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 2b8l_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 XXXXXXXXXV GGSMIIGGID HSLYTGSLWY TPIRREWYYE DATA SEQUENCE VIIVRVEING QDLKMDcKEY NYDKSIVDSG TTNLRLPKKV FEAAVKSIKA DATA SEQUENCE ASSTEKFPDG FWLGEQLVcW QAGTTPWNIF PVISLYLMGE VTNQSFRITI DATA SEQUENCE LPQQYLRPVE DVATSQDDcY KFAISQSSTG TVMGAVIMEG FYVVFDRARK DATA SEQUENCE RIGFAVSAcH VHDEFRTAAV EGPFVTLDME DcGYN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.661 176.600 0.102 0.000 1.382 1 E CA 0.000 56.449 56.400 0.082 0.000 0.976 1 E CB 0.000 29.753 29.700 0.089 0.000 0.812 2 M N 1.205 120.858 119.600 0.088 0.000 2.502 2 M HA 0.195 4.673 4.480 -0.004 0.000 0.243 2 M C 0.351 176.693 176.300 0.069 0.000 1.130 2 M CA 0.223 55.582 55.300 0.097 0.000 1.055 2 M CB 0.984 33.647 32.600 0.105 0.000 1.457 2 M HN -0.150 nan 8.290 nan 0.000 0.488 3 V N 2.404 122.345 119.914 0.045 0.000 2.637 3 V HA -0.037 4.081 4.120 -0.004 0.000 0.296 3 V C 0.282 176.374 176.094 -0.003 0.000 1.046 3 V CA 0.338 62.649 62.300 0.019 0.000 1.066 3 V CB 0.572 32.397 31.823 0.004 0.000 0.968 3 V HN 0.510 nan 8.190 nan 0.000 0.483 4 D N 2.749 123.144 120.400 -0.008 0.000 2.981 4 D HA -0.167 4.470 4.640 -0.004 0.000 0.223 4 D C 0.890 177.158 176.300 -0.054 0.000 1.151 4 D CA 1.225 55.208 54.000 -0.029 0.000 0.827 4 D CB -1.090 39.685 40.800 -0.041 0.000 1.101 4 D HN 0.921 nan 8.370 nan 0.000 0.426 5 N N 0.143 118.828 118.700 -0.024 0.000 2.398 5 N HA -0.014 4.724 4.740 -0.004 0.000 0.188 5 N C 0.359 175.860 175.510 -0.016 0.000 1.122 5 N CA 0.194 53.229 53.050 -0.025 0.000 0.866 5 N CB 0.180 38.706 38.487 0.066 0.000 0.970 5 N HN 0.353 nan 8.380 nan 0.000 0.462 6 L N 0.192 121.397 121.223 -0.031 0.000 2.334 6 L HA 0.552 4.890 4.340 -0.004 0.000 0.273 6 L C 0.359 177.140 176.870 -0.149 0.000 1.013 6 L CA -0.824 53.979 54.840 -0.062 0.000 0.816 6 L CB 1.810 43.881 42.059 0.019 0.000 1.278 6 L HN -0.037 nan 8.230 nan 0.000 0.431 7 R N 0.598 120.847 120.500 -0.418 0.000 2.869 7 R HA 0.854 5.192 4.340 -0.004 0.000 0.263 7 R C -0.814 175.035 176.300 -0.753 0.000 1.066 7 R CA -1.042 54.740 56.100 -0.531 0.000 0.960 7 R CB 2.398 32.372 30.300 -0.544 0.000 1.221 7 R HN 0.783 nan 8.270 nan 0.000 0.474 8 G N 0.548 109.083 108.800 -0.440 0.000 2.732 8 G HA2 0.258 4.216 3.960 -0.004 0.000 0.296 8 G HA3 0.258 4.216 3.960 -0.004 0.000 0.296 8 G C -1.215 173.648 174.900 -0.062 0.000 1.448 8 G CA -0.559 44.370 45.100 -0.285 0.000 0.911 8 G HN 0.143 nan 8.290 nan 0.000 0.528 9 K N 1.442 121.877 120.400 0.057 0.000 2.765 9 K HA 0.372 4.690 4.320 -0.004 0.000 0.246 9 K C 0.628 177.219 176.600 -0.015 0.000 1.254 9 K CA -0.074 56.240 56.287 0.046 0.000 1.219 9 K CB 0.467 33.016 32.500 0.082 0.000 1.747 9 K HN 0.962 nan 8.250 nan 0.000 0.372 10 S N 0.615 116.284 115.700 -0.051 0.000 3.530 10 S HA -0.182 4.286 4.470 -0.004 0.000 0.472 10 S C 0.752 175.320 174.600 -0.052 0.000 0.818 10 S CA 1.016 59.187 58.200 -0.049 0.000 1.367 10 S CB -1.514 61.668 63.200 -0.029 0.000 0.912 10 S HN 1.007 nan 8.310 nan 0.000 0.672 11 G N 3.162 111.906 108.800 -0.093 0.000 2.249 11 G HA2 -0.305 3.653 3.960 -0.004 0.000 0.273 11 G HA3 -0.305 3.653 3.960 -0.004 0.000 0.273 11 G C 0.191 175.072 174.900 -0.031 0.000 1.036 11 G CA 0.832 45.894 45.100 -0.064 0.000 0.824 11 G HN 0.854 nan 8.290 nan 0.000 0.504 12 Q N -0.789 118.996 119.800 -0.025 0.000 2.179 12 Q HA 0.474 4.812 4.340 -0.004 0.000 0.213 12 Q C 0.934 177.065 176.000 0.217 0.000 0.833 12 Q CA 0.246 56.099 55.803 0.082 0.000 0.990 12 Q CB 1.253 30.032 28.738 0.070 0.000 1.132 12 Q HN 1.581 nan 8.270 nan 0.000 0.493 13 G N 0.569 109.387 108.800 0.031 0.000 2.627 13 G HA2 -0.138 3.820 3.960 -0.004 0.000 0.680 13 G HA3 -0.138 3.820 3.960 -0.004 0.000 0.680 13 G C -1.526 173.310 174.900 -0.106 0.000 1.341 13 G CA -1.075 44.025 45.100 -0.000 0.000 0.835 13 G HN 0.098 nan 8.290 nan 0.000 0.643 14 Y N 1.051 121.325 120.300 -0.043 0.000 2.326 14 Y HA 0.633 5.181 4.550 -0.004 0.000 0.337 14 Y C 0.738 176.592 175.900 -0.077 0.000 1.023 14 Y CA -0.172 57.872 58.100 -0.092 0.000 1.143 14 Y CB 1.265 39.672 38.460 -0.088 0.000 1.183 14 Y HN 0.742 nan 8.280 nan 0.000 0.485 15 Y N 0.666 121.009 120.300 0.071 0.000 2.536 15 Y HA 0.818 5.366 4.550 -0.004 0.000 0.347 15 Y C -1.608 174.325 175.900 0.054 0.000 1.000 15 Y CA -1.828 56.288 58.100 0.027 0.000 1.051 15 Y CB 0.925 39.431 38.460 0.077 0.000 1.259 15 Y HN 0.389 nan 8.280 nan 0.000 0.468 16 V N 2.056 122.109 119.914 0.232 0.000 2.769 16 V HA 0.421 4.539 4.120 -0.004 0.000 0.312 16 V C -0.693 175.519 176.094 0.196 0.000 1.061 16 V CA -0.849 61.546 62.300 0.158 0.000 0.931 16 V CB 1.972 33.827 31.823 0.052 0.000 1.010 16 V HN 0.961 nan 8.190 nan 0.000 0.433 17 E N 5.448 125.765 120.200 0.193 0.000 2.338 17 E HA 0.429 4.777 4.350 -0.004 0.000 0.272 17 E C -0.826 175.818 176.600 0.074 0.000 1.029 17 E CA -0.001 56.496 56.400 0.160 0.000 0.872 17 E CB 1.182 31.001 29.700 0.199 0.000 1.015 17 E HN 0.553 nan 8.360 nan 0.000 0.417 18 M N 1.665 121.292 119.600 0.046 0.000 2.386 18 M HA 0.236 4.714 4.480 -0.004 0.000 0.293 18 M C -0.658 175.655 176.300 0.021 0.000 1.120 18 M CA -0.820 54.478 55.300 -0.004 0.000 0.909 18 M CB 2.449 35.018 32.600 -0.051 0.000 1.661 18 M HN 0.418 nan 8.290 nan 0.000 0.452 19 T N 0.651 115.213 114.554 0.013 0.000 2.770 19 T HA 0.732 5.079 4.350 -0.004 0.000 0.283 19 T C -0.433 174.289 174.700 0.037 0.000 0.988 19 T CA -0.751 61.362 62.100 0.022 0.000 0.957 19 T CB 0.970 69.846 68.868 0.015 0.000 0.930 19 T HN 0.604 nan 8.240 nan 0.000 0.443 20 V N 0.497 120.428 119.914 0.027 0.000 2.864 20 V HA 1.009 5.127 4.120 -0.004 0.000 0.314 20 V C 0.590 176.743 176.094 0.098 0.000 1.073 20 V CA 0.199 62.518 62.300 0.031 0.000 0.956 20 V CB 0.712 32.447 31.823 -0.147 0.000 1.023 20 V HN 1.851 nan 8.190 nan 0.000 0.435 21 G N 2.893 111.785 108.800 0.153 0.000 2.782 21 G HA2 0.119 4.077 3.960 -0.004 0.000 0.228 21 G HA3 0.119 4.077 3.960 -0.004 0.000 0.228 21 G C -0.326 174.651 174.900 0.129 0.000 1.372 21 G CA -0.257 44.961 45.100 0.197 0.000 0.862 21 G HN 2.084 nan 8.290 nan 0.000 0.547 22 S N 1.827 117.598 115.700 0.119 0.000 2.668 22 S HA 0.685 5.153 4.470 -0.004 0.000 0.277 22 S C -2.387 172.252 174.600 0.066 0.000 1.170 22 S CA -0.507 57.741 58.200 0.079 0.000 0.994 22 S CB 2.990 66.233 63.200 0.072 0.000 1.051 22 S HN 0.823 nan 8.310 nan 0.000 0.484 23 P HA 0.280 nan 4.420 nan 0.000 0.271 23 P C -2.862 174.468 177.300 0.050 0.000 1.244 23 P CA -1.458 61.666 63.100 0.041 0.000 0.793 23 P CB -1.069 30.647 31.700 0.026 0.000 0.984 24 P HA 0.082 nan 4.420 nan 0.000 0.262 24 P C -0.569 176.755 177.300 0.040 0.000 1.182 24 P CA 0.785 63.909 63.100 0.041 0.000 0.761 24 P CB 0.087 31.802 31.700 0.025 0.000 0.795 25 Q N 1.625 121.457 119.800 0.053 0.000 2.397 25 Q HA 0.276 4.613 4.340 -0.004 0.000 0.260 25 Q C -0.724 175.295 176.000 0.032 0.000 1.002 25 Q CA -0.362 55.470 55.803 0.049 0.000 0.716 25 Q CB 1.368 30.171 28.738 0.109 0.000 1.258 25 Q HN 0.336 nan 8.270 nan 0.000 0.477 26 T N 3.501 118.067 114.554 0.020 0.000 2.806 26 T HA 0.576 4.924 4.350 -0.004 0.000 0.290 26 T C -0.160 174.553 174.700 0.021 0.000 0.966 26 T CA -0.160 61.954 62.100 0.023 0.000 1.060 26 T CB 0.516 69.400 68.868 0.028 0.000 0.927 26 T HN 0.326 nan 8.240 nan 0.000 0.485 27 L N 2.849 124.090 121.223 0.031 0.000 2.376 27 L HA 0.498 4.836 4.340 -0.004 0.000 0.258 27 L C -0.036 176.867 176.870 0.056 0.000 1.013 27 L CA -1.119 53.739 54.840 0.030 0.000 0.822 27 L CB 2.102 44.175 42.059 0.023 0.000 1.388 27 L HN 0.550 nan 8.230 nan 0.000 0.413 28 N N 1.858 120.576 118.700 0.028 0.000 2.419 28 N HA 0.459 5.196 4.740 -0.004 0.000 0.264 28 N C -1.175 174.397 175.510 0.103 0.000 1.031 28 N CA -0.524 52.539 53.050 0.023 0.000 0.951 28 N CB 1.154 39.438 38.487 -0.338 0.000 1.101 28 N HN 0.233 nan 8.380 nan 0.000 0.488 29 I N 3.111 123.781 120.570 0.168 0.000 2.406 29 I HA 0.218 4.386 4.170 -0.004 0.000 0.290 29 I C 0.002 176.162 176.117 0.072 0.000 0.999 29 I CA -0.828 60.556 61.300 0.140 0.000 1.124 29 I CB 1.322 39.395 38.000 0.122 0.000 1.289 29 I HN 0.419 nan 8.210 nan 0.000 0.441 30 L N 7.532 128.678 121.223 -0.129 0.000 2.455 30 L HA 0.169 4.506 4.340 -0.004 0.000 0.272 30 L C -0.149 176.597 176.870 -0.207 0.000 1.174 30 L CA 0.248 54.870 54.840 -0.362 0.000 0.869 30 L CB 0.789 42.217 42.059 -1.053 0.000 1.130 30 L HN 0.339 nan 8.230 nan 0.000 0.474 31 V N 5.000 124.830 119.914 -0.140 0.000 2.389 31 V HA 0.210 4.328 4.120 -0.004 0.000 0.264 31 V C -0.337 175.674 176.094 -0.139 0.000 1.049 31 V CA -0.223 61.995 62.300 -0.137 0.000 0.932 31 V CB 0.884 32.641 31.823 -0.110 0.000 1.011 31 V HN 0.766 nan 8.190 nan 0.000 0.475 32 D N 3.296 123.618 120.400 -0.130 0.000 2.440 32 D HA 0.229 4.867 4.640 -0.004 0.000 0.252 32 D C 1.051 177.325 176.300 -0.043 0.000 1.180 32 D CA -0.229 53.726 54.000 -0.075 0.000 0.894 32 D CB 1.743 42.517 40.800 -0.043 0.000 1.111 32 D HN 0.575 nan 8.370 nan 0.000 0.544 33 T N -0.088 114.437 114.554 -0.048 0.000 3.148 33 T HA 0.158 4.506 4.350 -0.004 0.000 0.253 33 T C 1.474 176.302 174.700 0.214 0.000 1.134 33 T CA 0.266 62.378 62.100 0.019 0.000 1.051 33 T CB 0.174 68.919 68.868 -0.205 0.000 0.959 33 T HN 0.290 nan 8.240 nan 0.000 0.525 34 G N 0.807 109.709 108.800 0.171 0.000 3.189 34 G HA2 0.438 4.395 3.960 -0.004 0.000 0.225 34 G HA3 0.438 4.395 3.960 -0.004 0.000 0.225 34 G C 0.321 175.395 174.900 0.290 0.000 1.159 34 G CA 0.134 45.382 45.100 0.247 0.000 0.763 34 G HN 0.780 nan 8.290 nan 0.000 0.549 35 S N -1.970 113.853 115.700 0.205 0.000 2.688 35 S HA 0.640 5.108 4.470 -0.004 0.000 0.275 35 S C -0.120 174.540 174.600 0.100 0.000 1.175 35 S CA -0.254 58.055 58.200 0.181 0.000 0.818 35 S CB 1.728 65.140 63.200 0.355 0.000 1.157 35 S HN -0.052 nan 8.310 nan 0.000 0.482 36 S N 0.212 115.964 115.700 0.086 0.000 2.937 36 S HA 0.397 4.865 4.470 -0.004 0.000 0.252 36 S C -0.685 174.002 174.600 0.146 0.000 1.022 36 S CA -0.470 57.778 58.200 0.079 0.000 1.079 36 S CB -0.406 62.807 63.200 0.022 0.000 1.035 36 S HN 0.666 nan 8.310 nan 0.000 0.594 37 N N 1.338 120.163 118.700 0.209 0.000 2.399 37 N HA 0.475 5.212 4.740 -0.004 0.000 0.295 37 N C -1.316 174.411 175.510 0.361 0.000 1.048 37 N CA -0.454 52.765 53.050 0.282 0.000 0.886 37 N CB 1.151 39.832 38.487 0.322 0.000 1.185 37 N HN 0.309 nan 8.380 nan 0.000 0.487 38 F N 2.162 122.204 119.950 0.153 0.000 2.391 38 F HA 0.691 5.215 4.527 -0.004 0.000 0.359 38 F C -0.421 175.409 175.800 0.050 0.000 1.122 38 F CA -0.619 57.426 58.000 0.075 0.000 1.120 38 F CB 0.395 39.432 39.000 0.061 0.000 1.142 38 F HN 0.468 nan 8.300 nan 0.000 0.483 39 A N 5.720 128.403 122.820 -0.228 0.000 2.515 39 A HA 0.737 5.055 4.320 -0.004 0.000 0.298 39 A C -1.517 175.785 177.584 -0.470 0.000 1.059 39 A CA -0.516 51.220 52.037 -0.501 0.000 0.698 39 A CB 1.740 20.312 19.000 -0.713 0.000 1.289 39 A HN 1.046 nan 8.150 nan 0.000 0.404 40 V N -0.559 119.087 119.914 -0.448 0.000 2.841 40 V HA 0.909 5.027 4.120 -0.004 0.000 0.310 40 V C 0.378 176.444 176.094 -0.046 0.000 1.090 40 V CA -0.217 61.964 62.300 -0.198 0.000 0.930 40 V CB 1.217 32.869 31.823 -0.285 0.000 1.014 40 V HN 1.811 nan 8.190 nan 0.000 0.425 41 G N 1.962 110.833 108.800 0.118 0.000 2.353 41 G HA2 0.504 4.462 3.960 -0.004 0.000 0.239 41 G HA3 0.504 4.462 3.960 -0.004 0.000 0.239 41 G C 0.551 175.508 174.900 0.096 0.000 1.295 41 G CA 0.190 45.349 45.100 0.099 0.000 0.884 41 G HN 2.011 nan 8.290 nan 0.000 0.537 42 A N 1.308 124.150 122.820 0.037 0.000 2.624 42 A HA 0.782 5.100 4.320 -0.004 0.000 0.287 42 A C 0.662 178.144 177.584 -0.169 0.000 1.087 42 A CA 0.752 52.823 52.037 0.057 0.000 0.964 42 A CB 0.124 19.139 19.000 0.026 0.000 1.231 42 A HN 1.907 nan 8.150 nan 0.000 0.551 43 A N 0.538 123.083 122.820 -0.458 0.000 2.594 43 A HA 0.779 5.097 4.320 -0.004 0.000 0.295 43 A C -3.225 173.785 177.584 -0.955 0.000 1.071 43 A CA -1.451 50.127 52.037 -0.764 0.000 0.685 43 A CB 0.936 19.744 19.000 -0.320 0.000 1.285 43 A HN 0.044 nan 8.150 nan 0.000 0.405 44 P HA 0.178 nan 4.420 nan 0.000 0.267 44 P C -0.951 176.233 177.300 -0.193 0.000 1.200 44 P CA 0.647 63.476 63.100 -0.452 0.000 0.772 44 P CB 0.410 31.980 31.700 -0.218 0.000 0.855 45 H N 1.999 120.930 119.070 -0.232 0.000 3.085 45 H HA 0.203 4.756 4.556 -0.004 0.000 0.356 45 H C -2.196 172.995 175.328 -0.227 0.000 1.178 45 H CA -1.458 54.447 56.048 -0.237 0.000 1.214 45 H CB 1.978 31.568 29.762 -0.287 0.000 1.881 45 H HN 0.059 nan 8.280 nan 0.000 0.538 46 P HA -0.086 nan 4.420 nan 0.000 0.217 46 P C 0.919 178.259 177.300 0.068 0.000 1.148 46 P CA 1.464 64.407 63.100 -0.261 0.000 0.828 46 P CB -0.018 31.374 31.700 -0.514 0.000 0.783 47 F N -2.106 117.914 119.950 0.117 0.000 2.727 47 F HA 0.183 4.707 4.527 -0.004 0.000 0.302 47 F C 0.832 176.408 175.800 -0.374 0.000 1.097 47 F CA -0.605 57.329 58.000 -0.110 0.000 1.330 47 F CB 0.218 39.185 39.000 -0.055 0.000 1.084 47 F HN -0.211 nan 8.300 nan 0.000 0.578 48 L N 0.600 121.723 121.223 -0.166 0.000 2.296 48 L HA 0.302 4.640 4.340 -0.004 0.000 0.286 48 L C 0.975 177.717 176.870 -0.212 0.000 1.023 48 L CA -0.709 53.939 54.840 -0.321 0.000 0.812 48 L CB 1.209 43.061 42.059 -0.345 0.000 1.223 48 L HN 0.097 nan 8.230 nan 0.000 0.421 49 H N 3.039 122.063 119.070 -0.076 0.000 2.448 49 H HA 0.096 4.650 4.556 -0.004 0.000 0.292 49 H C 0.340 175.638 175.328 -0.049 0.000 1.035 49 H CA 0.631 56.648 56.048 -0.051 0.000 1.349 49 H CB 0.426 30.145 29.762 -0.071 0.000 1.425 49 H HN 0.565 nan 8.280 nan 0.000 0.539 50 R N -0.764 119.764 120.500 0.045 0.000 2.781 50 R HA 0.446 4.784 4.340 -0.004 0.000 0.269 50 R C -1.675 174.625 176.300 0.000 0.000 1.025 50 R CA -0.985 55.079 56.100 -0.060 0.000 0.914 50 R CB 1.866 32.116 30.300 -0.085 0.000 1.236 50 R HN 0.025 nan 8.270 nan 0.000 0.465 51 Y N -2.462 117.815 120.300 -0.038 0.000 2.656 51 Y HA 0.454 5.002 4.550 -0.004 0.000 0.334 51 Y C -1.639 174.289 175.900 0.046 0.000 1.179 51 Y CA -1.739 56.344 58.100 -0.028 0.000 1.050 51 Y CB 0.558 38.978 38.460 -0.067 0.000 1.308 51 Y HN 0.600 nan 8.280 nan 0.000 0.456 52 Y N 2.822 123.186 120.300 0.106 0.000 2.496 52 Y HA 0.312 4.860 4.550 -0.004 0.000 0.334 52 Y C -0.440 175.494 175.900 0.057 0.000 1.080 52 Y CA -0.529 57.579 58.100 0.012 0.000 1.355 52 Y CB 0.797 39.230 38.460 -0.045 0.000 1.193 52 Y HN 0.693 nan 8.280 nan 0.000 0.523 53 Q N 7.267 126.991 119.800 -0.127 0.000 2.506 53 Q HA 0.270 4.608 4.340 -0.004 0.000 0.242 53 Q C 0.941 176.650 176.000 -0.485 0.000 1.060 53 Q CA -0.420 55.245 55.803 -0.229 0.000 0.826 53 Q CB 0.930 29.601 28.738 -0.113 0.000 1.169 53 Q HN 0.806 nan 8.270 nan 0.000 0.521 54 R N 1.117 121.130 120.500 -0.811 0.000 2.105 54 R HA -0.214 4.124 4.340 -0.004 0.000 0.239 54 R C 2.183 178.241 176.300 -0.403 0.000 1.135 54 R CA 1.586 57.139 56.100 -0.912 0.000 0.967 54 R CB 0.064 29.632 30.300 -1.219 0.000 0.861 54 R HN 0.605 nan 8.270 nan 0.000 0.442 55 Q N 1.098 120.748 119.800 -0.250 0.000 2.226 55 Q HA -0.154 4.184 4.340 -0.004 0.000 0.204 55 Q C 1.676 177.637 176.000 -0.066 0.000 0.975 55 Q CA 1.489 57.227 55.803 -0.108 0.000 0.866 55 Q CB -0.214 28.480 28.738 -0.073 0.000 0.915 55 Q HN 0.440 nan 8.270 nan 0.000 0.440 56 L N 1.085 122.256 121.223 -0.086 0.000 2.554 56 L HA 0.162 4.500 4.340 -0.004 0.000 0.226 56 L C 1.078 177.946 176.870 -0.003 0.000 1.137 56 L CA 0.015 54.832 54.840 -0.038 0.000 0.863 56 L CB 0.165 42.199 42.059 -0.042 0.000 0.985 56 L HN 0.021 nan 8.230 nan 0.000 0.451 57 S N -0.314 115.386 115.700 0.000 0.000 2.420 57 S HA 0.148 4.616 4.470 -0.004 0.000 0.313 57 S C 1.266 175.932 174.600 0.111 0.000 1.079 57 S CA -0.470 57.779 58.200 0.082 0.000 1.104 57 S CB 1.064 64.356 63.200 0.154 0.000 0.969 57 S HN 0.325 nan 8.310 nan 0.000 0.471 58 S N 3.096 118.850 115.700 0.090 0.000 2.474 58 S HA -0.099 4.369 4.470 -0.004 0.000 0.235 58 S C 1.491 176.150 174.600 0.098 0.000 0.997 58 S CA 1.160 59.409 58.200 0.082 0.000 0.949 58 S CB -0.727 62.507 63.200 0.056 0.000 0.766 58 S HN 0.843 nan 8.310 nan 0.000 0.517 59 T N -2.572 112.056 114.554 0.124 0.000 3.086 59 T HA 0.213 4.561 4.350 -0.004 0.000 0.250 59 T C 0.252 175.043 174.700 0.152 0.000 1.074 59 T CA -0.557 61.612 62.100 0.116 0.000 0.988 59 T CB -0.659 68.273 68.868 0.107 0.000 0.988 59 T HN 0.410 nan 8.240 nan 0.000 0.530 60 Y N 3.148 123.495 120.300 0.079 0.000 2.511 60 Y HA 0.408 4.956 4.550 -0.004 0.000 0.332 60 Y C 0.167 176.105 175.900 0.063 0.000 1.177 60 Y CA -1.071 57.085 58.100 0.093 0.000 1.422 60 Y CB 0.418 38.921 38.460 0.072 0.000 1.271 60 Y HN 0.048 nan 8.280 nan 0.000 0.550 61 R N 4.686 124.730 120.500 -0.760 0.000 2.476 61 R HA 0.169 4.507 4.340 -0.004 0.000 0.305 61 R C -1.530 174.270 176.300 -0.834 0.000 0.965 61 R CA -1.029 54.726 56.100 -0.575 0.000 0.867 61 R CB 1.146 31.297 30.300 -0.249 0.000 1.176 61 R HN 0.637 nan 8.270 nan 0.000 0.447 62 D N 3.118 123.179 120.400 -0.565 0.000 2.348 62 D HA 0.051 4.689 4.640 -0.004 0.000 0.253 62 D C 0.701 176.930 176.300 -0.119 0.000 1.161 62 D CA -0.098 53.743 54.000 -0.265 0.000 0.876 62 D CB 1.129 41.928 40.800 -0.003 0.000 1.160 62 D HN 0.480 nan 8.370 nan 0.000 0.459 63 L N 3.465 124.657 121.223 -0.051 0.000 2.599 63 L HA 0.153 4.491 4.340 -0.004 0.000 0.230 63 L C 0.883 177.763 176.870 0.015 0.000 1.141 63 L CA -0.023 54.810 54.840 -0.012 0.000 0.877 63 L CB -0.227 41.842 42.059 0.017 0.000 1.009 63 L HN 0.536 nan 8.230 nan 0.000 0.447 64 R N 0.385 120.902 120.500 0.029 0.000 3.422 64 R HA -0.197 4.141 4.340 -0.004 0.000 0.267 64 R C -0.099 176.226 176.300 0.042 0.000 1.074 64 R CA 0.659 56.781 56.100 0.036 0.000 0.718 64 R CB -1.618 28.695 30.300 0.021 0.000 1.157 64 R HN 0.256 nan 8.270 nan 0.000 0.440 65 K N -0.343 120.091 120.400 0.057 0.000 2.542 65 K HA 0.490 4.808 4.320 -0.004 0.000 0.259 65 K C -0.218 176.431 176.600 0.081 0.000 0.932 65 K CA -0.158 56.165 56.287 0.059 0.000 0.820 65 K CB 1.823 34.354 32.500 0.052 0.000 1.345 65 K HN 0.131 nan 8.250 nan 0.000 0.432 66 G N 1.090 109.938 108.800 0.079 0.000 2.502 66 G HA2 0.581 4.539 3.960 -0.004 0.000 0.305 66 G HA3 0.581 4.539 3.960 -0.004 0.000 0.305 66 G C -1.298 173.672 174.900 0.117 0.000 1.190 66 G CA -0.523 44.639 45.100 0.105 0.000 0.933 66 G HN 0.394 nan 8.290 nan 0.000 0.503 67 V N 0.193 120.205 119.914 0.163 0.000 2.932 67 V HA 0.703 4.821 4.120 -0.004 0.000 0.307 67 V C -2.078 174.096 176.094 0.133 0.000 1.147 67 V CA -0.944 61.444 62.300 0.146 0.000 0.951 67 V CB 1.933 33.873 31.823 0.195 0.000 1.031 67 V HN 0.812 nan 8.190 nan 0.000 0.426 68 Y N 5.051 125.244 120.300 -0.179 0.000 2.373 68 Y HA 0.781 5.329 4.550 -0.004 0.000 0.336 68 Y C -1.178 174.357 175.900 -0.609 0.000 0.979 68 Y CA -0.629 57.263 58.100 -0.347 0.000 1.080 68 Y CB 2.171 40.510 38.460 -0.203 0.000 1.190 68 Y HN 0.470 nan 8.280 nan 0.000 0.446 69 V N 8.892 127.846 119.914 -1.600 0.000 2.409 69 V HA 0.468 4.586 4.120 -0.004 0.000 0.290 69 V C -2.558 172.599 176.094 -1.562 0.000 1.017 69 V CA -1.573 59.821 62.300 -1.510 0.000 0.841 69 V CB 1.719 32.507 31.823 -1.725 0.000 1.003 69 V HN 0.653 nan 8.190 nan 0.000 0.426 70 P HA 0.545 nan 4.420 nan 0.000 0.298 70 P C -1.636 175.316 177.300 -0.580 0.000 1.314 70 P CA -0.430 62.279 63.100 -0.652 0.000 0.854 70 P CB 1.685 33.226 31.700 -0.265 0.000 1.019 71 Y N -0.303 119.908 120.300 -0.150 0.000 2.730 71 Y HA 0.304 4.852 4.550 -0.004 0.000 0.325 71 Y C 2.326 178.222 175.900 -0.005 0.000 1.132 71 Y CA -0.378 57.697 58.100 -0.042 0.000 1.206 71 Y CB 0.145 38.626 38.460 0.035 0.000 1.390 71 Y HN 0.180 nan 8.280 nan 0.000 0.555 72 T N -0.541 114.137 114.554 0.206 0.000 2.788 72 T HA -0.182 4.166 4.350 -0.004 0.000 0.268 72 T C 0.367 175.136 174.700 0.116 0.000 1.044 72 T CA 1.280 63.444 62.100 0.107 0.000 1.139 72 T CB -0.120 68.789 68.868 0.068 0.000 0.867 72 T HN 0.425 nan 8.240 nan 0.000 0.454 73 Q N 0.219 120.117 119.800 0.163 0.000 2.339 73 Q HA 0.476 4.814 4.340 -0.004 0.000 0.268 73 Q C -0.174 175.964 176.000 0.231 0.000 1.027 73 Q CA -0.235 55.658 55.803 0.151 0.000 0.759 73 Q CB 1.056 29.858 28.738 0.107 0.000 1.244 73 Q HN 0.451 nan 8.270 nan 0.000 0.464 74 G N 1.885 110.816 108.800 0.218 0.000 2.756 74 G HA2 0.219 4.177 3.960 -0.004 0.000 0.678 74 G HA3 0.219 4.177 3.960 -0.004 0.000 0.678 74 G C -1.115 173.925 174.900 0.234 0.000 1.349 74 G CA -0.447 44.818 45.100 0.274 0.000 0.847 74 G HN 1.294 nan 8.290 nan 0.000 0.548 75 A N -0.309 122.585 122.820 0.123 0.000 2.597 75 A HA 0.884 5.202 4.320 -0.004 0.000 0.292 75 A C -0.848 176.589 177.584 -0.245 0.000 1.057 75 A CA 0.319 52.212 52.037 -0.239 0.000 0.674 75 A CB 0.944 19.760 19.000 -0.308 0.000 1.278 75 A HN 2.424 nan 8.150 nan 0.000 0.416 76 W N -0.436 120.556 121.300 -0.514 0.000 3.118 76 W HA 0.811 5.469 4.660 -0.003 0.000 0.328 76 W C -0.706 175.629 176.519 -0.306 0.000 1.239 76 W CA -0.653 56.468 57.345 -0.374 0.000 1.176 76 W CB 1.484 30.640 29.460 -0.506 0.000 1.433 76 W HN 1.496 nan 8.180 nan 0.000 0.562 77 A N 1.184 124.252 122.820 0.413 0.000 2.365 77 A HA 0.976 5.293 4.320 -0.004 0.000 0.318 77 A C -0.381 177.479 177.584 0.460 0.000 1.091 77 A CA -0.064 52.221 52.037 0.412 0.000 0.763 77 A CB 1.605 20.803 19.000 0.329 0.000 1.248 77 A HN 1.344 nan 8.150 nan 0.000 0.442 78 G N 0.100 109.159 108.800 0.432 0.000 2.682 78 G HA2 0.611 4.569 3.960 -0.004 0.000 0.303 78 G HA3 0.611 4.569 3.960 -0.004 0.000 0.303 78 G C -1.637 173.391 174.900 0.213 0.000 1.341 78 G CA -0.607 44.653 45.100 0.267 0.000 0.784 78 G HN 0.675 nan 8.290 nan 0.000 0.497 79 E N -0.174 120.119 120.200 0.154 0.000 2.210 79 E HA 0.472 4.820 4.350 -0.004 0.000 0.266 79 E C -0.512 176.191 176.600 0.172 0.000 0.883 79 E CA -0.549 55.941 56.400 0.151 0.000 0.761 79 E CB 2.676 32.452 29.700 0.128 0.000 1.156 79 E HN 0.278 nan 8.360 nan 0.000 0.412 80 L N 2.049 123.370 121.223 0.163 0.000 2.417 80 L HA 0.631 4.968 4.340 -0.004 0.000 0.268 80 L C 0.715 177.683 176.870 0.163 0.000 1.158 80 L CA 0.087 55.022 54.840 0.158 0.000 0.819 80 L CB 0.791 42.924 42.059 0.124 0.000 1.112 80 L HN 0.724 nan 8.230 nan 0.000 0.458 81 G N 0.308 109.206 108.800 0.162 0.000 2.488 81 G HA2 0.565 4.523 3.960 -0.004 0.000 0.301 81 G HA3 0.565 4.523 3.960 -0.004 0.000 0.301 81 G C -1.309 173.638 174.900 0.078 0.000 1.339 81 G CA -0.070 45.065 45.100 0.058 0.000 0.803 81 G HN 0.600 nan 8.290 nan 0.000 0.482 82 T N -1.979 112.554 114.554 -0.035 0.000 2.903 82 T HA 0.777 5.125 4.350 -0.004 0.000 0.299 82 T C -1.579 173.190 174.700 0.114 0.000 1.093 82 T CA -0.632 61.510 62.100 0.070 0.000 1.002 82 T CB 2.967 71.852 68.868 0.028 0.000 1.127 82 T HN 0.704 nan 8.240 nan 0.000 0.488 83 D N -0.020 120.493 120.400 0.188 0.000 2.671 83 D HA 0.337 4.975 4.640 -0.004 0.000 0.273 83 D C -0.938 175.468 176.300 0.177 0.000 1.264 83 D CA -0.658 53.476 54.000 0.223 0.000 0.788 83 D CB 1.788 42.809 40.800 0.370 0.000 1.324 83 D HN 0.695 nan 8.370 nan 0.000 0.424 84 L N 0.829 122.144 121.223 0.153 0.000 2.380 84 L HA 0.511 4.849 4.340 -0.004 0.000 0.273 84 L C -0.173 176.780 176.870 0.138 0.000 1.138 84 L CA -0.466 54.447 54.840 0.121 0.000 0.832 84 L CB 1.021 43.136 42.059 0.093 0.000 1.124 84 L HN 0.085 nan 8.230 nan 0.000 0.454 85 V N 2.009 122.009 119.914 0.144 0.000 2.686 85 V HA 0.514 4.632 4.120 -0.004 0.000 0.306 85 V C -0.428 175.743 176.094 0.127 0.000 1.065 85 V CA -0.437 61.959 62.300 0.159 0.000 0.894 85 V CB 2.127 34.111 31.823 0.268 0.000 1.004 85 V HN 0.837 nan 8.190 nan 0.000 0.424 86 S N 3.898 119.642 115.700 0.074 0.000 2.595 86 S HA 0.745 5.213 4.470 -0.004 0.000 0.281 86 S C -0.855 173.751 174.600 0.010 0.000 1.117 86 S CA -0.584 57.646 58.200 0.049 0.000 0.873 86 S CB 2.035 65.250 63.200 0.025 0.000 1.108 86 S HN 0.565 nan 8.310 nan 0.000 0.477 87 I N 2.819 123.393 120.570 0.006 0.000 2.437 87 I HA 0.279 4.447 4.170 -0.004 0.000 0.279 87 I C -1.983 174.109 176.117 -0.041 0.000 1.028 87 I CA -2.272 59.017 61.300 -0.018 0.000 1.142 87 I CB 1.791 39.788 38.000 -0.004 0.000 1.266 87 I HN 0.394 nan 8.210 nan 0.000 0.461 88 P HA -0.208 nan 4.420 nan 0.000 0.217 88 P C 0.741 177.814 177.300 -0.379 0.000 1.158 88 P CA 1.671 64.605 63.100 -0.275 0.000 0.887 88 P CB 0.049 31.516 31.700 -0.389 0.000 0.792 89 H N -1.662 117.426 119.070 0.031 0.000 2.550 89 H HA 0.458 5.012 4.556 -0.004 0.000 0.304 89 H C 1.139 176.490 175.328 0.038 0.000 1.086 89 H CA 0.210 56.278 56.048 0.033 0.000 1.089 89 H CB -0.096 29.686 29.762 0.033 0.000 1.528 89 H HN 0.143 nan 8.280 nan 0.000 0.539 90 G N 1.209 110.055 108.800 0.078 0.000 3.252 90 G HA2 0.283 4.240 3.960 -0.004 0.000 0.181 90 G HA3 0.283 4.240 3.960 -0.004 0.000 0.181 90 G C -2.421 172.516 174.900 0.061 0.000 1.187 90 G CA -1.192 43.955 45.100 0.079 0.000 0.886 90 G HN -0.062 nan 8.290 nan 0.000 0.615 91 P HA 0.077 nan 4.420 nan 0.000 0.269 91 P C -0.795 176.520 177.300 0.025 0.000 1.209 91 P CA -0.139 62.986 63.100 0.043 0.000 0.776 91 P CB 0.844 32.561 31.700 0.028 0.000 0.876 92 N N 2.165 120.878 118.700 0.022 0.000 3.245 92 N HA 0.231 4.968 4.740 -0.004 0.000 0.296 92 N C -0.533 174.983 175.510 0.009 0.000 1.254 92 N CA -0.264 52.794 53.050 0.013 0.000 1.190 92 N CB -0.938 37.559 38.487 0.016 0.000 1.460 92 N HN 0.234 nan 8.380 nan 0.000 0.538 93 V N -1.793 118.124 119.914 0.004 0.000 3.206 93 V HA 0.737 4.855 4.120 -0.004 0.000 0.305 93 V C -0.401 175.693 176.094 0.001 0.000 1.257 93 V CA -0.826 61.472 62.300 -0.004 0.000 1.057 93 V CB 1.865 33.672 31.823 -0.027 0.000 1.075 93 V HN 0.102 nan 8.190 nan 0.000 0.443 94 T N 1.694 116.246 114.554 -0.003 0.000 2.928 94 T HA 0.747 5.095 4.350 -0.004 0.000 0.296 94 T C -0.559 174.137 174.700 -0.007 0.000 1.000 94 T CA -0.216 61.891 62.100 0.012 0.000 0.989 94 T CB 1.370 70.250 68.868 0.020 0.000 1.005 94 T HN 1.673 nan 8.240 nan 0.000 0.442 95 V N 1.215 121.127 119.914 -0.003 0.000 3.074 95 V HA 0.777 4.895 4.120 -0.004 0.000 0.314 95 V C -0.456 175.647 176.094 0.015 0.000 1.117 95 V CA -1.593 60.683 62.300 -0.040 0.000 1.014 95 V CB 2.059 33.788 31.823 -0.157 0.000 1.057 95 V HN 0.840 nan 8.190 nan 0.000 0.438 96 R N 1.765 122.266 120.500 0.002 0.000 2.207 96 R HA 0.798 5.136 4.340 -0.004 0.000 0.334 96 R C -0.342 175.987 176.300 0.048 0.000 1.013 96 R CA 0.307 56.433 56.100 0.044 0.000 0.858 96 R CB 0.868 31.185 30.300 0.027 0.000 1.094 96 R HN 1.276 nan 8.270 nan 0.000 0.457 97 A N 4.023 126.922 122.820 0.131 0.000 2.423 97 A HA 0.450 4.768 4.320 -0.004 0.000 0.304 97 A C -0.994 176.729 177.584 0.232 0.000 1.104 97 A CA -1.080 51.064 52.037 0.178 0.000 0.757 97 A CB 1.270 20.459 19.000 0.314 0.000 1.313 97 A HN 0.781 nan 8.150 nan 0.000 0.423 98 N N 0.290 119.126 118.700 0.227 0.000 2.492 98 N HA 0.414 5.151 4.740 -0.004 0.000 0.260 98 N C -0.863 174.819 175.510 0.287 0.000 1.215 98 N CA 0.669 53.846 53.050 0.212 0.000 0.923 98 N CB 0.562 39.156 38.487 0.179 0.000 1.092 98 N HN 0.515 nan 8.380 nan 0.000 0.448 99 I N 0.592 121.273 120.570 0.185 0.000 2.607 99 I HA 0.338 4.506 4.170 -0.004 0.000 0.290 99 I C -0.527 175.607 176.117 0.028 0.000 1.129 99 I CA -1.017 60.293 61.300 0.016 0.000 1.042 99 I CB 2.026 39.986 38.000 -0.067 0.000 1.242 99 I HN 0.350 nan 8.210 nan 0.000 0.421 100 A N 4.551 127.320 122.820 -0.086 0.000 2.260 100 A HA 0.816 5.134 4.320 -0.004 0.000 0.308 100 A C 0.081 177.569 177.584 -0.160 0.000 1.254 100 A CA -0.480 51.537 52.037 -0.033 0.000 0.874 100 A CB 0.858 19.883 19.000 0.040 0.000 1.153 100 A HN 0.818 nan 8.150 nan 0.000 0.527 101 A N 3.894 126.707 122.820 -0.011 0.000 2.343 101 A HA 0.544 4.862 4.320 -0.004 0.000 0.305 101 A C 0.050 177.590 177.584 -0.072 0.000 1.308 101 A CA -0.328 51.709 52.037 0.001 0.000 0.949 101 A CB -0.458 18.576 19.000 0.057 0.000 1.148 101 A HN 0.763 nan 8.150 nan 0.000 0.545 102 I N 3.561 124.023 120.570 -0.180 0.000 2.505 102 I HA 0.045 4.212 4.170 -0.004 0.000 0.287 102 I C 1.539 177.660 176.117 0.008 0.000 1.104 102 I CA 0.338 61.545 61.300 -0.155 0.000 1.387 102 I CB 0.908 38.749 38.000 -0.266 0.000 1.404 102 I HN 0.836 nan 8.210 nan 0.000 0.528 103 T N 0.783 115.373 114.554 0.058 0.000 2.990 103 T HA 0.235 4.583 4.350 -0.004 0.000 0.250 103 T C 0.434 175.188 174.700 0.089 0.000 1.041 103 T CA -0.050 62.077 62.100 0.044 0.000 1.010 103 T CB 0.417 69.306 68.868 0.034 0.000 1.003 103 T HN 0.456 nan 8.240 nan 0.000 0.499 104 E N 0.765 121.058 120.200 0.154 0.000 2.366 104 E HA 0.640 4.988 4.350 -0.004 0.000 0.278 104 E C -1.452 175.291 176.600 0.238 0.000 0.923 104 E CA -0.421 56.087 56.400 0.181 0.000 0.761 104 E CB 2.387 32.175 29.700 0.146 0.000 1.231 104 E HN 0.362 nan 8.360 nan 0.000 0.443 105 S N 1.510 117.362 115.700 0.254 0.000 2.588 105 S HA 0.710 5.178 4.470 -0.004 0.000 0.269 105 S C -1.698 173.043 174.600 0.234 0.000 1.157 105 S CA -1.060 57.287 58.200 0.245 0.000 0.824 105 S CB 1.752 65.094 63.200 0.237 0.000 1.126 105 S HN 0.359 nan 8.310 nan 0.000 0.464 106 D N 0.303 120.828 120.400 0.208 0.000 2.686 106 D HA 0.405 5.043 4.640 -0.004 0.000 0.249 106 D C -0.792 175.637 176.300 0.215 0.000 1.260 106 D CA -0.415 53.701 54.000 0.193 0.000 0.910 106 D CB 0.794 41.684 40.800 0.151 0.000 1.323 106 D HN 0.707 nan 8.370 nan 0.000 0.561 107 K N 2.319 122.855 120.400 0.227 0.000 3.035 107 K HA -0.253 4.064 4.320 -0.004 0.000 0.262 107 K C -0.048 176.706 176.600 0.256 0.000 1.024 107 K CA 0.547 56.969 56.287 0.224 0.000 0.748 107 K CB -1.231 31.374 32.500 0.175 0.000 1.247 107 K HN 0.456 nan 8.250 nan 0.000 0.482 108 F N 0.173 120.159 119.950 0.059 0.000 2.389 108 F HA 0.267 4.791 4.527 -0.004 0.000 0.275 108 F C 0.688 176.460 175.800 -0.048 0.000 1.009 108 F CA -0.063 57.917 58.000 -0.033 0.000 1.187 108 F CB 0.209 39.105 39.000 -0.174 0.000 1.139 108 F HN -0.046 nan 8.300 nan 0.000 0.613 109 F N 2.162 122.055 119.950 -0.094 0.000 2.518 109 F HA 0.215 4.740 4.527 -0.003 0.000 0.359 109 F C 0.114 175.777 175.800 -0.228 0.000 1.118 109 F CA 0.071 57.794 58.000 -0.463 0.000 1.287 109 F CB 0.167 38.885 39.000 -0.470 0.000 1.132 109 F HN -0.221 nan 8.300 nan 0.000 0.587 110 I N 2.702 123.050 120.570 -0.370 0.000 2.378 110 I HA 0.125 4.293 4.170 -0.004 0.000 0.291 110 I C 0.025 175.794 176.117 -0.579 0.000 0.992 110 I CA -0.613 60.483 61.300 -0.339 0.000 1.154 110 I CB 1.363 39.209 38.000 -0.257 0.000 1.315 110 I HN 0.594 nan 8.210 nan 0.000 0.448 111 N N 4.763 122.844 118.700 -1.030 0.000 2.411 111 N HA 0.033 4.771 4.740 -0.004 0.000 0.265 111 N C 1.044 176.218 175.510 -0.559 0.000 1.266 111 N CA 1.026 53.337 53.050 -1.231 0.000 0.889 111 N CB 0.429 37.963 38.487 -1.589 0.000 1.069 111 N HN 1.005 nan 8.380 nan 0.000 0.476 112 G N 1.778 110.341 108.800 -0.396 0.000 2.159 112 G HA2 -0.337 3.621 3.960 -0.004 0.000 0.256 112 G HA3 -0.337 3.621 3.960 -0.004 0.000 0.256 112 G C 0.869 175.668 174.900 -0.168 0.000 0.977 112 G CA 0.582 45.556 45.100 -0.210 0.000 0.652 112 G HN 0.746 nan 8.290 nan 0.000 0.531 113 S N -0.170 115.359 115.700 -0.285 0.000 2.461 113 S HA 0.059 4.526 4.470 -0.004 0.000 0.228 113 S C 1.388 175.910 174.600 -0.130 0.000 1.005 113 S CA 1.297 59.368 58.200 -0.214 0.000 0.942 113 S CB -0.151 62.747 63.200 -0.503 0.000 0.776 113 S HN 1.553 nan 8.310 nan 0.000 0.514 114 N N 0.441 118.991 118.700 -0.250 0.000 2.909 114 N HA -0.119 4.619 4.740 -0.004 0.000 0.242 114 N C -0.404 174.841 175.510 -0.441 0.000 0.975 114 N CA 1.470 54.398 53.050 -0.203 0.000 0.921 114 N CB -1.839 36.622 38.487 -0.043 0.000 1.112 114 N HN 0.884 nan 8.380 nan 0.000 0.581 115 W N -0.332 120.727 121.300 -0.400 0.000 2.570 115 W HA 0.679 5.337 4.660 -0.003 0.000 0.337 115 W C 0.114 176.530 176.519 -0.172 0.000 1.067 115 W CA -0.625 56.482 57.345 -0.397 0.000 1.229 115 W CB 0.499 29.806 29.460 -0.254 0.000 1.355 115 W HN -0.006 nan 8.180 nan 0.000 0.555 116 E N 1.337 121.654 120.200 0.196 0.000 2.630 116 E HA 0.363 4.711 4.350 -0.004 0.000 0.218 116 E C 0.560 177.386 176.600 0.377 0.000 0.977 116 E CA -0.059 56.401 56.400 0.100 0.000 1.038 116 E CB 1.399 31.070 29.700 -0.049 0.000 1.051 116 E HN 0.644 nan 8.360 nan 0.000 0.487 117 G N 0.315 109.437 108.800 0.536 0.000 2.606 117 G HA2 0.626 4.583 3.960 -0.004 0.000 0.300 117 G HA3 0.626 4.583 3.960 -0.004 0.000 0.300 117 G C -1.844 173.226 174.900 0.282 0.000 1.360 117 G CA -0.680 44.653 45.100 0.388 0.000 0.783 117 G HN 0.065 nan 8.290 nan 0.000 0.484 118 I N -0.533 120.156 120.570 0.198 0.000 2.656 118 I HA 0.633 4.801 4.170 -0.004 0.000 0.292 118 I C -1.759 174.488 176.117 0.217 0.000 1.144 118 I CA -1.139 60.232 61.300 0.118 0.000 1.038 118 I CB 2.179 40.305 38.000 0.209 0.000 1.244 118 I HN 0.485 nan 8.210 nan 0.000 0.420 119 L N 7.662 128.939 121.223 0.090 0.000 2.301 119 L HA 0.637 4.975 4.340 -0.004 0.000 0.278 119 L C 0.053 176.932 176.870 0.014 0.000 1.022 119 L CA -0.054 54.809 54.840 0.037 0.000 0.854 119 L CB 0.944 42.878 42.059 -0.208 0.000 1.226 119 L HN 0.639 nan 8.230 nan 0.000 0.429 120 G N 5.227 114.100 108.800 0.122 0.000 2.372 120 G HA2 0.347 4.305 3.960 -0.004 0.000 0.286 120 G HA3 0.347 4.305 3.960 -0.004 0.000 0.286 120 G C 0.486 175.408 174.900 0.037 0.000 1.153 120 G CA -0.350 44.814 45.100 0.107 0.000 0.985 120 G HN 0.742 nan 8.290 nan 0.000 0.429 121 L N 2.005 123.202 121.223 -0.043 0.000 2.607 121 L HA 0.249 4.587 4.340 -0.004 0.000 0.228 121 L C 1.924 178.780 176.870 -0.023 0.000 1.123 121 L CA -0.130 54.632 54.840 -0.130 0.000 0.890 121 L CB -0.055 41.734 42.059 -0.449 0.000 1.103 121 L HN 0.580 nan 8.230 nan 0.000 0.468 122 A N -0.853 121.953 122.820 -0.023 0.000 2.251 122 A HA 0.367 4.685 4.320 -0.004 0.000 0.278 122 A C -0.610 176.775 177.584 -0.332 0.000 1.206 122 A CA -0.188 51.687 52.037 -0.270 0.000 0.822 122 A CB 0.019 18.925 19.000 -0.156 0.000 1.187 122 A HN 0.099 nan 8.150 nan 0.000 0.504 123 Y N -1.379 118.812 120.300 -0.181 0.000 2.298 123 Y HA 0.381 4.930 4.550 -0.003 0.000 0.329 123 Y C 1.703 177.583 175.900 -0.033 0.000 1.293 123 Y CA 0.322 58.379 58.100 -0.072 0.000 1.388 123 Y CB 0.650 39.069 38.460 -0.068 0.000 1.309 123 Y HN 0.677 nan 8.280 nan 0.000 0.544 124 A N 0.597 123.529 122.820 0.187 0.000 1.986 124 A HA -0.245 4.073 4.320 -0.004 0.000 0.220 124 A C 2.011 179.642 177.584 0.078 0.000 1.171 124 A CA 1.947 54.049 52.037 0.109 0.000 0.640 124 A CB -0.768 18.292 19.000 0.101 0.000 0.811 124 A HN 0.961 nan 8.150 nan 0.000 0.451 125 E N -0.000 120.256 120.200 0.093 0.000 2.171 125 E HA -0.197 4.151 4.350 -0.004 0.000 0.197 125 E C 1.515 178.146 176.600 0.051 0.000 0.997 125 E CA 1.563 58.005 56.400 0.070 0.000 0.810 125 E CB -0.234 29.523 29.700 0.095 0.000 0.738 125 E HN 0.861 nan 8.360 nan 0.000 0.467 126 I N -2.632 117.937 120.570 -0.002 0.000 3.904 126 I HA 0.383 4.551 4.170 -0.004 0.000 0.333 126 I C 0.488 176.568 176.117 -0.062 0.000 1.361 126 I CA -0.590 60.660 61.300 -0.083 0.000 1.116 126 I CB 0.416 38.202 38.000 -0.356 0.000 1.028 126 I HN -0.123 nan 8.210 nan 0.000 0.398 127 A N 2.051 124.865 122.820 -0.011 0.000 2.351 127 A HA 0.605 4.923 4.320 -0.004 0.000 0.257 127 A C 0.142 177.723 177.584 -0.004 0.000 1.087 127 A CA -0.360 51.682 52.037 0.009 0.000 0.798 127 A CB 0.444 19.473 19.000 0.048 0.000 1.033 127 A HN 0.381 nan 8.150 nan 0.000 0.488 128 R N 1.468 121.959 120.500 -0.014 0.000 2.664 128 R HA 0.352 4.690 4.340 -0.004 0.000 0.286 128 R C -2.343 173.968 176.300 0.018 0.000 0.967 128 R CA -1.930 54.152 56.100 -0.030 0.000 0.933 128 R CB 0.837 31.067 30.300 -0.117 0.000 1.146 128 R HN 0.401 nan 8.270 nan 0.000 0.468 129 P HA -0.111 nan 4.420 nan 0.000 0.219 129 P C -0.501 176.805 177.300 0.010 0.000 1.150 129 P CA 1.336 64.444 63.100 0.013 0.000 0.814 129 P CB 0.342 32.057 31.700 0.026 0.000 0.787 130 D N -3.476 116.936 120.400 0.020 0.000 2.692 130 D HA 0.046 4.684 4.640 -0.004 0.000 0.303 130 D C -0.302 176.014 176.300 0.027 0.000 1.278 130 D CA -0.665 53.346 54.000 0.019 0.000 0.852 130 D CB -0.466 40.344 40.800 0.017 0.000 1.375 130 D HN -0.221 nan 8.370 nan 0.000 0.453 131 D N -0.992 119.423 120.400 0.026 0.000 2.392 131 D HA -0.088 4.549 4.640 -0.004 0.000 0.228 131 D C 1.117 177.439 176.300 0.036 0.000 1.003 131 D CA 0.916 54.936 54.000 0.034 0.000 0.917 131 D CB -0.417 40.401 40.800 0.029 0.000 0.890 131 D HN 0.277 nan 8.370 nan 0.000 0.532 132 S N -0.726 114.993 115.700 0.033 0.000 2.528 132 S HA 0.023 4.490 4.470 -0.004 0.000 0.219 132 S C 0.818 175.443 174.600 0.042 0.000 0.985 132 S CA -0.621 57.599 58.200 0.032 0.000 0.914 132 S CB -0.414 62.801 63.200 0.025 0.000 0.776 132 S HN 0.209 nan 8.310 nan 0.000 0.526 133 L N 3.422 124.676 121.223 0.052 0.000 2.385 133 L HA 0.369 4.707 4.340 -0.004 0.000 0.285 133 L C 0.199 177.115 176.870 0.078 0.000 1.125 133 L CA -0.183 54.697 54.840 0.068 0.000 0.890 133 L CB 0.043 42.150 42.059 0.080 0.000 1.251 133 L HN 0.281 nan 8.230 nan 0.000 0.445 134 E N 6.371 126.613 120.200 0.070 0.000 2.493 134 E HA 0.054 4.402 4.350 -0.004 0.000 0.255 134 E C -2.141 174.517 176.600 0.097 0.000 0.999 134 E CA -1.305 55.137 56.400 0.070 0.000 0.934 134 E CB 0.551 30.276 29.700 0.043 0.000 0.940 134 E HN 0.435 nan 8.360 nan 0.000 0.473 135 P HA -0.026 nan 4.420 nan 0.000 0.272 135 P C -0.028 177.357 177.300 0.141 0.000 1.230 135 P CA -0.223 62.965 63.100 0.146 0.000 0.788 135 P CB 0.386 32.160 31.700 0.124 0.000 0.949 136 F N 1.644 121.624 119.950 0.050 0.000 2.063 136 F HA -0.254 4.270 4.527 -0.004 0.000 0.298 136 F C 1.948 177.722 175.800 -0.044 0.000 1.109 136 F CA 1.653 59.631 58.000 -0.037 0.000 1.212 136 F CB -0.722 38.164 39.000 -0.190 0.000 0.973 136 F HN 0.209 nan 8.300 nan 0.000 0.480 137 F N 1.174 121.066 119.950 -0.096 0.000 2.216 137 F HA -0.163 4.361 4.527 -0.004 0.000 0.300 137 F C 2.048 177.745 175.800 -0.170 0.000 1.085 137 F CA 1.943 59.839 58.000 -0.173 0.000 1.326 137 F CB -0.600 38.372 39.000 -0.048 0.000 1.027 137 F HN -0.019 nan 8.300 nan 0.000 0.497 138 D N -0.880 119.543 120.400 0.039 0.000 2.117 138 D HA -0.152 4.486 4.640 -0.004 0.000 0.197 138 D C 2.433 178.656 176.300 -0.129 0.000 0.987 138 D CA 1.572 55.578 54.000 0.010 0.000 0.829 138 D CB -0.375 40.461 40.800 0.059 0.000 0.961 138 D HN 0.133 nan 8.370 nan 0.000 0.460 139 S N 0.179 115.752 115.700 -0.212 0.000 2.368 139 S HA -0.109 4.358 4.470 -0.004 0.000 0.224 139 S C 1.807 176.181 174.600 -0.377 0.000 1.029 139 S CA 0.350 58.395 58.200 -0.258 0.000 0.988 139 S CB -0.299 62.745 63.200 -0.259 0.000 0.838 139 S HN 0.191 nan 8.310 nan 0.000 0.462 140 L N 2.006 122.856 121.223 -0.622 0.000 2.012 140 L HA -0.062 4.276 4.340 -0.004 0.000 0.210 140 L C 2.154 178.757 176.870 -0.445 0.000 1.073 140 L CA 1.713 56.164 54.840 -0.649 0.000 0.748 140 L CB -0.694 40.784 42.059 -0.969 0.000 0.891 140 L HN 0.139 nan 8.230 nan 0.000 0.431 141 V N -0.437 119.233 119.914 -0.406 0.000 2.427 141 V HA -0.237 3.881 4.120 -0.004 0.000 0.248 141 V C 2.516 178.504 176.094 -0.177 0.000 1.051 141 V CA 1.950 64.107 62.300 -0.239 0.000 1.048 141 V CB -0.657 31.101 31.823 -0.109 0.000 0.666 141 V HN 0.470 nan 8.190 nan 0.000 0.456 142 K N -0.314 119.988 120.400 -0.164 0.000 2.155 142 K HA -0.100 4.218 4.320 -0.004 0.000 0.203 142 K C 2.077 178.583 176.600 -0.157 0.000 1.052 142 K CA 1.085 57.294 56.287 -0.130 0.000 0.948 142 K CB -0.094 32.350 32.500 -0.093 0.000 0.728 142 K HN 0.493 nan 8.250 nan 0.000 0.448 143 Q N 0.208 119.900 119.800 -0.180 0.000 2.408 143 Q HA 0.004 4.342 4.340 -0.004 0.000 0.205 143 Q C 0.522 176.410 176.000 -0.187 0.000 0.919 143 Q CA 0.638 56.343 55.803 -0.164 0.000 0.932 143 Q CB 0.819 29.470 28.738 -0.145 0.000 1.058 143 Q HN 0.312 nan 8.270 nan 0.000 0.517 144 T N -4.199 110.216 114.554 -0.230 0.000 2.804 144 T HA 0.285 4.633 4.350 -0.004 0.000 0.290 144 T C -0.146 174.366 174.700 -0.313 0.000 1.099 144 T CA -0.779 61.192 62.100 -0.215 0.000 1.011 144 T CB 0.993 69.783 68.868 -0.130 0.000 1.291 144 T HN 0.024 nan 8.240 nan 0.000 0.523 145 H N -0.855 118.186 119.070 -0.050 0.000 2.529 145 H HA 0.466 5.020 4.556 -0.004 0.000 0.277 145 H C 0.337 175.649 175.328 -0.026 0.000 1.004 145 H CA -0.187 55.843 56.048 -0.030 0.000 1.167 145 H CB -0.024 29.729 29.762 -0.016 0.000 1.445 145 H HN 0.288 nan 8.280 nan 0.000 0.554 146 V N 3.305 123.226 119.914 0.011 0.000 2.540 146 V HA 0.003 4.121 4.120 -0.004 0.000 0.297 146 V C -1.765 174.341 176.094 0.021 0.000 1.024 146 V CA -1.317 60.985 62.300 0.004 0.000 1.105 146 V CB 0.468 32.246 31.823 -0.075 0.000 0.938 146 V HN 0.213 nan 8.190 nan 0.000 0.482 147 P HA 0.007 nan 4.420 nan 0.000 0.267 147 P C 0.002 177.406 177.300 0.173 0.000 1.200 147 P CA -0.102 63.062 63.100 0.106 0.000 0.772 147 P CB 0.264 32.028 31.700 0.107 0.000 0.855 148 N N 3.161 121.975 118.700 0.192 0.000 2.971 148 N HA 0.181 4.919 4.740 -0.004 0.000 0.294 148 N C -0.929 174.789 175.510 0.348 0.000 1.210 148 N CA 0.348 53.597 53.050 0.332 0.000 1.157 148 N CB -1.162 37.471 38.487 0.242 0.000 1.450 148 N HN 0.333 nan 8.380 nan 0.000 0.527 149 L N 1.731 123.212 121.223 0.430 0.000 2.672 149 L HA 0.575 4.912 4.340 -0.004 0.000 0.256 149 L C -1.857 175.207 176.870 0.324 0.000 0.946 149 L CA -0.910 54.061 54.840 0.217 0.000 0.889 149 L CB 0.986 43.103 42.059 0.097 0.000 1.441 149 L HN 0.151 nan 8.230 nan 0.000 0.418 150 F N 1.255 121.201 119.950 -0.006 0.000 2.645 150 F HA 0.918 5.442 4.527 -0.004 0.000 0.310 150 F C -1.088 174.691 175.800 -0.034 0.000 1.102 150 F CA -0.431 57.564 58.000 -0.009 0.000 0.952 150 F CB 1.740 40.664 39.000 -0.127 0.000 1.326 150 F HN 0.477 nan 8.300 nan 0.000 0.456 151 S N 1.858 117.620 115.700 0.103 0.000 2.549 151 S HA 0.869 5.336 4.470 -0.004 0.000 0.280 151 S C -1.600 173.056 174.600 0.095 0.000 1.109 151 S CA -0.848 57.287 58.200 -0.109 0.000 0.905 151 S CB 1.925 64.885 63.200 -0.400 0.000 1.081 151 S HN 0.873 nan 8.310 nan 0.000 0.477 152 L N 1.687 122.925 121.223 0.025 0.000 2.385 152 L HA 0.593 4.930 4.340 -0.004 0.000 0.273 152 L C -0.496 176.463 176.870 0.148 0.000 0.990 152 L CA -0.430 54.479 54.840 0.115 0.000 0.821 152 L CB 2.141 44.265 42.059 0.109 0.000 1.279 152 L HN 0.791 nan 8.230 nan 0.000 0.412 153 Q N 4.671 124.576 119.800 0.176 0.000 2.401 153 Q HA 0.483 4.820 4.340 -0.004 0.000 0.260 153 Q C -1.752 174.223 176.000 -0.043 0.000 1.034 153 Q CA -0.542 55.354 55.803 0.154 0.000 0.737 153 Q CB 1.307 30.137 28.738 0.152 0.000 1.227 153 Q HN 0.622 nan 8.270 nan 0.000 0.488 154 L N 3.649 124.772 121.223 -0.166 0.000 2.257 154 L HA 0.481 4.819 4.340 -0.004 0.000 0.290 154 L C -0.615 176.143 176.870 -0.186 0.000 1.044 154 L CA -0.850 53.698 54.840 -0.487 0.000 0.810 154 L CB 1.134 42.667 42.059 -0.877 0.000 1.193 154 L HN 0.639 nan 8.230 nan 0.000 0.425 155 c N 3.394 121.997 118.600 0.005 0.000 2.246 155 c HA 0.595 5.162 4.570 -0.004 0.000 0.329 155 c C 1.227 175.451 174.090 0.223 0.000 1.221 155 c CA -0.741 55.650 56.329 0.103 0.000 1.697 155 c CB 0.024 42.579 42.510 0.076 0.000 2.312 155 c HN 0.962 nan 8.230 nan 0.000 0.509 156 G N 1.958 110.856 108.800 0.163 0.000 2.525 156 G HA2 0.698 4.656 3.960 -0.004 0.000 0.287 156 G HA3 0.698 4.656 3.960 -0.004 0.000 0.287 156 G C -0.277 174.667 174.900 0.072 0.000 1.350 156 G CA 0.065 45.261 45.100 0.160 0.000 1.039 156 G HN 1.031 nan 8.290 nan 0.000 0.513 171 G N 1.734 110.578 108.800 0.073 0.000 2.871 171 G HA2 1.056 5.013 3.960 -0.004 0.000 0.282 171 G HA3 1.056 5.013 3.960 -0.004 0.000 0.282 171 G C -0.153 174.846 174.900 0.165 0.000 1.212 171 G CA 0.127 45.270 45.100 0.071 0.000 0.812 171 G HN 1.910 nan 8.290 nan 0.000 0.547 172 G N -1.850 106.989 108.800 0.065 0.000 2.362 172 G HA2 0.537 4.495 3.960 -0.004 0.000 0.288 172 G HA3 0.537 4.495 3.960 -0.004 0.000 0.288 172 G C -1.236 173.675 174.900 0.019 0.000 1.305 172 G CA 0.418 45.538 45.100 0.033 0.000 0.910 172 G HN 1.479 nan 8.290 nan 0.000 0.518 173 S N -0.517 115.200 115.700 0.027 0.000 2.540 173 S HA 0.708 5.176 4.470 -0.004 0.000 0.275 173 S C -0.513 174.143 174.600 0.093 0.000 1.123 173 S CA -0.476 57.756 58.200 0.054 0.000 0.907 173 S CB 1.758 64.991 63.200 0.055 0.000 1.081 173 S HN 0.940 nan 8.310 nan 0.000 0.476 174 M N 4.426 124.083 119.600 0.095 0.000 2.018 174 M HA 0.477 4.955 4.480 -0.004 0.000 0.311 174 M C -1.769 174.623 176.300 0.154 0.000 0.928 174 M CA -0.662 54.711 55.300 0.121 0.000 0.911 174 M CB 0.172 32.809 32.600 0.062 0.000 1.447 174 M HN 0.444 nan 8.290 nan 0.000 0.407 175 I N 6.396 127.088 120.570 0.203 0.000 2.312 175 I HA 0.302 4.470 4.170 -0.004 0.000 0.291 175 I C -0.185 176.073 176.117 0.235 0.000 1.031 175 I CA -0.345 61.074 61.300 0.199 0.000 1.293 175 I CB 0.470 38.602 38.000 0.220 0.000 1.403 175 I HN 0.722 nan 8.210 nan 0.000 0.484 176 I N 5.169 125.872 120.570 0.221 0.000 2.339 176 I HA 0.447 4.615 4.170 -0.004 0.000 0.290 176 I C 1.031 177.288 176.117 0.233 0.000 0.994 176 I CA -0.147 61.326 61.300 0.288 0.000 1.191 176 I CB 1.448 39.597 38.000 0.248 0.000 1.343 176 I HN 0.855 nan 8.210 nan 0.000 0.458 177 G N 3.935 112.905 108.800 0.283 0.000 2.176 177 G HA2 -0.066 3.891 3.960 -0.004 0.000 0.232 177 G HA3 -0.066 3.891 3.960 -0.004 0.000 0.232 177 G C 0.205 175.197 174.900 0.153 0.000 0.986 177 G CA -0.223 44.996 45.100 0.198 0.000 0.643 177 G HN 1.175 nan 8.290 nan 0.000 0.522 178 G N -1.235 107.656 108.800 0.152 0.000 2.428 178 G HA2 0.613 4.571 3.960 -0.004 0.000 0.305 178 G HA3 0.613 4.571 3.960 -0.004 0.000 0.305 178 G C -1.588 173.378 174.900 0.111 0.000 1.260 178 G CA -0.286 44.883 45.100 0.114 0.000 0.853 178 G HN 0.790 nan 8.290 nan 0.000 0.480 179 I N 0.623 121.254 120.570 0.100 0.000 2.608 179 I HA 0.385 4.553 4.170 -0.004 0.000 0.295 179 I C -1.372 174.802 176.117 0.095 0.000 1.049 179 I CA -0.710 60.671 61.300 0.135 0.000 1.063 179 I CB 2.504 40.534 38.000 0.051 0.000 1.248 179 I HN 0.399 nan 8.210 nan 0.000 0.424 180 D N 4.503 124.990 120.400 0.146 0.000 2.381 180 D HA 0.212 4.850 4.640 -0.004 0.000 0.235 180 D C 0.684 176.933 176.300 -0.085 0.000 1.068 180 D CA -0.339 53.670 54.000 0.015 0.000 0.832 180 D CB 1.035 41.842 40.800 0.011 0.000 1.101 180 D HN 0.570 nan 8.370 nan 0.000 0.515 181 H N 1.667 120.753 119.070 0.025 0.000 2.521 181 H HA -0.092 4.462 4.556 -0.004 0.000 0.286 181 H C 1.844 176.962 175.328 -0.349 0.000 1.034 181 H CA 1.069 56.995 56.048 -0.204 0.000 1.278 181 H CB 0.376 30.032 29.762 -0.176 0.000 1.386 181 H HN 0.388 nan 8.280 nan 0.000 0.567 182 S N 0.485 116.114 115.700 -0.119 0.000 2.561 182 S HA 0.019 4.487 4.470 -0.004 0.000 0.225 182 S C 1.815 176.308 174.600 -0.179 0.000 0.977 182 S CA 0.077 58.196 58.200 -0.135 0.000 0.926 182 S CB -0.403 62.751 63.200 -0.075 0.000 0.769 182 S HN 0.288 nan 8.310 nan 0.000 0.533 183 L N 0.422 121.481 121.223 -0.273 0.000 2.592 183 L HA 0.336 4.674 4.340 -0.004 0.000 0.227 183 L C 0.304 177.047 176.870 -0.211 0.000 1.127 183 L CA -0.224 54.404 54.840 -0.354 0.000 0.884 183 L CB -0.393 41.207 42.059 -0.766 0.000 1.065 183 L HN 0.602 nan 8.230 nan 0.000 0.457 184 Y N -2.462 117.685 120.300 -0.256 0.000 2.638 184 Y HA 0.640 5.188 4.550 -0.003 0.000 0.335 184 Y C -0.505 175.391 175.900 -0.006 0.000 1.155 184 Y CA -1.559 56.493 58.100 -0.079 0.000 1.046 184 Y CB 0.872 39.346 38.460 0.023 0.000 1.303 184 Y HN -0.092 nan 8.280 nan 0.000 0.460 185 T N -0.768 113.863 114.554 0.129 0.000 2.916 185 T HA 0.814 5.162 4.350 -0.004 0.000 0.292 185 T C 0.366 175.177 174.700 0.185 0.000 1.055 185 T CA -0.290 61.832 62.100 0.037 0.000 1.009 185 T CB 1.106 69.992 68.868 0.030 0.000 1.118 185 T HN 2.392 nan 8.240 nan 0.000 0.497 186 G N 1.350 110.223 108.800 0.121 0.000 2.698 186 G HA2 -0.032 3.926 3.960 -0.004 0.000 0.233 186 G HA3 -0.032 3.926 3.960 -0.004 0.000 0.233 186 G C -0.224 174.820 174.900 0.239 0.000 1.352 186 G CA -0.300 44.899 45.100 0.165 0.000 0.879 186 G HN 1.228 nan 8.290 nan 0.000 0.567 187 S N -0.830 114.983 115.700 0.188 0.000 2.654 187 S HA 0.680 5.148 4.470 -0.004 0.000 0.283 187 S C 0.389 174.975 174.600 -0.024 0.000 1.180 187 S CA -0.562 57.678 58.200 0.065 0.000 1.021 187 S CB 1.468 64.582 63.200 -0.143 0.000 1.018 187 S HN 0.645 nan 8.310 nan 0.000 0.532 188 L N 1.721 122.806 121.223 -0.229 0.000 2.292 188 L HA 0.403 4.741 4.340 -0.004 0.000 0.284 188 L C -1.218 175.240 176.870 -0.687 0.000 1.065 188 L CA -0.288 54.281 54.840 -0.451 0.000 0.806 188 L CB 0.658 42.376 42.059 -0.569 0.000 1.175 188 L HN 0.650 nan 8.230 nan 0.000 0.431 189 W N 2.795 123.681 121.300 -0.690 0.000 2.529 189 W HA 0.448 5.106 4.660 -0.004 0.000 0.321 189 W C -0.718 175.190 176.519 -1.019 0.000 1.047 189 W CA -0.245 56.542 57.345 -0.930 0.000 1.216 189 W CB 1.075 29.663 29.460 -1.453 0.000 1.357 189 W HN 0.221 nan 8.180 nan 0.000 0.489 190 Y N 1.588 121.700 120.300 -0.313 0.000 2.387 190 Y HA 0.540 5.088 4.550 -0.004 0.000 0.336 190 Y C 0.594 176.645 175.900 0.253 0.000 1.067 190 Y CA -0.696 57.377 58.100 -0.044 0.000 1.114 190 Y CB 2.118 40.538 38.460 -0.067 0.000 1.208 190 Y HN 0.158 nan 8.280 nan 0.000 0.458 191 T N 4.505 119.366 114.554 0.511 0.000 2.863 191 T HA 0.513 4.861 4.350 -0.004 0.000 0.285 191 T C -2.893 171.983 174.700 0.293 0.000 1.009 191 T CA -2.637 59.737 62.100 0.457 0.000 0.989 191 T CB 1.165 70.278 68.868 0.408 0.000 1.004 191 T HN 0.243 nan 8.240 nan 0.000 0.455 192 P HA 0.316 nan 4.420 nan 0.000 0.271 192 P C -0.559 176.848 177.300 0.178 0.000 1.218 192 P CA -0.266 62.936 63.100 0.170 0.000 0.780 192 P CB 0.350 32.131 31.700 0.135 0.000 0.901 193 I N 3.619 124.294 120.570 0.175 0.000 2.347 193 I HA 0.144 4.312 4.170 -0.004 0.000 0.294 193 I C 1.944 178.158 176.117 0.162 0.000 1.090 193 I CA -0.034 61.393 61.300 0.213 0.000 1.314 193 I CB 0.457 38.609 38.000 0.253 0.000 1.423 193 I HN 0.438 nan 8.210 nan 0.000 0.503 194 R N 5.583 126.191 120.500 0.179 0.000 2.081 194 R HA 0.010 4.347 4.340 -0.004 0.000 0.235 194 R C 0.803 177.169 176.300 0.110 0.000 1.131 194 R CA 1.313 57.500 56.100 0.145 0.000 0.960 194 R CB 0.315 30.719 30.300 0.173 0.000 0.856 194 R HN 0.554 nan 8.270 nan 0.000 0.436 195 R N 0.085 120.682 120.500 0.162 0.000 2.604 195 R HA 0.107 4.445 4.340 -0.004 0.000 0.270 195 R C -1.576 174.794 176.300 0.116 0.000 1.052 195 R CA -0.458 55.683 56.100 0.067 0.000 0.902 195 R CB 1.720 31.993 30.300 -0.045 0.000 1.233 195 R HN 0.089 nan 8.270 nan 0.000 0.455 196 E N 4.423 124.523 120.200 -0.166 0.000 1.856 196 E HA 0.099 4.446 4.350 -0.004 0.000 0.263 196 E C -0.080 176.400 176.600 -0.201 0.000 1.137 196 E CA -0.051 55.981 56.400 -0.613 0.000 1.007 196 E CB 0.291 29.320 29.700 -1.117 0.000 1.117 196 E HN 0.463 nan 8.360 nan 0.000 0.438 197 W N 1.584 122.793 121.300 -0.152 0.000 4.565 197 W HA 0.200 4.859 4.660 -0.002 0.000 0.169 197 W C -0.367 176.110 176.519 -0.071 0.000 3.393 197 W CA -0.229 57.068 57.345 -0.080 0.000 1.387 197 W CB -0.438 28.964 29.460 -0.097 0.000 1.999 197 W HN 0.043 nan 8.180 nan 0.000 0.487 198 Y N 0.508 120.608 120.300 -0.334 0.000 2.340 198 Y HA 0.353 4.900 4.550 -0.004 0.000 0.327 198 Y C -0.199 175.628 175.900 -0.121 0.000 1.321 198 Y CA -0.581 57.313 58.100 -0.343 0.000 1.433 198 Y CB 0.152 38.239 38.460 -0.622 0.000 1.373 198 Y HN -0.152 nan 8.280 nan 0.000 0.538 199 Y N 1.019 121.512 120.300 0.322 0.000 2.632 199 Y HA 0.117 4.665 4.550 -0.003 0.000 0.336 199 Y C 0.383 176.437 175.900 0.257 0.000 1.237 199 Y CA -0.310 58.004 58.100 0.356 0.000 1.595 199 Y CB -0.195 38.503 38.460 0.398 0.000 1.508 199 Y HN 0.413 nan 8.280 nan 0.000 0.480 200 E N 2.838 123.240 120.200 0.338 0.000 2.313 200 E HA 0.448 4.795 4.350 -0.004 0.000 0.276 200 E C -0.741 176.018 176.600 0.264 0.000 1.031 200 E CA -0.507 56.064 56.400 0.285 0.000 0.857 200 E CB 0.829 30.778 29.700 0.414 0.000 1.040 200 E HN 0.422 nan 8.360 nan 0.000 0.408 201 V N 1.483 121.520 119.914 0.205 0.000 3.156 201 V HA 0.635 4.752 4.120 -0.004 0.000 0.311 201 V C -0.538 175.633 176.094 0.129 0.000 1.208 201 V CA -1.022 61.379 62.300 0.168 0.000 1.063 201 V CB 1.662 33.576 31.823 0.151 0.000 1.098 201 V HN 0.618 nan 8.190 nan 0.000 0.452 202 I N 1.560 122.188 120.570 0.096 0.000 2.418 202 I HA 0.488 4.655 4.170 -0.004 0.000 0.287 202 I C -0.822 175.311 176.117 0.027 0.000 1.008 202 I CA -0.403 60.946 61.300 0.082 0.000 1.104 202 I CB 1.841 39.897 38.000 0.093 0.000 1.264 202 I HN 0.497 nan 8.210 nan 0.000 0.438 203 I N 6.773 127.366 120.570 0.038 0.000 2.342 203 I HA 0.118 4.286 4.170 -0.004 0.000 0.291 203 I C 1.130 177.301 176.117 0.090 0.000 1.010 203 I CA -0.255 61.041 61.300 -0.007 0.000 1.308 203 I CB 1.605 39.582 38.000 -0.038 0.000 1.400 203 I HN 0.492 nan 8.210 nan 0.000 0.488 204 V N 2.858 122.799 119.914 0.045 0.000 3.661 204 V HA 0.406 4.524 4.120 -0.004 0.000 0.271 204 V C 0.560 176.707 176.094 0.087 0.000 1.315 204 V CA 0.099 62.449 62.300 0.084 0.000 1.072 204 V CB -0.115 31.724 31.823 0.027 0.000 0.830 204 V HN 0.864 nan 8.190 nan 0.000 0.443 205 R N -0.508 119.993 120.500 0.002 0.000 2.664 205 R HA 0.662 5.000 4.340 -0.004 0.000 0.260 205 R C -2.489 173.674 176.300 -0.228 0.000 1.062 205 R CA -0.359 55.672 56.100 -0.114 0.000 0.902 205 R CB 2.605 32.592 30.300 -0.522 0.000 1.258 205 R HN 0.061 nan 8.270 nan 0.000 0.465 206 V N 2.719 122.459 119.914 -0.291 0.000 2.638 206 V HA 0.490 4.607 4.120 -0.004 0.000 0.306 206 V C -0.868 175.150 176.094 -0.127 0.000 1.052 206 V CA -0.717 61.407 62.300 -0.293 0.000 0.885 206 V CB 2.052 33.518 31.823 -0.595 0.000 0.999 206 V HN 0.784 nan 8.190 nan 0.000 0.424 207 E N 4.474 124.642 120.200 -0.053 0.000 2.317 207 E HA 0.613 4.961 4.350 -0.004 0.000 0.270 207 E C -1.554 175.033 176.600 -0.022 0.000 0.885 207 E CA -0.903 55.482 56.400 -0.025 0.000 0.760 207 E CB 2.912 32.626 29.700 0.024 0.000 1.227 207 E HN 0.352 nan 8.360 nan 0.000 0.434 208 I N 2.863 123.424 120.570 -0.015 0.000 2.411 208 I HA 0.202 4.370 4.170 -0.004 0.000 0.284 208 I C -0.160 175.971 176.117 0.023 0.000 1.012 208 I CA -0.719 60.582 61.300 0.001 0.000 1.119 208 I CB 0.594 38.583 38.000 -0.019 0.000 1.261 208 I HN 0.611 nan 8.210 nan 0.000 0.448 209 N N 5.044 123.774 118.700 0.049 0.000 2.725 209 N HA -0.201 4.537 4.740 -0.004 0.000 0.251 209 N C 1.170 176.701 175.510 0.035 0.000 1.031 209 N CA 1.367 54.449 53.050 0.054 0.000 0.720 209 N CB -0.748 37.774 38.487 0.059 0.000 0.930 209 N HN 1.111 nan 8.380 nan 0.000 0.543 210 G N -1.196 107.621 108.800 0.028 0.000 2.212 210 G HA2 -0.387 3.570 3.960 -0.004 0.000 0.266 210 G HA3 -0.387 3.570 3.960 -0.004 0.000 0.266 210 G C -0.043 174.858 174.900 0.002 0.000 0.978 210 G CA 0.656 45.768 45.100 0.020 0.000 0.632 210 G HN 0.702 nan 8.290 nan 0.000 0.537 211 Q N 1.003 120.802 119.800 -0.003 0.000 2.322 211 Q HA 0.427 4.765 4.340 -0.004 0.000 0.256 211 Q C -0.545 175.437 176.000 -0.031 0.000 0.960 211 Q CA -0.680 55.113 55.803 -0.017 0.000 0.934 211 Q CB 0.602 29.332 28.738 -0.014 0.000 1.200 211 Q HN 0.232 nan 8.270 nan 0.000 0.435 212 D N 3.618 123.990 120.400 -0.047 0.000 2.450 212 D HA -0.084 4.554 4.640 -0.004 0.000 0.247 212 D C 0.688 176.971 176.300 -0.028 0.000 1.162 212 D CA 0.007 53.971 54.000 -0.059 0.000 0.879 212 D CB 0.964 41.715 40.800 -0.081 0.000 1.163 212 D HN 0.594 nan 8.370 nan 0.000 0.472 213 L N 4.144 125.364 121.223 -0.005 0.000 2.275 213 L HA -0.016 4.322 4.340 -0.004 0.000 0.215 213 L C 1.432 178.323 176.870 0.035 0.000 1.119 213 L CA 1.147 56.002 54.840 0.025 0.000 0.790 213 L CB -0.829 41.272 42.059 0.070 0.000 0.919 213 L HN 0.808 nan 8.230 nan 0.000 0.443 214 K N -0.394 120.026 120.400 0.033 0.000 3.096 214 K HA -0.225 4.093 4.320 -0.004 0.000 0.266 214 K C -0.460 176.126 176.600 -0.022 0.000 1.043 214 K CA 0.516 56.801 56.287 -0.002 0.000 0.758 214 K CB -1.024 31.462 32.500 -0.023 0.000 1.260 214 K HN 0.339 nan 8.250 nan 0.000 0.481 215 M N 0.624 120.211 119.600 -0.023 0.000 2.537 215 M HA 0.198 4.676 4.480 -0.004 0.000 0.324 215 M C 0.141 176.246 176.300 -0.324 0.000 1.187 215 M CA -0.903 54.295 55.300 -0.170 0.000 0.993 215 M CB 1.160 33.635 32.600 -0.208 0.000 1.666 215 M HN 0.078 nan 8.290 nan 0.000 0.461 216 D N 1.396 121.625 120.400 -0.286 0.000 2.493 216 D HA -0.019 4.618 4.640 -0.004 0.000 0.240 216 D C 1.111 177.140 176.300 -0.453 0.000 1.142 216 D CA -0.090 53.753 54.000 -0.261 0.000 0.872 216 D CB 1.068 41.761 40.800 -0.178 0.000 1.173 216 D HN 0.881 nan 8.370 nan 0.000 0.467 217 c N 3.926 122.322 118.600 -0.340 0.000 2.409 217 c HA -0.038 4.530 4.570 -0.004 0.000 0.284 217 c C 2.066 176.041 174.090 -0.192 0.000 1.354 217 c CA 0.054 56.190 56.329 -0.322 0.000 1.787 217 c CB -0.662 41.836 42.510 -0.020 0.000 1.900 217 c HN 0.615 nan 8.230 nan 0.000 0.520 218 K N 0.912 121.233 120.400 -0.131 0.000 2.147 218 K HA -0.104 4.214 4.320 -0.004 0.000 0.205 218 K C 2.172 178.766 176.600 -0.011 0.000 1.049 218 K CA 1.504 57.782 56.287 -0.016 0.000 0.936 218 K CB -0.181 32.318 32.500 -0.001 0.000 0.722 218 K HN 0.601 nan 8.250 nan 0.000 0.446 219 E N 0.256 120.363 120.200 -0.155 0.000 2.106 219 E HA -0.167 4.181 4.350 -0.004 0.000 0.192 219 E C 1.883 178.514 176.600 0.052 0.000 0.984 219 E CA 1.229 57.572 56.400 -0.095 0.000 0.806 219 E CB -0.215 29.360 29.700 -0.208 0.000 0.750 219 E HN 0.548 nan 8.360 nan 0.000 0.458 220 Y N 0.852 121.183 120.300 0.051 0.000 2.352 220 Y HA -0.059 4.489 4.550 -0.003 0.000 0.292 220 Y C 1.564 177.494 175.900 0.049 0.000 1.136 220 Y CA 0.379 58.502 58.100 0.038 0.000 1.227 220 Y CB 0.158 38.623 38.460 0.009 0.000 0.991 220 Y HN 0.037 nan 8.280 nan 0.000 0.545 221 N N -1.074 117.755 118.700 0.214 0.000 2.235 221 N HA -0.044 4.694 4.740 -0.004 0.000 0.231 221 N C -0.653 174.947 175.510 0.151 0.000 1.177 221 N CA -0.165 52.984 53.050 0.165 0.000 0.874 221 N CB 0.103 38.695 38.487 0.175 0.000 1.097 221 N HN 0.173 nan 8.380 nan 0.000 0.518 222 Y N 3.686 123.986 120.300 0.000 0.000 2.770 222 Y HA -0.074 4.473 4.550 -0.004 0.000 0.342 222 Y C 1.181 176.946 175.900 -0.225 0.000 1.221 222 Y CA 0.443 58.467 58.100 -0.127 0.000 1.560 222 Y CB -0.334 38.050 38.460 -0.126 0.000 1.213 222 Y HN 0.258 nan 8.280 nan 0.000 0.525 223 D N 2.522 122.449 120.400 -0.789 0.000 3.402 223 D HA -0.215 4.422 4.640 -0.004 0.000 0.226 223 D C -0.820 175.459 176.300 -0.035 0.000 0.952 223 D CA 1.616 55.188 54.000 -0.713 0.000 2.153 223 D CB -1.086 39.267 40.800 -0.744 0.000 1.235 223 D HN 0.732 nan 8.370 nan 0.000 0.550 224 K N -0.419 119.957 120.400 -0.040 0.000 2.772 224 K HA 0.605 4.923 4.320 -0.004 0.000 0.292 224 K C -1.825 174.783 176.600 0.014 0.000 1.049 224 K CA -0.758 55.579 56.287 0.083 0.000 0.846 224 K CB 1.247 33.816 32.500 0.115 0.000 1.514 224 K HN 0.036 nan 8.250 nan 0.000 0.373 225 S N 0.919 116.650 115.700 0.052 0.000 2.594 225 S HA 0.675 5.143 4.470 -0.004 0.000 0.296 225 S C -0.646 173.975 174.600 0.034 0.000 1.124 225 S CA -0.832 57.386 58.200 0.029 0.000 1.011 225 S CB 0.598 63.834 63.200 0.060 0.000 1.016 225 S HN 0.577 nan 8.310 nan 0.000 0.485 226 I N -0.673 119.896 120.570 -0.001 0.000 3.042 226 I HA 0.807 4.975 4.170 -0.004 0.000 0.310 226 I C -1.326 174.858 176.117 0.111 0.000 1.117 226 I CA -1.297 60.034 61.300 0.051 0.000 1.003 226 I CB 1.880 39.837 38.000 -0.073 0.000 1.228 226 I HN 0.255 nan 8.210 nan 0.000 0.443 227 V N 2.466 122.512 119.914 0.220 0.000 2.347 227 V HA 0.404 4.521 4.120 -0.004 0.000 0.280 227 V C -0.988 175.265 176.094 0.266 0.000 1.021 227 V CA 0.043 62.491 62.300 0.246 0.000 0.847 227 V CB 0.916 32.902 31.823 0.272 0.000 0.990 227 V HN 0.737 nan 8.190 nan 0.000 0.444 228 D N 3.014 123.521 120.400 0.178 0.000 2.421 228 D HA 0.215 4.852 4.640 -0.004 0.000 0.254 228 D C 1.066 177.426 176.300 0.100 0.000 1.238 228 D CA -0.096 53.987 54.000 0.139 0.000 0.919 228 D CB 1.963 42.815 40.800 0.087 0.000 1.152 228 D HN 0.475 nan 8.370 nan 0.000 0.552 229 S N 1.392 117.138 115.700 0.076 0.000 2.515 229 S HA 0.011 4.479 4.470 -0.004 0.000 0.231 229 S C 1.758 176.374 174.600 0.027 0.000 0.987 229 S CA 0.698 58.922 58.200 0.040 0.000 0.936 229 S CB 0.098 63.289 63.200 -0.016 0.000 0.766 229 S HN 0.393 nan 8.310 nan 0.000 0.528 230 G N 0.250 109.057 108.800 0.012 0.000 2.880 230 G HA2 0.246 4.204 3.960 -0.004 0.000 0.209 230 G HA3 0.246 4.204 3.960 -0.004 0.000 0.209 230 G C 0.188 175.083 174.900 -0.008 0.000 1.157 230 G CA 0.036 45.117 45.100 -0.031 0.000 0.779 230 G HN 0.483 nan 8.290 nan 0.000 0.539 231 T N 0.543 115.114 114.554 0.028 0.000 2.771 231 T HA 0.367 4.715 4.350 -0.004 0.000 0.281 231 T C 1.380 176.108 174.700 0.048 0.000 0.982 231 T CA -0.342 61.776 62.100 0.031 0.000 0.978 231 T CB 1.881 70.765 68.868 0.027 0.000 0.930 231 T HN -0.014 nan 8.240 nan 0.000 0.447 232 T N 3.493 118.074 114.554 0.045 0.000 2.674 232 T HA -0.048 4.300 4.350 -0.004 0.000 0.265 232 T C 1.157 175.886 174.700 0.049 0.000 1.039 232 T CA 1.041 63.176 62.100 0.058 0.000 1.150 232 T CB -0.106 68.791 68.868 0.048 0.000 0.864 232 T HN 0.445 nan 8.240 nan 0.000 0.427 233 N N 1.067 119.780 118.700 0.022 0.000 2.379 233 N HA 0.389 5.127 4.740 -0.004 0.000 0.260 233 N C -0.727 174.785 175.510 0.003 0.000 1.254 233 N CA -0.737 52.313 53.050 -0.001 0.000 0.958 233 N CB 0.203 38.672 38.487 -0.031 0.000 1.208 233 N HN 0.103 nan 8.380 nan 0.000 0.532 234 L N 0.782 121.994 121.223 -0.018 0.000 2.255 234 L HA 0.364 4.702 4.340 -0.004 0.000 0.289 234 L C -0.418 176.442 176.870 -0.016 0.000 1.046 234 L CA -0.159 54.675 54.840 -0.010 0.000 0.816 234 L CB -0.075 41.969 42.059 -0.024 0.000 1.197 234 L HN 0.342 nan 8.230 nan 0.000 0.427 235 R N 5.902 126.395 120.500 -0.011 0.000 2.346 235 R HA 0.721 5.059 4.340 -0.004 0.000 0.311 235 R C -1.192 175.112 176.300 0.008 0.000 0.983 235 R CA -0.710 55.379 56.100 -0.018 0.000 0.880 235 R CB 1.422 31.697 30.300 -0.042 0.000 1.100 235 R HN 0.610 nan 8.270 nan 0.000 0.453 236 L N 3.491 124.742 121.223 0.048 0.000 2.354 236 L HA 0.538 4.876 4.340 -0.004 0.000 0.264 236 L C -2.354 174.573 176.870 0.094 0.000 1.008 236 L CA -2.767 52.130 54.840 0.095 0.000 0.819 236 L CB 2.262 44.426 42.059 0.175 0.000 1.339 236 L HN 0.275 nan 8.230 nan 0.000 0.420 237 P HA 0.013 nan 4.420 nan 0.000 0.268 237 P C 0.035 177.422 177.300 0.146 0.000 1.208 237 P CA -0.255 62.908 63.100 0.105 0.000 0.777 237 P CB 0.737 32.525 31.700 0.147 0.000 0.875 238 K N 3.800 124.270 120.400 0.117 0.000 2.032 238 K HA -0.258 4.060 4.320 -0.004 0.000 0.218 238 K C 1.474 178.184 176.600 0.184 0.000 1.054 238 K CA 2.186 58.559 56.287 0.143 0.000 0.941 238 K CB -0.669 31.888 32.500 0.096 0.000 0.720 238 K HN 0.264 nan 8.250 nan 0.000 0.449 239 K N -0.466 120.010 120.400 0.127 0.000 2.152 239 K HA -0.095 4.223 4.320 -0.004 0.000 0.206 239 K C 1.973 178.639 176.600 0.110 0.000 1.048 239 K CA 1.458 57.801 56.287 0.094 0.000 0.933 239 K CB -0.083 32.441 32.500 0.041 0.000 0.721 239 K HN 0.018 nan 8.250 nan 0.000 0.447 240 V N 0.749 120.755 119.914 0.154 0.000 2.379 240 V HA -0.200 3.918 4.120 -0.004 0.000 0.245 240 V C 1.887 178.075 176.094 0.156 0.000 1.044 240 V CA 1.392 63.798 62.300 0.177 0.000 1.036 240 V CB -0.518 31.450 31.823 0.242 0.000 0.664 240 V HN 0.210 nan 8.190 nan 0.000 0.453 241 F N 1.645 121.628 119.950 0.056 0.000 2.069 241 F HA -0.195 4.329 4.527 -0.004 0.000 0.298 241 F C 2.508 178.333 175.800 0.041 0.000 1.113 241 F CA 2.055 60.085 58.000 0.050 0.000 1.214 241 F CB -0.270 38.764 39.000 0.057 0.000 0.978 241 F HN 0.106 nan 8.300 nan 0.000 0.474 242 E N 0.722 120.947 120.200 0.041 0.000 2.058 242 E HA -0.233 4.115 4.350 -0.004 0.000 0.194 242 E C 2.417 178.925 176.600 -0.153 0.000 0.997 242 E CA 1.391 57.742 56.400 -0.083 0.000 0.801 242 E CB -1.068 28.667 29.700 0.058 0.000 0.746 242 E HN 0.522 nan 8.360 nan 0.000 0.450 243 A N 1.272 124.047 122.820 -0.076 0.000 1.930 243 A HA -0.014 4.303 4.320 -0.004 0.000 0.217 243 A C 2.404 179.913 177.584 -0.126 0.000 1.175 243 A CA 1.885 53.876 52.037 -0.076 0.000 0.627 243 A CB -0.482 18.511 19.000 -0.012 0.000 0.815 243 A HN 0.264 nan 8.150 nan 0.000 0.443 244 A N -0.449 122.284 122.820 -0.144 0.000 1.877 244 A HA -0.007 4.311 4.320 -0.004 0.000 0.216 244 A C 2.220 179.642 177.584 -0.270 0.000 1.186 244 A CA 1.782 53.718 52.037 -0.169 0.000 0.620 244 A CB -0.988 17.931 19.000 -0.134 0.000 0.822 244 A HN 0.377 nan 8.150 nan 0.000 0.443 245 V N 0.694 120.350 119.914 -0.429 0.000 2.343 245 V HA -0.260 3.858 4.120 -0.004 0.000 0.247 245 V C 2.541 178.307 176.094 -0.547 0.000 1.051 245 V CA 2.189 64.144 62.300 -0.573 0.000 1.036 245 V CB -0.647 30.752 31.823 -0.708 0.000 0.654 245 V HN 0.439 nan 8.190 nan 0.000 0.451 246 K N 0.097 120.274 120.400 -0.371 0.000 2.032 246 K HA -0.161 4.157 4.320 -0.004 0.000 0.209 246 K C 2.486 178.939 176.600 -0.244 0.000 1.048 246 K CA 1.878 57.996 56.287 -0.281 0.000 0.927 246 K CB -0.954 31.442 32.500 -0.174 0.000 0.712 246 K HN 0.479 nan 8.250 nan 0.000 0.441 247 S N 0.782 116.361 115.700 -0.201 0.000 2.368 247 S HA -0.036 4.432 4.470 -0.004 0.000 0.224 247 S C 2.085 176.596 174.600 -0.149 0.000 1.029 247 S CA 0.621 58.737 58.200 -0.141 0.000 0.988 247 S CB -0.147 62.993 63.200 -0.100 0.000 0.838 247 S HN 0.225 nan 8.310 nan 0.000 0.462 248 I N 1.140 121.581 120.570 -0.215 0.000 2.226 248 I HA -0.190 3.978 4.170 -0.004 0.000 0.245 248 I C 2.516 178.495 176.117 -0.231 0.000 1.100 248 I CA 1.272 62.468 61.300 -0.173 0.000 1.374 248 I CB -0.285 37.591 38.000 -0.206 0.000 1.057 248 I HN 0.288 nan 8.210 nan 0.000 0.413 249 K N 0.978 121.075 120.400 -0.505 0.000 2.057 249 K HA -0.122 4.196 4.320 -0.004 0.000 0.207 249 K C 2.284 178.820 176.600 -0.107 0.000 1.049 249 K CA 1.514 57.560 56.287 -0.403 0.000 0.931 249 K CB -0.303 31.858 32.500 -0.565 0.000 0.714 249 K HN 0.290 nan 8.250 nan 0.000 0.440 250 A N 1.471 124.219 122.820 -0.120 0.000 1.933 250 A HA -0.103 4.215 4.320 -0.004 0.000 0.218 250 A C 2.328 179.901 177.584 -0.018 0.000 1.175 250 A CA 1.818 53.822 52.037 -0.055 0.000 0.628 250 A CB -0.604 18.358 19.000 -0.064 0.000 0.814 250 A HN 0.340 nan 8.150 nan 0.000 0.444 251 A N -0.075 122.740 122.820 -0.009 0.000 2.014 251 A HA 0.085 4.402 4.320 -0.004 0.000 0.218 251 A C 1.934 179.547 177.584 0.050 0.000 1.163 251 A CA 1.603 53.657 52.037 0.028 0.000 0.652 251 A CB -0.492 18.539 19.000 0.051 0.000 0.808 251 A HN 0.995 nan 8.150 nan 0.000 0.449 252 S N -0.113 115.635 115.700 0.080 0.000 2.506 252 S HA 0.165 4.632 4.470 -0.004 0.000 0.245 252 S C 1.024 175.675 174.600 0.085 0.000 1.088 252 S CA 0.394 58.635 58.200 0.068 0.000 1.099 252 S CB -0.384 62.907 63.200 0.151 0.000 0.805 252 S HN 0.612 nan 8.310 nan 0.000 0.461 253 S N 1.245 116.973 115.700 0.046 0.000 2.507 253 S HA -0.157 4.311 4.470 -0.004 0.000 0.235 253 S C 1.934 176.529 174.600 -0.008 0.000 0.988 253 S CA 1.105 59.324 58.200 0.032 0.000 0.944 253 S CB -1.364 61.843 63.200 0.011 0.000 0.762 253 S HN 0.796 nan 8.310 nan 0.000 0.526 254 T N -0.848 113.687 114.554 -0.031 0.000 2.849 254 T HA -0.023 4.325 4.350 -0.004 0.000 0.270 254 T C 0.484 175.132 174.700 -0.087 0.000 1.066 254 T CA 0.950 63.015 62.100 -0.058 0.000 1.130 254 T CB -0.296 68.528 68.868 -0.072 0.000 0.864 254 T HN 0.362 nan 8.240 nan 0.000 0.481 255 E N 0.597 120.732 120.200 -0.109 0.000 2.292 255 E HA 0.455 4.803 4.350 -0.004 0.000 0.272 255 E C -0.926 175.460 176.600 -0.356 0.000 0.881 255 E CA -0.765 55.481 56.400 -0.256 0.000 0.754 255 E CB 2.094 31.607 29.700 -0.312 0.000 1.201 255 E HN 0.130 nan 8.360 nan 0.000 0.425 256 K N 1.950 122.105 120.400 -0.408 0.000 2.110 256 K HA 0.569 4.886 4.320 -0.004 0.000 0.263 256 K C -0.328 175.908 176.600 -0.607 0.000 0.975 256 K CA -0.442 55.681 56.287 -0.274 0.000 0.895 256 K CB 0.696 33.132 32.500 -0.107 0.000 1.060 256 K HN 0.315 nan 8.250 nan 0.000 0.448 257 F N 1.634 121.611 119.950 0.045 0.000 2.577 257 F HA 0.369 4.894 4.527 -0.004 0.000 0.318 257 F C -1.686 174.119 175.800 0.008 0.000 1.065 257 F CA -2.076 55.852 58.000 -0.119 0.000 0.929 257 F CB 1.220 39.954 39.000 -0.443 0.000 1.237 257 F HN 0.371 nan 8.300 nan 0.000 0.468 258 P HA 0.079 nan 4.420 nan 0.000 0.271 258 P C -0.122 177.318 177.300 0.234 0.000 1.218 258 P CA -0.090 63.099 63.100 0.149 0.000 0.780 258 P CB 1.099 32.854 31.700 0.092 0.000 0.901 259 D N 2.232 122.786 120.400 0.255 0.000 2.158 259 D HA -0.137 4.501 4.640 -0.004 0.000 0.197 259 D C 2.138 178.613 176.300 0.292 0.000 0.995 259 D CA 1.962 56.161 54.000 0.332 0.000 0.846 259 D CB -0.792 40.147 40.800 0.233 0.000 0.941 259 D HN 0.657 nan 8.370 nan 0.000 0.456 260 G N -0.013 108.909 108.800 0.204 0.000 2.448 260 G HA2 -0.274 3.684 3.960 -0.004 0.000 0.219 260 G HA3 -0.274 3.684 3.960 -0.004 0.000 0.219 260 G C 1.417 176.415 174.900 0.164 0.000 1.127 260 G CA 0.245 45.449 45.100 0.173 0.000 0.766 260 G HN 0.240 nan 8.290 nan 0.000 0.552 261 F N 0.587 120.504 119.950 -0.056 0.000 2.102 261 F HA -0.046 4.479 4.527 -0.003 0.000 0.298 261 F C 2.203 177.881 175.800 -0.205 0.000 1.105 261 F CA 1.216 59.085 58.000 -0.218 0.000 1.239 261 F CB -0.377 38.325 39.000 -0.496 0.000 0.991 261 F HN 0.254 nan 8.300 nan 0.000 0.474 262 W N 0.331 121.596 121.300 -0.058 0.000 2.525 262 W HA -0.012 4.646 4.660 -0.003 0.000 0.259 262 W C 1.649 178.278 176.519 0.184 0.000 1.253 262 W CA 0.330 57.520 57.345 -0.258 0.000 1.262 262 W CB -0.434 28.902 29.460 -0.206 0.000 1.122 262 W HN 0.008 nan 8.180 nan 0.000 0.607 263 L N 0.111 121.541 121.223 0.345 0.000 2.607 263 L HA 0.350 4.688 4.340 -0.004 0.000 0.228 263 L C 1.922 178.909 176.870 0.195 0.000 1.123 263 L CA 0.570 55.605 54.840 0.325 0.000 0.890 263 L CB -0.634 41.571 42.059 0.243 0.000 1.103 263 L HN 0.214 nan 8.230 nan 0.000 0.468 264 G N 0.453 109.334 108.800 0.134 0.000 2.184 264 G HA2 -0.314 3.643 3.960 -0.004 0.000 0.264 264 G HA3 -0.314 3.643 3.960 -0.004 0.000 0.264 264 G C 0.766 175.706 174.900 0.066 0.000 0.975 264 G CA 0.658 45.799 45.100 0.069 0.000 0.642 264 G HN 0.491 nan 8.290 nan 0.000 0.536 265 E N -0.333 119.918 120.200 0.085 0.000 2.299 265 E HA 0.111 4.459 4.350 -0.004 0.000 0.193 265 E C 1.228 177.882 176.600 0.089 0.000 0.998 265 E CA 0.606 57.055 56.400 0.082 0.000 0.851 265 E CB 0.157 29.910 29.700 0.088 0.000 0.795 265 E HN 0.677 nan 8.360 nan 0.000 0.492 266 Q N 0.324 120.195 119.800 0.117 0.000 2.377 266 Q HA 0.518 4.856 4.340 -0.004 0.000 0.271 266 Q C -0.999 175.138 176.000 0.228 0.000 1.077 266 Q CA -0.517 55.374 55.803 0.146 0.000 0.820 266 Q CB 2.388 31.219 28.738 0.155 0.000 1.347 266 Q HN 0.019 nan 8.270 nan 0.000 0.444 267 L N 0.849 122.186 121.223 0.191 0.000 2.322 267 L HA 0.766 5.104 4.340 -0.004 0.000 0.269 267 L C -0.764 176.195 176.870 0.148 0.000 1.012 267 L CA -1.186 53.797 54.840 0.238 0.000 0.815 267 L CB 1.833 43.976 42.059 0.140 0.000 1.295 267 L HN 0.283 nan 8.230 nan 0.000 0.438 268 V N 0.230 120.224 119.914 0.135 0.000 2.588 268 V HA 0.440 4.557 4.120 -0.004 0.000 0.304 268 V C -0.579 175.441 176.094 -0.123 0.000 1.042 268 V CA -0.558 61.638 62.300 -0.173 0.000 0.877 268 V CB 1.920 33.460 31.823 -0.471 0.000 0.996 268 V HN 0.863 nan 8.190 nan 0.000 0.425 269 c N 3.757 122.198 118.600 -0.264 0.000 2.493 269 c HA 0.700 5.268 4.570 -0.004 0.000 0.326 269 c C -0.520 173.438 174.090 -0.221 0.000 1.200 269 c CA -0.918 55.373 56.329 -0.063 0.000 1.739 269 c CB 1.470 43.958 42.510 -0.037 0.000 2.300 269 c HN 0.866 nan 8.230 nan 0.000 0.500 270 W N 0.401 121.750 121.300 0.082 0.000 2.882 270 W HA 0.390 5.048 4.660 -0.004 0.000 0.345 270 W C -0.749 175.790 176.519 0.034 0.000 1.125 270 W CA -0.437 56.934 57.345 0.044 0.000 1.167 270 W CB 1.400 30.877 29.460 0.028 0.000 1.431 270 W HN 0.693 nan 8.180 nan 0.000 0.543 271 Q N 1.218 121.165 119.800 0.245 0.000 2.300 271 Q HA 0.304 4.642 4.340 -0.004 0.000 0.280 271 Q C 0.379 176.474 176.000 0.159 0.000 1.033 271 Q CA 0.047 55.938 55.803 0.146 0.000 0.903 271 Q CB 0.236 29.037 28.738 0.106 0.000 1.195 271 Q HN 0.354 nan 8.270 nan 0.000 0.386 272 A N 2.740 125.632 122.820 0.119 0.000 2.592 272 A HA 0.299 4.617 4.320 -0.004 0.000 0.250 272 A C 1.418 179.066 177.584 0.107 0.000 1.017 272 A CA 0.724 52.828 52.037 0.112 0.000 0.794 272 A CB -1.040 18.006 19.000 0.077 0.000 0.917 272 A HN 1.340 nan 8.150 nan 0.000 0.515 273 G N 1.887 110.762 108.800 0.124 0.000 2.143 273 G HA2 -0.216 3.742 3.960 -0.004 0.000 0.248 273 G HA3 -0.216 3.742 3.960 -0.004 0.000 0.248 273 G C 0.702 175.645 174.900 0.070 0.000 0.991 273 G CA 1.292 46.456 45.100 0.106 0.000 0.689 273 G HN 2.266 nan 8.290 nan 0.000 0.522 274 T N -2.912 111.672 114.554 0.051 0.000 3.084 274 T HA 0.387 4.735 4.350 -0.004 0.000 0.270 274 T C 0.817 175.398 174.700 -0.199 0.000 1.008 274 T CA 0.832 62.934 62.100 0.003 0.000 0.900 274 T CB 0.448 69.371 68.868 0.092 0.000 1.084 274 T HN 0.358 nan 8.240 nan 0.000 0.538 275 T N 6.180 120.482 114.554 -0.419 0.000 2.792 275 T HA 0.179 4.527 4.350 -0.004 0.000 0.286 275 T C -2.206 171.841 174.700 -1.089 0.000 0.970 275 T CA -0.553 60.849 62.100 -1.164 0.000 1.187 275 T CB 0.637 68.581 68.868 -1.539 0.000 0.915 275 T HN 0.257 nan 8.240 nan 0.000 0.529 276 P HA 0.111 nan 4.420 nan 0.000 0.230 276 P C 0.195 177.292 177.300 -0.338 0.000 1.791 276 P CA -0.402 62.414 63.100 -0.473 0.000 1.020 276 P CB -0.235 31.286 31.700 -0.298 0.000 1.977 277 W N 2.330 123.540 121.300 -0.150 0.000 2.325 277 W HA -0.283 4.375 4.660 -0.004 0.000 0.299 277 W C 2.094 178.625 176.519 0.021 0.000 1.215 277 W CA 1.445 58.768 57.345 -0.036 0.000 1.244 277 W CB -1.542 27.868 29.460 -0.082 0.000 1.140 277 W HN 0.300 nan 8.180 nan 0.000 0.523 278 N N 1.872 120.645 118.700 0.122 0.000 2.258 278 N HA -0.238 4.500 4.740 -0.004 0.000 0.187 278 N C 1.391 176.890 175.510 -0.019 0.000 1.012 278 N CA 2.232 55.277 53.050 -0.007 0.000 0.870 278 N CB -1.300 37.070 38.487 -0.195 0.000 0.977 278 N HN 0.450 nan 8.380 nan 0.000 0.434 279 I N -4.501 116.020 120.570 -0.081 0.000 2.928 279 I HA 0.193 4.361 4.170 -0.004 0.000 0.266 279 I C -0.353 175.650 176.117 -0.190 0.000 1.234 279 I CA 0.017 61.209 61.300 -0.180 0.000 1.483 279 I CB -0.284 37.533 38.000 -0.306 0.000 1.097 279 I HN -0.173 nan 8.210 nan 0.000 0.455 280 F N 3.753 123.786 119.950 0.138 0.000 2.385 280 F HA 0.541 5.066 4.527 -0.004 0.000 0.336 280 F C -1.939 173.999 175.800 0.230 0.000 1.100 280 F CA -2.804 55.337 58.000 0.235 0.000 1.116 280 F CB 0.427 39.579 39.000 0.255 0.000 1.166 280 F HN -0.131 nan 8.300 nan 0.000 0.511 281 P HA 0.259 nan 4.420 nan 0.000 0.276 281 P C -0.902 176.619 177.300 0.369 0.000 1.252 281 P CA -0.296 62.993 63.100 0.316 0.000 0.802 281 P CB 1.599 33.436 31.700 0.227 0.000 1.035 282 V N -1.231 118.828 119.914 0.243 0.000 2.863 282 V HA 0.569 4.687 4.120 -0.004 0.000 0.307 282 V C 0.105 176.306 176.094 0.178 0.000 1.061 282 V CA -0.768 61.668 62.300 0.228 0.000 1.024 282 V CB 0.742 32.650 31.823 0.141 0.000 1.049 282 V HN 0.305 nan 8.190 nan 0.000 0.471 283 I N 2.277 122.945 120.570 0.163 0.000 2.465 283 I HA 0.512 4.680 4.170 -0.004 0.000 0.291 283 I C -0.155 175.973 176.117 0.018 0.000 1.014 283 I CA -0.183 61.156 61.300 0.064 0.000 1.093 283 I CB 2.102 40.116 38.000 0.024 0.000 1.267 283 I HN 0.696 nan 8.210 nan 0.000 0.431 284 S N 6.851 122.530 115.700 -0.035 0.000 2.473 284 S HA 0.652 5.120 4.470 -0.004 0.000 0.307 284 S C -0.526 173.989 174.600 -0.141 0.000 1.094 284 S CA -0.620 57.514 58.200 -0.110 0.000 1.070 284 S CB 1.474 64.594 63.200 -0.133 0.000 1.019 284 S HN 0.348 nan 8.310 nan 0.000 0.480 285 L N 3.482 124.558 121.223 -0.245 0.000 2.313 285 L HA 0.509 4.847 4.340 -0.004 0.000 0.283 285 L C -1.354 175.288 176.870 -0.381 0.000 1.013 285 L CA -0.795 53.886 54.840 -0.264 0.000 0.816 285 L CB 0.897 42.778 42.059 -0.297 0.000 1.236 285 L HN 0.611 nan 8.230 nan 0.000 0.419 286 Y N 3.831 123.884 120.300 -0.411 0.000 2.320 286 Y HA 0.516 5.064 4.550 -0.004 0.000 0.334 286 Y C 0.098 175.714 175.900 -0.474 0.000 1.055 286 Y CA -0.316 57.512 58.100 -0.453 0.000 1.143 286 Y CB 1.231 39.480 38.460 -0.351 0.000 1.193 286 Y HN 0.347 nan 8.280 nan 0.000 0.477 287 L N 4.130 124.984 121.223 -0.616 0.000 2.334 287 L HA 0.502 4.840 4.340 -0.004 0.000 0.273 287 L C 0.023 176.682 176.870 -0.350 0.000 1.013 287 L CA -1.149 53.359 54.840 -0.553 0.000 0.816 287 L CB 1.813 43.365 42.059 -0.844 0.000 1.278 287 L HN 0.603 nan 8.230 nan 0.000 0.431 288 M N 1.337 120.882 119.600 -0.092 0.000 2.248 288 M HA 0.227 4.704 4.480 -0.004 0.000 0.345 288 M C 0.438 176.852 176.300 0.190 0.000 1.243 288 M CA 0.346 55.681 55.300 0.057 0.000 1.090 288 M CB 0.763 33.413 32.600 0.084 0.000 1.683 288 M HN 0.723 nan 8.290 nan 0.000 0.450 289 G N 3.093 112.053 108.800 0.267 0.000 2.532 289 G HA2 0.246 4.204 3.960 -0.004 0.000 0.291 289 G HA3 0.246 4.204 3.960 -0.004 0.000 0.291 289 G C -0.062 175.002 174.900 0.273 0.000 1.349 289 G CA -0.417 44.924 45.100 0.402 0.000 1.038 289 G HN 0.878 nan 8.290 nan 0.000 0.518 290 E N -1.582 118.766 120.200 0.247 0.000 2.479 290 E HA 0.144 4.492 4.350 -0.004 0.000 0.193 290 E C -0.056 176.611 176.600 0.113 0.000 1.049 290 E CA 0.041 56.533 56.400 0.154 0.000 0.870 290 E CB 0.765 30.532 29.700 0.111 0.000 0.944 290 E HN 0.029 nan 8.360 nan 0.000 0.492 291 V N 1.226 121.218 119.914 0.131 0.000 2.769 291 V HA 0.121 4.239 4.120 -0.004 0.000 0.312 291 V C 0.257 176.411 176.094 0.101 0.000 1.061 291 V CA -0.815 61.545 62.300 0.099 0.000 0.931 291 V CB 2.053 33.934 31.823 0.097 0.000 1.010 291 V HN 0.018 nan 8.190 nan 0.000 0.433 292 T N 4.664 119.263 114.554 0.076 0.000 2.923 292 T HA -0.014 4.333 4.350 -0.004 0.000 0.304 292 T C 0.929 175.675 174.700 0.077 0.000 1.044 292 T CA 0.681 62.822 62.100 0.069 0.000 1.141 292 T CB -0.301 68.598 68.868 0.051 0.000 1.023 292 T HN 0.849 nan 8.240 nan 0.000 0.533 293 N N 0.669 119.415 118.700 0.076 0.000 2.713 293 N HA -0.162 4.576 4.740 -0.004 0.000 0.251 293 N C -0.083 175.490 175.510 0.105 0.000 1.117 293 N CA 0.968 54.065 53.050 0.079 0.000 0.770 293 N CB -0.537 37.987 38.487 0.063 0.000 1.137 293 N HN 0.753 nan 8.380 nan 0.000 0.566 294 Q N 0.947 120.827 119.800 0.132 0.000 2.312 294 Q HA 0.558 4.896 4.340 -0.004 0.000 0.263 294 Q C -0.411 175.722 176.000 0.222 0.000 0.995 294 Q CA -0.224 55.685 55.803 0.177 0.000 0.853 294 Q CB 1.779 30.630 28.738 0.189 0.000 1.300 294 Q HN 0.305 nan 8.270 nan 0.000 0.448 295 S N 2.747 118.602 115.700 0.258 0.000 2.732 295 S HA 0.894 5.362 4.470 -0.004 0.000 0.293 295 S C -0.722 174.080 174.600 0.338 0.000 1.159 295 S CA -0.665 57.692 58.200 0.260 0.000 0.847 295 S CB 1.368 64.680 63.200 0.187 0.000 1.169 295 S HN 0.601 nan 8.310 nan 0.000 0.501 296 F N -1.449 118.523 119.950 0.037 0.000 2.685 296 F HA 0.872 5.397 4.527 -0.004 0.000 0.315 296 F C -0.885 174.708 175.800 -0.345 0.000 1.126 296 F CA -1.282 56.594 58.000 -0.207 0.000 0.950 296 F CB 1.361 40.009 39.000 -0.587 0.000 1.360 296 F HN 0.963 nan 8.300 nan 0.000 0.469 297 R N 2.060 122.301 120.500 -0.432 0.000 2.744 297 R HA 0.831 5.169 4.340 -0.004 0.000 0.279 297 R C -1.609 174.402 176.300 -0.481 0.000 0.977 297 R CA -0.931 54.686 56.100 -0.804 0.000 0.906 297 R CB 2.517 31.939 30.300 -1.463 0.000 1.197 297 R HN 0.990 nan 8.270 nan 0.000 0.463 298 I N -0.557 119.695 120.570 -0.531 0.000 2.441 298 I HA 0.547 4.715 4.170 -0.004 0.000 0.295 298 I C -1.043 174.974 176.117 -0.168 0.000 0.994 298 I CA -0.746 60.308 61.300 -0.409 0.000 1.144 298 I CB 2.475 39.946 38.000 -0.883 0.000 1.314 298 I HN 0.521 nan 8.210 nan 0.000 0.445 299 T N 7.258 121.862 114.554 0.084 0.000 2.812 299 T HA 0.618 4.966 4.350 -0.004 0.000 0.282 299 T C -0.119 174.694 174.700 0.189 0.000 0.990 299 T CA -0.454 61.700 62.100 0.091 0.000 0.960 299 T CB 1.527 70.410 68.868 0.025 0.000 0.948 299 T HN 0.649 nan 8.240 nan 0.000 0.438 300 I N 0.767 121.432 120.570 0.159 0.000 2.750 300 I HA 0.738 4.906 4.170 -0.004 0.000 0.308 300 I C -0.881 175.309 176.117 0.122 0.000 1.016 300 I CA -1.370 59.998 61.300 0.113 0.000 1.098 300 I CB 1.211 39.307 38.000 0.160 0.000 1.279 300 I HN 0.416 nan 8.210 nan 0.000 0.454 301 L N 2.569 123.814 121.223 0.035 0.000 2.331 301 L HA 0.525 4.863 4.340 -0.004 0.000 0.268 301 L C -1.545 175.184 176.870 -0.234 0.000 1.015 301 L CA -1.724 53.106 54.840 -0.016 0.000 0.807 301 L CB 1.235 43.251 42.059 -0.072 0.000 1.293 301 L HN 0.433 nan 8.230 nan 0.000 0.451 302 P HA -0.153 nan 4.420 nan 0.000 0.222 302 P C 0.904 177.836 177.300 -0.613 0.000 1.147 302 P CA 1.133 63.655 63.100 -0.962 0.000 0.790 302 P CB 0.303 31.823 31.700 -0.300 0.000 0.780 303 Q N -0.429 119.020 119.800 -0.584 0.000 2.291 303 Q HA -0.166 4.172 4.340 -0.004 0.000 0.206 303 Q C 2.249 178.051 176.000 -0.330 0.000 0.976 303 Q CA 1.484 56.837 55.803 -0.749 0.000 0.875 303 Q CB -0.469 27.721 28.738 -0.915 0.000 0.927 303 Q HN 0.307 nan 8.270 nan 0.000 0.450 304 Q N -1.579 118.071 119.800 -0.250 0.000 2.165 304 Q HA -0.043 4.295 4.340 -0.004 0.000 0.197 304 Q C 1.216 177.214 176.000 -0.004 0.000 0.952 304 Q CA 0.964 56.716 55.803 -0.085 0.000 0.848 304 Q CB 0.074 28.796 28.738 -0.027 0.000 0.931 304 Q HN 0.686 nan 8.270 nan 0.000 0.470 305 Y N -1.593 118.696 120.300 -0.018 0.000 2.490 305 Y HA 0.398 4.946 4.550 -0.003 0.000 0.281 305 Y C -0.199 175.666 175.900 -0.058 0.000 1.174 305 Y CA -0.248 57.811 58.100 -0.068 0.000 1.295 305 Y CB -0.001 38.396 38.460 -0.106 0.000 1.062 305 Y HN -0.170 nan 8.280 nan 0.000 0.522 306 L N 3.320 124.520 121.223 -0.038 0.000 2.301 306 L HA 0.490 4.828 4.340 -0.004 0.000 0.278 306 L C -0.416 176.607 176.870 0.254 0.000 1.022 306 L CA -0.519 54.376 54.840 0.092 0.000 0.854 306 L CB 1.158 43.156 42.059 -0.102 0.000 1.226 306 L HN 0.093 nan 8.230 nan 0.000 0.429 307 R N 3.420 124.081 120.500 0.270 0.000 2.368 307 R HA 0.434 4.772 4.340 -0.004 0.000 0.302 307 R C -2.444 174.029 176.300 0.287 0.000 1.002 307 R CA -1.834 54.426 56.100 0.266 0.000 0.929 307 R CB 1.084 31.467 30.300 0.139 0.000 1.073 307 R HN 0.234 nan 8.270 nan 0.000 0.464 308 P HA 0.014 nan 4.420 nan 0.000 0.271 308 P C -0.831 176.437 177.300 -0.053 0.000 1.216 308 P CA -0.152 62.894 63.100 -0.090 0.000 0.776 308 P CB 0.699 32.374 31.700 -0.042 0.000 0.881 309 V N 3.324 123.175 119.914 -0.104 0.000 2.357 309 V HA 0.124 4.241 4.120 -0.004 0.000 0.284 309 V C 0.534 176.595 176.094 -0.056 0.000 1.018 309 V CA -0.827 61.446 62.300 -0.046 0.000 0.841 309 V CB 1.014 32.825 31.823 -0.019 0.000 0.991 309 V HN 0.560 nan 8.190 nan 0.000 0.437 310 E N 4.222 124.399 120.200 -0.039 0.000 3.580 310 E HA -0.208 4.140 4.350 -0.004 0.000 0.260 310 E C 0.319 176.896 176.600 -0.038 0.000 0.828 310 E CA 0.496 56.874 56.400 -0.037 0.000 0.984 310 E CB -0.133 29.547 29.700 -0.034 0.000 0.826 310 E HN 0.785 nan 8.360 nan 0.000 0.555 311 D N 2.755 123.131 120.400 -0.040 0.000 2.563 311 D HA -0.113 4.524 4.640 -0.004 0.000 0.229 311 D C 1.613 177.898 176.300 -0.025 0.000 1.159 311 D CA 0.667 54.647 54.000 -0.035 0.000 0.869 311 D CB 0.963 41.747 40.800 -0.027 0.000 1.203 311 D HN 0.308 nan 8.370 nan 0.000 0.478 312 V N 2.083 121.984 119.914 -0.021 0.000 2.392 312 V HA 0.055 4.172 4.120 -0.004 0.000 0.249 312 V C 0.938 177.024 176.094 -0.013 0.000 1.059 312 V CA 1.714 64.005 62.300 -0.016 0.000 1.051 312 V CB -0.823 30.993 31.823 -0.013 0.000 0.658 312 V HN 0.821 nan 8.190 nan 0.000 0.455 313 A N -0.098 122.715 122.820 -0.011 0.000 1.757 313 A HA 0.436 4.754 4.320 -0.004 0.000 0.239 313 A C 0.555 178.136 177.584 -0.005 0.000 1.739 313 A CA 0.386 52.418 52.037 -0.008 0.000 1.801 313 A CB -1.290 17.706 19.000 -0.007 0.000 0.739 313 A HN 1.923 nan 8.150 nan 0.000 0.864 314 T N -1.157 113.394 114.554 -0.005 0.000 3.795 314 T HA -0.164 4.184 4.350 -0.004 0.000 0.370 314 T C 0.582 175.283 174.700 0.002 0.000 0.761 314 T CA 1.433 63.532 62.100 -0.001 0.000 1.923 314 T CB -2.863 66.005 68.868 0.000 0.000 1.795 314 T HN 2.363 nan 8.240 nan 0.000 0.762 315 S N -0.284 115.416 115.700 0.001 0.000 2.686 315 S HA 0.460 4.928 4.470 -0.004 0.000 0.270 315 S C 0.701 175.308 174.600 0.012 0.000 1.194 315 S CA -0.892 57.310 58.200 0.004 0.000 0.990 315 S CB 1.146 64.346 63.200 -0.000 0.000 1.029 315 S HN 0.594 nan 8.310 nan 0.000 0.560 316 Q N 0.320 120.130 119.800 0.017 0.000 2.242 316 Q HA 0.294 4.632 4.340 -0.004 0.000 0.246 316 Q C -1.115 174.909 176.000 0.040 0.000 0.883 316 Q CA -0.044 55.777 55.803 0.029 0.000 0.984 316 Q CB -0.016 28.738 28.738 0.027 0.000 1.096 316 Q HN 0.513 nan 8.270 nan 0.000 0.452 317 D N 0.731 121.151 120.400 0.033 0.000 2.696 317 D HA 0.192 4.829 4.640 -0.004 0.000 0.251 317 D C -1.185 175.136 176.300 0.035 0.000 1.188 317 D CA -0.469 53.558 54.000 0.044 0.000 0.876 317 D CB 1.649 42.459 40.800 0.017 0.000 1.334 317 D HN -0.092 nan 8.370 nan 0.000 0.540 318 D N 1.451 121.904 120.400 0.088 0.000 2.396 318 D HA 0.226 4.864 4.640 -0.004 0.000 0.225 318 D C -0.214 176.053 176.300 -0.055 0.000 1.121 318 D CA -0.164 53.836 54.000 -0.001 0.000 0.853 318 D CB 0.509 41.406 40.800 0.162 0.000 1.043 318 D HN 0.188 nan 8.370 nan 0.000 0.500 319 c N 2.978 121.456 118.600 -0.203 0.000 2.388 319 c HA 0.496 5.063 4.570 -0.004 0.000 0.362 319 c C -0.192 173.730 174.090 -0.282 0.000 1.266 319 c CA -0.632 55.638 56.329 -0.099 0.000 2.028 319 c CB -0.796 41.689 42.510 -0.043 0.000 2.440 319 c HN 0.485 nan 8.230 nan 0.000 0.547 320 Y N 0.735 121.175 120.300 0.234 0.000 2.536 320 Y HA 0.565 5.112 4.550 -0.004 0.000 0.347 320 Y C 0.087 176.144 175.900 0.261 0.000 1.000 320 Y CA -0.823 57.425 58.100 0.246 0.000 1.051 320 Y CB 1.310 39.944 38.460 0.290 0.000 1.259 320 Y HN 0.535 nan 8.280 nan 0.000 0.468 321 K N 2.159 122.758 120.400 0.331 0.000 2.270 321 K HA 0.406 4.724 4.320 -0.004 0.000 0.255 321 K C -1.595 175.067 176.600 0.103 0.000 0.936 321 K CA -0.730 55.662 56.287 0.174 0.000 0.809 321 K CB 1.071 33.633 32.500 0.103 0.000 1.131 321 K HN 0.612 nan 8.250 nan 0.000 0.427 322 F N 3.606 123.347 119.950 -0.348 0.000 2.471 322 F HA 0.277 4.802 4.527 -0.004 0.000 0.365 322 F C 0.236 175.993 175.800 -0.070 0.000 1.095 322 F CA -0.264 57.537 58.000 -0.330 0.000 1.174 322 F CB 0.757 39.295 39.000 -0.770 0.000 1.105 322 F HN 0.641 nan 8.300 nan 0.000 0.535 323 A N 7.935 130.567 122.820 -0.313 0.000 2.640 323 A HA 0.377 4.694 4.320 -0.004 0.000 0.282 323 A C 0.117 177.503 177.584 -0.330 0.000 1.357 323 A CA -0.232 51.670 52.037 -0.225 0.000 0.946 323 A CB -1.100 17.865 19.000 -0.057 0.000 1.065 323 A HN 0.636 nan 8.150 nan 0.000 0.541 324 I N 1.419 121.591 120.570 -0.663 0.000 2.389 324 I HA 0.347 4.514 4.170 -0.004 0.000 0.288 324 I C 0.151 176.277 176.117 0.015 0.000 0.999 324 I CA -0.273 60.806 61.300 -0.370 0.000 1.129 324 I CB 2.024 39.695 38.000 -0.548 0.000 1.288 324 I HN 0.355 nan 8.210 nan 0.000 0.444 325 S N 4.736 120.450 115.700 0.023 0.000 2.740 325 S HA 0.615 5.083 4.470 -0.004 0.000 0.300 325 S C -0.872 173.491 174.600 -0.396 0.000 1.147 325 S CA -0.956 57.140 58.200 -0.173 0.000 0.871 325 S CB 1.817 64.929 63.200 -0.146 0.000 1.173 325 S HN 0.615 nan 8.310 nan 0.000 0.510 326 Q N 0.033 119.410 119.800 -0.706 0.000 2.214 326 Q HA 0.775 5.113 4.340 -0.004 0.000 0.251 326 Q C -0.533 175.338 176.000 -0.215 0.000 0.936 326 Q CA -0.704 54.806 55.803 -0.489 0.000 0.894 326 Q CB 1.470 29.848 28.738 -0.600 0.000 1.252 326 Q HN 0.653 nan 8.270 nan 0.000 0.448 327 S N 0.093 115.722 115.700 -0.118 0.000 2.564 327 S HA 0.443 4.911 4.470 -0.004 0.000 0.274 327 S C -0.432 174.134 174.600 -0.057 0.000 1.124 327 S CA -0.182 57.970 58.200 -0.081 0.000 0.869 327 S CB 1.757 64.914 63.200 -0.072 0.000 1.105 327 S HN 0.804 nan 8.310 nan 0.000 0.472 328 S N 0.599 116.262 115.700 -0.061 0.000 2.650 328 S HA 0.176 4.644 4.470 -0.004 0.000 0.240 328 S C 0.621 175.155 174.600 -0.110 0.000 1.007 328 S CA 0.395 58.563 58.200 -0.054 0.000 0.984 328 S CB -0.164 63.019 63.200 -0.029 0.000 0.910 328 S HN 0.967 nan 8.310 nan 0.000 0.509 329 T N -1.787 112.689 114.554 -0.130 0.000 3.339 329 T HA 0.633 4.980 4.350 -0.004 0.000 0.292 329 T C 0.844 175.419 174.700 -0.208 0.000 1.012 329 T CA 0.053 62.048 62.100 -0.175 0.000 0.937 329 T CB 0.034 68.814 68.868 -0.147 0.000 1.164 329 T HN 1.298 nan 8.240 nan 0.000 0.509 330 G N 1.049 109.733 108.800 -0.193 0.000 2.631 330 G HA2 -0.025 3.933 3.960 -0.004 0.000 0.504 330 G HA3 -0.025 3.933 3.960 -0.004 0.000 0.504 330 G C -0.508 174.342 174.900 -0.084 0.000 1.306 330 G CA -0.652 44.358 45.100 -0.150 0.000 0.897 330 G HN 0.479 nan 8.290 nan 0.000 0.520 331 T N 0.184 114.713 114.554 -0.043 0.000 2.832 331 T HA 0.507 4.855 4.350 -0.004 0.000 0.296 331 T C 0.285 174.957 174.700 -0.046 0.000 0.968 331 T CA 0.031 62.120 62.100 -0.020 0.000 1.107 331 T CB 1.368 70.244 68.868 0.014 0.000 0.916 331 T HN 1.086 nan 8.240 nan 0.000 0.517 332 V N 5.377 125.268 119.914 -0.037 0.000 2.376 332 V HA 0.309 4.427 4.120 -0.004 0.000 0.287 332 V C -0.008 176.089 176.094 0.004 0.000 1.015 332 V CA -0.678 61.602 62.300 -0.034 0.000 0.834 332 V CB 1.230 33.023 31.823 -0.050 0.000 1.001 332 V HN 0.910 nan 8.190 nan 0.000 0.428 333 M N 4.692 124.312 119.600 0.033 0.000 2.725 333 M HA 0.374 4.852 4.480 -0.004 0.000 0.322 333 M C 1.019 177.373 176.300 0.089 0.000 1.393 333 M CA 0.177 55.514 55.300 0.062 0.000 1.452 333 M CB 0.440 33.090 32.600 0.082 0.000 1.242 333 M HN 0.773 nan 8.290 nan 0.000 0.487 334 G N 0.892 109.735 108.800 0.071 0.000 2.531 334 G HA2 0.483 4.441 3.960 -0.004 0.000 0.253 334 G HA3 0.483 4.441 3.960 -0.004 0.000 0.253 334 G C 0.942 175.902 174.900 0.099 0.000 1.439 334 G CA 0.057 45.204 45.100 0.079 0.000 1.056 334 G HN 0.674 nan 8.290 nan 0.000 0.555 335 A N -1.402 121.477 122.820 0.099 0.000 1.948 335 A HA -0.042 4.276 4.320 -0.004 0.000 0.220 335 A C 2.541 180.192 177.584 0.111 0.000 1.177 335 A CA 2.103 54.210 52.037 0.115 0.000 0.636 335 A CB -0.799 18.307 19.000 0.177 0.000 0.815 335 A HN 0.504 nan 8.150 nan 0.000 0.449 336 V N 0.263 120.236 119.914 0.098 0.000 2.380 336 V HA -0.285 3.832 4.120 -0.004 0.000 0.251 336 V C 2.387 178.551 176.094 0.117 0.000 1.063 336 V CA 1.983 64.339 62.300 0.092 0.000 1.055 336 V CB -0.563 31.302 31.823 0.070 0.000 0.657 336 V HN 0.544 nan 8.190 nan 0.000 0.455 337 I N -1.044 119.614 120.570 0.147 0.000 2.296 337 I HA -0.117 4.051 4.170 -0.004 0.000 0.242 337 I C 2.385 178.712 176.117 0.350 0.000 1.087 337 I CA 1.588 63.033 61.300 0.242 0.000 1.393 337 I CB -0.911 37.210 38.000 0.201 0.000 1.093 337 I HN 0.288 nan 8.210 nan 0.000 0.421 338 M N 0.229 119.984 119.600 0.259 0.000 2.202 338 M HA -0.205 4.272 4.480 -0.004 0.000 0.262 338 M C 1.889 178.270 176.300 0.136 0.000 1.063 338 M CA 1.572 57.017 55.300 0.241 0.000 1.097 338 M CB -0.521 32.152 32.600 0.121 0.000 1.382 338 M HN 0.216 nan 8.290 nan 0.000 0.413 339 E N -0.061 120.172 120.200 0.055 0.000 2.333 339 E HA -0.109 4.239 4.350 -0.004 0.000 0.198 339 E C 1.876 178.425 176.600 -0.085 0.000 1.007 339 E CA 0.830 57.226 56.400 -0.008 0.000 0.845 339 E CB -0.177 29.544 29.700 0.036 0.000 0.766 339 E HN 0.616 nan 8.360 nan 0.000 0.507 340 G N -0.244 108.388 108.800 -0.281 0.000 3.042 340 G HA2 0.136 4.094 3.960 -0.004 0.000 0.212 340 G HA3 0.136 4.094 3.960 -0.004 0.000 0.212 340 G C 0.049 174.304 174.900 -1.074 0.000 1.166 340 G CA -0.065 44.600 45.100 -0.725 0.000 0.767 340 G HN -0.005 nan 8.290 nan 0.000 0.546 341 F N -2.492 117.492 119.950 0.056 0.000 2.664 341 F HA 0.490 5.015 4.527 -0.003 0.000 0.317 341 F C -1.108 174.745 175.800 0.088 0.000 1.108 341 F CA -1.836 56.207 58.000 0.070 0.000 0.957 341 F CB 1.310 40.391 39.000 0.134 0.000 1.365 341 F HN -0.131 nan 8.300 nan 0.000 0.475 342 Y N 2.002 122.375 120.300 0.121 0.000 2.353 342 Y HA 0.687 5.235 4.550 -0.003 0.000 0.340 342 Y C -1.114 174.656 175.900 -0.218 0.000 0.972 342 Y CA -1.611 56.461 58.100 -0.046 0.000 1.157 342 Y CB 0.870 39.295 38.460 -0.060 0.000 1.157 342 Y HN 0.314 nan 8.280 nan 0.000 0.495 343 V N 7.396 127.014 119.914 -0.495 0.000 2.384 343 V HA 0.372 4.490 4.120 -0.004 0.000 0.287 343 V C -0.573 174.937 176.094 -0.974 0.000 1.020 343 V CA -1.007 60.778 62.300 -0.858 0.000 0.850 343 V CB 1.306 32.671 31.823 -0.762 0.000 0.987 343 V HN 0.554 nan 8.190 nan 0.000 0.436 344 V N 5.667 124.941 119.914 -1.066 0.000 2.350 344 V HA 0.398 4.516 4.120 -0.004 0.000 0.276 344 V C -0.379 175.204 176.094 -0.852 0.000 1.028 344 V CA -0.261 61.544 62.300 -0.826 0.000 0.860 344 V CB 0.982 32.437 31.823 -0.614 0.000 0.990 344 V HN 0.718 nan 8.190 nan 0.000 0.453 345 F N 2.903 122.347 119.950 -0.843 0.000 2.499 345 F HA 0.272 4.797 4.527 -0.004 0.000 0.353 345 F C 0.874 176.318 175.800 -0.594 0.000 1.196 345 F CA -0.447 56.999 58.000 -0.923 0.000 1.244 345 F CB 0.408 38.306 39.000 -1.836 0.000 1.577 345 F HN 0.429 nan 8.300 nan 0.000 0.614 346 D N 2.823 123.109 120.400 -0.191 0.000 2.551 346 D HA 0.076 4.713 4.640 -0.004 0.000 0.223 346 D C 1.440 177.767 176.300 0.044 0.000 1.144 346 D CA 0.147 54.109 54.000 -0.062 0.000 1.025 346 D CB 0.236 41.004 40.800 -0.054 0.000 1.085 346 D HN 0.441 nan 8.370 nan 0.000 0.506 347 R N 1.558 122.122 120.500 0.107 0.000 2.096 347 R HA -0.119 4.219 4.340 -0.004 0.000 0.235 347 R C 2.134 178.548 176.300 0.190 0.000 1.127 347 R CA 1.418 57.669 56.100 0.251 0.000 0.968 347 R CB -0.058 30.432 30.300 0.316 0.000 0.861 347 R HN 0.355 nan 8.270 nan 0.000 0.440 348 A N 1.208 124.109 122.820 0.134 0.000 1.908 348 A HA -0.162 4.155 4.320 -0.004 0.000 0.218 348 A C 1.722 179.337 177.584 0.051 0.000 1.181 348 A CA 1.349 53.442 52.037 0.094 0.000 0.627 348 A CB -0.209 18.834 19.000 0.073 0.000 0.818 348 A HN 0.228 nan 8.150 nan 0.000 0.445 349 R N -1.459 119.052 120.500 0.019 0.000 2.507 349 R HA 0.205 4.543 4.340 -0.004 0.000 0.298 349 R C -0.091 176.211 176.300 0.003 0.000 0.999 349 R CA 0.082 56.169 56.100 -0.021 0.000 1.082 349 R CB 0.044 30.282 30.300 -0.103 0.000 1.246 349 R HN 0.483 nan 8.270 nan 0.000 0.553 350 K N 2.203 122.641 120.400 0.063 0.000 3.490 350 K HA -0.248 4.070 4.320 -0.004 0.000 0.273 350 K C -1.031 175.629 176.600 0.099 0.000 0.916 350 K CA 0.869 57.216 56.287 0.100 0.000 0.718 350 K CB -0.613 31.925 32.500 0.064 0.000 1.477 350 K HN 0.465 nan 8.250 nan 0.000 0.452 351 R N 0.070 120.628 120.500 0.097 0.000 2.710 351 R HA 0.608 4.945 4.340 -0.004 0.000 0.270 351 R C -0.982 175.379 176.300 0.102 0.000 1.021 351 R CA -1.162 55.009 56.100 0.117 0.000 0.889 351 R CB 1.114 31.451 30.300 0.062 0.000 1.243 351 R HN 0.080 nan 8.270 nan 0.000 0.464 352 I N 1.151 121.786 120.570 0.108 0.000 2.436 352 I HA 0.458 4.626 4.170 -0.004 0.000 0.289 352 I C 0.042 176.055 176.117 -0.174 0.000 1.010 352 I CA -0.925 60.263 61.300 -0.186 0.000 1.098 352 I CB 2.299 40.100 38.000 -0.332 0.000 1.266 352 I HN 0.879 nan 8.210 nan 0.000 0.434 353 G N 5.139 113.606 108.800 -0.555 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 -1.337 173.032 174.900 -0.886 0.000 1.142 353 G CA -0.225 44.297 45.100 -0.963 0.000 0.902 353 G HN 0.334 nan 8.290 nan 0.000 0.491 354 F N 0.214 119.815 119.950 -0.581 0.000 2.556 354 F HA 0.735 5.259 4.527 -0.004 0.000 0.314 354 F C 0.367 175.990 175.800 -0.295 0.000 1.106 354 F CA -0.564 57.195 58.000 -0.402 0.000 0.911 354 F CB 2.751 41.538 39.000 -0.354 0.000 1.190 354 F HN 0.729 nan 8.300 nan 0.000 0.448 355 A N 1.452 124.287 122.820 0.026 0.000 2.572 355 A HA 0.743 5.061 4.320 -0.004 0.000 0.295 355 A C -1.464 176.323 177.584 0.338 0.000 1.072 355 A CA -0.847 51.264 52.037 0.125 0.000 0.691 355 A CB 1.154 20.091 19.000 -0.106 0.000 1.291 355 A HN 0.460 nan 8.150 nan 0.000 0.404 356 V N 1.820 121.920 119.914 0.310 0.000 2.540 356 V HA 0.224 4.342 4.120 -0.004 0.000 0.297 356 V C 1.230 177.418 176.094 0.156 0.000 1.024 356 V CA 0.515 62.920 62.300 0.175 0.000 1.105 356 V CB 1.000 32.840 31.823 0.029 0.000 0.938 356 V HN 0.939 nan 8.190 nan 0.000 0.482 357 S N 4.196 119.932 115.700 0.061 0.000 2.564 357 S HA 0.370 4.838 4.470 -0.004 0.000 0.278 357 S C 1.252 175.950 174.600 0.163 0.000 1.333 357 S CA -0.129 58.150 58.200 0.131 0.000 1.048 357 S CB 1.245 64.503 63.200 0.097 0.000 0.900 357 S HN 1.006 nan 8.310 nan 0.000 0.505 358 A N 2.933 125.811 122.820 0.097 0.000 2.239 358 A HA 0.058 4.375 4.320 -0.004 0.000 0.209 358 A C 1.730 179.349 177.584 0.059 0.000 1.171 358 A CA 0.915 52.989 52.037 0.062 0.000 0.768 358 A CB -1.103 17.889 19.000 -0.012 0.000 0.790 358 A HN 1.246 nan 8.150 nan 0.000 0.478 359 c N -1.582 117.062 118.600 0.075 0.000 3.642 359 c HA 0.323 4.891 4.570 -0.004 0.000 0.305 359 c C 0.818 174.921 174.090 0.021 0.000 1.492 359 c CA -0.121 56.226 56.329 0.031 0.000 1.809 359 c CB -1.566 40.955 42.510 0.017 0.000 2.639 359 c HN 0.684 nan 8.230 nan 0.000 0.672 360 H N 1.288 120.339 119.070 -0.032 0.000 2.972 360 H HA 0.368 4.922 4.556 -0.004 0.000 0.343 360 H C -0.596 174.744 175.328 0.020 0.000 1.054 360 H CA 0.422 56.432 56.048 -0.064 0.000 1.412 360 H CB 0.562 30.219 29.762 -0.175 0.000 1.385 360 H HN 0.201 nan 8.280 nan 0.000 0.600 361 V N 6.810 126.634 119.914 -0.150 0.000 2.488 361 V HA 0.161 4.279 4.120 -0.004 0.000 0.277 361 V C 0.692 176.644 176.094 -0.235 0.000 1.046 361 V CA 0.137 62.301 62.300 -0.226 0.000 0.986 361 V CB 0.117 31.819 31.823 -0.201 0.000 0.989 361 V HN 1.051 nan 8.190 nan 0.000 0.475 362 H N 2.905 121.717 119.070 -0.430 0.000 2.984 362 H HA 0.679 5.232 4.556 -0.004 0.000 0.277 362 H C -1.373 173.788 175.328 -0.280 0.000 1.502 362 H CA -0.880 54.963 56.048 -0.342 0.000 1.195 362 H CB 1.643 31.263 29.762 -0.237 0.000 1.866 362 H HN 0.614 nan 8.280 nan 0.000 0.594 363 D N -1.540 118.745 120.400 -0.192 0.000 2.727 363 D HA 0.138 4.776 4.640 -0.004 0.000 0.264 363 D C 0.685 176.967 176.300 -0.029 0.000 1.101 363 D CA -0.478 53.434 54.000 -0.146 0.000 1.122 363 D CB 0.792 41.621 40.800 0.049 0.000 1.390 363 D HN 0.719 nan 8.370 nan 0.000 0.606 364 E N -1.070 119.080 120.200 -0.084 0.000 2.511 364 E HA 0.039 4.387 4.350 -0.004 0.000 0.196 364 E C 0.356 176.733 176.600 -0.372 0.000 1.066 364 E CA 0.480 56.726 56.400 -0.256 0.000 0.871 364 E CB -0.394 29.046 29.700 -0.433 0.000 0.863 364 E HN 0.414 nan 8.360 nan 0.000 0.520 365 F N 0.708 120.694 119.950 0.061 0.000 2.514 365 F HA 0.372 4.897 4.527 -0.004 0.000 0.281 365 F C 1.164 177.007 175.800 0.071 0.000 1.060 365 F CA -0.237 57.801 58.000 0.062 0.000 1.397 365 F CB 0.490 39.526 39.000 0.061 0.000 1.129 365 F HN -0.229 nan 8.300 nan 0.000 0.620 366 R N -0.778 119.886 120.500 0.274 0.000 2.837 366 R HA 0.626 4.963 4.340 -0.004 0.000 0.271 366 R C -0.940 175.457 176.300 0.162 0.000 0.993 366 R CA -0.624 55.585 56.100 0.182 0.000 0.931 366 R CB 2.153 32.550 30.300 0.161 0.000 1.206 366 R HN -0.143 nan 8.270 nan 0.000 0.474 367 T N -0.211 114.402 114.554 0.097 0.000 2.900 367 T HA 0.614 4.962 4.350 -0.004 0.000 0.303 367 T C -0.880 173.818 174.700 -0.003 0.000 1.142 367 T CA -0.460 61.678 62.100 0.063 0.000 1.007 367 T CB 1.529 70.365 68.868 -0.053 0.000 1.156 367 T HN 0.678 nan 8.240 nan 0.000 0.490 368 A N 1.947 124.693 122.820 -0.124 0.000 2.466 368 A HA 0.734 5.052 4.320 -0.004 0.000 0.238 368 A C 0.462 177.940 177.584 -0.178 0.000 1.074 368 A CA 0.228 52.105 52.037 -0.267 0.000 0.774 368 A CB -0.391 18.193 19.000 -0.694 0.000 1.015 368 A HN 1.532 nan 8.150 nan 0.000 0.498 369 A N 0.296 123.134 122.820 0.030 0.000 2.587 369 A HA 0.662 4.980 4.320 -0.004 0.000 0.293 369 A C -1.269 176.418 177.584 0.172 0.000 1.087 369 A CA -0.413 51.674 52.037 0.084 0.000 0.692 369 A CB 1.461 20.482 19.000 0.034 0.000 1.291 369 A HN 1.431 nan 8.150 nan 0.000 0.407 370 V N 1.522 121.499 119.914 0.106 0.000 2.447 370 V HA 0.531 4.649 4.120 -0.004 0.000 0.292 370 V C -0.550 175.491 176.094 -0.089 0.000 1.021 370 V CA -0.271 62.035 62.300 0.011 0.000 0.850 370 V CB 1.196 33.083 31.823 0.105 0.000 1.005 370 V HN 0.959 nan 8.190 nan 0.000 0.426 371 E N 2.202 122.265 120.200 -0.228 0.000 2.343 371 E HA 0.889 5.236 4.350 -0.004 0.000 0.270 371 E C -0.027 176.218 176.600 -0.591 0.000 0.895 371 E CA -0.638 55.593 56.400 -0.281 0.000 0.767 371 E CB 2.874 32.553 29.700 -0.036 0.000 1.248 371 E HN 0.908 nan 8.360 nan 0.000 0.440 372 G N 1.266 109.562 108.800 -0.840 0.000 2.349 372 G HA2 0.393 4.350 3.960 -0.004 0.000 0.294 372 G HA3 0.393 4.350 3.960 -0.004 0.000 0.294 372 G C -2.963 171.556 174.900 -0.635 0.000 1.380 372 G CA -0.770 43.635 45.100 -1.159 0.000 0.811 372 G HN 0.385 nan 8.290 nan 0.000 0.519 373 P HA 0.792 nan 4.420 nan 0.000 0.285 373 P C -1.459 175.503 177.300 -0.563 0.000 1.280 373 P CA -0.557 62.337 63.100 -0.344 0.000 0.862 373 P CB 1.636 33.402 31.700 0.111 0.000 1.153 374 F N -1.274 118.701 119.950 0.041 0.000 2.598 374 F HA 0.401 4.926 4.527 -0.004 0.000 0.327 374 F C 0.052 175.896 175.800 0.073 0.000 1.057 374 F CA -1.083 56.959 58.000 0.070 0.000 0.957 374 F CB 1.851 40.933 39.000 0.137 0.000 1.278 374 F HN -0.094 nan 8.300 nan 0.000 0.484 375 V N 1.388 121.449 119.914 0.245 0.000 2.333 375 V HA 0.431 4.549 4.120 -0.004 0.000 0.274 375 V C -0.590 175.571 176.094 0.112 0.000 1.028 375 V CA -0.312 62.075 62.300 0.144 0.000 0.851 375 V CB 0.992 32.874 31.823 0.098 0.000 1.000 375 V HN 0.779 nan 8.190 nan 0.000 0.456 376 T N 6.685 121.296 114.554 0.094 0.000 2.847 376 T HA 0.591 4.939 4.350 -0.004 0.000 0.291 376 T C -0.296 174.429 174.700 0.041 0.000 0.998 376 T CA -0.391 61.736 62.100 0.046 0.000 0.967 376 T CB 1.047 69.937 68.868 0.038 0.000 0.954 376 T HN 0.300 nan 8.240 nan 0.000 0.441 377 L N 2.198 123.435 121.223 0.023 0.000 2.399 377 L HA 0.441 4.778 4.340 -0.004 0.000 0.265 377 L C 0.277 177.157 176.870 0.017 0.000 1.089 377 L CA -0.773 54.081 54.840 0.023 0.000 0.802 377 L CB 0.365 42.434 42.059 0.016 0.000 1.180 377 L HN 0.623 nan 8.230 nan 0.000 0.454 378 D N 1.035 121.447 120.400 0.020 0.000 2.751 378 D HA -0.222 4.416 4.640 -0.004 0.000 0.233 378 D C 1.024 177.337 176.300 0.022 0.000 1.149 378 D CA 0.863 54.873 54.000 0.017 0.000 0.682 378 D CB -0.615 40.189 40.800 0.007 0.000 1.068 378 D HN 0.581 nan 8.370 nan 0.000 0.429 379 M N -0.727 118.893 119.600 0.033 0.000 2.296 379 M HA -0.148 4.330 4.480 -0.004 0.000 0.265 379 M C 2.068 178.396 176.300 0.046 0.000 1.064 379 M CA 1.222 56.547 55.300 0.041 0.000 1.109 379 M CB -0.034 32.597 32.600 0.053 0.000 1.396 379 M HN -0.078 nan 8.290 nan 0.000 0.430 380 E N 1.048 121.273 120.200 0.042 0.000 2.118 380 E HA -0.188 4.160 4.350 -0.004 0.000 0.195 380 E C 1.339 177.962 176.600 0.039 0.000 0.992 380 E CA 1.260 57.685 56.400 0.042 0.000 0.804 380 E CB -0.128 29.591 29.700 0.033 0.000 0.741 380 E HN 0.390 nan 8.360 nan 0.000 0.458 381 D N -0.893 119.525 120.400 0.031 0.000 2.350 381 D HA -0.110 4.528 4.640 -0.004 0.000 0.216 381 D C 1.486 177.810 176.300 0.041 0.000 0.968 381 D CA 0.548 54.565 54.000 0.028 0.000 0.894 381 D CB -0.198 40.610 40.800 0.015 0.000 0.909 381 D HN 0.304 nan 8.370 nan 0.000 0.520 382 c N 1.018 119.648 118.600 0.050 0.000 2.432 382 c HA 0.094 4.661 4.570 -0.004 0.000 0.282 382 c C 1.710 175.864 174.090 0.106 0.000 1.388 382 c CA -0.095 56.273 56.329 0.065 0.000 1.777 382 c CB -1.094 41.459 42.510 0.071 0.000 1.882 382 c HN 0.221 nan 8.230 nan 0.000 0.520 383 G N -1.215 107.650 108.800 0.109 0.000 2.467 383 G HA2 0.376 4.334 3.960 -0.004 0.000 0.257 383 G HA3 0.376 4.334 3.960 -0.004 0.000 0.257 383 G C -0.874 174.136 174.900 0.183 0.000 1.227 383 G CA -0.047 45.141 45.100 0.147 0.000 0.835 383 G HN 0.397 nan 8.290 nan 0.000 0.556 384 Y N 2.409 122.773 120.300 0.107 0.000 2.304 384 Y HA 0.320 4.869 4.550 -0.002 0.000 0.328 384 Y C 0.377 176.329 175.900 0.087 0.000 1.123 384 Y CA -0.806 57.365 58.100 0.119 0.000 1.218 384 Y CB 0.599 39.154 38.460 0.157 0.000 1.207 384 Y HN 0.468 nan 8.280 nan 0.000 0.495 385 N N 0.000 118.315 118.700 -0.641 0.000 1.763 385 N HA 0.000 4.738 4.740 -0.004 0.000 0.220 385 N CA 0.000 52.726 53.050 -0.539 0.000 0.885 385 N CB 0.000 38.329 38.487 -0.264 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667