REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3dv1_1_C DATA FIRST_RESID 1 DATA SEQUENCE EMVDNLRGKS GQGYYVEMTV GSPPQTLNIL VDTGSSNFAV GAAPHPFLHR DATA SEQUENCE YYQRQLSSTY RDLRKGVYVP YTQGKWEGEL GTDLVSIPHG PNVTVRANIA DATA SEQUENCE AITESDKFFI NGSNWEGILG LAYAEIARPD DSLEPFFDSL VKQTHVPNLF DATA SEQUENCE SLQLcGAGFP XXXXXXXASV 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 0.000 176.659 176.600 0.099 0.000 1.382 1 E CA 0.000 56.448 56.400 0.080 0.000 0.976 1 E CB 0.000 29.751 29.700 0.086 0.000 0.812 2 M N 1.259 120.905 119.600 0.076 0.000 2.367 2 M HA 0.264 4.746 4.480 0.003 0.000 0.256 2 M C 0.302 176.626 176.300 0.041 0.000 1.091 2 M CA -0.045 55.303 55.300 0.079 0.000 1.049 2 M CB 1.538 34.191 32.600 0.090 0.000 1.406 2 M HN -0.091 nan 8.290 nan 0.000 0.498 3 V N 2.288 122.214 119.914 0.021 0.000 2.763 3 V HA -0.101 4.021 4.120 0.003 0.000 0.306 3 V C 0.665 176.738 176.094 -0.035 0.000 1.059 3 V CA 0.861 63.157 62.300 -0.008 0.000 1.138 3 V CB 0.503 32.315 31.823 -0.019 0.000 0.940 3 V HN 0.586 nan 8.190 nan 0.000 0.489 4 D N 2.610 122.985 120.400 -0.042 0.000 2.945 4 D HA -0.188 4.454 4.640 0.003 0.000 0.225 4 D C 0.928 177.177 176.300 -0.085 0.000 1.158 4 D CA 1.121 55.086 54.000 -0.058 0.000 0.805 4 D CB -0.817 39.945 40.800 -0.063 0.000 1.098 4 D HN 0.882 nan 8.370 nan 0.000 0.426 5 N N -0.095 118.569 118.700 -0.060 0.000 2.398 5 N HA 0.031 4.773 4.740 0.003 0.000 0.188 5 N C 0.382 175.876 175.510 -0.026 0.000 1.122 5 N CA 0.178 53.191 53.050 -0.061 0.000 0.866 5 N CB -0.001 38.502 38.487 0.026 0.000 0.970 5 N HN 0.389 nan 8.380 nan 0.000 0.462 6 L N 0.299 121.500 121.223 -0.036 0.000 2.325 6 L HA 0.572 4.914 4.340 0.003 0.000 0.278 6 L C 0.315 177.114 176.870 -0.120 0.000 1.023 6 L CA -0.819 53.991 54.840 -0.051 0.000 0.811 6 L CB 1.511 43.582 42.059 0.021 0.000 1.249 6 L HN -0.046 nan 8.230 nan 0.000 0.431 7 R N 0.979 121.246 120.500 -0.388 0.000 2.817 7 R HA 0.877 5.219 4.340 0.003 0.000 0.268 7 R C -0.632 175.092 176.300 -0.960 0.000 1.027 7 R CA -0.791 54.988 56.100 -0.534 0.000 0.928 7 R CB 2.199 32.240 30.300 -0.431 0.000 1.228 7 R HN 0.840 nan 8.270 nan 0.000 0.469 8 G N 0.528 108.994 108.800 -0.556 0.000 2.336 8 G HA2 0.142 4.103 3.960 0.003 0.000 0.300 8 G HA3 0.142 4.103 3.960 0.003 0.000 0.300 8 G C -1.778 173.029 174.900 -0.154 0.000 1.375 8 G CA -0.904 44.014 45.100 -0.303 0.000 0.885 8 G HN 0.237 nan 8.290 nan 0.000 0.599 9 K N 0.796 121.164 120.400 -0.052 0.000 2.244 9 K HA 0.567 4.889 4.320 0.003 0.000 0.260 9 K C 0.540 177.081 176.600 -0.097 0.000 0.951 9 K CA -0.427 55.828 56.287 -0.053 0.000 0.826 9 K CB 1.762 34.264 32.500 0.002 0.000 1.108 9 K HN 0.827 nan 8.250 nan 0.000 0.433 10 S N 0.784 116.430 115.700 -0.089 0.000 2.593 10 S HA 0.097 4.569 4.470 0.003 0.000 0.300 10 S C 1.209 175.794 174.600 -0.024 0.000 1.267 10 S CA 0.286 58.447 58.200 -0.064 0.000 1.065 10 S CB 0.219 63.411 63.200 -0.013 0.000 0.807 10 S HN 0.979 nan 8.310 nan 0.000 0.499 11 G N 2.727 111.524 108.800 -0.006 0.000 2.179 11 G HA2 -0.271 3.691 3.960 0.003 0.000 0.260 11 G HA3 -0.271 3.691 3.960 0.003 0.000 0.260 11 G C 0.367 175.290 174.900 0.038 0.000 0.977 11 G CA 0.480 45.594 45.100 0.024 0.000 0.641 11 G HN 0.771 nan 8.290 nan 0.000 0.533 12 Q N -0.189 119.634 119.800 0.039 0.000 2.139 12 Q HA 0.473 4.815 4.340 0.003 0.000 0.219 12 Q C 0.953 177.092 176.000 0.232 0.000 0.805 12 Q CA 0.165 56.050 55.803 0.137 0.000 1.024 12 Q CB 1.541 30.349 28.738 0.117 0.000 1.163 12 Q HN 1.695 nan 8.270 nan 0.000 0.485 13 G N 0.942 109.775 108.800 0.055 0.000 2.705 13 G HA2 -0.245 3.717 3.960 0.003 0.000 0.686 13 G HA3 -0.245 3.717 3.960 0.003 0.000 0.686 13 G C -1.257 173.591 174.900 -0.087 0.000 1.285 13 G CA -0.946 44.151 45.100 -0.006 0.000 0.800 13 G HN 0.156 nan 8.290 nan 0.000 0.611 14 Y N 0.404 120.647 120.300 -0.095 0.000 2.342 14 Y HA 0.658 5.209 4.550 0.003 0.000 0.334 14 Y C 0.772 176.593 175.900 -0.131 0.000 1.067 14 Y CA -0.124 57.887 58.100 -0.147 0.000 1.128 14 Y CB 1.548 39.928 38.460 -0.135 0.000 1.200 14 Y HN 0.781 nan 8.280 nan 0.000 0.464 15 Y N 0.175 120.509 120.300 0.058 0.000 2.570 15 Y HA 0.816 5.368 4.550 0.003 0.000 0.345 15 Y C -1.581 174.342 175.900 0.038 0.000 1.014 15 Y CA -1.832 56.270 58.100 0.003 0.000 1.063 15 Y CB 0.880 39.369 38.460 0.048 0.000 1.272 15 Y HN 0.413 nan 8.280 nan 0.000 0.477 16 V N 1.794 121.842 119.914 0.223 0.000 2.769 16 V HA 0.413 4.535 4.120 0.003 0.000 0.312 16 V C -0.743 175.464 176.094 0.189 0.000 1.061 16 V CA -0.839 61.551 62.300 0.151 0.000 0.931 16 V CB 1.773 33.618 31.823 0.037 0.000 1.010 16 V HN 0.990 nan 8.190 nan 0.000 0.433 17 E N 5.392 125.706 120.200 0.190 0.000 2.313 17 E HA 0.513 4.865 4.350 0.003 0.000 0.276 17 E C -0.802 175.840 176.600 0.070 0.000 1.031 17 E CA -0.260 56.230 56.400 0.151 0.000 0.857 17 E CB 0.960 30.769 29.700 0.181 0.000 1.040 17 E HN 0.699 nan 8.360 nan 0.000 0.408 18 M N 1.800 121.424 119.600 0.041 0.000 2.667 18 M HA 0.364 4.846 4.480 0.003 0.000 0.286 18 M C -0.827 175.483 176.300 0.016 0.000 1.270 18 M CA -0.936 54.364 55.300 0.001 0.000 0.826 18 M CB 2.552 35.129 32.600 -0.039 0.000 1.743 18 M HN 0.585 nan 8.290 nan 0.000 0.460 19 T N -0.416 114.145 114.554 0.012 0.000 2.893 19 T HA 0.818 5.169 4.350 0.003 0.000 0.293 19 T C -0.844 173.871 174.700 0.025 0.000 1.027 19 T CA -0.808 61.303 62.100 0.018 0.000 0.988 19 T CB 1.566 70.444 68.868 0.016 0.000 1.043 19 T HN 0.718 nan 8.240 nan 0.000 0.461 20 V N -1.192 118.727 119.914 0.009 0.000 2.789 20 V HA 1.002 5.124 4.120 0.003 0.000 0.311 20 V C 0.387 176.525 176.094 0.074 0.000 1.073 20 V CA 0.073 62.363 62.300 -0.017 0.000 0.921 20 V CB 0.700 32.362 31.823 -0.268 0.000 1.009 20 V HN 2.096 nan 8.190 nan 0.000 0.426 21 G N 2.898 111.775 108.800 0.128 0.000 2.746 21 G HA2 0.158 4.120 3.960 0.003 0.000 0.685 21 G HA3 0.158 4.120 3.960 0.003 0.000 0.685 21 G C -0.447 174.526 174.900 0.121 0.000 1.350 21 G CA -0.312 44.903 45.100 0.192 0.000 0.837 21 G HN 1.831 nan 8.290 nan 0.000 0.564 22 S N 2.538 118.306 115.700 0.113 0.000 2.756 22 S HA 0.687 5.159 4.470 0.003 0.000 0.303 22 S C -2.156 172.481 174.600 0.062 0.000 1.135 22 S CA -0.664 57.581 58.200 0.075 0.000 1.066 22 S CB 2.643 65.884 63.200 0.067 0.000 1.008 22 S HN 0.820 nan 8.310 nan 0.000 0.482 23 P HA 0.234 nan 4.420 nan 0.000 0.272 23 P C -2.769 174.560 177.300 0.048 0.000 1.223 23 P CA -1.521 61.602 63.100 0.038 0.000 0.784 23 P CB -0.518 31.196 31.700 0.023 0.000 0.923 24 P HA 0.017 nan 4.420 nan 0.000 0.261 24 P C -0.561 176.763 177.300 0.039 0.000 1.183 24 P CA 0.620 63.746 63.100 0.043 0.000 0.761 24 P CB 0.445 32.162 31.700 0.027 0.000 0.785 25 Q N 1.665 121.498 119.800 0.054 0.000 2.314 25 Q HA 0.281 4.622 4.340 0.003 0.000 0.259 25 Q C -0.088 175.929 176.000 0.029 0.000 0.951 25 Q CA -0.458 55.372 55.803 0.046 0.000 0.909 25 Q CB 1.234 30.029 28.738 0.094 0.000 1.236 25 Q HN 0.377 nan 8.270 nan 0.000 0.444 26 T N 4.035 118.599 114.554 0.016 0.000 2.794 26 T HA 0.450 4.802 4.350 0.003 0.000 0.296 26 T C -0.273 174.436 174.700 0.015 0.000 0.949 26 T CA -0.060 62.049 62.100 0.016 0.000 1.101 26 T CB 0.162 69.039 68.868 0.016 0.000 0.905 26 T HN 0.330 nan 8.240 nan 0.000 0.516 27 L N 3.376 124.613 121.223 0.022 0.000 2.434 27 L HA 0.485 4.827 4.340 0.003 0.000 0.260 27 L C -0.419 176.473 176.870 0.037 0.000 0.983 27 L CA -1.267 53.586 54.840 0.021 0.000 0.820 27 L CB 2.098 44.170 42.059 0.022 0.000 1.361 27 L HN 0.418 nan 8.230 nan 0.000 0.410 28 N N 2.847 121.551 118.700 0.007 0.000 2.434 28 N HA 0.473 5.215 4.740 0.003 0.000 0.272 28 N C -0.943 174.619 175.510 0.087 0.000 1.040 28 N CA -0.312 52.741 53.050 0.004 0.000 0.956 28 N CB 1.686 39.974 38.487 -0.332 0.000 1.108 28 N HN 0.311 nan 8.380 nan 0.000 0.481 29 I N 2.649 123.301 120.570 0.137 0.000 2.406 29 I HA 0.268 4.440 4.170 0.003 0.000 0.290 29 I C 0.310 176.449 176.117 0.036 0.000 0.999 29 I CA -0.882 60.484 61.300 0.110 0.000 1.124 29 I CB 1.404 39.463 38.000 0.098 0.000 1.289 29 I HN 0.299 nan 8.210 nan 0.000 0.441 30 L N 7.918 129.045 121.223 -0.159 0.000 2.455 30 L HA 0.198 4.540 4.340 0.003 0.000 0.272 30 L C 0.184 176.919 176.870 -0.225 0.000 1.174 30 L CA -0.185 54.432 54.840 -0.372 0.000 0.869 30 L CB 0.855 42.299 42.059 -1.025 0.000 1.130 30 L HN 0.474 nan 8.230 nan 0.000 0.474 31 V N 1.756 121.572 119.914 -0.164 0.000 2.389 31 V HA 0.390 4.512 4.120 0.003 0.000 0.264 31 V C -0.456 175.544 176.094 -0.157 0.000 1.049 31 V CA -0.492 61.710 62.300 -0.164 0.000 0.932 31 V CB 0.925 32.657 31.823 -0.151 0.000 1.011 31 V HN 0.822 nan 8.190 nan 0.000 0.475 32 D N 3.766 124.081 120.400 -0.141 0.000 2.454 32 D HA 0.359 5.001 4.640 0.003 0.000 0.247 32 D C 1.184 177.461 176.300 -0.040 0.000 1.129 32 D CA 0.176 54.127 54.000 -0.082 0.000 0.877 32 D CB 1.807 42.572 40.800 -0.058 0.000 1.082 32 D HN 0.783 nan 8.370 nan 0.000 0.537 33 T N -0.190 114.341 114.554 -0.038 0.000 3.148 33 T HA 0.123 4.475 4.350 0.003 0.000 0.253 33 T C 1.588 176.423 174.700 0.224 0.000 1.134 33 T CA 0.203 62.334 62.100 0.051 0.000 1.051 33 T CB 0.247 69.024 68.868 -0.152 0.000 0.959 33 T HN 0.297 nan 8.240 nan 0.000 0.525 34 G N 0.925 109.826 108.800 0.169 0.000 3.141 34 G HA2 0.421 4.383 3.960 0.003 0.000 0.218 34 G HA3 0.421 4.383 3.960 0.003 0.000 0.218 34 G C 0.342 175.376 174.900 0.223 0.000 1.170 34 G CA 0.129 45.374 45.100 0.242 0.000 0.769 34 G HN 0.773 nan 8.290 nan 0.000 0.546 35 S N -2.096 113.686 115.700 0.137 0.000 2.705 35 S HA 0.637 5.109 4.470 0.003 0.000 0.280 35 S C -0.072 174.555 174.600 0.044 0.000 1.174 35 S CA -0.303 57.955 58.200 0.098 0.000 0.823 35 S CB 1.769 65.149 63.200 0.300 0.000 1.162 35 S HN -0.072 nan 8.310 nan 0.000 0.487 36 S N 0.140 115.862 115.700 0.038 0.000 2.900 36 S HA 0.384 4.856 4.470 0.003 0.000 0.253 36 S C -0.586 174.090 174.600 0.128 0.000 1.029 36 S CA -0.452 57.778 58.200 0.050 0.000 1.096 36 S CB -0.384 62.815 63.200 -0.002 0.000 1.067 36 S HN 0.672 nan 8.310 nan 0.000 0.610 37 N N 1.305 120.120 118.700 0.192 0.000 2.399 37 N HA 0.457 5.199 4.740 0.003 0.000 0.295 37 N C -1.311 174.415 175.510 0.359 0.000 1.048 37 N CA -0.419 52.797 53.050 0.277 0.000 0.886 37 N CB 1.072 39.759 38.487 0.333 0.000 1.185 37 N HN 0.288 nan 8.380 nan 0.000 0.487 38 F N 2.092 122.126 119.950 0.139 0.000 2.391 38 F HA 0.682 5.211 4.527 0.003 0.000 0.359 38 F C -0.426 175.382 175.800 0.014 0.000 1.122 38 F CA -0.651 57.382 58.000 0.055 0.000 1.120 38 F CB 0.360 39.387 39.000 0.044 0.000 1.142 38 F HN 0.463 nan 8.300 nan 0.000 0.483 39 A N 5.598 128.298 122.820 -0.199 0.000 2.498 39 A HA 0.788 5.110 4.320 0.003 0.000 0.298 39 A C -1.460 175.842 177.584 -0.471 0.000 1.075 39 A CA -0.536 51.191 52.037 -0.516 0.000 0.714 39 A CB 1.842 20.311 19.000 -0.884 0.000 1.299 39 A HN 0.977 nan 8.150 nan 0.000 0.407 40 V N -1.018 118.633 119.914 -0.437 0.000 2.971 40 V HA 0.908 5.030 4.120 0.003 0.000 0.309 40 V C 0.313 176.385 176.094 -0.036 0.000 1.130 40 V CA -0.258 61.932 62.300 -0.183 0.000 0.964 40 V CB 1.280 32.943 31.823 -0.267 0.000 1.029 40 V HN 1.782 nan 8.190 nan 0.000 0.427 41 G N 1.526 110.404 108.800 0.129 0.000 2.313 41 G HA2 0.517 4.479 3.960 0.003 0.000 0.250 41 G HA3 0.517 4.479 3.960 0.003 0.000 0.250 41 G C 0.561 175.506 174.900 0.076 0.000 1.281 41 G CA 0.179 45.339 45.100 0.099 0.000 0.917 41 G HN 1.905 nan 8.290 nan 0.000 0.501 42 A N 1.627 124.442 122.820 -0.009 0.000 2.571 42 A HA 0.783 5.104 4.320 0.003 0.000 0.274 42 A C 0.843 178.257 177.584 -0.283 0.000 1.196 42 A CA 0.724 52.752 52.037 -0.016 0.000 0.957 42 A CB 0.152 19.144 19.000 -0.013 0.000 1.150 42 A HN 1.727 nan 8.150 nan 0.000 0.539 43 A N 0.477 122.957 122.820 -0.567 0.000 2.606 43 A HA 0.772 5.094 4.320 0.003 0.000 0.293 43 A C -3.189 173.809 177.584 -0.978 0.000 1.082 43 A CA -1.582 49.977 52.037 -0.797 0.000 0.685 43 A CB 0.936 19.744 19.000 -0.320 0.000 1.284 43 A HN 0.038 nan 8.150 nan 0.000 0.408 44 P HA 0.172 nan 4.420 nan 0.000 0.267 44 P C -0.974 176.238 177.300 -0.146 0.000 1.200 44 P CA 0.653 63.545 63.100 -0.348 0.000 0.772 44 P CB 0.418 32.050 31.700 -0.114 0.000 0.855 45 H N 2.150 121.112 119.070 -0.181 0.000 3.085 45 H HA 0.206 4.764 4.556 0.003 0.000 0.356 45 H C -2.207 173.032 175.328 -0.147 0.000 1.178 45 H CA -1.507 54.425 56.048 -0.193 0.000 1.214 45 H CB 2.018 31.608 29.762 -0.287 0.000 1.881 45 H HN 0.054 nan 8.280 nan 0.000 0.538 46 P HA -0.090 nan 4.420 nan 0.000 0.217 46 P C 0.962 178.406 177.300 0.241 0.000 1.148 46 P CA 1.498 64.485 63.100 -0.189 0.000 0.834 46 P CB -0.011 31.408 31.700 -0.469 0.000 0.783 47 F N -2.298 117.804 119.950 0.253 0.000 2.727 47 F HA 0.164 4.693 4.527 0.003 0.000 0.302 47 F C 0.903 176.578 175.800 -0.207 0.000 1.097 47 F CA -0.610 57.413 58.000 0.039 0.000 1.330 47 F CB 0.232 39.257 39.000 0.041 0.000 1.084 47 F HN -0.219 nan 8.300 nan 0.000 0.578 48 L N 0.338 121.570 121.223 0.014 0.000 2.275 48 L HA 0.231 4.573 4.340 0.003 0.000 0.288 48 L C 0.822 177.721 176.870 0.048 0.000 1.046 48 L CA -0.297 54.444 54.840 -0.166 0.000 0.805 48 L CB 1.134 43.039 42.059 -0.256 0.000 1.193 48 L HN 0.185 nan 8.230 nan 0.000 0.426 49 H N 3.054 122.085 119.070 -0.066 0.000 2.535 49 H HA 0.098 4.656 4.556 0.003 0.000 0.273 49 H C 0.172 175.470 175.328 -0.051 0.000 0.983 49 H CA -0.008 56.011 56.048 -0.048 0.000 1.238 49 H CB 0.464 30.185 29.762 -0.069 0.000 1.412 49 H HN 0.532 nan 8.280 nan 0.000 0.562 50 R N -0.446 120.094 120.500 0.066 0.000 2.728 50 R HA 0.340 4.681 4.340 0.003 0.000 0.274 50 R C -2.017 174.302 176.300 0.031 0.000 1.030 50 R CA -1.045 55.030 56.100 -0.041 0.000 0.876 50 R CB 1.440 31.703 30.300 -0.061 0.000 1.259 50 R HN 0.056 nan 8.270 nan 0.000 0.468 51 Y N -2.298 117.983 120.300 -0.033 0.000 2.677 51 Y HA 0.474 5.026 4.550 0.003 0.000 0.334 51 Y C -1.682 174.243 175.900 0.041 0.000 1.196 51 Y CA -1.712 56.374 58.100 -0.023 0.000 1.059 51 Y CB 0.486 38.909 38.460 -0.061 0.000 1.315 51 Y HN 0.613 nan 8.280 nan 0.000 0.455 52 Y N 2.981 123.365 120.300 0.140 0.000 2.544 52 Y HA 0.333 4.884 4.550 0.003 0.000 0.330 52 Y C -0.535 175.417 175.900 0.086 0.000 1.136 52 Y CA -0.509 57.610 58.100 0.031 0.000 1.417 52 Y CB 0.823 39.260 38.460 -0.039 0.000 1.229 52 Y HN 0.667 nan 8.280 nan 0.000 0.532 53 Q N 7.260 126.914 119.800 -0.244 0.000 2.456 53 Q HA 0.305 4.647 4.340 0.003 0.000 0.252 53 Q C 0.767 176.410 176.000 -0.595 0.000 1.042 53 Q CA -0.530 55.084 55.803 -0.314 0.000 0.766 53 Q CB 1.249 29.892 28.738 -0.159 0.000 1.196 53 Q HN 0.800 nan 8.270 nan 0.000 0.504 54 R N 1.129 121.096 120.500 -0.888 0.000 2.127 54 R HA -0.189 4.153 4.340 0.003 0.000 0.238 54 R C 2.019 178.056 176.300 -0.439 0.000 1.134 54 R CA 1.417 56.927 56.100 -0.984 0.000 0.975 54 R CB 0.126 29.613 30.300 -1.353 0.000 0.865 54 R HN 0.605 nan 8.270 nan 0.000 0.447 55 Q N 0.753 120.389 119.800 -0.273 0.000 2.364 55 Q HA -0.128 4.213 4.340 0.003 0.000 0.207 55 Q C 1.389 177.347 176.000 -0.070 0.000 0.970 55 Q CA 1.315 57.050 55.803 -0.112 0.000 0.888 55 Q CB -0.076 28.615 28.738 -0.079 0.000 0.951 55 Q HN 0.428 nan 8.270 nan 0.000 0.469 56 L N 0.837 122.001 121.223 -0.098 0.000 2.700 56 L HA 0.285 4.627 4.340 0.003 0.000 0.234 56 L C 0.569 177.436 176.870 -0.005 0.000 1.156 56 L CA -0.260 54.553 54.840 -0.046 0.000 0.946 56 L CB 0.503 42.529 42.059 -0.055 0.000 1.216 56 L HN -0.026 nan 8.230 nan 0.000 0.493 57 S N -0.651 115.057 115.700 0.014 0.000 2.596 57 S HA 0.220 4.692 4.470 0.003 0.000 0.318 57 S C 1.096 175.773 174.600 0.128 0.000 1.097 57 S CA -0.490 57.766 58.200 0.092 0.000 1.080 57 S CB 1.394 64.693 63.200 0.165 0.000 0.991 57 S HN 0.292 nan 8.310 nan 0.000 0.471 58 S N 2.955 118.713 115.700 0.097 0.000 2.481 58 S HA -0.084 4.388 4.470 0.003 0.000 0.231 58 S C 1.462 176.117 174.600 0.092 0.000 0.996 58 S CA 1.142 59.392 58.200 0.084 0.000 0.942 58 S CB -0.715 62.518 63.200 0.055 0.000 0.768 58 S HN 0.842 nan 8.310 nan 0.000 0.520 59 T N -2.254 112.371 114.554 0.119 0.000 3.065 59 T HA 0.182 4.534 4.350 0.003 0.000 0.252 59 T C 0.403 175.188 174.700 0.142 0.000 1.099 59 T CA -0.432 61.732 62.100 0.108 0.000 1.063 59 T CB -0.679 68.251 68.868 0.104 0.000 0.948 59 T HN 0.436 nan 8.240 nan 0.000 0.506 60 Y N 3.395 123.745 120.300 0.082 0.000 2.610 60 Y HA 0.359 4.911 4.550 0.003 0.000 0.332 60 Y C 0.103 176.043 175.900 0.067 0.000 1.201 60 Y CA -1.033 57.127 58.100 0.099 0.000 1.465 60 Y CB 0.333 38.844 38.460 0.085 0.000 1.283 60 Y HN 0.057 nan 8.280 nan 0.000 0.563 61 R N 4.659 124.666 120.500 -0.821 0.000 2.538 61 R HA 0.191 4.533 4.340 0.003 0.000 0.292 61 R C -1.576 174.187 176.300 -0.895 0.000 1.008 61 R CA -1.054 54.620 56.100 -0.711 0.000 0.896 61 R CB 1.365 31.507 30.300 -0.263 0.000 1.187 61 R HN 0.634 nan 8.270 nan 0.000 0.440 62 D N 2.793 122.769 120.400 -0.707 0.000 2.304 62 D HA 0.121 4.763 4.640 0.003 0.000 0.250 62 D C 0.536 176.778 176.300 -0.097 0.000 1.107 62 D CA -0.199 53.644 54.000 -0.262 0.000 0.885 62 D CB 1.320 42.093 40.800 -0.044 0.000 1.192 62 D HN 0.486 nan 8.370 nan 0.000 0.436 63 L N 3.085 124.308 121.223 0.001 0.000 2.607 63 L HA 0.239 4.581 4.340 0.003 0.000 0.228 63 L C 0.793 177.683 176.870 0.032 0.000 1.123 63 L CA -0.161 54.689 54.840 0.017 0.000 0.890 63 L CB -0.031 42.054 42.059 0.044 0.000 1.103 63 L HN 0.467 nan 8.230 nan 0.000 0.468 64 R N 1.023 121.550 120.500 0.046 0.000 3.333 64 R HA -0.184 4.158 4.340 0.003 0.000 0.256 64 R C -0.135 176.195 176.300 0.050 0.000 1.010 64 R CA 0.663 56.791 56.100 0.047 0.000 0.680 64 R CB -1.463 28.854 30.300 0.029 0.000 1.102 64 R HN 0.238 nan 8.270 nan 0.000 0.440 65 K N -0.202 120.237 120.400 0.065 0.000 2.550 65 K HA 0.421 4.743 4.320 0.003 0.000 0.252 65 K C -0.133 176.517 176.600 0.083 0.000 0.943 65 K CA -0.144 56.182 56.287 0.064 0.000 0.806 65 K CB 1.819 34.355 32.500 0.060 0.000 1.289 65 K HN 0.172 nan 8.250 nan 0.000 0.435 66 G N 1.270 110.116 108.800 0.077 0.000 2.476 66 G HA2 0.545 4.507 3.960 0.003 0.000 0.286 66 G HA3 0.545 4.507 3.960 0.003 0.000 0.286 66 G C -1.221 173.743 174.900 0.106 0.000 1.177 66 G CA -0.455 44.703 45.100 0.096 0.000 0.870 66 G HN 0.380 nan 8.290 nan 0.000 0.528 67 V N 0.909 120.909 119.914 0.143 0.000 2.932 67 V HA 0.719 4.840 4.120 0.003 0.000 0.307 67 V C -2.050 174.105 176.094 0.101 0.000 1.147 67 V CA -0.989 61.384 62.300 0.122 0.000 0.951 67 V CB 1.936 33.855 31.823 0.160 0.000 1.031 67 V HN 0.875 nan 8.190 nan 0.000 0.426 68 Y N 5.193 125.380 120.300 -0.188 0.000 2.391 68 Y HA 0.821 5.373 4.550 0.003 0.000 0.341 68 Y C -1.374 174.163 175.900 -0.605 0.000 0.965 68 Y CA -0.760 57.130 58.100 -0.349 0.000 1.067 68 Y CB 2.242 40.575 38.460 -0.212 0.000 1.199 68 Y HN 0.492 nan 8.280 nan 0.000 0.450 69 V N 8.720 127.576 119.914 -1.764 0.000 2.524 69 V HA 0.494 4.616 4.120 0.003 0.000 0.297 69 V C -2.608 172.417 176.094 -1.781 0.000 1.035 69 V CA -1.497 59.760 62.300 -1.738 0.000 0.867 69 V CB 1.981 32.696 31.823 -1.846 0.000 1.004 69 V HN 0.698 nan 8.190 nan 0.000 0.426 70 P HA 0.579 nan 4.420 nan 0.000 0.301 70 P C -1.761 175.121 177.300 -0.697 0.000 1.337 70 P CA -0.530 62.076 63.100 -0.824 0.000 0.889 70 P CB 1.857 33.300 31.700 -0.427 0.000 1.050 71 Y N -0.504 119.708 120.300 -0.147 0.000 2.675 71 Y HA 0.303 4.855 4.550 0.003 0.000 0.328 71 Y C 2.348 178.248 175.900 0.000 0.000 1.092 71 Y CA -0.370 57.708 58.100 -0.036 0.000 1.190 71 Y CB 0.152 38.638 38.460 0.044 0.000 1.350 71 Y HN 0.192 nan 8.280 nan 0.000 0.525 72 T N -0.084 114.591 114.554 0.203 0.000 2.699 72 T HA -0.170 4.182 4.350 0.003 0.000 0.268 72 T C -0.048 174.720 174.700 0.114 0.000 1.036 72 T CA 1.544 63.708 62.100 0.107 0.000 1.147 72 T CB -0.235 68.678 68.868 0.074 0.000 0.862 72 T HN 0.427 nan 8.240 nan 0.000 0.446 73 Q N -0.170 119.725 119.800 0.159 0.000 2.275 73 Q HA 0.525 4.867 4.340 0.003 0.000 0.266 73 Q C -0.268 175.864 176.000 0.220 0.000 1.002 73 Q CA -0.585 55.307 55.803 0.148 0.000 0.761 73 Q CB 2.431 31.234 28.738 0.107 0.000 1.255 73 Q HN 0.445 nan 8.270 nan 0.000 0.446 74 G N 2.355 111.291 108.800 0.226 0.000 2.663 74 G HA2 -0.089 3.873 3.960 0.003 0.000 0.686 74 G HA3 -0.089 3.873 3.960 0.003 0.000 0.686 74 G C -1.207 173.886 174.900 0.321 0.000 1.246 74 G CA -0.583 44.700 45.100 0.306 0.000 0.795 74 G HN 0.662 nan 8.290 nan 0.000 0.627 75 K N -0.623 119.923 120.400 0.243 0.000 2.607 75 K HA 0.774 5.096 4.320 0.003 0.000 0.287 75 K C -0.658 175.930 176.600 -0.019 0.000 0.996 75 K CA -1.037 55.225 56.287 -0.042 0.000 0.876 75 K CB 1.763 34.206 32.500 -0.095 0.000 1.496 75 K HN 1.652 nan 8.250 nan 0.000 0.415 76 W N 0.108 121.254 121.300 -0.258 0.000 3.074 76 W HA 0.592 5.254 4.660 0.003 0.000 0.332 76 W C -1.627 174.832 176.519 -0.100 0.000 1.253 76 W CA -0.658 56.563 57.345 -0.207 0.000 1.180 76 W CB 1.163 30.349 29.460 -0.457 0.000 1.445 76 W HN 0.662 nan 8.180 nan 0.000 0.573 77 E N 0.388 120.884 120.200 0.492 0.000 2.317 77 E HA 0.673 5.024 4.350 0.003 0.000 0.270 77 E C -0.352 176.523 176.600 0.459 0.000 0.885 77 E CA -0.695 55.958 56.400 0.422 0.000 0.760 77 E CB 2.850 32.709 29.700 0.264 0.000 1.227 77 E HN 0.717 nan 8.360 nan 0.000 0.434 78 G N 1.020 110.068 108.800 0.413 0.000 2.663 78 G HA2 0.381 4.343 3.960 0.003 0.000 0.299 78 G HA3 0.381 4.343 3.960 0.003 0.000 0.299 78 G C -1.580 173.435 174.900 0.192 0.000 1.372 78 G CA -0.613 44.635 45.100 0.247 0.000 0.781 78 G HN 0.374 nan 8.290 nan 0.000 0.491 79 E N -0.000 120.280 120.200 0.134 0.000 2.151 79 E HA 0.577 4.929 4.350 0.003 0.000 0.275 79 E C -0.308 176.382 176.600 0.151 0.000 0.936 79 E CA -0.601 55.879 56.400 0.132 0.000 0.777 79 E CB 1.110 30.878 29.700 0.114 0.000 1.108 79 E HN 0.410 nan 8.360 nan 0.000 0.401 80 L N 3.499 124.812 121.223 0.150 0.000 2.417 80 L HA 0.699 5.041 4.340 0.003 0.000 0.268 80 L C 0.827 177.801 176.870 0.172 0.000 1.158 80 L CA 0.338 55.268 54.840 0.151 0.000 0.819 80 L CB 0.945 43.080 42.059 0.126 0.000 1.112 80 L HN 0.786 nan 8.230 nan 0.000 0.458 81 G N 0.196 109.108 108.800 0.186 0.000 2.441 81 G HA2 0.517 4.478 3.960 0.003 0.000 0.294 81 G HA3 0.517 4.478 3.960 0.003 0.000 0.294 81 G C -1.255 173.751 174.900 0.177 0.000 1.393 81 G CA -0.135 45.081 45.100 0.193 0.000 0.796 81 G HN 0.602 nan 8.290 nan 0.000 0.494 82 T N -1.869 112.756 114.554 0.119 0.000 2.916 82 T HA 0.812 5.163 4.350 0.003 0.000 0.292 82 T C -1.345 173.465 174.700 0.184 0.000 1.055 82 T CA -0.617 61.564 62.100 0.134 0.000 1.009 82 T CB 2.907 71.818 68.868 0.071 0.000 1.118 82 T HN 0.728 nan 8.240 nan 0.000 0.497 83 D N -0.193 120.320 120.400 0.188 0.000 2.755 83 D HA 0.258 4.900 4.640 0.003 0.000 0.277 83 D C -1.040 175.355 176.300 0.158 0.000 1.261 83 D CA -0.644 53.478 54.000 0.204 0.000 0.759 83 D CB 1.577 42.559 40.800 0.305 0.000 1.279 83 D HN 0.693 nan 8.370 nan 0.000 0.420 84 L N 1.106 122.411 121.223 0.137 0.000 2.367 84 L HA 0.466 4.808 4.340 0.003 0.000 0.275 84 L C -0.087 176.856 176.870 0.121 0.000 1.129 84 L CA -0.448 54.459 54.840 0.112 0.000 0.839 84 L CB 0.938 43.047 42.059 0.084 0.000 1.133 84 L HN 0.090 nan 8.230 nan 0.000 0.453 85 V N 2.403 122.402 119.914 0.143 0.000 2.789 85 V HA 0.560 4.682 4.120 0.003 0.000 0.311 85 V C -0.235 175.935 176.094 0.125 0.000 1.073 85 V CA -0.405 61.989 62.300 0.157 0.000 0.921 85 V CB 2.181 34.169 31.823 0.276 0.000 1.009 85 V HN 0.860 nan 8.190 nan 0.000 0.426 86 S N 3.457 119.200 115.700 0.072 0.000 2.661 86 S HA 0.757 5.229 4.470 0.003 0.000 0.285 86 S C -0.925 173.684 174.600 0.015 0.000 1.138 86 S CA -0.591 57.638 58.200 0.048 0.000 0.855 86 S CB 2.022 65.237 63.200 0.024 0.000 1.136 86 S HN 0.556 nan 8.310 nan 0.000 0.484 87 I N 2.314 122.890 120.570 0.011 0.000 2.521 87 I HA 0.271 4.443 4.170 0.003 0.000 0.277 87 I C -2.160 173.944 176.117 -0.022 0.000 1.054 87 I CA -2.080 59.218 61.300 -0.004 0.000 1.117 87 I CB 1.923 39.931 38.000 0.013 0.000 1.217 87 I HN 0.373 nan 8.210 nan 0.000 0.469 88 P HA -0.206 nan 4.420 nan 0.000 0.217 88 P C 0.684 177.823 177.300 -0.268 0.000 1.162 88 P CA 1.616 64.598 63.100 -0.197 0.000 0.901 88 P CB 0.059 31.596 31.700 -0.272 0.000 0.793 89 H N -1.197 117.890 119.070 0.028 0.000 2.655 89 H HA 0.476 5.034 4.556 0.003 0.000 0.309 89 H C 1.049 176.396 175.328 0.031 0.000 1.180 89 H CA 0.225 56.290 56.048 0.029 0.000 1.087 89 H CB -0.356 29.425 29.762 0.031 0.000 1.494 89 H HN 0.139 nan 8.280 nan 0.000 0.515 90 G N 0.781 109.634 108.800 0.088 0.000 3.183 90 G HA2 0.285 4.247 3.960 0.003 0.000 0.247 90 G HA3 0.285 4.247 3.960 0.003 0.000 0.247 90 G C -2.690 172.243 174.900 0.056 0.000 1.211 90 G CA -1.178 43.969 45.100 0.079 0.000 0.835 90 G HN -0.076 nan 8.290 nan 0.000 0.604 91 P HA 0.138 nan 4.420 nan 0.000 0.271 91 P C -0.803 176.505 177.300 0.013 0.000 1.218 91 P CA -0.315 62.804 63.100 0.032 0.000 0.780 91 P CB 0.757 32.471 31.700 0.024 0.000 0.901 92 N N 1.676 120.380 118.700 0.006 0.000 3.050 92 N HA 0.184 4.926 4.740 0.003 0.000 0.289 92 N C 0.079 175.578 175.510 -0.018 0.000 1.209 92 N CA 0.135 53.182 53.050 -0.006 0.000 1.154 92 N CB -0.232 38.252 38.487 -0.004 0.000 1.444 92 N HN 0.268 nan 8.380 nan 0.000 0.529 93 V N -1.908 117.995 119.914 -0.019 0.000 3.181 93 V HA 0.697 4.819 4.120 0.003 0.000 0.308 93 V C -0.051 176.033 176.094 -0.017 0.000 1.214 93 V CA -0.764 61.516 62.300 -0.034 0.000 1.053 93 V CB 2.229 34.016 31.823 -0.059 0.000 1.069 93 V HN 0.088 nan 8.190 nan 0.000 0.441 94 T N 1.602 116.142 114.554 -0.024 0.000 2.928 94 T HA 0.740 5.092 4.350 0.003 0.000 0.296 94 T C -0.677 174.014 174.700 -0.014 0.000 1.000 94 T CA -0.331 61.769 62.100 0.000 0.000 0.989 94 T CB 1.443 70.315 68.868 0.006 0.000 1.005 94 T HN 1.559 nan 8.240 nan 0.000 0.442 95 V N 1.386 121.304 119.914 0.008 0.000 2.876 95 V HA 0.750 4.871 4.120 0.003 0.000 0.312 95 V C -0.416 175.699 176.094 0.035 0.000 1.085 95 V CA -1.510 60.776 62.300 -0.024 0.000 0.945 95 V CB 1.977 33.721 31.823 -0.132 0.000 1.017 95 V HN 0.835 nan 8.190 nan 0.000 0.428 96 R N 2.369 122.880 120.500 0.018 0.000 2.202 96 R HA 0.788 5.129 4.340 0.003 0.000 0.334 96 R C -0.233 176.108 176.300 0.068 0.000 1.036 96 R CA 0.405 56.539 56.100 0.057 0.000 0.878 96 R CB 0.793 31.115 30.300 0.036 0.000 1.067 96 R HN 1.255 nan 8.270 nan 0.000 0.457 97 A N 4.001 126.911 122.820 0.151 0.000 2.430 97 A HA 0.460 4.782 4.320 0.003 0.000 0.300 97 A C -1.054 176.672 177.584 0.237 0.000 1.124 97 A CA -1.082 51.076 52.037 0.202 0.000 0.766 97 A CB 1.282 20.507 19.000 0.375 0.000 1.328 97 A HN 0.765 nan 8.150 nan 0.000 0.424 98 N N 0.332 119.174 118.700 0.237 0.000 2.513 98 N HA 0.442 5.184 4.740 0.003 0.000 0.268 98 N C -0.909 174.750 175.510 0.249 0.000 1.180 98 N CA 0.557 53.733 53.050 0.210 0.000 0.948 98 N CB 0.667 39.261 38.487 0.179 0.000 1.083 98 N HN 0.511 nan 8.380 nan 0.000 0.455 99 I N 0.682 121.334 120.570 0.137 0.000 2.569 99 I HA 0.349 4.521 4.170 0.003 0.000 0.290 99 I C -0.437 175.673 176.117 -0.011 0.000 1.088 99 I CA -1.052 60.218 61.300 -0.050 0.000 1.047 99 I CB 2.025 39.929 38.000 -0.159 0.000 1.237 99 I HN 0.355 nan 8.210 nan 0.000 0.421 100 A N 4.740 127.495 122.820 -0.109 0.000 2.252 100 A HA 0.786 5.107 4.320 0.003 0.000 0.309 100 A C 0.143 177.624 177.584 -0.171 0.000 1.285 100 A CA -0.478 51.527 52.037 -0.054 0.000 0.900 100 A CB 0.717 19.721 19.000 0.006 0.000 1.157 100 A HN 0.810 nan 8.150 nan 0.000 0.536 101 A N 4.010 126.817 122.820 -0.022 0.000 2.343 101 A HA 0.521 4.843 4.320 0.003 0.000 0.305 101 A C 0.116 177.665 177.584 -0.059 0.000 1.308 101 A CA -0.291 51.741 52.037 -0.007 0.000 0.949 101 A CB -0.533 18.494 19.000 0.045 0.000 1.148 101 A HN 0.772 nan 8.150 nan 0.000 0.545 102 I N 3.527 124.003 120.570 -0.156 0.000 2.505 102 I HA 0.010 4.182 4.170 0.003 0.000 0.287 102 I C 1.622 177.748 176.117 0.016 0.000 1.104 102 I CA 0.399 61.630 61.300 -0.114 0.000 1.387 102 I CB 0.881 38.759 38.000 -0.204 0.000 1.404 102 I HN 0.845 nan 8.210 nan 0.000 0.528 103 T N 1.623 116.217 114.554 0.067 0.000 3.015 103 T HA 0.165 4.516 4.350 0.003 0.000 0.250 103 T C 0.334 175.088 174.700 0.090 0.000 1.057 103 T CA -0.144 61.984 62.100 0.046 0.000 1.066 103 T CB 0.108 69.001 68.868 0.042 0.000 0.959 103 T HN 0.700 nan 8.240 nan 0.000 0.488 104 E N 0.929 121.223 120.200 0.156 0.000 2.372 104 E HA 0.617 4.969 4.350 0.003 0.000 0.279 104 E C -1.340 175.409 176.600 0.248 0.000 0.946 104 E CA -1.136 55.374 56.400 0.184 0.000 0.769 104 E CB 2.020 31.801 29.700 0.135 0.000 1.230 104 E HN 0.242 nan 8.360 nan 0.000 0.442 105 S N 1.022 116.884 115.700 0.270 0.000 2.625 105 S HA 0.651 5.123 4.470 0.003 0.000 0.271 105 S C -1.616 173.135 174.600 0.251 0.000 1.161 105 S CA -0.933 57.428 58.200 0.269 0.000 0.820 105 S CB 2.053 65.403 63.200 0.250 0.000 1.137 105 S HN 0.572 nan 8.310 nan 0.000 0.470 106 D N 0.098 120.641 120.400 0.237 0.000 2.616 106 D HA 0.376 5.018 4.640 0.003 0.000 0.238 106 D C -0.870 175.568 176.300 0.231 0.000 1.354 106 D CA -0.339 53.788 54.000 0.210 0.000 0.970 106 D CB 0.835 41.734 40.800 0.165 0.000 1.369 106 D HN 0.746 nan 8.370 nan 0.000 0.585 107 K N 1.934 122.474 120.400 0.234 0.000 3.088 107 K HA -0.257 4.065 4.320 0.003 0.000 0.273 107 K C 0.318 177.073 176.600 0.258 0.000 1.111 107 K CA 0.624 57.049 56.287 0.230 0.000 0.803 107 K CB -1.245 31.366 32.500 0.185 0.000 1.226 107 K HN 0.414 nan 8.250 nan 0.000 0.485 108 F N 0.268 120.257 119.950 0.065 0.000 2.289 108 F HA 0.247 4.776 4.527 0.003 0.000 0.280 108 F C 0.689 176.460 175.800 -0.049 0.000 1.045 108 F CA 0.146 58.129 58.000 -0.028 0.000 1.236 108 F CB 0.230 39.118 39.000 -0.186 0.000 1.116 108 F HN -0.057 nan 8.300 nan 0.000 0.550 109 F N 2.048 121.949 119.950 -0.082 0.000 2.471 109 F HA 0.257 4.786 4.527 0.003 0.000 0.353 109 F C 0.153 175.838 175.800 -0.191 0.000 1.113 109 F CA -0.149 57.594 58.000 -0.429 0.000 1.262 109 F CB 0.266 38.992 39.000 -0.457 0.000 1.146 109 F HN -0.251 nan 8.300 nan 0.000 0.578 110 I N 2.585 122.954 120.570 -0.336 0.000 2.378 110 I HA 0.136 4.308 4.170 0.003 0.000 0.291 110 I C -0.214 175.587 176.117 -0.527 0.000 0.992 110 I CA -0.983 60.143 61.300 -0.290 0.000 1.154 110 I CB 1.473 39.330 38.000 -0.238 0.000 1.315 110 I HN 0.506 nan 8.210 nan 0.000 0.448 111 N N 4.654 122.812 118.700 -0.903 0.000 2.414 111 N HA 0.109 4.851 4.740 0.003 0.000 0.268 111 N C 0.924 176.103 175.510 -0.551 0.000 1.286 111 N CA 1.550 53.911 53.050 -1.150 0.000 0.896 111 N CB 0.456 38.048 38.487 -1.491 0.000 1.093 111 N HN 0.874 nan 8.380 nan 0.000 0.480 112 G N 1.922 110.459 108.800 -0.438 0.000 2.159 112 G HA2 -0.330 3.632 3.960 0.003 0.000 0.256 112 G HA3 -0.330 3.632 3.960 0.003 0.000 0.256 112 G C 1.026 175.773 174.900 -0.254 0.000 0.977 112 G CA 0.818 45.752 45.100 -0.277 0.000 0.652 112 G HN 0.885 nan 8.290 nan 0.000 0.531 113 S N -0.345 115.131 115.700 -0.373 0.000 2.428 113 S HA -0.017 4.454 4.470 0.003 0.000 0.230 113 S C 1.365 175.834 174.600 -0.218 0.000 1.014 113 S CA 1.495 59.523 58.200 -0.287 0.000 0.957 113 S CB -0.334 62.516 63.200 -0.583 0.000 0.784 113 S HN 1.522 nan 8.310 nan 0.000 0.499 114 N N 0.150 118.605 118.700 -0.408 0.000 2.948 114 N HA -0.124 4.617 4.740 0.003 0.000 0.239 114 N C -0.501 174.688 175.510 -0.535 0.000 0.954 114 N CA 0.892 53.708 53.050 -0.390 0.000 0.941 114 N CB -1.307 37.069 38.487 -0.184 0.000 1.101 114 N HN 0.864 nan 8.380 nan 0.000 0.579 115 W N 0.157 121.177 121.300 -0.466 0.000 2.627 115 W HA 0.629 5.291 4.660 0.003 0.000 0.339 115 W C -0.140 176.260 176.519 -0.198 0.000 1.058 115 W CA -0.551 56.547 57.345 -0.411 0.000 1.223 115 W CB 0.556 29.859 29.460 -0.261 0.000 1.389 115 W HN -0.088 nan 8.180 nan 0.000 0.541 116 E N 1.476 121.802 120.200 0.210 0.000 2.630 116 E HA 0.338 4.690 4.350 0.003 0.000 0.218 116 E C 0.539 177.375 176.600 0.393 0.000 0.977 116 E CA -0.023 56.466 56.400 0.148 0.000 1.038 116 E CB 1.435 31.125 29.700 -0.017 0.000 1.051 116 E HN 0.631 nan 8.360 nan 0.000 0.487 117 G N 0.119 109.215 108.800 0.493 0.000 2.645 117 G HA2 0.678 4.640 3.960 0.003 0.000 0.292 117 G HA3 0.678 4.640 3.960 0.003 0.000 0.292 117 G C -1.718 173.326 174.900 0.240 0.000 1.415 117 G CA -0.693 44.611 45.100 0.341 0.000 0.785 117 G HN 0.069 nan 8.290 nan 0.000 0.483 118 I N -0.403 120.279 120.570 0.187 0.000 2.619 118 I HA 0.627 4.799 4.170 0.003 0.000 0.292 118 I C -1.735 174.520 176.117 0.229 0.000 1.100 118 I CA -1.167 60.202 61.300 0.115 0.000 1.043 118 I CB 2.175 40.304 38.000 0.216 0.000 1.239 118 I HN 0.459 nan 8.210 nan 0.000 0.420 119 L N 7.875 129.144 121.223 0.077 0.000 2.301 119 L HA 0.648 4.990 4.340 0.003 0.000 0.278 119 L C -0.018 176.845 176.870 -0.011 0.000 1.022 119 L CA -0.087 54.751 54.840 -0.003 0.000 0.854 119 L CB 0.951 42.846 42.059 -0.273 0.000 1.226 119 L HN 0.633 nan 8.230 nan 0.000 0.429 120 G N 5.197 114.056 108.800 0.099 0.000 2.372 120 G HA2 0.358 4.319 3.960 0.003 0.000 0.286 120 G HA3 0.358 4.319 3.960 0.003 0.000 0.286 120 G C 0.492 175.406 174.900 0.024 0.000 1.153 120 G CA -0.374 44.778 45.100 0.086 0.000 0.985 120 G HN 0.749 nan 8.290 nan 0.000 0.429 121 L N 2.007 123.207 121.223 -0.038 0.000 2.592 121 L HA 0.233 4.574 4.340 0.003 0.000 0.227 121 L C 1.981 178.862 176.870 0.018 0.000 1.127 121 L CA -0.094 54.691 54.840 -0.092 0.000 0.884 121 L CB -0.130 41.712 42.059 -0.362 0.000 1.065 121 L HN 0.581 nan 8.230 nan 0.000 0.457 122 A N -0.810 121.990 122.820 -0.033 0.000 2.260 122 A HA 0.352 4.674 4.320 0.003 0.000 0.278 122 A C -0.591 176.761 177.584 -0.387 0.000 1.269 122 A CA -0.119 51.707 52.037 -0.352 0.000 0.824 122 A CB -0.017 18.836 19.000 -0.245 0.000 1.238 122 A HN 0.097 nan 8.150 nan 0.000 0.507 123 Y N -1.748 118.430 120.300 -0.203 0.000 2.316 123 Y HA 0.426 4.978 4.550 0.003 0.000 0.324 123 Y C 1.654 177.537 175.900 -0.028 0.000 1.267 123 Y CA 0.172 58.231 58.100 -0.069 0.000 1.311 123 Y CB 0.793 39.223 38.460 -0.049 0.000 1.267 123 Y HN 0.665 nan 8.280 nan 0.000 0.516 124 A N 0.671 123.604 122.820 0.189 0.000 1.986 124 A HA -0.272 4.050 4.320 0.003 0.000 0.220 124 A C 2.005 179.642 177.584 0.088 0.000 1.171 124 A CA 2.035 54.140 52.037 0.114 0.000 0.640 124 A CB -0.832 18.233 19.000 0.108 0.000 0.811 124 A HN 0.968 nan 8.150 nan 0.000 0.451 125 E N 0.101 120.369 120.200 0.113 0.000 2.171 125 E HA -0.193 4.159 4.350 0.003 0.000 0.197 125 E C 1.492 178.142 176.600 0.084 0.000 0.997 125 E CA 1.557 58.016 56.400 0.097 0.000 0.810 125 E CB -0.257 29.522 29.700 0.132 0.000 0.738 125 E HN 0.851 nan 8.360 nan 0.000 0.467 126 I N -2.773 117.814 120.570 0.028 0.000 3.941 126 I HA 0.424 4.595 4.170 0.003 0.000 0.335 126 I C 0.375 176.445 176.117 -0.078 0.000 1.402 126 I CA -0.627 60.633 61.300 -0.067 0.000 1.112 126 I CB 0.518 38.315 38.000 -0.338 0.000 1.043 126 I HN -0.088 nan 8.210 nan 0.000 0.395 127 A N 1.956 124.763 122.820 -0.021 0.000 2.371 127 A HA 0.644 4.966 4.320 0.003 0.000 0.257 127 A C 0.060 177.633 177.584 -0.018 0.000 1.089 127 A CA -0.399 51.634 52.037 -0.007 0.000 0.794 127 A CB 0.473 19.498 19.000 0.042 0.000 1.029 127 A HN 0.325 nan 8.150 nan 0.000 0.488 128 R N 1.738 122.212 120.500 -0.042 0.000 2.598 128 R HA 0.383 4.725 4.340 0.003 0.000 0.279 128 R C -2.205 174.097 176.300 0.003 0.000 0.984 128 R CA -2.375 53.692 56.100 -0.054 0.000 0.999 128 R CB 0.333 30.536 30.300 -0.162 0.000 1.114 128 R HN 0.402 nan 8.270 nan 0.000 0.493 129 P HA -0.101 nan 4.420 nan 0.000 0.217 129 P C -0.290 177.016 177.300 0.010 0.000 1.150 129 P CA 1.385 64.492 63.100 0.012 0.000 0.832 129 P CB 0.348 32.066 31.700 0.030 0.000 0.787 130 D N -2.574 117.838 120.400 0.019 0.000 2.677 130 D HA 0.026 4.668 4.640 0.003 0.000 0.298 130 D C -0.620 175.697 176.300 0.029 0.000 1.250 130 D CA -0.473 53.539 54.000 0.020 0.000 0.888 130 D CB 0.341 41.154 40.800 0.021 0.000 1.397 130 D HN -0.146 nan 8.370 nan 0.000 0.461 131 D N -0.979 119.439 120.400 0.030 0.000 2.371 131 D HA -0.107 4.535 4.640 0.003 0.000 0.234 131 D C 1.414 177.739 176.300 0.042 0.000 1.049 131 D CA 0.542 54.566 54.000 0.039 0.000 0.907 131 D CB -0.216 40.607 40.800 0.038 0.000 0.891 131 D HN 0.269 nan 8.370 nan 0.000 0.531 132 S N -0.724 114.999 115.700 0.038 0.000 2.528 132 S HA 0.020 4.492 4.470 0.003 0.000 0.219 132 S C 0.783 175.412 174.600 0.048 0.000 0.985 132 S CA -0.619 57.604 58.200 0.038 0.000 0.914 132 S CB -0.397 62.822 63.200 0.031 0.000 0.776 132 S HN 0.221 nan 8.310 nan 0.000 0.526 133 L N 3.477 124.734 121.223 0.056 0.000 2.334 133 L HA 0.362 4.704 4.340 0.003 0.000 0.286 133 L C 0.228 177.147 176.870 0.082 0.000 1.108 133 L CA -0.201 54.682 54.840 0.072 0.000 0.875 133 L CB -0.012 42.096 42.059 0.082 0.000 1.246 133 L HN 0.300 nan 8.230 nan 0.000 0.439 134 E N 6.244 126.489 120.200 0.075 0.000 2.585 134 E HA 0.022 4.374 4.350 0.003 0.000 0.252 134 E C -2.127 174.532 176.600 0.098 0.000 0.981 134 E CA -1.215 55.229 56.400 0.074 0.000 0.943 134 E CB 0.524 30.254 29.700 0.050 0.000 0.923 134 E HN 0.423 nan 8.360 nan 0.000 0.486 135 P HA -0.031 nan 4.420 nan 0.000 0.272 135 P C -0.033 177.344 177.300 0.129 0.000 1.230 135 P CA -0.244 62.938 63.100 0.137 0.000 0.788 135 P CB 0.380 32.146 31.700 0.111 0.000 0.949 136 F N 1.811 121.782 119.950 0.036 0.000 2.043 136 F HA -0.256 4.272 4.527 0.003 0.000 0.297 136 F C 2.023 177.791 175.800 -0.054 0.000 1.121 136 F CA 1.624 59.593 58.000 -0.051 0.000 1.199 136 F CB -0.881 37.975 39.000 -0.240 0.000 0.968 136 F HN 0.209 nan 8.300 nan 0.000 0.478 137 F N 1.451 121.302 119.950 -0.164 0.000 2.126 137 F HA -0.253 4.276 4.527 0.003 0.000 0.299 137 F C 2.433 178.104 175.800 -0.216 0.000 1.096 137 F CA 2.207 60.063 58.000 -0.240 0.000 1.255 137 F CB -0.690 38.254 39.000 -0.093 0.000 0.997 137 F HN 0.064 nan 8.300 nan 0.000 0.479 138 D N -0.700 119.701 120.400 0.002 0.000 2.104 138 D HA -0.167 4.475 4.640 0.003 0.000 0.194 138 D C 2.393 178.602 176.300 -0.152 0.000 0.994 138 D CA 1.767 55.760 54.000 -0.012 0.000 0.830 138 D CB -0.281 40.553 40.800 0.057 0.000 0.959 138 D HN 0.262 nan 8.370 nan 0.000 0.452 139 S N 0.885 116.451 115.700 -0.224 0.000 2.368 139 S HA -0.150 4.321 4.470 0.003 0.000 0.225 139 S C 1.951 176.330 174.600 -0.368 0.000 1.030 139 S CA 0.422 58.471 58.200 -0.252 0.000 0.999 139 S CB -0.302 62.751 63.200 -0.246 0.000 0.844 139 S HN 0.164 nan 8.310 nan 0.000 0.459 140 L N 1.987 122.829 121.223 -0.635 0.000 2.012 140 L HA -0.064 4.278 4.340 0.003 0.000 0.210 140 L C 2.180 178.783 176.870 -0.445 0.000 1.073 140 L CA 1.694 56.145 54.840 -0.649 0.000 0.748 140 L CB -0.722 40.757 42.059 -0.967 0.000 0.891 140 L HN 0.141 nan 8.230 nan 0.000 0.431 141 V N -0.270 119.370 119.914 -0.457 0.000 2.427 141 V HA -0.273 3.849 4.120 0.003 0.000 0.248 141 V C 2.623 178.642 176.094 -0.124 0.000 1.051 141 V CA 2.072 64.219 62.300 -0.256 0.000 1.048 141 V CB -0.704 31.023 31.823 -0.160 0.000 0.666 141 V HN 0.531 nan 8.190 nan 0.000 0.456 142 K N -0.303 120.024 120.400 -0.122 0.000 2.116 142 K HA -0.124 4.198 4.320 0.003 0.000 0.203 142 K C 2.114 178.680 176.600 -0.058 0.000 1.052 142 K CA 1.166 57.416 56.287 -0.062 0.000 0.952 142 K CB 0.017 32.487 32.500 -0.050 0.000 0.729 142 K HN 0.493 nan 8.250 nan 0.000 0.446 143 Q N 0.001 119.741 119.800 -0.100 0.000 2.398 143 Q HA 0.000 4.342 4.340 0.003 0.000 0.204 143 Q C 0.471 176.415 176.000 -0.093 0.000 0.932 143 Q CA 0.901 56.651 55.803 -0.088 0.000 0.916 143 Q CB 0.864 29.537 28.738 -0.108 0.000 1.024 143 Q HN 0.376 nan 8.270 nan 0.000 0.504 144 T N -4.313 110.181 114.554 -0.099 0.000 2.773 144 T HA 0.249 4.601 4.350 0.003 0.000 0.278 144 T C 0.197 174.923 174.700 0.044 0.000 1.011 144 T CA -0.753 61.284 62.100 -0.106 0.000 1.014 144 T CB 0.835 69.622 68.868 -0.136 0.000 1.293 144 T HN 0.113 nan 8.240 nan 0.000 0.554 145 H N -1.064 117.974 119.070 -0.053 0.000 2.539 145 H HA 0.369 4.927 4.556 0.003 0.000 0.269 145 H C 0.249 175.559 175.328 -0.029 0.000 0.980 145 H CA -0.555 55.473 56.048 -0.033 0.000 1.152 145 H CB 0.340 30.092 29.762 -0.017 0.000 1.407 145 H HN 0.184 nan 8.280 nan 0.000 0.564 146 V N 3.795 123.740 119.914 0.051 0.000 2.557 146 V HA -0.034 4.088 4.120 0.003 0.000 0.301 146 V C -1.798 174.315 176.094 0.032 0.000 1.026 146 V CA -1.076 61.233 62.300 0.015 0.000 1.137 146 V CB 0.399 32.172 31.823 -0.082 0.000 0.917 146 V HN 0.162 nan 8.190 nan 0.000 0.484 147 P HA 0.033 nan 4.420 nan 0.000 0.268 147 P C -0.024 177.386 177.300 0.183 0.000 1.208 147 P CA -0.204 62.961 63.100 0.108 0.000 0.777 147 P CB 0.302 32.067 31.700 0.108 0.000 0.875 148 N N 2.931 121.749 118.700 0.197 0.000 3.103 148 N HA 0.195 4.937 4.740 0.003 0.000 0.305 148 N C -0.784 174.939 175.510 0.355 0.000 1.232 148 N CA 0.098 53.346 53.050 0.330 0.000 1.190 148 N CB -1.298 37.332 38.487 0.238 0.000 1.461 148 N HN 0.324 nan 8.380 nan 0.000 0.538 149 L N -1.413 120.072 121.223 0.436 0.000 2.866 149 L HA 0.678 5.020 4.340 0.003 0.000 0.262 149 L C -1.708 175.337 176.870 0.291 0.000 0.986 149 L CA -1.229 53.738 54.840 0.211 0.000 0.925 149 L CB 0.989 43.094 42.059 0.077 0.000 1.484 149 L HN -0.015 nan 8.230 nan 0.000 0.414 150 F N -0.317 119.591 119.950 -0.070 0.000 2.686 150 F HA 0.952 5.481 4.527 0.003 0.000 0.311 150 F C -0.882 174.868 175.800 -0.083 0.000 1.128 150 F CA -0.263 57.695 58.000 -0.070 0.000 0.946 150 F CB 1.508 40.386 39.000 -0.204 0.000 1.336 150 F HN 0.756 nan 8.300 nan 0.000 0.457 151 S N 1.413 117.139 115.700 0.044 0.000 2.570 151 S HA 0.866 5.338 4.470 0.003 0.000 0.286 151 S C -1.591 173.020 174.600 0.019 0.000 1.099 151 S CA -0.848 57.247 58.200 -0.174 0.000 0.913 151 S CB 1.962 64.895 63.200 -0.444 0.000 1.085 151 S HN 0.868 nan 8.310 nan 0.000 0.480 152 L N 1.706 122.892 121.223 -0.061 0.000 2.381 152 L HA 0.570 4.912 4.340 0.003 0.000 0.274 152 L C -0.464 176.436 176.870 0.049 0.000 0.988 152 L CA -0.374 54.481 54.840 0.025 0.000 0.824 152 L CB 2.062 44.138 42.059 0.027 0.000 1.263 152 L HN 0.803 nan 8.230 nan 0.000 0.410 153 Q N 5.113 124.970 119.800 0.095 0.000 2.454 153 Q HA 0.458 4.800 4.340 0.003 0.000 0.255 153 Q C -1.709 174.232 176.000 -0.099 0.000 1.034 153 Q CA -0.528 55.331 55.803 0.095 0.000 0.736 153 Q CB 1.146 29.948 28.738 0.107 0.000 1.210 153 Q HN 0.629 nan 8.270 nan 0.000 0.500 154 L N 3.364 124.473 121.223 -0.190 0.000 2.264 154 L HA 0.491 4.833 4.340 0.003 0.000 0.289 154 L C -0.484 176.294 176.870 -0.153 0.000 1.044 154 L CA -0.790 53.803 54.840 -0.412 0.000 0.807 154 L CB 1.108 42.764 42.059 -0.671 0.000 1.192 154 L HN 0.626 nan 8.230 nan 0.000 0.425 155 c N 2.783 121.365 118.600 -0.030 0.000 2.341 155 c HA 0.622 5.194 4.570 0.003 0.000 0.338 155 c C 1.300 175.524 174.090 0.225 0.000 1.257 155 c CA -0.692 55.617 56.329 -0.033 0.000 1.883 155 c CB 0.822 43.167 42.510 -0.276 0.000 2.334 155 c HN 0.986 nan 8.230 nan 0.000 0.524 156 G N 1.597 110.563 108.800 0.277 0.000 2.468 156 G HA2 0.491 4.453 3.960 0.003 0.000 0.264 156 G HA3 0.491 4.453 3.960 0.003 0.000 0.264 156 G C 0.132 175.242 174.900 0.351 0.000 1.460 156 G CA 0.161 45.447 45.100 0.309 0.000 1.060 156 G HN 1.145 nan 8.290 nan 0.000 0.543 157 A N -2.336 120.601 122.820 0.195 0.000 2.322 157 A HA 0.608 4.930 4.320 0.003 0.000 0.269 157 A C 1.081 178.628 177.584 -0.062 0.000 1.094 157 A CA 0.747 52.840 52.037 0.094 0.000 0.807 157 A CB -0.006 19.017 19.000 0.039 0.000 1.047 157 A HN 2.539 nan 8.150 nan 0.000 0.487 158 G N -0.475 108.250 108.800 -0.125 0.000 2.452 158 G HA2 0.002 3.963 3.960 0.003 0.000 0.275 158 G HA3 0.002 3.963 3.960 0.003 0.000 0.275 158 G C -0.599 173.890 174.900 -0.684 0.000 1.131 158 G CA 0.158 45.048 45.100 -0.350 0.000 1.031 158 G HN 0.916 nan 8.290 nan 0.000 0.511 159 F N -0.282 119.667 119.950 -0.001 0.000 2.668 159 F HA 0.668 5.197 4.527 0.003 0.000 0.309 159 F C -1.016 174.782 175.800 -0.003 0.000 1.117 159 F CA -1.498 56.500 58.000 -0.002 0.000 0.951 159 F CB 0.863 39.867 39.000 0.007 0.000 1.323 159 F HN 0.187 nan 8.300 nan 0.000 0.451 169 S N -0.384 115.307 115.700 -0.015 0.000 2.666 169 S HA 0.481 4.953 4.470 0.003 0.000 0.239 169 S C 0.419 175.016 174.600 -0.005 0.000 1.031 169 S CA 0.624 58.818 58.200 -0.009 0.000 1.015 169 S CB -0.457 62.736 63.200 -0.011 0.000 0.981 169 S HN 2.213 nan 8.310 nan 0.000 0.547 170 V N -2.298 117.587 119.914 -0.048 0.000 3.130 170 V HA 1.028 5.150 4.120 0.003 0.000 0.310 170 V C -0.066 176.017 176.094 -0.018 0.000 1.158 170 V CA -0.166 62.123 62.300 -0.018 0.000 1.029 170 V CB 1.265 33.017 31.823 -0.118 0.000 1.057 170 V HN 0.397 nan 8.190 nan 0.000 0.436 171 G N -0.935 107.931 108.800 0.110 0.000 2.788 171 G HA2 0.994 4.955 3.960 0.003 0.000 0.293 171 G HA3 0.994 4.955 3.960 0.003 0.000 0.293 171 G C -0.390 174.611 174.900 0.169 0.000 1.392 171 G CA -0.234 44.925 45.100 0.099 0.000 0.810 171 G HN 1.927 nan 8.290 nan 0.000 0.508 172 G N -1.578 107.258 108.800 0.059 0.000 2.321 172 G HA2 0.571 4.532 3.960 0.003 0.000 0.296 172 G HA3 0.571 4.532 3.960 0.003 0.000 0.296 172 G C -1.384 173.497 174.900 -0.032 0.000 1.287 172 G CA 0.094 45.182 45.100 -0.020 0.000 0.846 172 G HN 1.233 nan 8.290 nan 0.000 0.508 173 S N -0.403 115.276 115.700 -0.034 0.000 2.536 173 S HA 0.688 5.160 4.470 0.003 0.000 0.287 173 S C -0.513 174.108 174.600 0.034 0.000 1.101 173 S CA -0.505 57.697 58.200 0.003 0.000 0.950 173 S CB 1.718 64.927 63.200 0.015 0.000 1.056 173 S HN 0.810 nan 8.310 nan 0.000 0.481 174 M N 4.468 124.094 119.600 0.043 0.000 2.006 174 M HA 0.463 4.945 4.480 0.003 0.000 0.314 174 M C -1.707 174.658 176.300 0.108 0.000 0.926 174 M CA -0.638 54.701 55.300 0.064 0.000 0.906 174 M CB 0.142 32.745 32.600 0.005 0.000 1.422 174 M HN 0.441 nan 8.290 nan 0.000 0.397 175 I N 6.411 127.076 120.570 0.158 0.000 2.322 175 I HA 0.249 4.420 4.170 0.003 0.000 0.292 175 I C -0.098 176.143 176.117 0.207 0.000 1.060 175 I CA -0.232 61.167 61.300 0.166 0.000 1.309 175 I CB 0.138 38.250 38.000 0.187 0.000 1.415 175 I HN 0.720 nan 8.210 nan 0.000 0.492 176 I N 5.513 126.201 120.570 0.197 0.000 2.325 176 I HA 0.369 4.541 4.170 0.003 0.000 0.291 176 I C 1.182 177.442 176.117 0.239 0.000 1.019 176 I CA 0.092 61.553 61.300 0.268 0.000 1.302 176 I CB 1.101 39.230 38.000 0.215 0.000 1.401 176 I HN 0.866 nan 8.210 nan 0.000 0.485 177 G N 3.958 112.944 108.800 0.310 0.000 2.176 177 G HA2 -0.073 3.889 3.960 0.003 0.000 0.232 177 G HA3 -0.073 3.889 3.960 0.003 0.000 0.232 177 G C 0.216 175.217 174.900 0.170 0.000 0.986 177 G CA -0.254 44.981 45.100 0.224 0.000 0.643 177 G HN 1.179 nan 8.290 nan 0.000 0.522 178 G N -1.213 107.684 108.800 0.162 0.000 2.427 178 G HA2 0.578 4.540 3.960 0.003 0.000 0.306 178 G HA3 0.578 4.540 3.960 0.003 0.000 0.306 178 G C -1.620 173.338 174.900 0.096 0.000 1.280 178 G CA -0.342 44.828 45.100 0.116 0.000 0.837 178 G HN 0.785 nan 8.290 nan 0.000 0.482 179 I N 1.163 121.780 120.570 0.078 0.000 2.436 179 I HA 0.314 4.485 4.170 0.003 0.000 0.289 179 I C -1.284 174.854 176.117 0.035 0.000 1.010 179 I CA -0.642 60.700 61.300 0.070 0.000 1.098 179 I CB 2.154 40.124 38.000 -0.049 0.000 1.266 179 I HN 0.356 nan 8.210 nan 0.000 0.434 180 D N 5.758 126.229 120.400 0.118 0.000 2.359 180 D HA 0.156 4.798 4.640 0.003 0.000 0.230 180 D C 1.029 177.293 176.300 -0.060 0.000 1.118 180 D CA -0.172 53.844 54.000 0.027 0.000 0.844 180 D CB 0.788 41.600 40.800 0.021 0.000 1.059 180 D HN 0.511 nan 8.370 nan 0.000 0.493 181 H N 1.731 120.841 119.070 0.066 0.000 2.518 181 H HA -0.098 4.460 4.556 0.003 0.000 0.289 181 H C 1.766 176.896 175.328 -0.330 0.000 1.051 181 H CA 1.145 57.133 56.048 -0.100 0.000 1.280 181 H CB 0.324 30.026 29.762 -0.100 0.000 1.380 181 H HN 0.398 nan 8.280 nan 0.000 0.566 182 S N 0.536 116.167 115.700 -0.115 0.000 2.561 182 S HA 0.021 4.493 4.470 0.003 0.000 0.225 182 S C 1.828 176.302 174.600 -0.210 0.000 0.977 182 S CA 0.086 58.194 58.200 -0.154 0.000 0.926 182 S CB -0.406 62.742 63.200 -0.087 0.000 0.769 182 S HN 0.288 nan 8.310 nan 0.000 0.533 183 L N 0.438 121.487 121.223 -0.291 0.000 2.591 183 L HA 0.320 4.662 4.340 0.003 0.000 0.228 183 L C 0.359 177.048 176.870 -0.301 0.000 1.133 183 L CA -0.185 54.430 54.840 -0.375 0.000 0.880 183 L CB -0.430 41.238 42.059 -0.651 0.000 1.033 183 L HN 0.587 nan 8.230 nan 0.000 0.450 184 Y N -2.273 117.825 120.300 -0.336 0.000 2.625 184 Y HA 0.679 5.231 4.550 0.003 0.000 0.338 184 Y C -0.367 175.479 175.900 -0.089 0.000 1.123 184 Y CA -1.490 56.500 58.100 -0.184 0.000 1.046 184 Y CB 0.980 39.384 38.460 -0.093 0.000 1.299 184 Y HN -0.091 nan 8.280 nan 0.000 0.464 185 T N -0.946 113.635 114.554 0.045 0.000 2.930 185 T HA 0.803 5.155 4.350 0.003 0.000 0.290 185 T C 0.385 175.161 174.700 0.126 0.000 1.052 185 T CA -0.273 61.806 62.100 -0.034 0.000 1.017 185 T CB 1.100 69.930 68.868 -0.062 0.000 1.137 185 T HN 2.314 nan 8.240 nan 0.000 0.511 186 G N 1.390 110.235 108.800 0.076 0.000 2.598 186 G HA2 -0.048 3.914 3.960 0.003 0.000 0.244 186 G HA3 -0.048 3.914 3.960 0.003 0.000 0.244 186 G C -0.231 174.797 174.900 0.213 0.000 1.302 186 G CA -0.245 44.934 45.100 0.131 0.000 0.903 186 G HN 1.284 nan 8.290 nan 0.000 0.575 187 S N -0.651 115.164 115.700 0.193 0.000 2.608 187 S HA 0.685 5.156 4.470 0.003 0.000 0.291 187 S C 0.290 174.894 174.600 0.005 0.000 1.146 187 S CA -0.587 57.670 58.200 0.095 0.000 1.043 187 S CB 1.590 64.752 63.200 -0.063 0.000 1.037 187 S HN 0.650 nan 8.310 nan 0.000 0.520 188 L N 2.043 123.150 121.223 -0.192 0.000 2.276 188 L HA 0.384 4.726 4.340 0.003 0.000 0.286 188 L C -1.213 175.282 176.870 -0.625 0.000 1.061 188 L CA -0.264 54.319 54.840 -0.428 0.000 0.807 188 L CB 0.555 42.294 42.059 -0.532 0.000 1.177 188 L HN 0.652 nan 8.230 nan 0.000 0.429 189 W N 2.916 123.779 121.300 -0.729 0.000 2.529 189 W HA 0.449 5.110 4.660 0.003 0.000 0.321 189 W C -0.677 175.241 176.519 -1.001 0.000 1.047 189 W CA -0.248 56.554 57.345 -0.905 0.000 1.216 189 W CB 1.054 29.616 29.460 -1.497 0.000 1.357 189 W HN 0.211 nan 8.180 nan 0.000 0.489 190 Y N 1.425 121.619 120.300 -0.177 0.000 2.387 190 Y HA 0.573 5.125 4.550 0.003 0.000 0.336 190 Y C 0.569 176.695 175.900 0.377 0.000 1.067 190 Y CA -0.774 57.358 58.100 0.053 0.000 1.114 190 Y CB 2.139 40.590 38.460 -0.015 0.000 1.208 190 Y HN 0.171 nan 8.280 nan 0.000 0.458 191 T N 4.929 119.808 114.554 0.541 0.000 2.876 191 T HA 0.478 4.830 4.350 0.003 0.000 0.289 191 T C -2.934 171.930 174.700 0.275 0.000 1.014 191 T CA -2.573 59.781 62.100 0.423 0.000 0.986 191 T CB 1.219 70.287 68.868 0.333 0.000 1.021 191 T HN 0.313 nan 8.240 nan 0.000 0.458 192 P HA 0.305 nan 4.420 nan 0.000 0.275 192 P C -0.508 176.890 177.300 0.162 0.000 1.228 192 P CA -0.306 62.889 63.100 0.159 0.000 0.786 192 P CB 0.666 32.441 31.700 0.124 0.000 0.927 193 I N 3.682 124.350 120.570 0.164 0.000 2.308 193 I HA 0.149 4.321 4.170 0.003 0.000 0.293 193 I C 2.192 178.404 176.117 0.157 0.000 1.078 193 I CA -0.223 61.198 61.300 0.201 0.000 1.292 193 I CB 0.490 38.638 38.000 0.247 0.000 1.423 193 I HN 0.441 nan 8.210 nan 0.000 0.493 194 R N 5.694 126.298 120.500 0.173 0.000 2.091 194 R HA -0.066 4.276 4.340 0.003 0.000 0.238 194 R C 0.823 177.193 176.300 0.116 0.000 1.136 194 R CA 1.465 57.652 56.100 0.144 0.000 0.959 194 R CB 0.258 30.662 30.300 0.175 0.000 0.856 194 R HN 0.606 nan 8.270 nan 0.000 0.437 195 R N -0.105 120.499 120.500 0.172 0.000 2.604 195 R HA 0.102 4.444 4.340 0.003 0.000 0.270 195 R C -1.626 174.762 176.300 0.148 0.000 1.052 195 R CA -0.506 55.648 56.100 0.090 0.000 0.902 195 R CB 1.539 31.835 30.300 -0.007 0.000 1.233 195 R HN 0.052 nan 8.270 nan 0.000 0.455 196 E N 4.856 124.977 120.200 -0.133 0.000 1.856 196 E HA 0.098 4.449 4.350 0.003 0.000 0.263 196 E C -0.237 176.280 176.600 -0.139 0.000 1.137 196 E CA -0.084 55.972 56.400 -0.572 0.000 1.007 196 E CB 0.236 29.266 29.700 -1.117 0.000 1.117 196 E HN 0.518 nan 8.360 nan 0.000 0.438 197 W N 1.606 122.838 121.300 -0.114 0.000 4.565 197 W HA 0.189 4.851 4.660 0.003 0.000 0.169 197 W C -0.378 176.127 176.519 -0.023 0.000 3.393 197 W CA -0.245 57.083 57.345 -0.028 0.000 1.387 197 W CB -0.381 29.063 29.460 -0.027 0.000 1.999 197 W HN 0.058 nan 8.180 nan 0.000 0.487 198 Y N 0.600 120.590 120.300 -0.517 0.000 2.340 198 Y HA 0.342 4.894 4.550 0.003 0.000 0.327 198 Y C -0.183 175.611 175.900 -0.176 0.000 1.321 198 Y CA -0.408 57.424 58.100 -0.448 0.000 1.433 198 Y CB 0.295 38.316 38.460 -0.733 0.000 1.373 198 Y HN -0.154 nan 8.280 nan 0.000 0.538 199 Y N 1.122 121.592 120.300 0.284 0.000 2.632 199 Y HA 0.106 4.658 4.550 0.003 0.000 0.336 199 Y C 0.340 176.371 175.900 0.219 0.000 1.237 199 Y CA -0.319 57.973 58.100 0.320 0.000 1.595 199 Y CB -0.188 38.491 38.460 0.366 0.000 1.508 199 Y HN 0.410 nan 8.280 nan 0.000 0.480 200 E N 2.862 123.241 120.200 0.299 0.000 2.289 200 E HA 0.458 4.810 4.350 0.003 0.000 0.278 200 E C -0.785 175.956 176.600 0.235 0.000 1.032 200 E CA -0.576 55.971 56.400 0.245 0.000 0.854 200 E CB 0.860 30.776 29.700 0.361 0.000 1.046 200 E HN 0.404 nan 8.360 nan 0.000 0.409 201 V N 1.628 121.647 119.914 0.175 0.000 3.158 201 V HA 0.598 4.720 4.120 0.003 0.000 0.311 201 V C -0.678 175.480 176.094 0.105 0.000 1.181 201 V CA -1.076 61.308 62.300 0.140 0.000 1.054 201 V CB 1.821 33.715 31.823 0.117 0.000 1.085 201 V HN 0.546 nan 8.190 nan 0.000 0.446 202 I N 2.057 122.670 120.570 0.072 0.000 2.389 202 I HA 0.493 4.665 4.170 0.003 0.000 0.288 202 I C -0.341 175.778 176.117 0.003 0.000 0.999 202 I CA -0.528 60.809 61.300 0.061 0.000 1.129 202 I CB 1.432 39.476 38.000 0.073 0.000 1.288 202 I HN 0.585 nan 8.210 nan 0.000 0.444 203 I N 6.654 127.234 120.570 0.016 0.000 2.342 203 I HA 0.124 4.296 4.170 0.003 0.000 0.291 203 I C 1.254 177.394 176.117 0.039 0.000 1.010 203 I CA -0.227 61.046 61.300 -0.045 0.000 1.308 203 I CB 1.565 39.523 38.000 -0.071 0.000 1.400 203 I HN 0.475 nan 8.210 nan 0.000 0.488 204 V N 2.891 122.793 119.914 -0.020 0.000 3.644 204 V HA 0.380 4.502 4.120 0.003 0.000 0.267 204 V C 0.585 176.684 176.094 0.009 0.000 1.277 204 V CA 0.106 62.423 62.300 0.028 0.000 1.096 204 V CB -0.223 31.590 31.823 -0.016 0.000 0.828 204 V HN 0.878 nan 8.190 nan 0.000 0.446 205 R N -0.548 119.880 120.500 -0.119 0.000 2.687 205 R HA 0.659 5.001 4.340 0.003 0.000 0.265 205 R C -2.519 173.573 176.300 -0.346 0.000 1.048 205 R CA -0.383 55.571 56.100 -0.243 0.000 0.884 205 R CB 2.548 32.506 30.300 -0.571 0.000 1.258 205 R HN 0.030 nan 8.270 nan 0.000 0.469 206 V N 2.664 122.342 119.914 -0.394 0.000 2.623 206 V HA 0.450 4.572 4.120 0.003 0.000 0.304 206 V C -0.928 175.093 176.094 -0.122 0.000 1.054 206 V CA -0.732 61.376 62.300 -0.320 0.000 0.882 206 V CB 1.946 33.410 31.823 -0.599 0.000 1.002 206 V HN 0.768 nan 8.190 nan 0.000 0.424 207 E N 4.558 124.746 120.200 -0.020 0.000 2.266 207 E HA 0.659 5.011 4.350 0.003 0.000 0.268 207 E C -1.349 175.256 176.600 0.007 0.000 0.879 207 E CA -0.773 55.632 56.400 0.009 0.000 0.762 207 E CB 3.229 32.971 29.700 0.070 0.000 1.199 207 E HN 0.520 nan 8.360 nan 0.000 0.422 208 I N 2.842 123.421 120.570 0.014 0.000 2.411 208 I HA 0.193 4.365 4.170 0.003 0.000 0.284 208 I C -0.350 175.797 176.117 0.050 0.000 1.012 208 I CA -0.618 60.701 61.300 0.032 0.000 1.119 208 I CB 1.099 39.111 38.000 0.020 0.000 1.261 208 I HN 0.528 nan 8.210 nan 0.000 0.448 209 N N 4.957 123.699 118.700 0.070 0.000 2.740 209 N HA -0.190 4.552 4.740 0.003 0.000 0.248 209 N C 0.871 176.414 175.510 0.055 0.000 1.062 209 N CA 1.416 54.509 53.050 0.072 0.000 0.704 209 N CB -0.806 37.726 38.487 0.075 0.000 0.968 209 N HN 1.135 nan 8.380 nan 0.000 0.547 210 G N -1.183 107.649 108.800 0.053 0.000 2.179 210 G HA2 -0.361 3.601 3.960 0.003 0.000 0.260 210 G HA3 -0.361 3.601 3.960 0.003 0.000 0.260 210 G C -0.117 174.803 174.900 0.034 0.000 0.977 210 G CA 0.730 45.861 45.100 0.051 0.000 0.641 210 G HN 0.745 nan 8.290 nan 0.000 0.533 211 Q N 0.663 120.478 119.800 0.024 0.000 2.293 211 Q HA 0.499 4.840 4.340 0.003 0.000 0.261 211 Q C -0.821 175.178 176.000 -0.002 0.000 0.960 211 Q CA -0.854 54.955 55.803 0.010 0.000 0.882 211 Q CB 1.049 29.793 28.738 0.010 0.000 1.275 211 Q HN 0.149 nan 8.270 nan 0.000 0.445 212 D N 4.014 124.404 120.400 -0.017 0.000 2.417 212 D HA -0.021 4.620 4.640 0.003 0.000 0.250 212 D C 0.963 177.265 176.300 0.003 0.000 1.166 212 D CA 0.005 53.989 54.000 -0.027 0.000 0.881 212 D CB 1.062 41.835 40.800 -0.045 0.000 1.164 212 D HN 0.665 nan 8.370 nan 0.000 0.467 213 L N 3.563 124.804 121.223 0.029 0.000 2.265 213 L HA -0.141 4.201 4.340 0.003 0.000 0.215 213 L C 1.320 178.225 176.870 0.059 0.000 1.117 213 L CA 1.359 56.235 54.840 0.062 0.000 0.782 213 L CB -0.740 41.401 42.059 0.137 0.000 0.914 213 L HN 0.700 nan 8.230 nan 0.000 0.441 214 K N -0.957 119.479 120.400 0.061 0.000 3.129 214 K HA -0.216 4.106 4.320 0.003 0.000 0.273 214 K C 0.228 176.820 176.600 -0.013 0.000 1.123 214 K CA 0.511 56.809 56.287 0.018 0.000 0.800 214 K CB -1.473 31.024 32.500 -0.006 0.000 1.238 214 K HN 0.316 nan 8.250 nan 0.000 0.492 215 M N 0.541 120.129 119.600 -0.019 0.000 2.368 215 M HA 0.135 4.617 4.480 0.003 0.000 0.311 215 M C 0.515 176.641 176.300 -0.290 0.000 1.168 215 M CA -0.662 54.534 55.300 -0.173 0.000 1.044 215 M CB 0.654 33.100 32.600 -0.257 0.000 1.506 215 M HN 0.009 nan 8.290 nan 0.000 0.475 216 D N 1.330 121.569 120.400 -0.270 0.000 2.472 216 D HA -0.029 4.613 4.640 0.003 0.000 0.248 216 D C 1.130 177.188 176.300 -0.403 0.000 1.174 216 D CA -0.138 53.720 54.000 -0.236 0.000 0.883 216 D CB 0.899 41.594 40.800 -0.176 0.000 1.149 216 D HN 0.846 nan 8.370 nan 0.000 0.488 217 c N 4.125 122.546 118.600 -0.298 0.000 2.403 217 c HA -0.091 4.481 4.570 0.003 0.000 0.282 217 c C 2.163 176.135 174.090 -0.197 0.000 1.297 217 c CA 0.196 56.349 56.329 -0.294 0.000 1.785 217 c CB -0.675 41.862 42.510 0.044 0.000 1.963 217 c HN 0.643 nan 8.230 nan 0.000 0.507 218 K N 0.731 121.061 120.400 -0.116 0.000 2.209 218 K HA -0.115 4.207 4.320 0.003 0.000 0.204 218 K C 2.203 178.784 176.600 -0.032 0.000 1.048 218 K CA 1.534 57.822 56.287 0.002 0.000 0.940 218 K CB -0.162 32.372 32.500 0.056 0.000 0.729 218 K HN 0.598 nan 8.250 nan 0.000 0.451 219 E N 0.050 120.130 120.200 -0.201 0.000 2.153 219 E HA -0.182 4.170 4.350 0.003 0.000 0.194 219 E C 1.844 178.427 176.600 -0.028 0.000 0.988 219 E CA 1.237 57.532 56.400 -0.175 0.000 0.811 219 E CB -0.264 29.267 29.700 -0.282 0.000 0.746 219 E HN 0.538 nan 8.360 nan 0.000 0.466 220 Y N 1.030 121.348 120.300 0.030 0.000 2.274 220 Y HA -0.101 4.451 4.550 0.003 0.000 0.290 220 Y C 1.524 177.444 175.900 0.034 0.000 1.145 220 Y CA 0.556 58.670 58.100 0.023 0.000 1.203 220 Y CB 0.107 38.567 38.460 -0.001 0.000 0.984 220 Y HN 0.029 nan 8.280 nan 0.000 0.533 221 N N -0.756 118.062 118.700 0.196 0.000 2.328 221 N HA -0.036 4.706 4.740 0.003 0.000 0.247 221 N C -0.809 174.766 175.510 0.109 0.000 1.165 221 N CA -0.155 52.981 53.050 0.144 0.000 0.873 221 N CB -0.004 38.581 38.487 0.164 0.000 1.125 221 N HN 0.184 nan 8.380 nan 0.000 0.513 222 Y N 3.242 123.481 120.300 -0.100 0.000 2.754 222 Y HA -0.036 4.516 4.550 0.003 0.000 0.349 222 Y C 1.118 176.814 175.900 -0.339 0.000 1.179 222 Y CA 0.386 58.291 58.100 -0.325 0.000 1.538 222 Y CB -0.416 37.881 38.460 -0.271 0.000 1.200 222 Y HN 0.264 nan 8.280 nan 0.000 0.522 223 D N 2.423 122.402 120.400 -0.701 0.000 3.188 223 D HA -0.196 4.446 4.640 0.003 0.000 0.235 223 D C -0.811 175.506 176.300 0.029 0.000 0.891 223 D CA 1.574 55.318 54.000 -0.427 0.000 2.051 223 D CB -1.026 39.479 40.800 -0.490 0.000 1.262 223 D HN 0.681 nan 8.370 nan 0.000 0.592 224 K N -0.554 119.832 120.400 -0.025 0.000 2.809 224 K HA 0.639 4.961 4.320 0.003 0.000 0.293 224 K C -1.716 174.880 176.600 -0.006 0.000 1.061 224 K CA -0.792 55.536 56.287 0.069 0.000 0.837 224 K CB 1.261 33.817 32.500 0.093 0.000 1.524 224 K HN 0.041 nan 8.250 nan 0.000 0.370 225 S N 0.778 116.493 115.700 0.025 0.000 2.594 225 S HA 0.642 5.114 4.470 0.003 0.000 0.296 225 S C -0.694 173.909 174.600 0.004 0.000 1.124 225 S CA -0.845 57.358 58.200 0.005 0.000 1.011 225 S CB 0.569 63.795 63.200 0.043 0.000 1.016 225 S HN 0.564 nan 8.310 nan 0.000 0.485 226 I N -0.352 120.199 120.570 -0.031 0.000 3.042 226 I HA 0.816 4.988 4.170 0.003 0.000 0.310 226 I C -1.274 174.900 176.117 0.095 0.000 1.117 226 I CA -1.243 60.070 61.300 0.022 0.000 1.003 226 I CB 1.875 39.810 38.000 -0.109 0.000 1.228 226 I HN 0.251 nan 8.210 nan 0.000 0.443 227 V N 2.563 122.598 119.914 0.202 0.000 2.347 227 V HA 0.397 4.519 4.120 0.003 0.000 0.280 227 V C -1.006 175.239 176.094 0.251 0.000 1.021 227 V CA 0.043 62.477 62.300 0.224 0.000 0.847 227 V CB 0.932 32.898 31.823 0.238 0.000 0.990 227 V HN 0.749 nan 8.190 nan 0.000 0.444 228 D N 2.817 123.319 120.400 0.170 0.000 2.473 228 D HA 0.257 4.899 4.640 0.003 0.000 0.253 228 D C 1.063 177.420 176.300 0.095 0.000 1.233 228 D CA -0.108 53.975 54.000 0.139 0.000 0.908 228 D CB 2.005 42.869 40.800 0.106 0.000 1.170 228 D HN 0.460 nan 8.370 nan 0.000 0.558 229 S N 1.480 117.217 115.700 0.063 0.000 2.474 229 S HA 0.006 4.478 4.470 0.003 0.000 0.235 229 S C 1.747 176.362 174.600 0.024 0.000 0.997 229 S CA 0.565 58.777 58.200 0.020 0.000 0.949 229 S CB 0.074 63.240 63.200 -0.056 0.000 0.766 229 S HN 0.418 nan 8.310 nan 0.000 0.517 230 G N 0.260 109.065 108.800 0.009 0.000 3.141 230 G HA2 0.325 4.287 3.960 0.003 0.000 0.218 230 G HA3 0.325 4.287 3.960 0.003 0.000 0.218 230 G C -0.019 174.881 174.900 -0.000 0.000 1.170 230 G CA -0.125 44.959 45.100 -0.027 0.000 0.769 230 G HN 0.457 nan 8.290 nan 0.000 0.546 231 T N -0.011 114.564 114.554 0.036 0.000 2.812 231 T HA 0.361 4.712 4.350 0.003 0.000 0.282 231 T C 1.252 175.986 174.700 0.056 0.000 0.990 231 T CA -0.377 61.747 62.100 0.039 0.000 0.960 231 T CB 1.998 70.888 68.868 0.037 0.000 0.948 231 T HN -0.029 nan 8.240 nan 0.000 0.438 232 T N 3.309 117.894 114.554 0.052 0.000 2.668 232 T HA -0.027 4.325 4.350 0.003 0.000 0.262 232 T C 1.163 175.895 174.700 0.053 0.000 1.045 232 T CA 1.006 63.144 62.100 0.064 0.000 1.152 232 T CB -0.109 68.791 68.868 0.053 0.000 0.864 232 T HN 0.438 nan 8.240 nan 0.000 0.419 233 N N 1.021 119.735 118.700 0.024 0.000 2.347 233 N HA 0.258 5.000 4.740 0.003 0.000 0.253 233 N C -0.623 174.888 175.510 0.001 0.000 1.274 233 N CA -0.445 52.604 53.050 -0.002 0.000 0.941 233 N CB 0.206 38.669 38.487 -0.040 0.000 1.200 233 N HN 0.163 nan 8.380 nan 0.000 0.514 234 L N 1.355 122.566 121.223 -0.021 0.000 2.260 234 L HA 0.323 4.665 4.340 0.003 0.000 0.289 234 L C -0.390 176.463 176.870 -0.029 0.000 1.057 234 L CA -0.400 54.432 54.840 -0.012 0.000 0.811 234 L CB 0.124 42.170 42.059 -0.022 0.000 1.184 234 L HN 0.343 nan 8.230 nan 0.000 0.429 235 R N 6.084 126.570 120.500 -0.023 0.000 2.393 235 R HA 0.648 4.990 4.340 0.003 0.000 0.310 235 R C -1.191 175.101 176.300 -0.013 0.000 0.968 235 R CA -0.671 55.404 56.100 -0.041 0.000 0.867 235 R CB 1.813 32.080 30.300 -0.056 0.000 1.124 235 R HN 0.581 nan 8.270 nan 0.000 0.450 236 L N 3.839 125.071 121.223 0.015 0.000 2.362 236 L HA 0.510 4.852 4.340 0.003 0.000 0.271 236 L C -2.340 174.576 176.870 0.076 0.000 1.002 236 L CA -2.748 52.138 54.840 0.077 0.000 0.818 236 L CB 2.271 44.435 42.059 0.175 0.000 1.298 236 L HN 0.267 nan 8.230 nan 0.000 0.420 237 P HA -0.026 nan 4.420 nan 0.000 0.266 237 P C 0.287 177.676 177.300 0.148 0.000 1.193 237 P CA -0.025 63.133 63.100 0.097 0.000 0.770 237 P CB 0.683 32.471 31.700 0.147 0.000 0.836 238 K N 3.469 123.945 120.400 0.127 0.000 2.052 238 K HA -0.295 4.027 4.320 0.003 0.000 0.215 238 K C 1.790 178.504 176.600 0.190 0.000 1.053 238 K CA 2.122 58.507 56.287 0.164 0.000 0.934 238 K CB -0.193 32.377 32.500 0.116 0.000 0.717 238 K HN 0.245 nan 8.250 nan 0.000 0.450 239 K N 0.008 120.482 120.400 0.123 0.000 2.057 239 K HA -0.121 4.201 4.320 0.003 0.000 0.207 239 K C 1.862 178.514 176.600 0.087 0.000 1.049 239 K CA 1.518 57.848 56.287 0.072 0.000 0.931 239 K CB 0.108 32.610 32.500 0.003 0.000 0.714 239 K HN 0.055 nan 8.250 nan 0.000 0.440 240 V N 0.809 120.802 119.914 0.131 0.000 2.453 240 V HA -0.189 3.933 4.120 0.003 0.000 0.247 240 V C 1.955 178.142 176.094 0.154 0.000 1.048 240 V CA 1.520 63.915 62.300 0.158 0.000 1.049 240 V CB -0.619 31.340 31.823 0.226 0.000 0.672 240 V HN 0.307 nan 8.190 nan 0.000 0.457 241 F N 1.757 121.738 119.950 0.051 0.000 2.095 241 F HA -0.199 4.330 4.527 0.003 0.000 0.298 241 F C 2.362 178.186 175.800 0.040 0.000 1.104 241 F CA 2.152 60.181 58.000 0.049 0.000 1.232 241 F CB -0.314 38.718 39.000 0.054 0.000 0.987 241 F HN 0.233 nan 8.300 nan 0.000 0.475 242 E N 0.296 120.479 120.200 -0.028 0.000 2.077 242 E HA -0.198 4.154 4.350 0.003 0.000 0.193 242 E C 2.393 178.883 176.600 -0.184 0.000 0.989 242 E CA 1.113 57.418 56.400 -0.158 0.000 0.800 242 E CB -0.524 29.175 29.700 -0.000 0.000 0.746 242 E HN 0.504 nan 8.360 nan 0.000 0.452 243 A N 1.577 124.343 122.820 -0.090 0.000 1.902 243 A HA -0.084 4.238 4.320 0.003 0.000 0.217 243 A C 2.404 179.921 177.584 -0.110 0.000 1.181 243 A CA 1.632 53.623 52.037 -0.076 0.000 0.623 243 A CB -0.609 18.383 19.000 -0.013 0.000 0.818 243 A HN 0.287 nan 8.150 nan 0.000 0.443 244 A N -0.545 122.204 122.820 -0.118 0.000 1.877 244 A HA 0.005 4.327 4.320 0.003 0.000 0.216 244 A C 2.222 179.685 177.584 -0.202 0.000 1.186 244 A CA 1.756 53.720 52.037 -0.122 0.000 0.620 244 A CB -0.967 17.985 19.000 -0.080 0.000 0.822 244 A HN 0.386 nan 8.150 nan 0.000 0.443 245 V N 0.374 120.063 119.914 -0.376 0.000 2.343 245 V HA -0.285 3.836 4.120 0.003 0.000 0.247 245 V C 2.543 178.340 176.094 -0.494 0.000 1.051 245 V CA 2.404 64.402 62.300 -0.503 0.000 1.036 245 V CB -0.675 30.703 31.823 -0.741 0.000 0.654 245 V HN 0.690 nan 8.190 nan 0.000 0.451 246 K N -0.011 120.175 120.400 -0.357 0.000 2.063 246 K HA -0.189 4.133 4.320 0.003 0.000 0.208 246 K C 2.297 178.776 176.600 -0.203 0.000 1.048 246 K CA 1.940 58.064 56.287 -0.271 0.000 0.928 246 K CB -0.170 32.223 32.500 -0.179 0.000 0.713 246 K HN 0.462 nan 8.250 nan 0.000 0.442 247 S N 0.762 116.373 115.700 -0.149 0.000 2.387 247 S HA -0.012 4.460 4.470 0.003 0.000 0.226 247 S C 1.845 176.415 174.600 -0.049 0.000 1.026 247 S CA 0.943 59.096 58.200 -0.078 0.000 0.972 247 S CB -0.115 63.059 63.200 -0.043 0.000 0.814 247 S HN 0.275 nan 8.310 nan 0.000 0.477 248 I N 1.321 121.847 120.570 -0.073 0.000 2.315 248 I HA -0.168 4.004 4.170 0.003 0.000 0.248 248 I C 2.348 178.481 176.117 0.026 0.000 1.117 248 I CA 1.071 62.408 61.300 0.061 0.000 1.404 248 I CB -0.233 37.854 38.000 0.144 0.000 1.071 248 I HN 0.206 nan 8.210 nan 0.000 0.419 249 K N 1.080 121.301 120.400 -0.299 0.000 2.002 249 K HA -0.129 4.193 4.320 0.003 0.000 0.209 249 K C 2.340 178.931 176.600 -0.014 0.000 1.048 249 K CA 1.547 57.676 56.287 -0.263 0.000 0.930 249 K CB -0.317 31.872 32.500 -0.518 0.000 0.714 249 K HN 0.264 nan 8.250 nan 0.000 0.438 250 A N 1.563 124.348 122.820 -0.059 0.000 1.917 250 A HA -0.201 4.121 4.320 0.003 0.000 0.219 250 A C 2.355 179.951 177.584 0.019 0.000 1.182 250 A CA 2.132 54.160 52.037 -0.016 0.000 0.633 250 A CB -0.800 18.180 19.000 -0.034 0.000 0.819 250 A HN 0.384 nan 8.150 nan 0.000 0.448 251 A N -0.227 122.615 122.820 0.037 0.000 2.015 251 A HA 0.019 4.341 4.320 0.003 0.000 0.219 251 A C 2.111 179.710 177.584 0.026 0.000 1.163 251 A CA 1.968 54.032 52.037 0.045 0.000 0.646 251 A CB -0.560 18.491 19.000 0.086 0.000 0.806 251 A HN 1.097 nan 8.150 nan 0.000 0.448 252 S N -0.521 115.222 115.700 0.072 0.000 2.602 252 S HA 0.110 4.582 4.470 0.003 0.000 0.240 252 S C 1.270 175.970 174.600 0.167 0.000 0.992 252 S CA 0.557 58.783 58.200 0.043 0.000 0.971 252 S CB -0.352 62.880 63.200 0.052 0.000 0.855 252 S HN 0.689 nan 8.310 nan 0.000 0.481 253 S N 1.990 117.758 115.700 0.113 0.000 2.465 253 S HA -0.197 4.275 4.470 0.003 0.000 0.241 253 S C 1.986 176.615 174.600 0.047 0.000 1.000 253 S CA 1.455 59.716 58.200 0.102 0.000 0.964 253 S CB -1.498 61.732 63.200 0.050 0.000 0.763 253 S HN 0.795 nan 8.310 nan 0.000 0.512 254 T N 0.284 114.842 114.554 0.007 0.000 2.652 254 T HA -0.070 4.282 4.350 0.003 0.000 0.267 254 T C 0.708 175.374 174.700 -0.056 0.000 1.039 254 T CA 0.950 63.031 62.100 -0.032 0.000 1.153 254 T CB -0.569 68.264 68.868 -0.058 0.000 0.863 254 T HN 0.579 nan 8.240 nan 0.000 0.428 255 E N 0.784 120.929 120.200 -0.091 0.000 2.248 255 E HA 0.510 4.861 4.350 0.003 0.000 0.272 255 E C -0.673 175.702 176.600 -0.375 0.000 1.008 255 E CA -0.685 55.581 56.400 -0.222 0.000 0.856 255 E CB 1.367 30.919 29.700 -0.246 0.000 1.120 255 E HN 0.320 nan 8.360 nan 0.000 0.397 256 K N 1.376 121.493 120.400 -0.472 0.000 2.208 256 K HA 0.527 4.849 4.320 0.003 0.000 0.247 256 K C -1.169 175.036 176.600 -0.659 0.000 0.953 256 K CA -0.624 55.446 56.287 -0.362 0.000 0.837 256 K CB 1.053 33.497 32.500 -0.094 0.000 1.131 256 K HN 0.261 nan 8.250 nan 0.000 0.431 257 F N 1.183 121.162 119.950 0.048 0.000 2.576 257 F HA 0.352 4.881 4.527 0.003 0.000 0.313 257 F C -2.056 173.753 175.800 0.014 0.000 1.078 257 F CA -2.751 55.168 58.000 -0.134 0.000 0.921 257 F CB 0.668 39.370 39.000 -0.496 0.000 1.232 257 F HN 0.340 nan 8.300 nan 0.000 0.459 258 P HA -0.033 nan 4.420 nan 0.000 0.265 258 P C 0.428 177.886 177.300 0.263 0.000 1.193 258 P CA 0.202 63.402 63.100 0.166 0.000 0.765 258 P CB 1.151 32.911 31.700 0.100 0.000 0.823 259 D N 3.281 123.848 120.400 0.278 0.000 2.172 259 D HA -0.164 4.478 4.640 0.003 0.000 0.196 259 D C 1.978 178.452 176.300 0.291 0.000 0.999 259 D CA 2.001 56.211 54.000 0.350 0.000 0.856 259 D CB -0.502 40.447 40.800 0.247 0.000 0.934 259 D HN 0.600 nan 8.370 nan 0.000 0.453 260 G N -0.321 108.601 108.800 0.204 0.000 2.479 260 G HA2 -0.290 3.672 3.960 0.003 0.000 0.220 260 G HA3 -0.290 3.672 3.960 0.003 0.000 0.220 260 G C 1.450 176.440 174.900 0.149 0.000 1.115 260 G CA 0.581 45.778 45.100 0.161 0.000 0.757 260 G HN 0.347 nan 8.290 nan 0.000 0.560 261 F N 0.455 120.389 119.950 -0.026 0.000 2.102 261 F HA -0.027 4.501 4.527 0.003 0.000 0.298 261 F C 2.124 177.788 175.800 -0.227 0.000 1.105 261 F CA 1.080 58.964 58.000 -0.193 0.000 1.239 261 F CB -0.365 38.387 39.000 -0.413 0.000 0.991 261 F HN 0.236 nan 8.300 nan 0.000 0.474 262 W N 0.378 121.570 121.300 -0.179 0.000 2.611 262 W HA 0.029 4.691 4.660 0.003 0.000 0.251 262 W C 1.497 178.051 176.519 0.058 0.000 1.265 262 W CA 0.281 57.415 57.345 -0.351 0.000 1.295 262 W CB -0.339 28.989 29.460 -0.219 0.000 1.129 262 W HN 0.010 nan 8.180 nan 0.000 0.630 263 L N 0.026 121.394 121.223 0.242 0.000 2.640 263 L HA 0.353 4.695 4.340 0.003 0.000 0.230 263 L C 1.908 178.867 176.870 0.149 0.000 1.123 263 L CA 0.536 55.522 54.840 0.243 0.000 0.900 263 L CB -0.486 41.683 42.059 0.184 0.000 1.146 263 L HN 0.198 nan 8.230 nan 0.000 0.484 264 G N 0.380 109.232 108.800 0.087 0.000 2.184 264 G HA2 -0.319 3.643 3.960 0.003 0.000 0.264 264 G HA3 -0.319 3.643 3.960 0.003 0.000 0.264 264 G C 0.815 175.742 174.900 0.045 0.000 0.975 264 G CA 0.728 45.853 45.100 0.042 0.000 0.642 264 G HN 0.486 nan 8.290 nan 0.000 0.536 265 E N -0.218 120.019 120.200 0.062 0.000 2.112 265 E HA 0.055 4.407 4.350 0.003 0.000 0.190 265 E C 1.212 177.858 176.600 0.077 0.000 0.979 265 E CA 0.795 57.236 56.400 0.069 0.000 0.814 265 E CB 0.074 29.821 29.700 0.078 0.000 0.762 265 E HN 0.686 nan 8.360 nan 0.000 0.460 266 Q N 0.764 120.626 119.800 0.103 0.000 2.365 266 Q HA 0.446 4.787 4.340 0.003 0.000 0.269 266 Q C -0.646 175.490 176.000 0.227 0.000 1.061 266 Q CA -0.583 55.298 55.803 0.130 0.000 0.816 266 Q CB 2.349 31.164 28.738 0.127 0.000 1.325 266 Q HN 0.084 nan 8.270 nan 0.000 0.446 267 L N -1.101 120.223 121.223 0.169 0.000 2.416 267 L HA 0.888 5.230 4.340 0.003 0.000 0.263 267 L C -0.468 176.432 176.870 0.051 0.000 1.065 267 L CA -1.013 53.952 54.840 0.207 0.000 0.798 267 L CB 0.828 42.948 42.059 0.103 0.000 1.267 267 L HN 0.381 nan 8.230 nan 0.000 0.467 268 V N -0.314 119.558 119.914 -0.070 0.000 2.876 268 V HA 0.689 4.811 4.120 0.003 0.000 0.312 268 V C -0.692 175.146 176.094 -0.428 0.000 1.085 268 V CA -0.316 61.743 62.300 -0.401 0.000 0.945 268 V CB 1.889 33.273 31.823 -0.731 0.000 1.017 268 V HN 1.090 nan 8.190 nan 0.000 0.428 269 c N 4.258 122.479 118.600 -0.632 0.000 3.044 269 c HA 0.836 5.408 4.570 0.003 0.000 0.315 269 c C -1.151 172.526 174.090 -0.689 0.000 1.320 269 c CA -0.889 55.172 56.329 -0.446 0.000 1.582 269 c CB 1.905 44.279 42.510 -0.228 0.000 2.039 269 c HN 0.916 nan 8.230 nan 0.000 0.466 270 W N -0.228 121.081 121.300 0.016 0.000 3.066 270 W HA 0.337 4.999 4.660 0.004 0.000 0.330 270 W C -1.083 175.430 176.519 -0.010 0.000 1.253 270 W CA -0.513 56.825 57.345 -0.012 0.000 1.187 270 W CB 0.814 30.256 29.460 -0.030 0.000 1.434 270 W HN 0.664 nan 8.180 nan 0.000 0.572 271 Q N 1.158 121.092 119.800 0.224 0.000 2.337 271 Q HA 0.330 4.672 4.340 0.003 0.000 0.270 271 Q C 0.500 176.566 176.000 0.111 0.000 1.002 271 Q CA 0.055 55.928 55.803 0.118 0.000 0.888 271 Q CB 0.895 29.681 28.738 0.080 0.000 1.222 271 Q HN 0.393 nan 8.270 nan 0.000 0.400 272 A N 2.389 125.256 122.820 0.079 0.000 2.522 272 A HA 0.196 4.518 4.320 0.003 0.000 0.275 272 A C 1.227 178.852 177.584 0.069 0.000 1.058 272 A CA 0.981 53.062 52.037 0.073 0.000 0.880 272 A CB -1.259 17.768 19.000 0.045 0.000 0.946 272 A HN 1.057 nan 8.150 nan 0.000 0.526 273 G N 1.788 110.640 108.800 0.087 0.000 2.141 273 G HA2 -0.162 3.800 3.960 0.003 0.000 0.231 273 G HA3 -0.162 3.800 3.960 0.003 0.000 0.231 273 G C 0.644 175.556 174.900 0.022 0.000 0.984 273 G CA 0.895 46.036 45.100 0.068 0.000 0.660 273 G HN 2.128 nan 8.290 nan 0.000 0.525 274 T N -2.168 112.385 114.554 -0.002 0.000 3.132 274 T HA 0.413 4.765 4.350 0.003 0.000 0.274 274 T C 0.738 175.260 174.700 -0.296 0.000 1.011 274 T CA 0.782 62.833 62.100 -0.082 0.000 0.899 274 T CB 0.468 69.330 68.868 -0.010 0.000 1.089 274 T HN 0.325 nan 8.240 nan 0.000 0.543 275 T N 6.178 120.499 114.554 -0.388 0.000 2.793 275 T HA 0.196 4.548 4.350 0.003 0.000 0.289 275 T C -2.106 171.980 174.700 -1.024 0.000 0.956 275 T CA -0.718 60.824 62.100 -0.931 0.000 1.177 275 T CB 0.757 68.887 68.868 -1.230 0.000 0.897 275 T HN 0.244 nan 8.240 nan 0.000 0.533 276 P HA 0.054 nan 4.420 nan 0.000 0.231 276 P C 0.332 177.439 177.300 -0.322 0.000 1.756 276 P CA -0.233 62.508 63.100 -0.598 0.000 0.990 276 P CB -0.329 30.992 31.700 -0.630 0.000 1.973 277 W N 2.174 123.408 121.300 -0.110 0.000 2.325 277 W HA -0.292 4.370 4.660 0.002 0.000 0.299 277 W C 2.190 178.743 176.519 0.057 0.000 1.215 277 W CA 1.280 58.641 57.345 0.028 0.000 1.244 277 W CB -1.271 28.184 29.460 -0.009 0.000 1.140 277 W HN 0.305 nan 8.180 nan 0.000 0.523 278 N N 1.694 120.513 118.700 0.199 0.000 2.205 278 N HA -0.231 4.511 4.740 0.003 0.000 0.186 278 N C 1.447 176.973 175.510 0.027 0.000 1.015 278 N CA 2.102 55.207 53.050 0.091 0.000 0.862 278 N CB -1.135 37.350 38.487 -0.004 0.000 0.986 278 N HN 0.394 nan 8.380 nan 0.000 0.429 279 I N -4.411 116.106 120.570 -0.090 0.000 3.428 279 I HA 0.230 4.402 4.170 0.003 0.000 0.286 279 I C -0.516 175.472 176.117 -0.214 0.000 1.287 279 I CA -0.156 61.024 61.300 -0.199 0.000 1.396 279 I CB -0.269 37.525 38.000 -0.343 0.000 1.062 279 I HN -0.144 nan 8.210 nan 0.000 0.471 280 F N 4.386 124.446 119.950 0.184 0.000 2.410 280 F HA 0.537 5.066 4.527 0.003 0.000 0.349 280 F C -2.032 173.927 175.800 0.266 0.000 1.117 280 F CA -3.063 55.104 58.000 0.279 0.000 1.104 280 F CB 0.631 39.815 39.000 0.307 0.000 1.122 280 F HN -0.124 nan 8.300 nan 0.000 0.483 281 P HA 0.171 nan 4.420 nan 0.000 0.274 281 P C -0.690 176.833 177.300 0.371 0.000 1.231 281 P CA -0.226 63.068 63.100 0.324 0.000 0.790 281 P CB 1.568 33.411 31.700 0.239 0.000 0.951 282 V N 0.444 120.505 119.914 0.245 0.000 2.686 282 V HA 0.460 4.582 4.120 0.003 0.000 0.295 282 V C 0.195 176.395 176.094 0.176 0.000 1.057 282 V CA -0.575 61.859 62.300 0.223 0.000 1.012 282 V CB 0.354 32.261 31.823 0.141 0.000 1.006 282 V HN 0.298 nan 8.190 nan 0.000 0.477 283 I N 3.159 123.828 120.570 0.164 0.000 2.378 283 I HA 0.449 4.621 4.170 0.003 0.000 0.291 283 I C 0.034 176.151 176.117 -0.002 0.000 0.992 283 I CA -0.169 61.168 61.300 0.061 0.000 1.154 283 I CB 1.933 39.946 38.000 0.022 0.000 1.315 283 I HN 0.685 nan 8.210 nan 0.000 0.448 284 S N 7.195 122.860 115.700 -0.059 0.000 2.474 284 S HA 0.579 5.051 4.470 0.003 0.000 0.321 284 S C -0.389 174.078 174.600 -0.221 0.000 1.080 284 S CA -0.592 57.499 58.200 -0.182 0.000 1.106 284 S CB 0.959 64.034 63.200 -0.208 0.000 0.984 284 S HN 0.353 nan 8.310 nan 0.000 0.464 285 L N 3.976 125.001 121.223 -0.330 0.000 2.287 285 L HA 0.476 4.818 4.340 0.003 0.000 0.287 285 L C -1.201 175.379 176.870 -0.483 0.000 1.022 285 L CA -0.763 53.879 54.840 -0.329 0.000 0.814 285 L CB 0.579 42.447 42.059 -0.318 0.000 1.217 285 L HN 0.600 nan 8.230 nan 0.000 0.420 286 Y N 4.003 124.017 120.300 -0.476 0.000 2.327 286 Y HA 0.436 4.988 4.550 0.003 0.000 0.336 286 Y C 0.138 175.709 175.900 -0.547 0.000 1.035 286 Y CA -0.337 57.438 58.100 -0.542 0.000 1.165 286 Y CB 1.055 39.232 38.460 -0.472 0.000 1.181 286 Y HN 0.369 nan 8.280 nan 0.000 0.494 287 L N 4.597 125.400 121.223 -0.700 0.000 2.317 287 L HA 0.443 4.785 4.340 0.003 0.000 0.281 287 L C 0.143 176.721 176.870 -0.488 0.000 1.024 287 L CA -0.908 53.529 54.840 -0.670 0.000 0.810 287 L CB 1.537 42.986 42.059 -1.016 0.000 1.240 287 L HN 0.630 nan 8.230 nan 0.000 0.427 288 M N 2.023 121.509 119.600 -0.191 0.000 2.260 288 M HA 0.166 4.648 4.480 0.003 0.000 0.348 288 M C 0.560 176.903 176.300 0.073 0.000 1.342 288 M CA 0.256 55.537 55.300 -0.031 0.000 1.040 288 M CB 0.623 33.237 32.600 0.024 0.000 1.810 288 M HN 0.698 nan 8.290 nan 0.000 0.453 289 G N 3.456 112.358 108.800 0.170 0.000 2.562 289 G HA2 0.178 4.140 3.960 0.003 0.000 0.275 289 G HA3 0.178 4.140 3.960 0.003 0.000 0.275 289 G C 0.176 175.216 174.900 0.233 0.000 1.196 289 G CA -0.480 44.811 45.100 0.318 0.000 0.908 289 G HN 0.922 nan 8.290 nan 0.000 0.524 290 E N -1.371 118.974 120.200 0.241 0.000 2.153 290 E HA -0.066 4.286 4.350 0.003 0.000 0.194 290 E C 0.351 177.026 176.600 0.125 0.000 0.988 290 E CA 0.701 57.195 56.400 0.157 0.000 0.811 290 E CB 0.082 29.857 29.700 0.124 0.000 0.746 290 E HN 0.110 nan 8.360 nan 0.000 0.466 291 V N 1.539 121.541 119.914 0.147 0.000 2.448 291 V HA 0.020 4.142 4.120 0.003 0.000 0.295 291 V C 1.136 177.317 176.094 0.144 0.000 1.025 291 V CA -0.211 62.162 62.300 0.121 0.000 0.859 291 V CB 1.550 33.441 31.823 0.112 0.000 0.988 291 V HN 0.202 nan 8.190 nan 0.000 0.431 292 T N -0.253 114.369 114.554 0.112 0.000 3.155 292 T HA -0.092 4.260 4.350 0.003 0.000 0.264 292 T C 0.919 175.691 174.700 0.121 0.000 1.160 292 T CA 1.107 63.274 62.100 0.111 0.000 1.075 292 T CB -0.467 68.448 68.868 0.078 0.000 0.921 292 T HN 0.729 nan 8.240 nan 0.000 0.533 293 N N 0.392 119.168 118.700 0.127 0.000 2.234 293 N HA 0.089 4.831 4.740 0.003 0.000 0.227 293 N C 0.541 176.155 175.510 0.174 0.000 1.151 293 N CA -0.404 52.721 53.050 0.125 0.000 0.865 293 N CB 0.190 38.730 38.487 0.089 0.000 1.066 293 N HN 0.502 nan 8.380 nan 0.000 0.515 294 Q N -0.107 119.835 119.800 0.237 0.000 2.089 294 Q HA 0.292 4.634 4.340 0.003 0.000 0.248 294 Q C -0.542 175.744 176.000 0.477 0.000 0.828 294 Q CA -0.250 55.783 55.803 0.384 0.000 1.102 294 Q CB 0.979 29.933 28.738 0.360 0.000 1.221 294 Q HN 0.140 nan 8.270 nan 0.000 0.455 295 S N 0.885 116.787 115.700 0.336 0.000 2.617 295 S HA 0.514 4.986 4.470 0.003 0.000 0.259 295 S C -0.199 174.596 174.600 0.324 0.000 1.301 295 S CA -0.151 58.226 58.200 0.295 0.000 0.984 295 S CB 0.322 63.611 63.200 0.150 0.000 0.954 295 S HN 0.362 nan 8.310 nan 0.000 0.572 296 F N -1.466 118.470 119.950 -0.024 0.000 2.745 296 F HA 0.769 5.298 4.527 0.003 0.000 0.316 296 F C -0.783 174.761 175.800 -0.427 0.000 1.155 296 F CA -1.530 56.316 58.000 -0.255 0.000 0.937 296 F CB 1.272 39.923 39.000 -0.581 0.000 1.361 296 F HN 0.563 nan 8.300 nan 0.000 0.472 297 R N 1.947 122.144 120.500 -0.505 0.000 2.750 297 R HA 0.850 5.192 4.340 0.003 0.000 0.281 297 R C -1.509 174.481 176.300 -0.517 0.000 0.972 297 R CA -0.937 54.621 56.100 -0.903 0.000 0.912 297 R CB 2.580 31.887 30.300 -1.655 0.000 1.187 297 R HN 0.983 nan 8.270 nan 0.000 0.464 298 I N -0.363 119.869 120.570 -0.563 0.000 2.433 298 I HA 0.499 4.671 4.170 0.003 0.000 0.292 298 I C -0.660 175.305 176.117 -0.254 0.000 1.001 298 I CA -0.760 60.264 61.300 -0.460 0.000 1.119 298 I CB 2.328 39.831 38.000 -0.828 0.000 1.289 298 I HN 0.793 nan 8.210 nan 0.000 0.438 299 T N 5.193 119.743 114.554 -0.007 0.000 2.797 299 T HA 0.726 5.077 4.350 0.003 0.000 0.279 299 T C -0.299 174.532 174.700 0.218 0.000 0.991 299 T CA -0.658 61.474 62.100 0.054 0.000 0.979 299 T CB 1.584 70.465 68.868 0.021 0.000 0.943 299 T HN 0.718 nan 8.240 nan 0.000 0.444 300 I N 1.286 121.962 120.570 0.177 0.000 2.530 300 I HA 0.668 4.840 4.170 0.003 0.000 0.297 300 I C -0.771 175.446 176.117 0.166 0.000 1.011 300 I CA -1.558 59.856 61.300 0.190 0.000 1.107 300 I CB 1.452 39.590 38.000 0.229 0.000 1.285 300 I HN 0.561 nan 8.210 nan 0.000 0.436 301 L N 5.678 126.940 121.223 0.064 0.000 2.421 301 L HA 0.456 4.798 4.340 0.003 0.000 0.263 301 L C -1.251 175.497 176.870 -0.204 0.000 1.122 301 L CA -1.701 53.130 54.840 -0.015 0.000 0.804 301 L CB 0.796 42.798 42.059 -0.095 0.000 1.150 301 L HN 0.478 nan 8.230 nan 0.000 0.457 302 P HA -0.189 nan 4.420 nan 0.000 0.219 302 P C 0.863 177.733 177.300 -0.716 0.000 1.146 302 P CA 1.231 63.779 63.100 -0.921 0.000 0.808 302 P CB 0.271 31.833 31.700 -0.230 0.000 0.779 303 Q N -0.363 119.014 119.800 -0.705 0.000 2.364 303 Q HA -0.117 4.225 4.340 0.003 0.000 0.209 303 Q C 2.320 178.145 176.000 -0.293 0.000 0.977 303 Q CA 1.312 56.676 55.803 -0.731 0.000 0.885 303 Q CB -0.517 27.722 28.738 -0.832 0.000 0.941 303 Q HN 0.463 nan 8.270 nan 0.000 0.464 304 Q N -1.339 118.318 119.800 -0.239 0.000 2.259 304 Q HA -0.038 4.304 4.340 0.003 0.000 0.201 304 Q C 0.770 176.788 176.000 0.031 0.000 0.938 304 Q CA 0.750 56.518 55.803 -0.057 0.000 0.872 304 Q CB 0.290 29.029 28.738 0.003 0.000 0.971 304 Q HN 0.666 nan 8.270 nan 0.000 0.494 305 Y N -1.709 118.598 120.300 0.011 0.000 2.493 305 Y HA 0.421 4.973 4.550 0.003 0.000 0.275 305 Y C -0.018 175.886 175.900 0.006 0.000 1.183 305 Y CA -0.272 57.812 58.100 -0.026 0.000 1.258 305 Y CB 0.084 38.509 38.460 -0.059 0.000 1.108 305 Y HN -0.168 nan 8.280 nan 0.000 0.521 306 L N 2.966 124.204 121.223 0.026 0.000 2.408 306 L HA 0.445 4.787 4.340 0.003 0.000 0.257 306 L C -0.311 176.753 176.870 0.323 0.000 1.053 306 L CA -0.497 54.445 54.840 0.170 0.000 0.922 306 L CB 0.849 42.931 42.059 0.038 0.000 1.261 306 L HN 0.111 nan 8.230 nan 0.000 0.458 307 R N 3.692 124.356 120.500 0.273 0.000 2.442 307 R HA 0.221 4.562 4.340 0.003 0.000 0.291 307 R C -2.228 174.239 176.300 0.278 0.000 1.069 307 R CA -1.425 54.822 56.100 0.245 0.000 1.022 307 R CB 0.600 30.985 30.300 0.141 0.000 0.976 307 R HN 0.232 nan 8.270 nan 0.000 0.443 308 P HA 0.042 nan 4.420 nan 0.000 0.281 308 P C -0.655 176.615 177.300 -0.051 0.000 1.252 308 P CA -0.176 62.898 63.100 -0.043 0.000 0.778 308 P CB 1.207 32.903 31.700 -0.007 0.000 0.895 309 V N 0.104 119.951 119.914 -0.112 0.000 2.769 309 V HA 0.532 4.654 4.120 0.003 0.000 0.312 309 V C 0.025 176.070 176.094 -0.083 0.000 1.061 309 V CA -1.495 60.769 62.300 -0.060 0.000 0.931 309 V CB 1.645 33.456 31.823 -0.021 0.000 1.010 309 V HN 0.324 nan 8.190 nan 0.000 0.433 310 E N 2.271 122.438 120.200 -0.054 0.000 2.465 310 E HA 0.084 4.436 4.350 0.003 0.000 0.260 310 E C -0.291 176.278 176.600 -0.053 0.000 0.980 310 E CA 0.409 56.778 56.400 -0.051 0.000 0.927 310 E CB 0.486 30.164 29.700 -0.035 0.000 0.934 310 E HN 0.889 nan 8.360 nan 0.000 0.459 311 D N 2.846 123.212 120.400 -0.057 0.000 2.351 311 D HA 0.051 4.692 4.640 0.003 0.000 0.251 311 D C -0.516 175.761 176.300 -0.038 0.000 1.137 311 D CA -0.320 53.649 54.000 -0.053 0.000 0.879 311 D CB 0.910 41.677 40.800 -0.054 0.000 1.181 311 D HN 0.208 nan 8.370 nan 0.000 0.448 312 V N 1.860 121.754 119.914 -0.034 0.000 2.370 312 V HA 0.753 4.875 4.120 0.003 0.000 0.279 312 V C 0.508 176.587 176.094 -0.025 0.000 1.280 312 V CA 0.047 62.332 62.300 -0.025 0.000 1.392 312 V CB -0.016 31.796 31.823 -0.019 0.000 1.464 312 V HN 0.582 nan 8.190 nan 0.000 0.525 313 A N 0.689 123.494 122.820 -0.026 0.000 2.500 313 A HA 0.419 4.741 4.320 0.003 0.000 0.210 313 A C 0.568 178.139 177.584 -0.022 0.000 1.342 313 A CA 0.423 52.446 52.037 -0.024 0.000 1.079 313 A CB -0.123 18.859 19.000 -0.030 0.000 1.112 313 A HN 1.036 nan 8.150 nan 0.000 0.470 314 T N 1.202 115.743 114.554 -0.021 0.000 2.260 314 T HA 0.107 4.458 4.350 0.003 0.000 0.543 314 T C -0.196 174.493 174.700 -0.018 0.000 0.855 314 T CA 1.285 63.374 62.100 -0.018 0.000 2.888 314 T CB -1.781 67.078 68.868 -0.015 0.000 1.762 314 T HN 2.341 nan 8.240 nan 0.000 0.477 315 S N 1.448 117.137 115.700 -0.018 0.000 2.656 315 S HA 0.548 5.020 4.470 0.003 0.000 0.265 315 S C -0.573 174.018 174.600 -0.014 0.000 1.110 315 S CA -1.102 57.088 58.200 -0.016 0.000 0.821 315 S CB 1.372 64.561 63.200 -0.018 0.000 1.099 315 S HN 0.328 nan 8.310 nan 0.000 0.471 316 Q N 0.647 120.443 119.800 -0.007 0.000 2.212 316 Q HA 0.420 4.762 4.340 0.003 0.000 0.213 316 Q C -0.894 175.110 176.000 0.006 0.000 0.874 316 Q CA -0.029 55.773 55.803 -0.001 0.000 0.965 316 Q CB -0.291 28.451 28.738 0.005 0.000 1.074 316 Q HN 0.601 nan 8.270 nan 0.000 0.473 317 D N 0.752 121.151 120.400 -0.002 0.000 2.360 317 D HA 0.087 4.729 4.640 0.003 0.000 0.242 317 D C -0.447 175.851 176.300 -0.003 0.000 1.184 317 D CA 0.264 54.269 54.000 0.009 0.000 0.930 317 D CB 0.633 41.424 40.800 -0.015 0.000 1.161 317 D HN -0.030 nan 8.370 nan 0.000 0.447 318 D N 0.560 120.984 120.400 0.040 0.000 2.414 318 D HA 0.262 4.904 4.640 0.003 0.000 0.232 318 D C -0.706 175.541 176.300 -0.088 0.000 1.070 318 D CA -0.288 53.703 54.000 -0.015 0.000 0.839 318 D CB 0.845 41.770 40.800 0.209 0.000 1.079 318 D HN 0.217 nan 8.370 nan 0.000 0.521 319 c N 2.562 120.966 118.600 -0.326 0.000 2.435 319 c HA 0.651 5.223 4.570 0.003 0.000 0.333 319 c C -0.539 173.273 174.090 -0.463 0.000 1.202 319 c CA -0.702 55.479 56.329 -0.245 0.000 1.830 319 c CB -0.001 42.420 42.510 -0.147 0.000 2.326 319 c HN 0.525 nan 8.230 nan 0.000 0.507 320 Y N 0.202 120.553 120.300 0.086 0.000 2.588 320 Y HA 0.603 5.155 4.550 0.003 0.000 0.343 320 Y C -0.110 175.937 175.900 0.245 0.000 1.065 320 Y CA -0.903 57.302 58.100 0.174 0.000 1.038 320 Y CB 1.365 39.969 38.460 0.241 0.000 1.297 320 Y HN 0.574 nan 8.280 nan 0.000 0.467 321 K N 1.495 122.116 120.400 0.367 0.000 2.259 321 K HA 0.483 4.805 4.320 0.003 0.000 0.252 321 K C -1.566 175.144 176.600 0.184 0.000 0.936 321 K CA -0.727 55.710 56.287 0.251 0.000 0.810 321 K CB 1.154 33.734 32.500 0.134 0.000 1.143 321 K HN 0.580 nan 8.250 nan 0.000 0.427 322 F N 3.348 123.111 119.950 -0.311 0.000 2.502 322 F HA 0.255 4.784 4.527 0.003 0.000 0.371 322 F C 0.302 176.062 175.800 -0.068 0.000 1.083 322 F CA -0.262 57.541 58.000 -0.329 0.000 1.174 322 F CB 0.703 39.236 39.000 -0.779 0.000 1.096 322 F HN 0.656 nan 8.300 nan 0.000 0.545 323 A N 7.826 130.496 122.820 -0.250 0.000 2.640 323 A HA 0.397 4.719 4.320 0.003 0.000 0.282 323 A C 0.097 177.492 177.584 -0.315 0.000 1.357 323 A CA -0.194 51.730 52.037 -0.188 0.000 0.946 323 A CB -1.026 17.960 19.000 -0.023 0.000 1.065 323 A HN 0.608 nan 8.150 nan 0.000 0.541 324 I N 1.279 121.437 120.570 -0.686 0.000 2.418 324 I HA 0.366 4.537 4.170 0.003 0.000 0.287 324 I C -0.117 175.917 176.117 -0.139 0.000 1.008 324 I CA -0.347 60.679 61.300 -0.456 0.000 1.104 324 I CB 2.220 39.831 38.000 -0.650 0.000 1.264 324 I HN 0.302 nan 8.210 nan 0.000 0.438 325 S N 4.376 120.026 115.700 -0.083 0.000 2.661 325 S HA 0.476 4.947 4.470 0.003 0.000 0.285 325 S C -0.859 173.408 174.600 -0.556 0.000 1.138 325 S CA -0.910 57.127 58.200 -0.270 0.000 0.855 325 S CB 2.029 65.122 63.200 -0.178 0.000 1.136 325 S HN 0.643 nan 8.310 nan 0.000 0.484 326 Q N 0.601 119.809 119.800 -0.987 0.000 2.327 326 Q HA 0.533 4.875 4.340 0.003 0.000 0.254 326 Q C -0.594 175.224 176.000 -0.303 0.000 0.952 326 Q CA -0.202 55.151 55.803 -0.751 0.000 0.884 326 Q CB 0.928 29.196 28.738 -0.782 0.000 1.224 326 Q HN 0.764 nan 8.270 nan 0.000 0.422 327 S N 1.079 116.677 115.700 -0.170 0.000 2.568 327 S HA 0.422 4.894 4.470 0.003 0.000 0.293 327 S C -0.138 174.416 174.600 -0.077 0.000 1.089 327 S CA -0.163 57.972 58.200 -0.108 0.000 0.945 327 S CB 1.643 64.789 63.200 -0.091 0.000 1.077 327 S HN 0.724 nan 8.310 nan 0.000 0.485 328 S N 0.815 116.468 115.700 -0.079 0.000 2.629 328 S HA 0.156 4.628 4.470 0.003 0.000 0.236 328 S C 0.631 175.154 174.600 -0.130 0.000 1.010 328 S CA 0.396 58.550 58.200 -0.077 0.000 0.981 328 S CB -0.130 63.043 63.200 -0.046 0.000 0.919 328 S HN 0.926 nan 8.310 nan 0.000 0.514 329 T N -1.608 112.863 114.554 -0.139 0.000 3.380 329 T HA 0.630 4.982 4.350 0.003 0.000 0.289 329 T C 0.805 175.381 174.700 -0.207 0.000 1.012 329 T CA 0.040 62.037 62.100 -0.172 0.000 0.944 329 T CB -0.028 68.759 68.868 -0.136 0.000 1.172 329 T HN 1.299 nan 8.240 nan 0.000 0.502 330 G N 1.136 109.813 108.800 -0.205 0.000 2.710 330 G HA2 -0.060 3.901 3.960 0.003 0.000 0.668 330 G HA3 -0.060 3.901 3.960 0.003 0.000 0.668 330 G C -0.416 174.424 174.900 -0.101 0.000 1.320 330 G CA -0.652 44.350 45.100 -0.164 0.000 0.860 330 G HN 0.532 nan 8.290 nan 0.000 0.538 331 T N -0.034 114.486 114.554 -0.057 0.000 2.907 331 T HA 0.488 4.840 4.350 0.003 0.000 0.298 331 T C 0.332 174.999 174.700 -0.054 0.000 1.017 331 T CA 0.202 62.284 62.100 -0.030 0.000 1.118 331 T CB 1.338 70.210 68.868 0.005 0.000 0.948 331 T HN 1.149 nan 8.240 nan 0.000 0.531 332 V N 4.988 124.879 119.914 -0.038 0.000 2.409 332 V HA 0.308 4.430 4.120 0.003 0.000 0.290 332 V C -0.099 176.000 176.094 0.007 0.000 1.017 332 V CA -0.667 61.617 62.300 -0.028 0.000 0.841 332 V CB 1.390 33.191 31.823 -0.036 0.000 1.003 332 V HN 0.894 nan 8.190 nan 0.000 0.426 333 M N 4.602 124.222 119.600 0.034 0.000 2.497 333 M HA 0.400 4.882 4.480 0.003 0.000 0.336 333 M C 0.963 177.316 176.300 0.089 0.000 1.378 333 M CA 0.141 55.477 55.300 0.060 0.000 1.375 333 M CB 0.600 33.246 32.600 0.077 0.000 1.337 333 M HN 0.778 nan 8.290 nan 0.000 0.461 334 G N 1.000 109.845 108.800 0.074 0.000 2.574 334 G HA2 0.506 4.468 3.960 0.003 0.000 0.248 334 G HA3 0.506 4.468 3.960 0.003 0.000 0.248 334 G C 0.904 175.867 174.900 0.105 0.000 1.422 334 G CA 0.016 45.165 45.100 0.083 0.000 1.051 334 G HN 0.693 nan 8.290 nan 0.000 0.560 335 A N -1.372 121.513 122.820 0.108 0.000 1.986 335 A HA -0.047 4.274 4.320 0.003 0.000 0.220 335 A C 2.504 180.167 177.584 0.131 0.000 1.171 335 A CA 2.048 54.163 52.037 0.130 0.000 0.640 335 A CB -0.769 18.344 19.000 0.188 0.000 0.811 335 A HN 0.521 nan 8.150 nan 0.000 0.451 336 V N 0.069 120.051 119.914 0.114 0.000 2.453 336 V HA -0.254 3.868 4.120 0.003 0.000 0.252 336 V C 2.253 178.434 176.094 0.145 0.000 1.068 336 V CA 1.857 64.225 62.300 0.113 0.000 1.070 336 V CB -0.490 31.386 31.823 0.088 0.000 0.664 336 V HN 0.551 nan 8.190 nan 0.000 0.461 337 I N -1.450 119.220 120.570 0.167 0.000 2.810 337 I HA -0.007 4.165 4.170 0.003 0.000 0.262 337 I C 2.238 178.586 176.117 0.385 0.000 1.131 337 I CA 1.260 62.711 61.300 0.251 0.000 1.453 337 I CB -0.740 37.368 38.000 0.180 0.000 1.161 337 I HN 0.280 nan 8.210 nan 0.000 0.444 338 M N 0.384 120.148 119.600 0.273 0.000 2.175 338 M HA -0.114 4.368 4.480 0.003 0.000 0.264 338 M C 0.497 176.909 176.300 0.187 0.000 1.063 338 M CA 1.063 56.520 55.300 0.262 0.000 1.119 338 M CB -0.416 32.258 32.600 0.123 0.000 1.377 338 M HN 0.100 nan 8.290 nan 0.000 0.415 339 E N 0.378 120.638 120.200 0.100 0.000 2.415 339 E HA 0.122 4.474 4.350 0.003 0.000 0.263 339 E C 0.921 177.464 176.600 -0.094 0.000 0.995 339 E CA 0.519 56.933 56.400 0.025 0.000 0.915 339 E CB 0.282 30.029 29.700 0.079 0.000 0.951 339 E HN 0.522 nan 8.360 nan 0.000 0.449 340 G N 2.887 111.605 108.800 -0.137 0.000 2.217 340 G HA2 -0.283 3.679 3.960 0.003 0.000 0.246 340 G HA3 -0.283 3.679 3.960 0.003 0.000 0.246 340 G C -0.097 174.535 174.900 -0.447 0.000 0.990 340 G CA -0.308 44.613 45.100 -0.298 0.000 0.627 340 G HN 0.461 nan 8.290 nan 0.000 0.522 341 F N -0.827 119.158 119.950 0.059 0.000 2.561 341 F HA 0.686 5.215 4.527 0.003 0.000 0.321 341 F C -0.133 175.701 175.800 0.058 0.000 1.065 341 F CA -1.590 56.452 58.000 0.070 0.000 0.934 341 F CB 1.555 40.641 39.000 0.143 0.000 1.215 341 F HN -0.005 nan 8.300 nan 0.000 0.471 342 Y N 2.505 122.852 120.300 0.079 0.000 2.353 342 Y HA 0.619 5.170 4.550 0.003 0.000 0.340 342 Y C -1.025 174.703 175.900 -0.286 0.000 0.972 342 Y CA -1.443 56.594 58.100 -0.106 0.000 1.157 342 Y CB 0.866 39.249 38.460 -0.128 0.000 1.157 342 Y HN 0.258 nan 8.280 nan 0.000 0.495 343 V N 7.391 126.952 119.914 -0.589 0.000 2.384 343 V HA 0.368 4.490 4.120 0.003 0.000 0.287 343 V C -0.578 174.924 176.094 -0.987 0.000 1.020 343 V CA -0.992 60.756 62.300 -0.921 0.000 0.850 343 V CB 1.305 32.638 31.823 -0.817 0.000 0.987 343 V HN 0.537 nan 8.190 nan 0.000 0.436 344 V N 5.673 124.949 119.914 -1.064 0.000 2.350 344 V HA 0.404 4.526 4.120 0.003 0.000 0.276 344 V C -0.352 175.226 176.094 -0.860 0.000 1.028 344 V CA -0.265 61.543 62.300 -0.819 0.000 0.860 344 V CB 1.068 32.529 31.823 -0.602 0.000 0.990 344 V HN 0.722 nan 8.190 nan 0.000 0.453 345 F N 2.799 122.230 119.950 -0.865 0.000 2.425 345 F HA 0.274 4.803 4.527 0.003 0.000 0.354 345 F C 0.862 176.315 175.800 -0.579 0.000 1.162 345 F CA -0.457 56.981 58.000 -0.937 0.000 1.250 345 F CB 0.412 38.302 39.000 -1.850 0.000 1.579 345 F HN 0.434 nan 8.300 nan 0.000 0.589 346 D N 2.541 122.825 120.400 -0.193 0.000 2.551 346 D HA 0.075 4.717 4.640 0.003 0.000 0.223 346 D C 1.473 177.806 176.300 0.055 0.000 1.144 346 D CA 0.164 54.135 54.000 -0.049 0.000 1.025 346 D CB 0.203 40.991 40.800 -0.020 0.000 1.085 346 D HN 0.419 nan 8.370 nan 0.000 0.506 347 R N 1.403 121.975 120.500 0.121 0.000 2.091 347 R HA -0.131 4.211 4.340 0.003 0.000 0.238 347 R C 2.163 178.585 176.300 0.203 0.000 1.136 347 R CA 1.510 57.771 56.100 0.268 0.000 0.959 347 R CB -0.123 30.379 30.300 0.336 0.000 0.856 347 R HN 0.344 nan 8.270 nan 0.000 0.437 348 A N 1.152 124.061 122.820 0.148 0.000 1.948 348 A HA -0.173 4.149 4.320 0.003 0.000 0.220 348 A C 1.771 179.391 177.584 0.060 0.000 1.177 348 A CA 1.414 53.513 52.037 0.104 0.000 0.636 348 A CB -0.246 18.802 19.000 0.080 0.000 0.815 348 A HN 0.241 nan 8.150 nan 0.000 0.449 349 R N -1.638 118.881 120.500 0.032 0.000 2.468 349 R HA 0.197 4.539 4.340 0.003 0.000 0.280 349 R C 0.015 176.327 176.300 0.020 0.000 0.963 349 R CA 0.208 56.303 56.100 -0.008 0.000 1.083 349 R CB 0.088 30.334 30.300 -0.091 0.000 1.200 349 R HN 0.488 nan 8.270 nan 0.000 0.541 350 K N 2.053 122.500 120.400 0.078 0.000 3.278 350 K HA -0.238 4.083 4.320 0.003 0.000 0.270 350 K C -1.075 175.590 176.600 0.107 0.000 0.955 350 K CA 0.847 57.200 56.287 0.110 0.000 0.723 350 K CB -0.661 31.880 32.500 0.068 0.000 1.382 350 K HN 0.449 nan 8.250 nan 0.000 0.461 351 R N -0.215 120.349 120.500 0.107 0.000 2.734 351 R HA 0.623 4.965 4.340 0.003 0.000 0.271 351 R C -0.954 175.409 176.300 0.105 0.000 1.021 351 R CA -1.174 55.004 56.100 0.129 0.000 0.893 351 R CB 1.111 31.473 30.300 0.103 0.000 1.244 351 R HN 0.072 nan 8.270 nan 0.000 0.464 352 I N 0.984 121.616 120.570 0.104 0.000 2.436 352 I HA 0.478 4.650 4.170 0.003 0.000 0.289 352 I C -0.017 176.009 176.117 -0.153 0.000 1.010 352 I CA -0.913 60.281 61.300 -0.177 0.000 1.098 352 I CB 2.337 40.157 38.000 -0.301 0.000 1.266 352 I HN 0.876 nan 8.210 nan 0.000 0.434 353 G N 5.080 113.544 108.800 -0.559 0.000 2.400 353 G HA2 0.739 4.701 3.960 0.003 0.000 0.333 353 G HA3 0.739 4.701 3.960 0.003 0.000 0.333 353 G C -1.385 173.009 174.900 -0.844 0.000 1.143 353 G CA -0.245 44.274 45.100 -0.968 0.000 0.914 353 G HN 0.318 nan 8.290 nan 0.000 0.480 354 F N 0.309 119.871 119.950 -0.646 0.000 2.540 354 F HA 0.742 5.271 4.527 0.003 0.000 0.317 354 F C 0.392 175.967 175.800 -0.374 0.000 1.104 354 F CA -0.559 57.172 58.000 -0.449 0.000 0.913 354 F CB 2.757 41.555 39.000 -0.336 0.000 1.170 354 F HN 0.718 nan 8.300 nan 0.000 0.450 355 A N 1.628 124.419 122.820 -0.048 0.000 2.572 355 A HA 0.741 5.063 4.320 0.003 0.000 0.295 355 A C -1.463 176.279 177.584 0.263 0.000 1.072 355 A CA -0.825 51.238 52.037 0.043 0.000 0.691 355 A CB 1.169 20.051 19.000 -0.196 0.000 1.291 355 A HN 0.456 nan 8.150 nan 0.000 0.404 356 V N 1.796 121.866 119.914 0.260 0.000 2.599 356 V HA 0.264 4.386 4.120 0.003 0.000 0.300 356 V C 1.216 177.367 176.094 0.095 0.000 1.034 356 V CA 0.533 62.942 62.300 0.183 0.000 1.115 356 V CB 1.134 32.949 31.823 -0.014 0.000 0.934 356 V HN 0.963 nan 8.190 nan 0.000 0.485 357 S N 4.056 119.769 115.700 0.021 0.000 2.592 357 S HA 0.443 4.915 4.470 0.003 0.000 0.271 357 S C 1.329 175.887 174.600 -0.071 0.000 1.326 357 S CA -0.063 58.137 58.200 0.000 0.000 1.024 357 S CB 1.467 64.659 63.200 -0.013 0.000 0.921 357 S HN 0.965 nan 8.310 nan 0.000 0.527 358 A N 2.122 124.904 122.820 -0.064 0.000 2.015 358 A HA 0.033 4.355 4.320 0.003 0.000 0.219 358 A C 1.384 178.997 177.584 0.047 0.000 1.163 358 A CA 1.066 53.086 52.037 -0.029 0.000 0.646 358 A CB -1.163 17.788 19.000 -0.082 0.000 0.806 358 A HN 1.208 nan 8.150 nan 0.000 0.448 359 c N 0.910 119.455 118.600 -0.091 0.000 2.206 359 c HA 0.753 5.324 4.570 0.003 0.000 0.324 359 c C -0.407 173.637 174.090 -0.077 0.000 1.120 359 c CA -0.816 55.319 56.329 -0.323 0.000 1.546 359 c CB -1.215 40.781 42.510 -0.857 0.000 2.023 359 c HN 0.565 nan 8.230 nan 0.000 0.448 360 H N 0.784 119.866 119.070 0.020 0.000 2.865 360 H HA 0.705 5.263 4.556 0.003 0.000 0.362 360 H C -1.814 173.678 175.328 0.274 0.000 1.114 360 H CA -1.285 54.806 56.048 0.072 0.000 1.208 360 H CB 1.092 30.805 29.762 -0.082 0.000 1.727 360 H HN 0.392 nan 8.280 nan 0.000 0.534 361 V N 5.406 125.393 119.914 0.121 0.000 2.370 361 V HA 0.292 4.414 4.120 0.003 0.000 0.279 361 V C -0.152 175.954 176.094 0.019 0.000 1.029 361 V CA -0.425 61.879 62.300 0.006 0.000 0.870 361 V CB 0.705 32.495 31.823 -0.054 0.000 0.984 361 V HN 0.991 nan 8.190 nan 0.000 0.451 362 H N 1.755 120.697 119.070 -0.213 0.000 2.894 362 H HA 0.560 5.118 4.556 0.003 0.000 0.367 362 H C -1.032 174.198 175.328 -0.162 0.000 1.144 362 H CA -1.441 54.512 56.048 -0.157 0.000 1.180 362 H CB 1.524 31.254 29.762 -0.053 0.000 1.758 362 H HN 0.689 nan 8.280 nan 0.000 0.541 363 D N 0.551 120.849 120.400 -0.170 0.000 2.384 363 D HA -0.013 4.628 4.640 0.003 0.000 0.244 363 D C 1.098 177.289 176.300 -0.181 0.000 1.251 363 D CA -0.448 53.448 54.000 -0.174 0.000 0.961 363 D CB 0.954 41.724 40.800 -0.050 0.000 1.116 363 D HN 0.755 nan 8.370 nan 0.000 0.484 364 E N -1.116 118.922 120.200 -0.270 0.000 2.516 364 E HA -0.049 4.303 4.350 0.003 0.000 0.199 364 E C 0.352 176.576 176.600 -0.627 0.000 1.069 364 E CA 0.534 56.648 56.400 -0.477 0.000 0.876 364 E CB -0.456 28.850 29.700 -0.656 0.000 0.843 364 E HN 0.548 nan 8.360 nan 0.000 0.530 365 F N 0.230 120.199 119.950 0.032 0.000 2.789 365 F HA 0.391 4.920 4.527 0.002 0.000 0.320 365 F C 0.881 176.718 175.800 0.061 0.000 1.079 365 F CA -0.574 57.454 58.000 0.047 0.000 1.205 365 F CB 0.783 39.808 39.000 0.041 0.000 1.046 365 F HN -0.229 nan 8.300 nan 0.000 0.586 366 R N -0.508 120.116 120.500 0.206 0.000 2.795 366 R HA 0.605 4.947 4.340 0.003 0.000 0.275 366 R C -1.004 175.385 176.300 0.150 0.000 0.981 366 R CA -0.636 55.559 56.100 0.159 0.000 0.917 366 R CB 2.261 32.645 30.300 0.140 0.000 1.202 366 R HN -0.200 nan 8.270 nan 0.000 0.469 367 T N 0.346 114.971 114.554 0.119 0.000 2.991 367 T HA 0.551 4.903 4.350 0.003 0.000 0.303 367 T C -0.690 174.044 174.700 0.057 0.000 1.015 367 T CA -0.433 61.721 62.100 0.090 0.000 1.007 367 T CB 1.270 70.154 68.868 0.027 0.000 1.034 367 T HN 0.704 nan 8.240 nan 0.000 0.446 368 A N 3.143 125.991 122.820 0.047 0.000 2.507 368 A HA 0.727 5.048 4.320 0.003 0.000 0.235 368 A C 0.653 178.286 177.584 0.080 0.000 1.070 368 A CA 0.332 52.401 52.037 0.052 0.000 0.768 368 A CB -0.319 18.640 19.000 -0.069 0.000 1.011 368 A HN 1.676 nan 8.150 nan 0.000 0.502 369 A N 0.284 123.223 122.820 0.198 0.000 2.586 369 A HA 0.634 4.956 4.320 0.003 0.000 0.290 369 A C -1.333 176.359 177.584 0.179 0.000 1.086 369 A CA -0.344 51.799 52.037 0.176 0.000 0.665 369 A CB 0.983 20.026 19.000 0.072 0.000 1.279 369 A HN 1.478 nan 8.150 nan 0.000 0.423 370 V N 1.457 121.427 119.914 0.093 0.000 2.380 370 V HA 0.501 4.622 4.120 0.003 0.000 0.286 370 V C -0.549 175.482 176.094 -0.105 0.000 1.015 370 V CA -0.212 62.066 62.300 -0.036 0.000 0.834 370 V CB 1.042 32.874 31.823 0.015 0.000 1.009 370 V HN 0.867 nan 8.190 nan 0.000 0.428 371 E N 2.490 122.570 120.200 -0.198 0.000 2.266 371 E HA 0.838 5.190 4.350 0.003 0.000 0.268 371 E C 0.011 176.358 176.600 -0.421 0.000 0.879 371 E CA -0.595 55.675 56.400 -0.217 0.000 0.762 371 E CB 2.822 32.526 29.700 0.007 0.000 1.199 371 E HN 0.826 nan 8.360 nan 0.000 0.422 372 G N 1.833 110.206 108.800 -0.711 0.000 2.608 372 G HA2 0.517 4.479 3.960 0.003 0.000 0.291 372 G HA3 0.517 4.479 3.960 0.003 0.000 0.291 372 G C -2.860 171.768 174.900 -0.454 0.000 1.425 372 G CA -0.851 43.654 45.100 -0.992 0.000 0.787 372 G HN 0.375 nan 8.290 nan 0.000 0.484 373 P HA 0.750 nan 4.420 nan 0.000 0.283 373 P C -1.598 175.463 177.300 -0.400 0.000 1.271 373 P CA -0.507 62.477 63.100 -0.192 0.000 0.841 373 P CB 1.673 33.490 31.700 0.196 0.000 1.122 374 F N -0.941 119.012 119.950 0.004 0.000 2.576 374 F HA 0.377 4.905 4.527 0.003 0.000 0.313 374 F C -0.094 175.739 175.800 0.054 0.000 1.078 374 F CA -1.033 56.991 58.000 0.041 0.000 0.921 374 F CB 2.269 41.327 39.000 0.096 0.000 1.232 374 F HN 0.006 nan 8.300 nan 0.000 0.459 375 V N 2.892 122.932 119.914 0.210 0.000 2.394 375 V HA 0.795 4.917 4.120 0.003 0.000 0.282 375 V C -0.452 175.703 176.094 0.103 0.000 1.031 375 V CA 0.209 62.587 62.300 0.130 0.000 0.881 375 V CB 1.178 33.050 31.823 0.081 0.000 0.982 375 V HN 0.941 nan 8.190 nan 0.000 0.451 376 T N 4.284 118.884 114.554 0.076 0.000 2.696 376 T HA 0.597 4.949 4.350 0.003 0.000 0.291 376 T C -0.143 174.571 174.700 0.023 0.000 1.095 376 T CA -0.905 61.210 62.100 0.026 0.000 1.026 376 T CB 1.016 69.886 68.868 0.003 0.000 1.390 376 T HN 0.532 nan 8.240 nan 0.000 0.513 377 L N 1.472 122.699 121.223 0.007 0.000 2.470 377 L HA 0.436 4.778 4.340 0.003 0.000 0.243 377 L C 0.745 177.632 176.870 0.028 0.000 1.227 377 L CA -0.470 54.379 54.840 0.015 0.000 0.824 377 L CB 0.127 42.192 42.059 0.010 0.000 1.175 377 L HN 0.919 nan 8.230 nan 0.000 0.503 378 D N -0.843 119.576 120.400 0.031 0.000 2.758 378 D HA 0.207 4.849 4.640 0.003 0.000 0.262 378 D C 0.804 177.130 176.300 0.043 0.000 1.113 378 D CA -0.611 53.413 54.000 0.040 0.000 1.114 378 D CB 0.896 41.720 40.800 0.040 0.000 1.363 378 D HN 0.414 nan 8.370 nan 0.000 0.617 379 M N -0.156 119.473 119.600 0.048 0.000 2.108 379 M HA -0.142 4.340 4.480 0.003 0.000 0.261 379 M C 1.646 177.971 176.300 0.042 0.000 1.066 379 M CA 1.568 56.899 55.300 0.052 0.000 1.107 379 M CB -0.331 32.300 32.600 0.051 0.000 1.356 379 M HN 0.371 nan 8.290 nan 0.000 0.406 380 E N 0.630 120.848 120.200 0.030 0.000 2.153 380 E HA -0.169 4.183 4.350 0.003 0.000 0.194 380 E C 1.422 178.034 176.600 0.020 0.000 0.988 380 E CA 1.204 57.615 56.400 0.019 0.000 0.811 380 E CB -0.409 29.298 29.700 0.012 0.000 0.746 380 E HN 0.614 nan 8.360 nan 0.000 0.466 381 D N -1.017 119.397 120.400 0.024 0.000 2.301 381 D HA 0.012 4.654 4.640 0.003 0.000 0.206 381 D C 1.562 177.879 176.300 0.030 0.000 0.979 381 D CA 0.370 54.381 54.000 0.019 0.000 0.874 381 D CB 0.137 40.944 40.800 0.012 0.000 0.968 381 D HN 0.186 nan 8.370 nan 0.000 0.510 382 c N 0.767 119.396 118.600 0.049 0.000 3.019 382 c HA 0.341 4.913 4.570 0.003 0.000 0.295 382 c C 1.470 175.625 174.090 0.108 0.000 1.256 382 c CA -0.550 55.822 56.329 0.072 0.000 1.706 382 c CB -0.018 42.542 42.510 0.082 0.000 2.153 382 c HN 0.165 nan 8.230 nan 0.000 0.618 383 G N -0.306 108.556 108.800 0.103 0.000 2.432 383 G HA2 0.417 4.379 3.960 0.003 0.000 0.257 383 G HA3 0.417 4.379 3.960 0.003 0.000 0.257 383 G C -1.081 173.923 174.900 0.173 0.000 1.238 383 G CA 0.200 45.381 45.100 0.135 0.000 0.838 383 G HN 0.361 nan 8.290 nan 0.000 0.547 384 Y N 2.293 122.646 120.300 0.089 0.000 2.376 384 Y HA 0.488 5.040 4.550 0.003 0.000 0.325 384 Y C 0.234 176.181 175.900 0.078 0.000 1.199 384 Y CA -0.807 57.353 58.100 0.100 0.000 1.206 384 Y CB 1.258 39.810 38.460 0.155 0.000 1.229 384 Y HN 0.525 nan 8.280 nan 0.000 0.480 385 N N 0.000 118.249 118.700 -0.752 0.000 1.763 385 N HA 0.000 4.742 4.740 0.003 0.000 0.220 385 N CA 0.000 52.742 53.050 -0.514 0.000 0.885 385 N CB 0.000 38.327 38.487 -0.267 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667