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 2isa_1_C DATA FIRST_RESID 3 DATA SEQUENCE SKKLTTAAGC PVAHNQNVQT AGKRGPQLLQ DVWFLEKLAH FDREVIPERR DATA SEQUENCE XHAKGSGAYG TFTVTHDITK YTKAKIFSDI GKKTDMFARF STVAGERGAA DATA SEQUENCE DAERDIRGFS LKFYTEEGNW DLAGNNTPVF FLRDPLKFPD LNHAVKRDPR DATA SEQUENCE TNMRSAKNNW DFWTSLPEAL HQVTIVMSDR GIPATYRHMH GFGSHTFSFI DATA SEQUENCE NSDNERYWVK FHFVSQQGIK NLSDAEAGEL VGNDRESHQR DLLDSIDNQD DATA SEQUENCE FPKWTLKVQI MPEADAATVP YNPFDLTKVW PHKDYPLIEV GEFELNRNPQ DATA SEQUENCE NYFAEVEQAA FNPANVVPGI SFSPDKMLQG RLFAYGDAQR YRLGVNHQHI DATA SEQUENCE PVNAPRCPVH SYHRDGAMRV DGNFGSTLGY EPNDQGQWAE QPDFSEPPLN DATA SEQUENCE LDGAAAHWDH REDEDYFSQP GDLFGLMTAE KQAILFDNTA RNLNGVPKEI DATA SEQUENCE QLRHVTHCYK ADPAYGEGIG KLLGFDISEY NS 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.592 174.600 -0.014 0.000 1.055 3 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 3 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 4 K N 0.065 120.452 120.400 -0.021 0.000 2.548 4 K HA 0.210 4.529 4.320 -0.002 0.000 0.209 4 K C -0.454 176.124 176.600 -0.037 0.000 1.420 4 K CA -0.032 56.242 56.287 -0.022 0.000 0.985 4 K CB 0.409 32.898 32.500 -0.018 0.000 1.249 4 K HN 0.356 nan 8.250 nan 0.000 0.557 5 K N 2.126 122.498 120.400 -0.047 0.000 2.416 5 K HA 0.078 4.397 4.320 -0.002 0.000 0.283 5 K C -0.389 176.156 176.600 -0.090 0.000 1.037 5 K CA -0.280 55.965 56.287 -0.070 0.000 0.995 5 K CB 0.623 33.080 32.500 -0.070 0.000 0.938 5 K HN -0.091 nan 8.250 nan 0.000 0.475 6 L N 3.428 124.576 121.223 -0.126 0.000 2.380 6 L HA 0.148 4.487 4.340 -0.002 0.000 0.273 6 L C 0.124 176.840 176.870 -0.257 0.000 1.138 6 L CA 0.727 55.457 54.840 -0.183 0.000 0.832 6 L CB 0.889 42.814 42.059 -0.223 0.000 1.124 6 L HN 0.836 nan 8.230 nan 0.000 0.454 7 T N 0.260 114.663 114.554 -0.252 0.000 2.887 7 T HA 0.667 5.016 4.350 -0.002 0.000 0.292 7 T C 0.140 174.662 174.700 -0.296 0.000 1.087 7 T CA -0.131 61.817 62.100 -0.255 0.000 1.009 7 T CB 1.152 69.941 68.868 -0.132 0.000 1.203 7 T HN 0.803 nan 8.240 nan 0.000 0.518 8 T N -0.956 113.475 114.554 -0.204 0.000 2.726 8 T HA 0.516 4.865 4.350 -0.002 0.000 0.294 8 T C 1.850 176.568 174.700 0.029 0.000 1.013 8 T CA -0.197 61.902 62.100 -0.001 0.000 0.996 8 T CB 0.079 68.994 68.868 0.078 0.000 1.016 8 T HN 1.082 nan 8.240 nan 0.000 0.529 9 A N 0.389 123.250 122.820 0.069 0.000 2.070 9 A HA 0.268 4.587 4.320 -0.002 0.000 0.220 9 A C 2.357 179.962 177.584 0.035 0.000 1.159 9 A CA 1.369 53.426 52.037 0.033 0.000 0.656 9 A CB -1.253 17.767 19.000 0.033 0.000 0.800 9 A HN 1.238 nan 8.150 nan 0.000 0.453 10 A N -2.023 120.820 122.820 0.039 0.000 2.275 10 A HA 0.450 4.769 4.320 -0.002 0.000 0.212 10 A C 1.623 179.211 177.584 0.007 0.000 1.201 10 A CA 1.024 53.078 52.037 0.027 0.000 0.843 10 A CB -0.719 18.304 19.000 0.037 0.000 0.873 10 A HN 1.792 nan 8.150 nan 0.000 0.492 11 G N -1.622 107.173 108.800 -0.008 0.000 2.141 11 G HA2 -0.253 3.707 3.960 -0.002 0.000 0.242 11 G HA3 -0.253 3.707 3.960 -0.002 0.000 0.242 11 G C 0.352 175.226 174.900 -0.043 0.000 0.982 11 G CA 0.137 45.220 45.100 -0.028 0.000 0.662 11 G HN 1.084 nan 8.290 nan 0.000 0.527 12 C N 2.109 121.383 119.300 -0.044 0.000 2.514 12 C HA 0.624 5.083 4.460 -0.002 0.000 0.392 12 C C -1.452 173.472 174.990 -0.111 0.000 1.294 12 C CA -1.909 57.075 59.018 -0.056 0.000 1.957 12 C CB 0.176 27.899 27.740 -0.029 0.000 2.541 12 C HN 0.356 nan 8.230 nan 0.000 0.569 13 P HA 0.065 nan 4.420 nan 0.000 0.262 13 P C -0.825 176.346 177.300 -0.215 0.000 1.182 13 P CA 0.337 63.344 63.100 -0.155 0.000 0.761 13 P CB 0.300 31.931 31.700 -0.115 0.000 0.795 14 V N 3.814 123.527 119.914 -0.336 0.000 2.364 14 V HA 0.266 4.385 4.120 -0.002 0.000 0.272 14 V C 1.283 177.175 176.094 -0.337 0.000 1.036 14 V CA 0.323 62.343 62.300 -0.467 0.000 0.880 14 V CB 0.535 31.770 31.823 -0.981 0.000 0.991 14 V HN 0.666 nan 8.190 nan 0.000 0.460 15 A N 3.929 126.595 122.820 -0.257 0.000 1.984 15 A HA 0.107 4.426 4.320 -0.002 0.000 0.214 15 A C 0.850 178.134 177.584 -0.500 0.000 1.173 15 A CA 0.752 52.584 52.037 -0.342 0.000 0.673 15 A CB 0.047 18.857 19.000 -0.318 0.000 0.830 15 A HN 0.798 nan 8.150 nan 0.000 0.453 16 H N -0.771 118.266 119.070 -0.054 0.000 2.970 16 H HA 0.260 4.815 4.556 -0.001 0.000 0.315 16 H C -0.820 174.577 175.328 0.114 0.000 0.992 16 H CA -0.357 55.708 56.048 0.030 0.000 1.363 16 H CB 1.097 30.899 29.762 0.067 0.000 1.532 16 H HN 0.376 nan 8.280 nan 0.000 0.514 17 N N 1.336 120.150 118.700 0.190 0.000 2.200 17 N HA -0.017 4.722 4.740 -0.002 0.000 0.224 17 N C 0.621 176.259 175.510 0.213 0.000 1.179 17 N CA 0.103 53.324 53.050 0.285 0.000 0.877 17 N CB 0.717 39.325 38.487 0.201 0.000 1.072 17 N HN 0.413 nan 8.380 nan 0.000 0.519 18 Q N -0.957 118.948 119.800 0.175 0.000 2.404 18 Q HA 0.332 4.671 4.340 -0.002 0.000 0.262 18 Q C -0.566 175.496 176.000 0.103 0.000 0.846 18 Q CA 0.411 56.285 55.803 0.118 0.000 0.978 18 Q CB 0.668 29.458 28.738 0.087 0.000 1.156 18 Q HN 0.198 nan 8.270 nan 0.000 0.548 19 N N 1.231 120.004 118.700 0.121 0.000 2.410 19 N HA 0.267 5.006 4.740 -0.002 0.000 0.287 19 N C -0.256 175.282 175.510 0.047 0.000 1.044 19 N CA -0.168 52.919 53.050 0.063 0.000 0.881 19 N CB 3.284 41.793 38.487 0.037 0.000 1.405 19 N HN -0.078 nan 8.380 nan 0.000 0.490 20 V N 0.012 119.929 119.914 0.005 0.000 3.185 20 V HA 0.232 4.351 4.120 -0.002 0.000 0.305 20 V C 0.645 176.687 176.094 -0.085 0.000 1.090 20 V CA -0.510 61.765 62.300 -0.042 0.000 1.107 20 V CB 0.742 32.462 31.823 -0.172 0.000 1.061 20 V HN 0.610 nan 8.190 nan 0.000 0.480 21 Q N 1.522 121.268 119.800 -0.091 0.000 2.288 21 Q HA 0.495 4.834 4.340 -0.002 0.000 0.258 21 Q C -0.074 175.868 176.000 -0.096 0.000 0.957 21 Q CA -0.041 55.703 55.803 -0.098 0.000 0.919 21 Q CB 1.074 29.770 28.738 -0.069 0.000 1.185 21 Q HN 1.132 nan 8.270 nan 0.000 0.408 22 T N -0.823 113.680 114.554 -0.084 0.000 2.901 22 T HA 0.679 5.028 4.350 -0.002 0.000 0.293 22 T C -0.516 174.151 174.700 -0.056 0.000 1.084 22 T CA -0.905 61.150 62.100 -0.074 0.000 1.008 22 T CB 1.630 70.454 68.868 -0.072 0.000 1.170 22 T HN 0.503 nan 8.240 nan 0.000 0.509 23 A N 1.221 124.013 122.820 -0.047 0.000 2.915 23 A HA 0.686 5.005 4.320 -0.002 0.000 0.292 23 A C 1.196 178.761 177.584 -0.032 0.000 1.632 23 A CA 0.213 52.229 52.037 -0.035 0.000 1.337 23 A CB -1.654 17.327 19.000 -0.030 0.000 1.111 23 A HN 2.186 nan 8.150 nan 0.000 0.569 24 G N 0.960 109.741 108.800 -0.031 0.000 2.730 24 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.686 24 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.686 24 G C 0.546 175.428 174.900 -0.030 0.000 1.343 24 G CA -0.032 45.052 45.100 -0.027 0.000 0.826 24 G HN 0.593 nan 8.290 nan 0.000 0.582 25 K N -0.233 120.152 120.400 -0.025 0.000 2.077 25 K HA -0.166 4.153 4.320 -0.002 0.000 0.213 25 K C 2.075 178.659 176.600 -0.026 0.000 1.051 25 K CA 1.849 58.121 56.287 -0.024 0.000 0.929 25 K CB -0.106 32.384 32.500 -0.017 0.000 0.715 25 K HN 0.352 nan 8.250 nan 0.000 0.451 26 R N -0.033 120.453 120.500 -0.024 0.000 2.507 26 R HA 0.157 4.496 4.340 -0.002 0.000 0.298 26 R C 0.402 176.686 176.300 -0.027 0.000 0.999 26 R CA -0.015 56.071 56.100 -0.024 0.000 1.082 26 R CB 0.978 31.267 30.300 -0.018 0.000 1.246 26 R HN 0.113 nan 8.270 nan 0.000 0.553 27 G N 1.824 110.605 108.800 -0.032 0.000 2.502 27 G HA2 0.458 4.417 3.960 -0.002 0.000 0.305 27 G HA3 0.458 4.417 3.960 -0.002 0.000 0.305 27 G C -2.491 172.383 174.900 -0.044 0.000 1.190 27 G CA -0.934 44.146 45.100 -0.034 0.000 0.933 27 G HN -0.091 nan 8.290 nan 0.000 0.503 28 P HA 0.145 nan 4.420 nan 0.000 0.272 28 P C -0.276 176.980 177.300 -0.073 0.000 1.240 28 P CA -0.434 62.633 63.100 -0.055 0.000 0.791 28 P CB 0.551 32.225 31.700 -0.044 0.000 0.978 29 Q N 0.689 120.429 119.800 -0.100 0.000 2.352 29 Q HA 0.220 4.559 4.340 -0.002 0.000 0.260 29 Q C -0.782 175.155 176.000 -0.106 0.000 0.976 29 Q CA -0.240 55.480 55.803 -0.138 0.000 0.881 29 Q CB 0.140 28.739 28.738 -0.232 0.000 1.235 29 Q HN 0.351 nan 8.270 nan 0.000 0.419 30 L N 4.464 125.630 121.223 -0.094 0.000 2.312 30 L HA 0.087 4.426 4.340 -0.002 0.000 0.281 30 L C 1.100 177.945 176.870 -0.041 0.000 1.070 30 L CA -0.498 54.309 54.840 -0.055 0.000 0.805 30 L CB 0.724 42.760 42.059 -0.038 0.000 1.174 30 L HN 0.774 nan 8.230 nan 0.000 0.434 31 L N 3.018 124.233 121.223 -0.013 0.000 2.127 31 L HA -0.227 4.112 4.340 -0.002 0.000 0.211 31 L C 2.400 179.298 176.870 0.048 0.000 1.089 31 L CA 1.772 56.625 54.840 0.022 0.000 0.757 31 L CB -0.503 41.571 42.059 0.025 0.000 0.899 31 L HN 0.838 nan 8.230 nan 0.000 0.434 32 Q N -1.476 118.345 119.800 0.035 0.000 2.515 32 Q HA -0.112 4.227 4.340 -0.002 0.000 0.212 32 Q C 0.220 176.264 176.000 0.073 0.000 0.970 32 Q CA 0.417 56.251 55.803 0.050 0.000 0.941 32 Q CB -0.578 28.181 28.738 0.035 0.000 0.998 32 Q HN 0.362 nan 8.270 nan 0.000 0.518 33 D N 1.957 122.403 120.400 0.076 0.000 2.441 33 D HA -0.007 4.632 4.640 -0.002 0.000 0.243 33 D C 1.149 177.571 176.300 0.204 0.000 1.257 33 D CA -0.061 54.016 54.000 0.130 0.000 1.027 33 D CB 1.189 42.042 40.800 0.089 0.000 1.084 33 D HN 0.244 nan 8.370 nan 0.000 0.514 34 V N 2.429 122.460 119.914 0.195 0.000 2.719 34 V HA -0.022 4.098 4.120 -0.002 0.000 0.252 34 V C 2.115 178.350 176.094 0.235 0.000 1.065 34 V CA 0.360 62.772 62.300 0.186 0.000 1.086 34 V CB -0.829 31.082 31.823 0.148 0.000 0.700 34 V HN 0.588 nan 8.190 nan 0.000 0.467 35 W N 0.605 121.963 121.300 0.097 0.000 2.388 35 W HA -0.215 4.445 4.660 -0.001 0.000 0.294 35 W C 2.249 178.819 176.519 0.086 0.000 1.212 35 W CA 1.530 58.920 57.345 0.074 0.000 1.271 35 W CB -0.291 29.213 29.460 0.074 0.000 1.126 35 W HN 0.398 nan 8.180 nan 0.000 0.535 36 F N 1.818 121.695 119.950 -0.121 0.000 2.069 36 F HA -0.266 4.260 4.527 -0.002 0.000 0.298 36 F C 2.237 177.901 175.800 -0.226 0.000 1.113 36 F CA 2.506 60.363 58.000 -0.239 0.000 1.214 36 F CB -0.911 38.036 39.000 -0.088 0.000 0.978 36 F HN -0.231 nan 8.300 nan 0.000 0.474 37 L N 0.172 121.336 121.223 -0.099 0.000 2.046 37 L HA -0.218 4.121 4.340 -0.002 0.000 0.208 37 L C 2.582 179.309 176.870 -0.238 0.000 1.077 37 L CA 1.996 56.734 54.840 -0.169 0.000 0.747 37 L CB -0.998 41.094 42.059 0.056 0.000 0.896 37 L HN 0.288 nan 8.230 nan 0.000 0.432 38 E N 0.712 120.806 120.200 -0.176 0.000 2.031 38 E HA -0.282 4.067 4.350 -0.002 0.000 0.193 38 E C 2.275 178.721 176.600 -0.256 0.000 0.994 38 E CA 1.363 57.702 56.400 -0.101 0.000 0.800 38 E CB 0.056 29.761 29.700 0.008 0.000 0.752 38 E HN 0.291 nan 8.360 nan 0.000 0.447 39 K N 0.074 120.044 120.400 -0.716 0.000 2.057 39 K HA -0.146 4.174 4.320 -0.002 0.000 0.207 39 K C 2.177 178.518 176.600 -0.431 0.000 1.049 39 K CA 1.023 56.831 56.287 -0.799 0.000 0.931 39 K CB 0.018 31.730 32.500 -1.314 0.000 0.714 39 K HN 0.175 nan 8.250 nan 0.000 0.440 40 L N 0.522 121.418 121.223 -0.544 0.000 2.109 40 L HA -0.042 4.297 4.340 -0.002 0.000 0.207 40 L C 2.529 179.324 176.870 -0.126 0.000 1.086 40 L CA 1.644 56.267 54.840 -0.361 0.000 0.760 40 L CB -1.330 40.311 42.059 -0.696 0.000 0.910 40 L HN 0.262 nan 8.230 nan 0.000 0.437 41 A N -1.202 121.524 122.820 -0.157 0.000 1.933 41 A HA -0.217 4.102 4.320 -0.002 0.000 0.218 41 A C 2.121 179.650 177.584 -0.091 0.000 1.175 41 A CA 1.211 53.189 52.037 -0.098 0.000 0.628 41 A CB -0.687 18.258 19.000 -0.092 0.000 0.814 41 A HN 0.463 nan 8.150 nan 0.000 0.444 42 H N -2.435 116.570 119.070 -0.108 0.000 2.363 42 H HA -0.106 4.449 4.556 -0.002 0.000 0.301 42 H C 2.017 177.311 175.328 -0.057 0.000 1.074 42 H CA 1.728 57.728 56.048 -0.079 0.000 1.354 42 H CB -0.353 29.366 29.762 -0.072 0.000 1.397 42 H HN 0.603 nan 8.280 nan 0.000 0.516 43 F N 2.700 122.616 119.950 -0.056 0.000 2.091 43 F HA -0.219 4.307 4.527 -0.002 0.000 0.299 43 F C 1.717 177.459 175.800 -0.096 0.000 1.103 43 F CA 1.481 59.424 58.000 -0.094 0.000 1.228 43 F CB -0.314 38.607 39.000 -0.131 0.000 0.984 43 F HN -0.022 nan 8.300 nan 0.000 0.477 44 D N 0.138 120.415 120.400 -0.204 0.000 2.351 44 D HA -0.114 4.525 4.640 -0.002 0.000 0.216 44 D C 1.589 177.730 176.300 -0.267 0.000 0.968 44 D CA 0.997 54.828 54.000 -0.282 0.000 0.899 44 D CB -0.235 40.496 40.800 -0.115 0.000 0.907 44 D HN 0.433 nan 8.370 nan 0.000 0.514 45 R N -0.144 120.215 120.500 -0.234 0.000 2.596 45 R HA 0.184 4.523 4.340 -0.002 0.000 0.369 45 R C 1.191 177.374 176.300 -0.196 0.000 1.042 45 R CA -0.109 55.875 56.100 -0.193 0.000 1.120 45 R CB 0.619 30.812 30.300 -0.178 0.000 1.353 45 R HN 0.124 nan 8.270 nan 0.000 0.564 46 E N 0.526 120.574 120.200 -0.253 0.000 2.150 46 E HA -0.063 4.286 4.350 -0.002 0.000 0.193 46 E C 0.252 176.699 176.600 -0.255 0.000 0.985 46 E CA 0.819 57.051 56.400 -0.279 0.000 0.814 46 E CB 0.304 29.829 29.700 -0.292 0.000 0.752 46 E HN -0.007 nan 8.360 nan 0.000 0.466 47 V N 3.076 122.886 119.914 -0.173 0.000 2.546 47 V HA 0.192 4.311 4.120 -0.002 0.000 0.284 47 V C 0.332 176.417 176.094 -0.015 0.000 1.050 47 V CA -0.327 61.932 62.300 -0.067 0.000 0.981 47 V CB 0.752 32.529 31.823 -0.077 0.000 0.990 47 V HN 0.127 nan 8.190 nan 0.000 0.474 48 I N 2.596 123.210 120.570 0.074 0.000 2.910 48 I HA 0.746 4.915 4.170 -0.002 0.000 0.310 48 I C -2.557 173.564 176.117 0.006 0.000 1.043 48 I CA -2.803 58.516 61.300 0.030 0.000 1.053 48 I CB 1.771 39.814 38.000 0.071 0.000 1.242 48 I HN 0.358 nan 8.210 nan 0.000 0.452 49 P HA 0.068 nan 4.420 nan 0.000 0.265 49 P C -0.839 176.469 177.300 0.014 0.000 1.193 49 P CA -0.046 63.048 63.100 -0.011 0.000 0.765 49 P CB 0.393 32.080 31.700 -0.022 0.000 0.823 50 E N 2.830 123.056 120.200 0.043 0.000 2.392 50 E HA 0.133 4.482 4.350 -0.002 0.000 0.256 50 E C -0.452 176.177 176.600 0.048 0.000 1.145 50 E CA -0.755 55.676 56.400 0.051 0.000 0.929 50 E CB 0.548 30.287 29.700 0.064 0.000 0.998 50 E HN 0.258 nan 8.360 nan 0.000 0.442 51 R N 0.966 121.494 120.500 0.046 0.000 2.585 51 R HA 0.024 4.363 4.340 -0.002 0.000 0.275 51 R C 0.471 176.810 176.300 0.065 0.000 1.018 51 R CA -0.255 55.872 56.100 0.046 0.000 1.072 51 R CB 0.298 30.635 30.300 0.061 0.000 0.953 51 R HN 0.443 nan 8.270 nan 0.000 0.419 55 A N 0.848 123.757 122.820 0.149 0.000 2.019 55 A HA -0.105 4.214 4.320 -0.002 0.000 0.219 55 A C 1.406 179.070 177.584 0.132 0.000 1.164 55 A CA 1.239 53.348 52.037 0.120 0.000 0.644 55 A CB 0.013 19.066 19.000 0.090 0.000 0.805 55 A HN 0.115 nan 8.150 nan 0.000 0.449 56 K N -0.028 120.451 120.400 0.132 0.000 2.234 56 K HA 0.536 4.855 4.320 -0.002 0.000 0.277 56 K C -0.090 176.623 176.600 0.188 0.000 1.038 56 K CA 0.640 57.017 56.287 0.150 0.000 0.888 56 K CB 0.842 33.412 32.500 0.116 0.000 1.091 56 K HN 0.322 nan 8.250 nan 0.000 0.467 57 G N 0.812 109.751 108.800 0.231 0.000 2.576 57 G HA2 0.526 4.485 3.960 -0.002 0.000 0.290 57 G HA3 0.526 4.485 3.960 -0.002 0.000 0.290 57 G C -1.526 173.552 174.900 0.298 0.000 1.442 57 G CA -0.723 44.505 45.100 0.213 0.000 0.792 57 G HN 0.475 nan 8.290 nan 0.000 0.491 58 S N -1.562 114.242 115.700 0.175 0.000 2.541 58 S HA 0.871 5.340 4.470 -0.002 0.000 0.280 58 S C -0.056 174.519 174.600 -0.042 0.000 1.112 58 S CA -0.196 58.148 58.200 0.240 0.000 0.925 58 S CB 1.979 65.427 63.200 0.414 0.000 1.067 58 S HN 1.384 nan 8.310 nan 0.000 0.479 59 G N 0.437 109.217 108.800 -0.034 0.000 2.574 59 G HA2 0.855 4.814 3.960 -0.002 0.000 0.299 59 G HA3 0.855 4.814 3.960 -0.002 0.000 0.299 59 G C -1.416 173.332 174.900 -0.252 0.000 1.298 59 G CA -0.637 44.237 45.100 -0.377 0.000 0.952 59 G HN 1.009 nan 8.290 nan 0.000 0.477 60 A N -0.024 122.459 122.820 -0.560 0.000 2.612 60 A HA 0.765 5.084 4.320 -0.002 0.000 0.293 60 A C -1.799 175.576 177.584 -0.348 0.000 1.075 60 A CA -0.749 51.150 52.037 -0.229 0.000 0.680 60 A CB 0.835 19.825 19.000 -0.016 0.000 1.279 60 A HN 0.663 nan 8.150 nan 0.000 0.411 61 Y N 0.101 120.452 120.300 0.085 0.000 2.403 61 Y HA 0.686 5.235 4.550 -0.001 0.000 0.323 61 Y C 1.215 177.131 175.900 0.027 0.000 1.226 61 Y CA 0.880 59.042 58.100 0.103 0.000 1.235 61 Y CB 2.015 40.562 38.460 0.145 0.000 1.248 61 Y HN 1.111 nan 8.280 nan 0.000 0.489 62 G N -0.519 108.409 108.800 0.214 0.000 2.650 62 G HA2 0.570 4.529 3.960 -0.002 0.000 0.310 62 G HA3 0.570 4.529 3.960 -0.002 0.000 0.310 62 G C -1.598 173.415 174.900 0.188 0.000 1.270 62 G CA -0.877 44.320 45.100 0.161 0.000 0.810 62 G HN 0.410 nan 8.290 nan 0.000 0.493 63 T N 0.285 114.983 114.554 0.240 0.000 2.971 63 T HA 0.517 4.866 4.350 -0.002 0.000 0.304 63 T C -1.704 173.249 174.700 0.422 0.000 1.038 63 T CA -0.233 62.034 62.100 0.278 0.000 1.007 63 T CB 1.768 70.744 68.868 0.180 0.000 1.055 63 T HN 0.587 nan 8.240 nan 0.000 0.451 64 F N 2.528 122.681 119.950 0.339 0.000 2.443 64 F HA 0.689 5.215 4.527 -0.002 0.000 0.335 64 F C -0.297 175.691 175.800 0.314 0.000 1.104 64 F CA -0.186 58.072 58.000 0.429 0.000 1.013 64 F CB 1.398 40.717 39.000 0.531 0.000 1.136 64 F HN 0.451 nan 8.300 nan 0.000 0.470 65 T N 5.463 119.665 114.554 -0.586 0.000 2.848 65 T HA 0.430 4.779 4.350 -0.002 0.000 0.285 65 T C -0.900 173.397 174.700 -0.672 0.000 0.995 65 T CA -0.619 61.235 62.100 -0.410 0.000 0.970 65 T CB 1.571 70.358 68.868 -0.135 0.000 0.976 65 T HN 0.402 nan 8.240 nan 0.000 0.441 66 V N 3.724 123.482 119.914 -0.261 0.000 2.555 66 V HA 0.258 4.377 4.120 -0.002 0.000 0.286 66 V C 1.563 177.625 176.094 -0.053 0.000 1.044 66 V CA 0.147 62.427 62.300 -0.033 0.000 1.026 66 V CB 0.740 32.677 31.823 0.191 0.000 0.981 66 V HN 1.191 nan 8.190 nan 0.000 0.480 67 T N 0.196 114.730 114.554 -0.034 0.000 2.959 67 T HA 0.266 4.615 4.350 -0.002 0.000 0.254 67 T C 0.362 174.826 174.700 -0.392 0.000 1.003 67 T CA 0.075 62.070 62.100 -0.176 0.000 0.950 67 T CB 0.075 68.842 68.868 -0.169 0.000 1.090 67 T HN 0.681 nan 8.240 nan 0.000 0.503 68 H N 0.298 119.385 119.070 0.029 0.000 2.865 68 H HA 0.644 5.199 4.556 -0.002 0.000 0.372 68 H C -1.481 173.862 175.328 0.024 0.000 1.173 68 H CA -0.933 55.128 56.048 0.022 0.000 1.147 68 H CB 1.430 31.201 29.762 0.015 0.000 1.805 68 H HN -0.017 nan 8.280 nan 0.000 0.553 69 D N 2.082 122.567 120.400 0.140 0.000 2.396 69 D HA 0.109 4.748 4.640 -0.002 0.000 0.225 69 D C 0.335 176.669 176.300 0.057 0.000 1.121 69 D CA -0.302 53.741 54.000 0.072 0.000 0.853 69 D CB 0.385 41.208 40.800 0.037 0.000 1.043 69 D HN 0.633 nan 8.370 nan 0.000 0.500 70 I N 0.965 121.552 120.570 0.028 0.000 3.856 70 I HA 0.161 4.330 4.170 -0.002 0.000 0.330 70 I C 1.444 177.526 176.117 -0.057 0.000 1.546 70 I CA -0.420 60.901 61.300 0.035 0.000 1.132 70 I CB 0.220 38.221 38.000 0.003 0.000 1.157 70 I HN 0.119 nan 8.210 nan 0.000 0.440 71 T N -2.323 112.186 114.554 -0.075 0.000 3.051 71 T HA -0.111 4.238 4.350 -0.002 0.000 0.269 71 T C 1.637 176.230 174.700 -0.179 0.000 1.127 71 T CA 0.961 63.002 62.100 -0.098 0.000 1.107 71 T CB -0.262 68.576 68.868 -0.049 0.000 0.898 71 T HN 0.505 nan 8.240 nan 0.000 0.517 72 K N -0.229 119.980 120.400 -0.319 0.000 2.211 72 K HA -0.078 4.241 4.320 -0.002 0.000 0.203 72 K C 1.062 177.303 176.600 -0.599 0.000 1.050 72 K CA 1.116 57.093 56.287 -0.517 0.000 0.945 72 K CB -0.080 31.942 32.500 -0.797 0.000 0.732 72 K HN 0.565 nan 8.250 nan 0.000 0.451 73 Y N -1.097 119.072 120.300 -0.220 0.000 2.535 73 Y HA 0.159 4.708 4.550 -0.002 0.000 0.266 73 Y C 0.832 176.642 175.900 -0.150 0.000 1.088 73 Y CA 0.092 57.997 58.100 -0.325 0.000 1.285 73 Y CB 0.836 39.038 38.460 -0.429 0.000 1.166 73 Y HN -0.179 nan 8.280 nan 0.000 0.525 74 T N 0.555 115.007 114.554 -0.171 0.000 2.952 74 T HA 0.274 4.623 4.350 -0.002 0.000 0.305 74 T C 0.117 174.730 174.700 -0.145 0.000 1.064 74 T CA -0.848 61.092 62.100 -0.267 0.000 1.008 74 T CB 1.091 69.435 68.868 -0.873 0.000 1.078 74 T HN 0.325 nan 8.240 nan 0.000 0.459 75 K N 2.847 123.198 120.400 -0.083 0.000 2.417 75 K HA 0.545 4.864 4.320 -0.002 0.000 0.196 75 K C 0.748 177.315 176.600 -0.055 0.000 1.023 75 K CA -0.337 55.919 56.287 -0.051 0.000 1.122 75 K CB 0.274 32.757 32.500 -0.028 0.000 0.850 75 K HN 0.484 nan 8.250 nan 0.000 0.521 76 A N 2.190 124.946 122.820 -0.107 0.000 2.546 76 A HA 0.037 4.356 4.320 -0.002 0.000 0.243 76 A C 0.794 178.285 177.584 -0.155 0.000 1.063 76 A CA -0.321 51.608 52.037 -0.181 0.000 0.757 76 A CB 0.396 19.178 19.000 -0.363 0.000 0.991 76 A HN 0.181 nan 8.150 nan 0.000 0.503 77 K N 2.442 122.764 120.400 -0.131 0.000 2.147 77 K HA -0.131 4.188 4.320 -0.002 0.000 0.205 77 K C 1.694 178.233 176.600 -0.101 0.000 1.049 77 K CA 1.305 57.548 56.287 -0.072 0.000 0.936 77 K CB -0.465 32.018 32.500 -0.030 0.000 0.722 77 K HN 0.866 nan 8.250 nan 0.000 0.446 78 I N 0.210 120.624 120.570 -0.261 0.000 2.315 78 I HA -0.264 3.905 4.170 -0.002 0.000 0.251 78 I C 0.658 176.688 176.117 -0.145 0.000 1.125 78 I CA 1.479 62.593 61.300 -0.311 0.000 1.392 78 I CB 0.078 37.686 38.000 -0.653 0.000 1.065 78 I HN -0.063 nan 8.210 nan 0.000 0.424 79 F N 0.416 120.378 119.950 0.019 0.000 2.641 79 F HA 0.159 4.685 4.527 -0.001 0.000 0.302 79 F C 2.428 178.242 175.800 0.023 0.000 1.098 79 F CA 0.280 58.313 58.000 0.055 0.000 1.318 79 F CB -0.830 38.146 39.000 -0.040 0.000 1.035 79 F HN 0.101 nan 8.300 nan 0.000 0.551 80 S N -1.179 114.607 115.700 0.143 0.000 2.423 80 S HA -0.051 4.418 4.470 -0.002 0.000 0.231 80 S C 0.134 174.779 174.600 0.074 0.000 1.014 80 S CA 0.692 58.940 58.200 0.080 0.000 0.965 80 S CB -0.326 62.898 63.200 0.040 0.000 0.785 80 S HN 0.272 nan 8.310 nan 0.000 0.495 81 D N -0.199 120.257 120.400 0.093 0.000 2.934 81 D HA 0.489 5.128 4.640 -0.002 0.000 0.230 81 D C -1.031 175.314 176.300 0.075 0.000 1.204 81 D CA -0.508 53.532 54.000 0.067 0.000 0.873 81 D CB 1.589 42.419 40.800 0.050 0.000 1.645 81 D HN 0.147 nan 8.370 nan 0.000 0.502 82 I N 1.985 122.582 120.570 0.046 0.000 2.683 82 I HA 0.226 4.395 4.170 -0.002 0.000 0.286 82 I C 1.622 177.748 176.117 0.015 0.000 1.175 82 I CA 0.895 62.208 61.300 0.022 0.000 1.429 82 I CB 0.301 38.293 38.000 -0.013 0.000 1.371 82 I HN 0.842 nan 8.210 nan 0.000 0.569 83 G N 4.653 113.457 108.800 0.006 0.000 2.217 83 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.246 83 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.246 83 G C 0.469 175.387 174.900 0.032 0.000 0.990 83 G CA -0.079 45.025 45.100 0.008 0.000 0.627 83 G HN 0.620 nan 8.290 nan 0.000 0.522 84 K N 1.440 121.875 120.400 0.059 0.000 2.416 84 K HA 0.386 4.705 4.320 -0.002 0.000 0.283 84 K C 0.139 176.809 176.600 0.116 0.000 1.037 84 K CA 0.224 56.565 56.287 0.090 0.000 0.995 84 K CB 0.154 32.722 32.500 0.113 0.000 0.938 84 K HN 0.282 nan 8.250 nan 0.000 0.475 85 K N 2.519 122.992 120.400 0.121 0.000 2.207 85 K HA 0.322 4.641 4.320 -0.002 0.000 0.255 85 K C -1.051 175.672 176.600 0.206 0.000 0.941 85 K CA -0.771 55.609 56.287 0.155 0.000 0.825 85 K CB 2.180 34.748 32.500 0.112 0.000 1.119 85 K HN 0.489 nan 8.250 nan 0.000 0.430 86 T N 1.522 116.256 114.554 0.300 0.000 2.928 86 T HA 0.171 4.520 4.350 -0.002 0.000 0.296 86 T C -1.030 173.874 174.700 0.340 0.000 1.000 86 T CA -0.929 61.360 62.100 0.316 0.000 0.989 86 T CB 1.238 70.330 68.868 0.372 0.000 1.005 86 T HN 0.410 nan 8.240 nan 0.000 0.442 87 D N 3.581 124.153 120.400 0.287 0.000 2.399 87 D HA 0.403 5.042 4.640 -0.002 0.000 0.241 87 D C 0.389 176.924 176.300 0.392 0.000 1.133 87 D CA 0.182 54.365 54.000 0.306 0.000 0.890 87 D CB 0.676 41.617 40.800 0.235 0.000 1.201 87 D HN 0.596 nan 8.370 nan 0.000 0.432 88 M N -0.324 119.455 119.600 0.299 0.000 2.622 88 M HA 0.623 5.102 4.480 -0.002 0.000 0.276 88 M C -1.751 174.616 176.300 0.111 0.000 1.265 88 M CA -1.107 54.186 55.300 -0.013 0.000 0.850 88 M CB 2.623 34.982 32.600 -0.402 0.000 1.720 88 M HN 0.186 nan 8.290 nan 0.000 0.465 89 F N 1.178 120.915 119.950 -0.356 0.000 2.551 89 F HA 0.910 5.436 4.527 -0.001 0.000 0.316 89 F C -1.644 173.824 175.800 -0.553 0.000 1.089 89 F CA -0.434 57.330 58.000 -0.395 0.000 0.915 89 F CB 2.049 40.839 39.000 -0.351 0.000 1.186 89 F HN 0.948 nan 8.300 nan 0.000 0.456 90 A N 5.926 127.880 122.820 -1.443 0.000 2.365 90 A HA 0.807 5.126 4.320 -0.002 0.000 0.318 90 A C -1.310 175.232 177.584 -1.738 0.000 1.091 90 A CA -0.870 50.275 52.037 -1.486 0.000 0.763 90 A CB 1.448 19.558 19.000 -1.482 0.000 1.248 90 A HN 0.871 nan 8.150 nan 0.000 0.442 91 R N 2.047 121.691 120.500 -1.427 0.000 2.439 91 R HA 0.635 4.974 4.340 -0.002 0.000 0.310 91 R C -1.799 173.810 176.300 -1.152 0.000 0.955 91 R CA -0.372 55.073 56.100 -1.092 0.000 0.853 91 R CB 0.829 30.842 30.300 -0.479 0.000 1.171 91 R HN 0.626 nan 8.270 nan 0.000 0.449 92 F N 1.862 121.373 119.950 -0.732 0.000 2.432 92 F HA 0.552 5.078 4.527 -0.001 0.000 0.329 92 F C 0.451 175.856 175.800 -0.658 0.000 1.076 92 F CA -0.445 57.014 58.000 -0.901 0.000 1.018 92 F CB 2.178 40.214 39.000 -1.608 0.000 1.201 92 F HN 0.576 nan 8.300 nan 0.000 0.489 93 S N -1.039 114.571 115.700 -0.150 0.000 2.587 93 S HA 0.574 5.043 4.470 -0.002 0.000 0.269 93 S C -0.625 174.124 174.600 0.247 0.000 1.154 93 S CA -0.949 57.327 58.200 0.127 0.000 0.824 93 S CB 1.232 64.539 63.200 0.179 0.000 1.118 93 S HN 0.747 nan 8.310 nan 0.000 0.462 94 T N -1.123 113.548 114.554 0.195 0.000 2.865 94 T HA 0.671 5.020 4.350 -0.002 0.000 0.302 94 T C 0.862 175.505 174.700 -0.096 0.000 1.078 94 T CA -0.040 62.115 62.100 0.091 0.000 0.942 94 T CB 0.232 69.137 68.868 0.062 0.000 1.387 94 T HN 0.660 nan 8.240 nan 0.000 0.557 95 V N -0.351 119.467 119.914 -0.159 0.000 2.948 95 V HA 0.343 4.462 4.120 -0.002 0.000 0.234 95 V C 2.726 178.746 176.094 -0.123 0.000 1.205 95 V CA 0.733 62.820 62.300 -0.355 0.000 1.234 95 V CB -0.731 30.955 31.823 -0.229 0.000 1.020 95 V HN 1.008 nan 8.190 nan 0.000 0.491 96 A N 0.486 123.275 122.820 -0.053 0.000 1.975 96 A HA 0.343 4.662 4.320 -0.002 0.000 0.215 96 A C 1.573 179.147 177.584 -0.017 0.000 1.170 96 A CA 0.955 52.970 52.037 -0.037 0.000 0.656 96 A CB -0.790 18.182 19.000 -0.046 0.000 0.821 96 A HN 0.554 nan 8.150 nan 0.000 0.449 97 G N 0.476 109.274 108.800 -0.003 0.000 2.441 97 G HA2 0.414 4.373 3.960 -0.002 0.000 0.243 97 G HA3 0.414 4.373 3.960 -0.002 0.000 0.243 97 G C -0.232 174.684 174.900 0.027 0.000 1.281 97 G CA -0.234 44.872 45.100 0.011 0.000 0.854 97 G HN 0.444 nan 8.290 nan 0.000 0.560 98 E N 0.363 120.578 120.200 0.026 0.000 2.620 98 E HA 0.284 4.633 4.350 -0.002 0.000 0.255 98 E C 0.796 177.427 176.600 0.051 0.000 1.346 98 E CA -0.470 55.952 56.400 0.037 0.000 1.013 98 E CB 0.509 30.224 29.700 0.026 0.000 1.131 98 E HN 0.468 nan 8.360 nan 0.000 0.608 99 R N -0.029 120.507 120.500 0.060 0.000 2.538 99 R HA 0.163 4.502 4.340 -0.002 0.000 0.282 99 R C 0.840 177.170 176.300 0.049 0.000 1.009 99 R CA 1.436 57.578 56.100 0.070 0.000 1.063 99 R CB -0.274 30.069 30.300 0.072 0.000 0.945 99 R HN 0.766 nan 8.270 nan 0.000 0.414 100 G N 1.771 110.598 108.800 0.045 0.000 2.268 100 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.240 100 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.240 100 G C 0.243 175.158 174.900 0.026 0.000 1.010 100 G CA -0.058 45.060 45.100 0.030 0.000 0.618 100 G HN 0.904 nan 8.290 nan 0.000 0.516 101 A N 0.683 123.520 122.820 0.029 0.000 2.448 101 A HA 0.711 5.030 4.320 -0.002 0.000 0.239 101 A C 1.200 178.796 177.584 0.019 0.000 1.080 101 A CA 1.147 53.196 52.037 0.021 0.000 0.779 101 A CB 0.083 19.095 19.000 0.019 0.000 1.026 101 A HN 2.196 nan 8.150 nan 0.000 0.499 102 A N 1.037 123.862 122.820 0.008 0.000 2.511 102 A HA 0.281 4.600 4.320 -0.002 0.000 0.242 102 A C 0.766 178.335 177.584 -0.026 0.000 1.069 102 A CA 0.194 52.230 52.037 -0.003 0.000 0.763 102 A CB -0.072 18.926 19.000 -0.005 0.000 1.001 102 A HN 0.816 nan 8.150 nan 0.000 0.498 103 D N 2.140 122.511 120.400 -0.048 0.000 2.117 103 D HA -0.059 4.580 4.640 -0.002 0.000 0.197 103 D C 1.389 177.476 176.300 -0.354 0.000 0.987 103 D CA 2.030 55.932 54.000 -0.162 0.000 0.829 103 D CB -0.093 40.618 40.800 -0.148 0.000 0.961 103 D HN 0.649 nan 8.370 nan 0.000 0.460 104 A N 1.204 123.885 122.820 -0.231 0.000 3.202 104 A HA 0.154 4.473 4.320 -0.002 0.000 0.258 104 A C 0.245 177.787 177.584 -0.070 0.000 1.572 104 A CA -0.144 51.782 52.037 -0.185 0.000 1.241 104 A CB -0.321 18.676 19.000 -0.005 0.000 1.127 104 A HN 0.001 nan 8.150 nan 0.000 0.648 105 E N 0.120 120.278 120.200 -0.070 0.000 2.250 105 E HA 0.284 4.633 4.350 -0.002 0.000 0.265 105 E C -0.078 176.537 176.600 0.025 0.000 1.033 105 E CA -0.929 55.468 56.400 -0.006 0.000 0.888 105 E CB 1.438 31.140 29.700 0.002 0.000 1.151 105 E HN 0.505 nan 8.360 nan 0.000 0.412 106 R N 2.036 122.572 120.500 0.059 0.000 2.288 106 R HA 0.075 4.414 4.340 -0.002 0.000 0.330 106 R C -1.115 175.254 176.300 0.115 0.000 1.069 106 R CA 0.489 56.646 56.100 0.095 0.000 0.941 106 R CB 0.168 30.539 30.300 0.119 0.000 0.998 106 R HN 0.384 nan 8.270 nan 0.000 0.452 107 D N 3.323 123.799 120.400 0.127 0.000 2.766 107 D HA 0.132 4.771 4.640 -0.002 0.000 0.244 107 D C -0.503 175.892 176.300 0.159 0.000 1.198 107 D CA -0.569 53.517 54.000 0.144 0.000 0.739 107 D CB 1.034 41.891 40.800 0.096 0.000 1.379 107 D HN 0.402 nan 8.370 nan 0.000 0.437 108 I N 1.728 122.411 120.570 0.189 0.000 2.872 108 I HA 0.008 4.177 4.170 -0.002 0.000 0.291 108 I C 0.768 177.009 176.117 0.207 0.000 1.216 108 I CA 0.266 61.688 61.300 0.203 0.000 1.424 108 I CB 0.293 38.452 38.000 0.265 0.000 1.351 108 I HN 0.040 nan 8.210 nan 0.000 0.592 109 R N 4.026 124.684 120.500 0.263 0.000 2.445 109 R HA 0.407 4.746 4.340 -0.002 0.000 0.308 109 R C -0.131 176.385 176.300 0.360 0.000 0.961 109 R CA -0.782 55.505 56.100 0.310 0.000 0.862 109 R CB 1.444 31.969 30.300 0.374 0.000 1.144 109 R HN 0.782 nan 8.270 nan 0.000 0.447 110 G N 1.202 110.234 108.800 0.388 0.000 2.442 110 G HA2 0.276 4.235 3.960 -0.002 0.000 0.249 110 G HA3 0.276 4.235 3.960 -0.002 0.000 0.249 110 G C -0.965 174.028 174.900 0.155 0.000 1.263 110 G CA -0.067 45.215 45.100 0.303 0.000 0.846 110 G HN 0.449 nan 8.290 nan 0.000 0.555 111 F N 1.946 121.822 119.950 -0.123 0.000 2.809 111 F HA 0.464 4.990 4.527 -0.001 0.000 0.369 111 F C 0.117 175.583 175.800 -0.557 0.000 1.225 111 F CA -0.807 57.061 58.000 -0.221 0.000 1.201 111 F CB 1.386 40.332 39.000 -0.089 0.000 1.527 111 F HN 0.395 nan 8.300 nan 0.000 0.565 112 S N 5.320 120.529 115.700 -0.819 0.000 2.437 112 S HA 0.820 5.289 4.470 -0.002 0.000 0.305 112 S C -0.823 172.972 174.600 -1.342 0.000 1.109 112 S CA -0.412 57.091 58.200 -1.162 0.000 1.099 112 S CB 0.586 62.788 63.200 -1.663 0.000 1.004 112 S HN 0.507 nan 8.310 nan 0.000 0.475 113 L N 4.183 124.800 121.223 -1.010 0.000 2.386 113 L HA 0.639 4.978 4.340 -0.002 0.000 0.271 113 L C -0.358 176.108 176.870 -0.674 0.000 0.993 113 L CA -0.765 53.486 54.840 -0.982 0.000 0.819 113 L CB 2.028 43.311 42.059 -1.294 0.000 1.294 113 L HN 0.450 nan 8.230 nan 0.000 0.414 114 K N 2.751 122.739 120.400 -0.686 0.000 2.502 114 K HA 0.550 4.869 4.320 -0.002 0.000 0.254 114 K C -1.742 174.299 176.600 -0.931 0.000 0.947 114 K CA -0.421 55.485 56.287 -0.636 0.000 0.834 114 K CB 1.043 33.209 32.500 -0.557 0.000 1.112 114 K HN 0.339 nan 8.250 nan 0.000 0.427 115 F N 3.792 123.439 119.950 -0.505 0.000 2.411 115 F HA 0.296 4.822 4.527 -0.002 0.000 0.352 115 F C -0.363 175.279 175.800 -0.263 0.000 1.123 115 F CA -0.789 57.009 58.000 -0.336 0.000 1.044 115 F CB 0.833 39.724 39.000 -0.181 0.000 1.135 115 F HN 0.423 nan 8.300 nan 0.000 0.461 116 Y N 1.759 122.145 120.300 0.143 0.000 2.570 116 Y HA 0.183 4.732 4.550 -0.001 0.000 0.336 116 Y C 1.130 177.089 175.900 0.100 0.000 1.284 116 Y CA -0.853 57.302 58.100 0.091 0.000 1.761 116 Y CB -0.667 37.826 38.460 0.054 0.000 1.724 116 Y HN 0.549 nan 8.280 nan 0.000 0.455 117 T N -2.515 112.152 114.554 0.187 0.000 2.847 117 T HA 0.093 4.442 4.350 -0.002 0.000 0.279 117 T C 1.211 175.960 174.700 0.081 0.000 0.984 117 T CA -0.530 61.637 62.100 0.112 0.000 0.988 117 T CB 1.127 70.014 68.868 0.033 0.000 1.040 117 T HN 0.716 nan 8.240 nan 0.000 0.528 118 E N -0.178 120.051 120.200 0.048 0.000 2.427 118 E HA -0.051 4.298 4.350 -0.002 0.000 0.196 118 E C 0.824 177.431 176.600 0.012 0.000 1.028 118 E CA 0.692 57.114 56.400 0.037 0.000 0.864 118 E CB -0.035 29.686 29.700 0.035 0.000 0.813 118 E HN 0.833 nan 8.360 nan 0.000 0.514 119 E N 0.762 120.955 120.200 -0.011 0.000 2.736 119 E HA 0.304 4.654 4.350 -0.002 0.000 0.208 119 E C -0.171 176.393 176.600 -0.059 0.000 0.996 119 E CA -0.024 56.339 56.400 -0.062 0.000 1.104 119 E CB 1.179 30.830 29.700 -0.083 0.000 1.111 119 E HN 0.369 nan 8.360 nan 0.000 0.455 120 G N 1.332 110.132 108.800 -0.001 0.000 2.459 120 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.685 120 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.685 120 G C -1.042 173.900 174.900 0.070 0.000 1.303 120 G CA -1.130 43.987 45.100 0.028 0.000 0.907 120 G HN 0.225 nan 8.290 nan 0.000 0.632 121 N N -0.035 118.711 118.700 0.076 0.000 2.442 121 N HA 0.311 5.050 4.740 -0.002 0.000 0.265 121 N C -0.498 175.085 175.510 0.121 0.000 1.138 121 N CA -0.158 52.924 53.050 0.052 0.000 0.956 121 N CB 0.810 39.284 38.487 -0.022 0.000 1.067 121 N HN 0.566 nan 8.380 nan 0.000 0.474 122 W N 4.598 125.862 121.300 -0.060 0.000 2.342 122 W HA 0.242 4.901 4.660 -0.002 0.000 0.310 122 W C -1.012 175.500 176.519 -0.012 0.000 1.128 122 W CA -1.032 56.291 57.345 -0.037 0.000 1.322 122 W CB 0.143 29.555 29.460 -0.080 0.000 1.251 122 W HN 0.408 nan 8.180 nan 0.000 0.439 123 D N 6.001 126.388 120.400 -0.021 0.000 2.274 123 D HA 0.204 4.843 4.640 -0.002 0.000 0.239 123 D C -0.986 175.110 176.300 -0.341 0.000 1.104 123 D CA -0.296 53.597 54.000 -0.177 0.000 0.840 123 D CB 1.862 42.651 40.800 -0.018 0.000 1.100 123 D HN 0.358 nan 8.370 nan 0.000 0.477 124 L N 2.391 123.279 121.223 -0.557 0.000 2.366 124 L HA 0.471 4.810 4.340 -0.002 0.000 0.266 124 L C -0.516 176.113 176.870 -0.401 0.000 1.010 124 L CA -0.708 53.835 54.840 -0.496 0.000 0.879 124 L CB 1.166 42.785 42.059 -0.734 0.000 1.228 124 L HN 0.357 nan 8.230 nan 0.000 0.439 125 A N 4.146 126.789 122.820 -0.295 0.000 2.807 125 A HA 0.667 4.986 4.320 -0.002 0.000 0.307 125 A C 0.613 178.087 177.584 -0.182 0.000 1.532 125 A CA 0.229 52.057 52.037 -0.349 0.000 1.215 125 A CB -0.760 18.031 19.000 -0.348 0.000 1.127 125 A HN 0.769 nan 8.150 nan 0.000 0.543 126 G N 1.137 109.847 108.800 -0.150 0.000 2.557 126 G HA2 0.525 4.484 3.960 -0.002 0.000 0.302 126 G HA3 0.525 4.484 3.960 -0.002 0.000 0.302 126 G C -0.367 174.579 174.900 0.076 0.000 1.311 126 G CA -0.588 44.521 45.100 0.014 0.000 1.030 126 G HN 0.575 nan 8.290 nan 0.000 0.509 127 N N -0.831 117.969 118.700 0.167 0.000 2.469 127 N HA 0.200 4.939 4.740 -0.002 0.000 0.286 127 N C 0.378 176.088 175.510 0.334 0.000 1.275 127 N CA -0.755 52.450 53.050 0.259 0.000 0.790 127 N CB 1.494 40.126 38.487 0.242 0.000 1.446 127 N HN 0.530 nan 8.380 nan 0.000 0.501 128 N N -1.057 117.866 118.700 0.372 0.000 2.421 128 N HA -0.026 4.714 4.740 -0.002 0.000 0.201 128 N C -0.410 175.392 175.510 0.486 0.000 1.198 128 N CA 0.108 53.412 53.050 0.423 0.000 0.838 128 N CB -0.011 38.708 38.487 0.387 0.000 1.011 128 N HN 0.407 nan 8.380 nan 0.000 0.463 129 T N -0.337 114.426 114.554 0.349 0.000 2.916 129 T HA 0.374 4.723 4.350 -0.002 0.000 0.305 129 T C -2.532 171.868 174.700 -0.501 0.000 1.119 129 T CA -1.675 60.360 62.100 -0.109 0.000 1.008 129 T CB 2.214 71.010 68.868 -0.120 0.000 1.129 129 T HN -0.191 nan 8.240 nan 0.000 0.480 130 P HA 0.143 nan 4.420 nan 0.000 0.241 130 P C 0.393 177.405 177.300 -0.481 0.000 1.191 130 P CA 0.369 62.908 63.100 -0.936 0.000 0.771 130 P CB -0.109 30.986 31.700 -1.009 0.000 0.929 131 V N -4.939 114.721 119.914 -0.423 0.000 3.156 131 V HA 0.744 4.863 4.120 -0.002 0.000 0.311 131 V C -0.888 175.105 176.094 -0.168 0.000 1.208 131 V CA -1.211 60.892 62.300 -0.328 0.000 1.063 131 V CB 2.145 33.664 31.823 -0.506 0.000 1.098 131 V HN -0.129 nan 8.190 nan 0.000 0.452 132 F N -1.043 118.715 119.950 -0.320 0.000 2.675 132 F HA 0.687 5.214 4.527 -0.001 0.000 0.324 132 F C 0.521 176.154 175.800 -0.278 0.000 1.106 132 F CA -1.451 56.373 58.000 -0.293 0.000 0.970 132 F CB 1.818 40.770 39.000 -0.080 0.000 1.385 132 F HN 0.464 nan 8.300 nan 0.000 0.489 133 F N 1.251 120.808 119.950 -0.655 0.000 2.293 133 F HA 0.047 4.573 4.527 -0.002 0.000 0.300 133 F C 0.431 176.153 175.800 -0.129 0.000 1.086 133 F CA 0.912 58.652 58.000 -0.433 0.000 1.375 133 F CB -0.208 38.478 39.000 -0.523 0.000 1.045 133 F HN -0.076 nan 8.300 nan 0.000 0.516 134 L N -0.774 120.613 121.223 0.274 0.000 2.341 134 L HA 0.460 4.799 4.340 -0.002 0.000 0.267 134 L C 0.888 177.871 176.870 0.188 0.000 1.009 134 L CA -0.838 54.166 54.840 0.273 0.000 0.819 134 L CB 2.151 44.476 42.059 0.444 0.000 1.323 134 L HN -0.204 nan 8.230 nan 0.000 0.425 135 R N -0.397 120.112 120.500 0.016 0.000 2.254 135 R HA 0.151 4.490 4.340 -0.002 0.000 0.193 135 R C -0.348 175.927 176.300 -0.042 0.000 0.929 135 R CA 0.230 56.271 56.100 -0.098 0.000 1.038 135 R CB 0.535 30.564 30.300 -0.452 0.000 1.009 135 R HN 0.587 nan 8.270 nan 0.000 0.512 136 D N 0.043 120.464 120.400 0.034 0.000 2.896 136 D HA 0.146 4.785 4.640 -0.002 0.000 0.241 136 D C -2.077 174.338 176.300 0.191 0.000 1.188 136 D CA -2.000 52.070 54.000 0.117 0.000 0.879 136 D CB 2.692 43.591 40.800 0.165 0.000 1.553 136 D HN -0.198 nan 8.370 nan 0.000 0.515 137 P HA -0.039 nan 4.420 nan 0.000 0.226 137 P C 1.837 179.270 177.300 0.222 0.000 1.153 137 P CA 0.300 63.517 63.100 0.195 0.000 0.777 137 P CB 0.669 32.438 31.700 0.115 0.000 0.794 138 L N -0.380 120.959 121.223 0.193 0.000 2.127 138 L HA -0.136 4.203 4.340 -0.002 0.000 0.211 138 L C 2.294 179.282 176.870 0.197 0.000 1.089 138 L CA 1.361 56.308 54.840 0.178 0.000 0.757 138 L CB -0.611 41.544 42.059 0.160 0.000 0.899 138 L HN -0.092 nan 8.230 nan 0.000 0.434 139 K N -0.855 119.695 120.400 0.251 0.000 2.525 139 K HA -0.061 4.258 4.320 -0.002 0.000 0.192 139 K C 1.744 178.504 176.600 0.267 0.000 1.029 139 K CA 0.558 57.020 56.287 0.292 0.000 1.029 139 K CB -0.216 32.502 32.500 0.363 0.000 0.814 139 K HN 0.187 nan 8.250 nan 0.000 0.503 140 F N 2.721 122.758 119.950 0.145 0.000 2.102 140 F HA -0.087 4.439 4.527 -0.002 0.000 0.298 140 F C -0.930 174.843 175.800 -0.044 0.000 1.105 140 F CA 1.059 59.131 58.000 0.120 0.000 1.239 140 F CB -0.793 38.283 39.000 0.128 0.000 0.991 140 F HN 0.030 nan 8.300 nan 0.000 0.474 141 P HA -0.147 nan 4.420 nan 0.000 0.218 141 P C 1.094 177.965 177.300 -0.715 0.000 1.148 141 P CA 1.807 64.695 63.100 -0.354 0.000 0.822 141 P CB -0.097 31.468 31.700 -0.225 0.000 0.784 142 D N -0.655 119.469 120.400 -0.461 0.000 2.117 142 D HA -0.138 4.501 4.640 -0.002 0.000 0.197 142 D C 1.943 177.628 176.300 -1.024 0.000 0.987 142 D CA 0.971 54.621 54.000 -0.584 0.000 0.829 142 D CB -0.621 40.013 40.800 -0.277 0.000 0.961 142 D HN 0.087 nan 8.370 nan 0.000 0.460 143 L N 1.919 122.627 121.223 -0.858 0.000 2.012 143 L HA -0.179 4.160 4.340 -0.002 0.000 0.210 143 L C 1.860 178.341 176.870 -0.650 0.000 1.073 143 L CA 1.666 56.043 54.840 -0.771 0.000 0.748 143 L CB -0.854 41.018 42.059 -0.312 0.000 0.891 143 L HN -0.050 nan 8.230 nan 0.000 0.431 144 N N -0.404 117.922 118.700 -0.624 0.000 2.061 144 N HA -0.298 4.441 4.740 -0.002 0.000 0.193 144 N C 1.923 177.281 175.510 -0.254 0.000 1.030 144 N CA 2.462 55.265 53.050 -0.411 0.000 0.856 144 N CB -0.373 37.908 38.487 -0.344 0.000 1.023 144 N HN 0.711 nan 8.380 nan 0.000 0.424 145 H N -0.566 118.292 119.070 -0.354 0.000 2.457 145 H HA 0.064 4.619 4.556 -0.002 0.000 0.294 145 H C 1.937 177.053 175.328 -0.353 0.000 1.064 145 H CA 0.791 56.659 56.048 -0.299 0.000 1.330 145 H CB 0.158 29.769 29.762 -0.252 0.000 1.395 145 H HN 0.410 nan 8.280 nan 0.000 0.541 146 A N 0.890 123.463 122.820 -0.412 0.000 1.930 146 A HA -0.067 4.252 4.320 -0.002 0.000 0.215 146 A C 2.416 179.730 177.584 -0.450 0.000 1.176 146 A CA 1.258 53.014 52.037 -0.468 0.000 0.632 146 A CB -0.456 18.120 19.000 -0.707 0.000 0.819 146 A HN 0.327 nan 8.150 nan 0.000 0.445 147 V N -2.997 116.648 119.914 -0.448 0.000 3.354 147 V HA 0.202 4.321 4.120 -0.002 0.000 0.258 147 V C 0.877 176.824 176.094 -0.244 0.000 1.159 147 V CA 0.679 62.738 62.300 -0.401 0.000 1.125 147 V CB -0.502 31.089 31.823 -0.386 0.000 0.774 147 V HN 0.346 nan 8.190 nan 0.000 0.464 148 K N 0.394 120.679 120.400 -0.191 0.000 2.727 148 K HA 0.516 4.835 4.320 -0.002 0.000 0.299 148 K C -0.110 176.424 176.600 -0.111 0.000 0.996 148 K CA -1.045 55.170 56.287 -0.120 0.000 1.212 148 K CB 0.463 32.915 32.500 -0.079 0.000 1.529 148 K HN 0.175 nan 8.250 nan 0.000 0.646 149 R N 1.585 122.035 120.500 -0.083 0.000 2.438 149 R HA 0.039 4.378 4.340 -0.002 0.000 0.287 149 R C -0.589 175.656 176.300 -0.091 0.000 1.077 149 R CA -0.178 55.876 56.100 -0.076 0.000 1.034 149 R CB 0.416 30.682 30.300 -0.057 0.000 0.993 149 R HN 0.522 nan 8.270 nan 0.000 0.459 150 D N 2.884 123.234 120.400 -0.084 0.000 2.443 150 D HA 0.014 4.653 4.640 -0.002 0.000 0.239 150 D C -1.456 174.793 176.300 -0.085 0.000 1.136 150 D CA -1.357 52.591 54.000 -0.086 0.000 0.879 150 D CB 1.040 41.799 40.800 -0.067 0.000 1.195 150 D HN 0.186 nan 8.370 nan 0.000 0.443 151 P HA -0.139 nan 4.420 nan 0.000 0.218 151 P C 0.978 178.237 177.300 -0.067 0.000 1.148 151 P CA 1.098 64.141 63.100 -0.095 0.000 0.822 151 P CB 0.177 31.814 31.700 -0.105 0.000 0.784 152 R N -0.808 119.659 120.500 -0.056 0.000 2.103 152 R HA -0.018 4.321 4.340 -0.002 0.000 0.212 152 R C 2.126 178.404 176.300 -0.036 0.000 1.107 152 R CA 1.707 57.782 56.100 -0.042 0.000 1.025 152 R CB -0.650 29.629 30.300 -0.035 0.000 0.929 152 R HN 0.166 nan 8.270 nan 0.000 0.456 153 T N -1.687 112.845 114.554 -0.037 0.000 3.023 153 T HA -0.062 4.288 4.350 -0.002 0.000 0.266 153 T C 0.812 175.494 174.700 -0.030 0.000 1.093 153 T CA 0.979 63.061 62.100 -0.030 0.000 1.129 153 T CB -0.299 68.552 68.868 -0.029 0.000 0.899 153 T HN 0.450 nan 8.240 nan 0.000 0.491 154 N N 0.329 119.006 118.700 -0.038 0.000 2.725 154 N HA -0.148 4.591 4.740 -0.002 0.000 0.249 154 N C -0.699 174.791 175.510 -0.033 0.000 1.103 154 N CA 0.850 53.878 53.050 -0.037 0.000 0.707 154 N CB -1.678 36.792 38.487 -0.029 0.000 1.043 154 N HN 0.714 nan 8.380 nan 0.000 0.553 155 M N -0.232 119.346 119.600 -0.037 0.000 2.593 155 M HA 0.396 4.875 4.480 -0.002 0.000 0.290 155 M C 0.186 176.458 176.300 -0.047 0.000 1.244 155 M CA -0.795 54.485 55.300 -0.034 0.000 0.857 155 M CB 2.051 34.636 32.600 -0.024 0.000 1.738 155 M HN -0.089 nan 8.290 nan 0.000 0.461 156 R N 0.805 121.276 120.500 -0.048 0.000 2.679 156 R HA 0.218 4.557 4.340 -0.002 0.000 0.268 156 R C -0.178 176.086 176.300 -0.060 0.000 1.044 156 R CA 0.094 56.153 56.100 -0.069 0.000 1.105 156 R CB 0.546 30.804 30.300 -0.070 0.000 0.989 156 R HN 0.607 nan 8.270 nan 0.000 0.447 157 S N 1.002 116.653 115.700 -0.083 0.000 2.640 157 S HA 0.351 4.820 4.470 -0.002 0.000 0.320 157 S C 0.817 175.386 174.600 -0.053 0.000 1.097 157 S CA -0.316 57.849 58.200 -0.058 0.000 1.092 157 S CB 1.658 64.820 63.200 -0.063 0.000 0.988 157 S HN 0.675 nan 8.310 nan 0.000 0.470 158 A N 5.757 128.586 122.820 0.015 0.000 1.908 158 A HA -0.098 4.221 4.320 -0.002 0.000 0.218 158 A C 2.212 179.891 177.584 0.158 0.000 1.181 158 A CA 1.570 53.682 52.037 0.125 0.000 0.627 158 A CB -0.625 18.470 19.000 0.158 0.000 0.818 158 A HN 0.776 nan 8.150 nan 0.000 0.445 159 K N 0.339 120.788 120.400 0.081 0.000 2.032 159 K HA -0.189 4.130 4.320 -0.002 0.000 0.209 159 K C 1.739 178.361 176.600 0.037 0.000 1.048 159 K CA 2.068 58.400 56.287 0.075 0.000 0.927 159 K CB -0.658 31.865 32.500 0.039 0.000 0.712 159 K HN 0.705 nan 8.250 nan 0.000 0.441 160 N N 0.769 119.451 118.700 -0.031 0.000 2.069 160 N HA -0.184 4.555 4.740 -0.002 0.000 0.191 160 N C 1.813 177.228 175.510 -0.159 0.000 1.031 160 N CA 1.100 54.101 53.050 -0.081 0.000 0.852 160 N CB -0.221 38.192 38.487 -0.123 0.000 1.018 160 N HN 0.243 nan 8.380 nan 0.000 0.423 161 N N 0.328 118.851 118.700 -0.295 0.000 2.069 161 N HA -0.151 4.588 4.740 -0.002 0.000 0.191 161 N C 1.288 176.370 175.510 -0.713 0.000 1.031 161 N CA 1.355 53.993 53.050 -0.686 0.000 0.852 161 N CB -0.208 37.753 38.487 -0.877 0.000 1.018 161 N HN 0.347 nan 8.380 nan 0.000 0.423 162 W N 0.849 121.998 121.300 -0.252 0.000 2.523 162 W HA 0.023 4.682 4.660 -0.001 0.000 0.278 162 W C 2.212 178.748 176.519 0.028 0.000 1.236 162 W CA 0.342 57.649 57.345 -0.063 0.000 1.306 162 W CB -0.426 29.023 29.460 -0.018 0.000 1.101 162 W HN 0.107 nan 8.180 nan 0.000 0.577 163 D N 0.055 120.576 120.400 0.202 0.000 2.116 163 D HA -0.281 4.358 4.640 -0.002 0.000 0.193 163 D C 1.877 178.274 176.300 0.161 0.000 0.998 163 D CA 1.516 55.612 54.000 0.160 0.000 0.836 163 D CB -0.563 40.302 40.800 0.109 0.000 0.951 163 D HN 0.075 nan 8.370 nan 0.000 0.449 164 F N -0.084 119.836 119.950 -0.050 0.000 2.075 164 F HA -0.123 4.403 4.527 -0.002 0.000 0.297 164 F C 1.967 177.804 175.800 0.061 0.000 1.113 164 F CA 1.495 59.461 58.000 -0.057 0.000 1.218 164 F CB -0.571 38.311 39.000 -0.197 0.000 0.984 164 F HN 0.038 nan 8.300 nan 0.000 0.472 165 W N 1.124 122.319 121.300 -0.175 0.000 2.338 165 W HA -0.198 4.461 4.660 -0.002 0.000 0.304 165 W C 2.893 179.359 176.519 -0.088 0.000 1.212 165 W CA 2.580 59.759 57.345 -0.276 0.000 1.264 165 W CB -1.911 27.321 29.460 -0.380 0.000 1.142 165 W HN 0.206 nan 8.180 nan 0.000 0.512 166 T N -3.514 111.237 114.554 0.328 0.000 3.072 166 T HA -0.042 4.307 4.350 -0.002 0.000 0.266 166 T C 1.590 176.444 174.700 0.255 0.000 1.127 166 T CA 1.350 63.675 62.100 0.376 0.000 1.107 166 T CB -0.406 68.682 68.868 0.367 0.000 0.910 166 T HN -0.077 nan 8.240 nan 0.000 0.513 167 S N 0.890 116.638 115.700 0.079 0.000 2.558 167 S HA 0.352 4.821 4.470 -0.002 0.000 0.217 167 S C 0.466 175.009 174.600 -0.095 0.000 0.975 167 S CA -0.035 58.169 58.200 0.007 0.000 0.912 167 S CB -0.184 63.001 63.200 -0.026 0.000 0.776 167 S HN 0.502 nan 8.310 nan 0.000 0.526 168 L N 2.487 123.608 121.223 -0.170 0.000 2.408 168 L HA 0.315 4.654 4.340 -0.002 0.000 0.257 168 L C -1.953 174.732 176.870 -0.309 0.000 1.053 168 L CA -1.858 52.836 54.840 -0.243 0.000 0.922 168 L CB 1.477 43.357 42.059 -0.297 0.000 1.261 168 L HN -0.101 nan 8.230 nan 0.000 0.458 169 P HA -0.226 nan 4.420 nan 0.000 0.218 169 P C 1.189 178.115 177.300 -0.624 0.000 1.148 169 P CA 1.233 63.834 63.100 -0.832 0.000 0.822 169 P CB 0.200 31.198 31.700 -1.169 0.000 0.784 170 E N 0.902 120.767 120.200 -0.558 0.000 2.273 170 E HA -0.176 4.173 4.350 -0.002 0.000 0.198 170 E C 1.699 178.255 176.600 -0.073 0.000 1.002 170 E CA 1.564 57.894 56.400 -0.116 0.000 0.828 170 E CB -1.129 28.607 29.700 0.059 0.000 0.747 170 E HN 0.207 nan 8.360 nan 0.000 0.491 171 A N 1.080 123.833 122.820 -0.110 0.000 2.168 171 A HA 0.032 4.351 4.320 -0.002 0.000 0.215 171 A C 2.119 179.665 177.584 -0.063 0.000 1.152 171 A CA 0.614 52.613 52.037 -0.063 0.000 0.716 171 A CB -0.528 18.418 19.000 -0.089 0.000 0.794 171 A HN 0.267 nan 8.150 nan 0.000 0.465 172 L N -0.729 120.490 121.223 -0.006 0.000 2.079 172 L HA -0.193 4.146 4.340 -0.002 0.000 0.210 172 L C 2.184 179.139 176.870 0.142 0.000 1.081 172 L CA 2.494 57.401 54.840 0.112 0.000 0.752 172 L CB -0.741 41.428 42.059 0.184 0.000 0.896 172 L HN 0.661 nan 8.230 nan 0.000 0.433 173 H N -1.736 117.319 119.070 -0.026 0.000 2.290 173 H HA -0.238 4.317 4.556 -0.002 0.000 0.298 173 H C 2.174 177.412 175.328 -0.149 0.000 1.087 173 H CA 1.494 57.511 56.048 -0.051 0.000 1.291 173 H CB 0.322 30.037 29.762 -0.079 0.000 1.369 173 H HN 0.360 nan 8.280 nan 0.000 0.492 174 Q N 0.388 120.048 119.800 -0.233 0.000 2.172 174 Q HA -0.067 4.272 4.340 -0.002 0.000 0.200 174 Q C 2.309 178.022 176.000 -0.480 0.000 0.964 174 Q CA 1.197 56.647 55.803 -0.589 0.000 0.855 174 Q CB -0.176 27.823 28.738 -1.231 0.000 0.918 174 Q HN 0.345 nan 8.270 nan 0.000 0.444 175 V N 0.154 119.876 119.914 -0.320 0.000 2.287 175 V HA -0.309 3.810 4.120 -0.002 0.000 0.248 175 V C 2.116 178.217 176.094 0.012 0.000 1.053 175 V CA 2.260 64.393 62.300 -0.279 0.000 1.027 175 V CB -1.068 30.548 31.823 -0.345 0.000 0.646 175 V HN 0.452 nan 8.190 nan 0.000 0.447 176 T N 0.256 114.900 114.554 0.150 0.000 2.720 176 T HA -0.192 4.158 4.350 -0.002 0.000 0.268 176 T C 1.799 176.569 174.700 0.117 0.000 1.037 176 T CA 1.989 64.232 62.100 0.238 0.000 1.144 176 T CB -0.333 68.706 68.868 0.284 0.000 0.864 176 T HN 0.357 nan 8.240 nan 0.000 0.444 177 I N 0.328 120.917 120.570 0.032 0.000 2.179 177 I HA -0.128 4.041 4.170 -0.002 0.000 0.242 177 I C 2.521 178.648 176.117 0.015 0.000 1.088 177 I CA 0.918 62.212 61.300 -0.009 0.000 1.357 177 I CB -0.334 37.602 38.000 -0.106 0.000 1.051 177 I HN 0.087 nan 8.210 nan 0.000 0.409 178 V N 0.634 120.549 119.914 0.002 0.000 2.667 178 V HA -0.179 3.940 4.120 -0.002 0.000 0.252 178 V C 2.171 178.345 176.094 0.134 0.000 1.065 178 V CA 1.353 63.698 62.300 0.075 0.000 1.083 178 V CB -0.071 31.823 31.823 0.119 0.000 0.692 178 V HN 0.323 nan 8.190 nan 0.000 0.468 179 M N 0.203 119.897 119.600 0.157 0.000 2.558 179 M HA 0.130 4.609 4.480 -0.002 0.000 0.255 179 M C 1.344 177.735 176.300 0.151 0.000 1.113 179 M CA 0.653 56.080 55.300 0.211 0.000 1.097 179 M CB -0.942 31.849 32.600 0.318 0.000 1.426 179 M HN 0.611 nan 8.290 nan 0.000 0.488 180 S N 1.155 116.917 115.700 0.103 0.000 2.640 180 S HA 0.061 4.530 4.470 -0.002 0.000 0.262 180 S C 1.076 175.706 174.600 0.050 0.000 1.232 180 S CA -0.027 58.206 58.200 0.055 0.000 0.988 180 S CB 0.658 63.875 63.200 0.029 0.000 1.034 180 S HN 0.403 nan 8.310 nan 0.000 0.569 181 D N 0.136 120.550 120.400 0.023 0.000 2.263 181 D HA -0.155 4.484 4.640 -0.002 0.000 0.208 181 D C 1.497 177.822 176.300 0.040 0.000 0.971 181 D CA 0.873 54.888 54.000 0.025 0.000 0.867 181 D CB -0.369 40.432 40.800 0.003 0.000 0.929 181 D HN 0.554 nan 8.370 nan 0.000 0.492 182 R N 0.221 120.749 120.500 0.047 0.000 2.307 182 R HA 0.122 4.461 4.340 -0.002 0.000 0.199 182 R C 2.227 178.578 176.300 0.085 0.000 1.000 182 R CA 0.675 56.814 56.100 0.064 0.000 1.023 182 R CB -0.331 30.009 30.300 0.066 0.000 0.908 182 R HN 0.332 nan 8.270 nan 0.000 0.473 183 G N 1.347 110.198 108.800 0.085 0.000 2.470 183 G HA2 -0.115 3.844 3.960 -0.002 0.000 0.220 183 G HA3 -0.115 3.844 3.960 -0.002 0.000 0.220 183 G C 0.878 175.841 174.900 0.105 0.000 1.121 183 G CA 0.343 45.504 45.100 0.103 0.000 0.766 183 G HN 0.197 nan 8.290 nan 0.000 0.553 184 I N 1.592 122.218 120.570 0.094 0.000 2.595 184 I HA 0.240 4.409 4.170 -0.002 0.000 0.275 184 I C -2.614 173.570 176.117 0.112 0.000 1.092 184 I CA -2.102 59.254 61.300 0.094 0.000 1.145 184 I CB 2.151 40.196 38.000 0.075 0.000 1.276 184 I HN -0.177 nan 8.210 nan 0.000 0.497 185 P HA 0.030 nan 4.420 nan 0.000 0.266 185 P C 0.781 178.190 177.300 0.182 0.000 1.195 185 P CA 0.161 63.358 63.100 0.163 0.000 0.768 185 P CB 1.190 33.020 31.700 0.216 0.000 0.838 186 A N 2.854 125.703 122.820 0.048 0.000 1.930 186 A HA 0.027 4.346 4.320 -0.002 0.000 0.217 186 A C 1.038 178.427 177.584 -0.325 0.000 1.175 186 A CA 2.126 54.121 52.037 -0.069 0.000 0.627 186 A CB -0.892 18.018 19.000 -0.150 0.000 0.815 186 A HN 0.659 nan 8.150 nan 0.000 0.443 187 T N -6.763 107.638 114.554 -0.256 0.000 2.816 187 T HA 0.499 4.848 4.350 -0.002 0.000 0.299 187 T C 0.276 174.896 174.700 -0.133 0.000 1.230 187 T CA -0.452 61.365 62.100 -0.472 0.000 1.007 187 T CB 0.371 69.172 68.868 -0.112 0.000 1.289 187 T HN 0.049 nan 8.240 nan 0.000 0.508 188 Y N 0.561 120.827 120.300 -0.057 0.000 2.421 188 Y HA 0.141 4.690 4.550 -0.002 0.000 0.292 188 Y C 2.712 178.506 175.900 -0.176 0.000 1.136 188 Y CA 0.594 58.564 58.100 -0.217 0.000 1.255 188 Y CB -0.555 37.583 38.460 -0.536 0.000 0.991 188 Y HN 0.535 nan 8.280 nan 0.000 0.552 189 R N -0.915 119.602 120.500 0.027 0.000 2.236 189 R HA -0.023 4.316 4.340 -0.002 0.000 0.208 189 R C 0.250 176.317 176.300 -0.388 0.000 1.036 189 R CA 0.787 56.789 56.100 -0.163 0.000 1.001 189 R CB -0.125 29.968 30.300 -0.346 0.000 0.896 189 R HN 0.421 nan 8.270 nan 0.000 0.464 190 H N 0.430 119.501 119.070 0.001 0.000 2.507 190 H HA 0.237 4.792 4.556 -0.002 0.000 0.281 190 H C 0.092 175.430 175.328 0.017 0.000 1.160 190 H CA -0.033 55.996 56.048 -0.031 0.000 0.981 190 H CB 0.074 29.799 29.762 -0.063 0.000 1.665 190 H HN 0.175 nan 8.280 nan 0.000 0.554 191 M N -1.357 118.365 119.600 0.203 0.000 2.593 191 M HA 0.454 4.933 4.480 -0.002 0.000 0.290 191 M C -1.325 175.206 176.300 0.384 0.000 1.244 191 M CA -1.044 54.379 55.300 0.206 0.000 0.857 191 M CB 2.803 35.581 32.600 0.295 0.000 1.738 191 M HN -0.152 nan 8.290 nan 0.000 0.461 192 H N 0.118 119.387 119.070 0.331 0.000 2.499 192 H HA 0.789 5.344 4.556 -0.002 0.000 0.352 192 H C -0.159 175.039 175.328 -0.217 0.000 1.237 192 H CA -0.271 55.853 56.048 0.126 0.000 1.343 192 H CB 1.594 31.319 29.762 -0.062 0.000 1.578 192 H HN 0.939 nan 8.280 nan 0.000 0.577 193 G N -0.095 108.210 108.800 -0.824 0.000 2.481 193 G HA2 0.573 4.532 3.960 -0.002 0.000 0.315 193 G HA3 0.573 4.532 3.960 -0.002 0.000 0.315 193 G C -1.604 172.703 174.900 -0.988 0.000 1.231 193 G CA -0.485 43.742 45.100 -1.454 0.000 0.968 193 G HN 0.322 nan 8.290 nan 0.000 0.482 194 F N -0.757 119.100 119.950 -0.156 0.000 2.619 194 F HA 0.483 5.009 4.527 -0.002 0.000 0.308 194 F C 1.176 177.005 175.800 0.048 0.000 1.097 194 F CA -0.439 57.528 58.000 -0.055 0.000 0.953 194 F CB 2.325 41.232 39.000 -0.154 0.000 1.287 194 F HN 0.618 nan 8.300 nan 0.000 0.446 195 G N 0.200 109.199 108.800 0.332 0.000 2.471 195 G HA2 0.076 4.035 3.960 -0.002 0.000 0.219 195 G HA3 0.076 4.035 3.960 -0.002 0.000 0.219 195 G C 0.949 176.043 174.900 0.323 0.000 1.125 195 G CA 1.008 46.356 45.100 0.415 0.000 0.775 195 G HN 0.745 nan 8.290 nan 0.000 0.548 196 S N -0.917 114.854 115.700 0.118 0.000 1.694 196 S HA -0.257 4.213 4.470 -0.002 0.000 0.236 196 S C 0.878 175.365 174.600 -0.189 0.000 0.821 196 S CA 1.418 59.541 58.200 -0.128 0.000 1.530 196 S CB -1.301 61.760 63.200 -0.231 0.000 1.703 196 S HN 0.700 nan 8.310 nan 0.000 0.517 197 H N 2.520 121.591 119.070 0.002 0.000 2.852 197 H HA 0.232 4.787 4.556 -0.002 0.000 0.362 197 H C 0.562 175.781 175.328 -0.181 0.000 1.122 197 H CA 0.967 56.913 56.048 -0.171 0.000 1.419 197 H CB 0.001 29.478 29.762 -0.474 0.000 1.401 197 H HN 0.385 nan 8.280 nan 0.000 0.609 198 T N 3.831 118.340 114.554 -0.076 0.000 2.888 198 T HA 0.150 4.499 4.350 -0.002 0.000 0.301 198 T C 0.261 174.934 174.700 -0.044 0.000 1.001 198 T CA 0.321 62.395 62.100 -0.043 0.000 1.147 198 T CB -0.143 68.811 68.868 0.144 0.000 0.931 198 T HN 0.237 nan 8.240 nan 0.000 0.541 199 F N 0.660 120.703 119.950 0.154 0.000 2.732 199 F HA 0.666 5.192 4.527 -0.001 0.000 0.394 199 F C 0.808 176.804 175.800 0.327 0.000 1.194 199 F CA -0.889 57.269 58.000 0.264 0.000 1.127 199 F CB 1.218 40.395 39.000 0.295 0.000 1.470 199 F HN 0.529 nan 8.300 nan 0.000 0.505 200 S N -0.316 115.673 115.700 0.482 0.000 2.570 200 S HA 0.723 5.192 4.470 -0.002 0.000 0.286 200 S C -1.576 173.155 174.600 0.218 0.000 1.099 200 S CA -0.692 57.679 58.200 0.286 0.000 0.913 200 S CB 1.806 65.122 63.200 0.192 0.000 1.085 200 S HN 0.220 nan 8.310 nan 0.000 0.480 201 F N 1.258 121.293 119.950 0.140 0.000 2.450 201 F HA 0.620 5.146 4.527 -0.002 0.000 0.332 201 F C -0.051 175.818 175.800 0.115 0.000 1.093 201 F CA -1.980 56.097 58.000 0.129 0.000 1.003 201 F CB 1.474 40.566 39.000 0.153 0.000 1.151 201 F HN 0.447 nan 8.300 nan 0.000 0.474 202 I N 3.721 124.448 120.570 0.262 0.000 2.465 202 I HA 0.245 4.414 4.170 -0.002 0.000 0.291 202 I C -0.283 175.900 176.117 0.109 0.000 1.014 202 I CA -0.821 60.563 61.300 0.141 0.000 1.093 202 I CB 1.481 39.514 38.000 0.055 0.000 1.267 202 I HN 0.532 nan 8.210 nan 0.000 0.431 203 N N 2.999 121.772 118.700 0.121 0.000 2.538 203 N HA 0.222 4.961 4.740 -0.002 0.000 0.292 203 N C 0.613 176.131 175.510 0.013 0.000 1.262 203 N CA -0.623 52.466 53.050 0.064 0.000 0.976 203 N CB 0.416 38.964 38.487 0.102 0.000 1.161 203 N HN 0.347 nan 8.380 nan 0.000 0.598 204 S N -1.140 114.552 115.700 -0.013 0.000 2.402 204 S HA -0.109 4.360 4.470 -0.002 0.000 0.233 204 S C 0.176 174.756 174.600 -0.033 0.000 1.030 204 S CA 1.165 59.344 58.200 -0.034 0.000 1.003 204 S CB -0.426 62.749 63.200 -0.041 0.000 0.813 204 S HN 0.576 nan 8.310 nan 0.000 0.477 205 D N 0.674 121.063 120.400 -0.018 0.000 2.342 205 D HA 0.166 4.805 4.640 -0.002 0.000 0.221 205 D C 0.131 176.416 176.300 -0.025 0.000 1.101 205 D CA -0.009 53.977 54.000 -0.023 0.000 0.837 205 D CB -0.087 40.703 40.800 -0.018 0.000 0.938 205 D HN 0.122 nan 8.370 nan 0.000 0.508 206 N N 1.438 120.126 118.700 -0.021 0.000 2.741 206 N HA -0.177 4.562 4.740 -0.002 0.000 0.250 206 N C -0.753 174.730 175.510 -0.045 0.000 1.115 206 N CA 0.599 53.633 53.050 -0.027 0.000 0.724 206 N CB -0.954 37.513 38.487 -0.033 0.000 1.090 206 N HN 0.455 nan 8.380 nan 0.000 0.558 207 E N 0.317 120.494 120.200 -0.039 0.000 2.301 207 E HA 0.201 4.551 4.350 -0.002 0.000 0.275 207 E C 0.520 177.028 176.600 -0.153 0.000 1.030 207 E CA -0.495 55.833 56.400 -0.120 0.000 0.852 207 E CB 1.481 31.111 29.700 -0.116 0.000 1.060 207 E HN 0.166 nan 8.360 nan 0.000 0.401 208 R N 2.877 123.184 120.500 -0.321 0.000 2.407 208 R HA 0.304 4.643 4.340 -0.002 0.000 0.303 208 R C -1.428 174.494 176.300 -0.630 0.000 0.981 208 R CA -0.371 55.511 56.100 -0.363 0.000 0.905 208 R CB 0.606 30.651 30.300 -0.426 0.000 1.099 208 R HN 0.498 nan 8.270 nan 0.000 0.459 209 Y N 2.300 122.467 120.300 -0.222 0.000 2.462 209 Y HA 0.348 4.897 4.550 -0.002 0.000 0.346 209 Y C -0.713 175.034 175.900 -0.255 0.000 0.976 209 Y CA -0.669 57.307 58.100 -0.206 0.000 1.044 209 Y CB 1.318 39.809 38.460 0.051 0.000 1.230 209 Y HN 0.539 nan 8.280 nan 0.000 0.455 210 W N 2.338 123.778 121.300 0.234 0.000 2.316 210 W HA 0.613 5.272 4.660 -0.002 0.000 0.321 210 W C -0.538 176.106 176.519 0.208 0.000 1.203 210 W CA -0.720 56.778 57.345 0.255 0.000 1.214 210 W CB 1.095 30.754 29.460 0.332 0.000 1.169 210 W HN 0.256 nan 8.180 nan 0.000 0.561 211 V N 3.807 123.852 119.914 0.218 0.000 2.925 211 V HA 0.503 4.622 4.120 -0.002 0.000 0.311 211 V C -1.000 174.769 176.094 -0.543 0.000 1.104 211 V CA -1.202 60.903 62.300 -0.326 0.000 0.954 211 V CB 2.028 33.227 31.823 -1.040 0.000 1.022 211 V HN 0.402 nan 8.190 nan 0.000 0.427 212 K N 4.874 124.871 120.400 -0.671 0.000 2.270 212 K HA 0.533 4.852 4.320 -0.002 0.000 0.255 212 K C -1.390 174.905 176.600 -0.507 0.000 0.936 212 K CA -0.213 55.725 56.287 -0.582 0.000 0.809 212 K CB 1.908 34.091 32.500 -0.529 0.000 1.131 212 K HN 0.529 nan 8.250 nan 0.000 0.427 213 F N 2.265 122.156 119.950 -0.098 0.000 2.408 213 F HA 0.305 4.831 4.527 -0.001 0.000 0.344 213 F C 0.958 176.574 175.800 -0.307 0.000 1.112 213 F CA -0.289 57.624 58.000 -0.144 0.000 1.096 213 F CB 0.902 39.866 39.000 -0.061 0.000 1.129 213 F HN 0.265 nan 8.300 nan 0.000 0.486 214 H N 3.411 122.326 119.070 -0.259 0.000 2.589 214 H HA 0.372 4.927 4.556 -0.002 0.000 0.351 214 H C -1.457 173.468 175.328 -0.672 0.000 1.074 214 H CA -0.741 55.090 56.048 -0.362 0.000 1.203 214 H CB 2.022 31.667 29.762 -0.195 0.000 1.558 214 H HN 0.432 nan 8.280 nan 0.000 0.522 215 F N 1.951 121.727 119.950 -0.290 0.000 2.382 215 F HA 0.216 4.742 4.527 -0.002 0.000 0.361 215 F C 0.085 175.842 175.800 -0.072 0.000 1.109 215 F CA -0.802 57.130 58.000 -0.113 0.000 1.031 215 F CB 1.433 40.301 39.000 -0.221 0.000 1.234 215 F HN 0.158 nan 8.300 nan 0.000 0.445 216 V N 2.657 122.659 119.914 0.147 0.000 2.385 216 V HA 0.194 4.313 4.120 -0.002 0.000 0.269 216 V C 0.428 176.662 176.094 0.233 0.000 1.043 216 V CA -0.630 61.682 62.300 0.020 0.000 0.906 216 V CB 1.293 33.044 31.823 -0.119 0.000 0.995 216 V HN 0.774 nan 8.190 nan 0.000 0.467 217 S N 3.976 119.912 115.700 0.392 0.000 2.525 217 S HA 0.046 4.515 4.470 -0.002 0.000 0.285 217 S C 1.056 175.549 174.600 -0.179 0.000 1.283 217 S CA -0.096 57.992 58.200 -0.188 0.000 1.072 217 S CB 0.525 63.686 63.200 -0.066 0.000 0.867 217 S HN 0.799 nan 8.310 nan 0.000 0.492 218 Q N 2.951 122.535 119.800 -0.360 0.000 2.451 218 Q HA -0.003 4.336 4.340 -0.002 0.000 0.206 218 Q C 1.281 177.159 176.000 -0.203 0.000 0.947 218 Q CA 0.536 56.215 55.803 -0.206 0.000 0.937 218 Q CB 0.087 28.716 28.738 -0.181 0.000 1.025 218 Q HN 0.712 nan 8.270 nan 0.000 0.511 219 Q N -0.246 119.364 119.800 -0.316 0.000 2.424 219 Q HA 0.149 4.488 4.340 -0.002 0.000 0.204 219 Q C 0.600 176.565 176.000 -0.059 0.000 0.933 219 Q CA 0.646 56.297 55.803 -0.254 0.000 0.929 219 Q CB 0.701 29.099 28.738 -0.567 0.000 1.037 219 Q HN 0.378 nan 8.270 nan 0.000 0.511 220 G N 0.169 108.945 108.800 -0.040 0.000 2.757 220 G HA2 -0.191 3.769 3.960 -0.002 0.000 0.638 220 G HA3 -0.191 3.769 3.960 -0.002 0.000 0.638 220 G C -0.875 174.063 174.900 0.064 0.000 1.344 220 G CA -0.752 44.377 45.100 0.049 0.000 0.855 220 G HN 0.066 nan 8.290 nan 0.000 0.537 221 I N 0.945 121.533 120.570 0.030 0.000 2.331 221 I HA 0.482 4.651 4.170 -0.002 0.000 0.292 221 I C 0.559 176.685 176.117 0.014 0.000 0.998 221 I CA -0.046 61.250 61.300 -0.007 0.000 1.267 221 I CB 1.201 39.163 38.000 -0.065 0.000 1.386 221 I HN 0.501 nan 8.210 nan 0.000 0.476 222 K N 5.610 126.016 120.400 0.009 0.000 2.468 222 K HA 0.515 4.834 4.320 -0.002 0.000 0.252 222 K C -0.974 175.600 176.600 -0.044 0.000 0.932 222 K CA -0.839 55.394 56.287 -0.089 0.000 0.794 222 K CB 2.643 34.947 32.500 -0.326 0.000 1.241 222 K HN 0.479 nan 8.250 nan 0.000 0.428 223 N N 2.011 120.689 118.700 -0.037 0.000 2.469 223 N HA 0.554 5.293 4.740 -0.002 0.000 0.286 223 N C -1.150 174.356 175.510 -0.006 0.000 1.275 223 N CA -0.674 52.376 53.050 0.001 0.000 0.790 223 N CB 1.638 40.135 38.487 0.017 0.000 1.446 223 N HN 0.290 nan 8.380 nan 0.000 0.501 224 L N 0.639 121.875 121.223 0.021 0.000 2.346 224 L HA 0.443 4.782 4.340 -0.002 0.000 0.276 224 L C 0.860 177.748 176.870 0.030 0.000 1.006 224 L CA -0.862 53.991 54.840 0.020 0.000 0.817 224 L CB 1.808 43.888 42.059 0.035 0.000 1.272 224 L HN 0.612 nan 8.230 nan 0.000 0.421 225 S N -0.249 115.464 115.700 0.022 0.000 2.589 225 S HA 0.051 4.520 4.470 -0.002 0.000 0.265 225 S C 0.607 175.229 174.600 0.037 0.000 1.342 225 S CA -0.470 57.747 58.200 0.029 0.000 1.005 225 S CB 0.920 64.132 63.200 0.021 0.000 0.909 225 S HN 0.642 nan 8.310 nan 0.000 0.555 226 D N 1.573 122.000 120.400 0.045 0.000 2.133 226 D HA -0.104 4.535 4.640 -0.002 0.000 0.195 226 D C 2.198 178.520 176.300 0.037 0.000 0.997 226 D CA 2.008 56.037 54.000 0.047 0.000 0.840 226 D CB -0.871 39.962 40.800 0.056 0.000 0.947 226 D HN 0.722 nan 8.370 nan 0.000 0.452 227 A N 0.753 123.591 122.820 0.031 0.000 1.898 227 A HA -0.183 4.136 4.320 -0.002 0.000 0.216 227 A C 2.096 179.693 177.584 0.021 0.000 1.181 227 A CA 1.457 53.509 52.037 0.024 0.000 0.620 227 A CB -0.475 18.538 19.000 0.020 0.000 0.819 227 A HN 0.209 nan 8.150 nan 0.000 0.442 228 E N -0.195 120.017 120.200 0.019 0.000 2.051 228 E HA -0.112 4.237 4.350 -0.002 0.000 0.192 228 E C 2.337 178.950 176.600 0.022 0.000 0.991 228 E CA 0.977 57.386 56.400 0.016 0.000 0.799 228 E CB -0.295 29.411 29.700 0.010 0.000 0.748 228 E HN 0.608 nan 8.360 nan 0.000 0.449 229 A N 1.226 124.064 122.820 0.030 0.000 1.902 229 A HA -0.114 4.205 4.320 -0.002 0.000 0.217 229 A C 2.433 180.035 177.584 0.029 0.000 1.181 229 A CA 1.757 53.816 52.037 0.036 0.000 0.623 229 A CB -1.228 17.796 19.000 0.040 0.000 0.818 229 A HN 0.366 nan 8.150 nan 0.000 0.443 230 G N -0.446 108.370 108.800 0.027 0.000 2.446 230 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.217 230 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.217 230 G C 1.482 176.394 174.900 0.020 0.000 1.168 230 G CA 1.192 46.306 45.100 0.023 0.000 0.771 230 G HN 0.683 nan 8.290 nan 0.000 0.551 231 E N -0.284 119.927 120.200 0.018 0.000 2.058 231 E HA -0.172 4.178 4.350 -0.002 0.000 0.194 231 E C 2.403 179.012 176.600 0.016 0.000 0.997 231 E CA 1.159 57.569 56.400 0.015 0.000 0.801 231 E CB -0.234 29.473 29.700 0.012 0.000 0.746 231 E HN 0.300 nan 8.360 nan 0.000 0.450 232 L N 0.555 121.790 121.223 0.020 0.000 1.994 232 L HA -0.155 4.184 4.340 -0.002 0.000 0.208 232 L C 2.366 179.251 176.870 0.025 0.000 1.071 232 L CA 1.480 56.334 54.840 0.024 0.000 0.745 232 L CB -0.717 41.362 42.059 0.035 0.000 0.892 232 L HN 0.074 nan 8.230 nan 0.000 0.431 233 V N 0.309 120.237 119.914 0.024 0.000 2.332 233 V HA -0.250 3.869 4.120 -0.002 0.000 0.248 233 V C 2.647 178.751 176.094 0.017 0.000 1.055 233 V CA 1.807 64.119 62.300 0.020 0.000 1.038 233 V CB -1.658 30.174 31.823 0.015 0.000 0.651 233 V HN 0.664 nan 8.190 nan 0.000 0.450 234 G N -0.250 108.559 108.800 0.016 0.000 2.469 234 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.220 234 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.220 234 G C 1.380 176.288 174.900 0.014 0.000 1.136 234 G CA 1.383 46.492 45.100 0.014 0.000 0.759 234 G HN 0.642 nan 8.290 nan 0.000 0.562 235 N N -0.637 118.073 118.700 0.015 0.000 2.333 235 N HA 0.105 4.844 4.740 -0.002 0.000 0.178 235 N C -0.407 175.113 175.510 0.018 0.000 1.018 235 N CA 0.691 53.751 53.050 0.015 0.000 0.882 235 N CB 0.387 38.882 38.487 0.014 0.000 0.984 235 N HN 0.148 nan 8.380 nan 0.000 0.434 236 D N -0.980 119.433 120.400 0.021 0.000 2.419 236 D HA 0.219 4.858 4.640 -0.002 0.000 0.219 236 D C -0.389 175.928 176.300 0.028 0.000 1.349 236 D CA -0.387 53.628 54.000 0.025 0.000 0.964 236 D CB 0.739 41.556 40.800 0.029 0.000 1.463 236 D HN -0.258 nan 8.370 nan 0.000 0.573 237 R N 1.209 121.723 120.500 0.024 0.000 2.323 237 R HA 0.130 4.470 4.340 -0.002 0.000 0.198 237 R C 0.561 176.878 176.300 0.029 0.000 0.988 237 R CA 0.735 56.848 56.100 0.021 0.000 1.041 237 R CB 0.323 30.633 30.300 0.017 0.000 0.926 237 R HN 0.305 nan 8.270 nan 0.000 0.476 238 E N -1.238 118.986 120.200 0.040 0.000 2.651 238 E HA 0.086 4.435 4.350 -0.002 0.000 0.208 238 E C 0.774 177.421 176.600 0.079 0.000 0.997 238 E CA 0.210 56.642 56.400 0.054 0.000 1.020 238 E CB 0.632 30.355 29.700 0.038 0.000 1.052 238 E HN 0.199 nan 8.360 nan 0.000 0.465 239 S N 0.286 116.043 115.700 0.094 0.000 2.387 239 S HA -0.229 4.240 4.470 -0.002 0.000 0.230 239 S C 1.710 176.375 174.600 0.107 0.000 1.035 239 S CA 1.150 59.417 58.200 0.113 0.000 1.014 239 S CB -0.592 62.702 63.200 0.158 0.000 0.836 239 S HN 0.477 nan 8.310 nan 0.000 0.466 240 H N 0.301 119.309 119.070 -0.104 0.000 2.448 240 H HA 0.074 4.629 4.556 -0.002 0.000 0.292 240 H C 2.518 177.841 175.328 -0.010 0.000 1.035 240 H CA 1.212 57.116 56.048 -0.239 0.000 1.349 240 H CB -0.062 29.259 29.762 -0.736 0.000 1.425 240 H HN 0.469 nan 8.280 nan 0.000 0.539 241 Q N 2.060 121.998 119.800 0.229 0.000 2.050 241 Q HA -0.150 4.189 4.340 -0.002 0.000 0.202 241 Q C 2.344 178.441 176.000 0.163 0.000 0.980 241 Q CA 1.526 57.474 55.803 0.241 0.000 0.840 241 Q CB -0.156 28.691 28.738 0.181 0.000 0.898 241 Q HN 0.234 nan 8.270 nan 0.000 0.424 242 R N -0.184 120.381 120.500 0.108 0.000 2.083 242 R HA -0.189 4.151 4.340 -0.002 0.000 0.237 242 R C 1.901 178.244 176.300 0.072 0.000 1.137 242 R CA 1.975 58.122 56.100 0.079 0.000 0.951 242 R CB -0.543 29.789 30.300 0.053 0.000 0.851 242 R HN 0.538 nan 8.270 nan 0.000 0.434 243 D N -0.209 120.218 120.400 0.045 0.000 2.104 243 D HA -0.210 4.429 4.640 -0.002 0.000 0.194 243 D C 1.938 178.287 176.300 0.081 0.000 0.994 243 D CA 1.231 55.246 54.000 0.024 0.000 0.830 243 D CB -0.044 40.717 40.800 -0.064 0.000 0.959 243 D HN 0.197 nan 8.370 nan 0.000 0.452 244 L N -0.034 121.273 121.223 0.140 0.000 1.994 244 L HA -0.025 4.314 4.340 -0.002 0.000 0.208 244 L C 2.228 179.217 176.870 0.198 0.000 1.071 244 L CA 1.432 56.398 54.840 0.211 0.000 0.745 244 L CB -0.913 41.347 42.059 0.335 0.000 0.892 244 L HN 0.275 nan 8.230 nan 0.000 0.431 245 L N -0.414 120.920 121.223 0.185 0.000 1.989 245 L HA -0.253 4.086 4.340 -0.002 0.000 0.211 245 L C 2.056 179.011 176.870 0.142 0.000 1.071 245 L CA 2.152 57.094 54.840 0.170 0.000 0.749 245 L CB -0.831 41.320 42.059 0.153 0.000 0.890 245 L HN 0.325 nan 8.230 nan 0.000 0.431 246 D N -0.964 119.503 120.400 0.110 0.000 2.117 246 D HA -0.142 4.497 4.640 -0.002 0.000 0.197 246 D C 2.335 178.682 176.300 0.078 0.000 0.987 246 D CA 1.476 55.526 54.000 0.083 0.000 0.829 246 D CB -0.218 40.617 40.800 0.058 0.000 0.961 246 D HN 0.336 nan 8.370 nan 0.000 0.460 247 S N 0.350 116.101 115.700 0.085 0.000 2.359 247 S HA -0.124 4.345 4.470 -0.002 0.000 0.224 247 S C 2.190 176.847 174.600 0.095 0.000 1.035 247 S CA 0.692 58.933 58.200 0.069 0.000 1.018 247 S CB -0.226 63.023 63.200 0.081 0.000 0.876 247 S HN 0.282 nan 8.310 nan 0.000 0.448 248 I N 1.561 122.248 120.570 0.196 0.000 2.252 248 I HA -0.161 4.008 4.170 -0.002 0.000 0.245 248 I C 1.734 178.008 176.117 0.263 0.000 1.102 248 I CA 1.077 62.578 61.300 0.334 0.000 1.385 248 I CB -0.410 37.805 38.000 0.358 0.000 1.064 248 I HN 0.148 nan 8.210 nan 0.000 0.414 249 D N 0.842 121.345 120.400 0.172 0.000 2.350 249 D HA -0.115 4.524 4.640 -0.002 0.000 0.216 249 D C 0.980 177.322 176.300 0.071 0.000 0.968 249 D CA 1.041 55.119 54.000 0.130 0.000 0.894 249 D CB -0.342 40.523 40.800 0.107 0.000 0.909 249 D HN 0.393 nan 8.370 nan 0.000 0.520 250 N N -0.031 118.684 118.700 0.025 0.000 2.234 250 N HA 0.056 4.795 4.740 -0.002 0.000 0.227 250 N C -0.596 174.823 175.510 -0.152 0.000 1.151 250 N CA -0.098 52.929 53.050 -0.037 0.000 0.865 250 N CB 0.618 39.090 38.487 -0.025 0.000 1.066 250 N HN -0.218 nan 8.380 nan 0.000 0.515 251 Q N 0.217 119.855 119.800 -0.270 0.000 2.453 251 Q HA -0.218 4.121 4.340 -0.002 0.000 0.294 251 Q C -1.075 174.427 176.000 -0.830 0.000 1.295 251 Q CA 0.707 56.009 55.803 -0.835 0.000 0.853 251 Q CB -1.603 26.828 28.738 -0.511 0.000 1.193 251 Q HN 0.349 nan 8.270 nan 0.000 0.461 252 D N -0.081 120.022 120.400 -0.495 0.000 2.514 252 D HA 0.239 4.878 4.640 -0.002 0.000 0.267 252 D C -0.870 175.350 176.300 -0.132 0.000 1.165 252 D CA -0.401 53.429 54.000 -0.284 0.000 0.958 252 D CB -0.098 40.623 40.800 -0.132 0.000 0.992 252 D HN 0.205 nan 8.370 nan 0.000 0.506 253 F N 3.211 123.180 119.950 0.032 0.000 2.467 253 F HA 0.282 4.809 4.527 -0.002 0.000 0.362 253 F C -1.300 174.504 175.800 0.006 0.000 1.090 253 F CA -1.887 56.147 58.000 0.058 0.000 1.202 253 F CB 0.688 39.740 39.000 0.087 0.000 1.113 253 F HN 0.170 nan 8.300 nan 0.000 0.541 254 P HA 0.242 nan 4.420 nan 0.000 0.278 254 P C -1.315 175.929 177.300 -0.094 0.000 1.238 254 P CA -0.572 62.468 63.100 -0.100 0.000 0.794 254 P CB 1.379 32.975 31.700 -0.172 0.000 0.955 255 K N 1.674 121.854 120.400 -0.366 0.000 2.328 255 K HA 0.583 4.902 4.320 -0.002 0.000 0.246 255 K C -0.776 175.501 176.600 -0.538 0.000 0.955 255 K CA -0.521 55.622 56.287 -0.241 0.000 0.817 255 K CB 2.278 34.723 32.500 -0.092 0.000 1.208 255 K HN 0.509 nan 8.250 nan 0.000 0.432 256 W N 0.662 121.719 121.300 -0.406 0.000 2.936 256 W HA 0.266 4.925 4.660 -0.002 0.000 0.338 256 W C -0.726 175.755 176.519 -0.064 0.000 1.121 256 W CA -0.686 56.511 57.345 -0.247 0.000 1.209 256 W CB 2.531 31.792 29.460 -0.331 0.000 1.420 256 W HN 0.397 nan 8.180 nan 0.000 0.516 257 T N 3.473 118.180 114.554 0.255 0.000 2.749 257 T HA 0.233 4.582 4.350 -0.002 0.000 0.287 257 T C -0.384 174.470 174.700 0.256 0.000 0.970 257 T CA -0.540 61.700 62.100 0.234 0.000 0.980 257 T CB 1.029 69.966 68.868 0.116 0.000 0.924 257 T HN 0.178 nan 8.240 nan 0.000 0.456 258 L N 4.731 126.158 121.223 0.340 0.000 2.360 258 L HA 0.433 4.772 4.340 -0.002 0.000 0.276 258 L C -0.234 176.653 176.870 0.028 0.000 1.121 258 L CA 0.432 55.332 54.840 0.100 0.000 0.845 258 L CB -0.187 42.083 42.059 0.352 0.000 1.143 258 L HN 0.503 nan 8.230 nan 0.000 0.452 259 K N 4.733 125.075 120.400 -0.097 0.000 2.426 259 K HA 0.761 5.080 4.320 -0.002 0.000 0.251 259 K C -1.378 175.170 176.600 -0.086 0.000 0.941 259 K CA -0.957 55.269 56.287 -0.103 0.000 0.808 259 K CB 2.604 35.007 32.500 -0.161 0.000 1.265 259 K HN 0.501 nan 8.250 nan 0.000 0.432 260 V N -1.262 118.587 119.914 -0.109 0.000 2.914 260 V HA 0.480 4.599 4.120 -0.002 0.000 0.314 260 V C -0.980 175.019 176.094 -0.158 0.000 1.084 260 V CA -1.009 61.222 62.300 -0.115 0.000 0.963 260 V CB 1.800 33.544 31.823 -0.132 0.000 1.025 260 V HN 0.720 nan 8.190 nan 0.000 0.432 261 Q N 2.682 122.406 119.800 -0.126 0.000 2.256 261 Q HA 0.719 5.058 4.340 -0.002 0.000 0.257 261 Q C -1.153 174.858 176.000 0.018 0.000 0.936 261 Q CA -0.446 55.355 55.803 -0.003 0.000 0.903 261 Q CB 2.542 31.381 28.738 0.167 0.000 1.263 261 Q HN 0.772 nan 8.270 nan 0.000 0.440 262 I N 2.784 123.376 120.570 0.037 0.000 2.439 262 I HA 0.354 4.523 4.170 -0.002 0.000 0.285 262 I C -0.736 175.415 176.117 0.056 0.000 1.021 262 I CA -0.399 60.876 61.300 -0.043 0.000 1.091 262 I CB 1.513 39.255 38.000 -0.430 0.000 1.242 262 I HN 0.479 nan 8.210 nan 0.000 0.439 263 M N 8.930 128.555 119.600 0.042 0.000 2.114 263 M HA 0.539 5.018 4.480 -0.002 0.000 0.332 263 M C -2.650 173.729 176.300 0.130 0.000 1.014 263 M CA -1.642 53.561 55.300 -0.163 0.000 0.956 263 M CB 1.883 33.976 32.600 -0.845 0.000 1.551 263 M HN 0.119 nan 8.290 nan 0.000 0.427 264 P HA -0.026 nan 4.420 nan 0.000 0.265 264 P C 0.041 177.318 177.300 -0.038 0.000 1.187 264 P CA 0.335 63.491 63.100 0.094 0.000 0.766 264 P CB 0.459 32.231 31.700 0.121 0.000 0.820 265 E N 2.967 123.013 120.200 -0.257 0.000 2.097 265 E HA -0.299 4.050 4.350 -0.002 0.000 0.196 265 E C 1.708 178.372 176.600 0.107 0.000 1.000 265 E CA 1.691 57.957 56.400 -0.222 0.000 0.804 265 E CB -0.340 29.139 29.700 -0.368 0.000 0.740 265 E HN 0.505 nan 8.360 nan 0.000 0.454 266 A N 0.888 123.721 122.820 0.021 0.000 2.019 266 A HA -0.197 4.122 4.320 -0.002 0.000 0.219 266 A C 1.616 179.231 177.584 0.051 0.000 1.164 266 A CA 1.734 53.797 52.037 0.044 0.000 0.644 266 A CB -0.387 18.617 19.000 0.007 0.000 0.805 266 A HN 0.263 nan 8.150 nan 0.000 0.449 267 D N 0.132 120.564 120.400 0.053 0.000 2.218 267 D HA -0.020 4.619 4.640 -0.002 0.000 0.204 267 D C 2.065 178.329 176.300 -0.060 0.000 0.976 267 D CA 1.231 55.239 54.000 0.013 0.000 0.853 267 D CB -0.253 40.576 40.800 0.049 0.000 0.939 267 D HN 0.454 nan 8.370 nan 0.000 0.481 268 A N 0.460 123.279 122.820 -0.002 0.000 2.019 268 A HA 0.025 4.345 4.320 -0.002 0.000 0.219 268 A C 2.177 179.688 177.584 -0.120 0.000 1.164 268 A CA 1.700 53.651 52.037 -0.142 0.000 0.644 268 A CB -0.375 18.596 19.000 -0.048 0.000 0.805 268 A HN 0.231 nan 8.150 nan 0.000 0.449 269 A N -0.785 122.016 122.820 -0.032 0.000 2.132 269 A HA 0.131 4.450 4.320 -0.002 0.000 0.213 269 A C 2.109 179.645 177.584 -0.080 0.000 1.154 269 A CA 1.779 53.793 52.037 -0.038 0.000 0.753 269 A CB -0.549 18.452 19.000 0.002 0.000 0.826 269 A HN 0.670 nan 8.150 nan 0.000 0.469 270 T N -2.499 111.995 114.554 -0.101 0.000 2.990 270 T HA 0.290 4.639 4.350 -0.002 0.000 0.250 270 T C 0.602 175.192 174.700 -0.182 0.000 1.041 270 T CA 0.425 62.458 62.100 -0.111 0.000 1.010 270 T CB -1.027 67.798 68.868 -0.073 0.000 1.003 270 T HN 0.514 nan 8.240 nan 0.000 0.499 271 V N 1.114 120.857 119.914 -0.284 0.000 2.811 271 V HA 0.376 4.495 4.120 -0.002 0.000 0.302 271 V C -0.959 174.817 176.094 -0.531 0.000 1.063 271 V CA -1.496 60.502 62.300 -0.502 0.000 1.088 271 V CB 0.495 31.824 31.823 -0.822 0.000 0.982 271 V HN 0.072 nan 8.190 nan 0.000 0.485 272 P HA 0.098 nan 4.420 nan 0.000 0.236 272 P C -0.172 177.007 177.300 -0.202 0.000 1.177 272 P CA 0.747 63.676 63.100 -0.285 0.000 0.773 272 P CB -0.180 31.444 31.700 -0.126 0.000 0.878 273 Y N -1.685 118.579 120.300 -0.060 0.000 2.528 273 Y HA 0.627 5.176 4.550 -0.002 0.000 0.335 273 Y C 0.333 176.178 175.900 -0.091 0.000 1.093 273 Y CA -2.421 55.648 58.100 -0.052 0.000 1.134 273 Y CB -0.266 38.185 38.460 -0.015 0.000 1.253 273 Y HN -0.346 nan 8.280 nan 0.000 0.478 274 N N 3.551 122.317 118.700 0.111 0.000 2.416 274 N HA 0.141 4.880 4.740 -0.002 0.000 0.265 274 N C -1.839 173.697 175.510 0.044 0.000 1.195 274 N CA -2.345 50.719 53.050 0.023 0.000 0.943 274 N CB 0.694 39.215 38.487 0.057 0.000 1.115 274 N HN 0.502 nan 8.380 nan 0.000 0.481 275 P HA -0.013 nan 4.420 nan 0.000 0.237 275 P C -0.075 177.048 177.300 -0.295 0.000 1.178 275 P CA 0.845 63.800 63.100 -0.241 0.000 0.766 275 P CB -0.016 31.185 31.700 -0.832 0.000 0.876 276 F N -0.808 119.173 119.950 0.052 0.000 2.654 276 F HA 0.264 4.790 4.527 -0.002 0.000 0.303 276 F C 0.681 176.485 175.800 0.007 0.000 1.099 276 F CA -1.161 56.820 58.000 -0.031 0.000 1.270 276 F CB -0.266 38.646 39.000 -0.146 0.000 1.024 276 F HN -0.184 nan 8.300 nan 0.000 0.548 277 D N 1.532 122.020 120.400 0.146 0.000 2.339 277 D HA 0.062 4.701 4.640 -0.002 0.000 0.241 277 D C 1.127 177.470 176.300 0.072 0.000 1.183 277 D CA -0.011 54.053 54.000 0.107 0.000 0.859 277 D CB 1.127 41.984 40.800 0.095 0.000 1.067 277 D HN 0.135 nan 8.370 nan 0.000 0.484 278 L N 4.052 125.313 121.223 0.064 0.000 2.456 278 L HA -0.046 4.293 4.340 -0.002 0.000 0.224 278 L C 1.948 178.813 176.870 -0.008 0.000 1.148 278 L CA 1.614 56.461 54.840 0.013 0.000 0.825 278 L CB -0.591 41.491 42.059 0.039 0.000 0.937 278 L HN 0.589 nan 8.230 nan 0.000 0.450 279 T N -4.136 110.436 114.554 0.029 0.000 3.144 279 T HA 0.136 4.485 4.350 -0.002 0.000 0.249 279 T C 0.637 175.408 174.700 0.118 0.000 1.089 279 T CA -0.154 61.967 62.100 0.035 0.000 0.989 279 T CB -0.206 68.696 68.868 0.057 0.000 0.992 279 T HN 0.198 nan 8.240 nan 0.000 0.540 280 K N 1.259 121.700 120.400 0.069 0.000 2.426 280 K HA 0.624 4.943 4.320 -0.002 0.000 0.251 280 K C -0.565 176.042 176.600 0.012 0.000 0.941 280 K CA -1.021 55.324 56.287 0.096 0.000 0.808 280 K CB 2.983 35.528 32.500 0.075 0.000 1.265 280 K HN 0.129 nan 8.250 nan 0.000 0.432 281 V N -1.715 118.214 119.914 0.024 0.000 3.096 281 V HA 0.561 4.680 4.120 -0.002 0.000 0.319 281 V C -0.944 175.172 176.094 0.037 0.000 1.082 281 V CA -0.849 61.435 62.300 -0.025 0.000 1.022 281 V CB 0.882 32.709 31.823 0.006 0.000 1.103 281 V HN 0.599 nan 8.190 nan 0.000 0.455 282 W N 1.145 122.370 121.300 -0.125 0.000 2.331 282 W HA 0.557 5.217 4.660 -0.002 0.000 0.306 282 W C -2.418 174.104 176.519 0.005 0.000 1.162 282 W CA -2.844 54.405 57.345 -0.161 0.000 1.232 282 W CB -0.383 29.091 29.460 0.025 0.000 1.235 282 W HN 0.436 nan 8.180 nan 0.000 0.479 283 P HA -0.086 nan 4.420 nan 0.000 0.262 283 P C 0.758 178.250 177.300 0.319 0.000 1.182 283 P CA 0.586 63.781 63.100 0.159 0.000 0.761 283 P CB 0.631 32.374 31.700 0.071 0.000 0.795 284 H N 2.059 121.180 119.070 0.085 0.000 2.456 284 H HA -0.095 4.461 4.556 -0.002 0.000 0.296 284 H C 1.481 176.829 175.328 0.033 0.000 1.079 284 H CA 1.380 57.465 56.048 0.063 0.000 1.322 284 H CB -0.229 29.544 29.762 0.019 0.000 1.388 284 H HN 0.460 nan 8.280 nan 0.000 0.538 285 K N -0.015 120.470 120.400 0.141 0.000 2.097 285 K HA -0.103 4.217 4.320 -0.002 0.000 0.205 285 K C 1.381 177.965 176.600 -0.028 0.000 1.050 285 K CA 1.419 57.733 56.287 0.046 0.000 0.938 285 K CB 0.207 32.725 32.500 0.031 0.000 0.718 285 K HN 0.254 nan 8.250 nan 0.000 0.442 286 D N -0.706 119.674 120.400 -0.034 0.000 2.137 286 D HA -0.074 4.566 4.640 -0.002 0.000 0.202 286 D C -0.121 175.792 176.300 -0.646 0.000 0.970 286 D CA 1.239 55.064 54.000 -0.292 0.000 0.837 286 D CB 0.171 40.895 40.800 -0.128 0.000 0.981 286 D HN 0.138 nan 8.370 nan 0.000 0.475 287 Y N -0.257 120.092 120.300 0.082 0.000 2.535 287 Y HA 0.348 4.897 4.550 -0.002 0.000 0.341 287 Y C -2.396 173.504 175.900 -0.000 0.000 1.041 287 Y CA -2.532 55.606 58.100 0.064 0.000 1.307 287 Y CB 1.737 40.296 38.460 0.166 0.000 1.095 287 Y HN -0.201 nan 8.280 nan 0.000 0.534 288 P HA 0.025 nan 4.420 nan 0.000 0.272 288 P C -0.461 176.754 177.300 -0.143 0.000 1.223 288 P CA -0.322 62.741 63.100 -0.061 0.000 0.784 288 P CB 0.827 32.498 31.700 -0.048 0.000 0.923 289 L N 3.212 124.274 121.223 -0.269 0.000 2.462 289 L HA 0.108 4.447 4.340 -0.002 0.000 0.272 289 L C 0.311 177.058 176.870 -0.205 0.000 1.166 289 L CA 0.526 55.175 54.840 -0.318 0.000 0.880 289 L CB -0.845 40.976 42.059 -0.397 0.000 1.142 289 L HN 0.276 nan 8.230 nan 0.000 0.473 290 I N 3.410 123.865 120.570 -0.192 0.000 2.354 290 I HA 0.237 4.406 4.170 -0.002 0.000 0.286 290 I C 0.417 176.421 176.117 -0.189 0.000 1.007 290 I CA -0.527 60.670 61.300 -0.171 0.000 1.167 290 I CB 1.299 39.215 38.000 -0.140 0.000 1.320 290 I HN 0.572 nan 8.210 nan 0.000 0.458 291 E N 4.485 124.520 120.200 -0.275 0.000 2.373 291 E HA 0.211 4.560 4.350 -0.002 0.000 0.267 291 E C -0.096 176.372 176.600 -0.220 0.000 1.032 291 E CA -0.104 56.124 56.400 -0.287 0.000 0.889 291 E CB 1.291 30.745 29.700 -0.411 0.000 0.984 291 E HN 0.488 nan 8.360 nan 0.000 0.425 292 V N 2.532 122.472 119.914 0.043 0.000 3.058 292 V HA 0.411 4.530 4.120 -0.002 0.000 0.233 292 V C 0.686 176.964 176.094 0.306 0.000 1.255 292 V CA 0.507 62.895 62.300 0.145 0.000 1.267 292 V CB 0.793 32.626 31.823 0.017 0.000 1.049 292 V HN 0.810 nan 8.190 nan 0.000 0.486 293 G N 0.386 109.381 108.800 0.325 0.000 2.427 293 G HA2 0.575 4.534 3.960 -0.002 0.000 0.306 293 G HA3 0.575 4.534 3.960 -0.002 0.000 0.306 293 G C -1.977 173.052 174.900 0.215 0.000 1.280 293 G CA -0.012 45.176 45.100 0.147 0.000 0.837 293 G HN 0.396 nan 8.290 nan 0.000 0.482 294 E N -1.467 118.743 120.200 0.018 0.000 2.408 294 E HA 0.726 5.075 4.350 -0.002 0.000 0.275 294 E C -1.416 175.410 176.600 0.376 0.000 0.935 294 E CA -1.123 55.425 56.400 0.247 0.000 0.775 294 E CB 2.512 32.291 29.700 0.131 0.000 1.277 294 E HN 0.924 nan 8.360 nan 0.000 0.455 295 F N -0.695 119.557 119.950 0.504 0.000 2.561 295 F HA 0.705 5.231 4.527 -0.002 0.000 0.321 295 F C -0.818 175.223 175.800 0.401 0.000 1.065 295 F CA -0.942 57.344 58.000 0.476 0.000 0.934 295 F CB 1.665 41.030 39.000 0.608 0.000 1.215 295 F HN 0.619 nan 8.300 nan 0.000 0.471 296 E N 2.769 123.277 120.200 0.514 0.000 2.288 296 E HA 0.626 4.975 4.350 -0.002 0.000 0.268 296 E C -1.886 174.964 176.600 0.417 0.000 0.885 296 E CA -1.058 55.574 56.400 0.387 0.000 0.767 296 E CB 2.598 32.439 29.700 0.234 0.000 1.220 296 E HN 0.795 nan 8.360 nan 0.000 0.427 297 L N 3.108 124.571 121.223 0.400 0.000 2.265 297 L HA 0.355 4.694 4.340 -0.002 0.000 0.289 297 L C -0.195 176.719 176.870 0.074 0.000 1.033 297 L CA -0.664 54.340 54.840 0.273 0.000 0.814 297 L CB 0.531 42.810 42.059 0.367 0.000 1.203 297 L HN 0.713 nan 8.230 nan 0.000 0.423 298 N N 1.851 120.454 118.700 -0.162 0.000 2.143 298 N HA 0.155 4.894 4.740 -0.002 0.000 0.229 298 N C -0.088 175.222 175.510 -0.333 0.000 1.294 298 N CA -0.519 52.057 53.050 -0.790 0.000 0.883 298 N CB 0.722 38.508 38.487 -1.169 0.000 1.148 298 N HN 0.440 nan 8.380 nan 0.000 0.511 299 R N 0.004 120.510 120.500 0.010 0.000 2.515 299 R HA 0.342 4.681 4.340 -0.002 0.000 0.278 299 R C -1.598 174.853 176.300 0.251 0.000 1.107 299 R CA -0.487 55.693 56.100 0.133 0.000 0.945 299 R CB 1.132 31.505 30.300 0.121 0.000 1.219 299 R HN 0.167 nan 8.270 nan 0.000 0.434 300 N N 3.621 122.464 118.700 0.238 0.000 2.518 300 N HA 0.312 5.051 4.740 -0.002 0.000 0.283 300 N C -2.481 173.209 175.510 0.299 0.000 1.119 300 N CA -1.394 51.808 53.050 0.252 0.000 0.983 300 N CB 1.078 39.693 38.487 0.213 0.000 1.139 300 N HN 0.240 nan 8.380 nan 0.000 0.465 301 P HA 0.006 nan 4.420 nan 0.000 0.269 301 P C -0.034 177.406 177.300 0.233 0.000 1.209 301 P CA 0.001 63.311 63.100 0.350 0.000 0.776 301 P CB 0.709 32.565 31.700 0.260 0.000 0.876 302 Q N 0.850 120.759 119.800 0.182 0.000 2.123 302 Q HA -0.051 4.288 4.340 -0.002 0.000 0.199 302 Q C 0.548 176.634 176.000 0.144 0.000 0.966 302 Q CA 1.023 56.905 55.803 0.133 0.000 0.845 302 Q CB 0.094 28.882 28.738 0.084 0.000 0.907 302 Q HN 0.461 nan 8.270 nan 0.000 0.439 303 N N -0.982 117.808 118.700 0.151 0.000 2.461 303 N HA 0.006 4.745 4.740 -0.002 0.000 0.284 303 N C -0.574 175.057 175.510 0.201 0.000 1.049 303 N CA -0.087 53.069 53.050 0.177 0.000 0.889 303 N CB 1.056 39.634 38.487 0.152 0.000 1.365 303 N HN 0.050 nan 8.380 nan 0.000 0.499 304 Y N 4.817 125.198 120.300 0.135 0.000 2.181 304 Y HA -0.184 4.366 4.550 -0.002 0.000 0.288 304 Y C 1.743 177.711 175.900 0.113 0.000 1.146 304 Y CA 1.680 59.855 58.100 0.125 0.000 1.164 304 Y CB -0.195 38.344 38.460 0.132 0.000 0.982 304 Y HN 0.655 nan 8.280 nan 0.000 0.515 305 F N 0.562 120.638 119.950 0.209 0.000 2.069 305 F HA -0.192 4.334 4.527 -0.002 0.000 0.298 305 F C 2.311 178.088 175.800 -0.038 0.000 1.113 305 F CA 2.036 60.094 58.000 0.096 0.000 1.214 305 F CB -0.848 38.218 39.000 0.111 0.000 0.978 305 F HN 0.056 nan 8.300 nan 0.000 0.474 306 A N -0.458 122.402 122.820 0.067 0.000 1.968 306 A HA -0.098 4.221 4.320 -0.002 0.000 0.217 306 A C 1.999 179.455 177.584 -0.213 0.000 1.169 306 A CA 1.778 53.785 52.037 -0.051 0.000 0.638 306 A CB -0.564 18.505 19.000 0.116 0.000 0.812 306 A HN 0.611 nan 8.150 nan 0.000 0.446 307 E N -1.292 118.778 120.200 -0.217 0.000 2.330 307 E HA 0.092 4.441 4.350 -0.002 0.000 0.200 307 E C 1.601 177.898 176.600 -0.504 0.000 0.922 307 E CA 0.645 56.852 56.400 -0.322 0.000 0.935 307 E CB 0.319 29.928 29.700 -0.152 0.000 0.917 307 E HN 0.358 nan 8.360 nan 0.000 0.491 308 V N 0.813 120.444 119.914 -0.471 0.000 2.627 308 V HA -0.070 4.049 4.120 -0.002 0.000 0.239 308 V C 2.135 177.946 176.094 -0.472 0.000 1.077 308 V CA 1.179 63.204 62.300 -0.459 0.000 1.103 308 V CB -0.001 31.342 31.823 -0.800 0.000 0.802 308 V HN 0.050 nan 8.190 nan 0.000 0.482 309 E N 0.939 120.774 120.200 -0.608 0.000 2.077 309 E HA -0.216 4.133 4.350 -0.002 0.000 0.193 309 E C 2.129 178.477 176.600 -0.420 0.000 0.989 309 E CA 1.570 57.730 56.400 -0.399 0.000 0.800 309 E CB -0.210 29.307 29.700 -0.305 0.000 0.746 309 E HN 0.610 nan 8.360 nan 0.000 0.452 310 Q N -0.262 119.204 119.800 -0.556 0.000 2.444 310 Q HA 0.227 4.566 4.340 -0.002 0.000 0.206 310 Q C -0.063 175.729 176.000 -0.348 0.000 0.948 310 Q CA 0.211 55.738 55.803 -0.460 0.000 0.946 310 Q CB 0.346 28.792 28.738 -0.487 0.000 1.027 310 Q HN 0.215 nan 8.270 nan 0.000 0.513 311 A N 1.081 123.691 122.820 -0.350 0.000 2.511 311 A HA 0.446 4.765 4.320 -0.002 0.000 0.242 311 A C -0.155 177.247 177.584 -0.304 0.000 1.069 311 A CA 0.230 52.036 52.037 -0.385 0.000 0.763 311 A CB 0.248 19.058 19.000 -0.317 0.000 1.001 311 A HN 0.267 nan 8.150 nan 0.000 0.498 312 A N 2.287 124.869 122.820 -0.396 0.000 2.332 312 A HA 0.695 5.014 4.320 -0.002 0.000 0.300 312 A C -1.016 176.364 177.584 -0.341 0.000 1.153 312 A CA -0.406 51.483 52.037 -0.247 0.000 0.764 312 A CB 0.433 19.312 19.000 -0.202 0.000 1.174 312 A HN 0.656 nan 8.150 nan 0.000 0.467 313 F N 1.869 121.774 119.950 -0.074 0.000 2.426 313 F HA 0.414 4.940 4.527 -0.001 0.000 0.348 313 F C 0.543 176.289 175.800 -0.090 0.000 1.124 313 F CA -0.338 57.590 58.000 -0.121 0.000 1.008 313 F CB 1.860 40.740 39.000 -0.198 0.000 1.139 313 F HN 0.686 nan 8.300 nan 0.000 0.452 314 N N 5.000 123.725 118.700 0.042 0.000 2.443 314 N HA 0.319 5.058 4.740 -0.002 0.000 0.269 314 N C -2.255 173.204 175.510 -0.085 0.000 0.985 314 N CA -2.022 51.010 53.050 -0.029 0.000 0.921 314 N CB 2.068 40.591 38.487 0.060 0.000 1.195 314 N HN 0.157 nan 8.380 nan 0.000 0.492 315 P HA -0.131 nan 4.420 nan 0.000 0.220 315 P C 0.742 178.148 177.300 0.176 0.000 1.144 315 P CA 0.924 63.983 63.100 -0.069 0.000 0.800 315 P CB 0.220 31.778 31.700 -0.236 0.000 0.772 316 A N -0.950 121.922 122.820 0.087 0.000 2.119 316 A HA -0.110 4.209 4.320 -0.002 0.000 0.217 316 A C 1.043 178.837 177.584 0.349 0.000 1.153 316 A CA 0.674 52.844 52.037 0.222 0.000 0.692 316 A CB -1.336 17.702 19.000 0.062 0.000 0.799 316 A HN 0.276 nan 8.150 nan 0.000 0.458 317 N N 0.193 119.031 118.700 0.230 0.000 2.671 317 N HA 0.332 5.071 4.740 -0.002 0.000 0.274 317 N C -0.687 174.988 175.510 0.274 0.000 1.188 317 N CA -0.336 52.833 53.050 0.199 0.000 1.065 317 N CB 0.760 39.317 38.487 0.118 0.000 1.415 317 N HN 0.158 nan 8.380 nan 0.000 0.511 318 V N 1.663 121.719 119.914 0.236 0.000 3.193 318 V HA 0.537 4.656 4.120 -0.002 0.000 0.320 318 V C 0.019 176.106 176.094 -0.011 0.000 1.112 318 V CA -0.628 61.744 62.300 0.120 0.000 1.026 318 V CB 2.046 33.854 31.823 -0.026 0.000 1.128 318 V HN 0.233 nan 8.190 nan 0.000 0.452 319 V N 0.292 120.105 119.914 -0.168 0.000 3.040 319 V HA 0.697 4.816 4.120 -0.002 0.000 0.312 319 V C -2.861 173.135 176.094 -0.163 0.000 1.115 319 V CA -2.886 59.316 62.300 -0.163 0.000 0.998 319 V CB 1.465 33.168 31.823 -0.199 0.000 1.042 319 V HN 0.706 nan 8.190 nan 0.000 0.433 320 P HA 0.322 nan 4.420 nan 0.000 0.262 320 P C 0.944 178.222 177.300 -0.037 0.000 1.182 320 P CA 1.961 65.068 63.100 0.011 0.000 0.761 320 P CB 0.559 32.380 31.700 0.202 0.000 0.795 321 G N 2.356 111.145 108.800 -0.018 0.000 2.195 321 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.224 321 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.224 321 G C -0.047 174.872 174.900 0.031 0.000 0.990 321 G CA -0.328 44.759 45.100 -0.022 0.000 0.639 321 G HN 0.497 nan 8.290 nan 0.000 0.514 322 I N 0.633 121.182 120.570 -0.035 0.000 2.569 322 I HA 0.701 4.870 4.170 -0.002 0.000 0.290 322 I C 0.022 176.088 176.117 -0.085 0.000 1.088 322 I CA -0.655 60.660 61.300 0.024 0.000 1.047 322 I CB 2.157 40.013 38.000 -0.240 0.000 1.237 322 I HN 0.136 nan 8.210 nan 0.000 0.421 323 S N 3.685 119.373 115.700 -0.019 0.000 2.998 323 S HA 0.725 5.194 4.470 -0.002 0.000 0.321 323 S C -0.906 173.671 174.600 -0.039 0.000 1.171 323 S CA -0.386 57.628 58.200 -0.309 0.000 0.882 323 S CB 0.980 64.042 63.200 -0.229 0.000 1.301 323 S HN 0.310 nan 8.310 nan 0.000 0.629 324 F N 1.694 121.828 119.950 0.307 0.000 2.363 324 F HA 0.788 5.314 4.527 -0.002 0.000 0.332 324 F C 0.971 176.922 175.800 0.250 0.000 1.039 324 F CA -0.207 57.940 58.000 0.244 0.000 1.127 324 F CB 0.122 39.182 39.000 0.101 0.000 1.701 324 F HN 0.638 nan 8.300 nan 0.000 0.532 325 S N -0.947 114.911 115.700 0.264 0.000 2.625 325 S HA 0.479 4.948 4.470 -0.002 0.000 0.271 325 S C -2.742 171.705 174.600 -0.255 0.000 1.161 325 S CA -1.138 57.076 58.200 0.023 0.000 0.820 325 S CB 1.651 64.812 63.200 -0.064 0.000 1.137 325 S HN 0.251 nan 8.310 nan 0.000 0.470 326 P HA 0.125 nan 4.420 nan 0.000 0.252 326 P C -0.229 176.803 177.300 -0.447 0.000 1.265 326 P CA 0.148 62.906 63.100 -0.570 0.000 0.775 326 P CB -0.677 30.586 31.700 -0.728 0.000 1.128 327 D N 1.377 121.586 120.400 -0.317 0.000 2.479 327 D HA -0.079 4.561 4.640 -0.002 0.000 0.257 327 D C 1.115 177.356 176.300 -0.098 0.000 1.230 327 D CA 0.431 54.390 54.000 -0.069 0.000 0.912 327 D CB 0.722 41.532 40.800 0.017 0.000 1.130 327 D HN 0.052 nan 8.370 nan 0.000 0.515 328 K N 3.646 124.025 120.400 -0.034 0.000 2.152 328 K HA -0.144 4.175 4.320 -0.002 0.000 0.206 328 K C 1.959 178.552 176.600 -0.012 0.000 1.048 328 K CA 0.834 57.109 56.287 -0.019 0.000 0.933 328 K CB -0.004 32.518 32.500 0.036 0.000 0.721 328 K HN 0.517 nan 8.250 nan 0.000 0.447 329 M N 0.548 120.167 119.600 0.032 0.000 2.086 329 M HA -0.134 4.346 4.480 -0.002 0.000 0.261 329 M C 2.328 178.574 176.300 -0.089 0.000 1.067 329 M CA 1.188 56.532 55.300 0.072 0.000 1.116 329 M CB -0.846 31.889 32.600 0.225 0.000 1.348 329 M HN 0.157 nan 8.290 nan 0.000 0.407 330 L N 0.992 122.002 121.223 -0.353 0.000 2.046 330 L HA -0.184 4.155 4.340 -0.002 0.000 0.208 330 L C 2.462 179.094 176.870 -0.397 0.000 1.077 330 L CA 1.840 56.234 54.840 -0.744 0.000 0.747 330 L CB -0.901 40.586 42.059 -0.954 0.000 0.896 330 L HN 0.294 nan 8.230 nan 0.000 0.432 331 Q N -0.103 119.535 119.800 -0.270 0.000 2.077 331 Q HA -0.187 4.152 4.340 -0.002 0.000 0.206 331 Q C 2.135 178.059 176.000 -0.125 0.000 0.989 331 Q CA 1.884 57.568 55.803 -0.199 0.000 0.853 331 Q CB -1.045 27.615 28.738 -0.130 0.000 0.907 331 Q HN 0.679 nan 8.270 nan 0.000 0.418 332 G N 0.803 109.564 108.800 -0.066 0.000 2.422 332 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.218 332 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.218 332 G C 1.516 176.430 174.900 0.024 0.000 1.146 332 G CA 0.496 45.604 45.100 0.013 0.000 0.769 332 G HN 0.285 nan 8.290 nan 0.000 0.547 333 R N -0.135 120.336 120.500 -0.048 0.000 2.148 333 R HA 0.125 4.464 4.340 -0.002 0.000 0.227 333 R C 2.423 178.722 176.300 -0.001 0.000 1.103 333 R CA 0.434 56.548 56.100 0.023 0.000 0.983 333 R CB -0.365 29.899 30.300 -0.060 0.000 0.874 333 R HN 0.343 nan 8.270 nan 0.000 0.451 334 L N -0.249 120.901 121.223 -0.122 0.000 2.261 334 L HA -0.176 4.163 4.340 -0.002 0.000 0.216 334 L C 2.104 178.984 176.870 0.016 0.000 1.114 334 L CA 0.979 55.722 54.840 -0.161 0.000 0.777 334 L CB -0.360 41.489 42.059 -0.350 0.000 0.910 334 L HN 0.173 nan 8.230 nan 0.000 0.440 335 F N 0.619 120.533 119.950 -0.061 0.000 2.243 335 F HA 0.155 4.681 4.527 -0.002 0.000 0.287 335 F C 2.418 178.224 175.800 0.009 0.000 1.067 335 F CA 0.742 58.726 58.000 -0.027 0.000 1.304 335 F CB -0.425 38.554 39.000 -0.035 0.000 1.087 335 F HN -0.095 nan 8.300 nan 0.000 0.513 336 A N -0.470 122.161 122.820 -0.315 0.000 1.972 336 A HA -0.144 4.175 4.320 -0.002 0.000 0.219 336 A C 1.964 179.305 177.584 -0.405 0.000 1.169 336 A CA 1.596 53.316 52.037 -0.528 0.000 0.635 336 A CB -1.382 17.439 19.000 -0.299 0.000 0.810 336 A HN 0.545 nan 8.150 nan 0.000 0.446 337 Y N -0.165 119.966 120.300 -0.281 0.000 2.130 337 Y HA 0.033 4.582 4.550 -0.002 0.000 0.287 337 Y C 2.849 178.644 175.900 -0.175 0.000 1.124 337 Y CA 0.918 58.903 58.100 -0.192 0.000 1.118 337 Y CB -1.138 37.248 38.460 -0.123 0.000 0.994 337 Y HN 0.290 nan 8.280 nan 0.000 0.497 338 G N -0.462 108.350 108.800 0.021 0.000 2.469 338 G HA2 -0.370 3.589 3.960 -0.002 0.000 0.220 338 G HA3 -0.370 3.589 3.960 -0.002 0.000 0.220 338 G C 1.288 176.142 174.900 -0.077 0.000 1.136 338 G CA 1.524 46.626 45.100 0.004 0.000 0.759 338 G HN 0.440 nan 8.290 nan 0.000 0.562 339 D N 0.665 120.922 120.400 -0.238 0.000 2.084 339 D HA 0.004 4.643 4.640 -0.002 0.000 0.194 339 D C 2.726 178.918 176.300 -0.179 0.000 0.990 339 D CA 1.689 55.516 54.000 -0.289 0.000 0.826 339 D CB -0.410 39.948 40.800 -0.737 0.000 0.971 339 D HN 0.238 nan 8.370 nan 0.000 0.453 340 A N -0.243 122.444 122.820 -0.223 0.000 1.933 340 A HA -0.213 4.106 4.320 -0.002 0.000 0.218 340 A C 2.189 179.725 177.584 -0.081 0.000 1.175 340 A CA 1.748 53.704 52.037 -0.136 0.000 0.628 340 A CB -0.694 18.171 19.000 -0.225 0.000 0.814 340 A HN 0.371 nan 8.150 nan 0.000 0.444 341 Q N -0.817 118.890 119.800 -0.154 0.000 2.123 341 Q HA -0.066 4.273 4.340 -0.002 0.000 0.199 341 Q C 2.307 178.115 176.000 -0.319 0.000 0.966 341 Q CA 1.216 56.833 55.803 -0.310 0.000 0.845 341 Q CB -0.114 28.368 28.738 -0.427 0.000 0.907 341 Q HN 0.612 nan 8.270 nan 0.000 0.439 342 R N -0.504 119.948 120.500 -0.080 0.000 2.081 342 R HA -0.186 4.153 4.340 -0.002 0.000 0.235 342 R C 2.089 178.409 176.300 0.034 0.000 1.131 342 R CA 1.536 57.665 56.100 0.048 0.000 0.960 342 R CB -0.352 29.993 30.300 0.074 0.000 0.856 342 R HN 0.306 nan 8.270 nan 0.000 0.436 343 Y N 1.463 121.718 120.300 -0.076 0.000 2.133 343 Y HA -0.209 4.340 4.550 -0.001 0.000 0.287 343 Y C 2.518 178.377 175.900 -0.069 0.000 1.134 343 Y CA 1.637 59.700 58.100 -0.062 0.000 1.133 343 Y CB -0.193 38.229 38.460 -0.064 0.000 0.987 343 Y HN -0.153 nan 8.280 nan 0.000 0.502 344 R N -0.210 120.165 120.500 -0.207 0.000 2.092 344 R HA -0.057 4.282 4.340 -0.002 0.000 0.231 344 R C 1.447 177.592 176.300 -0.258 0.000 1.119 344 R CA 2.002 57.932 56.100 -0.283 0.000 0.970 344 R CB -0.179 30.043 30.300 -0.131 0.000 0.864 344 R HN 0.512 nan 8.270 nan 0.000 0.440 345 L N -1.153 119.933 121.223 -0.227 0.000 2.781 345 L HA 0.401 4.740 4.340 -0.002 0.000 0.245 345 L C 0.325 177.159 176.870 -0.061 0.000 1.118 345 L CA 0.066 54.803 54.840 -0.171 0.000 0.918 345 L CB 1.318 43.217 42.059 -0.267 0.000 1.246 345 L HN 0.425 nan 8.230 nan 0.000 0.526 346 G N -0.100 108.674 108.800 -0.042 0.000 2.650 346 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.686 346 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.686 346 G C 0.092 175.058 174.900 0.110 0.000 1.205 346 G CA -0.352 44.758 45.100 0.016 0.000 0.781 346 G HN -0.267 nan 8.290 nan 0.000 0.648 347 V N 0.835 120.778 119.914 0.048 0.000 2.469 347 V HA -0.113 4.006 4.120 -0.002 0.000 0.251 347 V C 1.916 177.943 176.094 -0.111 0.000 1.064 347 V CA 2.517 64.823 62.300 0.010 0.000 1.066 347 V CB -0.275 31.533 31.823 -0.025 0.000 0.667 347 V HN 0.673 nan 8.190 nan 0.000 0.461 348 N N -0.122 118.513 118.700 -0.109 0.000 2.322 348 N HA 0.025 4.764 4.740 -0.002 0.000 0.216 348 N C 1.248 176.581 175.510 -0.295 0.000 1.144 348 N CA 0.733 53.630 53.050 -0.255 0.000 0.830 348 N CB -0.231 38.206 38.487 -0.083 0.000 1.034 348 N HN 0.904 nan 8.380 nan 0.000 0.484 349 H N -0.617 118.354 119.070 -0.165 0.000 2.489 349 H HA -0.036 4.519 4.556 -0.002 0.000 0.295 349 H C 1.316 176.550 175.328 -0.156 0.000 1.082 349 H CA 1.212 57.176 56.048 -0.140 0.000 1.295 349 H CB -0.139 29.545 29.762 -0.130 0.000 1.380 349 H HN 0.154 nan 8.280 nan 0.000 0.548 350 Q N -0.134 119.324 119.800 -0.569 0.000 2.482 350 Q HA -0.052 4.287 4.340 -0.002 0.000 0.209 350 Q C 0.911 176.822 176.000 -0.149 0.000 0.961 350 Q CA 0.332 55.941 55.803 -0.322 0.000 0.945 350 Q CB 0.152 28.687 28.738 -0.338 0.000 1.012 350 Q HN 0.719 nan 8.270 nan 0.000 0.515 351 H N -0.590 118.421 119.070 -0.097 0.000 2.535 351 H HA 0.106 4.661 4.556 -0.001 0.000 0.273 351 H C 0.287 175.578 175.328 -0.061 0.000 0.983 351 H CA 0.101 56.106 56.048 -0.072 0.000 1.238 351 H CB 0.070 29.788 29.762 -0.073 0.000 1.412 351 H HN 0.181 nan 8.280 nan 0.000 0.562 352 I N 3.165 123.758 120.570 0.039 0.000 2.668 352 I HA -0.057 4.112 4.170 -0.002 0.000 0.285 352 I C -1.077 175.014 176.117 -0.042 0.000 1.168 352 I CA -1.162 60.132 61.300 -0.011 0.000 1.424 352 I CB 0.838 38.809 38.000 -0.048 0.000 1.377 352 I HN -0.050 nan 8.210 nan 0.000 0.560 353 P HA -0.229 nan 4.420 nan 0.000 0.216 353 P C 1.751 178.991 177.300 -0.100 0.000 1.154 353 P CA 1.036 64.090 63.100 -0.076 0.000 0.865 353 P CB 0.177 31.826 31.700 -0.084 0.000 0.789 354 V N -0.181 119.650 119.914 -0.137 0.000 2.490 354 V HA -0.204 3.916 4.120 -0.002 0.000 0.250 354 V C 1.604 177.639 176.094 -0.099 0.000 1.061 354 V CA 2.027 64.221 62.300 -0.178 0.000 1.064 354 V CB -0.980 30.568 31.823 -0.458 0.000 0.670 354 V HN 0.113 nan 8.190 nan 0.000 0.461 355 N N 0.434 119.065 118.700 -0.115 0.000 2.422 355 N HA 0.164 4.903 4.740 -0.002 0.000 0.181 355 N C 0.565 176.081 175.510 0.011 0.000 1.080 355 N CA 0.776 53.776 53.050 -0.083 0.000 0.893 355 N CB -0.071 38.368 38.487 -0.080 0.000 0.973 355 N HN 0.536 nan 8.380 nan 0.000 0.456 356 A N 2.556 125.396 122.820 0.034 0.000 2.388 356 A HA 0.383 4.702 4.320 -0.002 0.000 0.257 356 A C -2.061 175.586 177.584 0.106 0.000 1.095 356 A CA -1.066 51.001 52.037 0.050 0.000 0.791 356 A CB 0.135 19.146 19.000 0.019 0.000 1.029 356 A HN -0.020 nan 8.150 nan 0.000 0.489 357 P HA 0.218 nan 4.420 nan 0.000 0.272 357 P C -0.146 177.200 177.300 0.077 0.000 1.230 357 P CA -0.120 63.063 63.100 0.137 0.000 0.788 357 P CB 0.811 32.571 31.700 0.101 0.000 0.949 358 R N -0.106 120.448 120.500 0.090 0.000 2.334 358 R HA 0.136 4.475 4.340 -0.002 0.000 0.212 358 R C 0.808 177.124 176.300 0.028 0.000 0.897 358 R CA 0.168 56.272 56.100 0.006 0.000 1.056 358 R CB -0.255 30.016 30.300 -0.048 0.000 1.046 358 R HN 0.641 nan 8.270 nan 0.000 0.513 359 C N -0.398 118.935 119.300 0.055 0.000 2.365 359 C HA 0.600 5.059 4.460 -0.002 0.000 0.374 359 C C -2.141 172.874 174.990 0.041 0.000 1.318 359 C CA -2.439 56.605 59.018 0.042 0.000 2.239 359 C CB 0.491 28.256 27.740 0.043 0.000 2.144 359 C HN 0.057 nan 8.230 nan 0.000 0.581 360 P HA 0.306 nan 4.420 nan 0.000 0.264 360 P C -0.709 176.637 177.300 0.076 0.000 1.193 360 P CA 0.338 63.465 63.100 0.045 0.000 0.763 360 P CB 0.370 32.084 31.700 0.024 0.000 0.810 361 V N 4.494 124.483 119.914 0.125 0.000 2.577 361 V HA 0.344 4.463 4.120 -0.002 0.000 0.303 361 V C -1.097 175.194 176.094 0.328 0.000 1.042 361 V CA -0.363 62.047 62.300 0.182 0.000 0.872 361 V CB 1.385 33.306 31.823 0.163 0.000 0.998 361 V HN 0.652 nan 8.190 nan 0.000 0.423 362 H N 4.858 124.046 119.070 0.197 0.000 2.538 362 H HA 0.272 4.827 4.556 -0.002 0.000 0.239 362 H C 0.364 175.854 175.328 0.269 0.000 1.401 362 H CA 0.436 56.645 56.048 0.269 0.000 1.499 362 H CB 1.275 31.115 29.762 0.130 0.000 1.624 362 H HN 0.750 nan 8.280 nan 0.000 0.524 363 S N 2.254 118.082 115.700 0.213 0.000 2.577 363 S HA -0.047 4.422 4.470 -0.002 0.000 0.219 363 S C 1.004 175.342 174.600 -0.436 0.000 0.962 363 S CA 0.178 58.352 58.200 -0.044 0.000 0.921 363 S CB -0.233 62.997 63.200 0.050 0.000 0.789 363 S HN 0.774 nan 8.310 nan 0.000 0.497 364 Y N 1.875 121.647 120.300 -0.880 0.000 2.802 364 Y HA -0.377 4.172 4.550 -0.001 0.000 0.485 364 Y C 0.217 175.650 175.900 -0.779 0.000 1.190 364 Y CA 1.910 59.060 58.100 -1.582 0.000 2.757 364 Y CB -1.936 35.766 38.460 -1.262 0.000 0.919 364 Y HN 0.567 nan 8.280 nan 0.000 0.540 365 H N 3.772 122.759 119.070 -0.138 0.000 3.001 365 H HA 0.370 4.925 4.556 -0.002 0.000 0.334 365 H C 0.344 175.628 175.328 -0.073 0.000 1.034 365 H CA 0.874 56.860 56.048 -0.103 0.000 1.420 365 H CB 0.282 30.052 29.762 0.013 0.000 1.405 365 H HN 0.238 nan 8.280 nan 0.000 0.593 366 R N 2.186 122.673 120.500 -0.022 0.000 2.832 366 R HA 0.216 4.555 4.340 -0.002 0.000 0.271 366 R C 0.376 176.685 176.300 0.016 0.000 0.996 366 R CA -0.751 55.348 56.100 -0.001 0.000 0.977 366 R CB 1.135 31.393 30.300 -0.071 0.000 1.168 366 R HN 0.693 nan 8.270 nan 0.000 0.482 367 D N -0.061 120.352 120.400 0.021 0.000 3.497 367 D HA -0.207 4.432 4.640 -0.002 0.000 0.178 367 D C 0.394 176.703 176.300 0.016 0.000 1.185 367 D CA 2.036 56.045 54.000 0.015 0.000 1.091 367 D CB -1.121 39.685 40.800 0.010 0.000 0.574 367 D HN 0.884 nan 8.370 nan 0.000 0.650 368 G N -0.901 107.905 108.800 0.009 0.000 2.733 368 G HA2 0.399 4.358 3.960 -0.002 0.000 0.686 368 G HA3 0.399 4.358 3.960 -0.002 0.000 0.686 368 G C 0.075 174.980 174.900 0.008 0.000 1.373 368 G CA 0.464 45.567 45.100 0.005 0.000 0.838 368 G HN 1.506 nan 8.290 nan 0.000 0.588 369 A N 2.044 124.867 122.820 0.005 0.000 2.531 369 A HA 0.571 4.890 4.320 -0.002 0.000 0.236 369 A C 1.523 179.115 177.584 0.012 0.000 1.062 369 A CA 1.407 53.447 52.037 0.005 0.000 0.760 369 A CB -0.061 18.939 19.000 -0.001 0.000 0.995 369 A HN 2.185 nan 8.150 nan 0.000 0.501 370 M N 0.258 119.866 119.600 0.012 0.000 2.253 370 M HA -0.137 4.342 4.480 -0.002 0.000 0.195 370 M C 0.129 176.450 176.300 0.035 0.000 0.512 370 M CA 0.688 56.000 55.300 0.020 0.000 0.442 370 M CB -1.610 31.003 32.600 0.023 0.000 1.189 370 M HN 0.833 nan 8.290 nan 0.000 0.923 371 R N 1.201 121.715 120.500 0.023 0.000 2.220 371 R HA 0.434 4.773 4.340 -0.002 0.000 0.340 371 R C 0.909 177.195 176.300 -0.024 0.000 1.076 371 R CA 0.195 56.307 56.100 0.020 0.000 0.920 371 R CB 0.352 30.656 30.300 0.008 0.000 1.062 371 R HN 0.350 nan 8.270 nan 0.000 0.469 372 V N 0.199 120.081 119.914 -0.054 0.000 3.477 372 V HA 0.238 4.357 4.120 -0.002 0.000 0.297 372 V C 0.601 176.601 176.094 -0.157 0.000 1.433 372 V CA 0.556 62.806 62.300 -0.082 0.000 1.052 372 V CB 0.601 32.393 31.823 -0.052 0.000 0.895 372 V HN 0.661 nan 8.190 nan 0.000 0.438 373 D N 0.647 120.886 120.400 -0.269 0.000 2.328 373 D HA 0.284 4.923 4.640 -0.002 0.000 0.221 373 D C 1.631 177.772 176.300 -0.264 0.000 1.072 373 D CA 0.719 54.510 54.000 -0.349 0.000 0.850 373 D CB 0.458 40.857 40.800 -0.668 0.000 0.922 373 D HN 0.832 nan 8.370 nan 0.000 0.516 374 G N 1.506 110.196 108.800 -0.183 0.000 2.241 374 G HA2 -0.404 3.555 3.960 -0.002 0.000 0.244 374 G HA3 -0.404 3.555 3.960 -0.002 0.000 0.244 374 G C 0.695 175.515 174.900 -0.134 0.000 0.998 374 G CA 0.241 45.263 45.100 -0.130 0.000 0.621 374 G HN 0.554 nan 8.290 nan 0.000 0.519 375 N N -1.216 117.335 118.700 -0.248 0.000 2.747 375 N HA -0.206 4.533 4.740 -0.002 0.000 0.249 375 N C 0.707 176.178 175.510 -0.066 0.000 1.107 375 N CA 1.778 54.703 53.050 -0.209 0.000 0.707 375 N CB -1.869 36.585 38.487 -0.055 0.000 1.054 375 N HN 1.504 nan 8.380 nan 0.000 0.555 376 F N -3.213 116.773 119.950 0.060 0.000 3.069 376 F HA -0.238 4.288 4.527 -0.002 0.000 0.285 376 F C 1.790 177.630 175.800 0.067 0.000 0.827 376 F CA 1.612 59.671 58.000 0.098 0.000 1.108 376 F CB -1.677 37.447 39.000 0.207 0.000 1.252 376 F HN 0.598 nan 8.300 nan 0.000 0.483 377 G N 0.169 109.051 108.800 0.137 0.000 2.634 377 G HA2 -0.413 3.546 3.960 -0.002 0.000 0.309 377 G HA3 -0.413 3.546 3.960 -0.002 0.000 0.309 377 G C 0.837 175.804 174.900 0.112 0.000 1.265 377 G CA 0.651 45.808 45.100 0.096 0.000 0.998 377 G HN 0.683 nan 8.290 nan 0.000 0.551 378 S N 0.918 116.672 115.700 0.090 0.000 2.593 378 S HA 0.267 4.737 4.470 -0.002 0.000 0.217 378 S C 1.021 175.675 174.600 0.091 0.000 0.966 378 S CA 0.996 59.244 58.200 0.080 0.000 0.914 378 S CB 0.133 63.365 63.200 0.054 0.000 0.776 378 S HN 0.860 nan 8.310 nan 0.000 0.523 379 T N 5.104 119.726 114.554 0.113 0.000 2.866 379 T HA 0.125 4.474 4.350 -0.002 0.000 0.293 379 T C 0.455 175.236 174.700 0.135 0.000 1.005 379 T CA -0.268 61.881 62.100 0.083 0.000 1.162 379 T CB -0.316 68.595 68.868 0.071 0.000 0.968 379 T HN 0.274 nan 8.240 nan 0.000 0.530 380 L N 1.992 123.267 121.223 0.086 0.000 2.503 380 L HA 0.431 4.770 4.340 -0.002 0.000 0.287 380 L C 1.268 178.298 176.870 0.267 0.000 1.252 380 L CA 0.179 55.101 54.840 0.135 0.000 0.835 380 L CB -0.120 41.948 42.059 0.015 0.000 1.099 380 L HN 0.571 nan 8.230 nan 0.000 0.516 381 G N 0.247 109.196 108.800 0.249 0.000 3.192 381 G HA2 0.199 4.158 3.960 -0.002 0.000 0.239 381 G HA3 0.199 4.158 3.960 -0.002 0.000 0.239 381 G C -0.162 174.841 174.900 0.172 0.000 1.084 381 G CA 0.281 45.450 45.100 0.115 0.000 0.784 381 G HN 0.822 nan 8.290 nan 0.000 0.540 382 Y N -1.047 119.399 120.300 0.243 0.000 2.468 382 Y HA 0.839 5.388 4.550 -0.002 0.000 0.342 382 Y C -0.703 175.375 175.900 0.298 0.000 1.021 382 Y CA -2.155 56.085 58.100 0.232 0.000 1.079 382 Y CB 1.836 40.380 38.460 0.141 0.000 1.226 382 Y HN -0.130 nan 8.280 nan 0.000 0.460 383 E N 3.641 124.012 120.200 0.285 0.000 2.304 383 E HA 0.351 4.700 4.350 -0.002 0.000 0.277 383 E C -2.856 173.846 176.600 0.169 0.000 0.898 383 E CA -1.940 54.571 56.400 0.185 0.000 0.764 383 E CB 2.122 31.926 29.700 0.173 0.000 1.216 383 E HN 0.819 nan 8.360 nan 0.000 0.419 384 P HA 0.235 nan 4.420 nan 0.000 0.268 384 P C -0.888 176.530 177.300 0.198 0.000 1.205 384 P CA -0.103 63.081 63.100 0.139 0.000 0.771 384 P CB 0.554 32.321 31.700 0.111 0.000 0.858 385 N N -0.571 118.173 118.700 0.075 0.000 2.647 385 N HA 0.265 5.004 4.740 -0.002 0.000 0.266 385 N C -0.246 175.281 175.510 0.028 0.000 1.373 385 N CA -0.830 52.234 53.050 0.023 0.000 0.807 385 N CB 0.611 38.849 38.487 -0.414 0.000 1.513 385 N HN 0.250 nan 8.380 nan 0.000 0.505 386 D N -1.258 119.173 120.400 0.052 0.000 2.319 386 D HA -0.022 4.617 4.640 -0.002 0.000 0.230 386 D C 0.242 176.537 176.300 -0.008 0.000 1.094 386 D CA 0.521 54.542 54.000 0.034 0.000 0.856 386 D CB -0.050 40.785 40.800 0.059 0.000 0.915 386 D HN 0.675 nan 8.370 nan 0.000 0.517 387 Q N -0.500 119.269 119.800 -0.052 0.000 2.247 387 Q HA 0.274 4.613 4.340 -0.002 0.000 0.211 387 Q C 0.986 176.927 176.000 -0.098 0.000 0.861 387 Q CA 0.200 55.956 55.803 -0.079 0.000 0.949 387 Q CB 0.801 29.471 28.738 -0.113 0.000 1.115 387 Q HN 0.386 nan 8.270 nan 0.000 0.507 388 G N 1.805 110.558 108.800 -0.080 0.000 2.168 388 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.257 388 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.257 388 G C 0.095 174.922 174.900 -0.120 0.000 0.997 388 G CA 0.437 45.492 45.100 -0.075 0.000 0.708 388 G HN 0.288 nan 8.290 nan 0.000 0.520 389 Q N -1.013 118.671 119.800 -0.193 0.000 2.340 389 Q HA 0.432 4.771 4.340 -0.002 0.000 0.249 389 Q C 0.752 176.619 176.000 -0.222 0.000 0.957 389 Q CA 0.083 55.655 55.803 -0.385 0.000 0.882 389 Q CB 0.013 28.387 28.738 -0.606 0.000 1.235 389 Q HN 0.710 nan 8.270 nan 0.000 0.439 390 W N 0.722 122.028 121.300 0.009 0.000 4.949 390 W HA -0.226 4.433 4.660 -0.001 0.000 0.380 390 W C -0.160 176.343 176.519 -0.026 0.000 1.446 390 W CA -0.058 57.273 57.345 -0.023 0.000 0.869 390 W CB -1.970 27.472 29.460 -0.030 0.000 2.591 390 W HN 0.677 nan 8.180 nan 0.000 1.398 391 A N 1.465 124.362 122.820 0.128 0.000 2.451 391 A HA 0.391 4.711 4.320 -0.002 0.000 0.266 391 A C 0.939 178.573 177.584 0.084 0.000 1.119 391 A CA 0.101 52.184 52.037 0.077 0.000 0.786 391 A CB 0.207 19.225 19.000 0.031 0.000 1.061 391 A HN 0.437 nan 8.150 nan 0.000 0.503 392 E N 2.643 122.882 120.200 0.066 0.000 2.409 392 E HA 0.133 4.482 4.350 -0.002 0.000 0.257 392 E C -0.775 175.873 176.600 0.080 0.000 1.150 392 E CA -0.206 56.231 56.400 0.061 0.000 0.942 392 E CB 0.401 30.126 29.700 0.041 0.000 0.979 392 E HN 0.656 nan 8.360 nan 0.000 0.447 393 Q N 1.051 120.916 119.800 0.108 0.000 2.788 393 Q HA 0.177 4.516 4.340 -0.002 0.000 0.261 393 Q C -1.897 174.219 176.000 0.193 0.000 1.029 393 Q CA -1.800 54.113 55.803 0.183 0.000 0.848 393 Q CB 1.389 30.299 28.738 0.286 0.000 1.185 393 Q HN 0.510 nan 8.270 nan 0.000 0.482 394 P HA -0.177 nan 4.420 nan 0.000 0.221 394 P C 0.185 177.504 177.300 0.031 0.000 1.145 394 P CA 1.048 64.187 63.100 0.064 0.000 0.795 394 P CB 0.446 32.165 31.700 0.032 0.000 0.775 395 D N -0.844 119.547 120.400 -0.015 0.000 2.310 395 D HA -0.078 4.561 4.640 -0.002 0.000 0.212 395 D C 1.129 177.261 176.300 -0.279 0.000 0.965 395 D CA 0.822 54.716 54.000 -0.176 0.000 0.879 395 D CB -0.619 40.000 40.800 -0.301 0.000 0.921 395 D HN 0.277 nan 8.370 nan 0.000 0.510 396 F N 0.367 120.313 119.950 -0.008 0.000 2.692 396 F HA 0.127 4.653 4.527 -0.002 0.000 0.303 396 F C 1.233 177.026 175.800 -0.011 0.000 1.114 396 F CA -0.269 57.724 58.000 -0.011 0.000 1.361 396 F CB 0.069 39.064 39.000 -0.009 0.000 1.063 396 F HN -0.312 nan 8.300 nan 0.000 0.550 397 S N 1.172 116.934 115.700 0.104 0.000 2.537 397 S HA 0.034 4.503 4.470 -0.002 0.000 0.286 397 S C 0.333 174.959 174.600 0.043 0.000 1.299 397 S CA -0.430 57.811 58.200 0.067 0.000 1.067 397 S CB 0.231 63.454 63.200 0.038 0.000 0.864 397 S HN 0.323 nan 8.310 nan 0.000 0.494 398 E N 4.455 124.680 120.200 0.042 0.000 2.373 398 E HA 0.286 4.635 4.350 -0.002 0.000 0.263 398 E C -1.959 174.647 176.600 0.011 0.000 1.073 398 E CA -1.738 54.675 56.400 0.022 0.000 0.894 398 E CB 0.329 30.042 29.700 0.021 0.000 1.008 398 E HN 0.558 nan 8.360 nan 0.000 0.420 399 P HA 0.151 nan 4.420 nan 0.000 0.272 399 P C -2.513 174.787 177.300 0.001 0.000 1.223 399 P CA -1.170 61.923 63.100 -0.011 0.000 0.784 399 P CB -0.357 31.322 31.700 -0.034 0.000 0.923 400 P HA 0.144 nan 4.420 nan 0.000 0.270 400 P C -0.658 176.655 177.300 0.021 0.000 1.223 400 P CA -0.126 62.985 63.100 0.017 0.000 0.785 400 P CB 0.212 31.920 31.700 0.013 0.000 0.923 401 L N 2.425 123.673 121.223 0.042 0.000 2.296 401 L HA 0.334 4.673 4.340 -0.002 0.000 0.286 401 L C -0.176 176.725 176.870 0.051 0.000 1.023 401 L CA -0.319 54.559 54.840 0.063 0.000 0.812 401 L CB 0.245 42.366 42.059 0.102 0.000 1.223 401 L HN 0.283 nan 8.230 nan 0.000 0.421 402 N N 3.905 122.635 118.700 0.051 0.000 2.479 402 N HA 0.409 5.148 4.740 -0.002 0.000 0.257 402 N C -1.169 174.361 175.510 0.033 0.000 1.232 402 N CA -0.298 52.774 53.050 0.037 0.000 0.920 402 N CB 0.568 39.075 38.487 0.032 0.000 1.105 402 N HN 0.330 nan 8.380 nan 0.000 0.444 403 L N 1.179 122.412 121.223 0.018 0.000 2.388 403 L HA 0.464 4.804 4.340 -0.002 0.000 0.264 403 L C -0.856 176.011 176.870 -0.005 0.000 0.998 403 L CA -0.423 54.419 54.840 0.003 0.000 0.817 403 L CB 1.954 44.018 42.059 0.009 0.000 1.338 403 L HN 0.595 nan 8.230 nan 0.000 0.414 404 D N 0.808 121.191 120.400 -0.028 0.000 2.970 404 D HA 0.671 5.310 4.640 -0.002 0.000 0.230 404 D C -0.441 175.824 176.300 -0.060 0.000 1.276 404 D CA 0.430 54.410 54.000 -0.033 0.000 0.910 404 D CB 1.736 42.509 40.800 -0.044 0.000 1.590 404 D HN 0.878 nan 8.370 nan 0.000 0.551 405 G N 1.245 110.043 108.800 -0.002 0.000 2.497 405 G HA2 0.485 4.444 3.960 -0.002 0.000 0.686 405 G HA3 0.485 4.444 3.960 -0.002 0.000 0.686 405 G C -0.566 174.449 174.900 0.191 0.000 1.288 405 G CA -0.446 44.687 45.100 0.054 0.000 0.899 405 G HN 0.787 nan 8.290 nan 0.000 0.608 406 A N -0.035 123.017 122.820 0.385 0.000 2.332 406 A HA 0.913 5.232 4.320 -0.002 0.000 0.258 406 A C 1.141 178.929 177.584 0.341 0.000 1.087 406 A CA 0.958 53.175 52.037 0.299 0.000 0.802 406 A CB 0.511 19.640 19.000 0.216 0.000 1.042 406 A HN 2.586 nan 8.150 nan 0.000 0.489 407 A N 0.478 123.392 122.820 0.157 0.000 2.515 407 A HA 0.541 4.860 4.320 -0.002 0.000 0.263 407 A C 0.512 178.078 177.584 -0.030 0.000 1.096 407 A CA 0.750 52.837 52.037 0.084 0.000 0.769 407 A CB -0.897 18.117 19.000 0.024 0.000 1.040 407 A HN 2.466 nan 8.150 nan 0.000 0.505 408 A N 2.774 125.521 122.820 -0.122 0.000 2.566 408 A HA 0.610 4.929 4.320 -0.002 0.000 0.290 408 A C -0.740 176.592 177.584 -0.421 0.000 1.071 408 A CA -0.755 51.039 52.037 -0.405 0.000 0.658 408 A CB 0.521 18.953 19.000 -0.948 0.000 1.285 408 A HN 0.818 nan 8.150 nan 0.000 0.427 409 H N 0.574 119.472 119.070 -0.286 0.000 2.820 409 H HA 0.178 4.733 4.556 -0.002 0.000 0.248 409 H C -1.054 174.206 175.328 -0.114 0.000 1.714 409 H CA 0.033 56.015 56.048 -0.111 0.000 1.334 409 H CB -0.058 29.663 29.762 -0.068 0.000 1.693 409 H HN 0.544 nan 8.280 nan 0.000 0.548 410 W N 1.883 123.236 121.300 0.088 0.000 2.308 410 W HA -0.033 4.626 4.660 -0.002 0.000 0.324 410 W C 0.891 177.463 176.519 0.089 0.000 1.387 410 W CA -0.288 57.101 57.345 0.074 0.000 1.250 410 W CB 0.296 29.785 29.460 0.050 0.000 1.257 410 W HN 0.408 nan 8.180 nan 0.000 0.554 411 D N 2.877 123.442 120.400 0.275 0.000 2.346 411 D HA -0.064 4.575 4.640 -0.002 0.000 0.260 411 D C 1.324 177.710 176.300 0.144 0.000 1.252 411 D CA 0.049 54.130 54.000 0.134 0.000 0.895 411 D CB 0.457 41.295 40.800 0.065 0.000 1.097 411 D HN 0.550 nan 8.370 nan 0.000 0.489 412 H N 3.087 122.260 119.070 0.171 0.000 2.521 412 H HA 0.037 4.592 4.556 -0.002 0.000 0.286 412 H C 1.129 176.536 175.328 0.131 0.000 1.034 412 H CA 1.019 57.155 56.048 0.146 0.000 1.278 412 H CB 0.005 29.855 29.762 0.145 0.000 1.386 412 H HN 0.288 nan 8.280 nan 0.000 0.567 413 R N 0.650 121.039 120.500 -0.186 0.000 2.339 413 R HA -0.051 4.288 4.340 -0.002 0.000 0.199 413 R C 1.622 177.940 176.300 0.029 0.000 1.018 413 R CA 0.689 56.780 56.100 -0.015 0.000 1.036 413 R CB -0.089 30.180 30.300 -0.053 0.000 0.899 413 R HN 0.605 nan 8.270 nan 0.000 0.473 414 E N 1.398 121.624 120.200 0.045 0.000 2.160 414 E HA -0.178 4.171 4.350 -0.002 0.000 0.195 414 E C 0.126 176.726 176.600 -0.000 0.000 0.991 414 E CA 0.868 57.293 56.400 0.042 0.000 0.810 414 E CB 0.117 29.862 29.700 0.074 0.000 0.742 414 E HN 0.075 nan 8.360 nan 0.000 0.466 415 D N 0.700 121.099 120.400 -0.002 0.000 2.411 415 D HA 0.017 4.656 4.640 -0.002 0.000 0.225 415 D C -0.369 175.757 176.300 -0.290 0.000 1.156 415 D CA 0.131 54.083 54.000 -0.080 0.000 0.874 415 D CB 0.782 41.572 40.800 -0.017 0.000 1.034 415 D HN 0.079 nan 8.370 nan 0.000 0.502 416 E N 2.103 122.077 120.200 -0.378 0.000 2.419 416 E HA -0.020 4.329 4.350 -0.002 0.000 0.190 416 E C -0.288 175.807 176.600 -0.841 0.000 1.040 416 E CA -0.174 55.767 56.400 -0.766 0.000 0.900 416 E CB 0.439 29.959 29.700 -0.300 0.000 1.054 416 E HN 0.324 nan 8.360 nan 0.000 0.462 417 D N 0.158 120.228 120.400 -0.549 0.000 2.545 417 D HA -0.039 4.600 4.640 -0.002 0.000 0.227 417 D C -0.018 176.032 176.300 -0.416 0.000 1.150 417 D CA 0.024 53.820 54.000 -0.340 0.000 1.046 417 D CB -0.115 40.600 40.800 -0.141 0.000 1.098 417 D HN 0.112 nan 8.370 nan 0.000 0.502 418 Y N 0.927 120.938 120.300 -0.482 0.000 2.503 418 Y HA 0.133 4.683 4.550 -0.002 0.000 0.278 418 Y C 1.170 176.653 175.900 -0.694 0.000 1.111 418 Y CA 0.137 57.769 58.100 -0.781 0.000 1.270 418 Y CB -0.033 37.574 38.460 -1.421 0.000 1.063 418 Y HN 0.260 nan 8.280 nan 0.000 0.548 419 F N -2.111 117.907 119.950 0.112 0.000 2.752 419 F HA 0.135 4.661 4.527 -0.002 0.000 0.310 419 F C 2.267 178.078 175.800 0.018 0.000 1.097 419 F CA 0.303 58.344 58.000 0.068 0.000 1.238 419 F CB -0.636 38.416 39.000 0.087 0.000 1.061 419 F HN -0.086 nan 8.300 nan 0.000 0.591 420 S N 0.212 115.988 115.700 0.126 0.000 2.368 420 S HA -0.193 4.276 4.470 -0.002 0.000 0.224 420 S C 1.779 176.376 174.600 -0.006 0.000 1.029 420 S CA 1.136 59.379 58.200 0.071 0.000 0.988 420 S CB -0.564 62.666 63.200 0.051 0.000 0.838 420 S HN 0.468 nan 8.310 nan 0.000 0.462 421 Q N 1.371 121.108 119.800 -0.105 0.000 2.083 421 Q HA 0.040 4.379 4.340 -0.002 0.000 0.198 421 Q C -0.434 175.329 176.000 -0.395 0.000 0.969 421 Q CA 1.299 56.940 55.803 -0.270 0.000 0.838 421 Q CB -1.274 27.241 28.738 -0.371 0.000 0.900 421 Q HN 0.501 nan 8.270 nan 0.000 0.436 422 P HA -0.164 nan 4.420 nan 0.000 0.215 422 P C 1.358 178.719 177.300 0.101 0.000 1.157 422 P CA 1.927 64.983 63.100 -0.073 0.000 0.874 422 P CB -0.432 31.342 31.700 0.123 0.000 0.790 423 G N 0.130 109.008 108.800 0.130 0.000 2.476 423 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.218 423 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.218 423 G C 1.226 176.215 174.900 0.148 0.000 1.164 423 G CA 1.266 46.469 45.100 0.173 0.000 0.768 423 G HN 0.192 nan 8.290 nan 0.000 0.560 424 D N 0.116 120.548 120.400 0.055 0.000 2.097 424 D HA -0.090 4.549 4.640 -0.002 0.000 0.195 424 D C 2.411 178.720 176.300 0.014 0.000 0.989 424 D CA 0.667 54.681 54.000 0.023 0.000 0.827 424 D CB -0.468 40.323 40.800 -0.014 0.000 0.966 424 D HN 0.243 nan 8.370 nan 0.000 0.456 425 L N 0.288 121.518 121.223 0.011 0.000 1.989 425 L HA -0.147 4.192 4.340 -0.002 0.000 0.211 425 L C 2.210 179.080 176.870 -0.000 0.000 1.071 425 L CA 1.460 56.310 54.840 0.017 0.000 0.749 425 L CB -0.903 41.193 42.059 0.062 0.000 0.890 425 L HN -0.024 nan 8.230 nan 0.000 0.431 426 F N 0.466 120.344 119.950 -0.121 0.000 2.091 426 F HA -0.148 4.378 4.527 -0.002 0.000 0.299 426 F C 2.166 177.893 175.800 -0.123 0.000 1.103 426 F CA 1.929 59.808 58.000 -0.201 0.000 1.228 426 F CB -1.016 37.812 39.000 -0.287 0.000 0.984 426 F HN 0.143 nan 8.300 nan 0.000 0.477 427 G N 0.364 109.108 108.800 -0.092 0.000 2.462 427 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.220 427 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.220 427 G C 1.566 176.343 174.900 -0.206 0.000 1.121 427 G CA 1.039 46.044 45.100 -0.159 0.000 0.758 427 G HN 0.467 nan 8.290 nan 0.000 0.559 428 L N -0.135 120.987 121.223 -0.169 0.000 2.567 428 L HA 0.327 4.666 4.340 -0.002 0.000 0.225 428 L C 1.189 177.955 176.870 -0.173 0.000 1.119 428 L CA -0.305 54.453 54.840 -0.137 0.000 0.871 428 L CB -0.048 41.960 42.059 -0.085 0.000 1.036 428 L HN 0.181 nan 8.230 nan 0.000 0.459 429 M N 0.493 119.931 119.600 -0.270 0.000 2.233 429 M HA 0.115 4.595 4.480 -0.002 0.000 0.350 429 M C 0.940 177.079 176.300 -0.268 0.000 1.176 429 M CA -0.082 55.055 55.300 -0.271 0.000 1.150 429 M CB 1.022 33.408 32.600 -0.356 0.000 1.530 429 M HN 0.119 nan 8.290 nan 0.000 0.459 430 T N 0.072 114.515 114.554 -0.186 0.000 2.734 430 T HA 0.246 4.595 4.350 -0.002 0.000 0.314 430 T C 1.207 175.798 174.700 -0.182 0.000 1.057 430 T CA -0.245 61.764 62.100 -0.152 0.000 1.047 430 T CB 0.726 69.533 68.868 -0.101 0.000 0.991 430 T HN 0.724 nan 8.240 nan 0.000 0.540 431 A N 0.218 122.959 122.820 -0.131 0.000 1.933 431 A HA -0.057 4.262 4.320 -0.002 0.000 0.218 431 A C 2.283 179.798 177.584 -0.115 0.000 1.175 431 A CA 1.921 53.890 52.037 -0.113 0.000 0.628 431 A CB -1.149 17.823 19.000 -0.047 0.000 0.814 431 A HN 1.008 nan 8.150 nan 0.000 0.444 432 E N 0.377 120.521 120.200 -0.093 0.000 2.077 432 E HA -0.160 4.189 4.350 -0.002 0.000 0.193 432 E C 1.900 178.432 176.600 -0.113 0.000 0.989 432 E CA 1.837 58.190 56.400 -0.078 0.000 0.800 432 E CB -0.226 29.442 29.700 -0.054 0.000 0.746 432 E HN 0.609 nan 8.360 nan 0.000 0.452 433 K N -0.200 120.116 120.400 -0.140 0.000 2.097 433 K HA -0.112 4.207 4.320 -0.002 0.000 0.205 433 K C 2.401 178.849 176.600 -0.254 0.000 1.050 433 K CA 1.428 57.620 56.287 -0.158 0.000 0.938 433 K CB -0.077 32.337 32.500 -0.144 0.000 0.718 433 K HN 0.248 nan 8.250 nan 0.000 0.442 434 Q N 0.059 119.640 119.800 -0.365 0.000 2.119 434 Q HA -0.105 4.234 4.340 -0.002 0.000 0.201 434 Q C 2.168 177.612 176.000 -0.927 0.000 0.972 434 Q CA 1.352 56.770 55.803 -0.641 0.000 0.847 434 Q CB -0.111 28.250 28.738 -0.629 0.000 0.903 434 Q HN 0.320 nan 8.270 nan 0.000 0.433 435 A N 0.900 123.441 122.820 -0.464 0.000 1.930 435 A HA -0.150 4.169 4.320 -0.002 0.000 0.217 435 A C 2.026 179.559 177.584 -0.085 0.000 1.175 435 A CA 0.956 52.884 52.037 -0.183 0.000 0.627 435 A CB -0.556 18.442 19.000 -0.004 0.000 0.815 435 A HN 0.281 nan 8.150 nan 0.000 0.443 436 I N -0.460 120.049 120.570 -0.102 0.000 2.163 436 I HA -0.267 3.903 4.170 -0.002 0.000 0.243 436 I C 2.524 178.638 176.117 -0.005 0.000 1.085 436 I CA 1.233 62.514 61.300 -0.032 0.000 1.347 436 I CB -0.278 37.701 38.000 -0.035 0.000 1.044 436 I HN 0.385 nan 8.210 nan 0.000 0.408 437 L N 0.442 121.615 121.223 -0.083 0.000 1.989 437 L HA -0.278 4.061 4.340 -0.002 0.000 0.211 437 L C 2.660 179.641 176.870 0.185 0.000 1.071 437 L CA 2.007 56.852 54.840 0.009 0.000 0.749 437 L CB -0.421 41.572 42.059 -0.111 0.000 0.890 437 L HN 0.161 nan 8.230 nan 0.000 0.431 438 F N 0.167 120.208 119.950 0.152 0.000 2.069 438 F HA -0.335 4.191 4.527 -0.002 0.000 0.298 438 F C 2.435 178.287 175.800 0.087 0.000 1.113 438 F CA 1.238 59.318 58.000 0.135 0.000 1.214 438 F CB -0.437 38.628 39.000 0.108 0.000 0.978 438 F HN 0.283 nan 8.300 nan 0.000 0.474 439 D N 0.212 120.767 120.400 0.259 0.000 2.117 439 D HA -0.170 4.469 4.640 -0.002 0.000 0.197 439 D C 1.598 177.975 176.300 0.129 0.000 0.987 439 D CA 1.722 55.813 54.000 0.152 0.000 0.829 439 D CB -0.366 40.501 40.800 0.110 0.000 0.961 439 D HN 0.236 nan 8.370 nan 0.000 0.460 440 N N -1.211 117.576 118.700 0.144 0.000 2.084 440 N HA -0.121 4.618 4.740 -0.002 0.000 0.190 440 N C 1.591 177.215 175.510 0.190 0.000 1.030 440 N CA 1.585 54.728 53.050 0.155 0.000 0.849 440 N CB -0.034 38.549 38.487 0.161 0.000 1.012 440 N HN 0.142 nan 8.380 nan 0.000 0.423 441 T N 0.723 115.413 114.554 0.227 0.000 2.674 441 T HA -0.102 4.247 4.350 -0.002 0.000 0.265 441 T C 2.106 176.832 174.700 0.043 0.000 1.039 441 T CA 1.241 63.474 62.100 0.223 0.000 1.150 441 T CB -0.431 68.633 68.868 0.327 0.000 0.864 441 T HN 0.315 nan 8.240 nan 0.000 0.427 442 A N 1.835 124.678 122.820 0.037 0.000 1.908 442 A HA -0.158 4.161 4.320 -0.002 0.000 0.218 442 A C 2.400 179.951 177.584 -0.055 0.000 1.181 442 A CA 1.564 53.567 52.037 -0.057 0.000 0.627 442 A CB -0.526 18.446 19.000 -0.047 0.000 0.818 442 A HN 0.402 nan 8.150 nan 0.000 0.445 443 R N -0.746 119.760 120.500 0.010 0.000 2.090 443 R HA -0.057 4.282 4.340 -0.002 0.000 0.228 443 R C 2.128 178.450 176.300 0.036 0.000 1.110 443 R CA 1.082 57.194 56.100 0.020 0.000 0.973 443 R CB -0.386 29.942 30.300 0.047 0.000 0.869 443 R HN 0.619 nan 8.270 nan 0.000 0.440 444 N N 0.904 119.654 118.700 0.084 0.000 2.223 444 N HA -0.123 4.616 4.740 -0.002 0.000 0.185 444 N C 1.350 176.878 175.510 0.030 0.000 1.016 444 N CA 0.908 54.063 53.050 0.176 0.000 0.863 444 N CB 0.112 38.846 38.487 0.413 0.000 0.983 444 N HN 0.192 nan 8.380 nan 0.000 0.429 445 L N 0.813 121.897 121.223 -0.231 0.000 2.627 445 L HA 0.064 4.403 4.340 -0.002 0.000 0.233 445 L C 0.795 177.548 176.870 -0.194 0.000 1.144 445 L CA -0.189 54.386 54.840 -0.441 0.000 0.892 445 L CB -0.389 41.338 42.059 -0.553 0.000 1.039 445 L HN 0.125 nan 8.230 nan 0.000 0.442 446 N N 0.820 119.465 118.700 -0.091 0.000 2.468 446 N HA -0.020 4.719 4.740 -0.002 0.000 0.265 446 N C 1.133 176.628 175.510 -0.025 0.000 1.199 446 N CA 1.143 54.165 53.050 -0.048 0.000 0.928 446 N CB 0.931 39.406 38.487 -0.020 0.000 1.059 446 N HN 0.317 nan 8.380 nan 0.000 0.467 447 G N 2.129 110.917 108.800 -0.020 0.000 2.184 447 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.264 447 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.264 447 G C 0.149 175.049 174.900 0.001 0.000 0.975 447 G CA 0.344 45.442 45.100 -0.004 0.000 0.642 447 G HN 0.549 nan 8.290 nan 0.000 0.536 448 V N 2.485 122.390 119.914 -0.014 0.000 2.555 448 V HA 0.351 4.470 4.120 -0.002 0.000 0.286 448 V C -1.183 174.918 176.094 0.010 0.000 1.044 448 V CA -1.071 61.228 62.300 -0.001 0.000 1.026 448 V CB 1.116 32.909 31.823 -0.050 0.000 0.981 448 V HN 0.140 nan 8.190 nan 0.000 0.480 449 P HA -0.006 nan 4.420 nan 0.000 0.264 449 P C 0.759 178.074 177.300 0.025 0.000 1.179 449 P CA 0.116 63.229 63.100 0.021 0.000 0.763 449 P CB 0.486 32.198 31.700 0.020 0.000 0.806 450 K N 3.593 124.007 120.400 0.023 0.000 2.113 450 K HA -0.229 4.090 4.320 -0.002 0.000 0.208 450 K C 1.734 178.303 176.600 -0.051 0.000 1.047 450 K CA 1.541 57.839 56.287 0.019 0.000 0.928 450 K CB -0.033 32.459 32.500 -0.014 0.000 0.716 450 K HN 0.528 nan 8.250 nan 0.000 0.446 451 E N 0.926 121.096 120.200 -0.050 0.000 2.153 451 E HA -0.215 4.134 4.350 -0.002 0.000 0.194 451 E C 1.939 178.524 176.600 -0.024 0.000 0.988 451 E CA 1.325 57.689 56.400 -0.061 0.000 0.811 451 E CB -0.451 29.224 29.700 -0.041 0.000 0.746 451 E HN 0.464 nan 8.360 nan 0.000 0.466 452 I N 1.266 121.847 120.570 0.018 0.000 2.286 452 I HA -0.252 3.918 4.170 -0.002 0.000 0.245 452 I C 2.873 179.032 176.117 0.070 0.000 1.104 452 I CA 1.220 62.560 61.300 0.066 0.000 1.397 452 I CB -0.284 37.778 38.000 0.103 0.000 1.072 452 I HN 0.036 nan 8.210 nan 0.000 0.417 453 Q N 0.073 119.901 119.800 0.047 0.000 2.096 453 Q HA -0.250 4.089 4.340 -0.002 0.000 0.204 453 Q C 2.281 178.358 176.000 0.128 0.000 0.982 453 Q CA 1.448 57.298 55.803 0.078 0.000 0.850 453 Q CB -0.269 28.589 28.738 0.200 0.000 0.901 453 Q HN 0.332 nan 8.270 nan 0.000 0.422 454 L N 0.880 122.112 121.223 0.014 0.000 2.046 454 L HA -0.161 4.178 4.340 -0.002 0.000 0.208 454 L C 2.249 179.059 176.870 -0.100 0.000 1.077 454 L CA 1.640 56.416 54.840 -0.106 0.000 0.747 454 L CB -0.536 41.361 42.059 -0.271 0.000 0.896 454 L HN 0.126 nan 8.230 nan 0.000 0.432 455 R N -1.328 119.121 120.500 -0.084 0.000 2.096 455 R HA -0.248 4.091 4.340 -0.002 0.000 0.240 455 R C 2.252 178.410 176.300 -0.237 0.000 1.139 455 R CA 1.832 57.830 56.100 -0.170 0.000 0.952 455 R CB -0.798 29.478 30.300 -0.039 0.000 0.854 455 R HN 0.489 nan 8.270 nan 0.000 0.436 456 H N 0.440 119.464 119.070 -0.077 0.000 2.357 456 H HA -0.022 4.533 4.556 -0.002 0.000 0.301 456 H C 1.983 177.252 175.328 -0.098 0.000 1.082 456 H CA 1.550 57.615 56.048 0.028 0.000 1.342 456 H CB -0.132 29.697 29.762 0.111 0.000 1.389 456 H HN -0.111 nan 8.280 nan 0.000 0.511 457 V N -0.004 119.780 119.914 -0.217 0.000 2.332 457 V HA -0.290 3.829 4.120 -0.002 0.000 0.248 457 V C 2.390 178.283 176.094 -0.335 0.000 1.055 457 V CA 2.246 64.319 62.300 -0.379 0.000 1.038 457 V CB -0.911 30.704 31.823 -0.346 0.000 0.651 457 V HN 0.544 nan 8.190 nan 0.000 0.450 458 T N -1.115 113.300 114.554 -0.231 0.000 2.708 458 T HA -0.209 4.140 4.350 -0.002 0.000 0.266 458 T C 1.850 176.431 174.700 -0.197 0.000 1.037 458 T CA 1.774 63.772 62.100 -0.170 0.000 1.146 458 T CB -0.397 68.343 68.868 -0.214 0.000 0.865 458 T HN 0.526 nan 8.240 nan 0.000 0.435 459 H N 0.345 119.304 119.070 -0.184 0.000 2.352 459 H HA -0.018 4.537 4.556 -0.002 0.000 0.299 459 H C 2.719 177.837 175.328 -0.350 0.000 1.097 459 H CA 0.687 56.602 56.048 -0.220 0.000 1.311 459 H CB -1.063 28.762 29.762 0.105 0.000 1.377 459 H HN 0.388 nan 8.280 nan 0.000 0.504 460 C N 0.361 119.417 119.300 -0.406 0.000 2.429 460 C HA -0.172 4.288 4.460 -0.002 0.000 0.277 460 C C 2.658 177.355 174.990 -0.489 0.000 1.262 460 C CA 0.725 59.253 59.018 -0.816 0.000 1.733 460 C CB -1.314 25.632 27.740 -1.323 0.000 2.010 460 C HN 0.551 nan 8.230 nan 0.000 0.483 461 Y N 1.897 121.960 120.300 -0.395 0.000 2.165 461 Y HA -0.233 4.316 4.550 -0.002 0.000 0.286 461 Y C 2.405 178.190 175.900 -0.191 0.000 1.155 461 Y CA 1.835 59.815 58.100 -0.199 0.000 1.164 461 Y CB -0.280 38.164 38.460 -0.026 0.000 0.978 461 Y HN 0.283 nan 8.280 nan 0.000 0.513 462 K N -0.336 119.967 120.400 -0.162 0.000 2.211 462 K HA -0.119 4.200 4.320 -0.002 0.000 0.203 462 K C 2.277 178.748 176.600 -0.214 0.000 1.050 462 K CA 0.772 56.862 56.287 -0.328 0.000 0.945 462 K CB -0.255 31.706 32.500 -0.898 0.000 0.732 462 K HN 0.408 nan 8.250 nan 0.000 0.451 463 A N 1.145 123.892 122.820 -0.122 0.000 1.855 463 A HA -0.128 4.192 4.320 -0.002 0.000 0.215 463 A C 0.827 178.425 177.584 0.023 0.000 1.191 463 A CA 1.312 53.401 52.037 0.087 0.000 0.613 463 A CB 0.083 19.207 19.000 0.208 0.000 0.829 463 A HN 0.281 nan 8.150 nan 0.000 0.442 464 D N -3.556 116.784 120.400 -0.100 0.000 2.878 464 D HA 0.279 4.918 4.640 -0.002 0.000 0.211 464 D C -2.623 173.472 176.300 -0.341 0.000 1.271 464 D CA -1.278 52.639 54.000 -0.139 0.000 0.845 464 D CB 1.554 42.360 40.800 0.010 0.000 1.679 464 D HN -0.197 nan 8.370 nan 0.000 0.536 465 P HA -0.113 nan 4.420 nan 0.000 0.216 465 P C 1.058 178.233 177.300 -0.208 0.000 1.150 465 P CA 1.683 64.329 63.100 -0.757 0.000 0.843 465 P CB 0.265 31.640 31.700 -0.543 0.000 0.787 466 A N -1.928 120.872 122.820 -0.033 0.000 2.067 466 A HA -0.217 4.102 4.320 -0.002 0.000 0.219 466 A C 2.185 179.823 177.584 0.089 0.000 1.158 466 A CA 1.108 53.231 52.037 0.144 0.000 0.661 466 A CB -1.639 17.588 19.000 0.378 0.000 0.801 466 A HN 0.126 nan 8.150 nan 0.000 0.452 467 Y N 0.743 120.746 120.300 -0.494 0.000 2.153 467 Y HA 0.016 4.565 4.550 -0.002 0.000 0.289 467 Y C 2.447 178.144 175.900 -0.338 0.000 1.127 467 Y CA 1.021 58.720 58.100 -0.668 0.000 1.131 467 Y CB -1.165 36.566 38.460 -1.216 0.000 0.995 467 Y HN 0.226 nan 8.280 nan 0.000 0.505 468 G N -0.080 108.579 108.800 -0.235 0.000 2.459 468 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.217 468 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.217 468 G C 1.662 176.372 174.900 -0.316 0.000 1.183 468 G CA 0.955 45.891 45.100 -0.275 0.000 0.776 468 G HN 0.505 nan 8.290 nan 0.000 0.552 469 E N 0.116 120.310 120.200 -0.010 0.000 2.110 469 E HA -0.065 4.284 4.350 -0.002 0.000 0.193 469 E C 2.692 179.125 176.600 -0.279 0.000 0.988 469 E CA 0.856 57.275 56.400 0.031 0.000 0.804 469 E CB -0.462 29.340 29.700 0.171 0.000 0.745 469 E HN 0.351 nan 8.360 nan 0.000 0.458 470 G N 1.038 109.473 108.800 -0.609 0.000 2.440 470 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.218 470 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.218 470 G C 1.527 175.814 174.900 -1.021 0.000 1.154 470 G CA 1.103 45.313 45.100 -1.484 0.000 0.767 470 G HN 0.244 nan 8.290 nan 0.000 0.552 471 I N 0.971 121.155 120.570 -0.644 0.000 2.333 471 I HA 0.064 4.233 4.170 -0.002 0.000 0.246 471 I C 3.096 178.966 176.117 -0.411 0.000 1.106 471 I CA 0.712 61.807 61.300 -0.341 0.000 1.411 471 I CB -0.570 37.316 38.000 -0.189 0.000 1.082 471 I HN 0.201 nan 8.210 nan 0.000 0.420 472 G N 1.489 109.998 108.800 -0.485 0.000 2.476 472 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.218 472 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.218 472 G C 1.723 176.467 174.900 -0.260 0.000 1.164 472 G CA 0.986 45.817 45.100 -0.447 0.000 0.768 472 G HN 0.309 nan 8.290 nan 0.000 0.560 473 K N -0.119 120.178 120.400 -0.172 0.000 2.032 473 K HA 0.047 4.366 4.320 -0.002 0.000 0.209 473 K C 2.541 179.045 176.600 -0.159 0.000 1.048 473 K CA 0.965 57.184 56.287 -0.113 0.000 0.927 473 K CB -0.350 32.096 32.500 -0.090 0.000 0.712 473 K HN 0.264 nan 8.250 nan 0.000 0.441 474 L N 0.717 121.821 121.223 -0.199 0.000 2.127 474 L HA -0.196 4.143 4.340 -0.002 0.000 0.211 474 L C 2.076 178.804 176.870 -0.236 0.000 1.089 474 L CA 1.098 55.838 54.840 -0.167 0.000 0.757 474 L CB -0.321 41.664 42.059 -0.123 0.000 0.899 474 L HN 0.220 nan 8.230 nan 0.000 0.434 475 L N -0.887 120.081 121.223 -0.424 0.000 2.558 475 L HA 0.150 4.489 4.340 -0.002 0.000 0.225 475 L C 1.357 177.909 176.870 -0.530 0.000 1.128 475 L CA 0.525 54.988 54.840 -0.629 0.000 0.868 475 L CB -0.180 41.147 42.059 -1.221 0.000 1.006 475 L HN 0.471 nan 8.230 nan 0.000 0.454 476 G N 0.051 108.664 108.800 -0.311 0.000 2.132 476 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.228 476 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.228 476 G C 0.150 175.148 174.900 0.163 0.000 1.000 476 G CA -0.491 44.575 45.100 -0.056 0.000 0.693 476 G HN 0.232 nan 8.290 nan 0.000 0.515 477 F N 0.347 120.315 119.950 0.031 0.000 2.389 477 F HA 0.390 4.916 4.527 -0.002 0.000 0.337 477 F C 0.964 176.827 175.800 0.104 0.000 1.112 477 F CA -0.826 57.226 58.000 0.085 0.000 1.192 477 F CB 0.814 39.909 39.000 0.158 0.000 1.185 477 F HN 0.108 nan 8.300 nan 0.000 0.552 478 D N 2.188 122.718 120.400 0.217 0.000 2.345 478 D HA 0.070 4.709 4.640 -0.002 0.000 0.247 478 D C 0.998 177.226 176.300 -0.120 0.000 1.108 478 D CA -0.085 53.940 54.000 0.042 0.000 0.894 478 D CB 1.081 41.863 40.800 -0.030 0.000 1.203 478 D HN 0.520 nan 8.370 nan 0.000 0.430 479 I N 2.471 122.890 120.570 -0.252 0.000 2.315 479 I HA -0.290 3.879 4.170 -0.002 0.000 0.251 479 I C 1.879 177.501 176.117 -0.826 0.000 1.125 479 I CA 1.536 62.415 61.300 -0.701 0.000 1.392 479 I CB -0.022 37.774 38.000 -0.341 0.000 1.065 479 I HN 0.537 nan 8.210 nan 0.000 0.424 480 S N -0.276 115.160 115.700 -0.441 0.000 2.447 480 S HA -0.159 4.310 4.470 -0.002 0.000 0.233 480 S C 1.657 176.049 174.600 -0.346 0.000 1.006 480 S CA 0.977 58.966 58.200 -0.352 0.000 0.957 480 S CB -0.551 62.523 63.200 -0.209 0.000 0.773 480 S HN 0.593 nan 8.310 nan 0.000 0.507 481 E N 0.628 120.630 120.200 -0.330 0.000 2.204 481 E HA -0.129 4.220 4.350 -0.002 0.000 0.195 481 E C 1.229 177.715 176.600 -0.190 0.000 0.990 481 E CA 1.440 57.704 56.400 -0.227 0.000 0.821 481 E CB -0.236 29.363 29.700 -0.168 0.000 0.750 481 E HN 1.067 nan 8.360 nan 0.000 0.477 482 Y N -3.073 117.068 120.300 -0.263 0.000 2.610 482 Y HA 0.379 4.928 4.550 -0.002 0.000 0.254 482 Y C 1.306 176.871 175.900 -0.559 0.000 1.110 482 Y CA -0.623 57.283 58.100 -0.323 0.000 1.238 482 Y CB -0.357 37.963 38.460 -0.235 0.000 1.322 482 Y HN -0.188 nan 8.280 nan 0.000 0.547 483 N N 1.787 120.004 118.700 -0.806 0.000 2.192 483 N HA -0.137 4.602 4.740 -0.002 0.000 0.188 483 N C 0.565 175.751 175.510 -0.540 0.000 1.013 483 N CA 1.658 54.196 53.050 -0.854 0.000 0.863 483 N CB 0.120 38.294 38.487 -0.520 0.000 0.990 483 N HN 0.628 nan 8.380 nan 0.000 0.430 484 S N 0.000 115.507 115.700 -0.322 0.000 2.498 484 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 484 S CA 0.000 58.104 58.200 -0.160 0.000 1.107 484 S CB 0.000 63.125 63.200 -0.124 0.000 0.593 484 S HN 0.000 nan 8.310 nan 0.000 0.517