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 1ivo_1_A DATA FIRST_RESID 2 DATA SEQUENCE EEKKVcQGTS NKLTQLGTFE DHFLSLQRMF NNcEVVLGNL EITYVQRNYD DATA SEQUENCE LSFLKTIQEV AGYVLIALNT VERIPLENLQ IIRGNMYYEN SYALAVLSNY DATA SEQUENCE DANKTGLKEL PMRNLQEILH GAVRFSNNPA LcNVESIQWR DIVSSDFLSN DATA SEQUENCE MSMDFQNHLG ScQKcDPScP NGScWGAGEE NcQKLTKIIc AQQcSGRcRG DATA SEQUENCE KSPSDccHNQ cAAGcTGPRE SDcLVcRKFR DEATcKDTcP PLMLYNPTTY DATA SEQUENCE QMDVNPEGKY SFGATcVKKc PRNYVVTDHG ScVRAcGADS YEMEEDGVRK DATA SEQUENCE cKKcEGPcRK VcNGIGIGEF KDSLSINATN IKHFKNcTSI SGDLHILPVA DATA SEQUENCE FRGDSFTHTP PLDPQELDIL KTVKEITGFL LIQAWPENRT DLHAFENLEI DATA SEQUENCE IRGRTKQHGQ FSLAVVSLNI TSLGLRSLKE ISDGDVIISG NKNLcYANTI DATA SEQUENCE NWKKLFGTSG QKTKIISNRG ENScKATGQV cHALcSPEGc WGPEPRDcVS DATA SEQUENCE cRNVSRGREc V 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.607 176.600 0.011 0.000 1.382 2 E CA 0.000 56.406 56.400 0.009 0.000 0.976 2 E CB 0.000 29.703 29.700 0.005 0.000 0.812 3 E N 1.937 122.141 120.200 0.007 0.000 2.197 3 E HA 0.383 4.733 4.350 0.000 0.000 0.281 3 E C -1.015 175.587 176.600 0.004 0.000 0.995 3 E CA 0.006 56.410 56.400 0.007 0.000 0.808 3 E CB 1.552 31.253 29.700 0.001 0.000 1.093 3 E HN 0.185 nan 8.360 nan 0.000 0.394 4 K N 1.948 122.351 120.400 0.006 0.000 2.267 4 K HA 0.399 4.719 4.320 0.000 0.000 0.246 4 K C -0.225 176.375 176.600 0.000 0.000 0.954 4 K CA -0.847 55.442 56.287 0.004 0.000 0.824 4 K CB 2.068 34.572 32.500 0.007 0.000 1.167 4 K HN 0.120 nan 8.250 nan 0.000 0.431 5 K N 1.425 121.824 120.400 -0.002 0.000 2.350 5 K HA 0.195 4.515 4.320 0.000 0.000 0.279 5 K C -0.158 176.438 176.600 -0.006 0.000 1.027 5 K CA -0.458 55.823 56.287 -0.009 0.000 0.969 5 K CB 0.741 33.234 32.500 -0.011 0.000 0.954 5 K HN 0.371 nan 8.250 nan 0.000 0.474 6 V N -0.574 119.330 119.914 -0.018 0.000 2.823 6 V HA 0.657 4.778 4.120 0.000 0.000 0.312 6 V C -0.350 175.716 176.094 -0.046 0.000 1.072 6 V CA -1.139 61.149 62.300 -0.019 0.000 0.937 6 V CB 1.132 32.947 31.823 -0.013 0.000 1.013 6 V HN 1.035 nan 8.190 nan 0.000 0.430 7 c N 2.132 120.700 118.600 -0.054 0.000 2.712 7 c HA 0.699 5.269 4.570 0.000 0.000 0.308 7 c C 1.126 175.146 174.090 -0.117 0.000 1.201 7 c CA -0.425 55.831 56.329 -0.121 0.000 1.554 7 c CB 1.462 43.847 42.510 -0.209 0.000 2.117 7 c HN 0.911 nan 8.230 nan 0.000 0.480 8 Q N 1.573 121.290 119.800 -0.139 0.000 2.061 8 Q HA 0.311 4.651 4.340 0.000 0.000 0.204 8 Q C 1.266 177.199 176.000 -0.111 0.000 0.984 8 Q CA 2.403 58.147 55.803 -0.098 0.000 0.846 8 Q CB -0.684 28.009 28.738 -0.075 0.000 0.902 8 Q HN 2.034 nan 8.270 nan 0.000 0.421 9 G N 0.425 109.088 108.800 -0.229 0.000 3.322 9 G HA2 -0.146 3.814 3.960 0.000 0.000 0.686 9 G HA3 -0.146 3.814 3.960 0.000 0.000 0.686 9 G C -0.069 174.768 174.900 -0.106 0.000 1.015 9 G CA -0.149 44.842 45.100 -0.181 0.000 0.826 9 G HN 0.463 nan 8.290 nan 0.000 0.538 10 T N -0.347 114.153 114.554 -0.089 0.000 2.788 10 T HA 0.509 4.859 4.350 0.000 0.000 0.333 10 T C 0.868 175.587 174.700 0.031 0.000 1.090 10 T CA 0.579 62.673 62.100 -0.011 0.000 1.094 10 T CB 1.264 70.161 68.868 0.049 0.000 0.999 10 T HN 1.608 nan 8.240 nan 0.000 0.549 11 S N 1.772 117.504 115.700 0.054 0.000 2.630 11 S HA 0.255 4.725 4.470 0.000 0.000 0.173 11 S C -0.397 174.279 174.600 0.126 0.000 1.048 11 S CA -0.886 57.363 58.200 0.082 0.000 1.172 11 S CB -0.431 62.802 63.200 0.055 0.000 1.638 11 S HN 0.920 nan 8.310 nan 0.000 0.429 12 N N 0.662 119.442 118.700 0.134 0.000 2.536 12 N HA 0.179 4.919 4.740 0.000 0.000 0.286 12 N C -0.489 175.113 175.510 0.154 0.000 1.577 12 N CA -0.995 52.138 53.050 0.138 0.000 0.883 12 N CB -0.183 38.372 38.487 0.113 0.000 1.390 12 N HN 0.297 nan 8.380 nan 0.000 0.491 13 K N -0.484 120.035 120.400 0.198 0.000 2.579 13 K HA -0.181 4.139 4.320 0.000 0.000 0.267 13 K C 0.338 177.025 176.600 0.145 0.000 1.011 13 K CA -0.075 56.336 56.287 0.206 0.000 1.078 13 K CB 0.118 32.827 32.500 0.348 0.000 0.782 13 K HN 0.031 nan 8.250 nan 0.000 0.468 14 L N -0.889 120.371 121.223 0.062 0.000 4.769 14 L HA -0.272 4.068 4.340 0.000 0.000 0.446 14 L C 0.087 177.013 176.870 0.094 0.000 1.100 14 L CA 2.301 57.148 54.840 0.011 0.000 0.941 14 L CB -2.563 39.556 42.059 0.098 0.000 1.821 14 L HN 0.982 nan 8.230 nan 0.000 0.948 15 T N -0.605 114.030 114.554 0.135 0.000 2.889 15 T HA 0.358 4.708 4.350 0.000 0.000 0.291 15 T C 0.286 175.186 174.700 0.334 0.000 0.995 15 T CA -0.303 61.920 62.100 0.205 0.000 1.092 15 T CB 1.598 70.562 68.868 0.159 0.000 0.954 15 T HN 0.215 nan 8.240 nan 0.000 0.506 16 Q N 3.004 123.046 119.800 0.403 0.000 2.347 16 Q HA 0.374 4.714 4.340 0.000 0.000 0.262 16 Q C -0.878 175.364 176.000 0.403 0.000 0.980 16 Q CA -0.601 55.503 55.803 0.502 0.000 0.867 16 Q CB 0.441 29.362 28.738 0.305 0.000 1.242 16 Q HN 0.598 nan 8.270 nan 0.000 0.453 17 L N 5.384 126.945 121.223 0.564 0.000 2.404 17 L HA 0.321 4.661 4.340 0.000 0.000 0.277 17 L C 1.027 178.054 176.870 0.261 0.000 1.184 17 L CA 0.240 55.256 54.840 0.293 0.000 1.013 17 L CB -0.846 41.295 42.059 0.136 0.000 1.318 17 L HN 1.069 nan 8.230 nan 0.000 0.435 18 G N 3.009 111.922 108.800 0.187 0.000 2.527 18 G HA2 -0.267 3.693 3.960 0.000 0.000 0.262 18 G HA3 -0.267 3.693 3.960 0.000 0.000 0.262 18 G C -0.004 174.990 174.900 0.157 0.000 1.153 18 G CA -0.053 45.134 45.100 0.146 0.000 0.954 18 G HN 0.550 nan 8.290 nan 0.000 0.552 19 T N -0.624 114.031 114.554 0.169 0.000 2.945 19 T HA 0.637 4.987 4.350 0.000 0.000 0.286 19 T C 1.229 176.120 174.700 0.319 0.000 1.025 19 T CA 0.127 62.321 62.100 0.156 0.000 1.039 19 T CB 1.544 70.463 68.868 0.086 0.000 1.068 19 T HN 0.454 nan 8.240 nan 0.000 0.497 20 F N 0.112 120.073 119.950 0.019 0.000 2.141 20 F HA -0.250 4.277 4.527 0.000 0.000 0.300 20 F C 2.625 178.485 175.800 0.101 0.000 1.079 20 F CA 1.583 59.580 58.000 -0.005 0.000 1.264 20 F CB -0.010 38.932 39.000 -0.096 0.000 1.011 20 F HN 0.762 nan 8.300 nan 0.000 0.487 21 E N 0.693 121.113 120.200 0.368 0.000 2.021 21 E HA -0.181 4.169 4.350 0.000 0.000 0.189 21 E C 1.660 178.500 176.600 0.399 0.000 0.980 21 E CA 1.319 57.966 56.400 0.413 0.000 0.803 21 E CB -0.019 29.883 29.700 0.337 0.000 0.766 21 E HN 0.182 nan 8.360 nan 0.000 0.449 22 D N -0.340 120.233 120.400 0.288 0.000 2.116 22 D HA -0.219 4.421 4.640 0.000 0.000 0.193 22 D C 1.773 178.223 176.300 0.249 0.000 0.998 22 D CA 1.583 55.718 54.000 0.225 0.000 0.836 22 D CB -0.605 40.294 40.800 0.164 0.000 0.951 22 D HN 0.331 nan 8.370 nan 0.000 0.449 23 H N -0.775 118.423 119.070 0.213 0.000 2.289 23 H HA -0.185 4.371 4.556 0.000 0.000 0.296 23 H C 1.933 177.388 175.328 0.211 0.000 1.091 23 H CA 1.811 57.983 56.048 0.205 0.000 1.274 23 H CB -0.464 29.451 29.762 0.255 0.000 1.364 23 H HN 0.099 nan 8.280 nan 0.000 0.490 24 F N 0.340 120.442 119.950 0.253 0.000 2.046 24 F HA -0.219 4.309 4.527 0.000 0.000 0.297 24 F C 2.379 178.290 175.800 0.184 0.000 1.123 24 F CA 1.532 59.660 58.000 0.214 0.000 1.199 24 F CB -0.903 38.252 39.000 0.260 0.000 0.972 24 F HN 0.322 nan 8.300 nan 0.000 0.474 25 L N -0.107 121.255 121.223 0.231 0.000 2.089 25 L HA -0.268 4.072 4.340 0.000 0.000 0.213 25 L C 2.288 179.109 176.870 -0.081 0.000 1.079 25 L CA 2.304 57.187 54.840 0.072 0.000 0.758 25 L CB -1.258 40.875 42.059 0.124 0.000 0.891 25 L HN 0.175 nan 8.230 nan 0.000 0.433 26 S N -0.578 115.074 115.700 -0.081 0.000 2.338 26 S HA -0.150 4.320 4.470 0.000 0.000 0.218 26 S C 1.803 176.290 174.600 -0.188 0.000 1.032 26 S CA 1.293 59.406 58.200 -0.145 0.000 0.999 26 S CB -0.698 62.410 63.200 -0.152 0.000 0.905 26 S HN 0.526 nan 8.310 nan 0.000 0.439 27 L N 2.028 123.148 121.223 -0.172 0.000 2.103 27 L HA -0.231 4.109 4.340 0.000 0.000 0.215 27 L C 2.324 179.144 176.870 -0.085 0.000 1.080 27 L CA 2.097 56.922 54.840 -0.026 0.000 0.764 27 L CB -0.735 41.322 42.059 -0.004 0.000 0.890 27 L HN 0.409 nan 8.230 nan 0.000 0.435 28 Q N -0.937 118.650 119.800 -0.354 0.000 2.062 28 Q HA -0.171 4.169 4.340 0.000 0.000 0.196 28 Q C 2.356 177.996 176.000 -0.599 0.000 0.967 28 Q CA 1.177 56.525 55.803 -0.759 0.000 0.832 28 Q CB -0.133 28.313 28.738 -0.487 0.000 0.899 28 Q HN 0.523 nan 8.270 nan 0.000 0.442 29 R N -0.179 120.113 120.500 -0.348 0.000 2.096 29 R HA -0.158 4.182 4.340 0.000 0.000 0.235 29 R C 2.300 178.418 176.300 -0.302 0.000 1.127 29 R CA 1.562 57.499 56.100 -0.272 0.000 0.968 29 R CB -0.277 29.909 30.300 -0.190 0.000 0.861 29 R HN 0.350 nan 8.270 nan 0.000 0.440 30 M N -0.136 119.259 119.600 -0.340 0.000 2.081 30 M HA -0.044 4.436 4.480 0.000 0.000 0.261 30 M C 1.234 177.198 176.300 -0.560 0.000 1.075 30 M CA 1.779 56.795 55.300 -0.473 0.000 1.133 30 M CB -0.181 32.064 32.600 -0.591 0.000 1.330 30 M HN -0.007 nan 8.290 nan 0.000 0.414 31 F N -0.093 119.694 119.950 -0.272 0.000 2.776 31 F HA 0.231 4.758 4.527 0.000 0.000 0.300 31 F C 0.792 176.422 175.800 -0.283 0.000 1.116 31 F CA -0.380 57.496 58.000 -0.206 0.000 1.375 31 F CB -0.665 38.309 39.000 -0.044 0.000 1.109 31 F HN 0.143 nan 8.300 nan 0.000 0.585 32 N N 2.049 120.524 118.700 -0.375 0.000 2.294 32 N HA -0.181 4.559 4.740 0.000 0.000 0.263 32 N C 0.635 176.079 175.510 -0.111 0.000 1.281 32 N CA 0.772 53.621 53.050 -0.335 0.000 0.846 32 N CB 0.010 38.286 38.487 -0.352 0.000 1.061 32 N HN 0.274 nan 8.380 nan 0.000 0.478 33 N N 0.147 118.837 118.700 -0.017 0.000 2.929 33 N HA -0.250 4.490 4.740 0.000 0.000 0.234 33 N C 0.081 175.603 175.510 0.019 0.000 0.908 33 N CA 0.731 53.785 53.050 0.007 0.000 0.993 33 N CB -1.638 36.835 38.487 -0.023 0.000 1.075 33 N HN 0.585 nan 8.380 nan 0.000 0.603 34 c N 1.813 120.433 118.600 0.035 0.000 2.642 34 c HA 0.062 4.632 4.570 0.000 0.000 0.420 34 c C 1.791 175.924 174.090 0.070 0.000 1.349 34 c CA 0.352 56.712 56.329 0.052 0.000 1.821 34 c CB -0.077 42.496 42.510 0.105 0.000 2.637 34 c HN 0.324 nan 8.230 nan 0.000 0.605 35 E N 2.156 122.383 120.200 0.045 0.000 2.434 35 E HA 0.192 4.542 4.350 0.000 0.000 0.207 35 E C -0.485 176.136 176.600 0.035 0.000 0.929 35 E CA 0.281 56.703 56.400 0.036 0.000 1.001 35 E CB 0.815 30.527 29.700 0.019 0.000 1.016 35 E HN 0.537 nan 8.360 nan 0.000 0.502 36 V N 1.721 121.658 119.914 0.038 0.000 2.760 36 V HA 0.226 4.346 4.120 0.000 0.000 0.309 36 V C -0.638 175.485 176.094 0.049 0.000 1.077 36 V CA -0.857 61.463 62.300 0.034 0.000 0.910 36 V CB 2.386 34.219 31.823 0.017 0.000 1.008 36 V HN -0.147 nan 8.190 nan 0.000 0.424 37 V N 5.965 125.915 119.914 0.060 0.000 2.277 37 V HA 0.280 4.400 4.120 0.000 0.000 0.269 37 V C 1.180 177.291 176.094 0.027 0.000 1.036 37 V CA -0.236 62.113 62.300 0.082 0.000 0.821 37 V CB 0.765 32.691 31.823 0.173 0.000 1.052 37 V HN 0.789 nan 8.190 nan 0.000 0.462 38 L N 2.960 124.183 121.223 0.001 0.000 2.021 38 L HA -0.169 4.171 4.340 0.000 0.000 0.215 38 L C 2.125 178.980 176.870 -0.026 0.000 1.074 38 L CA 2.393 57.224 54.840 -0.016 0.000 0.760 38 L CB -0.430 41.617 42.059 -0.021 0.000 0.889 38 L HN 0.773 nan 8.230 nan 0.000 0.433 39 G N -1.427 107.354 108.800 -0.032 0.000 2.766 39 G HA2 0.137 4.097 3.960 0.000 0.000 0.206 39 G HA3 0.137 4.097 3.960 0.000 0.000 0.206 39 G C 0.142 174.975 174.900 -0.112 0.000 2.072 39 G CA -0.240 44.825 45.100 -0.059 0.000 0.798 39 G HN 0.143 nan 8.290 nan 0.000 0.703 40 N N -0.519 118.103 118.700 -0.130 0.000 2.328 40 N HA 0.472 5.213 4.740 0.000 0.000 0.299 40 N C -1.774 173.747 175.510 0.017 0.000 1.179 40 N CA -0.473 52.429 53.050 -0.246 0.000 0.793 40 N CB 2.686 40.850 38.487 -0.538 0.000 1.366 40 N HN 0.220 nan 8.380 nan 0.000 0.493 41 L N 1.181 122.386 121.223 -0.031 0.000 2.384 41 L HA 0.403 4.743 4.340 0.000 0.000 0.261 41 L C -0.805 176.034 176.870 -0.051 0.000 1.024 41 L CA -0.245 54.590 54.840 -0.007 0.000 0.899 41 L CB 0.251 42.211 42.059 -0.166 0.000 1.243 41 L HN 0.423 nan 8.230 nan 0.000 0.449 42 E N 5.887 126.114 120.200 0.046 0.000 2.113 42 E HA 0.441 4.791 4.350 0.000 0.000 0.273 42 E C -0.872 175.721 176.600 -0.012 0.000 0.924 42 E CA -0.293 56.123 56.400 0.026 0.000 0.764 42 E CB 1.892 31.649 29.700 0.095 0.000 1.104 42 E HN 0.537 nan 8.360 nan 0.000 0.406 43 I N 3.491 124.013 120.570 -0.079 0.000 2.371 43 I HA 0.206 4.376 4.170 0.000 0.000 0.282 43 I C -0.310 175.756 176.117 -0.085 0.000 1.031 43 I CA -0.326 60.935 61.300 -0.065 0.000 1.180 43 I CB 1.012 38.946 38.000 -0.110 0.000 1.336 43 I HN 0.433 nan 8.210 nan 0.000 0.467 44 T N 0.410 114.931 114.554 -0.055 0.000 2.909 44 T HA 0.502 4.852 4.350 0.000 0.000 0.299 44 T C 0.081 174.604 174.700 -0.296 0.000 1.073 44 T CA -0.562 61.368 62.100 -0.282 0.000 0.999 44 T CB 1.185 69.710 68.868 -0.571 0.000 1.098 44 T HN 0.642 nan 8.240 nan 0.000 0.477 45 Y N -1.479 118.641 120.300 -0.300 0.000 4.907 45 Y HA -0.254 4.296 4.550 0.000 0.000 0.246 45 Y C 0.643 176.230 175.900 -0.521 0.000 0.968 45 Y CA -0.200 57.548 58.100 -0.586 0.000 1.961 45 Y CB -2.081 35.841 38.460 -0.896 0.000 1.487 45 Y HN 0.615 nan 8.280 nan 0.000 0.575 46 V N 2.724 122.568 119.914 -0.115 0.000 2.655 46 V HA -0.034 4.086 4.120 0.000 0.000 0.300 46 V C 0.680 176.602 176.094 -0.286 0.000 1.044 46 V CA 0.148 62.368 62.300 -0.133 0.000 1.095 46 V CB 1.188 33.046 31.823 0.058 0.000 0.952 46 V HN 0.124 nan 8.190 nan 0.000 0.485 47 Q N 2.914 122.402 119.800 -0.520 0.000 2.162 47 Q HA 0.334 4.674 4.340 0.000 0.000 0.197 47 Q C 1.246 177.290 176.000 0.073 0.000 1.013 47 Q CA -0.784 54.893 55.803 -0.209 0.000 1.040 47 Q CB 0.299 28.951 28.738 -0.143 0.000 1.114 47 Q HN 0.563 nan 8.270 nan 0.000 0.547 48 R N 0.820 121.397 120.500 0.128 0.000 2.140 48 R HA -0.161 4.179 4.340 0.000 0.000 0.250 48 R C 0.247 176.613 176.300 0.110 0.000 1.150 48 R CA 2.024 58.193 56.100 0.114 0.000 0.966 48 R CB 0.003 30.366 30.300 0.105 0.000 0.869 48 R HN 0.487 nan 8.270 nan 0.000 0.445 49 N N -1.105 117.683 118.700 0.146 0.000 2.571 49 N HA 0.054 4.794 4.740 0.000 0.000 0.298 49 N C -1.397 174.071 175.510 -0.069 0.000 1.671 49 N CA -0.171 52.897 53.050 0.029 0.000 0.900 49 N CB 0.626 39.095 38.487 -0.030 0.000 1.365 49 N HN 0.066 nan 8.380 nan 0.000 0.493 50 Y N 0.697 120.890 120.300 -0.178 0.000 2.335 50 Y HA 0.208 4.758 4.550 0.000 0.000 0.323 50 Y C 0.718 176.551 175.900 -0.112 0.000 1.224 50 Y CA -0.775 57.128 58.100 -0.330 0.000 1.241 50 Y CB 0.921 38.904 38.460 -0.795 0.000 1.235 50 Y HN -0.019 nan 8.280 nan 0.000 0.492 51 D N 2.413 122.885 120.400 0.121 0.000 2.411 51 D HA 0.282 4.922 4.640 0.000 0.000 0.225 51 D C -0.585 175.810 176.300 0.159 0.000 1.156 51 D CA 0.060 54.151 54.000 0.151 0.000 0.874 51 D CB 0.184 41.064 40.800 0.133 0.000 1.034 51 D HN 0.458 nan 8.370 nan 0.000 0.502 52 L N 3.221 124.411 121.223 -0.055 0.000 3.036 52 L HA 0.176 4.516 4.340 0.000 0.000 0.237 52 L C 1.723 178.307 176.870 -0.476 0.000 1.319 52 L CA -0.202 54.364 54.840 -0.458 0.000 1.112 52 L CB 0.169 42.084 42.059 -0.240 0.000 1.480 52 L HN 0.371 nan 8.230 nan 0.000 0.506 53 S N 1.091 116.614 115.700 -0.294 0.000 2.387 53 S HA -0.164 4.306 4.470 0.000 0.000 0.226 53 S C 1.899 176.437 174.600 -0.103 0.000 1.026 53 S CA 1.186 59.307 58.200 -0.131 0.000 0.972 53 S CB -0.079 63.114 63.200 -0.011 0.000 0.814 53 S HN 0.637 nan 8.310 nan 0.000 0.477 54 F N 1.322 121.299 119.950 0.044 0.000 2.529 54 F HA 0.109 4.636 4.527 0.000 0.000 0.297 54 F C 1.273 177.079 175.800 0.010 0.000 1.114 54 F CA 0.418 58.434 58.000 0.027 0.000 1.467 54 F CB -0.972 38.044 39.000 0.028 0.000 1.096 54 F HN 0.154 nan 8.300 nan 0.000 0.586 55 L N 0.365 121.586 121.223 -0.005 0.000 2.554 55 L HA 0.037 4.377 4.340 0.000 0.000 0.226 55 L C 1.878 178.752 176.870 0.005 0.000 1.137 55 L CA 0.446 55.305 54.840 0.031 0.000 0.863 55 L CB -0.579 41.394 42.059 -0.144 0.000 0.985 55 L HN 0.159 nan 8.230 nan 0.000 0.451 56 K N -0.347 120.058 120.400 0.007 0.000 2.555 56 K HA -0.018 4.302 4.320 0.000 0.000 0.193 56 K C 1.360 177.970 176.600 0.016 0.000 1.032 56 K CA 0.802 57.087 56.287 -0.003 0.000 1.004 56 K CB -0.082 32.416 32.500 -0.003 0.000 0.804 56 K HN 0.250 nan 8.250 nan 0.000 0.496 57 T N 0.749 115.334 114.554 0.051 0.000 3.060 57 T HA 0.179 4.529 4.350 0.000 0.000 0.249 57 T C 0.759 175.483 174.700 0.039 0.000 1.079 57 T CA 0.024 62.154 62.100 0.049 0.000 1.013 57 T CB 0.147 69.060 68.868 0.074 0.000 0.975 57 T HN 0.078 nan 8.240 nan 0.000 0.518 58 I N 2.646 123.235 120.570 0.032 0.000 2.421 58 I HA 0.116 4.286 4.170 0.000 0.000 0.291 58 I C 1.258 177.369 176.117 -0.009 0.000 1.089 58 I CA 0.115 61.426 61.300 0.019 0.000 1.354 58 I CB 1.033 39.028 38.000 -0.007 0.000 1.413 58 I HN 0.161 nan 8.210 nan 0.000 0.513 59 Q N 5.189 124.989 119.800 -0.001 0.000 2.349 59 Q HA 0.074 4.414 4.340 0.000 0.000 0.209 59 Q C -0.233 175.758 176.000 -0.015 0.000 0.920 59 Q CA 0.535 56.329 55.803 -0.014 0.000 0.901 59 Q CB 0.624 29.358 28.738 -0.007 0.000 1.021 59 Q HN 0.740 nan 8.270 nan 0.000 0.519 60 E N -1.083 119.116 120.200 -0.002 0.000 2.390 60 E HA 0.538 4.888 4.350 0.000 0.000 0.280 60 E C -1.366 175.242 176.600 0.013 0.000 0.992 60 E CA -0.820 55.581 56.400 0.002 0.000 0.790 60 E CB 2.029 31.730 29.700 0.003 0.000 1.248 60 E HN -0.207 nan 8.360 nan 0.000 0.447 61 V N 1.690 121.612 119.914 0.013 0.000 2.482 61 V HA 0.427 4.547 4.120 0.000 0.000 0.295 61 V C 0.801 176.906 176.094 0.018 0.000 1.026 61 V CA 0.010 62.320 62.300 0.017 0.000 0.856 61 V CB 1.036 32.864 31.823 0.008 0.000 1.001 61 V HN 1.002 nan 8.190 nan 0.000 0.424 62 A N 4.305 127.129 122.820 0.007 0.000 1.845 62 A HA 0.078 4.398 4.320 0.000 0.000 0.215 62 A C 1.862 179.457 177.584 0.018 0.000 1.195 62 A CA 2.009 54.050 52.037 0.006 0.000 0.616 62 A CB -0.895 18.095 19.000 -0.015 0.000 0.832 62 A HN 1.016 nan 8.150 nan 0.000 0.443 63 G N -1.124 107.663 108.800 -0.022 0.000 2.781 63 G HA2 0.317 4.277 3.960 0.000 0.000 0.157 63 G HA3 0.317 4.277 3.960 0.000 0.000 0.157 63 G C 0.361 175.307 174.900 0.077 0.000 1.823 63 G CA 0.872 45.957 45.100 -0.025 0.000 0.932 63 G HN 0.878 nan 8.290 nan 0.000 0.398 64 Y N -2.832 117.530 120.300 0.103 0.000 2.662 64 Y HA 0.731 5.281 4.550 0.000 0.000 0.335 64 Y C -0.861 175.063 175.900 0.040 0.000 1.066 64 Y CA -2.017 56.139 58.100 0.094 0.000 1.116 64 Y CB 1.402 39.952 38.460 0.151 0.000 1.308 64 Y HN 0.231 nan 8.280 nan 0.000 0.502 65 V N 3.194 123.283 119.914 0.292 0.000 2.349 65 V HA 0.343 4.463 4.120 0.000 0.000 0.284 65 V C -0.997 175.135 176.094 0.063 0.000 1.014 65 V CA -0.509 61.860 62.300 0.115 0.000 0.826 65 V CB 0.920 32.755 31.823 0.019 0.000 1.009 65 V HN 0.711 nan 8.190 nan 0.000 0.431 66 L N 6.904 128.161 121.223 0.056 0.000 2.295 66 L HA 0.684 5.024 4.340 0.000 0.000 0.285 66 L C -0.522 176.231 176.870 -0.194 0.000 1.035 66 L CA 0.127 54.866 54.840 -0.169 0.000 0.806 66 L CB 1.139 43.107 42.059 -0.151 0.000 1.214 66 L HN 0.580 nan 8.230 nan 0.000 0.426 67 I N 5.842 126.250 120.570 -0.271 0.000 2.595 67 I HA 0.620 4.790 4.170 0.000 0.000 0.276 67 I C -0.786 175.177 176.117 -0.256 0.000 1.109 67 I CA -0.147 61.024 61.300 -0.216 0.000 1.084 67 I CB 1.225 39.128 38.000 -0.162 0.000 1.206 67 I HN 0.790 nan 8.210 nan 0.000 0.486 68 A N 6.006 128.669 122.820 -0.263 0.000 2.488 68 A HA 0.841 5.161 4.320 0.000 0.000 0.298 68 A C -0.061 177.379 177.584 -0.239 0.000 1.044 68 A CA -0.396 51.484 52.037 -0.261 0.000 0.693 68 A CB 1.459 20.282 19.000 -0.294 0.000 1.272 68 A HN 0.654 nan 8.150 nan 0.000 0.402 69 L N 1.149 122.259 121.223 -0.188 0.000 3.487 69 L HA -0.155 4.185 4.340 0.000 0.000 0.450 69 L C -0.587 176.241 176.870 -0.069 0.000 1.290 69 L CA -0.022 54.761 54.840 -0.094 0.000 0.874 69 L CB -1.921 40.161 42.059 0.039 0.000 1.804 69 L HN 0.779 nan 8.230 nan 0.000 0.831 70 N N 0.222 118.864 118.700 -0.096 0.000 2.372 70 N HA 0.414 5.154 4.740 0.000 0.000 0.285 70 N C 1.110 176.595 175.510 -0.041 0.000 1.008 70 N CA 0.256 53.257 53.050 -0.082 0.000 0.880 70 N CB 1.924 40.365 38.487 -0.077 0.000 1.239 70 N HN 0.280 nan 8.380 nan 0.000 0.484 71 T N -2.193 112.336 114.554 -0.042 0.000 3.051 71 T HA 0.017 4.367 4.350 0.000 0.000 0.255 71 T C 1.254 175.965 174.700 0.018 0.000 1.085 71 T CA 0.025 62.132 62.100 0.012 0.000 1.109 71 T CB 0.033 68.919 68.868 0.029 0.000 0.921 71 T HN 0.256 nan 8.240 nan 0.000 0.488 72 V N 1.861 121.775 119.914 -0.001 0.000 3.388 72 V HA -0.000 4.120 4.120 0.000 0.000 0.301 72 V C 1.465 177.574 176.094 0.025 0.000 1.160 72 V CA 0.824 63.138 62.300 0.023 0.000 1.277 72 V CB 1.064 32.899 31.823 0.021 0.000 1.018 72 V HN 0.641 nan 8.190 nan 0.000 0.504 73 E N 3.114 123.332 120.200 0.030 0.000 2.340 73 E HA 0.202 4.552 4.350 0.000 0.000 0.198 73 E C 0.956 177.570 176.600 0.024 0.000 0.961 73 E CA -0.156 56.261 56.400 0.027 0.000 0.905 73 E CB 0.353 30.071 29.700 0.030 0.000 0.884 73 E HN 0.693 nan 8.360 nan 0.000 0.491 74 R N 0.625 121.137 120.500 0.021 0.000 2.564 74 R HA 0.419 4.759 4.340 0.000 0.000 0.284 74 R C -1.662 174.642 176.300 0.006 0.000 1.031 74 R CA -0.489 55.623 56.100 0.020 0.000 0.904 74 R CB 1.225 31.536 30.300 0.017 0.000 1.199 74 R HN -0.018 nan 8.270 nan 0.000 0.443 75 I N 6.058 126.633 120.570 0.009 0.000 2.382 75 I HA 0.333 4.503 4.170 0.000 0.000 0.285 75 I C -1.795 174.304 176.117 -0.030 0.000 1.007 75 I CA -2.558 58.730 61.300 -0.020 0.000 1.142 75 I CB 2.329 40.320 38.000 -0.015 0.000 1.289 75 I HN 0.493 nan 8.210 nan 0.000 0.453 76 P HA -0.054 nan 4.420 nan 0.000 0.249 76 P C 0.775 178.031 177.300 -0.073 0.000 1.227 76 P CA 0.726 63.788 63.100 -0.063 0.000 0.753 76 P CB -0.089 31.562 31.700 -0.083 0.000 0.966 77 L N 0.559 121.734 121.223 -0.081 0.000 3.163 77 L HA -0.070 4.270 4.340 0.000 0.000 0.261 77 L C 1.751 178.546 176.870 -0.125 0.000 1.313 77 L CA 0.415 55.195 54.840 -0.100 0.000 1.111 77 L CB -1.074 40.924 42.059 -0.102 0.000 1.511 77 L HN 0.267 nan 8.230 nan 0.000 0.419 78 E N -1.301 118.836 120.200 -0.105 0.000 2.338 78 E HA -0.162 4.189 4.350 0.000 0.000 0.197 78 E C 0.969 177.490 176.600 -0.131 0.000 1.007 78 E CA 0.662 56.987 56.400 -0.124 0.000 0.849 78 E CB 0.009 29.663 29.700 -0.076 0.000 0.774 78 E HN 0.488 nan 8.360 nan 0.000 0.506 79 N N 0.598 119.237 118.700 -0.102 0.000 2.205 79 N HA 0.087 4.827 4.740 0.000 0.000 0.201 79 N C -0.197 175.260 175.510 -0.090 0.000 1.128 79 N CA -0.216 52.782 53.050 -0.086 0.000 0.867 79 N CB 0.472 38.929 38.487 -0.050 0.000 0.996 79 N HN 0.150 nan 8.380 nan 0.000 0.503 80 L N 1.551 122.707 121.223 -0.113 0.000 2.499 80 L HA -0.012 4.328 4.340 0.000 0.000 0.273 80 L C 1.278 178.081 176.870 -0.111 0.000 1.195 80 L CA 0.853 55.633 54.840 -0.099 0.000 0.882 80 L CB 0.753 42.745 42.059 -0.111 0.000 1.133 80 L HN 0.044 nan 8.230 nan 0.000 0.483 81 Q N 3.891 123.649 119.800 -0.071 0.000 2.481 81 Q HA 0.410 4.750 4.340 0.000 0.000 0.219 81 Q C -0.212 175.764 176.000 -0.039 0.000 0.920 81 Q CA 0.295 56.061 55.803 -0.062 0.000 0.915 81 Q CB 0.833 29.547 28.738 -0.040 0.000 1.057 81 Q HN 0.721 nan 8.270 nan 0.000 0.581 82 I N -0.224 120.335 120.570 -0.018 0.000 2.894 82 I HA 0.387 4.557 4.170 0.000 0.000 0.302 82 I C -1.764 174.366 176.117 0.021 0.000 1.188 82 I CA -1.022 60.283 61.300 0.007 0.000 1.014 82 I CB 2.146 40.153 38.000 0.011 0.000 1.242 82 I HN -0.022 nan 8.210 nan 0.000 0.430 83 I N 7.307 127.904 120.570 0.045 0.000 2.495 83 I HA 0.365 4.535 4.170 0.000 0.000 0.277 83 I C 1.094 177.260 176.117 0.083 0.000 1.045 83 I CA -0.734 60.605 61.300 0.064 0.000 1.135 83 I CB 1.244 39.295 38.000 0.086 0.000 1.241 83 I HN 0.652 nan 8.210 nan 0.000 0.469 84 R N 3.827 124.374 120.500 0.079 0.000 2.113 84 R HA -0.135 4.205 4.340 0.000 0.000 0.244 84 R C 1.344 177.755 176.300 0.186 0.000 1.142 84 R CA 1.282 57.448 56.100 0.110 0.000 0.953 84 R CB -0.362 29.981 30.300 0.073 0.000 0.860 84 R HN 0.954 nan 8.270 nan 0.000 0.438 85 G N 1.402 110.311 108.800 0.181 0.000 2.212 85 G HA2 -0.213 3.747 3.960 0.000 0.000 0.255 85 G HA3 -0.213 3.747 3.960 0.000 0.000 0.255 85 G C 0.045 175.061 174.900 0.194 0.000 1.062 85 G CA 0.337 45.611 45.100 0.291 0.000 0.815 85 G HN 0.271 nan 8.290 nan 0.000 0.497 86 N N -0.355 118.388 118.700 0.072 0.000 2.501 86 N HA 0.263 5.003 4.740 0.000 0.000 0.195 86 N C 0.730 176.181 175.510 -0.098 0.000 1.213 86 N CA 0.843 53.864 53.050 -0.049 0.000 0.864 86 N CB 0.013 38.476 38.487 -0.041 0.000 0.999 86 N HN 0.522 nan 8.380 nan 0.000 0.454 87 M N -0.994 118.587 119.600 -0.032 0.000 2.694 87 M HA 0.238 4.719 4.480 0.000 0.000 0.276 87 M C -1.575 174.961 176.300 0.393 0.000 1.167 87 M CA -0.455 54.862 55.300 0.029 0.000 0.849 87 M CB 1.290 33.979 32.600 0.149 0.000 1.705 87 M HN -0.080 nan 8.290 nan 0.000 0.504 88 Y N -0.409 120.040 120.300 0.248 0.000 2.602 88 Y HA 0.566 5.116 4.550 0.000 0.000 0.342 88 Y C -1.114 174.615 175.900 -0.284 0.000 1.029 88 Y CA -1.081 57.044 58.100 0.043 0.000 1.080 88 Y CB 2.556 40.990 38.460 -0.043 0.000 1.284 88 Y HN 0.623 nan 8.280 nan 0.000 0.485 89 Y N 1.244 121.304 120.300 -0.401 0.000 2.420 89 Y HA 0.230 4.780 4.550 0.000 0.000 0.334 89 Y C 0.497 176.333 175.900 -0.107 0.000 1.094 89 Y CA -1.054 56.757 58.100 -0.482 0.000 1.126 89 Y CB 1.070 39.189 38.460 -0.569 0.000 1.217 89 Y HN 0.681 nan 8.280 nan 0.000 0.462 90 E N 3.469 123.210 120.200 -0.765 0.000 2.499 90 E HA -0.379 3.971 4.350 0.000 0.000 0.247 90 E C -0.852 175.563 176.600 -0.307 0.000 1.257 90 E CA 1.493 57.614 56.400 -0.465 0.000 0.717 90 E CB -1.633 27.884 29.700 -0.306 0.000 1.264 90 E HN 0.789 nan 8.360 nan 0.000 0.407 91 N N -0.912 117.664 118.700 -0.207 0.000 4.004 91 N HA -0.227 4.513 4.740 0.000 0.000 0.308 91 N C 0.013 175.304 175.510 -0.364 0.000 2.168 91 N CA 1.165 54.141 53.050 -0.125 0.000 2.861 91 N CB -0.905 37.514 38.487 -0.113 0.000 0.389 91 N HN 0.277 nan 8.380 nan 0.000 0.708 92 S N 0.571 116.107 115.700 -0.274 0.000 3.593 92 S HA -0.233 4.237 4.470 0.000 0.000 0.301 92 S C -0.898 173.236 174.600 -0.776 0.000 1.209 92 S CA 0.838 58.651 58.200 -0.646 0.000 0.878 92 S CB -1.637 61.334 63.200 -0.382 0.000 1.000 92 S HN 0.548 nan 8.310 nan 0.000 0.578 93 Y N -0.312 119.690 120.300 -0.496 0.000 2.332 93 Y HA 0.577 5.127 4.550 0.000 0.000 0.326 93 Y C 0.864 176.599 175.900 -0.274 0.000 0.978 93 Y CA -0.483 57.422 58.100 -0.325 0.000 1.205 93 Y CB 1.421 39.806 38.460 -0.125 0.000 1.131 93 Y HN 0.196 nan 8.280 nan 0.000 0.462 94 A N 3.173 125.939 122.820 -0.090 0.000 1.943 94 A HA 0.092 4.412 4.320 0.000 0.000 0.213 94 A C -0.065 177.576 177.584 0.095 0.000 1.181 94 A CA 0.802 52.868 52.037 0.048 0.000 0.653 94 A CB 0.325 19.318 19.000 -0.012 0.000 0.833 94 A HN 0.500 nan 8.150 nan 0.000 0.451 95 L N -0.575 120.633 121.223 -0.025 0.000 2.446 95 L HA 0.717 5.057 4.340 0.000 0.000 0.268 95 L C -0.621 176.051 176.870 -0.330 0.000 0.975 95 L CA -0.457 54.319 54.840 -0.105 0.000 0.848 95 L CB 1.345 43.378 42.059 -0.043 0.000 1.225 95 L HN 0.135 nan 8.230 nan 0.000 0.410 96 A N 5.509 128.094 122.820 -0.391 0.000 2.399 96 A HA 0.691 5.011 4.320 0.000 0.000 0.327 96 A C -0.991 176.228 177.584 -0.609 0.000 1.367 96 A CA -0.484 51.197 52.037 -0.594 0.000 0.842 96 A CB 0.591 19.199 19.000 -0.653 0.000 1.142 96 A HN 0.446 nan 8.150 nan 0.000 0.495 97 V N 4.454 123.934 119.914 -0.724 0.000 2.364 97 V HA 0.475 4.595 4.120 0.000 0.000 0.272 97 V C -0.135 175.700 176.094 -0.431 0.000 1.036 97 V CA 0.000 61.957 62.300 -0.572 0.000 0.880 97 V CB 0.216 31.603 31.823 -0.726 0.000 0.991 97 V HN 0.718 nan 8.190 nan 0.000 0.460 98 L N 2.427 123.450 121.223 -0.335 0.000 2.371 98 L HA 0.566 4.906 4.340 0.000 0.000 0.262 98 L C 0.661 177.370 176.870 -0.269 0.000 1.006 98 L CA -1.049 53.624 54.840 -0.277 0.000 0.818 98 L CB 1.914 43.814 42.059 -0.265 0.000 1.354 98 L HN 0.498 nan 8.230 nan 0.000 0.415 99 S N 1.716 117.227 115.700 -0.315 0.000 3.230 99 S HA -0.177 4.293 4.470 0.000 0.000 0.309 99 S C 0.274 174.528 174.600 -0.575 0.000 0.859 99 S CA 0.375 58.230 58.200 -0.575 0.000 1.323 99 S CB -1.330 61.536 63.200 -0.556 0.000 0.875 99 S HN 0.666 nan 8.310 nan 0.000 0.469 100 N N 2.133 120.620 118.700 -0.356 0.000 3.331 100 N HA 0.244 4.984 4.740 0.000 0.000 0.303 100 N C -0.486 174.998 175.510 -0.044 0.000 1.326 100 N CA -0.008 52.938 53.050 -0.175 0.000 1.207 100 N CB 0.129 38.569 38.487 -0.077 0.000 1.477 100 N HN 0.647 nan 8.380 nan 0.000 0.541 101 Y N -1.827 118.478 120.300 0.009 0.000 2.570 101 Y HA 0.630 5.180 4.550 0.000 0.000 0.345 101 Y C -0.188 175.725 175.900 0.022 0.000 1.014 101 Y CA -2.194 55.916 58.100 0.017 0.000 1.063 101 Y CB 0.486 38.960 38.460 0.023 0.000 1.272 101 Y HN -0.159 nan 8.280 nan 0.000 0.477 102 D N 0.508 121.059 120.400 0.252 0.000 2.340 102 D HA 0.464 5.104 4.640 0.000 0.000 0.251 102 D C 0.972 177.306 176.300 0.057 0.000 1.080 102 D CA 0.032 54.119 54.000 0.144 0.000 0.971 102 D CB 2.068 42.924 40.800 0.094 0.000 1.137 102 D HN 0.813 nan 8.370 nan 0.000 0.475 103 A N 2.456 125.301 122.820 0.041 0.000 2.131 103 A HA -0.163 4.157 4.320 0.000 0.000 0.220 103 A C 1.401 178.959 177.584 -0.045 0.000 1.158 103 A CA 1.040 53.064 52.037 -0.022 0.000 0.665 103 A CB -0.384 18.622 19.000 0.009 0.000 0.795 103 A HN 0.590 nan 8.150 nan 0.000 0.460 104 N N -0.355 118.339 118.700 -0.010 0.000 2.336 104 N HA 0.017 4.757 4.740 0.000 0.000 0.189 104 N C -0.311 175.195 175.510 -0.008 0.000 1.113 104 N CA 0.204 53.251 53.050 -0.006 0.000 0.858 104 N CB 0.286 38.784 38.487 0.019 0.000 0.970 104 N HN 0.224 nan 8.380 nan 0.000 0.471 105 K N 0.423 120.803 120.400 -0.033 0.000 3.251 105 K HA -0.102 4.218 4.320 0.000 0.000 0.282 105 K C -0.613 176.033 176.600 0.077 0.000 1.201 105 K CA 0.668 56.945 56.287 -0.016 0.000 0.827 105 K CB -2.324 30.163 32.500 -0.021 0.000 1.286 105 K HN 0.503 nan 8.250 nan 0.000 0.503 106 T N -3.713 110.898 114.554 0.094 0.000 3.335 106 T HA 0.649 4.999 4.350 0.000 0.000 0.321 106 T C 0.505 175.263 174.700 0.096 0.000 0.960 106 T CA -0.085 62.074 62.100 0.097 0.000 1.034 106 T CB 2.170 71.087 68.868 0.081 0.000 1.040 106 T HN 0.157 nan 8.240 nan 0.000 0.454 107 G N 2.350 111.204 108.800 0.090 0.000 2.825 107 G HA2 0.524 4.484 3.960 0.000 0.000 0.191 107 G HA3 0.524 4.484 3.960 0.000 0.000 0.191 107 G C -0.571 174.352 174.900 0.039 0.000 1.708 107 G CA -0.590 44.552 45.100 0.069 0.000 0.813 107 G HN 0.820 nan 8.290 nan 0.000 0.799 108 L N 1.504 122.744 121.223 0.029 0.000 2.410 108 L HA 0.531 4.871 4.340 0.000 0.000 0.273 108 L C 1.200 178.078 176.870 0.014 0.000 1.152 108 L CA 0.546 55.401 54.840 0.025 0.000 0.855 108 L CB 1.256 43.334 42.059 0.031 0.000 1.129 108 L HN 0.563 nan 8.230 nan 0.000 0.463 109 K N 2.213 122.620 120.400 0.011 0.000 2.485 109 K HA 0.209 4.529 4.320 0.000 0.000 0.200 109 K C -0.309 176.295 176.600 0.006 0.000 1.352 109 K CA -0.128 56.147 56.287 -0.021 0.000 0.953 109 K CB 0.497 32.985 32.500 -0.020 0.000 1.387 109 K HN 0.600 nan 8.250 nan 0.000 0.512 110 E N 1.228 121.448 120.200 0.033 0.000 2.165 110 E HA 0.291 4.641 4.350 0.000 0.000 0.266 110 E C -1.927 174.727 176.600 0.090 0.000 0.889 110 E CA -0.493 55.941 56.400 0.055 0.000 0.756 110 E CB 1.560 31.285 29.700 0.042 0.000 1.131 110 E HN 0.107 nan 8.360 nan 0.000 0.411 111 L N 7.362 128.678 121.223 0.155 0.000 2.445 111 L HA 0.476 4.816 4.340 0.000 0.000 0.252 111 L C -2.246 174.784 176.870 0.267 0.000 1.105 111 L CA -2.115 52.856 54.840 0.218 0.000 0.943 111 L CB 1.589 43.858 42.059 0.349 0.000 1.277 111 L HN 0.478 nan 8.230 nan 0.000 0.465 112 P HA 0.013 nan 4.420 nan 0.000 0.296 112 P C 0.385 177.614 177.300 -0.119 0.000 1.447 112 P CA 0.762 63.898 63.100 0.060 0.000 0.750 112 P CB -0.364 31.342 31.700 0.010 0.000 1.451 113 M N 1.006 120.440 119.600 -0.276 0.000 3.705 113 M HA 0.036 4.516 4.480 0.000 0.000 0.191 113 M C 1.357 176.743 176.300 -1.523 0.000 1.570 113 M CA 0.178 54.985 55.300 -0.822 0.000 1.714 113 M CB 0.023 32.046 32.600 -0.961 0.000 1.148 113 M HN -0.021 nan 8.290 nan 0.000 0.547 114 R N -0.215 119.820 120.500 -0.776 0.000 2.320 114 R HA 0.095 4.435 4.340 0.000 0.000 0.211 114 R C 0.096 176.160 176.300 -0.394 0.000 0.931 114 R CA 0.438 56.181 56.100 -0.596 0.000 1.071 114 R CB -0.489 29.730 30.300 -0.135 0.000 1.025 114 R HN 0.391 nan 8.270 nan 0.000 0.495 115 N N 0.268 118.717 118.700 -0.420 0.000 2.193 115 N HA 0.047 4.787 4.740 0.000 0.000 0.210 115 N C -0.227 175.136 175.510 -0.246 0.000 1.215 115 N CA -0.316 52.586 53.050 -0.247 0.000 0.901 115 N CB 0.501 38.887 38.487 -0.168 0.000 1.060 115 N HN 0.080 nan 8.380 nan 0.000 0.508 116 L N 2.730 123.723 121.223 -0.382 0.000 2.678 116 L HA 0.015 4.355 4.340 0.000 0.000 0.276 116 L C 0.952 177.723 176.870 -0.165 0.000 1.142 116 L CA 0.834 55.517 54.840 -0.262 0.000 0.961 116 L CB 0.111 41.964 42.059 -0.343 0.000 1.291 116 L HN 0.070 nan 8.230 nan 0.000 0.476 117 Q N 2.285 122.040 119.800 -0.074 0.000 2.322 117 Q HA 0.204 4.544 4.340 0.000 0.000 0.250 117 Q C -0.155 175.860 176.000 0.026 0.000 0.853 117 Q CA 0.054 55.843 55.803 -0.023 0.000 0.951 117 Q CB 1.098 29.821 28.738 -0.026 0.000 1.114 117 Q HN 0.678 nan 8.270 nan 0.000 0.523 118 E N 0.805 121.022 120.200 0.030 0.000 2.272 118 E HA 0.410 4.760 4.350 0.000 0.000 0.269 118 E C -1.414 175.226 176.600 0.067 0.000 0.877 118 E CA -0.387 56.043 56.400 0.051 0.000 0.755 118 E CB 1.416 31.134 29.700 0.031 0.000 1.192 118 E HN 0.074 nan 8.360 nan 0.000 0.422 119 I N 6.970 127.590 120.570 0.084 0.000 2.782 119 I HA 0.130 4.300 4.170 0.000 0.000 0.279 119 I C 0.923 177.054 176.117 0.024 0.000 1.247 119 I CA -0.311 61.038 61.300 0.082 0.000 1.062 119 I CB 0.563 38.645 38.000 0.135 0.000 1.421 119 I HN 0.625 nan 8.210 nan 0.000 0.558 120 L N 2.724 123.939 121.223 -0.013 0.000 2.082 120 L HA -0.220 4.120 4.340 0.000 0.000 0.223 120 L C 0.663 177.282 176.870 -0.419 0.000 1.086 120 L CA 1.784 56.523 54.840 -0.169 0.000 0.793 120 L CB -0.647 41.363 42.059 -0.082 0.000 0.896 120 L HN 0.603 nan 8.230 nan 0.000 0.441 121 H N -1.948 117.137 119.070 0.026 0.000 2.980 121 H HA 0.516 5.072 4.556 0.000 0.000 0.367 121 H C 0.104 175.149 175.328 -0.471 0.000 1.206 121 H CA 0.047 56.018 56.048 -0.128 0.000 1.126 121 H CB 1.792 31.613 29.762 0.100 0.000 1.838 121 H HN 0.123 nan 8.280 nan 0.000 0.552 122 G N -0.015 107.935 108.800 -1.417 0.000 2.707 122 G HA2 0.237 4.197 3.960 0.000 0.000 0.686 122 G HA3 0.237 4.197 3.960 0.000 0.000 0.686 122 G C -1.036 173.331 174.900 -0.888 0.000 1.315 122 G CA -0.326 43.870 45.100 -1.506 0.000 0.832 122 G HN 0.797 nan 8.290 nan 0.000 0.573 123 A N -0.919 121.606 122.820 -0.491 0.000 2.330 123 A HA 0.953 5.273 4.320 0.000 0.000 0.329 123 A C 0.148 177.731 177.584 -0.002 0.000 1.135 123 A CA 0.149 52.137 52.037 -0.081 0.000 0.817 123 A CB 2.045 21.090 19.000 0.077 0.000 1.269 123 A HN 2.346 nan 8.150 nan 0.000 0.469 124 V N 1.257 121.126 119.914 -0.076 0.000 2.427 124 V HA 0.770 4.890 4.120 0.000 0.000 0.286 124 V C -0.311 175.560 176.094 -0.371 0.000 1.034 124 V CA -0.611 61.535 62.300 -0.256 0.000 0.893 124 V CB 1.350 32.916 31.823 -0.428 0.000 0.982 124 V HN 0.999 nan 8.190 nan 0.000 0.452 125 R N 5.644 125.775 120.500 -0.615 0.000 2.439 125 R HA 0.549 4.889 4.340 0.000 0.000 0.310 125 R C -2.012 173.881 176.300 -0.677 0.000 0.955 125 R CA -0.291 55.384 56.100 -0.708 0.000 0.853 125 R CB 1.191 30.703 30.300 -1.313 0.000 1.171 125 R HN 0.614 nan 8.270 nan 0.000 0.449 126 F N 2.728 122.374 119.950 -0.508 0.000 2.427 126 F HA 0.562 5.089 4.527 0.000 0.000 0.348 126 F C -0.218 175.282 175.800 -0.500 0.000 1.125 126 F CA -0.247 57.448 58.000 -0.508 0.000 0.989 126 F CB 2.389 40.948 39.000 -0.735 0.000 1.165 126 F HN 0.539 nan 8.300 nan 0.000 0.442 127 S N 4.252 119.830 115.700 -0.203 0.000 2.626 127 S HA 0.356 4.826 4.470 0.000 0.000 0.275 127 S C -1.246 173.281 174.600 -0.121 0.000 1.175 127 S CA -0.688 57.409 58.200 -0.172 0.000 0.982 127 S CB 0.450 63.552 63.200 -0.165 0.000 1.093 127 S HN 0.681 nan 8.310 nan 0.000 0.472 128 N N 2.876 121.536 118.700 -0.066 0.000 2.573 128 N HA -0.168 4.572 4.740 0.000 0.000 0.275 128 N C -1.375 174.099 175.510 -0.060 0.000 1.208 128 N CA 1.476 54.516 53.050 -0.017 0.000 0.688 128 N CB -1.316 37.160 38.487 -0.020 0.000 0.882 128 N HN 0.893 nan 8.380 nan 0.000 0.548 129 N N -1.468 117.245 118.700 0.021 0.000 2.751 129 N HA 0.383 5.123 4.740 0.000 0.000 0.234 129 N C -3.248 172.312 175.510 0.084 0.000 1.403 129 N CA -1.091 51.979 53.050 0.033 0.000 0.747 129 N CB 1.198 39.724 38.487 0.064 0.000 1.326 129 N HN 0.004 nan 8.380 nan 0.000 0.532 130 P HA 0.249 nan 4.420 nan 0.000 0.271 130 P C 0.655 177.929 177.300 -0.043 0.000 1.233 130 P CA 0.659 63.816 63.100 0.094 0.000 0.789 130 P CB 0.740 32.542 31.700 0.171 0.000 0.951 131 A N -0.773 121.847 122.820 -0.332 0.000 4.030 131 A HA -0.231 4.089 4.320 0.000 0.000 0.261 131 A C 0.500 177.837 177.584 -0.411 0.000 0.920 131 A CA 0.877 52.553 52.037 -0.602 0.000 1.304 131 A CB -2.592 16.306 19.000 -0.170 0.000 1.035 131 A HN 0.525 nan 8.150 nan 0.000 0.829 132 L N 1.265 122.381 121.223 -0.178 0.000 2.534 132 L HA 0.434 4.774 4.340 0.000 0.000 0.271 132 L C 0.270 177.072 176.870 -0.113 0.000 1.178 132 L CA 0.642 55.450 54.840 -0.053 0.000 0.907 132 L CB 0.310 42.429 42.059 0.101 0.000 1.164 132 L HN 0.541 nan 8.230 nan 0.000 0.482 133 c N 5.434 123.974 118.600 -0.100 0.000 2.507 133 c HA 0.509 5.079 4.570 0.000 0.000 0.319 133 c C 1.048 175.052 174.090 -0.144 0.000 1.208 133 c CA -0.624 55.646 56.329 -0.099 0.000 1.619 133 c CB 1.254 43.737 42.510 -0.044 0.000 2.230 133 c HN 1.032 nan 8.230 nan 0.000 0.492 134 N N 0.603 119.186 118.700 -0.194 0.000 2.631 134 N HA -0.190 4.550 4.740 0.000 0.000 0.218 134 N C 1.025 176.251 175.510 -0.473 0.000 0.972 134 N CA 1.830 54.720 53.050 -0.266 0.000 1.918 134 N CB -1.267 37.115 38.487 -0.174 0.000 0.895 134 N HN 0.547 nan 8.380 nan 0.000 0.540 135 V N 2.899 122.508 119.914 -0.509 0.000 2.453 135 V HA -0.229 3.891 4.120 0.000 0.000 0.252 135 V C 2.288 177.715 176.094 -1.112 0.000 1.068 135 V CA 2.404 64.229 62.300 -0.791 0.000 1.070 135 V CB -0.536 30.978 31.823 -0.515 0.000 0.664 135 V HN 0.516 nan 8.190 nan 0.000 0.461 136 E N 1.139 120.574 120.200 -1.275 0.000 2.533 136 E HA -0.138 4.212 4.350 0.000 0.000 0.201 136 E C 1.734 177.864 176.600 -0.783 0.000 1.097 136 E CA 1.274 56.671 56.400 -1.671 0.000 0.887 136 E CB -0.297 28.745 29.700 -1.096 0.000 0.855 136 E HN 0.744 nan 8.360 nan 0.000 0.540 137 S N -0.471 114.851 115.700 -0.631 0.000 2.520 137 S HA 0.171 4.641 4.470 0.000 0.000 0.219 137 S C 0.717 175.070 174.600 -0.412 0.000 1.028 137 S CA -0.552 57.399 58.200 -0.414 0.000 0.921 137 S CB -0.194 62.802 63.200 -0.339 0.000 0.844 137 S HN 0.044 nan 8.310 nan 0.000 0.495 138 I N 4.008 124.206 120.570 -0.619 0.000 2.598 138 I HA 0.097 4.267 4.170 0.000 0.000 0.284 138 I C 0.602 176.445 176.117 -0.457 0.000 1.140 138 I CA 0.079 60.961 61.300 -0.696 0.000 1.420 138 I CB 0.661 37.875 38.000 -1.309 0.000 1.387 138 I HN 0.401 nan 8.210 nan 0.000 0.553 139 Q N 5.667 125.302 119.800 -0.274 0.000 2.389 139 Q HA 0.105 4.445 4.340 0.000 0.000 0.244 139 Q C -0.475 175.508 176.000 -0.028 0.000 1.056 139 Q CA -0.361 55.410 55.803 -0.053 0.000 0.908 139 Q CB 0.084 28.808 28.738 -0.024 0.000 1.273 139 Q HN 0.635 nan 8.270 nan 0.000 0.471 140 W N 1.945 123.275 121.300 0.050 0.000 2.825 140 W HA 0.075 4.736 4.660 0.000 0.000 0.243 140 W C 1.970 178.546 176.519 0.094 0.000 1.293 140 W CA -0.217 57.191 57.345 0.104 0.000 1.403 140 W CB -0.046 29.498 29.460 0.139 0.000 1.134 140 W HN 0.634 nan 8.180 nan 0.000 0.666 141 R N 0.984 121.638 120.500 0.258 0.000 2.261 141 R HA -0.200 4.140 4.340 0.000 0.000 0.236 141 R C 1.687 178.074 176.300 0.145 0.000 1.141 141 R CA 1.909 58.115 56.100 0.177 0.000 1.001 141 R CB -0.406 29.966 30.300 0.120 0.000 0.866 141 R HN 0.170 nan 8.270 nan 0.000 0.468 142 D N -0.537 119.942 120.400 0.131 0.000 2.394 142 D HA -0.038 4.602 4.640 0.000 0.000 0.226 142 D C 1.722 178.091 176.300 0.114 0.000 0.990 142 D CA 0.312 54.369 54.000 0.094 0.000 0.902 142 D CB 0.357 41.187 40.800 0.050 0.000 1.038 142 D HN 0.129 nan 8.370 nan 0.000 0.499 143 I N 1.385 122.047 120.570 0.153 0.000 2.353 143 I HA -0.025 4.145 4.170 0.000 0.000 0.248 143 I C 1.371 177.641 176.117 0.255 0.000 1.119 143 I CA 0.556 61.971 61.300 0.192 0.000 1.417 143 I CB -0.806 37.328 38.000 0.223 0.000 1.078 143 I HN -0.180 nan 8.210 nan 0.000 0.421 144 V N 0.172 120.276 119.914 0.316 0.000 3.109 144 V HA 0.323 4.443 4.120 0.000 0.000 0.317 144 V C 0.328 176.543 176.094 0.201 0.000 1.074 144 V CA -0.575 61.883 62.300 0.264 0.000 1.033 144 V CB 1.907 33.906 31.823 0.294 0.000 1.111 144 V HN 0.249 nan 8.190 nan 0.000 0.458 145 S N 0.181 116.002 115.700 0.203 0.000 2.498 145 S HA 0.318 4.788 4.470 0.000 0.000 0.317 145 S C 1.212 175.921 174.600 0.183 0.000 1.090 145 S CA 0.008 58.311 58.200 0.172 0.000 1.089 145 S CB 1.101 64.385 63.200 0.140 0.000 0.997 145 S HN 1.157 nan 8.310 nan 0.000 0.470 146 S N 4.068 119.838 115.700 0.117 0.000 2.642 146 S HA -0.339 4.131 4.470 0.000 0.000 0.330 146 S C 1.146 175.761 174.600 0.025 0.000 1.309 146 S CA 2.437 60.680 58.200 0.072 0.000 1.141 146 S CB -1.463 61.763 63.200 0.043 0.000 1.210 146 S HN 0.806 nan 8.310 nan 0.000 0.440 147 D N 0.657 121.038 120.400 -0.031 0.000 2.315 147 D HA 0.015 4.655 4.640 0.000 0.000 0.211 147 D C 1.149 177.123 176.300 -0.544 0.000 0.977 147 D CA 1.131 54.959 54.000 -0.286 0.000 0.894 147 D CB -0.308 40.260 40.800 -0.387 0.000 0.910 147 D HN 0.697 nan 8.370 nan 0.000 0.490 148 F N -1.133 118.842 119.950 0.041 0.000 2.747 148 F HA 0.113 4.640 4.527 0.000 0.000 0.305 148 F C 1.373 177.186 175.800 0.021 0.000 1.065 148 F CA -0.414 57.599 58.000 0.022 0.000 1.230 148 F CB -0.173 38.833 39.000 0.010 0.000 1.027 148 F HN -0.164 nan 8.300 nan 0.000 0.607 149 L N 0.010 121.354 121.223 0.202 0.000 2.834 149 L HA 0.082 4.422 4.340 0.000 0.000 0.252 149 L C 1.279 178.202 176.870 0.088 0.000 1.152 149 L CA 0.931 55.855 54.840 0.140 0.000 0.898 149 L CB -2.113 40.032 42.059 0.144 0.000 1.078 149 L HN 0.159 nan 8.230 nan 0.000 0.439 150 S N -3.108 112.634 115.700 0.070 0.000 2.526 150 S HA 0.159 4.630 4.470 0.000 0.000 0.220 150 S C 1.392 176.013 174.600 0.035 0.000 1.017 150 S CA -0.044 58.177 58.200 0.034 0.000 0.930 150 S CB -0.254 62.945 63.200 -0.002 0.000 0.856 150 S HN 0.538 nan 8.310 nan 0.000 0.497 151 N N 1.671 120.410 118.700 0.065 0.000 2.170 151 N HA 0.224 4.965 4.740 0.000 0.000 0.222 151 N C 0.007 175.572 175.510 0.092 0.000 1.218 151 N CA -0.143 52.942 53.050 0.057 0.000 0.889 151 N CB 0.623 39.141 38.487 0.051 0.000 1.083 151 N HN 0.652 nan 8.380 nan 0.000 0.520 152 M N 0.976 120.635 119.600 0.099 0.000 2.151 152 M HA 0.343 4.823 4.480 0.000 0.000 0.349 152 M C 0.031 176.355 176.300 0.039 0.000 1.284 152 M CA -0.465 54.895 55.300 0.100 0.000 1.173 152 M CB 1.001 33.623 32.600 0.036 0.000 1.469 152 M HN -0.151 nan 8.290 nan 0.000 0.439 153 S N 7.722 123.463 115.700 0.068 0.000 2.528 153 S HA 0.711 5.181 4.470 0.000 0.000 0.277 153 S C -0.290 174.236 174.600 -0.123 0.000 1.297 153 S CA -0.634 57.560 58.200 -0.010 0.000 1.052 153 S CB 0.296 63.514 63.200 0.030 0.000 0.917 153 S HN 0.940 nan 8.310 nan 0.000 0.492 154 M N 1.847 121.364 119.600 -0.138 0.000 2.541 154 M HA 0.386 4.866 4.480 0.000 0.000 0.173 154 M C -2.523 173.610 176.300 -0.278 0.000 0.907 154 M CA -0.611 54.539 55.300 -0.250 0.000 0.745 154 M CB 0.378 32.828 32.600 -0.251 0.000 2.672 154 M HN 0.373 nan 8.290 nan 0.000 0.385 155 D N 3.068 123.265 120.400 -0.338 0.000 2.481 155 D HA 0.794 5.434 4.640 0.000 0.000 0.244 155 D C -1.477 174.595 176.300 -0.379 0.000 1.057 155 D CA 0.088 53.964 54.000 -0.207 0.000 0.848 155 D CB 1.831 42.592 40.800 -0.065 0.000 1.388 155 D HN 0.414 nan 8.370 nan 0.000 0.475 156 F N 1.410 121.344 119.950 -0.027 0.000 2.450 156 F HA 0.384 4.911 4.527 0.000 0.000 0.332 156 F C 0.353 176.154 175.800 0.000 0.000 1.093 156 F CA -0.972 57.010 58.000 -0.029 0.000 1.003 156 F CB 1.376 40.325 39.000 -0.085 0.000 1.151 156 F HN 0.072 nan 8.300 nan 0.000 0.474 157 Q N 3.019 122.924 119.800 0.174 0.000 2.312 157 Q HA 0.368 4.708 4.340 0.000 0.000 0.263 157 Q C -1.042 175.056 176.000 0.162 0.000 0.995 157 Q CA -0.803 55.080 55.803 0.134 0.000 0.853 157 Q CB 1.385 30.182 28.738 0.098 0.000 1.300 157 Q HN 0.596 nan 8.270 nan 0.000 0.448 158 N N 3.312 122.095 118.700 0.139 0.000 2.441 158 N HA 0.040 4.780 4.740 0.000 0.000 0.251 158 N C 0.124 175.751 175.510 0.195 0.000 1.242 158 N CA 0.279 53.426 53.050 0.161 0.000 0.898 158 N CB 0.386 38.913 38.487 0.066 0.000 1.100 158 N HN 0.722 nan 8.380 nan 0.000 0.443 159 H N -0.371 118.722 119.070 0.038 0.000 2.713 159 H HA 0.320 4.876 4.556 0.000 0.000 0.340 159 H C 0.980 176.323 175.328 0.025 0.000 1.271 159 H CA -0.780 55.292 56.048 0.039 0.000 1.306 159 H CB 0.479 30.271 29.762 0.049 0.000 1.839 159 H HN 0.306 nan 8.280 nan 0.000 0.627 160 L N 0.092 121.317 121.223 0.002 0.000 2.156 160 L HA 0.087 4.427 4.340 0.000 0.000 0.208 160 L C 1.820 178.603 176.870 -0.145 0.000 1.095 160 L CA 0.976 55.776 54.840 -0.067 0.000 0.770 160 L CB -0.569 41.494 42.059 0.007 0.000 0.914 160 L HN 0.741 nan 8.230 nan 0.000 0.439 161 G N -0.895 107.853 108.800 -0.087 0.000 2.447 161 G HA2 0.205 4.165 3.960 0.000 0.000 0.269 161 G HA3 0.205 4.165 3.960 0.000 0.000 0.269 161 G C -0.414 174.326 174.900 -0.265 0.000 1.455 161 G CA 0.054 45.136 45.100 -0.030 0.000 1.061 161 G HN 0.149 nan 8.290 nan 0.000 0.545 162 S N -2.522 113.168 115.700 -0.018 0.000 2.535 162 S HA 0.475 4.945 4.470 0.000 0.000 0.272 162 S C -0.766 173.894 174.600 0.101 0.000 1.149 162 S CA -0.378 57.808 58.200 -0.023 0.000 0.888 162 S CB 0.491 63.663 63.200 -0.046 0.000 1.110 162 S HN 1.491 nan 8.310 nan 0.000 0.463 163 c N 4.620 123.280 118.600 0.100 0.000 2.698 163 c HA 0.830 5.400 4.570 0.000 0.000 0.309 163 c C 0.146 174.258 174.090 0.036 0.000 1.186 163 c CA -0.867 55.510 56.329 0.080 0.000 1.474 163 c CB 1.108 43.678 42.510 0.101 0.000 2.020 163 c HN 0.962 nan 8.230 nan 0.000 0.474 164 Q N 2.540 122.353 119.800 0.020 0.000 2.726 164 Q HA 0.197 4.538 4.340 0.000 0.000 0.242 164 Q C -0.319 175.679 176.000 -0.005 0.000 1.130 164 Q CA 0.736 56.542 55.803 0.005 0.000 1.031 164 Q CB 0.441 29.181 28.738 0.003 0.000 1.326 164 Q HN 0.830 nan 8.270 nan 0.000 0.572 165 K N -0.659 119.733 120.400 -0.013 0.000 2.720 165 K HA 0.444 4.764 4.320 0.000 0.000 0.281 165 K C -0.959 175.624 176.600 -0.029 0.000 1.019 165 K CA -0.475 55.796 56.287 -0.025 0.000 1.088 165 K CB 0.783 33.268 32.500 -0.026 0.000 1.449 165 K HN 0.762 nan 8.250 nan 0.000 0.542 166 c N 1.287 119.865 118.600 -0.038 0.000 2.351 166 c HA 0.336 4.906 4.570 0.000 0.000 0.326 166 c C -0.705 173.368 174.090 -0.028 0.000 1.272 166 c CA -1.011 55.296 56.329 -0.037 0.000 1.650 166 c CB 0.599 43.075 42.510 -0.056 0.000 2.257 166 c HN 0.843 nan 8.230 nan 0.000 0.505 167 D N 3.027 123.415 120.400 -0.020 0.000 2.571 167 D HA 0.012 4.652 4.640 0.000 0.000 0.231 167 D C -1.674 174.615 176.300 -0.018 0.000 1.133 167 D CA -0.492 53.499 54.000 -0.015 0.000 0.862 167 D CB 0.718 41.512 40.800 -0.010 0.000 1.179 167 D HN 0.324 nan 8.370 nan 0.000 0.474 168 P HA -0.041 nan 4.420 nan 0.000 0.250 168 P C 0.147 177.438 177.300 -0.015 0.000 1.239 168 P CA 0.603 63.694 63.100 -0.016 0.000 0.756 168 P CB -0.085 31.608 31.700 -0.013 0.000 1.013 169 S N -3.824 111.867 115.700 -0.014 0.000 2.540 169 S HA 0.056 4.526 4.470 0.000 0.000 0.218 169 S C 0.816 175.407 174.600 -0.014 0.000 0.977 169 S CA -0.359 57.834 58.200 -0.011 0.000 0.918 169 S CB -0.884 62.312 63.200 -0.008 0.000 0.806 169 S HN 0.040 nan 8.310 nan 0.000 0.496 170 c N 3.673 122.261 118.600 -0.020 0.000 2.676 170 c HA 0.388 4.958 4.570 0.000 0.000 0.416 170 c C -0.856 173.217 174.090 -0.028 0.000 1.299 170 c CA -0.841 55.472 56.329 -0.027 0.000 2.048 170 c CB 0.535 43.020 42.510 -0.041 0.000 2.713 170 c HN 0.427 nan 8.230 nan 0.000 0.624 171 P HA 0.034 nan 4.420 nan 0.000 0.273 171 P C 0.195 177.474 177.300 -0.035 0.000 1.372 171 P CA 0.344 63.427 63.100 -0.028 0.000 0.736 171 P CB 0.165 31.848 31.700 -0.028 0.000 1.539 172 N N -0.143 118.534 118.700 -0.038 0.000 2.683 172 N HA 0.161 4.902 4.740 0.000 0.000 0.256 172 N C 1.129 176.604 175.510 -0.058 0.000 1.270 172 N CA 1.175 54.201 53.050 -0.039 0.000 0.954 172 N CB -0.718 37.750 38.487 -0.032 0.000 1.289 172 N HN 0.575 nan 8.380 nan 0.000 0.508 173 G N -0.760 108.001 108.800 -0.065 0.000 2.659 173 G HA2 -0.294 3.666 3.960 0.000 0.000 0.212 173 G HA3 -0.294 3.666 3.960 0.000 0.000 0.212 173 G C 0.159 174.988 174.900 -0.119 0.000 1.226 173 G CA -0.074 44.974 45.100 -0.087 0.000 0.739 173 G HN 0.355 nan 8.290 nan 0.000 0.528 174 S N 0.964 116.578 115.700 -0.144 0.000 3.566 174 S HA 0.247 4.717 4.470 0.000 0.000 0.426 174 S C 0.486 174.979 174.600 -0.178 0.000 1.154 174 S CA 1.026 59.105 58.200 -0.203 0.000 0.946 174 S CB -0.756 62.346 63.200 -0.163 0.000 0.666 174 S HN 2.063 nan 8.310 nan 0.000 0.494 175 c N 1.770 120.207 118.600 -0.272 0.000 3.198 175 c HA 0.330 4.900 4.570 0.000 0.000 0.438 175 c C -0.187 173.758 174.090 -0.241 0.000 0.952 175 c CA -1.463 54.771 56.329 -0.159 0.000 1.216 175 c CB -0.761 41.690 42.510 -0.099 0.000 1.594 175 c HN 0.961 nan 8.230 nan 0.000 0.598 176 W N 3.107 124.333 121.300 -0.124 0.000 3.310 176 W HA 0.476 5.136 4.660 0.000 0.000 0.259 176 W C 1.344 177.816 176.519 -0.078 0.000 1.324 176 W CA 1.569 58.848 57.345 -0.110 0.000 1.636 176 W CB -0.027 29.376 29.460 -0.096 0.000 1.104 176 W HN 1.422 nan 8.180 nan 0.000 0.722 177 G N -1.419 107.416 108.800 0.058 0.000 2.373 177 G HA2 0.307 4.267 3.960 0.000 0.000 0.250 177 G HA3 0.307 4.267 3.960 0.000 0.000 0.250 177 G C 0.067 174.976 174.900 0.014 0.000 1.304 177 G CA -0.149 44.972 45.100 0.034 0.000 0.948 177 G HN 0.062 nan 8.290 nan 0.000 0.474 178 A N -1.184 121.646 122.820 0.015 0.000 1.963 178 A HA 0.669 4.989 4.320 0.000 0.000 0.211 178 A C 2.510 180.100 177.584 0.011 0.000 1.380 178 A CA 2.180 54.221 52.037 0.007 0.000 0.690 178 A CB -1.100 17.903 19.000 0.004 0.000 1.060 178 A HN 2.753 nan 8.150 nan 0.000 0.498 179 G N -0.055 108.753 108.800 0.014 0.000 2.627 179 G HA2 -0.316 3.644 3.960 0.000 0.000 0.400 179 G HA3 -0.316 3.644 3.960 0.000 0.000 0.400 179 G C 0.217 175.121 174.900 0.007 0.000 1.334 179 G CA 0.879 45.986 45.100 0.011 0.000 0.960 179 G HN 0.955 nan 8.290 nan 0.000 0.533 180 E N -0.001 120.203 120.200 0.006 0.000 2.279 180 E HA 0.462 4.812 4.350 0.000 0.000 0.252 180 E C -0.137 176.466 176.600 0.004 0.000 0.894 180 E CA -0.188 56.214 56.400 0.003 0.000 0.785 180 E CB 0.704 30.405 29.700 0.002 0.000 1.237 180 E HN 0.463 nan 8.360 nan 0.000 0.418 181 E N 1.668 121.871 120.200 0.004 0.000 2.883 181 E HA -0.266 4.084 4.350 0.000 0.000 0.271 181 E C -0.103 176.504 176.600 0.012 0.000 1.049 181 E CA 0.956 57.359 56.400 0.004 0.000 0.817 181 E CB -1.517 28.184 29.700 0.001 0.000 1.407 181 E HN 0.565 nan 8.360 nan 0.000 0.434 182 N N -0.225 118.487 118.700 0.020 0.000 2.530 182 N HA 0.010 4.751 4.740 0.000 0.000 0.216 182 N C -0.874 174.680 175.510 0.074 0.000 1.315 182 N CA 0.320 53.394 53.050 0.041 0.000 0.858 182 N CB -0.022 38.491 38.487 0.043 0.000 1.138 182 N HN 0.235 nan 8.380 nan 0.000 0.473 183 c N 0.469 119.097 118.600 0.047 0.000 2.405 183 c HA 0.241 4.811 4.570 0.000 0.000 0.365 183 c C 0.656 174.791 174.090 0.075 0.000 1.233 183 c CA -1.101 55.252 56.329 0.040 0.000 2.230 183 c CB 0.601 43.111 42.510 -0.001 0.000 2.443 183 c HN 0.485 nan 8.230 nan 0.000 0.556 184 Q N 2.837 122.688 119.800 0.085 0.000 2.264 184 Q HA 0.000 4.340 4.340 0.000 0.000 0.296 184 Q C -0.125 175.896 176.000 0.035 0.000 1.103 184 Q CA 0.850 56.719 55.803 0.111 0.000 0.967 184 Q CB 0.373 29.120 28.738 0.014 0.000 1.090 184 Q HN 0.731 nan 8.270 nan 0.000 0.379 185 K N 4.754 125.174 120.400 0.033 0.000 2.266 185 K HA 0.265 4.585 4.320 0.000 0.000 0.274 185 K C -0.862 175.743 176.600 0.008 0.000 1.090 185 K CA -0.743 55.551 56.287 0.011 0.000 0.925 185 K CB 0.429 32.933 32.500 0.006 0.000 1.225 185 K HN 0.333 nan 8.250 nan 0.000 0.458 186 L N 2.694 123.920 121.223 0.004 0.000 2.514 186 L HA 0.027 4.367 4.340 0.000 0.000 0.280 186 L C 1.186 178.062 176.870 0.011 0.000 1.223 186 L CA 0.777 55.621 54.840 0.007 0.000 0.864 186 L CB 0.307 42.369 42.059 0.005 0.000 1.118 186 L HN 0.932 nan 8.230 nan 0.000 0.494 187 T N -2.722 111.841 114.554 0.016 0.000 3.488 187 T HA 0.214 4.564 4.350 0.000 0.000 0.312 187 T C 0.710 175.425 174.700 0.025 0.000 0.931 187 T CA -0.261 61.850 62.100 0.018 0.000 0.982 187 T CB 0.043 68.921 68.868 0.017 0.000 1.198 187 T HN 0.496 nan 8.240 nan 0.000 0.545 188 K N 0.560 120.977 120.400 0.028 0.000 2.504 188 K HA 0.492 4.812 4.320 0.000 0.000 0.203 188 K C 1.247 177.866 176.600 0.032 0.000 1.350 188 K CA 0.161 56.468 56.287 0.034 0.000 0.953 188 K CB 0.280 32.807 32.500 0.045 0.000 1.243 188 K HN 0.233 nan 8.250 nan 0.000 0.534 189 I N 1.353 121.940 120.570 0.028 0.000 3.172 189 I HA 0.100 4.270 4.170 0.000 0.000 0.278 189 I C 1.246 177.374 176.117 0.018 0.000 1.174 189 I CA 0.437 61.752 61.300 0.025 0.000 1.445 189 I CB -0.452 37.563 38.000 0.026 0.000 1.175 189 I HN 0.112 nan 8.210 nan 0.000 0.447 190 I N -0.341 120.238 120.570 0.015 0.000 3.551 190 I HA 0.033 4.203 4.170 0.000 0.000 0.307 190 I C 0.710 176.834 176.117 0.012 0.000 1.215 190 I CA -0.618 60.689 61.300 0.011 0.000 1.195 190 I CB -2.020 35.985 38.000 0.008 0.000 0.998 190 I HN -0.029 nan 8.210 nan 0.000 0.510 191 c N 1.585 120.194 118.600 0.015 0.000 2.443 191 c HA 0.810 5.380 4.570 0.000 0.000 0.369 191 c C 1.211 175.309 174.090 0.013 0.000 1.241 191 c CA -0.748 55.590 56.329 0.015 0.000 2.413 191 c CB 0.706 43.227 42.510 0.019 0.000 2.451 191 c HN 0.637 nan 8.230 nan 0.000 0.595 192 A N 1.308 124.135 122.820 0.011 0.000 2.371 192 A HA 0.293 4.613 4.320 0.000 0.000 0.257 192 A C 1.063 178.653 177.584 0.010 0.000 1.089 192 A CA -0.203 51.840 52.037 0.009 0.000 0.794 192 A CB 0.115 19.120 19.000 0.008 0.000 1.029 192 A HN 1.021 nan 8.150 nan 0.000 0.488 193 Q N -0.301 119.504 119.800 0.009 0.000 2.160 193 Q HA -0.303 4.037 4.340 0.000 0.000 0.219 193 Q C 0.671 176.676 176.000 0.008 0.000 1.051 193 Q CA 2.444 58.252 55.803 0.008 0.000 0.929 193 Q CB -0.223 28.519 28.738 0.007 0.000 1.059 193 Q HN 0.801 nan 8.270 nan 0.000 0.428 194 Q N -0.143 119.661 119.800 0.007 0.000 2.558 194 Q HA 0.410 4.750 4.340 0.000 0.000 0.252 194 Q C -2.043 173.959 176.000 0.004 0.000 1.015 194 Q CA -0.355 55.452 55.803 0.005 0.000 0.720 194 Q CB 1.624 30.364 28.738 0.003 0.000 1.215 194 Q HN 0.342 nan 8.270 nan 0.000 0.500 195 c N 3.337 121.940 118.600 0.006 0.000 2.535 195 c HA 0.611 5.181 4.570 0.000 0.000 0.319 195 c C 1.644 175.737 174.090 0.004 0.000 1.171 195 c CA 0.411 56.742 56.329 0.004 0.000 1.394 195 c CB 0.978 43.493 42.510 0.008 0.000 1.990 195 c HN 1.102 nan 8.230 nan 0.000 0.466 196 S N 4.669 120.366 115.700 -0.005 0.000 2.402 196 S HA -0.155 4.315 4.470 0.000 0.000 0.281 196 S C 1.227 175.835 174.600 0.013 0.000 1.097 196 S CA 2.427 60.623 58.200 -0.007 0.000 1.368 196 S CB -1.012 62.169 63.200 -0.032 0.000 1.255 196 S HN 1.638 nan 8.310 nan 0.000 0.450 197 G N 1.386 110.200 108.800 0.024 0.000 2.830 197 G HA2 0.489 4.449 3.960 0.000 0.000 0.177 197 G HA3 0.489 4.449 3.960 0.000 0.000 0.177 197 G C -0.478 174.444 174.900 0.037 0.000 1.649 197 G CA -0.638 44.483 45.100 0.036 0.000 0.867 197 G HN 0.388 nan 8.290 nan 0.000 0.780 198 R N 0.061 120.587 120.500 0.044 0.000 2.528 198 R HA 0.575 4.915 4.340 0.000 0.000 0.271 198 R C -0.295 176.027 176.300 0.036 0.000 1.056 198 R CA -0.097 56.027 56.100 0.040 0.000 1.117 198 R CB 0.892 31.217 30.300 0.042 0.000 1.085 198 R HN 0.723 nan 8.270 nan 0.000 0.530 199 c N -0.626 117.992 118.600 0.030 0.000 2.994 199 c HA 0.617 5.187 4.570 0.000 0.000 0.304 199 c C 1.162 175.265 174.090 0.022 0.000 1.273 199 c CA -0.959 55.385 56.329 0.026 0.000 1.537 199 c CB 2.237 44.759 42.510 0.021 0.000 2.001 199 c HN 1.050 nan 8.230 nan 0.000 0.471 200 R N 1.156 121.668 120.500 0.020 0.000 2.279 200 R HA 0.343 4.683 4.340 0.000 0.000 0.195 200 R C 0.829 177.136 176.300 0.012 0.000 0.905 200 R CA 0.649 56.759 56.100 0.016 0.000 1.044 200 R CB -0.225 30.084 30.300 0.016 0.000 1.056 200 R HN 0.910 nan 8.270 nan 0.000 0.535 201 G N 2.094 110.902 108.800 0.013 0.000 2.396 201 G HA2 0.103 4.063 3.960 0.000 0.000 0.292 201 G HA3 0.103 4.063 3.960 0.000 0.000 0.292 201 G C -0.309 174.597 174.900 0.010 0.000 1.106 201 G CA -0.608 44.499 45.100 0.011 0.000 1.055 201 G HN 0.235 nan 8.290 nan 0.000 0.424 202 K N 1.094 121.498 120.400 0.008 0.000 2.675 202 K HA -0.056 4.264 4.320 0.000 0.000 0.194 202 K C 1.515 178.119 176.600 0.006 0.000 1.029 202 K CA 0.935 57.225 56.287 0.006 0.000 0.980 202 K CB 0.008 32.510 32.500 0.004 0.000 0.803 202 K HN 0.665 nan 8.250 nan 0.000 0.493 203 S N -2.821 112.883 115.700 0.007 0.000 3.763 203 S HA -0.012 4.458 4.470 0.000 0.000 0.118 203 S C -2.470 172.134 174.600 0.007 0.000 0.813 203 S CA -0.694 57.510 58.200 0.007 0.000 1.439 203 S CB -0.959 62.244 63.200 0.005 0.000 1.237 203 S HN 0.041 nan 8.310 nan 0.000 0.332 204 P HA 0.295 nan 4.420 nan 0.000 0.267 204 P C -0.018 177.286 177.300 0.008 0.000 1.201 204 P CA 0.348 63.452 63.100 0.007 0.000 0.775 204 P CB 0.425 32.129 31.700 0.007 0.000 0.854 205 S N -0.038 115.666 115.700 0.007 0.000 2.803 205 S HA 0.024 4.494 4.470 0.000 0.000 0.228 205 S C -0.100 174.504 174.600 0.007 0.000 0.953 205 S CA 0.238 58.442 58.200 0.007 0.000 0.983 205 S CB -0.699 62.504 63.200 0.005 0.000 0.784 205 S HN 0.458 nan 8.310 nan 0.000 0.498 206 D N 1.884 122.290 120.400 0.009 0.000 2.638 206 D HA 0.234 4.874 4.640 0.000 0.000 0.245 206 D C 0.313 176.622 176.300 0.015 0.000 1.176 206 D CA -0.292 53.715 54.000 0.012 0.000 0.996 206 D CB -0.090 40.717 40.800 0.012 0.000 1.012 206 D HN 0.389 nan 8.370 nan 0.000 0.515 207 c N -1.202 117.407 118.600 0.016 0.000 2.352 207 c HA 0.651 5.221 4.570 0.000 0.000 0.387 207 c C 1.063 175.172 174.090 0.031 0.000 1.294 207 c CA -1.060 55.282 56.329 0.021 0.000 2.137 207 c CB 0.472 42.992 42.510 0.017 0.000 2.146 207 c HN 0.380 nan 8.230 nan 0.000 0.559 208 c N 1.384 120.009 118.600 0.041 0.000 2.656 208 c HA 0.278 4.848 4.570 0.000 0.000 0.391 208 c C 0.880 175.026 174.090 0.092 0.000 1.300 208 c CA 0.122 56.492 56.329 0.069 0.000 2.302 208 c CB -0.791 41.759 42.510 0.068 0.000 2.655 208 c HN 0.982 nan 8.230 nan 0.000 0.656 209 H N 1.917 120.999 119.070 0.021 0.000 2.897 209 H HA -0.012 4.544 4.556 0.000 0.000 0.347 209 H C 1.080 176.425 175.328 0.028 0.000 1.068 209 H CA 0.770 56.833 56.048 0.024 0.000 1.426 209 H CB 0.359 30.137 29.762 0.026 0.000 1.410 209 H HN 0.771 nan 8.280 nan 0.000 0.597 210 N N 2.710 121.389 118.700 -0.036 0.000 2.247 210 N HA -0.237 4.503 4.740 0.000 0.000 0.189 210 N C 1.148 176.815 175.510 0.262 0.000 1.009 210 N CA 1.456 54.553 53.050 0.078 0.000 0.872 210 N CB 0.097 38.550 38.487 -0.057 0.000 0.980 210 N HN 0.524 nan 8.380 nan 0.000 0.436 211 Q N -0.497 119.654 119.800 0.586 0.000 2.225 211 Q HA 0.286 4.626 4.340 0.000 0.000 0.222 211 Q C -1.286 174.782 176.000 0.113 0.000 0.887 211 Q CA -0.155 55.798 55.803 0.250 0.000 0.958 211 Q CB -0.351 28.457 28.738 0.117 0.000 1.058 211 Q HN 0.328 nan 8.270 nan 0.000 0.459 212 c N 0.473 119.148 118.600 0.126 0.000 2.441 212 c HA 0.907 5.478 4.570 0.000 0.000 0.318 212 c C 0.214 174.336 174.090 0.055 0.000 1.222 212 c CA -1.384 54.985 56.329 0.066 0.000 1.474 212 c CB 0.802 43.347 42.510 0.059 0.000 2.125 212 c HN 0.533 nan 8.230 nan 0.000 0.479 213 A N 2.782 125.624 122.820 0.036 0.000 2.279 213 A HA 0.830 5.150 4.320 0.000 0.000 0.303 213 A C 0.809 178.406 177.584 0.023 0.000 1.108 213 A CA 0.688 52.743 52.037 0.029 0.000 0.830 213 A CB 0.244 19.257 19.000 0.022 0.000 1.106 213 A HN 2.613 nan 8.150 nan 0.000 0.493 214 A N 0.520 123.353 122.820 0.022 0.000 4.957 214 A HA 0.096 4.416 4.320 0.000 0.000 0.317 214 A C 1.602 179.196 177.584 0.017 0.000 1.940 214 A CA 2.206 54.251 52.037 0.013 0.000 0.711 214 A CB -1.685 17.315 19.000 0.001 0.000 1.328 214 A HN 2.743 nan 8.150 nan 0.000 0.369 215 G N -2.567 106.242 108.800 0.014 0.000 3.003 215 G HA2 0.684 4.644 3.960 0.000 0.000 0.243 215 G HA3 0.684 4.644 3.960 0.000 0.000 0.243 215 G C -0.140 174.774 174.900 0.022 0.000 1.176 215 G CA 0.704 45.816 45.100 0.019 0.000 0.812 215 G HN 2.807 nan 8.290 nan 0.000 0.584 216 c N -1.714 116.898 118.600 0.021 0.000 3.178 216 c HA 0.613 5.183 4.570 0.000 0.000 0.428 216 c C 1.378 175.480 174.090 0.019 0.000 0.967 216 c CA 0.343 56.685 56.329 0.023 0.000 1.205 216 c CB 0.594 43.127 42.510 0.039 0.000 1.584 216 c HN 1.365 nan 8.230 nan 0.000 0.591 217 T N 1.149 115.711 114.554 0.014 0.000 2.803 217 T HA 0.273 4.623 4.350 0.000 0.000 0.269 217 T C 0.851 175.560 174.700 0.016 0.000 1.052 217 T CA 2.259 64.365 62.100 0.012 0.000 1.136 217 T CB -0.406 68.466 68.868 0.008 0.000 0.864 217 T HN 1.878 nan 8.240 nan 0.000 0.467 218 G N 0.520 109.333 108.800 0.022 0.000 3.105 218 G HA2 0.607 4.567 3.960 0.000 0.000 0.277 218 G HA3 0.607 4.567 3.960 0.000 0.000 0.277 218 G C -2.442 172.482 174.900 0.041 0.000 1.375 218 G CA -0.764 44.352 45.100 0.028 0.000 0.962 218 G HN 0.009 nan 8.290 nan 0.000 0.541 219 P HA 0.194 nan 4.420 nan 0.000 0.264 219 P C 0.394 177.756 177.300 0.102 0.000 1.259 219 P CA -0.130 63.008 63.100 0.063 0.000 0.841 219 P CB 0.863 32.588 31.700 0.042 0.000 1.232 220 R N 0.798 121.354 120.500 0.093 0.000 2.697 220 R HA 0.133 4.474 4.340 0.000 0.000 0.262 220 R C 1.485 177.865 176.300 0.132 0.000 1.255 220 R CA -0.067 56.106 56.100 0.123 0.000 1.136 220 R CB -0.539 29.802 30.300 0.068 0.000 1.169 220 R HN 0.105 nan 8.270 nan 0.000 0.594 221 E N 0.061 120.298 120.200 0.062 0.000 2.452 221 E HA -0.045 4.305 4.350 0.000 0.000 0.197 221 E C 0.798 177.321 176.600 -0.129 0.000 1.022 221 E CA 0.458 56.725 56.400 -0.221 0.000 0.890 221 E CB 0.345 29.910 29.700 -0.224 0.000 0.918 221 E HN 0.564 nan 8.360 nan 0.000 0.496 222 S N 0.207 115.884 115.700 -0.039 0.000 2.486 222 S HA -0.007 4.463 4.470 0.000 0.000 0.220 222 S C 0.373 174.965 174.600 -0.013 0.000 1.011 222 S CA -0.130 58.057 58.200 -0.022 0.000 0.921 222 S CB 0.034 63.233 63.200 -0.002 0.000 0.785 222 S HN 0.185 nan 8.310 nan 0.000 0.517 223 D N 1.574 121.972 120.400 -0.003 0.000 2.499 223 D HA 0.458 5.098 4.640 0.000 0.000 0.225 223 D C -0.877 175.426 176.300 0.005 0.000 1.124 223 D CA -0.299 53.704 54.000 0.005 0.000 0.938 223 D CB 0.357 41.167 40.800 0.016 0.000 1.014 223 D HN 0.129 nan 8.370 nan 0.000 0.517 224 c N 1.533 120.131 118.600 -0.004 0.000 2.782 224 c HA 0.222 4.792 4.570 0.000 0.000 0.328 224 c C 1.896 175.986 174.090 -0.001 0.000 1.145 224 c CA -0.731 55.597 56.329 -0.001 0.000 1.358 224 c CB 1.509 44.010 42.510 -0.015 0.000 1.841 224 c HN 0.589 nan 8.230 nan 0.000 0.477 225 L N 2.217 123.441 121.223 0.002 0.000 1.956 225 L HA -0.071 4.269 4.340 0.000 0.000 0.216 225 L C 0.722 177.591 176.870 -0.003 0.000 1.073 225 L CA 1.806 56.645 54.840 -0.002 0.000 0.762 225 L CB -0.625 41.433 42.059 -0.003 0.000 0.889 225 L HN 0.698 nan 8.230 nan 0.000 0.433 226 V N -4.928 114.986 119.914 -0.000 0.000 2.808 226 V HA 0.374 4.494 4.120 0.000 0.000 0.308 226 V C -0.396 175.700 176.094 0.003 0.000 1.099 226 V CA -1.612 60.688 62.300 0.000 0.000 0.920 226 V CB 1.140 32.963 31.823 -0.000 0.000 1.014 226 V HN 0.086 nan 8.190 nan 0.000 0.425 227 c N 4.026 122.627 118.600 0.001 0.000 2.644 227 c HA 0.367 4.937 4.570 0.000 0.000 0.417 227 c C 2.104 176.198 174.090 0.008 0.000 1.304 227 c CA -0.042 56.289 56.329 0.003 0.000 2.035 227 c CB 0.222 42.736 42.510 0.008 0.000 2.673 227 c HN 1.068 nan 8.230 nan 0.000 0.602 228 R N 0.875 121.387 120.500 0.021 0.000 2.062 228 R HA -0.020 4.320 4.340 0.000 0.000 0.226 228 R C 1.448 177.751 176.300 0.006 0.000 1.125 228 R CA 1.209 57.325 56.100 0.027 0.000 0.966 228 R CB 0.130 30.461 30.300 0.052 0.000 0.861 228 R HN 0.710 nan 8.270 nan 0.000 0.433 229 K N -0.926 119.480 120.400 0.010 0.000 4.399 229 K HA 0.234 4.554 4.320 0.000 0.000 0.226 229 K C -0.255 176.236 176.600 -0.183 0.000 1.205 229 K CA -0.405 55.828 56.287 -0.089 0.000 1.822 229 K CB 0.068 32.608 32.500 0.066 0.000 2.605 229 K HN -0.174 nan 8.250 nan 0.000 0.531 230 F N 2.158 122.129 119.950 0.036 0.000 2.410 230 F HA 0.307 4.834 4.527 0.000 0.000 0.348 230 F C 0.545 176.360 175.800 0.026 0.000 1.106 230 F CA -0.369 57.652 58.000 0.035 0.000 1.163 230 F CB 0.785 39.811 39.000 0.043 0.000 1.129 230 F HN 0.022 nan 8.300 nan 0.000 0.516 231 R N 2.688 123.299 120.500 0.184 0.000 2.215 231 R HA 0.217 4.558 4.340 0.000 0.000 0.337 231 R C -1.496 174.882 176.300 0.130 0.000 1.010 231 R CA -0.519 55.650 56.100 0.115 0.000 0.871 231 R CB 0.407 30.748 30.300 0.068 0.000 1.134 231 R HN 0.692 nan 8.270 nan 0.000 0.477 232 D N 4.435 124.898 120.400 0.104 0.000 2.454 232 D HA 0.141 4.782 4.640 0.000 0.000 0.225 232 D C -0.198 176.136 176.300 0.056 0.000 1.081 232 D CA 0.001 54.053 54.000 0.087 0.000 0.864 232 D CB 0.622 41.465 40.800 0.072 0.000 1.040 232 D HN 0.683 nan 8.370 nan 0.000 0.517 233 E N 1.596 121.828 120.200 0.054 0.000 3.229 233 E HA -0.367 3.983 4.350 0.000 0.000 0.354 233 E C 0.496 177.113 176.600 0.028 0.000 1.487 233 E CA 1.162 57.584 56.400 0.036 0.000 1.617 233 E CB -1.270 28.448 29.700 0.029 0.000 1.768 233 E HN 0.485 nan 8.360 nan 0.000 0.497 234 A N 0.755 123.586 122.820 0.018 0.000 2.238 234 A HA 0.130 4.450 4.320 0.000 0.000 0.208 234 A C 0.796 178.381 177.584 0.002 0.000 1.177 234 A CA 1.348 53.391 52.037 0.010 0.000 0.804 234 A CB -0.365 18.639 19.000 0.008 0.000 0.823 234 A HN 0.411 nan 8.150 nan 0.000 0.482 235 T N -3.861 110.695 114.554 0.004 0.000 2.940 235 T HA 0.508 4.859 4.350 0.000 0.000 0.288 235 T C -0.424 174.268 174.700 -0.013 0.000 1.033 235 T CA -0.850 61.240 62.100 -0.016 0.000 1.033 235 T CB 1.312 70.172 68.868 -0.013 0.000 1.079 235 T HN 0.099 nan 8.240 nan 0.000 0.496 236 c N 3.238 121.800 118.600 -0.063 0.000 2.273 236 c HA 0.703 5.273 4.570 0.000 0.000 0.328 236 c C 0.278 174.355 174.090 -0.023 0.000 1.275 236 c CA -0.864 55.440 56.329 -0.043 0.000 1.704 236 c CB -0.417 42.031 42.510 -0.103 0.000 2.326 236 c HN 0.757 nan 8.230 nan 0.000 0.517 237 K N 1.946 122.395 120.400 0.082 0.000 2.267 237 K HA 0.284 4.604 4.320 0.000 0.000 0.246 237 K C 0.340 177.060 176.600 0.200 0.000 0.954 237 K CA -0.523 55.828 56.287 0.108 0.000 0.824 237 K CB 1.955 34.505 32.500 0.083 0.000 1.167 237 K HN 0.574 nan 8.250 nan 0.000 0.431 238 D N 0.571 121.067 120.400 0.159 0.000 2.162 238 D HA -0.056 4.584 4.640 0.000 0.000 0.205 238 D C -0.034 176.362 176.300 0.161 0.000 0.964 238 D CA 1.270 55.391 54.000 0.202 0.000 0.847 238 D CB 0.611 41.493 40.800 0.137 0.000 0.988 238 D HN 0.679 nan 8.370 nan 0.000 0.480 239 T N -2.639 111.885 114.554 -0.050 0.000 2.883 239 T HA 0.549 4.899 4.350 0.000 0.000 0.301 239 T C -0.665 173.863 174.700 -0.288 0.000 1.158 239 T CA -0.925 60.987 62.100 -0.314 0.000 1.007 239 T CB 1.203 69.983 68.868 -0.146 0.000 1.186 239 T HN -0.015 nan 8.240 nan 0.000 0.499 240 c N 2.858 121.222 118.600 -0.393 0.000 2.350 240 c HA 0.597 5.167 4.570 0.000 0.000 0.348 240 c C -2.173 171.843 174.090 -0.122 0.000 1.260 240 c CA -1.060 55.148 56.329 -0.201 0.000 1.966 240 c CB 0.391 42.794 42.510 -0.178 0.000 2.380 240 c HN 0.776 nan 8.230 nan 0.000 0.535 241 P HA -0.082 nan 4.420 nan 0.000 0.247 241 P C -2.429 174.813 177.300 -0.098 0.000 1.103 241 P CA 0.099 63.159 63.100 -0.067 0.000 0.797 241 P CB -0.370 31.304 31.700 -0.043 0.000 0.710 242 P HA -0.023 nan 4.420 nan 0.000 0.268 242 P C 0.708 177.920 177.300 -0.147 0.000 1.205 242 P CA -0.037 62.971 63.100 -0.152 0.000 0.771 242 P CB 0.439 32.053 31.700 -0.144 0.000 0.858 243 L N 1.861 122.968 121.223 -0.193 0.000 2.275 243 L HA -0.007 4.333 4.340 0.000 0.000 0.215 243 L C 1.035 177.840 176.870 -0.108 0.000 1.119 243 L CA 1.871 56.611 54.840 -0.167 0.000 0.790 243 L CB -0.778 41.149 42.059 -0.221 0.000 0.919 243 L HN 0.436 nan 8.230 nan 0.000 0.443 244 M N -0.185 119.348 119.600 -0.112 0.000 2.204 244 M HA 0.362 4.842 4.480 0.000 0.000 0.293 244 M C -1.350 174.918 176.300 -0.052 0.000 0.994 244 M CA -0.647 54.611 55.300 -0.070 0.000 0.925 244 M CB 2.495 35.057 32.600 -0.062 0.000 1.577 244 M HN -0.234 nan 8.290 nan 0.000 0.439 245 L N 2.565 123.773 121.223 -0.025 0.000 2.331 245 L HA 0.510 4.850 4.340 0.000 0.000 0.275 245 L C -0.448 176.455 176.870 0.055 0.000 1.022 245 L CA -0.461 54.383 54.840 0.007 0.000 0.812 245 L CB 0.951 43.006 42.059 -0.007 0.000 1.257 245 L HN 0.494 nan 8.230 nan 0.000 0.435 246 Y N 2.336 122.602 120.300 -0.057 0.000 2.314 246 Y HA 0.266 4.816 4.550 0.000 0.000 0.334 246 Y C 0.333 176.194 175.900 -0.065 0.000 1.266 246 Y CA -0.097 57.971 58.100 -0.053 0.000 1.391 246 Y CB 0.733 39.162 38.460 -0.050 0.000 1.306 246 Y HN 0.617 nan 8.280 nan 0.000 0.558 247 N N 5.932 124.259 118.700 -0.622 0.000 2.564 247 N HA 0.274 5.014 4.740 0.000 0.000 0.248 247 N C -2.472 172.618 175.510 -0.701 0.000 0.986 247 N CA -2.085 50.683 53.050 -0.470 0.000 0.921 247 N CB 1.813 40.102 38.487 -0.330 0.000 1.136 247 N HN 0.388 nan 8.380 nan 0.000 0.509 248 P HA -0.058 nan 4.420 nan 0.000 0.219 248 P C 0.872 177.877 177.300 -0.492 0.000 1.146 248 P CA 1.343 64.234 63.100 -0.350 0.000 0.808 248 P CB 0.483 32.108 31.700 -0.126 0.000 0.779 249 T N -1.788 112.566 114.554 -0.332 0.000 2.809 249 T HA -0.068 4.282 4.350 0.000 0.000 0.260 249 T C 1.614 176.203 174.700 -0.185 0.000 1.039 249 T CA 1.960 63.929 62.100 -0.219 0.000 1.141 249 T CB -0.883 67.911 68.868 -0.124 0.000 0.869 249 T HN 0.264 nan 8.240 nan 0.000 0.437 250 T N -1.477 112.951 114.554 -0.210 0.000 3.105 250 T HA 0.146 4.496 4.350 0.000 0.000 0.253 250 T C 0.444 175.123 174.700 -0.033 0.000 1.047 250 T CA -0.450 61.601 62.100 -0.083 0.000 0.944 250 T CB -0.750 68.067 68.868 -0.086 0.000 1.016 250 T HN 0.364 nan 8.240 nan 0.000 0.544 251 Y N 0.349 120.485 120.300 -0.273 0.000 3.875 251 Y HA -0.201 4.349 4.550 0.000 0.000 0.216 251 Y C 0.694 176.439 175.900 -0.258 0.000 1.148 251 Y CA 0.459 58.401 58.100 -0.263 0.000 1.629 251 Y CB -2.261 36.195 38.460 -0.007 0.000 1.506 251 Y HN 0.423 nan 8.280 nan 0.000 0.629 252 Q N -0.963 118.659 119.800 -0.296 0.000 2.633 252 Q HA 0.783 5.123 4.340 0.000 0.000 0.292 252 Q C -0.817 175.060 176.000 -0.205 0.000 1.089 252 Q CA -1.127 54.595 55.803 -0.135 0.000 0.811 252 Q CB 1.284 29.985 28.738 -0.062 0.000 1.472 252 Q HN 0.207 nan 8.270 nan 0.000 0.464 253 M N 1.318 120.888 119.600 -0.049 0.000 2.300 253 M HA 0.413 4.893 4.480 0.000 0.000 0.348 253 M C -1.484 174.794 176.300 -0.037 0.000 1.151 253 M CA -0.068 55.222 55.300 -0.017 0.000 1.046 253 M CB 1.276 33.906 32.600 0.051 0.000 1.647 253 M HN 0.431 nan 8.290 nan 0.000 0.451 254 D N 1.729 122.103 120.400 -0.043 0.000 2.374 254 D HA 0.415 5.055 4.640 0.000 0.000 0.239 254 D C -1.082 175.200 176.300 -0.030 0.000 0.991 254 D CA -0.476 53.500 54.000 -0.040 0.000 0.960 254 D CB 2.128 42.897 40.800 -0.051 0.000 1.284 254 D HN 0.419 nan 8.370 nan 0.000 0.512 255 V N 1.077 120.974 119.914 -0.027 0.000 2.686 255 V HA 0.283 4.403 4.120 0.000 0.000 0.295 255 V C -0.487 175.589 176.094 -0.030 0.000 1.057 255 V CA -0.380 61.903 62.300 -0.028 0.000 1.012 255 V CB 1.388 33.200 31.823 -0.019 0.000 1.006 255 V HN 0.504 nan 8.190 nan 0.000 0.477 256 N N 5.644 124.322 118.700 -0.037 0.000 2.469 256 N HA 0.526 5.266 4.740 0.000 0.000 0.253 256 N C -1.943 173.551 175.510 -0.027 0.000 0.970 256 N CA -1.852 51.177 53.050 -0.034 0.000 0.940 256 N CB 2.005 40.464 38.487 -0.045 0.000 1.128 256 N HN 0.336 nan 8.380 nan 0.000 0.503 257 P HA -0.127 nan 4.420 nan 0.000 0.216 257 P C -0.214 177.083 177.300 -0.005 0.000 1.153 257 P CA 1.327 64.423 63.100 -0.007 0.000 0.858 257 P CB 0.232 31.929 31.700 -0.005 0.000 0.789 258 E N -0.226 119.969 120.200 -0.009 0.000 2.320 258 E HA 0.178 4.528 4.350 0.000 0.000 0.189 258 E C 0.816 177.407 176.600 -0.015 0.000 1.100 258 E CA -0.330 56.067 56.400 -0.005 0.000 1.009 258 E CB -0.293 29.405 29.700 -0.003 0.000 1.145 258 E HN 0.177 nan 8.360 nan 0.000 0.454 259 G N 1.332 110.115 108.800 -0.028 0.000 2.370 259 G HA2 0.282 4.243 3.960 0.000 0.000 0.272 259 G HA3 0.282 4.243 3.960 0.000 0.000 0.272 259 G C -0.270 174.599 174.900 -0.052 0.000 1.208 259 G CA -0.286 44.778 45.100 -0.060 0.000 0.856 259 G HN -0.073 nan 8.290 nan 0.000 0.500 260 K N 0.411 120.774 120.400 -0.063 0.000 2.350 260 K HA 0.552 4.873 4.320 0.000 0.000 0.241 260 K C -1.110 175.450 176.600 -0.067 0.000 0.994 260 K CA -0.687 55.602 56.287 0.003 0.000 0.839 260 K CB 1.434 33.968 32.500 0.056 0.000 1.244 260 K HN 0.501 nan 8.250 nan 0.000 0.443 261 Y N -0.249 120.087 120.300 0.061 0.000 2.335 261 Y HA 0.331 4.881 4.550 0.000 0.000 0.323 261 Y C 0.211 176.188 175.900 0.128 0.000 1.224 261 Y CA -0.143 58.014 58.100 0.094 0.000 1.241 261 Y CB 1.739 40.258 38.460 0.098 0.000 1.235 261 Y HN 0.334 nan 8.280 nan 0.000 0.492 262 S N 3.362 119.233 115.700 0.286 0.000 2.423 262 S HA 0.321 4.791 4.470 0.000 0.000 0.317 262 S C -1.327 173.498 174.600 0.375 0.000 1.065 262 S CA -0.493 57.867 58.200 0.266 0.000 1.111 262 S CB -0.263 63.014 63.200 0.129 0.000 0.968 262 S HN 0.434 nan 8.310 nan 0.000 0.474 263 F N 3.527 123.613 119.950 0.226 0.000 2.427 263 F HA 0.601 5.128 4.527 0.000 0.000 0.348 263 F C 0.923 176.839 175.800 0.193 0.000 1.125 263 F CA 0.256 58.379 58.000 0.205 0.000 0.989 263 F CB 0.348 39.429 39.000 0.134 0.000 1.165 263 F HN 0.768 nan 8.300 nan 0.000 0.442 264 G N 4.321 112.928 108.800 -0.322 0.000 2.665 264 G HA2 -0.343 3.617 3.960 0.000 0.000 0.326 264 G HA3 -0.343 3.617 3.960 0.000 0.000 0.326 264 G C 0.801 175.662 174.900 -0.065 0.000 1.231 264 G CA 0.759 45.704 45.100 -0.259 0.000 0.992 264 G HN 1.587 nan 8.290 nan 0.000 0.549 265 A N -0.605 122.169 122.820 -0.076 0.000 2.324 265 A HA 0.624 4.944 4.320 0.000 0.000 0.220 265 A C 1.414 179.064 177.584 0.108 0.000 1.209 265 A CA 1.820 53.765 52.037 -0.153 0.000 0.918 265 A CB -0.136 18.740 19.000 -0.207 0.000 0.959 265 A HN 2.061 nan 8.150 nan 0.000 0.507 266 T N -2.962 111.700 114.554 0.180 0.000 2.881 266 T HA 0.436 4.786 4.350 0.000 0.000 0.278 266 T C -0.298 174.582 174.700 0.300 0.000 0.982 266 T CA -0.581 61.654 62.100 0.226 0.000 0.989 266 T CB 1.155 70.155 68.868 0.220 0.000 1.058 266 T HN 0.192 nan 8.240 nan 0.000 0.529 267 c N 3.438 122.177 118.600 0.232 0.000 2.362 267 c HA 0.616 5.186 4.570 0.000 0.000 0.309 267 c C 0.745 174.934 174.090 0.165 0.000 1.110 267 c CA -1.005 55.446 56.329 0.205 0.000 1.485 267 c CB -0.949 41.648 42.510 0.145 0.000 1.949 267 c HN 0.906 nan 8.230 nan 0.000 0.419 268 V N 2.627 122.657 119.914 0.194 0.000 3.385 268 V HA 0.453 4.573 4.120 0.000 0.000 0.301 268 V C 0.840 177.030 176.094 0.160 0.000 1.082 268 V CA -0.032 62.347 62.300 0.130 0.000 1.085 268 V CB 0.787 32.647 31.823 0.062 0.000 1.152 268 V HN 0.788 nan 8.190 nan 0.000 0.465 269 K N 0.853 121.315 120.400 0.103 0.000 2.284 269 K HA 0.192 4.512 4.320 0.000 0.000 0.198 269 K C 0.242 176.932 176.600 0.151 0.000 1.048 269 K CA 0.667 57.036 56.287 0.138 0.000 0.987 269 K CB 0.123 32.660 32.500 0.062 0.000 0.800 269 K HN 0.866 nan 8.250 nan 0.000 0.486 270 K N -0.235 120.143 120.400 -0.036 0.000 2.527 270 K HA 0.363 4.683 4.320 0.000 0.000 0.260 270 K C -1.081 175.325 176.600 -0.324 0.000 0.937 270 K CA -0.797 55.310 56.287 -0.299 0.000 0.826 270 K CB 1.592 33.962 32.500 -0.217 0.000 1.359 270 K HN -0.188 nan 8.250 nan 0.000 0.434 271 c N 2.708 121.031 118.600 -0.462 0.000 2.605 271 c HA 0.357 4.927 4.570 0.000 0.000 0.404 271 c C -1.995 171.932 174.090 -0.271 0.000 1.284 271 c CA -0.841 55.327 56.329 -0.268 0.000 2.199 271 c CB -0.211 42.223 42.510 -0.128 0.000 2.647 271 c HN 0.677 nan 8.230 nan 0.000 0.604 272 P HA 0.065 nan 4.420 nan 0.000 0.262 272 P C 0.856 178.039 177.300 -0.194 0.000 1.182 272 P CA 0.341 63.219 63.100 -0.370 0.000 0.761 272 P CB 0.265 31.597 31.700 -0.614 0.000 0.795 273 R N 3.649 124.059 120.500 -0.150 0.000 2.267 273 R HA -0.281 4.059 4.340 0.000 0.000 0.259 273 R C 1.289 177.579 176.300 -0.016 0.000 1.192 273 R CA 2.065 58.119 56.100 -0.077 0.000 1.013 273 R CB -0.161 30.099 30.300 -0.067 0.000 0.877 273 R HN 0.574 nan 8.270 nan 0.000 0.474 274 N N -1.457 117.245 118.700 0.003 0.000 2.282 274 N HA -0.090 4.650 4.740 0.000 0.000 0.185 274 N C -0.023 175.659 175.510 0.287 0.000 1.099 274 N CA 0.240 53.357 53.050 0.111 0.000 0.878 274 N CB -0.067 38.485 38.487 0.108 0.000 0.993 274 N HN 0.217 nan 8.380 nan 0.000 0.481 275 Y N 0.284 120.604 120.300 0.034 0.000 2.326 275 Y HA 0.334 4.884 4.550 0.000 0.000 0.324 275 Y C 0.499 176.427 175.900 0.046 0.000 1.291 275 Y CA -1.281 56.860 58.100 0.069 0.000 1.348 275 Y CB 1.506 40.049 38.460 0.138 0.000 1.294 275 Y HN -0.288 nan 8.280 nan 0.000 0.525 276 V N 3.350 123.355 119.914 0.151 0.000 2.461 276 V HA 0.073 4.193 4.120 0.000 0.000 0.275 276 V C -0.315 175.853 176.094 0.123 0.000 1.047 276 V CA -0.471 61.885 62.300 0.092 0.000 0.955 276 V CB 1.106 32.952 31.823 0.038 0.000 0.988 276 V HN 0.379 nan 8.190 nan 0.000 0.471 277 V N 5.449 125.431 119.914 0.114 0.000 2.333 277 V HA 0.300 4.420 4.120 0.000 0.000 0.274 277 V C 0.567 176.761 176.094 0.165 0.000 1.028 277 V CA -0.520 61.879 62.300 0.164 0.000 0.851 277 V CB 1.582 33.483 31.823 0.131 0.000 1.000 277 V HN 1.028 nan 8.190 nan 0.000 0.456 278 T N 0.238 114.900 114.554 0.179 0.000 2.897 278 T HA 0.192 4.542 4.350 0.000 0.000 0.294 278 T C 0.810 175.615 174.700 0.176 0.000 1.004 278 T CA -0.672 61.517 62.100 0.148 0.000 1.106 278 T CB 1.156 70.094 68.868 0.116 0.000 0.949 278 T HN 0.530 nan 8.240 nan 0.000 0.520 279 D N 0.130 120.612 120.400 0.136 0.000 2.239 279 D HA -0.201 4.439 4.640 0.000 0.000 0.202 279 D C 1.654 178.015 176.300 0.102 0.000 0.993 279 D CA 1.244 55.310 54.000 0.110 0.000 0.874 279 D CB -0.384 40.463 40.800 0.079 0.000 0.922 279 D HN 0.805 nan 8.370 nan 0.000 0.464 280 H N 0.313 119.396 119.070 0.021 0.000 2.289 280 H HA -0.121 4.435 4.556 0.000 0.000 0.296 280 H C 1.132 176.422 175.328 -0.062 0.000 1.091 280 H CA 2.226 58.268 56.048 -0.011 0.000 1.274 280 H CB 0.015 29.778 29.762 0.002 0.000 1.364 280 H HN 0.264 nan 8.280 nan 0.000 0.490 281 G N 0.207 109.131 108.800 0.207 0.000 2.245 281 G HA2 -0.108 3.852 3.960 0.000 0.000 0.116 281 G HA3 -0.108 3.852 3.960 0.000 0.000 0.116 281 G C -0.466 174.501 174.900 0.112 0.000 1.054 281 G CA 0.407 45.472 45.100 -0.058 0.000 0.728 281 G HN 0.787 nan 8.290 nan 0.000 0.483 282 S N -1.333 114.523 115.700 0.261 0.000 2.549 282 S HA 0.737 5.207 4.470 0.000 0.000 0.280 282 S C 0.015 174.785 174.600 0.285 0.000 1.109 282 S CA -0.593 57.750 58.200 0.239 0.000 0.905 282 S CB 2.089 65.323 63.200 0.057 0.000 1.081 282 S HN 0.960 nan 8.310 nan 0.000 0.477 283 c N 3.121 121.919 118.600 0.330 0.000 2.347 283 c HA 0.814 5.384 4.570 0.000 0.000 0.353 283 c C 0.752 174.975 174.090 0.222 0.000 1.273 283 c CA -0.608 55.935 56.329 0.358 0.000 1.861 283 c CB -0.703 42.167 42.510 0.599 0.000 2.420 283 c HN 0.863 nan 8.230 nan 0.000 0.542 284 V N 1.984 121.944 119.914 0.078 0.000 3.126 284 V HA 0.645 4.765 4.120 0.000 0.000 0.314 284 V C 0.263 176.168 176.094 -0.315 0.000 1.138 284 V CA -0.971 61.272 62.300 -0.096 0.000 1.034 284 V CB 1.687 33.481 31.823 -0.049 0.000 1.075 284 V HN 0.807 nan 8.190 nan 0.000 0.442 285 R N 0.731 121.018 120.500 -0.355 0.000 2.362 285 R HA 0.737 5.077 4.340 0.000 0.000 0.227 285 R C 0.208 176.405 176.300 -0.171 0.000 0.905 285 R CA 0.739 56.600 56.100 -0.398 0.000 1.067 285 R CB 1.011 31.080 30.300 -0.384 0.000 1.078 285 R HN 1.054 nan 8.270 nan 0.000 0.516 286 A N -0.055 122.701 122.820 -0.106 0.000 2.582 286 A HA 0.366 4.686 4.320 0.000 0.000 0.297 286 A C -1.012 176.561 177.584 -0.020 0.000 1.059 286 A CA -0.836 51.174 52.037 -0.045 0.000 0.705 286 A CB 0.757 19.735 19.000 -0.036 0.000 1.279 286 A HN 0.145 nan 8.150 nan 0.000 0.404 287 c N 1.323 119.928 118.600 0.008 0.000 2.459 287 c HA 0.675 5.245 4.570 0.000 0.000 0.374 287 c C 1.713 175.815 174.090 0.021 0.000 1.241 287 c CA 0.643 56.986 56.329 0.023 0.000 2.352 287 c CB 0.611 43.150 42.510 0.049 0.000 2.490 287 c HN 1.370 nan 8.230 nan 0.000 0.583 288 G N 1.380 110.192 108.800 0.019 0.000 2.905 288 G HA2 0.266 4.226 3.960 0.000 0.000 0.233 288 G HA3 0.266 4.226 3.960 0.000 0.000 0.233 288 G C 0.995 175.903 174.900 0.013 0.000 1.243 288 G CA 0.348 45.455 45.100 0.012 0.000 0.856 288 G HN 1.205 nan 8.290 nan 0.000 0.594 289 A N -0.129 122.692 122.820 0.001 0.000 2.121 289 A HA 0.053 4.373 4.320 0.000 0.000 0.218 289 A C 1.480 179.063 177.584 -0.002 0.000 1.154 289 A CA 1.636 53.671 52.037 -0.004 0.000 0.679 289 A CB -0.061 18.930 19.000 -0.015 0.000 0.795 289 A HN 0.728 nan 8.150 nan 0.000 0.458 290 D N -0.998 119.405 120.400 0.004 0.000 3.035 290 D HA 0.330 4.970 4.640 0.000 0.000 0.290 290 D C -0.110 176.202 176.300 0.020 0.000 1.360 290 D CA 0.222 54.224 54.000 0.004 0.000 0.862 290 D CB 0.208 41.009 40.800 0.002 0.000 1.078 290 D HN 0.097 nan 8.370 nan 0.000 0.487 291 S N -0.904 114.816 115.700 0.035 0.000 2.752 291 S HA 0.420 4.890 4.470 0.000 0.000 0.284 291 S C -1.627 173.055 174.600 0.137 0.000 1.189 291 S CA -0.623 57.622 58.200 0.076 0.000 0.835 291 S CB 1.657 64.903 63.200 0.077 0.000 1.192 291 S HN 0.348 nan 8.310 nan 0.000 0.506 292 Y N 0.147 120.456 120.300 0.015 0.000 3.114 292 Y HA 0.616 5.166 4.550 0.000 0.000 0.325 292 Y C -0.267 175.645 175.900 0.021 0.000 1.397 292 Y CA -0.694 57.416 58.100 0.017 0.000 1.008 292 Y CB 1.325 39.795 38.460 0.018 0.000 1.338 292 Y HN 0.677 nan 8.280 nan 0.000 0.730 293 E N 1.679 121.843 120.200 -0.060 0.000 3.914 293 E HA 0.073 4.423 4.350 0.000 0.000 0.241 293 E C -1.416 174.973 176.600 -0.353 0.000 1.127 293 E CA -0.182 56.133 56.400 -0.142 0.000 1.369 293 E CB 0.798 30.471 29.700 -0.045 0.000 1.231 293 E HN 0.408 nan 8.360 nan 0.000 0.396 294 M N 2.676 122.024 119.600 -0.420 0.000 3.042 294 M HA 0.079 4.559 4.480 0.000 0.000 0.283 294 M C -0.131 176.073 176.300 -0.161 0.000 1.473 294 M CA -0.078 55.000 55.300 -0.369 0.000 1.583 294 M CB -0.549 31.890 32.600 -0.269 0.000 1.221 294 M HN 0.055 nan 8.290 nan 0.000 0.518 295 E N 1.099 121.221 120.200 -0.131 0.000 2.502 295 E HA 0.028 4.378 4.350 0.000 0.000 0.261 295 E C 0.010 176.582 176.600 -0.047 0.000 0.974 295 E CA 0.178 56.541 56.400 -0.063 0.000 0.936 295 E CB 0.625 30.298 29.700 -0.046 0.000 0.926 295 E HN 0.681 nan 8.360 nan 0.000 0.459 296 E N 1.682 121.868 120.200 -0.023 0.000 3.332 296 E HA 0.086 4.436 4.350 0.000 0.000 0.315 296 E C -0.182 176.414 176.600 -0.006 0.000 0.803 296 E CA -0.034 56.359 56.400 -0.012 0.000 1.261 296 E CB 0.040 29.739 29.700 -0.001 0.000 2.649 296 E HN 0.558 nan 8.360 nan 0.000 0.554 297 D N 0.679 121.080 120.400 0.001 0.000 2.892 297 D HA 0.176 4.816 4.640 0.000 0.000 0.229 297 D C 0.487 176.784 176.300 -0.005 0.000 1.124 297 D CA 1.072 55.072 54.000 0.001 0.000 1.060 297 D CB -0.474 40.330 40.800 0.007 0.000 1.182 297 D HN 0.591 nan 8.370 nan 0.000 0.439 298 G N -0.564 108.231 108.800 -0.007 0.000 2.284 298 G HA2 -0.303 3.657 3.960 0.000 0.000 0.261 298 G HA3 -0.303 3.657 3.960 0.000 0.000 0.261 298 G C 0.521 175.412 174.900 -0.014 0.000 0.997 298 G CA 0.488 45.582 45.100 -0.010 0.000 0.621 298 G HN 0.604 nan 8.290 nan 0.000 0.534 299 V N -1.718 118.188 119.914 -0.014 0.000 2.435 299 V HA 0.778 4.898 4.120 0.000 0.000 0.290 299 V C 0.609 176.701 176.094 -0.003 0.000 1.030 299 V CA -1.512 60.779 62.300 -0.015 0.000 0.881 299 V CB 1.439 33.247 31.823 -0.025 0.000 0.983 299 V HN 0.341 nan 8.190 nan 0.000 0.445 300 R N 3.787 124.290 120.500 0.005 0.000 2.489 300 R HA 0.458 4.798 4.340 0.000 0.000 0.287 300 R C -0.237 176.074 176.300 0.017 0.000 1.053 300 R CA 0.014 56.116 56.100 0.005 0.000 1.036 300 R CB 0.653 30.963 30.300 0.017 0.000 0.966 300 R HN 0.795 nan 8.270 nan 0.000 0.432 301 K N 1.095 121.497 120.400 0.003 0.000 2.318 301 K HA 0.577 4.897 4.320 0.000 0.000 0.265 301 K C -0.996 175.609 176.600 0.008 0.000 1.055 301 K CA -0.776 55.525 56.287 0.023 0.000 0.896 301 K CB 1.846 34.365 32.500 0.032 0.000 1.479 301 K HN 0.800 nan 8.250 nan 0.000 0.449 302 c N -1.180 117.440 118.600 0.033 0.000 3.311 302 c HA 0.648 5.218 4.570 0.000 0.000 0.325 302 c C -1.834 172.299 174.090 0.071 0.000 1.352 302 c CA -1.160 55.199 56.329 0.049 0.000 1.308 302 c CB 1.248 43.799 42.510 0.068 0.000 1.619 302 c HN 0.787 nan 8.230 nan 0.000 0.469 303 K N 0.784 121.245 120.400 0.102 0.000 2.427 303 K HA 0.496 4.816 4.320 0.000 0.000 0.252 303 K C -0.975 175.682 176.600 0.095 0.000 0.931 303 K CA -0.524 55.818 56.287 0.091 0.000 0.793 303 K CB 2.197 34.751 32.500 0.091 0.000 1.211 303 K HN 0.640 nan 8.250 nan 0.000 0.426 304 K N 1.460 121.899 120.400 0.064 0.000 2.448 304 K HA 0.026 4.346 4.320 0.000 0.000 0.278 304 K C 0.697 177.319 176.600 0.036 0.000 1.009 304 K CA -0.323 55.992 56.287 0.047 0.000 0.995 304 K CB 0.179 32.699 32.500 0.033 0.000 0.917 304 K HN 0.729 nan 8.250 nan 0.000 0.481 305 c N 0.557 119.167 118.600 0.017 0.000 2.370 305 c HA 0.380 4.950 4.570 0.000 0.000 0.371 305 c C 0.336 174.419 174.090 -0.010 0.000 2.631 305 c CA -0.626 55.698 56.329 -0.009 0.000 1.819 305 c CB 0.451 42.934 42.510 -0.045 0.000 2.131 305 c HN 0.803 nan 8.230 nan 0.000 0.400 306 E N 0.225 120.411 120.200 -0.022 0.000 2.042 306 E HA 0.498 4.848 4.350 0.000 0.000 0.260 306 E C 0.693 177.280 176.600 -0.021 0.000 0.975 306 E CA 1.104 57.493 56.400 -0.018 0.000 0.799 306 E CB 0.028 29.716 29.700 -0.020 0.000 1.131 306 E HN 1.539 nan 8.360 nan 0.000 0.423 307 G N 5.061 113.851 108.800 -0.017 0.000 2.566 307 G HA2 -0.290 3.670 3.960 0.000 0.000 0.280 307 G HA3 -0.290 3.670 3.960 0.000 0.000 0.280 307 G C -1.987 172.899 174.900 -0.024 0.000 1.225 307 G CA -0.402 44.687 45.100 -0.019 0.000 0.966 307 G HN 0.567 nan 8.290 nan 0.000 0.560 308 P HA 0.360 nan 4.420 nan 0.000 0.263 308 P C 0.287 177.563 177.300 -0.038 0.000 1.195 308 P CA 0.071 63.152 63.100 -0.032 0.000 0.762 308 P CB 0.306 31.985 31.700 -0.034 0.000 0.799 309 c N 3.308 121.884 118.600 -0.040 0.000 2.380 309 c HA 0.394 4.964 4.570 0.000 0.000 0.393 309 c C 0.888 174.941 174.090 -0.062 0.000 1.284 309 c CA -0.816 55.477 56.329 -0.060 0.000 2.033 309 c CB 0.202 42.676 42.510 -0.060 0.000 2.165 309 c HN 0.431 nan 8.230 nan 0.000 0.540 310 R N 2.148 122.593 120.500 -0.092 0.000 3.419 310 R HA 0.021 4.361 4.340 0.000 0.000 0.236 310 R C 0.272 176.554 176.300 -0.030 0.000 1.375 310 R CA 0.422 56.478 56.100 -0.073 0.000 0.977 310 R CB -1.128 29.105 30.300 -0.113 0.000 1.121 310 R HN 0.719 nan 8.270 nan 0.000 0.516 311 K N -0.688 119.699 120.400 -0.023 0.000 5.551 311 K HA -0.182 4.138 4.320 0.000 0.000 0.637 311 K C -0.677 175.928 176.600 0.009 0.000 1.964 311 K CA 1.049 57.331 56.287 -0.009 0.000 1.444 311 K CB -1.558 30.942 32.500 0.001 0.000 1.845 311 K HN 0.277 nan 8.250 nan 0.000 0.279 312 V N 0.370 120.285 119.914 0.002 0.000 2.380 312 V HA 0.317 4.437 4.120 0.000 0.000 0.268 312 V C 0.259 176.353 176.094 0.001 0.000 1.008 312 V CA -1.001 61.309 62.300 0.015 0.000 0.823 312 V CB 0.685 32.516 31.823 0.014 0.000 1.053 312 V HN 0.726 nan 8.190 nan 0.000 0.446 313 c N 3.234 121.838 118.600 0.008 0.000 2.601 313 c HA 0.273 4.844 4.570 0.000 0.000 0.409 313 c C 2.139 176.247 174.090 0.031 0.000 1.293 313 c CA 0.124 56.428 56.329 -0.041 0.000 2.101 313 c CB -0.290 42.153 42.510 -0.112 0.000 2.639 313 c HN 0.955 nan 8.230 nan 0.000 0.592 314 N N 0.785 119.507 118.700 0.036 0.000 2.080 314 N HA 0.121 4.861 4.740 0.000 0.000 0.189 314 N C 0.794 176.419 175.510 0.191 0.000 1.036 314 N CA 1.251 54.368 53.050 0.111 0.000 0.846 314 N CB -0.048 38.509 38.487 0.117 0.000 1.015 314 N HN 1.058 nan 8.380 nan 0.000 0.423 315 G N 0.952 109.949 108.800 0.328 0.000 3.190 315 G HA2 -0.149 3.811 3.960 0.000 0.000 0.686 315 G HA3 -0.149 3.811 3.960 0.000 0.000 0.686 315 G C -0.298 174.692 174.900 0.150 0.000 1.033 315 G CA -0.846 44.449 45.100 0.325 0.000 0.797 315 G HN 0.121 nan 8.290 nan 0.000 0.567 316 I N 0.889 121.429 120.570 -0.050 0.000 3.156 316 I HA 0.141 4.311 4.170 0.000 0.000 0.327 316 I C 1.924 177.917 176.117 -0.208 0.000 1.194 316 I CA 2.368 63.514 61.300 -0.256 0.000 1.473 316 I CB -0.687 37.060 38.000 -0.422 0.000 1.294 316 I HN 2.411 nan 8.210 nan 0.000 0.548 317 G N 4.908 113.638 108.800 -0.117 0.000 2.143 317 G HA2 -0.250 3.710 3.960 0.000 0.000 0.248 317 G HA3 -0.250 3.710 3.960 0.000 0.000 0.248 317 G C -0.051 174.854 174.900 0.009 0.000 0.991 317 G CA 0.322 45.373 45.100 -0.082 0.000 0.689 317 G HN 0.653 nan 8.290 nan 0.000 0.522 318 I N -1.118 119.502 120.570 0.083 0.000 2.802 318 I HA 0.543 4.713 4.170 0.000 0.000 0.298 318 I C 1.461 177.594 176.117 0.027 0.000 1.176 318 I CA 0.241 61.569 61.300 0.046 0.000 1.025 318 I CB 1.445 39.464 38.000 0.033 0.000 1.243 318 I HN 0.980 nan 8.210 nan 0.000 0.424 319 G N 5.479 114.262 108.800 -0.028 0.000 2.684 319 G HA2 -0.414 3.546 3.960 0.000 0.000 0.358 319 G HA3 -0.414 3.546 3.960 0.000 0.000 0.358 319 G C 0.680 175.488 174.900 -0.153 0.000 1.164 319 G CA 1.152 46.203 45.100 -0.082 0.000 0.935 319 G HN 0.908 nan 8.290 nan 0.000 0.574 320 E N 0.420 120.439 120.200 -0.301 0.000 2.533 320 E HA 0.202 4.552 4.350 0.000 0.000 0.203 320 E C 1.040 177.165 176.600 -0.793 0.000 1.101 320 E CA 1.119 57.188 56.400 -0.551 0.000 0.894 320 E CB -0.148 29.113 29.700 -0.732 0.000 0.843 320 E HN 0.488 nan 8.360 nan 0.000 0.552 321 F N -0.384 119.526 119.950 -0.067 0.000 2.915 321 F HA 0.279 4.806 4.527 0.000 0.000 0.347 321 F C 1.417 177.181 175.800 -0.060 0.000 1.104 321 F CA -0.910 57.050 58.000 -0.067 0.000 1.126 321 F CB 0.523 39.488 39.000 -0.059 0.000 1.145 321 F HN -0.159 nan 8.300 nan 0.000 0.541 322 K N 1.058 121.504 120.400 0.076 0.000 2.304 322 K HA -0.198 4.122 4.320 0.000 0.000 0.204 322 K C 1.051 177.680 176.600 0.047 0.000 1.044 322 K CA 2.150 58.462 56.287 0.041 0.000 0.932 322 K CB -0.145 32.358 32.500 0.005 0.000 0.735 322 K HN 0.165 nan 8.250 nan 0.000 0.468 323 D N -0.825 119.610 120.400 0.059 0.000 2.388 323 D HA 0.016 4.656 4.640 0.000 0.000 0.208 323 D C -0.073 176.270 176.300 0.071 0.000 1.035 323 D CA 0.359 54.394 54.000 0.058 0.000 0.875 323 D CB 0.200 41.025 40.800 0.042 0.000 0.984 323 D HN 0.202 nan 8.370 nan 0.000 0.508 324 S N 1.151 116.906 115.700 0.091 0.000 2.565 324 S HA 0.302 4.772 4.470 0.000 0.000 0.276 324 S C 0.894 175.492 174.600 -0.005 0.000 1.326 324 S CA -0.622 57.613 58.200 0.059 0.000 1.045 324 S CB 1.362 64.609 63.200 0.077 0.000 0.918 324 S HN 0.170 nan 8.310 nan 0.000 0.505 325 L N -0.451 120.781 121.223 0.015 0.000 2.959 325 L HA 0.660 5.000 4.340 0.000 0.000 0.259 325 L C 0.153 177.052 176.870 0.048 0.000 1.185 325 L CA -0.136 54.720 54.840 0.027 0.000 0.998 325 L CB -0.052 42.070 42.059 0.104 0.000 1.337 325 L HN 0.644 nan 8.230 nan 0.000 0.555 326 S N -0.228 115.464 115.700 -0.012 0.000 2.579 326 S HA 0.418 4.888 4.470 0.000 0.000 0.290 326 S C -0.799 173.754 174.600 -0.080 0.000 1.123 326 S CA -0.681 57.524 58.200 0.008 0.000 0.894 326 S CB 0.872 64.116 63.200 0.074 0.000 1.095 326 S HN 0.239 nan 8.310 nan 0.000 0.450 327 I N 4.814 125.315 120.570 -0.116 0.000 2.741 327 I HA 0.134 4.304 4.170 0.000 0.000 0.288 327 I C 0.306 176.327 176.117 -0.161 0.000 1.192 327 I CA 1.043 62.224 61.300 -0.199 0.000 1.426 327 I CB -0.243 37.606 38.000 -0.252 0.000 1.367 327 I HN 0.847 nan 8.210 nan 0.000 0.563 328 N N 3.955 122.570 118.700 -0.141 0.000 3.020 328 N HA 0.471 5.211 4.740 0.000 0.000 0.248 328 N C 0.234 175.696 175.510 -0.080 0.000 1.480 328 N CA -0.361 52.608 53.050 -0.134 0.000 0.874 328 N CB 1.003 39.437 38.487 -0.089 0.000 1.433 328 N HN 0.368 nan 8.380 nan 0.000 0.530 329 A N 0.839 123.612 122.820 -0.078 0.000 1.863 329 A HA -0.239 4.081 4.320 0.000 0.000 0.218 329 A C 1.960 179.552 177.584 0.014 0.000 1.233 329 A CA 3.050 55.068 52.037 -0.031 0.000 0.655 329 A CB -1.998 16.984 19.000 -0.030 0.000 0.839 329 A HN 0.811 nan 8.150 nan 0.000 0.454 330 T N 0.034 114.598 114.554 0.017 0.000 2.634 330 T HA -0.232 4.119 4.350 0.000 0.000 0.256 330 T C 0.699 175.437 174.700 0.064 0.000 1.131 330 T CA 1.988 64.111 62.100 0.039 0.000 1.149 330 T CB -0.418 68.472 68.868 0.036 0.000 0.849 330 T HN 0.570 nan 8.240 nan 0.000 0.457 331 N N -0.193 118.541 118.700 0.058 0.000 2.651 331 N HA 0.312 5.052 4.740 0.000 0.000 0.277 331 N C 0.228 175.818 175.510 0.134 0.000 1.787 331 N CA -0.055 53.035 53.050 0.068 0.000 0.818 331 N CB 0.701 39.141 38.487 -0.078 0.000 1.316 331 N HN 0.364 nan 8.380 nan 0.000 0.503 332 I N 0.242 120.913 120.570 0.169 0.000 3.035 332 I HA 0.040 4.210 4.170 0.000 0.000 0.271 332 I C 1.475 177.798 176.117 0.343 0.000 1.190 332 I CA 0.552 61.987 61.300 0.224 0.000 1.472 332 I CB 0.390 38.421 38.000 0.051 0.000 1.116 332 I HN -0.011 nan 8.210 nan 0.000 0.443 333 K N 0.234 120.809 120.400 0.291 0.000 2.144 333 K HA -0.248 4.072 4.320 0.000 0.000 0.209 333 K C 1.167 177.905 176.600 0.229 0.000 1.047 333 K CA 1.732 58.160 56.287 0.235 0.000 0.927 333 K CB -0.612 32.008 32.500 0.201 0.000 0.716 333 K HN 0.464 nan 8.250 nan 0.000 0.454 334 H N -1.135 117.980 119.070 0.075 0.000 2.574 334 H HA 0.038 4.594 4.556 0.000 0.000 0.277 334 H C -0.086 175.044 175.328 -0.330 0.000 1.058 334 H CA 0.423 56.422 56.048 -0.082 0.000 1.171 334 H CB -0.470 29.279 29.762 -0.023 0.000 1.304 334 H HN 0.147 nan 8.280 nan 0.000 0.620 335 F N -0.739 119.292 119.950 0.135 0.000 2.815 335 F HA 0.213 4.740 4.527 0.000 0.000 0.323 335 F C 1.518 177.332 175.800 0.024 0.000 1.151 335 F CA -0.414 57.625 58.000 0.066 0.000 1.191 335 F CB 0.643 39.658 39.000 0.026 0.000 1.069 335 F HN -0.134 nan 8.300 nan 0.000 0.514 336 K N 0.715 121.188 120.400 0.123 0.000 2.001 336 K HA -0.117 4.203 4.320 0.000 0.000 0.214 336 K C 0.444 177.075 176.600 0.051 0.000 1.050 336 K CA 1.429 57.755 56.287 0.066 0.000 0.934 336 K CB -0.240 32.271 32.500 0.018 0.000 0.718 336 K HN 0.170 nan 8.250 nan 0.000 0.443 337 N N -0.136 118.586 118.700 0.036 0.000 2.696 337 N HA 0.121 4.861 4.740 0.000 0.000 0.308 337 N C -1.557 173.977 175.510 0.041 0.000 1.915 337 N CA -0.198 52.870 53.050 0.030 0.000 0.906 337 N CB 0.299 38.791 38.487 0.008 0.000 1.284 337 N HN 0.048 nan 8.380 nan 0.000 0.488 338 c N -0.455 118.194 118.600 0.080 0.000 2.405 338 c HA 0.509 5.079 4.570 0.000 0.000 0.365 338 c C 1.803 175.946 174.090 0.089 0.000 1.233 338 c CA -0.547 55.839 56.329 0.096 0.000 2.230 338 c CB 0.858 43.475 42.510 0.179 0.000 2.443 338 c HN 0.621 nan 8.230 nan 0.000 0.556 339 T N -2.583 112.020 114.554 0.080 0.000 3.004 339 T HA 0.205 4.555 4.350 0.000 0.000 0.266 339 T C 0.253 175.008 174.700 0.093 0.000 0.986 339 T CA 0.107 62.253 62.100 0.077 0.000 0.902 339 T CB 0.144 69.050 68.868 0.063 0.000 1.118 339 T HN 0.716 nan 8.240 nan 0.000 0.522 340 S N 1.368 117.130 115.700 0.103 0.000 2.668 340 S HA 0.587 5.057 4.470 0.000 0.000 0.277 340 S C -1.418 173.258 174.600 0.127 0.000 1.170 340 S CA -0.889 57.376 58.200 0.108 0.000 0.994 340 S CB 0.654 63.912 63.200 0.096 0.000 1.051 340 S HN 0.235 nan 8.310 nan 0.000 0.484 341 I N 4.317 124.975 120.570 0.147 0.000 2.325 341 I HA 0.293 4.463 4.170 0.000 0.000 0.291 341 I C 1.128 177.315 176.117 0.117 0.000 1.019 341 I CA -0.182 61.230 61.300 0.185 0.000 1.302 341 I CB 1.082 39.208 38.000 0.209 0.000 1.401 341 I HN 0.752 nan 8.210 nan 0.000 0.485 342 S N 4.864 120.624 115.700 0.100 0.000 2.815 342 S HA 0.514 4.984 4.470 0.000 0.000 0.254 342 S C 0.478 175.100 174.600 0.037 0.000 1.197 342 S CA 0.135 58.368 58.200 0.056 0.000 1.216 342 S CB -0.679 62.545 63.200 0.039 0.000 0.871 342 S HN 0.984 nan 8.310 nan 0.000 0.473 343 G N 0.334 109.153 108.800 0.032 0.000 2.619 343 G HA2 0.297 4.257 3.960 0.000 0.000 0.146 343 G HA3 0.297 4.257 3.960 0.000 0.000 0.146 343 G C -1.900 172.941 174.900 -0.098 0.000 1.192 343 G CA -0.566 44.520 45.100 -0.024 0.000 1.063 343 G HN 0.404 nan 8.290 nan 0.000 0.538 344 D N -0.165 120.110 120.400 -0.208 0.000 2.449 344 D HA 0.639 5.279 4.640 0.000 0.000 0.250 344 D C -0.696 175.509 176.300 -0.158 0.000 1.050 344 D CA -0.281 53.472 54.000 -0.410 0.000 1.024 344 D CB 2.390 42.554 40.800 -1.060 0.000 1.218 344 D HN 0.190 nan 8.370 nan 0.000 0.566 345 L N 1.320 122.512 121.223 -0.051 0.000 2.457 345 L HA 0.173 4.513 4.340 0.000 0.000 0.266 345 L C -1.303 175.725 176.870 0.263 0.000 0.979 345 L CA -0.631 54.249 54.840 0.067 0.000 0.857 345 L CB 1.151 43.221 42.059 0.019 0.000 1.213 345 L HN 0.232 nan 8.230 nan 0.000 0.418 346 H N 4.764 123.816 119.070 -0.029 0.000 2.685 346 H HA 0.407 4.963 4.556 0.000 0.000 0.286 346 H C -0.162 175.203 175.328 0.062 0.000 1.102 346 H CA -0.433 55.649 56.048 0.056 0.000 1.254 346 H CB 0.781 30.579 29.762 0.061 0.000 1.397 346 H HN 0.368 nan 8.280 nan 0.000 0.473 347 I N 5.039 125.743 120.570 0.223 0.000 2.287 347 I HA 0.084 4.254 4.170 0.000 0.000 0.290 347 I C -0.609 175.687 176.117 0.298 0.000 1.069 347 I CA -0.439 61.033 61.300 0.287 0.000 1.237 347 I CB 0.260 38.517 38.000 0.429 0.000 1.418 347 I HN 0.213 nan 8.210 nan 0.000 0.481 348 L N 8.889 130.278 121.223 0.277 0.000 2.332 348 L HA 0.510 4.850 4.340 0.000 0.000 0.269 348 L C -1.520 175.541 176.870 0.319 0.000 1.016 348 L CA -1.875 53.111 54.840 0.243 0.000 0.809 348 L CB 0.699 42.865 42.059 0.178 0.000 1.280 348 L HN 0.148 nan 8.230 nan 0.000 0.447 349 P HA -0.168 nan 4.420 nan 0.000 0.214 349 P C 1.812 179.261 177.300 0.248 0.000 1.163 349 P CA 1.014 64.242 63.100 0.213 0.000 0.889 349 P CB 0.229 31.997 31.700 0.113 0.000 0.790 350 V N -0.249 119.769 119.914 0.173 0.000 2.546 350 V HA -0.303 3.817 4.120 0.000 0.000 0.254 350 V C 2.063 178.236 176.094 0.131 0.000 1.076 350 V CA 2.329 64.710 62.300 0.136 0.000 1.087 350 V CB -1.430 30.456 31.823 0.106 0.000 0.674 350 V HN 0.065 nan 8.190 nan 0.000 0.470 351 A N -0.243 122.664 122.820 0.146 0.000 1.865 351 A HA -0.183 4.137 4.320 0.000 0.000 0.217 351 A C 1.925 179.477 177.584 -0.054 0.000 1.191 351 A CA 2.270 54.311 52.037 0.008 0.000 0.623 351 A CB -0.930 18.027 19.000 -0.072 0.000 0.826 351 A HN 0.602 nan 8.150 nan 0.000 0.444 352 F N -0.800 119.173 119.950 0.037 0.000 2.502 352 F HA 0.006 4.533 4.527 0.000 0.000 0.298 352 F C 2.259 178.073 175.800 0.024 0.000 1.111 352 F CA 0.895 58.910 58.000 0.025 0.000 1.445 352 F CB 0.071 39.088 39.000 0.029 0.000 1.081 352 F HN 0.057 nan 8.300 nan 0.000 0.558 353 R N 0.012 120.625 120.500 0.189 0.000 2.404 353 R HA 0.322 4.662 4.340 0.000 0.000 0.237 353 R C 0.516 176.864 176.300 0.079 0.000 0.907 353 R CA 0.445 56.617 56.100 0.120 0.000 1.063 353 R CB -0.277 30.089 30.300 0.109 0.000 1.134 353 R HN 0.165 nan 8.270 nan 0.000 0.529 354 G N 2.257 111.097 108.800 0.066 0.000 3.129 354 G HA2 -0.241 3.719 3.960 0.000 0.000 0.686 354 G HA3 -0.241 3.719 3.960 0.000 0.000 0.686 354 G C -1.122 173.811 174.900 0.056 0.000 0.989 354 G CA -0.307 44.821 45.100 0.048 0.000 0.810 354 G HN 0.205 nan 8.290 nan 0.000 0.539 355 D N 1.108 121.542 120.400 0.056 0.000 2.347 355 D HA 0.508 5.148 4.640 0.000 0.000 0.235 355 D C 1.711 178.033 176.300 0.037 0.000 1.149 355 D CA 0.343 54.385 54.000 0.070 0.000 0.850 355 D CB 0.700 41.561 40.800 0.101 0.000 1.061 355 D HN 0.661 nan 8.370 nan 0.000 0.487 356 S N 2.836 118.556 115.700 0.034 0.000 2.603 356 S HA -0.086 4.384 4.470 0.000 0.000 0.229 356 S C 1.434 175.960 174.600 -0.124 0.000 0.972 356 S CA -0.202 57.980 58.200 -0.031 0.000 0.935 356 S CB -0.355 62.853 63.200 0.015 0.000 0.769 356 S HN 0.533 nan 8.310 nan 0.000 0.536 357 F N 3.187 123.022 119.950 -0.191 0.000 2.530 357 F HA 0.159 4.686 4.527 0.000 0.000 0.292 357 F C 2.141 177.794 175.800 -0.245 0.000 1.109 357 F CA 1.232 59.112 58.000 -0.201 0.000 1.450 357 F CB -0.119 38.833 39.000 -0.080 0.000 1.114 357 F HN 0.345 nan 8.300 nan 0.000 0.560 358 T N -3.373 111.064 114.554 -0.195 0.000 3.069 358 T HA 0.149 4.499 4.350 0.000 0.000 0.252 358 T C -0.136 174.530 174.700 -0.057 0.000 1.053 358 T CA 0.155 62.157 62.100 -0.163 0.000 0.964 358 T CB -0.578 68.295 68.868 0.008 0.000 1.005 358 T HN 0.351 nan 8.240 nan 0.000 0.532 359 H N 2.088 121.143 119.070 -0.025 0.000 2.841 359 H HA -0.118 4.438 4.556 0.000 0.000 0.334 359 H C -0.266 175.062 175.328 -0.001 0.000 1.119 359 H CA 1.221 57.261 56.048 -0.015 0.000 1.109 359 H CB -2.119 27.620 29.762 -0.038 0.000 1.614 359 H HN 0.790 nan 8.280 nan 0.000 0.397 360 T N -0.620 113.981 114.554 0.079 0.000 2.991 360 T HA 0.533 4.883 4.350 0.000 0.000 0.303 360 T C -2.977 171.747 174.700 0.041 0.000 1.015 360 T CA -1.902 60.232 62.100 0.056 0.000 1.007 360 T CB 3.460 72.351 68.868 0.039 0.000 1.034 360 T HN -0.087 nan 8.240 nan 0.000 0.446 361 P HA 0.359 nan 4.420 nan 0.000 0.271 361 P C -2.574 174.728 177.300 0.004 0.000 1.218 361 P CA -1.166 61.948 63.100 0.022 0.000 0.780 361 P CB -0.364 31.347 31.700 0.018 0.000 0.901 362 P HA -0.003 nan 4.420 nan 0.000 0.264 362 P C -0.432 176.838 177.300 -0.050 0.000 1.193 362 P CA -0.045 63.054 63.100 -0.002 0.000 0.763 362 P CB 0.205 31.924 31.700 0.030 0.000 0.810 363 L N 3.578 124.719 121.223 -0.137 0.000 2.499 363 L HA 0.082 4.422 4.340 0.000 0.000 0.273 363 L C 0.169 176.937 176.870 -0.170 0.000 1.195 363 L CA 0.180 54.883 54.840 -0.227 0.000 0.882 363 L CB -0.321 41.445 42.059 -0.489 0.000 1.133 363 L HN 0.262 nan 8.230 nan 0.000 0.483 364 D N 6.770 127.098 120.400 -0.119 0.000 2.344 364 D HA 0.215 4.855 4.640 0.000 0.000 0.253 364 D C -1.712 174.542 176.300 -0.078 0.000 1.255 364 D CA -1.678 52.282 54.000 -0.066 0.000 0.894 364 D CB 1.201 41.974 40.800 -0.045 0.000 1.067 364 D HN 0.411 nan 8.370 nan 0.000 0.492 365 P HA -0.278 nan 4.420 nan 0.000 0.222 365 P C 0.996 178.272 177.300 -0.040 0.000 1.157 365 P CA 1.671 64.775 63.100 0.006 0.000 0.905 365 P CB 0.125 31.848 31.700 0.039 0.000 0.792 366 Q N -1.032 118.748 119.800 -0.033 0.000 2.248 366 Q HA -0.207 4.133 4.340 0.000 0.000 0.208 366 Q C 1.971 177.945 176.000 -0.042 0.000 0.984 366 Q CA 1.036 56.823 55.803 -0.028 0.000 0.875 366 Q CB -0.461 28.263 28.738 -0.023 0.000 0.910 366 Q HN 0.384 nan 8.270 nan 0.000 0.433 367 E N 0.626 120.786 120.200 -0.067 0.000 2.204 367 E HA -0.128 4.222 4.350 0.000 0.000 0.194 367 E C 1.914 178.445 176.600 -0.115 0.000 0.989 367 E CA 0.698 57.051 56.400 -0.079 0.000 0.824 367 E CB -0.084 29.565 29.700 -0.087 0.000 0.756 367 E HN 0.466 nan 8.360 nan 0.000 0.477 368 L N 0.896 122.023 121.223 -0.160 0.000 2.353 368 L HA -0.180 4.160 4.340 0.000 0.000 0.220 368 L C 1.529 178.241 176.870 -0.264 0.000 1.133 368 L CA 0.812 55.500 54.840 -0.252 0.000 0.798 368 L CB -0.432 41.401 42.059 -0.375 0.000 0.922 368 L HN -0.043 nan 8.230 nan 0.000 0.445 369 D N 0.443 120.760 120.400 -0.138 0.000 2.218 369 D HA -0.157 4.483 4.640 0.000 0.000 0.204 369 D C 2.208 178.447 176.300 -0.102 0.000 0.976 369 D CA 0.924 54.872 54.000 -0.088 0.000 0.853 369 D CB -0.050 40.744 40.800 -0.010 0.000 0.939 369 D HN 0.279 nan 8.370 nan 0.000 0.481 370 I N 0.342 120.856 120.570 -0.093 0.000 2.113 370 I HA -0.310 3.860 4.170 0.000 0.000 0.242 370 I C 2.020 178.093 176.117 -0.074 0.000 1.064 370 I CA 1.080 62.346 61.300 -0.056 0.000 1.320 370 I CB -0.318 37.668 38.000 -0.023 0.000 1.028 370 I HN 0.071 nan 8.210 nan 0.000 0.406 371 L N 0.426 121.553 121.223 -0.161 0.000 2.353 371 L HA -0.198 4.142 4.340 0.000 0.000 0.220 371 L C 2.234 178.983 176.870 -0.203 0.000 1.133 371 L CA 0.859 55.572 54.840 -0.211 0.000 0.798 371 L CB -0.642 41.152 42.059 -0.442 0.000 0.922 371 L HN 0.207 nan 8.230 nan 0.000 0.445 372 K N 0.334 120.624 120.400 -0.184 0.000 2.589 372 K HA -0.166 4.154 4.320 0.000 0.000 0.195 372 K C 1.463 178.032 176.600 -0.051 0.000 1.042 372 K CA 1.472 57.687 56.287 -0.120 0.000 0.940 372 K CB -0.066 32.392 32.500 -0.069 0.000 0.776 372 K HN 0.470 nan 8.250 nan 0.000 0.487 373 T N -3.526 111.008 114.554 -0.034 0.000 3.054 373 T HA 0.181 4.531 4.350 0.000 0.000 0.255 373 T C 0.351 175.069 174.700 0.031 0.000 1.035 373 T CA -0.550 61.553 62.100 0.005 0.000 0.941 373 T CB 0.296 69.174 68.868 0.015 0.000 1.026 373 T HN -0.187 nan 8.240 nan 0.000 0.533 374 V N 2.379 122.314 119.914 0.035 0.000 2.508 374 V HA 0.326 4.446 4.120 0.000 0.000 0.281 374 V C 1.193 177.338 176.094 0.085 0.000 1.041 374 V CA -0.134 62.216 62.300 0.084 0.000 1.016 374 V CB 1.141 33.041 31.823 0.129 0.000 0.984 374 V HN 0.222 nan 8.190 nan 0.000 0.478 375 K N 2.355 122.805 120.400 0.083 0.000 2.335 375 K HA 0.181 4.501 4.320 0.000 0.000 0.195 375 K C 0.420 177.064 176.600 0.073 0.000 1.058 375 K CA 0.467 56.795 56.287 0.069 0.000 0.988 375 K CB 0.508 33.046 32.500 0.063 0.000 0.880 375 K HN 0.955 nan 8.250 nan 0.000 0.513 376 E N -0.635 119.618 120.200 0.087 0.000 2.375 376 E HA 0.322 4.672 4.350 0.000 0.000 0.280 376 E C -1.140 175.514 176.600 0.090 0.000 0.972 376 E CA -0.659 55.790 56.400 0.082 0.000 0.782 376 E CB 1.401 31.145 29.700 0.073 0.000 1.229 376 E HN -0.110 nan 8.360 nan 0.000 0.439 377 I N 3.092 123.709 120.570 0.079 0.000 2.437 377 I HA 0.138 4.308 4.170 0.000 0.000 0.279 377 I C 1.260 177.416 176.117 0.065 0.000 1.028 377 I CA -0.713 60.631 61.300 0.073 0.000 1.142 377 I CB 1.689 39.724 38.000 0.057 0.000 1.266 377 I HN 0.883 nan 8.210 nan 0.000 0.461 378 T N 1.195 115.786 114.554 0.060 0.000 2.996 378 T HA -0.058 4.292 4.350 0.000 0.000 0.271 378 T C 1.051 175.786 174.700 0.059 0.000 1.126 378 T CA 1.131 63.264 62.100 0.056 0.000 1.103 378 T CB 0.023 68.913 68.868 0.036 0.000 0.870 378 T HN 0.692 nan 8.240 nan 0.000 0.528 379 G N 1.066 109.890 108.800 0.040 0.000 3.414 379 G HA2 0.550 4.510 3.960 0.000 0.000 0.196 379 G HA3 0.550 4.510 3.960 0.000 0.000 0.196 379 G C -0.650 174.319 174.900 0.115 0.000 1.486 379 G CA -0.529 44.597 45.100 0.042 0.000 0.811 379 G HN 0.514 nan 8.290 nan 0.000 0.704 380 F N -0.493 119.485 119.950 0.047 0.000 2.546 380 F HA 0.802 5.330 4.527 0.000 0.000 0.320 380 F C -1.183 174.605 175.800 -0.020 0.000 1.076 380 F CA -2.384 55.621 58.000 0.009 0.000 0.928 380 F CB 1.889 40.885 39.000 -0.006 0.000 1.189 380 F HN 0.330 nan 8.300 nan 0.000 0.465 381 L N 5.696 127.110 121.223 0.318 0.000 2.295 381 L HA 0.639 4.979 4.340 0.000 0.000 0.281 381 L C -1.690 175.239 176.870 0.098 0.000 1.018 381 L CA -0.680 54.225 54.840 0.109 0.000 0.841 381 L CB 0.873 42.856 42.059 -0.126 0.000 1.218 381 L HN 0.830 nan 8.230 nan 0.000 0.424 382 L N 6.628 127.941 121.223 0.150 0.000 2.307 382 L HA 0.700 5.040 4.340 0.000 0.000 0.284 382 L C -1.106 175.736 176.870 -0.045 0.000 1.023 382 L CA -0.093 54.728 54.840 -0.031 0.000 0.810 382 L CB 1.342 43.331 42.059 -0.117 0.000 1.231 382 L HN 0.590 nan 8.230 nan 0.000 0.423 383 I N 5.369 125.885 120.570 -0.089 0.000 2.517 383 I HA 0.275 4.445 4.170 0.000 0.000 0.280 383 I C -0.071 176.021 176.117 -0.041 0.000 1.061 383 I CA -0.096 61.179 61.300 -0.043 0.000 1.091 383 I CB 1.708 39.617 38.000 -0.151 0.000 1.205 383 I HN 0.671 nan 8.210 nan 0.000 0.459 384 Q N 4.521 124.333 119.800 0.019 0.000 2.198 384 Q HA 0.562 4.902 4.340 0.000 0.000 0.209 384 Q C 0.201 176.226 176.000 0.041 0.000 0.848 384 Q CA -0.154 55.653 55.803 0.007 0.000 0.974 384 Q CB 1.449 30.192 28.738 0.008 0.000 1.115 384 Q HN 0.748 nan 8.270 nan 0.000 0.494 385 A N 0.452 123.325 122.820 0.088 0.000 2.557 385 A HA 0.765 5.085 4.320 0.000 0.000 0.292 385 A C -2.199 175.476 177.584 0.151 0.000 1.139 385 A CA -0.570 51.496 52.037 0.049 0.000 0.665 385 A CB 1.522 20.552 19.000 0.050 0.000 1.285 385 A HN 0.285 nan 8.150 nan 0.000 0.433 386 W N -0.353 120.635 121.300 -0.519 0.000 3.544 386 W HA 0.333 4.993 4.660 0.000 0.000 0.295 386 W C -3.221 172.949 176.519 -0.581 0.000 1.154 386 W CA -0.929 56.154 57.345 -0.436 0.000 1.122 386 W CB 0.387 29.795 29.460 -0.087 0.000 1.338 386 W HN 0.632 nan 8.180 nan 0.000 0.569 387 P HA -0.043 nan 4.420 nan 0.000 0.265 387 P C 0.647 177.862 177.300 -0.141 0.000 1.187 387 P CA 0.873 63.782 63.100 -0.319 0.000 0.766 387 P CB 0.701 32.258 31.700 -0.238 0.000 0.820 388 E N 1.899 122.045 120.200 -0.090 0.000 1.996 388 E HA -0.182 4.168 4.350 0.000 0.000 0.197 388 E C 0.467 177.062 176.600 -0.008 0.000 1.002 388 E CA 1.269 57.651 56.400 -0.030 0.000 0.840 388 E CB -0.505 29.183 29.700 -0.021 0.000 0.786 388 E HN 0.457 nan 8.360 nan 0.000 0.469 389 N N 1.236 119.925 118.700 -0.018 0.000 2.780 389 N HA -0.030 4.710 4.740 0.000 0.000 0.250 389 N C -0.833 174.660 175.510 -0.028 0.000 1.409 389 N CA 0.603 53.644 53.050 -0.015 0.000 0.965 389 N CB 0.036 38.512 38.487 -0.018 0.000 1.314 389 N HN 0.021 nan 8.380 nan 0.000 0.526 390 R N -0.777 119.716 120.500 -0.010 0.000 2.515 390 R HA 0.237 4.577 4.340 0.000 0.000 0.278 390 R C -0.554 175.810 176.300 0.106 0.000 1.107 390 R CA -0.428 55.663 56.100 -0.015 0.000 0.945 390 R CB 0.660 30.879 30.300 -0.135 0.000 1.219 390 R HN 0.131 nan 8.270 nan 0.000 0.434 391 T N -1.515 113.099 114.554 0.100 0.000 3.368 391 T HA 0.504 4.854 4.350 0.000 0.000 0.321 391 T C -0.552 174.245 174.700 0.161 0.000 1.830 391 T CA -0.565 61.619 62.100 0.140 0.000 1.494 391 T CB -0.241 68.679 68.868 0.088 0.000 1.045 391 T HN 0.505 nan 8.240 nan 0.000 0.729 392 D N 0.859 121.436 120.400 0.296 0.000 2.602 392 D HA 0.100 4.740 4.640 0.000 0.000 0.215 392 D C -0.706 175.952 176.300 0.596 0.000 1.148 392 D CA -0.543 53.632 54.000 0.292 0.000 0.764 392 D CB 0.914 41.830 40.800 0.193 0.000 2.364 392 D HN 0.317 nan 8.370 nan 0.000 0.484 393 L N 5.030 126.442 121.223 0.315 0.000 2.376 393 L HA 0.143 4.483 4.340 0.000 0.000 0.250 393 L C 1.783 178.967 176.870 0.523 0.000 1.335 393 L CA -0.342 54.665 54.840 0.278 0.000 1.214 393 L CB -0.493 41.464 42.059 -0.171 0.000 1.395 393 L HN 0.532 nan 8.230 nan 0.000 0.424 394 H N 1.350 120.738 119.070 0.530 0.000 2.270 394 H HA -0.138 4.418 4.556 0.000 0.000 0.299 394 H C 1.978 177.397 175.328 0.151 0.000 1.077 394 H CA 1.187 57.392 56.048 0.261 0.000 1.294 394 H CB -0.594 29.269 29.762 0.167 0.000 1.371 394 H HN 0.449 nan 8.280 nan 0.000 0.491 395 A N 0.919 123.421 122.820 -0.529 0.000 2.104 395 A HA -0.182 4.138 4.320 0.000 0.000 0.223 395 A C 1.187 178.409 177.584 -0.603 0.000 1.164 395 A CA 1.579 53.243 52.037 -0.621 0.000 0.659 395 A CB -1.348 17.131 19.000 -0.868 0.000 0.808 395 A HN 0.410 nan 8.150 nan 0.000 0.465 396 F N -0.683 119.283 119.950 0.027 0.000 2.923 396 F HA 0.263 4.790 4.527 0.000 0.000 0.314 396 F C 1.325 177.100 175.800 -0.041 0.000 1.196 396 F CA -0.296 57.695 58.000 -0.016 0.000 1.320 396 F CB 0.238 39.210 39.000 -0.046 0.000 0.953 396 F HN 0.214 nan 8.300 nan 0.000 0.505 397 E N 0.323 120.571 120.200 0.079 0.000 2.285 397 E HA -0.064 4.286 4.350 0.000 0.000 0.194 397 E C 1.049 177.647 176.600 -0.004 0.000 0.997 397 E CA 0.671 57.092 56.400 0.036 0.000 0.845 397 E CB -0.004 29.726 29.700 0.050 0.000 0.782 397 E HN 0.567 nan 8.360 nan 0.000 0.491 398 N N 0.417 119.124 118.700 0.012 0.000 2.203 398 N HA 0.108 4.848 4.740 0.000 0.000 0.207 398 N C -0.133 175.385 175.510 0.015 0.000 1.130 398 N CA -0.178 52.874 53.050 0.003 0.000 0.861 398 N CB 0.867 39.360 38.487 0.010 0.000 1.005 398 N HN 0.071 nan 8.380 nan 0.000 0.507 399 L N 1.803 123.048 121.223 0.036 0.000 2.462 399 L HA 0.036 4.376 4.340 0.000 0.000 0.272 399 L C 0.801 177.659 176.870 -0.020 0.000 1.166 399 L CA 0.480 55.350 54.840 0.049 0.000 0.880 399 L CB 0.557 42.674 42.059 0.098 0.000 1.142 399 L HN 0.177 nan 8.230 nan 0.000 0.473 400 E N 5.384 125.585 120.200 0.001 0.000 2.485 400 E HA 0.303 4.653 4.350 0.000 0.000 0.213 400 E C -0.449 176.157 176.600 0.011 0.000 0.923 400 E CA 0.090 56.483 56.400 -0.013 0.000 1.054 400 E CB 1.191 30.895 29.700 0.006 0.000 1.077 400 E HN 0.494 nan 8.360 nan 0.000 0.509 401 I N 1.609 122.199 120.570 0.032 0.000 2.722 401 I HA 0.326 4.496 4.170 0.000 0.000 0.292 401 I C -1.231 174.924 176.117 0.063 0.000 1.267 401 I CA -0.691 60.641 61.300 0.054 0.000 1.036 401 I CB 2.683 40.717 38.000 0.058 0.000 1.281 401 I HN -0.090 nan 8.210 nan 0.000 0.423 402 I N 5.816 126.434 120.570 0.080 0.000 2.437 402 I HA 0.354 4.524 4.170 0.000 0.000 0.279 402 I C 1.173 177.351 176.117 0.101 0.000 1.028 402 I CA -0.654 60.697 61.300 0.085 0.000 1.142 402 I CB 1.463 39.515 38.000 0.087 0.000 1.266 402 I HN 0.585 nan 8.210 nan 0.000 0.461 403 R N 3.867 124.425 120.500 0.096 0.000 2.115 403 R HA -0.018 4.322 4.340 0.000 0.000 0.230 403 R C 1.214 177.585 176.300 0.119 0.000 1.111 403 R CA 0.867 57.030 56.100 0.105 0.000 0.976 403 R CB -0.148 30.214 30.300 0.103 0.000 0.870 403 R HN 0.965 nan 8.270 nan 0.000 0.445 404 G N 2.017 110.893 108.800 0.127 0.000 2.359 404 G HA2 -0.287 3.673 3.960 0.000 0.000 0.298 404 G HA3 -0.287 3.673 3.960 0.000 0.000 0.298 404 G C 0.651 175.656 174.900 0.175 0.000 1.030 404 G CA 0.401 45.584 45.100 0.137 0.000 1.149 404 G HN 0.283 nan 8.290 nan 0.000 0.512 405 R N -0.752 119.876 120.500 0.213 0.000 2.210 405 R HA 0.105 4.445 4.340 0.000 0.000 0.203 405 R C 1.283 177.762 176.300 0.299 0.000 1.010 405 R CA 1.236 57.551 56.100 0.359 0.000 1.008 405 R CB 0.459 30.877 30.300 0.198 0.000 0.923 405 R HN 0.718 nan 8.270 nan 0.000 0.469 406 T N 0.288 114.970 114.554 0.213 0.000 2.952 406 T HA 0.499 4.849 4.350 0.000 0.000 0.305 406 T C -1.312 173.596 174.700 0.348 0.000 1.064 406 T CA -0.806 61.428 62.100 0.224 0.000 1.008 406 T CB 1.998 70.954 68.868 0.146 0.000 1.078 406 T HN -0.037 nan 8.240 nan 0.000 0.459 407 K N 2.301 122.895 120.400 0.324 0.000 2.433 407 K HA 0.597 4.917 4.320 0.000 0.000 0.252 407 K C -0.589 175.977 176.600 -0.057 0.000 1.015 407 K CA -1.225 55.193 56.287 0.218 0.000 0.860 407 K CB 1.142 33.656 32.500 0.024 0.000 1.359 407 K HN 0.356 nan 8.250 nan 0.000 0.452 408 Q N 1.804 121.211 119.800 -0.656 0.000 2.352 408 Q HA 0.027 4.367 4.340 0.000 0.000 0.260 408 Q C -0.242 175.591 176.000 -0.278 0.000 0.976 408 Q CA 0.741 56.044 55.803 -0.833 0.000 0.881 408 Q CB 0.257 28.353 28.738 -1.070 0.000 1.235 408 Q HN 0.664 nan 8.270 nan 0.000 0.419 409 H N 1.507 120.532 119.070 -0.074 0.000 2.932 409 H HA -0.271 4.286 4.556 0.000 0.000 0.290 409 H C 1.009 176.318 175.328 -0.033 0.000 1.108 409 H CA 1.291 57.326 56.048 -0.021 0.000 1.172 409 H CB -1.601 28.179 29.762 0.031 0.000 1.325 409 H HN 0.983 nan 8.280 nan 0.000 0.354 410 G N -0.325 108.493 108.800 0.031 0.000 2.162 410 G HA2 -0.395 3.565 3.960 0.000 0.000 0.260 410 G HA3 -0.395 3.565 3.960 0.000 0.000 0.260 410 G C 0.749 175.609 174.900 -0.067 0.000 0.976 410 G CA 1.133 46.235 45.100 0.003 0.000 0.655 410 G HN 0.604 nan 8.290 nan 0.000 0.533 411 Q N -1.617 118.113 119.800 -0.117 0.000 2.534 411 Q HA 0.373 4.713 4.340 0.000 0.000 0.252 411 Q C -0.019 175.650 176.000 -0.551 0.000 0.850 411 Q CA -0.117 55.460 55.803 -0.378 0.000 0.974 411 Q CB 0.636 29.024 28.738 -0.583 0.000 1.205 411 Q HN 0.402 nan 8.270 nan 0.000 0.593 412 F N 1.067 120.908 119.950 -0.182 0.000 2.408 412 F HA 0.217 4.744 4.527 0.000 0.000 0.344 412 F C 1.217 176.878 175.800 -0.232 0.000 1.112 412 F CA -0.337 57.535 58.000 -0.214 0.000 1.096 412 F CB 1.732 40.587 39.000 -0.242 0.000 1.129 412 F HN 0.022 nan 8.300 nan 0.000 0.486 413 S N 2.546 118.260 115.700 0.024 0.000 2.483 413 S HA 0.277 4.747 4.470 0.000 0.000 0.221 413 S C 0.075 174.727 174.600 0.086 0.000 1.030 413 S CA -0.106 58.143 58.200 0.082 0.000 0.925 413 S CB 0.306 63.549 63.200 0.073 0.000 0.795 413 S HN 0.569 nan 8.310 nan 0.000 0.511 414 L N 1.189 122.436 121.223 0.040 0.000 2.409 414 L HA 0.763 5.103 4.340 0.000 0.000 0.272 414 L C -1.814 175.025 176.870 -0.052 0.000 0.980 414 L CA -0.746 54.092 54.840 -0.003 0.000 0.826 414 L CB 1.972 44.038 42.059 0.012 0.000 1.268 414 L HN 0.215 nan 8.230 nan 0.000 0.407 415 A N 5.209 127.962 122.820 -0.112 0.000 2.651 415 A HA 0.588 4.909 4.320 0.000 0.000 0.290 415 A C -1.330 176.154 177.584 -0.166 0.000 1.185 415 A CA -0.349 51.585 52.037 -0.172 0.000 0.746 415 A CB 1.185 20.023 19.000 -0.269 0.000 1.213 415 A HN 0.352 nan 8.150 nan 0.000 0.429 416 V N 3.385 123.216 119.914 -0.140 0.000 2.277 416 V HA 0.523 4.643 4.120 0.000 0.000 0.269 416 V C 0.142 176.168 176.094 -0.115 0.000 1.036 416 V CA -0.460 61.758 62.300 -0.136 0.000 0.821 416 V CB 0.668 32.425 31.823 -0.109 0.000 1.052 416 V HN 1.075 nan 8.190 nan 0.000 0.462 417 V N 1.455 121.299 119.914 -0.117 0.000 2.656 417 V HA 0.816 4.936 4.120 0.000 0.000 0.307 417 V C 0.315 176.368 176.094 -0.068 0.000 1.051 417 V CA 0.020 62.262 62.300 -0.098 0.000 0.893 417 V CB 1.775 33.521 31.823 -0.128 0.000 0.999 417 V HN 0.868 nan 8.190 nan 0.000 0.426 418 S N 2.800 118.470 115.700 -0.049 0.000 3.315 418 S HA -0.132 4.338 4.470 0.000 0.000 0.283 418 S C 0.048 174.638 174.600 -0.017 0.000 1.279 418 S CA 1.015 59.197 58.200 -0.030 0.000 0.984 418 S CB -2.366 60.817 63.200 -0.028 0.000 1.184 418 S HN 0.904 nan 8.310 nan 0.000 0.653 419 L N 1.048 122.259 121.223 -0.021 0.000 2.454 419 L HA 0.457 4.797 4.340 0.000 0.000 0.256 419 L C 1.213 178.094 176.870 0.019 0.000 1.136 419 L CA -0.733 54.107 54.840 -0.001 0.000 0.804 419 L CB 0.207 42.246 42.059 -0.033 0.000 1.181 419 L HN 0.026 nan 8.230 nan 0.000 0.469 420 N N 0.791 119.518 118.700 0.046 0.000 2.236 420 N HA 0.172 4.912 4.740 0.000 0.000 0.196 420 N C 0.253 175.806 175.510 0.071 0.000 1.114 420 N CA -0.113 52.967 53.050 0.050 0.000 0.859 420 N CB 0.050 38.565 38.487 0.047 0.000 0.982 420 N HN 0.508 nan 8.380 nan 0.000 0.493 421 I N -1.236 119.384 120.570 0.084 0.000 2.932 421 I HA -0.067 4.103 4.170 0.000 0.000 0.295 421 I C 1.686 177.854 176.117 0.084 0.000 1.227 421 I CA 0.279 61.640 61.300 0.101 0.000 1.429 421 I CB 0.552 38.594 38.000 0.069 0.000 1.339 421 I HN -0.198 nan 8.210 nan 0.000 0.589 422 T N 3.083 117.693 114.554 0.093 0.000 2.942 422 T HA 0.018 4.368 4.350 0.000 0.000 0.265 422 T C 0.679 175.451 174.700 0.120 0.000 1.062 422 T CA 1.067 63.233 62.100 0.110 0.000 1.139 422 T CB -0.144 68.788 68.868 0.108 0.000 0.883 422 T HN 0.956 nan 8.240 nan 0.000 0.468 423 S N -1.465 114.266 115.700 0.052 0.000 2.625 423 S HA 0.546 5.016 4.470 0.000 0.000 0.271 423 S C 0.497 175.111 174.600 0.024 0.000 1.161 423 S CA -0.971 57.222 58.200 -0.011 0.000 0.820 423 S CB 0.958 63.984 63.200 -0.290 0.000 1.137 423 S HN 0.132 nan 8.310 nan 0.000 0.470 424 L N 0.852 122.113 121.223 0.064 0.000 1.971 424 L HA 0.330 4.671 4.340 0.000 0.000 0.208 424 L C 2.150 179.083 176.870 0.105 0.000 1.083 424 L CA 1.322 56.231 54.840 0.116 0.000 0.753 424 L CB -1.140 41.102 42.059 0.305 0.000 0.893 424 L HN 1.267 nan 8.230 nan 0.000 0.436 425 G N -0.630 108.267 108.800 0.162 0.000 2.141 425 G HA2 -0.227 3.733 3.960 0.000 0.000 0.231 425 G HA3 -0.227 3.733 3.960 0.000 0.000 0.231 425 G C 0.437 175.338 174.900 0.001 0.000 0.984 425 G CA 0.017 45.179 45.100 0.105 0.000 0.660 425 G HN 0.229 nan 8.290 nan 0.000 0.525 426 L N 1.236 122.372 121.223 -0.144 0.000 2.801 426 L HA 0.144 4.484 4.340 0.000 0.000 0.250 426 L C 2.386 178.698 176.870 -0.930 0.000 1.222 426 L CA 0.393 54.938 54.840 -0.493 0.000 1.054 426 L CB -0.397 41.271 42.059 -0.652 0.000 1.330 426 L HN 0.495 nan 8.230 nan 0.000 0.426 427 R N -1.675 118.494 120.500 -0.550 0.000 2.484 427 R HA -0.120 4.220 4.340 0.000 0.000 0.217 427 R C 0.888 176.986 176.300 -0.337 0.000 1.166 427 R CA 1.045 56.886 56.100 -0.431 0.000 1.126 427 R CB -0.465 29.816 30.300 -0.031 0.000 0.801 427 R HN 0.212 nan 8.270 nan 0.000 0.491 428 S N -0.255 115.211 115.700 -0.390 0.000 2.589 428 S HA 0.134 4.604 4.470 0.000 0.000 0.235 428 S C -0.017 174.450 174.600 -0.222 0.000 1.051 428 S CA -0.665 57.410 58.200 -0.207 0.000 0.978 428 S CB 0.312 63.443 63.200 -0.115 0.000 0.929 428 S HN 0.226 nan 8.310 nan 0.000 0.523 429 L N 3.124 124.104 121.223 -0.406 0.000 2.513 429 L HA 0.237 4.577 4.340 0.000 0.000 0.272 429 L C 0.600 177.400 176.870 -0.116 0.000 1.187 429 L CA 0.784 55.450 54.840 -0.291 0.000 0.895 429 L CB 0.726 42.490 42.059 -0.490 0.000 1.147 429 L HN -0.022 nan 8.230 nan 0.000 0.483 430 K N 2.952 123.346 120.400 -0.010 0.000 2.517 430 K HA 0.353 4.673 4.320 0.000 0.000 0.210 430 K C -0.539 176.110 176.600 0.081 0.000 1.166 430 K CA 0.024 56.340 56.287 0.049 0.000 1.030 430 K CB 0.278 32.797 32.500 0.032 0.000 0.974 430 K HN 0.658 nan 8.250 nan 0.000 0.585 431 E N 0.395 120.652 120.200 0.096 0.000 2.347 431 E HA 0.307 4.657 4.350 0.000 0.000 0.285 431 E C -1.260 175.442 176.600 0.168 0.000 0.925 431 E CA -0.374 56.106 56.400 0.132 0.000 0.779 431 E CB 1.171 30.930 29.700 0.098 0.000 1.233 431 E HN 0.153 nan 8.360 nan 0.000 0.414 432 I N 4.087 124.806 120.570 0.248 0.000 2.956 432 I HA 0.086 4.256 4.170 0.000 0.000 0.311 432 I C 1.056 177.310 176.117 0.229 0.000 1.436 432 I CA -0.152 61.308 61.300 0.266 0.000 0.872 432 I CB 0.768 39.004 38.000 0.395 0.000 2.099 432 I HN 0.483 nan 8.210 nan 0.000 0.624 433 S N 1.470 117.261 115.700 0.153 0.000 2.461 433 S HA -0.268 4.202 4.470 0.000 0.000 0.266 433 S C 0.679 175.299 174.600 0.033 0.000 1.138 433 S CA 2.018 60.276 58.200 0.097 0.000 1.146 433 S CB -0.165 63.086 63.200 0.084 0.000 1.042 433 S HN 0.775 nan 8.310 nan 0.000 0.448 434 D N -2.581 117.825 120.400 0.010 0.000 2.692 434 D HA 0.514 5.154 4.640 0.000 0.000 0.303 434 D C -0.316 175.928 176.300 -0.093 0.000 1.278 434 D CA 0.825 54.775 54.000 -0.083 0.000 0.852 434 D CB 1.072 41.836 40.800 -0.060 0.000 1.375 434 D HN 0.494 nan 8.370 nan 0.000 0.453 435 G N 0.715 109.418 108.800 -0.162 0.000 2.758 435 G HA2 0.011 3.971 3.960 0.000 0.000 0.686 435 G HA3 0.011 3.971 3.960 0.000 0.000 0.686 435 G C -1.128 173.624 174.900 -0.247 0.000 1.389 435 G CA -0.280 44.715 45.100 -0.174 0.000 0.845 435 G HN 0.516 nan 8.290 nan 0.000 0.572 436 D N -0.996 119.233 120.400 -0.286 0.000 2.268 436 D HA 0.576 5.216 4.640 0.000 0.000 0.249 436 D C 0.320 176.589 176.300 -0.052 0.000 1.008 436 D CA -0.292 53.558 54.000 -0.250 0.000 0.939 436 D CB 1.856 42.413 40.800 -0.404 0.000 1.170 436 D HN 0.426 nan 8.370 nan 0.000 0.468 437 V N 2.096 121.975 119.914 -0.058 0.000 2.394 437 V HA 0.396 4.516 4.120 0.000 0.000 0.282 437 V C 0.137 176.179 176.094 -0.088 0.000 1.031 437 V CA -0.715 61.505 62.300 -0.133 0.000 0.881 437 V CB 1.457 32.971 31.823 -0.515 0.000 0.982 437 V HN 0.406 nan 8.190 nan 0.000 0.451 438 I N 6.540 127.089 120.570 -0.036 0.000 2.447 438 I HA 0.595 4.765 4.170 0.000 0.000 0.287 438 I C -1.285 174.754 176.117 -0.131 0.000 1.023 438 I CA -0.566 60.686 61.300 -0.080 0.000 1.083 438 I CB 1.225 39.107 38.000 -0.196 0.000 1.245 438 I HN 0.563 nan 8.210 nan 0.000 0.434 439 I N 6.999 127.511 120.570 -0.097 0.000 2.476 439 I HA 0.435 4.605 4.170 0.000 0.000 0.281 439 I C -0.658 175.437 176.117 -0.036 0.000 1.040 439 I CA -0.007 61.262 61.300 -0.053 0.000 1.094 439 I CB 1.677 39.689 38.000 0.020 0.000 1.219 439 I HN 0.497 nan 8.210 nan 0.000 0.450 440 S N 2.371 118.039 115.700 -0.053 0.000 2.688 440 S HA 0.694 5.165 4.470 0.000 0.000 0.275 440 S C 0.634 175.212 174.600 -0.037 0.000 1.175 440 S CA -0.062 58.115 58.200 -0.039 0.000 0.818 440 S CB 1.760 64.928 63.200 -0.053 0.000 1.157 440 S HN 0.999 nan 8.310 nan 0.000 0.482 441 G N 1.618 110.403 108.800 -0.026 0.000 2.186 441 G HA2 -0.252 3.708 3.960 0.000 0.000 0.266 441 G HA3 -0.252 3.708 3.960 0.000 0.000 0.266 441 G C -0.276 174.617 174.900 -0.011 0.000 0.982 441 G CA 0.152 45.239 45.100 -0.021 0.000 0.670 441 G HN 0.604 nan 8.290 nan 0.000 0.533 442 N N 1.304 120.002 118.700 -0.004 0.000 2.968 442 N HA 0.177 4.917 4.740 0.000 0.000 0.271 442 N C 1.620 177.141 175.510 0.019 0.000 1.174 442 N CA 0.331 53.385 53.050 0.007 0.000 1.096 442 N CB 0.498 38.992 38.487 0.012 0.000 1.403 442 N HN 0.460 nan 8.380 nan 0.000 0.522 443 K N 1.505 121.914 120.400 0.015 0.000 2.017 443 K HA -0.262 4.058 4.320 0.000 0.000 0.229 443 K C 0.335 176.951 176.600 0.027 0.000 1.004 443 K CA 2.174 58.471 56.287 0.018 0.000 0.991 443 K CB -0.310 32.200 32.500 0.017 0.000 0.773 443 K HN 0.582 nan 8.250 nan 0.000 0.453 444 N N 0.736 119.458 118.700 0.037 0.000 3.040 444 N HA 0.260 5.000 4.740 0.000 0.000 0.305 444 N C -1.133 174.423 175.510 0.075 0.000 1.611 444 N CA -0.346 52.733 53.050 0.049 0.000 1.049 444 N CB 0.655 39.171 38.487 0.047 0.000 1.342 444 N HN 0.044 nan 8.380 nan 0.000 0.497 445 L N 0.431 121.702 121.223 0.080 0.000 2.342 445 L HA 0.632 4.972 4.340 0.000 0.000 0.276 445 L C -0.941 176.017 176.870 0.147 0.000 0.997 445 L CA -0.811 54.101 54.840 0.119 0.000 0.838 445 L CB 0.549 42.661 42.059 0.089 0.000 1.224 445 L HN 0.380 nan 8.230 nan 0.000 0.416 446 c N 2.648 121.403 118.600 0.258 0.000 2.604 446 c HA 0.602 5.172 4.570 0.000 0.000 0.416 446 c C 0.583 174.947 174.090 0.456 0.000 1.566 446 c CA -0.069 56.368 56.329 0.181 0.000 1.812 446 c CB 0.782 43.213 42.510 -0.131 0.000 2.028 446 c HN 0.969 nan 8.230 nan 0.000 0.489 447 Y N -1.584 118.701 120.300 -0.026 0.000 3.299 447 Y HA -0.355 4.195 4.550 0.000 0.000 0.448 447 Y C 2.026 177.856 175.900 -0.117 0.000 1.224 447 Y CA 1.315 59.371 58.100 -0.073 0.000 2.431 447 Y CB -2.399 36.018 38.460 -0.072 0.000 0.866 447 Y HN 0.714 nan 8.280 nan 0.000 0.499 448 A N 1.454 124.352 122.820 0.129 0.000 1.903 448 A HA -0.295 4.025 4.320 0.000 0.000 0.219 448 A C 1.721 179.348 177.584 0.072 0.000 1.191 448 A CA 2.361 54.452 52.037 0.089 0.000 0.638 448 A CB -1.030 18.072 19.000 0.169 0.000 0.823 448 A HN 0.796 nan 8.150 nan 0.000 0.451 449 N N -0.029 118.708 118.700 0.062 0.000 2.617 449 N HA -0.025 4.715 4.740 0.000 0.000 0.198 449 N C 0.504 176.006 175.510 -0.013 0.000 1.317 449 N CA 1.331 54.415 53.050 0.057 0.000 0.892 449 N CB -0.697 37.810 38.487 0.032 0.000 1.041 449 N HN 0.483 nan 8.380 nan 0.000 0.450 450 T N -4.265 110.224 114.554 -0.109 0.000 3.393 450 T HA 0.303 4.653 4.350 0.000 0.000 0.298 450 T C 0.674 175.145 174.700 -0.383 0.000 1.004 450 T CA -0.506 61.486 62.100 -0.181 0.000 0.956 450 T CB -0.331 68.457 68.868 -0.133 0.000 1.182 450 T HN -0.021 nan 8.240 nan 0.000 0.497 451 I N 2.130 122.329 120.570 -0.619 0.000 3.251 451 I HA 0.160 4.330 4.170 0.000 0.000 0.277 451 I C 1.355 176.948 176.117 -0.873 0.000 1.268 451 I CA 0.359 60.993 61.300 -1.110 0.000 1.449 451 I CB -1.644 35.010 38.000 -2.242 0.000 1.083 451 I HN 0.695 nan 8.210 nan 0.000 0.464 452 N N 0.830 119.223 118.700 -0.511 0.000 2.688 452 N HA -0.236 4.504 4.740 0.000 0.000 0.258 452 N C 0.440 175.760 175.510 -0.316 0.000 1.016 452 N CA 0.059 52.940 53.050 -0.282 0.000 0.747 452 N CB -0.645 37.709 38.487 -0.223 0.000 0.895 452 N HN 0.324 nan 8.380 nan 0.000 0.543 453 W N 0.519 121.639 121.300 -0.300 0.000 2.421 453 W HA -0.023 4.637 4.660 0.000 0.000 0.270 453 W C 2.109 178.139 176.519 -0.815 0.000 1.233 453 W CA 0.203 57.203 57.345 -0.576 0.000 1.226 453 W CB -0.123 28.956 29.460 -0.634 0.000 1.121 453 W HN 0.176 nan 8.180 nan 0.000 0.579 454 K N 1.643 121.935 120.400 -0.180 0.000 2.589 454 K HA -0.190 4.130 4.320 0.000 0.000 0.195 454 K C 1.696 178.285 176.600 -0.018 0.000 1.042 454 K CA 1.080 57.353 56.287 -0.022 0.000 0.940 454 K CB -0.184 32.360 32.500 0.073 0.000 0.776 454 K HN 0.238 nan 8.250 nan 0.000 0.487 455 K N -0.350 119.980 120.400 -0.117 0.000 2.424 455 K HA 0.002 4.322 4.320 0.000 0.000 0.200 455 K C 1.708 178.295 176.600 -0.022 0.000 1.279 455 K CA -0.008 56.257 56.287 -0.036 0.000 0.918 455 K CB -0.396 32.075 32.500 -0.048 0.000 1.287 455 K HN 0.045 nan 8.250 nan 0.000 0.502 456 L N 2.158 123.318 121.223 -0.105 0.000 2.349 456 L HA 0.111 4.451 4.340 0.000 0.000 0.220 456 L C 0.373 177.325 176.870 0.137 0.000 1.130 456 L CA 1.271 56.117 54.840 0.010 0.000 0.791 456 L CB -0.288 41.806 42.059 0.058 0.000 0.918 456 L HN 0.265 nan 8.230 nan 0.000 0.444 457 F N -3.600 116.445 119.950 0.158 0.000 2.613 457 F HA 0.720 5.247 4.527 0.000 0.000 0.310 457 F C 0.175 176.016 175.800 0.070 0.000 1.085 457 F CA -0.993 57.074 58.000 0.112 0.000 0.945 457 F CB 1.113 40.184 39.000 0.117 0.000 1.298 457 F HN -0.318 nan 8.300 nan 0.000 0.455 458 G N 1.244 110.228 108.800 0.306 0.000 3.418 458 G HA2 0.531 4.491 3.960 0.000 0.000 0.325 458 G HA3 0.531 4.491 3.960 0.000 0.000 0.325 458 G C -1.520 173.391 174.900 0.019 0.000 1.556 458 G CA -0.582 44.611 45.100 0.156 0.000 1.047 458 G HN 0.801 nan 8.290 nan 0.000 0.500 459 T N 0.413 114.931 114.554 -0.061 0.000 3.225 459 T HA 0.287 4.638 4.350 0.000 0.000 0.356 459 T C -0.021 174.591 174.700 -0.147 0.000 1.460 459 T CA -0.478 61.552 62.100 -0.116 0.000 1.126 459 T CB 1.337 70.114 68.868 -0.152 0.000 1.321 459 T HN 0.304 nan 8.240 nan 0.000 0.478 460 S N 1.750 117.383 115.700 -0.112 0.000 2.546 460 S HA 0.396 4.866 4.470 0.000 0.000 0.290 460 S C 1.477 175.993 174.600 -0.140 0.000 1.262 460 S CA 1.051 59.190 58.200 -0.103 0.000 1.083 460 S CB 0.292 63.442 63.200 -0.085 0.000 0.859 460 S HN 1.381 nan 8.310 nan 0.000 0.495 461 G N 2.826 111.542 108.800 -0.139 0.000 2.195 461 G HA2 -0.205 3.756 3.960 0.000 0.000 0.224 461 G HA3 -0.205 3.756 3.960 0.000 0.000 0.224 461 G C -0.131 174.632 174.900 -0.228 0.000 0.990 461 G CA -0.521 44.484 45.100 -0.159 0.000 0.639 461 G HN 0.647 nan 8.290 nan 0.000 0.514 462 Q N 1.377 120.970 119.800 -0.346 0.000 2.263 462 Q HA 0.340 4.680 4.340 0.000 0.000 0.270 462 Q C 0.408 176.213 176.000 -0.326 0.000 1.104 462 Q CA 0.335 55.809 55.803 -0.549 0.000 0.909 462 Q CB 0.641 28.616 28.738 -1.271 0.000 1.214 462 Q HN 0.219 nan 8.270 nan 0.000 0.400 463 K N 1.022 121.293 120.400 -0.215 0.000 2.419 463 K HA 0.436 4.756 4.320 0.000 0.000 0.246 463 K C 0.090 176.669 176.600 -0.035 0.000 1.037 463 K CA -0.465 55.776 56.287 -0.076 0.000 0.982 463 K CB 1.390 33.833 32.500 -0.096 0.000 1.283 463 K HN 0.439 nan 8.250 nan 0.000 0.500 464 T N 0.237 114.774 114.554 -0.029 0.000 3.233 464 T HA 0.106 4.456 4.350 0.000 0.000 0.324 464 T C -0.879 173.780 174.700 -0.069 0.000 0.992 464 T CA -0.565 61.467 62.100 -0.113 0.000 1.414 464 T CB -0.124 68.603 68.868 -0.234 0.000 0.935 464 T HN 0.475 nan 8.240 nan 0.000 0.544 465 K N 4.851 125.242 120.400 -0.015 0.000 2.121 465 K HA 0.230 4.550 4.320 0.000 0.000 0.235 465 K C 0.020 176.604 176.600 -0.027 0.000 1.200 465 K CA -0.363 55.927 56.287 0.006 0.000 1.115 465 K CB -0.655 31.884 32.500 0.064 0.000 1.474 465 K HN 0.625 nan 8.250 nan 0.000 0.295 466 I N 4.099 124.654 120.570 -0.025 0.000 2.316 466 I HA 0.294 4.464 4.170 0.000 0.000 0.286 466 I C -0.150 175.976 176.117 0.015 0.000 1.107 466 I CA -0.680 60.618 61.300 -0.004 0.000 1.219 466 I CB -0.080 37.948 38.000 0.047 0.000 1.455 466 I HN 0.301 nan 8.210 nan 0.000 0.498 467 I N 0.634 121.203 120.570 -0.002 0.000 3.436 467 I HA 0.667 4.837 4.170 0.000 0.000 0.300 467 I C 0.555 176.671 176.117 -0.002 0.000 1.131 467 I CA -1.156 60.145 61.300 0.001 0.000 1.001 467 I CB 1.956 39.953 38.000 -0.006 0.000 1.305 467 I HN 0.321 nan 8.210 nan 0.000 0.494 468 S N 2.237 117.936 115.700 -0.002 0.000 3.292 468 S HA -0.156 4.314 4.470 0.000 0.000 0.360 468 S C -0.120 174.480 174.600 0.001 0.000 0.930 468 S CA 0.708 58.906 58.200 -0.003 0.000 1.317 468 S CB -1.498 61.697 63.200 -0.010 0.000 0.920 468 S HN 0.903 nan 8.310 nan 0.000 0.540 469 N N 1.124 119.830 118.700 0.009 0.000 2.191 469 N HA 0.384 5.124 4.740 0.000 0.000 0.183 469 N C 1.280 176.800 175.510 0.016 0.000 1.474 469 N CA -0.229 52.831 53.050 0.017 0.000 1.043 469 N CB -0.192 38.314 38.487 0.031 0.000 1.332 469 N HN 0.390 nan 8.380 nan 0.000 0.321 470 R N 0.009 120.522 120.500 0.021 0.000 2.029 470 R HA 0.347 4.687 4.340 0.000 0.000 0.210 470 R C -0.140 176.161 176.300 0.002 0.000 1.272 470 R CA 1.361 57.470 56.100 0.015 0.000 0.998 470 R CB -0.734 29.578 30.300 0.020 0.000 0.823 470 R HN 0.642 nan 8.270 nan 0.000 0.481 471 G N -0.167 108.629 108.800 -0.007 0.000 2.046 471 G HA2 0.027 3.987 3.960 0.000 0.000 0.245 471 G HA3 0.027 3.987 3.960 0.000 0.000 0.245 471 G C -0.545 174.336 174.900 -0.033 0.000 1.723 471 G CA -0.137 44.953 45.100 -0.016 0.000 0.909 471 G HN 0.300 nan 8.290 nan 0.000 0.737 472 E N 1.346 121.525 120.200 -0.035 0.000 2.001 472 E HA -0.156 4.194 4.350 0.000 0.000 0.195 472 E C 2.255 178.821 176.600 -0.056 0.000 1.002 472 E CA 1.432 57.801 56.400 -0.053 0.000 0.819 472 E CB -0.061 29.612 29.700 -0.045 0.000 0.769 472 E HN 0.713 nan 8.360 nan 0.000 0.454 473 N N -0.545 118.128 118.700 -0.044 0.000 2.666 473 N HA -0.065 4.675 4.740 0.000 0.000 0.194 473 N C 0.699 176.186 175.510 -0.038 0.000 1.220 473 N CA 0.472 53.497 53.050 -0.042 0.000 0.928 473 N CB 0.221 38.688 38.487 -0.033 0.000 0.997 473 N HN -0.104 nan 8.380 nan 0.000 0.447 474 S N -1.115 114.562 115.700 -0.038 0.000 2.733 474 S HA 0.112 4.582 4.470 0.000 0.000 0.247 474 S C 0.863 175.439 174.600 -0.039 0.000 1.043 474 S CA -0.591 57.589 58.200 -0.032 0.000 1.066 474 S CB 0.622 63.808 63.200 -0.022 0.000 1.045 474 S HN 0.573 nan 8.310 nan 0.000 0.586 475 c N 2.479 121.044 118.600 -0.059 0.000 3.188 475 c HA 0.240 4.810 4.570 0.000 0.000 0.315 475 c C 2.367 176.397 174.090 -0.101 0.000 1.285 475 c CA 0.036 56.316 56.329 -0.080 0.000 1.729 475 c CB -0.590 41.853 42.510 -0.112 0.000 2.257 475 c HN 0.681 nan 8.230 nan 0.000 0.645 476 K N 1.285 121.630 120.400 -0.092 0.000 2.209 476 K HA 0.005 4.325 4.320 0.000 0.000 0.204 476 K C 1.851 178.412 176.600 -0.064 0.000 1.048 476 K CA 1.698 57.931 56.287 -0.089 0.000 0.940 476 K CB -0.341 32.111 32.500 -0.079 0.000 0.729 476 K HN 0.375 nan 8.250 nan 0.000 0.451 477 A N 1.734 124.524 122.820 -0.051 0.000 1.898 477 A HA -0.070 4.250 4.320 0.000 0.000 0.216 477 A C 1.960 179.527 177.584 -0.029 0.000 1.181 477 A CA 1.714 53.730 52.037 -0.034 0.000 0.620 477 A CB -0.906 18.078 19.000 -0.027 0.000 0.819 477 A HN 0.394 nan 8.150 nan 0.000 0.442 478 T N -0.196 114.338 114.554 -0.032 0.000 3.284 478 T HA 0.334 4.684 4.350 0.000 0.000 0.252 478 T C 1.412 176.100 174.700 -0.020 0.000 1.144 478 T CA 0.874 62.963 62.100 -0.018 0.000 1.021 478 T CB -0.457 68.405 68.868 -0.010 0.000 0.984 478 T HN 1.297 nan 8.240 nan 0.000 0.545 479 G N 2.065 110.843 108.800 -0.037 0.000 2.216 479 G HA2 -0.325 3.635 3.960 0.000 0.000 0.269 479 G HA3 -0.325 3.635 3.960 0.000 0.000 0.269 479 G C 0.178 175.045 174.900 -0.055 0.000 0.981 479 G CA -0.013 45.067 45.100 -0.034 0.000 0.658 479 G HN 0.603 nan 8.290 nan 0.000 0.539 480 Q N 0.391 120.131 119.800 -0.100 0.000 2.489 480 Q HA 0.437 4.777 4.340 0.000 0.000 0.231 480 Q C 0.288 175.975 176.000 -0.522 0.000 1.273 480 Q CA 0.272 55.945 55.803 -0.216 0.000 0.898 480 Q CB 0.477 29.098 28.738 -0.195 0.000 1.545 480 Q HN 0.428 nan 8.270 nan 0.000 0.538 481 V N -0.404 119.315 119.914 -0.325 0.000 3.157 481 V HA 0.276 4.396 4.120 0.000 0.000 0.312 481 V C 0.220 176.315 176.094 0.002 0.000 1.502 481 V CA -0.526 61.610 62.300 -0.273 0.000 0.997 481 V CB 1.955 33.697 31.823 -0.134 0.000 1.053 481 V HN 0.832 nan 8.190 nan 0.000 0.482 482 c N -2.360 116.268 118.600 0.045 0.000 4.723 482 c HA 0.246 4.816 4.570 0.000 0.000 0.390 482 c C 0.627 174.751 174.090 0.057 0.000 1.782 482 c CA -0.009 56.370 56.329 0.084 0.000 1.895 482 c CB -1.043 41.538 42.510 0.119 0.000 2.881 482 c HN 0.946 nan 8.230 nan 0.000 0.600 483 H N 2.015 121.067 119.070 -0.030 0.000 3.342 483 H HA 0.489 5.045 4.556 0.000 0.000 0.237 483 H C 0.776 176.089 175.328 -0.025 0.000 1.044 483 H CA 1.986 58.013 56.048 -0.036 0.000 1.436 483 H CB 0.333 30.066 29.762 -0.049 0.000 1.569 483 H HN 0.861 nan 8.280 nan 0.000 0.507 484 A N 4.372 127.194 122.820 0.003 0.000 3.542 484 A HA -0.132 4.188 4.320 0.000 0.000 0.182 484 A C 1.720 179.291 177.584 -0.022 0.000 1.305 484 A CA 0.299 52.358 52.037 0.038 0.000 1.229 484 A CB -0.917 18.122 19.000 0.065 0.000 0.907 484 A HN 0.483 nan 8.150 nan 0.000 0.426 485 L N -1.056 120.156 121.223 -0.018 0.000 2.307 485 L HA 0.229 4.569 4.340 0.000 0.000 0.211 485 L C 2.093 178.939 176.870 -0.039 0.000 1.099 485 L CA 1.016 55.845 54.840 -0.019 0.000 0.816 485 L CB -0.922 41.137 42.059 0.001 0.000 0.952 485 L HN 0.480 nan 8.230 nan 0.000 0.455 486 c N 0.642 119.205 118.600 -0.061 0.000 8.272 486 c HA 0.396 4.966 4.570 0.000 0.000 0.257 486 c C 1.454 175.477 174.090 -0.111 0.000 1.406 486 c CA 0.757 57.041 56.329 -0.075 0.000 1.965 486 c CB 0.305 42.767 42.510 -0.079 0.000 1.773 486 c HN 0.870 nan 8.230 nan 0.000 0.287 487 S N -1.629 113.969 115.700 -0.169 0.000 2.655 487 S HA 0.219 4.690 4.470 0.000 0.000 0.263 487 S C -2.724 171.743 174.600 -0.223 0.000 1.091 487 S CA -0.484 57.607 58.200 -0.183 0.000 0.865 487 S CB 0.062 63.194 63.200 -0.115 0.000 1.146 487 S HN 0.109 nan 8.310 nan 0.000 0.482 488 P HA 0.010 nan 4.420 nan 0.000 0.215 488 P C -0.220 176.993 177.300 -0.146 0.000 1.157 488 P CA 1.209 64.225 63.100 -0.141 0.000 0.868 488 P CB -0.210 31.436 31.700 -0.089 0.000 0.788 489 E N 0.563 120.675 120.200 -0.146 0.000 2.238 489 E HA 0.171 4.522 4.350 0.000 0.000 0.264 489 E C 1.272 177.734 176.600 -0.229 0.000 1.136 489 E CA -0.381 55.908 56.400 -0.184 0.000 0.929 489 E CB -0.063 29.549 29.700 -0.147 0.000 1.010 489 E HN 0.126 nan 8.360 nan 0.000 0.440 490 G N 3.040 111.666 108.800 -0.290 0.000 1.898 490 G HA2 -0.161 3.799 3.960 0.000 0.000 0.978 490 G HA3 -0.161 3.799 3.960 0.000 0.000 0.978 490 G C 0.245 174.946 174.900 -0.332 0.000 1.205 490 G CA 0.516 45.430 45.100 -0.311 0.000 1.288 490 G HN 0.752 nan 8.290 nan 0.000 0.665 491 c N -4.913 113.458 118.600 -0.382 0.000 3.171 491 c HA 0.696 5.266 4.570 0.000 0.000 0.308 491 c C 0.028 173.820 174.090 -0.497 0.000 1.334 491 c CA -1.359 54.777 56.329 -0.322 0.000 1.473 491 c CB 0.558 43.034 42.510 -0.055 0.000 1.866 491 c HN 0.748 nan 8.230 nan 0.000 0.465 492 W N 1.168 122.403 121.300 -0.109 0.000 3.220 492 W HA 0.541 5.201 4.660 0.000 0.000 0.328 492 W C 1.102 177.475 176.519 -0.244 0.000 1.205 492 W CA 0.651 57.911 57.345 -0.141 0.000 1.773 492 W CB 0.608 30.006 29.460 -0.104 0.000 1.086 492 W HN 1.318 nan 8.180 nan 0.000 0.622 493 G N -1.217 107.480 108.800 -0.172 0.000 2.340 493 G HA2 0.186 4.146 3.960 0.000 0.000 0.299 493 G HA3 0.186 4.146 3.960 0.000 0.000 0.299 493 G C -2.637 172.113 174.900 -0.250 0.000 1.291 493 G CA -0.743 44.079 45.100 -0.465 0.000 0.841 493 G HN -0.412 nan 8.290 nan 0.000 0.500 494 P HA 0.107 nan 4.420 nan 0.000 0.212 494 P C 0.471 177.823 177.300 0.086 0.000 1.179 494 P CA 0.679 63.874 63.100 0.158 0.000 0.898 494 P CB -0.039 31.759 31.700 0.163 0.000 0.775 495 E N 0.226 120.453 120.200 0.045 0.000 2.521 495 E HA -0.122 4.228 4.350 0.000 0.000 0.270 495 E C -1.705 174.919 176.600 0.040 0.000 1.082 495 E CA -0.171 56.253 56.400 0.039 0.000 0.997 495 E CB -0.598 29.119 29.700 0.029 0.000 0.990 495 E HN 0.211 nan 8.360 nan 0.000 0.458 496 P HA -0.101 nan 4.420 nan 0.000 0.239 496 P C 0.337 177.656 177.300 0.030 0.000 1.184 496 P CA 1.007 64.124 63.100 0.028 0.000 0.760 496 P CB 0.139 31.852 31.700 0.022 0.000 0.884 497 R N -1.793 118.728 120.500 0.035 0.000 2.334 497 R HA 0.171 4.511 4.340 0.000 0.000 0.212 497 R C 0.159 176.496 176.300 0.062 0.000 0.897 497 R CA 0.324 56.448 56.100 0.039 0.000 1.056 497 R CB -0.418 29.901 30.300 0.031 0.000 1.046 497 R HN -0.011 nan 8.270 nan 0.000 0.513 498 D N 0.865 121.310 120.400 0.075 0.000 2.342 498 D HA 0.105 4.745 4.640 0.000 0.000 0.221 498 D C -0.118 176.284 176.300 0.169 0.000 1.101 498 D CA -0.271 53.810 54.000 0.137 0.000 0.837 498 D CB 0.049 40.906 40.800 0.095 0.000 0.938 498 D HN 0.180 nan 8.370 nan 0.000 0.508 499 c N 0.252 118.912 118.600 0.100 0.000 2.657 499 c HA 0.141 4.711 4.570 0.000 0.000 0.404 499 c C 2.292 176.444 174.090 0.104 0.000 1.291 499 c CA -0.714 55.644 56.329 0.049 0.000 2.218 499 c CB 1.358 43.875 42.510 0.011 0.000 2.687 499 c HN 0.104 nan 8.230 nan 0.000 0.634 500 V N 1.627 121.542 119.914 0.001 0.000 2.426 500 V HA 0.027 4.147 4.120 0.000 0.000 0.242 500 V C 1.008 177.116 176.094 0.023 0.000 1.036 500 V CA 1.623 63.948 62.300 0.042 0.000 1.044 500 V CB -0.002 31.730 31.823 -0.152 0.000 0.688 500 V HN 0.870 nan 8.190 nan 0.000 0.462 501 S N -2.083 113.600 115.700 -0.029 0.000 2.570 501 S HA 0.520 4.991 4.470 0.000 0.000 0.286 501 S C -0.964 173.618 174.600 -0.030 0.000 1.099 501 S CA -0.589 57.595 58.200 -0.026 0.000 0.913 501 S CB 1.559 64.730 63.200 -0.048 0.000 1.085 501 S HN 0.339 nan 8.310 nan 0.000 0.480 502 c N 2.601 121.189 118.600 -0.021 0.000 2.411 502 c HA 0.677 5.247 4.570 0.000 0.000 0.330 502 c C -0.051 174.023 174.090 -0.026 0.000 1.224 502 c CA -0.801 55.516 56.329 -0.021 0.000 1.770 502 c CB 0.936 43.442 42.510 -0.007 0.000 2.297 502 c HN 0.919 nan 8.230 nan 0.000 0.507 503 R N 3.339 123.821 120.500 -0.031 0.000 2.234 503 R HA 0.313 4.653 4.340 0.000 0.000 0.324 503 R C -0.419 175.870 176.300 -0.018 0.000 1.054 503 R CA 0.464 56.546 56.100 -0.030 0.000 0.912 503 R CB -0.373 29.904 30.300 -0.039 0.000 1.030 503 R HN 0.826 nan 8.270 nan 0.000 0.455 504 N N 2.466 121.158 118.700 -0.014 0.000 2.372 504 N HA -0.169 4.571 4.740 0.000 0.000 0.282 504 N C -0.824 174.683 175.510 -0.006 0.000 1.425 504 N CA 0.680 53.725 53.050 -0.009 0.000 0.663 504 N CB -0.940 37.543 38.487 -0.007 0.000 0.903 504 N HN 0.423 nan 8.380 nan 0.000 0.495 505 V N 1.406 121.317 119.914 -0.004 0.000 2.923 505 V HA -0.147 3.974 4.120 0.000 0.000 0.286 505 V C 1.116 177.210 176.094 0.001 0.000 1.376 505 V CA 0.930 63.229 62.300 -0.001 0.000 1.423 505 V CB 0.224 32.047 31.823 0.001 0.000 0.865 505 V HN 0.726 nan 8.190 nan 0.000 0.514 506 S N 3.523 119.224 115.700 0.003 0.000 2.651 506 S HA 0.883 5.353 4.470 0.000 0.000 0.279 506 S C -0.543 174.061 174.600 0.007 0.000 1.148 506 S CA -1.126 57.077 58.200 0.004 0.000 0.837 506 S CB 2.346 65.549 63.200 0.004 0.000 1.138 506 S HN 0.903 nan 8.310 nan 0.000 0.478 507 R N -0.771 119.733 120.500 0.007 0.000 2.960 507 R HA 0.894 5.234 4.340 0.000 0.000 0.249 507 R C 0.669 176.975 176.300 0.010 0.000 1.192 507 R CA -0.160 55.945 56.100 0.009 0.000 1.035 507 R CB -0.629 29.676 30.300 0.008 0.000 1.234 507 R HN 1.148 nan 8.270 nan 0.000 0.493 508 G N -0.141 108.665 108.800 0.010 0.000 2.147 508 G HA2 -0.316 3.644 3.960 0.000 0.000 0.244 508 G HA3 -0.316 3.644 3.960 0.000 0.000 0.244 508 G C -0.129 174.778 174.900 0.013 0.000 1.005 508 G CA 0.346 45.453 45.100 0.011 0.000 0.713 508 G HN 0.683 nan 8.290 nan 0.000 0.515 509 R N -1.885 118.623 120.500 0.013 0.000 4.023 509 R HA -0.214 4.126 4.340 0.000 0.000 0.368 509 R C 0.699 177.010 176.300 0.018 0.000 1.187 509 R CA 2.611 58.720 56.100 0.014 0.000 1.089 509 R CB -2.009 28.298 30.300 0.013 0.000 1.574 509 R HN 1.166 nan 8.270 nan 0.000 0.564 510 E N -1.705 118.505 120.200 0.017 0.000 2.416 510 E HA 0.749 5.099 4.350 0.000 0.000 0.273 510 E C -0.878 175.731 176.600 0.016 0.000 0.935 510 E CA -0.986 55.426 56.400 0.020 0.000 0.784 510 E CB 1.770 31.481 29.700 0.019 0.000 1.301 510 E HN 0.090 nan 8.360 nan 0.000 0.454 511 c N 1.268 119.878 118.600 0.016 0.000 2.563 511 c HA 0.964 5.534 4.570 0.000 0.000 0.314 511 c C -0.623 173.472 174.090 0.008 0.000 1.199 511 c CA -0.384 55.951 56.329 0.010 0.000 1.564 511 c CB 1.198 43.712 42.510 0.007 0.000 2.173 511 c HN 0.659 nan 8.230 nan 0.000 0.485 512 V N 0.000 119.917 119.914 0.006 0.000 2.409 512 V HA 0.000 4.120 4.120 0.000 0.000 0.244 512 V CA 0.000 62.303 62.300 0.005 0.000 1.235 512 V CB 0.000 31.828 31.823 0.008 0.000 1.184 512 V HN 0.000 nan 8.190 nan 0.000 0.556