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 1flc_1_C DATA FIRST_RESID 1 DATA SEQUENCE EKIKICLQKQ VNSSFSLHNG FGGNLYATEE KRMFELVKPK AGASVLNQST DATA SEQUENCE WIGFGDSRTD KSNSAFPRSA DVSAKTADKF RFLSGGSLML SMFGPPGKVD DATA SEQUENCE YLYQGcGKHK VFYEGVNWSP HAAINcYRKN WTDIKLNFQK NIYELASQSH DATA SEQUENCE cMSLVNALDK TIPLQVTAGT AGNcNNSFLK NPALYTQEVK PSENKcGKEN DATA SEQUENCE LAFFTLPTQF GTYEcKLHLV AScYFIYDSK EVYNKRGcDN YFQVIYDSFG DATA SEQUENCE KVVGGLDNRV SPYTGNSGDT PTMQcDMLQL KPGRYSVRSS PRFLLMPERS DATA SEQUENCE YcFDMKEKGP VTAVQSIWGK GRESDYAVDQ AcLSTPGcML IQKQKPYIGE DATA SEQUENCE ADDHHGDQEM RELLSGLDYE ARCISQSGWV NETSPFTEKY LLPPKFGRCP DATA SEQUENCE LAAKEESIPK IPDGLLIPTS GTDTTVT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.598 176.600 -0.004 0.000 1.382 1 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 1 E CB 0.000 nan 29.700 nan 0.000 0.812 2 K N 0.660 121.058 120.400 -0.004 0.000 3.460 2 K HA 0.160 4.480 4.320 0.000 0.000 0.151 2 K C -0.198 176.399 176.600 -0.005 0.000 1.214 2 K CA 0.315 56.600 56.287 -0.004 0.000 0.746 2 K CB -0.976 31.522 32.500 -0.004 0.000 0.933 2 K HN 0.883 nan 8.250 nan 0.000 0.424 3 I N -2.015 118.552 120.570 -0.005 0.000 3.503 3 I HA 0.517 4.687 4.170 0.000 0.000 0.240 3 I C 0.079 176.192 176.117 -0.006 0.000 1.315 3 I CA -0.197 61.099 61.300 -0.006 0.000 0.759 3 I CB 0.436 38.432 38.000 -0.006 0.000 1.733 3 I HN 0.090 nan 8.210 nan 0.000 0.854 4 K N 0.513 120.908 120.400 -0.007 0.000 2.535 4 K HA 0.412 4.732 4.320 0.000 0.000 0.310 4 K C -2.095 174.499 176.600 -0.009 0.000 1.178 4 K CA -0.385 55.897 56.287 -0.008 0.000 1.052 4 K CB 0.759 33.254 32.500 -0.008 0.000 1.364 4 K HN 0.545 nan 8.250 nan 0.000 0.475 5 I N 2.868 123.433 120.570 -0.008 0.000 2.577 5 I HA 0.474 4.644 4.170 0.000 0.000 0.305 5 I C -0.436 175.675 176.117 -0.010 0.000 0.986 5 I CA -0.380 60.915 61.300 -0.009 0.000 1.189 5 I CB 1.724 39.719 38.000 -0.008 0.000 1.355 5 I HN 0.575 nan 8.210 nan 0.000 0.476 6 C N 5.212 124.505 119.300 -0.012 0.000 2.752 6 C HA 0.289 4.749 4.460 0.000 0.000 0.360 6 C C -0.720 174.261 174.990 -0.014 0.000 1.081 6 C CA -0.864 58.146 59.018 -0.013 0.000 1.272 6 C CB 1.380 29.110 27.740 -0.015 0.000 1.754 6 C HN 0.477 nan 8.230 nan 0.000 0.483 7 L N 3.735 124.950 121.223 -0.013 0.000 2.515 7 L HA 0.250 4.590 4.340 0.000 0.000 0.281 7 L C 0.372 177.231 176.870 -0.018 0.000 1.131 7 L CA 1.133 55.965 54.840 -0.013 0.000 0.905 7 L CB 0.002 42.054 42.059 -0.010 0.000 1.246 7 L HN 0.844 nan 8.230 nan 0.000 0.463 8 Q N 3.854 123.640 119.800 -0.023 0.000 2.230 8 Q HA 0.322 4.662 4.340 0.000 0.000 0.253 8 Q C -0.826 175.152 176.000 -0.038 0.000 0.919 8 Q CA -0.552 55.232 55.803 -0.031 0.000 0.908 8 Q CB 1.390 30.107 28.738 -0.034 0.000 1.245 8 Q HN 0.412 nan 8.270 nan 0.000 0.437 9 K N 3.292 123.663 120.400 -0.049 0.000 2.316 9 K HA 0.257 4.577 4.320 0.000 0.000 0.267 9 K C -1.060 175.481 176.600 -0.099 0.000 1.025 9 K CA -0.405 55.845 56.287 -0.062 0.000 0.896 9 K CB 1.547 34.014 32.500 -0.054 0.000 1.124 9 K HN 0.525 nan 8.250 nan 0.000 0.451 10 Q N 2.616 122.354 119.800 -0.103 0.000 2.340 10 Q HA 0.409 4.749 4.340 0.000 0.000 0.268 10 Q C -1.743 174.157 176.000 -0.166 0.000 1.031 10 Q CA -0.711 55.011 55.803 -0.135 0.000 0.804 10 Q CB 2.438 31.120 28.738 -0.093 0.000 1.286 10 Q HN 0.349 nan 8.270 nan 0.000 0.448 11 V N 5.240 124.997 119.914 -0.263 0.000 2.444 11 V HA 0.342 4.462 4.120 0.000 0.000 0.294 11 V C -0.362 175.577 176.094 -0.259 0.000 1.022 11 V CA -0.488 61.631 62.300 -0.302 0.000 0.850 11 V CB 1.472 32.925 31.823 -0.617 0.000 0.992 11 V HN 0.969 nan 8.190 nan 0.000 0.426 12 N N 4.561 123.208 118.700 -0.088 0.000 2.592 12 N HA 0.226 4.966 4.740 0.000 0.000 0.290 12 N C 1.025 176.638 175.510 0.172 0.000 1.364 12 N CA 0.314 53.362 53.050 -0.003 0.000 0.878 12 N CB 0.207 38.709 38.487 0.025 0.000 1.104 12 N HN 0.351 nan 8.380 nan 0.000 0.485 13 S N -1.307 114.518 115.700 0.209 0.000 2.470 13 S HA 0.090 4.560 4.470 0.000 0.000 0.222 13 S C 1.373 176.117 174.600 0.241 0.000 1.024 13 S CA -0.049 58.340 58.200 0.315 0.000 0.931 13 S CB -0.385 62.907 63.200 0.154 0.000 0.791 13 S HN 0.539 nan 8.310 nan 0.000 0.513 14 S N 2.034 117.829 115.700 0.159 0.000 2.805 14 S HA 0.135 4.606 4.470 0.000 0.000 0.230 14 S C 0.358 175.030 174.600 0.121 0.000 0.968 14 S CA -0.041 58.211 58.200 0.085 0.000 0.976 14 S CB -0.643 62.594 63.200 0.061 0.000 0.787 14 S HN 0.535 nan 8.310 nan 0.000 0.533 15 F N -0.035 119.945 119.950 0.051 0.000 2.348 15 F HA 0.789 5.316 4.527 0.000 0.000 0.308 15 F C 0.179 176.055 175.800 0.126 0.000 1.175 15 F CA -0.968 57.093 58.000 0.102 0.000 1.080 15 F CB 0.347 39.435 39.000 0.147 0.000 1.341 15 F HN -0.175 nan 8.300 nan 0.000 0.518 16 S N 0.831 116.603 115.700 0.120 0.000 2.556 16 S HA 0.373 4.843 4.470 0.000 0.000 0.280 16 S C -1.936 172.824 174.600 0.268 0.000 1.141 16 S CA -0.859 57.311 58.200 -0.049 0.000 0.883 16 S CB 1.299 64.522 63.200 0.039 0.000 1.103 16 S HN 0.869 nan 8.310 nan 0.000 0.453 17 L N 5.143 126.468 121.223 0.169 0.000 2.313 17 L HA 0.505 4.845 4.340 0.000 0.000 0.273 17 L C -1.255 175.637 176.870 0.038 0.000 1.028 17 L CA -0.343 54.427 54.840 -0.117 0.000 0.871 17 L CB -0.074 41.785 42.059 -0.333 0.000 1.242 17 L HN 0.781 nan 8.230 nan 0.000 0.434 18 H N 4.015 122.973 119.070 -0.186 0.000 2.742 18 H HA 0.248 4.804 4.556 0.000 0.000 0.302 18 H C 0.196 175.428 175.328 -0.160 0.000 1.069 18 H CA -0.572 55.392 56.048 -0.141 0.000 1.446 18 H CB 0.404 30.107 29.762 -0.099 0.000 1.462 18 H HN 0.522 nan 8.280 nan 0.000 0.499 19 N N 1.784 120.453 118.700 -0.052 0.000 2.487 19 N HA 0.490 5.230 4.740 0.000 0.000 0.292 19 N C 0.192 175.627 175.510 -0.125 0.000 1.108 19 N CA -0.639 52.349 53.050 -0.103 0.000 0.956 19 N CB 2.345 40.753 38.487 -0.132 0.000 1.176 19 N HN 0.614 nan 8.380 nan 0.000 0.484 20 G N -0.090 108.633 108.800 -0.129 0.000 2.798 20 G HA2 0.548 4.508 3.960 0.000 0.000 0.286 20 G HA3 0.548 4.508 3.960 0.000 0.000 0.286 20 G C -1.487 173.312 174.900 -0.168 0.000 1.389 20 G CA -0.702 44.313 45.100 -0.141 0.000 0.894 20 G HN 0.365 nan 8.290 nan 0.000 0.488 21 F N 1.414 121.367 119.950 0.005 0.000 2.439 21 F HA 0.475 5.002 4.527 0.000 0.000 0.356 21 F C 1.210 177.014 175.800 0.006 0.000 1.161 21 F CA 0.566 58.569 58.000 0.005 0.000 1.151 21 F CB 0.876 39.880 39.000 0.006 0.000 1.222 21 F HN 0.918 nan 8.300 nan 0.000 0.558 22 G N 1.860 110.760 108.800 0.166 0.000 2.288 22 G HA2 0.332 4.292 3.960 0.000 0.000 0.205 22 G HA3 0.332 4.292 3.960 0.000 0.000 0.205 22 G C 0.091 175.027 174.900 0.060 0.000 1.071 22 G CA -0.206 44.957 45.100 0.106 0.000 0.788 22 G HN 1.548 nan 8.290 nan 0.000 0.491 23 G N -0.919 107.901 108.800 0.035 0.000 2.627 23 G HA2 0.398 4.358 3.960 0.000 0.000 0.680 23 G HA3 0.398 4.358 3.960 0.000 0.000 0.680 23 G C -0.594 174.304 174.900 -0.003 0.000 1.341 23 G CA -0.025 45.087 45.100 0.019 0.000 0.835 23 G HN 0.860 nan 8.290 nan 0.000 0.643 24 N N -0.737 117.954 118.700 -0.015 0.000 2.725 24 N HA 0.886 5.626 4.740 0.000 0.000 0.312 24 N C -0.273 175.212 175.510 -0.041 0.000 1.295 24 N CA -0.564 52.457 53.050 -0.048 0.000 0.914 24 N CB 1.103 39.533 38.487 -0.094 0.000 1.177 24 N HN 0.626 nan 8.380 nan 0.000 0.601 25 L N 0.263 121.429 121.223 -0.094 0.000 2.513 25 L HA 0.363 4.703 4.340 0.000 0.000 0.261 25 L C -1.568 175.201 176.870 -0.169 0.000 0.945 25 L CA -0.641 54.153 54.840 -0.077 0.000 0.848 25 L CB 1.842 43.848 42.059 -0.088 0.000 1.334 25 L HN 0.448 nan 8.230 nan 0.000 0.407 26 Y N 1.602 121.886 120.300 -0.028 0.000 2.361 26 Y HA 0.740 5.290 4.550 0.000 0.000 0.332 26 Y C 0.365 176.229 175.900 -0.059 0.000 1.101 26 Y CA -0.189 57.925 58.100 0.023 0.000 1.137 26 Y CB 2.128 40.615 38.460 0.044 0.000 1.207 26 Y HN 0.591 nan 8.280 nan 0.000 0.463 27 A N 0.557 123.413 122.820 0.060 0.000 2.572 27 A HA 0.486 4.806 4.320 0.000 0.000 0.295 27 A C 0.474 178.080 177.584 0.037 0.000 1.072 27 A CA -0.119 51.887 52.037 -0.052 0.000 0.691 27 A CB 0.855 19.657 19.000 -0.330 0.000 1.291 27 A HN 0.773 nan 8.150 nan 0.000 0.404 28 T N -1.637 112.931 114.554 0.024 0.000 3.035 28 T HA 0.277 4.627 4.350 0.000 0.000 0.259 28 T C 0.507 175.217 174.700 0.016 0.000 1.078 28 T CA 1.322 63.443 62.100 0.035 0.000 1.132 28 T CB -0.074 68.812 68.868 0.030 0.000 0.900 28 T HN 0.595 nan 8.240 nan 0.000 0.480 29 E N 0.309 120.512 120.200 0.006 0.000 2.423 29 E HA 0.634 4.984 4.350 0.000 0.000 0.269 29 E C -1.045 175.582 176.600 0.044 0.000 0.948 29 E CA -0.924 55.485 56.400 0.015 0.000 0.802 29 E CB 2.049 31.753 29.700 0.006 0.000 1.339 29 E HN 0.618 nan 8.360 nan 0.000 0.445 30 E N -0.114 120.121 120.200 0.057 0.000 2.375 30 E HA 0.615 4.965 4.350 0.000 0.000 0.280 30 E C -1.508 175.113 176.600 0.034 0.000 0.972 30 E CA -1.013 55.452 56.400 0.108 0.000 0.782 30 E CB 1.736 31.533 29.700 0.162 0.000 1.229 30 E HN 0.306 nan 8.360 nan 0.000 0.439 31 K N 1.004 121.416 120.400 0.019 0.000 2.533 31 K HA 0.541 4.862 4.320 0.000 0.000 0.272 31 K C -0.823 175.750 176.600 -0.045 0.000 0.985 31 K CA -1.156 55.121 56.287 -0.017 0.000 0.876 31 K CB 1.456 33.946 32.500 -0.017 0.000 1.452 31 K HN 0.408 nan 8.250 nan 0.000 0.439 32 R N 0.976 121.444 120.500 -0.054 0.000 2.543 32 R HA 0.162 4.502 4.340 0.000 0.000 0.277 32 R C 0.619 176.839 176.300 -0.134 0.000 1.074 32 R CA -0.370 55.684 56.100 -0.078 0.000 1.076 32 R CB 0.354 30.628 30.300 -0.043 0.000 0.993 32 R HN 0.722 nan 8.270 nan 0.000 0.459 33 M N 1.181 120.646 119.600 -0.226 0.000 2.159 33 M HA -0.037 4.443 4.480 0.000 0.000 0.263 33 M C -0.547 175.304 176.300 -0.748 0.000 1.063 33 M CA 1.846 56.837 55.300 -0.514 0.000 1.110 33 M CB 0.306 32.532 32.600 -0.624 0.000 1.374 33 M HN 0.448 nan 8.290 nan 0.000 0.411 34 F N -0.408 119.564 119.950 0.037 0.000 2.613 34 F HA 0.437 4.964 4.527 0.000 0.000 0.314 34 F C -0.331 175.496 175.800 0.044 0.000 1.075 34 F CA -1.344 56.697 58.000 0.069 0.000 0.945 34 F CB 0.990 40.087 39.000 0.161 0.000 1.310 34 F HN -0.248 nan 8.300 nan 0.000 0.467 35 E N 1.564 121.920 120.200 0.260 0.000 2.214 35 E HA 0.388 4.739 4.350 0.000 0.000 0.274 35 E C -0.484 176.202 176.600 0.143 0.000 0.977 35 E CA -0.675 55.809 56.400 0.140 0.000 0.827 35 E CB 1.979 31.731 29.700 0.087 0.000 1.130 35 E HN 0.519 nan 8.360 nan 0.000 0.394 36 L N 1.946 123.225 121.223 0.093 0.000 2.456 36 L HA 0.094 4.434 4.340 0.000 0.000 0.272 36 L C -0.213 176.693 176.870 0.060 0.000 1.189 36 L CA -0.182 54.712 54.840 0.089 0.000 0.846 36 L CB 0.543 42.633 42.059 0.051 0.000 1.111 36 L HN 0.139 nan 8.230 nan 0.000 0.475 37 V N 3.757 123.703 119.914 0.054 0.000 2.513 37 V HA 0.335 4.455 4.120 0.000 0.000 0.299 37 V C 0.019 176.102 176.094 -0.018 0.000 1.035 37 V CA -0.993 61.312 62.300 0.007 0.000 0.889 37 V CB 1.693 33.513 31.823 -0.004 0.000 0.988 37 V HN 0.648 nan 8.190 nan 0.000 0.440 38 K N 5.221 125.589 120.400 -0.052 0.000 2.143 38 K HA 0.602 4.922 4.320 0.000 0.000 0.272 38 K C -3.011 173.513 176.600 -0.127 0.000 1.001 38 K CA -2.352 53.891 56.287 -0.074 0.000 0.915 38 K CB 1.291 33.743 32.500 -0.079 0.000 1.047 38 K HN 0.328 nan 8.250 nan 0.000 0.458 39 P HA 0.332 nan 4.420 nan 0.000 0.290 39 P C -1.103 176.033 177.300 -0.273 0.000 1.276 39 P CA -0.624 62.365 63.100 -0.185 0.000 0.808 39 P CB 0.638 32.272 31.700 -0.109 0.000 0.966 40 K N 1.767 121.857 120.400 -0.517 0.000 2.379 40 K HA 0.467 4.787 4.320 0.000 0.000 0.284 40 K C 0.425 176.777 176.600 -0.414 0.000 1.044 40 K CA -0.237 55.684 56.287 -0.609 0.000 0.974 40 K CB 0.336 32.110 32.500 -1.211 0.000 0.962 40 K HN 0.492 nan 8.250 nan 0.000 0.474 41 A N 2.683 125.404 122.820 -0.165 0.000 2.388 41 A HA 0.667 4.987 4.320 0.000 0.000 0.257 41 A C 0.659 178.317 177.584 0.123 0.000 1.095 41 A CA 0.646 52.675 52.037 -0.014 0.000 0.791 41 A CB 0.119 19.113 19.000 -0.010 0.000 1.029 41 A HN 0.825 nan 8.150 nan 0.000 0.489 42 G N -0.458 108.459 108.800 0.195 0.000 2.316 42 G HA2 0.544 4.504 3.960 0.000 0.000 0.349 42 G HA3 0.544 4.504 3.960 0.000 0.000 0.349 42 G C -0.403 174.657 174.900 0.268 0.000 1.274 42 G CA -0.181 45.056 45.100 0.229 0.000 1.018 42 G HN 2.203 nan 8.290 nan 0.000 0.486 43 A N -0.864 122.012 122.820 0.092 0.000 2.350 43 A HA 1.012 5.332 4.320 0.000 0.000 0.324 43 A C 0.199 177.529 177.584 -0.423 0.000 1.118 43 A CA 0.687 52.665 52.037 -0.098 0.000 0.783 43 A CB 1.754 20.686 19.000 -0.114 0.000 1.236 43 A HN 2.272 nan 8.150 nan 0.000 0.457 44 S N -0.169 115.176 115.700 -0.592 0.000 2.819 44 S HA 0.837 5.307 4.470 0.000 0.000 0.299 44 S C -0.734 173.530 174.600 -0.561 0.000 1.192 44 S CA 0.235 57.920 58.200 -0.859 0.000 0.847 44 S CB 1.245 63.438 63.200 -1.678 0.000 1.224 44 S HN 2.236 nan 8.310 nan 0.000 0.537 45 V N -0.532 119.065 119.914 -0.527 0.000 3.112 45 V HA 0.761 4.881 4.120 0.000 0.000 0.310 45 V C -1.533 174.461 176.094 -0.167 0.000 1.364 45 V CA -0.938 61.173 62.300 -0.314 0.000 1.058 45 V CB 1.002 32.474 31.823 -0.585 0.000 1.079 45 V HN 0.943 nan 8.190 nan 0.000 0.463 46 L N -1.242 119.957 121.223 -0.040 0.000 2.211 46 L HA 0.635 4.975 4.340 0.000 0.000 0.259 46 L C 1.292 178.189 176.870 0.046 0.000 1.031 46 L CA -0.334 54.513 54.840 0.013 0.000 0.877 46 L CB 0.847 42.933 42.059 0.044 0.000 1.457 46 L HN 0.947 nan 8.230 nan 0.000 0.466 47 N N -0.806 117.931 118.700 0.062 0.000 2.721 47 N HA -0.347 4.393 4.740 0.000 0.000 0.234 47 N C 0.644 176.223 175.510 0.114 0.000 1.038 47 N CA 1.502 54.601 53.050 0.081 0.000 1.075 47 N CB -0.250 38.287 38.487 0.083 0.000 1.127 47 N HN 0.721 nan 8.380 nan 0.000 0.610 48 Q N -2.897 117.001 119.800 0.163 0.000 2.069 48 Q HA -0.280 4.060 4.340 0.000 0.000 0.180 48 Q C 0.645 176.796 176.000 0.252 0.000 0.651 48 Q CA 2.095 58.066 55.803 0.281 0.000 1.519 48 Q CB -1.745 27.086 28.738 0.154 0.000 1.838 48 Q HN 0.796 nan 8.270 nan 0.000 0.709 49 S N -2.577 113.204 115.700 0.136 0.000 2.666 49 S HA 0.152 4.622 4.470 0.000 0.000 0.239 49 S C 0.988 175.594 174.600 0.011 0.000 1.031 49 S CA 0.374 58.585 58.200 0.019 0.000 1.015 49 S CB 0.657 63.865 63.200 0.013 0.000 0.981 49 S HN 0.342 nan 8.310 nan 0.000 0.547 50 T N -0.448 114.164 114.554 0.097 0.000 3.174 50 T HA 0.291 4.642 4.350 0.000 0.000 0.269 50 T C 0.088 174.879 174.700 0.152 0.000 1.017 50 T CA -0.819 61.344 62.100 0.104 0.000 0.899 50 T CB -0.379 68.562 68.868 0.123 0.000 1.077 50 T HN 0.659 nan 8.240 nan 0.000 0.552 51 W N 0.690 121.923 121.300 -0.112 0.000 2.882 51 W HA 0.814 5.474 4.660 0.000 0.000 0.345 51 W C -2.115 174.227 176.519 -0.296 0.000 1.125 51 W CA -2.069 55.149 57.345 -0.211 0.000 1.167 51 W CB 1.071 30.343 29.460 -0.313 0.000 1.431 51 W HN 0.050 nan 8.180 nan 0.000 0.543 52 I N 1.721 122.087 120.570 -0.340 0.000 2.827 52 I HA 0.731 4.901 4.170 0.000 0.000 0.298 52 I C -0.804 174.797 176.117 -0.861 0.000 1.235 52 I CA -0.592 60.229 61.300 -0.798 0.000 1.021 52 I CB 2.301 39.906 38.000 -0.659 0.000 1.259 52 I HN 0.700 nan 8.210 nan 0.000 0.427 53 G N 4.711 112.737 108.800 -1.291 0.000 2.519 53 G HA2 0.690 4.650 3.960 0.000 0.000 0.307 53 G HA3 0.690 4.650 3.960 0.000 0.000 0.307 53 G C -1.968 172.112 174.900 -1.367 0.000 1.266 53 G CA -0.398 43.773 45.100 -1.549 0.000 0.970 53 G HN 0.340 nan 8.290 nan 0.000 0.481 54 F N 0.650 120.364 119.950 -0.393 0.000 2.426 54 F HA 0.634 5.161 4.527 0.000 0.000 0.348 54 F C 0.851 176.946 175.800 0.492 0.000 1.124 54 F CA -0.715 57.324 58.000 0.066 0.000 1.008 54 F CB 2.208 41.141 39.000 -0.111 0.000 1.139 54 F HN 0.621 nan 8.300 nan 0.000 0.452 55 G N 1.805 111.126 108.800 0.869 0.000 2.509 55 G HA2 0.374 4.334 3.960 0.000 0.000 0.328 55 G HA3 0.374 4.334 3.960 0.000 0.000 0.328 55 G C -0.525 174.686 174.900 0.518 0.000 1.194 55 G CA -0.334 45.266 45.100 0.834 0.000 0.967 55 G HN 0.470 nan 8.290 nan 0.000 0.488 56 D N -1.146 119.360 120.400 0.176 0.000 2.626 56 D HA 0.247 4.887 4.640 0.000 0.000 0.260 56 D C 1.935 178.193 176.300 -0.071 0.000 1.281 56 D CA 0.863 54.851 54.000 -0.019 0.000 1.098 56 D CB 0.736 41.354 40.800 -0.303 0.000 0.923 56 D HN 0.292 nan 8.370 nan 0.000 0.233 57 S N -1.254 114.356 115.700 -0.151 0.000 2.784 57 S HA 0.134 4.604 4.470 0.000 0.000 0.266 57 S C 1.454 175.983 174.600 -0.118 0.000 1.079 57 S CA -0.442 57.696 58.200 -0.103 0.000 0.989 57 S CB 0.762 64.022 63.200 0.101 0.000 0.926 57 S HN 0.163 nan 8.310 nan 0.000 0.497 58 R N 2.115 122.529 120.500 -0.143 0.000 2.328 58 R HA 0.063 4.403 4.340 0.000 0.000 0.207 58 R C 0.841 177.043 176.300 -0.163 0.000 1.056 58 R CA 1.540 57.588 56.100 -0.087 0.000 1.016 58 R CB -0.808 29.410 30.300 -0.137 0.000 0.872 58 R HN 0.531 nan 8.270 nan 0.000 0.471 59 T N -2.191 112.133 114.554 -0.384 0.000 2.958 59 T HA -0.010 4.340 4.350 0.000 0.000 0.256 59 T C 0.358 174.116 174.700 -1.569 0.000 0.983 59 T CA -0.493 61.237 62.100 -0.617 0.000 0.924 59 T CB 0.203 68.785 68.868 -0.477 0.000 1.136 59 T HN -0.052 nan 8.240 nan 0.000 0.506 60 D N 2.711 122.214 120.400 -1.494 0.000 2.402 60 D HA 0.056 4.696 4.640 0.000 0.000 0.268 60 D C 1.197 176.882 176.300 -1.026 0.000 1.294 60 D CA 0.119 53.106 54.000 -1.689 0.000 0.945 60 D CB 1.105 41.542 40.800 -0.605 0.000 1.112 60 D HN 0.300 nan 8.370 nan 0.000 0.517 61 K N 1.712 121.535 120.400 -0.962 0.000 2.097 61 K HA -0.096 4.224 4.320 0.000 0.000 0.205 61 K C 1.010 177.096 176.600 -0.858 0.000 1.050 61 K CA 1.114 56.748 56.287 -1.089 0.000 0.938 61 K CB 0.009 32.260 32.500 -0.415 0.000 0.718 61 K HN 0.231 nan 8.250 nan 0.000 0.442 62 S N 0.257 115.745 115.700 -0.353 0.000 2.767 62 S HA 0.098 4.568 4.470 0.000 0.000 0.253 62 S C -0.227 174.281 174.600 -0.153 0.000 1.082 62 S CA -0.767 57.316 58.200 -0.196 0.000 1.148 62 S CB -0.904 62.257 63.200 -0.065 0.000 0.808 62 S HN 0.408 nan 8.310 nan 0.000 0.466 63 N N 0.603 119.190 118.700 -0.188 0.000 2.456 63 N HA 0.335 5.075 4.740 0.000 0.000 0.296 63 N C 1.083 176.600 175.510 0.011 0.000 1.102 63 N CA -0.207 52.803 53.050 -0.067 0.000 0.924 63 N CB 1.317 39.782 38.487 -0.037 0.000 1.186 63 N HN 0.069 nan 8.380 nan 0.000 0.492 64 S N 2.387 118.092 115.700 0.007 0.000 2.492 64 S HA -0.265 4.205 4.470 0.000 0.000 0.234 64 S C 1.076 175.711 174.600 0.058 0.000 1.050 64 S CA 1.234 59.446 58.200 0.021 0.000 1.203 64 S CB -1.029 62.170 63.200 -0.001 0.000 1.161 64 S HN 0.789 nan 8.310 nan 0.000 0.417 65 A N 1.573 124.419 122.820 0.043 0.000 2.981 65 A HA 0.443 4.763 4.320 0.000 0.000 0.280 65 A C 0.524 178.168 177.584 0.101 0.000 1.743 65 A CA -0.467 51.597 52.037 0.045 0.000 1.430 65 A CB -1.121 17.879 19.000 0.000 0.000 1.085 65 A HN 0.392 nan 8.150 nan 0.000 0.597 66 F N 3.944 123.873 119.950 -0.035 0.000 1.994 66 F HA 0.044 4.571 4.527 0.000 0.000 0.293 66 F C -0.715 175.067 175.800 -0.029 0.000 1.276 66 F CA 1.159 59.135 58.000 -0.039 0.000 1.153 66 F CB -1.394 37.583 39.000 -0.038 0.000 0.968 66 F HN 0.342 nan 8.300 nan 0.000 0.496 67 P HA -0.305 nan 4.420 nan 0.000 0.226 67 P C 1.593 178.605 177.300 -0.481 0.000 1.154 67 P CA 3.166 65.716 63.100 -0.916 0.000 0.918 67 P CB -0.378 31.050 31.700 -0.453 0.000 0.790 68 R N -0.276 120.074 120.500 -0.250 0.000 2.113 68 R HA -0.140 4.200 4.340 0.000 0.000 0.231 68 R C 2.349 178.610 176.300 -0.066 0.000 1.129 68 R CA 2.352 58.380 56.100 -0.120 0.000 0.915 68 R CB -2.483 27.780 30.300 -0.062 0.000 0.837 68 R HN 0.353 nan 8.270 nan 0.000 0.430 69 S N 1.421 117.112 115.700 -0.014 0.000 2.440 69 S HA -0.040 4.430 4.470 0.000 0.000 0.240 69 S C 1.158 175.832 174.600 0.124 0.000 1.014 69 S CA 0.589 58.853 58.200 0.105 0.000 0.980 69 S CB -0.321 62.943 63.200 0.107 0.000 0.775 69 S HN 0.535 nan 8.310 nan 0.000 0.499 70 A N 0.899 123.714 122.820 -0.010 0.000 2.351 70 A HA 0.467 4.787 4.320 0.000 0.000 0.257 70 A C 0.476 178.074 177.584 0.023 0.000 1.087 70 A CA -0.170 51.873 52.037 0.010 0.000 0.798 70 A CB 0.264 19.208 19.000 -0.093 0.000 1.033 70 A HN 0.326 nan 8.150 nan 0.000 0.488 71 D N -0.596 119.850 120.400 0.077 0.000 2.433 71 D HA 0.231 4.871 4.640 0.000 0.000 0.211 71 D C 0.189 176.530 176.300 0.069 0.000 1.114 71 D CA 0.750 54.820 54.000 0.117 0.000 0.837 71 D CB 0.678 41.657 40.800 0.299 0.000 0.984 71 D HN 0.489 nan 8.370 nan 0.000 0.505 72 V N -2.113 117.822 119.914 0.035 0.000 3.160 72 V HA 0.741 4.861 4.120 0.000 0.000 0.310 72 V C 0.336 176.453 176.094 0.039 0.000 1.181 72 V CA -0.883 61.437 62.300 0.033 0.000 1.047 72 V CB 1.626 33.456 31.823 0.011 0.000 1.068 72 V HN -0.014 nan 8.190 nan 0.000 0.441 73 S N 1.408 117.143 115.700 0.059 0.000 2.641 73 S HA 0.675 5.145 4.470 0.000 0.000 0.261 73 S C 1.310 176.009 174.600 0.165 0.000 1.257 73 S CA 0.213 58.451 58.200 0.063 0.000 0.983 73 S CB 1.081 64.306 63.200 0.043 0.000 0.990 73 S HN 2.007 nan 8.310 nan 0.000 0.572 74 A N 0.946 123.874 122.820 0.181 0.000 1.854 74 A HA 0.041 4.361 4.320 0.000 0.000 0.214 74 A C 2.164 179.858 177.584 0.183 0.000 1.192 74 A CA 1.563 53.760 52.037 0.267 0.000 0.611 74 A CB -1.242 17.904 19.000 0.243 0.000 0.832 74 A HN 0.964 nan 8.150 nan 0.000 0.442 75 K N -0.857 119.617 120.400 0.123 0.000 2.071 75 K HA -0.227 4.093 4.320 0.000 0.000 0.217 75 K C 2.083 178.776 176.600 0.155 0.000 1.054 75 K CA 2.429 58.776 56.287 0.100 0.000 0.937 75 K CB -0.473 32.059 32.500 0.054 0.000 0.719 75 K HN 0.483 nan 8.250 nan 0.000 0.454 76 T N 0.233 114.913 114.554 0.211 0.000 2.674 76 T HA -0.127 4.223 4.350 0.000 0.000 0.265 76 T C 1.824 176.777 174.700 0.423 0.000 1.039 76 T CA 1.376 63.701 62.100 0.376 0.000 1.150 76 T CB -0.448 68.620 68.868 0.334 0.000 0.864 76 T HN 0.458 nan 8.240 nan 0.000 0.427 77 A N 2.041 125.056 122.820 0.326 0.000 1.997 77 A HA -0.237 4.083 4.320 0.000 0.000 0.221 77 A C 2.063 179.880 177.584 0.387 0.000 1.172 77 A CA 1.960 54.245 52.037 0.412 0.000 0.645 77 A CB -0.780 18.400 19.000 0.300 0.000 0.813 77 A HN 0.391 nan 8.150 nan 0.000 0.454 78 D N -0.394 120.124 120.400 0.197 0.000 2.149 78 D HA -0.125 4.516 4.640 0.000 0.000 0.198 78 D C 1.610 177.857 176.300 -0.089 0.000 0.990 78 D CA 1.388 55.416 54.000 0.048 0.000 0.839 78 D CB -0.190 40.620 40.800 0.016 0.000 0.948 78 D HN 0.520 nan 8.370 nan 0.000 0.460 79 K N -0.904 119.417 120.400 -0.133 0.000 2.487 79 K HA 0.067 4.388 4.320 0.000 0.000 0.192 79 K C 0.162 176.411 176.600 -0.585 0.000 1.027 79 K CA -0.150 55.814 56.287 -0.537 0.000 1.054 79 K CB 0.272 32.112 32.500 -1.101 0.000 0.824 79 K HN -0.002 nan 8.250 nan 0.000 0.510 80 F N 0.847 120.545 119.950 -0.420 0.000 2.399 80 F HA 0.326 4.853 4.527 0.000 0.000 0.328 80 F C 0.548 175.787 175.800 -0.935 0.000 1.084 80 F CA -0.760 56.945 58.000 -0.492 0.000 1.053 80 F CB 1.127 40.141 39.000 0.024 0.000 1.209 80 F HN -0.305 nan 8.300 nan 0.000 0.502 81 R N 4.126 124.291 120.500 -0.559 0.000 2.415 81 R HA 0.327 4.667 4.340 0.000 0.000 0.292 81 R C -1.608 174.646 176.300 -0.077 0.000 1.295 81 R CA -0.285 55.579 56.100 -0.392 0.000 1.137 81 R CB 0.752 31.009 30.300 -0.071 0.000 1.135 81 R HN 0.497 nan 8.270 nan 0.000 0.560 82 F N 0.682 120.699 119.950 0.111 0.000 2.764 82 F HA 0.834 5.361 4.527 0.000 0.000 0.347 82 F C -0.885 174.565 175.800 -0.583 0.000 1.151 82 F CA -2.374 55.571 58.000 -0.090 0.000 1.021 82 F CB 0.941 39.981 39.000 0.066 0.000 1.438 82 F HN 0.104 nan 8.300 nan 0.000 0.516 83 L N 0.624 121.721 121.223 -0.210 0.000 2.905 83 L HA 0.454 4.794 4.340 0.000 0.000 0.260 83 L C -0.986 175.783 176.870 -0.169 0.000 0.933 83 L CA -0.096 54.543 54.840 -0.336 0.000 1.034 83 L CB 1.597 43.153 42.059 -0.838 0.000 1.550 83 L HN 0.721 nan 8.230 nan 0.000 0.480 84 S N 3.199 118.843 115.700 -0.094 0.000 2.642 84 S HA 0.374 4.844 4.470 0.000 0.000 0.308 84 S C 1.269 175.869 174.600 0.001 0.000 1.255 84 S CA 1.211 59.389 58.200 -0.036 0.000 1.057 84 S CB 0.266 63.450 63.200 -0.026 0.000 0.785 84 S HN 1.783 nan 8.310 nan 0.000 0.500 85 G N 2.163 110.991 108.800 0.047 0.000 2.179 85 G HA2 -0.165 3.795 3.960 0.000 0.000 0.260 85 G HA3 -0.165 3.795 3.960 0.000 0.000 0.260 85 G C 0.323 175.275 174.900 0.085 0.000 0.977 85 G CA -0.076 45.067 45.100 0.071 0.000 0.641 85 G HN 1.127 nan 8.290 nan 0.000 0.533 86 G N -0.966 107.902 108.800 0.113 0.000 2.522 86 G HA2 0.768 4.728 3.960 0.000 0.000 0.304 86 G HA3 0.768 4.728 3.960 0.000 0.000 0.304 86 G C -0.158 174.944 174.900 0.336 0.000 1.210 86 G CA 0.548 45.796 45.100 0.246 0.000 0.960 86 G HN 1.590 nan 8.290 nan 0.000 0.497 87 S N -0.537 115.435 115.700 0.454 0.000 2.570 87 S HA 0.189 4.659 4.470 0.000 0.000 0.286 87 S C 0.997 175.755 174.600 0.263 0.000 1.143 87 S CA -0.765 57.605 58.200 0.284 0.000 0.921 87 S CB 0.836 64.164 63.200 0.213 0.000 1.108 87 S HN 0.437 nan 8.310 nan 0.000 0.456 88 L N 3.951 125.167 121.223 -0.011 0.000 2.043 88 L HA -0.159 4.181 4.340 0.000 0.000 0.212 88 L C 2.597 179.623 176.870 0.260 0.000 1.075 88 L CA 2.158 57.052 54.840 0.090 0.000 0.752 88 L CB -0.638 41.419 42.059 -0.002 0.000 0.891 88 L HN 0.885 nan 8.230 nan 0.000 0.432 89 M N -0.398 119.248 119.600 0.077 0.000 2.229 89 M HA -0.201 4.279 4.480 0.000 0.000 0.264 89 M C 2.212 178.620 176.300 0.180 0.000 1.063 89 M CA 1.527 56.650 55.300 -0.295 0.000 1.114 89 M CB 0.076 32.476 32.600 -0.334 0.000 1.387 89 M HN 0.172 nan 8.290 nan 0.000 0.420 90 L N -0.591 120.816 121.223 0.307 0.000 2.093 90 L HA -0.156 4.184 4.340 0.000 0.000 0.208 90 L C 2.306 179.308 176.870 0.220 0.000 1.085 90 L CA 1.137 56.148 54.840 0.285 0.000 0.755 90 L CB -0.373 41.791 42.059 0.176 0.000 0.904 90 L HN 0.310 nan 8.230 nan 0.000 0.435 91 S N -0.660 115.199 115.700 0.265 0.000 2.428 91 S HA -0.155 4.315 4.470 0.000 0.000 0.230 91 S C 1.782 176.436 174.600 0.090 0.000 1.014 91 S CA 1.004 59.319 58.200 0.192 0.000 0.957 91 S CB -0.113 63.272 63.200 0.309 0.000 0.784 91 S HN 0.286 nan 8.310 nan 0.000 0.499 92 M N 1.191 120.880 119.600 0.148 0.000 2.086 92 M HA 0.030 4.510 4.480 0.000 0.000 0.261 92 M C 0.842 176.971 176.300 -0.284 0.000 1.067 92 M CA 1.821 57.079 55.300 -0.070 0.000 1.116 92 M CB -0.424 31.999 32.600 -0.295 0.000 1.348 92 M HN 0.256 nan 8.290 nan 0.000 0.407 93 F N -0.210 119.739 119.950 -0.002 0.000 2.721 93 F HA 0.463 4.990 4.527 0.000 0.000 0.301 93 F C 1.475 177.243 175.800 -0.054 0.000 1.096 93 F CA -0.066 57.937 58.000 0.004 0.000 1.308 93 F CB -0.876 38.159 39.000 0.059 0.000 1.086 93 F HN 0.250 nan 8.300 nan 0.000 0.587 94 G N 2.926 111.790 108.800 0.107 0.000 2.372 94 G HA2 -0.247 3.713 3.960 0.000 0.000 0.290 94 G HA3 -0.247 3.713 3.960 0.000 0.000 0.290 94 G C -2.410 172.434 174.900 -0.095 0.000 0.965 94 G CA -0.478 44.617 45.100 -0.007 0.000 1.263 94 G HN 0.155 nan 8.290 nan 0.000 0.498 95 P HA 0.271 nan 4.420 nan 0.000 0.274 95 P C -2.510 174.625 177.300 -0.275 0.000 1.237 95 P CA -1.637 61.244 63.100 -0.364 0.000 0.793 95 P CB 0.284 31.547 31.700 -0.727 0.000 0.977 96 P HA 0.066 nan 4.420 nan 0.000 0.267 96 P C 1.167 178.360 177.300 -0.178 0.000 1.205 96 P CA 1.240 64.237 63.100 -0.173 0.000 0.765 96 P CB -0.207 31.404 31.700 -0.149 0.000 0.828 97 G N 2.438 111.161 108.800 -0.128 0.000 2.550 97 G HA2 -0.241 3.719 3.960 0.000 0.000 0.233 97 G HA3 -0.241 3.719 3.960 0.000 0.000 0.233 97 G C 0.048 174.877 174.900 -0.118 0.000 1.170 97 G CA -0.128 44.903 45.100 -0.115 0.000 0.693 97 G HN 0.530 nan 8.290 nan 0.000 0.512 98 K N 1.565 121.864 120.400 -0.169 0.000 2.382 98 K HA 0.440 4.760 4.320 0.000 0.000 0.275 98 K C 0.877 177.424 176.600 -0.089 0.000 1.009 98 K CA 0.103 56.295 56.287 -0.158 0.000 0.970 98 K CB 1.618 33.951 32.500 -0.277 0.000 0.934 98 K HN 1.000 nan 8.250 nan 0.000 0.479 99 V N 1.983 121.874 119.914 -0.038 0.000 2.617 99 V HA -0.047 4.073 4.120 0.000 0.000 0.304 99 V C -0.031 176.092 176.094 0.048 0.000 1.040 99 V CA 0.098 62.405 62.300 0.012 0.000 1.149 99 V CB 0.446 32.289 31.823 0.033 0.000 0.914 99 V HN 0.747 nan 8.190 nan 0.000 0.487 100 D N 5.842 126.275 120.400 0.055 0.000 2.464 100 D HA 0.215 4.855 4.640 0.000 0.000 0.243 100 D C -1.119 175.239 176.300 0.097 0.000 1.104 100 D CA -0.356 53.686 54.000 0.070 0.000 0.883 100 D CB 0.676 41.485 40.800 0.016 0.000 1.050 100 D HN 0.707 nan 8.370 nan 0.000 0.524 101 Y N 3.434 123.717 120.300 -0.028 0.000 2.341 101 Y HA 0.392 4.942 4.550 0.000 0.000 0.337 101 Y C -0.677 175.109 175.900 -0.190 0.000 1.014 101 Y CA -1.161 56.838 58.100 -0.168 0.000 1.111 101 Y CB 1.387 39.636 38.460 -0.352 0.000 1.194 101 Y HN 0.343 nan 8.280 nan 0.000 0.462 102 L N 8.060 128.758 121.223 -0.874 0.000 2.505 102 L HA 0.175 4.515 4.340 0.000 0.000 0.279 102 L C -1.199 175.159 176.870 -0.853 0.000 1.211 102 L CA 0.158 54.588 54.840 -0.683 0.000 1.059 102 L CB -0.850 40.949 42.059 -0.435 0.000 1.340 102 L HN 0.643 nan 8.230 nan 0.000 0.447 103 Y N 3.703 123.757 120.300 -0.409 0.000 2.377 103 Y HA 0.343 4.894 4.550 0.000 0.000 0.330 103 Y C 0.407 176.178 175.900 -0.215 0.000 1.108 103 Y CA 0.016 58.035 58.100 -0.134 0.000 1.308 103 Y CB 0.658 39.159 38.460 0.069 0.000 1.216 103 Y HN 0.551 nan 8.280 nan 0.000 0.518 104 Q N 1.626 121.472 119.800 0.078 0.000 2.721 104 Q HA 0.755 5.095 4.340 0.000 0.000 0.282 104 Q C -1.070 175.083 176.000 0.254 0.000 0.932 104 Q CA -1.014 54.746 55.803 -0.070 0.000 0.816 104 Q CB 1.964 30.457 28.738 -0.409 0.000 1.506 104 Q HN 0.869 nan 8.270 nan 0.000 0.399 105 G N -0.365 108.627 108.800 0.319 0.000 2.337 105 G HA2 0.456 4.416 3.960 0.000 0.000 0.298 105 G HA3 0.456 4.416 3.960 0.000 0.000 0.298 105 G C -1.369 173.692 174.900 0.268 0.000 1.335 105 G CA -0.188 45.120 45.100 0.347 0.000 0.875 105 G HN 0.886 nan 8.290 nan 0.000 0.579 106 c N -0.989 117.627 118.600 0.027 0.000 2.848 106 c HA 1.115 5.685 4.570 0.000 0.000 0.317 106 c C 0.582 174.491 174.090 -0.301 0.000 1.260 106 c CA 0.291 56.496 56.329 -0.206 0.000 1.656 106 c CB 1.263 43.599 42.510 -0.291 0.000 2.174 106 c HN 2.168 nan 8.230 nan 0.000 0.479 107 G N 0.728 109.237 108.800 -0.485 0.000 2.405 107 G HA2 0.283 4.244 3.960 0.000 0.000 0.303 107 G HA3 0.283 4.244 3.960 0.000 0.000 0.303 107 G C -0.340 174.557 174.900 -0.004 0.000 1.644 107 G CA -0.311 44.681 45.100 -0.180 0.000 0.899 107 G HN 0.840 nan 8.290 nan 0.000 0.667 108 K N -0.527 119.982 120.400 0.182 0.000 2.148 108 K HA -0.069 4.252 4.320 0.000 0.000 0.204 108 K C 0.362 177.051 176.600 0.149 0.000 1.050 108 K CA 0.784 57.199 56.287 0.214 0.000 0.942 108 K CB -0.026 32.576 32.500 0.170 0.000 0.724 108 K HN 0.528 nan 8.250 nan 0.000 0.446 109 H N 0.640 119.727 119.070 0.029 0.000 2.589 109 H HA 0.386 4.942 4.556 0.000 0.000 0.335 109 H C -1.565 173.777 175.328 0.023 0.000 1.019 109 H CA -0.750 55.289 56.048 -0.014 0.000 1.213 109 H CB 1.051 30.789 29.762 -0.041 0.000 1.472 109 H HN -0.077 nan 8.280 nan 0.000 0.508 110 K N 4.182 124.804 120.400 0.370 0.000 2.274 110 K HA 0.460 4.780 4.320 0.000 0.000 0.262 110 K C -0.992 175.674 176.600 0.111 0.000 0.961 110 K CA -0.920 55.441 56.287 0.123 0.000 0.833 110 K CB 2.362 35.009 32.500 0.244 0.000 1.102 110 K HN 0.205 nan 8.250 nan 0.000 0.436 111 V N 4.779 124.591 119.914 -0.170 0.000 2.334 111 V HA 0.377 4.497 4.120 0.000 0.000 0.281 111 V C -0.884 175.171 176.094 -0.064 0.000 1.016 111 V CA -0.772 61.486 62.300 -0.069 0.000 0.832 111 V CB 0.195 31.936 31.823 -0.138 0.000 0.999 111 V HN 0.554 nan 8.190 nan 0.000 0.439 112 F N 4.680 124.766 119.950 0.227 0.000 2.420 112 F HA 0.536 5.063 4.527 0.000 0.000 0.342 112 F C -0.194 175.860 175.800 0.424 0.000 1.113 112 F CA -0.577 57.639 58.000 0.359 0.000 1.059 112 F CB 1.452 40.679 39.000 0.379 0.000 1.128 112 F HN 0.490 nan 8.300 nan 0.000 0.475 113 Y N 3.873 124.467 120.300 0.490 0.000 2.516 113 Y HA 0.380 4.930 4.550 0.000 0.000 0.329 113 Y C -1.173 174.905 175.900 0.297 0.000 1.095 113 Y CA -1.516 56.793 58.100 0.348 0.000 1.213 113 Y CB -0.079 38.583 38.460 0.336 0.000 1.109 113 Y HN 0.737 nan 8.280 nan 0.000 0.630 114 E N -0.375 120.020 120.200 0.325 0.000 2.459 114 E HA 0.872 5.222 4.350 0.000 0.000 0.275 114 E C 0.470 177.127 176.600 0.094 0.000 0.987 114 E CA -0.670 55.814 56.400 0.140 0.000 0.828 114 E CB 1.389 31.212 29.700 0.205 0.000 1.428 114 E HN 0.377 nan 8.360 nan 0.000 0.457 115 G N -0.513 108.302 108.800 0.025 0.000 2.612 115 G HA2 -0.299 3.661 3.960 0.000 0.000 0.200 115 G HA3 -0.299 3.661 3.960 0.000 0.000 0.200 115 G C 1.056 175.896 174.900 -0.101 0.000 1.053 115 G CA 0.278 45.378 45.100 -0.001 0.000 0.707 115 G HN 1.038 nan 8.290 nan 0.000 0.497 116 V N 2.177 121.925 119.914 -0.277 0.000 2.439 116 V HA -0.186 3.934 4.120 0.000 0.000 0.253 116 V C 2.265 178.103 176.094 -0.428 0.000 1.074 116 V CA 3.069 65.025 62.300 -0.574 0.000 1.076 116 V CB -0.509 30.693 31.823 -1.036 0.000 0.664 116 V HN 0.516 nan 8.190 nan 0.000 0.461 117 N N -1.084 117.493 118.700 -0.205 0.000 2.519 117 N HA -0.137 4.603 4.740 0.000 0.000 0.186 117 N C 0.428 176.034 175.510 0.161 0.000 1.062 117 N CA 1.100 54.167 53.050 0.028 0.000 0.910 117 N CB -0.134 38.386 38.487 0.054 0.000 0.958 117 N HN 0.768 nan 8.380 nan 0.000 0.445 118 W N 1.854 123.117 121.300 -0.062 0.000 1.759 118 W HA 0.402 5.062 4.660 0.000 0.000 0.291 118 W C -0.813 175.671 176.519 -0.059 0.000 0.855 118 W CA -0.988 56.310 57.345 -0.079 0.000 2.167 118 W CB -0.599 28.766 29.460 -0.159 0.000 2.351 118 W HN -0.333 nan 8.180 nan 0.000 0.423 119 S N 2.660 118.557 115.700 0.327 0.000 2.722 119 S HA 0.388 4.858 4.470 0.000 0.000 0.292 119 S C -1.235 173.550 174.600 0.308 0.000 1.135 119 S CA -0.976 57.353 58.200 0.216 0.000 1.003 119 S CB 1.841 65.134 63.200 0.155 0.000 1.067 119 S HN 0.064 nan 8.310 nan 0.000 0.546 120 P HA -0.254 nan 4.420 nan 0.000 0.218 120 P C 1.130 178.569 177.300 0.232 0.000 1.150 120 P CA 1.643 64.871 63.100 0.213 0.000 0.841 120 P CB -0.106 31.688 31.700 0.158 0.000 0.784 121 H N 1.034 120.205 119.070 0.168 0.000 2.289 121 H HA -0.108 4.448 4.556 0.000 0.000 0.296 121 H C 1.931 177.300 175.328 0.069 0.000 1.091 121 H CA 2.189 58.297 56.048 0.100 0.000 1.274 121 H CB -1.027 28.797 29.762 0.105 0.000 1.364 121 H HN 0.036 nan 8.280 nan 0.000 0.490 122 A N 0.891 123.753 122.820 0.071 0.000 2.159 122 A HA -0.081 4.239 4.320 0.000 0.000 0.222 122 A C 1.834 179.309 177.584 -0.181 0.000 1.163 122 A CA 1.672 53.642 52.037 -0.112 0.000 0.664 122 A CB -1.506 17.448 19.000 -0.076 0.000 0.803 122 A HN 1.234 nan 8.150 nan 0.000 0.470 123 A N -1.748 121.032 122.820 -0.067 0.000 2.596 123 A HA -0.191 4.130 4.320 0.000 0.000 0.300 123 A C 0.266 177.801 177.584 -0.082 0.000 1.495 123 A CA 1.228 53.237 52.037 -0.046 0.000 0.769 123 A CB -2.272 16.669 19.000 -0.098 0.000 1.047 123 A HN 0.610 nan 8.150 nan 0.000 0.436 124 I N 0.029 120.541 120.570 -0.096 0.000 2.499 124 I HA 0.431 4.601 4.170 0.000 0.000 0.296 124 I C 0.475 176.610 176.117 0.029 0.000 0.992 124 I CA -0.426 60.741 61.300 -0.221 0.000 1.297 124 I CB 1.520 39.148 38.000 -0.620 0.000 1.410 124 I HN 0.582 nan 8.210 nan 0.000 0.507 125 N N 5.012 123.742 118.700 0.050 0.000 2.629 125 N HA 0.214 4.954 4.740 0.000 0.000 0.277 125 N C -1.597 174.020 175.510 0.178 0.000 1.188 125 N CA -0.486 52.730 53.050 0.277 0.000 0.835 125 N CB 1.088 39.660 38.487 0.143 0.000 1.420 125 N HN 0.482 nan 8.380 nan 0.000 0.542 126 c N 4.161 122.977 118.600 0.360 0.000 2.842 126 c HA 0.456 5.026 4.570 0.000 0.000 0.311 126 c C -0.350 174.008 174.090 0.446 0.000 1.312 126 c CA -0.260 56.163 56.329 0.156 0.000 1.651 126 c CB -2.293 40.090 42.510 -0.211 0.000 1.826 126 c HN 0.868 nan 8.230 nan 0.000 0.491 127 Y N -0.302 120.125 120.300 0.211 0.000 4.937 127 Y HA -0.162 4.388 4.550 0.000 0.000 0.256 127 Y C 0.474 176.402 175.900 0.048 0.000 0.944 127 Y CA 0.951 59.157 58.100 0.177 0.000 1.947 127 Y CB -1.224 37.447 38.460 0.353 0.000 1.429 127 Y HN 0.619 nan 8.280 nan 0.000 0.597 128 R N 0.544 121.136 120.500 0.153 0.000 2.515 128 R HA 0.551 4.891 4.340 0.000 0.000 0.291 128 R C 0.162 176.449 176.300 -0.021 0.000 1.046 128 R CA -0.702 55.315 56.100 -0.138 0.000 0.914 128 R CB 1.341 31.208 30.300 -0.722 0.000 1.191 128 R HN 0.004 nan 8.270 nan 0.000 0.435 129 K N 1.953 122.332 120.400 -0.036 0.000 2.031 129 K HA 0.100 4.420 4.320 0.000 0.000 0.205 129 K C 0.142 176.790 176.600 0.080 0.000 1.049 129 K CA 1.120 57.436 56.287 0.047 0.000 0.939 129 K CB 0.145 32.656 32.500 0.017 0.000 0.717 129 K HN 0.491 nan 8.250 nan 0.000 0.438 130 N N -0.071 118.609 118.700 -0.034 0.000 2.621 130 N HA 0.033 4.773 4.740 0.000 0.000 0.237 130 N C -0.791 174.650 175.510 -0.116 0.000 0.997 130 N CA -0.330 52.716 53.050 -0.006 0.000 0.918 130 N CB 0.263 38.736 38.487 -0.022 0.000 1.122 130 N HN 0.117 nan 8.380 nan 0.000 0.510 131 W N 1.922 123.148 121.300 -0.123 0.000 2.800 131 W HA 0.045 4.706 4.660 0.000 0.000 0.249 131 W C 1.941 178.268 176.519 -0.320 0.000 1.294 131 W CA 0.220 57.396 57.345 -0.282 0.000 1.402 131 W CB -0.123 29.061 29.460 -0.461 0.000 1.126 131 W HN 0.410 nan 8.180 nan 0.000 0.652 132 T N 0.091 114.618 114.554 -0.045 0.000 2.620 132 T HA -0.344 4.006 4.350 0.000 0.000 0.267 132 T C 1.193 175.841 174.700 -0.087 0.000 1.044 132 T CA 2.154 64.210 62.100 -0.072 0.000 1.161 132 T CB -0.573 68.281 68.868 -0.024 0.000 0.862 132 T HN 0.140 nan 8.240 nan 0.000 0.438 133 D N 0.570 120.915 120.400 -0.091 0.000 2.106 133 D HA -0.098 4.543 4.640 0.000 0.000 0.191 133 D C 2.046 178.291 176.300 -0.091 0.000 0.997 133 D CA 1.081 55.031 54.000 -0.083 0.000 0.834 133 D CB -0.295 40.448 40.800 -0.095 0.000 0.956 133 D HN 0.362 nan 8.370 nan 0.000 0.448 134 I N 0.233 120.719 120.570 -0.140 0.000 2.163 134 I HA -0.287 3.883 4.170 0.000 0.000 0.243 134 I C 2.509 178.590 176.117 -0.060 0.000 1.085 134 I CA 1.162 62.398 61.300 -0.106 0.000 1.347 134 I CB -0.583 37.313 38.000 -0.174 0.000 1.044 134 I HN 0.129 nan 8.210 nan 0.000 0.408 135 K N 1.430 121.741 120.400 -0.149 0.000 2.034 135 K HA -0.240 4.080 4.320 0.000 0.000 0.214 135 K C 2.285 178.871 176.600 -0.023 0.000 1.051 135 K CA 1.576 57.779 56.287 -0.140 0.000 0.931 135 K CB -0.235 32.134 32.500 -0.219 0.000 0.715 135 K HN 0.258 nan 8.250 nan 0.000 0.446 136 L N 1.123 122.322 121.223 -0.040 0.000 1.951 136 L HA -0.333 4.007 4.340 0.000 0.000 0.222 136 L C 1.825 178.675 176.870 -0.032 0.000 1.078 136 L CA 2.467 57.294 54.840 -0.023 0.000 0.778 136 L CB -0.733 41.315 42.059 -0.018 0.000 0.893 136 L HN 0.401 nan 8.230 nan 0.000 0.436 137 N N -0.953 117.735 118.700 -0.020 0.000 2.149 137 N HA -0.262 4.478 4.740 0.000 0.000 0.188 137 N C 1.606 177.091 175.510 -0.041 0.000 1.019 137 N CA 1.615 54.648 53.050 -0.030 0.000 0.857 137 N CB -0.354 38.128 38.487 -0.009 0.000 0.997 137 N HN 0.337 nan 8.380 nan 0.000 0.426 138 F N 1.999 121.877 119.950 -0.121 0.000 2.069 138 F HA -0.232 4.295 4.527 0.000 0.000 0.298 138 F C 2.303 177.923 175.800 -0.300 0.000 1.113 138 F CA 1.487 59.401 58.000 -0.143 0.000 1.214 138 F CB -0.310 38.652 39.000 -0.063 0.000 0.978 138 F HN 0.006 nan 8.300 nan 0.000 0.474 139 Q N 0.785 120.398 119.800 -0.312 0.000 2.061 139 Q HA -0.269 4.071 4.340 0.000 0.000 0.204 139 Q C 2.316 177.794 176.000 -0.871 0.000 0.984 139 Q CA 1.948 57.312 55.803 -0.731 0.000 0.846 139 Q CB -0.783 27.718 28.738 -0.394 0.000 0.902 139 Q HN 0.496 nan 8.270 nan 0.000 0.421 140 K N 0.586 120.743 120.400 -0.404 0.000 2.059 140 K HA -0.220 4.100 4.320 0.000 0.000 0.212 140 K C 1.766 178.175 176.600 -0.319 0.000 1.050 140 K CA 1.886 58.028 56.287 -0.242 0.000 0.927 140 K CB 0.001 32.427 32.500 -0.124 0.000 0.714 140 K HN 0.172 nan 8.250 nan 0.000 0.447 141 N N 0.150 118.609 118.700 -0.402 0.000 2.135 141 N HA -0.079 4.661 4.740 0.000 0.000 0.186 141 N C 1.622 176.794 175.510 -0.564 0.000 1.027 141 N CA 1.012 53.815 53.050 -0.412 0.000 0.849 141 N CB -0.049 38.221 38.487 -0.363 0.000 1.002 141 N HN 0.062 nan 8.380 nan 0.000 0.425 142 I N 0.599 120.686 120.570 -0.806 0.000 2.145 142 I HA -0.308 3.862 4.170 0.000 0.000 0.244 142 I C 1.633 177.434 176.117 -0.526 0.000 1.075 142 I CA 1.593 62.424 61.300 -0.781 0.000 1.332 142 I CB -1.208 36.090 38.000 -1.170 0.000 1.033 142 I HN 0.174 nan 8.210 nan 0.000 0.410 143 Y N 0.954 120.973 120.300 -0.468 0.000 2.114 143 Y HA -0.216 4.334 4.550 0.000 0.000 0.284 143 Y C 2.698 178.463 175.900 -0.224 0.000 1.143 143 Y CA 1.204 59.105 58.100 -0.332 0.000 1.135 143 Y CB -1.232 37.067 38.460 -0.268 0.000 0.980 143 Y HN 0.314 nan 8.280 nan 0.000 0.499 144 E N 0.042 120.180 120.200 -0.104 0.000 2.021 144 E HA -0.227 4.124 4.350 0.000 0.000 0.200 144 E C 2.060 178.538 176.600 -0.203 0.000 1.015 144 E CA 1.581 57.905 56.400 -0.127 0.000 0.824 144 E CB -0.231 29.374 29.700 -0.158 0.000 0.762 144 E HN 0.182 nan 8.360 nan 0.000 0.454 145 L N 0.880 121.842 121.223 -0.435 0.000 2.079 145 L HA -0.166 4.174 4.340 0.000 0.000 0.210 145 L C 2.520 179.154 176.870 -0.393 0.000 1.081 145 L CA 1.981 56.398 54.840 -0.705 0.000 0.752 145 L CB -1.521 39.486 42.059 -1.755 0.000 0.896 145 L HN 0.286 nan 8.230 nan 0.000 0.433 146 A N -0.738 121.996 122.820 -0.143 0.000 1.933 146 A HA -0.172 4.148 4.320 0.000 0.000 0.218 146 A C 2.319 180.027 177.584 0.207 0.000 1.175 146 A CA 1.681 53.880 52.037 0.271 0.000 0.628 146 A CB -0.725 18.515 19.000 0.401 0.000 0.814 146 A HN 0.542 nan 8.150 nan 0.000 0.444 147 S N -1.190 114.573 115.700 0.105 0.000 2.660 147 S HA 0.029 4.499 4.470 0.000 0.000 0.223 147 S C 1.098 175.743 174.600 0.075 0.000 0.963 147 S CA 0.813 59.068 58.200 0.092 0.000 0.932 147 S CB -0.150 63.092 63.200 0.068 0.000 0.775 147 S HN 0.687 nan 8.310 nan 0.000 0.531 148 Q N 0.117 119.958 119.800 0.069 0.000 2.113 148 Q HA 0.305 4.645 4.340 0.000 0.000 0.225 148 Q C -0.425 175.644 176.000 0.115 0.000 0.786 148 Q CA -0.106 55.737 55.803 0.066 0.000 0.989 148 Q CB 1.257 30.003 28.738 0.013 0.000 1.174 148 Q HN 0.472 nan 8.270 nan 0.000 0.470 149 S N -0.728 115.081 115.700 0.182 0.000 2.689 149 S HA 0.301 4.771 4.470 0.000 0.000 0.306 149 S C -0.033 174.728 174.600 0.268 0.000 1.104 149 S CA -0.617 57.733 58.200 0.250 0.000 0.973 149 S CB 1.506 64.940 63.200 0.389 0.000 1.121 149 S HN 0.267 nan 8.310 nan 0.000 0.523 150 H N -0.762 118.405 119.070 0.160 0.000 2.545 150 H HA 0.413 4.969 4.556 0.000 0.000 0.283 150 H C -0.130 175.297 175.328 0.164 0.000 0.997 150 H CA 0.415 56.543 56.048 0.133 0.000 1.269 150 H CB 0.034 29.848 29.762 0.087 0.000 1.451 150 H HN 0.558 nan 8.280 nan 0.000 0.508 151 c N 2.204 120.879 118.600 0.126 0.000 2.529 151 c HA 0.724 5.294 4.570 0.000 0.000 0.329 151 c C -0.622 173.568 174.090 0.166 0.000 1.194 151 c CA -0.684 55.735 56.329 0.151 0.000 1.779 151 c CB 0.688 43.329 42.510 0.219 0.000 2.322 151 c HN 0.674 nan 8.230 nan 0.000 0.500 152 M N 1.359 121.014 119.600 0.092 0.000 2.471 152 M HA 0.752 5.232 4.480 0.000 0.000 0.284 152 M C -0.911 175.151 176.300 -0.397 0.000 1.203 152 M CA -0.218 54.906 55.300 -0.294 0.000 0.915 152 M CB 1.915 34.240 32.600 -0.459 0.000 1.734 152 M HN 0.559 nan 8.290 nan 0.000 0.485 153 S N 1.920 117.278 115.700 -0.570 0.000 2.537 153 S HA 0.578 5.048 4.470 0.000 0.000 0.271 153 S C -1.540 172.693 174.600 -0.612 0.000 1.148 153 S CA -0.956 56.868 58.200 -0.626 0.000 0.868 153 S CB 1.985 64.592 63.200 -0.990 0.000 1.115 153 S HN 1.056 nan 8.310 nan 0.000 0.461 154 L N 3.953 124.793 121.223 -0.638 0.000 2.439 154 L HA 0.587 4.927 4.340 0.000 0.000 0.269 154 L C -1.057 175.252 176.870 -0.935 0.000 1.179 154 L CA -0.157 54.108 54.840 -0.958 0.000 0.828 154 L CB 1.157 42.737 42.059 -0.798 0.000 1.106 154 L HN 0.648 nan 8.230 nan 0.000 0.467 155 V N 6.270 125.646 119.914 -0.897 0.000 2.304 155 V HA 0.164 4.284 4.120 0.000 0.000 0.278 155 V C 1.010 176.807 176.094 -0.495 0.000 1.018 155 V CA -0.717 60.958 62.300 -1.043 0.000 0.814 155 V CB 0.978 32.378 31.823 -0.704 0.000 1.021 155 V HN 0.889 nan 8.190 nan 0.000 0.440 156 N N 3.369 121.898 118.700 -0.286 0.000 2.515 156 N HA 0.097 4.837 4.740 0.000 0.000 0.185 156 N C 0.206 175.694 175.510 -0.036 0.000 1.109 156 N CA 0.709 53.686 53.050 -0.123 0.000 0.903 156 N CB 0.931 39.392 38.487 -0.043 0.000 0.969 156 N HN 0.639 nan 8.380 nan 0.000 0.450 157 A N 0.748 123.584 122.820 0.026 0.000 2.532 157 A HA 0.541 4.862 4.320 0.000 0.000 0.296 157 A C -1.124 176.512 177.584 0.087 0.000 1.058 157 A CA -1.023 51.045 52.037 0.053 0.000 0.729 157 A CB 0.802 19.848 19.000 0.077 0.000 1.285 157 A HN 0.246 nan 8.150 nan 0.000 0.396 158 L N -0.616 120.642 121.223 0.058 0.000 2.354 158 L HA 0.739 5.079 4.340 0.000 0.000 0.264 158 L C -0.819 176.117 176.870 0.110 0.000 1.008 158 L CA -0.895 53.998 54.840 0.089 0.000 0.819 158 L CB 1.718 43.812 42.059 0.059 0.000 1.339 158 L HN 0.569 nan 8.230 nan 0.000 0.420 159 D N 2.826 123.302 120.400 0.126 0.000 2.502 159 D HA 0.138 4.778 4.640 0.000 0.000 0.249 159 D C -0.335 176.063 176.300 0.164 0.000 1.188 159 D CA 0.799 54.874 54.000 0.125 0.000 0.890 159 D CB 0.558 41.425 40.800 0.112 0.000 1.140 159 D HN 0.696 nan 8.370 nan 0.000 0.505 160 K N 0.278 120.769 120.400 0.151 0.000 2.495 160 K HA 0.670 4.990 4.320 0.000 0.000 0.268 160 K C -1.279 175.405 176.600 0.140 0.000 1.008 160 K CA -0.933 55.464 56.287 0.183 0.000 0.882 160 K CB 1.848 34.448 32.500 0.166 0.000 1.443 160 K HN 0.225 nan 8.250 nan 0.000 0.447 161 T N 0.581 115.211 114.554 0.128 0.000 3.031 161 T HA 0.477 4.828 4.350 0.000 0.000 0.305 161 T C -1.355 173.303 174.700 -0.069 0.000 0.985 161 T CA -0.690 61.447 62.100 0.063 0.000 1.008 161 T CB 0.496 69.454 68.868 0.149 0.000 1.005 161 T HN 0.421 nan 8.240 nan 0.000 0.444 162 I N 6.786 127.292 120.570 -0.107 0.000 2.392 162 I HA 0.530 4.700 4.170 0.000 0.000 0.295 162 I C -1.647 174.369 176.117 -0.167 0.000 0.985 162 I CA -2.352 58.810 61.300 -0.229 0.000 1.221 162 I CB 1.376 39.166 38.000 -0.351 0.000 1.366 162 I HN 0.561 nan 8.210 nan 0.000 0.467 163 P HA 0.146 nan 4.420 nan 0.000 0.271 163 P C 0.605 177.861 177.300 -0.074 0.000 1.244 163 P CA -0.179 62.843 63.100 -0.129 0.000 0.793 163 P CB 0.859 32.475 31.700 -0.139 0.000 0.984 164 L N 0.020 121.217 121.223 -0.043 0.000 2.162 164 L HA -0.144 4.196 4.340 0.000 0.000 0.205 164 L C 2.509 179.374 176.870 -0.008 0.000 1.086 164 L CA 0.990 55.820 54.840 -0.016 0.000 0.778 164 L CB -1.010 41.044 42.059 -0.008 0.000 0.928 164 L HN 0.247 nan 8.230 nan 0.000 0.446 165 Q N 0.448 120.238 119.800 -0.017 0.000 2.135 165 Q HA -0.103 4.237 4.340 0.000 0.000 0.204 165 Q C 1.039 177.039 176.000 0.001 0.000 0.981 165 Q CA 0.827 56.624 55.803 -0.010 0.000 0.856 165 Q CB -0.931 27.798 28.738 -0.016 0.000 0.902 165 Q HN 0.323 nan 8.270 nan 0.000 0.425 166 V N 0.493 120.408 119.914 0.001 0.000 2.686 166 V HA 0.378 4.498 4.120 0.000 0.000 0.295 166 V C -0.246 175.909 176.094 0.100 0.000 1.055 166 V CA 0.376 62.701 62.300 0.042 0.000 1.050 166 V CB 1.565 33.402 31.823 0.024 0.000 0.984 166 V HN 0.384 nan 8.190 nan 0.000 0.482 167 T N 5.071 119.711 114.554 0.143 0.000 2.909 167 T HA 0.699 5.049 4.350 0.000 0.000 0.299 167 T C -0.173 174.620 174.700 0.155 0.000 1.073 167 T CA -0.089 62.103 62.100 0.153 0.000 0.999 167 T CB 1.319 70.231 68.868 0.073 0.000 1.098 167 T HN 1.727 nan 8.240 nan 0.000 0.477 168 A N 2.360 125.237 122.820 0.095 0.000 2.598 168 A HA 0.489 4.809 4.320 0.000 0.000 0.239 168 A C 0.899 178.433 177.584 -0.083 0.000 1.032 168 A CA 0.594 52.550 52.037 -0.134 0.000 0.760 168 A CB -0.704 18.228 19.000 -0.113 0.000 0.946 168 A HN 1.278 nan 8.150 nan 0.000 0.512 169 G N 0.306 109.021 108.800 -0.143 0.000 2.432 169 G HA2 0.597 4.557 3.960 0.000 0.000 0.331 169 G HA3 0.597 4.557 3.960 0.000 0.000 0.331 169 G C -0.304 174.606 174.900 0.018 0.000 1.170 169 G CA 0.278 45.357 45.100 -0.034 0.000 0.943 169 G HN 1.067 nan 8.290 nan 0.000 0.483 170 T N -1.248 113.364 114.554 0.097 0.000 2.907 170 T HA 0.761 5.111 4.350 0.000 0.000 0.292 170 T C -0.397 174.447 174.700 0.241 0.000 1.043 170 T CA -0.055 62.146 62.100 0.169 0.000 1.003 170 T CB 1.577 70.508 68.868 0.106 0.000 1.084 170 T HN 1.331 nan 8.240 nan 0.000 0.483 171 A N 1.785 124.793 122.820 0.313 0.000 2.454 171 A HA 0.770 5.090 4.320 0.000 0.000 0.302 171 A C 1.152 178.804 177.584 0.114 0.000 1.079 171 A CA -0.200 52.008 52.037 0.286 0.000 0.731 171 A CB 1.182 20.501 19.000 0.532 0.000 1.299 171 A HN 1.064 nan 8.150 nan 0.000 0.413 172 G N 1.129 109.948 108.800 0.032 0.000 2.453 172 G HA2 -0.201 3.760 3.960 0.000 0.000 0.215 172 G HA3 -0.201 3.760 3.960 0.000 0.000 0.215 172 G C 1.065 175.928 174.900 -0.061 0.000 1.201 172 G CA 1.168 46.257 45.100 -0.019 0.000 0.784 172 G HN 0.866 nan 8.290 nan 0.000 0.545 173 N N 0.203 118.822 118.700 -0.136 0.000 2.205 173 N HA -0.125 4.615 4.740 0.000 0.000 0.186 173 N C 1.128 176.572 175.510 -0.110 0.000 1.015 173 N CA 0.911 53.878 53.050 -0.139 0.000 0.862 173 N CB -0.841 37.516 38.487 -0.216 0.000 0.986 173 N HN 0.206 nan 8.380 nan 0.000 0.429 174 c N 2.401 120.948 118.600 -0.089 0.000 3.305 174 c HA 0.216 4.786 4.570 0.000 0.000 0.566 174 c C 0.960 174.999 174.090 -0.085 0.000 1.178 174 c CA -0.547 55.706 56.329 -0.126 0.000 1.317 174 c CB -2.967 39.436 42.510 -0.178 0.000 1.634 174 c HN 0.330 nan 8.230 nan 0.000 0.643 175 N N 1.022 119.668 118.700 -0.090 0.000 1.161 175 N HA -0.245 4.495 4.740 0.000 0.000 0.111 175 N C 0.009 175.500 175.510 -0.033 0.000 0.779 175 N CA 1.278 54.285 53.050 -0.072 0.000 0.845 175 N CB -0.583 37.849 38.487 -0.092 0.000 1.034 175 N HN 0.570 nan 8.380 nan 0.000 0.629 176 N N 0.825 119.513 118.700 -0.019 0.000 2.806 176 N HA 0.235 4.975 4.740 0.000 0.000 0.315 176 N C -0.793 174.741 175.510 0.041 0.000 1.738 176 N CA 0.378 53.436 53.050 0.012 0.000 0.993 176 N CB 0.271 38.762 38.487 0.006 0.000 1.324 176 N HN 0.494 nan 8.380 nan 0.000 0.493 177 S N -1.244 114.498 115.700 0.070 0.000 4.310 177 S HA 0.510 4.980 4.470 0.000 0.000 0.230 177 S C -0.925 173.833 174.600 0.263 0.000 1.101 177 S CA -0.462 57.812 58.200 0.123 0.000 1.153 177 S CB 1.576 64.815 63.200 0.064 0.000 1.962 177 S HN 0.013 nan 8.310 nan 0.000 0.593 178 F N 0.190 120.148 119.950 0.015 0.000 2.877 178 F HA 0.623 5.150 4.527 0.000 0.000 0.319 178 F C -1.492 174.320 175.800 0.021 0.000 1.174 178 F CA -1.167 56.860 58.000 0.046 0.000 0.903 178 F CB 0.869 39.913 39.000 0.074 0.000 1.357 178 F HN 0.703 nan 8.300 nan 0.000 0.472 179 L N 2.185 123.178 121.223 -0.384 0.000 2.476 179 L HA 0.179 4.519 4.340 0.000 0.000 0.264 179 L C 0.982 177.922 176.870 0.118 0.000 1.224 179 L CA 0.183 54.947 54.840 -0.127 0.000 0.821 179 L CB 0.457 42.476 42.059 -0.066 0.000 1.101 179 L HN 0.687 nan 8.230 nan 0.000 0.488 180 K N 0.323 120.762 120.400 0.066 0.000 2.202 180 K HA -0.053 4.267 4.320 0.000 0.000 0.201 180 K C 1.622 178.264 176.600 0.069 0.000 1.051 180 K CA 0.300 56.623 56.287 0.060 0.000 0.977 180 K CB 0.126 32.633 32.500 0.012 0.000 0.792 180 K HN 0.503 nan 8.250 nan 0.000 0.469 181 N N 0.579 119.315 118.700 0.061 0.000 2.143 181 N HA 0.003 4.743 4.740 0.000 0.000 0.190 181 N C -2.172 173.378 175.510 0.066 0.000 1.058 181 N CA 0.354 53.395 53.050 -0.015 0.000 0.860 181 N CB -0.950 37.414 38.487 -0.205 0.000 1.044 181 N HN -0.142 nan 8.380 nan 0.000 0.445 182 P HA 0.155 nan 4.420 nan 0.000 0.264 182 P C -1.461 176.024 177.300 0.309 0.000 1.229 182 P CA 0.106 63.328 63.100 0.202 0.000 0.780 182 P CB 0.422 32.291 31.700 0.283 0.000 0.808 183 A N 4.975 127.914 122.820 0.197 0.000 2.276 183 A HA 0.394 4.714 4.320 0.000 0.000 0.300 183 A C -0.214 177.368 177.584 -0.004 0.000 1.235 183 A CA -0.550 51.570 52.037 0.138 0.000 0.867 183 A CB -0.080 19.007 19.000 0.146 0.000 1.137 183 A HN 0.486 nan 8.150 nan 0.000 0.527 184 L N 2.843 123.889 121.223 -0.295 0.000 2.417 184 L HA 0.566 4.906 4.340 0.000 0.000 0.268 184 L C -1.038 175.623 176.870 -0.349 0.000 1.158 184 L CA 0.332 54.923 54.840 -0.415 0.000 0.819 184 L CB -0.021 41.512 42.059 -0.877 0.000 1.112 184 L HN 0.611 nan 8.230 nan 0.000 0.458 185 Y N 1.341 121.645 120.300 0.006 0.000 2.521 185 Y HA 0.571 5.121 4.550 0.000 0.000 0.332 185 Y C -0.025 175.908 175.900 0.055 0.000 1.121 185 Y CA -0.562 57.556 58.100 0.030 0.000 1.037 185 Y CB 2.244 40.719 38.460 0.025 0.000 1.330 185 Y HN 0.732 nan 8.280 nan 0.000 0.452 186 T N -0.589 114.064 114.554 0.164 0.000 2.816 186 T HA 0.767 5.117 4.350 0.000 0.000 0.299 186 T C -1.387 173.312 174.700 -0.003 0.000 1.230 186 T CA -1.148 60.969 62.100 0.028 0.000 1.007 186 T CB 2.521 71.352 68.868 -0.062 0.000 1.289 186 T HN 0.615 nan 8.240 nan 0.000 0.508 187 Q N -0.307 119.450 119.800 -0.072 0.000 2.340 187 Q HA 0.506 4.846 4.340 0.000 0.000 0.276 187 Q C -1.021 174.927 176.000 -0.086 0.000 1.048 187 Q CA -0.937 54.834 55.803 -0.054 0.000 0.832 187 Q CB 2.093 30.811 28.738 -0.034 0.000 1.373 187 Q HN 0.796 nan 8.270 nan 0.000 0.409 188 E N 1.737 121.901 120.200 -0.060 0.000 2.493 188 E HA 0.182 4.533 4.350 0.000 0.000 0.255 188 E C -1.342 175.217 176.600 -0.068 0.000 0.999 188 E CA 0.066 56.428 56.400 -0.063 0.000 0.934 188 E CB 1.001 30.677 29.700 -0.040 0.000 0.940 188 E HN 0.476 nan 8.360 nan 0.000 0.473 189 V N 4.949 124.811 119.914 -0.086 0.000 2.697 189 V HA 0.397 4.517 4.120 0.000 0.000 0.300 189 V C -1.834 174.208 176.094 -0.086 0.000 1.115 189 V CA -0.802 61.449 62.300 -0.081 0.000 0.912 189 V CB 1.946 33.713 31.823 -0.092 0.000 1.024 189 V HN 0.530 nan 8.190 nan 0.000 0.431 190 K N 9.214 129.574 120.400 -0.067 0.000 2.559 190 K HA 0.662 4.983 4.320 0.000 0.000 0.249 190 K C -2.057 174.506 176.600 -0.061 0.000 0.958 190 K CA -2.516 53.732 56.287 -0.065 0.000 0.901 190 K CB 2.150 34.621 32.500 -0.049 0.000 1.124 190 K HN 0.427 nan 8.250 nan 0.000 0.437 191 P HA -0.160 nan 4.420 nan 0.000 0.216 191 P C 0.604 177.873 177.300 -0.051 0.000 1.153 191 P CA 1.157 64.215 63.100 -0.070 0.000 0.848 191 P CB 0.304 31.942 31.700 -0.104 0.000 0.787 192 S N 1.539 117.209 115.700 -0.051 0.000 2.389 192 S HA -0.220 4.250 4.470 0.000 0.000 0.229 192 S C 1.644 176.226 174.600 -0.029 0.000 1.048 192 S CA 1.644 59.822 58.200 -0.038 0.000 1.117 192 S CB -1.431 61.748 63.200 -0.036 0.000 1.020 192 S HN 0.396 nan 8.310 nan 0.000 0.430 193 E N 1.406 121.589 120.200 -0.029 0.000 2.438 193 E HA 0.145 4.495 4.350 0.000 0.000 0.192 193 E C -0.020 176.567 176.600 -0.021 0.000 1.110 193 E CA -0.228 56.159 56.400 -0.022 0.000 0.893 193 E CB -0.595 29.093 29.700 -0.021 0.000 0.990 193 E HN 0.519 nan 8.360 nan 0.000 0.490 194 N N 1.748 120.433 118.700 -0.023 0.000 2.705 194 N HA -0.196 4.544 4.740 0.000 0.000 0.255 194 N C -1.128 174.371 175.510 -0.018 0.000 1.008 194 N CA 0.494 53.532 53.050 -0.019 0.000 0.742 194 N CB -0.304 38.176 38.487 -0.012 0.000 0.906 194 N HN -0.110 nan 8.380 nan 0.000 0.541 195 K N 1.347 121.732 120.400 -0.025 0.000 2.530 195 K HA 0.410 4.730 4.320 0.000 0.000 0.230 195 K C -1.237 175.346 176.600 -0.028 0.000 1.002 195 K CA -0.613 55.661 56.287 -0.023 0.000 1.014 195 K CB 0.057 32.543 32.500 -0.025 0.000 1.286 195 K HN 0.302 nan 8.250 nan 0.000 0.480 196 c N 2.340 120.929 118.600 -0.017 0.000 2.330 196 c HA 0.743 5.314 4.570 0.000 0.000 0.344 196 c C 1.522 175.608 174.090 -0.007 0.000 1.273 196 c CA -1.085 55.236 56.329 -0.013 0.000 1.879 196 c CB 0.510 43.025 42.510 0.009 0.000 2.376 196 c HN 0.875 nan 8.230 nan 0.000 0.534 197 G N 1.774 110.566 108.800 -0.013 0.000 2.418 197 G HA2 0.326 4.287 3.960 0.000 0.000 0.276 197 G HA3 0.326 4.287 3.960 0.000 0.000 0.276 197 G C -0.420 174.482 174.900 0.004 0.000 1.442 197 G CA -0.034 45.059 45.100 -0.012 0.000 1.066 197 G HN 0.666 nan 8.290 nan 0.000 0.553 198 K N 0.464 120.864 120.400 0.001 0.000 2.293 198 K HA 0.226 4.546 4.320 0.000 0.000 0.267 198 K C 0.271 176.879 176.600 0.013 0.000 1.010 198 K CA -0.555 55.738 56.287 0.010 0.000 0.875 198 K CB 0.717 33.217 32.500 0.000 0.000 1.106 198 K HN 0.617 nan 8.250 nan 0.000 0.450 199 E N 3.507 123.733 120.200 0.044 0.000 2.765 199 E HA -0.159 4.191 4.350 0.000 0.000 0.256 199 E C -0.823 175.795 176.600 0.031 0.000 0.935 199 E CA 0.322 56.764 56.400 0.068 0.000 0.954 199 E CB 0.198 30.000 29.700 0.170 0.000 0.908 199 E HN 0.615 nan 8.360 nan 0.000 0.500 200 N N 4.346 123.042 118.700 -0.007 0.000 2.466 200 N HA 0.456 5.196 4.740 0.000 0.000 0.294 200 N C -0.911 174.580 175.510 -0.032 0.000 1.129 200 N CA -0.813 52.215 53.050 -0.038 0.000 0.931 200 N CB 1.464 39.910 38.487 -0.069 0.000 1.193 200 N HN 0.491 nan 8.380 nan 0.000 0.500 201 L N 0.222 121.387 121.223 -0.097 0.000 2.409 201 L HA 0.814 5.154 4.340 0.000 0.000 0.272 201 L C -1.409 175.252 176.870 -0.349 0.000 0.980 201 L CA -0.608 54.142 54.840 -0.150 0.000 0.826 201 L CB 1.251 43.225 42.059 -0.141 0.000 1.268 201 L HN 0.867 nan 8.230 nan 0.000 0.407 202 A N 3.746 126.356 122.820 -0.349 0.000 2.498 202 A HA 0.859 5.179 4.320 0.000 0.000 0.298 202 A C -1.679 175.691 177.584 -0.358 0.000 1.075 202 A CA -0.428 51.328 52.037 -0.469 0.000 0.714 202 A CB 1.519 20.368 19.000 -0.251 0.000 1.299 202 A HN 0.531 nan 8.150 nan 0.000 0.407 203 F N 0.004 119.988 119.950 0.056 0.000 2.557 203 F HA 0.881 5.408 4.527 0.000 0.000 0.336 203 F C -0.184 175.723 175.800 0.178 0.000 1.058 203 F CA -1.183 56.849 58.000 0.052 0.000 0.988 203 F CB 1.480 40.478 39.000 -0.003 0.000 1.275 203 F HN 0.627 nan 8.300 nan 0.000 0.488 204 F N -1.839 118.279 119.950 0.281 0.000 2.688 204 F HA 0.679 5.206 4.527 0.000 0.000 0.308 204 F C -1.555 174.352 175.800 0.178 0.000 1.117 204 F CA -1.249 56.854 58.000 0.173 0.000 0.976 204 F CB 1.215 40.283 39.000 0.113 0.000 1.291 204 F HN 0.308 nan 8.300 nan 0.000 0.439 205 T N 4.883 119.668 114.554 0.386 0.000 2.833 205 T HA 0.526 4.876 4.350 0.000 0.000 0.297 205 T C -0.492 174.342 174.700 0.224 0.000 1.015 205 T CA -0.497 61.740 62.100 0.230 0.000 0.963 205 T CB 1.003 69.948 68.868 0.129 0.000 0.955 205 T HN 0.667 nan 8.240 nan 0.000 0.449 206 L N 6.248 127.588 121.223 0.196 0.000 2.313 206 L HA 0.332 4.673 4.340 0.000 0.000 0.282 206 L C -1.821 175.058 176.870 0.016 0.000 1.092 206 L CA -1.963 52.800 54.840 -0.129 0.000 0.831 206 L CB 0.313 42.215 42.059 -0.261 0.000 1.159 206 L HN 0.293 nan 8.230 nan 0.000 0.442 207 P HA 0.028 nan 4.420 nan 0.000 0.274 207 P C 0.493 178.014 177.300 0.368 0.000 1.231 207 P CA -0.373 62.870 63.100 0.238 0.000 0.790 207 P CB 1.286 33.142 31.700 0.261 0.000 0.951 208 T N -0.334 114.365 114.554 0.243 0.000 2.985 208 T HA -0.019 4.331 4.350 0.000 0.000 0.266 208 T C 0.640 175.456 174.700 0.194 0.000 1.076 208 T CA 1.164 63.387 62.100 0.205 0.000 1.135 208 T CB -0.101 68.849 68.868 0.136 0.000 0.890 208 T HN 0.459 nan 8.240 nan 0.000 0.480 209 Q N -0.739 119.187 119.800 0.209 0.000 2.462 209 Q HA 0.508 4.848 4.340 0.000 0.000 0.285 209 Q C -2.252 173.927 176.000 0.298 0.000 1.035 209 Q CA -0.905 55.025 55.803 0.211 0.000 0.799 209 Q CB 2.496 31.318 28.738 0.139 0.000 1.452 209 Q HN 0.386 nan 8.270 nan 0.000 0.404 210 F N 1.433 121.456 119.950 0.122 0.000 2.959 210 F HA 0.466 4.993 4.527 0.000 0.000 0.379 210 F C 0.222 176.109 175.800 0.146 0.000 1.215 210 F CA 0.684 58.748 58.000 0.106 0.000 1.190 210 F CB 0.471 39.514 39.000 0.072 0.000 1.574 210 F HN 0.791 nan 8.300 nan 0.000 0.575 211 G N 2.947 111.686 108.800 -0.102 0.000 2.552 211 G HA2 -0.361 3.599 3.960 0.000 0.000 0.265 211 G HA3 -0.361 3.599 3.960 0.000 0.000 0.265 211 G C 0.822 175.756 174.900 0.057 0.000 1.234 211 G CA 0.085 45.141 45.100 -0.075 0.000 0.944 211 G HN 0.614 nan 8.290 nan 0.000 0.568 212 T N 0.454 115.024 114.554 0.026 0.000 2.653 212 T HA -0.137 4.213 4.350 0.000 0.000 0.268 212 T C 1.276 175.911 174.700 -0.109 0.000 1.035 212 T CA 2.229 64.264 62.100 -0.109 0.000 1.154 212 T CB -0.413 68.273 68.868 -0.304 0.000 0.862 212 T HN 0.410 nan 8.240 nan 0.000 0.441 213 Y N 2.084 122.429 120.300 0.075 0.000 2.717 213 Y HA 0.150 4.700 4.550 0.000 0.000 0.330 213 Y C 0.818 176.775 175.900 0.096 0.000 1.217 213 Y CA -0.280 57.875 58.100 0.093 0.000 1.506 213 Y CB 0.062 38.596 38.460 0.123 0.000 1.268 213 Y HN 0.118 nan 8.280 nan 0.000 0.561 214 E N 3.129 123.438 120.200 0.182 0.000 2.174 214 E HA 0.349 4.699 4.350 0.000 0.000 0.282 214 E C -1.421 175.251 176.600 0.119 0.000 0.992 214 E CA -0.675 55.806 56.400 0.134 0.000 0.803 214 E CB 0.619 30.375 29.700 0.092 0.000 1.090 214 E HN 0.707 nan 8.360 nan 0.000 0.396 215 c N 5.321 123.975 118.600 0.090 0.000 2.223 215 c HA 0.313 4.883 4.570 0.000 0.000 0.324 215 c C 1.111 175.214 174.090 0.021 0.000 1.196 215 c CA -0.673 55.641 56.329 -0.025 0.000 1.628 215 c CB -0.124 42.277 42.510 -0.182 0.000 2.229 215 c HN 0.818 nan 8.230 nan 0.000 0.486 216 K N 0.976 121.402 120.400 0.045 0.000 2.352 216 K HA 0.309 4.629 4.320 0.000 0.000 0.194 216 K C -0.120 176.530 176.600 0.083 0.000 1.038 216 K CA 0.428 56.762 56.287 0.079 0.000 1.023 216 K CB 0.272 32.823 32.500 0.085 0.000 0.840 216 K HN 0.462 nan 8.250 nan 0.000 0.519 217 L N 0.590 121.842 121.223 0.048 0.000 2.526 217 L HA 0.305 4.646 4.340 0.000 0.000 0.263 217 L C -1.846 175.058 176.870 0.057 0.000 0.943 217 L CA -0.521 54.369 54.840 0.083 0.000 0.859 217 L CB 1.619 43.721 42.059 0.072 0.000 1.313 217 L HN 0.059 nan 8.230 nan 0.000 0.406 218 H N 4.910 124.077 119.070 0.162 0.000 2.469 218 H HA 0.452 5.008 4.556 0.000 0.000 0.342 218 H C -0.990 174.413 175.328 0.125 0.000 1.115 218 H CA -0.611 55.534 56.048 0.162 0.000 1.204 218 H CB 2.980 32.803 29.762 0.103 0.000 1.492 218 H HN 0.502 nan 8.280 nan 0.000 0.499 219 L N 4.971 126.375 121.223 0.302 0.000 2.277 219 L HA 0.317 4.657 4.340 0.000 0.000 0.284 219 L C -0.425 176.533 176.870 0.147 0.000 1.028 219 L CA -0.637 54.310 54.840 0.178 0.000 0.835 219 L CB 0.494 42.664 42.059 0.186 0.000 1.215 219 L HN 0.368 nan 8.230 nan 0.000 0.425 220 V N 3.038 122.986 119.914 0.058 0.000 3.046 220 V HA 0.898 5.018 4.120 0.000 0.000 0.316 220 V C -0.355 175.718 176.094 -0.035 0.000 1.104 220 V CA -0.473 61.813 62.300 -0.024 0.000 1.006 220 V CB 1.951 33.709 31.823 -0.110 0.000 1.058 220 V HN 0.805 nan 8.190 nan 0.000 0.440 221 A N 2.607 125.370 122.820 -0.095 0.000 2.271 221 A HA 0.730 5.050 4.320 0.000 0.000 0.317 221 A C 0.127 177.678 177.584 -0.055 0.000 1.245 221 A CA 0.042 52.044 52.037 -0.059 0.000 0.857 221 A CB 0.838 19.769 19.000 -0.115 0.000 1.175 221 A HN 1.615 nan 8.150 nan 0.000 0.512 222 S N 2.249 117.943 115.700 -0.011 0.000 2.410 222 S HA 0.503 4.973 4.470 0.000 0.000 0.304 222 S C -0.145 174.438 174.600 -0.029 0.000 1.095 222 S CA -0.426 57.785 58.200 0.017 0.000 1.089 222 S CB -0.534 62.713 63.200 0.079 0.000 0.968 222 S HN 0.760 nan 8.310 nan 0.000 0.480 223 c N 4.396 122.956 118.600 -0.066 0.000 2.630 223 c HA 0.963 5.533 4.570 0.000 0.000 0.346 223 c C -1.069 172.884 174.090 -0.228 0.000 1.245 223 c CA -0.731 55.427 56.329 -0.285 0.000 1.804 223 c CB 0.695 43.095 42.510 -0.183 0.000 2.279 223 c HN 0.980 nan 8.230 nan 0.000 0.498 224 Y N -2.239 117.960 120.300 -0.169 0.000 2.702 224 Y HA 0.687 5.237 4.550 0.000 0.000 0.336 224 Y C -1.481 174.217 175.900 -0.336 0.000 1.203 224 Y CA -1.698 56.317 58.100 -0.141 0.000 1.072 224 Y CB -0.003 38.516 38.460 0.098 0.000 1.327 224 Y HN 0.405 nan 8.280 nan 0.000 0.456 225 F N 2.326 122.255 119.950 -0.035 0.000 2.404 225 F HA 0.546 5.074 4.527 0.000 0.000 0.345 225 F C 0.118 175.601 175.800 -0.528 0.000 1.110 225 F CA -1.058 56.629 58.000 -0.523 0.000 1.130 225 F CB 1.116 39.567 39.000 -0.914 0.000 1.129 225 F HN 0.355 nan 8.300 nan 0.000 0.500 226 I N 5.081 125.546 120.570 -0.175 0.000 2.306 226 I HA 0.170 4.340 4.170 0.000 0.000 0.288 226 I C -0.765 175.225 176.117 -0.211 0.000 1.036 226 I CA -0.556 60.687 61.300 -0.095 0.000 1.221 226 I CB 0.329 38.329 38.000 -0.001 0.000 1.385 226 I HN 0.454 nan 8.210 nan 0.000 0.472 227 Y N 4.262 124.595 120.300 0.054 0.000 2.335 227 Y HA 0.113 4.663 4.550 0.000 0.000 0.323 227 Y C 1.208 177.195 175.900 0.145 0.000 1.224 227 Y CA -0.254 57.907 58.100 0.102 0.000 1.241 227 Y CB 0.876 39.428 38.460 0.153 0.000 1.235 227 Y HN 0.496 nan 8.280 nan 0.000 0.492 228 D N 0.021 120.560 120.400 0.232 0.000 2.149 228 D HA -0.013 4.627 4.640 0.000 0.000 0.201 228 D C -0.158 176.198 176.300 0.093 0.000 0.972 228 D CA 1.486 55.568 54.000 0.138 0.000 0.835 228 D CB 0.162 41.014 40.800 0.086 0.000 0.966 228 D HN 0.457 nan 8.370 nan 0.000 0.476 229 S N -2.512 113.140 115.700 -0.081 0.000 2.645 229 S HA 0.228 4.699 4.470 0.000 0.000 0.268 229 S C 0.342 174.442 174.600 -0.833 0.000 1.110 229 S CA -1.003 56.934 58.200 -0.439 0.000 0.823 229 S CB 2.047 65.157 63.200 -0.149 0.000 1.091 229 S HN -0.254 nan 8.310 nan 0.000 0.466 230 K N 1.219 121.031 120.400 -0.980 0.000 1.975 230 K HA -0.212 4.108 4.320 0.000 0.000 0.225 230 K C 2.204 178.694 176.600 -0.182 0.000 1.050 230 K CA 2.495 58.478 56.287 -0.507 0.000 0.992 230 K CB -0.792 31.641 32.500 -0.112 0.000 0.738 230 K HN 0.876 nan 8.250 nan 0.000 0.446 231 E N 1.108 121.236 120.200 -0.120 0.000 2.136 231 E HA -0.204 4.146 4.350 0.000 0.000 0.208 231 E C 2.153 178.692 176.600 -0.101 0.000 1.035 231 E CA 1.864 58.214 56.400 -0.084 0.000 0.838 231 E CB -1.314 28.353 29.700 -0.055 0.000 0.748 231 E HN 0.183 nan 8.360 nan 0.000 0.459 232 V N 0.842 120.700 119.914 -0.092 0.000 2.255 232 V HA -0.293 3.827 4.120 0.000 0.000 0.247 232 V C 2.464 178.499 176.094 -0.097 0.000 1.051 232 V CA 2.188 64.461 62.300 -0.046 0.000 1.018 232 V CB -0.968 30.870 31.823 0.025 0.000 0.641 232 V HN 0.327 nan 8.190 nan 0.000 0.445 233 Y N 2.090 122.198 120.300 -0.320 0.000 2.165 233 Y HA -0.234 4.316 4.550 0.000 0.000 0.286 233 Y C 2.275 177.984 175.900 -0.318 0.000 1.155 233 Y CA 1.946 59.690 58.100 -0.592 0.000 1.164 233 Y CB -0.613 37.474 38.460 -0.622 0.000 0.978 233 Y HN 0.286 nan 8.280 nan 0.000 0.513 234 N N 0.936 119.384 118.700 -0.420 0.000 2.635 234 N HA -0.125 4.615 4.740 0.000 0.000 0.191 234 N C 1.439 176.766 175.510 -0.305 0.000 1.155 234 N CA 0.867 53.673 53.050 -0.407 0.000 0.927 234 N CB -0.196 38.197 38.487 -0.156 0.000 0.976 234 N HN 0.542 nan 8.380 nan 0.000 0.448 235 K N 0.627 120.874 120.400 -0.255 0.000 2.001 235 K HA -0.028 4.292 4.320 0.000 0.000 0.208 235 K C 1.835 178.328 176.600 -0.177 0.000 1.048 235 K CA 1.031 57.225 56.287 -0.156 0.000 0.932 235 K CB 0.145 32.594 32.500 -0.085 0.000 0.715 235 K HN 0.288 nan 8.250 nan 0.000 0.437 236 R N -0.474 119.889 120.500 -0.228 0.000 2.335 236 R HA 0.182 4.522 4.340 0.000 0.000 0.210 236 R C 0.671 176.784 176.300 -0.311 0.000 0.892 236 R CA 0.136 56.120 56.100 -0.194 0.000 1.048 236 R CB 0.559 30.817 30.300 -0.069 0.000 1.067 236 R HN -0.018 nan 8.270 nan 0.000 0.524 237 G N -0.372 108.053 108.800 -0.625 0.000 2.454 237 G HA2 0.349 4.309 3.960 0.000 0.000 0.329 237 G HA3 0.349 4.309 3.960 0.000 0.000 0.329 237 G C -0.105 174.423 174.900 -0.620 0.000 1.177 237 G CA -0.692 43.922 45.100 -0.810 0.000 0.951 237 G HN 0.081 nan 8.290 nan 0.000 0.485 238 c N -0.347 118.114 118.600 -0.231 0.000 2.538 238 c HA 0.181 4.751 4.570 0.000 0.000 0.281 238 c C 1.927 176.067 174.090 0.084 0.000 1.320 238 c CA 1.146 57.437 56.329 -0.062 0.000 1.714 238 c CB -0.448 42.062 42.510 -0.001 0.000 2.095 238 c HN 0.862 nan 8.230 nan 0.000 0.497 239 D N -1.187 119.385 120.400 0.285 0.000 2.949 239 D HA 0.200 4.840 4.640 0.000 0.000 0.247 239 D C -0.040 176.558 176.300 0.496 0.000 1.552 239 D CA 0.343 54.527 54.000 0.307 0.000 1.231 239 D CB 0.190 41.128 40.800 0.230 0.000 0.990 239 D HN 0.270 nan 8.370 nan 0.000 0.270 240 N N -1.018 117.948 118.700 0.442 0.000 2.310 240 N HA 0.246 4.986 4.740 0.000 0.000 0.292 240 N C -1.658 173.874 175.510 0.037 0.000 1.049 240 N CA -0.603 52.620 53.050 0.287 0.000 0.849 240 N CB 2.017 40.636 38.487 0.221 0.000 1.532 240 N HN 0.075 nan 8.380 nan 0.000 0.479 241 Y N 3.600 123.484 120.300 -0.694 0.000 2.550 241 Y HA 0.333 4.883 4.550 0.000 0.000 0.343 241 Y C -0.680 175.217 175.900 -0.006 0.000 1.245 241 Y CA 0.415 58.183 58.100 -0.554 0.000 1.462 241 Y CB 0.249 38.384 38.460 -0.541 0.000 1.340 241 Y HN 0.447 nan 8.280 nan 0.000 0.604 242 F N 2.564 121.811 119.950 -1.172 0.000 2.740 242 F HA 0.416 4.944 4.527 0.000 0.000 0.312 242 F C -2.100 173.283 175.800 -0.694 0.000 1.121 242 F CA -1.111 56.450 58.000 -0.731 0.000 0.977 242 F CB 0.827 39.639 39.000 -0.312 0.000 1.265 242 F HN 0.492 nan 8.300 nan 0.000 0.443 243 Q N 3.098 122.761 119.800 -0.229 0.000 2.281 243 Q HA 0.768 5.108 4.340 0.000 0.000 0.263 243 Q C -2.508 173.522 176.000 0.049 0.000 0.989 243 Q CA -0.615 55.130 55.803 -0.096 0.000 0.852 243 Q CB 2.629 31.357 28.738 -0.017 0.000 1.337 243 Q HN 0.873 nan 8.270 nan 0.000 0.418 244 V N 4.551 124.512 119.914 0.079 0.000 2.888 244 V HA 0.587 4.707 4.120 0.000 0.000 0.309 244 V C -0.743 175.229 176.094 -0.205 0.000 1.114 244 V CA -0.675 61.551 62.300 -0.123 0.000 0.940 244 V CB 2.146 33.806 31.823 -0.272 0.000 1.021 244 V HN 0.802 nan 8.190 nan 0.000 0.426 245 I N 3.845 124.251 120.570 -0.274 0.000 2.355 245 I HA 0.501 4.671 4.170 0.000 0.000 0.288 245 I C -0.965 174.991 176.117 -0.267 0.000 0.999 245 I CA -0.287 60.948 61.300 -0.108 0.000 1.163 245 I CB 1.171 39.220 38.000 0.082 0.000 1.316 245 I HN 0.508 nan 8.210 nan 0.000 0.454 246 Y N 3.976 124.320 120.300 0.074 0.000 2.488 246 Y HA 0.384 4.935 4.550 0.000 0.000 0.325 246 Y C 0.456 176.370 175.900 0.024 0.000 1.204 246 Y CA -0.728 57.372 58.100 -0.000 0.000 1.229 246 Y CB 0.822 39.225 38.460 -0.095 0.000 1.274 246 Y HN 0.566 nan 8.280 nan 0.000 0.493 247 D N -1.134 119.331 120.400 0.108 0.000 2.564 247 D HA 0.107 4.747 4.640 0.000 0.000 0.273 247 D C 1.464 177.645 176.300 -0.199 0.000 1.192 247 D CA -0.024 53.947 54.000 -0.048 0.000 1.080 247 D CB 0.517 41.334 40.800 0.029 0.000 1.160 247 D HN 0.474 nan 8.370 nan 0.000 0.607 248 S N -0.809 114.718 115.700 -0.289 0.000 2.378 248 S HA -0.186 4.284 4.470 0.000 0.000 0.229 248 S C 0.910 175.430 174.600 -0.135 0.000 1.052 248 S CA 0.756 58.822 58.200 -0.223 0.000 1.084 248 S CB -0.719 62.377 63.200 -0.173 0.000 0.950 248 S HN 0.471 nan 8.310 nan 0.000 0.440 249 F N 1.420 121.328 119.950 -0.069 0.000 2.362 249 F HA 0.623 5.150 4.527 0.000 0.000 0.311 249 F C 1.332 177.134 175.800 0.003 0.000 1.161 249 F CA -1.038 56.939 58.000 -0.039 0.000 1.085 249 F CB 0.363 39.349 39.000 -0.023 0.000 1.311 249 F HN 0.053 nan 8.300 nan 0.000 0.524 250 G N 2.349 109.069 108.800 -3.467 0.000 3.135 250 G HA2 -0.104 3.856 3.960 0.000 0.000 0.208 250 G HA3 -0.104 3.856 3.960 0.000 0.000 0.208 250 G C 0.475 175.025 174.900 -0.584 0.000 1.212 250 G CA -0.215 43.865 45.100 -1.700 0.000 0.928 250 G HN 0.574 nan 8.290 nan 0.000 0.500 251 K N 0.519 120.773 120.400 -0.242 0.000 2.436 251 K HA 0.260 4.580 4.320 0.000 0.000 0.275 251 K C 0.393 177.075 176.600 0.136 0.000 0.999 251 K CA -0.375 56.002 56.287 0.150 0.000 0.980 251 K CB 0.880 33.503 32.500 0.205 0.000 0.919 251 K HN 0.054 nan 8.250 nan 0.000 0.484 252 V N 3.015 122.988 119.914 0.098 0.000 2.539 252 V HA 0.318 4.438 4.120 0.000 0.000 0.292 252 V C 0.341 176.420 176.094 -0.025 0.000 1.045 252 V CA -0.272 61.982 62.300 -0.077 0.000 0.945 252 V CB 1.486 33.196 31.823 -0.188 0.000 0.993 252 V HN 0.710 nan 8.190 nan 0.000 0.464 253 V N 1.682 121.575 119.914 -0.036 0.000 3.604 253 V HA 0.856 4.976 4.120 0.000 0.000 0.277 253 V C 0.679 176.771 176.094 -0.004 0.000 1.399 253 V CA 0.839 63.153 62.300 0.024 0.000 1.034 253 V CB -0.188 31.692 31.823 0.095 0.000 0.824 253 V HN 1.707 nan 8.190 nan 0.000 0.439 254 G N -1.962 106.807 108.800 -0.051 0.000 2.356 254 G HA2 0.662 4.622 3.960 0.000 0.000 0.294 254 G HA3 0.662 4.622 3.960 0.000 0.000 0.294 254 G C -0.295 174.575 174.900 -0.050 0.000 1.423 254 G CA 0.118 45.204 45.100 -0.023 0.000 0.806 254 G HN 1.621 nan 8.290 nan 0.000 0.527 255 G N -1.632 107.170 108.800 0.003 0.000 2.298 255 G HA2 0.527 4.487 3.960 0.000 0.000 0.309 255 G HA3 0.527 4.487 3.960 0.000 0.000 0.309 255 G C -1.979 172.702 174.900 -0.365 0.000 1.279 255 G CA 0.246 45.321 45.100 -0.042 0.000 1.042 255 G HN 2.165 nan 8.290 nan 0.000 0.480 256 L N 0.297 121.283 121.223 -0.396 0.000 2.470 256 L HA 0.810 5.150 4.340 0.000 0.000 0.268 256 L C -1.717 175.061 176.870 -0.153 0.000 0.964 256 L CA -0.766 53.798 54.840 -0.460 0.000 0.839 256 L CB 2.177 43.713 42.059 -0.872 0.000 1.276 256 L HN 0.705 nan 8.230 nan 0.000 0.403 257 D N 3.172 123.495 120.400 -0.127 0.000 2.464 257 D HA 0.302 4.942 4.640 0.000 0.000 0.243 257 D C -0.003 176.234 176.300 -0.105 0.000 1.104 257 D CA -0.097 53.867 54.000 -0.061 0.000 0.883 257 D CB 0.847 41.591 40.800 -0.093 0.000 1.050 257 D HN 0.541 nan 8.370 nan 0.000 0.524 258 N N 2.125 120.764 118.700 -0.101 0.000 2.521 258 N HA 0.003 4.743 4.740 0.000 0.000 0.188 258 N C 1.077 176.468 175.510 -0.198 0.000 1.146 258 N CA 0.250 53.125 53.050 -0.291 0.000 0.893 258 N CB 0.265 38.403 38.487 -0.583 0.000 0.975 258 N HN 0.440 nan 8.380 nan 0.000 0.451 259 R N -0.199 120.236 120.500 -0.108 0.000 2.299 259 R HA 0.040 4.380 4.340 0.000 0.000 0.197 259 R C 1.589 177.843 176.300 -0.076 0.000 0.971 259 R CA 0.556 56.609 56.100 -0.078 0.000 1.030 259 R CB 0.417 30.641 30.300 -0.126 0.000 0.932 259 R HN 0.137 nan 8.270 nan 0.000 0.477 260 V N -5.445 114.413 119.914 -0.093 0.000 3.359 260 V HA 0.254 4.374 4.120 0.000 0.000 0.270 260 V C 0.240 176.292 176.094 -0.071 0.000 1.583 260 V CA -0.381 61.877 62.300 -0.069 0.000 1.019 260 V CB 1.121 32.906 31.823 -0.064 0.000 0.831 260 V HN 0.019 nan 8.190 nan 0.000 0.426 261 S N 2.536 118.173 115.700 -0.105 0.000 2.593 261 S HA 0.766 5.236 4.470 0.000 0.000 0.297 261 S C -2.740 171.778 174.600 -0.136 0.000 1.112 261 S CA -1.504 56.635 58.200 -0.101 0.000 1.043 261 S CB 1.797 64.930 63.200 -0.112 0.000 1.054 261 S HN 0.457 nan 8.310 nan 0.000 0.516 262 P HA 0.220 nan 4.420 nan 0.000 0.276 262 P C -1.202 176.060 177.300 -0.065 0.000 1.244 262 P CA -0.334 62.744 63.100 -0.037 0.000 0.801 262 P CB 0.243 31.962 31.700 0.032 0.000 1.006 263 Y N 0.201 120.535 120.300 0.056 0.000 2.359 263 Y HA 0.232 4.782 4.550 0.000 0.000 0.330 263 Y C 1.797 177.732 175.900 0.059 0.000 1.143 263 Y CA 0.933 59.078 58.100 0.073 0.000 1.318 263 Y CB 0.612 39.129 38.460 0.096 0.000 1.234 263 Y HN 0.380 nan 8.280 nan 0.000 0.522 264 T N -1.068 113.603 114.554 0.195 0.000 3.275 264 T HA 0.357 4.707 4.350 0.000 0.000 0.298 264 T C 0.501 175.263 174.700 0.102 0.000 0.988 264 T CA -0.172 62.000 62.100 0.120 0.000 0.936 264 T CB -0.496 68.415 68.868 0.072 0.000 1.159 264 T HN 0.732 nan 8.240 nan 0.000 0.519 265 G N 1.729 110.607 108.800 0.131 0.000 2.572 265 G HA2 0.490 4.450 3.960 0.000 0.000 0.261 265 G HA3 0.490 4.450 3.960 0.000 0.000 0.261 265 G C -0.043 174.895 174.900 0.063 0.000 1.197 265 G CA -0.817 44.331 45.100 0.081 0.000 0.870 265 G HN 0.751 nan 8.290 nan 0.000 0.548 266 N N -1.942 116.781 118.700 0.038 0.000 2.658 266 N HA 0.170 4.910 4.740 0.000 0.000 0.238 266 N C -0.232 175.290 175.510 0.020 0.000 1.495 266 N CA -0.386 52.683 53.050 0.031 0.000 0.883 266 N CB 0.767 39.270 38.487 0.026 0.000 1.463 266 N HN 0.275 nan 8.380 nan 0.000 0.531 267 S N -0.853 114.860 115.700 0.021 0.000 2.952 267 S HA 0.567 5.037 4.470 0.000 0.000 0.251 267 S C 1.128 175.743 174.600 0.025 0.000 1.021 267 S CA -0.149 58.061 58.200 0.016 0.000 1.067 267 S CB 0.700 63.902 63.200 0.004 0.000 1.002 267 S HN 0.864 nan 8.310 nan 0.000 0.574 268 G N 3.122 111.942 108.800 0.033 0.000 2.575 268 G HA2 -0.319 3.641 3.960 0.000 0.000 0.267 268 G HA3 -0.319 3.641 3.960 0.000 0.000 0.267 268 G C 0.167 175.101 174.900 0.057 0.000 1.264 268 G CA 0.419 45.542 45.100 0.039 0.000 0.935 268 G HN 0.321 nan 8.290 nan 0.000 0.568 269 D N 0.805 121.239 120.400 0.057 0.000 2.265 269 D HA -0.041 4.599 4.640 0.000 0.000 0.208 269 D C 1.718 178.084 176.300 0.110 0.000 0.977 269 D CA 1.890 55.938 54.000 0.079 0.000 0.871 269 D CB -0.191 40.643 40.800 0.056 0.000 0.925 269 D HN 0.801 nan 8.370 nan 0.000 0.485 270 T N -0.759 113.842 114.554 0.078 0.000 2.859 270 T HA 0.415 4.766 4.350 0.000 0.000 0.281 270 T C -2.621 172.067 174.700 -0.020 0.000 1.005 270 T CA -1.934 60.210 62.100 0.075 0.000 1.025 270 T CB 3.010 71.933 68.868 0.092 0.000 0.977 270 T HN -0.235 nan 8.240 nan 0.000 0.458 271 P HA 0.355 nan 4.420 nan 0.000 0.282 271 P C -0.624 176.612 177.300 -0.107 0.000 1.286 271 P CA -0.268 62.553 63.100 -0.464 0.000 0.777 271 P CB 0.324 31.283 31.700 -1.234 0.000 1.184 272 T N -1.382 113.119 114.554 -0.088 0.000 2.900 272 T HA 0.563 4.913 4.350 0.000 0.000 0.295 272 T C -0.171 174.518 174.700 -0.017 0.000 1.044 272 T CA -0.607 61.499 62.100 0.010 0.000 0.995 272 T CB 1.503 70.341 68.868 -0.051 0.000 1.072 272 T HN 0.374 nan 8.240 nan 0.000 0.473 273 M N 2.287 121.849 119.600 -0.063 0.000 2.367 273 M HA 0.473 4.953 4.480 0.000 0.000 0.339 273 M C -0.961 175.109 176.300 -0.383 0.000 1.177 273 M CA -0.473 54.666 55.300 -0.269 0.000 1.068 273 M CB 1.270 33.734 32.600 -0.226 0.000 1.602 273 M HN 0.455 nan 8.290 nan 0.000 0.457 274 Q N 2.854 122.337 119.800 -0.527 0.000 2.356 274 Q HA 0.451 4.791 4.340 0.000 0.000 0.270 274 Q C -2.036 173.539 176.000 -0.709 0.000 1.058 274 Q CA -0.324 55.129 55.803 -0.585 0.000 0.802 274 Q CB 2.243 30.668 28.738 -0.522 0.000 1.303 274 Q HN 0.889 nan 8.270 nan 0.000 0.444 275 c N 3.178 121.522 118.600 -0.426 0.000 2.316 275 c HA 0.465 5.035 4.570 0.000 0.000 0.324 275 c C -0.494 173.528 174.090 -0.112 0.000 1.226 275 c CA -0.966 55.228 56.329 -0.225 0.000 1.450 275 c CB 0.580 43.108 42.510 0.030 0.000 2.123 275 c HN 0.635 nan 8.230 nan 0.000 0.454 276 D N 2.900 123.252 120.400 -0.079 0.000 2.225 276 D HA 0.355 4.995 4.640 0.000 0.000 0.249 276 D C -0.028 176.294 176.300 0.036 0.000 1.052 276 D CA -0.229 53.778 54.000 0.012 0.000 0.909 276 D CB 0.938 41.786 40.800 0.080 0.000 1.186 276 D HN 0.269 nan 8.370 nan 0.000 0.431 277 M N 1.799 121.421 119.600 0.037 0.000 2.144 277 M HA 0.350 4.830 4.480 0.000 0.000 0.356 277 M C -0.359 175.948 176.300 0.012 0.000 1.217 277 M CA -0.414 54.907 55.300 0.035 0.000 1.087 277 M CB 0.399 33.008 32.600 0.015 0.000 1.609 277 M HN 0.232 nan 8.290 nan 0.000 0.467 278 L N 3.131 124.360 121.223 0.010 0.000 2.362 278 L HA 0.455 4.795 4.340 0.000 0.000 0.271 278 L C -0.384 176.487 176.870 0.001 0.000 1.002 278 L CA -0.573 54.269 54.840 0.003 0.000 0.818 278 L CB 2.245 44.304 42.059 0.000 0.000 1.298 278 L HN 0.589 nan 8.230 nan 0.000 0.420 279 Q N 3.964 123.765 119.800 0.002 0.000 2.348 279 Q HA 0.553 4.893 4.340 0.000 0.000 0.265 279 Q C -1.514 174.513 176.000 0.046 0.000 0.998 279 Q CA -0.860 54.952 55.803 0.015 0.000 0.831 279 Q CB 2.564 31.292 28.738 -0.017 0.000 1.251 279 Q HN 0.248 nan 8.270 nan 0.000 0.456 280 L N 2.240 123.512 121.223 0.081 0.000 2.365 280 L HA 0.431 4.771 4.340 0.000 0.000 0.273 280 L C -0.081 176.924 176.870 0.224 0.000 1.000 280 L CA -0.520 54.380 54.840 0.099 0.000 0.819 280 L CB 1.813 43.800 42.059 -0.120 0.000 1.284 280 L HN 0.424 nan 8.230 nan 0.000 0.418 281 K N 2.905 123.466 120.400 0.268 0.000 2.219 281 K HA 0.312 4.632 4.320 0.000 0.000 0.258 281 K C -2.250 174.577 176.600 0.378 0.000 1.008 281 K CA -1.331 55.118 56.287 0.271 0.000 0.928 281 K CB 0.378 32.996 32.500 0.197 0.000 0.983 281 K HN 0.332 nan 8.250 nan 0.000 0.484 282 P HA 0.168 nan 4.420 nan 0.000 0.271 282 P C -0.465 176.972 177.300 0.229 0.000 1.218 282 P CA -0.135 63.176 63.100 0.353 0.000 0.780 282 P CB 1.116 33.011 31.700 0.325 0.000 0.901 283 G N 1.359 110.278 108.800 0.200 0.000 2.327 283 G HA2 0.219 4.179 3.960 0.000 0.000 0.291 283 G HA3 0.219 4.179 3.960 0.000 0.000 0.291 283 G C -1.656 173.160 174.900 -0.141 0.000 1.290 283 G CA -0.922 44.151 45.100 -0.044 0.000 0.857 283 G HN 0.388 nan 8.290 nan 0.000 0.520 284 R N 0.380 120.670 120.500 -0.349 0.000 2.215 284 R HA 0.507 4.847 4.340 0.000 0.000 0.337 284 R C -1.165 174.787 176.300 -0.581 0.000 1.010 284 R CA -0.335 55.567 56.100 -0.330 0.000 0.871 284 R CB 0.857 31.001 30.300 -0.260 0.000 1.134 284 R HN 0.461 nan 8.270 nan 0.000 0.477 285 Y N 0.234 120.216 120.300 -0.531 0.000 2.534 285 Y HA 0.418 4.968 4.550 0.000 0.000 0.329 285 Y C 0.735 176.375 175.900 -0.433 0.000 1.154 285 Y CA -0.626 57.119 58.100 -0.590 0.000 1.192 285 Y CB 1.870 39.749 38.460 -0.967 0.000 1.275 285 Y HN 0.497 nan 8.280 nan 0.000 0.491 286 S N 0.286 116.013 115.700 0.044 0.000 2.595 286 S HA 0.789 5.259 4.470 0.000 0.000 0.281 286 S C -1.144 173.624 174.600 0.279 0.000 1.117 286 S CA -0.926 57.429 58.200 0.258 0.000 0.873 286 S CB 1.718 65.180 63.200 0.437 0.000 1.108 286 S HN 0.795 nan 8.310 nan 0.000 0.477 287 V N -0.054 120.011 119.914 0.252 0.000 2.925 287 V HA 0.820 4.940 4.120 0.000 0.000 0.311 287 V C -1.406 174.806 176.094 0.197 0.000 1.104 287 V CA -0.743 61.704 62.300 0.245 0.000 0.954 287 V CB 2.099 34.053 31.823 0.218 0.000 1.022 287 V HN 0.961 nan 8.190 nan 0.000 0.427 288 R N 2.612 123.273 120.500 0.268 0.000 2.686 288 R HA 0.844 5.184 4.340 0.000 0.000 0.283 288 R C -0.886 175.533 176.300 0.198 0.000 0.978 288 R CA 0.018 56.280 56.100 0.271 0.000 0.897 288 R CB 2.236 32.801 30.300 0.442 0.000 1.192 288 R HN 1.217 nan 8.270 nan 0.000 0.457 289 S N -0.330 115.333 115.700 -0.063 0.000 2.615 289 S HA 0.392 4.862 4.470 0.000 0.000 0.269 289 S C -0.778 173.253 174.600 -0.949 0.000 1.161 289 S CA -0.890 56.893 58.200 -0.694 0.000 0.817 289 S CB 1.257 64.249 63.200 -0.348 0.000 1.131 289 S HN 0.469 nan 8.310 nan 0.000 0.467 290 S N 2.353 117.236 115.700 -1.362 0.000 2.568 290 S HA 0.267 4.737 4.470 0.000 0.000 0.282 290 S C -1.543 172.941 174.600 -0.193 0.000 1.338 290 S CA -0.558 57.270 58.200 -0.620 0.000 1.045 290 S CB -0.248 62.743 63.200 -0.348 0.000 0.873 290 S HN 0.714 nan 8.310 nan 0.000 0.516 291 P HA -0.282 nan 4.420 nan 0.000 0.214 291 P C 1.571 178.851 177.300 -0.032 0.000 1.164 291 P CA 1.402 64.487 63.100 -0.025 0.000 0.942 291 P CB -0.039 31.659 31.700 -0.003 0.000 0.791 292 R N -0.590 119.879 120.500 -0.052 0.000 2.162 292 R HA -0.158 4.182 4.340 0.000 0.000 0.245 292 R C 0.525 176.653 176.300 -0.288 0.000 1.129 292 R CA 1.580 57.544 56.100 -0.226 0.000 0.940 292 R CB -0.679 29.415 30.300 -0.344 0.000 0.875 292 R HN 0.162 nan 8.270 nan 0.000 0.437 293 F N -0.863 119.183 119.950 0.161 0.000 2.546 293 F HA 0.501 5.028 4.527 0.000 0.000 0.320 293 F C -0.334 175.557 175.800 0.152 0.000 1.076 293 F CA -0.954 57.171 58.000 0.209 0.000 0.928 293 F CB 1.916 41.165 39.000 0.415 0.000 1.189 293 F HN -0.103 nan 8.300 nan 0.000 0.465 294 L N 4.647 126.092 121.223 0.369 0.000 2.482 294 L HA 0.494 4.834 4.340 0.000 0.000 0.269 294 L C -1.867 175.140 176.870 0.228 0.000 0.967 294 L CA -0.520 54.447 54.840 0.212 0.000 0.851 294 L CB 1.618 43.739 42.059 0.103 0.000 1.242 294 L HN 0.625 nan 8.230 nan 0.000 0.404 295 L N 5.824 127.124 121.223 0.128 0.000 2.353 295 L HA 0.348 4.688 4.340 0.000 0.000 0.269 295 L C 0.064 176.988 176.870 0.091 0.000 1.085 295 L CA -0.242 54.640 54.840 0.070 0.000 0.938 295 L CB 1.226 43.238 42.059 -0.077 0.000 1.312 295 L HN 0.643 nan 8.230 nan 0.000 0.429 296 M N 6.733 126.433 119.600 0.166 0.000 2.146 296 M HA 0.362 4.842 4.480 0.000 0.000 0.352 296 M C -2.304 173.994 176.300 -0.003 0.000 1.343 296 M CA -1.706 53.646 55.300 0.087 0.000 1.115 296 M CB 0.631 33.291 32.600 0.099 0.000 1.657 296 M HN 0.043 nan 8.290 nan 0.000 0.471 297 P HA 0.096 nan 4.420 nan 0.000 0.271 297 P C -1.185 175.903 177.300 -0.352 0.000 1.220 297 P CA 0.311 63.207 63.100 -0.340 0.000 0.768 297 P CB 0.356 31.678 31.700 -0.631 0.000 0.848 298 E N 1.982 122.054 120.200 -0.214 0.000 2.921 298 E HA 0.247 4.597 4.350 0.000 0.000 0.203 298 E C 0.267 176.785 176.600 -0.136 0.000 0.975 298 E CA -0.173 56.145 56.400 -0.136 0.000 1.225 298 E CB 0.896 30.588 29.700 -0.014 0.000 1.048 298 E HN 0.397 nan 8.360 nan 0.000 0.477 299 R N 0.192 120.572 120.500 -0.199 0.000 2.741 299 R HA 0.443 4.783 4.340 0.000 0.000 0.276 299 R C -1.616 174.558 176.300 -0.210 0.000 1.028 299 R CA -0.289 55.691 56.100 -0.199 0.000 0.865 299 R CB 1.965 32.147 30.300 -0.197 0.000 1.268 299 R HN 0.168 nan 8.270 nan 0.000 0.475 300 S N -0.263 115.304 115.700 -0.221 0.000 2.656 300 S HA 0.415 4.885 4.470 0.000 0.000 0.265 300 S C -2.051 172.439 174.600 -0.183 0.000 1.110 300 S CA -0.884 57.258 58.200 -0.097 0.000 0.821 300 S CB 0.811 64.020 63.200 0.015 0.000 1.099 300 S HN 0.427 nan 8.310 nan 0.000 0.471 301 Y N 0.338 120.625 120.300 -0.023 0.000 2.377 301 Y HA 0.646 5.196 4.550 0.000 0.000 0.339 301 Y C 0.557 176.355 175.900 -0.170 0.000 1.011 301 Y CA -0.399 57.600 58.100 -0.168 0.000 1.093 301 Y CB 1.759 40.165 38.460 -0.090 0.000 1.201 301 Y HN 1.021 nan 8.280 nan 0.000 0.455 302 c N 5.436 123.839 118.600 -0.328 0.000 2.345 302 c HA 0.793 5.363 4.570 0.000 0.000 0.323 302 c C -1.341 172.471 174.090 -0.464 0.000 1.276 302 c CA -0.944 55.166 56.329 -0.365 0.000 1.543 302 c CB -1.491 40.790 42.510 -0.382 0.000 2.211 302 c HN 0.631 nan 8.230 nan 0.000 0.493 303 F N 4.174 124.048 119.950 -0.127 0.000 2.520 303 F HA 0.487 5.014 4.527 0.000 0.000 0.322 303 F C 0.348 176.142 175.800 -0.011 0.000 1.103 303 F CA -0.526 57.458 58.000 -0.026 0.000 0.926 303 F CB 1.363 40.355 39.000 -0.014 0.000 1.154 303 F HN 0.743 nan 8.300 nan 0.000 0.453 304 D N 1.382 121.909 120.400 0.212 0.000 2.383 304 D HA 0.291 4.931 4.640 0.000 0.000 0.248 304 D C 0.197 176.605 176.300 0.179 0.000 1.170 304 D CA -0.421 53.675 54.000 0.161 0.000 0.977 304 D CB 0.786 41.680 40.800 0.157 0.000 1.120 304 D HN 0.309 nan 8.370 nan 0.000 0.481 305 M N -0.077 119.601 119.600 0.131 0.000 2.596 305 M HA 0.136 4.616 4.480 0.000 0.000 0.364 305 M C 1.154 177.516 176.300 0.104 0.000 1.158 305 M CA -0.410 54.959 55.300 0.115 0.000 0.940 305 M CB -0.057 32.589 32.600 0.077 0.000 1.388 305 M HN 0.478 nan 8.290 nan 0.000 0.522 306 K N 2.304 122.774 120.400 0.116 0.000 2.066 306 K HA -0.189 4.131 4.320 0.000 0.000 0.221 306 K C 0.733 177.378 176.600 0.076 0.000 1.056 306 K CA 1.919 58.261 56.287 0.092 0.000 0.950 306 K CB 0.185 32.750 32.500 0.108 0.000 0.726 306 K HN 0.668 nan 8.250 nan 0.000 0.456 307 E N -0.662 119.603 120.200 0.108 0.000 2.412 307 E HA 0.272 4.622 4.350 0.000 0.000 0.279 307 E C -1.327 175.335 176.600 0.104 0.000 0.984 307 E CA -0.906 55.545 56.400 0.085 0.000 0.788 307 E CB 1.620 31.349 29.700 0.050 0.000 1.277 307 E HN -0.175 nan 8.360 nan 0.000 0.455 308 K N 0.374 120.823 120.400 0.081 0.000 2.126 308 K HA 0.625 4.945 4.320 0.000 0.000 0.257 308 K C -0.083 176.561 176.600 0.074 0.000 1.007 308 K CA -0.110 56.226 56.287 0.081 0.000 0.928 308 K CB 1.396 33.944 32.500 0.079 0.000 1.013 308 K HN 0.685 nan 8.250 nan 0.000 0.473 309 G N 1.539 110.367 108.800 0.047 0.000 2.547 309 G HA2 0.369 4.330 3.960 0.000 0.000 0.291 309 G HA3 0.369 4.330 3.960 0.000 0.000 0.291 309 G C -3.166 171.606 174.900 -0.213 0.000 1.471 309 G CA -0.910 44.156 45.100 -0.056 0.000 0.798 309 G HN 0.234 nan 8.290 nan 0.000 0.504 310 P HA 0.575 nan 4.420 nan 0.000 0.276 310 P C -0.736 176.308 177.300 -0.427 0.000 1.252 310 P CA -0.576 61.948 63.100 -0.960 0.000 0.802 310 P CB 1.526 32.084 31.700 -1.904 0.000 1.035 311 V N 0.404 120.185 119.914 -0.221 0.000 2.655 311 V HA 0.340 4.460 4.120 0.000 0.000 0.301 311 V C -0.369 175.784 176.094 0.099 0.000 1.082 311 V CA -0.422 61.927 62.300 0.082 0.000 0.899 311 V CB 1.984 33.875 31.823 0.114 0.000 1.014 311 V HN 0.465 nan 8.190 nan 0.000 0.429 312 T N 3.734 118.434 114.554 0.244 0.000 2.824 312 T HA 0.800 5.150 4.350 0.000 0.000 0.280 312 T C -0.103 174.660 174.700 0.106 0.000 0.995 312 T CA -0.314 61.868 62.100 0.136 0.000 1.009 312 T CB 1.738 70.684 68.868 0.130 0.000 0.955 312 T HN 1.027 nan 8.240 nan 0.000 0.452 313 A N 2.720 125.535 122.820 -0.009 0.000 2.353 313 A HA 0.700 5.020 4.320 0.000 0.000 0.299 313 A C -0.523 177.080 177.584 0.032 0.000 1.089 313 A CA -0.655 51.377 52.037 -0.010 0.000 0.736 313 A CB 0.915 19.706 19.000 -0.348 0.000 1.195 313 A HN 0.672 nan 8.150 nan 0.000 0.447 314 V N 3.375 123.349 119.914 0.101 0.000 2.509 314 V HA 0.326 4.446 4.120 0.000 0.000 0.284 314 V C 0.679 176.816 176.094 0.072 0.000 1.047 314 V CA -0.544 61.738 62.300 -0.029 0.000 0.952 314 V CB 1.332 32.950 31.823 -0.342 0.000 0.988 314 V HN 1.032 nan 8.190 nan 0.000 0.469 315 Q N 2.718 122.537 119.800 0.033 0.000 2.364 315 Q HA 0.276 4.616 4.340 0.000 0.000 0.267 315 Q C -0.300 175.783 176.000 0.137 0.000 0.999 315 Q CA 0.053 55.910 55.803 0.090 0.000 0.886 315 Q CB 0.842 29.639 28.738 0.099 0.000 1.243 315 Q HN 0.588 nan 8.270 nan 0.000 0.415 316 S N 4.845 120.586 115.700 0.068 0.000 2.594 316 S HA 0.530 5.000 4.470 0.000 0.000 0.322 316 S C -0.418 174.010 174.600 -0.288 0.000 1.085 316 S CA -0.804 57.374 58.200 -0.037 0.000 1.116 316 S CB 0.176 63.339 63.200 -0.062 0.000 0.979 316 S HN 0.577 nan 8.310 nan 0.000 0.465 317 I N -0.206 120.143 120.570 -0.369 0.000 3.174 317 I HA 0.657 4.827 4.170 0.000 0.000 0.313 317 I C -1.033 174.735 176.117 -0.583 0.000 1.155 317 I CA -1.409 59.617 61.300 -0.456 0.000 0.977 317 I CB 1.331 39.200 38.000 -0.219 0.000 1.248 317 I HN 0.531 nan 8.210 nan 0.000 0.453 318 W N 0.956 122.069 121.300 -0.313 0.000 2.283 318 W HA 0.608 5.268 4.660 0.000 0.000 0.341 318 W C 1.082 177.515 176.519 -0.143 0.000 1.206 318 W CA -0.428 56.673 57.345 -0.405 0.000 1.294 318 W CB 1.190 30.375 29.460 -0.458 0.000 1.154 318 W HN 0.738 nan 8.180 nan 0.000 0.613 319 G N 1.273 110.405 108.800 0.554 0.000 2.611 319 G HA2 0.195 4.155 3.960 0.000 0.000 0.273 319 G HA3 0.195 4.155 3.960 0.000 0.000 0.273 319 G C -0.726 174.426 174.900 0.420 0.000 1.305 319 G CA -0.657 44.832 45.100 0.649 0.000 1.010 319 G HN 0.318 nan 8.290 nan 0.000 0.509 320 K N -0.834 119.735 120.400 0.281 0.000 2.355 320 K HA 0.482 4.802 4.320 0.000 0.000 0.270 320 K C 1.072 177.764 176.600 0.154 0.000 1.003 320 K CA 1.253 57.645 56.287 0.176 0.000 0.957 320 K CB 0.719 33.290 32.500 0.117 0.000 0.939 320 K HN 1.098 nan 8.250 nan 0.000 0.482 321 G N 3.378 112.221 108.800 0.071 0.000 3.435 321 G HA2 -0.163 3.797 3.960 0.000 0.000 0.197 321 G HA3 -0.163 3.797 3.960 0.000 0.000 0.197 321 G C -0.793 174.042 174.900 -0.109 0.000 1.497 321 G CA -0.074 45.028 45.100 0.003 0.000 1.043 321 G HN 0.684 nan 8.290 nan 0.000 0.466 322 R N 1.374 121.710 120.500 -0.273 0.000 2.598 322 R HA 0.730 5.070 4.340 0.000 0.000 0.279 322 R C -0.574 175.635 176.300 -0.152 0.000 0.984 322 R CA -0.765 55.005 56.100 -0.549 0.000 0.999 322 R CB 1.913 31.217 30.300 -1.661 0.000 1.114 322 R HN 0.297 nan 8.270 nan 0.000 0.493 323 E N 1.529 121.729 120.200 -0.000 0.000 2.290 323 E HA 0.112 4.462 4.350 0.000 0.000 0.277 323 E C -0.718 176.011 176.600 0.215 0.000 1.035 323 E CA -0.047 56.429 56.400 0.127 0.000 0.873 323 E CB 0.907 30.689 29.700 0.137 0.000 1.029 323 E HN 0.583 nan 8.360 nan 0.000 0.419 324 S N 3.030 118.805 115.700 0.125 0.000 2.768 324 S HA 0.480 4.950 4.470 0.000 0.000 0.300 324 S C -0.798 173.719 174.600 -0.139 0.000 1.122 324 S CA -0.898 57.295 58.200 -0.013 0.000 0.995 324 S CB 1.166 64.287 63.200 -0.131 0.000 1.195 324 S HN 0.707 nan 8.310 nan 0.000 0.547 325 D N -1.839 118.344 120.400 -0.362 0.000 2.602 325 D HA 0.356 4.996 4.640 0.000 0.000 0.236 325 D C -1.578 174.320 176.300 -0.670 0.000 1.209 325 D CA -0.695 53.083 54.000 -0.370 0.000 0.831 325 D CB 0.239 40.965 40.800 -0.123 0.000 1.478 325 D HN 0.438 nan 8.370 nan 0.000 0.438 326 Y N 0.317 120.626 120.300 0.016 0.000 2.681 326 Y HA 0.508 5.058 4.550 0.000 0.000 0.267 326 Y C 1.958 177.870 175.900 0.020 0.000 1.166 326 Y CA -0.198 57.913 58.100 0.018 0.000 1.209 326 Y CB 0.332 38.804 38.460 0.020 0.000 1.161 326 Y HN 0.643 nan 8.280 nan 0.000 0.534 327 A N 0.155 123.007 122.820 0.053 0.000 1.884 327 A HA -0.230 4.090 4.320 0.000 0.000 0.219 327 A C 2.227 179.857 177.584 0.076 0.000 1.197 327 A CA 2.722 54.785 52.037 0.043 0.000 0.637 327 A CB -1.099 17.894 19.000 -0.012 0.000 0.827 327 A HN 0.261 nan 8.150 nan 0.000 0.450 328 V N 0.847 120.809 119.914 0.080 0.000 2.231 328 V HA -0.364 3.756 4.120 0.000 0.000 0.248 328 V C 2.108 178.296 176.094 0.156 0.000 1.054 328 V CA 2.606 65.000 62.300 0.156 0.000 1.015 328 V CB -1.587 30.321 31.823 0.142 0.000 0.638 328 V HN 0.607 nan 8.190 nan 0.000 0.444 329 D N -0.103 120.383 120.400 0.143 0.000 2.108 329 D HA -0.261 4.379 4.640 0.000 0.000 0.190 329 D C 2.191 178.553 176.300 0.103 0.000 0.995 329 D CA 1.915 55.995 54.000 0.133 0.000 0.834 329 D CB -0.426 40.499 40.800 0.208 0.000 0.967 329 D HN 0.543 nan 8.370 nan 0.000 0.446 330 Q N 0.156 120.024 119.800 0.113 0.000 2.029 330 Q HA -0.263 4.077 4.340 0.000 0.000 0.209 330 Q C 2.120 178.162 176.000 0.070 0.000 0.999 330 Q CA 2.266 58.115 55.803 0.077 0.000 0.857 330 Q CB -0.343 28.439 28.738 0.074 0.000 0.926 330 Q HN 0.319 nan 8.270 nan 0.000 0.415 331 A N -0.153 122.722 122.820 0.092 0.000 1.859 331 A HA -0.288 4.032 4.320 0.000 0.000 0.217 331 A C 2.446 180.114 177.584 0.140 0.000 1.198 331 A CA 1.675 53.780 52.037 0.114 0.000 0.629 331 A CB -1.569 17.513 19.000 0.137 0.000 0.830 331 A HN 0.700 nan 8.150 nan 0.000 0.446 332 c N -0.430 118.245 118.600 0.124 0.000 2.393 332 c HA -0.133 4.437 4.570 0.000 0.000 0.276 332 c C 2.650 176.741 174.090 0.001 0.000 1.215 332 c CA 1.341 57.659 56.329 -0.018 0.000 1.743 332 c CB -1.651 40.788 42.510 -0.118 0.000 2.044 332 c HN 0.604 nan 8.230 nan 0.000 0.464 333 L N 1.357 122.589 121.223 0.015 0.000 2.349 333 L HA -0.082 4.259 4.340 0.000 0.000 0.220 333 L C 2.094 178.971 176.870 0.012 0.000 1.130 333 L CA 1.738 56.583 54.840 0.009 0.000 0.791 333 L CB -0.566 41.500 42.059 0.012 0.000 0.918 333 L HN 0.561 nan 8.230 nan 0.000 0.444 334 S N -2.346 113.367 115.700 0.023 0.000 2.583 334 S HA 0.123 4.593 4.470 0.000 0.000 0.239 334 S C 0.547 175.155 174.600 0.015 0.000 0.966 334 S CA -0.218 57.992 58.200 0.016 0.000 0.973 334 S CB -0.130 63.080 63.200 0.016 0.000 0.794 334 S HN 0.369 nan 8.310 nan 0.000 0.463 335 T N 0.927 115.492 114.554 0.019 0.000 2.971 335 T HA 0.532 4.883 4.350 0.000 0.000 0.304 335 T C -3.485 171.224 174.700 0.015 0.000 1.038 335 T CA -1.807 60.304 62.100 0.017 0.000 1.007 335 T CB 1.885 70.775 68.868 0.036 0.000 1.055 335 T HN -0.008 nan 8.240 nan 0.000 0.451 336 P HA 0.422 nan 4.420 nan 0.000 0.271 336 P C 1.020 178.349 177.300 0.049 0.000 1.216 336 P CA 0.925 64.037 63.100 0.020 0.000 0.771 336 P CB 0.814 32.521 31.700 0.012 0.000 0.864 337 G N 1.698 110.548 108.800 0.084 0.000 2.284 337 G HA2 -0.225 3.735 3.960 0.000 0.000 0.216 337 G HA3 -0.225 3.735 3.960 0.000 0.000 0.216 337 G C 0.191 175.174 174.900 0.137 0.000 1.009 337 G CA -0.012 45.192 45.100 0.173 0.000 0.625 337 G HN 0.931 nan 8.290 nan 0.000 0.501 338 c N 0.569 119.194 118.600 0.042 0.000 2.366 338 c HA 0.928 5.499 4.570 0.000 0.000 0.345 338 c C 0.318 174.403 174.090 -0.009 0.000 1.209 338 c CA -1.030 55.284 56.329 -0.025 0.000 2.050 338 c CB 0.775 43.165 42.510 -0.201 0.000 2.359 338 c HN 0.437 nan 8.230 nan 0.000 0.527 339 M N 3.399 122.998 119.600 -0.001 0.000 2.227 339 M HA 0.466 4.946 4.480 0.000 0.000 0.335 339 M C -0.542 175.747 176.300 -0.018 0.000 1.053 339 M CA -0.432 54.877 55.300 0.015 0.000 0.973 339 M CB 1.615 34.255 32.600 0.066 0.000 1.623 339 M HN 0.746 nan 8.290 nan 0.000 0.434 340 L N 4.449 125.661 121.223 -0.020 0.000 2.312 340 L HA 0.609 4.949 4.340 0.000 0.000 0.281 340 L C -1.279 175.592 176.870 0.002 0.000 1.070 340 L CA -0.098 54.731 54.840 -0.018 0.000 0.805 340 L CB 0.668 42.723 42.059 -0.008 0.000 1.174 340 L HN 0.574 nan 8.230 nan 0.000 0.434 341 I N 4.744 125.313 120.570 -0.001 0.000 2.355 341 I HA 0.428 4.598 4.170 0.000 0.000 0.288 341 I C -0.372 175.747 176.117 0.004 0.000 0.999 341 I CA 0.018 61.316 61.300 -0.004 0.000 1.163 341 I CB 1.524 39.502 38.000 -0.037 0.000 1.316 341 I HN 0.683 nan 8.210 nan 0.000 0.454 342 Q N 5.770 125.583 119.800 0.022 0.000 2.413 342 Q HA 0.642 4.982 4.340 0.000 0.000 0.276 342 Q C -1.173 174.855 176.000 0.047 0.000 1.099 342 Q CA -1.267 54.563 55.803 0.046 0.000 0.814 342 Q CB 2.506 31.281 28.738 0.062 0.000 1.379 342 Q HN 0.341 nan 8.270 nan 0.000 0.436 343 K N 1.034 121.477 120.400 0.073 0.000 2.118 343 K HA 0.200 4.521 4.320 0.000 0.000 0.267 343 K C 0.443 177.084 176.600 0.068 0.000 0.991 343 K CA -0.603 55.729 56.287 0.074 0.000 0.916 343 K CB 1.245 33.813 32.500 0.113 0.000 1.041 343 K HN 0.555 nan 8.250 nan 0.000 0.455 344 Q N 1.389 121.219 119.800 0.050 0.000 2.200 344 Q HA 0.045 4.385 4.340 0.000 0.000 0.197 344 Q C 0.107 176.136 176.000 0.048 0.000 0.953 344 Q CA 1.246 57.072 55.803 0.038 0.000 0.851 344 Q CB 0.125 28.877 28.738 0.023 0.000 0.938 344 Q HN 0.463 nan 8.270 nan 0.000 0.488 345 K N 1.776 122.205 120.400 0.049 0.000 2.090 345 K HA 0.332 4.652 4.320 0.000 0.000 0.249 345 K C -2.224 174.426 176.600 0.083 0.000 0.995 345 K CA -1.806 54.512 56.287 0.052 0.000 0.914 345 K CB 0.229 32.747 32.500 0.031 0.000 1.057 345 K HN -0.033 nan 8.250 nan 0.000 0.462 346 P HA -0.040 nan 4.420 nan 0.000 0.277 346 P C -1.120 176.279 177.300 0.165 0.000 1.276 346 P CA -0.162 63.024 63.100 0.144 0.000 0.788 346 P CB 0.350 32.127 31.700 0.128 0.000 1.114 347 Y N 0.704 121.065 120.300 0.103 0.000 2.313 347 Y HA 0.433 4.983 4.550 0.000 0.000 0.332 347 Y C 0.290 176.257 175.900 0.112 0.000 1.071 347 Y CA -0.129 58.038 58.100 0.112 0.000 1.169 347 Y CB 0.388 38.935 38.460 0.145 0.000 1.192 347 Y HN 0.101 nan 8.280 nan 0.000 0.487 348 I N 4.008 124.498 120.570 -0.133 0.000 2.560 348 I HA 0.491 4.662 4.170 0.000 0.000 0.283 348 I C -0.179 175.846 176.117 -0.153 0.000 1.115 348 I CA -0.595 60.677 61.300 -0.046 0.000 1.066 348 I CB 1.108 39.091 38.000 -0.029 0.000 1.221 348 I HN 0.733 nan 8.210 nan 0.000 0.450 349 G N 3.566 112.349 108.800 -0.029 0.000 2.425 349 G HA2 0.340 4.300 3.960 0.000 0.000 0.302 349 G HA3 0.340 4.300 3.960 0.000 0.000 0.302 349 G C 0.440 175.346 174.900 0.010 0.000 1.159 349 G CA -0.233 44.865 45.100 -0.002 0.000 0.865 349 G HN 0.899 nan 8.290 nan 0.000 0.515 350 E N 1.131 121.334 120.200 0.004 0.000 2.021 350 E HA -0.009 4.341 4.350 0.000 0.000 0.189 350 E C 2.510 179.116 176.600 0.010 0.000 0.980 350 E CA 1.089 57.485 56.400 -0.006 0.000 0.803 350 E CB -0.211 29.475 29.700 -0.024 0.000 0.766 350 E HN 0.451 nan 8.360 nan 0.000 0.449 351 A N 0.969 123.810 122.820 0.034 0.000 1.892 351 A HA -0.154 4.166 4.320 0.000 0.000 0.218 351 A C 0.776 178.369 177.584 0.014 0.000 1.188 351 A CA 2.174 54.222 52.037 0.019 0.000 0.631 351 A CB -0.637 18.380 19.000 0.029 0.000 0.822 351 A HN 0.705 nan 8.150 nan 0.000 0.447 352 D N -5.369 115.065 120.400 0.056 0.000 2.768 352 D HA 0.278 4.918 4.640 0.000 0.000 0.327 352 D C -0.454 175.875 176.300 0.049 0.000 1.302 352 D CA -0.268 53.745 54.000 0.023 0.000 0.897 352 D CB -0.127 40.668 40.800 -0.008 0.000 1.420 352 D HN -0.159 nan 8.370 nan 0.000 0.494 353 D N -1.199 119.154 120.400 -0.077 0.000 2.265 353 D HA -0.128 4.512 4.640 0.000 0.000 0.208 353 D C 0.555 176.886 176.300 0.051 0.000 0.977 353 D CA 1.421 55.342 54.000 -0.132 0.000 0.871 353 D CB -0.155 40.426 40.800 -0.365 0.000 0.925 353 D HN 0.489 nan 8.370 nan 0.000 0.485 354 H N -2.082 117.239 119.070 0.418 0.000 2.784 354 H HA 0.195 4.751 4.556 0.000 0.000 0.273 354 H C -0.387 175.204 175.328 0.438 0.000 1.112 354 H CA -0.306 56.053 56.048 0.517 0.000 1.162 354 H CB 0.481 30.537 29.762 0.490 0.000 1.586 354 H HN 0.035 nan 8.280 nan 0.000 0.548 355 H N -0.379 118.984 119.070 0.489 0.000 2.782 355 H HA 0.448 5.004 4.556 0.000 0.000 0.347 355 H C 0.355 175.799 175.328 0.193 0.000 1.038 355 H CA -0.667 55.605 56.048 0.373 0.000 1.255 355 H CB 1.903 31.791 29.762 0.208 0.000 1.623 355 H HN 0.362 nan 8.280 nan 0.000 0.525 356 G N 2.675 111.611 108.800 0.227 0.000 2.600 356 G HA2 -0.211 3.749 3.960 0.000 0.000 0.251 356 G HA3 -0.211 3.749 3.960 0.000 0.000 0.251 356 G C -0.576 174.248 174.900 -0.127 0.000 1.142 356 G CA -0.202 44.924 45.100 0.044 0.000 0.994 356 G HN 0.797 nan 8.290 nan 0.000 0.511 357 D N -0.325 119.871 120.400 -0.340 0.000 2.264 357 D HA 0.426 5.066 4.640 0.000 0.000 0.250 357 D C 1.410 177.586 176.300 -0.207 0.000 1.113 357 D CA -0.160 53.549 54.000 -0.486 0.000 0.871 357 D CB 0.862 41.013 40.800 -1.083 0.000 1.167 357 D HN 0.252 nan 8.370 nan 0.000 0.447 358 Q N 2.880 122.593 119.800 -0.145 0.000 1.985 358 Q HA -0.294 4.046 4.340 0.000 0.000 0.207 358 Q C 1.507 177.478 176.000 -0.048 0.000 0.996 358 Q CA 1.972 57.730 55.803 -0.074 0.000 0.851 358 Q CB -0.050 28.654 28.738 -0.057 0.000 0.921 358 Q HN 0.810 nan 8.270 nan 0.000 0.418 359 E N -0.167 120.004 120.200 -0.048 0.000 2.055 359 E HA -0.315 4.035 4.350 0.000 0.000 0.209 359 E C 2.000 178.598 176.600 -0.002 0.000 1.036 359 E CA 2.093 58.484 56.400 -0.015 0.000 0.849 359 E CB -0.287 29.411 29.700 -0.003 0.000 0.767 359 E HN 0.346 nan 8.360 nan 0.000 0.461 360 M N 0.965 120.564 119.600 -0.001 0.000 2.143 360 M HA -0.231 4.249 4.480 0.000 0.000 0.258 360 M C 1.955 178.259 176.300 0.007 0.000 1.071 360 M CA 1.775 57.084 55.300 0.014 0.000 1.088 360 M CB -0.191 32.466 32.600 0.095 0.000 1.360 360 M HN 0.095 nan 8.290 nan 0.000 0.404 361 R N 0.138 120.642 120.500 0.008 0.000 2.066 361 R HA -0.146 4.194 4.340 0.000 0.000 0.232 361 R C 1.920 178.239 176.300 0.031 0.000 1.131 361 R CA 1.849 57.959 56.100 0.016 0.000 0.955 361 R CB -0.934 29.367 30.300 0.001 0.000 0.851 361 R HN 0.688 nan 8.270 nan 0.000 0.432 362 E N 0.904 121.123 120.200 0.033 0.000 2.478 362 E HA -0.082 4.268 4.350 0.000 0.000 0.198 362 E C 1.899 178.547 176.600 0.081 0.000 1.046 362 E CA 0.513 56.949 56.400 0.060 0.000 0.870 362 E CB -0.100 29.626 29.700 0.045 0.000 0.818 362 E HN 0.335 nan 8.360 nan 0.000 0.527 363 L N 0.353 121.608 121.223 0.054 0.000 2.130 363 L HA 0.011 4.351 4.340 0.000 0.000 0.200 363 L C 2.078 178.983 176.870 0.058 0.000 1.075 363 L CA 0.646 55.522 54.840 0.059 0.000 0.768 363 L CB -0.002 42.065 42.059 0.015 0.000 0.933 363 L HN 0.161 nan 8.230 nan 0.000 0.451 364 L N -0.570 120.659 121.223 0.009 0.000 2.645 364 L HA 0.041 4.381 4.340 0.000 0.000 0.235 364 L C 2.180 179.052 176.870 0.004 0.000 1.150 364 L CA -0.091 54.739 54.840 -0.018 0.000 0.911 364 L CB -0.397 41.640 42.059 -0.037 0.000 1.077 364 L HN 0.203 nan 8.230 nan 0.000 0.438 365 S N -0.118 115.621 115.700 0.065 0.000 2.402 365 S HA -0.090 4.380 4.470 0.000 0.000 0.229 365 S C 2.186 176.837 174.600 0.085 0.000 1.021 365 S CA 0.818 59.075 58.200 0.094 0.000 0.974 365 S CB -0.676 62.629 63.200 0.175 0.000 0.800 365 S HN 0.498 nan 8.310 nan 0.000 0.484 366 G N 2.375 111.226 108.800 0.085 0.000 2.462 366 G HA2 -0.105 3.855 3.960 0.000 0.000 0.220 366 G HA3 -0.105 3.855 3.960 0.000 0.000 0.220 366 G C 1.216 175.866 174.900 -0.417 0.000 1.121 366 G CA 0.640 45.626 45.100 -0.190 0.000 0.758 366 G HN 0.525 nan 8.290 nan 0.000 0.559 367 L N 0.389 121.403 121.223 -0.350 0.000 2.551 367 L HA -0.038 4.302 4.340 0.000 0.000 0.230 367 L C 1.638 178.329 176.870 -0.299 0.000 1.163 367 L CA 0.584 55.146 54.840 -0.463 0.000 0.826 367 L CB -0.148 41.691 42.059 -0.368 0.000 0.943 367 L HN 0.106 nan 8.230 nan 0.000 0.452 368 D N -1.729 118.498 120.400 -0.288 0.000 2.366 368 D HA 0.050 4.690 4.640 0.000 0.000 0.205 368 D C 0.229 176.235 176.300 -0.490 0.000 1.022 368 D CA 0.550 54.329 54.000 -0.369 0.000 0.868 368 D CB 0.394 40.883 40.800 -0.518 0.000 0.953 368 D HN 0.149 nan 8.370 nan 0.000 0.514 369 Y N 0.650 120.864 120.300 -0.143 0.000 2.631 369 Y HA 0.400 4.950 4.550 0.000 0.000 0.328 369 Y C 0.525 176.315 175.900 -0.184 0.000 1.118 369 Y CA -1.038 57.001 58.100 -0.102 0.000 1.206 369 Y CB 1.032 39.482 38.460 -0.016 0.000 1.337 369 Y HN -0.379 nan 8.280 nan 0.000 0.515 370 E N 0.961 121.224 120.200 0.105 0.000 2.109 370 E HA 0.590 4.940 4.350 0.000 0.000 0.278 370 E C -0.896 175.743 176.600 0.066 0.000 0.954 370 E CA -0.662 55.756 56.400 0.029 0.000 0.779 370 E CB 1.199 30.940 29.700 0.068 0.000 1.093 370 E HN 0.671 nan 8.360 nan 0.000 0.401 371 A N 3.325 126.148 122.820 0.006 0.000 2.257 371 A HA 0.313 4.633 4.320 0.000 0.000 0.289 371 A C 0.953 178.627 177.584 0.150 0.000 1.095 371 A CA -0.322 51.820 52.037 0.175 0.000 0.836 371 A CB 0.807 19.931 19.000 0.207 0.000 1.111 371 A HN 0.674 nan 8.150 nan 0.000 0.497 372 R N -1.136 119.472 120.500 0.179 0.000 2.189 372 R HA 0.107 4.448 4.340 0.000 0.000 0.203 372 R C 0.179 176.543 176.300 0.106 0.000 1.012 372 R CA 1.224 57.390 56.100 0.111 0.000 1.015 372 R CB -0.080 30.270 30.300 0.083 0.000 0.938 372 R HN 0.850 nan 8.270 nan 0.000 0.472 373 C N -0.133 119.256 119.300 0.148 0.000 3.239 373 C HA 0.638 5.098 4.460 0.000 0.000 0.329 373 C C -1.328 173.781 174.990 0.197 0.000 1.252 373 C CA -1.119 57.982 59.018 0.138 0.000 1.323 373 C CB 1.175 28.967 27.740 0.086 0.000 1.663 373 C HN 0.317 nan 8.230 nan 0.000 0.487 374 I N 2.564 123.246 120.570 0.186 0.000 2.619 374 I HA 0.890 5.060 4.170 0.000 0.000 0.292 374 I C -0.343 175.879 176.117 0.176 0.000 1.100 374 I CA -0.152 61.275 61.300 0.211 0.000 1.043 374 I CB 2.040 40.144 38.000 0.173 0.000 1.239 374 I HN 1.003 nan 8.210 nan 0.000 0.420 375 S N 2.998 118.778 115.700 0.134 0.000 2.685 375 S HA 0.363 4.833 4.470 0.000 0.000 0.282 375 S C 0.224 174.850 174.600 0.044 0.000 1.159 375 S CA -0.538 57.693 58.200 0.053 0.000 0.833 375 S CB 1.884 65.074 63.200 -0.017 0.000 1.151 375 S HN 0.754 nan 8.310 nan 0.000 0.485 376 Q N 0.589 120.383 119.800 -0.010 0.000 2.515 376 Q HA 0.275 4.615 4.340 0.000 0.000 0.212 376 Q C 1.310 177.291 176.000 -0.030 0.000 0.970 376 Q CA 1.343 57.138 55.803 -0.014 0.000 0.941 376 Q CB -0.432 28.280 28.738 -0.044 0.000 0.998 376 Q HN 0.631 nan 8.270 nan 0.000 0.518 377 S N -1.061 114.610 115.700 -0.048 0.000 2.540 377 S HA 0.530 5.000 4.470 0.000 0.000 0.218 377 S C 0.104 174.693 174.600 -0.018 0.000 0.977 377 S CA 0.385 58.551 58.200 -0.058 0.000 0.918 377 S CB 0.294 63.426 63.200 -0.114 0.000 0.806 377 S HN 0.667 nan 8.310 nan 0.000 0.496 378 G N 0.955 109.776 108.800 0.035 0.000 2.343 378 G HA2 0.057 4.017 3.960 0.000 0.000 0.465 378 G HA3 0.057 4.017 3.960 0.000 0.000 0.465 378 G C -1.380 173.619 174.900 0.165 0.000 1.282 378 G CA -0.475 44.673 45.100 0.080 0.000 0.996 378 G HN 0.345 nan 8.290 nan 0.000 0.521 379 W N -0.852 120.443 121.300 -0.008 0.000 2.850 379 W HA 0.861 5.521 4.660 0.000 0.000 0.349 379 W C -0.971 175.545 176.519 -0.006 0.000 1.133 379 W CA -0.937 56.407 57.345 -0.001 0.000 1.117 379 W CB 1.232 30.696 29.460 0.007 0.000 1.442 379 W HN 1.384 nan 8.180 nan 0.000 0.575 380 V N 2.676 122.694 119.914 0.174 0.000 2.777 380 V HA 0.343 4.463 4.120 0.000 0.000 0.306 380 V C -0.377 175.818 176.094 0.168 0.000 1.112 380 V CA -0.567 61.691 62.300 -0.069 0.000 0.917 380 V CB 1.897 33.689 31.823 -0.051 0.000 1.018 380 V HN 0.778 nan 8.190 nan 0.000 0.426 381 N N 3.344 122.089 118.700 0.075 0.000 2.184 381 N HA 0.191 4.931 4.740 0.000 0.000 0.206 381 N C 0.253 175.804 175.510 0.069 0.000 1.151 381 N CA -0.189 52.981 53.050 0.199 0.000 0.878 381 N CB 0.593 39.303 38.487 0.372 0.000 1.014 381 N HN 0.782 nan 8.380 nan 0.000 0.512 382 E N -0.034 120.166 120.200 -0.000 0.000 2.816 382 E HA 0.107 4.458 4.350 0.000 0.000 0.260 382 E C 0.443 177.049 176.600 0.011 0.000 1.414 382 E CA 0.328 56.725 56.400 -0.005 0.000 1.074 382 E CB 0.706 30.388 29.700 -0.029 0.000 1.123 382 E HN 0.104 nan 8.360 nan 0.000 0.664 383 T N -1.322 113.240 114.554 0.013 0.000 2.975 383 T HA 0.074 4.424 4.350 0.000 0.000 0.261 383 T C 0.478 175.160 174.700 -0.030 0.000 0.984 383 T CA 0.267 62.369 62.100 0.004 0.000 0.911 383 T CB 0.052 68.936 68.868 0.026 0.000 1.127 383 T HN 0.345 nan 8.240 nan 0.000 0.514 384 S N 2.686 118.382 115.700 -0.007 0.000 2.566 384 S HA 0.201 4.671 4.470 0.000 0.000 0.280 384 S C -1.389 173.101 174.600 -0.184 0.000 1.343 384 S CA -0.694 57.472 58.200 -0.057 0.000 1.036 384 S CB 0.955 64.209 63.200 0.089 0.000 0.866 384 S HN 0.271 nan 8.310 nan 0.000 0.526 385 P HA 0.286 nan 4.420 nan 0.000 0.257 385 P C -0.747 176.112 177.300 -0.736 0.000 1.325 385 P CA 0.048 62.795 63.100 -0.589 0.000 0.850 385 P CB -0.318 30.880 31.700 -0.837 0.000 1.324 386 F N -0.824 119.057 119.950 -0.116 0.000 2.603 386 F HA 0.616 5.143 4.527 0.000 0.000 0.317 386 F C 0.511 176.297 175.800 -0.023 0.000 1.066 386 F CA -0.571 57.399 58.000 -0.050 0.000 0.941 386 F CB 2.170 41.157 39.000 -0.022 0.000 1.291 386 F HN -0.365 nan 8.300 nan 0.000 0.472 387 T N -0.541 114.139 114.554 0.209 0.000 2.868 387 T HA 0.364 4.714 4.350 0.000 0.000 0.306 387 T C 0.205 174.968 174.700 0.104 0.000 1.224 387 T CA -0.589 61.577 62.100 0.110 0.000 1.012 387 T CB 1.499 70.402 68.868 0.057 0.000 1.221 387 T HN 0.555 nan 8.240 nan 0.000 0.499 388 E N 1.768 122.006 120.200 0.063 0.000 2.047 388 E HA 0.139 4.489 4.350 0.000 0.000 0.191 388 E C 0.643 177.277 176.600 0.056 0.000 0.987 388 E CA 1.107 57.536 56.400 0.047 0.000 0.799 388 E CB 0.042 29.756 29.700 0.024 0.000 0.752 388 E HN 0.568 nan 8.360 nan 0.000 0.449 389 K N -0.049 120.385 120.400 0.057 0.000 2.259 389 K HA 0.154 4.474 4.320 0.000 0.000 0.249 389 K C -1.108 175.563 176.600 0.118 0.000 0.942 389 K CA -1.121 55.212 56.287 0.077 0.000 0.816 389 K CB 0.908 33.435 32.500 0.044 0.000 1.155 389 K HN -0.019 nan 8.250 nan 0.000 0.428 390 Y N 4.577 124.878 120.300 0.002 0.000 2.729 390 Y HA 0.005 4.555 4.550 0.000 0.000 0.331 390 Y C -0.511 175.383 175.900 -0.010 0.000 1.208 390 Y CA 0.132 58.230 58.100 -0.004 0.000 1.521 390 Y CB 0.016 38.472 38.460 -0.006 0.000 1.233 390 Y HN 0.405 nan 8.280 nan 0.000 0.539 391 L N 7.441 128.593 121.223 -0.118 0.000 2.456 391 L HA 0.072 4.412 4.340 0.000 0.000 0.272 391 L C 0.130 176.623 176.870 -0.629 0.000 1.189 391 L CA -0.235 54.443 54.840 -0.270 0.000 0.846 391 L CB 0.336 42.333 42.059 -0.104 0.000 1.111 391 L HN 0.568 nan 8.230 nan 0.000 0.475 392 L N 5.507 126.472 121.223 -0.430 0.000 2.360 392 L HA 0.131 4.471 4.340 0.000 0.000 0.276 392 L C -1.126 175.577 176.870 -0.278 0.000 1.121 392 L CA -1.461 53.121 54.840 -0.430 0.000 0.845 392 L CB 0.762 42.669 42.059 -0.253 0.000 1.143 392 L HN 0.447 nan 8.230 nan 0.000 0.452 393 P HA -0.261 nan 4.420 nan 0.000 0.228 393 P C -2.021 175.183 177.300 -0.159 0.000 0.798 393 P CA 1.622 64.637 63.100 -0.142 0.000 1.070 393 P CB -1.600 30.049 31.700 -0.085 0.000 0.714 394 P HA 0.080 nan 4.420 nan 0.000 0.269 394 P C -0.424 176.766 177.300 -0.184 0.000 1.263 394 P CA 0.821 63.831 63.100 -0.151 0.000 0.813 394 P CB -0.466 31.234 31.700 0.000 0.000 0.868 395 K N 2.441 122.559 120.400 -0.470 0.000 2.523 395 K HA 0.722 5.042 4.320 0.000 0.000 0.257 395 K C -1.435 174.796 176.600 -0.615 0.000 0.932 395 K CA -0.815 55.290 56.287 -0.303 0.000 0.812 395 K CB 1.524 33.930 32.500 -0.157 0.000 1.326 395 K HN 0.005 nan 8.250 nan 0.000 0.433 396 F N 0.570 120.503 119.950 -0.029 0.000 2.565 396 F HA 0.784 5.311 4.527 0.000 0.000 0.313 396 F C 0.745 176.539 175.800 -0.009 0.000 1.091 396 F CA 0.174 58.157 58.000 -0.028 0.000 0.915 396 F CB 2.432 41.397 39.000 -0.058 0.000 1.208 396 F HN 0.985 nan 8.300 nan 0.000 0.453 397 G N 1.783 110.677 108.800 0.156 0.000 2.384 397 G HA2 -0.084 3.876 3.960 0.000 0.000 0.204 397 G HA3 -0.084 3.876 3.960 0.000 0.000 0.204 397 G C -0.995 173.931 174.900 0.044 0.000 1.237 397 G CA -1.253 43.906 45.100 0.098 0.000 1.060 397 G HN 0.647 nan 8.290 nan 0.000 0.514 398 R N 0.274 120.793 120.500 0.031 0.000 3.956 398 R HA 0.475 4.816 4.340 0.000 0.000 0.237 398 R C 0.196 176.484 176.300 -0.020 0.000 1.552 398 R CA -0.065 56.032 56.100 -0.006 0.000 1.529 398 R CB -0.635 29.658 30.300 -0.012 0.000 1.376 398 R HN 0.643 nan 8.270 nan 0.000 0.733 399 C N 3.322 122.611 119.300 -0.019 0.000 2.637 399 C HA 0.214 4.674 4.460 0.000 0.000 0.418 399 C C -1.235 173.716 174.990 -0.065 0.000 1.319 399 C CA -1.401 57.603 59.018 -0.024 0.000 1.949 399 C CB -0.156 27.576 27.740 -0.014 0.000 2.639 399 C HN 0.533 nan 8.230 nan 0.000 0.594 400 P HA 0.338 nan 4.420 nan 0.000 0.272 400 P C -1.109 176.135 177.300 -0.093 0.000 1.240 400 P CA -0.119 62.900 63.100 -0.134 0.000 0.791 400 P CB 0.551 32.199 31.700 -0.087 0.000 0.978 401 L N 0.472 121.599 121.223 -0.159 0.000 2.334 401 L HA 0.593 4.934 4.340 0.000 0.000 0.272 401 L C 0.682 177.626 176.870 0.123 0.000 1.020 401 L CA -0.936 53.881 54.840 -0.038 0.000 0.812 401 L CB 0.661 42.654 42.059 -0.111 0.000 1.264 401 L HN 0.392 nan 8.230 nan 0.000 0.439 402 A N 1.446 124.351 122.820 0.142 0.000 2.440 402 A HA 0.775 5.095 4.320 0.000 0.000 0.251 402 A C -0.109 177.589 177.584 0.189 0.000 1.089 402 A CA 0.304 52.435 52.037 0.156 0.000 0.779 402 A CB 0.003 19.074 19.000 0.118 0.000 1.022 402 A HN 0.927 nan 8.150 nan 0.000 0.492 403 A N 3.196 126.109 122.820 0.155 0.000 2.555 403 A HA 0.562 4.882 4.320 0.000 0.000 0.297 403 A C -0.535 177.042 177.584 -0.012 0.000 1.060 403 A CA -0.969 51.104 52.037 0.060 0.000 0.710 403 A CB 0.880 19.874 19.000 -0.011 0.000 1.282 403 A HN 0.850 nan 8.150 nan 0.000 0.399 404 K N 2.374 122.752 120.400 -0.038 0.000 2.448 404 K HA 0.028 4.348 4.320 0.000 0.000 0.278 404 K C 0.659 177.215 176.600 -0.073 0.000 1.009 404 K CA 0.211 56.473 56.287 -0.042 0.000 0.995 404 K CB 1.315 33.790 32.500 -0.042 0.000 0.917 404 K HN 0.890 nan 8.250 nan 0.000 0.481 405 E N 2.574 122.743 120.200 -0.051 0.000 2.086 405 E HA -0.294 4.056 4.350 0.000 0.000 0.200 405 E C 1.553 178.106 176.600 -0.079 0.000 1.012 405 E CA 2.251 58.617 56.400 -0.058 0.000 0.812 405 E CB 0.204 29.883 29.700 -0.035 0.000 0.743 405 E HN 0.701 nan 8.360 nan 0.000 0.453 406 E N 0.605 120.763 120.200 -0.069 0.000 2.021 406 E HA -0.284 4.066 4.350 0.000 0.000 0.200 406 E C 2.219 178.760 176.600 -0.098 0.000 1.015 406 E CA 1.743 58.097 56.400 -0.075 0.000 0.824 406 E CB -1.143 28.519 29.700 -0.062 0.000 0.762 406 E HN 0.379 nan 8.360 nan 0.000 0.454 407 S N 1.914 117.552 115.700 -0.102 0.000 2.461 407 S HA -0.208 4.262 4.470 0.000 0.000 0.249 407 S C 1.341 175.839 174.600 -0.170 0.000 1.012 407 S CA 0.937 59.065 58.200 -0.120 0.000 0.982 407 S CB -1.214 61.921 63.200 -0.109 0.000 0.764 407 S HN 0.459 nan 8.310 nan 0.000 0.506 408 I N 1.953 122.399 120.570 -0.206 0.000 2.638 408 I HA 0.424 4.594 4.170 0.000 0.000 0.286 408 I C -2.350 173.680 176.117 -0.145 0.000 1.088 408 I CA -2.409 58.743 61.300 -0.246 0.000 1.397 408 I CB 0.333 38.175 38.000 -0.263 0.000 1.414 408 I HN -0.102 nan 8.210 nan 0.000 0.566 409 P HA 0.075 nan 4.420 nan 0.000 0.267 409 P C -1.467 175.764 177.300 -0.115 0.000 1.200 409 P CA 0.024 63.067 63.100 -0.094 0.000 0.772 409 P CB 0.318 31.989 31.700 -0.048 0.000 0.855 410 K N 2.250 122.570 120.400 -0.134 0.000 2.221 410 K HA 0.508 4.828 4.320 0.000 0.000 0.258 410 K C -0.312 176.232 176.600 -0.093 0.000 0.944 410 K CA -1.013 55.193 56.287 -0.134 0.000 0.823 410 K CB 1.374 33.763 32.500 -0.185 0.000 1.113 410 K HN 0.310 nan 8.250 nan 0.000 0.431 411 I N 4.430 124.981 120.570 -0.033 0.000 2.359 411 I HA 0.255 4.425 4.170 0.000 0.000 0.294 411 I C -2.106 174.099 176.117 0.146 0.000 0.987 411 I CA -3.465 57.858 61.300 0.037 0.000 1.225 411 I CB 0.829 38.813 38.000 -0.026 0.000 1.366 411 I HN 0.359 nan 8.210 nan 0.000 0.466 412 P HA 0.195 nan 4.420 nan 0.000 0.268 412 P C -0.871 176.415 177.300 -0.023 0.000 1.205 412 P CA 0.032 63.136 63.100 0.007 0.000 0.771 412 P CB 1.295 32.854 31.700 -0.234 0.000 0.858 413 D N 0.080 120.455 120.400 -0.042 0.000 2.655 413 D HA 0.538 5.178 4.640 0.000 0.000 0.229 413 D C 0.471 176.755 176.300 -0.026 0.000 1.229 413 D CA 0.577 54.563 54.000 -0.023 0.000 0.807 413 D CB 1.814 42.613 40.800 -0.001 0.000 1.514 413 D HN 0.586 nan 8.370 nan 0.000 0.444 414 G N 0.992 109.782 108.800 -0.017 0.000 2.848 414 G HA2 -0.166 3.795 3.960 0.000 0.000 0.246 414 G HA3 -0.166 3.795 3.960 0.000 0.000 0.246 414 G C -1.044 173.851 174.900 -0.010 0.000 1.374 414 G CA -0.069 45.026 45.100 -0.010 0.000 0.982 414 G HN 0.679 nan 8.290 nan 0.000 0.563 415 L N 0.973 122.193 121.223 -0.004 0.000 2.275 415 L HA 0.786 5.126 4.340 0.000 0.000 0.288 415 L C -0.633 176.236 176.870 -0.002 0.000 1.046 415 L CA -0.596 54.245 54.840 0.002 0.000 0.805 415 L CB 1.291 43.358 42.059 0.013 0.000 1.193 415 L HN 0.525 nan 8.230 nan 0.000 0.426 416 L N 6.490 127.711 121.223 -0.004 0.000 2.313 416 L HA 0.542 4.882 4.340 0.000 0.000 0.283 416 L C -0.461 176.421 176.870 0.020 0.000 1.013 416 L CA -0.154 54.682 54.840 -0.007 0.000 0.816 416 L CB 1.529 43.575 42.059 -0.022 0.000 1.236 416 L HN 0.434 nan 8.230 nan 0.000 0.419 417 I N 5.639 126.242 120.570 0.055 0.000 2.439 417 I HA 0.346 4.516 4.170 0.000 0.000 0.285 417 I C -2.213 173.962 176.117 0.096 0.000 1.021 417 I CA -1.791 59.549 61.300 0.066 0.000 1.091 417 I CB 2.517 40.554 38.000 0.062 0.000 1.242 417 I HN 0.390 nan 8.210 nan 0.000 0.439 418 P HA 0.073 nan 4.420 nan 0.000 0.276 418 P C -0.274 177.077 177.300 0.086 0.000 1.235 418 P CA -0.008 63.127 63.100 0.058 0.000 0.772 418 P CB 1.085 32.805 31.700 0.033 0.000 0.871 419 T N 1.651 116.264 114.554 0.099 0.000 2.922 419 T HA 0.273 4.624 4.350 0.000 0.000 0.285 419 T C 0.855 175.591 174.700 0.060 0.000 1.005 419 T CA 0.007 62.177 62.100 0.117 0.000 1.061 419 T CB 0.708 69.656 68.868 0.134 0.000 1.007 419 T HN 0.340 nan 8.240 nan 0.000 0.502 420 S N 1.818 117.549 115.700 0.051 0.000 3.164 420 S HA 0.576 5.046 4.470 0.000 0.000 0.198 420 S C 1.336 175.953 174.600 0.029 0.000 1.108 420 S CA 0.257 58.476 58.200 0.032 0.000 1.501 420 S CB -0.529 62.684 63.200 0.022 0.000 0.788 420 S HN 0.870 nan 8.310 nan 0.000 0.552 421 G N 0.319 109.133 108.800 0.024 0.000 3.048 421 G HA2 0.213 4.173 3.960 0.000 0.000 0.151 421 G HA3 0.213 4.173 3.960 0.000 0.000 0.151 421 G C 1.213 176.125 174.900 0.021 0.000 1.803 421 G CA 0.909 46.021 45.100 0.021 0.000 1.047 421 G HN 0.755 nan 8.290 nan 0.000 0.513 422 T N -0.402 114.162 114.554 0.017 0.000 2.793 422 T HA -0.098 4.253 4.350 0.000 0.000 0.228 422 T C 1.684 176.395 174.700 0.018 0.000 1.086 422 T CA 1.775 63.885 62.100 0.016 0.000 1.743 422 T CB -0.780 68.096 68.868 0.013 0.000 1.187 422 T HN 0.429 nan 8.240 nan 0.000 0.404 423 D N 0.954 121.362 120.400 0.012 0.000 2.348 423 D HA 0.018 4.658 4.640 0.000 0.000 0.248 423 D C 1.552 177.855 176.300 0.006 0.000 1.142 423 D CA 0.358 54.364 54.000 0.009 0.000 0.904 423 D CB -0.990 39.813 40.800 0.004 0.000 0.901 423 D HN 0.433 nan 8.370 nan 0.000 0.523 424 T N 0.089 114.650 114.554 0.012 0.000 2.649 424 T HA -0.162 4.188 4.350 0.000 0.000 0.268 424 T C 0.759 175.457 174.700 -0.003 0.000 1.036 424 T CA 2.004 64.109 62.100 0.009 0.000 1.157 424 T CB -0.599 68.283 68.868 0.023 0.000 0.861 424 T HN 0.509 nan 8.240 nan 0.000 0.445 425 T N 2.471 117.031 114.554 0.009 0.000 2.743 425 T HA 0.492 4.842 4.350 0.000 0.000 0.290 425 T C -0.361 174.315 174.700 -0.040 0.000 0.908 425 T CA -0.677 61.409 62.100 -0.023 0.000 1.092 425 T CB 0.335 69.223 68.868 0.034 0.000 0.882 425 T HN 0.016 nan 8.240 nan 0.000 0.531 426 V N 3.290 123.166 119.914 -0.063 0.000 2.604 426 V HA 0.480 4.600 4.120 0.000 0.000 0.305 426 V C 0.887 176.937 176.094 -0.073 0.000 1.043 426 V CA -1.208 61.060 62.300 -0.053 0.000 0.888 426 V CB 1.715 33.514 31.823 -0.038 0.000 0.995 426 V HN 1.011 nan 8.190 nan 0.000 0.429 427 T N 0.000 114.518 114.554 -0.060 0.000 3.816 427 T HA 0.000 4.350 4.350 0.000 0.000 0.228 427 T CA 0.000 62.062 62.100 -0.064 0.000 1.349 427 T CB 0.000 68.842 68.868 -0.044 0.000 0.612 427 T HN 0.000 nan 8.240 nan 0.000 0.658