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_A 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 29.698 29.700 -0.003 0.000 0.812 2 K N 1.913 122.311 120.400 -0.004 0.000 3.319 2 K HA 0.170 4.490 4.320 0.000 0.000 0.296 2 K C 0.435 177.032 176.600 -0.005 0.000 0.916 2 K CA 0.151 56.436 56.287 -0.004 0.000 1.103 2 K CB -1.649 30.848 32.500 -0.004 0.000 1.142 2 K HN 0.356 nan 8.250 nan 0.000 0.416 3 I N -2.575 117.992 120.570 -0.005 0.000 3.503 3 I HA 0.325 4.495 4.170 0.000 0.000 0.240 3 I C 0.117 176.230 176.117 -0.006 0.000 1.315 3 I CA -0.438 60.859 61.300 -0.006 0.000 0.759 3 I CB 0.321 38.317 38.000 -0.006 0.000 1.733 3 I HN -0.041 nan 8.210 nan 0.000 0.854 4 K N 0.426 120.822 120.400 -0.007 0.000 2.535 4 K HA 0.401 4.721 4.320 0.000 0.000 0.310 4 K C -2.137 174.458 176.600 -0.009 0.000 1.178 4 K CA -0.392 55.891 56.287 -0.008 0.000 1.052 4 K CB 0.698 33.193 32.500 -0.008 0.000 1.364 4 K HN 0.537 nan 8.250 nan 0.000 0.475 5 I N 2.878 123.443 120.570 -0.008 0.000 2.577 5 I HA 0.490 4.660 4.170 0.000 0.000 0.305 5 I C -0.382 175.729 176.117 -0.010 0.000 0.986 5 I CA -0.467 60.828 61.300 -0.009 0.000 1.189 5 I CB 1.762 39.757 38.000 -0.008 0.000 1.355 5 I HN 0.593 nan 8.210 nan 0.000 0.476 6 C N 5.119 124.412 119.300 -0.011 0.000 2.931 6 C HA 0.305 4.765 4.460 0.000 0.000 0.370 6 C C -0.822 174.160 174.990 -0.014 0.000 1.071 6 C CA -0.845 58.166 59.018 -0.013 0.000 1.266 6 C CB 1.513 29.244 27.740 -0.015 0.000 1.691 6 C HN 0.481 nan 8.230 nan 0.000 0.511 7 L N 3.868 125.084 121.223 -0.013 0.000 2.515 7 L HA 0.293 4.633 4.340 0.000 0.000 0.281 7 L C 0.335 177.194 176.870 -0.018 0.000 1.131 7 L CA 1.062 55.894 54.840 -0.013 0.000 0.905 7 L CB 0.155 42.208 42.059 -0.010 0.000 1.246 7 L HN 0.825 nan 8.230 nan 0.000 0.463 8 Q N 3.811 123.597 119.800 -0.022 0.000 2.245 8 Q HA 0.327 4.667 4.340 0.000 0.000 0.256 8 Q C -0.843 175.135 176.000 -0.037 0.000 0.942 8 Q CA -0.560 55.225 55.803 -0.031 0.000 0.896 8 Q CB 1.441 30.158 28.738 -0.034 0.000 1.272 8 Q HN 0.407 nan 8.270 nan 0.000 0.442 9 K N 3.266 123.637 120.400 -0.048 0.000 2.316 9 K HA 0.256 4.576 4.320 0.000 0.000 0.267 9 K C -1.082 175.459 176.600 -0.097 0.000 1.025 9 K CA -0.397 55.853 56.287 -0.061 0.000 0.896 9 K CB 1.544 34.011 32.500 -0.054 0.000 1.124 9 K HN 0.528 nan 8.250 nan 0.000 0.451 10 Q N 2.632 122.372 119.800 -0.099 0.000 2.340 10 Q HA 0.409 4.749 4.340 0.000 0.000 0.268 10 Q C -1.738 174.168 176.000 -0.157 0.000 1.031 10 Q CA -0.704 55.021 55.803 -0.129 0.000 0.804 10 Q CB 2.441 31.125 28.738 -0.090 0.000 1.286 10 Q HN 0.343 nan 8.270 nan 0.000 0.448 11 V N 5.225 124.990 119.914 -0.248 0.000 2.444 11 V HA 0.353 4.473 4.120 0.000 0.000 0.294 11 V C -0.392 175.556 176.094 -0.244 0.000 1.022 11 V CA -0.479 61.649 62.300 -0.285 0.000 0.850 11 V CB 1.503 32.974 31.823 -0.588 0.000 0.992 11 V HN 0.968 nan 8.190 nan 0.000 0.426 12 N N 4.499 123.152 118.700 -0.079 0.000 2.592 12 N HA 0.243 4.983 4.740 0.000 0.000 0.290 12 N C 1.015 176.633 175.510 0.180 0.000 1.364 12 N CA 0.259 53.311 53.050 0.003 0.000 0.878 12 N CB 0.267 38.771 38.487 0.028 0.000 1.104 12 N HN 0.349 nan 8.380 nan 0.000 0.485 13 S N -1.188 114.639 115.700 0.212 0.000 2.439 13 S HA 0.082 4.552 4.470 0.000 0.000 0.224 13 S C 1.403 176.146 174.600 0.238 0.000 1.029 13 S CA -0.009 58.378 58.200 0.312 0.000 0.946 13 S CB -0.394 62.897 63.200 0.151 0.000 0.797 13 S HN 0.540 nan 8.310 nan 0.000 0.504 14 S N 1.988 117.782 115.700 0.157 0.000 2.805 14 S HA 0.121 4.591 4.470 0.000 0.000 0.230 14 S C 0.376 175.046 174.600 0.118 0.000 0.968 14 S CA -0.004 58.247 58.200 0.084 0.000 0.976 14 S CB -0.645 62.591 63.200 0.061 0.000 0.787 14 S HN 0.534 nan 8.310 nan 0.000 0.533 15 F N -0.016 119.964 119.950 0.050 0.000 2.348 15 F HA 0.783 5.310 4.527 0.000 0.000 0.308 15 F C 0.182 176.058 175.800 0.127 0.000 1.175 15 F CA -0.967 57.094 58.000 0.101 0.000 1.080 15 F CB 0.341 39.425 39.000 0.139 0.000 1.341 15 F HN -0.176 nan 8.300 nan 0.000 0.518 16 S N 0.822 116.600 115.700 0.130 0.000 2.556 16 S HA 0.374 4.844 4.470 0.000 0.000 0.280 16 S C -1.932 172.837 174.600 0.283 0.000 1.141 16 S CA -0.864 57.313 58.200 -0.039 0.000 0.883 16 S CB 1.297 64.524 63.200 0.045 0.000 1.103 16 S HN 0.871 nan 8.310 nan 0.000 0.453 17 L N 5.177 126.507 121.223 0.177 0.000 2.335 17 L HA 0.501 4.841 4.340 0.000 0.000 0.268 17 L C -1.234 175.653 176.870 0.027 0.000 1.037 17 L CA -0.337 54.425 54.840 -0.130 0.000 0.895 17 L CB -0.128 41.714 42.059 -0.362 0.000 1.266 17 L HN 0.782 nan 8.230 nan 0.000 0.439 18 H N 3.943 122.901 119.070 -0.186 0.000 2.742 18 H HA 0.238 4.794 4.556 0.000 0.000 0.302 18 H C 0.225 175.458 175.328 -0.159 0.000 1.069 18 H CA -0.522 55.442 56.048 -0.139 0.000 1.446 18 H CB 0.368 30.072 29.762 -0.097 0.000 1.462 18 H HN 0.527 nan 8.280 nan 0.000 0.499 19 N N 1.718 120.390 118.700 -0.046 0.000 2.508 19 N HA 0.509 5.249 4.740 0.000 0.000 0.285 19 N C 0.220 175.661 175.510 -0.115 0.000 1.144 19 N CA -0.632 52.360 53.050 -0.098 0.000 0.978 19 N CB 2.329 40.739 38.487 -0.128 0.000 1.180 19 N HN 0.615 nan 8.380 nan 0.000 0.484 20 G N -0.262 108.465 108.800 -0.122 0.000 2.766 20 G HA2 0.543 4.503 3.960 0.000 0.000 0.288 20 G HA3 0.543 4.503 3.960 0.000 0.000 0.288 20 G C -1.557 173.254 174.900 -0.148 0.000 1.408 20 G CA -0.704 44.320 45.100 -0.127 0.000 0.852 20 G HN 0.356 nan 8.290 nan 0.000 0.487 21 F N 1.439 121.392 119.950 0.006 0.000 2.439 21 F HA 0.482 5.009 4.527 -0.000 0.000 0.356 21 F C 1.187 176.991 175.800 0.006 0.000 1.161 21 F CA 0.546 58.550 58.000 0.006 0.000 1.151 21 F CB 0.921 39.925 39.000 0.007 0.000 1.222 21 F HN 0.941 nan 8.300 nan 0.000 0.558 22 G N 1.912 110.818 108.800 0.177 0.000 2.270 22 G HA2 0.334 4.294 3.960 0.000 0.000 0.224 22 G HA3 0.334 4.294 3.960 0.000 0.000 0.224 22 G C 0.090 175.029 174.900 0.065 0.000 1.079 22 G CA -0.199 44.967 45.100 0.110 0.000 0.807 22 G HN 1.557 nan 8.290 nan 0.000 0.492 23 G N -0.886 107.938 108.800 0.041 0.000 2.697 23 G HA2 0.383 4.343 3.960 0.000 0.000 0.684 23 G HA3 0.383 4.343 3.960 0.000 0.000 0.684 23 G C -0.565 174.337 174.900 0.002 0.000 1.274 23 G CA -0.036 45.078 45.100 0.023 0.000 0.806 23 G HN 0.881 nan 8.290 nan 0.000 0.644 24 N N -0.646 118.047 118.700 -0.011 0.000 2.725 24 N HA 0.877 5.617 4.740 0.000 0.000 0.312 24 N C -0.247 175.240 175.510 -0.038 0.000 1.295 24 N CA -0.569 52.454 53.050 -0.045 0.000 0.914 24 N CB 1.108 39.540 38.487 -0.093 0.000 1.177 24 N HN 0.614 nan 8.380 nan 0.000 0.601 25 L N 0.390 121.557 121.223 -0.094 0.000 2.493 25 L HA 0.371 4.711 4.340 0.000 0.000 0.265 25 L C -1.510 175.260 176.870 -0.166 0.000 0.954 25 L CA -0.645 54.148 54.840 -0.078 0.000 0.844 25 L CB 1.765 43.770 42.059 -0.091 0.000 1.302 25 L HN 0.446 nan 8.230 nan 0.000 0.405 26 Y N 1.651 121.934 120.300 -0.029 0.000 2.387 26 Y HA 0.738 5.288 4.550 0.000 0.000 0.330 26 Y C 0.375 176.241 175.900 -0.058 0.000 1.133 26 Y CA -0.185 57.929 58.100 0.024 0.000 1.152 26 Y CB 2.123 40.611 38.460 0.046 0.000 1.215 26 Y HN 0.592 nan 8.280 nan 0.000 0.466 27 A N 0.465 123.327 122.820 0.070 0.000 2.572 27 A HA 0.477 4.797 4.320 0.000 0.000 0.295 27 A C 0.452 178.062 177.584 0.043 0.000 1.072 27 A CA -0.119 51.893 52.037 -0.042 0.000 0.691 27 A CB 0.833 19.648 19.000 -0.309 0.000 1.291 27 A HN 0.776 nan 8.150 nan 0.000 0.404 28 T N -1.580 112.991 114.554 0.029 0.000 3.035 28 T HA 0.272 4.622 4.350 0.000 0.000 0.259 28 T C 0.520 175.231 174.700 0.018 0.000 1.078 28 T CA 1.346 63.469 62.100 0.038 0.000 1.132 28 T CB -0.074 68.813 68.868 0.031 0.000 0.900 28 T HN 0.596 nan 8.240 nan 0.000 0.480 29 E N 0.303 120.508 120.200 0.009 0.000 2.423 29 E HA 0.635 4.985 4.350 0.000 0.000 0.269 29 E C -1.032 175.597 176.600 0.048 0.000 0.948 29 E CA -0.924 55.486 56.400 0.018 0.000 0.802 29 E CB 2.039 31.744 29.700 0.008 0.000 1.339 29 E HN 0.613 nan 8.360 nan 0.000 0.445 30 E N -0.086 120.150 120.200 0.060 0.000 2.375 30 E HA 0.600 4.950 4.350 0.000 0.000 0.280 30 E C -1.510 175.111 176.600 0.036 0.000 0.972 30 E CA -0.992 55.474 56.400 0.111 0.000 0.782 30 E CB 1.704 31.502 29.700 0.162 0.000 1.229 30 E HN 0.309 nan 8.360 nan 0.000 0.439 31 K N 1.076 121.488 120.400 0.020 0.000 2.533 31 K HA 0.548 4.868 4.320 0.000 0.000 0.272 31 K C -0.822 175.751 176.600 -0.044 0.000 0.985 31 K CA -1.151 55.126 56.287 -0.016 0.000 0.876 31 K CB 1.482 33.972 32.500 -0.017 0.000 1.452 31 K HN 0.409 nan 8.250 nan 0.000 0.439 32 R N 0.986 121.454 120.500 -0.054 0.000 2.490 32 R HA 0.177 4.517 4.340 0.000 0.000 0.280 32 R C 0.638 176.859 176.300 -0.132 0.000 1.077 32 R CA -0.399 55.655 56.100 -0.077 0.000 1.065 32 R CB 0.404 30.677 30.300 -0.045 0.000 1.003 32 R HN 0.716 nan 8.270 nan 0.000 0.470 33 M N 1.245 120.716 119.600 -0.216 0.000 2.117 33 M HA -0.051 4.429 4.480 0.000 0.000 0.262 33 M C -0.529 175.322 176.300 -0.748 0.000 1.065 33 M CA 1.876 56.878 55.300 -0.497 0.000 1.114 33 M CB 0.287 32.536 32.600 -0.586 0.000 1.361 33 M HN 0.447 nan 8.290 nan 0.000 0.408 34 F N -0.260 119.711 119.950 0.035 0.000 2.599 34 F HA 0.434 4.961 4.527 0.000 0.000 0.311 34 F C -0.272 175.552 175.800 0.040 0.000 1.076 34 F CA -1.330 56.710 58.000 0.067 0.000 0.937 34 F CB 1.000 40.097 39.000 0.161 0.000 1.282 34 F HN -0.230 nan 8.300 nan 0.000 0.460 35 E N 1.608 121.957 120.200 0.248 0.000 2.242 35 E HA 0.385 4.735 4.350 0.000 0.000 0.275 35 E C -0.463 176.222 176.600 0.143 0.000 1.002 35 E CA -0.679 55.802 56.400 0.135 0.000 0.841 35 E CB 1.918 31.668 29.700 0.084 0.000 1.109 35 E HN 0.524 nan 8.360 nan 0.000 0.394 36 L N 1.927 123.205 121.223 0.092 0.000 2.453 36 L HA 0.091 4.431 4.340 0.000 0.000 0.272 36 L C -0.220 176.686 176.870 0.060 0.000 1.182 36 L CA -0.199 54.694 54.840 0.088 0.000 0.858 36 L CB 0.530 42.619 42.059 0.049 0.000 1.120 36 L HN 0.134 nan 8.230 nan 0.000 0.474 37 V N 3.864 123.812 119.914 0.057 0.000 2.483 37 V HA 0.332 4.452 4.120 0.000 0.000 0.295 37 V C 0.059 176.144 176.094 -0.015 0.000 1.035 37 V CA -0.991 61.316 62.300 0.011 0.000 0.896 37 V CB 1.662 33.485 31.823 0.001 0.000 0.986 37 V HN 0.649 nan 8.190 nan 0.000 0.447 38 K N 5.229 125.600 120.400 -0.048 0.000 2.143 38 K HA 0.607 4.927 4.320 0.000 0.000 0.272 38 K C -3.021 173.508 176.600 -0.120 0.000 1.001 38 K CA -2.338 53.907 56.287 -0.069 0.000 0.915 38 K CB 1.285 33.739 32.500 -0.076 0.000 1.047 38 K HN 0.330 nan 8.250 nan 0.000 0.458 39 P HA 0.345 nan 4.420 nan 0.000 0.292 39 P C -1.129 176.013 177.300 -0.263 0.000 1.287 39 P CA -0.649 62.344 63.100 -0.177 0.000 0.800 39 P CB 0.685 32.324 31.700 -0.102 0.000 0.945 40 K N 1.824 121.924 120.400 -0.501 0.000 2.379 40 K HA 0.471 4.791 4.320 0.000 0.000 0.284 40 K C 0.414 176.769 176.600 -0.408 0.000 1.044 40 K CA -0.235 55.690 56.287 -0.602 0.000 0.974 40 K CB 0.359 32.123 32.500 -1.226 0.000 0.962 40 K HN 0.490 nan 8.250 nan 0.000 0.474 41 A N 2.708 125.431 122.820 -0.161 0.000 2.401 41 A HA 0.668 4.988 4.320 0.000 0.000 0.259 41 A C 0.647 178.305 177.584 0.124 0.000 1.103 41 A CA 0.643 52.673 52.037 -0.011 0.000 0.789 41 A CB 0.133 19.127 19.000 -0.010 0.000 1.035 41 A HN 0.825 nan 8.150 nan 0.000 0.491 42 G N -0.381 108.537 108.800 0.197 0.000 2.298 42 G HA2 0.547 4.507 3.960 0.000 0.000 0.309 42 G HA3 0.547 4.507 3.960 0.000 0.000 0.309 42 G C -0.425 174.629 174.900 0.257 0.000 1.279 42 G CA -0.168 45.068 45.100 0.227 0.000 1.042 42 G HN 2.188 nan 8.290 nan 0.000 0.480 43 A N -0.855 122.015 122.820 0.084 0.000 2.350 43 A HA 1.005 5.325 4.320 0.000 0.000 0.324 43 A C 0.159 177.488 177.584 -0.424 0.000 1.118 43 A CA 0.649 52.623 52.037 -0.106 0.000 0.783 43 A CB 1.758 20.686 19.000 -0.120 0.000 1.236 43 A HN 2.235 nan 8.150 nan 0.000 0.457 44 S N -0.176 115.165 115.700 -0.597 0.000 2.776 44 S HA 0.825 5.295 4.470 0.000 0.000 0.292 44 S C -0.688 173.574 174.600 -0.563 0.000 1.187 44 S CA 0.223 57.908 58.200 -0.859 0.000 0.834 44 S CB 1.344 63.517 63.200 -1.712 0.000 1.199 44 S HN 2.186 nan 8.310 nan 0.000 0.514 45 V N -0.302 119.290 119.914 -0.538 0.000 3.076 45 V HA 0.780 4.900 4.120 0.000 0.000 0.311 45 V C -1.454 174.541 176.094 -0.164 0.000 1.346 45 V CA -0.903 61.197 62.300 -0.334 0.000 1.056 45 V CB 1.042 32.491 31.823 -0.624 0.000 1.093 45 V HN 0.926 nan 8.190 nan 0.000 0.468 46 L N -1.223 119.976 121.223 -0.040 0.000 2.211 46 L HA 0.625 4.965 4.340 0.000 0.000 0.259 46 L C 1.254 178.153 176.870 0.048 0.000 1.031 46 L CA -0.353 54.496 54.840 0.015 0.000 0.877 46 L CB 0.909 42.995 42.059 0.045 0.000 1.457 46 L HN 0.944 nan 8.230 nan 0.000 0.466 47 N N -0.753 117.985 118.700 0.063 0.000 2.721 47 N HA -0.342 4.398 4.740 0.000 0.000 0.234 47 N C 0.636 176.214 175.510 0.112 0.000 1.038 47 N CA 1.474 54.572 53.050 0.080 0.000 1.075 47 N CB -0.248 38.287 38.487 0.080 0.000 1.127 47 N HN 0.723 nan 8.380 nan 0.000 0.610 48 Q N -2.835 117.064 119.800 0.165 0.000 2.143 48 Q HA -0.283 4.057 4.340 0.000 0.000 0.194 48 Q C 0.599 176.733 176.000 0.224 0.000 0.692 48 Q CA 2.076 58.049 55.803 0.283 0.000 1.479 48 Q CB -1.703 27.130 28.738 0.157 0.000 1.858 48 Q HN 0.801 nan 8.270 nan 0.000 0.667 49 S N -2.638 113.133 115.700 0.117 0.000 2.666 49 S HA 0.144 4.614 4.470 0.000 0.000 0.239 49 S C 0.989 175.587 174.600 -0.002 0.000 1.031 49 S CA 0.359 58.560 58.200 0.002 0.000 1.015 49 S CB 0.667 63.868 63.200 0.003 0.000 0.981 49 S HN 0.341 nan 8.310 nan 0.000 0.547 50 T N -0.475 114.129 114.554 0.083 0.000 3.176 50 T HA 0.285 4.635 4.350 0.000 0.000 0.263 50 T C 0.101 174.886 174.700 0.143 0.000 1.021 50 T CA -0.816 61.342 62.100 0.096 0.000 0.905 50 T CB -0.370 68.567 68.868 0.116 0.000 1.057 50 T HN 0.659 nan 8.240 nan 0.000 0.558 51 W N 0.695 121.923 121.300 -0.119 0.000 2.781 51 W HA 0.811 5.471 4.660 -0.000 0.000 0.345 51 W C -2.117 174.221 176.519 -0.302 0.000 1.085 51 W CA -2.042 55.171 57.345 -0.220 0.000 1.198 51 W CB 1.075 30.340 29.460 -0.325 0.000 1.423 51 W HN 0.048 nan 8.180 nan 0.000 0.532 52 I N 1.791 122.181 120.570 -0.301 0.000 2.827 52 I HA 0.734 4.904 4.170 0.000 0.000 0.298 52 I C -0.778 174.867 176.117 -0.786 0.000 1.235 52 I CA -0.610 60.231 61.300 -0.765 0.000 1.021 52 I CB 2.321 39.935 38.000 -0.643 0.000 1.259 52 I HN 0.697 nan 8.210 nan 0.000 0.427 53 G N 4.653 112.713 108.800 -1.234 0.000 2.519 53 G HA2 0.683 4.643 3.960 0.000 0.000 0.307 53 G HA3 0.683 4.643 3.960 0.000 0.000 0.307 53 G C -1.945 172.158 174.900 -1.328 0.000 1.266 53 G CA -0.401 43.801 45.100 -1.497 0.000 0.970 53 G HN 0.341 nan 8.290 nan 0.000 0.481 54 F N 0.706 120.439 119.950 -0.362 0.000 2.426 54 F HA 0.630 5.157 4.527 0.000 0.000 0.348 54 F C 0.866 176.980 175.800 0.523 0.000 1.124 54 F CA -0.647 57.416 58.000 0.105 0.000 1.008 54 F CB 2.196 41.176 39.000 -0.034 0.000 1.139 54 F HN 0.618 nan 8.300 nan 0.000 0.452 55 G N 1.823 111.160 108.800 0.896 0.000 2.552 55 G HA2 0.367 4.327 3.960 0.000 0.000 0.324 55 G HA3 0.367 4.327 3.960 0.000 0.000 0.324 55 G C -0.530 174.693 174.900 0.539 0.000 1.217 55 G CA -0.347 45.270 45.100 0.862 0.000 0.989 55 G HN 0.466 nan 8.290 nan 0.000 0.490 56 D N -1.149 119.366 120.400 0.192 0.000 2.626 56 D HA 0.243 4.883 4.640 0.000 0.000 0.260 56 D C 1.939 178.205 176.300 -0.056 0.000 1.281 56 D CA 0.873 54.868 54.000 -0.008 0.000 1.098 56 D CB 0.720 41.339 40.800 -0.302 0.000 0.923 56 D HN 0.289 nan 8.370 nan 0.000 0.233 57 S N -1.232 114.384 115.700 -0.139 0.000 2.784 57 S HA 0.130 4.600 4.470 0.000 0.000 0.266 57 S C 1.452 175.985 174.600 -0.112 0.000 1.079 57 S CA -0.442 57.701 58.200 -0.094 0.000 0.989 57 S CB 0.777 64.037 63.200 0.101 0.000 0.926 57 S HN 0.167 nan 8.310 nan 0.000 0.497 58 R N 2.124 122.542 120.500 -0.136 0.000 2.328 58 R HA 0.065 4.405 4.340 0.000 0.000 0.207 58 R C 0.834 177.048 176.300 -0.143 0.000 1.056 58 R CA 1.523 57.579 56.100 -0.073 0.000 1.016 58 R CB -0.830 29.403 30.300 -0.112 0.000 0.872 58 R HN 0.527 nan 8.270 nan 0.000 0.471 59 T N -2.164 112.171 114.554 -0.365 0.000 2.958 59 T HA -0.010 4.340 4.350 0.000 0.000 0.256 59 T C 0.367 174.160 174.700 -1.513 0.000 0.983 59 T CA -0.487 61.257 62.100 -0.594 0.000 0.924 59 T CB 0.205 68.797 68.868 -0.459 0.000 1.136 59 T HN -0.058 nan 8.240 nan 0.000 0.506 60 D N 2.750 122.291 120.400 -1.432 0.000 2.383 60 D HA 0.056 4.696 4.640 0.000 0.000 0.275 60 D C 1.230 176.945 176.300 -0.975 0.000 1.344 60 D CA 0.100 53.144 54.000 -1.593 0.000 0.984 60 D CB 1.023 41.476 40.800 -0.578 0.000 1.104 60 D HN 0.297 nan 8.370 nan 0.000 0.524 61 K N 1.707 121.536 120.400 -0.951 0.000 2.097 61 K HA -0.118 4.202 4.320 0.000 0.000 0.206 61 K C 1.047 177.121 176.600 -0.877 0.000 1.049 61 K CA 1.264 56.896 56.287 -1.091 0.000 0.933 61 K CB -0.030 32.227 32.500 -0.406 0.000 0.717 61 K HN 0.231 nan 8.250 nan 0.000 0.442 62 S N 0.227 115.710 115.700 -0.362 0.000 2.767 62 S HA 0.089 4.559 4.470 0.000 0.000 0.253 62 S C -0.195 174.308 174.600 -0.162 0.000 1.082 62 S CA -0.724 57.354 58.200 -0.204 0.000 1.148 62 S CB -0.913 62.246 63.200 -0.069 0.000 0.808 62 S HN 0.413 nan 8.310 nan 0.000 0.466 63 N N 0.662 119.241 118.700 -0.202 0.000 2.456 63 N HA 0.329 5.069 4.740 0.000 0.000 0.296 63 N C 1.083 176.597 175.510 0.006 0.000 1.102 63 N CA -0.179 52.827 53.050 -0.074 0.000 0.924 63 N CB 1.288 39.750 38.487 -0.042 0.000 1.186 63 N HN 0.072 nan 8.380 nan 0.000 0.492 64 S N 2.423 118.126 115.700 0.004 0.000 2.492 64 S HA -0.270 4.200 4.470 0.000 0.000 0.234 64 S C 1.067 175.703 174.600 0.059 0.000 1.050 64 S CA 1.227 59.439 58.200 0.020 0.000 1.203 64 S CB -1.058 62.141 63.200 -0.001 0.000 1.161 64 S HN 0.794 nan 8.310 nan 0.000 0.417 65 A N 1.594 124.442 122.820 0.045 0.000 2.981 65 A HA 0.437 4.757 4.320 0.000 0.000 0.280 65 A C 0.527 178.178 177.584 0.111 0.000 1.797 65 A CA -0.455 51.612 52.037 0.050 0.000 1.456 65 A CB -1.137 17.866 19.000 0.006 0.000 1.057 65 A HN 0.399 nan 8.150 nan 0.000 0.602 66 F N 4.021 123.951 119.950 -0.033 0.000 1.980 66 F HA 0.037 4.564 4.527 0.000 0.000 0.297 66 F C -0.703 175.081 175.800 -0.027 0.000 1.285 66 F CA 1.183 59.161 58.000 -0.037 0.000 1.168 66 F CB -1.409 37.570 39.000 -0.035 0.000 0.959 66 F HN 0.346 nan 8.300 nan 0.000 0.503 67 P HA -0.303 nan 4.420 nan 0.000 0.226 67 P C 1.584 178.611 177.300 -0.454 0.000 1.154 67 P CA 3.145 65.724 63.100 -0.868 0.000 0.918 67 P CB -0.373 31.065 31.700 -0.436 0.000 0.790 68 R N -0.298 120.062 120.500 -0.233 0.000 2.113 68 R HA -0.136 4.204 4.340 0.000 0.000 0.231 68 R C 2.351 178.620 176.300 -0.053 0.000 1.129 68 R CA 2.338 58.373 56.100 -0.108 0.000 0.915 68 R CB -2.467 27.802 30.300 -0.053 0.000 0.837 68 R HN 0.347 nan 8.270 nan 0.000 0.430 69 S N 1.430 117.130 115.700 0.000 0.000 2.440 69 S HA -0.040 4.430 4.470 0.000 0.000 0.240 69 S C 1.152 175.829 174.600 0.129 0.000 1.014 69 S CA 0.585 58.854 58.200 0.115 0.000 0.980 69 S CB -0.316 62.953 63.200 0.115 0.000 0.775 69 S HN 0.533 nan 8.310 nan 0.000 0.499 70 A N 0.889 123.709 122.820 -0.001 0.000 2.351 70 A HA 0.458 4.778 4.320 0.000 0.000 0.257 70 A C 0.510 178.107 177.584 0.021 0.000 1.087 70 A CA -0.156 51.888 52.037 0.011 0.000 0.798 70 A CB 0.256 19.199 19.000 -0.093 0.000 1.033 70 A HN 0.333 nan 8.150 nan 0.000 0.488 71 D N -0.575 119.869 120.400 0.074 0.000 2.433 71 D HA 0.218 4.858 4.640 0.000 0.000 0.211 71 D C 0.233 176.566 176.300 0.055 0.000 1.114 71 D CA 0.772 54.837 54.000 0.108 0.000 0.837 71 D CB 0.669 41.642 40.800 0.289 0.000 0.984 71 D HN 0.481 nan 8.370 nan 0.000 0.505 72 V N -1.981 117.948 119.914 0.024 0.000 3.141 72 V HA 0.739 4.859 4.120 0.000 0.000 0.312 72 V C 0.366 176.477 176.094 0.027 0.000 1.157 72 V CA -0.874 61.439 62.300 0.022 0.000 1.041 72 V CB 1.662 33.484 31.823 -0.002 0.000 1.071 72 V HN -0.010 nan 8.190 nan 0.000 0.441 73 S N 1.608 117.337 115.700 0.049 0.000 2.640 73 S HA 0.670 5.140 4.470 0.000 0.000 0.262 73 S C 1.319 176.012 174.600 0.156 0.000 1.232 73 S CA 0.200 58.431 58.200 0.051 0.000 0.988 73 S CB 1.062 64.284 63.200 0.036 0.000 1.034 73 S HN 1.991 nan 8.310 nan 0.000 0.569 74 A N 0.879 123.803 122.820 0.173 0.000 1.854 74 A HA 0.042 4.362 4.320 0.000 0.000 0.214 74 A C 2.167 179.863 177.584 0.186 0.000 1.192 74 A CA 1.555 53.754 52.037 0.269 0.000 0.611 74 A CB -1.229 17.919 19.000 0.247 0.000 0.832 74 A HN 0.959 nan 8.150 nan 0.000 0.442 75 K N -0.817 119.657 120.400 0.124 0.000 2.071 75 K HA -0.227 4.093 4.320 0.000 0.000 0.217 75 K C 2.090 178.783 176.600 0.154 0.000 1.054 75 K CA 2.448 58.794 56.287 0.098 0.000 0.937 75 K CB -0.497 32.034 32.500 0.052 0.000 0.719 75 K HN 0.481 nan 8.250 nan 0.000 0.454 76 T N 0.313 114.993 114.554 0.209 0.000 2.674 76 T HA -0.151 4.199 4.350 0.000 0.000 0.265 76 T C 1.838 176.794 174.700 0.427 0.000 1.039 76 T CA 1.452 63.776 62.100 0.374 0.000 1.150 76 T CB -0.491 68.576 68.868 0.331 0.000 0.864 76 T HN 0.465 nan 8.240 nan 0.000 0.427 77 A N 2.037 125.058 122.820 0.336 0.000 1.997 77 A HA -0.243 4.077 4.320 0.000 0.000 0.221 77 A C 2.070 179.894 177.584 0.400 0.000 1.172 77 A CA 1.989 54.285 52.037 0.431 0.000 0.645 77 A CB -0.789 18.406 19.000 0.325 0.000 0.813 77 A HN 0.398 nan 8.150 nan 0.000 0.454 78 D N -0.428 120.095 120.400 0.204 0.000 2.149 78 D HA -0.119 4.521 4.640 0.000 0.000 0.198 78 D C 1.634 177.882 176.300 -0.087 0.000 0.990 78 D CA 1.360 55.391 54.000 0.051 0.000 0.839 78 D CB -0.191 40.618 40.800 0.015 0.000 0.948 78 D HN 0.522 nan 8.370 nan 0.000 0.460 79 K N -0.866 119.456 120.400 -0.130 0.000 2.487 79 K HA 0.058 4.378 4.320 0.000 0.000 0.192 79 K C 0.188 176.434 176.600 -0.591 0.000 1.027 79 K CA -0.130 55.838 56.287 -0.531 0.000 1.054 79 K CB 0.254 32.100 32.500 -1.090 0.000 0.824 79 K HN 0.001 nan 8.250 nan 0.000 0.510 80 F N 0.923 120.629 119.950 -0.408 0.000 2.399 80 F HA 0.301 4.828 4.527 -0.000 0.000 0.328 80 F C 0.572 175.812 175.800 -0.933 0.000 1.084 80 F CA -0.736 56.978 58.000 -0.475 0.000 1.053 80 F CB 1.100 40.129 39.000 0.049 0.000 1.209 80 F HN -0.301 nan 8.300 nan 0.000 0.502 81 R N 4.499 124.653 120.500 -0.577 0.000 2.363 81 R HA 0.320 4.660 4.340 0.000 0.000 0.297 81 R C -1.548 174.692 176.300 -0.099 0.000 1.208 81 R CA -0.272 55.585 56.100 -0.406 0.000 1.121 81 R CB 0.615 30.865 30.300 -0.082 0.000 1.124 81 R HN 0.488 nan 8.270 nan 0.000 0.561 82 F N 0.635 120.644 119.950 0.098 0.000 2.740 82 F HA 0.825 5.352 4.527 -0.000 0.000 0.357 82 F C -0.820 174.625 175.800 -0.592 0.000 1.141 82 F CA -2.405 55.544 58.000 -0.085 0.000 1.044 82 F CB 0.881 39.931 39.000 0.083 0.000 1.430 82 F HN 0.084 nan 8.300 nan 0.000 0.518 83 L N 0.670 121.778 121.223 -0.191 0.000 2.949 83 L HA 0.433 4.773 4.340 0.000 0.000 0.258 83 L C -0.953 175.825 176.870 -0.153 0.000 0.941 83 L CA -0.084 54.557 54.840 -0.331 0.000 1.053 83 L CB 1.438 42.979 42.059 -0.864 0.000 1.550 83 L HN 0.719 nan 8.230 nan 0.000 0.493 84 S N 3.226 118.875 115.700 -0.085 0.000 2.715 84 S HA 0.348 4.818 4.470 0.000 0.000 0.318 84 S C 1.306 175.914 174.600 0.013 0.000 1.242 84 S CA 1.301 59.484 58.200 -0.028 0.000 1.044 84 S CB 0.172 63.358 63.200 -0.022 0.000 0.760 84 S HN 1.825 nan 8.310 nan 0.000 0.501 85 G N 2.147 110.982 108.800 0.059 0.000 2.159 85 G HA2 -0.169 3.791 3.960 0.000 0.000 0.256 85 G HA3 -0.169 3.791 3.960 0.000 0.000 0.256 85 G C 0.323 175.283 174.900 0.101 0.000 0.977 85 G CA -0.015 45.135 45.100 0.084 0.000 0.652 85 G HN 1.139 nan 8.290 nan 0.000 0.531 86 G N -1.049 107.833 108.800 0.138 0.000 2.511 86 G HA2 0.784 4.744 3.960 0.000 0.000 0.316 86 G HA3 0.784 4.744 3.960 0.000 0.000 0.316 86 G C -0.193 174.913 174.900 0.343 0.000 1.210 86 G CA 0.529 45.795 45.100 0.277 0.000 0.969 86 G HN 1.571 nan 8.290 nan 0.000 0.492 87 S N -0.644 115.316 115.700 0.433 0.000 2.548 87 S HA 0.211 4.681 4.470 0.000 0.000 0.278 87 S C 0.990 175.717 174.600 0.212 0.000 1.150 87 S CA -0.768 57.580 58.200 0.247 0.000 0.907 87 S CB 0.905 64.224 63.200 0.199 0.000 1.108 87 S HN 0.425 nan 8.310 nan 0.000 0.459 88 L N 3.844 125.041 121.223 -0.044 0.000 2.043 88 L HA -0.148 4.192 4.340 0.000 0.000 0.212 88 L C 2.617 179.648 176.870 0.268 0.000 1.075 88 L CA 2.087 56.977 54.840 0.083 0.000 0.752 88 L CB -0.662 41.394 42.059 -0.006 0.000 0.891 88 L HN 0.883 nan 8.230 nan 0.000 0.432 89 M N -0.291 119.363 119.600 0.090 0.000 2.213 89 M HA -0.224 4.256 4.480 0.000 0.000 0.263 89 M C 2.240 178.646 176.300 0.176 0.000 1.062 89 M CA 1.618 56.732 55.300 -0.311 0.000 1.105 89 M CB 0.037 32.443 32.600 -0.323 0.000 1.385 89 M HN 0.180 nan 8.290 nan 0.000 0.417 90 L N -0.569 120.833 121.223 0.298 0.000 2.141 90 L HA -0.169 4.171 4.340 0.000 0.000 0.209 90 L C 2.277 179.271 176.870 0.207 0.000 1.094 90 L CA 1.152 56.157 54.840 0.274 0.000 0.763 90 L CB -0.336 41.828 42.059 0.176 0.000 0.908 90 L HN 0.321 nan 8.230 nan 0.000 0.437 91 S N -0.764 115.086 115.700 0.250 0.000 2.436 91 S HA -0.139 4.331 4.470 0.000 0.000 0.228 91 S C 1.768 176.408 174.600 0.067 0.000 1.014 91 S CA 0.886 59.194 58.200 0.181 0.000 0.950 91 S CB -0.071 63.314 63.200 0.308 0.000 0.784 91 S HN 0.284 nan 8.310 nan 0.000 0.504 92 M N 1.162 120.827 119.600 0.109 0.000 2.086 92 M HA 0.035 4.515 4.480 0.000 0.000 0.261 92 M C 0.842 176.936 176.300 -0.343 0.000 1.067 92 M CA 1.830 57.052 55.300 -0.129 0.000 1.116 92 M CB -0.417 31.930 32.600 -0.421 0.000 1.348 92 M HN 0.263 nan 8.290 nan 0.000 0.407 93 F N -0.353 119.589 119.950 -0.013 0.000 2.720 93 F HA 0.461 4.987 4.527 -0.000 0.000 0.301 93 F C 1.447 177.212 175.800 -0.059 0.000 1.103 93 F CA 0.000 57.997 58.000 -0.006 0.000 1.291 93 F CB -0.738 38.291 39.000 0.047 0.000 1.086 93 F HN 0.236 nan 8.300 nan 0.000 0.592 94 G N 3.032 111.888 108.800 0.094 0.000 2.372 94 G HA2 -0.243 3.717 3.960 0.000 0.000 0.290 94 G HA3 -0.243 3.717 3.960 0.000 0.000 0.290 94 G C -2.457 172.385 174.900 -0.097 0.000 0.965 94 G CA -0.499 44.594 45.100 -0.012 0.000 1.263 94 G HN 0.148 nan 8.290 nan 0.000 0.498 95 P HA 0.284 nan 4.420 nan 0.000 0.274 95 P C -2.500 174.633 177.300 -0.278 0.000 1.237 95 P CA -1.687 61.192 63.100 -0.369 0.000 0.793 95 P CB 0.394 31.655 31.700 -0.730 0.000 0.977 96 P HA 0.046 nan 4.420 nan 0.000 0.264 96 P C 1.192 178.386 177.300 -0.177 0.000 1.193 96 P CA 1.297 64.293 63.100 -0.172 0.000 0.763 96 P CB -0.231 31.379 31.700 -0.150 0.000 0.810 97 G N 2.367 111.091 108.800 -0.127 0.000 2.550 97 G HA2 -0.245 3.715 3.960 0.000 0.000 0.233 97 G HA3 -0.245 3.715 3.960 0.000 0.000 0.233 97 G C 0.039 174.869 174.900 -0.117 0.000 1.170 97 G CA -0.093 44.938 45.100 -0.114 0.000 0.693 97 G HN 0.535 nan 8.290 nan 0.000 0.512 98 K N 1.571 121.870 120.400 -0.168 0.000 2.382 98 K HA 0.443 4.763 4.320 0.000 0.000 0.275 98 K C 0.879 177.429 176.600 -0.083 0.000 1.009 98 K CA 0.094 56.288 56.287 -0.154 0.000 0.970 98 K CB 1.619 33.956 32.500 -0.271 0.000 0.934 98 K HN 1.009 nan 8.250 nan 0.000 0.479 99 V N 1.940 121.836 119.914 -0.030 0.000 2.617 99 V HA -0.050 4.070 4.120 0.000 0.000 0.304 99 V C -0.030 176.100 176.094 0.060 0.000 1.040 99 V CA 0.104 62.417 62.300 0.021 0.000 1.149 99 V CB 0.408 32.258 31.823 0.045 0.000 0.914 99 V HN 0.741 nan 8.190 nan 0.000 0.487 100 D N 5.848 126.287 120.400 0.064 0.000 2.472 100 D HA 0.214 4.854 4.640 0.000 0.000 0.234 100 D C -1.093 175.271 176.300 0.108 0.000 1.088 100 D CA -0.359 53.688 54.000 0.078 0.000 0.882 100 D CB 0.672 41.483 40.800 0.019 0.000 1.037 100 D HN 0.711 nan 8.370 nan 0.000 0.520 101 Y N 3.471 123.767 120.300 -0.006 0.000 2.330 101 Y HA 0.390 4.940 4.550 0.000 0.000 0.336 101 Y C -0.701 175.095 175.900 -0.174 0.000 1.036 101 Y CA -1.144 56.869 58.100 -0.145 0.000 1.125 101 Y CB 1.344 39.614 38.460 -0.316 0.000 1.194 101 Y HN 0.347 nan 8.280 nan 0.000 0.469 102 L N 8.087 128.753 121.223 -0.928 0.000 2.448 102 L HA 0.195 4.535 4.340 0.000 0.000 0.278 102 L C -1.242 175.088 176.870 -0.900 0.000 1.201 102 L CA 0.132 54.548 54.840 -0.707 0.000 1.036 102 L CB -0.801 40.994 42.059 -0.440 0.000 1.325 102 L HN 0.645 nan 8.230 nan 0.000 0.441 103 Y N 3.845 123.887 120.300 -0.430 0.000 2.359 103 Y HA 0.381 4.931 4.550 -0.000 0.000 0.330 103 Y C 0.363 176.144 175.900 -0.199 0.000 1.143 103 Y CA -0.026 57.998 58.100 -0.127 0.000 1.318 103 Y CB 0.768 39.279 38.460 0.085 0.000 1.234 103 Y HN 0.556 nan 8.280 nan 0.000 0.522 104 Q N 1.504 121.368 119.800 0.108 0.000 2.791 104 Q HA 0.727 5.067 4.340 0.000 0.000 0.280 104 Q C -1.123 175.054 176.000 0.295 0.000 0.928 104 Q CA -0.997 54.780 55.803 -0.043 0.000 0.819 104 Q CB 1.824 30.324 28.738 -0.397 0.000 1.552 104 Q HN 0.887 nan 8.270 nan 0.000 0.410 105 G N -0.363 108.641 108.800 0.341 0.000 2.320 105 G HA2 0.467 4.427 3.960 0.000 0.000 0.297 105 G HA3 0.467 4.427 3.960 0.000 0.000 0.297 105 G C -1.382 173.675 174.900 0.261 0.000 1.344 105 G CA -0.173 45.133 45.100 0.344 0.000 0.851 105 G HN 0.886 nan 8.290 nan 0.000 0.567 106 c N -0.972 117.638 118.600 0.017 0.000 2.779 106 c HA 1.115 5.685 4.570 0.000 0.000 0.314 106 c C 0.590 174.492 174.090 -0.314 0.000 1.231 106 c CA 0.298 56.495 56.329 -0.221 0.000 1.652 106 c CB 1.245 43.566 42.510 -0.315 0.000 2.198 106 c HN 2.130 nan 8.230 nan 0.000 0.483 107 G N 0.723 109.225 108.800 -0.497 0.000 2.402 107 G HA2 0.303 4.263 3.960 0.000 0.000 0.301 107 G HA3 0.303 4.263 3.960 0.000 0.000 0.301 107 G C -0.381 174.515 174.900 -0.006 0.000 1.615 107 G CA -0.308 44.683 45.100 -0.183 0.000 0.889 107 G HN 0.826 nan 8.290 nan 0.000 0.647 108 K N -0.638 119.868 120.400 0.177 0.000 2.155 108 K HA -0.038 4.282 4.320 0.000 0.000 0.203 108 K C 0.321 177.009 176.600 0.148 0.000 1.052 108 K CA 0.658 57.071 56.287 0.210 0.000 0.948 108 K CB -0.013 32.586 32.500 0.165 0.000 0.728 108 K HN 0.513 nan 8.250 nan 0.000 0.448 109 H N 0.808 119.894 119.070 0.026 0.000 2.589 109 H HA 0.375 4.931 4.556 -0.000 0.000 0.335 109 H C -1.547 173.791 175.328 0.018 0.000 1.019 109 H CA -0.719 55.319 56.048 -0.017 0.000 1.213 109 H CB 0.979 30.713 29.762 -0.047 0.000 1.472 109 H HN -0.071 nan 8.280 nan 0.000 0.508 110 K N 4.090 124.709 120.400 0.365 0.000 2.206 110 K HA 0.467 4.787 4.320 0.000 0.000 0.264 110 K C -0.924 175.732 176.600 0.094 0.000 0.967 110 K CA -0.933 55.418 56.287 0.107 0.000 0.844 110 K CB 2.339 34.950 32.500 0.185 0.000 1.099 110 K HN 0.201 nan 8.250 nan 0.000 0.441 111 V N 4.741 124.553 119.914 -0.170 0.000 2.357 111 V HA 0.370 4.490 4.120 0.000 0.000 0.284 111 V C -0.917 175.140 176.094 -0.061 0.000 1.018 111 V CA -0.775 61.483 62.300 -0.069 0.000 0.841 111 V CB 0.269 32.007 31.823 -0.141 0.000 0.991 111 V HN 0.558 nan 8.190 nan 0.000 0.437 112 F N 4.723 124.815 119.950 0.238 0.000 2.420 112 F HA 0.520 5.047 4.527 -0.000 0.000 0.342 112 F C -0.196 175.862 175.800 0.430 0.000 1.113 112 F CA -0.528 57.692 58.000 0.367 0.000 1.059 112 F CB 1.432 40.653 39.000 0.369 0.000 1.128 112 F HN 0.503 nan 8.300 nan 0.000 0.475 113 Y N 3.920 124.522 120.300 0.504 0.000 2.497 113 Y HA 0.389 4.939 4.550 0.000 0.000 0.333 113 Y C -1.154 174.926 175.900 0.301 0.000 1.046 113 Y CA -1.500 56.813 58.100 0.355 0.000 1.160 113 Y CB -0.113 38.548 38.460 0.335 0.000 1.123 113 Y HN 0.726 nan 8.280 nan 0.000 0.638 114 E N -0.387 120.013 120.200 0.332 0.000 2.456 114 E HA 0.875 5.225 4.350 0.000 0.000 0.276 114 E C 0.468 177.121 176.600 0.089 0.000 0.981 114 E CA -0.685 55.798 56.400 0.138 0.000 0.814 114 E CB 1.438 31.258 29.700 0.200 0.000 1.382 114 E HN 0.368 nan 8.360 nan 0.000 0.459 115 G N -0.486 108.325 108.800 0.017 0.000 2.612 115 G HA2 -0.295 3.665 3.960 0.000 0.000 0.200 115 G HA3 -0.295 3.665 3.960 0.000 0.000 0.200 115 G C 1.045 175.882 174.900 -0.105 0.000 1.053 115 G CA 0.221 45.317 45.100 -0.006 0.000 0.707 115 G HN 1.015 nan 8.290 nan 0.000 0.497 116 V N 2.172 121.918 119.914 -0.280 0.000 2.439 116 V HA -0.179 3.941 4.120 0.000 0.000 0.253 116 V C 2.252 178.084 176.094 -0.437 0.000 1.074 116 V CA 3.039 64.993 62.300 -0.577 0.000 1.076 116 V CB -0.498 30.704 31.823 -1.035 0.000 0.664 116 V HN 0.514 nan 8.190 nan 0.000 0.461 117 N N -1.103 117.474 118.700 -0.205 0.000 2.519 117 N HA -0.130 4.610 4.740 0.000 0.000 0.186 117 N C 0.393 176.003 175.510 0.166 0.000 1.062 117 N CA 1.029 54.099 53.050 0.033 0.000 0.910 117 N CB -0.113 38.410 38.487 0.059 0.000 0.958 117 N HN 0.763 nan 8.380 nan 0.000 0.445 118 W N 1.817 123.083 121.300 -0.058 0.000 1.683 118 W HA 0.400 5.060 4.660 -0.000 0.000 0.295 118 W C -0.814 175.672 176.519 -0.055 0.000 0.865 118 W CA -0.984 56.316 57.345 -0.075 0.000 2.079 118 W CB -0.587 28.780 29.460 -0.155 0.000 2.263 118 W HN -0.334 nan 8.180 nan 0.000 0.427 119 S N 2.597 118.495 115.700 0.331 0.000 2.722 119 S HA 0.395 4.865 4.470 0.000 0.000 0.292 119 S C -1.247 173.538 174.600 0.308 0.000 1.135 119 S CA -0.976 57.354 58.200 0.217 0.000 1.003 119 S CB 1.830 65.124 63.200 0.157 0.000 1.067 119 S HN 0.058 nan 8.310 nan 0.000 0.546 120 P HA -0.251 nan 4.420 nan 0.000 0.218 120 P C 1.135 178.574 177.300 0.232 0.000 1.150 120 P CA 1.639 64.867 63.100 0.213 0.000 0.841 120 P CB -0.112 31.684 31.700 0.160 0.000 0.784 121 H N 0.992 120.164 119.070 0.170 0.000 2.319 121 H HA -0.106 4.450 4.556 0.000 0.000 0.297 121 H C 1.916 177.284 175.328 0.068 0.000 1.097 121 H CA 2.161 58.269 56.048 0.100 0.000 1.285 121 H CB -1.004 28.817 29.762 0.098 0.000 1.368 121 H HN 0.036 nan 8.280 nan 0.000 0.495 122 A N 0.873 123.740 122.820 0.078 0.000 2.148 122 A HA -0.055 4.265 4.320 0.000 0.000 0.222 122 A C 1.831 179.309 177.584 -0.177 0.000 1.161 122 A CA 1.590 53.563 52.037 -0.106 0.000 0.662 122 A CB -1.475 17.482 19.000 -0.073 0.000 0.799 122 A HN 1.203 nan 8.150 nan 0.000 0.466 123 A N -1.694 121.088 122.820 -0.063 0.000 2.596 123 A HA -0.191 4.129 4.320 0.000 0.000 0.300 123 A C 0.263 177.800 177.584 -0.080 0.000 1.495 123 A CA 1.221 53.232 52.037 -0.043 0.000 0.769 123 A CB -2.271 16.671 19.000 -0.096 0.000 1.047 123 A HN 0.600 nan 8.150 nan 0.000 0.436 124 I N 0.078 120.592 120.570 -0.094 0.000 2.499 124 I HA 0.428 4.598 4.170 0.000 0.000 0.296 124 I C 0.460 176.599 176.117 0.037 0.000 0.992 124 I CA -0.410 60.758 61.300 -0.219 0.000 1.297 124 I CB 1.518 39.137 38.000 -0.634 0.000 1.410 124 I HN 0.590 nan 8.210 nan 0.000 0.507 125 N N 5.175 123.912 118.700 0.062 0.000 2.629 125 N HA 0.216 4.956 4.740 0.000 0.000 0.277 125 N C -1.586 174.034 175.510 0.183 0.000 1.188 125 N CA -0.503 52.722 53.050 0.292 0.000 0.835 125 N CB 1.084 39.657 38.487 0.143 0.000 1.420 125 N HN 0.479 nan 8.380 nan 0.000 0.542 126 c N 4.136 122.956 118.600 0.366 0.000 2.842 126 c HA 0.459 5.029 4.570 0.000 0.000 0.311 126 c C -0.369 173.984 174.090 0.439 0.000 1.312 126 c CA -0.281 56.142 56.329 0.156 0.000 1.651 126 c CB -2.296 40.087 42.510 -0.212 0.000 1.826 126 c HN 0.869 nan 8.230 nan 0.000 0.491 127 Y N -0.328 120.091 120.300 0.198 0.000 4.954 127 Y HA -0.162 4.388 4.550 -0.000 0.000 0.261 127 Y C 0.465 176.382 175.900 0.028 0.000 0.922 127 Y CA 0.930 59.131 58.100 0.168 0.000 1.908 127 Y CB -1.231 37.447 38.460 0.363 0.000 1.374 127 Y HN 0.625 nan 8.280 nan 0.000 0.586 128 R N 0.488 121.056 120.500 0.113 0.000 2.512 128 R HA 0.542 4.882 4.340 0.000 0.000 0.291 128 R C 0.126 176.388 176.300 -0.063 0.000 1.097 128 R CA -0.693 55.301 56.100 -0.177 0.000 0.940 128 R CB 1.315 31.161 30.300 -0.756 0.000 1.198 128 R HN 0.004 nan 8.270 nan 0.000 0.429 129 K N 1.952 122.318 120.400 -0.057 0.000 2.031 129 K HA 0.098 4.418 4.320 0.000 0.000 0.205 129 K C 0.140 176.777 176.600 0.062 0.000 1.049 129 K CA 1.121 57.427 56.287 0.031 0.000 0.939 129 K CB 0.145 32.649 32.500 0.007 0.000 0.717 129 K HN 0.493 nan 8.250 nan 0.000 0.438 130 N N -0.078 118.591 118.700 -0.050 0.000 2.621 130 N HA 0.032 4.772 4.740 0.000 0.000 0.237 130 N C -0.746 174.690 175.510 -0.123 0.000 0.997 130 N CA -0.330 52.711 53.050 -0.015 0.000 0.918 130 N CB 0.282 38.754 38.487 -0.026 0.000 1.122 130 N HN 0.118 nan 8.380 nan 0.000 0.510 131 W N 1.944 123.171 121.300 -0.122 0.000 2.678 131 W HA 0.038 4.698 4.660 -0.000 0.000 0.256 131 W C 1.970 178.299 176.519 -0.316 0.000 1.280 131 W CA 0.257 57.434 57.345 -0.280 0.000 1.345 131 W CB -0.157 29.031 29.460 -0.453 0.000 1.118 131 W HN 0.414 nan 8.180 nan 0.000 0.629 132 T N 0.147 114.677 114.554 -0.040 0.000 2.649 132 T HA -0.354 3.996 4.350 0.000 0.000 0.268 132 T C 1.176 175.826 174.700 -0.083 0.000 1.036 132 T CA 2.190 64.249 62.100 -0.068 0.000 1.157 132 T CB -0.586 68.270 68.868 -0.020 0.000 0.861 132 T HN 0.149 nan 8.240 nan 0.000 0.445 133 D N 0.462 120.808 120.400 -0.089 0.000 2.116 133 D HA -0.083 4.557 4.640 0.000 0.000 0.193 133 D C 2.050 178.297 176.300 -0.089 0.000 0.998 133 D CA 0.989 54.941 54.000 -0.081 0.000 0.836 133 D CB -0.269 40.476 40.800 -0.092 0.000 0.951 133 D HN 0.369 nan 8.370 nan 0.000 0.449 134 I N 0.261 120.750 120.570 -0.135 0.000 2.163 134 I HA -0.278 3.892 4.170 0.000 0.000 0.243 134 I C 2.498 178.583 176.117 -0.053 0.000 1.085 134 I CA 1.113 62.353 61.300 -0.100 0.000 1.347 134 I CB -0.574 37.328 38.000 -0.164 0.000 1.044 134 I HN 0.118 nan 8.210 nan 0.000 0.408 135 K N 1.447 121.762 120.400 -0.142 0.000 2.034 135 K HA -0.252 4.068 4.320 0.000 0.000 0.214 135 K C 2.288 178.877 176.600 -0.017 0.000 1.051 135 K CA 1.687 57.895 56.287 -0.131 0.000 0.931 135 K CB -0.278 32.094 32.500 -0.213 0.000 0.715 135 K HN 0.255 nan 8.250 nan 0.000 0.446 136 L N 1.091 122.291 121.223 -0.037 0.000 1.963 136 L HA -0.331 4.009 4.340 0.000 0.000 0.220 136 L C 1.841 178.690 176.870 -0.036 0.000 1.076 136 L CA 2.491 57.316 54.840 -0.025 0.000 0.772 136 L CB -0.746 41.302 42.059 -0.018 0.000 0.892 136 L HN 0.405 nan 8.230 nan 0.000 0.435 137 N N -0.936 117.751 118.700 -0.021 0.000 2.104 137 N HA -0.260 4.480 4.740 0.000 0.000 0.190 137 N C 1.604 177.092 175.510 -0.036 0.000 1.024 137 N CA 1.655 54.688 53.050 -0.029 0.000 0.853 137 N CB -0.363 38.119 38.487 -0.008 0.000 1.008 137 N HN 0.345 nan 8.380 nan 0.000 0.424 138 F N 2.002 121.876 119.950 -0.127 0.000 2.069 138 F HA -0.229 4.298 4.527 0.000 0.000 0.298 138 F C 2.300 177.912 175.800 -0.313 0.000 1.113 138 F CA 1.470 59.379 58.000 -0.152 0.000 1.214 138 F CB -0.341 38.618 39.000 -0.069 0.000 0.978 138 F HN 0.003 nan 8.300 nan 0.000 0.474 139 Q N 0.822 120.440 119.800 -0.303 0.000 2.077 139 Q HA -0.286 4.054 4.340 0.000 0.000 0.206 139 Q C 2.305 177.758 176.000 -0.913 0.000 0.989 139 Q CA 2.043 57.384 55.803 -0.770 0.000 0.853 139 Q CB -0.843 27.624 28.738 -0.451 0.000 0.907 139 Q HN 0.499 nan 8.270 nan 0.000 0.418 140 K N 0.543 120.684 120.400 -0.432 0.000 2.077 140 K HA -0.226 4.094 4.320 0.000 0.000 0.213 140 K C 1.757 178.158 176.600 -0.332 0.000 1.051 140 K CA 1.893 58.024 56.287 -0.261 0.000 0.929 140 K CB -0.001 32.419 32.500 -0.133 0.000 0.715 140 K HN 0.176 nan 8.250 nan 0.000 0.451 141 N N 0.071 118.520 118.700 -0.419 0.000 2.135 141 N HA -0.068 4.672 4.740 0.000 0.000 0.186 141 N C 1.611 176.775 175.510 -0.575 0.000 1.027 141 N CA 0.956 53.752 53.050 -0.423 0.000 0.849 141 N CB -0.034 38.230 38.487 -0.372 0.000 1.002 141 N HN 0.052 nan 8.380 nan 0.000 0.425 142 I N 0.651 120.725 120.570 -0.827 0.000 2.145 142 I HA -0.305 3.865 4.170 0.000 0.000 0.244 142 I C 1.636 177.444 176.117 -0.514 0.000 1.075 142 I CA 1.583 62.405 61.300 -0.797 0.000 1.332 142 I CB -1.236 36.058 38.000 -1.176 0.000 1.033 142 I HN 0.174 nan 8.210 nan 0.000 0.410 143 Y N 0.948 120.961 120.300 -0.478 0.000 2.114 143 Y HA -0.214 4.336 4.550 0.000 0.000 0.284 143 Y C 2.687 178.458 175.900 -0.216 0.000 1.143 143 Y CA 1.173 59.079 58.100 -0.322 0.000 1.135 143 Y CB -1.255 37.050 38.460 -0.258 0.000 0.980 143 Y HN 0.322 nan 8.280 nan 0.000 0.499 144 E N 0.080 120.222 120.200 -0.098 0.000 2.013 144 E HA -0.220 4.130 4.350 0.000 0.000 0.202 144 E C 2.062 178.543 176.600 -0.197 0.000 1.018 144 E CA 1.516 57.843 56.400 -0.122 0.000 0.834 144 E CB -0.234 29.373 29.700 -0.154 0.000 0.770 144 E HN 0.182 nan 8.360 nan 0.000 0.459 145 L N 0.902 121.872 121.223 -0.421 0.000 2.081 145 L HA -0.174 4.166 4.340 0.000 0.000 0.212 145 L C 2.499 179.141 176.870 -0.380 0.000 1.080 145 L CA 1.984 56.425 54.840 -0.666 0.000 0.754 145 L CB -1.485 39.605 42.059 -1.614 0.000 0.893 145 L HN 0.294 nan 8.230 nan 0.000 0.433 146 A N -0.798 121.940 122.820 -0.138 0.000 1.930 146 A HA -0.162 4.158 4.320 0.000 0.000 0.217 146 A C 2.301 180.010 177.584 0.208 0.000 1.175 146 A CA 1.605 53.805 52.037 0.272 0.000 0.627 146 A CB -0.720 18.539 19.000 0.432 0.000 0.815 146 A HN 0.537 nan 8.150 nan 0.000 0.443 147 S N -1.163 114.604 115.700 0.112 0.000 2.660 147 S HA 0.029 4.499 4.470 0.000 0.000 0.223 147 S C 1.058 175.704 174.600 0.076 0.000 0.963 147 S CA 0.836 59.092 58.200 0.093 0.000 0.932 147 S CB -0.165 63.077 63.200 0.069 0.000 0.775 147 S HN 0.683 nan 8.310 nan 0.000 0.531 148 Q N -0.005 119.839 119.800 0.074 0.000 2.113 148 Q HA 0.302 4.642 4.340 0.000 0.000 0.225 148 Q C -0.422 175.648 176.000 0.117 0.000 0.786 148 Q CA -0.105 55.739 55.803 0.069 0.000 0.989 148 Q CB 1.285 30.034 28.738 0.018 0.000 1.174 148 Q HN 0.471 nan 8.270 nan 0.000 0.470 149 S N -0.806 115.003 115.700 0.183 0.000 2.726 149 S HA 0.311 4.781 4.470 0.000 0.000 0.308 149 S C -0.039 174.722 174.600 0.269 0.000 1.115 149 S CA -0.604 57.745 58.200 0.248 0.000 0.965 149 S CB 1.468 64.898 63.200 0.384 0.000 1.145 149 S HN 0.267 nan 8.310 nan 0.000 0.532 150 H N -0.874 118.292 119.070 0.160 0.000 2.545 150 H HA 0.422 4.978 4.556 -0.000 0.000 0.283 150 H C -0.176 175.251 175.328 0.164 0.000 0.997 150 H CA 0.380 56.507 56.048 0.133 0.000 1.269 150 H CB 0.044 29.858 29.762 0.087 0.000 1.451 150 H HN 0.549 nan 8.280 nan 0.000 0.508 151 c N 2.361 121.041 118.600 0.134 0.000 2.493 151 c HA 0.715 5.285 4.570 0.000 0.000 0.326 151 c C -0.615 173.578 174.090 0.171 0.000 1.200 151 c CA -0.712 55.710 56.329 0.155 0.000 1.739 151 c CB 0.614 43.261 42.510 0.228 0.000 2.300 151 c HN 0.657 nan 8.230 nan 0.000 0.500 152 M N 1.511 121.166 119.600 0.093 0.000 2.465 152 M HA 0.762 5.242 4.480 0.000 0.000 0.284 152 M C -0.872 175.183 176.300 -0.408 0.000 1.212 152 M CA -0.217 54.904 55.300 -0.299 0.000 0.910 152 M CB 1.953 34.271 32.600 -0.469 0.000 1.725 152 M HN 0.547 nan 8.290 nan 0.000 0.477 153 S N 2.137 117.489 115.700 -0.581 0.000 2.537 153 S HA 0.588 5.058 4.470 0.000 0.000 0.270 153 S C -1.410 172.818 174.600 -0.619 0.000 1.142 153 S CA -0.953 56.869 58.200 -0.630 0.000 0.870 153 S CB 2.011 64.611 63.200 -1.000 0.000 1.112 153 S HN 1.038 nan 8.310 nan 0.000 0.466 154 L N 3.943 124.775 121.223 -0.652 0.000 2.439 154 L HA 0.565 4.905 4.340 0.000 0.000 0.269 154 L C -1.071 175.229 176.870 -0.950 0.000 1.179 154 L CA -0.098 54.151 54.840 -0.984 0.000 0.828 154 L CB 1.114 42.674 42.059 -0.832 0.000 1.106 154 L HN 0.640 nan 8.230 nan 0.000 0.467 155 V N 6.292 125.658 119.914 -0.912 0.000 2.284 155 V HA 0.155 4.275 4.120 0.000 0.000 0.274 155 V C 1.058 176.836 176.094 -0.526 0.000 1.023 155 V CA -0.712 60.940 62.300 -1.080 0.000 0.808 155 V CB 0.898 32.280 31.823 -0.735 0.000 1.035 155 V HN 0.890 nan 8.190 nan 0.000 0.445 156 N N 3.250 121.753 118.700 -0.328 0.000 2.550 156 N HA 0.068 4.808 4.740 0.000 0.000 0.186 156 N C 0.212 175.695 175.510 -0.045 0.000 1.110 156 N CA 0.778 53.743 53.050 -0.140 0.000 0.912 156 N CB 0.867 39.320 38.487 -0.057 0.000 0.968 156 N HN 0.655 nan 8.380 nan 0.000 0.448 157 A N 0.601 123.428 122.820 0.012 0.000 2.547 157 A HA 0.538 4.858 4.320 0.000 0.000 0.298 157 A C -1.175 176.457 177.584 0.081 0.000 1.062 157 A CA -1.037 51.027 52.037 0.045 0.000 0.748 157 A CB 0.793 19.837 19.000 0.073 0.000 1.288 157 A HN 0.241 nan 8.150 nan 0.000 0.396 158 L N -0.674 120.583 121.223 0.057 0.000 2.371 158 L HA 0.739 5.079 4.340 0.000 0.000 0.262 158 L C -0.852 176.086 176.870 0.114 0.000 1.006 158 L CA -0.899 53.995 54.840 0.090 0.000 0.818 158 L CB 1.724 43.820 42.059 0.061 0.000 1.354 158 L HN 0.581 nan 8.230 nan 0.000 0.415 159 D N 2.789 123.267 120.400 0.130 0.000 2.451 159 D HA 0.147 4.787 4.640 0.000 0.000 0.254 159 D C -0.338 176.063 176.300 0.168 0.000 1.204 159 D CA 0.790 54.868 54.000 0.129 0.000 0.896 159 D CB 0.557 41.425 40.800 0.113 0.000 1.136 159 D HN 0.688 nan 8.370 nan 0.000 0.499 160 K N 0.253 120.746 120.400 0.155 0.000 2.495 160 K HA 0.669 4.989 4.320 0.000 0.000 0.268 160 K C -1.270 175.415 176.600 0.142 0.000 1.008 160 K CA -0.939 55.460 56.287 0.186 0.000 0.882 160 K CB 1.849 34.451 32.500 0.170 0.000 1.443 160 K HN 0.220 nan 8.250 nan 0.000 0.447 161 T N 0.631 115.263 114.554 0.130 0.000 3.031 161 T HA 0.471 4.821 4.350 0.000 0.000 0.305 161 T C -1.299 173.360 174.700 -0.067 0.000 0.985 161 T CA -0.697 61.441 62.100 0.063 0.000 1.008 161 T CB 0.482 69.437 68.868 0.145 0.000 1.005 161 T HN 0.419 nan 8.240 nan 0.000 0.444 162 I N 6.799 127.306 120.570 -0.105 0.000 2.392 162 I HA 0.522 4.692 4.170 0.000 0.000 0.295 162 I C -1.629 174.388 176.117 -0.167 0.000 0.985 162 I CA -2.388 58.775 61.300 -0.229 0.000 1.221 162 I CB 1.274 39.070 38.000 -0.340 0.000 1.366 162 I HN 0.561 nan 8.210 nan 0.000 0.467 163 P HA 0.152 nan 4.420 nan 0.000 0.271 163 P C 0.606 177.861 177.300 -0.075 0.000 1.244 163 P CA -0.199 62.824 63.100 -0.129 0.000 0.793 163 P CB 0.861 32.476 31.700 -0.141 0.000 0.984 164 L N 0.126 121.322 121.223 -0.044 0.000 2.162 164 L HA -0.150 4.190 4.340 0.000 0.000 0.205 164 L C 2.504 179.369 176.870 -0.008 0.000 1.086 164 L CA 1.007 55.837 54.840 -0.016 0.000 0.778 164 L CB -0.980 41.075 42.059 -0.008 0.000 0.928 164 L HN 0.256 nan 8.230 nan 0.000 0.446 165 Q N 0.420 120.209 119.800 -0.017 0.000 2.096 165 Q HA -0.098 4.242 4.340 0.000 0.000 0.204 165 Q C 1.071 177.071 176.000 0.001 0.000 0.982 165 Q CA 0.826 56.623 55.803 -0.010 0.000 0.850 165 Q CB -0.928 27.800 28.738 -0.017 0.000 0.901 165 Q HN 0.318 nan 8.270 nan 0.000 0.422 166 V N 0.531 120.445 119.914 -0.001 0.000 2.775 166 V HA 0.351 4.471 4.120 0.000 0.000 0.299 166 V C -0.227 175.926 176.094 0.099 0.000 1.062 166 V CA 0.428 62.752 62.300 0.040 0.000 1.063 166 V CB 1.543 33.377 31.823 0.019 0.000 0.994 166 V HN 0.395 nan 8.190 nan 0.000 0.483 167 T N 5.114 119.756 114.554 0.147 0.000 2.912 167 T HA 0.698 5.048 4.350 0.000 0.000 0.299 167 T C -0.178 174.621 174.700 0.164 0.000 1.052 167 T CA -0.086 62.109 62.100 0.158 0.000 0.996 167 T CB 1.284 70.198 68.868 0.077 0.000 1.070 167 T HN 1.726 nan 8.240 nan 0.000 0.465 168 A N 2.464 125.345 122.820 0.102 0.000 2.616 168 A HA 0.489 4.809 4.320 0.000 0.000 0.234 168 A C 0.904 178.439 177.584 -0.082 0.000 1.024 168 A CA 0.595 52.547 52.037 -0.142 0.000 0.758 168 A CB -0.670 18.255 19.000 -0.125 0.000 0.939 168 A HN 1.285 nan 8.150 nan 0.000 0.510 169 G N 0.186 108.902 108.800 -0.141 0.000 2.432 169 G HA2 0.594 4.554 3.960 0.000 0.000 0.331 169 G HA3 0.594 4.554 3.960 0.000 0.000 0.331 169 G C -0.318 174.600 174.900 0.029 0.000 1.170 169 G CA 0.273 45.358 45.100 -0.025 0.000 0.943 169 G HN 1.054 nan 8.290 nan 0.000 0.483 170 T N -1.237 113.380 114.554 0.106 0.000 2.908 170 T HA 0.754 5.104 4.350 0.000 0.000 0.290 170 T C -0.395 174.452 174.700 0.246 0.000 1.034 170 T CA -0.072 62.132 62.100 0.173 0.000 1.010 170 T CB 1.532 70.465 68.868 0.108 0.000 1.068 170 T HN 1.313 nan 8.240 nan 0.000 0.481 171 A N 1.893 124.899 122.820 0.309 0.000 2.454 171 A HA 0.760 5.080 4.320 0.000 0.000 0.302 171 A C 1.157 178.812 177.584 0.118 0.000 1.079 171 A CA -0.201 52.010 52.037 0.289 0.000 0.731 171 A CB 1.211 20.537 19.000 0.544 0.000 1.299 171 A HN 1.053 nan 8.150 nan 0.000 0.413 172 G N 1.182 110.006 108.800 0.040 0.000 2.433 172 G HA2 -0.206 3.754 3.960 0.000 0.000 0.216 172 G HA3 -0.206 3.754 3.960 0.000 0.000 0.216 172 G C 1.054 175.919 174.900 -0.058 0.000 1.186 172 G CA 1.191 46.282 45.100 -0.015 0.000 0.779 172 G HN 0.858 nan 8.290 nan 0.000 0.543 173 N N 0.193 118.814 118.700 -0.132 0.000 2.205 173 N HA -0.117 4.623 4.740 0.000 0.000 0.186 173 N C 1.110 176.555 175.510 -0.109 0.000 1.015 173 N CA 0.852 53.819 53.050 -0.139 0.000 0.862 173 N CB -0.840 37.515 38.487 -0.220 0.000 0.986 173 N HN 0.206 nan 8.380 nan 0.000 0.429 174 c N 2.432 120.980 118.600 -0.087 0.000 3.247 174 c HA 0.218 4.788 4.570 0.000 0.000 0.573 174 c C 0.957 174.995 174.090 -0.088 0.000 1.106 174 c CA -0.568 55.684 56.329 -0.128 0.000 1.209 174 c CB -2.958 39.438 42.510 -0.191 0.000 1.460 174 c HN 0.324 nan 8.230 nan 0.000 0.634 175 N N 1.086 119.731 118.700 -0.091 0.000 1.147 175 N HA -0.248 4.492 4.740 0.000 0.000 0.110 175 N C 0.030 175.521 175.510 -0.033 0.000 0.748 175 N CA 1.294 54.301 53.050 -0.072 0.000 0.836 175 N CB -0.542 37.890 38.487 -0.091 0.000 1.055 175 N HN 0.582 nan 8.380 nan 0.000 0.639 176 N N 0.806 119.494 118.700 -0.020 0.000 2.761 176 N HA 0.226 4.966 4.740 0.000 0.000 0.317 176 N C -0.777 174.757 175.510 0.040 0.000 1.546 176 N CA 0.348 53.406 53.050 0.012 0.000 1.015 176 N CB 0.271 38.761 38.487 0.006 0.000 1.343 176 N HN 0.488 nan 8.380 nan 0.000 0.504 177 S N -1.287 114.452 115.700 0.066 0.000 4.310 177 S HA 0.509 4.979 4.470 0.000 0.000 0.230 177 S C -0.902 173.846 174.600 0.246 0.000 1.101 177 S CA -0.456 57.814 58.200 0.117 0.000 1.153 177 S CB 1.581 64.817 63.200 0.060 0.000 1.962 177 S HN 0.009 nan 8.310 nan 0.000 0.593 178 F N 0.204 120.162 119.950 0.015 0.000 2.831 178 F HA 0.640 5.167 4.527 0.000 0.000 0.318 178 F C -1.461 174.350 175.800 0.018 0.000 1.174 178 F CA -1.187 56.839 58.000 0.044 0.000 0.918 178 F CB 0.937 39.978 39.000 0.068 0.000 1.364 178 F HN 0.688 nan 8.300 nan 0.000 0.475 179 L N 2.127 123.124 121.223 -0.376 0.000 2.476 179 L HA 0.193 4.533 4.340 0.000 0.000 0.264 179 L C 0.988 177.930 176.870 0.121 0.000 1.224 179 L CA 0.136 54.902 54.840 -0.124 0.000 0.821 179 L CB 0.518 42.537 42.059 -0.066 0.000 1.101 179 L HN 0.685 nan 8.230 nan 0.000 0.488 180 K N 0.376 120.816 120.400 0.065 0.000 2.128 180 K HA -0.062 4.258 4.320 0.000 0.000 0.202 180 K C 1.628 178.272 176.600 0.073 0.000 1.050 180 K CA 0.369 56.693 56.287 0.061 0.000 0.966 180 K CB 0.117 32.624 32.500 0.012 0.000 0.759 180 K HN 0.499 nan 8.250 nan 0.000 0.454 181 N N 0.501 119.244 118.700 0.073 0.000 2.143 181 N HA 0.004 4.744 4.740 0.000 0.000 0.190 181 N C -2.177 173.385 175.510 0.087 0.000 1.058 181 N CA 0.340 53.394 53.050 0.007 0.000 0.860 181 N CB -0.953 37.435 38.487 -0.165 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 0.265 182 P C -1.472 176.006 177.300 0.297 0.000 1.222 182 P CA 0.124 63.348 63.100 0.208 0.000 0.767 182 P CB 0.509 32.379 31.700 0.285 0.000 0.801 183 A N 4.887 127.818 122.820 0.186 0.000 2.260 183 A HA 0.418 4.738 4.320 0.000 0.000 0.308 183 A C -0.264 177.305 177.584 -0.024 0.000 1.254 183 A CA -0.573 51.540 52.037 0.126 0.000 0.874 183 A CB -0.034 19.046 19.000 0.133 0.000 1.153 183 A HN 0.495 nan 8.150 nan 0.000 0.527 184 L N 2.712 123.737 121.223 -0.329 0.000 2.436 184 L HA 0.589 4.929 4.340 0.000 0.000 0.265 184 L C -1.019 175.658 176.870 -0.321 0.000 1.168 184 L CA 0.283 54.868 54.840 -0.425 0.000 0.815 184 L CB 0.037 41.546 42.059 -0.917 0.000 1.109 184 L HN 0.618 nan 8.230 nan 0.000 0.462 185 Y N 1.023 121.323 120.300 -0.000 0.000 2.521 185 Y HA 0.571 5.121 4.550 -0.000 0.000 0.332 185 Y C -0.079 175.861 175.900 0.065 0.000 1.121 185 Y CA -0.525 57.593 58.100 0.030 0.000 1.037 185 Y CB 2.254 40.728 38.460 0.023 0.000 1.330 185 Y HN 0.735 nan 8.280 nan 0.000 0.452 186 T N -0.634 114.027 114.554 0.179 0.000 2.816 186 T HA 0.750 5.100 4.350 0.000 0.000 0.299 186 T C -1.422 173.280 174.700 0.004 0.000 1.230 186 T CA -1.154 60.972 62.100 0.044 0.000 1.007 186 T CB 2.461 71.308 68.868 -0.036 0.000 1.289 186 T HN 0.614 nan 8.240 nan 0.000 0.508 187 Q N -0.236 119.523 119.800 -0.068 0.000 2.345 187 Q HA 0.520 4.860 4.340 0.000 0.000 0.275 187 Q C -0.969 174.981 176.000 -0.084 0.000 1.063 187 Q CA -0.947 54.825 55.803 -0.052 0.000 0.819 187 Q CB 2.140 30.858 28.738 -0.033 0.000 1.356 187 Q HN 0.793 nan 8.270 nan 0.000 0.418 188 E N 1.767 121.932 120.200 -0.058 0.000 2.493 188 E HA 0.179 4.529 4.350 0.000 0.000 0.255 188 E C -1.347 175.212 176.600 -0.067 0.000 0.999 188 E CA 0.039 56.401 56.400 -0.062 0.000 0.934 188 E CB 0.990 30.667 29.700 -0.038 0.000 0.940 188 E HN 0.475 nan 8.360 nan 0.000 0.473 189 V N 4.990 124.852 119.914 -0.087 0.000 2.697 189 V HA 0.407 4.527 4.120 0.000 0.000 0.300 189 V C -1.808 174.234 176.094 -0.087 0.000 1.115 189 V CA -0.798 61.453 62.300 -0.082 0.000 0.912 189 V CB 1.944 33.710 31.823 -0.095 0.000 1.024 189 V HN 0.529 nan 8.190 nan 0.000 0.431 190 K N 9.209 129.568 120.400 -0.068 0.000 2.559 190 K HA 0.666 4.986 4.320 0.000 0.000 0.249 190 K C -2.078 174.485 176.600 -0.061 0.000 0.958 190 K CA -2.505 53.742 56.287 -0.066 0.000 0.901 190 K CB 2.159 34.630 32.500 -0.049 0.000 1.124 190 K HN 0.420 nan 8.250 nan 0.000 0.437 191 P HA -0.154 nan 4.420 nan 0.000 0.216 191 P C 0.590 177.859 177.300 -0.051 0.000 1.153 191 P CA 1.146 64.204 63.100 -0.070 0.000 0.848 191 P CB 0.304 31.942 31.700 -0.103 0.000 0.787 192 S N 1.500 117.169 115.700 -0.051 0.000 2.369 192 S HA -0.214 4.256 4.470 0.000 0.000 0.225 192 S C 1.627 176.209 174.600 -0.029 0.000 1.043 192 S CA 1.597 59.774 58.200 -0.038 0.000 1.074 192 S CB -1.386 61.792 63.200 -0.036 0.000 0.962 192 S HN 0.393 nan 8.310 nan 0.000 0.433 193 E N 1.394 121.577 120.200 -0.029 0.000 2.416 193 E HA 0.157 4.507 4.350 0.000 0.000 0.189 193 E C -0.049 176.539 176.600 -0.021 0.000 1.091 193 E CA -0.254 56.133 56.400 -0.022 0.000 0.889 193 E CB -0.579 29.108 29.700 -0.022 0.000 1.015 193 E HN 0.515 nan 8.360 nan 0.000 0.479 194 N N 1.786 120.472 118.700 -0.024 0.000 2.705 194 N HA -0.196 4.544 4.740 0.000 0.000 0.255 194 N C -1.140 174.360 175.510 -0.018 0.000 1.008 194 N CA 0.494 53.532 53.050 -0.020 0.000 0.742 194 N CB -0.310 38.169 38.487 -0.013 0.000 0.906 194 N HN -0.108 nan 8.380 nan 0.000 0.541 195 K N 1.351 121.736 120.400 -0.025 0.000 2.530 195 K HA 0.413 4.733 4.320 0.000 0.000 0.230 195 K C -1.237 175.345 176.600 -0.029 0.000 1.002 195 K CA -0.606 55.667 56.287 -0.023 0.000 1.014 195 K CB 0.069 32.554 32.500 -0.025 0.000 1.286 195 K HN 0.305 nan 8.250 nan 0.000 0.480 196 c N 2.323 120.912 118.600 -0.019 0.000 2.330 196 c HA 0.747 5.317 4.570 0.000 0.000 0.344 196 c C 1.530 175.615 174.090 -0.009 0.000 1.273 196 c CA -1.067 55.253 56.329 -0.015 0.000 1.879 196 c CB 0.529 43.043 42.510 0.007 0.000 2.376 196 c HN 0.877 nan 8.230 nan 0.000 0.534 197 G N 1.764 110.555 108.800 -0.016 0.000 2.418 197 G HA2 0.331 4.291 3.960 0.000 0.000 0.276 197 G HA3 0.331 4.291 3.960 0.000 0.000 0.276 197 G C -0.432 174.469 174.900 0.002 0.000 1.442 197 G CA -0.013 45.079 45.100 -0.014 0.000 1.066 197 G HN 0.662 nan 8.290 nan 0.000 0.553 198 K N 0.462 120.862 120.400 -0.001 0.000 2.293 198 K HA 0.229 4.549 4.320 0.000 0.000 0.267 198 K C 0.235 176.842 176.600 0.012 0.000 1.010 198 K CA -0.574 55.718 56.287 0.008 0.000 0.875 198 K CB 0.769 33.268 32.500 -0.001 0.000 1.106 198 K HN 0.617 nan 8.250 nan 0.000 0.450 199 E N 3.520 123.746 120.200 0.043 0.000 2.765 199 E HA -0.153 4.197 4.350 0.000 0.000 0.256 199 E C -0.823 175.794 176.600 0.028 0.000 0.935 199 E CA 0.303 56.743 56.400 0.066 0.000 0.954 199 E CB 0.197 29.998 29.700 0.167 0.000 0.908 199 E HN 0.613 nan 8.360 nan 0.000 0.500 200 N N 4.353 123.047 118.700 -0.010 0.000 2.492 200 N HA 0.450 5.190 4.740 0.000 0.000 0.289 200 N C -0.902 174.587 175.510 -0.035 0.000 1.133 200 N CA -0.804 52.222 53.050 -0.040 0.000 0.961 200 N CB 1.463 39.907 38.487 -0.071 0.000 1.186 200 N HN 0.491 nan 8.380 nan 0.000 0.493 201 L N 0.233 121.396 121.223 -0.100 0.000 2.409 201 L HA 0.812 5.152 4.340 0.000 0.000 0.272 201 L C -1.404 175.259 176.870 -0.345 0.000 0.980 201 L CA -0.634 54.113 54.840 -0.156 0.000 0.826 201 L CB 1.252 43.218 42.059 -0.155 0.000 1.268 201 L HN 0.863 nan 8.230 nan 0.000 0.407 202 A N 3.818 126.433 122.820 -0.343 0.000 2.498 202 A HA 0.842 5.162 4.320 0.000 0.000 0.298 202 A C -1.641 175.738 177.584 -0.341 0.000 1.075 202 A CA -0.424 51.347 52.037 -0.444 0.000 0.714 202 A CB 1.458 20.315 19.000 -0.237 0.000 1.299 202 A HN 0.531 nan 8.150 nan 0.000 0.407 203 F N 0.191 120.174 119.950 0.054 0.000 2.509 203 F HA 0.879 5.406 4.527 -0.000 0.000 0.334 203 F C -0.132 175.770 175.800 0.170 0.000 1.060 203 F CA -1.157 56.872 58.000 0.048 0.000 0.997 203 F CB 1.396 40.391 39.000 -0.009 0.000 1.271 203 F HN 0.628 nan 8.300 nan 0.000 0.488 204 F N -1.901 118.220 119.950 0.284 0.000 2.688 204 F HA 0.683 5.210 4.527 -0.000 0.000 0.308 204 F C -1.560 174.348 175.800 0.180 0.000 1.117 204 F CA -1.192 56.914 58.000 0.176 0.000 0.976 204 F CB 1.240 40.310 39.000 0.116 0.000 1.291 204 F HN 0.309 nan 8.300 nan 0.000 0.439 205 T N 4.689 119.470 114.554 0.378 0.000 2.847 205 T HA 0.535 4.885 4.350 0.000 0.000 0.291 205 T C -0.591 174.247 174.700 0.229 0.000 0.998 205 T CA -0.509 61.723 62.100 0.219 0.000 0.967 205 T CB 1.143 70.082 68.868 0.120 0.000 0.954 205 T HN 0.677 nan 8.240 nan 0.000 0.441 206 L N 6.187 127.535 121.223 0.208 0.000 2.313 206 L HA 0.350 4.690 4.340 0.000 0.000 0.282 206 L C -1.838 175.065 176.870 0.054 0.000 1.092 206 L CA -2.006 52.779 54.840 -0.091 0.000 0.831 206 L CB 0.464 42.403 42.059 -0.200 0.000 1.159 206 L HN 0.300 nan 8.230 nan 0.000 0.442 207 P HA 0.024 nan 4.420 nan 0.000 0.274 207 P C 0.479 178.006 177.300 0.379 0.000 1.231 207 P CA -0.353 62.902 63.100 0.258 0.000 0.790 207 P CB 1.336 33.199 31.700 0.271 0.000 0.951 208 T N -0.114 114.585 114.554 0.243 0.000 2.985 208 T HA -0.022 4.328 4.350 0.000 0.000 0.266 208 T C 0.654 175.466 174.700 0.187 0.000 1.076 208 T CA 1.172 63.392 62.100 0.200 0.000 1.135 208 T CB -0.091 68.857 68.868 0.133 0.000 0.890 208 T HN 0.465 nan 8.240 nan 0.000 0.480 209 Q N -0.784 119.139 119.800 0.204 0.000 2.462 209 Q HA 0.511 4.851 4.340 0.000 0.000 0.285 209 Q C -2.245 173.929 176.000 0.291 0.000 1.035 209 Q CA -0.919 55.008 55.803 0.206 0.000 0.799 209 Q CB 2.474 31.293 28.738 0.135 0.000 1.452 209 Q HN 0.379 nan 8.270 nan 0.000 0.404 210 F N 1.357 121.380 119.950 0.121 0.000 2.959 210 F HA 0.460 4.987 4.527 -0.000 0.000 0.379 210 F C 0.188 176.076 175.800 0.147 0.000 1.215 210 F CA 0.710 58.774 58.000 0.107 0.000 1.190 210 F CB 0.439 39.482 39.000 0.073 0.000 1.574 210 F HN 0.788 nan 8.300 nan 0.000 0.575 211 G N 2.868 111.588 108.800 -0.133 0.000 2.552 211 G HA2 -0.360 3.600 3.960 0.000 0.000 0.265 211 G HA3 -0.360 3.600 3.960 0.000 0.000 0.265 211 G C 0.823 175.749 174.900 0.043 0.000 1.234 211 G CA 0.087 45.130 45.100 -0.096 0.000 0.944 211 G HN 0.608 nan 8.290 nan 0.000 0.568 212 T N 0.488 115.050 114.554 0.013 0.000 2.653 212 T HA -0.137 4.213 4.350 0.000 0.000 0.268 212 T C 1.289 175.919 174.700 -0.117 0.000 1.035 212 T CA 2.225 64.249 62.100 -0.126 0.000 1.154 212 T CB -0.428 68.240 68.868 -0.333 0.000 0.862 212 T HN 0.415 nan 8.240 nan 0.000 0.441 213 Y N 2.128 122.471 120.300 0.070 0.000 2.717 213 Y HA 0.130 4.680 4.550 -0.000 0.000 0.330 213 Y C 0.827 176.783 175.900 0.093 0.000 1.217 213 Y CA -0.192 57.962 58.100 0.091 0.000 1.506 213 Y CB 0.043 38.578 38.460 0.126 0.000 1.268 213 Y HN 0.129 nan 8.280 nan 0.000 0.561 214 E N 3.089 123.402 120.200 0.187 0.000 2.156 214 E HA 0.367 4.717 4.350 0.000 0.000 0.279 214 E C -1.446 175.225 176.600 0.119 0.000 0.965 214 E CA -0.684 55.796 56.400 0.134 0.000 0.789 214 E CB 0.674 30.429 29.700 0.092 0.000 1.098 214 E HN 0.704 nan 8.360 nan 0.000 0.397 215 c N 5.203 123.856 118.600 0.087 0.000 2.251 215 c HA 0.320 4.890 4.570 0.000 0.000 0.323 215 c C 1.103 175.201 174.090 0.015 0.000 1.241 215 c CA -0.664 55.651 56.329 -0.023 0.000 1.601 215 c CB 0.057 42.464 42.510 -0.172 0.000 2.251 215 c HN 0.833 nan 8.230 nan 0.000 0.488 216 K N 0.987 121.411 120.400 0.039 0.000 2.334 216 K HA 0.303 4.623 4.320 0.000 0.000 0.195 216 K C -0.117 176.529 176.600 0.077 0.000 1.045 216 K CA 0.451 56.782 56.287 0.073 0.000 1.004 216 K CB 0.274 32.824 32.500 0.083 0.000 0.837 216 K HN 0.454 nan 8.250 nan 0.000 0.510 217 L N 0.653 121.903 121.223 0.045 0.000 2.526 217 L HA 0.309 4.649 4.340 0.000 0.000 0.263 217 L C -1.813 175.092 176.870 0.059 0.000 0.943 217 L CA -0.536 54.352 54.840 0.080 0.000 0.859 217 L CB 1.621 43.724 42.059 0.073 0.000 1.313 217 L HN 0.061 nan 8.230 nan 0.000 0.406 218 H N 4.915 124.084 119.070 0.164 0.000 2.472 218 H HA 0.440 4.996 4.556 0.000 0.000 0.338 218 H C -0.940 174.462 175.328 0.124 0.000 1.133 218 H CA -0.591 55.556 56.048 0.164 0.000 1.216 218 H CB 2.939 32.767 29.762 0.111 0.000 1.497 218 H HN 0.506 nan 8.280 nan 0.000 0.500 219 L N 5.018 126.423 121.223 0.304 0.000 2.264 219 L HA 0.296 4.636 4.340 0.000 0.000 0.287 219 L C -0.383 176.574 176.870 0.144 0.000 1.039 219 L CA -0.621 54.323 54.840 0.174 0.000 0.829 219 L CB 0.407 42.568 42.059 0.170 0.000 1.211 219 L HN 0.356 nan 8.230 nan 0.000 0.427 220 V N 3.068 123.014 119.914 0.054 0.000 3.019 220 V HA 0.891 5.011 4.120 0.000 0.000 0.317 220 V C -0.283 175.790 176.094 -0.034 0.000 1.094 220 V CA -0.464 61.819 62.300 -0.027 0.000 1.000 220 V CB 1.933 33.686 31.823 -0.115 0.000 1.060 220 V HN 0.796 nan 8.190 nan 0.000 0.443 221 A N 2.685 125.452 122.820 -0.088 0.000 2.258 221 A HA 0.716 5.036 4.320 0.000 0.000 0.316 221 A C 0.145 177.698 177.584 -0.051 0.000 1.279 221 A CA 0.048 52.057 52.037 -0.047 0.000 0.876 221 A CB 0.734 19.686 19.000 -0.080 0.000 1.170 221 A HN 1.594 nan 8.150 nan 0.000 0.520 222 S N 2.263 117.952 115.700 -0.018 0.000 2.430 222 S HA 0.491 4.961 4.470 0.000 0.000 0.289 222 S C -0.149 174.419 174.600 -0.054 0.000 1.143 222 S CA -0.409 57.791 58.200 0.001 0.000 1.067 222 S CB -0.535 62.701 63.200 0.060 0.000 0.964 222 S HN 0.753 nan 8.310 nan 0.000 0.485 223 c N 4.684 123.229 118.600 -0.092 0.000 2.562 223 c HA 0.946 5.516 4.570 0.000 0.000 0.332 223 c C -1.045 172.886 174.090 -0.265 0.000 1.201 223 c CA -0.755 55.391 56.329 -0.306 0.000 1.803 223 c CB 0.563 42.959 42.510 -0.190 0.000 2.328 223 c HN 0.972 nan 8.230 nan 0.000 0.500 224 Y N -1.954 118.244 120.300 -0.169 0.000 2.677 224 Y HA 0.719 5.269 4.550 -0.000 0.000 0.334 224 Y C -1.423 174.287 175.900 -0.317 0.000 1.196 224 Y CA -1.777 56.240 58.100 -0.138 0.000 1.059 224 Y CB 0.060 38.582 38.460 0.103 0.000 1.315 224 Y HN 0.412 nan 8.280 nan 0.000 0.455 225 F N 2.314 122.258 119.950 -0.011 0.000 2.404 225 F HA 0.538 5.065 4.527 -0.000 0.000 0.345 225 F C 0.105 175.600 175.800 -0.508 0.000 1.110 225 F CA -1.081 56.627 58.000 -0.487 0.000 1.130 225 F CB 1.076 39.569 39.000 -0.844 0.000 1.129 225 F HN 0.357 nan 8.300 nan 0.000 0.500 226 I N 5.000 125.477 120.570 -0.154 0.000 2.306 226 I HA 0.174 4.344 4.170 0.000 0.000 0.288 226 I C -0.792 175.213 176.117 -0.186 0.000 1.036 226 I CA -0.553 60.697 61.300 -0.083 0.000 1.221 226 I CB 0.358 38.364 38.000 0.011 0.000 1.385 226 I HN 0.447 nan 8.210 nan 0.000 0.472 227 Y N 4.231 124.569 120.300 0.063 0.000 2.376 227 Y HA 0.128 4.678 4.550 0.000 0.000 0.325 227 Y C 1.198 177.192 175.900 0.157 0.000 1.199 227 Y CA -0.293 57.874 58.100 0.112 0.000 1.206 227 Y CB 0.953 39.516 38.460 0.172 0.000 1.229 227 Y HN 0.507 nan 8.280 nan 0.000 0.480 228 D N 0.128 120.673 120.400 0.240 0.000 2.144 228 D HA -0.032 4.608 4.640 0.000 0.000 0.200 228 D C -0.154 176.203 176.300 0.095 0.000 0.978 228 D CA 1.582 55.668 54.000 0.143 0.000 0.833 228 D CB 0.135 40.988 40.800 0.088 0.000 0.961 228 D HN 0.452 nan 8.370 nan 0.000 0.470 229 S N -2.532 113.117 115.700 -0.085 0.000 2.627 229 S HA 0.231 4.701 4.470 0.000 0.000 0.268 229 S C 0.346 174.439 174.600 -0.845 0.000 1.130 229 S CA -1.016 56.922 58.200 -0.437 0.000 0.819 229 S CB 2.114 65.221 63.200 -0.154 0.000 1.100 229 S HN -0.251 nan 8.310 nan 0.000 0.465 230 K N 1.213 121.017 120.400 -0.993 0.000 1.980 230 K HA -0.216 4.104 4.320 0.000 0.000 0.223 230 K C 2.179 178.658 176.600 -0.202 0.000 1.052 230 K CA 2.512 58.476 56.287 -0.538 0.000 0.974 230 K CB -0.752 31.673 32.500 -0.125 0.000 0.734 230 K HN 0.873 nan 8.250 nan 0.000 0.447 231 E N 1.050 121.170 120.200 -0.134 0.000 2.108 231 E HA -0.190 4.160 4.350 0.000 0.000 0.203 231 E C 2.157 178.692 176.600 -0.107 0.000 1.022 231 E CA 1.723 58.068 56.400 -0.092 0.000 0.823 231 E CB -1.258 28.406 29.700 -0.060 0.000 0.744 231 E HN 0.176 nan 8.360 nan 0.000 0.456 232 V N 0.788 120.640 119.914 -0.103 0.000 2.261 232 V HA -0.280 3.840 4.120 0.000 0.000 0.246 232 V C 2.434 178.462 176.094 -0.109 0.000 1.047 232 V CA 2.091 64.358 62.300 -0.056 0.000 1.015 232 V CB -0.931 30.902 31.823 0.015 0.000 0.642 232 V HN 0.304 nan 8.190 nan 0.000 0.446 233 Y N 2.193 122.294 120.300 -0.332 0.000 2.128 233 Y HA -0.243 4.307 4.550 0.000 0.000 0.284 233 Y C 2.290 178.002 175.900 -0.314 0.000 1.154 233 Y CA 1.972 59.716 58.100 -0.593 0.000 1.149 233 Y CB -0.663 37.442 38.460 -0.592 0.000 0.976 233 Y HN 0.289 nan 8.280 nan 0.000 0.505 234 N N 0.995 119.428 118.700 -0.445 0.000 2.651 234 N HA -0.138 4.602 4.740 0.000 0.000 0.193 234 N C 1.454 176.780 175.510 -0.307 0.000 1.149 234 N CA 0.936 53.739 53.050 -0.413 0.000 0.933 234 N CB -0.220 38.170 38.487 -0.161 0.000 0.974 234 N HN 0.547 nan 8.380 nan 0.000 0.448 235 K N 0.646 120.891 120.400 -0.259 0.000 2.001 235 K HA -0.034 4.286 4.320 0.000 0.000 0.208 235 K C 1.858 178.349 176.600 -0.181 0.000 1.048 235 K CA 1.057 57.249 56.287 -0.158 0.000 0.932 235 K CB 0.118 32.565 32.500 -0.090 0.000 0.715 235 K HN 0.294 nan 8.250 nan 0.000 0.437 236 R N -0.399 119.963 120.500 -0.230 0.000 2.308 236 R HA 0.178 4.518 4.340 0.000 0.000 0.202 236 R C 0.649 176.760 176.300 -0.315 0.000 0.898 236 R CA 0.149 56.130 56.100 -0.198 0.000 1.046 236 R CB 0.568 30.823 30.300 -0.076 0.000 1.026 236 R HN -0.009 nan 8.270 nan 0.000 0.512 237 G N -0.431 107.999 108.800 -0.616 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 -0.139 174.407 174.900 -0.591 0.000 1.177 237 G CA -0.701 43.939 45.100 -0.766 0.000 0.951 237 G HN 0.081 nan 8.290 nan 0.000 0.485 238 c N -0.453 118.015 118.600 -0.220 0.000 2.538 238 c HA 0.192 4.762 4.570 0.000 0.000 0.281 238 c C 1.876 176.016 174.090 0.083 0.000 1.320 238 c CA 1.109 57.401 56.329 -0.062 0.000 1.714 238 c CB -0.464 42.043 42.510 -0.004 0.000 2.095 238 c HN 0.862 nan 8.230 nan 0.000 0.497 239 D N -1.302 119.269 120.400 0.285 0.000 3.013 239 D HA 0.201 4.841 4.640 0.000 0.000 0.235 239 D C -0.066 176.531 176.300 0.495 0.000 1.540 239 D CA 0.267 54.449 54.000 0.304 0.000 1.303 239 D CB 0.223 41.158 40.800 0.225 0.000 0.980 239 D HN 0.249 nan 8.370 nan 0.000 0.250 240 N N -0.987 117.976 118.700 0.438 0.000 2.310 240 N HA 0.251 4.991 4.740 0.000 0.000 0.292 240 N C -1.667 173.859 175.510 0.027 0.000 1.049 240 N CA -0.600 52.620 53.050 0.283 0.000 0.849 240 N CB 2.019 40.636 38.487 0.218 0.000 1.532 240 N HN 0.077 nan 8.380 nan 0.000 0.479 241 Y N 3.574 123.457 120.300 -0.695 0.000 2.550 241 Y HA 0.341 4.891 4.550 -0.000 0.000 0.343 241 Y C -0.674 175.213 175.900 -0.021 0.000 1.245 241 Y CA 0.419 58.185 58.100 -0.556 0.000 1.462 241 Y CB 0.268 38.417 38.460 -0.518 0.000 1.340 241 Y HN 0.447 nan 8.280 nan 0.000 0.604 242 F N 2.534 121.784 119.950 -1.167 0.000 2.728 242 F HA 0.403 4.930 4.527 -0.000 0.000 0.315 242 F C -2.122 173.251 175.800 -0.713 0.000 1.096 242 F CA -1.104 56.455 58.000 -0.736 0.000 0.997 242 F CB 0.745 39.560 39.000 -0.308 0.000 1.252 242 F HN 0.496 nan 8.300 nan 0.000 0.458 243 Q N 3.230 122.888 119.800 -0.236 0.000 2.263 243 Q HA 0.770 5.110 4.340 0.000 0.000 0.262 243 Q C -2.500 173.533 176.000 0.054 0.000 0.984 243 Q CA -0.621 55.125 55.803 -0.095 0.000 0.813 243 Q CB 2.619 31.351 28.738 -0.010 0.000 1.299 243 Q HN 0.872 nan 8.270 nan 0.000 0.428 244 V N 4.614 124.576 119.914 0.080 0.000 2.888 244 V HA 0.574 4.694 4.120 0.000 0.000 0.309 244 V C -0.706 175.262 176.094 -0.210 0.000 1.114 244 V CA -0.671 61.553 62.300 -0.125 0.000 0.940 244 V CB 2.094 33.746 31.823 -0.285 0.000 1.021 244 V HN 0.802 nan 8.190 nan 0.000 0.426 245 I N 4.079 124.494 120.570 -0.260 0.000 2.355 245 I HA 0.496 4.666 4.170 0.000 0.000 0.288 245 I C -0.899 175.058 176.117 -0.266 0.000 0.999 245 I CA -0.267 60.969 61.300 -0.107 0.000 1.163 245 I CB 1.054 39.099 38.000 0.076 0.000 1.316 245 I HN 0.508 nan 8.210 nan 0.000 0.454 246 Y N 3.984 124.333 120.300 0.081 0.000 2.488 246 Y HA 0.387 4.937 4.550 0.000 0.000 0.325 246 Y C 0.437 176.364 175.900 0.045 0.000 1.204 246 Y CA -0.755 57.351 58.100 0.010 0.000 1.229 246 Y CB 0.833 39.241 38.460 -0.086 0.000 1.274 246 Y HN 0.571 nan 8.280 nan 0.000 0.493 247 D N -1.202 119.276 120.400 0.131 0.000 2.564 247 D HA 0.110 4.750 4.640 0.000 0.000 0.273 247 D C 1.468 177.663 176.300 -0.173 0.000 1.192 247 D CA -0.037 53.960 54.000 -0.004 0.000 1.080 247 D CB 0.478 41.318 40.800 0.066 0.000 1.160 247 D HN 0.466 nan 8.370 nan 0.000 0.607 248 S N -0.902 114.637 115.700 -0.268 0.000 2.378 248 S HA -0.186 4.284 4.470 0.000 0.000 0.229 248 S C 0.874 175.396 174.600 -0.130 0.000 1.052 248 S CA 0.791 58.862 58.200 -0.214 0.000 1.084 248 S CB -0.704 62.395 63.200 -0.168 0.000 0.950 248 S HN 0.470 nan 8.310 nan 0.000 0.440 249 F N 1.199 121.114 119.950 -0.058 0.000 2.375 249 F HA 0.640 5.167 4.527 -0.000 0.000 0.317 249 F C 1.311 177.119 175.800 0.013 0.000 1.124 249 F CA -1.050 56.931 58.000 -0.032 0.000 1.050 249 F CB 0.443 39.433 39.000 -0.017 0.000 1.314 249 F HN 0.032 nan 8.300 nan 0.000 0.511 250 G N 2.327 109.025 108.800 -3.503 0.000 2.959 250 G HA2 -0.129 3.831 3.960 0.000 0.000 0.203 250 G HA3 -0.129 3.831 3.960 0.000 0.000 0.203 250 G C 0.504 175.088 174.900 -0.528 0.000 1.176 250 G CA -0.157 43.928 45.100 -1.692 0.000 0.860 250 G HN 0.578 nan 8.290 nan 0.000 0.507 251 K N 0.482 120.766 120.400 -0.193 0.000 2.436 251 K HA 0.256 4.576 4.320 0.000 0.000 0.275 251 K C 0.418 177.103 176.600 0.143 0.000 0.999 251 K CA -0.371 56.017 56.287 0.168 0.000 0.980 251 K CB 0.851 33.479 32.500 0.213 0.000 0.919 251 K HN 0.053 nan 8.250 nan 0.000 0.484 252 V N 2.982 122.957 119.914 0.101 0.000 2.539 252 V HA 0.341 4.461 4.120 0.000 0.000 0.292 252 V C 0.293 176.374 176.094 -0.022 0.000 1.045 252 V CA -0.224 62.033 62.300 -0.071 0.000 0.945 252 V CB 1.523 33.235 31.823 -0.185 0.000 0.993 252 V HN 0.711 nan 8.190 nan 0.000 0.464 253 V N 1.562 121.452 119.914 -0.039 0.000 3.502 253 V HA 0.865 4.985 4.120 0.000 0.000 0.288 253 V C 0.622 176.712 176.094 -0.007 0.000 1.461 253 V CA 0.812 63.124 62.300 0.019 0.000 1.029 253 V CB -0.179 31.695 31.823 0.084 0.000 0.843 253 V HN 1.775 nan 8.190 nan 0.000 0.438 254 G N -1.912 106.857 108.800 -0.053 0.000 2.328 254 G HA2 0.646 4.606 3.960 0.000 0.000 0.295 254 G HA3 0.646 4.606 3.960 0.000 0.000 0.295 254 G C -0.227 174.649 174.900 -0.041 0.000 1.413 254 G CA 0.141 45.229 45.100 -0.021 0.000 0.817 254 G HN 1.706 nan 8.290 nan 0.000 0.546 255 G N -1.604 107.215 108.800 0.031 0.000 2.342 255 G HA2 0.515 4.475 3.960 0.000 0.000 0.220 255 G HA3 0.515 4.475 3.960 0.000 0.000 0.220 255 G C -1.817 172.892 174.900 -0.317 0.000 1.243 255 G CA 0.305 45.410 45.100 0.008 0.000 1.083 255 G HN 2.204 nan 8.290 nan 0.000 0.500 256 L N 0.286 121.289 121.223 -0.368 0.000 2.505 256 L HA 0.807 5.147 4.340 0.000 0.000 0.266 256 L C -1.719 175.060 176.870 -0.150 0.000 0.954 256 L CA -0.760 53.811 54.840 -0.448 0.000 0.852 256 L CB 2.177 43.700 42.059 -0.893 0.000 1.282 256 L HN 0.727 nan 8.230 nan 0.000 0.403 257 D N 3.172 123.496 120.400 -0.127 0.000 2.446 257 D HA 0.307 4.947 4.640 0.000 0.000 0.251 257 D C -0.034 176.202 176.300 -0.107 0.000 1.137 257 D CA -0.110 53.852 54.000 -0.063 0.000 0.890 257 D CB 0.871 41.615 40.800 -0.092 0.000 1.071 257 D HN 0.538 nan 8.370 nan 0.000 0.528 258 N N 2.086 120.722 118.700 -0.107 0.000 2.515 258 N HA 0.003 4.743 4.740 0.000 0.000 0.191 258 N C 1.025 176.417 175.510 -0.196 0.000 1.182 258 N CA 0.253 53.124 53.050 -0.299 0.000 0.879 258 N CB 0.262 38.391 38.487 -0.597 0.000 0.984 258 N HN 0.438 nan 8.380 nan 0.000 0.453 259 R N -0.174 120.263 120.500 -0.105 0.000 2.297 259 R HA 0.058 4.398 4.340 0.000 0.000 0.197 259 R C 1.488 177.744 176.300 -0.072 0.000 0.943 259 R CA 0.468 56.524 56.100 -0.073 0.000 1.038 259 R CB 0.457 30.686 30.300 -0.118 0.000 0.957 259 R HN 0.131 nan 8.270 nan 0.000 0.484 260 V N -5.622 114.239 119.914 -0.089 0.000 3.309 260 V HA 0.242 4.362 4.120 0.000 0.000 0.268 260 V C 0.215 176.268 176.094 -0.069 0.000 1.631 260 V CA -0.392 61.868 62.300 -0.066 0.000 1.018 260 V CB 1.101 32.888 31.823 -0.060 0.000 0.841 260 V HN 0.020 nan 8.190 nan 0.000 0.418 261 S N 2.702 118.339 115.700 -0.104 0.000 2.578 261 S HA 0.772 5.242 4.470 0.000 0.000 0.301 261 S C -2.744 171.774 174.600 -0.136 0.000 1.091 261 S CA -1.498 56.641 58.200 -0.102 0.000 1.032 261 S CB 1.821 64.953 63.200 -0.114 0.000 1.064 261 S HN 0.453 nan 8.310 nan 0.000 0.508 262 P HA 0.221 nan 4.420 nan 0.000 0.276 262 P C -1.195 176.066 177.300 -0.066 0.000 1.244 262 P CA -0.341 62.737 63.100 -0.038 0.000 0.801 262 P CB 0.247 31.965 31.700 0.030 0.000 1.006 263 Y N 0.178 120.509 120.300 0.051 0.000 2.359 263 Y HA 0.237 4.787 4.550 -0.000 0.000 0.330 263 Y C 1.807 177.739 175.900 0.054 0.000 1.143 263 Y CA 0.925 59.066 58.100 0.068 0.000 1.318 263 Y CB 0.643 39.158 38.460 0.090 0.000 1.234 263 Y HN 0.383 nan 8.280 nan 0.000 0.522 264 T N -1.085 113.581 114.554 0.186 0.000 3.275 264 T HA 0.355 4.705 4.350 0.000 0.000 0.298 264 T C 0.511 175.272 174.700 0.101 0.000 0.988 264 T CA -0.152 62.017 62.100 0.116 0.000 0.936 264 T CB -0.503 68.406 68.868 0.068 0.000 1.159 264 T HN 0.732 nan 8.240 nan 0.000 0.519 265 G N 1.729 110.608 108.800 0.130 0.000 2.599 265 G HA2 0.489 4.449 3.960 0.000 0.000 0.264 265 G HA3 0.489 4.449 3.960 0.000 0.000 0.264 265 G C -0.072 174.866 174.900 0.064 0.000 1.200 265 G CA -0.810 44.340 45.100 0.083 0.000 0.896 265 G HN 0.759 nan 8.290 nan 0.000 0.536 266 N N -2.018 116.705 118.700 0.039 0.000 2.658 266 N HA 0.186 4.926 4.740 0.000 0.000 0.238 266 N C -0.294 175.228 175.510 0.020 0.000 1.495 266 N CA -0.404 52.665 53.050 0.031 0.000 0.883 266 N CB 0.782 39.284 38.487 0.026 0.000 1.463 266 N HN 0.275 nan 8.380 nan 0.000 0.531 267 S N -0.763 114.950 115.700 0.021 0.000 2.952 267 S HA 0.568 5.038 4.470 0.000 0.000 0.251 267 S C 1.109 175.723 174.600 0.024 0.000 1.021 267 S CA -0.159 58.049 58.200 0.013 0.000 1.067 267 S CB 0.684 63.885 63.200 0.002 0.000 1.002 267 S HN 0.888 nan 8.310 nan 0.000 0.574 268 G N 3.082 111.901 108.800 0.032 0.000 2.575 268 G HA2 -0.318 3.642 3.960 0.000 0.000 0.267 268 G HA3 -0.318 3.642 3.960 0.000 0.000 0.267 268 G C 0.177 175.112 174.900 0.058 0.000 1.264 268 G CA 0.430 45.553 45.100 0.038 0.000 0.935 268 G HN 0.312 nan 8.290 nan 0.000 0.568 269 D N 0.724 121.158 120.400 0.056 0.000 2.221 269 D HA -0.045 4.595 4.640 0.000 0.000 0.204 269 D C 1.752 178.120 176.300 0.112 0.000 0.982 269 D CA 1.944 55.991 54.000 0.078 0.000 0.857 269 D CB -0.197 40.634 40.800 0.053 0.000 0.934 269 D HN 0.810 nan 8.370 nan 0.000 0.475 270 T N -0.679 113.922 114.554 0.078 0.000 2.895 270 T HA 0.417 4.767 4.350 0.000 0.000 0.283 270 T C -2.620 172.071 174.700 -0.015 0.000 1.014 270 T CA -1.919 60.227 62.100 0.076 0.000 1.037 270 T CB 2.926 71.840 68.868 0.077 0.000 1.006 270 T HN -0.231 nan 8.240 nan 0.000 0.468 271 P HA 0.330 nan 4.420 nan 0.000 0.275 271 P C -0.643 176.593 177.300 -0.107 0.000 1.270 271 P CA -0.263 62.557 63.100 -0.465 0.000 0.791 271 P CB 0.289 31.241 31.700 -1.247 0.000 1.089 272 T N -1.280 113.222 114.554 -0.085 0.000 2.893 272 T HA 0.546 4.896 4.350 0.000 0.000 0.293 272 T C -0.136 174.563 174.700 -0.001 0.000 1.027 272 T CA -0.605 61.503 62.100 0.013 0.000 0.988 272 T CB 1.407 70.246 68.868 -0.050 0.000 1.043 272 T HN 0.370 nan 8.240 nan 0.000 0.461 273 M N 2.638 122.215 119.600 -0.039 0.000 2.233 273 M HA 0.414 4.894 4.480 0.000 0.000 0.355 273 M C -0.858 175.217 176.300 -0.374 0.000 1.191 273 M CA -0.445 54.710 55.300 -0.241 0.000 1.101 273 M CB 1.102 33.581 32.600 -0.201 0.000 1.592 273 M HN 0.461 nan 8.290 nan 0.000 0.461 274 Q N 3.331 122.829 119.800 -0.504 0.000 2.340 274 Q HA 0.429 4.769 4.340 0.000 0.000 0.268 274 Q C -1.966 173.615 176.000 -0.699 0.000 1.031 274 Q CA -0.280 55.182 55.803 -0.569 0.000 0.804 274 Q CB 2.094 30.520 28.738 -0.519 0.000 1.286 274 Q HN 0.872 nan 8.270 nan 0.000 0.448 275 c N 3.365 121.712 118.600 -0.421 0.000 2.316 275 c HA 0.453 5.023 4.570 0.000 0.000 0.324 275 c C -0.417 173.605 174.090 -0.114 0.000 1.226 275 c CA -0.942 55.251 56.329 -0.227 0.000 1.450 275 c CB 0.519 43.038 42.510 0.016 0.000 2.123 275 c HN 0.638 nan 8.230 nan 0.000 0.454 276 D N 2.993 123.340 120.400 -0.088 0.000 2.225 276 D HA 0.356 4.996 4.640 0.000 0.000 0.249 276 D C -0.041 176.277 176.300 0.031 0.000 1.052 276 D CA -0.221 53.781 54.000 0.003 0.000 0.909 276 D CB 0.991 41.830 40.800 0.065 0.000 1.186 276 D HN 0.274 nan 8.370 nan 0.000 0.431 277 M N 1.854 121.474 119.600 0.034 0.000 2.144 277 M HA 0.355 4.835 4.480 0.000 0.000 0.356 277 M C -0.337 175.968 176.300 0.008 0.000 1.217 277 M CA -0.400 54.920 55.300 0.033 0.000 1.087 277 M CB 0.421 33.030 32.600 0.015 0.000 1.609 277 M HN 0.229 nan 8.290 nan 0.000 0.467 278 L N 3.024 124.250 121.223 0.005 0.000 2.381 278 L HA 0.452 4.792 4.340 0.000 0.000 0.268 278 L C -0.379 176.489 176.870 -0.004 0.000 0.997 278 L CA -0.580 54.259 54.840 -0.002 0.000 0.818 278 L CB 2.320 44.375 42.059 -0.008 0.000 1.310 278 L HN 0.588 nan 8.230 nan 0.000 0.416 279 Q N 3.898 123.696 119.800 -0.002 0.000 2.348 279 Q HA 0.551 4.891 4.340 0.000 0.000 0.265 279 Q C -1.515 174.511 176.000 0.044 0.000 0.998 279 Q CA -0.857 54.953 55.803 0.013 0.000 0.831 279 Q CB 2.545 31.273 28.738 -0.017 0.000 1.251 279 Q HN 0.244 nan 8.270 nan 0.000 0.456 280 L N 2.265 123.538 121.223 0.082 0.000 2.365 280 L HA 0.434 4.774 4.340 0.000 0.000 0.273 280 L C -0.078 176.931 176.870 0.231 0.000 1.000 280 L CA -0.523 54.379 54.840 0.102 0.000 0.819 280 L CB 1.820 43.810 42.059 -0.116 0.000 1.284 280 L HN 0.422 nan 8.230 nan 0.000 0.418 281 K N 2.856 123.418 120.400 0.270 0.000 2.180 281 K HA 0.330 4.650 4.320 0.000 0.000 0.251 281 K C -2.250 174.579 176.600 0.381 0.000 1.014 281 K CA -1.327 55.122 56.287 0.270 0.000 0.913 281 K CB 0.362 32.980 32.500 0.197 0.000 1.008 281 K HN 0.335 nan 8.250 nan 0.000 0.490 282 P HA 0.180 nan 4.420 nan 0.000 0.271 282 P C -0.467 176.965 177.300 0.221 0.000 1.218 282 P CA -0.153 63.164 63.100 0.361 0.000 0.780 282 P CB 1.121 33.017 31.700 0.328 0.000 0.901 283 G N 1.258 110.166 108.800 0.180 0.000 2.333 283 G HA2 0.204 4.164 3.960 0.000 0.000 0.288 283 G HA3 0.204 4.164 3.960 0.000 0.000 0.288 283 G C -1.645 173.145 174.900 -0.183 0.000 1.286 283 G CA -0.916 44.138 45.100 -0.076 0.000 0.865 283 G HN 0.388 nan 8.290 nan 0.000 0.506 284 R N 0.394 120.662 120.500 -0.386 0.000 2.215 284 R HA 0.498 4.838 4.340 0.000 0.000 0.337 284 R C -1.168 174.763 176.300 -0.615 0.000 1.010 284 R CA -0.312 55.568 56.100 -0.365 0.000 0.871 284 R CB 0.839 30.970 30.300 -0.283 0.000 1.134 284 R HN 0.464 nan 8.270 nan 0.000 0.477 285 Y N 0.206 120.178 120.300 -0.546 0.000 2.534 285 Y HA 0.396 4.946 4.550 -0.000 0.000 0.329 285 Y C 0.746 176.390 175.900 -0.427 0.000 1.154 285 Y CA -0.569 57.169 58.100 -0.603 0.000 1.192 285 Y CB 1.888 39.746 38.460 -1.004 0.000 1.275 285 Y HN 0.488 nan 8.280 nan 0.000 0.491 286 S N 0.364 116.097 115.700 0.055 0.000 2.599 286 S HA 0.789 5.259 4.470 0.000 0.000 0.287 286 S C -1.137 173.635 174.600 0.288 0.000 1.105 286 S CA -0.929 57.430 58.200 0.266 0.000 0.899 286 S CB 1.764 65.219 63.200 0.426 0.000 1.100 286 S HN 0.764 nan 8.310 nan 0.000 0.482 287 V N 0.096 120.165 119.914 0.259 0.000 2.925 287 V HA 0.807 4.927 4.120 0.000 0.000 0.311 287 V C -1.399 174.814 176.094 0.198 0.000 1.104 287 V CA -0.736 61.713 62.300 0.248 0.000 0.954 287 V CB 2.061 34.015 31.823 0.219 0.000 1.022 287 V HN 0.951 nan 8.190 nan 0.000 0.427 288 R N 2.804 123.469 120.500 0.275 0.000 2.686 288 R HA 0.843 5.183 4.340 0.000 0.000 0.286 288 R C -0.876 175.548 176.300 0.207 0.000 0.969 288 R CA -0.003 56.264 56.100 0.278 0.000 0.898 288 R CB 2.190 32.759 30.300 0.448 0.000 1.183 288 R HN 1.204 nan 8.270 nan 0.000 0.456 289 S N -0.287 115.379 115.700 -0.056 0.000 2.588 289 S HA 0.372 4.842 4.470 0.000 0.000 0.269 289 S C -0.793 173.257 174.600 -0.918 0.000 1.157 289 S CA -0.884 56.905 58.200 -0.685 0.000 0.824 289 S CB 1.259 64.254 63.200 -0.341 0.000 1.126 289 S HN 0.480 nan 8.310 nan 0.000 0.464 290 S N 2.325 117.227 115.700 -1.330 0.000 2.568 290 S HA 0.262 4.732 4.470 0.000 0.000 0.282 290 S C -1.516 172.970 174.600 -0.190 0.000 1.338 290 S CA -0.516 57.325 58.200 -0.599 0.000 1.045 290 S CB -0.245 62.758 63.200 -0.329 0.000 0.873 290 S HN 0.722 nan 8.310 nan 0.000 0.516 291 P HA -0.281 nan 4.420 nan 0.000 0.214 291 P C 1.561 178.838 177.300 -0.038 0.000 1.172 291 P CA 1.438 64.521 63.100 -0.028 0.000 0.925 291 P CB -0.012 31.684 31.700 -0.006 0.000 0.793 292 R N -0.673 119.792 120.500 -0.059 0.000 2.133 292 R HA -0.140 4.200 4.340 0.000 0.000 0.245 292 R C 0.521 176.643 176.300 -0.296 0.000 1.137 292 R CA 1.506 57.462 56.100 -0.240 0.000 0.947 292 R CB -0.589 29.481 30.300 -0.383 0.000 0.865 292 R HN 0.152 nan 8.270 nan 0.000 0.437 293 F N -0.766 119.277 119.950 0.155 0.000 2.546 293 F HA 0.496 5.023 4.527 0.000 0.000 0.320 293 F C -0.361 175.523 175.800 0.139 0.000 1.076 293 F CA -0.971 57.147 58.000 0.197 0.000 0.928 293 F CB 1.911 41.146 39.000 0.392 0.000 1.189 293 F HN -0.117 nan 8.300 nan 0.000 0.465 294 L N 4.552 125.989 121.223 0.357 0.000 2.482 294 L HA 0.504 4.844 4.340 0.000 0.000 0.269 294 L C -1.852 175.142 176.870 0.207 0.000 0.967 294 L CA -0.540 54.417 54.840 0.196 0.000 0.851 294 L CB 1.677 43.788 42.059 0.087 0.000 1.242 294 L HN 0.631 nan 8.230 nan 0.000 0.404 295 L N 5.850 127.136 121.223 0.104 0.000 2.353 295 L HA 0.342 4.682 4.340 0.000 0.000 0.269 295 L C 0.057 176.970 176.870 0.071 0.000 1.085 295 L CA -0.280 54.586 54.840 0.043 0.000 0.938 295 L CB 1.225 43.218 42.059 -0.110 0.000 1.312 295 L HN 0.648 nan 8.230 nan 0.000 0.429 296 M N 6.413 126.102 119.600 0.148 0.000 2.188 296 M HA 0.340 4.820 4.480 0.000 0.000 0.354 296 M C -2.300 173.996 176.300 -0.006 0.000 1.342 296 M CA -1.641 53.706 55.300 0.077 0.000 1.117 296 M CB 0.568 33.226 32.600 0.096 0.000 1.670 296 M HN 0.036 nan 8.290 nan 0.000 0.466 297 P HA 0.124 nan 4.420 nan 0.000 0.276 297 P C -1.237 175.857 177.300 -0.344 0.000 1.235 297 P CA 0.238 63.136 63.100 -0.337 0.000 0.772 297 P CB 0.383 31.701 31.700 -0.637 0.000 0.871 298 E N 1.946 122.022 120.200 -0.208 0.000 3.067 298 E HA 0.255 4.605 4.350 0.000 0.000 0.188 298 E C 0.199 176.720 176.600 -0.132 0.000 0.964 298 E CA -0.178 56.143 56.400 -0.132 0.000 1.286 298 E CB 0.872 30.565 29.700 -0.012 0.000 1.051 298 E HN 0.387 nan 8.360 nan 0.000 0.465 299 R N 0.199 120.582 120.500 -0.195 0.000 2.741 299 R HA 0.460 4.800 4.340 0.000 0.000 0.276 299 R C -1.659 174.514 176.300 -0.210 0.000 1.028 299 R CA -0.307 55.673 56.100 -0.199 0.000 0.865 299 R CB 1.951 32.133 30.300 -0.197 0.000 1.268 299 R HN 0.171 nan 8.270 nan 0.000 0.475 300 S N -0.248 115.319 115.700 -0.223 0.000 2.656 300 S HA 0.396 4.866 4.470 0.000 0.000 0.265 300 S C -2.065 172.429 174.600 -0.176 0.000 1.110 300 S CA -0.893 57.250 58.200 -0.096 0.000 0.821 300 S CB 0.758 63.965 63.200 0.012 0.000 1.099 300 S HN 0.428 nan 8.310 nan 0.000 0.471 301 Y N 0.431 120.722 120.300 -0.016 0.000 2.360 301 Y HA 0.637 5.187 4.550 0.000 0.000 0.337 301 Y C 0.614 176.430 175.900 -0.141 0.000 1.039 301 Y CA -0.386 57.623 58.100 -0.152 0.000 1.109 301 Y CB 1.702 40.121 38.460 -0.068 0.000 1.201 301 Y HN 1.019 nan 8.280 nan 0.000 0.458 302 c N 5.555 123.974 118.600 -0.302 0.000 2.322 302 c HA 0.794 5.364 4.570 0.000 0.000 0.324 302 c C -1.305 172.500 174.090 -0.475 0.000 1.284 302 c CA -0.935 55.191 56.329 -0.339 0.000 1.606 302 c CB -1.472 40.827 42.510 -0.351 0.000 2.251 302 c HN 0.634 nan 8.230 nan 0.000 0.502 303 F N 4.228 124.110 119.950 -0.113 0.000 2.520 303 F HA 0.477 5.004 4.527 -0.000 0.000 0.322 303 F C 0.323 176.119 175.800 -0.006 0.000 1.103 303 F CA -0.570 57.419 58.000 -0.018 0.000 0.926 303 F CB 1.343 40.338 39.000 -0.008 0.000 1.154 303 F HN 0.744 nan 8.300 nan 0.000 0.453 304 D N 1.415 121.943 120.400 0.212 0.000 2.411 304 D HA 0.286 4.926 4.640 0.000 0.000 0.251 304 D C 0.230 176.638 176.300 0.180 0.000 1.201 304 D CA -0.408 53.688 54.000 0.161 0.000 0.996 304 D CB 0.781 41.676 40.800 0.157 0.000 1.101 304 D HN 0.305 nan 8.370 nan 0.000 0.504 305 M N -0.127 119.551 119.600 0.131 0.000 2.596 305 M HA 0.136 4.616 4.480 0.000 0.000 0.364 305 M C 1.161 177.524 176.300 0.104 0.000 1.158 305 M CA -0.397 54.973 55.300 0.116 0.000 0.940 305 M CB -0.093 32.554 32.600 0.078 0.000 1.388 305 M HN 0.477 nan 8.290 nan 0.000 0.522 306 K N 2.261 122.731 120.400 0.117 0.000 2.066 306 K HA -0.190 4.130 4.320 0.000 0.000 0.221 306 K C 0.727 177.371 176.600 0.074 0.000 1.056 306 K CA 1.917 58.259 56.287 0.091 0.000 0.950 306 K CB 0.187 32.752 32.500 0.107 0.000 0.726 306 K HN 0.667 nan 8.250 nan 0.000 0.456 307 E N -0.753 119.510 120.200 0.104 0.000 2.430 307 E HA 0.273 4.623 4.350 0.000 0.000 0.279 307 E C -1.329 175.330 176.600 0.099 0.000 1.003 307 E CA -0.907 55.541 56.400 0.080 0.000 0.801 307 E CB 1.570 31.297 29.700 0.045 0.000 1.313 307 E HN -0.177 nan 8.360 nan 0.000 0.459 308 K N 0.278 120.724 120.400 0.076 0.000 2.126 308 K HA 0.634 4.954 4.320 0.000 0.000 0.257 308 K C -0.080 176.560 176.600 0.066 0.000 1.007 308 K CA -0.102 56.231 56.287 0.077 0.000 0.928 308 K CB 1.370 33.915 32.500 0.075 0.000 1.013 308 K HN 0.683 nan 8.250 nan 0.000 0.473 309 G N 1.438 110.261 108.800 0.039 0.000 2.547 309 G HA2 0.362 4.322 3.960 0.000 0.000 0.291 309 G HA3 0.362 4.322 3.960 0.000 0.000 0.291 309 G C -3.181 171.588 174.900 -0.218 0.000 1.471 309 G CA -0.906 44.155 45.100 -0.065 0.000 0.798 309 G HN 0.234 nan 8.290 nan 0.000 0.504 310 P HA 0.582 nan 4.420 nan 0.000 0.276 310 P C -0.732 176.296 177.300 -0.452 0.000 1.252 310 P CA -0.605 61.936 63.100 -0.931 0.000 0.802 310 P CB 1.619 32.193 31.700 -1.878 0.000 1.035 311 V N 0.642 120.417 119.914 -0.232 0.000 2.612 311 V HA 0.352 4.472 4.120 0.000 0.000 0.301 311 V C -0.351 175.793 176.094 0.084 0.000 1.059 311 V CA -0.409 61.930 62.300 0.065 0.000 0.886 311 V CB 1.959 33.849 31.823 0.110 0.000 1.007 311 V HN 0.463 nan 8.190 nan 0.000 0.426 312 T N 3.859 118.556 114.554 0.237 0.000 2.824 312 T HA 0.779 5.129 4.350 0.000 0.000 0.280 312 T C -0.070 174.696 174.700 0.110 0.000 0.995 312 T CA -0.301 61.882 62.100 0.138 0.000 1.009 312 T CB 1.690 70.640 68.868 0.138 0.000 0.955 312 T HN 1.001 nan 8.240 nan 0.000 0.452 313 A N 2.952 125.768 122.820 -0.006 0.000 2.335 313 A HA 0.707 5.027 4.320 0.000 0.000 0.304 313 A C -0.450 177.158 177.584 0.041 0.000 1.118 313 A CA -0.653 51.381 52.037 -0.006 0.000 0.757 313 A CB 0.846 19.637 19.000 -0.347 0.000 1.188 313 A HN 0.677 nan 8.150 nan 0.000 0.460 314 V N 3.388 123.369 119.914 0.112 0.000 2.509 314 V HA 0.318 4.438 4.120 0.000 0.000 0.284 314 V C 0.662 176.811 176.094 0.092 0.000 1.047 314 V CA -0.570 61.724 62.300 -0.010 0.000 0.952 314 V CB 1.349 32.984 31.823 -0.313 0.000 0.988 314 V HN 1.033 nan 8.190 nan 0.000 0.469 315 Q N 2.749 122.579 119.800 0.050 0.000 2.337 315 Q HA 0.241 4.581 4.340 0.000 0.000 0.270 315 Q C -0.288 175.804 176.000 0.153 0.000 1.002 315 Q CA 0.133 55.997 55.803 0.101 0.000 0.888 315 Q CB 0.799 29.599 28.738 0.104 0.000 1.222 315 Q HN 0.595 nan 8.270 nan 0.000 0.400 316 S N 5.227 120.972 115.700 0.076 0.000 2.601 316 S HA 0.505 4.975 4.470 0.000 0.000 0.312 316 S C -0.379 174.042 174.600 -0.297 0.000 1.107 316 S CA -0.808 57.367 58.200 -0.042 0.000 1.129 316 S CB 0.132 63.287 63.200 -0.075 0.000 0.982 316 S HN 0.580 nan 8.310 nan 0.000 0.469 317 I N -0.306 120.040 120.570 -0.373 0.000 3.174 317 I HA 0.667 4.837 4.170 0.000 0.000 0.313 317 I C -0.990 174.771 176.117 -0.594 0.000 1.155 317 I CA -1.407 59.617 61.300 -0.460 0.000 0.977 317 I CB 1.332 39.197 38.000 -0.225 0.000 1.248 317 I HN 0.515 nan 8.210 nan 0.000 0.453 318 W N 0.898 122.005 121.300 -0.323 0.000 2.253 318 W HA 0.616 5.276 4.660 -0.000 0.000 0.348 318 W C 1.060 177.492 176.519 -0.146 0.000 1.229 318 W CA -0.442 56.653 57.345 -0.417 0.000 1.335 318 W CB 1.206 30.383 29.460 -0.472 0.000 1.165 318 W HN 0.735 nan 8.180 nan 0.000 0.631 319 G N 1.268 110.403 108.800 0.557 0.000 2.653 319 G HA2 0.198 4.158 3.960 0.000 0.000 0.265 319 G HA3 0.198 4.158 3.960 0.000 0.000 0.265 319 G C -0.711 174.443 174.900 0.424 0.000 1.237 319 G CA -0.652 44.837 45.100 0.648 0.000 0.946 319 G HN 0.314 nan 8.290 nan 0.000 0.522 320 K N -0.800 119.768 120.400 0.280 0.000 2.355 320 K HA 0.479 4.799 4.320 0.000 0.000 0.270 320 K C 1.088 177.782 176.600 0.157 0.000 1.003 320 K CA 1.279 57.672 56.287 0.177 0.000 0.957 320 K CB 0.704 33.275 32.500 0.118 0.000 0.939 320 K HN 1.101 nan 8.250 nan 0.000 0.482 321 G N 3.357 112.203 108.800 0.077 0.000 3.435 321 G HA2 -0.164 3.796 3.960 0.000 0.000 0.197 321 G HA3 -0.164 3.796 3.960 0.000 0.000 0.197 321 G C -0.802 174.040 174.900 -0.096 0.000 1.497 321 G CA -0.078 45.028 45.100 0.010 0.000 1.043 321 G HN 0.686 nan 8.290 nan 0.000 0.466 322 R N 1.400 121.748 120.500 -0.254 0.000 2.598 322 R HA 0.730 5.070 4.340 0.000 0.000 0.279 322 R C -0.550 175.674 176.300 -0.128 0.000 0.984 322 R CA -0.743 55.047 56.100 -0.516 0.000 0.999 322 R CB 1.869 31.197 30.300 -1.620 0.000 1.114 322 R HN 0.307 nan 8.270 nan 0.000 0.493 323 E N 1.510 121.718 120.200 0.014 0.000 2.290 323 E HA 0.117 4.467 4.350 0.000 0.000 0.277 323 E C -0.722 176.006 176.600 0.213 0.000 1.035 323 E CA -0.086 56.392 56.400 0.130 0.000 0.873 323 E CB 0.915 30.698 29.700 0.139 0.000 1.029 323 E HN 0.595 nan 8.360 nan 0.000 0.419 324 S N 3.057 118.831 115.700 0.124 0.000 2.748 324 S HA 0.487 4.957 4.470 0.000 0.000 0.299 324 S C -0.791 173.728 174.600 -0.135 0.000 1.119 324 S CA -0.907 57.285 58.200 -0.013 0.000 0.997 324 S CB 1.143 64.260 63.200 -0.138 0.000 1.223 324 S HN 0.707 nan 8.310 nan 0.000 0.541 325 D N -1.862 118.324 120.400 -0.357 0.000 2.602 325 D HA 0.361 5.001 4.640 0.000 0.000 0.236 325 D C -1.576 174.326 176.300 -0.664 0.000 1.209 325 D CA -0.707 53.077 54.000 -0.362 0.000 0.831 325 D CB 0.243 40.973 40.800 -0.117 0.000 1.478 325 D HN 0.443 nan 8.370 nan 0.000 0.438 326 Y N 0.263 120.573 120.300 0.016 0.000 2.681 326 Y HA 0.507 5.057 4.550 0.000 0.000 0.267 326 Y C 1.955 177.867 175.900 0.020 0.000 1.166 326 Y CA -0.210 57.901 58.100 0.019 0.000 1.209 326 Y CB 0.332 38.804 38.460 0.021 0.000 1.161 326 Y HN 0.640 nan 8.280 nan 0.000 0.534 327 A N 0.180 123.034 122.820 0.057 0.000 1.884 327 A HA -0.230 4.090 4.320 0.000 0.000 0.219 327 A C 2.224 179.853 177.584 0.074 0.000 1.197 327 A CA 2.725 54.788 52.037 0.043 0.000 0.637 327 A CB -1.111 17.881 19.000 -0.013 0.000 0.827 327 A HN 0.257 nan 8.150 nan 0.000 0.450 328 V N 0.891 120.852 119.914 0.079 0.000 2.220 328 V HA -0.377 3.744 4.120 0.000 0.000 0.250 328 V C 2.103 178.294 176.094 0.162 0.000 1.056 328 V CA 2.627 65.022 62.300 0.157 0.000 1.016 328 V CB -1.662 30.247 31.823 0.144 0.000 0.639 328 V HN 0.613 nan 8.190 nan 0.000 0.446 329 D N -0.093 120.395 120.400 0.148 0.000 2.177 329 D HA -0.290 4.350 4.640 0.000 0.000 0.189 329 D C 2.176 178.541 176.300 0.110 0.000 1.002 329 D CA 2.072 56.156 54.000 0.139 0.000 0.845 329 D CB -0.451 40.476 40.800 0.212 0.000 0.960 329 D HN 0.570 nan 8.370 nan 0.000 0.447 330 Q N 0.077 119.947 119.800 0.117 0.000 2.029 330 Q HA -0.253 4.087 4.340 0.000 0.000 0.209 330 Q C 2.130 178.174 176.000 0.073 0.000 0.999 330 Q CA 2.265 58.116 55.803 0.080 0.000 0.857 330 Q CB -0.348 28.434 28.738 0.073 0.000 0.926 330 Q HN 0.332 nan 8.270 nan 0.000 0.415 331 A N -0.192 122.685 122.820 0.094 0.000 1.865 331 A HA -0.279 4.041 4.320 0.000 0.000 0.217 331 A C 2.440 180.115 177.584 0.152 0.000 1.191 331 A CA 1.626 53.731 52.037 0.113 0.000 0.623 331 A CB -1.545 17.526 19.000 0.119 0.000 0.826 331 A HN 0.693 nan 8.150 nan 0.000 0.444 332 c N -0.379 118.312 118.600 0.152 0.000 2.388 332 c HA -0.155 4.415 4.570 0.000 0.000 0.277 332 c C 2.623 176.722 174.090 0.015 0.000 1.210 332 c CA 1.386 57.720 56.329 0.009 0.000 1.743 332 c CB -1.650 40.806 42.510 -0.090 0.000 2.047 332 c HN 0.609 nan 8.230 nan 0.000 0.458 333 L N 1.378 122.615 121.223 0.023 0.000 2.447 333 L HA -0.080 4.260 4.340 0.000 0.000 0.225 333 L C 1.996 178.875 176.870 0.015 0.000 1.148 333 L CA 1.674 56.522 54.840 0.013 0.000 0.808 333 L CB -0.587 41.481 42.059 0.015 0.000 0.928 333 L HN 0.572 nan 8.230 nan 0.000 0.448 334 S N -2.496 113.219 115.700 0.026 0.000 2.574 334 S HA 0.139 4.609 4.470 0.000 0.000 0.242 334 S C 0.527 175.137 174.600 0.016 0.000 0.982 334 S CA -0.223 57.987 58.200 0.017 0.000 0.977 334 S CB -0.018 63.192 63.200 0.017 0.000 0.814 334 S HN 0.356 nan 8.310 nan 0.000 0.464 335 T N 0.974 115.541 114.554 0.021 0.000 2.971 335 T HA 0.545 4.895 4.350 0.000 0.000 0.304 335 T C -3.496 171.214 174.700 0.016 0.000 1.038 335 T CA -1.827 60.284 62.100 0.019 0.000 1.007 335 T CB 1.898 70.789 68.868 0.038 0.000 1.055 335 T HN -0.014 nan 8.240 nan 0.000 0.451 336 P HA 0.420 nan 4.420 nan 0.000 0.271 336 P C 1.001 178.328 177.300 0.046 0.000 1.220 336 P CA 0.875 63.986 63.100 0.018 0.000 0.768 336 P CB 0.804 32.510 31.700 0.011 0.000 0.848 337 G N 1.799 110.645 108.800 0.077 0.000 2.284 337 G HA2 -0.220 3.740 3.960 0.000 0.000 0.216 337 G HA3 -0.220 3.740 3.960 0.000 0.000 0.216 337 G C 0.173 175.152 174.900 0.132 0.000 1.009 337 G CA -0.016 45.183 45.100 0.164 0.000 0.625 337 G HN 0.924 nan 8.290 nan 0.000 0.501 338 c N 0.560 119.184 118.600 0.041 0.000 2.366 338 c HA 0.928 5.498 4.570 0.000 0.000 0.345 338 c C 0.317 174.402 174.090 -0.008 0.000 1.209 338 c CA -1.048 55.267 56.329 -0.022 0.000 2.050 338 c CB 0.787 43.182 42.510 -0.192 0.000 2.359 338 c HN 0.428 nan 8.230 nan 0.000 0.527 339 M N 3.502 123.102 119.600 0.001 0.000 2.227 339 M HA 0.460 4.940 4.480 0.000 0.000 0.335 339 M C -0.532 175.758 176.300 -0.015 0.000 1.053 339 M CA -0.430 54.879 55.300 0.015 0.000 0.973 339 M CB 1.583 34.222 32.600 0.064 0.000 1.623 339 M HN 0.739 nan 8.290 nan 0.000 0.434 340 L N 4.576 125.789 121.223 -0.016 0.000 2.312 340 L HA 0.610 4.950 4.340 0.000 0.000 0.281 340 L C -1.276 175.598 176.870 0.006 0.000 1.070 340 L CA -0.111 54.721 54.840 -0.013 0.000 0.805 340 L CB 0.661 42.719 42.059 -0.001 0.000 1.174 340 L HN 0.569 nan 8.230 nan 0.000 0.434 341 I N 4.758 125.330 120.570 0.004 0.000 2.362 341 I HA 0.436 4.606 4.170 0.000 0.000 0.289 341 I C -0.369 175.754 176.117 0.010 0.000 0.994 341 I CA 0.021 61.322 61.300 0.001 0.000 1.158 341 I CB 1.563 39.544 38.000 -0.032 0.000 1.315 341 I HN 0.692 nan 8.210 nan 0.000 0.451 342 Q N 5.705 125.521 119.800 0.027 0.000 2.413 342 Q HA 0.639 4.979 4.340 0.000 0.000 0.276 342 Q C -1.204 174.827 176.000 0.051 0.000 1.099 342 Q CA -1.272 54.562 55.803 0.052 0.000 0.814 342 Q CB 2.463 31.243 28.738 0.069 0.000 1.379 342 Q HN 0.336 nan 8.270 nan 0.000 0.436 343 K N 1.088 121.535 120.400 0.078 0.000 2.144 343 K HA 0.184 4.504 4.320 0.000 0.000 0.270 343 K C 0.427 177.069 176.600 0.071 0.000 1.005 343 K CA -0.565 55.768 56.287 0.077 0.000 0.932 343 K CB 1.198 33.767 32.500 0.116 0.000 1.021 343 K HN 0.565 nan 8.250 nan 0.000 0.462 344 Q N 1.449 121.280 119.800 0.051 0.000 2.226 344 Q HA 0.042 4.382 4.340 0.000 0.000 0.199 344 Q C 0.112 176.141 176.000 0.049 0.000 0.945 344 Q CA 1.224 57.051 55.803 0.040 0.000 0.861 344 Q CB 0.136 28.889 28.738 0.024 0.000 0.953 344 Q HN 0.467 nan 8.270 nan 0.000 0.490 345 K N 1.805 122.234 120.400 0.049 0.000 2.090 345 K HA 0.331 4.651 4.320 0.000 0.000 0.249 345 K C -2.223 174.427 176.600 0.084 0.000 0.995 345 K CA -1.806 54.512 56.287 0.052 0.000 0.914 345 K CB 0.236 32.754 32.500 0.030 0.000 1.057 345 K HN -0.037 nan 8.250 nan 0.000 0.462 346 P HA -0.042 nan 4.420 nan 0.000 0.286 346 P C -1.107 176.293 177.300 0.167 0.000 1.293 346 P CA -0.160 63.028 63.100 0.145 0.000 0.770 346 P CB 0.351 32.129 31.700 0.130 0.000 1.206 347 Y N 0.670 121.031 120.300 0.101 0.000 2.313 347 Y HA 0.423 4.973 4.550 0.000 0.000 0.332 347 Y C 0.296 176.262 175.900 0.110 0.000 1.071 347 Y CA -0.093 58.073 58.100 0.110 0.000 1.169 347 Y CB 0.365 38.909 38.460 0.141 0.000 1.192 347 Y HN 0.095 nan 8.280 nan 0.000 0.487 348 I N 4.119 124.623 120.570 -0.109 0.000 2.560 348 I HA 0.482 4.652 4.170 0.000 0.000 0.283 348 I C -0.123 175.915 176.117 -0.130 0.000 1.115 348 I CA -0.600 60.684 61.300 -0.026 0.000 1.066 348 I CB 1.085 39.072 38.000 -0.021 0.000 1.221 348 I HN 0.729 nan 8.210 nan 0.000 0.450 349 G N 3.545 112.341 108.800 -0.006 0.000 2.476 349 G HA2 0.332 4.292 3.960 0.000 0.000 0.286 349 G HA3 0.332 4.292 3.960 0.000 0.000 0.286 349 G C 0.448 175.358 174.900 0.017 0.000 1.177 349 G CA -0.224 44.883 45.100 0.012 0.000 0.870 349 G HN 0.896 nan 8.290 nan 0.000 0.528 350 E N 0.992 121.198 120.200 0.010 0.000 2.021 350 E HA 0.004 4.354 4.350 0.000 0.000 0.189 350 E C 2.512 179.122 176.600 0.015 0.000 0.980 350 E CA 1.053 57.452 56.400 -0.001 0.000 0.803 350 E CB -0.215 29.473 29.700 -0.021 0.000 0.766 350 E HN 0.450 nan 8.360 nan 0.000 0.449 351 A N 0.992 123.836 122.820 0.041 0.000 1.873 351 A HA -0.159 4.161 4.320 0.000 0.000 0.218 351 A C 0.787 178.383 177.584 0.020 0.000 1.193 351 A CA 2.185 54.238 52.037 0.026 0.000 0.629 351 A CB -0.651 18.371 19.000 0.038 0.000 0.826 351 A HN 0.705 nan 8.150 nan 0.000 0.447 352 D N -5.375 115.063 120.400 0.063 0.000 2.768 352 D HA 0.289 4.929 4.640 0.000 0.000 0.327 352 D C -0.452 175.882 176.300 0.058 0.000 1.302 352 D CA -0.273 53.745 54.000 0.030 0.000 0.897 352 D CB -0.095 40.705 40.800 -0.000 0.000 1.420 352 D HN -0.153 nan 8.370 nan 0.000 0.494 353 D N -1.167 119.193 120.400 -0.068 0.000 2.271 353 D HA -0.136 4.504 4.640 0.000 0.000 0.207 353 D C 0.530 176.864 176.300 0.056 0.000 0.983 353 D CA 1.436 55.361 54.000 -0.124 0.000 0.878 353 D CB -0.163 40.424 40.800 -0.356 0.000 0.920 353 D HN 0.493 nan 8.370 nan 0.000 0.479 354 H N -2.071 117.250 119.070 0.418 0.000 2.674 354 H HA 0.204 4.760 4.556 0.000 0.000 0.274 354 H C -0.406 175.157 175.328 0.391 0.000 1.121 354 H CA -0.316 56.030 56.048 0.497 0.000 1.132 354 H CB 0.465 30.515 29.762 0.481 0.000 1.606 354 H HN 0.034 nan 8.280 nan 0.000 0.558 355 H N -0.398 118.965 119.070 0.488 0.000 2.782 355 H HA 0.443 4.999 4.556 -0.000 0.000 0.347 355 H C 0.337 175.781 175.328 0.194 0.000 1.038 355 H CA -0.644 55.628 56.048 0.373 0.000 1.255 355 H CB 1.923 31.811 29.762 0.210 0.000 1.623 355 H HN 0.361 nan 8.280 nan 0.000 0.525 356 G N 2.667 111.598 108.800 0.217 0.000 2.520 356 G HA2 -0.211 3.749 3.960 0.000 0.000 0.264 356 G HA3 -0.211 3.749 3.960 0.000 0.000 0.264 356 G C -0.578 174.243 174.900 -0.133 0.000 1.140 356 G CA -0.148 44.975 45.100 0.038 0.000 1.012 356 G HN 0.800 nan 8.290 nan 0.000 0.511 357 D N -0.337 119.853 120.400 -0.350 0.000 2.256 357 D HA 0.437 5.077 4.640 0.000 0.000 0.250 357 D C 1.393 177.563 176.300 -0.218 0.000 1.093 357 D CA -0.192 53.516 54.000 -0.488 0.000 0.882 357 D CB 0.877 41.026 40.800 -1.085 0.000 1.185 357 D HN 0.251 nan 8.370 nan 0.000 0.437 358 Q N 2.835 122.544 119.800 -0.151 0.000 1.985 358 Q HA -0.294 4.046 4.340 0.000 0.000 0.207 358 Q C 1.518 177.484 176.000 -0.055 0.000 0.996 358 Q CA 1.994 57.750 55.803 -0.079 0.000 0.851 358 Q CB -0.069 28.634 28.738 -0.060 0.000 0.921 358 Q HN 0.810 nan 8.270 nan 0.000 0.418 359 E N -0.207 119.961 120.200 -0.054 0.000 2.055 359 E HA -0.318 4.032 4.350 0.000 0.000 0.209 359 E C 2.008 178.601 176.600 -0.011 0.000 1.036 359 E CA 2.096 58.483 56.400 -0.021 0.000 0.849 359 E CB -0.286 29.409 29.700 -0.009 0.000 0.767 359 E HN 0.348 nan 8.360 nan 0.000 0.461 360 M N 1.033 120.624 119.600 -0.014 0.000 2.108 360 M HA -0.232 4.248 4.480 0.000 0.000 0.257 360 M C 1.986 178.282 176.300 -0.007 0.000 1.071 360 M CA 1.806 57.106 55.300 0.001 0.000 1.093 360 M CB -0.243 32.401 32.600 0.073 0.000 1.345 360 M HN 0.093 nan 8.290 nan 0.000 0.403 361 R N 0.224 120.722 120.500 -0.004 0.000 2.070 361 R HA -0.166 4.174 4.340 0.000 0.000 0.233 361 R C 1.915 178.229 176.300 0.023 0.000 1.137 361 R CA 1.913 58.016 56.100 0.006 0.000 0.945 361 R CB -1.022 29.273 30.300 -0.008 0.000 0.845 361 R HN 0.695 nan 8.270 nan 0.000 0.430 362 E N 0.886 121.102 120.200 0.027 0.000 2.478 362 E HA -0.084 4.266 4.350 0.000 0.000 0.198 362 E C 1.879 178.525 176.600 0.076 0.000 1.046 362 E CA 0.511 56.945 56.400 0.055 0.000 0.870 362 E CB -0.099 29.626 29.700 0.041 0.000 0.818 362 E HN 0.349 nan 8.360 nan 0.000 0.527 363 L N 0.294 121.546 121.223 0.048 0.000 2.130 363 L HA 0.023 4.363 4.340 0.000 0.000 0.200 363 L C 2.043 178.944 176.870 0.053 0.000 1.075 363 L CA 0.598 55.471 54.840 0.054 0.000 0.768 363 L CB 0.029 42.094 42.059 0.010 0.000 0.933 363 L HN 0.164 nan 8.230 nan 0.000 0.451 364 L N -0.578 120.646 121.223 0.002 0.000 2.627 364 L HA 0.046 4.386 4.340 0.000 0.000 0.232 364 L C 2.178 179.046 176.870 -0.003 0.000 1.150 364 L CA -0.083 54.740 54.840 -0.028 0.000 0.917 364 L CB -0.368 41.659 42.059 -0.053 0.000 1.104 364 L HN 0.202 nan 8.230 nan 0.000 0.445 365 S N -0.185 115.551 115.700 0.060 0.000 2.406 365 S HA -0.086 4.384 4.470 0.000 0.000 0.228 365 S C 2.188 176.839 174.600 0.084 0.000 1.020 365 S CA 0.796 59.050 58.200 0.090 0.000 0.965 365 S CB -0.693 62.609 63.200 0.171 0.000 0.798 365 S HN 0.485 nan 8.310 nan 0.000 0.488 366 G N 2.437 111.293 108.800 0.093 0.000 2.485 366 G HA2 -0.113 3.847 3.960 0.000 0.000 0.221 366 G HA3 -0.113 3.847 3.960 0.000 0.000 0.221 366 G C 1.229 175.887 174.900 -0.404 0.000 1.115 366 G CA 0.694 45.688 45.100 -0.177 0.000 0.751 366 G HN 0.521 nan 8.290 nan 0.000 0.567 367 L N 0.391 121.408 121.223 -0.344 0.000 2.551 367 L HA -0.059 4.281 4.340 0.000 0.000 0.230 367 L C 1.676 178.379 176.870 -0.278 0.000 1.163 367 L CA 0.662 55.233 54.840 -0.447 0.000 0.826 367 L CB -0.175 41.675 42.059 -0.347 0.000 0.943 367 L HN 0.122 nan 8.230 nan 0.000 0.452 368 D N -1.763 118.470 120.400 -0.279 0.000 2.366 368 D HA 0.045 4.685 4.640 0.000 0.000 0.205 368 D C 0.265 176.271 176.300 -0.489 0.000 1.022 368 D CA 0.549 54.329 54.000 -0.366 0.000 0.868 368 D CB 0.377 40.864 40.800 -0.522 0.000 0.953 368 D HN 0.150 nan 8.370 nan 0.000 0.514 369 Y N 0.693 120.916 120.300 -0.129 0.000 2.631 369 Y HA 0.405 4.955 4.550 0.000 0.000 0.328 369 Y C 0.554 176.348 175.900 -0.176 0.000 1.118 369 Y CA -1.013 57.031 58.100 -0.094 0.000 1.206 369 Y CB 1.007 39.463 38.460 -0.007 0.000 1.337 369 Y HN -0.378 nan 8.280 nan 0.000 0.515 370 E N 0.911 121.178 120.200 0.112 0.000 2.109 370 E HA 0.599 4.949 4.350 0.000 0.000 0.278 370 E C -0.945 175.696 176.600 0.069 0.000 0.954 370 E CA -0.677 55.744 56.400 0.034 0.000 0.779 370 E CB 1.225 30.968 29.700 0.072 0.000 1.093 370 E HN 0.673 nan 8.360 nan 0.000 0.401 371 A N 3.310 126.134 122.820 0.007 0.000 2.271 371 A HA 0.331 4.651 4.320 0.000 0.000 0.288 371 A C 0.914 178.586 177.584 0.147 0.000 1.094 371 A CA -0.370 51.768 52.037 0.169 0.000 0.828 371 A CB 0.853 19.963 19.000 0.184 0.000 1.091 371 A HN 0.677 nan 8.150 nan 0.000 0.493 372 R N -1.026 119.581 120.500 0.178 0.000 2.210 372 R HA 0.103 4.443 4.340 0.000 0.000 0.203 372 R C 0.138 176.502 176.300 0.107 0.000 1.010 372 R CA 1.222 57.389 56.100 0.112 0.000 1.008 372 R CB -0.125 30.226 30.300 0.085 0.000 0.923 372 R HN 0.861 nan 8.270 nan 0.000 0.469 373 C N -0.220 119.169 119.300 0.149 0.000 3.241 373 C HA 0.603 5.063 4.460 0.000 0.000 0.348 373 C C -1.303 173.805 174.990 0.198 0.000 1.180 373 C CA -1.177 57.925 59.018 0.140 0.000 1.273 373 C CB 1.029 28.822 27.740 0.089 0.000 1.620 373 C HN 0.310 nan 8.230 nan 0.000 0.510 374 I N 2.672 123.354 120.570 0.186 0.000 2.582 374 I HA 0.897 5.067 4.170 0.000 0.000 0.292 374 I C -0.300 175.920 176.117 0.173 0.000 1.066 374 I CA -0.163 61.262 61.300 0.208 0.000 1.053 374 I CB 2.036 40.138 38.000 0.171 0.000 1.241 374 I HN 1.003 nan 8.210 nan 0.000 0.421 375 S N 3.030 118.808 115.700 0.130 0.000 2.685 375 S HA 0.359 4.829 4.470 0.000 0.000 0.282 375 S C 0.253 174.877 174.600 0.040 0.000 1.159 375 S CA -0.542 57.686 58.200 0.047 0.000 0.833 375 S CB 1.902 65.090 63.200 -0.019 0.000 1.151 375 S HN 0.747 nan 8.310 nan 0.000 0.485 376 Q N 0.591 120.381 119.800 -0.017 0.000 2.488 376 Q HA 0.263 4.603 4.340 0.000 0.000 0.211 376 Q C 1.335 177.315 176.000 -0.033 0.000 0.967 376 Q CA 1.352 57.144 55.803 -0.019 0.000 0.926 376 Q CB -0.437 28.271 28.738 -0.049 0.000 0.992 376 Q HN 0.634 nan 8.270 nan 0.000 0.506 377 S N -1.021 114.650 115.700 -0.049 0.000 2.540 377 S HA 0.523 4.993 4.470 0.000 0.000 0.218 377 S C 0.106 174.698 174.600 -0.014 0.000 0.977 377 S CA 0.389 58.556 58.200 -0.056 0.000 0.918 377 S CB 0.259 63.393 63.200 -0.109 0.000 0.806 377 S HN 0.671 nan 8.310 nan 0.000 0.496 378 G N 0.969 109.793 108.800 0.039 0.000 2.343 378 G HA2 0.042 4.002 3.960 0.000 0.000 0.465 378 G HA3 0.042 4.002 3.960 0.000 0.000 0.465 378 G C -1.348 173.656 174.900 0.173 0.000 1.282 378 G CA -0.475 44.678 45.100 0.089 0.000 0.996 378 G HN 0.352 nan 8.290 nan 0.000 0.521 379 W N -0.833 120.462 121.300 -0.007 0.000 2.850 379 W HA 0.856 5.516 4.660 0.000 0.000 0.349 379 W C -0.965 175.551 176.519 -0.004 0.000 1.133 379 W CA -0.931 56.415 57.345 0.001 0.000 1.117 379 W CB 1.243 30.708 29.460 0.008 0.000 1.442 379 W HN 1.367 nan 8.180 nan 0.000 0.575 380 V N 2.726 122.755 119.914 0.192 0.000 2.777 380 V HA 0.357 4.477 4.120 0.000 0.000 0.306 380 V C -0.350 175.851 176.094 0.179 0.000 1.112 380 V CA -0.596 61.674 62.300 -0.051 0.000 0.917 380 V CB 1.922 33.721 31.823 -0.039 0.000 1.018 380 V HN 0.770 nan 8.190 nan 0.000 0.426 381 N N 3.295 122.046 118.700 0.085 0.000 2.184 381 N HA 0.192 4.932 4.740 0.000 0.000 0.206 381 N C 0.246 175.799 175.510 0.073 0.000 1.151 381 N CA -0.200 52.973 53.050 0.205 0.000 0.878 381 N CB 0.561 39.268 38.487 0.367 0.000 1.014 381 N HN 0.780 nan 8.380 nan 0.000 0.512 382 E N -0.041 120.162 120.200 0.004 0.000 2.816 382 E HA 0.109 4.459 4.350 0.000 0.000 0.260 382 E C 0.459 177.069 176.600 0.016 0.000 1.414 382 E CA 0.337 56.736 56.400 -0.001 0.000 1.074 382 E CB 0.692 30.377 29.700 -0.025 0.000 1.123 382 E HN 0.108 nan 8.360 nan 0.000 0.664 383 T N -1.342 113.224 114.554 0.020 0.000 2.975 383 T HA 0.077 4.427 4.350 0.000 0.000 0.261 383 T C 0.491 175.183 174.700 -0.012 0.000 0.984 383 T CA 0.251 62.360 62.100 0.015 0.000 0.911 383 T CB 0.060 68.949 68.868 0.036 0.000 1.127 383 T HN 0.335 nan 8.240 nan 0.000 0.514 384 S N 2.649 118.357 115.700 0.013 0.000 2.566 384 S HA 0.210 4.680 4.470 0.000 0.000 0.280 384 S C -1.435 173.067 174.600 -0.162 0.000 1.343 384 S CA -0.708 57.476 58.200 -0.025 0.000 1.036 384 S CB 0.956 64.223 63.200 0.111 0.000 0.866 384 S HN 0.272 nan 8.310 nan 0.000 0.526 385 P HA 0.297 nan 4.420 nan 0.000 0.261 385 P C -0.771 176.099 177.300 -0.716 0.000 1.352 385 P CA 0.029 62.787 63.100 -0.571 0.000 0.891 385 P CB -0.328 30.872 31.700 -0.833 0.000 1.383 386 F N -0.827 119.052 119.950 -0.118 0.000 2.613 386 F HA 0.610 5.137 4.527 0.000 0.000 0.314 386 F C 0.491 176.278 175.800 -0.022 0.000 1.075 386 F CA -0.563 57.405 58.000 -0.053 0.000 0.945 386 F CB 2.199 41.184 39.000 -0.026 0.000 1.310 386 F HN -0.365 nan 8.300 nan 0.000 0.467 387 T N -0.500 114.181 114.554 0.212 0.000 2.868 387 T HA 0.369 4.719 4.350 0.000 0.000 0.306 387 T C 0.230 174.993 174.700 0.105 0.000 1.224 387 T CA -0.582 61.586 62.100 0.113 0.000 1.012 387 T CB 1.510 70.415 68.868 0.062 0.000 1.221 387 T HN 0.555 nan 8.240 nan 0.000 0.499 388 E N 1.757 121.995 120.200 0.064 0.000 2.047 388 E HA 0.132 4.482 4.350 0.000 0.000 0.191 388 E C 0.644 177.278 176.600 0.056 0.000 0.987 388 E CA 1.130 57.558 56.400 0.047 0.000 0.799 388 E CB 0.039 29.754 29.700 0.024 0.000 0.752 388 E HN 0.571 nan 8.360 nan 0.000 0.449 389 K N -0.088 120.346 120.400 0.058 0.000 2.259 389 K HA 0.153 4.473 4.320 0.000 0.000 0.249 389 K C -1.124 175.549 176.600 0.122 0.000 0.942 389 K CA -1.106 55.228 56.287 0.079 0.000 0.816 389 K CB 0.908 33.435 32.500 0.046 0.000 1.155 389 K HN -0.016 nan 8.250 nan 0.000 0.428 390 Y N 4.696 124.997 120.300 0.002 0.000 2.745 390 Y HA 0.016 4.566 4.550 0.000 0.000 0.335 390 Y C -0.457 175.437 175.900 -0.010 0.000 1.212 390 Y CA 0.081 58.179 58.100 -0.004 0.000 1.535 390 Y CB -0.071 38.385 38.460 -0.006 0.000 1.220 390 Y HN 0.410 nan 8.280 nan 0.000 0.531 391 L N 7.333 128.506 121.223 -0.084 0.000 2.485 391 L HA 0.033 4.373 4.340 0.000 0.000 0.275 391 L C 0.169 176.673 176.870 -0.611 0.000 1.207 391 L CA -0.125 54.567 54.840 -0.246 0.000 0.855 391 L CB 0.299 42.305 42.059 -0.089 0.000 1.114 391 L HN 0.567 nan 8.230 nan 0.000 0.485 392 L N 5.526 126.497 121.223 -0.420 0.000 2.319 392 L HA 0.134 4.474 4.340 0.000 0.000 0.280 392 L C -1.132 175.572 176.870 -0.277 0.000 1.099 392 L CA -1.474 53.113 54.840 -0.422 0.000 0.828 392 L CB 0.828 42.737 42.059 -0.249 0.000 1.150 392 L HN 0.450 nan 8.230 nan 0.000 0.442 393 P HA -0.261 nan 4.420 nan 0.000 0.228 393 P C -2.017 175.182 177.300 -0.169 0.000 0.798 393 P CA 1.637 64.646 63.100 -0.150 0.000 1.070 393 P CB -1.569 30.075 31.700 -0.093 0.000 0.714 394 P HA 0.085 nan 4.420 nan 0.000 0.269 394 P C -0.427 176.750 177.300 -0.206 0.000 1.263 394 P CA 0.794 63.790 63.100 -0.172 0.000 0.813 394 P CB -0.433 31.254 31.700 -0.021 0.000 0.868 395 K N 2.423 122.531 120.400 -0.487 0.000 2.523 395 K HA 0.723 5.043 4.320 0.000 0.000 0.257 395 K C -1.437 174.787 176.600 -0.627 0.000 0.932 395 K CA -0.817 55.279 56.287 -0.318 0.000 0.812 395 K CB 1.549 33.952 32.500 -0.162 0.000 1.326 395 K HN 0.013 nan 8.250 nan 0.000 0.433 396 F N 0.537 120.471 119.950 -0.026 0.000 2.588 396 F HA 0.771 5.298 4.527 -0.000 0.000 0.310 396 F C 0.751 176.548 175.800 -0.005 0.000 1.082 396 F CA 0.214 58.200 58.000 -0.025 0.000 0.929 396 F CB 2.486 41.455 39.000 -0.052 0.000 1.254 396 F HN 0.985 nan 8.300 nan 0.000 0.455 397 G N 1.790 110.688 108.800 0.164 0.000 2.428 397 G HA2 -0.095 3.865 3.960 0.000 0.000 0.202 397 G HA3 -0.095 3.865 3.960 0.000 0.000 0.202 397 G C -0.981 173.947 174.900 0.048 0.000 1.247 397 G CA -1.231 43.931 45.100 0.102 0.000 1.020 397 G HN 0.647 nan 8.290 nan 0.000 0.529 398 R N 0.277 120.798 120.500 0.034 0.000 3.956 398 R HA 0.481 4.821 4.340 0.000 0.000 0.237 398 R C 0.125 176.415 176.300 -0.016 0.000 1.552 398 R CA -0.073 56.026 56.100 -0.002 0.000 1.529 398 R CB -0.588 29.707 30.300 -0.008 0.000 1.376 398 R HN 0.636 nan 8.270 nan 0.000 0.733 399 C N 3.374 122.665 119.300 -0.016 0.000 2.632 399 C HA 0.243 4.703 4.460 0.000 0.000 0.415 399 C C -1.280 173.673 174.990 -0.061 0.000 1.332 399 C CA -1.443 57.562 59.018 -0.021 0.000 1.874 399 C CB -0.078 27.655 27.740 -0.011 0.000 2.596 399 C HN 0.534 nan 8.230 nan 0.000 0.590 400 P HA 0.335 nan 4.420 nan 0.000 0.272 400 P C -1.081 176.166 177.300 -0.089 0.000 1.240 400 P CA -0.110 62.913 63.100 -0.128 0.000 0.791 400 P CB 0.546 32.198 31.700 -0.081 0.000 0.978 401 L N 0.509 121.638 121.223 -0.157 0.000 2.334 401 L HA 0.606 4.946 4.340 0.000 0.000 0.270 401 L C 0.702 177.642 176.870 0.116 0.000 1.018 401 L CA -0.954 53.861 54.840 -0.041 0.000 0.811 401 L CB 0.529 42.520 42.059 -0.114 0.000 1.271 401 L HN 0.392 nan 8.230 nan 0.000 0.443 402 A N 1.239 124.140 122.820 0.134 0.000 2.401 402 A HA 0.792 5.112 4.320 0.000 0.000 0.259 402 A C -0.143 177.551 177.584 0.183 0.000 1.103 402 A CA 0.299 52.426 52.037 0.150 0.000 0.789 402 A CB 0.041 19.105 19.000 0.108 0.000 1.035 402 A HN 0.940 nan 8.150 nan 0.000 0.491 403 A N 3.066 125.976 122.820 0.148 0.000 2.565 403 A HA 0.556 4.876 4.320 0.000 0.000 0.298 403 A C -0.580 176.996 177.584 -0.014 0.000 1.062 403 A CA -0.967 51.104 52.037 0.056 0.000 0.723 403 A CB 0.855 19.849 19.000 -0.010 0.000 1.282 403 A HN 0.853 nan 8.150 nan 0.000 0.400 404 K N 2.338 122.715 120.400 -0.039 0.000 2.448 404 K HA 0.038 4.358 4.320 0.000 0.000 0.278 404 K C 0.661 177.217 176.600 -0.073 0.000 1.009 404 K CA 0.204 56.465 56.287 -0.043 0.000 0.995 404 K CB 1.324 33.798 32.500 -0.042 0.000 0.917 404 K HN 0.887 nan 8.250 nan 0.000 0.481 405 E N 2.537 122.706 120.200 -0.052 0.000 2.086 405 E HA -0.294 4.056 4.350 0.000 0.000 0.200 405 E C 1.559 178.111 176.600 -0.079 0.000 1.012 405 E CA 2.260 58.625 56.400 -0.058 0.000 0.812 405 E CB 0.213 29.891 29.700 -0.036 0.000 0.743 405 E HN 0.701 nan 8.360 nan 0.000 0.453 406 E N 0.550 120.709 120.200 -0.069 0.000 2.021 406 E HA -0.270 4.080 4.350 0.000 0.000 0.200 406 E C 2.224 178.766 176.600 -0.097 0.000 1.015 406 E CA 1.709 58.064 56.400 -0.075 0.000 0.824 406 E CB -1.097 28.566 29.700 -0.062 0.000 0.762 406 E HN 0.375 nan 8.360 nan 0.000 0.454 407 S N 1.927 117.566 115.700 -0.102 0.000 2.461 407 S HA -0.201 4.269 4.470 0.000 0.000 0.246 407 S C 1.359 175.858 174.600 -0.168 0.000 1.007 407 S CA 0.893 59.022 58.200 -0.119 0.000 0.976 407 S CB -1.213 61.922 63.200 -0.107 0.000 0.763 407 S HN 0.457 nan 8.310 nan 0.000 0.508 408 I N 2.058 122.503 120.570 -0.208 0.000 2.575 408 I HA 0.403 4.573 4.170 0.000 0.000 0.285 408 I C -2.319 173.714 176.117 -0.139 0.000 1.085 408 I CA -2.320 58.834 61.300 -0.243 0.000 1.403 408 I CB 0.255 38.095 38.000 -0.267 0.000 1.409 408 I HN -0.094 nan 8.210 nan 0.000 0.557 409 P HA 0.076 nan 4.420 nan 0.000 0.267 409 P C -1.465 175.770 177.300 -0.108 0.000 1.200 409 P CA 0.021 63.068 63.100 -0.087 0.000 0.772 409 P CB 0.309 31.986 31.700 -0.039 0.000 0.855 410 K N 2.068 122.391 120.400 -0.129 0.000 2.221 410 K HA 0.516 4.836 4.320 0.000 0.000 0.258 410 K C -0.344 176.205 176.600 -0.086 0.000 0.944 410 K CA -1.021 55.188 56.287 -0.129 0.000 0.823 410 K CB 1.410 33.800 32.500 -0.184 0.000 1.113 410 K HN 0.301 nan 8.250 nan 0.000 0.431 411 I N 4.328 124.882 120.570 -0.026 0.000 2.359 411 I HA 0.253 4.423 4.170 0.000 0.000 0.294 411 I C -2.089 174.118 176.117 0.151 0.000 0.987 411 I CA -3.441 57.885 61.300 0.044 0.000 1.225 411 I CB 0.774 38.761 38.000 -0.022 0.000 1.366 411 I HN 0.362 nan 8.210 nan 0.000 0.466 412 P HA 0.185 nan 4.420 nan 0.000 0.269 412 P C -0.858 176.432 177.300 -0.017 0.000 1.209 412 P CA 0.031 63.136 63.100 0.008 0.000 0.776 412 P CB 1.286 32.831 31.700 -0.258 0.000 0.876 413 D N -0.216 120.164 120.400 -0.035 0.000 2.655 413 D HA 0.535 5.175 4.640 0.000 0.000 0.229 413 D C 0.470 176.756 176.300 -0.022 0.000 1.229 413 D CA 0.592 54.580 54.000 -0.020 0.000 0.807 413 D CB 1.803 42.603 40.800 0.001 0.000 1.514 413 D HN 0.592 nan 8.370 nan 0.000 0.444 414 G N 0.980 109.771 108.800 -0.015 0.000 2.848 414 G HA2 -0.173 3.787 3.960 0.000 0.000 0.246 414 G HA3 -0.173 3.787 3.960 0.000 0.000 0.246 414 G C -1.011 173.884 174.900 -0.008 0.000 1.374 414 G CA -0.054 45.042 45.100 -0.008 0.000 0.982 414 G HN 0.677 nan 8.290 nan 0.000 0.563 415 L N 0.974 122.196 121.223 -0.003 0.000 2.275 415 L HA 0.784 5.124 4.340 0.000 0.000 0.288 415 L C -0.593 176.277 176.870 -0.000 0.000 1.046 415 L CA -0.584 54.258 54.840 0.003 0.000 0.805 415 L CB 1.286 43.353 42.059 0.014 0.000 1.193 415 L HN 0.533 nan 8.230 nan 0.000 0.426 416 L N 6.400 127.621 121.223 -0.003 0.000 2.322 416 L HA 0.551 4.891 4.340 0.000 0.000 0.281 416 L C -0.481 176.402 176.870 0.021 0.000 1.014 416 L CA -0.181 54.656 54.840 -0.005 0.000 0.815 416 L CB 1.593 43.639 42.059 -0.021 0.000 1.247 416 L HN 0.431 nan 8.230 nan 0.000 0.421 417 I N 5.436 126.039 120.570 0.055 0.000 2.439 417 I HA 0.329 4.499 4.170 0.000 0.000 0.285 417 I C -2.243 173.932 176.117 0.097 0.000 1.021 417 I CA -1.754 59.585 61.300 0.065 0.000 1.091 417 I CB 2.554 40.589 38.000 0.059 0.000 1.242 417 I HN 0.385 nan 8.210 nan 0.000 0.439 418 P HA 0.062 nan 4.420 nan 0.000 0.271 418 P C -0.257 177.096 177.300 0.088 0.000 1.220 418 P CA 0.038 63.173 63.100 0.060 0.000 0.768 418 P CB 1.078 32.798 31.700 0.034 0.000 0.848 419 T N 1.622 116.238 114.554 0.103 0.000 2.922 419 T HA 0.276 4.626 4.350 0.000 0.000 0.285 419 T C 0.853 175.590 174.700 0.063 0.000 1.005 419 T CA -0.018 62.155 62.100 0.121 0.000 1.061 419 T CB 0.737 69.692 68.868 0.143 0.000 1.007 419 T HN 0.335 nan 8.240 nan 0.000 0.502 420 S N 1.801 117.532 115.700 0.052 0.000 3.164 420 S HA 0.572 5.042 4.470 0.000 0.000 0.198 420 S C 1.343 175.961 174.600 0.030 0.000 1.108 420 S CA 0.257 58.477 58.200 0.033 0.000 1.501 420 S CB -0.538 62.676 63.200 0.023 0.000 0.788 420 S HN 0.872 nan 8.310 nan 0.000 0.552 421 G N 0.329 109.144 108.800 0.024 0.000 3.048 421 G HA2 0.207 4.167 3.960 0.000 0.000 0.151 421 G HA3 0.207 4.167 3.960 0.000 0.000 0.151 421 G C 1.211 176.124 174.900 0.022 0.000 1.803 421 G CA 0.923 46.035 45.100 0.022 0.000 1.047 421 G HN 0.753 nan 8.290 nan 0.000 0.513 422 T N -0.407 114.157 114.554 0.018 0.000 2.793 422 T HA -0.094 4.256 4.350 0.000 0.000 0.228 422 T C 1.683 176.394 174.700 0.018 0.000 1.086 422 T CA 1.756 63.865 62.100 0.017 0.000 1.743 422 T CB -0.779 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 0.978 121.385 120.400 0.012 0.000 2.348 423 D HA 0.015 4.655 4.640 0.000 0.000 0.248 423 D C 1.544 177.848 176.300 0.005 0.000 1.142 423 D CA 0.361 54.366 54.000 0.009 0.000 0.904 423 D CB -0.984 39.818 40.800 0.004 0.000 0.901 423 D HN 0.433 nan 8.370 nan 0.000 0.523 424 T N 0.088 114.649 114.554 0.012 0.000 2.649 424 T HA -0.160 4.190 4.350 0.000 0.000 0.268 424 T C 0.750 175.447 174.700 -0.005 0.000 1.036 424 T CA 1.995 64.100 62.100 0.008 0.000 1.157 424 T CB -0.616 68.266 68.868 0.022 0.000 0.861 424 T HN 0.504 nan 8.240 nan 0.000 0.445 425 T N 2.818 117.376 114.554 0.007 0.000 2.743 425 T HA 0.458 4.808 4.350 0.000 0.000 0.290 425 T C -0.166 174.507 174.700 -0.044 0.000 0.908 425 T CA -0.768 61.316 62.100 -0.026 0.000 1.092 425 T CB 0.136 69.020 68.868 0.027 0.000 0.882 425 T HN 0.248 nan 8.240 nan 0.000 0.531 426 V N 0.608 120.481 119.914 -0.069 0.000 2.540 426 V HA 0.768 4.888 4.120 0.000 0.000 0.302 426 V C 0.172 176.216 176.094 -0.084 0.000 1.035 426 V CA -0.784 61.480 62.300 -0.060 0.000 0.873 426 V CB 1.502 33.299 31.823 -0.043 0.000 0.992 426 V HN 0.783 nan 8.190 nan 0.000 0.428 427 T N 0.000 114.510 114.554 -0.074 0.000 3.816 427 T HA 0.000 4.350 4.350 0.000 0.000 0.228 427 T CA 0.000 62.052 62.100 -0.080 0.000 1.349 427 T CB 0.000 68.827 68.868 -0.069 0.000 0.612 427 T HN 0.000 nan 8.240 nan 0.000 0.658