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 1dzg_1_I DATA FIRST_RESID 4 DATA SEQUENCE PVDIcTAKPR DIPMNPMcIY RSPEKKXXXX XXSEQKIPEA TNRRVWELSK DATA SEQUENCE ANSRFATTFY QHLADSKNDN DNIFLSPLSI STAFAMTKLG AcNDTLQQLM DATA SEQUENCE EVFKFDTISE KTSDQIHFFF AKLNcRLYRK AQKSSKLVSA NRLFGDKSLT DATA SEQUENCE FNETYQDISE LVYGAKLQPL DFKENAEQSR AAINKWVSNK TEGRITDVIP DATA SEQUENCE SEAINELTVL VLVNTIYFKG LWKSKFSPEN TRKELFYKAD GEScSASMMY DATA SEQUENCE QEGKFRYRRV AEGTQVLELP FKGDDITMVL ILPKPEKSLA KVEKELTPEV DATA SEQUENCE LQEWLDELEE MMLVVHMPRF RIEDGFSLKE QLQDMGLVDL FSPEKSKLPG DATA SEQUENCE IVAEGRDDLY VSDAFHKAFL EVNEEGCEAA ASTAVVIAGR SLNPNRVTFK DATA SEQUENCE ANRPFLVFIR EVPLNTIIFM GRVANPcV 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.316 177.300 0.027 0.000 1.155 4 P CA 0.000 63.113 63.100 0.022 0.000 0.800 4 P CB 0.000 31.712 31.700 0.020 0.000 0.726 5 V N 1.075 121.007 119.914 0.030 0.000 2.320 5 V HA 0.475 4.611 4.120 0.028 0.000 0.265 5 V C -0.087 176.034 176.094 0.045 0.000 1.048 5 V CA -0.546 61.777 62.300 0.039 0.000 0.865 5 V CB 1.045 32.892 31.823 0.039 0.000 1.043 5 V HN 0.635 nan 8.190 nan 0.000 0.474 6 D N 2.416 122.845 120.400 0.049 0.000 2.569 6 D HA 0.413 5.070 4.640 0.028 0.000 0.266 6 D C 1.305 177.646 176.300 0.069 0.000 1.164 6 D CA -0.655 53.377 54.000 0.053 0.000 1.071 6 D CB 1.772 42.599 40.800 0.045 0.000 1.183 6 D HN 0.411 nan 8.370 nan 0.000 0.613 7 I N -1.508 119.103 120.570 0.068 0.000 2.830 7 I HA -0.049 4.138 4.170 0.028 0.000 0.263 7 I C 1.490 177.646 176.117 0.064 0.000 1.230 7 I CA 0.613 61.958 61.300 0.075 0.000 1.480 7 I CB -0.275 37.763 38.000 0.063 0.000 1.095 7 I HN 0.046 nan 8.210 nan 0.000 0.455 8 c N 0.903 119.536 118.600 0.055 0.000 2.618 8 c HA 0.145 4.732 4.570 0.028 0.000 0.264 8 c C 2.471 176.597 174.090 0.061 0.000 1.334 8 c CA 0.761 57.117 56.329 0.046 0.000 1.731 8 c CB -1.154 41.377 42.510 0.034 0.000 1.852 8 c HN 0.591 nan 8.230 nan 0.000 0.566 9 T N 0.803 115.401 114.554 0.074 0.000 3.044 9 T HA 0.254 4.621 4.350 0.028 0.000 0.237 9 T C 1.266 176.037 174.700 0.118 0.000 1.001 9 T CA 0.679 62.827 62.100 0.080 0.000 1.160 9 T CB -0.470 68.435 68.868 0.063 0.000 0.889 9 T HN 0.466 nan 8.240 nan 0.000 0.442 10 A N 2.573 125.472 122.820 0.132 0.000 2.616 10 A HA 0.042 4.379 4.320 0.028 0.000 0.242 10 A C 0.235 177.975 177.584 0.259 0.000 0.987 10 A CA 0.775 52.916 52.037 0.172 0.000 0.800 10 A CB -0.257 18.859 19.000 0.194 0.000 0.883 10 A HN 0.492 nan 8.150 nan 0.000 0.496 11 K N 3.103 123.578 120.400 0.124 0.000 2.245 11 K HA 0.475 4.811 4.320 0.028 0.000 0.234 11 K C -1.896 174.531 176.600 -0.288 0.000 1.021 11 K CA -1.839 54.427 56.287 -0.036 0.000 0.898 11 K CB 0.711 33.181 32.500 -0.049 0.000 1.163 11 K HN 0.276 nan 8.250 nan 0.000 0.459 12 P HA -0.244 nan 4.420 nan 0.000 0.215 12 P C 0.683 177.841 177.300 -0.236 0.000 1.157 12 P CA 1.614 64.326 63.100 -0.648 0.000 0.874 12 P CB 0.059 31.399 31.700 -0.600 0.000 0.790 13 R N -0.436 119.968 120.500 -0.160 0.000 2.152 13 R HA -0.082 4.275 4.340 0.028 0.000 0.232 13 R C 1.222 177.499 176.300 -0.038 0.000 1.117 13 R CA 1.501 57.555 56.100 -0.077 0.000 0.981 13 R CB -1.315 28.949 30.300 -0.059 0.000 0.870 13 R HN 0.131 nan 8.270 nan 0.000 0.451 14 D N 1.022 121.406 120.400 -0.027 0.000 2.378 14 D HA -0.001 4.656 4.640 0.028 0.000 0.222 14 D C 0.139 176.463 176.300 0.039 0.000 0.980 14 D CA 0.904 54.913 54.000 0.014 0.000 0.907 14 D CB 0.141 40.963 40.800 0.036 0.000 0.899 14 D HN 0.308 nan 8.370 nan 0.000 0.527 15 I N 1.828 122.422 120.570 0.040 0.000 2.697 15 I HA 0.181 4.368 4.170 0.028 0.000 0.279 15 I C -2.419 173.718 176.117 0.032 0.000 1.171 15 I CA -1.834 59.505 61.300 0.065 0.000 1.135 15 I CB 1.472 39.557 38.000 0.142 0.000 1.445 15 I HN -0.329 nan 8.210 nan 0.000 0.541 16 P HA 0.341 nan 4.420 nan 0.000 0.271 16 P C -0.502 176.801 177.300 0.005 0.000 1.216 16 P CA -0.095 63.007 63.100 0.004 0.000 0.771 16 P CB 0.888 32.589 31.700 0.002 0.000 0.864 17 M N 1.878 121.479 119.600 0.003 0.000 2.667 17 M HA 0.297 4.794 4.480 0.028 0.000 0.286 17 M C -0.380 175.918 176.300 -0.002 0.000 1.270 17 M CA -1.020 54.280 55.300 -0.001 0.000 0.826 17 M CB 1.760 34.365 32.600 0.009 0.000 1.743 17 M HN 0.156 nan 8.290 nan 0.000 0.460 18 N N 2.737 121.432 118.700 -0.008 0.000 2.411 18 N HA 0.045 4.801 4.740 0.028 0.000 0.261 18 N C -2.035 173.476 175.510 0.002 0.000 1.248 18 N CA -0.547 52.498 53.050 -0.008 0.000 0.885 18 N CB 0.097 38.572 38.487 -0.020 0.000 1.062 18 N HN 0.398 nan 8.380 nan 0.000 0.471 19 P HA -0.100 nan 4.420 nan 0.000 0.217 19 P C 1.403 178.707 177.300 0.008 0.000 1.154 19 P CA 1.129 64.231 63.100 0.003 0.000 0.841 19 P CB 0.108 31.808 31.700 -0.000 0.000 0.790 20 M N -0.973 118.629 119.600 0.004 0.000 2.288 20 M HA 0.067 4.564 4.480 0.028 0.000 0.266 20 M C 1.695 178.003 176.300 0.014 0.000 1.072 20 M CA 1.401 56.705 55.300 0.006 0.000 1.132 20 M CB -1.689 30.910 32.600 -0.002 0.000 1.386 20 M HN -0.045 nan 8.290 nan 0.000 0.432 21 c N 2.069 120.676 118.600 0.011 0.000 2.225 21 c HA 0.734 5.320 4.570 0.028 0.000 0.437 21 c C 0.157 174.278 174.090 0.050 0.000 1.039 21 c CA -1.106 55.236 56.329 0.022 0.000 1.406 21 c CB -2.409 40.099 42.510 -0.003 0.000 1.548 21 c HN 0.635 nan 8.230 nan 0.000 0.515 22 I N 0.997 121.611 120.570 0.072 0.000 2.785 22 I HA 0.365 4.552 4.170 0.028 0.000 0.302 22 I C -1.011 175.211 176.117 0.174 0.000 1.069 22 I CA -0.772 60.587 61.300 0.098 0.000 1.045 22 I CB 2.365 40.398 38.000 0.056 0.000 1.236 22 I HN 0.347 nan 8.210 nan 0.000 0.429 23 Y N 5.401 125.719 120.300 0.030 0.000 2.681 23 Y HA 0.466 5.033 4.550 0.028 0.000 0.347 23 Y C -0.368 175.552 175.900 0.034 0.000 1.029 23 Y CA -0.887 57.236 58.100 0.037 0.000 1.279 23 Y CB 0.471 38.962 38.460 0.053 0.000 1.096 23 Y HN 0.401 nan 8.280 nan 0.000 0.580 24 R N 3.029 123.378 120.500 -0.251 0.000 2.484 24 R HA 0.221 4.578 4.340 0.028 0.000 0.293 24 R C 0.289 176.248 176.300 -0.568 0.000 1.023 24 R CA 0.495 56.427 56.100 -0.280 0.000 1.037 24 R CB 0.436 30.646 30.300 -0.149 0.000 0.951 24 R HN 0.748 nan 8.270 nan 0.000 0.418 25 S N 3.898 119.349 115.700 -0.415 0.000 2.654 25 S HA 0.531 5.017 4.470 0.028 0.000 0.283 25 S C -2.231 172.267 174.600 -0.170 0.000 1.180 25 S CA -1.582 56.386 58.200 -0.387 0.000 1.021 25 S CB 1.538 64.641 63.200 -0.162 0.000 1.018 25 S HN 0.311 nan 8.310 nan 0.000 0.532 26 P HA 0.399 nan 4.420 nan 0.000 0.271 26 P C 0.298 177.600 177.300 0.003 0.000 1.233 26 P CA -0.078 63.008 63.100 -0.024 0.000 0.789 26 P CB -0.036 31.677 31.700 0.022 0.000 0.951 27 E N -0.473 119.734 120.200 0.011 0.000 2.700 27 E HA 0.676 5.043 4.350 0.028 0.000 0.253 27 E C -0.035 176.583 176.600 0.031 0.000 1.175 27 E CA -0.444 55.969 56.400 0.023 0.000 1.010 27 E CB 0.035 29.746 29.700 0.018 0.000 1.284 27 E HN 0.670 nan 8.360 nan 0.000 0.557 28 K N -1.108 119.312 120.400 0.033 0.000 2.426 28 K HA 0.831 5.168 4.320 0.028 0.000 0.251 28 K C -0.020 176.598 176.600 0.029 0.000 0.941 28 K CA -0.108 56.199 56.287 0.034 0.000 0.808 28 K CB 0.933 33.457 32.500 0.041 0.000 1.265 28 K HN 1.181 nan 8.250 nan 0.000 0.432 37 E N 1.932 122.154 120.200 0.037 0.000 2.319 37 E HA 0.409 4.775 4.350 0.028 0.000 0.268 37 E C -0.651 175.949 176.600 -0.001 0.000 1.050 37 E CA -0.710 55.702 56.400 0.019 0.000 0.878 37 E CB 0.384 30.085 29.700 0.003 0.000 1.066 37 E HN 0.093 nan 8.360 nan 0.000 0.406 38 Q N 1.596 121.369 119.800 -0.044 0.000 2.269 38 Q HA -0.064 4.293 4.340 0.028 0.000 0.300 38 Q C -0.558 175.331 176.000 -0.185 0.000 1.070 38 Q CA 0.884 56.600 55.803 -0.144 0.000 0.957 38 Q CB 0.010 28.632 28.738 -0.194 0.000 1.131 38 Q HN 0.324 nan 8.270 nan 0.000 0.377 39 K N 2.313 122.532 120.400 -0.302 0.000 2.679 39 K HA 0.592 4.928 4.320 0.028 0.000 0.188 39 K C -0.733 175.617 176.600 -0.416 0.000 1.055 39 K CA -0.057 56.081 56.287 -0.249 0.000 1.006 39 K CB 0.434 32.878 32.500 -0.094 0.000 1.317 39 K HN 0.325 nan 8.250 nan 0.000 0.584 40 I N 1.928 122.252 120.570 -0.410 0.000 2.686 40 I HA 0.427 4.614 4.170 0.028 0.000 0.295 40 I C -2.060 173.910 176.117 -0.245 0.000 1.114 40 I CA -2.097 58.935 61.300 -0.447 0.000 1.038 40 I CB 2.254 39.882 38.000 -0.620 0.000 1.238 40 I HN 0.453 nan 8.210 nan 0.000 0.420 41 P HA 0.321 nan 4.420 nan 0.000 0.312 41 P C -0.964 176.278 177.300 -0.097 0.000 1.308 41 P CA -0.606 62.428 63.100 -0.111 0.000 0.743 41 P CB 0.461 32.117 31.700 -0.074 0.000 1.364 42 E N -0.670 119.491 120.200 -0.065 0.000 2.229 42 E HA 0.417 4.784 4.350 0.028 0.000 0.283 42 E C -0.333 176.242 176.600 -0.041 0.000 1.030 42 E CA 0.009 56.379 56.400 -0.051 0.000 0.836 42 E CB 0.194 29.872 29.700 -0.037 0.000 1.068 42 E HN 0.593 nan 8.360 nan 0.000 0.401 43 A N 3.111 125.908 122.820 -0.040 0.000 3.009 43 A HA -0.138 4.199 4.320 0.028 0.000 0.264 43 A C 0.016 177.580 177.584 -0.034 0.000 1.408 43 A CA 0.852 52.871 52.037 -0.030 0.000 0.789 43 A CB -2.053 16.935 19.000 -0.020 0.000 1.040 43 A HN 0.462 nan 8.150 nan 0.000 0.576 44 T N 1.241 115.764 114.554 -0.052 0.000 2.809 44 T HA 0.393 4.760 4.350 0.028 0.000 0.296 44 T C -0.058 174.606 174.700 -0.061 0.000 1.015 44 T CA -0.448 61.619 62.100 -0.054 0.000 0.954 44 T CB 0.784 69.598 68.868 -0.091 0.000 0.950 44 T HN 0.500 nan 8.240 nan 0.000 0.450 45 N N 2.359 121.037 118.700 -0.037 0.000 2.434 45 N HA 0.112 4.869 4.740 0.028 0.000 0.268 45 N C 1.553 177.041 175.510 -0.036 0.000 1.256 45 N CA 0.037 53.057 53.050 -0.050 0.000 0.914 45 N CB 0.787 39.231 38.487 -0.073 0.000 1.088 45 N HN 0.715 nan 8.380 nan 0.000 0.478 46 R N 3.828 124.292 120.500 -0.060 0.000 2.083 46 R HA -0.199 4.157 4.340 0.028 0.000 0.237 46 R C 2.433 178.661 176.300 -0.120 0.000 1.137 46 R CA 2.529 58.603 56.100 -0.044 0.000 0.951 46 R CB -1.748 28.519 30.300 -0.055 0.000 0.851 46 R HN 0.759 nan 8.270 nan 0.000 0.434 47 R N 0.253 120.595 120.500 -0.264 0.000 2.094 47 R HA -0.036 4.321 4.340 0.028 0.000 0.239 47 R C 2.733 178.723 176.300 -0.517 0.000 1.137 47 R CA 1.978 57.706 56.100 -0.621 0.000 0.943 47 R CB -1.639 28.343 30.300 -0.530 0.000 0.850 47 R HN 0.441 nan 8.270 nan 0.000 0.433 48 V N -1.592 118.161 119.914 -0.267 0.000 2.343 48 V HA -0.225 3.912 4.120 0.028 0.000 0.247 48 V C 2.179 178.203 176.094 -0.115 0.000 1.051 48 V CA 1.678 63.862 62.300 -0.193 0.000 1.036 48 V CB -0.624 31.127 31.823 -0.121 0.000 0.654 48 V HN 0.775 nan 8.190 nan 0.000 0.451 49 W N 1.105 122.282 121.300 -0.204 0.000 2.355 49 W HA -0.143 4.534 4.660 0.028 0.000 0.309 49 W C 2.497 178.936 176.519 -0.132 0.000 1.206 49 W CA 1.974 59.232 57.345 -0.145 0.000 1.284 49 W CB -0.104 29.285 29.460 -0.118 0.000 1.145 49 W HN 0.277 nan 8.180 nan 0.000 0.502 50 E N -0.271 119.915 120.200 -0.023 0.000 2.077 50 E HA -0.264 4.102 4.350 0.028 0.000 0.193 50 E C 2.021 178.541 176.600 -0.133 0.000 0.989 50 E CA 1.490 57.832 56.400 -0.097 0.000 0.800 50 E CB -0.722 28.955 29.700 -0.039 0.000 0.746 50 E HN 0.227 nan 8.360 nan 0.000 0.452 51 L N 1.235 122.369 121.223 -0.148 0.000 2.017 51 L HA -0.201 4.156 4.340 0.028 0.000 0.208 51 L C 2.473 179.258 176.870 -0.141 0.000 1.073 51 L CA 2.242 57.036 54.840 -0.076 0.000 0.745 51 L CB -0.722 41.227 42.059 -0.183 0.000 0.894 51 L HN 0.088 nan 8.230 nan 0.000 0.432 52 S N -0.200 115.357 115.700 -0.238 0.000 2.370 52 S HA -0.258 4.229 4.470 0.028 0.000 0.226 52 S C 2.301 176.742 174.600 -0.265 0.000 1.033 52 S CA 2.082 60.133 58.200 -0.248 0.000 1.011 52 S CB -0.713 62.322 63.200 -0.276 0.000 0.852 52 S HN 0.566 nan 8.310 nan 0.000 0.457 53 K N 1.382 121.541 120.400 -0.401 0.000 2.026 53 K HA 0.260 4.597 4.320 0.028 0.000 0.208 53 K C 2.599 179.104 176.600 -0.158 0.000 1.048 53 K CA 1.828 57.894 56.287 -0.368 0.000 0.929 53 K CB -1.801 30.386 32.500 -0.521 0.000 0.713 53 K HN 0.825 nan 8.250 nan 0.000 0.439 54 A N 2.105 124.881 122.820 -0.073 0.000 1.859 54 A HA -0.286 4.051 4.320 0.028 0.000 0.217 54 A C 2.248 179.859 177.584 0.045 0.000 1.198 54 A CA 1.988 54.049 52.037 0.041 0.000 0.629 54 A CB -0.655 18.458 19.000 0.189 0.000 0.830 54 A HN 0.645 nan 8.150 nan 0.000 0.446 55 N N 0.177 118.913 118.700 0.059 0.000 2.149 55 N HA -0.107 4.650 4.740 0.028 0.000 0.188 55 N C 1.948 177.506 175.510 0.080 0.000 1.019 55 N CA 1.615 54.718 53.050 0.089 0.000 0.857 55 N CB -0.450 38.078 38.487 0.069 0.000 0.997 55 N HN 0.472 nan 8.380 nan 0.000 0.426 56 S N 0.801 116.499 115.700 -0.003 0.000 2.402 56 S HA 0.020 4.507 4.470 0.028 0.000 0.229 56 S C 1.886 176.484 174.600 -0.004 0.000 1.021 56 S CA 0.586 58.775 58.200 -0.017 0.000 0.974 56 S CB 0.113 63.261 63.200 -0.088 0.000 0.800 56 S HN 0.351 nan 8.310 nan 0.000 0.484 57 R N 0.071 120.569 120.500 -0.003 0.000 2.073 57 R HA -0.072 4.285 4.340 0.028 0.000 0.234 57 R C 2.074 178.392 176.300 0.030 0.000 1.134 57 R CA 1.517 57.619 56.100 0.002 0.000 0.952 57 R CB -0.565 29.738 30.300 0.004 0.000 0.850 57 R HN 0.411 nan 8.270 nan 0.000 0.433 58 F N 1.730 121.639 119.950 -0.068 0.000 2.046 58 F HA -0.231 4.313 4.527 0.028 0.000 0.297 58 F C 2.368 178.160 175.800 -0.012 0.000 1.123 58 F CA 1.414 59.365 58.000 -0.081 0.000 1.199 58 F CB -0.725 38.207 39.000 -0.114 0.000 0.972 58 F HN 0.024 nan 8.300 nan 0.000 0.474 59 A N 0.023 122.820 122.820 -0.038 0.000 1.896 59 A HA -0.322 4.014 4.320 0.028 0.000 0.220 59 A C 2.214 179.775 177.584 -0.038 0.000 1.206 59 A CA 3.212 55.211 52.037 -0.063 0.000 0.647 59 A CB -1.644 17.382 19.000 0.044 0.000 0.828 59 A HN 0.533 nan 8.150 nan 0.000 0.455 60 T N -0.241 114.311 114.554 -0.002 0.000 2.595 60 T HA -0.182 4.184 4.350 0.028 0.000 0.264 60 T C 1.988 176.701 174.700 0.022 0.000 1.058 60 T CA 2.134 64.260 62.100 0.043 0.000 1.166 60 T CB -1.178 67.697 68.868 0.011 0.000 0.863 60 T HN 0.573 nan 8.240 nan 0.000 0.415 61 T N 1.923 116.432 114.554 -0.075 0.000 2.570 61 T HA -0.159 4.208 4.350 0.028 0.000 0.266 61 T C 1.550 176.164 174.700 -0.143 0.000 1.071 61 T CA 1.692 63.725 62.100 -0.112 0.000 1.172 61 T CB -0.842 67.936 68.868 -0.150 0.000 0.864 61 T HN 0.311 nan 8.240 nan 0.000 0.421 62 F N 0.598 120.238 119.950 -0.517 0.000 2.091 62 F HA -0.195 4.348 4.527 0.027 0.000 0.299 62 F C 2.285 177.951 175.800 -0.223 0.000 1.103 62 F CA 1.426 59.125 58.000 -0.502 0.000 1.228 62 F CB -0.592 37.858 39.000 -0.918 0.000 0.984 62 F HN 0.167 nan 8.300 nan 0.000 0.477 63 Y N 1.264 121.559 120.300 -0.009 0.000 2.081 63 Y HA -0.344 4.222 4.550 0.028 0.000 0.280 63 Y C 2.574 178.436 175.900 -0.063 0.000 1.163 63 Y CA 2.403 60.492 58.100 -0.019 0.000 1.135 63 Y CB -0.861 37.584 38.460 -0.024 0.000 0.970 63 Y HN 0.218 nan 8.280 nan 0.000 0.498 64 Q N -1.138 118.634 119.800 -0.047 0.000 2.045 64 Q HA -0.319 4.038 4.340 0.028 0.000 0.206 64 Q C 2.290 178.158 176.000 -0.219 0.000 0.991 64 Q CA 1.853 57.591 55.803 -0.109 0.000 0.851 64 Q CB -0.675 28.048 28.738 -0.025 0.000 0.911 64 Q HN 0.640 nan 8.270 nan 0.000 0.418 65 H N 0.659 119.561 119.070 -0.281 0.000 2.267 65 H HA -0.165 4.408 4.556 0.028 0.000 0.297 65 H C 2.236 177.346 175.328 -0.363 0.000 1.080 65 H CA 1.723 57.580 56.048 -0.319 0.000 1.278 65 H CB -0.132 29.391 29.762 -0.398 0.000 1.365 65 H HN 0.175 nan 8.280 nan 0.000 0.489 66 L N 1.240 122.265 121.223 -0.329 0.000 2.043 66 L HA -0.178 4.179 4.340 0.028 0.000 0.212 66 L C 2.707 179.388 176.870 -0.314 0.000 1.075 66 L CA 2.187 56.841 54.840 -0.311 0.000 0.752 66 L CB -1.241 40.654 42.059 -0.274 0.000 0.891 66 L HN 0.338 nan 8.230 nan 0.000 0.432 67 A N -1.178 121.369 122.820 -0.455 0.000 1.902 67 A HA -0.242 4.095 4.320 0.028 0.000 0.217 67 A C 2.087 179.518 177.584 -0.255 0.000 1.181 67 A CA 1.869 53.676 52.037 -0.382 0.000 0.623 67 A CB -0.845 17.877 19.000 -0.463 0.000 0.818 67 A HN 0.525 nan 8.150 nan 0.000 0.443 68 D N -0.495 119.730 120.400 -0.290 0.000 2.117 68 D HA -0.123 4.534 4.640 0.028 0.000 0.197 68 D C 2.325 178.485 176.300 -0.234 0.000 0.987 68 D CA 1.673 55.513 54.000 -0.267 0.000 0.829 68 D CB -0.202 40.387 40.800 -0.352 0.000 0.961 68 D HN 0.474 nan 8.370 nan 0.000 0.460 69 S N -0.794 114.754 115.700 -0.253 0.000 2.507 69 S HA -0.075 4.412 4.470 0.028 0.000 0.235 69 S C 0.761 175.302 174.600 -0.098 0.000 0.988 69 S CA 0.516 58.621 58.200 -0.159 0.000 0.944 69 S CB 0.129 63.255 63.200 -0.124 0.000 0.762 69 S HN 0.035 nan 8.310 nan 0.000 0.526 70 K N 1.312 121.652 120.400 -0.100 0.000 2.267 70 K HA 0.370 4.707 4.320 0.028 0.000 0.246 70 K C -0.713 175.853 176.600 -0.057 0.000 0.954 70 K CA -0.798 55.452 56.287 -0.063 0.000 0.824 70 K CB 1.136 33.606 32.500 -0.050 0.000 1.167 70 K HN 0.326 nan 8.250 nan 0.000 0.431 71 N N 0.791 119.471 118.700 -0.034 0.000 2.529 71 N HA -0.014 4.743 4.740 0.028 0.000 0.278 71 N C 0.124 175.623 175.510 -0.017 0.000 1.146 71 N CA 0.069 53.105 53.050 -0.024 0.000 0.980 71 N CB 0.871 39.349 38.487 -0.014 0.000 1.124 71 N HN 0.419 nan 8.380 nan 0.000 0.458 72 D N 1.370 121.764 120.400 -0.011 0.000 2.106 72 D HA -0.229 4.427 4.640 0.028 0.000 0.191 72 D C 0.381 176.688 176.300 0.012 0.000 0.997 72 D CA 1.458 55.459 54.000 0.001 0.000 0.834 72 D CB -0.405 40.401 40.800 0.009 0.000 0.956 72 D HN 0.700 nan 8.370 nan 0.000 0.448 73 N N 1.818 120.529 118.700 0.019 0.000 2.535 73 N HA -0.046 4.711 4.740 0.028 0.000 0.203 73 N C -0.574 174.939 175.510 0.004 0.000 1.301 73 N CA 0.532 53.598 53.050 0.026 0.000 0.859 73 N CB 0.090 38.598 38.487 0.035 0.000 1.055 73 N HN 0.283 nan 8.380 nan 0.000 0.457 74 D N 1.029 121.427 120.400 -0.004 0.000 2.391 74 D HA 0.219 4.876 4.640 0.028 0.000 0.245 74 D C -0.107 176.186 176.300 -0.013 0.000 1.069 74 D CA -0.478 53.517 54.000 -0.009 0.000 0.831 74 D CB 1.082 41.882 40.800 0.001 0.000 1.204 74 D HN -0.061 nan 8.370 nan 0.000 0.503 75 N N 1.287 119.970 118.700 -0.028 0.000 2.508 75 N HA 0.316 5.073 4.740 0.028 0.000 0.264 75 N C -0.027 175.516 175.510 0.055 0.000 1.216 75 N CA 0.081 53.111 53.050 -0.034 0.000 0.943 75 N CB 1.380 39.816 38.487 -0.085 0.000 1.113 75 N HN 0.405 nan 8.380 nan 0.000 0.447 76 I N 0.913 121.553 120.570 0.115 0.000 2.608 76 I HA 0.440 4.626 4.170 0.028 0.000 0.295 76 I C -1.173 175.173 176.117 0.380 0.000 1.049 76 I CA -0.754 60.695 61.300 0.249 0.000 1.063 76 I CB 1.697 39.852 38.000 0.257 0.000 1.248 76 I HN 0.289 nan 8.210 nan 0.000 0.424 77 F N 7.596 127.721 119.950 0.291 0.000 2.722 77 F HA 0.617 5.164 4.527 0.033 0.000 0.336 77 F C -1.542 174.564 175.800 0.511 0.000 1.216 77 F CA -0.586 57.588 58.000 0.290 0.000 1.065 77 F CB 1.142 40.238 39.000 0.159 0.000 1.325 77 F HN 0.253 nan 8.300 nan 0.000 0.524 78 L N 1.913 123.028 121.223 -0.179 0.000 2.389 78 L HA 0.877 5.234 4.340 0.028 0.000 0.249 78 L C -1.109 175.721 176.870 -0.066 0.000 1.083 78 L CA -1.114 53.730 54.840 0.006 0.000 0.876 78 L CB 1.875 43.823 42.059 -0.185 0.000 1.489 78 L HN 0.384 nan 8.230 nan 0.000 0.412 79 S N -0.338 115.436 115.700 0.124 0.000 2.653 79 S HA 0.548 5.035 4.470 0.028 0.000 0.272 79 S C -2.141 172.318 174.600 -0.235 0.000 1.221 79 S CA -1.265 56.846 58.200 -0.148 0.000 1.149 79 S CB 1.004 64.082 63.200 -0.203 0.000 1.029 79 S HN 0.570 nan 8.310 nan 0.000 0.481 80 P HA -0.097 nan 4.420 nan 0.000 0.215 80 P C 1.630 178.899 177.300 -0.051 0.000 1.153 80 P CA 0.408 63.444 63.100 -0.106 0.000 0.853 80 P CB 0.105 31.789 31.700 -0.027 0.000 0.788 81 L N -0.358 120.821 121.223 -0.074 0.000 1.990 81 L HA -0.189 4.167 4.340 0.028 0.000 0.213 81 L C 2.454 179.333 176.870 0.014 0.000 1.072 81 L CA 2.079 56.915 54.840 -0.006 0.000 0.755 81 L CB -1.695 40.336 42.059 -0.047 0.000 0.889 81 L HN -0.073 nan 8.230 nan 0.000 0.432 82 S N -0.544 115.115 115.700 -0.068 0.000 2.392 82 S HA -0.273 4.213 4.470 0.028 0.000 0.225 82 S C 2.006 176.555 174.600 -0.085 0.000 1.041 82 S CA 2.190 60.356 58.200 -0.056 0.000 1.100 82 S CB -0.562 62.586 63.200 -0.087 0.000 1.029 82 S HN 0.459 nan 8.310 nan 0.000 0.424 83 I N 1.098 121.533 120.570 -0.225 0.000 2.074 83 I HA -0.300 3.887 4.170 0.028 0.000 0.238 83 I C 2.610 178.716 176.117 -0.019 0.000 1.037 83 I CA 1.851 63.092 61.300 -0.098 0.000 1.301 83 I CB -0.895 36.983 38.000 -0.204 0.000 1.016 83 I HN 0.306 nan 8.210 nan 0.000 0.400 84 S N 0.180 115.834 115.700 -0.078 0.000 2.380 84 S HA -0.230 4.256 4.470 0.028 0.000 0.229 84 S C 1.985 176.600 174.600 0.026 0.000 1.043 84 S CA 2.219 60.354 58.200 -0.108 0.000 1.038 84 S CB -0.631 62.638 63.200 0.115 0.000 0.872 84 S HN 0.543 nan 8.310 nan 0.000 0.456 85 T N 2.249 116.855 114.554 0.086 0.000 2.777 85 T HA 0.028 4.394 4.350 0.028 0.000 0.266 85 T C 2.176 176.840 174.700 -0.061 0.000 1.040 85 T CA 1.091 63.167 62.100 -0.041 0.000 1.141 85 T CB -0.589 68.332 68.868 0.089 0.000 0.868 85 T HN 0.474 nan 8.240 nan 0.000 0.444 86 A N 1.568 124.370 122.820 -0.031 0.000 1.849 86 A HA -0.074 4.263 4.320 0.028 0.000 0.217 86 A C 1.977 179.415 177.584 -0.244 0.000 1.202 86 A CA 1.623 53.595 52.037 -0.108 0.000 0.629 86 A CB -1.287 17.656 19.000 -0.094 0.000 0.834 86 A HN 0.430 nan 8.150 nan 0.000 0.447 87 F N 0.314 120.076 119.950 -0.314 0.000 2.154 87 F HA -0.181 4.362 4.527 0.027 0.000 0.301 87 F C 2.800 178.407 175.800 -0.322 0.000 1.087 87 F CA 1.071 58.830 58.000 -0.402 0.000 1.274 87 F CB -0.629 37.852 39.000 -0.864 0.000 1.009 87 F HN 0.275 nan 8.300 nan 0.000 0.485 88 A N 0.534 123.262 122.820 -0.153 0.000 1.883 88 A HA -0.270 4.067 4.320 0.028 0.000 0.217 88 A C 2.312 179.766 177.584 -0.217 0.000 1.186 88 A CA 2.043 53.983 52.037 -0.163 0.000 0.624 88 A CB -0.944 17.775 19.000 -0.468 0.000 0.822 88 A HN 0.524 nan 8.150 nan 0.000 0.444 89 M N -0.963 118.391 119.600 -0.409 0.000 2.117 89 M HA -0.124 4.372 4.480 0.028 0.000 0.262 89 M C 1.872 177.975 176.300 -0.328 0.000 1.065 89 M CA 2.473 57.383 55.300 -0.650 0.000 1.114 89 M CB -1.009 31.215 32.600 -0.627 0.000 1.361 89 M HN 0.239 nan 8.290 nan 0.000 0.408 90 T N 1.650 116.056 114.554 -0.248 0.000 2.674 90 T HA -0.150 4.216 4.350 0.028 0.000 0.265 90 T C 1.864 176.538 174.700 -0.044 0.000 1.039 90 T CA 1.850 63.861 62.100 -0.149 0.000 1.150 90 T CB -0.375 68.321 68.868 -0.287 0.000 0.864 90 T HN 0.432 nan 8.240 nan 0.000 0.427 91 K N 1.069 121.452 120.400 -0.027 0.000 2.211 91 K HA -0.099 4.238 4.320 0.028 0.000 0.204 91 K C 2.269 178.899 176.600 0.050 0.000 1.047 91 K CA 0.834 57.147 56.287 0.043 0.000 0.935 91 K CB -0.522 32.035 32.500 0.095 0.000 0.728 91 K HN 0.236 nan 8.250 nan 0.000 0.452 92 L N 1.286 122.509 121.223 0.000 0.000 1.978 92 L HA -0.153 4.204 4.340 0.028 0.000 0.218 92 L C 2.335 179.160 176.870 -0.076 0.000 1.075 92 L CA 2.593 57.353 54.840 -0.133 0.000 0.767 92 L CB -1.273 40.652 42.059 -0.223 0.000 0.890 92 L HN 0.313 nan 8.230 nan 0.000 0.434 93 G N -1.132 107.609 108.800 -0.098 0.000 2.404 93 G HA2 -0.043 3.934 3.960 0.028 0.000 0.215 93 G HA3 -0.043 3.934 3.960 0.028 0.000 0.215 93 G C 0.869 175.651 174.900 -0.196 0.000 1.174 93 G CA 0.596 45.459 45.100 -0.395 0.000 0.780 93 G HN 0.786 nan 8.290 nan 0.000 0.537 94 A N -1.415 121.348 122.820 -0.096 0.000 2.609 94 A HA 0.378 4.715 4.320 0.028 0.000 0.235 94 A C 0.256 177.821 177.584 -0.032 0.000 1.092 94 A CA 0.923 52.932 52.037 -0.047 0.000 0.780 94 A CB -0.249 18.751 19.000 -0.000 0.000 1.031 94 A HN 0.883 nan 8.150 nan 0.000 0.515 95 c N -0.152 118.438 118.600 -0.018 0.000 3.295 95 c HA 0.569 5.156 4.570 0.028 0.000 0.341 95 c C 0.907 174.997 174.090 0.000 0.000 1.418 95 c CA 0.278 56.604 56.329 -0.006 0.000 1.240 95 c CB 0.308 42.806 42.510 -0.020 0.000 1.562 95 c HN 1.245 nan 8.230 nan 0.000 0.457 96 N N 0.788 119.495 118.700 0.011 0.000 1.629 96 N HA -0.206 4.551 4.740 0.028 0.000 0.153 96 N C 0.116 175.625 175.510 -0.001 0.000 0.652 96 N CA 2.326 55.383 53.050 0.013 0.000 1.156 96 N CB -1.089 37.403 38.487 0.009 0.000 1.324 96 N HN 0.898 nan 8.380 nan 0.000 0.449 97 D N -0.265 120.133 120.400 -0.003 0.000 2.366 97 D HA 0.181 4.838 4.640 0.028 0.000 0.205 97 D C 1.507 177.801 176.300 -0.010 0.000 1.022 97 D CA 1.247 55.238 54.000 -0.015 0.000 0.868 97 D CB -0.126 40.675 40.800 0.002 0.000 0.953 97 D HN 0.534 nan 8.370 nan 0.000 0.514 98 T N 1.046 115.604 114.554 0.008 0.000 2.614 98 T HA -0.184 4.183 4.350 0.028 0.000 0.263 98 T C 2.009 176.723 174.700 0.023 0.000 1.055 98 T CA 0.848 62.965 62.100 0.029 0.000 1.162 98 T CB -0.600 68.283 68.868 0.026 0.000 0.863 98 T HN 0.079 nan 8.240 nan 0.000 0.414 99 L N 1.267 122.493 121.223 0.004 0.000 1.978 99 L HA -0.244 4.113 4.340 0.028 0.000 0.218 99 L C 2.755 179.568 176.870 -0.094 0.000 1.075 99 L CA 2.365 57.202 54.840 -0.004 0.000 0.767 99 L CB -0.872 41.190 42.059 0.005 0.000 0.890 99 L HN 0.357 nan 8.230 nan 0.000 0.434 100 Q N -0.921 118.747 119.800 -0.219 0.000 2.029 100 Q HA -0.341 4.015 4.340 0.028 0.000 0.209 100 Q C 2.342 178.169 176.000 -0.288 0.000 0.999 100 Q CA 2.582 58.084 55.803 -0.501 0.000 0.857 100 Q CB -0.333 28.154 28.738 -0.418 0.000 0.926 100 Q HN 0.724 nan 8.270 nan 0.000 0.415 101 Q N 0.067 119.799 119.800 -0.113 0.000 2.045 101 Q HA -0.202 4.154 4.340 0.028 0.000 0.206 101 Q C 2.311 178.330 176.000 0.032 0.000 0.991 101 Q CA 1.917 57.702 55.803 -0.030 0.000 0.851 101 Q CB -0.213 28.538 28.738 0.021 0.000 0.911 101 Q HN 0.440 nan 8.270 nan 0.000 0.418 102 L N -0.150 121.133 121.223 0.101 0.000 1.976 102 L HA -0.344 4.013 4.340 0.028 0.000 0.223 102 L C 2.575 179.614 176.870 0.282 0.000 1.081 102 L CA 1.421 56.409 54.840 0.245 0.000 0.784 102 L CB -0.560 41.636 42.059 0.229 0.000 0.896 102 L HN 0.416 nan 8.230 nan 0.000 0.438 103 M N -0.755 118.963 119.600 0.197 0.000 2.163 103 M HA -0.287 4.209 4.480 0.028 0.000 0.258 103 M C 2.168 178.575 176.300 0.177 0.000 1.071 103 M CA 2.004 57.474 55.300 0.284 0.000 1.093 103 M CB -1.311 31.428 32.600 0.232 0.000 1.285 103 M HN 0.293 nan 8.290 nan 0.000 0.420 104 E N 0.057 120.297 120.200 0.067 0.000 2.086 104 E HA -0.204 4.163 4.350 0.028 0.000 0.205 104 E C 2.050 178.640 176.600 -0.017 0.000 1.027 104 E CA 1.858 58.283 56.400 0.041 0.000 0.830 104 E CB -0.382 29.320 29.700 0.003 0.000 0.751 104 E HN 0.314 nan 8.360 nan 0.000 0.456 105 V N 0.376 120.242 119.914 -0.080 0.000 2.295 105 V HA -0.221 3.915 4.120 0.028 0.000 0.246 105 V C 1.635 177.477 176.094 -0.421 0.000 1.049 105 V CA 1.606 63.757 62.300 -0.249 0.000 1.024 105 V CB -0.454 31.138 31.823 -0.386 0.000 0.648 105 V HN 0.195 nan 8.190 nan 0.000 0.447 106 F N 0.547 120.286 119.950 -0.351 0.000 2.693 106 F HA 0.245 4.789 4.527 0.027 0.000 0.303 106 F C 1.202 176.641 175.800 -0.601 0.000 1.143 106 F CA -0.342 57.205 58.000 -0.756 0.000 1.389 106 F CB -0.415 37.832 39.000 -1.256 0.000 1.060 106 F HN 0.036 nan 8.300 nan 0.000 0.535 107 K N -1.486 118.838 120.400 -0.126 0.000 3.048 107 K HA -0.267 4.070 4.320 0.028 0.000 0.274 107 K C 0.722 177.370 176.600 0.080 0.000 1.098 107 K CA 0.636 56.918 56.287 -0.009 0.000 0.807 107 K CB -2.696 29.821 32.500 0.028 0.000 1.217 107 K HN 0.301 nan 8.250 nan 0.000 0.477 108 F N 1.564 121.612 119.950 0.163 0.000 2.325 108 F HA -0.097 4.446 4.527 0.028 0.000 0.299 108 F C 2.327 178.221 175.800 0.158 0.000 1.090 108 F CA 1.437 59.531 58.000 0.156 0.000 1.392 108 F CB -0.401 38.689 39.000 0.151 0.000 1.053 108 F HN 0.239 nan 8.300 nan 0.000 0.521 109 D N -0.322 120.288 120.400 0.350 0.000 2.264 109 D HA -0.161 4.496 4.640 0.028 0.000 0.208 109 D C 1.822 178.237 176.300 0.192 0.000 0.966 109 D CA 1.619 55.796 54.000 0.295 0.000 0.864 109 D CB -1.271 39.747 40.800 0.363 0.000 0.933 109 D HN 0.366 nan 8.370 nan 0.000 0.499 110 T N -1.014 113.640 114.554 0.167 0.000 2.962 110 T HA -0.030 4.337 4.350 0.028 0.000 0.270 110 T C 1.419 176.192 174.700 0.122 0.000 1.088 110 T CA 0.025 62.196 62.100 0.119 0.000 1.127 110 T CB -0.718 68.203 68.868 0.087 0.000 0.883 110 T HN 0.175 nan 8.240 nan 0.000 0.493 111 I N 3.236 123.905 120.570 0.165 0.000 2.357 111 I HA 0.120 4.307 4.170 0.028 0.000 0.300 111 I C 0.814 177.021 176.117 0.149 0.000 1.159 111 I CA -0.392 61.014 61.300 0.178 0.000 1.339 111 I CB -0.116 38.047 38.000 0.272 0.000 1.458 111 I HN 0.167 nan 8.210 nan 0.000 0.577 112 S N 5.880 121.649 115.700 0.114 0.000 2.599 112 S HA 0.026 4.513 4.470 0.028 0.000 0.303 112 S C 1.081 175.729 174.600 0.079 0.000 1.267 112 S CA 0.637 58.887 58.200 0.083 0.000 1.055 112 S CB 0.005 63.248 63.200 0.073 0.000 0.790 112 S HN 0.913 nan 8.310 nan 0.000 0.500 113 E N 0.217 120.441 120.200 0.040 0.000 2.202 113 E HA -0.020 4.347 4.350 0.028 0.000 0.169 113 E C -0.151 176.476 176.600 0.045 0.000 1.536 113 E CA 1.660 58.074 56.400 0.023 0.000 0.664 113 E CB -2.731 26.985 29.700 0.027 0.000 1.064 113 E HN 1.387 nan 8.360 nan 0.000 0.327 114 K N 1.101 121.519 120.400 0.031 0.000 2.507 114 K HA 0.758 5.095 4.320 0.028 0.000 0.251 114 K C 0.151 176.728 176.600 -0.038 0.000 0.943 114 K CA 0.023 56.325 56.287 0.024 0.000 0.794 114 K CB 1.276 33.830 32.500 0.089 0.000 1.188 114 K HN 0.678 nan 8.250 nan 0.000 0.428 115 T N 1.318 115.838 114.554 -0.057 0.000 2.860 115 T HA 0.151 4.517 4.350 0.028 0.000 0.299 115 T C 1.894 176.570 174.700 -0.039 0.000 1.045 115 T CA 0.456 62.532 62.100 -0.040 0.000 1.071 115 T CB 1.312 70.165 68.868 -0.025 0.000 0.985 115 T HN 1.025 nan 8.240 nan 0.000 0.537 116 S N 1.769 117.495 115.700 0.044 0.000 2.365 116 S HA -0.234 4.252 4.470 0.028 0.000 0.225 116 S C 1.989 176.617 174.600 0.046 0.000 1.039 116 S CA 2.235 60.470 58.200 0.059 0.000 1.033 116 S CB -1.511 61.784 63.200 0.158 0.000 0.887 116 S HN 0.873 nan 8.310 nan 0.000 0.447 117 D N 1.734 122.192 120.400 0.097 0.000 2.160 117 D HA -0.277 4.380 4.640 0.028 0.000 0.189 117 D C 2.127 178.472 176.300 0.075 0.000 1.003 117 D CA 2.111 56.197 54.000 0.143 0.000 0.846 117 D CB -1.429 39.407 40.800 0.060 0.000 0.949 117 D HN 0.820 nan 8.370 nan 0.000 0.446 118 Q N -0.338 119.402 119.800 -0.101 0.000 2.152 118 Q HA -0.134 4.223 4.340 0.028 0.000 0.206 118 Q C 2.613 178.233 176.000 -0.634 0.000 0.985 118 Q CA 1.389 57.003 55.803 -0.314 0.000 0.863 118 Q CB -0.333 28.145 28.738 -0.434 0.000 0.904 118 Q HN 0.614 nan 8.270 nan 0.000 0.422 119 I N 1.267 121.472 120.570 -0.608 0.000 2.145 119 I HA -0.298 3.889 4.170 0.028 0.000 0.244 119 I C 2.256 178.187 176.117 -0.309 0.000 1.075 119 I CA 1.768 62.703 61.300 -0.607 0.000 1.332 119 I CB -1.722 35.820 38.000 -0.763 0.000 1.033 119 I HN 0.348 nan 8.210 nan 0.000 0.410 120 H N -0.673 118.428 119.070 0.052 0.000 2.456 120 H HA -0.177 4.396 4.556 0.028 0.000 0.296 120 H C 2.125 177.596 175.328 0.239 0.000 1.079 120 H CA 1.352 57.532 56.048 0.220 0.000 1.322 120 H CB -0.586 29.300 29.762 0.207 0.000 1.388 120 H HN 0.333 nan 8.280 nan 0.000 0.538 121 F N 1.206 121.230 119.950 0.123 0.000 2.367 121 F HA -0.065 4.479 4.527 0.029 0.000 0.298 121 F C 1.723 177.694 175.800 0.284 0.000 1.094 121 F CA 0.335 58.432 58.000 0.162 0.000 1.409 121 F CB -0.255 38.821 39.000 0.127 0.000 1.064 121 F HN -0.127 nan 8.300 nan 0.000 0.528 122 F N -0.663 119.196 119.950 -0.152 0.000 2.259 122 F HA -0.038 4.505 4.527 0.028 0.000 0.298 122 F C 2.078 177.689 175.800 -0.315 0.000 1.088 122 F CA 0.528 58.352 58.000 -0.293 0.000 1.358 122 F CB -1.824 37.056 39.000 -0.201 0.000 1.040 122 F HN -0.025 nan 8.300 nan 0.000 0.505 123 F N 0.166 120.071 119.950 -0.075 0.000 2.367 123 F HA 0.021 4.564 4.527 0.027 0.000 0.298 123 F C 2.402 178.078 175.800 -0.207 0.000 1.094 123 F CA 0.797 58.679 58.000 -0.196 0.000 1.409 123 F CB -0.794 37.979 39.000 -0.378 0.000 1.064 123 F HN -0.065 nan 8.300 nan 0.000 0.528 124 A N 0.411 123.228 122.820 -0.005 0.000 1.841 124 A HA -0.241 4.096 4.320 0.028 0.000 0.216 124 A C 2.215 179.738 177.584 -0.103 0.000 1.199 124 A CA 1.898 53.915 52.037 -0.033 0.000 0.621 124 A CB -0.736 18.280 19.000 0.027 0.000 0.835 124 A HN 0.276 nan 8.150 nan 0.000 0.445 125 K N -1.057 119.195 120.400 -0.248 0.000 2.103 125 K HA -0.144 4.193 4.320 0.028 0.000 0.207 125 K C 1.907 178.415 176.600 -0.153 0.000 1.048 125 K CA 1.472 57.625 56.287 -0.223 0.000 0.930 125 K CB -0.330 31.966 32.500 -0.340 0.000 0.716 125 K HN 0.395 nan 8.250 nan 0.000 0.444 126 L N 1.428 122.552 121.223 -0.166 0.000 2.056 126 L HA -0.131 4.226 4.340 0.028 0.000 0.207 126 L C 1.383 178.203 176.870 -0.083 0.000 1.078 126 L CA 1.724 56.473 54.840 -0.152 0.000 0.749 126 L CB -0.292 41.621 42.059 -0.244 0.000 0.901 126 L HN 0.158 nan 8.230 nan 0.000 0.433 127 N N -1.134 117.558 118.700 -0.014 0.000 2.354 127 N HA -0.147 4.610 4.740 0.028 0.000 0.179 127 N C 2.033 177.595 175.510 0.087 0.000 1.021 127 N CA 1.220 54.329 53.050 0.099 0.000 0.887 127 N CB -0.796 37.779 38.487 0.147 0.000 0.974 127 N HN 0.595 nan 8.380 nan 0.000 0.437 128 c N 1.910 120.526 118.600 0.028 0.000 2.436 128 c HA 0.015 4.601 4.570 0.028 0.000 0.277 128 c C 2.484 176.579 174.090 0.009 0.000 1.241 128 c CA 0.783 57.129 56.329 0.028 0.000 1.721 128 c CB -0.818 41.700 42.510 0.013 0.000 2.043 128 c HN 0.340 nan 8.230 nan 0.000 0.472 129 R N -0.291 120.192 120.500 -0.029 0.000 2.235 129 R HA 0.056 4.413 4.340 0.028 0.000 0.213 129 R C 1.913 178.158 176.300 -0.090 0.000 1.059 129 R CA 0.844 56.916 56.100 -0.046 0.000 0.997 129 R CB -0.248 30.019 30.300 -0.055 0.000 0.884 129 R HN 0.503 nan 8.270 nan 0.000 0.462 130 L N -1.234 119.894 121.223 -0.159 0.000 2.145 130 L HA 0.023 4.380 4.340 0.028 0.000 0.201 130 L C 0.508 177.089 176.870 -0.483 0.000 1.075 130 L CA 1.653 56.262 54.840 -0.386 0.000 0.773 130 L CB 0.224 41.931 42.059 -0.587 0.000 0.936 130 L HN 0.051 nan 8.230 nan 0.000 0.451 131 Y N -0.833 119.480 120.300 0.021 0.000 2.716 131 Y HA 0.402 4.968 4.550 0.027 0.000 0.260 131 Y C 0.340 176.258 175.900 0.029 0.000 1.141 131 Y CA -1.049 57.071 58.100 0.032 0.000 1.168 131 Y CB -0.044 38.437 38.460 0.034 0.000 1.189 131 Y HN -0.174 nan 8.280 nan 0.000 0.549 132 R N 1.852 122.422 120.500 0.116 0.000 2.543 132 R HA 0.274 4.630 4.340 0.028 0.000 0.277 132 R C 0.538 176.886 176.300 0.080 0.000 1.074 132 R CA -0.420 55.734 56.100 0.091 0.000 1.076 132 R CB 0.094 30.430 30.300 0.059 0.000 0.993 132 R HN 0.363 nan 8.270 nan 0.000 0.459 133 K N 1.753 122.196 120.400 0.072 0.000 2.396 133 K HA -0.063 4.273 4.320 0.028 0.000 0.248 133 K C 0.437 177.068 176.600 0.052 0.000 1.076 133 K CA 1.217 57.539 56.287 0.059 0.000 1.162 133 K CB -1.136 31.390 32.500 0.045 0.000 0.743 133 K HN 0.807 nan 8.250 nan 0.000 0.490 134 A N 2.796 125.649 122.820 0.054 0.000 2.598 134 A HA 0.184 4.521 4.320 0.028 0.000 0.239 134 A C 1.366 178.969 177.584 0.032 0.000 1.032 134 A CA 1.038 53.100 52.037 0.042 0.000 0.760 134 A CB 0.057 19.077 19.000 0.035 0.000 0.946 134 A HN 1.119 nan 8.150 nan 0.000 0.512 135 Q N 1.634 121.451 119.800 0.029 0.000 2.353 135 Q HA 0.320 4.677 4.340 0.028 0.000 0.240 135 Q C 0.897 176.911 176.000 0.023 0.000 0.868 135 Q CA 0.753 56.571 55.803 0.025 0.000 0.944 135 Q CB -0.073 28.680 28.738 0.026 0.000 1.104 135 Q HN 0.743 nan 8.270 nan 0.000 0.531 136 K N 1.074 121.487 120.400 0.023 0.000 1.841 136 K HA 0.435 4.772 4.320 0.028 0.000 0.259 136 K C 1.020 177.624 176.600 0.007 0.000 0.999 136 K CA 0.142 56.442 56.287 0.021 0.000 1.053 136 K CB -0.170 32.350 32.500 0.033 0.000 2.249 136 K HN 0.161 nan 8.250 nan 0.000 0.894 137 S N -0.402 115.300 115.700 0.003 0.000 2.540 137 S HA 0.208 4.695 4.470 0.028 0.000 0.218 137 S C 0.521 175.077 174.600 -0.073 0.000 0.977 137 S CA 0.138 58.324 58.200 -0.024 0.000 0.918 137 S CB 0.308 63.502 63.200 -0.009 0.000 0.806 137 S HN 0.359 nan 8.310 nan 0.000 0.496 138 S N 2.696 118.364 115.700 -0.053 0.000 2.415 138 S HA 0.573 5.060 4.470 0.028 0.000 0.313 138 S C 0.017 174.566 174.600 -0.085 0.000 1.067 138 S CA -0.479 57.651 58.200 -0.117 0.000 1.099 138 S CB 0.457 63.662 63.200 0.009 0.000 0.991 138 S HN 0.641 nan 8.310 nan 0.000 0.491 139 K N 2.974 123.266 120.400 -0.181 0.000 2.262 139 K HA 0.574 4.910 4.320 0.028 0.000 0.282 139 K C -0.800 175.780 176.600 -0.034 0.000 1.066 139 K CA -0.563 55.675 56.287 -0.082 0.000 0.901 139 K CB 0.612 33.065 32.500 -0.078 0.000 1.089 139 K HN 0.520 nan 8.250 nan 0.000 0.476 140 L N 3.151 124.448 121.223 0.125 0.000 2.318 140 L HA 0.522 4.878 4.340 0.028 0.000 0.277 140 L C -0.719 176.369 176.870 0.363 0.000 1.008 140 L CA -0.814 54.183 54.840 0.261 0.000 0.846 140 L CB 1.662 43.853 42.059 0.220 0.000 1.220 140 L HN 0.472 nan 8.230 nan 0.000 0.423 141 V N 2.114 122.236 119.914 0.347 0.000 2.417 141 V HA 0.665 4.801 4.120 0.028 0.000 0.291 141 V C 0.391 176.581 176.094 0.160 0.000 1.024 141 V CA -0.631 61.833 62.300 0.274 0.000 0.861 141 V CB 1.177 33.103 31.823 0.171 0.000 0.985 141 V HN 0.763 nan 8.190 nan 0.000 0.436 142 S N 3.450 119.011 115.700 -0.232 0.000 2.584 142 S HA 0.722 5.208 4.470 0.028 0.000 0.273 142 S C 0.201 174.678 174.600 -0.205 0.000 1.311 142 S CA 0.208 58.138 58.200 -0.450 0.000 1.034 142 S CB 1.247 63.750 63.200 -1.161 0.000 0.939 142 S HN 1.898 nan 8.310 nan 0.000 0.513 143 A N 4.337 127.093 122.820 -0.107 0.000 3.082 143 A HA 0.479 4.816 4.320 0.028 0.000 0.328 143 A C -0.679 176.958 177.584 0.087 0.000 1.089 143 A CA -0.825 51.149 52.037 -0.106 0.000 0.802 143 A CB 0.036 18.877 19.000 -0.266 0.000 1.138 143 A HN 0.742 nan 8.150 nan 0.000 0.474 144 N N 1.240 120.017 118.700 0.128 0.000 2.362 144 N HA 0.691 5.447 4.740 0.028 0.000 0.298 144 N C -0.492 175.067 175.510 0.082 0.000 1.048 144 N CA -0.201 52.915 53.050 0.109 0.000 0.858 144 N CB 2.014 40.506 38.487 0.008 0.000 1.218 144 N HN 0.732 nan 8.380 nan 0.000 0.488 145 R N 1.493 121.911 120.500 -0.136 0.000 2.634 145 R HA 0.340 4.697 4.340 0.028 0.000 0.263 145 R C -1.837 174.088 176.300 -0.625 0.000 1.060 145 R CA -0.667 55.123 56.100 -0.516 0.000 0.898 145 R CB 0.933 30.609 30.300 -1.041 0.000 1.253 145 R HN 0.310 nan 8.270 nan 0.000 0.461 146 L N 4.759 125.633 121.223 -0.582 0.000 2.506 146 L HA 0.473 4.830 4.340 0.028 0.000 0.247 146 L C -1.453 175.275 176.870 -0.237 0.000 1.141 146 L CA -0.305 54.303 54.840 -0.387 0.000 0.973 146 L CB 0.363 42.220 42.059 -0.337 0.000 1.319 146 L HN 0.466 nan 8.230 nan 0.000 0.455 147 F N 1.899 121.822 119.950 -0.045 0.000 2.533 147 F HA 0.465 5.008 4.527 0.027 0.000 0.378 147 F C 1.446 177.395 175.800 0.249 0.000 1.070 147 F CA 0.026 58.074 58.000 0.081 0.000 1.172 147 F CB -0.063 39.072 39.000 0.225 0.000 1.085 147 F HN 0.450 nan 8.300 nan 0.000 0.552 148 G N 2.237 111.280 108.800 0.406 0.000 2.491 148 G HA2 0.386 4.363 3.960 0.028 0.000 0.327 148 G HA3 0.386 4.363 3.960 0.028 0.000 0.327 148 G C -1.342 173.624 174.900 0.109 0.000 1.189 148 G CA -0.683 44.614 45.100 0.328 0.000 0.956 148 G HN 0.546 nan 8.290 nan 0.000 0.491 149 D N -1.269 119.169 120.400 0.063 0.000 2.387 149 D HA 0.447 5.104 4.640 0.028 0.000 0.251 149 D C 1.824 178.047 176.300 -0.128 0.000 1.141 149 D CA 0.268 54.206 54.000 -0.105 0.000 0.987 149 D CB 0.947 41.771 40.800 0.039 0.000 1.116 149 D HN 0.413 nan 8.370 nan 0.000 0.491 150 K N 0.212 120.523 120.400 -0.150 0.000 2.281 150 K HA -0.138 4.199 4.320 0.028 0.000 0.203 150 K C 2.034 178.580 176.600 -0.091 0.000 1.046 150 K CA 1.880 58.100 56.287 -0.111 0.000 0.938 150 K CB -1.252 31.185 32.500 -0.106 0.000 0.737 150 K HN 0.450 nan 8.250 nan 0.000 0.458 151 S N -0.005 115.644 115.700 -0.085 0.000 2.442 151 S HA 0.027 4.514 4.470 0.028 0.000 0.236 151 S C 0.820 175.341 174.600 -0.131 0.000 1.007 151 S CA 0.279 58.427 58.200 -0.086 0.000 0.965 151 S CB -0.615 62.547 63.200 -0.063 0.000 0.773 151 S HN 0.498 nan 8.310 nan 0.000 0.504 152 L N 1.741 122.855 121.223 -0.181 0.000 2.326 152 L HA 0.481 4.838 4.340 0.028 0.000 0.278 152 L C -0.212 176.406 176.870 -0.419 0.000 1.092 152 L CA -0.442 54.196 54.840 -0.338 0.000 0.810 152 L CB 1.353 43.133 42.059 -0.464 0.000 1.153 152 L HN 0.046 nan 8.230 nan 0.000 0.439 153 T N 2.132 116.397 114.554 -0.482 0.000 2.861 153 T HA 0.574 4.941 4.350 0.028 0.000 0.287 153 T C -0.666 173.737 174.700 -0.495 0.000 1.003 153 T CA -0.369 61.513 62.100 -0.363 0.000 0.977 153 T CB 1.063 69.840 68.868 -0.152 0.000 0.996 153 T HN 0.095 nan 8.240 nan 0.000 0.448 154 F N 2.585 122.553 119.950 0.030 0.000 2.422 154 F HA 0.390 4.934 4.527 0.028 0.000 0.333 154 F C 1.167 177.004 175.800 0.061 0.000 1.095 154 F CA -1.097 56.963 58.000 0.099 0.000 1.038 154 F CB 0.767 39.858 39.000 0.153 0.000 1.156 154 F HN 0.429 nan 8.300 nan 0.000 0.483 155 N N 1.878 120.690 118.700 0.186 0.000 2.294 155 N HA -0.090 4.666 4.740 0.028 0.000 0.248 155 N C 1.181 176.779 175.510 0.146 0.000 1.242 155 N CA 0.883 53.990 53.050 0.096 0.000 0.848 155 N CB 0.920 39.423 38.487 0.027 0.000 1.084 155 N HN 0.890 nan 8.380 nan 0.000 0.457 156 E N 2.553 122.802 120.200 0.081 0.000 2.086 156 E HA -0.231 4.136 4.350 0.028 0.000 0.200 156 E C 1.766 178.402 176.600 0.060 0.000 1.012 156 E CA 2.472 58.911 56.400 0.065 0.000 0.812 156 E CB -1.387 28.334 29.700 0.034 0.000 0.743 156 E HN 0.849 nan 8.360 nan 0.000 0.453 157 T N -0.494 114.093 114.554 0.055 0.000 2.720 157 T HA -0.139 4.228 4.350 0.028 0.000 0.268 157 T C 1.780 176.528 174.700 0.079 0.000 1.037 157 T CA 1.209 63.336 62.100 0.046 0.000 1.144 157 T CB -0.526 68.360 68.868 0.030 0.000 0.864 157 T HN 0.506 nan 8.240 nan 0.000 0.444 158 Y N 2.606 122.880 120.300 -0.044 0.000 2.002 158 Y HA -0.299 4.268 4.550 0.028 0.000 0.268 158 Y C 2.520 178.350 175.900 -0.117 0.000 1.177 158 Y CA 1.511 59.569 58.100 -0.070 0.000 1.111 158 Y CB -1.020 37.454 38.460 0.023 0.000 0.952 158 Y HN 0.363 nan 8.280 nan 0.000 0.491 159 Q N -0.342 119.426 119.800 -0.053 0.000 1.935 159 Q HA -0.291 4.065 4.340 0.028 0.000 0.212 159 Q C 1.825 177.739 176.000 -0.143 0.000 1.008 159 Q CA 1.807 57.502 55.803 -0.180 0.000 0.868 159 Q CB -0.725 27.966 28.738 -0.079 0.000 0.946 159 Q HN 0.428 nan 8.270 nan 0.000 0.418 160 D N 0.645 121.009 120.400 -0.061 0.000 2.472 160 D HA -0.237 4.420 4.640 0.028 0.000 0.194 160 D C 1.896 178.169 176.300 -0.045 0.000 1.023 160 D CA 1.772 55.749 54.000 -0.038 0.000 0.869 160 D CB -0.527 40.268 40.800 -0.008 0.000 0.997 160 D HN 0.267 nan 8.370 nan 0.000 0.463 161 I N 0.644 121.183 120.570 -0.051 0.000 2.163 161 I HA -0.279 3.908 4.170 0.028 0.000 0.240 161 I C 2.639 178.706 176.117 -0.084 0.000 1.081 161 I CA 1.362 62.637 61.300 -0.041 0.000 1.353 161 I CB -0.466 37.502 38.000 -0.054 0.000 1.054 161 I HN 0.069 nan 8.210 nan 0.000 0.407 162 S N 0.783 116.324 115.700 -0.265 0.000 2.365 162 S HA -0.334 4.153 4.470 0.028 0.000 0.221 162 S C 1.916 176.419 174.600 -0.160 0.000 1.037 162 S CA 1.786 59.763 58.200 -0.371 0.000 1.060 162 S CB -0.806 61.994 63.200 -0.665 0.000 0.974 162 S HN 0.517 nan 8.310 nan 0.000 0.427 163 E N 0.969 121.058 120.200 -0.185 0.000 2.055 163 E HA -0.244 4.123 4.350 0.028 0.000 0.209 163 E C 1.962 178.548 176.600 -0.022 0.000 1.036 163 E CA 1.687 58.024 56.400 -0.104 0.000 0.849 163 E CB -0.522 29.113 29.700 -0.108 0.000 0.767 163 E HN 0.501 nan 8.360 nan 0.000 0.461 164 L N -0.103 121.121 121.223 0.002 0.000 1.915 164 L HA -0.217 4.140 4.340 0.028 0.000 0.225 164 L C 2.409 179.325 176.870 0.076 0.000 1.084 164 L CA 2.047 56.912 54.840 0.041 0.000 0.788 164 L CB -0.797 41.293 42.059 0.053 0.000 0.892 164 L HN 0.177 nan 8.230 nan 0.000 0.434 165 V N -1.335 118.657 119.914 0.131 0.000 2.407 165 V HA -0.283 3.854 4.120 0.028 0.000 0.248 165 V C 2.033 178.153 176.094 0.044 0.000 1.055 165 V CA 1.776 64.154 62.300 0.130 0.000 1.049 165 V CB -0.815 31.151 31.823 0.238 0.000 0.662 165 V HN 0.525 nan 8.190 nan 0.000 0.455 166 Y N 0.414 120.695 120.300 -0.032 0.000 2.466 166 Y HA 0.416 4.983 4.550 0.028 0.000 0.272 166 Y C 1.885 177.736 175.900 -0.081 0.000 1.169 166 Y CA -0.067 57.992 58.100 -0.068 0.000 1.285 166 Y CB -0.544 37.828 38.460 -0.146 0.000 1.078 166 Y HN 0.313 nan 8.280 nan 0.000 0.523 167 G N 1.287 110.118 108.800 0.051 0.000 2.395 167 G HA2 -0.031 3.946 3.960 0.028 0.000 0.292 167 G HA3 -0.031 3.946 3.960 0.028 0.000 0.292 167 G C 0.001 174.895 174.900 -0.010 0.000 0.953 167 G CA 0.462 45.566 45.100 0.006 0.000 1.207 167 G HN 0.642 nan 8.290 nan 0.000 0.503 168 A N 0.021 122.818 122.820 -0.038 0.000 2.556 168 A HA 0.894 5.230 4.320 0.028 0.000 0.294 168 A C -0.155 177.322 177.584 -0.178 0.000 1.091 168 A CA -0.605 51.381 52.037 -0.085 0.000 0.704 168 A CB 1.580 20.510 19.000 -0.116 0.000 1.300 168 A HN 0.436 nan 8.150 nan 0.000 0.406 169 K N 0.362 120.616 120.400 -0.243 0.000 2.166 169 K HA 0.687 5.024 4.320 0.028 0.000 0.245 169 K C -1.133 175.184 176.600 -0.472 0.000 0.967 169 K CA -0.631 55.468 56.287 -0.313 0.000 0.863 169 K CB 1.164 33.516 32.500 -0.246 0.000 1.107 169 K HN 0.612 nan 8.250 nan 0.000 0.436 170 L N 3.711 124.583 121.223 -0.585 0.000 2.701 170 L HA 0.229 4.586 4.340 0.028 0.000 0.237 170 L C -0.192 176.371 176.870 -0.512 0.000 1.204 170 L CA -0.551 53.745 54.840 -0.907 0.000 1.109 170 L CB 0.585 41.510 42.059 -1.891 0.000 1.409 170 L HN 0.490 nan 8.230 nan 0.000 0.428 171 Q N 3.533 123.181 119.800 -0.253 0.000 2.300 171 Q HA 0.171 4.528 4.340 0.028 0.000 0.262 171 Q C -2.280 173.764 176.000 0.074 0.000 1.109 171 Q CA -1.306 54.462 55.803 -0.059 0.000 0.905 171 Q CB 0.762 29.486 28.738 -0.024 0.000 1.280 171 Q HN 0.145 nan 8.270 nan 0.000 0.426 172 P HA 0.057 nan 4.420 nan 0.000 0.269 172 P C -1.174 176.036 177.300 -0.151 0.000 1.263 172 P CA 0.409 63.525 63.100 0.026 0.000 0.813 172 P CB 0.317 32.047 31.700 0.049 0.000 0.868 173 L N 2.986 123.983 121.223 -0.377 0.000 2.356 173 L HA 0.343 4.700 4.340 0.028 0.000 0.277 173 L C 0.588 176.799 176.870 -1.099 0.000 0.996 173 L CA -0.801 53.639 54.840 -0.666 0.000 0.822 173 L CB 1.954 43.605 42.059 -0.679 0.000 1.256 173 L HN 0.209 nan 8.230 nan 0.000 0.413 174 D N 2.595 122.626 120.400 -0.614 0.000 2.356 174 D HA -0.005 4.652 4.640 0.028 0.000 0.272 174 D C 0.038 176.136 176.300 -0.336 0.000 1.337 174 D CA 0.517 54.272 54.000 -0.408 0.000 0.970 174 D CB 0.533 41.213 40.800 -0.200 0.000 1.092 174 D HN 0.293 nan 8.370 nan 0.000 0.516 175 F N 2.275 122.196 119.950 -0.047 0.000 2.680 175 F HA 0.161 4.705 4.527 0.028 0.000 0.290 175 F C 2.207 177.989 175.800 -0.030 0.000 1.114 175 F CA -0.160 57.812 58.000 -0.046 0.000 1.333 175 F CB -0.054 38.919 39.000 -0.044 0.000 1.091 175 F HN 0.179 nan 8.300 nan 0.000 0.606 176 K N 0.360 120.839 120.400 0.132 0.000 2.097 176 K HA -0.085 4.251 4.320 0.028 0.000 0.205 176 K C 1.527 178.155 176.600 0.047 0.000 1.050 176 K CA 1.367 57.699 56.287 0.076 0.000 0.938 176 K CB 0.008 32.534 32.500 0.043 0.000 0.718 176 K HN 0.156 nan 8.250 nan 0.000 0.442 177 E N -0.006 120.210 120.200 0.026 0.000 2.389 177 E HA 0.028 4.395 4.350 0.028 0.000 0.199 177 E C -0.035 176.576 176.600 0.018 0.000 0.978 177 E CA 0.428 56.837 56.400 0.013 0.000 0.912 177 E CB 0.341 30.038 29.700 -0.006 0.000 0.907 177 E HN 0.178 nan 8.360 nan 0.000 0.494 178 N N 0.582 119.301 118.700 0.030 0.000 2.818 178 N HA 0.241 4.998 4.740 0.028 0.000 0.301 178 N C 0.337 175.902 175.510 0.093 0.000 1.821 178 N CA 0.048 53.120 53.050 0.036 0.000 0.930 178 N CB 1.214 39.703 38.487 0.003 0.000 1.263 178 N HN 0.022 nan 8.380 nan 0.000 0.487 179 A N 0.561 123.430 122.820 0.082 0.000 1.837 179 A HA -0.211 4.126 4.320 0.028 0.000 0.216 179 A C 1.862 179.474 177.584 0.047 0.000 1.210 179 A CA 1.629 53.713 52.037 0.078 0.000 0.632 179 A CB -0.282 18.741 19.000 0.038 0.000 0.843 179 A HN 0.366 nan 8.150 nan 0.000 0.448 180 E N -1.046 119.165 120.200 0.020 0.000 2.285 180 E HA 0.080 4.447 4.350 0.028 0.000 0.194 180 E C 2.468 179.070 176.600 0.002 0.000 0.997 180 E CA 1.287 57.686 56.400 -0.001 0.000 0.845 180 E CB -0.330 29.366 29.700 -0.006 0.000 0.782 180 E HN 0.704 nan 8.360 nan 0.000 0.491 181 Q N -0.305 119.503 119.800 0.014 0.000 2.378 181 Q HA 0.117 4.474 4.340 0.028 0.000 0.205 181 Q C 1.917 177.919 176.000 0.004 0.000 0.954 181 Q CA 1.427 57.233 55.803 0.005 0.000 0.901 181 Q CB -0.194 28.544 28.738 0.000 0.000 0.981 181 Q HN 0.108 nan 8.270 nan 0.000 0.483 182 S N -1.089 114.636 115.700 0.040 0.000 2.629 182 S HA 0.182 4.669 4.470 0.028 0.000 0.236 182 S C 1.518 176.137 174.600 0.033 0.000 1.010 182 S CA -0.273 57.955 58.200 0.047 0.000 0.981 182 S CB 0.268 63.514 63.200 0.077 0.000 0.919 182 S HN 0.608 nan 8.310 nan 0.000 0.514 183 R N 1.231 121.721 120.500 -0.015 0.000 2.206 183 R HA 0.259 4.616 4.340 0.028 0.000 0.198 183 R C 1.977 178.237 176.300 -0.067 0.000 0.986 183 R CA 0.973 57.020 56.100 -0.088 0.000 1.029 183 R CB -0.239 30.010 30.300 -0.085 0.000 0.966 183 R HN 0.335 nan 8.270 nan 0.000 0.487 184 A N 1.165 123.961 122.820 -0.040 0.000 1.902 184 A HA -0.078 4.259 4.320 0.028 0.000 0.217 184 A C 2.334 179.911 177.584 -0.011 0.000 1.181 184 A CA 1.671 53.695 52.037 -0.023 0.000 0.623 184 A CB -0.662 18.329 19.000 -0.016 0.000 0.818 184 A HN 0.428 nan 8.150 nan 0.000 0.443 185 A N 0.257 123.054 122.820 -0.037 0.000 1.908 185 A HA -0.141 4.196 4.320 0.028 0.000 0.218 185 A C 2.093 179.661 177.584 -0.026 0.000 1.181 185 A CA 1.583 53.594 52.037 -0.043 0.000 0.627 185 A CB -0.713 18.213 19.000 -0.123 0.000 0.818 185 A HN 0.540 nan 8.150 nan 0.000 0.445 186 I N -0.015 120.471 120.570 -0.140 0.000 2.151 186 I HA -0.321 3.866 4.170 0.028 0.000 0.243 186 I C 1.762 178.051 176.117 0.286 0.000 1.080 186 I CA 1.996 63.318 61.300 0.036 0.000 1.339 186 I CB -0.689 37.300 38.000 -0.019 0.000 1.039 186 I HN 0.358 nan 8.210 nan 0.000 0.409 187 N N 0.727 119.509 118.700 0.136 0.000 2.446 187 N HA -0.049 4.708 4.740 0.028 0.000 0.179 187 N C 1.750 177.311 175.510 0.085 0.000 1.054 187 N CA 1.123 54.232 53.050 0.099 0.000 0.905 187 N CB -0.238 38.261 38.487 0.019 0.000 0.973 187 N HN 0.349 nan 8.380 nan 0.000 0.448 188 K N -0.454 120.015 120.400 0.115 0.000 2.367 188 K HA 0.113 4.450 4.320 0.028 0.000 0.194 188 K C 1.423 178.115 176.600 0.154 0.000 1.027 188 K CA 0.036 56.377 56.287 0.090 0.000 1.075 188 K CB -0.946 31.593 32.500 0.066 0.000 0.845 188 K HN 0.500 nan 8.250 nan 0.000 0.529 189 W N -0.852 120.466 121.300 0.030 0.000 2.699 189 W HA 0.113 4.791 4.660 0.030 0.000 0.265 189 W C 1.311 177.862 176.519 0.053 0.000 1.210 189 W CA 0.373 57.753 57.345 0.059 0.000 1.414 189 W CB 0.453 29.990 29.460 0.128 0.000 1.043 189 W HN -0.078 nan 8.180 nan 0.000 0.599 190 V N 1.232 121.144 119.914 -0.004 0.000 2.261 190 V HA -0.343 3.794 4.120 0.028 0.000 0.246 190 V C 2.622 178.547 176.094 -0.283 0.000 1.047 190 V CA 2.574 64.704 62.300 -0.284 0.000 1.015 190 V CB -1.391 30.445 31.823 0.022 0.000 0.642 190 V HN 0.408 nan 8.190 nan 0.000 0.446 191 S N 0.987 116.594 115.700 -0.155 0.000 2.400 191 S HA -0.290 4.197 4.470 0.028 0.000 0.232 191 S C 2.012 176.492 174.600 -0.201 0.000 1.025 191 S CA 2.013 60.110 58.200 -0.173 0.000 0.993 191 S CB -0.767 62.367 63.200 -0.109 0.000 0.808 191 S HN 0.755 nan 8.310 nan 0.000 0.478 192 N N 1.245 119.838 118.700 -0.179 0.000 2.244 192 N HA -0.110 4.646 4.740 0.028 0.000 0.183 192 N C 1.341 176.719 175.510 -0.220 0.000 1.016 192 N CA 1.132 54.085 53.050 -0.162 0.000 0.866 192 N CB -0.295 38.140 38.487 -0.087 0.000 0.980 192 N HN 0.353 nan 8.380 nan 0.000 0.430 193 K N 0.373 120.571 120.400 -0.336 0.000 2.057 193 K HA -0.042 4.295 4.320 0.028 0.000 0.206 193 K C 1.579 177.998 176.600 -0.303 0.000 1.050 193 K CA 1.482 57.584 56.287 -0.308 0.000 0.935 193 K CB -1.216 31.018 32.500 -0.443 0.000 0.715 193 K HN 0.465 nan 8.250 nan 0.000 0.439 194 T N 0.502 114.782 114.554 -0.457 0.000 3.330 194 T HA 0.078 4.445 4.350 0.028 0.000 0.249 194 T C -0.256 173.859 174.700 -0.975 0.000 0.980 194 T CA -0.346 61.199 62.100 -0.924 0.000 0.920 194 T CB -0.335 68.164 68.868 -0.615 0.000 1.065 194 T HN 0.070 nan 8.240 nan 0.000 0.588 195 E N 0.953 120.837 120.200 -0.526 0.000 2.122 195 E HA -0.265 4.102 4.350 0.028 0.000 0.198 195 E C 1.334 177.796 176.600 -0.230 0.000 1.352 195 E CA 1.051 57.296 56.400 -0.257 0.000 0.705 195 E CB -2.214 27.449 29.700 -0.061 0.000 1.084 195 E HN 1.071 nan 8.360 nan 0.000 0.337 196 G N 0.100 108.765 108.800 -0.225 0.000 2.205 196 G HA2 -0.457 3.520 3.960 0.028 0.000 0.269 196 G HA3 -0.457 3.520 3.960 0.028 0.000 0.269 196 G C 1.199 175.971 174.900 -0.213 0.000 0.977 196 G CA 0.938 45.928 45.100 -0.183 0.000 0.652 196 G HN 0.375 nan 8.290 nan 0.000 0.539 197 R N -0.228 120.106 120.500 -0.278 0.000 2.062 197 R HA 0.161 4.518 4.340 0.028 0.000 0.229 197 R C 1.489 177.611 176.300 -0.295 0.000 1.128 197 R CA 0.932 56.861 56.100 -0.285 0.000 0.960 197 R CB -0.231 29.981 30.300 -0.147 0.000 0.855 197 R HN 0.512 nan 8.270 nan 0.000 0.432 198 I N 1.380 121.819 120.570 -0.219 0.000 2.315 198 I HA 0.081 4.268 4.170 0.028 0.000 0.291 198 I C 0.798 176.843 176.117 -0.120 0.000 1.006 198 I CA -0.047 61.174 61.300 -0.132 0.000 1.265 198 I CB 1.960 39.937 38.000 -0.039 0.000 1.387 198 I HN -0.001 nan 8.210 nan 0.000 0.475 199 T N 2.302 116.793 114.554 -0.106 0.000 3.087 199 T HA 0.023 4.390 4.350 0.028 0.000 0.237 199 T C 0.364 175.028 174.700 -0.060 0.000 0.990 199 T CA 0.358 62.407 62.100 -0.085 0.000 1.160 199 T CB 0.026 68.837 68.868 -0.095 0.000 0.923 199 T HN 0.615 nan 8.240 nan 0.000 0.442 200 D N 2.654 123.017 120.400 -0.063 0.000 3.168 200 D HA 0.313 4.970 4.640 0.028 0.000 0.255 200 D C 1.417 177.667 176.300 -0.084 0.000 1.314 200 D CA -0.163 53.795 54.000 -0.070 0.000 0.900 200 D CB -0.221 40.539 40.800 -0.066 0.000 1.072 200 D HN 0.127 nan 8.370 nan 0.000 0.487 201 V N -0.397 119.478 119.914 -0.064 0.000 2.222 201 V HA -0.282 3.855 4.120 0.028 0.000 0.252 201 V C 1.120 177.034 176.094 -0.300 0.000 1.060 201 V CA 1.281 63.544 62.300 -0.062 0.000 1.027 201 V CB -0.815 31.029 31.823 0.035 0.000 0.644 201 V HN 0.366 nan 8.190 nan 0.000 0.448 202 I N 1.481 121.794 120.570 -0.429 0.000 2.377 202 I HA 0.339 4.526 4.170 0.028 0.000 0.293 202 I C -1.196 174.709 176.117 -0.352 0.000 0.987 202 I CA -1.822 59.040 61.300 -0.730 0.000 1.185 202 I CB 1.443 39.051 38.000 -0.653 0.000 1.341 202 I HN 0.112 nan 8.210 nan 0.000 0.455 203 P HA 0.082 nan 4.420 nan 0.000 0.236 203 P C 1.060 178.320 177.300 -0.068 0.000 1.160 203 P CA 0.291 63.320 63.100 -0.118 0.000 0.688 203 P CB 0.273 31.941 31.700 -0.053 0.000 1.193 204 S N -1.259 114.429 115.700 -0.020 0.000 2.483 204 S HA 0.161 4.648 4.470 0.028 0.000 0.221 204 S C 0.733 175.342 174.600 0.014 0.000 1.030 204 S CA 0.572 58.771 58.200 -0.002 0.000 0.925 204 S CB -0.618 62.590 63.200 0.012 0.000 0.795 204 S HN 0.487 nan 8.310 nan 0.000 0.511 205 E N 0.239 120.463 120.200 0.039 0.000 2.235 205 E HA 0.790 5.157 4.350 0.028 0.000 0.252 205 E C -0.422 176.227 176.600 0.081 0.000 0.886 205 E CA -0.250 56.186 56.400 0.060 0.000 0.767 205 E CB 1.016 30.766 29.700 0.083 0.000 1.205 205 E HN 0.595 nan 8.360 nan 0.000 0.421 206 A N 1.495 124.341 122.820 0.043 0.000 3.434 206 A HA 0.814 5.151 4.320 0.028 0.000 0.247 206 A C -0.561 177.024 177.584 0.001 0.000 1.075 206 A CA -0.664 51.396 52.037 0.038 0.000 0.737 206 A CB 0.139 19.114 19.000 -0.043 0.000 1.412 206 A HN 0.719 nan 8.150 nan 0.000 0.691 207 I N 2.342 122.868 120.570 -0.074 0.000 2.907 207 I HA -0.031 4.155 4.170 0.028 0.000 0.285 207 I C 0.485 176.542 176.117 -0.100 0.000 1.189 207 I CA 0.471 61.662 61.300 -0.181 0.000 1.376 207 I CB -1.063 36.680 38.000 -0.429 0.000 1.420 207 I HN 0.672 nan 8.210 nan 0.000 0.544 208 N N 5.449 124.124 118.700 -0.041 0.000 3.117 208 N HA 0.260 5.017 4.740 0.028 0.000 0.332 208 N C 0.751 176.284 175.510 0.040 0.000 1.385 208 N CA -0.648 52.406 53.050 0.007 0.000 0.683 208 N CB -0.018 38.483 38.487 0.022 0.000 1.272 208 N HN 0.505 nan 8.380 nan 0.000 0.522 209 E N 0.044 120.275 120.200 0.052 0.000 2.474 209 E HA 0.046 4.413 4.350 0.028 0.000 0.194 209 E C 0.035 176.676 176.600 0.069 0.000 1.041 209 E CA 0.290 56.731 56.400 0.069 0.000 0.874 209 E CB -0.209 29.524 29.700 0.054 0.000 0.914 209 E HN 0.537 nan 8.360 nan 0.000 0.498 210 L N 1.399 122.662 121.223 0.066 0.000 3.029 210 L HA 0.418 4.775 4.340 0.028 0.000 0.231 210 L C -0.336 176.582 176.870 0.080 0.000 1.327 210 L CA -0.278 54.617 54.840 0.093 0.000 1.166 210 L CB 0.369 42.490 42.059 0.103 0.000 1.532 210 L HN -0.177 nan 8.230 nan 0.000 0.473 211 T N -0.866 113.701 114.554 0.023 0.000 3.031 211 T HA 0.337 4.704 4.350 0.028 0.000 0.305 211 T C 0.766 175.437 174.700 -0.048 0.000 0.985 211 T CA -0.396 61.666 62.100 -0.063 0.000 1.008 211 T CB 2.585 71.370 68.868 -0.138 0.000 1.005 211 T HN -0.043 nan 8.240 nan 0.000 0.444 212 V N 3.381 123.179 119.914 -0.192 0.000 2.423 212 V HA 0.416 4.553 4.120 0.028 0.000 0.233 212 V C 0.604 176.710 176.094 0.021 0.000 1.067 212 V CA 0.348 62.568 62.300 -0.133 0.000 1.073 212 V CB -0.165 31.439 31.823 -0.364 0.000 0.715 212 V HN 0.592 nan 8.190 nan 0.000 0.485 213 L N 0.796 121.979 121.223 -0.068 0.000 2.334 213 L HA 0.610 4.967 4.340 0.028 0.000 0.276 213 L C -1.237 175.642 176.870 0.016 0.000 1.014 213 L CA -0.621 54.248 54.840 0.048 0.000 0.815 213 L CB 2.145 44.210 42.059 0.010 0.000 1.268 213 L HN 0.108 nan 8.230 nan 0.000 0.428 214 V N 2.930 122.918 119.914 0.123 0.000 2.495 214 V HA 0.450 4.587 4.120 0.028 0.000 0.298 214 V C -0.542 175.589 176.094 0.061 0.000 1.031 214 V CA -0.668 61.710 62.300 0.130 0.000 0.871 214 V CB 1.888 33.878 31.823 0.279 0.000 0.988 214 V HN 0.512 nan 8.190 nan 0.000 0.432 215 L N 5.706 126.922 121.223 -0.013 0.000 2.337 215 L HA 0.640 4.997 4.340 0.028 0.000 0.269 215 L C -0.675 176.180 176.870 -0.025 0.000 1.018 215 L CA -0.003 54.763 54.840 -0.122 0.000 0.876 215 L CB 1.210 43.120 42.059 -0.248 0.000 1.236 215 L HN 0.544 nan 8.230 nan 0.000 0.436 216 V N 4.788 124.698 119.914 -0.006 0.000 2.394 216 V HA 0.552 4.689 4.120 0.028 0.000 0.282 216 V C -0.286 175.914 176.094 0.176 0.000 1.031 216 V CA -0.590 61.822 62.300 0.186 0.000 0.881 216 V CB 1.328 33.369 31.823 0.363 0.000 0.982 216 V HN 0.883 nan 8.190 nan 0.000 0.451 217 N N 2.123 120.963 118.700 0.235 0.000 2.312 217 N HA 0.739 5.496 4.740 0.028 0.000 0.296 217 N C -0.827 174.901 175.510 0.362 0.000 1.193 217 N CA -0.745 52.440 53.050 0.225 0.000 0.773 217 N CB 2.416 40.989 38.487 0.143 0.000 1.435 217 N HN 0.513 nan 8.380 nan 0.000 0.484 218 T N 0.255 114.996 114.554 0.312 0.000 3.841 218 T HA 0.303 4.670 4.350 0.028 0.000 0.428 218 T C -1.785 173.079 174.700 0.272 0.000 1.447 218 T CA -0.597 61.714 62.100 0.352 0.000 1.135 218 T CB 0.031 69.039 68.868 0.234 0.000 1.389 218 T HN 0.503 nan 8.240 nan 0.000 0.461 219 I N 4.663 125.451 120.570 0.363 0.000 2.392 219 I HA 0.499 4.686 4.170 0.028 0.000 0.295 219 I C -0.953 175.513 176.117 0.581 0.000 0.985 219 I CA -0.971 60.549 61.300 0.366 0.000 1.221 219 I CB 1.516 39.637 38.000 0.202 0.000 1.366 219 I HN 0.626 nan 8.210 nan 0.000 0.467 220 Y N 7.465 127.981 120.300 0.360 0.000 2.326 220 Y HA 0.496 5.062 4.550 0.027 0.000 0.331 220 Y C -1.536 174.591 175.900 0.379 0.000 0.962 220 Y CA -1.136 57.170 58.100 0.343 0.000 1.167 220 Y CB 1.274 39.838 38.460 0.173 0.000 1.148 220 Y HN 0.420 nan 8.280 nan 0.000 0.463 221 F N 6.904 126.728 119.950 -0.210 0.000 2.495 221 F HA 0.657 5.200 4.527 0.027 0.000 0.327 221 F C -1.403 174.048 175.800 -0.582 0.000 1.103 221 F CA -0.813 57.030 58.000 -0.262 0.000 0.949 221 F CB 1.284 40.319 39.000 0.058 0.000 1.142 221 F HN 0.478 nan 8.300 nan 0.000 0.457 222 K N 4.546 124.103 120.400 -1.405 0.000 2.601 222 K HA 0.697 5.034 4.320 0.028 0.000 0.249 222 K C -1.251 174.612 176.600 -1.229 0.000 0.966 222 K CA -0.614 55.001 56.287 -1.121 0.000 0.827 222 K CB 1.521 33.621 32.500 -0.667 0.000 1.178 222 K HN 0.977 nan 8.250 nan 0.000 0.437 223 G N 2.886 110.996 108.800 -1.151 0.000 2.677 223 G HA2 0.525 4.502 3.960 0.028 0.000 0.291 223 G HA3 0.525 4.502 3.960 0.028 0.000 0.291 223 G C -1.908 172.793 174.900 -0.331 0.000 1.435 223 G CA -0.827 43.811 45.100 -0.770 0.000 0.826 223 G HN 0.432 nan 8.290 nan 0.000 0.491 224 L N 0.289 121.502 121.223 -0.018 0.000 2.329 224 L HA 0.462 4.819 4.340 0.028 0.000 0.279 224 L C -0.123 176.966 176.870 0.364 0.000 1.014 224 L CA -0.750 54.148 54.840 0.096 0.000 0.814 224 L CB 1.789 43.889 42.059 0.067 0.000 1.257 224 L HN 0.666 nan 8.230 nan 0.000 0.424 225 W N 2.821 124.300 121.300 0.299 0.000 2.364 225 W HA -0.078 4.591 4.660 0.015 0.000 0.343 225 W C 1.574 178.164 176.519 0.119 0.000 1.237 225 W CA -0.084 57.337 57.345 0.127 0.000 1.319 225 W CB 0.633 30.153 29.460 0.100 0.000 1.179 225 W HN 0.612 nan 8.180 nan 0.000 0.578 226 K N 0.855 121.476 120.400 0.368 0.000 2.116 226 K HA -0.111 4.226 4.320 0.028 0.000 0.203 226 K C 1.056 177.737 176.600 0.135 0.000 1.052 226 K CA 1.235 57.647 56.287 0.209 0.000 0.952 226 K CB -0.012 32.576 32.500 0.147 0.000 0.729 226 K HN 0.242 nan 8.250 nan 0.000 0.446 227 S N 1.240 117.009 115.700 0.116 0.000 2.217 227 S HA 0.248 4.734 4.470 0.028 0.000 0.168 227 S C -1.139 173.448 174.600 -0.022 0.000 1.526 227 S CA -0.749 57.448 58.200 -0.004 0.000 1.150 227 S CB 0.040 63.176 63.200 -0.106 0.000 1.158 227 S HN 0.178 nan 8.310 nan 0.000 0.473 228 K N 1.648 122.127 120.400 0.133 0.000 2.591 228 K HA 0.035 4.372 4.320 0.028 0.000 0.280 228 K C -0.386 176.265 176.600 0.084 0.000 0.964 228 K CA 0.760 57.191 56.287 0.240 0.000 1.014 228 K CB 0.210 32.852 32.500 0.237 0.000 0.877 228 K HN 0.393 nan 8.250 nan 0.000 0.502 229 F N 0.070 120.079 119.950 0.099 0.000 2.380 229 F HA 0.189 4.732 4.527 0.026 0.000 0.321 229 F C 1.005 176.848 175.800 0.072 0.000 1.103 229 F CA -0.365 57.659 58.000 0.040 0.000 1.067 229 F CB 1.580 40.600 39.000 0.033 0.000 1.265 229 F HN 0.335 nan 8.300 nan 0.000 0.517 230 S N 2.175 118.032 115.700 0.262 0.000 2.442 230 S HA 0.359 4.846 4.470 0.028 0.000 0.297 230 S C -1.895 172.808 174.600 0.171 0.000 1.131 230 S CA -1.705 56.602 58.200 0.178 0.000 1.092 230 S CB 1.187 64.461 63.200 0.123 0.000 0.998 230 S HN 0.252 nan 8.310 nan 0.000 0.478 231 P HA -0.161 nan 4.420 nan 0.000 0.216 231 P C 0.962 178.312 177.300 0.085 0.000 1.153 231 P CA 1.386 64.543 63.100 0.096 0.000 0.858 231 P CB 0.063 31.808 31.700 0.074 0.000 0.789 232 E N -0.702 119.545 120.200 0.079 0.000 2.147 232 E HA -0.204 4.163 4.350 0.028 0.000 0.199 232 E C 1.456 178.100 176.600 0.073 0.000 1.005 232 E CA 1.088 57.528 56.400 0.066 0.000 0.810 232 E CB -0.607 29.127 29.700 0.057 0.000 0.736 232 E HN 0.404 nan 8.360 nan 0.000 0.460 233 N N 0.390 119.156 118.700 0.110 0.000 2.422 233 N HA -0.026 4.731 4.740 0.028 0.000 0.181 233 N C 0.207 175.795 175.510 0.130 0.000 1.080 233 N CA 0.392 53.517 53.050 0.124 0.000 0.893 233 N CB 0.178 38.802 38.487 0.229 0.000 0.973 233 N HN -0.006 nan 8.380 nan 0.000 0.456 234 T N 2.989 117.619 114.554 0.125 0.000 2.902 234 T HA 0.097 4.464 4.350 0.028 0.000 0.301 234 T C 0.694 175.440 174.700 0.076 0.000 1.012 234 T CA 0.120 62.284 62.100 0.107 0.000 1.151 234 T CB 0.341 69.252 68.868 0.072 0.000 0.946 234 T HN 0.294 nan 8.240 nan 0.000 0.542 235 R N 2.114 122.663 120.500 0.082 0.000 2.515 235 R HA 0.384 4.740 4.340 0.028 0.000 0.291 235 R C -1.089 175.248 176.300 0.062 0.000 1.046 235 R CA -1.049 55.086 56.100 0.058 0.000 0.914 235 R CB 1.304 31.628 30.300 0.039 0.000 1.191 235 R HN 0.405 nan 8.270 nan 0.000 0.435 236 K N 2.255 122.682 120.400 0.044 0.000 2.473 236 K HA -0.084 4.253 4.320 0.028 0.000 0.277 236 K C -0.344 176.281 176.600 0.041 0.000 1.052 236 K CA 1.134 57.445 56.287 0.040 0.000 1.114 236 K CB 0.473 32.988 32.500 0.026 0.000 0.869 236 K HN 0.596 nan 8.250 nan 0.000 0.481 237 E N 2.864 123.094 120.200 0.050 0.000 2.458 237 E HA 0.272 4.639 4.350 0.028 0.000 0.278 237 E C -1.038 175.572 176.600 0.016 0.000 1.004 237 E CA -0.812 55.612 56.400 0.039 0.000 0.823 237 E CB 1.193 30.931 29.700 0.065 0.000 1.396 237 E HN 0.325 nan 8.360 nan 0.000 0.463 238 L N 2.774 123.971 121.223 -0.043 0.000 2.361 238 L HA 0.250 4.607 4.340 0.028 0.000 0.278 238 L C -0.300 176.418 176.870 -0.254 0.000 1.113 238 L CA -0.035 54.680 54.840 -0.208 0.000 0.849 238 L CB 0.037 41.861 42.059 -0.390 0.000 1.155 238 L HN 0.420 nan 8.230 nan 0.000 0.452 239 F N 3.989 123.739 119.950 -0.332 0.000 2.420 239 F HA 0.356 4.900 4.527 0.027 0.000 0.342 239 F C -0.622 174.974 175.800 -0.341 0.000 1.113 239 F CA -0.504 57.375 58.000 -0.203 0.000 1.059 239 F CB 0.854 39.820 39.000 -0.057 0.000 1.128 239 F HN 0.200 nan 8.300 nan 0.000 0.475 240 Y N 5.567 125.595 120.300 -0.454 0.000 2.593 240 Y HA 0.335 4.903 4.550 0.030 0.000 0.331 240 Y C 0.173 175.955 175.900 -0.197 0.000 0.986 240 Y CA -0.982 56.987 58.100 -0.218 0.000 1.262 240 Y CB 0.411 38.754 38.460 -0.195 0.000 1.098 240 Y HN 0.469 nan 8.280 nan 0.000 0.506 241 K N 0.711 121.219 120.400 0.180 0.000 2.188 241 K HA 0.307 4.644 4.320 0.028 0.000 0.246 241 K C 1.169 177.844 176.600 0.125 0.000 1.026 241 K CA 0.286 56.714 56.287 0.235 0.000 0.871 241 K CB 0.447 33.081 32.500 0.223 0.000 1.042 241 K HN 0.652 nan 8.250 nan 0.000 0.509 242 A N 1.184 124.070 122.820 0.109 0.000 1.969 242 A HA -0.189 4.148 4.320 0.028 0.000 0.218 242 A C 1.659 179.271 177.584 0.048 0.000 1.169 242 A CA 2.001 54.077 52.037 0.064 0.000 0.635 242 A CB -0.882 18.150 19.000 0.054 0.000 0.810 242 A HN 0.930 nan 8.150 nan 0.000 0.445 243 D N -2.638 117.794 120.400 0.053 0.000 2.144 243 D HA 0.261 4.918 4.640 0.028 0.000 0.200 243 D C 1.332 177.657 176.300 0.041 0.000 0.978 243 D CA 1.740 55.764 54.000 0.040 0.000 0.833 243 D CB -0.147 40.675 40.800 0.038 0.000 0.961 243 D HN 0.582 nan 8.370 nan 0.000 0.470 244 G N -0.620 108.215 108.800 0.058 0.000 3.709 244 G HA2 -0.185 3.791 3.960 0.028 0.000 0.196 244 G HA3 -0.185 3.791 3.960 0.028 0.000 0.196 244 G C -0.057 174.901 174.900 0.097 0.000 1.177 244 G CA -0.187 44.951 45.100 0.062 0.000 0.906 244 G HN 0.284 nan 8.290 nan 0.000 0.416 245 E N 1.596 121.844 120.200 0.080 0.000 2.458 245 E HA 0.372 4.739 4.350 0.028 0.000 0.264 245 E C 0.512 177.167 176.600 0.091 0.000 1.097 245 E CA 0.945 57.392 56.400 0.078 0.000 0.973 245 E CB 0.632 30.363 29.700 0.052 0.000 0.963 245 E HN 0.537 nan 8.360 nan 0.000 0.451 246 S N 0.094 115.818 115.700 0.040 0.000 2.745 246 S HA 0.635 5.122 4.470 0.028 0.000 0.292 246 S C -0.265 174.304 174.600 -0.052 0.000 1.127 246 S CA -0.960 57.183 58.200 -0.095 0.000 1.007 246 S CB 1.749 64.792 63.200 -0.262 0.000 1.165 246 S HN 0.669 nan 8.310 nan 0.000 0.544 247 c N 0.200 118.744 118.600 -0.093 0.000 3.302 247 c HA 0.682 5.269 4.570 0.028 0.000 0.347 247 c C -0.585 173.497 174.090 -0.013 0.000 1.218 247 c CA -0.526 55.797 56.329 -0.009 0.000 1.234 247 c CB 1.328 43.890 42.510 0.086 0.000 1.551 247 c HN 0.961 nan 8.230 nan 0.000 0.501 248 S N 2.695 118.392 115.700 -0.006 0.000 2.464 248 S HA 0.696 5.183 4.470 0.028 0.000 0.313 248 S C -0.043 174.564 174.600 0.011 0.000 1.078 248 S CA 0.218 58.418 58.200 0.000 0.000 1.096 248 S CB -0.229 62.969 63.200 -0.003 0.000 1.032 248 S HN 1.284 nan 8.310 nan 0.000 0.498 249 A N 3.732 126.577 122.820 0.042 0.000 2.320 249 A HA 0.701 5.038 4.320 0.028 0.000 0.334 249 A C 0.265 177.885 177.584 0.061 0.000 1.147 249 A CA -0.718 51.347 52.037 0.046 0.000 0.820 249 A CB 1.027 20.082 19.000 0.092 0.000 1.218 249 A HN 0.661 nan 8.150 nan 0.000 0.482 250 S N 1.739 117.469 115.700 0.050 0.000 3.072 250 S HA 0.217 4.704 4.470 0.028 0.000 0.306 250 S C 0.024 174.666 174.600 0.070 0.000 1.207 250 S CA -0.132 58.098 58.200 0.049 0.000 1.008 250 S CB -0.763 62.452 63.200 0.025 0.000 1.390 250 S HN 0.588 nan 8.310 nan 0.000 0.523 251 M N 4.494 124.156 119.600 0.104 0.000 2.217 251 M HA 0.304 4.801 4.480 0.028 0.000 0.352 251 M C -0.313 176.066 176.300 0.131 0.000 1.376 251 M CA 0.241 55.629 55.300 0.147 0.000 1.107 251 M CB -0.144 32.571 32.600 0.192 0.000 1.723 251 M HN 0.478 nan 8.290 nan 0.000 0.461 252 M N 4.193 123.835 119.600 0.071 0.000 2.444 252 M HA 0.410 4.906 4.480 0.028 0.000 0.319 252 M C -1.125 175.334 176.300 0.266 0.000 1.183 252 M CA -0.633 54.688 55.300 0.034 0.000 1.032 252 M CB 1.462 33.810 32.600 -0.420 0.000 1.569 252 M HN 0.627 nan 8.290 nan 0.000 0.468 253 Y N 1.223 121.677 120.300 0.258 0.000 2.524 253 Y HA 0.551 5.114 4.550 0.021 0.000 0.347 253 Y C -1.234 174.754 175.900 0.148 0.000 1.005 253 Y CA -0.445 57.741 58.100 0.142 0.000 1.025 253 Y CB 1.807 40.265 38.460 -0.003 0.000 1.275 253 Y HN 0.759 nan 8.280 nan 0.000 0.460 254 Q N 2.652 121.945 119.800 -0.844 0.000 2.736 254 Q HA 0.417 4.773 4.340 0.028 0.000 0.273 254 Q C -2.267 173.330 176.000 -0.671 0.000 0.948 254 Q CA -0.996 54.407 55.803 -0.666 0.000 0.854 254 Q CB 1.701 30.062 28.738 -0.628 0.000 1.569 254 Q HN 0.709 nan 8.270 nan 0.000 0.405 255 E N 0.164 120.120 120.200 -0.407 0.000 2.207 255 E HA 0.885 5.252 4.350 0.028 0.000 0.270 255 E C -0.568 175.911 176.600 -0.201 0.000 0.927 255 E CA -0.309 55.937 56.400 -0.257 0.000 0.799 255 E CB 2.189 31.781 29.700 -0.180 0.000 1.172 255 E HN 0.860 nan 8.360 nan 0.000 0.404 256 G N 1.155 109.844 108.800 -0.186 0.000 2.340 256 G HA2 0.267 4.244 3.960 0.028 0.000 0.299 256 G HA3 0.267 4.244 3.960 0.028 0.000 0.299 256 G C -1.605 172.965 174.900 -0.550 0.000 1.291 256 G CA -0.966 43.885 45.100 -0.415 0.000 0.841 256 G HN 0.317 nan 8.290 nan 0.000 0.500 257 K N 0.402 120.324 120.400 -0.796 0.000 2.354 257 K HA 0.658 4.995 4.320 0.028 0.000 0.257 257 K C -1.413 174.716 176.600 -0.784 0.000 1.062 257 K CA -0.413 55.520 56.287 -0.590 0.000 0.971 257 K CB 0.078 32.358 32.500 -0.367 0.000 1.305 257 K HN 0.230 nan 8.250 nan 0.000 0.449 258 F N 1.453 121.305 119.950 -0.163 0.000 2.561 258 F HA 0.502 5.045 4.527 0.026 0.000 0.321 258 F C 0.467 176.215 175.800 -0.087 0.000 1.065 258 F CA -1.073 56.838 58.000 -0.149 0.000 0.934 258 F CB 1.436 40.311 39.000 -0.209 0.000 1.215 258 F HN 0.188 nan 8.300 nan 0.000 0.471 259 R N 1.207 121.787 120.500 0.134 0.000 2.537 259 R HA 0.308 4.664 4.340 0.028 0.000 0.280 259 R C -1.426 174.964 176.300 0.150 0.000 1.058 259 R CA -0.011 56.149 56.100 0.100 0.000 1.057 259 R CB 0.450 30.788 30.300 0.064 0.000 0.973 259 R HN 0.685 nan 8.270 nan 0.000 0.438 260 Y N 0.989 121.274 120.300 -0.024 0.000 2.609 260 Y HA 0.539 5.105 4.550 0.027 0.000 0.336 260 Y C -1.599 174.278 175.900 -0.039 0.000 1.129 260 Y CA -1.355 56.715 58.100 -0.050 0.000 1.040 260 Y CB 1.761 40.187 38.460 -0.056 0.000 1.310 260 Y HN 0.504 nan 8.280 nan 0.000 0.460 261 R N 3.153 123.355 120.500 -0.497 0.000 2.536 261 R HA 0.414 4.770 4.340 0.028 0.000 0.269 261 R C -2.029 173.882 176.300 -0.649 0.000 1.113 261 R CA -0.698 55.155 56.100 -0.413 0.000 0.948 261 R CB 1.348 31.537 30.300 -0.185 0.000 1.237 261 R HN 0.831 nan 8.270 nan 0.000 0.441 262 R N 3.478 123.756 120.500 -0.371 0.000 2.196 262 R HA 0.387 4.744 4.340 0.028 0.000 0.340 262 R C -0.080 176.083 176.300 -0.229 0.000 1.043 262 R CA -0.352 55.583 56.100 -0.275 0.000 0.883 262 R CB 0.593 30.859 30.300 -0.056 0.000 1.078 262 R HN 0.519 nan 8.270 nan 0.000 0.462 263 V N 0.532 120.247 119.914 -0.332 0.000 3.234 263 V HA 0.701 4.838 4.120 0.028 0.000 0.317 263 V C 0.287 176.277 176.094 -0.174 0.000 1.147 263 V CA -1.251 60.869 62.300 -0.301 0.000 1.037 263 V CB 1.355 32.797 31.823 -0.635 0.000 1.148 263 V HN 0.818 nan 8.190 nan 0.000 0.455 264 A N 0.795 123.588 122.820 -0.045 0.000 2.610 264 A HA 0.089 4.426 4.320 0.028 0.000 0.250 264 A C 0.880 178.470 177.584 0.009 0.000 0.978 264 A CA 1.418 53.473 52.037 0.030 0.000 0.827 264 A CB -1.180 17.899 19.000 0.131 0.000 0.867 264 A HN 1.444 nan 8.150 nan 0.000 0.495 265 E N 0.573 120.778 120.200 0.008 0.000 2.694 265 E HA -0.247 4.120 4.350 0.028 0.000 0.272 265 E C 0.945 177.532 176.600 -0.021 0.000 1.040 265 E CA 1.293 57.696 56.400 0.004 0.000 0.809 265 E CB -1.812 27.906 29.700 0.030 0.000 1.389 265 E HN 2.503 nan 8.360 nan 0.000 0.413 266 G N -0.293 108.481 108.800 -0.042 0.000 2.143 266 G HA2 -0.324 3.653 3.960 0.028 0.000 0.248 266 G HA3 -0.324 3.653 3.960 0.028 0.000 0.248 266 G C 0.238 175.085 174.900 -0.088 0.000 0.991 266 G CA 0.699 45.766 45.100 -0.054 0.000 0.689 266 G HN 0.255 nan 8.290 nan 0.000 0.522 267 T N 1.302 115.776 114.554 -0.133 0.000 2.743 267 T HA 0.527 4.893 4.350 0.028 0.000 0.293 267 T C 0.254 174.771 174.700 -0.305 0.000 0.945 267 T CA -0.037 61.942 62.100 -0.202 0.000 1.030 267 T CB 1.345 70.085 68.868 -0.213 0.000 0.912 267 T HN 0.406 nan 8.240 nan 0.000 0.483 268 Q N 1.996 121.654 119.800 -0.236 0.000 2.271 268 Q HA 0.572 4.929 4.340 0.028 0.000 0.258 268 Q C -0.965 174.936 176.000 -0.165 0.000 0.936 268 Q CA -0.785 54.869 55.803 -0.250 0.000 0.909 268 Q CB 2.028 30.768 28.738 0.004 0.000 1.253 268 Q HN 0.378 nan 8.270 nan 0.000 0.440 269 V N 4.031 123.734 119.914 -0.352 0.000 2.378 269 V HA 0.330 4.467 4.120 0.028 0.000 0.288 269 V C -0.909 175.054 176.094 -0.218 0.000 1.016 269 V CA -0.727 61.452 62.300 -0.202 0.000 0.840 269 V CB 1.388 33.054 31.823 -0.260 0.000 0.994 269 V HN 0.541 nan 8.190 nan 0.000 0.431 270 L N 4.584 125.706 121.223 -0.170 0.000 2.329 270 L HA 0.679 5.036 4.340 0.028 0.000 0.279 270 L C -0.259 176.497 176.870 -0.191 0.000 1.014 270 L CA -0.188 54.467 54.840 -0.309 0.000 0.814 270 L CB 1.775 43.267 42.059 -0.945 0.000 1.257 270 L HN 0.794 nan 8.230 nan 0.000 0.424 271 E N 4.995 125.122 120.200 -0.122 0.000 2.129 271 E HA 0.465 4.831 4.350 0.028 0.000 0.268 271 E C -1.688 174.859 176.600 -0.089 0.000 0.900 271 E CA -0.460 55.911 56.400 -0.049 0.000 0.755 271 E CB 0.919 30.635 29.700 0.026 0.000 1.117 271 E HN 0.740 nan 8.360 nan 0.000 0.410 272 L N 7.557 128.694 121.223 -0.144 0.000 2.313 272 L HA 0.454 4.811 4.340 0.028 0.000 0.273 272 L C -2.172 174.643 176.870 -0.092 0.000 1.028 272 L CA -2.122 52.570 54.840 -0.246 0.000 0.871 272 L CB 0.993 42.669 42.059 -0.639 0.000 1.242 272 L HN 0.446 nan 8.230 nan 0.000 0.434 273 P HA 0.281 nan 4.420 nan 0.000 0.277 273 P C -0.843 176.535 177.300 0.129 0.000 1.240 273 P CA -0.201 62.961 63.100 0.102 0.000 0.798 273 P CB 0.931 32.713 31.700 0.137 0.000 0.979 274 F N -0.032 120.124 119.950 0.343 0.000 2.457 274 F HA 0.389 4.931 4.527 0.025 0.000 0.330 274 F C 1.414 177.338 175.800 0.206 0.000 1.069 274 F CA -0.808 57.384 58.000 0.320 0.000 1.009 274 F CB 0.659 39.841 39.000 0.303 0.000 1.276 274 F HN 0.053 nan 8.300 nan 0.000 0.492 275 K N 0.823 121.451 120.400 0.381 0.000 2.395 275 K HA 0.342 4.679 4.320 0.028 0.000 0.283 275 K C 0.620 177.332 176.600 0.186 0.000 1.068 275 K CA 1.052 57.471 56.287 0.221 0.000 1.039 275 K CB -0.298 32.297 32.500 0.158 0.000 0.924 275 K HN 0.869 nan 8.250 nan 0.000 0.468 276 G N 2.502 111.393 108.800 0.151 0.000 3.288 276 G HA2 -0.192 3.785 3.960 0.028 0.000 0.195 276 G HA3 -0.192 3.785 3.960 0.028 0.000 0.195 276 G C 0.102 175.070 174.900 0.115 0.000 1.093 276 G CA 0.013 45.185 45.100 0.119 0.000 0.852 276 G HN 0.751 nan 8.290 nan 0.000 0.453 277 D N 0.784 121.276 120.400 0.153 0.000 2.876 277 D HA -0.162 4.495 4.640 0.028 0.000 0.196 277 D C 1.030 177.407 176.300 0.128 0.000 1.014 277 D CA 1.518 55.600 54.000 0.136 0.000 1.012 277 D CB -1.148 39.705 40.800 0.089 0.000 1.080 277 D HN 0.681 nan 8.370 nan 0.000 0.438 278 D N 0.650 121.129 120.400 0.131 0.000 2.301 278 D HA 0.016 4.673 4.640 0.028 0.000 0.206 278 D C 1.062 177.432 176.300 0.117 0.000 0.979 278 D CA 0.335 54.395 54.000 0.101 0.000 0.874 278 D CB 0.566 41.409 40.800 0.071 0.000 0.968 278 D HN 0.303 nan 8.370 nan 0.000 0.510 279 I N 1.438 122.118 120.570 0.184 0.000 2.418 279 I HA 0.232 4.418 4.170 0.028 0.000 0.287 279 I C -0.048 176.318 176.117 0.415 0.000 1.008 279 I CA -0.438 60.982 61.300 0.200 0.000 1.104 279 I CB 2.090 40.164 38.000 0.124 0.000 1.264 279 I HN -0.040 nan 8.210 nan 0.000 0.438 280 T N 2.867 117.635 114.554 0.357 0.000 2.858 280 T HA 0.729 5.096 4.350 0.028 0.000 0.285 280 T C -0.595 174.359 174.700 0.424 0.000 1.052 280 T CA -0.937 61.400 62.100 0.395 0.000 1.009 280 T CB 2.141 71.137 68.868 0.213 0.000 1.241 280 T HN 0.540 nan 8.240 nan 0.000 0.542 281 M N 2.196 121.991 119.600 0.325 0.000 2.093 281 M HA 0.629 5.126 4.480 0.028 0.000 0.297 281 M C -1.954 174.501 176.300 0.258 0.000 0.938 281 M CA -0.649 54.877 55.300 0.377 0.000 0.920 281 M CB 1.301 34.204 32.600 0.504 0.000 1.517 281 M HN 0.539 nan 8.290 nan 0.000 0.427 282 V N 5.948 126.045 119.914 0.305 0.000 2.481 282 V HA 0.528 4.665 4.120 0.028 0.000 0.286 282 V C -0.231 176.073 176.094 0.348 0.000 1.042 282 V CA -0.661 61.790 62.300 0.252 0.000 0.928 282 V CB 1.427 33.376 31.823 0.210 0.000 0.986 282 V HN 0.826 nan 8.190 nan 0.000 0.462 283 L N 5.114 126.486 121.223 0.248 0.000 2.341 283 L HA 0.602 4.959 4.340 0.028 0.000 0.278 283 L C -0.910 176.171 176.870 0.353 0.000 1.005 283 L CA -0.657 54.388 54.840 0.342 0.000 0.818 283 L CB 1.956 44.160 42.059 0.241 0.000 1.259 283 L HN 0.407 nan 8.230 nan 0.000 0.418 284 I N 4.614 125.434 120.570 0.417 0.000 2.355 284 I HA 0.353 4.540 4.170 0.028 0.000 0.288 284 I C -0.542 175.736 176.117 0.268 0.000 0.999 284 I CA -0.490 60.999 61.300 0.315 0.000 1.163 284 I CB 1.560 39.801 38.000 0.402 0.000 1.316 284 I HN 0.391 nan 8.210 nan 0.000 0.454 285 L N 10.212 131.508 121.223 0.122 0.000 2.342 285 L HA 0.679 5.036 4.340 0.028 0.000 0.276 285 L C -2.539 174.290 176.870 -0.068 0.000 0.997 285 L CA -1.419 53.413 54.840 -0.013 0.000 0.838 285 L CB 1.999 43.830 42.059 -0.381 0.000 1.224 285 L HN 0.266 nan 8.230 nan 0.000 0.416 286 P HA 0.269 nan 4.420 nan 0.000 0.282 286 P C -1.259 176.004 177.300 -0.061 0.000 1.259 286 P CA -0.727 62.356 63.100 -0.028 0.000 0.826 286 P CB 0.892 32.608 31.700 0.028 0.000 1.064 287 K N 1.939 122.302 120.400 -0.060 0.000 2.344 287 K HA 0.051 4.388 4.320 0.028 0.000 0.260 287 K C -1.889 174.669 176.600 -0.069 0.000 0.988 287 K CA -0.911 55.334 56.287 -0.070 0.000 0.909 287 K CB -1.053 31.414 32.500 -0.055 0.000 0.968 287 K HN 0.156 nan 8.250 nan 0.000 0.505 288 P HA -0.194 nan 4.420 nan 0.000 0.215 288 P C 0.676 177.931 177.300 -0.075 0.000 1.157 288 P CA 1.477 64.516 63.100 -0.101 0.000 0.868 288 P CB 0.072 31.691 31.700 -0.135 0.000 0.788 289 E N 0.210 120.372 120.200 -0.063 0.000 2.035 289 E HA -0.199 4.168 4.350 0.028 0.000 0.204 289 E C 1.037 177.620 176.600 -0.028 0.000 1.025 289 E CA 1.310 57.683 56.400 -0.044 0.000 0.835 289 E CB -0.803 28.874 29.700 -0.037 0.000 0.764 289 E HN 0.205 nan 8.360 nan 0.000 0.457 290 K N 0.996 121.384 120.400 -0.020 0.000 2.401 290 K HA 0.103 4.439 4.320 0.028 0.000 0.278 290 K C -0.258 176.345 176.600 0.005 0.000 1.018 290 K CA -0.046 56.240 56.287 -0.002 0.000 0.981 290 K CB 1.042 33.547 32.500 0.008 0.000 0.933 290 K HN -0.035 nan 8.250 nan 0.000 0.477 291 S N 3.272 118.981 115.700 0.015 0.000 2.580 291 S HA 0.086 4.572 4.470 0.028 0.000 0.274 291 S C 0.916 175.542 174.600 0.045 0.000 1.329 291 S CA -0.750 57.464 58.200 0.022 0.000 1.036 291 S CB 0.659 63.871 63.200 0.019 0.000 0.919 291 S HN 0.657 nan 8.310 nan 0.000 0.515 292 L N 5.612 126.867 121.223 0.053 0.000 2.156 292 L HA 0.192 4.549 4.340 0.028 0.000 0.208 292 L C 2.328 179.250 176.870 0.087 0.000 1.095 292 L CA 2.244 57.134 54.840 0.084 0.000 0.770 292 L CB -1.196 40.917 42.059 0.089 0.000 0.914 292 L HN 0.836 nan 8.230 nan 0.000 0.439 293 A N -0.035 122.819 122.820 0.057 0.000 1.903 293 A HA -0.282 4.055 4.320 0.028 0.000 0.219 293 A C 2.322 179.934 177.584 0.047 0.000 1.191 293 A CA 2.247 54.309 52.037 0.040 0.000 0.638 293 A CB -0.603 18.407 19.000 0.017 0.000 0.823 293 A HN 0.524 nan 8.150 nan 0.000 0.451 294 K N -0.542 119.887 120.400 0.049 0.000 2.097 294 K HA -0.074 4.263 4.320 0.028 0.000 0.206 294 K C 1.930 178.582 176.600 0.087 0.000 1.049 294 K CA 1.441 57.761 56.287 0.055 0.000 0.933 294 K CB -0.413 32.116 32.500 0.048 0.000 0.717 294 K HN 0.418 nan 8.250 nan 0.000 0.442 295 V N 1.887 121.873 119.914 0.121 0.000 2.307 295 V HA -0.205 3.932 4.120 0.028 0.000 0.245 295 V C 2.057 178.254 176.094 0.173 0.000 1.045 295 V CA 1.671 64.082 62.300 0.185 0.000 1.024 295 V CB -0.529 31.437 31.823 0.239 0.000 0.651 295 V HN 0.332 nan 8.190 nan 0.000 0.449 296 E N 0.479 120.776 120.200 0.163 0.000 2.051 296 E HA -0.243 4.124 4.350 0.028 0.000 0.192 296 E C 2.266 178.931 176.600 0.107 0.000 0.991 296 E CA 1.234 57.743 56.400 0.181 0.000 0.799 296 E CB -0.257 29.556 29.700 0.188 0.000 0.748 296 E HN 0.554 nan 8.360 nan 0.000 0.449 297 K N 0.923 121.360 120.400 0.061 0.000 2.074 297 K HA -0.196 4.141 4.320 0.028 0.000 0.209 297 K C 1.969 178.583 176.600 0.023 0.000 1.048 297 K CA 1.514 57.816 56.287 0.025 0.000 0.926 297 K CB -0.095 32.412 32.500 0.011 0.000 0.713 297 K HN 0.175 nan 8.250 nan 0.000 0.444 298 E N 0.595 120.817 120.200 0.037 0.000 2.435 298 E HA 0.023 4.390 4.350 0.028 0.000 0.195 298 E C 0.145 176.721 176.600 -0.040 0.000 1.029 298 E CA -0.188 56.219 56.400 0.013 0.000 0.865 298 E CB 0.158 29.884 29.700 0.044 0.000 0.833 298 E HN 0.189 nan 8.360 nan 0.000 0.510 299 L N 2.311 123.518 121.223 -0.026 0.000 2.615 299 L HA -0.012 4.344 4.340 0.028 0.000 0.271 299 L C -0.172 176.636 176.870 -0.104 0.000 1.183 299 L CA 0.709 55.491 54.840 -0.097 0.000 0.933 299 L CB 0.323 42.402 42.059 0.034 0.000 1.199 299 L HN 0.051 nan 8.230 nan 0.000 0.487 300 T N 5.112 119.553 114.554 -0.188 0.000 2.907 300 T HA 0.308 4.675 4.350 0.028 0.000 0.292 300 T C -1.824 172.773 174.700 -0.173 0.000 1.043 300 T CA -1.100 60.916 62.100 -0.141 0.000 1.003 300 T CB 2.246 71.032 68.868 -0.137 0.000 1.084 300 T HN 0.285 nan 8.240 nan 0.000 0.483 301 P HA -0.136 nan 4.420 nan 0.000 0.216 301 P C 1.119 178.327 177.300 -0.153 0.000 1.157 301 P CA 1.269 64.292 63.100 -0.129 0.000 0.880 301 P CB 0.273 31.915 31.700 -0.097 0.000 0.791 302 E N -0.654 119.466 120.200 -0.132 0.000 2.023 302 E HA -0.143 4.223 4.350 0.028 0.000 0.196 302 E C 2.104 178.587 176.600 -0.195 0.000 1.003 302 E CA 1.023 57.352 56.400 -0.119 0.000 0.809 302 E CB -1.539 28.111 29.700 -0.084 0.000 0.755 302 E HN -0.042 nan 8.360 nan 0.000 0.449 303 V N 0.755 120.496 119.914 -0.288 0.000 2.231 303 V HA -0.293 3.844 4.120 0.028 0.000 0.250 303 V C 2.286 177.883 176.094 -0.828 0.000 1.058 303 V CA 1.927 63.904 62.300 -0.539 0.000 1.022 303 V CB -0.593 30.869 31.823 -0.601 0.000 0.640 303 V HN 0.230 nan 8.190 nan 0.000 0.445 304 L N -0.226 120.588 121.223 -0.682 0.000 2.013 304 L HA -0.251 4.105 4.340 0.028 0.000 0.212 304 L C 2.490 179.230 176.870 -0.216 0.000 1.073 304 L CA 2.474 57.020 54.840 -0.489 0.000 0.753 304 L CB -0.870 40.973 42.059 -0.360 0.000 0.890 304 L HN 0.442 nan 8.230 nan 0.000 0.432 305 Q N -0.417 119.284 119.800 -0.164 0.000 2.084 305 Q HA -0.164 4.192 4.340 0.028 0.000 0.202 305 Q C 2.211 178.221 176.000 0.017 0.000 0.978 305 Q CA 2.371 58.142 55.803 -0.054 0.000 0.844 305 Q CB -0.319 28.398 28.738 -0.035 0.000 0.898 305 Q HN 0.636 nan 8.270 nan 0.000 0.426 306 E N -0.552 119.656 120.200 0.012 0.000 2.077 306 E HA -0.199 4.168 4.350 0.028 0.000 0.193 306 E C 1.580 178.309 176.600 0.215 0.000 0.989 306 E CA 1.445 57.903 56.400 0.097 0.000 0.800 306 E CB -1.376 28.380 29.700 0.093 0.000 0.746 306 E HN 0.583 nan 8.360 nan 0.000 0.452 307 W N 0.578 121.856 121.300 -0.037 0.000 2.317 307 W HA -0.126 4.551 4.660 0.028 0.000 0.318 307 W C 2.394 178.879 176.519 -0.056 0.000 1.227 307 W CA 1.333 58.647 57.345 -0.051 0.000 1.269 307 W CB -1.276 28.143 29.460 -0.067 0.000 1.155 307 W HN 0.283 nan 8.180 nan 0.000 0.484 308 L N -0.408 120.923 121.223 0.180 0.000 2.042 308 L HA -0.245 4.112 4.340 0.028 0.000 0.210 308 L C 2.202 179.111 176.870 0.065 0.000 1.076 308 L CA 1.588 56.476 54.840 0.079 0.000 0.749 308 L CB -0.948 41.130 42.059 0.032 0.000 0.893 308 L HN -0.075 nan 8.230 nan 0.000 0.432 309 D N -0.108 120.336 120.400 0.074 0.000 2.117 309 D HA -0.218 4.439 4.640 0.028 0.000 0.197 309 D C 2.040 178.369 176.300 0.049 0.000 0.987 309 D CA 1.137 55.172 54.000 0.058 0.000 0.829 309 D CB -0.066 40.770 40.800 0.059 0.000 0.961 309 D HN 0.362 nan 8.370 nan 0.000 0.460 310 E N 0.076 120.309 120.200 0.055 0.000 2.209 310 E HA -0.112 4.255 4.350 0.028 0.000 0.196 310 E C 0.379 176.991 176.600 0.020 0.000 0.993 310 E CA 0.062 56.482 56.400 0.034 0.000 0.819 310 E CB 0.005 29.722 29.700 0.028 0.000 0.745 310 E HN 0.267 nan 8.360 nan 0.000 0.477 311 L N 1.743 122.976 121.223 0.017 0.000 2.578 311 L HA -0.025 4.332 4.340 0.028 0.000 0.279 311 L C 0.131 177.025 176.870 0.040 0.000 1.227 311 L CA 0.406 55.261 54.840 0.024 0.000 0.900 311 L CB -0.038 42.035 42.059 0.023 0.000 1.144 311 L HN 0.041 nan 8.230 nan 0.000 0.496 312 E N 2.569 122.804 120.200 0.060 0.000 2.290 312 E HA 0.233 4.599 4.350 0.028 0.000 0.274 312 E C -1.043 175.583 176.600 0.044 0.000 0.889 312 E CA -0.624 55.802 56.400 0.044 0.000 0.760 312 E CB 1.345 31.068 29.700 0.038 0.000 1.206 312 E HN 0.461 nan 8.360 nan 0.000 0.419 313 E N 3.560 123.769 120.200 0.014 0.000 2.568 313 E HA 0.014 4.381 4.350 0.028 0.000 0.262 313 E C -0.286 176.299 176.600 -0.025 0.000 0.961 313 E CA 0.842 57.234 56.400 -0.014 0.000 0.945 313 E CB 0.516 30.190 29.700 -0.044 0.000 0.924 313 E HN 0.439 nan 8.360 nan 0.000 0.467 314 M N 2.504 122.075 119.600 -0.048 0.000 2.682 314 M HA 0.271 4.768 4.480 0.028 0.000 0.272 314 M C -1.746 174.481 176.300 -0.120 0.000 1.232 314 M CA -0.702 54.551 55.300 -0.078 0.000 0.849 314 M CB 2.140 34.693 32.600 -0.078 0.000 1.695 314 M HN 0.420 nan 8.290 nan 0.000 0.481 315 M N 4.684 124.206 119.600 -0.129 0.000 2.061 315 M HA 0.441 4.938 4.480 0.028 0.000 0.346 315 M C -1.263 174.953 176.300 -0.139 0.000 1.112 315 M CA -0.447 54.770 55.300 -0.139 0.000 1.021 315 M CB 0.442 32.965 32.600 -0.127 0.000 1.530 315 M HN 0.597 nan 8.290 nan 0.000 0.437 316 L N 2.380 123.530 121.223 -0.122 0.000 2.277 316 L HA 0.885 5.242 4.340 0.028 0.000 0.254 316 L C -0.683 176.125 176.870 -0.102 0.000 1.044 316 L CA -1.070 53.687 54.840 -0.137 0.000 0.842 316 L CB 0.909 42.827 42.059 -0.235 0.000 1.422 316 L HN 0.222 nan 8.230 nan 0.000 0.422 317 V N 0.632 120.486 119.914 -0.100 0.000 2.539 317 V HA 0.666 4.803 4.120 0.028 0.000 0.292 317 V C -0.345 175.664 176.094 -0.143 0.000 1.045 317 V CA -0.597 61.603 62.300 -0.166 0.000 0.945 317 V CB 1.751 33.540 31.823 -0.057 0.000 0.993 317 V HN 0.542 nan 8.190 nan 0.000 0.464 318 V N 3.875 123.609 119.914 -0.300 0.000 2.483 318 V HA 0.455 4.592 4.120 0.028 0.000 0.297 318 V C -1.160 174.891 176.094 -0.071 0.000 1.027 318 V CA -0.646 61.573 62.300 -0.135 0.000 0.855 318 V CB 1.738 33.381 31.823 -0.301 0.000 0.995 318 V HN 0.990 nan 8.190 nan 0.000 0.424 319 H N 4.784 123.959 119.070 0.175 0.000 2.638 319 H HA 0.691 5.262 4.556 0.026 0.000 0.317 319 H C -0.295 175.130 175.328 0.162 0.000 1.006 319 H CA -0.312 55.860 56.048 0.207 0.000 1.222 319 H CB 1.367 31.259 29.762 0.216 0.000 1.419 319 H HN 0.642 nan 8.280 nan 0.000 0.489 320 M N 5.334 125.059 119.600 0.208 0.000 2.204 320 M HA 0.457 4.954 4.480 0.028 0.000 0.293 320 M C -3.096 173.254 176.300 0.084 0.000 0.994 320 M CA -2.027 53.337 55.300 0.105 0.000 0.925 320 M CB 2.434 35.039 32.600 0.008 0.000 1.577 320 M HN 0.275 nan 8.290 nan 0.000 0.439 321 P HA 0.225 nan 4.420 nan 0.000 0.275 321 P C -1.341 176.088 177.300 0.214 0.000 1.228 321 P CA -0.071 63.167 63.100 0.231 0.000 0.786 321 P CB 0.543 32.446 31.700 0.337 0.000 0.927 322 R N 2.307 122.841 120.500 0.057 0.000 2.582 322 R HA 0.571 4.928 4.340 0.028 0.000 0.271 322 R C 0.129 176.458 176.300 0.049 0.000 1.078 322 R CA -0.029 56.025 56.100 -0.077 0.000 1.127 322 R CB -0.014 30.225 30.300 -0.102 0.000 1.038 322 R HN 0.511 nan 8.270 nan 0.000 0.500 323 F N -1.932 117.994 119.950 -0.040 0.000 2.686 323 F HA 0.575 5.122 4.527 0.034 0.000 0.311 323 F C -0.898 174.804 175.800 -0.162 0.000 1.128 323 F CA -1.433 56.509 58.000 -0.097 0.000 0.946 323 F CB 1.771 40.714 39.000 -0.094 0.000 1.336 323 F HN 0.275 nan 8.300 nan 0.000 0.457 324 R N 2.720 123.257 120.500 0.062 0.000 2.539 324 R HA 0.643 5.000 4.340 0.028 0.000 0.295 324 R C -1.991 174.204 176.300 -0.175 0.000 1.138 324 R CA -0.477 55.542 56.100 -0.136 0.000 0.936 324 R CB 1.356 31.634 30.300 -0.036 0.000 1.182 324 R HN 0.849 nan 8.270 nan 0.000 0.459 325 I N 1.831 122.174 120.570 -0.378 0.000 2.404 325 I HA 0.450 4.637 4.170 0.028 0.000 0.293 325 I C 0.062 176.030 176.117 -0.248 0.000 0.992 325 I CA -0.666 60.484 61.300 -0.251 0.000 1.149 325 I CB 1.971 39.867 38.000 -0.173 0.000 1.315 325 I HN 0.543 nan 8.210 nan 0.000 0.446 326 E N 3.647 123.901 120.200 0.090 0.000 2.255 326 E HA 0.566 4.933 4.350 0.028 0.000 0.256 326 E C -1.707 175.017 176.600 0.207 0.000 0.887 326 E CA -0.790 55.819 56.400 0.348 0.000 0.782 326 E CB 1.547 31.524 29.700 0.462 0.000 1.214 326 E HN 0.634 nan 8.360 nan 0.000 0.417 327 D N 0.737 121.256 120.400 0.198 0.000 2.696 327 D HA 0.543 5.200 4.640 0.028 0.000 0.251 327 D C -0.066 176.071 176.300 -0.272 0.000 1.188 327 D CA -0.148 53.803 54.000 -0.081 0.000 0.876 327 D CB 1.943 42.691 40.800 -0.087 0.000 1.334 327 D HN 0.540 nan 8.370 nan 0.000 0.540 328 G N 1.223 109.818 108.800 -0.343 0.000 2.348 328 G HA2 0.542 4.519 3.960 0.028 0.000 0.312 328 G HA3 0.542 4.519 3.960 0.028 0.000 0.312 328 G C -0.935 173.752 174.900 -0.354 0.000 1.126 328 G CA -0.404 44.569 45.100 -0.212 0.000 0.865 328 G HN 0.249 nan 8.290 nan 0.000 0.474 329 F N 0.990 121.118 119.950 0.296 0.000 2.460 329 F HA 0.459 5.003 4.527 0.027 0.000 0.341 329 F C 0.570 176.658 175.800 0.481 0.000 1.130 329 F CA -0.835 57.396 58.000 0.385 0.000 0.962 329 F CB 2.619 41.893 39.000 0.457 0.000 1.171 329 F HN 0.357 nan 8.300 nan 0.000 0.436 330 S N 4.504 120.538 115.700 0.557 0.000 2.488 330 S HA 0.415 4.901 4.470 0.028 0.000 0.310 330 S C 1.009 175.782 174.600 0.288 0.000 1.093 330 S CA -0.529 57.851 58.200 0.300 0.000 1.129 330 S CB 0.038 63.465 63.200 0.378 0.000 0.989 330 S HN 0.669 nan 8.310 nan 0.000 0.479 331 L N 4.187 125.580 121.223 0.283 0.000 2.141 331 L HA 0.016 4.373 4.340 0.028 0.000 0.209 331 L C 2.936 180.008 176.870 0.337 0.000 1.094 331 L CA 1.326 56.388 54.840 0.371 0.000 0.763 331 L CB -1.262 41.041 42.059 0.406 0.000 0.908 331 L HN 0.662 nan 8.230 nan 0.000 0.437 332 K N 1.085 121.685 120.400 0.332 0.000 2.026 332 K HA -0.426 3.910 4.320 0.028 0.000 0.225 332 K C 1.959 178.707 176.600 0.247 0.000 0.925 332 K CA 2.777 59.353 56.287 0.482 0.000 1.000 332 K CB -1.754 30.988 32.500 0.403 0.000 0.806 332 K HN 0.582 nan 8.250 nan 0.000 0.500 333 E N -0.103 120.172 120.200 0.125 0.000 2.086 333 E HA -0.313 4.053 4.350 0.028 0.000 0.200 333 E C 2.537 179.104 176.600 -0.054 0.000 1.012 333 E CA 2.058 58.457 56.400 -0.002 0.000 0.812 333 E CB -0.075 29.648 29.700 0.039 0.000 0.743 333 E HN 0.732 nan 8.360 nan 0.000 0.453 334 Q N -0.215 119.585 119.800 -0.000 0.000 2.096 334 Q HA -0.114 4.242 4.340 0.028 0.000 0.197 334 Q C 2.424 178.337 176.000 -0.144 0.000 0.964 334 Q CA 0.861 56.594 55.803 -0.117 0.000 0.838 334 Q CB 0.087 28.720 28.738 -0.174 0.000 0.906 334 Q HN 0.312 nan 8.270 nan 0.000 0.444 335 L N 0.308 121.561 121.223 0.051 0.000 2.056 335 L HA -0.212 4.145 4.340 0.028 0.000 0.207 335 L C 3.022 179.855 176.870 -0.061 0.000 1.078 335 L CA 1.778 56.644 54.840 0.042 0.000 0.749 335 L CB -1.102 41.042 42.059 0.142 0.000 0.901 335 L HN 0.293 nan 8.230 nan 0.000 0.433 336 Q N 0.186 119.892 119.800 -0.157 0.000 2.077 336 Q HA -0.354 4.003 4.340 0.028 0.000 0.206 336 Q C 1.926 177.764 176.000 -0.271 0.000 0.989 336 Q CA 2.345 57.895 55.803 -0.421 0.000 0.853 336 Q CB -1.309 26.818 28.738 -1.018 0.000 0.907 336 Q HN 0.559 nan 8.270 nan 0.000 0.418 337 D N -0.811 119.446 120.400 -0.239 0.000 2.218 337 D HA -0.071 4.586 4.640 0.028 0.000 0.204 337 D C 1.820 177.987 176.300 -0.223 0.000 0.976 337 D CA 1.356 55.236 54.000 -0.200 0.000 0.853 337 D CB -0.165 40.533 40.800 -0.171 0.000 0.939 337 D HN 0.618 nan 8.370 nan 0.000 0.481 338 M N -1.660 117.779 119.600 -0.268 0.000 2.349 338 M HA 0.131 4.628 4.480 0.028 0.000 0.266 338 M C 1.332 177.543 176.300 -0.148 0.000 1.076 338 M CA 1.338 56.492 55.300 -0.244 0.000 1.126 338 M CB 0.605 33.044 32.600 -0.269 0.000 1.392 338 M HN 0.228 nan 8.290 nan 0.000 0.440 339 G N 0.120 108.848 108.800 -0.120 0.000 2.507 339 G HA2 -0.074 3.903 3.960 0.028 0.000 0.205 339 G HA3 -0.074 3.903 3.960 0.028 0.000 0.205 339 G C -0.648 174.234 174.900 -0.029 0.000 0.996 339 G CA -0.740 44.316 45.100 -0.073 0.000 0.776 339 G HN 0.203 nan 8.290 nan 0.000 0.532 340 L N 2.627 123.848 121.223 -0.003 0.000 2.315 340 L HA 0.678 5.035 4.340 0.028 0.000 0.278 340 L C 1.089 178.104 176.870 0.241 0.000 1.088 340 L CA -0.086 54.831 54.840 0.128 0.000 0.899 340 L CB 1.098 43.266 42.059 0.180 0.000 1.277 340 L HN 0.022 nan 8.230 nan 0.000 0.431 341 V N 1.334 121.366 119.914 0.196 0.000 3.151 341 V HA 0.091 4.228 4.120 0.028 0.000 0.241 341 V C 1.503 177.794 176.094 0.328 0.000 1.173 341 V CA 0.374 62.820 62.300 0.244 0.000 1.154 341 V CB -0.289 31.570 31.823 0.060 0.000 0.898 341 V HN 0.496 nan 8.190 nan 0.000 0.473 342 D N 1.610 122.126 120.400 0.193 0.000 2.203 342 D HA -0.185 4.471 4.640 0.028 0.000 0.199 342 D C 2.008 178.385 176.300 0.129 0.000 0.997 342 D CA 1.452 55.532 54.000 0.135 0.000 0.863 342 D CB -0.389 40.459 40.800 0.079 0.000 0.928 342 D HN 0.359 nan 8.370 nan 0.000 0.458 343 L N -0.683 120.619 121.223 0.131 0.000 2.131 343 L HA -0.156 4.200 4.340 0.028 0.000 0.210 343 L C 1.996 178.812 176.870 -0.091 0.000 1.092 343 L CA 0.726 55.570 54.840 0.006 0.000 0.759 343 L CB -0.396 41.627 42.059 -0.060 0.000 0.903 343 L HN -0.001 nan 8.230 nan 0.000 0.435 344 F N -0.286 119.713 119.950 0.082 0.000 2.022 344 F HA -0.102 4.441 4.527 0.028 0.000 0.293 344 F C 1.953 177.768 175.800 0.025 0.000 1.142 344 F CA 0.947 58.986 58.000 0.065 0.000 1.177 344 F CB -0.830 38.199 39.000 0.048 0.000 0.982 344 F HN -0.164 nan 8.300 nan 0.000 0.473 345 S N 2.064 117.884 115.700 0.200 0.000 2.515 345 S HA 0.053 4.539 4.470 0.028 0.000 0.285 345 S C -1.676 172.933 174.600 0.016 0.000 1.265 345 S CA -1.324 56.915 58.200 0.065 0.000 1.079 345 S CB 0.599 63.830 63.200 0.052 0.000 0.877 345 S HN -0.135 nan 8.310 nan 0.000 0.493 346 P HA 0.044 nan 4.420 nan 0.000 0.223 346 P C 1.374 178.657 177.300 -0.028 0.000 1.151 346 P CA 1.322 64.370 63.100 -0.086 0.000 0.787 346 P CB -0.053 31.422 31.700 -0.374 0.000 0.788 347 E N 1.103 121.283 120.200 -0.033 0.000 2.204 347 E HA -0.193 4.174 4.350 0.028 0.000 0.194 347 E C 1.677 178.280 176.600 0.005 0.000 0.989 347 E CA 1.443 57.836 56.400 -0.013 0.000 0.824 347 E CB -1.141 28.549 29.700 -0.015 0.000 0.756 347 E HN 0.445 nan 8.360 nan 0.000 0.477 348 K N -0.119 120.291 120.400 0.017 0.000 2.354 348 K HA 0.193 4.530 4.320 0.028 0.000 0.194 348 K C 1.254 177.873 176.600 0.031 0.000 1.045 348 K CA 0.416 56.718 56.287 0.026 0.000 1.026 348 K CB 0.723 33.245 32.500 0.036 0.000 0.866 348 K HN 0.131 nan 8.250 nan 0.000 0.530 349 S N 2.653 118.375 115.700 0.037 0.000 2.898 349 S HA 0.001 4.488 4.470 0.028 0.000 0.324 349 S C -0.155 174.457 174.600 0.020 0.000 1.171 349 S CA -0.050 58.173 58.200 0.039 0.000 1.288 349 S CB -0.209 63.028 63.200 0.062 0.000 1.490 349 S HN 0.023 nan 8.310 nan 0.000 0.570 350 K N 5.335 125.740 120.400 0.009 0.000 2.184 350 K HA 0.246 4.583 4.320 0.028 0.000 0.259 350 K C -0.696 175.888 176.600 -0.027 0.000 1.119 350 K CA -0.005 56.277 56.287 -0.008 0.000 0.991 350 K CB 0.242 32.739 32.500 -0.005 0.000 1.522 350 K HN 0.599 nan 8.250 nan 0.000 0.405 351 L N 5.105 126.301 121.223 -0.045 0.000 2.408 351 L HA 0.281 4.638 4.340 0.028 0.000 0.257 351 L C -1.425 175.370 176.870 -0.124 0.000 1.053 351 L CA -1.374 53.413 54.840 -0.088 0.000 0.922 351 L CB 1.588 43.599 42.059 -0.081 0.000 1.261 351 L HN 0.151 nan 8.230 nan 0.000 0.458 352 P HA 0.002 nan 4.420 nan 0.000 0.240 352 P C 1.372 178.548 177.300 -0.207 0.000 1.190 352 P CA 0.481 63.497 63.100 -0.139 0.000 0.781 352 P CB 0.630 32.269 31.700 -0.102 0.000 0.931 353 G N 1.381 109.979 108.800 -0.337 0.000 2.433 353 G HA2 -0.131 3.846 3.960 0.028 0.000 0.216 353 G HA3 -0.131 3.846 3.960 0.028 0.000 0.216 353 G C 0.628 175.269 174.900 -0.432 0.000 1.186 353 G CA 0.331 45.105 45.100 -0.544 0.000 0.779 353 G HN 0.223 nan 8.290 nan 0.000 0.543 354 I N 1.681 122.018 120.570 -0.389 0.000 2.436 354 I HA 0.268 4.455 4.170 0.028 0.000 0.289 354 I C -0.133 175.852 176.117 -0.220 0.000 1.083 354 I CA -0.343 60.810 61.300 -0.246 0.000 1.372 354 I CB 1.300 39.208 38.000 -0.153 0.000 1.408 354 I HN -0.077 nan 8.210 nan 0.000 0.516 355 V N 3.804 123.580 119.914 -0.229 0.000 2.513 355 V HA 0.952 5.088 4.120 0.028 0.000 0.299 355 V C 0.200 176.179 176.094 -0.191 0.000 1.035 355 V CA -0.792 61.405 62.300 -0.171 0.000 0.889 355 V CB 1.162 32.909 31.823 -0.126 0.000 0.988 355 V HN 0.802 nan 8.190 nan 0.000 0.440 356 A N 1.921 124.657 122.820 -0.139 0.000 2.386 356 A HA 0.817 5.154 4.320 0.028 0.000 0.308 356 A C 0.693 178.226 177.584 -0.086 0.000 1.128 356 A CA -0.380 51.582 52.037 -0.125 0.000 0.789 356 A CB 1.670 20.607 19.000 -0.105 0.000 1.325 356 A HN 0.875 nan 8.150 nan 0.000 0.437 357 E N 0.811 120.967 120.200 -0.073 0.000 1.997 357 E HA -0.035 4.332 4.350 0.028 0.000 0.201 357 E C 1.359 177.934 176.600 -0.041 0.000 1.011 357 E CA 2.464 58.832 56.400 -0.054 0.000 0.847 357 E CB -0.365 29.307 29.700 -0.046 0.000 0.787 357 E HN 0.758 nan 8.360 nan 0.000 0.472 358 G N -1.483 107.297 108.800 -0.032 0.000 3.899 358 G HA2 0.534 4.511 3.960 0.028 0.000 0.293 358 G HA3 0.534 4.511 3.960 0.028 0.000 0.293 358 G C -0.117 174.774 174.900 -0.015 0.000 1.054 358 G CA 0.251 45.337 45.100 -0.022 0.000 0.846 358 G HN 0.402 nan 8.290 nan 0.000 0.525 359 R N -0.377 120.113 120.500 -0.016 0.000 2.912 359 R HA 0.805 5.162 4.340 0.028 0.000 0.262 359 R C -1.617 174.682 176.300 -0.002 0.000 1.057 359 R CA -0.718 55.381 56.100 -0.001 0.000 0.981 359 R CB 1.255 31.562 30.300 0.011 0.000 1.201 359 R HN 0.064 nan 8.270 nan 0.000 0.484 360 D N -0.684 119.725 120.400 0.015 0.000 2.714 360 D HA 0.322 4.978 4.640 0.028 0.000 0.264 360 D C -0.256 176.070 176.300 0.043 0.000 1.231 360 D CA 0.747 54.757 54.000 0.016 0.000 0.802 360 D CB 0.706 41.507 40.800 0.001 0.000 1.319 360 D HN 0.718 nan 8.370 nan 0.000 0.528 361 D N 1.390 121.844 120.400 0.090 0.000 2.510 361 D HA 0.137 4.794 4.640 0.028 0.000 0.234 361 D C 1.341 177.810 176.300 0.281 0.000 1.178 361 D CA -0.194 53.911 54.000 0.175 0.000 0.816 361 D CB -0.371 40.578 40.800 0.250 0.000 1.143 361 D HN 0.308 nan 8.370 nan 0.000 0.526 362 L N 1.745 123.047 121.223 0.132 0.000 3.732 362 L HA -0.008 4.348 4.340 0.028 0.000 0.403 362 L C 0.050 176.994 176.870 0.124 0.000 0.868 362 L CA 0.639 55.510 54.840 0.052 0.000 0.876 362 L CB -1.462 40.590 42.059 -0.012 0.000 1.435 362 L HN 0.706 nan 8.230 nan 0.000 0.688 363 Y N 1.033 121.312 120.300 -0.035 0.000 2.728 363 Y HA 0.916 5.482 4.550 0.028 0.000 0.330 363 Y C -0.918 174.945 175.900 -0.061 0.000 1.234 363 Y CA -1.460 56.609 58.100 -0.051 0.000 1.070 363 Y CB 1.678 40.114 38.460 -0.040 0.000 1.300 363 Y HN -0.142 nan 8.280 nan 0.000 0.467 364 V N 0.714 120.657 119.914 0.047 0.000 2.969 364 V HA 0.354 4.491 4.120 0.028 0.000 0.304 364 V C 0.081 176.176 176.094 0.001 0.000 1.192 364 V CA 0.135 62.394 62.300 -0.069 0.000 0.962 364 V CB 2.181 33.912 31.823 -0.153 0.000 1.045 364 V HN 1.103 nan 8.190 nan 0.000 0.428 365 S N 1.945 117.663 115.700 0.030 0.000 2.499 365 S HA 0.289 4.775 4.470 0.028 0.000 0.225 365 S C 0.115 174.680 174.600 -0.057 0.000 1.050 365 S CA 0.216 58.435 58.200 0.033 0.000 0.928 365 S CB 0.348 63.637 63.200 0.148 0.000 0.803 365 S HN 0.702 nan 8.310 nan 0.000 0.506 366 D N 0.711 121.050 120.400 -0.102 0.000 2.934 366 D HA 0.691 5.348 4.640 0.028 0.000 0.230 366 D C -1.337 174.798 176.300 -0.274 0.000 1.204 366 D CA -0.188 53.670 54.000 -0.236 0.000 0.873 366 D CB 1.991 42.556 40.800 -0.392 0.000 1.645 366 D HN 0.392 nan 8.370 nan 0.000 0.502 367 A N 1.766 124.404 122.820 -0.304 0.000 2.355 367 A HA 0.747 5.084 4.320 0.028 0.000 0.317 367 A C -1.290 176.184 177.584 -0.183 0.000 1.094 367 A CA -0.540 51.381 52.037 -0.194 0.000 0.764 367 A CB 0.716 19.571 19.000 -0.242 0.000 1.230 367 A HN 0.350 nan 8.150 nan 0.000 0.448 368 F N 0.760 120.810 119.950 0.168 0.000 2.492 368 F HA 0.629 5.173 4.527 0.028 0.000 0.327 368 F C 0.250 176.245 175.800 0.326 0.000 1.079 368 F CA 0.069 58.217 58.000 0.248 0.000 0.967 368 F CB 2.157 41.278 39.000 0.202 0.000 1.169 368 F HN 0.765 nan 8.300 nan 0.000 0.472 369 H N 1.747 121.125 119.070 0.513 0.000 2.894 369 H HA 0.549 5.122 4.556 0.028 0.000 0.367 369 H C -1.583 174.031 175.328 0.475 0.000 1.144 369 H CA -0.971 55.331 56.048 0.424 0.000 1.180 369 H CB 1.809 31.804 29.762 0.389 0.000 1.758 369 H HN 0.619 nan 8.280 nan 0.000 0.541 370 K N 2.887 123.223 120.400 -0.107 0.000 2.435 370 K HA 0.875 5.212 4.320 0.028 0.000 0.251 370 K C -1.836 174.703 176.600 -0.102 0.000 0.954 370 K CA -0.782 55.469 56.287 -0.059 0.000 0.820 370 K CB 1.979 34.516 32.500 0.062 0.000 1.292 370 K HN 0.682 nan 8.250 nan 0.000 0.436 371 A N 2.524 125.448 122.820 0.174 0.000 2.455 371 A HA 0.763 5.100 4.320 0.028 0.000 0.300 371 A C -1.990 175.960 177.584 0.611 0.000 1.040 371 A CA -0.550 51.740 52.037 0.421 0.000 0.697 371 A CB 0.825 20.098 19.000 0.455 0.000 1.265 371 A HN 0.583 nan 8.150 nan 0.000 0.407 372 F N 1.665 121.897 119.950 0.469 0.000 2.581 372 F HA 0.720 5.262 4.527 0.025 0.000 0.311 372 F C -1.811 174.053 175.800 0.106 0.000 1.113 372 F CA -0.911 57.260 58.000 0.284 0.000 0.935 372 F CB 1.993 41.101 39.000 0.180 0.000 1.232 372 F HN 0.524 nan 8.300 nan 0.000 0.445 373 L N 4.882 125.479 121.223 -1.045 0.000 2.409 373 L HA 0.519 4.875 4.340 0.028 0.000 0.272 373 L C -1.253 175.099 176.870 -0.864 0.000 0.980 373 L CA -0.215 54.092 54.840 -0.890 0.000 0.826 373 L CB 1.901 43.231 42.059 -1.216 0.000 1.268 373 L HN 0.692 nan 8.230 nan 0.000 0.407 374 E N 3.836 123.759 120.200 -0.462 0.000 2.267 374 E HA 0.485 4.852 4.350 0.028 0.000 0.248 374 E C -1.755 174.658 176.600 -0.313 0.000 0.899 374 E CA -0.441 55.776 56.400 -0.305 0.000 0.764 374 E CB 1.572 31.242 29.700 -0.049 0.000 1.227 374 E HN 0.417 nan 8.360 nan 0.000 0.421 375 V N 6.185 125.812 119.914 -0.477 0.000 2.347 375 V HA 0.320 4.457 4.120 0.028 0.000 0.280 375 V C 0.265 176.132 176.094 -0.379 0.000 1.021 375 V CA -0.396 61.587 62.300 -0.529 0.000 0.847 375 V CB 1.002 32.239 31.823 -0.977 0.000 0.990 375 V HN 0.733 nan 8.190 nan 0.000 0.444 376 N N 2.904 121.481 118.700 -0.204 0.000 3.357 376 N HA 0.412 5.169 4.740 0.028 0.000 0.359 376 N C 0.289 175.829 175.510 0.050 0.000 1.477 376 N CA -0.705 52.285 53.050 -0.099 0.000 0.645 376 N CB 1.427 39.874 38.487 -0.067 0.000 1.703 376 N HN 0.307 nan 8.380 nan 0.000 0.597 377 E N -0.267 119.989 120.200 0.093 0.000 2.250 377 E HA 0.045 4.411 4.350 0.028 0.000 0.192 377 E C 1.123 177.969 176.600 0.410 0.000 0.986 377 E CA 0.497 57.058 56.400 0.268 0.000 0.849 377 E CB 0.208 30.023 29.700 0.191 0.000 0.797 377 E HN 0.425 nan 8.360 nan 0.000 0.482 378 E N -0.110 120.203 120.200 0.189 0.000 2.230 378 E HA 0.106 4.473 4.350 0.028 0.000 0.192 378 E C 0.904 177.496 176.600 -0.014 0.000 0.987 378 E CA 0.886 57.366 56.400 0.133 0.000 0.841 378 E CB 0.677 30.401 29.700 0.040 0.000 0.783 378 E HN 0.234 nan 8.360 nan 0.000 0.481 379 G N -0.379 108.214 108.800 -0.346 0.000 2.403 379 G HA2 -0.124 3.852 3.960 0.028 0.000 0.223 379 G HA3 -0.124 3.852 3.960 0.028 0.000 0.223 379 G C -1.345 173.145 174.900 -0.683 0.000 1.287 379 G CA -0.255 44.285 45.100 -0.933 0.000 0.982 379 G HN 0.134 nan 8.290 nan 0.000 0.471 380 C N 1.387 120.413 119.300 -0.456 0.000 2.206 380 C HA 0.750 5.226 4.460 0.028 0.000 0.324 380 C C 0.614 175.385 174.990 -0.364 0.000 1.120 380 C CA 0.508 59.330 59.018 -0.326 0.000 1.546 380 C CB -1.682 26.009 27.740 -0.083 0.000 2.023 380 C HN 0.860 nan 8.230 nan 0.000 0.448 381 E N 3.178 123.224 120.200 -0.255 0.000 2.309 381 E HA -0.167 4.200 4.350 0.028 0.000 0.250 381 E C -0.265 176.231 176.600 -0.173 0.000 1.120 381 E CA 0.788 57.078 56.400 -0.184 0.000 0.730 381 E CB -1.353 28.224 29.700 -0.204 0.000 1.271 381 E HN 1.044 nan 8.360 nan 0.000 0.396 382 A N 0.473 123.208 122.820 -0.142 0.000 2.741 382 A HA 0.656 4.992 4.320 0.028 0.000 0.298 382 A C -0.107 177.440 177.584 -0.063 0.000 1.153 382 A CA 0.202 52.179 52.037 -0.101 0.000 0.816 382 A CB 0.905 19.833 19.000 -0.120 0.000 1.396 382 A HN 0.466 nan 8.150 nan 0.000 0.407 383 A N 1.438 124.235 122.820 -0.037 0.000 2.450 383 A HA 0.838 5.174 4.320 0.028 0.000 0.255 383 A C 0.576 178.155 177.584 -0.008 0.000 1.096 383 A CA 0.708 52.734 52.037 -0.018 0.000 0.778 383 A CB 0.150 19.145 19.000 -0.008 0.000 1.031 383 A HN 2.622 nan 8.150 nan 0.000 0.494 384 A N 1.645 124.468 122.820 0.004 0.000 2.489 384 A HA 0.650 4.987 4.320 0.028 0.000 0.293 384 A C -0.577 177.025 177.584 0.030 0.000 1.004 384 A CA -0.289 51.758 52.037 0.015 0.000 0.626 384 A CB 0.180 19.189 19.000 0.015 0.000 1.345 384 A HN 1.279 nan 8.150 nan 0.000 0.447 385 S N 0.472 116.192 115.700 0.034 0.000 2.756 385 S HA 0.702 5.189 4.470 0.028 0.000 0.303 385 S C -0.850 173.779 174.600 0.048 0.000 1.135 385 S CA -0.183 58.044 58.200 0.045 0.000 1.066 385 S CB 1.475 64.697 63.200 0.037 0.000 1.008 385 S HN 0.780 nan 8.310 nan 0.000 0.482 386 T N 3.096 117.688 114.554 0.063 0.000 2.809 386 T HA 0.643 5.010 4.350 0.028 0.000 0.284 386 T C 0.172 174.913 174.700 0.067 0.000 0.992 386 T CA -0.363 61.773 62.100 0.061 0.000 0.957 386 T CB 1.392 70.300 68.868 0.068 0.000 0.942 386 T HN 0.669 nan 8.240 nan 0.000 0.439 387 A N 3.033 125.885 122.820 0.053 0.000 2.287 387 A HA 0.771 5.108 4.320 0.028 0.000 0.273 387 A C -0.271 177.342 177.584 0.049 0.000 1.091 387 A CA -0.461 51.608 52.037 0.053 0.000 0.817 387 A CB 0.557 19.582 19.000 0.043 0.000 1.069 387 A HN 0.647 nan 8.150 nan 0.000 0.492 388 V N 1.089 121.031 119.914 0.047 0.000 2.531 388 V HA 0.453 4.589 4.120 0.028 0.000 0.301 388 V C -0.781 175.327 176.094 0.023 0.000 1.034 388 V CA -0.379 61.940 62.300 0.032 0.000 0.865 388 V CB 1.815 33.656 31.823 0.029 0.000 0.995 388 V HN 0.678 nan 8.190 nan 0.000 0.424 389 V N 6.413 126.335 119.914 0.012 0.000 2.409 389 V HA 0.580 4.717 4.120 0.028 0.000 0.291 389 V C -0.353 175.739 176.094 -0.003 0.000 1.020 389 V CA -0.496 61.808 62.300 0.008 0.000 0.848 389 V CB 1.644 33.472 31.823 0.008 0.000 0.990 389 V HN 0.673 nan 8.190 nan 0.000 0.430 390 I N 4.104 124.671 120.570 -0.005 0.000 2.410 390 I HA 0.731 4.917 4.170 0.028 0.000 0.286 390 I C 0.271 176.381 176.117 -0.012 0.000 1.009 390 I CA -0.443 60.848 61.300 -0.015 0.000 1.111 390 I CB 1.776 39.762 38.000 -0.023 0.000 1.262 390 I HN 0.724 nan 8.210 nan 0.000 0.443 391 A N 4.342 127.153 122.820 -0.015 0.000 2.317 391 A HA 0.723 5.060 4.320 0.028 0.000 0.327 391 A C 0.655 178.229 177.584 -0.016 0.000 1.178 391 A CA -0.198 51.832 52.037 -0.012 0.000 0.817 391 A CB 1.063 20.057 19.000 -0.009 0.000 1.189 391 A HN 1.084 nan 8.150 nan 0.000 0.489 392 G N 1.318 110.110 108.800 -0.013 0.000 2.370 392 G HA2 -0.184 3.793 3.960 0.028 0.000 0.293 392 G HA3 -0.184 3.793 3.960 0.028 0.000 0.293 392 G C 0.068 174.955 174.900 -0.021 0.000 0.992 392 G CA 0.908 45.999 45.100 -0.015 0.000 1.247 392 G HN 1.211 nan 8.290 nan 0.000 0.505 393 R N -0.582 119.905 120.500 -0.022 0.000 2.621 393 R HA 0.724 5.081 4.340 0.028 0.000 0.292 393 R C -0.858 175.428 176.300 -0.022 0.000 0.969 393 R CA -0.204 55.879 56.100 -0.029 0.000 0.887 393 R CB 1.938 32.216 30.300 -0.037 0.000 1.180 393 R HN 0.598 nan 8.270 nan 0.000 0.450 394 S N 5.585 121.269 115.700 -0.025 0.000 2.720 394 S HA 0.446 4.933 4.470 0.028 0.000 0.278 394 S C -1.224 173.360 174.600 -0.025 0.000 1.172 394 S CA -0.731 57.457 58.200 -0.020 0.000 1.019 394 S CB 0.737 63.927 63.200 -0.015 0.000 1.049 394 S HN 0.564 nan 8.310 nan 0.000 0.483 395 L N 3.266 124.475 121.223 -0.024 0.000 2.330 395 L HA 0.577 4.934 4.340 0.028 0.000 0.271 395 L C 0.518 177.375 176.870 -0.023 0.000 1.013 395 L CA -1.256 53.565 54.840 -0.031 0.000 0.816 395 L CB 1.156 43.190 42.059 -0.042 0.000 1.287 395 L HN 0.654 nan 8.230 nan 0.000 0.435 396 N N 2.481 121.165 118.700 -0.027 0.000 2.293 396 N HA -0.044 4.712 4.740 0.028 0.000 0.253 396 N C -1.637 173.865 175.510 -0.014 0.000 1.248 396 N CA -0.629 52.408 53.050 -0.021 0.000 0.845 396 N CB 0.685 39.157 38.487 -0.026 0.000 1.073 396 N HN 0.335 nan 8.380 nan 0.000 0.464 397 P HA -0.066 nan 4.420 nan 0.000 0.221 397 P C -0.431 176.870 177.300 0.001 0.000 1.150 397 P CA 1.073 64.174 63.100 0.001 0.000 0.800 397 P CB 0.228 31.929 31.700 0.001 0.000 0.787 398 N N 0.927 119.624 118.700 -0.005 0.000 2.466 398 N HA 0.050 4.807 4.740 0.028 0.000 0.251 398 N C 0.505 176.006 175.510 -0.015 0.000 1.164 398 N CA -0.044 53.003 53.050 -0.006 0.000 0.888 398 N CB -0.111 38.372 38.487 -0.007 0.000 1.177 398 N HN 0.430 nan 8.380 nan 0.000 0.498 399 R N -1.145 119.344 120.500 -0.019 0.000 2.539 399 R HA 0.371 4.728 4.340 0.028 0.000 0.275 399 R C 0.135 176.409 176.300 -0.043 0.000 1.077 399 R CA -0.530 55.546 56.100 -0.040 0.000 1.097 399 R CB 0.746 31.019 30.300 -0.045 0.000 1.018 399 R HN -0.231 nan 8.270 nan 0.000 0.483 400 V N 2.599 122.459 119.914 -0.091 0.000 2.740 400 V HA 0.073 4.210 4.120 0.028 0.000 0.303 400 V C -0.154 175.898 176.094 -0.069 0.000 1.054 400 V CA 0.538 62.775 62.300 -0.105 0.000 1.106 400 V CB 1.412 33.096 31.823 -0.231 0.000 0.957 400 V HN 0.992 nan 8.190 nan 0.000 0.486 401 T N 6.304 120.869 114.554 0.018 0.000 2.950 401 T HA 0.547 4.914 4.350 0.028 0.000 0.288 401 T C -0.962 173.863 174.700 0.208 0.000 1.035 401 T CA -0.181 61.982 62.100 0.106 0.000 1.028 401 T CB 1.547 70.495 68.868 0.133 0.000 1.109 401 T HN 0.505 nan 8.240 nan 0.000 0.514 402 F N 1.782 121.776 119.950 0.073 0.000 2.959 402 F HA 0.454 4.995 4.527 0.025 0.000 0.379 402 F C -0.470 175.394 175.800 0.105 0.000 1.215 402 F CA -0.786 57.260 58.000 0.077 0.000 1.190 402 F CB 0.773 39.807 39.000 0.058 0.000 1.574 402 F HN 0.302 nan 8.300 nan 0.000 0.575 403 K N 4.052 124.437 120.400 -0.025 0.000 2.263 403 K HA 0.657 4.994 4.320 0.028 0.000 0.282 403 K C -0.131 176.338 176.600 -0.219 0.000 1.089 403 K CA -0.330 55.923 56.287 -0.057 0.000 0.907 403 K CB 1.014 33.422 32.500 -0.153 0.000 1.148 403 K HN 0.582 nan 8.250 nan 0.000 0.470 404 A N 4.568 127.305 122.820 -0.139 0.000 3.078 404 A HA 0.091 4.428 4.320 0.028 0.000 0.279 404 A C 0.002 177.636 177.584 0.083 0.000 1.594 404 A CA -0.561 51.374 52.037 -0.170 0.000 1.301 404 A CB -0.479 18.311 19.000 -0.349 0.000 1.162 404 A HN 0.840 nan 8.150 nan 0.000 0.585 405 N N 1.278 119.961 118.700 -0.030 0.000 2.275 405 N HA 0.092 4.849 4.740 0.028 0.000 0.236 405 N C -0.089 175.064 175.510 -0.594 0.000 1.154 405 N CA -0.343 52.645 53.050 -0.104 0.000 0.866 405 N CB 0.123 38.615 38.487 0.009 0.000 1.093 405 N HN 0.709 nan 8.380 nan 0.000 0.515 406 R N -1.830 118.353 120.500 -0.528 0.000 2.629 406 R HA 0.484 4.841 4.340 0.028 0.000 0.266 406 R C -3.369 172.916 176.300 -0.024 0.000 1.051 406 R CA -1.436 54.327 56.100 -0.561 0.000 0.895 406 R CB 0.163 30.314 30.300 -0.250 0.000 1.246 406 R HN -0.237 nan 8.270 nan 0.000 0.459 407 P HA -0.112 nan 4.420 nan 0.000 0.264 407 P C -1.135 176.292 177.300 0.211 0.000 1.156 407 P CA 0.710 63.924 63.100 0.189 0.000 0.756 407 P CB 0.006 31.776 31.700 0.117 0.000 0.764 408 F N 0.508 120.521 119.950 0.105 0.000 2.645 408 F HA 0.617 5.159 4.527 0.025 0.000 0.310 408 F C -1.296 174.550 175.800 0.076 0.000 1.102 408 F CA -1.590 56.461 58.000 0.086 0.000 0.952 408 F CB 0.727 39.785 39.000 0.096 0.000 1.326 408 F HN -0.037 nan 8.300 nan 0.000 0.456 409 L N 1.877 123.270 121.223 0.283 0.000 2.421 409 L HA 0.762 5.119 4.340 0.028 0.000 0.263 409 L C -0.710 176.292 176.870 0.220 0.000 1.122 409 L CA -1.309 53.602 54.840 0.119 0.000 0.804 409 L CB 1.661 43.795 42.059 0.125 0.000 1.150 409 L HN 0.565 nan 8.230 nan 0.000 0.457 410 V N 1.635 121.550 119.914 0.001 0.000 2.482 410 V HA 0.411 4.548 4.120 0.028 0.000 0.295 410 V C -0.753 175.352 176.094 0.017 0.000 1.026 410 V CA -0.488 61.913 62.300 0.168 0.000 0.856 410 V CB 1.430 33.366 31.823 0.188 0.000 1.001 410 V HN 0.360 nan 8.190 nan 0.000 0.424 411 F N 4.223 124.312 119.950 0.232 0.000 2.507 411 F HA 0.685 5.228 4.527 0.027 0.000 0.327 411 F C 0.225 176.183 175.800 0.264 0.000 1.068 411 F CA -1.083 57.039 58.000 0.203 0.000 0.965 411 F CB 1.872 40.949 39.000 0.128 0.000 1.192 411 F HN 0.232 nan 8.300 nan 0.000 0.476 412 I N 3.405 124.246 120.570 0.452 0.000 2.537 412 I HA 0.321 4.508 4.170 0.028 0.000 0.276 412 I C -0.589 175.664 176.117 0.227 0.000 1.063 412 I CA -0.569 60.941 61.300 0.350 0.000 1.144 412 I CB 0.704 38.906 38.000 0.338 0.000 1.252 412 I HN 0.609 nan 8.210 nan 0.000 0.480 413 R N 3.667 124.281 120.500 0.191 0.000 2.643 413 R HA 0.553 4.909 4.340 0.028 0.000 0.272 413 R C -0.424 175.912 176.300 0.061 0.000 0.995 413 R CA -0.793 55.368 56.100 0.102 0.000 1.032 413 R CB 1.883 32.234 30.300 0.085 0.000 1.126 413 R HN 0.230 nan 8.270 nan 0.000 0.505 414 E N 2.530 122.739 120.200 0.015 0.000 2.055 414 E HA 0.095 4.462 4.350 0.028 0.000 0.274 414 E C 0.869 177.481 176.600 0.019 0.000 0.949 414 E CA -0.396 56.008 56.400 0.006 0.000 0.775 414 E CB 1.659 31.333 29.700 -0.044 0.000 1.097 414 E HN 0.610 nan 8.360 nan 0.000 0.404 415 V N 6.285 126.226 119.914 0.046 0.000 2.219 415 V HA -0.212 3.924 4.120 0.028 0.000 0.248 415 V C -0.816 175.304 176.094 0.044 0.000 1.053 415 V CA 1.702 64.032 62.300 0.050 0.000 1.009 415 V CB -1.634 30.226 31.823 0.063 0.000 0.636 415 V HN 0.530 nan 8.190 nan 0.000 0.445 416 P HA -0.157 nan 4.420 nan 0.000 0.214 416 P C 1.904 179.222 177.300 0.031 0.000 1.163 416 P CA 1.654 64.770 63.100 0.027 0.000 0.889 416 P CB -0.167 31.541 31.700 0.014 0.000 0.790 417 L N -2.200 119.028 121.223 0.007 0.000 2.313 417 L HA 0.028 4.384 4.340 0.028 0.000 0.214 417 L C 0.994 177.867 176.870 0.005 0.000 1.119 417 L CA 0.661 55.497 54.840 -0.007 0.000 0.809 417 L CB -1.026 40.997 42.059 -0.060 0.000 0.933 417 L HN 0.161 nan 8.230 nan 0.000 0.449 418 N N 0.741 119.449 118.700 0.012 0.000 2.783 418 N HA -0.157 4.599 4.740 0.028 0.000 0.247 418 N C -0.024 175.445 175.510 -0.068 0.000 1.089 418 N CA 0.411 53.459 53.050 -0.003 0.000 0.690 418 N CB -0.433 38.086 38.487 0.053 0.000 0.991 418 N HN 0.455 nan 8.380 nan 0.000 0.552 419 T N -0.723 113.796 114.554 -0.059 0.000 2.797 419 T HA 0.565 4.932 4.350 0.028 0.000 0.279 419 T C 0.256 174.936 174.700 -0.034 0.000 0.991 419 T CA -0.719 61.339 62.100 -0.070 0.000 0.979 419 T CB 1.162 69.975 68.868 -0.091 0.000 0.943 419 T HN 0.215 nan 8.240 nan 0.000 0.444 420 I N 5.473 126.037 120.570 -0.010 0.000 2.372 420 I HA 0.165 4.352 4.170 0.028 0.000 0.298 420 I C 1.509 177.623 176.117 -0.005 0.000 1.137 420 I CA -0.275 61.059 61.300 0.057 0.000 1.314 420 I CB 0.084 38.164 38.000 0.134 0.000 1.444 420 I HN 0.717 nan 8.210 nan 0.000 0.541 421 I N 5.038 125.583 120.570 -0.041 0.000 2.252 421 I HA -0.117 4.070 4.170 0.028 0.000 0.245 421 I C 0.268 176.111 176.117 -0.456 0.000 1.102 421 I CA 1.366 62.525 61.300 -0.236 0.000 1.385 421 I CB -0.095 37.762 38.000 -0.237 0.000 1.064 421 I HN 0.289 nan 8.210 nan 0.000 0.414 422 F N 0.466 120.421 119.950 0.009 0.000 2.588 422 F HA 0.567 5.113 4.527 0.032 0.000 0.310 422 F C -0.084 175.676 175.800 -0.068 0.000 1.082 422 F CA -0.971 56.980 58.000 -0.081 0.000 0.929 422 F CB 1.806 40.795 39.000 -0.017 0.000 1.254 422 F HN -0.203 nan 8.300 nan 0.000 0.455 423 M N 1.201 120.786 119.600 -0.024 0.000 2.531 423 M HA 1.002 5.498 4.480 0.028 0.000 0.286 423 M C -0.909 175.290 176.300 -0.168 0.000 1.232 423 M CA -0.441 54.697 55.300 -0.270 0.000 0.877 423 M CB 2.546 34.824 32.600 -0.537 0.000 1.726 423 M HN 0.701 nan 8.290 nan 0.000 0.463 424 G N 0.995 109.662 108.800 -0.221 0.000 2.570 424 G HA2 0.693 4.670 3.960 0.028 0.000 0.310 424 G HA3 0.693 4.670 3.960 0.028 0.000 0.310 424 G C -2.190 172.702 174.900 -0.013 0.000 1.266 424 G CA -0.939 44.218 45.100 0.095 0.000 0.825 424 G HN 0.890 nan 8.290 nan 0.000 0.483 425 R N -0.870 119.644 120.500 0.023 0.000 2.566 425 R HA 0.528 4.885 4.340 0.028 0.000 0.271 425 R C -1.925 174.194 176.300 -0.301 0.000 1.071 425 R CA -0.500 55.541 56.100 -0.098 0.000 0.915 425 R CB 2.328 32.666 30.300 0.062 0.000 1.228 425 R HN 0.397 nan 8.270 nan 0.000 0.449 426 V N 4.019 123.570 119.914 -0.605 0.000 2.257 426 V HA 0.348 4.485 4.120 0.028 0.000 0.269 426 V C 0.570 176.400 176.094 -0.441 0.000 1.040 426 V CA -0.008 61.831 62.300 -0.768 0.000 0.813 426 V CB 0.940 31.887 31.823 -1.460 0.000 1.065 426 V HN 0.926 nan 8.190 nan 0.000 0.457 427 A N 3.755 126.444 122.820 -0.218 0.000 2.348 427 A HA 0.373 4.709 4.320 0.028 0.000 0.224 427 A C 0.745 178.318 177.584 -0.018 0.000 1.227 427 A CA 0.230 52.258 52.037 -0.015 0.000 0.885 427 A CB 0.026 19.026 19.000 0.000 0.000 0.933 427 A HN 0.604 nan 8.150 nan 0.000 0.506 428 N N -0.722 117.813 118.700 -0.276 0.000 3.321 428 N HA 0.155 4.912 4.740 0.028 0.000 0.217 428 N C -2.711 172.542 175.510 -0.429 0.000 1.405 428 N CA -0.668 52.148 53.050 -0.389 0.000 0.799 428 N CB 1.514 39.911 38.487 -0.149 0.000 1.619 428 N HN -0.060 nan 8.380 nan 0.000 0.648 429 P HA 0.118 nan 4.420 nan 0.000 0.222 429 P C 0.139 177.317 177.300 -0.203 0.000 1.157 429 P CA 0.282 63.175 63.100 -0.345 0.000 0.816 429 P CB -0.002 31.500 31.700 -0.330 0.000 0.813 430 c N 0.988 119.443 118.600 -0.241 0.000 2.652 430 c HA 0.166 4.753 4.570 0.028 0.000 0.401 430 c C 1.388 175.436 174.090 -0.070 0.000 1.292 430 c CA -0.680 55.580 56.329 -0.114 0.000 1.785 430 c CB -0.934 41.522 42.510 -0.091 0.000 2.659 430 c HN 0.044 nan 8.230 nan 0.000 0.634 431 V N 0.000 119.892 119.914 -0.036 0.000 2.409 431 V HA 0.000 4.137 4.120 0.028 0.000 0.244 431 V CA 0.000 62.288 62.300 -0.020 0.000 1.235 431 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 431 V HN 0.000 nan 8.190 nan 0.000 0.556