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 3lpa_1_A DATA FIRST_RESID 2 DATA SEQUENCE APNDQHYREQ WHYFDRYGVK ADKVWDMGFT GQNVVVAVVD TGILHHRDLN DATA SEQUENCE ANVLPGYDFI SNSQISLDGD GRDADPFDEG DWFDNWAcGG YPDPRKERSD DATA SEQUENCE SSWHGSHVAG TIAAVTNNRI GVAGVAYGAK VVPVRALGRc GGYDSDISDG DATA SEQUENCE LYWAAGGRIA GIPENRNPAK VINMSLGSDG QcSYNAQTMI DRATRLGALV DATA SEQUENCE VVAAGNENQN ASNTWPTScN NVLSVGATTS RGIRASFSNY GVDVDLAAPG DATA SEQUENCE QDILSTVDSG TRRPVSDAYS FMAGTSMATP HVSGVAALVI SAANSVNKNL DATA SEQUENCE TPAELKDVLV STTSPFNGRL DRALGSGIVD AEAAVNSVLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.405 177.584 -0.298 0.000 1.274 2 A CA 0.000 51.963 52.037 -0.123 0.000 0.836 2 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 3 P HA 0.198 nan 4.420 nan 0.000 0.266 3 P C 0.106 177.148 177.300 -0.430 0.000 1.195 3 P CA 0.543 63.266 63.100 -0.630 0.000 0.768 3 P CB 0.368 31.514 31.700 -0.922 0.000 0.838 4 N N -0.031 118.482 118.700 -0.311 0.000 2.398 4 N HA -0.065 4.674 4.740 -0.002 0.000 0.188 4 N C -0.633 174.782 175.510 -0.158 0.000 1.122 4 N CA 0.152 53.084 53.050 -0.197 0.000 0.866 4 N CB -0.711 37.681 38.487 -0.159 0.000 0.970 4 N HN 0.304 nan 8.380 nan 0.000 0.462 5 D N 0.563 120.861 120.400 -0.169 0.000 2.455 5 D HA -0.029 4.610 4.640 -0.002 0.000 0.241 5 D C 1.093 177.336 176.300 -0.096 0.000 1.138 5 D CA -0.080 53.852 54.000 -0.113 0.000 0.877 5 D CB 0.824 41.576 40.800 -0.080 0.000 1.187 5 D HN 0.036 nan 8.370 nan 0.000 0.451 6 Q N 1.144 120.829 119.800 -0.193 0.000 2.096 6 Q HA -0.228 4.111 4.340 -0.002 0.000 0.208 6 Q C 0.676 176.408 176.000 -0.447 0.000 0.993 6 Q CA 1.709 57.289 55.803 -0.373 0.000 0.862 6 Q CB 0.116 28.517 28.738 -0.561 0.000 0.915 6 Q HN 0.607 nan 8.270 nan 0.000 0.416 7 H N -1.829 117.200 119.070 -0.069 0.000 2.542 7 H HA 0.033 4.586 4.556 -0.005 0.000 0.283 7 H C 0.580 175.918 175.328 0.016 0.000 1.059 7 H CA 0.136 56.151 56.048 -0.055 0.000 1.162 7 H CB -0.019 29.640 29.762 -0.171 0.000 1.539 7 H HN 0.347 nan 8.280 nan 0.000 0.543 8 Y N 2.865 123.178 120.300 0.022 0.000 2.139 8 Y HA -0.339 4.214 4.550 0.004 0.000 0.282 8 Y C 2.630 178.634 175.900 0.174 0.000 1.179 8 Y CA 1.880 60.030 58.100 0.083 0.000 1.161 8 Y CB -0.031 38.460 38.460 0.052 0.000 0.970 8 Y HN -0.002 nan 8.280 nan 0.000 0.511 9 R N 0.881 121.401 120.500 0.032 0.000 2.127 9 R HA -0.171 4.168 4.340 -0.002 0.000 0.238 9 R C 1.931 178.345 176.300 0.190 0.000 1.134 9 R CA 2.114 58.228 56.100 0.024 0.000 0.975 9 R CB -0.336 30.012 30.300 0.081 0.000 0.865 9 R HN 0.577 nan 8.270 nan 0.000 0.447 10 E N -0.077 120.214 120.200 0.151 0.000 2.358 10 E HA -0.104 4.244 4.350 -0.002 0.000 0.195 10 E C 0.239 176.912 176.600 0.122 0.000 1.010 10 E CA 0.333 56.868 56.400 0.225 0.000 0.856 10 E CB 0.162 30.029 29.700 0.279 0.000 0.795 10 E HN 0.519 nan 8.360 nan 0.000 0.504 11 Q N 1.584 121.261 119.800 -0.205 0.000 3.141 11 Q HA -0.034 4.305 4.340 -0.002 0.000 0.304 11 Q C 0.849 176.100 176.000 -1.248 0.000 1.305 11 Q CA -0.266 54.984 55.803 -0.922 0.000 0.929 11 Q CB -0.411 27.615 28.738 -1.187 0.000 1.701 11 Q HN 0.492 nan 8.270 nan 0.000 0.483 12 W N 0.458 121.273 121.300 -0.807 0.000 2.313 12 W HA -0.313 4.279 4.660 -0.112 0.000 0.293 12 W C 0.798 176.822 176.519 -0.825 0.000 1.216 12 W CA 1.730 58.444 57.345 -1.053 0.000 1.223 12 W CB -0.960 28.271 29.460 -0.382 0.000 1.138 12 W HN 0.618 nan 8.180 nan 0.000 0.535 13 H N -2.397 115.683 119.070 -1.649 0.000 2.521 13 H HA -0.118 4.434 4.556 -0.006 0.000 0.286 13 H C 1.505 176.601 175.328 -0.388 0.000 1.034 13 H CA 1.636 56.836 56.048 -1.413 0.000 1.278 13 H CB -1.276 27.587 29.762 -1.497 0.000 1.386 13 H HN 0.028 nan 8.280 nan 0.000 0.567 14 Y N 0.139 120.122 120.300 -0.528 0.000 2.420 14 Y HA 0.044 4.582 4.550 -0.020 0.000 0.292 14 Y C 1.220 177.092 175.900 -0.047 0.000 1.119 14 Y CA 0.053 58.082 58.100 -0.118 0.000 1.229 14 Y CB -0.129 38.435 38.460 0.174 0.000 1.026 14 Y HN 0.521 nan 8.280 nan 0.000 0.554 15 F N -3.873 116.110 119.950 0.056 0.000 2.897 15 F HA 0.419 4.948 4.527 0.003 0.000 0.364 15 F C 0.049 175.895 175.800 0.076 0.000 0.940 15 F CA -0.948 57.089 58.000 0.062 0.000 1.106 15 F CB -0.199 38.864 39.000 0.105 0.000 1.034 15 F HN -0.376 nan 8.300 nan 0.000 0.583 16 D N 1.141 121.439 120.400 -0.171 0.000 2.414 16 D HA 0.143 4.782 4.640 -0.002 0.000 0.251 16 D C 1.731 178.084 176.300 0.088 0.000 1.252 16 D CA 0.155 54.191 54.000 0.061 0.000 0.999 16 D CB 1.306 42.153 40.800 0.079 0.000 1.093 16 D HN -0.047 nan 8.370 nan 0.000 0.515 17 R N 0.132 120.654 120.500 0.036 0.000 2.159 17 R HA -0.234 4.105 4.340 -0.002 0.000 0.249 17 R C 1.057 177.195 176.300 -0.270 0.000 1.136 17 R CA 1.826 57.827 56.100 -0.165 0.000 0.951 17 R CB -1.255 28.878 30.300 -0.278 0.000 0.876 17 R HN 0.623 nan 8.270 nan 0.000 0.440 18 Y N -0.334 120.064 120.300 0.163 0.000 2.756 18 Y HA 0.505 5.124 4.550 0.115 0.000 0.300 18 Y C 1.227 177.266 175.900 0.232 0.000 1.113 18 Y CA -0.119 58.093 58.100 0.187 0.000 1.291 18 Y CB 0.103 38.681 38.460 0.196 0.000 1.175 18 Y HN 0.443 nan 8.280 nan 0.000 0.534 19 G N -0.136 108.795 108.800 0.219 0.000 2.525 19 G HA2 0.333 4.292 3.960 -0.002 0.000 0.287 19 G HA3 0.333 4.292 3.960 -0.002 0.000 0.287 19 G C 0.790 175.704 174.900 0.023 0.000 1.350 19 G CA -0.037 45.086 45.100 0.039 0.000 1.039 19 G HN 0.175 nan 8.290 nan 0.000 0.513 20 V N -3.338 116.579 119.914 0.005 0.000 3.649 20 V HA 0.312 4.431 4.120 -0.002 0.000 0.275 20 V C 0.873 176.949 176.094 -0.030 0.000 1.281 20 V CA 0.438 62.745 62.300 0.011 0.000 1.143 20 V CB -1.075 30.790 31.823 0.070 0.000 0.892 20 V HN 0.781 nan 8.190 nan 0.000 0.441 21 K N -0.071 120.309 120.400 -0.032 0.000 3.071 21 K HA -0.251 4.068 4.320 -0.002 0.000 0.265 21 K C 1.222 177.700 176.600 -0.203 0.000 1.060 21 K CA 0.586 56.833 56.287 -0.067 0.000 0.767 21 K CB -1.922 30.548 32.500 -0.050 0.000 1.241 21 K HN 0.793 nan 8.250 nan 0.000 0.486 22 A N 1.394 124.011 122.820 -0.338 0.000 1.969 22 A HA -0.202 4.117 4.320 -0.002 0.000 0.218 22 A C 1.969 178.744 177.584 -1.348 0.000 1.169 22 A CA 1.751 53.307 52.037 -0.801 0.000 0.635 22 A CB -0.184 18.290 19.000 -0.876 0.000 0.810 22 A HN 0.628 nan 8.150 nan 0.000 0.445 23 D N 0.299 120.205 120.400 -0.823 0.000 2.149 23 D HA -0.212 4.426 4.640 -0.002 0.000 0.198 23 D C 1.282 177.501 176.300 -0.136 0.000 0.990 23 D CA 1.367 55.162 54.000 -0.341 0.000 0.839 23 D CB -0.381 40.492 40.800 0.121 0.000 0.948 23 D HN 0.251 nan 8.370 nan 0.000 0.460 24 K N 0.310 120.628 120.400 -0.137 0.000 2.288 24 K HA 0.057 4.375 4.320 -0.002 0.000 0.201 24 K C 2.326 178.910 176.600 -0.026 0.000 1.048 24 K CA 0.173 56.436 56.287 -0.040 0.000 0.956 24 K CB -0.204 32.279 32.500 -0.027 0.000 0.746 24 K HN 0.217 nan 8.250 nan 0.000 0.461 25 V N -0.249 119.598 119.914 -0.112 0.000 2.446 25 V HA -0.129 3.990 4.120 -0.002 0.000 0.244 25 V C 2.012 178.185 176.094 0.132 0.000 1.039 25 V CA 0.967 63.267 62.300 0.001 0.000 1.045 25 V CB -0.473 31.310 31.823 -0.067 0.000 0.681 25 V HN 0.249 nan 8.190 nan 0.000 0.459 26 W N 0.597 121.937 121.300 0.067 0.000 2.338 26 W HA -0.145 4.529 4.660 0.024 0.000 0.304 26 W C 2.149 178.676 176.519 0.013 0.000 1.212 26 W CA 1.122 58.491 57.345 0.040 0.000 1.264 26 W CB -1.447 28.081 29.460 0.114 0.000 1.142 26 W HN 0.356 nan 8.180 nan 0.000 0.512 27 D N -0.230 120.305 120.400 0.226 0.000 2.280 27 D HA -0.181 4.458 4.640 -0.002 0.000 0.206 27 D C 1.954 178.284 176.300 0.049 0.000 0.988 27 D CA 1.479 55.546 54.000 0.112 0.000 0.886 27 D CB -0.484 40.365 40.800 0.082 0.000 0.914 27 D HN 0.205 nan 8.370 nan 0.000 0.473 28 M N -1.652 117.977 119.600 0.049 0.000 2.495 28 M HA 0.202 4.681 4.480 -0.002 0.000 0.237 28 M C 1.181 177.274 176.300 -0.346 0.000 1.131 28 M CA 0.441 55.718 55.300 -0.039 0.000 1.032 28 M CB 0.918 33.617 32.600 0.164 0.000 1.513 28 M HN 0.053 nan 8.290 nan 0.000 0.488 29 G N 0.932 109.589 108.800 -0.238 0.000 2.132 29 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.234 29 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.234 29 G C -0.331 174.292 174.900 -0.463 0.000 0.989 29 G CA -0.435 44.459 45.100 -0.342 0.000 0.676 29 G HN 0.372 nan 8.290 nan 0.000 0.522 30 F N 0.971 120.948 119.950 0.046 0.000 2.427 30 F HA 0.621 5.144 4.527 -0.006 0.000 0.346 30 F C 1.209 177.025 175.800 0.027 0.000 1.120 30 F CA -0.116 57.893 58.000 0.015 0.000 1.033 30 F CB 2.156 41.159 39.000 0.006 0.000 1.126 30 F HN 0.128 nan 8.300 nan 0.000 0.462 31 T N -1.979 112.622 114.554 0.078 0.000 3.087 31 T HA 0.406 4.754 4.350 -0.002 0.000 0.283 31 T C 1.041 175.660 174.700 -0.134 0.000 0.956 31 T CA 0.138 62.126 62.100 -0.187 0.000 0.894 31 T CB 0.181 68.627 68.868 -0.704 0.000 1.160 31 T HN 1.135 nan 8.240 nan 0.000 0.532 32 G N 1.679 110.477 108.800 -0.004 0.000 2.132 32 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.234 32 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.234 32 G C -0.194 174.699 174.900 -0.011 0.000 0.989 32 G CA -0.261 44.836 45.100 -0.005 0.000 0.676 32 G HN 0.701 nan 8.290 nan 0.000 0.522 33 Q N -0.227 119.569 119.800 -0.006 0.000 2.326 33 Q HA 0.359 4.698 4.340 -0.002 0.000 0.314 33 Q C 1.157 177.163 176.000 0.011 0.000 1.091 33 Q CA 1.119 56.921 55.803 -0.001 0.000 0.974 33 Q CB -0.011 28.733 28.738 0.010 0.000 1.220 33 Q HN 0.612 nan 8.270 nan 0.000 0.398 34 N N -1.416 117.287 118.700 0.006 0.000 2.678 34 N HA -0.200 4.539 4.740 -0.002 0.000 0.249 34 N C -1.242 174.269 175.510 0.001 0.000 1.119 34 N CA 0.428 53.481 53.050 0.005 0.000 0.718 34 N CB -1.049 37.442 38.487 0.007 0.000 1.060 34 N HN 0.202 nan 8.380 nan 0.000 0.552 35 V N 0.414 120.328 119.914 0.001 0.000 2.532 35 V HA 0.546 4.665 4.120 -0.002 0.000 0.295 35 V C 0.532 176.628 176.094 0.002 0.000 1.041 35 V CA -0.747 61.551 62.300 -0.002 0.000 0.926 35 V CB 2.087 33.908 31.823 -0.003 0.000 0.992 35 V HN -0.079 nan 8.190 nan 0.000 0.457 36 V N 4.651 124.565 119.914 -0.001 0.000 2.444 36 V HA 0.470 4.589 4.120 -0.002 0.000 0.294 36 V C -0.391 175.708 176.094 0.009 0.000 1.022 36 V CA -0.509 61.794 62.300 0.005 0.000 0.850 36 V CB 1.960 33.779 31.823 -0.007 0.000 0.992 36 V HN 0.619 nan 8.190 nan 0.000 0.426 37 V N 4.189 124.117 119.914 0.024 0.000 2.384 37 V HA 0.740 4.859 4.120 -0.002 0.000 0.287 37 V C 0.477 176.601 176.094 0.051 0.000 1.020 37 V CA -0.621 61.698 62.300 0.031 0.000 0.850 37 V CB 1.676 33.519 31.823 0.034 0.000 0.987 37 V HN 0.960 nan 8.190 nan 0.000 0.436 38 A N 4.643 127.495 122.820 0.055 0.000 2.327 38 A HA 0.741 5.060 4.320 -0.002 0.000 0.283 38 A C -0.411 177.228 177.584 0.093 0.000 1.127 38 A CA -0.382 51.710 52.037 0.091 0.000 0.810 38 A CB 0.932 19.992 19.000 0.100 0.000 1.066 38 A HN 0.722 nan 8.150 nan 0.000 0.492 39 V N 3.726 123.709 119.914 0.115 0.000 2.326 39 V HA 0.234 4.352 4.120 -0.002 0.000 0.281 39 V C -0.281 175.886 176.094 0.122 0.000 1.015 39 V CA -0.466 61.897 62.300 0.104 0.000 0.823 39 V CB 1.281 33.161 31.823 0.096 0.000 1.009 39 V HN 0.596 nan 8.190 nan 0.000 0.436 40 V N 5.270 125.247 119.914 0.105 0.000 2.339 40 V HA 0.470 4.589 4.120 -0.002 0.000 0.261 40 V C 0.069 176.221 176.094 0.096 0.000 1.058 40 V CA 0.389 62.750 62.300 0.101 0.000 0.897 40 V CB 0.648 32.517 31.823 0.077 0.000 1.052 40 V HN 0.966 nan 8.190 nan 0.000 0.480 41 D N 2.374 122.839 120.400 0.108 0.000 3.650 41 D HA 0.105 4.744 4.640 -0.002 0.000 0.341 41 D C 1.159 177.513 176.300 0.091 0.000 1.479 41 D CA 0.438 54.508 54.000 0.117 0.000 0.963 41 D CB 1.689 42.589 40.800 0.166 0.000 1.449 41 D HN 0.410 nan 8.370 nan 0.000 0.601 42 T N -1.060 113.554 114.554 0.101 0.000 3.148 42 T HA 0.475 4.824 4.350 -0.002 0.000 0.253 42 T C 1.038 175.765 174.700 0.045 0.000 1.134 42 T CA 1.174 63.304 62.100 0.049 0.000 1.051 42 T CB -0.037 68.853 68.868 0.036 0.000 0.959 42 T HN 0.846 nan 8.240 nan 0.000 0.525 43 G N 0.629 109.473 108.800 0.072 0.000 2.466 43 G HA2 0.167 4.126 3.960 -0.002 0.000 0.316 43 G HA3 0.167 4.126 3.960 -0.002 0.000 0.316 43 G C -1.495 173.441 174.900 0.059 0.000 1.270 43 G CA -0.446 44.689 45.100 0.057 0.000 0.982 43 G HN 0.594 nan 8.290 nan 0.000 0.506 44 I N -0.084 120.505 120.570 0.032 0.000 2.582 44 I HA 0.722 4.891 4.170 -0.002 0.000 0.292 44 I C 0.120 176.214 176.117 -0.039 0.000 1.066 44 I CA -1.073 60.252 61.300 0.042 0.000 1.053 44 I CB 1.635 39.698 38.000 0.105 0.000 1.241 44 I HN 0.695 nan 8.210 nan 0.000 0.421 45 L N 6.257 127.459 121.223 -0.035 0.000 2.439 45 L HA 0.324 4.663 4.340 -0.002 0.000 0.261 45 L C -0.262 176.656 176.870 0.080 0.000 1.153 45 L CA -0.463 54.336 54.840 -0.069 0.000 0.808 45 L CB 0.486 42.478 42.059 -0.112 0.000 1.126 45 L HN 0.555 nan 8.230 nan 0.000 0.460 46 H N 1.122 120.347 119.070 0.258 0.000 2.923 46 H HA 0.141 4.696 4.556 -0.002 0.000 0.251 46 H C -0.606 174.769 175.328 0.079 0.000 1.741 46 H CA -0.263 55.872 56.048 0.144 0.000 1.387 46 H CB -0.309 29.499 29.762 0.077 0.000 1.740 46 H HN 0.295 nan 8.280 nan 0.000 0.544 47 H N 2.394 121.512 119.070 0.079 0.000 2.476 47 H HA 0.183 4.738 4.556 -0.001 0.000 0.328 47 H C 0.911 176.246 175.328 0.012 0.000 1.073 47 H CA -0.571 55.469 56.048 -0.013 0.000 1.229 47 H CB 0.717 30.432 29.762 -0.078 0.000 1.432 47 H HN 0.588 nan 8.280 nan 0.000 0.477 48 R N 2.013 122.528 120.500 0.024 0.000 2.185 48 R HA -0.166 4.173 4.340 -0.002 0.000 0.247 48 R C 0.285 176.705 176.300 0.200 0.000 1.159 48 R CA 1.712 57.863 56.100 0.085 0.000 0.988 48 R CB 0.202 30.510 30.300 0.013 0.000 0.871 48 R HN 0.503 nan 8.270 nan 0.000 0.458 49 D N -0.878 119.784 120.400 0.437 0.000 2.368 49 D HA 0.120 4.758 4.640 -0.002 0.000 0.218 49 D C 0.926 177.304 176.300 0.130 0.000 1.112 49 D CA 0.210 54.383 54.000 0.288 0.000 0.834 49 D CB 0.491 41.526 40.800 0.391 0.000 0.953 49 D HN 0.127 nan 8.370 nan 0.000 0.505 50 L N -1.046 120.256 121.223 0.132 0.000 2.758 50 L HA 0.170 4.509 4.340 -0.002 0.000 0.234 50 L C 1.835 178.761 176.870 0.094 0.000 1.049 50 L CA -0.237 54.645 54.840 0.070 0.000 0.908 50 L CB -0.171 41.908 42.059 0.033 0.000 1.362 50 L HN -0.163 nan 8.230 nan 0.000 0.499 51 N N 1.739 120.509 118.700 0.117 0.000 2.064 51 N HA -0.277 4.461 4.740 -0.002 0.000 0.200 51 N C 1.818 177.372 175.510 0.074 0.000 1.028 51 N CA 2.116 55.227 53.050 0.102 0.000 0.880 51 N CB -0.412 38.125 38.487 0.084 0.000 1.062 51 N HN 0.367 nan 8.380 nan 0.000 0.454 52 A N 0.862 123.717 122.820 0.059 0.000 1.986 52 A HA -0.140 4.179 4.320 -0.002 0.000 0.220 52 A C 1.568 179.181 177.584 0.049 0.000 1.171 52 A CA 1.641 53.705 52.037 0.045 0.000 0.640 52 A CB -0.312 18.708 19.000 0.034 0.000 0.811 52 A HN 0.310 nan 8.150 nan 0.000 0.451 53 N N -0.911 117.823 118.700 0.057 0.000 2.235 53 N HA 0.198 4.937 4.740 -0.002 0.000 0.209 53 N C -0.639 174.911 175.510 0.066 0.000 1.122 53 N CA 0.145 53.230 53.050 0.057 0.000 0.845 53 N CB 0.736 39.258 38.487 0.058 0.000 1.004 53 N HN 0.199 nan 8.380 nan 0.000 0.499 54 V N 1.756 121.716 119.914 0.077 0.000 2.398 54 V HA 0.400 4.519 4.120 -0.002 0.000 0.286 54 V C 0.275 176.426 176.094 0.095 0.000 1.026 54 V CA -0.709 61.647 62.300 0.095 0.000 0.868 54 V CB 1.891 33.784 31.823 0.117 0.000 0.982 54 V HN 0.015 nan 8.190 nan 0.000 0.443 55 L N 5.534 126.820 121.223 0.104 0.000 2.358 55 L HA 0.554 4.892 4.340 -0.002 0.000 0.268 55 L C -2.214 174.741 176.870 0.143 0.000 1.032 55 L CA -2.093 52.810 54.840 0.106 0.000 0.805 55 L CB 1.618 43.733 42.059 0.093 0.000 1.253 55 L HN 0.383 nan 8.230 nan 0.000 0.452 56 P HA 0.016 nan 4.420 nan 0.000 0.262 56 P C -0.321 177.153 177.300 0.290 0.000 1.182 56 P CA 0.298 63.514 63.100 0.194 0.000 0.761 56 P CB 0.577 32.387 31.700 0.184 0.000 0.795 57 G N 1.504 110.484 108.800 0.300 0.000 3.211 57 G HA2 0.614 4.573 3.960 -0.002 0.000 0.167 57 G HA3 0.614 4.573 3.960 -0.002 0.000 0.167 57 G C -1.788 173.312 174.900 0.334 0.000 1.212 57 G CA -0.244 45.098 45.100 0.404 0.000 0.928 57 G HN 0.421 nan 8.290 nan 0.000 0.607 58 Y N -1.045 119.252 120.300 -0.004 0.000 2.604 58 Y HA 0.418 4.966 4.550 -0.002 0.000 0.331 58 Y C -1.930 173.861 175.900 -0.181 0.000 1.158 58 Y CA -0.924 56.998 58.100 -0.297 0.000 1.056 58 Y CB 2.476 40.372 38.460 -0.939 0.000 1.330 58 Y HN 0.469 nan 8.280 nan 0.000 0.457 59 D N 3.282 123.336 120.400 -0.577 0.000 2.427 59 D HA 0.227 4.866 4.640 -0.002 0.000 0.226 59 D C -0.378 175.771 176.300 -0.251 0.000 1.076 59 D CA -0.003 53.836 54.000 -0.268 0.000 0.849 59 D CB 0.434 41.056 40.800 -0.296 0.000 1.052 59 D HN 0.491 nan 8.370 nan 0.000 0.515 60 F N 2.416 122.371 119.950 0.008 0.000 2.765 60 F HA 0.286 4.812 4.527 -0.002 0.000 0.302 60 F C 1.149 176.953 175.800 0.005 0.000 1.111 60 F CA -0.217 57.811 58.000 0.045 0.000 1.359 60 F CB 0.169 39.201 39.000 0.054 0.000 1.097 60 F HN 0.256 nan 8.300 nan 0.000 0.577 61 I N 0.002 120.612 120.570 0.067 0.000 2.517 61 I HA -0.053 4.116 4.170 -0.002 0.000 0.285 61 I C 1.177 177.265 176.117 -0.048 0.000 1.106 61 I CA 0.309 61.594 61.300 -0.025 0.000 1.402 61 I CB 0.897 38.850 38.000 -0.078 0.000 1.399 61 I HN 0.010 nan 8.210 nan 0.000 0.535 62 S N 3.649 119.314 115.700 -0.059 0.000 2.441 62 S HA -0.002 4.467 4.470 -0.002 0.000 0.224 62 S C 0.906 175.489 174.600 -0.029 0.000 1.043 62 S CA 0.123 58.321 58.200 -0.002 0.000 0.948 62 S CB -0.080 63.182 63.200 0.103 0.000 0.810 62 S HN 0.676 nan 8.310 nan 0.000 0.504 63 N N 2.330 120.957 118.700 -0.121 0.000 2.420 63 N HA 0.079 4.817 4.740 -0.002 0.000 0.262 63 N C 0.877 176.329 175.510 -0.097 0.000 1.144 63 N CA 0.117 53.112 53.050 -0.091 0.000 0.952 63 N CB 1.167 39.559 38.487 -0.159 0.000 1.081 63 N HN 0.253 nan 8.380 nan 0.000 0.480 64 S N 2.875 118.544 115.700 -0.051 0.000 2.481 64 S HA -0.087 4.382 4.470 -0.002 0.000 0.231 64 S C 1.184 175.749 174.600 -0.058 0.000 0.996 64 S CA 0.642 58.813 58.200 -0.048 0.000 0.942 64 S CB -0.040 63.145 63.200 -0.026 0.000 0.768 64 S HN 0.684 nan 8.310 nan 0.000 0.520 65 Q N 0.137 119.899 119.800 -0.063 0.000 2.451 65 Q HA 0.277 4.616 4.340 -0.002 0.000 0.206 65 Q C 1.593 177.522 176.000 -0.117 0.000 0.947 65 Q CA 0.596 56.352 55.803 -0.078 0.000 0.937 65 Q CB -0.160 28.543 28.738 -0.059 0.000 1.025 65 Q HN 0.647 nan 8.270 nan 0.000 0.511 66 I N -0.332 120.156 120.570 -0.137 0.000 2.729 66 I HA -0.140 4.028 4.170 -0.002 0.000 0.256 66 I C 2.396 178.428 176.117 -0.141 0.000 1.115 66 I CA 0.742 61.941 61.300 -0.169 0.000 1.446 66 I CB -0.045 37.811 38.000 -0.240 0.000 1.176 66 I HN 0.121 nan 8.210 nan 0.000 0.446 67 S N 1.513 117.143 115.700 -0.117 0.000 2.402 67 S HA -0.090 4.379 4.470 -0.002 0.000 0.229 67 S C 1.479 176.049 174.600 -0.051 0.000 1.021 67 S CA 0.395 58.547 58.200 -0.080 0.000 0.974 67 S CB -0.504 62.655 63.200 -0.068 0.000 0.800 67 S HN 0.418 nan 8.310 nan 0.000 0.484 68 L N 1.311 122.504 121.223 -0.051 0.000 4.001 68 L HA -0.203 4.135 4.340 -0.002 0.000 0.413 68 L C 0.266 177.157 176.870 0.035 0.000 1.185 68 L CA 0.797 55.627 54.840 -0.016 0.000 0.963 68 L CB -1.860 40.182 42.059 -0.027 0.000 1.976 68 L HN 0.614 nan 8.230 nan 0.000 0.939 69 D N -1.351 119.063 120.400 0.023 0.000 2.469 69 D HA 0.300 4.939 4.640 -0.002 0.000 0.213 69 D C 1.376 177.691 176.300 0.024 0.000 1.135 69 D CA 0.670 54.697 54.000 0.046 0.000 0.834 69 D CB 0.683 41.512 40.800 0.049 0.000 1.009 69 D HN 0.335 nan 8.370 nan 0.000 0.507 70 G N 0.902 109.707 108.800 0.010 0.000 2.195 70 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.246 70 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.246 70 G C -0.267 174.630 174.900 -0.006 0.000 0.984 70 G CA 0.388 45.491 45.100 0.005 0.000 0.633 70 G HN 0.773 nan 8.290 nan 0.000 0.525 71 D N -1.108 119.282 120.400 -0.017 0.000 2.677 71 D HA 0.636 5.274 4.640 -0.002 0.000 0.298 71 D C 0.963 177.241 176.300 -0.036 0.000 1.250 71 D CA 0.300 54.286 54.000 -0.024 0.000 0.888 71 D CB 0.519 41.303 40.800 -0.026 0.000 1.397 71 D HN 0.724 nan 8.370 nan 0.000 0.461 72 G N -0.583 108.198 108.800 -0.032 0.000 2.935 72 G HA2 0.227 4.185 3.960 -0.002 0.000 0.157 72 G HA3 0.227 4.185 3.960 -0.002 0.000 0.157 72 G C -0.171 174.690 174.900 -0.066 0.000 1.712 72 G CA -0.774 44.305 45.100 -0.036 0.000 1.071 72 G HN 0.478 nan 8.290 nan 0.000 0.539 73 R N 1.684 122.150 120.500 -0.057 0.000 2.522 73 R HA 0.223 4.561 4.340 -0.002 0.000 0.284 73 R C -0.386 175.812 176.300 -0.170 0.000 1.032 73 R CA 0.757 56.793 56.100 -0.106 0.000 1.049 73 R CB 0.129 30.406 30.300 -0.038 0.000 0.956 73 R HN 0.759 nan 8.270 nan 0.000 0.422 74 D N 0.818 120.959 120.400 -0.431 0.000 2.626 74 D HA 0.170 4.808 4.640 -0.002 0.000 0.278 74 D C -0.398 175.235 176.300 -1.113 0.000 1.211 74 D CA -0.747 52.954 54.000 -0.498 0.000 0.903 74 D CB 1.439 42.077 40.800 -0.270 0.000 1.408 74 D HN 0.364 nan 8.370 nan 0.000 0.454 75 A N -0.278 122.108 122.820 -0.723 0.000 2.238 75 A HA 0.069 4.388 4.320 -0.002 0.000 0.208 75 A C 0.447 177.804 177.584 -0.378 0.000 1.177 75 A CA 0.527 52.160 52.037 -0.674 0.000 0.804 75 A CB -0.329 18.586 19.000 -0.141 0.000 0.823 75 A HN 0.457 nan 8.150 nan 0.000 0.482 76 D N 0.148 120.370 120.400 -0.295 0.000 2.427 76 D HA 0.301 4.939 4.640 -0.002 0.000 0.226 76 D C -2.388 173.885 176.300 -0.045 0.000 1.076 76 D CA -2.211 51.735 54.000 -0.090 0.000 0.849 76 D CB 1.615 42.405 40.800 -0.017 0.000 1.052 76 D HN 0.033 nan 8.370 nan 0.000 0.515 77 P HA 0.101 nan 4.420 nan 0.000 0.249 77 P C -0.068 177.307 177.300 0.124 0.000 1.544 77 P CA -0.548 62.584 63.100 0.054 0.000 0.932 77 P CB -0.720 31.035 31.700 0.092 0.000 1.524 78 F N 2.186 122.125 119.950 -0.018 0.000 2.578 78 F HA 0.110 4.635 4.527 -0.002 0.000 0.376 78 F C 0.660 176.460 175.800 0.000 0.000 1.085 78 F CA -0.416 57.548 58.000 -0.059 0.000 1.260 78 F CB 0.154 39.111 39.000 -0.071 0.000 1.095 78 F HN -0.167 nan 8.300 nan 0.000 0.573 79 D N 6.000 126.045 120.400 -0.593 0.000 2.359 79 D HA 0.007 4.646 4.640 -0.002 0.000 0.250 79 D C 0.913 176.831 176.300 -0.637 0.000 1.264 79 D CA 0.137 53.894 54.000 -0.405 0.000 0.911 79 D CB 0.478 41.230 40.800 -0.079 0.000 1.056 79 D HN 0.556 nan 8.370 nan 0.000 0.499 80 E N 2.386 122.407 120.200 -0.299 0.000 2.268 80 E HA 0.052 4.401 4.350 -0.002 0.000 0.195 80 E C 1.046 177.715 176.600 0.115 0.000 0.995 80 E CA 0.722 57.088 56.400 -0.056 0.000 0.836 80 E CB -0.123 29.629 29.700 0.086 0.000 0.763 80 E HN 0.698 nan 8.360 nan 0.000 0.491 81 G N 2.778 111.584 108.800 0.010 0.000 3.367 81 G HA2 -0.081 3.877 3.960 -0.002 0.000 0.686 81 G HA3 -0.081 3.877 3.960 -0.002 0.000 0.686 81 G C -0.443 174.397 174.900 -0.099 0.000 1.146 81 G CA -0.172 44.810 45.100 -0.198 0.000 0.913 81 G HN 0.144 nan 8.290 nan 0.000 0.554 82 D N 1.023 121.285 120.400 -0.230 0.000 2.336 82 D HA 0.070 4.709 4.640 -0.002 0.000 0.228 82 D C 1.400 177.631 176.300 -0.115 0.000 1.120 82 D CA -0.249 53.648 54.000 -0.172 0.000 0.839 82 D CB -0.182 40.525 40.800 -0.155 0.000 0.932 82 D HN 0.789 nan 8.370 nan 0.000 0.509 83 W N 1.853 123.038 121.300 -0.192 0.000 2.186 83 W HA 0.302 4.960 4.660 -0.003 0.000 0.355 83 W C -0.681 175.854 176.519 0.025 0.000 1.293 83 W CA -0.627 56.624 57.345 -0.158 0.000 1.316 83 W CB -0.553 28.791 29.460 -0.192 0.000 1.212 83 W HN -0.012 nan 8.180 nan 0.000 0.610 84 F N 0.272 120.158 119.950 -0.106 0.000 2.719 84 F HA 0.531 5.056 4.527 -0.003 0.000 0.309 84 F C -1.433 174.361 175.800 -0.009 0.000 1.138 84 F CA -1.224 56.579 58.000 -0.328 0.000 0.943 84 F CB 0.997 39.818 39.000 -0.298 0.000 1.304 84 F HN 0.378 nan 8.300 nan 0.000 0.445 85 D N -0.200 120.269 120.400 0.116 0.000 2.781 85 D HA 0.337 4.976 4.640 -0.002 0.000 0.295 85 D C -0.559 175.826 176.300 0.143 0.000 1.143 85 D CA -1.066 52.958 54.000 0.041 0.000 1.076 85 D CB 0.757 41.604 40.800 0.079 0.000 1.444 85 D HN 0.866 nan 8.370 nan 0.000 0.567 86 N N -1.242 117.474 118.700 0.027 0.000 2.725 86 N HA -0.189 4.550 4.740 -0.002 0.000 0.249 86 N C -0.680 175.085 175.510 0.425 0.000 1.103 86 N CA 0.944 54.105 53.050 0.186 0.000 0.707 86 N CB -0.916 37.687 38.487 0.194 0.000 1.043 86 N HN 0.551 nan 8.380 nan 0.000 0.553 87 W N -3.416 118.036 121.300 0.254 0.000 5.963 87 W HA -0.311 4.348 4.660 -0.002 0.000 0.400 87 W C 1.254 177.820 176.519 0.079 0.000 1.530 87 W CA 0.425 57.906 57.345 0.226 0.000 1.004 87 W CB -2.300 27.300 29.460 0.233 0.000 2.706 87 W HN 0.451 nan 8.180 nan 0.000 1.495 88 A N -0.996 121.941 122.820 0.194 0.000 2.168 88 A HA -0.016 4.303 4.320 -0.002 0.000 0.215 88 A C 1.510 178.955 177.584 -0.231 0.000 1.152 88 A CA 1.603 53.626 52.037 -0.023 0.000 0.716 88 A CB -0.224 18.756 19.000 -0.034 0.000 0.794 88 A HN 0.420 nan 8.150 nan 0.000 0.465 89 c N -1.460 116.877 118.600 -0.438 0.000 2.884 89 c HA 0.468 5.037 4.570 -0.002 0.000 0.287 89 c C 2.007 175.988 174.090 -0.181 0.000 1.310 89 c CA -0.420 55.638 56.329 -0.451 0.000 1.725 89 c CB -0.746 41.230 42.510 -0.890 0.000 2.060 89 c HN 0.647 nan 8.230 nan 0.000 0.618 90 G N 0.130 108.912 108.800 -0.031 0.000 2.534 90 G HA2 0.441 4.400 3.960 -0.002 0.000 0.220 90 G HA3 0.441 4.400 3.960 -0.002 0.000 0.220 90 G C 1.151 176.191 174.900 0.235 0.000 1.699 90 G CA 0.833 45.995 45.100 0.104 0.000 0.769 90 G HN 0.855 nan 8.290 nan 0.000 0.632 91 G N -0.957 107.939 108.800 0.161 0.000 2.147 91 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.244 91 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.244 91 G C 0.196 175.164 174.900 0.113 0.000 1.005 91 G CA 0.415 45.606 45.100 0.152 0.000 0.713 91 G HN 0.986 nan 8.290 nan 0.000 0.515 92 Y N 1.798 121.975 120.300 -0.205 0.000 2.712 92 Y HA 0.416 4.964 4.550 -0.002 0.000 0.333 92 Y C -0.701 174.939 175.900 -0.433 0.000 1.225 92 Y CA -0.348 57.282 58.100 -0.784 0.000 1.499 92 Y CB 1.006 38.992 38.460 -0.790 0.000 1.288 92 Y HN 0.089 nan 8.280 nan 0.000 0.575 93 P HA 0.084 nan 4.420 nan 0.000 0.262 93 P C -1.008 176.052 177.300 -0.400 0.000 1.651 93 P CA -0.160 62.085 63.100 -1.425 0.000 1.119 93 P CB 0.068 30.941 31.700 -1.379 0.000 1.552 94 D N 2.928 123.300 120.400 -0.045 0.000 2.412 94 D HA -0.010 4.628 4.640 -0.002 0.000 0.257 94 D C -1.084 175.483 176.300 0.445 0.000 1.217 94 D CA -1.658 52.448 54.000 0.176 0.000 0.897 94 D CB 1.140 42.030 40.800 0.150 0.000 1.132 94 D HN 0.100 nan 8.370 nan 0.000 0.493 95 P HA -0.122 nan 4.420 nan 0.000 0.222 95 P C 0.883 178.246 177.300 0.105 0.000 1.147 95 P CA 0.823 64.073 63.100 0.250 0.000 0.790 95 P CB 0.261 32.046 31.700 0.142 0.000 0.780 96 R N -0.070 120.497 120.500 0.112 0.000 2.307 96 R HA 0.083 4.421 4.340 -0.002 0.000 0.199 96 R C 1.699 178.047 176.300 0.081 0.000 1.000 96 R CA 0.653 56.790 56.100 0.060 0.000 1.023 96 R CB -0.103 30.230 30.300 0.055 0.000 0.908 96 R HN 0.252 nan 8.270 nan 0.000 0.473 97 K N -0.146 120.352 120.400 0.163 0.000 2.374 97 K HA 0.037 4.356 4.320 -0.002 0.000 0.202 97 K C 1.120 177.779 176.600 0.099 0.000 1.040 97 K CA -0.091 56.335 56.287 0.230 0.000 1.085 97 K CB 0.665 33.359 32.500 0.323 0.000 0.873 97 K HN 0.124 nan 8.250 nan 0.000 0.539 98 E N 2.298 122.274 120.200 -0.374 0.000 2.058 98 E HA -0.169 4.180 4.350 -0.002 0.000 0.194 98 E C 0.230 176.510 176.600 -0.533 0.000 0.997 98 E CA 1.164 56.840 56.400 -1.208 0.000 0.801 98 E CB 0.351 29.295 29.700 -1.259 0.000 0.746 98 E HN 0.235 nan 8.360 nan 0.000 0.450 99 R N -1.379 118.840 120.500 -0.468 0.000 2.664 99 R HA 0.483 4.822 4.340 -0.002 0.000 0.266 99 R C -1.520 174.266 176.300 -0.856 0.000 1.046 99 R CA -0.766 54.868 56.100 -0.777 0.000 0.885 99 R CB 1.540 31.567 30.300 -0.455 0.000 1.254 99 R HN -0.026 nan 8.270 nan 0.000 0.465 100 S N 0.614 115.643 115.700 -1.118 0.000 2.533 100 S HA 0.353 4.821 4.470 -0.002 0.000 0.271 100 S C -1.365 173.022 174.600 -0.356 0.000 1.143 100 S CA -0.829 57.012 58.200 -0.597 0.000 0.891 100 S CB 1.681 64.609 63.200 -0.454 0.000 1.105 100 S HN 0.621 nan 8.310 nan 0.000 0.468 101 D N 2.141 122.420 120.400 -0.203 0.000 2.358 101 D HA 0.290 4.928 4.640 -0.002 0.000 0.244 101 D C 0.163 176.362 176.300 -0.169 0.000 1.163 101 D CA 0.161 54.084 54.000 -0.129 0.000 0.945 101 D CB 1.027 41.762 40.800 -0.109 0.000 1.152 101 D HN 0.507 nan 8.370 nan 0.000 0.451 102 S N -0.195 115.361 115.700 -0.240 0.000 2.552 102 S HA 0.016 4.485 4.470 -0.002 0.000 0.289 102 S C 1.495 175.625 174.600 -0.783 0.000 1.304 102 S CA -0.294 57.541 58.200 -0.608 0.000 1.063 102 S CB 0.667 63.198 63.200 -1.114 0.000 0.848 102 S HN 0.508 nan 8.310 nan 0.000 0.499 103 S N 2.245 117.571 115.700 -0.622 0.000 2.458 103 S HA -0.051 4.418 4.470 -0.002 0.000 0.223 103 S C 0.533 175.022 174.600 -0.186 0.000 1.019 103 S CA 0.050 58.065 58.200 -0.309 0.000 0.937 103 S CB -0.904 62.231 63.200 -0.109 0.000 0.788 103 S HN 0.922 nan 8.310 nan 0.000 0.511 104 W N 1.465 122.792 121.300 0.045 0.000 5.692 104 W HA -0.265 4.392 4.660 -0.004 0.000 0.371 104 W C 1.244 177.808 176.519 0.076 0.000 1.354 104 W CA 0.422 57.785 57.345 0.030 0.000 0.955 104 W CB -2.581 26.887 29.460 0.014 0.000 2.465 104 W HN 0.542 nan 8.180 nan 0.000 1.554 105 H N 0.551 119.683 119.070 0.103 0.000 2.319 105 H HA -0.166 4.389 4.556 -0.000 0.000 0.297 105 H C 2.206 177.598 175.328 0.106 0.000 1.097 105 H CA 2.438 58.526 56.048 0.067 0.000 1.285 105 H CB -0.503 29.254 29.762 -0.009 0.000 1.368 105 H HN 0.348 nan 8.280 nan 0.000 0.495 106 G N -0.649 108.293 108.800 0.236 0.000 2.450 106 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.220 106 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.220 106 G C 1.940 176.899 174.900 0.099 0.000 1.130 106 G CA 0.934 46.129 45.100 0.158 0.000 0.760 106 G HN 0.407 nan 8.290 nan 0.000 0.557 107 S N -0.737 115.032 115.700 0.114 0.000 2.414 107 S HA -0.022 4.447 4.470 -0.002 0.000 0.227 107 S C 1.961 176.568 174.600 0.010 0.000 1.022 107 S CA 0.504 58.731 58.200 0.046 0.000 0.958 107 S CB -0.335 62.882 63.200 0.028 0.000 0.797 107 S HN 0.547 nan 8.310 nan 0.000 0.493 108 H N 1.451 120.500 119.070 -0.035 0.000 2.326 108 H HA 0.019 4.572 4.556 -0.004 0.000 0.301 108 H C 2.089 177.367 175.328 -0.082 0.000 1.081 108 H CA 1.566 57.574 56.048 -0.066 0.000 1.334 108 H CB -0.334 29.387 29.762 -0.069 0.000 1.385 108 H HN 0.176 nan 8.280 nan 0.000 0.504 109 V N 1.429 121.374 119.914 0.053 0.000 2.287 109 V HA -0.292 3.827 4.120 -0.002 0.000 0.248 109 V C 3.057 179.152 176.094 0.001 0.000 1.053 109 V CA 1.765 64.067 62.300 0.004 0.000 1.027 109 V CB -1.246 30.550 31.823 -0.043 0.000 0.646 109 V HN 0.572 nan 8.190 nan 0.000 0.447 110 A N 0.391 123.216 122.820 0.009 0.000 1.902 110 A HA -0.106 4.213 4.320 -0.002 0.000 0.217 110 A C 2.413 179.993 177.584 -0.006 0.000 1.181 110 A CA 1.966 54.012 52.037 0.014 0.000 0.623 110 A CB -1.201 17.816 19.000 0.027 0.000 0.818 110 A HN 0.549 nan 8.150 nan 0.000 0.443 111 G N -1.286 107.483 108.800 -0.051 0.000 2.422 111 G HA2 -0.124 3.835 3.960 -0.002 0.000 0.218 111 G HA3 -0.124 3.835 3.960 -0.002 0.000 0.218 111 G C 1.530 176.435 174.900 0.008 0.000 1.146 111 G CA 1.575 46.643 45.100 -0.052 0.000 0.769 111 G HN 0.428 nan 8.290 nan 0.000 0.547 112 T N 1.255 115.796 114.554 -0.023 0.000 2.746 112 T HA -0.060 4.289 4.350 -0.002 0.000 0.267 112 T C 2.361 177.067 174.700 0.010 0.000 1.039 112 T CA 1.010 63.116 62.100 0.009 0.000 1.142 112 T CB -0.115 68.681 68.868 -0.120 0.000 0.866 112 T HN 0.266 nan 8.240 nan 0.000 0.444 113 I N 0.537 121.110 120.570 0.004 0.000 2.193 113 I HA 0.012 4.181 4.170 -0.002 0.000 0.240 113 I C 1.653 177.798 176.117 0.046 0.000 1.084 113 I CA 1.076 62.386 61.300 0.017 0.000 1.365 113 I CB 0.007 38.021 38.000 0.024 0.000 1.064 113 I HN 0.167 nan 8.210 nan 0.000 0.410 114 A N 0.292 123.145 122.820 0.055 0.000 3.165 114 A HA 0.673 4.992 4.320 -0.002 0.000 0.212 114 A C 0.169 177.795 177.584 0.070 0.000 0.935 114 A CA -0.336 51.746 52.037 0.074 0.000 1.100 114 A CB -0.465 18.571 19.000 0.060 0.000 1.260 114 A HN 0.139 nan 8.150 nan 0.000 0.532 115 A N 0.234 123.095 122.820 0.069 0.000 2.540 115 A HA 0.452 4.771 4.320 -0.002 0.000 0.239 115 A C 0.629 178.243 177.584 0.051 0.000 1.061 115 A CA 0.181 52.250 52.037 0.052 0.000 0.758 115 A CB -0.121 18.921 19.000 0.070 0.000 0.991 115 A HN 1.148 nan 8.150 nan 0.000 0.502 116 V N 3.674 123.612 119.914 0.040 0.000 2.539 116 V HA 0.111 4.230 4.120 -0.002 0.000 0.300 116 V C 0.863 176.922 176.094 -0.059 0.000 1.019 116 V CA 0.759 63.067 62.300 0.013 0.000 1.160 116 V CB -0.373 31.468 31.823 0.031 0.000 0.901 116 V HN 0.916 nan 8.190 nan 0.000 0.481 117 T N 5.071 119.521 114.554 -0.173 0.000 2.885 117 T HA 0.411 4.760 4.350 -0.002 0.000 0.285 117 T C 0.656 175.110 174.700 -0.410 0.000 1.019 117 T CA -0.493 61.358 62.100 -0.414 0.000 1.010 117 T CB 1.098 69.400 68.868 -0.943 0.000 1.022 117 T HN 0.769 nan 8.240 nan 0.000 0.466 118 N N 1.692 120.150 118.700 -0.404 0.000 2.800 118 N HA -0.147 4.592 4.740 -0.002 0.000 0.250 118 N C 0.221 175.625 175.510 -0.176 0.000 1.078 118 N CA 0.878 53.748 53.050 -0.299 0.000 0.804 118 N CB -1.041 37.251 38.487 -0.325 0.000 1.135 118 N HN 0.823 nan 8.380 nan 0.000 0.565 119 N N -0.755 117.862 118.700 -0.138 0.000 2.279 119 N HA 0.209 4.948 4.740 -0.002 0.000 0.226 119 N C 1.213 176.683 175.510 -0.067 0.000 1.126 119 N CA 1.013 54.015 53.050 -0.080 0.000 0.846 119 N CB 0.158 38.618 38.487 -0.044 0.000 1.050 119 N HN 0.607 nan 8.380 nan 0.000 0.502 120 R N 0.519 120.963 120.500 -0.093 0.000 3.075 120 R HA -0.264 4.075 4.340 -0.002 0.000 0.235 120 R C 0.913 177.166 176.300 -0.079 0.000 0.799 120 R CA 1.779 57.827 56.100 -0.087 0.000 1.783 120 R CB -2.857 27.401 30.300 -0.070 0.000 1.344 120 R HN 0.708 nan 8.270 nan 0.000 0.587 121 I N -2.153 118.395 120.570 -0.037 0.000 2.638 121 I HA 0.603 4.772 4.170 -0.002 0.000 0.286 121 I C 1.680 177.786 176.117 -0.019 0.000 1.088 121 I CA 0.403 61.700 61.300 -0.005 0.000 1.397 121 I CB 1.158 39.202 38.000 0.073 0.000 1.414 121 I HN 1.673 nan 8.210 nan 0.000 0.566 122 G N 4.199 112.938 108.800 -0.102 0.000 2.561 122 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.289 122 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.289 122 G C 0.057 174.844 174.900 -0.190 0.000 1.169 122 G CA 0.837 45.705 45.100 -0.386 0.000 0.980 122 G HN 1.693 nan 8.290 nan 0.000 0.550 123 V N -2.321 117.560 119.914 -0.055 0.000 3.182 123 V HA 1.028 5.147 4.120 -0.002 0.000 0.311 123 V C 0.526 176.681 176.094 0.103 0.000 1.221 123 V CA 0.146 62.477 62.300 0.050 0.000 1.060 123 V CB 1.141 33.007 31.823 0.072 0.000 1.164 123 V HN 2.611 nan 8.190 nan 0.000 0.466 124 A N -0.595 122.366 122.820 0.235 0.000 2.350 124 A HA 0.993 5.312 4.320 -0.002 0.000 0.318 124 A C 0.098 177.910 177.584 0.380 0.000 1.132 124 A CA -0.255 51.909 52.037 0.212 0.000 0.811 124 A CB 1.266 20.403 19.000 0.228 0.000 1.313 124 A HN 1.930 nan 8.150 nan 0.000 0.454 125 G N -1.139 107.783 108.800 0.204 0.000 2.454 125 G HA2 0.478 4.437 3.960 -0.002 0.000 0.329 125 G HA3 0.478 4.437 3.960 -0.002 0.000 0.329 125 G C 0.591 175.555 174.900 0.106 0.000 1.177 125 G CA -0.160 45.050 45.100 0.184 0.000 0.951 125 G HN 0.663 nan 8.290 nan 0.000 0.485 126 V N 1.133 121.009 119.914 -0.063 0.000 2.255 126 V HA -0.081 4.038 4.120 -0.002 0.000 0.247 126 V C 2.111 178.348 176.094 0.239 0.000 1.051 126 V CA 2.394 64.685 62.300 -0.015 0.000 1.018 126 V CB -0.520 31.252 31.823 -0.085 0.000 0.641 126 V HN 0.849 nan 8.190 nan 0.000 0.445 127 A N -0.709 122.179 122.820 0.113 0.000 3.056 127 A HA 0.469 4.788 4.320 -0.002 0.000 0.328 127 A C 0.602 178.173 177.584 -0.022 0.000 1.233 127 A CA -0.518 51.541 52.037 0.037 0.000 0.965 127 A CB -0.437 18.575 19.000 0.020 0.000 1.123 127 A HN 0.615 nan 8.150 nan 0.000 0.502 128 Y N -1.224 119.059 120.300 -0.029 0.000 2.583 128 Y HA 0.265 4.810 4.550 -0.008 0.000 0.293 128 Y C 1.429 177.283 175.900 -0.076 0.000 1.157 128 Y CA 0.446 58.488 58.100 -0.097 0.000 1.315 128 Y CB -0.354 37.971 38.460 -0.224 0.000 1.021 128 Y HN 0.311 nan 8.280 nan 0.000 0.536 129 G N 0.204 108.871 108.800 -0.222 0.000 2.777 129 G HA2 0.327 4.285 3.960 -0.002 0.000 0.211 129 G HA3 0.327 4.285 3.960 -0.002 0.000 0.211 129 G C 0.758 175.637 174.900 -0.035 0.000 1.149 129 G CA 0.205 45.242 45.100 -0.106 0.000 0.785 129 G HN 0.624 nan 8.290 nan 0.000 0.536 130 A N -0.016 122.789 122.820 -0.025 0.000 2.259 130 A HA 0.750 5.068 4.320 -0.002 0.000 0.278 130 A C 0.055 177.654 177.584 0.024 0.000 1.107 130 A CA -0.214 51.824 52.037 0.003 0.000 0.828 130 A CB 0.822 19.825 19.000 0.005 0.000 1.111 130 A HN 0.087 nan 8.150 nan 0.000 0.498 131 K N -0.595 119.821 120.400 0.028 0.000 2.435 131 K HA 0.612 4.931 4.320 -0.002 0.000 0.251 131 K C -1.633 174.996 176.600 0.047 0.000 0.954 131 K CA -0.617 55.694 56.287 0.040 0.000 0.820 131 K CB 1.986 34.510 32.500 0.039 0.000 1.292 131 K HN 0.347 nan 8.250 nan 0.000 0.436 132 V N 1.654 121.606 119.914 0.062 0.000 2.495 132 V HA 0.324 4.443 4.120 -0.002 0.000 0.298 132 V C -0.482 175.673 176.094 0.101 0.000 1.031 132 V CA -0.959 61.386 62.300 0.075 0.000 0.871 132 V CB 1.987 33.854 31.823 0.073 0.000 0.988 132 V HN 0.411 nan 8.190 nan 0.000 0.432 133 V N 7.910 127.895 119.914 0.118 0.000 2.333 133 V HA 0.343 4.461 4.120 -0.002 0.000 0.274 133 V C -2.362 173.856 176.094 0.207 0.000 1.028 133 V CA -1.900 60.506 62.300 0.177 0.000 0.851 133 V CB 1.669 33.600 31.823 0.180 0.000 1.000 133 V HN 0.750 nan 8.190 nan 0.000 0.456 134 P HA 0.213 nan 4.420 nan 0.000 0.281 134 P C -0.567 176.888 177.300 0.259 0.000 1.286 134 P CA -0.096 63.123 63.100 0.198 0.000 0.772 134 P CB 0.886 32.685 31.700 0.165 0.000 0.862 135 V N 5.461 125.529 119.914 0.258 0.000 2.277 135 V HA 0.275 4.394 4.120 -0.002 0.000 0.269 135 V C 0.888 177.122 176.094 0.234 0.000 1.036 135 V CA -0.567 61.917 62.300 0.308 0.000 0.821 135 V CB 0.311 32.309 31.823 0.293 0.000 1.052 135 V HN 0.444 nan 8.190 nan 0.000 0.462 136 R N 3.783 124.418 120.500 0.225 0.000 2.288 136 R HA 0.489 4.828 4.340 -0.002 0.000 0.330 136 R C 0.693 177.098 176.300 0.175 0.000 1.069 136 R CA 0.446 56.635 56.100 0.148 0.000 0.941 136 R CB 0.813 31.161 30.300 0.080 0.000 0.998 136 R HN 0.780 nan 8.270 nan 0.000 0.452 137 A N 5.780 128.675 122.820 0.125 0.000 2.390 137 A HA 0.275 4.594 4.320 -0.002 0.000 0.225 137 A C -0.134 177.471 177.584 0.036 0.000 1.232 137 A CA -0.209 51.893 52.037 0.109 0.000 0.964 137 A CB 0.604 19.669 19.000 0.109 0.000 1.064 137 A HN 0.549 nan 8.150 nan 0.000 0.525 138 L N -0.490 120.740 121.223 0.012 0.000 2.362 138 L HA 0.746 5.084 4.340 -0.002 0.000 0.275 138 L C 0.570 177.403 176.870 -0.062 0.000 0.998 138 L CA -0.511 54.307 54.840 -0.038 0.000 0.820 138 L CB 1.959 43.987 42.059 -0.050 0.000 1.270 138 L HN 0.227 nan 8.230 nan 0.000 0.415 139 G N 1.508 110.250 108.800 -0.098 0.000 3.253 139 G HA2 0.325 4.284 3.960 -0.002 0.000 0.175 139 G HA3 0.325 4.284 3.960 -0.002 0.000 0.175 139 G C -1.069 173.750 174.900 -0.136 0.000 1.098 139 G CA -0.761 44.271 45.100 -0.114 0.000 0.790 139 G HN 0.508 nan 8.290 nan 0.000 0.648 140 R N -0.451 119.952 120.500 -0.161 0.000 2.404 140 R HA 0.316 4.654 4.340 -0.002 0.000 0.315 140 R C -0.114 176.068 176.300 -0.197 0.000 1.032 140 R CA 0.688 56.678 56.100 -0.184 0.000 0.992 140 R CB -0.588 29.565 30.300 -0.245 0.000 0.959 140 R HN 0.815 nan 8.270 nan 0.000 0.428 141 c N 2.241 120.714 118.600 -0.213 0.000 4.552 141 c HA -0.134 4.435 4.570 -0.002 0.000 0.268 141 c C 1.080 175.090 174.090 -0.134 0.000 1.288 141 c CA 0.216 56.408 56.329 -0.228 0.000 1.776 141 c CB -2.496 39.864 42.510 -0.249 0.000 1.415 141 c HN 1.424 nan 8.230 nan 0.000 0.729 142 G N -0.367 108.362 108.800 -0.118 0.000 2.513 142 G HA2 0.459 4.418 3.960 -0.002 0.000 0.227 142 G HA3 0.459 4.418 3.960 -0.002 0.000 0.227 142 G C -0.013 174.843 174.900 -0.074 0.000 1.176 142 G CA 0.364 45.413 45.100 -0.085 0.000 0.967 142 G HN 2.407 nan 8.290 nan 0.000 0.587 143 G N -2.215 106.578 108.800 -0.013 0.000 2.682 143 G HA2 0.678 4.637 3.960 -0.002 0.000 0.290 143 G HA3 0.678 4.637 3.960 -0.002 0.000 0.290 143 G C -1.560 173.438 174.900 0.164 0.000 1.425 143 G CA -0.485 44.608 45.100 -0.012 0.000 0.807 143 G HN 0.867 nan 8.290 nan 0.000 0.482 144 Y N 0.243 120.580 120.300 0.062 0.000 2.299 144 Y HA 0.257 4.806 4.550 -0.002 0.000 0.326 144 Y C 1.793 177.749 175.900 0.095 0.000 1.164 144 Y CA -0.992 57.146 58.100 0.063 0.000 1.234 144 Y CB 1.138 39.626 38.460 0.045 0.000 1.219 144 Y HN 0.574 nan 8.280 nan 0.000 0.497 145 D N 0.065 120.608 120.400 0.240 0.000 2.133 145 D HA -0.226 4.413 4.640 -0.002 0.000 0.192 145 D C 2.029 178.382 176.300 0.088 0.000 1.001 145 D CA 2.114 56.184 54.000 0.117 0.000 0.844 145 D CB -0.137 40.587 40.800 -0.127 0.000 0.944 145 D HN 0.748 nan 8.370 nan 0.000 0.447 146 S N 0.363 116.118 115.700 0.092 0.000 2.423 146 S HA -0.179 4.290 4.470 -0.002 0.000 0.231 146 S C 1.494 176.179 174.600 0.142 0.000 1.014 146 S CA 1.187 59.438 58.200 0.084 0.000 0.965 146 S CB -0.204 63.039 63.200 0.072 0.000 0.785 146 S HN 0.266 nan 8.310 nan 0.000 0.495 147 D N 1.908 122.433 120.400 0.207 0.000 2.123 147 D HA 0.090 4.728 4.640 -0.002 0.000 0.200 147 D C 1.884 178.257 176.300 0.122 0.000 0.976 147 D CA 0.914 55.037 54.000 0.205 0.000 0.831 147 D CB -0.355 40.561 40.800 0.194 0.000 0.974 147 D HN 0.451 nan 8.370 nan 0.000 0.469 148 I N 0.702 121.360 120.570 0.146 0.000 2.179 148 I HA -0.235 3.934 4.170 -0.002 0.000 0.242 148 I C 2.311 178.485 176.117 0.094 0.000 1.088 148 I CA 0.850 62.237 61.300 0.145 0.000 1.357 148 I CB -0.125 38.047 38.000 0.287 0.000 1.051 148 I HN -0.115 nan 8.210 nan 0.000 0.409 149 S N 0.314 116.070 115.700 0.094 0.000 2.368 149 S HA -0.169 4.300 4.470 -0.002 0.000 0.224 149 S C 1.619 176.236 174.600 0.028 0.000 1.029 149 S CA 1.270 59.502 58.200 0.053 0.000 0.988 149 S CB -0.323 62.874 63.200 -0.004 0.000 0.838 149 S HN 0.407 nan 8.310 nan 0.000 0.462 150 D N 1.449 121.857 120.400 0.013 0.000 2.104 150 D HA -0.066 4.573 4.640 -0.002 0.000 0.194 150 D C 2.179 178.304 176.300 -0.291 0.000 0.994 150 D CA 1.387 55.397 54.000 0.016 0.000 0.830 150 D CB -0.914 39.972 40.800 0.144 0.000 0.959 150 D HN 0.449 nan 8.370 nan 0.000 0.452 151 G N 1.111 109.494 108.800 -0.696 0.000 2.440 151 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.218 151 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.218 151 G C 1.695 176.425 174.900 -0.283 0.000 1.154 151 G CA 1.283 45.725 45.100 -1.097 0.000 0.767 151 G HN 0.379 nan 8.290 nan 0.000 0.552 152 L N -1.713 119.465 121.223 -0.075 0.000 2.156 152 L HA 0.178 4.517 4.340 -0.002 0.000 0.208 152 L C 2.496 179.428 176.870 0.104 0.000 1.095 152 L CA 1.522 56.391 54.840 0.049 0.000 0.770 152 L CB -0.999 41.109 42.059 0.082 0.000 0.914 152 L HN 0.135 nan 8.230 nan 0.000 0.439 153 Y N -0.528 119.767 120.300 -0.008 0.000 2.163 153 Y HA -0.207 4.341 4.550 -0.002 0.000 0.288 153 Y C 2.358 178.293 175.900 0.059 0.000 1.136 153 Y CA 1.329 59.441 58.100 0.019 0.000 1.147 153 Y CB -0.902 37.572 38.460 0.024 0.000 0.987 153 Y HN 0.373 nan 8.280 nan 0.000 0.509 154 W N 1.009 122.203 121.300 -0.178 0.000 2.338 154 W HA -0.227 4.432 4.660 -0.003 0.000 0.304 154 W C 2.420 178.867 176.519 -0.121 0.000 1.212 154 W CA 2.860 60.103 57.345 -0.169 0.000 1.264 154 W CB -0.593 28.893 29.460 0.044 0.000 1.142 154 W HN 0.148 nan 8.180 nan 0.000 0.512 155 A N 0.537 123.398 122.820 0.069 0.000 1.940 155 A HA -0.111 4.208 4.320 -0.002 0.000 0.219 155 A C 2.030 179.488 177.584 -0.211 0.000 1.176 155 A CA 2.355 54.364 52.037 -0.048 0.000 0.631 155 A CB -1.436 17.620 19.000 0.094 0.000 0.814 155 A HN 0.443 nan 8.150 nan 0.000 0.446 156 A N -2.392 120.312 122.820 -0.194 0.000 2.169 156 A HA 0.404 4.723 4.320 -0.002 0.000 0.212 156 A C 1.780 179.197 177.584 -0.278 0.000 1.153 156 A CA 1.364 53.290 52.037 -0.185 0.000 0.756 156 A CB -0.602 18.338 19.000 -0.099 0.000 0.813 156 A HN 1.873 nan 8.150 nan 0.000 0.471 157 G N -2.249 106.288 108.800 -0.437 0.000 2.175 157 G HA2 0.040 3.999 3.960 -0.002 0.000 0.182 157 G HA3 0.040 3.999 3.960 -0.002 0.000 0.182 157 G C 0.605 175.208 174.900 -0.495 0.000 1.003 157 G CA 0.002 44.834 45.100 -0.446 0.000 0.666 157 G HN 1.294 nan 8.290 nan 0.000 0.506 158 G N -0.043 108.286 108.800 -0.784 0.000 2.406 158 G HA2 0.477 4.436 3.960 -0.002 0.000 0.251 158 G HA3 0.477 4.436 3.960 -0.002 0.000 0.251 158 G C 0.198 174.780 174.900 -0.529 0.000 1.271 158 G CA 0.156 44.518 45.100 -1.230 0.000 0.859 158 G HN 0.580 nan 8.290 nan 0.000 0.540 159 R N 1.837 122.246 120.500 -0.151 0.000 2.308 159 R HA 0.463 4.802 4.340 -0.002 0.000 0.305 159 R C -0.475 175.963 176.300 0.230 0.000 1.053 159 R CA -0.453 55.690 56.100 0.072 0.000 0.957 159 R CB 0.431 30.770 30.300 0.065 0.000 1.022 159 R HN 0.423 nan 8.270 nan 0.000 0.461 160 I N 3.489 124.213 120.570 0.256 0.000 2.465 160 I HA 0.322 4.491 4.170 -0.002 0.000 0.291 160 I C 0.136 176.332 176.117 0.132 0.000 1.014 160 I CA -1.065 60.375 61.300 0.234 0.000 1.093 160 I CB 2.012 40.185 38.000 0.289 0.000 1.267 160 I HN 0.745 nan 8.210 nan 0.000 0.431 161 A N 4.236 127.120 122.820 0.108 0.000 2.584 161 A HA 0.385 4.704 4.320 -0.002 0.000 0.239 161 A C 1.338 178.947 177.584 0.042 0.000 1.043 161 A CA 0.944 53.022 52.037 0.068 0.000 0.756 161 A CB -0.574 18.463 19.000 0.062 0.000 0.963 161 A HN 1.378 nan 8.150 nan 0.000 0.511 162 G N 1.319 110.134 108.800 0.025 0.000 2.205 162 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.261 162 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.261 162 G C 0.068 174.941 174.900 -0.045 0.000 0.980 162 G CA 0.466 45.569 45.100 0.004 0.000 0.632 162 G HN 0.966 nan 8.290 nan 0.000 0.533 163 I N 2.649 123.166 120.570 -0.089 0.000 2.389 163 I HA 0.370 4.539 4.170 -0.002 0.000 0.288 163 I C -1.965 174.096 176.117 -0.092 0.000 0.999 163 I CA -2.498 58.634 61.300 -0.280 0.000 1.129 163 I CB 2.094 39.743 38.000 -0.584 0.000 1.288 163 I HN -0.134 nan 8.210 nan 0.000 0.444 164 P HA 0.065 nan 4.420 nan 0.000 0.268 164 P C -0.532 176.888 177.300 0.199 0.000 1.204 164 P CA -0.172 62.976 63.100 0.081 0.000 0.768 164 P CB 0.437 32.202 31.700 0.108 0.000 0.842 165 E N 1.677 121.964 120.200 0.146 0.000 2.502 165 E HA -0.064 4.285 4.350 -0.002 0.000 0.261 165 E C 0.551 177.210 176.600 0.099 0.000 0.974 165 E CA 0.029 56.493 56.400 0.108 0.000 0.936 165 E CB 0.150 29.863 29.700 0.020 0.000 0.926 165 E HN 0.352 nan 8.360 nan 0.000 0.459 166 N N 2.634 121.243 118.700 -0.152 0.000 2.427 166 N HA -0.069 4.670 4.740 -0.002 0.000 0.269 166 N C 0.527 175.908 175.510 -0.215 0.000 1.235 166 N CA 0.182 52.991 53.050 -0.401 0.000 0.934 166 N CB 0.445 38.133 38.487 -1.332 0.000 1.121 166 N HN 0.339 nan 8.380 nan 0.000 0.480 167 R N 2.427 122.889 120.500 -0.063 0.000 2.276 167 R HA 0.069 4.408 4.340 -0.002 0.000 0.203 167 R C -0.296 175.962 176.300 -0.069 0.000 1.017 167 R CA 0.541 56.616 56.100 -0.041 0.000 1.010 167 R CB -0.001 30.310 30.300 0.019 0.000 0.900 167 R HN 0.536 nan 8.270 nan 0.000 0.469 168 N N 1.352 119.984 118.700 -0.114 0.000 2.723 168 N HA 0.190 4.929 4.740 -0.002 0.000 0.290 168 N C -2.661 172.749 175.510 -0.166 0.000 1.882 168 N CA -1.075 51.918 53.050 -0.095 0.000 0.851 168 N CB 1.679 40.155 38.487 -0.018 0.000 1.234 168 N HN 0.053 nan 8.380 nan 0.000 0.491 169 P HA 0.079 nan 4.420 nan 0.000 0.268 169 P C -0.513 176.705 177.300 -0.137 0.000 1.205 169 P CA -0.069 62.890 63.100 -0.234 0.000 0.771 169 P CB 1.075 32.645 31.700 -0.216 0.000 0.858 170 A N 2.805 125.553 122.820 -0.121 0.000 2.301 170 A HA 0.312 4.631 4.320 -0.002 0.000 0.312 170 A C 1.244 178.799 177.584 -0.048 0.000 1.182 170 A CA -0.476 51.525 52.037 -0.060 0.000 0.826 170 A CB 0.674 19.657 19.000 -0.028 0.000 1.134 170 A HN 0.395 nan 8.150 nan 0.000 0.501 171 K N 0.903 121.285 120.400 -0.031 0.000 2.228 171 K HA 0.123 4.442 4.320 -0.002 0.000 0.202 171 K C -0.114 176.480 176.600 -0.010 0.000 1.051 171 K CA 1.164 57.437 56.287 -0.022 0.000 0.960 171 K CB 0.058 32.546 32.500 -0.019 0.000 0.743 171 K HN 0.478 nan 8.250 nan 0.000 0.458 172 V N 1.547 121.460 119.914 -0.001 0.000 2.577 172 V HA 0.402 4.521 4.120 -0.002 0.000 0.303 172 V C -0.810 175.296 176.094 0.020 0.000 1.042 172 V CA -0.829 61.477 62.300 0.011 0.000 0.872 172 V CB 1.932 33.763 31.823 0.014 0.000 0.998 172 V HN -0.038 nan 8.190 nan 0.000 0.423 173 I N 3.748 124.335 120.570 0.028 0.000 2.382 173 I HA 0.401 4.570 4.170 -0.002 0.000 0.286 173 I C -0.211 175.932 176.117 0.044 0.000 1.002 173 I CA -0.363 60.961 61.300 0.040 0.000 1.135 173 I CB 1.637 39.662 38.000 0.042 0.000 1.288 173 I HN 0.633 nan 8.210 nan 0.000 0.448 174 N N 7.465 126.195 118.700 0.050 0.000 2.419 174 N HA 0.459 5.197 4.740 -0.002 0.000 0.264 174 N C -0.876 174.664 175.510 0.050 0.000 1.031 174 N CA -0.372 52.708 53.050 0.049 0.000 0.951 174 N CB 0.749 39.267 38.487 0.052 0.000 1.101 174 N HN 0.504 nan 8.380 nan 0.000 0.488 175 M N 2.505 122.125 119.600 0.033 0.000 2.065 175 M HA 0.194 4.672 4.480 -0.002 0.000 0.308 175 M C -0.490 175.809 176.300 -0.001 0.000 0.939 175 M CA -0.458 54.849 55.300 0.011 0.000 0.890 175 M CB 1.191 33.779 32.600 -0.020 0.000 1.383 175 M HN 0.376 nan 8.290 nan 0.000 0.381 176 S N 4.491 120.222 115.700 0.051 0.000 4.139 176 S HA 0.464 4.933 4.470 -0.002 0.000 0.215 176 S C -0.382 174.268 174.600 0.083 0.000 1.390 176 S CA -0.468 57.789 58.200 0.094 0.000 0.885 176 S CB -0.811 62.482 63.200 0.154 0.000 1.560 176 S HN 0.580 nan 8.310 nan 0.000 0.449 177 L N -1.701 119.486 121.223 -0.061 0.000 3.079 177 L HA 1.024 5.363 4.340 -0.002 0.000 0.278 177 L C -0.447 176.225 176.870 -0.330 0.000 1.026 177 L CA -0.616 54.125 54.840 -0.164 0.000 0.963 177 L CB 0.611 42.581 42.059 -0.148 0.000 1.526 177 L HN 0.329 nan 8.230 nan 0.000 0.397 178 G N -0.697 107.860 108.800 -0.405 0.000 2.368 178 G HA2 0.671 4.630 3.960 -0.002 0.000 0.302 178 G HA3 0.671 4.630 3.960 -0.002 0.000 0.302 178 G C -1.157 173.539 174.900 -0.340 0.000 1.329 178 G CA 0.262 44.968 45.100 -0.656 0.000 0.935 178 G HN 2.239 nan 8.290 nan 0.000 0.590 179 S N -1.120 114.408 115.700 -0.285 0.000 2.703 179 S HA 0.685 5.154 4.470 -0.002 0.000 0.273 179 S C -1.804 172.854 174.600 0.097 0.000 1.178 179 S CA -0.819 57.381 58.200 0.000 0.000 0.838 179 S CB 1.770 65.054 63.200 0.141 0.000 1.178 179 S HN 0.681 nan 8.310 nan 0.000 0.494 180 D N 0.634 121.099 120.400 0.109 0.000 2.345 180 D HA 0.653 5.292 4.640 -0.002 0.000 0.247 180 D C 0.650 177.045 176.300 0.158 0.000 1.108 180 D CA 1.808 55.869 54.000 0.102 0.000 0.894 180 D CB 0.824 41.659 40.800 0.058 0.000 1.203 180 D HN 1.213 nan 8.370 nan 0.000 0.430 181 G N 1.185 110.065 108.800 0.133 0.000 2.406 181 G HA2 -0.024 3.935 3.960 -0.002 0.000 0.680 181 G HA3 -0.024 3.935 3.960 -0.002 0.000 0.680 181 G C -1.033 173.941 174.900 0.124 0.000 1.338 181 G CA -0.965 44.199 45.100 0.107 0.000 0.941 181 G HN 0.283 nan 8.290 nan 0.000 0.633 182 Q N -0.893 118.945 119.800 0.063 0.000 2.373 182 Q HA 0.353 4.692 4.340 -0.002 0.000 0.255 182 Q C 1.089 177.107 176.000 0.031 0.000 0.980 182 Q CA -0.308 55.531 55.803 0.060 0.000 0.882 182 Q CB 1.306 30.061 28.738 0.028 0.000 1.249 182 Q HN 0.988 nan 8.270 nan 0.000 0.438 183 c N 2.792 121.434 118.600 0.070 0.000 2.465 183 c HA 0.034 4.603 4.570 -0.002 0.000 0.402 183 c C 0.998 175.019 174.090 -0.114 0.000 1.448 183 c CA 0.100 56.429 56.329 -0.000 0.000 1.589 183 c CB -0.984 41.570 42.510 0.074 0.000 2.535 183 c HN 0.802 nan 8.230 nan 0.000 0.600 184 S N 5.242 120.779 115.700 -0.272 0.000 2.603 184 S HA 0.169 4.638 4.470 -0.002 0.000 0.268 184 S C 0.508 175.046 174.600 -0.103 0.000 1.317 184 S CA -0.192 57.890 58.200 -0.197 0.000 1.012 184 S CB 0.379 63.403 63.200 -0.294 0.000 0.926 184 S HN 0.949 nan 8.310 nan 0.000 0.539 185 Y N 2.701 122.925 120.300 -0.125 0.000 2.081 185 Y HA -0.278 4.271 4.550 -0.001 0.000 0.280 185 Y C 2.335 178.174 175.900 -0.102 0.000 1.163 185 Y CA 2.551 60.595 58.100 -0.093 0.000 1.135 185 Y CB -0.880 37.534 38.460 -0.077 0.000 0.970 185 Y HN 0.857 nan 8.280 nan 0.000 0.498 186 N N 0.212 118.821 118.700 -0.151 0.000 2.084 186 N HA -0.188 4.550 4.740 -0.002 0.000 0.190 186 N C 1.912 177.258 175.510 -0.272 0.000 1.030 186 N CA 1.857 54.761 53.050 -0.243 0.000 0.849 186 N CB -0.627 37.813 38.487 -0.079 0.000 1.012 186 N HN 0.508 nan 8.380 nan 0.000 0.423 187 A N -0.092 122.575 122.820 -0.255 0.000 1.902 187 A HA -0.193 4.126 4.320 -0.002 0.000 0.217 187 A C 2.191 179.692 177.584 -0.138 0.000 1.181 187 A CA 1.748 53.657 52.037 -0.212 0.000 0.623 187 A CB -0.988 17.772 19.000 -0.401 0.000 0.818 187 A HN 0.460 nan 8.150 nan 0.000 0.443 188 Q N -0.203 119.497 119.800 -0.167 0.000 2.096 188 Q HA -0.138 4.201 4.340 -0.002 0.000 0.204 188 Q C 2.037 177.929 176.000 -0.180 0.000 0.982 188 Q CA 2.662 58.388 55.803 -0.128 0.000 0.850 188 Q CB -0.986 27.678 28.738 -0.123 0.000 0.901 188 Q HN 0.601 nan 8.270 nan 0.000 0.422 189 T N 0.485 114.840 114.554 -0.333 0.000 2.684 189 T HA -0.148 4.201 4.350 -0.002 0.000 0.267 189 T C 1.624 176.183 174.700 -0.235 0.000 1.036 189 T CA 1.655 63.542 62.100 -0.356 0.000 1.148 189 T CB -0.144 68.376 68.868 -0.579 0.000 0.863 189 T HN 0.236 nan 8.240 nan 0.000 0.436 190 M N 0.500 119.975 119.600 -0.209 0.000 2.132 190 M HA 0.114 4.592 4.480 -0.002 0.000 0.263 190 M C 2.369 178.660 176.300 -0.015 0.000 1.065 190 M CA 1.170 56.384 55.300 -0.143 0.000 1.122 190 M CB -1.237 31.309 32.600 -0.091 0.000 1.365 190 M HN 0.266 nan 8.290 nan 0.000 0.411 191 I N 0.511 121.079 120.570 -0.004 0.000 2.208 191 I HA -0.325 3.844 4.170 -0.002 0.000 0.245 191 I C 1.928 178.059 176.117 0.024 0.000 1.097 191 I CA 1.285 62.607 61.300 0.037 0.000 1.363 191 I CB -0.562 37.469 38.000 0.050 0.000 1.051 191 I HN 0.238 nan 8.210 nan 0.000 0.413 192 D N 0.649 121.040 120.400 -0.015 0.000 2.117 192 D HA -0.138 4.501 4.640 -0.002 0.000 0.197 192 D C 2.349 178.654 176.300 0.008 0.000 0.987 192 D CA 1.163 55.155 54.000 -0.013 0.000 0.829 192 D CB -0.230 40.545 40.800 -0.042 0.000 0.961 192 D HN 0.288 nan 8.370 nan 0.000 0.460 193 R N 0.606 121.107 120.500 0.003 0.000 2.096 193 R HA 0.012 4.351 4.340 -0.002 0.000 0.235 193 R C 2.275 178.680 176.300 0.175 0.000 1.127 193 R CA 1.183 57.329 56.100 0.076 0.000 0.968 193 R CB -0.238 30.049 30.300 -0.021 0.000 0.861 193 R HN 0.097 nan 8.270 nan 0.000 0.440 194 A N 0.426 123.351 122.820 0.176 0.000 1.902 194 A HA -0.134 4.185 4.320 -0.002 0.000 0.217 194 A C 2.120 179.740 177.584 0.060 0.000 1.181 194 A CA 1.827 53.940 52.037 0.127 0.000 0.623 194 A CB -0.695 18.372 19.000 0.112 0.000 0.818 194 A HN 0.262 nan 8.150 nan 0.000 0.443 195 T N -0.400 114.184 114.554 0.050 0.000 2.777 195 T HA -0.099 4.250 4.350 -0.002 0.000 0.266 195 T C 2.023 176.738 174.700 0.024 0.000 1.040 195 T CA 1.311 63.429 62.100 0.030 0.000 1.141 195 T CB -0.215 68.669 68.868 0.025 0.000 0.868 195 T HN 0.467 nan 8.240 nan 0.000 0.444 196 R N 0.514 121.033 120.500 0.032 0.000 2.115 196 R HA 0.108 4.447 4.340 -0.002 0.000 0.230 196 R C 2.246 178.560 176.300 0.023 0.000 1.111 196 R CA 0.759 56.875 56.100 0.027 0.000 0.976 196 R CB -0.485 29.834 30.300 0.032 0.000 0.870 196 R HN 0.365 nan 8.270 nan 0.000 0.445 197 L N -0.551 120.689 121.223 0.029 0.000 2.456 197 L HA -0.039 4.300 4.340 -0.002 0.000 0.224 197 L C 1.289 178.150 176.870 -0.014 0.000 1.148 197 L CA 1.026 55.866 54.840 0.001 0.000 0.825 197 L CB 0.029 42.076 42.059 -0.021 0.000 0.937 197 L HN 0.526 nan 8.230 nan 0.000 0.450 198 G N -1.134 107.663 108.800 -0.005 0.000 2.184 198 G HA2 -0.173 3.785 3.960 -0.002 0.000 0.206 198 G HA3 -0.173 3.785 3.960 -0.002 0.000 0.206 198 G C 0.237 175.131 174.900 -0.010 0.000 0.995 198 G CA -0.192 44.902 45.100 -0.010 0.000 0.651 198 G HN 0.450 nan 8.290 nan 0.000 0.511 199 A N 0.218 123.034 122.820 -0.006 0.000 2.331 199 A HA 0.776 5.095 4.320 -0.002 0.000 0.283 199 A C 0.068 177.657 177.584 0.009 0.000 1.142 199 A CA -0.330 51.705 52.037 -0.004 0.000 0.812 199 A CB 1.070 20.067 19.000 -0.006 0.000 1.074 199 A HN 1.405 nan 8.150 nan 0.000 0.497 200 L N 3.861 125.089 121.223 0.008 0.000 2.290 200 L HA 0.498 4.837 4.340 -0.002 0.000 0.284 200 L C -0.474 176.410 176.870 0.023 0.000 1.078 200 L CA 0.170 55.019 54.840 0.015 0.000 0.815 200 L CB 1.202 43.268 42.059 0.011 0.000 1.162 200 L HN 0.372 nan 8.230 nan 0.000 0.435 201 V N 6.555 126.487 119.914 0.031 0.000 2.333 201 V HA 0.380 4.498 4.120 -0.002 0.000 0.274 201 V C -0.161 175.955 176.094 0.036 0.000 1.028 201 V CA -0.582 61.741 62.300 0.038 0.000 0.851 201 V CB 1.346 33.199 31.823 0.050 0.000 1.000 201 V HN 0.539 nan 8.190 nan 0.000 0.456 202 V N 6.583 126.518 119.914 0.035 0.000 2.370 202 V HA 0.643 4.762 4.120 -0.002 0.000 0.283 202 V C -0.068 176.043 176.094 0.029 0.000 1.023 202 V CA -0.441 61.880 62.300 0.035 0.000 0.857 202 V CB 1.784 33.630 31.823 0.039 0.000 0.985 202 V HN 0.741 nan 8.190 nan 0.000 0.443 203 V N 2.326 122.253 119.914 0.022 0.000 3.040 203 V HA 1.018 5.137 4.120 -0.002 0.000 0.312 203 V C 0.031 176.125 176.094 0.001 0.000 1.115 203 V CA -0.942 61.355 62.300 -0.004 0.000 0.998 203 V CB 1.967 33.770 31.823 -0.033 0.000 1.042 203 V HN 1.019 nan 8.190 nan 0.000 0.433 204 A N 2.001 124.809 122.820 -0.020 0.000 2.354 204 A HA 0.799 5.118 4.320 -0.002 0.000 0.269 204 A C 1.340 178.911 177.584 -0.020 0.000 1.109 204 A CA 0.029 52.067 52.037 0.001 0.000 0.800 204 A CB 1.036 20.042 19.000 0.010 0.000 1.045 204 A HN 2.145 nan 8.150 nan 0.000 0.489 205 A N 1.945 124.772 122.820 0.013 0.000 2.015 205 A HA 0.444 4.763 4.320 -0.002 0.000 0.219 205 A C 1.514 179.087 177.584 -0.019 0.000 1.163 205 A CA 1.701 53.738 52.037 -0.000 0.000 0.646 205 A CB -0.943 18.071 19.000 0.023 0.000 0.806 205 A HN 2.844 nan 8.150 nan 0.000 0.448 206 G N -1.447 107.354 108.800 0.003 0.000 2.592 206 G HA2 -0.040 3.919 3.960 -0.002 0.000 0.684 206 G HA3 -0.040 3.919 3.960 -0.002 0.000 0.684 206 G C -0.602 174.339 174.900 0.069 0.000 1.291 206 G CA -0.149 44.951 45.100 -0.001 0.000 0.891 206 G HN 0.442 nan 8.290 nan 0.000 0.544 207 N N 0.097 118.837 118.700 0.068 0.000 2.536 207 N HA 0.262 5.000 4.740 -0.002 0.000 0.286 207 N C 0.036 175.624 175.510 0.130 0.000 1.577 207 N CA 0.000 53.148 53.050 0.162 0.000 0.883 207 N CB 1.361 39.875 38.487 0.045 0.000 1.390 207 N HN 0.544 nan 8.380 nan 0.000 0.491 208 E N 0.166 120.412 120.200 0.077 0.000 2.624 208 E HA 0.119 4.468 4.350 -0.002 0.000 0.210 208 E C -0.175 176.461 176.600 0.059 0.000 0.997 208 E CA -0.270 56.162 56.400 0.052 0.000 0.999 208 E CB 0.019 29.725 29.700 0.010 0.000 1.040 208 E HN 0.082 nan 8.360 nan 0.000 0.469 209 N N 2.242 120.998 118.700 0.093 0.000 2.714 209 N HA -0.252 4.487 4.740 -0.002 0.000 0.252 209 N C -0.966 174.599 175.510 0.093 0.000 1.014 209 N CA 1.144 54.278 53.050 0.140 0.000 0.735 209 N CB -0.705 37.871 38.487 0.148 0.000 0.924 209 N HN 0.531 nan 8.380 nan 0.000 0.540 210 Q N -1.461 118.223 119.800 -0.194 0.000 2.528 210 Q HA 0.424 4.762 4.340 -0.002 0.000 0.289 210 Q C -0.791 174.654 176.000 -0.925 0.000 1.091 210 Q CA -1.085 54.491 55.803 -0.378 0.000 0.797 210 Q CB 0.672 29.316 28.738 -0.156 0.000 1.466 210 Q HN 0.161 nan 8.270 nan 0.000 0.436 211 N N 0.150 118.408 118.700 -0.736 0.000 2.434 211 N HA 0.006 4.745 4.740 -0.002 0.000 0.268 211 N C 0.443 175.757 175.510 -0.326 0.000 1.256 211 N CA 0.843 53.540 53.050 -0.589 0.000 0.914 211 N CB 1.377 39.762 38.487 -0.170 0.000 1.088 211 N HN 0.739 nan 8.380 nan 0.000 0.478 212 A N 3.273 125.926 122.820 -0.279 0.000 2.070 212 A HA -0.116 4.203 4.320 -0.002 0.000 0.220 212 A C 2.150 179.699 177.584 -0.059 0.000 1.159 212 A CA 1.286 53.243 52.037 -0.133 0.000 0.656 212 A CB -0.248 18.704 19.000 -0.080 0.000 0.800 212 A HN 0.718 nan 8.150 nan 0.000 0.453 213 S N 0.980 116.653 115.700 -0.044 0.000 2.419 213 S HA -0.123 4.345 4.470 -0.002 0.000 0.235 213 S C 1.367 175.972 174.600 0.008 0.000 1.019 213 S CA 1.150 59.349 58.200 -0.002 0.000 0.982 213 S CB -0.377 62.828 63.200 0.008 0.000 0.789 213 S HN 0.693 nan 8.310 nan 0.000 0.490 214 N N 1.806 120.497 118.700 -0.015 0.000 2.515 214 N HA 0.009 4.747 4.740 -0.002 0.000 0.191 214 N C 0.482 176.010 175.510 0.028 0.000 1.182 214 N CA 0.430 53.481 53.050 0.003 0.000 0.879 214 N CB 0.044 38.520 38.487 -0.019 0.000 0.984 214 N HN 0.625 nan 8.380 nan 0.000 0.453 215 T N -3.045 111.531 114.554 0.037 0.000 2.901 215 T HA 0.497 4.846 4.350 -0.002 0.000 0.293 215 T C -0.851 173.934 174.700 0.143 0.000 1.084 215 T CA -1.063 61.078 62.100 0.068 0.000 1.008 215 T CB 2.244 71.105 68.868 -0.011 0.000 1.170 215 T HN 0.209 nan 8.240 nan 0.000 0.509 216 W N 1.300 122.598 121.300 -0.003 0.000 2.627 216 W HA 0.567 5.227 4.660 0.001 0.000 0.339 216 W C -2.915 173.609 176.519 0.008 0.000 1.058 216 W CA -2.929 54.418 57.345 0.003 0.000 1.223 216 W CB 1.074 30.536 29.460 0.004 0.000 1.389 216 W HN 0.522 nan 8.180 nan 0.000 0.541 217 P HA 0.028 nan 4.420 nan 0.000 0.249 217 P C 1.490 178.853 177.300 0.105 0.000 1.229 217 P CA 1.024 64.191 63.100 0.113 0.000 0.788 217 P CB 0.313 32.000 31.700 -0.023 0.000 1.072 218 T N -0.002 114.572 114.554 0.033 0.000 2.720 218 T HA -0.151 4.197 4.350 -0.002 0.000 0.268 218 T C 1.835 176.575 174.700 0.066 0.000 1.037 218 T CA 2.176 64.298 62.100 0.037 0.000 1.144 218 T CB -0.779 68.093 68.868 0.008 0.000 0.864 218 T HN 0.300 nan 8.240 nan 0.000 0.444 219 S N 0.171 115.926 115.700 0.092 0.000 2.555 219 S HA 0.008 4.477 4.470 -0.002 0.000 0.230 219 S C 1.017 175.673 174.600 0.093 0.000 0.978 219 S CA -0.246 58.007 58.200 0.087 0.000 0.934 219 S CB -1.097 62.159 63.200 0.093 0.000 0.766 219 S HN 0.476 nan 8.310 nan 0.000 0.533 220 c N 3.185 121.856 118.600 0.119 0.000 2.656 220 c HA 0.385 4.954 4.570 -0.002 0.000 0.391 220 c C 0.933 175.062 174.090 0.066 0.000 1.300 220 c CA -1.102 55.286 56.329 0.099 0.000 2.302 220 c CB -0.405 42.187 42.510 0.135 0.000 2.655 220 c HN 0.518 nan 8.230 nan 0.000 0.656 221 N N 2.290 121.019 118.700 0.048 0.000 2.503 221 N HA 0.142 4.881 4.740 -0.002 0.000 0.267 221 N C 0.265 175.797 175.510 0.037 0.000 1.214 221 N CA 0.227 53.300 53.050 0.037 0.000 0.959 221 N CB 0.188 38.690 38.487 0.025 0.000 1.142 221 N HN 0.653 nan 8.380 nan 0.000 0.455 222 N N -1.538 117.182 118.700 0.033 0.000 2.776 222 N HA -0.146 4.593 4.740 -0.002 0.000 0.249 222 N C -0.712 174.821 175.510 0.038 0.000 1.111 222 N CA 0.609 53.678 53.050 0.031 0.000 0.711 222 N CB -1.497 37.005 38.487 0.025 0.000 1.065 222 N HN 0.441 nan 8.380 nan 0.000 0.556 223 V N -2.651 117.289 119.914 0.043 0.000 2.960 223 V HA 0.734 4.853 4.120 -0.002 0.000 0.315 223 V C 0.340 176.457 176.094 0.038 0.000 1.087 223 V CA -1.110 61.216 62.300 0.044 0.000 0.982 223 V CB 3.061 34.916 31.823 0.053 0.000 1.039 223 V HN 0.119 nan 8.190 nan 0.000 0.437 224 L N 2.723 123.967 121.223 0.036 0.000 2.277 224 L HA 0.609 4.948 4.340 -0.002 0.000 0.284 224 L C 0.185 177.079 176.870 0.039 0.000 1.028 224 L CA 0.014 54.876 54.840 0.037 0.000 0.835 224 L CB 1.345 43.424 42.059 0.034 0.000 1.215 224 L HN 0.989 nan 8.230 nan 0.000 0.425 225 S N 3.760 119.485 115.700 0.041 0.000 2.513 225 S HA 0.569 5.038 4.470 -0.002 0.000 0.276 225 S C -0.546 174.086 174.600 0.053 0.000 1.254 225 S CA -0.490 57.733 58.200 0.039 0.000 1.053 225 S CB 1.087 64.307 63.200 0.034 0.000 0.958 225 S HN 0.438 nan 8.310 nan 0.000 0.491 226 V N 4.773 124.721 119.914 0.057 0.000 2.444 226 V HA 0.642 4.761 4.120 -0.002 0.000 0.294 226 V C 0.934 177.077 176.094 0.083 0.000 1.022 226 V CA -0.612 61.734 62.300 0.077 0.000 0.850 226 V CB 1.349 33.222 31.823 0.084 0.000 0.992 226 V HN 0.973 nan 8.190 nan 0.000 0.426 227 G N 2.783 111.639 108.800 0.094 0.000 2.502 227 G HA2 0.691 4.650 3.960 -0.002 0.000 0.305 227 G HA3 0.691 4.650 3.960 -0.002 0.000 0.305 227 G C -0.421 174.536 174.900 0.095 0.000 1.190 227 G CA -0.248 44.904 45.100 0.087 0.000 0.933 227 G HN 1.083 nan 8.290 nan 0.000 0.503 228 A N 0.240 123.102 122.820 0.069 0.000 2.304 228 A HA 0.789 5.108 4.320 -0.002 0.000 0.323 228 A C 0.455 178.037 177.584 -0.004 0.000 1.195 228 A CA -0.271 51.809 52.037 0.072 0.000 0.826 228 A CB 0.880 19.977 19.000 0.161 0.000 1.184 228 A HN 1.152 nan 8.150 nan 0.000 0.496 229 T N -0.539 114.049 114.554 0.055 0.000 2.949 229 T HA 0.788 5.136 4.350 -0.002 0.000 0.287 229 T C 0.387 175.141 174.700 0.089 0.000 1.034 229 T CA -0.022 62.101 62.100 0.037 0.000 1.018 229 T CB 1.330 70.267 68.868 0.115 0.000 1.135 229 T HN 0.989 nan 8.240 nan 0.000 0.532 230 T N -2.017 112.550 114.554 0.023 0.000 2.923 230 T HA 0.402 4.750 4.350 -0.002 0.000 0.281 230 T C 1.641 176.332 174.700 -0.015 0.000 0.995 230 T CA -0.135 61.980 62.100 0.024 0.000 0.985 230 T CB 0.926 69.731 68.868 -0.105 0.000 1.114 230 T HN 0.854 nan 8.240 nan 0.000 0.548 231 S N -0.286 115.180 115.700 -0.390 0.000 2.493 231 S HA -0.118 4.350 4.470 -0.002 0.000 0.243 231 S C 1.552 175.962 174.600 -0.315 0.000 0.991 231 S CA 0.445 58.124 58.200 -0.868 0.000 0.957 231 S CB -0.606 61.757 63.200 -1.395 0.000 0.756 231 S HN 0.728 nan 8.310 nan 0.000 0.521 232 R N 0.304 120.633 120.500 -0.284 0.000 2.334 232 R HA 0.279 4.618 4.340 -0.002 0.000 0.216 232 R C 1.438 177.319 176.300 -0.698 0.000 0.905 232 R CA 0.372 56.291 56.100 -0.301 0.000 1.064 232 R CB -0.029 30.142 30.300 -0.214 0.000 1.046 232 R HN 0.557 nan 8.270 nan 0.000 0.508 233 G N 2.236 110.567 108.800 -0.781 0.000 2.143 233 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.248 233 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.248 233 G C 0.185 174.871 174.900 -0.357 0.000 0.991 233 G CA 0.624 45.170 45.100 -0.924 0.000 0.689 233 G HN 0.446 nan 8.290 nan 0.000 0.522 234 I N -3.319 117.086 120.570 -0.275 0.000 2.863 234 I HA 0.791 4.960 4.170 -0.002 0.000 0.311 234 I C 0.595 176.582 176.117 -0.217 0.000 1.026 234 I CA -1.850 59.313 61.300 -0.229 0.000 1.077 234 I CB 1.291 39.167 38.000 -0.207 0.000 1.262 234 I HN 0.049 nan 8.210 nan 0.000 0.461 235 R N 2.868 123.212 120.500 -0.260 0.000 2.458 235 R HA 0.335 4.674 4.340 -0.002 0.000 0.303 235 R C -0.050 176.090 176.300 -0.266 0.000 1.013 235 R CA 0.089 56.038 56.100 -0.252 0.000 1.026 235 R CB 0.399 30.546 30.300 -0.254 0.000 0.948 235 R HN 0.899 nan 8.270 nan 0.000 0.417 236 A N 3.346 125.968 122.820 -0.331 0.000 2.498 236 A HA 0.008 4.326 4.320 -0.002 0.000 0.239 236 A C 1.438 178.607 177.584 -0.692 0.000 1.068 236 A CA 0.475 52.183 52.037 -0.548 0.000 0.766 236 A CB 0.442 18.974 19.000 -0.780 0.000 1.003 236 A HN 1.028 nan 8.150 nan 0.000 0.497 237 S N 1.628 117.001 115.700 -0.544 0.000 2.399 237 S HA -0.195 4.274 4.470 -0.002 0.000 0.231 237 S C 1.281 175.760 174.600 -0.202 0.000 1.022 237 S CA 1.920 59.961 58.200 -0.266 0.000 0.983 237 S CB -0.711 62.437 63.200 -0.087 0.000 0.803 237 S HN 1.191 nan 8.310 nan 0.000 0.480 238 F N 1.588 121.553 119.950 0.024 0.000 2.754 238 F HA 0.500 5.025 4.527 -0.003 0.000 0.297 238 F C 0.990 176.813 175.800 0.038 0.000 1.122 238 F CA -0.570 57.448 58.000 0.030 0.000 1.400 238 F CB -1.072 37.940 39.000 0.020 0.000 1.117 238 F HN 0.142 nan 8.300 nan 0.000 0.587 239 S N 2.176 117.767 115.700 -0.181 0.000 2.525 239 S HA 0.077 4.546 4.470 -0.002 0.000 0.285 239 S C 0.386 175.037 174.600 0.086 0.000 1.283 239 S CA -0.637 57.582 58.200 0.031 0.000 1.072 239 S CB -0.368 62.771 63.200 -0.102 0.000 0.867 239 S HN 0.307 nan 8.310 nan 0.000 0.492 240 N N 2.846 121.578 118.700 0.053 0.000 2.307 240 N HA 0.240 4.979 4.740 -0.002 0.000 0.230 240 N C -0.370 175.127 175.510 -0.020 0.000 1.297 240 N CA 0.500 53.493 53.050 -0.095 0.000 0.884 240 N CB 0.020 38.435 38.487 -0.120 0.000 1.115 240 N HN 0.745 nan 8.380 nan 0.000 0.436 241 Y N -3.159 117.135 120.300 -0.010 0.000 2.728 241 Y HA 0.795 5.343 4.550 -0.004 0.000 0.330 241 Y C 0.406 176.300 175.900 -0.009 0.000 1.234 241 Y CA -0.832 57.253 58.100 -0.025 0.000 1.070 241 Y CB 0.632 39.061 38.460 -0.052 0.000 1.300 241 Y HN 0.785 nan 8.280 nan 0.000 0.467 242 G N -0.560 108.411 108.800 0.285 0.000 2.422 242 G HA2 0.089 4.048 3.960 -0.002 0.000 0.607 242 G HA3 0.089 4.048 3.960 -0.002 0.000 0.607 242 G C 0.308 175.271 174.900 0.106 0.000 1.270 242 G CA 0.357 45.578 45.100 0.202 0.000 0.992 242 G HN 1.774 nan 8.290 nan 0.000 0.499 243 V N -2.683 117.280 119.914 0.082 0.000 2.469 243 V HA -0.023 4.096 4.120 -0.002 0.000 0.251 243 V C 1.782 177.909 176.094 0.055 0.000 1.064 243 V CA 2.805 65.142 62.300 0.062 0.000 1.066 243 V CB -0.463 31.391 31.823 0.050 0.000 0.667 243 V HN 0.589 nan 8.190 nan 0.000 0.461 244 D N 0.379 120.809 120.400 0.049 0.000 2.340 244 D HA 0.186 4.824 4.640 -0.002 0.000 0.220 244 D C 0.615 176.943 176.300 0.046 0.000 1.039 244 D CA 0.261 54.287 54.000 0.043 0.000 0.866 244 D CB 0.448 41.269 40.800 0.036 0.000 0.913 244 D HN 0.448 nan 8.370 nan 0.000 0.523 245 V N 2.084 122.032 119.914 0.056 0.000 2.488 245 V HA 0.025 4.143 4.120 -0.002 0.000 0.277 245 V C 1.163 177.303 176.094 0.076 0.000 1.046 245 V CA -0.091 62.248 62.300 0.065 0.000 0.986 245 V CB 1.729 33.598 31.823 0.076 0.000 0.989 245 V HN -0.046 nan 8.190 nan 0.000 0.475 246 D N 3.544 123.987 120.400 0.072 0.000 2.240 246 D HA 0.173 4.812 4.640 -0.002 0.000 0.206 246 D C 0.176 176.527 176.300 0.085 0.000 0.963 246 D CA 1.002 55.043 54.000 0.069 0.000 0.863 246 D CB 0.744 41.575 40.800 0.053 0.000 0.973 246 D HN 0.509 nan 8.370 nan 0.000 0.501 247 L N -3.000 118.284 121.223 0.102 0.000 2.947 247 L HA 0.771 5.110 4.340 -0.002 0.000 0.272 247 L C -1.451 175.516 176.870 0.163 0.000 1.071 247 L CA -1.514 53.404 54.840 0.129 0.000 0.987 247 L CB 1.264 43.366 42.059 0.072 0.000 1.577 247 L HN -0.213 nan 8.230 nan 0.000 0.373 248 A N -0.834 122.101 122.820 0.193 0.000 2.485 248 A HA 1.108 5.427 4.320 -0.002 0.000 0.292 248 A C -0.936 176.729 177.584 0.136 0.000 1.147 248 A CA -0.136 52.019 52.037 0.198 0.000 0.750 248 A CB 1.600 20.797 19.000 0.329 0.000 1.331 248 A HN 2.095 nan 8.150 nan 0.000 0.419 249 A N -0.129 122.755 122.820 0.108 0.000 2.609 249 A HA 0.841 5.160 4.320 -0.002 0.000 0.291 249 A C -3.183 174.391 177.584 -0.016 0.000 1.096 249 A CA -1.541 50.515 52.037 0.031 0.000 0.684 249 A CB 0.825 19.846 19.000 0.035 0.000 1.282 249 A HN 0.463 nan 8.150 nan 0.000 0.412 250 P HA 0.219 nan 4.420 nan 0.000 0.260 250 P C 0.631 177.884 177.300 -0.077 0.000 1.185 250 P CA 1.069 64.081 63.100 -0.147 0.000 0.763 250 P CB 0.540 31.895 31.700 -0.575 0.000 0.776 251 G N 2.528 111.403 108.800 0.124 0.000 4.424 251 G HA2 0.156 4.115 3.960 -0.002 0.000 0.287 251 G HA3 0.156 4.115 3.960 -0.002 0.000 0.287 251 G C -0.309 174.783 174.900 0.320 0.000 1.023 251 G CA 0.056 45.280 45.100 0.205 0.000 0.790 251 G HN 0.481 nan 8.290 nan 0.000 0.468 252 Q N 0.610 120.602 119.800 0.319 0.000 2.289 252 Q HA 0.437 4.776 4.340 -0.002 0.000 0.270 252 Q C -1.171 175.070 176.000 0.402 0.000 1.038 252 Q CA -0.567 55.437 55.803 0.335 0.000 0.812 252 Q CB 1.582 30.480 28.738 0.268 0.000 1.300 252 Q HN 0.061 nan 8.270 nan 0.000 0.427 253 D N 2.354 122.961 120.400 0.346 0.000 2.718 253 D HA -0.140 4.499 4.640 -0.002 0.000 0.242 253 D C -1.094 175.638 176.300 0.720 0.000 1.123 253 D CA 0.711 54.999 54.000 0.479 0.000 0.690 253 D CB -0.442 40.523 40.800 0.275 0.000 1.059 253 D HN 0.373 nan 8.370 nan 0.000 0.429 254 I N 1.117 121.935 120.570 0.413 0.000 2.312 254 I HA 0.280 4.448 4.170 -0.002 0.000 0.290 254 I C 0.506 176.744 176.117 0.202 0.000 1.008 254 I CA -0.899 60.399 61.300 -0.003 0.000 1.226 254 I CB 0.899 38.851 38.000 -0.081 0.000 1.371 254 I HN 0.068 nan 8.210 nan 0.000 0.468 255 L N 6.570 127.846 121.223 0.088 0.000 2.290 255 L HA 0.545 4.883 4.340 -0.002 0.000 0.284 255 L C 0.232 176.975 176.870 -0.210 0.000 1.078 255 L CA 0.956 55.635 54.840 -0.268 0.000 0.815 255 L CB 0.984 42.720 42.059 -0.538 0.000 1.162 255 L HN 0.730 nan 8.230 nan 0.000 0.435 256 S N 1.532 117.003 115.700 -0.381 0.000 2.757 256 S HA 0.632 5.100 4.470 -0.002 0.000 0.285 256 S C -1.045 173.367 174.600 -0.314 0.000 1.196 256 S CA -0.080 57.830 58.200 -0.483 0.000 0.856 256 S CB 1.175 63.811 63.200 -0.939 0.000 1.212 256 S HN 0.783 nan 8.310 nan 0.000 0.516 257 T N 0.700 115.058 114.554 -0.327 0.000 2.780 257 T HA 0.679 5.028 4.350 -0.002 0.000 0.294 257 T C 0.306 174.814 174.700 -0.319 0.000 0.949 257 T CA -0.142 61.684 62.100 -0.457 0.000 1.074 257 T CB 0.314 68.758 68.868 -0.707 0.000 0.910 257 T HN 1.188 nan 8.240 nan 0.000 0.501 258 V N -0.577 119.195 119.914 -0.236 0.000 3.069 258 V HA 0.735 4.854 4.120 -0.002 0.000 0.312 258 V C -1.289 174.674 176.094 -0.218 0.000 1.369 258 V CA -1.100 61.161 62.300 -0.064 0.000 1.047 258 V CB 1.799 33.723 31.823 0.168 0.000 1.098 258 V HN 0.926 nan 8.190 nan 0.000 0.473 259 D N -0.672 119.404 120.400 -0.541 0.000 2.433 259 D HA 0.422 5.061 4.640 -0.002 0.000 0.236 259 D C 0.786 176.921 176.300 -0.275 0.000 1.026 259 D CA 0.313 53.915 54.000 -0.663 0.000 0.884 259 D CB 2.611 42.576 40.800 -1.393 0.000 1.384 259 D HN 0.837 nan 8.370 nan 0.000 0.477 260 S N 0.962 116.575 115.700 -0.145 0.000 2.522 260 S HA 0.110 4.579 4.470 -0.002 0.000 0.227 260 S C 1.182 175.837 174.600 0.091 0.000 0.986 260 S CA -0.098 58.106 58.200 0.006 0.000 0.929 260 S CB -0.095 63.093 63.200 -0.019 0.000 0.769 260 S HN 0.478 nan 8.310 nan 0.000 0.529 261 G N 1.590 110.451 108.800 0.102 0.000 2.380 261 G HA2 0.347 4.306 3.960 -0.002 0.000 0.242 261 G HA3 0.347 4.306 3.960 -0.002 0.000 0.242 261 G C 0.848 175.950 174.900 0.337 0.000 1.298 261 G CA 0.200 45.422 45.100 0.204 0.000 0.878 261 G HN 0.431 nan 8.290 nan 0.000 0.542 262 T N -0.279 114.335 114.554 0.100 0.000 3.044 262 T HA 0.124 4.473 4.350 -0.002 0.000 0.255 262 T C 1.835 176.430 174.700 -0.175 0.000 1.073 262 T CA 0.347 62.437 62.100 -0.016 0.000 1.125 262 T CB 0.269 69.082 68.868 -0.092 0.000 0.908 262 T HN 0.458 nan 8.240 nan 0.000 0.480 263 R N 0.400 120.732 120.500 -0.279 0.000 1.850 263 R HA 0.463 4.802 4.340 -0.002 0.000 0.152 263 R C 0.629 176.903 176.300 -0.043 0.000 2.001 263 R CA -0.413 55.277 56.100 -0.683 0.000 1.578 263 R CB 0.376 29.948 30.300 -1.213 0.000 1.261 263 R HN 0.102 nan 8.270 nan 0.000 0.478 264 R N 1.229 121.770 120.500 0.069 0.000 2.596 264 R HA 0.343 4.682 4.340 -0.002 0.000 0.267 264 R C -2.440 174.052 176.300 0.320 0.000 1.026 264 R CA -1.958 54.324 56.100 0.304 0.000 1.087 264 R CB 0.474 30.900 30.300 0.211 0.000 1.132 264 R HN 0.064 nan 8.270 nan 0.000 0.531 265 P HA -0.058 nan 4.420 nan 0.000 0.266 265 P C -0.191 177.098 177.300 -0.018 0.000 1.195 265 P CA 0.225 63.271 63.100 -0.090 0.000 0.768 265 P CB 0.718 32.375 31.700 -0.072 0.000 0.838 266 V N 0.410 120.269 119.914 -0.092 0.000 3.103 266 V HA 0.155 4.274 4.120 -0.002 0.000 0.229 266 V C 0.456 176.496 176.094 -0.089 0.000 1.304 266 V CA 1.112 63.378 62.300 -0.056 0.000 1.298 266 V CB 0.592 32.396 31.823 -0.032 0.000 1.093 266 V HN 0.741 nan 8.190 nan 0.000 0.489 267 S N -0.451 115.163 115.700 -0.143 0.000 2.543 267 S HA 0.413 4.882 4.470 -0.002 0.000 0.274 267 S C -2.000 172.449 174.600 -0.251 0.000 1.149 267 S CA -0.817 57.286 58.200 -0.161 0.000 0.866 267 S CB 1.920 65.057 63.200 -0.104 0.000 1.111 267 S HN 0.141 nan 8.310 nan 0.000 0.457 268 D N 1.636 121.829 120.400 -0.345 0.000 2.472 268 D HA 0.587 5.225 4.640 -0.002 0.000 0.237 268 D C 0.440 176.510 176.300 -0.384 0.000 1.141 268 D CA 0.706 54.344 54.000 -0.603 0.000 0.875 268 D CB 1.184 41.370 40.800 -1.024 0.000 1.192 268 D HN 0.961 nan 8.370 nan 0.000 0.450 269 A N 1.590 124.200 122.820 -0.350 0.000 2.533 269 A HA 0.727 5.046 4.320 -0.002 0.000 0.293 269 A C -1.777 175.443 177.584 -0.606 0.000 1.228 269 A CA -0.757 51.106 52.037 -0.291 0.000 0.689 269 A CB 1.154 20.091 19.000 -0.105 0.000 1.303 269 A HN 0.447 nan 8.150 nan 0.000 0.444 270 Y N -0.123 120.188 120.300 0.019 0.000 2.492 270 Y HA 0.667 5.216 4.550 -0.002 0.000 0.346 270 Y C 0.401 176.268 175.900 -0.055 0.000 0.997 270 Y CA -0.029 58.037 58.100 -0.057 0.000 1.025 270 Y CB 2.639 41.007 38.460 -0.153 0.000 1.263 270 Y HN 1.035 nan 8.280 nan 0.000 0.454 271 S N 0.855 116.607 115.700 0.085 0.000 2.570 271 S HA 0.723 5.192 4.470 -0.002 0.000 0.270 271 S C -1.636 173.030 174.600 0.110 0.000 1.149 271 S CA -0.940 57.326 58.200 0.110 0.000 0.837 271 S CB 1.163 64.476 63.200 0.189 0.000 1.124 271 S HN 0.330 nan 8.310 nan 0.000 0.465 272 F N 1.429 121.501 119.950 0.205 0.000 2.410 272 F HA 0.638 5.158 4.527 -0.011 0.000 0.348 272 F C 0.654 176.521 175.800 0.113 0.000 1.106 272 F CA -0.222 57.899 58.000 0.202 0.000 1.163 272 F CB 1.281 40.372 39.000 0.150 0.000 1.129 272 F HN 0.414 nan 8.300 nan 0.000 0.516 273 M N 2.271 122.004 119.600 0.222 0.000 2.658 273 M HA 0.779 5.258 4.480 -0.002 0.000 0.295 273 M C -1.017 175.303 176.300 0.034 0.000 1.248 273 M CA -0.954 54.318 55.300 -0.047 0.000 0.843 273 M CB 2.590 34.876 32.600 -0.523 0.000 1.749 273 M HN 0.590 nan 8.290 nan 0.000 0.464 274 A N 0.597 123.393 122.820 -0.039 0.000 2.414 274 A HA 1.009 5.328 4.320 -0.002 0.000 0.306 274 A C -0.582 176.874 177.584 -0.213 0.000 1.054 274 A CA -0.324 51.712 52.037 -0.002 0.000 0.724 274 A CB 1.792 20.822 19.000 0.050 0.000 1.267 274 A HN 1.032 nan 8.150 nan 0.000 0.418 275 G N -0.496 108.269 108.800 -0.060 0.000 2.352 275 G HA2 0.473 4.432 3.960 -0.002 0.000 0.303 275 G HA3 0.473 4.432 3.960 -0.002 0.000 0.303 275 G C 0.345 175.370 174.900 0.209 0.000 1.593 275 G CA 0.641 45.667 45.100 -0.122 0.000 0.963 275 G HN 1.739 nan 8.290 nan 0.000 0.685 276 T N -1.540 113.174 114.554 0.267 0.000 2.897 276 T HA -0.098 4.251 4.350 -0.002 0.000 0.271 276 T C 2.327 177.103 174.700 0.126 0.000 1.084 276 T CA 2.453 64.669 62.100 0.194 0.000 1.123 276 T CB -0.170 68.790 68.868 0.153 0.000 0.865 276 T HN 0.563 nan 8.240 nan 0.000 0.496 277 S N 1.003 116.763 115.700 0.099 0.000 2.419 277 S HA 0.038 4.507 4.470 -0.002 0.000 0.233 277 S C 1.781 176.408 174.600 0.045 0.000 1.016 277 S CA 1.309 59.557 58.200 0.081 0.000 0.974 277 S CB -0.371 62.912 63.200 0.137 0.000 0.786 277 S HN 0.397 nan 8.310 nan 0.000 0.492 278 M N 0.643 120.287 119.600 0.073 0.000 2.394 278 M HA 0.281 4.760 4.480 -0.002 0.000 0.266 278 M C 2.144 178.591 176.300 0.245 0.000 1.098 278 M CA 0.693 56.068 55.300 0.125 0.000 1.149 278 M CB -0.699 31.970 32.600 0.114 0.000 1.369 278 M HN 0.271 nan 8.290 nan 0.000 0.450 279 A N -0.566 122.379 122.820 0.208 0.000 1.898 279 A HA -0.125 4.194 4.320 -0.002 0.000 0.216 279 A C 2.247 179.962 177.584 0.219 0.000 1.181 279 A CA 2.167 54.332 52.037 0.212 0.000 0.620 279 A CB -1.239 17.847 19.000 0.144 0.000 0.819 279 A HN 0.438 nan 8.150 nan 0.000 0.442 280 T N 0.936 115.581 114.554 0.152 0.000 2.635 280 T HA -0.105 4.244 4.350 -0.002 0.000 0.267 280 T C -0.320 174.446 174.700 0.111 0.000 1.040 280 T CA 1.847 64.015 62.100 0.113 0.000 1.156 280 T CB -1.210 67.705 68.868 0.079 0.000 0.863 280 T HN 0.499 nan 8.240 nan 0.000 0.430 281 P HA -0.055 nan 4.420 nan 0.000 0.226 281 P C 0.698 178.018 177.300 0.033 0.000 1.153 281 P CA 1.223 64.351 63.100 0.047 0.000 0.777 281 P CB -0.149 31.555 31.700 0.007 0.000 0.794 282 H N -0.500 118.620 119.070 0.082 0.000 2.357 282 H HA -0.061 4.498 4.556 0.005 0.000 0.301 282 H C 2.011 177.372 175.328 0.056 0.000 1.082 282 H CA 1.355 57.456 56.048 0.088 0.000 1.342 282 H CB -0.696 29.121 29.762 0.092 0.000 1.389 282 H HN -0.119 nan 8.280 nan 0.000 0.511 283 V N -0.357 119.663 119.914 0.177 0.000 2.379 283 V HA -0.215 3.903 4.120 -0.002 0.000 0.245 283 V C 2.243 178.377 176.094 0.067 0.000 1.044 283 V CA 1.827 64.188 62.300 0.102 0.000 1.036 283 V CB -0.405 31.471 31.823 0.088 0.000 0.664 283 V HN 0.388 nan 8.190 nan 0.000 0.453 284 S N 0.807 116.545 115.700 0.063 0.000 2.356 284 S HA -0.144 4.325 4.470 -0.002 0.000 0.223 284 S C 2.123 176.743 174.600 0.033 0.000 1.032 284 S CA 1.480 59.706 58.200 0.042 0.000 1.005 284 S CB -0.790 62.435 63.200 0.042 0.000 0.867 284 S HN 0.684 nan 8.310 nan 0.000 0.449 285 G N 1.369 110.190 108.800 0.034 0.000 2.446 285 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.217 285 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.217 285 G C 1.460 176.373 174.900 0.023 0.000 1.168 285 G CA 1.140 46.255 45.100 0.025 0.000 0.771 285 G HN 0.430 nan 8.290 nan 0.000 0.551 286 V N 1.598 121.529 119.914 0.028 0.000 2.358 286 V HA -0.104 4.014 4.120 -0.002 0.000 0.246 286 V C 3.336 179.427 176.094 -0.005 0.000 1.047 286 V CA 1.845 64.150 62.300 0.007 0.000 1.035 286 V CB -0.895 30.936 31.823 0.013 0.000 0.658 286 V HN 0.490 nan 8.190 nan 0.000 0.452 287 A N 0.273 123.096 122.820 0.005 0.000 1.927 287 A HA -0.250 4.069 4.320 -0.002 0.000 0.220 287 A C 2.430 180.006 177.584 -0.013 0.000 1.185 287 A CA 2.554 54.589 52.037 -0.004 0.000 0.639 287 A CB -0.842 18.162 19.000 0.007 0.000 0.820 287 A HN 0.599 nan 8.150 nan 0.000 0.451 288 A N -0.367 122.451 122.820 -0.003 0.000 1.873 288 A HA 0.006 4.325 4.320 -0.002 0.000 0.215 288 A C 2.169 179.745 177.584 -0.013 0.000 1.186 288 A CA 1.406 53.440 52.037 -0.006 0.000 0.616 288 A CB -0.647 18.356 19.000 0.004 0.000 0.823 288 A HN 0.489 nan 8.150 nan 0.000 0.442 289 L N -0.410 120.809 121.223 -0.006 0.000 2.013 289 L HA -0.231 4.108 4.340 -0.002 0.000 0.212 289 L C 2.537 179.360 176.870 -0.078 0.000 1.073 289 L CA 1.511 56.347 54.840 -0.007 0.000 0.753 289 L CB -0.939 41.121 42.059 0.001 0.000 0.890 289 L HN 0.245 nan 8.230 nan 0.000 0.432 290 V N 0.340 120.203 119.914 -0.085 0.000 2.287 290 V HA -0.315 3.803 4.120 -0.002 0.000 0.248 290 V C 2.350 178.363 176.094 -0.136 0.000 1.053 290 V CA 2.159 64.385 62.300 -0.124 0.000 1.027 290 V CB -0.414 31.360 31.823 -0.082 0.000 0.646 290 V HN 0.330 nan 8.190 nan 0.000 0.447 291 I N 1.002 121.521 120.570 -0.085 0.000 2.226 291 I HA -0.232 3.937 4.170 -0.002 0.000 0.245 291 I C 2.645 178.715 176.117 -0.078 0.000 1.100 291 I CA 1.824 63.082 61.300 -0.070 0.000 1.374 291 I CB -0.564 37.413 38.000 -0.039 0.000 1.057 291 I HN 0.477 nan 8.210 nan 0.000 0.413 292 S N 1.152 116.814 115.700 -0.064 0.000 2.423 292 S HA -0.084 4.384 4.470 -0.002 0.000 0.231 292 S C 2.157 176.687 174.600 -0.117 0.000 1.014 292 S CA 0.775 58.967 58.200 -0.013 0.000 0.965 292 S CB -0.458 62.790 63.200 0.080 0.000 0.785 292 S HN 0.404 nan 8.310 nan 0.000 0.495 293 A N 2.065 124.619 122.820 -0.443 0.000 1.897 293 A HA 0.455 4.774 4.320 -0.002 0.000 0.215 293 A C 2.553 179.889 177.584 -0.412 0.000 1.181 293 A CA 1.392 52.855 52.037 -0.957 0.000 0.620 293 A CB -1.463 16.871 19.000 -1.109 0.000 0.821 293 A HN 0.816 nan 8.150 nan 0.000 0.443 294 A N 0.703 123.375 122.820 -0.246 0.000 1.883 294 A HA -0.233 4.086 4.320 -0.002 0.000 0.217 294 A C 1.872 179.410 177.584 -0.077 0.000 1.186 294 A CA 1.945 53.902 52.037 -0.134 0.000 0.624 294 A CB -0.751 18.190 19.000 -0.098 0.000 0.822 294 A HN 0.534 nan 8.150 nan 0.000 0.444 295 N N 0.680 119.347 118.700 -0.056 0.000 2.094 295 N HA -0.171 4.568 4.740 -0.002 0.000 0.191 295 N C 1.987 177.508 175.510 0.018 0.000 1.023 295 N CA 1.933 54.977 53.050 -0.011 0.000 0.857 295 N CB -0.606 37.885 38.487 0.007 0.000 1.013 295 N HN 0.668 nan 8.380 nan 0.000 0.426 296 S N -0.037 115.691 115.700 0.045 0.000 2.447 296 S HA -0.056 4.413 4.470 -0.002 0.000 0.233 296 S C 1.473 176.116 174.600 0.072 0.000 1.006 296 S CA 0.905 59.176 58.200 0.117 0.000 0.957 296 S CB -0.349 63.044 63.200 0.322 0.000 0.773 296 S HN 0.184 nan 8.310 nan 0.000 0.507 297 V N -1.626 118.303 119.914 0.024 0.000 3.043 297 V HA 0.435 4.554 4.120 -0.002 0.000 0.357 297 V C -0.043 176.052 176.094 0.002 0.000 1.372 297 V CA -0.641 61.667 62.300 0.014 0.000 1.214 297 V CB -1.525 30.299 31.823 0.000 0.000 1.224 297 V HN 0.360 nan 8.190 nan 0.000 0.507 298 N N 1.615 120.317 118.700 0.004 0.000 2.716 298 N HA -0.225 4.513 4.740 -0.002 0.000 0.250 298 N C -0.076 175.429 175.510 -0.009 0.000 1.033 298 N CA 1.353 54.403 53.050 -0.001 0.000 0.727 298 N CB -0.672 37.817 38.487 0.002 0.000 0.950 298 N HN 0.861 nan 8.380 nan 0.000 0.541 299 K N 0.847 121.236 120.400 -0.018 0.000 2.425 299 K HA 0.253 4.572 4.320 -0.002 0.000 0.259 299 K C -0.562 176.022 176.600 -0.026 0.000 0.978 299 K CA -0.602 55.671 56.287 -0.024 0.000 0.883 299 K CB 0.864 33.344 32.500 -0.033 0.000 1.110 299 K HN -0.002 nan 8.250 nan 0.000 0.436 300 N N 3.789 122.476 118.700 -0.020 0.000 2.529 300 N HA 0.295 5.034 4.740 -0.002 0.000 0.278 300 N C -0.865 174.632 175.510 -0.022 0.000 1.146 300 N CA -0.037 53.001 53.050 -0.020 0.000 0.980 300 N CB 0.890 39.367 38.487 -0.015 0.000 1.124 300 N HN 0.474 nan 8.380 nan 0.000 0.458 301 L N 1.296 122.505 121.223 -0.023 0.000 2.362 301 L HA 0.349 4.687 4.340 -0.002 0.000 0.275 301 L C 0.827 177.687 176.870 -0.016 0.000 0.998 301 L CA -0.893 53.934 54.840 -0.022 0.000 0.820 301 L CB 1.919 43.961 42.059 -0.028 0.000 1.270 301 L HN 0.529 nan 8.230 nan 0.000 0.415 302 T N -0.949 113.598 114.554 -0.012 0.000 2.828 302 T HA 0.228 4.577 4.350 -0.002 0.000 0.290 302 T C -1.928 172.769 174.700 -0.006 0.000 1.019 302 T CA -1.489 60.606 62.100 -0.007 0.000 1.031 302 T CB 1.008 69.873 68.868 -0.004 0.000 1.001 302 T HN 0.314 nan 8.240 nan 0.000 0.531 303 P HA -0.095 nan 4.420 nan 0.000 0.216 303 P C 1.653 178.955 177.300 0.004 0.000 1.153 303 P CA 1.656 64.757 63.100 0.002 0.000 0.858 303 P CB -0.348 31.357 31.700 0.008 0.000 0.789 304 A N -0.316 122.507 122.820 0.004 0.000 1.930 304 A HA -0.217 4.102 4.320 -0.002 0.000 0.217 304 A C 2.152 179.737 177.584 0.002 0.000 1.175 304 A CA 1.609 53.649 52.037 0.005 0.000 0.627 304 A CB -1.057 17.946 19.000 0.006 0.000 0.815 304 A HN 0.192 nan 8.150 nan 0.000 0.443 305 E N -0.881 119.318 120.200 -0.003 0.000 2.072 305 E HA -0.112 4.237 4.350 -0.002 0.000 0.190 305 E C 1.933 178.527 176.600 -0.011 0.000 0.982 305 E CA 0.909 57.304 56.400 -0.007 0.000 0.803 305 E CB -0.208 29.486 29.700 -0.011 0.000 0.755 305 E HN 0.459 nan 8.360 nan 0.000 0.453 306 L N 2.031 123.247 121.223 -0.011 0.000 2.012 306 L HA -0.213 4.126 4.340 -0.002 0.000 0.210 306 L C 2.213 179.079 176.870 -0.007 0.000 1.073 306 L CA 1.903 56.735 54.840 -0.014 0.000 0.748 306 L CB -0.358 41.694 42.059 -0.012 0.000 0.891 306 L HN -0.077 nan 8.230 nan 0.000 0.431 307 K N -0.383 120.017 120.400 0.001 0.000 2.063 307 K HA -0.204 4.115 4.320 -0.002 0.000 0.208 307 K C 1.910 178.513 176.600 0.005 0.000 1.048 307 K CA 1.913 58.204 56.287 0.007 0.000 0.928 307 K CB -0.486 32.022 32.500 0.013 0.000 0.713 307 K HN 0.618 nan 8.250 nan 0.000 0.442 308 D N -0.001 120.400 120.400 0.001 0.000 2.117 308 D HA -0.091 4.547 4.640 -0.002 0.000 0.198 308 D C 1.956 178.252 176.300 -0.006 0.000 0.982 308 D CA 1.448 55.448 54.000 -0.000 0.000 0.828 308 D CB -0.622 40.177 40.800 -0.001 0.000 0.967 308 D HN 0.098 nan 8.370 nan 0.000 0.464 309 V N 0.522 120.429 119.914 -0.013 0.000 2.287 309 V HA -0.192 3.927 4.120 -0.002 0.000 0.248 309 V C 2.912 178.994 176.094 -0.019 0.000 1.053 309 V CA 1.528 63.816 62.300 -0.020 0.000 1.027 309 V CB -0.505 31.300 31.823 -0.030 0.000 0.646 309 V HN 0.534 nan 8.190 nan 0.000 0.447 310 L N -0.606 120.609 121.223 -0.013 0.000 2.056 310 L HA -0.132 4.206 4.340 -0.002 0.000 0.207 310 L C 2.398 179.264 176.870 -0.006 0.000 1.078 310 L CA 1.122 55.957 54.840 -0.009 0.000 0.749 310 L CB -0.551 41.509 42.059 0.002 0.000 0.901 310 L HN 0.194 nan 8.230 nan 0.000 0.433 311 V N -0.717 119.198 119.914 0.000 0.000 2.591 311 V HA -0.176 3.943 4.120 -0.002 0.000 0.249 311 V C 2.525 178.615 176.094 -0.007 0.000 1.053 311 V CA 1.758 64.061 62.300 0.004 0.000 1.068 311 V CB -0.145 31.688 31.823 0.016 0.000 0.689 311 V HN 0.605 nan 8.190 nan 0.000 0.462 312 S N 0.227 115.921 115.700 -0.010 0.000 2.496 312 S HA -0.079 4.390 4.470 -0.002 0.000 0.224 312 S C 1.603 176.188 174.600 -0.024 0.000 0.996 312 S CA 0.928 59.120 58.200 -0.014 0.000 0.927 312 S CB -0.303 62.891 63.200 -0.010 0.000 0.774 312 S HN 0.679 nan 8.310 nan 0.000 0.524 313 T N 0.464 115.001 114.554 -0.029 0.000 3.215 313 T HA 0.255 4.604 4.350 -0.002 0.000 0.271 313 T C 0.549 175.221 174.700 -0.047 0.000 1.012 313 T CA 0.010 62.089 62.100 -0.035 0.000 0.899 313 T CB -0.519 68.328 68.868 -0.034 0.000 1.089 313 T HN 0.456 nan 8.240 nan 0.000 0.552 314 T N 1.434 115.952 114.554 -0.060 0.000 2.856 314 T HA 0.450 4.799 4.350 -0.002 0.000 0.306 314 T C 0.498 175.131 174.700 -0.110 0.000 1.062 314 T CA -0.542 61.504 62.100 -0.091 0.000 1.083 314 T CB 0.916 69.706 68.868 -0.129 0.000 0.984 314 T HN 0.467 nan 8.240 nan 0.000 0.542 315 S N 1.622 117.249 115.700 -0.121 0.000 2.632 315 S HA 0.572 5.041 4.470 -0.002 0.000 0.271 315 S C -2.689 171.800 174.600 -0.186 0.000 1.260 315 S CA -1.492 56.642 58.200 -0.109 0.000 1.010 315 S CB 0.396 63.559 63.200 -0.062 0.000 0.965 315 S HN 0.691 nan 8.310 nan 0.000 0.534 316 P HA 0.312 nan 4.420 nan 0.000 0.274 316 P C -0.629 176.642 177.300 -0.049 0.000 1.231 316 P CA -0.522 62.498 63.100 -0.133 0.000 0.790 316 P CB 0.141 31.835 31.700 -0.009 0.000 0.951 317 F N 0.336 120.351 119.950 0.108 0.000 2.485 317 F HA 0.091 4.616 4.527 -0.003 0.000 0.327 317 F C 1.698 177.556 175.800 0.097 0.000 1.203 317 F CA 0.042 58.086 58.000 0.074 0.000 1.295 317 F CB -0.419 38.581 39.000 0.000 0.000 1.191 317 F HN 0.261 nan 8.300 nan 0.000 0.588 318 N N 1.234 120.033 118.700 0.165 0.000 2.421 318 N HA 0.287 5.026 4.740 -0.002 0.000 0.260 318 N C 0.294 175.843 175.510 0.064 0.000 1.173 318 N CA 1.004 54.098 53.050 0.073 0.000 0.960 318 N CB -0.382 37.991 38.487 -0.189 0.000 1.273 318 N HN 0.857 nan 8.380 nan 0.000 0.497 319 G N 1.443 110.305 108.800 0.103 0.000 2.601 319 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.261 319 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.261 319 G C 0.024 174.971 174.900 0.078 0.000 1.289 319 G CA 0.210 45.350 45.100 0.068 0.000 0.920 319 G HN 0.910 nan 8.290 nan 0.000 0.571 320 R N -1.068 119.449 120.500 0.029 0.000 2.583 320 R HA 0.819 5.158 4.340 -0.002 0.000 0.268 320 R C 0.827 177.078 176.300 -0.080 0.000 1.101 320 R CA 0.472 56.572 56.100 -0.001 0.000 1.180 320 R CB -0.027 30.266 30.300 -0.011 0.000 1.128 320 R HN 1.032 nan 8.270 nan 0.000 0.568 321 L N -0.220 120.906 121.223 -0.161 0.000 2.492 321 L HA 0.370 4.709 4.340 -0.002 0.000 0.263 321 L C 0.918 177.672 176.870 -0.192 0.000 1.062 321 L CA -0.778 53.919 54.840 -0.237 0.000 0.817 321 L CB 1.557 43.367 42.059 -0.415 0.000 1.441 321 L HN 1.019 nan 8.230 nan 0.000 0.493 322 D N -1.145 119.128 120.400 -0.212 0.000 2.305 322 D HA -0.007 4.631 4.640 -0.002 0.000 0.206 322 D C 0.408 176.554 176.300 -0.257 0.000 0.974 322 D CA 0.634 54.512 54.000 -0.203 0.000 0.871 322 D CB 0.318 41.001 40.800 -0.196 0.000 0.947 322 D HN 0.173 nan 8.370 nan 0.000 0.516 323 R N -0.019 120.304 120.500 -0.294 0.000 2.740 323 R HA 0.657 4.996 4.340 -0.002 0.000 0.273 323 R C -0.795 175.379 176.300 -0.210 0.000 0.998 323 R CA -0.895 55.006 56.100 -0.332 0.000 0.900 323 R CB 1.647 31.585 30.300 -0.603 0.000 1.223 323 R HN 0.060 nan 8.270 nan 0.000 0.466 324 A N 1.658 124.412 122.820 -0.110 0.000 2.520 324 A HA 0.253 4.571 4.320 -0.002 0.000 0.245 324 A C 0.127 177.700 177.584 -0.019 0.000 1.072 324 A CA 0.137 52.147 52.037 -0.045 0.000 0.761 324 A CB 0.042 19.056 19.000 0.023 0.000 1.004 324 A HN 0.425 nan 8.150 nan 0.000 0.499 325 L N 2.549 123.741 121.223 -0.052 0.000 3.186 325 L HA 0.498 4.836 4.340 -0.002 0.000 0.317 325 L C 0.819 177.816 176.870 0.212 0.000 1.296 325 L CA 1.458 56.299 54.840 0.001 0.000 0.870 325 L CB -0.244 41.682 42.059 -0.221 0.000 1.302 325 L HN 1.634 nan 8.230 nan 0.000 0.590 326 G N 0.195 109.109 108.800 0.190 0.000 2.593 326 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.237 326 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.237 326 G C 0.723 175.781 174.900 0.265 0.000 1.312 326 G CA 0.236 45.457 45.100 0.202 0.000 0.896 326 G HN 0.660 nan 8.290 nan 0.000 0.574 327 S N -0.742 115.049 115.700 0.151 0.000 2.478 327 S HA 0.537 5.006 4.470 -0.002 0.000 0.222 327 S C 1.403 175.932 174.600 -0.118 0.000 1.008 327 S CA 1.386 59.623 58.200 0.061 0.000 0.928 327 S CB 0.445 63.653 63.200 0.012 0.000 0.781 327 S HN 2.651 nan 8.310 nan 0.000 0.518 328 G N 0.379 108.992 108.800 -0.312 0.000 2.336 328 G HA2 0.390 4.349 3.960 -0.002 0.000 0.286 328 G HA3 0.390 4.349 3.960 -0.002 0.000 0.286 328 G C -1.767 172.786 174.900 -0.579 0.000 1.269 328 G CA -0.965 43.555 45.100 -0.966 0.000 0.873 328 G HN 0.261 nan 8.290 nan 0.000 0.494 329 I N 0.768 121.070 120.570 -0.446 0.000 2.385 329 I HA 0.414 4.583 4.170 -0.002 0.000 0.294 329 I C 0.998 177.079 176.117 -0.060 0.000 0.988 329 I CA -0.843 60.398 61.300 -0.099 0.000 1.265 329 I CB 1.740 39.753 38.000 0.021 0.000 1.388 329 I HN 0.326 nan 8.210 nan 0.000 0.480 330 V N 5.742 125.652 119.914 -0.006 0.000 2.694 330 V HA -0.050 4.068 4.120 -0.002 0.000 0.306 330 V C -0.258 175.830 176.094 -0.011 0.000 1.054 330 V CA 0.868 63.166 62.300 -0.002 0.000 1.161 330 V CB 0.900 32.742 31.823 0.031 0.000 0.916 330 V HN 0.787 nan 8.190 nan 0.000 0.490 331 D N 4.787 125.173 120.400 -0.023 0.000 2.402 331 D HA 0.494 5.133 4.640 -0.002 0.000 0.252 331 D C 0.471 176.748 176.300 -0.039 0.000 1.294 331 D CA 0.149 54.130 54.000 -0.032 0.000 0.948 331 D CB 1.687 42.463 40.800 -0.041 0.000 1.202 331 D HN 0.586 nan 8.370 nan 0.000 0.561 332 A N 3.606 126.396 122.820 -0.050 0.000 1.972 332 A HA -0.147 4.172 4.320 -0.002 0.000 0.219 332 A C 1.816 179.361 177.584 -0.065 0.000 1.169 332 A CA 1.540 53.537 52.037 -0.066 0.000 0.635 332 A CB -0.273 18.665 19.000 -0.104 0.000 0.810 332 A HN 0.676 nan 8.150 nan 0.000 0.446 333 E N -0.022 120.143 120.200 -0.059 0.000 2.028 333 E HA -0.095 4.254 4.350 -0.002 0.000 0.191 333 E C 2.138 178.718 176.600 -0.033 0.000 0.988 333 E CA 1.058 57.433 56.400 -0.041 0.000 0.799 333 E CB -0.285 29.395 29.700 -0.033 0.000 0.755 333 E HN 0.490 nan 8.360 nan 0.000 0.447 334 A N 1.258 124.057 122.820 -0.035 0.000 1.898 334 A HA -0.061 4.257 4.320 -0.002 0.000 0.216 334 A C 2.411 179.971 177.584 -0.040 0.000 1.181 334 A CA 1.776 53.793 52.037 -0.033 0.000 0.620 334 A CB -0.817 18.162 19.000 -0.034 0.000 0.819 334 A HN 0.434 nan 8.150 nan 0.000 0.442 335 A N -0.564 122.229 122.820 -0.045 0.000 1.883 335 A HA -0.046 4.273 4.320 -0.002 0.000 0.217 335 A C 2.260 179.801 177.584 -0.072 0.000 1.186 335 A CA 1.960 53.966 52.037 -0.052 0.000 0.624 335 A CB -0.993 17.978 19.000 -0.048 0.000 0.822 335 A HN 0.391 nan 8.150 nan 0.000 0.444 336 V N 0.776 120.640 119.914 -0.083 0.000 2.307 336 V HA -0.218 3.900 4.120 -0.002 0.000 0.245 336 V C 2.289 178.321 176.094 -0.103 0.000 1.045 336 V CA 2.042 64.265 62.300 -0.129 0.000 1.024 336 V CB -0.947 30.801 31.823 -0.125 0.000 0.651 336 V HN 0.540 nan 8.190 nan 0.000 0.449 337 N N -0.028 118.641 118.700 -0.052 0.000 2.205 337 N HA -0.157 4.582 4.740 -0.002 0.000 0.186 337 N C 2.152 177.640 175.510 -0.036 0.000 1.015 337 N CA 1.715 54.748 53.050 -0.029 0.000 0.862 337 N CB -0.425 38.056 38.487 -0.011 0.000 0.986 337 N HN 0.460 nan 8.380 nan 0.000 0.429 338 S N 0.449 116.123 115.700 -0.044 0.000 2.359 338 S HA -0.115 4.353 4.470 -0.002 0.000 0.224 338 S C 2.061 176.631 174.600 -0.049 0.000 1.035 338 S CA 1.760 59.936 58.200 -0.041 0.000 1.018 338 S CB -0.346 62.830 63.200 -0.040 0.000 0.876 338 S HN 0.240 nan 8.310 nan 0.000 0.448 339 V N -0.119 119.751 119.914 -0.074 0.000 2.871 339 V HA 0.212 4.331 4.120 -0.002 0.000 0.256 339 V C 1.875 177.919 176.094 -0.083 0.000 1.082 339 V CA 1.326 63.575 62.300 -0.084 0.000 1.105 339 V CB -0.798 30.958 31.823 -0.113 0.000 0.713 339 V HN 0.514 nan 8.190 nan 0.000 0.473 340 L N 1.410 122.584 121.223 -0.082 0.000 2.558 340 L HA 0.520 4.859 4.340 -0.002 0.000 0.225 340 L C 1.465 178.325 176.870 -0.016 0.000 1.128 340 L CA 0.538 55.349 54.840 -0.049 0.000 0.868 340 L CB -0.969 41.073 42.059 -0.029 0.000 1.006 340 L HN 0.661 nan 8.230 nan 0.000 0.454 341 G N 0.000 108.788 108.800 -0.020 0.000 5.446 341 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 341 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 341 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 341 G HN 0.000 nan 8.290 nan 0.000 0.925