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 1xlc_1_B DATA FIRST_RESID 2 DATA SEQUENCE VQPTPADHFT FGLWTVGWTG ADPFGVATRK NLDPVEAVHK LAELGAYGIT DATA SEQUENCE FHDNDLIPFD ATEAEREKIL GDFNQALKDT GLKVPMVTTN LFSHPVFKDG DATA SEQUENCE GFTSNDRSIR RFALAKVLHN IDLAAEMGAE TFVMWGGREG SEYDGSKDLA DATA SEQUENCE AALDRMREGV DTAAGYIKDK GYNLRIALEP KPNEPRGDIF LPTVGHGLAF DATA SEQUENCE IEQLEHGDIV GLNPETGHEQ MAGLNFTHGI AQALWAEKLF HIDLNGQRGI DATA SEQUENCE KYDQDLVFGH GDLTSAFFTV DLLENGFPNG GPKYTGPRHF DYKPSRTDGY DATA SEQUENCE DGVWDSAKAN MSMYLLLKER ALAFRADPEV QEAMKTSGVF ELGETTLNAG DATA SEQUENCE ESAADLMNDS ASFAGFDAEA AAERNFAFIR LNQLAIEHLL GSR 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.158 176.094 0.106 0.000 1.182 2 V CA 0.000 62.362 62.300 0.103 0.000 1.235 2 V CB 0.000 31.896 31.823 0.121 0.000 1.184 3 Q N 4.780 124.648 119.800 0.114 0.000 2.310 3 Q HA 0.911 5.248 4.340 -0.004 0.000 0.270 3 Q C -2.712 173.381 176.000 0.156 0.000 1.025 3 Q CA -1.486 54.387 55.803 0.116 0.000 0.772 3 Q CB 2.135 30.925 28.738 0.086 0.000 1.253 3 Q HN 0.906 nan 8.270 nan 0.000 0.450 4 P HA 0.497 nan 4.420 nan 0.000 0.277 4 P C -0.401 177.017 177.300 0.196 0.000 1.240 4 P CA 0.125 63.400 63.100 0.291 0.000 0.798 4 P CB 1.459 33.429 31.700 0.450 0.000 0.979 5 T N -2.628 112.017 114.554 0.153 0.000 2.896 5 T HA 0.422 4.769 4.350 -0.004 0.000 0.297 5 T C -2.351 172.403 174.700 0.090 0.000 1.108 5 T CA -2.074 60.087 62.100 0.102 0.000 1.004 5 T CB 1.326 70.228 68.868 0.056 0.000 1.159 5 T HN -0.003 nan 8.240 nan 0.000 0.499 6 P HA -0.016 nan 4.420 nan 0.000 0.222 6 P C 1.376 178.683 177.300 0.011 0.000 1.142 6 P CA 1.233 64.441 63.100 0.178 0.000 0.788 6 P CB -0.201 31.634 31.700 0.226 0.000 0.767 7 A N -0.572 122.199 122.820 -0.080 0.000 2.119 7 A HA -0.138 4.179 4.320 -0.004 0.000 0.217 7 A C 1.815 179.236 177.584 -0.271 0.000 1.153 7 A CA 1.280 53.209 52.037 -0.180 0.000 0.692 7 A CB -0.855 18.083 19.000 -0.104 0.000 0.799 7 A HN 0.087 nan 8.150 nan 0.000 0.458 8 D N -1.361 118.849 120.400 -0.316 0.000 2.269 8 D HA -0.089 4.549 4.640 -0.004 0.000 0.208 8 D C 0.334 176.177 176.300 -0.761 0.000 0.963 8 D CA 1.047 54.679 54.000 -0.613 0.000 0.864 8 D CB -0.411 39.901 40.800 -0.814 0.000 0.936 8 D HN 0.762 nan 8.370 nan 0.000 0.505 9 H N -1.599 117.073 119.070 -0.663 0.000 2.903 9 H HA -0.194 4.360 4.556 -0.004 0.000 0.285 9 H C -0.836 174.291 175.328 -0.334 0.000 1.231 9 H CA -0.552 55.104 56.048 -0.653 0.000 1.135 9 H CB -1.625 27.745 29.762 -0.652 0.000 1.328 9 H HN -0.037 nan 8.280 nan 0.000 0.388 10 F N 1.699 121.702 119.950 0.088 0.000 2.434 10 F HA 0.233 4.758 4.527 -0.004 0.000 0.358 10 F C 1.146 177.071 175.800 0.209 0.000 1.136 10 F CA 0.461 58.501 58.000 0.067 0.000 1.157 10 F CB 0.619 39.737 39.000 0.198 0.000 1.167 10 F HN 0.120 nan 8.300 nan 0.000 0.539 11 T N 0.419 115.124 114.554 0.252 0.000 2.918 11 T HA 0.804 5.151 4.350 -0.004 0.000 0.286 11 T C -0.855 173.890 174.700 0.076 0.000 1.026 11 T CA -0.672 61.620 62.100 0.318 0.000 1.031 11 T CB 1.446 70.535 68.868 0.368 0.000 1.046 11 T HN 0.151 nan 8.240 nan 0.000 0.479 12 F N -0.071 120.054 119.950 0.292 0.000 2.576 12 F HA 0.670 5.195 4.527 -0.004 0.000 0.313 12 F C 0.781 176.609 175.800 0.046 0.000 1.078 12 F CA -0.820 57.242 58.000 0.104 0.000 0.921 12 F CB 2.313 41.398 39.000 0.141 0.000 1.232 12 F HN 1.018 nan 8.300 nan 0.000 0.459 13 G N 1.413 110.110 108.800 -0.172 0.000 2.420 13 G HA2 0.389 4.347 3.960 -0.004 0.000 0.284 13 G HA3 0.389 4.347 3.960 -0.004 0.000 0.284 13 G C 0.466 175.154 174.900 -0.354 0.000 1.177 13 G CA -0.454 44.215 45.100 -0.717 0.000 0.841 13 G HN 0.753 nan 8.290 nan 0.000 0.527 14 L N 1.430 122.692 121.223 0.066 0.000 2.127 14 L HA -0.021 4.316 4.340 -0.004 0.000 0.211 14 L C 2.368 179.424 176.870 0.310 0.000 1.089 14 L CA 1.893 56.910 54.840 0.296 0.000 0.757 14 L CB -0.609 41.721 42.059 0.452 0.000 0.899 14 L HN 0.861 nan 8.230 nan 0.000 0.434 15 W N -1.258 120.219 121.300 0.294 0.000 2.595 15 W HA 0.042 4.699 4.660 -0.004 0.000 0.257 15 W C 2.195 178.820 176.519 0.177 0.000 1.267 15 W CA 1.014 58.516 57.345 0.262 0.000 1.300 15 W CB -1.694 27.965 29.460 0.331 0.000 1.120 15 W HN 0.224 nan 8.180 nan 0.000 0.618 16 T N 0.516 114.913 114.554 -0.262 0.000 2.590 16 T HA -0.263 4.085 4.350 -0.004 0.000 0.257 16 T C 1.888 176.448 174.700 -0.233 0.000 1.080 16 T CA 2.638 64.533 62.100 -0.342 0.000 1.180 16 T CB -1.247 67.393 68.868 -0.380 0.000 0.865 16 T HN 0.332 nan 8.240 nan 0.000 0.403 17 V N 0.504 120.331 119.914 -0.145 0.000 2.490 17 V HA 0.195 4.312 4.120 -0.004 0.000 0.250 17 V C 2.827 178.878 176.094 -0.071 0.000 1.061 17 V CA 1.681 63.877 62.300 -0.173 0.000 1.064 17 V CB -1.850 29.875 31.823 -0.163 0.000 0.670 17 V HN 0.645 nan 8.190 nan 0.000 0.461 18 G N -1.100 107.753 108.800 0.089 0.000 2.534 18 G HA2 -0.216 3.742 3.960 -0.004 0.000 0.217 18 G HA3 -0.216 3.742 3.960 -0.004 0.000 0.217 18 G C 0.446 175.462 174.900 0.193 0.000 1.128 18 G CA 0.007 45.216 45.100 0.181 0.000 0.784 18 G HN 0.678 nan 8.290 nan 0.000 0.542 19 W N 1.963 123.257 121.300 -0.009 0.000 2.591 19 W HA 0.359 5.017 4.660 -0.004 0.000 0.330 19 W C 1.066 177.538 176.519 -0.078 0.000 1.435 19 W CA 0.007 57.342 57.345 -0.017 0.000 1.350 19 W CB 0.644 30.073 29.460 -0.053 0.000 1.434 19 W HN -0.161 nan 8.180 nan 0.000 0.553 20 T N 4.255 118.515 114.554 -0.490 0.000 3.088 20 T HA 0.126 4.473 4.350 -0.004 0.000 0.259 20 T C 1.454 175.630 174.700 -0.873 0.000 1.122 20 T CA 1.277 63.058 62.100 -0.532 0.000 1.095 20 T CB -0.349 68.385 68.868 -0.222 0.000 0.930 20 T HN 0.943 nan 8.240 nan 0.000 0.508 21 G N 0.903 108.602 108.800 -1.835 0.000 2.179 21 G HA2 -0.071 3.886 3.960 -0.004 0.000 0.220 21 G HA3 -0.071 3.886 3.960 -0.004 0.000 0.220 21 G C 0.191 174.639 174.900 -0.753 0.000 0.990 21 G CA -0.170 43.953 45.100 -1.628 0.000 0.646 21 G HN 0.804 nan 8.290 nan 0.000 0.517 22 A N 0.793 123.344 122.820 -0.449 0.000 2.409 22 A HA 0.603 4.921 4.320 -0.004 0.000 0.267 22 A C 0.467 178.163 177.584 0.187 0.000 1.127 22 A CA 0.742 52.738 52.037 -0.069 0.000 0.795 22 A CB 0.348 19.327 19.000 -0.035 0.000 1.061 22 A HN 0.861 nan 8.150 nan 0.000 0.502 23 D N 2.152 122.659 120.400 0.178 0.000 2.689 23 D HA 0.526 5.164 4.640 -0.004 0.000 0.255 23 D C -2.114 174.236 176.300 0.083 0.000 1.113 23 D CA -1.368 52.775 54.000 0.238 0.000 1.115 23 D CB 0.006 40.992 40.800 0.309 0.000 1.334 23 D HN 0.174 nan 8.370 nan 0.000 0.621 24 P HA 0.020 nan 4.420 nan 0.000 0.221 24 P C 0.770 177.779 177.300 -0.485 0.000 1.150 24 P CA 0.904 63.834 63.100 -0.283 0.000 0.800 24 P CB -0.041 31.402 31.700 -0.428 0.000 0.787 25 F N -0.207 119.734 119.950 -0.016 0.000 2.727 25 F HA 0.457 4.981 4.527 -0.004 0.000 0.302 25 F C 1.513 177.303 175.800 -0.016 0.000 1.097 25 F CA 0.217 58.204 58.000 -0.022 0.000 1.330 25 F CB 0.258 39.235 39.000 -0.039 0.000 1.084 25 F HN -0.033 nan 8.300 nan 0.000 0.578 26 G N -0.396 108.455 108.800 0.085 0.000 2.523 26 G HA2 0.457 4.415 3.960 -0.004 0.000 0.291 26 G HA3 0.457 4.415 3.960 -0.004 0.000 0.291 26 G C -1.306 173.596 174.900 0.003 0.000 1.450 26 G CA -0.557 44.569 45.100 0.043 0.000 0.790 26 G HN -0.001 nan 8.290 nan 0.000 0.496 27 V N -1.014 118.887 119.914 -0.021 0.000 3.170 27 V HA 0.825 4.942 4.120 -0.004 0.000 0.309 27 V C 1.252 177.288 176.094 -0.097 0.000 1.071 27 V CA -0.201 62.070 62.300 -0.049 0.000 1.063 27 V CB 0.774 32.574 31.823 -0.039 0.000 1.123 27 V HN 2.199 nan 8.190 nan 0.000 0.464 28 A N 1.546 124.288 122.820 -0.130 0.000 2.586 28 A HA 0.378 4.695 4.320 -0.004 0.000 0.231 28 A C 1.224 178.707 177.584 -0.169 0.000 1.055 28 A CA 0.718 52.633 52.037 -0.204 0.000 0.756 28 A CB -0.217 18.687 19.000 -0.159 0.000 0.988 28 A HN 1.796 nan 8.150 nan 0.000 0.509 29 T N -0.965 113.451 114.554 -0.230 0.000 3.040 29 T HA 0.357 4.704 4.350 -0.004 0.000 0.266 29 T C 0.547 175.163 174.700 -0.140 0.000 1.005 29 T CA -0.096 61.907 62.100 -0.161 0.000 0.906 29 T CB 0.045 68.817 68.868 -0.159 0.000 1.082 29 T HN 0.701 nan 8.240 nan 0.000 0.531 30 R N 0.412 120.815 120.500 -0.162 0.000 2.837 30 R HA 0.740 5.077 4.340 -0.004 0.000 0.271 30 R C -0.462 175.847 176.300 0.015 0.000 0.993 30 R CA -0.895 55.157 56.100 -0.080 0.000 0.931 30 R CB 1.363 31.509 30.300 -0.255 0.000 1.206 30 R HN 0.225 nan 8.270 nan 0.000 0.474 31 K N 1.110 121.606 120.400 0.161 0.000 2.168 31 K HA 0.170 4.488 4.320 -0.004 0.000 0.258 31 K C -0.035 176.665 176.600 0.167 0.000 1.010 31 K CA -0.327 56.038 56.287 0.131 0.000 0.929 31 K CB -0.072 32.491 32.500 0.106 0.000 0.998 31 K HN 0.634 nan 8.250 nan 0.000 0.479 32 N N -0.329 118.432 118.700 0.101 0.000 2.441 32 N HA 0.290 5.028 4.740 -0.004 0.000 0.251 32 N C -0.388 175.200 175.510 0.129 0.000 1.242 32 N CA -0.196 52.920 53.050 0.110 0.000 0.898 32 N CB 0.495 39.027 38.487 0.076 0.000 1.100 32 N HN 0.593 nan 8.380 nan 0.000 0.443 33 L N 1.524 122.847 121.223 0.167 0.000 2.287 33 L HA 0.295 4.633 4.340 -0.004 0.000 0.287 33 L C -0.347 176.611 176.870 0.147 0.000 1.022 33 L CA -0.640 54.297 54.840 0.161 0.000 0.814 33 L CB 0.796 43.019 42.059 0.272 0.000 1.217 33 L HN 0.504 nan 8.230 nan 0.000 0.420 34 D N 6.380 126.848 120.400 0.112 0.000 2.424 34 D HA 0.067 4.705 4.640 -0.004 0.000 0.244 34 D C -1.868 174.535 176.300 0.171 0.000 1.134 34 D CA -1.254 52.817 54.000 0.119 0.000 0.881 34 D CB 1.934 42.785 40.800 0.085 0.000 1.191 34 D HN 0.412 nan 8.370 nan 0.000 0.445 35 P HA -0.131 nan 4.420 nan 0.000 0.216 35 P C 1.595 179.079 177.300 0.307 0.000 1.150 35 P CA 0.444 63.711 63.100 0.278 0.000 0.837 35 P CB 0.308 32.155 31.700 0.246 0.000 0.786 36 V N -0.081 119.973 119.914 0.233 0.000 2.453 36 V HA -0.200 3.918 4.120 -0.004 0.000 0.247 36 V C 2.479 178.696 176.094 0.205 0.000 1.048 36 V CA 1.624 64.028 62.300 0.173 0.000 1.049 36 V CB -0.936 30.982 31.823 0.160 0.000 0.672 36 V HN 0.181 nan 8.190 nan 0.000 0.457 37 E N 0.116 120.419 120.200 0.172 0.000 2.051 37 E HA -0.227 4.121 4.350 -0.004 0.000 0.192 37 E C 2.323 179.004 176.600 0.135 0.000 0.991 37 E CA 1.374 57.853 56.400 0.133 0.000 0.799 37 E CB -0.164 29.593 29.700 0.094 0.000 0.748 37 E HN 0.554 nan 8.360 nan 0.000 0.449 38 A N 0.726 123.675 122.820 0.215 0.000 1.859 38 A HA -0.213 4.105 4.320 -0.004 0.000 0.217 38 A C 2.459 180.130 177.584 0.144 0.000 1.198 38 A CA 1.998 54.206 52.037 0.285 0.000 0.629 38 A CB -1.024 18.173 19.000 0.328 0.000 0.830 38 A HN 0.215 nan 8.150 nan 0.000 0.446 39 V N -0.498 119.454 119.914 0.064 0.000 2.287 39 V HA -0.337 3.780 4.120 -0.004 0.000 0.248 39 V C 2.364 178.340 176.094 -0.196 0.000 1.053 39 V CA 2.637 64.874 62.300 -0.104 0.000 1.027 39 V CB -1.234 30.401 31.823 -0.312 0.000 0.646 39 V HN 0.746 nan 8.190 nan 0.000 0.447 40 H N -0.343 118.679 119.070 -0.080 0.000 2.326 40 H HA -0.137 4.417 4.556 -0.004 0.000 0.301 40 H C 2.366 177.593 175.328 -0.168 0.000 1.081 40 H CA 1.925 57.905 56.048 -0.113 0.000 1.334 40 H CB -0.040 29.656 29.762 -0.110 0.000 1.385 40 H HN 0.230 nan 8.280 nan 0.000 0.504 41 K N 0.536 120.845 120.400 -0.151 0.000 2.057 41 K HA -0.072 4.246 4.320 -0.004 0.000 0.207 41 K C 1.984 178.398 176.600 -0.309 0.000 1.049 41 K CA 0.827 56.853 56.287 -0.435 0.000 0.931 41 K CB -0.235 31.628 32.500 -1.062 0.000 0.714 41 K HN 0.164 nan 8.250 nan 0.000 0.440 42 L N -0.240 120.894 121.223 -0.149 0.000 1.994 42 L HA -0.198 4.139 4.340 -0.004 0.000 0.208 42 L C 2.442 179.296 176.870 -0.028 0.000 1.071 42 L CA 1.443 56.247 54.840 -0.059 0.000 0.745 42 L CB -0.700 41.379 42.059 0.033 0.000 0.892 42 L HN 0.256 nan 8.230 nan 0.000 0.431 43 A N 0.316 123.114 122.820 -0.037 0.000 1.917 43 A HA -0.253 4.064 4.320 -0.004 0.000 0.219 43 A C 2.088 179.663 177.584 -0.015 0.000 1.182 43 A CA 2.026 54.048 52.037 -0.024 0.000 0.633 43 A CB -0.575 18.382 19.000 -0.072 0.000 0.819 43 A HN 0.548 nan 8.150 nan 0.000 0.448 44 E N -0.149 120.023 120.200 -0.046 0.000 2.268 44 E HA -0.062 4.285 4.350 -0.004 0.000 0.195 44 E C 1.555 178.138 176.600 -0.029 0.000 0.995 44 E CA 0.815 57.189 56.400 -0.043 0.000 0.836 44 E CB -0.258 29.395 29.700 -0.079 0.000 0.763 44 E HN 0.642 nan 8.360 nan 0.000 0.491 45 L N -0.503 120.703 121.223 -0.027 0.000 2.492 45 L HA 0.132 4.470 4.340 -0.004 0.000 0.223 45 L C 1.438 178.358 176.870 0.083 0.000 1.132 45 L CA 0.513 55.359 54.840 0.010 0.000 0.850 45 L CB 0.092 42.140 42.059 -0.018 0.000 0.966 45 L HN 0.365 nan 8.230 nan 0.000 0.454 46 G N -0.426 108.437 108.800 0.106 0.000 2.168 46 G HA2 -0.197 3.760 3.960 -0.004 0.000 0.197 46 G HA3 -0.197 3.760 3.960 -0.004 0.000 0.197 46 G C 0.388 175.444 174.900 0.260 0.000 0.997 46 G CA -0.185 45.014 45.100 0.166 0.000 0.658 46 G HN 0.432 nan 8.290 nan 0.000 0.513 47 A N -0.477 122.513 122.820 0.283 0.000 2.483 47 A HA 0.542 4.860 4.320 -0.004 0.000 0.238 47 A C 0.692 178.475 177.584 0.331 0.000 1.070 47 A CA 1.144 53.428 52.037 0.412 0.000 0.770 47 A CB 0.318 19.552 19.000 0.391 0.000 1.008 47 A HN 1.377 nan 8.150 nan 0.000 0.497 48 Y N 1.448 121.890 120.300 0.236 0.000 2.476 48 Y HA 0.427 4.974 4.550 -0.004 0.000 0.283 48 Y C 0.913 176.896 175.900 0.138 0.000 1.109 48 Y CA 0.820 59.002 58.100 0.137 0.000 1.246 48 Y CB 0.113 38.642 38.460 0.115 0.000 1.068 48 Y HN 0.857 nan 8.280 nan 0.000 0.552 49 G N 0.204 109.089 108.800 0.142 0.000 2.608 49 G HA2 0.446 4.404 3.960 -0.004 0.000 0.291 49 G HA3 0.446 4.404 3.960 -0.004 0.000 0.291 49 G C -2.250 172.812 174.900 0.271 0.000 1.425 49 G CA -0.627 44.526 45.100 0.088 0.000 0.787 49 G HN 0.144 nan 8.290 nan 0.000 0.484 50 I N 0.389 121.113 120.570 0.257 0.000 2.730 50 I HA 0.769 4.937 4.170 -0.004 0.000 0.298 50 I C 0.028 176.354 176.117 0.348 0.000 1.089 50 I CA -0.705 60.802 61.300 0.345 0.000 1.041 50 I CB 2.557 40.774 38.000 0.361 0.000 1.235 50 I HN 0.857 nan 8.210 nan 0.000 0.423 51 T N 2.766 117.527 114.554 0.344 0.000 2.916 51 T HA 0.811 5.158 4.350 -0.004 0.000 0.292 51 T C -0.805 174.161 174.700 0.444 0.000 1.064 51 T CA -0.560 61.673 62.100 0.222 0.000 1.011 51 T CB 1.973 70.881 68.868 0.066 0.000 1.152 51 T HN 0.560 nan 8.240 nan 0.000 0.510 52 F N -1.854 118.314 119.950 0.364 0.000 2.741 52 F HA 0.693 5.218 4.527 -0.004 0.000 0.311 52 F C -1.417 174.475 175.800 0.153 0.000 1.149 52 F CA -1.462 56.796 58.000 0.431 0.000 0.930 52 F CB 0.568 39.710 39.000 0.236 0.000 1.312 52 F HN 0.725 nan 8.300 nan 0.000 0.450 53 H N 1.432 120.714 119.070 0.353 0.000 2.473 53 H HA 0.239 4.792 4.556 -0.004 0.000 0.327 53 H C 0.490 175.994 175.328 0.294 0.000 1.105 53 H CA 0.241 56.339 56.048 0.084 0.000 1.280 53 H CB 1.224 30.948 29.762 -0.062 0.000 1.450 53 H HN 0.702 nan 8.280 nan 0.000 0.492 54 D N 2.264 122.856 120.400 0.320 0.000 2.204 54 D HA -0.309 4.329 4.640 -0.004 0.000 0.189 54 D C 0.541 176.962 176.300 0.201 0.000 1.006 54 D CA 1.936 56.104 54.000 0.280 0.000 0.855 54 D CB -0.513 40.389 40.800 0.171 0.000 0.946 54 D HN 0.681 nan 8.370 nan 0.000 0.448 55 N N 0.331 119.125 118.700 0.157 0.000 2.571 55 N HA -0.052 4.685 4.740 -0.004 0.000 0.189 55 N C 0.837 176.426 175.510 0.132 0.000 1.154 55 N CA 0.582 53.711 53.050 0.131 0.000 0.907 55 N CB 0.124 38.700 38.487 0.148 0.000 0.977 55 N HN 0.232 nan 8.380 nan 0.000 0.449 56 D N 0.451 120.970 120.400 0.198 0.000 2.149 56 D HA -0.068 4.569 4.640 -0.004 0.000 0.201 56 D C 1.731 178.084 176.300 0.088 0.000 0.972 56 D CA 0.724 54.862 54.000 0.231 0.000 0.835 56 D CB 0.115 41.175 40.800 0.434 0.000 0.966 56 D HN 0.194 nan 8.370 nan 0.000 0.476 57 L N -0.120 121.079 121.223 -0.040 0.000 2.262 57 L HA 0.249 4.587 4.340 -0.004 0.000 0.197 57 L C 0.339 177.133 176.870 -0.126 0.000 1.073 57 L CA 0.703 55.395 54.840 -0.247 0.000 0.800 57 L CB 0.267 41.879 42.059 -0.745 0.000 0.987 57 L HN -0.195 nan 8.230 nan 0.000 0.470 58 I N 1.104 121.637 120.570 -0.061 0.000 2.330 58 I HA 0.311 4.478 4.170 -0.004 0.000 0.289 58 I C -2.170 173.973 176.117 0.042 0.000 1.001 58 I CA -2.013 59.278 61.300 -0.016 0.000 1.193 58 I CB 1.055 39.046 38.000 -0.016 0.000 1.345 58 I HN -0.002 nan 8.210 nan 0.000 0.461 59 P HA -0.053 nan 4.420 nan 0.000 0.267 59 P C 0.516 177.902 177.300 0.144 0.000 1.201 59 P CA 0.069 63.236 63.100 0.111 0.000 0.775 59 P CB 0.517 32.272 31.700 0.091 0.000 0.854 60 F N 2.895 122.883 119.950 0.063 0.000 2.161 60 F HA -0.243 4.281 4.527 -0.004 0.000 0.300 60 F C 1.642 177.481 175.800 0.065 0.000 1.089 60 F CA 2.332 60.380 58.000 0.079 0.000 1.282 60 F CB -0.187 38.886 39.000 0.122 0.000 1.010 60 F HN 0.345 nan 8.300 nan 0.000 0.485 61 D N 0.301 120.852 120.400 0.251 0.000 2.305 61 D HA 0.088 4.725 4.640 -0.004 0.000 0.206 61 D C 1.006 177.343 176.300 0.061 0.000 0.974 61 D CA 0.585 54.676 54.000 0.152 0.000 0.871 61 D CB -1.094 39.805 40.800 0.165 0.000 0.947 61 D HN 0.223 nan 8.370 nan 0.000 0.516 62 A N 1.088 123.938 122.820 0.051 0.000 2.615 62 A HA 0.256 4.574 4.320 -0.004 0.000 0.240 62 A C 1.043 178.628 177.584 0.003 0.000 1.003 62 A CA 0.898 52.949 52.037 0.024 0.000 0.778 62 A CB -0.544 18.465 19.000 0.015 0.000 0.907 62 A HN 0.500 nan 8.150 nan 0.000 0.507 63 T N -0.333 114.224 114.554 0.006 0.000 2.754 63 T HA 0.542 4.890 4.350 -0.004 0.000 0.286 63 T C 1.392 176.087 174.700 -0.008 0.000 0.997 63 T CA 0.558 62.657 62.100 -0.002 0.000 0.982 63 T CB 0.695 69.566 68.868 0.004 0.000 1.027 63 T HN 1.151 nan 8.240 nan 0.000 0.529 64 E N 0.111 120.305 120.200 -0.010 0.000 2.106 64 E HA 0.072 4.420 4.350 -0.004 0.000 0.192 64 E C 2.452 179.052 176.600 0.000 0.000 0.984 64 E CA 1.667 58.062 56.400 -0.010 0.000 0.806 64 E CB -1.300 28.394 29.700 -0.011 0.000 0.750 64 E HN 0.937 nan 8.360 nan 0.000 0.458 65 A N 1.300 124.123 122.820 0.004 0.000 1.849 65 A HA -0.272 4.046 4.320 -0.004 0.000 0.217 65 A C 2.240 179.830 177.584 0.011 0.000 1.202 65 A CA 2.058 54.100 52.037 0.009 0.000 0.629 65 A CB -0.643 18.363 19.000 0.010 0.000 0.834 65 A HN 0.578 nan 8.150 nan 0.000 0.447 66 E N -0.767 119.439 120.200 0.010 0.000 2.097 66 E HA -0.260 4.087 4.350 -0.004 0.000 0.196 66 E C 2.235 178.841 176.600 0.009 0.000 1.000 66 E CA 1.508 57.915 56.400 0.012 0.000 0.804 66 E CB -0.277 29.431 29.700 0.014 0.000 0.740 66 E HN 0.645 nan 8.360 nan 0.000 0.454 67 R N 1.352 121.854 120.500 0.003 0.000 2.097 67 R HA -0.237 4.101 4.340 -0.004 0.000 0.236 67 R C 2.054 178.358 176.300 0.007 0.000 1.135 67 R CA 1.994 58.093 56.100 -0.002 0.000 0.934 67 R CB -0.144 30.151 30.300 -0.008 0.000 0.846 67 R HN 0.194 nan 8.270 nan 0.000 0.431 68 E N 0.336 120.544 120.200 0.014 0.000 2.085 68 E HA -0.237 4.111 4.350 -0.004 0.000 0.194 68 E C 2.032 178.649 176.600 0.028 0.000 0.994 68 E CA 0.992 57.406 56.400 0.023 0.000 0.801 68 E CB -0.142 29.571 29.700 0.022 0.000 0.743 68 E HN 0.275 nan 8.360 nan 0.000 0.453 69 K N 1.283 121.698 120.400 0.025 0.000 2.002 69 K HA -0.141 4.177 4.320 -0.004 0.000 0.209 69 K C 2.185 178.808 176.600 0.038 0.000 1.048 69 K CA 1.015 57.319 56.287 0.029 0.000 0.930 69 K CB -0.362 32.153 32.500 0.025 0.000 0.714 69 K HN 0.107 nan 8.250 nan 0.000 0.438 70 I N 1.313 121.901 120.570 0.029 0.000 2.163 70 I HA -0.329 3.839 4.170 -0.004 0.000 0.243 70 I C 2.445 178.594 176.117 0.053 0.000 1.085 70 I CA 1.083 62.400 61.300 0.029 0.000 1.347 70 I CB -0.254 37.739 38.000 -0.011 0.000 1.044 70 I HN 0.119 nan 8.210 nan 0.000 0.408 71 L N 0.299 121.547 121.223 0.041 0.000 2.017 71 L HA -0.161 4.176 4.340 -0.004 0.000 0.208 71 L C 2.714 179.658 176.870 0.123 0.000 1.073 71 L CA 1.683 56.572 54.840 0.081 0.000 0.745 71 L CB -1.256 40.835 42.059 0.054 0.000 0.894 71 L HN 0.352 nan 8.230 nan 0.000 0.432 72 G N -0.135 108.714 108.800 0.083 0.000 2.459 72 G HA2 -0.275 3.682 3.960 -0.004 0.000 0.217 72 G HA3 -0.275 3.682 3.960 -0.004 0.000 0.217 72 G C 1.112 176.057 174.900 0.075 0.000 1.183 72 G CA 1.045 46.186 45.100 0.069 0.000 0.776 72 G HN 0.321 nan 8.290 nan 0.000 0.552 73 D N 0.032 120.484 120.400 0.086 0.000 2.117 73 D HA -0.093 4.544 4.640 -0.004 0.000 0.197 73 D C 1.997 178.357 176.300 0.100 0.000 0.987 73 D CA 0.475 54.526 54.000 0.085 0.000 0.829 73 D CB -0.439 40.415 40.800 0.090 0.000 0.961 73 D HN 0.275 nan 8.370 nan 0.000 0.460 74 F N 1.762 121.705 119.950 -0.012 0.000 2.069 74 F HA -0.191 4.334 4.527 -0.004 0.000 0.298 74 F C 1.911 177.700 175.800 -0.019 0.000 1.113 74 F CA 1.522 59.503 58.000 -0.032 0.000 1.214 74 F CB -0.480 38.470 39.000 -0.085 0.000 0.978 74 F HN -0.118 nan 8.300 nan 0.000 0.474 75 N N -0.501 118.241 118.700 0.071 0.000 2.223 75 N HA -0.225 4.512 4.740 -0.004 0.000 0.185 75 N C 1.725 177.195 175.510 -0.066 0.000 1.016 75 N CA 1.053 54.099 53.050 -0.006 0.000 0.863 75 N CB -0.245 38.280 38.487 0.064 0.000 0.983 75 N HN 0.273 nan 8.380 nan 0.000 0.429 76 Q N 1.015 120.791 119.800 -0.040 0.000 2.020 76 Q HA -0.018 4.319 4.340 -0.004 0.000 0.202 76 Q C 1.965 177.921 176.000 -0.073 0.000 0.982 76 Q CA 1.956 57.740 55.803 -0.031 0.000 0.838 76 Q CB -0.582 28.160 28.738 0.007 0.000 0.899 76 Q HN 0.379 nan 8.270 nan 0.000 0.423 77 A N 0.160 122.902 122.820 -0.129 0.000 1.908 77 A HA -0.166 4.151 4.320 -0.004 0.000 0.218 77 A C 2.162 179.528 177.584 -0.364 0.000 1.181 77 A CA 1.636 53.518 52.037 -0.259 0.000 0.627 77 A CB -0.887 17.918 19.000 -0.326 0.000 0.818 77 A HN 0.458 nan 8.150 nan 0.000 0.445 78 L N -0.657 120.347 121.223 -0.364 0.000 2.017 78 L HA -0.217 4.121 4.340 -0.004 0.000 0.208 78 L C 3.203 179.966 176.870 -0.180 0.000 1.073 78 L CA 2.009 56.675 54.840 -0.290 0.000 0.745 78 L CB -0.894 41.014 42.059 -0.251 0.000 0.894 78 L HN 0.517 nan 8.230 nan 0.000 0.432 79 K N 0.184 120.509 120.400 -0.126 0.000 2.009 79 K HA -0.235 4.082 4.320 -0.004 0.000 0.210 79 K C 1.722 178.282 176.600 -0.067 0.000 1.049 79 K CA 2.150 58.392 56.287 -0.075 0.000 0.929 79 K CB -1.258 31.216 32.500 -0.044 0.000 0.714 79 K HN 0.327 nan 8.250 nan 0.000 0.440 80 D N 0.105 120.468 120.400 -0.061 0.000 2.133 80 D HA -0.144 4.494 4.640 -0.004 0.000 0.195 80 D C 2.222 178.498 176.300 -0.040 0.000 0.997 80 D CA 2.566 56.557 54.000 -0.015 0.000 0.840 80 D CB -0.363 40.487 40.800 0.084 0.000 0.947 80 D HN 0.710 nan 8.370 nan 0.000 0.452 81 T N -4.196 110.286 114.554 -0.121 0.000 3.031 81 T HA 0.307 4.655 4.350 -0.004 0.000 0.254 81 T C 1.753 176.393 174.700 -0.100 0.000 1.060 81 T CA 0.967 62.993 62.100 -0.123 0.000 1.135 81 T CB 0.460 69.188 68.868 -0.233 0.000 0.896 81 T HN 0.235 nan 8.240 nan 0.000 0.472 82 G N 1.320 110.054 108.800 -0.111 0.000 2.141 82 G HA2 -0.171 3.787 3.960 -0.004 0.000 0.231 82 G HA3 -0.171 3.787 3.960 -0.004 0.000 0.231 82 G C -0.064 174.750 174.900 -0.144 0.000 0.984 82 G CA 0.056 45.095 45.100 -0.103 0.000 0.660 82 G HN 0.637 nan 8.290 nan 0.000 0.525 83 L N 0.821 121.949 121.223 -0.160 0.000 2.416 83 L HA 0.319 4.657 4.340 -0.004 0.000 0.272 83 L C 0.868 177.632 176.870 -0.177 0.000 1.161 83 L CA -0.166 54.570 54.840 -0.173 0.000 0.845 83 L CB 0.559 42.541 42.059 -0.128 0.000 1.119 83 L HN 0.030 nan 8.230 nan 0.000 0.464 84 K N 2.435 122.683 120.400 -0.254 0.000 2.109 84 K HA 0.499 4.817 4.320 -0.004 0.000 0.243 84 K C -0.683 175.902 176.600 -0.024 0.000 1.006 84 K CA -0.658 55.519 56.287 -0.183 0.000 0.917 84 K CB 1.854 34.141 32.500 -0.355 0.000 1.081 84 K HN 0.235 nan 8.250 nan 0.000 0.468 85 V N 3.061 123.012 119.914 0.062 0.000 2.315 85 V HA 0.141 4.258 4.120 -0.004 0.000 0.265 85 V C -2.016 174.140 176.094 0.104 0.000 1.019 85 V CA -1.158 61.232 62.300 0.150 0.000 0.824 85 V CB 1.114 33.095 31.823 0.264 0.000 1.072 85 V HN 0.561 nan 8.190 nan 0.000 0.448 86 P HA 0.067 nan 4.420 nan 0.000 0.227 86 P C 0.312 177.647 177.300 0.057 0.000 1.161 86 P CA 0.803 63.987 63.100 0.140 0.000 0.788 86 P CB 0.442 32.300 31.700 0.263 0.000 0.822 87 M N -0.302 119.277 119.600 -0.035 0.000 2.421 87 M HA 0.380 4.858 4.480 -0.004 0.000 0.287 87 M C -2.107 174.022 176.300 -0.285 0.000 1.183 87 M CA -0.923 54.266 55.300 -0.185 0.000 0.916 87 M CB 2.484 34.848 32.600 -0.395 0.000 1.701 87 M HN -0.420 nan 8.290 nan 0.000 0.470 88 V N 2.150 121.865 119.914 -0.331 0.000 2.962 88 V HA 0.845 4.963 4.120 -0.004 0.000 0.313 88 V C -0.378 175.342 176.094 -0.623 0.000 1.099 88 V CA -0.401 61.593 62.300 -0.510 0.000 0.971 88 V CB 2.273 33.857 31.823 -0.398 0.000 1.028 88 V HN 0.990 nan 8.190 nan 0.000 0.430 89 T N 1.430 115.620 114.554 -0.606 0.000 2.841 89 T HA 0.612 4.959 4.350 -0.004 0.000 0.296 89 T C -0.871 173.625 174.700 -0.340 0.000 1.166 89 T CA -0.232 61.469 62.100 -0.665 0.000 1.007 89 T CB 2.084 70.610 68.868 -0.570 0.000 1.253 89 T HN 0.746 nan 8.240 nan 0.000 0.511 90 T N 3.159 117.582 114.554 -0.218 0.000 2.855 90 T HA 0.458 4.806 4.350 -0.004 0.000 0.281 90 T C -0.314 174.383 174.700 -0.005 0.000 1.007 90 T CA -0.778 61.297 62.100 -0.042 0.000 1.009 90 T CB 1.045 69.902 68.868 -0.018 0.000 0.983 90 T HN 0.543 nan 8.240 nan 0.000 0.455 91 N N 2.837 121.463 118.700 -0.123 0.000 2.415 91 N HA 0.188 4.926 4.740 -0.004 0.000 0.246 91 N C -0.561 174.588 175.510 -0.602 0.000 1.078 91 N CA -0.341 52.384 53.050 -0.543 0.000 0.942 91 N CB 0.127 38.218 38.487 -0.660 0.000 1.140 91 N HN 0.569 nan 8.380 nan 0.000 0.501 92 L N 4.715 125.534 121.223 -0.674 0.000 3.168 92 L HA 0.300 4.638 4.340 -0.004 0.000 0.277 92 L C -0.067 176.453 176.870 -0.583 0.000 1.308 92 L CA -0.213 54.003 54.840 -1.040 0.000 0.976 92 L CB -0.325 41.188 42.059 -0.910 0.000 1.383 92 L HN 0.497 nan 8.230 nan 0.000 0.572 93 F N -5.575 114.262 119.950 -0.188 0.000 2.897 93 F HA 0.293 4.817 4.527 -0.004 0.000 0.377 93 F C 1.614 177.484 175.800 0.117 0.000 0.917 93 F CA -0.200 57.783 58.000 -0.028 0.000 1.079 93 F CB -0.193 38.739 39.000 -0.112 0.000 1.068 93 F HN -0.171 nan 8.300 nan 0.000 0.581 94 S N -0.541 115.092 115.700 -0.111 0.000 2.371 94 S HA -0.050 4.418 4.470 -0.004 0.000 0.221 94 S C 0.538 175.167 174.600 0.049 0.000 1.036 94 S CA 0.673 58.897 58.200 0.039 0.000 0.965 94 S CB -0.568 62.570 63.200 -0.104 0.000 0.845 94 S HN 0.525 nan 8.310 nan 0.000 0.475 95 H N 2.459 121.501 119.070 -0.046 0.000 2.815 95 H HA 0.114 4.668 4.556 -0.004 0.000 0.350 95 H C -1.916 173.315 175.328 -0.162 0.000 1.080 95 H CA -1.151 54.754 56.048 -0.238 0.000 1.433 95 H CB 0.784 30.201 29.762 -0.576 0.000 1.432 95 H HN -0.075 nan 8.280 nan 0.000 0.592 96 P HA -0.213 nan 4.420 nan 0.000 0.218 96 P C 1.521 178.774 177.300 -0.078 0.000 1.146 96 P CA 0.796 63.781 63.100 -0.193 0.000 0.813 96 P CB 0.153 31.682 31.700 -0.285 0.000 0.778 97 V N -1.245 118.657 119.914 -0.020 0.000 2.407 97 V HA -0.198 3.920 4.120 -0.004 0.000 0.248 97 V C 1.316 177.281 176.094 -0.214 0.000 1.055 97 V CA 1.676 63.861 62.300 -0.192 0.000 1.049 97 V CB -0.991 30.605 31.823 -0.379 0.000 0.662 97 V HN -0.031 nan 8.190 nan 0.000 0.455 98 F N 1.259 121.287 119.950 0.130 0.000 2.676 98 F HA 0.181 4.705 4.527 -0.004 0.000 0.300 98 F C 1.939 177.764 175.800 0.041 0.000 1.160 98 F CA 0.175 58.225 58.000 0.083 0.000 1.401 98 F CB -0.935 38.104 39.000 0.065 0.000 1.037 98 F HN 0.301 nan 8.300 nan 0.000 0.522 99 K N -0.447 120.035 120.400 0.136 0.000 2.360 99 K HA -0.192 4.125 4.320 -0.004 0.000 0.201 99 K C 0.833 177.469 176.600 0.060 0.000 1.046 99 K CA 1.901 58.233 56.287 0.076 0.000 0.945 99 K CB -0.118 32.400 32.500 0.029 0.000 0.750 99 K HN 0.192 nan 8.250 nan 0.000 0.464 100 D N 0.058 120.507 120.400 0.082 0.000 2.469 100 D HA 0.185 4.822 4.640 -0.004 0.000 0.213 100 D C 0.081 176.431 176.300 0.084 0.000 1.135 100 D CA 0.673 54.713 54.000 0.067 0.000 0.834 100 D CB 1.099 41.944 40.800 0.077 0.000 1.009 100 D HN 0.430 nan 8.370 nan 0.000 0.507 101 G N -1.733 107.138 108.800 0.120 0.000 2.381 101 G HA2 0.261 4.218 3.960 -0.004 0.000 0.672 101 G HA3 0.261 4.218 3.960 -0.004 0.000 0.672 101 G C 0.519 175.542 174.900 0.204 0.000 1.324 101 G CA -0.332 44.826 45.100 0.096 0.000 0.975 101 G HN 0.266 nan 8.290 nan 0.000 0.593 102 G N -0.960 107.882 108.800 0.071 0.000 2.549 102 G HA2 0.418 4.375 3.960 -0.004 0.000 0.219 102 G HA3 0.418 4.375 3.960 -0.004 0.000 0.219 102 G C 1.401 176.456 174.900 0.259 0.000 1.677 102 G CA 1.091 46.239 45.100 0.080 0.000 0.929 102 G HN 0.530 nan 8.290 nan 0.000 0.549 103 F N 1.984 121.966 119.950 0.054 0.000 2.250 103 F HA 0.005 4.529 4.527 -0.004 0.000 0.301 103 F C 2.812 178.658 175.800 0.077 0.000 1.077 103 F CA 1.420 59.458 58.000 0.062 0.000 1.348 103 F CB -0.989 38.039 39.000 0.046 0.000 1.040 103 F HN 0.299 nan 8.300 nan 0.000 0.509 104 T N -3.972 110.747 114.554 0.274 0.000 3.174 104 T HA 0.199 4.546 4.350 -0.004 0.000 0.269 104 T C 0.608 175.426 174.700 0.196 0.000 1.017 104 T CA -0.134 62.096 62.100 0.217 0.000 0.899 104 T CB -0.364 68.665 68.868 0.268 0.000 1.077 104 T HN -0.002 nan 8.240 nan 0.000 0.552 105 S N 1.350 117.165 115.700 0.191 0.000 2.552 105 S HA 0.106 4.574 4.470 -0.004 0.000 0.289 105 S C 1.342 176.025 174.600 0.137 0.000 1.304 105 S CA -0.430 57.871 58.200 0.168 0.000 1.063 105 S CB 0.137 63.453 63.200 0.194 0.000 0.848 105 S HN 0.442 nan 8.310 nan 0.000 0.499 106 N N 2.613 121.382 118.700 0.116 0.000 2.223 106 N HA -0.063 4.674 4.740 -0.004 0.000 0.185 106 N C 0.262 175.820 175.510 0.081 0.000 1.016 106 N CA 0.714 53.820 53.050 0.093 0.000 0.863 106 N CB -0.276 38.261 38.487 0.083 0.000 0.983 106 N HN 0.702 nan 8.380 nan 0.000 0.429 107 D N 0.658 121.108 120.400 0.083 0.000 2.358 107 D HA -0.007 4.630 4.640 -0.004 0.000 0.258 107 D C 1.056 177.409 176.300 0.089 0.000 1.223 107 D CA -0.038 54.006 54.000 0.074 0.000 0.886 107 D CB 0.862 41.702 40.800 0.066 0.000 1.120 107 D HN 0.074 nan 8.370 nan 0.000 0.482 108 R N 2.319 122.863 120.500 0.073 0.000 2.096 108 R HA -0.158 4.179 4.340 -0.004 0.000 0.235 108 R C 2.134 178.488 176.300 0.090 0.000 1.127 108 R CA 1.707 57.853 56.100 0.076 0.000 0.968 108 R CB 0.044 30.376 30.300 0.054 0.000 0.861 108 R HN 0.516 nan 8.270 nan 0.000 0.440 109 S N -0.074 115.674 115.700 0.081 0.000 2.406 109 S HA -0.083 4.384 4.470 -0.004 0.000 0.228 109 S C 1.946 176.631 174.600 0.141 0.000 1.020 109 S CA 0.915 59.168 58.200 0.088 0.000 0.965 109 S CB -0.277 62.952 63.200 0.048 0.000 0.798 109 S HN 0.352 nan 8.310 nan 0.000 0.488 110 I N 1.591 122.250 120.570 0.150 0.000 2.439 110 I HA -0.063 4.104 4.170 -0.004 0.000 0.251 110 I C 2.943 179.249 176.117 0.314 0.000 1.139 110 I CA 0.854 62.294 61.300 0.235 0.000 1.438 110 I CB -0.247 37.857 38.000 0.175 0.000 1.085 110 I HN 0.231 nan 8.210 nan 0.000 0.427 111 R N 0.698 121.340 120.500 0.236 0.000 2.092 111 R HA -0.097 4.241 4.340 -0.004 0.000 0.231 111 R C 2.407 178.837 176.300 0.216 0.000 1.119 111 R CA 1.137 57.380 56.100 0.238 0.000 0.970 111 R CB -0.337 30.065 30.300 0.170 0.000 0.864 111 R HN 0.372 nan 8.270 nan 0.000 0.440 112 R N -0.158 120.449 120.500 0.179 0.000 2.075 112 R HA -0.108 4.230 4.340 -0.004 0.000 0.232 112 R C 2.135 178.563 176.300 0.213 0.000 1.126 112 R CA 1.347 57.536 56.100 0.147 0.000 0.963 112 R CB -0.448 29.922 30.300 0.117 0.000 0.858 112 R HN 0.147 nan 8.270 nan 0.000 0.435 113 F N 1.817 121.847 119.950 0.134 0.000 2.102 113 F HA -0.161 4.364 4.527 -0.004 0.000 0.298 113 F C 2.297 178.252 175.800 0.259 0.000 1.105 113 F CA 1.317 59.413 58.000 0.160 0.000 1.239 113 F CB -0.577 38.498 39.000 0.125 0.000 0.991 113 F HN -0.007 nan 8.300 nan 0.000 0.474 114 A N 0.347 123.319 122.820 0.252 0.000 1.883 114 A HA -0.199 4.119 4.320 -0.004 0.000 0.217 114 A C 2.149 179.836 177.584 0.172 0.000 1.186 114 A CA 1.903 54.062 52.037 0.203 0.000 0.624 114 A CB -1.368 17.840 19.000 0.346 0.000 0.822 114 A HN 0.509 nan 8.150 nan 0.000 0.444 115 L N -0.420 120.949 121.223 0.244 0.000 2.056 115 L HA 0.011 4.348 4.340 -0.004 0.000 0.207 115 L C 2.621 179.498 176.870 0.012 0.000 1.078 115 L CA 2.149 57.092 54.840 0.171 0.000 0.749 115 L CB -0.787 41.263 42.059 -0.015 0.000 0.901 115 L HN 0.330 nan 8.230 nan 0.000 0.433 116 A N -0.664 122.136 122.820 -0.034 0.000 1.930 116 A HA -0.241 4.076 4.320 -0.004 0.000 0.217 116 A C 2.439 179.982 177.584 -0.068 0.000 1.175 116 A CA 1.804 53.789 52.037 -0.087 0.000 0.627 116 A CB -0.586 18.427 19.000 0.022 0.000 0.815 116 A HN 0.485 nan 8.150 nan 0.000 0.443 117 K N -0.367 119.953 120.400 -0.132 0.000 2.063 117 K HA -0.113 4.205 4.320 -0.004 0.000 0.208 117 K C 1.808 178.409 176.600 0.002 0.000 1.048 117 K CA 1.649 57.859 56.287 -0.128 0.000 0.928 117 K CB -0.239 32.070 32.500 -0.317 0.000 0.713 117 K HN 0.253 nan 8.250 nan 0.000 0.442 118 V N 1.475 121.411 119.914 0.038 0.000 2.307 118 V HA -0.237 3.880 4.120 -0.004 0.000 0.245 118 V C 2.243 178.330 176.094 -0.011 0.000 1.045 118 V CA 1.537 63.920 62.300 0.139 0.000 1.024 118 V CB -0.338 31.660 31.823 0.291 0.000 0.651 118 V HN 0.314 nan 8.190 nan 0.000 0.449 119 L N -0.673 120.451 121.223 -0.164 0.000 2.042 119 L HA -0.255 4.082 4.340 -0.004 0.000 0.210 119 L C 2.500 179.173 176.870 -0.328 0.000 1.076 119 L CA 2.085 56.680 54.840 -0.408 0.000 0.749 119 L CB -0.868 40.802 42.059 -0.649 0.000 0.893 119 L HN 0.430 nan 8.230 nan 0.000 0.432 120 H N -1.232 117.786 119.070 -0.088 0.000 2.357 120 H HA -0.144 4.409 4.556 -0.004 0.000 0.301 120 H C 2.157 177.507 175.328 0.037 0.000 1.082 120 H CA 1.472 57.511 56.048 -0.015 0.000 1.342 120 H CB 0.016 29.763 29.762 -0.026 0.000 1.389 120 H HN 0.241 nan 8.280 nan 0.000 0.511 121 N N 0.527 119.328 118.700 0.169 0.000 2.289 121 N HA -0.103 4.635 4.740 -0.004 0.000 0.184 121 N C 1.562 177.179 175.510 0.178 0.000 1.016 121 N CA 0.742 53.926 53.050 0.224 0.000 0.872 121 N CB -0.102 38.572 38.487 0.310 0.000 0.973 121 N HN 0.343 nan 8.380 nan 0.000 0.433 122 I N 0.203 120.724 120.570 -0.081 0.000 2.315 122 I HA -0.234 3.933 4.170 -0.004 0.000 0.248 122 I C 1.359 177.413 176.117 -0.105 0.000 1.117 122 I CA 0.967 62.113 61.300 -0.257 0.000 1.404 122 I CB -0.245 37.609 38.000 -0.244 0.000 1.071 122 I HN 0.116 nan 8.210 nan 0.000 0.419 123 D N 0.831 121.267 120.400 0.060 0.000 2.084 123 D HA -0.192 4.445 4.640 -0.004 0.000 0.194 123 D C 2.039 178.315 176.300 -0.039 0.000 0.990 123 D CA 1.191 55.206 54.000 0.026 0.000 0.826 123 D CB -0.406 40.523 40.800 0.216 0.000 0.971 123 D HN 0.185 nan 8.370 nan 0.000 0.453 124 L N 0.766 122.025 121.223 0.060 0.000 2.083 124 L HA -0.097 4.241 4.340 -0.004 0.000 0.209 124 L C 2.108 179.021 176.870 0.072 0.000 1.083 124 L CA 1.693 56.591 54.840 0.095 0.000 0.752 124 L CB -0.560 41.597 42.059 0.164 0.000 0.899 124 L HN -0.025 nan 8.230 nan 0.000 0.433 125 A N -0.340 122.509 122.820 0.050 0.000 1.865 125 A HA -0.154 4.163 4.320 -0.004 0.000 0.217 125 A C 2.471 180.011 177.584 -0.073 0.000 1.191 125 A CA 2.053 54.113 52.037 0.040 0.000 0.623 125 A CB -1.313 17.794 19.000 0.178 0.000 0.826 125 A HN 0.580 nan 8.150 nan 0.000 0.444 126 A N -0.569 122.082 122.820 -0.280 0.000 1.851 126 A HA -0.244 4.074 4.320 -0.004 0.000 0.216 126 A C 2.048 179.516 177.584 -0.193 0.000 1.195 126 A CA 1.944 53.720 52.037 -0.436 0.000 0.622 126 A CB -0.829 17.394 19.000 -1.294 0.000 0.831 126 A HN 0.639 nan 8.150 nan 0.000 0.444 127 E N -1.019 119.099 120.200 -0.136 0.000 2.114 127 E HA -0.247 4.100 4.350 -0.004 0.000 0.199 127 E C 1.969 178.592 176.600 0.038 0.000 1.008 127 E CA 1.786 58.177 56.400 -0.015 0.000 0.810 127 E CB -0.175 29.541 29.700 0.026 0.000 0.739 127 E HN 0.525 nan 8.360 nan 0.000 0.456 128 M N -1.432 118.212 119.600 0.074 0.000 2.319 128 M HA 0.001 4.479 4.480 -0.004 0.000 0.265 128 M C 1.632 177.984 176.300 0.087 0.000 1.068 128 M CA 1.395 56.774 55.300 0.131 0.000 1.118 128 M CB -0.076 32.660 32.600 0.226 0.000 1.395 128 M HN 0.373 nan 8.290 nan 0.000 0.435 129 G N 0.645 109.471 108.800 0.043 0.000 2.130 129 G HA2 -0.111 3.847 3.960 -0.004 0.000 0.216 129 G HA3 -0.111 3.847 3.960 -0.004 0.000 0.216 129 G C 0.245 175.171 174.900 0.044 0.000 0.999 129 G CA 0.108 45.229 45.100 0.035 0.000 0.686 129 G HN 0.778 nan 8.290 nan 0.000 0.515 130 A N 0.222 123.065 122.820 0.039 0.000 2.498 130 A HA 0.573 4.890 4.320 -0.004 0.000 0.239 130 A C 1.265 178.879 177.584 0.050 0.000 1.068 130 A CA 1.038 53.099 52.037 0.040 0.000 0.766 130 A CB 0.229 19.242 19.000 0.021 0.000 1.003 130 A HN 1.015 nan 8.150 nan 0.000 0.497 131 E N 0.953 121.192 120.200 0.065 0.000 2.431 131 E HA 0.094 4.441 4.350 -0.004 0.000 0.200 131 E C -0.219 176.428 176.600 0.079 0.000 0.995 131 E CA 0.593 57.032 56.400 0.064 0.000 0.915 131 E CB 0.220 29.959 29.700 0.066 0.000 0.930 131 E HN 0.468 nan 8.360 nan 0.000 0.496 132 T N 0.757 115.360 114.554 0.082 0.000 2.861 132 T HA 0.415 4.763 4.350 -0.004 0.000 0.287 132 T C -1.691 173.062 174.700 0.088 0.000 1.003 132 T CA -0.618 61.541 62.100 0.099 0.000 0.977 132 T CB 1.516 70.417 68.868 0.055 0.000 0.996 132 T HN 0.123 nan 8.240 nan 0.000 0.448 133 F N 3.436 123.385 119.950 -0.002 0.000 2.403 133 F HA 0.624 5.149 4.527 -0.004 0.000 0.355 133 F C -0.528 175.263 175.800 -0.014 0.000 1.119 133 F CA -0.708 57.278 58.000 -0.023 0.000 1.007 133 F CB 0.674 39.692 39.000 0.030 0.000 1.194 133 F HN 0.294 nan 8.300 nan 0.000 0.443 134 V N 7.016 126.663 119.914 -0.444 0.000 2.686 134 V HA 0.375 4.492 4.120 -0.004 0.000 0.295 134 V C -0.011 175.913 176.094 -0.283 0.000 1.057 134 V CA -0.423 61.719 62.300 -0.264 0.000 1.012 134 V CB 1.776 33.441 31.823 -0.262 0.000 1.006 134 V HN 0.724 nan 8.190 nan 0.000 0.477 135 M N 4.615 124.188 119.600 -0.045 0.000 2.067 135 M HA 0.275 4.753 4.480 -0.004 0.000 0.286 135 M C -1.680 174.675 176.300 0.092 0.000 0.922 135 M CA -0.142 55.159 55.300 0.001 0.000 0.937 135 M CB 1.825 34.471 32.600 0.076 0.000 1.550 135 M HN 0.773 nan 8.290 nan 0.000 0.433 136 W N 3.942 125.183 121.300 -0.100 0.000 2.282 136 W HA 0.638 5.295 4.660 -0.004 0.000 0.322 136 W C 0.070 176.518 176.519 -0.118 0.000 1.011 136 W CA -0.901 56.394 57.345 -0.084 0.000 1.392 136 W CB 1.183 30.595 29.460 -0.080 0.000 1.215 136 W HN 0.715 nan 8.180 nan 0.000 0.394 137 G N 3.869 112.359 108.800 -0.517 0.000 3.101 137 G HA2 0.282 4.240 3.960 -0.004 0.000 0.272 137 G HA3 0.282 4.240 3.960 -0.004 0.000 0.272 137 G C 0.930 175.227 174.900 -1.004 0.000 0.801 137 G CA 0.062 44.797 45.100 -0.609 0.000 1.978 137 G HN 0.844 nan 8.290 nan 0.000 0.591 138 G N 1.303 109.116 108.800 -1.645 0.000 2.443 138 G HA2 -0.131 3.827 3.960 -0.004 0.000 0.219 138 G HA3 -0.131 3.827 3.960 -0.004 0.000 0.219 138 G C 1.593 175.991 174.900 -0.836 0.000 1.131 138 G CA 0.070 43.995 45.100 -1.958 0.000 0.775 138 G HN 0.470 nan 8.290 nan 0.000 0.547 139 R N 0.452 120.643 120.500 -0.515 0.000 2.468 139 R HA 0.141 4.479 4.340 -0.004 0.000 0.280 139 R C -0.452 175.698 176.300 -0.251 0.000 0.963 139 R CA -0.048 55.885 56.100 -0.278 0.000 1.083 139 R CB 0.539 30.783 30.300 -0.094 0.000 1.200 139 R HN 0.271 nan 8.270 nan 0.000 0.541 140 E N 1.422 121.434 120.200 -0.314 0.000 2.129 140 E HA 0.454 4.801 4.350 -0.004 0.000 0.283 140 E C 0.696 176.935 176.600 -0.602 0.000 1.080 140 E CA -0.089 56.180 56.400 -0.218 0.000 0.867 140 E CB 1.251 30.912 29.700 -0.064 0.000 1.056 140 E HN 0.361 nan 8.360 nan 0.000 0.404 141 G N 1.474 109.828 108.800 -0.744 0.000 2.441 141 G HA2 0.325 4.283 3.960 -0.004 0.000 0.222 141 G HA3 0.325 4.283 3.960 -0.004 0.000 0.222 141 G C -0.985 173.597 174.900 -0.530 0.000 1.254 141 G CA -0.032 44.341 45.100 -1.212 0.000 0.959 141 G HN 0.806 nan 8.290 nan 0.000 0.474 142 S N -1.751 113.707 115.700 -0.404 0.000 2.611 142 S HA 0.680 5.147 4.470 -0.004 0.000 0.268 142 S C -0.189 174.241 174.600 -0.283 0.000 1.156 142 S CA 0.156 58.220 58.200 -0.226 0.000 0.817 142 S CB 2.037 65.181 63.200 -0.093 0.000 1.122 142 S HN 0.580 nan 8.310 nan 0.000 0.466 143 E N -0.623 119.336 120.200 -0.401 0.000 2.340 143 E HA 0.339 4.687 4.350 -0.004 0.000 0.198 143 E C -0.955 175.180 176.600 -0.774 0.000 0.961 143 E CA 0.695 56.694 56.400 -0.667 0.000 0.905 143 E CB 0.126 29.234 29.700 -0.987 0.000 0.884 143 E HN 0.602 nan 8.360 nan 0.000 0.491 144 Y N 0.251 120.541 120.300 -0.016 0.000 2.393 144 Y HA 0.289 4.837 4.550 -0.004 0.000 0.341 144 Y C 0.703 176.611 175.900 0.013 0.000 0.988 144 Y CA -1.361 56.739 58.100 0.000 0.000 1.078 144 Y CB 1.287 39.750 38.460 0.004 0.000 1.203 144 Y HN -0.199 nan 8.280 nan 0.000 0.453 145 D N 1.890 122.381 120.400 0.152 0.000 2.219 145 D HA -0.064 4.573 4.640 -0.004 0.000 0.205 145 D C 1.914 178.283 176.300 0.115 0.000 0.970 145 D CA 1.299 55.364 54.000 0.108 0.000 0.851 145 D CB -0.117 40.732 40.800 0.082 0.000 0.943 145 D HN 0.927 nan 8.370 nan 0.000 0.488 146 G N -0.091 108.784 108.800 0.125 0.000 2.985 146 G HA2 -0.062 3.895 3.960 -0.004 0.000 0.209 146 G HA3 -0.062 3.895 3.960 -0.004 0.000 0.209 146 G C 1.573 176.536 174.900 0.104 0.000 1.165 146 G CA -0.033 45.124 45.100 0.095 0.000 0.776 146 G HN 0.113 nan 8.290 nan 0.000 0.541 147 S N -0.078 115.706 115.700 0.140 0.000 2.423 147 S HA 0.080 4.548 4.470 -0.004 0.000 0.231 147 S C 0.956 175.630 174.600 0.122 0.000 1.014 147 S CA 0.860 59.143 58.200 0.138 0.000 0.965 147 S CB 0.101 63.400 63.200 0.165 0.000 0.785 147 S HN 0.148 nan 8.310 nan 0.000 0.495 148 K N 1.380 121.860 120.400 0.133 0.000 2.435 148 K HA 0.312 4.630 4.320 -0.004 0.000 0.251 148 K C -1.334 175.317 176.600 0.085 0.000 0.954 148 K CA -0.754 55.613 56.287 0.133 0.000 0.820 148 K CB 1.367 34.014 32.500 0.246 0.000 1.292 148 K HN -0.051 nan 8.250 nan 0.000 0.436 149 D N 2.933 123.362 120.400 0.048 0.000 2.317 149 D HA 0.149 4.787 4.640 -0.004 0.000 0.234 149 D C 0.939 177.222 176.300 -0.028 0.000 1.112 149 D CA -0.253 53.758 54.000 0.017 0.000 0.840 149 D CB 0.856 41.664 40.800 0.012 0.000 1.078 149 D HN 0.397 nan 8.370 nan 0.000 0.486 150 L N 3.319 124.524 121.223 -0.030 0.000 2.083 150 L HA -0.136 4.201 4.340 -0.004 0.000 0.209 150 L C 2.416 179.199 176.870 -0.145 0.000 1.083 150 L CA 1.315 56.093 54.840 -0.104 0.000 0.752 150 L CB -0.347 41.703 42.059 -0.015 0.000 0.899 150 L HN 0.477 nan 8.230 nan 0.000 0.433 151 A N -0.035 122.741 122.820 -0.073 0.000 1.897 151 A HA -0.028 4.289 4.320 -0.004 0.000 0.215 151 A C 2.544 180.092 177.584 -0.060 0.000 1.181 151 A CA 1.357 53.363 52.037 -0.052 0.000 0.620 151 A CB -0.577 18.410 19.000 -0.021 0.000 0.821 151 A HN 0.353 nan 8.150 nan 0.000 0.443 152 A N 0.055 122.842 122.820 -0.054 0.000 1.902 152 A HA 0.174 4.491 4.320 -0.004 0.000 0.217 152 A C 2.489 180.030 177.584 -0.072 0.000 1.181 152 A CA 1.994 54.007 52.037 -0.040 0.000 0.623 152 A CB -1.020 17.970 19.000 -0.016 0.000 0.818 152 A HN 1.030 nan 8.150 nan 0.000 0.443 153 A N -0.067 122.654 122.820 -0.165 0.000 1.892 153 A HA -0.125 4.192 4.320 -0.004 0.000 0.218 153 A C 2.157 179.579 177.584 -0.269 0.000 1.188 153 A CA 1.721 53.574 52.037 -0.308 0.000 0.631 153 A CB -0.666 17.884 19.000 -0.751 0.000 0.822 153 A HN 0.495 nan 8.150 nan 0.000 0.447 154 L N -0.730 120.358 121.223 -0.224 0.000 2.156 154 L HA -0.134 4.204 4.340 -0.004 0.000 0.208 154 L C 2.045 178.973 176.870 0.097 0.000 1.095 154 L CA 1.110 55.934 54.840 -0.027 0.000 0.770 154 L CB -0.627 41.437 42.059 0.008 0.000 0.914 154 L HN 0.275 nan 8.230 nan 0.000 0.439 155 D N 0.062 120.480 120.400 0.030 0.000 2.097 155 D HA -0.138 4.499 4.640 -0.004 0.000 0.195 155 D C 2.372 178.700 176.300 0.048 0.000 0.989 155 D CA 0.975 54.996 54.000 0.036 0.000 0.827 155 D CB -0.152 40.652 40.800 0.007 0.000 0.966 155 D HN 0.120 nan 8.370 nan 0.000 0.456 156 R N 0.121 120.641 120.500 0.033 0.000 2.096 156 R HA -0.063 4.274 4.340 -0.004 0.000 0.235 156 R C 2.216 178.568 176.300 0.087 0.000 1.127 156 R CA 0.529 56.656 56.100 0.045 0.000 0.968 156 R CB -0.763 29.568 30.300 0.053 0.000 0.861 156 R HN 0.273 nan 8.270 nan 0.000 0.440 157 M N 0.654 120.341 119.600 0.145 0.000 2.132 157 M HA -0.098 4.379 4.480 -0.004 0.000 0.263 157 M C 2.305 178.839 176.300 0.389 0.000 1.065 157 M CA 1.574 57.027 55.300 0.255 0.000 1.122 157 M CB -0.177 32.464 32.600 0.067 0.000 1.365 157 M HN -0.062 nan 8.290 nan 0.000 0.411 158 R N -0.149 120.600 120.500 0.416 0.000 2.073 158 R HA -0.210 4.127 4.340 -0.004 0.000 0.234 158 R C 2.194 178.536 176.300 0.071 0.000 1.134 158 R CA 2.108 58.357 56.100 0.249 0.000 0.952 158 R CB -0.567 29.772 30.300 0.064 0.000 0.850 158 R HN 0.619 nan 8.270 nan 0.000 0.433 159 E N -0.916 119.291 120.200 0.013 0.000 2.085 159 E HA -0.172 4.176 4.350 -0.004 0.000 0.194 159 E C 1.765 178.258 176.600 -0.179 0.000 0.994 159 E CA 1.543 57.906 56.400 -0.063 0.000 0.801 159 E CB -0.282 29.381 29.700 -0.063 0.000 0.743 159 E HN 0.564 nan 8.360 nan 0.000 0.453 160 G N 0.145 108.724 108.800 -0.368 0.000 2.394 160 G HA2 -0.187 3.771 3.960 -0.004 0.000 0.214 160 G HA3 -0.187 3.771 3.960 -0.004 0.000 0.214 160 G C 1.650 176.244 174.900 -0.511 0.000 1.176 160 G CA 0.758 45.314 45.100 -0.907 0.000 0.786 160 G HN 0.222 nan 8.290 nan 0.000 0.533 161 V N 1.231 121.101 119.914 -0.073 0.000 2.343 161 V HA -0.144 3.974 4.120 -0.004 0.000 0.247 161 V C 2.516 178.680 176.094 0.116 0.000 1.051 161 V CA 2.111 64.532 62.300 0.201 0.000 1.036 161 V CB -0.345 31.716 31.823 0.396 0.000 0.654 161 V HN 0.234 nan 8.190 nan 0.000 0.451 162 D N -0.235 120.210 120.400 0.076 0.000 2.144 162 D HA -0.105 4.532 4.640 -0.004 0.000 0.200 162 D C 2.317 178.668 176.300 0.085 0.000 0.978 162 D CA 1.647 55.729 54.000 0.137 0.000 0.833 162 D CB -0.148 40.718 40.800 0.110 0.000 0.961 162 D HN 0.411 nan 8.370 nan 0.000 0.470 163 T N 0.489 115.032 114.554 -0.018 0.000 2.701 163 T HA -0.103 4.245 4.350 -0.004 0.000 0.263 163 T C 2.016 176.693 174.700 -0.039 0.000 1.040 163 T CA 1.531 63.599 62.100 -0.053 0.000 1.147 163 T CB -0.318 68.479 68.868 -0.119 0.000 0.865 163 T HN 0.163 nan 8.240 nan 0.000 0.426 164 A N 1.497 124.297 122.820 -0.033 0.000 1.940 164 A HA 0.090 4.407 4.320 -0.004 0.000 0.219 164 A C 2.618 180.226 177.584 0.039 0.000 1.176 164 A CA 1.963 54.011 52.037 0.018 0.000 0.631 164 A CB -1.105 17.944 19.000 0.081 0.000 0.814 164 A HN 0.518 nan 8.150 nan 0.000 0.446 165 A N -0.553 122.281 122.820 0.024 0.000 1.855 165 A HA 0.159 4.477 4.320 -0.004 0.000 0.215 165 A C 2.456 179.902 177.584 -0.229 0.000 1.191 165 A CA 1.867 53.889 52.037 -0.024 0.000 0.613 165 A CB -1.451 17.597 19.000 0.081 0.000 0.829 165 A HN 0.762 nan 8.150 nan 0.000 0.442 166 G N -1.887 106.673 108.800 -0.400 0.000 2.422 166 G HA2 -0.275 3.682 3.960 -0.004 0.000 0.218 166 G HA3 -0.275 3.682 3.960 -0.004 0.000 0.218 166 G C 1.547 176.324 174.900 -0.204 0.000 1.146 166 G CA 1.304 46.100 45.100 -0.506 0.000 0.769 166 G HN 0.586 nan 8.290 nan 0.000 0.547 167 Y N 1.190 121.365 120.300 -0.208 0.000 2.200 167 Y HA -0.021 4.526 4.550 -0.004 0.000 0.290 167 Y C 2.567 178.351 175.900 -0.193 0.000 1.137 167 Y CA 1.188 59.183 58.100 -0.175 0.000 1.163 167 Y CB -0.145 38.232 38.460 -0.139 0.000 0.988 167 Y HN 0.182 nan 8.280 nan 0.000 0.518 168 I N 0.172 120.651 120.570 -0.152 0.000 2.163 168 I HA -0.359 3.809 4.170 -0.004 0.000 0.243 168 I C 2.407 178.359 176.117 -0.275 0.000 1.085 168 I CA 1.740 62.936 61.300 -0.173 0.000 1.347 168 I CB -0.443 37.560 38.000 0.006 0.000 1.044 168 I HN 0.159 nan 8.210 nan 0.000 0.408 169 K N 0.644 120.912 120.400 -0.220 0.000 2.009 169 K HA -0.214 4.104 4.320 -0.004 0.000 0.210 169 K C 1.800 178.254 176.600 -0.243 0.000 1.049 169 K CA 1.926 58.095 56.287 -0.195 0.000 0.929 169 K CB -0.261 32.126 32.500 -0.189 0.000 0.714 169 K HN 0.276 nan 8.250 nan 0.000 0.440 170 D N 0.632 120.864 120.400 -0.280 0.000 2.149 170 D HA -0.144 4.494 4.640 -0.004 0.000 0.198 170 D C 1.506 177.572 176.300 -0.391 0.000 0.990 170 D CA 1.170 55.002 54.000 -0.280 0.000 0.839 170 D CB 0.046 40.710 40.800 -0.227 0.000 0.948 170 D HN 0.117 nan 8.370 nan 0.000 0.460 171 K N -0.355 119.664 120.400 -0.635 0.000 2.393 171 K HA 0.162 4.480 4.320 -0.004 0.000 0.193 171 K C 1.098 177.333 176.600 -0.609 0.000 1.026 171 K CA 0.440 56.258 56.287 -0.781 0.000 1.064 171 K CB 0.547 32.097 32.500 -1.583 0.000 0.833 171 K HN 0.133 nan 8.250 nan 0.000 0.521 172 G N 2.354 110.899 108.800 -0.426 0.000 2.314 172 G HA2 -0.268 3.690 3.960 -0.004 0.000 0.292 172 G HA3 -0.268 3.690 3.960 -0.004 0.000 0.292 172 G C -0.529 174.299 174.900 -0.119 0.000 1.059 172 G CA -0.010 44.960 45.100 -0.217 0.000 0.982 172 G HN 0.125 nan 8.290 nan 0.000 0.505 173 Y N -0.300 119.926 120.300 -0.122 0.000 2.304 173 Y HA 0.331 4.879 4.550 -0.004 0.000 0.327 173 Y C 1.104 176.971 175.900 -0.055 0.000 1.209 173 Y CA -1.748 56.301 58.100 -0.086 0.000 1.299 173 Y CB 0.778 39.180 38.460 -0.098 0.000 1.249 173 Y HN 0.263 nan 8.280 nan 0.000 0.519 174 N N 3.998 122.788 118.700 0.151 0.000 3.229 174 N HA 0.277 5.015 4.740 -0.004 0.000 0.275 174 N C -1.705 173.846 175.510 0.068 0.000 1.225 174 N CA 0.173 53.267 53.050 0.073 0.000 1.119 174 N CB -0.357 38.161 38.487 0.051 0.000 1.392 174 N HN 0.581 nan 8.380 nan 0.000 0.520 175 L N 1.497 122.769 121.223 0.083 0.000 2.472 175 L HA 0.514 4.852 4.340 -0.004 0.000 0.260 175 L C -0.455 176.483 176.870 0.113 0.000 0.963 175 L CA -0.807 54.091 54.840 0.095 0.000 0.829 175 L CB 2.708 44.833 42.059 0.109 0.000 1.348 175 L HN 0.168 nan 8.230 nan 0.000 0.408 176 R N 1.940 122.529 120.500 0.149 0.000 2.740 176 R HA 0.685 5.022 4.340 -0.004 0.000 0.282 176 R C -1.102 175.401 176.300 0.339 0.000 0.969 176 R CA -0.782 55.467 56.100 0.248 0.000 0.918 176 R CB 2.513 32.925 30.300 0.188 0.000 1.175 176 R HN 0.442 nan 8.270 nan 0.000 0.464 177 I N 1.713 122.507 120.570 0.373 0.000 2.396 177 I HA 0.374 4.541 4.170 -0.004 0.000 0.292 177 I C -0.056 176.241 176.117 0.300 0.000 0.999 177 I CA -0.315 61.196 61.300 0.352 0.000 1.310 177 I CB 1.759 39.948 38.000 0.314 0.000 1.404 177 I HN 0.584 nan 8.210 nan 0.000 0.496 178 A N 7.852 130.809 122.820 0.229 0.000 2.311 178 A HA 0.704 5.022 4.320 -0.004 0.000 0.306 178 A C -0.663 176.987 177.584 0.110 0.000 1.189 178 A CA -0.556 51.566 52.037 0.141 0.000 0.791 178 A CB 0.632 19.742 19.000 0.184 0.000 1.172 178 A HN 0.655 nan 8.150 nan 0.000 0.481 179 L N 1.658 122.941 121.223 0.100 0.000 2.326 179 L HA 0.467 4.805 4.340 -0.004 0.000 0.278 179 L C 0.498 177.450 176.870 0.137 0.000 1.092 179 L CA -0.269 54.645 54.840 0.123 0.000 0.810 179 L CB 1.268 43.408 42.059 0.136 0.000 1.153 179 L HN 0.823 nan 8.230 nan 0.000 0.439 180 E N 4.778 125.089 120.200 0.185 0.000 2.114 180 E HA 0.372 4.719 4.350 -0.004 0.000 0.266 180 E C -2.491 174.312 176.600 0.337 0.000 0.896 180 E CA -1.970 54.588 56.400 0.264 0.000 0.750 180 E CB 1.626 31.501 29.700 0.293 0.000 1.121 180 E HN 0.276 nan 8.360 nan 0.000 0.413 181 P HA 0.217 nan 4.420 nan 0.000 0.278 181 P C -1.382 176.059 177.300 0.235 0.000 1.238 181 P CA -0.371 62.850 63.100 0.201 0.000 0.794 181 P CB 0.806 32.604 31.700 0.164 0.000 0.955 182 K N 3.160 123.606 120.400 0.077 0.000 2.571 182 K HA 0.303 4.620 4.320 -0.004 0.000 0.252 182 K C -2.422 174.119 176.600 -0.099 0.000 0.956 182 K CA -1.710 54.520 56.287 -0.095 0.000 0.822 182 K CB 2.018 34.413 32.500 -0.175 0.000 1.286 182 K HN 0.056 nan 8.250 nan 0.000 0.439 183 P HA -0.112 nan 4.420 nan 0.000 0.216 183 P C -0.579 176.645 177.300 -0.127 0.000 1.153 183 P CA 0.946 63.984 63.100 -0.105 0.000 0.844 183 P CB 0.037 31.698 31.700 -0.065 0.000 0.787 184 N N -1.737 116.893 118.700 -0.117 0.000 3.179 184 N HA 0.101 4.838 4.740 -0.004 0.000 0.250 184 N C -1.380 174.079 175.510 -0.084 0.000 1.507 184 N CA -0.559 52.422 53.050 -0.115 0.000 0.883 184 N CB 1.340 39.770 38.487 -0.094 0.000 1.435 184 N HN -0.094 nan 8.380 nan 0.000 0.532 185 E N -0.113 120.046 120.200 -0.069 0.000 7.199 185 E HA -0.093 4.255 4.350 -0.004 0.000 0.263 185 E C -2.117 174.497 176.600 0.023 0.000 1.009 185 E CA -0.128 56.259 56.400 -0.022 0.000 1.473 185 E CB 0.128 29.834 29.700 0.010 0.000 0.927 185 E HN 0.570 nan 8.360 nan 0.000 0.276 186 P HA -0.031 nan 4.420 nan 0.000 0.231 186 P C 0.157 177.400 177.300 -0.096 0.000 1.168 186 P CA 0.535 63.611 63.100 -0.041 0.000 0.779 186 P CB 0.307 31.996 31.700 -0.019 0.000 0.844 187 R N -0.005 120.402 120.500 -0.156 0.000 2.560 187 R HA 0.340 4.678 4.340 -0.004 0.000 0.270 187 R C 1.972 178.162 176.300 -0.183 0.000 1.074 187 R CA 0.126 56.108 56.100 -0.196 0.000 1.140 187 R CB -0.994 29.140 30.300 -0.276 0.000 1.073 187 R HN 0.015 nan 8.270 nan 0.000 0.527 188 G N 0.597 109.274 108.800 -0.205 0.000 2.422 188 G HA2 -0.134 3.823 3.960 -0.004 0.000 0.218 188 G HA3 -0.134 3.823 3.960 -0.004 0.000 0.218 188 G C -0.151 174.644 174.900 -0.175 0.000 1.146 188 G CA 0.719 45.709 45.100 -0.183 0.000 0.769 188 G HN 0.475 nan 8.290 nan 0.000 0.547 189 D N -0.238 120.029 120.400 -0.222 0.000 2.788 189 D HA 0.392 5.029 4.640 -0.004 0.000 0.247 189 D C -0.532 175.556 176.300 -0.353 0.000 1.236 189 D CA -0.331 53.532 54.000 -0.228 0.000 0.898 189 D CB 2.204 42.895 40.800 -0.181 0.000 1.401 189 D HN 0.037 nan 8.370 nan 0.000 0.549 190 I N 1.744 122.121 120.570 -0.321 0.000 2.428 190 I HA 0.280 4.447 4.170 -0.004 0.000 0.296 190 I C 0.172 176.072 176.117 -0.362 0.000 0.985 190 I CA -0.716 60.339 61.300 -0.409 0.000 1.260 190 I CB 0.763 38.578 38.000 -0.308 0.000 1.389 190 I HN 0.100 nan 8.210 nan 0.000 0.484 191 F N 5.005 124.853 119.950 -0.171 0.000 2.471 191 F HA 0.272 4.796 4.527 -0.004 0.000 0.353 191 F C 0.787 176.475 175.800 -0.185 0.000 1.113 191 F CA -0.657 57.246 58.000 -0.161 0.000 1.262 191 F CB 0.084 38.994 39.000 -0.151 0.000 1.146 191 F HN 0.273 nan 8.300 nan 0.000 0.578 192 L N 2.432 123.674 121.223 0.030 0.000 3.550 192 L HA -0.188 4.150 4.340 -0.004 0.000 0.523 192 L C -1.714 175.117 176.870 -0.065 0.000 1.312 192 L CA -0.386 54.451 54.840 -0.005 0.000 0.864 192 L CB -1.259 40.765 42.059 -0.059 0.000 1.592 192 L HN 0.483 nan 8.230 nan 0.000 0.859 193 P HA -0.093 nan 4.420 nan 0.000 0.221 193 P C 0.794 178.044 177.300 -0.083 0.000 1.150 193 P CA 1.922 64.901 63.100 -0.202 0.000 0.800 193 P CB 0.268 31.784 31.700 -0.307 0.000 0.787 194 T N -5.027 109.540 114.554 0.020 0.000 2.831 194 T HA 0.355 4.702 4.350 -0.004 0.000 0.287 194 T C 1.156 175.990 174.700 0.222 0.000 1.070 194 T CA -0.656 61.544 62.100 0.165 0.000 1.010 194 T CB 1.216 70.215 68.868 0.218 0.000 1.264 194 T HN -0.277 nan 8.240 nan 0.000 0.532 195 V N 1.326 121.358 119.914 0.196 0.000 2.287 195 V HA -0.042 4.076 4.120 -0.004 0.000 0.248 195 V C 2.940 179.128 176.094 0.157 0.000 1.053 195 V CA 2.717 65.114 62.300 0.162 0.000 1.027 195 V CB -1.539 30.360 31.823 0.128 0.000 0.646 195 V HN 1.092 nan 8.190 nan 0.000 0.447 196 G N -0.833 108.060 108.800 0.155 0.000 2.491 196 G HA2 -0.320 3.638 3.960 -0.004 0.000 0.218 196 G HA3 -0.320 3.638 3.960 -0.004 0.000 0.218 196 G C 1.276 176.198 174.900 0.038 0.000 1.180 196 G CA 1.485 46.626 45.100 0.070 0.000 0.774 196 G HN 0.644 nan 8.290 nan 0.000 0.562 197 H N 0.290 119.411 119.070 0.085 0.000 2.353 197 H HA 0.045 4.599 4.556 -0.004 0.000 0.300 197 H C 2.818 178.220 175.328 0.123 0.000 1.090 197 H CA 1.173 57.278 56.048 0.094 0.000 1.327 197 H CB -0.733 29.073 29.762 0.074 0.000 1.383 197 H HN 0.361 nan 8.280 nan 0.000 0.508 198 G N 0.761 109.706 108.800 0.242 0.000 2.459 198 G HA2 -0.244 3.714 3.960 -0.004 0.000 0.217 198 G HA3 -0.244 3.714 3.960 -0.004 0.000 0.217 198 G C 1.668 176.689 174.900 0.202 0.000 1.183 198 G CA 1.135 46.353 45.100 0.197 0.000 0.776 198 G HN 0.302 nan 8.290 nan 0.000 0.552 199 L N 0.781 122.087 121.223 0.139 0.000 2.042 199 L HA -0.102 4.235 4.340 -0.004 0.000 0.210 199 L C 3.438 180.367 176.870 0.098 0.000 1.076 199 L CA 1.143 56.042 54.840 0.098 0.000 0.749 199 L CB -0.475 41.633 42.059 0.082 0.000 0.893 199 L HN 0.320 nan 8.230 nan 0.000 0.432 200 A N -0.084 122.799 122.820 0.106 0.000 1.877 200 A HA -0.272 4.046 4.320 -0.004 0.000 0.216 200 A C 2.191 179.847 177.584 0.120 0.000 1.186 200 A CA 1.605 53.691 52.037 0.083 0.000 0.620 200 A CB -0.915 18.114 19.000 0.048 0.000 0.822 200 A HN 0.386 nan 8.150 nan 0.000 0.443 201 F N 0.898 120.870 119.950 0.036 0.000 2.091 201 F HA -0.234 4.291 4.527 -0.003 0.000 0.299 201 F C 1.932 177.749 175.800 0.029 0.000 1.103 201 F CA 1.962 59.986 58.000 0.041 0.000 1.228 201 F CB -0.398 38.642 39.000 0.067 0.000 0.984 201 F HN 0.196 nan 8.300 nan 0.000 0.477 202 I N 0.278 120.868 120.570 0.033 0.000 2.335 202 I HA -0.256 3.912 4.170 -0.004 0.000 0.251 202 I C 1.911 177.950 176.117 -0.130 0.000 1.129 202 I CA 1.194 62.446 61.300 -0.081 0.000 1.402 202 I CB -0.552 37.456 38.000 0.014 0.000 1.069 202 I HN 0.109 nan 8.210 nan 0.000 0.424 203 E N 0.505 120.655 120.200 -0.083 0.000 2.478 203 E HA -0.131 4.217 4.350 -0.004 0.000 0.198 203 E C 1.628 178.156 176.600 -0.121 0.000 1.046 203 E CA 0.625 56.977 56.400 -0.080 0.000 0.870 203 E CB -0.069 29.608 29.700 -0.038 0.000 0.818 203 E HN 0.541 nan 8.360 nan 0.000 0.527 204 Q N -0.420 119.263 119.800 -0.195 0.000 2.282 204 Q HA 0.219 4.556 4.340 -0.004 0.000 0.206 204 Q C 0.742 176.582 176.000 -0.266 0.000 0.878 204 Q CA -0.062 55.615 55.803 -0.210 0.000 0.944 204 Q CB 0.771 29.380 28.738 -0.214 0.000 1.100 204 Q HN 0.265 nan 8.270 nan 0.000 0.509 205 L N 0.990 122.031 121.223 -0.304 0.000 2.418 205 L HA 0.132 4.469 4.340 -0.004 0.000 0.265 205 L C 1.804 178.554 176.870 -0.199 0.000 1.143 205 L CA -0.080 54.600 54.840 -0.266 0.000 0.809 205 L CB 0.785 42.697 42.059 -0.244 0.000 1.124 205 L HN 0.120 nan 8.230 nan 0.000 0.456 206 E N 0.839 120.905 120.200 -0.223 0.000 2.072 206 E HA -0.137 4.211 4.350 -0.004 0.000 0.190 206 E C 0.572 176.883 176.600 -0.482 0.000 0.982 206 E CA 0.864 57.049 56.400 -0.359 0.000 0.803 206 E CB 0.295 29.713 29.700 -0.470 0.000 0.755 206 E HN 0.561 nan 8.360 nan 0.000 0.453 207 H N -0.793 118.256 119.070 -0.035 0.000 2.524 207 H HA 0.186 4.740 4.556 -0.004 0.000 0.297 207 H C 1.180 176.514 175.328 0.010 0.000 1.115 207 H CA 0.411 56.455 56.048 -0.007 0.000 1.027 207 H CB 0.584 30.351 29.762 0.009 0.000 1.591 207 H HN 0.259 nan 8.280 nan 0.000 0.543 208 G N 1.281 110.102 108.800 0.034 0.000 2.479 208 G HA2 -0.285 3.673 3.960 -0.004 0.000 0.220 208 G HA3 -0.285 3.673 3.960 -0.004 0.000 0.220 208 G C 1.504 176.450 174.900 0.076 0.000 1.115 208 G CA 0.902 46.017 45.100 0.025 0.000 0.757 208 G HN 0.497 nan 8.290 nan 0.000 0.560 209 D N 1.321 121.781 120.400 0.100 0.000 2.178 209 D HA -0.151 4.486 4.640 -0.004 0.000 0.201 209 D C 2.199 178.623 176.300 0.207 0.000 0.980 209 D CA 1.120 55.196 54.000 0.127 0.000 0.842 209 D CB -0.413 40.442 40.800 0.091 0.000 0.948 209 D HN 0.619 nan 8.370 nan 0.000 0.472 210 I N -1.945 118.756 120.570 0.219 0.000 3.927 210 I HA 0.277 4.445 4.170 -0.004 0.000 0.332 210 I C -0.651 175.696 176.117 0.384 0.000 1.485 210 I CA -0.634 60.839 61.300 0.288 0.000 1.131 210 I CB 0.775 38.882 38.000 0.178 0.000 1.092 210 I HN -0.316 nan 8.210 nan 0.000 0.410 211 V N 1.829 121.901 119.914 0.263 0.000 2.409 211 V HA 0.853 4.971 4.120 -0.004 0.000 0.291 211 V C 0.605 176.528 176.094 -0.284 0.000 1.020 211 V CA -0.206 62.156 62.300 0.103 0.000 0.848 211 V CB 0.805 32.689 31.823 0.103 0.000 0.990 211 V HN 0.413 nan 8.190 nan 0.000 0.430 212 G N 3.842 112.171 108.800 -0.784 0.000 3.257 212 G HA2 0.807 4.765 3.960 -0.004 0.000 0.205 212 G HA3 0.807 4.765 3.960 -0.004 0.000 0.205 212 G C -1.193 173.402 174.900 -0.509 0.000 1.234 212 G CA -0.690 43.593 45.100 -1.362 0.000 0.918 212 G HN 0.487 nan 8.290 nan 0.000 0.602 213 L N -0.557 120.459 121.223 -0.344 0.000 2.283 213 L HA 0.529 4.867 4.340 -0.004 0.000 0.259 213 L C -1.129 175.782 176.870 0.067 0.000 1.027 213 L CA -0.862 53.945 54.840 -0.056 0.000 0.828 213 L CB 2.438 44.495 42.059 -0.005 0.000 1.380 213 L HN 0.586 nan 8.230 nan 0.000 0.425 214 N N 1.231 119.998 118.700 0.111 0.000 2.726 214 N HA 0.334 5.071 4.740 -0.004 0.000 0.253 214 N C -2.788 172.809 175.510 0.144 0.000 1.530 214 N CA -1.267 51.877 53.050 0.157 0.000 0.772 214 N CB 1.174 39.756 38.487 0.159 0.000 1.220 214 N HN 0.101 nan 8.380 nan 0.000 0.508 215 P HA 0.137 nan 4.420 nan 0.000 0.271 215 P C -0.932 176.476 177.300 0.180 0.000 1.218 215 P CA 0.088 63.316 63.100 0.213 0.000 0.780 215 P CB 0.773 32.619 31.700 0.244 0.000 0.901 216 E N 0.735 120.965 120.200 0.050 0.000 2.246 216 E HA 0.226 4.574 4.350 -0.004 0.000 0.266 216 E C 0.348 176.615 176.600 -0.554 0.000 0.880 216 E CA -0.493 55.719 56.400 -0.313 0.000 0.762 216 E CB 0.925 30.189 29.700 -0.726 0.000 1.180 216 E HN 0.260 nan 8.360 nan 0.000 0.416 217 T N 2.905 116.836 114.554 -1.039 0.000 2.564 217 T HA -0.260 4.087 4.350 -0.004 0.000 0.264 217 T C 1.609 175.954 174.700 -0.592 0.000 1.100 217 T CA 1.908 63.190 62.100 -1.364 0.000 1.171 217 T CB -0.642 67.785 68.868 -0.736 0.000 0.863 217 T HN 0.752 nan 8.240 nan 0.000 0.430 218 G N 0.528 109.118 108.800 -0.350 0.000 2.442 218 G HA2 -0.264 3.693 3.960 -0.004 0.000 0.219 218 G HA3 -0.264 3.693 3.960 -0.004 0.000 0.219 218 G C 1.222 176.108 174.900 -0.024 0.000 1.141 218 G CA 1.135 46.136 45.100 -0.165 0.000 0.763 218 G HN 0.692 nan 8.290 nan 0.000 0.554 219 H N 0.217 119.204 119.070 -0.137 0.000 2.270 219 H HA -0.046 4.508 4.556 -0.004 0.000 0.299 219 H C 2.652 177.970 175.328 -0.017 0.000 1.077 219 H CA 0.989 57.000 56.048 -0.061 0.000 1.294 219 H CB 0.208 29.954 29.762 -0.026 0.000 1.371 219 H HN 0.253 nan 8.280 nan 0.000 0.491 220 E N 1.129 121.421 120.200 0.153 0.000 2.153 220 E HA -0.166 4.181 4.350 -0.004 0.000 0.194 220 E C 2.068 178.722 176.600 0.089 0.000 0.988 220 E CA 0.836 57.330 56.400 0.156 0.000 0.811 220 E CB -0.247 29.622 29.700 0.282 0.000 0.746 220 E HN 0.642 nan 8.360 nan 0.000 0.466 221 Q N -0.184 119.638 119.800 0.035 0.000 2.291 221 Q HA 0.008 4.345 4.340 -0.004 0.000 0.205 221 Q C 2.025 178.021 176.000 -0.008 0.000 0.970 221 Q CA 0.757 56.562 55.803 0.003 0.000 0.876 221 Q CB -0.171 28.546 28.738 -0.036 0.000 0.935 221 Q HN 0.303 nan 8.270 nan 0.000 0.455 222 M N -0.628 118.970 119.600 -0.002 0.000 2.476 222 M HA -0.037 4.441 4.480 -0.004 0.000 0.262 222 M C 1.640 177.937 176.300 -0.006 0.000 1.079 222 M CA 0.849 56.140 55.300 -0.014 0.000 1.104 222 M CB 0.256 32.846 32.600 -0.017 0.000 1.409 222 M HN 0.121 nan 8.290 nan 0.000 0.467 223 A N -0.430 122.396 122.820 0.010 0.000 2.348 223 A HA 0.499 4.816 4.320 -0.004 0.000 0.224 223 A C 1.476 179.068 177.584 0.013 0.000 1.227 223 A CA 0.410 52.454 52.037 0.012 0.000 0.885 223 A CB -0.410 18.606 19.000 0.026 0.000 0.933 223 A HN 0.549 nan 8.150 nan 0.000 0.506 224 G N -0.192 108.612 108.800 0.008 0.000 2.221 224 G HA2 -0.222 3.735 3.960 -0.004 0.000 0.265 224 G HA3 -0.222 3.735 3.960 -0.004 0.000 0.265 224 G C 0.063 174.964 174.900 0.001 0.000 1.041 224 G CA 0.559 45.658 45.100 -0.001 0.000 0.807 224 G HN 0.459 nan 8.290 nan 0.000 0.502 225 L N -0.364 120.873 121.223 0.023 0.000 2.421 225 L HA 0.381 4.718 4.340 -0.004 0.000 0.263 225 L C 0.835 177.719 176.870 0.023 0.000 1.122 225 L CA -1.037 53.819 54.840 0.028 0.000 0.804 225 L CB 0.760 42.860 42.059 0.069 0.000 1.150 225 L HN 0.154 nan 8.230 nan 0.000 0.457 226 N N 0.874 119.553 118.700 -0.036 0.000 2.401 226 N HA -0.016 4.721 4.740 -0.004 0.000 0.255 226 N C 0.517 176.074 175.510 0.079 0.000 1.110 226 N CA 0.022 53.021 53.050 -0.085 0.000 0.949 226 N CB 0.706 38.922 38.487 -0.451 0.000 1.110 226 N HN 0.510 nan 8.380 nan 0.000 0.490 227 F N 3.760 123.706 119.950 -0.007 0.000 2.134 227 F HA -0.142 4.383 4.527 -0.004 0.000 0.299 227 F C 1.962 177.801 175.800 0.065 0.000 1.097 227 F CA 1.492 59.514 58.000 0.036 0.000 1.264 227 F CB -0.293 38.734 39.000 0.045 0.000 1.001 227 F HN 0.440 nan 8.300 nan 0.000 0.479 228 T N -0.969 113.598 114.554 0.022 0.000 2.867 228 T HA -0.188 4.159 4.350 -0.004 0.000 0.268 228 T C 1.734 176.473 174.700 0.065 0.000 1.057 228 T CA 1.769 63.861 62.100 -0.014 0.000 1.136 228 T CB -0.665 68.272 68.868 0.114 0.000 0.874 228 T HN 0.517 nan 8.240 nan 0.000 0.466 229 H N 0.249 119.276 119.070 -0.071 0.000 2.357 229 H HA 0.025 4.578 4.556 -0.004 0.000 0.301 229 H C 2.747 178.033 175.328 -0.069 0.000 1.082 229 H CA 0.626 56.635 56.048 -0.064 0.000 1.342 229 H CB -0.247 29.478 29.762 -0.062 0.000 1.389 229 H HN 0.423 nan 8.280 nan 0.000 0.511 230 G N 1.876 110.704 108.800 0.047 0.000 2.433 230 G HA2 -0.247 3.711 3.960 -0.004 0.000 0.216 230 G HA3 -0.247 3.711 3.960 -0.004 0.000 0.216 230 G C 1.804 176.654 174.900 -0.084 0.000 1.186 230 G CA 1.230 46.325 45.100 -0.008 0.000 0.779 230 G HN 0.506 nan 8.290 nan 0.000 0.543 231 I N -0.658 119.748 120.570 -0.272 0.000 2.361 231 I HA 0.111 4.279 4.170 -0.004 0.000 0.251 231 I C 2.817 178.904 176.117 -0.051 0.000 1.133 231 I CA 1.470 62.609 61.300 -0.267 0.000 1.413 231 I CB -0.404 37.251 38.000 -0.575 0.000 1.073 231 I HN 0.150 nan 8.210 nan 0.000 0.424 232 A N 0.873 123.710 122.820 0.027 0.000 1.883 232 A HA -0.300 4.017 4.320 -0.004 0.000 0.217 232 A C 2.496 180.192 177.584 0.187 0.000 1.186 232 A CA 2.262 54.429 52.037 0.217 0.000 0.624 232 A CB -0.965 18.145 19.000 0.184 0.000 0.822 232 A HN 0.678 nan 8.150 nan 0.000 0.444 233 Q N -0.847 119.006 119.800 0.088 0.000 2.119 233 Q HA -0.080 4.258 4.340 -0.004 0.000 0.201 233 Q C 2.207 178.338 176.000 0.218 0.000 0.972 233 Q CA 1.357 57.242 55.803 0.137 0.000 0.847 233 Q CB -0.319 28.451 28.738 0.053 0.000 0.903 233 Q HN 0.630 nan 8.270 nan 0.000 0.433 234 A N 0.913 123.813 122.820 0.133 0.000 1.858 234 A HA -0.188 4.130 4.320 -0.004 0.000 0.216 234 A C 2.046 179.728 177.584 0.164 0.000 1.190 234 A CA 1.127 53.233 52.037 0.115 0.000 0.617 234 A CB -0.894 18.136 19.000 0.049 0.000 0.827 234 A HN 0.478 nan 8.150 nan 0.000 0.443 235 L N -2.243 119.098 121.223 0.197 0.000 1.990 235 L HA -0.248 4.089 4.340 -0.004 0.000 0.213 235 L C 2.538 179.572 176.870 0.272 0.000 1.072 235 L CA 2.162 57.159 54.840 0.261 0.000 0.755 235 L CB -0.438 41.824 42.059 0.338 0.000 0.889 235 L HN 0.790 nan 8.230 nan 0.000 0.432 236 W N 0.408 121.751 121.300 0.071 0.000 2.325 236 W HA -0.278 4.380 4.660 -0.003 0.000 0.299 236 W C 2.237 178.760 176.519 0.006 0.000 1.215 236 W CA 1.923 59.257 57.345 -0.018 0.000 1.244 236 W CB -0.112 29.290 29.460 -0.096 0.000 1.140 236 W HN 0.158 nan 8.180 nan 0.000 0.523 237 A N -0.303 122.542 122.820 0.041 0.000 2.169 237 A HA 0.045 4.363 4.320 -0.004 0.000 0.212 237 A C 0.817 178.380 177.584 -0.035 0.000 1.153 237 A CA 1.064 53.046 52.037 -0.092 0.000 0.756 237 A CB -0.441 18.591 19.000 0.054 0.000 0.813 237 A HN 0.423 nan 8.150 nan 0.000 0.471 238 E N -1.497 118.734 120.200 0.050 0.000 2.596 238 E HA -0.157 4.190 4.350 -0.004 0.000 0.272 238 E C -0.231 176.516 176.600 0.245 0.000 1.039 238 E CA 0.574 57.051 56.400 0.128 0.000 0.804 238 E CB -0.940 28.805 29.700 0.075 0.000 1.373 238 E HN 0.429 nan 8.360 nan 0.000 0.404 239 K N -0.023 120.488 120.400 0.184 0.000 2.447 239 K HA 0.165 4.483 4.320 -0.004 0.000 0.205 239 K C 0.226 176.882 176.600 0.092 0.000 1.059 239 K CA -0.307 56.011 56.287 0.052 0.000 1.065 239 K CB 0.470 32.926 32.500 -0.072 0.000 0.885 239 K HN 0.096 nan 8.250 nan 0.000 0.545 240 L N 2.247 123.627 121.223 0.262 0.000 2.404 240 L HA 0.183 4.521 4.340 -0.004 0.000 0.277 240 L C 0.255 177.439 176.870 0.524 0.000 1.184 240 L CA 0.174 55.166 54.840 0.253 0.000 1.013 240 L CB -0.389 41.752 42.059 0.136 0.000 1.318 240 L HN -0.098 nan 8.230 nan 0.000 0.435 241 F N 2.303 122.372 119.950 0.199 0.000 2.473 241 F HA 0.205 4.729 4.527 -0.005 0.000 0.294 241 F C 1.228 177.236 175.800 0.347 0.000 1.103 241 F CA 0.071 58.217 58.000 0.244 0.000 1.442 241 F CB -0.466 38.643 39.000 0.181 0.000 1.097 241 F HN 0.536 nan 8.300 nan 0.000 0.547 242 H N -1.675 117.599 119.070 0.340 0.000 2.948 242 H HA 0.499 5.052 4.556 -0.004 0.000 0.315 242 H C -1.529 173.809 175.328 0.016 0.000 1.360 242 H CA -0.784 55.391 56.048 0.211 0.000 1.125 242 H CB 2.075 31.917 29.762 0.134 0.000 1.844 242 H HN -0.053 nan 8.280 nan 0.000 0.529 243 I N 1.937 122.327 120.570 -0.299 0.000 2.692 243 I HA 0.182 4.350 4.170 -0.004 0.000 0.293 243 I C -1.566 174.479 176.117 -0.120 0.000 1.200 243 I CA -0.542 60.640 61.300 -0.198 0.000 1.036 243 I CB 2.040 39.798 38.000 -0.403 0.000 1.258 243 I HN 0.426 nan 8.210 nan 0.000 0.421 244 D N 7.811 128.197 120.400 -0.024 0.000 2.381 244 D HA 0.519 5.156 4.640 -0.004 0.000 0.235 244 D C -0.910 175.258 176.300 -0.219 0.000 1.068 244 D CA 0.100 54.064 54.000 -0.059 0.000 0.832 244 D CB 2.014 42.805 40.800 -0.014 0.000 1.101 244 D HN 0.313 nan 8.370 nan 0.000 0.515 245 L N 3.502 124.530 121.223 -0.326 0.000 2.296 245 L HA 0.518 4.855 4.340 -0.004 0.000 0.286 245 L C 0.159 176.999 176.870 -0.051 0.000 1.023 245 L CA -0.677 53.964 54.840 -0.332 0.000 0.812 245 L CB 0.959 42.565 42.059 -0.756 0.000 1.223 245 L HN 0.414 nan 8.230 nan 0.000 0.421 246 N N 1.760 120.506 118.700 0.077 0.000 3.441 246 N HA 0.576 5.313 4.740 -0.004 0.000 0.313 246 N C -1.003 174.580 175.510 0.123 0.000 1.526 246 N CA -0.583 52.542 53.050 0.124 0.000 0.871 246 N CB 1.222 39.716 38.487 0.013 0.000 1.779 246 N HN 0.462 nan 8.380 nan 0.000 0.529 247 G N -1.462 107.355 108.800 0.028 0.000 2.563 247 G HA2 0.576 4.533 3.960 -0.004 0.000 0.302 247 G HA3 0.576 4.533 3.960 -0.004 0.000 0.302 247 G C -1.729 173.135 174.900 -0.060 0.000 1.301 247 G CA -0.316 44.772 45.100 -0.020 0.000 0.965 247 G HN 0.657 nan 8.290 nan 0.000 0.480 248 Q N -0.156 119.598 119.800 -0.077 0.000 2.309 248 Q HA 0.483 4.821 4.340 -0.004 0.000 0.273 248 Q C -0.859 175.087 176.000 -0.090 0.000 1.040 248 Q CA -0.565 55.174 55.803 -0.107 0.000 0.834 248 Q CB 1.624 30.292 28.738 -0.116 0.000 1.345 248 Q HN 0.513 nan 8.270 nan 0.000 0.414 249 R N 2.563 123.001 120.500 -0.103 0.000 2.790 249 R HA 0.685 5.022 4.340 -0.004 0.000 0.274 249 R C -0.273 175.979 176.300 -0.079 0.000 1.334 249 R CA 0.045 56.100 56.100 -0.076 0.000 1.543 249 R CB 0.700 30.965 30.300 -0.060 0.000 1.154 249 R HN 0.924 nan 8.270 nan 0.000 0.601 250 G N 1.411 110.168 108.800 -0.071 0.000 2.603 250 G HA2 -0.195 3.762 3.960 -0.004 0.000 0.686 250 G HA3 -0.195 3.762 3.960 -0.004 0.000 0.686 250 G C -0.470 174.388 174.900 -0.070 0.000 1.286 250 G CA -1.140 43.925 45.100 -0.058 0.000 0.871 250 G HN 0.352 nan 8.290 nan 0.000 0.568 251 I N 1.965 122.508 120.570 -0.045 0.000 2.347 251 I HA 0.468 4.635 4.170 -0.004 0.000 0.294 251 I C 0.777 176.879 176.117 -0.026 0.000 1.090 251 I CA 0.274 61.553 61.300 -0.034 0.000 1.314 251 I CB 0.250 38.240 38.000 -0.017 0.000 1.423 251 I HN 0.858 nan 8.210 nan 0.000 0.503 252 K N 5.064 125.438 120.400 -0.043 0.000 2.756 252 K HA 0.269 4.587 4.320 -0.004 0.000 0.286 252 K C -0.778 175.811 176.600 -0.020 0.000 1.029 252 K CA -1.070 55.220 56.287 0.005 0.000 0.791 252 K CB 0.497 32.994 32.500 -0.005 0.000 1.481 252 K HN 0.230 nan 8.250 nan 0.000 0.360 253 Y N 0.333 120.635 120.300 0.003 0.000 2.554 253 Y HA 0.131 4.679 4.550 -0.004 0.000 0.353 253 Y C 0.165 176.059 175.900 -0.011 0.000 1.269 253 Y CA -0.264 57.838 58.100 0.003 0.000 1.494 253 Y CB -0.080 38.397 38.460 0.027 0.000 1.365 253 Y HN 0.577 nan 8.280 nan 0.000 0.664 254 D N 1.388 121.776 120.400 -0.021 0.000 2.349 254 D HA 0.010 4.648 4.640 -0.004 0.000 0.266 254 D C 0.375 176.557 176.300 -0.197 0.000 1.293 254 D CA 0.345 54.282 54.000 -0.104 0.000 0.926 254 D CB 0.733 41.512 40.800 -0.034 0.000 1.090 254 D HN 0.712 nan 8.370 nan 0.000 0.502 255 Q N 1.884 121.471 119.800 -0.355 0.000 2.096 255 Q HA -0.053 4.284 4.340 -0.004 0.000 0.197 255 Q C -0.018 175.890 176.000 -0.153 0.000 0.964 255 Q CA 0.402 56.035 55.803 -0.285 0.000 0.838 255 Q CB 0.287 28.838 28.738 -0.312 0.000 0.906 255 Q HN 0.521 nan 8.270 nan 0.000 0.444 256 D N 0.335 120.653 120.400 -0.137 0.000 2.716 256 D HA -0.141 4.496 4.640 -0.004 0.000 0.239 256 D C -0.755 175.531 176.300 -0.024 0.000 1.125 256 D CA 0.588 54.524 54.000 -0.106 0.000 0.681 256 D CB -1.251 39.426 40.800 -0.205 0.000 1.070 256 D HN 0.198 nan 8.370 nan 0.000 0.432 257 L N -0.964 120.258 121.223 -0.001 0.000 2.490 257 L HA 0.369 4.707 4.340 -0.004 0.000 0.245 257 L C 1.421 178.318 176.870 0.045 0.000 1.185 257 L CA -0.960 53.908 54.840 0.047 0.000 0.813 257 L CB 0.347 42.429 42.059 0.039 0.000 1.233 257 L HN -0.222 nan 8.230 nan 0.000 0.489 258 V N 0.697 120.547 119.914 -0.107 0.000 2.763 258 V HA -0.120 3.997 4.120 -0.004 0.000 0.306 258 V C 0.201 176.160 176.094 -0.226 0.000 1.059 258 V CA -0.007 62.059 62.300 -0.390 0.000 1.138 258 V CB 0.472 31.748 31.823 -0.911 0.000 0.940 258 V HN 0.369 nan 8.190 nan 0.000 0.489 259 F N 4.137 123.909 119.950 -0.296 0.000 2.602 259 F HA 0.445 4.970 4.527 -0.004 0.000 0.385 259 F C 1.221 176.969 175.800 -0.086 0.000 1.063 259 F CA 0.982 58.925 58.000 -0.095 0.000 1.233 259 F CB 0.144 39.203 39.000 0.099 0.000 1.067 259 F HN 0.775 nan 8.300 nan 0.000 0.564 260 G N 4.369 112.826 108.800 -0.571 0.000 2.213 260 G HA2 -0.304 3.654 3.960 -0.004 0.000 0.236 260 G HA3 -0.304 3.654 3.960 -0.004 0.000 0.236 260 G C 0.887 175.756 174.900 -0.051 0.000 0.991 260 G CA 0.269 45.126 45.100 -0.406 0.000 0.629 260 G HN 0.818 nan 8.290 nan 0.000 0.517 261 H N 0.568 119.531 119.070 -0.177 0.000 2.551 261 H HA 0.369 4.923 4.556 -0.004 0.000 0.271 261 H C 1.920 177.189 175.328 -0.098 0.000 0.984 261 H CA 0.110 56.091 56.048 -0.112 0.000 1.164 261 H CB 0.736 30.454 29.762 -0.074 0.000 1.437 261 H HN 0.494 nan 8.280 nan 0.000 0.550 262 G N 0.191 108.986 108.800 -0.007 0.000 3.271 262 G HA2 -0.066 3.891 3.960 -0.004 0.000 0.174 262 G HA3 -0.066 3.891 3.960 -0.004 0.000 0.174 262 G C -0.478 174.387 174.900 -0.060 0.000 1.385 262 G CA -0.344 44.731 45.100 -0.042 0.000 0.979 262 G HN 0.117 nan 8.290 nan 0.000 0.610 263 D N 0.622 120.987 120.400 -0.058 0.000 2.348 263 D HA 0.093 4.731 4.640 -0.004 0.000 0.259 263 D C 1.396 177.662 176.300 -0.057 0.000 1.296 263 D CA -0.437 53.537 54.000 -0.042 0.000 0.931 263 D CB 1.010 41.799 40.800 -0.018 0.000 1.067 263 D HN 0.064 nan 8.370 nan 0.000 0.503 264 L N 4.039 125.221 121.223 -0.067 0.000 2.027 264 L HA -0.132 4.205 4.340 -0.004 0.000 0.206 264 L C 2.070 178.921 176.870 -0.030 0.000 1.074 264 L CA 1.810 56.596 54.840 -0.089 0.000 0.745 264 L CB -0.795 41.204 42.059 -0.101 0.000 0.898 264 L HN 0.391 nan 8.230 nan 0.000 0.433 265 T N -1.509 113.055 114.554 0.017 0.000 2.684 265 T HA -0.215 4.132 4.350 -0.004 0.000 0.267 265 T C 2.074 176.950 174.700 0.293 0.000 1.036 265 T CA 1.671 63.847 62.100 0.127 0.000 1.148 265 T CB -0.515 68.427 68.868 0.123 0.000 0.863 265 T HN 0.458 nan 8.240 nan 0.000 0.436 266 S N 0.874 116.695 115.700 0.202 0.000 2.382 266 S HA -0.055 4.413 4.470 -0.004 0.000 0.228 266 S C 2.366 177.110 174.600 0.239 0.000 1.027 266 S CA 1.242 59.583 58.200 0.234 0.000 0.991 266 S CB -0.524 62.761 63.200 0.141 0.000 0.823 266 S HN 0.521 nan 8.310 nan 0.000 0.469 267 A N 0.732 123.616 122.820 0.106 0.000 1.902 267 A HA -0.012 4.305 4.320 -0.004 0.000 0.217 267 A C 1.957 179.596 177.584 0.091 0.000 1.181 267 A CA 1.633 53.668 52.037 -0.003 0.000 0.623 267 A CB -1.140 17.551 19.000 -0.515 0.000 0.818 267 A HN 0.683 nan 8.150 nan 0.000 0.443 268 F N -0.224 119.665 119.950 -0.102 0.000 2.095 268 F HA -0.177 4.347 4.527 -0.004 0.000 0.298 268 F C 1.778 177.466 175.800 -0.187 0.000 1.104 268 F CA 1.719 59.596 58.000 -0.206 0.000 1.232 268 F CB -0.440 38.346 39.000 -0.357 0.000 0.987 268 F HN 0.200 nan 8.300 nan 0.000 0.475 269 F N 0.111 120.017 119.950 -0.074 0.000 2.325 269 F HA -0.091 4.433 4.527 -0.004 0.000 0.299 269 F C 2.456 178.206 175.800 -0.084 0.000 1.090 269 F CA 1.507 59.425 58.000 -0.137 0.000 1.392 269 F CB -1.235 37.768 39.000 0.005 0.000 1.053 269 F HN -0.112 nan 8.300 nan 0.000 0.521 270 T N -0.415 114.243 114.554 0.174 0.000 2.737 270 T HA -0.120 4.228 4.350 -0.004 0.000 0.265 270 T C 2.295 177.019 174.700 0.041 0.000 1.038 270 T CA 1.455 63.653 62.100 0.163 0.000 1.144 270 T CB -0.550 68.558 68.868 0.400 0.000 0.866 270 T HN 0.002 nan 8.240 nan 0.000 0.434 271 V N 2.005 121.910 119.914 -0.015 0.000 2.295 271 V HA -0.211 3.906 4.120 -0.004 0.000 0.246 271 V C 2.386 178.357 176.094 -0.205 0.000 1.049 271 V CA 2.179 64.358 62.300 -0.201 0.000 1.024 271 V CB -0.767 30.863 31.823 -0.322 0.000 0.648 271 V HN 0.525 nan 8.190 nan 0.000 0.447 272 D N -0.033 120.188 120.400 -0.298 0.000 2.116 272 D HA -0.238 4.399 4.640 -0.004 0.000 0.193 272 D C 2.114 178.321 176.300 -0.154 0.000 0.998 272 D CA 1.818 55.666 54.000 -0.253 0.000 0.836 272 D CB -0.195 40.398 40.800 -0.346 0.000 0.951 272 D HN 0.383 nan 8.370 nan 0.000 0.449 273 L N -0.356 120.783 121.223 -0.139 0.000 2.056 273 L HA -0.093 4.244 4.340 -0.004 0.000 0.207 273 L C 2.319 179.084 176.870 -0.176 0.000 1.078 273 L CA 0.880 55.584 54.840 -0.226 0.000 0.749 273 L CB -0.142 41.784 42.059 -0.222 0.000 0.901 273 L HN 0.203 nan 8.230 nan 0.000 0.433 274 L N -0.718 120.463 121.223 -0.071 0.000 2.005 274 L HA -0.166 4.172 4.340 -0.004 0.000 0.207 274 L C 2.712 179.613 176.870 0.051 0.000 1.072 274 L CA 0.953 55.816 54.840 0.038 0.000 0.744 274 L CB -0.654 41.489 42.059 0.140 0.000 0.895 274 L HN 0.218 nan 8.230 nan 0.000 0.433 275 E N 0.279 120.496 120.200 0.028 0.000 2.016 275 E HA -0.108 4.239 4.350 -0.004 0.000 0.190 275 E C 1.958 178.545 176.600 -0.021 0.000 0.985 275 E CA 1.129 57.544 56.400 0.025 0.000 0.802 275 E CB -0.392 29.325 29.700 0.029 0.000 0.762 275 E HN 0.448 nan 8.360 nan 0.000 0.448 276 N N -0.088 118.576 118.700 -0.061 0.000 2.409 276 N HA 0.059 4.796 4.740 -0.004 0.000 0.174 276 N C 1.222 176.675 175.510 -0.094 0.000 1.037 276 N CA 0.962 53.973 53.050 -0.065 0.000 0.898 276 N CB 0.568 39.014 38.487 -0.069 0.000 1.010 276 N HN 0.210 nan 8.380 nan 0.000 0.445 277 G N 0.850 109.535 108.800 -0.191 0.000 2.525 277 G HA2 -0.268 3.689 3.960 -0.004 0.000 0.248 277 G HA3 -0.268 3.689 3.960 -0.004 0.000 0.248 277 G C -0.839 173.794 174.900 -0.445 0.000 1.238 277 G CA -0.394 44.493 45.100 -0.356 0.000 0.926 277 G HN 0.132 nan 8.290 nan 0.000 0.574 278 F N 1.823 121.803 119.950 0.050 0.000 2.404 278 F HA 0.542 5.066 4.527 -0.004 0.000 0.339 278 F C -0.672 175.166 175.800 0.064 0.000 1.105 278 F CA -1.519 56.511 58.000 0.049 0.000 1.087 278 F CB 1.572 40.604 39.000 0.054 0.000 1.143 278 F HN 0.163 nan 8.300 nan 0.000 0.491 279 P HA -0.165 nan 4.420 nan 0.000 0.217 279 P C 0.760 178.241 177.300 0.300 0.000 1.148 279 P CA 1.441 64.678 63.100 0.229 0.000 0.828 279 P CB 0.254 32.034 31.700 0.133 0.000 0.783 280 N N -1.210 117.648 118.700 0.263 0.000 2.353 280 N HA 0.146 4.883 4.740 -0.004 0.000 0.185 280 N C 0.871 176.482 175.510 0.167 0.000 1.098 280 N CA 1.002 54.186 53.050 0.223 0.000 0.872 280 N CB 0.430 39.023 38.487 0.176 0.000 0.970 280 N HN 0.139 nan 8.380 nan 0.000 0.467 281 G N -0.547 108.374 108.800 0.201 0.000 2.692 281 G HA2 0.266 4.224 3.960 -0.004 0.000 0.686 281 G HA3 0.266 4.224 3.960 -0.004 0.000 0.686 281 G C -0.160 174.858 174.900 0.198 0.000 1.243 281 G CA -0.529 44.677 45.100 0.177 0.000 0.782 281 G HN 0.587 nan 8.290 nan 0.000 0.625 282 G N 0.910 109.838 108.800 0.213 0.000 2.368 282 G HA2 0.770 4.727 3.960 -0.004 0.000 0.269 282 G HA3 0.770 4.727 3.960 -0.004 0.000 0.269 282 G C -2.723 172.329 174.900 0.253 0.000 1.291 282 G CA 0.481 45.702 45.100 0.202 0.000 0.903 282 G HN 1.390 nan 8.290 nan 0.000 0.483 283 P HA 0.449 nan 4.420 nan 0.000 0.270 283 P C -0.908 176.558 177.300 0.276 0.000 1.223 283 P CA 0.191 63.442 63.100 0.252 0.000 0.785 283 P CB 0.770 32.612 31.700 0.237 0.000 0.923 284 K N 0.296 120.796 120.400 0.166 0.000 2.464 284 K HA 0.289 4.606 4.320 -0.004 0.000 0.253 284 K C -1.338 175.333 176.600 0.118 0.000 0.933 284 K CA -0.736 55.613 56.287 0.103 0.000 0.801 284 K CB 1.968 34.495 32.500 0.045 0.000 1.271 284 K HN 0.396 nan 8.250 nan 0.000 0.430 285 Y N 1.281 121.578 120.300 -0.006 0.000 2.383 285 Y HA 0.162 4.709 4.550 -0.004 0.000 0.344 285 Y C 0.452 176.326 175.900 -0.044 0.000 0.986 285 Y CA 0.389 58.479 58.100 -0.016 0.000 1.175 285 Y CB 1.518 39.958 38.460 -0.034 0.000 1.152 285 Y HN 0.597 nan 8.280 nan 0.000 0.511 286 T N 4.691 118.862 114.554 -0.639 0.000 3.092 286 T HA 0.281 4.628 4.350 -0.004 0.000 0.258 286 T C 0.685 174.975 174.700 -0.683 0.000 1.031 286 T CA 0.418 62.211 62.100 -0.512 0.000 0.925 286 T CB -0.581 68.143 68.868 -0.240 0.000 1.036 286 T HN 0.914 nan 8.240 nan 0.000 0.544 287 G N 2.464 110.454 108.800 -1.350 0.000 2.535 287 G HA2 0.483 4.441 3.960 -0.004 0.000 0.282 287 G HA3 0.483 4.441 3.960 -0.004 0.000 0.282 287 G C -2.616 171.676 174.900 -1.014 0.000 1.350 287 G CA -1.080 43.445 45.100 -0.959 0.000 1.039 287 G HN 0.127 nan 8.290 nan 0.000 0.509 288 P HA 0.295 nan 4.420 nan 0.000 0.274 288 P C -0.783 176.234 177.300 -0.472 0.000 1.231 288 P CA -0.456 62.063 63.100 -0.968 0.000 0.790 288 P CB 0.857 32.288 31.700 -0.447 0.000 0.951 289 R N 1.198 121.437 120.500 -0.435 0.000 2.369 289 R HA 0.234 4.571 4.340 -0.004 0.000 0.310 289 R C 0.282 176.184 176.300 -0.663 0.000 1.141 289 R CA -0.171 55.632 56.100 -0.495 0.000 1.116 289 R CB -0.880 29.109 30.300 -0.519 0.000 1.135 289 R HN 0.520 nan 8.270 nan 0.000 0.529 290 H N 3.340 121.979 119.070 -0.718 0.000 2.562 290 H HA 0.179 4.733 4.556 -0.004 0.000 0.314 290 H C -0.766 174.088 175.328 -0.790 0.000 1.079 290 H CA -0.496 55.190 56.048 -0.604 0.000 1.349 290 H CB 0.583 30.207 29.762 -0.231 0.000 1.432 290 H HN 0.263 nan 8.280 nan 0.000 0.479 291 F N 3.671 123.136 119.950 -0.808 0.000 2.371 291 F HA 0.087 4.612 4.527 -0.004 0.000 0.363 291 F C 0.541 175.960 175.800 -0.636 0.000 1.122 291 F CA -0.701 56.873 58.000 -0.710 0.000 1.129 291 F CB 0.852 39.344 39.000 -0.846 0.000 1.173 291 F HN 0.516 nan 8.300 nan 0.000 0.489 292 D N 4.635 124.895 120.400 -0.233 0.000 2.485 292 D HA 0.167 4.805 4.640 -0.004 0.000 0.256 292 D C -0.993 175.338 176.300 0.053 0.000 1.141 292 D CA -0.150 53.781 54.000 -0.116 0.000 0.942 292 D CB -0.015 40.777 40.800 -0.013 0.000 1.003 292 D HN 0.349 nan 8.370 nan 0.000 0.507 293 Y N -0.264 119.954 120.300 -0.136 0.000 2.790 293 Y HA 0.720 5.267 4.550 -0.004 0.000 0.323 293 Y C -1.337 174.485 175.900 -0.130 0.000 1.230 293 Y CA -1.415 56.613 58.100 -0.120 0.000 1.121 293 Y CB 1.130 39.538 38.460 -0.087 0.000 1.328 293 Y HN -0.141 nan 8.280 nan 0.000 0.514 294 K N 1.655 121.689 120.400 -0.611 0.000 2.507 294 K HA 0.434 4.751 4.320 -0.004 0.000 0.251 294 K C -3.102 173.284 176.600 -0.356 0.000 0.943 294 K CA -2.007 53.892 56.287 -0.646 0.000 0.794 294 K CB 2.323 34.324 32.500 -0.832 0.000 1.188 294 K HN 0.384 nan 8.250 nan 0.000 0.428 295 P HA 0.062 nan 4.420 nan 0.000 0.271 295 P C -0.797 176.618 177.300 0.191 0.000 1.226 295 P CA -0.228 62.883 63.100 0.018 0.000 0.765 295 P CB 0.767 32.417 31.700 -0.083 0.000 0.835 296 S N 3.127 118.931 115.700 0.172 0.000 2.573 296 S HA -0.095 4.372 4.470 -0.004 0.000 0.297 296 S C 1.670 176.373 174.600 0.173 0.000 1.280 296 S CA -0.185 58.144 58.200 0.215 0.000 1.061 296 S CB 0.172 63.453 63.200 0.136 0.000 0.812 296 S HN 0.537 nan 8.310 nan 0.000 0.500 297 R N 1.729 122.353 120.500 0.206 0.000 2.241 297 R HA -0.120 4.217 4.340 -0.004 0.000 0.224 297 R C 1.676 177.950 176.300 -0.044 0.000 1.101 297 R CA 1.740 57.824 56.100 -0.028 0.000 0.995 297 R CB -1.195 29.043 30.300 -0.102 0.000 0.870 297 R HN 0.754 nan 8.270 nan 0.000 0.463 298 T N -1.997 112.559 114.554 0.004 0.000 2.904 298 T HA -0.053 4.294 4.350 -0.004 0.000 0.267 298 T C 0.231 174.917 174.700 -0.023 0.000 1.059 298 T CA 0.682 62.779 62.100 -0.005 0.000 1.137 298 T CB -0.189 68.690 68.868 0.018 0.000 0.879 298 T HN 0.160 nan 8.240 nan 0.000 0.467 299 D N 1.319 121.700 120.400 -0.032 0.000 2.264 299 D HA 0.590 5.227 4.640 -0.004 0.000 0.249 299 D C 0.695 176.930 176.300 -0.108 0.000 1.070 299 D CA -0.061 53.909 54.000 -0.049 0.000 0.912 299 D CB 1.094 41.874 40.800 -0.032 0.000 1.193 299 D HN 0.389 nan 8.370 nan 0.000 0.427 300 G N -0.244 108.506 108.800 -0.083 0.000 2.532 300 G HA2 0.083 4.040 3.960 -0.004 0.000 0.291 300 G HA3 0.083 4.040 3.960 -0.004 0.000 0.291 300 G C 0.236 175.045 174.900 -0.152 0.000 1.349 300 G CA -0.260 44.785 45.100 -0.092 0.000 1.038 300 G HN 0.485 nan 8.290 nan 0.000 0.518 301 Y N -0.427 119.847 120.300 -0.042 0.000 2.315 301 Y HA -0.118 4.429 4.550 -0.004 0.000 0.288 301 Y C 2.639 178.518 175.900 -0.035 0.000 1.154 301 Y CA 1.819 59.871 58.100 -0.079 0.000 1.229 301 Y CB 0.126 38.612 38.460 0.044 0.000 0.980 301 Y HN 0.368 nan 8.280 nan 0.000 0.540 302 D N -1.085 119.428 120.400 0.189 0.000 2.097 302 D HA -0.139 4.499 4.640 -0.004 0.000 0.195 302 D C 2.429 178.788 176.300 0.098 0.000 0.989 302 D CA 1.485 55.601 54.000 0.192 0.000 0.827 302 D CB -0.812 40.072 40.800 0.140 0.000 0.966 302 D HN 0.382 nan 8.370 nan 0.000 0.456 303 G N 0.593 109.400 108.800 0.013 0.000 2.418 303 G HA2 -0.216 3.742 3.960 -0.004 0.000 0.217 303 G HA3 -0.216 3.742 3.960 -0.004 0.000 0.217 303 G C 1.853 176.700 174.900 -0.089 0.000 1.158 303 G CA 0.985 46.073 45.100 -0.020 0.000 0.771 303 G HN 0.229 nan 8.290 nan 0.000 0.545 304 V N 0.087 119.844 119.914 -0.262 0.000 2.231 304 V HA -0.246 3.871 4.120 -0.004 0.000 0.248 304 V C 2.504 178.365 176.094 -0.387 0.000 1.054 304 V CA 2.209 64.228 62.300 -0.468 0.000 1.015 304 V CB -0.862 30.430 31.823 -0.885 0.000 0.638 304 V HN 0.665 nan 8.190 nan 0.000 0.444 305 W N -0.102 121.243 121.300 0.074 0.000 2.402 305 W HA -0.089 4.568 4.660 -0.004 0.000 0.286 305 W C 2.290 178.814 176.519 0.009 0.000 1.221 305 W CA 0.635 58.001 57.345 0.033 0.000 1.257 305 W CB -0.541 28.946 29.460 0.045 0.000 1.120 305 W HN 0.234 nan 8.180 nan 0.000 0.551 306 D N 0.209 120.705 120.400 0.160 0.000 2.117 306 D HA -0.190 4.447 4.640 -0.004 0.000 0.197 306 D C 2.353 178.679 176.300 0.043 0.000 0.987 306 D CA 2.127 56.184 54.000 0.094 0.000 0.829 306 D CB -0.836 40.009 40.800 0.075 0.000 0.961 306 D HN 0.160 nan 8.370 nan 0.000 0.460 307 S N 0.893 116.616 115.700 0.039 0.000 2.359 307 S HA -0.150 4.317 4.470 -0.004 0.000 0.224 307 S C 2.227 176.776 174.600 -0.084 0.000 1.035 307 S CA 1.659 59.874 58.200 0.025 0.000 1.018 307 S CB -0.427 62.888 63.200 0.192 0.000 0.876 307 S HN 0.207 nan 8.310 nan 0.000 0.448 308 A N 1.943 124.764 122.820 0.002 0.000 1.902 308 A HA -0.054 4.263 4.320 -0.004 0.000 0.217 308 A C 2.307 179.819 177.584 -0.121 0.000 1.181 308 A CA 1.653 53.630 52.037 -0.101 0.000 0.623 308 A CB -0.683 18.214 19.000 -0.172 0.000 0.818 308 A HN 0.619 nan 8.150 nan 0.000 0.443 309 K N -0.519 119.850 120.400 -0.052 0.000 2.026 309 K HA -0.093 4.225 4.320 -0.004 0.000 0.208 309 K C 2.368 178.905 176.600 -0.104 0.000 1.048 309 K CA 1.113 57.378 56.287 -0.037 0.000 0.929 309 K CB -0.354 32.157 32.500 0.020 0.000 0.713 309 K HN 0.438 nan 8.250 nan 0.000 0.439 310 A N 2.185 124.928 122.820 -0.128 0.000 1.917 310 A HA -0.246 4.072 4.320 -0.004 0.000 0.219 310 A C 1.821 179.218 177.584 -0.312 0.000 1.182 310 A CA 1.827 53.766 52.037 -0.163 0.000 0.633 310 A CB -0.665 18.251 19.000 -0.140 0.000 0.819 310 A HN 0.336 nan 8.150 nan 0.000 0.448 311 N N -0.464 117.912 118.700 -0.541 0.000 2.069 311 N HA -0.170 4.567 4.740 -0.004 0.000 0.191 311 N C 1.904 176.890 175.510 -0.873 0.000 1.031 311 N CA 1.939 54.428 53.050 -0.936 0.000 0.852 311 N CB -0.349 37.132 38.487 -1.675 0.000 1.018 311 N HN 0.559 nan 8.380 nan 0.000 0.423 312 M N 0.766 119.930 119.600 -0.726 0.000 2.067 312 M HA -0.102 4.375 4.480 -0.004 0.000 0.260 312 M C 2.355 178.550 176.300 -0.174 0.000 1.069 312 M CA 1.279 56.212 55.300 -0.611 0.000 1.117 312 M CB -0.305 32.098 32.600 -0.329 0.000 1.334 312 M HN 0.048 nan 8.290 nan 0.000 0.407 313 S N 0.501 116.155 115.700 -0.076 0.000 2.353 313 S HA -0.139 4.328 4.470 -0.004 0.000 0.222 313 S C 1.924 176.562 174.600 0.063 0.000 1.035 313 S CA 1.260 59.476 58.200 0.027 0.000 1.025 313 S CB -0.325 62.885 63.200 0.016 0.000 0.902 313 S HN 0.345 nan 8.310 nan 0.000 0.440 314 M N 0.456 120.069 119.600 0.022 0.000 2.088 314 M HA -0.153 4.325 4.480 -0.004 0.000 0.256 314 M C 2.061 178.470 176.300 0.182 0.000 1.071 314 M CA 1.692 57.027 55.300 0.058 0.000 1.097 314 M CB -1.407 31.192 32.600 -0.003 0.000 1.315 314 M HN 0.382 nan 8.290 nan 0.000 0.406 315 Y N 0.735 121.146 120.300 0.184 0.000 2.165 315 Y HA -0.215 4.332 4.550 -0.004 0.000 0.286 315 Y C 2.245 178.318 175.900 0.288 0.000 1.155 315 Y CA 1.742 60.052 58.100 0.350 0.000 1.164 315 Y CB -0.374 38.312 38.460 0.376 0.000 0.978 315 Y HN 0.145 nan 8.280 nan 0.000 0.513 316 L N -1.040 120.454 121.223 0.452 0.000 2.109 316 L HA -0.215 4.123 4.340 -0.004 0.000 0.207 316 L C 2.364 179.359 176.870 0.208 0.000 1.086 316 L CA 0.864 55.918 54.840 0.357 0.000 0.760 316 L CB -0.589 41.667 42.059 0.328 0.000 0.910 316 L HN 0.254 nan 8.230 nan 0.000 0.437 317 L N -0.457 120.858 121.223 0.154 0.000 1.994 317 L HA -0.251 4.087 4.340 -0.004 0.000 0.208 317 L C 2.559 179.490 176.870 0.103 0.000 1.071 317 L CA 1.353 56.255 54.840 0.103 0.000 0.745 317 L CB -0.568 41.532 42.059 0.068 0.000 0.892 317 L HN 0.255 nan 8.230 nan 0.000 0.431 318 L N -0.058 121.223 121.223 0.097 0.000 2.012 318 L HA -0.271 4.066 4.340 -0.004 0.000 0.210 318 L C 2.762 179.686 176.870 0.091 0.000 1.073 318 L CA 1.517 56.425 54.840 0.113 0.000 0.748 318 L CB -0.545 41.543 42.059 0.048 0.000 0.891 318 L HN 0.287 nan 8.230 nan 0.000 0.431 319 K N 0.368 120.789 120.400 0.035 0.000 2.032 319 K HA -0.281 4.037 4.320 -0.004 0.000 0.209 319 K C 2.076 178.725 176.600 0.082 0.000 1.048 319 K CA 1.980 58.288 56.287 0.034 0.000 0.927 319 K CB -0.080 32.498 32.500 0.129 0.000 0.712 319 K HN 0.310 nan 8.250 nan 0.000 0.441 320 E N 0.401 120.670 120.200 0.114 0.000 2.031 320 E HA -0.242 4.106 4.350 -0.004 0.000 0.193 320 E C 2.107 178.791 176.600 0.141 0.000 0.994 320 E CA 1.342 57.811 56.400 0.116 0.000 0.800 320 E CB 0.039 29.805 29.700 0.111 0.000 0.752 320 E HN 0.264 nan 8.360 nan 0.000 0.447 321 R N 0.016 120.621 120.500 0.176 0.000 2.091 321 R HA -0.110 4.227 4.340 -0.004 0.000 0.238 321 R C 2.410 178.938 176.300 0.381 0.000 1.136 321 R CA 1.410 57.664 56.100 0.257 0.000 0.959 321 R CB -0.353 30.069 30.300 0.202 0.000 0.856 321 R HN 0.231 nan 8.270 nan 0.000 0.437 322 A N 0.576 123.583 122.820 0.312 0.000 2.015 322 A HA -0.073 4.244 4.320 -0.004 0.000 0.219 322 A C 2.056 179.696 177.584 0.093 0.000 1.163 322 A CA 1.039 53.130 52.037 0.090 0.000 0.646 322 A CB -0.332 18.480 19.000 -0.313 0.000 0.806 322 A HN 0.178 nan 8.150 nan 0.000 0.448 323 L N -1.120 120.148 121.223 0.074 0.000 2.095 323 L HA -0.061 4.277 4.340 -0.004 0.000 0.204 323 L C 3.060 179.953 176.870 0.038 0.000 1.080 323 L CA 0.850 55.713 54.840 0.038 0.000 0.759 323 L CB -0.540 41.544 42.059 0.043 0.000 0.914 323 L HN 0.382 nan 8.230 nan 0.000 0.439 324 A N 0.325 123.198 122.820 0.088 0.000 1.877 324 A HA -0.277 4.040 4.320 -0.004 0.000 0.216 324 A C 2.192 179.699 177.584 -0.128 0.000 1.186 324 A CA 1.687 53.774 52.037 0.084 0.000 0.620 324 A CB -0.880 18.258 19.000 0.230 0.000 0.822 324 A HN 0.404 nan 8.150 nan 0.000 0.443 325 F N 0.881 120.570 119.950 -0.435 0.000 2.065 325 F HA -0.212 4.312 4.527 -0.004 0.000 0.298 325 F C 2.236 177.852 175.800 -0.306 0.000 1.112 325 F CA 2.130 59.707 58.000 -0.705 0.000 1.212 325 F CB -0.272 38.631 39.000 -0.162 0.000 0.975 325 F HN 0.064 nan 8.300 nan 0.000 0.476 326 R N 0.715 120.945 120.500 -0.449 0.000 2.148 326 R HA 0.092 4.429 4.340 -0.004 0.000 0.223 326 R C 2.299 178.468 176.300 -0.218 0.000 1.088 326 R CA 1.063 56.898 56.100 -0.442 0.000 0.985 326 R CB -1.722 28.416 30.300 -0.270 0.000 0.880 326 R HN 0.449 nan 8.270 nan 0.000 0.451 327 A N 1.032 123.771 122.820 -0.135 0.000 2.067 327 A HA -0.070 4.247 4.320 -0.004 0.000 0.217 327 A C 0.595 178.159 177.584 -0.034 0.000 1.156 327 A CA 0.156 52.159 52.037 -0.057 0.000 0.683 327 A CB -0.229 18.761 19.000 -0.017 0.000 0.808 327 A HN 0.117 nan 8.150 nan 0.000 0.455 328 D N 0.329 120.700 120.400 -0.049 0.000 2.401 328 D HA 0.116 4.753 4.640 -0.004 0.000 0.254 328 D C -1.365 174.956 176.300 0.037 0.000 1.192 328 D CA -1.970 52.053 54.000 0.038 0.000 0.885 328 D CB 1.203 42.079 40.800 0.127 0.000 1.147 328 D HN 0.112 nan 8.370 nan 0.000 0.478 329 P HA -0.116 nan 4.420 nan 0.000 0.221 329 P C 1.066 178.410 177.300 0.074 0.000 1.150 329 P CA 0.637 63.769 63.100 0.052 0.000 0.800 329 P CB 0.555 32.280 31.700 0.041 0.000 0.787 330 E N 0.042 120.300 120.200 0.097 0.000 2.051 330 E HA -0.087 4.261 4.350 -0.004 0.000 0.192 330 E C 2.125 178.800 176.600 0.126 0.000 0.991 330 E CA 0.951 57.417 56.400 0.110 0.000 0.799 330 E CB -0.623 29.154 29.700 0.128 0.000 0.748 330 E HN 0.062 nan 8.360 nan 0.000 0.449 331 V N 1.406 121.401 119.914 0.133 0.000 2.295 331 V HA -0.274 3.844 4.120 -0.004 0.000 0.246 331 V C 2.452 178.588 176.094 0.071 0.000 1.049 331 V CA 1.779 64.144 62.300 0.109 0.000 1.024 331 V CB -0.488 31.336 31.823 0.002 0.000 0.648 331 V HN 0.271 nan 8.190 nan 0.000 0.447 332 Q N -0.498 119.344 119.800 0.071 0.000 2.084 332 Q HA -0.251 4.086 4.340 -0.004 0.000 0.202 332 Q C 2.405 178.534 176.000 0.216 0.000 0.978 332 Q CA 1.810 57.708 55.803 0.158 0.000 0.844 332 Q CB -0.188 28.615 28.738 0.108 0.000 0.898 332 Q HN 0.703 nan 8.270 nan 0.000 0.426 333 E N 0.407 120.694 120.200 0.144 0.000 2.072 333 E HA -0.172 4.176 4.350 -0.004 0.000 0.191 333 E C 1.932 178.611 176.600 0.131 0.000 0.985 333 E CA 0.859 57.337 56.400 0.131 0.000 0.801 333 E CB -0.012 29.741 29.700 0.090 0.000 0.750 333 E HN 0.311 nan 8.360 nan 0.000 0.452 334 A N 1.199 124.093 122.820 0.123 0.000 1.908 334 A HA -0.208 4.109 4.320 -0.004 0.000 0.218 334 A C 2.239 179.890 177.584 0.111 0.000 1.181 334 A CA 1.785 53.893 52.037 0.119 0.000 0.627 334 A CB -0.568 18.519 19.000 0.146 0.000 0.818 334 A HN 0.299 nan 8.150 nan 0.000 0.445 335 M N -0.996 118.660 119.600 0.094 0.000 2.108 335 M HA -0.196 4.282 4.480 -0.004 0.000 0.261 335 M C 2.328 178.589 176.300 -0.064 0.000 1.066 335 M CA 1.925 57.201 55.300 -0.040 0.000 1.107 335 M CB -0.307 32.178 32.600 -0.191 0.000 1.356 335 M HN 0.367 nan 8.290 nan 0.000 0.406 336 K N -0.361 120.151 120.400 0.187 0.000 2.002 336 K HA -0.124 4.193 4.320 -0.004 0.000 0.209 336 K C 1.890 178.572 176.600 0.137 0.000 1.048 336 K CA 1.878 58.339 56.287 0.291 0.000 0.930 336 K CB -0.189 32.502 32.500 0.318 0.000 0.714 336 K HN 0.304 nan 8.250 nan 0.000 0.438 337 T N 0.673 115.280 114.554 0.088 0.000 2.720 337 T HA -0.103 4.244 4.350 -0.004 0.000 0.268 337 T C 1.839 176.534 174.700 -0.009 0.000 1.037 337 T CA 1.695 63.811 62.100 0.026 0.000 1.144 337 T CB -0.147 68.732 68.868 0.017 0.000 0.864 337 T HN 0.161 nan 8.240 nan 0.000 0.444 338 S N -0.152 115.566 115.700 0.029 0.000 2.561 338 S HA 0.313 4.780 4.470 -0.004 0.000 0.225 338 S C 1.741 176.457 174.600 0.194 0.000 0.977 338 S CA 0.548 58.778 58.200 0.050 0.000 0.926 338 S CB -0.128 63.188 63.200 0.193 0.000 0.769 338 S HN 0.793 nan 8.310 nan 0.000 0.533 339 G N 0.824 109.700 108.800 0.127 0.000 2.136 339 G HA2 -0.283 3.674 3.960 -0.004 0.000 0.242 339 G HA3 -0.283 3.674 3.960 -0.004 0.000 0.242 339 G C 0.759 175.702 174.900 0.071 0.000 0.989 339 G CA 0.314 45.502 45.100 0.148 0.000 0.682 339 G HN 0.383 nan 8.290 nan 0.000 0.522 340 V N -0.237 119.623 119.914 -0.090 0.000 2.287 340 V HA -0.165 3.952 4.120 -0.004 0.000 0.248 340 V C 2.482 178.421 176.094 -0.258 0.000 1.053 340 V CA 2.720 64.870 62.300 -0.249 0.000 1.027 340 V CB -0.724 30.842 31.823 -0.429 0.000 0.646 340 V HN 0.412 nan 8.190 nan 0.000 0.447 341 F N 0.315 120.315 119.950 0.084 0.000 2.259 341 F HA -0.018 4.506 4.527 -0.004 0.000 0.298 341 F C 2.416 178.252 175.800 0.058 0.000 1.088 341 F CA 1.203 59.240 58.000 0.061 0.000 1.358 341 F CB -0.721 38.308 39.000 0.048 0.000 1.040 341 F HN 0.163 nan 8.300 nan 0.000 0.505 342 E N 0.564 120.882 120.200 0.196 0.000 2.204 342 E HA -0.211 4.136 4.350 -0.004 0.000 0.195 342 E C 2.106 178.770 176.600 0.106 0.000 0.990 342 E CA 0.564 57.050 56.400 0.143 0.000 0.821 342 E CB -0.188 29.592 29.700 0.133 0.000 0.750 342 E HN 0.323 nan 8.360 nan 0.000 0.477 343 L N -0.039 121.234 121.223 0.083 0.000 2.275 343 L HA 0.026 4.364 4.340 -0.004 0.000 0.215 343 L C 2.004 178.895 176.870 0.035 0.000 1.119 343 L CA 1.820 56.687 54.840 0.045 0.000 0.790 343 L CB -0.492 41.575 42.059 0.014 0.000 0.919 343 L HN 0.156 nan 8.230 nan 0.000 0.443 344 G N -0.986 107.852 108.800 0.063 0.000 2.484 344 G HA2 -0.128 3.829 3.960 -0.004 0.000 0.218 344 G HA3 -0.128 3.829 3.960 -0.004 0.000 0.218 344 G C 0.450 175.386 174.900 0.059 0.000 1.130 344 G CA 0.047 45.187 45.100 0.067 0.000 0.784 344 G HN 0.525 nan 8.290 nan 0.000 0.543 345 E N 1.329 121.566 120.200 0.062 0.000 2.331 345 E HA 0.371 4.719 4.350 -0.004 0.000 0.272 345 E C 0.318 176.939 176.600 0.035 0.000 1.036 345 E CA -0.374 56.056 56.400 0.049 0.000 0.864 345 E CB 0.751 30.483 29.700 0.054 0.000 1.035 345 E HN 0.169 nan 8.360 nan 0.000 0.408 346 T N 0.201 114.772 114.554 0.028 0.000 2.932 346 T HA -0.023 4.325 4.350 -0.004 0.000 0.312 346 T C 1.041 175.750 174.700 0.015 0.000 1.071 346 T CA -0.323 61.788 62.100 0.019 0.000 1.128 346 T CB 1.025 69.903 68.868 0.016 0.000 0.984 346 T HN 0.383 nan 8.240 nan 0.000 0.549 347 T N 2.016 116.574 114.554 0.006 0.000 2.737 347 T HA 0.079 4.426 4.350 -0.004 0.000 0.265 347 T C 0.881 175.579 174.700 -0.004 0.000 1.038 347 T CA 0.840 62.939 62.100 -0.002 0.000 1.144 347 T CB -0.346 68.513 68.868 -0.015 0.000 0.866 347 T HN 0.464 nan 8.240 nan 0.000 0.434 348 L N 2.201 123.422 121.223 -0.004 0.000 2.375 348 L HA 0.307 4.644 4.340 -0.004 0.000 0.271 348 L C 0.403 177.276 176.870 0.004 0.000 1.107 348 L CA -0.883 53.955 54.840 -0.004 0.000 0.806 348 L CB 0.420 42.474 42.059 -0.007 0.000 1.146 348 L HN 0.155 nan 8.230 nan 0.000 0.447 349 N N 1.200 119.903 118.700 0.006 0.000 2.503 349 N HA 0.242 4.980 4.740 -0.004 0.000 0.267 349 N C -0.087 175.427 175.510 0.007 0.000 1.214 349 N CA -0.371 52.684 53.050 0.010 0.000 0.959 349 N CB 1.132 39.626 38.487 0.012 0.000 1.142 349 N HN 0.700 nan 8.380 nan 0.000 0.455 350 A N 0.459 123.284 122.820 0.008 0.000 2.584 350 A HA 0.333 4.650 4.320 -0.004 0.000 0.239 350 A C 1.473 179.060 177.584 0.005 0.000 1.043 350 A CA 0.802 52.843 52.037 0.006 0.000 0.756 350 A CB -0.876 18.128 19.000 0.007 0.000 0.963 350 A HN 0.960 nan 8.150 nan 0.000 0.511 351 G N 1.177 109.979 108.800 0.003 0.000 2.302 351 G HA2 -0.320 3.637 3.960 -0.004 0.000 0.263 351 G HA3 -0.320 3.637 3.960 -0.004 0.000 0.263 351 G C 0.367 175.268 174.900 0.001 0.000 0.995 351 G CA 0.822 45.923 45.100 0.002 0.000 0.622 351 G HN 1.155 nan 8.290 nan 0.000 0.538 352 E N 1.247 121.447 120.200 0.001 0.000 2.398 352 E HA 0.470 4.817 4.350 -0.004 0.000 0.263 352 E C 0.867 177.464 176.600 -0.005 0.000 1.046 352 E CA 0.378 56.777 56.400 -0.001 0.000 0.908 352 E CB 0.384 30.084 29.700 -0.000 0.000 0.963 352 E HN 0.583 nan 8.360 nan 0.000 0.431 353 S N 2.474 118.170 115.700 -0.007 0.000 2.704 353 S HA 0.583 5.051 4.470 -0.004 0.000 0.305 353 S C 0.847 175.436 174.600 -0.018 0.000 1.107 353 S CA -0.199 57.994 58.200 -0.011 0.000 0.993 353 S CB 1.603 64.797 63.200 -0.009 0.000 1.110 353 S HN 0.608 nan 8.310 nan 0.000 0.534 354 A N 1.527 124.333 122.820 -0.024 0.000 1.865 354 A HA 0.122 4.439 4.320 -0.004 0.000 0.217 354 A C 2.431 179.994 177.584 -0.035 0.000 1.191 354 A CA 2.266 54.282 52.037 -0.035 0.000 0.623 354 A CB -1.860 17.117 19.000 -0.039 0.000 0.826 354 A HN 1.501 nan 8.150 nan 0.000 0.444 355 A N 0.131 122.936 122.820 -0.025 0.000 1.892 355 A HA -0.257 4.061 4.320 -0.004 0.000 0.218 355 A C 1.771 179.348 177.584 -0.012 0.000 1.188 355 A CA 2.115 54.141 52.037 -0.019 0.000 0.631 355 A CB -0.850 18.143 19.000 -0.011 0.000 0.822 355 A HN 0.510 nan 8.150 nan 0.000 0.447 356 D N -0.349 120.046 120.400 -0.008 0.000 2.126 356 D HA -0.200 4.437 4.640 -0.004 0.000 0.190 356 D C 1.861 178.162 176.300 0.000 0.000 1.001 356 D CA 1.728 55.727 54.000 -0.000 0.000 0.841 356 D CB -0.696 40.104 40.800 0.000 0.000 0.949 356 D HN 0.404 nan 8.370 nan 0.000 0.446 357 L N 0.339 121.555 121.223 -0.012 0.000 2.046 357 L HA -0.152 4.185 4.340 -0.004 0.000 0.208 357 L C 2.298 179.156 176.870 -0.020 0.000 1.077 357 L CA 1.595 56.425 54.840 -0.018 0.000 0.747 357 L CB -0.502 41.533 42.059 -0.039 0.000 0.896 357 L HN 0.001 nan 8.230 nan 0.000 0.432 358 M N 0.194 119.767 119.600 -0.045 0.000 2.082 358 M HA -0.248 4.230 4.480 -0.004 0.000 0.258 358 M C 1.852 178.172 176.300 0.033 0.000 1.069 358 M CA 2.437 57.698 55.300 -0.065 0.000 1.102 358 M CB -1.071 31.485 32.600 -0.075 0.000 1.336 358 M HN 0.643 nan 8.290 nan 0.000 0.404 359 N N -0.189 118.534 118.700 0.038 0.000 2.461 359 N HA -0.089 4.648 4.740 -0.004 0.000 0.188 359 N C 0.071 175.623 175.510 0.070 0.000 1.134 359 N CA 0.123 53.209 53.050 0.060 0.000 0.878 359 N CB -0.176 38.333 38.487 0.037 0.000 0.972 359 N HN 0.191 nan 8.380 nan 0.000 0.456 360 D N 1.270 121.712 120.400 0.070 0.000 2.374 360 D HA 0.051 4.688 4.640 -0.004 0.000 0.240 360 D C 0.932 177.296 176.300 0.107 0.000 1.229 360 D CA -0.191 53.852 54.000 0.072 0.000 0.895 360 D CB 1.499 42.332 40.800 0.054 0.000 1.046 360 D HN 0.032 nan 8.370 nan 0.000 0.498 361 S N 3.347 119.104 115.700 0.095 0.000 2.374 361 S HA -0.262 4.206 4.470 -0.004 0.000 0.227 361 S C 1.974 176.642 174.600 0.114 0.000 1.037 361 S CA 1.603 59.860 58.200 0.095 0.000 1.024 361 S CB -0.283 62.953 63.200 0.060 0.000 0.861 361 S HN 0.638 nan 8.310 nan 0.000 0.456 362 A N 0.200 123.087 122.820 0.112 0.000 1.972 362 A HA -0.010 4.308 4.320 -0.004 0.000 0.219 362 A C 2.288 180.004 177.584 0.221 0.000 1.169 362 A CA 1.979 54.104 52.037 0.146 0.000 0.635 362 A CB -0.745 18.322 19.000 0.112 0.000 0.810 362 A HN 0.565 nan 8.150 nan 0.000 0.446 363 S N -2.712 113.085 115.700 0.162 0.000 2.558 363 S HA 0.281 4.748 4.470 -0.004 0.000 0.217 363 S C 0.783 175.468 174.600 0.141 0.000 0.975 363 S CA 0.751 59.006 58.200 0.091 0.000 0.912 363 S CB -0.106 63.110 63.200 0.028 0.000 0.776 363 S HN 0.655 nan 8.310 nan 0.000 0.526 364 F N 0.443 120.421 119.950 0.047 0.000 1.837 364 F HA 0.454 4.979 4.527 -0.004 0.000 0.229 364 F C 1.825 177.693 175.800 0.113 0.000 1.246 364 F CA 0.407 58.435 58.000 0.048 0.000 1.302 364 F CB -0.639 38.359 39.000 -0.003 0.000 1.918 364 F HN -0.050 nan 8.300 nan 0.000 0.224 365 A N 0.330 123.060 122.820 -0.150 0.000 1.908 365 A HA 0.061 4.378 4.320 -0.004 0.000 0.218 365 A C 1.957 179.479 177.584 -0.103 0.000 1.181 365 A CA 1.891 53.792 52.037 -0.228 0.000 0.627 365 A CB -1.611 17.348 19.000 -0.067 0.000 0.818 365 A HN 0.667 nan 8.150 nan 0.000 0.445 366 G N -2.121 106.681 108.800 0.004 0.000 3.605 366 G HA2 0.383 4.341 3.960 -0.004 0.000 0.277 366 G HA3 0.383 4.341 3.960 -0.004 0.000 0.277 366 G C -0.081 174.849 174.900 0.050 0.000 1.093 366 G CA -0.393 44.714 45.100 0.011 0.000 0.821 366 G HN 0.287 nan 8.290 nan 0.000 0.532 367 F N 1.637 121.552 119.950 -0.058 0.000 2.427 367 F HA 0.402 4.927 4.527 -0.004 0.000 0.352 367 F C -0.252 175.527 175.800 -0.036 0.000 1.100 367 F CA -1.590 56.396 58.000 -0.023 0.000 1.191 367 F CB 1.352 40.361 39.000 0.014 0.000 1.128 367 F HN -0.027 nan 8.300 nan 0.000 0.533 368 D N 5.315 125.265 120.400 -0.750 0.000 2.441 368 D HA 0.304 4.942 4.640 -0.004 0.000 0.221 368 D C 0.714 176.608 176.300 -0.675 0.000 1.156 368 D CA 0.192 53.881 54.000 -0.518 0.000 0.896 368 D CB 1.260 41.853 40.800 -0.344 0.000 1.028 368 D HN 0.677 nan 8.370 nan 0.000 0.509 369 A N 4.696 127.358 122.820 -0.262 0.000 1.898 369 A HA -0.154 4.163 4.320 -0.004 0.000 0.216 369 A C 1.849 179.417 177.584 -0.026 0.000 1.181 369 A CA 0.984 53.037 52.037 0.025 0.000 0.620 369 A CB -0.219 18.892 19.000 0.185 0.000 0.819 369 A HN 0.586 nan 8.150 nan 0.000 0.442 370 E N 0.500 120.664 120.200 -0.061 0.000 2.077 370 E HA -0.138 4.210 4.350 -0.004 0.000 0.193 370 E C 2.230 178.787 176.600 -0.072 0.000 0.989 370 E CA 1.273 57.647 56.400 -0.045 0.000 0.800 370 E CB -0.840 28.834 29.700 -0.042 0.000 0.746 370 E HN 0.575 nan 8.360 nan 0.000 0.452 371 A N 1.919 124.658 122.820 -0.134 0.000 1.898 371 A HA 0.011 4.328 4.320 -0.004 0.000 0.216 371 A C 2.489 180.005 177.584 -0.114 0.000 1.181 371 A CA 2.000 53.959 52.037 -0.131 0.000 0.620 371 A CB -0.646 18.256 19.000 -0.165 0.000 0.819 371 A HN 0.283 nan 8.150 nan 0.000 0.442 372 A N -0.171 122.565 122.820 -0.140 0.000 1.972 372 A HA 0.196 4.513 4.320 -0.004 0.000 0.219 372 A C 2.312 179.916 177.584 0.034 0.000 1.169 372 A CA 1.759 53.782 52.037 -0.022 0.000 0.635 372 A CB -0.832 18.219 19.000 0.086 0.000 0.810 372 A HN 1.107 nan 8.150 nan 0.000 0.446 373 A N -0.692 122.155 122.820 0.045 0.000 2.216 373 A HA -0.017 4.301 4.320 -0.004 0.000 0.214 373 A C 1.650 179.251 177.584 0.028 0.000 1.160 373 A CA 1.172 53.251 52.037 0.069 0.000 0.725 373 A CB -0.242 18.798 19.000 0.068 0.000 0.784 373 A HN 0.435 nan 8.150 nan 0.000 0.472 374 E N -0.225 119.962 120.200 -0.022 0.000 2.442 374 E HA -0.022 4.326 4.350 -0.004 0.000 0.195 374 E C 0.851 177.399 176.600 -0.085 0.000 1.030 374 E CA -0.085 56.290 56.400 -0.041 0.000 0.869 374 E CB -0.184 29.485 29.700 -0.052 0.000 0.857 374 E HN 0.622 nan 8.360 nan 0.000 0.505 375 R N 2.561 122.971 120.500 -0.150 0.000 2.504 375 R HA -0.081 4.257 4.340 -0.004 0.000 0.291 375 R C 0.098 176.206 176.300 -0.320 0.000 0.974 375 R CA 0.112 56.028 56.100 -0.307 0.000 1.077 375 R CB 0.077 30.030 30.300 -0.578 0.000 0.926 375 R HN -0.172 nan 8.270 nan 0.000 0.407 376 N N 4.867 123.404 118.700 -0.271 0.000 2.439 376 N HA 0.014 4.751 4.740 -0.004 0.000 0.243 376 N C -0.120 175.210 175.510 -0.300 0.000 1.088 376 N CA -0.107 52.833 53.050 -0.183 0.000 0.940 376 N CB 0.234 38.658 38.487 -0.104 0.000 1.180 376 N HN 0.526 nan 8.380 nan 0.000 0.505 377 F N 3.254 123.024 119.950 -0.301 0.000 2.365 377 F HA 0.089 4.614 4.527 -0.004 0.000 0.300 377 F C 1.845 177.262 175.800 -0.640 0.000 1.090 377 F CA 0.893 58.515 58.000 -0.630 0.000 1.408 377 F CB -0.323 37.997 39.000 -1.134 0.000 1.060 377 F HN 0.669 nan 8.300 nan 0.000 0.534 378 A N -0.521 122.187 122.820 -0.188 0.000 2.687 378 A HA -0.266 4.051 4.320 -0.004 0.000 0.299 378 A C 1.070 178.682 177.584 0.046 0.000 1.497 378 A CA 0.669 52.673 52.037 -0.054 0.000 0.751 378 A CB -2.530 16.449 19.000 -0.034 0.000 1.048 378 A HN 0.332 nan 8.150 nan 0.000 0.464 379 F N -0.812 119.211 119.950 0.121 0.000 2.206 379 F HA -0.009 4.516 4.527 -0.004 0.000 0.298 379 F C 2.200 178.045 175.800 0.075 0.000 1.090 379 F CA 1.207 59.259 58.000 0.086 0.000 1.323 379 F CB -0.538 38.493 39.000 0.051 0.000 1.028 379 F HN 0.503 nan 8.300 nan 0.000 0.492 380 I N -0.322 120.388 120.570 0.234 0.000 2.142 380 I HA -0.286 3.881 4.170 -0.004 0.000 0.240 380 I C 2.679 178.878 176.117 0.136 0.000 1.078 380 I CA 1.403 62.793 61.300 0.150 0.000 1.343 380 I CB -0.518 37.545 38.000 0.106 0.000 1.046 380 I HN -0.018 nan 8.210 nan 0.000 0.405 381 R N 0.882 121.457 120.500 0.126 0.000 2.081 381 R HA -0.212 4.125 4.340 -0.004 0.000 0.235 381 R C 2.375 178.770 176.300 0.158 0.000 1.131 381 R CA 1.552 57.722 56.100 0.117 0.000 0.960 381 R CB -0.308 30.047 30.300 0.092 0.000 0.856 381 R HN 0.212 nan 8.270 nan 0.000 0.436 382 L N 1.414 122.758 121.223 0.201 0.000 2.042 382 L HA -0.172 4.165 4.340 -0.004 0.000 0.210 382 L C 1.791 178.826 176.870 0.275 0.000 1.076 382 L CA 2.007 57.004 54.840 0.261 0.000 0.749 382 L CB -0.780 41.459 42.059 0.300 0.000 0.893 382 L HN 0.219 nan 8.230 nan 0.000 0.432 383 N N -1.175 117.657 118.700 0.221 0.000 2.188 383 N HA -0.236 4.501 4.740 -0.004 0.000 0.184 383 N C 1.891 177.484 175.510 0.138 0.000 1.018 383 N CA 1.145 54.306 53.050 0.185 0.000 0.858 383 N CB -0.111 38.452 38.487 0.127 0.000 0.989 383 N HN 0.405 nan 8.380 nan 0.000 0.426 384 Q N 0.297 120.166 119.800 0.115 0.000 2.167 384 Q HA 0.031 4.368 4.340 -0.004 0.000 0.202 384 Q C 1.840 177.886 176.000 0.076 0.000 0.970 384 Q CA 1.244 57.090 55.803 0.072 0.000 0.855 384 Q CB -0.300 28.477 28.738 0.064 0.000 0.911 384 Q HN 0.479 nan 8.270 nan 0.000 0.438 385 L N -0.491 120.822 121.223 0.151 0.000 2.046 385 L HA -0.136 4.202 4.340 -0.004 0.000 0.208 385 L C 2.368 179.365 176.870 0.211 0.000 1.077 385 L CA 1.089 56.065 54.840 0.226 0.000 0.747 385 L CB -0.789 41.465 42.059 0.326 0.000 0.896 385 L HN 0.305 nan 8.230 nan 0.000 0.432 386 A N 0.422 123.290 122.820 0.080 0.000 1.877 386 A HA -0.177 4.140 4.320 -0.004 0.000 0.216 386 A C 2.122 179.461 177.584 -0.407 0.000 1.186 386 A CA 1.417 53.214 52.037 -0.399 0.000 0.620 386 A CB -0.494 18.270 19.000 -0.393 0.000 0.822 386 A HN 0.288 nan 8.150 nan 0.000 0.443 387 I N 0.182 120.622 120.570 -0.217 0.000 2.286 387 I HA -0.204 3.964 4.170 -0.004 0.000 0.248 387 I C 2.203 178.183 176.117 -0.228 0.000 1.115 387 I CA 1.441 62.593 61.300 -0.246 0.000 1.392 387 I CB -1.800 36.129 38.000 -0.119 0.000 1.065 387 I HN 0.456 nan 8.210 nan 0.000 0.418 388 E N -0.370 119.745 120.200 -0.142 0.000 2.150 388 E HA -0.197 4.151 4.350 -0.004 0.000 0.193 388 E C 2.190 178.667 176.600 -0.206 0.000 0.985 388 E CA 0.660 56.971 56.400 -0.147 0.000 0.814 388 E CB -0.070 29.568 29.700 -0.102 0.000 0.752 388 E HN 0.547 nan 8.360 nan 0.000 0.466 389 H N 0.195 119.173 119.070 -0.153 0.000 2.333 389 H HA -0.089 4.464 4.556 -0.004 0.000 0.302 389 H C 2.294 177.463 175.328 -0.266 0.000 1.075 389 H CA 1.078 57.057 56.048 -0.115 0.000 1.348 389 H CB -0.056 29.720 29.762 0.024 0.000 1.393 389 H HN 0.135 nan 8.280 nan 0.000 0.509 390 L N 1.066 122.009 121.223 -0.466 0.000 2.079 390 L HA -0.126 4.212 4.340 -0.004 0.000 0.210 390 L C 1.936 178.609 176.870 -0.329 0.000 1.081 390 L CA 1.383 55.832 54.840 -0.651 0.000 0.752 390 L CB -0.674 40.699 42.059 -1.145 0.000 0.896 390 L HN 0.152 nan 8.230 nan 0.000 0.433 391 L N 0.001 121.079 121.223 -0.242 0.000 2.599 391 L HA 0.174 4.511 4.340 -0.004 0.000 0.230 391 L C 1.259 178.059 176.870 -0.116 0.000 1.141 391 L CA 0.488 55.231 54.840 -0.161 0.000 0.877 391 L CB -1.172 40.803 42.059 -0.140 0.000 1.009 391 L HN 0.590 nan 8.230 nan 0.000 0.447 392 G N 0.936 109.671 108.800 -0.108 0.000 2.338 392 G HA2 -0.311 3.647 3.960 -0.004 0.000 0.296 392 G HA3 -0.311 3.647 3.960 -0.004 0.000 0.296 392 G C 0.819 175.672 174.900 -0.080 0.000 1.040 392 G CA 0.625 45.684 45.100 -0.068 0.000 1.004 392 G HN 0.544 nan 8.290 nan 0.000 0.509 393 S N -1.935 113.693 115.700 -0.121 0.000 2.512 393 S HA 0.358 4.825 4.470 -0.004 0.000 0.216 393 S C 1.193 175.702 174.600 -0.151 0.000 1.006 393 S CA 0.078 58.210 58.200 -0.112 0.000 0.915 393 S CB 0.765 63.907 63.200 -0.097 0.000 0.824 393 S HN 0.622 nan 8.310 nan 0.000 0.497 394 R N 0.000 120.339 120.500 -0.268 0.000 2.786 394 R HA 0.000 4.337 4.340 -0.004 0.000 0.208 394 R CA 0.000 55.910 56.100 -0.317 0.000 0.921 394 R CB 0.000 29.825 30.300 -0.791 0.000 0.687 394 R HN 0.000 nan 8.270 nan 0.000 0.535