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 5xia_1_A DATA FIRST_RESID 2 DATA SEQUENCE VQPTPADHFT FGLWTVGWTG ADPFGVATRA NLDPVEAVHK LAELGAYGIT DATA SEQUENCE FHDNDLIPFD ATAAEREKIL GDFNQALADT 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 0.000 176.157 176.094 0.105 0.000 1.182 2 V CA 0.000 62.359 62.300 0.099 0.000 1.235 2 V CB 0.000 31.890 31.823 0.112 0.000 1.184 3 Q N 5.094 124.966 119.800 0.120 0.000 2.292 3 Q HA 0.893 5.233 4.340 -0.001 0.000 0.270 3 Q C -2.986 173.116 176.000 0.169 0.000 1.024 3 Q CA -1.451 54.427 55.803 0.124 0.000 0.768 3 Q CB 2.219 31.012 28.738 0.092 0.000 1.250 3 Q HN 0.910 nan 8.270 nan 0.000 0.447 4 P HA 0.346 nan 4.420 nan 0.000 0.276 4 P C -0.369 177.062 177.300 0.218 0.000 1.230 4 P CA 0.226 63.514 63.100 0.313 0.000 0.776 4 P CB 1.247 33.198 31.700 0.418 0.000 0.888 5 T N -0.728 113.938 114.554 0.187 0.000 2.908 5 T HA 0.432 4.781 4.350 -0.001 0.000 0.290 5 T C -2.177 172.608 174.700 0.141 0.000 1.034 5 T CA -2.339 59.841 62.100 0.134 0.000 1.010 5 T CB 1.438 70.360 68.868 0.090 0.000 1.068 5 T HN -0.008 nan 8.240 nan 0.000 0.481 6 P HA -0.068 nan 4.420 nan 0.000 0.219 6 P C 1.431 178.825 177.300 0.157 0.000 1.144 6 P CA 1.247 64.473 63.100 0.211 0.000 0.806 6 P CB -0.180 31.648 31.700 0.212 0.000 0.771 7 A N -0.612 122.260 122.820 0.086 0.000 2.121 7 A HA -0.167 4.153 4.320 -0.001 0.000 0.218 7 A C 1.842 179.363 177.584 -0.104 0.000 1.154 7 A CA 1.475 53.527 52.037 0.025 0.000 0.679 7 A CB -0.906 18.091 19.000 -0.006 0.000 0.795 7 A HN 0.098 nan 8.150 nan 0.000 0.458 8 D N -1.151 119.145 120.400 -0.173 0.000 2.224 8 D HA -0.058 4.581 4.640 -0.001 0.000 0.205 8 D C 0.042 175.953 176.300 -0.648 0.000 0.965 8 D CA 0.838 54.539 54.000 -0.499 0.000 0.852 8 D CB -0.379 40.060 40.800 -0.602 0.000 0.947 8 D HN 0.699 nan 8.370 nan 0.000 0.494 9 H N -1.367 117.330 119.070 -0.622 0.000 2.886 9 H HA -0.173 4.383 4.556 -0.001 0.000 0.294 9 H C -0.687 174.476 175.328 -0.276 0.000 1.246 9 H CA -0.326 55.371 56.048 -0.585 0.000 1.142 9 H CB -1.849 27.527 29.762 -0.644 0.000 1.358 9 H HN 0.070 nan 8.280 nan 0.000 0.406 10 F N 1.975 121.986 119.950 0.103 0.000 2.471 10 F HA 0.219 4.746 4.527 -0.000 0.000 0.365 10 F C 1.351 177.291 175.800 0.233 0.000 1.095 10 F CA 0.262 58.321 58.000 0.098 0.000 1.174 10 F CB 0.844 39.992 39.000 0.246 0.000 1.105 10 F HN 0.055 nan 8.300 nan 0.000 0.535 11 T N 0.663 115.407 114.554 0.317 0.000 2.912 11 T HA 0.819 5.169 4.350 -0.001 0.000 0.288 11 T C -0.977 173.848 174.700 0.209 0.000 1.030 11 T CA -0.725 61.599 62.100 0.374 0.000 1.020 11 T CB 1.532 70.629 68.868 0.381 0.000 1.056 11 T HN 0.154 nan 8.240 nan 0.000 0.480 12 F N -0.029 120.095 119.950 0.290 0.000 2.578 12 F HA 0.674 5.200 4.527 -0.001 0.000 0.311 12 F C 0.733 176.578 175.800 0.075 0.000 1.094 12 F CA -0.816 57.252 58.000 0.113 0.000 0.923 12 F CB 2.295 41.376 39.000 0.135 0.000 1.230 12 F HN 1.038 nan 8.300 nan 0.000 0.450 13 G N 1.487 110.233 108.800 -0.090 0.000 2.448 13 G HA2 0.382 4.341 3.960 -0.001 0.000 0.285 13 G HA3 0.382 4.341 3.960 -0.001 0.000 0.285 13 G C 0.512 175.250 174.900 -0.270 0.000 1.176 13 G CA -0.430 44.370 45.100 -0.500 0.000 0.852 13 G HN 0.720 nan 8.290 nan 0.000 0.530 14 L N 1.385 122.690 121.223 0.136 0.000 2.083 14 L HA -0.021 4.319 4.340 -0.001 0.000 0.209 14 L C 2.389 179.416 176.870 0.260 0.000 1.083 14 L CA 1.867 56.875 54.840 0.280 0.000 0.752 14 L CB -0.810 41.500 42.059 0.419 0.000 0.899 14 L HN 0.867 nan 8.230 nan 0.000 0.433 15 W N -0.777 120.703 121.300 0.301 0.000 2.699 15 W HA 0.011 4.671 4.660 -0.001 0.000 0.249 15 W C 2.076 178.716 176.519 0.201 0.000 1.280 15 W CA 1.149 58.656 57.345 0.270 0.000 1.345 15 W CB -1.600 28.059 29.460 0.332 0.000 1.128 15 W HN 0.260 nan 8.180 nan 0.000 0.642 16 T N 0.045 114.312 114.554 -0.478 0.000 2.671 16 T HA -0.226 4.124 4.350 -0.001 0.000 0.250 16 T C 1.906 176.449 174.700 -0.261 0.000 1.068 16 T CA 2.433 64.275 62.100 -0.429 0.000 1.177 16 T CB -1.248 67.364 68.868 -0.428 0.000 0.876 16 T HN 0.366 nan 8.240 nan 0.000 0.405 17 V N 0.403 120.229 119.914 -0.147 0.000 2.594 17 V HA 0.223 4.342 4.120 -0.001 0.000 0.253 17 V C 2.676 178.734 176.094 -0.061 0.000 1.069 17 V CA 1.642 63.844 62.300 -0.163 0.000 1.082 17 V CB -1.755 29.968 31.823 -0.166 0.000 0.680 17 V HN 0.654 nan 8.190 nan 0.000 0.469 18 G N -1.104 107.744 108.800 0.079 0.000 2.848 18 G HA2 -0.132 3.828 3.960 -0.001 0.000 0.208 18 G HA3 -0.132 3.828 3.960 -0.001 0.000 0.208 18 G C 0.314 175.315 174.900 0.167 0.000 1.152 18 G CA -0.212 44.982 45.100 0.157 0.000 0.789 18 G HN 0.704 nan 8.290 nan 0.000 0.531 19 W N 1.465 122.750 121.300 -0.026 0.000 2.469 19 W HA 0.391 5.051 4.660 -0.001 0.000 0.321 19 W C 0.981 177.452 176.519 -0.081 0.000 1.415 19 W CA -0.180 57.154 57.345 -0.018 0.000 1.308 19 W CB 0.896 30.329 29.460 -0.045 0.000 1.368 19 W HN -0.143 nan 8.180 nan 0.000 0.546 20 T N 4.357 118.544 114.554 -0.612 0.000 3.081 20 T HA 0.149 4.499 4.350 -0.001 0.000 0.255 20 T C 1.463 175.582 174.700 -0.969 0.000 1.113 20 T CA 1.355 63.087 62.100 -0.614 0.000 1.082 20 T CB -0.304 68.409 68.868 -0.258 0.000 0.939 20 T HN 0.955 nan 8.240 nan 0.000 0.506 21 G N 0.835 108.425 108.800 -2.017 0.000 2.238 21 G HA2 -0.089 3.870 3.960 -0.001 0.000 0.217 21 G HA3 -0.089 3.870 3.960 -0.001 0.000 0.217 21 G C 0.324 174.849 174.900 -0.626 0.000 0.996 21 G CA -0.139 44.071 45.100 -1.484 0.000 0.632 21 G HN 0.808 nan 8.290 nan 0.000 0.503 22 A N 0.948 123.550 122.820 -0.364 0.000 2.477 22 A HA 0.562 4.882 4.320 -0.001 0.000 0.246 22 A C 0.429 178.160 177.584 0.245 0.000 1.078 22 A CA 1.235 53.258 52.037 -0.024 0.000 0.770 22 A CB 0.192 19.180 19.000 -0.020 0.000 1.011 22 A HN 1.172 nan 8.150 nan 0.000 0.494 23 D N 1.271 121.779 120.400 0.180 0.000 2.732 23 D HA 0.535 5.175 4.640 -0.001 0.000 0.292 23 D C -2.483 173.846 176.300 0.048 0.000 1.135 23 D CA -1.317 52.799 54.000 0.194 0.000 1.071 23 D CB -0.157 40.788 40.800 0.242 0.000 1.457 23 D HN 0.112 nan 8.370 nan 0.000 0.547 24 P HA 0.091 nan 4.420 nan 0.000 0.222 24 P C 0.236 177.219 177.300 -0.528 0.000 1.147 24 P CA 1.008 63.943 63.100 -0.275 0.000 0.790 24 P CB -0.021 31.482 31.700 -0.328 0.000 0.780 25 F N -1.430 118.508 119.950 -0.020 0.000 2.698 25 F HA 0.501 5.028 4.527 -0.000 0.000 0.304 25 F C 1.142 176.933 175.800 -0.015 0.000 1.108 25 F CA -0.219 57.768 58.000 -0.022 0.000 1.263 25 F CB 0.800 39.779 39.000 -0.035 0.000 1.013 25 F HN -0.165 nan 8.300 nan 0.000 0.532 26 G N -0.048 108.801 108.800 0.082 0.000 2.646 26 G HA2 0.497 4.457 3.960 -0.001 0.000 0.291 26 G HA3 0.497 4.457 3.960 -0.001 0.000 0.291 26 G C -1.283 173.622 174.900 0.008 0.000 1.445 26 G CA -0.642 44.488 45.100 0.050 0.000 0.814 26 G HN 0.005 nan 8.290 nan 0.000 0.495 27 V N -0.945 118.962 119.914 -0.012 0.000 3.170 27 V HA 0.850 4.970 4.120 -0.001 0.000 0.309 27 V C 1.120 177.166 176.094 -0.080 0.000 1.071 27 V CA -0.261 62.016 62.300 -0.038 0.000 1.063 27 V CB 0.942 32.746 31.823 -0.032 0.000 1.123 27 V HN 2.001 nan 8.190 nan 0.000 0.464 28 A N 1.463 124.217 122.820 -0.110 0.000 2.561 28 A HA 0.411 4.731 4.320 -0.001 0.000 0.234 28 A C 1.236 178.719 177.584 -0.168 0.000 1.055 28 A CA 0.585 52.508 52.037 -0.189 0.000 0.756 28 A CB -0.095 18.811 19.000 -0.157 0.000 0.986 28 A HN 1.721 nan 8.150 nan 0.000 0.505 29 T N -0.334 114.086 114.554 -0.222 0.000 3.023 29 T HA 0.302 4.652 4.350 -0.001 0.000 0.253 29 T C 0.658 175.268 174.700 -0.149 0.000 1.038 29 T CA 0.027 62.031 62.100 -0.159 0.000 0.962 29 T CB 0.024 68.796 68.868 -0.160 0.000 1.018 29 T HN 0.650 nan 8.240 nan 0.000 0.521 30 R N 0.393 120.782 120.500 -0.186 0.000 2.803 30 R HA 0.800 5.139 4.340 -0.001 0.000 0.276 30 R C -0.534 175.757 176.300 -0.015 0.000 0.978 30 R CA -0.798 55.224 56.100 -0.131 0.000 0.939 30 R CB 1.912 32.005 30.300 -0.343 0.000 1.179 30 R HN 0.292 nan 8.270 nan 0.000 0.472 31 A N 1.663 124.568 122.820 0.142 0.000 2.313 31 A HA 0.234 4.554 4.320 -0.001 0.000 0.261 31 A C -0.270 177.408 177.584 0.157 0.000 1.090 31 A CA -0.419 51.692 52.037 0.124 0.000 0.807 31 A CB 0.160 19.226 19.000 0.110 0.000 1.055 31 A HN 0.798 nan 8.150 nan 0.000 0.492 32 N N -0.783 117.977 118.700 0.100 0.000 2.454 32 N HA 0.293 5.033 4.740 -0.001 0.000 0.254 32 N C -0.435 175.160 175.510 0.142 0.000 1.228 32 N CA -0.138 52.980 53.050 0.113 0.000 0.900 32 N CB 0.397 38.931 38.487 0.078 0.000 1.089 32 N HN 0.537 nan 8.380 nan 0.000 0.449 33 L N 2.212 123.544 121.223 0.182 0.000 2.290 33 L HA 0.188 4.528 4.340 -0.001 0.000 0.284 33 L C -0.057 176.894 176.870 0.135 0.000 1.078 33 L CA -0.175 54.770 54.840 0.176 0.000 0.815 33 L CB 0.459 42.678 42.059 0.267 0.000 1.162 33 L HN 0.517 nan 8.230 nan 0.000 0.435 34 D N 6.491 126.949 120.400 0.097 0.000 2.389 34 D HA 0.091 4.731 4.640 -0.001 0.000 0.247 34 D C -1.861 174.527 176.300 0.147 0.000 1.128 34 D CA -1.326 52.733 54.000 0.099 0.000 0.884 34 D CB 1.951 42.792 40.800 0.067 0.000 1.194 34 D HN 0.422 nan 8.370 nan 0.000 0.441 35 P HA -0.129 nan 4.420 nan 0.000 0.216 35 P C 1.668 179.120 177.300 0.253 0.000 1.150 35 P CA 0.452 63.696 63.100 0.241 0.000 0.837 35 P CB 0.276 32.113 31.700 0.229 0.000 0.786 36 V N 0.419 120.451 119.914 0.197 0.000 2.287 36 V HA -0.271 3.849 4.120 -0.001 0.000 0.248 36 V C 2.530 178.750 176.094 0.210 0.000 1.053 36 V CA 2.099 64.502 62.300 0.172 0.000 1.027 36 V CB -1.154 30.754 31.823 0.141 0.000 0.646 36 V HN 0.209 nan 8.190 nan 0.000 0.447 37 E N -0.070 120.217 120.200 0.144 0.000 2.077 37 E HA -0.213 4.136 4.350 -0.001 0.000 0.193 37 E C 2.268 178.926 176.600 0.097 0.000 0.989 37 E CA 1.238 57.697 56.400 0.097 0.000 0.800 37 E CB -0.217 29.512 29.700 0.049 0.000 0.746 37 E HN 0.572 nan 8.360 nan 0.000 0.452 38 A N 0.521 123.450 122.820 0.182 0.000 1.883 38 A HA -0.181 4.139 4.320 -0.001 0.000 0.217 38 A C 2.407 180.050 177.584 0.098 0.000 1.186 38 A CA 1.732 53.913 52.037 0.240 0.000 0.624 38 A CB -0.843 18.338 19.000 0.300 0.000 0.822 38 A HN 0.222 nan 8.150 nan 0.000 0.444 39 V N -0.402 119.538 119.914 0.043 0.000 2.287 39 V HA -0.324 3.796 4.120 -0.001 0.000 0.248 39 V C 2.361 178.327 176.094 -0.214 0.000 1.053 39 V CA 2.583 64.809 62.300 -0.123 0.000 1.027 39 V CB -1.271 30.382 31.823 -0.283 0.000 0.646 39 V HN 0.729 nan 8.190 nan 0.000 0.447 40 H N -0.165 118.837 119.070 -0.112 0.000 2.326 40 H HA -0.096 4.460 4.556 -0.001 0.000 0.301 40 H C 2.337 177.544 175.328 -0.201 0.000 1.081 40 H CA 1.725 57.689 56.048 -0.141 0.000 1.334 40 H CB -0.147 29.535 29.762 -0.134 0.000 1.385 40 H HN 0.226 nan 8.280 nan 0.000 0.504 41 K N 0.573 120.857 120.400 -0.192 0.000 2.044 41 K HA -0.115 4.205 4.320 -0.001 0.000 0.210 41 K C 1.984 178.384 176.600 -0.332 0.000 1.049 41 K CA 1.074 57.077 56.287 -0.473 0.000 0.927 41 K CB -0.326 31.524 32.500 -1.083 0.000 0.713 41 K HN 0.185 nan 8.250 nan 0.000 0.443 42 L N -0.589 120.524 121.223 -0.184 0.000 2.093 42 L HA -0.126 4.214 4.340 -0.001 0.000 0.208 42 L C 2.362 179.195 176.870 -0.062 0.000 1.085 42 L CA 1.126 55.898 54.840 -0.113 0.000 0.755 42 L CB -0.507 41.521 42.059 -0.053 0.000 0.904 42 L HN 0.227 nan 8.230 nan 0.000 0.435 43 A N 0.471 123.245 122.820 -0.077 0.000 1.873 43 A HA -0.211 4.108 4.320 -0.001 0.000 0.215 43 A C 2.134 179.695 177.584 -0.037 0.000 1.186 43 A CA 1.652 53.657 52.037 -0.053 0.000 0.616 43 A CB -0.436 18.500 19.000 -0.108 0.000 0.823 43 A HN 0.485 nan 8.150 nan 0.000 0.442 44 E N 0.254 120.415 120.200 -0.066 0.000 2.110 44 E HA -0.142 4.208 4.350 -0.001 0.000 0.193 44 E C 1.763 178.341 176.600 -0.037 0.000 0.988 44 E CA 1.216 57.582 56.400 -0.057 0.000 0.804 44 E CB -0.373 29.274 29.700 -0.089 0.000 0.745 44 E HN 0.637 nan 8.360 nan 0.000 0.458 45 L N -0.590 120.605 121.223 -0.046 0.000 2.291 45 L HA 0.068 4.408 4.340 -0.001 0.000 0.214 45 L C 1.525 178.432 176.870 0.062 0.000 1.120 45 L CA 0.767 55.604 54.840 -0.004 0.000 0.799 45 L CB -0.113 41.929 42.059 -0.029 0.000 0.925 45 L HN 0.413 nan 8.230 nan 0.000 0.446 46 G N -0.728 108.127 108.800 0.091 0.000 2.173 46 G HA2 -0.081 3.879 3.960 -0.001 0.000 0.142 46 G HA3 -0.081 3.879 3.960 -0.001 0.000 0.142 46 G C 0.265 175.314 174.900 0.248 0.000 1.019 46 G CA -0.270 44.927 45.100 0.161 0.000 0.699 46 G HN 0.402 nan 8.290 nan 0.000 0.495 47 A N -0.467 122.492 122.820 0.233 0.000 2.406 47 A HA 0.613 4.933 4.320 -0.001 0.000 0.243 47 A C 0.688 178.437 177.584 0.276 0.000 1.082 47 A CA 0.996 53.241 52.037 0.346 0.000 0.786 47 A CB 0.449 19.654 19.000 0.341 0.000 1.029 47 A HN 1.343 nan 8.150 nan 0.000 0.495 48 Y N 0.939 121.346 120.300 0.179 0.000 2.396 48 Y HA 0.452 5.002 4.550 -0.001 0.000 0.292 48 Y C 0.964 176.888 175.900 0.041 0.000 1.128 48 Y CA 0.915 59.042 58.100 0.046 0.000 1.194 48 Y CB 0.123 38.546 38.460 -0.061 0.000 1.124 48 Y HN 0.828 nan 8.280 nan 0.000 0.543 49 G N 0.403 109.247 108.800 0.073 0.000 2.687 49 G HA2 0.474 4.434 3.960 -0.001 0.000 0.291 49 G HA3 0.474 4.434 3.960 -0.001 0.000 0.291 49 G C -2.238 172.782 174.900 0.200 0.000 1.420 49 G CA -0.650 44.440 45.100 -0.017 0.000 0.796 49 G HN 0.175 nan 8.290 nan 0.000 0.485 50 I N 0.129 120.811 120.570 0.188 0.000 2.828 50 I HA 0.768 4.938 4.170 -0.001 0.000 0.302 50 I C -0.078 176.247 176.117 0.347 0.000 1.101 50 I CA -0.696 60.789 61.300 0.310 0.000 1.031 50 I CB 2.577 40.761 38.000 0.308 0.000 1.231 50 I HN 0.861 nan 8.210 nan 0.000 0.427 51 T N 2.551 117.339 114.554 0.390 0.000 2.901 51 T HA 0.788 5.137 4.350 -0.001 0.000 0.293 51 T C -0.820 174.210 174.700 0.550 0.000 1.084 51 T CA -0.568 61.731 62.100 0.331 0.000 1.008 51 T CB 1.962 70.923 68.868 0.155 0.000 1.170 51 T HN 0.577 nan 8.240 nan 0.000 0.509 52 F N -1.772 118.382 119.950 0.339 0.000 2.741 52 F HA 0.751 5.278 4.527 -0.001 0.000 0.313 52 F C -1.293 174.580 175.800 0.121 0.000 1.153 52 F CA -1.493 56.741 58.000 0.390 0.000 0.931 52 F CB 0.689 39.809 39.000 0.200 0.000 1.335 52 F HN 0.729 nan 8.300 nan 0.000 0.460 53 H N 1.031 120.293 119.070 0.321 0.000 2.463 53 H HA 0.245 4.800 4.556 -0.001 0.000 0.332 53 H C 0.330 175.822 175.328 0.273 0.000 1.127 53 H CA 0.267 56.354 56.048 0.066 0.000 1.238 53 H CB 1.343 31.083 29.762 -0.037 0.000 1.478 53 H HN 0.692 nan 8.280 nan 0.000 0.499 54 D N 1.712 122.279 120.400 0.278 0.000 2.157 54 D HA -0.271 4.369 4.640 -0.001 0.000 0.191 54 D C 0.528 176.962 176.300 0.223 0.000 1.004 54 D CA 1.773 55.946 54.000 0.288 0.000 0.854 54 D CB -0.440 40.456 40.800 0.158 0.000 0.936 54 D HN 0.636 nan 8.370 nan 0.000 0.446 55 N N 0.190 118.994 118.700 0.175 0.000 2.515 55 N HA -0.036 4.704 4.740 -0.001 0.000 0.185 55 N C 0.795 176.397 175.510 0.153 0.000 1.109 55 N CA 0.498 53.636 53.050 0.147 0.000 0.903 55 N CB 0.179 38.760 38.487 0.157 0.000 0.969 55 N HN 0.178 nan 8.380 nan 0.000 0.450 56 D N 0.621 121.156 120.400 0.225 0.000 2.117 56 D HA -0.096 4.543 4.640 -0.001 0.000 0.198 56 D C 1.746 178.110 176.300 0.107 0.000 0.982 56 D CA 0.783 54.932 54.000 0.248 0.000 0.828 56 D CB 0.032 41.090 40.800 0.431 0.000 0.967 56 D HN 0.183 nan 8.370 nan 0.000 0.464 57 L N 0.049 121.267 121.223 -0.008 0.000 2.187 57 L HA 0.212 4.552 4.340 -0.001 0.000 0.197 57 L C 0.491 177.298 176.870 -0.104 0.000 1.090 57 L CA 0.838 55.553 54.840 -0.209 0.000 0.781 57 L CB 0.071 41.743 42.059 -0.645 0.000 0.956 57 L HN -0.168 nan 8.230 nan 0.000 0.463 58 I N 1.195 121.736 120.570 -0.049 0.000 2.307 58 I HA 0.274 4.443 4.170 -0.001 0.000 0.289 58 I C -2.119 174.025 176.117 0.045 0.000 1.021 58 I CA -2.028 59.267 61.300 -0.009 0.000 1.224 58 I CB 0.975 38.965 38.000 -0.016 0.000 1.376 58 I HN 0.056 nan 8.210 nan 0.000 0.470 59 P HA -0.077 nan 4.420 nan 0.000 0.266 59 P C 0.591 177.976 177.300 0.141 0.000 1.186 59 P CA 0.128 63.297 63.100 0.114 0.000 0.767 59 P CB 0.558 32.316 31.700 0.097 0.000 0.820 60 F N 2.938 122.928 119.950 0.066 0.000 2.065 60 F HA -0.267 4.259 4.527 -0.000 0.000 0.298 60 F C 1.776 177.613 175.800 0.062 0.000 1.112 60 F CA 2.443 60.492 58.000 0.082 0.000 1.212 60 F CB -0.173 38.899 39.000 0.120 0.000 0.975 60 F HN 0.351 nan 8.300 nan 0.000 0.476 61 D N 0.375 120.953 120.400 0.297 0.000 2.340 61 D HA 0.094 4.734 4.640 -0.001 0.000 0.220 61 D C 0.741 177.082 176.300 0.068 0.000 1.039 61 D CA 0.541 54.639 54.000 0.164 0.000 0.866 61 D CB -1.183 39.733 40.800 0.193 0.000 0.913 61 D HN 0.264 nan 8.370 nan 0.000 0.523 62 A N 1.101 123.951 122.820 0.051 0.000 2.616 62 A HA 0.286 4.606 4.320 -0.001 0.000 0.234 62 A C 1.081 178.669 177.584 0.006 0.000 1.024 62 A CA 0.746 52.798 52.037 0.026 0.000 0.758 62 A CB -0.374 18.635 19.000 0.015 0.000 0.939 62 A HN 0.469 nan 8.150 nan 0.000 0.510 63 T N -0.325 114.235 114.554 0.009 0.000 2.770 63 T HA 0.547 4.897 4.350 -0.001 0.000 0.281 63 T C 1.434 176.132 174.700 -0.003 0.000 0.981 63 T CA 0.078 62.179 62.100 0.001 0.000 0.955 63 T CB 0.904 69.776 68.868 0.007 0.000 1.060 63 T HN 1.397 nan 8.240 nan 0.000 0.531 64 A N 0.497 123.314 122.820 -0.005 0.000 1.898 64 A HA 0.247 4.566 4.320 -0.001 0.000 0.216 64 A C 2.679 180.265 177.584 0.004 0.000 1.181 64 A CA 1.833 53.868 52.037 -0.004 0.000 0.620 64 A CB -1.634 17.364 19.000 -0.003 0.000 0.819 64 A HN 1.222 nan 8.150 nan 0.000 0.442 65 A N 0.196 123.020 122.820 0.006 0.000 1.851 65 A HA -0.221 4.099 4.320 -0.001 0.000 0.216 65 A C 1.889 179.480 177.584 0.011 0.000 1.195 65 A CA 1.792 53.834 52.037 0.009 0.000 0.622 65 A CB -0.806 18.200 19.000 0.010 0.000 0.831 65 A HN 0.628 nan 8.150 nan 0.000 0.444 66 E N -0.823 119.384 120.200 0.010 0.000 2.049 66 E HA -0.285 4.065 4.350 -0.001 0.000 0.198 66 E C 2.287 178.892 176.600 0.009 0.000 1.007 66 E CA 1.549 57.957 56.400 0.012 0.000 0.809 66 E CB -0.276 29.433 29.700 0.015 0.000 0.749 66 E HN 0.618 nan 8.360 nan 0.000 0.450 67 R N 1.019 121.521 120.500 0.004 0.000 2.096 67 R HA -0.202 4.138 4.340 -0.001 0.000 0.240 67 R C 2.119 178.424 176.300 0.007 0.000 1.139 67 R CA 1.754 57.854 56.100 0.000 0.000 0.952 67 R CB 0.001 30.298 30.300 -0.005 0.000 0.854 67 R HN 0.128 nan 8.270 nan 0.000 0.436 68 E N 0.563 120.771 120.200 0.013 0.000 2.150 68 E HA -0.206 4.144 4.350 -0.001 0.000 0.193 68 E C 1.751 178.366 176.600 0.025 0.000 0.985 68 E CA 0.750 57.162 56.400 0.021 0.000 0.814 68 E CB -0.175 29.537 29.700 0.021 0.000 0.752 68 E HN 0.335 nan 8.360 nan 0.000 0.466 69 K N 1.251 121.664 120.400 0.022 0.000 1.984 69 K HA -0.100 4.220 4.320 -0.001 0.000 0.209 69 K C 2.304 178.924 176.600 0.033 0.000 1.046 69 K CA 0.789 57.091 56.287 0.026 0.000 0.934 69 K CB -0.318 32.196 32.500 0.022 0.000 0.717 69 K HN 0.072 nan 8.250 nan 0.000 0.438 70 I N 1.543 122.127 120.570 0.023 0.000 2.118 70 I HA -0.348 3.821 4.170 -0.001 0.000 0.241 70 I C 2.412 178.550 176.117 0.035 0.000 1.070 70 I CA 1.323 62.634 61.300 0.017 0.000 1.327 70 I CB -0.282 37.706 38.000 -0.019 0.000 1.034 70 I HN 0.153 nan 8.210 nan 0.000 0.405 71 L N 0.220 121.460 121.223 0.027 0.000 2.131 71 L HA -0.125 4.215 4.340 -0.001 0.000 0.210 71 L C 2.639 179.570 176.870 0.101 0.000 1.092 71 L CA 1.315 56.194 54.840 0.066 0.000 0.759 71 L CB -1.097 40.991 42.059 0.048 0.000 0.903 71 L HN 0.363 nan 8.230 nan 0.000 0.435 72 G N -0.239 108.603 108.800 0.070 0.000 2.421 72 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.216 72 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.216 72 G C 1.131 176.071 174.900 0.066 0.000 1.171 72 G CA 0.753 45.888 45.100 0.059 0.000 0.775 72 G HN 0.271 nan 8.290 nan 0.000 0.543 73 D N -0.056 120.392 120.400 0.079 0.000 2.104 73 D HA -0.102 4.538 4.640 -0.001 0.000 0.194 73 D C 1.981 178.352 176.300 0.119 0.000 0.994 73 D CA 0.650 54.703 54.000 0.088 0.000 0.830 73 D CB -0.365 40.489 40.800 0.091 0.000 0.959 73 D HN 0.311 nan 8.370 nan 0.000 0.452 74 F N 1.315 121.251 119.950 -0.022 0.000 2.206 74 F HA -0.042 4.485 4.527 -0.001 0.000 0.298 74 F C 1.844 177.626 175.800 -0.030 0.000 1.090 74 F CA 1.099 59.074 58.000 -0.041 0.000 1.323 74 F CB -0.158 38.784 39.000 -0.097 0.000 1.028 74 F HN -0.104 nan 8.300 nan 0.000 0.492 75 N N -0.364 118.386 118.700 0.084 0.000 2.244 75 N HA -0.217 4.523 4.740 -0.001 0.000 0.183 75 N C 1.681 177.154 175.510 -0.062 0.000 1.016 75 N CA 0.837 53.884 53.050 -0.005 0.000 0.866 75 N CB -0.196 38.323 38.487 0.053 0.000 0.980 75 N HN 0.270 nan 8.380 nan 0.000 0.430 76 Q N 1.515 121.295 119.800 -0.033 0.000 2.002 76 Q HA -0.087 4.253 4.340 -0.001 0.000 0.204 76 Q C 2.020 177.978 176.000 -0.070 0.000 0.988 76 Q CA 2.031 57.818 55.803 -0.027 0.000 0.843 76 Q CB -0.516 28.228 28.738 0.010 0.000 0.908 76 Q HN 0.355 nan 8.270 nan 0.000 0.420 77 A N 0.392 123.145 122.820 -0.112 0.000 1.892 77 A HA -0.197 4.123 4.320 -0.001 0.000 0.218 77 A C 2.221 179.594 177.584 -0.350 0.000 1.188 77 A CA 1.729 53.629 52.037 -0.227 0.000 0.631 77 A CB -1.027 17.821 19.000 -0.253 0.000 0.822 77 A HN 0.486 nan 8.150 nan 0.000 0.447 78 L N -1.043 119.956 121.223 -0.373 0.000 2.012 78 L HA -0.248 4.091 4.340 -0.001 0.000 0.210 78 L C 3.159 179.909 176.870 -0.201 0.000 1.073 78 L CA 1.288 55.933 54.840 -0.324 0.000 0.748 78 L CB -0.660 41.212 42.059 -0.311 0.000 0.891 78 L HN 0.494 nan 8.230 nan 0.000 0.431 79 A N -0.132 122.602 122.820 -0.144 0.000 1.877 79 A HA -0.230 4.090 4.320 -0.001 0.000 0.216 79 A C 1.914 179.448 177.584 -0.084 0.000 1.186 79 A CA 1.959 53.943 52.037 -0.089 0.000 0.620 79 A CB -0.570 18.398 19.000 -0.053 0.000 0.822 79 A HN 0.363 nan 8.150 nan 0.000 0.443 80 D N -0.298 120.052 120.400 -0.083 0.000 2.104 80 D HA -0.136 4.504 4.640 -0.001 0.000 0.194 80 D C 2.276 178.524 176.300 -0.086 0.000 0.994 80 D CA 2.341 56.312 54.000 -0.048 0.000 0.830 80 D CB -0.674 40.148 40.800 0.036 0.000 0.959 80 D HN 0.632 nan 8.370 nan 0.000 0.452 81 T N -3.575 110.869 114.554 -0.182 0.000 3.035 81 T HA 0.276 4.626 4.350 -0.001 0.000 0.259 81 T C 1.727 176.351 174.700 -0.127 0.000 1.078 81 T CA 1.011 63.004 62.100 -0.178 0.000 1.132 81 T CB 0.390 69.071 68.868 -0.312 0.000 0.900 81 T HN 0.256 nan 8.240 nan 0.000 0.480 82 G N 1.188 109.909 108.800 -0.131 0.000 2.157 82 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.239 82 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.239 82 G C -0.073 174.737 174.900 -0.150 0.000 0.982 82 G CA -0.013 45.021 45.100 -0.110 0.000 0.650 82 G HN 0.604 nan 8.290 nan 0.000 0.527 83 L N 0.168 121.281 121.223 -0.183 0.000 2.417 83 L HA 0.450 4.790 4.340 -0.001 0.000 0.268 83 L C 0.918 177.654 176.870 -0.224 0.000 1.158 83 L CA -0.149 54.563 54.840 -0.212 0.000 0.819 83 L CB 0.858 42.810 42.059 -0.178 0.000 1.112 83 L HN 0.090 nan 8.230 nan 0.000 0.458 84 K N 1.230 121.442 120.400 -0.313 0.000 2.106 84 K HA 0.502 4.822 4.320 -0.001 0.000 0.246 84 K C -0.907 175.614 176.600 -0.131 0.000 0.987 84 K CA -0.699 55.428 56.287 -0.267 0.000 0.904 84 K CB 1.990 34.204 32.500 -0.477 0.000 1.071 84 K HN 0.226 nan 8.250 nan 0.000 0.453 85 V N 3.769 123.671 119.914 -0.020 0.000 2.235 85 V HA 0.140 4.260 4.120 -0.001 0.000 0.266 85 V C -2.042 174.075 176.094 0.039 0.000 1.055 85 V CA -1.247 61.107 62.300 0.090 0.000 0.844 85 V CB 0.797 32.750 31.823 0.218 0.000 1.097 85 V HN 0.683 nan 8.190 nan 0.000 0.453 86 P HA 0.040 nan 4.420 nan 0.000 0.222 86 P C 0.343 177.627 177.300 -0.027 0.000 1.153 86 P CA 0.896 64.021 63.100 0.042 0.000 0.798 86 P CB 0.492 32.272 31.700 0.134 0.000 0.796 87 M N -0.543 119.002 119.600 -0.092 0.000 2.531 87 M HA 0.420 4.900 4.480 -0.001 0.000 0.286 87 M C -2.064 174.072 176.300 -0.274 0.000 1.232 87 M CA -0.965 54.194 55.300 -0.234 0.000 0.877 87 M CB 2.668 34.985 32.600 -0.472 0.000 1.726 87 M HN -0.416 nan 8.290 nan 0.000 0.463 88 V N 1.684 121.381 119.914 -0.362 0.000 2.888 88 V HA 0.738 4.858 4.120 -0.001 0.000 0.309 88 V C -0.568 175.150 176.094 -0.627 0.000 1.114 88 V CA -0.440 61.526 62.300 -0.556 0.000 0.940 88 V CB 2.364 33.893 31.823 -0.490 0.000 1.021 88 V HN 0.988 nan 8.190 nan 0.000 0.426 89 T N 1.880 116.045 114.554 -0.648 0.000 2.865 89 T HA 0.674 5.024 4.350 -0.001 0.000 0.294 89 T C -0.741 173.725 174.700 -0.390 0.000 1.119 89 T CA -0.206 61.481 62.100 -0.689 0.000 1.007 89 T CB 2.044 70.530 68.868 -0.637 0.000 1.225 89 T HN 0.753 nan 8.240 nan 0.000 0.515 90 T N 3.151 117.562 114.554 -0.238 0.000 2.855 90 T HA 0.450 4.799 4.350 -0.001 0.000 0.281 90 T C -0.314 174.377 174.700 -0.015 0.000 1.007 90 T CA -0.797 61.266 62.100 -0.061 0.000 1.009 90 T CB 1.013 69.859 68.868 -0.038 0.000 0.983 90 T HN 0.535 nan 8.240 nan 0.000 0.455 91 N N 2.941 121.546 118.700 -0.159 0.000 2.469 91 N HA 0.181 4.921 4.740 -0.001 0.000 0.239 91 N C -0.495 174.587 175.510 -0.714 0.000 1.053 91 N CA -0.375 52.286 53.050 -0.647 0.000 0.937 91 N CB 0.072 38.142 38.487 -0.695 0.000 1.163 91 N HN 0.577 nan 8.380 nan 0.000 0.509 92 L N 4.535 125.282 121.223 -0.794 0.000 3.108 92 L HA 0.283 4.622 4.340 -0.001 0.000 0.251 92 L C -0.009 176.415 176.870 -0.744 0.000 1.315 92 L CA -0.163 53.977 54.840 -1.165 0.000 1.048 92 L CB -0.421 41.097 42.059 -0.901 0.000 1.432 92 L HN 0.498 nan 8.230 nan 0.000 0.543 93 F N -5.447 114.331 119.950 -0.286 0.000 2.897 93 F HA 0.238 4.764 4.527 -0.001 0.000 0.377 93 F C 1.646 177.496 175.800 0.084 0.000 0.917 93 F CA -0.215 57.733 58.000 -0.086 0.000 1.079 93 F CB -0.253 38.639 39.000 -0.181 0.000 1.068 93 F HN -0.135 nan 8.300 nan 0.000 0.581 94 S N -0.683 114.993 115.700 -0.039 0.000 2.388 94 S HA -0.028 4.442 4.470 -0.001 0.000 0.223 94 S C 0.528 175.176 174.600 0.081 0.000 1.034 94 S CA 0.590 58.843 58.200 0.089 0.000 0.963 94 S CB -0.611 62.594 63.200 0.008 0.000 0.827 94 S HN 0.521 nan 8.310 nan 0.000 0.481 95 H N 3.061 122.147 119.070 0.027 0.000 2.815 95 H HA 0.135 4.691 4.556 -0.000 0.000 0.350 95 H C -1.934 173.329 175.328 -0.109 0.000 1.080 95 H CA -1.195 54.750 56.048 -0.173 0.000 1.433 95 H CB 0.750 30.229 29.762 -0.472 0.000 1.432 95 H HN -0.108 nan 8.280 nan 0.000 0.592 96 P HA -0.240 nan 4.420 nan 0.000 0.218 96 P C 1.599 178.855 177.300 -0.074 0.000 1.146 96 P CA 0.927 63.910 63.100 -0.195 0.000 0.820 96 P CB 0.125 31.653 31.700 -0.287 0.000 0.778 97 V N -1.140 118.773 119.914 -0.001 0.000 2.380 97 V HA -0.225 3.895 4.120 -0.001 0.000 0.251 97 V C 1.480 177.456 176.094 -0.198 0.000 1.063 97 V CA 1.740 63.949 62.300 -0.151 0.000 1.055 97 V CB -0.971 30.628 31.823 -0.374 0.000 0.657 97 V HN 0.043 nan 8.190 nan 0.000 0.455 98 F N 0.858 120.890 119.950 0.137 0.000 2.676 98 F HA 0.125 4.652 4.527 -0.001 0.000 0.300 98 F C 1.992 177.817 175.800 0.042 0.000 1.160 98 F CA 0.218 58.272 58.000 0.090 0.000 1.401 98 F CB -0.274 38.772 39.000 0.076 0.000 1.037 98 F HN 0.258 nan 8.300 nan 0.000 0.522 99 K N -0.205 120.278 120.400 0.138 0.000 2.209 99 K HA -0.217 4.103 4.320 -0.001 0.000 0.204 99 K C 0.831 177.466 176.600 0.059 0.000 1.048 99 K CA 1.970 58.301 56.287 0.074 0.000 0.940 99 K CB -0.156 32.361 32.500 0.028 0.000 0.729 99 K HN 0.181 nan 8.250 nan 0.000 0.451 100 D N 0.312 120.762 120.400 0.082 0.000 2.440 100 D HA 0.203 4.842 4.640 -0.001 0.000 0.216 100 D C 0.044 176.394 176.300 0.083 0.000 1.150 100 D CA 0.672 54.710 54.000 0.064 0.000 0.832 100 D CB 0.898 41.742 40.800 0.073 0.000 0.992 100 D HN 0.489 nan 8.370 nan 0.000 0.502 101 G N -1.850 107.021 108.800 0.119 0.000 2.408 101 G HA2 0.235 4.195 3.960 -0.001 0.000 0.682 101 G HA3 0.235 4.195 3.960 -0.001 0.000 0.682 101 G C 0.476 175.524 174.900 0.247 0.000 1.303 101 G CA -0.326 44.838 45.100 0.107 0.000 0.966 101 G HN 0.296 nan 8.290 nan 0.000 0.560 102 G N -1.401 107.474 108.800 0.124 0.000 2.534 102 G HA2 0.448 4.408 3.960 -0.001 0.000 0.220 102 G HA3 0.448 4.408 3.960 -0.001 0.000 0.220 102 G C 1.381 176.465 174.900 0.307 0.000 1.699 102 G CA 1.084 46.298 45.100 0.191 0.000 0.769 102 G HN 0.520 nan 8.290 nan 0.000 0.632 103 F N 2.344 122.325 119.950 0.053 0.000 2.216 103 F HA 0.030 4.557 4.527 -0.000 0.000 0.300 103 F C 2.667 178.521 175.800 0.089 0.000 1.085 103 F CA 1.427 59.468 58.000 0.069 0.000 1.326 103 F CB -0.873 38.158 39.000 0.052 0.000 1.027 103 F HN 0.268 nan 8.300 nan 0.000 0.497 104 T N -3.433 111.292 114.554 0.285 0.000 3.269 104 T HA 0.250 4.600 4.350 -0.001 0.000 0.269 104 T C 0.462 175.287 174.700 0.208 0.000 0.993 104 T CA -0.242 61.999 62.100 0.235 0.000 0.909 104 T CB -0.289 68.749 68.868 0.283 0.000 1.115 104 T HN -0.020 nan 8.240 nan 0.000 0.543 105 S N 0.906 116.725 115.700 0.198 0.000 2.579 105 S HA 0.197 4.667 4.470 -0.001 0.000 0.275 105 S C 1.331 176.015 174.600 0.141 0.000 1.345 105 S CA -0.505 57.797 58.200 0.170 0.000 1.031 105 S CB 0.332 63.645 63.200 0.189 0.000 0.892 105 S HN 0.475 nan 8.310 nan 0.000 0.529 106 N N 1.965 120.736 118.700 0.118 0.000 2.270 106 N HA -0.023 4.716 4.740 -0.001 0.000 0.181 106 N C 0.139 175.699 175.510 0.083 0.000 1.016 106 N CA 0.601 53.708 53.050 0.096 0.000 0.870 106 N CB -0.245 38.293 38.487 0.085 0.000 0.979 106 N HN 0.677 nan 8.380 nan 0.000 0.431 107 D N 0.628 121.079 120.400 0.084 0.000 2.348 107 D HA 0.005 4.644 4.640 -0.001 0.000 0.253 107 D C 1.010 177.363 176.300 0.088 0.000 1.161 107 D CA -0.058 53.986 54.000 0.073 0.000 0.876 107 D CB 1.026 41.863 40.800 0.061 0.000 1.160 107 D HN 0.050 nan 8.370 nan 0.000 0.459 108 R N 2.380 122.923 120.500 0.072 0.000 2.115 108 R HA -0.134 4.205 4.340 -0.001 0.000 0.226 108 R C 2.072 178.423 176.300 0.085 0.000 1.100 108 R CA 1.503 57.647 56.100 0.074 0.000 0.980 108 R CB 0.069 30.400 30.300 0.053 0.000 0.875 108 R HN 0.546 nan 8.270 nan 0.000 0.445 109 S N 0.404 116.149 115.700 0.075 0.000 2.355 109 S HA -0.110 4.360 4.470 -0.001 0.000 0.222 109 S C 2.074 176.752 174.600 0.130 0.000 1.031 109 S CA 1.020 59.268 58.200 0.080 0.000 0.993 109 S CB -0.476 62.750 63.200 0.044 0.000 0.859 109 S HN 0.332 nan 8.310 nan 0.000 0.453 110 I N 2.153 122.802 120.570 0.132 0.000 2.163 110 I HA -0.232 3.938 4.170 -0.001 0.000 0.243 110 I C 3.075 179.365 176.117 0.287 0.000 1.085 110 I CA 1.592 63.016 61.300 0.207 0.000 1.347 110 I CB -0.457 37.631 38.000 0.146 0.000 1.044 110 I HN 0.302 nan 8.210 nan 0.000 0.408 111 R N 0.565 121.201 120.500 0.225 0.000 2.103 111 R HA -0.184 4.155 4.340 -0.001 0.000 0.242 111 R C 2.446 178.873 176.300 0.212 0.000 1.142 111 R CA 1.397 57.634 56.100 0.229 0.000 0.960 111 R CB -0.446 29.950 30.300 0.159 0.000 0.858 111 R HN 0.436 nan 8.270 nan 0.000 0.439 112 R N -0.125 120.480 120.500 0.175 0.000 2.073 112 R HA -0.135 4.205 4.340 -0.001 0.000 0.234 112 R C 2.214 178.644 176.300 0.216 0.000 1.134 112 R CA 1.652 57.841 56.100 0.148 0.000 0.952 112 R CB -0.495 29.878 30.300 0.120 0.000 0.850 112 R HN 0.221 nan 8.270 nan 0.000 0.433 113 F N 1.512 121.536 119.950 0.123 0.000 2.095 113 F HA -0.228 4.298 4.527 -0.001 0.000 0.298 113 F C 2.354 178.298 175.800 0.239 0.000 1.104 113 F CA 1.477 59.563 58.000 0.143 0.000 1.232 113 F CB -0.207 38.854 39.000 0.101 0.000 0.987 113 F HN 0.019 nan 8.300 nan 0.000 0.475 114 A N 0.525 123.482 122.820 0.230 0.000 1.883 114 A HA -0.235 4.085 4.320 -0.001 0.000 0.217 114 A C 2.071 179.757 177.584 0.170 0.000 1.186 114 A CA 1.953 54.115 52.037 0.208 0.000 0.624 114 A CB -1.317 17.918 19.000 0.391 0.000 0.822 114 A HN 0.532 nan 8.150 nan 0.000 0.444 115 L N -0.431 120.931 121.223 0.232 0.000 2.056 115 L HA -0.007 4.333 4.340 -0.001 0.000 0.207 115 L C 2.691 179.582 176.870 0.034 0.000 1.078 115 L CA 2.094 57.036 54.840 0.170 0.000 0.749 115 L CB -0.824 41.231 42.059 -0.006 0.000 0.901 115 L HN 0.361 nan 8.230 nan 0.000 0.433 116 A N -0.299 122.520 122.820 -0.001 0.000 1.873 116 A HA -0.325 3.995 4.320 -0.001 0.000 0.218 116 A C 2.464 180.058 177.584 0.016 0.000 1.193 116 A CA 2.246 54.276 52.037 -0.011 0.000 0.629 116 A CB -0.779 18.270 19.000 0.082 0.000 0.826 116 A HN 0.503 nan 8.150 nan 0.000 0.447 117 K N -0.547 119.783 120.400 -0.117 0.000 2.113 117 K HA -0.128 4.192 4.320 -0.001 0.000 0.208 117 K C 1.777 178.373 176.600 -0.006 0.000 1.047 117 K CA 1.695 57.892 56.287 -0.148 0.000 0.928 117 K CB -0.251 32.009 32.500 -0.400 0.000 0.716 117 K HN 0.273 nan 8.250 nan 0.000 0.446 118 V N 1.303 121.241 119.914 0.041 0.000 2.323 118 V HA -0.221 3.899 4.120 -0.001 0.000 0.244 118 V C 2.272 178.378 176.094 0.020 0.000 1.041 118 V CA 1.453 63.832 62.300 0.131 0.000 1.025 118 V CB -0.337 31.641 31.823 0.258 0.000 0.656 118 V HN 0.299 nan 8.190 nan 0.000 0.451 119 L N -0.602 120.556 121.223 -0.110 0.000 1.990 119 L HA -0.270 4.070 4.340 -0.001 0.000 0.213 119 L C 2.546 179.278 176.870 -0.230 0.000 1.072 119 L CA 2.217 56.860 54.840 -0.328 0.000 0.755 119 L CB -0.873 40.841 42.059 -0.574 0.000 0.889 119 L HN 0.405 nan 8.230 nan 0.000 0.432 120 H N -1.127 117.895 119.070 -0.079 0.000 2.353 120 H HA -0.202 4.354 4.556 -0.001 0.000 0.298 120 H C 2.167 177.511 175.328 0.026 0.000 1.103 120 H CA 1.848 57.889 56.048 -0.011 0.000 1.293 120 H CB -0.061 29.685 29.762 -0.026 0.000 1.372 120 H HN 0.272 nan 8.280 nan 0.000 0.501 121 N N 0.402 119.191 118.700 0.148 0.000 2.223 121 N HA -0.108 4.631 4.740 -0.001 0.000 0.185 121 N C 1.568 177.141 175.510 0.104 0.000 1.016 121 N CA 0.824 53.978 53.050 0.173 0.000 0.863 121 N CB -0.103 38.538 38.487 0.256 0.000 0.983 121 N HN 0.344 nan 8.380 nan 0.000 0.429 122 I N 0.206 120.717 120.570 -0.099 0.000 2.226 122 I HA -0.249 3.921 4.170 -0.001 0.000 0.245 122 I C 1.464 177.478 176.117 -0.172 0.000 1.100 122 I CA 1.052 62.187 61.300 -0.274 0.000 1.374 122 I CB -0.432 37.456 38.000 -0.187 0.000 1.057 122 I HN 0.151 nan 8.210 nan 0.000 0.413 123 D N 1.088 121.493 120.400 0.008 0.000 2.103 123 D HA -0.212 4.428 4.640 -0.001 0.000 0.190 123 D C 2.058 178.317 176.300 -0.069 0.000 0.997 123 D CA 1.314 55.310 54.000 -0.006 0.000 0.833 123 D CB -0.507 40.392 40.800 0.165 0.000 0.961 123 D HN 0.178 nan 8.370 nan 0.000 0.447 124 L N 0.917 122.160 121.223 0.034 0.000 2.012 124 L HA -0.167 4.173 4.340 -0.001 0.000 0.210 124 L C 2.184 179.080 176.870 0.043 0.000 1.073 124 L CA 2.231 57.115 54.840 0.074 0.000 0.748 124 L CB -0.768 41.378 42.059 0.146 0.000 0.891 124 L HN 0.010 nan 8.230 nan 0.000 0.431 125 A N -0.440 122.392 122.820 0.021 0.000 1.908 125 A HA -0.197 4.122 4.320 -0.001 0.000 0.218 125 A C 2.466 179.996 177.584 -0.091 0.000 1.181 125 A CA 2.205 54.246 52.037 0.007 0.000 0.627 125 A CB -1.315 17.759 19.000 0.125 0.000 0.818 125 A HN 0.634 nan 8.150 nan 0.000 0.445 126 A N 0.520 123.172 122.820 -0.281 0.000 1.877 126 A HA -0.193 4.127 4.320 -0.001 0.000 0.216 126 A C 2.018 179.481 177.584 -0.202 0.000 1.186 126 A CA 1.961 53.741 52.037 -0.429 0.000 0.620 126 A CB -0.701 17.571 19.000 -1.214 0.000 0.822 126 A HN 0.816 nan 8.150 nan 0.000 0.443 127 E N -0.768 119.356 120.200 -0.127 0.000 2.110 127 E HA -0.186 4.163 4.350 -0.001 0.000 0.193 127 E C 1.765 178.380 176.600 0.026 0.000 0.988 127 E CA 1.514 57.901 56.400 -0.021 0.000 0.804 127 E CB -0.345 29.365 29.700 0.017 0.000 0.745 127 E HN 0.462 nan 8.360 nan 0.000 0.458 128 M N 0.116 119.753 119.600 0.061 0.000 2.460 128 M HA 0.069 4.548 4.480 -0.001 0.000 0.263 128 M C 1.430 177.770 176.300 0.065 0.000 1.071 128 M CA 1.382 56.750 55.300 0.113 0.000 1.096 128 M CB -0.403 32.319 32.600 0.203 0.000 1.408 128 M HN 0.530 nan 8.290 nan 0.000 0.463 129 G N 0.899 109.710 108.800 0.019 0.000 2.149 129 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.235 129 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.235 129 G C 0.250 175.153 174.900 0.005 0.000 1.018 129 G CA 0.171 45.274 45.100 0.005 0.000 0.728 129 G HN 0.787 nan 8.290 nan 0.000 0.508 130 A N -0.133 122.688 122.820 0.001 0.000 2.462 130 A HA 0.609 4.929 4.320 -0.001 0.000 0.243 130 A C 1.251 178.836 177.584 0.001 0.000 1.076 130 A CA 0.986 53.022 52.037 -0.001 0.000 0.773 130 A CB 0.275 19.268 19.000 -0.013 0.000 1.010 130 A HN 0.978 nan 8.150 nan 0.000 0.493 131 E N 1.091 121.294 120.200 0.006 0.000 2.166 131 E HA 0.066 4.416 4.350 -0.001 0.000 0.192 131 E C 0.056 176.666 176.600 0.015 0.000 0.967 131 E CA 0.919 57.323 56.400 0.006 0.000 0.840 131 E CB -0.006 29.699 29.700 0.008 0.000 0.795 131 E HN 0.483 nan 8.360 nan 0.000 0.470 132 T N 0.453 115.009 114.554 0.003 0.000 2.856 132 T HA 0.433 4.783 4.350 -0.001 0.000 0.283 132 T C -1.480 173.241 174.700 0.034 0.000 1.008 132 T CA -0.640 61.471 62.100 0.018 0.000 0.997 132 T CB 1.410 70.237 68.868 -0.068 0.000 0.992 132 T HN 0.093 nan 8.240 nan 0.000 0.454 133 F N 3.156 123.085 119.950 -0.034 0.000 2.382 133 F HA 0.574 5.101 4.527 -0.000 0.000 0.361 133 F C -0.572 175.222 175.800 -0.010 0.000 1.109 133 F CA -0.828 57.149 58.000 -0.038 0.000 1.031 133 F CB 0.705 39.711 39.000 0.010 0.000 1.234 133 F HN 0.281 nan 8.300 nan 0.000 0.445 134 V N 7.090 126.716 119.914 -0.481 0.000 2.567 134 V HA 0.348 4.468 4.120 -0.001 0.000 0.289 134 V C 0.071 175.980 176.094 -0.309 0.000 1.049 134 V CA -0.428 61.710 62.300 -0.270 0.000 0.969 134 V CB 1.656 33.334 31.823 -0.241 0.000 0.995 134 V HN 0.699 nan 8.190 nan 0.000 0.471 135 M N 4.852 124.415 119.600 -0.060 0.000 2.134 135 M HA 0.323 4.803 4.480 -0.001 0.000 0.310 135 M C -1.454 174.892 176.300 0.077 0.000 0.966 135 M CA -0.216 55.066 55.300 -0.030 0.000 0.922 135 M CB 1.848 34.469 32.600 0.035 0.000 1.537 135 M HN 0.800 nan 8.290 nan 0.000 0.424 136 W N 4.123 125.362 121.300 -0.101 0.000 2.296 136 W HA 0.636 5.296 4.660 -0.001 0.000 0.316 136 W C -0.176 176.282 176.519 -0.102 0.000 1.022 136 W CA -1.011 56.292 57.345 -0.071 0.000 1.324 136 W CB 1.164 30.589 29.460 -0.058 0.000 1.227 136 W HN 0.706 nan 8.180 nan 0.000 0.409 137 G N 3.678 112.149 108.800 -0.549 0.000 3.209 137 G HA2 0.313 4.272 3.960 -0.001 0.000 0.274 137 G HA3 0.313 4.272 3.960 -0.001 0.000 0.274 137 G C 0.875 175.190 174.900 -0.974 0.000 0.850 137 G CA -0.017 44.698 45.100 -0.642 0.000 1.907 137 G HN 0.859 nan 8.290 nan 0.000 0.591 138 G N 1.090 108.898 108.800 -1.654 0.000 2.509 138 G HA2 -0.098 3.862 3.960 -0.001 0.000 0.218 138 G HA3 -0.098 3.862 3.960 -0.001 0.000 0.218 138 G C 1.572 176.041 174.900 -0.719 0.000 1.124 138 G CA 0.025 44.153 45.100 -1.621 0.000 0.776 138 G HN 0.447 nan 8.290 nan 0.000 0.547 139 R N 0.304 120.504 120.500 -0.500 0.000 2.432 139 R HA 0.127 4.467 4.340 -0.001 0.000 0.260 139 R C -0.377 175.782 176.300 -0.236 0.000 0.935 139 R CA -0.022 55.922 56.100 -0.259 0.000 1.080 139 R CB 0.530 30.772 30.300 -0.096 0.000 1.155 139 R HN 0.254 nan 8.270 nan 0.000 0.531 140 E N 1.420 121.440 120.200 -0.300 0.000 2.070 140 E HA 0.423 4.772 4.350 -0.001 0.000 0.282 140 E C 0.663 176.886 176.600 -0.628 0.000 1.104 140 E CA -0.074 56.190 56.400 -0.227 0.000 0.876 140 E CB 1.017 30.672 29.700 -0.075 0.000 1.055 140 E HN 0.365 nan 8.360 nan 0.000 0.401 141 G N 1.388 109.687 108.800 -0.835 0.000 2.441 141 G HA2 0.327 4.287 3.960 -0.001 0.000 0.222 141 G HA3 0.327 4.287 3.960 -0.001 0.000 0.222 141 G C -0.987 173.526 174.900 -0.645 0.000 1.254 141 G CA -0.012 44.266 45.100 -1.369 0.000 0.959 141 G HN 0.789 nan 8.290 nan 0.000 0.474 142 S N -1.680 113.745 115.700 -0.457 0.000 2.615 142 S HA 0.651 5.121 4.470 -0.001 0.000 0.268 142 S C -0.139 174.282 174.600 -0.300 0.000 1.146 142 S CA 0.227 58.269 58.200 -0.263 0.000 0.818 142 S CB 1.978 65.110 63.200 -0.114 0.000 1.111 142 S HN 0.580 nan 8.310 nan 0.000 0.465 143 E N -0.327 119.616 120.200 -0.429 0.000 2.201 143 E HA 0.318 4.668 4.350 -0.001 0.000 0.193 143 E C -0.787 175.407 176.600 -0.676 0.000 0.957 143 E CA 0.785 56.783 56.400 -0.670 0.000 0.858 143 E CB 0.080 29.155 29.700 -1.041 0.000 0.816 143 E HN 0.654 nan 8.360 nan 0.000 0.475 144 Y N 0.188 120.479 120.300 -0.016 0.000 2.377 144 Y HA 0.283 4.833 4.550 -0.001 0.000 0.339 144 Y C 0.657 176.567 175.900 0.016 0.000 1.011 144 Y CA -1.093 57.008 58.100 0.002 0.000 1.093 144 Y CB 1.314 39.778 38.460 0.006 0.000 1.201 144 Y HN -0.201 nan 8.280 nan 0.000 0.455 145 D N 2.229 122.732 120.400 0.172 0.000 2.264 145 D HA -0.068 4.571 4.640 -0.001 0.000 0.208 145 D C 1.920 178.290 176.300 0.117 0.000 0.966 145 D CA 1.262 55.332 54.000 0.117 0.000 0.864 145 D CB -0.103 40.751 40.800 0.090 0.000 0.933 145 D HN 0.938 nan 8.370 nan 0.000 0.499 146 G N -0.399 108.476 108.800 0.124 0.000 3.042 146 G HA2 -0.039 3.921 3.960 -0.001 0.000 0.212 146 G HA3 -0.039 3.921 3.960 -0.001 0.000 0.212 146 G C 1.544 176.508 174.900 0.106 0.000 1.166 146 G CA -0.085 45.073 45.100 0.096 0.000 0.767 146 G HN 0.100 nan 8.290 nan 0.000 0.546 147 S N 0.093 115.878 115.700 0.142 0.000 2.423 147 S HA 0.066 4.536 4.470 -0.001 0.000 0.231 147 S C 0.914 175.591 174.600 0.128 0.000 1.014 147 S CA 0.895 59.178 58.200 0.139 0.000 0.965 147 S CB 0.078 63.371 63.200 0.156 0.000 0.785 147 S HN 0.144 nan 8.310 nan 0.000 0.495 148 K N 1.412 121.897 120.400 0.142 0.000 2.385 148 K HA 0.315 4.635 4.320 -0.001 0.000 0.248 148 K C -1.286 175.373 176.600 0.097 0.000 0.955 148 K CA -0.777 55.600 56.287 0.150 0.000 0.816 148 K CB 1.199 33.868 32.500 0.283 0.000 1.250 148 K HN -0.107 nan 8.250 nan 0.000 0.434 149 D N 3.249 123.686 120.400 0.062 0.000 2.411 149 D HA 0.141 4.781 4.640 -0.001 0.000 0.225 149 D C 0.878 177.164 176.300 -0.024 0.000 1.156 149 D CA -0.197 53.818 54.000 0.024 0.000 0.874 149 D CB 0.583 41.393 40.800 0.017 0.000 1.034 149 D HN 0.394 nan 8.370 nan 0.000 0.502 150 L N 3.205 124.408 121.223 -0.034 0.000 2.083 150 L HA -0.135 4.204 4.340 -0.001 0.000 0.209 150 L C 2.469 179.253 176.870 -0.145 0.000 1.083 150 L CA 1.355 56.123 54.840 -0.119 0.000 0.752 150 L CB -0.281 41.753 42.059 -0.042 0.000 0.899 150 L HN 0.437 nan 8.230 nan 0.000 0.433 151 A N -0.140 122.638 122.820 -0.071 0.000 1.897 151 A HA -0.034 4.286 4.320 -0.001 0.000 0.215 151 A C 2.546 180.098 177.584 -0.054 0.000 1.181 151 A CA 1.360 53.366 52.037 -0.051 0.000 0.620 151 A CB -0.616 18.371 19.000 -0.021 0.000 0.821 151 A HN 0.354 nan 8.150 nan 0.000 0.443 152 A N 0.155 122.947 122.820 -0.047 0.000 1.877 152 A HA 0.139 4.458 4.320 -0.001 0.000 0.216 152 A C 2.521 180.073 177.584 -0.053 0.000 1.186 152 A CA 2.161 54.180 52.037 -0.030 0.000 0.620 152 A CB -1.129 17.866 19.000 -0.009 0.000 0.822 152 A HN 1.067 nan 8.150 nan 0.000 0.443 153 A N -0.160 122.583 122.820 -0.129 0.000 1.892 153 A HA -0.143 4.177 4.320 -0.001 0.000 0.218 153 A C 2.174 179.638 177.584 -0.200 0.000 1.188 153 A CA 1.771 53.669 52.037 -0.232 0.000 0.631 153 A CB -0.719 17.907 19.000 -0.623 0.000 0.822 153 A HN 0.499 nan 8.150 nan 0.000 0.447 154 L N -0.773 120.343 121.223 -0.177 0.000 2.141 154 L HA -0.147 4.193 4.340 -0.001 0.000 0.209 154 L C 2.091 179.029 176.870 0.112 0.000 1.094 154 L CA 1.164 56.011 54.840 0.011 0.000 0.763 154 L CB -0.603 41.484 42.059 0.048 0.000 0.908 154 L HN 0.289 nan 8.230 nan 0.000 0.437 155 D N -0.093 120.330 120.400 0.039 0.000 2.097 155 D HA -0.138 4.502 4.640 -0.001 0.000 0.195 155 D C 2.382 178.708 176.300 0.043 0.000 0.989 155 D CA 0.908 54.927 54.000 0.032 0.000 0.827 155 D CB -0.095 40.708 40.800 0.004 0.000 0.966 155 D HN 0.071 nan 8.370 nan 0.000 0.456 156 R N 0.292 120.814 120.500 0.036 0.000 2.083 156 R HA -0.121 4.219 4.340 -0.001 0.000 0.237 156 R C 2.231 178.574 176.300 0.072 0.000 1.137 156 R CA 0.734 56.859 56.100 0.042 0.000 0.951 156 R CB -1.082 29.251 30.300 0.055 0.000 0.851 156 R HN 0.262 nan 8.270 nan 0.000 0.434 157 M N 0.639 120.327 119.600 0.147 0.000 2.073 157 M HA -0.167 4.312 4.480 -0.001 0.000 0.258 157 M C 2.245 178.757 176.300 0.354 0.000 1.070 157 M CA 1.758 57.216 55.300 0.263 0.000 1.103 157 M CB -0.306 32.395 32.600 0.168 0.000 1.321 157 M HN -0.021 nan 8.290 nan 0.000 0.405 158 R N -0.416 120.292 120.500 0.346 0.000 2.091 158 R HA -0.211 4.129 4.340 -0.001 0.000 0.238 158 R C 2.220 178.547 176.300 0.045 0.000 1.136 158 R CA 2.071 58.275 56.100 0.173 0.000 0.959 158 R CB -0.393 29.906 30.300 -0.001 0.000 0.856 158 R HN 0.636 nan 8.270 nan 0.000 0.437 159 E N -1.052 119.141 120.200 -0.011 0.000 2.021 159 E HA -0.195 4.155 4.350 -0.001 0.000 0.200 159 E C 1.820 178.315 176.600 -0.174 0.000 1.015 159 E CA 1.688 58.042 56.400 -0.077 0.000 0.824 159 E CB -0.389 29.261 29.700 -0.082 0.000 0.762 159 E HN 0.496 nan 8.360 nan 0.000 0.454 160 G N 0.280 108.842 108.800 -0.396 0.000 2.480 160 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.216 160 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.216 160 G C 1.683 176.335 174.900 -0.414 0.000 1.200 160 G CA 1.306 45.854 45.100 -0.920 0.000 0.782 160 G HN 0.270 nan 8.290 nan 0.000 0.554 161 V N 1.182 121.098 119.914 0.003 0.000 2.343 161 V HA -0.159 3.961 4.120 -0.001 0.000 0.247 161 V C 2.540 178.733 176.094 0.164 0.000 1.051 161 V CA 2.171 64.624 62.300 0.255 0.000 1.036 161 V CB -0.429 31.640 31.823 0.410 0.000 0.654 161 V HN 0.259 nan 8.190 nan 0.000 0.451 162 D N -0.254 120.213 120.400 0.112 0.000 2.178 162 D HA -0.111 4.529 4.640 -0.001 0.000 0.202 162 D C 2.298 178.684 176.300 0.145 0.000 0.974 162 D CA 1.645 55.747 54.000 0.171 0.000 0.841 162 D CB -0.112 40.747 40.800 0.099 0.000 0.953 162 D HN 0.413 nan 8.370 nan 0.000 0.478 163 T N 0.286 114.860 114.554 0.033 0.000 2.812 163 T HA -0.047 4.302 4.350 -0.001 0.000 0.264 163 T C 1.970 176.678 174.700 0.014 0.000 1.042 163 T CA 1.242 63.340 62.100 -0.004 0.000 1.140 163 T CB -0.105 68.715 68.868 -0.080 0.000 0.870 163 T HN 0.155 nan 8.240 nan 0.000 0.445 164 A N 1.321 124.160 122.820 0.031 0.000 1.930 164 A HA 0.232 4.552 4.320 -0.001 0.000 0.217 164 A C 2.576 180.213 177.584 0.088 0.000 1.175 164 A CA 1.677 53.756 52.037 0.070 0.000 0.627 164 A CB -0.922 18.161 19.000 0.138 0.000 0.815 164 A HN 0.491 nan 8.150 nan 0.000 0.443 165 A N -0.535 122.334 122.820 0.080 0.000 1.929 165 A HA 0.219 4.539 4.320 -0.001 0.000 0.216 165 A C 2.366 179.853 177.584 -0.161 0.000 1.176 165 A CA 1.673 53.727 52.037 0.029 0.000 0.628 165 A CB -1.242 17.827 19.000 0.115 0.000 0.816 165 A HN 0.654 nan 8.150 nan 0.000 0.444 166 G N -1.499 107.153 108.800 -0.246 0.000 2.421 166 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.216 166 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.216 166 G C 1.556 176.359 174.900 -0.160 0.000 1.171 166 G CA 1.266 46.136 45.100 -0.384 0.000 0.775 166 G HN 0.554 nan 8.290 nan 0.000 0.543 167 Y N 1.276 121.473 120.300 -0.172 0.000 2.145 167 Y HA -0.087 4.462 4.550 -0.001 0.000 0.286 167 Y C 2.612 178.408 175.900 -0.173 0.000 1.145 167 Y CA 1.322 59.330 58.100 -0.153 0.000 1.148 167 Y CB -0.231 38.160 38.460 -0.115 0.000 0.981 167 Y HN 0.181 nan 8.280 nan 0.000 0.507 168 I N 0.195 120.683 120.570 -0.137 0.000 2.118 168 I HA -0.412 3.758 4.170 -0.001 0.000 0.241 168 I C 2.436 178.401 176.117 -0.254 0.000 1.070 168 I CA 1.946 63.159 61.300 -0.146 0.000 1.327 168 I CB -0.426 37.578 38.000 0.007 0.000 1.034 168 I HN 0.204 nan 8.210 nan 0.000 0.405 169 K N 0.434 120.707 120.400 -0.211 0.000 2.009 169 K HA -0.213 4.106 4.320 -0.001 0.000 0.210 169 K C 1.822 178.273 176.600 -0.247 0.000 1.049 169 K CA 1.941 58.109 56.287 -0.197 0.000 0.929 169 K CB -0.199 32.181 32.500 -0.201 0.000 0.714 169 K HN 0.238 nan 8.250 nan 0.000 0.440 170 D N 0.583 120.813 120.400 -0.284 0.000 2.104 170 D HA -0.143 4.497 4.640 -0.001 0.000 0.194 170 D C 1.687 177.746 176.300 -0.402 0.000 0.994 170 D CA 1.177 55.005 54.000 -0.286 0.000 0.830 170 D CB -0.005 40.651 40.800 -0.240 0.000 0.959 170 D HN 0.016 nan 8.370 nan 0.000 0.452 171 K N -0.380 119.620 120.400 -0.666 0.000 2.439 171 K HA 0.024 4.344 4.320 -0.001 0.000 0.197 171 K C 1.259 177.420 176.600 -0.731 0.000 1.041 171 K CA 0.768 56.517 56.287 -0.897 0.000 0.970 171 K CB 0.149 31.645 32.500 -1.673 0.000 0.773 171 K HN 0.277 nan 8.250 nan 0.000 0.479 172 G N 1.281 109.800 108.800 -0.467 0.000 2.148 172 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.254 172 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.254 172 G C 0.019 174.866 174.900 -0.089 0.000 0.981 172 G CA 0.094 45.052 45.100 -0.237 0.000 0.670 172 G HN 0.393 nan 8.290 nan 0.000 0.528 173 Y N 0.797 121.027 120.300 -0.118 0.000 2.497 173 Y HA 0.152 4.701 4.550 -0.001 0.000 0.334 173 Y C 0.979 176.840 175.900 -0.064 0.000 1.199 173 Y CA -0.453 57.593 58.100 -0.090 0.000 1.425 173 Y CB 0.470 38.860 38.460 -0.116 0.000 1.291 173 Y HN 0.138 nan 8.280 nan 0.000 0.562 174 N N 5.913 124.679 118.700 0.109 0.000 2.801 174 N HA 0.340 5.080 4.740 -0.001 0.000 0.235 174 N C -1.177 174.353 175.510 0.034 0.000 1.069 174 N CA 0.010 53.087 53.050 0.044 0.000 0.946 174 N CB 0.883 39.379 38.487 0.015 0.000 1.212 174 N HN 0.492 nan 8.380 nan 0.000 0.509 175 L N 1.208 122.460 121.223 0.049 0.000 2.472 175 L HA 0.486 4.826 4.340 -0.001 0.000 0.260 175 L C -0.325 176.594 176.870 0.081 0.000 0.963 175 L CA -0.683 54.194 54.840 0.061 0.000 0.829 175 L CB 2.763 44.865 42.059 0.070 0.000 1.348 175 L HN 0.173 nan 8.230 nan 0.000 0.408 176 R N 2.506 123.068 120.500 0.102 0.000 2.670 176 R HA 0.666 5.005 4.340 -0.001 0.000 0.289 176 R C -1.016 175.470 176.300 0.310 0.000 0.965 176 R CA -0.871 55.340 56.100 0.186 0.000 0.899 176 R CB 2.785 33.093 30.300 0.014 0.000 1.173 176 R HN 0.465 nan 8.270 nan 0.000 0.456 177 I N 1.803 122.602 120.570 0.382 0.000 2.365 177 I HA 0.336 4.506 4.170 -0.001 0.000 0.291 177 I C 0.044 176.383 176.117 0.371 0.000 1.004 177 I CA -0.361 61.166 61.300 0.379 0.000 1.311 177 I CB 1.633 39.839 38.000 0.345 0.000 1.401 177 I HN 0.602 nan 8.210 nan 0.000 0.491 178 A N 7.970 130.960 122.820 0.282 0.000 2.311 178 A HA 0.705 5.024 4.320 -0.001 0.000 0.306 178 A C -0.642 177.031 177.584 0.149 0.000 1.189 178 A CA -0.547 51.617 52.037 0.211 0.000 0.791 178 A CB 0.702 19.858 19.000 0.260 0.000 1.172 178 A HN 0.662 nan 8.150 nan 0.000 0.481 179 L N 1.433 122.734 121.223 0.129 0.000 2.375 179 L HA 0.509 4.849 4.340 -0.001 0.000 0.271 179 L C 0.535 177.492 176.870 0.145 0.000 1.107 179 L CA -0.300 54.622 54.840 0.136 0.000 0.806 179 L CB 1.294 43.437 42.059 0.140 0.000 1.146 179 L HN 0.815 nan 8.230 nan 0.000 0.447 180 E N 3.978 124.288 120.200 0.183 0.000 2.186 180 E HA 0.365 4.714 4.350 -0.001 0.000 0.255 180 E C -2.518 174.290 176.600 0.346 0.000 0.881 180 E CA -1.942 54.612 56.400 0.257 0.000 0.752 180 E CB 1.639 31.509 29.700 0.283 0.000 1.176 180 E HN 0.262 nan 8.360 nan 0.000 0.421 181 P HA 0.213 nan 4.420 nan 0.000 0.277 181 P C -1.331 176.153 177.300 0.307 0.000 1.240 181 P CA -0.361 62.882 63.100 0.237 0.000 0.798 181 P CB 0.827 32.639 31.700 0.186 0.000 0.979 182 K N 2.779 123.262 120.400 0.139 0.000 2.575 182 K HA 0.267 4.587 4.320 -0.001 0.000 0.255 182 K C -2.458 174.106 176.600 -0.060 0.000 0.953 182 K CA -1.460 54.791 56.287 -0.061 0.000 0.840 182 K CB 2.012 34.395 32.500 -0.195 0.000 1.303 182 K HN 0.058 nan 8.250 nan 0.000 0.438 183 P HA -0.107 nan 4.420 nan 0.000 0.218 183 P C -0.654 176.584 177.300 -0.103 0.000 1.152 183 P CA 0.939 63.991 63.100 -0.080 0.000 0.826 183 P CB -0.005 31.665 31.700 -0.050 0.000 0.790 184 N N -1.804 116.836 118.700 -0.099 0.000 3.046 184 N HA 0.105 4.845 4.740 -0.001 0.000 0.243 184 N C -1.329 174.135 175.510 -0.076 0.000 1.452 184 N CA -0.444 52.547 53.050 -0.098 0.000 0.882 184 N CB 1.230 39.670 38.487 -0.079 0.000 1.425 184 N HN -0.248 nan 8.380 nan 0.000 0.517 185 E N 0.096 120.259 120.200 -0.062 0.000 7.319 185 E HA -0.077 4.272 4.350 -0.001 0.000 0.251 185 E C -2.198 174.410 176.600 0.014 0.000 0.944 185 E CA -0.039 56.345 56.400 -0.027 0.000 1.530 185 E CB -0.003 29.695 29.700 -0.004 0.000 0.918 185 E HN 0.649 nan 8.360 nan 0.000 0.271 186 P HA -0.003 nan 4.420 nan 0.000 0.231 186 P C 0.471 177.714 177.300 -0.095 0.000 1.168 186 P CA 0.488 63.560 63.100 -0.045 0.000 0.779 186 P CB 0.315 32.000 31.700 -0.025 0.000 0.844 187 R N -0.149 120.263 120.500 -0.147 0.000 2.577 187 R HA 0.349 4.689 4.340 -0.001 0.000 0.269 187 R C 1.953 178.148 176.300 -0.174 0.000 1.084 187 R CA 0.133 56.120 56.100 -0.189 0.000 1.163 187 R CB -0.878 29.263 30.300 -0.266 0.000 1.100 187 R HN 0.002 nan 8.270 nan 0.000 0.547 188 G N 0.252 108.933 108.800 -0.198 0.000 2.422 188 G HA2 -0.144 3.816 3.960 -0.001 0.000 0.218 188 G HA3 -0.144 3.816 3.960 -0.001 0.000 0.218 188 G C -0.036 174.766 174.900 -0.164 0.000 1.146 188 G CA 0.765 45.763 45.100 -0.170 0.000 0.769 188 G HN 0.453 nan 8.290 nan 0.000 0.547 189 D N -0.564 119.711 120.400 -0.209 0.000 2.863 189 D HA 0.436 5.076 4.640 -0.001 0.000 0.245 189 D C -0.762 175.354 176.300 -0.307 0.000 1.211 189 D CA -0.363 53.515 54.000 -0.202 0.000 0.888 189 D CB 2.340 43.042 40.800 -0.163 0.000 1.483 189 D HN -0.003 nan 8.370 nan 0.000 0.533 190 I N 2.018 122.426 120.570 -0.269 0.000 2.498 190 I HA 0.310 4.479 4.170 -0.001 0.000 0.301 190 I C 0.377 176.333 176.117 -0.268 0.000 0.984 190 I CA -0.759 60.331 61.300 -0.351 0.000 1.204 190 I CB 1.110 38.959 38.000 -0.253 0.000 1.362 190 I HN 0.168 nan 8.210 nan 0.000 0.471 191 F N 5.274 125.136 119.950 -0.147 0.000 2.518 191 F HA 0.220 4.747 4.527 -0.000 0.000 0.359 191 F C 0.672 176.372 175.800 -0.167 0.000 1.118 191 F CA -0.597 57.316 58.000 -0.145 0.000 1.287 191 F CB 0.356 39.279 39.000 -0.128 0.000 1.132 191 F HN 0.284 nan 8.300 nan 0.000 0.587 192 L N 2.309 123.560 121.223 0.046 0.000 3.573 192 L HA -0.195 4.145 4.340 -0.001 0.000 0.578 192 L C -1.872 174.990 176.870 -0.013 0.000 1.299 192 L CA -0.599 54.247 54.840 0.010 0.000 0.914 192 L CB -1.310 40.706 42.059 -0.072 0.000 1.563 192 L HN 0.468 nan 8.230 nan 0.000 0.860 193 P HA -0.083 nan 4.420 nan 0.000 0.221 193 P C 0.800 178.105 177.300 0.008 0.000 1.150 193 P CA 1.866 64.891 63.100 -0.125 0.000 0.800 193 P CB 0.199 31.740 31.700 -0.265 0.000 0.787 194 T N -5.517 109.115 114.554 0.129 0.000 2.838 194 T HA 0.367 4.717 4.350 -0.001 0.000 0.292 194 T C 1.020 175.858 174.700 0.230 0.000 1.113 194 T CA -0.694 61.537 62.100 0.218 0.000 1.008 194 T CB 1.304 70.333 68.868 0.268 0.000 1.259 194 T HN -0.286 nan 8.240 nan 0.000 0.520 195 V N 1.475 121.500 119.914 0.186 0.000 2.252 195 V HA -0.075 4.045 4.120 -0.001 0.000 0.249 195 V C 2.899 179.072 176.094 0.131 0.000 1.056 195 V CA 2.924 65.310 62.300 0.143 0.000 1.022 195 V CB -1.428 30.457 31.823 0.105 0.000 0.641 195 V HN 1.106 nan 8.190 nan 0.000 0.445 196 G N -1.266 107.598 108.800 0.107 0.000 2.491 196 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.218 196 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.218 196 G C 1.257 176.154 174.900 -0.006 0.000 1.180 196 G CA 1.433 46.545 45.100 0.019 0.000 0.774 196 G HN 0.658 nan 8.290 nan 0.000 0.562 197 H N 0.232 119.353 119.070 0.085 0.000 2.352 197 H HA -0.001 4.554 4.556 -0.001 0.000 0.299 197 H C 2.833 178.235 175.328 0.122 0.000 1.097 197 H CA 1.397 57.502 56.048 0.095 0.000 1.311 197 H CB -0.557 29.252 29.762 0.078 0.000 1.377 197 H HN 0.376 nan 8.280 nan 0.000 0.504 198 G N 0.519 109.457 108.800 0.229 0.000 2.446 198 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.217 198 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.217 198 G C 1.656 176.676 174.900 0.201 0.000 1.168 198 G CA 0.998 46.213 45.100 0.191 0.000 0.771 198 G HN 0.283 nan 8.290 nan 0.000 0.551 199 L N 0.745 122.049 121.223 0.134 0.000 2.042 199 L HA -0.105 4.234 4.340 -0.001 0.000 0.210 199 L C 3.443 180.372 176.870 0.100 0.000 1.076 199 L CA 1.137 56.034 54.840 0.095 0.000 0.749 199 L CB -0.490 41.613 42.059 0.074 0.000 0.893 199 L HN 0.312 nan 8.230 nan 0.000 0.432 200 A N -0.099 122.782 122.820 0.102 0.000 1.908 200 A HA -0.280 4.040 4.320 -0.001 0.000 0.218 200 A C 2.201 179.857 177.584 0.121 0.000 1.181 200 A CA 1.723 53.811 52.037 0.084 0.000 0.627 200 A CB -0.890 18.139 19.000 0.048 0.000 0.818 200 A HN 0.433 nan 8.150 nan 0.000 0.445 201 F N 0.758 120.731 119.950 0.038 0.000 2.102 201 F HA -0.171 4.355 4.527 -0.000 0.000 0.298 201 F C 1.919 177.737 175.800 0.030 0.000 1.105 201 F CA 1.846 59.872 58.000 0.042 0.000 1.239 201 F CB -0.250 38.791 39.000 0.068 0.000 0.991 201 F HN 0.183 nan 8.300 nan 0.000 0.474 202 I N 0.492 121.120 120.570 0.096 0.000 2.248 202 I HA -0.286 3.884 4.170 -0.001 0.000 0.248 202 I C 2.038 178.088 176.117 -0.112 0.000 1.107 202 I CA 1.249 62.533 61.300 -0.027 0.000 1.373 202 I CB -0.586 37.443 38.000 0.048 0.000 1.055 202 I HN 0.155 nan 8.210 nan 0.000 0.418 203 E N 0.493 120.645 120.200 -0.080 0.000 2.338 203 E HA -0.166 4.184 4.350 -0.001 0.000 0.197 203 E C 1.823 178.351 176.600 -0.119 0.000 1.007 203 E CA 0.783 57.136 56.400 -0.078 0.000 0.849 203 E CB -0.148 29.529 29.700 -0.040 0.000 0.774 203 E HN 0.555 nan 8.360 nan 0.000 0.506 204 Q N -0.327 119.358 119.800 -0.192 0.000 2.319 204 Q HA 0.191 4.531 4.340 -0.001 0.000 0.202 204 Q C 0.695 176.537 176.000 -0.264 0.000 0.896 204 Q CA -0.034 55.641 55.803 -0.214 0.000 0.942 204 Q CB 0.666 29.267 28.738 -0.228 0.000 1.083 204 Q HN 0.266 nan 8.270 nan 0.000 0.510 205 L N 1.112 122.164 121.223 -0.286 0.000 2.371 205 L HA 0.124 4.464 4.340 -0.001 0.000 0.272 205 L C 1.774 178.524 176.870 -0.200 0.000 1.124 205 L CA -0.046 54.641 54.840 -0.254 0.000 0.816 205 L CB 0.914 42.832 42.059 -0.234 0.000 1.129 205 L HN 0.147 nan 8.230 nan 0.000 0.448 206 E N 1.495 121.548 120.200 -0.246 0.000 2.072 206 E HA -0.143 4.207 4.350 -0.001 0.000 0.190 206 E C 0.475 176.781 176.600 -0.490 0.000 0.982 206 E CA 0.981 57.148 56.400 -0.389 0.000 0.803 206 E CB 0.311 29.664 29.700 -0.578 0.000 0.755 206 E HN 0.573 nan 8.360 nan 0.000 0.453 207 H N -1.245 117.814 119.070 -0.020 0.000 2.490 207 H HA 0.205 4.761 4.556 -0.001 0.000 0.285 207 H C 1.134 176.478 175.328 0.028 0.000 1.127 207 H CA 0.404 56.457 56.048 0.008 0.000 0.993 207 H CB 0.719 30.496 29.762 0.024 0.000 1.653 207 H HN 0.219 nan 8.280 nan 0.000 0.557 208 G N 1.325 110.157 108.800 0.053 0.000 2.501 208 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.220 208 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.220 208 G C 1.516 176.468 174.900 0.087 0.000 1.114 208 G CA 0.847 45.975 45.100 0.046 0.000 0.757 208 G HN 0.501 nan 8.290 nan 0.000 0.559 209 D N 1.592 122.057 120.400 0.108 0.000 2.149 209 D HA -0.184 4.456 4.640 -0.001 0.000 0.198 209 D C 2.185 178.614 176.300 0.215 0.000 0.990 209 D CA 1.226 55.306 54.000 0.132 0.000 0.839 209 D CB -0.439 40.421 40.800 0.100 0.000 0.948 209 D HN 0.601 nan 8.370 nan 0.000 0.460 210 I N -1.754 118.954 120.570 0.229 0.000 3.914 210 I HA 0.289 4.458 4.170 -0.001 0.000 0.333 210 I C -0.459 175.907 176.117 0.415 0.000 1.449 210 I CA -0.664 60.817 61.300 0.301 0.000 1.135 210 I CB 0.733 38.844 38.000 0.185 0.000 1.073 210 I HN -0.301 nan 8.210 nan 0.000 0.401 211 V N 1.769 121.860 119.914 0.294 0.000 2.448 211 V HA 0.888 5.007 4.120 -0.001 0.000 0.295 211 V C 0.553 176.534 176.094 -0.187 0.000 1.025 211 V CA -0.181 62.223 62.300 0.173 0.000 0.859 211 V CB 1.067 32.986 31.823 0.162 0.000 0.988 211 V HN 0.461 nan 8.190 nan 0.000 0.431 212 G N 3.662 112.142 108.800 -0.534 0.000 3.021 212 G HA2 0.732 4.691 3.960 -0.001 0.000 0.290 212 G HA3 0.732 4.691 3.960 -0.001 0.000 0.290 212 G C -1.485 173.162 174.900 -0.422 0.000 1.291 212 G CA -0.712 43.739 45.100 -1.082 0.000 0.834 212 G HN 0.489 nan 8.290 nan 0.000 0.564 213 L N -0.105 120.950 121.223 -0.281 0.000 2.313 213 L HA 0.535 4.875 4.340 -0.001 0.000 0.268 213 L C -0.860 176.069 176.870 0.099 0.000 1.010 213 L CA -0.874 53.955 54.840 -0.018 0.000 0.814 213 L CB 2.185 44.251 42.059 0.010 0.000 1.304 213 L HN 0.607 nan 8.230 nan 0.000 0.441 214 N N 1.630 120.408 118.700 0.130 0.000 2.750 214 N HA 0.327 5.067 4.740 -0.001 0.000 0.253 214 N C -2.748 172.840 175.510 0.132 0.000 1.408 214 N CA -1.392 51.758 53.050 0.166 0.000 0.780 214 N CB 1.115 39.724 38.487 0.204 0.000 1.191 214 N HN 0.117 nan 8.380 nan 0.000 0.511 215 P HA 0.145 nan 4.420 nan 0.000 0.271 215 P C -0.833 176.556 177.300 0.148 0.000 1.218 215 P CA 0.058 63.266 63.100 0.179 0.000 0.780 215 P CB 0.863 32.687 31.700 0.207 0.000 0.901 216 E N 0.575 120.785 120.200 0.016 0.000 2.222 216 E HA 0.253 4.602 4.350 -0.001 0.000 0.267 216 E C 0.353 176.699 176.600 -0.423 0.000 0.884 216 E CA -0.541 55.671 56.400 -0.313 0.000 0.764 216 E CB 1.050 30.270 29.700 -0.801 0.000 1.169 216 E HN 0.239 nan 8.360 nan 0.000 0.413 217 T N 2.679 116.704 114.554 -0.882 0.000 2.635 217 T HA -0.174 4.176 4.350 -0.001 0.000 0.267 217 T C 1.540 175.935 174.700 -0.507 0.000 1.040 217 T CA 1.670 62.973 62.100 -1.328 0.000 1.156 217 T CB -0.411 67.918 68.868 -0.899 0.000 0.863 217 T HN 0.721 nan 8.240 nan 0.000 0.430 218 G N 0.290 108.917 108.800 -0.289 0.000 2.422 218 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.218 218 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.218 218 G C 1.234 176.151 174.900 0.029 0.000 1.140 218 G CA 0.604 45.636 45.100 -0.114 0.000 0.775 218 G HN 0.636 nan 8.290 nan 0.000 0.545 219 H N 0.225 119.229 119.070 -0.110 0.000 2.293 219 H HA -0.034 4.522 4.556 -0.001 0.000 0.300 219 H C 2.570 177.904 175.328 0.010 0.000 1.082 219 H CA 0.973 56.994 56.048 -0.044 0.000 1.308 219 H CB 0.266 30.016 29.762 -0.020 0.000 1.375 219 H HN 0.253 nan 8.280 nan 0.000 0.495 220 E N 1.157 121.476 120.200 0.199 0.000 2.110 220 E HA -0.158 4.192 4.350 -0.001 0.000 0.193 220 E C 2.096 178.764 176.600 0.114 0.000 0.988 220 E CA 0.814 57.328 56.400 0.190 0.000 0.804 220 E CB -0.217 29.668 29.700 0.309 0.000 0.745 220 E HN 0.636 nan 8.360 nan 0.000 0.458 221 Q N -0.165 119.675 119.800 0.065 0.000 2.291 221 Q HA 0.009 4.348 4.340 -0.001 0.000 0.205 221 Q C 2.045 178.047 176.000 0.004 0.000 0.970 221 Q CA 0.675 56.492 55.803 0.023 0.000 0.876 221 Q CB -0.156 28.572 28.738 -0.016 0.000 0.935 221 Q HN 0.275 nan 8.270 nan 0.000 0.455 222 M N -0.548 119.054 119.600 0.003 0.000 2.460 222 M HA -0.083 4.397 4.480 -0.001 0.000 0.263 222 M C 1.632 177.930 176.300 -0.003 0.000 1.071 222 M CA 0.953 56.244 55.300 -0.014 0.000 1.096 222 M CB 0.222 32.808 32.600 -0.024 0.000 1.408 222 M HN 0.157 nan 8.290 nan 0.000 0.463 223 A N -0.910 121.919 122.820 0.015 0.000 2.390 223 A HA 0.483 4.803 4.320 -0.001 0.000 0.232 223 A C 1.462 179.058 177.584 0.020 0.000 1.233 223 A CA 0.475 52.523 52.037 0.020 0.000 0.907 223 A CB -0.256 18.767 19.000 0.039 0.000 0.967 223 A HN 0.537 nan 8.150 nan 0.000 0.512 224 G N -0.297 108.512 108.800 0.014 0.000 2.176 224 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.252 224 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.252 224 G C 0.099 175.003 174.900 0.007 0.000 1.024 224 G CA 0.521 45.624 45.100 0.005 0.000 0.755 224 G HN 0.438 nan 8.290 nan 0.000 0.507 225 L N -0.418 120.823 121.223 0.029 0.000 2.454 225 L HA 0.394 4.733 4.340 -0.001 0.000 0.256 225 L C 0.880 177.761 176.870 0.018 0.000 1.136 225 L CA -1.027 53.828 54.840 0.026 0.000 0.804 225 L CB 0.588 42.687 42.059 0.066 0.000 1.181 225 L HN 0.167 nan 8.230 nan 0.000 0.469 226 N N 0.688 119.362 118.700 -0.042 0.000 2.415 226 N HA 0.001 4.740 4.740 -0.001 0.000 0.246 226 N C 0.492 176.030 175.510 0.046 0.000 1.078 226 N CA 0.066 53.056 53.050 -0.101 0.000 0.942 226 N CB 0.649 38.858 38.487 -0.464 0.000 1.140 226 N HN 0.546 nan 8.380 nan 0.000 0.501 227 F N 3.671 123.613 119.950 -0.013 0.000 2.134 227 F HA -0.193 4.334 4.527 -0.000 0.000 0.299 227 F C 1.932 177.767 175.800 0.057 0.000 1.097 227 F CA 1.484 59.502 58.000 0.032 0.000 1.264 227 F CB -0.018 39.008 39.000 0.043 0.000 1.001 227 F HN 0.406 nan 8.300 nan 0.000 0.479 228 T N -0.750 113.800 114.554 -0.007 0.000 2.720 228 T HA -0.252 4.098 4.350 -0.001 0.000 0.268 228 T C 1.654 176.372 174.700 0.030 0.000 1.037 228 T CA 1.992 64.069 62.100 -0.038 0.000 1.144 228 T CB -0.744 68.191 68.868 0.112 0.000 0.864 228 T HN 0.535 nan 8.240 nan 0.000 0.444 229 H N -0.040 118.979 119.070 -0.084 0.000 2.357 229 H HA 0.003 4.558 4.556 -0.000 0.000 0.301 229 H C 2.721 177.998 175.328 -0.085 0.000 1.082 229 H CA 0.647 56.649 56.048 -0.076 0.000 1.342 229 H CB -0.241 29.478 29.762 -0.072 0.000 1.389 229 H HN 0.428 nan 8.280 nan 0.000 0.511 230 G N 1.510 110.326 108.800 0.025 0.000 2.408 230 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.217 230 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.217 230 G C 1.795 176.641 174.900 -0.090 0.000 1.150 230 G CA 0.970 46.056 45.100 -0.023 0.000 0.776 230 G HN 0.527 nan 8.290 nan 0.000 0.542 231 I N -1.204 119.217 120.570 -0.249 0.000 2.439 231 I HA 0.189 4.358 4.170 -0.001 0.000 0.251 231 I C 2.712 178.805 176.117 -0.040 0.000 1.139 231 I CA 1.279 62.434 61.300 -0.241 0.000 1.438 231 I CB -0.234 37.450 38.000 -0.528 0.000 1.085 231 I HN 0.103 nan 8.210 nan 0.000 0.427 232 A N 0.816 123.656 122.820 0.033 0.000 1.930 232 A HA -0.232 4.088 4.320 -0.001 0.000 0.217 232 A C 2.475 180.168 177.584 0.182 0.000 1.175 232 A CA 1.849 54.028 52.037 0.236 0.000 0.627 232 A CB -0.740 18.408 19.000 0.247 0.000 0.815 232 A HN 0.681 nan 8.150 nan 0.000 0.443 233 Q N -0.679 119.168 119.800 0.077 0.000 2.123 233 Q HA -0.030 4.309 4.340 -0.001 0.000 0.199 233 Q C 2.152 178.279 176.000 0.212 0.000 0.966 233 Q CA 1.156 57.025 55.803 0.111 0.000 0.845 233 Q CB -0.280 28.471 28.738 0.023 0.000 0.907 233 Q HN 0.599 nan 8.270 nan 0.000 0.439 234 A N 0.782 123.681 122.820 0.133 0.000 1.877 234 A HA -0.174 4.146 4.320 -0.001 0.000 0.216 234 A C 1.952 179.637 177.584 0.168 0.000 1.186 234 A CA 1.125 53.231 52.037 0.116 0.000 0.620 234 A CB -0.726 18.303 19.000 0.049 0.000 0.822 234 A HN 0.445 nan 8.150 nan 0.000 0.443 235 L N -1.584 119.767 121.223 0.214 0.000 2.012 235 L HA -0.153 4.187 4.340 -0.001 0.000 0.210 235 L C 2.194 179.255 176.870 0.320 0.000 1.073 235 L CA 2.197 57.210 54.840 0.288 0.000 0.748 235 L CB -1.021 41.227 42.059 0.315 0.000 0.891 235 L HN 0.687 nan 8.230 nan 0.000 0.431 236 W N 0.221 121.593 121.300 0.120 0.000 2.325 236 W HA -0.238 4.422 4.660 -0.000 0.000 0.299 236 W C 2.082 178.611 176.519 0.016 0.000 1.215 236 W CA 2.305 59.654 57.345 0.006 0.000 1.244 236 W CB -0.227 29.177 29.460 -0.095 0.000 1.140 236 W HN 0.229 nan 8.180 nan 0.000 0.523 237 A N -0.147 122.716 122.820 0.072 0.000 2.251 237 A HA 0.104 4.424 4.320 -0.001 0.000 0.209 237 A C 0.579 178.135 177.584 -0.046 0.000 1.187 237 A CA 0.738 52.706 52.037 -0.114 0.000 0.823 237 A CB -0.598 18.424 19.000 0.038 0.000 0.846 237 A HN 0.396 nan 8.150 nan 0.000 0.486 238 E N -0.692 119.532 120.200 0.038 0.000 2.246 238 E HA -0.165 4.185 4.350 -0.001 0.000 0.211 238 E C -0.352 176.352 176.600 0.174 0.000 1.278 238 E CA 0.452 56.921 56.400 0.115 0.000 0.694 238 E CB -0.758 28.982 29.700 0.067 0.000 1.166 238 E HN 0.422 nan 8.360 nan 0.000 0.370 239 K N 0.226 120.702 120.400 0.128 0.000 2.533 239 K HA 0.145 4.464 4.320 -0.001 0.000 0.202 239 K C -0.088 176.497 176.600 -0.026 0.000 1.096 239 K CA -0.386 55.874 56.287 -0.045 0.000 1.056 239 K CB 0.558 32.981 32.500 -0.129 0.000 0.890 239 K HN 0.122 nan 8.250 nan 0.000 0.552 240 L N 2.025 123.383 121.223 0.224 0.000 2.358 240 L HA 0.257 4.597 4.340 -0.001 0.000 0.274 240 L C 0.305 177.505 176.870 0.550 0.000 1.136 240 L CA 0.037 55.030 54.840 0.254 0.000 0.970 240 L CB -0.276 41.875 42.059 0.153 0.000 1.314 240 L HN -0.092 nan 8.230 nan 0.000 0.427 241 F N 2.411 122.497 119.950 0.226 0.000 2.416 241 F HA 0.193 4.720 4.527 -0.001 0.000 0.296 241 F C 1.260 177.296 175.800 0.393 0.000 1.099 241 F CA 0.135 58.295 58.000 0.267 0.000 1.427 241 F CB -0.474 38.641 39.000 0.191 0.000 1.079 241 F HN 0.540 nan 8.300 nan 0.000 0.536 242 H N -1.935 117.383 119.070 0.414 0.000 2.932 242 H HA 0.497 5.052 4.556 -0.001 0.000 0.307 242 H C -1.477 173.895 175.328 0.074 0.000 1.391 242 H CA -0.698 55.519 56.048 0.281 0.000 1.130 242 H CB 2.146 32.013 29.762 0.175 0.000 1.836 242 H HN -0.103 nan 8.280 nan 0.000 0.522 243 I N 1.693 122.058 120.570 -0.342 0.000 2.787 243 I HA 0.152 4.321 4.170 -0.001 0.000 0.294 243 I C -1.645 174.345 176.117 -0.212 0.000 1.365 243 I CA -0.583 60.572 61.300 -0.242 0.000 1.029 243 I CB 2.247 40.008 38.000 -0.399 0.000 1.313 243 I HN 0.464 nan 8.210 nan 0.000 0.431 244 D N 7.479 127.829 120.400 -0.083 0.000 2.408 244 D HA 0.529 5.169 4.640 -0.001 0.000 0.243 244 D C -0.917 175.249 176.300 -0.222 0.000 1.075 244 D CA 0.060 54.011 54.000 -0.081 0.000 0.832 244 D CB 2.110 42.885 40.800 -0.042 0.000 1.162 244 D HN 0.296 nan 8.370 nan 0.000 0.515 245 L N 3.325 124.355 121.223 -0.323 0.000 2.322 245 L HA 0.524 4.863 4.340 -0.001 0.000 0.281 245 L C 0.084 176.921 176.870 -0.055 0.000 1.014 245 L CA -0.716 53.931 54.840 -0.323 0.000 0.815 245 L CB 1.122 42.744 42.059 -0.728 0.000 1.247 245 L HN 0.421 nan 8.230 nan 0.000 0.421 246 N N 1.641 120.385 118.700 0.073 0.000 3.378 246 N HA 0.595 5.334 4.740 -0.001 0.000 0.294 246 N C -0.971 174.600 175.510 0.102 0.000 1.544 246 N CA -0.590 52.532 53.050 0.120 0.000 0.872 246 N CB 1.262 39.772 38.487 0.037 0.000 1.670 246 N HN 0.478 nan 8.380 nan 0.000 0.551 247 G N -1.577 107.238 108.800 0.024 0.000 2.533 247 G HA2 0.580 4.540 3.960 -0.001 0.000 0.304 247 G HA3 0.580 4.540 3.960 -0.001 0.000 0.304 247 G C -1.704 173.161 174.900 -0.059 0.000 1.263 247 G CA -0.353 44.731 45.100 -0.026 0.000 0.964 247 G HN 0.669 nan 8.290 nan 0.000 0.479 248 Q N -0.327 119.426 119.800 -0.079 0.000 2.284 248 Q HA 0.457 4.797 4.340 -0.001 0.000 0.269 248 Q C -0.761 175.184 176.000 -0.092 0.000 1.026 248 Q CA -0.519 55.220 55.803 -0.107 0.000 0.831 248 Q CB 1.606 30.277 28.738 -0.111 0.000 1.322 248 Q HN 0.488 nan 8.270 nan 0.000 0.419 249 R N 2.632 123.069 120.500 -0.106 0.000 3.559 249 R HA 0.643 4.983 4.340 -0.001 0.000 0.273 249 R C -0.204 176.048 176.300 -0.080 0.000 1.423 249 R CA 0.232 56.284 56.100 -0.079 0.000 1.581 249 R CB 0.500 30.764 30.300 -0.061 0.000 1.338 249 R HN 0.926 nan 8.270 nan 0.000 0.667 250 G N 1.009 109.765 108.800 -0.073 0.000 2.592 250 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.684 250 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.684 250 G C -0.430 174.432 174.900 -0.064 0.000 1.291 250 G CA -1.132 43.934 45.100 -0.058 0.000 0.891 250 G HN 0.305 nan 8.290 nan 0.000 0.544 251 I N 2.134 122.680 120.570 -0.040 0.000 2.389 251 I HA 0.402 4.571 4.170 -0.001 0.000 0.295 251 I C 0.851 176.950 176.117 -0.029 0.000 1.117 251 I CA 0.531 61.811 61.300 -0.032 0.000 1.317 251 I CB -0.127 37.863 38.000 -0.015 0.000 1.431 251 I HN 0.824 nan 8.210 nan 0.000 0.521 252 K N 5.369 125.740 120.400 -0.047 0.000 2.719 252 K HA 0.248 4.568 4.320 -0.001 0.000 0.281 252 K C -0.783 175.796 176.600 -0.035 0.000 0.991 252 K CA -1.069 55.213 56.287 -0.008 0.000 0.760 252 K CB 0.518 33.014 32.500 -0.006 0.000 1.438 252 K HN 0.233 nan 8.250 nan 0.000 0.350 253 Y N 1.064 121.360 120.300 -0.006 0.000 2.709 253 Y HA 0.076 4.626 4.550 -0.001 0.000 0.348 253 Y C -0.163 175.721 175.900 -0.026 0.000 1.267 253 Y CA -0.325 57.767 58.100 -0.013 0.000 1.486 253 Y CB -0.067 38.395 38.460 0.004 0.000 1.356 253 Y HN 0.490 nan 8.280 nan 0.000 0.639 254 D N 2.590 122.926 120.400 -0.106 0.000 2.346 254 D HA -0.014 4.626 4.640 -0.001 0.000 0.260 254 D C 0.123 176.288 176.300 -0.225 0.000 1.252 254 D CA -0.094 53.807 54.000 -0.164 0.000 0.895 254 D CB 1.239 41.993 40.800 -0.077 0.000 1.097 254 D HN 0.835 nan 8.370 nan 0.000 0.489 255 Q N 0.735 120.316 119.800 -0.366 0.000 2.163 255 Q HA -0.080 4.259 4.340 -0.001 0.000 0.198 255 Q C -0.286 175.632 176.000 -0.136 0.000 0.954 255 Q CA 0.323 55.959 55.803 -0.278 0.000 0.851 255 Q CB 0.133 28.667 28.738 -0.340 0.000 0.928 255 Q HN 0.494 nan 8.270 nan 0.000 0.459 256 D N 0.522 120.849 120.400 -0.123 0.000 2.705 256 D HA -0.163 4.477 4.640 -0.001 0.000 0.240 256 D C -0.761 175.539 176.300 -0.001 0.000 1.137 256 D CA 0.674 54.624 54.000 -0.083 0.000 0.677 256 D CB -1.369 39.325 40.800 -0.176 0.000 1.049 256 D HN 0.221 nan 8.370 nan 0.000 0.427 257 L N -0.909 120.324 121.223 0.017 0.000 2.479 257 L HA 0.386 4.725 4.340 -0.001 0.000 0.249 257 L C 1.357 178.265 176.870 0.062 0.000 1.178 257 L CA -1.027 53.851 54.840 0.064 0.000 0.811 257 L CB 0.438 42.524 42.059 0.045 0.000 1.187 257 L HN -0.191 nan 8.230 nan 0.000 0.480 258 V N 0.562 120.428 119.914 -0.080 0.000 2.872 258 V HA -0.124 3.996 4.120 -0.001 0.000 0.307 258 V C 0.136 176.110 176.094 -0.201 0.000 1.072 258 V CA -0.037 62.040 62.300 -0.371 0.000 1.148 258 V CB 0.497 31.815 31.823 -0.841 0.000 0.954 258 V HN 0.384 nan 8.190 nan 0.000 0.490 259 F N 3.540 123.324 119.950 -0.276 0.000 2.578 259 F HA 0.471 4.997 4.527 -0.000 0.000 0.381 259 F C 1.196 176.966 175.800 -0.050 0.000 1.069 259 F CA 0.937 58.897 58.000 -0.066 0.000 1.231 259 F CB 0.181 39.265 39.000 0.140 0.000 1.086 259 F HN 0.773 nan 8.300 nan 0.000 0.564 260 G N 4.371 112.814 108.800 -0.594 0.000 2.213 260 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.236 260 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.236 260 G C 0.956 175.821 174.900 -0.057 0.000 0.991 260 G CA 0.292 45.136 45.100 -0.426 0.000 0.629 260 G HN 0.818 nan 8.290 nan 0.000 0.517 261 H N 0.709 119.671 119.070 -0.181 0.000 2.539 261 H HA 0.331 4.887 4.556 -0.000 0.000 0.267 261 H C 2.002 177.270 175.328 -0.100 0.000 0.982 261 H CA 0.253 56.233 56.048 -0.114 0.000 1.146 261 H CB 0.598 30.315 29.762 -0.075 0.000 1.382 261 H HN 0.512 nan 8.280 nan 0.000 0.577 262 G N 0.215 109.007 108.800 -0.014 0.000 3.434 262 G HA2 -0.068 3.892 3.960 -0.001 0.000 0.197 262 G HA3 -0.068 3.892 3.960 -0.001 0.000 0.197 262 G C -0.502 174.357 174.900 -0.067 0.000 1.559 262 G CA -0.308 44.762 45.100 -0.049 0.000 0.852 262 G HN 0.128 nan 8.290 nan 0.000 0.682 263 D N 0.648 121.008 120.400 -0.066 0.000 2.344 263 D HA 0.130 4.770 4.640 -0.001 0.000 0.253 263 D C 1.281 177.543 176.300 -0.063 0.000 1.255 263 D CA -0.502 53.470 54.000 -0.047 0.000 0.894 263 D CB 1.281 42.068 40.800 -0.021 0.000 1.067 263 D HN 0.025 nan 8.370 nan 0.000 0.492 264 L N 4.134 125.314 121.223 -0.071 0.000 2.027 264 L HA -0.104 4.236 4.340 -0.001 0.000 0.206 264 L C 2.086 178.938 176.870 -0.031 0.000 1.074 264 L CA 1.783 56.569 54.840 -0.090 0.000 0.745 264 L CB -0.783 41.217 42.059 -0.100 0.000 0.898 264 L HN 0.446 nan 8.230 nan 0.000 0.433 265 T N -1.625 112.940 114.554 0.018 0.000 2.746 265 T HA -0.184 4.165 4.350 -0.001 0.000 0.267 265 T C 2.081 176.939 174.700 0.264 0.000 1.039 265 T CA 1.521 63.697 62.100 0.127 0.000 1.142 265 T CB -0.434 68.512 68.868 0.130 0.000 0.866 265 T HN 0.434 nan 8.240 nan 0.000 0.444 266 S N 1.119 116.929 115.700 0.184 0.000 2.370 266 S HA -0.105 4.365 4.470 -0.001 0.000 0.226 266 S C 2.425 177.153 174.600 0.213 0.000 1.033 266 S CA 1.367 59.696 58.200 0.216 0.000 1.011 266 S CB -0.614 62.669 63.200 0.138 0.000 0.852 266 S HN 0.521 nan 8.310 nan 0.000 0.457 267 A N 0.941 123.810 122.820 0.081 0.000 1.883 267 A HA -0.062 4.258 4.320 -0.001 0.000 0.217 267 A C 1.977 179.608 177.584 0.078 0.000 1.186 267 A CA 1.850 53.873 52.037 -0.024 0.000 0.624 267 A CB -1.234 17.481 19.000 -0.475 0.000 0.822 267 A HN 0.687 nan 8.150 nan 0.000 0.444 268 F N -0.145 119.734 119.950 -0.117 0.000 2.043 268 F HA -0.210 4.317 4.527 -0.000 0.000 0.297 268 F C 1.941 177.603 175.800 -0.229 0.000 1.121 268 F CA 1.863 59.726 58.000 -0.228 0.000 1.199 268 F CB -0.750 38.015 39.000 -0.391 0.000 0.968 268 F HN 0.222 nan 8.300 nan 0.000 0.478 269 F N 0.037 119.921 119.950 -0.111 0.000 2.234 269 F HA -0.171 4.356 4.527 -0.001 0.000 0.299 269 F C 2.459 178.205 175.800 -0.090 0.000 1.087 269 F CA 1.619 59.519 58.000 -0.166 0.000 1.340 269 F CB -0.975 38.022 39.000 -0.004 0.000 1.031 269 F HN -0.073 nan 8.300 nan 0.000 0.500 270 T N -0.579 114.083 114.554 0.181 0.000 2.812 270 T HA -0.120 4.229 4.350 -0.001 0.000 0.264 270 T C 2.227 176.970 174.700 0.072 0.000 1.042 270 T CA 1.169 63.378 62.100 0.180 0.000 1.140 270 T CB -0.467 68.648 68.868 0.411 0.000 0.870 270 T HN -0.002 nan 8.240 nan 0.000 0.445 271 V N 1.898 121.825 119.914 0.021 0.000 2.295 271 V HA -0.213 3.906 4.120 -0.001 0.000 0.246 271 V C 2.379 178.369 176.094 -0.174 0.000 1.049 271 V CA 2.170 64.387 62.300 -0.139 0.000 1.024 271 V CB -0.695 30.976 31.823 -0.253 0.000 0.648 271 V HN 0.538 nan 8.190 nan 0.000 0.447 272 D N -0.049 120.187 120.400 -0.272 0.000 2.126 272 D HA -0.258 4.381 4.640 -0.001 0.000 0.190 272 D C 2.128 178.352 176.300 -0.125 0.000 1.001 272 D CA 2.181 56.034 54.000 -0.246 0.000 0.841 272 D CB -0.202 40.341 40.800 -0.427 0.000 0.949 272 D HN 0.400 nan 8.370 nan 0.000 0.446 273 L N -0.323 120.839 121.223 -0.101 0.000 2.027 273 L HA -0.082 4.258 4.340 -0.001 0.000 0.206 273 L C 2.354 179.131 176.870 -0.155 0.000 1.074 273 L CA 0.949 55.689 54.840 -0.167 0.000 0.745 273 L CB -0.222 41.736 42.059 -0.169 0.000 0.898 273 L HN 0.200 nan 8.230 nan 0.000 0.433 274 L N -0.348 120.832 121.223 -0.072 0.000 2.017 274 L HA -0.173 4.167 4.340 -0.001 0.000 0.208 274 L C 2.784 179.662 176.870 0.013 0.000 1.073 274 L CA 1.124 55.969 54.840 0.009 0.000 0.745 274 L CB -0.689 41.432 42.059 0.104 0.000 0.894 274 L HN 0.321 nan 8.230 nan 0.000 0.432 275 E N -0.010 120.187 120.200 -0.004 0.000 2.033 275 E HA -0.081 4.268 4.350 -0.001 0.000 0.189 275 E C 1.818 178.394 176.600 -0.040 0.000 0.979 275 E CA 0.909 57.304 56.400 -0.010 0.000 0.802 275 E CB -0.308 29.390 29.700 -0.004 0.000 0.763 275 E HN 0.485 nan 8.360 nan 0.000 0.449 276 N N 0.229 118.892 118.700 -0.062 0.000 2.392 276 N HA 0.058 4.797 4.740 -0.001 0.000 0.177 276 N C 1.110 176.577 175.510 -0.072 0.000 1.066 276 N CA 0.902 53.920 53.050 -0.054 0.000 0.895 276 N CB 0.934 39.392 38.487 -0.049 0.000 0.988 276 N HN 0.175 nan 8.380 nan 0.000 0.457 277 G N 1.059 109.772 108.800 -0.145 0.000 2.645 277 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.239 277 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.239 277 G C -0.635 174.111 174.900 -0.257 0.000 1.331 277 G CA -0.603 44.342 45.100 -0.259 0.000 0.890 277 G HN 0.180 nan 8.290 nan 0.000 0.572 278 F N 1.665 121.641 119.950 0.045 0.000 2.412 278 F HA 0.397 4.923 4.527 -0.001 0.000 0.348 278 F C -0.339 175.490 175.800 0.048 0.000 1.102 278 F CA -1.076 56.946 58.000 0.038 0.000 1.196 278 F CB 1.397 40.425 39.000 0.046 0.000 1.144 278 F HN 0.230 nan 8.300 nan 0.000 0.541 279 P HA -0.198 nan 4.420 nan 0.000 0.216 279 P C 0.437 177.890 177.300 0.255 0.000 1.150 279 P CA 1.506 64.707 63.100 0.168 0.000 0.843 279 P CB 0.172 31.874 31.700 0.003 0.000 0.787 280 N N -0.846 117.992 118.700 0.230 0.000 2.235 280 N HA 0.220 4.960 4.740 -0.001 0.000 0.209 280 N C 0.737 176.353 175.510 0.177 0.000 1.122 280 N CA 0.767 53.948 53.050 0.219 0.000 0.845 280 N CB 0.633 39.219 38.487 0.165 0.000 1.004 280 N HN 0.146 nan 8.380 nan 0.000 0.499 281 G N -0.416 108.510 108.800 0.210 0.000 2.690 281 G HA2 0.247 4.206 3.960 -0.001 0.000 0.686 281 G HA3 0.247 4.206 3.960 -0.001 0.000 0.686 281 G C -0.206 174.836 174.900 0.237 0.000 1.277 281 G CA -0.617 44.596 45.100 0.187 0.000 0.799 281 G HN 0.571 nan 8.290 nan 0.000 0.613 282 G N 0.641 109.594 108.800 0.254 0.000 2.343 282 G HA2 0.749 4.708 3.960 -0.001 0.000 0.289 282 G HA3 0.749 4.708 3.960 -0.001 0.000 0.289 282 G C -3.014 172.073 174.900 0.312 0.000 1.295 282 G CA 0.327 45.611 45.100 0.306 0.000 0.869 282 G HN 1.238 nan 8.290 nan 0.000 0.522 283 P HA 0.469 nan 4.420 nan 0.000 0.274 283 P C -0.785 176.637 177.300 0.202 0.000 1.237 283 P CA -0.172 63.064 63.100 0.227 0.000 0.793 283 P CB 0.855 32.677 31.700 0.205 0.000 0.977 284 K N 0.823 121.288 120.400 0.108 0.000 2.316 284 K HA 0.275 4.594 4.320 -0.001 0.000 0.251 284 K C -1.083 175.567 176.600 0.082 0.000 0.934 284 K CA -0.836 55.479 56.287 0.047 0.000 0.802 284 K CB 1.573 34.077 32.500 0.005 0.000 1.171 284 K HN 0.429 nan 8.250 nan 0.000 0.426 285 Y N 1.400 121.672 120.300 -0.046 0.000 2.377 285 Y HA 0.044 4.594 4.550 -0.000 0.000 0.330 285 Y C 0.795 176.664 175.900 -0.051 0.000 1.108 285 Y CA 0.929 59.013 58.100 -0.027 0.000 1.308 285 Y CB 1.402 39.841 38.460 -0.035 0.000 1.216 285 Y HN 0.596 nan 8.280 nan 0.000 0.518 286 T N 4.239 118.360 114.554 -0.721 0.000 3.010 286 T HA 0.271 4.621 4.350 -0.001 0.000 0.257 286 T C 0.720 174.964 174.700 -0.759 0.000 1.020 286 T CA 0.451 62.171 62.100 -0.633 0.000 0.938 286 T CB -0.433 68.252 68.868 -0.305 0.000 1.049 286 T HN 0.913 nan 8.240 nan 0.000 0.522 287 G N 2.390 110.470 108.800 -1.199 0.000 2.516 287 G HA2 0.453 4.413 3.960 -0.001 0.000 0.276 287 G HA3 0.453 4.413 3.960 -0.001 0.000 0.276 287 G C -2.514 172.248 174.900 -0.230 0.000 1.390 287 G CA -0.929 43.832 45.100 -0.566 0.000 1.050 287 G HN 0.151 nan 8.290 nan 0.000 0.519 288 P HA 0.271 nan 4.420 nan 0.000 0.271 288 P C -0.713 176.574 177.300 -0.022 0.000 1.218 288 P CA -0.337 62.794 63.100 0.053 0.000 0.780 288 P CB 0.658 32.466 31.700 0.179 0.000 0.901 289 R N 1.414 121.826 120.500 -0.147 0.000 2.369 289 R HA 0.249 4.589 4.340 -0.001 0.000 0.310 289 R C 0.147 176.144 176.300 -0.506 0.000 1.141 289 R CA -0.192 55.694 56.100 -0.357 0.000 1.116 289 R CB -0.826 29.169 30.300 -0.508 0.000 1.135 289 R HN 0.523 nan 8.270 nan 0.000 0.529 290 H N 3.402 122.103 119.070 -0.614 0.000 2.489 290 H HA 0.253 4.809 4.556 -0.000 0.000 0.322 290 H C -0.843 174.055 175.328 -0.717 0.000 1.091 290 H CA -0.583 55.151 56.048 -0.524 0.000 1.291 290 H CB 0.633 30.267 29.762 -0.214 0.000 1.436 290 H HN 0.284 nan 8.280 nan 0.000 0.480 291 F N 3.502 122.956 119.950 -0.826 0.000 2.385 291 F HA 0.106 4.633 4.527 -0.001 0.000 0.360 291 F C 0.375 175.810 175.800 -0.608 0.000 1.122 291 F CA -0.830 56.761 58.000 -0.681 0.000 1.090 291 F CB 1.124 39.667 39.000 -0.761 0.000 1.150 291 F HN 0.514 nan 8.300 nan 0.000 0.472 292 D N 4.746 125.040 120.400 -0.176 0.000 2.460 292 D HA 0.180 4.820 4.640 -0.001 0.000 0.268 292 D C -1.035 175.310 176.300 0.076 0.000 1.153 292 D CA -0.219 53.752 54.000 -0.049 0.000 0.929 292 D CB -0.004 40.848 40.800 0.086 0.000 1.015 292 D HN 0.462 nan 8.370 nan 0.000 0.502 293 Y N -0.635 119.598 120.300 -0.112 0.000 2.698 293 Y HA 0.710 5.260 4.550 -0.001 0.000 0.332 293 Y C -1.197 174.639 175.900 -0.107 0.000 1.119 293 Y CA -1.249 56.791 58.100 -0.101 0.000 1.109 293 Y CB 1.489 39.902 38.460 -0.079 0.000 1.308 293 Y HN -0.186 nan 8.280 nan 0.000 0.499 294 K N 2.046 122.105 120.400 -0.569 0.000 2.541 294 K HA 0.401 4.721 4.320 -0.001 0.000 0.250 294 K C -3.062 173.355 176.600 -0.305 0.000 0.950 294 K CA -2.101 53.836 56.287 -0.584 0.000 0.805 294 K CB 2.215 34.278 32.500 -0.730 0.000 1.166 294 K HN 0.381 nan 8.250 nan 0.000 0.430 295 P HA 0.031 nan 4.420 nan 0.000 0.266 295 P C -0.753 176.661 177.300 0.189 0.000 1.215 295 P CA -0.074 63.046 63.100 0.033 0.000 0.763 295 P CB 0.704 32.356 31.700 -0.079 0.000 0.806 296 S N 3.200 119.003 115.700 0.173 0.000 2.573 296 S HA -0.101 4.368 4.470 -0.001 0.000 0.297 296 S C 1.654 176.366 174.600 0.187 0.000 1.280 296 S CA -0.166 58.165 58.200 0.219 0.000 1.061 296 S CB 0.161 63.445 63.200 0.140 0.000 0.812 296 S HN 0.530 nan 8.310 nan 0.000 0.500 297 R N 1.540 122.177 120.500 0.229 0.000 2.341 297 R HA -0.109 4.231 4.340 -0.001 0.000 0.213 297 R C 1.501 177.777 176.300 -0.040 0.000 1.082 297 R CA 1.647 57.734 56.100 -0.020 0.000 1.017 297 R CB -1.061 29.189 30.300 -0.084 0.000 0.860 297 R HN 0.754 nan 8.270 nan 0.000 0.473 298 T N -2.592 111.964 114.554 0.004 0.000 2.985 298 T HA -0.015 4.334 4.350 -0.001 0.000 0.266 298 T C 0.120 174.806 174.700 -0.024 0.000 1.076 298 T CA 0.394 62.492 62.100 -0.003 0.000 1.135 298 T CB -0.043 68.838 68.868 0.021 0.000 0.890 298 T HN 0.137 nan 8.240 nan 0.000 0.480 299 D N 1.335 121.714 120.400 -0.036 0.000 2.210 299 D HA 0.599 5.239 4.640 -0.001 0.000 0.249 299 D C 0.634 176.863 176.300 -0.118 0.000 1.062 299 D CA -0.197 53.770 54.000 -0.054 0.000 0.891 299 D CB 1.271 42.049 40.800 -0.036 0.000 1.186 299 D HN 0.374 nan 8.370 nan 0.000 0.432 300 G N -0.007 108.742 108.800 -0.086 0.000 2.563 300 G HA2 0.064 4.024 3.960 -0.001 0.000 0.283 300 G HA3 0.064 4.024 3.960 -0.001 0.000 0.283 300 G C 0.295 175.109 174.900 -0.143 0.000 1.309 300 G CA -0.286 44.758 45.100 -0.093 0.000 1.022 300 G HN 0.535 nan 8.290 nan 0.000 0.501 301 Y N -0.671 119.596 120.300 -0.056 0.000 2.403 301 Y HA -0.126 4.424 4.550 -0.000 0.000 0.291 301 Y C 2.596 178.471 175.900 -0.041 0.000 1.143 301 Y CA 1.540 59.583 58.100 -0.095 0.000 1.257 301 Y CB 0.200 38.675 38.460 0.026 0.000 0.984 301 Y HN 0.374 nan 8.280 nan 0.000 0.550 302 D N -0.874 119.625 120.400 0.166 0.000 2.117 302 D HA -0.153 4.486 4.640 -0.001 0.000 0.197 302 D C 2.405 178.755 176.300 0.084 0.000 0.987 302 D CA 1.501 55.601 54.000 0.167 0.000 0.829 302 D CB -0.794 40.080 40.800 0.122 0.000 0.961 302 D HN 0.388 nan 8.370 nan 0.000 0.460 303 G N 0.491 109.293 108.800 0.003 0.000 2.422 303 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.218 303 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.218 303 G C 1.827 176.671 174.900 -0.094 0.000 1.146 303 G CA 0.909 45.992 45.100 -0.028 0.000 0.769 303 G HN 0.230 nan 8.290 nan 0.000 0.547 304 V N 0.024 119.781 119.914 -0.260 0.000 2.233 304 V HA -0.226 3.894 4.120 -0.001 0.000 0.247 304 V C 2.481 178.329 176.094 -0.411 0.000 1.050 304 V CA 2.133 64.144 62.300 -0.482 0.000 1.010 304 V CB -0.856 30.460 31.823 -0.844 0.000 0.637 304 V HN 0.664 nan 8.190 nan 0.000 0.444 305 W N -0.072 121.269 121.300 0.067 0.000 2.402 305 W HA -0.059 4.601 4.660 -0.000 0.000 0.286 305 W C 2.254 178.772 176.519 -0.001 0.000 1.221 305 W CA 0.574 57.930 57.345 0.018 0.000 1.257 305 W CB -0.585 28.889 29.460 0.024 0.000 1.120 305 W HN 0.226 nan 8.180 nan 0.000 0.551 306 D N 0.405 120.891 120.400 0.142 0.000 2.097 306 D HA -0.209 4.431 4.640 -0.001 0.000 0.195 306 D C 2.355 178.670 176.300 0.024 0.000 0.989 306 D CA 2.338 56.385 54.000 0.078 0.000 0.827 306 D CB -0.940 39.898 40.800 0.063 0.000 0.966 306 D HN 0.162 nan 8.370 nan 0.000 0.456 307 S N 0.773 116.482 115.700 0.016 0.000 2.370 307 S HA -0.136 4.333 4.470 -0.001 0.000 0.226 307 S C 2.199 176.726 174.600 -0.121 0.000 1.033 307 S CA 1.574 59.766 58.200 -0.014 0.000 1.011 307 S CB -0.415 62.879 63.200 0.156 0.000 0.852 307 S HN 0.235 nan 8.310 nan 0.000 0.457 308 A N 2.164 124.985 122.820 0.001 0.000 1.902 308 A HA -0.071 4.249 4.320 -0.001 0.000 0.217 308 A C 2.260 179.794 177.584 -0.084 0.000 1.181 308 A CA 1.824 53.842 52.037 -0.032 0.000 0.623 308 A CB -0.775 18.132 19.000 -0.155 0.000 0.818 308 A HN 0.672 nan 8.150 nan 0.000 0.443 309 K N -0.324 120.040 120.400 -0.059 0.000 2.025 309 K HA -0.048 4.271 4.320 -0.001 0.000 0.207 309 K C 2.161 178.686 176.600 -0.124 0.000 1.049 309 K CA 1.228 57.484 56.287 -0.053 0.000 0.933 309 K CB -0.371 32.136 32.500 0.011 0.000 0.714 309 K HN 0.331 nan 8.250 nan 0.000 0.438 310 A N 1.738 124.467 122.820 -0.150 0.000 1.908 310 A HA -0.231 4.089 4.320 -0.001 0.000 0.218 310 A C 1.898 179.288 177.584 -0.325 0.000 1.181 310 A CA 1.839 53.766 52.037 -0.183 0.000 0.627 310 A CB -0.786 18.106 19.000 -0.180 0.000 0.818 310 A HN 0.417 nan 8.150 nan 0.000 0.445 311 N N -0.182 118.180 118.700 -0.562 0.000 2.036 311 N HA -0.176 4.564 4.740 -0.001 0.000 0.195 311 N C 1.852 176.872 175.510 -0.817 0.000 1.037 311 N CA 2.109 54.596 53.050 -0.938 0.000 0.855 311 N CB -0.399 37.081 38.487 -1.678 0.000 1.033 311 N HN 0.610 nan 8.380 nan 0.000 0.423 312 M N 0.260 119.421 119.600 -0.731 0.000 2.200 312 M HA -0.036 4.444 4.480 -0.001 0.000 0.265 312 M C 2.213 178.405 176.300 -0.179 0.000 1.066 312 M CA 0.923 55.821 55.300 -0.670 0.000 1.127 312 M CB -0.211 32.059 32.600 -0.549 0.000 1.379 312 M HN -0.016 nan 8.290 nan 0.000 0.420 313 S N 0.650 116.293 115.700 -0.094 0.000 2.348 313 S HA -0.096 4.374 4.470 -0.001 0.000 0.221 313 S C 1.981 176.622 174.600 0.067 0.000 1.033 313 S CA 1.211 59.422 58.200 0.018 0.000 1.010 313 S CB -0.222 62.983 63.200 0.008 0.000 0.891 313 S HN 0.351 nan 8.310 nan 0.000 0.442 314 M N 0.384 120.009 119.600 0.042 0.000 2.082 314 M HA -0.140 4.339 4.480 -0.001 0.000 0.258 314 M C 2.041 178.469 176.300 0.213 0.000 1.071 314 M CA 1.681 57.034 55.300 0.089 0.000 1.103 314 M CB -1.413 31.220 32.600 0.054 0.000 1.307 314 M HN 0.380 nan 8.290 nan 0.000 0.409 315 Y N 0.780 121.216 120.300 0.227 0.000 2.128 315 Y HA -0.217 4.333 4.550 -0.001 0.000 0.284 315 Y C 2.258 178.342 175.900 0.307 0.000 1.154 315 Y CA 1.785 60.114 58.100 0.382 0.000 1.149 315 Y CB -0.416 38.299 38.460 0.425 0.000 0.976 315 Y HN 0.135 nan 8.280 nan 0.000 0.505 316 L N -0.940 120.557 121.223 0.458 0.000 2.109 316 L HA -0.223 4.116 4.340 -0.001 0.000 0.207 316 L C 2.409 179.399 176.870 0.199 0.000 1.086 316 L CA 0.907 55.958 54.840 0.353 0.000 0.760 316 L CB -0.582 41.679 42.059 0.338 0.000 0.910 316 L HN 0.271 nan 8.230 nan 0.000 0.437 317 L N -0.447 120.866 121.223 0.150 0.000 2.046 317 L HA -0.251 4.088 4.340 -0.001 0.000 0.208 317 L C 2.524 179.449 176.870 0.090 0.000 1.077 317 L CA 1.330 56.228 54.840 0.098 0.000 0.747 317 L CB -0.464 41.635 42.059 0.067 0.000 0.896 317 L HN 0.286 nan 8.230 nan 0.000 0.432 318 L N -0.316 120.956 121.223 0.083 0.000 2.046 318 L HA -0.237 4.103 4.340 -0.001 0.000 0.208 318 L C 2.720 179.633 176.870 0.072 0.000 1.077 318 L CA 1.280 56.174 54.840 0.090 0.000 0.747 318 L CB -0.535 41.549 42.059 0.041 0.000 0.896 318 L HN 0.268 nan 8.230 nan 0.000 0.432 319 K N 0.609 121.016 120.400 0.011 0.000 2.032 319 K HA -0.271 4.049 4.320 -0.001 0.000 0.209 319 K C 2.081 178.730 176.600 0.081 0.000 1.048 319 K CA 1.980 58.280 56.287 0.022 0.000 0.927 319 K CB -0.066 32.486 32.500 0.088 0.000 0.712 319 K HN 0.377 nan 8.250 nan 0.000 0.441 320 E N 0.640 120.903 120.200 0.105 0.000 2.038 320 E HA -0.268 4.082 4.350 -0.001 0.000 0.195 320 E C 2.013 178.690 176.600 0.129 0.000 1.000 320 E CA 1.443 57.907 56.400 0.106 0.000 0.803 320 E CB -0.071 29.689 29.700 0.099 0.000 0.750 320 E HN 0.267 nan 8.360 nan 0.000 0.448 321 R N 0.255 120.852 120.500 0.161 0.000 2.081 321 R HA -0.066 4.273 4.340 -0.001 0.000 0.235 321 R C 2.529 179.056 176.300 0.378 0.000 1.131 321 R CA 1.374 57.617 56.100 0.239 0.000 0.960 321 R CB -0.404 29.998 30.300 0.170 0.000 0.856 321 R HN 0.308 nan 8.270 nan 0.000 0.436 322 A N 0.934 123.950 122.820 0.327 0.000 1.930 322 A HA -0.099 4.221 4.320 -0.001 0.000 0.217 322 A C 2.124 179.784 177.584 0.127 0.000 1.175 322 A CA 1.104 53.226 52.037 0.141 0.000 0.627 322 A CB -0.444 18.431 19.000 -0.207 0.000 0.815 322 A HN 0.169 nan 8.150 nan 0.000 0.443 323 L N -0.930 120.343 121.223 0.083 0.000 2.027 323 L HA -0.144 4.196 4.340 -0.001 0.000 0.206 323 L C 3.125 180.018 176.870 0.038 0.000 1.074 323 L CA 1.011 55.876 54.840 0.043 0.000 0.745 323 L CB -0.643 41.440 42.059 0.041 0.000 0.898 323 L HN 0.419 nan 8.230 nan 0.000 0.433 324 A N 0.157 123.022 122.820 0.076 0.000 1.883 324 A HA -0.288 4.032 4.320 -0.001 0.000 0.217 324 A C 2.250 179.763 177.584 -0.119 0.000 1.186 324 A CA 1.690 53.760 52.037 0.055 0.000 0.624 324 A CB -0.986 18.113 19.000 0.165 0.000 0.822 324 A HN 0.444 nan 8.150 nan 0.000 0.444 325 F N 0.301 120.047 119.950 -0.339 0.000 2.065 325 F HA -0.275 4.252 4.527 -0.000 0.000 0.298 325 F C 2.367 177.995 175.800 -0.287 0.000 1.112 325 F CA 1.949 59.601 58.000 -0.579 0.000 1.212 325 F CB 0.009 38.978 39.000 -0.052 0.000 0.975 325 F HN 0.069 nan 8.300 nan 0.000 0.476 326 R N 0.761 121.008 120.500 -0.421 0.000 2.189 326 R HA 0.059 4.399 4.340 -0.001 0.000 0.218 326 R C 2.104 178.281 176.300 -0.205 0.000 1.074 326 R CA 0.902 56.753 56.100 -0.416 0.000 0.991 326 R CB -1.491 28.656 30.300 -0.255 0.000 0.883 326 R HN 0.466 nan 8.270 nan 0.000 0.457 327 A N 0.754 123.494 122.820 -0.133 0.000 2.016 327 A HA -0.064 4.255 4.320 -0.001 0.000 0.217 327 A C 0.634 178.196 177.584 -0.038 0.000 1.162 327 A CA 0.182 52.184 52.037 -0.058 0.000 0.662 327 A CB -0.201 18.786 19.000 -0.022 0.000 0.812 327 A HN 0.129 nan 8.150 nan 0.000 0.450 328 D N -0.005 120.360 120.400 -0.057 0.000 2.401 328 D HA 0.161 4.801 4.640 -0.001 0.000 0.254 328 D C -1.636 174.680 176.300 0.027 0.000 1.192 328 D CA -1.908 52.110 54.000 0.030 0.000 0.885 328 D CB 1.129 41.991 40.800 0.103 0.000 1.147 328 D HN 0.035 nan 8.370 nan 0.000 0.478 329 P HA -0.130 nan 4.420 nan 0.000 0.217 329 P C 1.093 178.431 177.300 0.064 0.000 1.150 329 P CA 0.921 64.048 63.100 0.044 0.000 0.832 329 P CB 0.305 32.028 31.700 0.039 0.000 0.787 330 E N -0.087 120.166 120.200 0.089 0.000 2.070 330 E HA -0.163 4.187 4.350 -0.001 0.000 0.197 330 E C 1.818 178.492 176.600 0.123 0.000 1.004 330 E CA 1.370 57.835 56.400 0.107 0.000 0.805 330 E CB -1.016 28.763 29.700 0.132 0.000 0.744 330 E HN -0.080 nan 8.360 nan 0.000 0.451 331 V N 0.870 120.860 119.914 0.127 0.000 2.427 331 V HA -0.231 3.889 4.120 -0.001 0.000 0.248 331 V C 2.432 178.565 176.094 0.065 0.000 1.051 331 V CA 1.814 64.174 62.300 0.101 0.000 1.048 331 V CB -0.531 31.300 31.823 0.013 0.000 0.666 331 V HN 0.332 nan 8.190 nan 0.000 0.456 332 Q N -0.507 119.329 119.800 0.061 0.000 2.084 332 Q HA -0.203 4.136 4.340 -0.001 0.000 0.202 332 Q C 2.365 178.470 176.000 0.175 0.000 0.978 332 Q CA 1.306 57.185 55.803 0.127 0.000 0.844 332 Q CB -0.339 28.451 28.738 0.086 0.000 0.898 332 Q HN 0.543 nan 8.270 nan 0.000 0.426 333 E N 0.649 120.921 120.200 0.119 0.000 2.051 333 E HA -0.109 4.241 4.350 -0.001 0.000 0.192 333 E C 1.878 178.549 176.600 0.120 0.000 0.991 333 E CA 1.197 57.663 56.400 0.109 0.000 0.799 333 E CB -0.164 29.582 29.700 0.078 0.000 0.748 333 E HN 0.281 nan 8.360 nan 0.000 0.449 334 A N 0.762 123.653 122.820 0.118 0.000 1.908 334 A HA -0.206 4.113 4.320 -0.001 0.000 0.218 334 A C 2.398 180.055 177.584 0.123 0.000 1.181 334 A CA 2.048 54.156 52.037 0.119 0.000 0.627 334 A CB -0.596 18.489 19.000 0.142 0.000 0.818 334 A HN 0.279 nan 8.150 nan 0.000 0.445 335 M N -0.961 118.714 119.600 0.125 0.000 2.108 335 M HA -0.196 4.284 4.480 -0.001 0.000 0.261 335 M C 2.316 178.647 176.300 0.053 0.000 1.066 335 M CA 2.237 57.567 55.300 0.051 0.000 1.107 335 M CB -0.283 32.312 32.600 -0.007 0.000 1.356 335 M HN 0.559 nan 8.290 nan 0.000 0.406 336 K N -0.377 120.168 120.400 0.241 0.000 2.031 336 K HA -0.105 4.215 4.320 -0.001 0.000 0.205 336 K C 1.773 178.467 176.600 0.156 0.000 1.049 336 K CA 1.724 58.201 56.287 0.317 0.000 0.939 336 K CB -0.101 32.592 32.500 0.321 0.000 0.717 336 K HN 0.148 nan 8.250 nan 0.000 0.438 337 T N 0.674 115.289 114.554 0.102 0.000 2.665 337 T HA -0.110 4.240 4.350 -0.001 0.000 0.268 337 T C 1.815 176.516 174.700 0.003 0.000 1.035 337 T CA 1.885 64.007 62.100 0.036 0.000 1.151 337 T CB -0.224 68.659 68.868 0.025 0.000 0.862 337 T HN 0.237 nan 8.240 nan 0.000 0.438 338 S N -0.237 115.484 115.700 0.035 0.000 2.561 338 S HA 0.290 4.759 4.470 -0.001 0.000 0.225 338 S C 1.694 176.398 174.600 0.173 0.000 0.977 338 S CA 0.607 58.829 58.200 0.037 0.000 0.926 338 S CB -0.115 63.147 63.200 0.104 0.000 0.769 338 S HN 0.795 nan 8.310 nan 0.000 0.533 339 G N 0.719 109.602 108.800 0.138 0.000 2.136 339 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.242 339 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.242 339 G C 0.730 175.694 174.900 0.107 0.000 0.989 339 G CA 0.298 45.500 45.100 0.169 0.000 0.682 339 G HN 0.390 nan 8.290 nan 0.000 0.522 340 V N -0.462 119.441 119.914 -0.019 0.000 2.343 340 V HA -0.099 4.020 4.120 -0.001 0.000 0.247 340 V C 2.407 178.327 176.094 -0.290 0.000 1.051 340 V CA 2.557 64.726 62.300 -0.217 0.000 1.036 340 V CB -0.693 30.896 31.823 -0.390 0.000 0.654 340 V HN 0.455 nan 8.190 nan 0.000 0.451 341 F N -0.129 119.866 119.950 0.075 0.000 2.293 341 F HA 0.004 4.531 4.527 -0.000 0.000 0.297 341 F C 2.462 178.293 175.800 0.052 0.000 1.089 341 F CA 0.965 58.998 58.000 0.054 0.000 1.377 341 F CB -0.411 38.615 39.000 0.043 0.000 1.051 341 F HN 0.068 nan 8.300 nan 0.000 0.511 342 E N 0.605 120.927 120.200 0.203 0.000 2.130 342 E HA -0.258 4.091 4.350 -0.001 0.000 0.196 342 E C 2.146 178.807 176.600 0.102 0.000 0.998 342 E CA 1.050 57.535 56.400 0.141 0.000 0.806 342 E CB -0.315 29.464 29.700 0.132 0.000 0.738 342 E HN 0.277 nan 8.360 nan 0.000 0.459 343 L N 0.150 121.420 121.223 0.078 0.000 2.187 343 L HA -0.105 4.235 4.340 -0.001 0.000 0.213 343 L C 2.082 178.969 176.870 0.029 0.000 1.100 343 L CA 1.988 56.850 54.840 0.038 0.000 0.765 343 L CB -0.598 41.463 42.059 0.002 0.000 0.904 343 L HN 0.092 nan 8.230 nan 0.000 0.437 344 G N -1.526 107.307 108.800 0.056 0.000 2.572 344 G HA2 -0.089 3.871 3.960 -0.001 0.000 0.216 344 G HA3 -0.089 3.871 3.960 -0.001 0.000 0.216 344 G C 0.445 175.379 174.900 0.056 0.000 1.133 344 G CA -0.187 44.948 45.100 0.058 0.000 0.791 344 G HN 0.469 nan 8.290 nan 0.000 0.538 345 E N 1.838 122.073 120.200 0.059 0.000 2.290 345 E HA 0.296 4.645 4.350 -0.001 0.000 0.277 345 E C 0.450 177.071 176.600 0.034 0.000 1.035 345 E CA -0.297 56.132 56.400 0.048 0.000 0.873 345 E CB 0.704 30.435 29.700 0.053 0.000 1.029 345 E HN 0.236 nan 8.360 nan 0.000 0.419 346 T N 0.630 115.200 114.554 0.028 0.000 2.906 346 T HA -0.045 4.305 4.350 -0.001 0.000 0.320 346 T C 1.144 175.854 174.700 0.016 0.000 1.088 346 T CA -0.318 61.793 62.100 0.019 0.000 1.120 346 T CB 1.002 69.880 68.868 0.017 0.000 1.000 346 T HN 0.337 nan 8.240 nan 0.000 0.550 347 T N 1.716 116.274 114.554 0.008 0.000 2.770 347 T HA 0.112 4.462 4.350 -0.001 0.000 0.263 347 T C 0.998 175.698 174.700 0.001 0.000 1.039 347 T CA 0.675 62.776 62.100 0.002 0.000 1.142 347 T CB -0.300 68.562 68.868 -0.011 0.000 0.868 347 T HN 0.417 nan 8.240 nan 0.000 0.435 348 L N 1.623 122.845 121.223 -0.001 0.000 2.468 348 L HA 0.309 4.649 4.340 -0.001 0.000 0.254 348 L C 0.461 177.334 176.870 0.006 0.000 1.171 348 L CA -0.899 53.940 54.840 -0.001 0.000 0.809 348 L CB 0.373 42.429 42.059 -0.005 0.000 1.155 348 L HN 0.182 nan 8.230 nan 0.000 0.473 349 N N 0.150 118.854 118.700 0.007 0.000 2.458 349 N HA 0.352 5.092 4.740 -0.001 0.000 0.271 349 N C -0.408 175.107 175.510 0.008 0.000 1.210 349 N CA -0.548 52.508 53.050 0.010 0.000 0.978 349 N CB 1.083 39.578 38.487 0.013 0.000 1.206 349 N HN 0.627 nan 8.380 nan 0.000 0.536 350 A N -0.098 122.728 122.820 0.009 0.000 2.548 350 A HA 0.393 4.713 4.320 -0.001 0.000 0.247 350 A C 1.194 178.781 177.584 0.005 0.000 1.067 350 A CA 0.528 52.569 52.037 0.007 0.000 0.757 350 A CB -1.119 17.886 19.000 0.007 0.000 0.996 350 A HN 0.922 nan 8.150 nan 0.000 0.504 351 G N 1.892 110.693 108.800 0.003 0.000 2.372 351 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.297 351 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.297 351 G C -0.069 174.832 174.900 0.001 0.000 1.005 351 G CA 0.761 45.862 45.100 0.001 0.000 1.173 351 G HN 1.195 nan 8.290 nan 0.000 0.511 352 E N 0.013 120.213 120.200 0.000 0.000 2.183 352 E HA 0.676 5.026 4.350 -0.001 0.000 0.271 352 E C 0.703 177.300 176.600 -0.005 0.000 0.919 352 E CA -0.246 56.153 56.400 -0.001 0.000 0.781 352 E CB 1.154 30.854 29.700 0.000 0.000 1.140 352 E HN 0.464 nan 8.360 nan 0.000 0.402 353 S N 2.577 118.273 115.700 -0.007 0.000 2.758 353 S HA 0.596 5.066 4.470 -0.001 0.000 0.292 353 S C 1.175 175.764 174.600 -0.019 0.000 1.131 353 S CA -0.182 58.010 58.200 -0.012 0.000 0.997 353 S CB 1.358 64.552 63.200 -0.011 0.000 1.111 353 S HN 0.661 nan 8.310 nan 0.000 0.552 354 A N 1.189 123.994 122.820 -0.025 0.000 1.859 354 A HA 0.031 4.350 4.320 -0.001 0.000 0.217 354 A C 2.438 179.998 177.584 -0.039 0.000 1.198 354 A CA 2.491 54.506 52.037 -0.038 0.000 0.629 354 A CB -1.913 17.063 19.000 -0.040 0.000 0.830 354 A HN 1.431 nan 8.150 nan 0.000 0.446 355 A N -0.228 122.575 122.820 -0.029 0.000 1.869 355 A HA -0.295 4.024 4.320 -0.001 0.000 0.218 355 A C 1.848 179.423 177.584 -0.014 0.000 1.203 355 A CA 2.240 54.263 52.037 -0.022 0.000 0.638 355 A CB -0.974 18.017 19.000 -0.015 0.000 0.831 355 A HN 0.518 nan 8.150 nan 0.000 0.450 356 D N -0.632 119.762 120.400 -0.010 0.000 2.126 356 D HA -0.178 4.462 4.640 -0.001 0.000 0.190 356 D C 1.886 178.185 176.300 -0.002 0.000 1.001 356 D CA 1.784 55.782 54.000 -0.003 0.000 0.841 356 D CB -0.484 40.315 40.800 -0.002 0.000 0.949 356 D HN 0.399 nan 8.370 nan 0.000 0.446 357 L N 0.028 121.243 121.223 -0.013 0.000 2.093 357 L HA -0.063 4.277 4.340 -0.001 0.000 0.208 357 L C 2.287 179.144 176.870 -0.022 0.000 1.085 357 L CA 1.331 56.161 54.840 -0.016 0.000 0.755 357 L CB -0.335 41.704 42.059 -0.033 0.000 0.904 357 L HN -0.034 nan 8.230 nan 0.000 0.435 358 M N -0.543 119.030 119.600 -0.045 0.000 2.159 358 M HA -0.207 4.273 4.480 -0.001 0.000 0.263 358 M C 1.975 178.281 176.300 0.010 0.000 1.063 358 M CA 1.935 57.195 55.300 -0.066 0.000 1.110 358 M CB -0.546 31.999 32.600 -0.091 0.000 1.374 358 M HN 0.352 nan 8.290 nan 0.000 0.411 359 N N 0.461 119.175 118.700 0.023 0.000 2.171 359 N HA -0.114 4.626 4.740 -0.001 0.000 0.184 359 N C 0.226 175.773 175.510 0.062 0.000 1.021 359 N CA 0.686 53.762 53.050 0.044 0.000 0.854 359 N CB -0.057 38.445 38.487 0.026 0.000 0.994 359 N HN 0.143 nan 8.380 nan 0.000 0.426 360 D N -0.490 119.943 120.400 0.054 0.000 2.479 360 D HA -0.072 4.568 4.640 -0.001 0.000 0.257 360 D C 1.064 177.425 176.300 0.101 0.000 1.230 360 D CA 0.261 54.300 54.000 0.065 0.000 0.912 360 D CB 0.556 41.389 40.800 0.055 0.000 1.130 360 D HN 0.205 nan 8.370 nan 0.000 0.515 361 S N 3.421 119.178 115.700 0.094 0.000 2.402 361 S HA -0.137 4.333 4.470 -0.001 0.000 0.229 361 S C 1.961 176.633 174.600 0.119 0.000 1.021 361 S CA 1.060 59.321 58.200 0.102 0.000 0.974 361 S CB -0.183 63.057 63.200 0.068 0.000 0.800 361 S HN 0.529 nan 8.310 nan 0.000 0.484 362 A N 1.061 123.949 122.820 0.115 0.000 1.933 362 A HA 0.029 4.348 4.320 -0.001 0.000 0.218 362 A C 2.437 180.161 177.584 0.234 0.000 1.175 362 A CA 1.908 54.031 52.037 0.143 0.000 0.628 362 A CB -1.084 17.981 19.000 0.110 0.000 0.814 362 A HN 0.603 nan 8.150 nan 0.000 0.444 363 S N -2.448 113.363 115.700 0.184 0.000 2.428 363 S HA 0.129 4.598 4.470 -0.001 0.000 0.230 363 S C 1.149 175.846 174.600 0.162 0.000 1.014 363 S CA 1.341 59.619 58.200 0.130 0.000 0.957 363 S CB -0.168 63.076 63.200 0.074 0.000 0.784 363 S HN 0.650 nan 8.310 nan 0.000 0.499 364 F N 0.218 120.202 119.950 0.057 0.000 1.901 364 F HA 0.515 5.041 4.527 -0.001 0.000 0.224 364 F C 1.945 177.819 175.800 0.123 0.000 1.236 364 F CA 0.274 58.307 58.000 0.055 0.000 1.304 364 F CB -0.723 38.278 39.000 0.003 0.000 1.866 364 F HN -0.030 nan 8.300 nan 0.000 0.262 365 A N 0.419 123.206 122.820 -0.056 0.000 1.903 365 A HA -0.098 4.222 4.320 -0.001 0.000 0.219 365 A C 1.970 179.514 177.584 -0.068 0.000 1.191 365 A CA 2.154 54.102 52.037 -0.148 0.000 0.638 365 A CB -1.773 17.233 19.000 0.009 0.000 0.823 365 A HN 0.710 nan 8.150 nan 0.000 0.451 366 G N -2.386 106.429 108.800 0.025 0.000 3.605 366 G HA2 0.393 4.353 3.960 -0.001 0.000 0.277 366 G HA3 0.393 4.353 3.960 -0.001 0.000 0.277 366 G C -0.049 174.877 174.900 0.044 0.000 1.093 366 G CA -0.388 44.721 45.100 0.015 0.000 0.821 366 G HN 0.326 nan 8.290 nan 0.000 0.532 367 F N 1.571 121.485 119.950 -0.060 0.000 2.438 367 F HA 0.362 4.889 4.527 -0.001 0.000 0.356 367 F C -0.150 175.624 175.800 -0.043 0.000 1.099 367 F CA -1.249 56.734 58.000 -0.029 0.000 1.185 367 F CB 1.277 40.281 39.000 0.006 0.000 1.115 367 F HN -0.020 nan 8.300 nan 0.000 0.526 368 D N 5.721 125.670 120.400 -0.752 0.000 2.494 368 D HA 0.259 4.899 4.640 -0.001 0.000 0.217 368 D C 0.915 176.801 176.300 -0.689 0.000 1.153 368 D CA 0.274 53.954 54.000 -0.533 0.000 0.954 368 D CB 0.941 41.537 40.800 -0.340 0.000 1.034 368 D HN 0.689 nan 8.370 nan 0.000 0.518 369 A N 4.089 126.702 122.820 -0.345 0.000 1.908 369 A HA -0.198 4.122 4.320 -0.001 0.000 0.218 369 A C 1.926 179.498 177.584 -0.020 0.000 1.181 369 A CA 1.167 53.211 52.037 0.012 0.000 0.627 369 A CB -0.185 18.935 19.000 0.201 0.000 0.818 369 A HN 0.493 nan 8.150 nan 0.000 0.445 370 E N 0.198 120.363 120.200 -0.057 0.000 2.077 370 E HA -0.125 4.224 4.350 -0.001 0.000 0.193 370 E C 2.325 178.888 176.600 -0.062 0.000 0.989 370 E CA 1.281 57.659 56.400 -0.037 0.000 0.800 370 E CB -0.937 28.741 29.700 -0.036 0.000 0.746 370 E HN 0.584 nan 8.360 nan 0.000 0.452 371 A N 1.846 124.596 122.820 -0.117 0.000 1.883 371 A HA -0.102 4.218 4.320 -0.001 0.000 0.217 371 A C 2.472 179.993 177.584 -0.105 0.000 1.186 371 A CA 2.373 54.337 52.037 -0.122 0.000 0.624 371 A CB -0.729 18.164 19.000 -0.178 0.000 0.822 371 A HN 0.283 nan 8.150 nan 0.000 0.444 372 A N -0.291 122.454 122.820 -0.125 0.000 1.933 372 A HA 0.193 4.513 4.320 -0.001 0.000 0.218 372 A C 2.376 179.981 177.584 0.036 0.000 1.175 372 A CA 1.852 53.881 52.037 -0.015 0.000 0.628 372 A CB -0.880 18.211 19.000 0.152 0.000 0.814 372 A HN 1.139 nan 8.150 nan 0.000 0.444 373 A N -0.490 122.361 122.820 0.051 0.000 2.172 373 A HA -0.072 4.247 4.320 -0.001 0.000 0.216 373 A C 1.739 179.343 177.584 0.033 0.000 1.154 373 A CA 1.271 53.352 52.037 0.074 0.000 0.701 373 A CB -0.397 18.648 19.000 0.074 0.000 0.789 373 A HN 0.651 nan 8.150 nan 0.000 0.465 374 E N -0.521 119.671 120.200 -0.014 0.000 2.371 374 E HA -0.033 4.316 4.350 -0.001 0.000 0.194 374 E C 0.922 177.473 176.600 -0.081 0.000 1.012 374 E CA -0.324 56.054 56.400 -0.036 0.000 0.860 374 E CB 0.004 29.677 29.700 -0.045 0.000 0.811 374 E HN 0.510 nan 8.360 nan 0.000 0.502 375 R N 2.295 122.708 120.500 -0.146 0.000 2.504 375 R HA -0.057 4.282 4.340 -0.001 0.000 0.291 375 R C -0.115 175.997 176.300 -0.312 0.000 0.974 375 R CA 0.081 56.002 56.100 -0.298 0.000 1.077 375 R CB 0.154 30.116 30.300 -0.563 0.000 0.926 375 R HN -0.100 nan 8.270 nan 0.000 0.407 376 N N 4.832 123.377 118.700 -0.259 0.000 2.482 376 N HA 0.008 4.747 4.740 -0.001 0.000 0.242 376 N C -0.024 175.326 175.510 -0.267 0.000 1.100 376 N CA -0.027 52.922 53.050 -0.168 0.000 0.946 376 N CB 0.156 38.585 38.487 -0.096 0.000 1.227 376 N HN 0.528 nan 8.380 nan 0.000 0.508 377 F N 3.242 123.029 119.950 -0.273 0.000 2.269 377 F HA 0.027 4.553 4.527 -0.001 0.000 0.301 377 F C 1.810 177.252 175.800 -0.596 0.000 1.082 377 F CA 0.925 58.566 58.000 -0.598 0.000 1.360 377 F CB -0.200 38.198 39.000 -1.003 0.000 1.041 377 F HN 0.651 nan 8.300 nan 0.000 0.512 378 A N -0.318 122.401 122.820 -0.167 0.000 2.667 378 A HA -0.275 4.045 4.320 -0.001 0.000 0.298 378 A C 0.952 178.554 177.584 0.030 0.000 1.483 378 A CA 0.692 52.701 52.037 -0.048 0.000 0.738 378 A CB -2.487 16.491 19.000 -0.037 0.000 1.067 378 A HN 0.535 nan 8.150 nan 0.000 0.451 379 F N -0.840 119.182 119.950 0.119 0.000 2.335 379 F HA 0.002 4.529 4.527 -0.001 0.000 0.296 379 F C 2.196 178.042 175.800 0.076 0.000 1.091 379 F CA 1.075 59.128 58.000 0.088 0.000 1.399 379 F CB -0.118 38.914 39.000 0.054 0.000 1.067 379 F HN 0.499 nan 8.300 nan 0.000 0.520 380 I N -0.055 120.662 120.570 0.245 0.000 2.142 380 I HA -0.298 3.872 4.170 -0.001 0.000 0.240 380 I C 2.641 178.842 176.117 0.140 0.000 1.078 380 I CA 1.290 62.685 61.300 0.157 0.000 1.343 380 I CB -0.533 37.535 38.000 0.113 0.000 1.046 380 I HN 0.036 nan 8.210 nan 0.000 0.405 381 R N 0.873 121.451 120.500 0.129 0.000 2.083 381 R HA -0.223 4.117 4.340 -0.001 0.000 0.237 381 R C 2.407 178.803 176.300 0.160 0.000 1.137 381 R CA 1.771 57.942 56.100 0.118 0.000 0.951 381 R CB -0.408 29.948 30.300 0.094 0.000 0.851 381 R HN 0.231 nan 8.270 nan 0.000 0.434 382 L N 1.415 122.757 121.223 0.199 0.000 2.046 382 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 382 L C 1.733 178.768 176.870 0.274 0.000 1.077 382 L CA 2.059 57.054 54.840 0.258 0.000 0.747 382 L CB -0.827 41.401 42.059 0.282 0.000 0.896 382 L HN 0.185 nan 8.230 nan 0.000 0.432 383 N N -1.224 117.610 118.700 0.223 0.000 2.188 383 N HA -0.245 4.495 4.740 -0.001 0.000 0.184 383 N C 1.920 177.515 175.510 0.142 0.000 1.018 383 N CA 1.183 54.348 53.050 0.191 0.000 0.858 383 N CB -0.118 38.450 38.487 0.135 0.000 0.989 383 N HN 0.451 nan 8.380 nan 0.000 0.426 384 Q N 0.411 120.280 119.800 0.115 0.000 2.084 384 Q HA -0.032 4.308 4.340 -0.001 0.000 0.202 384 Q C 1.896 177.938 176.000 0.069 0.000 0.978 384 Q CA 1.406 57.250 55.803 0.069 0.000 0.844 384 Q CB -0.377 28.396 28.738 0.058 0.000 0.898 384 Q HN 0.468 nan 8.270 nan 0.000 0.426 385 L N -0.308 120.999 121.223 0.140 0.000 1.989 385 L HA -0.233 4.107 4.340 -0.001 0.000 0.211 385 L C 2.431 179.418 176.870 0.196 0.000 1.071 385 L CA 1.306 56.272 54.840 0.209 0.000 0.749 385 L CB -0.946 41.297 42.059 0.306 0.000 0.890 385 L HN 0.354 nan 8.230 nan 0.000 0.431 386 A N 0.331 123.232 122.820 0.134 0.000 1.892 386 A HA -0.219 4.101 4.320 -0.001 0.000 0.218 386 A C 2.137 179.483 177.584 -0.397 0.000 1.188 386 A CA 1.764 53.601 52.037 -0.335 0.000 0.631 386 A CB -0.633 18.286 19.000 -0.136 0.000 0.822 386 A HN 0.340 nan 8.150 nan 0.000 0.447 387 I N -0.074 120.368 120.570 -0.214 0.000 2.286 387 I HA -0.212 3.958 4.170 -0.001 0.000 0.248 387 I C 2.265 178.229 176.117 -0.254 0.000 1.115 387 I CA 1.587 62.734 61.300 -0.256 0.000 1.392 387 I CB -1.674 36.253 38.000 -0.122 0.000 1.065 387 I HN 0.476 nan 8.210 nan 0.000 0.418 388 E N -0.325 119.770 120.200 -0.174 0.000 2.106 388 E HA -0.196 4.153 4.350 -0.001 0.000 0.192 388 E C 2.204 178.650 176.600 -0.256 0.000 0.984 388 E CA 0.764 57.054 56.400 -0.182 0.000 0.806 388 E CB -0.065 29.552 29.700 -0.138 0.000 0.750 388 E HN 0.555 nan 8.360 nan 0.000 0.458 389 H N 0.104 119.059 119.070 -0.192 0.000 2.333 389 H HA -0.085 4.471 4.556 -0.001 0.000 0.302 389 H C 2.327 177.440 175.328 -0.359 0.000 1.075 389 H CA 1.064 57.010 56.048 -0.171 0.000 1.348 389 H CB -0.110 29.641 29.762 -0.018 0.000 1.393 389 H HN 0.123 nan 8.280 nan 0.000 0.509 390 L N 1.130 121.991 121.223 -0.603 0.000 2.079 390 L HA -0.145 4.195 4.340 -0.001 0.000 0.210 390 L C 2.004 178.666 176.870 -0.348 0.000 1.081 390 L CA 1.366 55.784 54.840 -0.703 0.000 0.752 390 L CB -0.581 40.856 42.059 -1.037 0.000 0.896 390 L HN 0.153 nan 8.230 nan 0.000 0.433 391 L N -0.140 120.926 121.223 -0.262 0.000 2.599 391 L HA 0.161 4.501 4.340 -0.001 0.000 0.230 391 L C 1.246 178.039 176.870 -0.127 0.000 1.141 391 L CA 0.461 55.198 54.840 -0.172 0.000 0.877 391 L CB -1.214 40.753 42.059 -0.152 0.000 1.009 391 L HN 0.565 nan 8.230 nan 0.000 0.447 392 G N 1.201 109.928 108.800 -0.122 0.000 2.371 392 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.299 392 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.299 392 G C 0.734 175.583 174.900 -0.084 0.000 1.014 392 G CA 0.668 45.721 45.100 -0.079 0.000 1.097 392 G HN 0.560 nan 8.290 nan 0.000 0.512 393 S N -1.948 113.680 115.700 -0.119 0.000 2.603 393 S HA 0.510 4.979 4.470 -0.001 0.000 0.232 393 S C 0.876 175.402 174.600 -0.124 0.000 1.016 393 S CA 0.021 58.160 58.200 -0.101 0.000 0.976 393 S CB 1.028 64.170 63.200 -0.097 0.000 0.921 393 S HN 0.651 nan 8.310 nan 0.000 0.516 394 R N 0.000 120.385 120.500 -0.192 0.000 2.786 394 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 394 R CA 0.000 55.926 56.100 -0.291 0.000 0.921 394 R CB 0.000 29.894 30.300 -0.676 0.000 0.687 394 R HN 0.000 nan 8.270 nan 0.000 0.535