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 3pxr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRXXXX TEGVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYT HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.326 176.300 0.044 0.000 1.140 1 M CA 0.000 55.326 55.300 0.043 0.000 0.988 1 M CB 0.000 32.572 32.600 -0.048 0.000 1.302 2 E N 1.251 121.434 120.200 -0.028 0.000 2.501 2 E HA -0.018 4.332 4.350 -0.000 0.000 0.203 2 E C 1.049 177.584 176.600 -0.108 0.000 1.072 2 E CA 0.684 57.054 56.400 -0.049 0.000 0.885 2 E CB -0.224 29.447 29.700 -0.050 0.000 0.813 2 E HN 0.498 nan 8.360 nan 0.000 0.556 3 N N -0.205 118.372 118.700 -0.205 0.000 2.446 3 N HA -0.010 4.730 4.740 -0.000 0.000 0.179 3 N C -0.039 175.096 175.510 -0.626 0.000 1.054 3 N CA 0.363 53.150 53.050 -0.438 0.000 0.905 3 N CB 0.225 38.334 38.487 -0.630 0.000 0.973 3 N HN 0.048 nan 8.380 nan 0.000 0.448 4 F N 0.704 120.605 119.950 -0.082 0.000 2.523 4 F HA 0.387 4.914 4.527 0.000 0.000 0.329 4 F C 0.513 176.270 175.800 -0.072 0.000 1.061 4 F CA -0.899 57.054 58.000 -0.078 0.000 0.967 4 F CB 1.098 40.040 39.000 -0.096 0.000 1.218 4 F HN -0.336 nan 8.300 nan 0.000 0.480 5 Q N 1.769 121.647 119.800 0.129 0.000 2.368 5 Q HA 0.187 4.527 4.340 -0.000 0.000 0.256 5 Q C -0.533 175.488 176.000 0.034 0.000 0.980 5 Q CA -1.010 54.822 55.803 0.048 0.000 0.887 5 Q CB 1.250 30.001 28.738 0.023 0.000 1.221 5 Q HN 0.319 nan 8.270 nan 0.000 0.458 6 K N 1.872 122.279 120.400 0.010 0.000 5.128 6 K HA -0.197 4.123 4.320 -0.000 0.000 0.371 6 K C -1.098 175.485 176.600 -0.030 0.000 0.786 6 K CA 0.233 56.511 56.287 -0.014 0.000 0.982 6 K CB -0.648 31.846 32.500 -0.011 0.000 1.986 6 K HN 0.577 nan 8.250 nan 0.000 0.340 7 V N 3.310 123.182 119.914 -0.069 0.000 2.732 7 V HA 0.347 4.467 4.120 -0.000 0.000 0.297 7 V C 0.208 176.257 176.094 -0.075 0.000 1.060 7 V CA 0.129 62.360 62.300 -0.115 0.000 1.038 7 V CB 1.204 32.873 31.823 -0.257 0.000 1.003 7 V HN 0.726 nan 8.190 nan 0.000 0.481 8 E N 5.079 125.288 120.200 0.016 0.000 2.256 8 E HA 0.432 4.782 4.350 -0.000 0.000 0.268 8 E C -0.800 175.962 176.600 0.270 0.000 0.877 8 E CA -0.844 55.619 56.400 0.105 0.000 0.757 8 E CB 1.474 31.204 29.700 0.051 0.000 1.183 8 E HN 0.633 nan 8.360 nan 0.000 0.418 9 K N 3.482 124.105 120.400 0.371 0.000 2.485 9 K HA 0.077 4.397 4.320 -0.000 0.000 0.277 9 K C 0.360 177.010 176.600 0.082 0.000 0.990 9 K CA 0.348 56.783 56.287 0.247 0.000 0.994 9 K CB 0.326 32.925 32.500 0.166 0.000 0.906 9 K HN 0.829 nan 8.250 nan 0.000 0.488 10 I N -0.309 120.258 120.570 -0.005 0.000 4.050 10 I HA 0.400 4.570 4.170 -0.000 0.000 0.328 10 I C 0.108 176.214 176.117 -0.018 0.000 1.439 10 I CA -0.535 60.778 61.300 0.021 0.000 1.099 10 I CB 0.892 38.939 38.000 0.079 0.000 1.469 10 I HN 0.713 nan 8.210 nan 0.000 0.572 11 G N 1.368 110.125 108.800 -0.072 0.000 2.352 11 G HA2 0.156 4.116 3.960 -0.000 0.000 0.302 11 G HA3 0.156 4.116 3.960 -0.000 0.000 0.302 11 G C -2.127 172.712 174.900 -0.101 0.000 1.370 11 G CA -0.690 44.368 45.100 -0.070 0.000 0.918 11 G HN 0.283 nan 8.290 nan 0.000 0.610 12 E N -0.146 120.012 120.200 -0.069 0.000 2.185 12 E HA 0.597 4.947 4.350 -0.000 0.000 0.261 12 E C 0.542 177.118 176.600 -0.040 0.000 0.879 12 E CA -0.394 55.977 56.400 -0.048 0.000 0.756 12 E CB 1.154 30.831 29.700 -0.038 0.000 1.152 12 E HN 0.906 nan 8.360 nan 0.000 0.416 13 G N 1.819 110.604 108.800 -0.025 0.000 2.537 13 G HA2 0.113 4.073 3.960 -0.000 0.000 0.297 13 G HA3 0.113 4.073 3.960 -0.000 0.000 0.297 13 G C 0.731 175.572 174.900 -0.098 0.000 1.310 13 G CA -0.175 44.896 45.100 -0.048 0.000 1.027 13 G HN 0.541 nan 8.290 nan 0.000 0.505 14 T N -0.394 114.016 114.554 -0.241 0.000 2.684 14 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 14 T C 1.927 176.330 174.700 -0.495 0.000 1.036 14 T CA 2.000 63.828 62.100 -0.453 0.000 1.148 14 T CB -0.349 68.031 68.868 -0.814 0.000 0.863 14 T HN 0.461 nan 8.240 nan 0.000 0.436 15 Y N 0.712 120.973 120.300 -0.065 0.000 2.448 15 Y HA 0.446 4.996 4.550 0.000 0.000 0.289 15 Y C 1.598 177.361 175.900 -0.229 0.000 1.114 15 Y CA 0.045 58.039 58.100 -0.177 0.000 1.235 15 Y CB 0.029 38.374 38.460 -0.191 0.000 1.045 15 Y HN 0.344 nan 8.280 nan 0.000 0.554 16 G N -1.005 107.801 108.800 0.010 0.000 2.341 16 G HA2 0.313 4.273 3.960 -0.000 0.000 0.299 16 G HA3 0.313 4.273 3.960 -0.000 0.000 0.299 16 G C -1.776 173.165 174.900 0.068 0.000 1.274 16 G CA -0.550 44.556 45.100 0.010 0.000 0.853 16 G HN -0.084 nan 8.290 nan 0.000 0.493 17 V N -0.162 119.785 119.914 0.055 0.000 2.715 17 V HA 0.577 4.697 4.120 -0.000 0.000 0.299 17 V C -0.070 175.840 176.094 -0.307 0.000 1.054 17 V CA -0.212 61.996 62.300 -0.154 0.000 1.077 17 V CB 1.138 32.812 31.823 -0.249 0.000 0.972 17 V HN 0.703 nan 8.190 nan 0.000 0.484 18 V N 7.760 127.458 119.914 -0.359 0.000 2.417 18 V HA 0.520 4.640 4.120 -0.000 0.000 0.291 18 V C -0.817 175.056 176.094 -0.369 0.000 1.024 18 V CA -0.445 61.716 62.300 -0.231 0.000 0.861 18 V CB 1.328 33.113 31.823 -0.063 0.000 0.985 18 V HN 0.866 nan 8.190 nan 0.000 0.436 19 Y N 2.467 122.799 120.300 0.054 0.000 2.549 19 Y HA 0.579 5.129 4.550 -0.000 0.000 0.339 19 Y C 0.165 176.052 175.900 -0.022 0.000 1.053 19 Y CA -1.077 57.025 58.100 0.004 0.000 1.105 19 Y CB 1.679 40.114 38.460 -0.041 0.000 1.258 19 Y HN 0.446 nan 8.280 nan 0.000 0.478 20 K N 1.516 121.979 120.400 0.106 0.000 2.206 20 K HA 0.879 5.199 4.320 -0.000 0.000 0.264 20 K C -1.430 175.094 176.600 -0.127 0.000 0.967 20 K CA -0.465 55.769 56.287 -0.088 0.000 0.844 20 K CB 0.961 33.330 32.500 -0.218 0.000 1.099 20 K HN 0.842 nan 8.250 nan 0.000 0.441 21 A N 3.679 126.386 122.820 -0.188 0.000 2.587 21 A HA 0.546 4.866 4.320 -0.000 0.000 0.293 21 A C -1.563 175.991 177.584 -0.050 0.000 1.087 21 A CA -0.904 51.035 52.037 -0.163 0.000 0.692 21 A CB 1.556 20.310 19.000 -0.411 0.000 1.291 21 A HN 0.836 nan 8.150 nan 0.000 0.407 22 R N 1.729 122.273 120.500 0.074 0.000 2.437 22 R HA 0.315 4.655 4.340 -0.000 0.000 0.310 22 R C -0.794 175.662 176.300 0.260 0.000 0.955 22 R CA -0.594 55.576 56.100 0.117 0.000 0.851 22 R CB 0.933 31.255 30.300 0.035 0.000 1.161 22 R HN 0.814 nan 8.270 nan 0.000 0.446 23 N N 3.716 122.550 118.700 0.223 0.000 2.452 23 N HA -0.025 4.715 4.740 -0.000 0.000 0.266 23 N C 0.192 175.668 175.510 -0.056 0.000 1.209 23 N CA 0.392 53.450 53.050 0.013 0.000 0.929 23 N CB 1.038 39.512 38.487 -0.022 0.000 1.063 23 N HN 0.664 nan 8.380 nan 0.000 0.472 24 K N 2.607 122.928 120.400 -0.132 0.000 2.103 24 K HA -0.176 4.144 4.320 -0.000 0.000 0.207 24 K C 1.448 178.001 176.600 -0.079 0.000 1.048 24 K CA 1.105 57.339 56.287 -0.088 0.000 0.930 24 K CB 0.104 32.540 32.500 -0.107 0.000 0.716 24 K HN 0.411 nan 8.250 nan 0.000 0.444 25 L N 0.493 121.652 121.223 -0.107 0.000 2.084 25 L HA -0.106 4.234 4.340 -0.000 0.000 0.202 25 L C 2.549 179.388 176.870 -0.052 0.000 1.074 25 L CA 1.847 56.639 54.840 -0.079 0.000 0.757 25 L CB -0.635 41.366 42.059 -0.096 0.000 0.918 25 L HN 0.267 nan 8.230 nan 0.000 0.444 26 T N -4.220 110.304 114.554 -0.050 0.000 2.985 26 T HA 0.165 4.515 4.350 -0.000 0.000 0.266 26 T C 1.600 176.296 174.700 -0.006 0.000 1.076 26 T CA 0.702 62.788 62.100 -0.022 0.000 1.135 26 T CB -0.199 68.662 68.868 -0.011 0.000 0.890 26 T HN 0.508 nan 8.240 nan 0.000 0.480 27 G N 1.243 110.040 108.800 -0.005 0.000 2.199 27 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.254 27 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.254 27 G C -0.092 174.822 174.900 0.023 0.000 0.982 27 G CA 0.301 45.406 45.100 0.007 0.000 0.632 27 G HN 0.899 nan 8.290 nan 0.000 0.529 28 E N 0.439 120.660 120.200 0.035 0.000 2.414 28 E HA 0.381 4.731 4.350 -0.000 0.000 0.263 28 E C 0.160 176.796 176.600 0.059 0.000 1.000 28 E CA -0.283 56.148 56.400 0.052 0.000 0.914 28 E CB 0.640 30.379 29.700 0.064 0.000 0.948 28 E HN 0.159 nan 8.360 nan 0.000 0.444 29 V N 6.100 126.033 119.914 0.031 0.000 2.407 29 V HA 0.332 4.452 4.120 -0.000 0.000 0.278 29 V C 0.147 176.240 176.094 -0.002 0.000 1.037 29 V CA -0.321 61.950 62.300 -0.047 0.000 0.900 29 V CB 0.917 32.654 31.823 -0.143 0.000 0.983 29 V HN 0.574 nan 8.190 nan 0.000 0.459 30 V N 2.345 122.251 119.914 -0.014 0.000 3.167 30 V HA 1.036 5.156 4.120 -0.000 0.000 0.310 30 V C -0.171 175.976 176.094 0.088 0.000 1.207 30 V CA -1.023 61.334 62.300 0.095 0.000 1.059 30 V CB 2.005 33.899 31.823 0.118 0.000 1.079 30 V HN 0.977 nan 8.190 nan 0.000 0.446 31 A N 1.612 124.570 122.820 0.230 0.000 2.305 31 A HA 0.870 5.190 4.320 -0.000 0.000 0.322 31 A C -0.967 176.734 177.584 0.195 0.000 1.187 31 A CA -0.512 51.679 52.037 0.257 0.000 0.825 31 A CB 1.029 20.225 19.000 0.327 0.000 1.164 31 A HN 1.320 nan 8.150 nan 0.000 0.498 32 L N 1.995 123.307 121.223 0.149 0.000 2.343 32 L HA 0.519 4.859 4.340 -0.000 0.000 0.278 32 L C -0.222 176.802 176.870 0.258 0.000 0.996 32 L CA -0.136 54.785 54.840 0.134 0.000 0.831 32 L CB 1.439 43.465 42.059 -0.056 0.000 1.232 32 L HN 0.698 nan 8.230 nan 0.000 0.413 33 K N 4.859 125.438 120.400 0.298 0.000 2.339 33 K HA 0.364 4.684 4.320 -0.000 0.000 0.264 33 K C -0.809 175.949 176.600 0.264 0.000 0.986 33 K CA -0.695 55.758 56.287 0.276 0.000 0.866 33 K CB 0.999 33.702 32.500 0.339 0.000 1.103 33 K HN 0.587 nan 8.250 nan 0.000 0.441 34 K N 6.350 126.890 120.400 0.233 0.000 2.248 34 K HA 0.192 4.512 4.320 -0.000 0.000 0.281 34 K C -0.372 176.191 176.600 -0.061 0.000 1.054 34 K CA -0.633 55.690 56.287 0.060 0.000 0.903 34 K CB 0.592 33.201 32.500 0.181 0.000 1.077 34 K HN 0.485 nan 8.250 nan 0.000 0.474 35 I N 5.332 125.794 120.570 -0.179 0.000 2.352 35 I HA 0.183 4.353 4.170 -0.000 0.000 0.290 35 I C 0.913 176.848 176.117 -0.304 0.000 1.036 35 I CA -0.205 60.959 61.300 -0.226 0.000 1.336 35 I CB 0.805 38.615 38.000 -0.317 0.000 1.407 35 I HN 0.785 nan 8.210 nan 0.000 0.497 42 E N 0.722 120.908 120.200 -0.024 0.000 2.357 42 E HA 0.326 4.676 4.350 -0.000 0.000 0.194 42 E C 1.310 177.915 176.600 0.009 0.000 1.177 42 E CA 0.501 56.897 56.400 -0.006 0.000 0.998 42 E CB -0.496 29.199 29.700 -0.008 0.000 1.106 42 E HN 0.989 nan 8.360 nan 0.000 0.470 43 G N 0.062 108.874 108.800 0.020 0.000 2.179 43 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.220 43 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.220 43 G C 0.300 175.251 174.900 0.085 0.000 0.990 43 G CA -0.402 44.732 45.100 0.057 0.000 0.646 43 G HN 0.279 nan 8.290 nan 0.000 0.517 44 V N -0.485 119.440 119.914 0.017 0.000 3.550 44 V HA -0.131 3.989 4.120 -0.000 0.000 0.505 44 V C -1.410 174.661 176.094 -0.039 0.000 0.682 44 V CA 0.371 62.642 62.300 -0.047 0.000 2.053 44 V CB -0.648 31.090 31.823 -0.143 0.000 2.480 44 V HN 0.534 nan 8.190 nan 0.000 0.509 45 P HA 0.167 nan 4.420 nan 0.000 0.266 45 P C 0.869 178.157 177.300 -0.020 0.000 1.215 45 P CA 0.886 63.983 63.100 -0.006 0.000 0.763 45 P CB 1.119 32.830 31.700 0.018 0.000 0.806 46 S N 2.607 118.307 115.700 -0.001 0.000 2.399 46 S HA -0.180 4.290 4.470 -0.000 0.000 0.231 46 S C 2.012 176.607 174.600 -0.008 0.000 1.022 46 S CA 2.109 60.310 58.200 0.002 0.000 0.983 46 S CB -0.847 62.368 63.200 0.024 0.000 0.803 46 S HN 0.568 nan 8.310 nan 0.000 0.480 47 T N 0.625 115.177 114.554 -0.003 0.000 2.759 47 T HA -0.019 4.330 4.350 -0.000 0.000 0.269 47 T C 1.821 176.505 174.700 -0.027 0.000 1.042 47 T CA 1.824 63.919 62.100 -0.008 0.000 1.140 47 T CB -0.778 68.092 68.868 0.002 0.000 0.864 47 T HN 0.543 nan 8.240 nan 0.000 0.455 48 A N 1.439 124.247 122.820 -0.020 0.000 1.929 48 A HA 0.125 4.445 4.320 -0.000 0.000 0.216 48 A C 2.341 179.870 177.584 -0.091 0.000 1.176 48 A CA 1.164 53.172 52.037 -0.049 0.000 0.628 48 A CB -0.547 18.509 19.000 0.094 0.000 0.816 48 A HN 0.559 nan 8.150 nan 0.000 0.444 49 I N -0.160 120.368 120.570 -0.070 0.000 2.127 49 I HA -0.249 3.921 4.170 -0.000 0.000 0.241 49 I C 2.596 178.675 176.117 -0.062 0.000 1.075 49 I CA 2.009 63.260 61.300 -0.081 0.000 1.334 49 I CB -1.172 36.782 38.000 -0.075 0.000 1.040 49 I HN 0.448 nan 8.210 nan 0.000 0.405 50 R N 0.760 121.233 120.500 -0.044 0.000 2.096 50 R HA -0.196 4.144 4.340 -0.000 0.000 0.235 50 R C 2.227 178.496 176.300 -0.052 0.000 1.127 50 R CA 1.566 57.645 56.100 -0.034 0.000 0.968 50 R CB -0.079 30.209 30.300 -0.019 0.000 0.861 50 R HN 0.400 nan 8.270 nan 0.000 0.440 51 E N 0.116 120.271 120.200 -0.076 0.000 2.047 51 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 51 E C 1.941 178.466 176.600 -0.124 0.000 0.987 51 E CA 1.017 57.361 56.400 -0.094 0.000 0.799 51 E CB 0.109 29.739 29.700 -0.118 0.000 0.752 51 E HN 0.273 nan 8.360 nan 0.000 0.449 52 I N 0.924 121.388 120.570 -0.177 0.000 2.226 52 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 52 I C 2.347 178.402 176.117 -0.103 0.000 1.100 52 I CA 1.009 62.197 61.300 -0.188 0.000 1.374 52 I CB -1.117 36.746 38.000 -0.228 0.000 1.057 52 I HN 0.068 nan 8.210 nan 0.000 0.413 53 S N 1.185 116.839 115.700 -0.077 0.000 2.383 53 S HA -0.141 4.329 4.470 -0.000 0.000 0.229 53 S C 2.096 176.673 174.600 -0.037 0.000 1.030 53 S CA 1.162 59.334 58.200 -0.047 0.000 1.002 53 S CB -0.379 62.803 63.200 -0.029 0.000 0.829 53 S HN 0.388 nan 8.310 nan 0.000 0.467 54 L N 1.059 122.259 121.223 -0.038 0.000 2.131 54 L HA -0.073 4.267 4.340 -0.000 0.000 0.210 54 L C 1.968 178.824 176.870 -0.023 0.000 1.092 54 L CA 0.840 55.664 54.840 -0.026 0.000 0.759 54 L CB -0.606 41.438 42.059 -0.025 0.000 0.903 54 L HN 0.314 nan 8.230 nan 0.000 0.435 55 L N -0.477 120.731 121.223 -0.025 0.000 2.353 55 L HA -0.185 4.155 4.340 -0.000 0.000 0.220 55 L C 2.386 179.261 176.870 0.008 0.000 1.133 55 L CA 0.936 55.776 54.840 -0.000 0.000 0.798 55 L CB -0.574 41.493 42.059 0.013 0.000 0.922 55 L HN 0.250 nan 8.230 nan 0.000 0.445 56 K N 0.722 121.114 120.400 -0.012 0.000 2.281 56 K HA -0.195 4.125 4.320 -0.000 0.000 0.203 56 K C 1.817 178.418 176.600 0.002 0.000 1.046 56 K CA 1.556 57.837 56.287 -0.011 0.000 0.938 56 K CB -0.002 32.485 32.500 -0.022 0.000 0.737 56 K HN 0.568 nan 8.250 nan 0.000 0.458 57 E N 0.517 120.716 120.200 -0.001 0.000 2.442 57 E HA -0.040 4.310 4.350 -0.000 0.000 0.195 57 E C 0.357 176.965 176.600 0.012 0.000 1.030 57 E CA 0.031 56.432 56.400 0.001 0.000 0.869 57 E CB -0.009 29.687 29.700 -0.007 0.000 0.857 57 E HN 0.168 nan 8.360 nan 0.000 0.505 58 L N 3.416 124.655 121.223 0.026 0.000 2.505 58 L HA 0.109 4.449 4.340 -0.000 0.000 0.279 58 L C -0.202 176.728 176.870 0.101 0.000 1.211 58 L CA -0.321 54.584 54.840 0.110 0.000 1.059 58 L CB -0.657 41.468 42.059 0.110 0.000 1.340 58 L HN 0.147 nan 8.230 nan 0.000 0.447 59 N N 2.823 121.545 118.700 0.036 0.000 2.419 59 N HA 0.328 5.068 4.740 -0.000 0.000 0.277 59 N C -0.912 174.358 175.510 -0.400 0.000 1.006 59 N CA -0.312 52.671 53.050 -0.113 0.000 0.923 59 N CB 0.835 39.275 38.487 -0.078 0.000 1.140 59 N HN 0.363 nan 8.380 nan 0.000 0.488 60 H N 2.834 121.603 119.070 -0.501 0.000 3.112 60 H HA 0.260 4.816 4.556 -0.000 0.000 0.347 60 H C -2.406 172.718 175.328 -0.340 0.000 1.188 60 H CA -1.229 54.427 56.048 -0.652 0.000 1.240 60 H CB 2.188 31.265 29.762 -1.142 0.000 1.920 60 H HN 0.416 nan 8.280 nan 0.000 0.535 61 P HA -0.076 nan 4.420 nan 0.000 0.217 61 P C 0.082 177.352 177.300 -0.049 0.000 1.148 61 P CA 1.494 64.441 63.100 -0.255 0.000 0.828 61 P CB 0.268 31.772 31.700 -0.327 0.000 0.783 62 N N -1.434 117.380 118.700 0.190 0.000 2.251 62 N HA 0.114 4.854 4.740 -0.000 0.000 0.217 62 N C -0.490 175.039 175.510 0.031 0.000 1.124 62 N CA -0.071 53.037 53.050 0.097 0.000 0.843 62 N CB 0.278 38.806 38.487 0.070 0.000 1.024 62 N HN 0.030 nan 8.380 nan 0.000 0.501 63 I N 1.319 121.905 120.570 0.025 0.000 2.436 63 I HA 0.232 4.402 4.170 -0.000 0.000 0.289 63 I C 0.087 176.226 176.117 0.037 0.000 1.010 63 I CA -1.036 60.274 61.300 0.016 0.000 1.098 63 I CB 1.615 39.595 38.000 -0.032 0.000 1.266 63 I HN -0.247 nan 8.210 nan 0.000 0.434 64 V N 6.139 126.086 119.914 0.055 0.000 2.493 64 V HA -0.042 4.078 4.120 -0.000 0.000 0.292 64 V C 0.772 176.964 176.094 0.165 0.000 1.016 64 V CA -0.161 62.174 62.300 0.059 0.000 1.097 64 V CB 0.262 32.067 31.823 -0.029 0.000 0.947 64 V HN 0.639 nan 8.190 nan 0.000 0.479 65 K N 5.331 125.824 120.400 0.154 0.000 2.447 65 K HA 0.104 4.424 4.320 -0.000 0.000 0.281 65 K C -0.677 176.089 176.600 0.277 0.000 1.031 65 K CA -0.090 56.297 56.287 0.168 0.000 1.019 65 K CB 0.413 32.967 32.500 0.090 0.000 0.918 65 K HN 0.493 nan 8.250 nan 0.000 0.476 66 L N 7.170 128.510 121.223 0.196 0.000 2.312 66 L HA 0.209 4.549 4.340 -0.000 0.000 0.287 66 L C 0.218 177.042 176.870 -0.077 0.000 1.091 66 L CA 0.346 55.167 54.840 -0.032 0.000 0.846 66 L CB 0.040 42.066 42.059 -0.057 0.000 1.219 66 L HN 0.886 nan 8.230 nan 0.000 0.439 67 L N 2.722 123.894 121.223 -0.086 0.000 2.023 67 L HA 0.105 4.445 4.340 -0.000 0.000 0.205 67 L C 0.375 177.216 176.870 -0.049 0.000 1.073 67 L CA 0.975 55.795 54.840 -0.032 0.000 0.745 67 L CB -0.169 41.900 42.059 0.015 0.000 0.900 67 L HN 0.593 nan 8.230 nan 0.000 0.435 68 D N -1.938 118.410 120.400 -0.086 0.000 2.602 68 D HA 0.428 5.068 4.640 -0.000 0.000 0.236 68 D C -1.319 174.936 176.300 -0.075 0.000 1.209 68 D CA -0.244 53.727 54.000 -0.048 0.000 0.831 68 D CB 3.576 44.384 40.800 0.014 0.000 1.478 68 D HN -0.359 nan 8.370 nan 0.000 0.438 69 V N 2.096 121.995 119.914 -0.025 0.000 2.409 69 V HA 0.439 4.559 4.120 -0.000 0.000 0.290 69 V C -0.131 176.007 176.094 0.072 0.000 1.017 69 V CA -0.568 61.730 62.300 -0.002 0.000 0.841 69 V CB 1.394 33.203 31.823 -0.024 0.000 1.003 69 V HN 0.355 nan 8.190 nan 0.000 0.426 70 I N 4.601 125.255 120.570 0.141 0.000 2.355 70 I HA 0.428 4.598 4.170 -0.000 0.000 0.288 70 I C -0.126 176.160 176.117 0.283 0.000 0.999 70 I CA -0.342 61.082 61.300 0.207 0.000 1.163 70 I CB 1.095 39.245 38.000 0.250 0.000 1.316 70 I HN 0.653 nan 8.210 nan 0.000 0.454 71 H N 5.330 124.464 119.070 0.107 0.000 2.551 71 H HA 0.509 5.065 4.556 -0.000 0.000 0.321 71 H C -1.150 174.232 175.328 0.089 0.000 1.028 71 H CA -0.288 55.807 56.048 0.077 0.000 1.215 71 H CB 1.426 31.213 29.762 0.041 0.000 1.414 71 H HN 0.579 nan 8.280 nan 0.000 0.480 72 T N 3.706 118.353 114.554 0.154 0.000 3.097 72 T HA 0.063 4.413 4.350 -0.000 0.000 0.332 72 T C -0.769 173.966 174.700 0.058 0.000 1.269 72 T CA -0.581 61.539 62.100 0.033 0.000 1.076 72 T CB 1.201 70.142 68.868 0.122 0.000 1.209 72 T HN 0.944 nan 8.240 nan 0.000 0.474 73 E N 3.667 123.861 120.200 -0.010 0.000 2.197 73 E HA -0.269 4.081 4.350 -0.000 0.000 0.184 73 E C 0.083 176.707 176.600 0.041 0.000 1.439 73 E CA 0.965 57.375 56.400 0.017 0.000 0.688 73 E CB -1.244 28.484 29.700 0.046 0.000 1.090 73 E HN 0.795 nan 8.360 nan 0.000 0.341 74 N N -0.845 117.887 118.700 0.055 0.000 2.732 74 N HA -0.195 4.545 4.740 -0.000 0.000 0.250 74 N C -0.859 174.696 175.510 0.075 0.000 1.097 74 N CA 1.734 54.844 53.050 0.100 0.000 0.812 74 N CB -0.419 38.094 38.487 0.042 0.000 1.148 74 N HN 0.359 nan 8.380 nan 0.000 0.572 75 K N 0.626 121.080 120.400 0.091 0.000 2.207 75 K HA 0.548 4.868 4.320 -0.000 0.000 0.255 75 K C -0.195 176.374 176.600 -0.051 0.000 0.941 75 K CA -0.747 55.502 56.287 -0.062 0.000 0.825 75 K CB 2.158 34.599 32.500 -0.098 0.000 1.119 75 K HN 0.064 nan 8.250 nan 0.000 0.430 76 L N 3.040 124.091 121.223 -0.287 0.000 2.349 76 L HA 0.438 4.778 4.340 -0.000 0.000 0.278 76 L C -1.705 174.945 176.870 -0.368 0.000 0.996 76 L CA -0.499 54.222 54.840 -0.198 0.000 0.825 76 L CB 0.860 42.825 42.059 -0.157 0.000 1.243 76 L HN 0.446 nan 8.230 nan 0.000 0.412 77 Y N 4.973 125.313 120.300 0.066 0.000 2.409 77 Y HA 0.647 5.197 4.550 -0.000 0.000 0.343 77 Y C -0.587 175.327 175.900 0.023 0.000 0.973 77 Y CA -0.728 57.410 58.100 0.063 0.000 1.064 77 Y CB 1.892 40.397 38.460 0.075 0.000 1.207 77 Y HN 0.358 nan 8.280 nan 0.000 0.452 78 L N 4.063 125.377 121.223 0.152 0.000 2.333 78 L HA 0.639 4.979 4.340 -0.000 0.000 0.280 78 L C -1.016 175.781 176.870 -0.121 0.000 1.004 78 L CA -1.126 53.670 54.840 -0.073 0.000 0.820 78 L CB 1.576 43.573 42.059 -0.103 0.000 1.247 78 L HN 0.328 nan 8.230 nan 0.000 0.416 79 V N 3.413 123.190 119.914 -0.229 0.000 2.370 79 V HA 0.461 4.581 4.120 -0.000 0.000 0.279 79 V C -0.416 175.528 176.094 -0.250 0.000 1.029 79 V CA -0.328 61.908 62.300 -0.107 0.000 0.870 79 V CB 1.182 33.017 31.823 0.020 0.000 0.984 79 V HN 0.384 nan 8.190 nan 0.000 0.451 80 F N 1.895 121.898 119.950 0.089 0.000 2.579 80 F HA 0.498 5.025 4.527 0.000 0.000 0.324 80 F C 0.615 176.470 175.800 0.093 0.000 1.058 80 F CA -1.094 56.956 58.000 0.082 0.000 0.944 80 F CB 1.492 40.538 39.000 0.077 0.000 1.245 80 F HN 0.645 nan 8.300 nan 0.000 0.477 81 E N 1.066 121.452 120.200 0.309 0.000 2.398 81 E HA 0.163 4.513 4.350 -0.000 0.000 0.263 81 E C -1.359 175.368 176.600 0.212 0.000 1.046 81 E CA -0.312 56.212 56.400 0.206 0.000 0.908 81 E CB 0.940 30.721 29.700 0.135 0.000 0.963 81 E HN 0.492 nan 8.360 nan 0.000 0.431 82 F N 2.814 122.785 119.950 0.035 0.000 2.421 82 F HA 0.492 5.019 4.527 -0.000 0.000 0.337 82 F C -1.450 174.312 175.800 -0.064 0.000 1.105 82 F CA -0.917 57.065 58.000 -0.029 0.000 1.049 82 F CB 0.872 39.828 39.000 -0.074 0.000 1.139 82 F HN 0.393 nan 8.300 nan 0.000 0.479 83 L N 5.677 126.289 121.223 -1.019 0.000 2.408 83 L HA 0.323 4.663 4.340 -0.000 0.000 0.268 83 L C 0.210 176.399 176.870 -1.135 0.000 0.986 83 L CA -0.448 53.947 54.840 -0.742 0.000 0.820 83 L CB 2.011 43.864 42.059 -0.343 0.000 1.303 83 L HN 0.663 nan 8.230 nan 0.000 0.411 84 H N -0.328 118.359 119.070 -0.637 0.000 2.491 84 H HA 0.076 4.632 4.556 -0.000 0.000 0.290 84 H C 0.153 175.356 175.328 -0.208 0.000 1.050 84 H CA 0.897 56.732 56.048 -0.355 0.000 1.309 84 H CB 0.273 30.002 29.762 -0.055 0.000 1.392 84 H HN 0.489 nan 8.280 nan 0.000 0.554 85 Q N 0.521 120.259 119.800 -0.103 0.000 2.456 85 Q HA 0.240 4.580 4.340 -0.000 0.000 0.284 85 Q C -1.607 174.329 176.000 -0.107 0.000 1.061 85 Q CA -1.097 54.667 55.803 -0.065 0.000 0.799 85 Q CB 2.062 30.788 28.738 -0.019 0.000 1.445 85 Q HN 0.276 nan 8.270 nan 0.000 0.411 86 D N 0.849 121.212 120.400 -0.062 0.000 2.340 86 D HA 0.166 4.806 4.640 -0.000 0.000 0.243 86 D C 0.362 176.652 176.300 -0.016 0.000 0.988 86 D CA -0.731 53.222 54.000 -0.078 0.000 0.959 86 D CB 0.925 41.678 40.800 -0.078 0.000 1.226 86 D HN 0.479 nan 8.370 nan 0.000 0.509 87 L N 0.306 121.504 121.223 -0.042 0.000 2.191 87 L HA -0.045 4.295 4.340 -0.000 0.000 0.212 87 L C 1.935 178.868 176.870 0.104 0.000 1.103 87 L CA 1.739 56.611 54.840 0.054 0.000 0.769 87 L CB -0.736 41.310 42.059 -0.020 0.000 0.908 87 L HN 0.557 nan 8.230 nan 0.000 0.438 88 K N 0.067 120.491 120.400 0.039 0.000 2.025 88 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 88 K C 2.003 178.644 176.600 0.068 0.000 1.049 88 K CA 1.734 58.049 56.287 0.047 0.000 0.933 88 K CB -0.135 32.371 32.500 0.010 0.000 0.714 88 K HN 0.292 nan 8.250 nan 0.000 0.438 89 K N -0.722 119.721 120.400 0.072 0.000 2.057 89 K HA -0.116 4.204 4.320 -0.000 0.000 0.207 89 K C 2.085 178.765 176.600 0.134 0.000 1.049 89 K CA 1.444 57.781 56.287 0.083 0.000 0.931 89 K CB -0.370 32.175 32.500 0.074 0.000 0.714 89 K HN 0.110 nan 8.250 nan 0.000 0.440 90 F N 1.795 121.754 119.950 0.015 0.000 2.171 90 F HA -0.128 4.399 4.527 0.000 0.000 0.300 90 F C 2.065 177.900 175.800 0.058 0.000 1.090 90 F CA 1.400 59.425 58.000 0.040 0.000 1.293 90 F CB -0.135 38.901 39.000 0.060 0.000 1.013 90 F HN -0.056 nan 8.300 nan 0.000 0.486 91 M N -0.360 119.240 119.600 -0.001 0.000 2.132 91 M HA -0.196 4.284 4.480 -0.000 0.000 0.263 91 M C 1.766 178.010 176.300 -0.094 0.000 1.065 91 M CA 1.659 56.904 55.300 -0.092 0.000 1.122 91 M CB -0.563 32.056 32.600 0.031 0.000 1.365 91 M HN -0.005 nan 8.290 nan 0.000 0.411 92 D N 0.643 121.027 120.400 -0.027 0.000 2.117 92 D HA -0.099 4.541 4.640 -0.000 0.000 0.197 92 D C 1.925 178.197 176.300 -0.048 0.000 0.987 92 D CA 1.587 55.576 54.000 -0.018 0.000 0.829 92 D CB -0.177 40.631 40.800 0.014 0.000 0.961 92 D HN 0.329 nan 8.370 nan 0.000 0.460 93 A N 0.247 123.029 122.820 -0.065 0.000 1.969 93 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 93 A C 2.173 179.672 177.584 -0.142 0.000 1.169 93 A CA 1.265 53.260 52.037 -0.070 0.000 0.635 93 A CB -0.140 18.850 19.000 -0.016 0.000 0.810 93 A HN 0.133 nan 8.150 nan 0.000 0.445 94 S N -0.331 115.203 115.700 -0.276 0.000 2.605 94 S HA 0.368 4.838 4.470 -0.000 0.000 0.217 94 S C 1.833 176.338 174.600 -0.157 0.000 0.958 94 S CA 0.366 58.394 58.200 -0.287 0.000 0.919 94 S CB 0.066 62.948 63.200 -0.530 0.000 0.780 94 S HN 0.731 nan 8.310 nan 0.000 0.507 95 A N 1.873 124.627 122.820 -0.109 0.000 1.927 95 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 95 A C 1.872 179.425 177.584 -0.052 0.000 1.185 95 A CA 1.539 53.536 52.037 -0.066 0.000 0.639 95 A CB -0.612 18.363 19.000 -0.042 0.000 0.820 95 A HN 0.447 nan 8.150 nan 0.000 0.451 96 L N -0.348 120.848 121.223 -0.046 0.000 2.027 96 L HA -0.106 4.234 4.340 -0.000 0.000 0.206 96 L C 2.755 179.605 176.870 -0.033 0.000 1.074 96 L CA 2.378 57.199 54.840 -0.033 0.000 0.745 96 L CB -0.918 41.127 42.059 -0.023 0.000 0.898 96 L HN 0.602 nan 8.230 nan 0.000 0.433 97 T N -4.034 110.497 114.554 -0.039 0.000 3.014 97 T HA 0.528 4.878 4.350 -0.000 0.000 0.250 97 T C 0.953 175.630 174.700 -0.038 0.000 1.060 97 T CA 0.186 62.266 62.100 -0.033 0.000 1.040 97 T CB 0.071 68.924 68.868 -0.024 0.000 0.971 97 T HN 0.473 nan 8.240 nan 0.000 0.497 98 G N 1.514 110.280 108.800 -0.057 0.000 2.716 98 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.686 98 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.686 98 G C -0.578 174.289 174.900 -0.055 0.000 1.337 98 G CA -0.715 44.352 45.100 -0.055 0.000 0.829 98 G HN 0.612 nan 8.290 nan 0.000 0.599 99 I N 3.656 124.199 120.570 -0.045 0.000 2.556 99 I HA 0.197 4.367 4.170 -0.000 0.000 0.284 99 I C -0.979 175.161 176.117 0.038 0.000 1.114 99 I CA -1.393 59.908 61.300 0.003 0.000 1.418 99 I CB 0.881 38.934 38.000 0.089 0.000 1.394 99 I HN 0.388 nan 8.210 nan 0.000 0.552 100 P HA -0.064 nan 4.420 nan 0.000 0.268 100 P C 0.616 177.939 177.300 0.038 0.000 1.205 100 P CA -0.340 62.776 63.100 0.028 0.000 0.771 100 P CB 1.087 32.797 31.700 0.018 0.000 0.858 101 L N 5.296 126.545 121.223 0.043 0.000 2.043 101 L HA -0.122 4.218 4.340 -0.000 0.000 0.212 101 L C -0.850 176.036 176.870 0.027 0.000 1.075 101 L CA 2.555 57.437 54.840 0.069 0.000 0.752 101 L CB -2.291 39.807 42.059 0.064 0.000 0.891 101 L HN 0.346 nan 8.230 nan 0.000 0.432 102 P HA -0.160 nan 4.420 nan 0.000 0.218 102 P C 1.823 179.080 177.300 -0.071 0.000 1.148 102 P CA 1.049 64.113 63.100 -0.060 0.000 0.822 102 P CB -0.032 31.633 31.700 -0.058 0.000 0.784 103 L N -1.060 120.115 121.223 -0.080 0.000 2.131 103 L HA -0.013 4.327 4.340 -0.000 0.000 0.206 103 L C 2.068 178.811 176.870 -0.212 0.000 1.087 103 L CA 1.479 56.189 54.840 -0.216 0.000 0.767 103 L CB -1.074 40.868 42.059 -0.194 0.000 0.917 103 L HN -0.118 nan 8.230 nan 0.000 0.441 104 I N -0.373 120.208 120.570 0.019 0.000 2.179 104 I HA -0.329 3.841 4.170 -0.000 0.000 0.242 104 I C 2.516 178.776 176.117 0.238 0.000 1.088 104 I CA 1.563 62.981 61.300 0.198 0.000 1.357 104 I CB -0.346 37.829 38.000 0.291 0.000 1.051 104 I HN 0.311 nan 8.210 nan 0.000 0.409 105 K N 0.460 120.962 120.400 0.169 0.000 2.097 105 K HA -0.200 4.120 4.320 -0.000 0.000 0.205 105 K C 2.357 179.102 176.600 0.242 0.000 1.050 105 K CA 1.704 58.091 56.287 0.166 0.000 0.938 105 K CB -0.066 32.326 32.500 -0.179 0.000 0.718 105 K HN 0.121 nan 8.250 nan 0.000 0.442 106 S N -0.471 115.289 115.700 0.100 0.000 2.356 106 S HA -0.151 4.319 4.470 -0.000 0.000 0.223 106 S C 1.889 176.652 174.600 0.272 0.000 1.032 106 S CA 0.941 59.218 58.200 0.128 0.000 1.005 106 S CB -0.371 62.818 63.200 -0.018 0.000 0.867 106 S HN 0.381 nan 8.310 nan 0.000 0.449 107 Y N 1.253 121.639 120.300 0.143 0.000 2.145 107 Y HA -0.019 4.531 4.550 -0.000 0.000 0.286 107 Y C 2.343 178.307 175.900 0.107 0.000 1.145 107 Y CA 0.681 58.845 58.100 0.108 0.000 1.148 107 Y CB -1.312 37.216 38.460 0.112 0.000 0.981 107 Y HN 0.302 nan 8.280 nan 0.000 0.507 108 L N -0.797 120.622 121.223 0.327 0.000 2.042 108 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 108 L C 2.249 179.213 176.870 0.156 0.000 1.076 108 L CA 1.560 56.529 54.840 0.215 0.000 0.749 108 L CB -1.206 40.945 42.059 0.154 0.000 0.893 108 L HN 0.136 nan 8.230 nan 0.000 0.432 109 F N 0.232 120.171 119.950 -0.019 0.000 2.102 109 F HA -0.252 4.275 4.527 -0.000 0.000 0.298 109 F C 2.496 178.168 175.800 -0.214 0.000 1.105 109 F CA 2.026 59.770 58.000 -0.426 0.000 1.239 109 F CB -0.387 38.382 39.000 -0.384 0.000 0.991 109 F HN 0.245 nan 8.300 nan 0.000 0.474 110 Q N -0.024 119.756 119.800 -0.035 0.000 2.079 110 Q HA -0.173 4.167 4.340 -0.000 0.000 0.200 110 Q C 2.356 178.285 176.000 -0.119 0.000 0.974 110 Q CA 1.797 57.546 55.803 -0.090 0.000 0.840 110 Q CB -0.336 28.439 28.738 0.061 0.000 0.898 110 Q HN 0.458 nan 8.270 nan 0.000 0.430 111 L N 0.287 121.473 121.223 -0.060 0.000 2.083 111 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 111 L C 2.266 179.071 176.870 -0.108 0.000 1.083 111 L CA 0.864 55.669 54.840 -0.059 0.000 0.752 111 L CB -0.351 41.701 42.059 -0.013 0.000 0.899 111 L HN 0.251 nan 8.230 nan 0.000 0.433 112 L N -0.805 120.324 121.223 -0.157 0.000 2.093 112 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 112 L C 2.701 179.417 176.870 -0.257 0.000 1.085 112 L CA 1.194 55.925 54.840 -0.182 0.000 0.755 112 L CB -0.422 41.512 42.059 -0.209 0.000 0.904 112 L HN 0.352 nan 8.230 nan 0.000 0.435 113 Q N -0.390 119.199 119.800 -0.352 0.000 2.079 113 Q HA -0.142 4.198 4.340 -0.000 0.000 0.200 113 Q C 2.337 178.111 176.000 -0.376 0.000 0.974 113 Q CA 1.461 57.069 55.803 -0.326 0.000 0.840 113 Q CB -0.441 28.122 28.738 -0.292 0.000 0.898 113 Q HN 0.596 nan 8.270 nan 0.000 0.430 114 G N 1.117 109.696 108.800 -0.367 0.000 2.440 114 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.218 114 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.218 114 G C 1.423 176.075 174.900 -0.413 0.000 1.154 114 G CA 0.510 45.326 45.100 -0.473 0.000 0.767 114 G HN 0.156 nan 8.290 nan 0.000 0.552 115 L N 0.501 121.549 121.223 -0.293 0.000 2.056 115 L HA -0.063 4.277 4.340 -0.000 0.000 0.207 115 L C 3.439 180.006 176.870 -0.506 0.000 1.078 115 L CA 1.046 55.645 54.840 -0.402 0.000 0.749 115 L CB -0.493 41.421 42.059 -0.241 0.000 0.901 115 L HN 0.341 nan 8.230 nan 0.000 0.433 116 A N -0.042 122.618 122.820 -0.267 0.000 1.908 116 A HA -0.286 4.034 4.320 -0.000 0.000 0.218 116 A C 2.150 179.669 177.584 -0.107 0.000 1.181 116 A CA 1.628 53.586 52.037 -0.133 0.000 0.627 116 A CB -0.821 18.126 19.000 -0.088 0.000 0.818 116 A HN 0.402 nan 8.150 nan 0.000 0.445 117 F N 0.523 120.289 119.950 -0.307 0.000 2.075 117 F HA -0.250 4.277 4.527 -0.000 0.000 0.297 117 F C 2.521 178.263 175.800 -0.096 0.000 1.113 117 F CA 1.840 59.719 58.000 -0.202 0.000 1.218 117 F CB -0.797 37.944 39.000 -0.433 0.000 0.984 117 F HN 0.301 nan 8.300 nan 0.000 0.472 118 C N 0.291 119.429 119.300 -0.271 0.000 2.413 118 C HA -0.222 4.238 4.460 -0.000 0.000 0.276 118 C C 2.687 177.632 174.990 -0.076 0.000 1.236 118 C CA 1.662 60.474 59.018 -0.342 0.000 1.735 118 C CB -1.851 25.398 27.740 -0.818 0.000 2.031 118 C HN 0.570 nan 8.230 nan 0.000 0.474 119 H N 0.626 119.646 119.070 -0.083 0.000 2.423 119 H HA -0.118 4.438 4.556 -0.000 0.000 0.297 119 H C 2.427 177.703 175.328 -0.087 0.000 1.075 119 H CA 1.423 57.459 56.048 -0.021 0.000 1.342 119 H CB -0.062 29.715 29.762 0.025 0.000 1.395 119 H HN 0.607 nan 8.280 nan 0.000 0.530 120 S N 0.162 115.829 115.700 -0.055 0.000 2.481 120 S HA -0.130 4.340 4.470 -0.000 0.000 0.231 120 S C 1.313 175.686 174.600 -0.377 0.000 0.996 120 S CA 0.814 58.891 58.200 -0.204 0.000 0.942 120 S CB -0.087 62.949 63.200 -0.272 0.000 0.768 120 S HN 0.538 nan 8.310 nan 0.000 0.520 121 H N 1.189 120.114 119.070 -0.241 0.000 2.520 121 H HA 0.373 4.929 4.556 -0.000 0.000 0.284 121 H C 0.054 175.317 175.328 -0.109 0.000 1.037 121 H CA -0.023 55.885 56.048 -0.234 0.000 1.168 121 H CB 0.151 29.668 29.762 -0.409 0.000 1.497 121 H HN 0.391 nan 8.280 nan 0.000 0.547 122 R N -0.142 120.371 120.500 0.022 0.000 3.531 122 R HA -0.117 4.223 4.340 -0.000 0.000 0.280 122 R C -0.870 175.487 176.300 0.094 0.000 1.130 122 R CA 0.240 56.371 56.100 0.052 0.000 0.757 122 R CB -2.018 28.298 30.300 0.027 0.000 1.218 122 R HN -0.056 nan 8.270 nan 0.000 0.454 123 V N 1.808 121.807 119.914 0.142 0.000 2.448 123 V HA 0.512 4.632 4.120 -0.000 0.000 0.295 123 V C 0.427 176.760 176.094 0.399 0.000 1.025 123 V CA -0.685 61.735 62.300 0.199 0.000 0.859 123 V CB 1.996 33.900 31.823 0.135 0.000 0.988 123 V HN 0.136 nan 8.190 nan 0.000 0.431 124 L N 3.006 124.460 121.223 0.384 0.000 2.330 124 L HA 0.546 4.886 4.340 -0.000 0.000 0.271 124 L C 0.890 177.944 176.870 0.307 0.000 1.013 124 L CA -0.697 54.409 54.840 0.444 0.000 0.816 124 L CB 1.916 44.118 42.059 0.238 0.000 1.287 124 L HN 0.740 nan 8.230 nan 0.000 0.435 125 H N 1.331 120.371 119.070 -0.050 0.000 2.320 125 H HA -0.036 4.520 4.556 -0.000 0.000 0.309 125 H C 1.650 176.850 175.328 -0.212 0.000 1.057 125 H CA 1.480 57.190 56.048 -0.564 0.000 1.374 125 H CB 0.453 29.510 29.762 -1.175 0.000 1.421 125 H HN 0.699 nan 8.280 nan 0.000 0.532 126 R N -0.305 120.252 120.500 0.095 0.000 3.606 126 R HA -0.198 4.142 4.340 -0.000 0.000 0.439 126 R C -0.858 175.468 176.300 0.043 0.000 0.585 126 R CA 1.909 58.015 56.100 0.010 0.000 1.521 126 R CB -2.143 28.114 30.300 -0.072 0.000 2.112 126 R HN 0.483 nan 8.270 nan 0.000 0.375 127 D N 0.195 120.736 120.400 0.235 0.000 2.945 127 D HA 0.309 4.949 4.640 -0.000 0.000 0.366 127 D C -0.552 175.678 176.300 -0.117 0.000 1.352 127 D CA -0.302 53.763 54.000 0.108 0.000 0.810 127 D CB 0.159 41.026 40.800 0.112 0.000 1.170 127 D HN 0.319 nan 8.370 nan 0.000 0.461 128 L N 1.648 122.653 121.223 -0.362 0.000 2.426 128 L HA 0.305 4.645 4.340 -0.000 0.000 0.271 128 L C 0.597 177.231 176.870 -0.393 0.000 1.169 128 L CA 0.349 54.833 54.840 -0.593 0.000 0.836 128 L CB 0.541 42.317 42.059 -0.472 0.000 1.112 128 L HN 0.160 nan 8.230 nan 0.000 0.465 129 K N 1.788 121.900 120.400 -0.480 0.000 2.597 129 K HA 0.373 4.692 4.320 -0.000 0.000 0.282 129 K C -2.841 173.472 176.600 -0.477 0.000 0.975 129 K CA -1.557 54.324 56.287 -0.677 0.000 0.867 129 K CB 1.397 33.653 32.500 -0.406 0.000 1.465 129 K HN -0.047 nan 8.250 nan 0.000 0.417 130 P HA -0.204 nan 4.420 nan 0.000 0.216 130 P C 0.804 178.008 177.300 -0.161 0.000 1.150 130 P CA 1.552 64.519 63.100 -0.221 0.000 0.843 130 P CB 0.168 31.805 31.700 -0.105 0.000 0.787 131 Q N -0.590 119.115 119.800 -0.157 0.000 2.226 131 Q HA -0.147 4.193 4.340 -0.000 0.000 0.204 131 Q C 1.090 177.012 176.000 -0.130 0.000 0.975 131 Q CA 1.524 57.254 55.803 -0.120 0.000 0.866 131 Q CB -0.858 27.814 28.738 -0.110 0.000 0.915 131 Q HN 0.472 nan 8.270 nan 0.000 0.440 132 N N -0.490 118.115 118.700 -0.157 0.000 2.279 132 N HA 0.097 4.837 4.740 -0.000 0.000 0.226 132 N C -0.819 174.605 175.510 -0.143 0.000 1.126 132 N CA 0.049 53.018 53.050 -0.135 0.000 0.846 132 N CB 0.213 38.649 38.487 -0.085 0.000 1.050 132 N HN 0.071 nan 8.380 nan 0.000 0.502 133 L N 1.064 122.191 121.223 -0.161 0.000 2.295 133 L HA 0.421 4.761 4.340 -0.000 0.000 0.281 133 L C -0.805 175.956 176.870 -0.181 0.000 1.018 133 L CA -0.860 53.879 54.840 -0.168 0.000 0.841 133 L CB 1.049 42.998 42.059 -0.183 0.000 1.218 133 L HN 0.039 nan 8.230 nan 0.000 0.424 134 L N 5.151 126.265 121.223 -0.182 0.000 2.322 134 L HA 0.603 4.943 4.340 -0.000 0.000 0.279 134 L C 0.153 176.885 176.870 -0.229 0.000 1.036 134 L CA -0.409 54.313 54.840 -0.198 0.000 0.807 134 L CB 1.671 43.613 42.059 -0.195 0.000 1.226 134 L HN 0.528 nan 8.230 nan 0.000 0.433 135 I N 0.223 120.651 120.570 -0.237 0.000 2.957 135 I HA 0.734 4.904 4.170 -0.000 0.000 0.310 135 I C -0.611 175.408 176.117 -0.163 0.000 1.063 135 I CA -0.784 60.368 61.300 -0.248 0.000 1.033 135 I CB 2.418 40.201 38.000 -0.362 0.000 1.230 135 I HN 0.649 nan 8.210 nan 0.000 0.447 136 N N 0.003 118.635 118.700 -0.114 0.000 2.761 136 N HA 0.338 5.078 4.740 -0.000 0.000 0.283 136 N C 0.456 175.928 175.510 -0.064 0.000 1.377 136 N CA -0.137 52.873 53.050 -0.066 0.000 0.791 136 N CB 0.636 39.107 38.487 -0.027 0.000 1.540 136 N HN 0.733 nan 8.380 nan 0.000 0.539 137 T N -3.286 111.237 114.554 -0.050 0.000 2.962 137 T HA -0.043 4.307 4.350 -0.000 0.000 0.270 137 T C 0.638 175.327 174.700 -0.018 0.000 1.088 137 T CA 0.934 63.008 62.100 -0.044 0.000 1.127 137 T CB -0.317 68.524 68.868 -0.045 0.000 0.883 137 T HN 0.520 nan 8.240 nan 0.000 0.493 138 E N 1.181 121.376 120.200 -0.009 0.000 2.502 138 E HA 0.187 4.537 4.350 -0.000 0.000 0.194 138 E C 1.702 178.312 176.600 0.016 0.000 1.062 138 E CA 0.581 56.983 56.400 0.003 0.000 0.867 138 E CB -0.230 29.472 29.700 0.004 0.000 0.888 138 E HN 0.769 nan 8.360 nan 0.000 0.510 139 G N 1.078 109.894 108.800 0.027 0.000 2.157 139 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.239 139 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.239 139 G C 0.440 175.433 174.900 0.155 0.000 0.982 139 G CA 0.165 45.309 45.100 0.073 0.000 0.650 139 G HN 0.519 nan 8.290 nan 0.000 0.527 140 A N -0.389 122.482 122.820 0.085 0.000 2.302 140 A HA 0.855 5.175 4.320 -0.000 0.000 0.285 140 A C 0.025 177.607 177.584 -0.004 0.000 1.105 140 A CA 0.104 52.176 52.037 0.058 0.000 0.816 140 A CB 1.006 20.008 19.000 0.004 0.000 1.067 140 A HN 1.422 nan 8.150 nan 0.000 0.489 141 I N 0.324 120.861 120.570 -0.054 0.000 2.619 141 I HA 0.512 4.682 4.170 -0.000 0.000 0.292 141 I C -1.108 174.934 176.117 -0.125 0.000 1.100 141 I CA -0.568 60.598 61.300 -0.223 0.000 1.043 141 I CB 1.830 39.529 38.000 -0.502 0.000 1.239 141 I HN 0.721 nan 8.210 nan 0.000 0.420 142 K N 7.154 127.477 120.400 -0.129 0.000 2.426 142 K HA 0.540 4.860 4.320 -0.000 0.000 0.251 142 K C -1.560 175.012 176.600 -0.046 0.000 0.941 142 K CA -0.830 55.418 56.287 -0.065 0.000 0.808 142 K CB 2.677 35.146 32.500 -0.051 0.000 1.265 142 K HN 0.453 nan 8.250 nan 0.000 0.432 143 L N 2.221 123.465 121.223 0.035 0.000 2.319 143 L HA 0.392 4.732 4.340 -0.000 0.000 0.280 143 L C 0.049 177.013 176.870 0.156 0.000 1.099 143 L CA -0.269 54.652 54.840 0.134 0.000 0.828 143 L CB 1.135 43.425 42.059 0.384 0.000 1.150 143 L HN 0.696 nan 8.230 nan 0.000 0.442 144 A N 1.879 124.741 122.820 0.071 0.000 2.325 144 A HA 0.621 4.941 4.320 -0.000 0.000 0.333 144 A C 0.002 177.619 177.584 0.055 0.000 1.155 144 A CA -0.407 51.607 52.037 -0.039 0.000 0.814 144 A CB 0.790 19.675 19.000 -0.192 0.000 1.206 144 A HN 0.833 nan 8.150 nan 0.000 0.482 145 D N -1.052 119.289 120.400 -0.099 0.000 3.068 145 D HA -0.151 4.489 4.640 -0.000 0.000 0.218 145 D C -0.384 175.734 176.300 -0.303 0.000 1.145 145 D CA 1.136 55.079 54.000 -0.095 0.000 0.896 145 D CB -2.013 38.769 40.800 -0.029 0.000 1.105 145 D HN 0.454 nan 8.370 nan 0.000 0.423 146 F N 0.658 120.494 119.950 -0.190 0.000 2.553 146 F HA 0.334 4.861 4.527 -0.000 0.000 0.356 146 F C 2.122 177.825 175.800 -0.162 0.000 1.142 146 F CA 2.179 60.046 58.000 -0.221 0.000 1.322 146 F CB 0.702 39.712 39.000 0.017 0.000 1.126 146 F HN 0.167 nan 8.300 nan 0.000 0.599 147 G N 3.126 111.944 108.800 0.031 0.000 2.257 147 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.267 147 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.267 147 G C 1.115 175.938 174.900 -0.129 0.000 0.984 147 G CA 0.666 45.773 45.100 0.011 0.000 0.626 147 G HN 0.623 nan 8.290 nan 0.000 0.540 148 L N 0.085 121.204 121.223 -0.173 0.000 2.141 148 L HA 0.063 4.403 4.340 -0.000 0.000 0.209 148 L C 3.324 180.098 176.870 -0.160 0.000 1.094 148 L CA 1.586 56.259 54.840 -0.279 0.000 0.763 148 L CB -0.831 41.171 42.059 -0.095 0.000 0.908 148 L HN 0.436 nan 8.230 nan 0.000 0.437 149 A N 0.291 123.111 122.820 -0.001 0.000 1.851 149 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 149 A C 2.416 180.044 177.584 0.073 0.000 1.195 149 A CA 1.515 53.615 52.037 0.105 0.000 0.622 149 A CB -0.447 18.582 19.000 0.049 0.000 0.831 149 A HN 0.240 nan 8.150 nan 0.000 0.444 150 R N -0.576 119.940 120.500 0.027 0.000 2.115 150 R HA 0.009 4.349 4.340 -0.000 0.000 0.230 150 R C 2.418 178.692 176.300 -0.043 0.000 1.111 150 R CA 1.248 57.372 56.100 0.039 0.000 0.976 150 R CB -1.167 29.166 30.300 0.056 0.000 0.870 150 R HN 0.553 nan 8.270 nan 0.000 0.445 151 A N 0.716 123.425 122.820 -0.186 0.000 1.883 151 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 151 A C 1.351 178.744 177.584 -0.320 0.000 1.186 151 A CA 1.345 53.163 52.037 -0.364 0.000 0.624 151 A CB -0.313 18.271 19.000 -0.692 0.000 0.822 151 A HN 0.117 nan 8.150 nan 0.000 0.444 152 F N -1.389 118.515 119.950 -0.076 0.000 2.534 152 F HA 0.569 5.096 4.527 -0.000 0.000 0.188 152 F C 1.377 177.183 175.800 0.009 0.000 1.180 152 F CA -0.085 57.875 58.000 -0.067 0.000 0.995 152 F CB -0.821 38.099 39.000 -0.133 0.000 1.362 152 F HN 0.330 nan 8.300 nan 0.000 0.632 153 G N -0.828 108.167 108.800 0.325 0.000 2.608 153 G HA2 0.450 4.410 3.960 -0.000 0.000 0.291 153 G HA3 0.450 4.410 3.960 -0.000 0.000 0.291 153 G C -1.911 173.112 174.900 0.204 0.000 1.425 153 G CA -0.671 44.551 45.100 0.204 0.000 0.787 153 G HN 0.310 nan 8.290 nan 0.000 0.484 154 V N 1.157 121.158 119.914 0.145 0.000 2.673 154 V HA 0.391 4.511 4.120 -0.000 0.000 0.303 154 V C -1.409 174.723 176.094 0.063 0.000 1.046 154 V CA -0.812 61.549 62.300 0.102 0.000 1.126 154 V CB 0.557 32.439 31.823 0.098 0.000 0.934 154 V HN 0.627 nan 8.190 nan 0.000 0.487 155 P HA 0.240 nan 4.420 nan 0.000 0.270 155 P C 0.105 177.390 177.300 -0.025 0.000 1.227 155 P CA 0.204 63.285 63.100 -0.032 0.000 0.788 155 P CB 1.106 32.758 31.700 -0.080 0.000 0.926 156 V N 0.179 120.066 119.914 -0.044 0.000 4.290 156 V HA 0.303 4.423 4.120 -0.000 0.000 0.159 156 V C -0.493 175.567 176.094 -0.057 0.000 1.350 156 V CA 0.246 62.523 62.300 -0.038 0.000 1.154 156 V CB 0.330 32.136 31.823 -0.028 0.000 1.236 156 V HN 0.498 nan 8.190 nan 0.000 0.608 157 R N 1.674 122.121 120.500 -0.088 0.000 3.189 157 R HA 0.286 4.626 4.340 -0.000 0.000 0.222 157 R C -0.153 176.015 176.300 -0.220 0.000 1.735 157 R CA 0.590 56.601 56.100 -0.148 0.000 1.129 157 R CB 0.705 30.916 30.300 -0.148 0.000 1.549 157 R HN 0.716 nan 8.270 nan 0.000 0.525 158 T N -0.705 113.772 114.554 -0.129 0.000 2.709 158 T HA -0.145 4.205 4.350 -0.000 0.000 0.345 158 T C 1.628 176.335 174.700 0.012 0.000 1.086 158 T CA 0.423 62.515 62.100 -0.013 0.000 1.084 158 T CB 0.187 69.132 68.868 0.127 0.000 1.000 158 T HN 0.573 nan 8.240 nan 0.000 0.549 159 Y N -0.465 119.746 120.300 -0.148 0.000 2.315 159 Y HA -0.052 4.498 4.550 -0.000 0.000 0.288 159 Y C 2.258 178.185 175.900 0.045 0.000 1.154 159 Y CA 0.544 58.599 58.100 -0.074 0.000 1.229 159 Y CB -1.161 37.284 38.460 -0.025 0.000 0.980 159 Y HN 0.731 nan 8.280 nan 0.000 0.540 160 T N -3.723 110.770 114.554 -0.101 0.000 3.163 160 T HA 0.119 4.469 4.350 -0.000 0.000 0.252 160 T C -0.235 174.531 174.700 0.110 0.000 1.056 160 T CA 0.215 62.212 62.100 -0.171 0.000 0.947 160 T CB -0.824 67.776 68.868 -0.446 0.000 1.016 160 T HN 0.594 nan 8.240 nan 0.000 0.554 161 H N 0.985 120.042 119.070 -0.023 0.000 2.781 161 H HA -0.163 4.393 4.556 -0.000 0.000 0.301 161 H C 0.405 175.712 175.328 -0.034 0.000 1.124 161 H CA 0.957 56.994 56.048 -0.017 0.000 1.154 161 H CB -2.010 27.737 29.762 -0.025 0.000 1.355 161 H HN 0.760 nan 8.280 nan 0.000 0.385 162 E N 1.158 121.376 120.200 0.032 0.000 2.558 162 E HA 0.098 4.448 4.350 -0.000 0.000 0.255 162 E C -0.196 176.389 176.600 -0.026 0.000 0.968 162 E CA -0.001 56.393 56.400 -0.011 0.000 0.939 162 E CB 0.568 30.252 29.700 -0.026 0.000 0.921 162 E HN 0.235 nan 8.360 nan 0.000 0.477 163 V N 6.331 126.224 119.914 -0.035 0.000 2.409 163 V HA -0.046 4.074 4.120 -0.000 0.000 0.270 163 V C 0.581 176.623 176.094 -0.087 0.000 1.019 163 V CA -0.060 62.212 62.300 -0.048 0.000 1.066 163 V CB 0.661 32.457 31.823 -0.045 0.000 1.021 163 V HN 0.514 nan 8.190 nan 0.000 0.476 164 V N 6.084 125.951 119.914 -0.080 0.000 2.540 164 V HA 0.050 4.170 4.120 -0.000 0.000 0.297 164 V C 0.919 176.940 176.094 -0.122 0.000 1.024 164 V CA 0.463 62.705 62.300 -0.097 0.000 1.105 164 V CB 1.248 33.026 31.823 -0.075 0.000 0.938 164 V HN 1.017 nan 8.190 nan 0.000 0.482 165 T N 8.976 123.429 114.554 -0.168 0.000 2.814 165 T HA 0.285 4.635 4.350 -0.000 0.000 0.297 165 T C 1.010 175.646 174.700 -0.107 0.000 0.956 165 T CA -0.087 61.853 62.100 -0.267 0.000 1.123 165 T CB 0.644 69.286 68.868 -0.377 0.000 0.902 165 T HN 0.601 nan 8.240 nan 0.000 0.528 166 L N 1.538 122.730 121.223 -0.051 0.000 2.616 166 L HA 0.179 4.519 4.340 -0.000 0.000 0.229 166 L C 1.665 178.642 176.870 0.177 0.000 1.110 166 L CA -0.217 54.668 54.840 0.074 0.000 0.884 166 L CB -0.091 42.013 42.059 0.076 0.000 1.115 166 L HN 0.657 nan 8.230 nan 0.000 0.481 167 W N 0.348 121.547 121.300 -0.169 0.000 2.331 167 W HA -0.195 4.465 4.660 -0.000 0.000 0.291 167 W C 1.641 177.881 176.519 -0.464 0.000 1.214 167 W CA 0.704 57.809 57.345 -0.400 0.000 1.228 167 W CB -1.057 27.945 29.460 -0.762 0.000 1.135 167 W HN 0.232 nan 8.180 nan 0.000 0.537 168 Y N -1.067 119.461 120.300 0.380 0.000 2.507 168 Y HA 0.284 4.834 4.550 -0.000 0.000 0.254 168 Y C 1.200 177.318 175.900 0.364 0.000 1.171 168 Y CA -0.841 57.469 58.100 0.350 0.000 1.238 168 Y CB -0.557 38.026 38.460 0.205 0.000 1.148 168 Y HN -0.317 nan 8.280 nan 0.000 0.525 169 R N 1.855 122.537 120.500 0.304 0.000 2.401 169 R HA 0.486 4.826 4.340 -0.000 0.000 0.299 169 R C 0.276 176.532 176.300 -0.073 0.000 1.064 169 R CA -0.160 56.020 56.100 0.134 0.000 1.000 169 R CB 0.400 30.724 30.300 0.039 0.000 0.973 169 R HN 0.257 nan 8.270 nan 0.000 0.438 170 A N 6.454 129.113 122.820 -0.269 0.000 2.466 170 A HA 0.164 4.484 4.320 -0.000 0.000 0.238 170 A C -1.485 175.726 177.584 -0.621 0.000 1.074 170 A CA -1.165 50.331 52.037 -0.901 0.000 0.774 170 A CB 0.117 18.892 19.000 -0.375 0.000 1.015 170 A HN 0.721 nan 8.150 nan 0.000 0.498 171 P HA -0.209 nan 4.420 nan 0.000 0.218 171 P C 1.012 178.423 177.300 0.185 0.000 1.149 171 P CA 1.582 64.575 63.100 -0.178 0.000 0.817 171 P CB 0.034 31.739 31.700 0.007 0.000 0.785 172 E N 0.507 120.854 120.200 0.244 0.000 2.204 172 E HA -0.132 4.218 4.350 -0.000 0.000 0.195 172 E C 2.141 178.887 176.600 0.244 0.000 0.990 172 E CA 0.895 57.541 56.400 0.410 0.000 0.821 172 E CB -1.095 28.852 29.700 0.412 0.000 0.750 172 E HN 0.316 nan 8.360 nan 0.000 0.477 173 I N 0.954 121.611 120.570 0.144 0.000 2.233 173 I HA -0.207 3.963 4.170 -0.000 0.000 0.243 173 I C 2.631 178.810 176.117 0.103 0.000 1.093 173 I CA 0.752 62.142 61.300 0.150 0.000 1.380 173 I CB -0.224 37.786 38.000 0.016 0.000 1.067 173 I HN 0.030 nan 8.210 nan 0.000 0.413 174 L N 0.319 121.567 121.223 0.042 0.000 2.131 174 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 174 L C 2.044 178.957 176.870 0.073 0.000 1.092 174 L CA 1.106 55.956 54.840 0.017 0.000 0.759 174 L CB -0.394 41.629 42.059 -0.059 0.000 0.903 174 L HN 0.280 nan 8.230 nan 0.000 0.435 175 L N -0.112 121.196 121.223 0.142 0.000 2.627 175 L HA 0.169 4.509 4.340 -0.000 0.000 0.232 175 L C 1.324 178.275 176.870 0.135 0.000 1.150 175 L CA 0.385 55.333 54.840 0.180 0.000 0.917 175 L CB -0.405 41.782 42.059 0.213 0.000 1.104 175 L HN 0.466 nan 8.230 nan 0.000 0.445 176 G N -0.498 108.371 108.800 0.116 0.000 2.143 176 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.249 176 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.249 176 G C 0.355 175.295 174.900 0.067 0.000 0.981 176 G CA 0.062 45.213 45.100 0.085 0.000 0.665 176 G HN 0.387 nan 8.290 nan 0.000 0.528 177 C N 0.870 120.233 119.300 0.106 0.000 2.648 177 C HA 0.502 4.962 4.460 -0.000 0.000 0.415 177 C C 2.028 176.981 174.990 -0.061 0.000 1.366 177 C CA 0.633 59.698 59.018 0.079 0.000 1.756 177 C CB -0.033 27.812 27.740 0.176 0.000 2.549 177 C HN 0.547 nan 8.230 nan 0.000 0.597 178 K N 3.280 123.534 120.400 -0.244 0.000 2.262 178 K HA 0.015 4.335 4.320 -0.000 0.000 0.200 178 K C -0.419 175.599 176.600 -0.969 0.000 1.049 178 K CA 1.081 56.999 56.287 -0.615 0.000 0.979 178 K CB 0.080 32.162 32.500 -0.696 0.000 0.773 178 K HN 0.725 nan 8.250 nan 0.000 0.474 179 Y N 1.417 121.556 120.300 -0.268 0.000 2.650 179 Y HA 0.148 4.698 4.550 -0.000 0.000 0.343 179 Y C -0.318 175.502 175.900 -0.134 0.000 1.078 179 Y CA -1.202 56.762 58.100 -0.228 0.000 1.356 179 Y CB -0.442 37.967 38.460 -0.086 0.000 1.204 179 Y HN -0.082 nan 8.280 nan 0.000 0.508 180 Y N 0.525 120.888 120.300 0.105 0.000 2.379 180 Y HA 0.376 4.926 4.550 -0.000 0.000 0.337 180 Y C 0.908 176.866 175.900 0.097 0.000 1.238 180 Y CA -1.011 57.145 58.100 0.093 0.000 1.405 180 Y CB 0.678 39.178 38.460 0.066 0.000 1.310 180 Y HN 0.470 nan 8.280 nan 0.000 0.569 181 S N -1.403 114.441 115.700 0.241 0.000 2.709 181 S HA 0.313 4.783 4.470 -0.000 0.000 0.302 181 S C 0.889 175.520 174.600 0.053 0.000 1.127 181 S CA -0.180 58.094 58.200 0.123 0.000 0.905 181 S CB 1.039 64.297 63.200 0.096 0.000 1.151 181 S HN 0.748 nan 8.310 nan 0.000 0.510 182 T N -1.294 113.206 114.554 -0.091 0.000 2.869 182 T HA -0.096 4.254 4.350 -0.000 0.000 0.270 182 T C 1.968 176.605 174.700 -0.105 0.000 1.082 182 T CA 1.424 63.305 62.100 -0.366 0.000 1.123 182 T CB -1.111 67.335 68.868 -0.704 0.000 0.856 182 T HN 1.045 nan 8.240 nan 0.000 0.499 183 A N 1.911 124.746 122.820 0.025 0.000 1.978 183 A HA 0.028 4.348 4.320 -0.000 0.000 0.220 183 A C 2.732 180.425 177.584 0.183 0.000 1.170 183 A CA 1.833 53.941 52.037 0.119 0.000 0.636 183 A CB -1.161 17.904 19.000 0.109 0.000 0.810 183 A HN 0.898 nan 8.150 nan 0.000 0.448 184 V N -1.991 118.017 119.914 0.156 0.000 2.490 184 V HA -0.210 3.910 4.120 -0.000 0.000 0.250 184 V C 1.638 177.871 176.094 0.232 0.000 1.061 184 V CA 2.465 64.869 62.300 0.173 0.000 1.064 184 V CB -0.785 31.091 31.823 0.088 0.000 0.670 184 V HN 0.400 nan 8.190 nan 0.000 0.461 185 D N 0.454 120.994 120.400 0.232 0.000 2.149 185 D HA -0.007 4.633 4.640 -0.000 0.000 0.201 185 D C 2.212 178.668 176.300 0.260 0.000 0.972 185 D CA 1.207 55.361 54.000 0.255 0.000 0.835 185 D CB -0.082 40.955 40.800 0.396 0.000 0.966 185 D HN 0.406 nan 8.370 nan 0.000 0.476 186 I N 0.623 121.363 120.570 0.284 0.000 2.226 186 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 186 I C 2.345 178.600 176.117 0.229 0.000 1.100 186 I CA 0.794 62.235 61.300 0.234 0.000 1.374 186 I CB -0.972 37.161 38.000 0.221 0.000 1.057 186 I HN 0.281 nan 8.210 nan 0.000 0.413 187 W N 2.041 123.412 121.300 0.118 0.000 2.333 187 W HA -0.246 4.414 4.660 -0.000 0.000 0.316 187 W C 2.605 179.221 176.519 0.161 0.000 1.215 187 W CA 1.997 59.416 57.345 0.123 0.000 1.278 187 W CB -0.472 29.051 29.460 0.106 0.000 1.154 187 W HN 0.094 nan 8.180 nan 0.000 0.486 188 S N 1.268 117.220 115.700 0.421 0.000 2.359 188 S HA -0.252 4.218 4.470 -0.000 0.000 0.224 188 S C 1.705 176.409 174.600 0.173 0.000 1.035 188 S CA 1.713 60.115 58.200 0.336 0.000 1.018 188 S CB -0.937 62.400 63.200 0.227 0.000 0.876 188 S HN 0.254 nan 8.310 nan 0.000 0.448 189 L N 2.047 123.339 121.223 0.115 0.000 2.093 189 L HA 0.070 4.410 4.340 -0.000 0.000 0.208 189 L C 2.252 179.187 176.870 0.108 0.000 1.085 189 L CA 1.836 56.724 54.840 0.081 0.000 0.755 189 L CB -1.406 40.697 42.059 0.073 0.000 0.904 189 L HN 0.302 nan 8.230 nan 0.000 0.435 190 G N -1.220 107.616 108.800 0.059 0.000 2.440 190 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.218 190 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.218 190 G C 1.623 176.516 174.900 -0.011 0.000 1.154 190 G CA 1.056 46.175 45.100 0.031 0.000 0.767 190 G HN 0.525 nan 8.290 nan 0.000 0.552 191 C N 0.277 119.543 119.300 -0.057 0.000 2.425 191 C HA 0.041 4.501 4.460 -0.000 0.000 0.277 191 C C 2.837 177.915 174.990 0.147 0.000 1.280 191 C CA 0.467 59.488 59.018 0.004 0.000 1.744 191 C CB -0.962 26.904 27.740 0.211 0.000 1.989 191 C HN 0.475 nan 8.230 nan 0.000 0.491 192 I N -0.042 120.651 120.570 0.205 0.000 2.252 192 I HA -0.167 4.003 4.170 -0.000 0.000 0.245 192 I C 2.418 178.656 176.117 0.202 0.000 1.102 192 I CA 1.317 62.719 61.300 0.169 0.000 1.385 192 I CB -0.525 37.496 38.000 0.035 0.000 1.064 192 I HN 0.249 nan 8.210 nan 0.000 0.414 193 F N 2.306 122.268 119.950 0.021 0.000 2.095 193 F HA -0.250 4.277 4.527 0.000 0.000 0.298 193 F C 2.449 178.237 175.800 -0.020 0.000 1.104 193 F CA 1.391 59.403 58.000 0.019 0.000 1.232 193 F CB -0.863 38.129 39.000 -0.013 0.000 0.987 193 F HN 0.027 nan 8.300 nan 0.000 0.475 194 A N -0.128 122.592 122.820 -0.167 0.000 1.902 194 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 194 A C 2.289 179.755 177.584 -0.197 0.000 1.181 194 A CA 1.794 53.626 52.037 -0.341 0.000 0.623 194 A CB -1.063 17.721 19.000 -0.359 0.000 0.818 194 A HN 0.584 nan 8.150 nan 0.000 0.443 195 E N -0.636 119.523 120.200 -0.070 0.000 2.072 195 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 195 E C 2.060 178.671 176.600 0.017 0.000 0.985 195 E CA 1.302 57.694 56.400 -0.013 0.000 0.801 195 E CB -0.200 29.562 29.700 0.105 0.000 0.750 195 E HN 0.654 nan 8.360 nan 0.000 0.452 196 M N -0.026 119.621 119.600 0.080 0.000 2.159 196 M HA -0.162 4.318 4.480 -0.000 0.000 0.263 196 M C 2.238 178.569 176.300 0.051 0.000 1.063 196 M CA 0.978 56.346 55.300 0.113 0.000 1.110 196 M CB 0.008 32.747 32.600 0.231 0.000 1.374 196 M HN 0.102 nan 8.290 nan 0.000 0.411 197 V N 0.044 119.949 119.914 -0.016 0.000 2.283 197 V HA -0.203 3.917 4.120 -0.000 0.000 0.243 197 V C 2.560 178.603 176.094 -0.084 0.000 1.039 197 V CA 2.329 64.587 62.300 -0.070 0.000 1.016 197 V CB -1.043 30.649 31.823 -0.217 0.000 0.650 197 V HN 0.613 nan 8.190 nan 0.000 0.449 198 T N -3.028 111.455 114.554 -0.117 0.000 3.067 198 T HA 0.020 4.370 4.350 -0.000 0.000 0.257 198 T C 1.156 175.805 174.700 -0.085 0.000 1.105 198 T CA 0.431 62.463 62.100 -0.115 0.000 1.104 198 T CB -0.076 68.697 68.868 -0.159 0.000 0.925 198 T HN 0.399 nan 8.240 nan 0.000 0.498 199 R N -0.301 120.162 120.500 -0.062 0.000 3.872 199 R HA -0.099 4.241 4.340 -0.000 0.000 0.341 199 R C 0.049 176.320 176.300 -0.048 0.000 1.172 199 R CA 0.959 57.034 56.100 -0.042 0.000 0.901 199 R CB -2.008 28.265 30.300 -0.044 0.000 1.422 199 R HN 0.645 nan 8.270 nan 0.000 0.523 200 R N -0.129 120.326 120.500 -0.075 0.000 2.626 200 R HA 0.664 5.004 4.340 -0.000 0.000 0.274 200 R C -0.905 175.310 176.300 -0.142 0.000 1.031 200 R CA -0.047 55.992 56.100 -0.103 0.000 0.898 200 R CB 1.442 31.660 30.300 -0.137 0.000 1.222 200 R HN 0.147 nan 8.270 nan 0.000 0.455 201 A N 3.223 125.942 122.820 -0.169 0.000 2.561 201 A HA 0.034 4.354 4.320 -0.000 0.000 0.234 201 A C 0.798 178.152 177.584 -0.384 0.000 1.055 201 A CA -0.164 51.729 52.037 -0.239 0.000 0.756 201 A CB 0.268 18.952 19.000 -0.526 0.000 0.986 201 A HN 0.778 nan 8.150 nan 0.000 0.505 202 L N 1.373 122.335 121.223 -0.435 0.000 2.095 202 L HA 0.216 4.556 4.340 -0.000 0.000 0.204 202 L C 0.049 176.416 176.870 -0.838 0.000 1.080 202 L CA 1.764 56.172 54.840 -0.720 0.000 0.759 202 L CB -0.194 41.293 42.059 -0.952 0.000 0.914 202 L HN 0.580 nan 8.230 nan 0.000 0.439 203 F N 1.215 120.958 119.950 -0.345 0.000 2.660 203 F HA 0.408 4.935 4.527 -0.000 0.000 0.352 203 F C -2.166 173.271 175.800 -0.606 0.000 1.257 203 F CA -2.810 54.983 58.000 -0.345 0.000 1.200 203 F CB 0.332 39.238 39.000 -0.156 0.000 1.473 203 F HN -0.001 nan 8.300 nan 0.000 0.561 204 P HA 0.151 nan 4.420 nan 0.000 0.225 204 P C 0.603 177.532 177.300 -0.618 0.000 1.813 204 P CA 0.217 62.403 63.100 -1.524 0.000 1.013 204 P CB 0.354 31.154 31.700 -1.500 0.000 1.961 205 G N 2.145 110.802 108.800 -0.238 0.000 2.491 205 G HA2 0.119 4.079 3.960 -0.000 0.000 0.242 205 G HA3 0.119 4.079 3.960 -0.000 0.000 0.242 205 G C 0.433 175.431 174.900 0.163 0.000 1.266 205 G CA -0.389 44.707 45.100 -0.006 0.000 0.844 205 G HN 0.303 nan 8.290 nan 0.000 0.571 206 D N -1.692 118.756 120.400 0.081 0.000 2.398 206 D HA 0.185 4.825 4.640 -0.000 0.000 0.210 206 D C 0.813 177.140 176.300 0.045 0.000 1.094 206 D CA 0.283 54.343 54.000 0.100 0.000 0.839 206 D CB 0.403 41.243 40.800 0.067 0.000 0.963 206 D HN 0.478 nan 8.370 nan 0.000 0.506 207 S N -1.702 114.003 115.700 0.009 0.000 2.611 207 S HA 0.293 4.763 4.470 -0.000 0.000 0.268 207 S C 0.327 174.885 174.600 -0.069 0.000 1.156 207 S CA -0.926 57.256 58.200 -0.030 0.000 0.817 207 S CB 1.401 64.571 63.200 -0.050 0.000 1.122 207 S HN -0.125 nan 8.310 nan 0.000 0.466 208 E N -0.191 119.958 120.200 -0.086 0.000 2.077 208 E HA -0.086 4.264 4.350 -0.000 0.000 0.193 208 E C 1.536 177.999 176.600 -0.229 0.000 0.989 208 E CA 1.281 57.610 56.400 -0.119 0.000 0.800 208 E CB -0.222 29.425 29.700 -0.088 0.000 0.746 208 E HN 0.541 nan 8.360 nan 0.000 0.452 209 I N 1.415 121.811 120.570 -0.289 0.000 2.353 209 I HA -0.197 3.973 4.170 -0.000 0.000 0.248 209 I C 1.829 177.576 176.117 -0.616 0.000 1.119 209 I CA 1.379 62.345 61.300 -0.556 0.000 1.417 209 I CB -0.050 37.629 38.000 -0.535 0.000 1.078 209 I HN -0.031 nan 8.210 nan 0.000 0.421 210 D N -0.637 119.569 120.400 -0.323 0.000 2.178 210 D HA -0.264 4.376 4.640 -0.000 0.000 0.202 210 D C 2.128 178.309 176.300 -0.198 0.000 0.974 210 D CA 1.088 54.969 54.000 -0.198 0.000 0.841 210 D CB -0.009 40.736 40.800 -0.092 0.000 0.953 210 D HN 0.325 nan 8.370 nan 0.000 0.478 211 Q N -0.255 119.425 119.800 -0.199 0.000 2.046 211 Q HA -0.069 4.271 4.340 -0.000 0.000 0.200 211 Q C 2.013 177.833 176.000 -0.300 0.000 0.975 211 Q CA 1.102 56.802 55.803 -0.172 0.000 0.836 211 Q CB -0.610 28.067 28.738 -0.101 0.000 0.896 211 Q HN 0.390 nan 8.270 nan 0.000 0.428 212 L N -0.548 120.422 121.223 -0.422 0.000 2.017 212 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 212 L C 1.860 178.294 176.870 -0.726 0.000 1.073 212 L CA 1.649 56.100 54.840 -0.647 0.000 0.745 212 L CB -0.605 40.979 42.059 -0.791 0.000 0.894 212 L HN 0.247 nan 8.230 nan 0.000 0.432 213 F N -0.051 119.499 119.950 -0.668 0.000 2.234 213 F HA -0.064 4.463 4.527 -0.000 0.000 0.299 213 F C 2.621 178.096 175.800 -0.541 0.000 1.087 213 F CA 0.845 58.507 58.000 -0.563 0.000 1.340 213 F CB -1.000 37.831 39.000 -0.283 0.000 1.031 213 F HN 0.112 nan 8.300 nan 0.000 0.500 214 R N 0.137 120.506 120.500 -0.219 0.000 2.081 214 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 214 R C 2.254 178.423 176.300 -0.219 0.000 1.131 214 R CA 1.403 57.390 56.100 -0.189 0.000 0.960 214 R CB -0.473 29.776 30.300 -0.085 0.000 0.856 214 R HN 0.251 nan 8.270 nan 0.000 0.436 215 I N -0.065 120.243 120.570 -0.437 0.000 2.179 215 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 215 I C 1.779 177.970 176.117 0.123 0.000 1.088 215 I CA 1.085 62.070 61.300 -0.526 0.000 1.357 215 I CB -0.263 37.496 38.000 -0.402 0.000 1.051 215 I HN 0.047 nan 8.210 nan 0.000 0.409 216 F N 1.382 121.329 119.950 -0.004 0.000 2.134 216 F HA -0.150 4.377 4.527 -0.000 0.000 0.299 216 F C 2.660 178.435 175.800 -0.041 0.000 1.097 216 F CA 1.242 59.321 58.000 0.132 0.000 1.264 216 F CB -1.203 37.946 39.000 0.248 0.000 1.001 216 F HN 0.028 nan 8.300 nan 0.000 0.479 217 R N -0.843 119.501 120.500 -0.259 0.000 2.152 217 R HA -0.098 4.242 4.340 -0.000 0.000 0.232 217 R C 1.978 178.204 176.300 -0.124 0.000 1.117 217 R CA 1.742 57.546 56.100 -0.493 0.000 0.981 217 R CB -0.576 29.290 30.300 -0.722 0.000 0.870 217 R HN 0.225 nan 8.270 nan 0.000 0.451 218 T N 0.505 115.065 114.554 0.009 0.000 2.953 218 T HA 0.128 4.478 4.350 -0.000 0.000 0.247 218 T C 1.572 176.322 174.700 0.083 0.000 1.029 218 T CA 0.570 62.700 62.100 0.049 0.000 1.144 218 T CB 0.213 69.176 68.868 0.158 0.000 0.870 218 T HN 0.082 nan 8.240 nan 0.000 0.446 219 L N 0.663 121.997 121.223 0.185 0.000 2.607 219 L HA 0.398 4.738 4.340 -0.000 0.000 0.228 219 L C 1.086 178.178 176.870 0.371 0.000 1.123 219 L CA -0.285 54.691 54.840 0.227 0.000 0.890 219 L CB -0.380 41.764 42.059 0.141 0.000 1.103 219 L HN 0.412 nan 8.230 nan 0.000 0.468 220 G N 0.181 109.189 108.800 0.345 0.000 2.719 220 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.686 220 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.686 220 G C -0.283 174.769 174.900 0.253 0.000 1.201 220 G CA -0.888 44.398 45.100 0.310 0.000 0.768 220 G HN -0.070 nan 8.290 nan 0.000 0.629 221 T N 4.875 119.491 114.554 0.103 0.000 2.853 221 T HA 0.464 4.814 4.350 -0.000 0.000 0.298 221 T C -1.220 173.251 174.700 -0.382 0.000 0.978 221 T CA 0.270 62.163 62.100 -0.344 0.000 1.152 221 T CB 1.064 69.831 68.868 -0.168 0.000 0.914 221 T HN 0.644 nan 8.240 nan 0.000 0.539 222 P HA 0.286 nan 4.420 nan 0.000 0.275 222 P C -0.973 176.189 177.300 -0.230 0.000 1.228 222 P CA -0.396 62.400 63.100 -0.508 0.000 0.786 222 P CB 0.824 32.068 31.700 -0.760 0.000 0.927 223 D N -0.161 120.173 120.400 -0.109 0.000 2.636 223 D HA 0.165 4.805 4.640 -0.000 0.000 0.275 223 D C 0.780 177.040 176.300 -0.067 0.000 1.130 223 D CA -0.636 53.309 54.000 -0.092 0.000 1.031 223 D CB 0.211 40.986 40.800 -0.041 0.000 1.451 223 D HN 0.106 nan 8.370 nan 0.000 0.505 224 E N -0.406 119.741 120.200 -0.088 0.000 2.265 224 E HA -0.051 4.299 4.350 -0.000 0.000 0.196 224 E C 1.914 178.520 176.600 0.009 0.000 0.996 224 E CA 0.509 56.872 56.400 -0.062 0.000 0.832 224 E CB -0.104 29.548 29.700 -0.080 0.000 0.756 224 E HN 0.349 nan 8.360 nan 0.000 0.491 225 V N 1.070 120.997 119.914 0.022 0.000 2.244 225 V HA -0.200 3.920 4.120 -0.000 0.000 0.244 225 V C 2.599 178.744 176.094 0.084 0.000 1.042 225 V CA 1.825 64.153 62.300 0.046 0.000 1.006 225 V CB -0.612 31.238 31.823 0.043 0.000 0.641 225 V HN 0.240 nan 8.190 nan 0.000 0.446 226 V N -4.337 115.648 119.914 0.117 0.000 2.788 226 V HA 0.017 4.137 4.120 -0.000 0.000 0.251 226 V C 0.839 177.087 176.094 0.257 0.000 1.068 226 V CA 0.657 63.061 62.300 0.175 0.000 1.090 226 V CB -0.125 31.831 31.823 0.222 0.000 0.710 226 V HN 0.598 nan 8.190 nan 0.000 0.467 227 W N 2.350 123.653 121.300 0.006 0.000 2.387 227 W HA 0.614 5.274 4.660 -0.000 0.000 0.285 227 W C -3.353 173.146 176.519 -0.034 0.000 1.011 227 W CA -3.463 53.886 57.345 0.007 0.000 1.576 227 W CB 0.800 30.255 29.460 -0.007 0.000 1.540 227 W HN 0.109 nan 8.180 nan 0.000 0.383 228 P HA 0.208 nan 4.420 nan 0.000 0.261 228 P C 0.871 178.185 177.300 0.023 0.000 1.183 228 P CA 2.504 65.659 63.100 0.091 0.000 0.761 228 P CB 0.784 32.541 31.700 0.095 0.000 0.785 229 G N 2.011 110.735 108.800 -0.126 0.000 2.217 229 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.246 229 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.246 229 G C 1.078 175.715 174.900 -0.438 0.000 0.990 229 G CA 0.171 45.150 45.100 -0.201 0.000 0.627 229 G HN 0.502 nan 8.290 nan 0.000 0.522 230 V N 2.014 121.493 119.914 -0.724 0.000 2.380 230 V HA -0.143 3.977 4.120 -0.000 0.000 0.251 230 V C 3.016 178.566 176.094 -0.907 0.000 1.063 230 V CA 3.966 65.618 62.300 -1.079 0.000 1.055 230 V CB -0.567 30.516 31.823 -1.233 0.000 0.657 230 V HN 1.175 nan 8.190 nan 0.000 0.455 231 T N -2.082 111.933 114.554 -0.899 0.000 3.163 231 T HA -0.049 4.301 4.350 -0.000 0.000 0.260 231 T C 1.383 175.746 174.700 -0.560 0.000 1.156 231 T CA 1.124 62.504 62.100 -1.200 0.000 1.072 231 T CB -0.379 68.033 68.868 -0.759 0.000 0.937 231 T HN 0.732 nan 8.240 nan 0.000 0.528 232 S N 0.023 115.500 115.700 -0.372 0.000 2.578 232 S HA 0.407 4.877 4.470 -0.000 0.000 0.231 232 S C 0.682 175.209 174.600 -0.121 0.000 0.994 232 S CA -0.845 57.248 58.200 -0.179 0.000 0.956 232 S CB -0.371 62.746 63.200 -0.139 0.000 0.870 232 S HN 0.322 nan 8.310 nan 0.000 0.494 233 M N 2.066 121.571 119.600 -0.157 0.000 2.248 233 M HA 0.207 4.687 4.480 -0.000 0.000 0.337 233 M C -1.576 174.737 176.300 0.022 0.000 1.121 233 M CA -1.452 53.809 55.300 -0.066 0.000 1.155 233 M CB -0.330 32.216 32.600 -0.090 0.000 1.514 233 M HN -0.041 nan 8.290 nan 0.000 0.452 234 P HA -0.188 nan 4.420 nan 0.000 0.216 234 P C 0.329 177.660 177.300 0.052 0.000 1.157 234 P CA 1.560 64.681 63.100 0.036 0.000 0.880 234 P CB 0.166 31.885 31.700 0.032 0.000 0.791 235 D N -3.436 117.018 120.400 0.090 0.000 2.363 235 D HA 0.029 4.669 4.640 -0.000 0.000 0.214 235 D C 0.255 176.641 176.300 0.144 0.000 1.093 235 D CA -0.213 53.852 54.000 0.107 0.000 0.837 235 D CB -0.431 40.445 40.800 0.126 0.000 0.948 235 D HN 0.223 nan 8.370 nan 0.000 0.507 236 Y N 2.223 122.513 120.300 -0.016 0.000 2.411 236 Y HA 0.130 4.680 4.550 -0.000 0.000 0.333 236 Y C -0.006 175.600 175.900 -0.490 0.000 1.186 236 Y CA 0.035 58.034 58.100 -0.169 0.000 1.381 236 Y CB 0.527 38.903 38.460 -0.141 0.000 1.273 236 Y HN -0.370 nan 8.280 nan 0.000 0.546 237 K N 7.310 126.498 120.400 -2.019 0.000 2.426 237 K HA 0.265 4.585 4.320 -0.000 0.000 0.254 237 K C -2.400 173.352 176.600 -1.413 0.000 0.936 237 K CA -1.989 53.496 56.287 -1.336 0.000 0.801 237 K CB 1.640 33.566 32.500 -0.957 0.000 1.139 237 K HN 0.379 nan 8.250 nan 0.000 0.424 238 P HA -0.155 nan 4.420 nan 0.000 0.223 238 P C 0.929 178.064 177.300 -0.275 0.000 1.144 238 P CA 1.159 64.076 63.100 -0.305 0.000 0.783 238 P CB 0.293 31.937 31.700 -0.094 0.000 0.771 239 S N -2.536 112.984 115.700 -0.300 0.000 2.607 239 S HA -0.005 4.465 4.470 -0.000 0.000 0.224 239 S C 0.603 175.203 174.600 -0.000 0.000 0.969 239 S CA -0.146 57.977 58.200 -0.129 0.000 0.927 239 S CB -1.077 62.080 63.200 -0.073 0.000 0.772 239 S HN -0.128 nan 8.310 nan 0.000 0.533 240 F N 3.555 123.424 119.950 -0.134 0.000 2.607 240 F HA 0.349 4.876 4.527 -0.000 0.000 0.374 240 F C -1.987 173.658 175.800 -0.258 0.000 1.104 240 F CA -2.691 55.277 58.000 -0.053 0.000 1.296 240 F CB -0.821 38.234 39.000 0.092 0.000 1.085 240 F HN 0.050 nan 8.300 nan 0.000 0.584 241 P HA 0.092 nan 4.420 nan 0.000 0.272 241 P C -0.932 175.959 177.300 -0.682 0.000 1.223 241 P CA -0.265 62.379 63.100 -0.760 0.000 0.784 241 P CB 0.500 31.300 31.700 -1.500 0.000 0.923 242 K N 2.297 122.382 120.400 -0.524 0.000 2.299 242 K HA 0.235 4.555 4.320 -0.000 0.000 0.268 242 K C -0.649 175.801 176.600 -0.251 0.000 1.075 242 K CA -0.272 55.854 56.287 -0.268 0.000 0.936 242 K CB 0.712 33.125 32.500 -0.145 0.000 1.228 242 K HN 0.478 nan 8.250 nan 0.000 0.454 243 W N 1.425 122.710 121.300 -0.026 0.000 2.438 243 W HA 0.380 5.040 4.660 -0.000 0.000 0.324 243 W C 0.358 176.891 176.519 0.024 0.000 1.119 243 W CA -1.057 56.290 57.345 0.003 0.000 1.221 243 W CB 1.370 30.848 29.460 0.029 0.000 1.253 243 W HN 0.489 nan 8.180 nan 0.000 0.555 244 A N 3.597 126.574 122.820 0.261 0.000 2.371 244 A HA 0.388 4.708 4.320 -0.000 0.000 0.257 244 A C 0.329 178.023 177.584 0.182 0.000 1.089 244 A CA -0.515 51.627 52.037 0.174 0.000 0.794 244 A CB 0.368 19.441 19.000 0.123 0.000 1.029 244 A HN 0.698 nan 8.150 nan 0.000 0.488 245 R N 1.173 121.772 120.500 0.164 0.000 2.590 245 R HA 0.152 4.492 4.340 -0.000 0.000 0.274 245 R C -0.334 176.030 176.300 0.107 0.000 1.061 245 R CA -0.197 55.998 56.100 0.159 0.000 1.081 245 R CB 0.358 30.768 30.300 0.184 0.000 0.984 245 R HN 0.784 nan 8.270 nan 0.000 0.448 246 Q N 1.460 121.299 119.800 0.066 0.000 2.199 246 Q HA 0.099 4.439 4.340 -0.000 0.000 0.232 246 Q C -0.712 175.302 176.000 0.023 0.000 0.969 246 Q CA -0.341 55.474 55.803 0.021 0.000 0.925 246 Q CB 0.844 29.560 28.738 -0.037 0.000 1.198 246 Q HN 0.611 nan 8.270 nan 0.000 0.494 247 D N 0.153 120.562 120.400 0.016 0.000 2.351 247 D HA 0.026 4.666 4.640 -0.000 0.000 0.251 247 D C 0.421 176.735 176.300 0.022 0.000 1.137 247 D CA -0.062 53.969 54.000 0.052 0.000 0.879 247 D CB 0.491 41.314 40.800 0.039 0.000 1.181 247 D HN 0.328 nan 8.370 nan 0.000 0.448 248 F N 1.766 121.693 119.950 -0.039 0.000 2.202 248 F HA -0.221 4.306 4.527 0.000 0.000 0.301 248 F C 2.677 178.423 175.800 -0.090 0.000 1.082 248 F CA 1.496 59.450 58.000 -0.077 0.000 1.313 248 F CB -0.101 38.845 39.000 -0.089 0.000 1.024 248 F HN 0.445 nan 8.300 nan 0.000 0.495 249 S N -0.605 115.154 115.700 0.098 0.000 2.442 249 S HA -0.252 4.218 4.470 -0.000 0.000 0.236 249 S C 1.945 176.525 174.600 -0.032 0.000 1.007 249 S CA 1.271 59.487 58.200 0.027 0.000 0.965 249 S CB -0.525 62.689 63.200 0.023 0.000 0.773 249 S HN 0.505 nan 8.310 nan 0.000 0.504 250 K N 0.692 121.057 120.400 -0.058 0.000 2.356 250 K HA 0.169 4.489 4.320 -0.000 0.000 0.195 250 K C 1.572 178.078 176.600 -0.157 0.000 1.037 250 K CA 0.477 56.709 56.287 -0.091 0.000 1.014 250 K CB 0.060 32.516 32.500 -0.075 0.000 0.815 250 K HN 0.331 nan 8.250 nan 0.000 0.507 251 V N 1.005 120.781 119.914 -0.229 0.000 2.273 251 V HA -0.122 3.998 4.120 -0.000 0.000 0.242 251 V C 1.470 177.386 176.094 -0.296 0.000 1.035 251 V CA 1.459 63.548 62.300 -0.352 0.000 1.013 251 V CB 0.387 31.802 31.823 -0.679 0.000 0.652 251 V HN 0.304 nan 8.190 nan 0.000 0.452 252 V N -1.518 118.258 119.914 -0.231 0.000 2.699 252 V HA 0.444 4.564 4.120 -0.000 0.000 0.311 252 V C -2.412 173.589 176.094 -0.155 0.000 1.160 252 V CA -1.912 60.256 62.300 -0.219 0.000 1.313 252 V CB -0.064 31.590 31.823 -0.283 0.000 1.553 252 V HN 0.327 nan 8.190 nan 0.000 0.630 253 P HA 0.291 nan 4.420 nan 0.000 0.269 253 P C -2.323 174.926 177.300 -0.084 0.000 1.209 253 P CA -0.721 62.328 63.100 -0.085 0.000 0.776 253 P CB 0.985 32.641 31.700 -0.073 0.000 0.876 254 P HA 0.216 nan 4.420 nan 0.000 0.253 254 P C -0.094 177.186 177.300 -0.034 0.000 1.863 254 P CA -0.649 62.425 63.100 -0.042 0.000 1.145 254 P CB 0.046 31.729 31.700 -0.029 0.000 1.666 255 L N 2.374 123.561 121.223 -0.059 0.000 2.525 255 L HA 0.059 4.399 4.340 -0.000 0.000 0.278 255 L C 0.426 177.285 176.870 -0.018 0.000 1.218 255 L CA 0.379 55.189 54.840 -0.050 0.000 0.878 255 L CB -0.119 41.850 42.059 -0.151 0.000 1.127 255 L HN 0.117 nan 8.230 nan 0.000 0.492 256 D N 1.758 122.177 120.400 0.032 0.000 2.371 256 D HA 0.021 4.661 4.640 -0.000 0.000 0.242 256 D C 0.802 177.114 176.300 0.021 0.000 1.218 256 D CA -0.106 53.919 54.000 0.041 0.000 0.945 256 D CB 0.403 41.253 40.800 0.083 0.000 1.137 256 D HN 0.642 nan 8.370 nan 0.000 0.464 257 E N -0.327 119.887 120.200 0.023 0.000 2.160 257 E HA -0.228 4.122 4.350 -0.000 0.000 0.195 257 E C 1.013 177.627 176.600 0.023 0.000 0.991 257 E CA 1.480 57.885 56.400 0.007 0.000 0.810 257 E CB -0.223 29.485 29.700 0.013 0.000 0.742 257 E HN 0.472 nan 8.360 nan 0.000 0.466 258 D N -0.705 119.754 120.400 0.097 0.000 2.097 258 D HA -0.100 4.540 4.640 -0.000 0.000 0.195 258 D C 1.834 178.124 176.300 -0.017 0.000 0.989 258 D CA 1.531 55.654 54.000 0.205 0.000 0.827 258 D CB -0.613 40.400 40.800 0.354 0.000 0.966 258 D HN 0.389 nan 8.370 nan 0.000 0.456 259 G N 0.774 109.474 108.800 -0.167 0.000 2.418 259 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.217 259 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.217 259 G C 1.739 176.398 174.900 -0.402 0.000 1.158 259 G CA 0.318 45.020 45.100 -0.665 0.000 0.771 259 G HN 0.218 nan 8.290 nan 0.000 0.545 260 R N 0.261 120.614 120.500 -0.245 0.000 2.096 260 R HA -0.037 4.303 4.340 -0.000 0.000 0.235 260 R C 2.890 178.961 176.300 -0.382 0.000 1.127 260 R CA 1.308 57.267 56.100 -0.235 0.000 0.968 260 R CB -0.480 29.752 30.300 -0.114 0.000 0.861 260 R HN 0.403 nan 8.270 nan 0.000 0.440 261 S N 1.069 116.610 115.700 -0.265 0.000 2.356 261 S HA -0.137 4.333 4.470 -0.000 0.000 0.223 261 S C 1.915 176.335 174.600 -0.300 0.000 1.032 261 S CA 1.142 59.216 58.200 -0.211 0.000 1.005 261 S CB -0.180 63.055 63.200 0.058 0.000 0.867 261 S HN 0.232 nan 8.310 nan 0.000 0.449 262 L N 1.475 122.382 121.223 -0.526 0.000 2.017 262 L HA 0.052 4.392 4.340 -0.000 0.000 0.208 262 L C 2.194 178.874 176.870 -0.316 0.000 1.073 262 L CA 1.837 56.286 54.840 -0.651 0.000 0.745 262 L CB -1.023 40.460 42.059 -0.960 0.000 0.894 262 L HN 0.462 nan 8.230 nan 0.000 0.432 263 L N -0.399 120.690 121.223 -0.224 0.000 2.042 263 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 263 L C 2.777 179.502 176.870 -0.242 0.000 1.076 263 L CA 2.215 56.993 54.840 -0.103 0.000 0.749 263 L CB -0.984 41.027 42.059 -0.080 0.000 0.893 263 L HN 0.631 nan 8.230 nan 0.000 0.432 264 S N -1.341 114.008 115.700 -0.584 0.000 2.383 264 S HA -0.275 4.195 4.470 -0.000 0.000 0.229 264 S C 1.856 176.081 174.600 -0.625 0.000 1.030 264 S CA 1.409 59.151 58.200 -0.765 0.000 1.002 264 S CB -0.751 61.810 63.200 -1.065 0.000 0.829 264 S HN 0.710 nan 8.310 nan 0.000 0.467 265 Q N 0.130 119.632 119.800 -0.497 0.000 2.297 265 Q HA 0.169 4.509 4.340 -0.000 0.000 0.204 265 Q C 2.140 178.018 176.000 -0.203 0.000 0.962 265 Q CA 1.066 56.600 55.803 -0.447 0.000 0.879 265 Q CB -0.286 28.404 28.738 -0.081 0.000 0.947 265 Q HN 0.647 nan 8.270 nan 0.000 0.462 266 M N -0.158 119.350 119.600 -0.153 0.000 2.447 266 M HA -0.009 4.471 4.480 -0.000 0.000 0.264 266 M C 1.169 177.426 176.300 -0.072 0.000 1.095 266 M CA 0.907 56.182 55.300 -0.043 0.000 1.125 266 M CB 0.391 32.975 32.600 -0.027 0.000 1.389 266 M HN 0.126 nan 8.290 nan 0.000 0.459 267 L N -0.783 120.331 121.223 -0.181 0.000 2.818 267 L HA 0.173 4.513 4.340 -0.000 0.000 0.243 267 L C 0.071 176.959 176.870 0.031 0.000 1.185 267 L CA -0.462 54.229 54.840 -0.248 0.000 0.988 267 L CB -0.441 41.410 42.059 -0.347 0.000 1.292 267 L HN 0.156 nan 8.230 nan 0.000 0.519 268 H N -0.634 118.490 119.070 0.090 0.000 2.928 268 H HA -0.047 4.509 4.556 -0.000 0.000 0.338 268 H C 0.579 175.951 175.328 0.074 0.000 1.047 268 H CA 0.586 56.677 56.048 0.073 0.000 1.435 268 H CB 0.851 30.642 29.762 0.048 0.000 1.428 268 H HN 0.044 nan 8.280 nan 0.000 0.590 269 Y N 0.578 120.970 120.300 0.153 0.000 2.145 269 Y HA -0.179 4.371 4.550 -0.000 0.000 0.286 269 Y C 1.432 176.749 175.900 -0.973 0.000 1.145 269 Y CA 1.361 59.306 58.100 -0.259 0.000 1.148 269 Y CB 0.022 38.444 38.460 -0.063 0.000 0.981 269 Y HN 0.569 nan 8.280 nan 0.000 0.507 270 D N 0.518 120.581 120.400 -0.562 0.000 2.382 270 D HA 0.014 4.654 4.640 -0.000 0.000 0.259 270 D C -1.928 174.176 176.300 -0.326 0.000 1.224 270 D CA -1.726 51.842 54.000 -0.721 0.000 0.894 270 D CB 1.249 41.900 40.800 -0.247 0.000 1.127 270 D HN 0.055 nan 8.370 nan 0.000 0.487 271 P HA -0.110 nan 4.420 nan 0.000 0.218 271 P C 0.481 177.788 177.300 0.012 0.000 1.148 271 P CA 1.194 64.265 63.100 -0.049 0.000 0.822 271 P CB 0.217 31.938 31.700 0.035 0.000 0.784 272 N N -0.875 117.829 118.700 0.007 0.000 2.396 272 N HA -0.065 4.675 4.740 -0.000 0.000 0.180 272 N C 1.441 176.955 175.510 0.006 0.000 1.028 272 N CA 0.738 53.804 53.050 0.026 0.000 0.893 272 N CB -0.205 38.307 38.487 0.043 0.000 0.967 272 N HN 0.207 nan 8.380 nan 0.000 0.440 273 K N 0.356 120.735 120.400 -0.036 0.000 2.334 273 K HA 0.098 4.418 4.320 -0.000 0.000 0.195 273 K C 0.479 177.092 176.600 0.023 0.000 1.045 273 K CA -0.180 56.051 56.287 -0.093 0.000 1.004 273 K CB 0.363 32.689 32.500 -0.290 0.000 0.837 273 K HN 0.067 nan 8.250 nan 0.000 0.510 274 R N 2.215 122.787 120.500 0.120 0.000 2.583 274 R HA 0.026 4.366 4.340 -0.000 0.000 0.274 274 R C 0.008 176.425 176.300 0.194 0.000 0.998 274 R CA 0.006 56.250 56.100 0.240 0.000 1.081 274 R CB 0.169 30.587 30.300 0.196 0.000 0.940 274 R HN 0.104 nan 8.270 nan 0.000 0.413 275 I N 3.372 124.068 120.570 0.210 0.000 2.752 275 I HA -0.083 4.087 4.170 -0.000 0.000 0.287 275 I C 0.296 176.500 176.117 0.146 0.000 1.188 275 I CA 0.517 61.915 61.300 0.163 0.000 1.427 275 I CB 0.727 38.816 38.000 0.149 0.000 1.365 275 I HN 0.805 nan 8.210 nan 0.000 0.585 276 S N 5.729 121.509 115.700 0.133 0.000 2.652 276 S HA 0.458 4.928 4.470 -0.000 0.000 0.270 276 S C 1.023 175.708 174.600 0.142 0.000 1.243 276 S CA -0.239 58.044 58.200 0.139 0.000 0.999 276 S CB 1.661 64.929 63.200 0.113 0.000 0.973 276 S HN 0.812 nan 8.310 nan 0.000 0.544 277 A N 1.314 124.230 122.820 0.161 0.000 1.908 277 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 277 A C 2.166 179.783 177.584 0.055 0.000 1.181 277 A CA 1.821 53.916 52.037 0.096 0.000 0.627 277 A CB -0.935 18.096 19.000 0.052 0.000 0.818 277 A HN 0.939 nan 8.150 nan 0.000 0.445 278 K N -0.447 119.991 120.400 0.064 0.000 2.002 278 K HA -0.113 4.207 4.320 -0.000 0.000 0.209 278 K C 2.181 178.827 176.600 0.077 0.000 1.048 278 K CA 1.308 57.624 56.287 0.047 0.000 0.930 278 K CB -0.327 32.201 32.500 0.047 0.000 0.714 278 K HN 0.382 nan 8.250 nan 0.000 0.438 279 A N 0.788 123.668 122.820 0.100 0.000 1.930 279 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 279 A C 2.255 179.948 177.584 0.182 0.000 1.175 279 A CA 1.697 53.810 52.037 0.126 0.000 0.627 279 A CB -0.665 18.407 19.000 0.121 0.000 0.815 279 A HN 0.473 nan 8.150 nan 0.000 0.443 280 A N -0.194 122.738 122.820 0.186 0.000 1.972 280 A HA -0.030 4.290 4.320 -0.000 0.000 0.219 280 A C 2.054 179.866 177.584 0.380 0.000 1.169 280 A CA 1.394 53.592 52.037 0.270 0.000 0.635 280 A CB -0.564 18.560 19.000 0.206 0.000 0.810 280 A HN 0.480 nan 8.150 nan 0.000 0.446 281 L N -1.151 120.189 121.223 0.195 0.000 2.275 281 L HA -0.115 4.225 4.340 -0.000 0.000 0.215 281 L C 2.562 179.635 176.870 0.339 0.000 1.119 281 L CA 0.814 55.736 54.840 0.136 0.000 0.790 281 L CB -0.250 41.776 42.059 -0.055 0.000 0.919 281 L HN 0.426 nan 8.230 nan 0.000 0.443 282 A N -2.334 120.661 122.820 0.292 0.000 2.275 282 A HA -0.015 4.305 4.320 -0.000 0.000 0.212 282 A C 0.825 178.575 177.584 0.276 0.000 1.201 282 A CA -0.211 51.975 52.037 0.249 0.000 0.843 282 A CB -0.555 18.537 19.000 0.154 0.000 0.873 282 A HN 0.284 nan 8.150 nan 0.000 0.492 283 H N 0.724 119.982 119.070 0.314 0.000 2.815 283 H HA 0.103 4.659 4.556 -0.000 0.000 0.350 283 H C -1.781 173.669 175.328 0.204 0.000 1.080 283 H CA -1.128 55.060 56.048 0.233 0.000 1.433 283 H CB 1.174 31.070 29.762 0.223 0.000 1.432 283 H HN -0.002 nan 8.280 nan 0.000 0.592 284 P HA -0.188 nan 4.420 nan 0.000 0.218 284 P C 1.370 178.763 177.300 0.155 0.000 1.146 284 P CA 0.949 64.049 63.100 -0.000 0.000 0.813 284 P CB -0.200 31.424 31.700 -0.127 0.000 0.778 285 F N -0.589 119.474 119.950 0.189 0.000 2.192 285 F HA -0.165 4.362 4.527 -0.000 0.000 0.301 285 F C 1.370 176.984 175.800 -0.310 0.000 1.079 285 F CA 1.418 59.346 58.000 -0.119 0.000 1.303 285 F CB -0.629 38.143 39.000 -0.379 0.000 1.024 285 F HN -0.169 nan 8.300 nan 0.000 0.494 286 F N 0.012 119.986 119.950 0.040 0.000 2.732 286 F HA 0.140 4.667 4.527 -0.000 0.000 0.303 286 F C 2.194 177.849 175.800 -0.242 0.000 1.110 286 F CA 0.164 58.035 58.000 -0.216 0.000 1.355 286 F CB -1.091 37.841 39.000 -0.114 0.000 1.081 286 F HN 0.056 nan 8.300 nan 0.000 0.565 287 Q N 1.045 120.831 119.800 -0.023 0.000 2.135 287 Q HA -0.215 4.125 4.340 -0.000 0.000 0.204 287 Q C 0.998 176.941 176.000 -0.095 0.000 0.981 287 Q CA 1.909 57.687 55.803 -0.041 0.000 0.856 287 Q CB -0.029 28.694 28.738 -0.026 0.000 0.902 287 Q HN 0.437 nan 8.270 nan 0.000 0.425 288 D N -0.627 119.687 120.400 -0.143 0.000 2.525 288 D HA 0.026 4.666 4.640 -0.000 0.000 0.229 288 D C 0.024 176.214 176.300 -0.182 0.000 1.202 288 D CA -0.287 53.627 54.000 -0.143 0.000 0.828 288 D CB -0.092 40.632 40.800 -0.128 0.000 1.008 288 D HN 0.034 nan 8.370 nan 0.000 0.493 289 V N 1.336 121.111 119.914 -0.233 0.000 2.763 289 V HA 0.360 4.480 4.120 -0.000 0.000 0.306 289 V C 0.431 176.401 176.094 -0.206 0.000 1.059 289 V CA 0.867 63.008 62.300 -0.265 0.000 1.138 289 V CB 0.845 32.388 31.823 -0.466 0.000 0.940 289 V HN 0.632 nan 8.190 nan 0.000 0.489 290 T N 3.159 117.625 114.554 -0.146 0.000 2.716 290 T HA 0.498 4.848 4.350 -0.000 0.000 0.286 290 T C -0.656 174.009 174.700 -0.057 0.000 1.052 290 T CA -0.877 61.168 62.100 -0.092 0.000 1.024 290 T CB 1.630 70.453 68.868 -0.075 0.000 1.349 290 T HN 0.629 nan 8.240 nan 0.000 0.525 291 K N 1.845 122.224 120.400 -0.034 0.000 2.624 291 K HA 0.460 4.780 4.320 -0.000 0.000 0.200 291 K C -2.691 173.892 176.600 -0.029 0.000 1.036 291 K CA -1.606 54.672 56.287 -0.016 0.000 1.029 291 K CB 0.461 32.970 32.500 0.014 0.000 1.317 291 K HN 0.416 nan 8.250 nan 0.000 0.555 292 P HA 0.060 nan 4.420 nan 0.000 0.274 292 P C -0.865 176.409 177.300 -0.044 0.000 1.246 292 P CA -0.766 62.305 63.100 -0.048 0.000 0.795 292 P CB 0.830 32.493 31.700 -0.062 0.000 1.006 293 V N -1.414 118.490 119.914 -0.018 0.000 2.472 293 V HA 0.670 4.790 4.120 -0.000 0.000 0.290 293 V C -2.272 173.830 176.094 0.014 0.000 1.037 293 V CA -1.981 60.317 62.300 -0.003 0.000 0.908 293 V CB 0.925 32.756 31.823 0.014 0.000 0.985 293 V HN 0.477 nan 8.190 nan 0.000 0.454 294 P HA 0.315 nan 4.420 nan 0.000 0.278 294 P C -1.327 176.046 177.300 0.122 0.000 1.258 294 P CA -0.213 62.915 63.100 0.047 0.000 0.811 294 P CB 0.889 32.482 31.700 -0.179 0.000 1.063 295 H N 1.469 120.618 119.070 0.131 0.000 2.741 295 H HA 0.437 4.993 4.556 -0.000 0.000 0.282 295 H C -0.782 174.637 175.328 0.152 0.000 1.122 295 H CA -0.279 55.835 56.048 0.109 0.000 1.293 295 H CB -0.727 29.099 29.762 0.106 0.000 1.415 295 H HN 0.182 nan 8.280 nan 0.000 0.472 296 L N 5.319 126.404 121.223 -0.229 0.000 2.317 296 L HA 0.481 4.821 4.340 -0.000 0.000 0.281 296 L C 0.340 177.033 176.870 -0.295 0.000 1.024 296 L CA -0.851 53.875 54.840 -0.189 0.000 0.810 296 L CB 1.703 43.691 42.059 -0.118 0.000 1.240 296 L HN 0.528 nan 8.230 nan 0.000 0.427 297 R N 4.112 124.496 120.500 -0.193 0.000 2.272 297 R HA 0.533 4.873 4.340 -0.000 0.000 0.323 297 R C -0.964 175.306 176.300 -0.049 0.000 1.002 297 R CA -0.440 55.580 56.100 -0.132 0.000 0.900 297 R CB 0.517 30.768 30.300 -0.081 0.000 1.151 297 R HN 0.632 nan 8.270 nan 0.000 0.507 298 L N 0.000 121.191 121.223 -0.053 0.000 2.949 298 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 298 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 298 L CB 0.000 42.003 42.059 -0.094 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502