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 3it9_1_A DATA FIRST_RESID 5 DATA SEQUENCE TVEAPSVDAR AWILMDYASG KVLAEGNADE KLDPASLTKI MTSYVVGQAL DATA SEQUENCE KADKIKLTDM VTVGKDAWAT GNPALRGSSV MFLKPGDQVS VADLNKGVII DATA SEQUENCE QSGNDACIAL ADYVAGSQES FIGLMNGYAK KLGLTNTTFQ TVHGLDAPGQ DATA SEQUENCE FSTARDMALL GKALIHDVPE EYAIHKEKEF TFNKIRQPNR NRLLWSSNLN DATA SEQUENCE VDGMKTGTTA GAGYNLVASA TQGDMRLISV VLGAKTDRIR FNESEKLLTW DATA SEQUENCE GFRFFETVTP IKPDATFVTQ RVWFGDKSEV NLGAGEAGSV TIPRGQLKNL DATA SEQUENCE KASYTLTEPQ LTAPLKKGQV VGTIDFQLNG KSIEQRPLIV MENVEEGG 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.758 174.700 0.096 0.000 1.109 5 T CA 0.000 62.168 62.100 0.114 0.000 1.349 5 T CB 0.000 68.920 68.868 0.086 0.000 0.612 6 V N 2.458 122.482 119.914 0.184 0.000 2.668 6 V HA 0.476 4.599 4.120 0.004 0.000 0.304 6 V C -0.138 176.142 176.094 0.309 0.000 1.071 6 V CA -0.946 61.431 62.300 0.128 0.000 0.894 6 V CB 1.826 33.613 31.823 -0.059 0.000 1.008 6 V HN 0.939 nan 8.190 nan 0.000 0.425 7 E N 3.354 123.652 120.200 0.164 0.000 2.417 7 E HA 0.430 4.782 4.350 0.004 0.000 0.261 7 E C 0.326 176.987 176.600 0.102 0.000 1.000 7 E CA 0.129 56.600 56.400 0.118 0.000 0.919 7 E CB 0.971 30.686 29.700 0.024 0.000 0.955 7 E HN 0.929 nan 8.360 nan 0.000 0.455 8 A N 5.694 128.481 122.820 -0.054 0.000 2.371 8 A HA 0.407 4.729 4.320 0.004 0.000 0.257 8 A C -2.141 175.094 177.584 -0.582 0.000 1.089 8 A CA -1.304 50.407 52.037 -0.543 0.000 0.794 8 A CB -0.033 18.798 19.000 -0.283 0.000 1.029 8 A HN 0.628 nan 8.150 nan 0.000 0.488 9 P HA 0.212 nan 4.420 nan 0.000 0.274 9 P C -0.056 177.017 177.300 -0.379 0.000 1.231 9 P CA -0.321 62.443 63.100 -0.561 0.000 0.790 9 P CB 0.647 31.993 31.700 -0.590 0.000 0.951 10 S N 0.310 115.839 115.700 -0.284 0.000 2.564 10 S HA 0.316 4.788 4.470 0.004 0.000 0.278 10 S C -0.412 173.914 174.600 -0.458 0.000 1.333 10 S CA -0.422 57.611 58.200 -0.278 0.000 1.048 10 S CB -0.154 62.943 63.200 -0.171 0.000 0.900 10 S HN 0.205 nan 8.310 nan 0.000 0.505 11 V N 4.633 124.110 119.914 -0.727 0.000 2.443 11 V HA 0.266 4.389 4.120 0.004 0.000 0.293 11 V C -0.323 175.387 176.094 -0.640 0.000 1.021 11 V CA -0.844 60.869 62.300 -0.978 0.000 0.848 11 V CB 1.819 32.369 31.823 -2.122 0.000 0.998 11 V HN 0.843 nan 8.190 nan 0.000 0.424 12 D N 4.331 124.523 120.400 -0.346 0.000 2.608 12 D HA 0.576 5.219 4.640 0.004 0.000 0.224 12 D C 0.045 176.289 176.300 -0.092 0.000 1.123 12 D CA 0.540 54.442 54.000 -0.164 0.000 1.030 12 D CB 0.411 41.147 40.800 -0.107 0.000 1.093 12 D HN 0.791 nan 8.370 nan 0.000 0.497 13 A N 2.243 125.042 122.820 -0.036 0.000 2.564 13 A HA 0.414 4.736 4.320 0.004 0.000 0.291 13 A C 0.951 178.669 177.584 0.223 0.000 1.102 13 A CA -0.660 51.431 52.037 0.090 0.000 0.660 13 A CB 1.059 20.114 19.000 0.092 0.000 1.283 13 A HN 0.200 nan 8.150 nan 0.000 0.430 14 R N -0.457 120.152 120.500 0.183 0.000 2.066 14 R HA 0.223 4.565 4.340 0.004 0.000 0.232 14 R C 0.734 177.139 176.300 0.176 0.000 1.131 14 R CA 1.723 57.916 56.100 0.155 0.000 0.955 14 R CB -0.056 30.296 30.300 0.086 0.000 0.851 14 R HN 0.968 nan 8.270 nan 0.000 0.432 15 A N -0.240 122.709 122.820 0.215 0.000 2.587 15 A HA 0.574 4.896 4.320 0.004 0.000 0.293 15 A C -1.954 175.811 177.584 0.303 0.000 1.087 15 A CA -0.720 51.378 52.037 0.103 0.000 0.692 15 A CB 1.001 19.988 19.000 -0.022 0.000 1.291 15 A HN 0.381 nan 8.150 nan 0.000 0.407 16 W N -0.243 121.048 121.300 -0.014 0.000 3.059 16 W HA 0.808 5.467 4.660 -0.002 0.000 0.329 16 W C -1.954 174.557 176.519 -0.013 0.000 1.246 16 W CA -0.746 56.593 57.345 -0.010 0.000 1.190 16 W CB 0.733 30.184 29.460 -0.016 0.000 1.423 16 W HN 0.829 nan 8.180 nan 0.000 0.571 17 I N 2.017 122.705 120.570 0.198 0.000 3.004 17 I HA 0.577 4.749 4.170 0.004 0.000 0.305 17 I C -1.899 174.318 176.117 0.167 0.000 1.312 17 I CA -1.381 59.975 61.300 0.094 0.000 0.992 17 I CB 2.125 40.120 38.000 -0.008 0.000 1.282 17 I HN 0.703 nan 8.210 nan 0.000 0.449 18 L N 7.047 128.350 121.223 0.134 0.000 2.406 18 L HA 0.596 4.938 4.340 0.004 0.000 0.272 18 L C -1.473 175.417 176.870 0.034 0.000 0.980 18 L CA -0.522 54.382 54.840 0.108 0.000 0.831 18 L CB 1.704 43.870 42.059 0.178 0.000 1.253 18 L HN 0.695 nan 8.230 nan 0.000 0.406 19 M N 3.783 123.387 119.600 0.006 0.000 2.326 19 M HA 0.323 4.805 4.480 0.004 0.000 0.306 19 M C -1.201 175.080 176.300 -0.032 0.000 1.054 19 M CA -0.570 54.717 55.300 -0.023 0.000 0.922 19 M CB 2.342 34.936 32.600 -0.010 0.000 1.632 19 M HN 0.570 nan 8.290 nan 0.000 0.436 20 D N 1.788 122.152 120.400 -0.059 0.000 2.350 20 D HA 0.033 4.675 4.640 0.004 0.000 0.249 20 D C 0.307 176.619 176.300 0.019 0.000 1.119 20 D CA 0.294 54.276 54.000 -0.030 0.000 0.886 20 D CB 0.801 41.563 40.800 -0.063 0.000 1.195 20 D HN 0.543 nan 8.370 nan 0.000 0.437 21 Y N 4.036 124.307 120.300 -0.048 0.000 2.243 21 Y HA 0.013 4.536 4.550 -0.045 0.000 0.293 21 Y C 1.791 177.666 175.900 -0.042 0.000 1.124 21 Y CA 1.693 59.768 58.100 -0.041 0.000 1.159 21 Y CB -0.207 38.239 38.460 -0.024 0.000 1.008 21 Y HN 0.476 nan 8.280 nan 0.000 0.527 22 A N -0.276 122.506 122.820 -0.063 0.000 1.872 22 A HA -0.099 4.223 4.320 0.004 0.000 0.214 22 A C 2.388 179.866 177.584 -0.176 0.000 1.187 22 A CA 1.884 53.824 52.037 -0.161 0.000 0.614 22 A CB -1.231 17.771 19.000 0.004 0.000 0.826 22 A HN 0.552 nan 8.150 nan 0.000 0.442 23 S N -2.072 113.554 115.700 -0.125 0.000 2.478 23 S HA 0.344 4.817 4.470 0.004 0.000 0.222 23 S C 1.595 176.114 174.600 -0.134 0.000 1.008 23 S CA 1.253 59.372 58.200 -0.135 0.000 0.928 23 S CB -0.271 62.853 63.200 -0.128 0.000 0.781 23 S HN 1.938 nan 8.310 nan 0.000 0.518 24 G N 1.031 109.752 108.800 -0.132 0.000 2.168 24 G HA2 -0.334 3.629 3.960 0.004 0.000 0.263 24 G HA3 -0.334 3.629 3.960 0.004 0.000 0.263 24 G C 0.060 174.905 174.900 -0.092 0.000 0.977 24 G CA 0.480 45.512 45.100 -0.113 0.000 0.659 24 G HN 0.802 nan 8.290 nan 0.000 0.533 25 K N 0.823 121.163 120.400 -0.100 0.000 2.416 25 K HA 0.435 4.757 4.320 0.004 0.000 0.283 25 K C 0.570 177.109 176.600 -0.101 0.000 1.037 25 K CA -0.158 56.066 56.287 -0.104 0.000 0.995 25 K CB 0.711 33.131 32.500 -0.133 0.000 0.938 25 K HN 0.166 nan 8.250 nan 0.000 0.475 26 V N 8.076 127.941 119.914 -0.081 0.000 2.405 26 V HA 0.060 4.182 4.120 0.004 0.000 0.264 26 V C 1.146 177.200 176.094 -0.067 0.000 1.048 26 V CA -0.095 62.168 62.300 -0.061 0.000 0.966 26 V CB 0.473 32.266 31.823 -0.050 0.000 1.015 26 V HN 0.795 nan 8.190 nan 0.000 0.477 27 L N 3.973 125.159 121.223 -0.062 0.000 2.375 27 L HA 0.454 4.796 4.340 0.004 0.000 0.215 27 L C 0.919 177.898 176.870 0.183 0.000 1.108 27 L CA 0.797 55.597 54.840 -0.066 0.000 0.830 27 L CB 0.094 42.023 42.059 -0.217 0.000 0.959 27 L HN 0.765 nan 8.230 nan 0.000 0.457 28 A N 0.547 123.457 122.820 0.151 0.000 2.594 28 A HA 0.627 4.949 4.320 0.004 0.000 0.296 28 A C -1.367 176.281 177.584 0.107 0.000 1.056 28 A CA -0.527 51.606 52.037 0.159 0.000 0.693 28 A CB 1.278 20.371 19.000 0.155 0.000 1.278 28 A HN 0.144 nan 8.150 nan 0.000 0.408 29 E N 0.610 120.802 120.200 -0.013 0.000 2.388 29 E HA 0.617 4.970 4.350 0.004 0.000 0.282 29 E C -0.494 175.557 176.600 -0.915 0.000 1.026 29 E CA -0.649 55.481 56.400 -0.451 0.000 0.820 29 E CB 1.562 31.095 29.700 -0.280 0.000 1.226 29 E HN 1.629 nan 8.360 nan 0.000 0.432 30 G N 1.393 109.090 108.800 -1.839 0.000 2.731 30 G HA2 0.431 4.393 3.960 0.004 0.000 0.298 30 G HA3 0.431 4.393 3.960 0.004 0.000 0.298 30 G C -0.538 173.787 174.900 -0.958 0.000 1.424 30 G CA -0.890 43.293 45.100 -1.529 0.000 1.029 30 G HN 0.533 nan 8.290 nan 0.000 0.518 31 N N -0.553 117.843 118.700 -0.507 0.000 2.710 31 N HA -0.246 4.496 4.740 0.004 0.000 0.249 31 N C 1.490 176.845 175.510 -0.259 0.000 1.059 31 N CA 1.069 53.942 53.050 -0.296 0.000 0.720 31 N CB -0.948 37.416 38.487 -0.206 0.000 0.983 31 N HN 1.012 nan 8.380 nan 0.000 0.544 32 A N -0.698 121.951 122.820 -0.285 0.000 2.216 32 A HA -0.087 4.235 4.320 0.004 0.000 0.214 32 A C 1.319 178.822 177.584 -0.135 0.000 1.160 32 A CA 1.075 52.983 52.037 -0.214 0.000 0.725 32 A CB 0.204 19.075 19.000 -0.216 0.000 0.784 32 A HN 0.313 nan 8.150 nan 0.000 0.472 33 D N -0.854 119.467 120.400 -0.131 0.000 2.469 33 D HA 0.063 4.705 4.640 0.004 0.000 0.215 33 D C 0.054 176.289 176.300 -0.109 0.000 1.154 33 D CA -0.138 53.799 54.000 -0.106 0.000 0.832 33 D CB 0.252 40.992 40.800 -0.101 0.000 1.008 33 D HN 0.626 nan 8.370 nan 0.000 0.506 34 E N 2.018 122.153 120.200 -0.108 0.000 2.366 34 E HA 0.018 4.370 4.350 0.004 0.000 0.266 34 E C -0.223 176.322 176.600 -0.091 0.000 1.015 34 E CA -0.055 56.284 56.400 -0.101 0.000 0.906 34 E CB 0.639 30.288 29.700 -0.085 0.000 0.979 34 E HN -0.129 nan 8.360 nan 0.000 0.443 35 K N 4.845 125.165 120.400 -0.133 0.000 2.383 35 K HA 0.220 4.542 4.320 0.004 0.000 0.286 35 K C -0.378 176.194 176.600 -0.047 0.000 1.051 35 K CA 0.195 56.397 56.287 -0.141 0.000 0.974 35 K CB 0.447 32.712 32.500 -0.393 0.000 0.968 35 K HN 0.436 nan 8.250 nan 0.000 0.475 36 L N 1.126 122.371 121.223 0.037 0.000 2.341 36 L HA 0.285 4.627 4.340 0.004 0.000 0.254 36 L C -0.435 176.495 176.870 0.101 0.000 1.040 36 L CA -1.271 53.602 54.840 0.054 0.000 0.837 36 L CB 1.631 43.709 42.059 0.032 0.000 1.425 36 L HN 0.483 nan 8.230 nan 0.000 0.414 37 D N 2.131 122.577 120.400 0.078 0.000 2.401 37 D HA 0.097 4.740 4.640 0.004 0.000 0.254 37 D C -1.641 174.705 176.300 0.077 0.000 1.192 37 D CA -1.393 52.654 54.000 0.078 0.000 0.885 37 D CB 1.359 42.188 40.800 0.049 0.000 1.147 37 D HN 0.214 nan 8.370 nan 0.000 0.478 38 P HA 0.039 nan 4.420 nan 0.000 0.222 38 P C 0.577 177.944 177.300 0.111 0.000 1.157 38 P CA 1.054 64.226 63.100 0.120 0.000 0.816 38 P CB 0.202 32.009 31.700 0.180 0.000 0.813 39 A N 0.173 123.055 122.820 0.103 0.000 5.382 39 A HA -0.293 4.029 4.320 0.004 0.000 0.307 39 A C 1.922 179.569 177.584 0.105 0.000 1.937 39 A CA 1.807 53.895 52.037 0.086 0.000 0.715 39 A CB -2.439 16.592 19.000 0.051 0.000 1.293 39 A HN 0.190 nan 8.150 nan 0.000 0.374 40 S N -0.113 115.640 115.700 0.089 0.000 2.515 40 S HA 0.111 4.583 4.470 0.004 0.000 0.231 40 S C 1.652 176.315 174.600 0.104 0.000 0.987 40 S CA 1.275 59.530 58.200 0.093 0.000 0.936 40 S CB -0.690 62.560 63.200 0.083 0.000 0.766 40 S HN 0.524 nan 8.310 nan 0.000 0.528 41 L N 0.768 122.060 121.223 0.116 0.000 2.353 41 L HA -0.076 4.266 4.340 0.004 0.000 0.220 41 L C 2.331 179.280 176.870 0.132 0.000 1.133 41 L CA 0.824 55.741 54.840 0.128 0.000 0.798 41 L CB -1.358 40.780 42.059 0.132 0.000 0.922 41 L HN 0.240 nan 8.230 nan 0.000 0.445 42 T N -0.272 114.364 114.554 0.137 0.000 2.760 42 T HA -0.239 4.114 4.350 0.004 0.000 0.269 42 T C 1.911 176.564 174.700 -0.079 0.000 1.047 42 T CA 1.483 63.605 62.100 0.037 0.000 1.139 42 T CB -0.143 68.776 68.868 0.085 0.000 0.855 42 T HN 0.181 nan 8.240 nan 0.000 0.471 43 K N 0.520 120.936 120.400 0.027 0.000 2.280 43 K HA 0.140 4.463 4.320 0.004 0.000 0.202 43 K C 1.896 178.546 176.600 0.084 0.000 1.047 43 K CA 0.508 56.824 56.287 0.048 0.000 0.942 43 K CB -0.362 32.183 32.500 0.076 0.000 0.739 43 K HN 0.402 nan 8.250 nan 0.000 0.457 44 I N -0.182 120.440 120.570 0.087 0.000 2.179 44 I HA -0.305 3.867 4.170 0.004 0.000 0.242 44 I C 2.219 178.380 176.117 0.074 0.000 1.088 44 I CA 1.067 62.432 61.300 0.108 0.000 1.357 44 I CB -0.168 37.885 38.000 0.090 0.000 1.051 44 I HN 0.231 nan 8.210 nan 0.000 0.409 45 M N 0.586 120.153 119.600 -0.055 0.000 2.156 45 M HA -0.125 4.357 4.480 0.004 0.000 0.264 45 M C 2.242 178.540 176.300 -0.004 0.000 1.067 45 M CA 1.994 57.224 55.300 -0.117 0.000 1.131 45 M CB -0.762 31.534 32.600 -0.506 0.000 1.368 45 M HN 0.079 nan 8.290 nan 0.000 0.416 46 T N -0.437 114.121 114.554 0.007 0.000 2.624 46 T HA -0.209 4.143 4.350 0.004 0.000 0.268 46 T C 1.980 176.830 174.700 0.251 0.000 1.041 46 T CA 2.177 64.416 62.100 0.232 0.000 1.159 46 T CB -0.833 68.113 68.868 0.129 0.000 0.863 46 T HN 0.574 nan 8.240 nan 0.000 0.434 47 S N -0.288 115.514 115.700 0.169 0.000 2.402 47 S HA -0.096 4.377 4.470 0.004 0.000 0.229 47 S C 1.822 176.504 174.600 0.136 0.000 1.021 47 S CA 0.716 59.014 58.200 0.163 0.000 0.974 47 S CB -0.556 62.782 63.200 0.229 0.000 0.800 47 S HN 0.580 nan 8.310 nan 0.000 0.484 48 Y N 1.972 122.272 120.300 -0.001 0.000 2.128 48 Y HA -0.144 4.415 4.550 0.014 0.000 0.284 48 Y C 2.182 177.980 175.900 -0.170 0.000 1.154 48 Y CA 2.057 60.095 58.100 -0.104 0.000 1.149 48 Y CB -0.524 37.835 38.460 -0.168 0.000 0.976 48 Y HN 0.142 nan 8.280 nan 0.000 0.505 49 V N -1.124 118.799 119.914 0.016 0.000 2.358 49 V HA -0.294 3.829 4.120 0.004 0.000 0.246 49 V C 2.312 178.419 176.094 0.022 0.000 1.047 49 V CA 1.687 63.958 62.300 -0.048 0.000 1.035 49 V CB -0.892 30.819 31.823 -0.186 0.000 0.658 49 V HN 0.333 nan 8.190 nan 0.000 0.452 50 V N 1.107 121.108 119.914 0.146 0.000 2.343 50 V HA -0.181 3.941 4.120 0.004 0.000 0.247 50 V C 2.648 178.754 176.094 0.020 0.000 1.051 50 V CA 2.174 64.554 62.300 0.133 0.000 1.036 50 V CB -1.398 30.505 31.823 0.134 0.000 0.654 50 V HN 0.616 nan 8.190 nan 0.000 0.451 51 G N -1.164 107.607 108.800 -0.049 0.000 2.422 51 G HA2 -0.232 3.730 3.960 0.004 0.000 0.218 51 G HA3 -0.232 3.730 3.960 0.004 0.000 0.218 51 G C 1.511 176.311 174.900 -0.166 0.000 1.146 51 G CA 0.487 45.522 45.100 -0.108 0.000 0.769 51 G HN 0.453 nan 8.290 nan 0.000 0.547 52 Q N 0.429 120.075 119.800 -0.256 0.000 2.079 52 Q HA 0.016 4.359 4.340 0.004 0.000 0.200 52 Q C 3.047 179.007 176.000 -0.066 0.000 0.974 52 Q CA 1.289 56.963 55.803 -0.215 0.000 0.840 52 Q CB -0.658 27.914 28.738 -0.276 0.000 0.898 52 Q HN 0.435 nan 8.270 nan 0.000 0.430 53 A N 1.018 123.827 122.820 -0.019 0.000 1.917 53 A HA -0.182 4.140 4.320 0.004 0.000 0.219 53 A C 2.254 179.846 177.584 0.013 0.000 1.182 53 A CA 1.331 53.380 52.037 0.021 0.000 0.633 53 A CB -0.765 18.271 19.000 0.061 0.000 0.819 53 A HN 0.306 nan 8.150 nan 0.000 0.448 54 L N -0.962 120.264 121.223 0.005 0.000 2.056 54 L HA -0.142 4.200 4.340 0.004 0.000 0.207 54 L C 2.605 179.470 176.870 -0.010 0.000 1.078 54 L CA 1.840 56.683 54.840 0.005 0.000 0.749 54 L CB -0.336 41.724 42.059 0.001 0.000 0.901 54 L HN 0.440 nan 8.230 nan 0.000 0.433 55 K N 0.440 120.821 120.400 -0.032 0.000 2.148 55 K HA -0.124 4.198 4.320 0.004 0.000 0.204 55 K C 1.825 178.413 176.600 -0.019 0.000 1.050 55 K CA 1.180 57.446 56.287 -0.035 0.000 0.942 55 K CB -0.003 32.458 32.500 -0.064 0.000 0.724 55 K HN 0.277 nan 8.250 nan 0.000 0.446 56 A N 0.823 123.636 122.820 -0.013 0.000 2.238 56 A HA -0.026 4.296 4.320 0.004 0.000 0.208 56 A C 0.240 177.826 177.584 0.003 0.000 1.177 56 A CA 0.749 52.786 52.037 -0.000 0.000 0.804 56 A CB -0.084 18.920 19.000 0.008 0.000 0.823 56 A HN 0.578 nan 8.150 nan 0.000 0.482 57 D N -1.158 119.244 120.400 0.005 0.000 2.708 57 D HA -0.138 4.504 4.640 0.004 0.000 0.236 57 D C 0.848 177.155 176.300 0.011 0.000 1.146 57 D CA 1.056 55.062 54.000 0.011 0.000 0.662 57 D CB -0.676 40.130 40.800 0.009 0.000 1.059 57 D HN 0.413 nan 8.370 nan 0.000 0.428 58 K N -0.350 120.056 120.400 0.009 0.000 2.314 58 K HA 0.175 4.497 4.320 0.004 0.000 0.198 58 K C 1.456 178.057 176.600 0.001 0.000 1.045 58 K CA 0.566 56.852 56.287 -0.002 0.000 0.988 58 K CB 0.527 33.020 32.500 -0.011 0.000 0.783 58 K HN 0.665 nan 8.250 nan 0.000 0.484 59 I N -2.255 118.338 120.570 0.038 0.000 3.074 59 I HA 0.515 4.687 4.170 0.004 0.000 0.310 59 I C -1.353 174.820 176.117 0.093 0.000 1.153 59 I CA -1.265 60.096 61.300 0.103 0.000 0.993 59 I CB 2.281 40.390 38.000 0.182 0.000 1.237 59 I HN -0.343 nan 8.210 nan 0.000 0.443 60 K N 2.113 122.581 120.400 0.114 0.000 2.328 60 K HA 0.550 4.872 4.320 0.004 0.000 0.246 60 K C 0.289 176.922 176.600 0.054 0.000 0.955 60 K CA -0.678 55.649 56.287 0.066 0.000 0.817 60 K CB 2.357 34.889 32.500 0.054 0.000 1.208 60 K HN 0.631 nan 8.250 nan 0.000 0.432 61 L N 0.538 121.778 121.223 0.028 0.000 2.129 61 L HA -0.223 4.119 4.340 0.004 0.000 0.212 61 L C 1.799 178.673 176.870 0.007 0.000 1.087 61 L CA 1.839 56.685 54.840 0.011 0.000 0.757 61 L CB -0.664 41.396 42.059 0.002 0.000 0.896 61 L HN 0.860 nan 8.230 nan 0.000 0.434 62 T N -4.820 109.742 114.554 0.013 0.000 3.113 62 T HA 0.008 4.360 4.350 0.004 0.000 0.256 62 T C 0.579 175.279 174.700 -0.001 0.000 1.131 62 T CA -0.283 61.822 62.100 0.008 0.000 1.074 62 T CB -0.410 68.466 68.868 0.013 0.000 0.944 62 T HN 0.060 nan 8.240 nan 0.000 0.516 63 D N 2.119 122.521 120.400 0.004 0.000 2.472 63 D HA 0.176 4.819 4.640 0.004 0.000 0.237 63 D C 0.108 176.339 176.300 -0.115 0.000 1.141 63 D CA 0.326 54.315 54.000 -0.017 0.000 0.875 63 D CB 0.392 41.225 40.800 0.056 0.000 1.192 63 D HN 0.136 nan 8.370 nan 0.000 0.450 64 M N 1.958 121.483 119.600 -0.124 0.000 2.180 64 M HA 0.244 4.727 4.480 0.004 0.000 0.350 64 M C -0.339 175.791 176.300 -0.282 0.000 1.125 64 M CA -0.954 54.255 55.300 -0.151 0.000 1.031 64 M CB 1.094 33.652 32.600 -0.071 0.000 1.623 64 M HN 0.155 nan 8.290 nan 0.000 0.451 65 V N 3.634 123.343 119.914 -0.341 0.000 2.513 65 V HA 0.642 4.765 4.120 0.004 0.000 0.299 65 V C -0.171 175.821 176.094 -0.171 0.000 1.035 65 V CA -0.228 61.828 62.300 -0.408 0.000 0.889 65 V CB 1.892 33.315 31.823 -0.667 0.000 0.988 65 V HN 0.877 nan 8.190 nan 0.000 0.440 66 T N 5.971 120.468 114.554 -0.094 0.000 2.817 66 T HA 0.458 4.810 4.350 0.004 0.000 0.293 66 T C -0.023 174.655 174.700 -0.037 0.000 0.964 66 T CA -0.162 61.910 62.100 -0.047 0.000 1.085 66 T CB 1.124 69.981 68.868 -0.018 0.000 0.921 66 T HN 0.705 nan 8.240 nan 0.000 0.502 67 V N 3.277 123.163 119.914 -0.047 0.000 2.614 67 V HA 0.529 4.651 4.120 0.004 0.000 0.291 67 V C 1.046 177.113 176.094 -0.044 0.000 1.049 67 V CA -0.409 61.865 62.300 -0.044 0.000 1.038 67 V CB 1.132 32.920 31.823 -0.059 0.000 0.980 67 V HN 1.027 nan 8.190 nan 0.000 0.481 68 G N 2.607 111.400 108.800 -0.011 0.000 2.461 68 G HA2 0.374 4.336 3.960 0.004 0.000 0.329 68 G HA3 0.374 4.336 3.960 0.004 0.000 0.329 68 G C 0.570 175.492 174.900 0.037 0.000 1.170 68 G CA -0.664 44.441 45.100 0.007 0.000 0.935 68 G HN 0.660 nan 8.290 nan 0.000 0.492 69 K N -0.265 120.177 120.400 0.070 0.000 2.293 69 K HA -0.174 4.148 4.320 0.004 0.000 0.204 69 K C 1.634 178.357 176.600 0.205 0.000 1.045 69 K CA 1.408 57.810 56.287 0.191 0.000 0.933 69 K CB -0.004 32.607 32.500 0.185 0.000 0.736 69 K HN 0.478 nan 8.250 nan 0.000 0.463 70 D N 0.781 121.255 120.400 0.125 0.000 2.154 70 D HA -0.176 4.466 4.640 0.004 0.000 0.190 70 D C 0.972 177.349 176.300 0.129 0.000 1.003 70 D CA 1.676 55.740 54.000 0.106 0.000 0.849 70 D CB -0.015 40.826 40.800 0.067 0.000 0.942 70 D HN 0.276 nan 8.370 nan 0.000 0.446 71 A N -1.083 121.814 122.820 0.129 0.000 2.833 71 A HA 0.180 4.502 4.320 0.004 0.000 0.293 71 A C -0.641 177.066 177.584 0.204 0.000 1.338 71 A CA -0.456 51.649 52.037 0.113 0.000 0.959 71 A CB -0.425 18.604 19.000 0.049 0.000 1.094 71 A HN 0.226 nan 8.150 nan 0.000 0.569 72 W N 0.035 121.343 121.300 0.013 0.000 2.411 72 W HA 0.551 5.212 4.660 0.002 0.000 0.317 72 W C 0.652 177.181 176.519 0.017 0.000 1.030 72 W CA -1.352 56.009 57.345 0.026 0.000 1.239 72 W CB 1.265 30.747 29.460 0.036 0.000 1.304 72 W HN 0.287 nan 8.180 nan 0.000 0.437 73 A N 3.617 126.575 122.820 0.229 0.000 2.255 73 A HA -0.140 4.182 4.320 0.004 0.000 0.218 73 A C 1.277 178.775 177.584 -0.142 0.000 1.175 73 A CA 2.500 54.543 52.037 0.010 0.000 0.682 73 A CB -0.211 18.811 19.000 0.037 0.000 0.784 73 A HN 0.576 nan 8.150 nan 0.000 0.482 74 T N -1.682 112.637 114.554 -0.393 0.000 3.518 74 T HA 0.281 4.634 4.350 0.004 0.000 0.211 74 T C 1.840 176.305 174.700 -0.392 0.000 0.940 74 T CA 0.351 62.127 62.100 -0.540 0.000 1.307 74 T CB -0.848 67.392 68.868 -1.047 0.000 1.392 74 T HN 0.386 nan 8.240 nan 0.000 0.382 75 G N 2.266 110.774 108.800 -0.487 0.000 2.894 75 G HA2 -0.047 3.916 3.960 0.004 0.000 0.203 75 G HA3 -0.047 3.916 3.960 0.004 0.000 0.203 75 G C 0.362 175.278 174.900 0.026 0.000 1.173 75 G CA 0.099 45.129 45.100 -0.116 0.000 0.854 75 G HN 0.329 nan 8.290 nan 0.000 0.510 76 N N -0.360 118.339 118.700 -0.001 0.000 2.576 76 N HA 0.306 5.048 4.740 0.004 0.000 0.269 76 N C -1.999 173.495 175.510 -0.026 0.000 1.058 76 N CA -1.974 51.087 53.050 0.018 0.000 0.860 76 N CB 2.387 40.911 38.487 0.062 0.000 1.249 76 N HN -0.219 nan 8.380 nan 0.000 0.525 77 P HA -0.081 nan 4.420 nan 0.000 0.215 77 P C 0.918 178.194 177.300 -0.040 0.000 1.157 77 P CA 1.302 64.377 63.100 -0.041 0.000 0.868 77 P CB 0.252 31.937 31.700 -0.025 0.000 0.788 78 A N -0.887 121.917 122.820 -0.027 0.000 2.131 78 A HA -0.138 4.184 4.320 0.004 0.000 0.220 78 A C 2.071 179.599 177.584 -0.094 0.000 1.158 78 A CA 1.134 53.145 52.037 -0.043 0.000 0.665 78 A CB -1.582 17.410 19.000 -0.012 0.000 0.795 78 A HN 0.165 nan 8.150 nan 0.000 0.460 79 L N -1.172 119.997 121.223 -0.091 0.000 2.395 79 L HA 0.015 4.358 4.340 0.004 0.000 0.218 79 L C 1.172 177.982 176.870 -0.099 0.000 1.130 79 L CA 0.045 54.814 54.840 -0.118 0.000 0.826 79 L CB -0.194 41.816 42.059 -0.082 0.000 0.941 79 L HN 0.283 nan 8.230 nan 0.000 0.451 80 R N -0.106 120.349 120.500 -0.075 0.000 2.489 80 R HA 0.203 4.545 4.340 0.004 0.000 0.287 80 R C 1.115 177.386 176.300 -0.047 0.000 1.053 80 R CA 0.870 56.937 56.100 -0.055 0.000 1.036 80 R CB 0.428 30.700 30.300 -0.047 0.000 0.966 80 R HN 0.272 nan 8.270 nan 0.000 0.432 81 G N 1.389 110.170 108.800 -0.031 0.000 2.217 81 G HA2 -0.314 3.648 3.960 0.004 0.000 0.246 81 G HA3 -0.314 3.648 3.960 0.004 0.000 0.246 81 G C 0.058 174.938 174.900 -0.033 0.000 0.990 81 G CA 0.333 45.420 45.100 -0.021 0.000 0.627 81 G HN 0.713 nan 8.290 nan 0.000 0.522 82 S N -0.313 115.347 115.700 -0.066 0.000 2.638 82 S HA 0.753 5.226 4.470 0.004 0.000 0.298 82 S C 0.348 174.885 174.600 -0.105 0.000 1.111 82 S CA 0.760 58.910 58.200 -0.084 0.000 1.027 82 S CB 1.934 65.058 63.200 -0.126 0.000 1.064 82 S HN 1.693 nan 8.310 nan 0.000 0.525 83 S N 1.075 116.724 115.700 -0.085 0.000 2.564 83 S HA 0.559 5.031 4.470 0.004 0.000 0.278 83 S C -0.540 173.968 174.600 -0.154 0.000 1.333 83 S CA -0.344 57.800 58.200 -0.093 0.000 1.048 83 S CB 0.052 63.235 63.200 -0.029 0.000 0.900 83 S HN 1.124 nan 8.310 nan 0.000 0.505 84 V N 5.735 125.511 119.914 -0.230 0.000 3.023 84 V HA 0.264 4.386 4.120 0.004 0.000 0.294 84 V C 0.257 176.137 176.094 -0.357 0.000 1.324 84 V CA -0.619 61.471 62.300 -0.350 0.000 0.979 84 V CB 2.249 33.735 31.823 -0.562 0.000 1.093 84 V HN 1.100 nan 8.190 nan 0.000 0.434 85 M N 4.014 123.493 119.600 -0.201 0.000 2.506 85 M HA 0.268 4.751 4.480 0.004 0.000 0.260 85 M C 0.071 176.481 176.300 0.182 0.000 1.104 85 M CA 0.943 56.229 55.300 -0.024 0.000 1.112 85 M CB -0.001 32.531 32.600 -0.114 0.000 1.401 85 M HN 0.698 nan 8.290 nan 0.000 0.473 86 F N 0.674 120.700 119.950 0.128 0.000 2.685 86 F HA -0.191 4.339 4.527 0.006 0.000 0.336 86 F C -0.739 175.171 175.800 0.184 0.000 1.061 86 F CA -0.573 57.526 58.000 0.165 0.000 1.118 86 F CB -1.527 37.564 39.000 0.152 0.000 1.436 86 F HN -0.038 nan 8.300 nan 0.000 0.816 87 L N 1.920 123.292 121.223 0.248 0.000 2.375 87 L HA 0.504 4.846 4.340 0.004 0.000 0.271 87 L C 0.421 177.337 176.870 0.076 0.000 1.107 87 L CA -0.718 54.220 54.840 0.163 0.000 0.806 87 L CB 1.229 43.333 42.059 0.074 0.000 1.146 87 L HN 0.300 nan 8.230 nan 0.000 0.447 88 K N 1.383 121.721 120.400 -0.103 0.000 2.328 88 K HA 0.679 5.001 4.320 0.004 0.000 0.246 88 K C -2.787 173.536 176.600 -0.461 0.000 0.955 88 K CA -2.042 53.936 56.287 -0.516 0.000 0.817 88 K CB 1.230 33.436 32.500 -0.490 0.000 1.208 88 K HN 0.167 nan 8.250 nan 0.000 0.432 89 P HA 0.022 nan 4.420 nan 0.000 0.267 89 P C 0.563 177.707 177.300 -0.260 0.000 1.209 89 P CA 0.947 63.823 63.100 -0.374 0.000 0.763 89 P CB 0.684 32.142 31.700 -0.403 0.000 0.816 90 G N 2.537 111.247 108.800 -0.151 0.000 2.279 90 G HA2 -0.197 3.765 3.960 0.004 0.000 0.223 90 G HA3 -0.197 3.765 3.960 0.004 0.000 0.223 90 G C 0.028 174.878 174.900 -0.083 0.000 1.015 90 G CA -0.391 44.645 45.100 -0.105 0.000 0.621 90 G HN 0.485 nan 8.290 nan 0.000 0.506 91 D N 1.914 122.259 120.400 -0.091 0.000 2.548 91 D HA 0.312 4.954 4.640 0.004 0.000 0.231 91 D C 0.664 176.947 176.300 -0.029 0.000 1.142 91 D CA 0.783 54.757 54.000 -0.044 0.000 0.866 91 D CB 0.463 41.256 40.800 -0.011 0.000 1.190 91 D HN 0.346 nan 8.370 nan 0.000 0.469 92 Q N 1.349 121.141 119.800 -0.014 0.000 2.372 92 Q HA 0.407 4.750 4.340 0.004 0.000 0.259 92 Q C -0.734 175.276 176.000 0.016 0.000 0.993 92 Q CA -0.624 55.168 55.803 -0.017 0.000 0.854 92 Q CB 1.782 30.507 28.738 -0.022 0.000 1.231 92 Q HN 0.154 nan 8.270 nan 0.000 0.462 93 V N 1.000 120.916 119.914 0.003 0.000 2.680 93 V HA 0.307 4.430 4.120 0.004 0.000 0.309 93 V C 0.439 176.520 176.094 -0.020 0.000 1.052 93 V CA -0.880 61.451 62.300 0.052 0.000 0.908 93 V CB 2.038 33.912 31.823 0.084 0.000 1.001 93 V HN 0.715 nan 8.190 nan 0.000 0.431 94 S N 1.639 117.356 115.700 0.028 0.000 2.558 94 S HA 0.070 4.542 4.470 0.004 0.000 0.293 94 S C 1.285 175.847 174.600 -0.064 0.000 1.292 94 S CA -0.268 57.927 58.200 -0.009 0.000 1.063 94 S CB 0.917 64.147 63.200 0.050 0.000 0.831 94 S HN 0.537 nan 8.310 nan 0.000 0.499 95 V N 5.538 125.394 119.914 -0.097 0.000 2.282 95 V HA -0.276 3.846 4.120 0.004 0.000 0.249 95 V C 2.572 178.630 176.094 -0.060 0.000 1.057 95 V CA 2.380 64.632 62.300 -0.081 0.000 1.032 95 V CB -1.389 30.416 31.823 -0.030 0.000 0.645 95 V HN 1.008 nan 8.190 nan 0.000 0.447 96 A N -0.233 122.564 122.820 -0.038 0.000 1.917 96 A HA -0.316 4.007 4.320 0.004 0.000 0.219 96 A C 2.026 179.565 177.584 -0.076 0.000 1.182 96 A CA 2.396 54.406 52.037 -0.045 0.000 0.633 96 A CB -0.670 18.324 19.000 -0.011 0.000 0.819 96 A HN 0.566 nan 8.150 nan 0.000 0.448 97 D N -0.234 120.155 120.400 -0.018 0.000 2.103 97 D HA -0.050 4.593 4.640 0.004 0.000 0.199 97 D C 2.037 178.239 176.300 -0.164 0.000 0.978 97 D CA 1.048 55.059 54.000 0.018 0.000 0.829 97 D CB -0.371 40.544 40.800 0.191 0.000 0.981 97 D HN 0.451 nan 8.370 nan 0.000 0.464 98 L N 0.731 121.855 121.223 -0.166 0.000 2.042 98 L HA -0.218 4.124 4.340 0.004 0.000 0.210 98 L C 2.225 178.978 176.870 -0.196 0.000 1.076 98 L CA 1.056 55.782 54.840 -0.191 0.000 0.749 98 L CB -0.599 41.373 42.059 -0.144 0.000 0.893 98 L HN 0.017 nan 8.230 nan 0.000 0.432 99 N N 0.493 119.088 118.700 -0.174 0.000 2.069 99 N HA -0.198 4.544 4.740 0.004 0.000 0.191 99 N C 1.760 177.101 175.510 -0.283 0.000 1.031 99 N CA 1.540 54.487 53.050 -0.172 0.000 0.852 99 N CB 0.005 38.417 38.487 -0.125 0.000 1.018 99 N HN 0.208 nan 8.380 nan 0.000 0.423 100 K N -0.806 119.337 120.400 -0.429 0.000 2.097 100 K HA -0.002 4.320 4.320 0.004 0.000 0.206 100 K C 2.029 178.185 176.600 -0.740 0.000 1.049 100 K CA 1.126 56.964 56.287 -0.748 0.000 0.933 100 K CB -0.404 31.304 32.500 -1.320 0.000 0.717 100 K HN 0.284 nan 8.250 nan 0.000 0.442 101 G N 0.939 109.433 108.800 -0.511 0.000 2.421 101 G HA2 -0.228 3.735 3.960 0.004 0.000 0.216 101 G HA3 -0.228 3.735 3.960 0.004 0.000 0.216 101 G C 1.566 176.373 174.900 -0.154 0.000 1.171 101 G CA 0.822 45.801 45.100 -0.202 0.000 0.775 101 G HN 0.089 nan 8.290 nan 0.000 0.543 102 V N 1.043 120.855 119.914 -0.169 0.000 2.255 102 V HA -0.181 3.941 4.120 0.004 0.000 0.247 102 V C 2.759 178.777 176.094 -0.127 0.000 1.051 102 V CA 1.813 64.045 62.300 -0.113 0.000 1.018 102 V CB -0.391 31.376 31.823 -0.093 0.000 0.641 102 V HN 0.392 nan 8.190 nan 0.000 0.445 103 I N -0.880 119.552 120.570 -0.231 0.000 2.235 103 I HA -0.137 4.036 4.170 0.004 0.000 0.241 103 I C 2.196 178.160 176.117 -0.256 0.000 1.085 103 I CA 1.610 62.705 61.300 -0.343 0.000 1.378 103 I CB -0.177 37.468 38.000 -0.591 0.000 1.076 103 I HN 0.190 nan 8.210 nan 0.000 0.415 104 I N -0.066 120.360 120.570 -0.240 0.000 2.339 104 I HA -0.210 3.962 4.170 0.004 0.000 0.245 104 I C 2.498 178.628 176.117 0.022 0.000 1.096 104 I CA 1.131 62.367 61.300 -0.107 0.000 1.408 104 I CB -0.149 37.787 38.000 -0.106 0.000 1.092 104 I HN 0.250 nan 8.210 nan 0.000 0.423 105 Q N 0.547 120.369 119.800 0.036 0.000 2.402 105 Q HA 0.016 4.358 4.340 0.004 0.000 0.206 105 Q C 0.400 176.428 176.000 0.047 0.000 0.919 105 Q CA 0.290 56.150 55.803 0.094 0.000 0.923 105 Q CB 0.594 29.426 28.738 0.156 0.000 1.048 105 Q HN 0.317 nan 8.270 nan 0.000 0.515 106 S N 0.319 116.026 115.700 0.010 0.000 3.559 106 S HA -0.173 4.299 4.470 0.004 0.000 0.369 106 S C 0.183 174.778 174.600 -0.008 0.000 0.987 106 S CA 0.290 58.496 58.200 0.010 0.000 1.187 106 S CB -1.685 61.540 63.200 0.042 0.000 0.914 106 S HN 0.676 nan 8.310 nan 0.000 0.480 107 G N 1.099 109.881 108.800 -0.030 0.000 2.334 107 G HA2 0.244 4.206 3.960 0.004 0.000 0.261 107 G HA3 0.244 4.206 3.960 0.004 0.000 0.261 107 G C 0.793 175.661 174.900 -0.053 0.000 1.257 107 G CA -0.477 44.588 45.100 -0.059 0.000 0.935 107 G HN 0.478 nan 8.290 nan 0.000 0.480 108 N N 2.007 120.667 118.700 -0.066 0.000 2.300 108 N HA -0.106 4.636 4.740 0.004 0.000 0.179 108 N C 1.785 177.287 175.510 -0.014 0.000 1.016 108 N CA 1.313 54.336 53.050 -0.044 0.000 0.876 108 N CB 0.148 38.532 38.487 -0.171 0.000 0.979 108 N HN 0.733 nan 8.380 nan 0.000 0.432 109 D N 1.144 121.513 120.400 -0.052 0.000 2.117 109 D HA -0.055 4.587 4.640 0.004 0.000 0.198 109 D C 1.765 178.043 176.300 -0.037 0.000 0.982 109 D CA 1.041 55.028 54.000 -0.022 0.000 0.828 109 D CB -0.688 40.101 40.800 -0.018 0.000 0.967 109 D HN 0.101 nan 8.370 nan 0.000 0.464 110 A N 0.556 123.333 122.820 -0.072 0.000 1.917 110 A HA -0.214 4.109 4.320 0.004 0.000 0.219 110 A C 2.555 180.081 177.584 -0.097 0.000 1.182 110 A CA 1.750 53.727 52.037 -0.100 0.000 0.633 110 A CB -1.240 17.684 19.000 -0.127 0.000 0.819 110 A HN 0.465 nan 8.150 nan 0.000 0.448 111 C N -0.999 118.257 119.300 -0.072 0.000 2.413 111 C HA -0.096 4.366 4.460 0.004 0.000 0.276 111 C C 2.578 177.465 174.990 -0.172 0.000 1.236 111 C CA 1.071 60.023 59.018 -0.110 0.000 1.735 111 C CB -1.330 26.398 27.740 -0.020 0.000 2.031 111 C HN 0.644 nan 8.230 nan 0.000 0.474 112 I N 1.090 121.619 120.570 -0.068 0.000 2.202 112 I HA -0.163 4.009 4.170 0.004 0.000 0.242 112 I C 2.743 178.808 176.117 -0.086 0.000 1.091 112 I CA 1.482 62.741 61.300 -0.069 0.000 1.368 112 I CB -0.529 37.490 38.000 0.032 0.000 1.058 112 I HN 0.262 nan 8.210 nan 0.000 0.410 113 A N 0.677 123.462 122.820 -0.060 0.000 1.908 113 A HA -0.198 4.124 4.320 0.004 0.000 0.218 113 A C 2.325 179.882 177.584 -0.045 0.000 1.181 113 A CA 1.561 53.572 52.037 -0.044 0.000 0.627 113 A CB -0.882 18.087 19.000 -0.051 0.000 0.818 113 A HN 0.394 nan 8.150 nan 0.000 0.445 114 L N -1.139 120.026 121.223 -0.097 0.000 2.093 114 L HA -0.148 4.194 4.340 0.004 0.000 0.208 114 L C 3.079 179.870 176.870 -0.132 0.000 1.085 114 L CA 0.931 55.728 54.840 -0.070 0.000 0.755 114 L CB -0.407 41.585 42.059 -0.110 0.000 0.904 114 L HN 0.465 nan 8.230 nan 0.000 0.435 115 A N -0.325 122.254 122.820 -0.402 0.000 1.898 115 A HA -0.231 4.091 4.320 0.004 0.000 0.216 115 A C 1.857 179.373 177.584 -0.114 0.000 1.181 115 A CA 1.862 53.520 52.037 -0.632 0.000 0.620 115 A CB -0.520 17.918 19.000 -0.937 0.000 0.819 115 A HN 0.327 nan 8.150 nan 0.000 0.442 116 D N -1.667 118.699 120.400 -0.057 0.000 2.123 116 D HA -0.177 4.466 4.640 0.004 0.000 0.196 116 D C 1.649 178.004 176.300 0.092 0.000 0.992 116 D CA 1.586 55.606 54.000 0.034 0.000 0.833 116 D CB -0.373 40.451 40.800 0.040 0.000 0.954 116 D HN 0.586 nan 8.370 nan 0.000 0.455 117 Y N 0.781 121.068 120.300 -0.022 0.000 2.220 117 Y HA -0.112 4.439 4.550 0.002 0.000 0.291 117 Y C 2.161 178.086 175.900 0.040 0.000 1.129 117 Y CA 0.842 58.945 58.100 0.004 0.000 1.161 117 Y CB -0.249 38.206 38.460 -0.009 0.000 0.997 117 Y HN -0.195 nan 8.280 nan 0.000 0.522 118 V N -0.436 119.510 119.914 0.053 0.000 2.379 118 V HA -0.181 3.942 4.120 0.004 0.000 0.245 118 V C 2.117 178.240 176.094 0.048 0.000 1.044 118 V CA 1.969 64.300 62.300 0.051 0.000 1.036 118 V CB -0.891 31.103 31.823 0.284 0.000 0.664 118 V HN 0.494 nan 8.190 nan 0.000 0.453 119 A N -2.338 120.560 122.820 0.129 0.000 2.456 119 A HA 0.539 4.862 4.320 0.004 0.000 0.237 119 A C 1.755 179.378 177.584 0.066 0.000 1.217 119 A CA 1.129 53.240 52.037 0.123 0.000 0.962 119 A CB 0.759 19.907 19.000 0.247 0.000 1.079 119 A HN 0.971 nan 8.150 nan 0.000 0.536 120 G N -0.445 108.383 108.800 0.045 0.000 2.317 120 G HA2 -0.133 3.829 3.960 0.004 0.000 0.227 120 G HA3 -0.133 3.829 3.960 0.004 0.000 0.227 120 G C 0.426 175.353 174.900 0.044 0.000 1.042 120 G CA 0.628 45.746 45.100 0.031 0.000 0.623 120 G HN 2.099 nan 8.290 nan 0.000 0.509 121 S N -1.323 114.414 115.700 0.062 0.000 2.565 121 S HA 0.633 5.106 4.470 0.004 0.000 0.269 121 S C 0.376 175.022 174.600 0.077 0.000 1.153 121 S CA 0.440 58.673 58.200 0.056 0.000 0.835 121 S CB 1.570 64.798 63.200 0.047 0.000 1.122 121 S HN 0.227 nan 8.310 nan 0.000 0.462 122 Q N 0.755 120.584 119.800 0.049 0.000 2.096 122 Q HA -0.156 4.186 4.340 0.004 0.000 0.204 122 Q C 1.949 178.005 176.000 0.094 0.000 0.982 122 Q CA 2.164 57.997 55.803 0.050 0.000 0.850 122 Q CB -0.199 28.541 28.738 0.003 0.000 0.901 122 Q HN 0.860 nan 8.270 nan 0.000 0.422 123 E N 0.113 120.353 120.200 0.065 0.000 2.077 123 E HA -0.154 4.199 4.350 0.004 0.000 0.193 123 E C 2.004 178.644 176.600 0.066 0.000 0.989 123 E CA 1.435 57.869 56.400 0.057 0.000 0.800 123 E CB -0.340 29.382 29.700 0.037 0.000 0.746 123 E HN 0.127 nan 8.360 nan 0.000 0.452 124 S N 0.901 116.645 115.700 0.073 0.000 2.368 124 S HA -0.103 4.369 4.470 0.004 0.000 0.225 124 S C 1.600 176.251 174.600 0.086 0.000 1.030 124 S CA 1.116 59.353 58.200 0.063 0.000 0.999 124 S CB -0.516 62.718 63.200 0.057 0.000 0.844 124 S HN 0.281 nan 8.310 nan 0.000 0.459 125 F N 2.074 122.024 119.950 0.000 0.000 2.102 125 F HA -0.086 4.442 4.527 0.001 0.000 0.298 125 F C 1.873 177.678 175.800 0.009 0.000 1.105 125 F CA 1.190 59.194 58.000 0.007 0.000 1.239 125 F CB -0.360 38.637 39.000 -0.004 0.000 0.991 125 F HN 0.083 nan 8.300 nan 0.000 0.474 126 I N 0.106 120.787 120.570 0.185 0.000 2.335 126 I HA -0.274 3.899 4.170 0.004 0.000 0.251 126 I C 2.717 178.850 176.117 0.026 0.000 1.129 126 I CA 1.442 62.801 61.300 0.098 0.000 1.402 126 I CB -1.224 36.831 38.000 0.091 0.000 1.069 126 I HN 0.289 nan 8.210 nan 0.000 0.424 127 G N 0.871 109.674 108.800 0.004 0.000 2.418 127 G HA2 -0.195 3.767 3.960 0.004 0.000 0.217 127 G HA3 -0.195 3.767 3.960 0.004 0.000 0.217 127 G C 1.691 176.544 174.900 -0.078 0.000 1.158 127 G CA 0.573 45.657 45.100 -0.028 0.000 0.771 127 G HN 0.292 nan 8.290 nan 0.000 0.545 128 L N -0.252 120.887 121.223 -0.140 0.000 2.046 128 L HA -0.070 4.272 4.340 0.004 0.000 0.208 128 L C 3.106 179.915 176.870 -0.103 0.000 1.077 128 L CA 1.097 55.818 54.840 -0.199 0.000 0.747 128 L CB -0.345 41.542 42.059 -0.287 0.000 0.896 128 L HN 0.235 nan 8.230 nan 0.000 0.432 129 M N -0.585 118.942 119.600 -0.121 0.000 2.080 129 M HA -0.209 4.273 4.480 0.004 0.000 0.260 129 M C 1.975 178.385 176.300 0.184 0.000 1.068 129 M CA 1.690 56.997 55.300 0.012 0.000 1.109 129 M CB -0.500 32.060 32.600 -0.067 0.000 1.342 129 M HN 0.268 nan 8.290 nan 0.000 0.405 130 N N 0.271 119.057 118.700 0.144 0.000 2.270 130 N HA -0.045 4.697 4.740 0.004 0.000 0.181 130 N C 1.788 177.316 175.510 0.030 0.000 1.016 130 N CA 1.350 54.470 53.050 0.115 0.000 0.870 130 N CB -0.444 38.077 38.487 0.056 0.000 0.979 130 N HN 0.439 nan 8.380 nan 0.000 0.431 131 G N 0.634 109.410 108.800 -0.040 0.000 2.480 131 G HA2 -0.271 3.691 3.960 0.004 0.000 0.216 131 G HA3 -0.271 3.691 3.960 0.004 0.000 0.216 131 G C 1.226 176.049 174.900 -0.128 0.000 1.200 131 G CA 0.677 45.698 45.100 -0.133 0.000 0.782 131 G HN 0.256 nan 8.290 nan 0.000 0.554 132 Y N 1.471 121.772 120.300 0.002 0.000 2.207 132 Y HA -0.024 4.538 4.550 0.020 0.000 0.287 132 Y C 3.181 179.052 175.900 -0.048 0.000 1.156 132 Y CA 0.728 58.822 58.100 -0.010 0.000 1.182 132 Y CB -0.700 37.757 38.460 -0.005 0.000 0.979 132 Y HN 0.276 nan 8.280 nan 0.000 0.521 133 A N -0.063 122.842 122.820 0.142 0.000 1.908 133 A HA -0.262 4.060 4.320 0.004 0.000 0.218 133 A C 2.175 179.776 177.584 0.027 0.000 1.181 133 A CA 2.177 54.267 52.037 0.089 0.000 0.627 133 A CB -0.551 18.517 19.000 0.113 0.000 0.818 133 A HN 0.330 nan 8.150 nan 0.000 0.445 134 K N -0.331 120.078 120.400 0.015 0.000 2.025 134 K HA -0.047 4.275 4.320 0.004 0.000 0.207 134 K C 2.062 178.663 176.600 0.001 0.000 1.049 134 K CA 1.613 57.897 56.287 -0.004 0.000 0.933 134 K CB -0.211 32.279 32.500 -0.017 0.000 0.714 134 K HN 0.449 nan 8.250 nan 0.000 0.438 135 K N 0.327 120.733 120.400 0.010 0.000 2.089 135 K HA -0.140 4.182 4.320 0.004 0.000 0.210 135 K C 1.560 178.181 176.600 0.034 0.000 1.048 135 K CA 1.460 57.767 56.287 0.032 0.000 0.926 135 K CB -0.080 32.468 32.500 0.080 0.000 0.714 135 K HN 0.069 nan 8.250 nan 0.000 0.448 136 L N -1.344 119.894 121.223 0.025 0.000 2.509 136 L HA 0.132 4.474 4.340 0.004 0.000 0.222 136 L C 0.947 177.805 176.870 -0.021 0.000 1.123 136 L CA 0.376 55.212 54.840 -0.008 0.000 0.856 136 L CB 0.374 42.395 42.059 -0.062 0.000 0.985 136 L HN 0.516 nan 8.230 nan 0.000 0.456 137 G N 0.761 109.553 108.800 -0.014 0.000 2.142 137 G HA2 -0.236 3.726 3.960 0.004 0.000 0.225 137 G HA3 -0.236 3.726 3.960 0.004 0.000 0.225 137 G C 0.156 175.042 174.900 -0.024 0.000 1.015 137 G CA -0.457 44.631 45.100 -0.020 0.000 0.716 137 G HN 0.204 nan 8.290 nan 0.000 0.508 138 L N 2.193 123.403 121.223 -0.021 0.000 2.391 138 L HA 0.197 4.539 4.340 0.004 0.000 0.249 138 L C 2.198 179.052 176.870 -0.026 0.000 1.308 138 L CA 0.347 55.171 54.840 -0.026 0.000 1.209 138 L CB -0.454 41.591 42.059 -0.024 0.000 1.401 138 L HN 0.436 nan 8.230 nan 0.000 0.416 139 T N -3.236 111.304 114.554 -0.023 0.000 2.962 139 T HA -0.100 4.252 4.350 0.004 0.000 0.270 139 T C 1.163 175.861 174.700 -0.005 0.000 1.088 139 T CA 0.817 62.906 62.100 -0.018 0.000 1.127 139 T CB -0.060 68.793 68.868 -0.025 0.000 0.883 139 T HN 0.412 nan 8.240 nan 0.000 0.493 140 N N 1.250 119.948 118.700 -0.004 0.000 2.401 140 N HA 0.195 4.937 4.740 0.004 0.000 0.264 140 N C -0.865 174.725 175.510 0.134 0.000 1.238 140 N CA -0.007 53.057 53.050 0.024 0.000 0.889 140 N CB 1.213 39.671 38.487 -0.047 0.000 1.196 140 N HN 0.351 nan 8.380 nan 0.000 0.511 141 T N -0.021 114.561 114.554 0.047 0.000 2.812 141 T HA 0.342 4.694 4.350 0.004 0.000 0.282 141 T C -0.333 174.173 174.700 -0.325 0.000 0.990 141 T CA -0.315 61.696 62.100 -0.149 0.000 0.960 141 T CB 2.617 71.303 68.868 -0.304 0.000 0.948 141 T HN -0.114 nan 8.240 nan 0.000 0.438 142 T N 3.029 117.193 114.554 -0.650 0.000 2.921 142 T HA 0.679 5.032 4.350 0.004 0.000 0.297 142 T C -1.386 172.867 174.700 -0.745 0.000 1.013 142 T CA -0.559 61.147 62.100 -0.656 0.000 0.990 142 T CB 0.242 68.783 68.868 -0.546 0.000 1.023 142 T HN 0.290 nan 8.240 nan 0.000 0.447 143 F N 3.158 123.000 119.950 -0.180 0.000 2.399 143 F HA 0.565 5.078 4.527 -0.022 0.000 0.334 143 F C 1.226 176.956 175.800 -0.117 0.000 1.097 143 F CA -0.706 57.217 58.000 -0.129 0.000 1.076 143 F CB 1.889 40.858 39.000 -0.053 0.000 1.162 143 F HN 0.463 nan 8.300 nan 0.000 0.495 144 Q N 0.289 120.146 119.800 0.096 0.000 2.113 144 Q HA 0.185 4.527 4.340 0.004 0.000 0.225 144 Q C -0.465 175.551 176.000 0.026 0.000 0.786 144 Q CA 0.080 55.897 55.803 0.024 0.000 0.989 144 Q CB 0.923 29.645 28.738 -0.027 0.000 1.174 144 Q HN 0.807 nan 8.270 nan 0.000 0.470 145 T N -4.367 110.204 114.554 0.028 0.000 2.843 145 T HA 0.391 4.743 4.350 0.004 0.000 0.302 145 T C 0.650 175.250 174.700 -0.167 0.000 1.232 145 T CA -0.195 61.832 62.100 -0.122 0.000 1.009 145 T CB 0.880 69.656 68.868 -0.153 0.000 1.254 145 T HN -0.032 nan 8.240 nan 0.000 0.504 146 V N -0.303 119.388 119.914 -0.373 0.000 3.306 146 V HA 0.140 4.262 4.120 0.004 0.000 0.264 146 V C 1.345 177.310 176.094 -0.215 0.000 1.149 146 V CA 1.796 63.956 62.300 -0.234 0.000 1.143 146 V CB -1.649 30.003 31.823 -0.284 0.000 0.767 146 V HN 1.082 nan 8.190 nan 0.000 0.476 147 H N -1.156 117.912 119.070 -0.002 0.000 3.457 147 H HA 0.592 5.150 4.556 0.003 0.000 0.255 147 H C 1.595 176.931 175.328 0.012 0.000 1.082 147 H CA -0.333 55.708 56.048 -0.011 0.000 1.189 147 H CB 0.116 29.864 29.762 -0.023 0.000 1.511 147 H HN 0.557 nan 8.280 nan 0.000 0.527 148 G N 0.877 109.838 108.800 0.268 0.000 2.141 148 G HA2 -0.263 3.699 3.960 0.004 0.000 0.242 148 G HA3 -0.263 3.699 3.960 0.004 0.000 0.242 148 G C -0.004 175.024 174.900 0.213 0.000 0.982 148 G CA 0.169 45.396 45.100 0.210 0.000 0.662 148 G HN 0.353 nan 8.290 nan 0.000 0.527 149 L N 0.261 121.682 121.223 0.330 0.000 2.472 149 L HA 0.319 4.661 4.340 0.004 0.000 0.260 149 L C 1.054 177.999 176.870 0.125 0.000 1.209 149 L CA -0.417 54.498 54.840 0.125 0.000 0.817 149 L CB 0.264 42.278 42.059 -0.076 0.000 1.106 149 L HN 0.234 nan 8.230 nan 0.000 0.479 150 D N 0.991 121.428 120.400 0.063 0.000 2.581 150 D HA 0.276 4.918 4.640 0.004 0.000 0.238 150 D C -0.511 175.828 176.300 0.065 0.000 1.145 150 D CA 0.642 54.674 54.000 0.053 0.000 0.866 150 D CB 0.548 41.366 40.800 0.029 0.000 1.151 150 D HN 0.600 nan 8.370 nan 0.000 0.500 151 A N 4.152 127.006 122.820 0.056 0.000 2.587 151 A HA 0.582 4.904 4.320 0.004 0.000 0.293 151 A C -1.886 175.715 177.584 0.028 0.000 1.087 151 A CA -1.056 51.007 52.037 0.043 0.000 0.692 151 A CB 1.111 20.137 19.000 0.044 0.000 1.291 151 A HN 0.464 nan 8.150 nan 0.000 0.407 152 P HA -0.015 nan 4.420 nan 0.000 0.211 152 P C 1.019 178.339 177.300 0.033 0.000 1.179 152 P CA 1.888 65.005 63.100 0.029 0.000 0.910 152 P CB 0.168 31.883 31.700 0.024 0.000 0.785 153 G N -0.199 108.597 108.800 -0.007 0.000 4.198 153 G HA2 0.196 4.158 3.960 0.004 0.000 0.282 153 G HA3 0.196 4.158 3.960 0.004 0.000 0.282 153 G C -0.501 174.209 174.900 -0.318 0.000 1.262 153 G CA -0.042 45.036 45.100 -0.038 0.000 1.473 153 G HN 0.206 nan 8.290 nan 0.000 0.624 154 Q N 0.761 120.416 119.800 -0.243 0.000 2.325 154 Q HA 0.657 5.000 4.340 0.004 0.000 0.270 154 Q C -1.290 174.562 176.000 -0.246 0.000 1.020 154 Q CA -0.877 54.708 55.803 -0.364 0.000 0.785 154 Q CB 1.282 29.962 28.738 -0.096 0.000 1.259 154 Q HN 0.341 nan 8.270 nan 0.000 0.452 155 F N -0.292 119.604 119.950 -0.089 0.000 2.686 155 F HA 0.812 5.337 4.527 -0.002 0.000 0.311 155 F C -0.784 174.923 175.800 -0.155 0.000 1.128 155 F CA -0.977 56.971 58.000 -0.087 0.000 0.946 155 F CB 1.360 40.315 39.000 -0.074 0.000 1.336 155 F HN 0.350 nan 8.300 nan 0.000 0.457 156 S N -0.810 114.999 115.700 0.182 0.000 2.819 156 S HA 0.888 5.360 4.470 0.004 0.000 0.299 156 S C -1.150 173.492 174.600 0.070 0.000 1.192 156 S CA 0.036 58.285 58.200 0.082 0.000 0.847 156 S CB 1.689 64.907 63.200 0.031 0.000 1.224 156 S HN 1.300 nan 8.310 nan 0.000 0.537 157 T N -1.286 113.285 114.554 0.028 0.000 2.901 157 T HA 0.756 5.109 4.350 0.004 0.000 0.293 157 T C 1.035 175.739 174.700 0.007 0.000 1.084 157 T CA -0.101 62.000 62.100 0.001 0.000 1.008 157 T CB 1.063 69.911 68.868 -0.033 0.000 1.170 157 T HN 0.816 nan 8.240 nan 0.000 0.509 158 A N 0.711 123.528 122.820 -0.006 0.000 1.940 158 A HA -0.055 4.267 4.320 0.004 0.000 0.219 158 A C 2.388 179.970 177.584 -0.004 0.000 1.176 158 A CA 1.768 53.809 52.037 0.007 0.000 0.631 158 A CB -0.862 18.134 19.000 -0.006 0.000 0.814 158 A HN 0.909 nan 8.150 nan 0.000 0.446 159 R N -0.484 119.997 120.500 -0.032 0.000 2.073 159 R HA -0.164 4.178 4.340 0.004 0.000 0.234 159 R C 1.422 177.711 176.300 -0.018 0.000 1.134 159 R CA 1.868 57.948 56.100 -0.034 0.000 0.952 159 R CB -0.329 29.938 30.300 -0.055 0.000 0.850 159 R HN 0.442 nan 8.270 nan 0.000 0.433 160 D N -0.010 120.382 120.400 -0.013 0.000 2.144 160 D HA -0.157 4.486 4.640 0.004 0.000 0.200 160 D C 1.902 178.214 176.300 0.020 0.000 0.978 160 D CA 1.009 55.007 54.000 -0.004 0.000 0.833 160 D CB -0.057 40.739 40.800 -0.008 0.000 0.961 160 D HN 0.176 nan 8.370 nan 0.000 0.470 161 M N 0.457 120.080 119.600 0.038 0.000 2.117 161 M HA -0.075 4.408 4.480 0.004 0.000 0.262 161 M C 2.222 178.549 176.300 0.045 0.000 1.065 161 M CA 0.879 56.216 55.300 0.062 0.000 1.114 161 M CB -0.930 31.716 32.600 0.078 0.000 1.361 161 M HN -0.003 nan 8.290 nan 0.000 0.408 162 A N 0.105 122.944 122.820 0.032 0.000 1.877 162 A HA -0.143 4.180 4.320 0.004 0.000 0.216 162 A C 2.078 179.669 177.584 0.012 0.000 1.186 162 A CA 1.211 53.264 52.037 0.027 0.000 0.620 162 A CB -0.740 18.272 19.000 0.020 0.000 0.822 162 A HN 0.353 nan 8.150 nan 0.000 0.443 163 L N -0.838 120.382 121.223 -0.005 0.000 2.042 163 L HA -0.164 4.178 4.340 0.004 0.000 0.210 163 L C 2.443 179.296 176.870 -0.028 0.000 1.076 163 L CA 1.840 56.666 54.840 -0.024 0.000 0.749 163 L CB -1.213 40.826 42.059 -0.033 0.000 0.893 163 L HN 0.491 nan 8.230 nan 0.000 0.432 164 L N -0.401 120.809 121.223 -0.022 0.000 2.056 164 L HA -0.023 4.320 4.340 0.004 0.000 0.207 164 L C 2.333 179.192 176.870 -0.018 0.000 1.078 164 L CA 2.064 56.874 54.840 -0.049 0.000 0.749 164 L CB -1.316 40.741 42.059 -0.004 0.000 0.901 164 L HN 0.237 nan 8.230 nan 0.000 0.433 165 G N -0.614 108.194 108.800 0.012 0.000 2.440 165 G HA2 -0.352 3.610 3.960 0.004 0.000 0.218 165 G HA3 -0.352 3.610 3.960 0.004 0.000 0.218 165 G C 1.710 176.610 174.900 -0.000 0.000 1.154 165 G CA 0.909 46.014 45.100 0.008 0.000 0.767 165 G HN 0.487 nan 8.290 nan 0.000 0.552 166 K N 0.587 121.011 120.400 0.040 0.000 2.057 166 K HA 0.067 4.390 4.320 0.004 0.000 0.207 166 K C 2.741 179.426 176.600 0.142 0.000 1.049 166 K CA 1.307 57.665 56.287 0.118 0.000 0.931 166 K CB -0.317 32.210 32.500 0.045 0.000 0.714 166 K HN 0.203 nan 8.250 nan 0.000 0.440 167 A N 1.839 124.708 122.820 0.082 0.000 1.898 167 A HA -0.132 4.191 4.320 0.004 0.000 0.216 167 A C 2.128 179.899 177.584 0.312 0.000 1.181 167 A CA 1.078 53.216 52.037 0.168 0.000 0.620 167 A CB -0.679 18.338 19.000 0.029 0.000 0.819 167 A HN 0.405 nan 8.150 nan 0.000 0.442 168 L N -0.201 121.173 121.223 0.252 0.000 1.978 168 L HA -0.243 4.099 4.340 0.004 0.000 0.218 168 L C 2.498 179.417 176.870 0.083 0.000 1.075 168 L CA 2.359 57.337 54.840 0.230 0.000 0.767 168 L CB -0.568 41.568 42.059 0.127 0.000 0.890 168 L HN 0.460 nan 8.230 nan 0.000 0.434 169 I N -1.154 119.364 120.570 -0.086 0.000 2.226 169 I HA -0.362 3.811 4.170 0.004 0.000 0.245 169 I C 2.482 178.623 176.117 0.040 0.000 1.100 169 I CA 1.612 62.748 61.300 -0.274 0.000 1.374 169 I CB -0.385 37.263 38.000 -0.588 0.000 1.057 169 I HN 0.411 nan 8.210 nan 0.000 0.413 170 H N 0.464 119.619 119.070 0.140 0.000 2.384 170 H HA -0.092 4.456 4.556 -0.013 0.000 0.300 170 H C 1.651 177.032 175.328 0.090 0.000 1.057 170 H CA 1.614 57.765 56.048 0.172 0.000 1.370 170 H CB 0.225 30.069 29.762 0.137 0.000 1.417 170 H HN 0.162 nan 8.280 nan 0.000 0.527 171 D N -0.130 120.352 120.400 0.138 0.000 2.277 171 D HA -0.007 4.635 4.640 0.004 0.000 0.209 171 D C 0.383 176.626 176.300 -0.095 0.000 0.970 171 D CA 1.142 55.168 54.000 0.044 0.000 0.874 171 D CB 0.595 41.488 40.800 0.155 0.000 0.982 171 D HN 0.330 nan 8.370 nan 0.000 0.504 172 V N -1.015 118.845 119.914 -0.090 0.000 2.405 172 V HA 0.316 4.438 4.120 0.004 0.000 0.253 172 V C -2.273 173.817 176.094 -0.007 0.000 0.963 172 V CA -1.235 61.001 62.300 -0.108 0.000 1.003 172 V CB 1.434 33.124 31.823 -0.221 0.000 1.251 172 V HN -0.189 nan 8.190 nan 0.000 0.520 173 P HA -0.044 nan 4.420 nan 0.000 0.223 173 P C 1.215 178.562 177.300 0.078 0.000 1.151 173 P CA 1.133 64.271 63.100 0.064 0.000 0.787 173 P CB 0.588 32.295 31.700 0.012 0.000 0.788 174 E N 0.004 120.221 120.200 0.027 0.000 2.152 174 E HA -0.171 4.181 4.350 0.004 0.000 0.192 174 E C 1.998 178.614 176.600 0.027 0.000 0.983 174 E CA 0.717 57.127 56.400 0.016 0.000 0.818 174 E CB -0.114 29.581 29.700 -0.007 0.000 0.758 174 E HN 0.228 nan 8.360 nan 0.000 0.467 175 E N 0.242 120.469 120.200 0.046 0.000 2.112 175 E HA -0.179 4.174 4.350 0.004 0.000 0.190 175 E C 1.710 178.436 176.600 0.210 0.000 0.979 175 E CA 0.693 57.144 56.400 0.084 0.000 0.814 175 E CB -0.213 29.522 29.700 0.058 0.000 0.762 175 E HN 0.255 nan 8.360 nan 0.000 0.460 176 Y N 0.542 120.890 120.300 0.080 0.000 2.181 176 Y HA -0.136 4.435 4.550 0.035 0.000 0.288 176 Y C 2.017 178.001 175.900 0.140 0.000 1.146 176 Y CA 1.669 59.812 58.100 0.071 0.000 1.164 176 Y CB -0.716 37.721 38.460 -0.038 0.000 0.982 176 Y HN 0.126 nan 8.280 nan 0.000 0.515 177 A N 0.134 122.932 122.820 -0.036 0.000 2.024 177 A HA -0.170 4.152 4.320 0.004 0.000 0.220 177 A C 2.190 179.681 177.584 -0.155 0.000 1.164 177 A CA 1.852 53.815 52.037 -0.124 0.000 0.643 177 A CB -1.198 17.782 19.000 -0.032 0.000 0.806 177 A HN 0.583 nan 8.150 nan 0.000 0.451 178 I N -1.291 119.215 120.570 -0.106 0.000 2.676 178 I HA -0.192 3.980 4.170 0.004 0.000 0.259 178 I C 1.924 177.895 176.117 -0.244 0.000 1.194 178 I CA 0.938 62.135 61.300 -0.171 0.000 1.473 178 I CB -0.406 37.474 38.000 -0.200 0.000 1.096 178 I HN 0.343 nan 8.210 nan 0.000 0.443 179 H N 1.127 120.017 119.070 -0.300 0.000 2.524 179 H HA -0.108 4.476 4.556 0.047 0.000 0.282 179 H C 1.947 177.126 175.328 -0.248 0.000 1.016 179 H CA 0.978 56.866 56.048 -0.266 0.000 1.270 179 H CB -0.097 29.477 29.762 -0.314 0.000 1.394 179 H HN 0.394 nan 8.280 nan 0.000 0.568 180 K N 0.839 121.120 120.400 -0.199 0.000 2.444 180 K HA 0.033 4.355 4.320 0.004 0.000 0.193 180 K C -0.121 176.370 176.600 -0.181 0.000 1.024 180 K CA 0.169 56.348 56.287 -0.181 0.000 1.077 180 K CB 0.368 32.757 32.500 -0.185 0.000 0.833 180 K HN 0.176 nan 8.250 nan 0.000 0.517 181 E N 1.949 122.055 120.200 -0.157 0.000 2.265 181 E HA 0.023 4.375 4.350 0.004 0.000 0.272 181 E C -0.051 176.489 176.600 -0.099 0.000 1.067 181 E CA -0.120 56.206 56.400 -0.122 0.000 0.900 181 E CB 1.059 30.698 29.700 -0.101 0.000 1.017 181 E HN 0.217 nan 8.360 nan 0.000 0.431 182 K N 2.510 122.836 120.400 -0.124 0.000 2.288 182 K HA -0.103 4.220 4.320 0.004 0.000 0.201 182 K C 0.494 177.173 176.600 0.132 0.000 1.048 182 K CA 0.927 57.152 56.287 -0.104 0.000 0.956 182 K CB 0.128 32.492 32.500 -0.228 0.000 0.746 182 K HN 0.584 nan 8.250 nan 0.000 0.461 183 E N -0.582 119.693 120.200 0.125 0.000 2.437 183 E HA 0.362 4.715 4.350 0.004 0.000 0.280 183 E C -1.121 175.647 176.600 0.280 0.000 1.044 183 E CA -1.094 55.427 56.400 0.201 0.000 0.826 183 E CB 1.238 31.040 29.700 0.171 0.000 1.358 183 E HN -0.072 nan 8.360 nan 0.000 0.459 184 F N -0.986 118.992 119.950 0.046 0.000 2.686 184 F HA 0.673 5.206 4.527 0.009 0.000 0.311 184 F C -1.651 174.199 175.800 0.082 0.000 1.128 184 F CA -0.860 57.169 58.000 0.048 0.000 0.946 184 F CB 1.832 40.849 39.000 0.028 0.000 1.336 184 F HN 0.317 nan 8.300 nan 0.000 0.457 185 T N 3.458 117.799 114.554 -0.356 0.000 2.758 185 T HA 0.561 4.913 4.350 0.004 0.000 0.285 185 T C -1.692 172.740 174.700 -0.446 0.000 0.981 185 T CA -0.063 61.823 62.100 -0.357 0.000 0.965 185 T CB 0.421 69.218 68.868 -0.118 0.000 0.927 185 T HN 0.535 nan 8.240 nan 0.000 0.448 186 F N 3.379 122.965 119.950 -0.608 0.000 2.540 186 F HA 0.437 4.969 4.527 0.007 0.000 0.317 186 F C 0.767 176.464 175.800 -0.171 0.000 1.104 186 F CA -1.236 56.546 58.000 -0.363 0.000 0.913 186 F CB 1.216 40.001 39.000 -0.358 0.000 1.170 186 F HN 0.719 nan 8.300 nan 0.000 0.450 187 N N 4.639 122.872 118.700 -0.778 0.000 2.714 187 N HA -0.290 4.453 4.740 0.004 0.000 0.252 187 N C 0.246 175.613 175.510 -0.238 0.000 1.014 187 N CA 1.183 53.935 53.050 -0.497 0.000 0.735 187 N CB -0.358 37.879 38.487 -0.417 0.000 0.924 187 N HN 0.859 nan 8.380 nan 0.000 0.540 188 K N -1.897 118.384 120.400 -0.198 0.000 3.529 188 K HA -0.188 4.135 4.320 0.004 0.000 0.313 188 K C -0.430 176.116 176.600 -0.091 0.000 1.316 188 K CA 1.589 57.802 56.287 -0.122 0.000 0.988 188 K CB -0.743 31.693 32.500 -0.105 0.000 1.252 188 K HN 0.524 nan 8.250 nan 0.000 0.438 189 I N 1.804 122.319 120.570 -0.092 0.000 2.378 189 I HA 0.211 4.384 4.170 0.004 0.000 0.291 189 I C 0.531 176.603 176.117 -0.075 0.000 0.992 189 I CA -0.867 60.399 61.300 -0.056 0.000 1.154 189 I CB 1.494 39.483 38.000 -0.018 0.000 1.315 189 I HN 0.046 nan 8.210 nan 0.000 0.448 190 R N 5.578 126.048 120.500 -0.049 0.000 2.438 190 R HA 0.389 4.731 4.340 0.004 0.000 0.287 190 R C -1.013 175.282 176.300 -0.008 0.000 1.077 190 R CA -0.558 55.515 56.100 -0.045 0.000 1.034 190 R CB 0.889 31.187 30.300 -0.003 0.000 0.993 190 R HN 0.465 nan 8.270 nan 0.000 0.459 191 Q N 3.676 123.475 119.800 -0.001 0.000 2.325 191 Q HA 0.402 4.744 4.340 0.004 0.000 0.270 191 Q C -2.461 173.638 176.000 0.164 0.000 1.020 191 Q CA -2.196 53.656 55.803 0.082 0.000 0.785 191 Q CB 2.301 31.096 28.738 0.095 0.000 1.259 191 Q HN 0.597 nan 8.270 nan 0.000 0.452 192 P HA 0.112 nan 4.420 nan 0.000 0.288 192 P C -0.200 177.233 177.300 0.221 0.000 1.267 192 P CA -0.603 62.616 63.100 0.199 0.000 0.815 192 P CB 0.947 32.733 31.700 0.143 0.000 0.989 193 N N 2.477 121.340 118.700 0.271 0.000 2.447 193 N HA -0.008 4.734 4.740 0.004 0.000 0.263 193 N C 1.119 176.812 175.510 0.305 0.000 1.226 193 N CA 0.221 53.418 53.050 0.245 0.000 0.906 193 N CB 0.363 38.962 38.487 0.186 0.000 1.060 193 N HN 0.280 nan 8.380 nan 0.000 0.468 194 R N 1.727 122.368 120.500 0.235 0.000 2.276 194 R HA -0.033 4.310 4.340 0.004 0.000 0.203 194 R C 0.073 176.569 176.300 0.326 0.000 1.017 194 R CA 0.147 56.389 56.100 0.237 0.000 1.010 194 R CB -0.072 30.353 30.300 0.208 0.000 0.900 194 R HN 0.455 nan 8.270 nan 0.000 0.469 195 N N 2.077 120.986 118.700 0.347 0.000 2.434 195 N HA -0.040 4.702 4.740 0.004 0.000 0.273 195 N C 0.641 176.351 175.510 0.333 0.000 1.210 195 N CA 0.128 53.413 53.050 0.392 0.000 0.992 195 N CB 0.405 39.070 38.487 0.297 0.000 1.355 195 N HN -0.033 nan 8.380 nan 0.000 0.495 196 R N 2.116 122.582 120.500 -0.057 0.000 2.193 196 R HA -0.063 4.279 4.340 0.004 0.000 0.229 196 R C 1.086 177.380 176.300 -0.010 0.000 1.110 196 R CA 0.308 56.283 56.100 -0.208 0.000 0.988 196 R CB -0.385 29.344 30.300 -0.951 0.000 0.871 196 R HN 0.434 nan 8.270 nan 0.000 0.458 197 L N 0.761 121.966 121.223 -0.030 0.000 2.362 197 L HA -0.023 4.319 4.340 0.004 0.000 0.219 197 L C 2.047 178.982 176.870 0.108 0.000 1.134 197 L CA 1.068 55.972 54.840 0.106 0.000 0.807 197 L CB -0.492 41.717 42.059 0.250 0.000 0.927 197 L HN 0.090 nan 8.230 nan 0.000 0.447 198 L N -2.345 118.921 121.223 0.072 0.000 2.261 198 L HA -0.233 4.109 4.340 0.004 0.000 0.216 198 L C 1.714 178.426 176.870 -0.263 0.000 1.114 198 L CA 0.921 55.654 54.840 -0.178 0.000 0.777 198 L CB -0.485 41.297 42.059 -0.461 0.000 0.910 198 L HN 0.473 nan 8.230 nan 0.000 0.440 199 W N -0.409 120.862 121.300 -0.048 0.000 3.278 199 W HA 0.179 4.841 4.660 0.004 0.000 0.308 199 W C 0.764 177.258 176.519 -0.041 0.000 1.253 199 W CA -0.409 56.907 57.345 -0.048 0.000 1.759 199 W CB 0.038 29.456 29.460 -0.070 0.000 1.093 199 W HN -0.013 nan 8.180 nan 0.000 0.648 200 S N 0.671 116.452 115.700 0.134 0.000 2.537 200 S HA 0.012 4.485 4.470 0.004 0.000 0.286 200 S C 1.260 175.896 174.600 0.060 0.000 1.299 200 S CA 0.122 58.376 58.200 0.090 0.000 1.067 200 S CB 1.852 65.103 63.200 0.085 0.000 0.864 200 S HN -0.029 nan 8.310 nan 0.000 0.494 201 S N 2.304 118.037 115.700 0.055 0.000 2.458 201 S HA 0.016 4.489 4.470 0.004 0.000 0.223 201 S C 1.364 175.977 174.600 0.022 0.000 1.019 201 S CA 0.268 58.488 58.200 0.033 0.000 0.937 201 S CB -0.059 63.160 63.200 0.033 0.000 0.788 201 S HN 0.615 nan 8.310 nan 0.000 0.511 202 N N 0.929 119.650 118.700 0.035 0.000 2.336 202 N HA 0.281 5.023 4.740 0.004 0.000 0.189 202 N C -0.359 175.173 175.510 0.037 0.000 1.113 202 N CA 0.279 53.348 53.050 0.032 0.000 0.858 202 N CB 0.483 38.998 38.487 0.047 0.000 0.970 202 N HN 0.337 nan 8.380 nan 0.000 0.471 203 L N 0.261 121.507 121.223 0.038 0.000 2.465 203 L HA 0.341 4.684 4.340 0.004 0.000 0.257 203 L C -0.742 176.131 176.870 0.006 0.000 0.988 203 L CA -0.886 53.978 54.840 0.039 0.000 0.827 203 L CB 2.095 44.227 42.059 0.122 0.000 1.397 203 L HN -0.148 nan 8.230 nan 0.000 0.410 204 N N 2.178 120.857 118.700 -0.035 0.000 2.868 204 N HA 0.185 4.928 4.740 0.004 0.000 0.252 204 N C -0.641 174.883 175.510 0.023 0.000 1.130 204 N CA -0.072 52.959 53.050 -0.032 0.000 1.026 204 N CB 0.983 39.424 38.487 -0.077 0.000 1.335 204 N HN 0.144 nan 8.380 nan 0.000 0.516 205 V N 1.780 121.719 119.914 0.042 0.000 2.546 205 V HA 0.122 4.244 4.120 0.004 0.000 0.284 205 V C 0.791 176.907 176.094 0.036 0.000 1.050 205 V CA -0.296 62.051 62.300 0.080 0.000 0.981 205 V CB 1.474 33.357 31.823 0.099 0.000 0.990 205 V HN 0.544 nan 8.190 nan 0.000 0.474 206 D N 1.465 121.911 120.400 0.077 0.000 2.562 206 D HA 0.390 5.032 4.640 0.004 0.000 0.246 206 D C 0.185 176.484 176.300 -0.002 0.000 1.347 206 D CA 0.326 54.336 54.000 0.015 0.000 0.800 206 D CB 0.807 41.620 40.800 0.023 0.000 1.111 206 D HN 0.721 nan 8.370 nan 0.000 0.508 207 G N -0.859 108.015 108.800 0.123 0.000 2.495 207 G HA2 0.462 4.425 3.960 0.004 0.000 0.294 207 G HA3 0.462 4.425 3.960 0.004 0.000 0.294 207 G C -0.506 174.515 174.900 0.201 0.000 1.397 207 G CA -0.212 44.983 45.100 0.158 0.000 0.790 207 G HN 0.078 nan 8.290 nan 0.000 0.486 208 M N -1.893 117.833 119.600 0.211 0.000 1.918 208 M HA 0.529 5.011 4.480 0.004 0.000 0.192 208 M C -0.602 175.853 176.300 0.258 0.000 1.474 208 M CA 0.355 55.787 55.300 0.221 0.000 0.927 208 M CB 0.941 33.659 32.600 0.197 0.000 1.567 208 M HN 0.376 nan 8.290 nan 0.000 0.581 209 K N 1.148 121.676 120.400 0.214 0.000 2.557 209 K HA 0.379 4.701 4.320 0.004 0.000 0.257 209 K C -1.155 175.546 176.600 0.168 0.000 0.933 209 K CA -0.256 56.152 56.287 0.202 0.000 0.820 209 K CB 1.728 34.342 32.500 0.191 0.000 1.330 209 K HN 0.336 nan 8.250 nan 0.000 0.432 210 T N -0.303 114.351 114.554 0.167 0.000 2.943 210 T HA 0.923 5.275 4.350 0.004 0.000 0.284 210 T C 0.155 174.925 174.700 0.116 0.000 1.015 210 T CA -0.505 61.678 62.100 0.138 0.000 1.042 210 T CB 1.695 70.676 68.868 0.188 0.000 1.055 210 T HN 0.676 nan 8.240 nan 0.000 0.500 211 G N -0.583 108.275 108.800 0.096 0.000 2.703 211 G HA2 0.542 4.505 3.960 0.004 0.000 0.294 211 G HA3 0.542 4.505 3.960 0.004 0.000 0.294 211 G C -1.328 173.611 174.900 0.064 0.000 1.451 211 G CA -0.673 44.476 45.100 0.082 0.000 0.869 211 G HN 0.885 nan 8.290 nan 0.000 0.516 212 T N 0.250 114.816 114.554 0.020 0.000 3.186 212 T HA 0.590 4.943 4.350 0.004 0.000 0.320 212 T C 0.599 175.226 174.700 -0.120 0.000 0.955 212 T CA 0.245 62.291 62.100 -0.091 0.000 1.030 212 T CB 0.376 69.221 68.868 -0.038 0.000 1.013 212 T HN 1.155 nan 8.240 nan 0.000 0.454 213 T N 2.398 116.859 114.554 -0.155 0.000 2.729 213 T HA 0.641 4.993 4.350 0.004 0.000 0.298 213 T C 1.953 176.593 174.700 -0.100 0.000 1.013 213 T CA -0.016 62.032 62.100 -0.088 0.000 0.957 213 T CB 0.383 69.212 68.868 -0.064 0.000 1.130 213 T HN 0.638 nan 8.240 nan 0.000 0.526 214 A N 0.529 123.317 122.820 -0.054 0.000 1.834 214 A HA 0.217 4.539 4.320 0.004 0.000 0.216 214 A C 2.259 179.807 177.584 -0.061 0.000 1.203 214 A CA 1.841 53.852 52.037 -0.045 0.000 0.621 214 A CB -1.512 17.477 19.000 -0.018 0.000 0.841 214 A HN 1.201 nan 8.150 nan 0.000 0.446 215 G N -2.893 105.874 108.800 -0.055 0.000 2.695 215 G HA2 0.366 4.328 3.960 0.004 0.000 0.205 215 G HA3 0.366 4.328 3.960 0.004 0.000 0.205 215 G C 1.350 176.213 174.900 -0.063 0.000 1.068 215 G CA 0.993 46.060 45.100 -0.053 0.000 0.842 215 G HN 0.822 nan 8.290 nan 0.000 0.628 216 A N -0.007 122.778 122.820 -0.059 0.000 2.067 216 A HA 0.499 4.821 4.320 0.004 0.000 0.219 216 A C 1.684 179.234 177.584 -0.056 0.000 1.158 216 A CA 1.944 53.958 52.037 -0.039 0.000 0.661 216 A CB -0.455 18.533 19.000 -0.020 0.000 0.801 216 A HN 1.782 nan 8.150 nan 0.000 0.452 217 G N -2.481 106.230 108.800 -0.149 0.000 2.341 217 G HA2 0.031 3.993 3.960 0.004 0.000 0.196 217 G HA3 0.031 3.993 3.960 0.004 0.000 0.196 217 G C -0.747 173.934 174.900 -0.365 0.000 1.231 217 G CA -0.360 44.610 45.100 -0.217 0.000 1.155 217 G HN 0.419 nan 8.290 nan 0.000 0.529 218 Y N 1.438 121.730 120.300 -0.012 0.000 2.393 218 Y HA 0.692 5.242 4.550 0.001 0.000 0.341 218 Y C 0.318 176.187 175.900 -0.051 0.000 0.988 218 Y CA -0.885 57.192 58.100 -0.039 0.000 1.078 218 Y CB 2.175 40.591 38.460 -0.074 0.000 1.203 218 Y HN 0.550 nan 8.280 nan 0.000 0.453 219 N N 2.768 121.518 118.700 0.084 0.000 2.292 219 N HA 0.628 5.370 4.740 0.004 0.000 0.303 219 N C -1.667 173.846 175.510 0.004 0.000 1.140 219 N CA -0.711 52.366 53.050 0.045 0.000 0.788 219 N CB 2.426 40.945 38.487 0.054 0.000 1.361 219 N HN 0.583 nan 8.380 nan 0.000 0.489 220 L N 0.925 122.155 121.223 0.012 0.000 2.526 220 L HA 0.443 4.785 4.340 0.004 0.000 0.263 220 L C -1.558 175.359 176.870 0.077 0.000 0.943 220 L CA -0.758 54.095 54.840 0.022 0.000 0.859 220 L CB 1.955 43.983 42.059 -0.051 0.000 1.313 220 L HN 0.183 nan 8.230 nan 0.000 0.406 221 V N 3.667 123.644 119.914 0.105 0.000 2.370 221 V HA 0.763 4.885 4.120 0.004 0.000 0.279 221 V C 0.246 176.425 176.094 0.143 0.000 1.029 221 V CA -0.325 62.044 62.300 0.116 0.000 0.870 221 V CB 1.311 33.200 31.823 0.111 0.000 0.984 221 V HN 0.814 nan 8.190 nan 0.000 0.451 222 A N 3.827 126.733 122.820 0.143 0.000 2.401 222 A HA 0.917 5.239 4.320 0.004 0.000 0.310 222 A C -0.453 177.222 177.584 0.152 0.000 1.075 222 A CA -0.564 51.574 52.037 0.168 0.000 0.746 222 A CB 2.180 21.290 19.000 0.184 0.000 1.277 222 A HN 0.716 nan 8.150 nan 0.000 0.425 223 S N -0.528 115.278 115.700 0.177 0.000 2.549 223 S HA 0.857 5.329 4.470 0.004 0.000 0.280 223 S C -0.667 174.047 174.600 0.190 0.000 1.109 223 S CA 0.240 58.533 58.200 0.154 0.000 0.905 223 S CB 1.576 64.834 63.200 0.096 0.000 1.081 223 S HN 2.185 nan 8.310 nan 0.000 0.477 224 A N 1.829 124.781 122.820 0.221 0.000 2.594 224 A HA 0.902 5.225 4.320 0.004 0.000 0.291 224 A C -0.406 177.396 177.584 0.363 0.000 1.105 224 A CA -0.593 51.612 52.037 0.280 0.000 0.694 224 A CB 1.456 20.692 19.000 0.394 0.000 1.291 224 A HN 1.085 nan 8.150 nan 0.000 0.410 225 T N -1.289 113.356 114.554 0.152 0.000 2.916 225 T HA 0.742 5.094 4.350 0.004 0.000 0.292 225 T C -0.816 173.645 174.700 -0.399 0.000 1.055 225 T CA -0.659 61.454 62.100 0.021 0.000 1.009 225 T CB 1.842 70.704 68.868 -0.010 0.000 1.118 225 T HN 1.455 nan 8.240 nan 0.000 0.497 226 Q N 0.411 119.939 119.800 -0.454 0.000 2.443 226 Q HA 0.511 4.853 4.340 0.004 0.000 0.241 226 Q C 0.392 176.247 176.000 -0.242 0.000 0.880 226 Q CA 0.582 56.048 55.803 -0.562 0.000 0.974 226 Q CB 0.916 28.902 28.738 -1.254 0.000 1.482 226 Q HN 1.616 nan 8.270 nan 0.000 0.448 227 G N 3.784 112.493 108.800 -0.152 0.000 2.685 227 G HA2 -0.375 3.588 3.960 0.004 0.000 0.329 227 G HA3 -0.375 3.588 3.960 0.004 0.000 0.329 227 G C 0.374 175.259 174.900 -0.025 0.000 1.271 227 G CA 0.554 45.614 45.100 -0.068 0.000 1.003 227 G HN 0.701 nan 8.290 nan 0.000 0.549 228 D N 1.047 121.454 120.400 0.011 0.000 2.349 228 D HA 0.192 4.834 4.640 0.004 0.000 0.224 228 D C 1.131 177.477 176.300 0.078 0.000 1.029 228 D CA 0.429 54.451 54.000 0.037 0.000 0.879 228 D CB 0.096 40.919 40.800 0.038 0.000 0.906 228 D HN 0.314 nan 8.370 nan 0.000 0.528 229 M N 0.431 120.095 119.600 0.107 0.000 2.436 229 M HA 0.312 4.794 4.480 0.004 0.000 0.331 229 M C -0.774 175.705 176.300 0.298 0.000 1.135 229 M CA -0.637 54.793 55.300 0.217 0.000 0.987 229 M CB 2.397 35.187 32.600 0.315 0.000 1.687 229 M HN -0.332 nan 8.290 nan 0.000 0.445 230 R N 4.747 125.412 120.500 0.274 0.000 2.575 230 R HA 0.684 5.026 4.340 0.004 0.000 0.293 230 R C -2.225 174.173 176.300 0.164 0.000 0.983 230 R CA -0.544 55.698 56.100 0.237 0.000 0.887 230 R CB 1.485 31.787 30.300 0.003 0.000 1.184 230 R HN 0.789 nan 8.270 nan 0.000 0.445 231 L N 5.212 126.488 121.223 0.088 0.000 2.333 231 L HA 0.614 4.957 4.340 0.004 0.000 0.269 231 L C -0.435 176.442 176.870 0.013 0.000 1.010 231 L CA -1.099 53.695 54.840 -0.077 0.000 0.818 231 L CB 2.222 44.020 42.059 -0.435 0.000 1.306 231 L HN 0.549 nan 8.230 nan 0.000 0.430 232 I N 1.258 121.841 120.570 0.020 0.000 2.465 232 I HA 0.369 4.541 4.170 0.004 0.000 0.291 232 I C -0.215 175.934 176.117 0.054 0.000 1.014 232 I CA -0.290 61.040 61.300 0.049 0.000 1.093 232 I CB 2.151 40.184 38.000 0.056 0.000 1.267 232 I HN 0.604 nan 8.210 nan 0.000 0.431 233 S N 5.620 121.369 115.700 0.081 0.000 2.513 233 S HA 0.838 5.310 4.470 0.004 0.000 0.299 233 S C -0.896 173.769 174.600 0.109 0.000 1.087 233 S CA -0.612 57.649 58.200 0.102 0.000 1.012 233 S CB 2.066 65.334 63.200 0.112 0.000 1.044 233 S HN 0.306 nan 8.310 nan 0.000 0.485 234 V N 2.602 122.589 119.914 0.123 0.000 2.588 234 V HA 0.640 4.762 4.120 0.004 0.000 0.304 234 V C -0.835 175.353 176.094 0.158 0.000 1.042 234 V CA -0.680 61.692 62.300 0.119 0.000 0.877 234 V CB 1.717 33.596 31.823 0.094 0.000 0.996 234 V HN 0.858 nan 8.190 nan 0.000 0.425 235 V N 5.867 125.858 119.914 0.128 0.000 2.483 235 V HA 0.526 4.649 4.120 0.004 0.000 0.297 235 V C -0.903 175.256 176.094 0.107 0.000 1.027 235 V CA -0.497 61.887 62.300 0.140 0.000 0.855 235 V CB 1.736 33.606 31.823 0.078 0.000 0.995 235 V HN 0.552 nan 8.190 nan 0.000 0.424 236 L N 3.320 124.619 121.223 0.127 0.000 2.346 236 L HA 0.824 5.166 4.340 0.004 0.000 0.276 236 L C 0.923 177.849 176.870 0.093 0.000 1.006 236 L CA 0.425 55.321 54.840 0.092 0.000 0.817 236 L CB 1.188 43.294 42.059 0.078 0.000 1.272 236 L HN 0.919 nan 8.230 nan 0.000 0.421 237 G N 2.575 111.415 108.800 0.067 0.000 2.272 237 G HA2 -0.091 3.871 3.960 0.004 0.000 0.280 237 G HA3 -0.091 3.871 3.960 0.004 0.000 0.280 237 G C 0.402 175.353 174.900 0.086 0.000 1.067 237 G CA 0.251 45.386 45.100 0.059 0.000 0.902 237 G HN 1.012 nan 8.290 nan 0.000 0.500 238 A N -0.936 121.948 122.820 0.108 0.000 2.386 238 A HA 0.721 5.044 4.320 0.004 0.000 0.248 238 A C 1.314 179.021 177.584 0.204 0.000 1.082 238 A CA 0.931 53.037 52.037 0.115 0.000 0.789 238 A CB 0.519 19.562 19.000 0.072 0.000 1.025 238 A HN 0.336 nan 8.150 nan 0.000 0.490 239 K N -0.328 120.163 120.400 0.152 0.000 2.262 239 K HA 0.067 4.389 4.320 0.004 0.000 0.200 239 K C 0.792 177.543 176.600 0.251 0.000 1.049 239 K CA 1.498 57.891 56.287 0.177 0.000 0.979 239 K CB 0.163 32.718 32.500 0.091 0.000 0.773 239 K HN 0.923 nan 8.250 nan 0.000 0.474 240 T N -3.422 111.187 114.554 0.091 0.000 2.906 240 T HA 0.233 4.585 4.350 0.004 0.000 0.295 240 T C 0.581 174.961 174.700 -0.533 0.000 1.075 240 T CA -0.817 61.171 62.100 -0.187 0.000 1.005 240 T CB 1.713 70.518 68.868 -0.105 0.000 1.136 240 T HN -0.039 nan 8.240 nan 0.000 0.498 241 D N 0.668 120.485 120.400 -0.972 0.000 2.133 241 D HA -0.220 4.422 4.640 0.004 0.000 0.192 241 D C 2.104 178.306 176.300 -0.163 0.000 1.001 241 D CA 1.834 55.448 54.000 -0.644 0.000 0.844 241 D CB 0.009 40.566 40.800 -0.404 0.000 0.944 241 D HN 0.638 nan 8.370 nan 0.000 0.447 242 R N -0.160 120.297 120.500 -0.072 0.000 2.091 242 R HA -0.124 4.219 4.340 0.004 0.000 0.238 242 R C 2.394 178.720 176.300 0.043 0.000 1.136 242 R CA 1.428 57.560 56.100 0.054 0.000 0.959 242 R CB -0.360 29.948 30.300 0.012 0.000 0.856 242 R HN 0.317 nan 8.270 nan 0.000 0.437 243 I N 0.519 121.071 120.570 -0.030 0.000 2.439 243 I HA -0.199 3.974 4.170 0.004 0.000 0.251 243 I C 2.788 178.881 176.117 -0.039 0.000 1.139 243 I CA 0.636 61.923 61.300 -0.021 0.000 1.438 243 I CB -0.321 37.666 38.000 -0.023 0.000 1.085 243 I HN 0.213 nan 8.210 nan 0.000 0.427 244 R N 1.023 121.457 120.500 -0.109 0.000 2.113 244 R HA -0.231 4.111 4.340 0.004 0.000 0.244 244 R C 2.202 178.364 176.300 -0.231 0.000 1.142 244 R CA 2.143 58.120 56.100 -0.204 0.000 0.953 244 R CB -0.382 29.698 30.300 -0.367 0.000 0.860 244 R HN 0.231 nan 8.270 nan 0.000 0.438 245 F N 1.305 121.266 119.950 0.018 0.000 2.219 245 F HA -0.030 4.498 4.527 0.002 0.000 0.294 245 F C 2.296 178.116 175.800 0.034 0.000 1.086 245 F CA 1.464 59.487 58.000 0.038 0.000 1.330 245 F CB -0.611 38.411 39.000 0.037 0.000 1.047 245 F HN 0.253 nan 8.300 nan 0.000 0.495 246 N N 0.006 118.820 118.700 0.189 0.000 2.270 246 N HA -0.137 4.605 4.740 0.004 0.000 0.181 246 N C 1.295 176.841 175.510 0.060 0.000 1.016 246 N CA 1.058 54.176 53.050 0.115 0.000 0.870 246 N CB -0.382 38.152 38.487 0.078 0.000 0.979 246 N HN 0.219 nan 8.380 nan 0.000 0.431 247 E N 1.674 121.883 120.200 0.016 0.000 2.051 247 E HA -0.067 4.285 4.350 0.004 0.000 0.192 247 E C 2.174 178.769 176.600 -0.009 0.000 0.991 247 E CA 0.803 57.176 56.400 -0.046 0.000 0.799 247 E CB -0.401 29.237 29.700 -0.103 0.000 0.748 247 E HN 0.365 nan 8.360 nan 0.000 0.449 248 S N 1.230 116.956 115.700 0.043 0.000 2.359 248 S HA -0.177 4.295 4.470 0.004 0.000 0.224 248 S C 1.844 176.519 174.600 0.125 0.000 1.035 248 S CA 1.082 59.336 58.200 0.090 0.000 1.018 248 S CB -0.186 63.087 63.200 0.122 0.000 0.876 248 S HN 0.272 nan 8.310 nan 0.000 0.448 249 E N 1.294 121.582 120.200 0.146 0.000 2.058 249 E HA -0.233 4.120 4.350 0.004 0.000 0.194 249 E C 2.196 178.883 176.600 0.144 0.000 0.997 249 E CA 1.397 57.889 56.400 0.155 0.000 0.801 249 E CB -0.150 29.638 29.700 0.147 0.000 0.746 249 E HN 0.665 nan 8.360 nan 0.000 0.450 250 K N 0.287 120.751 120.400 0.107 0.000 2.155 250 K HA -0.080 4.243 4.320 0.004 0.000 0.203 250 K C 2.327 179.022 176.600 0.159 0.000 1.052 250 K CA 0.710 57.066 56.287 0.116 0.000 0.948 250 K CB -0.291 32.243 32.500 0.056 0.000 0.728 250 K HN 0.066 nan 8.250 nan 0.000 0.448 251 L N 0.702 121.989 121.223 0.107 0.000 1.994 251 L HA -0.192 4.150 4.340 0.004 0.000 0.208 251 L C 2.408 179.429 176.870 0.251 0.000 1.071 251 L CA 0.781 55.717 54.840 0.161 0.000 0.745 251 L CB -0.452 41.662 42.059 0.092 0.000 0.892 251 L HN 0.186 nan 8.230 nan 0.000 0.431 252 L N -0.521 120.804 121.223 0.171 0.000 2.043 252 L HA -0.247 4.095 4.340 0.004 0.000 0.212 252 L C 2.617 179.603 176.870 0.193 0.000 1.075 252 L CA 2.043 56.950 54.840 0.111 0.000 0.752 252 L CB -1.597 40.573 42.059 0.185 0.000 0.891 252 L HN 0.271 nan 8.230 nan 0.000 0.432 253 T N -2.128 112.592 114.554 0.276 0.000 2.777 253 T HA -0.239 4.113 4.350 0.004 0.000 0.266 253 T C 1.490 176.371 174.700 0.302 0.000 1.040 253 T CA 1.341 63.616 62.100 0.292 0.000 1.141 253 T CB -0.345 68.657 68.868 0.224 0.000 0.868 253 T HN 0.516 nan 8.240 nan 0.000 0.444 254 W N 1.855 123.268 121.300 0.189 0.000 2.335 254 W HA -0.058 4.601 4.660 -0.003 0.000 0.311 254 W C 2.388 179.138 176.519 0.385 0.000 1.213 254 W CA 1.365 58.910 57.345 0.334 0.000 1.274 254 W CB -0.915 28.725 29.460 0.301 0.000 1.148 254 W HN 0.231 nan 8.180 nan 0.000 0.498 255 G N -0.193 108.754 108.800 0.245 0.000 2.446 255 G HA2 -0.314 3.648 3.960 0.004 0.000 0.217 255 G HA3 -0.314 3.648 3.960 0.004 0.000 0.217 255 G C 1.371 176.257 174.900 -0.024 0.000 1.168 255 G CA 1.179 46.268 45.100 -0.018 0.000 0.771 255 G HN 0.265 nan 8.290 nan 0.000 0.551 256 F N 0.566 120.549 119.950 0.054 0.000 2.186 256 F HA 0.120 4.649 4.527 0.003 0.000 0.299 256 F C 2.706 178.426 175.800 -0.133 0.000 1.090 256 F CA 1.048 59.041 58.000 -0.012 0.000 1.307 256 F CB -0.444 38.551 39.000 -0.007 0.000 1.019 256 F HN 0.024 nan 8.300 nan 0.000 0.489 257 R N -0.847 119.603 120.500 -0.084 0.000 2.081 257 R HA -0.151 4.191 4.340 0.004 0.000 0.235 257 R C 1.490 177.383 176.300 -0.678 0.000 1.131 257 R CA 1.781 57.576 56.100 -0.508 0.000 0.960 257 R CB -0.247 29.492 30.300 -0.936 0.000 0.856 257 R HN 0.227 nan 8.270 nan 0.000 0.436 258 F N -2.103 117.668 119.950 -0.300 0.000 2.727 258 F HA 0.310 4.838 4.527 0.002 0.000 0.302 258 F C -0.097 175.211 175.800 -0.819 0.000 1.107 258 F CA -0.303 57.333 58.000 -0.606 0.000 1.277 258 F CB 0.528 38.972 39.000 -0.927 0.000 1.079 258 F HN -0.192 nan 8.300 nan 0.000 0.594 259 F N 0.704 120.588 119.950 -0.110 0.000 2.561 259 F HA 0.457 4.991 4.527 0.010 0.000 0.321 259 F C 0.141 175.916 175.800 -0.041 0.000 1.065 259 F CA -1.338 56.606 58.000 -0.093 0.000 0.934 259 F CB 1.305 40.213 39.000 -0.154 0.000 1.215 259 F HN -0.161 nan 8.300 nan 0.000 0.471 260 E N -0.379 119.920 120.200 0.165 0.000 2.320 260 E HA 0.657 5.010 4.350 0.004 0.000 0.264 260 E C -1.563 175.089 176.600 0.087 0.000 0.923 260 E CA -1.007 55.459 56.400 0.110 0.000 0.796 260 E CB 2.139 31.875 29.700 0.059 0.000 1.262 260 E HN 0.433 nan 8.360 nan 0.000 0.428 261 T N 1.077 115.668 114.554 0.063 0.000 2.792 261 T HA 0.464 4.816 4.350 0.004 0.000 0.280 261 T C -1.034 173.670 174.700 0.007 0.000 0.990 261 T CA -0.569 61.545 62.100 0.023 0.000 0.960 261 T CB 1.437 70.326 68.868 0.036 0.000 0.939 261 T HN 0.387 nan 8.240 nan 0.000 0.439 262 V N 2.765 122.661 119.914 -0.030 0.000 3.141 262 V HA 0.809 4.931 4.120 0.004 0.000 0.312 262 V C -1.007 175.045 176.094 -0.070 0.000 1.157 262 V CA -0.495 61.786 62.300 -0.032 0.000 1.041 262 V CB 2.786 34.596 31.823 -0.023 0.000 1.071 262 V HN 0.889 nan 8.190 nan 0.000 0.441 263 T N 4.842 119.369 114.554 -0.046 0.000 3.209 263 T HA 0.366 4.718 4.350 0.004 0.000 0.366 263 T C -2.119 172.570 174.700 -0.019 0.000 1.293 263 T CA -0.460 61.609 62.100 -0.052 0.000 1.417 263 T CB 1.208 70.062 68.868 -0.024 0.000 1.013 263 T HN 0.749 nan 8.240 nan 0.000 0.572 264 P HA 0.187 nan 4.420 nan 0.000 0.222 264 P C 0.156 177.495 177.300 0.064 0.000 1.153 264 P CA 0.464 63.596 63.100 0.054 0.000 0.798 264 P CB 0.516 32.285 31.700 0.116 0.000 0.796 265 I N 0.387 120.978 120.570 0.034 0.000 2.405 265 I HA 0.245 4.417 4.170 0.004 0.000 0.280 265 I C 0.319 176.442 176.117 0.009 0.000 1.027 265 I CA -0.908 60.396 61.300 0.008 0.000 1.161 265 I CB 1.284 39.236 38.000 -0.079 0.000 1.300 265 I HN -0.271 nan 8.210 nan 0.000 0.463 266 K N 6.984 127.399 120.400 0.025 0.000 2.258 266 K HA 0.259 4.581 4.320 0.004 0.000 0.264 266 K C -2.194 174.417 176.600 0.019 0.000 1.007 266 K CA -1.344 54.955 56.287 0.020 0.000 0.941 266 K CB 0.361 32.878 32.500 0.028 0.000 0.966 266 K HN 0.268 nan 8.250 nan 0.000 0.480 267 P HA -0.117 nan 4.420 nan 0.000 0.265 267 P C -0.780 176.533 177.300 0.023 0.000 1.187 267 P CA 0.449 63.559 63.100 0.016 0.000 0.766 267 P CB 0.358 32.070 31.700 0.019 0.000 0.820 268 D N -2.311 118.102 120.400 0.022 0.000 3.079 268 D HA -0.190 4.453 4.640 0.004 0.000 0.214 268 D C 0.351 176.669 176.300 0.029 0.000 1.145 268 D CA 1.702 55.717 54.000 0.024 0.000 0.958 268 D CB -1.886 38.928 40.800 0.022 0.000 1.117 268 D HN 0.627 nan 8.370 nan 0.000 0.416 269 A N -0.092 122.750 122.820 0.036 0.000 2.303 269 A HA 0.608 4.930 4.320 0.004 0.000 0.317 269 A C 0.532 178.155 177.584 0.066 0.000 1.149 269 A CA -0.110 51.957 52.037 0.051 0.000 0.822 269 A CB 0.968 20.004 19.000 0.060 0.000 1.131 269 A HN -0.008 nan 8.150 nan 0.000 0.493 270 T N 2.158 116.754 114.554 0.070 0.000 2.771 270 T HA 0.325 4.678 4.350 0.004 0.000 0.291 270 T C 0.351 175.136 174.700 0.141 0.000 0.954 270 T CA 0.154 62.297 62.100 0.072 0.000 1.045 270 T CB 0.400 69.283 68.868 0.026 0.000 0.917 270 T HN 0.530 nan 8.240 nan 0.000 0.484 271 F N 4.188 124.105 119.950 -0.054 0.000 2.343 271 F HA 0.350 4.881 4.527 0.007 0.000 0.286 271 F C 0.317 176.042 175.800 -0.125 0.000 1.057 271 F CA 0.043 58.006 58.000 -0.062 0.000 1.365 271 F CB 0.461 39.423 39.000 -0.064 0.000 1.114 271 F HN 0.312 nan 8.300 nan 0.000 0.545 272 V N 0.218 119.958 119.914 -0.290 0.000 2.735 272 V HA 0.417 4.540 4.120 0.004 0.000 0.310 272 V C -0.376 175.581 176.094 -0.228 0.000 1.061 272 V CA -0.862 61.179 62.300 -0.432 0.000 0.913 272 V CB 1.235 32.541 31.823 -0.861 0.000 1.005 272 V HN -0.007 nan 8.190 nan 0.000 0.428 273 T N 4.393 118.844 114.554 -0.172 0.000 2.749 273 T HA 0.475 4.827 4.350 0.004 0.000 0.287 273 T C -0.476 174.157 174.700 -0.111 0.000 0.970 273 T CA -0.352 61.680 62.100 -0.114 0.000 0.980 273 T CB 0.845 69.666 68.868 -0.078 0.000 0.924 273 T HN 0.610 nan 8.240 nan 0.000 0.456 274 Q N 1.940 121.682 119.800 -0.097 0.000 2.365 274 Q HA 0.364 4.707 4.340 0.004 0.000 0.269 274 Q C -0.135 175.822 176.000 -0.072 0.000 1.061 274 Q CA -0.833 54.926 55.803 -0.074 0.000 0.816 274 Q CB 2.671 31.370 28.738 -0.064 0.000 1.325 274 Q HN 0.621 nan 8.270 nan 0.000 0.446 275 R N 0.795 121.247 120.500 -0.080 0.000 2.570 275 R HA 0.265 4.607 4.340 0.004 0.000 0.277 275 R C -0.562 175.656 176.300 -0.137 0.000 1.039 275 R CA -0.004 56.002 56.100 -0.157 0.000 1.065 275 R CB 0.457 30.623 30.300 -0.224 0.000 0.964 275 R HN 0.382 nan 8.270 nan 0.000 0.428 276 V N 5.620 125.416 119.914 -0.196 0.000 2.680 276 V HA 0.534 4.656 4.120 0.004 0.000 0.309 276 V C -1.576 174.371 176.094 -0.246 0.000 1.052 276 V CA -0.910 61.326 62.300 -0.107 0.000 0.908 276 V CB 1.383 33.185 31.823 -0.035 0.000 1.001 276 V HN 0.827 nan 8.190 nan 0.000 0.431 277 W N 6.175 127.341 121.300 -0.223 0.000 2.433 277 W HA 0.733 5.395 4.660 0.003 0.000 0.315 277 W C -0.151 176.200 176.519 -0.281 0.000 1.087 277 W CA -0.478 56.585 57.345 -0.470 0.000 1.205 277 W CB 0.913 29.836 29.460 -0.894 0.000 1.288 277 W HN 0.646 nan 8.180 nan 0.000 0.504 278 F N 0.208 120.270 119.950 0.187 0.000 2.844 278 F HA -0.143 4.386 4.527 0.004 0.000 0.288 278 F C 0.723 176.565 175.800 0.071 0.000 0.732 278 F CA 0.299 58.377 58.000 0.128 0.000 1.378 278 F CB -1.848 37.239 39.000 0.146 0.000 1.597 278 F HN 0.417 nan 8.300 nan 0.000 0.376 279 G N 0.171 109.080 108.800 0.183 0.000 2.597 279 G HA2 0.531 4.493 3.960 0.004 0.000 0.317 279 G HA3 0.531 4.493 3.960 0.004 0.000 0.317 279 G C 0.301 175.239 174.900 0.064 0.000 1.230 279 G CA 0.048 45.211 45.100 0.104 0.000 0.996 279 G HN 0.108 nan 8.290 nan 0.000 0.490 280 D N -1.430 118.995 120.400 0.042 0.000 2.349 280 D HA 0.053 4.695 4.640 0.004 0.000 0.224 280 D C 0.525 176.829 176.300 0.006 0.000 1.029 280 D CA 0.326 54.340 54.000 0.024 0.000 0.879 280 D CB 0.345 41.158 40.800 0.021 0.000 0.906 280 D HN 0.259 nan 8.370 nan 0.000 0.528 281 K N -0.436 119.963 120.400 -0.002 0.000 2.422 281 K HA 0.324 4.646 4.320 0.004 0.000 0.251 281 K C 0.485 177.055 176.600 -0.049 0.000 0.933 281 K CA -0.498 55.775 56.287 -0.023 0.000 0.798 281 K CB 1.673 34.161 32.500 -0.020 0.000 1.238 281 K HN -0.093 nan 8.250 nan 0.000 0.428 282 S N 1.520 117.174 115.700 -0.077 0.000 2.528 282 S HA -0.005 4.467 4.470 0.004 0.000 0.219 282 S C 0.153 174.664 174.600 -0.147 0.000 0.985 282 S CA -0.010 58.109 58.200 -0.136 0.000 0.914 282 S CB -0.209 62.904 63.200 -0.146 0.000 0.776 282 S HN 0.673 nan 8.310 nan 0.000 0.526 283 E N -0.052 120.089 120.200 -0.097 0.000 2.383 283 E HA 0.696 5.048 4.350 0.004 0.000 0.275 283 E C -1.827 174.738 176.600 -0.059 0.000 0.918 283 E CA -1.050 55.298 56.400 -0.087 0.000 0.764 283 E CB 2.011 31.662 29.700 -0.081 0.000 1.252 283 E HN 0.013 nan 8.360 nan 0.000 0.449 284 V N 1.662 121.543 119.914 -0.055 0.000 2.851 284 V HA 0.324 4.447 4.120 0.004 0.000 0.307 284 V C -1.537 174.530 176.094 -0.045 0.000 1.129 284 V CA -0.869 61.407 62.300 -0.039 0.000 0.932 284 V CB 2.103 33.910 31.823 -0.027 0.000 1.024 284 V HN 0.693 nan 8.190 nan 0.000 0.426 285 N N 5.927 124.607 118.700 -0.033 0.000 2.497 285 N HA 0.513 5.256 4.740 0.004 0.000 0.271 285 N C -0.859 174.635 175.510 -0.027 0.000 1.142 285 N CA 0.044 53.075 53.050 -0.032 0.000 0.965 285 N CB 1.309 39.787 38.487 -0.015 0.000 1.077 285 N HN 0.570 nan 8.380 nan 0.000 0.462 286 L N 0.588 121.788 121.223 -0.038 0.000 2.362 286 L HA 0.789 5.131 4.340 0.004 0.000 0.271 286 L C 0.927 177.816 176.870 0.032 0.000 1.002 286 L CA -0.747 54.079 54.840 -0.023 0.000 0.818 286 L CB 2.111 44.125 42.059 -0.074 0.000 1.298 286 L HN 0.564 nan 8.230 nan 0.000 0.420 287 G N 0.161 108.988 108.800 0.046 0.000 2.815 287 G HA2 0.568 4.531 3.960 0.004 0.000 0.305 287 G HA3 0.568 4.531 3.960 0.004 0.000 0.305 287 G C -0.324 174.588 174.900 0.021 0.000 1.277 287 G CA 0.278 45.419 45.100 0.068 0.000 0.795 287 G HN 0.590 nan 8.290 nan 0.000 0.528 288 A N -1.591 121.225 122.820 -0.008 0.000 2.288 288 A HA 0.595 4.918 4.320 0.004 0.000 0.216 288 A C 1.767 179.349 177.584 -0.004 0.000 1.199 288 A CA 1.379 53.407 52.037 -0.016 0.000 0.891 288 A CB -0.740 18.248 19.000 -0.020 0.000 0.923 288 A HN 2.600 nan 8.150 nan 0.000 0.500 289 G N 0.420 109.221 108.800 0.001 0.000 2.583 289 G HA2 -0.364 3.598 3.960 0.004 0.000 0.292 289 G HA3 -0.364 3.598 3.960 0.004 0.000 0.292 289 G C 0.560 175.455 174.900 -0.008 0.000 1.203 289 G CA 0.570 45.670 45.100 0.000 0.000 0.987 289 G HN 0.424 nan 8.290 nan 0.000 0.554 290 E N 1.215 121.402 120.200 -0.021 0.000 2.502 290 E HA 0.326 4.678 4.350 0.004 0.000 0.194 290 E C 2.158 178.722 176.600 -0.061 0.000 1.062 290 E CA 0.493 56.869 56.400 -0.040 0.000 0.867 290 E CB 0.024 29.687 29.700 -0.061 0.000 0.888 290 E HN 0.681 nan 8.360 nan 0.000 0.510 291 A N 0.664 123.458 122.820 -0.043 0.000 2.411 291 A HA 0.206 4.528 4.320 0.004 0.000 0.251 291 A C 1.625 179.191 177.584 -0.031 0.000 1.317 291 A CA 0.207 52.218 52.037 -0.044 0.000 0.904 291 A CB -0.084 18.904 19.000 -0.020 0.000 0.993 291 A HN 0.227 nan 8.150 nan 0.000 0.504 292 G N -0.962 107.813 108.800 -0.041 0.000 3.189 292 G HA2 0.318 4.280 3.960 0.004 0.000 0.225 292 G HA3 0.318 4.280 3.960 0.004 0.000 0.225 292 G C 0.313 175.136 174.900 -0.129 0.000 1.159 292 G CA 0.174 45.261 45.100 -0.022 0.000 0.763 292 G HN 0.363 nan 8.290 nan 0.000 0.549 293 S N -0.447 115.152 115.700 -0.167 0.000 2.565 293 S HA 0.659 5.131 4.470 0.004 0.000 0.290 293 S C -0.321 174.098 174.600 -0.301 0.000 1.150 293 S CA -0.508 57.572 58.200 -0.200 0.000 1.058 293 S CB 2.127 65.255 63.200 -0.120 0.000 1.032 293 S HN 0.567 nan 8.310 nan 0.000 0.510 294 V N 0.222 119.948 119.914 -0.313 0.000 2.925 294 V HA 0.767 4.889 4.120 0.004 0.000 0.311 294 V C -0.617 175.377 176.094 -0.166 0.000 1.104 294 V CA -0.686 61.424 62.300 -0.316 0.000 0.954 294 V CB 1.749 33.258 31.823 -0.523 0.000 1.022 294 V HN 0.688 nan 8.190 nan 0.000 0.427 295 T N 6.423 120.905 114.554 -0.121 0.000 2.756 295 T HA 0.727 5.079 4.350 0.004 0.000 0.290 295 T C -0.090 174.619 174.700 0.014 0.000 0.985 295 T CA -0.149 61.919 62.100 -0.054 0.000 0.955 295 T CB 0.588 69.393 68.868 -0.105 0.000 0.930 295 T HN 0.993 nan 8.240 nan 0.000 0.451 296 I N 0.589 121.218 120.570 0.098 0.000 2.892 296 I HA 0.718 4.890 4.170 0.004 0.000 0.306 296 I C -3.079 173.188 176.117 0.251 0.000 1.078 296 I CA -3.624 57.770 61.300 0.156 0.000 1.032 296 I CB 2.206 40.246 38.000 0.066 0.000 1.229 296 I HN 0.234 nan 8.210 nan 0.000 0.435 297 P HA 0.048 nan 4.420 nan 0.000 0.266 297 P C -0.722 176.542 177.300 -0.060 0.000 1.193 297 P CA 0.052 63.093 63.100 -0.100 0.000 0.770 297 P CB 0.389 32.026 31.700 -0.105 0.000 0.836 298 R N 1.822 122.251 120.500 -0.119 0.000 2.590 298 R HA 0.268 4.610 4.340 0.004 0.000 0.274 298 R C 1.352 177.631 176.300 -0.034 0.000 1.061 298 R CA 1.343 57.410 56.100 -0.055 0.000 1.081 298 R CB -0.350 29.908 30.300 -0.071 0.000 0.984 298 R HN 0.883 nan 8.270 nan 0.000 0.448 299 G N 1.681 110.473 108.800 -0.014 0.000 2.175 299 G HA2 -0.205 3.757 3.960 0.004 0.000 0.244 299 G HA3 -0.205 3.757 3.960 0.004 0.000 0.244 299 G C 0.520 175.422 174.900 0.004 0.000 0.982 299 G CA -0.147 44.950 45.100 -0.006 0.000 0.641 299 G HN 0.550 nan 8.290 nan 0.000 0.527 300 Q N -0.620 119.185 119.800 0.009 0.000 2.217 300 Q HA 0.337 4.679 4.340 0.004 0.000 0.217 300 Q C 2.289 178.305 176.000 0.026 0.000 0.844 300 Q CA 0.045 55.858 55.803 0.018 0.000 0.957 300 Q CB 0.331 29.082 28.738 0.022 0.000 1.127 300 Q HN 0.512 nan 8.270 nan 0.000 0.503 301 L N 1.886 123.123 121.223 0.023 0.000 1.990 301 L HA -0.238 4.105 4.340 0.004 0.000 0.213 301 L C 1.770 178.661 176.870 0.034 0.000 1.072 301 L CA 2.082 56.938 54.840 0.027 0.000 0.755 301 L CB -0.524 41.548 42.059 0.022 0.000 0.889 301 L HN 0.037 nan 8.230 nan 0.000 0.432 302 K N -0.519 119.898 120.400 0.029 0.000 2.148 302 K HA -0.263 4.060 4.320 0.004 0.000 0.213 302 K C 1.530 178.152 176.600 0.037 0.000 1.050 302 K CA 2.154 58.459 56.287 0.030 0.000 0.932 302 K CB -0.486 32.028 32.500 0.023 0.000 0.717 302 K HN 0.559 nan 8.250 nan 0.000 0.462 303 N N 0.181 118.904 118.700 0.039 0.000 2.203 303 N HA 0.032 4.775 4.740 0.004 0.000 0.207 303 N C -0.625 174.920 175.510 0.058 0.000 1.130 303 N CA -0.203 52.873 53.050 0.043 0.000 0.861 303 N CB 0.443 38.952 38.487 0.037 0.000 1.005 303 N HN -0.002 nan 8.380 nan 0.000 0.507 304 L N 1.745 123.008 121.223 0.067 0.000 2.319 304 L HA 0.286 4.628 4.340 0.004 0.000 0.280 304 L C -0.434 176.508 176.870 0.120 0.000 1.099 304 L CA 0.315 55.212 54.840 0.095 0.000 0.828 304 L CB 0.517 42.626 42.059 0.084 0.000 1.150 304 L HN -0.232 nan 8.230 nan 0.000 0.442 305 K N 3.586 124.072 120.400 0.144 0.000 2.482 305 K HA 0.822 5.145 4.320 0.004 0.000 0.251 305 K C -1.358 175.338 176.600 0.160 0.000 0.936 305 K CA -0.237 56.134 56.287 0.139 0.000 0.791 305 K CB 2.060 34.615 32.500 0.092 0.000 1.213 305 K HN 0.668 nan 8.250 nan 0.000 0.428 306 A N 1.892 124.812 122.820 0.167 0.000 2.304 306 A HA 0.764 5.086 4.320 0.004 0.000 0.323 306 A C -0.772 176.905 177.584 0.155 0.000 1.195 306 A CA -0.442 51.632 52.037 0.061 0.000 0.826 306 A CB 1.227 20.233 19.000 0.011 0.000 1.184 306 A HN 0.537 nan 8.150 nan 0.000 0.496 307 S N -0.032 115.689 115.700 0.036 0.000 2.568 307 S HA 0.730 5.202 4.470 0.004 0.000 0.293 307 S C -1.248 173.447 174.600 0.159 0.000 1.089 307 S CA -0.371 57.877 58.200 0.079 0.000 0.945 307 S CB 1.186 64.367 63.200 -0.032 0.000 1.077 307 S HN 0.778 nan 8.310 nan 0.000 0.485 308 Y N -0.452 119.900 120.300 0.087 0.000 2.429 308 Y HA 0.830 5.382 4.550 0.003 0.000 0.342 308 Y C -0.522 175.385 175.900 0.013 0.000 1.004 308 Y CA -0.670 57.477 58.100 0.078 0.000 1.075 308 Y CB 1.331 39.871 38.460 0.133 0.000 1.214 308 Y HN 0.376 nan 8.280 nan 0.000 0.455 309 T N 5.793 120.446 114.554 0.166 0.000 2.881 309 T HA 0.451 4.803 4.350 0.004 0.000 0.291 309 T C -0.641 174.156 174.700 0.162 0.000 0.990 309 T CA -0.670 61.486 62.100 0.093 0.000 0.976 309 T CB 0.694 69.574 68.868 0.020 0.000 0.970 309 T HN 0.652 nan 8.240 nan 0.000 0.438 310 L N 2.734 124.061 121.223 0.174 0.000 2.371 310 L HA 0.351 4.693 4.340 0.004 0.000 0.272 310 L C 2.158 179.068 176.870 0.067 0.000 1.124 310 L CA -0.505 54.410 54.840 0.124 0.000 0.816 310 L CB 0.813 42.949 42.059 0.130 0.000 1.129 310 L HN 0.787 nan 8.230 nan 0.000 0.448 311 T N -1.480 113.104 114.554 0.050 0.000 3.043 311 T HA 0.065 4.418 4.350 0.004 0.000 0.263 311 T C 0.545 175.258 174.700 0.021 0.000 1.094 311 T CA 0.378 62.496 62.100 0.030 0.000 1.127 311 T CB 0.033 68.915 68.868 0.024 0.000 0.905 311 T HN 0.578 nan 8.240 nan 0.000 0.490 312 E N 1.562 121.777 120.200 0.025 0.000 2.212 312 E HA 0.394 4.746 4.350 0.004 0.000 0.268 312 E C -1.795 174.816 176.600 0.018 0.000 0.902 312 E CA -2.431 53.977 56.400 0.013 0.000 0.779 312 E CB 2.053 31.757 29.700 0.007 0.000 1.172 312 E HN -0.017 nan 8.360 nan 0.000 0.409 313 P HA -0.148 nan 4.420 nan 0.000 0.218 313 P C -0.436 176.877 177.300 0.022 0.000 1.149 313 P CA 1.012 64.116 63.100 0.006 0.000 0.817 313 P CB 0.513 32.200 31.700 -0.021 0.000 0.785 314 Q N -1.031 118.768 119.800 -0.002 0.000 2.284 314 Q HA 0.462 4.805 4.340 0.004 0.000 0.269 314 Q C -1.606 174.420 176.000 0.043 0.000 1.026 314 Q CA -0.692 55.129 55.803 0.030 0.000 0.831 314 Q CB 2.013 30.670 28.738 -0.135 0.000 1.322 314 Q HN -0.130 nan 8.270 nan 0.000 0.419 315 L N 2.533 123.852 121.223 0.161 0.000 2.290 315 L HA 0.541 4.883 4.340 0.004 0.000 0.284 315 L C -0.374 176.597 176.870 0.167 0.000 1.078 315 L CA 0.415 55.328 54.840 0.123 0.000 0.815 315 L CB 1.263 43.378 42.059 0.093 0.000 1.162 315 L HN 0.749 nan 8.230 nan 0.000 0.435 316 T N 1.802 116.413 114.554 0.096 0.000 2.841 316 T HA 0.860 5.212 4.350 0.004 0.000 0.283 316 T C -0.031 174.739 174.700 0.116 0.000 1.000 316 T CA -0.739 61.429 62.100 0.114 0.000 0.977 316 T CB 1.516 70.441 68.868 0.096 0.000 0.979 316 T HN 0.757 nan 8.240 nan 0.000 0.446 317 A N 4.074 126.981 122.820 0.144 0.000 2.425 317 A HA 0.644 4.966 4.320 0.004 0.000 0.242 317 A C -2.001 175.659 177.584 0.127 0.000 1.077 317 A CA -1.259 50.852 52.037 0.123 0.000 0.781 317 A CB -0.591 18.486 19.000 0.128 0.000 1.020 317 A HN 0.785 nan 8.150 nan 0.000 0.494 318 P HA 0.506 nan 4.420 nan 0.000 0.281 318 P C -1.312 176.018 177.300 0.051 0.000 1.249 318 P CA -0.331 62.807 63.100 0.064 0.000 0.810 318 P CB 0.948 32.677 31.700 0.049 0.000 1.008 319 L N 2.352 123.599 121.223 0.041 0.000 2.365 319 L HA 0.491 4.834 4.340 0.004 0.000 0.273 319 L C 0.515 177.399 176.870 0.023 0.000 1.000 319 L CA -0.657 54.201 54.840 0.030 0.000 0.819 319 L CB 1.507 43.582 42.059 0.026 0.000 1.284 319 L HN 0.363 nan 8.230 nan 0.000 0.418 320 K N 1.502 121.914 120.400 0.020 0.000 2.203 320 K HA 0.385 4.708 4.320 0.004 0.000 0.251 320 K C -0.375 176.233 176.600 0.013 0.000 0.944 320 K CA -0.905 55.392 56.287 0.016 0.000 0.829 320 K CB 1.780 34.289 32.500 0.016 0.000 1.125 320 K HN 0.339 nan 8.250 nan 0.000 0.430 321 K N 1.015 121.422 120.400 0.012 0.000 2.437 321 K HA -0.077 4.245 4.320 0.004 0.000 0.277 321 K C 0.432 177.038 176.600 0.011 0.000 1.073 321 K CA 1.294 57.587 56.287 0.011 0.000 1.105 321 K CB -0.213 32.294 32.500 0.011 0.000 0.881 321 K HN 0.886 nan 8.250 nan 0.000 0.475 322 G N 2.659 111.465 108.800 0.010 0.000 2.184 322 G HA2 -0.247 3.715 3.960 0.004 0.000 0.206 322 G HA3 -0.247 3.715 3.960 0.004 0.000 0.206 322 G C -0.100 174.805 174.900 0.008 0.000 0.995 322 G CA 0.051 45.156 45.100 0.009 0.000 0.651 322 G HN 0.635 nan 8.290 nan 0.000 0.511 323 Q N 0.555 120.361 119.800 0.010 0.000 2.259 323 Q HA 0.613 4.956 4.340 0.004 0.000 0.246 323 Q C 0.181 176.188 176.000 0.011 0.000 0.920 323 Q CA -0.319 55.491 55.803 0.011 0.000 0.895 323 Q CB 1.843 30.590 28.738 0.014 0.000 1.220 323 Q HN 0.861 nan 8.270 nan 0.000 0.439 324 V N 4.039 123.960 119.914 0.012 0.000 2.483 324 V HA 0.568 4.691 4.120 0.004 0.000 0.295 324 V C -0.209 175.895 176.094 0.018 0.000 1.035 324 V CA -0.023 62.285 62.300 0.014 0.000 0.896 324 V CB 1.412 33.243 31.823 0.012 0.000 0.986 324 V HN 0.775 nan 8.190 nan 0.000 0.447 325 V N 2.866 122.793 119.914 0.022 0.000 3.265 325 V HA 0.921 5.043 4.120 0.004 0.000 0.346 325 V C 0.383 176.500 176.094 0.038 0.000 1.447 325 V CA 0.522 62.838 62.300 0.026 0.000 1.179 325 V CB -0.448 31.387 31.823 0.021 0.000 1.103 325 V HN 1.821 nan 8.190 nan 0.000 0.530 326 G N -0.297 108.528 108.800 0.041 0.000 2.350 326 G HA2 0.448 4.410 3.960 0.004 0.000 0.276 326 G HA3 0.448 4.410 3.960 0.004 0.000 0.276 326 G C -0.986 173.949 174.900 0.058 0.000 1.313 326 G CA 0.214 45.351 45.100 0.062 0.000 0.903 326 G HN 0.409 nan 8.290 nan 0.000 0.490 327 T N 0.644 115.247 114.554 0.081 0.000 3.109 327 T HA 0.518 4.871 4.350 0.004 0.000 0.311 327 T C -0.415 174.319 174.700 0.057 0.000 1.011 327 T CA -0.258 61.873 62.100 0.050 0.000 1.026 327 T CB 0.979 69.869 68.868 0.036 0.000 1.047 327 T HN 0.571 nan 8.240 nan 0.000 0.448 328 I N 3.059 123.617 120.570 -0.020 0.000 2.325 328 I HA 0.317 4.490 4.170 0.004 0.000 0.291 328 I C 0.091 176.044 176.117 -0.274 0.000 1.019 328 I CA -0.403 60.796 61.300 -0.167 0.000 1.302 328 I CB 0.882 38.647 38.000 -0.391 0.000 1.401 328 I HN 0.525 nan 8.210 nan 0.000 0.485 329 D N 6.401 126.648 120.400 -0.256 0.000 2.280 329 D HA 0.376 5.018 4.640 0.004 0.000 0.236 329 D C -1.100 175.007 176.300 -0.322 0.000 1.082 329 D CA -0.238 53.647 54.000 -0.193 0.000 0.834 329 D CB 0.699 41.460 40.800 -0.064 0.000 1.100 329 D HN 0.142 nan 8.370 nan 0.000 0.486 330 F N 2.660 122.619 119.950 0.015 0.000 2.405 330 F HA 0.334 4.864 4.527 0.006 0.000 0.355 330 F C 0.889 176.702 175.800 0.021 0.000 1.121 330 F CA -0.558 57.450 58.000 0.012 0.000 1.112 330 F CB 1.241 40.235 39.000 -0.010 0.000 1.126 330 F HN 0.129 nan 8.300 nan 0.000 0.481 331 Q N 2.953 122.865 119.800 0.186 0.000 2.306 331 Q HA 0.586 4.928 4.340 0.004 0.000 0.265 331 Q C -1.612 174.456 176.000 0.113 0.000 1.022 331 Q CA -1.239 54.634 55.803 0.117 0.000 0.853 331 Q CB 3.048 31.829 28.738 0.072 0.000 1.327 331 Q HN 0.521 nan 8.270 nan 0.000 0.449 332 L N 2.909 124.183 121.223 0.085 0.000 2.404 332 L HA 0.304 4.646 4.340 0.004 0.000 0.272 332 L C -0.644 176.258 176.870 0.053 0.000 0.980 332 L CA 0.256 55.139 54.840 0.071 0.000 0.836 332 L CB 0.985 43.087 42.059 0.070 0.000 1.238 332 L HN 0.814 nan 8.230 nan 0.000 0.408 333 N N 3.383 122.111 118.700 0.047 0.000 2.714 333 N HA -0.212 4.530 4.740 0.004 0.000 0.250 333 N C 0.905 176.435 175.510 0.033 0.000 1.117 333 N CA 0.820 53.892 53.050 0.036 0.000 0.719 333 N CB -1.132 37.374 38.487 0.032 0.000 1.081 333 N HN 1.220 nan 8.380 nan 0.000 0.557 334 G N -0.489 108.334 108.800 0.038 0.000 2.155 334 G HA2 -0.398 3.564 3.960 0.004 0.000 0.257 334 G HA3 -0.398 3.564 3.960 0.004 0.000 0.257 334 G C -0.029 174.890 174.900 0.030 0.000 0.983 334 G CA 0.969 46.088 45.100 0.031 0.000 0.676 334 G HN 0.677 nan 8.290 nan 0.000 0.528 335 K N 0.121 120.543 120.400 0.038 0.000 2.259 335 K HA 0.662 4.984 4.320 0.004 0.000 0.249 335 K C -0.017 176.613 176.600 0.049 0.000 0.942 335 K CA -0.229 56.080 56.287 0.037 0.000 0.816 335 K CB 1.519 34.040 32.500 0.035 0.000 1.155 335 K HN 0.155 nan 8.250 nan 0.000 0.428 336 S N 3.739 119.466 115.700 0.046 0.000 2.430 336 S HA 0.266 4.739 4.470 0.004 0.000 0.289 336 S C 0.754 175.393 174.600 0.066 0.000 1.143 336 S CA -0.725 57.509 58.200 0.056 0.000 1.067 336 S CB 0.026 63.250 63.200 0.040 0.000 0.964 336 S HN 0.614 nan 8.310 nan 0.000 0.485 337 I N 1.452 122.077 120.570 0.092 0.000 4.244 337 I HA 0.633 4.806 4.170 0.004 0.000 0.318 337 I C 0.167 176.340 176.117 0.092 0.000 1.282 337 I CA -0.301 61.050 61.300 0.085 0.000 1.276 337 I CB 0.284 38.334 38.000 0.084 0.000 1.183 337 I HN 0.415 nan 8.210 nan 0.000 0.431 338 E N 0.891 121.182 120.200 0.152 0.000 2.372 338 E HA 0.467 4.819 4.350 0.004 0.000 0.279 338 E C -1.565 175.173 176.600 0.230 0.000 0.946 338 E CA -0.496 56.010 56.400 0.177 0.000 0.769 338 E CB 1.943 31.741 29.700 0.164 0.000 1.230 338 E HN 0.212 nan 8.360 nan 0.000 0.442 339 Q N 2.424 122.317 119.800 0.155 0.000 2.375 339 Q HA 0.645 4.987 4.340 0.004 0.000 0.271 339 Q C -0.674 175.393 176.000 0.111 0.000 1.074 339 Q CA -1.167 54.698 55.803 0.103 0.000 0.808 339 Q CB 2.666 31.431 28.738 0.045 0.000 1.327 339 Q HN 0.213 nan 8.270 nan 0.000 0.441 340 R N 1.195 121.744 120.500 0.082 0.000 2.837 340 R HA 0.533 4.875 4.340 0.004 0.000 0.271 340 R C -2.761 173.555 176.300 0.027 0.000 0.993 340 R CA -2.291 53.856 56.100 0.079 0.000 0.931 340 R CB 1.562 31.963 30.300 0.169 0.000 1.206 340 R HN 0.406 nan 8.270 nan 0.000 0.474 341 P HA 0.069 nan 4.420 nan 0.000 0.271 341 P C -0.493 176.814 177.300 0.013 0.000 1.226 341 P CA -0.418 62.691 63.100 0.015 0.000 0.765 341 P CB 0.385 32.091 31.700 0.009 0.000 0.835 342 L N 6.219 127.455 121.223 0.022 0.000 2.315 342 L HA 0.377 4.719 4.340 0.004 0.000 0.283 342 L C -0.163 176.718 176.870 0.019 0.000 1.089 342 L CA -0.207 54.651 54.840 0.029 0.000 0.833 342 L CB -0.585 41.508 42.059 0.056 0.000 1.170 342 L HN 0.289 nan 8.230 nan 0.000 0.442 343 I N 3.039 123.617 120.570 0.014 0.000 2.603 343 I HA 0.566 4.738 4.170 0.004 0.000 0.300 343 I C -0.585 175.536 176.117 0.007 0.000 1.017 343 I CA -1.106 60.200 61.300 0.010 0.000 1.098 343 I CB 1.916 39.920 38.000 0.008 0.000 1.279 343 I HN 0.178 nan 8.210 nan 0.000 0.437 344 V N 6.597 126.514 119.914 0.006 0.000 2.585 344 V HA 0.039 4.162 4.120 0.004 0.000 0.296 344 V C 1.191 177.288 176.094 0.005 0.000 1.035 344 V CA -0.008 62.294 62.300 0.003 0.000 1.084 344 V CB 1.066 32.892 31.823 0.006 0.000 0.953 344 V HN 0.786 nan 8.190 nan 0.000 0.483 345 M N 3.681 123.283 119.600 0.003 0.000 2.428 345 M HA 0.261 4.743 4.480 0.004 0.000 0.239 345 M C 0.456 176.760 176.300 0.006 0.000 1.121 345 M CA 0.495 55.799 55.300 0.007 0.000 1.019 345 M CB -0.424 32.181 32.600 0.008 0.000 1.485 345 M HN 0.875 nan 8.290 nan 0.000 0.484 346 E N -0.003 120.199 120.200 0.004 0.000 2.352 346 E HA 0.363 4.715 4.350 0.004 0.000 0.280 346 E C -1.350 175.253 176.600 0.006 0.000 0.930 346 E CA -0.733 55.670 56.400 0.005 0.000 0.765 346 E CB 0.684 30.384 29.700 0.001 0.000 1.219 346 E HN 0.074 nan 8.360 nan 0.000 0.434 347 N N 0.682 119.387 118.700 0.009 0.000 2.458 347 N HA 0.239 4.982 4.740 0.004 0.000 0.258 347 N C -0.832 174.685 175.510 0.011 0.000 1.219 347 N CA -0.149 52.908 53.050 0.011 0.000 0.902 347 N CB 1.437 39.931 38.487 0.012 0.000 1.076 347 N HN 0.384 nan 8.380 nan 0.000 0.455 348 V N 0.995 120.919 119.914 0.016 0.000 2.482 348 V HA 0.303 4.425 4.120 0.004 0.000 0.295 348 V C -0.554 175.558 176.094 0.030 0.000 1.026 348 V CA -0.756 61.555 62.300 0.019 0.000 0.856 348 V CB 1.221 33.051 31.823 0.013 0.000 1.001 348 V HN 0.584 nan 8.190 nan 0.000 0.424 349 E N 3.728 123.946 120.200 0.030 0.000 2.349 349 E HA 0.266 4.618 4.350 0.004 0.000 0.265 349 E C -0.204 176.427 176.600 0.052 0.000 1.064 349 E CA -0.494 55.928 56.400 0.036 0.000 0.886 349 E CB 1.380 31.097 29.700 0.028 0.000 1.036 349 E HN 0.785 nan 8.360 nan 0.000 0.413 350 E N 0.797 121.034 120.200 0.061 0.000 2.442 350 E HA 0.018 4.370 4.350 0.004 0.000 0.262 350 E C 0.304 176.944 176.600 0.066 0.000 1.004 350 E CA -0.066 56.384 56.400 0.083 0.000 0.928 350 E CB 0.672 30.418 29.700 0.076 0.000 0.937 350 E HN 0.593 nan 8.360 nan 0.000 0.446 351 G N 1.738 110.588 108.800 0.084 0.000 2.744 351 G HA2 0.345 4.307 3.960 0.004 0.000 0.257 351 G HA3 0.345 4.307 3.960 0.004 0.000 0.257 351 G C 0.078 174.999 174.900 0.035 0.000 1.244 351 G CA 0.139 45.275 45.100 0.060 0.000 0.916 351 G HN 0.572 nan 8.290 nan 0.000 0.564 352 G N 0.000 108.814 108.800 0.024 0.000 5.446 352 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 352 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 352 G CA 0.000 45.107 45.100 0.011 0.000 0.502 352 G HN 0.000 nan 8.290 nan 0.000 0.925