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 2bc2_1_A DATA FIRST_RESID 7 DATA SEQUENCE TVIKNETGTI SISQLNKNVW VHTELGSXXX EAVPSNGLVL NTSKGLVLVD DATA SEQUENCE SSWDDKLTKE LIEMVEKKFQ KRVTDVIITH AHADRIGGIK TLKERGIKAH DATA SEQUENCE STALTAELAK KNGYEEPLGD LQTVTNLKFG NMKVETFYPG KGHTEDNIVV DATA SEQUENCE WLPQYNILVG GXLVKSTSAK DLGNVADAYV NEWSTSIENV LKRYRNINAV DATA SEQUENCE VPGHGEVGDK GLLLHTLDLL K 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.748 174.700 0.080 0.000 1.109 7 T CA 0.000 62.093 62.100 -0.012 0.000 1.349 7 T CB 0.000 68.882 68.868 0.023 0.000 0.612 8 V N 5.928 125.913 119.914 0.120 0.000 2.715 8 V HA 0.777 4.897 4.120 -0.000 0.000 0.310 8 V C -0.107 176.081 176.094 0.157 0.000 1.054 8 V CA -0.934 61.462 62.300 0.161 0.000 0.928 8 V CB 1.855 33.736 31.823 0.096 0.000 1.007 8 V HN 0.907 nan 8.190 nan 0.000 0.437 9 I N 3.432 124.098 120.570 0.160 0.000 2.512 9 I HA 0.572 4.742 4.170 -0.000 0.000 0.287 9 I C -0.690 175.460 176.117 0.055 0.000 1.069 9 I CA -0.282 61.066 61.300 0.080 0.000 1.056 9 I CB 1.413 39.428 38.000 0.026 0.000 1.229 9 I HN 0.664 nan 8.210 nan 0.000 0.429 10 K N 4.858 125.280 120.400 0.036 0.000 2.331 10 K HA 0.516 4.835 4.320 -0.000 0.000 0.238 10 K C -0.992 175.615 176.600 0.012 0.000 1.058 10 K CA -1.043 55.264 56.287 0.032 0.000 0.871 10 K CB 1.242 33.766 32.500 0.040 0.000 1.292 10 K HN 0.649 nan 8.250 nan 0.000 0.470 11 N N 0.405 119.113 118.700 0.015 0.000 2.476 11 N HA 0.078 4.817 4.740 -0.000 0.000 0.276 11 N C 0.395 175.909 175.510 0.007 0.000 1.204 11 N CA -0.404 52.649 53.050 0.005 0.000 0.974 11 N CB 0.600 39.091 38.487 0.007 0.000 1.204 11 N HN 0.407 nan 8.380 nan 0.000 0.543 12 E N -0.205 119.996 120.200 0.002 0.000 2.160 12 E HA -0.156 4.193 4.350 -0.000 0.000 0.195 12 E C 1.412 178.015 176.600 0.005 0.000 0.991 12 E CA 2.076 58.477 56.400 0.002 0.000 0.810 12 E CB -0.711 28.989 29.700 -0.001 0.000 0.742 12 E HN 0.888 nan 8.360 nan 0.000 0.466 13 T N -3.263 111.295 114.554 0.006 0.000 3.023 13 T HA 0.152 4.502 4.350 -0.000 0.000 0.266 13 T C 1.626 176.332 174.700 0.011 0.000 1.093 13 T CA 1.060 63.164 62.100 0.007 0.000 1.129 13 T CB 0.090 68.961 68.868 0.006 0.000 0.899 13 T HN 0.261 nan 8.240 nan 0.000 0.491 14 G N 1.112 109.922 108.800 0.017 0.000 2.179 14 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.260 14 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.260 14 G C 1.075 175.996 174.900 0.035 0.000 0.977 14 G CA 1.098 46.213 45.100 0.025 0.000 0.641 14 G HN 0.933 nan 8.290 nan 0.000 0.533 15 T N -1.578 112.997 114.554 0.034 0.000 2.951 15 T HA 0.378 4.728 4.350 -0.000 0.000 0.268 15 T C 1.151 175.897 174.700 0.077 0.000 1.073 15 T CA 1.196 63.325 62.100 0.047 0.000 1.134 15 T CB 0.281 69.171 68.868 0.037 0.000 0.884 15 T HN 0.546 nan 8.240 nan 0.000 0.479 16 I N 1.346 121.957 120.570 0.068 0.000 2.406 16 I HA 0.520 4.689 4.170 -0.000 0.000 0.290 16 I C -0.488 175.676 176.117 0.078 0.000 0.999 16 I CA -0.795 60.554 61.300 0.082 0.000 1.124 16 I CB 2.038 40.073 38.000 0.059 0.000 1.289 16 I HN 0.107 nan 8.210 nan 0.000 0.441 17 S N 7.178 122.941 115.700 0.106 0.000 2.548 17 S HA 0.773 5.243 4.470 -0.000 0.000 0.286 17 S C -1.040 173.650 174.600 0.150 0.000 1.098 17 S CA -0.482 57.784 58.200 0.109 0.000 0.930 17 S CB 1.435 64.697 63.200 0.104 0.000 1.070 17 S HN 0.468 nan 8.310 nan 0.000 0.480 18 I N 3.085 123.756 120.570 0.169 0.000 2.478 18 I HA 0.383 4.553 4.170 -0.000 0.000 0.287 18 I C -0.628 175.723 176.117 0.391 0.000 1.042 18 I CA -0.350 61.108 61.300 0.263 0.000 1.067 18 I CB 2.312 40.419 38.000 0.179 0.000 1.233 18 I HN 0.495 nan 8.210 nan 0.000 0.431 19 S N 4.912 120.836 115.700 0.374 0.000 2.482 19 S HA 0.379 4.849 4.470 -0.000 0.000 0.303 19 S C -0.625 174.036 174.600 0.101 0.000 1.091 19 S CA -0.641 57.705 58.200 0.243 0.000 1.057 19 S CB 1.880 65.138 63.200 0.097 0.000 1.031 19 S HN 0.600 nan 8.310 nan 0.000 0.485 20 Q N 2.643 122.218 119.800 -0.376 0.000 2.288 20 Q HA 0.354 4.693 4.340 -0.000 0.000 0.258 20 Q C 0.121 175.817 176.000 -0.505 0.000 0.957 20 Q CA -0.220 54.992 55.803 -0.985 0.000 0.919 20 Q CB 0.489 28.247 28.738 -1.633 0.000 1.185 20 Q HN 0.753 nan 8.270 nan 0.000 0.408 21 L N 3.177 124.140 121.223 -0.432 0.000 2.221 21 L HA 0.100 4.440 4.340 -0.000 0.000 0.202 21 L C 0.276 176.973 176.870 -0.288 0.000 1.074 21 L CA 0.780 55.452 54.840 -0.280 0.000 0.795 21 L CB 0.050 41.969 42.059 -0.232 0.000 0.960 21 L HN 0.791 nan 8.230 nan 0.000 0.458 22 N N -2.760 115.723 118.700 -0.362 0.000 3.364 22 N HA 0.085 4.825 4.740 -0.000 0.000 0.294 22 N C 0.282 175.641 175.510 -0.252 0.000 1.562 22 N CA -0.548 52.346 53.050 -0.260 0.000 0.862 22 N CB 0.432 38.799 38.487 -0.200 0.000 1.691 22 N HN -0.157 nan 8.380 nan 0.000 0.572 23 K N -0.813 119.532 120.400 -0.092 0.000 2.071 23 K HA -0.218 4.101 4.320 -0.000 0.000 0.217 23 K C 0.126 176.753 176.600 0.046 0.000 1.054 23 K CA 2.131 58.417 56.287 -0.001 0.000 0.937 23 K CB -0.592 31.953 32.500 0.076 0.000 0.719 23 K HN 0.480 nan 8.250 nan 0.000 0.454 24 N N 0.070 118.778 118.700 0.013 0.000 2.197 24 N HA 0.155 4.895 4.740 -0.000 0.000 0.228 24 N C -1.224 174.291 175.510 0.009 0.000 1.212 24 N CA -0.072 53.016 53.050 0.063 0.000 0.883 24 N CB 1.565 40.096 38.487 0.075 0.000 1.107 24 N HN -0.026 nan 8.380 nan 0.000 0.519 25 V N 1.223 121.046 119.914 -0.152 0.000 2.448 25 V HA 0.498 4.618 4.120 -0.000 0.000 0.295 25 V C -0.981 175.051 176.094 -0.104 0.000 1.025 25 V CA -0.677 61.526 62.300 -0.162 0.000 0.859 25 V CB 1.445 32.997 31.823 -0.453 0.000 0.988 25 V HN 0.060 nan 8.190 nan 0.000 0.431 26 W N 2.499 123.739 121.300 -0.101 0.000 2.962 26 W HA 0.763 5.422 4.660 -0.002 0.000 0.341 26 W C -0.795 175.711 176.519 -0.021 0.000 1.155 26 W CA -0.819 56.513 57.345 -0.021 0.000 1.165 26 W CB 1.856 31.361 29.460 0.075 0.000 1.435 26 W HN 0.261 nan 8.180 nan 0.000 0.546 27 V N 2.001 122.058 119.914 0.239 0.000 2.417 27 V HA 0.293 4.413 4.120 -0.000 0.000 0.291 27 V C -0.448 175.751 176.094 0.175 0.000 1.024 27 V CA -0.933 61.432 62.300 0.109 0.000 0.861 27 V CB 0.774 32.616 31.823 0.032 0.000 0.985 27 V HN 0.574 nan 8.190 nan 0.000 0.436 28 H N 1.305 120.437 119.070 0.102 0.000 2.458 28 H HA 0.806 5.362 4.556 -0.001 0.000 0.330 28 H C -0.587 174.786 175.328 0.076 0.000 1.111 28 H CA -0.586 55.514 56.048 0.087 0.000 1.245 28 H CB 1.468 31.262 29.762 0.054 0.000 1.456 28 H HN 0.479 nan 8.280 nan 0.000 0.488 29 T N 3.844 118.523 114.554 0.208 0.000 2.879 29 T HA 0.365 4.714 4.350 -0.000 0.000 0.290 29 T C -0.854 173.972 174.700 0.210 0.000 0.993 29 T CA -0.872 61.327 62.100 0.166 0.000 0.975 29 T CB 1.260 70.202 68.868 0.124 0.000 0.981 29 T HN 0.696 nan 8.240 nan 0.000 0.439 30 E N 1.875 122.230 120.200 0.258 0.000 2.238 30 E HA 0.580 4.929 4.350 -0.000 0.000 0.267 30 E C -0.895 175.927 176.600 0.371 0.000 0.887 30 E CA -0.677 55.897 56.400 0.291 0.000 0.769 30 E CB 1.759 31.661 29.700 0.336 0.000 1.187 30 E HN 0.440 nan 8.360 nan 0.000 0.416 31 L N 1.868 123.217 121.223 0.210 0.000 2.264 31 L HA 0.584 4.924 4.340 -0.000 0.000 0.289 31 L C 0.498 177.280 176.870 -0.147 0.000 1.044 31 L CA -0.751 54.132 54.840 0.072 0.000 0.807 31 L CB 1.266 43.336 42.059 0.018 0.000 1.192 31 L HN 0.606 nan 8.230 nan 0.000 0.425 32 G N 2.086 110.527 108.800 -0.598 0.000 2.377 32 G HA2 0.436 4.396 3.960 -0.000 0.000 0.316 32 G HA3 0.436 4.396 3.960 -0.000 0.000 0.316 32 G C -0.099 174.406 174.900 -0.657 0.000 1.115 32 G CA -0.210 44.240 45.100 -1.084 0.000 0.952 32 G HN 0.576 nan 8.290 nan 0.000 0.441 38 A N 2.266 125.024 122.820 -0.103 0.000 2.409 38 A HA 0.513 4.833 4.320 -0.000 0.000 0.267 38 A C 0.056 177.558 177.584 -0.136 0.000 1.127 38 A CA -0.202 51.757 52.037 -0.130 0.000 0.795 38 A CB 0.410 19.367 19.000 -0.072 0.000 1.061 38 A HN 0.269 nan 8.150 nan 0.000 0.502 39 V N 6.228 126.001 119.914 -0.235 0.000 2.376 39 V HA 0.380 4.500 4.120 -0.000 0.000 0.287 39 V C -2.169 173.945 176.094 0.033 0.000 1.015 39 V CA -1.492 60.703 62.300 -0.176 0.000 0.834 39 V CB 1.492 33.118 31.823 -0.328 0.000 1.001 39 V HN 0.870 nan 8.190 nan 0.000 0.428 40 P HA 0.318 nan 4.420 nan 0.000 0.276 40 P C -0.535 177.011 177.300 0.410 0.000 1.244 40 P CA -0.200 63.076 63.100 0.292 0.000 0.801 40 P CB 1.747 33.557 31.700 0.184 0.000 1.006 41 S N 1.347 117.255 115.700 0.347 0.000 2.572 41 S HA 0.407 4.876 4.470 -0.000 0.000 0.274 41 S C -0.910 173.723 174.600 0.054 0.000 1.150 41 S CA -0.710 57.572 58.200 0.136 0.000 0.944 41 S CB 0.357 63.425 63.200 -0.220 0.000 1.071 41 S HN 0.301 nan 8.310 nan 0.000 0.479 42 N N 1.700 120.397 118.700 -0.004 0.000 2.466 42 N HA 0.789 5.529 4.740 -0.000 0.000 0.294 42 N C 0.093 175.427 175.510 -0.294 0.000 1.129 42 N CA -0.232 52.747 53.050 -0.118 0.000 0.931 42 N CB 1.753 40.206 38.487 -0.057 0.000 1.193 42 N HN 0.825 nan 8.380 nan 0.000 0.500 43 G N -0.331 108.094 108.800 -0.624 0.000 2.645 43 G HA2 0.632 4.592 3.960 -0.000 0.000 0.292 43 G HA3 0.632 4.592 3.960 -0.000 0.000 0.292 43 G C -1.581 172.993 174.900 -0.543 0.000 1.415 43 G CA -0.506 44.149 45.100 -0.742 0.000 0.785 43 G HN 0.332 nan 8.290 nan 0.000 0.483 44 L N -0.289 120.836 121.223 -0.163 0.000 2.341 44 L HA 0.718 5.057 4.340 -0.000 0.000 0.267 44 L C -0.691 176.282 176.870 0.172 0.000 1.009 44 L CA -1.206 53.644 54.840 0.017 0.000 0.819 44 L CB 2.375 44.425 42.059 -0.015 0.000 1.323 44 L HN 0.254 nan 8.230 nan 0.000 0.425 45 V N 3.605 123.609 119.914 0.150 0.000 2.407 45 V HA 0.412 4.531 4.120 -0.000 0.000 0.291 45 V C -0.271 175.810 176.094 -0.022 0.000 1.018 45 V CA -0.414 61.922 62.300 0.059 0.000 0.842 45 V CB 1.792 33.647 31.823 0.053 0.000 0.996 45 V HN 0.465 nan 8.190 nan 0.000 0.426 46 L N 4.185 125.338 121.223 -0.117 0.000 2.280 46 L HA 0.539 4.879 4.340 -0.000 0.000 0.287 46 L C 0.013 176.741 176.870 -0.235 0.000 1.023 46 L CA -0.465 54.297 54.840 -0.131 0.000 0.819 46 L CB 1.410 43.405 42.059 -0.106 0.000 1.212 46 L HN 0.524 nan 8.230 nan 0.000 0.420 47 N N 2.608 121.147 118.700 -0.268 0.000 2.469 47 N HA 0.191 4.931 4.740 -0.000 0.000 0.239 47 N C -0.317 175.107 175.510 -0.144 0.000 1.053 47 N CA -0.149 52.673 53.050 -0.380 0.000 0.937 47 N CB 0.852 39.005 38.487 -0.557 0.000 1.163 47 N HN 0.715 nan 8.380 nan 0.000 0.509 48 T N -0.411 114.080 114.554 -0.105 0.000 2.949 48 T HA 0.309 4.659 4.350 -0.000 0.000 0.287 48 T C 1.343 176.046 174.700 0.005 0.000 1.034 48 T CA -0.284 61.811 62.100 -0.008 0.000 1.018 48 T CB 0.763 69.663 68.868 0.052 0.000 1.135 48 T HN 0.308 nan 8.240 nan 0.000 0.532 49 S N 0.003 115.724 115.700 0.035 0.000 2.474 49 S HA 0.007 4.477 4.470 -0.000 0.000 0.235 49 S C 1.060 175.681 174.600 0.036 0.000 0.997 49 S CA 0.399 58.620 58.200 0.035 0.000 0.949 49 S CB -0.539 62.684 63.200 0.038 0.000 0.766 49 S HN 0.780 nan 8.310 nan 0.000 0.517 50 K N 1.143 121.571 120.400 0.046 0.000 2.537 50 K HA 0.480 4.800 4.320 -0.000 0.000 0.206 50 K C 0.453 177.075 176.600 0.036 0.000 1.041 50 K CA 0.105 56.423 56.287 0.051 0.000 1.090 50 K CB 0.904 33.450 32.500 0.078 0.000 0.833 50 K HN 0.464 nan 8.250 nan 0.000 0.493 51 G N 0.875 109.676 108.800 0.003 0.000 2.343 51 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.465 51 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.465 51 G C -1.566 173.276 174.900 -0.097 0.000 1.282 51 G CA -1.170 43.911 45.100 -0.032 0.000 0.996 51 G HN 0.027 nan 8.290 nan 0.000 0.521 52 L N -0.232 120.914 121.223 -0.127 0.000 2.325 52 L HA 0.714 5.054 4.340 -0.000 0.000 0.279 52 L C 0.139 176.874 176.870 -0.226 0.000 1.054 52 L CA -1.117 53.603 54.840 -0.199 0.000 0.804 52 L CB 1.676 43.627 42.059 -0.179 0.000 1.200 52 L HN 0.432 nan 8.230 nan 0.000 0.436 53 V N 4.378 124.124 119.914 -0.280 0.000 2.588 53 V HA 0.473 4.593 4.120 -0.000 0.000 0.304 53 V C -0.074 175.892 176.094 -0.213 0.000 1.042 53 V CA -0.485 61.600 62.300 -0.358 0.000 0.877 53 V CB 2.074 33.481 31.823 -0.693 0.000 0.996 53 V HN 0.514 nan 8.190 nan 0.000 0.425 54 L N 4.327 125.463 121.223 -0.146 0.000 2.334 54 L HA 0.688 5.028 4.340 -0.000 0.000 0.273 54 L C -0.660 176.209 176.870 -0.001 0.000 1.013 54 L CA -1.028 53.789 54.840 -0.039 0.000 0.816 54 L CB 2.179 44.216 42.059 -0.036 0.000 1.278 54 L HN 0.311 nan 8.230 nan 0.000 0.431 55 V N 1.802 121.753 119.914 0.061 0.000 2.313 55 V HA 0.342 4.462 4.120 -0.000 0.000 0.278 55 V C -0.820 175.325 176.094 0.085 0.000 1.017 55 V CA -0.351 61.976 62.300 0.045 0.000 0.823 55 V CB 0.722 32.556 31.823 0.019 0.000 1.010 55 V HN 0.813 nan 8.190 nan 0.000 0.443 56 D N 2.390 122.825 120.400 0.057 0.000 10.707 56 D HA -0.137 4.503 4.640 -0.000 0.000 0.329 56 D C 0.413 176.766 176.300 0.089 0.000 3.123 56 D CA 1.019 55.039 54.000 0.033 0.000 2.734 56 D CB 0.018 40.807 40.800 -0.019 0.000 1.209 56 D HN 0.751 nan 8.370 nan 0.000 0.938 57 S N 0.476 116.163 115.700 -0.022 0.000 2.713 57 S HA 0.728 5.197 4.470 -0.000 0.000 0.213 57 S C 0.518 175.091 174.600 -0.044 0.000 1.176 57 S CA 0.550 58.715 58.200 -0.058 0.000 1.256 57 S CB 1.618 64.765 63.200 -0.089 0.000 0.951 57 S HN 0.639 nan 8.310 nan 0.000 0.506 58 S N -2.020 113.628 115.700 -0.086 0.000 2.720 58 S HA 0.439 4.908 4.470 -0.000 0.000 0.287 58 S C 0.001 174.544 174.600 -0.094 0.000 1.168 58 S CA -0.673 57.470 58.200 -0.096 0.000 0.832 58 S CB -0.030 63.190 63.200 0.034 0.000 1.166 58 S HN 0.673 nan 8.310 nan 0.000 0.493 59 W N 1.926 123.240 121.300 0.024 0.000 2.290 59 W HA -0.131 4.529 4.660 -0.000 0.000 0.311 59 W C 0.877 177.418 176.519 0.036 0.000 1.238 59 W CA 1.783 59.144 57.345 0.028 0.000 1.255 59 W CB -0.291 29.189 29.460 0.033 0.000 1.145 59 W HN 0.801 nan 8.180 nan 0.000 0.506 60 D N -4.343 116.205 120.400 0.247 0.000 2.812 60 D HA 0.074 4.714 4.640 -0.000 0.000 0.318 60 D C 0.355 176.716 176.300 0.101 0.000 1.234 60 D CA -0.537 53.562 54.000 0.166 0.000 0.989 60 D CB 0.076 40.971 40.800 0.159 0.000 1.442 60 D HN -0.312 nan 8.370 nan 0.000 0.537 61 D N -0.734 119.715 120.400 0.082 0.000 2.183 61 D HA -0.101 4.539 4.640 -0.000 0.000 0.203 61 D C 1.509 177.833 176.300 0.039 0.000 0.969 61 D CA 0.853 54.883 54.000 0.050 0.000 0.842 61 D CB 0.199 41.026 40.800 0.046 0.000 0.957 61 D HN 0.419 nan 8.370 nan 0.000 0.484 62 K N 0.881 121.310 120.400 0.048 0.000 2.025 62 K HA -0.081 4.239 4.320 -0.000 0.000 0.207 62 K C 2.299 178.922 176.600 0.038 0.000 1.049 62 K CA 0.652 56.961 56.287 0.037 0.000 0.933 62 K CB -0.072 32.450 32.500 0.037 0.000 0.714 62 K HN 0.062 nan 8.250 nan 0.000 0.438 63 L N 0.477 121.738 121.223 0.064 0.000 2.056 63 L HA -0.151 4.188 4.340 -0.000 0.000 0.207 63 L C 2.452 179.344 176.870 0.036 0.000 1.078 63 L CA 1.477 56.362 54.840 0.074 0.000 0.749 63 L CB -0.528 41.621 42.059 0.150 0.000 0.901 63 L HN 0.293 nan 8.230 nan 0.000 0.433 64 T N -0.617 113.952 114.554 0.024 0.000 2.708 64 T HA -0.245 4.104 4.350 -0.000 0.000 0.266 64 T C 1.907 176.585 174.700 -0.036 0.000 1.037 64 T CA 1.508 63.594 62.100 -0.023 0.000 1.146 64 T CB -0.097 68.756 68.868 -0.024 0.000 0.865 64 T HN 0.236 nan 8.240 nan 0.000 0.435 65 K N 0.965 121.356 120.400 -0.016 0.000 2.057 65 K HA -0.146 4.174 4.320 -0.000 0.000 0.207 65 K C 2.353 178.938 176.600 -0.025 0.000 1.049 65 K CA 1.560 57.835 56.287 -0.020 0.000 0.931 65 K CB -0.099 32.397 32.500 -0.008 0.000 0.714 65 K HN 0.386 nan 8.250 nan 0.000 0.440 66 E N 0.393 120.584 120.200 -0.015 0.000 2.077 66 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 66 E C 2.066 178.647 176.600 -0.032 0.000 0.989 66 E CA 1.041 57.431 56.400 -0.016 0.000 0.800 66 E CB -0.065 29.635 29.700 0.000 0.000 0.746 66 E HN 0.267 nan 8.360 nan 0.000 0.452 67 L N 1.075 122.271 121.223 -0.045 0.000 1.994 67 L HA -0.167 4.172 4.340 -0.000 0.000 0.208 67 L C 2.109 178.922 176.870 -0.095 0.000 1.071 67 L CA 1.684 56.474 54.840 -0.084 0.000 0.745 67 L CB -0.492 41.477 42.059 -0.149 0.000 0.892 67 L HN 0.219 nan 8.230 nan 0.000 0.431 68 I N -0.349 120.167 120.570 -0.091 0.000 2.163 68 I HA -0.262 3.908 4.170 -0.000 0.000 0.243 68 I C 2.486 178.571 176.117 -0.055 0.000 1.085 68 I CA 1.230 62.484 61.300 -0.077 0.000 1.347 68 I CB -0.525 37.436 38.000 -0.066 0.000 1.044 68 I HN 0.340 nan 8.210 nan 0.000 0.408 69 E N 0.331 120.503 120.200 -0.047 0.000 2.085 69 E HA -0.282 4.068 4.350 -0.000 0.000 0.194 69 E C 2.087 178.656 176.600 -0.052 0.000 0.994 69 E CA 1.479 57.855 56.400 -0.041 0.000 0.801 69 E CB -0.351 29.329 29.700 -0.034 0.000 0.743 69 E HN 0.537 nan 8.360 nan 0.000 0.453 70 M N 0.854 120.419 119.600 -0.059 0.000 2.067 70 M HA -0.177 4.303 4.480 -0.000 0.000 0.260 70 M C 2.412 178.647 176.300 -0.108 0.000 1.069 70 M CA 1.831 57.083 55.300 -0.080 0.000 1.117 70 M CB -0.060 32.498 32.600 -0.070 0.000 1.334 70 M HN 0.080 nan 8.290 nan 0.000 0.407 71 V N -1.851 118.020 119.914 -0.072 0.000 2.427 71 V HA -0.174 3.946 4.120 -0.000 0.000 0.248 71 V C 1.695 177.824 176.094 0.058 0.000 1.051 71 V CA 1.981 64.280 62.300 -0.002 0.000 1.048 71 V CB -1.292 30.574 31.823 0.072 0.000 0.666 71 V HN 0.548 nan 8.190 nan 0.000 0.456 72 E N 0.827 121.031 120.200 0.007 0.000 2.106 72 E HA -0.215 4.134 4.350 -0.000 0.000 0.192 72 E C 2.237 178.825 176.600 -0.020 0.000 0.984 72 E CA 1.501 57.908 56.400 0.012 0.000 0.806 72 E CB -0.177 29.516 29.700 -0.011 0.000 0.750 72 E HN 0.729 nan 8.360 nan 0.000 0.458 73 K N 1.505 121.868 120.400 -0.062 0.000 2.103 73 K HA -0.198 4.122 4.320 -0.000 0.000 0.204 73 K C 2.144 178.655 176.600 -0.148 0.000 1.052 73 K CA 1.262 57.498 56.287 -0.085 0.000 0.945 73 K CB 0.087 32.536 32.500 -0.085 0.000 0.722 73 K HN -0.169 nan 8.250 nan 0.000 0.443 74 K N 0.505 120.754 120.400 -0.252 0.000 1.985 74 K HA -0.122 4.198 4.320 -0.000 0.000 0.210 74 K C 1.486 177.747 176.600 -0.566 0.000 1.047 74 K CA 1.848 57.831 56.287 -0.507 0.000 0.932 74 K CB -0.331 31.672 32.500 -0.829 0.000 0.716 74 K HN 0.172 nan 8.250 nan 0.000 0.439 75 F N 1.040 120.903 119.950 -0.145 0.000 2.765 75 F HA 0.237 4.765 4.527 0.001 0.000 0.302 75 F C 0.164 175.924 175.800 -0.067 0.000 1.111 75 F CA -0.007 57.928 58.000 -0.109 0.000 1.359 75 F CB 0.138 39.058 39.000 -0.133 0.000 1.097 75 F HN 0.025 nan 8.300 nan 0.000 0.577 76 Q N 1.243 121.075 119.800 0.053 0.000 2.468 76 Q HA -0.229 4.111 4.340 -0.000 0.000 0.289 76 Q C -0.344 175.684 176.000 0.046 0.000 1.299 76 Q CA 1.002 56.823 55.803 0.030 0.000 0.838 76 Q CB -1.828 26.920 28.738 0.016 0.000 1.195 76 Q HN 0.693 nan 8.270 nan 0.000 0.456 77 K N -1.787 118.647 120.400 0.057 0.000 2.548 77 K HA 0.660 4.979 4.320 -0.000 0.000 0.282 77 K C -0.439 176.170 176.600 0.015 0.000 1.006 77 K CA -1.212 55.095 56.287 0.034 0.000 0.892 77 K CB 1.959 34.479 32.500 0.034 0.000 1.499 77 K HN 0.060 nan 8.250 nan 0.000 0.433 78 R N 1.268 121.768 120.500 0.000 0.000 2.390 78 R HA 0.233 4.573 4.340 -0.000 0.000 0.291 78 R C -0.917 175.364 176.300 -0.032 0.000 1.070 78 R CA -0.508 55.585 56.100 -0.012 0.000 1.014 78 R CB 1.094 31.390 30.300 -0.006 0.000 1.007 78 R HN 0.451 nan 8.270 nan 0.000 0.466 79 V N 5.044 124.933 119.914 -0.043 0.000 2.427 79 V HA 0.022 4.142 4.120 -0.000 0.000 0.268 79 V C 1.412 177.471 176.094 -0.058 0.000 1.046 79 V CA 0.284 62.542 62.300 -0.070 0.000 0.970 79 V CB 1.029 32.807 31.823 -0.075 0.000 1.001 79 V HN 1.080 nan 8.190 nan 0.000 0.476 80 T N 0.934 115.447 114.554 -0.068 0.000 3.033 80 T HA 0.168 4.517 4.350 -0.000 0.000 0.248 80 T C 0.246 174.935 174.700 -0.017 0.000 1.040 80 T CA 0.174 62.257 62.100 -0.028 0.000 1.133 80 T CB 0.224 69.096 68.868 0.006 0.000 0.895 80 T HN 0.598 nan 8.240 nan 0.000 0.465 81 D N -0.449 119.906 120.400 -0.076 0.000 2.581 81 D HA 0.698 5.338 4.640 -0.000 0.000 0.232 81 D C -1.651 174.618 176.300 -0.051 0.000 1.143 81 D CA -0.557 53.442 54.000 -0.002 0.000 0.881 81 D CB 2.766 43.619 40.800 0.089 0.000 1.500 81 D HN 0.089 nan 8.370 nan 0.000 0.458 82 V N 1.347 121.295 119.914 0.057 0.000 2.733 82 V HA 0.417 4.536 4.120 -0.000 0.000 0.306 82 V C -0.761 175.405 176.094 0.120 0.000 1.084 82 V CA -0.669 61.647 62.300 0.028 0.000 0.905 82 V CB 1.866 33.678 31.823 -0.017 0.000 1.010 82 V HN 0.481 nan 8.190 nan 0.000 0.424 83 I N 5.384 126.006 120.570 0.087 0.000 2.321 83 I HA 0.406 4.576 4.170 -0.000 0.000 0.291 83 I C -0.617 175.533 176.117 0.055 0.000 0.998 83 I CA -0.505 60.862 61.300 0.112 0.000 1.227 83 I CB 1.373 39.430 38.000 0.095 0.000 1.368 83 I HN 0.341 nan 8.210 nan 0.000 0.466 84 I N 6.034 126.629 120.570 0.041 0.000 2.312 84 I HA 0.088 4.258 4.170 -0.000 0.000 0.291 84 I C 1.574 177.692 176.117 0.001 0.000 1.031 84 I CA -0.083 61.206 61.300 -0.017 0.000 1.293 84 I CB 1.103 39.072 38.000 -0.052 0.000 1.403 84 I HN 0.649 nan 8.210 nan 0.000 0.484 85 T N 2.658 117.210 114.554 -0.003 0.000 3.043 85 T HA 0.019 4.368 4.350 -0.000 0.000 0.263 85 T C 0.571 175.355 174.700 0.139 0.000 1.094 85 T CA 0.835 62.978 62.100 0.071 0.000 1.127 85 T CB -0.086 68.844 68.868 0.105 0.000 0.905 85 T HN 0.751 nan 8.240 nan 0.000 0.490 86 H N -1.980 117.057 119.070 -0.056 0.000 2.987 86 H HA 0.536 5.091 4.556 -0.001 0.000 0.316 86 H C -0.968 174.284 175.328 -0.126 0.000 1.380 86 H CA -0.536 55.454 56.048 -0.097 0.000 1.160 86 H CB 1.130 30.824 29.762 -0.114 0.000 1.865 86 H HN 0.046 nan 8.280 nan 0.000 0.521 87 A N 1.925 124.684 122.820 -0.102 0.000 2.728 87 A HA 0.167 4.487 4.320 -0.000 0.000 0.258 87 A C -0.270 177.304 177.584 -0.017 0.000 1.454 87 A CA -0.090 51.882 52.037 -0.107 0.000 1.146 87 A CB -1.473 17.535 19.000 0.013 0.000 0.985 87 A HN 0.623 nan 8.150 nan 0.000 0.603 88 H N -1.965 116.978 119.070 -0.212 0.000 2.616 88 H HA 0.479 5.035 4.556 -0.001 0.000 0.353 88 H C 1.528 176.701 175.328 -0.258 0.000 1.170 88 H CA -0.629 55.375 56.048 -0.073 0.000 1.212 88 H CB 1.814 31.664 29.762 0.146 0.000 1.653 88 H HN 0.295 nan 8.280 nan 0.000 0.537 89 A N 1.405 124.275 122.820 0.083 0.000 1.915 89 A HA -0.301 4.019 4.320 -0.000 0.000 0.220 89 A C 1.892 179.362 177.584 -0.190 0.000 1.198 89 A CA 2.349 54.405 52.037 0.030 0.000 0.647 89 A CB -0.670 18.523 19.000 0.322 0.000 0.825 89 A HN 0.941 nan 8.150 nan 0.000 0.456 90 D N -1.277 118.871 120.400 -0.420 0.000 2.309 90 D HA -0.167 4.473 4.640 -0.000 0.000 0.212 90 D C 1.700 177.644 176.300 -0.593 0.000 0.968 90 D CA 1.082 54.486 54.000 -0.994 0.000 0.882 90 D CB -0.309 39.613 40.800 -1.464 0.000 0.918 90 D HN 0.431 nan 8.370 nan 0.000 0.503 91 R N -0.119 120.108 120.500 -0.454 0.000 2.142 91 R HA 0.328 4.667 4.340 -0.000 0.000 0.204 91 R C 2.000 178.112 176.300 -0.314 0.000 1.059 91 R CA 0.044 55.914 56.100 -0.382 0.000 1.055 91 R CB -0.070 29.913 30.300 -0.529 0.000 0.976 91 R HN 0.257 nan 8.270 nan 0.000 0.483 92 I N 0.835 121.168 120.570 -0.394 0.000 4.081 92 I HA 0.165 4.335 4.170 -0.000 0.000 0.333 92 I C 1.263 177.110 176.117 -0.450 0.000 1.413 92 I CA -0.001 61.057 61.300 -0.403 0.000 1.110 92 I CB 0.368 38.083 38.000 -0.475 0.000 1.082 92 I HN 0.135 nan 8.210 nan 0.000 0.402 93 G N 0.583 109.178 108.800 -0.341 0.000 2.450 93 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.220 93 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.220 93 G C 1.317 176.211 174.900 -0.009 0.000 1.130 93 G CA 0.787 45.814 45.100 -0.121 0.000 0.760 93 G HN 0.517 nan 8.290 nan 0.000 0.557 94 G N -0.052 108.719 108.800 -0.048 0.000 3.609 94 G HA2 0.287 4.247 3.960 -0.000 0.000 0.280 94 G HA3 0.287 4.247 3.960 -0.000 0.000 0.280 94 G C 1.161 176.048 174.900 -0.023 0.000 1.155 94 G CA -0.005 45.088 45.100 -0.013 0.000 0.876 94 G HN 0.281 nan 8.290 nan 0.000 0.535 95 I N 0.695 121.247 120.570 -0.030 0.000 2.208 95 I HA -0.133 4.037 4.170 -0.000 0.000 0.245 95 I C 2.487 178.605 176.117 0.003 0.000 1.097 95 I CA 1.705 62.991 61.300 -0.023 0.000 1.363 95 I CB 0.065 38.054 38.000 -0.019 0.000 1.051 95 I HN 0.216 nan 8.210 nan 0.000 0.413 96 K N -0.523 119.894 120.400 0.029 0.000 2.057 96 K HA -0.186 4.134 4.320 -0.000 0.000 0.207 96 K C 1.941 178.546 176.600 0.009 0.000 1.049 96 K CA 2.021 58.323 56.287 0.026 0.000 0.931 96 K CB -0.278 32.247 32.500 0.040 0.000 0.714 96 K HN 0.390 nan 8.250 nan 0.000 0.440 97 T N 2.058 116.615 114.554 0.005 0.000 2.746 97 T HA -0.099 4.251 4.350 -0.000 0.000 0.267 97 T C 1.793 176.482 174.700 -0.017 0.000 1.039 97 T CA 1.323 63.420 62.100 -0.006 0.000 1.142 97 T CB -0.110 68.752 68.868 -0.009 0.000 0.866 97 T HN 0.165 nan 8.240 nan 0.000 0.444 98 L N 0.576 121.785 121.223 -0.025 0.000 1.994 98 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 98 L C 2.650 179.502 176.870 -0.030 0.000 1.071 98 L CA 1.544 56.363 54.840 -0.035 0.000 0.745 98 L CB -0.588 41.444 42.059 -0.045 0.000 0.892 98 L HN 0.236 nan 8.230 nan 0.000 0.431 99 K N 0.337 120.723 120.400 -0.023 0.000 2.147 99 K HA -0.202 4.118 4.320 -0.000 0.000 0.205 99 K C 1.922 178.513 176.600 -0.014 0.000 1.049 99 K CA 1.646 57.921 56.287 -0.020 0.000 0.936 99 K CB -0.165 32.327 32.500 -0.013 0.000 0.722 99 K HN 0.522 nan 8.250 nan 0.000 0.446 100 E N 1.111 121.305 120.200 -0.010 0.000 2.358 100 E HA -0.137 4.213 4.350 -0.000 0.000 0.195 100 E C 1.353 177.946 176.600 -0.010 0.000 1.010 100 E CA 0.633 57.028 56.400 -0.008 0.000 0.856 100 E CB 0.072 29.770 29.700 -0.004 0.000 0.795 100 E HN 0.198 nan 8.360 nan 0.000 0.504 101 R N 0.032 120.523 120.500 -0.015 0.000 2.427 101 R HA 0.175 4.515 4.340 -0.000 0.000 0.262 101 R C 0.724 177.014 176.300 -0.017 0.000 0.943 101 R CA 0.373 56.463 56.100 -0.016 0.000 1.081 101 R CB 0.772 31.059 30.300 -0.021 0.000 1.166 101 R HN 0.325 nan 8.270 nan 0.000 0.534 102 G N 1.841 110.631 108.800 -0.017 0.000 2.179 102 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.257 102 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.257 102 G C 0.128 175.015 174.900 -0.022 0.000 1.010 102 G CA -0.033 45.057 45.100 -0.017 0.000 0.736 102 G HN 0.285 nan 8.290 nan 0.000 0.513 103 I N 0.581 121.132 120.570 -0.031 0.000 2.352 103 I HA 0.205 4.374 4.170 -0.000 0.000 0.290 103 I C 0.808 176.888 176.117 -0.062 0.000 1.036 103 I CA -0.417 60.859 61.300 -0.040 0.000 1.336 103 I CB 0.948 38.921 38.000 -0.045 0.000 1.407 103 I HN -0.020 nan 8.210 nan 0.000 0.497 104 K N 5.979 126.334 120.400 -0.075 0.000 2.378 104 K HA 0.345 4.665 4.320 -0.000 0.000 0.288 104 K C 0.010 176.455 176.600 -0.259 0.000 1.057 104 K CA -0.260 55.916 56.287 -0.185 0.000 0.971 104 K CB 0.706 33.078 32.500 -0.212 0.000 0.975 104 K HN 0.694 nan 8.250 nan 0.000 0.475 105 A N 5.466 128.148 122.820 -0.229 0.000 2.650 105 A HA 0.137 4.457 4.320 -0.000 0.000 0.320 105 A C -0.466 177.012 177.584 -0.176 0.000 1.466 105 A CA -0.696 51.251 52.037 -0.150 0.000 1.099 105 A CB -0.093 18.855 19.000 -0.087 0.000 1.136 105 A HN 0.647 nan 8.150 nan 0.000 0.532 106 H N 1.545 120.628 119.070 0.020 0.000 2.629 106 H HA 0.489 5.045 4.556 -0.001 0.000 0.357 106 H C 0.504 175.843 175.328 0.018 0.000 1.121 106 H CA 1.102 57.170 56.048 0.035 0.000 1.406 106 H CB 1.318 31.125 29.762 0.074 0.000 1.456 106 H HN 0.819 nan 8.280 nan 0.000 0.579 107 S N 0.718 116.494 115.700 0.127 0.000 2.595 107 S HA 0.212 4.681 4.470 -0.000 0.000 0.270 107 S C -0.255 174.368 174.600 0.039 0.000 1.145 107 S CA -0.816 57.421 58.200 0.061 0.000 0.825 107 S CB 1.043 64.252 63.200 0.014 0.000 1.107 107 S HN 0.701 nan 8.310 nan 0.000 0.461 108 T N -0.506 114.049 114.554 0.000 0.000 2.788 108 T HA 0.659 5.009 4.350 -0.000 0.000 0.287 108 T C 1.714 176.383 174.700 -0.053 0.000 1.007 108 T CA -0.202 61.873 62.100 -0.042 0.000 1.005 108 T CB 0.512 69.307 68.868 -0.123 0.000 1.012 108 T HN 1.530 nan 8.240 nan 0.000 0.530 109 A N 0.701 123.481 122.820 -0.066 0.000 1.933 109 A HA 0.003 4.323 4.320 -0.000 0.000 0.218 109 A C 2.146 179.688 177.584 -0.070 0.000 1.175 109 A CA 1.476 53.479 52.037 -0.056 0.000 0.628 109 A CB -1.010 17.957 19.000 -0.055 0.000 0.814 109 A HN 0.805 nan 8.150 nan 0.000 0.444 110 L N -0.240 120.913 121.223 -0.117 0.000 2.046 110 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 110 L C 2.423 179.245 176.870 -0.081 0.000 1.077 110 L CA 2.753 57.521 54.840 -0.121 0.000 0.747 110 L CB -1.078 40.855 42.059 -0.210 0.000 0.896 110 L HN 0.357 nan 8.230 nan 0.000 0.432 111 T N -0.244 114.263 114.554 -0.079 0.000 2.788 111 T HA -0.130 4.220 4.350 -0.000 0.000 0.268 111 T C 1.885 176.574 174.700 -0.020 0.000 1.044 111 T CA 1.216 63.290 62.100 -0.043 0.000 1.139 111 T CB -0.421 68.426 68.868 -0.036 0.000 0.867 111 T HN 0.530 nan 8.240 nan 0.000 0.454 112 A N 1.315 124.122 122.820 -0.020 0.000 1.898 112 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 112 A C 2.220 179.808 177.584 0.008 0.000 1.181 112 A CA 1.758 53.792 52.037 -0.004 0.000 0.620 112 A CB -0.561 18.434 19.000 -0.009 0.000 0.819 112 A HN 0.600 nan 8.150 nan 0.000 0.442 113 E N 0.051 120.248 120.200 -0.005 0.000 2.051 113 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 113 E C 1.912 178.525 176.600 0.021 0.000 0.991 113 E CA 1.344 57.745 56.400 0.002 0.000 0.799 113 E CB -0.233 29.459 29.700 -0.014 0.000 0.748 113 E HN 0.621 nan 8.360 nan 0.000 0.449 114 L N 0.317 121.553 121.223 0.023 0.000 2.141 114 L HA -0.098 4.242 4.340 -0.000 0.000 0.209 114 L C 2.683 179.614 176.870 0.102 0.000 1.094 114 L CA 0.749 55.620 54.840 0.052 0.000 0.763 114 L CB -0.478 41.604 42.059 0.038 0.000 0.908 114 L HN 0.213 nan 8.230 nan 0.000 0.437 115 A N 0.356 123.238 122.820 0.102 0.000 1.902 115 A HA -0.245 4.074 4.320 -0.000 0.000 0.217 115 A C 2.434 180.129 177.584 0.186 0.000 1.181 115 A CA 1.869 54.020 52.037 0.189 0.000 0.623 115 A CB -0.403 18.663 19.000 0.110 0.000 0.818 115 A HN 0.303 nan 8.150 nan 0.000 0.443 116 K N -0.083 120.375 120.400 0.097 0.000 2.026 116 K HA -0.198 4.122 4.320 -0.000 0.000 0.208 116 K C 2.210 178.834 176.600 0.040 0.000 1.048 116 K CA 1.819 58.142 56.287 0.059 0.000 0.929 116 K CB -0.205 32.316 32.500 0.035 0.000 0.713 116 K HN 0.446 nan 8.250 nan 0.000 0.439 117 K N 0.314 120.741 120.400 0.046 0.000 2.147 117 K HA -0.127 4.192 4.320 -0.000 0.000 0.205 117 K C 0.952 177.566 176.600 0.025 0.000 1.049 117 K CA 1.559 57.866 56.287 0.034 0.000 0.936 117 K CB 0.013 32.539 32.500 0.043 0.000 0.722 117 K HN 0.154 nan 8.250 nan 0.000 0.446 118 N N -0.204 118.528 118.700 0.054 0.000 2.383 118 N HA 0.044 4.784 4.740 -0.000 0.000 0.192 118 N C 0.637 175.997 175.510 -0.250 0.000 1.141 118 N CA 0.945 53.994 53.050 -0.002 0.000 0.851 118 N CB 0.862 39.472 38.487 0.205 0.000 0.976 118 N HN 0.465 nan 8.380 nan 0.000 0.465 119 G N -0.397 108.302 108.800 -0.168 0.000 2.157 119 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.248 119 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.248 119 G C -0.399 174.350 174.900 -0.253 0.000 0.979 119 G CA -0.089 44.876 45.100 -0.224 0.000 0.650 119 G HN 0.317 nan 8.290 nan 0.000 0.529 120 Y N 0.882 121.195 120.300 0.021 0.000 2.335 120 Y HA 0.564 5.114 4.550 -0.001 0.000 0.323 120 Y C 1.111 177.014 175.900 0.006 0.000 1.224 120 Y CA -0.921 57.188 58.100 0.015 0.000 1.241 120 Y CB 0.634 39.103 38.460 0.015 0.000 1.235 120 Y HN 0.204 nan 8.280 nan 0.000 0.492 121 E N 1.102 121.410 120.200 0.180 0.000 2.418 121 E HA 0.005 4.355 4.350 -0.000 0.000 0.261 121 E C -0.708 175.939 176.600 0.080 0.000 1.070 121 E CA -0.181 56.273 56.400 0.091 0.000 0.931 121 E CB 0.469 30.206 29.700 0.061 0.000 0.954 121 E HN 0.537 nan 8.360 nan 0.000 0.439 122 E N 3.290 123.517 120.200 0.045 0.000 2.289 122 E HA 0.118 4.468 4.350 -0.000 0.000 0.278 122 E C -1.966 174.636 176.600 0.004 0.000 1.032 122 E CA -1.659 54.758 56.400 0.028 0.000 0.854 122 E CB 0.804 30.515 29.700 0.018 0.000 1.046 122 E HN 0.292 nan 8.360 nan 0.000 0.409 123 P HA 0.055 nan 4.420 nan 0.000 0.289 123 P C 0.768 178.051 177.300 -0.029 0.000 1.299 123 P CA -0.272 62.811 63.100 -0.028 0.000 0.766 123 P CB 0.938 32.621 31.700 -0.030 0.000 1.226 124 L N -0.981 120.214 121.223 -0.047 0.000 2.083 124 L HA -0.075 4.264 4.340 -0.000 0.000 0.209 124 L C 1.832 178.698 176.870 -0.007 0.000 1.083 124 L CA 1.704 56.522 54.840 -0.038 0.000 0.752 124 L CB -1.380 40.634 42.059 -0.076 0.000 0.899 124 L HN 0.743 nan 8.230 nan 0.000 0.433 125 G N 0.322 109.124 108.800 0.004 0.000 2.179 125 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.257 125 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.257 125 G C 0.517 175.428 174.900 0.018 0.000 1.010 125 G CA 0.652 45.754 45.100 0.003 0.000 0.736 125 G HN 0.588 nan 8.290 nan 0.000 0.513 126 D N -0.392 120.039 120.400 0.050 0.000 2.271 126 D HA 0.024 4.664 4.640 -0.000 0.000 0.206 126 D C 1.541 177.885 176.300 0.072 0.000 0.967 126 D CA 0.050 54.093 54.000 0.071 0.000 0.867 126 D CB -0.248 40.626 40.800 0.124 0.000 0.960 126 D HN 0.508 nan 8.370 nan 0.000 0.509 127 L N 1.550 122.822 121.223 0.081 0.000 2.455 127 L HA 0.061 4.401 4.340 -0.000 0.000 0.272 127 L C 0.876 177.769 176.870 0.038 0.000 1.174 127 L CA -0.045 54.836 54.840 0.069 0.000 0.869 127 L CB 0.428 42.536 42.059 0.081 0.000 1.130 127 L HN -0.037 nan 8.230 nan 0.000 0.474 128 Q N 1.417 121.247 119.800 0.049 0.000 2.166 128 Q HA 0.259 4.599 4.340 -0.000 0.000 0.226 128 Q C 1.225 177.272 176.000 0.078 0.000 0.989 128 Q CA -0.504 55.324 55.803 0.041 0.000 0.966 128 Q CB 0.650 29.415 28.738 0.045 0.000 1.173 128 Q HN 0.576 nan 8.270 nan 0.000 0.509 129 T N -0.318 114.293 114.554 0.094 0.000 2.699 129 T HA -0.058 4.292 4.350 -0.000 0.000 0.268 129 T C 0.642 175.505 174.700 0.273 0.000 1.036 129 T CA 1.081 63.289 62.100 0.180 0.000 1.147 129 T CB 0.078 69.058 68.868 0.187 0.000 0.862 129 T HN 0.253 nan 8.240 nan 0.000 0.446 130 V N 1.755 121.795 119.914 0.210 0.000 2.447 130 V HA 0.402 4.522 4.120 -0.000 0.000 0.292 130 V C -0.620 175.553 176.094 0.131 0.000 1.021 130 V CA -0.704 61.721 62.300 0.209 0.000 0.850 130 V CB 1.871 33.778 31.823 0.141 0.000 1.005 130 V HN 0.153 nan 8.190 nan 0.000 0.426 131 T N 4.097 118.732 114.554 0.134 0.000 2.881 131 T HA 0.439 4.789 4.350 -0.000 0.000 0.291 131 T C -0.438 174.305 174.700 0.072 0.000 0.990 131 T CA -0.589 61.560 62.100 0.082 0.000 0.976 131 T CB 1.097 70.007 68.868 0.069 0.000 0.970 131 T HN 0.613 nan 8.240 nan 0.000 0.438 132 N N 2.454 121.176 118.700 0.035 0.000 2.419 132 N HA 0.655 5.394 4.740 -0.000 0.000 0.277 132 N C -1.086 174.385 175.510 -0.065 0.000 1.006 132 N CA -0.547 52.513 53.050 0.016 0.000 0.923 132 N CB 1.150 39.649 38.487 0.019 0.000 1.140 132 N HN 0.423 nan 8.380 nan 0.000 0.488 133 L N 1.500 122.655 121.223 -0.113 0.000 2.381 133 L HA 0.541 4.881 4.340 -0.000 0.000 0.268 133 L C -0.310 176.300 176.870 -0.432 0.000 0.997 133 L CA -0.781 53.857 54.840 -0.335 0.000 0.818 133 L CB 2.046 43.873 42.059 -0.387 0.000 1.310 133 L HN 0.379 nan 8.230 nan 0.000 0.416 134 K N 2.480 122.519 120.400 -0.601 0.000 2.463 134 K HA 0.564 4.883 4.320 -0.000 0.000 0.255 134 K C -1.775 174.482 176.600 -0.573 0.000 0.942 134 K CA -0.450 55.585 56.287 -0.420 0.000 0.814 134 K CB 1.166 33.552 32.500 -0.190 0.000 1.122 134 K HN 0.338 nan 8.250 nan 0.000 0.425 135 F N 3.764 123.709 119.950 -0.007 0.000 2.359 135 F HA 0.368 4.895 4.527 0.000 0.000 0.369 135 F C 1.080 176.879 175.800 -0.002 0.000 1.084 135 F CA 0.083 58.080 58.000 -0.004 0.000 1.096 135 F CB 1.406 40.401 39.000 -0.007 0.000 1.335 135 F HN 0.938 nan 8.300 nan 0.000 0.457 136 G N 3.123 111.988 108.800 0.109 0.000 2.557 136 G HA2 -0.448 3.512 3.960 -0.000 0.000 0.292 136 G HA3 -0.448 3.512 3.960 -0.000 0.000 0.292 136 G C 0.846 175.773 174.900 0.045 0.000 1.162 136 G CA 0.762 45.905 45.100 0.071 0.000 0.964 136 G HN 0.618 nan 8.290 nan 0.000 0.541 137 N N -0.072 118.659 118.700 0.052 0.000 2.282 137 N HA 0.264 5.004 4.740 -0.000 0.000 0.185 137 N C 1.050 176.587 175.510 0.045 0.000 1.099 137 N CA 0.797 53.865 53.050 0.031 0.000 0.878 137 N CB 0.009 38.510 38.487 0.023 0.000 0.993 137 N HN 0.568 nan 8.380 nan 0.000 0.481 138 M N 1.711 121.369 119.600 0.096 0.000 2.194 138 M HA 0.180 4.660 4.480 -0.000 0.000 0.347 138 M C -0.854 175.523 176.300 0.128 0.000 1.439 138 M CA 0.118 55.502 55.300 0.139 0.000 1.131 138 M CB 0.183 32.894 32.600 0.186 0.000 1.733 138 M HN -0.121 nan 8.290 nan 0.000 0.467 139 K N 4.010 124.457 120.400 0.078 0.000 2.156 139 K HA 0.694 5.014 4.320 -0.000 0.000 0.271 139 K C -1.291 175.356 176.600 0.078 0.000 0.995 139 K CA -0.804 55.509 56.287 0.043 0.000 0.890 139 K CB 1.561 34.059 32.500 -0.002 0.000 1.073 139 K HN 0.511 nan 8.250 nan 0.000 0.454 140 V N 2.033 122.001 119.914 0.090 0.000 2.760 140 V HA 0.281 4.400 4.120 -0.000 0.000 0.309 140 V C -0.801 175.370 176.094 0.129 0.000 1.077 140 V CA -0.845 61.533 62.300 0.130 0.000 0.910 140 V CB 1.861 33.823 31.823 0.232 0.000 1.008 140 V HN 0.805 nan 8.190 nan 0.000 0.424 141 E N 2.477 122.790 120.200 0.189 0.000 2.199 141 E HA 0.603 4.953 4.350 -0.000 0.000 0.265 141 E C -0.686 176.072 176.600 0.265 0.000 0.882 141 E CA -0.459 56.082 56.400 0.235 0.000 0.759 141 E CB 1.962 31.868 29.700 0.343 0.000 1.148 141 E HN 0.851 nan 8.360 nan 0.000 0.412 142 T N 1.373 116.067 114.554 0.233 0.000 2.867 142 T HA 0.593 4.943 4.350 -0.000 0.000 0.282 142 T C -0.699 174.216 174.700 0.359 0.000 1.000 142 T CA -0.700 61.552 62.100 0.253 0.000 1.042 142 T CB 0.852 69.825 68.868 0.175 0.000 0.973 142 T HN 0.329 nan 8.240 nan 0.000 0.465 143 F N 3.411 123.466 119.950 0.176 0.000 2.573 143 F HA 0.520 5.046 4.527 -0.001 0.000 0.316 143 F C -1.905 173.991 175.800 0.159 0.000 1.148 143 F CA -2.249 55.848 58.000 0.162 0.000 0.940 143 F CB 1.660 40.777 39.000 0.195 0.000 1.214 143 F HN 0.778 nan 8.300 nan 0.000 0.448 144 Y N 9.471 129.491 120.300 -0.467 0.000 2.454 144 Y HA 0.466 5.016 4.550 -0.001 0.000 0.345 144 Y C -1.938 173.333 175.900 -1.048 0.000 0.970 144 Y CA -2.790 54.985 58.100 -0.542 0.000 1.204 144 Y CB 1.080 39.383 38.460 -0.262 0.000 1.122 144 Y HN 0.447 nan 8.280 nan 0.000 0.514 145 P HA 0.255 nan 4.420 nan 0.000 0.251 145 P C 0.191 176.942 177.300 -0.914 0.000 1.223 145 P CA 1.140 63.528 63.100 -1.187 0.000 0.796 145 P CB 0.613 31.922 31.700 -0.652 0.000 1.068 146 G N 0.342 108.243 108.800 -1.499 0.000 2.408 146 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.682 146 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.682 146 G C -1.360 173.156 174.900 -0.639 0.000 1.303 146 G CA -1.021 43.495 45.100 -0.974 0.000 0.966 146 G HN 0.099 nan 8.290 nan 0.000 0.560 147 K N 0.114 120.315 120.400 -0.333 0.000 2.295 147 K HA 0.546 4.866 4.320 -0.000 0.000 0.270 147 K C 1.023 177.478 176.600 -0.242 0.000 1.011 147 K CA 0.442 56.553 56.287 -0.295 0.000 0.953 147 K CB 1.319 33.500 32.500 -0.532 0.000 0.956 147 K HN 1.133 nan 8.250 nan 0.000 0.477 148 G N 0.331 108.932 108.800 -0.331 0.000 3.554 148 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.168 148 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.168 148 G C 0.551 174.862 174.900 -0.981 0.000 1.271 148 G CA -0.128 44.546 45.100 -0.709 0.000 1.339 148 G HN 0.728 nan 8.290 nan 0.000 0.731 149 H N 1.300 119.386 119.070 -1.640 0.000 2.390 149 H HA 0.095 4.651 4.556 -0.000 0.000 0.298 149 H C 1.218 176.255 175.328 -0.484 0.000 1.106 149 H CA 2.615 57.954 56.048 -1.182 0.000 1.297 149 H CB -0.115 29.124 29.762 -0.872 0.000 1.375 149 H HN 0.599 nan 8.280 nan 0.000 0.509 150 T N -3.823 110.417 114.554 -0.523 0.000 2.812 150 T HA 0.173 4.523 4.350 -0.000 0.000 0.294 150 T C 0.844 175.479 174.700 -0.107 0.000 1.159 150 T CA -0.405 61.510 62.100 -0.309 0.000 1.008 150 T CB 1.584 70.200 68.868 -0.421 0.000 1.289 150 T HN 0.279 nan 8.240 nan 0.000 0.514 151 E N 0.127 120.333 120.200 0.009 0.000 2.208 151 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 151 E C 1.005 177.567 176.600 -0.064 0.000 0.988 151 E CA 1.569 57.884 56.400 -0.142 0.000 0.828 151 E CB 0.027 29.685 29.700 -0.071 0.000 0.763 151 E HN 0.723 nan 8.360 nan 0.000 0.478 152 D N 0.048 120.422 120.400 -0.043 0.000 2.379 152 D HA -0.104 4.535 4.640 -0.000 0.000 0.208 152 D C 0.022 176.373 176.300 0.085 0.000 1.065 152 D CA -0.321 53.664 54.000 -0.025 0.000 0.848 152 D CB -0.868 39.888 40.800 -0.074 0.000 0.949 152 D HN 0.237 nan 8.370 nan 0.000 0.509 153 N N 1.714 120.433 118.700 0.031 0.000 2.292 153 N HA 0.006 4.746 4.740 -0.000 0.000 0.258 153 N C 0.443 175.997 175.510 0.075 0.000 1.261 153 N CA 0.042 53.099 53.050 0.011 0.000 0.845 153 N CB 0.611 38.999 38.487 -0.164 0.000 1.064 153 N HN 0.325 nan 8.380 nan 0.000 0.471 154 I N -1.700 118.922 120.570 0.086 0.000 2.957 154 I HA 0.685 4.855 4.170 -0.000 0.000 0.310 154 I C -0.201 175.962 176.117 0.077 0.000 1.063 154 I CA -1.400 59.949 61.300 0.082 0.000 1.033 154 I CB 1.905 39.981 38.000 0.127 0.000 1.230 154 I HN 0.406 nan 8.210 nan 0.000 0.447 155 V N 1.561 121.544 119.914 0.114 0.000 3.019 155 V HA 0.804 4.924 4.120 -0.000 0.000 0.317 155 V C -0.501 175.722 176.094 0.214 0.000 1.094 155 V CA -0.715 61.685 62.300 0.166 0.000 1.000 155 V CB 1.654 33.611 31.823 0.224 0.000 1.060 155 V HN 0.650 nan 8.190 nan 0.000 0.443 156 V N 2.499 122.522 119.914 0.182 0.000 2.540 156 V HA 0.495 4.615 4.120 -0.000 0.000 0.302 156 V C -0.876 175.338 176.094 0.199 0.000 1.035 156 V CA -0.357 62.054 62.300 0.185 0.000 0.873 156 V CB 1.840 33.736 31.823 0.121 0.000 0.992 156 V HN 1.072 nan 8.190 nan 0.000 0.428 157 W N 6.385 127.652 121.300 -0.055 0.000 2.656 157 W HA 0.640 5.300 4.660 -0.000 0.000 0.327 157 W C -1.911 174.573 176.519 -0.059 0.000 1.041 157 W CA -0.963 56.270 57.345 -0.188 0.000 1.229 157 W CB 1.854 31.034 29.460 -0.466 0.000 1.397 157 W HN 0.454 nan 8.180 nan 0.000 0.479 158 L N 9.190 130.103 121.223 -0.517 0.000 2.321 158 L HA 0.240 4.580 4.340 -0.000 0.000 0.272 158 L C -1.068 175.316 176.870 -0.810 0.000 1.050 158 L CA -1.694 52.910 54.840 -0.393 0.000 0.893 158 L CB 1.203 43.186 42.059 -0.127 0.000 1.272 158 L HN 0.251 nan 8.230 nan 0.000 0.435 159 P HA -0.196 nan 4.420 nan 0.000 0.221 159 P C 0.882 177.989 177.300 -0.321 0.000 1.145 159 P CA 1.270 64.085 63.100 -0.475 0.000 0.795 159 P CB 0.462 32.165 31.700 0.005 0.000 0.775 160 Q N -1.766 117.831 119.800 -0.338 0.000 2.311 160 Q HA -0.062 4.278 4.340 -0.000 0.000 0.203 160 Q C 1.169 176.785 176.000 -0.639 0.000 0.954 160 Q CA 1.061 56.582 55.803 -0.471 0.000 0.885 160 Q CB -0.190 28.191 28.738 -0.594 0.000 0.963 160 Q HN 0.439 nan 8.270 nan 0.000 0.471 161 Y N -0.897 119.233 120.300 -0.283 0.000 2.426 161 Y HA 0.253 4.803 4.550 -0.000 0.000 0.249 161 Y C -0.031 175.663 175.900 -0.344 0.000 1.103 161 Y CA -0.536 57.410 58.100 -0.257 0.000 1.256 161 Y CB 0.417 38.739 38.460 -0.230 0.000 1.208 161 Y HN 0.011 nan 8.280 nan 0.000 0.519 162 N N 1.163 119.568 118.700 -0.492 0.000 2.740 162 N HA -0.197 4.543 4.740 -0.000 0.000 0.248 162 N C -0.889 174.255 175.510 -0.610 0.000 1.062 162 N CA 0.187 52.760 53.050 -0.795 0.000 0.704 162 N CB -1.180 37.216 38.487 -0.151 0.000 0.968 162 N HN 0.266 nan 8.380 nan 0.000 0.547 163 I N 1.254 121.454 120.570 -0.617 0.000 2.359 163 I HA 0.318 4.487 4.170 -0.000 0.000 0.294 163 I C -0.093 175.916 176.117 -0.180 0.000 0.987 163 I CA -0.714 60.425 61.300 -0.268 0.000 1.225 163 I CB 1.467 39.350 38.000 -0.194 0.000 1.366 163 I HN 0.009 nan 8.210 nan 0.000 0.466 164 L N 8.167 129.428 121.223 0.062 0.000 2.305 164 L HA 0.474 4.814 4.340 -0.000 0.000 0.284 164 L C -0.736 176.187 176.870 0.088 0.000 1.013 164 L CA -0.377 54.569 54.840 0.176 0.000 0.819 164 L CB 1.641 43.850 42.059 0.250 0.000 1.227 164 L HN 0.275 nan 8.230 nan 0.000 0.417 165 V N 6.032 125.994 119.914 0.080 0.000 2.334 165 V HA 0.349 4.469 4.120 -0.000 0.000 0.267 165 V C 1.207 177.348 176.094 0.078 0.000 1.040 165 V CA 0.238 62.570 62.300 0.052 0.000 0.866 165 V CB 0.654 32.497 31.823 0.034 0.000 1.019 165 V HN 0.969 nan 8.190 nan 0.000 0.468 166 G N 3.159 112.001 108.800 0.070 0.000 2.623 166 G HA2 0.405 4.365 3.960 -0.000 0.000 0.214 166 G HA3 0.405 4.365 3.960 -0.000 0.000 0.214 166 G C 0.872 175.807 174.900 0.058 0.000 1.138 166 G CA 0.571 45.719 45.100 0.081 0.000 0.794 166 G HN 1.294 nan 8.290 nan 0.000 0.535 170 V N 2.398 122.428 119.914 0.193 0.000 2.448 170 V HA 0.556 4.676 4.120 -0.000 0.000 0.295 170 V C -0.308 175.817 176.094 0.051 0.000 1.025 170 V CA -0.794 61.589 62.300 0.137 0.000 0.859 170 V CB 1.661 33.543 31.823 0.098 0.000 0.988 170 V HN -0.029 nan 8.190 nan 0.000 0.431 171 K N 2.311 122.733 120.400 0.036 0.000 2.098 171 K HA 0.541 4.861 4.320 -0.000 0.000 0.261 171 K C 0.433 177.072 176.600 0.066 0.000 0.987 171 K CA -0.282 56.000 56.287 -0.009 0.000 0.916 171 K CB 1.799 34.283 32.500 -0.027 0.000 1.039 171 K HN 0.826 nan 8.250 nan 0.000 0.455 172 S N -0.465 115.240 115.700 0.009 0.000 2.624 172 S HA 0.028 4.498 4.470 -0.000 0.000 0.263 172 S C 1.353 175.978 174.600 0.043 0.000 1.287 172 S CA -0.183 58.033 58.200 0.027 0.000 0.990 172 S CB 0.950 64.145 63.200 -0.008 0.000 0.950 172 S HN 0.572 nan 8.310 nan 0.000 0.561 173 T N 0.797 115.305 114.554 -0.077 0.000 2.803 173 T HA -0.088 4.262 4.350 -0.000 0.000 0.269 173 T C 1.648 176.197 174.700 -0.253 0.000 1.052 173 T CA 1.924 63.864 62.100 -0.268 0.000 1.136 173 T CB -0.797 67.971 68.868 -0.168 0.000 0.864 173 T HN 0.646 nan 8.240 nan 0.000 0.467 174 S N 0.605 116.262 115.700 -0.071 0.000 2.524 174 S HA 0.470 4.940 4.470 -0.000 0.000 0.216 174 S C 0.840 175.477 174.600 0.063 0.000 0.987 174 S CA 0.042 58.235 58.200 -0.012 0.000 0.909 174 S CB 0.098 63.308 63.200 0.015 0.000 0.781 174 S HN 0.638 nan 8.310 nan 0.000 0.521 175 A N 1.823 124.716 122.820 0.123 0.000 2.492 175 A HA 0.290 4.610 4.320 -0.000 0.000 0.254 175 A C 0.736 178.449 177.584 0.216 0.000 1.091 175 A CA 0.069 52.209 52.037 0.172 0.000 0.768 175 A CB 0.166 19.254 19.000 0.148 0.000 1.028 175 A HN 0.379 nan 8.150 nan 0.000 0.498 176 K N 0.974 121.448 120.400 0.124 0.000 2.402 176 K HA 0.124 4.444 4.320 -0.000 0.000 0.204 176 K C -0.434 176.187 176.600 0.035 0.000 1.056 176 K CA -0.078 56.259 56.287 0.082 0.000 1.069 176 K CB 0.696 33.238 32.500 0.070 0.000 0.888 176 K HN 0.725 nan 8.250 nan 0.000 0.546 177 D N 0.640 121.074 120.400 0.055 0.000 2.375 177 D HA 0.191 4.831 4.640 -0.000 0.000 0.247 177 D C 0.621 176.958 176.300 0.061 0.000 1.061 177 D CA -0.399 53.634 54.000 0.055 0.000 0.834 177 D CB 1.780 42.632 40.800 0.087 0.000 1.247 177 D HN -0.084 nan 8.370 nan 0.000 0.489 178 L N 2.671 123.916 121.223 0.037 0.000 2.478 178 L HA 0.167 4.506 4.340 -0.000 0.000 0.223 178 L C 1.604 178.625 176.870 0.252 0.000 1.140 178 L CA 0.715 55.595 54.840 0.067 0.000 0.842 178 L CB -0.646 41.397 42.059 -0.027 0.000 0.953 178 L HN 0.730 nan 8.230 nan 0.000 0.452 179 G N 0.362 109.294 108.800 0.220 0.000 2.527 179 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.227 179 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.227 179 G C -0.220 174.835 174.900 0.259 0.000 1.291 179 G CA -0.247 45.011 45.100 0.264 0.000 0.904 179 G HN 0.237 nan 8.290 nan 0.000 0.577 180 N N 0.828 119.703 118.700 0.292 0.000 2.438 180 N HA 0.263 5.003 4.740 -0.000 0.000 0.267 180 N C 1.333 176.973 175.510 0.216 0.000 1.222 180 N CA 0.691 53.870 53.050 0.216 0.000 0.930 180 N CB 1.037 39.632 38.487 0.180 0.000 1.083 180 N HN 1.478 nan 8.380 nan 0.000 0.476 181 V N 1.578 121.584 119.914 0.153 0.000 3.319 181 V HA 0.391 4.510 4.120 -0.000 0.000 0.317 181 V C 1.655 177.771 176.094 0.037 0.000 1.411 181 V CA 0.375 62.753 62.300 0.131 0.000 1.112 181 V CB -0.345 31.576 31.823 0.162 0.000 1.031 181 V HN 0.514 nan 8.190 nan 0.000 0.448 182 A N 0.797 123.632 122.820 0.026 0.000 1.972 182 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 182 A C 1.692 179.250 177.584 -0.044 0.000 1.169 182 A CA 2.026 54.059 52.037 -0.007 0.000 0.635 182 A CB -0.350 18.655 19.000 0.008 0.000 0.810 182 A HN 0.568 nan 8.150 nan 0.000 0.446 183 D N -0.652 119.729 120.400 -0.031 0.000 2.395 183 D HA 0.395 5.035 4.640 -0.000 0.000 0.213 183 D C 0.497 176.720 176.300 -0.129 0.000 1.110 183 D CA 0.577 54.549 54.000 -0.047 0.000 0.835 183 D CB 0.266 41.116 40.800 0.083 0.000 0.965 183 D HN 0.410 nan 8.370 nan 0.000 0.505 184 A N 0.222 122.954 122.820 -0.147 0.000 2.279 184 A HA 0.464 4.784 4.320 -0.000 0.000 0.303 184 A C -0.931 176.540 177.584 -0.189 0.000 1.108 184 A CA -0.343 51.631 52.037 -0.105 0.000 0.830 184 A CB 0.476 19.497 19.000 0.035 0.000 1.106 184 A HN 0.056 nan 8.150 nan 0.000 0.493 185 Y N 1.962 122.257 120.300 -0.009 0.000 2.915 185 Y HA 0.287 4.836 4.550 -0.001 0.000 0.350 185 Y C 1.236 177.233 175.900 0.162 0.000 1.061 185 Y CA -0.509 57.618 58.100 0.045 0.000 1.179 185 Y CB 0.613 39.071 38.460 -0.003 0.000 1.180 185 Y HN 0.344 nan 8.280 nan 0.000 0.605 186 V N 0.767 120.847 119.914 0.277 0.000 2.278 186 V HA -0.394 3.726 4.120 -0.000 0.000 0.251 186 V C 2.156 178.396 176.094 0.244 0.000 1.062 186 V CA 2.584 65.078 62.300 0.323 0.000 1.038 186 V CB -0.328 31.601 31.823 0.175 0.000 0.646 186 V HN 0.680 nan 8.190 nan 0.000 0.447 187 N N 0.044 118.847 118.700 0.172 0.000 2.142 187 N HA -0.170 4.569 4.740 -0.000 0.000 0.186 187 N C 1.803 177.402 175.510 0.147 0.000 1.023 187 N CA 1.590 54.717 53.050 0.127 0.000 0.852 187 N CB -0.116 38.428 38.487 0.094 0.000 0.998 187 N HN 0.594 nan 8.380 nan 0.000 0.424 188 E N -1.237 119.075 120.200 0.187 0.000 2.285 188 E HA -0.143 4.206 4.350 -0.000 0.000 0.194 188 E C 1.139 177.848 176.600 0.182 0.000 0.997 188 E CA 0.002 56.487 56.400 0.142 0.000 0.845 188 E CB -0.162 29.597 29.700 0.099 0.000 0.782 188 E HN 0.489 nan 8.360 nan 0.000 0.491 189 W N 1.957 123.275 121.300 0.030 0.000 2.321 189 W HA -0.215 4.444 4.660 -0.001 0.000 0.306 189 W C 2.061 178.572 176.519 -0.013 0.000 1.217 189 W CA 1.579 58.930 57.345 0.010 0.000 1.257 189 W CB -0.531 28.948 29.460 0.031 0.000 1.145 189 W HN -0.021 nan 8.180 nan 0.000 0.509 190 S N -0.358 115.479 115.700 0.228 0.000 2.368 190 S HA -0.180 4.290 4.470 -0.000 0.000 0.225 190 S C 1.759 176.409 174.600 0.084 0.000 1.030 190 S CA 2.176 60.432 58.200 0.094 0.000 0.999 190 S CB -0.637 62.579 63.200 0.027 0.000 0.844 190 S HN 0.256 nan 8.310 nan 0.000 0.459 191 T N 1.883 116.480 114.554 0.072 0.000 2.788 191 T HA -0.046 4.304 4.350 -0.000 0.000 0.268 191 T C 2.133 176.844 174.700 0.019 0.000 1.044 191 T CA 1.401 63.520 62.100 0.033 0.000 1.139 191 T CB -0.350 68.527 68.868 0.015 0.000 0.867 191 T HN 0.331 nan 8.240 nan 0.000 0.454 192 S N 1.176 116.889 115.700 0.022 0.000 2.368 192 S HA 0.022 4.492 4.470 -0.000 0.000 0.225 192 S C 2.036 176.652 174.600 0.025 0.000 1.030 192 S CA 0.853 59.026 58.200 -0.045 0.000 0.999 192 S CB -0.385 62.747 63.200 -0.113 0.000 0.844 192 S HN 0.425 nan 8.310 nan 0.000 0.459 193 I N 1.575 122.215 120.570 0.118 0.000 2.315 193 I HA -0.135 4.035 4.170 -0.000 0.000 0.248 193 I C 2.452 178.617 176.117 0.080 0.000 1.117 193 I CA 0.987 62.363 61.300 0.126 0.000 1.404 193 I CB -0.296 37.792 38.000 0.147 0.000 1.071 193 I HN 0.199 nan 8.210 nan 0.000 0.419 194 E N 0.841 121.073 120.200 0.054 0.000 2.153 194 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 194 E C 1.779 178.392 176.600 0.022 0.000 0.988 194 E CA 0.953 57.370 56.400 0.029 0.000 0.811 194 E CB -0.437 29.272 29.700 0.016 0.000 0.746 194 E HN 0.512 nan 8.360 nan 0.000 0.466 195 N N 0.457 119.178 118.700 0.035 0.000 2.244 195 N HA -0.099 4.641 4.740 -0.000 0.000 0.183 195 N C 1.983 177.555 175.510 0.103 0.000 1.016 195 N CA 0.627 53.714 53.050 0.062 0.000 0.866 195 N CB -0.232 38.303 38.487 0.079 0.000 0.980 195 N HN 0.020 nan 8.380 nan 0.000 0.430 196 V N 1.445 121.452 119.914 0.154 0.000 2.379 196 V HA -0.114 4.006 4.120 -0.000 0.000 0.245 196 V C 2.357 178.480 176.094 0.049 0.000 1.044 196 V CA 1.034 63.453 62.300 0.199 0.000 1.036 196 V CB -0.468 31.512 31.823 0.262 0.000 0.664 196 V HN 0.201 nan 8.190 nan 0.000 0.453 197 L N -0.454 120.794 121.223 0.041 0.000 2.046 197 L HA -0.192 4.147 4.340 -0.000 0.000 0.208 197 L C 2.570 179.401 176.870 -0.066 0.000 1.077 197 L CA 1.714 56.560 54.840 0.010 0.000 0.747 197 L CB -0.573 41.499 42.059 0.023 0.000 0.896 197 L HN 0.282 nan 8.230 nan 0.000 0.432 198 K N -0.371 119.972 120.400 -0.095 0.000 2.097 198 K HA -0.172 4.148 4.320 -0.000 0.000 0.205 198 K C 2.255 178.699 176.600 -0.260 0.000 1.050 198 K CA 1.018 57.224 56.287 -0.136 0.000 0.938 198 K CB -0.124 32.312 32.500 -0.105 0.000 0.718 198 K HN 0.161 nan 8.250 nan 0.000 0.442 199 R N 0.315 120.553 120.500 -0.437 0.000 2.075 199 R HA -0.087 4.253 4.340 -0.000 0.000 0.232 199 R C -0.042 175.709 176.300 -0.914 0.000 1.126 199 R CA 1.187 56.798 56.100 -0.815 0.000 0.963 199 R CB 0.164 29.638 30.300 -1.377 0.000 0.858 199 R HN 0.074 nan 8.270 nan 0.000 0.435 200 Y N 0.511 120.553 120.300 -0.429 0.000 2.587 200 Y HA 0.351 4.901 4.550 -0.000 0.000 0.328 200 Y C 0.376 176.114 175.900 -0.269 0.000 0.980 200 Y CA -0.993 56.779 58.100 -0.547 0.000 1.272 200 Y CB 1.344 39.222 38.460 -0.971 0.000 1.094 200 Y HN -0.153 nan 8.280 nan 0.000 0.503 201 R N 0.841 121.300 120.500 -0.068 0.000 2.276 201 R HA 0.076 4.415 4.340 -0.000 0.000 0.203 201 R C -0.411 175.919 176.300 0.051 0.000 1.017 201 R CA 0.289 56.382 56.100 -0.012 0.000 1.010 201 R CB -0.019 30.265 30.300 -0.027 0.000 0.900 201 R HN 0.562 nan 8.270 nan 0.000 0.469 202 N N 0.773 119.541 118.700 0.112 0.000 2.790 202 N HA 0.250 4.989 4.740 -0.000 0.000 0.256 202 N C -0.772 174.914 175.510 0.293 0.000 1.409 202 N CA -0.161 52.988 53.050 0.164 0.000 0.799 202 N CB 1.352 39.926 38.487 0.145 0.000 1.170 202 N HN -0.024 nan 8.380 nan 0.000 0.507 203 I N 0.874 121.602 120.570 0.263 0.000 2.472 203 I HA 0.180 4.350 4.170 -0.000 0.000 0.290 203 I C 0.948 177.184 176.117 0.198 0.000 1.016 203 I CA -0.419 61.088 61.300 0.346 0.000 1.348 203 I CB 0.973 39.138 38.000 0.275 0.000 1.417 203 I HN 0.208 nan 8.210 nan 0.000 0.521 204 N N 3.356 122.148 118.700 0.153 0.000 2.395 204 N HA 0.291 5.031 4.740 -0.000 0.000 0.237 204 N C 0.034 175.577 175.510 0.056 0.000 1.063 204 N CA 0.038 53.132 53.050 0.073 0.000 1.187 204 N CB -0.285 38.221 38.487 0.031 0.000 1.551 204 N HN 0.655 nan 8.380 nan 0.000 0.621 205 A N 0.872 123.706 122.820 0.023 0.000 2.304 205 A HA 0.620 4.940 4.320 -0.000 0.000 0.301 205 A C -0.591 177.013 177.584 0.033 0.000 1.132 205 A CA -0.297 51.747 52.037 0.011 0.000 0.819 205 A CB 0.667 19.651 19.000 -0.026 0.000 1.094 205 A HN 0.097 nan 8.150 nan 0.000 0.492 206 V N 2.691 122.626 119.914 0.035 0.000 2.483 206 V HA 0.346 4.465 4.120 -0.000 0.000 0.297 206 V C -0.523 175.586 176.094 0.025 0.000 1.027 206 V CA -0.513 61.817 62.300 0.050 0.000 0.855 206 V CB 1.697 33.562 31.823 0.071 0.000 0.995 206 V HN 0.645 nan 8.190 nan 0.000 0.424 207 V N 7.854 127.779 119.914 0.017 0.000 2.350 207 V HA 0.400 4.520 4.120 -0.000 0.000 0.276 207 V C -1.900 174.197 176.094 0.005 0.000 1.028 207 V CA -1.502 60.798 62.300 -0.001 0.000 0.860 207 V CB 1.519 33.329 31.823 -0.021 0.000 0.990 207 V HN 0.713 nan 8.190 nan 0.000 0.453 208 P HA 0.213 nan 4.420 nan 0.000 0.278 208 P C 1.047 178.327 177.300 -0.035 0.000 1.258 208 P CA -0.181 62.907 63.100 -0.021 0.000 0.811 208 P CB 1.433 33.107 31.700 -0.043 0.000 1.063 209 G N 0.223 108.989 108.800 -0.057 0.000 2.469 209 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.220 209 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.220 209 G C 0.688 175.635 174.900 0.078 0.000 1.136 209 G CA 0.942 46.038 45.100 -0.007 0.000 0.759 209 G HN 0.875 nan 8.290 nan 0.000 0.562 210 H N -2.770 116.326 119.070 0.042 0.000 3.046 210 H HA 0.521 5.076 4.556 -0.001 0.000 0.363 210 H C 0.186 175.552 175.328 0.064 0.000 1.203 210 H CA -0.509 55.578 56.048 0.064 0.000 1.169 210 H CB 1.183 31.012 29.762 0.112 0.000 1.851 210 H HN 1.012 nan 8.280 nan 0.000 0.546 211 G N 1.365 110.268 108.800 0.170 0.000 2.498 211 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.651 211 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.651 211 G C -1.144 173.787 174.900 0.053 0.000 1.284 211 G CA -0.758 44.401 45.100 0.099 0.000 0.950 211 G HN 0.700 nan 8.290 nan 0.000 0.511 212 E N -0.604 119.617 120.200 0.034 0.000 2.366 212 E HA 0.415 4.765 4.350 -0.000 0.000 0.266 212 E C 0.877 177.481 176.600 0.006 0.000 1.051 212 E CA -0.490 55.921 56.400 0.018 0.000 0.884 212 E CB 1.530 31.237 29.700 0.012 0.000 1.006 212 E HN 0.571 nan 8.360 nan 0.000 0.417 213 V N 2.207 122.121 119.914 0.000 0.000 2.673 213 V HA 0.287 4.407 4.120 -0.000 0.000 0.303 213 V C 1.010 177.101 176.094 -0.005 0.000 1.046 213 V CA 1.086 63.382 62.300 -0.006 0.000 1.126 213 V CB 0.881 32.693 31.823 -0.018 0.000 0.934 213 V HN 0.836 nan 8.190 nan 0.000 0.487 214 G N 3.593 112.394 108.800 0.002 0.000 3.253 214 G HA2 0.679 4.639 3.960 -0.000 0.000 0.175 214 G HA3 0.679 4.639 3.960 -0.000 0.000 0.175 214 G C -1.089 173.821 174.900 0.016 0.000 1.098 214 G CA 0.189 45.291 45.100 0.005 0.000 0.790 214 G HN 0.714 nan 8.290 nan 0.000 0.648 215 D N -1.548 118.867 120.400 0.026 0.000 2.904 215 D HA 0.238 4.878 4.640 -0.000 0.000 0.290 215 D C 1.073 177.408 176.300 0.058 0.000 1.180 215 D CA -0.676 53.350 54.000 0.042 0.000 1.065 215 D CB 0.876 41.697 40.800 0.035 0.000 1.386 215 D HN 0.398 nan 8.370 nan 0.000 0.599 216 K N -0.510 119.931 120.400 0.068 0.000 2.286 216 K HA -0.090 4.230 4.320 -0.000 0.000 0.203 216 K C 1.789 178.427 176.600 0.063 0.000 1.045 216 K CA 1.579 57.911 56.287 0.075 0.000 0.935 216 K CB -0.842 31.702 32.500 0.074 0.000 0.737 216 K HN 0.509 nan 8.250 nan 0.000 0.460 217 G N 1.125 109.955 108.800 0.051 0.000 2.470 217 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.220 217 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.220 217 G C 1.367 176.311 174.900 0.073 0.000 1.121 217 G CA 0.468 45.597 45.100 0.048 0.000 0.766 217 G HN 0.231 nan 8.290 nan 0.000 0.553 218 L N -0.446 120.821 121.223 0.074 0.000 2.141 218 L HA 0.048 4.388 4.340 -0.000 0.000 0.209 218 L C 2.792 179.731 176.870 0.115 0.000 1.094 218 L CA 0.403 55.308 54.840 0.108 0.000 0.763 218 L CB -0.270 41.836 42.059 0.078 0.000 0.908 218 L HN 0.211 nan 8.230 nan 0.000 0.437 219 L N -0.650 120.625 121.223 0.088 0.000 2.072 219 L HA -0.191 4.148 4.340 -0.000 0.000 0.205 219 L C 2.421 179.319 176.870 0.046 0.000 1.079 219 L CA 1.016 55.901 54.840 0.073 0.000 0.752 219 L CB -0.352 41.756 42.059 0.083 0.000 0.906 219 L HN 0.225 nan 8.230 nan 0.000 0.436 220 L N -1.136 120.121 121.223 0.056 0.000 2.093 220 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 220 L C 2.693 179.589 176.870 0.044 0.000 1.085 220 L CA 1.075 55.938 54.840 0.040 0.000 0.755 220 L CB -0.830 41.256 42.059 0.045 0.000 0.904 220 L HN 0.332 nan 8.230 nan 0.000 0.435 221 H N 0.396 119.452 119.070 -0.023 0.000 2.321 221 H HA -0.143 4.413 4.556 -0.000 0.000 0.300 221 H C 2.130 177.418 175.328 -0.067 0.000 1.087 221 H CA 2.175 58.201 56.048 -0.037 0.000 1.319 221 H CB -0.230 29.516 29.762 -0.027 0.000 1.379 221 H HN 0.091 nan 8.280 nan 0.000 0.501 222 T N 0.997 115.407 114.554 -0.240 0.000 2.788 222 T HA -0.087 4.262 4.350 -0.000 0.000 0.268 222 T C 2.298 176.795 174.700 -0.339 0.000 1.044 222 T CA 1.325 63.213 62.100 -0.353 0.000 1.139 222 T CB -0.305 68.454 68.868 -0.182 0.000 0.867 222 T HN 0.235 nan 8.240 nan 0.000 0.454 223 L N 0.867 121.972 121.223 -0.196 0.000 2.083 223 L HA -0.105 4.234 4.340 -0.000 0.000 0.209 223 L C 2.581 179.353 176.870 -0.162 0.000 1.083 223 L CA 1.202 55.945 54.840 -0.161 0.000 0.752 223 L CB -0.462 41.554 42.059 -0.072 0.000 0.899 223 L HN 0.207 nan 8.230 nan 0.000 0.433 224 D N 0.333 120.644 120.400 -0.149 0.000 2.097 224 D HA -0.177 4.463 4.640 -0.000 0.000 0.195 224 D C 2.284 178.484 176.300 -0.167 0.000 0.989 224 D CA 1.295 55.225 54.000 -0.117 0.000 0.827 224 D CB -0.019 40.748 40.800 -0.054 0.000 0.966 224 D HN 0.189 nan 8.370 nan 0.000 0.456 225 L N -0.181 120.875 121.223 -0.277 0.000 2.083 225 L HA -0.133 4.206 4.340 -0.000 0.000 0.209 225 L C 2.483 179.203 176.870 -0.250 0.000 1.083 225 L CA 0.621 55.294 54.840 -0.278 0.000 0.752 225 L CB -0.334 41.490 42.059 -0.393 0.000 0.899 225 L HN 0.142 nan 8.230 nan 0.000 0.433 226 L N -0.855 120.188 121.223 -0.299 0.000 2.395 226 L HA -0.054 4.285 4.340 -0.000 0.000 0.218 226 L C 1.466 178.248 176.870 -0.147 0.000 1.130 226 L CA 0.387 55.066 54.840 -0.268 0.000 0.826 226 L CB -0.308 41.541 42.059 -0.351 0.000 0.941 226 L HN 0.152 nan 8.230 nan 0.000 0.451 227 K N 0.000 120.328 120.400 -0.120 0.000 2.780 227 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 227 K CA 0.000 56.243 56.287 -0.072 0.000 0.838 227 K CB 0.000 32.464 32.500 -0.059 0.000 1.064 227 K HN 0.000 nan 8.250 nan 0.000 0.543