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 2znj_1_C DATA FIRST_RESID 11 DATA SEQUENCE SSFWTKVQYQ RLKELNASGE QLEMGFSDAL SRDRAFQGIE HQLMSQGKRH DATA SEQUENCE LEQLRTVKHR PALLELEEKL AKALHQQGFV QVVTPTIITK SALAKMTIGE DATA SEQUENCE DHPLFSQVFW LDGKKCLRPM LAPNLYTLWR ELERLWDKPI RIFEIGTCYR DATA SEQUENCE KESQGAQHLN EFTMLNLTEL GTPLEERHQR LEDMARWVLE AAGIREFELV DATA SEQUENCE TESSVVYGDT VDVMKGDLEL ASGAMGPHFL DEKWEIFDPW VGLGFGLERL DATA SEQUENCE LMIREGTQHV QSMARSLSYL DGVRLNIN 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.607 174.600 0.012 0.000 1.055 11 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 11 S CB 0.000 63.180 63.200 -0.033 0.000 0.593 12 S N 0.961 116.591 115.700 -0.117 0.000 2.706 12 S HA 0.753 5.223 4.470 -0.000 0.000 0.270 12 S C -1.628 172.835 174.600 -0.228 0.000 1.163 12 S CA -0.420 57.758 58.200 -0.036 0.000 1.042 12 S CB 0.270 63.468 63.200 -0.004 0.000 1.079 12 S HN 0.158 nan 8.310 nan 0.000 0.474 13 F N 1.835 121.707 119.950 -0.130 0.000 2.585 13 F HA 0.659 5.185 4.527 -0.000 0.000 0.350 13 F C 0.226 175.998 175.800 -0.047 0.000 1.074 13 F CA -1.155 56.695 58.000 -0.249 0.000 1.032 13 F CB 0.511 39.362 39.000 -0.249 0.000 1.330 13 F HN 0.569 nan 8.300 nan 0.000 0.495 14 W N 1.144 122.659 121.300 0.358 0.000 2.377 14 W HA 0.246 4.906 4.660 -0.000 0.000 0.341 14 W C 0.711 177.316 176.519 0.143 0.000 1.240 14 W CA -0.532 56.969 57.345 0.260 0.000 1.311 14 W CB -0.092 29.577 29.460 0.348 0.000 1.175 14 W HN 0.426 nan 8.180 nan 0.000 0.571 15 T N -0.569 114.187 114.554 0.337 0.000 2.788 15 T HA 0.114 4.464 4.350 -0.000 0.000 0.287 15 T C 1.173 175.982 174.700 0.183 0.000 1.007 15 T CA -0.667 61.534 62.100 0.170 0.000 1.005 15 T CB 1.465 70.371 68.868 0.063 0.000 1.012 15 T HN 0.604 nan 8.240 nan 0.000 0.530 16 K N -0.079 120.397 120.400 0.126 0.000 2.009 16 K HA -0.127 4.193 4.320 -0.000 0.000 0.210 16 K C 2.061 178.756 176.600 0.158 0.000 1.049 16 K CA 1.706 58.083 56.287 0.150 0.000 0.929 16 K CB -0.647 31.911 32.500 0.098 0.000 0.714 16 K HN 0.501 nan 8.250 nan 0.000 0.440 17 V N 1.509 121.470 119.914 0.078 0.000 2.343 17 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 17 V C 2.400 178.497 176.094 0.005 0.000 1.051 17 V CA 1.880 64.202 62.300 0.038 0.000 1.036 17 V CB -0.535 31.283 31.823 -0.008 0.000 0.654 17 V HN 0.425 nan 8.190 nan 0.000 0.451 18 Q N -1.406 118.345 119.800 -0.081 0.000 2.079 18 Q HA -0.210 4.130 4.340 -0.000 0.000 0.200 18 Q C 2.231 178.264 176.000 0.056 0.000 0.974 18 Q CA 2.015 57.671 55.803 -0.246 0.000 0.840 18 Q CB -0.313 28.128 28.738 -0.495 0.000 0.898 18 Q HN 0.736 nan 8.270 nan 0.000 0.430 19 Y N 1.847 122.167 120.300 0.033 0.000 2.097 19 Y HA -0.306 4.244 4.550 -0.000 0.000 0.282 19 Y C 2.138 178.066 175.900 0.047 0.000 1.152 19 Y CA 2.004 60.139 58.100 0.058 0.000 1.136 19 Y CB -0.221 38.343 38.460 0.173 0.000 0.975 19 Y HN 0.098 nan 8.280 nan 0.000 0.498 20 Q N -0.787 119.062 119.800 0.081 0.000 2.135 20 Q HA -0.253 4.087 4.340 -0.000 0.000 0.204 20 Q C 2.339 178.338 176.000 -0.002 0.000 0.981 20 Q CA 1.748 57.561 55.803 0.017 0.000 0.856 20 Q CB -0.240 28.561 28.738 0.105 0.000 0.902 20 Q HN 0.229 nan 8.270 nan 0.000 0.425 21 R N 0.631 121.154 120.500 0.038 0.000 2.075 21 R HA -0.121 4.219 4.340 -0.000 0.000 0.232 21 R C 1.794 178.074 176.300 -0.032 0.000 1.126 21 R CA 1.194 57.328 56.100 0.055 0.000 0.963 21 R CB -0.620 29.802 30.300 0.202 0.000 0.858 21 R HN 0.169 nan 8.270 nan 0.000 0.435 22 L N 0.934 122.108 121.223 -0.082 0.000 2.141 22 L HA -0.016 4.324 4.340 -0.000 0.000 0.209 22 L C 2.171 178.902 176.870 -0.232 0.000 1.094 22 L CA 1.756 56.472 54.840 -0.207 0.000 0.763 22 L CB -0.632 41.225 42.059 -0.338 0.000 0.908 22 L HN 0.219 nan 8.230 nan 0.000 0.437 23 K N -0.601 119.623 120.400 -0.293 0.000 2.097 23 K HA -0.143 4.177 4.320 -0.000 0.000 0.205 23 K C 1.903 178.278 176.600 -0.375 0.000 1.050 23 K CA 1.128 57.192 56.287 -0.372 0.000 0.938 23 K CB 0.106 32.357 32.500 -0.414 0.000 0.718 23 K HN 0.380 nan 8.250 nan 0.000 0.442 24 E N 0.491 120.593 120.200 -0.164 0.000 2.110 24 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 24 E C 1.537 178.137 176.600 -0.001 0.000 0.988 24 E CA 0.901 57.302 56.400 0.002 0.000 0.804 24 E CB -0.022 29.713 29.700 0.058 0.000 0.745 24 E HN 0.295 nan 8.360 nan 0.000 0.458 25 L N 0.735 121.911 121.223 -0.079 0.000 2.675 25 L HA 0.031 4.371 4.340 -0.000 0.000 0.239 25 L C -0.112 176.704 176.870 -0.090 0.000 1.151 25 L CA 0.110 54.903 54.840 -0.078 0.000 0.905 25 L CB -0.829 41.158 42.059 -0.119 0.000 1.057 25 L HN 0.198 nan 8.230 nan 0.000 0.435 26 N N -0.164 118.462 118.700 -0.123 0.000 2.740 26 N HA -0.164 4.576 4.740 -0.000 0.000 0.248 26 N C 0.327 175.771 175.510 -0.110 0.000 1.062 26 N CA 0.080 53.052 53.050 -0.131 0.000 0.704 26 N CB -0.531 37.897 38.487 -0.098 0.000 0.968 26 N HN 0.479 nan 8.380 nan 0.000 0.547 27 A N 0.879 123.626 122.820 -0.121 0.000 2.483 27 A HA 0.414 4.734 4.320 -0.000 0.000 0.238 27 A C 0.992 178.553 177.584 -0.038 0.000 1.070 27 A CA 0.298 52.288 52.037 -0.077 0.000 0.770 27 A CB 0.379 19.325 19.000 -0.090 0.000 1.008 27 A HN 0.521 nan 8.150 nan 0.000 0.497 28 S N 1.521 117.222 115.700 0.002 0.000 2.584 28 S HA 0.343 4.812 4.470 -0.000 0.000 0.270 28 S C 1.361 175.999 174.600 0.063 0.000 1.346 28 S CA -0.091 58.123 58.200 0.024 0.000 1.018 28 S CB 0.881 64.103 63.200 0.035 0.000 0.899 28 S HN 1.425 nan 8.310 nan 0.000 0.542 29 G N 0.697 109.536 108.800 0.066 0.000 2.470 29 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.220 29 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.220 29 G C 1.054 176.037 174.900 0.139 0.000 1.121 29 G CA 0.682 45.843 45.100 0.102 0.000 0.766 29 G HN 0.766 nan 8.290 nan 0.000 0.553 30 E N 0.593 120.863 120.200 0.118 0.000 2.047 30 E HA -0.060 4.290 4.350 -0.000 0.000 0.191 30 E C 2.660 179.378 176.600 0.196 0.000 0.987 30 E CA 0.978 57.456 56.400 0.129 0.000 0.799 30 E CB -0.299 29.459 29.700 0.096 0.000 0.752 30 E HN 0.516 nan 8.360 nan 0.000 0.449 31 Q N -0.032 119.895 119.800 0.212 0.000 2.170 31 Q HA -0.074 4.266 4.340 -0.000 0.000 0.203 31 Q C 2.097 178.432 176.000 0.557 0.000 0.976 31 Q CA 0.872 56.871 55.803 0.326 0.000 0.858 31 Q CB -0.101 28.764 28.738 0.210 0.000 0.907 31 Q HN 0.292 nan 8.270 nan 0.000 0.433 32 L N 0.359 121.852 121.223 0.449 0.000 2.217 32 L HA -0.081 4.259 4.340 -0.000 0.000 0.211 32 L C 0.526 177.799 176.870 0.671 0.000 1.107 32 L CA 0.720 55.949 54.840 0.648 0.000 0.783 32 L CB 0.111 42.453 42.059 0.470 0.000 0.919 32 L HN 0.138 nan 8.230 nan 0.000 0.442 33 E N 0.649 121.092 120.200 0.406 0.000 2.597 33 E HA 0.320 4.670 4.350 -0.000 0.000 0.235 33 E C -0.537 176.176 176.600 0.188 0.000 1.155 33 E CA -0.061 56.505 56.400 0.277 0.000 1.199 33 E CB 0.503 30.307 29.700 0.174 0.000 1.409 33 E HN 0.257 nan 8.360 nan 0.000 0.453 34 M N 0.655 120.276 119.600 0.035 0.000 2.395 34 M HA 0.442 4.922 4.480 -0.000 0.000 0.307 34 M C 0.113 175.625 176.300 -1.314 0.000 1.091 34 M CA -0.706 54.326 55.300 -0.447 0.000 0.919 34 M CB 2.209 34.605 32.600 -0.340 0.000 1.662 34 M HN 0.281 nan 8.290 nan 0.000 0.440 35 G N 1.949 109.860 108.800 -1.482 0.000 2.410 35 G HA2 0.854 4.814 3.960 -0.000 0.000 0.330 35 G HA3 0.854 4.814 3.960 -0.000 0.000 0.330 35 G C -1.543 172.329 174.900 -1.714 0.000 1.142 35 G CA -0.366 43.531 45.100 -2.004 0.000 0.902 35 G HN 0.604 nan 8.290 nan 0.000 0.491 36 F N -0.299 119.264 119.950 -0.645 0.000 2.591 36 F HA 0.270 4.797 4.527 -0.000 0.000 0.309 36 F C 1.403 177.051 175.800 -0.253 0.000 1.098 36 F CA -0.794 56.988 58.000 -0.364 0.000 0.937 36 F CB 2.552 41.357 39.000 -0.324 0.000 1.250 36 F HN 0.552 nan 8.300 nan 0.000 0.447 37 S N -0.301 115.412 115.700 0.023 0.000 2.419 37 S HA -0.091 4.379 4.470 -0.000 0.000 0.235 37 S C 0.047 174.649 174.600 0.005 0.000 1.019 37 S CA 1.388 59.583 58.200 -0.008 0.000 0.982 37 S CB -0.621 62.580 63.200 0.001 0.000 0.789 37 S HN 0.756 nan 8.310 nan 0.000 0.490 38 D N -1.555 118.861 120.400 0.027 0.000 2.643 38 D HA 0.478 5.118 4.640 -0.000 0.000 0.283 38 D C 0.688 177.002 176.300 0.023 0.000 1.242 38 D CA -0.275 53.736 54.000 0.018 0.000 0.863 38 D CB 1.212 42.017 40.800 0.008 0.000 1.382 38 D HN 0.071 nan 8.370 nan 0.000 0.444 39 A N -0.194 122.638 122.820 0.020 0.000 2.024 39 A HA -0.085 4.235 4.320 -0.000 0.000 0.220 39 A C 1.984 179.571 177.584 0.005 0.000 1.164 39 A CA 1.382 53.433 52.037 0.023 0.000 0.643 39 A CB -0.565 18.449 19.000 0.023 0.000 0.806 39 A HN 0.397 nan 8.150 nan 0.000 0.451 40 L N -1.394 119.825 121.223 -0.007 0.000 2.084 40 L HA 0.034 4.374 4.340 -0.000 0.000 0.202 40 L C 2.643 179.474 176.870 -0.065 0.000 1.074 40 L CA 1.912 56.740 54.840 -0.021 0.000 0.757 40 L CB -0.992 41.059 42.059 -0.012 0.000 0.918 40 L HN 0.298 nan 8.230 nan 0.000 0.444 41 S N -0.773 114.885 115.700 -0.070 0.000 2.462 41 S HA -0.209 4.260 4.470 -0.000 0.000 0.243 41 S C 2.160 176.521 174.600 -0.399 0.000 1.003 41 S CA 1.232 59.355 58.200 -0.128 0.000 0.970 41 S CB -0.122 63.062 63.200 -0.026 0.000 0.762 41 S HN 0.322 nan 8.310 nan 0.000 0.510 42 R N 0.315 120.615 120.500 -0.333 0.000 2.048 42 R HA 0.010 4.350 4.340 -0.000 0.000 0.221 42 R C 1.457 177.647 176.300 -0.182 0.000 1.174 42 R CA 1.367 57.140 56.100 -0.546 0.000 0.971 42 R CB -0.555 29.720 30.300 -0.042 0.000 0.863 42 R HN 0.234 nan 8.270 nan 0.000 0.439 43 D N 0.550 120.953 120.400 0.006 0.000 2.228 43 D HA -0.163 4.477 4.640 -0.000 0.000 0.203 43 D C 1.967 178.338 176.300 0.118 0.000 0.988 43 D CA 1.093 55.167 54.000 0.124 0.000 0.864 43 D CB -0.068 40.776 40.800 0.073 0.000 0.928 43 D HN 0.267 nan 8.370 nan 0.000 0.469 44 R N 0.320 120.812 120.500 -0.013 0.000 2.061 44 R HA 0.040 4.380 4.340 -0.000 0.000 0.230 44 R C 2.327 178.613 176.300 -0.024 0.000 1.140 44 R CA 1.243 57.326 56.100 -0.028 0.000 0.940 44 R CB -0.332 29.922 30.300 -0.076 0.000 0.839 44 R HN 0.123 nan 8.270 nan 0.000 0.429 45 A N 0.878 123.620 122.820 -0.131 0.000 1.940 45 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 45 A C 1.956 179.656 177.584 0.193 0.000 1.176 45 A CA 1.235 53.240 52.037 -0.054 0.000 0.631 45 A CB -0.667 18.084 19.000 -0.414 0.000 0.814 45 A HN 0.383 nan 8.150 nan 0.000 0.446 46 F N 0.697 120.764 119.950 0.194 0.000 2.026 46 F HA -0.245 4.282 4.527 -0.000 0.000 0.296 46 F C 2.525 178.320 175.800 -0.007 0.000 1.133 46 F CA 2.462 60.509 58.000 0.078 0.000 1.188 46 F CB -0.546 38.537 39.000 0.139 0.000 0.968 46 F HN 0.364 nan 8.300 nan 0.000 0.476 47 Q N 0.662 120.456 119.800 -0.011 0.000 2.152 47 Q HA -0.179 4.161 4.340 -0.000 0.000 0.206 47 Q C 2.252 178.177 176.000 -0.124 0.000 0.985 47 Q CA 2.053 57.792 55.803 -0.107 0.000 0.863 47 Q CB -1.022 27.750 28.738 0.057 0.000 0.904 47 Q HN 0.595 nan 8.270 nan 0.000 0.422 48 G N 0.882 109.641 108.800 -0.068 0.000 2.394 48 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.214 48 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.214 48 G C 1.600 176.477 174.900 -0.037 0.000 1.176 48 G CA 0.670 45.745 45.100 -0.043 0.000 0.786 48 G HN 0.361 nan 8.290 nan 0.000 0.533 49 I N 0.533 121.063 120.570 -0.066 0.000 2.179 49 I HA -0.143 4.027 4.170 -0.000 0.000 0.242 49 I C 2.673 178.683 176.117 -0.177 0.000 1.088 49 I CA 1.462 62.718 61.300 -0.073 0.000 1.357 49 I CB -0.237 37.745 38.000 -0.030 0.000 1.051 49 I HN 0.298 nan 8.210 nan 0.000 0.409 50 E N 0.593 120.568 120.200 -0.376 0.000 2.085 50 E HA -0.333 4.017 4.350 -0.000 0.000 0.194 50 E C 2.304 178.768 176.600 -0.226 0.000 0.994 50 E CA 1.447 57.591 56.400 -0.426 0.000 0.801 50 E CB -0.213 29.026 29.700 -0.768 0.000 0.743 50 E HN 0.519 nan 8.360 nan 0.000 0.453 51 H N 0.321 119.256 119.070 -0.224 0.000 2.387 51 H HA -0.121 4.435 4.556 -0.000 0.000 0.299 51 H C 2.087 177.355 175.328 -0.101 0.000 1.090 51 H CA 1.736 57.702 56.048 -0.137 0.000 1.332 51 H CB 0.202 29.902 29.762 -0.104 0.000 1.386 51 H HN 0.254 nan 8.280 nan 0.000 0.516 52 Q N 0.884 120.713 119.800 0.048 0.000 2.083 52 Q HA -0.065 4.275 4.340 -0.000 0.000 0.198 52 Q C 2.760 178.726 176.000 -0.056 0.000 0.969 52 Q CA 0.751 56.569 55.803 0.026 0.000 0.838 52 Q CB -0.109 28.648 28.738 0.031 0.000 0.900 52 Q HN 0.524 nan 8.270 nan 0.000 0.436 53 L N -0.146 121.022 121.223 -0.091 0.000 2.046 53 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 53 L C 2.690 179.491 176.870 -0.115 0.000 1.077 53 L CA 1.092 55.871 54.840 -0.103 0.000 0.747 53 L CB -0.421 41.561 42.059 -0.128 0.000 0.896 53 L HN 0.226 nan 8.230 nan 0.000 0.432 54 M N -1.005 118.499 119.600 -0.159 0.000 2.175 54 M HA -0.176 4.304 4.480 -0.000 0.000 0.264 54 M C 2.623 178.829 176.300 -0.155 0.000 1.063 54 M CA 1.642 56.843 55.300 -0.165 0.000 1.119 54 M CB -0.356 32.113 32.600 -0.218 0.000 1.377 54 M HN 0.231 nan 8.290 nan 0.000 0.415 55 S N 0.883 116.470 115.700 -0.189 0.000 2.370 55 S HA -0.243 4.227 4.470 -0.000 0.000 0.226 55 S C 1.934 176.497 174.600 -0.061 0.000 1.033 55 S CA 1.908 60.027 58.200 -0.135 0.000 1.011 55 S CB -0.274 62.867 63.200 -0.099 0.000 0.852 55 S HN 0.684 nan 8.310 nan 0.000 0.457 56 Q N -0.183 119.586 119.800 -0.050 0.000 2.311 56 Q HA 0.153 4.493 4.340 -0.000 0.000 0.203 56 Q C 2.130 178.128 176.000 -0.003 0.000 0.954 56 Q CA 1.192 56.982 55.803 -0.023 0.000 0.885 56 Q CB -0.845 27.873 28.738 -0.033 0.000 0.963 56 Q HN 0.519 nan 8.270 nan 0.000 0.471 57 G N 1.601 110.387 108.800 -0.023 0.000 2.402 57 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.216 57 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.216 57 G C 1.344 176.266 174.900 0.036 0.000 1.162 57 G CA 0.718 45.824 45.100 0.010 0.000 0.777 57 G HN 0.276 nan 8.290 nan 0.000 0.539 58 K N 0.350 120.745 120.400 -0.008 0.000 2.009 58 K HA -0.116 4.204 4.320 -0.000 0.000 0.210 58 K C 2.645 179.248 176.600 0.006 0.000 1.049 58 K CA 1.325 57.605 56.287 -0.012 0.000 0.929 58 K CB -0.154 32.322 32.500 -0.040 0.000 0.714 58 K HN 0.209 nan 8.250 nan 0.000 0.440 59 R N 0.967 121.476 120.500 0.015 0.000 2.189 59 R HA -0.125 4.215 4.340 -0.000 0.000 0.218 59 R C 1.623 177.952 176.300 0.047 0.000 1.074 59 R CA 1.598 57.710 56.100 0.019 0.000 0.991 59 R CB -1.033 29.277 30.300 0.017 0.000 0.883 59 R HN 0.490 nan 8.270 nan 0.000 0.457 60 H N 0.124 119.177 119.070 -0.029 0.000 2.395 60 H HA 0.040 4.596 4.556 -0.000 0.000 0.299 60 H C 1.349 176.660 175.328 -0.028 0.000 1.070 60 H CA 1.012 57.044 56.048 -0.027 0.000 1.356 60 H CB 0.501 30.250 29.762 -0.021 0.000 1.401 60 H HN 0.065 nan 8.280 nan 0.000 0.524 61 L N 1.658 122.860 121.223 -0.035 0.000 2.201 61 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 61 L C 2.475 179.285 176.870 -0.101 0.000 1.105 61 L CA 1.584 56.372 54.840 -0.087 0.000 0.775 61 L CB -1.022 41.021 42.059 -0.027 0.000 0.913 61 L HN 0.578 nan 8.230 nan 0.000 0.440 62 E N -0.832 119.324 120.200 -0.074 0.000 2.208 62 E HA -0.272 4.078 4.350 -0.000 0.000 0.193 62 E C 1.991 178.527 176.600 -0.107 0.000 0.988 62 E CA 0.778 57.136 56.400 -0.071 0.000 0.828 62 E CB -0.153 29.523 29.700 -0.041 0.000 0.763 62 E HN 0.299 nan 8.360 nan 0.000 0.478 63 Q N 0.974 120.692 119.800 -0.137 0.000 2.079 63 Q HA -0.119 4.221 4.340 -0.000 0.000 0.200 63 Q C 2.116 177.981 176.000 -0.225 0.000 0.974 63 Q CA 1.264 56.969 55.803 -0.163 0.000 0.840 63 Q CB -0.251 28.389 28.738 -0.164 0.000 0.898 63 Q HN 0.429 nan 8.270 nan 0.000 0.430 64 L N 0.290 121.360 121.223 -0.256 0.000 1.994 64 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 64 L C 2.376 179.114 176.870 -0.220 0.000 1.071 64 L CA 1.922 56.621 54.840 -0.234 0.000 0.745 64 L CB -0.661 41.277 42.059 -0.201 0.000 0.892 64 L HN 0.170 nan 8.230 nan 0.000 0.431 65 R N -0.729 119.680 120.500 -0.151 0.000 2.083 65 R HA -0.165 4.174 4.340 -0.000 0.000 0.237 65 R C 2.125 178.342 176.300 -0.138 0.000 1.137 65 R CA 2.232 58.277 56.100 -0.091 0.000 0.951 65 R CB -0.553 29.717 30.300 -0.050 0.000 0.851 65 R HN 0.707 nan 8.270 nan 0.000 0.434 66 T N -3.573 110.874 114.554 -0.179 0.000 3.037 66 T HA 0.115 4.465 4.350 -0.000 0.000 0.252 66 T C 1.694 176.221 174.700 -0.287 0.000 1.073 66 T CA 0.478 62.484 62.100 -0.157 0.000 1.091 66 T CB 0.410 69.235 68.868 -0.072 0.000 0.935 66 T HN 0.026 nan 8.240 nan 0.000 0.488 67 V N 0.554 120.235 119.914 -0.389 0.000 2.950 67 V HA 0.257 4.377 4.120 -0.000 0.000 0.231 67 V C 2.418 178.281 176.094 -0.385 0.000 1.205 67 V CA 0.331 62.445 62.300 -0.310 0.000 1.239 67 V CB -0.070 31.661 31.823 -0.153 0.000 1.050 67 V HN 0.217 nan 8.190 nan 0.000 0.498 68 K N -0.550 119.648 120.400 -0.336 0.000 2.007 68 K HA -0.027 4.293 4.320 -0.000 0.000 0.206 68 K C 0.977 177.504 176.600 -0.121 0.000 1.047 68 K CA 1.762 57.936 56.287 -0.189 0.000 0.937 68 K CB -0.170 32.246 32.500 -0.141 0.000 0.718 68 K HN 0.581 nan 8.250 nan 0.000 0.438 69 H N -0.256 118.790 119.070 -0.040 0.000 3.415 69 H HA -0.158 4.398 4.556 -0.000 0.000 0.213 69 H C -0.382 174.930 175.328 -0.026 0.000 1.091 69 H CA 1.087 57.117 56.048 -0.030 0.000 1.182 69 H CB -0.969 28.780 29.762 -0.022 0.000 1.160 69 H HN 0.309 nan 8.280 nan 0.000 0.319 70 R N -0.616 119.908 120.500 0.041 0.000 2.629 70 R HA 0.459 4.799 4.340 -0.000 0.000 0.266 70 R C -3.666 172.631 176.300 -0.005 0.000 1.051 70 R CA -1.818 54.297 56.100 0.025 0.000 0.895 70 R CB 2.335 32.654 30.300 0.031 0.000 1.246 70 R HN -0.089 nan 8.270 nan 0.000 0.459 71 P HA 0.150 nan 4.420 nan 0.000 0.278 71 P C 0.550 177.854 177.300 0.006 0.000 1.258 71 P CA -0.119 62.981 63.100 0.001 0.000 0.811 71 P CB 1.300 33.009 31.700 0.015 0.000 1.063 72 A N 1.452 124.282 122.820 0.017 0.000 1.940 72 A HA -0.244 4.076 4.320 -0.000 0.000 0.221 72 A C 2.030 179.615 177.584 0.002 0.000 1.190 72 A CA 2.178 54.224 52.037 0.015 0.000 0.647 72 A CB -1.742 17.276 19.000 0.031 0.000 0.821 72 A HN 0.554 nan 8.150 nan 0.000 0.457 73 L N -0.433 120.790 121.223 0.001 0.000 2.042 73 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 73 L C 2.263 179.128 176.870 -0.009 0.000 1.076 73 L CA 1.789 56.625 54.840 -0.007 0.000 0.749 73 L CB -0.386 41.668 42.059 -0.008 0.000 0.893 73 L HN 0.439 nan 8.230 nan 0.000 0.432 74 L N -0.901 120.319 121.223 -0.004 0.000 2.156 74 L HA -0.136 4.203 4.340 -0.000 0.000 0.208 74 L C 2.486 179.353 176.870 -0.005 0.000 1.095 74 L CA 1.373 56.211 54.840 -0.003 0.000 0.770 74 L CB -0.517 41.544 42.059 0.003 0.000 0.914 74 L HN 0.452 nan 8.230 nan 0.000 0.439 75 E N 0.570 120.767 120.200 -0.005 0.000 2.152 75 E HA -0.232 4.118 4.350 -0.000 0.000 0.192 75 E C 2.211 178.799 176.600 -0.020 0.000 0.983 75 E CA 0.600 56.995 56.400 -0.008 0.000 0.818 75 E CB 0.149 29.845 29.700 -0.006 0.000 0.758 75 E HN 0.267 nan 8.360 nan 0.000 0.467 76 L N 1.572 122.781 121.223 -0.025 0.000 2.027 76 L HA -0.135 4.205 4.340 -0.000 0.000 0.206 76 L C 1.894 178.733 176.870 -0.052 0.000 1.074 76 L CA 1.865 56.680 54.840 -0.042 0.000 0.745 76 L CB -0.371 41.664 42.059 -0.041 0.000 0.898 76 L HN 0.113 nan 8.230 nan 0.000 0.433 77 E N -0.552 119.627 120.200 -0.035 0.000 2.070 77 E HA -0.312 4.038 4.350 -0.000 0.000 0.197 77 E C 2.086 178.671 176.600 -0.025 0.000 1.004 77 E CA 1.661 58.045 56.400 -0.027 0.000 0.805 77 E CB -0.150 29.543 29.700 -0.011 0.000 0.744 77 E HN 0.636 nan 8.360 nan 0.000 0.451 78 E N 0.965 121.155 120.200 -0.018 0.000 2.072 78 E HA -0.222 4.128 4.350 -0.000 0.000 0.191 78 E C 2.072 178.647 176.600 -0.042 0.000 0.985 78 E CA 1.035 57.428 56.400 -0.011 0.000 0.801 78 E CB 0.091 29.793 29.700 0.003 0.000 0.750 78 E HN 0.011 nan 8.360 nan 0.000 0.452 79 K N 0.330 120.697 120.400 -0.055 0.000 2.057 79 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 79 K C 2.202 178.722 176.600 -0.134 0.000 1.050 79 K CA 0.959 57.200 56.287 -0.077 0.000 0.935 79 K CB -0.013 32.448 32.500 -0.065 0.000 0.715 79 K HN 0.151 nan 8.250 nan 0.000 0.439 80 L N 0.314 121.445 121.223 -0.153 0.000 2.056 80 L HA -0.118 4.221 4.340 -0.000 0.000 0.207 80 L C 2.643 179.314 176.870 -0.331 0.000 1.078 80 L CA 1.157 55.853 54.840 -0.240 0.000 0.749 80 L CB -0.656 41.266 42.059 -0.229 0.000 0.901 80 L HN 0.284 nan 8.230 nan 0.000 0.433 81 A N 0.282 122.964 122.820 -0.230 0.000 1.877 81 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 81 A C 2.289 179.455 177.584 -0.697 0.000 1.186 81 A CA 1.748 53.599 52.037 -0.310 0.000 0.620 81 A CB -0.351 18.615 19.000 -0.056 0.000 0.822 81 A HN 0.179 nan 8.150 nan 0.000 0.443 82 K N 0.066 120.257 120.400 -0.347 0.000 2.057 82 K HA 0.017 4.337 4.320 -0.000 0.000 0.207 82 K C 2.116 178.595 176.600 -0.202 0.000 1.049 82 K CA 1.364 57.552 56.287 -0.164 0.000 0.931 82 K CB -0.552 31.930 32.500 -0.028 0.000 0.714 82 K HN 0.433 nan 8.250 nan 0.000 0.440 83 A N 0.381 123.045 122.820 -0.260 0.000 1.972 83 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 83 A C 2.038 179.383 177.584 -0.399 0.000 1.169 83 A CA 1.350 53.224 52.037 -0.271 0.000 0.635 83 A CB -0.539 18.312 19.000 -0.249 0.000 0.810 83 A HN 0.214 nan 8.150 nan 0.000 0.446 84 L N -2.069 118.810 121.223 -0.573 0.000 2.162 84 L HA -0.073 4.267 4.340 -0.000 0.000 0.205 84 L C 2.417 179.154 176.870 -0.221 0.000 1.086 84 L CA 1.038 55.456 54.840 -0.702 0.000 0.778 84 L CB -0.781 40.388 42.059 -1.483 0.000 0.928 84 L HN 0.526 nan 8.230 nan 0.000 0.446 85 H N -0.519 118.495 119.070 -0.094 0.000 2.352 85 H HA -0.254 4.302 4.556 -0.000 0.000 0.299 85 H C 2.302 177.607 175.328 -0.038 0.000 1.097 85 H CA 1.392 57.469 56.048 0.047 0.000 1.311 85 H CB 0.154 29.954 29.762 0.065 0.000 1.377 85 H HN 0.349 nan 8.280 nan 0.000 0.504 86 Q N 0.543 120.351 119.800 0.013 0.000 2.170 86 Q HA -0.174 4.166 4.340 -0.000 0.000 0.203 86 Q C 1.329 177.244 176.000 -0.142 0.000 0.976 86 Q CA 1.105 56.868 55.803 -0.067 0.000 0.858 86 Q CB 0.295 28.969 28.738 -0.107 0.000 0.907 86 Q HN 0.418 nan 8.270 nan 0.000 0.433 87 Q N -1.019 118.637 119.800 -0.240 0.000 2.322 87 Q HA 0.137 4.476 4.340 -0.000 0.000 0.203 87 Q C 0.645 176.544 176.000 -0.170 0.000 0.923 87 Q CA 0.769 56.355 55.803 -0.363 0.000 0.949 87 Q CB 0.924 29.104 28.738 -0.929 0.000 1.039 87 Q HN 0.582 nan 8.270 nan 0.000 0.496 88 G N 0.615 109.382 108.800 -0.055 0.000 2.132 88 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.234 88 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.234 88 G C -0.313 174.550 174.900 -0.061 0.000 0.989 88 G CA -0.356 44.695 45.100 -0.081 0.000 0.676 88 G HN 0.249 nan 8.290 nan 0.000 0.522 89 F N 0.102 120.057 119.950 0.009 0.000 2.396 89 F HA 0.562 5.089 4.527 -0.000 0.000 0.343 89 F C 0.846 176.878 175.800 0.386 0.000 1.104 89 F CA -0.771 57.341 58.000 0.186 0.000 1.161 89 F CB 1.786 40.867 39.000 0.135 0.000 1.146 89 F HN -0.037 nan 8.300 nan 0.000 0.522 90 V N 3.911 124.105 119.914 0.468 0.000 2.406 90 V HA 0.192 4.312 4.120 -0.000 0.000 0.272 90 V C 0.022 176.256 176.094 0.233 0.000 1.043 90 V CA -0.779 61.720 62.300 0.331 0.000 0.915 90 V CB 1.133 33.116 31.823 0.267 0.000 0.988 90 V HN 0.704 nan 8.190 nan 0.000 0.466 91 Q N 3.489 123.287 119.800 -0.004 0.000 2.293 91 Q HA 0.587 4.927 4.340 -0.000 0.000 0.251 91 Q C -0.662 175.180 176.000 -0.264 0.000 0.930 91 Q CA -0.370 55.077 55.803 -0.594 0.000 0.893 91 Q CB 1.720 30.104 28.738 -0.591 0.000 1.215 91 Q HN 0.782 nan 8.270 nan 0.000 0.425 92 V N 0.727 120.463 119.914 -0.296 0.000 3.040 92 V HA 0.801 4.921 4.120 -0.000 0.000 0.312 92 V C -1.243 174.754 176.094 -0.161 0.000 1.115 92 V CA -0.918 61.289 62.300 -0.155 0.000 0.998 92 V CB 1.911 33.673 31.823 -0.102 0.000 1.042 92 V HN 0.531 nan 8.190 nan 0.000 0.433 93 V N 3.395 123.243 119.914 -0.110 0.000 2.447 93 V HA 0.764 4.884 4.120 -0.000 0.000 0.292 93 V C 0.120 176.167 176.094 -0.078 0.000 1.021 93 V CA 0.800 63.044 62.300 -0.094 0.000 0.850 93 V CB 1.469 33.248 31.823 -0.074 0.000 1.005 93 V HN 1.499 nan 8.190 nan 0.000 0.426 94 T N 4.751 119.256 114.554 -0.082 0.000 2.937 94 T HA 0.758 5.108 4.350 -0.000 0.000 0.283 94 T C -2.795 171.872 174.700 -0.054 0.000 1.012 94 T CA -2.113 59.944 62.100 -0.072 0.000 0.997 94 T CB 1.501 70.314 68.868 -0.091 0.000 1.136 94 T HN 0.521 nan 8.240 nan 0.000 0.551 95 P HA 0.191 nan 4.420 nan 0.000 0.268 95 P C 1.008 178.292 177.300 -0.025 0.000 1.205 95 P CA -0.344 62.738 63.100 -0.030 0.000 0.771 95 P CB 0.463 32.149 31.700 -0.023 0.000 0.858 96 T N -0.650 113.895 114.554 -0.015 0.000 3.088 96 T HA 0.138 4.488 4.350 -0.000 0.000 0.259 96 T C 0.753 175.444 174.700 -0.016 0.000 1.122 96 T CA 0.413 62.519 62.100 0.010 0.000 1.095 96 T CB -0.353 68.551 68.868 0.059 0.000 0.930 96 T HN 0.235 nan 8.240 nan 0.000 0.508 97 I N 2.663 123.215 120.570 -0.030 0.000 2.336 97 I HA 0.511 4.681 4.170 -0.000 0.000 0.292 97 I C -0.022 176.092 176.117 -0.006 0.000 0.991 97 I CA -1.415 59.864 61.300 -0.034 0.000 1.227 97 I CB 1.443 39.421 38.000 -0.037 0.000 1.366 97 I HN 0.288 nan 8.210 nan 0.000 0.466 98 I N 2.130 122.702 120.570 0.003 0.000 3.206 98 I HA 0.675 4.845 4.170 -0.000 0.000 0.313 98 I C 0.096 176.254 176.117 0.068 0.000 1.103 98 I CA -0.660 60.664 61.300 0.039 0.000 0.985 98 I CB 2.162 40.194 38.000 0.052 0.000 1.240 98 I HN 0.483 nan 8.210 nan 0.000 0.464 99 T N -1.415 113.202 114.554 0.104 0.000 2.918 99 T HA 0.279 4.629 4.350 -0.000 0.000 0.283 99 T C 0.751 175.569 174.700 0.197 0.000 1.001 99 T CA -0.650 61.531 62.100 0.135 0.000 1.041 99 T CB 1.800 70.733 68.868 0.108 0.000 1.028 99 T HN 0.906 nan 8.240 nan 0.000 0.511 100 K N 0.496 121.049 120.400 0.255 0.000 2.097 100 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 100 K C 2.280 179.059 176.600 0.298 0.000 1.049 100 K CA 1.639 58.138 56.287 0.353 0.000 0.933 100 K CB -0.524 32.097 32.500 0.203 0.000 0.717 100 K HN 0.607 nan 8.250 nan 0.000 0.442 101 S N -0.110 115.696 115.700 0.176 0.000 2.383 101 S HA -0.079 4.391 4.470 -0.000 0.000 0.227 101 S C 1.960 176.605 174.600 0.074 0.000 1.026 101 S CA 1.151 59.412 58.200 0.101 0.000 0.981 101 S CB -0.209 63.012 63.200 0.036 0.000 0.818 101 S HN 0.479 nan 8.310 nan 0.000 0.472 102 A N 1.378 124.279 122.820 0.135 0.000 1.929 102 A HA 0.179 4.499 4.320 -0.000 0.000 0.216 102 A C 2.231 179.990 177.584 0.292 0.000 1.176 102 A CA 1.024 53.196 52.037 0.226 0.000 0.628 102 A CB -0.772 18.415 19.000 0.312 0.000 0.816 102 A HN 0.566 nan 8.150 nan 0.000 0.444 103 L N -0.640 120.746 121.223 0.271 0.000 2.083 103 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 103 L C 2.884 179.930 176.870 0.293 0.000 1.083 103 L CA 1.415 56.434 54.840 0.299 0.000 0.752 103 L CB -0.492 41.773 42.059 0.343 0.000 0.899 103 L HN 0.457 nan 8.230 nan 0.000 0.433 104 A N -0.143 122.841 122.820 0.272 0.000 1.902 104 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 104 A C 2.072 179.689 177.584 0.055 0.000 1.181 104 A CA 1.444 53.569 52.037 0.146 0.000 0.623 104 A CB -0.390 18.690 19.000 0.134 0.000 0.818 104 A HN 0.358 nan 8.150 nan 0.000 0.443 105 K N -0.641 119.760 120.400 0.002 0.000 2.585 105 K HA 0.002 4.322 4.320 -0.000 0.000 0.194 105 K C 0.425 177.119 176.600 0.157 0.000 1.037 105 K CA 0.411 56.623 56.287 -0.125 0.000 0.964 105 K CB -0.130 31.936 32.500 -0.723 0.000 0.787 105 K HN 0.396 nan 8.250 nan 0.000 0.488 106 M N 0.799 120.530 119.600 0.219 0.000 2.549 106 M HA 0.011 4.491 4.480 -0.000 0.000 0.273 106 M C -0.153 176.217 176.300 0.117 0.000 1.213 106 M CA 0.466 55.920 55.300 0.256 0.000 0.976 106 M CB -0.425 32.350 32.600 0.292 0.000 1.457 106 M HN 0.206 nan 8.290 nan 0.000 0.485 107 T N -1.964 112.630 114.554 0.068 0.000 3.599 107 T HA -0.105 4.245 4.350 -0.000 0.000 0.405 107 T C 0.169 174.771 174.700 -0.164 0.000 0.764 107 T CA 0.215 62.307 62.100 -0.013 0.000 2.142 107 T CB -2.358 66.522 68.868 0.020 0.000 1.737 107 T HN 0.516 nan 8.240 nan 0.000 0.773 108 I N -0.414 120.100 120.570 -0.094 0.000 4.557 108 I HA 0.305 4.475 4.170 -0.000 0.000 0.333 108 I C 2.331 178.344 176.117 -0.173 0.000 1.332 108 I CA 0.168 61.376 61.300 -0.154 0.000 1.240 108 I CB 0.114 38.001 38.000 -0.188 0.000 1.312 108 I HN 0.648 nan 8.210 nan 0.000 0.457 109 G N 1.673 110.424 108.800 -0.081 0.000 2.421 109 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.216 109 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.216 109 G C 1.097 175.965 174.900 -0.054 0.000 1.171 109 G CA 0.506 45.574 45.100 -0.053 0.000 0.775 109 G HN 0.500 nan 8.290 nan 0.000 0.543 110 E N 1.698 121.871 120.200 -0.045 0.000 2.651 110 E HA 0.053 4.403 4.350 -0.000 0.000 0.236 110 E C -0.368 176.211 176.600 -0.034 0.000 1.422 110 E CA 0.311 56.691 56.400 -0.032 0.000 1.534 110 E CB -1.005 28.680 29.700 -0.026 0.000 1.381 110 E HN 0.374 nan 8.360 nan 0.000 0.435 111 D N 0.796 121.154 120.400 -0.069 0.000 4.867 111 D HA -0.250 4.390 4.640 -0.000 0.000 0.238 111 D C -1.534 174.729 176.300 -0.061 0.000 1.114 111 D CA 1.005 54.949 54.000 -0.092 0.000 1.283 111 D CB -0.814 39.960 40.800 -0.044 0.000 0.739 111 D HN 0.609 nan 8.370 nan 0.000 0.371 112 H N 3.550 122.448 119.070 -0.287 0.000 2.690 112 H HA 0.522 5.077 4.556 -0.000 0.000 0.368 112 H C -1.872 173.376 175.328 -0.134 0.000 1.150 112 H CA -1.528 54.396 56.048 -0.206 0.000 1.174 112 H CB 1.889 31.525 29.762 -0.211 0.000 1.684 112 H HN 0.127 nan 8.280 nan 0.000 0.538 113 P HA -0.088 nan 4.420 nan 0.000 0.244 113 P C 0.913 178.126 177.300 -0.144 0.000 1.211 113 P CA 0.373 63.252 63.100 -0.368 0.000 0.760 113 P CB 0.402 31.865 31.700 -0.394 0.000 0.961 114 L N -1.487 119.735 121.223 -0.001 0.000 2.313 114 L HA 0.102 4.442 4.340 -0.000 0.000 0.214 114 L C 2.317 179.404 176.870 0.362 0.000 1.119 114 L CA 1.134 56.125 54.840 0.252 0.000 0.809 114 L CB -1.056 41.254 42.059 0.418 0.000 0.933 114 L HN -0.110 nan 8.230 nan 0.000 0.449 115 F N -1.015 119.056 119.950 0.201 0.000 2.293 115 F HA -0.211 4.316 4.527 -0.000 0.000 0.300 115 F C 2.345 178.353 175.800 0.348 0.000 1.086 115 F CA 0.747 58.972 58.000 0.374 0.000 1.375 115 F CB -0.011 39.202 39.000 0.356 0.000 1.045 115 F HN 0.285 nan 8.300 nan 0.000 0.516 116 S N -1.417 114.492 115.700 0.348 0.000 2.575 116 S HA 0.008 4.478 4.470 -0.000 0.000 0.215 116 S C 1.257 175.901 174.600 0.073 0.000 0.966 116 S CA -0.159 58.158 58.200 0.196 0.000 0.911 116 S CB 0.083 63.352 63.200 0.116 0.000 0.780 116 S HN 0.300 nan 8.310 nan 0.000 0.514 117 Q N 0.620 120.455 119.800 0.059 0.000 2.319 117 Q HA 0.377 4.717 4.340 -0.000 0.000 0.209 117 Q C 0.081 176.016 176.000 -0.108 0.000 0.884 117 Q CA 0.126 55.922 55.803 -0.011 0.000 0.938 117 Q CB 0.652 29.424 28.738 0.058 0.000 1.098 117 Q HN 0.416 nan 8.270 nan 0.000 0.517 118 V N 1.083 120.899 119.914 -0.164 0.000 2.713 118 V HA 0.279 4.399 4.120 -0.000 0.000 0.307 118 V C -0.413 175.405 176.094 -0.461 0.000 1.052 118 V CA -0.598 61.497 62.300 -0.341 0.000 0.967 118 V CB 1.111 32.618 31.823 -0.527 0.000 1.019 118 V HN 0.022 nan 8.190 nan 0.000 0.459 119 F N 2.608 122.405 119.950 -0.254 0.000 2.405 119 F HA 0.329 4.856 4.527 -0.000 0.000 0.358 119 F C 0.075 175.709 175.800 -0.277 0.000 1.151 119 F CA -0.333 57.564 58.000 -0.173 0.000 1.161 119 F CB 0.260 39.188 39.000 -0.119 0.000 1.245 119 F HN 0.426 nan 8.300 nan 0.000 0.545 120 W N 4.953 126.324 121.300 0.118 0.000 2.238 120 W HA 0.320 4.980 4.660 -0.000 0.000 0.321 120 W C 0.821 177.356 176.519 0.028 0.000 1.293 120 W CA -0.619 56.744 57.345 0.029 0.000 1.204 120 W CB 0.726 30.168 29.460 -0.030 0.000 1.167 120 W HN 0.464 nan 8.180 nan 0.000 0.553 121 L N 1.630 123.005 121.223 0.253 0.000 2.408 121 L HA 0.089 4.429 4.340 -0.000 0.000 0.215 121 L C 0.144 177.088 176.870 0.123 0.000 1.081 121 L CA 0.603 55.518 54.840 0.126 0.000 0.840 121 L CB -0.350 41.741 42.059 0.053 0.000 1.002 121 L HN 0.539 nan 8.230 nan 0.000 0.468 122 D N -3.247 117.252 120.400 0.164 0.000 2.992 122 D HA 0.082 4.722 4.640 -0.000 0.000 0.349 122 D C 0.812 177.115 176.300 0.005 0.000 1.393 122 D CA 0.109 54.150 54.000 0.067 0.000 0.887 122 D CB 0.225 41.046 40.800 0.035 0.000 1.447 122 D HN -0.165 nan 8.370 nan 0.000 0.524 123 G N -0.770 107.979 108.800 -0.085 0.000 2.448 123 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.219 123 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.219 123 G C 1.021 175.807 174.900 -0.191 0.000 1.127 123 G CA 0.946 45.921 45.100 -0.208 0.000 0.766 123 G HN 0.353 nan 8.290 nan 0.000 0.552 124 K N -0.544 119.839 120.400 -0.028 0.000 2.370 124 K HA 0.279 4.599 4.320 -0.000 0.000 0.194 124 K C 0.542 177.257 176.600 0.192 0.000 1.070 124 K CA 0.320 56.634 56.287 0.046 0.000 0.998 124 K CB 0.711 33.230 32.500 0.032 0.000 0.911 124 K HN 0.127 nan 8.250 nan 0.000 0.533 125 K N 0.268 120.805 120.400 0.229 0.000 2.259 125 K HA 0.537 4.857 4.320 -0.000 0.000 0.249 125 K C -0.846 175.919 176.600 0.276 0.000 0.942 125 K CA -0.922 55.499 56.287 0.223 0.000 0.816 125 K CB 2.025 34.587 32.500 0.103 0.000 1.155 125 K HN 0.166 nan 8.250 nan 0.000 0.428 126 C N 0.245 119.566 119.300 0.035 0.000 3.173 126 C HA 0.570 5.030 4.460 -0.000 0.000 0.310 126 C C -0.606 174.290 174.990 -0.156 0.000 1.306 126 C CA -1.285 57.606 59.018 -0.212 0.000 1.426 126 C CB -0.076 27.138 27.740 -0.877 0.000 1.800 126 C HN 0.799 nan 8.230 nan 0.000 0.470 127 L N 3.013 124.143 121.223 -0.157 0.000 2.397 127 L HA 0.401 4.741 4.340 -0.000 0.000 0.271 127 L C 1.224 178.076 176.870 -0.029 0.000 1.148 127 L CA -0.164 54.591 54.840 -0.142 0.000 0.825 127 L CB 0.508 42.368 42.059 -0.333 0.000 1.117 127 L HN 0.911 nan 8.230 nan 0.000 0.456 128 R N 4.304 124.822 120.500 0.031 0.000 2.537 128 R HA 0.157 4.497 4.340 -0.000 0.000 0.280 128 R C -2.237 174.114 176.300 0.084 0.000 1.058 128 R CA -1.138 54.989 56.100 0.043 0.000 1.057 128 R CB 0.511 30.822 30.300 0.018 0.000 0.973 128 R HN 0.365 nan 8.270 nan 0.000 0.438 129 P HA 0.075 nan 4.420 nan 0.000 0.267 129 P C -0.143 177.241 177.300 0.141 0.000 1.289 129 P CA 0.456 63.645 63.100 0.148 0.000 0.866 129 P CB 0.463 32.270 31.700 0.179 0.000 1.309 130 M N -2.747 116.885 119.600 0.054 0.000 2.732 130 M HA 0.291 4.771 4.480 -0.000 0.000 0.272 130 M C -0.947 175.324 176.300 -0.048 0.000 1.203 130 M CA -0.765 54.547 55.300 0.019 0.000 0.841 130 M CB 1.400 34.013 32.600 0.022 0.000 1.685 130 M HN -0.382 nan 8.290 nan 0.000 0.492 131 L N 0.863 122.032 121.223 -0.090 0.000 2.529 131 L HA 0.253 4.593 4.340 -0.000 0.000 0.223 131 L C 2.545 179.272 176.870 -0.239 0.000 1.113 131 L CA 0.906 55.661 54.840 -0.142 0.000 0.861 131 L CB -0.443 41.538 42.059 -0.129 0.000 1.012 131 L HN 1.007 nan 8.230 nan 0.000 0.461 132 A N 1.922 124.581 122.820 -0.268 0.000 1.869 132 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 132 A C 0.086 177.356 177.584 -0.523 0.000 1.203 132 A CA 2.063 53.830 52.037 -0.451 0.000 0.638 132 A CB -1.927 16.849 19.000 -0.372 0.000 0.831 132 A HN 0.273 nan 8.150 nan 0.000 0.450 133 P HA -0.211 nan 4.420 nan 0.000 0.216 133 P C 0.667 177.669 177.300 -0.497 0.000 1.157 133 P CA 1.750 64.579 63.100 -0.451 0.000 0.880 133 P CB -0.379 31.328 31.700 0.011 0.000 0.791 134 N N -0.035 118.486 118.700 -0.298 0.000 2.120 134 N HA -0.091 4.649 4.740 -0.000 0.000 0.188 134 N C 1.999 177.283 175.510 -0.376 0.000 1.024 134 N CA 1.012 53.912 53.050 -0.251 0.000 0.852 134 N CB -1.087 37.296 38.487 -0.174 0.000 1.003 134 N HN 0.228 nan 8.380 nan 0.000 0.424 135 L N -0.862 120.045 121.223 -0.527 0.000 2.201 135 L HA -0.117 4.223 4.340 -0.000 0.000 0.212 135 L C 1.934 178.140 176.870 -1.106 0.000 1.105 135 L CA 0.715 55.115 54.840 -0.734 0.000 0.775 135 L CB -0.406 41.175 42.059 -0.797 0.000 0.913 135 L HN 0.104 nan 8.230 nan 0.000 0.440 136 Y N 0.860 120.433 120.300 -1.212 0.000 2.181 136 Y HA -0.253 4.297 4.550 -0.000 0.000 0.288 136 Y C 2.860 178.385 175.900 -0.624 0.000 1.146 136 Y CA 1.801 59.158 58.100 -1.239 0.000 1.164 136 Y CB -0.753 36.597 38.460 -1.851 0.000 0.982 136 Y HN 0.115 nan 8.280 nan 0.000 0.515 137 T N 0.468 114.821 114.554 -0.335 0.000 2.708 137 T HA -0.188 4.162 4.350 -0.000 0.000 0.266 137 T C 2.149 176.818 174.700 -0.052 0.000 1.037 137 T CA 1.576 63.637 62.100 -0.065 0.000 1.146 137 T CB -0.637 68.214 68.868 -0.028 0.000 0.865 137 T HN 0.222 nan 8.240 nan 0.000 0.435 138 L N -0.729 120.409 121.223 -0.142 0.000 2.131 138 L HA -0.107 4.233 4.340 -0.000 0.000 0.210 138 L C 2.624 179.524 176.870 0.049 0.000 1.092 138 L CA 1.094 55.885 54.840 -0.081 0.000 0.759 138 L CB -0.527 41.461 42.059 -0.119 0.000 0.903 138 L HN 0.360 nan 8.230 nan 0.000 0.435 139 W N 0.483 121.718 121.300 -0.109 0.000 2.332 139 W HA -0.159 4.501 4.660 -0.000 0.000 0.321 139 W C 2.814 179.310 176.519 -0.038 0.000 1.219 139 W CA 0.875 58.170 57.345 -0.082 0.000 1.277 139 W CB -1.024 28.365 29.460 -0.119 0.000 1.161 139 W HN 0.124 nan 8.180 nan 0.000 0.476 140 R N 0.437 121.093 120.500 0.261 0.000 2.103 140 R HA -0.215 4.124 4.340 -0.000 0.000 0.242 140 R C 2.002 178.362 176.300 0.099 0.000 1.142 140 R CA 2.165 58.373 56.100 0.181 0.000 0.960 140 R CB -0.301 30.108 30.300 0.182 0.000 0.858 140 R HN 0.284 nan 8.270 nan 0.000 0.439 141 E N -0.076 120.154 120.200 0.051 0.000 2.072 141 E HA -0.135 4.215 4.350 -0.000 0.000 0.190 141 E C 2.016 178.558 176.600 -0.097 0.000 0.982 141 E CA 0.949 57.336 56.400 -0.022 0.000 0.803 141 E CB -0.001 29.668 29.700 -0.051 0.000 0.755 141 E HN 0.318 nan 8.360 nan 0.000 0.453 142 L N 1.181 122.329 121.223 -0.125 0.000 2.313 142 L HA -0.075 4.265 4.340 -0.000 0.000 0.214 142 L C 2.526 179.330 176.870 -0.110 0.000 1.119 142 L CA 0.525 55.194 54.840 -0.286 0.000 0.809 142 L CB -0.146 41.720 42.059 -0.320 0.000 0.933 142 L HN 0.121 nan 8.230 nan 0.000 0.449 143 E N 1.698 121.904 120.200 0.010 0.000 2.204 143 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 143 E C 1.758 178.391 176.600 0.056 0.000 0.989 143 E CA 0.855 57.290 56.400 0.058 0.000 0.824 143 E CB 0.247 29.996 29.700 0.082 0.000 0.756 143 E HN 0.578 nan 8.360 nan 0.000 0.477 144 R N -0.535 119.979 120.500 0.023 0.000 2.317 144 R HA 0.198 4.538 4.340 -0.000 0.000 0.208 144 R C 1.946 178.255 176.300 0.014 0.000 0.914 144 R CA 0.117 56.234 56.100 0.028 0.000 1.060 144 R CB 0.152 30.468 30.300 0.026 0.000 1.015 144 R HN 0.108 nan 8.270 nan 0.000 0.498 145 L N -1.485 119.723 121.223 -0.025 0.000 2.685 145 L HA 0.374 4.714 4.340 -0.000 0.000 0.235 145 L C -0.061 176.937 176.870 0.214 0.000 1.070 145 L CA -0.257 54.572 54.840 -0.018 0.000 0.888 145 L CB 0.270 42.185 42.059 -0.241 0.000 1.203 145 L HN 0.093 nan 8.230 nan 0.000 0.499 146 W N 0.718 122.030 121.300 0.019 0.000 2.761 146 W HA 0.389 5.049 4.660 -0.000 0.000 0.340 146 W C -0.531 175.989 176.519 0.003 0.000 1.072 146 W CA -1.629 55.721 57.345 0.008 0.000 1.215 146 W CB 0.819 30.283 29.460 0.006 0.000 1.420 146 W HN -0.217 nan 8.180 nan 0.000 0.519 147 D N 1.659 122.179 120.400 0.201 0.000 2.382 147 D HA 0.125 4.765 4.640 -0.000 0.000 0.245 147 D C 0.151 176.497 176.300 0.077 0.000 1.120 147 D CA 0.134 54.194 54.000 0.099 0.000 0.890 147 D CB 1.119 41.944 40.800 0.042 0.000 1.201 147 D HN 0.021 nan 8.370 nan 0.000 0.433 148 K N 1.845 122.276 120.400 0.051 0.000 2.168 148 K HA 0.339 4.659 4.320 -0.000 0.000 0.258 148 K C -2.148 174.452 176.600 -0.001 0.000 1.010 148 K CA -1.244 55.056 56.287 0.022 0.000 0.929 148 K CB 0.126 32.633 32.500 0.012 0.000 0.998 148 K HN 0.167 nan 8.250 nan 0.000 0.479 149 P HA 0.186 nan 4.420 nan 0.000 0.276 149 P C -0.800 176.476 177.300 -0.040 0.000 1.235 149 P CA -0.086 62.993 63.100 -0.034 0.000 0.772 149 P CB 0.466 32.142 31.700 -0.041 0.000 0.871 150 I N 3.838 124.394 120.570 -0.023 0.000 2.331 150 I HA 0.327 4.497 4.170 -0.000 0.000 0.292 150 I C 0.733 176.854 176.117 0.007 0.000 0.998 150 I CA -0.509 60.818 61.300 0.046 0.000 1.267 150 I CB 0.988 39.069 38.000 0.136 0.000 1.386 150 I HN 0.124 nan 8.210 nan 0.000 0.476 151 R N 7.763 128.247 120.500 -0.027 0.000 2.360 151 R HA 0.656 4.996 4.340 -0.000 0.000 0.318 151 R C -0.861 175.561 176.300 0.202 0.000 0.950 151 R CA -0.541 55.486 56.100 -0.121 0.000 0.837 151 R CB 1.721 31.539 30.300 -0.804 0.000 1.165 151 R HN 0.627 nan 8.270 nan 0.000 0.458 152 I N -0.236 120.602 120.570 0.446 0.000 2.934 152 I HA 0.768 4.938 4.170 -0.000 0.000 0.306 152 I C -1.069 175.427 176.117 0.631 0.000 1.110 152 I CA -1.234 60.370 61.300 0.508 0.000 1.019 152 I CB 2.241 40.444 38.000 0.339 0.000 1.227 152 I HN 0.484 nan 8.210 nan 0.000 0.434 153 F N 1.138 121.237 119.950 0.248 0.000 2.686 153 F HA 0.826 5.353 4.527 -0.000 0.000 0.311 153 F C -1.328 174.503 175.800 0.052 0.000 1.128 153 F CA -0.723 57.352 58.000 0.124 0.000 0.946 153 F CB 1.558 40.584 39.000 0.043 0.000 1.336 153 F HN 0.823 nan 8.300 nan 0.000 0.457 154 E N 1.848 122.045 120.200 -0.005 0.000 2.331 154 E HA 0.678 5.028 4.350 -0.000 0.000 0.275 154 E C -2.088 174.509 176.600 -0.005 0.000 0.895 154 E CA -0.790 55.523 56.400 -0.144 0.000 0.753 154 E CB 2.474 32.099 29.700 -0.125 0.000 1.216 154 E HN 0.784 nan 8.360 nan 0.000 0.434 155 I N 3.404 123.946 120.570 -0.046 0.000 2.410 155 I HA 0.683 4.853 4.170 -0.000 0.000 0.286 155 I C -0.068 176.021 176.117 -0.046 0.000 1.009 155 I CA -0.533 60.767 61.300 -0.000 0.000 1.111 155 I CB 1.818 39.836 38.000 0.031 0.000 1.262 155 I HN 0.634 nan 8.210 nan 0.000 0.443 156 G N 3.057 111.821 108.800 -0.060 0.000 2.632 156 G HA2 0.378 4.338 3.960 -0.000 0.000 0.292 156 G HA3 0.378 4.338 3.960 -0.000 0.000 0.292 156 G C -1.027 173.780 174.900 -0.155 0.000 1.465 156 G CA -0.532 44.514 45.100 -0.092 0.000 0.824 156 G HN 0.318 nan 8.290 nan 0.000 0.509 157 T N 0.134 114.572 114.554 -0.194 0.000 2.940 157 T HA 0.415 4.765 4.350 -0.000 0.000 0.309 157 T C -0.088 174.306 174.700 -0.511 0.000 1.056 157 T CA 0.347 62.219 62.100 -0.380 0.000 1.137 157 T CB 0.440 69.093 68.868 -0.358 0.000 0.976 157 T HN 0.612 nan 8.240 nan 0.000 0.547 158 C N 2.402 121.140 119.300 -0.935 0.000 2.889 158 C HA 0.740 5.200 4.460 -0.000 0.000 0.307 158 C C -1.175 173.021 174.990 -1.322 0.000 1.251 158 C CA -1.003 57.458 59.018 -0.927 0.000 1.593 158 C CB 1.022 28.217 27.740 -0.908 0.000 2.104 158 C HN 0.885 nan 8.230 nan 0.000 0.476 159 Y N 0.430 120.489 120.300 -0.402 0.000 2.512 159 Y HA 0.738 5.288 4.550 -0.000 0.000 0.348 159 Y C 0.261 176.321 175.900 0.267 0.000 0.990 159 Y CA -0.810 57.289 58.100 -0.002 0.000 1.033 159 Y CB 1.240 39.796 38.460 0.161 0.000 1.259 159 Y HN 0.415 nan 8.280 nan 0.000 0.461 160 R N 1.371 122.225 120.500 0.591 0.000 2.508 160 R HA 0.236 4.576 4.340 -0.000 0.000 0.283 160 R C 0.112 176.520 176.300 0.180 0.000 1.120 160 R CA -0.737 55.574 56.100 0.352 0.000 0.958 160 R CB 1.657 32.222 30.300 0.443 0.000 1.215 160 R HN 0.873 nan 8.270 nan 0.000 0.427 161 K N 0.580 120.674 120.400 -0.509 0.000 2.400 161 K HA 0.137 4.457 4.320 -0.000 0.000 0.194 161 K C -0.018 176.413 176.600 -0.281 0.000 1.033 161 K CA 0.579 56.431 56.287 -0.724 0.000 1.021 161 K CB 0.632 32.280 32.500 -1.420 0.000 0.808 161 K HN 0.257 nan 8.250 nan 0.000 0.505 162 E N 0.866 120.979 120.200 -0.145 0.000 2.304 162 E HA 0.275 4.625 4.350 -0.000 0.000 0.277 162 E C -1.775 174.826 176.600 0.001 0.000 0.898 162 E CA -0.419 55.883 56.400 -0.163 0.000 0.764 162 E CB 2.171 31.799 29.700 -0.120 0.000 1.216 162 E HN 0.296 nan 8.360 nan 0.000 0.419 163 S N 2.493 118.197 115.700 0.006 0.000 2.596 163 S HA 0.336 4.806 4.470 -0.000 0.000 0.270 163 S C -0.888 173.744 174.600 0.053 0.000 1.155 163 S CA -0.879 57.387 58.200 0.110 0.000 0.827 163 S CB 1.256 64.602 63.200 0.243 0.000 1.130 163 S HN 0.461 nan 8.310 nan 0.000 0.467 164 Q N 0.786 120.613 119.800 0.046 0.000 2.241 164 Q HA 0.409 4.749 4.340 -0.000 0.000 0.296 164 Q C 0.480 176.494 176.000 0.024 0.000 0.889 164 Q CA -0.709 55.111 55.803 0.027 0.000 1.089 164 Q CB 0.434 29.187 28.738 0.025 0.000 1.195 164 Q HN 0.748 nan 8.270 nan 0.000 0.451 165 G N 0.008 108.824 108.800 0.027 0.000 2.410 165 G HA2 0.470 4.430 3.960 -0.000 0.000 0.330 165 G HA3 0.470 4.430 3.960 -0.000 0.000 0.330 165 G C 0.715 175.626 174.900 0.018 0.000 1.142 165 G CA -0.217 44.886 45.100 0.005 0.000 0.902 165 G HN 0.230 nan 8.290 nan 0.000 0.491 166 A N 0.851 123.678 122.820 0.010 0.000 1.884 166 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 166 A C 1.345 178.943 177.584 0.024 0.000 1.197 166 A CA 1.317 53.365 52.037 0.018 0.000 0.637 166 A CB -0.432 18.578 19.000 0.018 0.000 0.827 166 A HN 0.606 nan 8.150 nan 0.000 0.450 167 Q N -0.526 119.282 119.800 0.013 0.000 2.348 167 Q HA 0.299 4.639 4.340 -0.000 0.000 0.265 167 Q C -0.851 175.159 176.000 0.016 0.000 0.998 167 Q CA -0.420 55.391 55.803 0.012 0.000 0.831 167 Q CB 1.530 30.262 28.738 -0.010 0.000 1.251 167 Q HN 0.689 nan 8.270 nan 0.000 0.456 168 H N 4.099 123.146 119.070 -0.038 0.000 2.481 168 H HA 0.470 5.026 4.556 -0.000 0.000 0.339 168 H C -1.334 173.994 175.328 -0.001 0.000 1.131 168 H CA -0.326 55.703 56.048 -0.032 0.000 1.301 168 H CB 0.826 30.583 29.762 -0.008 0.000 1.476 168 H HN 0.551 nan 8.280 nan 0.000 0.529 169 L N 4.534 125.330 121.223 -0.711 0.000 2.409 169 L HA 0.143 4.483 4.340 -0.000 0.000 0.272 169 L C 0.962 177.589 176.870 -0.406 0.000 0.980 169 L CA -0.840 53.792 54.840 -0.345 0.000 0.826 169 L CB 1.943 43.927 42.059 -0.125 0.000 1.268 169 L HN 0.631 nan 8.230 nan 0.000 0.407 170 N N 1.154 119.874 118.700 0.034 0.000 2.188 170 N HA -0.073 4.667 4.740 -0.000 0.000 0.184 170 N C -0.266 175.423 175.510 0.299 0.000 1.018 170 N CA 1.137 54.411 53.050 0.374 0.000 0.858 170 N CB 0.293 39.063 38.487 0.471 0.000 0.989 170 N HN 0.612 nan 8.380 nan 0.000 0.426 171 E N -0.153 120.102 120.200 0.092 0.000 2.191 171 E HA 0.342 4.692 4.350 -0.000 0.000 0.263 171 E C -1.014 175.529 176.600 -0.096 0.000 0.881 171 E CA -0.591 55.683 56.400 -0.211 0.000 0.757 171 E CB 1.284 30.866 29.700 -0.198 0.000 1.147 171 E HN 0.092 nan 8.360 nan 0.000 0.414 172 F N -1.365 118.406 119.950 -0.300 0.000 2.629 172 F HA 0.653 5.180 4.527 -0.000 0.000 0.316 172 F C -0.483 175.200 175.800 -0.194 0.000 1.081 172 F CA -1.213 56.665 58.000 -0.203 0.000 0.954 172 F CB 1.195 40.097 39.000 -0.163 0.000 1.337 172 F HN -0.025 nan 8.300 nan 0.000 0.474 173 T N 3.943 118.525 114.554 0.046 0.000 2.756 173 T HA 0.522 4.872 4.350 -0.000 0.000 0.290 173 T C -0.287 174.456 174.700 0.071 0.000 0.985 173 T CA -0.541 61.543 62.100 -0.027 0.000 0.955 173 T CB 0.791 69.646 68.868 -0.023 0.000 0.930 173 T HN 0.396 nan 8.240 nan 0.000 0.451 174 M N 3.390 123.005 119.600 0.025 0.000 2.472 174 M HA 0.522 5.002 4.480 -0.000 0.000 0.331 174 M C -0.620 175.719 176.300 0.065 0.000 1.170 174 M CA -1.063 54.288 55.300 0.085 0.000 1.009 174 M CB 1.818 34.466 32.600 0.080 0.000 1.672 174 M HN 0.529 nan 8.290 nan 0.000 0.453 175 L N 3.375 124.672 121.223 0.123 0.000 2.343 175 L HA 0.506 4.846 4.340 -0.000 0.000 0.278 175 L C -1.402 175.587 176.870 0.198 0.000 0.996 175 L CA -0.296 54.623 54.840 0.132 0.000 0.831 175 L CB 1.012 43.111 42.059 0.065 0.000 1.232 175 L HN 0.682 nan 8.230 nan 0.000 0.413 176 N N 5.461 124.254 118.700 0.155 0.000 2.354 176 N HA 0.613 5.353 4.740 -0.000 0.000 0.287 176 N C -1.354 174.272 175.510 0.192 0.000 1.016 176 N CA -0.428 52.704 53.050 0.137 0.000 0.871 176 N CB 1.946 40.443 38.487 0.017 0.000 1.299 176 N HN 0.552 nan 8.380 nan 0.000 0.482 177 L N -0.249 121.097 121.223 0.206 0.000 2.362 177 L HA 0.946 5.286 4.340 -0.000 0.000 0.271 177 L C -0.481 176.601 176.870 0.353 0.000 1.002 177 L CA -0.733 54.258 54.840 0.252 0.000 0.818 177 L CB 2.121 44.140 42.059 -0.068 0.000 1.298 177 L HN 0.525 nan 8.230 nan 0.000 0.420 178 T N -1.251 113.617 114.554 0.522 0.000 2.864 178 T HA 0.569 4.919 4.350 -0.000 0.000 0.299 178 T C -1.086 173.920 174.700 0.511 0.000 1.166 178 T CA -0.665 61.755 62.100 0.533 0.000 1.007 178 T CB 2.180 71.416 68.868 0.614 0.000 1.219 178 T HN 0.925 nan 8.240 nan 0.000 0.506 179 E N 1.103 121.510 120.200 0.345 0.000 2.265 179 E HA 0.509 4.859 4.350 -0.000 0.000 0.262 179 E C -1.841 174.745 176.600 -0.024 0.000 0.889 179 E CA -0.888 55.594 56.400 0.136 0.000 0.789 179 E CB 1.543 31.327 29.700 0.141 0.000 1.221 179 E HN 0.619 nan 8.360 nan 0.000 0.414 180 L N 4.439 125.515 121.223 -0.243 0.000 2.272 180 L HA 0.673 5.013 4.340 -0.000 0.000 0.289 180 L C 0.674 177.433 176.870 -0.185 0.000 1.032 180 L CA 0.940 55.508 54.840 -0.454 0.000 0.810 180 L CB 1.259 42.764 42.059 -0.924 0.000 1.205 180 L HN 0.788 nan 8.230 nan 0.000 0.422 181 G N 1.828 110.570 108.800 -0.095 0.000 2.192 181 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.193 181 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.193 181 G C 0.331 175.223 174.900 -0.014 0.000 0.999 181 G CA -0.041 45.038 45.100 -0.036 0.000 0.659 181 G HN 0.732 nan 8.290 nan 0.000 0.503 182 T N 4.278 118.826 114.554 -0.009 0.000 2.871 182 T HA 0.409 4.759 4.350 -0.000 0.000 0.296 182 T C -1.824 172.870 174.700 -0.009 0.000 0.998 182 T CA 0.167 62.267 62.100 0.000 0.000 1.162 182 T CB 1.267 70.140 68.868 0.009 0.000 0.947 182 T HN 0.255 nan 8.240 nan 0.000 0.536 183 P HA 0.109 nan 4.420 nan 0.000 0.267 183 P C 1.118 178.409 177.300 -0.014 0.000 1.205 183 P CA -0.202 62.896 63.100 -0.003 0.000 0.765 183 P CB 0.658 32.361 31.700 0.005 0.000 0.828 184 L N 2.595 123.807 121.223 -0.019 0.000 2.054 184 L HA -0.302 4.038 4.340 -0.000 0.000 0.220 184 L C 2.117 178.975 176.870 -0.020 0.000 1.081 184 L CA 2.047 56.868 54.840 -0.031 0.000 0.780 184 L CB -0.881 41.167 42.059 -0.019 0.000 0.893 184 L HN 0.368 nan 8.230 nan 0.000 0.438 185 E N -0.321 119.879 120.200 0.000 0.000 2.268 185 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 185 E C 1.709 178.323 176.600 0.023 0.000 0.995 185 E CA 0.884 57.294 56.400 0.016 0.000 0.836 185 E CB -0.163 29.546 29.700 0.016 0.000 0.763 185 E HN 0.535 nan 8.360 nan 0.000 0.491 186 E N 0.008 120.214 120.200 0.010 0.000 2.472 186 E HA 0.113 4.463 4.350 -0.000 0.000 0.196 186 E C 1.522 178.124 176.600 0.004 0.000 1.033 186 E CA -0.221 56.188 56.400 0.016 0.000 0.886 186 E CB 0.195 29.905 29.700 0.017 0.000 0.944 186 E HN 0.051 nan 8.360 nan 0.000 0.492 187 R N 0.426 120.905 120.500 -0.036 0.000 2.112 187 R HA -0.185 4.155 4.340 -0.000 0.000 0.242 187 R C 2.171 178.402 176.300 -0.115 0.000 1.137 187 R CA 1.650 57.687 56.100 -0.106 0.000 0.944 187 R CB -0.302 29.869 30.300 -0.215 0.000 0.857 187 R HN 0.285 nan 8.270 nan 0.000 0.435 188 H N -0.687 118.371 119.070 -0.021 0.000 2.353 188 H HA -0.109 4.447 4.556 -0.000 0.000 0.300 188 H C 2.090 177.407 175.328 -0.018 0.000 1.090 188 H CA 1.677 57.715 56.048 -0.017 0.000 1.327 188 H CB -0.031 29.720 29.762 -0.018 0.000 1.383 188 H HN 0.188 nan 8.280 nan 0.000 0.508 189 Q N 1.263 121.120 119.800 0.095 0.000 2.084 189 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 189 Q C 2.396 178.384 176.000 -0.021 0.000 0.978 189 Q CA 1.527 57.345 55.803 0.026 0.000 0.844 189 Q CB -0.114 28.633 28.738 0.014 0.000 0.898 189 Q HN 0.081 nan 8.270 nan 0.000 0.426 190 R N -0.416 120.081 120.500 -0.004 0.000 2.120 190 R HA -0.016 4.324 4.340 -0.000 0.000 0.234 190 R C 2.055 178.351 176.300 -0.006 0.000 1.123 190 R CA 1.269 57.367 56.100 -0.004 0.000 0.975 190 R CB -0.545 29.791 30.300 0.060 0.000 0.866 190 R HN 0.425 nan 8.270 nan 0.000 0.446 191 L N 0.101 121.334 121.223 0.018 0.000 2.093 191 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 191 L C 2.202 179.091 176.870 0.032 0.000 1.085 191 L CA 1.178 56.044 54.840 0.043 0.000 0.755 191 L CB -0.337 41.747 42.059 0.042 0.000 0.904 191 L HN 0.236 nan 8.230 nan 0.000 0.435 192 E N 0.079 120.284 120.200 0.009 0.000 2.047 192 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 192 E C 1.729 178.255 176.600 -0.123 0.000 0.987 192 E CA 1.166 57.571 56.400 0.009 0.000 0.799 192 E CB -0.177 29.518 29.700 -0.009 0.000 0.752 192 E HN 0.507 nan 8.360 nan 0.000 0.449 193 D N 0.546 120.754 120.400 -0.320 0.000 2.123 193 D HA -0.146 4.494 4.640 -0.000 0.000 0.196 193 D C 2.073 177.852 176.300 -0.868 0.000 0.992 193 D CA 1.052 54.541 54.000 -0.852 0.000 0.833 193 D CB -0.231 39.872 40.800 -1.161 0.000 0.954 193 D HN 0.216 nan 8.370 nan 0.000 0.455 194 M N 0.574 119.995 119.600 -0.299 0.000 2.132 194 M HA -0.082 4.398 4.480 -0.000 0.000 0.263 194 M C 2.421 178.757 176.300 0.060 0.000 1.065 194 M CA 1.209 56.550 55.300 0.068 0.000 1.122 194 M CB -0.244 32.481 32.600 0.208 0.000 1.365 194 M HN -0.041 nan 8.290 nan 0.000 0.411 195 A N 0.409 123.265 122.820 0.060 0.000 1.930 195 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 195 A C 2.230 179.697 177.584 -0.195 0.000 1.175 195 A CA 1.693 53.758 52.037 0.047 0.000 0.627 195 A CB -0.707 18.344 19.000 0.086 0.000 0.815 195 A HN 0.461 nan 8.150 nan 0.000 0.443 196 R N -1.374 119.096 120.500 -0.049 0.000 2.062 196 R HA -0.158 4.182 4.340 -0.000 0.000 0.231 196 R C 1.985 178.286 176.300 0.001 0.000 1.136 196 R CA 1.655 57.783 56.100 0.048 0.000 0.948 196 R CB -0.375 29.927 30.300 0.003 0.000 0.845 196 R HN 0.654 nan 8.270 nan 0.000 0.430 197 W N 0.488 121.746 121.300 -0.071 0.000 2.338 197 W HA -0.145 4.515 4.660 0.000 0.000 0.304 197 W C 2.126 178.486 176.519 -0.265 0.000 1.212 197 W CA 0.645 57.902 57.345 -0.146 0.000 1.264 197 W CB -0.885 28.474 29.460 -0.167 0.000 1.142 197 W HN 0.033 nan 8.180 nan 0.000 0.512 198 V N 0.283 120.111 119.914 -0.144 0.000 2.273 198 V HA -0.248 3.872 4.120 -0.000 0.000 0.242 198 V C 2.393 178.251 176.094 -0.394 0.000 1.035 198 V CA 1.391 63.434 62.300 -0.429 0.000 1.013 198 V CB -1.170 30.100 31.823 -0.922 0.000 0.652 198 V HN -0.006 nan 8.190 nan 0.000 0.452 199 L N -0.241 120.730 121.223 -0.420 0.000 2.042 199 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 199 L C 2.765 179.541 176.870 -0.157 0.000 1.076 199 L CA 1.485 56.115 54.840 -0.349 0.000 0.749 199 L CB -0.704 40.962 42.059 -0.655 0.000 0.893 199 L HN 0.365 nan 8.230 nan 0.000 0.432 200 E N 0.250 120.408 120.200 -0.070 0.000 2.077 200 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 200 E C 2.313 178.900 176.600 -0.023 0.000 0.989 200 E CA 1.418 57.830 56.400 0.020 0.000 0.800 200 E CB -0.192 29.552 29.700 0.074 0.000 0.746 200 E HN 0.481 nan 8.360 nan 0.000 0.452 201 A N 1.315 124.096 122.820 -0.064 0.000 1.972 201 A HA -0.069 4.251 4.320 -0.000 0.000 0.219 201 A C 2.307 179.834 177.584 -0.095 0.000 1.169 201 A CA 1.824 53.809 52.037 -0.085 0.000 0.635 201 A CB -0.376 18.543 19.000 -0.135 0.000 0.810 201 A HN 0.244 nan 8.150 nan 0.000 0.446 202 A N -1.813 120.933 122.820 -0.123 0.000 2.206 202 A HA 0.399 4.719 4.320 -0.000 0.000 0.211 202 A C 1.702 179.252 177.584 -0.056 0.000 1.158 202 A CA 1.242 53.216 52.037 -0.105 0.000 0.761 202 A CB -0.854 18.061 19.000 -0.141 0.000 0.801 202 A HN 1.943 nan 8.150 nan 0.000 0.473 203 G N -0.937 107.841 108.800 -0.036 0.000 2.165 203 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.226 203 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.226 203 G C -0.171 174.737 174.900 0.013 0.000 1.035 203 G CA 0.154 45.251 45.100 -0.006 0.000 0.744 203 G HN 0.510 nan 8.290 nan 0.000 0.501 204 I N -0.012 120.572 120.570 0.023 0.000 2.439 204 I HA 0.342 4.512 4.170 -0.000 0.000 0.283 204 I C 1.170 177.390 176.117 0.172 0.000 1.023 204 I CA -1.056 60.286 61.300 0.071 0.000 1.100 204 I CB 1.530 39.552 38.000 0.037 0.000 1.238 204 I HN 0.283 nan 8.210 nan 0.000 0.445 205 R N 3.410 124.021 120.500 0.186 0.000 2.362 205 R HA 0.286 4.626 4.340 -0.000 0.000 0.227 205 R C 0.207 176.620 176.300 0.188 0.000 0.905 205 R CA -0.127 56.110 56.100 0.228 0.000 1.067 205 R CB 0.506 30.868 30.300 0.103 0.000 1.078 205 R HN 0.505 nan 8.270 nan 0.000 0.516 206 E N 1.386 121.723 120.200 0.229 0.000 2.114 206 E HA 0.361 4.711 4.350 -0.000 0.000 0.266 206 E C -1.433 175.324 176.600 0.261 0.000 0.896 206 E CA -0.928 55.534 56.400 0.103 0.000 0.750 206 E CB 0.677 30.413 29.700 0.061 0.000 1.121 206 E HN 0.237 nan 8.360 nan 0.000 0.413 207 F N 1.248 121.204 119.950 0.010 0.000 2.744 207 F HA 0.516 5.042 4.527 -0.000 0.000 0.311 207 F C -1.523 174.281 175.800 0.007 0.000 1.144 207 F CA -1.115 56.894 58.000 0.015 0.000 0.938 207 F CB 1.093 40.112 39.000 0.032 0.000 1.292 207 F HN 0.273 nan 8.300 nan 0.000 0.444 208 E N 1.662 121.952 120.200 0.151 0.000 2.331 208 E HA 0.613 4.963 4.350 -0.000 0.000 0.275 208 E C -2.203 174.470 176.600 0.121 0.000 0.895 208 E CA -0.943 55.490 56.400 0.056 0.000 0.753 208 E CB 2.358 32.060 29.700 0.003 0.000 1.216 208 E HN 0.741 nan 8.360 nan 0.000 0.434 209 L N 3.352 124.633 121.223 0.097 0.000 2.292 209 L HA 0.424 4.764 4.340 -0.000 0.000 0.284 209 L C -0.696 176.207 176.870 0.055 0.000 1.065 209 L CA -0.312 54.583 54.840 0.092 0.000 0.806 209 L CB 1.535 43.658 42.059 0.107 0.000 1.175 209 L HN 0.364 nan 8.230 nan 0.000 0.431 210 V N 1.537 121.482 119.914 0.051 0.000 2.789 210 V HA 0.512 4.632 4.120 -0.000 0.000 0.311 210 V C -0.006 176.117 176.094 0.049 0.000 1.073 210 V CA -0.771 61.553 62.300 0.039 0.000 0.921 210 V CB 2.306 34.148 31.823 0.031 0.000 1.009 210 V HN 0.725 nan 8.190 nan 0.000 0.426 211 T N 4.148 118.732 114.554 0.050 0.000 2.909 211 T HA 0.595 4.945 4.350 -0.000 0.000 0.289 211 T C -0.231 174.501 174.700 0.054 0.000 1.005 211 T CA -0.309 61.828 62.100 0.062 0.000 1.084 211 T CB 1.055 69.963 68.868 0.067 0.000 0.975 211 T HN 0.980 nan 8.240 nan 0.000 0.509 212 E N 0.263 120.502 120.200 0.065 0.000 2.460 212 E HA 0.704 5.054 4.350 -0.000 0.000 0.277 212 E C -1.424 175.228 176.600 0.086 0.000 1.010 212 E CA -1.050 55.391 56.400 0.067 0.000 0.838 212 E CB 1.609 31.349 29.700 0.066 0.000 1.448 212 E HN 0.409 nan 8.360 nan 0.000 0.462 213 S N 0.123 115.876 115.700 0.088 0.000 2.619 213 S HA 0.524 4.994 4.470 -0.000 0.000 0.280 213 S C -1.529 173.138 174.600 0.111 0.000 1.150 213 S CA -0.276 57.986 58.200 0.102 0.000 0.978 213 S CB 1.198 64.440 63.200 0.069 0.000 1.041 213 S HN 0.748 nan 8.310 nan 0.000 0.485 214 S N 3.137 118.929 115.700 0.154 0.000 2.536 214 S HA 0.555 5.025 4.470 -0.000 0.000 0.298 214 S C 0.952 175.618 174.600 0.111 0.000 1.083 214 S CA -0.738 57.553 58.200 0.151 0.000 0.995 214 S CB 1.235 64.581 63.200 0.243 0.000 1.058 214 S HN 0.510 nan 8.310 nan 0.000 0.488 215 V N 2.444 122.400 119.914 0.071 0.000 2.594 215 V HA -0.106 4.014 4.120 -0.000 0.000 0.253 215 V C 2.121 178.220 176.094 0.008 0.000 1.069 215 V CA 1.637 63.958 62.300 0.036 0.000 1.082 215 V CB -0.962 30.885 31.823 0.039 0.000 0.680 215 V HN 0.799 nan 8.190 nan 0.000 0.469 216 V N -1.275 118.617 119.914 -0.036 0.000 2.374 216 V HA -0.080 4.040 4.120 -0.000 0.000 0.241 216 V C 1.719 177.578 176.094 -0.391 0.000 1.034 216 V CA 1.520 63.616 62.300 -0.340 0.000 1.037 216 V CB -0.546 30.906 31.823 -0.619 0.000 0.682 216 V HN 0.583 nan 8.190 nan 0.000 0.463 217 Y N 0.387 120.818 120.300 0.220 0.000 2.584 217 Y HA 0.609 5.159 4.550 -0.000 0.000 0.254 217 Y C 1.448 177.677 175.900 0.548 0.000 1.177 217 Y CA 0.163 58.465 58.100 0.336 0.000 1.216 217 Y CB 0.018 38.598 38.460 0.201 0.000 1.172 217 Y HN 0.322 nan 8.280 nan 0.000 0.529 218 G N 0.596 109.736 108.800 0.567 0.000 2.528 218 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.262 218 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.262 218 G C -0.765 174.356 174.900 0.368 0.000 1.200 218 G CA -0.262 45.151 45.100 0.522 0.000 0.951 218 G HN 0.215 nan 8.290 nan 0.000 0.566 219 D N 1.823 122.401 120.400 0.297 0.000 2.417 219 D HA 0.481 5.121 4.640 -0.000 0.000 0.250 219 D C 0.559 176.989 176.300 0.217 0.000 1.166 219 D CA 1.060 55.171 54.000 0.185 0.000 0.881 219 D CB 0.890 41.750 40.800 0.100 0.000 1.164 219 D HN 0.480 nan 8.370 nan 0.000 0.467 220 T N 0.812 115.463 114.554 0.163 0.000 2.901 220 T HA 0.484 4.834 4.350 -0.000 0.000 0.293 220 T C -0.308 174.441 174.700 0.082 0.000 1.084 220 T CA -0.672 61.507 62.100 0.132 0.000 1.008 220 T CB 2.012 70.957 68.868 0.127 0.000 1.170 220 T HN -0.006 nan 8.240 nan 0.000 0.509 221 V N 2.424 122.369 119.914 0.052 0.000 2.487 221 V HA 0.503 4.623 4.120 -0.000 0.000 0.298 221 V C -1.018 175.078 176.094 0.002 0.000 1.028 221 V CA -0.848 61.475 62.300 0.039 0.000 0.860 221 V CB 1.844 33.687 31.823 0.034 0.000 0.991 221 V HN 0.827 nan 8.190 nan 0.000 0.427 222 D N 2.845 123.249 120.400 0.006 0.000 2.350 222 D HA 0.533 5.173 4.640 -0.000 0.000 0.245 222 D C -0.641 175.652 176.300 -0.012 0.000 1.036 222 D CA -0.293 53.691 54.000 -0.028 0.000 0.848 222 D CB 2.691 43.483 40.800 -0.013 0.000 1.307 222 D HN 0.249 nan 8.370 nan 0.000 0.469 223 V N 2.986 122.869 119.914 -0.051 0.000 2.383 223 V HA 0.395 4.515 4.120 -0.000 0.000 0.275 223 V C 0.115 176.229 176.094 0.034 0.000 1.036 223 V CA -0.414 61.896 62.300 0.016 0.000 0.889 223 V CB 0.971 32.769 31.823 -0.042 0.000 0.985 223 V HN 0.403 nan 8.190 nan 0.000 0.459 224 M N 4.717 124.370 119.600 0.088 0.000 2.393 224 M HA 0.486 4.965 4.480 -0.000 0.000 0.316 224 M C -0.477 175.888 176.300 0.109 0.000 1.087 224 M CA -0.588 54.756 55.300 0.073 0.000 0.937 224 M CB 2.063 34.692 32.600 0.048 0.000 1.668 224 M HN 0.512 nan 8.290 nan 0.000 0.438 225 K N 1.758 122.212 120.400 0.089 0.000 2.432 225 K HA 0.486 4.806 4.320 -0.000 0.000 0.226 225 K C 0.561 177.194 176.600 0.055 0.000 1.057 225 K CA 0.475 56.819 56.287 0.094 0.000 1.034 225 K CB 0.183 32.742 32.500 0.099 0.000 1.561 225 K HN 0.962 nan 8.250 nan 0.000 0.492 226 G N 3.192 112.018 108.800 0.044 0.000 2.779 226 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.284 226 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.284 226 G C 0.271 175.187 174.900 0.026 0.000 1.326 226 G CA 0.402 45.520 45.100 0.029 0.000 0.983 226 G HN 0.687 nan 8.290 nan 0.000 0.555 227 D N 0.915 121.329 120.400 0.023 0.000 2.398 227 D HA 0.218 4.858 4.640 -0.000 0.000 0.210 227 D C 1.068 177.379 176.300 0.018 0.000 1.094 227 D CA -0.015 53.997 54.000 0.020 0.000 0.839 227 D CB 0.258 41.068 40.800 0.017 0.000 0.963 227 D HN 0.531 nan 8.370 nan 0.000 0.506 228 L N 1.413 122.649 121.223 0.022 0.000 2.289 228 L HA 0.323 4.663 4.340 -0.000 0.000 0.285 228 L C 0.362 177.241 176.870 0.014 0.000 1.049 228 L CA -0.655 54.194 54.840 0.016 0.000 0.804 228 L CB 1.915 43.986 42.059 0.020 0.000 1.195 228 L HN -0.066 nan 8.230 nan 0.000 0.428 229 E N 2.900 123.098 120.200 -0.002 0.000 2.200 229 E HA 0.225 4.575 4.350 -0.000 0.000 0.283 229 E C 0.179 176.761 176.600 -0.029 0.000 1.015 229 E CA -0.371 56.018 56.400 -0.019 0.000 0.819 229 E CB 1.119 30.799 29.700 -0.034 0.000 1.081 229 E HN 0.624 nan 8.360 nan 0.000 0.397 230 L N 3.096 124.300 121.223 -0.032 0.000 2.408 230 L HA 0.404 4.744 4.340 -0.000 0.000 0.215 230 L C 0.636 177.433 176.870 -0.121 0.000 1.081 230 L CA 0.223 55.054 54.840 -0.016 0.000 0.840 230 L CB 0.297 42.378 42.059 0.037 0.000 1.002 230 L HN 0.532 nan 8.230 nan 0.000 0.468 231 A N -1.275 121.383 122.820 -0.271 0.000 2.601 231 A HA 0.744 5.064 4.320 -0.000 0.000 0.291 231 A C -1.124 176.246 177.584 -0.356 0.000 1.075 231 A CA -0.370 51.342 52.037 -0.541 0.000 0.671 231 A CB 1.553 19.689 19.000 -1.441 0.000 1.277 231 A HN -0.130 nan 8.150 nan 0.000 0.417 232 S N -1.127 114.368 115.700 -0.342 0.000 2.540 232 S HA 0.890 5.360 4.470 -0.000 0.000 0.275 232 S C 0.038 174.525 174.600 -0.188 0.000 1.123 232 S CA 0.061 58.139 58.200 -0.204 0.000 0.907 232 S CB 1.934 65.040 63.200 -0.156 0.000 1.081 232 S HN 1.975 nan 8.310 nan 0.000 0.476 233 G N 0.614 109.353 108.800 -0.101 0.000 2.731 233 G HA2 0.918 4.878 3.960 -0.000 0.000 0.309 233 G HA3 0.918 4.878 3.960 -0.000 0.000 0.309 233 G C -1.483 173.444 174.900 0.047 0.000 1.273 233 G CA 0.019 45.101 45.100 -0.030 0.000 0.798 233 G HN 1.174 nan 8.290 nan 0.000 0.509 234 A N -1.295 121.598 122.820 0.122 0.000 2.467 234 A HA 0.841 5.160 4.320 -0.000 0.000 0.301 234 A C -0.970 176.573 177.584 -0.068 0.000 1.126 234 A CA 0.123 52.221 52.037 0.102 0.000 0.632 234 A CB 0.980 20.118 19.000 0.231 0.000 1.331 234 A HN 1.951 nan 8.150 nan 0.000 0.482 235 M N -0.620 118.749 119.600 -0.385 0.000 2.593 235 M HA 0.846 5.326 4.480 -0.000 0.000 0.290 235 M C -0.081 175.457 176.300 -1.269 0.000 1.244 235 M CA -0.355 54.425 55.300 -0.867 0.000 0.857 235 M CB 2.077 34.387 32.600 -0.483 0.000 1.738 235 M HN 1.305 nan 8.290 nan 0.000 0.461 236 G N 0.418 108.136 108.800 -1.805 0.000 2.537 236 G HA2 0.747 4.707 3.960 -0.000 0.000 0.308 236 G HA3 0.747 4.707 3.960 -0.000 0.000 0.308 236 G C -3.198 171.380 174.900 -0.537 0.000 1.237 236 G CA -1.952 42.440 45.100 -1.180 0.000 0.968 236 G HN 0.467 nan 8.290 nan 0.000 0.481 237 P HA -0.022 nan 4.420 nan 0.000 0.258 237 P C -0.497 176.822 177.300 0.032 0.000 1.172 237 P CA 0.690 63.791 63.100 0.003 0.000 0.762 237 P CB 0.107 31.834 31.700 0.044 0.000 0.764 238 H N 3.617 122.748 119.070 0.102 0.000 2.679 238 H HA 0.179 4.735 4.556 -0.000 0.000 0.367 238 H C 0.814 176.245 175.328 0.170 0.000 1.162 238 H CA -0.854 55.266 56.048 0.120 0.000 1.181 238 H CB 1.124 31.034 29.762 0.247 0.000 1.693 238 H HN 0.324 nan 8.280 nan 0.000 0.538 239 F N 2.460 122.473 119.950 0.104 0.000 2.408 239 F HA 0.005 4.532 4.527 -0.000 0.000 0.300 239 F C 1.165 177.163 175.800 0.330 0.000 1.090 239 F CA 0.632 58.739 58.000 0.178 0.000 1.427 239 F CB -0.450 38.571 39.000 0.036 0.000 1.070 239 F HN 0.316 nan 8.300 nan 0.000 0.549 240 L N 0.267 121.597 121.223 0.178 0.000 2.509 240 L HA -0.001 4.339 4.340 -0.000 0.000 0.222 240 L C 1.602 178.593 176.870 0.202 0.000 1.123 240 L CA 0.249 55.182 54.840 0.155 0.000 0.856 240 L CB -0.584 41.481 42.059 0.010 0.000 0.985 240 L HN 0.043 nan 8.230 nan 0.000 0.456 241 D N 0.437 121.024 120.400 0.311 0.000 2.149 241 D HA -0.253 4.386 4.640 -0.000 0.000 0.198 241 D C 1.784 178.112 176.300 0.048 0.000 0.990 241 D CA 1.108 55.268 54.000 0.266 0.000 0.839 241 D CB 0.098 41.112 40.800 0.356 0.000 0.948 241 D HN 0.384 nan 8.370 nan 0.000 0.460 242 E N 1.221 121.453 120.200 0.054 0.000 2.048 242 E HA -0.248 4.101 4.350 -0.000 0.000 0.202 242 E C 1.735 178.292 176.600 -0.072 0.000 1.021 242 E CA 1.514 57.913 56.400 -0.001 0.000 0.825 242 E CB 0.104 29.852 29.700 0.079 0.000 0.756 242 E HN 0.139 nan 8.360 nan 0.000 0.454 243 K N -0.922 119.403 120.400 -0.124 0.000 2.280 243 K HA -0.151 4.169 4.320 -0.000 0.000 0.202 243 K C 1.453 177.775 176.600 -0.463 0.000 1.047 243 K CA 1.191 57.301 56.287 -0.296 0.000 0.942 243 K CB -0.116 32.148 32.500 -0.392 0.000 0.739 243 K HN 0.400 nan 8.250 nan 0.000 0.457 244 W N 1.194 122.319 121.300 -0.292 0.000 3.278 244 W HA 0.078 4.738 4.660 -0.000 0.000 0.308 244 W C -0.418 175.987 176.519 -0.189 0.000 1.253 244 W CA -0.242 56.906 57.345 -0.329 0.000 1.759 244 W CB 0.384 29.403 29.460 -0.735 0.000 1.093 244 W HN 0.050 nan 8.180 nan 0.000 0.648 245 E N 0.661 120.819 120.200 -0.070 0.000 2.287 245 E HA -0.202 4.148 4.350 -0.000 0.000 0.229 245 E C -0.557 175.808 176.600 -0.392 0.000 1.194 245 E CA 0.097 56.376 56.400 -0.202 0.000 0.704 245 E CB -1.717 28.037 29.700 0.090 0.000 1.216 245 E HN 0.045 nan 8.360 nan 0.000 0.381 246 I N 0.613 120.871 120.570 -0.520 0.000 2.406 246 I HA 0.247 4.417 4.170 -0.000 0.000 0.290 246 I C 0.467 176.264 176.117 -0.534 0.000 0.999 246 I CA -0.433 60.711 61.300 -0.260 0.000 1.124 246 I CB 0.830 38.948 38.000 0.197 0.000 1.289 246 I HN 0.099 nan 8.210 nan 0.000 0.441 247 F N 2.680 122.746 119.950 0.193 0.000 2.735 247 F HA 0.325 4.851 4.527 -0.000 0.000 0.308 247 F C 0.400 176.280 175.800 0.133 0.000 1.112 247 F CA -0.466 57.629 58.000 0.158 0.000 1.235 247 F CB 0.568 39.636 39.000 0.114 0.000 1.027 247 F HN 0.283 nan 8.300 nan 0.000 0.528 248 D N 1.848 122.396 120.400 0.247 0.000 2.433 248 D HA 0.298 4.938 4.640 -0.000 0.000 0.236 248 D C -2.599 173.807 176.300 0.176 0.000 1.026 248 D CA -1.337 52.764 54.000 0.168 0.000 0.884 248 D CB 2.445 43.300 40.800 0.092 0.000 1.384 248 D HN -0.172 nan 8.370 nan 0.000 0.477 249 P HA 0.168 nan 4.420 nan 0.000 0.274 249 P C -0.435 176.871 177.300 0.009 0.000 1.231 249 P CA -0.322 62.756 63.100 -0.035 0.000 0.790 249 P CB 0.866 32.531 31.700 -0.060 0.000 0.951 250 W N 0.803 122.040 121.300 -0.105 0.000 2.961 250 W HA 0.587 5.247 4.660 -0.000 0.000 0.368 250 W C -1.963 174.525 176.519 -0.052 0.000 1.213 250 W CA -1.141 56.105 57.345 -0.165 0.000 1.173 250 W CB 0.737 29.956 29.460 -0.401 0.000 1.487 250 W HN 0.334 nan 8.180 nan 0.000 0.585 251 V N -0.985 119.203 119.914 0.456 0.000 3.048 251 V HA 1.002 5.122 4.120 -0.000 0.000 0.303 251 V C -0.710 175.713 176.094 0.549 0.000 1.214 251 V CA -0.282 62.223 62.300 0.342 0.000 0.984 251 V CB 1.216 33.116 31.823 0.129 0.000 1.054 251 V HN 1.377 nan 8.190 nan 0.000 0.430 252 G N 2.227 111.308 108.800 0.467 0.000 2.720 252 G HA2 0.730 4.690 3.960 -0.000 0.000 0.295 252 G HA3 0.730 4.690 3.960 -0.000 0.000 0.295 252 G C -2.415 172.598 174.900 0.189 0.000 1.437 252 G CA -0.770 44.542 45.100 0.353 0.000 0.886 252 G HN 0.911 nan 8.290 nan 0.000 0.509 253 L N 0.119 121.421 121.223 0.133 0.000 2.409 253 L HA 0.900 5.240 4.340 -0.000 0.000 0.262 253 L C 0.301 177.154 176.870 -0.030 0.000 0.992 253 L CA -0.555 54.279 54.840 -0.010 0.000 0.817 253 L CB 2.345 44.424 42.059 0.034 0.000 1.350 253 L HN 0.931 nan 8.230 nan 0.000 0.411 254 G N 1.611 110.267 108.800 -0.241 0.000 2.666 254 G HA2 0.651 4.611 3.960 -0.000 0.000 0.303 254 G HA3 0.651 4.611 3.960 -0.000 0.000 0.303 254 G C -1.749 172.969 174.900 -0.302 0.000 1.412 254 G CA -0.185 44.844 45.100 -0.118 0.000 0.979 254 G HN 0.174 nan 8.290 nan 0.000 0.507 255 F N 0.911 120.840 119.950 -0.035 0.000 2.520 255 F HA 0.631 5.158 4.527 -0.000 0.000 0.322 255 F C 0.780 176.570 175.800 -0.017 0.000 1.103 255 F CA -1.069 56.905 58.000 -0.043 0.000 0.926 255 F CB 2.624 41.584 39.000 -0.067 0.000 1.154 255 F HN 0.580 nan 8.300 nan 0.000 0.453 256 G N 3.155 112.038 108.800 0.139 0.000 2.327 256 G HA2 0.424 4.384 3.960 -0.000 0.000 0.302 256 G HA3 0.424 4.384 3.960 -0.000 0.000 0.302 256 G C 0.638 175.593 174.900 0.091 0.000 1.113 256 G CA -0.442 44.718 45.100 0.099 0.000 0.921 256 G HN 0.780 nan 8.290 nan 0.000 0.425 257 L N 1.819 123.090 121.223 0.081 0.000 2.141 257 L HA -0.058 4.282 4.340 -0.000 0.000 0.209 257 L C 2.588 179.467 176.870 0.015 0.000 1.094 257 L CA 1.018 55.879 54.840 0.036 0.000 0.763 257 L CB -0.128 41.941 42.059 0.015 0.000 0.908 257 L HN 0.458 nan 8.230 nan 0.000 0.437 258 E N 0.028 120.238 120.200 0.017 0.000 2.106 258 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 258 E C 2.293 178.885 176.600 -0.014 0.000 0.984 258 E CA 0.833 57.230 56.400 -0.006 0.000 0.806 258 E CB -0.026 29.668 29.700 -0.009 0.000 0.750 258 E HN 0.290 nan 8.360 nan 0.000 0.458 259 R N -0.059 120.435 120.500 -0.010 0.000 2.070 259 R HA -0.129 4.211 4.340 -0.000 0.000 0.233 259 R C 2.150 178.450 176.300 -0.001 0.000 1.137 259 R CA 0.989 57.081 56.100 -0.013 0.000 0.945 259 R CB -0.548 29.742 30.300 -0.017 0.000 0.845 259 R HN 0.125 nan 8.270 nan 0.000 0.430 260 L N 1.050 122.281 121.223 0.013 0.000 1.997 260 L HA -0.231 4.109 4.340 -0.000 0.000 0.216 260 L C 2.377 179.244 176.870 -0.006 0.000 1.074 260 L CA 1.715 56.561 54.840 0.010 0.000 0.763 260 L CB -0.769 41.292 42.059 0.004 0.000 0.890 260 L HN 0.193 nan 8.230 nan 0.000 0.434 261 L N -1.820 119.396 121.223 -0.012 0.000 2.012 261 L HA -0.293 4.047 4.340 -0.000 0.000 0.210 261 L C 2.584 179.443 176.870 -0.019 0.000 1.073 261 L CA 1.689 56.519 54.840 -0.016 0.000 0.748 261 L CB -0.472 41.576 42.059 -0.018 0.000 0.891 261 L HN 0.396 nan 8.230 nan 0.000 0.431 262 M N -0.051 119.536 119.600 -0.021 0.000 2.086 262 M HA -0.240 4.240 4.480 -0.000 0.000 0.261 262 M C 2.213 178.504 176.300 -0.015 0.000 1.067 262 M CA 1.946 57.231 55.300 -0.024 0.000 1.116 262 M CB -0.098 32.488 32.600 -0.024 0.000 1.348 262 M HN 0.157 nan 8.290 nan 0.000 0.407 263 I N -0.616 119.951 120.570 -0.005 0.000 2.756 263 I HA -0.235 3.935 4.170 -0.000 0.000 0.262 263 I C 2.515 178.635 176.117 0.005 0.000 1.225 263 I CA 0.815 62.118 61.300 0.004 0.000 1.472 263 I CB -0.443 37.565 38.000 0.013 0.000 1.094 263 I HN 0.400 nan 8.210 nan 0.000 0.454 264 R N 0.603 121.102 120.500 -0.001 0.000 2.189 264 R HA -0.030 4.310 4.340 -0.000 0.000 0.203 264 R C 1.633 177.929 176.300 -0.007 0.000 1.012 264 R CA 0.689 56.788 56.100 -0.001 0.000 1.015 264 R CB 0.361 30.658 30.300 -0.005 0.000 0.938 264 R HN 0.203 nan 8.270 nan 0.000 0.472 265 E N -0.640 119.550 120.200 -0.016 0.000 2.415 265 E HA 0.099 4.449 4.350 -0.000 0.000 0.197 265 E C 0.771 177.354 176.600 -0.030 0.000 1.007 265 E CA 0.738 57.122 56.400 -0.028 0.000 0.890 265 E CB 0.775 30.450 29.700 -0.041 0.000 0.891 265 E HN 0.493 nan 8.360 nan 0.000 0.496 266 G N 2.984 111.771 108.800 -0.021 0.000 2.221 266 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.265 266 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.265 266 G C 0.565 175.446 174.900 -0.031 0.000 1.041 266 G CA 0.801 45.891 45.100 -0.018 0.000 0.807 266 G HN 0.367 nan 8.290 nan 0.000 0.502 267 T N -3.113 111.415 114.554 -0.044 0.000 2.754 267 T HA 0.545 4.895 4.350 -0.000 0.000 0.286 267 T C 1.315 175.977 174.700 -0.064 0.000 0.997 267 T CA 0.369 62.429 62.100 -0.067 0.000 0.982 267 T CB 1.352 70.171 68.868 -0.081 0.000 1.027 267 T HN 0.048 nan 8.240 nan 0.000 0.529 268 Q N 0.137 119.867 119.800 -0.118 0.000 2.061 268 Q HA 0.080 4.420 4.340 -0.000 0.000 0.195 268 Q C 0.478 176.482 176.000 0.006 0.000 0.967 268 Q CA 1.447 57.173 55.803 -0.128 0.000 0.829 268 Q CB -0.235 28.300 28.738 -0.338 0.000 0.900 268 Q HN 0.819 nan 8.270 nan 0.000 0.450 269 H N -0.818 118.208 119.070 -0.073 0.000 2.499 269 H HA 0.248 4.804 4.556 -0.000 0.000 0.340 269 H C 0.703 175.951 175.328 -0.134 0.000 1.148 269 H CA -0.650 55.341 56.048 -0.094 0.000 1.215 269 H CB 2.555 32.252 29.762 -0.109 0.000 1.529 269 H HN -0.122 nan 8.280 nan 0.000 0.510 270 V N 2.761 122.685 119.914 0.016 0.000 2.951 270 V HA -0.179 3.941 4.120 -0.000 0.000 0.255 270 V C 1.920 177.955 176.094 -0.098 0.000 1.088 270 V CA 1.642 63.914 62.300 -0.046 0.000 1.109 270 V CB -0.338 31.459 31.823 -0.044 0.000 0.724 270 V HN 0.816 nan 8.190 nan 0.000 0.471 271 Q N -0.394 119.330 119.800 -0.125 0.000 2.291 271 Q HA -0.156 4.184 4.340 -0.000 0.000 0.205 271 Q C 2.231 177.976 176.000 -0.424 0.000 0.970 271 Q CA 1.696 57.387 55.803 -0.187 0.000 0.876 271 Q CB -0.661 28.002 28.738 -0.126 0.000 0.935 271 Q HN 0.566 nan 8.270 nan 0.000 0.455 272 S N 0.574 115.917 115.700 -0.596 0.000 2.392 272 S HA -0.146 4.324 4.470 -0.000 0.000 0.232 272 S C 1.575 175.955 174.600 -0.367 0.000 1.041 272 S CA 1.529 59.224 58.200 -0.841 0.000 1.026 272 S CB -0.095 62.846 63.200 -0.431 0.000 0.845 272 S HN 0.549 nan 8.310 nan 0.000 0.465 273 M N 0.288 119.771 119.600 -0.196 0.000 2.502 273 M HA 0.419 4.899 4.480 -0.000 0.000 0.351 273 M C 0.220 176.489 176.300 -0.053 0.000 1.118 273 M CA -0.205 55.047 55.300 -0.080 0.000 0.952 273 M CB 1.075 33.647 32.600 -0.047 0.000 1.424 273 M HN 0.346 nan 8.290 nan 0.000 0.529 274 A N 0.834 123.612 122.820 -0.070 0.000 2.274 274 A HA 0.623 4.943 4.320 -0.000 0.000 0.297 274 A C 0.004 177.581 177.584 -0.011 0.000 1.191 274 A CA -0.547 51.468 52.037 -0.036 0.000 0.889 274 A CB 0.527 19.504 19.000 -0.038 0.000 1.294 274 A HN 0.426 nan 8.150 nan 0.000 0.506 275 R N 0.160 120.656 120.500 -0.007 0.000 2.484 275 R HA 0.360 4.700 4.340 -0.000 0.000 0.293 275 R C -0.089 176.232 176.300 0.036 0.000 1.023 275 R CA 0.691 56.796 56.100 0.008 0.000 1.037 275 R CB 0.266 30.561 30.300 -0.008 0.000 0.951 275 R HN 0.680 nan 8.270 nan 0.000 0.418 276 S N 2.068 117.804 115.700 0.059 0.000 2.611 276 S HA 0.372 4.841 4.470 -0.000 0.000 0.268 276 S C -0.208 174.447 174.600 0.091 0.000 1.156 276 S CA -0.834 57.425 58.200 0.098 0.000 0.817 276 S CB 1.089 64.393 63.200 0.172 0.000 1.122 276 S HN 0.532 nan 8.310 nan 0.000 0.466 277 L N 1.315 122.594 121.223 0.093 0.000 2.717 277 L HA 0.290 4.630 4.340 -0.000 0.000 0.239 277 L C 1.896 178.794 176.870 0.046 0.000 1.086 277 L CA 0.116 54.991 54.840 0.058 0.000 0.897 277 L CB 0.030 42.113 42.059 0.039 0.000 1.214 277 L HN 0.558 nan 8.230 nan 0.000 0.508 278 S N -0.788 114.958 115.700 0.077 0.000 2.414 278 S HA 0.068 4.538 4.470 -0.000 0.000 0.227 278 S C -0.019 174.473 174.600 -0.181 0.000 1.022 278 S CA 0.869 59.043 58.200 -0.044 0.000 0.958 278 S CB 0.046 63.245 63.200 -0.002 0.000 0.797 278 S HN 0.175 nan 8.310 nan 0.000 0.493 279 Y N -0.685 119.629 120.300 0.023 0.000 2.633 279 Y HA 0.727 5.277 4.550 -0.000 0.000 0.339 279 Y C -0.665 175.247 175.900 0.021 0.000 1.045 279 Y CA -1.437 56.677 58.100 0.024 0.000 1.098 279 Y CB 1.179 39.657 38.460 0.031 0.000 1.296 279 Y HN -0.102 nan 8.280 nan 0.000 0.494 280 L N 2.184 123.535 121.223 0.214 0.000 2.528 280 L HA 0.409 4.749 4.340 -0.000 0.000 0.267 280 L C -0.906 176.040 176.870 0.126 0.000 0.961 280 L CA -0.495 54.418 54.840 0.122 0.000 0.866 280 L CB 1.295 43.394 42.059 0.068 0.000 1.248 280 L HN 0.735 nan 8.230 nan 0.000 0.404 281 D N 4.340 124.800 120.400 0.101 0.000 2.697 281 D HA -0.122 4.518 4.640 -0.000 0.000 0.238 281 D C 1.238 177.648 176.300 0.182 0.000 1.152 281 D CA 2.234 56.301 54.000 0.113 0.000 0.666 281 D CB -0.841 39.997 40.800 0.063 0.000 1.037 281 D HN 1.451 nan 8.370 nan 0.000 0.423 282 G N -1.795 107.080 108.800 0.125 0.000 2.184 282 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.264 282 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.264 282 G C 0.395 175.408 174.900 0.189 0.000 0.975 282 G CA 0.335 45.487 45.100 0.088 0.000 0.642 282 G HN 0.986 nan 8.290 nan 0.000 0.536 283 V N 1.247 121.310 119.914 0.250 0.000 2.350 283 V HA 0.585 4.705 4.120 -0.000 0.000 0.276 283 V C 0.862 177.057 176.094 0.168 0.000 1.028 283 V CA -0.955 61.466 62.300 0.202 0.000 0.860 283 V CB 1.427 33.340 31.823 0.150 0.000 0.990 283 V HN 0.477 nan 8.190 nan 0.000 0.453 284 R N 3.689 124.210 120.500 0.036 0.000 2.522 284 R HA 0.158 4.498 4.340 -0.000 0.000 0.284 284 R C 0.669 176.853 176.300 -0.193 0.000 1.032 284 R CA 0.377 56.255 56.100 -0.371 0.000 1.049 284 R CB 0.130 30.210 30.300 -0.366 0.000 0.956 284 R HN 0.731 nan 8.270 nan 0.000 0.422 285 L N 3.057 124.155 121.223 -0.208 0.000 2.492 285 L HA 0.015 4.355 4.340 -0.000 0.000 0.223 285 L C 0.659 177.472 176.870 -0.095 0.000 1.132 285 L CA 0.328 55.104 54.840 -0.108 0.000 0.850 285 L CB -0.404 41.610 42.059 -0.075 0.000 0.966 285 L HN 0.675 nan 8.230 nan 0.000 0.454 286 N N 1.904 120.534 118.700 -0.117 0.000 3.324 286 N HA 0.144 4.884 4.740 -0.000 0.000 0.302 286 N C -0.302 175.162 175.510 -0.078 0.000 1.360 286 N CA -0.220 52.781 53.050 -0.083 0.000 1.190 286 N CB -0.293 38.147 38.487 -0.077 0.000 1.462 286 N HN 0.354 nan 8.380 nan 0.000 0.532 287 I N -3.261 117.263 120.570 -0.077 0.000 2.863 287 I HA 0.486 4.656 4.170 -0.000 0.000 0.311 287 I C 0.301 176.369 176.117 -0.081 0.000 1.026 287 I CA -0.980 60.269 61.300 -0.085 0.000 1.077 287 I CB 0.972 38.915 38.000 -0.095 0.000 1.262 287 I HN 0.116 nan 8.210 nan 0.000 0.461 288 N N 0.000 118.636 118.700 -0.107 0.000 1.763 288 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 288 N CA 0.000 52.985 53.050 -0.108 0.000 0.885 288 N CB 0.000 38.408 38.487 -0.131 0.000 1.341 288 N HN 0.000 nan 8.380 nan 0.000 0.667