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 3n4e_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLKIAKVEAL SVAXGXXXXX XPTSAFVRIT AEDGTVGWGE ASPXLGGIAS DATA SEQUENCE LGVVARDIAP FLEGQEVLDH AVLLDRXXHR LVKLGPEGIA TAALAACDIA DATA SEQUENCE LWDLKGKLLG QPIYKLLGGA WRTRLPCYSS IGGNAARSVD EVVREVARRV DATA SEQUENCE EAEQPAAVKI RWDGDRTRCD VDIPGDIAKA RAVRELLGPD AVIGFDANNG DATA SEQUENCE YSVGGAIRVG RALEDLGYSW FEEPVQHYHV GAXGEVAQRL DITVSAGEQT DATA SEQUENCE YTLQALKDLI LSGVRXVQPD IVKXGGITGX XQCAALAHAH GVEFVPHQTQ DATA SEQUENCE PGVGHFANIH VLSTLXHXTK PVELADRWDR GRPVFRNPAE PVDGHFALGD DATA SEQUENCE APGLGIVVDE DELASRATEI TVGR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.576 174.600 -0.040 0.000 1.055 2 S CA 0.000 58.179 58.200 -0.035 0.000 1.107 2 S CB 0.000 63.178 63.200 -0.037 0.000 0.593 3 L N 2.570 123.768 121.223 -0.042 0.000 2.499 3 L HA 0.435 4.775 4.340 -0.000 0.000 0.273 3 L C -0.239 176.600 176.870 -0.052 0.000 1.195 3 L CA 0.924 55.737 54.840 -0.045 0.000 0.882 3 L CB -0.082 41.950 42.059 -0.045 0.000 1.133 3 L HN 0.531 nan 8.230 nan 0.000 0.483 4 K N 5.267 125.636 120.400 -0.053 0.000 2.156 4 K HA 0.482 4.802 4.320 -0.000 0.000 0.254 4 K C -0.669 175.893 176.600 -0.063 0.000 0.950 4 K CA -0.796 55.455 56.287 -0.061 0.000 0.849 4 K CB 1.507 33.972 32.500 -0.060 0.000 1.100 4 K HN 0.511 nan 8.250 nan 0.000 0.434 5 I N 2.498 123.025 120.570 -0.072 0.000 2.517 5 I HA -0.053 4.117 4.170 -0.000 0.000 0.285 5 I C 1.049 177.126 176.117 -0.067 0.000 1.106 5 I CA 0.232 61.490 61.300 -0.071 0.000 1.402 5 I CB 1.157 39.112 38.000 -0.075 0.000 1.399 5 I HN 0.820 nan 8.210 nan 0.000 0.535 6 A N 6.490 129.273 122.820 -0.061 0.000 1.956 6 A HA 0.140 4.460 4.320 -0.000 0.000 0.212 6 A C 0.872 178.426 177.584 -0.051 0.000 1.188 6 A CA 0.732 52.736 52.037 -0.054 0.000 0.675 6 A CB 0.267 19.238 19.000 -0.050 0.000 0.845 6 A HN 0.709 nan 8.150 nan 0.000 0.455 7 K N -0.614 119.752 120.400 -0.056 0.000 2.570 7 K HA 0.490 4.810 4.320 -0.000 0.000 0.256 7 K C -2.194 174.372 176.600 -0.057 0.000 0.939 7 K CA -0.430 55.827 56.287 -0.050 0.000 0.833 7 K CB 2.044 34.514 32.500 -0.049 0.000 1.318 7 K HN -0.037 nan 8.250 nan 0.000 0.433 8 V N 3.235 123.126 119.914 -0.037 0.000 2.448 8 V HA 0.434 4.553 4.120 -0.000 0.000 0.295 8 V C -0.780 175.303 176.094 -0.018 0.000 1.025 8 V CA -0.722 61.559 62.300 -0.031 0.000 0.859 8 V CB 1.507 33.328 31.823 -0.003 0.000 0.988 8 V HN 0.772 nan 8.190 nan 0.000 0.431 9 E N 2.836 123.019 120.200 -0.028 0.000 2.222 9 E HA 0.763 5.113 4.350 -0.000 0.000 0.267 9 E C -0.603 176.019 176.600 0.036 0.000 0.884 9 E CA -0.773 55.627 56.400 -0.000 0.000 0.764 9 E CB 2.421 32.114 29.700 -0.013 0.000 1.169 9 E HN 0.798 nan 8.360 nan 0.000 0.413 10 A N 4.000 126.853 122.820 0.055 0.000 2.260 10 A HA 0.577 4.897 4.320 -0.000 0.000 0.314 10 A C -0.747 176.897 177.584 0.100 0.000 1.257 10 A CA -0.565 51.521 52.037 0.081 0.000 0.871 10 A CB 0.168 19.204 19.000 0.060 0.000 1.166 10 A HN 0.565 nan 8.150 nan 0.000 0.522 11 L N 2.391 123.708 121.223 0.156 0.000 2.349 11 L HA 0.459 4.799 4.340 -0.000 0.000 0.278 11 L C 0.338 177.309 176.870 0.167 0.000 0.996 11 L CA -0.500 54.450 54.840 0.183 0.000 0.825 11 L CB 2.050 44.275 42.059 0.276 0.000 1.243 11 L HN 0.638 nan 8.230 nan 0.000 0.412 12 S N 3.057 118.821 115.700 0.107 0.000 2.452 12 S HA 0.625 5.095 4.470 -0.000 0.000 0.284 12 S C -0.541 174.115 174.600 0.093 0.000 1.171 12 S CA -0.427 57.815 58.200 0.070 0.000 1.064 12 S CB 0.641 63.864 63.200 0.039 0.000 0.967 12 S HN 0.336 nan 8.310 nan 0.000 0.484 13 V N 4.916 124.893 119.914 0.105 0.000 2.483 13 V HA 0.689 4.809 4.120 -0.000 0.000 0.297 13 V C 0.638 176.781 176.094 0.081 0.000 1.027 13 V CA -0.791 61.588 62.300 0.132 0.000 0.855 13 V CB 1.142 33.136 31.823 0.285 0.000 0.995 13 V HN 1.069 nan 8.190 nan 0.000 0.424 24 T N -1.328 113.226 114.554 0.001 0.000 2.856 24 T HA 0.809 5.159 4.350 -0.000 0.000 0.283 24 T C -0.157 174.521 174.700 -0.036 0.000 1.008 24 T CA -0.509 61.589 62.100 -0.003 0.000 0.997 24 T CB 1.745 70.612 68.868 -0.002 0.000 0.992 24 T HN 0.273 nan 8.240 nan 0.000 0.454 25 S N 0.813 116.472 115.700 -0.068 0.000 2.681 25 S HA 0.825 5.295 4.470 -0.000 0.000 0.299 25 S C -0.441 173.941 174.600 -0.363 0.000 1.113 25 S CA -0.871 57.175 58.200 -0.255 0.000 1.013 25 S CB 1.322 64.316 63.200 -0.343 0.000 1.076 25 S HN 1.197 nan 8.310 nan 0.000 0.534 26 A N 1.935 124.431 122.820 -0.541 0.000 2.363 26 A HA 0.753 5.073 4.320 -0.000 0.000 0.296 26 A C -1.331 176.044 177.584 -0.347 0.000 1.237 26 A CA -0.442 51.413 52.037 -0.305 0.000 0.773 26 A CB -0.033 18.887 19.000 -0.132 0.000 1.153 26 A HN 0.529 nan 8.150 nan 0.000 0.473 27 F N 1.231 121.282 119.950 0.168 0.000 2.522 27 F HA 0.619 5.145 4.527 -0.001 0.000 0.324 27 F C 0.106 176.037 175.800 0.217 0.000 1.077 27 F CA -0.966 57.183 58.000 0.249 0.000 0.944 27 F CB 2.365 41.584 39.000 0.365 0.000 1.175 27 F HN 0.244 nan 8.300 nan 0.000 0.468 28 V N 2.826 122.991 119.914 0.419 0.000 2.417 28 V HA 0.482 4.602 4.120 -0.000 0.000 0.291 28 V C -0.367 175.784 176.094 0.094 0.000 1.024 28 V CA -0.896 61.533 62.300 0.214 0.000 0.861 28 V CB 1.660 33.570 31.823 0.145 0.000 0.985 28 V HN 0.677 nan 8.190 nan 0.000 0.436 29 R N 5.548 125.978 120.500 -0.117 0.000 2.295 29 R HA 0.636 4.976 4.340 -0.000 0.000 0.324 29 R C -1.186 174.926 176.300 -0.314 0.000 0.968 29 R CA -0.471 55.316 56.100 -0.523 0.000 0.837 29 R CB 0.836 30.672 30.300 -0.772 0.000 1.133 29 R HN 0.702 nan 8.270 nan 0.000 0.450 30 I N 4.126 124.510 120.570 -0.310 0.000 2.362 30 I HA 0.244 4.414 4.170 -0.000 0.000 0.289 30 I C -0.284 175.707 176.117 -0.210 0.000 0.994 30 I CA -0.743 60.444 61.300 -0.188 0.000 1.158 30 I CB 2.162 40.096 38.000 -0.109 0.000 1.315 30 I HN 0.568 nan 8.210 nan 0.000 0.451 31 T N 5.388 119.846 114.554 -0.160 0.000 2.767 31 T HA 0.589 4.939 4.350 -0.000 0.000 0.284 31 T C 0.290 174.934 174.700 -0.093 0.000 0.973 31 T CA -0.482 61.540 62.100 -0.131 0.000 0.996 31 T CB 1.632 70.433 68.868 -0.111 0.000 0.927 31 T HN 0.686 nan 8.240 nan 0.000 0.456 32 A N 2.181 124.953 122.820 -0.081 0.000 2.257 32 A HA 0.422 4.742 4.320 -0.000 0.000 0.289 32 A C 1.390 178.941 177.584 -0.054 0.000 1.095 32 A CA -0.641 51.357 52.037 -0.065 0.000 0.836 32 A CB 0.218 19.182 19.000 -0.060 0.000 1.111 32 A HN 0.986 nan 8.150 nan 0.000 0.497 33 E N -0.263 119.908 120.200 -0.048 0.000 2.409 33 E HA -0.184 4.166 4.350 -0.000 0.000 0.198 33 E C 0.054 176.633 176.600 -0.034 0.000 1.024 33 E CA 1.287 57.662 56.400 -0.041 0.000 0.861 33 E CB -0.198 29.479 29.700 -0.040 0.000 0.788 33 E HN 0.655 nan 8.360 nan 0.000 0.521 34 D N -0.261 120.118 120.400 -0.034 0.000 2.342 34 D HA 0.115 4.755 4.640 -0.000 0.000 0.221 34 D C 1.282 177.566 176.300 -0.026 0.000 1.101 34 D CA 0.282 54.265 54.000 -0.027 0.000 0.837 34 D CB 0.359 41.144 40.800 -0.025 0.000 0.938 34 D HN 0.290 nan 8.370 nan 0.000 0.508 35 G N 0.514 109.295 108.800 -0.033 0.000 2.179 35 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.260 35 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.260 35 G C 0.539 175.418 174.900 -0.035 0.000 0.977 35 G CA 0.559 45.639 45.100 -0.032 0.000 0.641 35 G HN 0.761 nan 8.290 nan 0.000 0.533 36 T N -1.613 112.919 114.554 -0.037 0.000 2.898 36 T HA 0.597 4.947 4.350 -0.000 0.000 0.301 36 T C 0.047 174.706 174.700 -0.068 0.000 1.049 36 T CA -0.101 61.977 62.100 -0.036 0.000 1.095 36 T CB 2.683 71.534 68.868 -0.028 0.000 0.976 36 T HN 0.848 nan 8.240 nan 0.000 0.539 37 V N 1.517 121.386 119.914 -0.075 0.000 2.588 37 V HA 0.743 4.863 4.120 -0.000 0.000 0.304 37 V C 0.584 176.566 176.094 -0.187 0.000 1.042 37 V CA -0.661 61.535 62.300 -0.172 0.000 0.877 37 V CB 1.906 33.621 31.823 -0.180 0.000 0.996 37 V HN 1.297 nan 8.190 nan 0.000 0.425 38 G N 2.891 111.523 108.800 -0.280 0.000 2.452 38 G HA2 0.619 4.579 3.960 -0.000 0.000 0.324 38 G HA3 0.619 4.579 3.960 -0.000 0.000 0.324 38 G C -1.824 172.877 174.900 -0.331 0.000 1.214 38 G CA -0.511 44.480 45.100 -0.182 0.000 0.947 38 G HN 0.600 nan 8.290 nan 0.000 0.478 39 W N 0.912 122.234 121.300 0.037 0.000 2.475 39 W HA 0.625 5.282 4.660 -0.005 0.000 0.317 39 W C 0.431 177.013 176.519 0.105 0.000 1.046 39 W CA -0.413 56.968 57.345 0.060 0.000 1.215 39 W CB 2.713 32.184 29.460 0.019 0.000 1.335 39 W HN 0.800 nan 8.180 nan 0.000 0.471 40 G N 1.439 110.474 108.800 0.393 0.000 2.630 40 G HA2 0.659 4.619 3.960 -0.000 0.000 0.296 40 G HA3 0.659 4.619 3.960 -0.000 0.000 0.296 40 G C -1.882 173.290 174.900 0.453 0.000 1.285 40 G CA -0.697 44.608 45.100 0.342 0.000 0.958 40 G HN 0.380 nan 8.290 nan 0.000 0.479 41 E N -0.637 119.767 120.200 0.340 0.000 2.292 41 E HA 0.618 4.968 4.350 -0.000 0.000 0.272 41 E C -0.670 176.011 176.600 0.134 0.000 0.881 41 E CA -0.902 55.663 56.400 0.275 0.000 0.754 41 E CB 2.062 31.951 29.700 0.315 0.000 1.201 41 E HN 0.738 nan 8.360 nan 0.000 0.425 42 A N 2.791 125.643 122.820 0.053 0.000 2.325 42 A HA 0.469 4.789 4.320 -0.000 0.000 0.333 42 A C -0.161 177.424 177.584 0.002 0.000 1.155 42 A CA -0.538 51.522 52.037 0.039 0.000 0.814 42 A CB 1.635 20.653 19.000 0.029 0.000 1.206 42 A HN 0.521 nan 8.150 nan 0.000 0.482 43 S N 2.967 118.688 115.700 0.035 0.000 2.596 43 S HA 0.260 4.730 4.470 -0.000 0.000 0.298 43 S C -1.592 173.009 174.600 0.001 0.000 1.255 43 S CA -0.766 57.456 58.200 0.038 0.000 1.083 43 S CB -0.160 63.087 63.200 0.080 0.000 0.837 43 S HN 0.601 nan 8.310 nan 0.000 0.499 47 G N -0.612 108.182 108.800 -0.011 0.000 2.217 47 G HA2 0.001 3.961 3.960 -0.000 0.000 0.246 47 G HA3 0.001 3.961 3.960 -0.000 0.000 0.246 47 G C 1.207 176.089 174.900 -0.029 0.000 0.990 47 G CA 0.527 45.616 45.100 -0.018 0.000 0.627 47 G HN 1.573 nan 8.290 nan 0.000 0.522 48 G N -0.322 108.463 108.800 -0.025 0.000 2.155 48 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.257 48 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.257 48 G C 1.164 176.054 174.900 -0.017 0.000 0.983 48 G CA 0.879 45.963 45.100 -0.027 0.000 0.676 48 G HN 1.024 nan 8.290 nan 0.000 0.528 49 I N 0.665 121.228 120.570 -0.012 0.000 2.202 49 I HA -0.128 4.042 4.170 -0.000 0.000 0.242 49 I C 3.185 179.300 176.117 -0.003 0.000 1.091 49 I CA 2.022 63.320 61.300 -0.004 0.000 1.368 49 I CB -1.702 36.296 38.000 -0.002 0.000 1.058 49 I HN 0.385 nan 8.210 nan 0.000 0.410 50 A N 0.728 123.543 122.820 -0.010 0.000 1.892 50 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 50 A C 2.613 180.190 177.584 -0.011 0.000 1.188 50 A CA 2.425 54.455 52.037 -0.013 0.000 0.631 50 A CB -0.906 18.081 19.000 -0.021 0.000 0.822 50 A HN 0.436 nan 8.150 nan 0.000 0.447 51 S N -0.171 115.521 115.700 -0.014 0.000 2.368 51 S HA -0.107 4.363 4.470 -0.000 0.000 0.225 51 S C 1.819 176.424 174.600 0.009 0.000 1.030 51 S CA 1.521 59.717 58.200 -0.007 0.000 0.999 51 S CB -0.485 62.711 63.200 -0.007 0.000 0.844 51 S HN 0.506 nan 8.310 nan 0.000 0.459 52 L N 0.984 122.214 121.223 0.013 0.000 2.046 52 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 52 L C 2.809 179.693 176.870 0.023 0.000 1.077 52 L CA 1.156 56.012 54.840 0.026 0.000 0.747 52 L CB -1.266 40.810 42.059 0.029 0.000 0.896 52 L HN 0.412 nan 8.230 nan 0.000 0.432 53 G N -0.070 108.739 108.800 0.014 0.000 2.476 53 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.218 53 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.218 53 G C 1.589 176.496 174.900 0.013 0.000 1.164 53 G CA 1.140 46.247 45.100 0.012 0.000 0.768 53 G HN 0.203 nan 8.290 nan 0.000 0.560 54 V N 0.353 120.272 119.914 0.009 0.000 2.358 54 V HA -0.163 3.957 4.120 -0.000 0.000 0.246 54 V C 3.033 179.139 176.094 0.020 0.000 1.047 54 V CA 1.413 63.718 62.300 0.008 0.000 1.035 54 V CB -0.347 31.474 31.823 -0.003 0.000 0.658 54 V HN 0.256 nan 8.190 nan 0.000 0.452 55 V N 0.450 120.381 119.914 0.029 0.000 2.252 55 V HA -0.330 3.790 4.120 -0.000 0.000 0.249 55 V C 2.718 178.837 176.094 0.042 0.000 1.056 55 V CA 2.400 64.725 62.300 0.043 0.000 1.022 55 V CB -1.205 30.648 31.823 0.050 0.000 0.641 55 V HN 0.575 nan 8.190 nan 0.000 0.445 56 A N -0.425 122.416 122.820 0.035 0.000 1.877 56 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 56 A C 2.381 179.984 177.584 0.030 0.000 1.186 56 A CA 1.932 53.988 52.037 0.031 0.000 0.620 56 A CB -0.480 18.536 19.000 0.027 0.000 0.822 56 A HN 0.509 nan 8.150 nan 0.000 0.443 57 R N -0.931 119.585 120.500 0.026 0.000 2.093 57 R HA -0.034 4.306 4.340 -0.000 0.000 0.224 57 R C 1.064 177.382 176.300 0.030 0.000 1.101 57 R CA 1.469 57.583 56.100 0.023 0.000 0.979 57 R CB -0.080 30.229 30.300 0.015 0.000 0.877 57 R HN 0.538 nan 8.270 nan 0.000 0.441 58 D N -0.673 119.745 120.400 0.031 0.000 2.597 58 D HA 0.084 4.724 4.640 -0.000 0.000 0.261 58 D C 1.868 178.201 176.300 0.056 0.000 1.023 58 D CA 0.580 54.597 54.000 0.028 0.000 0.927 58 D CB 0.368 41.170 40.800 0.004 0.000 1.168 58 D HN 0.116 nan 8.370 nan 0.000 0.491 59 I N 1.418 122.029 120.570 0.068 0.000 2.628 59 I HA 0.011 4.181 4.170 -0.000 0.000 0.255 59 I C 2.499 178.709 176.117 0.155 0.000 1.119 59 I CA 0.429 61.799 61.300 0.116 0.000 1.448 59 I CB -0.055 38.000 38.000 0.091 0.000 1.133 59 I HN -0.139 nan 8.210 nan 0.000 0.438 60 A N 2.010 124.888 122.820 0.097 0.000 1.858 60 A HA -0.102 4.217 4.320 -0.000 0.000 0.216 60 A C -0.071 177.556 177.584 0.071 0.000 1.190 60 A CA 1.785 53.864 52.037 0.070 0.000 0.617 60 A CB -1.989 17.036 19.000 0.042 0.000 0.827 60 A HN 0.245 nan 8.150 nan 0.000 0.443 61 P HA -0.123 nan 4.420 nan 0.000 0.220 61 P C 1.295 178.656 177.300 0.102 0.000 1.148 61 P CA 0.900 64.044 63.100 0.073 0.000 0.803 61 P CB -0.102 31.643 31.700 0.074 0.000 0.782 62 F N -0.344 119.609 119.950 0.004 0.000 2.270 62 F HA 0.023 4.549 4.527 -0.001 0.000 0.295 62 F C 1.854 177.656 175.800 0.002 0.000 1.087 62 F CA 1.084 59.087 58.000 0.005 0.000 1.365 62 F CB -0.588 38.418 39.000 0.010 0.000 1.056 62 F HN -0.279 nan 8.300 nan 0.000 0.506 63 L N 0.096 121.283 121.223 -0.059 0.000 2.131 63 L HA -0.032 4.308 4.340 -0.000 0.000 0.206 63 L C 0.590 177.357 176.870 -0.171 0.000 1.087 63 L CA 0.529 55.275 54.840 -0.155 0.000 0.767 63 L CB -0.627 41.448 42.059 0.027 0.000 0.917 63 L HN -0.006 nan 8.230 nan 0.000 0.441 64 E N 0.216 120.355 120.200 -0.102 0.000 2.417 64 E HA 0.125 4.475 4.350 -0.000 0.000 0.261 64 E C 0.924 177.455 176.600 -0.115 0.000 1.000 64 E CA 0.623 56.971 56.400 -0.087 0.000 0.919 64 E CB 0.354 30.025 29.700 -0.049 0.000 0.955 64 E HN 0.384 nan 8.360 nan 0.000 0.455 65 G N 2.581 111.319 108.800 -0.103 0.000 2.195 65 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.246 65 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.246 65 G C 0.307 175.131 174.900 -0.126 0.000 0.984 65 G CA -0.260 44.779 45.100 -0.102 0.000 0.633 65 G HN 0.422 nan 8.290 nan 0.000 0.525 66 Q N 0.334 120.037 119.800 -0.162 0.000 2.185 66 Q HA 0.482 4.822 4.340 -0.000 0.000 0.225 66 Q C 0.065 175.994 176.000 -0.118 0.000 0.983 66 Q CA -0.439 55.260 55.803 -0.173 0.000 0.950 66 Q CB 0.645 29.218 28.738 -0.275 0.000 1.176 66 Q HN 0.454 nan 8.270 nan 0.000 0.510 67 E N 1.009 121.148 120.200 -0.102 0.000 2.229 67 E HA 0.070 4.420 4.350 -0.000 0.000 0.283 67 E C 1.079 177.639 176.600 -0.067 0.000 1.030 67 E CA -0.133 56.221 56.400 -0.077 0.000 0.836 67 E CB 1.387 31.045 29.700 -0.070 0.000 1.068 67 E HN 0.293 nan 8.360 nan 0.000 0.401 68 V N 3.808 123.685 119.914 -0.062 0.000 2.324 68 V HA -0.290 3.829 4.120 -0.000 0.000 0.250 68 V C 2.115 178.184 176.094 -0.041 0.000 1.060 68 V CA 1.617 63.883 62.300 -0.057 0.000 1.042 68 V CB -0.442 31.340 31.823 -0.069 0.000 0.650 68 V HN 0.627 nan 8.190 nan 0.000 0.450 69 L N -0.254 120.938 121.223 -0.051 0.000 2.551 69 L HA -0.043 4.297 4.340 -0.000 0.000 0.228 69 L C 1.266 178.081 176.870 -0.091 0.000 1.153 69 L CA 0.639 55.452 54.840 -0.046 0.000 0.851 69 L CB -0.437 41.583 42.059 -0.066 0.000 0.959 69 L HN 0.322 nan 8.230 nan 0.000 0.451 70 D N -1.057 119.290 120.400 -0.089 0.000 2.352 70 D HA -0.040 4.599 4.640 -0.000 0.000 0.236 70 D C 1.599 177.815 176.300 -0.140 0.000 1.148 70 D CA 0.182 54.107 54.000 -0.125 0.000 0.844 70 D CB -0.017 40.738 40.800 -0.076 0.000 0.933 70 D HN 0.512 nan 8.370 nan 0.000 0.507 71 H N -0.040 118.967 119.070 -0.105 0.000 2.321 71 H HA -0.153 4.404 4.556 0.000 0.000 0.295 71 H C 1.899 177.231 175.328 0.006 0.000 1.102 71 H CA 1.952 57.955 56.048 -0.076 0.000 1.266 71 H CB -0.368 29.277 29.762 -0.195 0.000 1.363 71 H HN 0.064 nan 8.280 nan 0.000 0.492 72 A N 1.119 123.677 122.820 -0.436 0.000 1.898 72 A HA -0.063 4.257 4.320 -0.000 0.000 0.216 72 A C 2.700 180.272 177.584 -0.020 0.000 1.181 72 A CA 1.617 53.579 52.037 -0.124 0.000 0.620 72 A CB -0.886 17.998 19.000 -0.193 0.000 0.819 72 A HN 0.333 nan 8.150 nan 0.000 0.442 73 V N 0.255 120.134 119.914 -0.059 0.000 2.295 73 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 73 V C 2.593 178.741 176.094 0.089 0.000 1.049 73 V CA 1.944 64.251 62.300 0.011 0.000 1.024 73 V CB -0.794 31.022 31.823 -0.011 0.000 0.648 73 V HN 0.566 nan 8.190 nan 0.000 0.447 74 L N -0.742 120.550 121.223 0.115 0.000 2.012 74 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 74 L C 2.364 179.393 176.870 0.265 0.000 1.073 74 L CA 1.695 56.697 54.840 0.269 0.000 0.748 74 L CB -0.520 41.666 42.059 0.211 0.000 0.891 74 L HN 0.306 nan 8.230 nan 0.000 0.431 75 L N -1.079 120.252 121.223 0.180 0.000 2.209 75 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 75 L C 2.072 179.009 176.870 0.112 0.000 1.094 75 L CA 0.502 55.431 54.840 0.148 0.000 0.790 75 L CB -0.508 41.650 42.059 0.165 0.000 0.932 75 L HN 0.204 nan 8.230 nan 0.000 0.447 76 D N 0.096 120.571 120.400 0.126 0.000 2.117 76 D HA -0.137 4.503 4.640 -0.000 0.000 0.197 76 D C 1.483 177.904 176.300 0.203 0.000 0.987 76 D CA 0.758 54.855 54.000 0.163 0.000 0.829 76 D CB -0.068 40.819 40.800 0.146 0.000 0.961 76 D HN 0.152 nan 8.370 nan 0.000 0.460 81 R N 0.305 120.796 120.500 -0.016 0.000 2.119 81 R HA 0.072 4.412 4.340 -0.000 0.000 0.222 81 R C 0.419 176.682 176.300 -0.063 0.000 1.088 81 R CA 0.968 57.030 56.100 -0.064 0.000 0.984 81 R CB 0.183 30.392 30.300 -0.151 0.000 0.884 81 R HN 0.046 nan 8.270 nan 0.000 0.447 82 L N 0.056 121.234 121.223 -0.075 0.000 2.628 82 L HA 0.042 4.382 4.340 -0.000 0.000 0.229 82 L C 1.737 178.569 176.870 -0.063 0.000 1.137 82 L CA 0.570 55.371 54.840 -0.065 0.000 0.909 82 L CB 0.134 42.153 42.059 -0.066 0.000 1.137 82 L HN -0.076 nan 8.230 nan 0.000 0.470 83 V N 0.079 119.952 119.914 -0.070 0.000 2.392 83 V HA -0.255 3.865 4.120 -0.000 0.000 0.249 83 V C 2.148 178.214 176.094 -0.047 0.000 1.059 83 V CA 1.670 63.924 62.300 -0.076 0.000 1.051 83 V CB -0.172 31.601 31.823 -0.083 0.000 0.658 83 V HN 0.449 nan 8.190 nan 0.000 0.455 84 K N -0.189 120.192 120.400 -0.033 0.000 2.505 84 K HA 0.149 4.469 4.320 -0.000 0.000 0.192 84 K C 1.526 178.110 176.600 -0.028 0.000 1.025 84 K CA 0.381 56.654 56.287 -0.024 0.000 1.086 84 K CB -0.025 32.465 32.500 -0.016 0.000 0.840 84 K HN 0.465 nan 8.250 nan 0.000 0.514 85 L N -0.569 120.633 121.223 -0.036 0.000 2.554 85 L HA 0.027 4.367 4.340 -0.000 0.000 0.226 85 L C 1.414 178.256 176.870 -0.046 0.000 1.137 85 L CA 0.469 55.286 54.840 -0.038 0.000 0.863 85 L CB 0.019 42.053 42.059 -0.041 0.000 0.985 85 L HN 0.373 nan 8.230 nan 0.000 0.451 86 G N -0.031 108.742 108.800 -0.044 0.000 2.313 86 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.098 86 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.098 86 G C -2.061 172.818 174.900 -0.035 0.000 1.736 86 G CA 0.175 45.248 45.100 -0.044 0.000 1.073 86 G HN -0.001 nan 8.290 nan 0.000 0.293 87 P HA 0.397 nan 4.420 nan 0.000 0.269 87 P C -0.371 176.871 177.300 -0.097 0.000 1.478 87 P CA -0.039 63.022 63.100 -0.065 0.000 1.045 87 P CB 0.512 32.174 31.700 -0.063 0.000 1.512 88 E N 0.672 120.810 120.200 -0.103 0.000 2.452 88 E HA 0.339 4.689 4.350 -0.000 0.000 0.261 88 E C 1.549 177.827 176.600 -0.536 0.000 0.987 88 E CA 1.585 57.836 56.400 -0.249 0.000 0.926 88 E CB -0.261 29.396 29.700 -0.072 0.000 0.934 88 E HN 0.252 nan 8.360 nan 0.000 0.452 89 G N 2.573 110.774 108.800 -0.998 0.000 3.127 89 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.280 89 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.280 89 G C 1.111 175.813 174.900 -0.331 0.000 1.491 89 G CA 0.038 44.652 45.100 -0.810 0.000 1.029 89 G HN 0.521 nan 8.290 nan 0.000 0.582 90 I N 1.939 122.379 120.570 -0.217 0.000 2.113 90 I HA -0.157 4.013 4.170 -0.000 0.000 0.242 90 I C 3.357 179.424 176.117 -0.083 0.000 1.064 90 I CA 2.791 64.022 61.300 -0.114 0.000 1.320 90 I CB -0.497 37.453 38.000 -0.083 0.000 1.028 90 I HN 0.645 nan 8.210 nan 0.000 0.406 91 A N 0.282 123.048 122.820 -0.090 0.000 1.872 91 A HA -0.183 4.137 4.320 -0.000 0.000 0.214 91 A C 2.434 179.997 177.584 -0.034 0.000 1.187 91 A CA 2.144 54.148 52.037 -0.055 0.000 0.614 91 A CB -1.228 17.737 19.000 -0.058 0.000 0.826 91 A HN 0.527 nan 8.150 nan 0.000 0.442 92 T N -1.721 112.804 114.554 -0.048 0.000 2.746 92 T HA 0.028 4.378 4.350 -0.000 0.000 0.267 92 T C 1.975 176.700 174.700 0.041 0.000 1.039 92 T CA 1.638 63.745 62.100 0.011 0.000 1.142 92 T CB -0.658 68.240 68.868 0.051 0.000 0.866 92 T HN 0.545 nan 8.240 nan 0.000 0.444 93 A N 2.085 124.914 122.820 0.015 0.000 1.908 93 A HA 0.260 4.580 4.320 -0.000 0.000 0.218 93 A C 2.843 180.456 177.584 0.049 0.000 1.181 93 A CA 2.019 54.081 52.037 0.043 0.000 0.627 93 A CB -1.438 17.573 19.000 0.019 0.000 0.818 93 A HN 0.765 nan 8.150 nan 0.000 0.445 94 A N -0.392 122.446 122.820 0.029 0.000 1.902 94 A HA -0.033 4.287 4.320 -0.000 0.000 0.217 94 A C 2.143 179.765 177.584 0.063 0.000 1.181 94 A CA 1.564 53.626 52.037 0.041 0.000 0.623 94 A CB -0.555 18.459 19.000 0.023 0.000 0.818 94 A HN 0.480 nan 8.150 nan 0.000 0.443 95 L N -1.005 120.255 121.223 0.061 0.000 2.179 95 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 95 L C 3.023 179.961 176.870 0.112 0.000 1.096 95 L CA 0.761 55.651 54.840 0.083 0.000 0.779 95 L CB -0.495 41.605 42.059 0.069 0.000 0.922 95 L HN 0.400 nan 8.230 nan 0.000 0.443 96 A N 0.434 123.320 122.820 0.110 0.000 1.877 96 A HA -0.204 4.115 4.320 -0.000 0.000 0.216 96 A C 2.578 180.246 177.584 0.139 0.000 1.186 96 A CA 1.849 53.963 52.037 0.129 0.000 0.620 96 A CB -0.805 18.268 19.000 0.122 0.000 0.822 96 A HN 0.372 nan 8.150 nan 0.000 0.443 97 A N -0.858 122.040 122.820 0.129 0.000 1.883 97 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 97 A C 2.332 180.006 177.584 0.151 0.000 1.186 97 A CA 1.877 54.003 52.037 0.149 0.000 0.624 97 A CB -1.385 17.696 19.000 0.135 0.000 0.822 97 A HN 0.638 nan 8.150 nan 0.000 0.444 98 C N -0.474 118.904 119.300 0.130 0.000 2.425 98 C HA -0.092 4.368 4.460 -0.000 0.000 0.277 98 C C 2.526 177.599 174.990 0.138 0.000 1.280 98 C CA 0.966 60.056 59.018 0.120 0.000 1.744 98 C CB -1.116 26.691 27.740 0.112 0.000 1.989 98 C HN 0.739 nan 8.230 nan 0.000 0.491 99 D N 0.894 121.398 120.400 0.173 0.000 2.117 99 D HA -0.122 4.518 4.640 -0.000 0.000 0.197 99 D C 1.932 178.404 176.300 0.288 0.000 0.987 99 D CA 1.302 55.445 54.000 0.238 0.000 0.829 99 D CB -0.157 40.807 40.800 0.273 0.000 0.961 99 D HN 0.485 nan 8.370 nan 0.000 0.460 100 I N 1.314 122.024 120.570 0.232 0.000 2.226 100 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 100 I C 2.835 179.075 176.117 0.204 0.000 1.100 100 I CA 1.111 62.544 61.300 0.221 0.000 1.374 100 I CB -0.346 37.763 38.000 0.182 0.000 1.057 100 I HN -0.009 nan 8.210 nan 0.000 0.413 101 A N 1.067 123.984 122.820 0.161 0.000 1.883 101 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 101 A C 2.309 179.920 177.584 0.045 0.000 1.186 101 A CA 1.553 53.648 52.037 0.098 0.000 0.624 101 A CB -0.929 18.102 19.000 0.051 0.000 0.822 101 A HN 0.396 nan 8.150 nan 0.000 0.444 102 L N -2.918 118.322 121.223 0.028 0.000 2.093 102 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 102 L C 2.558 179.322 176.870 -0.176 0.000 1.085 102 L CA 1.151 55.946 54.840 -0.075 0.000 0.755 102 L CB -0.483 41.529 42.059 -0.079 0.000 0.904 102 L HN 0.593 nan 8.230 nan 0.000 0.435 103 W N 0.614 121.810 121.300 -0.173 0.000 2.363 103 W HA -0.214 4.445 4.660 -0.001 0.000 0.296 103 W C 2.414 178.859 176.519 -0.123 0.000 1.212 103 W CA 1.355 58.578 57.345 -0.202 0.000 1.260 103 W CB -0.213 29.136 29.460 -0.186 0.000 1.131 103 W HN 0.191 nan 8.180 nan 0.000 0.530 104 D N -0.027 120.465 120.400 0.152 0.000 2.084 104 D HA -0.184 4.456 4.640 -0.000 0.000 0.194 104 D C 2.149 178.472 176.300 0.038 0.000 0.990 104 D CA 1.477 55.534 54.000 0.095 0.000 0.826 104 D CB -0.473 40.397 40.800 0.116 0.000 0.971 104 D HN 0.044 nan 8.370 nan 0.000 0.453 105 L N 0.207 121.426 121.223 -0.005 0.000 1.989 105 L HA -0.200 4.140 4.340 -0.000 0.000 0.211 105 L C 2.600 179.438 176.870 -0.055 0.000 1.071 105 L CA 1.480 56.296 54.840 -0.040 0.000 0.749 105 L CB -0.490 41.530 42.059 -0.066 0.000 0.890 105 L HN 0.090 nan 8.230 nan 0.000 0.431 106 K N 0.014 120.352 120.400 -0.104 0.000 2.059 106 K HA -0.209 4.111 4.320 -0.000 0.000 0.212 106 K C 1.950 178.515 176.600 -0.057 0.000 1.050 106 K CA 1.797 58.000 56.287 -0.139 0.000 0.927 106 K CB -0.398 31.896 32.500 -0.343 0.000 0.714 106 K HN 0.367 nan 8.250 nan 0.000 0.447 107 G N 0.643 109.443 108.800 -0.000 0.000 2.408 107 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.217 107 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.217 107 G C 1.258 176.164 174.900 0.009 0.000 1.150 107 G CA 0.637 45.752 45.100 0.025 0.000 0.776 107 G HN 0.283 nan 8.290 nan 0.000 0.542 108 K N -0.408 119.997 120.400 0.008 0.000 2.025 108 K HA 0.019 4.339 4.320 -0.000 0.000 0.207 108 K C 2.375 178.972 176.600 -0.005 0.000 1.049 108 K CA 1.011 57.303 56.287 0.008 0.000 0.933 108 K CB -0.297 32.210 32.500 0.012 0.000 0.714 108 K HN 0.284 nan 8.250 nan 0.000 0.438 109 L N 1.253 122.465 121.223 -0.018 0.000 2.042 109 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 109 L C 1.675 178.533 176.870 -0.021 0.000 1.076 109 L CA 1.734 56.560 54.840 -0.024 0.000 0.749 109 L CB -0.255 41.781 42.059 -0.038 0.000 0.893 109 L HN 0.117 nan 8.230 nan 0.000 0.432 110 L N -0.453 120.758 121.223 -0.021 0.000 2.558 110 L HA 0.245 4.585 4.340 -0.000 0.000 0.225 110 L C 1.469 178.332 176.870 -0.012 0.000 1.128 110 L CA 0.524 55.354 54.840 -0.017 0.000 0.868 110 L CB -0.669 41.380 42.059 -0.018 0.000 1.006 110 L HN 0.605 nan 8.230 nan 0.000 0.454 111 G N 0.165 108.960 108.800 -0.008 0.000 2.160 111 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.244 111 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.244 111 G C -0.014 174.880 174.900 -0.010 0.000 1.022 111 G CA -0.128 44.969 45.100 -0.005 0.000 0.741 111 G HN 0.329 nan 8.290 nan 0.000 0.508 112 Q N -0.486 119.306 119.800 -0.013 0.000 2.423 112 Q HA 0.511 4.851 4.340 -0.000 0.000 0.278 112 Q C -2.694 173.283 176.000 -0.039 0.000 1.097 112 Q CA -1.889 53.891 55.803 -0.038 0.000 0.809 112 Q CB 2.908 31.616 28.738 -0.051 0.000 1.391 112 Q HN 0.241 nan 8.270 nan 0.000 0.428 113 P HA 0.197 nan 4.420 nan 0.000 0.274 113 P C 0.773 178.004 177.300 -0.115 0.000 1.231 113 P CA -0.129 62.946 63.100 -0.042 0.000 0.790 113 P CB 0.941 32.630 31.700 -0.020 0.000 0.951 114 I N 1.464 121.929 120.570 -0.174 0.000 2.194 114 I HA -0.334 3.836 4.170 -0.000 0.000 0.246 114 I C 2.441 178.545 176.117 -0.022 0.000 1.093 114 I CA 1.981 63.174 61.300 -0.177 0.000 1.355 114 I CB -0.854 36.846 38.000 -0.499 0.000 1.046 114 I HN 0.451 nan 8.210 nan 0.000 0.413 115 Y N 1.115 121.540 120.300 0.209 0.000 2.333 115 Y HA -0.121 4.428 4.550 -0.001 0.000 0.290 115 Y C 2.088 178.029 175.900 0.068 0.000 1.144 115 Y CA 1.014 59.209 58.100 0.158 0.000 1.228 115 Y CB -0.706 37.866 38.460 0.187 0.000 0.985 115 Y HN -0.069 nan 8.280 nan 0.000 0.542 116 K N 0.832 120.936 120.400 -0.493 0.000 2.432 116 K HA 0.112 4.432 4.320 -0.000 0.000 0.196 116 K C 1.662 178.206 176.600 -0.094 0.000 1.038 116 K CA 0.659 56.749 56.287 -0.327 0.000 0.986 116 K CB -0.035 32.209 32.500 -0.426 0.000 0.782 116 K HN 0.497 nan 8.250 nan 0.000 0.485 117 L N 0.132 121.348 121.223 -0.012 0.000 2.446 117 L HA 0.064 4.404 4.340 -0.000 0.000 0.219 117 L C 1.719 178.671 176.870 0.136 0.000 1.116 117 L CA 0.290 55.194 54.840 0.107 0.000 0.844 117 L CB -0.045 42.169 42.059 0.257 0.000 0.970 117 L HN 0.007 nan 8.230 nan 0.000 0.457 118 L N -0.198 121.072 121.223 0.077 0.000 2.611 118 L HA 0.235 4.574 4.340 -0.000 0.000 0.229 118 L C 1.250 178.150 176.870 0.051 0.000 1.137 118 L CA 0.499 55.375 54.840 0.059 0.000 0.901 118 L CB -0.051 42.006 42.059 -0.002 0.000 1.098 118 L HN 0.447 nan 8.230 nan 0.000 0.456 119 G N -0.627 108.195 108.800 0.037 0.000 2.179 119 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.220 119 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.220 119 G C 0.537 175.421 174.900 -0.026 0.000 0.990 119 G CA -0.201 44.902 45.100 0.004 0.000 0.646 119 G HN 0.813 nan 8.290 nan 0.000 0.517 120 G N -1.305 107.516 108.800 0.035 0.000 2.603 120 G HA2 0.530 4.490 3.960 -0.000 0.000 0.686 120 G HA3 0.530 4.490 3.960 -0.000 0.000 0.686 120 G C -0.157 174.780 174.900 0.062 0.000 1.286 120 G CA 0.799 45.944 45.100 0.076 0.000 0.871 120 G HN 2.244 nan 8.290 nan 0.000 0.568 121 A N -0.985 121.847 122.820 0.020 0.000 2.342 121 A HA 0.702 5.022 4.320 -0.000 0.000 0.323 121 A C 0.426 177.871 177.584 -0.232 0.000 1.125 121 A CA 0.063 52.020 52.037 -0.132 0.000 0.785 121 A CB 0.810 19.589 19.000 -0.368 0.000 1.221 121 A HN 1.184 nan 8.150 nan 0.000 0.463 122 W N 1.878 123.140 121.300 -0.062 0.000 2.402 122 W HA 0.022 4.682 4.660 -0.000 0.000 0.286 122 W C 1.455 177.936 176.519 -0.064 0.000 1.221 122 W CA 1.436 58.749 57.345 -0.053 0.000 1.257 122 W CB 0.192 29.622 29.460 -0.050 0.000 1.120 122 W HN 0.770 nan 8.180 nan 0.000 0.551 123 R N -0.513 120.042 120.500 0.092 0.000 2.663 123 R HA 0.323 4.663 4.340 -0.000 0.000 0.267 123 R C -0.053 176.180 176.300 -0.111 0.000 1.038 123 R CA 0.079 56.183 56.100 0.007 0.000 0.886 123 R CB 0.966 31.297 30.300 0.052 0.000 1.249 123 R HN -0.062 nan 8.270 nan 0.000 0.463 124 T N -1.724 112.754 114.554 -0.125 0.000 3.040 124 T HA 0.324 4.674 4.350 -0.000 0.000 0.266 124 T C 0.092 174.726 174.700 -0.110 0.000 1.005 124 T CA -0.442 61.545 62.100 -0.189 0.000 0.906 124 T CB 0.164 68.917 68.868 -0.191 0.000 1.082 124 T HN 0.459 nan 8.240 nan 0.000 0.531 125 R N 1.187 121.652 120.500 -0.058 0.000 2.409 125 R HA 0.587 4.927 4.340 -0.000 0.000 0.313 125 R C -1.675 174.703 176.300 0.129 0.000 0.953 125 R CA -0.716 55.382 56.100 -0.004 0.000 0.849 125 R CB 1.637 31.865 30.300 -0.119 0.000 1.171 125 R HN 0.168 nan 8.270 nan 0.000 0.458 126 L N 5.120 126.445 121.223 0.170 0.000 2.313 126 L HA 0.451 4.791 4.340 -0.000 0.000 0.283 126 L C -2.093 174.804 176.870 0.044 0.000 1.013 126 L CA -1.995 52.932 54.840 0.146 0.000 0.816 126 L CB 1.415 43.528 42.059 0.090 0.000 1.236 126 L HN 0.350 nan 8.230 nan 0.000 0.419 127 P HA 0.171 nan 4.420 nan 0.000 0.272 127 P C -0.750 176.369 177.300 -0.301 0.000 1.230 127 P CA -0.595 62.168 63.100 -0.562 0.000 0.788 127 P CB 0.960 32.401 31.700 -0.432 0.000 0.949 128 C N 1.838 120.885 119.300 -0.422 0.000 2.486 128 C HA 0.889 5.349 4.460 -0.000 0.000 0.348 128 C C -0.684 174.256 174.990 -0.083 0.000 1.203 128 C CA -0.940 57.900 59.018 -0.296 0.000 1.911 128 C CB 0.495 27.797 27.740 -0.730 0.000 2.340 128 C HN 0.671 nan 8.230 nan 0.000 0.511 129 Y N -0.088 120.180 120.300 -0.053 0.000 2.499 129 Y HA 0.731 5.281 4.550 0.001 0.000 0.347 129 Y C -0.372 175.540 175.900 0.020 0.000 0.987 129 Y CA -0.997 57.106 58.100 0.005 0.000 1.044 129 Y CB 0.905 39.436 38.460 0.118 0.000 1.245 129 Y HN 0.689 nan 8.280 nan 0.000 0.461 130 S N 2.611 118.425 115.700 0.190 0.000 2.422 130 S HA 0.243 4.713 4.470 -0.000 0.000 0.283 130 S C -0.220 174.510 174.600 0.216 0.000 1.163 130 S CA -0.592 57.675 58.200 0.112 0.000 1.054 130 S CB 0.388 63.645 63.200 0.095 0.000 0.967 130 S HN 0.651 nan 8.310 nan 0.000 0.499 131 S N 4.172 119.944 115.700 0.120 0.000 2.404 131 S HA 0.485 4.955 4.470 -0.000 0.000 0.309 131 S C -0.355 174.324 174.600 0.131 0.000 1.076 131 S CA -0.707 57.605 58.200 0.186 0.000 1.095 131 S CB -0.340 62.915 63.200 0.091 0.000 0.972 131 S HN 0.607 nan 8.310 nan 0.000 0.484 132 I N 4.962 125.608 120.570 0.126 0.000 2.390 132 I HA 0.428 4.598 4.170 -0.000 0.000 0.283 132 I C 0.926 177.066 176.117 0.039 0.000 1.016 132 I CA -0.645 60.699 61.300 0.074 0.000 1.151 132 I CB 1.423 39.458 38.000 0.058 0.000 1.293 132 I HN 0.658 nan 8.210 nan 0.000 0.458 133 G N 2.886 111.701 108.800 0.024 0.000 2.557 133 G HA2 0.523 4.483 3.960 -0.000 0.000 0.302 133 G HA3 0.523 4.483 3.960 -0.000 0.000 0.302 133 G C 0.700 175.557 174.900 -0.071 0.000 1.311 133 G CA -0.280 44.819 45.100 -0.002 0.000 1.030 133 G HN 0.946 nan 8.290 nan 0.000 0.509 134 G N -0.668 108.077 108.800 -0.091 0.000 2.246 134 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.273 134 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.273 134 G C 0.738 175.482 174.900 -0.260 0.000 1.055 134 G CA 0.496 45.515 45.100 -0.136 0.000 0.851 134 G HN 0.546 nan 8.290 nan 0.000 0.500 135 N N -0.198 118.224 118.700 -0.462 0.000 2.373 135 N HA 0.180 4.920 4.740 -0.000 0.000 0.181 135 N C 2.415 177.309 175.510 -1.027 0.000 1.082 135 N CA 0.896 53.473 53.050 -0.789 0.000 0.885 135 N CB -0.007 37.780 38.487 -1.165 0.000 0.977 135 N HN 0.621 nan 8.380 nan 0.000 0.462 136 A N 1.174 123.476 122.820 -0.863 0.000 1.902 136 A HA 0.003 4.323 4.320 -0.000 0.000 0.217 136 A C 2.201 179.652 177.584 -0.221 0.000 1.181 136 A CA 1.833 53.594 52.037 -0.461 0.000 0.623 136 A CB -0.446 18.506 19.000 -0.080 0.000 0.818 136 A HN 0.272 nan 8.150 nan 0.000 0.443 137 A N -1.011 121.693 122.820 -0.194 0.000 2.169 137 A HA 0.191 4.511 4.320 -0.000 0.000 0.212 137 A C 1.343 178.858 177.584 -0.116 0.000 1.153 137 A CA -0.133 51.837 52.037 -0.112 0.000 0.756 137 A CB -0.065 18.885 19.000 -0.083 0.000 0.813 137 A HN 0.494 nan 8.150 nan 0.000 0.471 138 R N 0.813 121.208 120.500 -0.174 0.000 2.500 138 R HA 0.376 4.716 4.340 -0.000 0.000 0.275 138 R C 0.487 176.723 176.300 -0.106 0.000 1.051 138 R CA 0.305 56.321 56.100 -0.140 0.000 1.088 138 R CB 0.900 31.094 30.300 -0.177 0.000 1.063 138 R HN 0.458 nan 8.270 nan 0.000 0.511 139 S N 0.150 115.810 115.700 -0.066 0.000 2.624 139 S HA 0.050 4.520 4.470 -0.000 0.000 0.263 139 S C 1.469 176.047 174.600 -0.036 0.000 1.287 139 S CA -0.943 57.235 58.200 -0.037 0.000 0.990 139 S CB 1.139 64.326 63.200 -0.022 0.000 0.950 139 S HN 0.330 nan 8.310 nan 0.000 0.561 140 V N 2.038 121.947 119.914 -0.008 0.000 2.282 140 V HA -0.232 3.888 4.120 -0.000 0.000 0.249 140 V C 2.649 178.742 176.094 -0.001 0.000 1.057 140 V CA 2.436 64.740 62.300 0.008 0.000 1.032 140 V CB -1.214 30.627 31.823 0.029 0.000 0.645 140 V HN 1.072 nan 8.190 nan 0.000 0.447 141 D N -0.187 120.211 120.400 -0.003 0.000 2.178 141 D HA -0.242 4.398 4.640 -0.000 0.000 0.202 141 D C 1.760 178.052 176.300 -0.014 0.000 0.974 141 D CA 1.520 55.518 54.000 -0.004 0.000 0.841 141 D CB -0.194 40.604 40.800 -0.003 0.000 0.953 141 D HN 0.599 nan 8.370 nan 0.000 0.478 142 E N 0.546 120.730 120.200 -0.027 0.000 2.107 142 E HA -0.085 4.265 4.350 -0.000 0.000 0.191 142 E C 2.521 179.092 176.600 -0.049 0.000 0.982 142 E CA 0.596 56.973 56.400 -0.039 0.000 0.809 142 E CB 0.141 29.811 29.700 -0.050 0.000 0.756 142 E HN 0.126 nan 8.360 nan 0.000 0.459 143 V N 0.979 120.856 119.914 -0.062 0.000 2.255 143 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 143 V C 2.352 178.430 176.094 -0.025 0.000 1.051 143 V CA 1.545 63.803 62.300 -0.071 0.000 1.018 143 V CB -0.535 31.237 31.823 -0.085 0.000 0.641 143 V HN 0.142 nan 8.190 nan 0.000 0.445 144 V N -0.023 119.888 119.914 -0.005 0.000 2.287 144 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 144 V C 2.588 178.685 176.094 0.005 0.000 1.053 144 V CA 2.575 64.881 62.300 0.011 0.000 1.027 144 V CB -0.822 31.011 31.823 0.017 0.000 0.646 144 V HN 0.513 nan 8.190 nan 0.000 0.447 145 R N -0.018 120.480 120.500 -0.004 0.000 2.091 145 R HA -0.247 4.093 4.340 -0.000 0.000 0.238 145 R C 2.324 178.622 176.300 -0.003 0.000 1.136 145 R CA 2.133 58.231 56.100 -0.004 0.000 0.959 145 R CB -0.208 30.087 30.300 -0.010 0.000 0.856 145 R HN 0.554 nan 8.270 nan 0.000 0.437 146 E N -0.186 120.008 120.200 -0.010 0.000 2.072 146 E HA -0.101 4.249 4.350 -0.000 0.000 0.190 146 E C 1.814 178.420 176.600 0.011 0.000 0.982 146 E CA 1.387 57.784 56.400 -0.006 0.000 0.803 146 E CB -0.043 29.644 29.700 -0.022 0.000 0.755 146 E HN 0.195 nan 8.360 nan 0.000 0.453 147 V N 1.087 121.008 119.914 0.012 0.000 2.295 147 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 147 V C 2.427 178.536 176.094 0.024 0.000 1.049 147 V CA 1.854 64.169 62.300 0.025 0.000 1.024 147 V CB -1.146 30.694 31.823 0.028 0.000 0.648 147 V HN 0.443 nan 8.190 nan 0.000 0.447 148 A N -0.032 122.798 122.820 0.018 0.000 1.883 148 A HA -0.294 4.026 4.320 -0.000 0.000 0.217 148 A C 2.423 180.019 177.584 0.020 0.000 1.186 148 A CA 2.294 54.340 52.037 0.016 0.000 0.624 148 A CB -0.626 18.381 19.000 0.012 0.000 0.822 148 A HN 0.479 nan 8.150 nan 0.000 0.444 149 R N -0.624 119.888 120.500 0.020 0.000 2.080 149 R HA -0.151 4.189 4.340 -0.000 0.000 0.236 149 R C 2.513 178.839 176.300 0.044 0.000 1.137 149 R CA 1.869 57.983 56.100 0.024 0.000 0.943 149 R CB -0.246 30.062 30.300 0.014 0.000 0.846 149 R HN 0.537 nan 8.270 nan 0.000 0.431 150 R N -0.389 120.144 120.500 0.056 0.000 2.073 150 R HA -0.045 4.295 4.340 -0.000 0.000 0.229 150 R C 2.323 178.667 176.300 0.074 0.000 1.120 150 R CA 1.217 57.372 56.100 0.091 0.000 0.967 150 R CB -0.334 30.031 30.300 0.110 0.000 0.862 150 R HN 0.126 nan 8.270 nan 0.000 0.436 151 V N 1.671 121.613 119.914 0.047 0.000 2.392 151 V HA -0.248 3.872 4.120 -0.000 0.000 0.249 151 V C 2.500 178.609 176.094 0.024 0.000 1.059 151 V CA 1.729 64.046 62.300 0.028 0.000 1.051 151 V CB -0.434 31.400 31.823 0.019 0.000 0.658 151 V HN 0.342 nan 8.190 nan 0.000 0.455 152 E N 0.181 120.399 120.200 0.030 0.000 2.051 152 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 152 E C 2.301 178.923 176.600 0.038 0.000 0.991 152 E CA 1.609 58.025 56.400 0.027 0.000 0.799 152 E CB -0.164 29.551 29.700 0.025 0.000 0.748 152 E HN 0.541 nan 8.360 nan 0.000 0.449 153 A N 0.693 123.551 122.820 0.063 0.000 1.969 153 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 153 A C 1.784 179.423 177.584 0.091 0.000 1.169 153 A CA 1.577 53.674 52.037 0.100 0.000 0.635 153 A CB -0.181 18.913 19.000 0.157 0.000 0.810 153 A HN 0.253 nan 8.150 nan 0.000 0.445 154 E N -1.398 118.833 120.200 0.051 0.000 2.465 154 E HA 0.088 4.438 4.350 -0.000 0.000 0.209 154 E C -0.350 176.197 176.600 -0.088 0.000 0.951 154 E CA -0.108 56.269 56.400 -0.037 0.000 0.997 154 E CB 0.210 29.878 29.700 -0.054 0.000 1.025 154 E HN 0.552 nan 8.360 nan 0.000 0.500 155 Q N 1.136 120.910 119.800 -0.044 0.000 2.423 155 Q HA -0.158 4.182 4.340 -0.000 0.000 0.332 155 Q C -2.307 173.642 176.000 -0.085 0.000 1.355 155 Q CA 0.101 55.875 55.803 -0.049 0.000 0.947 155 Q CB -1.291 27.421 28.738 -0.042 0.000 1.189 155 Q HN 0.307 nan 8.270 nan 0.000 0.418 156 P HA 0.087 nan 4.420 nan 0.000 0.274 156 P C 0.194 177.453 177.300 -0.068 0.000 1.246 156 P CA 0.282 63.324 63.100 -0.097 0.000 0.795 156 P CB 0.876 32.558 31.700 -0.030 0.000 1.006 157 A N 0.538 123.311 122.820 -0.079 0.000 2.119 157 A HA 0.401 4.721 4.320 -0.000 0.000 0.216 157 A C 1.046 178.640 177.584 0.017 0.000 1.152 157 A CA 1.405 53.414 52.037 -0.047 0.000 0.708 157 A CB -0.606 18.344 19.000 -0.083 0.000 0.805 157 A HN 0.796 nan 8.150 nan 0.000 0.460 158 A N -2.052 120.811 122.820 0.073 0.000 2.599 158 A HA 0.625 4.945 4.320 -0.000 0.000 0.290 158 A C -1.384 176.278 177.584 0.129 0.000 1.101 158 A CA -0.361 51.732 52.037 0.094 0.000 0.674 158 A CB 0.880 19.969 19.000 0.149 0.000 1.277 158 A HN 0.479 nan 8.150 nan 0.000 0.419 159 V N 0.865 120.809 119.914 0.050 0.000 2.709 159 V HA 0.600 4.720 4.120 -0.000 0.000 0.308 159 V C -0.326 175.747 176.094 -0.034 0.000 1.062 159 V CA -0.620 61.721 62.300 0.070 0.000 0.901 159 V CB 1.896 33.725 31.823 0.011 0.000 1.003 159 V HN 0.887 nan 8.190 nan 0.000 0.425 160 K N 5.384 125.845 120.400 0.102 0.000 2.413 160 K HA 0.648 4.968 4.320 -0.000 0.000 0.257 160 K C -0.795 175.859 176.600 0.091 0.000 0.946 160 K CA -0.626 55.655 56.287 -0.010 0.000 0.823 160 K CB 1.447 34.017 32.500 0.117 0.000 1.109 160 K HN 0.798 nan 8.250 nan 0.000 0.427 161 I N 1.928 122.539 120.570 0.067 0.000 2.315 161 I HA 0.469 4.639 4.170 -0.000 0.000 0.291 161 I C -0.499 175.687 176.117 0.115 0.000 1.006 161 I CA -0.864 60.502 61.300 0.109 0.000 1.265 161 I CB 1.139 39.249 38.000 0.183 0.000 1.387 161 I HN 0.438 nan 8.210 nan 0.000 0.475 162 R N 4.508 125.082 120.500 0.124 0.000 2.732 162 R HA 0.373 4.713 4.340 -0.000 0.000 0.278 162 R C -0.139 176.301 176.300 0.233 0.000 0.976 162 R CA -0.680 55.524 56.100 0.173 0.000 0.963 162 R CB 1.996 32.376 30.300 0.132 0.000 1.150 162 R HN 0.791 nan 8.270 nan 0.000 0.478 163 W N 0.716 121.913 121.300 -0.171 0.000 2.630 163 W HA -0.029 4.631 4.660 0.000 0.000 0.275 163 W C -0.199 176.279 176.519 -0.068 0.000 1.192 163 W CA 0.218 57.486 57.345 -0.129 0.000 1.410 163 W CB 0.464 29.844 29.460 -0.133 0.000 1.075 163 W HN 0.611 nan 8.180 nan 0.000 0.581 164 D N -0.025 120.458 120.400 0.139 0.000 2.708 164 D HA -0.129 4.511 4.640 -0.000 0.000 0.236 164 D C 0.388 176.719 176.300 0.052 0.000 1.146 164 D CA 1.170 55.208 54.000 0.064 0.000 0.662 164 D CB -1.476 39.340 40.800 0.025 0.000 1.059 164 D HN 0.170 nan 8.370 nan 0.000 0.428 165 G N 0.022 108.876 108.800 0.089 0.000 2.588 165 G HA2 0.258 4.218 3.960 -0.000 0.000 0.278 165 G HA3 0.258 4.218 3.960 -0.000 0.000 0.278 165 G C -0.139 174.787 174.900 0.044 0.000 1.307 165 G CA -0.262 44.884 45.100 0.076 0.000 1.016 165 G HN 0.127 nan 8.290 nan 0.000 0.503 166 D N -0.897 119.528 120.400 0.042 0.000 2.347 166 D HA 0.168 4.807 4.640 -0.000 0.000 0.235 166 D C 1.412 177.733 176.300 0.035 0.000 1.149 166 D CA -0.369 53.653 54.000 0.035 0.000 0.850 166 D CB 0.818 41.640 40.800 0.036 0.000 1.061 166 D HN 0.298 nan 8.370 nan 0.000 0.487 167 R N 1.337 121.858 120.500 0.035 0.000 2.280 167 R HA -0.054 4.286 4.340 -0.000 0.000 0.207 167 R C 1.747 178.084 176.300 0.061 0.000 1.043 167 R CA 1.147 57.270 56.100 0.039 0.000 1.006 167 R CB 0.010 30.337 30.300 0.044 0.000 0.885 167 R HN 0.518 nan 8.270 nan 0.000 0.467 168 T N -1.909 112.681 114.554 0.059 0.000 3.113 168 T HA 0.018 4.368 4.350 -0.000 0.000 0.263 168 T C 0.834 175.570 174.700 0.060 0.000 1.143 168 T CA 0.392 62.530 62.100 0.063 0.000 1.090 168 T CB 0.096 68.994 68.868 0.050 0.000 0.922 168 T HN 0.052 nan 8.240 nan 0.000 0.521 169 R N -0.624 119.908 120.500 0.053 0.000 2.711 169 R HA 0.696 5.036 4.340 -0.000 0.000 0.284 169 R C -1.361 174.971 176.300 0.053 0.000 0.968 169 R CA -0.778 55.355 56.100 0.054 0.000 0.924 169 R CB 1.857 32.189 30.300 0.053 0.000 1.162 169 R HN 0.208 nan 8.270 nan 0.000 0.465 170 C N 1.890 121.230 119.300 0.065 0.000 2.563 170 C HA 0.276 4.736 4.460 -0.000 0.000 0.314 170 C C -0.708 174.346 174.990 0.106 0.000 1.199 170 C CA -0.205 58.858 59.018 0.075 0.000 1.564 170 C CB 0.611 28.403 27.740 0.086 0.000 2.173 170 C HN 0.978 nan 8.230 nan 0.000 0.485 171 D N 3.174 123.672 120.400 0.164 0.000 2.686 171 D HA -0.136 4.504 4.640 -0.000 0.000 0.235 171 D C 1.096 177.501 176.300 0.174 0.000 1.160 171 D CA 1.003 55.142 54.000 0.232 0.000 0.645 171 D CB -1.039 39.858 40.800 0.161 0.000 1.039 171 D HN 0.455 nan 8.370 nan 0.000 0.423 172 V N -0.300 119.713 119.914 0.167 0.000 2.261 172 V HA -0.191 3.929 4.120 -0.000 0.000 0.246 172 V C 1.348 177.529 176.094 0.145 0.000 1.047 172 V CA 2.170 64.552 62.300 0.136 0.000 1.015 172 V CB -0.054 31.846 31.823 0.128 0.000 0.642 172 V HN 0.319 nan 8.190 nan 0.000 0.446 173 D N -2.157 118.360 120.400 0.195 0.000 2.846 173 D HA 0.246 4.886 4.640 -0.000 0.000 0.279 173 D C 0.734 177.146 176.300 0.188 0.000 1.222 173 D CA -0.153 53.952 54.000 0.176 0.000 0.769 173 D CB -0.062 40.851 40.800 0.187 0.000 1.299 173 D HN 0.165 nan 8.370 nan 0.000 0.537 174 I N 1.120 121.767 120.570 0.129 0.000 2.127 174 I HA -0.121 4.049 4.170 -0.000 0.000 0.241 174 I C -0.682 175.439 176.117 0.007 0.000 1.075 174 I CA 1.047 62.370 61.300 0.038 0.000 1.334 174 I CB -0.738 37.222 38.000 -0.065 0.000 1.040 174 I HN 0.264 nan 8.210 nan 0.000 0.405 175 P HA -0.126 nan 4.420 nan 0.000 0.216 175 P C 1.598 178.930 177.300 0.052 0.000 1.150 175 P CA 1.716 64.820 63.100 0.008 0.000 0.837 175 P CB -0.251 31.456 31.700 0.012 0.000 0.786 176 G N -0.036 108.826 108.800 0.103 0.000 2.402 176 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.216 176 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.216 176 G C 1.160 176.209 174.900 0.248 0.000 1.162 176 G CA 0.839 46.029 45.100 0.151 0.000 0.777 176 G HN 0.162 nan 8.290 nan 0.000 0.539 177 D N 0.771 121.361 120.400 0.316 0.000 2.123 177 D HA -0.099 4.541 4.640 -0.000 0.000 0.196 177 D C 2.497 178.947 176.300 0.250 0.000 0.992 177 D CA 0.581 54.857 54.000 0.460 0.000 0.833 177 D CB -0.244 40.740 40.800 0.307 0.000 0.954 177 D HN 0.387 nan 8.370 nan 0.000 0.455 178 I N 0.959 121.544 120.570 0.024 0.000 2.226 178 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 178 I C 2.420 178.540 176.117 0.006 0.000 1.100 178 I CA 1.000 62.242 61.300 -0.097 0.000 1.374 178 I CB -0.228 37.676 38.000 -0.160 0.000 1.057 178 I HN -0.065 nan 8.210 nan 0.000 0.413 179 A N 0.758 123.616 122.820 0.064 0.000 1.969 179 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 179 A C 2.299 179.957 177.584 0.123 0.000 1.169 179 A CA 1.491 53.572 52.037 0.073 0.000 0.635 179 A CB -0.370 18.671 19.000 0.067 0.000 0.810 179 A HN 0.320 nan 8.150 nan 0.000 0.445 180 K N -0.272 120.256 120.400 0.213 0.000 2.025 180 K HA -0.025 4.295 4.320 -0.000 0.000 0.207 180 K C 2.348 179.132 176.600 0.307 0.000 1.049 180 K CA 1.099 57.551 56.287 0.274 0.000 0.933 180 K CB -0.333 32.419 32.500 0.420 0.000 0.714 180 K HN 0.417 nan 8.250 nan 0.000 0.438 181 A N 1.660 124.675 122.820 0.325 0.000 1.908 181 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 181 A C 2.129 179.836 177.584 0.206 0.000 1.181 181 A CA 1.511 53.689 52.037 0.234 0.000 0.627 181 A CB -0.493 18.396 19.000 -0.185 0.000 0.818 181 A HN 0.212 nan 8.150 nan 0.000 0.445 182 R N -0.522 120.039 120.500 0.103 0.000 2.073 182 R HA -0.109 4.231 4.340 -0.000 0.000 0.234 182 R C 2.366 178.728 176.300 0.104 0.000 1.134 182 R CA 1.414 57.566 56.100 0.086 0.000 0.952 182 R CB -0.414 29.907 30.300 0.034 0.000 0.850 182 R HN 0.459 nan 8.270 nan 0.000 0.433 183 A N 0.196 123.078 122.820 0.105 0.000 1.933 183 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 183 A C 2.220 179.861 177.584 0.094 0.000 1.175 183 A CA 1.553 53.642 52.037 0.085 0.000 0.628 183 A CB -0.430 18.615 19.000 0.075 0.000 0.814 183 A HN 0.238 nan 8.150 nan 0.000 0.444 184 V N -0.053 119.945 119.914 0.140 0.000 2.548 184 V HA -0.177 3.943 4.120 -0.000 0.000 0.249 184 V C 2.617 178.769 176.094 0.097 0.000 1.055 184 V CA 2.140 64.517 62.300 0.128 0.000 1.065 184 V CB -0.780 31.155 31.823 0.187 0.000 0.681 184 V HN 0.664 nan 8.190 nan 0.000 0.462 185 R N 0.842 121.424 120.500 0.136 0.000 2.075 185 R HA -0.111 4.229 4.340 -0.000 0.000 0.232 185 R C 2.105 178.430 176.300 0.041 0.000 1.126 185 R CA 1.513 57.658 56.100 0.076 0.000 0.963 185 R CB -0.546 29.835 30.300 0.136 0.000 0.858 185 R HN 0.407 nan 8.270 nan 0.000 0.435 186 E N 0.573 120.803 120.200 0.050 0.000 2.085 186 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 186 E C 1.930 178.543 176.600 0.022 0.000 0.994 186 E CA 1.350 57.769 56.400 0.031 0.000 0.801 186 E CB -0.500 29.218 29.700 0.031 0.000 0.743 186 E HN 0.332 nan 8.360 nan 0.000 0.453 187 L N 0.266 121.505 121.223 0.026 0.000 2.056 187 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 187 L C 2.168 179.043 176.870 0.007 0.000 1.078 187 L CA 1.420 56.271 54.840 0.018 0.000 0.749 187 L CB -0.164 41.910 42.059 0.024 0.000 0.901 187 L HN 0.049 nan 8.230 nan 0.000 0.433 188 L N -0.731 120.493 121.223 0.000 0.000 2.446 188 L HA 0.344 4.684 4.340 -0.000 0.000 0.219 188 L C 1.037 177.895 176.870 -0.019 0.000 1.116 188 L CA 0.227 55.058 54.840 -0.015 0.000 0.844 188 L CB -0.780 41.258 42.059 -0.036 0.000 0.970 188 L HN 0.493 nan 8.230 nan 0.000 0.457 189 G N 0.174 108.966 108.800 -0.014 0.000 2.707 189 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.686 189 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.686 189 G C -2.403 172.484 174.900 -0.022 0.000 1.315 189 G CA -0.565 44.527 45.100 -0.013 0.000 0.832 189 G HN -0.053 nan 8.290 nan 0.000 0.573 190 P HA 0.089 nan 4.420 nan 0.000 0.223 190 P C 0.979 178.263 177.300 -0.025 0.000 1.151 190 P CA 1.482 64.572 63.100 -0.017 0.000 0.787 190 P CB 0.183 31.877 31.700 -0.010 0.000 0.788 191 D N -0.846 119.539 120.400 -0.026 0.000 2.301 191 D HA 0.103 4.743 4.640 -0.000 0.000 0.206 191 D C 0.976 177.254 176.300 -0.036 0.000 0.979 191 D CA 0.205 54.190 54.000 -0.025 0.000 0.874 191 D CB -0.428 40.361 40.800 -0.017 0.000 0.968 191 D HN 0.012 nan 8.370 nan 0.000 0.510 192 A N 1.083 123.874 122.820 -0.049 0.000 2.587 192 A HA 0.119 4.439 4.320 -0.000 0.000 0.233 192 A C 0.400 177.928 177.584 -0.093 0.000 1.049 192 A CA 0.070 52.069 52.037 -0.064 0.000 0.754 192 A CB 0.363 19.319 19.000 -0.074 0.000 0.977 192 A HN -0.014 nan 8.150 nan 0.000 0.509 193 V N 4.167 124.039 119.914 -0.070 0.000 2.408 193 V HA 0.333 4.453 4.120 -0.000 0.000 0.267 193 V C 0.089 176.092 176.094 -0.153 0.000 1.047 193 V CA 0.315 62.577 62.300 -0.063 0.000 0.937 193 V CB 0.028 31.867 31.823 0.027 0.000 0.999 193 V HN 0.596 nan 8.190 nan 0.000 0.472 194 I N 4.079 124.451 120.570 -0.331 0.000 2.498 194 I HA 0.730 4.900 4.170 -0.000 0.000 0.290 194 I C 0.549 176.263 176.117 -0.672 0.000 1.032 194 I CA -0.436 60.519 61.300 -0.576 0.000 1.073 194 I CB 2.137 39.536 38.000 -1.002 0.000 1.251 194 I HN 0.648 nan 8.210 nan 0.000 0.426 195 G N 3.995 112.299 108.800 -0.826 0.000 2.454 195 G HA2 0.717 4.677 3.960 -0.000 0.000 0.329 195 G HA3 0.717 4.677 3.960 -0.000 0.000 0.329 195 G C -1.879 172.839 174.900 -0.303 0.000 1.177 195 G CA -0.421 43.978 45.100 -1.167 0.000 0.951 195 G HN 0.409 nan 8.290 nan 0.000 0.485 196 F N 1.297 121.063 119.950 -0.306 0.000 2.536 196 F HA 0.469 4.996 4.527 0.000 0.000 0.322 196 F C -1.273 174.547 175.800 0.033 0.000 1.144 196 F CA -1.231 56.733 58.000 -0.061 0.000 0.924 196 F CB 2.444 41.307 39.000 -0.228 0.000 1.181 196 F HN 0.341 nan 8.300 nan 0.000 0.438 197 D N 4.812 125.143 120.400 -0.116 0.000 2.460 197 D HA 0.404 5.044 4.640 -0.000 0.000 0.232 197 D C 0.519 176.805 176.300 -0.022 0.000 1.079 197 D CA -0.030 54.011 54.000 0.068 0.000 0.864 197 D CB 1.832 42.701 40.800 0.116 0.000 1.048 197 D HN 0.672 nan 8.370 nan 0.000 0.523 198 A N 3.864 126.780 122.820 0.159 0.000 2.168 198 A HA -0.057 4.263 4.320 -0.000 0.000 0.215 198 A C 0.936 178.477 177.584 -0.071 0.000 1.152 198 A CA 0.287 52.353 52.037 0.048 0.000 0.716 198 A CB -0.757 18.354 19.000 0.185 0.000 0.794 198 A HN 0.819 nan 8.150 nan 0.000 0.465 199 N N -0.264 118.433 118.700 -0.004 0.000 2.699 199 N HA -0.258 4.482 4.740 -0.000 0.000 0.256 199 N C -0.242 175.226 175.510 -0.071 0.000 0.993 199 N CA 0.698 53.742 53.050 -0.010 0.000 0.759 199 N CB -1.622 36.891 38.487 0.042 0.000 0.906 199 N HN 0.766 nan 8.380 nan 0.000 0.541 200 N N -3.973 114.659 118.700 -0.114 0.000 2.782 200 N HA -0.198 4.542 4.740 -0.000 0.000 0.251 200 N C 1.028 176.424 175.510 -0.191 0.000 1.101 200 N CA 0.750 53.714 53.050 -0.143 0.000 0.764 200 N CB -1.241 37.175 38.487 -0.118 0.000 1.122 200 N HN 0.654 nan 8.380 nan 0.000 0.561 201 G N -1.827 106.756 108.800 -0.362 0.000 2.650 201 G HA2 0.051 4.011 3.960 -0.000 0.000 0.214 201 G HA3 0.051 4.011 3.960 -0.000 0.000 0.214 201 G C -0.152 174.448 174.900 -0.500 0.000 1.136 201 G CA 0.673 45.459 45.100 -0.522 0.000 0.789 201 G HN 0.360 nan 8.290 nan 0.000 0.536 202 Y N 0.016 120.329 120.300 0.021 0.000 2.562 202 Y HA 0.554 5.105 4.550 0.000 0.000 0.343 202 Y C 0.676 176.584 175.900 0.014 0.000 1.025 202 Y CA -1.870 56.244 58.100 0.022 0.000 1.082 202 Y CB 1.331 39.810 38.460 0.031 0.000 1.264 202 Y HN 0.037 nan 8.280 nan 0.000 0.478 203 S N -0.659 115.162 115.700 0.202 0.000 2.661 203 S HA 0.278 4.748 4.470 -0.000 0.000 0.265 203 S C 0.961 175.607 174.600 0.077 0.000 1.225 203 S CA -0.491 57.772 58.200 0.104 0.000 0.986 203 S CB 0.588 63.831 63.200 0.072 0.000 1.008 203 S HN 0.425 nan 8.310 nan 0.000 0.565 204 V N 1.522 121.450 119.914 0.023 0.000 2.255 204 V HA -0.087 4.033 4.120 -0.000 0.000 0.247 204 V C 2.820 178.917 176.094 0.005 0.000 1.051 204 V CA 2.463 64.766 62.300 0.006 0.000 1.018 204 V CB -1.879 29.931 31.823 -0.021 0.000 0.641 204 V HN 1.053 nan 8.190 nan 0.000 0.445 205 G N -0.186 108.612 108.800 -0.003 0.000 2.440 205 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.218 205 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.218 205 G C 1.622 176.498 174.900 -0.040 0.000 1.154 205 G CA 1.007 46.096 45.100 -0.019 0.000 0.767 205 G HN 0.612 nan 8.290 nan 0.000 0.552 206 G N 1.007 109.794 108.800 -0.022 0.000 2.422 206 G HA2 0.062 4.022 3.960 -0.000 0.000 0.218 206 G HA3 0.062 4.022 3.960 -0.000 0.000 0.218 206 G C 2.044 176.812 174.900 -0.220 0.000 1.146 206 G CA 1.482 46.526 45.100 -0.094 0.000 0.769 206 G HN 0.648 nan 8.290 nan 0.000 0.547 207 A N 0.701 123.500 122.820 -0.036 0.000 1.902 207 A HA 0.031 4.351 4.320 -0.000 0.000 0.217 207 A C 2.396 180.017 177.584 0.061 0.000 1.181 207 A CA 1.316 53.391 52.037 0.063 0.000 0.623 207 A CB -0.344 18.718 19.000 0.102 0.000 0.818 207 A HN 0.379 nan 8.150 nan 0.000 0.443 208 I N -1.269 119.296 120.570 -0.009 0.000 2.202 208 I HA -0.226 3.944 4.170 -0.000 0.000 0.242 208 I C 2.705 178.754 176.117 -0.113 0.000 1.091 208 I CA 1.531 62.813 61.300 -0.030 0.000 1.368 208 I CB -0.293 37.688 38.000 -0.031 0.000 1.058 208 I HN 0.348 nan 8.210 nan 0.000 0.410 209 R N 0.636 121.045 120.500 -0.152 0.000 2.083 209 R HA -0.180 4.160 4.340 -0.000 0.000 0.237 209 R C 2.272 178.389 176.300 -0.306 0.000 1.137 209 R CA 1.857 57.838 56.100 -0.198 0.000 0.951 209 R CB -0.213 29.976 30.300 -0.186 0.000 0.851 209 R HN 0.171 nan 8.270 nan 0.000 0.434 210 V N 0.086 119.739 119.914 -0.436 0.000 2.307 210 V HA -0.131 3.989 4.120 -0.000 0.000 0.245 210 V C 2.419 178.063 176.094 -0.750 0.000 1.045 210 V CA 1.976 63.874 62.300 -0.671 0.000 1.024 210 V CB -0.953 30.296 31.823 -0.957 0.000 0.651 210 V HN 0.676 nan 8.190 nan 0.000 0.449 211 G N 0.277 108.727 108.800 -0.583 0.000 2.513 211 G HA2 -0.298 3.661 3.960 -0.000 0.000 0.219 211 G HA3 -0.298 3.661 3.960 -0.000 0.000 0.219 211 G C 1.694 176.378 174.900 -0.360 0.000 1.160 211 G CA 0.819 45.623 45.100 -0.494 0.000 0.767 211 G HN 0.312 nan 8.290 nan 0.000 0.571 212 R N 0.758 121.104 120.500 -0.256 0.000 2.096 212 R HA 0.035 4.375 4.340 -0.000 0.000 0.235 212 R C 2.920 179.080 176.300 -0.232 0.000 1.127 212 R CA 1.310 57.294 56.100 -0.194 0.000 0.968 212 R CB -1.261 28.952 30.300 -0.145 0.000 0.861 212 R HN 0.383 nan 8.270 nan 0.000 0.440 213 A N 0.916 123.549 122.820 -0.312 0.000 1.930 213 A HA -0.053 4.266 4.320 -0.000 0.000 0.217 213 A C 2.359 179.720 177.584 -0.372 0.000 1.175 213 A CA 0.923 52.772 52.037 -0.314 0.000 0.627 213 A CB -0.437 18.353 19.000 -0.350 0.000 0.815 213 A HN 0.193 nan 8.150 nan 0.000 0.443 214 L N -0.836 120.067 121.223 -0.535 0.000 2.093 214 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 214 L C 2.488 179.216 176.870 -0.236 0.000 1.085 214 L CA 1.458 55.958 54.840 -0.568 0.000 0.755 214 L CB -0.640 40.907 42.059 -0.853 0.000 0.904 214 L HN 0.439 nan 8.230 nan 0.000 0.435 215 E N 0.192 120.274 120.200 -0.197 0.000 2.077 215 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 215 E C 1.702 178.266 176.600 -0.061 0.000 0.989 215 E CA 1.269 57.616 56.400 -0.088 0.000 0.800 215 E CB -0.047 29.604 29.700 -0.081 0.000 0.746 215 E HN 0.411 nan 8.360 nan 0.000 0.452 216 D N 0.366 120.711 120.400 -0.091 0.000 2.178 216 D HA -0.118 4.522 4.640 -0.000 0.000 0.201 216 D C 1.424 177.705 176.300 -0.030 0.000 0.980 216 D CA 0.912 54.873 54.000 -0.064 0.000 0.842 216 D CB 0.067 40.817 40.800 -0.085 0.000 0.948 216 D HN 0.172 nan 8.370 nan 0.000 0.472 217 L N -0.746 120.468 121.223 -0.015 0.000 2.653 217 L HA 0.239 4.579 4.340 -0.000 0.000 0.231 217 L C 1.338 178.293 176.870 0.141 0.000 1.153 217 L CA 0.056 54.941 54.840 0.075 0.000 0.933 217 L CB 0.134 42.260 42.059 0.112 0.000 1.175 217 L HN 0.044 nan 8.230 nan 0.000 0.473 218 G N -0.973 107.876 108.800 0.082 0.000 2.187 218 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.261 218 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.261 218 G C 0.092 175.037 174.900 0.075 0.000 1.000 218 G CA -0.141 44.994 45.100 0.058 0.000 0.718 218 G HN 0.233 nan 8.290 nan 0.000 0.519 219 Y N 0.500 120.752 120.300 -0.079 0.000 2.683 219 Y HA 0.294 4.844 4.550 -0.000 0.000 0.340 219 Y C 1.937 177.818 175.900 -0.031 0.000 1.245 219 Y CA 0.919 58.966 58.100 -0.087 0.000 1.485 219 Y CB 0.961 39.328 38.460 -0.155 0.000 1.328 219 Y HN 0.085 nan 8.280 nan 0.000 0.603 220 S N 1.335 117.088 115.700 0.089 0.000 2.441 220 S HA 0.039 4.509 4.470 -0.000 0.000 0.224 220 S C -0.504 174.322 174.600 0.377 0.000 1.043 220 S CA 0.431 58.754 58.200 0.205 0.000 0.948 220 S CB 0.098 63.451 63.200 0.255 0.000 0.810 220 S HN 0.712 nan 8.310 nan 0.000 0.504 221 W N -0.717 120.648 121.300 0.107 0.000 3.075 221 W HA 0.721 5.381 4.660 -0.001 0.000 0.334 221 W C -1.966 174.726 176.519 0.289 0.000 1.243 221 W CA -1.320 56.115 57.345 0.149 0.000 1.170 221 W CB 0.564 30.069 29.460 0.076 0.000 1.452 221 W HN -0.146 nan 8.180 nan 0.000 0.572 222 F N 3.245 123.331 119.950 0.226 0.000 2.577 222 F HA 0.451 4.978 4.527 -0.000 0.000 0.344 222 F C -0.747 175.187 175.800 0.224 0.000 1.145 222 F CA -2.010 56.067 58.000 0.128 0.000 0.996 222 F CB 1.347 40.380 39.000 0.055 0.000 1.248 222 F HN 0.614 nan 8.300 nan 0.000 0.447 223 E N 4.599 125.019 120.200 0.367 0.000 2.175 223 E HA 0.246 4.596 4.350 -0.000 0.000 0.278 223 E C -0.369 176.248 176.600 0.028 0.000 0.969 223 E CA -0.220 56.325 56.400 0.242 0.000 0.796 223 E CB 0.702 30.620 29.700 0.364 0.000 1.104 223 E HN 0.670 nan 8.360 nan 0.000 0.395 224 E N 3.411 123.585 120.200 -0.044 0.000 2.197 224 E HA -0.179 4.171 4.350 -0.000 0.000 0.184 224 E C -1.842 174.635 176.600 -0.205 0.000 1.439 224 E CA 0.009 56.346 56.400 -0.105 0.000 0.688 224 E CB -0.410 29.260 29.700 -0.050 0.000 1.090 224 E HN 0.555 nan 8.360 nan 0.000 0.341 225 P HA -0.127 nan 4.420 nan 0.000 0.217 225 P C 0.935 178.156 177.300 -0.131 0.000 1.150 225 P CA 1.468 64.297 63.100 -0.450 0.000 0.832 225 P CB 0.042 31.247 31.700 -0.826 0.000 0.787 226 V N -4.595 115.245 119.914 -0.122 0.000 3.204 226 V HA 0.439 4.559 4.120 -0.000 0.000 0.316 226 V C 0.026 176.042 176.094 -0.129 0.000 1.160 226 V CA -1.265 60.999 62.300 -0.060 0.000 1.044 226 V CB 0.734 32.557 31.823 -0.000 0.000 1.136 226 V HN -0.246 nan 8.190 nan 0.000 0.455 227 Q N 1.920 121.607 119.800 -0.189 0.000 2.286 227 Q HA 0.049 4.389 4.340 -0.000 0.000 0.290 227 Q C 1.396 177.066 176.000 -0.550 0.000 1.049 227 Q CA 0.490 55.974 55.803 -0.533 0.000 0.923 227 Q CB 0.302 28.358 28.738 -1.138 0.000 1.183 227 Q HN 1.131 nan 8.270 nan 0.000 0.383 228 H N 3.265 122.038 119.070 -0.495 0.000 2.457 228 H HA -0.197 4.359 4.556 0.000 0.000 0.297 228 H C 0.955 176.153 175.328 -0.216 0.000 1.092 228 H CA 1.965 57.848 56.048 -0.276 0.000 1.309 228 H CB -0.155 29.505 29.762 -0.169 0.000 1.382 228 H HN 0.746 nan 8.280 nan 0.000 0.535 229 Y N 0.160 119.932 120.300 -0.879 0.000 2.583 229 Y HA 0.149 4.699 4.550 -0.000 0.000 0.293 229 Y C 0.503 176.199 175.900 -0.341 0.000 1.157 229 Y CA -0.222 57.452 58.100 -0.711 0.000 1.315 229 Y CB -0.791 37.287 38.460 -0.638 0.000 1.021 229 Y HN 0.116 nan 8.280 nan 0.000 0.536 230 H N 1.119 120.107 119.070 -0.136 0.000 2.745 230 H HA 0.274 4.830 4.556 0.000 0.000 0.235 230 H C 1.245 176.538 175.328 -0.059 0.000 1.815 230 H CA -0.650 55.373 56.048 -0.042 0.000 1.321 230 H CB 0.370 30.097 29.762 -0.057 0.000 1.716 230 H HN 0.282 nan 8.280 nan 0.000 0.546 231 V N 1.139 121.089 119.914 0.060 0.000 2.343 231 V HA -0.192 3.928 4.120 -0.000 0.000 0.247 231 V C 2.528 178.636 176.094 0.024 0.000 1.051 231 V CA 2.115 64.428 62.300 0.022 0.000 1.036 231 V CB -0.577 31.254 31.823 0.013 0.000 0.654 231 V HN 0.729 nan 8.190 nan 0.000 0.451 232 G N -0.228 108.593 108.800 0.035 0.000 2.446 232 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.217 232 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.217 232 G C 0.958 175.861 174.900 0.006 0.000 1.168 232 G CA 0.817 45.927 45.100 0.017 0.000 0.771 232 G HN 0.689 nan 8.290 nan 0.000 0.551 236 E N 0.902 121.099 120.200 -0.005 0.000 2.058 236 E HA -0.124 4.226 4.350 -0.000 0.000 0.194 236 E C 2.372 178.971 176.600 -0.002 0.000 0.997 236 E CA 1.988 58.386 56.400 -0.004 0.000 0.801 236 E CB -0.117 29.578 29.700 -0.010 0.000 0.746 236 E HN 0.220 nan 8.360 nan 0.000 0.450 237 V N 1.210 121.119 119.914 -0.007 0.000 2.407 237 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 237 V C 2.463 178.564 176.094 0.013 0.000 1.055 237 V CA 1.784 64.083 62.300 -0.002 0.000 1.049 237 V CB -0.775 31.034 31.823 -0.023 0.000 0.662 237 V HN 0.480 nan 8.190 nan 0.000 0.455 238 A N -1.006 121.818 122.820 0.006 0.000 1.933 238 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 238 A C 2.161 179.762 177.584 0.028 0.000 1.175 238 A CA 1.407 53.457 52.037 0.023 0.000 0.628 238 A CB -0.331 18.677 19.000 0.014 0.000 0.814 238 A HN 0.523 nan 8.150 nan 0.000 0.444 239 Q N -0.782 119.029 119.800 0.018 0.000 2.389 239 Q HA 0.050 4.390 4.340 -0.000 0.000 0.204 239 Q C 1.923 177.932 176.000 0.015 0.000 0.944 239 Q CA 0.627 56.440 55.803 0.016 0.000 0.908 239 Q CB -0.023 28.722 28.738 0.011 0.000 1.002 239 Q HN 0.683 nan 8.270 nan 0.000 0.493 240 R N -0.554 119.955 120.500 0.014 0.000 2.210 240 R HA 0.186 4.526 4.340 -0.000 0.000 0.203 240 R C 0.665 176.973 176.300 0.014 0.000 1.010 240 R CA 0.166 56.272 56.100 0.010 0.000 1.008 240 R CB 0.387 30.690 30.300 0.005 0.000 0.923 240 R HN 0.087 nan 8.270 nan 0.000 0.469 241 L N 0.015 121.256 121.223 0.029 0.000 2.358 241 L HA 0.159 4.499 4.340 -0.000 0.000 0.268 241 L C 0.523 177.414 176.870 0.035 0.000 1.032 241 L CA -0.568 54.294 54.840 0.036 0.000 0.805 241 L CB 1.227 43.333 42.059 0.078 0.000 1.253 241 L HN -0.076 nan 8.230 nan 0.000 0.452 242 D N 0.267 120.683 120.400 0.028 0.000 2.290 242 D HA 0.094 4.734 4.640 -0.000 0.000 0.224 242 D C 0.739 177.070 176.300 0.052 0.000 0.967 242 D CA 0.404 54.421 54.000 0.029 0.000 0.893 242 D CB 0.252 41.059 40.800 0.012 0.000 1.037 242 D HN 0.295 nan 8.370 nan 0.000 0.477 243 I N 1.949 122.554 120.570 0.058 0.000 2.919 243 I HA -0.126 4.044 4.170 -0.000 0.000 0.303 243 I C -0.236 175.973 176.117 0.155 0.000 1.221 243 I CA 0.542 61.903 61.300 0.101 0.000 1.444 243 I CB 0.568 38.612 38.000 0.073 0.000 1.331 243 I HN -0.107 nan 8.210 nan 0.000 0.572 244 T N 7.408 122.074 114.554 0.187 0.000 2.751 244 T HA 0.156 4.506 4.350 -0.000 0.000 0.290 244 T C -0.032 174.821 174.700 0.255 0.000 0.919 244 T CA -0.444 61.769 62.100 0.187 0.000 1.136 244 T CB 0.250 69.216 68.868 0.164 0.000 0.875 244 T HN 0.324 nan 8.240 nan 0.000 0.532 245 V N 4.884 124.905 119.914 0.178 0.000 2.530 245 V HA 0.416 4.536 4.120 -0.000 0.000 0.282 245 V C 0.588 176.750 176.094 0.113 0.000 1.048 245 V CA -0.419 61.968 62.300 0.144 0.000 0.997 245 V CB 1.141 32.991 31.823 0.044 0.000 0.987 245 V HN 1.052 nan 8.190 nan 0.000 0.477 246 S N 4.193 119.981 115.700 0.147 0.000 2.536 246 S HA 0.973 5.443 4.470 -0.000 0.000 0.298 246 S C -0.537 174.093 174.600 0.051 0.000 1.083 246 S CA -0.081 58.175 58.200 0.093 0.000 0.995 246 S CB 2.298 65.564 63.200 0.110 0.000 1.058 246 S HN 1.394 nan 8.310 nan 0.000 0.488 247 A N 0.458 123.282 122.820 0.007 0.000 2.581 247 A HA 0.953 5.273 4.320 -0.000 0.000 0.290 247 A C 0.364 177.920 177.584 -0.046 0.000 1.119 247 A CA -0.316 51.709 52.037 -0.020 0.000 0.670 247 A CB 0.395 19.377 19.000 -0.031 0.000 1.280 247 A HN 2.375 nan 8.150 nan 0.000 0.425 248 G N -0.736 108.016 108.800 -0.080 0.000 2.367 248 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.181 248 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.181 248 G C 0.703 175.486 174.900 -0.195 0.000 1.000 248 G CA 1.104 46.135 45.100 -0.115 0.000 0.693 248 G HN 1.371 nan 8.290 nan 0.000 0.480 249 E N 0.485 120.559 120.200 -0.210 0.000 2.204 249 E HA -0.098 4.252 4.350 -0.000 0.000 0.195 249 E C 1.463 177.787 176.600 -0.460 0.000 0.990 249 E CA 1.225 57.426 56.400 -0.333 0.000 0.821 249 E CB -0.236 29.169 29.700 -0.492 0.000 0.750 249 E HN 0.578 nan 8.360 nan 0.000 0.477 250 Q N 1.103 120.628 119.800 -0.459 0.000 2.225 250 Q HA 0.202 4.542 4.340 -0.000 0.000 0.259 250 Q C -0.761 174.799 176.000 -0.733 0.000 0.872 250 Q CA -0.079 55.330 55.803 -0.656 0.000 1.042 250 Q CB 1.293 29.688 28.738 -0.572 0.000 1.142 250 Q HN 0.028 nan 8.270 nan 0.000 0.463 251 T N -0.061 114.059 114.554 -0.724 0.000 2.807 251 T HA 0.339 4.689 4.350 -0.000 0.000 0.279 251 T C -0.463 173.914 174.700 -0.539 0.000 0.993 251 T CA -0.373 61.458 62.100 -0.449 0.000 0.970 251 T CB 0.563 69.326 68.868 -0.175 0.000 0.950 251 T HN 0.207 nan 8.240 nan 0.000 0.441 252 Y N 0.916 121.236 120.300 0.033 0.000 2.527 252 Y HA 0.292 4.842 4.550 -0.000 0.000 0.247 252 Y C 1.455 177.375 175.900 0.033 0.000 1.138 252 Y CA -0.696 57.421 58.100 0.028 0.000 1.228 252 Y CB 0.673 39.144 38.460 0.020 0.000 1.252 252 Y HN 0.680 nan 8.280 nan 0.000 0.531 253 T N -3.487 111.150 114.554 0.137 0.000 2.896 253 T HA 0.317 4.667 4.350 -0.000 0.000 0.297 253 T C 0.400 175.145 174.700 0.075 0.000 1.108 253 T CA -0.742 61.418 62.100 0.101 0.000 1.004 253 T CB 1.700 70.619 68.868 0.084 0.000 1.159 253 T HN -0.018 nan 8.240 nan 0.000 0.499 254 L N 1.095 122.363 121.223 0.075 0.000 2.046 254 L HA 0.010 4.350 4.340 -0.000 0.000 0.208 254 L C 2.521 179.422 176.870 0.052 0.000 1.077 254 L CA 2.003 56.884 54.840 0.069 0.000 0.747 254 L CB -0.998 41.106 42.059 0.075 0.000 0.896 254 L HN 0.801 nan 8.230 nan 0.000 0.432 255 Q N -0.429 119.401 119.800 0.051 0.000 2.123 255 Q HA 0.013 4.353 4.340 -0.000 0.000 0.199 255 Q C 2.307 178.324 176.000 0.029 0.000 0.966 255 Q CA 1.664 57.491 55.803 0.041 0.000 0.845 255 Q CB -0.646 28.119 28.738 0.045 0.000 0.907 255 Q HN 0.617 nan 8.270 nan 0.000 0.439 256 A N 0.184 123.026 122.820 0.036 0.000 1.930 256 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 256 A C 1.990 179.580 177.584 0.009 0.000 1.175 256 A CA 1.045 53.100 52.037 0.029 0.000 0.627 256 A CB -0.628 18.401 19.000 0.049 0.000 0.815 256 A HN 0.349 nan 8.150 nan 0.000 0.443 257 L N 0.270 121.500 121.223 0.012 0.000 2.012 257 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 257 L C 2.474 179.323 176.870 -0.034 0.000 1.073 257 L CA 2.496 57.337 54.840 0.001 0.000 0.748 257 L CB -0.443 41.636 42.059 0.035 0.000 0.891 257 L HN 0.446 nan 8.230 nan 0.000 0.431 258 K N -0.394 119.981 120.400 -0.041 0.000 2.063 258 K HA -0.221 4.098 4.320 -0.000 0.000 0.208 258 K C 1.642 178.184 176.600 -0.097 0.000 1.048 258 K CA 2.087 58.310 56.287 -0.107 0.000 0.928 258 K CB -0.559 31.910 32.500 -0.052 0.000 0.713 258 K HN 0.384 nan 8.250 nan 0.000 0.442 259 D N 1.216 121.592 120.400 -0.040 0.000 2.144 259 D HA -0.166 4.474 4.640 -0.000 0.000 0.199 259 D C 2.011 178.292 176.300 -0.032 0.000 0.984 259 D CA 0.788 54.773 54.000 -0.026 0.000 0.834 259 D CB -0.220 40.579 40.800 -0.002 0.000 0.955 259 D HN 0.173 nan 8.370 nan 0.000 0.465 260 L N 0.885 122.089 121.223 -0.032 0.000 2.012 260 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 260 L C 2.179 179.024 176.870 -0.042 0.000 1.073 260 L CA 1.351 56.173 54.840 -0.029 0.000 0.748 260 L CB -0.450 41.594 42.059 -0.026 0.000 0.891 260 L HN -0.028 nan 8.230 nan 0.000 0.431 261 I N -1.464 119.059 120.570 -0.078 0.000 2.179 261 I HA -0.293 3.877 4.170 -0.000 0.000 0.242 261 I C 2.200 178.267 176.117 -0.083 0.000 1.088 261 I CA 0.841 62.079 61.300 -0.104 0.000 1.357 261 I CB -0.336 37.527 38.000 -0.228 0.000 1.051 261 I HN 0.225 nan 8.210 nan 0.000 0.409 262 L N 0.626 121.794 121.223 -0.092 0.000 2.127 262 L HA -0.212 4.128 4.340 -0.000 0.000 0.211 262 L C 2.814 179.676 176.870 -0.013 0.000 1.089 262 L CA 2.099 56.917 54.840 -0.037 0.000 0.757 262 L CB -1.035 41.010 42.059 -0.025 0.000 0.899 262 L HN 0.381 nan 8.230 nan 0.000 0.434 263 S N -1.414 114.277 115.700 -0.016 0.000 2.419 263 S HA 0.042 4.512 4.470 -0.000 0.000 0.233 263 S C 1.636 176.234 174.600 -0.002 0.000 1.016 263 S CA 1.068 59.264 58.200 -0.006 0.000 0.974 263 S CB -0.117 63.080 63.200 -0.005 0.000 0.786 263 S HN 0.524 nan 8.310 nan 0.000 0.492 264 G N -0.430 108.368 108.800 -0.004 0.000 2.613 264 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.199 264 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.199 264 G C -0.121 174.783 174.900 0.006 0.000 0.991 264 G CA -0.212 44.891 45.100 0.004 0.000 0.756 264 G HN 0.523 nan 8.290 nan 0.000 0.515 265 V N 3.108 123.021 119.914 -0.001 0.000 2.585 265 V HA 0.538 4.658 4.120 -0.000 0.000 0.296 265 V C 0.724 176.824 176.094 0.011 0.000 1.035 265 V CA -0.019 62.283 62.300 0.003 0.000 1.084 265 V CB 1.042 32.861 31.823 -0.007 0.000 0.953 265 V HN 0.332 nan 8.190 nan 0.000 0.483 269 Q N 2.461 122.177 119.800 -0.140 0.000 2.333 269 Q HA 0.357 4.697 4.340 -0.000 0.000 0.365 269 Q C -2.715 173.201 176.000 -0.140 0.000 0.882 269 Q CA -1.621 54.079 55.803 -0.172 0.000 1.124 269 Q CB 1.626 30.328 28.738 -0.060 0.000 1.345 269 Q HN 0.736 nan 8.270 nan 0.000 0.409 270 P HA -0.029 nan 4.420 nan 0.000 0.270 270 P C -0.559 176.711 177.300 -0.050 0.000 1.223 270 P CA 0.182 63.228 63.100 -0.090 0.000 0.785 270 P CB 0.938 32.635 31.700 -0.005 0.000 0.923 271 D N 1.170 121.577 120.400 0.012 0.000 2.391 271 D HA 0.154 4.794 4.640 -0.000 0.000 0.245 271 D C 1.044 177.400 176.300 0.093 0.000 1.069 271 D CA -0.770 53.284 54.000 0.089 0.000 0.831 271 D CB 1.116 42.042 40.800 0.209 0.000 1.204 271 D HN 0.212 nan 8.370 nan 0.000 0.503 272 I N 3.446 124.063 120.570 0.078 0.000 2.423 272 I HA -0.235 3.935 4.170 -0.000 0.000 0.254 272 I C 1.681 177.860 176.117 0.103 0.000 1.151 272 I CA 1.167 62.518 61.300 0.085 0.000 1.421 272 I CB 0.389 38.424 38.000 0.057 0.000 1.079 272 I HN 0.429 nan 8.210 nan 0.000 0.431 273 V N -3.085 116.896 119.914 0.111 0.000 3.621 273 V HA 0.212 4.332 4.120 -0.000 0.000 0.285 273 V C 0.866 177.033 176.094 0.123 0.000 1.346 273 V CA -0.136 62.233 62.300 0.115 0.000 1.104 273 V CB -0.844 31.043 31.823 0.106 0.000 0.913 273 V HN 0.109 nan 8.190 nan 0.000 0.432 277 G N 0.618 109.497 108.800 0.132 0.000 2.575 277 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.267 277 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.267 277 G C 1.106 176.047 174.900 0.068 0.000 1.264 277 G CA 0.357 45.530 45.100 0.122 0.000 0.935 277 G HN 0.844 nan 8.290 nan 0.000 0.568 278 I N 0.562 121.120 120.570 -0.021 0.000 2.179 278 I HA -0.161 4.009 4.170 -0.000 0.000 0.242 278 I C 3.153 179.199 176.117 -0.118 0.000 1.088 278 I CA 2.384 63.529 61.300 -0.259 0.000 1.357 278 I CB -0.723 36.739 38.000 -0.898 0.000 1.051 278 I HN 0.677 nan 8.210 nan 0.000 0.409 279 T N 0.534 115.188 114.554 0.166 0.000 2.652 279 T HA -0.101 4.249 4.350 -0.000 0.000 0.267 279 T C 1.160 175.968 174.700 0.181 0.000 1.039 279 T CA 1.247 63.536 62.100 0.316 0.000 1.153 279 T CB -0.902 68.266 68.868 0.501 0.000 0.863 279 T HN 0.536 nan 8.240 nan 0.000 0.428 284 C N 1.513 120.818 119.300 0.008 0.000 2.432 284 C HA -0.070 4.390 4.460 -0.000 0.000 0.277 284 C C 2.728 177.567 174.990 -0.252 0.000 1.249 284 C CA 1.604 60.640 59.018 0.030 0.000 1.725 284 C CB -0.956 26.936 27.740 0.254 0.000 2.028 284 C HN 0.689 nan 8.230 nan 0.000 0.477 285 A N 0.579 122.990 122.820 -0.682 0.000 1.908 285 A HA -0.013 4.307 4.320 -0.000 0.000 0.218 285 A C 2.364 179.703 177.584 -0.408 0.000 1.181 285 A CA 2.304 53.684 52.037 -1.095 0.000 0.627 285 A CB -0.944 17.516 19.000 -0.901 0.000 0.818 285 A HN 0.598 nan 8.150 nan 0.000 0.445 286 A N -0.549 122.154 122.820 -0.194 0.000 1.877 286 A HA -0.042 4.278 4.320 -0.000 0.000 0.216 286 A C 2.149 179.750 177.584 0.027 0.000 1.186 286 A CA 1.727 53.744 52.037 -0.034 0.000 0.620 286 A CB -0.695 18.304 19.000 -0.003 0.000 0.822 286 A HN 0.756 nan 8.150 nan 0.000 0.443 287 L N -0.189 121.051 121.223 0.029 0.000 2.079 287 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 287 L C 2.642 179.607 176.870 0.158 0.000 1.081 287 L CA 2.200 57.111 54.840 0.118 0.000 0.752 287 L CB -0.653 41.467 42.059 0.102 0.000 0.896 287 L HN 0.357 nan 8.230 nan 0.000 0.433 288 A N -1.380 121.485 122.820 0.075 0.000 1.877 288 A HA -0.305 4.015 4.320 -0.000 0.000 0.216 288 A C 2.294 179.965 177.584 0.145 0.000 1.186 288 A CA 1.830 53.940 52.037 0.122 0.000 0.620 288 A CB -1.041 18.033 19.000 0.124 0.000 0.822 288 A HN 0.695 nan 8.150 nan 0.000 0.443 289 H N -0.066 118.997 119.070 -0.012 0.000 2.423 289 H HA 0.132 4.688 4.556 -0.000 0.000 0.297 289 H C 2.124 177.457 175.328 0.009 0.000 1.075 289 H CA 1.385 57.429 56.048 -0.006 0.000 1.342 289 H CB -0.263 29.463 29.762 -0.060 0.000 1.395 289 H HN 0.385 nan 8.280 nan 0.000 0.530 290 A N -0.212 122.576 122.820 -0.053 0.000 1.933 290 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 290 A C 1.732 179.176 177.584 -0.232 0.000 1.175 290 A CA 1.676 53.615 52.037 -0.164 0.000 0.628 290 A CB -0.495 18.441 19.000 -0.106 0.000 0.814 290 A HN 0.643 nan 8.150 nan 0.000 0.444 291 H N -1.562 117.483 119.070 -0.042 0.000 2.551 291 H HA 0.243 4.799 4.556 -0.000 0.000 0.271 291 H C 1.445 176.763 175.328 -0.017 0.000 0.984 291 H CA 0.486 56.521 56.048 -0.021 0.000 1.164 291 H CB 0.193 29.958 29.762 0.004 0.000 1.437 291 H HN 0.635 nan 8.280 nan 0.000 0.550 292 G N 1.921 110.757 108.800 0.060 0.000 2.198 292 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.257 292 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.257 292 G C 0.435 175.384 174.900 0.083 0.000 1.042 292 G CA 0.539 45.669 45.100 0.051 0.000 0.791 292 G HN 0.405 nan 8.290 nan 0.000 0.502 293 V N -3.333 116.650 119.914 0.114 0.000 2.732 293 V HA 0.817 4.937 4.120 -0.000 0.000 0.310 293 V C 0.439 176.604 176.094 0.117 0.000 1.053 293 V CA -1.426 60.934 62.300 0.098 0.000 0.957 293 V CB 1.771 33.649 31.823 0.091 0.000 1.018 293 V HN 0.321 nan 8.190 nan 0.000 0.452 294 E N 2.086 122.334 120.200 0.079 0.000 2.392 294 E HA 0.252 4.602 4.350 -0.000 0.000 0.264 294 E C -1.355 175.324 176.600 0.133 0.000 1.024 294 E CA 0.129 56.573 56.400 0.073 0.000 0.903 294 E CB 0.948 30.639 29.700 -0.016 0.000 0.963 294 E HN 0.656 nan 8.360 nan 0.000 0.432 295 F N 3.544 123.477 119.950 -0.029 0.000 2.403 295 F HA 0.320 4.847 4.527 -0.000 0.000 0.355 295 F C -0.994 174.775 175.800 -0.052 0.000 1.119 295 F CA -0.712 57.272 58.000 -0.027 0.000 1.007 295 F CB 0.915 39.912 39.000 -0.006 0.000 1.194 295 F HN 0.114 nan 8.300 nan 0.000 0.443 296 V N 7.620 127.276 119.914 -0.430 0.000 2.564 296 V HA 0.259 4.379 4.120 -0.000 0.000 0.259 296 V C -2.410 173.480 176.094 -0.340 0.000 0.936 296 V CA -1.452 60.654 62.300 -0.323 0.000 0.867 296 V CB 0.795 32.437 31.823 -0.302 0.000 1.076 296 V HN 0.569 nan 8.190 nan 0.000 0.476 297 P HA 0.087 nan 4.420 nan 0.000 0.269 297 P C -0.271 176.977 177.300 -0.087 0.000 1.215 297 P CA 0.135 63.045 63.100 -0.317 0.000 0.780 297 P CB 0.393 31.915 31.700 -0.296 0.000 0.898 298 H N 2.936 121.938 119.070 -0.112 0.000 2.610 298 H HA 0.367 4.922 4.556 -0.000 0.000 0.336 298 H C -0.806 174.503 175.328 -0.033 0.000 1.087 298 H CA 0.101 56.129 56.048 -0.033 0.000 1.405 298 H CB 0.945 30.693 29.762 -0.023 0.000 1.460 298 H HN 0.250 nan 8.280 nan 0.000 0.538 299 Q N 3.042 122.542 119.800 -0.501 0.000 2.364 299 Q HA 0.155 4.495 4.340 -0.000 0.000 0.251 299 Q C -0.661 175.128 176.000 -0.352 0.000 0.927 299 Q CA -0.435 55.180 55.803 -0.314 0.000 0.924 299 Q CB 1.084 29.731 28.738 -0.152 0.000 1.419 299 Q HN 0.810 nan 8.270 nan 0.000 0.427 300 T N -0.430 113.990 114.554 -0.223 0.000 3.043 300 T HA 0.309 4.659 4.350 -0.000 0.000 0.272 300 T C 0.038 174.739 174.700 0.002 0.000 0.990 300 T CA -0.252 61.784 62.100 -0.107 0.000 0.897 300 T CB 0.320 69.157 68.868 -0.051 0.000 1.111 300 T HN 0.389 nan 8.240 nan 0.000 0.529 301 Q N 2.173 121.988 119.800 0.025 0.000 2.241 301 Q HA 0.372 4.712 4.340 -0.000 0.000 0.254 301 Q C -2.197 173.857 176.000 0.090 0.000 0.917 301 Q CA -2.638 53.215 55.803 0.083 0.000 0.919 301 Q CB 1.915 30.716 28.738 0.106 0.000 1.237 301 Q HN 0.129 nan 8.270 nan 0.000 0.434 302 P HA 0.045 nan 4.420 nan 0.000 0.239 302 P C 0.456 177.788 177.300 0.053 0.000 1.188 302 P CA 0.586 63.724 63.100 0.062 0.000 0.794 302 P CB 0.631 32.431 31.700 0.167 0.000 0.937 303 G N -0.137 108.688 108.800 0.040 0.000 2.968 303 G HA2 0.099 4.058 3.960 -0.000 0.000 0.206 303 G HA3 0.099 4.058 3.960 -0.000 0.000 0.206 303 G C 1.237 176.010 174.900 -0.212 0.000 2.051 303 G CA 0.052 44.910 45.100 -0.403 0.000 0.773 303 G HN -0.095 nan 8.290 nan 0.000 0.741 304 V N 1.834 121.581 119.914 -0.277 0.000 2.287 304 V HA -0.106 4.014 4.120 -0.000 0.000 0.248 304 V C 3.162 179.341 176.094 0.142 0.000 1.053 304 V CA 2.547 64.824 62.300 -0.039 0.000 1.027 304 V CB -1.173 30.763 31.823 0.189 0.000 0.646 304 V HN 0.589 nan 8.190 nan 0.000 0.447 305 G N -0.954 107.950 108.800 0.174 0.000 2.446 305 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.217 305 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.217 305 G C 1.416 176.369 174.900 0.087 0.000 1.168 305 G CA 1.401 46.580 45.100 0.132 0.000 0.771 305 G HN 0.693 nan 8.290 nan 0.000 0.551 306 H N -0.146 118.922 119.070 -0.004 0.000 2.319 306 H HA -0.068 4.487 4.556 -0.000 0.000 0.297 306 H C 2.212 177.455 175.328 -0.143 0.000 1.097 306 H CA 1.913 57.877 56.048 -0.141 0.000 1.285 306 H CB -0.415 29.214 29.762 -0.221 0.000 1.368 306 H HN 0.369 nan 8.280 nan 0.000 0.495 307 F N 0.169 119.988 119.950 -0.217 0.000 2.146 307 F HA -0.107 4.421 4.527 0.002 0.000 0.298 307 F C 2.825 178.601 175.800 -0.039 0.000 1.096 307 F CA 0.987 58.886 58.000 -0.170 0.000 1.275 307 F CB -0.552 38.430 39.000 -0.031 0.000 1.008 307 F HN 0.374 nan 8.300 nan 0.000 0.480 308 A N -0.006 122.904 122.820 0.151 0.000 1.902 308 A HA -0.266 4.054 4.320 -0.000 0.000 0.217 308 A C 1.918 179.502 177.584 -0.001 0.000 1.181 308 A CA 2.122 54.209 52.037 0.083 0.000 0.623 308 A CB -1.026 18.012 19.000 0.064 0.000 0.818 308 A HN 0.427 nan 8.150 nan 0.000 0.443 309 N N 0.587 119.237 118.700 -0.083 0.000 2.069 309 N HA -0.157 4.582 4.740 -0.000 0.000 0.191 309 N C 1.649 177.047 175.510 -0.188 0.000 1.031 309 N CA 2.094 55.065 53.050 -0.132 0.000 0.852 309 N CB -0.467 37.914 38.487 -0.177 0.000 1.018 309 N HN 0.666 nan 8.380 nan 0.000 0.423 310 I N -2.855 117.499 120.570 -0.360 0.000 2.546 310 I HA -0.119 4.051 4.170 -0.000 0.000 0.255 310 I C 1.721 177.677 176.117 -0.268 0.000 1.163 310 I CA 1.097 62.167 61.300 -0.383 0.000 1.457 310 I CB -0.590 37.034 38.000 -0.627 0.000 1.092 310 I HN 0.149 nan 8.210 nan 0.000 0.434 311 H N 1.587 120.562 119.070 -0.158 0.000 2.319 311 H HA -0.092 4.463 4.556 -0.000 0.000 0.299 311 H C 2.628 177.925 175.328 -0.052 0.000 1.092 311 H CA 2.176 58.189 56.048 -0.058 0.000 1.302 311 H CB -0.047 29.704 29.762 -0.018 0.000 1.373 311 H HN 0.316 nan 8.280 nan 0.000 0.497 312 V N 1.223 121.165 119.914 0.046 0.000 2.343 312 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 312 V C 2.793 178.920 176.094 0.054 0.000 1.051 312 V CA 1.309 63.626 62.300 0.029 0.000 1.036 312 V CB -0.531 31.317 31.823 0.042 0.000 0.654 312 V HN 0.255 nan 8.190 nan 0.000 0.451 313 L N 0.698 121.937 121.223 0.027 0.000 2.291 313 L HA -0.099 4.241 4.340 -0.000 0.000 0.214 313 L C 2.643 179.529 176.870 0.025 0.000 1.120 313 L CA 1.408 56.271 54.840 0.038 0.000 0.799 313 L CB -0.544 41.512 42.059 -0.005 0.000 0.925 313 L HN 0.554 nan 8.230 nan 0.000 0.446 314 S N -1.264 114.420 115.700 -0.026 0.000 2.442 314 S HA -0.166 4.304 4.470 -0.000 0.000 0.236 314 S C 1.832 176.497 174.600 0.108 0.000 1.007 314 S CA 1.407 59.582 58.200 -0.041 0.000 0.965 314 S CB -0.650 62.406 63.200 -0.240 0.000 0.773 314 S HN 0.560 nan 8.310 nan 0.000 0.504 315 T N -1.266 113.374 114.554 0.144 0.000 3.086 315 T HA 0.403 4.753 4.350 -0.000 0.000 0.250 315 T C 0.400 175.291 174.700 0.319 0.000 1.074 315 T CA -0.441 61.801 62.100 0.238 0.000 0.988 315 T CB -0.301 68.639 68.868 0.121 0.000 0.988 315 T HN 0.333 nan 8.240 nan 0.000 0.530 321 K N 1.948 122.277 120.400 -0.118 0.000 2.395 321 K HA 0.743 5.063 4.320 -0.000 0.000 0.247 321 K C -2.949 173.622 176.600 -0.048 0.000 0.973 321 K CA -1.877 54.310 56.287 -0.167 0.000 0.828 321 K CB 1.814 34.064 32.500 -0.418 0.000 1.272 321 K HN 0.060 nan 8.250 nan 0.000 0.439 322 P HA 0.187 nan 4.420 nan 0.000 0.286 322 P C -0.519 176.905 177.300 0.206 0.000 1.293 322 P CA -0.682 62.498 63.100 0.133 0.000 0.770 322 P CB 0.414 32.219 31.700 0.175 0.000 1.206 323 V N 0.240 120.229 119.914 0.126 0.000 2.530 323 V HA 0.063 4.183 4.120 -0.000 0.000 0.282 323 V C 0.745 176.762 176.094 -0.129 0.000 1.048 323 V CA -0.254 62.091 62.300 0.075 0.000 0.997 323 V CB 0.158 32.104 31.823 0.205 0.000 0.987 323 V HN 0.513 nan 8.190 nan 0.000 0.477 324 E N 3.552 123.540 120.200 -0.352 0.000 2.415 324 E HA 0.184 4.534 4.350 -0.000 0.000 0.263 324 E C -0.957 175.409 176.600 -0.391 0.000 0.995 324 E CA -0.467 55.451 56.400 -0.804 0.000 0.915 324 E CB 0.723 30.129 29.700 -0.490 0.000 0.951 324 E HN 0.494 nan 8.360 nan 0.000 0.449 325 L N 5.185 126.165 121.223 -0.406 0.000 2.353 325 L HA 0.511 4.851 4.340 -0.000 0.000 0.270 325 L C -0.655 176.159 176.870 -0.094 0.000 1.003 325 L CA -0.213 54.528 54.840 -0.166 0.000 0.862 325 L CB 0.840 42.818 42.059 -0.136 0.000 1.221 325 L HN 0.612 nan 8.230 nan 0.000 0.430 326 A N 3.146 125.952 122.820 -0.022 0.000 2.240 326 A HA 0.540 4.860 4.320 -0.000 0.000 0.292 326 A C -0.366 177.327 177.584 0.182 0.000 1.121 326 A CA -0.544 51.524 52.037 0.051 0.000 0.851 326 A CB 0.122 19.128 19.000 0.010 0.000 1.167 326 A HN 0.752 nan 8.150 nan 0.000 0.503 327 D N 0.029 120.509 120.400 0.134 0.000 2.423 327 D HA 0.382 5.022 4.640 -0.000 0.000 0.238 327 D C 0.006 176.364 176.300 0.097 0.000 1.142 327 D CA 0.667 54.739 54.000 0.119 0.000 0.884 327 D CB 0.089 40.924 40.800 0.058 0.000 1.199 327 D HN 0.518 nan 8.370 nan 0.000 0.438 328 R N 0.476 120.976 120.500 0.000 0.000 3.525 328 R HA -0.179 4.161 4.340 -0.000 0.000 0.276 328 R C 0.750 177.008 176.300 -0.071 0.000 1.116 328 R CA 0.494 56.530 56.100 -0.107 0.000 0.745 328 R CB -1.863 28.407 30.300 -0.051 0.000 1.185 328 R HN 0.752 nan 8.270 nan 0.000 0.454 329 W N 1.341 122.643 121.300 0.004 0.000 2.421 329 W HA -0.182 4.479 4.660 0.000 0.000 0.270 329 W C 1.222 177.751 176.519 0.018 0.000 1.233 329 W CA 1.285 58.631 57.345 0.003 0.000 1.226 329 W CB -0.709 28.744 29.460 -0.013 0.000 1.121 329 W HN 0.312 nan 8.180 nan 0.000 0.579 330 D N 2.544 122.647 120.400 -0.496 0.000 2.280 330 D HA -0.308 4.332 4.640 -0.000 0.000 0.206 330 D C 1.869 178.116 176.300 -0.089 0.000 0.988 330 D CA 1.935 55.716 54.000 -0.364 0.000 0.886 330 D CB -0.795 39.702 40.800 -0.505 0.000 0.914 330 D HN 0.441 nan 8.370 nan 0.000 0.473 331 R N 0.734 121.214 120.500 -0.033 0.000 2.357 331 R HA 0.059 4.399 4.340 -0.000 0.000 0.202 331 R C 2.178 178.541 176.300 0.105 0.000 1.047 331 R CA 0.994 57.110 56.100 0.025 0.000 1.034 331 R CB -0.808 29.509 30.300 0.029 0.000 0.875 331 R HN 0.172 nan 8.270 nan 0.000 0.473 332 G N 1.363 110.265 108.800 0.169 0.000 2.432 332 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.219 332 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.219 332 G C 0.470 175.506 174.900 0.227 0.000 1.135 332 G CA 0.050 45.322 45.100 0.287 0.000 0.767 332 G HN 0.280 nan 8.290 nan 0.000 0.550 333 R N 0.344 120.917 120.500 0.121 0.000 2.404 333 R HA 0.310 4.649 4.340 -0.000 0.000 0.291 333 R C -1.821 174.479 176.300 0.000 0.000 1.025 333 R CA -1.589 54.543 56.100 0.054 0.000 0.991 333 R CB 1.399 31.728 30.300 0.048 0.000 1.053 333 R HN 0.031 nan 8.270 nan 0.000 0.479 334 P HA 0.056 nan 4.420 nan 0.000 0.267 334 P C 0.871 178.085 177.300 -0.144 0.000 1.289 334 P CA 0.122 63.186 63.100 -0.059 0.000 0.866 334 P CB 0.390 32.057 31.700 -0.055 0.000 1.309 335 V N -0.578 119.187 119.914 -0.247 0.000 2.469 335 V HA -0.141 3.978 4.120 -0.000 0.000 0.251 335 V C 0.929 176.582 176.094 -0.736 0.000 1.064 335 V CA 1.683 63.655 62.300 -0.546 0.000 1.066 335 V CB -0.980 30.398 31.823 -0.741 0.000 0.667 335 V HN -0.041 nan 8.190 nan 0.000 0.461 336 F N -1.207 118.645 119.950 -0.163 0.000 2.508 336 F HA 0.541 5.071 4.527 0.005 0.000 0.325 336 F C 1.178 176.919 175.800 -0.098 0.000 1.090 336 F CA -1.033 56.855 58.000 -0.186 0.000 0.945 336 F CB 1.356 40.242 39.000 -0.190 0.000 1.156 336 F HN -0.332 nan 8.300 nan 0.000 0.463 337 R N 0.820 121.382 120.500 0.104 0.000 2.173 337 R HA 0.044 4.384 4.340 -0.000 0.000 0.208 337 R C 0.150 176.507 176.300 0.095 0.000 1.035 337 R CA 0.762 56.902 56.100 0.066 0.000 1.004 337 R CB -0.020 30.298 30.300 0.030 0.000 0.917 337 R HN 0.613 nan 8.270 nan 0.000 0.462 338 N N 0.461 119.224 118.700 0.106 0.000 2.610 338 N HA 0.147 4.887 4.740 -0.000 0.000 0.307 338 N C -2.743 172.913 175.510 0.244 0.000 1.813 338 N CA -1.587 51.559 53.050 0.160 0.000 0.901 338 N CB 0.496 39.088 38.487 0.176 0.000 1.354 338 N HN -0.045 nan 8.380 nan 0.000 0.491 339 P HA 0.208 nan 4.420 nan 0.000 0.286 339 P C -0.042 177.347 177.300 0.149 0.000 1.293 339 P CA -0.330 62.899 63.100 0.215 0.000 0.770 339 P CB 0.557 32.378 31.700 0.201 0.000 1.206 340 A N 0.412 123.169 122.820 -0.106 0.000 2.567 340 A HA 0.096 4.416 4.320 -0.000 0.000 0.240 340 A C 0.403 177.909 177.584 -0.128 0.000 1.053 340 A CA 0.712 52.428 52.037 -0.535 0.000 0.755 340 A CB -0.695 17.601 19.000 -1.174 0.000 0.978 340 A HN 0.511 nan 8.150 nan 0.000 0.507 341 E N 2.805 122.979 120.200 -0.044 0.000 2.454 341 E HA 0.220 4.570 4.350 -0.000 0.000 0.315 341 E C -2.948 173.581 176.600 -0.119 0.000 0.907 341 E CA -1.267 55.066 56.400 -0.111 0.000 0.797 341 E CB 2.095 31.856 29.700 0.101 0.000 1.396 341 E HN 0.587 nan 8.360 nan 0.000 0.389 342 P HA 0.168 nan 4.420 nan 0.000 0.276 342 P C -0.334 176.831 177.300 -0.225 0.000 1.235 342 P CA -0.294 62.519 63.100 -0.480 0.000 0.772 342 P CB 1.027 32.331 31.700 -0.661 0.000 0.871 343 V N 3.115 122.939 119.914 -0.149 0.000 2.540 343 V HA 0.185 4.305 4.120 -0.000 0.000 0.302 343 V C 0.380 176.450 176.094 -0.040 0.000 1.035 343 V CA -0.533 61.730 62.300 -0.063 0.000 0.873 343 V CB 1.215 33.026 31.823 -0.020 0.000 0.992 343 V HN 0.625 nan 8.190 nan 0.000 0.428 344 D N 3.709 124.096 120.400 -0.021 0.000 2.701 344 D HA -0.211 4.429 4.640 -0.000 0.000 0.235 344 D C 1.348 177.695 176.300 0.079 0.000 1.155 344 D CA 1.576 55.588 54.000 0.021 0.000 0.649 344 D CB -0.900 39.913 40.800 0.022 0.000 1.050 344 D HN 1.513 nan 8.370 nan 0.000 0.425 345 G N -0.380 108.375 108.800 -0.075 0.000 2.166 345 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.260 345 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.260 345 G C 0.033 174.648 174.900 -0.475 0.000 0.986 345 G CA 0.938 45.897 45.100 -0.235 0.000 0.683 345 G HN 0.691 nan 8.290 nan 0.000 0.527 346 H N -1.702 117.166 119.070 -0.336 0.000 2.768 346 H HA 0.663 5.219 4.556 -0.000 0.000 0.371 346 H C -0.674 174.415 175.328 -0.398 0.000 1.151 346 H CA -0.793 55.053 56.048 -0.337 0.000 1.165 346 H CB 1.049 30.714 29.762 -0.163 0.000 1.722 346 H HN 0.055 nan 8.280 nan 0.000 0.543 347 F N 1.110 121.055 119.950 -0.007 0.000 2.408 347 F HA 0.511 5.038 4.527 0.000 0.000 0.344 347 F C 0.438 176.201 175.800 -0.062 0.000 1.112 347 F CA -0.865 57.099 58.000 -0.060 0.000 1.096 347 F CB 1.112 40.074 39.000 -0.063 0.000 1.129 347 F HN 0.557 nan 8.300 nan 0.000 0.486 348 A N 4.815 127.700 122.820 0.109 0.000 2.294 348 A HA 0.531 4.851 4.320 -0.000 0.000 0.316 348 A C -0.778 176.775 177.584 -0.052 0.000 1.359 348 A CA -0.627 51.419 52.037 0.014 0.000 0.956 348 A CB -0.021 18.987 19.000 0.014 0.000 1.155 348 A HN 0.679 nan 8.150 nan 0.000 0.544 349 L N 3.590 124.738 121.223 -0.125 0.000 2.410 349 L HA 0.543 4.883 4.340 -0.000 0.000 0.273 349 L C 0.744 177.560 176.870 -0.091 0.000 1.144 349 L CA 0.653 55.365 54.840 -0.213 0.000 0.863 349 L CB 0.517 42.351 42.059 -0.375 0.000 1.140 349 L HN 0.643 nan 8.230 nan 0.000 0.463 350 G N 2.796 111.598 108.800 0.004 0.000 2.552 350 G HA2 0.388 4.348 3.960 -0.000 0.000 0.318 350 G HA3 0.388 4.348 3.960 -0.000 0.000 0.318 350 G C -0.484 174.551 174.900 0.224 0.000 1.240 350 G CA -0.448 44.718 45.100 0.109 0.000 1.002 350 G HN 0.631 nan 8.290 nan 0.000 0.493 351 D N -0.041 120.484 120.400 0.207 0.000 2.559 351 D HA 0.361 5.001 4.640 -0.000 0.000 0.234 351 D C 1.095 177.481 176.300 0.144 0.000 1.226 351 D CA -0.196 53.931 54.000 0.212 0.000 0.830 351 D CB 0.659 41.554 40.800 0.158 0.000 1.028 351 D HN 0.517 nan 8.370 nan 0.000 0.492 352 A N 1.637 124.556 122.820 0.165 0.000 2.445 352 A HA 0.392 4.712 4.320 -0.000 0.000 0.242 352 A C -2.190 175.462 177.584 0.113 0.000 1.075 352 A CA -0.798 51.315 52.037 0.127 0.000 0.777 352 A CB -0.021 19.061 19.000 0.136 0.000 1.013 352 A HN -0.063 nan 8.150 nan 0.000 0.493 353 P HA 0.322 nan 4.420 nan 0.000 0.267 353 P C 1.050 178.385 177.300 0.059 0.000 1.200 353 P CA 1.733 64.862 63.100 0.048 0.000 0.772 353 P CB 0.443 32.163 31.700 0.034 0.000 0.855 354 G N 1.434 110.255 108.800 0.035 0.000 2.528 354 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.262 354 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.262 354 G C 0.824 175.717 174.900 -0.012 0.000 1.200 354 G CA 0.161 45.277 45.100 0.027 0.000 0.951 354 G HN 0.469 nan 8.290 nan 0.000 0.566 355 L N 1.472 122.717 121.223 0.037 0.000 2.093 355 L HA 0.243 4.583 4.340 -0.000 0.000 0.208 355 L C 2.686 179.760 176.870 0.341 0.000 1.085 355 L CA 1.760 56.672 54.840 0.119 0.000 0.755 355 L CB -0.688 41.433 42.059 0.104 0.000 0.904 355 L HN 2.190 nan 8.230 nan 0.000 0.435 356 G N 0.437 109.345 108.800 0.181 0.000 2.143 356 G HA2 -0.311 3.648 3.960 -0.000 0.000 0.249 356 G HA3 -0.311 3.648 3.960 -0.000 0.000 0.249 356 G C 0.074 174.937 174.900 -0.061 0.000 0.981 356 G CA 0.192 45.399 45.100 0.179 0.000 0.665 356 G HN 0.252 nan 8.290 nan 0.000 0.528 357 I N 1.614 121.975 120.570 -0.349 0.000 2.441 357 I HA 0.531 4.701 4.170 -0.000 0.000 0.287 357 I C 0.642 176.566 176.117 -0.321 0.000 1.049 357 I CA -0.731 60.120 61.300 -0.748 0.000 1.381 357 I CB 1.324 38.758 38.000 -0.944 0.000 1.409 357 I HN 0.468 nan 8.210 nan 0.000 0.523 358 V N 6.708 126.475 119.914 -0.245 0.000 2.384 358 V HA 0.602 4.722 4.120 -0.000 0.000 0.287 358 V C -0.260 175.799 176.094 -0.058 0.000 1.020 358 V CA -0.686 61.558 62.300 -0.093 0.000 0.850 358 V CB 0.998 32.804 31.823 -0.028 0.000 0.987 358 V HN 0.445 nan 8.190 nan 0.000 0.436 359 V N 3.446 123.287 119.914 -0.122 0.000 2.472 359 V HA 0.393 4.513 4.120 -0.000 0.000 0.290 359 V C 0.035 176.030 176.094 -0.165 0.000 1.037 359 V CA -0.240 61.909 62.300 -0.252 0.000 0.908 359 V CB 1.707 33.198 31.823 -0.554 0.000 0.985 359 V HN 1.001 nan 8.190 nan 0.000 0.454 360 D N 2.970 123.244 120.400 -0.210 0.000 2.411 360 D HA 0.176 4.816 4.640 -0.000 0.000 0.225 360 D C 0.891 177.110 176.300 -0.135 0.000 1.156 360 D CA -0.183 53.736 54.000 -0.135 0.000 0.874 360 D CB 1.424 42.147 40.800 -0.128 0.000 1.034 360 D HN 0.587 nan 8.370 nan 0.000 0.502 361 E N 1.870 122.032 120.200 -0.062 0.000 2.153 361 E HA -0.171 4.178 4.350 -0.000 0.000 0.194 361 E C 1.103 177.685 176.600 -0.029 0.000 0.988 361 E CA 0.967 57.356 56.400 -0.019 0.000 0.811 361 E CB 0.194 29.914 29.700 0.033 0.000 0.746 361 E HN 0.488 nan 8.360 nan 0.000 0.466 362 D N 0.215 120.594 120.400 -0.035 0.000 2.078 362 D HA -0.165 4.475 4.640 -0.000 0.000 0.193 362 D C 1.761 178.035 176.300 -0.045 0.000 0.990 362 D CA 1.070 55.052 54.000 -0.029 0.000 0.827 362 D CB 0.067 40.852 40.800 -0.025 0.000 0.975 362 D HN 0.010 nan 8.370 nan 0.000 0.451 363 E N -0.018 120.140 120.200 -0.070 0.000 2.058 363 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 363 E C 2.287 178.828 176.600 -0.097 0.000 0.997 363 E CA 0.448 56.797 56.400 -0.086 0.000 0.801 363 E CB -0.592 29.040 29.700 -0.114 0.000 0.746 363 E HN 0.303 nan 8.360 nan 0.000 0.450 364 L N 1.022 122.165 121.223 -0.134 0.000 1.971 364 L HA -0.227 4.113 4.340 -0.000 0.000 0.215 364 L C 2.341 179.190 176.870 -0.035 0.000 1.072 364 L CA 2.518 57.285 54.840 -0.122 0.000 0.758 364 L CB -0.725 41.244 42.059 -0.150 0.000 0.889 364 L HN 0.088 nan 8.230 nan 0.000 0.433 365 A N -0.995 121.817 122.820 -0.013 0.000 1.948 365 A HA -0.288 4.032 4.320 -0.000 0.000 0.220 365 A C 2.472 180.058 177.584 0.003 0.000 1.177 365 A CA 2.416 54.459 52.037 0.010 0.000 0.636 365 A CB -1.241 17.765 19.000 0.011 0.000 0.815 365 A HN 0.709 nan 8.150 nan 0.000 0.449 366 S N -1.340 114.353 115.700 -0.011 0.000 2.489 366 S HA 0.012 4.482 4.470 -0.000 0.000 0.228 366 S C 1.716 176.310 174.600 -0.009 0.000 0.995 366 S CA 0.937 59.131 58.200 -0.010 0.000 0.934 366 S CB -0.170 63.020 63.200 -0.017 0.000 0.771 366 S HN 0.596 nan 8.310 nan 0.000 0.522 367 R N 0.403 120.896 120.500 -0.013 0.000 2.335 367 R HA 0.476 4.816 4.340 -0.000 0.000 0.210 367 R C 0.404 176.715 176.300 0.019 0.000 0.892 367 R CA 0.468 56.564 56.100 -0.006 0.000 1.048 367 R CB 0.578 30.861 30.300 -0.028 0.000 1.067 367 R HN 0.423 nan 8.270 nan 0.000 0.524 368 A N 0.798 123.636 122.820 0.030 0.000 2.301 368 A HA 0.507 4.827 4.320 -0.000 0.000 0.312 368 A C -0.510 177.105 177.584 0.053 0.000 1.182 368 A CA -0.204 51.870 52.037 0.061 0.000 0.826 368 A CB 1.021 20.072 19.000 0.084 0.000 1.134 368 A HN 0.012 nan 8.150 nan 0.000 0.501 369 T N 2.232 116.822 114.554 0.059 0.000 2.791 369 T HA 0.301 4.651 4.350 -0.000 0.000 0.288 369 T C -0.228 174.506 174.700 0.057 0.000 0.999 369 T CA -0.318 61.810 62.100 0.047 0.000 0.952 369 T CB 0.962 69.852 68.868 0.036 0.000 0.938 369 T HN 0.745 nan 8.240 nan 0.000 0.444 370 E N 3.564 123.794 120.200 0.050 0.000 2.324 370 E HA 0.133 4.483 4.350 -0.000 0.000 0.271 370 E C -0.267 176.357 176.600 0.040 0.000 1.028 370 E CA -0.505 55.926 56.400 0.051 0.000 0.890 370 E CB 0.438 30.162 29.700 0.041 0.000 1.004 370 E HN 0.406 nan 8.360 nan 0.000 0.431 371 I N 5.581 126.177 120.570 0.043 0.000 2.301 371 I HA 0.090 4.260 4.170 -0.000 0.000 0.292 371 I C 0.663 176.797 176.117 0.029 0.000 1.046 371 I CA -0.026 61.294 61.300 0.033 0.000 1.282 371 I CB 0.109 38.129 38.000 0.033 0.000 1.409 371 I HN 0.539 nan 8.210 nan 0.000 0.484 372 T N 2.966 117.534 114.554 0.023 0.000 2.927 372 T HA 0.593 4.943 4.350 -0.000 0.000 0.286 372 T C -0.017 174.693 174.700 0.017 0.000 1.040 372 T CA -0.783 61.328 62.100 0.019 0.000 1.010 372 T CB 1.867 70.745 68.868 0.017 0.000 1.177 372 T HN 0.116 nan 8.240 nan 0.000 0.546 373 V N 1.605 121.528 119.914 0.015 0.000 2.446 373 V HA 0.490 4.610 4.120 -0.000 0.000 0.276 373 V C 1.555 177.656 176.094 0.011 0.000 1.030 373 V CA 0.937 63.245 62.300 0.014 0.000 1.033 373 V CB -0.441 31.390 31.823 0.014 0.000 0.993 373 V HN 1.486 nan 8.190 nan 0.000 0.477 374 G N 3.864 112.670 108.800 0.010 0.000 2.154 374 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.186 374 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.186 374 G C 0.336 175.241 174.900 0.008 0.000 1.000 374 G CA 0.105 45.210 45.100 0.008 0.000 0.664 374 G HN 0.669 nan 8.290 nan 0.000 0.513 375 R N 0.000 120.506 120.500 0.009 0.000 2.786 375 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 375 R CA 0.000 56.106 56.100 0.009 0.000 0.921 375 R CB 0.000 30.307 30.300 0.012 0.000 0.687 375 R HN 0.000 nan 8.270 nan 0.000 0.535