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 1lon_1_A DATA FIRST_RESID 27 DATA SEQUENCE AATGSRVTVV LGAQWGDEGK GKVVDLLATD ADIVSRCQGG NNAGHTVVVD DATA SEQUENCE GKEYDFHLLP SGIINTKAVS FIGNGVVIHL PGLFEEAEKN EKKGLKDWEK DATA SEQUENCE RLIISDRAHL VFDFHQAVDG LQEVQRQAQE GKNIGTTKKG IGPTYSSKAA DATA SEQUENCE RTGLRICDLL SDFDEFSARF KNLAHQHQSM FPTLEIDVEG QLKRLKGFAE DATA SEQUENCE RIRPMVRDGV YFMYEALHGP PKKVLVEGAN AALLDIDFGT YPFVTSSNCT DATA SEQUENCE VGGVCTGLGI PPQNIGDVYG VVKAYTTRVG IGAFPTEQIN EIGDLLQNRG DATA SEQUENCE HEWGVTTGRK RRCGWLDLMI LRYAHMVNGF TALALTKLDI LDVLSEIKVG DATA SEQUENCE ISYKLNGKRI PYFPANQEIL QKVEVEYETL PGWKADTTGA RKWEDLPPQA DATA SEQUENCE QSYVRFVENH MGVAVKWVGV GKSRESMIQL F 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 27 A HA 0.000 nan 4.320 nan 0.000 0.244 27 A C 0.000 177.552 177.584 -0.053 0.000 1.274 27 A CA 0.000 52.001 52.037 -0.059 0.000 0.836 27 A CB 0.000 18.972 19.000 -0.046 0.000 0.831 28 A N -0.092 122.717 122.820 -0.019 0.000 1.902 28 A HA -0.058 4.263 4.320 0.002 0.000 0.217 28 A C 2.289 179.907 177.584 0.057 0.000 1.181 28 A CA 2.878 54.928 52.037 0.022 0.000 0.623 28 A CB -1.162 17.854 19.000 0.027 0.000 0.818 28 A HN 1.052 nan 8.150 nan 0.000 0.443 29 T N -1.839 112.719 114.554 0.006 0.000 2.788 29 T HA 0.320 4.671 4.350 0.002 0.000 0.268 29 T C 1.001 175.536 174.700 -0.275 0.000 1.044 29 T CA 2.222 64.321 62.100 -0.001 0.000 1.139 29 T CB -0.585 68.267 68.868 -0.027 0.000 0.867 29 T HN 1.960 nan 8.240 nan 0.000 0.454 30 G N 0.207 108.796 108.800 -0.353 0.000 2.371 30 G HA2 0.190 4.151 3.960 0.002 0.000 0.663 30 G HA3 0.190 4.151 3.960 0.002 0.000 0.663 30 G C -0.322 174.371 174.900 -0.345 0.000 1.311 30 G CA -0.181 44.563 45.100 -0.592 0.000 0.985 30 G HN 1.063 nan 8.290 nan 0.000 0.566 31 S N -0.776 114.729 115.700 -0.325 0.000 2.624 31 S HA 0.760 5.232 4.470 0.002 0.000 0.263 31 S C 0.266 174.757 174.600 -0.181 0.000 1.287 31 S CA -0.291 57.785 58.200 -0.206 0.000 0.990 31 S CB 1.268 64.361 63.200 -0.178 0.000 0.950 31 S HN 0.820 nan 8.310 nan 0.000 0.561 32 R N 0.472 120.897 120.500 -0.125 0.000 2.445 32 R HA 0.567 4.908 4.340 0.002 0.000 0.308 32 R C -0.273 175.977 176.300 -0.083 0.000 0.961 32 R CA -0.945 55.094 56.100 -0.101 0.000 0.862 32 R CB 1.592 31.843 30.300 -0.083 0.000 1.144 32 R HN 0.676 nan 8.270 nan 0.000 0.447 33 V N -0.072 119.797 119.914 -0.075 0.000 3.003 33 V HA 0.382 4.503 4.120 0.002 0.000 0.305 33 V C 0.072 176.134 176.094 -0.053 0.000 1.078 33 V CA -0.182 62.085 62.300 -0.055 0.000 1.083 33 V CB 1.518 33.319 31.823 -0.038 0.000 1.039 33 V HN 0.654 nan 8.190 nan 0.000 0.481 34 T N 3.369 117.903 114.554 -0.034 0.000 2.829 34 T HA 0.668 5.019 4.350 0.002 0.000 0.282 34 T C -0.366 174.316 174.700 -0.030 0.000 0.990 34 T CA -0.330 61.739 62.100 -0.051 0.000 1.028 34 T CB 1.400 70.284 68.868 0.027 0.000 0.951 34 T HN 0.766 nan 8.240 nan 0.000 0.460 35 V N 3.092 122.962 119.914 -0.073 0.000 2.604 35 V HA 0.551 4.672 4.120 0.002 0.000 0.305 35 V C -0.443 175.681 176.094 0.050 0.000 1.043 35 V CA -0.836 61.459 62.300 -0.008 0.000 0.888 35 V CB 2.117 33.931 31.823 -0.015 0.000 0.995 35 V HN 0.674 nan 8.190 nan 0.000 0.429 36 V N 5.989 125.951 119.914 0.080 0.000 2.378 36 V HA 0.542 4.663 4.120 0.002 0.000 0.288 36 V C -0.367 175.769 176.094 0.070 0.000 1.016 36 V CA -0.276 62.085 62.300 0.102 0.000 0.840 36 V CB 1.392 33.237 31.823 0.038 0.000 0.994 36 V HN 0.642 nan 8.190 nan 0.000 0.431 37 L N 3.482 124.772 121.223 0.111 0.000 2.341 37 L HA 0.787 5.129 4.340 0.002 0.000 0.267 37 L C 0.729 177.649 176.870 0.083 0.000 1.009 37 L CA -0.726 54.184 54.840 0.117 0.000 0.819 37 L CB 2.064 44.248 42.059 0.207 0.000 1.323 37 L HN 0.691 nan 8.230 nan 0.000 0.425 38 G N 0.098 108.934 108.800 0.060 0.000 2.353 38 G HA2 0.452 4.413 3.960 0.002 0.000 0.284 38 G HA3 0.452 4.413 3.960 0.002 0.000 0.284 38 G C 0.432 175.368 174.900 0.059 0.000 1.172 38 G CA 0.104 45.217 45.100 0.022 0.000 0.854 38 G HN 0.816 nan 8.290 nan 0.000 0.485 39 A N 2.133 124.956 122.820 0.005 0.000 2.308 39 A HA 0.295 4.616 4.320 0.002 0.000 0.217 39 A C 1.370 178.922 177.584 -0.053 0.000 1.216 39 A CA 0.622 52.690 52.037 0.051 0.000 0.864 39 A CB 0.199 19.143 19.000 -0.093 0.000 0.902 39 A HN 0.674 nan 8.150 nan 0.000 0.499 40 Q N -2.264 117.478 119.800 -0.096 0.000 3.074 40 Q HA 0.254 4.595 4.340 0.002 0.000 0.208 40 Q C -0.199 175.643 176.000 -0.262 0.000 1.167 40 Q CA -0.600 55.071 55.803 -0.220 0.000 0.323 40 Q CB 0.388 29.072 28.738 -0.090 0.000 5.787 40 Q HN 0.620 nan 8.270 nan 0.000 0.307 41 W N 1.241 122.527 121.300 -0.024 0.000 2.570 41 W HA 0.480 5.141 4.660 0.001 0.000 0.410 41 W C -0.029 176.485 176.519 -0.009 0.000 0.889 41 W CA 0.680 58.011 57.345 -0.023 0.000 2.386 41 W CB 0.452 29.854 29.460 -0.096 0.000 1.228 41 W HN 0.751 nan 8.180 nan 0.000 0.692 42 G N 1.414 110.309 108.800 0.159 0.000 2.712 42 G HA2 -0.212 3.749 3.960 0.002 0.000 0.683 42 G HA3 -0.212 3.749 3.960 0.002 0.000 0.683 42 G C 0.031 174.977 174.900 0.076 0.000 1.320 42 G CA -0.452 44.719 45.100 0.118 0.000 0.847 42 G HN 0.156 nan 8.290 nan 0.000 0.553 43 D N -0.842 119.593 120.400 0.059 0.000 2.751 43 D HA -0.158 4.484 4.640 0.002 0.000 0.233 43 D C 1.117 177.399 176.300 -0.029 0.000 1.149 43 D CA 1.686 55.699 54.000 0.021 0.000 0.682 43 D CB -0.773 40.047 40.800 0.034 0.000 1.068 43 D HN 0.752 nan 8.370 nan 0.000 0.429 44 E N -0.299 119.871 120.200 -0.049 0.000 2.371 44 E HA 0.281 4.633 4.350 0.002 0.000 0.194 44 E C 1.796 178.337 176.600 -0.097 0.000 1.012 44 E CA 0.889 57.241 56.400 -0.081 0.000 0.860 44 E CB 0.306 29.960 29.700 -0.076 0.000 0.811 44 E HN 0.497 nan 8.360 nan 0.000 0.502 45 G N 0.599 109.334 108.800 -0.107 0.000 2.148 45 G HA2 -0.209 3.752 3.960 0.002 0.000 0.120 45 G HA3 -0.209 3.752 3.960 0.002 0.000 0.120 45 G C 0.681 175.484 174.900 -0.161 0.000 1.034 45 G CA 0.059 45.087 45.100 -0.119 0.000 0.710 45 G HN 0.126 nan 8.290 nan 0.000 0.495 46 K N 0.246 120.517 120.400 -0.215 0.000 2.103 46 K HA -0.053 4.268 4.320 0.002 0.000 0.207 46 K C 2.693 179.131 176.600 -0.269 0.000 1.048 46 K CA 1.492 57.615 56.287 -0.273 0.000 0.930 46 K CB -0.222 32.036 32.500 -0.404 0.000 0.716 46 K HN 0.395 nan 8.250 nan 0.000 0.444 47 G N 2.033 110.675 108.800 -0.262 0.000 2.418 47 G HA2 -0.303 3.659 3.960 0.002 0.000 0.217 47 G HA3 -0.303 3.659 3.960 0.002 0.000 0.217 47 G C 1.450 176.315 174.900 -0.057 0.000 1.158 47 G CA 0.886 45.938 45.100 -0.080 0.000 0.771 47 G HN 0.273 nan 8.290 nan 0.000 0.545 48 K N 0.113 120.458 120.400 -0.091 0.000 2.057 48 K HA 0.008 4.329 4.320 0.002 0.000 0.206 48 K C 2.486 178.985 176.600 -0.170 0.000 1.050 48 K CA 1.151 57.377 56.287 -0.100 0.000 0.935 48 K CB -0.203 32.236 32.500 -0.101 0.000 0.715 48 K HN 0.190 nan 8.250 nan 0.000 0.439 49 V N 0.979 120.763 119.914 -0.217 0.000 2.307 49 V HA -0.197 3.924 4.120 0.002 0.000 0.245 49 V C 2.378 178.299 176.094 -0.287 0.000 1.045 49 V CA 1.348 63.449 62.300 -0.331 0.000 1.024 49 V CB -0.042 31.587 31.823 -0.324 0.000 0.651 49 V HN 0.153 nan 8.190 nan 0.000 0.449 50 V N 0.743 120.547 119.914 -0.183 0.000 2.343 50 V HA -0.327 3.795 4.120 0.002 0.000 0.247 50 V C 2.300 178.329 176.094 -0.109 0.000 1.051 50 V CA 2.522 64.748 62.300 -0.123 0.000 1.036 50 V CB -0.738 31.041 31.823 -0.074 0.000 0.654 50 V HN 0.740 nan 8.190 nan 0.000 0.451 51 D N -0.296 120.050 120.400 -0.089 0.000 2.104 51 D HA -0.229 4.412 4.640 0.002 0.000 0.194 51 D C 2.019 178.264 176.300 -0.091 0.000 0.994 51 D CA 1.578 55.542 54.000 -0.061 0.000 0.830 51 D CB -0.141 40.650 40.800 -0.016 0.000 0.959 51 D HN 0.258 nan 8.370 nan 0.000 0.452 52 L N 0.286 121.418 121.223 -0.152 0.000 1.989 52 L HA -0.110 4.231 4.340 0.002 0.000 0.211 52 L C 2.163 178.933 176.870 -0.166 0.000 1.071 52 L CA 1.700 56.429 54.840 -0.185 0.000 0.749 52 L CB -0.644 41.217 42.059 -0.330 0.000 0.890 52 L HN 0.257 nan 8.230 nan 0.000 0.431 53 L N -0.798 120.298 121.223 -0.211 0.000 2.275 53 L HA -0.081 4.260 4.340 0.002 0.000 0.215 53 L C 2.427 179.264 176.870 -0.055 0.000 1.119 53 L CA 0.786 55.549 54.840 -0.129 0.000 0.790 53 L CB -0.835 41.143 42.059 -0.135 0.000 0.919 53 L HN 0.371 nan 8.230 nan 0.000 0.443 54 A N 0.136 122.920 122.820 -0.059 0.000 2.167 54 A HA -0.103 4.218 4.320 0.002 0.000 0.214 54 A C 2.368 179.938 177.584 -0.024 0.000 1.151 54 A CA 1.337 53.353 52.037 -0.034 0.000 0.735 54 A CB -0.708 18.266 19.000 -0.044 0.000 0.802 54 A HN 0.510 nan 8.150 nan 0.000 0.467 55 T N -0.340 114.199 114.554 -0.025 0.000 2.699 55 T HA -0.223 4.129 4.350 0.002 0.000 0.268 55 T C 1.057 175.756 174.700 -0.001 0.000 1.036 55 T CA 1.629 63.722 62.100 -0.011 0.000 1.147 55 T CB -0.424 68.438 68.868 -0.009 0.000 0.862 55 T HN 0.627 nan 8.240 nan 0.000 0.446 56 D N 1.162 121.564 120.400 0.003 0.000 2.593 56 D HA 0.485 5.126 4.640 0.002 0.000 0.241 56 D C 0.090 176.394 176.300 0.007 0.000 1.257 56 D CA -0.516 53.489 54.000 0.008 0.000 0.828 56 D CB -0.236 40.572 40.800 0.014 0.000 1.049 56 D HN 0.634 nan 8.370 nan 0.000 0.490 57 A N 0.152 122.975 122.820 0.005 0.000 2.304 57 A HA 0.381 4.702 4.320 0.002 0.000 0.301 57 A C 0.719 178.306 177.584 0.006 0.000 1.132 57 A CA -0.553 51.487 52.037 0.005 0.000 0.819 57 A CB 0.866 19.869 19.000 0.006 0.000 1.094 57 A HN 0.039 nan 8.150 nan 0.000 0.492 58 D N 0.473 120.874 120.400 0.001 0.000 2.240 58 D HA 0.136 4.777 4.640 0.002 0.000 0.206 58 D C 0.064 176.377 176.300 0.021 0.000 0.963 58 D CA 1.414 55.416 54.000 0.004 0.000 0.863 58 D CB 0.282 41.073 40.800 -0.016 0.000 0.973 58 D HN 0.530 nan 8.370 nan 0.000 0.501 59 I N 0.910 121.491 120.570 0.019 0.000 2.607 59 I HA 0.224 4.395 4.170 0.002 0.000 0.290 59 I C -1.050 175.105 176.117 0.063 0.000 1.129 59 I CA -0.801 60.534 61.300 0.057 0.000 1.042 59 I CB 3.132 41.146 38.000 0.024 0.000 1.242 59 I HN -0.403 nan 8.210 nan 0.000 0.421 60 V N 4.367 124.335 119.914 0.091 0.000 2.487 60 V HA 0.663 4.784 4.120 0.002 0.000 0.298 60 V C -0.194 175.975 176.094 0.124 0.000 1.028 60 V CA -0.356 61.986 62.300 0.072 0.000 0.860 60 V CB 1.961 33.794 31.823 0.017 0.000 0.991 60 V HN 0.913 nan 8.190 nan 0.000 0.427 61 S N 5.067 120.845 115.700 0.131 0.000 2.627 61 S HA 0.787 5.258 4.470 0.002 0.000 0.283 61 S C -1.031 173.618 174.600 0.081 0.000 1.127 61 S CA -1.173 57.121 58.200 0.158 0.000 0.863 61 S CB 2.663 66.067 63.200 0.341 0.000 1.121 61 S HN 0.484 nan 8.310 nan 0.000 0.479 62 R N 0.212 120.728 120.500 0.026 0.000 2.589 62 R HA 0.524 4.865 4.340 0.002 0.000 0.293 62 R C 0.469 176.770 176.300 0.002 0.000 0.963 62 R CA -0.418 55.690 56.100 0.013 0.000 0.905 62 R CB 1.128 31.415 30.300 -0.023 0.000 1.144 62 R HN 1.036 nan 8.270 nan 0.000 0.459 63 C N -0.862 118.460 119.300 0.037 0.000 3.270 63 C HA 0.393 4.855 4.460 0.002 0.000 0.369 63 C C 0.271 175.294 174.990 0.053 0.000 1.326 63 C CA -0.278 58.767 59.018 0.046 0.000 1.846 63 C CB 0.603 28.384 27.740 0.068 0.000 2.534 63 C HN 0.504 nan 8.230 nan 0.000 0.649 64 Q N 0.445 120.284 119.800 0.065 0.000 2.626 64 Q HA 0.561 4.903 4.340 0.002 0.000 0.300 64 Q C 0.130 176.203 176.000 0.122 0.000 0.988 64 Q CA 0.619 56.482 55.803 0.100 0.000 0.761 64 Q CB 1.430 30.206 28.738 0.064 0.000 1.494 64 Q HN 0.868 nan 8.270 nan 0.000 0.439 65 G N -0.616 108.315 108.800 0.218 0.000 2.796 65 G HA2 -0.001 3.960 3.960 0.002 0.000 0.226 65 G HA3 -0.001 3.960 3.960 0.002 0.000 0.226 65 G C -0.037 174.939 174.900 0.127 0.000 1.381 65 G CA -0.035 45.194 45.100 0.215 0.000 0.867 65 G HN 0.926 nan 8.290 nan 0.000 0.552 66 G N -1.422 107.422 108.800 0.073 0.000 3.291 66 G HA2 0.597 4.558 3.960 0.002 0.000 0.173 66 G HA3 0.597 4.558 3.960 0.002 0.000 0.173 66 G C 0.631 175.527 174.900 -0.006 0.000 1.099 66 G CA 0.655 45.754 45.100 -0.003 0.000 0.794 66 G HN 1.627 nan 8.290 nan 0.000 0.651 67 N N 0.806 119.501 118.700 -0.008 0.000 2.322 67 N HA 0.022 4.763 4.740 0.002 0.000 0.216 67 N C 0.962 176.505 175.510 0.054 0.000 1.144 67 N CA 0.328 53.396 53.050 0.029 0.000 0.830 67 N CB -0.129 38.363 38.487 0.008 0.000 1.034 67 N HN 0.380 nan 8.380 nan 0.000 0.484 68 N N 0.344 119.066 118.700 0.036 0.000 2.396 68 N HA -0.027 4.714 4.740 0.002 0.000 0.180 68 N C 0.404 175.955 175.510 0.069 0.000 1.028 68 N CA 0.347 53.428 53.050 0.052 0.000 0.893 68 N CB -0.415 38.103 38.487 0.052 0.000 0.967 68 N HN 0.320 nan 8.380 nan 0.000 0.440 69 A N -0.025 122.807 122.820 0.021 0.000 2.371 69 A HA 0.634 4.955 4.320 0.002 0.000 0.257 69 A C 0.498 177.989 177.584 -0.155 0.000 1.089 69 A CA 0.057 52.040 52.037 -0.090 0.000 0.794 69 A CB 0.164 18.991 19.000 -0.288 0.000 1.029 69 A HN 0.363 nan 8.150 nan 0.000 0.488 70 G N 1.028 109.715 108.800 -0.187 0.000 2.782 70 G HA2 0.551 4.513 3.960 0.002 0.000 0.280 70 G HA3 0.551 4.513 3.960 0.002 0.000 0.280 70 G C -1.062 173.805 174.900 -0.056 0.000 1.526 70 G CA -0.374 44.556 45.100 -0.284 0.000 1.083 70 G HN 0.847 nan 8.290 nan 0.000 0.552 71 H N 1.559 120.511 119.070 -0.197 0.000 2.587 71 H HA 0.411 4.968 4.556 0.002 0.000 0.325 71 H C -0.345 174.933 175.328 -0.084 0.000 1.012 71 H CA -0.726 55.276 56.048 -0.077 0.000 1.213 71 H CB 1.998 31.764 29.762 0.006 0.000 1.431 71 H HN 0.333 nan 8.280 nan 0.000 0.492 72 T N 3.859 118.434 114.554 0.034 0.000 2.806 72 T HA 0.298 4.649 4.350 0.002 0.000 0.290 72 T C 0.008 174.715 174.700 0.011 0.000 0.966 72 T CA -0.572 61.509 62.100 -0.032 0.000 1.060 72 T CB 0.947 69.776 68.868 -0.066 0.000 0.927 72 T HN 0.188 nan 8.240 nan 0.000 0.485 73 V N 3.998 123.934 119.914 0.037 0.000 2.588 73 V HA 0.563 4.684 4.120 0.002 0.000 0.304 73 V C -0.445 175.746 176.094 0.161 0.000 1.042 73 V CA -0.763 61.611 62.300 0.124 0.000 0.877 73 V CB 2.106 34.071 31.823 0.236 0.000 0.996 73 V HN 0.675 nan 8.190 nan 0.000 0.425 74 V N 5.045 125.020 119.914 0.101 0.000 2.531 74 V HA 0.689 4.810 4.120 0.002 0.000 0.301 74 V C -0.760 175.390 176.094 0.093 0.000 1.034 74 V CA -0.482 61.858 62.300 0.066 0.000 0.865 74 V CB 2.055 33.873 31.823 -0.008 0.000 0.995 74 V HN 0.638 nan 8.190 nan 0.000 0.424 75 V N 3.060 123.050 119.914 0.126 0.000 2.655 75 V HA 0.472 4.594 4.120 0.002 0.000 0.301 75 V C -0.645 175.500 176.094 0.085 0.000 1.082 75 V CA -0.848 61.523 62.300 0.119 0.000 0.899 75 V CB 1.710 33.642 31.823 0.182 0.000 1.014 75 V HN 0.885 nan 8.190 nan 0.000 0.429 76 D N 3.601 124.030 120.400 0.048 0.000 2.723 76 D HA -0.158 4.484 4.640 0.002 0.000 0.236 76 D C 1.386 177.691 176.300 0.009 0.000 1.138 76 D CA 2.123 56.143 54.000 0.032 0.000 0.676 76 D CB -1.249 39.580 40.800 0.048 0.000 1.069 76 D HN 1.642 nan 8.370 nan 0.000 0.430 77 G N -1.049 107.747 108.800 -0.007 0.000 2.257 77 G HA2 -0.416 3.545 3.960 0.002 0.000 0.267 77 G HA3 -0.416 3.545 3.960 0.002 0.000 0.267 77 G C 0.473 175.331 174.900 -0.070 0.000 0.984 77 G CA 0.970 46.052 45.100 -0.030 0.000 0.626 77 G HN 0.616 nan 8.290 nan 0.000 0.540 78 K N 1.405 121.754 120.400 -0.085 0.000 2.258 78 K HA 0.589 4.911 4.320 0.002 0.000 0.284 78 K C -0.003 176.374 176.600 -0.371 0.000 1.051 78 K CA -0.465 55.683 56.287 -0.232 0.000 0.923 78 K CB 0.848 33.220 32.500 -0.212 0.000 1.046 78 K HN 0.427 nan 8.250 nan 0.000 0.474 79 E N 3.813 123.721 120.200 -0.487 0.000 2.199 79 E HA 0.332 4.683 4.350 0.002 0.000 0.269 79 E C -1.315 174.905 176.600 -0.635 0.000 0.899 79 E CA -0.747 55.404 56.400 -0.415 0.000 0.772 79 E CB 0.724 30.305 29.700 -0.199 0.000 1.155 79 E HN 0.573 nan 8.360 nan 0.000 0.408 80 Y N 1.474 121.635 120.300 -0.232 0.000 2.545 80 Y HA 0.311 4.863 4.550 0.002 0.000 0.348 80 Y C -0.658 174.899 175.900 -0.572 0.000 1.002 80 Y CA -1.199 56.620 58.100 -0.468 0.000 1.039 80 Y CB 1.707 39.703 38.460 -0.775 0.000 1.271 80 Y HN 0.423 nan 8.280 nan 0.000 0.467 81 D N 1.337 121.483 120.400 -0.425 0.000 2.469 81 D HA 0.294 4.935 4.640 0.002 0.000 0.251 81 D C -1.304 174.747 176.300 -0.415 0.000 1.173 81 D CA -0.283 53.518 54.000 -0.332 0.000 0.882 81 D CB 0.755 41.515 40.800 -0.067 0.000 1.129 81 D HN 0.158 nan 8.370 nan 0.000 0.549 82 F N 0.947 120.797 119.950 -0.168 0.000 2.399 82 F HA 0.375 4.903 4.527 0.002 0.000 0.328 82 F C 1.703 177.169 175.800 -0.556 0.000 1.084 82 F CA -0.552 57.333 58.000 -0.193 0.000 1.053 82 F CB 1.340 40.281 39.000 -0.099 0.000 1.209 82 F HN 0.395 nan 8.300 nan 0.000 0.502 83 H N 0.568 119.680 119.070 0.070 0.000 2.089 83 H HA 0.264 4.821 4.556 0.002 0.000 0.206 83 H C 1.336 176.599 175.328 -0.109 0.000 0.872 83 H CA 0.375 56.377 56.048 -0.076 0.000 0.979 83 H CB 0.951 30.683 29.762 -0.049 0.000 1.266 83 H HN 0.476 nan 8.280 nan 0.000 0.389 84 L N 0.931 122.183 121.223 0.050 0.000 2.547 84 L HA 0.245 4.586 4.340 0.002 0.000 0.218 84 L C 0.349 177.167 176.870 -0.087 0.000 1.048 84 L CA 0.164 54.976 54.840 -0.046 0.000 0.859 84 L CB 0.736 42.747 42.059 -0.080 0.000 1.128 84 L HN -0.067 nan 8.230 nan 0.000 0.483 85 L N 1.851 123.020 121.223 -0.090 0.000 2.455 85 L HA 0.119 4.460 4.340 0.002 0.000 0.272 85 L C -2.074 174.647 176.870 -0.248 0.000 1.174 85 L CA -1.705 53.023 54.840 -0.187 0.000 0.869 85 L CB -0.014 41.890 42.059 -0.258 0.000 1.130 85 L HN -0.187 nan 8.230 nan 0.000 0.474 86 P HA 0.036 nan 4.420 nan 0.000 0.268 86 P C 0.333 177.397 177.300 -0.393 0.000 1.205 86 P CA 0.105 63.096 63.100 -0.182 0.000 0.771 86 P CB 0.786 32.429 31.700 -0.095 0.000 0.858 87 S N 2.318 117.860 115.700 -0.263 0.000 2.440 87 S HA -0.106 4.366 4.470 0.002 0.000 0.238 87 S C 1.937 176.330 174.600 -0.346 0.000 1.010 87 S CA 1.557 59.557 58.200 -0.333 0.000 0.972 87 S CB -0.787 62.451 63.200 0.063 0.000 0.774 87 S HN 0.746 nan 8.310 nan 0.000 0.501 88 G N 0.573 109.237 108.800 -0.227 0.000 3.026 88 G HA2 0.013 3.974 3.960 0.002 0.000 0.208 88 G HA3 0.013 3.974 3.960 0.002 0.000 0.208 88 G C 1.071 175.857 174.900 -0.190 0.000 1.169 88 G CA -0.195 44.810 45.100 -0.157 0.000 0.788 88 G HN 0.451 nan 8.290 nan 0.000 0.533 89 I N 1.899 122.263 120.570 -0.343 0.000 2.454 89 I HA -0.130 4.041 4.170 0.002 0.000 0.254 89 I C 2.520 178.533 176.117 -0.174 0.000 1.156 89 I CA 0.596 61.738 61.300 -0.262 0.000 1.433 89 I CB -0.087 37.680 38.000 -0.388 0.000 1.082 89 I HN 0.413 nan 8.210 nan 0.000 0.432 90 I N -1.403 119.031 120.570 -0.226 0.000 2.493 90 I HA -0.115 4.056 4.170 0.002 0.000 0.254 90 I C 1.087 177.167 176.117 -0.062 0.000 1.160 90 I CA 0.668 61.883 61.300 -0.143 0.000 1.445 90 I CB -0.943 36.903 38.000 -0.256 0.000 1.086 90 I HN 0.181 nan 8.210 nan 0.000 0.433 91 N N 3.190 121.852 118.700 -0.062 0.000 2.406 91 N HA -0.036 4.705 4.740 0.002 0.000 0.265 91 N C 1.166 176.675 175.510 -0.000 0.000 1.203 91 N CA 0.878 53.914 53.050 -0.023 0.000 0.945 91 N CB 0.888 39.361 38.487 -0.024 0.000 1.165 91 N HN 0.387 nan 8.380 nan 0.000 0.485 92 T N 1.015 115.578 114.554 0.016 0.000 3.072 92 T HA -0.132 4.219 4.350 0.002 0.000 0.266 92 T C 1.458 176.174 174.700 0.027 0.000 1.127 92 T CA 1.049 63.167 62.100 0.030 0.000 1.107 92 T CB 0.014 68.904 68.868 0.037 0.000 0.910 92 T HN 0.677 nan 8.240 nan 0.000 0.513 93 K N 1.223 121.636 120.400 0.021 0.000 2.323 93 K HA 0.492 4.813 4.320 0.002 0.000 0.197 93 K C 0.995 177.610 176.600 0.025 0.000 1.043 93 K CA 0.114 56.414 56.287 0.021 0.000 0.997 93 K CB 0.099 32.609 32.500 0.017 0.000 0.807 93 K HN 0.327 nan 8.250 nan 0.000 0.497 94 A N 1.249 124.083 122.820 0.023 0.000 2.279 94 A HA 0.508 4.829 4.320 0.002 0.000 0.303 94 A C -0.591 177.022 177.584 0.049 0.000 1.108 94 A CA -0.729 51.326 52.037 0.031 0.000 0.830 94 A CB 1.199 20.210 19.000 0.018 0.000 1.106 94 A HN 0.055 nan 8.150 nan 0.000 0.493 95 V N 1.719 121.679 119.914 0.077 0.000 2.394 95 V HA 0.346 4.467 4.120 0.002 0.000 0.282 95 V C 0.301 176.479 176.094 0.139 0.000 1.031 95 V CA -0.247 62.122 62.300 0.115 0.000 0.881 95 V CB 1.366 33.295 31.823 0.177 0.000 0.982 95 V HN 0.846 nan 8.190 nan 0.000 0.451 96 S N 5.271 121.043 115.700 0.119 0.000 2.457 96 S HA 0.610 5.081 4.470 0.002 0.000 0.289 96 S C -0.742 173.983 174.600 0.209 0.000 1.163 96 S CA -0.256 58.012 58.200 0.113 0.000 1.078 96 S CB 0.611 63.822 63.200 0.019 0.000 0.987 96 S HN 0.543 nan 8.310 nan 0.000 0.482 97 F N 3.954 123.943 119.950 0.064 0.000 2.493 97 F HA 0.587 5.115 4.527 0.002 0.000 0.329 97 F C -0.942 174.893 175.800 0.057 0.000 1.126 97 F CA -1.281 56.771 58.000 0.085 0.000 0.937 97 F CB 0.665 39.822 39.000 0.261 0.000 1.146 97 F HN 0.420 nan 8.300 nan 0.000 0.442 98 I N 6.164 126.354 120.570 -0.633 0.000 2.307 98 I HA 0.339 4.510 4.170 0.002 0.000 0.289 98 I C 0.860 176.440 176.117 -0.895 0.000 1.021 98 I CA -0.521 60.447 61.300 -0.552 0.000 1.224 98 I CB 0.781 38.599 38.000 -0.303 0.000 1.376 98 I HN 0.764 nan 8.210 nan 0.000 0.470 99 G N 4.570 112.984 108.800 -0.643 0.000 2.651 99 G HA2 -0.019 3.942 3.960 0.002 0.000 0.260 99 G HA3 -0.019 3.942 3.960 0.002 0.000 0.260 99 G C 0.995 175.802 174.900 -0.154 0.000 1.216 99 G CA -0.539 44.321 45.100 -0.399 0.000 0.913 99 G HN 0.805 nan 8.290 nan 0.000 0.535 100 N N -0.212 118.485 118.700 -0.004 0.000 2.453 100 N HA -0.080 4.661 4.740 0.002 0.000 0.183 100 N C 1.792 177.339 175.510 0.062 0.000 1.041 100 N CA 1.047 54.129 53.050 0.053 0.000 0.900 100 N CB -0.077 38.478 38.487 0.114 0.000 0.961 100 N HN 0.498 nan 8.380 nan 0.000 0.443 101 G N 0.769 109.604 108.800 0.058 0.000 2.572 101 G HA2 0.081 4.043 3.960 0.002 0.000 0.216 101 G HA3 0.081 4.043 3.960 0.002 0.000 0.216 101 G C 0.564 175.534 174.900 0.117 0.000 1.133 101 G CA -0.085 45.071 45.100 0.094 0.000 0.791 101 G HN 0.169 nan 8.290 nan 0.000 0.538 102 V N 1.288 121.223 119.914 0.035 0.000 2.649 102 V HA 0.337 4.459 4.120 0.002 0.000 0.292 102 V C 0.388 176.431 176.094 -0.084 0.000 1.055 102 V CA -0.765 61.535 62.300 -0.000 0.000 1.023 102 V CB 1.524 33.313 31.823 -0.055 0.000 0.992 102 V HN 0.187 nan 8.190 nan 0.000 0.480 103 V N 3.897 123.710 119.914 -0.169 0.000 2.370 103 V HA 0.640 4.762 4.120 0.002 0.000 0.283 103 V C -0.396 175.590 176.094 -0.180 0.000 1.023 103 V CA -0.545 61.592 62.300 -0.273 0.000 0.857 103 V CB 1.077 32.560 31.823 -0.567 0.000 0.985 103 V HN 0.625 nan 8.190 nan 0.000 0.443 104 I N 4.811 125.285 120.570 -0.160 0.000 2.412 104 I HA 0.436 4.607 4.170 0.002 0.000 0.296 104 I C -0.132 175.910 176.117 -0.124 0.000 0.987 104 I CA -0.480 60.736 61.300 -0.140 0.000 1.180 104 I CB 1.508 39.416 38.000 -0.153 0.000 1.340 104 I HN 0.761 nan 8.210 nan 0.000 0.455 105 H N 6.997 125.948 119.070 -0.198 0.000 2.673 105 H HA 0.315 4.872 4.556 0.002 0.000 0.293 105 H C 0.510 175.695 175.328 -0.239 0.000 1.065 105 H CA -0.497 55.441 56.048 -0.183 0.000 1.236 105 H CB 1.232 30.915 29.762 -0.132 0.000 1.389 105 H HN 0.680 nan 8.280 nan 0.000 0.481 106 L N 5.501 126.395 121.223 -0.550 0.000 2.013 106 L HA -0.163 4.178 4.340 0.002 0.000 0.212 106 L C -0.716 175.684 176.870 -0.784 0.000 1.073 106 L CA 1.277 55.688 54.840 -0.714 0.000 0.753 106 L CB -1.469 40.048 42.059 -0.903 0.000 0.890 106 L HN 0.500 nan 8.230 nan 0.000 0.432 107 P HA -0.155 nan 4.420 nan 0.000 0.215 107 P C 1.609 178.887 177.300 -0.037 0.000 1.157 107 P CA 1.861 64.802 63.100 -0.264 0.000 0.868 107 P CB -0.221 31.421 31.700 -0.097 0.000 0.788 108 G N -0.254 108.558 108.800 0.020 0.000 2.422 108 G HA2 -0.252 3.709 3.960 0.002 0.000 0.218 108 G HA3 -0.252 3.709 3.960 0.002 0.000 0.218 108 G C 1.468 176.331 174.900 -0.062 0.000 1.146 108 G CA 0.551 45.703 45.100 0.088 0.000 0.769 108 G HN 0.201 nan 8.290 nan 0.000 0.547 109 L N -0.124 120.984 121.223 -0.193 0.000 1.970 109 L HA 0.089 4.430 4.340 0.002 0.000 0.212 109 L C 2.599 179.252 176.870 -0.362 0.000 1.071 109 L CA 1.756 56.392 54.840 -0.339 0.000 0.751 109 L CB -0.778 40.949 42.059 -0.554 0.000 0.889 109 L HN 0.241 nan 8.230 nan 0.000 0.432 110 F N 0.091 119.994 119.950 -0.079 0.000 2.146 110 F HA -0.171 4.357 4.527 0.002 0.000 0.298 110 F C 2.518 178.305 175.800 -0.021 0.000 1.096 110 F CA 1.189 59.185 58.000 -0.005 0.000 1.275 110 F CB -0.643 38.438 39.000 0.135 0.000 1.008 110 F HN 0.278 nan 8.300 nan 0.000 0.480 111 E N 1.238 121.534 120.200 0.161 0.000 2.097 111 E HA -0.286 4.065 4.350 0.002 0.000 0.196 111 E C 1.856 178.467 176.600 0.019 0.000 1.000 111 E CA 2.006 58.465 56.400 0.097 0.000 0.804 111 E CB -0.568 29.183 29.700 0.085 0.000 0.740 111 E HN 0.560 nan 8.360 nan 0.000 0.454 112 E N -0.333 119.843 120.200 -0.040 0.000 2.046 112 E HA -0.129 4.223 4.350 0.002 0.000 0.190 112 E C 2.032 178.567 176.600 -0.107 0.000 0.982 112 E CA 1.016 57.383 56.400 -0.055 0.000 0.800 112 E CB -0.354 29.318 29.700 -0.047 0.000 0.756 112 E HN 0.355 nan 8.360 nan 0.000 0.449 113 A N 1.167 123.823 122.820 -0.273 0.000 1.933 113 A HA -0.207 4.114 4.320 0.002 0.000 0.218 113 A C 1.864 179.238 177.584 -0.350 0.000 1.175 113 A CA 1.647 53.324 52.037 -0.601 0.000 0.628 113 A CB -0.478 17.738 19.000 -1.306 0.000 0.814 113 A HN 0.350 nan 8.150 nan 0.000 0.444 114 E N -0.780 119.369 120.200 -0.085 0.000 2.358 114 E HA -0.112 4.239 4.350 0.002 0.000 0.195 114 E C 1.921 178.546 176.600 0.042 0.000 1.010 114 E CA 0.885 57.318 56.400 0.054 0.000 0.856 114 E CB -0.015 29.766 29.700 0.134 0.000 0.795 114 E HN 0.707 nan 8.360 nan 0.000 0.504 115 K N 0.958 121.366 120.400 0.014 0.000 2.116 115 K HA -0.035 4.286 4.320 0.002 0.000 0.203 115 K C 1.558 178.183 176.600 0.041 0.000 1.052 115 K CA 0.823 57.127 56.287 0.028 0.000 0.952 115 K CB 0.216 32.728 32.500 0.021 0.000 0.729 115 K HN -0.014 nan 8.250 nan 0.000 0.446 116 N N 0.960 119.682 118.700 0.036 0.000 2.463 116 N HA -0.066 4.675 4.740 0.002 0.000 0.181 116 N C 0.948 176.524 175.510 0.111 0.000 1.078 116 N CA 0.584 53.694 53.050 0.100 0.000 0.902 116 N CB 0.332 38.907 38.487 0.148 0.000 0.970 116 N HN 0.372 nan 8.380 nan 0.000 0.451 117 E N 1.011 121.260 120.200 0.082 0.000 2.046 117 E HA -0.085 4.266 4.350 0.002 0.000 0.190 117 E C 1.083 177.759 176.600 0.126 0.000 0.982 117 E CA 0.951 57.439 56.400 0.147 0.000 0.800 117 E CB 0.129 29.940 29.700 0.185 0.000 0.756 117 E HN -0.010 nan 8.360 nan 0.000 0.449 118 K N 0.871 121.328 120.400 0.095 0.000 2.589 118 K HA -0.083 4.239 4.320 0.002 0.000 0.195 118 K C 1.009 177.648 176.600 0.065 0.000 1.040 118 K CA 0.871 57.202 56.287 0.073 0.000 0.950 118 K CB 0.052 32.584 32.500 0.054 0.000 0.781 118 K HN 0.022 nan 8.250 nan 0.000 0.486 119 K N -1.643 118.811 120.400 0.090 0.000 2.402 119 K HA 0.207 4.529 4.320 0.002 0.000 0.204 119 K C 0.495 177.179 176.600 0.140 0.000 1.056 119 K CA 0.512 56.848 56.287 0.081 0.000 1.069 119 K CB 1.286 33.829 32.500 0.073 0.000 0.888 119 K HN 0.199 nan 8.250 nan 0.000 0.546 120 G N 1.670 110.561 108.800 0.153 0.000 2.175 120 G HA2 -0.186 3.775 3.960 0.002 0.000 0.182 120 G HA3 -0.186 3.775 3.960 0.002 0.000 0.182 120 G C -0.425 174.591 174.900 0.193 0.000 1.003 120 G CA -0.603 44.595 45.100 0.163 0.000 0.666 120 G HN 0.130 nan 8.290 nan 0.000 0.506 121 L N 1.921 123.274 121.223 0.216 0.000 2.433 121 L HA 0.624 4.965 4.340 0.002 0.000 0.284 121 L C 0.491 177.540 176.870 0.299 0.000 1.120 121 L CA -0.011 54.969 54.840 0.233 0.000 0.879 121 L CB 0.243 42.416 42.059 0.190 0.000 1.232 121 L HN 0.227 nan 8.230 nan 0.000 0.454 122 K N 4.023 124.570 120.400 0.245 0.000 2.221 122 K HA 0.274 4.595 4.320 0.002 0.000 0.258 122 K C -0.392 176.308 176.600 0.167 0.000 0.944 122 K CA -0.523 55.889 56.287 0.208 0.000 0.823 122 K CB 0.922 33.500 32.500 0.130 0.000 1.113 122 K HN 0.626 nan 8.250 nan 0.000 0.431 123 D N 3.502 123.947 120.400 0.074 0.000 2.772 123 D HA -0.208 4.433 4.640 0.002 0.000 0.233 123 D C 0.923 177.187 176.300 -0.059 0.000 1.143 123 D CA 0.936 54.896 54.000 -0.066 0.000 0.700 123 D CB -0.756 40.031 40.800 -0.022 0.000 1.076 123 D HN 0.776 nan 8.370 nan 0.000 0.430 124 W N 0.337 121.659 121.300 0.037 0.000 2.388 124 W HA -0.050 4.612 4.660 0.003 0.000 0.294 124 W C 1.546 178.077 176.519 0.021 0.000 1.212 124 W CA 0.930 58.287 57.345 0.021 0.000 1.271 124 W CB -0.852 28.624 29.460 0.026 0.000 1.126 124 W HN 0.141 nan 8.180 nan 0.000 0.535 125 E N 1.541 121.104 120.200 -1.062 0.000 2.510 125 E HA -0.208 4.143 4.350 0.002 0.000 0.202 125 E C 1.847 178.223 176.600 -0.373 0.000 1.072 125 E CA 0.985 56.798 56.400 -0.979 0.000 0.883 125 E CB -0.028 28.841 29.700 -1.385 0.000 0.818 125 E HN 0.108 nan 8.360 nan 0.000 0.548 126 K N 0.499 120.755 120.400 -0.240 0.000 2.352 126 K HA 0.016 4.337 4.320 0.002 0.000 0.194 126 K C 0.875 177.449 176.600 -0.043 0.000 1.038 126 K CA 0.365 56.581 56.287 -0.119 0.000 1.023 126 K CB 0.358 32.803 32.500 -0.092 0.000 0.840 126 K HN 0.040 nan 8.250 nan 0.000 0.519 127 R N 0.186 120.684 120.500 -0.002 0.000 2.690 127 R HA 0.306 4.648 4.340 0.002 0.000 0.419 127 R C -0.963 175.380 176.300 0.072 0.000 1.090 127 R CA -0.534 55.589 56.100 0.040 0.000 1.064 127 R CB -0.019 30.312 30.300 0.051 0.000 1.391 127 R HN -0.040 nan 8.270 nan 0.000 0.586 128 L N 1.731 122.996 121.223 0.070 0.000 2.342 128 L HA 0.514 4.856 4.340 0.002 0.000 0.276 128 L C -1.118 175.784 176.870 0.053 0.000 0.997 128 L CA -1.068 53.831 54.840 0.098 0.000 0.838 128 L CB 1.365 43.539 42.059 0.193 0.000 1.224 128 L HN 0.099 nan 8.230 nan 0.000 0.416 129 I N 6.080 126.692 120.570 0.070 0.000 2.392 129 I HA 0.398 4.569 4.170 0.002 0.000 0.295 129 I C -0.080 176.074 176.117 0.062 0.000 0.985 129 I CA -0.425 60.899 61.300 0.040 0.000 1.221 129 I CB 1.644 39.580 38.000 -0.106 0.000 1.366 129 I HN 0.542 nan 8.210 nan 0.000 0.467 130 I N 3.702 124.275 120.570 0.005 0.000 2.418 130 I HA 0.151 4.322 4.170 0.002 0.000 0.287 130 I C 0.507 176.613 176.117 -0.018 0.000 1.008 130 I CA -0.516 60.736 61.300 -0.081 0.000 1.104 130 I CB 1.975 39.941 38.000 -0.058 0.000 1.264 130 I HN 0.525 nan 8.210 nan 0.000 0.438 131 S N 3.686 119.325 115.700 -0.103 0.000 2.537 131 S HA -0.030 4.441 4.470 0.002 0.000 0.286 131 S C 1.074 175.708 174.600 0.056 0.000 1.299 131 S CA -0.448 57.795 58.200 0.072 0.000 1.067 131 S CB 0.349 63.565 63.200 0.027 0.000 0.864 131 S HN 0.707 nan 8.310 nan 0.000 0.494 132 D N 4.257 124.715 120.400 0.096 0.000 2.378 132 D HA -0.064 4.577 4.640 0.002 0.000 0.227 132 D C 1.147 177.492 176.300 0.075 0.000 1.012 132 D CA 0.651 54.695 54.000 0.073 0.000 0.905 132 D CB -0.065 40.780 40.800 0.074 0.000 0.895 132 D HN 0.560 nan 8.370 nan 0.000 0.532 133 R N -0.241 120.314 120.500 0.091 0.000 2.362 133 R HA 0.398 4.739 4.340 0.002 0.000 0.227 133 R C 0.445 176.820 176.300 0.124 0.000 0.905 133 R CA -0.025 56.139 56.100 0.106 0.000 1.067 133 R CB 0.682 31.059 30.300 0.129 0.000 1.078 133 R HN 0.102 nan 8.270 nan 0.000 0.516 134 A N 1.320 124.184 122.820 0.074 0.000 2.477 134 A HA 0.079 4.400 4.320 0.002 0.000 0.246 134 A C -0.347 177.288 177.584 0.086 0.000 1.078 134 A CA 0.034 52.108 52.037 0.062 0.000 0.770 134 A CB 0.070 19.055 19.000 -0.025 0.000 1.011 134 A HN 0.257 nan 8.150 nan 0.000 0.494 135 H N 0.755 119.773 119.070 -0.087 0.000 2.547 135 H HA 0.355 4.913 4.556 0.002 0.000 0.362 135 H C -0.561 174.650 175.328 -0.195 0.000 1.181 135 H CA -0.113 55.865 56.048 -0.116 0.000 1.376 135 H CB 0.893 30.559 29.762 -0.161 0.000 1.488 135 H HN 0.510 nan 8.280 nan 0.000 0.583 136 L N 2.309 123.426 121.223 -0.176 0.000 2.295 136 L HA 0.226 4.568 4.340 0.002 0.000 0.285 136 L C -0.261 176.245 176.870 -0.606 0.000 1.035 136 L CA -0.761 53.839 54.840 -0.399 0.000 0.806 136 L CB 1.652 43.417 42.059 -0.490 0.000 1.214 136 L HN 0.227 nan 8.230 nan 0.000 0.426 137 V N 3.638 123.316 119.914 -0.393 0.000 2.406 137 V HA 0.303 4.424 4.120 0.002 0.000 0.272 137 V C -0.151 175.885 176.094 -0.096 0.000 1.043 137 V CA -0.212 61.964 62.300 -0.208 0.000 0.915 137 V CB 0.775 32.546 31.823 -0.087 0.000 0.988 137 V HN 0.328 nan 8.190 nan 0.000 0.466 138 F N 2.320 122.398 119.950 0.213 0.000 2.432 138 F HA 0.424 4.952 4.527 0.002 0.000 0.329 138 F C 1.426 177.117 175.800 -0.183 0.000 1.076 138 F CA -1.216 56.706 58.000 -0.129 0.000 1.018 138 F CB 0.861 39.403 39.000 -0.763 0.000 1.201 138 F HN 0.465 nan 8.300 nan 0.000 0.489 139 D N 1.199 121.758 120.400 0.264 0.000 2.172 139 D HA -0.266 4.375 4.640 0.002 0.000 0.196 139 D C 1.975 178.342 176.300 0.111 0.000 0.999 139 D CA 1.940 56.091 54.000 0.251 0.000 0.856 139 D CB -0.518 40.487 40.800 0.341 0.000 0.934 139 D HN 0.545 nan 8.370 nan 0.000 0.453 140 F N -0.660 119.391 119.950 0.168 0.000 2.451 140 F HA 0.072 4.600 4.527 0.002 0.000 0.299 140 F C 2.119 177.893 175.800 -0.044 0.000 1.101 140 F CA 0.700 58.716 58.000 0.027 0.000 1.436 140 F CB -1.095 37.895 39.000 -0.017 0.000 1.074 140 F HN 0.076 nan 8.300 nan 0.000 0.553 141 H N 0.343 119.294 119.070 -0.197 0.000 2.326 141 H HA -0.079 4.478 4.556 0.002 0.000 0.301 141 H C 2.138 177.375 175.328 -0.151 0.000 1.081 141 H CA 1.674 57.620 56.048 -0.171 0.000 1.334 141 H CB -0.031 29.618 29.762 -0.189 0.000 1.385 141 H HN 0.366 nan 8.280 nan 0.000 0.504 142 Q N 0.056 119.850 119.800 -0.011 0.000 2.119 142 Q HA -0.103 4.239 4.340 0.002 0.000 0.201 142 Q C 2.599 178.556 176.000 -0.072 0.000 0.972 142 Q CA 0.971 56.725 55.803 -0.081 0.000 0.847 142 Q CB -0.029 28.616 28.738 -0.155 0.000 0.903 142 Q HN 0.465 nan 8.270 nan 0.000 0.433 143 A N 0.660 123.457 122.820 -0.039 0.000 1.898 143 A HA -0.114 4.208 4.320 0.002 0.000 0.216 143 A C 2.349 179.841 177.584 -0.154 0.000 1.181 143 A CA 1.203 53.209 52.037 -0.053 0.000 0.620 143 A CB -0.587 18.423 19.000 0.016 0.000 0.819 143 A HN 0.198 nan 8.150 nan 0.000 0.442 144 V N 0.518 120.320 119.914 -0.186 0.000 2.515 144 V HA -0.212 3.909 4.120 0.002 0.000 0.250 144 V C 2.350 178.226 176.094 -0.363 0.000 1.058 144 V CA 2.199 64.261 62.300 -0.398 0.000 1.064 144 V CB -0.722 30.891 31.823 -0.350 0.000 0.675 144 V HN 0.606 nan 8.190 nan 0.000 0.461 145 D N 0.817 121.103 120.400 -0.190 0.000 2.092 145 D HA -0.129 4.512 4.640 0.002 0.000 0.193 145 D C 2.215 178.431 176.300 -0.139 0.000 0.994 145 D CA 1.807 55.729 54.000 -0.129 0.000 0.828 145 D CB -0.559 40.191 40.800 -0.084 0.000 0.963 145 D HN 0.342 nan 8.370 nan 0.000 0.450 146 G N 0.524 109.242 108.800 -0.135 0.000 2.514 146 G HA2 -0.253 3.709 3.960 0.002 0.000 0.217 146 G HA3 -0.253 3.709 3.960 0.002 0.000 0.217 146 G C 1.679 176.495 174.900 -0.141 0.000 1.198 146 G CA 1.115 46.150 45.100 -0.109 0.000 0.780 146 G HN 0.310 nan 8.290 nan 0.000 0.565 147 L N 0.749 121.820 121.223 -0.253 0.000 2.013 147 L HA -0.180 4.161 4.340 0.002 0.000 0.212 147 L C 3.094 179.842 176.870 -0.203 0.000 1.073 147 L CA 1.896 56.555 54.840 -0.302 0.000 0.753 147 L CB -0.897 40.761 42.059 -0.670 0.000 0.890 147 L HN 0.359 nan 8.230 nan 0.000 0.432 148 Q N -1.142 118.481 119.800 -0.296 0.000 2.124 148 Q HA -0.195 4.146 4.340 0.002 0.000 0.202 148 Q C 2.109 178.136 176.000 0.044 0.000 0.977 148 Q CA 1.124 56.933 55.803 0.009 0.000 0.850 148 Q CB -0.149 28.595 28.738 0.010 0.000 0.901 148 Q HN 0.516 nan 8.270 nan 0.000 0.429 149 E N 0.266 120.462 120.200 -0.008 0.000 2.028 149 E HA -0.119 4.232 4.350 0.002 0.000 0.191 149 E C 2.248 178.866 176.600 0.030 0.000 0.988 149 E CA 0.897 57.306 56.400 0.015 0.000 0.799 149 E CB -0.145 29.554 29.700 -0.002 0.000 0.755 149 E HN 0.158 nan 8.360 nan 0.000 0.447 150 V N 1.739 121.665 119.914 0.020 0.000 2.392 150 V HA -0.278 3.843 4.120 0.002 0.000 0.249 150 V C 2.632 178.761 176.094 0.059 0.000 1.059 150 V CA 2.108 64.427 62.300 0.033 0.000 1.051 150 V CB -0.547 31.291 31.823 0.026 0.000 0.658 150 V HN 0.313 nan 8.190 nan 0.000 0.455 151 Q N -0.089 119.767 119.800 0.093 0.000 2.083 151 Q HA -0.183 4.158 4.340 0.002 0.000 0.198 151 Q C 2.460 178.513 176.000 0.088 0.000 0.969 151 Q CA 1.449 57.325 55.803 0.121 0.000 0.838 151 Q CB -0.005 28.870 28.738 0.227 0.000 0.900 151 Q HN 0.565 nan 8.270 nan 0.000 0.436 152 R N -0.120 120.428 120.500 0.081 0.000 2.090 152 R HA -0.148 4.194 4.340 0.002 0.000 0.228 152 R C 2.378 178.711 176.300 0.056 0.000 1.110 152 R CA 1.453 57.592 56.100 0.065 0.000 0.973 152 R CB -0.112 30.225 30.300 0.061 0.000 0.869 152 R HN 0.299 nan 8.270 nan 0.000 0.440 153 Q N 1.132 120.963 119.800 0.052 0.000 1.993 153 Q HA -0.058 4.284 4.340 0.002 0.000 0.202 153 Q C 0.840 176.863 176.000 0.037 0.000 0.984 153 Q CA 1.843 57.672 55.803 0.042 0.000 0.837 153 Q CB -0.150 28.608 28.738 0.034 0.000 0.902 153 Q HN 0.284 nan 8.270 nan 0.000 0.423 154 A N 0.219 123.062 122.820 0.039 0.000 2.958 154 A HA 0.150 4.471 4.320 0.002 0.000 0.247 154 A C 0.655 178.261 177.584 0.036 0.000 1.679 154 A CA 0.469 52.526 52.037 0.034 0.000 1.345 154 A CB -0.541 18.481 19.000 0.036 0.000 1.013 154 A HN 0.630 nan 8.150 nan 0.000 0.641 155 Q N -0.744 119.077 119.800 0.035 0.000 1.903 155 Q HA -0.035 4.307 4.340 0.002 0.000 0.149 155 Q C 0.850 176.868 176.000 0.030 0.000 0.581 155 Q CA 0.608 56.430 55.803 0.032 0.000 0.869 155 Q CB -0.022 28.738 28.738 0.037 0.000 1.030 155 Q HN 0.640 nan 8.270 nan 0.000 0.269 156 E N -0.506 119.715 120.200 0.035 0.000 2.481 156 E HA 0.314 4.665 4.350 0.002 0.000 0.198 156 E C 0.960 177.583 176.600 0.038 0.000 1.027 156 E CA 0.576 56.998 56.400 0.036 0.000 0.900 156 E CB 1.300 31.025 29.700 0.042 0.000 0.993 156 E HN 0.641 nan 8.360 nan 0.000 0.482 157 G N 2.092 110.913 108.800 0.035 0.000 2.284 157 G HA2 -0.321 3.640 3.960 0.002 0.000 0.230 157 G HA3 -0.321 3.640 3.960 0.002 0.000 0.230 157 G C 0.150 175.069 174.900 0.032 0.000 1.021 157 G CA 0.413 45.530 45.100 0.029 0.000 0.619 157 G HN 0.480 nan 8.290 nan 0.000 0.510 158 K N 0.066 120.496 120.400 0.050 0.000 2.532 158 K HA 0.669 4.990 4.320 0.002 0.000 0.265 158 K C -0.534 176.122 176.600 0.094 0.000 0.948 158 K CA -0.566 55.755 56.287 0.058 0.000 0.842 158 K CB 1.630 34.159 32.500 0.048 0.000 1.392 158 K HN 0.339 nan 8.250 nan 0.000 0.436 159 N N 1.080 119.837 118.700 0.095 0.000 2.906 159 N HA 0.356 5.097 4.740 0.002 0.000 0.327 159 N C 0.476 176.108 175.510 0.203 0.000 1.344 159 N CA -1.040 52.081 53.050 0.118 0.000 0.823 159 N CB 0.204 38.733 38.487 0.070 0.000 1.351 159 N HN 0.648 nan 8.380 nan 0.000 0.604 160 I N -1.334 119.344 120.570 0.179 0.000 2.500 160 I HA 0.125 4.296 4.170 0.002 0.000 0.252 160 I C 0.808 177.025 176.117 0.166 0.000 1.142 160 I CA 0.855 62.310 61.300 0.259 0.000 1.451 160 I CB -0.661 37.406 38.000 0.111 0.000 1.093 160 I HN 0.906 nan 8.210 nan 0.000 0.430 161 G N 2.613 111.465 108.800 0.087 0.000 2.248 161 G HA2 -0.229 3.732 3.960 0.002 0.000 0.252 161 G HA3 -0.229 3.732 3.960 0.002 0.000 0.252 161 G C 0.378 175.306 174.900 0.046 0.000 1.085 161 G CA 0.264 45.393 45.100 0.049 0.000 0.845 161 G HN 0.448 nan 8.290 nan 0.000 0.494 162 T N -2.712 111.868 114.554 0.042 0.000 2.748 162 T HA 0.470 4.822 4.350 0.002 0.000 0.304 162 T C 1.890 176.605 174.700 0.024 0.000 1.041 162 T CA 1.048 63.169 62.100 0.035 0.000 1.033 162 T CB 1.041 69.921 68.868 0.021 0.000 0.995 162 T HN 1.243 nan 8.240 nan 0.000 0.536 163 T N -2.322 112.247 114.554 0.025 0.000 3.160 163 T HA 0.121 4.472 4.350 0.002 0.000 0.257 163 T C 0.737 175.433 174.700 -0.007 0.000 1.147 163 T CA -0.198 61.912 62.100 0.018 0.000 1.064 163 T CB -0.775 68.109 68.868 0.028 0.000 0.949 163 T HN 0.851 nan 8.240 nan 0.000 0.526 164 K N 0.471 120.862 120.400 -0.016 0.000 3.035 164 K HA -0.153 4.168 4.320 0.002 0.000 0.262 164 K C 0.327 176.888 176.600 -0.066 0.000 1.024 164 K CA 0.417 56.680 56.287 -0.040 0.000 0.748 164 K CB -0.665 31.814 32.500 -0.037 0.000 1.247 164 K HN 0.290 nan 8.250 nan 0.000 0.482 165 K N -0.278 120.081 120.400 -0.068 0.000 2.372 165 K HA 0.073 4.394 4.320 0.002 0.000 0.200 165 K C 1.075 177.592 176.600 -0.137 0.000 1.022 165 K CA 0.858 57.076 56.287 -0.115 0.000 1.125 165 K CB 0.892 33.341 32.500 -0.086 0.000 0.855 165 K HN 0.557 nan 8.250 nan 0.000 0.524 166 G N 2.210 110.951 108.800 -0.099 0.000 2.198 166 G HA2 -0.235 3.726 3.960 0.002 0.000 0.260 166 G HA3 -0.235 3.726 3.960 0.002 0.000 0.260 166 G C 0.831 175.661 174.900 -0.117 0.000 1.025 166 G CA 0.203 45.248 45.100 -0.092 0.000 0.769 166 G HN 0.225 nan 8.290 nan 0.000 0.507 167 I N 0.736 121.267 120.570 -0.065 0.000 2.193 167 I HA -0.019 4.153 4.170 0.002 0.000 0.240 167 I C 2.958 179.109 176.117 0.058 0.000 1.084 167 I CA 1.998 63.288 61.300 -0.017 0.000 1.365 167 I CB -1.689 36.359 38.000 0.079 0.000 1.064 167 I HN 0.252 nan 8.210 nan 0.000 0.410 168 G N 2.082 110.918 108.800 0.061 0.000 2.446 168 G HA2 -0.183 3.778 3.960 0.002 0.000 0.217 168 G HA3 -0.183 3.778 3.960 0.002 0.000 0.217 168 G C -0.427 174.502 174.900 0.050 0.000 1.168 168 G CA 0.662 45.810 45.100 0.081 0.000 0.771 168 G HN 0.301 nan 8.290 nan 0.000 0.551 169 P HA -0.070 nan 4.420 nan 0.000 0.216 169 P C 2.141 179.346 177.300 -0.159 0.000 1.153 169 P CA 1.969 65.073 63.100 0.006 0.000 0.848 169 P CB -0.150 31.564 31.700 0.023 0.000 0.787 170 T N -2.564 111.686 114.554 -0.507 0.000 2.867 170 T HA -0.157 4.194 4.350 0.002 0.000 0.268 170 T C 1.519 176.015 174.700 -0.342 0.000 1.057 170 T CA 1.059 62.698 62.100 -0.768 0.000 1.136 170 T CB -0.784 67.598 68.868 -0.811 0.000 0.874 170 T HN -0.060 nan 8.240 nan 0.000 0.466 171 Y N 0.834 121.039 120.300 -0.158 0.000 2.457 171 Y HA 0.213 4.764 4.550 0.002 0.000 0.292 171 Y C 2.998 178.868 175.900 -0.051 0.000 1.125 171 Y CA 0.740 58.773 58.100 -0.112 0.000 1.254 171 Y CB -0.387 38.023 38.460 -0.083 0.000 1.012 171 Y HN 0.241 nan 8.280 nan 0.000 0.555 172 S N -1.443 114.336 115.700 0.130 0.000 2.414 172 S HA -0.115 4.356 4.470 0.002 0.000 0.227 172 S C 2.268 176.963 174.600 0.158 0.000 1.022 172 S CA 1.292 59.577 58.200 0.141 0.000 0.958 172 S CB -0.219 63.074 63.200 0.156 0.000 0.797 172 S HN 0.372 nan 8.310 nan 0.000 0.493 173 S N 1.063 116.872 115.700 0.181 0.000 2.406 173 S HA -0.005 4.467 4.470 0.002 0.000 0.228 173 S C 1.768 176.494 174.600 0.210 0.000 1.020 173 S CA 0.952 59.298 58.200 0.243 0.000 0.965 173 S CB -0.204 63.232 63.200 0.394 0.000 0.798 173 S HN 0.570 nan 8.310 nan 0.000 0.488 174 K N 1.761 122.244 120.400 0.139 0.000 2.002 174 K HA -0.089 4.232 4.320 0.002 0.000 0.209 174 K C 2.240 178.895 176.600 0.092 0.000 1.048 174 K CA 1.337 57.660 56.287 0.059 0.000 0.930 174 K CB -0.436 31.816 32.500 -0.415 0.000 0.714 174 K HN 0.261 nan 8.250 nan 0.000 0.438 175 A N 0.993 123.856 122.820 0.071 0.000 1.908 175 A HA -0.135 4.186 4.320 0.002 0.000 0.218 175 A C 2.304 179.937 177.584 0.083 0.000 1.181 175 A CA 2.053 54.132 52.037 0.069 0.000 0.627 175 A CB -0.891 18.147 19.000 0.064 0.000 0.818 175 A HN 0.535 nan 8.150 nan 0.000 0.445 176 A N -1.690 121.191 122.820 0.101 0.000 2.168 176 A HA 0.153 4.475 4.320 0.002 0.000 0.215 176 A C 1.278 178.921 177.584 0.097 0.000 1.152 176 A CA 1.183 53.276 52.037 0.094 0.000 0.716 176 A CB -0.252 18.810 19.000 0.103 0.000 0.794 176 A HN 0.565 nan 8.150 nan 0.000 0.465 177 R N -2.194 118.385 120.500 0.131 0.000 3.776 177 R HA -0.139 4.202 4.340 0.002 0.000 0.312 177 R C 0.869 177.241 176.300 0.121 0.000 1.181 177 R CA 1.285 57.468 56.100 0.139 0.000 0.836 177 R CB -3.017 27.341 30.300 0.096 0.000 1.324 177 R HN 0.688 nan 8.270 nan 0.000 0.501 178 T N -4.116 110.520 114.554 0.135 0.000 3.022 178 T HA 0.256 4.608 4.350 0.002 0.000 0.250 178 T C 1.197 175.991 174.700 0.157 0.000 1.060 178 T CA 0.199 62.363 62.100 0.106 0.000 1.013 178 T CB 0.634 69.546 68.868 0.074 0.000 0.982 178 T HN 0.420 nan 8.240 nan 0.000 0.508 179 G N 1.324 110.263 108.800 0.232 0.000 2.539 179 G HA2 0.580 4.541 3.960 0.002 0.000 0.258 179 G HA3 0.580 4.541 3.960 0.002 0.000 0.258 179 G C -0.596 174.363 174.900 0.099 0.000 1.202 179 G CA -0.727 44.540 45.100 0.277 0.000 0.851 179 G HN 0.433 nan 8.290 nan 0.000 0.556 180 L N 0.293 121.619 121.223 0.172 0.000 2.334 180 L HA 0.625 4.967 4.340 0.002 0.000 0.272 180 L C 0.590 177.429 176.870 -0.053 0.000 1.020 180 L CA -0.896 54.021 54.840 0.130 0.000 0.812 180 L CB 1.740 44.050 42.059 0.418 0.000 1.264 180 L HN 0.509 nan 8.230 nan 0.000 0.439 181 R N 0.861 121.346 120.500 -0.026 0.000 2.902 181 R HA 0.456 4.797 4.340 0.002 0.000 0.258 181 R C 0.665 177.019 176.300 0.090 0.000 1.071 181 R CA -1.116 54.948 56.100 -0.059 0.000 1.024 181 R CB 1.355 31.581 30.300 -0.123 0.000 1.184 181 R HN 0.382 nan 8.270 nan 0.000 0.492 182 I N 1.282 121.885 120.570 0.054 0.000 2.068 182 I HA -0.383 3.789 4.170 0.002 0.000 0.238 182 I C 2.777 178.942 176.117 0.079 0.000 1.046 182 I CA 1.834 63.171 61.300 0.062 0.000 1.306 182 I CB -1.446 36.575 38.000 0.036 0.000 1.023 182 I HN 0.892 nan 8.210 nan 0.000 0.399 183 C N 0.636 119.980 119.300 0.073 0.000 2.396 183 C HA -0.221 4.240 4.460 0.002 0.000 0.279 183 C C 2.200 177.252 174.990 0.104 0.000 1.229 183 C CA 1.128 60.191 59.018 0.076 0.000 1.801 183 C CB -1.754 26.028 27.740 0.070 0.000 2.050 183 C HN 0.488 nan 8.230 nan 0.000 0.491 184 D N 0.903 121.395 120.400 0.154 0.000 2.103 184 D HA -0.036 4.605 4.640 0.002 0.000 0.199 184 D C 2.037 178.508 176.300 0.285 0.000 0.978 184 D CA 1.108 55.260 54.000 0.253 0.000 0.829 184 D CB -0.444 40.562 40.800 0.343 0.000 0.981 184 D HN 0.467 nan 8.370 nan 0.000 0.464 185 L N 0.084 121.402 121.223 0.157 0.000 2.079 185 L HA -0.097 4.244 4.340 0.002 0.000 0.210 185 L C 1.526 178.342 176.870 -0.090 0.000 1.081 185 L CA 1.534 56.202 54.840 -0.286 0.000 0.752 185 L CB -0.292 41.635 42.059 -0.220 0.000 0.896 185 L HN 0.010 nan 8.230 nan 0.000 0.433 186 L N -1.038 120.192 121.223 0.012 0.000 2.418 186 L HA 0.089 4.431 4.340 0.002 0.000 0.218 186 L C 1.974 178.876 176.870 0.053 0.000 1.125 186 L CA 1.019 55.876 54.840 0.027 0.000 0.835 186 L CB -0.963 41.113 42.059 0.028 0.000 0.953 186 L HN 0.479 nan 8.230 nan 0.000 0.454 187 S N -1.370 114.378 115.700 0.080 0.000 2.305 187 S HA 0.037 4.508 4.470 0.002 0.000 0.239 187 S C 0.314 174.980 174.600 0.111 0.000 1.259 187 S CA -0.494 57.758 58.200 0.086 0.000 0.998 187 S CB -0.157 63.099 63.200 0.093 0.000 0.967 187 S HN 0.214 nan 8.310 nan 0.000 0.469 188 D N -0.187 120.281 120.400 0.113 0.000 2.450 188 D HA 0.085 4.726 4.640 0.002 0.000 0.247 188 D C 0.257 176.672 176.300 0.192 0.000 1.162 188 D CA -0.182 53.897 54.000 0.131 0.000 0.879 188 D CB 0.021 40.879 40.800 0.096 0.000 1.163 188 D HN 0.405 nan 8.370 nan 0.000 0.472 189 F N 2.934 122.917 119.950 0.055 0.000 2.367 189 F HA -0.017 4.511 4.527 0.002 0.000 0.298 189 F C 1.645 177.530 175.800 0.142 0.000 1.094 189 F CA 0.868 58.914 58.000 0.077 0.000 1.409 189 F CB 0.235 39.233 39.000 -0.004 0.000 1.064 189 F HN 0.453 nan 8.300 nan 0.000 0.528 190 D N 0.016 120.492 120.400 0.127 0.000 2.178 190 D HA -0.183 4.458 4.640 0.002 0.000 0.202 190 D C 1.961 178.258 176.300 -0.006 0.000 0.974 190 D CA 1.271 55.299 54.000 0.047 0.000 0.841 190 D CB -0.111 40.734 40.800 0.075 0.000 0.953 190 D HN 0.371 nan 8.370 nan 0.000 0.478 191 E N 0.700 120.917 120.200 0.028 0.000 2.046 191 E HA -0.147 4.205 4.350 0.002 0.000 0.190 191 E C 1.925 178.521 176.600 -0.006 0.000 0.982 191 E CA 0.562 56.972 56.400 0.018 0.000 0.800 191 E CB -0.602 29.127 29.700 0.049 0.000 0.756 191 E HN 0.203 nan 8.360 nan 0.000 0.449 192 F N 1.060 120.924 119.950 -0.142 0.000 2.065 192 F HA -0.257 4.271 4.527 0.002 0.000 0.298 192 F C 2.293 177.956 175.800 -0.227 0.000 1.112 192 F CA 2.232 60.126 58.000 -0.176 0.000 1.212 192 F CB -0.660 38.181 39.000 -0.265 0.000 0.975 192 F HN 0.004 nan 8.300 nan 0.000 0.476 193 S N 0.610 116.169 115.700 -0.235 0.000 2.402 193 S HA -0.237 4.234 4.470 0.002 0.000 0.233 193 S C 2.260 176.788 174.600 -0.121 0.000 1.030 193 S CA 1.028 59.092 58.200 -0.227 0.000 1.003 193 S CB -0.964 62.084 63.200 -0.253 0.000 0.813 193 S HN 0.599 nan 8.310 nan 0.000 0.477 194 A N 1.982 124.729 122.820 -0.123 0.000 1.858 194 A HA -0.111 4.210 4.320 0.002 0.000 0.216 194 A C 2.203 179.704 177.584 -0.138 0.000 1.190 194 A CA 1.348 53.323 52.037 -0.103 0.000 0.617 194 A CB -0.459 18.495 19.000 -0.077 0.000 0.827 194 A HN 0.415 nan 8.150 nan 0.000 0.443 195 R N -2.226 118.171 120.500 -0.172 0.000 2.115 195 R HA -0.016 4.326 4.340 0.002 0.000 0.226 195 R C 1.984 178.142 176.300 -0.237 0.000 1.100 195 R CA 1.223 57.212 56.100 -0.185 0.000 0.980 195 R CB -0.405 29.794 30.300 -0.167 0.000 0.875 195 R HN 0.598 nan 8.270 nan 0.000 0.445 196 F N 2.284 121.937 119.950 -0.496 0.000 2.102 196 F HA -0.199 4.329 4.527 0.002 0.000 0.298 196 F C 1.816 177.431 175.800 -0.307 0.000 1.105 196 F CA 1.621 59.304 58.000 -0.528 0.000 1.239 196 F CB 0.042 38.634 39.000 -0.681 0.000 0.991 196 F HN -0.205 nan 8.300 nan 0.000 0.474 197 K N -0.014 120.288 120.400 -0.163 0.000 2.057 197 K HA -0.224 4.097 4.320 0.002 0.000 0.207 197 K C 2.036 178.518 176.600 -0.198 0.000 1.049 197 K CA 1.718 57.917 56.287 -0.146 0.000 0.931 197 K CB -0.567 31.897 32.500 -0.061 0.000 0.714 197 K HN 0.442 nan 8.250 nan 0.000 0.440 198 N N 0.620 119.167 118.700 -0.254 0.000 2.142 198 N HA -0.155 4.586 4.740 0.002 0.000 0.186 198 N C 1.880 177.250 175.510 -0.233 0.000 1.023 198 N CA 0.399 53.299 53.050 -0.250 0.000 0.852 198 N CB 0.072 38.439 38.487 -0.200 0.000 0.998 198 N HN 0.005 nan 8.380 nan 0.000 0.424 199 L N 1.300 122.346 121.223 -0.295 0.000 2.017 199 L HA -0.018 4.324 4.340 0.002 0.000 0.208 199 L C 2.248 178.778 176.870 -0.567 0.000 1.073 199 L CA 1.745 56.392 54.840 -0.321 0.000 0.745 199 L CB -1.009 40.951 42.059 -0.164 0.000 0.894 199 L HN 0.170 nan 8.230 nan 0.000 0.432 200 A N -1.028 121.272 122.820 -0.866 0.000 1.865 200 A HA -0.308 4.013 4.320 0.002 0.000 0.217 200 A C 2.153 179.381 177.584 -0.595 0.000 1.191 200 A CA 2.084 53.381 52.037 -1.234 0.000 0.623 200 A CB -1.211 17.073 19.000 -1.194 0.000 0.826 200 A HN 0.658 nan 8.150 nan 0.000 0.444 201 H N -0.191 118.611 119.070 -0.447 0.000 2.353 201 H HA -0.174 4.384 4.556 0.002 0.000 0.298 201 H C 2.275 177.477 175.328 -0.211 0.000 1.103 201 H CA 1.991 57.881 56.048 -0.264 0.000 1.293 201 H CB -0.302 29.338 29.762 -0.202 0.000 1.372 201 H HN 0.669 nan 8.280 nan 0.000 0.501 202 Q N -0.578 119.141 119.800 -0.135 0.000 2.096 202 Q HA -0.204 4.137 4.340 0.002 0.000 0.204 202 Q C 1.922 177.873 176.000 -0.081 0.000 0.982 202 Q CA 1.782 57.503 55.803 -0.137 0.000 0.850 202 Q CB -0.238 28.369 28.738 -0.217 0.000 0.901 202 Q HN 0.739 nan 8.270 nan 0.000 0.422 203 H N 0.045 119.073 119.070 -0.070 0.000 2.395 203 H HA -0.061 4.497 4.556 0.002 0.000 0.299 203 H C 2.044 177.401 175.328 0.049 0.000 1.070 203 H CA 0.753 56.821 56.048 0.032 0.000 1.356 203 H CB 0.243 30.022 29.762 0.028 0.000 1.401 203 H HN 0.267 nan 8.280 nan 0.000 0.524 204 Q N 0.042 119.867 119.800 0.042 0.000 2.291 204 Q HA -0.095 4.246 4.340 0.002 0.000 0.206 204 Q C 2.080 178.088 176.000 0.014 0.000 0.976 204 Q CA 1.233 57.039 55.803 0.004 0.000 0.875 204 Q CB 0.229 28.883 28.738 -0.141 0.000 0.927 204 Q HN 0.344 nan 8.270 nan 0.000 0.450 205 S N 0.058 115.762 115.700 0.007 0.000 2.461 205 S HA 0.001 4.472 4.470 0.002 0.000 0.228 205 S C 1.727 176.304 174.600 -0.037 0.000 1.005 205 S CA 0.741 58.933 58.200 -0.015 0.000 0.942 205 S CB 0.061 63.253 63.200 -0.013 0.000 0.776 205 S HN 0.350 nan 8.310 nan 0.000 0.514 206 M N -0.336 119.270 119.600 0.010 0.000 2.248 206 M HA 0.170 4.652 4.480 0.002 0.000 0.265 206 M C -0.494 175.486 176.300 -0.534 0.000 1.079 206 M CA 1.122 56.337 55.300 -0.141 0.000 1.150 206 M CB 0.157 32.854 32.600 0.161 0.000 1.366 206 M HN 0.147 nan 8.290 nan 0.000 0.433 207 F N 0.512 120.480 119.950 0.030 0.000 2.691 207 F HA 0.317 4.845 4.527 0.002 0.000 0.371 207 F C -1.751 174.047 175.800 -0.003 0.000 1.159 207 F CA -2.356 55.653 58.000 0.014 0.000 1.174 207 F CB 0.397 39.407 39.000 0.017 0.000 1.419 207 F HN -0.115 nan 8.300 nan 0.000 0.514 208 P HA -0.212 nan 4.420 nan 0.000 0.217 208 P C 1.434 178.760 177.300 0.043 0.000 1.148 208 P CA 1.874 64.987 63.100 0.022 0.000 0.828 208 P CB -0.095 31.600 31.700 -0.009 0.000 0.783 209 T N -3.397 111.204 114.554 0.078 0.000 3.163 209 T HA 0.027 4.378 4.350 0.002 0.000 0.260 209 T C 0.805 175.550 174.700 0.075 0.000 1.156 209 T CA -0.290 61.853 62.100 0.071 0.000 1.072 209 T CB -0.915 68.004 68.868 0.084 0.000 0.937 209 T HN -0.089 nan 8.240 nan 0.000 0.528 210 L N 3.671 124.954 121.223 0.100 0.000 2.361 210 L HA 0.304 4.645 4.340 0.002 0.000 0.278 210 L C 0.068 176.952 176.870 0.024 0.000 1.113 210 L CA -0.564 54.321 54.840 0.074 0.000 0.849 210 L CB 0.287 42.416 42.059 0.116 0.000 1.155 210 L HN 0.396 nan 8.230 nan 0.000 0.452 211 E N 6.104 126.318 120.200 0.024 0.000 2.156 211 E HA 0.507 4.859 4.350 0.002 0.000 0.279 211 E C -1.205 175.409 176.600 0.024 0.000 0.965 211 E CA -0.779 55.627 56.400 0.011 0.000 0.789 211 E CB 1.620 31.333 29.700 0.022 0.000 1.098 211 E HN 0.405 nan 8.360 nan 0.000 0.397 212 I N 2.864 123.430 120.570 -0.007 0.000 2.447 212 I HA 0.131 4.303 4.170 0.002 0.000 0.287 212 I C -0.575 175.569 176.117 0.045 0.000 1.023 212 I CA -0.951 60.363 61.300 0.025 0.000 1.083 212 I CB 1.341 39.284 38.000 -0.096 0.000 1.245 212 I HN 0.692 nan 8.210 nan 0.000 0.434 213 D N 6.687 127.153 120.400 0.110 0.000 2.558 213 D HA 0.170 4.812 4.640 0.002 0.000 0.221 213 D C 1.193 177.593 176.300 0.167 0.000 1.143 213 D CA -0.173 53.894 54.000 0.111 0.000 1.010 213 D CB 0.643 41.510 40.800 0.111 0.000 1.068 213 D HN 0.276 nan 8.370 nan 0.000 0.511 214 V N 3.040 123.046 119.914 0.154 0.000 2.225 214 V HA -0.351 3.770 4.120 0.002 0.000 0.252 214 V C 2.150 178.396 176.094 0.254 0.000 1.055 214 V CA 2.075 64.528 62.300 0.255 0.000 1.032 214 V CB -0.568 31.359 31.823 0.173 0.000 0.655 214 V HN 0.435 nan 8.190 nan 0.000 0.458 215 E N 0.363 120.659 120.200 0.160 0.000 2.160 215 E HA -0.100 4.251 4.350 0.002 0.000 0.195 215 E C 2.134 178.798 176.600 0.107 0.000 0.991 215 E CA 1.206 57.681 56.400 0.124 0.000 0.810 215 E CB -0.853 28.900 29.700 0.090 0.000 0.742 215 E HN 0.643 nan 8.360 nan 0.000 0.466 216 G N 0.466 109.333 108.800 0.113 0.000 2.453 216 G HA2 -0.320 3.641 3.960 0.002 0.000 0.215 216 G HA3 -0.320 3.641 3.960 0.002 0.000 0.215 216 G C 1.417 176.382 174.900 0.109 0.000 1.201 216 G CA 0.788 45.946 45.100 0.096 0.000 0.784 216 G HN 0.253 nan 8.290 nan 0.000 0.545 217 Q N -0.392 119.515 119.800 0.178 0.000 2.020 217 Q HA 0.038 4.379 4.340 0.002 0.000 0.202 217 Q C 2.541 178.578 176.000 0.062 0.000 0.982 217 Q CA 0.800 56.727 55.803 0.207 0.000 0.838 217 Q CB -0.397 28.588 28.738 0.411 0.000 0.899 217 Q HN 0.326 nan 8.270 nan 0.000 0.423 218 L N 1.129 122.329 121.223 -0.038 0.000 2.081 218 L HA -0.228 4.113 4.340 0.002 0.000 0.212 218 L C 1.966 178.888 176.870 0.086 0.000 1.080 218 L CA 1.762 56.482 54.840 -0.201 0.000 0.754 218 L CB -0.405 41.596 42.059 -0.096 0.000 0.893 218 L HN 0.202 nan 8.230 nan 0.000 0.433 219 K N 0.139 120.578 120.400 0.065 0.000 2.001 219 K HA -0.138 4.184 4.320 0.002 0.000 0.208 219 K C 2.061 178.608 176.600 -0.088 0.000 1.048 219 K CA 1.158 57.453 56.287 0.013 0.000 0.932 219 K CB -0.331 32.166 32.500 -0.005 0.000 0.715 219 K HN 0.421 nan 8.250 nan 0.000 0.437 220 R N 0.700 121.142 120.500 -0.097 0.000 2.096 220 R HA -0.104 4.238 4.340 0.002 0.000 0.240 220 R C 2.556 178.673 176.300 -0.306 0.000 1.139 220 R CA 1.327 57.259 56.100 -0.280 0.000 0.952 220 R CB -0.684 29.523 30.300 -0.154 0.000 0.854 220 R HN 0.136 nan 8.270 nan 0.000 0.436 221 L N 1.028 122.283 121.223 0.052 0.000 2.013 221 L HA -0.255 4.087 4.340 0.002 0.000 0.212 221 L C 2.742 179.639 176.870 0.046 0.000 1.073 221 L CA 1.587 56.571 54.840 0.240 0.000 0.753 221 L CB -0.522 41.656 42.059 0.197 0.000 0.890 221 L HN 0.228 nan 8.230 nan 0.000 0.432 222 K N 0.045 120.373 120.400 -0.119 0.000 2.103 222 K HA -0.179 4.143 4.320 0.002 0.000 0.207 222 K C 1.985 178.329 176.600 -0.426 0.000 1.048 222 K CA 1.457 57.345 56.287 -0.664 0.000 0.930 222 K CB -0.244 31.671 32.500 -0.974 0.000 0.716 222 K HN 0.393 nan 8.250 nan 0.000 0.444 223 G N 0.468 109.055 108.800 -0.355 0.000 2.414 223 G HA2 -0.206 3.756 3.960 0.002 0.000 0.215 223 G HA3 -0.206 3.756 3.960 0.002 0.000 0.215 223 G C 1.158 175.904 174.900 -0.257 0.000 1.188 223 G CA 0.500 45.385 45.100 -0.359 0.000 0.783 223 G HN 0.222 nan 8.290 nan 0.000 0.537 224 F N 2.198 122.073 119.950 -0.125 0.000 2.115 224 F HA -0.109 4.420 4.527 0.002 0.000 0.300 224 F C 3.079 178.861 175.800 -0.030 0.000 1.092 224 F CA 0.627 58.591 58.000 -0.060 0.000 1.245 224 F CB -0.938 38.104 39.000 0.070 0.000 0.995 224 F HN 0.257 nan 8.300 nan 0.000 0.481 225 A N 0.115 122.998 122.820 0.105 0.000 1.884 225 A HA -0.249 4.072 4.320 0.002 0.000 0.219 225 A C 2.213 179.800 177.584 0.005 0.000 1.197 225 A CA 2.140 54.188 52.037 0.018 0.000 0.637 225 A CB -0.703 18.240 19.000 -0.095 0.000 0.827 225 A HN 0.329 nan 8.150 nan 0.000 0.450 226 E N -0.938 119.230 120.200 -0.053 0.000 2.208 226 E HA -0.140 4.211 4.350 0.002 0.000 0.193 226 E C 2.054 178.639 176.600 -0.024 0.000 0.988 226 E CA 1.186 57.553 56.400 -0.055 0.000 0.828 226 E CB -0.305 29.335 29.700 -0.101 0.000 0.763 226 E HN 0.658 nan 8.360 nan 0.000 0.478 227 R N 0.783 121.278 120.500 -0.007 0.000 2.062 227 R HA 0.070 4.411 4.340 0.002 0.000 0.229 227 R C 2.287 178.691 176.300 0.173 0.000 1.128 227 R CA 0.780 56.883 56.100 0.004 0.000 0.960 227 R CB -0.344 29.841 30.300 -0.191 0.000 0.855 227 R HN 0.192 nan 8.270 nan 0.000 0.432 228 I N 0.058 120.790 120.570 0.269 0.000 2.406 228 I HA -0.163 4.008 4.170 0.002 0.000 0.249 228 I C 2.300 178.486 176.117 0.114 0.000 1.122 228 I CA 0.725 62.181 61.300 0.260 0.000 1.431 228 I CB -0.183 37.963 38.000 0.242 0.000 1.087 228 I HN 0.238 nan 8.210 nan 0.000 0.424 229 R N 1.637 122.181 120.500 0.073 0.000 2.224 229 R HA -0.240 4.101 4.340 0.002 0.000 0.251 229 R C -0.656 175.655 176.300 0.018 0.000 1.123 229 R CA 3.035 59.155 56.100 0.032 0.000 0.944 229 R CB -1.841 28.465 30.300 0.009 0.000 0.910 229 R HN 0.318 nan 8.270 nan 0.000 0.440 230 P HA -0.168 nan 4.420 nan 0.000 0.221 230 P C 1.023 178.315 177.300 -0.012 0.000 1.145 230 P CA 1.685 64.779 63.100 -0.009 0.000 0.795 230 P CB -0.092 31.593 31.700 -0.025 0.000 0.775 231 M N -1.150 118.453 119.600 0.004 0.000 2.435 231 M HA 0.037 4.518 4.480 0.002 0.000 0.265 231 M C 0.781 177.078 176.300 -0.006 0.000 1.104 231 M CA 0.316 55.615 55.300 -0.002 0.000 1.140 231 M CB -0.083 32.533 32.600 0.027 0.000 1.372 231 M HN -0.311 nan 8.290 nan 0.000 0.456 232 V N 1.694 121.614 119.914 0.010 0.000 2.999 232 V HA 0.100 4.221 4.120 0.002 0.000 0.307 232 V C 0.281 176.381 176.094 0.009 0.000 1.084 232 V CA 0.347 62.657 62.300 0.016 0.000 1.155 232 V CB 0.521 32.360 31.823 0.027 0.000 0.975 232 V HN 0.423 nan 8.190 nan 0.000 0.490 233 R N 0.770 121.291 120.500 0.035 0.000 2.741 233 R HA 0.285 4.627 4.340 0.002 0.000 0.274 233 R C -1.582 174.787 176.300 0.115 0.000 1.029 233 R CA -0.967 55.158 56.100 0.043 0.000 0.880 233 R CB 1.161 31.444 30.300 -0.029 0.000 1.264 233 R HN 0.788 nan 8.270 nan 0.000 0.465 234 D N -0.142 120.341 120.400 0.138 0.000 2.365 234 D HA 0.191 4.832 4.640 0.002 0.000 0.237 234 D C 1.045 177.532 176.300 0.311 0.000 1.190 234 D CA 0.144 54.259 54.000 0.191 0.000 0.867 234 D CB 1.103 41.997 40.800 0.157 0.000 1.050 234 D HN 0.609 nan 8.370 nan 0.000 0.491 235 G N 2.425 111.450 108.800 0.376 0.000 2.432 235 G HA2 -0.211 3.751 3.960 0.002 0.000 0.219 235 G HA3 -0.211 3.751 3.960 0.002 0.000 0.219 235 G C 1.483 176.633 174.900 0.418 0.000 1.135 235 G CA 0.501 45.951 45.100 0.583 0.000 0.767 235 G HN 0.485 nan 8.290 nan 0.000 0.550 236 V N -0.169 119.936 119.914 0.317 0.000 2.261 236 V HA -0.213 3.908 4.120 0.002 0.000 0.246 236 V C 2.260 178.502 176.094 0.246 0.000 1.047 236 V CA 1.858 64.304 62.300 0.242 0.000 1.015 236 V CB -0.762 31.170 31.823 0.183 0.000 0.642 236 V HN 0.483 nan 8.190 nan 0.000 0.446 237 Y N 0.027 120.420 120.300 0.154 0.000 2.181 237 Y HA -0.273 4.279 4.550 0.002 0.000 0.288 237 Y C 2.263 178.272 175.900 0.183 0.000 1.146 237 Y CA 1.767 59.957 58.100 0.150 0.000 1.164 237 Y CB -0.418 38.110 38.460 0.113 0.000 0.982 237 Y HN 0.239 nan 8.280 nan 0.000 0.515 238 F N -0.130 119.914 119.950 0.156 0.000 2.025 238 F HA -0.368 4.160 4.527 0.002 0.000 0.297 238 F C 2.251 177.946 175.800 -0.174 0.000 1.132 238 F CA 2.011 59.987 58.000 -0.040 0.000 1.191 238 F CB -0.310 38.586 39.000 -0.173 0.000 0.963 238 F HN 0.031 nan 8.300 nan 0.000 0.481 239 M N -0.545 118.846 119.600 -0.349 0.000 2.117 239 M HA -0.231 4.251 4.480 0.002 0.000 0.262 239 M C 2.117 178.274 176.300 -0.238 0.000 1.065 239 M CA 1.592 56.647 55.300 -0.407 0.000 1.114 239 M CB -1.574 30.958 32.600 -0.113 0.000 1.361 239 M HN 0.429 nan 8.290 nan 0.000 0.408 240 Y N 1.702 121.893 120.300 -0.182 0.000 2.070 240 Y HA -0.249 4.302 4.550 0.002 0.000 0.280 240 Y C 2.307 178.126 175.900 -0.134 0.000 1.148 240 Y CA 1.942 59.974 58.100 -0.112 0.000 1.125 240 Y CB -0.238 38.115 38.460 -0.177 0.000 0.975 240 Y HN 0.229 nan 8.280 nan 0.000 0.492 241 E N 0.239 120.268 120.200 -0.285 0.000 2.118 241 E HA -0.251 4.101 4.350 0.002 0.000 0.195 241 E C 2.366 178.782 176.600 -0.307 0.000 0.992 241 E CA 1.186 57.382 56.400 -0.342 0.000 0.804 241 E CB -0.650 28.804 29.700 -0.410 0.000 0.741 241 E HN 0.602 nan 8.360 nan 0.000 0.458 242 A N 1.029 123.614 122.820 -0.391 0.000 1.902 242 A HA -0.121 4.201 4.320 0.002 0.000 0.217 242 A C 2.340 179.734 177.584 -0.316 0.000 1.181 242 A CA 1.035 52.838 52.037 -0.389 0.000 0.623 242 A CB -0.619 18.023 19.000 -0.598 0.000 0.818 242 A HN 0.186 nan 8.150 nan 0.000 0.443 243 L N -1.769 119.251 121.223 -0.338 0.000 2.291 243 L HA -0.087 4.255 4.340 0.002 0.000 0.214 243 L C 1.916 178.451 176.870 -0.557 0.000 1.120 243 L CA 1.002 55.602 54.840 -0.400 0.000 0.799 243 L CB -0.341 41.471 42.059 -0.412 0.000 0.925 243 L HN 0.493 nan 8.230 nan 0.000 0.446 244 H N -1.521 117.291 119.070 -0.430 0.000 2.874 244 H HA 0.224 4.781 4.556 0.002 0.000 0.264 244 H C 1.354 176.540 175.328 -0.236 0.000 1.007 244 H CA 0.189 56.021 56.048 -0.361 0.000 1.207 244 H CB 0.204 29.652 29.762 -0.522 0.000 1.487 244 H HN 0.175 nan 8.280 nan 0.000 0.505 245 G N 1.457 110.179 108.800 -0.129 0.000 2.489 245 G HA2 0.191 4.153 3.960 0.002 0.000 0.271 245 G HA3 0.191 4.153 3.960 0.002 0.000 0.271 245 G C -1.760 173.086 174.900 -0.090 0.000 1.427 245 G CA -1.095 43.950 45.100 -0.093 0.000 1.057 245 G HN 0.026 nan 8.290 nan 0.000 0.532 246 P HA 0.116 nan 4.420 nan 0.000 0.265 246 P C -2.413 174.840 177.300 -0.078 0.000 1.187 246 P CA -0.613 62.452 63.100 -0.059 0.000 0.766 246 P CB -0.118 31.557 31.700 -0.041 0.000 0.820 247 P HA 0.031 nan 4.420 nan 0.000 0.261 247 P C -0.333 176.922 177.300 -0.075 0.000 1.173 247 P CA 0.785 63.837 63.100 -0.081 0.000 0.760 247 P CB 0.637 32.299 31.700 -0.063 0.000 0.783 248 K N 2.158 122.504 120.400 -0.090 0.000 2.480 248 K HA 0.427 4.748 4.320 0.002 0.000 0.258 248 K C -0.380 176.177 176.600 -0.071 0.000 0.990 248 K CA -0.988 55.252 56.287 -0.078 0.000 0.857 248 K CB 2.357 34.796 32.500 -0.101 0.000 1.384 248 K HN 0.296 nan 8.250 nan 0.000 0.446 249 K N 1.673 122.044 120.400 -0.049 0.000 2.316 249 K HA 0.366 4.688 4.320 0.002 0.000 0.267 249 K C -0.974 175.607 176.600 -0.033 0.000 1.025 249 K CA -0.606 55.662 56.287 -0.033 0.000 0.896 249 K CB 1.591 34.085 32.500 -0.010 0.000 1.124 249 K HN 0.181 nan 8.250 nan 0.000 0.451 250 V N 4.507 124.396 119.914 -0.041 0.000 2.435 250 V HA 0.365 4.486 4.120 0.002 0.000 0.290 250 V C -0.661 175.432 176.094 -0.002 0.000 1.030 250 V CA -1.004 61.278 62.300 -0.030 0.000 0.881 250 V CB 1.438 33.222 31.823 -0.064 0.000 0.983 250 V HN 0.541 nan 8.190 nan 0.000 0.445 251 L N 6.126 127.361 121.223 0.020 0.000 2.346 251 L HA 0.754 5.095 4.340 0.002 0.000 0.276 251 L C -0.620 176.277 176.870 0.045 0.000 1.006 251 L CA -0.088 54.770 54.840 0.030 0.000 0.817 251 L CB 2.009 44.083 42.059 0.025 0.000 1.272 251 L HN 0.435 nan 8.230 nan 0.000 0.421 252 V N 4.449 124.388 119.914 0.042 0.000 2.384 252 V HA 0.402 4.523 4.120 0.002 0.000 0.287 252 V C -0.210 175.913 176.094 0.048 0.000 1.020 252 V CA -0.655 61.679 62.300 0.056 0.000 0.850 252 V CB 1.419 33.274 31.823 0.053 0.000 0.987 252 V HN 0.816 nan 8.190 nan 0.000 0.436 253 E N 4.006 124.237 120.200 0.052 0.000 2.044 253 E HA 0.499 4.851 4.350 0.002 0.000 0.282 253 E C 0.470 177.114 176.600 0.074 0.000 1.031 253 E CA -0.400 56.029 56.400 0.048 0.000 0.824 253 E CB 1.066 30.802 29.700 0.059 0.000 1.076 253 E HN 0.838 nan 8.360 nan 0.000 0.395 254 G N 2.866 111.700 108.800 0.056 0.000 2.569 254 G HA2 0.467 4.428 3.960 0.002 0.000 0.249 254 G HA3 0.467 4.428 3.960 0.002 0.000 0.249 254 G C -0.656 174.323 174.900 0.131 0.000 1.216 254 G CA -0.011 45.135 45.100 0.077 0.000 0.845 254 G HN 0.624 nan 8.290 nan 0.000 0.568 255 A N 0.778 123.693 122.820 0.159 0.000 2.384 255 A HA 0.778 5.099 4.320 0.002 0.000 0.312 255 A C 0.433 178.121 177.584 0.174 0.000 1.113 255 A CA -0.074 52.112 52.037 0.248 0.000 0.779 255 A CB 0.722 19.826 19.000 0.174 0.000 1.307 255 A HN 1.130 nan 8.150 nan 0.000 0.436 256 N N -0.951 117.871 118.700 0.204 0.000 1.191 256 N HA -0.032 4.709 4.740 0.002 0.000 0.120 256 N C -0.068 175.512 175.510 0.117 0.000 0.826 256 N CA 1.513 54.654 53.050 0.151 0.000 0.876 256 N CB -0.814 37.748 38.487 0.126 0.000 1.050 256 N HN 2.148 nan 8.380 nan 0.000 0.603 257 A N -1.513 121.370 122.820 0.106 0.000 2.540 257 A HA 0.816 5.137 4.320 0.002 0.000 0.291 257 A C 0.574 178.192 177.584 0.057 0.000 1.083 257 A CA 0.166 52.246 52.037 0.072 0.000 0.650 257 A CB 0.117 19.147 19.000 0.050 0.000 1.292 257 A HN 1.196 nan 8.150 nan 0.000 0.435 258 A N -0.314 122.519 122.820 0.022 0.000 1.869 258 A HA -0.051 4.270 4.320 0.002 0.000 0.218 258 A C 1.484 179.081 177.584 0.022 0.000 1.203 258 A CA 2.091 54.130 52.037 0.003 0.000 0.638 258 A CB -0.664 18.309 19.000 -0.045 0.000 0.831 258 A HN 0.949 nan 8.150 nan 0.000 0.450 259 L N -0.537 120.611 121.223 -0.125 0.000 2.675 259 L HA 0.081 4.422 4.340 0.002 0.000 0.238 259 L C 1.440 178.421 176.870 0.185 0.000 1.155 259 L CA 1.003 55.766 54.840 -0.128 0.000 0.881 259 L CB -0.937 40.617 42.059 -0.842 0.000 1.008 259 L HN 0.427 nan 8.230 nan 0.000 0.443 260 L N -1.533 119.811 121.223 0.202 0.000 2.766 260 L HA 0.155 4.497 4.340 0.002 0.000 0.242 260 L C 0.885 177.867 176.870 0.186 0.000 1.136 260 L CA -0.137 54.865 54.840 0.269 0.000 0.933 260 L CB 0.484 42.691 42.059 0.247 0.000 1.241 260 L HN 0.146 nan 8.230 nan 0.000 0.522 261 D N 1.097 121.601 120.400 0.173 0.000 2.458 261 D HA -0.078 4.563 4.640 0.002 0.000 0.243 261 D C 1.223 177.590 176.300 0.112 0.000 1.146 261 D CA -0.019 54.064 54.000 0.138 0.000 0.877 261 D CB 1.588 42.514 40.800 0.211 0.000 1.176 261 D HN 0.022 nan 8.370 nan 0.000 0.461 262 I N 4.080 124.670 120.570 0.035 0.000 2.315 262 I HA -0.257 3.914 4.170 0.002 0.000 0.251 262 I C 1.478 177.573 176.117 -0.036 0.000 1.125 262 I CA 1.639 62.960 61.300 0.034 0.000 1.392 262 I CB -0.001 37.967 38.000 -0.054 0.000 1.065 262 I HN 0.454 nan 8.210 nan 0.000 0.424 263 D N -0.830 119.443 120.400 -0.211 0.000 2.290 263 D HA -0.021 4.620 4.640 0.002 0.000 0.224 263 D C 1.717 177.689 176.300 -0.547 0.000 0.967 263 D CA 1.177 54.851 54.000 -0.544 0.000 0.893 263 D CB 0.030 40.214 40.800 -1.027 0.000 1.037 263 D HN 0.359 nan 8.370 nan 0.000 0.477 264 F N 1.205 121.216 119.950 0.103 0.000 2.746 264 F HA 0.257 4.785 4.527 0.002 0.000 0.297 264 F C 1.736 177.733 175.800 0.328 0.000 1.113 264 F CA -0.368 57.757 58.000 0.209 0.000 1.367 264 F CB -0.241 38.812 39.000 0.088 0.000 1.111 264 F HN -0.182 nan 8.300 nan 0.000 0.590 265 G N 0.010 109.035 108.800 0.376 0.000 2.489 265 G HA2 0.244 4.205 3.960 0.002 0.000 0.271 265 G HA3 0.244 4.205 3.960 0.002 0.000 0.271 265 G C 0.299 175.460 174.900 0.435 0.000 1.427 265 G CA 0.040 45.368 45.100 0.380 0.000 1.057 265 G HN 0.167 nan 8.290 nan 0.000 0.532 266 T N -1.988 112.862 114.554 0.493 0.000 4.099 266 T HA 0.172 4.523 4.350 0.002 0.000 0.223 266 T C 0.131 175.056 174.700 0.376 0.000 0.968 266 T CA -0.503 61.893 62.100 0.494 0.000 0.966 266 T CB -0.855 68.378 68.868 0.608 0.000 1.328 266 T HN 0.319 nan 8.240 nan 0.000 0.783 267 Y N 3.725 124.131 120.300 0.177 0.000 2.904 267 Y HA 0.112 4.663 4.550 0.002 0.000 0.336 267 Y C -1.133 174.734 175.900 -0.056 0.000 1.263 267 Y CA -1.493 56.629 58.100 0.036 0.000 1.547 267 Y CB 0.865 39.332 38.460 0.013 0.000 1.272 267 Y HN 0.283 nan 8.280 nan 0.000 0.596 268 P HA -0.002 nan 4.420 nan 0.000 0.253 268 P C -0.688 176.121 177.300 -0.818 0.000 1.260 268 P CA 0.448 62.752 63.100 -1.326 0.000 0.800 268 P CB -0.144 30.805 31.700 -1.251 0.000 1.162 269 F N 2.113 121.988 119.950 -0.125 0.000 2.573 269 F HA 0.211 4.740 4.527 0.004 0.000 0.349 269 F C 1.121 176.955 175.800 0.057 0.000 1.213 269 F CA -0.674 57.306 58.000 -0.034 0.000 1.300 269 F CB -0.275 38.715 39.000 -0.016 0.000 1.661 269 F HN -0.179 nan 8.300 nan 0.000 0.616 270 V N -2.617 117.368 119.914 0.119 0.000 3.181 270 V HA 0.690 4.811 4.120 0.002 0.000 0.307 270 V C -0.321 175.830 176.094 0.095 0.000 1.310 270 V CA -0.885 61.512 62.300 0.162 0.000 1.067 270 V CB 1.554 33.483 31.823 0.177 0.000 1.081 270 V HN 0.155 nan 8.190 nan 0.000 0.453 271 T N -0.535 114.077 114.554 0.096 0.000 2.912 271 T HA 0.427 4.778 4.350 0.002 0.000 0.280 271 T C 0.730 175.431 174.700 0.002 0.000 0.989 271 T CA 0.326 62.460 62.100 0.057 0.000 0.995 271 T CB 1.443 70.351 68.868 0.068 0.000 1.077 271 T HN 0.944 nan 8.240 nan 0.000 0.531 272 S N 1.578 117.251 115.700 -0.045 0.000 2.679 272 S HA 0.261 4.732 4.470 0.002 0.000 0.233 272 S C 0.205 174.484 174.600 -0.535 0.000 0.951 272 S CA -0.495 57.606 58.200 -0.164 0.000 0.973 272 S CB -0.502 62.682 63.200 -0.027 0.000 0.778 272 S HN 0.771 nan 8.310 nan 0.000 0.477 273 S N 0.528 115.966 115.700 -0.437 0.000 2.661 273 S HA 0.501 4.972 4.470 0.002 0.000 0.285 273 S C -1.080 173.403 174.600 -0.196 0.000 1.138 273 S CA -1.177 56.716 58.200 -0.511 0.000 0.855 273 S CB 0.719 63.592 63.200 -0.545 0.000 1.136 273 S HN 0.188 nan 8.310 nan 0.000 0.484 274 N N 0.359 118.978 118.700 -0.136 0.000 2.415 274 N HA 0.309 5.051 4.740 0.002 0.000 0.246 274 N C 0.117 175.633 175.510 0.009 0.000 1.078 274 N CA -0.477 52.556 53.050 -0.027 0.000 0.942 274 N CB 0.374 38.860 38.487 -0.001 0.000 1.140 274 N HN 0.631 nan 8.380 nan 0.000 0.501 275 C N 0.333 119.657 119.300 0.040 0.000 2.618 275 C HA 0.039 4.500 4.460 0.002 0.000 0.264 275 C C 1.504 176.523 174.990 0.048 0.000 1.334 275 C CA -0.385 58.664 59.018 0.052 0.000 1.731 275 C CB -1.897 25.886 27.740 0.070 0.000 1.852 275 C HN 0.717 nan 8.230 nan 0.000 0.566 276 T N -1.763 112.820 114.554 0.047 0.000 2.770 276 T HA 0.278 4.629 4.350 0.002 0.000 0.281 276 T C 1.259 175.944 174.700 -0.024 0.000 0.981 276 T CA -0.157 61.938 62.100 -0.009 0.000 0.955 276 T CB 0.959 69.807 68.868 -0.033 0.000 1.060 276 T HN -0.029 nan 8.240 nan 0.000 0.531 277 V N 1.303 121.166 119.914 -0.085 0.000 2.453 277 V HA -0.044 4.078 4.120 0.002 0.000 0.252 277 V C 2.530 178.598 176.094 -0.043 0.000 1.068 277 V CA 2.707 64.963 62.300 -0.073 0.000 1.070 277 V CB -1.408 30.333 31.823 -0.136 0.000 0.664 277 V HN 1.113 nan 8.190 nan 0.000 0.461 278 G N -0.796 107.982 108.800 -0.037 0.000 2.470 278 G HA2 -0.138 3.823 3.960 0.002 0.000 0.220 278 G HA3 -0.138 3.823 3.960 0.002 0.000 0.220 278 G C 1.509 176.417 174.900 0.013 0.000 1.121 278 G CA 0.708 45.803 45.100 -0.007 0.000 0.766 278 G HN 0.690 nan 8.290 nan 0.000 0.553 279 G N 0.356 109.167 108.800 0.019 0.000 2.470 279 G HA2 -0.081 3.881 3.960 0.002 0.000 0.220 279 G HA3 -0.081 3.881 3.960 0.002 0.000 0.220 279 G C 1.665 176.585 174.900 0.034 0.000 1.121 279 G CA 1.026 46.141 45.100 0.025 0.000 0.766 279 G HN 0.327 nan 8.290 nan 0.000 0.553 280 V N 0.419 120.350 119.914 0.028 0.000 2.307 280 V HA -0.192 3.930 4.120 0.002 0.000 0.245 280 V C 2.996 179.118 176.094 0.047 0.000 1.045 280 V CA 1.714 64.038 62.300 0.039 0.000 1.024 280 V CB -0.691 31.145 31.823 0.023 0.000 0.651 280 V HN 0.484 nan 8.190 nan 0.000 0.449 281 C N 0.729 120.049 119.300 0.033 0.000 2.432 281 C HA -0.139 4.322 4.460 0.002 0.000 0.277 281 C C 3.163 178.186 174.990 0.054 0.000 1.249 281 C CA 1.777 60.818 59.018 0.039 0.000 1.725 281 C CB -1.276 26.478 27.740 0.023 0.000 2.028 281 C HN 0.764 nan 8.230 nan 0.000 0.477 282 T N -1.449 113.133 114.554 0.047 0.000 2.985 282 T HA 0.036 4.388 4.350 0.002 0.000 0.266 282 T C 1.740 176.481 174.700 0.068 0.000 1.076 282 T CA 1.663 63.794 62.100 0.052 0.000 1.135 282 T CB -0.466 68.424 68.868 0.036 0.000 0.890 282 T HN 0.516 nan 8.240 nan 0.000 0.480 283 G N 0.328 109.170 108.800 0.071 0.000 2.880 283 G HA2 0.371 4.332 3.960 0.002 0.000 0.209 283 G HA3 0.371 4.332 3.960 0.002 0.000 0.209 283 G C 1.155 176.120 174.900 0.108 0.000 1.157 283 G CA -0.002 45.147 45.100 0.081 0.000 0.779 283 G HN 0.540 nan 8.290 nan 0.000 0.539 284 L N -1.081 120.221 121.223 0.132 0.000 3.128 284 L HA 0.313 4.655 4.340 0.002 0.000 0.277 284 L C 1.481 178.466 176.870 0.191 0.000 1.171 284 L CA 0.240 55.203 54.840 0.205 0.000 1.008 284 L CB 0.699 42.883 42.059 0.210 0.000 1.442 284 L HN 0.203 nan 8.230 nan 0.000 0.584 285 G N 2.723 111.606 108.800 0.138 0.000 2.298 285 G HA2 -0.261 3.700 3.960 0.002 0.000 0.287 285 G HA3 -0.261 3.700 3.960 0.002 0.000 0.287 285 G C -0.076 174.896 174.900 0.120 0.000 1.075 285 G CA 0.598 45.773 45.100 0.125 0.000 0.960 285 G HN 0.471 nan 8.290 nan 0.000 0.502 286 I N -2.482 118.146 120.570 0.097 0.000 2.608 286 I HA 0.826 4.997 4.170 0.002 0.000 0.295 286 I C -2.280 173.872 176.117 0.059 0.000 1.049 286 I CA -3.198 58.152 61.300 0.084 0.000 1.063 286 I CB 2.636 40.669 38.000 0.056 0.000 1.248 286 I HN -0.045 nan 8.210 nan 0.000 0.424 287 P HA 0.279 nan 4.420 nan 0.000 0.276 287 P C -2.225 175.081 177.300 0.010 0.000 1.244 287 P CA -1.477 61.645 63.100 0.037 0.000 0.801 287 P CB 0.336 32.067 31.700 0.051 0.000 1.006 288 P HA -0.165 nan 4.420 nan 0.000 0.223 288 P C 1.171 178.454 177.300 -0.028 0.000 1.144 288 P CA 1.477 64.564 63.100 -0.021 0.000 0.783 288 P CB -0.066 31.617 31.700 -0.027 0.000 0.771 289 Q N -0.619 119.169 119.800 -0.019 0.000 2.472 289 Q HA 0.007 4.348 4.340 0.002 0.000 0.208 289 Q C 0.697 176.669 176.000 -0.047 0.000 0.958 289 Q CA 0.768 56.553 55.803 -0.028 0.000 0.932 289 Q CB -0.716 28.014 28.738 -0.013 0.000 1.007 289 Q HN 0.223 nan 8.270 nan 0.000 0.508 290 N N 0.333 119.005 118.700 -0.046 0.000 2.238 290 N HA 0.303 5.044 4.740 0.002 0.000 0.222 290 N C -0.980 174.490 175.510 -0.066 0.000 1.133 290 N CA -0.062 52.944 53.050 -0.073 0.000 0.854 290 N CB 0.841 39.283 38.487 -0.075 0.000 1.041 290 N HN 0.185 nan 8.380 nan 0.000 0.510 291 I N 0.235 120.771 120.570 -0.057 0.000 2.330 291 I HA 0.360 4.531 4.170 0.002 0.000 0.289 291 I C 1.111 177.186 176.117 -0.071 0.000 1.001 291 I CA -0.678 60.586 61.300 -0.060 0.000 1.193 291 I CB 1.521 39.489 38.000 -0.054 0.000 1.345 291 I HN 0.090 nan 8.210 nan 0.000 0.461 292 G N 5.325 114.077 108.800 -0.080 0.000 3.348 292 G HA2 0.094 4.055 3.960 0.002 0.000 0.180 292 G HA3 0.094 4.055 3.960 0.002 0.000 0.180 292 G C -0.009 174.818 174.900 -0.121 0.000 1.915 292 G CA -0.225 44.824 45.100 -0.086 0.000 0.937 292 G HN 0.488 nan 8.290 nan 0.000 0.564 293 D N 0.360 120.653 120.400 -0.178 0.000 2.389 293 D HA 0.339 4.981 4.640 0.002 0.000 0.247 293 D C -0.587 175.445 176.300 -0.446 0.000 1.128 293 D CA 0.345 54.134 54.000 -0.352 0.000 0.884 293 D CB 2.232 42.693 40.800 -0.566 0.000 1.194 293 D HN -0.104 nan 8.370 nan 0.000 0.441 294 V N 3.947 123.647 119.914 -0.356 0.000 2.357 294 V HA 0.111 4.232 4.120 0.002 0.000 0.281 294 V C -0.875 175.213 176.094 -0.011 0.000 1.015 294 V CA -0.773 61.432 62.300 -0.159 0.000 0.827 294 V CB 0.288 32.094 31.823 -0.028 0.000 1.018 294 V HN 0.332 nan 8.190 nan 0.000 0.432 295 Y N 2.153 122.564 120.300 0.186 0.000 2.308 295 Y HA 0.651 5.202 4.550 0.002 0.000 0.329 295 Y C 0.995 176.935 175.900 0.067 0.000 1.111 295 Y CA -0.901 57.287 58.100 0.148 0.000 1.179 295 Y CB 1.444 39.990 38.460 0.142 0.000 1.201 295 Y HN 0.610 nan 8.280 nan 0.000 0.483 296 G N 2.176 110.929 108.800 -0.077 0.000 2.335 296 G HA2 0.487 4.448 3.960 0.002 0.000 0.314 296 G HA3 0.487 4.448 3.960 0.002 0.000 0.314 296 G C -1.232 173.458 174.900 -0.349 0.000 1.129 296 G CA -0.604 44.092 45.100 -0.674 0.000 0.912 296 G HN 0.473 nan 8.290 nan 0.000 0.443 297 V N 3.161 122.955 119.914 -0.200 0.000 2.408 297 V HA 0.265 4.387 4.120 0.002 0.000 0.267 297 V C 0.009 176.012 176.094 -0.151 0.000 1.047 297 V CA -0.469 61.747 62.300 -0.140 0.000 0.937 297 V CB 1.054 32.812 31.823 -0.109 0.000 0.999 297 V HN 0.460 nan 8.190 nan 0.000 0.472 298 V N 5.466 125.303 119.914 -0.128 0.000 2.407 298 V HA 0.370 4.491 4.120 0.002 0.000 0.291 298 V C 0.191 176.256 176.094 -0.049 0.000 1.018 298 V CA -0.963 61.280 62.300 -0.095 0.000 0.842 298 V CB 1.581 33.345 31.823 -0.099 0.000 0.996 298 V HN 0.867 nan 8.190 nan 0.000 0.426 299 K N 3.170 123.529 120.400 -0.068 0.000 2.237 299 K HA 0.464 4.785 4.320 0.002 0.000 0.270 299 K C 1.280 177.866 176.600 -0.023 0.000 1.015 299 K CA 0.225 56.439 56.287 -0.122 0.000 0.949 299 K CB 1.395 33.729 32.500 -0.278 0.000 0.976 299 K HN 0.767 nan 8.250 nan 0.000 0.472 300 A N 3.824 126.685 122.820 0.068 0.000 2.125 300 A HA -0.061 4.261 4.320 0.002 0.000 0.219 300 A C -0.108 177.771 177.584 0.491 0.000 1.156 300 A CA 1.069 53.330 52.037 0.373 0.000 0.671 300 A CB -0.590 18.703 19.000 0.488 0.000 0.794 300 A HN 0.720 nan 8.150 nan 0.000 0.459 301 Y N -4.322 116.161 120.300 0.306 0.000 2.677 301 Y HA 0.715 5.267 4.550 0.003 0.000 0.334 301 Y C -0.310 175.770 175.900 0.300 0.000 1.154 301 Y CA -1.408 56.891 58.100 0.333 0.000 1.070 301 Y CB 0.285 38.896 38.460 0.251 0.000 1.294 301 Y HN -0.188 nan 8.280 nan 0.000 0.475 302 T N 1.522 116.357 114.554 0.468 0.000 2.895 302 T HA 0.665 5.016 4.350 0.002 0.000 0.283 302 T C -0.502 174.498 174.700 0.499 0.000 1.014 302 T CA -0.509 61.837 62.100 0.411 0.000 1.037 302 T CB 1.309 70.531 68.868 0.591 0.000 1.006 302 T HN 0.888 nan 8.240 nan 0.000 0.468 303 T N -0.002 114.706 114.554 0.256 0.000 2.903 303 T HA 0.790 5.141 4.350 0.002 0.000 0.299 303 T C -0.876 173.809 174.700 -0.025 0.000 1.093 303 T CA -1.161 61.069 62.100 0.216 0.000 1.002 303 T CB 2.240 71.216 68.868 0.180 0.000 1.127 303 T HN 0.700 nan 8.240 nan 0.000 0.488 304 R N 0.592 121.022 120.500 -0.117 0.000 2.584 304 R HA 0.706 5.047 4.340 0.002 0.000 0.276 304 R C -2.199 174.042 176.300 -0.098 0.000 1.046 304 R CA -0.853 55.069 56.100 -0.296 0.000 0.906 304 R CB 2.311 32.035 30.300 -0.960 0.000 1.215 304 R HN 0.657 nan 8.270 nan 0.000 0.449 305 V N 5.097 124.973 119.914 -0.065 0.000 2.409 305 V HA 0.905 5.026 4.120 0.002 0.000 0.290 305 V C -0.354 175.722 176.094 -0.030 0.000 1.017 305 V CA 0.904 63.199 62.300 -0.007 0.000 0.841 305 V CB 0.830 32.682 31.823 0.049 0.000 1.003 305 V HN 1.116 nan 8.190 nan 0.000 0.426 306 G N 6.397 115.170 108.800 -0.046 0.000 2.343 306 G HA2 0.087 4.048 3.960 0.002 0.000 0.465 306 G HA3 0.087 4.048 3.960 0.002 0.000 0.465 306 G C -1.247 173.583 174.900 -0.117 0.000 1.282 306 G CA -0.577 44.495 45.100 -0.046 0.000 0.996 306 G HN 0.684 nan 8.290 nan 0.000 0.521 307 I N 1.271 121.765 120.570 -0.127 0.000 2.764 307 I HA 0.676 4.847 4.170 0.002 0.000 0.294 307 I C 1.263 177.028 176.117 -0.587 0.000 1.045 307 I CA 1.189 62.299 61.300 -0.316 0.000 1.340 307 I CB 0.244 38.068 38.000 -0.293 0.000 1.436 307 I HN 2.198 nan 8.210 nan 0.000 0.567 308 G N 2.828 111.148 108.800 -0.799 0.000 2.375 308 G HA2 0.374 4.335 3.960 0.002 0.000 0.663 308 G HA3 0.374 4.335 3.960 0.002 0.000 0.663 308 G C -0.706 173.976 174.900 -0.364 0.000 1.391 308 G CA -0.479 44.164 45.100 -0.762 0.000 0.949 308 G HN 0.881 nan 8.290 nan 0.000 0.646 309 A N 0.254 122.968 122.820 -0.176 0.000 2.561 309 A HA 0.523 4.845 4.320 0.002 0.000 0.234 309 A C -0.193 177.383 177.584 -0.014 0.000 1.055 309 A CA 0.832 52.848 52.037 -0.035 0.000 0.756 309 A CB 0.206 19.241 19.000 0.058 0.000 0.986 309 A HN 1.983 nan 8.150 nan 0.000 0.505 310 F N 4.540 124.418 119.950 -0.119 0.000 3.167 310 F HA 0.422 4.953 4.527 0.007 0.000 0.389 310 F C -2.442 173.415 175.800 0.094 0.000 1.233 310 F CA -2.383 55.566 58.000 -0.085 0.000 1.238 310 F CB 1.069 39.935 39.000 -0.223 0.000 1.971 310 F HN 0.346 nan 8.300 nan 0.000 0.651 311 P HA -0.180 nan 4.420 nan 0.000 0.215 311 P C 1.480 178.964 177.300 0.307 0.000 1.163 311 P CA 2.575 65.852 63.100 0.294 0.000 0.894 311 P CB 0.142 32.008 31.700 0.276 0.000 0.791 312 T N -3.918 110.905 114.554 0.447 0.000 3.188 312 T HA 0.077 4.429 4.350 0.002 0.000 0.250 312 T C 0.513 175.181 174.700 -0.054 0.000 1.077 312 T CA -0.378 61.968 62.100 0.411 0.000 0.967 312 T CB -0.863 68.403 68.868 0.662 0.000 1.006 312 T HN 0.139 nan 8.240 nan 0.000 0.552 313 E N 1.713 121.514 120.200 -0.665 0.000 2.502 313 E HA -0.056 4.295 4.350 0.002 0.000 0.261 313 E C -0.363 175.967 176.600 -0.449 0.000 0.974 313 E CA 0.140 55.867 56.400 -1.122 0.000 0.936 313 E CB 0.349 29.410 29.700 -1.066 0.000 0.926 313 E HN 0.252 nan 8.360 nan 0.000 0.459 314 Q N 4.857 124.405 119.800 -0.419 0.000 2.560 314 Q HA 0.271 4.612 4.340 0.002 0.000 0.238 314 Q C -0.535 175.329 176.000 -0.228 0.000 1.079 314 Q CA -0.264 55.359 55.803 -0.299 0.000 0.866 314 Q CB 0.710 29.182 28.738 -0.443 0.000 1.153 314 Q HN 0.585 nan 8.270 nan 0.000 0.530 315 I N 3.366 123.836 120.570 -0.168 0.000 2.213 315 I HA 0.061 4.233 4.170 0.002 0.000 0.295 315 I C 0.007 176.064 176.117 -0.100 0.000 1.172 315 I CA -0.030 61.197 61.300 -0.122 0.000 1.443 315 I CB -0.606 37.336 38.000 -0.096 0.000 1.491 315 I HN 0.459 nan 8.210 nan 0.000 0.652 316 N N 1.687 120.320 118.700 -0.113 0.000 3.547 316 N HA 0.028 4.770 4.740 0.002 0.000 0.347 316 N C 0.307 175.754 175.510 -0.106 0.000 1.533 316 N CA -0.806 52.188 53.050 -0.094 0.000 0.848 316 N CB 0.474 38.910 38.487 -0.084 0.000 2.112 316 N HN 0.050 nan 8.380 nan 0.000 0.527 317 E N -0.802 119.343 120.200 -0.092 0.000 2.153 317 E HA 0.004 4.355 4.350 0.002 0.000 0.194 317 E C 1.117 177.637 176.600 -0.133 0.000 0.988 317 E CA 1.158 57.502 56.400 -0.094 0.000 0.811 317 E CB -0.055 29.603 29.700 -0.070 0.000 0.746 317 E HN 0.484 nan 8.360 nan 0.000 0.466 318 I N 0.282 120.750 120.570 -0.170 0.000 2.286 318 I HA -0.108 4.063 4.170 0.002 0.000 0.245 318 I C 2.462 178.376 176.117 -0.339 0.000 1.104 318 I CA 1.365 62.500 61.300 -0.275 0.000 1.397 318 I CB -1.561 36.218 38.000 -0.368 0.000 1.072 318 I HN 0.224 nan 8.210 nan 0.000 0.417 319 G N 1.086 109.709 108.800 -0.294 0.000 2.440 319 G HA2 -0.237 3.724 3.960 0.002 0.000 0.218 319 G HA3 -0.237 3.724 3.960 0.002 0.000 0.218 319 G C 1.253 176.045 174.900 -0.181 0.000 1.154 319 G CA 0.793 45.741 45.100 -0.253 0.000 0.767 319 G HN 0.343 nan 8.290 nan 0.000 0.552 320 D N 0.164 120.476 120.400 -0.146 0.000 2.144 320 D HA -0.078 4.563 4.640 0.002 0.000 0.200 320 D C 2.381 178.609 176.300 -0.119 0.000 0.978 320 D CA 0.527 54.463 54.000 -0.107 0.000 0.833 320 D CB -0.236 40.512 40.800 -0.087 0.000 0.961 320 D HN 0.281 nan 8.370 nan 0.000 0.470 321 L N 0.754 121.885 121.223 -0.154 0.000 2.056 321 L HA -0.072 4.270 4.340 0.002 0.000 0.207 321 L C 2.160 178.914 176.870 -0.193 0.000 1.078 321 L CA 1.280 56.026 54.840 -0.155 0.000 0.749 321 L CB -0.527 41.432 42.059 -0.167 0.000 0.901 321 L HN -0.038 nan 8.230 nan 0.000 0.433 322 L N -0.939 120.114 121.223 -0.282 0.000 2.005 322 L HA -0.187 4.154 4.340 0.002 0.000 0.207 322 L C 2.692 179.442 176.870 -0.199 0.000 1.072 322 L CA 1.409 56.007 54.840 -0.403 0.000 0.744 322 L CB -0.881 40.829 42.059 -0.581 0.000 0.895 322 L HN 0.384 nan 8.230 nan 0.000 0.433 323 Q N 0.501 120.238 119.800 -0.105 0.000 2.096 323 Q HA -0.252 4.089 4.340 0.002 0.000 0.204 323 Q C 1.925 177.931 176.000 0.010 0.000 0.982 323 Q CA 1.851 57.657 55.803 0.004 0.000 0.850 323 Q CB -0.316 28.429 28.738 0.012 0.000 0.901 323 Q HN 0.497 nan 8.270 nan 0.000 0.422 324 N N 0.272 118.947 118.700 -0.041 0.000 2.148 324 N HA -0.093 4.648 4.740 0.002 0.000 0.186 324 N C 1.834 177.296 175.510 -0.079 0.000 1.031 324 N CA 0.824 53.834 53.050 -0.067 0.000 0.848 324 N CB -0.016 38.428 38.487 -0.072 0.000 1.005 324 N HN 0.186 nan 8.380 nan 0.000 0.427 325 R N -0.416 120.068 120.500 -0.028 0.000 2.148 325 R HA -0.021 4.320 4.340 0.002 0.000 0.227 325 R C 1.957 178.385 176.300 0.213 0.000 1.103 325 R CA 1.209 57.346 56.100 0.061 0.000 0.983 325 R CB -0.274 30.019 30.300 -0.012 0.000 0.874 325 R HN 0.245 nan 8.270 nan 0.000 0.451 326 G N -1.257 107.637 108.800 0.157 0.000 2.880 326 G HA2 -0.103 3.858 3.960 0.002 0.000 0.209 326 G HA3 -0.103 3.858 3.960 0.002 0.000 0.209 326 G C -0.519 174.529 174.900 0.247 0.000 1.157 326 G CA -0.103 45.135 45.100 0.230 0.000 0.779 326 G HN 0.419 nan 8.290 nan 0.000 0.539 327 H N 0.168 119.210 119.070 -0.046 0.000 2.756 327 H HA -0.100 4.457 4.556 0.002 0.000 0.315 327 H C -0.161 174.929 175.328 -0.397 0.000 1.210 327 H CA 0.576 56.490 56.048 -0.223 0.000 1.150 327 H CB -1.756 27.723 29.762 -0.472 0.000 1.463 327 H HN 0.330 nan 8.280 nan 0.000 0.427 328 E N 0.704 120.917 120.200 0.021 0.000 1.802 328 E HA 0.143 4.494 4.350 0.002 0.000 0.265 328 E C 0.139 176.838 176.600 0.165 0.000 1.168 328 E CA -0.004 56.423 56.400 0.044 0.000 1.033 328 E CB -0.622 29.164 29.700 0.142 0.000 1.095 328 E HN 0.568 nan 8.360 nan 0.000 0.436 329 W N -0.178 121.172 121.300 0.082 0.000 2.957 329 W HA 0.583 5.244 4.660 0.001 0.000 0.336 329 W C 0.158 176.715 176.519 0.063 0.000 1.087 329 W CA -1.860 55.520 57.345 0.059 0.000 1.235 329 W CB 0.159 29.644 29.460 0.041 0.000 1.399 329 W HN 0.290 nan 8.180 nan 0.000 0.480 330 G N 2.029 111.004 108.800 0.292 0.000 2.115 330 G HA2 0.104 4.066 3.960 0.002 0.000 0.244 330 G HA3 0.104 4.066 3.960 0.002 0.000 0.244 330 G C 0.348 175.398 174.900 0.250 0.000 1.105 330 G CA 0.078 45.303 45.100 0.208 0.000 0.893 330 G HN 0.803 nan 8.290 nan 0.000 0.443 331 V N 2.673 122.676 119.914 0.148 0.000 3.041 331 V HA -0.069 4.052 4.120 0.002 0.000 0.260 331 V C 2.501 178.746 176.094 0.250 0.000 1.105 331 V CA 2.167 64.558 62.300 0.151 0.000 1.125 331 V CB -0.204 31.640 31.823 0.036 0.000 0.730 331 V HN 0.790 nan 8.190 nan 0.000 0.479 332 T N -0.845 113.843 114.554 0.224 0.000 3.038 332 T HA -0.011 4.340 4.350 0.002 0.000 0.244 332 T C 1.755 176.527 174.700 0.120 0.000 1.016 332 T CA 1.292 63.527 62.100 0.224 0.000 1.098 332 T CB 0.270 69.256 68.868 0.197 0.000 0.954 332 T HN 0.659 nan 8.240 nan 0.000 0.469 333 T N -1.747 112.879 114.554 0.120 0.000 3.003 333 T HA 0.448 4.800 4.350 0.002 0.000 0.261 333 T C 1.815 176.570 174.700 0.091 0.000 1.003 333 T CA 0.806 62.955 62.100 0.082 0.000 0.917 333 T CB 0.344 69.251 68.868 0.064 0.000 1.084 333 T HN 0.411 nan 8.240 nan 0.000 0.522 334 G N 2.212 111.105 108.800 0.156 0.000 2.189 334 G HA2 -0.305 3.657 3.960 0.002 0.000 0.267 334 G HA3 -0.305 3.657 3.960 0.002 0.000 0.267 334 G C 0.226 175.205 174.900 0.131 0.000 0.975 334 G CA 0.072 45.262 45.100 0.150 0.000 0.644 334 G HN 0.689 nan 8.290 nan 0.000 0.537 335 R N 0.516 121.094 120.500 0.130 0.000 2.537 335 R HA 0.306 4.647 4.340 0.002 0.000 0.280 335 R C 0.747 177.142 176.300 0.159 0.000 1.058 335 R CA 0.013 56.176 56.100 0.106 0.000 1.057 335 R CB 0.526 30.873 30.300 0.078 0.000 0.973 335 R HN 0.313 nan 8.270 nan 0.000 0.438 336 K N 3.589 124.064 120.400 0.126 0.000 2.383 336 K HA 0.023 4.344 4.320 0.002 0.000 0.286 336 K C -0.290 176.384 176.600 0.124 0.000 1.051 336 K CA -0.037 56.341 56.287 0.152 0.000 0.974 336 K CB 0.554 33.110 32.500 0.094 0.000 0.968 336 K HN 0.378 nan 8.250 nan 0.000 0.475 337 R N 3.750 124.338 120.500 0.147 0.000 2.539 337 R HA 0.174 4.515 4.340 0.002 0.000 0.275 337 R C -0.077 176.304 176.300 0.136 0.000 1.077 337 R CA -0.458 55.718 56.100 0.126 0.000 1.097 337 R CB 0.708 31.086 30.300 0.130 0.000 1.018 337 R HN 0.569 nan 8.270 nan 0.000 0.483 338 R N 0.834 121.428 120.500 0.157 0.000 2.490 338 R HA 0.238 4.580 4.340 0.002 0.000 0.280 338 R C -0.502 176.019 176.300 0.369 0.000 1.077 338 R CA -0.195 56.035 56.100 0.217 0.000 1.065 338 R CB 0.637 31.109 30.300 0.287 0.000 1.003 338 R HN 0.517 nan 8.270 nan 0.000 0.470 339 C N 1.202 120.636 119.300 0.225 0.000 2.634 339 C HA 0.882 5.343 4.460 0.002 0.000 0.313 339 C C 0.482 175.465 174.990 -0.011 0.000 1.198 339 C CA -0.507 58.658 59.018 0.246 0.000 1.605 339 C CB 1.631 29.430 27.740 0.098 0.000 2.196 339 C HN 0.990 nan 8.230 nan 0.000 0.486 340 G N 0.321 109.238 108.800 0.194 0.000 2.682 340 G HA2 0.630 4.592 3.960 0.002 0.000 0.290 340 G HA3 0.630 4.592 3.960 0.002 0.000 0.290 340 G C -1.544 173.486 174.900 0.217 0.000 1.425 340 G CA -0.652 44.422 45.100 -0.043 0.000 0.807 340 G HN 0.725 nan 8.290 nan 0.000 0.482 341 W N -0.818 120.667 121.300 0.309 0.000 1.975 341 W HA 0.476 5.133 4.660 -0.004 0.000 0.359 341 W C 0.786 177.577 176.519 0.454 0.000 1.363 341 W CA -0.521 57.041 57.345 0.362 0.000 1.376 341 W CB 0.521 30.190 29.460 0.349 0.000 1.231 341 W HN 0.400 nan 8.180 nan 0.000 0.641 342 L N 2.409 124.074 121.223 0.736 0.000 2.483 342 L HA 0.049 4.390 4.340 0.002 0.000 0.276 342 L C -0.194 176.956 176.870 0.467 0.000 1.213 342 L CA 0.789 55.943 54.840 0.524 0.000 0.843 342 L CB 0.132 42.466 42.059 0.459 0.000 1.107 342 L HN 0.251 nan 8.230 nan 0.000 0.487 343 D N 4.060 124.679 120.400 0.364 0.000 2.469 343 D HA 0.171 4.813 4.640 0.002 0.000 0.251 343 D C 0.680 177.078 176.300 0.164 0.000 1.173 343 D CA -0.274 53.909 54.000 0.304 0.000 0.882 343 D CB 1.002 42.055 40.800 0.421 0.000 1.129 343 D HN 0.612 nan 8.370 nan 0.000 0.549 344 L N 2.771 124.054 121.223 0.099 0.000 2.291 344 L HA -0.084 4.257 4.340 0.002 0.000 0.214 344 L C 2.332 179.210 176.870 0.013 0.000 1.120 344 L CA 0.436 55.304 54.840 0.047 0.000 0.799 344 L CB -0.153 41.925 42.059 0.032 0.000 0.925 344 L HN 0.440 nan 8.230 nan 0.000 0.446 345 M N 0.185 119.754 119.600 -0.051 0.000 2.059 345 M HA -0.207 4.274 4.480 0.002 0.000 0.259 345 M C 2.525 178.856 176.300 0.051 0.000 1.072 345 M CA 2.000 57.267 55.300 -0.054 0.000 1.117 345 M CB -0.880 31.481 32.600 -0.399 0.000 1.320 345 M HN 0.326 nan 8.290 nan 0.000 0.408 346 I N -1.893 118.691 120.570 0.024 0.000 2.286 346 I HA -0.269 3.902 4.170 0.002 0.000 0.248 346 I C 2.129 178.184 176.117 -0.104 0.000 1.115 346 I CA 1.415 62.575 61.300 -0.233 0.000 1.392 346 I CB -0.684 37.120 38.000 -0.327 0.000 1.065 346 I HN 0.159 nan 8.210 nan 0.000 0.418 347 L N 0.640 121.854 121.223 -0.016 0.000 2.046 347 L HA -0.134 4.207 4.340 0.002 0.000 0.208 347 L C 2.966 179.903 176.870 0.111 0.000 1.077 347 L CA 1.501 56.365 54.840 0.041 0.000 0.747 347 L CB -0.561 41.517 42.059 0.032 0.000 0.896 347 L HN 0.189 nan 8.230 nan 0.000 0.432 348 R N -1.251 119.306 120.500 0.094 0.000 2.092 348 R HA -0.203 4.138 4.340 0.002 0.000 0.231 348 R C 2.289 178.661 176.300 0.120 0.000 1.119 348 R CA 1.448 57.623 56.100 0.126 0.000 0.970 348 R CB -0.383 29.975 30.300 0.098 0.000 0.864 348 R HN 0.260 nan 8.270 nan 0.000 0.440 349 Y N 0.666 120.933 120.300 -0.057 0.000 2.181 349 Y HA -0.162 4.389 4.550 0.003 0.000 0.288 349 Y C 2.062 177.860 175.900 -0.169 0.000 1.146 349 Y CA 1.238 59.262 58.100 -0.127 0.000 1.164 349 Y CB -0.478 37.803 38.460 -0.298 0.000 0.982 349 Y HN 0.055 nan 8.280 nan 0.000 0.515 350 A N -0.637 122.077 122.820 -0.176 0.000 1.940 350 A HA -0.272 4.050 4.320 0.002 0.000 0.219 350 A C 2.065 179.454 177.584 -0.325 0.000 1.176 350 A CA 2.049 53.951 52.037 -0.225 0.000 0.631 350 A CB -1.275 17.777 19.000 0.086 0.000 0.814 350 A HN 0.712 nan 8.150 nan 0.000 0.446 351 H N -0.695 118.267 119.070 -0.180 0.000 2.423 351 H HA 0.058 4.615 4.556 0.002 0.000 0.297 351 H C 1.881 176.973 175.328 -0.394 0.000 1.075 351 H CA 1.916 57.782 56.048 -0.303 0.000 1.342 351 H CB -0.291 29.518 29.762 0.078 0.000 1.395 351 H HN 0.438 nan 8.280 nan 0.000 0.530 352 M N -0.960 118.386 119.600 -0.424 0.000 2.117 352 M HA -0.157 4.325 4.480 0.002 0.000 0.262 352 M C 2.109 178.065 176.300 -0.573 0.000 1.065 352 M CA 1.449 56.474 55.300 -0.459 0.000 1.114 352 M CB 0.084 32.498 32.600 -0.309 0.000 1.361 352 M HN 0.170 nan 8.290 nan 0.000 0.408 353 V N 0.154 119.644 119.914 -0.707 0.000 2.535 353 V HA -0.145 3.976 4.120 0.002 0.000 0.246 353 V C 1.696 177.400 176.094 -0.649 0.000 1.045 353 V CA 1.364 63.201 62.300 -0.771 0.000 1.058 353 V CB -0.601 30.605 31.823 -1.028 0.000 0.689 353 V HN 0.457 nan 8.190 nan 0.000 0.461 354 N N 0.165 118.419 118.700 -0.743 0.000 2.405 354 N HA 0.092 4.833 4.740 0.002 0.000 0.175 354 N C 1.460 176.576 175.510 -0.656 0.000 1.051 354 N CA 0.978 53.593 53.050 -0.725 0.000 0.899 354 N CB 0.305 38.185 38.487 -1.012 0.000 1.000 354 N HN 0.502 nan 8.380 nan 0.000 0.451 355 G N 1.774 110.126 108.800 -0.747 0.000 2.359 355 G HA2 -0.284 3.678 3.960 0.002 0.000 0.298 355 G HA3 -0.284 3.678 3.960 0.002 0.000 0.298 355 G C -0.262 174.541 174.900 -0.161 0.000 1.030 355 G CA -0.203 44.578 45.100 -0.532 0.000 1.149 355 G HN 0.279 nan 8.290 nan 0.000 0.512 356 F N -0.046 120.036 119.950 0.220 0.000 2.572 356 F HA 0.258 4.786 4.527 0.002 0.000 0.370 356 F C 2.172 178.076 175.800 0.173 0.000 1.103 356 F CA 0.516 58.629 58.000 0.190 0.000 1.286 356 F CB 0.744 39.856 39.000 0.188 0.000 1.105 356 F HN 0.272 nan 8.300 nan 0.000 0.583 357 T N -0.282 114.442 114.554 0.284 0.000 3.051 357 T HA 0.544 4.895 4.350 0.002 0.000 0.255 357 T C 0.360 175.204 174.700 0.241 0.000 1.085 357 T CA 0.380 62.593 62.100 0.189 0.000 1.109 357 T CB 0.163 69.075 68.868 0.074 0.000 0.921 357 T HN 0.741 nan 8.240 nan 0.000 0.488 358 A N 0.173 123.186 122.820 0.321 0.000 2.586 358 A HA 0.685 5.006 4.320 0.002 0.000 0.291 358 A C -1.727 175.985 177.584 0.213 0.000 1.062 358 A CA -1.076 51.132 52.037 0.285 0.000 0.666 358 A CB 0.636 19.846 19.000 0.351 0.000 1.281 358 A HN 0.296 nan 8.150 nan 0.000 0.421 359 L N 0.054 121.312 121.223 0.057 0.000 2.313 359 L HA 0.872 5.213 4.340 0.002 0.000 0.268 359 L C 0.324 177.214 176.870 0.033 0.000 1.010 359 L CA -0.937 53.884 54.840 -0.032 0.000 0.814 359 L CB 2.122 44.110 42.059 -0.118 0.000 1.304 359 L HN 0.967 nan 8.230 nan 0.000 0.441 360 A N 2.066 124.897 122.820 0.018 0.000 2.363 360 A HA 0.577 4.898 4.320 0.002 0.000 0.296 360 A C -1.150 176.442 177.584 0.013 0.000 1.237 360 A CA -0.363 51.719 52.037 0.076 0.000 0.773 360 A CB 0.868 19.871 19.000 0.005 0.000 1.153 360 A HN 0.482 nan 8.150 nan 0.000 0.473 361 L N 4.131 125.383 121.223 0.049 0.000 2.268 361 L HA 0.515 4.857 4.340 0.002 0.000 0.289 361 L C 0.700 177.615 176.870 0.074 0.000 1.064 361 L CA 0.489 55.366 54.840 0.061 0.000 0.824 361 L CB 0.558 42.679 42.059 0.102 0.000 1.202 361 L HN 0.727 nan 8.230 nan 0.000 0.433 362 T N 0.869 115.447 114.554 0.039 0.000 2.944 362 T HA 0.443 4.795 4.350 0.002 0.000 0.284 362 T C 0.216 174.952 174.700 0.061 0.000 1.010 362 T CA -0.775 61.341 62.100 0.027 0.000 1.025 362 T CB 1.033 69.882 68.868 -0.032 0.000 1.079 362 T HN 0.589 nan 8.240 nan 0.000 0.516 363 K N -0.040 120.403 120.400 0.072 0.000 3.071 363 K HA -0.165 4.157 4.320 0.002 0.000 0.265 363 K C 0.614 177.353 176.600 0.231 0.000 1.060 363 K CA 0.382 56.751 56.287 0.136 0.000 0.767 363 K CB -1.673 30.905 32.500 0.130 0.000 1.241 363 K HN 0.505 nan 8.250 nan 0.000 0.486 364 L N 1.998 123.347 121.223 0.209 0.000 2.083 364 L HA -0.164 4.177 4.340 0.002 0.000 0.209 364 L C 2.250 179.319 176.870 0.332 0.000 1.083 364 L CA 2.474 57.478 54.840 0.274 0.000 0.752 364 L CB -0.264 41.905 42.059 0.183 0.000 0.899 364 L HN 0.401 nan 8.230 nan 0.000 0.433 365 D N -0.660 119.883 120.400 0.237 0.000 2.263 365 D HA -0.240 4.401 4.640 0.002 0.000 0.208 365 D C 2.026 178.430 176.300 0.173 0.000 0.971 365 D CA 1.041 55.172 54.000 0.219 0.000 0.867 365 D CB -0.408 40.472 40.800 0.135 0.000 0.929 365 D HN 0.335 nan 8.370 nan 0.000 0.492 366 I N 0.995 121.671 120.570 0.178 0.000 2.361 366 I HA -0.170 4.001 4.170 0.002 0.000 0.251 366 I C 2.373 178.493 176.117 0.006 0.000 1.133 366 I CA 0.632 61.995 61.300 0.106 0.000 1.413 366 I CB -0.795 37.320 38.000 0.191 0.000 1.073 366 I HN 0.112 nan 8.210 nan 0.000 0.424 367 L N -0.091 121.161 121.223 0.049 0.000 2.591 367 L HA -0.033 4.308 4.340 0.002 0.000 0.228 367 L C 1.718 178.303 176.870 -0.475 0.000 1.133 367 L CA 0.076 54.813 54.840 -0.172 0.000 0.880 367 L CB -0.552 41.428 42.059 -0.132 0.000 1.033 367 L HN 0.106 nan 8.230 nan 0.000 0.450 368 D N 0.770 121.050 120.400 -0.200 0.000 2.203 368 D HA -0.181 4.460 4.640 0.002 0.000 0.199 368 D C 2.153 178.199 176.300 -0.423 0.000 0.997 368 D CA 1.750 55.579 54.000 -0.285 0.000 0.863 368 D CB 0.042 40.869 40.800 0.046 0.000 0.928 368 D HN 0.389 nan 8.370 nan 0.000 0.458 369 V N -2.000 117.734 119.914 -0.300 0.000 3.506 369 V HA 0.158 4.279 4.120 0.002 0.000 0.263 369 V C 0.970 176.910 176.094 -0.256 0.000 1.203 369 V CA -0.080 62.079 62.300 -0.234 0.000 1.133 369 V CB -0.474 31.264 31.823 -0.141 0.000 0.802 369 V HN -0.049 nan 8.190 nan 0.000 0.459 370 L N 1.119 122.143 121.223 -0.331 0.000 2.397 370 L HA 0.274 4.616 4.340 0.002 0.000 0.271 370 L C 1.661 178.364 176.870 -0.279 0.000 1.148 370 L CA 0.126 54.814 54.840 -0.252 0.000 0.825 370 L CB 1.214 43.153 42.059 -0.200 0.000 1.117 370 L HN 0.114 nan 8.230 nan 0.000 0.456 371 S N 0.906 116.502 115.700 -0.173 0.000 2.414 371 S HA -0.038 4.433 4.470 0.002 0.000 0.227 371 S C 0.276 174.790 174.600 -0.144 0.000 1.022 371 S CA 0.640 58.752 58.200 -0.146 0.000 0.958 371 S CB -0.022 63.121 63.200 -0.095 0.000 0.797 371 S HN 0.792 nan 8.310 nan 0.000 0.493 372 E N -0.279 119.836 120.200 -0.141 0.000 2.383 372 E HA 0.627 4.978 4.350 0.002 0.000 0.275 372 E C -1.566 174.913 176.600 -0.201 0.000 0.918 372 E CA -0.853 55.453 56.400 -0.157 0.000 0.764 372 E CB 1.474 31.090 29.700 -0.140 0.000 1.252 372 E HN 0.076 nan 8.360 nan 0.000 0.449 373 I N 1.690 122.096 120.570 -0.274 0.000 2.468 373 I HA 0.316 4.487 4.170 0.002 0.000 0.285 373 I C -0.591 175.141 176.117 -0.641 0.000 1.039 373 I CA -0.932 60.120 61.300 -0.414 0.000 1.074 373 I CB 1.818 39.724 38.000 -0.157 0.000 1.228 373 I HN 0.344 nan 8.210 nan 0.000 0.436 374 K N 4.859 124.391 120.400 -1.447 0.000 2.218 374 K HA 0.629 4.950 4.320 0.002 0.000 0.276 374 K C -0.878 175.385 176.600 -0.561 0.000 1.022 374 K CA -0.520 55.091 56.287 -1.125 0.000 0.946 374 K CB 1.888 33.356 32.500 -1.720 0.000 1.000 374 K HN 0.282 nan 8.250 nan 0.000 0.468 375 V N 1.912 121.799 119.914 -0.045 0.000 2.525 375 V HA 0.281 4.402 4.120 0.002 0.000 0.299 375 V C 0.238 176.507 176.094 0.292 0.000 1.034 375 V CA -1.151 61.282 62.300 0.223 0.000 0.863 375 V CB 1.773 33.678 31.823 0.137 0.000 0.999 375 V HN 0.951 nan 8.190 nan 0.000 0.423 376 G N 3.488 112.453 108.800 0.275 0.000 2.365 376 G HA2 0.422 4.383 3.960 0.002 0.000 0.249 376 G HA3 0.422 4.383 3.960 0.002 0.000 0.249 376 G C 0.686 175.579 174.900 -0.012 0.000 1.288 376 G CA 0.010 45.061 45.100 -0.082 0.000 0.887 376 G HN 0.966 nan 8.290 nan 0.000 0.524 377 I N -0.032 120.498 120.570 -0.067 0.000 4.244 377 I HA 0.373 4.544 4.170 0.002 0.000 0.318 377 I C 0.761 176.818 176.117 -0.101 0.000 1.282 377 I CA 0.077 61.366 61.300 -0.019 0.000 1.276 377 I CB 0.472 38.517 38.000 0.074 0.000 1.183 377 I HN 0.508 nan 8.210 nan 0.000 0.431 378 S N -0.708 114.890 115.700 -0.169 0.000 2.615 378 S HA 0.620 5.092 4.470 0.002 0.000 0.269 378 S C -1.576 172.920 174.600 -0.174 0.000 1.161 378 S CA -0.613 57.461 58.200 -0.210 0.000 0.817 378 S CB 1.667 64.826 63.200 -0.068 0.000 1.131 378 S HN 0.137 nan 8.310 nan 0.000 0.467 379 Y N 0.553 120.859 120.300 0.010 0.000 2.487 379 Y HA 0.725 5.275 4.550 0.001 0.000 0.337 379 Y C 0.138 176.028 175.900 -0.018 0.000 1.076 379 Y CA -1.205 56.891 58.100 -0.006 0.000 1.115 379 Y CB 1.743 40.201 38.460 -0.004 0.000 1.235 379 Y HN 0.684 nan 8.280 nan 0.000 0.468 380 K N 2.455 122.951 120.400 0.161 0.000 2.541 380 K HA 0.293 4.614 4.320 0.002 0.000 0.250 380 K C -0.257 176.369 176.600 0.043 0.000 0.950 380 K CA -0.574 55.757 56.287 0.074 0.000 0.805 380 K CB 2.678 35.213 32.500 0.058 0.000 1.166 380 K HN 0.422 nan 8.250 nan 0.000 0.430 381 L N 1.768 123.001 121.223 0.016 0.000 2.276 381 L HA 0.187 4.529 4.340 0.002 0.000 0.194 381 L C -0.020 176.850 176.870 0.001 0.000 1.099 381 L CA 1.378 56.217 54.840 -0.003 0.000 0.800 381 L CB 0.168 42.214 42.059 -0.021 0.000 0.994 381 L HN 0.658 nan 8.230 nan 0.000 0.475 382 N N 0.579 119.279 118.700 0.000 0.000 2.839 382 N HA 0.226 4.967 4.740 0.002 0.000 0.314 382 N C 0.980 176.495 175.510 0.008 0.000 1.449 382 N CA 0.725 53.777 53.050 0.003 0.000 1.050 382 N CB 0.589 39.075 38.487 -0.000 0.000 1.364 382 N HN 0.517 nan 8.380 nan 0.000 0.512 383 G N 1.224 110.033 108.800 0.014 0.000 2.257 383 G HA2 -0.351 3.610 3.960 0.002 0.000 0.267 383 G HA3 -0.351 3.610 3.960 0.002 0.000 0.267 383 G C 0.174 175.084 174.900 0.016 0.000 0.984 383 G CA 0.785 45.895 45.100 0.018 0.000 0.626 383 G HN 0.569 nan 8.290 nan 0.000 0.540 384 K N 0.476 120.882 120.400 0.010 0.000 2.156 384 K HA 0.727 5.048 4.320 0.002 0.000 0.271 384 K C 0.277 176.880 176.600 0.006 0.000 0.995 384 K CA -1.073 55.217 56.287 0.005 0.000 0.890 384 K CB 1.630 34.127 32.500 -0.005 0.000 1.073 384 K HN 0.236 nan 8.250 nan 0.000 0.454 385 R N 2.229 122.732 120.500 0.004 0.000 2.594 385 R HA 0.239 4.580 4.340 0.002 0.000 0.272 385 R C 0.037 176.324 176.300 -0.021 0.000 1.074 385 R CA -0.395 55.709 56.100 0.007 0.000 1.105 385 R CB 0.465 30.768 30.300 0.005 0.000 1.008 385 R HN 0.571 nan 8.270 nan 0.000 0.472 386 I N 4.416 124.976 120.570 -0.016 0.000 2.428 386 I HA 0.104 4.275 4.170 0.002 0.000 0.289 386 I C -0.883 175.156 176.117 -0.131 0.000 1.019 386 I CA -1.783 59.461 61.300 -0.093 0.000 1.351 386 I CB 1.451 39.426 38.000 -0.042 0.000 1.412 386 I HN 0.521 nan 8.210 nan 0.000 0.513 387 P HA -0.054 nan 4.420 nan 0.000 0.225 387 P C -0.753 176.503 177.300 -0.074 0.000 1.156 387 P CA 1.201 64.180 63.100 -0.201 0.000 0.787 387 P CB 0.160 31.707 31.700 -0.255 0.000 0.802 388 Y N -4.841 115.513 120.300 0.091 0.000 2.677 388 Y HA 0.496 5.048 4.550 0.003 0.000 0.334 388 Y C -0.800 175.191 175.900 0.151 0.000 1.196 388 Y CA -2.061 56.119 58.100 0.134 0.000 1.059 388 Y CB -0.123 38.418 38.460 0.135 0.000 1.315 388 Y HN -0.321 nan 8.280 nan 0.000 0.455 389 F N 4.229 124.338 119.950 0.266 0.000 2.571 389 F HA 0.331 4.860 4.527 0.002 0.000 0.390 389 F C -2.110 173.754 175.800 0.106 0.000 1.043 389 F CA -1.708 56.345 58.000 0.089 0.000 1.164 389 F CB 0.385 39.206 39.000 -0.299 0.000 1.049 389 F HN 0.260 nan 8.300 nan 0.000 0.552 390 P HA 0.044 nan 4.420 nan 0.000 0.265 390 P C -0.270 176.954 177.300 -0.127 0.000 1.193 390 P CA 0.350 63.334 63.100 -0.192 0.000 0.765 390 P CB 0.959 32.483 31.700 -0.293 0.000 0.823 391 A N 3.472 126.322 122.820 0.050 0.000 1.970 391 A HA -0.072 4.249 4.320 0.002 0.000 0.216 391 A C 1.188 178.821 177.584 0.081 0.000 1.170 391 A CA 0.827 52.922 52.037 0.098 0.000 0.645 391 A CB -0.518 18.545 19.000 0.104 0.000 0.816 391 A HN 0.564 nan 8.150 nan 0.000 0.447 392 N N 0.768 119.495 118.700 0.045 0.000 2.408 392 N HA 0.015 4.757 4.740 0.002 0.000 0.257 392 N C 0.766 176.295 175.510 0.030 0.000 1.064 392 N CA -0.096 52.986 53.050 0.054 0.000 0.952 392 N CB 0.972 39.483 38.487 0.040 0.000 1.093 392 N HN 0.407 nan 8.380 nan 0.000 0.490 393 Q N 2.688 122.547 119.800 0.099 0.000 2.226 393 Q HA -0.161 4.181 4.340 0.002 0.000 0.204 393 Q C 0.385 176.432 176.000 0.079 0.000 0.975 393 Q CA 1.551 57.428 55.803 0.124 0.000 0.866 393 Q CB 0.370 29.267 28.738 0.265 0.000 0.915 393 Q HN 0.577 nan 8.270 nan 0.000 0.440 394 E N 0.131 120.376 120.200 0.076 0.000 2.152 394 E HA -0.058 4.293 4.350 0.002 0.000 0.192 394 E C 1.858 178.455 176.600 -0.004 0.000 0.983 394 E CA 0.442 56.871 56.400 0.047 0.000 0.818 394 E CB -0.061 29.674 29.700 0.058 0.000 0.758 394 E HN 0.299 nan 8.360 nan 0.000 0.467 395 I N 0.349 120.904 120.570 -0.024 0.000 2.264 395 I HA -0.226 3.946 4.170 0.002 0.000 0.248 395 I C 2.015 178.064 176.117 -0.113 0.000 1.111 395 I CA 0.867 62.131 61.300 -0.060 0.000 1.382 395 I CB -0.758 37.201 38.000 -0.068 0.000 1.060 395 I HN 0.224 nan 8.210 nan 0.000 0.418 396 L N 0.447 121.582 121.223 -0.147 0.000 2.131 396 L HA -0.147 4.195 4.340 0.002 0.000 0.210 396 L C 2.224 179.002 176.870 -0.154 0.000 1.092 396 L CA 1.637 56.339 54.840 -0.230 0.000 0.759 396 L CB -0.690 41.251 42.059 -0.196 0.000 0.903 396 L HN 0.256 nan 8.230 nan 0.000 0.435 397 Q N -1.044 118.712 119.800 -0.074 0.000 2.415 397 Q HA -0.087 4.254 4.340 0.002 0.000 0.206 397 Q C 1.315 177.287 176.000 -0.047 0.000 0.946 397 Q CA 0.359 56.133 55.803 -0.048 0.000 0.951 397 Q CB 0.305 29.027 28.738 -0.026 0.000 1.026 397 Q HN 0.262 nan 8.270 nan 0.000 0.510 398 K N -0.312 120.050 120.400 -0.064 0.000 2.481 398 K HA 0.057 4.378 4.320 0.002 0.000 0.210 398 K C 0.195 176.765 176.600 -0.051 0.000 1.161 398 K CA -0.005 56.255 56.287 -0.044 0.000 1.023 398 K CB 0.693 33.173 32.500 -0.033 0.000 0.971 398 K HN 0.007 nan 8.250 nan 0.000 0.577 399 V N 0.018 119.872 119.914 -0.099 0.000 2.881 399 V HA 0.370 4.491 4.120 0.002 0.000 0.303 399 V C -0.196 175.882 176.094 -0.027 0.000 1.070 399 V CA -0.548 61.699 62.300 -0.088 0.000 1.074 399 V CB 1.363 33.052 31.823 -0.223 0.000 1.012 399 V HN 0.275 nan 8.190 nan 0.000 0.482 400 E N 2.977 123.199 120.200 0.035 0.000 2.149 400 E HA 0.416 4.767 4.350 0.002 0.000 0.255 400 E C -0.726 175.941 176.600 0.111 0.000 0.888 400 E CA -0.717 55.726 56.400 0.072 0.000 0.742 400 E CB 1.861 31.599 29.700 0.064 0.000 1.164 400 E HN 0.929 nan 8.360 nan 0.000 0.422 401 V N 4.266 124.258 119.914 0.130 0.000 2.740 401 V HA 0.113 4.235 4.120 0.002 0.000 0.303 401 V C -0.280 175.753 176.094 -0.101 0.000 1.054 401 V CA 0.182 62.522 62.300 0.067 0.000 1.106 401 V CB 0.961 32.783 31.823 -0.001 0.000 0.957 401 V HN 0.759 nan 8.190 nan 0.000 0.486 402 E N 5.722 125.845 120.200 -0.128 0.000 2.166 402 E HA 0.448 4.799 4.350 0.002 0.000 0.275 402 E C -1.490 175.013 176.600 -0.162 0.000 0.941 402 E CA -0.722 55.645 56.400 -0.055 0.000 0.784 402 E CB 1.224 30.934 29.700 0.016 0.000 1.115 402 E HN 0.691 nan 8.360 nan 0.000 0.399 403 Y N 1.254 121.583 120.300 0.048 0.000 2.565 403 Y HA 0.374 4.925 4.550 0.001 0.000 0.325 403 Y C 0.079 175.973 175.900 -0.010 0.000 1.221 403 Y CA -0.879 57.224 58.100 0.006 0.000 1.316 403 Y CB 1.431 39.848 38.460 -0.071 0.000 1.404 403 Y HN 0.631 nan 8.280 nan 0.000 0.527 404 E N 0.290 120.578 120.200 0.147 0.000 2.580 404 E HA 0.261 4.613 4.350 0.002 0.000 0.248 404 E C -1.545 174.980 176.600 -0.125 0.000 1.018 404 E CA -0.525 55.896 56.400 0.035 0.000 0.775 404 E CB 0.338 30.109 29.700 0.118 0.000 1.378 404 E HN 0.507 nan 8.360 nan 0.000 0.401 405 T N 4.744 119.223 114.554 -0.126 0.000 2.793 405 T HA 0.185 4.537 4.350 0.002 0.000 0.289 405 T C 0.288 174.871 174.700 -0.196 0.000 0.956 405 T CA 0.148 62.123 62.100 -0.208 0.000 1.177 405 T CB -0.057 68.709 68.868 -0.170 0.000 0.897 405 T HN 0.366 nan 8.240 nan 0.000 0.533 406 L N 5.989 127.078 121.223 -0.224 0.000 2.334 406 L HA 0.520 4.861 4.340 0.002 0.000 0.270 406 L C -1.967 174.853 176.870 -0.083 0.000 1.018 406 L CA -2.720 52.029 54.840 -0.152 0.000 0.811 406 L CB 1.785 43.760 42.059 -0.140 0.000 1.271 406 L HN 0.355 nan 8.230 nan 0.000 0.443 407 P HA 0.133 nan 4.420 nan 0.000 0.287 407 P C -0.212 177.111 177.300 0.039 0.000 1.281 407 P CA -0.143 62.954 63.100 -0.005 0.000 0.781 407 P CB 1.267 32.980 31.700 0.022 0.000 0.903 408 G N 2.303 111.054 108.800 -0.081 0.000 2.684 408 G HA2 0.135 4.096 3.960 0.002 0.000 0.255 408 G HA3 0.135 4.096 3.960 0.002 0.000 0.255 408 G C 0.218 175.107 174.900 -0.018 0.000 1.219 408 G CA -0.730 44.226 45.100 -0.241 0.000 0.901 408 G HN 0.692 nan 8.290 nan 0.000 0.548 409 W N -2.137 119.127 121.300 -0.060 0.000 3.107 409 W HA 0.390 5.053 4.660 0.004 0.000 0.293 409 W C 0.834 177.327 176.519 -0.042 0.000 1.239 409 W CA -0.655 56.661 57.345 -0.048 0.000 1.653 409 W CB 0.049 29.478 29.460 -0.052 0.000 1.068 409 W HN 0.429 nan 8.180 nan 0.000 0.615 410 K N 1.332 121.558 120.400 -0.289 0.000 3.540 410 K HA -0.049 4.273 4.320 0.002 0.000 0.274 410 K C -0.097 176.485 176.600 -0.030 0.000 0.890 410 K CA 0.746 56.920 56.287 -0.188 0.000 0.701 410 K CB -1.777 30.651 32.500 -0.121 0.000 1.523 410 K HN 0.424 nan 8.250 nan 0.000 0.450 411 A N 0.828 123.686 122.820 0.064 0.000 2.606 411 A HA 0.416 4.737 4.320 0.002 0.000 0.293 411 A C -1.418 176.277 177.584 0.185 0.000 1.082 411 A CA -0.891 51.230 52.037 0.141 0.000 0.685 411 A CB 1.551 20.664 19.000 0.190 0.000 1.284 411 A HN 0.215 nan 8.150 nan 0.000 0.408 412 D N 1.217 121.685 120.400 0.114 0.000 2.325 412 D HA 0.363 5.004 4.640 0.002 0.000 0.251 412 D C 1.253 177.619 176.300 0.110 0.000 1.196 412 D CA 0.813 54.876 54.000 0.105 0.000 0.866 412 D CB 1.090 41.924 40.800 0.057 0.000 1.101 412 D HN 0.556 nan 8.370 nan 0.000 0.476 413 T N -0.996 113.641 114.554 0.138 0.000 3.054 413 T HA -0.039 4.312 4.350 0.002 0.000 0.255 413 T C 1.653 176.386 174.700 0.055 0.000 1.035 413 T CA 0.500 62.646 62.100 0.077 0.000 0.941 413 T CB -0.353 68.556 68.868 0.069 0.000 1.026 413 T HN 0.380 nan 8.240 nan 0.000 0.533 414 T N -0.777 113.816 114.554 0.064 0.000 2.918 414 T HA 0.020 4.372 4.350 0.002 0.000 0.271 414 T C 1.999 176.716 174.700 0.028 0.000 1.104 414 T CA 1.254 63.381 62.100 0.044 0.000 1.114 414 T CB -0.842 68.049 68.868 0.038 0.000 0.855 414 T HN 0.480 nan 8.240 nan 0.000 0.518 415 G N 0.594 109.408 108.800 0.024 0.000 2.887 415 G HA2 0.518 4.479 3.960 0.002 0.000 0.211 415 G HA3 0.518 4.479 3.960 0.002 0.000 0.211 415 G C 0.625 175.531 174.900 0.010 0.000 1.152 415 G CA 0.026 45.136 45.100 0.016 0.000 0.769 415 G HN 0.836 nan 8.290 nan 0.000 0.541 416 A N 0.371 123.194 122.820 0.005 0.000 2.531 416 A HA 0.555 4.876 4.320 0.002 0.000 0.236 416 A C 1.181 178.773 177.584 0.013 0.000 1.062 416 A CA 0.147 52.181 52.037 -0.006 0.000 0.760 416 A CB 0.400 19.381 19.000 -0.032 0.000 0.995 416 A HN 0.203 nan 8.150 nan 0.000 0.501 417 R N 0.207 120.718 120.500 0.019 0.000 2.539 417 R HA 0.197 4.538 4.340 0.002 0.000 0.342 417 R C -0.529 175.802 176.300 0.051 0.000 0.941 417 R CA 0.149 56.271 56.100 0.036 0.000 1.146 417 R CB 0.548 30.866 30.300 0.029 0.000 1.541 417 R HN 0.636 nan 8.270 nan 0.000 0.525 418 K N -0.414 120.015 120.400 0.049 0.000 2.482 418 K HA 0.175 4.497 4.320 0.002 0.000 0.257 418 K C 0.322 176.989 176.600 0.111 0.000 0.969 418 K CA -0.699 55.639 56.287 0.084 0.000 0.842 418 K CB 1.509 34.046 32.500 0.062 0.000 1.359 418 K HN -0.081 nan 8.250 nan 0.000 0.441 419 W N 1.944 123.230 121.300 -0.023 0.000 2.350 419 W HA -0.186 4.475 4.660 0.002 0.000 0.289 419 W C 0.423 176.923 176.519 -0.031 0.000 1.215 419 W CA 1.838 59.166 57.345 -0.029 0.000 1.236 419 W CB 0.519 29.965 29.460 -0.022 0.000 1.130 419 W HN 0.679 nan 8.180 nan 0.000 0.541 420 E N 0.547 120.668 120.200 -0.131 0.000 2.216 420 E HA -0.141 4.210 4.350 0.002 0.000 0.192 420 E C 1.574 178.039 176.600 -0.226 0.000 0.988 420 E CA 1.335 57.593 56.400 -0.237 0.000 0.834 420 E CB -0.582 29.079 29.700 -0.065 0.000 0.772 420 E HN 0.130 nan 8.360 nan 0.000 0.479 421 D N 0.440 120.751 120.400 -0.149 0.000 2.149 421 D HA -0.124 4.517 4.640 0.002 0.000 0.198 421 D C 0.479 176.669 176.300 -0.183 0.000 0.990 421 D CA 0.651 54.579 54.000 -0.120 0.000 0.839 421 D CB -0.175 40.585 40.800 -0.066 0.000 0.948 421 D HN 0.200 nan 8.370 nan 0.000 0.460 422 L N 2.621 123.671 121.223 -0.288 0.000 2.485 422 L HA 0.090 4.431 4.340 0.002 0.000 0.275 422 L C -1.763 174.882 176.870 -0.375 0.000 1.207 422 L CA -1.221 53.397 54.840 -0.371 0.000 0.855 422 L CB 0.028 41.769 42.059 -0.531 0.000 1.114 422 L HN -0.047 nan 8.230 nan 0.000 0.485 423 P HA 0.201 nan 4.420 nan 0.000 0.276 423 P C -2.354 174.803 177.300 -0.239 0.000 1.261 423 P CA -1.647 61.334 63.100 -0.199 0.000 0.800 423 P CB 0.377 32.038 31.700 -0.065 0.000 1.066 424 P HA -0.220 nan 4.420 nan 0.000 0.216 424 P C 1.467 178.731 177.300 -0.060 0.000 1.167 424 P CA 2.034 65.078 63.100 -0.093 0.000 0.914 424 P CB -0.220 31.464 31.700 -0.027 0.000 0.793 425 Q N -1.184 118.630 119.800 0.024 0.000 2.364 425 Q HA 0.026 4.368 4.340 0.002 0.000 0.207 425 Q C 2.024 178.037 176.000 0.022 0.000 0.970 425 Q CA 1.421 57.302 55.803 0.130 0.000 0.888 425 Q CB -1.187 27.726 28.738 0.292 0.000 0.951 425 Q HN 0.233 nan 8.270 nan 0.000 0.469 426 A N 0.488 123.070 122.820 -0.396 0.000 1.898 426 A HA -0.152 4.169 4.320 0.002 0.000 0.214 426 A C 1.964 179.292 177.584 -0.427 0.000 1.183 426 A CA 0.891 52.315 52.037 -1.021 0.000 0.622 426 A CB -0.221 17.991 19.000 -1.314 0.000 0.824 426 A HN 0.325 nan 8.150 nan 0.000 0.444 427 Q N -0.050 119.546 119.800 -0.340 0.000 2.124 427 Q HA -0.111 4.231 4.340 0.002 0.000 0.202 427 Q C 2.316 178.405 176.000 0.149 0.000 0.977 427 Q CA 1.664 57.362 55.803 -0.174 0.000 0.850 427 Q CB -0.238 28.269 28.738 -0.386 0.000 0.901 427 Q HN 0.608 nan 8.270 nan 0.000 0.429 428 S N 0.181 115.940 115.700 0.099 0.000 2.402 428 S HA -0.153 4.319 4.470 0.002 0.000 0.229 428 S C 1.571 176.313 174.600 0.237 0.000 1.021 428 S CA 0.833 59.139 58.200 0.177 0.000 0.974 428 S CB -0.298 62.991 63.200 0.149 0.000 0.800 428 S HN 0.396 nan 8.310 nan 0.000 0.484 429 Y N 2.277 122.626 120.300 0.082 0.000 2.200 429 Y HA -0.129 4.421 4.550 0.001 0.000 0.290 429 Y C 2.200 178.211 175.900 0.185 0.000 1.137 429 Y CA 0.889 59.066 58.100 0.129 0.000 1.163 429 Y CB -0.442 38.078 38.460 0.101 0.000 0.988 429 Y HN 0.032 nan 8.280 nan 0.000 0.518 430 V N 0.436 120.486 119.914 0.226 0.000 2.343 430 V HA -0.296 3.825 4.120 0.002 0.000 0.247 430 V C 2.373 178.543 176.094 0.127 0.000 1.051 430 V CA 2.199 64.608 62.300 0.183 0.000 1.036 430 V CB -0.591 31.418 31.823 0.310 0.000 0.654 430 V HN 0.306 nan 8.190 nan 0.000 0.451 431 R N -1.010 119.599 120.500 0.181 0.000 2.081 431 R HA -0.148 4.193 4.340 0.002 0.000 0.235 431 R C 2.263 178.639 176.300 0.126 0.000 1.131 431 R CA 1.808 57.986 56.100 0.130 0.000 0.960 431 R CB -0.558 29.840 30.300 0.164 0.000 0.856 431 R HN 0.488 nan 8.270 nan 0.000 0.436 432 F N 1.280 121.229 119.950 -0.003 0.000 2.120 432 F HA -0.269 4.260 4.527 0.003 0.000 0.300 432 F C 2.092 177.863 175.800 -0.048 0.000 1.095 432 F CA 1.441 59.423 58.000 -0.030 0.000 1.249 432 F CB -0.200 38.701 39.000 -0.165 0.000 0.995 432 F HN -0.258 nan 8.300 nan 0.000 0.480 433 V N 0.250 120.162 119.914 -0.004 0.000 2.307 433 V HA -0.271 3.850 4.120 0.002 0.000 0.245 433 V C 2.233 178.286 176.094 -0.067 0.000 1.045 433 V CA 2.238 64.495 62.300 -0.072 0.000 1.024 433 V CB -0.717 31.062 31.823 -0.074 0.000 0.651 433 V HN 0.320 nan 8.190 nan 0.000 0.449 434 E N 0.422 120.595 120.200 -0.044 0.000 2.058 434 E HA -0.238 4.113 4.350 0.002 0.000 0.194 434 E C 2.126 178.678 176.600 -0.081 0.000 0.997 434 E CA 1.550 57.913 56.400 -0.062 0.000 0.801 434 E CB -0.285 29.381 29.700 -0.056 0.000 0.746 434 E HN 0.586 nan 8.360 nan 0.000 0.450 435 N N 0.575 119.232 118.700 -0.072 0.000 2.058 435 N HA -0.134 4.607 4.740 0.002 0.000 0.191 435 N C 1.696 177.095 175.510 -0.185 0.000 1.037 435 N CA 1.229 54.211 53.050 -0.114 0.000 0.848 435 N CB -0.556 37.874 38.487 -0.094 0.000 1.021 435 N HN 0.274 nan 8.380 nan 0.000 0.422 436 H N -0.427 118.448 119.070 -0.324 0.000 2.559 436 H HA 0.190 4.748 4.556 0.003 0.000 0.273 436 H C 1.608 176.829 175.328 -0.179 0.000 1.000 436 H CA 0.706 56.573 56.048 -0.303 0.000 1.195 436 H CB 0.103 29.585 29.762 -0.466 0.000 1.368 436 H HN 0.209 nan 8.280 nan 0.000 0.592 437 M N -2.321 117.238 119.600 -0.068 0.000 2.638 437 M HA 0.205 4.686 4.480 0.002 0.000 0.256 437 M C 1.138 177.369 176.300 -0.114 0.000 1.282 437 M CA 0.736 55.989 55.300 -0.078 0.000 1.155 437 M CB 1.164 33.701 32.600 -0.104 0.000 1.345 437 M HN 0.397 nan 8.290 nan 0.000 0.523 438 G N 1.568 110.296 108.800 -0.119 0.000 2.137 438 G HA2 -0.174 3.787 3.960 0.002 0.000 0.237 438 G HA3 -0.174 3.787 3.960 0.002 0.000 0.237 438 G C -0.297 174.523 174.900 -0.133 0.000 1.002 438 G CA 0.036 45.075 45.100 -0.102 0.000 0.702 438 G HN 0.341 nan 8.290 nan 0.000 0.515 439 V N -0.060 119.749 119.914 -0.174 0.000 2.709 439 V HA 0.845 4.966 4.120 0.002 0.000 0.308 439 V C 0.617 176.660 176.094 -0.085 0.000 1.062 439 V CA -0.672 61.532 62.300 -0.159 0.000 0.901 439 V CB 1.735 33.392 31.823 -0.277 0.000 1.003 439 V HN 1.236 nan 8.190 nan 0.000 0.425 440 A N 3.637 126.440 122.820 -0.029 0.000 2.425 440 A HA 0.605 4.926 4.320 0.002 0.000 0.249 440 A C -0.131 177.502 177.584 0.083 0.000 1.084 440 A CA -0.211 51.837 52.037 0.018 0.000 0.781 440 A CB 0.560 19.562 19.000 0.003 0.000 1.019 440 A HN 0.767 nan 8.150 nan 0.000 0.490 441 V N 3.491 123.435 119.914 0.050 0.000 2.408 441 V HA 0.131 4.252 4.120 0.002 0.000 0.267 441 V C 1.283 177.331 176.094 -0.077 0.000 1.047 441 V CA 0.206 62.503 62.300 -0.005 0.000 0.937 441 V CB 0.924 32.742 31.823 -0.009 0.000 0.999 441 V HN 1.100 nan 8.190 nan 0.000 0.472 442 K N 4.114 124.306 120.400 -0.345 0.000 2.352 442 K HA 0.128 4.449 4.320 0.002 0.000 0.194 442 K C -0.204 175.736 176.600 -1.100 0.000 1.038 442 K CA 0.246 55.851 56.287 -1.137 0.000 1.023 442 K CB 0.517 32.018 32.500 -1.665 0.000 0.840 442 K HN 0.598 nan 8.250 nan 0.000 0.519 443 W N 0.276 121.403 121.300 -0.289 0.000 3.127 443 W HA 0.383 5.044 4.660 0.002 0.000 0.330 443 W C -1.364 175.095 176.519 -0.100 0.000 1.187 443 W CA -0.835 56.388 57.345 -0.204 0.000 1.198 443 W CB 1.686 31.004 29.460 -0.237 0.000 1.408 443 W HN -0.488 nan 8.180 nan 0.000 0.529 444 V N 1.581 121.612 119.914 0.195 0.000 2.525 444 V HA 0.540 4.662 4.120 0.002 0.000 0.299 444 V C 0.344 176.505 176.094 0.111 0.000 1.034 444 V CA -0.703 61.681 62.300 0.140 0.000 0.863 444 V CB 1.551 33.460 31.823 0.142 0.000 0.999 444 V HN 0.614 nan 8.190 nan 0.000 0.423 445 G N 2.420 111.269 108.800 0.082 0.000 2.353 445 G HA2 0.505 4.467 3.960 0.002 0.000 0.284 445 G HA3 0.505 4.467 3.960 0.002 0.000 0.284 445 G C 0.277 175.215 174.900 0.063 0.000 1.172 445 G CA 0.042 45.171 45.100 0.049 0.000 0.854 445 G HN 1.187 nan 8.290 nan 0.000 0.485 446 V N 0.125 120.068 119.914 0.048 0.000 3.111 446 V HA 0.760 4.881 4.120 0.002 0.000 0.343 446 V C 0.537 176.653 176.094 0.037 0.000 1.417 446 V CA 0.176 62.509 62.300 0.056 0.000 1.142 446 V CB -0.095 31.757 31.823 0.049 0.000 1.114 446 V HN 1.326 nan 8.190 nan 0.000 0.520 447 G N 0.988 109.799 108.800 0.018 0.000 2.328 447 G HA2 0.342 4.304 3.960 0.002 0.000 0.295 447 G HA3 0.342 4.304 3.960 0.002 0.000 0.295 447 G C -0.191 174.694 174.900 -0.025 0.000 1.413 447 G CA -0.067 45.030 45.100 -0.005 0.000 0.817 447 G HN 0.229 nan 8.290 nan 0.000 0.546 448 K N -0.727 119.646 120.400 -0.045 0.000 2.379 448 K HA 0.274 4.596 4.320 0.002 0.000 0.194 448 K C 1.063 177.638 176.600 -0.041 0.000 1.031 448 K CA 0.381 56.635 56.287 -0.056 0.000 1.037 448 K CB 0.487 32.936 32.500 -0.086 0.000 0.824 448 K HN 0.342 nan 8.250 nan 0.000 0.516 449 S N 1.554 117.237 115.700 -0.029 0.000 2.580 449 S HA 0.086 4.557 4.470 0.002 0.000 0.274 449 S C 1.135 175.726 174.600 -0.015 0.000 1.329 449 S CA -0.654 57.537 58.200 -0.014 0.000 1.036 449 S CB 1.380 64.574 63.200 -0.009 0.000 0.919 449 S HN 0.427 nan 8.310 nan 0.000 0.515 450 R N 1.988 122.484 120.500 -0.007 0.000 2.133 450 R HA -0.154 4.187 4.340 0.002 0.000 0.247 450 R C 1.789 178.077 176.300 -0.020 0.000 1.151 450 R CA 2.158 58.245 56.100 -0.021 0.000 0.971 450 R CB -0.334 29.962 30.300 -0.006 0.000 0.866 450 R HN 0.855 nan 8.270 nan 0.000 0.447 451 E N 0.134 120.332 120.200 -0.003 0.000 2.481 451 E HA -0.031 4.320 4.350 0.002 0.000 0.195 451 E C 0.090 176.695 176.600 0.009 0.000 1.047 451 E CA 0.520 56.924 56.400 0.005 0.000 0.867 451 E CB 0.117 29.824 29.700 0.011 0.000 0.858 451 E HN 0.104 nan 8.360 nan 0.000 0.513 452 S N 1.360 117.061 115.700 0.001 0.000 3.456 452 S HA 0.227 4.698 4.470 0.002 0.000 0.229 452 S C 0.048 174.656 174.600 0.013 0.000 1.416 452 S CA -0.058 58.147 58.200 0.008 0.000 1.197 452 S CB -0.381 62.820 63.200 0.001 0.000 1.201 452 S HN 0.198 nan 8.310 nan 0.000 0.479 453 M N 1.517 121.133 119.600 0.026 0.000 2.572 453 M HA 0.574 5.055 4.480 0.002 0.000 0.299 453 M C -1.084 175.274 176.300 0.097 0.000 1.205 453 M CA -0.659 54.674 55.300 0.056 0.000 0.876 453 M CB 2.013 34.630 32.600 0.028 0.000 1.728 453 M HN 0.097 nan 8.290 nan 0.000 0.458 454 I N 1.480 122.136 120.570 0.143 0.000 2.468 454 I HA 0.300 4.471 4.170 0.002 0.000 0.285 454 I C -0.412 175.782 176.117 0.128 0.000 1.039 454 I CA -0.554 60.823 61.300 0.129 0.000 1.074 454 I CB 2.085 40.160 38.000 0.125 0.000 1.228 454 I HN 0.600 nan 8.210 nan 0.000 0.436 455 Q N 6.209 126.041 119.800 0.054 0.000 2.360 455 Q HA 0.380 4.721 4.340 0.002 0.000 0.254 455 Q C 0.112 175.965 176.000 -0.246 0.000 0.975 455 Q CA -0.440 55.228 55.803 -0.224 0.000 0.912 455 Q CB 1.196 29.822 28.738 -0.186 0.000 1.212 455 Q HN 0.765 nan 8.270 nan 0.000 0.452 456 L N 4.988 125.992 121.223 -0.364 0.000 2.552 456 L HA 0.180 4.521 4.340 0.002 0.000 0.227 456 L C 0.070 176.883 176.870 -0.094 0.000 1.146 456 L CA 0.277 54.989 54.840 -0.214 0.000 0.858 456 L CB -0.680 41.249 42.059 -0.216 0.000 0.969 456 L HN 0.644 nan 8.230 nan 0.000 0.451 457 F N 0.000 119.748 119.950 -0.337 0.000 2.286 457 F HA 0.000 4.528 4.527 0.002 0.000 0.279 457 F CA 0.000 57.835 58.000 -0.275 0.000 1.383 457 F CB 0.000 38.844 39.000 -0.261 0.000 1.145 457 F HN 0.000 nan 8.300 nan 0.000 0.574