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 1a7a_1_A DATA FIRST_RESID 2 DATA SEQUENCE SDKLPYKVAD IGLAAWGRKA LDIAENEXPG LXRXRERYSA SKPLKGARIA DATA SEQUENCE GCLHXTVETA VLIETLVTLG AEVQWSSCNI FSTQNHAAAA IAKAGIPVYA DATA SEQUENCE WKGETDEEYL WCIEQTLYFK DGPLNXILDD GGDLTNLIHT KYPQLLPGIR DATA SEQUENCE GISEETTTGV HNLYKXXANG ILKVPAINVN DSVTKSKFDN LYGCRESLID DATA SEQUENCE GIKRATDVXI AGKVAVVAGY GDVGKGCAQA LRGFGARVII TEIDPINALQ DATA SEQUENCE AAXEGYEVTT XDEACQEGNI FVTTTGCIDI ILGRHFEQXK DDAIVCNIGH DATA SEQUENCE FDVEIDVKWL NENAVEKVNI KPQVDRYRLK NGRRIILLAE GRLVNLGCAX DATA SEQUENCE GHPSFVXSNS FTNQVXAQIE LWTHPDKYPV GVHFLPKKLD EAVAEAHLGK DATA SEQUENCE LNVKLTKLTE KQAQYLGXSC DGPFKPDHYR Y VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.606 174.600 0.010 0.000 1.055 2 S CA 0.000 58.203 58.200 0.005 0.000 1.107 2 S CB 0.000 63.205 63.200 0.008 0.000 0.593 3 D N 1.860 122.269 120.400 0.016 0.000 2.531 3 D HA 0.165 4.805 4.640 -0.000 0.000 0.263 3 D C 0.202 176.529 176.300 0.045 0.000 1.057 3 D CA 0.034 54.050 54.000 0.028 0.000 0.909 3 D CB -0.045 40.776 40.800 0.035 0.000 1.236 3 D HN 0.622 nan 8.370 nan 0.000 0.494 4 K N 2.174 122.602 120.400 0.047 0.000 2.397 4 K HA -0.107 4.213 4.320 -0.000 0.000 0.263 4 K C -0.070 176.581 176.600 0.086 0.000 1.143 4 K CA 0.168 56.495 56.287 0.067 0.000 1.207 4 K CB -0.034 32.480 32.500 0.022 0.000 0.804 4 K HN 0.094 nan 8.250 nan 0.000 0.494 5 L N 7.703 129.017 121.223 0.152 0.000 2.490 5 L HA 0.038 4.378 4.340 -0.000 0.000 0.274 5 L C -0.790 176.132 176.870 0.087 0.000 1.201 5 L CA -1.262 53.635 54.840 0.094 0.000 0.869 5 L CB 0.283 42.455 42.059 0.189 0.000 1.123 5 L HN 0.661 nan 8.230 nan 0.000 0.484 6 P HA -0.105 nan 4.420 nan 0.000 0.239 6 P C -0.742 176.579 177.300 0.035 0.000 1.184 6 P CA 1.082 64.174 63.100 -0.014 0.000 0.760 6 P CB 0.046 31.721 31.700 -0.040 0.000 0.884 7 Y N -3.939 116.301 120.300 -0.102 0.000 0.000 7 Y HA 0.505 5.055 4.550 -0.000 0.000 0.000 7 Y C -1.820 173.939 175.900 -0.235 0.000 0.000 7 Y CA -2.006 55.743 58.100 -0.585 0.000 0.000 7 Y CB -0.082 38.161 38.460 -0.361 0.000 0.000 7 Y HN -0.224 nan 8.280 nan 0.000 0.000 8 K N 2.083 122.578 120.400 0.158 0.000 2.635 8 K HA 0.625 4.945 4.320 -0.000 0.000 0.266 8 K C -1.998 174.890 176.600 0.480 0.000 1.033 8 K CA -0.351 56.169 56.287 0.390 0.000 0.919 8 K CB 1.899 34.768 32.500 0.615 0.000 1.289 8 K HN 1.306 nan 8.250 nan 0.000 0.463 9 V N 0.217 120.354 119.914 0.372 0.000 3.141 9 V HA 0.782 4.902 4.120 -0.000 0.000 0.312 9 V C 0.966 177.160 176.094 0.167 0.000 1.157 9 V CA -0.015 62.480 62.300 0.325 0.000 1.041 9 V CB 1.452 33.382 31.823 0.179 0.000 1.071 9 V HN 0.725 nan 8.190 nan 0.000 0.441 10 A N 0.588 123.525 122.820 0.194 0.000 1.883 10 A HA 0.033 4.352 4.320 -0.000 0.000 0.217 10 A C 0.943 178.557 177.584 0.051 0.000 1.186 10 A CA 2.392 54.471 52.037 0.070 0.000 0.624 10 A CB -0.703 18.398 19.000 0.168 0.000 0.822 10 A HN 1.283 nan 8.150 nan 0.000 0.444 11 D N -2.978 117.478 120.400 0.094 0.000 2.354 11 D HA 0.292 4.931 4.640 -0.000 0.000 0.230 11 D C 0.158 176.509 176.300 0.084 0.000 1.361 11 D CA -0.528 53.521 54.000 0.082 0.000 0.992 11 D CB 0.372 41.224 40.800 0.086 0.000 1.409 11 D HN -0.015 nan 8.370 nan 0.000 0.573 12 I N 3.236 123.849 120.570 0.072 0.000 2.502 12 I HA 0.010 4.180 4.170 -0.000 0.000 0.258 12 I C 2.021 178.166 176.117 0.047 0.000 1.172 12 I CA 1.979 63.300 61.300 0.034 0.000 1.430 12 I CB -0.131 37.898 38.000 0.049 0.000 1.086 12 I HN 0.621 nan 8.210 nan 0.000 0.440 13 G N 0.109 108.950 108.800 0.068 0.000 2.462 13 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.220 13 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.220 13 G C 1.376 176.343 174.900 0.112 0.000 1.121 13 G CA 0.617 45.762 45.100 0.076 0.000 0.758 13 G HN 0.383 nan 8.290 nan 0.000 0.559 14 L N 1.254 122.567 121.223 0.150 0.000 2.549 14 L HA 0.223 4.563 4.340 -0.000 0.000 0.229 14 L C 2.991 179.984 176.870 0.206 0.000 1.158 14 L CA 0.564 55.554 54.840 0.250 0.000 0.842 14 L CB -0.907 41.335 42.059 0.305 0.000 0.952 14 L HN 0.268 nan 8.230 nan 0.000 0.452 15 A N 0.270 123.152 122.820 0.104 0.000 1.896 15 A HA -0.320 4.000 4.320 -0.000 0.000 0.220 15 A C 2.589 180.224 177.584 0.085 0.000 1.206 15 A CA 2.342 54.408 52.037 0.050 0.000 0.647 15 A CB -0.945 18.061 19.000 0.010 0.000 0.828 15 A HN 0.418 nan 8.150 nan 0.000 0.455 16 A N -1.559 121.332 122.820 0.119 0.000 1.849 16 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 16 A C 2.002 179.719 177.584 0.220 0.000 1.202 16 A CA 2.038 54.156 52.037 0.135 0.000 0.629 16 A CB -1.274 17.800 19.000 0.123 0.000 0.834 16 A HN 1.049 nan 8.150 nan 0.000 0.447 17 W N 1.208 122.546 121.300 0.062 0.000 2.364 17 W HA -0.056 4.604 4.660 -0.000 0.000 0.281 17 W C 2.070 178.696 176.519 0.179 0.000 1.219 17 W CA 1.305 58.708 57.345 0.098 0.000 1.220 17 W CB -0.835 28.668 29.460 0.072 0.000 1.127 17 W HN 0.273 nan 8.180 nan 0.000 0.556 18 G N 0.940 109.820 108.800 0.134 0.000 2.480 18 G HA2 -0.293 3.666 3.960 -0.000 0.000 0.216 18 G HA3 -0.293 3.666 3.960 -0.000 0.000 0.216 18 G C 1.768 176.617 174.900 -0.085 0.000 1.200 18 G CA 1.202 46.236 45.100 -0.109 0.000 0.782 18 G HN 0.084 nan 8.290 nan 0.000 0.554 19 R N 0.719 121.213 120.500 -0.009 0.000 2.096 19 R HA -0.076 4.263 4.340 -0.000 0.000 0.240 19 R C 2.674 178.991 176.300 0.028 0.000 1.139 19 R CA 1.189 57.287 56.100 -0.004 0.000 0.952 19 R CB -0.598 29.713 30.300 0.017 0.000 0.854 19 R HN 0.293 nan 8.270 nan 0.000 0.436 20 K N 0.444 120.902 120.400 0.098 0.000 2.032 20 K HA -0.195 4.125 4.320 -0.000 0.000 0.218 20 K C 2.069 178.726 176.600 0.096 0.000 1.054 20 K CA 1.932 58.303 56.287 0.140 0.000 0.941 20 K CB -0.790 31.885 32.500 0.292 0.000 0.720 20 K HN 0.233 nan 8.250 nan 0.000 0.449 21 A N 1.780 124.633 122.820 0.056 0.000 1.858 21 A HA -0.140 4.179 4.320 -0.000 0.000 0.216 21 A C 2.485 180.052 177.584 -0.028 0.000 1.190 21 A CA 1.561 53.601 52.037 0.005 0.000 0.617 21 A CB -0.754 18.188 19.000 -0.097 0.000 0.827 21 A HN 0.225 nan 8.150 nan 0.000 0.443 22 L N -0.427 120.750 121.223 -0.076 0.000 1.990 22 L HA -0.255 4.085 4.340 -0.000 0.000 0.213 22 L C 2.270 179.129 176.870 -0.018 0.000 1.072 22 L CA 1.862 56.662 54.840 -0.066 0.000 0.755 22 L CB -1.282 40.723 42.059 -0.091 0.000 0.889 22 L HN 0.330 nan 8.230 nan 0.000 0.432 23 D N 0.467 120.865 120.400 -0.003 0.000 2.170 23 D HA -0.226 4.414 4.640 -0.000 0.000 0.193 23 D C 2.189 178.507 176.300 0.030 0.000 1.004 23 D CA 1.606 55.616 54.000 0.016 0.000 0.860 23 D CB -0.175 40.642 40.800 0.029 0.000 0.931 23 D HN 0.397 nan 8.370 nan 0.000 0.448 24 I N 0.620 121.215 120.570 0.041 0.000 2.406 24 I HA -0.140 4.030 4.170 -0.000 0.000 0.249 24 I C 2.454 178.605 176.117 0.057 0.000 1.122 24 I CA 0.665 61.998 61.300 0.054 0.000 1.431 24 I CB -0.153 37.889 38.000 0.069 0.000 1.087 24 I HN -0.091 nan 8.210 nan 0.000 0.424 25 A N 0.754 123.603 122.820 0.048 0.000 1.972 25 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 25 A C 2.135 179.757 177.584 0.064 0.000 1.169 25 A CA 1.504 53.577 52.037 0.060 0.000 0.635 25 A CB -0.525 18.500 19.000 0.040 0.000 0.810 25 A HN 0.462 nan 8.150 nan 0.000 0.446 26 E N -0.386 119.838 120.200 0.041 0.000 2.153 26 E HA -0.178 4.171 4.350 -0.000 0.000 0.194 26 E C 1.591 178.222 176.600 0.052 0.000 0.988 26 E CA 1.051 57.474 56.400 0.037 0.000 0.811 26 E CB -0.295 29.415 29.700 0.017 0.000 0.746 26 E HN 0.772 nan 8.360 nan 0.000 0.466 27 N N 0.203 118.938 118.700 0.058 0.000 2.521 27 N HA -0.068 4.672 4.740 -0.000 0.000 0.188 27 N C 0.282 175.855 175.510 0.104 0.000 1.146 27 N CA 0.008 53.098 53.050 0.066 0.000 0.893 27 N CB 0.431 38.951 38.487 0.054 0.000 0.975 27 N HN 0.055 nan 8.380 nan 0.000 0.451 31 G N 1.996 110.563 108.800 -0.390 0.000 2.575 31 G HA2 0.041 4.001 3.960 -0.000 0.000 0.215 31 G HA3 0.041 4.001 3.960 -0.000 0.000 0.215 31 G C 0.918 175.796 174.900 -0.035 0.000 1.262 31 G CA 0.739 45.694 45.100 -0.242 0.000 0.807 31 G HN 0.188 nan 8.290 nan 0.000 0.567 37 E N 2.499 122.717 120.200 0.029 0.000 2.516 37 E HA -0.078 4.272 4.350 -0.000 0.000 0.199 37 E C 1.640 178.216 176.600 -0.040 0.000 1.069 37 E CA 0.739 57.137 56.400 -0.003 0.000 0.876 37 E CB 0.201 29.895 29.700 -0.010 0.000 0.843 37 E HN 0.179 nan 8.360 nan 0.000 0.530 38 R N -0.404 120.061 120.500 -0.058 0.000 2.279 38 R HA 0.075 4.415 4.340 -0.000 0.000 0.195 38 R C 0.398 176.420 176.300 -0.462 0.000 0.905 38 R CA 0.253 56.198 56.100 -0.257 0.000 1.044 38 R CB 0.440 30.555 30.300 -0.308 0.000 1.056 38 R HN 0.198 nan 8.270 nan 0.000 0.535 39 Y N -1.031 119.273 120.300 0.008 0.000 2.527 39 Y HA 0.259 4.809 4.550 -0.000 0.000 0.247 39 Y C 1.907 177.811 175.900 0.007 0.000 1.138 39 Y CA -0.046 58.062 58.100 0.013 0.000 1.228 39 Y CB 0.760 39.231 38.460 0.018 0.000 1.252 39 Y HN -0.026 nan 8.280 nan 0.000 0.531 40 S N 0.651 116.417 115.700 0.111 0.000 2.387 40 S HA -0.253 4.217 4.470 -0.000 0.000 0.230 40 S C 2.204 176.834 174.600 0.050 0.000 1.035 40 S CA 1.587 59.827 58.200 0.066 0.000 1.014 40 S CB -0.191 63.029 63.200 0.034 0.000 0.836 40 S HN 0.501 nan 8.310 nan 0.000 0.466 41 A N 1.292 124.133 122.820 0.034 0.000 1.835 41 A HA 0.016 4.336 4.320 -0.000 0.000 0.213 41 A C 2.428 180.038 177.584 0.044 0.000 1.210 41 A CA 1.900 53.951 52.037 0.024 0.000 0.605 41 A CB -1.432 17.569 19.000 0.002 0.000 0.860 41 A HN 0.827 nan 8.150 nan 0.000 0.447 42 S N -0.680 115.054 115.700 0.056 0.000 2.420 42 S HA -0.187 4.283 4.470 -0.000 0.000 0.237 42 S C 0.710 175.375 174.600 0.108 0.000 1.023 42 S CA 1.376 59.627 58.200 0.085 0.000 0.991 42 S CB -0.428 62.842 63.200 0.116 0.000 0.792 42 S HN 0.434 nan 8.310 nan 0.000 0.488 43 K N 0.748 121.217 120.400 0.116 0.000 3.257 43 K HA -0.110 4.210 4.320 -0.000 0.000 0.270 43 K C -1.644 175.019 176.600 0.104 0.000 0.984 43 K CA 0.906 57.247 56.287 0.090 0.000 0.739 43 K CB -2.171 30.364 32.500 0.057 0.000 1.351 43 K HN 0.479 nan 8.250 nan 0.000 0.463 44 P HA -0.180 nan 4.420 nan 0.000 0.218 44 P C 1.082 178.479 177.300 0.161 0.000 1.146 44 P CA 1.091 64.282 63.100 0.152 0.000 0.813 44 P CB 0.133 31.912 31.700 0.132 0.000 0.778 45 L N -0.987 120.250 121.223 0.025 0.000 2.629 45 L HA 0.170 4.510 4.340 -0.000 0.000 0.230 45 L C 1.340 178.068 176.870 -0.237 0.000 1.151 45 L CA -0.399 54.339 54.840 -0.171 0.000 0.924 45 L CB -0.569 41.346 42.059 -0.240 0.000 1.137 45 L HN -0.059 nan 8.230 nan 0.000 0.457 46 K N 0.932 121.331 120.400 -0.001 0.000 2.484 46 K HA 0.125 4.445 4.320 -0.000 0.000 0.280 46 K C 1.241 177.874 176.600 0.055 0.000 1.013 46 K CA 1.078 57.375 56.287 0.016 0.000 1.029 46 K CB 0.339 32.890 32.500 0.084 0.000 0.902 46 K HN 0.234 nan 8.250 nan 0.000 0.481 47 G N 1.972 110.736 108.800 -0.060 0.000 2.241 47 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.244 47 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.244 47 G C 0.119 174.759 174.900 -0.432 0.000 0.998 47 G CA 0.070 45.164 45.100 -0.010 0.000 0.621 47 G HN 0.958 nan 8.290 nan 0.000 0.519 48 A N 0.415 122.609 122.820 -1.044 0.000 2.440 48 A HA 0.704 5.024 4.320 -0.000 0.000 0.251 48 A C 0.671 177.803 177.584 -0.754 0.000 1.089 48 A CA 0.189 51.346 52.037 -1.466 0.000 0.779 48 A CB 0.247 18.262 19.000 -1.642 0.000 1.022 48 A HN 0.455 nan 8.150 nan 0.000 0.492 49 R N 2.636 122.702 120.500 -0.724 0.000 2.396 49 R HA 0.324 4.664 4.340 -0.000 0.000 0.292 49 R C -1.141 174.726 176.300 -0.722 0.000 1.240 49 R CA -0.126 55.428 56.100 -0.911 0.000 1.270 49 R CB 0.751 30.283 30.300 -1.280 0.000 1.108 49 R HN 0.715 nan 8.270 nan 0.000 0.573 50 I N 2.085 122.447 120.570 -0.346 0.000 2.396 50 I HA 0.190 4.360 4.170 -0.000 0.000 0.289 50 I C 0.540 176.728 176.117 0.119 0.000 1.056 50 I CA -0.169 61.061 61.300 -0.116 0.000 1.365 50 I CB 1.372 39.344 38.000 -0.046 0.000 1.407 50 I HN 0.461 nan 8.210 nan 0.000 0.509 51 A N 5.808 128.629 122.820 0.002 0.000 2.280 51 A HA 0.674 4.994 4.320 -0.000 0.000 0.320 51 A C 0.282 177.690 177.584 -0.292 0.000 1.366 51 A CA -0.418 51.598 52.037 -0.035 0.000 0.938 51 A CB 0.343 19.293 19.000 -0.083 0.000 1.157 51 A HN 0.836 nan 8.150 nan 0.000 0.536 52 G N -0.052 108.424 108.800 -0.539 0.000 2.367 52 G HA2 0.463 4.423 3.960 -0.000 0.000 0.314 52 G HA3 0.463 4.423 3.960 -0.000 0.000 0.314 52 G C -0.510 173.525 174.900 -1.442 0.000 1.130 52 G CA -0.315 43.936 45.100 -1.415 0.000 0.864 52 G HN 1.047 nan 8.290 nan 0.000 0.486 53 C N 4.577 123.242 119.300 -1.058 0.000 3.328 53 C HA 0.695 5.155 4.460 -0.000 0.000 0.230 53 C C -0.612 174.123 174.990 -0.424 0.000 1.232 53 C CA -0.753 57.872 59.018 -0.654 0.000 1.431 53 C CB -1.933 25.572 27.740 -0.392 0.000 1.818 53 C HN 0.697 nan 8.230 nan 0.000 0.484 54 L N 5.231 126.253 121.223 -0.334 0.000 2.455 54 L HA 0.584 4.924 4.340 -0.000 0.000 0.264 54 L C 0.117 177.156 176.870 0.281 0.000 0.968 54 L CA -0.341 54.511 54.840 0.021 0.000 0.827 54 L CB 1.305 43.517 42.059 0.256 0.000 1.317 54 L HN 0.577 nan 8.230 nan 0.000 0.407 58 V N 1.415 121.259 119.914 -0.117 0.000 2.233 58 V HA -0.229 3.891 4.120 -0.000 0.000 0.252 58 V C 2.694 178.753 176.094 -0.058 0.000 1.063 58 V CA 2.834 65.038 62.300 -0.160 0.000 1.032 58 V CB -1.231 30.505 31.823 -0.145 0.000 0.645 58 V HN 0.984 nan 8.190 nan 0.000 0.446 59 E N 0.264 120.497 120.200 0.054 0.000 2.049 59 E HA -0.214 4.136 4.350 -0.000 0.000 0.198 59 E C 2.264 178.967 176.600 0.172 0.000 1.007 59 E CA 2.113 58.622 56.400 0.181 0.000 0.809 59 E CB -1.102 28.773 29.700 0.291 0.000 0.749 59 E HN 0.641 nan 8.360 nan 0.000 0.450 60 T N 0.704 115.345 114.554 0.146 0.000 2.737 60 T HA -0.241 4.109 4.350 -0.000 0.000 0.269 60 T C 1.891 176.313 174.700 -0.464 0.000 1.040 60 T CA 1.559 63.515 62.100 -0.240 0.000 1.142 60 T CB -0.492 68.314 68.868 -0.104 0.000 0.861 60 T HN 0.338 nan 8.240 nan 0.000 0.456 61 A N 0.981 123.611 122.820 -0.316 0.000 1.908 61 A HA -0.068 4.252 4.320 -0.000 0.000 0.218 61 A C 2.602 180.012 177.584 -0.289 0.000 1.181 61 A CA 1.517 53.351 52.037 -0.338 0.000 0.627 61 A CB -1.004 17.841 19.000 -0.257 0.000 0.818 61 A HN 0.385 nan 8.150 nan 0.000 0.445 62 V N -0.236 119.562 119.914 -0.194 0.000 2.407 62 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 62 V C 2.471 178.450 176.094 -0.191 0.000 1.055 62 V CA 1.879 64.097 62.300 -0.137 0.000 1.049 62 V CB -0.845 30.954 31.823 -0.040 0.000 0.662 62 V HN 0.604 nan 8.190 nan 0.000 0.455 63 L N 0.199 121.232 121.223 -0.317 0.000 2.005 63 L HA -0.106 4.234 4.340 -0.000 0.000 0.207 63 L C 2.227 178.849 176.870 -0.414 0.000 1.072 63 L CA 1.853 56.436 54.840 -0.429 0.000 0.744 63 L CB -0.559 40.951 42.059 -0.915 0.000 0.895 63 L HN 0.205 nan 8.230 nan 0.000 0.433 64 I N -0.253 119.974 120.570 -0.572 0.000 2.145 64 I HA -0.362 3.808 4.170 -0.000 0.000 0.244 64 I C 2.425 178.365 176.117 -0.294 0.000 1.075 64 I CA 1.949 62.926 61.300 -0.539 0.000 1.332 64 I CB -0.532 37.051 38.000 -0.695 0.000 1.033 64 I HN 0.407 nan 8.210 nan 0.000 0.410 65 E N 0.057 120.110 120.200 -0.244 0.000 2.150 65 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 65 E C 2.121 178.651 176.600 -0.118 0.000 0.985 65 E CA 1.563 57.870 56.400 -0.154 0.000 0.814 65 E CB -0.063 29.560 29.700 -0.129 0.000 0.752 65 E HN 0.495 nan 8.360 nan 0.000 0.466 66 T N 1.485 115.962 114.554 -0.128 0.000 2.737 66 T HA -0.112 4.238 4.350 -0.000 0.000 0.265 66 T C 1.941 176.591 174.700 -0.083 0.000 1.038 66 T CA 0.746 62.795 62.100 -0.084 0.000 1.144 66 T CB -0.166 68.656 68.868 -0.078 0.000 0.866 66 T HN 0.099 nan 8.240 nan 0.000 0.434 67 L N 0.736 121.890 121.223 -0.115 0.000 2.042 67 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 67 L C 2.673 179.492 176.870 -0.086 0.000 1.076 67 L CA 1.003 55.782 54.840 -0.102 0.000 0.749 67 L CB -0.810 41.190 42.059 -0.098 0.000 0.893 67 L HN 0.150 nan 8.230 nan 0.000 0.432 68 V N -0.591 119.274 119.914 -0.081 0.000 2.295 68 V HA -0.294 3.826 4.120 -0.000 0.000 0.246 68 V C 2.536 178.604 176.094 -0.043 0.000 1.049 68 V CA 2.399 64.663 62.300 -0.060 0.000 1.024 68 V CB -0.760 31.028 31.823 -0.059 0.000 0.648 68 V HN 0.474 nan 8.190 nan 0.000 0.447 69 T N 0.366 114.897 114.554 -0.038 0.000 2.849 69 T HA -0.147 4.203 4.350 -0.000 0.000 0.270 69 T C 1.551 176.253 174.700 0.003 0.000 1.066 69 T CA 1.213 63.304 62.100 -0.014 0.000 1.130 69 T CB -0.272 68.591 68.868 -0.008 0.000 0.864 69 T HN 0.177 nan 8.240 nan 0.000 0.481 70 L N 0.161 121.378 121.223 -0.009 0.000 2.599 70 L HA 0.336 4.676 4.340 -0.000 0.000 0.230 70 L C 1.691 178.551 176.870 -0.017 0.000 1.141 70 L CA 0.571 55.414 54.840 0.006 0.000 0.877 70 L CB -0.709 41.333 42.059 -0.029 0.000 1.009 70 L HN 0.417 nan 8.230 nan 0.000 0.447 71 G N -0.609 108.171 108.800 -0.034 0.000 2.203 71 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.231 71 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.231 71 G C 0.169 175.009 174.900 -0.100 0.000 1.058 71 G CA 0.001 45.074 45.100 -0.045 0.000 0.781 71 G HN 0.609 nan 8.290 nan 0.000 0.496 72 A N -0.066 122.679 122.820 -0.125 0.000 2.331 72 A HA 0.774 5.094 4.320 -0.000 0.000 0.320 72 A C 0.279 177.799 177.584 -0.107 0.000 1.138 72 A CA -0.542 51.376 52.037 -0.199 0.000 0.790 72 A CB 0.926 19.771 19.000 -0.259 0.000 1.206 72 A HN 0.427 nan 8.150 nan 0.000 0.470 73 E N 0.627 120.767 120.200 -0.100 0.000 2.392 73 E HA 0.394 4.744 4.350 -0.000 0.000 0.264 73 E C -0.808 175.897 176.600 0.175 0.000 1.024 73 E CA 0.010 56.448 56.400 0.064 0.000 0.903 73 E CB 1.097 30.873 29.700 0.126 0.000 0.963 73 E HN 0.349 nan 8.360 nan 0.000 0.432 74 V N 2.560 122.642 119.914 0.280 0.000 2.808 74 V HA 0.240 4.360 4.120 -0.000 0.000 0.308 74 V C -0.661 175.585 176.094 0.254 0.000 1.099 74 V CA -0.889 61.601 62.300 0.317 0.000 0.920 74 V CB 2.008 33.939 31.823 0.180 0.000 1.014 74 V HN 0.620 nan 8.190 nan 0.000 0.425 75 Q N 3.245 123.191 119.800 0.242 0.000 2.347 75 Q HA 0.479 4.819 4.340 -0.000 0.000 0.271 75 Q C -1.707 174.423 176.000 0.217 0.000 1.064 75 Q CA -0.523 55.308 55.803 0.047 0.000 0.800 75 Q CB 3.262 31.724 28.738 -0.460 0.000 1.304 75 Q HN 0.772 nan 8.270 nan 0.000 0.438 76 W N 1.476 122.785 121.300 0.016 0.000 2.962 76 W HA 0.592 5.252 4.660 -0.000 0.000 0.341 76 W C -0.970 175.582 176.519 0.055 0.000 1.155 76 W CA -0.383 56.966 57.345 0.006 0.000 1.165 76 W CB 2.398 31.843 29.460 -0.024 0.000 1.435 76 W HN 0.756 nan 8.180 nan 0.000 0.546 77 S N 1.257 116.909 115.700 -0.080 0.000 2.570 77 S HA 0.446 4.916 4.470 -0.000 0.000 0.270 77 S C -0.991 173.578 174.600 -0.053 0.000 1.149 77 S CA -0.678 57.519 58.200 -0.006 0.000 0.837 77 S CB 1.779 64.874 63.200 -0.175 0.000 1.124 77 S HN 0.383 nan 8.310 nan 0.000 0.465 78 S N -0.386 115.358 115.700 0.074 0.000 2.617 78 S HA 0.352 4.821 4.470 -0.000 0.000 0.269 78 S C 1.158 175.837 174.600 0.131 0.000 1.292 78 S CA -0.241 58.043 58.200 0.139 0.000 1.010 78 S CB 0.187 63.506 63.200 0.198 0.000 0.944 78 S HN 1.430 nan 8.310 nan 0.000 0.536 79 C N 2.863 122.205 119.300 0.071 0.000 2.693 79 C HA 0.541 5.001 4.460 -0.000 0.000 0.286 79 C C 0.313 175.426 174.990 0.204 0.000 1.277 79 C CA -0.900 58.215 59.018 0.161 0.000 1.705 79 C CB -2.038 25.665 27.740 -0.063 0.000 1.879 79 C HN 0.717 nan 8.230 nan 0.000 0.607 80 N N 0.824 119.635 118.700 0.185 0.000 2.516 80 N HA 0.225 4.965 4.740 -0.000 0.000 0.268 80 N C 0.414 175.889 175.510 -0.058 0.000 1.096 80 N CA -0.376 52.650 53.050 -0.040 0.000 0.954 80 N CB 1.409 40.014 38.487 0.197 0.000 1.676 80 N HN 0.365 nan 8.380 nan 0.000 0.490 81 I N -0.791 119.573 120.570 -0.343 0.000 2.756 81 I HA 0.035 4.205 4.170 -0.000 0.000 0.262 81 I C 0.235 176.198 176.117 -0.256 0.000 1.225 81 I CA 1.067 62.150 61.300 -0.361 0.000 1.472 81 I CB -0.239 37.401 38.000 -0.601 0.000 1.094 81 I HN 0.183 nan 8.210 nan 0.000 0.454 82 F N 1.451 121.421 119.950 0.033 0.000 2.717 82 F HA 0.158 4.685 4.527 -0.000 0.000 0.297 82 F C 2.641 178.491 175.800 0.083 0.000 1.113 82 F CA 0.349 58.387 58.000 0.063 0.000 1.319 82 F CB -0.412 38.618 39.000 0.049 0.000 1.097 82 F HN 0.101 nan 8.300 nan 0.000 0.595 83 S N -1.399 114.467 115.700 0.277 0.000 2.515 83 S HA -0.020 4.450 4.470 -0.000 0.000 0.231 83 S C 0.964 175.686 174.600 0.204 0.000 0.987 83 S CA 0.203 58.528 58.200 0.209 0.000 0.936 83 S CB -1.151 62.192 63.200 0.238 0.000 0.766 83 S HN 0.121 nan 8.310 nan 0.000 0.528 84 T N 3.156 117.836 114.554 0.210 0.000 2.930 84 T HA 0.164 4.514 4.350 -0.000 0.000 0.306 84 T C -0.221 174.581 174.700 0.170 0.000 1.045 84 T CA 0.155 62.366 62.100 0.185 0.000 1.134 84 T CB 0.599 69.570 68.868 0.172 0.000 0.961 84 T HN 0.413 nan 8.240 nan 0.000 0.545 85 Q N 2.641 122.516 119.800 0.126 0.000 2.368 85 Q HA 0.259 4.599 4.340 -0.000 0.000 0.263 85 Q C 0.812 176.879 176.000 0.112 0.000 1.009 85 Q CA -0.779 55.096 55.803 0.121 0.000 0.818 85 Q CB 1.044 29.806 28.738 0.041 0.000 1.239 85 Q HN 0.521 nan 8.270 nan 0.000 0.464 86 N N 1.990 120.812 118.700 0.203 0.000 2.036 86 N HA -0.219 4.521 4.740 -0.000 0.000 0.195 86 N C 1.590 177.182 175.510 0.137 0.000 1.037 86 N CA 1.696 54.861 53.050 0.192 0.000 0.855 86 N CB -0.215 38.409 38.487 0.227 0.000 1.033 86 N HN 0.699 nan 8.380 nan 0.000 0.423 87 H N 0.261 119.260 119.070 -0.119 0.000 2.422 87 H HA 0.106 4.662 4.556 -0.000 0.000 0.298 87 H C 1.794 177.002 175.328 -0.200 0.000 1.098 87 H CA 1.434 57.366 56.048 -0.193 0.000 1.315 87 H CB -0.748 28.677 29.762 -0.561 0.000 1.382 87 H HN 0.185 nan 8.280 nan 0.000 0.523 88 A N 1.673 124.101 122.820 -0.653 0.000 1.929 88 A HA 0.169 4.489 4.320 -0.000 0.000 0.216 88 A C 2.798 180.236 177.584 -0.243 0.000 1.176 88 A CA 1.662 53.401 52.037 -0.497 0.000 0.628 88 A CB -0.919 17.786 19.000 -0.491 0.000 0.816 88 A HN 0.608 nan 8.150 nan 0.000 0.444 89 A N 0.165 122.904 122.820 -0.134 0.000 1.858 89 A HA 0.136 4.456 4.320 -0.000 0.000 0.216 89 A C 2.532 180.058 177.584 -0.097 0.000 1.190 89 A CA 2.213 54.215 52.037 -0.059 0.000 0.617 89 A CB -1.134 17.902 19.000 0.060 0.000 0.827 89 A HN 1.024 nan 8.150 nan 0.000 0.443 90 A N -0.099 122.679 122.820 -0.070 0.000 1.858 90 A HA 0.116 4.435 4.320 -0.000 0.000 0.216 90 A C 2.563 180.060 177.584 -0.146 0.000 1.190 90 A CA 2.456 54.433 52.037 -0.100 0.000 0.617 90 A CB -1.276 17.716 19.000 -0.014 0.000 0.827 90 A HN 1.218 nan 8.150 nan 0.000 0.443 91 A N 0.104 122.849 122.820 -0.126 0.000 1.903 91 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 91 A C 2.037 179.526 177.584 -0.157 0.000 1.191 91 A CA 2.008 53.968 52.037 -0.128 0.000 0.638 91 A CB -0.648 18.265 19.000 -0.144 0.000 0.823 91 A HN 0.448 nan 8.150 nan 0.000 0.451 92 I N -0.362 120.097 120.570 -0.185 0.000 2.226 92 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 92 I C 2.956 178.942 176.117 -0.217 0.000 1.100 92 I CA 1.399 62.583 61.300 -0.194 0.000 1.374 92 I CB -1.685 36.186 38.000 -0.215 0.000 1.057 92 I HN 0.395 nan 8.210 nan 0.000 0.413 93 A N 0.880 123.519 122.820 -0.303 0.000 1.858 93 A HA -0.262 4.058 4.320 -0.000 0.000 0.216 93 A C 2.439 179.757 177.584 -0.444 0.000 1.190 93 A CA 1.977 53.690 52.037 -0.541 0.000 0.617 93 A CB -0.693 17.741 19.000 -0.943 0.000 0.827 93 A HN 0.375 nan 8.150 nan 0.000 0.443 94 K N -0.179 120.028 120.400 -0.321 0.000 2.211 94 K HA -0.095 4.225 4.320 -0.000 0.000 0.204 94 K C 1.720 178.252 176.600 -0.114 0.000 1.047 94 K CA 1.132 57.311 56.287 -0.181 0.000 0.935 94 K CB -0.286 32.146 32.500 -0.113 0.000 0.728 94 K HN 0.393 nan 8.250 nan 0.000 0.452 95 A N 0.272 123.018 122.820 -0.123 0.000 2.239 95 A HA 0.134 4.454 4.320 -0.000 0.000 0.209 95 A C 1.230 178.779 177.584 -0.059 0.000 1.171 95 A CA 0.894 52.881 52.037 -0.083 0.000 0.768 95 A CB -0.478 18.465 19.000 -0.095 0.000 0.790 95 A HN 0.548 nan 8.150 nan 0.000 0.478 96 G N -1.042 107.722 108.800 -0.060 0.000 2.137 96 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.237 96 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.237 96 G C -0.051 174.848 174.900 -0.001 0.000 1.002 96 G CA 0.277 45.373 45.100 -0.007 0.000 0.702 96 G HN 0.502 nan 8.290 nan 0.000 0.515 97 I N 0.780 121.327 120.570 -0.039 0.000 2.362 97 I HA 0.299 4.469 4.170 -0.000 0.000 0.289 97 I C -2.235 173.874 176.117 -0.013 0.000 0.994 97 I CA -2.625 58.662 61.300 -0.022 0.000 1.158 97 I CB 2.108 40.074 38.000 -0.056 0.000 1.315 97 I HN -0.189 nan 8.210 nan 0.000 0.451 98 P HA 0.050 nan 4.420 nan 0.000 0.259 98 P C -0.867 176.449 177.300 0.026 0.000 1.211 98 P CA 0.189 63.325 63.100 0.059 0.000 0.810 98 P CB 0.298 32.102 31.700 0.173 0.000 0.815 99 V N 5.479 125.266 119.914 -0.212 0.000 2.680 99 V HA 0.400 4.520 4.120 -0.000 0.000 0.309 99 V C -0.687 175.175 176.094 -0.388 0.000 1.052 99 V CA -0.489 61.756 62.300 -0.092 0.000 0.908 99 V CB 1.678 33.471 31.823 -0.050 0.000 1.001 99 V HN 0.336 nan 8.190 nan 0.000 0.431 100 Y N 2.604 123.015 120.300 0.186 0.000 2.609 100 Y HA 0.798 5.348 4.550 -0.000 0.000 0.350 100 Y C 0.173 176.154 175.900 0.134 0.000 1.050 100 Y CA -0.324 57.915 58.100 0.231 0.000 1.290 100 Y CB 1.705 40.200 38.460 0.059 0.000 1.094 100 Y HN 0.858 nan 8.280 nan 0.000 0.583 101 A N 1.981 124.970 122.820 0.282 0.000 2.599 101 A HA 0.847 5.167 4.320 -0.000 0.000 0.294 101 A C -2.245 175.520 177.584 0.302 0.000 1.055 101 A CA -0.809 51.269 52.037 0.069 0.000 0.683 101 A CB 1.219 20.295 19.000 0.125 0.000 1.278 101 A HN 0.729 nan 8.150 nan 0.000 0.412 102 W N 0.439 121.855 121.300 0.194 0.000 3.700 102 W HA 0.618 5.278 4.660 -0.000 0.000 0.279 102 W C -1.011 175.615 176.519 0.179 0.000 1.270 102 W CA -0.805 56.640 57.345 0.167 0.000 1.216 102 W CB 0.680 30.233 29.460 0.153 0.000 1.292 102 W HN 0.808 nan 8.180 nan 0.000 0.557 103 K N 2.208 122.842 120.400 0.391 0.000 2.436 103 K HA 0.425 4.745 4.320 -0.000 0.000 0.282 103 K C 0.937 177.797 176.600 0.433 0.000 1.044 103 K CA 1.375 57.865 56.287 0.338 0.000 1.028 103 K CB -0.063 32.613 32.500 0.294 0.000 0.919 103 K HN 1.517 nan 8.250 nan 0.000 0.474 104 G N 3.151 112.189 108.800 0.396 0.000 2.288 104 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.205 104 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.205 104 G C -0.380 174.711 174.900 0.318 0.000 1.071 104 G CA -0.282 45.072 45.100 0.422 0.000 0.788 104 G HN 0.686 nan 8.290 nan 0.000 0.491 105 E N 0.175 120.389 120.200 0.024 0.000 2.369 105 E HA 0.564 4.914 4.350 -0.000 0.000 0.255 105 E C 1.036 177.643 176.600 0.011 0.000 1.172 105 E CA 0.343 56.737 56.400 -0.010 0.000 0.932 105 E CB 0.646 30.116 29.700 -0.382 0.000 1.040 105 E HN 0.462 nan 8.360 nan 0.000 0.454 106 T N -2.165 112.445 114.554 0.093 0.000 2.940 106 T HA 0.151 4.501 4.350 -0.000 0.000 0.288 106 T C 0.568 175.297 174.700 0.048 0.000 1.033 106 T CA -0.914 61.219 62.100 0.055 0.000 1.033 106 T CB 1.264 70.195 68.868 0.105 0.000 1.079 106 T HN 0.244 nan 8.240 nan 0.000 0.496 107 D N 1.132 121.541 120.400 0.014 0.000 2.172 107 D HA -0.162 4.478 4.640 -0.000 0.000 0.196 107 D C 1.625 178.005 176.300 0.133 0.000 0.999 107 D CA 1.755 55.782 54.000 0.045 0.000 0.856 107 D CB 0.101 40.907 40.800 0.010 0.000 0.934 107 D HN 0.718 nan 8.370 nan 0.000 0.453 108 E N 1.075 121.345 120.200 0.117 0.000 2.028 108 E HA -0.117 4.232 4.350 -0.000 0.000 0.191 108 E C 2.096 178.819 176.600 0.205 0.000 0.988 108 E CA 0.774 57.258 56.400 0.140 0.000 0.799 108 E CB -0.317 29.448 29.700 0.108 0.000 0.755 108 E HN 0.419 nan 8.360 nan 0.000 0.447 109 E N -0.113 120.212 120.200 0.209 0.000 2.118 109 E HA -0.251 4.099 4.350 -0.000 0.000 0.195 109 E C 1.899 178.634 176.600 0.224 0.000 0.992 109 E CA 1.154 57.725 56.400 0.286 0.000 0.804 109 E CB -0.330 29.574 29.700 0.341 0.000 0.741 109 E HN 0.269 nan 8.360 nan 0.000 0.458 110 Y N 2.020 122.317 120.300 -0.005 0.000 2.053 110 Y HA -0.271 4.279 4.550 -0.000 0.000 0.277 110 Y C 2.229 178.121 175.900 -0.013 0.000 1.159 110 Y CA 1.500 59.554 58.100 -0.076 0.000 1.125 110 Y CB -0.526 37.875 38.460 -0.099 0.000 0.969 110 Y HN 0.047 nan 8.280 nan 0.000 0.492 111 L N -0.421 120.786 121.223 -0.028 0.000 2.127 111 L HA -0.247 4.093 4.340 -0.000 0.000 0.211 111 L C 2.170 178.998 176.870 -0.069 0.000 1.089 111 L CA 2.389 57.166 54.840 -0.104 0.000 0.757 111 L CB -1.413 40.678 42.059 0.054 0.000 0.899 111 L HN 0.677 nan 8.230 nan 0.000 0.434 112 W N 0.498 121.745 121.300 -0.087 0.000 2.355 112 W HA -0.220 4.440 4.660 -0.000 0.000 0.309 112 W C 2.753 179.200 176.519 -0.119 0.000 1.206 112 W CA 2.276 59.591 57.345 -0.051 0.000 1.284 112 W CB -0.667 28.819 29.460 0.043 0.000 1.145 112 W HN 0.225 nan 8.180 nan 0.000 0.502 113 C N 0.525 119.753 119.300 -0.120 0.000 2.413 113 C HA -0.253 4.207 4.460 -0.000 0.000 0.278 113 C C 2.714 177.391 174.990 -0.521 0.000 1.224 113 C CA 1.434 60.258 59.018 -0.323 0.000 1.732 113 C CB -1.549 26.142 27.740 -0.083 0.000 2.050 113 C HN 0.383 nan 8.230 nan 0.000 0.463 114 I N 1.049 121.336 120.570 -0.471 0.000 2.113 114 I HA -0.333 3.837 4.170 -0.000 0.000 0.242 114 I C 2.590 178.417 176.117 -0.484 0.000 1.057 114 I CA 2.004 63.025 61.300 -0.465 0.000 1.314 114 I CB -0.829 36.899 38.000 -0.453 0.000 1.022 114 I HN 0.519 nan 8.210 nan 0.000 0.408 115 E N 0.351 120.269 120.200 -0.469 0.000 2.097 115 E HA -0.272 4.077 4.350 -0.000 0.000 0.196 115 E C 2.088 178.375 176.600 -0.522 0.000 1.000 115 E CA 1.106 57.250 56.400 -0.428 0.000 0.804 115 E CB -0.213 29.312 29.700 -0.292 0.000 0.740 115 E HN 0.521 nan 8.360 nan 0.000 0.454 116 Q N -0.199 119.098 119.800 -0.838 0.000 2.439 116 Q HA -0.104 4.236 4.340 -0.000 0.000 0.211 116 Q C 2.125 177.632 176.000 -0.821 0.000 0.978 116 Q CA 1.638 56.826 55.803 -1.025 0.000 0.897 116 Q CB -0.459 27.124 28.738 -1.926 0.000 0.956 116 Q HN 0.469 nan 8.270 nan 0.000 0.483 117 T N -3.451 110.729 114.554 -0.623 0.000 3.037 117 T HA 0.170 4.520 4.350 -0.000 0.000 0.251 117 T C 1.909 176.400 174.700 -0.348 0.000 1.079 117 T CA -0.155 61.675 62.100 -0.451 0.000 1.067 117 T CB -0.115 68.565 68.868 -0.315 0.000 0.948 117 T HN 0.106 nan 8.240 nan 0.000 0.496 118 L N -0.714 120.300 121.223 -0.348 0.000 2.042 118 L HA 0.068 4.408 4.340 -0.000 0.000 0.210 118 L C 0.424 177.086 176.870 -0.346 0.000 1.076 118 L CA 1.063 55.660 54.840 -0.404 0.000 0.749 118 L CB -0.580 41.079 42.059 -0.667 0.000 0.893 118 L HN 0.288 nan 8.230 nan 0.000 0.432 119 Y N -1.356 118.898 120.300 -0.076 0.000 2.341 119 Y HA 0.441 4.991 4.550 -0.000 0.000 0.337 119 Y C 0.000 175.911 175.900 0.018 0.000 1.014 119 Y CA -1.018 57.116 58.100 0.057 0.000 1.111 119 Y CB 0.845 39.301 38.460 -0.006 0.000 1.194 119 Y HN -0.233 nan 8.280 nan 0.000 0.462 120 F N 0.875 120.863 119.950 0.064 0.000 2.457 120 F HA 0.370 4.897 4.527 -0.000 0.000 0.330 120 F C 1.533 177.366 175.800 0.055 0.000 1.069 120 F CA -1.633 56.389 58.000 0.037 0.000 1.009 120 F CB 1.200 40.196 39.000 -0.006 0.000 1.276 120 F HN 0.406 nan 8.300 nan 0.000 0.492 121 K N 0.188 120.719 120.400 0.217 0.000 2.360 121 K HA -0.134 4.186 4.320 -0.000 0.000 0.201 121 K C 0.092 176.767 176.600 0.126 0.000 1.046 121 K CA 1.738 58.105 56.287 0.133 0.000 0.940 121 K CB -0.188 32.372 32.500 0.099 0.000 0.748 121 K HN 0.702 nan 8.250 nan 0.000 0.465 122 D N -1.214 119.277 120.400 0.152 0.000 2.650 122 D HA 0.214 4.854 4.640 -0.000 0.000 0.265 122 D C 0.356 176.710 176.300 0.091 0.000 1.339 122 D CA 0.078 54.136 54.000 0.098 0.000 0.816 122 D CB 0.585 41.426 40.800 0.067 0.000 1.091 122 D HN 0.260 nan 8.370 nan 0.000 0.483 123 G N 0.872 109.757 108.800 0.142 0.000 2.408 123 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.682 123 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.682 123 G C -3.239 171.745 174.900 0.140 0.000 1.303 123 G CA -1.140 44.038 45.100 0.131 0.000 0.966 123 G HN 0.035 nan 8.290 nan 0.000 0.560 124 P HA 0.462 nan 4.420 nan 0.000 0.274 124 P C 0.743 177.922 177.300 -0.202 0.000 1.246 124 P CA -0.645 62.399 63.100 -0.093 0.000 0.795 124 P CB 0.372 31.984 31.700 -0.146 0.000 1.006 125 L N -0.430 120.640 121.223 -0.255 0.000 2.554 125 L HA 0.148 4.488 4.340 -0.000 0.000 0.293 125 L C 0.223 176.932 176.870 -0.269 0.000 1.252 125 L CA 0.171 54.790 54.840 -0.369 0.000 0.862 125 L CB -0.273 41.657 42.059 -0.215 0.000 1.113 125 L HN 0.264 nan 8.230 nan 0.000 0.510 129 L N 5.946 127.068 121.223 -0.168 0.000 2.295 129 L HA 0.578 4.918 4.340 -0.000 0.000 0.281 129 L C -1.165 175.571 176.870 -0.222 0.000 1.018 129 L CA -0.073 54.683 54.840 -0.140 0.000 0.841 129 L CB 0.796 42.809 42.059 -0.078 0.000 1.218 129 L HN 0.492 nan 8.230 nan 0.000 0.424 130 D N 2.850 123.158 120.400 -0.153 0.000 2.340 130 D HA 0.333 4.973 4.640 -0.000 0.000 0.240 130 D C -1.456 174.768 176.300 -0.127 0.000 1.001 130 D CA -0.151 53.748 54.000 -0.168 0.000 0.888 130 D CB 2.375 43.092 40.800 -0.138 0.000 1.310 130 D HN 0.410 nan 8.370 nan 0.000 0.474 131 D N 0.872 121.178 120.400 -0.155 0.000 2.358 131 D HA 0.440 5.080 4.640 -0.000 0.000 0.253 131 D C 0.585 176.674 176.300 -0.351 0.000 1.288 131 D CA -0.201 53.684 54.000 -0.192 0.000 0.950 131 D CB 0.359 41.080 40.800 -0.131 0.000 1.197 131 D HN 0.620 nan 8.370 nan 0.000 0.550 132 G N 1.897 110.431 108.800 -0.444 0.000 2.316 132 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.203 132 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.203 132 G C 1.044 175.857 174.900 -0.146 0.000 0.999 132 G CA 0.386 45.113 45.100 -0.621 0.000 0.649 132 G HN 1.437 nan 8.290 nan 0.000 0.489 133 G N -0.063 108.698 108.800 -0.065 0.000 2.176 133 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.253 133 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.253 133 G C 0.801 175.752 174.900 0.086 0.000 0.979 133 G CA 1.200 46.303 45.100 0.006 0.000 0.641 133 G HN 0.617 nan 8.290 nan 0.000 0.530 134 D N 0.028 120.522 120.400 0.158 0.000 2.117 134 D HA -0.044 4.596 4.640 -0.000 0.000 0.197 134 D C 2.505 178.820 176.300 0.025 0.000 0.987 134 D CA 1.131 55.227 54.000 0.160 0.000 0.829 134 D CB -0.022 40.931 40.800 0.254 0.000 0.961 134 D HN 0.471 nan 8.370 nan 0.000 0.460 135 L N 0.994 122.186 121.223 -0.051 0.000 1.988 135 L HA -0.177 4.163 4.340 -0.000 0.000 0.207 135 L C 2.653 179.484 176.870 -0.064 0.000 1.071 135 L CA 1.990 56.758 54.840 -0.119 0.000 0.744 135 L CB -0.710 41.234 42.059 -0.191 0.000 0.893 135 L HN 0.144 nan 8.230 nan 0.000 0.433 136 T N -2.855 111.673 114.554 -0.042 0.000 2.803 136 T HA -0.243 4.107 4.350 -0.000 0.000 0.269 136 T C 1.789 176.532 174.700 0.070 0.000 1.052 136 T CA 1.619 63.729 62.100 0.017 0.000 1.136 136 T CB -0.640 68.207 68.868 -0.035 0.000 0.864 136 T HN 0.401 nan 8.240 nan 0.000 0.467 137 N N 0.909 119.628 118.700 0.031 0.000 2.171 137 N HA -0.048 4.691 4.740 -0.000 0.000 0.184 137 N C 1.947 177.513 175.510 0.094 0.000 1.021 137 N CA 1.139 54.219 53.050 0.051 0.000 0.854 137 N CB -0.349 38.175 38.487 0.062 0.000 0.994 137 N HN 0.368 nan 8.380 nan 0.000 0.426 138 L N 1.729 122.992 121.223 0.066 0.000 2.012 138 L HA -0.052 4.288 4.340 -0.000 0.000 0.210 138 L C 2.229 179.188 176.870 0.149 0.000 1.073 138 L CA 1.371 56.260 54.840 0.083 0.000 0.748 138 L CB -0.793 41.268 42.059 0.003 0.000 0.891 138 L HN 0.161 nan 8.230 nan 0.000 0.431 139 I N -1.091 119.528 120.570 0.082 0.000 2.142 139 I HA -0.357 3.813 4.170 -0.000 0.000 0.240 139 I C 2.437 178.631 176.117 0.128 0.000 1.078 139 I CA 1.558 62.913 61.300 0.092 0.000 1.343 139 I CB -0.535 37.448 38.000 -0.027 0.000 1.046 139 I HN 0.364 nan 8.210 nan 0.000 0.405 140 H N 0.153 119.245 119.070 0.036 0.000 2.422 140 H HA -0.160 4.396 4.556 -0.000 0.000 0.298 140 H C 2.368 177.721 175.328 0.042 0.000 1.098 140 H CA 2.200 58.267 56.048 0.032 0.000 1.315 140 H CB -0.254 29.517 29.762 0.016 0.000 1.382 140 H HN 0.465 nan 8.280 nan 0.000 0.523 141 T N -2.974 111.682 114.554 0.170 0.000 3.039 141 T HA 0.064 4.413 4.350 -0.000 0.000 0.250 141 T C 1.523 176.264 174.700 0.069 0.000 1.052 141 T CA 0.304 62.467 62.100 0.105 0.000 1.125 141 T CB 0.405 69.325 68.868 0.088 0.000 0.908 141 T HN 0.053 nan 8.240 nan 0.000 0.473 142 K N -0.118 120.350 120.400 0.113 0.000 2.412 142 K HA 0.261 4.581 4.320 -0.000 0.000 0.202 142 K C -0.528 175.953 176.600 -0.199 0.000 1.102 142 K CA 0.151 56.428 56.287 -0.016 0.000 1.027 142 K CB 0.687 33.200 32.500 0.021 0.000 0.931 142 K HN 0.475 nan 8.250 nan 0.000 0.557 143 Y N 0.996 121.285 120.300 -0.019 0.000 2.658 143 Y HA 0.205 4.754 4.550 -0.000 0.000 0.273 143 Y C -1.765 174.098 175.900 -0.061 0.000 0.992 143 Y CA -2.148 55.934 58.100 -0.030 0.000 1.105 143 Y CB 0.722 39.153 38.460 -0.049 0.000 1.188 143 Y HN -0.071 nan 8.280 nan 0.000 0.616 144 P HA -0.234 nan 4.420 nan 0.000 0.219 144 P C 0.644 177.925 177.300 -0.031 0.000 1.144 144 P CA 1.602 64.683 63.100 -0.031 0.000 0.806 144 P CB 0.500 32.184 31.700 -0.026 0.000 0.771 145 Q N -0.743 119.060 119.800 0.006 0.000 2.331 145 Q HA 0.068 4.408 4.340 -0.000 0.000 0.203 145 Q C 2.323 178.330 176.000 0.011 0.000 0.944 145 Q CA 0.615 56.423 55.803 0.008 0.000 0.892 145 Q CB -0.371 28.379 28.738 0.020 0.000 0.983 145 Q HN 0.304 nan 8.270 nan 0.000 0.482 146 L N -0.212 121.026 121.223 0.025 0.000 2.313 146 L HA -0.105 4.235 4.340 -0.000 0.000 0.214 146 L C 1.862 178.694 176.870 -0.062 0.000 1.119 146 L CA -0.013 54.817 54.840 -0.016 0.000 0.809 146 L CB -0.248 41.781 42.059 -0.051 0.000 0.933 146 L HN 0.246 nan 8.230 nan 0.000 0.449 147 L N 1.488 122.662 121.223 -0.082 0.000 1.963 147 L HA -0.167 4.173 4.340 -0.000 0.000 0.220 147 L C -0.360 176.456 176.870 -0.089 0.000 1.076 147 L CA 2.407 57.166 54.840 -0.134 0.000 0.772 147 L CB -1.616 40.320 42.059 -0.206 0.000 0.892 147 L HN 0.156 nan 8.230 nan 0.000 0.435 148 P HA -0.074 nan 4.420 nan 0.000 0.234 148 P C 1.034 178.315 177.300 -0.032 0.000 1.162 148 P CA 1.516 64.591 63.100 -0.041 0.000 0.759 148 P CB -0.313 31.369 31.700 -0.030 0.000 0.813 149 G N -0.638 108.140 108.800 -0.038 0.000 2.833 149 G HA2 0.153 4.113 3.960 -0.000 0.000 0.210 149 G HA3 0.153 4.113 3.960 -0.000 0.000 0.210 149 G C 0.607 175.489 174.900 -0.031 0.000 1.139 149 G CA -0.132 44.949 45.100 -0.031 0.000 0.771 149 G HN 0.207 nan 8.290 nan 0.000 0.535 150 I N 0.649 121.193 120.570 -0.043 0.000 2.365 150 I HA 0.280 4.450 4.170 -0.000 0.000 0.291 150 I C 1.433 177.547 176.117 -0.004 0.000 1.004 150 I CA -0.483 60.796 61.300 -0.035 0.000 1.311 150 I CB 1.986 39.950 38.000 -0.061 0.000 1.401 150 I HN 0.010 nan 8.210 nan 0.000 0.491 151 R N 4.169 124.690 120.500 0.037 0.000 2.173 151 R HA 0.232 4.572 4.340 -0.000 0.000 0.208 151 R C 0.467 176.780 176.300 0.021 0.000 1.035 151 R CA 0.418 56.542 56.100 0.039 0.000 1.004 151 R CB 0.448 30.806 30.300 0.096 0.000 0.917 151 R HN 0.880 nan 8.270 nan 0.000 0.462 152 G N -0.014 108.795 108.800 0.015 0.000 2.616 152 G HA2 0.372 4.331 3.960 -0.000 0.000 0.294 152 G HA3 0.372 4.331 3.960 -0.000 0.000 0.294 152 G C -1.571 173.309 174.900 -0.032 0.000 1.489 152 G CA -0.781 44.309 45.100 -0.017 0.000 0.836 152 G HN 0.030 nan 8.290 nan 0.000 0.527 153 I N 0.719 121.266 120.570 -0.038 0.000 2.493 153 I HA 0.601 4.771 4.170 -0.000 0.000 0.298 153 I C -0.006 176.070 176.117 -0.069 0.000 0.998 153 I CA -0.857 60.413 61.300 -0.052 0.000 1.137 153 I CB 2.244 40.219 38.000 -0.042 0.000 1.310 153 I HN 0.408 nan 8.210 nan 0.000 0.445 154 S N 4.958 120.615 115.700 -0.071 0.000 2.745 154 S HA 0.296 4.766 4.470 -0.000 0.000 0.283 154 S C -0.717 173.850 174.600 -0.055 0.000 1.170 154 S CA -0.576 57.589 58.200 -0.060 0.000 1.119 154 S CB 0.477 63.649 63.200 -0.047 0.000 1.035 154 S HN 0.478 nan 8.310 nan 0.000 0.483 155 E N 2.309 122.473 120.200 -0.061 0.000 2.231 155 E HA 0.320 4.670 4.350 -0.000 0.000 0.277 155 E C 0.341 176.923 176.600 -0.029 0.000 0.999 155 E CA -0.261 56.099 56.400 -0.066 0.000 0.827 155 E CB 1.673 31.314 29.700 -0.098 0.000 1.101 155 E HN 0.824 nan 8.360 nan 0.000 0.393 156 E N 1.372 121.555 120.200 -0.029 0.000 2.399 156 E HA 0.049 4.399 4.350 -0.000 0.000 0.205 156 E C -0.015 176.577 176.600 -0.013 0.000 0.906 156 E CA 0.158 56.564 56.400 0.010 0.000 0.998 156 E CB 0.745 30.489 29.700 0.072 0.000 1.002 156 E HN 0.366 nan 8.360 nan 0.000 0.501 157 T N -0.971 113.536 114.554 -0.078 0.000 2.952 157 T HA 0.172 4.522 4.350 -0.000 0.000 0.286 157 T C 1.040 175.698 174.700 -0.069 0.000 1.024 157 T CA -0.238 61.809 62.100 -0.088 0.000 1.029 157 T CB 1.675 70.429 68.868 -0.189 0.000 1.094 157 T HN -0.076 nan 8.240 nan 0.000 0.515 158 T N 2.172 116.710 114.554 -0.027 0.000 2.665 158 T HA -0.123 4.227 4.350 -0.000 0.000 0.268 158 T C 1.988 176.702 174.700 0.023 0.000 1.035 158 T CA 2.195 64.310 62.100 0.024 0.000 1.151 158 T CB -0.594 68.294 68.868 0.033 0.000 0.862 158 T HN 0.726 nan 8.240 nan 0.000 0.438 159 T N 0.998 115.510 114.554 -0.070 0.000 2.788 159 T HA -0.003 4.347 4.350 -0.000 0.000 0.268 159 T C 2.248 176.898 174.700 -0.082 0.000 1.044 159 T CA 1.209 63.248 62.100 -0.101 0.000 1.139 159 T CB -0.748 67.977 68.868 -0.238 0.000 0.867 159 T HN 0.543 nan 8.240 nan 0.000 0.454 160 G N 1.020 109.722 108.800 -0.163 0.000 2.414 160 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.215 160 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.215 160 G C 1.686 176.560 174.900 -0.043 0.000 1.188 160 G CA 0.686 45.712 45.100 -0.122 0.000 0.783 160 G HN 0.416 nan 8.290 nan 0.000 0.537 161 V N 0.844 120.743 119.914 -0.025 0.000 2.469 161 V HA -0.235 3.885 4.120 -0.000 0.000 0.251 161 V C 2.504 178.662 176.094 0.107 0.000 1.064 161 V CA 2.067 64.354 62.300 -0.022 0.000 1.066 161 V CB -0.646 31.212 31.823 0.058 0.000 0.667 161 V HN 0.542 nan 8.190 nan 0.000 0.461 162 H N 0.920 120.047 119.070 0.094 0.000 2.319 162 H HA -0.169 4.387 4.556 -0.000 0.000 0.299 162 H C 2.245 177.639 175.328 0.110 0.000 1.092 162 H CA 2.407 58.548 56.048 0.154 0.000 1.302 162 H CB -0.130 29.684 29.762 0.087 0.000 1.373 162 H HN 0.441 nan 8.280 nan 0.000 0.497 163 N N 0.240 119.092 118.700 0.254 0.000 2.223 163 N HA -0.078 4.662 4.740 -0.000 0.000 0.185 163 N C 2.337 177.853 175.510 0.010 0.000 1.016 163 N CA 0.785 53.925 53.050 0.150 0.000 0.863 163 N CB -0.189 38.363 38.487 0.108 0.000 0.983 163 N HN 0.279 nan 8.380 nan 0.000 0.429 164 L N -0.699 120.472 121.223 -0.087 0.000 2.012 164 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 164 L C 1.650 178.386 176.870 -0.222 0.000 1.073 164 L CA 1.305 56.011 54.840 -0.223 0.000 0.748 164 L CB -0.539 41.303 42.059 -0.362 0.000 0.891 164 L HN 0.256 nan 8.230 nan 0.000 0.431 165 Y N 0.006 120.247 120.300 -0.098 0.000 2.224 165 Y HA -0.158 4.392 4.550 -0.000 0.000 0.289 165 Y C 1.896 177.736 175.900 -0.100 0.000 1.146 165 Y CA 0.779 58.808 58.100 -0.118 0.000 1.182 165 Y CB -0.469 37.899 38.460 -0.155 0.000 0.983 165 Y HN 0.125 nan 8.280 nan 0.000 0.524 170 N N 0.792 119.499 118.700 0.013 0.000 2.401 170 N HA 0.327 5.067 4.740 -0.000 0.000 0.264 170 N C 0.997 176.518 175.510 0.018 0.000 1.238 170 N CA 0.732 53.792 53.050 0.016 0.000 0.889 170 N CB 0.835 39.334 38.487 0.019 0.000 1.196 170 N HN 1.005 nan 8.380 nan 0.000 0.511 171 G N 1.050 109.859 108.800 0.016 0.000 2.309 171 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.286 171 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.286 171 G C 0.875 175.796 174.900 0.035 0.000 1.002 171 G CA 0.596 45.709 45.100 0.022 0.000 0.786 171 G HN 0.493 nan 8.290 nan 0.000 0.511 172 I N -0.933 119.658 120.570 0.035 0.000 3.265 172 I HA 0.203 4.373 4.170 -0.000 0.000 0.282 172 I C 1.289 177.473 176.117 0.111 0.000 1.207 172 I CA -0.386 60.954 61.300 0.067 0.000 1.449 172 I CB 0.036 38.062 38.000 0.043 0.000 1.121 172 I HN 0.160 nan 8.210 nan 0.000 0.442 173 L N 3.468 124.711 121.223 0.035 0.000 2.477 173 L HA 0.038 4.378 4.340 -0.000 0.000 0.272 173 L C 0.614 177.588 176.870 0.173 0.000 1.157 173 L CA 0.908 55.777 54.840 0.049 0.000 0.889 173 L CB 0.433 42.467 42.059 -0.041 0.000 1.158 173 L HN 0.182 nan 8.230 nan 0.000 0.473 174 K N 4.331 124.959 120.400 0.380 0.000 2.374 174 K HA 0.230 4.550 4.320 -0.000 0.000 0.202 174 K C -0.317 176.335 176.600 0.087 0.000 1.040 174 K CA 0.082 56.458 56.287 0.148 0.000 1.085 174 K CB 1.003 33.508 32.500 0.009 0.000 0.873 174 K HN 0.430 nan 8.250 nan 0.000 0.539 175 V N 1.661 121.653 119.914 0.130 0.000 2.888 175 V HA 0.439 4.559 4.120 -0.000 0.000 0.309 175 V C -2.941 173.197 176.094 0.072 0.000 1.114 175 V CA -2.637 59.707 62.300 0.074 0.000 0.940 175 V CB 2.594 34.450 31.823 0.056 0.000 1.021 175 V HN -0.101 nan 8.190 nan 0.000 0.426 176 P HA 0.401 nan 4.420 nan 0.000 0.264 176 P C -1.063 176.274 177.300 0.062 0.000 1.193 176 P CA 0.363 63.535 63.100 0.120 0.000 0.763 176 P CB 0.717 32.499 31.700 0.138 0.000 0.810 177 A N 3.961 126.825 122.820 0.072 0.000 2.435 177 A HA 0.715 5.035 4.320 -0.000 0.000 0.304 177 A C -0.864 176.732 177.584 0.020 0.000 1.064 177 A CA -0.734 51.296 52.037 -0.011 0.000 0.727 177 A CB 1.059 20.006 19.000 -0.087 0.000 1.284 177 A HN 0.434 nan 8.150 nan 0.000 0.415 178 I N 1.811 122.358 120.570 -0.037 0.000 2.404 178 I HA 0.213 4.383 4.170 -0.000 0.000 0.293 178 I C -0.222 175.861 176.117 -0.056 0.000 0.992 178 I CA -0.742 60.550 61.300 -0.013 0.000 1.149 178 I CB 1.869 39.852 38.000 -0.028 0.000 1.315 178 I HN 0.706 nan 8.210 nan 0.000 0.446 179 N N 6.141 124.789 118.700 -0.086 0.000 2.739 179 N HA 0.089 4.829 4.740 -0.000 0.000 0.266 179 N C 0.631 176.198 175.510 0.095 0.000 1.168 179 N CA 0.030 53.052 53.050 -0.047 0.000 1.055 179 N CB 0.791 39.216 38.487 -0.103 0.000 1.393 179 N HN 0.414 nan 8.380 nan 0.000 0.514 180 V N 2.611 122.562 119.914 0.063 0.000 2.427 180 V HA -0.202 3.918 4.120 -0.000 0.000 0.248 180 V C 2.432 178.585 176.094 0.097 0.000 1.051 180 V CA 1.467 63.818 62.300 0.086 0.000 1.048 180 V CB -0.709 31.152 31.823 0.063 0.000 0.666 180 V HN 0.739 nan 8.190 nan 0.000 0.456 181 N N 0.638 119.389 118.700 0.084 0.000 2.061 181 N HA -0.218 4.522 4.740 -0.000 0.000 0.193 181 N C 1.102 176.679 175.510 0.112 0.000 1.030 181 N CA 1.852 54.950 53.050 0.080 0.000 0.856 181 N CB -0.185 38.340 38.487 0.063 0.000 1.023 181 N HN 0.411 nan 8.380 nan 0.000 0.424 182 D N 0.474 120.987 120.400 0.188 0.000 2.323 182 D HA 0.012 4.652 4.640 -0.000 0.000 0.239 182 D C -0.147 176.262 176.300 0.182 0.000 1.129 182 D CA 0.141 54.269 54.000 0.213 0.000 0.865 182 D CB -0.115 40.906 40.800 0.369 0.000 0.913 182 D HN 0.099 nan 8.370 nan 0.000 0.517 183 S N -0.048 115.746 115.700 0.157 0.000 2.505 183 S HA 0.104 4.574 4.470 -0.000 0.000 0.276 183 S C 1.793 176.416 174.600 0.038 0.000 1.274 183 S CA -0.711 57.554 58.200 0.109 0.000 1.053 183 S CB 1.028 64.285 63.200 0.096 0.000 0.919 183 S HN -0.090 nan 8.310 nan 0.000 0.490 184 V N 4.862 124.766 119.914 -0.017 0.000 2.233 184 V HA -0.252 3.868 4.120 -0.000 0.000 0.252 184 V C 2.618 178.746 176.094 0.057 0.000 1.063 184 V CA 2.573 64.828 62.300 -0.074 0.000 1.032 184 V CB -1.706 29.910 31.823 -0.345 0.000 0.645 184 V HN 1.058 nan 8.190 nan 0.000 0.446 185 T N -2.648 111.867 114.554 -0.065 0.000 3.427 185 T HA -0.078 4.272 4.350 -0.000 0.000 0.256 185 T C 1.314 175.936 174.700 -0.131 0.000 1.172 185 T CA 1.083 62.999 62.100 -0.307 0.000 1.018 185 T CB 0.009 68.595 68.868 -0.470 0.000 0.981 185 T HN 0.421 nan 8.240 nan 0.000 0.555 186 K N 1.280 121.713 120.400 0.056 0.000 2.448 186 K HA 0.121 4.441 4.320 -0.000 0.000 0.220 186 K C 2.511 179.158 176.600 0.077 0.000 1.259 186 K CA 1.136 57.447 56.287 0.040 0.000 0.810 186 K CB -0.303 32.209 32.500 0.021 0.000 1.540 186 K HN 0.371 nan 8.250 nan 0.000 0.434 187 S N 1.390 117.122 115.700 0.053 0.000 2.383 187 S HA -0.043 4.427 4.470 -0.000 0.000 0.229 187 S C 1.581 176.135 174.600 -0.076 0.000 1.030 187 S CA 0.962 59.163 58.200 0.003 0.000 1.002 187 S CB -0.104 63.102 63.200 0.009 0.000 0.829 187 S HN 0.126 nan 8.310 nan 0.000 0.467 188 K N -0.066 120.294 120.400 -0.066 0.000 2.417 188 K HA 0.352 4.672 4.320 -0.000 0.000 0.196 188 K C -0.120 176.010 176.600 -0.784 0.000 1.023 188 K CA 0.065 56.134 56.287 -0.364 0.000 1.122 188 K CB -0.108 32.172 32.500 -0.366 0.000 0.850 188 K HN 0.533 nan 8.250 nan 0.000 0.521 189 F N -0.977 118.790 119.950 -0.305 0.000 1.901 189 F HA 0.030 4.557 4.527 -0.000 0.000 0.239 189 F C 1.952 177.627 175.800 -0.208 0.000 1.133 189 F CA -0.295 57.542 58.000 -0.271 0.000 1.271 189 F CB -0.461 38.498 39.000 -0.067 0.000 1.652 189 F HN -0.072 nan 8.300 nan 0.000 0.543 190 D N 1.218 121.660 120.400 0.071 0.000 2.137 190 D HA -0.228 4.412 4.640 -0.000 0.000 0.189 190 D C 1.412 177.656 176.300 -0.093 0.000 0.998 190 D CA 2.320 56.301 54.000 -0.031 0.000 0.839 190 D CB -0.566 40.248 40.800 0.024 0.000 0.962 190 D HN 0.389 nan 8.370 nan 0.000 0.446 191 N N -0.228 118.455 118.700 -0.028 0.000 2.061 191 N HA -0.196 4.544 4.740 -0.000 0.000 0.193 191 N C 1.951 177.393 175.510 -0.114 0.000 1.030 191 N CA 1.036 54.072 53.050 -0.023 0.000 0.856 191 N CB -0.092 38.368 38.487 -0.045 0.000 1.023 191 N HN 0.190 nan 8.380 nan 0.000 0.424 192 L N 0.346 121.424 121.223 -0.243 0.000 2.004 192 L HA -0.054 4.286 4.340 -0.000 0.000 0.205 192 L C 1.874 178.625 176.870 -0.198 0.000 1.089 192 L CA 1.478 56.128 54.840 -0.317 0.000 0.756 192 L CB -1.094 40.603 42.059 -0.603 0.000 0.900 192 L HN 0.056 nan 8.230 nan 0.000 0.440 193 Y N 0.637 120.853 120.300 -0.140 0.000 2.165 193 Y HA -0.067 4.483 4.550 -0.000 0.000 0.286 193 Y C 2.549 178.336 175.900 -0.188 0.000 1.155 193 Y CA 0.890 58.920 58.100 -0.118 0.000 1.164 193 Y CB -1.747 36.682 38.460 -0.052 0.000 0.978 193 Y HN 0.317 nan 8.280 nan 0.000 0.513 194 G N -0.723 107.938 108.800 -0.233 0.000 2.514 194 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.217 194 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.217 194 G C 1.870 176.489 174.900 -0.468 0.000 1.198 194 G CA 1.580 46.200 45.100 -0.800 0.000 0.780 194 G HN 0.484 nan 8.290 nan 0.000 0.565 195 C N -0.207 118.980 119.300 -0.188 0.000 2.429 195 C HA 0.049 4.509 4.460 -0.000 0.000 0.277 195 C C 2.794 177.823 174.990 0.065 0.000 1.262 195 C CA 0.780 59.856 59.018 0.097 0.000 1.733 195 C CB -0.980 26.820 27.740 0.100 0.000 2.010 195 C HN 0.562 nan 8.230 nan 0.000 0.483 196 R N 0.820 121.340 120.500 0.033 0.000 2.185 196 R HA -0.200 4.139 4.340 -0.000 0.000 0.247 196 R C 1.783 178.127 176.300 0.075 0.000 1.159 196 R CA 1.766 57.901 56.100 0.057 0.000 0.988 196 R CB -0.121 30.225 30.300 0.077 0.000 0.871 196 R HN 0.663 nan 8.270 nan 0.000 0.458 197 E N -1.561 118.683 120.200 0.074 0.000 2.330 197 E HA -0.022 4.328 4.350 -0.000 0.000 0.200 197 E C 1.797 178.475 176.600 0.130 0.000 0.922 197 E CA 0.717 57.177 56.400 0.100 0.000 0.935 197 E CB 0.539 30.285 29.700 0.077 0.000 0.917 197 E HN 0.375 nan 8.360 nan 0.000 0.491 198 S N 0.999 116.791 115.700 0.154 0.000 2.425 198 S HA -0.071 4.399 4.470 -0.000 0.000 0.225 198 S C 2.066 176.746 174.600 0.132 0.000 1.024 198 S CA 0.191 58.494 58.200 0.173 0.000 0.951 198 S CB -0.144 63.227 63.200 0.285 0.000 0.796 198 S HN 0.133 nan 8.310 nan 0.000 0.498 199 L N 1.995 123.296 121.223 0.129 0.000 1.989 199 L HA 0.005 4.345 4.340 -0.000 0.000 0.211 199 L C 2.188 179.116 176.870 0.097 0.000 1.071 199 L CA 1.731 56.633 54.840 0.103 0.000 0.749 199 L CB -0.772 41.345 42.059 0.097 0.000 0.890 199 L HN 0.226 nan 8.230 nan 0.000 0.431 200 I N -0.035 120.609 120.570 0.122 0.000 2.264 200 I HA -0.274 3.896 4.170 -0.000 0.000 0.248 200 I C 2.348 178.506 176.117 0.068 0.000 1.111 200 I CA 1.454 62.822 61.300 0.114 0.000 1.382 200 I CB -1.491 36.639 38.000 0.217 0.000 1.060 200 I HN 0.456 nan 8.210 nan 0.000 0.418 201 D N 1.122 121.573 120.400 0.086 0.000 2.087 201 D HA -0.160 4.480 4.640 -0.000 0.000 0.192 201 D C 2.214 178.543 176.300 0.048 0.000 0.993 201 D CA 1.866 55.906 54.000 0.066 0.000 0.828 201 D CB -0.219 40.632 40.800 0.085 0.000 0.968 201 D HN 0.321 nan 8.370 nan 0.000 0.448 202 G N 1.033 109.866 108.800 0.054 0.000 2.446 202 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 202 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 202 G C 2.045 176.963 174.900 0.031 0.000 1.168 202 G CA 0.915 46.039 45.100 0.040 0.000 0.771 202 G HN 0.370 nan 8.290 nan 0.000 0.551 203 I N 0.245 120.836 120.570 0.036 0.000 2.127 203 I HA -0.180 3.990 4.170 -0.000 0.000 0.241 203 I C 2.878 179.001 176.117 0.010 0.000 1.075 203 I CA 1.197 62.514 61.300 0.028 0.000 1.334 203 I CB -0.246 37.774 38.000 0.033 0.000 1.040 203 I HN 0.034 nan 8.210 nan 0.000 0.405 204 K N 1.078 121.475 120.400 -0.004 0.000 2.001 204 K HA -0.176 4.144 4.320 -0.000 0.000 0.214 204 K C 2.156 178.751 176.600 -0.009 0.000 1.050 204 K CA 1.659 57.931 56.287 -0.024 0.000 0.934 204 K CB -0.544 31.928 32.500 -0.047 0.000 0.718 204 K HN 0.368 nan 8.250 nan 0.000 0.443 205 R N 0.169 120.672 120.500 0.005 0.000 2.127 205 R HA -0.090 4.249 4.340 -0.000 0.000 0.238 205 R C 2.272 178.577 176.300 0.008 0.000 1.134 205 R CA 1.281 57.388 56.100 0.011 0.000 0.975 205 R CB -0.283 30.031 30.300 0.024 0.000 0.865 205 R HN 0.205 nan 8.270 nan 0.000 0.447 206 A N 0.250 123.074 122.820 0.008 0.000 1.975 206 A HA -0.075 4.245 4.320 -0.000 0.000 0.215 206 A C 2.002 179.590 177.584 0.008 0.000 1.170 206 A CA 1.573 53.613 52.037 0.005 0.000 0.656 206 A CB -0.025 18.979 19.000 0.006 0.000 0.821 206 A HN 0.448 nan 8.150 nan 0.000 0.449 207 T N -6.490 108.069 114.554 0.008 0.000 2.969 207 T HA 0.159 4.509 4.350 -0.000 0.000 0.258 207 T C 0.229 174.928 174.700 -0.001 0.000 0.962 207 T CA 0.739 62.844 62.100 0.009 0.000 0.903 207 T CB 0.161 69.041 68.868 0.019 0.000 1.177 207 T HN 0.255 nan 8.240 nan 0.000 0.511 208 D N 0.905 121.298 120.400 -0.012 0.000 2.955 208 D HA -0.139 4.501 4.640 -0.000 0.000 0.226 208 D C 0.411 176.694 176.300 -0.029 0.000 1.178 208 D CA 0.682 54.667 54.000 -0.025 0.000 0.808 208 D CB -1.605 39.185 40.800 -0.018 0.000 1.099 208 D HN 0.532 nan 8.370 nan 0.000 0.421 212 A N 1.293 124.151 122.820 0.063 0.000 2.587 212 A HA 0.362 4.682 4.320 -0.000 0.000 0.233 212 A C 1.580 179.187 177.584 0.038 0.000 1.049 212 A CA 1.688 53.767 52.037 0.070 0.000 0.754 212 A CB -0.543 18.500 19.000 0.073 0.000 0.977 212 A HN 1.564 nan 8.150 nan 0.000 0.509 213 G N 1.070 109.891 108.800 0.035 0.000 2.189 213 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.267 213 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.267 213 G C 0.330 175.238 174.900 0.014 0.000 0.975 213 G CA 1.140 46.252 45.100 0.021 0.000 0.644 213 G HN 0.904 nan 8.290 nan 0.000 0.537 214 K N -0.642 119.766 120.400 0.013 0.000 2.211 214 K HA 0.677 4.997 4.320 -0.000 0.000 0.237 214 K C -0.292 176.298 176.600 -0.016 0.000 1.002 214 K CA -0.887 55.399 56.287 -0.002 0.000 0.885 214 K CB 2.429 34.926 32.500 -0.005 0.000 1.136 214 K HN -0.011 nan 8.250 nan 0.000 0.448 215 V N 1.784 121.671 119.914 -0.046 0.000 2.350 215 V HA 0.356 4.476 4.120 -0.000 0.000 0.276 215 V C -0.394 175.608 176.094 -0.154 0.000 1.028 215 V CA -0.601 61.653 62.300 -0.077 0.000 0.860 215 V CB 0.951 32.727 31.823 -0.079 0.000 0.990 215 V HN 0.843 nan 8.190 nan 0.000 0.453 216 A N 5.258 127.997 122.820 -0.136 0.000 2.324 216 A HA 0.865 5.185 4.320 -0.000 0.000 0.330 216 A C -0.711 176.728 177.584 -0.243 0.000 1.165 216 A CA -0.534 51.382 52.037 -0.202 0.000 0.813 216 A CB 1.540 20.488 19.000 -0.088 0.000 1.197 216 A HN 0.612 nan 8.150 nan 0.000 0.484 217 V N 2.480 122.168 119.914 -0.377 0.000 2.448 217 V HA 0.459 4.579 4.120 -0.000 0.000 0.295 217 V C -0.568 175.454 176.094 -0.119 0.000 1.025 217 V CA -0.448 61.694 62.300 -0.262 0.000 0.859 217 V CB 1.548 33.167 31.823 -0.339 0.000 0.988 217 V HN 0.623 nan 8.190 nan 0.000 0.431 218 V N 4.292 124.160 119.914 -0.075 0.000 2.376 218 V HA 0.621 4.741 4.120 -0.000 0.000 0.287 218 V C 0.438 176.523 176.094 -0.014 0.000 1.015 218 V CA -0.642 61.638 62.300 -0.034 0.000 0.834 218 V CB 1.698 33.487 31.823 -0.055 0.000 1.001 218 V HN 0.968 nan 8.190 nan 0.000 0.428 219 A N 4.204 127.033 122.820 0.015 0.000 2.347 219 A HA 0.761 5.081 4.320 -0.000 0.000 0.287 219 A C 0.764 178.361 177.584 0.022 0.000 1.199 219 A CA 0.575 52.620 52.037 0.014 0.000 0.851 219 A CB -0.253 18.758 19.000 0.018 0.000 1.118 219 A HN 2.025 nan 8.150 nan 0.000 0.525 220 G N 0.587 109.406 108.800 0.031 0.000 2.784 220 G HA2 0.024 3.984 3.960 -0.000 0.000 0.686 220 G HA3 0.024 3.984 3.960 -0.000 0.000 0.686 220 G C -0.790 174.174 174.900 0.106 0.000 1.156 220 G CA -0.148 44.984 45.100 0.052 0.000 0.757 220 G HN 1.646 nan 8.290 nan 0.000 0.642 221 Y N 2.400 122.666 120.300 -0.057 0.000 2.577 221 Y HA 0.539 5.089 4.550 -0.000 0.000 0.307 221 Y C 1.100 176.969 175.900 -0.052 0.000 0.940 221 Y CA 0.273 58.329 58.100 -0.074 0.000 1.132 221 Y CB 0.107 38.519 38.460 -0.079 0.000 1.184 221 Y HN 0.978 nan 8.280 nan 0.000 0.611 222 G N 0.009 108.732 108.800 -0.129 0.000 2.509 222 G HA2 0.053 4.013 3.960 -0.000 0.000 0.269 222 G HA3 0.053 4.013 3.960 -0.000 0.000 0.269 222 G C 0.549 175.302 174.900 -0.246 0.000 1.416 222 G CA -0.039 44.973 45.100 -0.148 0.000 1.052 222 G HN 0.259 nan 8.290 nan 0.000 0.542 223 D N -0.932 119.358 120.400 -0.183 0.000 2.116 223 D HA -0.162 4.478 4.640 -0.000 0.000 0.193 223 D C 2.693 178.877 176.300 -0.194 0.000 0.998 223 D CA 1.281 55.155 54.000 -0.210 0.000 0.836 223 D CB -0.357 40.348 40.800 -0.159 0.000 0.951 223 D HN 0.057 nan 8.370 nan 0.000 0.449 224 V N 1.143 120.985 119.914 -0.119 0.000 2.427 224 V HA -0.142 3.978 4.120 -0.000 0.000 0.248 224 V C 2.579 178.617 176.094 -0.093 0.000 1.051 224 V CA 1.953 64.210 62.300 -0.071 0.000 1.048 224 V CB -0.944 30.870 31.823 -0.015 0.000 0.666 224 V HN 0.235 nan 8.190 nan 0.000 0.456 225 G N -0.062 108.661 108.800 -0.129 0.000 2.433 225 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.216 225 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.216 225 G C 1.626 176.397 174.900 -0.215 0.000 1.186 225 G CA 0.888 45.917 45.100 -0.118 0.000 0.779 225 G HN 0.460 nan 8.290 nan 0.000 0.543 226 K N 0.227 120.322 120.400 -0.508 0.000 2.089 226 K HA -0.113 4.207 4.320 -0.000 0.000 0.210 226 K C 2.707 179.194 176.600 -0.188 0.000 1.048 226 K CA 1.168 57.116 56.287 -0.566 0.000 0.926 226 K CB -0.470 31.628 32.500 -0.671 0.000 0.714 226 K HN 0.296 nan 8.250 nan 0.000 0.448 227 G N 1.025 109.734 108.800 -0.152 0.000 2.414 227 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.215 227 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.215 227 G C 1.677 176.574 174.900 -0.007 0.000 1.188 227 G CA 1.040 46.106 45.100 -0.057 0.000 0.783 227 G HN 0.331 nan 8.290 nan 0.000 0.537 228 C N 1.063 120.356 119.300 -0.013 0.000 2.413 228 C HA 0.111 4.571 4.460 -0.000 0.000 0.276 228 C C 3.551 178.552 174.990 0.019 0.000 1.236 228 C CA 0.928 59.956 59.018 0.018 0.000 1.735 228 C CB -1.105 26.643 27.740 0.013 0.000 2.031 228 C HN 0.574 nan 8.230 nan 0.000 0.474 229 A N -0.058 122.748 122.820 -0.023 0.000 1.865 229 A HA -0.314 4.006 4.320 -0.000 0.000 0.217 229 A C 2.173 179.820 177.584 0.106 0.000 1.191 229 A CA 2.197 54.195 52.037 -0.065 0.000 0.623 229 A CB -0.962 17.839 19.000 -0.332 0.000 0.826 229 A HN 0.732 nan 8.150 nan 0.000 0.444 230 Q N -0.729 119.162 119.800 0.152 0.000 2.096 230 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 230 Q C 2.225 178.272 176.000 0.079 0.000 0.982 230 Q CA 1.733 57.645 55.803 0.181 0.000 0.850 230 Q CB -0.368 28.452 28.738 0.137 0.000 0.901 230 Q HN 0.626 nan 8.270 nan 0.000 0.422 231 A N 0.773 123.626 122.820 0.055 0.000 1.883 231 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 231 A C 2.057 179.683 177.584 0.070 0.000 1.186 231 A CA 1.447 53.501 52.037 0.029 0.000 0.624 231 A CB -0.836 18.214 19.000 0.084 0.000 0.822 231 A HN 0.447 nan 8.150 nan 0.000 0.444 232 L N -0.391 120.906 121.223 0.123 0.000 1.970 232 L HA -0.256 4.084 4.340 -0.000 0.000 0.212 232 L C 2.911 179.868 176.870 0.145 0.000 1.071 232 L CA 2.117 57.053 54.840 0.161 0.000 0.751 232 L CB -0.591 41.532 42.059 0.107 0.000 0.889 232 L HN 0.597 nan 8.230 nan 0.000 0.432 233 R N 0.330 120.910 120.500 0.132 0.000 2.152 233 R HA -0.073 4.267 4.340 -0.000 0.000 0.232 233 R C 2.155 178.471 176.300 0.027 0.000 1.117 233 R CA 1.233 57.395 56.100 0.103 0.000 0.981 233 R CB -1.214 29.163 30.300 0.129 0.000 0.870 233 R HN 0.286 nan 8.270 nan 0.000 0.451 234 G N 0.773 109.544 108.800 -0.048 0.000 2.475 234 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.220 234 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.220 234 G C 0.752 175.490 174.900 -0.270 0.000 1.125 234 G CA 0.634 45.609 45.100 -0.209 0.000 0.755 234 G HN 0.352 nan 8.290 nan 0.000 0.565 235 F N 0.332 120.299 119.950 0.029 0.000 2.765 235 F HA 0.380 4.907 4.527 -0.000 0.000 0.302 235 F C 1.891 177.701 175.800 0.016 0.000 1.111 235 F CA 0.018 58.031 58.000 0.021 0.000 1.359 235 F CB 0.514 39.526 39.000 0.021 0.000 1.097 235 F HN 0.270 nan 8.300 nan 0.000 0.577 236 G N 0.082 108.972 108.800 0.150 0.000 2.135 236 G HA2 0.044 4.003 3.960 -0.000 0.000 0.183 236 G HA3 0.044 4.003 3.960 -0.000 0.000 0.183 236 G C 0.076 175.025 174.900 0.081 0.000 1.004 236 G CA -0.265 44.894 45.100 0.097 0.000 0.677 236 G HN 0.574 nan 8.290 nan 0.000 0.512 237 A N -0.223 122.653 122.820 0.093 0.000 2.295 237 A HA 0.862 5.182 4.320 -0.000 0.000 0.318 237 A C 0.477 178.095 177.584 0.056 0.000 1.134 237 A CA -0.274 51.802 52.037 0.065 0.000 0.827 237 A CB 0.739 19.780 19.000 0.069 0.000 1.136 237 A HN 0.697 nan 8.150 nan 0.000 0.493 238 R N 2.087 122.606 120.500 0.032 0.000 2.235 238 R HA 0.434 4.774 4.340 -0.000 0.000 0.338 238 R C -1.272 175.054 176.300 0.042 0.000 1.087 238 R CA -0.230 55.890 56.100 0.034 0.000 0.948 238 R CB 0.044 30.350 30.300 0.010 0.000 1.099 238 R HN 0.471 nan 8.270 nan 0.000 0.483 239 V N 7.086 127.069 119.914 0.115 0.000 2.470 239 V HA 0.172 4.292 4.120 -0.000 0.000 0.276 239 V C 0.591 176.742 176.094 0.095 0.000 1.040 239 V CA -0.035 62.331 62.300 0.110 0.000 1.008 239 V CB 0.872 32.810 31.823 0.191 0.000 0.990 239 V HN 0.679 nan 8.190 nan 0.000 0.477 240 I N 6.163 126.722 120.570 -0.017 0.000 2.412 240 I HA 0.511 4.681 4.170 -0.000 0.000 0.296 240 I C -0.278 175.791 176.117 -0.079 0.000 0.987 240 I CA -0.368 60.913 61.300 -0.033 0.000 1.180 240 I CB 1.772 39.739 38.000 -0.054 0.000 1.340 240 I HN 0.432 nan 8.210 nan 0.000 0.455 241 I N 4.383 124.901 120.570 -0.086 0.000 2.569 241 I HA 0.377 4.547 4.170 -0.000 0.000 0.296 241 I C -0.108 175.964 176.117 -0.075 0.000 1.028 241 I CA -0.454 60.777 61.300 -0.114 0.000 1.082 241 I CB 2.500 40.362 38.000 -0.230 0.000 1.264 241 I HN 0.562 nan 8.210 nan 0.000 0.429 242 T N 1.555 116.079 114.554 -0.049 0.000 2.856 242 T HA 0.692 5.041 4.350 -0.000 0.000 0.283 242 T C -0.605 174.087 174.700 -0.013 0.000 1.008 242 T CA -0.665 61.416 62.100 -0.033 0.000 0.997 242 T CB 2.569 71.419 68.868 -0.029 0.000 0.992 242 T HN 0.451 nan 8.240 nan 0.000 0.454 243 E N 0.845 121.040 120.200 -0.009 0.000 2.407 243 E HA 0.335 4.684 4.350 -0.000 0.000 0.279 243 E C 0.264 176.868 176.600 0.007 0.000 1.012 243 E CA -0.622 55.783 56.400 0.010 0.000 0.800 243 E CB 2.134 31.844 29.700 0.018 0.000 1.276 243 E HN 0.848 nan 8.360 nan 0.000 0.452 244 I N -2.638 117.941 120.570 0.015 0.000 4.181 244 I HA 0.389 4.559 4.170 -0.000 0.000 0.331 244 I C 0.411 176.537 176.117 0.015 0.000 1.312 244 I CA -0.075 61.232 61.300 0.013 0.000 1.146 244 I CB 0.774 38.783 38.000 0.015 0.000 1.074 244 I HN 0.075 nan 8.210 nan 0.000 0.402 245 D N 2.621 123.034 120.400 0.021 0.000 2.280 245 D HA 0.295 4.935 4.640 -0.000 0.000 0.236 245 D C -1.825 174.487 176.300 0.020 0.000 1.082 245 D CA -2.215 51.799 54.000 0.022 0.000 0.834 245 D CB 2.282 43.100 40.800 0.030 0.000 1.100 245 D HN -0.108 nan 8.370 nan 0.000 0.486 246 P HA -0.141 nan 4.420 nan 0.000 0.214 246 P C 1.664 178.972 177.300 0.013 0.000 1.163 246 P CA 1.154 64.259 63.100 0.008 0.000 0.889 246 P CB 0.318 32.021 31.700 0.004 0.000 0.790 247 I N -0.771 119.811 120.570 0.019 0.000 2.099 247 I HA -0.295 3.874 4.170 -0.000 0.000 0.239 247 I C 2.179 178.328 176.117 0.053 0.000 1.066 247 I CA 1.634 62.950 61.300 0.027 0.000 1.324 247 I CB -0.943 37.070 38.000 0.021 0.000 1.037 247 I HN -0.011 nan 8.210 nan 0.000 0.401 248 N N 1.116 119.861 118.700 0.074 0.000 2.094 248 N HA -0.206 4.534 4.740 -0.000 0.000 0.191 248 N C 1.909 177.485 175.510 0.110 0.000 1.023 248 N CA 1.824 54.968 53.050 0.155 0.000 0.857 248 N CB -0.304 38.273 38.487 0.150 0.000 1.013 248 N HN 0.423 nan 8.380 nan 0.000 0.426 249 A N 1.469 124.309 122.820 0.033 0.000 1.877 249 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 249 A C 2.280 179.834 177.584 -0.050 0.000 1.186 249 A CA 1.026 53.044 52.037 -0.031 0.000 0.620 249 A CB -0.802 18.188 19.000 -0.018 0.000 0.822 249 A HN 0.215 nan 8.150 nan 0.000 0.443 250 L N 0.111 121.325 121.223 -0.014 0.000 2.046 250 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 250 L C 2.575 179.437 176.870 -0.013 0.000 1.077 250 L CA 2.327 57.158 54.840 -0.014 0.000 0.747 250 L CB -0.804 41.255 42.059 -0.000 0.000 0.896 250 L HN 0.540 nan 8.230 nan 0.000 0.432 251 Q N -0.640 119.174 119.800 0.023 0.000 2.030 251 Q HA -0.244 4.096 4.340 -0.000 0.000 0.204 251 Q C 2.264 178.250 176.000 -0.024 0.000 0.986 251 Q CA 1.814 57.661 55.803 0.073 0.000 0.843 251 Q CB -0.577 28.300 28.738 0.232 0.000 0.904 251 Q HN 0.669 nan 8.270 nan 0.000 0.420 252 A N 1.796 124.431 122.820 -0.309 0.000 1.859 252 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 252 A C 1.548 179.068 177.584 -0.108 0.000 1.209 252 A CA 1.428 53.148 52.037 -0.528 0.000 0.639 252 A CB -1.314 17.247 19.000 -0.731 0.000 0.835 252 A HN 0.466 nan 8.150 nan 0.000 0.450 256 G N 1.105 109.763 108.800 -0.237 0.000 2.176 256 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.232 256 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.232 256 G C -0.173 174.544 174.900 -0.305 0.000 0.986 256 G CA 0.175 45.108 45.100 -0.277 0.000 0.643 256 G HN 0.119 nan 8.290 nan 0.000 0.522 257 Y N 0.984 121.221 120.300 -0.104 0.000 2.310 257 Y HA 0.548 5.098 4.550 -0.000 0.000 0.326 257 Y C 0.813 176.645 175.900 -0.113 0.000 1.151 257 Y CA -0.752 57.281 58.100 -0.112 0.000 1.195 257 Y CB 0.895 39.259 38.460 -0.161 0.000 1.210 257 Y HN 0.229 nan 8.280 nan 0.000 0.483 258 E N 2.345 122.591 120.200 0.076 0.000 2.290 258 E HA 0.311 4.661 4.350 -0.000 0.000 0.277 258 E C -1.421 175.177 176.600 -0.003 0.000 1.035 258 E CA -0.301 56.108 56.400 0.015 0.000 0.873 258 E CB 0.642 30.344 29.700 0.004 0.000 1.029 258 E HN 0.460 nan 8.360 nan 0.000 0.419 259 V N 5.303 125.201 119.914 -0.027 0.000 2.370 259 V HA 0.361 4.481 4.120 -0.000 0.000 0.283 259 V C 0.095 176.168 176.094 -0.035 0.000 1.023 259 V CA -0.334 61.938 62.300 -0.047 0.000 0.857 259 V CB 1.412 33.197 31.823 -0.064 0.000 0.985 259 V HN 0.862 nan 8.190 nan 0.000 0.443 260 T N 1.661 116.193 114.554 -0.036 0.000 2.590 260 T HA 0.549 4.899 4.350 -0.000 0.000 0.282 260 T C 0.090 174.770 174.700 -0.034 0.000 0.989 260 T CA -0.371 61.711 62.100 -0.030 0.000 1.091 260 T CB 1.748 70.600 68.868 -0.027 0.000 1.460 260 T HN 0.705 nan 8.240 nan 0.000 0.499 264 E N 1.661 121.834 120.200 -0.045 0.000 2.021 264 E HA 0.096 4.446 4.350 -0.000 0.000 0.189 264 E C 2.068 178.663 176.600 -0.008 0.000 0.980 264 E CA 1.138 57.527 56.400 -0.019 0.000 0.803 264 E CB -0.176 29.514 29.700 -0.017 0.000 0.766 264 E HN 0.216 nan 8.360 nan 0.000 0.449 265 A N 1.644 124.455 122.820 -0.015 0.000 2.070 265 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 265 A C 2.572 180.238 177.584 0.136 0.000 1.159 265 A CA 1.573 53.625 52.037 0.024 0.000 0.656 265 A CB -1.149 17.853 19.000 0.003 0.000 0.800 265 A HN 0.518 nan 8.150 nan 0.000 0.453 266 C N -0.987 118.362 119.300 0.083 0.000 2.419 266 C HA -0.083 4.377 4.460 -0.000 0.000 0.283 266 C C 2.137 177.232 174.990 0.175 0.000 1.373 266 C CA 0.983 60.073 59.018 0.121 0.000 1.781 266 C CB -1.679 25.951 27.740 -0.183 0.000 1.886 266 C HN 0.676 nan 8.230 nan 0.000 0.520 267 Q N 0.571 120.435 119.800 0.107 0.000 2.403 267 Q HA 0.115 4.455 4.340 -0.000 0.000 0.203 267 Q C 1.530 177.589 176.000 0.099 0.000 0.932 267 Q CA 0.757 56.615 55.803 0.092 0.000 0.945 267 Q CB 0.039 28.808 28.738 0.051 0.000 1.045 267 Q HN 0.786 nan 8.270 nan 0.000 0.511 268 E N 0.451 120.716 120.200 0.107 0.000 2.367 268 E HA 0.097 4.447 4.350 -0.000 0.000 0.204 268 E C 0.683 177.284 176.600 0.002 0.000 0.840 268 E CA -0.034 56.394 56.400 0.046 0.000 1.051 268 E CB 0.480 30.183 29.700 0.005 0.000 1.051 268 E HN 0.231 nan 8.360 nan 0.000 0.509 269 G N 1.243 110.004 108.800 -0.066 0.000 2.414 269 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.236 269 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.236 269 G C 0.323 175.099 174.900 -0.206 0.000 1.293 269 G CA -0.181 44.629 45.100 -0.483 0.000 0.869 269 G HN 0.087 nan 8.290 nan 0.000 0.556 270 N N 0.188 118.755 118.700 -0.221 0.000 2.294 270 N HA 0.143 4.883 4.740 -0.000 0.000 0.186 270 N C 0.263 175.759 175.510 -0.022 0.000 1.107 270 N CA 0.368 53.404 53.050 -0.023 0.000 0.884 270 N CB 0.965 39.442 38.487 -0.018 0.000 1.030 270 N HN 0.436 nan 8.380 nan 0.000 0.482 271 I N 0.402 120.826 120.570 -0.242 0.000 2.656 271 I HA 0.351 4.521 4.170 -0.000 0.000 0.292 271 I C -1.554 174.330 176.117 -0.388 0.000 1.144 271 I CA -0.668 60.558 61.300 -0.122 0.000 1.038 271 I CB 2.016 39.978 38.000 -0.063 0.000 1.244 271 I HN -0.293 nan 8.210 nan 0.000 0.420 272 F N 4.913 124.882 119.950 0.030 0.000 2.529 272 F HA 0.641 5.168 4.527 -0.000 0.000 0.320 272 F C -0.372 175.440 175.800 0.020 0.000 1.118 272 F CA -0.926 57.081 58.000 0.012 0.000 0.915 272 F CB 2.130 41.130 39.000 -0.000 0.000 1.161 272 F HN -0.073 nan 8.300 nan 0.000 0.445 273 V N 1.685 121.685 119.914 0.143 0.000 2.482 273 V HA 0.439 4.558 4.120 -0.000 0.000 0.295 273 V C -0.478 175.664 176.094 0.079 0.000 1.026 273 V CA -0.958 61.401 62.300 0.098 0.000 0.856 273 V CB 1.995 33.853 31.823 0.057 0.000 1.001 273 V HN 0.810 nan 8.190 nan 0.000 0.424 274 T N -0.059 114.541 114.554 0.077 0.000 2.744 274 T HA 0.395 4.745 4.350 -0.000 0.000 0.291 274 T C 0.715 175.443 174.700 0.046 0.000 0.957 274 T CA 0.169 62.302 62.100 0.055 0.000 1.002 274 T CB 1.195 70.093 68.868 0.051 0.000 0.919 274 T HN 0.843 nan 8.240 nan 0.000 0.468 275 T N -0.320 114.254 114.554 0.033 0.000 3.084 275 T HA 0.234 4.584 4.350 -0.000 0.000 0.270 275 T C 0.777 175.489 174.700 0.020 0.000 1.008 275 T CA -0.351 61.764 62.100 0.025 0.000 0.900 275 T CB -0.140 68.734 68.868 0.009 0.000 1.084 275 T HN 0.570 nan 8.240 nan 0.000 0.538 276 T N 1.340 115.908 114.554 0.023 0.000 2.701 276 T HA 0.463 4.813 4.350 -0.000 0.000 0.303 276 T C 1.362 176.072 174.700 0.017 0.000 1.030 276 T CA 0.358 62.469 62.100 0.019 0.000 1.010 276 T CB 0.537 69.416 68.868 0.018 0.000 1.007 276 T HN 0.428 nan 8.240 nan 0.000 0.532 277 G N -0.804 107.999 108.800 0.005 0.000 3.519 277 G HA2 0.375 4.335 3.960 -0.000 0.000 0.269 277 G HA3 0.375 4.335 3.960 -0.000 0.000 0.269 277 G C 0.327 175.218 174.900 -0.015 0.000 1.028 277 G CA -0.101 44.992 45.100 -0.011 0.000 0.809 277 G HN 0.960 nan 8.290 nan 0.000 0.521 278 C N -0.310 118.992 119.300 0.003 0.000 3.108 278 C HA 0.841 5.301 4.460 -0.000 0.000 0.321 278 C C 0.674 175.677 174.990 0.022 0.000 1.357 278 C CA -1.848 57.174 59.018 0.008 0.000 1.562 278 C CB 0.955 28.693 27.740 -0.004 0.000 2.003 278 C HN 0.452 nan 8.230 nan 0.000 0.460 279 I N -0.078 120.505 120.570 0.021 0.000 2.779 279 I HA 0.384 4.554 4.170 -0.000 0.000 0.285 279 I C -0.464 175.656 176.117 0.005 0.000 1.134 279 I CA 0.511 61.821 61.300 0.018 0.000 1.398 279 I CB 0.156 38.165 38.000 0.016 0.000 1.404 279 I HN 0.812 nan 8.210 nan 0.000 0.587 280 D N 3.628 124.025 120.400 -0.005 0.000 2.760 280 D HA -0.151 4.489 4.640 -0.000 0.000 0.244 280 D C 0.386 176.674 176.300 -0.021 0.000 1.123 280 D CA 0.463 54.447 54.000 -0.028 0.000 0.719 280 D CB -0.690 40.092 40.800 -0.029 0.000 1.045 280 D HN 0.507 nan 8.370 nan 0.000 0.426 281 I N -0.711 119.846 120.570 -0.021 0.000 2.810 281 I HA 0.119 4.289 4.170 -0.000 0.000 0.262 281 I C 1.349 177.469 176.117 0.004 0.000 1.131 281 I CA 0.743 62.040 61.300 -0.006 0.000 1.453 281 I CB 0.103 38.098 38.000 -0.007 0.000 1.161 281 I HN 0.140 nan 8.210 nan 0.000 0.444 282 I N 3.374 123.893 120.570 -0.085 0.000 2.420 282 I HA 0.266 4.436 4.170 -0.000 0.000 0.282 282 I C -0.619 175.206 176.117 -0.486 0.000 1.019 282 I CA -0.282 60.897 61.300 -0.201 0.000 1.130 282 I CB 1.727 39.467 38.000 -0.434 0.000 1.262 282 I HN -0.122 nan 8.210 nan 0.000 0.454 283 L N 3.742 124.600 121.223 -0.608 0.000 2.421 283 L HA 0.573 4.913 4.340 -0.000 0.000 0.267 283 L C 1.738 178.014 176.870 -0.990 0.000 1.036 283 L CA -0.280 54.117 54.840 -0.738 0.000 0.829 283 L CB 0.370 42.035 42.059 -0.656 0.000 1.437 283 L HN 0.592 nan 8.230 nan 0.000 0.488 284 G N -0.214 107.932 108.800 -1.089 0.000 2.440 284 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 284 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 284 G C 1.655 175.978 174.900 -0.961 0.000 1.154 284 G CA 0.705 44.712 45.100 -1.822 0.000 0.767 284 G HN 0.604 nan 8.290 nan 0.000 0.552 285 R N -0.443 119.650 120.500 -0.677 0.000 2.119 285 R HA -0.134 4.206 4.340 -0.000 0.000 0.246 285 R C 2.322 178.445 176.300 -0.295 0.000 1.146 285 R CA 1.912 57.761 56.100 -0.418 0.000 0.962 285 R CB -0.544 29.491 30.300 -0.443 0.000 0.863 285 R HN 0.642 nan 8.270 nan 0.000 0.442 286 H N -1.400 117.419 119.070 -0.418 0.000 2.307 286 H HA -0.048 4.508 4.556 -0.000 0.000 0.303 286 H C 1.865 176.958 175.328 -0.391 0.000 1.073 286 H CA 0.962 56.756 56.048 -0.423 0.000 1.338 286 H CB -0.098 29.323 29.762 -0.568 0.000 1.389 286 H HN 0.054 nan 8.280 nan 0.000 0.503 287 F N 1.871 121.613 119.950 -0.346 0.000 2.087 287 F HA -0.224 4.302 4.527 -0.000 0.000 0.299 287 F C 2.279 177.969 175.800 -0.184 0.000 1.100 287 F CA 1.469 59.273 58.000 -0.326 0.000 1.226 287 F CB -0.636 38.092 39.000 -0.454 0.000 0.983 287 F HN 0.262 nan 8.300 nan 0.000 0.479 288 E N -0.493 119.705 120.200 -0.003 0.000 2.265 288 E HA -0.156 4.194 4.350 -0.000 0.000 0.196 288 E C 0.871 177.507 176.600 0.060 0.000 0.996 288 E CA 0.598 57.041 56.400 0.072 0.000 0.832 288 E CB -0.141 29.599 29.700 0.067 0.000 0.756 288 E HN 0.553 nan 8.360 nan 0.000 0.491 292 D N 1.391 121.845 120.400 0.091 0.000 2.506 292 D HA -0.042 4.598 4.640 -0.000 0.000 0.234 292 D C -0.097 176.258 176.300 0.092 0.000 1.143 292 D CA 1.451 55.502 54.000 0.084 0.000 0.871 292 D CB 0.309 41.148 40.800 0.064 0.000 1.190 292 D HN 0.544 nan 8.370 nan 0.000 0.459 293 D N 0.766 121.221 120.400 0.093 0.000 2.882 293 D HA -0.220 4.420 4.640 -0.000 0.000 0.229 293 D C -0.480 175.893 176.300 0.122 0.000 1.167 293 D CA 0.999 55.056 54.000 0.096 0.000 0.759 293 D CB -1.217 39.626 40.800 0.072 0.000 1.088 293 D HN 0.539 nan 8.370 nan 0.000 0.425 294 A N 0.261 123.180 122.820 0.165 0.000 2.498 294 A HA 0.364 4.684 4.320 -0.000 0.000 0.239 294 A C 0.770 178.497 177.584 0.237 0.000 1.068 294 A CA 0.187 52.372 52.037 0.247 0.000 0.766 294 A CB 0.420 19.652 19.000 0.387 0.000 1.003 294 A HN 0.326 nan 8.150 nan 0.000 0.497 295 I N 3.013 123.727 120.570 0.240 0.000 2.312 295 I HA 0.267 4.437 4.170 -0.000 0.000 0.290 295 I C -0.585 175.703 176.117 0.284 0.000 1.008 295 I CA -0.425 60.996 61.300 0.202 0.000 1.226 295 I CB 1.428 39.505 38.000 0.129 0.000 1.371 295 I HN 0.278 nan 8.210 nan 0.000 0.468 296 V N 6.373 126.434 119.914 0.245 0.000 2.459 296 V HA 0.524 4.644 4.120 -0.000 0.000 0.295 296 V C -0.080 176.122 176.094 0.180 0.000 1.029 296 V CA -0.420 62.033 62.300 0.254 0.000 0.874 296 V CB 1.457 33.431 31.823 0.252 0.000 0.985 296 V HN 1.002 nan 8.190 nan 0.000 0.438 297 C N 2.803 122.203 119.300 0.167 0.000 3.288 297 C HA 0.855 5.315 4.460 -0.000 0.000 0.318 297 C C -0.870 174.186 174.990 0.111 0.000 1.356 297 C CA -0.999 58.092 59.018 0.122 0.000 1.359 297 C CB 1.236 29.036 27.740 0.099 0.000 1.688 297 C HN 0.858 nan 8.230 nan 0.000 0.467 298 N N -0.301 118.456 118.700 0.094 0.000 2.328 298 N HA 0.724 5.464 4.740 -0.000 0.000 0.299 298 N C -0.653 174.901 175.510 0.073 0.000 1.179 298 N CA -0.823 52.277 53.050 0.083 0.000 0.793 298 N CB 1.884 40.421 38.487 0.084 0.000 1.366 298 N HN 0.976 nan 8.380 nan 0.000 0.493 299 I N 0.127 120.736 120.570 0.065 0.000 4.541 299 I HA 0.442 4.612 4.170 -0.000 0.000 0.337 299 I C 0.494 176.647 176.117 0.061 0.000 1.338 299 I CA -0.327 61.009 61.300 0.059 0.000 1.244 299 I CB 0.011 38.046 38.000 0.058 0.000 1.417 299 I HN 0.638 nan 8.210 nan 0.000 0.501 300 G N -0.405 108.432 108.800 0.062 0.000 2.606 300 G HA2 -0.033 3.926 3.960 -0.000 0.000 0.252 300 G HA3 -0.033 3.926 3.960 -0.000 0.000 0.252 300 G C 0.451 175.399 174.900 0.079 0.000 1.206 300 G CA 0.128 45.266 45.100 0.063 0.000 0.861 300 G HN 0.402 nan 8.290 nan 0.000 0.561 301 H N 0.500 119.541 119.070 -0.050 0.000 2.267 301 H HA -0.009 4.547 4.556 -0.000 0.000 0.297 301 H C 0.379 175.709 175.328 0.003 0.000 1.080 301 H CA 1.064 57.050 56.048 -0.102 0.000 1.278 301 H CB -0.184 29.375 29.762 -0.339 0.000 1.365 301 H HN 0.237 nan 8.280 nan 0.000 0.489 302 F N 1.179 121.060 119.950 -0.116 0.000 2.385 302 F HA 0.155 4.682 4.527 -0.000 0.000 0.336 302 F C 0.259 176.014 175.800 -0.076 0.000 1.100 302 F CA -1.392 56.507 58.000 -0.168 0.000 1.116 302 F CB 0.705 39.664 39.000 -0.068 0.000 1.166 302 F HN 0.297 nan 8.300 nan 0.000 0.511 303 D N -0.003 120.477 120.400 0.134 0.000 2.608 303 D HA 0.292 4.932 4.640 -0.000 0.000 0.224 303 D C 0.427 176.770 176.300 0.071 0.000 1.123 303 D CA -0.109 53.942 54.000 0.086 0.000 1.030 303 D CB 0.087 40.927 40.800 0.066 0.000 1.093 303 D HN 0.307 nan 8.370 nan 0.000 0.497 304 V N -2.169 117.797 119.914 0.087 0.000 3.382 304 V HA 0.226 4.346 4.120 -0.000 0.000 0.296 304 V C 1.089 177.214 176.094 0.053 0.000 1.529 304 V CA -0.165 62.172 62.300 0.062 0.000 1.048 304 V CB -0.177 31.685 31.823 0.065 0.000 0.878 304 V HN 0.215 nan 8.190 nan 0.000 0.442 305 E N 1.407 121.642 120.200 0.058 0.000 2.318 305 E HA 0.344 4.694 4.350 -0.000 0.000 0.193 305 E C 0.210 176.821 176.600 0.018 0.000 0.998 305 E CA 0.587 57.010 56.400 0.037 0.000 0.859 305 E CB 0.491 30.216 29.700 0.042 0.000 0.812 305 E HN 0.626 nan 8.360 nan 0.000 0.492 306 I N 1.807 122.403 120.570 0.042 0.000 2.389 306 I HA 0.094 4.264 4.170 -0.000 0.000 0.288 306 I C -0.415 175.761 176.117 0.099 0.000 0.999 306 I CA -0.814 60.514 61.300 0.047 0.000 1.129 306 I CB 1.531 39.600 38.000 0.115 0.000 1.288 306 I HN -0.197 nan 8.210 nan 0.000 0.444 307 D N 6.296 126.749 120.400 0.088 0.000 2.597 307 D HA 0.062 4.702 4.640 -0.000 0.000 0.228 307 D C 1.068 177.555 176.300 0.312 0.000 1.120 307 D CA 0.121 54.222 54.000 0.169 0.000 1.083 307 D CB 0.576 41.448 40.800 0.121 0.000 1.116 307 D HN 0.294 nan 8.370 nan 0.000 0.487 308 V N 3.379 123.420 119.914 0.212 0.000 2.287 308 V HA -0.297 3.822 4.120 -0.000 0.000 0.248 308 V C 2.425 178.597 176.094 0.129 0.000 1.053 308 V CA 1.659 64.046 62.300 0.144 0.000 1.027 308 V CB -0.395 31.495 31.823 0.113 0.000 0.646 308 V HN 0.517 nan 8.190 nan 0.000 0.447 309 K N -1.252 119.232 120.400 0.141 0.000 2.127 309 K HA -0.307 4.013 4.320 -0.000 0.000 0.208 309 K C 1.917 178.595 176.600 0.130 0.000 1.047 309 K CA 2.315 58.671 56.287 0.116 0.000 0.927 309 K CB -0.408 32.151 32.500 0.099 0.000 0.716 309 K HN 0.668 nan 8.250 nan 0.000 0.450 310 W N 1.678 122.996 121.300 0.030 0.000 2.374 310 W HA -0.157 4.503 4.660 -0.000 0.000 0.288 310 W C 1.437 177.926 176.519 -0.051 0.000 1.218 310 W CA 1.160 58.521 57.345 0.026 0.000 1.245 310 W CB -0.015 29.507 29.460 0.103 0.000 1.126 310 W HN -0.038 nan 8.180 nan 0.000 0.545 311 L N 0.402 121.696 121.223 0.118 0.000 2.044 311 L HA -0.220 4.120 4.340 -0.000 0.000 0.205 311 L C 2.323 179.148 176.870 -0.076 0.000 1.075 311 L CA 1.220 55.925 54.840 -0.224 0.000 0.747 311 L CB -1.062 40.489 42.059 -0.847 0.000 0.903 311 L HN -0.010 nan 8.230 nan 0.000 0.435 312 N N 0.345 119.077 118.700 0.054 0.000 2.166 312 N HA -0.186 4.554 4.740 -0.000 0.000 0.186 312 N C 1.487 176.977 175.510 -0.033 0.000 1.019 312 N CA 1.277 54.398 53.050 0.117 0.000 0.856 312 N CB -0.116 38.431 38.487 0.100 0.000 0.993 312 N HN 0.478 nan 8.380 nan 0.000 0.426 313 E N -0.047 120.071 120.200 -0.136 0.000 2.478 313 E HA 0.106 4.456 4.350 -0.000 0.000 0.194 313 E C 0.339 176.713 176.600 -0.377 0.000 1.045 313 E CA 0.170 56.440 56.400 -0.216 0.000 0.868 313 E CB 0.214 29.800 29.700 -0.191 0.000 0.885 313 E HN 0.338 nan 8.360 nan 0.000 0.505 314 N N -0.204 118.167 118.700 -0.548 0.000 2.082 314 N HA 0.116 4.856 4.740 -0.000 0.000 0.228 314 N C -0.479 174.786 175.510 -0.408 0.000 1.341 314 N CA 0.031 52.680 53.050 -0.669 0.000 0.873 314 N CB 1.386 38.966 38.487 -1.512 0.000 1.137 314 N HN -0.069 nan 8.380 nan 0.000 0.505 315 A N 0.671 123.358 122.820 -0.221 0.000 2.331 315 A HA 0.414 4.734 4.320 -0.000 0.000 0.283 315 A C 1.393 178.953 177.584 -0.040 0.000 1.142 315 A CA -0.328 51.683 52.037 -0.043 0.000 0.812 315 A CB 0.864 19.983 19.000 0.198 0.000 1.074 315 A HN -0.055 nan 8.150 nan 0.000 0.497 316 V N 1.665 121.566 119.914 -0.022 0.000 2.970 316 V HA -0.018 4.102 4.120 -0.000 0.000 0.260 316 V C 0.791 176.866 176.094 -0.032 0.000 1.100 316 V CA 1.697 63.980 62.300 -0.027 0.000 1.122 316 V CB -1.197 30.618 31.823 -0.013 0.000 0.721 316 V HN 0.887 nan 8.190 nan 0.000 0.483 317 E N -0.941 119.240 120.200 -0.032 0.000 2.430 317 E HA 0.494 4.844 4.350 -0.000 0.000 0.279 317 E C -0.733 175.771 176.600 -0.160 0.000 1.003 317 E CA -0.782 55.574 56.400 -0.074 0.000 0.801 317 E CB 2.477 32.141 29.700 -0.060 0.000 1.313 317 E HN 0.022 nan 8.360 nan 0.000 0.459 318 K N 1.761 122.016 120.400 -0.241 0.000 2.896 318 K HA 0.204 4.523 4.320 -0.000 0.000 0.228 318 K C -1.251 175.161 176.600 -0.313 0.000 1.151 318 K CA -0.270 55.730 56.287 -0.480 0.000 1.035 318 K CB 0.880 33.059 32.500 -0.535 0.000 1.263 318 K HN 0.381 nan 8.250 nan 0.000 0.574 319 V N 0.750 120.523 119.914 -0.236 0.000 2.498 319 V HA 0.382 4.502 4.120 -0.000 0.000 0.279 319 V C 0.066 176.076 176.094 -0.139 0.000 1.048 319 V CA -0.779 61.435 62.300 -0.143 0.000 0.967 319 V CB 1.252 33.023 31.823 -0.087 0.000 0.988 319 V HN 0.632 nan 8.190 nan 0.000 0.473 320 N N 3.578 122.216 118.700 -0.103 0.000 2.462 320 N HA 0.237 4.976 4.740 -0.000 0.000 0.242 320 N C 0.504 175.987 175.510 -0.045 0.000 1.010 320 N CA -0.414 52.591 53.050 -0.075 0.000 0.939 320 N CB 1.456 39.907 38.487 -0.060 0.000 1.127 320 N HN 0.682 nan 8.380 nan 0.000 0.509 321 I N 3.587 124.136 120.570 -0.034 0.000 2.252 321 I HA -0.146 4.024 4.170 -0.000 0.000 0.245 321 I C 0.818 176.926 176.117 -0.014 0.000 1.102 321 I CA 1.472 62.761 61.300 -0.020 0.000 1.385 321 I CB -0.272 37.722 38.000 -0.009 0.000 1.064 321 I HN 0.690 nan 8.210 nan 0.000 0.414 322 K N -2.141 118.250 120.400 -0.016 0.000 2.735 322 K HA 0.402 4.722 4.320 -0.000 0.000 0.295 322 K C -3.015 173.573 176.600 -0.019 0.000 1.052 322 K CA -1.685 54.595 56.287 -0.011 0.000 0.853 322 K CB 0.412 32.908 32.500 -0.007 0.000 1.535 322 K HN -0.427 nan 8.250 nan 0.000 0.383 323 P HA -0.003 nan 4.420 nan 0.000 0.262 323 P C -0.883 176.366 177.300 -0.084 0.000 1.182 323 P CA 0.726 63.807 63.100 -0.031 0.000 0.761 323 P CB 0.365 32.065 31.700 -0.000 0.000 0.795 324 Q N -0.502 119.206 119.800 -0.153 0.000 2.489 324 Q HA -0.137 4.203 4.340 -0.000 0.000 0.259 324 Q C -0.811 175.124 176.000 -0.108 0.000 0.934 324 Q CA 0.993 56.656 55.803 -0.233 0.000 1.131 324 Q CB -2.176 26.370 28.738 -0.320 0.000 1.472 324 Q HN 0.263 nan 8.270 nan 0.000 0.560 325 V N 0.787 120.669 119.914 -0.054 0.000 2.509 325 V HA 0.442 4.562 4.120 -0.000 0.000 0.289 325 V C -0.581 175.513 176.094 0.000 0.000 1.026 325 V CA -0.760 61.533 62.300 -0.011 0.000 0.872 325 V CB 2.084 33.903 31.823 -0.007 0.000 1.017 325 V HN 0.172 nan 8.190 nan 0.000 0.436 326 D N 3.017 123.440 120.400 0.040 0.000 2.505 326 D HA 0.555 5.195 4.640 -0.000 0.000 0.249 326 D C -0.305 176.028 176.300 0.054 0.000 1.082 326 D CA -0.616 53.380 54.000 -0.007 0.000 0.839 326 D CB 2.014 42.785 40.800 -0.049 0.000 1.317 326 D HN 0.373 nan 8.370 nan 0.000 0.497 327 R N 2.646 123.124 120.500 -0.037 0.000 2.246 327 R HA 0.308 4.648 4.340 -0.000 0.000 0.332 327 R C -1.099 175.184 176.300 -0.028 0.000 0.974 327 R CA -0.563 55.562 56.100 0.043 0.000 0.837 327 R CB 0.301 30.613 30.300 0.020 0.000 1.145 327 R HN 0.421 nan 8.270 nan 0.000 0.467 328 Y N 2.121 122.401 120.300 -0.033 0.000 2.354 328 Y HA 0.356 4.905 4.550 -0.000 0.000 0.322 328 Y C 0.509 176.393 175.900 -0.027 0.000 1.253 328 Y CA -0.646 57.427 58.100 -0.045 0.000 1.272 328 Y CB 0.955 39.364 38.460 -0.084 0.000 1.255 328 Y HN 0.325 nan 8.280 nan 0.000 0.500 329 R N 2.926 123.499 120.500 0.122 0.000 2.422 329 R HA 0.453 4.793 4.340 -0.000 0.000 0.307 329 R C -1.379 174.966 176.300 0.075 0.000 1.004 329 R CA -0.360 55.786 56.100 0.077 0.000 0.882 329 R CB 0.432 30.752 30.300 0.034 0.000 1.164 329 R HN 0.755 nan 8.270 nan 0.000 0.489 330 L N 3.405 124.681 121.223 0.089 0.000 2.475 330 L HA 0.184 4.524 4.340 -0.000 0.000 0.250 330 L C 1.589 178.495 176.870 0.060 0.000 1.224 330 L CA -0.179 54.712 54.840 0.086 0.000 0.821 330 L CB 0.543 42.691 42.059 0.149 0.000 1.141 330 L HN 0.583 nan 8.230 nan 0.000 0.494 331 K N 0.730 121.161 120.400 0.053 0.000 2.209 331 K HA -0.167 4.153 4.320 -0.000 0.000 0.204 331 K C 1.393 178.023 176.600 0.051 0.000 1.048 331 K CA 1.645 57.956 56.287 0.038 0.000 0.940 331 K CB -0.344 32.175 32.500 0.031 0.000 0.729 331 K HN 0.637 nan 8.250 nan 0.000 0.451 332 N N -0.097 118.646 118.700 0.072 0.000 2.571 332 N HA -0.051 4.689 4.740 -0.000 0.000 0.189 332 N C 1.099 176.642 175.510 0.055 0.000 1.154 332 N CA 1.112 54.201 53.050 0.065 0.000 0.907 332 N CB 0.230 38.764 38.487 0.078 0.000 0.977 332 N HN 0.262 nan 8.380 nan 0.000 0.449 333 G N -0.637 108.194 108.800 0.052 0.000 2.299 333 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.237 333 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.237 333 G C 0.267 175.198 174.900 0.051 0.000 1.027 333 G CA 0.086 45.213 45.100 0.044 0.000 0.619 333 G HN 0.458 nan 8.290 nan 0.000 0.513 334 R N 0.554 121.091 120.500 0.063 0.000 2.707 334 R HA 0.603 4.943 4.340 -0.000 0.000 0.270 334 R C 0.573 176.919 176.300 0.076 0.000 1.083 334 R CA -0.007 56.134 56.100 0.068 0.000 1.182 334 R CB 0.418 30.765 30.300 0.077 0.000 1.084 334 R HN 0.347 nan 8.270 nan 0.000 0.528 335 R N 0.684 121.231 120.500 0.078 0.000 2.828 335 R HA 0.580 4.920 4.340 -0.000 0.000 0.264 335 R C -0.477 175.883 176.300 0.099 0.000 1.022 335 R CA -0.641 55.511 56.100 0.087 0.000 1.021 335 R CB 1.423 31.767 30.300 0.073 0.000 1.163 335 R HN 0.441 nan 8.270 nan 0.000 0.494 336 I N 2.233 122.871 120.570 0.113 0.000 2.571 336 I HA 0.334 4.504 4.170 -0.000 0.000 0.289 336 I C -0.808 175.395 176.117 0.142 0.000 1.115 336 I CA -0.586 60.771 61.300 0.096 0.000 1.045 336 I CB 2.231 40.222 38.000 -0.015 0.000 1.238 336 I HN 0.398 nan 8.210 nan 0.000 0.424 337 I N 6.576 127.224 120.570 0.130 0.000 2.307 337 I HA 0.292 4.461 4.170 -0.000 0.000 0.289 337 I C -0.623 175.573 176.117 0.132 0.000 1.021 337 I CA -0.491 60.891 61.300 0.137 0.000 1.224 337 I CB 1.265 39.328 38.000 0.105 0.000 1.376 337 I HN 0.263 nan 8.210 nan 0.000 0.470 338 L N 8.171 129.489 121.223 0.159 0.000 2.307 338 L HA 0.596 4.936 4.340 -0.000 0.000 0.284 338 L C -0.863 176.073 176.870 0.111 0.000 1.023 338 L CA -0.536 54.379 54.840 0.124 0.000 0.810 338 L CB 1.620 43.738 42.059 0.099 0.000 1.231 338 L HN 0.523 nan 8.230 nan 0.000 0.423 339 L N 5.163 126.436 121.223 0.083 0.000 2.325 339 L HA 0.524 4.863 4.340 -0.000 0.000 0.278 339 L C 1.265 178.141 176.870 0.010 0.000 1.023 339 L CA -0.609 54.255 54.840 0.038 0.000 0.811 339 L CB 1.486 43.569 42.059 0.040 0.000 1.249 339 L HN 0.843 nan 8.230 nan 0.000 0.431 340 A N 1.931 124.700 122.820 -0.085 0.000 2.765 340 A HA -0.271 4.049 4.320 -0.000 0.000 0.286 340 A C 0.851 178.427 177.584 -0.014 0.000 1.457 340 A CA 1.438 53.352 52.037 -0.203 0.000 0.899 340 A CB -1.896 17.038 19.000 -0.111 0.000 0.983 340 A HN 1.006 nan 8.150 nan 0.000 0.584 341 E N -3.985 116.249 120.200 0.057 0.000 2.476 341 E HA -0.229 4.121 4.350 -0.000 0.000 0.251 341 E C 1.267 177.964 176.600 0.162 0.000 1.130 341 E CA 1.120 57.613 56.400 0.154 0.000 0.736 341 E CB -2.082 27.765 29.700 0.244 0.000 1.298 341 E HN 2.487 nan 8.360 nan 0.000 0.400 342 G N -0.029 108.850 108.800 0.131 0.000 2.199 342 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.254 342 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.254 342 G C 0.300 175.275 174.900 0.125 0.000 0.982 342 G CA 0.407 45.582 45.100 0.125 0.000 0.632 342 G HN 0.279 nan 8.290 nan 0.000 0.529 343 R N 0.943 121.541 120.500 0.163 0.000 2.441 343 R HA 0.512 4.852 4.340 -0.000 0.000 0.284 343 R C 1.526 177.904 176.300 0.130 0.000 1.070 343 R CA -0.346 55.857 56.100 0.171 0.000 1.047 343 R CB 0.655 31.145 30.300 0.316 0.000 1.016 343 R HN 0.645 nan 8.270 nan 0.000 0.477 344 L N 1.105 122.386 121.223 0.097 0.000 2.927 344 L HA -0.146 4.194 4.340 -0.000 0.000 0.292 344 L C 1.195 178.096 176.870 0.051 0.000 1.088 344 L CA -0.079 54.801 54.840 0.066 0.000 0.969 344 L CB -0.143 41.945 42.059 0.049 0.000 1.399 344 L HN 0.556 nan 8.230 nan 0.000 0.458 345 V N 5.273 125.216 119.914 0.048 0.000 2.332 345 V HA -0.307 3.813 4.120 -0.000 0.000 0.248 345 V C 2.447 178.555 176.094 0.023 0.000 1.055 345 V CA 2.516 64.838 62.300 0.036 0.000 1.038 345 V CB -0.679 31.172 31.823 0.047 0.000 0.651 345 V HN 1.160 nan 8.190 nan 0.000 0.450 346 N N -0.219 118.492 118.700 0.019 0.000 2.104 346 N HA -0.219 4.521 4.740 -0.000 0.000 0.190 346 N C 1.899 177.400 175.510 -0.015 0.000 1.024 346 N CA 1.958 55.017 53.050 0.014 0.000 0.853 346 N CB -0.447 38.050 38.487 0.018 0.000 1.008 346 N HN 0.502 nan 8.380 nan 0.000 0.424 347 L N 0.018 121.204 121.223 -0.061 0.000 2.127 347 L HA 0.154 4.494 4.340 -0.000 0.000 0.203 347 L C 2.842 179.721 176.870 0.015 0.000 1.080 347 L CA 0.954 55.751 54.840 -0.073 0.000 0.768 347 L CB -0.584 41.337 42.059 -0.231 0.000 0.924 347 L HN 0.372 nan 8.230 nan 0.000 0.444 348 G N -0.985 107.837 108.800 0.037 0.000 2.402 348 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.216 348 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.216 348 G C 1.284 176.175 174.900 -0.015 0.000 1.162 348 G CA 1.002 46.132 45.100 0.050 0.000 0.777 348 G HN 0.449 nan 8.290 nan 0.000 0.539 349 C N 0.085 119.381 119.300 -0.007 0.000 3.038 349 C HA 0.788 5.248 4.460 -0.000 0.000 0.279 349 C C 1.169 176.172 174.990 0.021 0.000 1.276 349 C CA -0.264 58.750 59.018 -0.007 0.000 1.697 349 C CB -1.100 26.634 27.740 -0.009 0.000 2.032 349 C HN 0.619 nan 8.230 nan 0.000 0.636 353 H N 0.965 120.043 119.070 0.014 0.000 2.690 353 H HA 0.336 4.892 4.556 -0.000 0.000 0.365 353 H C -1.881 173.473 175.328 0.043 0.000 1.142 353 H CA -1.092 54.972 56.048 0.027 0.000 1.417 353 H CB 0.838 30.600 29.762 0.000 0.000 1.446 353 H HN 0.132 nan 8.280 nan 0.000 0.599 354 P HA -0.018 nan 4.420 nan 0.000 0.270 354 P C 0.356 177.744 177.300 0.147 0.000 1.223 354 P CA -0.043 63.146 63.100 0.149 0.000 0.785 354 P CB 0.825 32.607 31.700 0.136 0.000 0.923 355 S N 0.734 116.520 115.700 0.144 0.000 2.368 355 S HA -0.232 4.238 4.470 -0.000 0.000 0.226 355 S C 1.536 176.227 174.600 0.151 0.000 1.044 355 S CA 1.353 59.636 58.200 0.138 0.000 1.062 355 S CB -1.080 62.204 63.200 0.140 0.000 0.931 355 S HN 0.516 nan 8.310 nan 0.000 0.440 356 F N 2.309 122.293 119.950 0.057 0.000 2.025 356 F HA -0.103 4.424 4.527 -0.000 0.000 0.297 356 F C 1.549 177.357 175.800 0.014 0.000 1.132 356 F CA 1.234 59.271 58.000 0.061 0.000 1.191 356 F CB -0.752 38.281 39.000 0.054 0.000 0.963 356 F HN 0.051 nan 8.300 nan 0.000 0.481 360 N N 2.122 120.587 118.700 -0.391 0.000 2.028 360 N HA 0.047 4.786 4.740 -0.000 0.000 0.194 360 N C 1.737 177.130 175.510 -0.196 0.000 1.050 360 N CA 2.160 54.959 53.050 -0.419 0.000 0.848 360 N CB -0.504 37.643 38.487 -0.566 0.000 1.038 360 N HN 0.353 nan 8.380 nan 0.000 0.423 361 S N 0.297 115.865 115.700 -0.219 0.000 2.389 361 S HA -0.165 4.304 4.470 -0.000 0.000 0.229 361 S C 1.733 176.336 174.600 0.005 0.000 1.048 361 S CA 1.309 59.414 58.200 -0.158 0.000 1.117 361 S CB -0.623 62.391 63.200 -0.310 0.000 1.020 361 S HN 0.251 nan 8.310 nan 0.000 0.430 362 F N 1.877 121.828 119.950 0.002 0.000 2.202 362 F HA -0.084 4.443 4.527 -0.000 0.000 0.301 362 F C 2.772 178.573 175.800 0.002 0.000 1.082 362 F CA 0.776 58.782 58.000 0.010 0.000 1.313 362 F CB -1.853 37.152 39.000 0.008 0.000 1.024 362 F HN 0.176 nan 8.300 nan 0.000 0.495 363 T N -0.134 114.526 114.554 0.177 0.000 2.788 363 T HA -0.166 4.184 4.350 -0.000 0.000 0.268 363 T C 1.926 176.673 174.700 0.078 0.000 1.044 363 T CA 1.323 63.491 62.100 0.113 0.000 1.139 363 T CB -0.286 68.650 68.868 0.114 0.000 0.867 363 T HN 0.259 nan 8.240 nan 0.000 0.454 364 N N 0.838 119.578 118.700 0.067 0.000 2.166 364 N HA -0.112 4.628 4.740 -0.000 0.000 0.186 364 N C 2.069 177.618 175.510 0.065 0.000 1.019 364 N CA 1.029 54.111 53.050 0.053 0.000 0.856 364 N CB -0.239 38.272 38.487 0.040 0.000 0.993 364 N HN 0.314 nan 8.380 nan 0.000 0.426 365 Q N 1.298 121.165 119.800 0.111 0.000 2.050 365 Q HA -0.010 4.330 4.340 -0.000 0.000 0.202 365 Q C 0.716 176.743 176.000 0.045 0.000 0.980 365 Q CA 0.732 56.602 55.803 0.110 0.000 0.840 365 Q CB -0.249 28.626 28.738 0.228 0.000 0.898 365 Q HN 0.043 nan 8.270 nan 0.000 0.424 369 Q N 0.728 120.493 119.800 -0.059 0.000 2.045 369 Q HA -0.152 4.188 4.340 -0.000 0.000 0.206 369 Q C 2.070 178.062 176.000 -0.014 0.000 0.991 369 Q CA 2.118 57.891 55.803 -0.051 0.000 0.851 369 Q CB -0.403 28.297 28.738 -0.064 0.000 0.911 369 Q HN 0.812 nan 8.270 nan 0.000 0.418 370 I N 0.994 121.540 120.570 -0.039 0.000 2.208 370 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 370 I C 2.340 178.511 176.117 0.089 0.000 1.097 370 I CA 1.072 62.376 61.300 0.007 0.000 1.363 370 I CB -0.342 37.586 38.000 -0.121 0.000 1.051 370 I HN 0.175 nan 8.210 nan 0.000 0.413 371 E N 0.744 120.948 120.200 0.008 0.000 2.012 371 E HA -0.197 4.153 4.350 -0.000 0.000 0.197 371 E C 2.316 178.857 176.600 -0.098 0.000 1.007 371 E CA 1.257 57.649 56.400 -0.013 0.000 0.816 371 E CB -0.419 29.184 29.700 -0.163 0.000 0.762 371 E HN 0.317 nan 8.360 nan 0.000 0.451 372 L N 0.041 121.094 121.223 -0.283 0.000 2.042 372 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 372 L C 2.342 179.204 176.870 -0.013 0.000 1.076 372 L CA 1.496 56.185 54.840 -0.252 0.000 0.749 372 L CB -1.412 40.525 42.059 -0.204 0.000 0.893 372 L HN 0.430 nan 8.230 nan 0.000 0.432 373 W N 0.669 121.900 121.300 -0.116 0.000 2.453 373 W HA -0.142 4.518 4.660 -0.000 0.000 0.289 373 W C 1.785 178.257 176.519 -0.079 0.000 1.215 373 W CA 1.536 58.827 57.345 -0.091 0.000 1.297 373 W CB 0.115 29.518 29.460 -0.095 0.000 1.113 373 W HN 0.130 nan 8.180 nan 0.000 0.551 374 T N -0.731 113.791 114.554 -0.053 0.000 3.051 374 T HA -0.033 4.317 4.350 -0.000 0.000 0.255 374 T C -0.581 173.811 174.700 -0.514 0.000 1.085 374 T CA 0.828 62.763 62.100 -0.276 0.000 1.109 374 T CB -0.100 68.706 68.868 -0.104 0.000 0.921 374 T HN 0.059 nan 8.240 nan 0.000 0.488 375 H N -0.162 118.875 119.070 -0.054 0.000 2.439 375 H HA 0.309 4.865 4.556 -0.000 0.000 0.230 375 H C -2.182 173.177 175.328 0.052 0.000 1.420 375 H CA -1.793 54.261 56.048 0.010 0.000 1.305 375 H CB 0.653 30.474 29.762 0.099 0.000 1.667 375 H HN 0.095 nan 8.280 nan 0.000 0.515 376 P HA -0.157 nan 4.420 nan 0.000 0.214 376 P C 0.750 178.097 177.300 0.078 0.000 1.163 376 P CA 1.298 64.407 63.100 0.016 0.000 0.883 376 P CB 0.346 31.985 31.700 -0.101 0.000 0.788 377 D N -1.203 119.214 120.400 0.029 0.000 2.411 377 D HA -0.147 4.493 4.640 -0.000 0.000 0.226 377 D C 1.506 177.820 176.300 0.022 0.000 0.988 377 D CA 0.982 54.993 54.000 0.018 0.000 0.938 377 D CB -0.439 40.357 40.800 -0.007 0.000 0.883 377 D HN 0.251 nan 8.370 nan 0.000 0.525 378 K N -0.468 119.976 120.400 0.072 0.000 2.358 378 K HA 0.053 4.373 4.320 -0.000 0.000 0.197 378 K C -0.639 175.722 176.600 -0.398 0.000 1.025 378 K CA 0.008 56.234 56.287 -0.103 0.000 1.104 378 K CB 0.421 32.882 32.500 -0.065 0.000 0.855 378 K HN 0.040 nan 8.250 nan 0.000 0.531 379 Y N 0.854 121.059 120.300 -0.158 0.000 2.488 379 Y HA 0.349 4.899 4.550 -0.000 0.000 0.330 379 Y C -2.521 173.338 175.900 -0.068 0.000 1.013 379 Y CA -2.984 54.932 58.100 -0.306 0.000 1.304 379 Y CB 1.151 39.386 38.460 -0.375 0.000 1.098 379 Y HN 0.019 nan 8.280 nan 0.000 0.498 380 P HA 0.036 nan 4.420 nan 0.000 0.271 380 P C -0.318 177.119 177.300 0.229 0.000 1.244 380 P CA -0.368 62.830 63.100 0.164 0.000 0.793 380 P CB 0.768 32.554 31.700 0.144 0.000 0.984 381 V N 1.113 121.105 119.914 0.129 0.000 2.540 381 V HA 0.423 4.543 4.120 -0.000 0.000 0.297 381 V C 1.044 177.181 176.094 0.072 0.000 1.024 381 V CA 1.694 64.055 62.300 0.103 0.000 1.105 381 V CB -0.639 31.220 31.823 0.060 0.000 0.938 381 V HN 1.005 nan 8.190 nan 0.000 0.482 382 G N 3.396 112.217 108.800 0.035 0.000 2.369 382 G HA2 0.272 4.232 3.960 -0.000 0.000 0.293 382 G HA3 0.272 4.232 3.960 -0.000 0.000 0.293 382 G C -1.451 173.297 174.900 -0.254 0.000 1.301 382 G CA -0.097 44.920 45.100 -0.137 0.000 0.913 382 G HN 1.040 nan 8.290 nan 0.000 0.540 383 V N 0.820 120.468 119.914 -0.442 0.000 2.417 383 V HA 0.856 4.976 4.120 -0.000 0.000 0.291 383 V C -0.323 175.406 176.094 -0.608 0.000 1.024 383 V CA -0.424 61.606 62.300 -0.450 0.000 0.861 383 V CB 0.830 32.280 31.823 -0.622 0.000 0.985 383 V HN 0.983 nan 8.190 nan 0.000 0.436 384 H N 5.398 124.338 119.070 -0.216 0.000 2.812 384 H HA 0.738 5.294 4.556 -0.000 0.000 0.355 384 H C -1.243 173.892 175.328 -0.321 0.000 1.207 384 H CA -0.684 55.230 56.048 -0.222 0.000 1.217 384 H CB 1.280 31.086 29.762 0.074 0.000 1.874 384 H HN 0.580 nan 8.280 nan 0.000 0.581 385 F N 0.074 120.187 119.950 0.272 0.000 2.507 385 F HA 0.343 4.870 4.527 -0.000 0.000 0.327 385 F C -0.165 175.743 175.800 0.180 0.000 1.068 385 F CA -1.058 57.054 58.000 0.185 0.000 0.965 385 F CB 0.733 39.821 39.000 0.146 0.000 1.192 385 F HN 0.148 nan 8.300 nan 0.000 0.476 386 L N 2.700 124.124 121.223 0.335 0.000 2.476 386 L HA 0.290 4.630 4.340 -0.000 0.000 0.264 386 L C -2.080 174.909 176.870 0.198 0.000 1.224 386 L CA -1.765 53.210 54.840 0.224 0.000 0.821 386 L CB -0.507 41.643 42.059 0.151 0.000 1.101 386 L HN 0.368 nan 8.230 nan 0.000 0.488 387 P HA 0.101 nan 4.420 nan 0.000 0.271 387 P C 0.101 177.446 177.300 0.075 0.000 1.216 387 P CA -0.342 62.813 63.100 0.091 0.000 0.776 387 P CB 0.494 32.224 31.700 0.050 0.000 0.881 388 K N 3.335 123.774 120.400 0.065 0.000 2.103 388 K HA -0.239 4.081 4.320 -0.000 0.000 0.207 388 K C 1.717 178.345 176.600 0.046 0.000 1.048 388 K CA 1.652 57.978 56.287 0.065 0.000 0.930 388 K CB -0.059 32.482 32.500 0.069 0.000 0.716 388 K HN 0.219 nan 8.250 nan 0.000 0.444 389 K N 0.556 120.966 120.400 0.016 0.000 2.147 389 K HA -0.085 4.235 4.320 -0.000 0.000 0.205 389 K C 1.967 178.582 176.600 0.024 0.000 1.049 389 K CA 1.049 57.333 56.287 -0.004 0.000 0.936 389 K CB 0.028 32.508 32.500 -0.034 0.000 0.722 389 K HN 0.174 nan 8.250 nan 0.000 0.446 390 L N 0.487 121.731 121.223 0.035 0.000 2.109 390 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 390 L C 2.229 179.124 176.870 0.042 0.000 1.086 390 L CA 0.934 55.800 54.840 0.044 0.000 0.760 390 L CB -0.469 41.620 42.059 0.050 0.000 0.910 390 L HN 0.302 nan 8.230 nan 0.000 0.437 391 D N 0.558 120.982 120.400 0.041 0.000 2.097 391 D HA -0.200 4.440 4.640 -0.000 0.000 0.195 391 D C 2.003 178.307 176.300 0.007 0.000 0.989 391 D CA 1.326 55.336 54.000 0.017 0.000 0.827 391 D CB 0.164 40.976 40.800 0.020 0.000 0.966 391 D HN 0.350 nan 8.370 nan 0.000 0.456 392 E N 0.291 120.522 120.200 0.051 0.000 2.110 392 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 392 E C 2.163 178.810 176.600 0.077 0.000 0.988 392 E CA 0.907 57.363 56.400 0.093 0.000 0.804 392 E CB -0.122 29.683 29.700 0.175 0.000 0.745 392 E HN 0.274 nan 8.360 nan 0.000 0.458 393 A N 1.443 124.303 122.820 0.066 0.000 1.865 393 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 393 A C 2.596 180.214 177.584 0.056 0.000 1.191 393 A CA 1.582 53.657 52.037 0.064 0.000 0.623 393 A CB -0.981 18.054 19.000 0.058 0.000 0.826 393 A HN 0.123 nan 8.150 nan 0.000 0.444 394 V N -0.092 119.845 119.914 0.038 0.000 2.250 394 V HA -0.361 3.759 4.120 -0.000 0.000 0.250 394 V C 3.072 179.208 176.094 0.070 0.000 1.060 394 V CA 2.436 64.762 62.300 0.043 0.000 1.030 394 V CB -1.417 30.385 31.823 -0.035 0.000 0.643 394 V HN 0.672 nan 8.190 nan 0.000 0.445 395 A N -0.693 122.102 122.820 -0.041 0.000 1.877 395 A HA -0.303 4.017 4.320 -0.000 0.000 0.216 395 A C 2.271 179.901 177.584 0.076 0.000 1.186 395 A CA 2.125 54.121 52.037 -0.068 0.000 0.620 395 A CB -0.623 18.306 19.000 -0.119 0.000 0.822 395 A HN 0.657 nan 8.150 nan 0.000 0.443 396 E N -0.153 120.094 120.200 0.079 0.000 2.118 396 E HA -0.155 4.195 4.350 -0.000 0.000 0.195 396 E C 1.992 178.636 176.600 0.073 0.000 0.992 396 E CA 1.112 57.562 56.400 0.084 0.000 0.804 396 E CB -0.289 29.462 29.700 0.085 0.000 0.741 396 E HN 0.555 nan 8.360 nan 0.000 0.458 397 A N -0.092 122.762 122.820 0.057 0.000 2.131 397 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 397 A C 1.077 178.540 177.584 -0.202 0.000 1.158 397 A CA 1.663 53.660 52.037 -0.068 0.000 0.665 397 A CB -0.608 18.316 19.000 -0.126 0.000 0.795 397 A HN 0.372 nan 8.150 nan 0.000 0.460 398 H N -2.084 116.988 119.070 0.003 0.000 2.594 398 H HA 0.321 4.877 4.556 -0.000 0.000 0.279 398 H C 1.174 176.609 175.328 0.178 0.000 1.042 398 H CA -0.207 55.888 56.048 0.077 0.000 1.177 398 H CB 0.290 30.019 29.762 -0.056 0.000 1.524 398 H HN 0.299 nan 8.280 nan 0.000 0.537 399 L N -0.028 121.304 121.223 0.182 0.000 2.072 399 L HA 0.061 4.401 4.340 -0.000 0.000 0.205 399 L C 2.569 179.501 176.870 0.103 0.000 1.079 399 L CA 1.688 56.612 54.840 0.140 0.000 0.752 399 L CB -0.910 41.205 42.059 0.094 0.000 0.906 399 L HN 0.435 nan 8.230 nan 0.000 0.436 400 G N -0.661 108.184 108.800 0.075 0.000 2.446 400 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.217 400 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.217 400 G C 1.720 176.656 174.900 0.060 0.000 1.168 400 G CA 1.093 46.224 45.100 0.051 0.000 0.771 400 G HN 0.290 nan 8.290 nan 0.000 0.551 401 K N 0.421 120.880 120.400 0.097 0.000 2.152 401 K HA 0.038 4.358 4.320 -0.000 0.000 0.206 401 K C 2.080 178.704 176.600 0.041 0.000 1.048 401 K CA 0.980 57.330 56.287 0.105 0.000 0.933 401 K CB -0.416 32.228 32.500 0.240 0.000 0.721 401 K HN 0.381 nan 8.250 nan 0.000 0.447 402 L N 0.157 121.409 121.223 0.047 0.000 2.628 402 L HA 0.147 4.487 4.340 -0.000 0.000 0.229 402 L C 0.337 177.204 176.870 -0.006 0.000 1.137 402 L CA -0.197 54.626 54.840 -0.028 0.000 0.909 402 L CB -0.380 41.663 42.059 -0.027 0.000 1.137 402 L HN 0.311 nan 8.230 nan 0.000 0.470 403 N N 1.217 119.926 118.700 0.016 0.000 2.740 403 N HA -0.160 4.580 4.740 -0.000 0.000 0.248 403 N C -0.448 175.070 175.510 0.014 0.000 1.062 403 N CA 0.252 53.309 53.050 0.012 0.000 0.704 403 N CB -0.697 37.789 38.487 -0.001 0.000 0.968 403 N HN 0.043 nan 8.380 nan 0.000 0.547 404 V N 1.405 121.336 119.914 0.027 0.000 2.461 404 V HA 0.154 4.274 4.120 -0.000 0.000 0.275 404 V C 0.808 176.916 176.094 0.023 0.000 1.047 404 V CA -0.109 62.208 62.300 0.027 0.000 0.955 404 V CB 1.379 33.229 31.823 0.045 0.000 0.988 404 V HN 0.055 nan 8.190 nan 0.000 0.471 405 K N 4.926 125.333 120.400 0.013 0.000 2.264 405 K HA 0.444 4.764 4.320 -0.000 0.000 0.277 405 K C -0.663 175.940 176.600 0.004 0.000 1.067 405 K CA -0.628 55.664 56.287 0.009 0.000 0.900 405 K CB 1.286 33.788 32.500 0.004 0.000 1.124 405 K HN 0.403 nan 8.250 nan 0.000 0.469 406 L N 2.263 123.489 121.223 0.004 0.000 2.395 406 L HA 0.198 4.537 4.340 -0.000 0.000 0.269 406 L C -0.148 176.709 176.870 -0.021 0.000 1.133 406 L CA 0.516 55.348 54.840 -0.012 0.000 0.812 406 L CB 1.371 43.425 42.059 -0.010 0.000 1.125 406 L HN 0.514 nan 8.230 nan 0.000 0.452 407 T N 4.364 118.893 114.554 -0.043 0.000 2.845 407 T HA 0.291 4.640 4.350 -0.000 0.000 0.288 407 T C -0.148 174.524 174.700 -0.047 0.000 0.980 407 T CA -0.575 61.501 62.100 -0.040 0.000 1.071 407 T CB 0.578 69.418 68.868 -0.046 0.000 0.941 407 T HN 0.268 nan 8.240 nan 0.000 0.487 408 K N 3.186 123.576 120.400 -0.017 0.000 2.264 408 K HA 0.281 4.601 4.320 -0.000 0.000 0.277 408 K C -0.319 176.287 176.600 0.012 0.000 1.067 408 K CA -0.864 55.426 56.287 0.006 0.000 0.900 408 K CB 0.937 33.452 32.500 0.025 0.000 1.124 408 K HN 0.407 nan 8.250 nan 0.000 0.469 409 L N 3.952 125.189 121.223 0.023 0.000 2.628 409 L HA -0.064 4.276 4.340 -0.000 0.000 0.274 409 L C 0.797 177.695 176.870 0.048 0.000 1.209 409 L CA 0.847 55.711 54.840 0.039 0.000 0.930 409 L CB -0.017 42.098 42.059 0.093 0.000 1.183 409 L HN 0.700 nan 8.230 nan 0.000 0.492 410 T N 0.792 115.364 114.554 0.030 0.000 2.860 410 T HA 0.083 4.433 4.350 -0.000 0.000 0.299 410 T C 1.040 175.763 174.700 0.038 0.000 1.045 410 T CA -0.403 61.713 62.100 0.027 0.000 1.071 410 T CB 0.775 69.650 68.868 0.011 0.000 0.985 410 T HN 0.668 nan 8.240 nan 0.000 0.537 411 E N 0.720 120.940 120.200 0.033 0.000 2.049 411 E HA -0.185 4.165 4.350 -0.000 0.000 0.198 411 E C 1.972 178.597 176.600 0.042 0.000 1.007 411 E CA 1.327 57.749 56.400 0.037 0.000 0.809 411 E CB -0.297 29.419 29.700 0.027 0.000 0.749 411 E HN 0.681 nan 8.360 nan 0.000 0.450 412 K N 0.758 121.177 120.400 0.032 0.000 2.074 412 K HA -0.186 4.134 4.320 -0.000 0.000 0.209 412 K C 2.174 178.807 176.600 0.055 0.000 1.048 412 K CA 1.573 57.880 56.287 0.034 0.000 0.926 412 K CB -0.217 32.288 32.500 0.009 0.000 0.713 412 K HN 0.237 nan 8.250 nan 0.000 0.444 413 Q N -0.626 119.201 119.800 0.045 0.000 2.049 413 Q HA -0.038 4.302 4.340 -0.000 0.000 0.198 413 Q C 2.110 178.184 176.000 0.124 0.000 0.971 413 Q CA 1.391 57.236 55.803 0.069 0.000 0.833 413 Q CB -0.180 28.578 28.738 0.034 0.000 0.896 413 Q HN 0.387 nan 8.270 nan 0.000 0.434 414 A N 1.094 123.972 122.820 0.097 0.000 1.948 414 A HA -0.286 4.034 4.320 -0.000 0.000 0.220 414 A C 1.970 179.610 177.584 0.092 0.000 1.177 414 A CA 1.637 53.734 52.037 0.100 0.000 0.636 414 A CB -0.464 18.587 19.000 0.085 0.000 0.815 414 A HN 0.372 nan 8.150 nan 0.000 0.449 415 Q N -2.237 117.619 119.800 0.093 0.000 2.049 415 Q HA -0.160 4.180 4.340 -0.000 0.000 0.198 415 Q C 2.079 178.141 176.000 0.105 0.000 0.971 415 Q CA 1.521 57.372 55.803 0.080 0.000 0.833 415 Q CB -0.397 28.384 28.738 0.072 0.000 0.896 415 Q HN 0.817 nan 8.270 nan 0.000 0.434 416 Y N 1.759 122.065 120.300 0.011 0.000 2.114 416 Y HA -0.243 4.307 4.550 -0.000 0.000 0.282 416 Y C 1.884 177.790 175.900 0.010 0.000 1.165 416 Y CA 1.543 59.648 58.100 0.009 0.000 1.148 416 Y CB -0.236 38.229 38.460 0.008 0.000 0.972 416 Y HN 0.008 nan 8.280 nan 0.000 0.504 417 L N -0.070 121.239 121.223 0.144 0.000 2.465 417 L HA 0.103 4.443 4.340 -0.000 0.000 0.224 417 L C 1.425 178.291 176.870 -0.007 0.000 1.145 417 L CA 0.366 55.234 54.840 0.048 0.000 0.834 417 L CB -1.258 40.870 42.059 0.115 0.000 0.944 417 L HN 0.507 nan 8.230 nan 0.000 0.451 421 C N 2.147 121.492 119.300 0.074 0.000 2.460 421 C HA 0.262 4.722 4.460 -0.000 0.000 0.291 421 C C 1.116 176.237 174.990 0.219 0.000 1.493 421 C CA 1.241 60.368 59.018 0.183 0.000 1.748 421 C CB -1.878 25.935 27.740 0.122 0.000 1.656 421 C HN 0.784 nan 8.230 nan 0.000 0.576 422 D N 0.563 120.980 120.400 0.028 0.000 3.099 422 D HA 0.263 4.903 4.640 -0.000 0.000 0.291 422 D C 1.795 177.895 176.300 -0.333 0.000 1.209 422 D CA 1.150 55.132 54.000 -0.030 0.000 1.032 422 D CB -0.675 40.118 40.800 -0.012 0.000 1.324 422 D HN 0.517 nan 8.370 nan 0.000 0.440 423 G N 1.332 109.946 108.800 -0.310 0.000 2.680 423 G HA2 0.153 4.113 3.960 -0.000 0.000 0.274 423 G HA3 0.153 4.113 3.960 -0.000 0.000 0.274 423 G C -2.280 172.225 174.900 -0.659 0.000 1.292 423 G CA -0.641 44.249 45.100 -0.351 0.000 1.007 423 G HN -0.029 nan 8.290 nan 0.000 0.578 424 P HA -0.044 nan 4.420 nan 0.000 0.261 424 P C -0.195 176.841 177.300 -0.439 0.000 1.165 424 P CA 0.665 63.553 63.100 -0.354 0.000 0.759 424 P CB 0.107 31.715 31.700 -0.152 0.000 0.772 425 F N 2.493 122.433 119.950 -0.017 0.000 2.695 425 F HA 0.259 4.786 4.527 -0.000 0.000 0.303 425 F C 1.135 176.845 175.800 -0.150 0.000 1.091 425 F CA 0.666 58.630 58.000 -0.060 0.000 1.300 425 F CB 0.183 39.159 39.000 -0.040 0.000 1.071 425 F HN 0.118 nan 8.300 nan 0.000 0.578 426 K N -0.767 119.615 120.400 -0.030 0.000 2.556 426 K HA 0.384 4.704 4.320 -0.000 0.000 0.274 426 K C -2.835 173.676 176.600 -0.149 0.000 0.966 426 K CA -1.953 54.211 56.287 -0.205 0.000 0.865 426 K CB 1.917 34.106 32.500 -0.517 0.000 1.444 426 K HN -0.343 nan 8.250 nan 0.000 0.433 427 P HA 0.009 nan 4.420 nan 0.000 0.269 427 P C -0.189 177.005 177.300 -0.177 0.000 1.215 427 P CA -0.086 62.885 63.100 -0.215 0.000 0.780 427 P CB 0.474 31.896 31.700 -0.464 0.000 0.898 428 D N 0.474 120.852 120.400 -0.037 0.000 2.221 428 D HA -0.189 4.451 4.640 -0.000 0.000 0.204 428 D C 1.449 177.756 176.300 0.011 0.000 0.982 428 D CA 1.450 55.458 54.000 0.013 0.000 0.857 428 D CB -0.318 40.515 40.800 0.055 0.000 0.934 428 D HN 0.640 nan 8.370 nan 0.000 0.475 429 H N -1.333 117.754 119.070 0.029 0.000 2.547 429 H HA -0.048 4.508 4.556 -0.000 0.000 0.266 429 H C 0.342 175.684 175.328 0.022 0.000 0.988 429 H CA -0.346 55.708 56.048 0.010 0.000 1.147 429 H CB -0.933 28.829 29.762 0.000 0.000 1.365 429 H HN 0.072 nan 8.280 nan 0.000 0.589 430 Y N 3.242 123.284 120.300 -0.430 0.000 2.712 430 Y HA -0.028 4.522 4.550 -0.000 0.000 0.333 430 Y C 1.088 176.864 175.900 -0.206 0.000 1.225 430 Y CA 0.271 58.135 58.100 -0.394 0.000 1.499 430 Y CB 0.517 38.631 38.460 -0.577 0.000 1.288 430 Y HN 0.068 nan 8.280 nan 0.000 0.575 431 R N 4.252 124.317 120.500 -0.726 0.000 2.393 431 R HA 0.088 4.428 4.340 -0.000 0.000 0.244 431 R C -0.662 175.465 176.300 -0.288 0.000 0.920 431 R CA -0.278 55.612 56.100 -0.350 0.000 1.076 431 R CB -0.097 30.055 30.300 -0.247 0.000 1.119 431 R HN 0.780 nan 8.270 nan 0.000 0.524 432 Y N 0.000 119.864 120.300 -0.727 0.000 2.660 432 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 432 Y CA 0.000 57.964 58.100 -0.227 0.000 1.940 432 Y CB 0.000 38.492 38.460 0.052 0.000 1.050 432 Y HN 0.000 nan 8.280 nan 0.000 0.758