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 3euh_1_B DATA FIRST_RESID 7 DATA SEQUENCE TVPELVAWAR KNDFSISLPV DRLSFLLAVA TLNGERLDGE MSEGELVDAF DATA SEQUENCE RHVSDAFEQT SETIGVRANN AINDMVRQRL LNRFTSEQAE GNAIYRLTPL DATA SEQUENCE GIGITDYYIR QREFSTLRLS MQLSIVAGEL KRAADAAEEG GDEFHWHRNV DATA SEQUENCE YAPLKYSVAE IFDSIDLTQR LMDEQQQQVK DDIAQLLNKD WRAAISSCEL DATA SEQUENCE LLSETSGTLR ELQDTLEAAG DKLQANLLRI QDATMTHDDL HFVDRLVFDL DATA SEQUENCE QSKLDRIISW GQQSIDLWIG YDRHVHKFIR TAIDMDKNRV FAQRLRQSVQ DATA SEQUENCE TYFDEPWALT YANADRLLDM R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.695 174.700 -0.008 0.000 1.109 7 T CA 0.000 62.087 62.100 -0.022 0.000 1.349 7 T CB 0.000 68.858 68.868 -0.017 0.000 0.612 8 V N 0.564 120.480 119.914 0.004 0.000 3.240 8 V HA 0.215 4.335 4.120 -0.000 0.000 0.218 8 V C -1.704 174.407 176.094 0.028 0.000 1.190 8 V CA -0.031 62.277 62.300 0.014 0.000 1.280 8 V CB -0.740 31.090 31.823 0.011 0.000 1.244 8 V HN 0.607 nan 8.190 nan 0.000 0.512 9 P HA 0.112 nan 4.420 nan 0.000 0.257 9 P C 1.014 178.343 177.300 0.047 0.000 1.281 9 P CA 0.632 63.754 63.100 0.036 0.000 0.826 9 P CB 0.300 32.016 31.700 0.026 0.000 1.237 10 E N -0.250 119.976 120.200 0.044 0.000 2.250 10 E HA -0.037 4.313 4.350 -0.000 0.000 0.192 10 E C 1.596 178.255 176.600 0.098 0.000 0.986 10 E CA 0.201 56.633 56.400 0.053 0.000 0.849 10 E CB -0.173 29.540 29.700 0.021 0.000 0.797 10 E HN 0.063 nan 8.360 nan 0.000 0.482 11 L N 0.304 121.584 121.223 0.095 0.000 2.217 11 L HA -0.086 4.254 4.340 -0.000 0.000 0.211 11 L C 1.897 178.930 176.870 0.271 0.000 1.107 11 L CA 0.986 55.930 54.840 0.174 0.000 0.783 11 L CB 0.101 42.228 42.059 0.113 0.000 0.919 11 L HN 0.007 nan 8.230 nan 0.000 0.442 12 V N -0.376 119.636 119.914 0.163 0.000 2.515 12 V HA -0.168 3.952 4.120 -0.000 0.000 0.250 12 V C 2.680 178.840 176.094 0.109 0.000 1.058 12 V CA 1.356 63.734 62.300 0.129 0.000 1.064 12 V CB -1.528 30.342 31.823 0.078 0.000 0.675 12 V HN 0.532 nan 8.190 nan 0.000 0.461 13 A N -0.419 122.470 122.820 0.115 0.000 1.872 13 A HA -0.204 4.116 4.320 -0.000 0.000 0.214 13 A C 1.927 179.565 177.584 0.090 0.000 1.187 13 A CA 1.437 53.522 52.037 0.078 0.000 0.614 13 A CB -0.926 18.119 19.000 0.076 0.000 0.826 13 A HN 0.658 nan 8.150 nan 0.000 0.442 14 W N 1.045 122.325 121.300 -0.035 0.000 2.304 14 W HA -0.278 4.382 4.660 -0.000 0.000 0.315 14 W C 2.354 178.784 176.519 -0.147 0.000 1.233 14 W CA 2.673 59.983 57.345 -0.059 0.000 1.261 14 W CB -0.324 29.141 29.460 0.008 0.000 1.150 14 W HN 0.351 nan 8.180 nan 0.000 0.494 15 A N 0.075 122.882 122.820 -0.021 0.000 1.930 15 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 15 A C 2.108 179.501 177.584 -0.318 0.000 1.175 15 A CA 1.716 53.615 52.037 -0.229 0.000 0.627 15 A CB -0.770 18.327 19.000 0.163 0.000 0.815 15 A HN 0.410 nan 8.150 nan 0.000 0.443 16 R N -0.411 119.992 120.500 -0.161 0.000 2.297 16 R HA 0.063 4.403 4.340 -0.000 0.000 0.197 16 R C 1.930 178.112 176.300 -0.198 0.000 0.943 16 R CA 0.994 57.007 56.100 -0.145 0.000 1.038 16 R CB -0.096 30.168 30.300 -0.060 0.000 0.957 16 R HN 0.532 nan 8.270 nan 0.000 0.484 17 K N -0.137 120.108 120.400 -0.257 0.000 2.243 17 K HA 0.005 4.325 4.320 -0.000 0.000 0.201 17 K C 0.572 176.945 176.600 -0.377 0.000 1.051 17 K CA 1.163 57.304 56.287 -0.243 0.000 0.970 17 K CB 0.202 32.599 32.500 -0.172 0.000 0.755 17 K HN 0.271 nan 8.250 nan 0.000 0.465 18 N N 0.720 119.012 118.700 -0.679 0.000 2.236 18 N HA -0.047 4.693 4.740 -0.000 0.000 0.196 18 N C -0.660 174.450 175.510 -0.665 0.000 1.114 18 N CA 0.053 52.592 53.050 -0.851 0.000 0.859 18 N CB 0.546 38.030 38.487 -1.672 0.000 0.982 18 N HN 0.156 nan 8.380 nan 0.000 0.493 19 D N 0.800 120.917 120.400 -0.472 0.000 2.911 19 D HA -0.196 4.444 4.640 -0.000 0.000 0.227 19 D C -0.762 175.477 176.300 -0.102 0.000 1.164 19 D CA 0.365 54.229 54.000 -0.227 0.000 0.782 19 D CB -1.316 39.398 40.800 -0.144 0.000 1.094 19 D HN 0.317 nan 8.370 nan 0.000 0.425 20 F N 0.796 120.643 119.950 -0.171 0.000 2.593 20 F HA 0.002 4.529 4.527 -0.000 0.000 0.393 20 F C 1.501 177.250 175.800 -0.083 0.000 1.037 20 F CA 0.638 58.550 58.000 -0.146 0.000 1.195 20 F CB 0.475 39.360 39.000 -0.193 0.000 1.034 20 F HN 0.042 nan 8.300 nan 0.000 0.552 21 S N 4.568 120.353 115.700 0.141 0.000 2.588 21 S HA 0.811 5.281 4.470 -0.000 0.000 0.269 21 S C -1.181 173.440 174.600 0.036 0.000 1.157 21 S CA -1.010 57.229 58.200 0.065 0.000 0.824 21 S CB 2.124 65.348 63.200 0.041 0.000 1.126 21 S HN 0.477 nan 8.310 nan 0.000 0.464 22 I N 1.442 122.025 120.570 0.022 0.000 2.607 22 I HA 0.585 4.755 4.170 -0.000 0.000 0.290 22 I C -0.981 175.145 176.117 0.016 0.000 1.129 22 I CA -0.445 60.863 61.300 0.014 0.000 1.042 22 I CB 2.356 40.360 38.000 0.008 0.000 1.242 22 I HN 0.783 nan 8.210 nan 0.000 0.421 23 S N 7.947 123.657 115.700 0.016 0.000 2.721 23 S HA 0.633 5.103 4.470 -0.000 0.000 0.264 23 S C -1.236 173.374 174.600 0.016 0.000 1.161 23 S CA -0.445 57.764 58.200 0.015 0.000 1.113 23 S CB 0.475 63.682 63.200 0.011 0.000 1.079 23 S HN 0.558 nan 8.310 nan 0.000 0.479 24 L N 5.229 126.462 121.223 0.016 0.000 2.481 24 L HA 0.436 4.776 4.340 -0.000 0.000 0.255 24 L C -2.419 174.452 176.870 0.001 0.000 1.192 24 L CA -1.605 53.243 54.840 0.014 0.000 0.924 24 L CB 1.531 43.601 42.059 0.018 0.000 1.179 24 L HN 0.437 nan 8.230 nan 0.000 0.491 25 P HA 0.050 nan 4.420 nan 0.000 0.270 25 P C 1.340 178.611 177.300 -0.048 0.000 1.227 25 P CA -0.414 62.666 63.100 -0.033 0.000 0.788 25 P CB 0.937 32.603 31.700 -0.057 0.000 0.926 26 V N 0.991 120.877 119.914 -0.047 0.000 2.250 26 V HA -0.343 3.777 4.120 -0.000 0.000 0.253 26 V C 2.004 178.069 176.094 -0.049 0.000 1.065 26 V CA 2.525 64.817 62.300 -0.014 0.000 1.039 26 V CB -1.423 30.436 31.823 0.060 0.000 0.647 26 V HN 0.701 nan 8.190 nan 0.000 0.446 27 D N 0.195 120.406 120.400 -0.316 0.000 2.092 27 D HA -0.246 4.394 4.640 -0.000 0.000 0.193 27 D C 2.160 178.392 176.300 -0.112 0.000 0.994 27 D CA 1.402 55.089 54.000 -0.522 0.000 0.828 27 D CB -0.520 39.740 40.800 -0.900 0.000 0.963 27 D HN 0.297 nan 8.370 nan 0.000 0.450 28 R N 0.499 120.971 120.500 -0.046 0.000 2.080 28 R HA -0.038 4.302 4.340 -0.000 0.000 0.236 28 R C 2.461 178.824 176.300 0.104 0.000 1.137 28 R CA 0.238 56.399 56.100 0.102 0.000 0.943 28 R CB -1.448 28.896 30.300 0.073 0.000 0.846 28 R HN 0.314 nan 8.270 nan 0.000 0.431 29 L N 1.392 122.629 121.223 0.023 0.000 2.043 29 L HA -0.193 4.147 4.340 -0.000 0.000 0.212 29 L C 1.858 178.718 176.870 -0.017 0.000 1.075 29 L CA 1.953 56.777 54.840 -0.026 0.000 0.752 29 L CB -0.827 41.180 42.059 -0.086 0.000 0.891 29 L HN 0.138 nan 8.230 nan 0.000 0.432 30 S N 0.029 115.758 115.700 0.048 0.000 2.359 30 S HA -0.221 4.249 4.470 -0.000 0.000 0.224 30 S C 1.728 176.412 174.600 0.139 0.000 1.035 30 S CA 1.443 59.698 58.200 0.091 0.000 1.018 30 S CB -0.651 62.679 63.200 0.216 0.000 0.876 30 S HN 0.539 nan 8.310 nan 0.000 0.448 31 F N 2.443 122.394 119.950 0.002 0.000 2.069 31 F HA -0.052 4.475 4.527 -0.000 0.000 0.298 31 F C 1.956 177.766 175.800 0.016 0.000 1.113 31 F CA 0.942 58.946 58.000 0.008 0.000 1.214 31 F CB -0.883 38.138 39.000 0.035 0.000 0.978 31 F HN 0.132 nan 8.300 nan 0.000 0.474 32 L N -0.570 120.511 121.223 -0.238 0.000 2.042 32 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 32 L C 2.375 179.142 176.870 -0.172 0.000 1.076 32 L CA 1.307 55.955 54.840 -0.320 0.000 0.749 32 L CB -0.498 41.469 42.059 -0.154 0.000 0.893 32 L HN 0.235 nan 8.230 nan 0.000 0.432 33 L N -0.142 121.034 121.223 -0.078 0.000 2.056 33 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 33 L C 2.760 179.620 176.870 -0.016 0.000 1.078 33 L CA 1.900 56.720 54.840 -0.034 0.000 0.749 33 L CB -1.029 41.003 42.059 -0.045 0.000 0.901 33 L HN 0.245 nan 8.230 nan 0.000 0.433 34 A N -1.241 121.585 122.820 0.009 0.000 1.940 34 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 34 A C 2.344 179.933 177.584 0.009 0.000 1.176 34 A CA 1.968 54.034 52.037 0.047 0.000 0.631 34 A CB -0.902 18.186 19.000 0.146 0.000 0.814 34 A HN 0.234 nan 8.150 nan 0.000 0.446 35 V N -0.243 119.626 119.914 -0.075 0.000 2.270 35 V HA -0.237 3.883 4.120 -0.000 0.000 0.245 35 V C 3.077 179.146 176.094 -0.043 0.000 1.043 35 V CA 1.953 64.197 62.300 -0.094 0.000 1.014 35 V CB -1.320 30.357 31.823 -0.243 0.000 0.645 35 V HN 0.617 nan 8.190 nan 0.000 0.447 36 A N -0.249 122.546 122.820 -0.042 0.000 1.908 36 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 36 A C 2.386 179.974 177.584 0.007 0.000 1.181 36 A CA 2.638 54.670 52.037 -0.008 0.000 0.627 36 A CB -1.124 17.881 19.000 0.008 0.000 0.818 36 A HN 0.513 nan 8.150 nan 0.000 0.445 37 T N 0.499 115.059 114.554 0.010 0.000 2.699 37 T HA -0.143 4.207 4.350 -0.000 0.000 0.268 37 T C 1.743 176.454 174.700 0.018 0.000 1.036 37 T CA 1.692 63.803 62.100 0.018 0.000 1.147 37 T CB -0.369 68.513 68.868 0.023 0.000 0.862 37 T HN 0.418 nan 8.240 nan 0.000 0.446 38 L N 0.790 122.024 121.223 0.017 0.000 2.162 38 L HA 0.059 4.399 4.340 -0.000 0.000 0.205 38 L C 2.607 179.490 176.870 0.021 0.000 1.086 38 L CA 0.903 55.756 54.840 0.021 0.000 0.778 38 L CB -0.668 41.404 42.059 0.022 0.000 0.928 38 L HN 0.365 nan 8.230 nan 0.000 0.446 39 N N 0.638 119.349 118.700 0.018 0.000 2.223 39 N HA -0.164 4.576 4.740 -0.000 0.000 0.185 39 N C 1.860 177.382 175.510 0.020 0.000 1.016 39 N CA 1.097 54.160 53.050 0.022 0.000 0.863 39 N CB 0.042 38.541 38.487 0.020 0.000 0.983 39 N HN 0.309 nan 8.380 nan 0.000 0.429 40 G N 1.486 110.296 108.800 0.017 0.000 2.433 40 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.216 40 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.216 40 G C 0.996 175.904 174.900 0.014 0.000 1.186 40 G CA 0.974 46.082 45.100 0.015 0.000 0.779 40 G HN 0.723 nan 8.290 nan 0.000 0.543 41 E N 0.740 120.949 120.200 0.015 0.000 2.357 41 E HA 0.034 4.384 4.350 -0.000 0.000 0.194 41 E C 0.934 177.544 176.600 0.016 0.000 1.177 41 E CA -0.525 55.884 56.400 0.015 0.000 0.998 41 E CB -0.158 29.552 29.700 0.017 0.000 1.106 41 E HN 0.320 nan 8.360 nan 0.000 0.470 42 R N 1.529 122.038 120.500 0.016 0.000 2.347 42 R HA 0.104 4.444 4.340 -0.000 0.000 0.304 42 R C 0.119 176.426 176.300 0.012 0.000 1.072 42 R CA 0.041 56.151 56.100 0.017 0.000 0.980 42 R CB 0.434 30.746 30.300 0.020 0.000 0.986 42 R HN 0.372 nan 8.270 nan 0.000 0.448 43 L N 2.016 123.246 121.223 0.012 0.000 3.174 43 L HA 0.189 4.529 4.340 -0.000 0.000 0.313 43 L C 1.147 178.021 176.870 0.007 0.000 1.021 43 L CA 0.226 55.071 54.840 0.008 0.000 1.269 43 L CB -0.609 41.454 42.059 0.007 0.000 2.173 43 L HN 0.601 nan 8.230 nan 0.000 0.591 44 D N 0.840 121.246 120.400 0.010 0.000 2.347 44 D HA 0.337 4.977 4.640 -0.000 0.000 0.215 44 D C 0.986 177.291 176.300 0.008 0.000 0.976 44 D CA 1.327 55.333 54.000 0.010 0.000 0.884 44 D CB 0.746 41.554 40.800 0.014 0.000 0.915 44 D HN 0.572 nan 8.370 nan 0.000 0.526 45 G N -0.219 108.586 108.800 0.010 0.000 2.302 45 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.276 45 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.276 45 G C -1.016 173.894 174.900 0.017 0.000 1.316 45 G CA -0.666 44.437 45.100 0.006 0.000 0.988 45 G HN 0.065 nan 8.290 nan 0.000 0.479 46 E N -0.430 119.780 120.200 0.018 0.000 2.421 46 E HA 0.428 4.778 4.350 -0.000 0.000 0.253 46 E C 0.667 177.304 176.600 0.062 0.000 1.277 46 E CA -0.406 56.018 56.400 0.041 0.000 0.968 46 E CB 0.472 30.196 29.700 0.040 0.000 1.040 46 E HN 0.653 nan 8.360 nan 0.000 0.512 47 M N 0.707 120.365 119.600 0.096 0.000 2.274 47 M HA 0.140 4.620 4.480 -0.000 0.000 0.344 47 M C -0.146 176.247 176.300 0.155 0.000 1.161 47 M CA -0.096 55.276 55.300 0.120 0.000 1.126 47 M CB 0.783 33.465 32.600 0.137 0.000 1.522 47 M HN 0.461 nan 8.290 nan 0.000 0.461 48 S N 1.870 117.657 115.700 0.145 0.000 2.638 48 S HA 0.291 4.761 4.470 -0.000 0.000 0.298 48 S C 0.513 175.251 174.600 0.230 0.000 1.111 48 S CA -0.760 57.531 58.200 0.151 0.000 1.027 48 S CB 1.571 64.826 63.200 0.093 0.000 1.064 48 S HN 0.912 nan 8.310 nan 0.000 0.525 49 E N 1.346 121.697 120.200 0.252 0.000 2.265 49 E HA -0.054 4.296 4.350 -0.000 0.000 0.196 49 E C 1.826 178.521 176.600 0.158 0.000 0.996 49 E CA 1.266 57.845 56.400 0.300 0.000 0.832 49 E CB -0.807 29.055 29.700 0.270 0.000 0.756 49 E HN 0.897 nan 8.360 nan 0.000 0.491 50 G N 0.677 109.547 108.800 0.117 0.000 2.414 50 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.215 50 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.215 50 G C 1.240 176.186 174.900 0.076 0.000 1.188 50 G CA 0.759 45.907 45.100 0.080 0.000 0.783 50 G HN 0.291 nan 8.290 nan 0.000 0.537 51 E N 0.145 120.396 120.200 0.084 0.000 2.077 51 E HA -0.024 4.326 4.350 -0.000 0.000 0.193 51 E C 2.510 179.163 176.600 0.088 0.000 0.989 51 E CA 0.381 56.822 56.400 0.069 0.000 0.800 51 E CB -0.210 29.533 29.700 0.072 0.000 0.746 51 E HN 0.296 nan 8.360 nan 0.000 0.452 52 L N 0.726 122.026 121.223 0.128 0.000 2.083 52 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 52 L C 2.362 179.361 176.870 0.215 0.000 1.083 52 L CA 1.004 55.950 54.840 0.178 0.000 0.752 52 L CB -0.183 41.927 42.059 0.085 0.000 0.899 52 L HN 0.114 nan 8.230 nan 0.000 0.433 53 V N -0.721 119.259 119.914 0.111 0.000 2.407 53 V HA -0.237 3.883 4.120 -0.000 0.000 0.245 53 V C 1.880 178.021 176.094 0.080 0.000 1.041 53 V CA 1.714 64.057 62.300 0.072 0.000 1.040 53 V CB -0.496 31.343 31.823 0.026 0.000 0.671 53 V HN 0.366 nan 8.190 nan 0.000 0.455 54 D N 0.715 121.139 120.400 0.040 0.000 2.158 54 D HA -0.177 4.463 4.640 -0.000 0.000 0.197 54 D C 2.138 178.334 176.300 -0.174 0.000 0.995 54 D CA 1.681 55.661 54.000 -0.033 0.000 0.846 54 D CB -0.213 40.560 40.800 -0.045 0.000 0.941 54 D HN 0.453 nan 8.370 nan 0.000 0.456 55 A N 0.000 122.789 122.820 -0.052 0.000 1.854 55 A HA -0.116 4.204 4.320 -0.000 0.000 0.214 55 A C 2.011 179.636 177.584 0.068 0.000 1.192 55 A CA 0.862 52.894 52.037 -0.008 0.000 0.611 55 A CB -1.088 18.035 19.000 0.205 0.000 0.832 55 A HN 0.321 nan 8.150 nan 0.000 0.442 56 F N 0.947 120.828 119.950 -0.114 0.000 2.250 56 F HA -0.178 4.349 4.527 -0.000 0.000 0.301 56 F C 2.236 177.905 175.800 -0.218 0.000 1.077 56 F CA 1.811 59.498 58.000 -0.522 0.000 1.348 56 F CB -0.152 38.321 39.000 -0.878 0.000 1.040 56 F HN 0.263 nan 8.300 nan 0.000 0.509 57 R N -0.554 119.996 120.500 0.083 0.000 2.066 57 R HA -0.164 4.176 4.340 -0.000 0.000 0.232 57 R C 2.231 178.609 176.300 0.130 0.000 1.131 57 R CA 2.148 58.322 56.100 0.125 0.000 0.955 57 R CB -0.725 29.686 30.300 0.185 0.000 0.851 57 R HN 0.486 nan 8.270 nan 0.000 0.432 58 H N -0.805 118.242 119.070 -0.039 0.000 2.357 58 H HA -0.063 4.493 4.556 -0.000 0.000 0.301 58 H C 2.101 177.379 175.328 -0.084 0.000 1.082 58 H CA 1.204 57.227 56.048 -0.042 0.000 1.342 58 H CB 0.235 29.993 29.762 -0.006 0.000 1.389 58 H HN 0.065 nan 8.280 nan 0.000 0.511 59 V N 0.334 120.251 119.914 0.005 0.000 2.490 59 V HA -0.245 3.875 4.120 -0.000 0.000 0.250 59 V C 2.577 178.622 176.094 -0.081 0.000 1.061 59 V CA 1.766 64.038 62.300 -0.047 0.000 1.064 59 V CB -0.323 31.448 31.823 -0.088 0.000 0.670 59 V HN 0.387 nan 8.190 nan 0.000 0.461 60 S N -0.158 115.375 115.700 -0.279 0.000 2.371 60 S HA -0.202 4.268 4.470 -0.000 0.000 0.224 60 S C 1.744 176.329 174.600 -0.025 0.000 1.029 60 S CA 1.509 59.581 58.200 -0.212 0.000 0.978 60 S CB -0.371 62.680 63.200 -0.247 0.000 0.833 60 S HN 0.636 nan 8.310 nan 0.000 0.466 61 D N 1.429 121.809 120.400 -0.032 0.000 2.219 61 D HA 0.031 4.671 4.640 -0.000 0.000 0.205 61 D C 2.059 178.321 176.300 -0.064 0.000 0.970 61 D CA 1.046 55.026 54.000 -0.033 0.000 0.851 61 D CB -0.379 40.392 40.800 -0.049 0.000 0.943 61 D HN 0.530 nan 8.370 nan 0.000 0.488 62 A N 0.118 122.880 122.820 -0.097 0.000 2.015 62 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 62 A C 1.221 178.553 177.584 -0.420 0.000 1.163 62 A CA 0.678 52.556 52.037 -0.266 0.000 0.646 62 A CB -0.496 18.297 19.000 -0.344 0.000 0.806 62 A HN 0.131 nan 8.150 nan 0.000 0.448 63 F N 0.987 120.890 119.950 -0.078 0.000 2.925 63 F HA 0.227 4.754 4.527 -0.000 0.000 0.302 63 F C 0.036 175.806 175.800 -0.050 0.000 1.189 63 F CA -0.497 57.465 58.000 -0.062 0.000 1.346 63 F CB -0.472 38.483 39.000 -0.074 0.000 0.954 63 F HN 0.256 nan 8.300 nan 0.000 0.506 64 E N 1.119 121.342 120.200 0.039 0.000 1.822 64 E HA -0.271 4.079 4.350 -0.000 0.000 0.168 64 E C -0.060 176.568 176.600 0.047 0.000 1.351 64 E CA 0.365 56.780 56.400 0.024 0.000 0.547 64 E CB -0.923 28.779 29.700 0.005 0.000 1.036 64 E HN 0.635 nan 8.360 nan 0.000 0.280 65 Q N -0.222 119.607 119.800 0.048 0.000 2.873 65 Q HA 0.353 4.693 4.340 -0.000 0.000 0.297 65 Q C 0.333 176.351 176.000 0.029 0.000 1.064 65 Q CA -0.675 55.153 55.803 0.041 0.000 0.816 65 Q CB 1.279 30.045 28.738 0.046 0.000 1.481 65 Q HN 0.417 nan 8.270 nan 0.000 0.488 66 T N -1.308 113.263 114.554 0.028 0.000 2.785 66 T HA -0.014 4.336 4.350 -0.000 0.000 0.341 66 T C 0.648 175.367 174.700 0.031 0.000 1.093 66 T CA 0.112 62.227 62.100 0.025 0.000 1.103 66 T CB 0.304 69.186 68.868 0.023 0.000 1.011 66 T HN 0.499 nan 8.240 nan 0.000 0.549 67 S N -0.284 115.433 115.700 0.028 0.000 2.599 67 S HA 0.098 4.568 4.470 -0.000 0.000 0.236 67 S C 1.925 176.546 174.600 0.035 0.000 1.077 67 S CA -0.213 58.007 58.200 0.033 0.000 0.906 67 S CB 0.010 63.225 63.200 0.024 0.000 0.804 67 S HN 0.778 nan 8.310 nan 0.000 0.497 68 E N 1.483 121.698 120.200 0.025 0.000 2.072 68 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 68 E C 1.686 178.297 176.600 0.019 0.000 0.985 68 E CA 1.624 58.035 56.400 0.020 0.000 0.801 68 E CB -0.205 29.503 29.700 0.013 0.000 0.750 68 E HN 0.540 nan 8.360 nan 0.000 0.452 69 T N 0.739 115.306 114.554 0.022 0.000 3.025 69 T HA -0.103 4.247 4.350 -0.000 0.000 0.270 69 T C 1.867 176.579 174.700 0.020 0.000 1.126 69 T CA 0.359 62.469 62.100 0.016 0.000 1.105 69 T CB -0.278 68.602 68.868 0.020 0.000 0.884 69 T HN 0.105 nan 8.240 nan 0.000 0.522 70 I N 2.094 122.697 120.570 0.054 0.000 2.094 70 I HA -0.297 3.873 4.170 -0.000 0.000 0.236 70 I C 2.994 179.080 176.117 -0.051 0.000 1.016 70 I CA 1.888 63.239 61.300 0.086 0.000 1.294 70 I CB -1.302 36.769 38.000 0.117 0.000 1.006 70 I HN 0.413 nan 8.210 nan 0.000 0.397 71 G N 0.420 109.194 108.800 -0.044 0.000 2.703 71 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.222 71 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.222 71 G C 1.581 176.405 174.900 -0.127 0.000 1.183 71 G CA 1.723 46.775 45.100 -0.080 0.000 0.775 71 G HN 0.330 nan 8.290 nan 0.000 0.615 72 V N 0.546 120.401 119.914 -0.098 0.000 2.323 72 V HA -0.112 4.008 4.120 -0.000 0.000 0.244 72 V C 2.916 178.912 176.094 -0.163 0.000 1.041 72 V CA 2.095 64.332 62.300 -0.104 0.000 1.025 72 V CB -0.510 31.276 31.823 -0.061 0.000 0.656 72 V HN 0.331 nan 8.190 nan 0.000 0.451 73 R N 0.478 120.874 120.500 -0.173 0.000 2.081 73 R HA -0.086 4.254 4.340 -0.000 0.000 0.235 73 R C 2.472 178.403 176.300 -0.616 0.000 1.131 73 R CA 1.429 57.397 56.100 -0.221 0.000 0.960 73 R CB -0.675 29.608 30.300 -0.028 0.000 0.856 73 R HN 0.514 nan 8.270 nan 0.000 0.436 74 A N 1.507 123.729 122.820 -0.997 0.000 1.940 74 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 74 A C 1.972 179.126 177.584 -0.717 0.000 1.176 74 A CA 1.556 52.647 52.037 -1.575 0.000 0.631 74 A CB -0.606 17.791 19.000 -1.006 0.000 0.814 74 A HN 0.331 nan 8.150 nan 0.000 0.446 75 N N -0.408 118.049 118.700 -0.404 0.000 2.333 75 N HA -0.108 4.632 4.740 -0.000 0.000 0.178 75 N C 1.168 176.577 175.510 -0.167 0.000 1.018 75 N CA 0.914 53.834 53.050 -0.216 0.000 0.882 75 N CB -0.175 38.233 38.487 -0.133 0.000 0.984 75 N HN 0.439 nan 8.380 nan 0.000 0.434 76 N N 1.445 120.034 118.700 -0.184 0.000 2.106 76 N HA -0.078 4.662 4.740 -0.000 0.000 0.188 76 N C 1.760 177.217 175.510 -0.088 0.000 1.029 76 N CA 1.065 54.049 53.050 -0.109 0.000 0.848 76 N CB -0.554 37.878 38.487 -0.091 0.000 1.007 76 N HN 0.230 nan 8.380 nan 0.000 0.423 77 A N 2.099 124.837 122.820 -0.136 0.000 1.834 77 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 77 A C 2.338 179.953 177.584 0.051 0.000 1.203 77 A CA 1.300 53.334 52.037 -0.005 0.000 0.621 77 A CB -1.069 17.930 19.000 -0.002 0.000 0.841 77 A HN 0.213 nan 8.150 nan 0.000 0.446 78 I N -0.175 120.405 120.570 0.016 0.000 2.236 78 I HA -0.329 3.841 4.170 -0.000 0.000 0.249 78 I C 2.287 178.375 176.117 -0.049 0.000 1.102 78 I CA 1.771 63.056 61.300 -0.026 0.000 1.365 78 I CB -0.548 37.357 38.000 -0.158 0.000 1.051 78 I HN 0.391 nan 8.210 nan 0.000 0.420 79 N N 1.040 119.719 118.700 -0.036 0.000 2.166 79 N HA -0.200 4.540 4.740 -0.000 0.000 0.186 79 N C 1.272 176.780 175.510 -0.003 0.000 1.019 79 N CA 1.725 54.768 53.050 -0.012 0.000 0.856 79 N CB -0.152 38.324 38.487 -0.020 0.000 0.993 79 N HN 0.572 nan 8.380 nan 0.000 0.426 80 D N -1.368 119.032 120.400 -0.001 0.000 2.333 80 D HA -0.019 4.621 4.640 -0.000 0.000 0.208 80 D C 1.549 177.853 176.300 0.007 0.000 0.984 80 D CA 0.385 54.388 54.000 0.005 0.000 0.873 80 D CB -0.126 40.679 40.800 0.008 0.000 0.935 80 D HN 0.070 nan 8.370 nan 0.000 0.521 81 M N 0.689 120.292 119.600 0.006 0.000 2.213 81 M HA -0.058 4.422 4.480 -0.000 0.000 0.263 81 M C 1.795 178.085 176.300 -0.017 0.000 1.062 81 M CA 0.696 55.987 55.300 -0.014 0.000 1.105 81 M CB -0.267 32.302 32.600 -0.052 0.000 1.385 81 M HN 0.078 nan 8.290 nan 0.000 0.417 82 V N 0.747 120.658 119.914 -0.006 0.000 2.302 82 V HA -0.243 3.877 4.120 -0.000 0.000 0.243 82 V C 2.430 178.525 176.094 0.002 0.000 1.036 82 V CA 1.932 64.236 62.300 0.007 0.000 1.020 82 V CB -0.761 31.082 31.823 0.032 0.000 0.657 82 V HN 0.482 nan 8.190 nan 0.000 0.453 83 R N 0.818 121.320 120.500 0.004 0.000 2.120 83 R HA -0.184 4.156 4.340 -0.000 0.000 0.234 83 R C 1.864 178.172 176.300 0.014 0.000 1.123 83 R CA 1.691 57.794 56.100 0.006 0.000 0.975 83 R CB -0.578 29.724 30.300 0.003 0.000 0.866 83 R HN 0.493 nan 8.270 nan 0.000 0.446 84 Q N 0.864 120.670 119.800 0.011 0.000 2.482 84 Q HA 0.096 4.436 4.340 -0.000 0.000 0.209 84 Q C -0.321 175.680 176.000 0.001 0.000 0.961 84 Q CA 0.153 55.964 55.803 0.013 0.000 0.945 84 Q CB 0.176 28.918 28.738 0.008 0.000 1.012 84 Q HN 0.333 nan 8.270 nan 0.000 0.515 85 R N -0.965 119.535 120.500 0.000 0.000 3.651 85 R HA -0.208 4.132 4.340 -0.000 0.000 0.292 85 R C 0.436 176.726 176.300 -0.017 0.000 1.161 85 R CA 0.438 56.532 56.100 -0.009 0.000 0.787 85 R CB -2.447 27.841 30.300 -0.019 0.000 1.249 85 R HN 0.296 nan 8.270 nan 0.000 0.476 86 L N -0.877 120.336 121.223 -0.016 0.000 2.470 86 L HA 0.216 4.556 4.340 -0.000 0.000 0.219 86 L C 0.510 177.368 176.870 -0.020 0.000 1.071 86 L CA 0.292 55.120 54.840 -0.021 0.000 0.850 86 L CB 0.204 42.245 42.059 -0.030 0.000 1.040 86 L HN 0.025 nan 8.230 nan 0.000 0.475 87 L N -0.584 120.630 121.223 -0.014 0.000 2.354 87 L HA 0.404 4.744 4.340 -0.000 0.000 0.264 87 L C -0.803 176.089 176.870 0.037 0.000 1.008 87 L CA -0.305 54.543 54.840 0.014 0.000 0.819 87 L CB 2.019 44.062 42.059 -0.026 0.000 1.339 87 L HN -0.043 nan 8.230 nan 0.000 0.420 88 N N 1.219 119.953 118.700 0.057 0.000 2.314 88 N HA 0.568 5.308 4.740 -0.000 0.000 0.304 88 N C -1.253 174.163 175.510 -0.155 0.000 1.073 88 N CA -0.803 52.185 53.050 -0.103 0.000 0.822 88 N CB 2.005 40.404 38.487 -0.147 0.000 1.280 88 N HN 0.422 nan 8.380 nan 0.000 0.489 89 R N 2.673 122.934 120.500 -0.399 0.000 2.589 89 R HA 0.483 4.823 4.340 -0.000 0.000 0.293 89 R C -1.676 174.159 176.300 -0.776 0.000 0.963 89 R CA -0.313 55.465 56.100 -0.537 0.000 0.905 89 R CB 0.738 30.884 30.300 -0.258 0.000 1.144 89 R HN 0.393 nan 8.270 nan 0.000 0.459 90 F N 0.909 120.689 119.950 -0.283 0.000 2.561 90 F HA 0.273 4.800 4.527 -0.000 0.000 0.313 90 F C 0.016 175.707 175.800 -0.181 0.000 1.126 90 F CA -0.591 57.308 58.000 -0.167 0.000 0.918 90 F CB 2.529 41.456 39.000 -0.121 0.000 1.199 90 F HN 0.356 nan 8.300 nan 0.000 0.444 91 T N 1.784 116.374 114.554 0.060 0.000 2.814 91 T HA 0.389 4.739 4.350 -0.000 0.000 0.297 91 T C -0.261 174.454 174.700 0.025 0.000 0.956 91 T CA -0.059 62.047 62.100 0.009 0.000 1.123 91 T CB 0.721 69.596 68.868 0.011 0.000 0.902 91 T HN 0.537 nan 8.240 nan 0.000 0.528 92 S N 2.272 117.973 115.700 0.002 0.000 2.706 92 S HA 0.218 4.688 4.470 -0.000 0.000 0.270 92 S C 0.701 175.300 174.600 -0.001 0.000 1.163 92 S CA -0.771 57.429 58.200 -0.000 0.000 1.042 92 S CB 1.270 64.467 63.200 -0.005 0.000 1.079 92 S HN 0.844 nan 8.310 nan 0.000 0.474 93 E N 3.162 123.362 120.200 0.000 0.000 2.058 93 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 93 E C 1.504 178.106 176.600 0.004 0.000 0.997 93 E CA 1.658 58.059 56.400 0.002 0.000 0.801 93 E CB -0.071 29.630 29.700 0.002 0.000 0.746 93 E HN 0.858 nan 8.360 nan 0.000 0.450 94 Q N 0.159 119.959 119.800 0.001 0.000 2.152 94 Q HA -0.124 4.216 4.340 -0.000 0.000 0.206 94 Q C 0.678 176.682 176.000 0.007 0.000 0.985 94 Q CA 0.832 56.636 55.803 0.002 0.000 0.863 94 Q CB -0.300 28.437 28.738 -0.002 0.000 0.904 94 Q HN 0.207 nan 8.270 nan 0.000 0.422 95 A N 1.834 124.658 122.820 0.008 0.000 2.440 95 A HA 0.041 4.361 4.320 -0.000 0.000 0.251 95 A C -0.136 177.462 177.584 0.024 0.000 1.089 95 A CA -0.291 51.755 52.037 0.016 0.000 0.779 95 A CB 0.180 19.188 19.000 0.014 0.000 1.022 95 A HN 0.254 nan 8.150 nan 0.000 0.492 96 E N 1.435 121.654 120.200 0.032 0.000 2.491 96 E HA 0.271 4.621 4.350 -0.000 0.000 0.250 96 E C 1.207 177.837 176.600 0.049 0.000 1.061 96 E CA 1.083 57.506 56.400 0.037 0.000 0.942 96 E CB -0.236 29.488 29.700 0.041 0.000 0.957 96 E HN 1.344 nan 8.360 nan 0.000 0.480 97 G N 4.567 113.392 108.800 0.042 0.000 2.195 97 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.224 97 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.224 97 G C 0.243 175.167 174.900 0.039 0.000 0.990 97 G CA -0.019 45.112 45.100 0.051 0.000 0.639 97 G HN 0.823 nan 8.290 nan 0.000 0.514 98 N N -0.943 117.772 118.700 0.025 0.000 2.756 98 N HA 0.163 4.903 4.740 -0.000 0.000 0.248 98 N C -0.033 175.472 175.510 -0.009 0.000 1.062 98 N CA 1.588 54.643 53.050 0.010 0.000 0.696 98 N CB -1.239 37.254 38.487 0.010 0.000 0.946 98 N HN 2.174 nan 8.380 nan 0.000 0.548 99 A N -0.455 122.351 122.820 -0.023 0.000 2.586 99 A HA 0.654 4.974 4.320 -0.000 0.000 0.296 99 A C -1.016 176.488 177.584 -0.133 0.000 1.040 99 A CA -0.894 51.078 52.037 -0.110 0.000 0.701 99 A CB 0.861 19.748 19.000 -0.188 0.000 1.277 99 A HN 0.510 nan 8.150 nan 0.000 0.413 100 I N -1.627 118.835 120.570 -0.180 0.000 2.740 100 I HA 0.892 5.062 4.170 -0.000 0.000 0.303 100 I C -1.383 174.601 176.117 -0.222 0.000 1.044 100 I CA -1.025 60.227 61.300 -0.081 0.000 1.064 100 I CB 1.931 39.952 38.000 0.034 0.000 1.249 100 I HN 0.570 nan 8.210 nan 0.000 0.433 101 Y N 2.762 123.135 120.300 0.121 0.000 2.409 101 Y HA 0.673 5.223 4.550 -0.000 0.000 0.343 101 Y C -0.217 175.746 175.900 0.105 0.000 0.973 101 Y CA -0.631 57.525 58.100 0.093 0.000 1.064 101 Y CB 2.185 40.667 38.460 0.037 0.000 1.207 101 Y HN 0.449 nan 8.280 nan 0.000 0.452 102 R N 2.482 123.144 120.500 0.270 0.000 2.621 102 R HA 0.543 4.883 4.340 -0.000 0.000 0.292 102 R C -1.301 175.077 176.300 0.130 0.000 0.969 102 R CA -0.990 55.228 56.100 0.196 0.000 0.887 102 R CB 1.897 32.344 30.300 0.246 0.000 1.180 102 R HN 0.622 nan 8.270 nan 0.000 0.450 103 L N 2.681 123.953 121.223 0.081 0.000 2.453 103 L HA 0.110 4.450 4.340 -0.000 0.000 0.272 103 L C 1.066 177.966 176.870 0.050 0.000 1.182 103 L CA 0.153 55.018 54.840 0.041 0.000 0.858 103 L CB 0.698 42.771 42.059 0.022 0.000 1.120 103 L HN 0.773 nan 8.230 nan 0.000 0.474 104 T N 0.093 114.667 114.554 0.033 0.000 2.754 104 T HA 0.218 4.568 4.350 -0.000 0.000 0.286 104 T C -1.848 172.867 174.700 0.025 0.000 0.997 104 T CA -1.584 60.535 62.100 0.033 0.000 0.982 104 T CB 0.886 69.763 68.868 0.015 0.000 1.027 104 T HN 0.337 nan 8.240 nan 0.000 0.529 105 P HA -0.052 nan 4.420 nan 0.000 0.215 105 P C 1.871 179.176 177.300 0.007 0.000 1.157 105 P CA 0.612 63.723 63.100 0.018 0.000 0.868 105 P CB -0.058 31.652 31.700 0.018 0.000 0.788 106 L N -0.758 120.461 121.223 -0.006 0.000 2.012 106 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 106 L C 2.302 179.171 176.870 -0.001 0.000 1.073 106 L CA 2.259 57.089 54.840 -0.018 0.000 0.748 106 L CB -1.315 40.719 42.059 -0.041 0.000 0.891 106 L HN 0.075 nan 8.230 nan 0.000 0.431 107 G N 0.237 109.039 108.800 0.003 0.000 2.440 107 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.218 107 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.218 107 G C 1.452 176.366 174.900 0.024 0.000 1.154 107 G CA 0.788 45.892 45.100 0.008 0.000 0.767 107 G HN 0.308 nan 8.290 nan 0.000 0.552 108 I N 1.901 122.486 120.570 0.024 0.000 2.286 108 I HA -0.067 4.103 4.170 -0.000 0.000 0.248 108 I C 2.963 179.104 176.117 0.040 0.000 1.115 108 I CA 1.151 62.470 61.300 0.031 0.000 1.392 108 I CB -1.608 36.408 38.000 0.027 0.000 1.065 108 I HN 0.216 nan 8.210 nan 0.000 0.418 109 G N 1.864 110.682 108.800 0.030 0.000 2.604 109 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.216 109 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.216 109 G C 1.754 176.688 174.900 0.058 0.000 1.265 109 G CA 0.831 45.947 45.100 0.028 0.000 0.804 109 G HN 0.320 nan 8.290 nan 0.000 0.579 110 I N 1.601 122.211 120.570 0.065 0.000 2.145 110 I HA -0.285 3.885 4.170 -0.000 0.000 0.244 110 I C 3.225 179.489 176.117 0.246 0.000 1.075 110 I CA 2.114 63.497 61.300 0.138 0.000 1.332 110 I CB -0.784 37.295 38.000 0.131 0.000 1.033 110 I HN 0.429 nan 8.210 nan 0.000 0.410 111 T N -2.353 112.306 114.554 0.176 0.000 2.777 111 T HA -0.173 4.177 4.350 -0.000 0.000 0.266 111 T C 1.612 176.415 174.700 0.172 0.000 1.040 111 T CA 1.345 63.560 62.100 0.190 0.000 1.141 111 T CB -0.422 68.500 68.868 0.090 0.000 0.868 111 T HN 0.205 nan 8.240 nan 0.000 0.444 112 D N 0.529 120.996 120.400 0.112 0.000 2.106 112 D HA -0.124 4.516 4.640 -0.000 0.000 0.191 112 D C 1.678 178.019 176.300 0.068 0.000 0.997 112 D CA 1.377 55.422 54.000 0.075 0.000 0.834 112 D CB -0.741 40.091 40.800 0.054 0.000 0.956 112 D HN 0.473 nan 8.370 nan 0.000 0.448 113 Y N 0.524 120.777 120.300 -0.078 0.000 2.096 113 Y HA -0.368 4.182 4.550 -0.000 0.000 0.276 113 Y C 2.064 177.820 175.900 -0.239 0.000 1.209 113 Y CA 1.796 59.767 58.100 -0.215 0.000 1.137 113 Y CB -0.786 37.434 38.460 -0.399 0.000 0.956 113 Y HN 0.091 nan 8.280 nan 0.000 0.506 114 Y N -0.608 119.612 120.300 -0.133 0.000 2.269 114 Y HA -0.068 4.482 4.550 -0.000 0.000 0.294 114 Y C 2.513 178.336 175.900 -0.128 0.000 1.120 114 Y CA 1.545 59.519 58.100 -0.210 0.000 1.159 114 Y CB -0.434 37.994 38.460 -0.053 0.000 1.024 114 Y HN 0.291 nan 8.280 nan 0.000 0.532 115 I N -1.418 119.210 120.570 0.096 0.000 2.556 115 I HA 0.106 4.276 4.170 -0.000 0.000 0.251 115 I C 1.311 177.433 176.117 0.008 0.000 1.105 115 I CA 0.123 61.452 61.300 0.048 0.000 1.436 115 I CB -0.316 37.717 38.000 0.055 0.000 1.139 115 I HN -0.182 nan 8.210 nan 0.000 0.438 116 R N 4.222 124.723 120.500 0.002 0.000 2.473 116 R HA -0.020 4.320 4.340 -0.000 0.000 0.315 116 R C 0.089 176.366 176.300 -0.038 0.000 0.972 116 R CA 0.011 56.102 56.100 -0.014 0.000 1.047 116 R CB 0.309 30.604 30.300 -0.007 0.000 0.932 116 R HN 0.577 nan 8.270 nan 0.000 0.411 117 Q N 4.179 123.954 119.800 -0.041 0.000 2.369 117 Q HA -0.003 4.337 4.340 -0.000 0.000 0.295 117 Q C -0.737 175.207 176.000 -0.093 0.000 1.075 117 Q CA -0.003 55.766 55.803 -0.057 0.000 0.941 117 Q CB 0.577 29.275 28.738 -0.067 0.000 1.260 117 Q HN 0.416 nan 8.270 nan 0.000 0.417 118 R N 2.125 122.568 120.500 -0.095 0.000 2.308 118 R HA 0.249 4.589 4.340 -0.000 0.000 0.305 118 R C -0.766 175.279 176.300 -0.424 0.000 1.053 118 R CA -0.633 55.396 56.100 -0.118 0.000 0.957 118 R CB 0.494 30.841 30.300 0.078 0.000 1.022 118 R HN 0.658 nan 8.270 nan 0.000 0.461 119 E N 2.742 122.753 120.200 -0.315 0.000 2.014 119 E HA 0.187 4.537 4.350 -0.000 0.000 0.275 119 E C -0.926 175.518 176.600 -0.260 0.000 0.997 119 E CA -0.244 55.911 56.400 -0.408 0.000 0.804 119 E CB 0.162 29.740 29.700 -0.203 0.000 1.090 119 E HN 0.337 nan 8.360 nan 0.000 0.401 120 F N 1.216 121.158 119.950 -0.014 0.000 2.366 120 F HA 0.624 5.151 4.527 -0.000 0.000 0.357 120 F C -0.176 175.612 175.800 -0.020 0.000 1.107 120 F CA -1.235 56.754 58.000 -0.019 0.000 1.208 120 F CB 0.652 39.637 39.000 -0.025 0.000 1.464 120 F HN 0.093 nan 8.300 nan 0.000 0.501 121 S N 0.713 116.484 115.700 0.120 0.000 2.546 121 S HA 0.456 4.926 4.470 -0.000 0.000 0.272 121 S C 0.716 175.343 174.600 0.045 0.000 1.140 121 S CA 0.074 58.326 58.200 0.086 0.000 0.920 121 S CB 1.457 64.677 63.200 0.033 0.000 1.083 121 S HN 0.674 nan 8.310 nan 0.000 0.476 122 T N 2.542 117.117 114.554 0.036 0.000 3.014 122 T HA 0.104 4.454 4.350 -0.000 0.000 0.263 122 T C 1.813 176.519 174.700 0.011 0.000 1.078 122 T CA 0.351 62.461 62.100 0.016 0.000 1.135 122 T CB -0.296 68.577 68.868 0.007 0.000 0.895 122 T HN 0.517 nan 8.240 nan 0.000 0.480 123 L N 0.440 121.670 121.223 0.013 0.000 2.093 123 L HA 0.056 4.396 4.340 -0.000 0.000 0.208 123 L C 3.078 179.950 176.870 0.004 0.000 1.085 123 L CA 1.135 55.979 54.840 0.007 0.000 0.755 123 L CB -0.327 41.737 42.059 0.008 0.000 0.904 123 L HN 0.266 nan 8.230 nan 0.000 0.435 124 R N 0.064 120.566 120.500 0.003 0.000 2.082 124 R HA -0.225 4.115 4.340 -0.000 0.000 0.234 124 R C 2.380 178.682 176.300 0.003 0.000 1.136 124 R CA 1.813 57.910 56.100 -0.004 0.000 0.935 124 R CB -0.503 29.789 30.300 -0.014 0.000 0.842 124 R HN 0.369 nan 8.270 nan 0.000 0.430 125 L N 0.444 121.671 121.223 0.008 0.000 2.013 125 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 125 L C 2.528 179.405 176.870 0.011 0.000 1.073 125 L CA 2.123 56.970 54.840 0.011 0.000 0.753 125 L CB -0.550 41.513 42.059 0.008 0.000 0.890 125 L HN 0.408 nan 8.230 nan 0.000 0.432 126 S N -0.431 115.273 115.700 0.007 0.000 2.353 126 S HA -0.311 4.159 4.470 -0.000 0.000 0.222 126 S C 1.990 176.595 174.600 0.008 0.000 1.035 126 S CA 2.082 60.285 58.200 0.006 0.000 1.025 126 S CB -0.238 62.964 63.200 0.003 0.000 0.902 126 S HN 0.397 nan 8.310 nan 0.000 0.440 127 M N 1.402 121.006 119.600 0.006 0.000 2.108 127 M HA -0.126 4.354 4.480 -0.000 0.000 0.261 127 M C 2.230 178.536 176.300 0.009 0.000 1.066 127 M CA 1.765 57.068 55.300 0.004 0.000 1.107 127 M CB -0.475 32.125 32.600 -0.000 0.000 1.356 127 M HN 0.416 nan 8.290 nan 0.000 0.406 128 Q N -0.811 118.997 119.800 0.014 0.000 2.050 128 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 128 Q C 1.980 178.004 176.000 0.041 0.000 0.980 128 Q CA 1.325 57.143 55.803 0.025 0.000 0.840 128 Q CB -0.396 28.363 28.738 0.035 0.000 0.898 128 Q HN 0.340 nan 8.270 nan 0.000 0.424 129 L N 0.594 121.843 121.223 0.044 0.000 2.042 129 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 129 L C 2.536 179.430 176.870 0.040 0.000 1.076 129 L CA 1.812 56.685 54.840 0.056 0.000 0.749 129 L CB -1.384 40.696 42.059 0.035 0.000 0.893 129 L HN 0.194 nan 8.230 nan 0.000 0.432 130 S N -0.382 115.331 115.700 0.022 0.000 2.365 130 S HA -0.227 4.243 4.470 -0.000 0.000 0.221 130 S C 2.138 176.742 174.600 0.007 0.000 1.037 130 S CA 1.746 59.953 58.200 0.012 0.000 1.060 130 S CB -0.361 62.842 63.200 0.005 0.000 0.974 130 S HN 0.352 nan 8.310 nan 0.000 0.427 131 I N 1.271 121.843 120.570 0.003 0.000 2.145 131 I HA -0.198 3.972 4.170 -0.000 0.000 0.244 131 I C 2.352 178.459 176.117 -0.017 0.000 1.075 131 I CA 1.472 62.767 61.300 -0.009 0.000 1.332 131 I CB -0.489 37.505 38.000 -0.011 0.000 1.033 131 I HN 0.244 nan 8.210 nan 0.000 0.410 132 V N 0.898 120.811 119.914 -0.002 0.000 2.407 132 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 132 V C 2.687 178.774 176.094 -0.012 0.000 1.055 132 V CA 1.868 64.157 62.300 -0.019 0.000 1.049 132 V CB -1.126 30.733 31.823 0.059 0.000 0.662 132 V HN 0.515 nan 8.190 nan 0.000 0.455 133 A N 0.754 123.582 122.820 0.013 0.000 1.883 133 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 133 A C 2.438 180.015 177.584 -0.012 0.000 1.186 133 A CA 2.125 54.168 52.037 0.010 0.000 0.624 133 A CB -1.350 17.659 19.000 0.014 0.000 0.822 133 A HN 0.509 nan 8.150 nan 0.000 0.444 134 G N -0.457 108.333 108.800 -0.017 0.000 2.511 134 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.216 134 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.216 134 G C 1.368 176.243 174.900 -0.042 0.000 1.218 134 G CA 1.006 46.091 45.100 -0.025 0.000 0.788 134 G HN 0.473 nan 8.290 nan 0.000 0.560 135 E N 0.074 120.241 120.200 -0.056 0.000 2.114 135 E HA -0.141 4.209 4.350 -0.000 0.000 0.199 135 E C 2.505 179.050 176.600 -0.091 0.000 1.008 135 E CA 0.762 57.114 56.400 -0.081 0.000 0.810 135 E CB -0.424 29.214 29.700 -0.104 0.000 0.739 135 E HN 0.320 nan 8.360 nan 0.000 0.456 136 L N 1.361 122.537 121.223 -0.080 0.000 2.156 136 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 136 L C 2.252 179.092 176.870 -0.050 0.000 1.095 136 L CA 1.506 56.303 54.840 -0.072 0.000 0.770 136 L CB -0.404 41.627 42.059 -0.047 0.000 0.914 136 L HN -0.006 nan 8.230 nan 0.000 0.439 137 K N -0.500 119.877 120.400 -0.038 0.000 1.973 137 K HA -0.176 4.143 4.320 -0.000 0.000 0.210 137 K C 2.252 178.828 176.600 -0.040 0.000 1.045 137 K CA 1.277 57.547 56.287 -0.029 0.000 0.937 137 K CB -0.084 32.404 32.500 -0.020 0.000 0.721 137 K HN 0.156 nan 8.250 nan 0.000 0.438 138 R N 0.163 120.634 120.500 -0.047 0.000 2.113 138 R HA -0.191 4.149 4.340 -0.000 0.000 0.244 138 R C 2.393 178.644 176.300 -0.082 0.000 1.142 138 R CA 1.765 57.831 56.100 -0.056 0.000 0.953 138 R CB -0.513 29.752 30.300 -0.058 0.000 0.860 138 R HN 0.346 nan 8.270 nan 0.000 0.438 139 A N 0.835 123.596 122.820 -0.099 0.000 1.933 139 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 139 A C 2.337 179.856 177.584 -0.108 0.000 1.175 139 A CA 1.741 53.699 52.037 -0.132 0.000 0.628 139 A CB -0.680 18.238 19.000 -0.136 0.000 0.814 139 A HN 0.447 nan 8.150 nan 0.000 0.444 140 A N 0.289 123.070 122.820 -0.065 0.000 1.845 140 A HA -0.186 4.134 4.320 -0.000 0.000 0.215 140 A C 1.826 179.390 177.584 -0.035 0.000 1.195 140 A CA 1.806 53.822 52.037 -0.034 0.000 0.616 140 A CB -0.677 18.314 19.000 -0.015 0.000 0.832 140 A HN 0.492 nan 8.150 nan 0.000 0.443 141 D N 0.262 120.641 120.400 -0.035 0.000 2.087 141 D HA -0.139 4.501 4.640 -0.000 0.000 0.192 141 D C 2.250 178.527 176.300 -0.039 0.000 0.993 141 D CA 1.807 55.791 54.000 -0.026 0.000 0.828 141 D CB -0.741 40.047 40.800 -0.021 0.000 0.968 141 D HN 0.414 nan 8.370 nan 0.000 0.448 142 A N 1.195 123.977 122.820 -0.064 0.000 1.986 142 A HA -0.147 4.173 4.320 -0.000 0.000 0.220 142 A C 2.316 179.805 177.584 -0.158 0.000 1.171 142 A CA 2.490 54.485 52.037 -0.069 0.000 0.640 142 A CB -0.666 18.246 19.000 -0.147 0.000 0.811 142 A HN 0.279 nan 8.150 nan 0.000 0.451 143 A N -0.282 122.398 122.820 -0.233 0.000 1.930 143 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 143 A C 1.899 179.404 177.584 -0.131 0.000 1.175 143 A CA 1.519 53.337 52.037 -0.367 0.000 0.627 143 A CB -0.396 18.546 19.000 -0.097 0.000 0.815 143 A HN 0.655 nan 8.150 nan 0.000 0.443 144 E N -0.175 120.023 120.200 -0.004 0.000 2.299 144 E HA -0.074 4.276 4.350 -0.000 0.000 0.193 144 E C 1.028 177.666 176.600 0.063 0.000 0.998 144 E CA 0.625 57.069 56.400 0.072 0.000 0.851 144 E CB -0.062 29.669 29.700 0.052 0.000 0.795 144 E HN 0.697 nan 8.360 nan 0.000 0.492 145 E N 1.212 121.420 120.200 0.014 0.000 2.438 145 E HA 0.080 4.430 4.350 -0.000 0.000 0.192 145 E C 0.807 177.384 176.600 -0.039 0.000 1.110 145 E CA -0.060 56.337 56.400 -0.004 0.000 0.893 145 E CB -0.022 29.663 29.700 -0.024 0.000 0.990 145 E HN 0.229 nan 8.360 nan 0.000 0.490 146 G N 0.821 109.645 108.800 0.041 0.000 2.649 146 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.413 146 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.413 146 G C 0.344 175.143 174.900 -0.169 0.000 1.335 146 G CA -0.337 44.838 45.100 0.126 0.000 0.917 146 G HN 0.643 nan 8.290 nan 0.000 0.552 147 G N -1.537 107.298 108.800 0.058 0.000 2.336 147 G HA2 0.573 4.533 3.960 -0.000 0.000 0.300 147 G HA3 0.573 4.533 3.960 -0.000 0.000 0.300 147 G C -0.395 174.646 174.900 0.234 0.000 1.375 147 G CA 0.684 45.733 45.100 -0.085 0.000 0.885 147 G HN 1.521 nan 8.290 nan 0.000 0.599 148 D N -0.203 120.312 120.400 0.191 0.000 2.273 148 D HA 0.125 4.765 4.640 -0.000 0.000 0.247 148 D C 0.879 177.403 176.300 0.374 0.000 1.313 148 D CA -0.087 54.050 54.000 0.229 0.000 0.974 148 D CB 0.668 41.573 40.800 0.175 0.000 1.157 148 D HN 0.262 nan 8.370 nan 0.000 0.533 149 E N -0.676 119.699 120.200 0.290 0.000 2.072 149 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 149 E C 1.693 178.520 176.600 0.378 0.000 0.985 149 E CA 0.464 57.053 56.400 0.315 0.000 0.801 149 E CB -0.620 29.185 29.700 0.175 0.000 0.750 149 E HN 0.550 nan 8.360 nan 0.000 0.452 150 F N 0.970 121.050 119.950 0.217 0.000 2.333 150 F HA -0.207 4.319 4.527 -0.000 0.000 0.300 150 F C 2.320 178.256 175.800 0.226 0.000 1.083 150 F CA 1.567 59.694 58.000 0.212 0.000 1.395 150 F CB -0.076 39.011 39.000 0.146 0.000 1.056 150 F HN 0.131 nan 8.300 nan 0.000 0.529 151 H N -1.551 117.625 119.070 0.178 0.000 2.363 151 H HA -0.135 4.421 4.556 -0.000 0.000 0.301 151 H C 1.858 177.110 175.328 -0.126 0.000 1.074 151 H CA 2.378 58.418 56.048 -0.014 0.000 1.354 151 H CB -0.646 29.090 29.762 -0.044 0.000 1.397 151 H HN 0.316 nan 8.280 nan 0.000 0.516 152 W N -0.340 120.947 121.300 -0.022 0.000 2.407 152 W HA -0.070 4.590 4.660 -0.000 0.000 0.305 152 W C 2.666 179.126 176.519 -0.098 0.000 1.196 152 W CA 1.542 58.844 57.345 -0.072 0.000 1.311 152 W CB -0.763 28.745 29.460 0.081 0.000 1.135 152 W HN 0.364 nan 8.180 nan 0.000 0.514 153 H N -0.098 119.042 119.070 0.117 0.000 2.456 153 H HA -0.107 4.449 4.556 -0.000 0.000 0.296 153 H C 2.152 177.417 175.328 -0.106 0.000 1.079 153 H CA 1.947 58.002 56.048 0.011 0.000 1.322 153 H CB 0.143 29.933 29.762 0.048 0.000 1.388 153 H HN -0.113 nan 8.280 nan 0.000 0.538 154 R N -0.470 119.815 120.500 -0.358 0.000 2.195 154 R HA 0.145 4.485 4.340 -0.000 0.000 0.197 154 R C 0.861 176.959 176.300 -0.335 0.000 0.990 154 R CA 0.915 56.745 56.100 -0.450 0.000 1.048 154 R CB 0.229 30.027 30.300 -0.836 0.000 0.997 154 R HN 0.254 nan 8.270 nan 0.000 0.502 155 N N -0.597 117.862 118.700 -0.403 0.000 2.220 155 N HA 0.092 4.832 4.740 -0.000 0.000 0.195 155 N C 0.508 175.792 175.510 -0.377 0.000 1.123 155 N CA 0.526 53.337 53.050 -0.397 0.000 0.874 155 N CB 1.289 39.455 38.487 -0.536 0.000 0.995 155 N HN 0.034 nan 8.380 nan 0.000 0.498 156 V N -0.338 119.373 119.914 -0.338 0.000 3.430 156 V HA 0.026 4.146 4.120 -0.000 0.000 0.211 156 V C 1.650 177.633 176.094 -0.185 0.000 1.173 156 V CA -0.015 62.146 62.300 -0.231 0.000 1.310 156 V CB -0.869 30.870 31.823 -0.140 0.000 1.361 156 V HN -0.021 nan 8.190 nan 0.000 0.512 157 Y N 1.981 122.106 120.300 -0.292 0.000 1.956 157 Y HA -0.393 4.157 4.550 -0.000 0.000 0.258 157 Y C 2.497 178.128 175.900 -0.449 0.000 1.152 157 Y CA 2.811 60.656 58.100 -0.425 0.000 1.093 157 Y CB -0.983 37.114 38.460 -0.606 0.000 0.945 157 Y HN 0.220 nan 8.280 nan 0.000 0.488 158 A N 0.303 122.926 122.820 -0.329 0.000 1.894 158 A HA -0.296 4.024 4.320 -0.000 0.000 0.220 158 A C 0.165 177.554 177.584 -0.325 0.000 1.237 158 A CA 2.926 54.771 52.037 -0.320 0.000 0.660 158 A CB -2.270 16.697 19.000 -0.056 0.000 0.835 158 A HN 0.526 nan 8.150 nan 0.000 0.461 159 P HA -0.132 nan 4.420 nan 0.000 0.215 159 P C 1.531 178.656 177.300 -0.292 0.000 1.153 159 P CA 1.030 64.004 63.100 -0.209 0.000 0.853 159 P CB -0.145 31.445 31.700 -0.183 0.000 0.788 160 L N -0.804 120.194 121.223 -0.374 0.000 1.976 160 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 160 L C 2.519 179.082 176.870 -0.511 0.000 1.071 160 L CA 1.625 56.218 54.840 -0.412 0.000 0.746 160 L CB -0.849 40.972 42.059 -0.396 0.000 0.890 160 L HN -0.116 nan 8.230 nan 0.000 0.432 161 K N -0.355 119.589 120.400 -0.760 0.000 2.097 161 K HA -0.179 4.141 4.320 -0.000 0.000 0.206 161 K C 1.640 177.808 176.600 -0.720 0.000 1.049 161 K CA 1.735 57.469 56.287 -0.921 0.000 0.933 161 K CB -0.135 31.394 32.500 -1.618 0.000 0.717 161 K HN 0.245 nan 8.250 nan 0.000 0.442 162 Y N -1.404 118.732 120.300 -0.273 0.000 2.458 162 Y HA 0.332 4.882 4.550 -0.000 0.000 0.254 162 Y C 2.208 178.014 175.900 -0.157 0.000 1.120 162 Y CA 0.097 58.091 58.100 -0.177 0.000 1.282 162 Y CB 0.328 38.706 38.460 -0.137 0.000 1.109 162 Y HN 0.062 nan 8.280 nan 0.000 0.526 163 S N -1.450 114.195 115.700 -0.092 0.000 2.931 163 S HA 0.087 4.557 4.470 -0.000 0.000 0.251 163 S C 1.785 176.272 174.600 -0.188 0.000 1.078 163 S CA 0.512 58.650 58.200 -0.103 0.000 0.835 163 S CB -0.520 62.625 63.200 -0.092 0.000 0.798 163 S HN 0.007 nan 8.310 nan 0.000 0.495 164 V N 2.847 122.584 119.914 -0.295 0.000 2.239 164 V HA 0.003 4.123 4.120 -0.000 0.000 0.242 164 V C 2.901 178.647 176.094 -0.581 0.000 1.038 164 V CA 1.907 63.917 62.300 -0.483 0.000 1.002 164 V CB -1.306 30.182 31.823 -0.558 0.000 0.641 164 V HN 0.550 nan 8.190 nan 0.000 0.449 165 A N -0.511 122.026 122.820 -0.471 0.000 1.997 165 A HA -0.270 4.050 4.320 -0.000 0.000 0.221 165 A C 2.159 179.646 177.584 -0.162 0.000 1.172 165 A CA 2.027 53.874 52.037 -0.316 0.000 0.645 165 A CB -0.461 18.386 19.000 -0.255 0.000 0.813 165 A HN 0.571 nan 8.150 nan 0.000 0.454 166 E N -0.083 120.029 120.200 -0.147 0.000 2.028 166 E HA -0.094 4.256 4.350 -0.000 0.000 0.190 166 E C 2.019 178.603 176.600 -0.028 0.000 0.984 166 E CA 1.137 57.502 56.400 -0.058 0.000 0.800 166 E CB -0.452 29.225 29.700 -0.040 0.000 0.758 166 E HN 0.741 nan 8.360 nan 0.000 0.448 167 I N 0.664 121.198 120.570 -0.060 0.000 2.454 167 I HA -0.234 3.936 4.170 -0.000 0.000 0.254 167 I C 2.159 178.380 176.117 0.173 0.000 1.156 167 I CA 0.658 61.971 61.300 0.022 0.000 1.433 167 I CB -0.284 37.717 38.000 0.001 0.000 1.082 167 I HN -0.032 nan 8.210 nan 0.000 0.432 168 F N 1.623 121.549 119.950 -0.040 0.000 2.084 168 F HA -0.181 4.346 4.527 -0.000 0.000 0.296 168 F C 2.304 178.086 175.800 -0.030 0.000 1.111 168 F CA 1.204 59.182 58.000 -0.037 0.000 1.224 168 F CB -1.273 37.697 39.000 -0.050 0.000 0.991 168 F HN 0.108 nan 8.300 nan 0.000 0.471 169 D N -0.608 119.896 120.400 0.173 0.000 2.190 169 D HA -0.173 4.467 4.640 -0.000 0.000 0.200 169 D C 2.449 178.783 176.300 0.057 0.000 0.992 169 D CA 1.499 55.547 54.000 0.080 0.000 0.854 169 D CB -0.436 40.390 40.800 0.043 0.000 0.936 169 D HN 0.122 nan 8.370 nan 0.000 0.462 170 S N -0.723 115.015 115.700 0.062 0.000 2.357 170 S HA -0.035 4.435 4.470 -0.000 0.000 0.221 170 S C 2.036 176.663 174.600 0.044 0.000 1.031 170 S CA 0.370 58.595 58.200 0.041 0.000 0.982 170 S CB -0.234 62.985 63.200 0.033 0.000 0.853 170 S HN 0.171 nan 8.310 nan 0.000 0.458 171 I N 1.714 122.323 120.570 0.064 0.000 2.151 171 I HA -0.244 3.926 4.170 -0.000 0.000 0.243 171 I C 2.359 178.496 176.117 0.033 0.000 1.080 171 I CA 1.994 63.322 61.300 0.045 0.000 1.339 171 I CB -0.518 37.506 38.000 0.041 0.000 1.039 171 I HN 0.439 nan 8.210 nan 0.000 0.409 172 D N 0.929 121.347 120.400 0.030 0.000 2.104 172 D HA -0.245 4.395 4.640 -0.000 0.000 0.194 172 D C 2.082 178.394 176.300 0.020 0.000 0.994 172 D CA 1.370 55.381 54.000 0.018 0.000 0.830 172 D CB -0.096 40.706 40.800 0.004 0.000 0.959 172 D HN 0.166 nan 8.370 nan 0.000 0.452 173 L N 0.270 121.504 121.223 0.018 0.000 2.012 173 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 173 L C 2.370 179.259 176.870 0.031 0.000 1.073 173 L CA 2.013 56.862 54.840 0.015 0.000 0.748 173 L CB -1.050 41.017 42.059 0.014 0.000 0.891 173 L HN 0.081 nan 8.230 nan 0.000 0.431 174 T N -0.803 113.772 114.554 0.034 0.000 2.699 174 T HA -0.254 4.096 4.350 -0.000 0.000 0.268 174 T C 1.815 176.554 174.700 0.064 0.000 1.036 174 T CA 1.765 63.891 62.100 0.043 0.000 1.147 174 T CB -0.191 68.697 68.868 0.034 0.000 0.862 174 T HN 0.473 nan 8.240 nan 0.000 0.446 175 Q N 0.490 120.335 119.800 0.076 0.000 2.002 175 Q HA -0.108 4.232 4.340 -0.000 0.000 0.204 175 Q C 2.689 178.771 176.000 0.136 0.000 0.988 175 Q CA 1.369 57.251 55.803 0.131 0.000 0.843 175 Q CB -0.196 28.657 28.738 0.191 0.000 0.908 175 Q HN 0.485 nan 8.270 nan 0.000 0.420 176 R N 0.110 120.653 120.500 0.072 0.000 2.139 176 R HA -0.177 4.163 4.340 -0.000 0.000 0.243 176 R C 2.220 178.557 176.300 0.062 0.000 1.145 176 R CA 0.900 57.019 56.100 0.031 0.000 0.976 176 R CB -0.367 29.915 30.300 -0.030 0.000 0.866 176 R HN 0.170 nan 8.270 nan 0.000 0.449 177 L N 0.387 121.652 121.223 0.071 0.000 2.027 177 L HA -0.107 4.233 4.340 -0.000 0.000 0.206 177 L C 2.426 179.347 176.870 0.087 0.000 1.074 177 L CA 1.495 56.386 54.840 0.085 0.000 0.745 177 L CB -0.423 41.685 42.059 0.082 0.000 0.898 177 L HN 0.084 nan 8.230 nan 0.000 0.433 178 M N -0.726 118.925 119.600 0.085 0.000 2.267 178 M HA -0.211 4.269 4.480 -0.000 0.000 0.263 178 M C 1.608 177.940 176.300 0.053 0.000 1.063 178 M CA 1.563 56.897 55.300 0.057 0.000 1.090 178 M CB -0.559 32.070 32.600 0.047 0.000 1.392 178 M HN 0.209 nan 8.290 nan 0.000 0.422 179 D N 0.083 120.547 120.400 0.107 0.000 2.144 179 D HA -0.136 4.504 4.640 -0.000 0.000 0.200 179 D C 1.815 178.161 176.300 0.077 0.000 0.978 179 D CA 1.248 55.328 54.000 0.132 0.000 0.833 179 D CB -0.171 40.722 40.800 0.155 0.000 0.961 179 D HN 0.563 nan 8.370 nan 0.000 0.470 180 E N 0.385 120.625 120.200 0.067 0.000 2.285 180 E HA -0.127 4.223 4.350 -0.000 0.000 0.194 180 E C 1.942 178.561 176.600 0.032 0.000 0.997 180 E CA 0.211 56.647 56.400 0.060 0.000 0.845 180 E CB 0.068 29.821 29.700 0.089 0.000 0.782 180 E HN 0.383 nan 8.360 nan 0.000 0.491 181 Q N 0.996 120.803 119.800 0.012 0.000 2.083 181 Q HA -0.181 4.159 4.340 -0.000 0.000 0.198 181 Q C 2.114 178.082 176.000 -0.055 0.000 0.969 181 Q CA 1.063 56.847 55.803 -0.032 0.000 0.838 181 Q CB 0.151 28.850 28.738 -0.066 0.000 0.900 181 Q HN 0.258 nan 8.270 nan 0.000 0.436 182 Q N -0.280 119.477 119.800 -0.072 0.000 2.045 182 Q HA -0.228 4.112 4.340 -0.000 0.000 0.206 182 Q C 2.257 178.275 176.000 0.029 0.000 0.991 182 Q CA 1.530 57.277 55.803 -0.094 0.000 0.851 182 Q CB 0.019 28.714 28.738 -0.071 0.000 0.911 182 Q HN 0.354 nan 8.270 nan 0.000 0.418 183 Q N 0.026 119.843 119.800 0.027 0.000 2.181 183 Q HA -0.221 4.119 4.340 -0.000 0.000 0.205 183 Q C 1.971 177.981 176.000 0.016 0.000 0.980 183 Q CA 1.401 57.213 55.803 0.016 0.000 0.862 183 Q CB -0.022 28.730 28.738 0.023 0.000 0.905 183 Q HN 0.288 nan 8.270 nan 0.000 0.429 184 Q N -0.154 119.657 119.800 0.018 0.000 2.079 184 Q HA -0.071 4.269 4.340 -0.000 0.000 0.200 184 Q C 1.985 178.004 176.000 0.032 0.000 0.974 184 Q CA 1.185 56.999 55.803 0.018 0.000 0.840 184 Q CB -0.132 28.608 28.738 0.003 0.000 0.898 184 Q HN 0.168 nan 8.270 nan 0.000 0.430 185 V N 0.658 120.599 119.914 0.045 0.000 2.427 185 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 185 V C 2.098 178.292 176.094 0.167 0.000 1.051 185 V CA 1.946 64.308 62.300 0.105 0.000 1.048 185 V CB -0.457 31.445 31.823 0.131 0.000 0.666 185 V HN 0.344 nan 8.190 nan 0.000 0.456 186 K N -0.236 120.242 120.400 0.130 0.000 2.032 186 K HA -0.210 4.110 4.320 -0.000 0.000 0.209 186 K C 1.996 178.638 176.600 0.069 0.000 1.048 186 K CA 1.801 58.114 56.287 0.043 0.000 0.927 186 K CB -0.292 32.070 32.500 -0.229 0.000 0.712 186 K HN 0.452 nan 8.250 nan 0.000 0.441 187 D N 0.895 121.319 120.400 0.041 0.000 2.117 187 D HA -0.139 4.501 4.640 -0.000 0.000 0.197 187 D C 1.501 177.832 176.300 0.052 0.000 0.987 187 D CA 1.091 55.115 54.000 0.040 0.000 0.829 187 D CB -0.095 40.724 40.800 0.031 0.000 0.961 187 D HN 0.163 nan 8.370 nan 0.000 0.460 188 D N 0.718 121.153 120.400 0.059 0.000 2.104 188 D HA -0.112 4.528 4.640 -0.000 0.000 0.194 188 D C 2.324 178.664 176.300 0.065 0.000 0.994 188 D CA 0.460 54.494 54.000 0.057 0.000 0.830 188 D CB -0.317 40.514 40.800 0.053 0.000 0.959 188 D HN 0.300 nan 8.370 nan 0.000 0.452 189 I N 1.184 121.809 120.570 0.091 0.000 2.264 189 I HA -0.268 3.902 4.170 -0.000 0.000 0.248 189 I C 2.478 178.622 176.117 0.045 0.000 1.111 189 I CA 0.927 62.274 61.300 0.079 0.000 1.382 189 I CB -0.210 37.868 38.000 0.130 0.000 1.060 189 I HN -0.072 nan 8.210 nan 0.000 0.418 190 A N 0.276 123.126 122.820 0.051 0.000 1.858 190 A HA -0.234 4.086 4.320 -0.000 0.000 0.216 190 A C 2.278 179.886 177.584 0.040 0.000 1.190 190 A CA 1.448 53.497 52.037 0.019 0.000 0.617 190 A CB -0.607 18.405 19.000 0.021 0.000 0.827 190 A HN 0.431 nan 8.150 nan 0.000 0.443 191 Q N -0.667 119.164 119.800 0.051 0.000 2.119 191 Q HA -0.034 4.306 4.340 -0.000 0.000 0.201 191 Q C 2.163 178.207 176.000 0.072 0.000 0.972 191 Q CA 0.953 56.793 55.803 0.063 0.000 0.847 191 Q CB -0.265 28.505 28.738 0.053 0.000 0.903 191 Q HN 0.661 nan 8.270 nan 0.000 0.433 192 L N 0.531 121.791 121.223 0.061 0.000 2.013 192 L HA -0.248 4.092 4.340 -0.000 0.000 0.212 192 L C 2.313 179.232 176.870 0.081 0.000 1.073 192 L CA 1.225 56.103 54.840 0.062 0.000 0.753 192 L CB -0.320 41.768 42.059 0.048 0.000 0.890 192 L HN 0.289 nan 8.230 nan 0.000 0.432 193 L N -0.807 120.459 121.223 0.071 0.000 2.141 193 L HA -0.208 4.132 4.340 -0.000 0.000 0.209 193 L C 1.962 178.968 176.870 0.226 0.000 1.094 193 L CA 1.055 55.948 54.840 0.089 0.000 0.763 193 L CB -0.517 41.555 42.059 0.022 0.000 0.908 193 L HN 0.335 nan 8.230 nan 0.000 0.437 194 N N -0.467 118.353 118.700 0.200 0.000 2.550 194 N HA -0.122 4.617 4.740 -0.000 0.000 0.186 194 N C 1.546 177.186 175.510 0.216 0.000 1.110 194 N CA 0.777 53.976 53.050 0.249 0.000 0.912 194 N CB 0.293 38.877 38.487 0.161 0.000 0.968 194 N HN 0.107 nan 8.380 nan 0.000 0.448 195 K N -0.738 119.772 120.400 0.184 0.000 2.344 195 K HA 0.185 4.505 4.320 -0.000 0.000 0.200 195 K C 0.180 176.874 176.600 0.158 0.000 1.132 195 K CA 0.587 56.959 56.287 0.141 0.000 0.935 195 K CB 0.350 32.907 32.500 0.096 0.000 1.089 195 K HN 0.145 nan 8.250 nan 0.000 0.496 196 D N -0.793 119.713 120.400 0.177 0.000 2.433 196 D HA -0.015 4.625 4.640 -0.000 0.000 0.211 196 D C 0.746 177.214 176.300 0.280 0.000 1.114 196 D CA -0.292 53.814 54.000 0.176 0.000 0.837 196 D CB 0.677 41.545 40.800 0.114 0.000 0.984 196 D HN 0.167 nan 8.370 nan 0.000 0.505 197 W N 2.556 123.888 121.300 0.053 0.000 2.259 197 W HA -0.478 4.182 4.660 -0.000 0.000 0.293 197 W C 1.975 178.522 176.519 0.047 0.000 1.351 197 W CA 2.543 59.923 57.345 0.059 0.000 1.295 197 W CB -1.036 28.451 29.460 0.044 0.000 0.892 197 W HN 0.130 nan 8.180 nan 0.000 0.520 198 R N 1.529 122.106 120.500 0.128 0.000 2.200 198 R HA 0.066 4.406 4.340 -0.000 0.000 0.234 198 R C 2.067 178.388 176.300 0.035 0.000 1.127 198 R CA 2.284 58.383 56.100 -0.003 0.000 0.989 198 R CB -1.030 29.327 30.300 0.096 0.000 0.869 198 R HN 0.320 nan 8.270 nan 0.000 0.459 199 A N 1.640 124.515 122.820 0.092 0.000 1.902 199 A HA 0.010 4.330 4.320 -0.000 0.000 0.217 199 A C 2.505 180.114 177.584 0.043 0.000 1.181 199 A CA 1.465 53.543 52.037 0.068 0.000 0.623 199 A CB -0.799 18.252 19.000 0.085 0.000 0.818 199 A HN 0.540 nan 8.150 nan 0.000 0.443 200 A N -0.164 122.682 122.820 0.044 0.000 2.172 200 A HA 0.034 4.354 4.320 -0.000 0.000 0.216 200 A C 1.888 179.475 177.584 0.004 0.000 1.154 200 A CA 1.030 53.084 52.037 0.028 0.000 0.701 200 A CB -0.761 18.262 19.000 0.038 0.000 0.789 200 A HN 0.534 nan 8.150 nan 0.000 0.465 201 I N 0.933 121.493 120.570 -0.017 0.000 2.229 201 I HA -0.375 3.795 4.170 -0.000 0.000 0.250 201 I C 2.861 178.978 176.117 0.000 0.000 1.096 201 I CA 1.737 63.021 61.300 -0.026 0.000 1.358 201 I CB -0.480 37.498 38.000 -0.037 0.000 1.047 201 I HN 0.557 nan 8.210 nan 0.000 0.422 202 S N 0.017 115.723 115.700 0.010 0.000 2.338 202 S HA -0.152 4.318 4.470 -0.000 0.000 0.218 202 S C 2.117 176.732 174.600 0.023 0.000 1.032 202 S CA 1.364 59.575 58.200 0.018 0.000 0.999 202 S CB -0.691 62.519 63.200 0.018 0.000 0.905 202 S HN 0.354 nan 8.310 nan 0.000 0.439 203 S N 1.276 116.991 115.700 0.024 0.000 2.359 203 S HA -0.123 4.347 4.470 -0.000 0.000 0.224 203 S C 2.197 176.817 174.600 0.034 0.000 1.035 203 S CA 1.306 59.523 58.200 0.028 0.000 1.018 203 S CB -1.014 62.203 63.200 0.029 0.000 0.876 203 S HN 0.705 nan 8.310 nan 0.000 0.448 204 C N 1.717 121.032 119.300 0.024 0.000 2.413 204 C HA -0.106 4.354 4.460 -0.000 0.000 0.277 204 C C 2.612 177.620 174.990 0.031 0.000 1.228 204 C CA 0.674 59.704 59.018 0.020 0.000 1.731 204 C CB -1.380 26.344 27.740 -0.026 0.000 2.042 204 C HN 0.635 nan 8.230 nan 0.000 0.468 205 E N 0.124 120.342 120.200 0.030 0.000 2.171 205 E HA -0.250 4.100 4.350 -0.000 0.000 0.197 205 E C 1.924 178.573 176.600 0.081 0.000 0.997 205 E CA 1.050 57.491 56.400 0.068 0.000 0.810 205 E CB -0.241 29.513 29.700 0.090 0.000 0.738 205 E HN 0.527 nan 8.360 nan 0.000 0.467 206 L N 0.463 121.724 121.223 0.063 0.000 2.072 206 L HA -0.101 4.239 4.340 -0.000 0.000 0.205 206 L C 1.993 178.907 176.870 0.074 0.000 1.079 206 L CA 1.342 56.217 54.840 0.059 0.000 0.752 206 L CB -0.119 41.964 42.059 0.039 0.000 0.906 206 L HN 0.099 nan 8.230 nan 0.000 0.436 207 L N -1.531 119.744 121.223 0.085 0.000 2.141 207 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 207 L C 2.376 179.370 176.870 0.206 0.000 1.094 207 L CA 0.567 55.473 54.840 0.111 0.000 0.763 207 L CB -0.513 41.616 42.059 0.118 0.000 0.908 207 L HN 0.294 nan 8.230 nan 0.000 0.437 208 L N -0.617 120.750 121.223 0.241 0.000 1.988 208 L HA -0.202 4.138 4.340 -0.000 0.000 0.207 208 L C 2.850 179.942 176.870 0.371 0.000 1.071 208 L CA 1.975 57.046 54.840 0.384 0.000 0.744 208 L CB -0.716 41.433 42.059 0.150 0.000 0.893 208 L HN 0.201 nan 8.230 nan 0.000 0.433 209 S N -1.166 114.659 115.700 0.208 0.000 2.383 209 S HA -0.270 4.200 4.470 -0.000 0.000 0.229 209 S C 2.045 176.705 174.600 0.100 0.000 1.030 209 S CA 1.781 60.071 58.200 0.151 0.000 1.002 209 S CB -0.263 62.995 63.200 0.097 0.000 0.829 209 S HN 0.531 nan 8.310 nan 0.000 0.467 210 E N -0.247 119.995 120.200 0.070 0.000 2.072 210 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 210 E C 2.173 178.734 176.600 -0.064 0.000 0.985 210 E CA 1.589 57.991 56.400 0.003 0.000 0.801 210 E CB -0.207 29.489 29.700 -0.007 0.000 0.750 210 E HN 0.814 nan 8.360 nan 0.000 0.452 211 T N -2.344 112.143 114.554 -0.112 0.000 2.985 211 T HA 0.012 4.362 4.350 -0.000 0.000 0.266 211 T C 2.054 176.514 174.700 -0.399 0.000 1.076 211 T CA 1.153 63.037 62.100 -0.360 0.000 1.135 211 T CB -0.081 68.348 68.868 -0.731 0.000 0.890 211 T HN -0.068 nan 8.240 nan 0.000 0.480 212 S N 1.231 116.824 115.700 -0.179 0.000 2.368 212 S HA 0.081 4.551 4.470 -0.000 0.000 0.225 212 S C 2.353 176.921 174.600 -0.054 0.000 1.030 212 S CA 1.149 59.323 58.200 -0.044 0.000 0.999 212 S CB -1.040 62.279 63.200 0.197 0.000 0.844 212 S HN 0.779 nan 8.310 nan 0.000 0.459 213 G N 1.021 109.799 108.800 -0.038 0.000 2.418 213 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.217 213 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.217 213 G C 1.476 176.337 174.900 -0.066 0.000 1.158 213 G CA 1.473 46.552 45.100 -0.035 0.000 0.771 213 G HN 0.464 nan 8.290 nan 0.000 0.545 214 T N 1.454 115.946 114.554 -0.103 0.000 2.614 214 T HA -0.063 4.287 4.350 -0.000 0.000 0.263 214 T C 2.391 177.018 174.700 -0.122 0.000 1.055 214 T CA 0.992 63.025 62.100 -0.112 0.000 1.162 214 T CB -0.372 68.407 68.868 -0.149 0.000 0.863 214 T HN 0.119 nan 8.240 nan 0.000 0.414 215 L N 0.576 121.691 121.223 -0.180 0.000 2.189 215 L HA -0.168 4.172 4.340 -0.000 0.000 0.214 215 L C 2.757 179.557 176.870 -0.116 0.000 1.097 215 L CA 1.134 55.870 54.840 -0.173 0.000 0.764 215 L CB -0.345 41.573 42.059 -0.235 0.000 0.900 215 L HN 0.131 nan 8.230 nan 0.000 0.436 216 R N 0.479 120.927 120.500 -0.087 0.000 2.062 216 R HA -0.108 4.232 4.340 -0.000 0.000 0.226 216 R C 2.075 178.345 176.300 -0.050 0.000 1.125 216 R CA 1.335 57.401 56.100 -0.057 0.000 0.966 216 R CB -0.201 30.078 30.300 -0.035 0.000 0.861 216 R HN 0.342 nan 8.270 nan 0.000 0.433 217 E N 0.377 120.549 120.200 -0.046 0.000 2.085 217 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 217 E C 2.042 178.620 176.600 -0.037 0.000 0.994 217 E CA 1.596 57.975 56.400 -0.035 0.000 0.801 217 E CB -0.282 29.400 29.700 -0.029 0.000 0.743 217 E HN 0.295 nan 8.360 nan 0.000 0.453 218 L N 0.859 122.054 121.223 -0.047 0.000 2.012 218 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 218 L C 2.773 179.612 176.870 -0.052 0.000 1.073 218 L CA 1.050 55.863 54.840 -0.046 0.000 0.748 218 L CB -0.367 41.659 42.059 -0.055 0.000 0.891 218 L HN 0.158 nan 8.230 nan 0.000 0.431 219 Q N -0.176 119.584 119.800 -0.066 0.000 2.170 219 Q HA -0.191 4.149 4.340 -0.000 0.000 0.203 219 Q C 1.772 177.742 176.000 -0.050 0.000 0.976 219 Q CA 1.370 57.132 55.803 -0.068 0.000 0.858 219 Q CB -0.239 28.450 28.738 -0.082 0.000 0.907 219 Q HN 0.477 nan 8.270 nan 0.000 0.433 220 D N -0.631 119.744 120.400 -0.041 0.000 2.088 220 D HA -0.120 4.520 4.640 -0.000 0.000 0.191 220 D C 1.803 178.087 176.300 -0.028 0.000 0.992 220 D CA 1.998 55.980 54.000 -0.031 0.000 0.831 220 D CB -0.389 40.397 40.800 -0.025 0.000 0.973 220 D HN 0.229 nan 8.370 nan 0.000 0.447 221 T N 1.520 116.059 114.554 -0.026 0.000 2.624 221 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 221 T C 2.266 176.951 174.700 -0.025 0.000 1.041 221 T CA 1.010 63.098 62.100 -0.021 0.000 1.159 221 T CB -0.574 68.284 68.868 -0.017 0.000 0.863 221 T HN 0.112 nan 8.240 nan 0.000 0.434 222 L N 0.508 121.710 121.223 -0.035 0.000 2.083 222 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 222 L C 2.751 179.594 176.870 -0.045 0.000 1.083 222 L CA 1.474 56.286 54.840 -0.047 0.000 0.752 222 L CB -0.539 41.484 42.059 -0.059 0.000 0.899 222 L HN 0.358 nan 8.230 nan 0.000 0.433 223 E N -0.165 120.012 120.200 -0.039 0.000 2.107 223 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 223 E C 2.347 178.933 176.600 -0.023 0.000 0.982 223 E CA 0.891 57.272 56.400 -0.033 0.000 0.809 223 E CB -0.178 29.503 29.700 -0.031 0.000 0.756 223 E HN 0.481 nan 8.360 nan 0.000 0.459 224 A N 1.380 124.188 122.820 -0.020 0.000 1.940 224 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 224 A C 2.273 179.852 177.584 -0.009 0.000 1.176 224 A CA 1.911 53.940 52.037 -0.013 0.000 0.631 224 A CB -0.373 18.621 19.000 -0.011 0.000 0.814 224 A HN 0.290 nan 8.150 nan 0.000 0.446 225 A N -1.414 121.399 122.820 -0.010 0.000 2.085 225 A HA 0.412 4.732 4.320 -0.000 0.000 0.208 225 A C 2.287 179.869 177.584 -0.005 0.000 1.191 225 A CA 1.180 53.215 52.037 -0.002 0.000 0.799 225 A CB -1.059 17.944 19.000 0.005 0.000 0.877 225 A HN 0.744 nan 8.150 nan 0.000 0.473 226 G N 0.698 109.485 108.800 -0.022 0.000 2.606 226 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.221 226 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.221 226 G C 1.014 175.904 174.900 -0.016 0.000 1.152 226 G CA 1.811 46.891 45.100 -0.033 0.000 0.765 226 G HN 0.524 nan 8.290 nan 0.000 0.595 227 D N -0.422 119.973 120.400 -0.008 0.000 2.240 227 D HA 0.106 4.746 4.640 -0.000 0.000 0.206 227 D C 2.529 178.834 176.300 0.008 0.000 0.963 227 D CA 0.536 54.536 54.000 -0.000 0.000 0.863 227 D CB 0.056 40.855 40.800 -0.002 0.000 0.973 227 D HN 0.283 nan 8.370 nan 0.000 0.501 228 K N 0.150 120.555 120.400 0.009 0.000 2.032 228 K HA -0.126 4.194 4.320 -0.000 0.000 0.209 228 K C 1.671 178.284 176.600 0.021 0.000 1.048 228 K CA 0.747 57.041 56.287 0.012 0.000 0.927 228 K CB -0.099 32.407 32.500 0.010 0.000 0.712 228 K HN 0.035 nan 8.250 nan 0.000 0.441 229 L N 1.295 122.536 121.223 0.030 0.000 1.955 229 L HA -0.223 4.117 4.340 -0.000 0.000 0.213 229 L C 2.589 179.491 176.870 0.054 0.000 1.072 229 L CA 1.719 56.592 54.840 0.055 0.000 0.755 229 L CB -0.904 41.208 42.059 0.088 0.000 0.888 229 L HN 0.127 nan 8.230 nan 0.000 0.432 230 Q N -0.588 119.237 119.800 0.042 0.000 2.268 230 Q HA -0.226 4.114 4.340 -0.000 0.000 0.210 230 Q C 2.089 178.109 176.000 0.033 0.000 0.988 230 Q CA 1.927 57.751 55.803 0.035 0.000 0.883 230 Q CB -0.314 28.431 28.738 0.012 0.000 0.911 230 Q HN 0.508 nan 8.270 nan 0.000 0.430 231 A N 0.109 122.945 122.820 0.027 0.000 1.898 231 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 231 A C 1.883 179.483 177.584 0.027 0.000 1.181 231 A CA 1.560 53.611 52.037 0.024 0.000 0.620 231 A CB -0.578 18.433 19.000 0.018 0.000 0.819 231 A HN 0.458 nan 8.150 nan 0.000 0.442 232 N N 0.336 119.052 118.700 0.025 0.000 2.142 232 N HA -0.068 4.672 4.740 -0.000 0.000 0.186 232 N C 1.659 177.185 175.510 0.026 0.000 1.023 232 N CA 1.237 54.300 53.050 0.021 0.000 0.852 232 N CB -0.528 37.965 38.487 0.011 0.000 0.998 232 N HN 0.485 nan 8.380 nan 0.000 0.424 233 L N 0.415 121.658 121.223 0.034 0.000 2.189 233 L HA -0.165 4.175 4.340 -0.000 0.000 0.214 233 L C 2.161 179.062 176.870 0.052 0.000 1.097 233 L CA 0.530 55.395 54.840 0.040 0.000 0.764 233 L CB -0.295 41.797 42.059 0.055 0.000 0.900 233 L HN 0.140 nan 8.230 nan 0.000 0.436 234 L N -0.103 121.149 121.223 0.049 0.000 2.068 234 L HA -0.108 4.232 4.340 -0.000 0.000 0.204 234 L C 2.690 179.592 176.870 0.053 0.000 1.076 234 L CA 1.558 56.429 54.840 0.053 0.000 0.753 234 L CB -0.485 41.600 42.059 0.044 0.000 0.910 234 L HN 0.058 nan 8.230 nan 0.000 0.439 235 R N -0.518 120.009 120.500 0.044 0.000 2.103 235 R HA -0.179 4.161 4.340 -0.000 0.000 0.242 235 R C 2.242 178.581 176.300 0.064 0.000 1.142 235 R CA 2.009 58.136 56.100 0.045 0.000 0.960 235 R CB -0.559 29.760 30.300 0.033 0.000 0.858 235 R HN 0.397 nan 8.270 nan 0.000 0.439 236 I N 0.420 121.030 120.570 0.067 0.000 2.202 236 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 236 I C 2.697 178.887 176.117 0.122 0.000 1.091 236 I CA 1.152 62.513 61.300 0.101 0.000 1.368 236 I CB -0.347 37.697 38.000 0.073 0.000 1.058 236 I HN 0.261 nan 8.210 nan 0.000 0.410 237 Q N 0.749 120.606 119.800 0.095 0.000 2.443 237 Q HA -0.225 4.115 4.340 -0.000 0.000 0.213 237 Q C 1.136 177.185 176.000 0.082 0.000 0.982 237 Q CA 1.445 57.305 55.803 0.096 0.000 0.894 237 Q CB 0.121 28.915 28.738 0.093 0.000 0.947 237 Q HN 0.520 nan 8.270 nan 0.000 0.480 238 D N -0.313 120.134 120.400 0.078 0.000 2.338 238 D HA 0.033 4.673 4.640 -0.000 0.000 0.224 238 D C 1.513 177.852 176.300 0.064 0.000 0.967 238 D CA 0.944 54.980 54.000 0.059 0.000 0.896 238 D CB -0.211 40.618 40.800 0.049 0.000 1.028 238 D HN 0.306 nan 8.370 nan 0.000 0.493 239 A N 0.576 123.464 122.820 0.114 0.000 2.234 239 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 239 A C 1.994 179.671 177.584 0.154 0.000 1.167 239 A CA 1.367 53.508 52.037 0.175 0.000 0.698 239 A CB -0.525 18.657 19.000 0.303 0.000 0.779 239 A HN 0.148 nan 8.150 nan 0.000 0.475 240 T N -0.612 113.993 114.554 0.085 0.000 3.014 240 T HA 0.067 4.417 4.350 -0.000 0.000 0.250 240 T C 1.837 176.512 174.700 -0.042 0.000 1.060 240 T CA 0.371 62.465 62.100 -0.010 0.000 1.040 240 T CB -0.097 68.786 68.868 0.025 0.000 0.971 240 T HN 0.330 nan 8.240 nan 0.000 0.497 241 M N 1.607 121.197 119.600 -0.016 0.000 2.144 241 M HA -0.109 4.371 4.480 -0.000 0.000 0.260 241 M C 2.211 178.475 176.300 -0.061 0.000 1.067 241 M CA 1.582 56.869 55.300 -0.021 0.000 1.095 241 M CB -1.579 31.016 32.600 -0.008 0.000 1.365 241 M HN 0.260 nan 8.290 nan 0.000 0.406 242 T N -0.573 113.904 114.554 -0.128 0.000 2.612 242 T HA -0.082 4.268 4.350 -0.000 0.000 0.251 242 T C 0.921 175.498 174.700 -0.206 0.000 1.090 242 T CA 0.907 62.876 62.100 -0.219 0.000 1.198 242 T CB -0.603 68.016 68.868 -0.416 0.000 0.878 242 T HN 0.352 nan 8.240 nan 0.000 0.401 243 H N 2.687 121.702 119.070 -0.091 0.000 3.220 243 H HA 0.200 4.756 4.556 -0.000 0.000 0.225 243 H C 1.001 176.194 175.328 -0.225 0.000 1.869 243 H CA -0.508 55.432 56.048 -0.181 0.000 1.428 243 H CB -0.718 28.852 29.762 -0.321 0.000 1.792 243 H HN 0.378 nan 8.280 nan 0.000 0.595 244 D N 1.356 121.712 120.400 -0.073 0.000 2.269 244 D HA -0.165 4.475 4.640 -0.000 0.000 0.191 244 D C 0.084 176.195 176.300 -0.314 0.000 1.007 244 D CA 1.374 55.314 54.000 -0.099 0.000 0.855 244 D CB 0.126 40.919 40.800 -0.012 0.000 0.979 244 D HN 0.523 nan 8.370 nan 0.000 0.452 245 D N 0.637 120.853 120.400 -0.308 0.000 2.619 245 D HA 0.036 4.676 4.640 -0.000 0.000 0.238 245 D C 0.261 176.253 176.300 -0.513 0.000 1.158 245 D CA 0.275 53.975 54.000 -0.500 0.000 1.251 245 D CB 0.037 40.713 40.800 -0.206 0.000 1.134 245 D HN 0.091 nan 8.370 nan 0.000 0.487 246 L N 1.501 122.335 121.223 -0.647 0.000 2.512 246 L HA 0.019 4.359 4.340 -0.000 0.000 0.291 246 L C 0.628 177.456 176.870 -0.069 0.000 1.360 246 L CA -0.279 54.402 54.840 -0.266 0.000 0.655 246 L CB 0.062 41.931 42.059 -0.316 0.000 0.968 246 L HN 0.152 nan 8.230 nan 0.000 0.517 247 H N 0.338 119.481 119.070 0.122 0.000 2.389 247 H HA -0.086 4.470 4.556 -0.000 0.000 0.299 247 H C 1.792 177.305 175.328 0.308 0.000 1.081 247 H CA 2.150 58.287 56.048 0.149 0.000 1.345 247 H CB -0.379 29.414 29.762 0.051 0.000 1.393 247 H HN 0.725 nan 8.280 nan 0.000 0.520 248 F N 0.399 120.414 119.950 0.109 0.000 2.307 248 F HA -0.057 4.470 4.527 -0.000 0.000 0.301 248 F C 1.740 177.683 175.800 0.238 0.000 1.076 248 F CA 0.253 58.335 58.000 0.137 0.000 1.383 248 F CB -0.555 38.458 39.000 0.022 0.000 1.055 248 F HN -0.152 nan 8.300 nan 0.000 0.526 249 V N 0.174 120.223 119.914 0.225 0.000 3.506 249 V HA -0.100 4.019 4.120 -0.000 0.000 0.263 249 V C 1.625 177.795 176.094 0.127 0.000 1.203 249 V CA 1.326 63.659 62.300 0.054 0.000 1.133 249 V CB -0.213 31.631 31.823 0.035 0.000 0.802 249 V HN 0.280 nan 8.190 nan 0.000 0.459 250 D N 0.253 120.761 120.400 0.180 0.000 2.197 250 D HA -0.032 4.608 4.640 -0.000 0.000 0.212 250 D C 2.331 178.741 176.300 0.185 0.000 0.963 250 D CA 0.577 54.676 54.000 0.164 0.000 0.864 250 D CB 0.133 41.035 40.800 0.170 0.000 1.009 250 D HN 0.082 nan 8.370 nan 0.000 0.479 251 R N 0.619 121.238 120.500 0.199 0.000 2.193 251 R HA -0.027 4.313 4.340 -0.000 0.000 0.229 251 R C 2.244 178.674 176.300 0.215 0.000 1.110 251 R CA 0.124 56.353 56.100 0.215 0.000 0.988 251 R CB -0.811 29.599 30.300 0.184 0.000 0.871 251 R HN 0.329 nan 8.270 nan 0.000 0.458 252 L N 0.069 121.376 121.223 0.140 0.000 2.095 252 L HA -0.074 4.266 4.340 -0.000 0.000 0.204 252 L C 1.965 178.851 176.870 0.027 0.000 1.080 252 L CA 0.798 55.656 54.840 0.030 0.000 0.759 252 L CB -0.082 41.919 42.059 -0.097 0.000 0.914 252 L HN -0.096 nan 8.230 nan 0.000 0.439 253 V N -0.250 119.703 119.914 0.066 0.000 2.594 253 V HA -0.306 3.814 4.120 -0.000 0.000 0.253 253 V C 2.136 178.301 176.094 0.119 0.000 1.069 253 V CA 1.670 64.011 62.300 0.070 0.000 1.082 253 V CB -0.628 31.251 31.823 0.092 0.000 0.680 253 V HN 0.425 nan 8.190 nan 0.000 0.469 254 F N 1.840 121.810 119.950 0.033 0.000 2.098 254 F HA -0.117 4.410 4.527 -0.000 0.000 0.294 254 F C 1.983 177.806 175.800 0.039 0.000 1.107 254 F CA 2.080 60.102 58.000 0.037 0.000 1.234 254 F CB -0.436 38.586 39.000 0.038 0.000 1.002 254 F HN 0.243 nan 8.300 nan 0.000 0.472 255 D N 0.507 120.826 120.400 -0.136 0.000 2.117 255 D HA -0.157 4.483 4.640 -0.000 0.000 0.198 255 D C 2.410 178.638 176.300 -0.121 0.000 0.982 255 D CA 1.458 55.337 54.000 -0.202 0.000 0.828 255 D CB -0.421 40.366 40.800 -0.022 0.000 0.967 255 D HN 0.293 nan 8.370 nan 0.000 0.464 256 L N 0.341 121.551 121.223 -0.021 0.000 2.079 256 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 256 L C 2.374 179.332 176.870 0.145 0.000 1.081 256 L CA 1.305 56.224 54.840 0.131 0.000 0.752 256 L CB -0.316 41.772 42.059 0.048 0.000 0.896 256 L HN 0.116 nan 8.230 nan 0.000 0.433 257 Q N -0.906 118.882 119.800 -0.022 0.000 2.020 257 Q HA -0.146 4.194 4.340 -0.000 0.000 0.198 257 Q C 2.436 178.341 176.000 -0.159 0.000 0.974 257 Q CA 1.783 57.546 55.803 -0.066 0.000 0.829 257 Q CB -0.039 28.651 28.738 -0.080 0.000 0.894 257 Q HN 0.402 nan 8.270 nan 0.000 0.433 258 S N 1.028 116.541 115.700 -0.311 0.000 2.370 258 S HA -0.213 4.257 4.470 -0.000 0.000 0.226 258 S C 1.815 176.311 174.600 -0.174 0.000 1.033 258 S CA 1.497 59.519 58.200 -0.297 0.000 1.011 258 S CB -0.214 62.713 63.200 -0.455 0.000 0.852 258 S HN 0.244 nan 8.310 nan 0.000 0.457 259 K N 0.971 121.291 120.400 -0.134 0.000 2.097 259 K HA 0.045 4.365 4.320 -0.000 0.000 0.206 259 K C 2.069 178.546 176.600 -0.204 0.000 1.049 259 K CA 0.846 57.071 56.287 -0.103 0.000 0.933 259 K CB -0.241 32.265 32.500 0.009 0.000 0.717 259 K HN 0.266 nan 8.250 nan 0.000 0.442 260 L N 0.658 121.707 121.223 -0.289 0.000 2.056 260 L HA -0.210 4.130 4.340 -0.000 0.000 0.207 260 L C 1.369 178.108 176.870 -0.219 0.000 1.078 260 L CA 1.741 56.329 54.840 -0.419 0.000 0.749 260 L CB -0.259 41.559 42.059 -0.402 0.000 0.901 260 L HN 0.270 nan 8.230 nan 0.000 0.433 261 D N -0.764 119.548 120.400 -0.146 0.000 2.097 261 D HA -0.188 4.452 4.640 -0.000 0.000 0.195 261 D C 2.285 178.548 176.300 -0.063 0.000 0.989 261 D CA 0.670 54.616 54.000 -0.089 0.000 0.827 261 D CB -0.075 40.681 40.800 -0.074 0.000 0.966 261 D HN 0.006 nan 8.370 nan 0.000 0.456 262 R N 0.588 121.046 120.500 -0.070 0.000 2.094 262 R HA -0.121 4.219 4.340 -0.000 0.000 0.239 262 R C 2.286 178.593 176.300 0.012 0.000 1.137 262 R CA 1.029 57.111 56.100 -0.031 0.000 0.943 262 R CB -0.835 29.432 30.300 -0.056 0.000 0.850 262 R HN 0.303 nan 8.270 nan 0.000 0.433 263 I N 0.245 120.790 120.570 -0.041 0.000 2.142 263 I HA -0.288 3.882 4.170 -0.000 0.000 0.240 263 I C 2.438 178.562 176.117 0.012 0.000 1.078 263 I CA 1.177 62.473 61.300 -0.008 0.000 1.343 263 I CB -0.251 37.677 38.000 -0.120 0.000 1.046 263 I HN 0.120 nan 8.210 nan 0.000 0.405 264 I N -0.022 120.517 120.570 -0.052 0.000 2.226 264 I HA -0.324 3.846 4.170 -0.000 0.000 0.245 264 I C 2.797 178.902 176.117 -0.021 0.000 1.100 264 I CA 1.425 62.695 61.300 -0.050 0.000 1.374 264 I CB -0.378 37.581 38.000 -0.070 0.000 1.057 264 I HN 0.310 nan 8.210 nan 0.000 0.413 265 S N 1.151 116.857 115.700 0.011 0.000 2.398 265 S HA -0.314 4.156 4.470 -0.000 0.000 0.220 265 S C 2.045 176.684 174.600 0.064 0.000 1.038 265 S CA 1.813 60.036 58.200 0.039 0.000 1.080 265 S CB -0.888 62.352 63.200 0.066 0.000 1.039 265 S HN 0.640 nan 8.310 nan 0.000 0.419 266 W N 2.072 123.348 121.300 -0.040 0.000 2.290 266 W HA -0.201 4.459 4.660 -0.000 0.000 0.311 266 W C 2.109 178.612 176.519 -0.027 0.000 1.238 266 W CA 1.446 58.773 57.345 -0.031 0.000 1.255 266 W CB -1.092 28.346 29.460 -0.037 0.000 1.145 266 W HN 0.557 nan 8.180 nan 0.000 0.506 267 G N 0.258 108.918 108.800 -0.232 0.000 2.469 267 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.219 267 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.219 267 G C 1.276 175.980 174.900 -0.327 0.000 1.150 267 G CA 1.503 46.416 45.100 -0.313 0.000 0.763 267 G HN 0.396 nan 8.290 nan 0.000 0.561 268 Q N 0.031 119.697 119.800 -0.223 0.000 2.049 268 Q HA -0.002 4.338 4.340 -0.000 0.000 0.198 268 Q C 2.517 178.387 176.000 -0.217 0.000 0.971 268 Q CA 1.913 57.614 55.803 -0.170 0.000 0.833 268 Q CB -0.494 28.188 28.738 -0.094 0.000 0.896 268 Q HN 0.627 nan 8.270 nan 0.000 0.434 269 Q N -0.379 119.261 119.800 -0.266 0.000 2.061 269 Q HA -0.200 4.140 4.340 -0.000 0.000 0.204 269 Q C 2.012 177.754 176.000 -0.430 0.000 0.984 269 Q CA 2.291 57.935 55.803 -0.265 0.000 0.846 269 Q CB -0.255 28.404 28.738 -0.132 0.000 0.902 269 Q HN 0.579 nan 8.270 nan 0.000 0.421 270 S N 0.271 115.436 115.700 -0.892 0.000 2.365 270 S HA -0.226 4.244 4.470 -0.000 0.000 0.225 270 S C 1.932 176.387 174.600 -0.242 0.000 1.039 270 S CA 1.514 59.286 58.200 -0.714 0.000 1.033 270 S CB -0.870 61.792 63.200 -0.896 0.000 0.887 270 S HN 0.478 nan 8.310 nan 0.000 0.447 271 I N 2.686 123.125 120.570 -0.218 0.000 2.118 271 I HA -0.236 3.934 4.170 -0.000 0.000 0.241 271 I C 2.411 178.545 176.117 0.029 0.000 1.070 271 I CA 1.976 63.244 61.300 -0.053 0.000 1.327 271 I CB -0.739 37.216 38.000 -0.075 0.000 1.034 271 I HN 0.278 nan 8.210 nan 0.000 0.405 272 D N 0.844 121.226 120.400 -0.030 0.000 2.149 272 D HA -0.164 4.476 4.640 -0.000 0.000 0.198 272 D C 2.339 178.662 176.300 0.038 0.000 0.990 272 D CA 1.255 55.258 54.000 0.004 0.000 0.839 272 D CB -0.265 40.524 40.800 -0.018 0.000 0.948 272 D HN 0.351 nan 8.370 nan 0.000 0.460 273 L N -0.317 120.926 121.223 0.033 0.000 2.056 273 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 273 L C 2.558 179.523 176.870 0.158 0.000 1.078 273 L CA 0.786 55.674 54.840 0.081 0.000 0.749 273 L CB -0.295 41.813 42.059 0.081 0.000 0.901 273 L HN 0.255 nan 8.230 nan 0.000 0.433 274 W N 1.228 122.526 121.300 -0.003 0.000 2.358 274 W HA -0.212 4.448 4.660 -0.000 0.000 0.303 274 W C 2.232 178.804 176.519 0.089 0.000 1.208 274 W CA 1.383 58.763 57.345 0.058 0.000 1.274 274 W CB -0.024 29.448 29.460 0.020 0.000 1.138 274 W HN 0.101 nan 8.180 nan 0.000 0.515 275 I N 0.765 121.399 120.570 0.106 0.000 2.361 275 I HA -0.234 3.936 4.170 -0.000 0.000 0.251 275 I C 2.667 178.758 176.117 -0.043 0.000 1.133 275 I CA 1.470 62.776 61.300 0.011 0.000 1.413 275 I CB -1.231 36.799 38.000 0.051 0.000 1.073 275 I HN -0.016 nan 8.210 nan 0.000 0.424 276 G N 0.195 108.992 108.800 -0.006 0.000 2.418 276 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.217 276 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.217 276 G C 1.604 176.492 174.900 -0.021 0.000 1.158 276 G CA 0.666 45.766 45.100 0.000 0.000 0.771 276 G HN 0.344 nan 8.290 nan 0.000 0.545 277 Y N 1.437 121.591 120.300 -0.242 0.000 2.184 277 Y HA -0.078 4.472 4.550 -0.000 0.000 0.290 277 Y C 2.404 178.057 175.900 -0.413 0.000 1.129 277 Y CA 1.530 59.422 58.100 -0.348 0.000 1.144 277 Y CB -0.447 37.670 38.460 -0.572 0.000 0.995 277 Y HN 0.289 nan 8.280 nan 0.000 0.513 278 D N 0.151 120.158 120.400 -0.654 0.000 2.103 278 D HA -0.300 4.340 4.640 -0.000 0.000 0.190 278 D C 2.360 178.430 176.300 -0.383 0.000 0.997 278 D CA 1.914 55.541 54.000 -0.622 0.000 0.833 278 D CB -0.315 40.268 40.800 -0.361 0.000 0.961 278 D HN 0.387 nan 8.370 nan 0.000 0.447 279 R N -0.255 120.157 120.500 -0.147 0.000 2.113 279 R HA -0.228 4.112 4.340 -0.000 0.000 0.244 279 R C 2.711 178.974 176.300 -0.062 0.000 1.142 279 R CA 1.851 57.939 56.100 -0.020 0.000 0.953 279 R CB -0.587 29.713 30.300 0.000 0.000 0.860 279 R HN 0.431 nan 8.270 nan 0.000 0.438 280 H N -0.345 118.601 119.070 -0.206 0.000 2.462 280 H HA -0.039 4.517 4.556 -0.000 0.000 0.292 280 H C 1.810 176.983 175.328 -0.260 0.000 1.049 280 H CA 1.496 57.434 56.048 -0.184 0.000 1.334 280 H CB 0.378 30.048 29.762 -0.153 0.000 1.404 280 H HN 0.132 nan 8.280 nan 0.000 0.544 281 V N 0.830 120.425 119.914 -0.531 0.000 2.548 281 V HA -0.186 3.934 4.120 -0.000 0.000 0.249 281 V C 2.330 178.175 176.094 -0.415 0.000 1.055 281 V CA 1.448 63.393 62.300 -0.593 0.000 1.065 281 V CB -0.521 30.787 31.823 -0.859 0.000 0.681 281 V HN 0.550 nan 8.190 nan 0.000 0.462 282 H N 0.128 119.058 119.070 -0.234 0.000 2.395 282 H HA -0.074 4.482 4.556 -0.000 0.000 0.299 282 H C 2.288 177.522 175.328 -0.157 0.000 1.070 282 H CA 1.607 57.555 56.048 -0.166 0.000 1.356 282 H CB 0.053 29.731 29.762 -0.140 0.000 1.401 282 H HN 0.404 nan 8.280 nan 0.000 0.524 283 K N 0.357 120.708 120.400 -0.081 0.000 2.002 283 K HA -0.163 4.157 4.320 -0.000 0.000 0.209 283 K C 2.134 178.654 176.600 -0.134 0.000 1.048 283 K CA 1.166 57.386 56.287 -0.111 0.000 0.930 283 K CB -0.267 32.147 32.500 -0.143 0.000 0.714 283 K HN 0.060 nan 8.250 nan 0.000 0.438 284 F N 2.023 121.750 119.950 -0.371 0.000 2.043 284 F HA -0.267 4.260 4.527 -0.000 0.000 0.297 284 F C 1.813 177.469 175.800 -0.241 0.000 1.121 284 F CA 1.869 59.681 58.000 -0.314 0.000 1.199 284 F CB -0.362 38.416 39.000 -0.370 0.000 0.968 284 F HN 0.015 nan 8.300 nan 0.000 0.478 285 I N 0.335 120.781 120.570 -0.208 0.000 2.118 285 I HA -0.361 3.809 4.170 -0.000 0.000 0.241 285 I C 2.594 178.529 176.117 -0.304 0.000 1.070 285 I CA 1.935 63.043 61.300 -0.320 0.000 1.327 285 I CB -0.754 37.160 38.000 -0.143 0.000 1.034 285 I HN 0.162 nan 8.210 nan 0.000 0.405 286 R N 0.429 120.816 120.500 -0.188 0.000 2.377 286 R HA -0.110 4.230 4.340 -0.000 0.000 0.207 286 R C 1.291 177.492 176.300 -0.166 0.000 1.075 286 R CA 1.470 57.484 56.100 -0.144 0.000 1.035 286 R CB -0.043 30.201 30.300 -0.093 0.000 0.857 286 R HN 0.386 nan 8.270 nan 0.000 0.475 287 T N -1.513 112.892 114.554 -0.249 0.000 3.174 287 T HA 0.227 4.577 4.350 -0.000 0.000 0.252 287 T C 1.281 175.823 174.700 -0.264 0.000 0.984 287 T CA 0.384 62.352 62.100 -0.219 0.000 1.113 287 T CB 0.363 69.129 68.868 -0.169 0.000 1.088 287 T HN 0.265 nan 8.240 nan 0.000 0.442 288 A N 0.169 122.676 122.820 -0.521 0.000 2.195 288 A HA 0.448 4.768 4.320 -0.000 0.000 0.210 288 A C 1.823 179.292 177.584 -0.192 0.000 1.165 288 A CA 0.402 52.202 52.037 -0.396 0.000 0.806 288 A CB -0.403 18.186 19.000 -0.685 0.000 0.847 288 A HN 0.478 nan 8.150 nan 0.000 0.482 289 I N -1.307 119.014 120.570 -0.414 0.000 3.194 289 I HA 0.009 4.179 4.170 -0.000 0.000 0.271 289 I C 1.327 177.422 176.117 -0.036 0.000 1.150 289 I CA 0.316 61.454 61.300 -0.269 0.000 1.440 289 I CB -0.057 37.494 38.000 -0.749 0.000 1.276 289 I HN 0.055 nan 8.210 nan 0.000 0.457 290 D N 1.434 121.763 120.400 -0.119 0.000 2.097 290 D HA -0.138 4.502 4.640 -0.000 0.000 0.195 290 D C 1.977 178.268 176.300 -0.015 0.000 0.989 290 D CA 1.439 55.404 54.000 -0.057 0.000 0.827 290 D CB -0.111 40.639 40.800 -0.082 0.000 0.966 290 D HN 0.176 nan 8.370 nan 0.000 0.456 291 M N 0.027 119.608 119.600 -0.031 0.000 2.659 291 M HA 0.031 4.511 4.480 -0.000 0.000 0.243 291 M C 0.058 176.366 176.300 0.013 0.000 1.111 291 M CA 0.667 55.949 55.300 -0.030 0.000 1.070 291 M CB -0.339 32.216 32.600 -0.075 0.000 1.525 291 M HN -0.169 nan 8.290 nan 0.000 0.517 292 D N -0.483 119.978 120.400 0.101 0.000 3.256 292 D HA 0.147 4.787 4.640 -0.000 0.000 0.332 292 D C 0.974 177.444 176.300 0.283 0.000 1.327 292 D CA 0.030 54.135 54.000 0.174 0.000 0.735 292 D CB 0.391 41.335 40.800 0.241 0.000 1.280 292 D HN -0.199 nan 8.370 nan 0.000 0.572 293 K N -0.035 120.482 120.400 0.195 0.000 2.207 293 K HA -0.076 4.244 4.320 -0.000 0.000 0.208 293 K C 0.893 177.651 176.600 0.263 0.000 1.046 293 K CA 1.337 57.755 56.287 0.219 0.000 0.929 293 K CB -0.043 32.522 32.500 0.109 0.000 0.720 293 K HN 0.189 nan 8.250 nan 0.000 0.463 294 N N -0.477 118.290 118.700 0.113 0.000 2.282 294 N HA 0.070 4.810 4.740 -0.000 0.000 0.240 294 N C -0.603 174.769 175.510 -0.230 0.000 1.182 294 N CA 0.042 53.090 53.050 -0.002 0.000 0.874 294 N CB 0.689 39.177 38.487 0.001 0.000 1.126 294 N HN 0.157 nan 8.380 nan 0.000 0.516 295 R N 0.261 120.508 120.500 -0.422 0.000 3.863 295 R HA -0.176 4.164 4.340 -0.000 0.000 0.313 295 R C 0.475 176.567 176.300 -0.347 0.000 1.202 295 R CA 0.281 55.932 56.100 -0.748 0.000 0.852 295 R CB -1.858 27.589 30.300 -1.421 0.000 1.292 295 R HN -0.011 nan 8.270 nan 0.000 0.519 296 V N -0.078 119.748 119.914 -0.147 0.000 2.307 296 V HA -0.238 3.882 4.120 -0.000 0.000 0.245 296 V C 1.843 177.915 176.094 -0.037 0.000 1.045 296 V CA 2.250 64.504 62.300 -0.076 0.000 1.024 296 V CB -0.674 31.140 31.823 -0.014 0.000 0.651 296 V HN 0.424 nan 8.190 nan 0.000 0.449 297 F N 1.715 121.616 119.950 -0.081 0.000 2.046 297 F HA -0.177 4.350 4.527 -0.000 0.000 0.297 297 F C 2.387 178.156 175.800 -0.051 0.000 1.123 297 F CA 1.658 59.632 58.000 -0.044 0.000 1.199 297 F CB -0.819 38.172 39.000 -0.014 0.000 0.972 297 F HN 0.061 nan 8.300 nan 0.000 0.474 298 A N 0.107 122.890 122.820 -0.062 0.000 1.884 298 A HA -0.327 3.993 4.320 -0.000 0.000 0.219 298 A C 2.146 179.588 177.584 -0.236 0.000 1.197 298 A CA 2.268 54.216 52.037 -0.149 0.000 0.637 298 A CB -1.197 17.752 19.000 -0.084 0.000 0.827 298 A HN 0.658 nan 8.150 nan 0.000 0.450 299 Q N -1.114 118.547 119.800 -0.231 0.000 2.077 299 Q HA -0.200 4.140 4.340 -0.000 0.000 0.206 299 Q C 2.401 178.297 176.000 -0.174 0.000 0.989 299 Q CA 1.804 57.495 55.803 -0.187 0.000 0.853 299 Q CB -0.200 28.434 28.738 -0.174 0.000 0.907 299 Q HN 0.618 nan 8.270 nan 0.000 0.418 300 R N 0.121 120.495 120.500 -0.210 0.000 2.148 300 R HA -0.054 4.286 4.340 -0.000 0.000 0.227 300 R C 2.250 178.411 176.300 -0.232 0.000 1.103 300 R CA 0.506 56.491 56.100 -0.192 0.000 0.983 300 R CB -0.202 29.992 30.300 -0.176 0.000 0.874 300 R HN 0.272 nan 8.270 nan 0.000 0.451 301 L N 1.199 122.197 121.223 -0.374 0.000 2.093 301 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 301 L C 2.247 179.023 176.870 -0.156 0.000 1.085 301 L CA 1.710 56.348 54.840 -0.338 0.000 0.755 301 L CB -0.597 41.160 42.059 -0.503 0.000 0.904 301 L HN 0.158 nan 8.230 nan 0.000 0.435 302 R N -0.325 120.097 120.500 -0.131 0.000 2.066 302 R HA -0.210 4.130 4.340 -0.000 0.000 0.232 302 R C 2.294 178.569 176.300 -0.043 0.000 1.131 302 R CA 1.670 57.730 56.100 -0.067 0.000 0.955 302 R CB -0.332 29.935 30.300 -0.056 0.000 0.851 302 R HN 0.500 nan 8.270 nan 0.000 0.432 303 Q N 0.016 119.786 119.800 -0.050 0.000 2.170 303 Q HA -0.146 4.194 4.340 -0.000 0.000 0.203 303 Q C 1.922 177.922 176.000 0.001 0.000 0.976 303 Q CA 1.711 57.501 55.803 -0.022 0.000 0.858 303 Q CB -0.064 28.655 28.738 -0.031 0.000 0.907 303 Q HN 0.306 nan 8.270 nan 0.000 0.433 304 S N -0.660 115.032 115.700 -0.013 0.000 2.400 304 S HA -0.106 4.364 4.470 -0.000 0.000 0.232 304 S C 1.797 176.434 174.600 0.062 0.000 1.025 304 S CA 1.267 59.489 58.200 0.036 0.000 0.993 304 S CB -0.082 63.129 63.200 0.018 0.000 0.808 304 S HN 0.348 nan 8.310 nan 0.000 0.478 305 V N 1.297 121.219 119.914 0.014 0.000 2.667 305 V HA -0.057 4.063 4.120 -0.000 0.000 0.252 305 V C 2.534 178.657 176.094 0.048 0.000 1.065 305 V CA 1.822 64.119 62.300 -0.004 0.000 1.083 305 V CB -0.744 31.064 31.823 -0.024 0.000 0.692 305 V HN 0.504 nan 8.190 nan 0.000 0.468 306 Q N 1.132 120.973 119.800 0.068 0.000 2.204 306 Q HA -0.102 4.238 4.340 -0.000 0.000 0.198 306 Q C 2.175 178.258 176.000 0.138 0.000 0.946 306 Q CA 1.861 57.726 55.803 0.103 0.000 0.859 306 Q CB -0.309 28.471 28.738 0.070 0.000 0.946 306 Q HN 0.689 nan 8.270 nan 0.000 0.474 307 T N -2.169 112.452 114.554 0.112 0.000 3.100 307 T HA -0.038 4.312 4.350 -0.000 0.000 0.253 307 T C 1.475 176.247 174.700 0.119 0.000 1.118 307 T CA 0.257 62.422 62.100 0.109 0.000 1.058 307 T CB -0.512 68.399 68.868 0.072 0.000 0.953 307 T HN 0.344 nan 8.240 nan 0.000 0.515 308 Y N 1.687 121.972 120.300 -0.026 0.000 2.139 308 Y HA -0.167 4.383 4.550 -0.000 0.000 0.282 308 Y C 1.516 177.339 175.900 -0.129 0.000 1.179 308 Y CA 1.382 59.407 58.100 -0.125 0.000 1.161 308 Y CB -0.683 37.560 38.460 -0.362 0.000 0.970 308 Y HN 0.327 nan 8.280 nan 0.000 0.511 309 F N 0.117 120.093 119.950 0.043 0.000 2.365 309 F HA -0.150 4.377 4.527 -0.000 0.000 0.300 309 F C 1.869 177.623 175.800 -0.077 0.000 1.090 309 F CA 1.044 59.017 58.000 -0.046 0.000 1.408 309 F CB -0.267 38.769 39.000 0.059 0.000 1.060 309 F HN 0.043 nan 8.300 nan 0.000 0.534 310 D N -0.040 120.428 120.400 0.113 0.000 2.263 310 D HA -0.129 4.511 4.640 -0.000 0.000 0.208 310 D C 0.455 176.758 176.300 0.006 0.000 0.971 310 D CA 1.198 55.234 54.000 0.059 0.000 0.867 310 D CB -0.031 40.800 40.800 0.051 0.000 0.929 310 D HN 0.277 nan 8.370 nan 0.000 0.492 311 E N -0.817 119.349 120.200 -0.057 0.000 2.721 311 E HA 0.195 4.545 4.350 -0.000 0.000 0.392 311 E C -2.788 173.701 176.600 -0.184 0.000 1.068 311 E CA -1.202 55.154 56.400 -0.074 0.000 0.744 311 E CB 0.837 30.520 29.700 -0.028 0.000 1.593 311 E HN -0.134 nan 8.360 nan 0.000 0.382 312 P HA 0.294 nan 4.420 nan 0.000 0.274 312 P C -0.902 176.323 177.300 -0.125 0.000 1.231 312 P CA -0.271 62.393 63.100 -0.727 0.000 0.790 312 P CB 0.293 31.634 31.700 -0.598 0.000 0.951 313 W N 0.020 121.205 121.300 -0.192 0.000 3.075 313 W HA 0.803 5.463 4.660 -0.000 0.000 0.334 313 W C -2.122 174.493 176.519 0.160 0.000 1.243 313 W CA -1.446 55.910 57.345 0.020 0.000 1.170 313 W CB 1.034 30.506 29.460 0.021 0.000 1.452 313 W HN 0.480 nan 8.180 nan 0.000 0.572 314 A N 2.541 125.463 122.820 0.170 0.000 2.393 314 A HA 0.697 5.017 4.320 -0.000 0.000 0.306 314 A C -1.117 176.552 177.584 0.142 0.000 1.050 314 A CA -0.928 51.086 52.037 -0.038 0.000 0.724 314 A CB 1.462 20.480 19.000 0.030 0.000 1.248 314 A HN 0.671 nan 8.150 nan 0.000 0.424 315 L N 1.802 123.040 121.223 0.025 0.000 2.439 315 L HA 0.349 4.689 4.340 -0.000 0.000 0.269 315 L C 1.164 178.159 176.870 0.208 0.000 1.179 315 L CA -0.076 54.888 54.840 0.205 0.000 0.828 315 L CB 1.090 43.233 42.059 0.140 0.000 1.106 315 L HN 0.907 nan 8.230 nan 0.000 0.467 316 T N -0.497 114.176 114.554 0.200 0.000 2.934 316 T HA 0.639 4.989 4.350 -0.000 0.000 0.283 316 T C -0.778 174.039 174.700 0.195 0.000 1.005 316 T CA -0.589 61.584 62.100 0.122 0.000 1.041 316 T CB 1.519 70.426 68.868 0.065 0.000 1.042 316 T HN 0.510 nan 8.240 nan 0.000 0.505 317 Y N -1.118 119.203 120.300 0.036 0.000 2.558 317 Y HA 0.720 5.270 4.550 -0.000 0.000 0.333 317 Y C -0.397 175.516 175.900 0.022 0.000 1.125 317 Y CA -1.898 56.219 58.100 0.028 0.000 1.039 317 Y CB 0.590 39.062 38.460 0.021 0.000 1.331 317 Y HN 0.987 nan 8.280 nan 0.000 0.456 318 A N 2.426 125.306 122.820 0.101 0.000 2.520 318 A HA 0.344 4.664 4.320 -0.000 0.000 0.235 318 A C -0.131 177.485 177.584 0.054 0.000 1.065 318 A CA 0.435 52.492 52.037 0.034 0.000 0.764 318 A CB -0.200 18.838 19.000 0.064 0.000 1.002 318 A HN 0.834 nan 8.150 nan 0.000 0.502 319 N N -0.102 118.591 118.700 -0.012 0.000 2.785 319 N HA 0.407 5.147 4.740 -0.000 0.000 0.224 319 N C -0.436 175.082 175.510 0.015 0.000 1.448 319 N CA 0.440 53.504 53.050 0.024 0.000 0.748 319 N CB 0.620 39.073 38.487 -0.056 0.000 1.385 319 N HN 0.914 nan 8.380 nan 0.000 0.538 320 A N 1.050 123.887 122.820 0.028 0.000 2.561 320 A HA 0.109 4.429 4.320 -0.000 0.000 0.234 320 A C -0.119 177.477 177.584 0.020 0.000 1.055 320 A CA 0.355 52.404 52.037 0.019 0.000 0.756 320 A CB 0.102 19.115 19.000 0.022 0.000 0.986 320 A HN 0.536 nan 8.150 nan 0.000 0.505 321 D N 2.003 122.410 120.400 0.012 0.000 2.390 321 D HA 0.161 4.801 4.640 -0.000 0.000 0.249 321 D C 0.711 177.020 176.300 0.015 0.000 1.144 321 D CA 0.343 54.350 54.000 0.013 0.000 0.880 321 D CB 0.503 41.308 40.800 0.008 0.000 1.182 321 D HN 0.447 nan 8.370 nan 0.000 0.451 322 R N 1.026 121.536 120.500 0.018 0.000 2.861 322 R HA 0.120 4.460 4.340 -0.000 0.000 0.268 322 R C 0.373 176.680 176.300 0.013 0.000 1.027 322 R CA -0.411 55.699 56.100 0.017 0.000 1.163 322 R CB 0.513 30.824 30.300 0.017 0.000 1.060 322 R HN 0.418 nan 8.270 nan 0.000 0.483 323 L N 3.204 124.434 121.223 0.012 0.000 2.283 323 L HA 0.183 4.523 4.340 -0.000 0.000 0.287 323 L C -0.474 176.402 176.870 0.009 0.000 1.073 323 L CA -0.199 54.646 54.840 0.010 0.000 0.822 323 L CB 0.286 42.350 42.059 0.009 0.000 1.186 323 L HN 0.399 nan 8.230 nan 0.000 0.436 324 L N 5.256 126.484 121.223 0.008 0.000 2.410 324 L HA 0.187 4.527 4.340 -0.000 0.000 0.273 324 L C -0.109 176.765 176.870 0.007 0.000 1.144 324 L CA 0.305 55.149 54.840 0.007 0.000 0.863 324 L CB 0.695 42.758 42.059 0.007 0.000 1.140 324 L HN 0.639 nan 8.230 nan 0.000 0.463 325 D N 2.918 123.322 120.400 0.006 0.000 2.423 325 D HA 0.447 5.087 4.640 -0.000 0.000 0.235 325 D C -0.297 176.006 176.300 0.005 0.000 1.011 325 D CA -0.572 53.432 54.000 0.006 0.000 0.963 325 D CB 1.465 42.269 40.800 0.006 0.000 1.349 325 D HN 0.114 nan 8.370 nan 0.000 0.508 326 M N 0.817 120.419 119.600 0.005 0.000 2.114 326 M HA 0.347 4.827 4.480 -0.000 0.000 0.293 326 M C 0.992 177.294 176.300 0.004 0.000 1.201 326 M CA -0.089 55.214 55.300 0.004 0.000 1.107 326 M CB 0.167 32.770 32.600 0.004 0.000 1.405 326 M HN 0.269 nan 8.290 nan 0.000 0.486 327 R N 0.000 120.502 120.500 0.004 0.000 2.786 327 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 327 R CA 0.000 56.102 56.100 0.004 0.000 0.921 327 R CB 0.000 30.302 30.300 0.004 0.000 0.687 327 R HN 0.000 nan 8.270 nan 0.000 0.535