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 2cm2_1_A DATA FIRST_RESID 0 DATA SEQUENCE HHEMEKEFEQ IDKSGSWAAI YQDIRHEASD FPCRVAKLPK NKNRNRYRDV DATA SEQUENCE SPFDHSRIKL HQEDNDYINA SLIKMEEAQR SYILTQGPLP NTCGHFWEMV DATA SEQUENCE WEQKSRGVVM LNRVMEKGSL KCAQYWPQKE EKEMIFEDTN LKLTLISEDI DATA SEQUENCE KSYYTVRQLE LENLTTQETR EILHFHYTTW PDFGVPESPA SFLNFLFKVR DATA SEQUENCE ESGSLSPEHG PVVVHCSAGI GRSGTFCLAD TCLLLMDKRK DPSSVDIKKV DATA SEQUENCE LLEMRKFRMG LIQTADQLRF SYLAVIEGAK FIMG 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.097 175.328 -0.385 0.000 0.993 0 H CA 0.000 55.939 56.048 -0.181 0.000 1.023 0 H CB 0.000 29.710 29.762 -0.087 0.000 1.292 1 H N 2.578 121.323 119.070 -0.540 0.000 2.864 1 H HA 0.307 4.872 4.556 0.014 0.000 0.354 1 H C -0.440 174.627 175.328 -0.435 0.000 1.208 1 H CA -0.758 55.102 56.048 -0.313 0.000 1.191 1 H CB 2.071 31.750 29.762 -0.140 0.000 1.889 1 H HN 0.581 nan 8.280 nan 0.000 0.574 2 E N 1.428 121.624 120.200 -0.006 0.000 3.666 2 E HA 0.091 4.450 4.350 0.015 0.000 0.230 2 E C 0.958 177.618 176.600 0.100 0.000 1.235 2 E CA -0.109 56.306 56.400 0.025 0.000 1.096 2 E CB 1.250 31.002 29.700 0.088 0.000 1.287 2 E HN 0.478 nan 8.360 nan 0.000 0.406 3 M N 0.888 120.543 119.600 0.092 0.000 2.124 3 M HA -0.332 4.156 4.480 0.015 0.000 0.253 3 M C 1.571 178.018 176.300 0.245 0.000 1.077 3 M CA 2.125 57.517 55.300 0.155 0.000 1.085 3 M CB 0.102 32.731 32.600 0.049 0.000 1.320 3 M HN 0.343 nan 8.290 nan 0.000 0.404 4 E N -0.304 119.991 120.200 0.158 0.000 2.031 4 E HA -0.216 4.143 4.350 0.015 0.000 0.193 4 E C 2.033 178.763 176.600 0.217 0.000 0.994 4 E CA 1.521 58.020 56.400 0.164 0.000 0.800 4 E CB -0.089 29.661 29.700 0.084 0.000 0.752 4 E HN 0.541 nan 8.360 nan 0.000 0.447 5 K N 0.765 121.261 120.400 0.159 0.000 2.026 5 K HA -0.213 4.116 4.320 0.015 0.000 0.208 5 K C 2.242 178.928 176.600 0.142 0.000 1.048 5 K CA 1.366 57.734 56.287 0.135 0.000 0.929 5 K CB -0.080 32.482 32.500 0.102 0.000 0.713 5 K HN 0.116 nan 8.250 nan 0.000 0.439 6 E N 0.357 120.654 120.200 0.161 0.000 2.058 6 E HA -0.243 4.116 4.350 0.015 0.000 0.194 6 E C 1.896 178.560 176.600 0.107 0.000 0.997 6 E CA 1.254 57.731 56.400 0.128 0.000 0.801 6 E CB -0.167 29.648 29.700 0.192 0.000 0.746 6 E HN 0.251 nan 8.360 nan 0.000 0.450 7 F N 2.022 122.042 119.950 0.116 0.000 2.065 7 F HA -0.255 4.280 4.527 0.013 0.000 0.298 7 F C 2.287 178.131 175.800 0.074 0.000 1.112 7 F CA 2.018 60.096 58.000 0.131 0.000 1.212 7 F CB -0.101 39.068 39.000 0.281 0.000 0.975 7 F HN 0.029 nan 8.300 nan 0.000 0.476 8 E N 0.152 120.542 120.200 0.316 0.000 2.085 8 E HA -0.315 4.044 4.350 0.015 0.000 0.194 8 E C 2.154 178.747 176.600 -0.012 0.000 0.994 8 E CA 1.566 58.069 56.400 0.171 0.000 0.801 8 E CB -0.735 29.076 29.700 0.185 0.000 0.743 8 E HN 0.662 nan 8.360 nan 0.000 0.453 9 Q N 0.516 120.292 119.800 -0.039 0.000 2.084 9 Q HA -0.133 4.216 4.340 0.015 0.000 0.202 9 Q C 2.320 178.185 176.000 -0.225 0.000 0.978 9 Q CA 1.064 56.807 55.803 -0.098 0.000 0.844 9 Q CB -0.073 28.621 28.738 -0.073 0.000 0.898 9 Q HN 0.263 nan 8.270 nan 0.000 0.426 10 I N 0.905 121.234 120.570 -0.402 0.000 2.286 10 I HA -0.250 3.929 4.170 0.015 0.000 0.248 10 I C 1.868 177.608 176.117 -0.629 0.000 1.115 10 I CA 1.090 61.960 61.300 -0.717 0.000 1.392 10 I CB -0.283 36.862 38.000 -1.425 0.000 1.065 10 I HN 0.233 nan 8.210 nan 0.000 0.418 11 D N 1.077 121.227 120.400 -0.416 0.000 2.084 11 D HA -0.170 4.478 4.640 0.015 0.000 0.194 11 D C 2.148 178.395 176.300 -0.088 0.000 0.990 11 D CA 1.321 55.247 54.000 -0.124 0.000 0.826 11 D CB -0.012 40.746 40.800 -0.070 0.000 0.971 11 D HN -0.000 nan 8.370 nan 0.000 0.453 12 K N 0.158 120.507 120.400 -0.086 0.000 2.063 12 K HA -0.073 4.256 4.320 0.015 0.000 0.208 12 K C 2.031 178.590 176.600 -0.068 0.000 1.048 12 K CA 1.365 57.621 56.287 -0.052 0.000 0.928 12 K CB -0.417 32.060 32.500 -0.037 0.000 0.713 12 K HN 0.171 nan 8.250 nan 0.000 0.442 13 S N -1.169 114.462 115.700 -0.114 0.000 2.558 13 S HA 0.143 4.622 4.470 0.015 0.000 0.217 13 S C 1.198 175.733 174.600 -0.108 0.000 0.975 13 S CA 0.213 58.349 58.200 -0.107 0.000 0.912 13 S CB -0.041 63.082 63.200 -0.129 0.000 0.776 13 S HN 0.358 nan 8.310 nan 0.000 0.526 14 G N 0.982 109.711 108.800 -0.118 0.000 2.295 14 G HA2 -0.235 3.734 3.960 0.015 0.000 0.287 14 G HA3 -0.235 3.734 3.960 0.015 0.000 0.287 14 G C 0.345 175.181 174.900 -0.106 0.000 1.055 14 G CA 0.331 45.390 45.100 -0.068 0.000 0.922 14 G HN 0.592 nan 8.290 nan 0.000 0.503 15 S N -1.410 114.134 115.700 -0.260 0.000 2.572 15 S HA 0.206 4.685 4.470 0.015 0.000 0.228 15 S C 1.629 176.065 174.600 -0.274 0.000 0.963 15 S CA 0.192 58.236 58.200 -0.260 0.000 0.939 15 S CB -0.111 62.904 63.200 -0.309 0.000 0.804 15 S HN 0.613 nan 8.310 nan 0.000 0.480 16 W N 2.196 123.440 121.300 -0.092 0.000 2.363 16 W HA -0.137 4.532 4.660 0.014 0.000 0.296 16 W C 2.559 179.091 176.519 0.022 0.000 1.212 16 W CA 0.925 58.224 57.345 -0.077 0.000 1.260 16 W CB -0.305 29.083 29.460 -0.119 0.000 1.131 16 W HN 0.347 nan 8.180 nan 0.000 0.530 17 A N 0.366 123.323 122.820 0.229 0.000 1.902 17 A HA -0.067 4.262 4.320 0.015 0.000 0.217 17 A C 2.046 179.734 177.584 0.173 0.000 1.181 17 A CA 2.212 54.379 52.037 0.217 0.000 0.623 17 A CB -1.236 17.851 19.000 0.145 0.000 0.818 17 A HN 0.198 nan 8.150 nan 0.000 0.443 18 A N 0.093 122.959 122.820 0.077 0.000 1.873 18 A HA -0.044 4.285 4.320 0.015 0.000 0.215 18 A C 2.025 179.629 177.584 0.034 0.000 1.186 18 A CA 1.562 53.613 52.037 0.023 0.000 0.616 18 A CB -0.493 18.490 19.000 -0.029 0.000 0.823 18 A HN 0.398 nan 8.150 nan 0.000 0.442 19 I N -1.452 119.140 120.570 0.036 0.000 2.163 19 I HA -0.231 3.948 4.170 0.015 0.000 0.243 19 I C 2.442 178.670 176.117 0.185 0.000 1.085 19 I CA 1.674 63.012 61.300 0.063 0.000 1.347 19 I CB -1.493 36.501 38.000 -0.010 0.000 1.044 19 I HN 0.548 nan 8.210 nan 0.000 0.408 20 Y N 1.774 122.155 120.300 0.136 0.000 2.224 20 Y HA -0.269 4.289 4.550 0.014 0.000 0.289 20 Y C 2.818 178.796 175.900 0.131 0.000 1.146 20 Y CA 2.059 60.254 58.100 0.158 0.000 1.182 20 Y CB -0.532 38.030 38.460 0.170 0.000 0.983 20 Y HN 0.261 nan 8.280 nan 0.000 0.524 21 Q N -0.212 119.596 119.800 0.013 0.000 2.167 21 Q HA -0.191 4.158 4.340 0.015 0.000 0.202 21 Q C 1.552 177.546 176.000 -0.011 0.000 0.970 21 Q CA 1.770 57.547 55.803 -0.044 0.000 0.855 21 Q CB -0.100 28.631 28.738 -0.011 0.000 0.911 21 Q HN 0.432 nan 8.270 nan 0.000 0.438 22 D N 0.440 120.834 120.400 -0.010 0.000 2.117 22 D HA -0.157 4.492 4.640 0.015 0.000 0.197 22 D C 1.823 178.150 176.300 0.045 0.000 0.987 22 D CA 1.137 55.142 54.000 0.009 0.000 0.829 22 D CB -0.136 40.674 40.800 0.017 0.000 0.961 22 D HN 0.367 nan 8.370 nan 0.000 0.460 23 I N 0.627 121.213 120.570 0.026 0.000 2.226 23 I HA -0.230 3.948 4.170 0.015 0.000 0.245 23 I C 2.484 178.588 176.117 -0.021 0.000 1.100 23 I CA 0.980 62.298 61.300 0.029 0.000 1.374 23 I CB -0.112 37.932 38.000 0.073 0.000 1.057 23 I HN -0.087 nan 8.210 nan 0.000 0.413 24 R N -0.377 120.045 120.500 -0.130 0.000 2.096 24 R HA -0.177 4.172 4.340 0.015 0.000 0.235 24 R C 2.234 178.501 176.300 -0.056 0.000 1.127 24 R CA 1.387 57.409 56.100 -0.130 0.000 0.968 24 R CB -0.450 29.714 30.300 -0.226 0.000 0.861 24 R HN 0.428 nan 8.270 nan 0.000 0.440 25 H N 0.186 119.211 119.070 -0.076 0.000 2.436 25 H HA 0.012 4.576 4.556 0.014 0.000 0.294 25 H C 1.424 176.735 175.328 -0.029 0.000 1.048 25 H CA 1.061 57.083 56.048 -0.044 0.000 1.353 25 H CB 0.226 29.966 29.762 -0.037 0.000 1.414 25 H HN 0.268 nan 8.280 nan 0.000 0.536 26 E N 0.242 120.495 120.200 0.088 0.000 2.435 26 E HA 0.159 4.518 4.350 0.015 0.000 0.195 26 E C 0.658 177.274 176.600 0.027 0.000 1.029 26 E CA 0.146 56.576 56.400 0.049 0.000 0.865 26 E CB 0.334 30.067 29.700 0.054 0.000 0.833 26 E HN 0.328 nan 8.360 nan 0.000 0.510 27 A N 2.021 124.856 122.820 0.025 0.000 2.498 27 A HA 0.147 4.476 4.320 0.015 0.000 0.239 27 A C 0.617 178.205 177.584 0.006 0.000 1.068 27 A CA -0.217 51.846 52.037 0.044 0.000 0.766 27 A CB 0.234 19.272 19.000 0.064 0.000 1.003 27 A HN 0.186 nan 8.150 nan 0.000 0.497 28 S N 1.193 116.902 115.700 0.014 0.000 2.603 28 S HA 0.501 4.979 4.470 0.015 0.000 0.268 28 S C -0.486 174.000 174.600 -0.191 0.000 1.317 28 S CA -0.394 57.720 58.200 -0.143 0.000 1.012 28 S CB 1.223 64.335 63.200 -0.147 0.000 0.926 28 S HN 0.749 nan 8.310 nan 0.000 0.539 29 D N -0.431 119.677 120.400 -0.487 0.000 2.619 29 D HA 0.667 5.316 4.640 0.015 0.000 0.241 29 D C -1.541 174.234 176.300 -0.875 0.000 1.087 29 D CA -0.540 53.229 54.000 -0.385 0.000 0.851 29 D CB 1.037 41.742 40.800 -0.159 0.000 1.474 29 D HN 0.461 nan 8.370 nan 0.000 0.478 30 F N 1.215 120.873 119.950 -0.486 0.000 2.613 30 F HA 0.502 5.036 4.527 0.012 0.000 0.314 30 F C -1.971 173.791 175.800 -0.063 0.000 1.075 30 F CA -1.949 55.795 58.000 -0.427 0.000 0.945 30 F CB 1.713 40.240 39.000 -0.789 0.000 1.310 30 F HN 0.104 nan 8.300 nan 0.000 0.467 31 P HA 0.110 nan 4.420 nan 0.000 0.267 31 P C -0.676 176.793 177.300 0.281 0.000 1.200 31 P CA -0.025 63.189 63.100 0.190 0.000 0.772 31 P CB 0.405 32.184 31.700 0.132 0.000 0.855 32 C N 2.831 122.263 119.300 0.219 0.000 2.955 32 C HA 0.239 4.708 4.460 0.015 0.000 0.229 32 C C 1.705 176.752 174.990 0.095 0.000 1.842 32 C CA -0.289 58.844 59.018 0.192 0.000 1.539 32 C CB -0.996 26.854 27.740 0.183 0.000 2.869 32 C HN 0.621 nan 8.230 nan 0.000 0.503 33 R N 0.974 121.522 120.500 0.080 0.000 2.091 33 R HA -0.074 4.274 4.340 0.015 0.000 0.238 33 R C 2.030 178.321 176.300 -0.015 0.000 1.136 33 R CA 1.362 57.480 56.100 0.031 0.000 0.959 33 R CB -0.731 29.591 30.300 0.036 0.000 0.856 33 R HN 0.465 nan 8.270 nan 0.000 0.437 34 V N 0.571 120.482 119.914 -0.004 0.000 2.295 34 V HA -0.218 3.910 4.120 0.015 0.000 0.246 34 V C 2.267 178.180 176.094 -0.301 0.000 1.049 34 V CA 1.913 64.167 62.300 -0.076 0.000 1.024 34 V CB -0.930 30.914 31.823 0.036 0.000 0.648 34 V HN 0.412 nan 8.190 nan 0.000 0.447 35 A N -0.478 122.188 122.820 -0.256 0.000 2.024 35 A HA -0.190 4.139 4.320 0.015 0.000 0.220 35 A C 2.103 179.503 177.584 -0.307 0.000 1.164 35 A CA 1.503 53.272 52.037 -0.446 0.000 0.643 35 A CB -0.295 18.698 19.000 -0.013 0.000 0.806 35 A HN 0.492 nan 8.150 nan 0.000 0.451 36 K N -0.429 119.875 120.400 -0.160 0.000 2.404 36 K HA 0.257 4.585 4.320 0.015 0.000 0.194 36 K C -0.068 176.470 176.600 -0.103 0.000 1.023 36 K CA -0.146 56.082 56.287 -0.098 0.000 1.094 36 K CB -0.091 32.388 32.500 -0.036 0.000 0.841 36 K HN 0.441 nan 8.250 nan 0.000 0.523 37 L N 2.122 123.257 121.223 -0.146 0.000 2.485 37 L HA 0.003 4.352 4.340 0.015 0.000 0.275 37 L C -1.266 175.545 176.870 -0.098 0.000 1.207 37 L CA -1.195 53.580 54.840 -0.109 0.000 0.855 37 L CB 0.213 42.200 42.059 -0.118 0.000 1.114 37 L HN -0.148 nan 8.230 nan 0.000 0.485 38 P HA -0.230 nan 4.420 nan 0.000 0.216 38 P C 1.128 178.402 177.300 -0.043 0.000 1.154 38 P CA 1.446 64.520 63.100 -0.043 0.000 0.865 38 P CB 0.066 31.750 31.700 -0.026 0.000 0.789 39 K N -0.754 119.619 120.400 -0.045 0.000 2.360 39 K HA -0.102 4.226 4.320 0.015 0.000 0.201 39 K C 1.122 177.700 176.600 -0.038 0.000 1.046 39 K CA 1.695 57.964 56.287 -0.030 0.000 0.945 39 K CB -0.799 31.688 32.500 -0.022 0.000 0.750 39 K HN 0.217 nan 8.250 nan 0.000 0.464 40 N N 0.644 119.285 118.700 -0.098 0.000 2.236 40 N HA 0.030 4.779 4.740 0.015 0.000 0.196 40 N C 1.137 176.604 175.510 -0.072 0.000 1.114 40 N CA -0.215 52.756 53.050 -0.131 0.000 0.859 40 N CB 0.349 38.553 38.487 -0.472 0.000 0.982 40 N HN 0.222 nan 8.380 nan 0.000 0.493 41 K N 2.003 122.373 120.400 -0.050 0.000 2.074 41 K HA -0.178 4.151 4.320 0.015 0.000 0.209 41 K C 1.271 177.875 176.600 0.005 0.000 1.048 41 K CA 1.801 58.074 56.287 -0.023 0.000 0.926 41 K CB 0.010 32.499 32.500 -0.018 0.000 0.713 41 K HN 0.250 nan 8.250 nan 0.000 0.444 42 N N 0.266 118.977 118.700 0.018 0.000 2.521 42 N HA -0.099 4.649 4.740 0.015 0.000 0.188 42 N C 0.670 176.215 175.510 0.058 0.000 1.146 42 N CA 0.621 53.687 53.050 0.027 0.000 0.893 42 N CB 0.023 38.526 38.487 0.028 0.000 0.975 42 N HN 0.216 nan 8.380 nan 0.000 0.451 43 R N -0.781 119.780 120.500 0.101 0.000 2.362 43 R HA 0.235 4.583 4.340 0.015 0.000 0.227 43 R C -0.535 175.863 176.300 0.163 0.000 0.905 43 R CA -0.193 56.010 56.100 0.172 0.000 1.067 43 R CB 0.137 30.623 30.300 0.310 0.000 1.078 43 R HN 0.168 nan 8.270 nan 0.000 0.516 44 N N 0.770 119.530 118.700 0.100 0.000 2.372 44 N HA 0.120 4.869 4.740 0.015 0.000 0.285 44 N C 0.165 175.649 175.510 -0.043 0.000 1.008 44 N CA -0.218 52.872 53.050 0.067 0.000 0.880 44 N CB 2.078 40.615 38.487 0.084 0.000 1.239 44 N HN 0.006 nan 8.380 nan 0.000 0.484 45 R N 1.936 122.361 120.500 -0.125 0.000 2.073 45 R HA -0.007 4.342 4.340 0.015 0.000 0.229 45 R C -0.378 175.591 176.300 -0.553 0.000 1.120 45 R CA 1.423 57.288 56.100 -0.392 0.000 0.967 45 R CB 0.202 30.181 30.300 -0.535 0.000 0.862 45 R HN 0.497 nan 8.270 nan 0.000 0.436 46 Y N -0.556 119.751 120.300 0.012 0.000 2.391 46 Y HA 0.378 4.937 4.550 0.015 0.000 0.341 46 Y C 0.460 176.368 175.900 0.013 0.000 0.965 46 Y CA -1.204 56.902 58.100 0.009 0.000 1.067 46 Y CB 1.664 40.126 38.460 0.004 0.000 1.199 46 Y HN -0.219 nan 8.280 nan 0.000 0.450 47 R N 0.937 121.525 120.500 0.147 0.000 2.193 47 R HA -0.103 4.246 4.340 0.015 0.000 0.229 47 R C 0.186 176.535 176.300 0.082 0.000 1.110 47 R CA 1.353 57.505 56.100 0.086 0.000 0.988 47 R CB -0.207 30.130 30.300 0.062 0.000 0.871 47 R HN 0.819 nan 8.270 nan 0.000 0.458 48 D N -0.846 119.613 120.400 0.098 0.000 2.368 48 D HA 0.037 4.686 4.640 0.015 0.000 0.218 48 D C -0.145 176.185 176.300 0.050 0.000 1.112 48 D CA -0.168 53.869 54.000 0.061 0.000 0.834 48 D CB 0.259 41.084 40.800 0.041 0.000 0.953 48 D HN -0.199 nan 8.370 nan 0.000 0.505 49 V N 0.689 120.651 119.914 0.080 0.000 2.357 49 V HA 0.458 4.587 4.120 0.015 0.000 0.281 49 V C -0.488 175.635 176.094 0.048 0.000 1.015 49 V CA -0.504 61.825 62.300 0.049 0.000 0.827 49 V CB 1.322 33.197 31.823 0.085 0.000 1.018 49 V HN 0.083 nan 8.190 nan 0.000 0.432 50 S N 6.216 121.911 115.700 -0.009 0.000 2.570 50 S HA 0.710 5.189 4.470 0.015 0.000 0.286 50 S C -2.913 171.623 174.600 -0.106 0.000 1.099 50 S CA -1.170 57.035 58.200 0.009 0.000 0.913 50 S CB 2.888 66.113 63.200 0.041 0.000 1.085 50 S HN 0.560 nan 8.310 nan 0.000 0.480 51 P HA 0.405 nan 4.420 nan 0.000 0.284 51 P C -1.024 176.238 177.300 -0.063 0.000 1.253 51 P CA -0.505 62.513 63.100 -0.137 0.000 0.800 51 P CB 0.274 31.950 31.700 -0.040 0.000 0.961 52 F N 1.330 121.263 119.950 -0.028 0.000 2.506 52 F HA 0.031 4.566 4.527 0.015 0.000 0.351 52 F C 1.909 177.664 175.800 -0.075 0.000 1.136 52 F CA 0.269 58.242 58.000 -0.045 0.000 1.298 52 F CB -0.372 38.506 39.000 -0.203 0.000 1.145 52 F HN 0.302 nan 8.300 nan 0.000 0.593 53 D N 0.370 120.907 120.400 0.228 0.000 2.149 53 D HA -0.226 4.423 4.640 0.015 0.000 0.198 53 D C 2.010 178.374 176.300 0.106 0.000 0.990 53 D CA 2.120 56.209 54.000 0.149 0.000 0.839 53 D CB -0.471 40.420 40.800 0.151 0.000 0.948 53 D HN 0.797 nan 8.370 nan 0.000 0.460 54 H N 0.083 119.200 119.070 0.077 0.000 2.457 54 H HA 0.031 4.596 4.556 0.015 0.000 0.294 54 H C 1.571 176.922 175.328 0.038 0.000 1.064 54 H CA 1.795 57.847 56.048 0.008 0.000 1.330 54 H CB -0.204 29.485 29.762 -0.122 0.000 1.395 54 H HN 0.072 nan 8.280 nan 0.000 0.541 55 S N 0.369 115.844 115.700 -0.376 0.000 2.603 55 S HA 0.130 4.609 4.470 0.015 0.000 0.232 55 S C 0.792 175.365 174.600 -0.046 0.000 1.016 55 S CA -0.763 57.354 58.200 -0.138 0.000 0.976 55 S CB -0.053 63.045 63.200 -0.170 0.000 0.921 55 S HN 0.626 nan 8.310 nan 0.000 0.516 56 R N 1.263 121.741 120.500 -0.036 0.000 2.643 56 R HA 0.313 4.662 4.340 0.015 0.000 0.270 56 R C -0.314 175.972 176.300 -0.023 0.000 1.061 56 R CA -0.488 55.598 56.100 -0.024 0.000 1.107 56 R CB 0.165 30.479 30.300 0.023 0.000 0.999 56 R HN 0.130 nan 8.270 nan 0.000 0.460 57 I N 2.624 123.155 120.570 -0.065 0.000 2.441 57 I HA 0.132 4.311 4.170 0.015 0.000 0.287 57 I C 0.371 176.450 176.117 -0.063 0.000 1.049 57 I CA -0.276 60.986 61.300 -0.063 0.000 1.381 57 I CB 1.132 39.066 38.000 -0.110 0.000 1.409 57 I HN 0.648 nan 8.210 nan 0.000 0.523 58 K N 6.803 127.204 120.400 0.001 0.000 2.213 58 K HA 0.517 4.846 4.320 0.015 0.000 0.270 58 K C -0.580 176.059 176.600 0.064 0.000 1.002 58 K CA -0.711 55.596 56.287 0.034 0.000 0.868 58 K CB 1.760 34.307 32.500 0.079 0.000 1.093 58 K HN 0.416 nan 8.250 nan 0.000 0.454 59 L N 3.242 124.470 121.223 0.009 0.000 2.426 59 L HA 0.112 4.461 4.340 0.015 0.000 0.271 59 L C 0.578 177.547 176.870 0.166 0.000 1.169 59 L CA -0.238 54.602 54.840 0.001 0.000 0.836 59 L CB 0.180 42.202 42.059 -0.063 0.000 1.112 59 L HN 0.580 nan 8.230 nan 0.000 0.465 60 H N 3.069 122.148 119.070 0.015 0.000 2.998 60 H HA 0.133 4.698 4.556 0.014 0.000 0.241 60 H C -0.501 174.843 175.328 0.028 0.000 1.852 60 H CA -0.480 55.585 56.048 0.028 0.000 1.419 60 H CB -0.034 29.758 29.762 0.050 0.000 1.793 60 H HN 0.503 nan 8.280 nan 0.000 0.553 61 Q N 0.024 119.900 119.800 0.127 0.000 2.377 61 Q HA 0.238 4.587 4.340 0.015 0.000 0.279 61 Q C -0.138 175.893 176.000 0.051 0.000 1.049 61 Q CA -0.996 54.853 55.803 0.077 0.000 0.825 61 Q CB 1.691 30.465 28.738 0.059 0.000 1.401 61 Q HN 0.117 nan 8.270 nan 0.000 0.404 62 E N 1.284 121.508 120.200 0.041 0.000 2.076 62 E HA -0.149 4.209 4.350 0.015 0.000 0.190 62 E C 0.765 177.381 176.600 0.028 0.000 0.979 62 E CA 1.281 57.700 56.400 0.030 0.000 0.807 62 E CB 0.121 29.837 29.700 0.026 0.000 0.761 62 E HN 0.800 nan 8.360 nan 0.000 0.454 63 D N 0.992 121.410 120.400 0.029 0.000 2.095 63 D HA -0.126 4.523 4.640 0.015 0.000 0.192 63 D C 0.380 176.694 176.300 0.023 0.000 0.990 63 D CA 1.097 55.113 54.000 0.027 0.000 0.836 63 D CB 0.124 40.944 40.800 0.033 0.000 0.979 63 D HN -0.047 nan 8.370 nan 0.000 0.447 64 N N -0.498 118.212 118.700 0.017 0.000 2.549 64 N HA 0.073 4.822 4.740 0.015 0.000 0.290 64 N C -1.335 174.170 175.510 -0.008 0.000 1.122 64 N CA -0.374 52.683 53.050 0.012 0.000 0.885 64 N CB 1.436 39.927 38.487 0.006 0.000 1.455 64 N HN -0.013 nan 8.380 nan 0.000 0.521 65 D N 1.790 122.205 120.400 0.026 0.000 2.319 65 D HA -0.032 4.617 4.640 0.015 0.000 0.230 65 D C -0.044 176.261 176.300 0.007 0.000 1.094 65 D CA 0.003 54.013 54.000 0.017 0.000 0.856 65 D CB -0.468 40.362 40.800 0.051 0.000 0.915 65 D HN 0.391 nan 8.370 nan 0.000 0.517 66 Y N 0.904 121.139 120.300 -0.107 0.000 2.316 66 Y HA 0.464 5.022 4.550 0.014 0.000 0.331 66 Y C -0.543 175.272 175.900 -0.142 0.000 1.083 66 Y CA -0.858 57.182 58.100 -0.101 0.000 1.206 66 Y CB 0.546 38.965 38.460 -0.070 0.000 1.195 66 Y HN 0.003 nan 8.280 nan 0.000 0.497 67 I N 6.061 126.002 120.570 -1.048 0.000 2.722 67 I HA 0.263 4.442 4.170 0.015 0.000 0.295 67 I C -1.251 174.248 176.117 -1.031 0.000 1.161 67 I CA -0.894 59.909 61.300 -0.829 0.000 1.032 67 I CB 1.668 39.440 38.000 -0.381 0.000 1.244 67 I HN 0.629 nan 8.210 nan 0.000 0.421 68 N N 6.300 124.627 118.700 -0.623 0.000 2.739 68 N HA 0.489 5.237 4.740 0.015 0.000 0.266 68 N C -1.190 174.200 175.510 -0.200 0.000 1.168 68 N CA 0.238 53.105 53.050 -0.304 0.000 1.055 68 N CB 0.272 38.726 38.487 -0.055 0.000 1.393 68 N HN 0.668 nan 8.380 nan 0.000 0.514 69 A N 1.364 124.056 122.820 -0.213 0.000 2.594 69 A HA 0.696 5.025 4.320 0.015 0.000 0.295 69 A C -1.052 176.462 177.584 -0.116 0.000 1.071 69 A CA -0.618 51.331 52.037 -0.146 0.000 0.685 69 A CB 1.266 20.162 19.000 -0.174 0.000 1.285 69 A HN 0.331 nan 8.150 nan 0.000 0.405 70 S N 0.227 115.882 115.700 -0.075 0.000 2.541 70 S HA 0.604 5.083 4.470 0.015 0.000 0.280 70 S C -1.201 173.396 174.600 -0.006 0.000 1.112 70 S CA -0.479 57.696 58.200 -0.041 0.000 0.925 70 S CB 1.568 64.745 63.200 -0.038 0.000 1.067 70 S HN 1.104 nan 8.310 nan 0.000 0.479 71 L N 3.490 124.722 121.223 0.016 0.000 2.257 71 L HA 0.594 4.943 4.340 0.015 0.000 0.290 71 L C -1.496 175.374 176.870 -0.000 0.000 1.044 71 L CA -0.257 54.588 54.840 0.008 0.000 0.810 71 L CB 0.095 42.156 42.059 0.003 0.000 1.193 71 L HN 0.501 nan 8.230 nan 0.000 0.425 72 I N 5.679 126.206 120.570 -0.072 0.000 2.307 72 I HA 0.367 4.546 4.170 0.015 0.000 0.289 72 I C 0.022 175.866 176.117 -0.454 0.000 1.021 72 I CA -0.162 60.956 61.300 -0.305 0.000 1.224 72 I CB 1.047 39.038 38.000 -0.015 0.000 1.376 72 I HN 0.518 nan 8.210 nan 0.000 0.470 73 K N 7.213 127.018 120.400 -0.991 0.000 2.367 73 K HA 0.491 4.820 4.320 0.015 0.000 0.263 73 K C -1.096 175.238 176.600 -0.444 0.000 1.000 73 K CA -0.643 55.327 56.287 -0.528 0.000 0.891 73 K CB 0.733 33.034 32.500 -0.332 0.000 1.117 73 K HN 0.377 nan 8.250 nan 0.000 0.443 74 M N 4.496 123.974 119.600 -0.202 0.000 2.111 74 M HA 0.133 4.622 4.480 0.015 0.000 0.351 74 M C 0.724 176.994 176.300 -0.049 0.000 1.214 74 M CA -0.183 55.075 55.300 -0.071 0.000 1.120 74 M CB 0.901 33.512 32.600 0.018 0.000 1.443 74 M HN 0.611 nan 8.290 nan 0.000 0.429 75 E N 1.822 122.015 120.200 -0.012 0.000 2.023 75 E HA -0.216 4.143 4.350 0.015 0.000 0.196 75 E C 1.426 178.023 176.600 -0.004 0.000 1.003 75 E CA 1.447 57.845 56.400 -0.002 0.000 0.809 75 E CB 0.053 29.772 29.700 0.031 0.000 0.755 75 E HN 0.712 nan 8.360 nan 0.000 0.449 76 E N 0.461 120.668 120.200 0.012 0.000 2.077 76 E HA -0.147 4.212 4.350 0.015 0.000 0.193 76 E C 1.883 178.479 176.600 -0.007 0.000 0.989 76 E CA 1.025 57.429 56.400 0.007 0.000 0.800 76 E CB -0.027 29.683 29.700 0.018 0.000 0.746 76 E HN 0.180 nan 8.360 nan 0.000 0.452 77 A N 0.232 123.046 122.820 -0.009 0.000 2.119 77 A HA -0.115 4.214 4.320 0.015 0.000 0.217 77 A C 1.117 178.671 177.584 -0.050 0.000 1.153 77 A CA 1.043 53.067 52.037 -0.023 0.000 0.692 77 A CB -0.129 18.865 19.000 -0.009 0.000 0.799 77 A HN 0.394 nan 8.150 nan 0.000 0.458 78 Q N -1.747 118.019 119.800 -0.057 0.000 2.463 78 Q HA -0.188 4.161 4.340 0.015 0.000 0.299 78 Q C -0.089 175.835 176.000 -0.127 0.000 1.353 78 Q CA 1.450 57.206 55.803 -0.078 0.000 0.828 78 Q CB -1.661 27.039 28.738 -0.063 0.000 1.157 78 Q HN 0.793 nan 8.270 nan 0.000 0.436 79 R N -0.223 120.175 120.500 -0.170 0.000 2.651 79 R HA 0.785 5.134 4.340 0.015 0.000 0.278 79 R C -1.280 174.784 176.300 -0.394 0.000 1.010 79 R CA -0.267 55.645 56.100 -0.313 0.000 0.896 79 R CB 1.738 31.801 30.300 -0.395 0.000 1.211 79 R HN 0.152 nan 8.270 nan 0.000 0.456 80 S N 1.952 117.369 115.700 -0.472 0.000 2.536 80 S HA 0.673 5.152 4.470 0.015 0.000 0.298 80 S C -1.728 172.575 174.600 -0.495 0.000 1.083 80 S CA -0.488 57.491 58.200 -0.368 0.000 0.995 80 S CB 1.080 64.155 63.200 -0.208 0.000 1.058 80 S HN 0.435 nan 8.310 nan 0.000 0.488 81 Y N 0.192 120.437 120.300 -0.093 0.000 2.534 81 Y HA 0.570 5.128 4.550 0.013 0.000 0.345 81 Y C -0.497 175.365 175.900 -0.064 0.000 1.031 81 Y CA -0.935 57.132 58.100 -0.054 0.000 1.022 81 Y CB 0.957 39.410 38.460 -0.012 0.000 1.292 81 Y HN 0.440 nan 8.280 nan 0.000 0.459 82 I N 3.652 124.287 120.570 0.108 0.000 2.339 82 I HA 0.308 4.487 4.170 0.015 0.000 0.290 82 I C -1.215 174.919 176.117 0.028 0.000 0.994 82 I CA -0.607 60.705 61.300 0.021 0.000 1.191 82 I CB 1.018 38.984 38.000 -0.057 0.000 1.343 82 I HN 0.327 nan 8.210 nan 0.000 0.458 83 L N 6.227 127.458 121.223 0.014 0.000 2.307 83 L HA 0.608 4.956 4.340 0.015 0.000 0.284 83 L C 0.096 176.959 176.870 -0.012 0.000 1.023 83 L CA 0.136 54.981 54.840 0.008 0.000 0.810 83 L CB 1.791 43.850 42.059 0.000 0.000 1.231 83 L HN 0.514 nan 8.230 nan 0.000 0.423 84 T N 1.708 116.270 114.554 0.013 0.000 2.864 84 T HA 0.457 4.816 4.350 0.015 0.000 0.299 84 T C -1.008 173.709 174.700 0.029 0.000 1.166 84 T CA -0.677 61.418 62.100 -0.008 0.000 1.007 84 T CB 1.358 70.204 68.868 -0.038 0.000 1.219 84 T HN 0.655 nan 8.240 nan 0.000 0.506 85 Q N 1.268 121.062 119.800 -0.010 0.000 2.382 85 Q HA 0.559 4.908 4.340 0.015 0.000 0.229 85 Q C 0.573 176.506 176.000 -0.112 0.000 1.006 85 Q CA -0.778 55.026 55.803 0.003 0.000 0.916 85 Q CB 0.158 28.900 28.738 0.006 0.000 1.235 85 Q HN 0.757 nan 8.270 nan 0.000 0.512 86 G N 1.756 110.511 108.800 -0.075 0.000 2.340 86 G HA2 0.283 4.251 3.960 0.015 0.000 0.245 86 G HA3 0.283 4.251 3.960 0.015 0.000 0.245 86 G C -2.369 172.328 174.900 -0.338 0.000 1.294 86 G CA -0.986 43.950 45.100 -0.272 0.000 0.896 86 G HN 0.471 nan 8.290 nan 0.000 0.522 87 P HA 0.034 nan 4.420 nan 0.000 0.265 87 P C 0.151 177.327 177.300 -0.207 0.000 1.187 87 P CA 0.146 62.989 63.100 -0.428 0.000 0.766 87 P CB 0.628 31.907 31.700 -0.701 0.000 0.820 88 L N 5.874 127.011 121.223 -0.143 0.000 2.431 88 L HA 0.296 4.645 4.340 0.015 0.000 0.260 88 L C -1.149 175.684 176.870 -0.062 0.000 1.098 88 L CA -1.953 52.833 54.840 -0.090 0.000 0.800 88 L CB 0.577 42.594 42.059 -0.070 0.000 1.210 88 L HN 0.296 nan 8.230 nan 0.000 0.465 89 P HA -0.145 nan 4.420 nan 0.000 0.217 89 P C 0.460 177.751 177.300 -0.016 0.000 1.148 89 P CA 1.189 64.280 63.100 -0.015 0.000 0.828 89 P CB 0.005 31.695 31.700 -0.016 0.000 0.783 90 N N -2.010 116.669 118.700 -0.035 0.000 2.280 90 N HA 0.004 4.753 4.740 0.015 0.000 0.192 90 N C 0.612 176.016 175.510 -0.177 0.000 1.109 90 N CA 0.799 53.814 53.050 -0.058 0.000 0.855 90 N CB -0.804 37.677 38.487 -0.010 0.000 0.974 90 N HN 0.154 nan 8.380 nan 0.000 0.482 91 T N -3.989 110.470 114.554 -0.158 0.000 3.182 91 T HA 0.259 4.618 4.350 0.015 0.000 0.277 91 T C 1.299 175.867 174.700 -0.220 0.000 1.013 91 T CA -0.357 61.606 62.100 -0.227 0.000 0.900 91 T CB -0.953 67.931 68.868 0.027 0.000 1.098 91 T HN 0.089 nan 8.240 nan 0.000 0.543 92 C N 1.272 120.465 119.300 -0.178 0.000 2.457 92 C HA 0.232 4.700 4.460 0.015 0.000 0.278 92 C C 3.044 177.829 174.990 -0.341 0.000 1.309 92 C CA 0.804 59.713 59.018 -0.182 0.000 1.735 92 C CB -1.235 26.570 27.740 0.108 0.000 1.992 92 C HN 0.773 nan 8.230 nan 0.000 0.493 93 G N -0.361 108.286 108.800 -0.256 0.000 2.418 93 G HA2 -0.196 3.773 3.960 0.015 0.000 0.217 93 G HA3 -0.196 3.773 3.960 0.015 0.000 0.217 93 G C 1.126 175.983 174.900 -0.072 0.000 1.158 93 G CA 0.822 45.811 45.100 -0.185 0.000 0.771 93 G HN 0.733 nan 8.290 nan 0.000 0.545 94 H N -1.202 117.841 119.070 -0.045 0.000 2.353 94 H HA -0.040 4.525 4.556 0.015 0.000 0.300 94 H C 2.214 177.467 175.328 -0.124 0.000 1.090 94 H CA 1.060 57.069 56.048 -0.065 0.000 1.327 94 H CB -0.151 29.571 29.762 -0.067 0.000 1.383 94 H HN 0.369 nan 8.280 nan 0.000 0.508 95 F N 0.494 120.297 119.950 -0.246 0.000 2.069 95 F HA -0.253 4.283 4.527 0.015 0.000 0.298 95 F C 1.580 177.091 175.800 -0.482 0.000 1.113 95 F CA 1.470 59.185 58.000 -0.476 0.000 1.214 95 F CB -0.434 38.103 39.000 -0.771 0.000 0.978 95 F HN 0.115 nan 8.300 nan 0.000 0.474 96 W N 0.822 122.083 121.300 -0.064 0.000 2.467 96 W HA -0.056 4.613 4.660 0.015 0.000 0.275 96 W C 2.527 179.014 176.519 -0.054 0.000 1.239 96 W CA 1.005 58.297 57.345 -0.090 0.000 1.266 96 W CB -0.448 28.926 29.460 -0.144 0.000 1.112 96 W HN 0.164 nan 8.180 nan 0.000 0.576 97 E N 0.902 121.170 120.200 0.114 0.000 2.077 97 E HA -0.292 4.067 4.350 0.015 0.000 0.193 97 E C 2.151 178.765 176.600 0.024 0.000 0.989 97 E CA 1.647 58.107 56.400 0.100 0.000 0.800 97 E CB -0.364 29.377 29.700 0.069 0.000 0.746 97 E HN 0.299 nan 8.360 nan 0.000 0.452 98 M N 0.407 119.935 119.600 -0.120 0.000 2.086 98 M HA -0.163 4.326 4.480 0.015 0.000 0.261 98 M C 2.093 178.272 176.300 -0.202 0.000 1.067 98 M CA 1.477 56.648 55.300 -0.214 0.000 1.116 98 M CB -0.020 32.387 32.600 -0.321 0.000 1.348 98 M HN 0.092 nan 8.290 nan 0.000 0.407 99 V N 0.161 119.928 119.914 -0.245 0.000 2.332 99 V HA -0.320 3.809 4.120 0.015 0.000 0.248 99 V C 2.153 178.262 176.094 0.026 0.000 1.055 99 V CA 2.273 64.490 62.300 -0.137 0.000 1.038 99 V CB -1.087 30.719 31.823 -0.029 0.000 0.651 99 V HN 0.777 nan 8.190 nan 0.000 0.450 100 W N 1.173 122.466 121.300 -0.011 0.000 2.354 100 W HA -0.168 4.501 4.660 0.015 0.000 0.315 100 W C 2.337 178.827 176.519 -0.047 0.000 1.206 100 W CA 2.069 59.419 57.345 0.007 0.000 1.290 100 W CB -0.222 29.258 29.460 0.034 0.000 1.152 100 W HN 0.359 nan 8.180 nan 0.000 0.489 101 E N -0.311 119.928 120.200 0.065 0.000 2.150 101 E HA -0.235 4.124 4.350 0.015 0.000 0.193 101 E C 1.972 178.475 176.600 -0.163 0.000 0.985 101 E CA 1.024 57.354 56.400 -0.117 0.000 0.814 101 E CB -0.193 29.241 29.700 -0.444 0.000 0.752 101 E HN 0.206 nan 8.360 nan 0.000 0.466 102 Q N 0.224 119.931 119.800 -0.155 0.000 2.403 102 Q HA 0.028 4.376 4.340 0.015 0.000 0.203 102 Q C 0.017 175.946 176.000 -0.118 0.000 0.932 102 Q CA 0.306 56.037 55.803 -0.120 0.000 0.945 102 Q CB 0.447 29.111 28.738 -0.123 0.000 1.045 102 Q HN 0.065 nan 8.270 nan 0.000 0.511 103 K N 0.033 120.328 120.400 -0.176 0.000 3.069 103 K HA -0.117 4.212 4.320 0.015 0.000 0.267 103 K C -0.530 176.012 176.600 -0.097 0.000 1.082 103 K CA 0.508 56.685 56.287 -0.183 0.000 0.782 103 K CB -2.151 30.262 32.500 -0.145 0.000 1.230 103 K HN 0.065 nan 8.250 nan 0.000 0.488 104 S N -0.060 115.584 115.700 -0.093 0.000 2.572 104 S HA 0.175 4.654 4.470 0.015 0.000 0.279 104 S C 1.387 175.944 174.600 -0.072 0.000 1.341 104 S CA -0.406 57.755 58.200 -0.066 0.000 1.043 104 S CB 1.475 64.629 63.200 -0.076 0.000 0.887 104 S HN 0.407 nan 8.310 nan 0.000 0.516 105 R N 1.700 122.119 120.500 -0.134 0.000 2.175 105 R HA 0.270 4.619 4.340 0.015 0.000 0.202 105 R C 0.664 176.924 176.300 -0.066 0.000 1.018 105 R CA 0.790 56.748 56.100 -0.237 0.000 1.029 105 R CB -0.165 29.681 30.300 -0.757 0.000 0.959 105 R HN 0.702 nan 8.270 nan 0.000 0.480 106 G N -0.827 107.969 108.800 -0.006 0.000 2.619 106 G HA2 0.571 4.540 3.960 0.015 0.000 0.296 106 G HA3 0.571 4.540 3.960 0.015 0.000 0.296 106 G C -1.792 173.181 174.900 0.123 0.000 1.334 106 G CA -0.503 44.663 45.100 0.110 0.000 0.934 106 G HN -0.005 nan 8.290 nan 0.000 0.476 107 V N 0.483 120.520 119.914 0.204 0.000 2.540 107 V HA 0.545 4.674 4.120 0.015 0.000 0.302 107 V C -0.438 175.711 176.094 0.092 0.000 1.035 107 V CA -0.683 61.736 62.300 0.197 0.000 0.873 107 V CB 1.813 33.892 31.823 0.427 0.000 0.992 107 V HN 0.565 nan 8.190 nan 0.000 0.428 108 V N 5.991 125.897 119.914 -0.012 0.000 2.384 108 V HA 0.506 4.635 4.120 0.015 0.000 0.287 108 V C -0.136 175.809 176.094 -0.248 0.000 1.020 108 V CA -0.349 61.870 62.300 -0.134 0.000 0.850 108 V CB 1.540 33.118 31.823 -0.409 0.000 0.987 108 V HN 0.899 nan 8.190 nan 0.000 0.436 109 M N 5.942 125.367 119.600 -0.292 0.000 2.243 109 M HA 0.534 5.022 4.480 0.015 0.000 0.324 109 M C -0.683 175.480 176.300 -0.228 0.000 1.031 109 M CA -0.432 54.548 55.300 -0.534 0.000 0.949 109 M CB 1.290 33.553 32.600 -0.560 0.000 1.615 109 M HN 0.574 nan 8.290 nan 0.000 0.430 110 L N 5.099 126.160 121.223 -0.271 0.000 2.910 110 L HA 0.338 4.687 4.340 0.015 0.000 0.252 110 L C -0.070 176.796 176.870 -0.006 0.000 1.195 110 L CA -0.400 54.397 54.840 -0.070 0.000 1.003 110 L CB -0.601 41.364 42.059 -0.156 0.000 1.328 110 L HN 0.702 nan 8.230 nan 0.000 0.540 111 N N -0.591 118.136 118.700 0.044 0.000 2.647 111 N HA 0.448 5.196 4.740 0.015 0.000 0.266 111 N C -0.907 174.773 175.510 0.284 0.000 1.373 111 N CA -0.886 52.230 53.050 0.111 0.000 0.807 111 N CB 1.723 40.244 38.487 0.057 0.000 1.513 111 N HN -0.064 nan 8.380 nan 0.000 0.505 112 R N -0.137 120.513 120.500 0.250 0.000 2.598 112 R HA 0.418 4.767 4.340 0.015 0.000 0.279 112 R C 1.257 177.695 176.300 0.230 0.000 0.984 112 R CA -0.856 55.428 56.100 0.306 0.000 0.999 112 R CB 1.659 32.072 30.300 0.188 0.000 1.114 112 R HN 0.321 nan 8.270 nan 0.000 0.493 113 V N 1.193 121.250 119.914 0.239 0.000 2.332 113 V HA -0.184 3.944 4.120 0.015 0.000 0.248 113 V C 0.796 176.947 176.094 0.096 0.000 1.055 113 V CA 1.635 64.027 62.300 0.155 0.000 1.038 113 V CB -0.292 31.584 31.823 0.089 0.000 0.651 113 V HN 0.600 nan 8.190 nan 0.000 0.450 114 M N -0.049 119.602 119.600 0.084 0.000 2.253 114 M HA 0.467 4.956 4.480 0.015 0.000 0.314 114 M C -1.034 175.300 176.300 0.056 0.000 1.019 114 M CA -0.055 55.278 55.300 0.054 0.000 0.932 114 M CB 1.702 34.323 32.600 0.035 0.000 1.606 114 M HN 0.146 nan 8.290 nan 0.000 0.430 115 E N 3.879 124.103 120.200 0.040 0.000 2.263 115 E HA 0.329 4.688 4.350 0.015 0.000 0.268 115 E C -1.008 175.593 176.600 0.001 0.000 0.884 115 E CA -0.761 55.654 56.400 0.025 0.000 0.766 115 E CB 1.437 31.149 29.700 0.022 0.000 1.196 115 E HN 0.715 nan 8.360 nan 0.000 0.416 116 K N 1.357 121.757 120.400 0.000 0.000 3.156 116 K HA -0.289 4.039 4.320 0.015 0.000 0.266 116 K C 0.475 177.080 176.600 0.010 0.000 0.966 116 K CA 0.929 57.215 56.287 -0.001 0.000 0.719 116 K CB -2.482 29.985 32.500 -0.055 0.000 1.333 116 K HN 0.971 nan 8.250 nan 0.000 0.468 117 G N -1.169 107.642 108.800 0.017 0.000 2.166 117 G HA2 -0.384 3.585 3.960 0.015 0.000 0.260 117 G HA3 -0.384 3.585 3.960 0.015 0.000 0.260 117 G C -0.055 174.854 174.900 0.016 0.000 0.986 117 G CA 0.488 45.598 45.100 0.018 0.000 0.683 117 G HN 1.108 nan 8.290 nan 0.000 0.527 118 S N -0.585 115.125 115.700 0.015 0.000 2.502 118 S HA 0.710 5.189 4.470 0.015 0.000 0.304 118 S C 0.265 174.880 174.600 0.025 0.000 1.097 118 S CA -0.854 57.358 58.200 0.019 0.000 1.045 118 S CB 0.847 64.058 63.200 0.019 0.000 1.019 118 S HN 0.507 nan 8.310 nan 0.000 0.481 119 L N 5.505 126.741 121.223 0.021 0.000 2.361 119 L HA 0.351 4.700 4.340 0.015 0.000 0.278 119 L C 0.964 177.854 176.870 0.033 0.000 1.113 119 L CA -0.483 54.370 54.840 0.023 0.000 0.849 119 L CB 0.593 42.656 42.059 0.006 0.000 1.155 119 L HN 0.647 nan 8.230 nan 0.000 0.452 120 K N 2.248 122.681 120.400 0.055 0.000 2.334 120 K HA 0.171 4.500 4.320 0.015 0.000 0.195 120 K C 0.185 176.829 176.600 0.072 0.000 1.045 120 K CA 0.296 56.628 56.287 0.076 0.000 1.004 120 K CB 0.165 32.719 32.500 0.091 0.000 0.837 120 K HN 0.779 nan 8.250 nan 0.000 0.510 121 C N -2.313 117.028 119.300 0.069 0.000 3.253 121 C HA 0.763 5.231 4.460 0.015 0.000 0.342 121 C C -0.497 174.529 174.990 0.060 0.000 1.306 121 C CA -1.336 57.714 59.018 0.053 0.000 1.207 121 C CB 0.669 28.468 27.740 0.098 0.000 1.479 121 C HN 0.296 nan 8.230 nan 0.000 0.469 122 A N 0.927 123.771 122.820 0.040 0.000 2.346 122 A HA 0.569 4.898 4.320 0.015 0.000 0.252 122 A C 0.245 177.870 177.584 0.069 0.000 1.089 122 A CA 0.119 52.180 52.037 0.039 0.000 0.797 122 A CB 0.204 19.221 19.000 0.028 0.000 1.047 122 A HN 1.281 nan 8.150 nan 0.000 0.494 123 Q N 0.931 120.690 119.800 -0.068 0.000 2.534 123 Q HA 0.258 4.607 4.340 0.015 0.000 0.223 123 Q C -0.274 175.611 176.000 -0.191 0.000 1.239 123 Q CA 0.265 55.875 55.803 -0.322 0.000 0.936 123 Q CB -0.512 28.010 28.738 -0.361 0.000 1.457 123 Q HN 0.697 nan 8.270 nan 0.000 0.547 124 Y N 1.429 121.714 120.300 -0.026 0.000 2.490 124 Y HA 0.328 4.886 4.550 0.015 0.000 0.281 124 Y C -0.623 175.623 175.900 0.577 0.000 1.174 124 Y CA -1.135 57.113 58.100 0.247 0.000 1.295 124 Y CB -0.371 38.112 38.460 0.038 0.000 1.062 124 Y HN 0.407 nan 8.280 nan 0.000 0.522 125 W N 0.345 121.592 121.300 -0.088 0.000 2.950 125 W HA 0.772 5.441 4.660 0.015 0.000 0.340 125 W C -3.189 173.273 176.519 -0.095 0.000 1.139 125 W CA -3.155 54.160 57.345 -0.050 0.000 1.188 125 W CB 0.835 30.134 29.460 -0.268 0.000 1.426 125 W HN -0.324 nan 8.180 nan 0.000 0.531 126 P HA 0.070 nan 4.420 nan 0.000 0.276 126 P C -0.282 176.932 177.300 -0.143 0.000 1.230 126 P CA 0.289 63.296 63.100 -0.156 0.000 0.776 126 P CB 1.681 33.335 31.700 -0.077 0.000 0.888 127 Q N 1.020 120.693 119.800 -0.211 0.000 2.408 127 Q HA 0.057 4.405 4.340 0.015 0.000 0.205 127 Q C 0.720 176.699 176.000 -0.035 0.000 0.919 127 Q CA 0.671 56.406 55.803 -0.114 0.000 0.932 127 Q CB 0.416 29.052 28.738 -0.170 0.000 1.058 127 Q HN 0.448 nan 8.270 nan 0.000 0.517 128 K N 0.540 120.910 120.400 -0.051 0.000 2.324 128 K HA 0.155 4.483 4.320 0.015 0.000 0.253 128 K C -0.243 176.341 176.600 -0.028 0.000 0.932 128 K CA -0.162 56.105 56.287 -0.035 0.000 0.799 128 K CB 1.483 33.954 32.500 -0.049 0.000 1.154 128 K HN -0.213 nan 8.250 nan 0.000 0.425 129 E N 1.450 121.641 120.200 -0.016 0.000 2.110 129 E HA -0.160 4.199 4.350 0.015 0.000 0.193 129 E C 0.659 177.243 176.600 -0.028 0.000 0.988 129 E CA 1.279 57.670 56.400 -0.016 0.000 0.804 129 E CB 0.261 29.955 29.700 -0.010 0.000 0.745 129 E HN 0.512 nan 8.360 nan 0.000 0.458 130 E N 0.333 120.515 120.200 -0.031 0.000 2.482 130 E HA -0.019 4.340 4.350 0.015 0.000 0.196 130 E C -0.037 176.535 176.600 -0.047 0.000 1.047 130 E CA 0.509 56.888 56.400 -0.035 0.000 0.869 130 E CB 0.280 29.961 29.700 -0.031 0.000 0.836 130 E HN 0.005 nan 8.360 nan 0.000 0.520 131 K N 2.201 122.567 120.400 -0.056 0.000 2.484 131 K HA 0.146 4.474 4.320 0.015 0.000 0.226 131 K C 0.141 176.686 176.600 -0.091 0.000 1.031 131 K CA -0.184 56.059 56.287 -0.074 0.000 1.026 131 K CB 0.881 33.333 32.500 -0.079 0.000 1.412 131 K HN 0.232 nan 8.250 nan 0.000 0.492 132 E N 2.247 122.390 120.200 -0.095 0.000 2.409 132 E HA 0.188 4.546 4.350 0.015 0.000 0.257 132 E C -0.400 176.096 176.600 -0.173 0.000 1.150 132 E CA -0.169 56.160 56.400 -0.118 0.000 0.942 132 E CB 0.837 30.472 29.700 -0.109 0.000 0.979 132 E HN 0.247 nan 8.360 nan 0.000 0.447 133 M N 1.864 121.323 119.600 -0.235 0.000 2.311 133 M HA 0.397 4.886 4.480 0.015 0.000 0.325 133 M C -0.893 175.063 176.300 -0.573 0.000 1.061 133 M CA -0.597 54.460 55.300 -0.405 0.000 0.957 133 M CB 1.559 33.896 32.600 -0.438 0.000 1.646 133 M HN 0.482 nan 8.290 nan 0.000 0.434 134 I N 3.146 123.366 120.570 -0.582 0.000 2.378 134 I HA 0.347 4.525 4.170 0.015 0.000 0.291 134 I C -1.237 174.512 176.117 -0.614 0.000 0.992 134 I CA -0.505 60.508 61.300 -0.477 0.000 1.154 134 I CB 1.391 39.249 38.000 -0.237 0.000 1.315 134 I HN 0.533 nan 8.210 nan 0.000 0.448 135 F N 4.971 124.913 119.950 -0.015 0.000 2.291 135 F HA 0.315 4.851 4.527 0.015 0.000 0.368 135 F C 1.423 177.221 175.800 -0.004 0.000 1.085 135 F CA -0.562 57.446 58.000 0.013 0.000 1.165 135 F CB 0.415 39.458 39.000 0.071 0.000 1.429 135 F HN 0.499 nan 8.300 nan 0.000 0.503 136 E N 0.908 121.149 120.200 0.068 0.000 2.204 136 E HA -0.207 4.152 4.350 0.015 0.000 0.195 136 E C 1.454 178.093 176.600 0.064 0.000 0.990 136 E CA 1.441 57.865 56.400 0.039 0.000 0.821 136 E CB 0.030 29.734 29.700 0.007 0.000 0.750 136 E HN 0.647 nan 8.360 nan 0.000 0.477 137 D N 0.283 120.739 120.400 0.093 0.000 2.224 137 D HA -0.110 4.539 4.640 0.015 0.000 0.205 137 D C 1.647 178.009 176.300 0.103 0.000 0.965 137 D CA 1.448 55.502 54.000 0.089 0.000 0.852 137 D CB -0.329 40.522 40.800 0.085 0.000 0.947 137 D HN 0.188 nan 8.370 nan 0.000 0.494 138 T N -3.612 111.015 114.554 0.122 0.000 3.132 138 T HA 0.139 4.497 4.350 0.015 0.000 0.274 138 T C 0.266 174.996 174.700 0.050 0.000 1.011 138 T CA -0.530 61.630 62.100 0.101 0.000 0.899 138 T CB -0.305 68.639 68.868 0.125 0.000 1.089 138 T HN -0.056 nan 8.240 nan 0.000 0.543 139 N N 1.306 120.034 118.700 0.046 0.000 2.738 139 N HA -0.110 4.639 4.740 0.015 0.000 0.249 139 N C -0.952 174.528 175.510 -0.051 0.000 1.047 139 N CA 0.487 53.529 53.050 -0.013 0.000 0.707 139 N CB -1.594 36.863 38.487 -0.050 0.000 0.937 139 N HN 0.590 nan 8.380 nan 0.000 0.545 140 L N -0.372 120.879 121.223 0.046 0.000 2.401 140 L HA 0.492 4.841 4.340 0.015 0.000 0.266 140 L C 0.211 177.145 176.870 0.106 0.000 0.991 140 L CA -0.666 54.203 54.840 0.049 0.000 0.818 140 L CB 2.521 44.667 42.059 0.146 0.000 1.321 140 L HN -0.012 nan 8.230 nan 0.000 0.413 141 K N 2.496 122.898 120.400 0.004 0.000 2.316 141 K HA 0.731 5.060 4.320 0.015 0.000 0.251 141 K C -1.879 174.684 176.600 -0.061 0.000 0.934 141 K CA -0.689 55.562 56.287 -0.060 0.000 0.802 141 K CB 2.214 34.663 32.500 -0.083 0.000 1.171 141 K HN 0.398 nan 8.250 nan 0.000 0.426 142 L N 2.512 123.667 121.223 -0.112 0.000 2.409 142 L HA 0.503 4.852 4.340 0.015 0.000 0.272 142 L C -1.466 175.333 176.870 -0.119 0.000 0.980 142 L CA 0.119 54.870 54.840 -0.150 0.000 0.826 142 L CB 2.230 44.164 42.059 -0.208 0.000 1.268 142 L HN 0.698 nan 8.230 nan 0.000 0.407 143 T N 4.995 119.495 114.554 -0.089 0.000 2.841 143 T HA 0.481 4.839 4.350 0.015 0.000 0.283 143 T C -0.966 173.714 174.700 -0.033 0.000 1.000 143 T CA -0.428 61.638 62.100 -0.058 0.000 0.977 143 T CB 1.596 70.437 68.868 -0.045 0.000 0.979 143 T HN 0.499 nan 8.240 nan 0.000 0.446 144 L N 4.033 125.249 121.223 -0.012 0.000 2.313 144 L HA 0.432 4.781 4.340 0.015 0.000 0.282 144 L C 0.569 177.441 176.870 0.003 0.000 1.092 144 L CA 0.221 55.069 54.840 0.014 0.000 0.831 144 L CB -0.203 41.880 42.059 0.040 0.000 1.159 144 L HN 0.747 nan 8.230 nan 0.000 0.442 145 I N 2.233 122.805 120.570 0.003 0.000 2.628 145 I HA 0.095 4.273 4.170 0.015 0.000 0.255 145 I C 0.456 176.574 176.117 0.002 0.000 1.119 145 I CA 0.688 61.989 61.300 0.001 0.000 1.448 145 I CB 0.005 38.007 38.000 0.003 0.000 1.133 145 I HN 0.780 nan 8.210 nan 0.000 0.438 146 S N -0.190 115.511 115.700 0.001 0.000 2.567 146 S HA 0.485 4.963 4.470 0.015 0.000 0.270 146 S C -0.989 173.609 174.600 -0.005 0.000 1.152 146 S CA -0.853 57.346 58.200 -0.003 0.000 0.835 146 S CB 2.565 65.759 63.200 -0.009 0.000 1.115 146 S HN 0.191 nan 8.310 nan 0.000 0.459 147 E N 0.393 120.589 120.200 -0.007 0.000 2.263 147 E HA 0.444 4.803 4.350 0.015 0.000 0.268 147 E C -2.200 174.380 176.600 -0.034 0.000 0.884 147 E CA -0.388 56.007 56.400 -0.009 0.000 0.766 147 E CB 1.626 31.341 29.700 0.025 0.000 1.196 147 E HN 0.587 nan 8.360 nan 0.000 0.416 148 D N 5.329 125.688 120.400 -0.068 0.000 2.440 148 D HA 0.303 4.952 4.640 0.015 0.000 0.252 148 D C -0.821 175.381 176.300 -0.162 0.000 1.180 148 D CA -0.425 53.517 54.000 -0.097 0.000 0.894 148 D CB 0.602 41.347 40.800 -0.093 0.000 1.111 148 D HN 0.452 nan 8.370 nan 0.000 0.544 149 I N 3.947 124.434 120.570 -0.139 0.000 2.352 149 I HA 0.195 4.374 4.170 0.015 0.000 0.290 149 I C 0.795 176.773 176.117 -0.231 0.000 1.036 149 I CA -0.415 60.777 61.300 -0.181 0.000 1.336 149 I CB 0.657 38.594 38.000 -0.106 0.000 1.407 149 I HN -0.011 nan 8.210 nan 0.000 0.497 150 K N 3.583 123.754 120.400 -0.382 0.000 2.316 150 K HA 0.459 4.787 4.320 0.015 0.000 0.234 150 K C 0.880 177.342 176.600 -0.230 0.000 1.054 150 K CA -0.763 55.306 56.287 -0.364 0.000 0.879 150 K CB 1.246 33.324 32.500 -0.704 0.000 1.252 150 K HN 0.375 nan 8.250 nan 0.000 0.471 151 S N 0.334 116.005 115.700 -0.047 0.000 2.359 151 S HA -0.178 4.300 4.470 0.015 0.000 0.224 151 S C 1.670 176.333 174.600 0.105 0.000 1.035 151 S CA 1.893 60.141 58.200 0.080 0.000 1.018 151 S CB -0.315 63.012 63.200 0.211 0.000 0.876 151 S HN 0.674 nan 8.310 nan 0.000 0.448 152 Y N -0.448 119.857 120.300 0.008 0.000 2.445 152 Y HA 0.559 5.118 4.550 0.014 0.000 0.247 152 Y C 0.242 176.100 175.900 -0.069 0.000 1.129 152 Y CA -1.250 56.814 58.100 -0.059 0.000 1.251 152 Y CB 0.034 38.523 38.460 0.048 0.000 1.176 152 Y HN 0.328 nan 8.280 nan 0.000 0.522 153 Y N -1.783 118.237 120.300 -0.468 0.000 2.689 153 Y HA 0.790 5.349 4.550 0.016 0.000 0.333 153 Y C -1.473 174.311 175.900 -0.193 0.000 1.208 153 Y CA -2.124 55.791 58.100 -0.308 0.000 1.055 153 Y CB 1.204 39.628 38.460 -0.061 0.000 1.304 153 Y HN -0.169 nan 8.280 nan 0.000 0.455 154 T N 2.130 116.599 114.554 -0.142 0.000 2.886 154 T HA 0.556 4.915 4.350 0.015 0.000 0.292 154 T C -1.692 172.985 174.700 -0.038 0.000 1.012 154 T CA -0.696 61.283 62.100 -0.201 0.000 0.982 154 T CB 1.650 70.464 68.868 -0.090 0.000 1.018 154 T HN 0.827 nan 8.240 nan 0.000 0.451 155 V N 4.699 124.518 119.914 -0.157 0.000 2.417 155 V HA 0.699 4.828 4.120 0.015 0.000 0.291 155 V C -0.829 175.148 176.094 -0.194 0.000 1.024 155 V CA -0.594 61.540 62.300 -0.276 0.000 0.861 155 V CB 1.150 32.741 31.823 -0.387 0.000 0.985 155 V HN 0.788 nan 8.190 nan 0.000 0.436 156 R N 4.723 125.121 120.500 -0.170 0.000 2.803 156 R HA 0.600 4.949 4.340 0.015 0.000 0.276 156 R C -1.163 175.092 176.300 -0.076 0.000 0.978 156 R CA -0.750 55.303 56.100 -0.078 0.000 0.939 156 R CB 2.392 32.669 30.300 -0.037 0.000 1.179 156 R HN 0.707 nan 8.270 nan 0.000 0.472 157 Q N 2.156 121.933 119.800 -0.039 0.000 2.293 157 Q HA 0.472 4.821 4.340 0.015 0.000 0.261 157 Q C -0.974 175.025 176.000 -0.000 0.000 0.960 157 Q CA -0.560 55.234 55.803 -0.016 0.000 0.882 157 Q CB 2.125 30.857 28.738 -0.010 0.000 1.275 157 Q HN 0.305 nan 8.270 nan 0.000 0.445 158 L N 1.568 122.798 121.223 0.011 0.000 2.365 158 L HA 0.465 4.814 4.340 0.015 0.000 0.273 158 L C -0.360 176.505 176.870 -0.009 0.000 1.000 158 L CA -0.660 54.173 54.840 -0.012 0.000 0.819 158 L CB 2.138 44.170 42.059 -0.043 0.000 1.284 158 L HN 0.582 nan 8.230 nan 0.000 0.418 159 E N 2.810 122.998 120.200 -0.021 0.000 2.115 159 E HA 0.376 4.735 4.350 0.015 0.000 0.282 159 E C -1.443 175.149 176.600 -0.012 0.000 0.987 159 E CA -0.806 55.597 56.400 0.005 0.000 0.797 159 E CB 1.465 31.171 29.700 0.009 0.000 1.086 159 E HN 0.344 nan 8.360 nan 0.000 0.397 160 L N 4.666 125.921 121.223 0.053 0.000 2.287 160 L HA 0.385 4.733 4.340 0.015 0.000 0.287 160 L C -0.849 176.128 176.870 0.177 0.000 1.022 160 L CA -0.136 54.753 54.840 0.082 0.000 0.814 160 L CB 1.435 43.609 42.059 0.191 0.000 1.217 160 L HN 0.593 nan 8.230 nan 0.000 0.420 161 E N 3.921 124.141 120.200 0.034 0.000 2.158 161 E HA 0.220 4.578 4.350 0.015 0.000 0.271 161 E C -0.934 175.515 176.600 -0.251 0.000 0.911 161 E CA -0.759 55.618 56.400 -0.038 0.000 0.767 161 E CB 1.028 30.709 29.700 -0.032 0.000 1.120 161 E HN 0.620 nan 8.360 nan 0.000 0.405 162 N N 5.350 123.748 118.700 -0.503 0.000 2.401 162 N HA 0.043 4.792 4.740 0.015 0.000 0.255 162 N C 0.723 176.057 175.510 -0.294 0.000 1.110 162 N CA 0.137 52.779 53.050 -0.679 0.000 0.949 162 N CB 0.715 38.606 38.487 -0.993 0.000 1.110 162 N HN 0.680 nan 8.380 nan 0.000 0.490 163 L N 2.431 123.527 121.223 -0.212 0.000 2.362 163 L HA -0.089 4.260 4.340 0.015 0.000 0.219 163 L C 1.751 178.566 176.870 -0.092 0.000 1.134 163 L CA 0.812 55.581 54.840 -0.118 0.000 0.807 163 L CB -0.208 41.799 42.059 -0.086 0.000 0.927 163 L HN 0.506 nan 8.230 nan 0.000 0.447 164 T N -1.666 112.822 114.554 -0.110 0.000 2.851 164 T HA -0.103 4.256 4.350 0.015 0.000 0.262 164 T C 1.886 176.559 174.700 -0.045 0.000 1.043 164 T CA 1.793 63.853 62.100 -0.067 0.000 1.140 164 T CB -0.071 68.760 68.868 -0.063 0.000 0.872 164 T HN 0.496 nan 8.240 nan 0.000 0.446 165 T N -1.882 112.638 114.554 -0.056 0.000 2.990 165 T HA 0.218 4.577 4.350 0.015 0.000 0.250 165 T C 1.000 175.702 174.700 0.003 0.000 1.041 165 T CA 0.292 62.387 62.100 -0.007 0.000 1.010 165 T CB 0.094 68.983 68.868 0.035 0.000 1.003 165 T HN 0.127 nan 8.240 nan 0.000 0.499 166 Q N 0.347 120.132 119.800 -0.025 0.000 2.342 166 Q HA -0.159 4.190 4.340 0.015 0.000 0.196 166 Q C 0.003 176.028 176.000 0.041 0.000 0.629 166 Q CA 1.242 57.041 55.803 -0.005 0.000 1.365 166 Q CB -1.880 26.861 28.738 0.006 0.000 1.406 166 Q HN 0.898 nan 8.270 nan 0.000 0.840 167 E N 0.591 120.843 120.200 0.088 0.000 2.373 167 E HA 0.317 4.676 4.350 0.015 0.000 0.267 167 E C -0.152 176.618 176.600 0.283 0.000 1.032 167 E CA 0.744 57.272 56.400 0.213 0.000 0.889 167 E CB 0.634 30.554 29.700 0.367 0.000 0.984 167 E HN 0.280 nan 8.360 nan 0.000 0.425 168 T N 1.896 116.612 114.554 0.270 0.000 2.907 168 T HA 0.682 5.040 4.350 0.015 0.000 0.292 168 T C -0.374 174.472 174.700 0.244 0.000 1.043 168 T CA -1.027 61.233 62.100 0.266 0.000 1.003 168 T CB 1.576 70.523 68.868 0.132 0.000 1.084 168 T HN 0.493 nan 8.240 nan 0.000 0.483 169 R N 0.628 121.273 120.500 0.241 0.000 2.725 169 R HA 0.473 4.822 4.340 0.015 0.000 0.277 169 R C -0.977 175.379 176.300 0.094 0.000 0.987 169 R CA -0.875 55.289 56.100 0.106 0.000 0.901 169 R CB 2.429 32.724 30.300 -0.008 0.000 1.207 169 R HN 0.704 nan 8.270 nan 0.000 0.463 170 E N 2.555 122.788 120.200 0.054 0.000 2.197 170 E HA 0.339 4.698 4.350 0.015 0.000 0.281 170 E C -0.385 176.244 176.600 0.048 0.000 0.995 170 E CA -0.580 55.849 56.400 0.048 0.000 0.808 170 E CB 1.404 31.125 29.700 0.036 0.000 1.093 170 E HN 0.175 nan 8.360 nan 0.000 0.394 171 I N 3.653 124.269 120.570 0.076 0.000 2.474 171 I HA 0.304 4.482 4.170 0.015 0.000 0.294 171 I C -0.104 176.082 176.117 0.115 0.000 1.005 171 I CA -0.741 60.632 61.300 0.122 0.000 1.113 171 I CB 1.157 39.307 38.000 0.251 0.000 1.289 171 I HN 0.419 nan 8.210 nan 0.000 0.436 172 L N 5.336 126.630 121.223 0.118 0.000 2.292 172 L HA 0.366 4.715 4.340 0.015 0.000 0.284 172 L C 0.155 177.114 176.870 0.148 0.000 1.065 172 L CA -0.405 54.483 54.840 0.080 0.000 0.806 172 L CB 0.798 42.951 42.059 0.156 0.000 1.175 172 L HN 0.524 nan 8.230 nan 0.000 0.431 173 H N 4.139 123.145 119.070 -0.107 0.000 2.595 173 H HA 0.327 4.892 4.556 0.015 0.000 0.313 173 H C -1.542 173.672 175.328 -0.190 0.000 1.023 173 H CA -0.592 55.414 56.048 -0.069 0.000 1.218 173 H CB 1.003 30.663 29.762 -0.170 0.000 1.403 173 H HN 0.379 nan 8.280 nan 0.000 0.477 174 F N 4.586 124.445 119.950 -0.152 0.000 2.332 174 F HA 0.169 4.706 4.527 0.016 0.000 0.368 174 F C 0.392 176.259 175.800 0.112 0.000 1.110 174 F CA -0.454 57.587 58.000 0.068 0.000 1.087 174 F CB 0.643 39.621 39.000 -0.035 0.000 1.235 174 F HN 0.566 nan 8.300 nan 0.000 0.470 175 H N 4.329 123.477 119.070 0.130 0.000 2.638 175 H HA 0.198 4.763 4.556 0.014 0.000 0.303 175 H C -1.234 174.130 175.328 0.059 0.000 1.034 175 H CA -0.886 55.147 56.048 -0.026 0.000 1.225 175 H CB 0.695 30.380 29.762 -0.128 0.000 1.394 175 H HN 0.669 nan 8.280 nan 0.000 0.477 176 Y N 5.152 125.357 120.300 -0.160 0.000 2.436 176 Y HA 0.009 4.568 4.550 0.016 0.000 0.343 176 Y C 0.969 176.770 175.900 -0.165 0.000 1.008 176 Y CA 0.265 58.071 58.100 -0.489 0.000 1.241 176 Y CB 0.878 38.837 38.460 -0.836 0.000 1.153 176 Y HN 0.720 nan 8.280 nan 0.000 0.521 177 T N -1.317 112.938 114.554 -0.499 0.000 3.054 177 T HA 0.019 4.377 4.350 0.015 0.000 0.255 177 T C 0.850 175.381 174.700 -0.281 0.000 1.035 177 T CA 0.488 62.339 62.100 -0.415 0.000 0.941 177 T CB -0.217 68.378 68.868 -0.454 0.000 1.026 177 T HN 0.673 nan 8.240 nan 0.000 0.533 178 T N -2.697 111.585 114.554 -0.453 0.000 3.182 178 T HA 0.217 4.576 4.350 0.015 0.000 0.277 178 T C 0.086 174.779 174.700 -0.012 0.000 1.013 178 T CA -0.829 61.128 62.100 -0.238 0.000 0.900 178 T CB -0.320 68.389 68.868 -0.265 0.000 1.098 178 T HN 0.456 nan 8.240 nan 0.000 0.543 179 W N 5.142 126.463 121.300 0.034 0.000 2.322 179 W HA 0.240 4.908 4.660 0.014 0.000 0.328 179 W C -2.313 174.213 176.519 0.012 0.000 1.395 179 W CA -2.032 55.396 57.345 0.138 0.000 1.267 179 W CB 0.699 30.256 29.460 0.161 0.000 1.259 179 W HN 0.153 nan 8.180 nan 0.000 0.560 180 P HA -0.094 nan 4.420 nan 0.000 0.268 180 P C 0.460 177.838 177.300 0.130 0.000 1.208 180 P CA 0.403 63.507 63.100 0.007 0.000 0.777 180 P CB 1.098 32.728 31.700 -0.116 0.000 0.875 181 D N 0.406 120.856 120.400 0.083 0.000 2.218 181 D HA -0.035 4.614 4.640 0.015 0.000 0.204 181 D C 0.283 176.455 176.300 -0.214 0.000 0.976 181 D CA 1.492 55.476 54.000 -0.026 0.000 0.853 181 D CB -0.081 40.713 40.800 -0.010 0.000 0.939 181 D HN 0.339 nan 8.370 nan 0.000 0.481 182 F N -0.800 119.175 119.950 0.041 0.000 2.532 182 F HA 0.472 5.008 4.527 0.014 0.000 0.321 182 F C 1.303 177.098 175.800 -0.007 0.000 1.089 182 F CA -0.257 57.757 58.000 0.023 0.000 0.926 182 F CB 2.073 41.074 39.000 0.000 0.000 1.168 182 F HN 0.045 nan 8.300 nan 0.000 0.459 183 G N 1.152 110.058 108.800 0.177 0.000 2.552 183 G HA2 -0.040 3.929 3.960 0.015 0.000 0.265 183 G HA3 -0.040 3.929 3.960 0.015 0.000 0.265 183 G C -0.876 173.999 174.900 -0.042 0.000 1.234 183 G CA -0.245 44.888 45.100 0.055 0.000 0.944 183 G HN 1.460 nan 8.290 nan 0.000 0.568 184 V N -3.182 116.580 119.914 -0.253 0.000 3.126 184 V HA 0.856 4.985 4.120 0.015 0.000 0.314 184 V C -2.487 173.129 176.094 -0.798 0.000 1.138 184 V CA -1.872 60.009 62.300 -0.699 0.000 1.034 184 V CB 1.650 33.065 31.823 -0.679 0.000 1.075 184 V HN 0.793 nan 8.190 nan 0.000 0.442 185 P HA 0.156 nan 4.420 nan 0.000 0.266 185 P C 0.624 177.737 177.300 -0.312 0.000 1.195 185 P CA 0.213 62.908 63.100 -0.675 0.000 0.768 185 P CB 0.583 31.885 31.700 -0.663 0.000 0.838 186 E N 1.521 121.628 120.200 -0.155 0.000 2.110 186 E HA -0.111 4.247 4.350 0.015 0.000 0.193 186 E C 0.232 176.847 176.600 0.025 0.000 0.988 186 E CA 0.792 57.161 56.400 -0.053 0.000 0.804 186 E CB 0.197 29.871 29.700 -0.044 0.000 0.745 186 E HN 0.390 nan 8.360 nan 0.000 0.458 187 S N -0.363 115.361 115.700 0.039 0.000 2.536 187 S HA 0.333 4.811 4.470 0.015 0.000 0.298 187 S C -2.203 172.494 174.600 0.162 0.000 1.083 187 S CA -1.583 56.656 58.200 0.066 0.000 0.995 187 S CB 1.877 65.086 63.200 0.015 0.000 1.058 187 S HN -0.034 nan 8.310 nan 0.000 0.488 188 P HA 0.229 nan 4.420 nan 0.000 0.255 188 P C 1.102 178.476 177.300 0.124 0.000 1.248 188 P CA 0.159 63.329 63.100 0.117 0.000 0.807 188 P CB -0.015 31.543 31.700 -0.238 0.000 1.150 189 A N 2.012 124.858 122.820 0.044 0.000 1.873 189 A HA -0.226 4.102 4.320 0.015 0.000 0.218 189 A C 2.501 180.077 177.584 -0.014 0.000 1.193 189 A CA 2.836 54.856 52.037 -0.029 0.000 0.629 189 A CB -1.562 17.387 19.000 -0.084 0.000 0.826 189 A HN 0.412 nan 8.150 nan 0.000 0.447 190 S N -1.497 114.207 115.700 0.007 0.000 2.383 190 S HA -0.154 4.325 4.470 0.015 0.000 0.227 190 S C 1.838 176.654 174.600 0.360 0.000 1.026 190 S CA 1.435 59.597 58.200 -0.064 0.000 0.981 190 S CB -0.730 62.443 63.200 -0.045 0.000 0.818 190 S HN 0.489 nan 8.310 nan 0.000 0.472 191 F N 2.209 122.312 119.950 0.254 0.000 2.134 191 F HA 0.134 4.669 4.527 0.014 0.000 0.299 191 F C 1.971 177.905 175.800 0.224 0.000 1.097 191 F CA 1.038 59.145 58.000 0.179 0.000 1.264 191 F CB -0.340 38.785 39.000 0.209 0.000 1.001 191 F HN 0.146 nan 8.300 nan 0.000 0.479 192 L N -0.264 121.105 121.223 0.243 0.000 2.056 192 L HA -0.229 4.120 4.340 0.015 0.000 0.207 192 L C 2.151 179.162 176.870 0.234 0.000 1.078 192 L CA 1.617 56.547 54.840 0.150 0.000 0.749 192 L CB -0.791 41.366 42.059 0.163 0.000 0.901 192 L HN 0.132 nan 8.230 nan 0.000 0.433 193 N N -0.349 118.471 118.700 0.200 0.000 2.166 193 N HA -0.245 4.504 4.740 0.015 0.000 0.186 193 N C 1.642 177.331 175.510 0.298 0.000 1.019 193 N CA 1.137 54.334 53.050 0.244 0.000 0.856 193 N CB -0.148 38.418 38.487 0.133 0.000 0.993 193 N HN 0.210 nan 8.380 nan 0.000 0.426 194 F N 0.739 120.807 119.950 0.196 0.000 2.102 194 F HA -0.106 4.430 4.527 0.014 0.000 0.298 194 F C 1.960 177.658 175.800 -0.170 0.000 1.105 194 F CA 0.880 58.864 58.000 -0.026 0.000 1.239 194 F CB -0.683 38.403 39.000 0.143 0.000 0.991 194 F HN 0.081 nan 8.300 nan 0.000 0.474 195 L N -0.092 120.976 121.223 -0.260 0.000 2.042 195 L HA -0.217 4.132 4.340 0.015 0.000 0.210 195 L C 2.109 178.639 176.870 -0.566 0.000 1.076 195 L CA 1.983 56.508 54.840 -0.525 0.000 0.749 195 L CB -1.336 40.298 42.059 -0.707 0.000 0.893 195 L HN 0.183 nan 8.230 nan 0.000 0.432 196 F N -0.299 119.520 119.950 -0.219 0.000 2.234 196 F HA -0.151 4.384 4.527 0.014 0.000 0.299 196 F C 2.305 177.984 175.800 -0.201 0.000 1.087 196 F CA 1.027 58.935 58.000 -0.153 0.000 1.340 196 F CB -0.342 38.639 39.000 -0.032 0.000 1.031 196 F HN 0.019 nan 8.300 nan 0.000 0.500 197 K N 0.182 120.497 120.400 -0.141 0.000 2.057 197 K HA -0.085 4.244 4.320 0.015 0.000 0.206 197 K C 2.211 178.477 176.600 -0.557 0.000 1.050 197 K CA 1.040 57.189 56.287 -0.230 0.000 0.935 197 K CB -1.000 31.331 32.500 -0.281 0.000 0.715 197 K HN 0.163 nan 8.250 nan 0.000 0.439 198 V N 1.564 120.952 119.914 -0.877 0.000 2.343 198 V HA -0.227 3.901 4.120 0.015 0.000 0.247 198 V C 2.478 178.265 176.094 -0.513 0.000 1.051 198 V CA 1.620 63.306 62.300 -1.023 0.000 1.036 198 V CB -0.460 30.881 31.823 -0.803 0.000 0.654 198 V HN 0.297 nan 8.190 nan 0.000 0.451 199 R N 0.013 120.296 120.500 -0.362 0.000 2.091 199 R HA -0.184 4.165 4.340 0.015 0.000 0.238 199 R C 2.202 178.428 176.300 -0.124 0.000 1.136 199 R CA 1.767 57.737 56.100 -0.217 0.000 0.959 199 R CB -0.304 29.878 30.300 -0.197 0.000 0.856 199 R HN 0.627 nan 8.270 nan 0.000 0.437 200 E N 0.173 120.317 120.200 -0.093 0.000 2.418 200 E HA -0.097 4.262 4.350 0.015 0.000 0.197 200 E C 1.782 178.379 176.600 -0.006 0.000 1.026 200 E CA 1.114 57.505 56.400 -0.015 0.000 0.862 200 E CB 0.129 29.850 29.700 0.035 0.000 0.799 200 E HN 0.329 nan 8.360 nan 0.000 0.518 201 S N -0.727 114.934 115.700 -0.065 0.000 2.489 201 S HA 0.079 4.558 4.470 0.015 0.000 0.228 201 S C 1.762 176.384 174.600 0.036 0.000 0.995 201 S CA 0.562 58.780 58.200 0.030 0.000 0.934 201 S CB 0.273 63.489 63.200 0.027 0.000 0.771 201 S HN 0.360 nan 8.310 nan 0.000 0.522 202 G N 0.468 109.267 108.800 -0.001 0.000 2.195 202 G HA2 -0.301 3.668 3.960 0.015 0.000 0.246 202 G HA3 -0.301 3.668 3.960 0.015 0.000 0.246 202 G C 1.030 175.943 174.900 0.021 0.000 0.984 202 G CA 0.446 45.579 45.100 0.054 0.000 0.633 202 G HN 0.587 nan 8.290 nan 0.000 0.525 203 S N -0.064 115.602 115.700 -0.057 0.000 2.419 203 S HA 0.057 4.535 4.470 0.015 0.000 0.233 203 S C 1.930 176.498 174.600 -0.052 0.000 1.016 203 S CA 1.340 59.493 58.200 -0.078 0.000 0.974 203 S CB -0.131 63.029 63.200 -0.065 0.000 0.786 203 S HN 0.531 nan 8.310 nan 0.000 0.492 204 L N 0.860 122.046 121.223 -0.061 0.000 2.667 204 L HA 0.232 4.581 4.340 0.015 0.000 0.232 204 L C 0.271 177.095 176.870 -0.078 0.000 1.138 204 L CA -0.188 54.597 54.840 -0.091 0.000 0.921 204 L CB 0.044 42.030 42.059 -0.121 0.000 1.180 204 L HN 0.046 nan 8.230 nan 0.000 0.487 205 S N 1.459 117.164 115.700 0.008 0.000 2.580 205 S HA 0.157 4.636 4.470 0.015 0.000 0.274 205 S C -1.277 173.313 174.600 -0.016 0.000 1.329 205 S CA -0.859 57.345 58.200 0.007 0.000 1.036 205 S CB 0.971 64.207 63.200 0.060 0.000 0.919 205 S HN 0.076 nan 8.310 nan 0.000 0.515 206 P HA -0.011 nan 4.420 nan 0.000 0.234 206 P C 0.168 177.395 177.300 -0.120 0.000 1.167 206 P CA 0.722 63.769 63.100 -0.089 0.000 0.763 206 P CB 0.174 31.821 31.700 -0.087 0.000 0.835 207 E N -1.201 118.882 120.200 -0.195 0.000 2.511 207 E HA -0.010 4.349 4.350 0.015 0.000 0.196 207 E C 0.705 177.020 176.600 -0.474 0.000 1.066 207 E CA 0.571 56.770 56.400 -0.336 0.000 0.871 207 E CB -0.299 29.143 29.700 -0.430 0.000 0.863 207 E HN 0.514 nan 8.360 nan 0.000 0.520 208 H N -1.704 117.328 119.070 -0.063 0.000 2.864 208 H HA 0.519 5.084 4.556 0.014 0.000 0.354 208 H C 0.534 175.814 175.328 -0.080 0.000 1.208 208 H CA -0.767 55.240 56.048 -0.069 0.000 1.191 208 H CB 0.753 30.480 29.762 -0.059 0.000 1.889 208 H HN 0.109 nan 8.280 nan 0.000 0.574 209 G N 0.793 109.632 108.800 0.065 0.000 2.634 209 G HA2 0.208 4.176 3.960 0.015 0.000 0.255 209 G HA3 0.208 4.176 3.960 0.015 0.000 0.255 209 G C -2.308 172.580 174.900 -0.021 0.000 1.205 209 G CA -0.890 44.202 45.100 -0.014 0.000 0.884 209 G HN 0.313 nan 8.290 nan 0.000 0.549 210 P HA 0.076 nan 4.420 nan 0.000 0.268 210 P C 0.380 177.649 177.300 -0.052 0.000 1.205 210 P CA -0.209 62.848 63.100 -0.072 0.000 0.771 210 P CB 1.155 32.809 31.700 -0.078 0.000 0.858 211 V N 4.022 123.915 119.914 -0.036 0.000 2.872 211 V HA -0.012 4.117 4.120 0.015 0.000 0.307 211 V C -0.094 176.006 176.094 0.010 0.000 1.072 211 V CA 0.167 62.468 62.300 0.001 0.000 1.148 211 V CB 0.815 32.668 31.823 0.049 0.000 0.954 211 V HN 0.231 nan 8.190 nan 0.000 0.490 212 V N 7.057 126.963 119.914 -0.014 0.000 2.370 212 V HA 0.416 4.545 4.120 0.015 0.000 0.283 212 V C -0.129 175.981 176.094 0.026 0.000 1.023 212 V CA -0.356 61.922 62.300 -0.037 0.000 0.857 212 V CB 1.516 33.234 31.823 -0.176 0.000 0.985 212 V HN 0.683 nan 8.190 nan 0.000 0.443 213 V N 5.701 125.632 119.914 0.028 0.000 2.555 213 V HA 0.688 4.817 4.120 0.015 0.000 0.302 213 V C -0.470 175.654 176.094 0.049 0.000 1.038 213 V CA -0.537 61.743 62.300 -0.033 0.000 0.887 213 V CB 1.707 33.486 31.823 -0.073 0.000 0.991 213 V HN 1.179 nan 8.190 nan 0.000 0.434 214 H N 2.096 121.128 119.070 -0.064 0.000 3.017 214 H HA 0.839 5.403 4.556 0.014 0.000 0.346 214 H C -0.358 174.933 175.328 -0.061 0.000 1.286 214 H CA -0.311 55.708 56.048 -0.049 0.000 1.120 214 H CB 1.408 31.152 29.762 -0.031 0.000 1.860 214 H HN 0.804 nan 8.280 nan 0.000 0.542 215 C N -0.363 118.957 119.300 0.032 0.000 4.318 215 C HA 0.646 5.115 4.460 0.015 0.000 0.283 215 C C 1.848 176.937 174.990 0.165 0.000 4.596 215 C CA 0.184 59.183 59.018 -0.032 0.000 1.683 215 C CB 0.932 28.577 27.740 -0.158 0.000 5.427 215 C HN 0.851 nan 8.230 nan 0.000 0.521 216 S N 0.290 116.041 115.700 0.085 0.000 2.356 216 S HA 0.150 4.629 4.470 0.015 0.000 0.219 216 S C 1.847 176.586 174.600 0.231 0.000 1.036 216 S CA 1.581 59.878 58.200 0.162 0.000 0.965 216 S CB -0.702 62.597 63.200 0.165 0.000 0.864 216 S HN 1.138 nan 8.310 nan 0.000 0.471 217 A N -0.509 122.429 122.820 0.197 0.000 2.147 217 A HA 0.513 4.842 4.320 0.015 0.000 0.211 217 A C 1.588 179.228 177.584 0.092 0.000 1.160 217 A CA 0.927 53.095 52.037 0.218 0.000 0.781 217 A CB -0.735 18.261 19.000 -0.007 0.000 0.842 217 A HN 1.361 nan 8.150 nan 0.000 0.475 218 G N -0.277 108.552 108.800 0.048 0.000 2.147 218 G HA2 -0.280 3.689 3.960 0.015 0.000 0.244 218 G HA3 -0.280 3.689 3.960 0.015 0.000 0.244 218 G C 0.656 175.551 174.900 -0.007 0.000 1.005 218 G CA 0.829 45.945 45.100 0.026 0.000 0.713 218 G HN 1.344 nan 8.290 nan 0.000 0.515 219 I N -4.834 115.719 120.570 -0.028 0.000 4.866 219 I HA 0.468 4.646 4.170 0.015 0.000 0.325 219 I C 1.774 177.873 176.117 -0.031 0.000 1.240 219 I CA 0.822 62.108 61.300 -0.024 0.000 1.355 219 I CB -0.265 37.722 38.000 -0.022 0.000 1.395 219 I HN 0.073 nan 8.210 nan 0.000 0.479 220 G N 1.927 110.681 108.800 -0.077 0.000 2.658 220 G HA2 0.029 3.997 3.960 0.015 0.000 0.217 220 G HA3 0.029 3.997 3.960 0.015 0.000 0.217 220 G C 1.545 176.354 174.900 -0.151 0.000 1.319 220 G CA 0.427 45.466 45.100 -0.101 0.000 0.885 220 G HN 0.173 nan 8.290 nan 0.000 0.553 221 R N 0.422 120.722 120.500 -0.334 0.000 2.105 221 R HA -0.029 4.320 4.340 0.015 0.000 0.239 221 R C 2.950 179.162 176.300 -0.147 0.000 1.135 221 R CA 1.453 57.249 56.100 -0.507 0.000 0.967 221 R CB -0.383 29.356 30.300 -0.935 0.000 0.861 221 R HN 0.284 nan 8.270 nan 0.000 0.442 222 S N 0.001 115.637 115.700 -0.108 0.000 2.382 222 S HA -0.092 4.387 4.470 0.015 0.000 0.228 222 S C 2.004 176.636 174.600 0.054 0.000 1.027 222 S CA 1.265 59.456 58.200 -0.016 0.000 0.991 222 S CB -0.295 62.882 63.200 -0.039 0.000 0.823 222 S HN 0.633 nan 8.310 nan 0.000 0.469 223 G N 1.569 110.383 108.800 0.024 0.000 2.408 223 G HA2 -0.216 3.752 3.960 0.015 0.000 0.217 223 G HA3 -0.216 3.752 3.960 0.015 0.000 0.217 223 G C 1.650 176.603 174.900 0.088 0.000 1.150 223 G CA 1.600 46.724 45.100 0.040 0.000 0.776 223 G HN 0.629 nan 8.290 nan 0.000 0.542 224 T N -1.461 113.178 114.554 0.141 0.000 2.746 224 T HA -0.115 4.244 4.350 0.015 0.000 0.267 224 T C 2.127 177.037 174.700 0.351 0.000 1.039 224 T CA 1.292 63.525 62.100 0.222 0.000 1.142 224 T CB -0.422 68.599 68.868 0.255 0.000 0.866 224 T HN 0.159 nan 8.240 nan 0.000 0.444 225 F N 2.267 122.401 119.950 0.306 0.000 2.102 225 F HA -0.099 4.437 4.527 0.016 0.000 0.298 225 F C 2.782 178.562 175.800 -0.034 0.000 1.105 225 F CA 1.545 59.688 58.000 0.239 0.000 1.239 225 F CB -0.695 38.385 39.000 0.133 0.000 0.991 225 F HN 0.509 nan 8.300 nan 0.000 0.474 226 C N -0.378 118.911 119.300 -0.018 0.000 2.450 226 C HA -0.006 4.462 4.460 0.015 0.000 0.279 226 C C 2.492 177.301 174.990 -0.302 0.000 1.335 226 C CA 0.344 59.086 59.018 -0.459 0.000 1.749 226 C CB -1.715 25.530 27.740 -0.826 0.000 1.963 226 C HN 0.608 nan 8.230 nan 0.000 0.501 227 L N 2.835 123.983 121.223 -0.125 0.000 2.017 227 L HA 0.090 4.439 4.340 0.015 0.000 0.208 227 L C 2.789 179.611 176.870 -0.079 0.000 1.073 227 L CA 2.423 57.225 54.840 -0.063 0.000 0.745 227 L CB -1.116 40.947 42.059 0.006 0.000 0.894 227 L HN 0.354 nan 8.230 nan 0.000 0.432 228 A N -0.829 121.946 122.820 -0.074 0.000 1.902 228 A HA -0.279 4.050 4.320 0.015 0.000 0.217 228 A C 2.086 179.562 177.584 -0.181 0.000 1.181 228 A CA 1.910 53.886 52.037 -0.102 0.000 0.623 228 A CB -1.052 17.928 19.000 -0.033 0.000 0.818 228 A HN 0.598 nan 8.150 nan 0.000 0.443 229 D N -1.116 119.115 120.400 -0.281 0.000 2.097 229 D HA -0.114 4.535 4.640 0.015 0.000 0.195 229 D C 1.958 178.188 176.300 -0.117 0.000 0.989 229 D CA 2.031 55.860 54.000 -0.286 0.000 0.827 229 D CB -0.244 40.350 40.800 -0.343 0.000 0.966 229 D HN 0.324 nan 8.370 nan 0.000 0.456 230 T N -0.928 113.603 114.554 -0.038 0.000 2.746 230 T HA -0.149 4.210 4.350 0.015 0.000 0.267 230 T C 2.188 176.871 174.700 -0.028 0.000 1.039 230 T CA 1.187 63.297 62.100 0.016 0.000 1.142 230 T CB -0.604 68.301 68.868 0.062 0.000 0.866 230 T HN 0.292 nan 8.240 nan 0.000 0.444 231 C N 0.937 120.204 119.300 -0.055 0.000 2.429 231 C HA 0.041 4.510 4.460 0.015 0.000 0.277 231 C C 2.675 177.632 174.990 -0.056 0.000 1.262 231 C CA 0.443 59.423 59.018 -0.062 0.000 1.733 231 C CB -1.337 26.350 27.740 -0.088 0.000 2.010 231 C HN 0.525 nan 8.230 nan 0.000 0.483 232 L N -0.324 120.859 121.223 -0.066 0.000 2.093 232 L HA -0.130 4.219 4.340 0.015 0.000 0.208 232 L C 2.499 179.350 176.870 -0.032 0.000 1.085 232 L CA 0.755 55.569 54.840 -0.043 0.000 0.755 232 L CB -0.604 41.422 42.059 -0.055 0.000 0.904 232 L HN 0.265 nan 8.230 nan 0.000 0.435 233 L N -0.274 120.921 121.223 -0.046 0.000 2.046 233 L HA -0.204 4.144 4.340 0.015 0.000 0.208 233 L C 2.346 179.203 176.870 -0.021 0.000 1.077 233 L CA 1.787 56.605 54.840 -0.036 0.000 0.747 233 L CB -0.636 41.398 42.059 -0.041 0.000 0.896 233 L HN 0.155 nan 8.230 nan 0.000 0.432 234 L N -1.977 119.235 121.223 -0.019 0.000 2.093 234 L HA -0.214 4.134 4.340 0.015 0.000 0.208 234 L C 2.464 179.329 176.870 -0.008 0.000 1.085 234 L CA 1.047 55.880 54.840 -0.011 0.000 0.755 234 L CB -0.405 41.647 42.059 -0.011 0.000 0.904 234 L HN 0.275 nan 8.230 nan 0.000 0.435 235 M N -0.653 118.940 119.600 -0.012 0.000 2.296 235 M HA -0.200 4.289 4.480 0.015 0.000 0.265 235 M C 1.670 177.970 176.300 0.001 0.000 1.064 235 M CA 1.482 56.779 55.300 -0.005 0.000 1.109 235 M CB -0.375 32.220 32.600 -0.008 0.000 1.396 235 M HN 0.176 nan 8.290 nan 0.000 0.430 236 D N 0.406 120.806 120.400 0.000 0.000 2.213 236 D HA -0.098 4.551 4.640 0.015 0.000 0.205 236 D C 1.915 178.215 176.300 -0.002 0.000 0.961 236 D CA 1.040 55.041 54.000 0.002 0.000 0.853 236 D CB 0.180 40.983 40.800 0.005 0.000 0.967 236 D HN 0.171 nan 8.370 nan 0.000 0.496 237 K N -0.264 120.134 120.400 -0.003 0.000 2.031 237 K HA 0.003 4.332 4.320 0.015 0.000 0.205 237 K C 0.546 177.147 176.600 0.002 0.000 1.049 237 K CA 0.341 56.626 56.287 -0.003 0.000 0.939 237 K CB 0.208 32.705 32.500 -0.006 0.000 0.717 237 K HN -0.004 nan 8.250 nan 0.000 0.438 238 R N 1.170 121.674 120.500 0.006 0.000 2.694 238 R HA 0.024 4.373 4.340 0.015 0.000 0.268 238 R C 1.173 177.482 176.300 0.015 0.000 1.061 238 R CA -0.348 55.760 56.100 0.013 0.000 1.133 238 R CB 0.425 30.737 30.300 0.020 0.000 1.020 238 R HN 0.027 nan 8.270 nan 0.000 0.475 239 K N 0.821 121.232 120.400 0.019 0.000 2.147 239 K HA -0.097 4.232 4.320 0.015 0.000 0.205 239 K C 0.281 176.897 176.600 0.026 0.000 1.049 239 K CA 1.249 57.547 56.287 0.019 0.000 0.936 239 K CB -0.082 32.430 32.500 0.019 0.000 0.722 239 K HN 0.497 nan 8.250 nan 0.000 0.446 240 D N 0.325 120.747 120.400 0.037 0.000 2.462 240 D HA 0.132 4.781 4.640 0.015 0.000 0.245 240 D C -1.894 174.434 176.300 0.046 0.000 1.122 240 D CA -2.345 51.686 54.000 0.052 0.000 0.864 240 D CB 1.695 42.543 40.800 0.081 0.000 1.098 240 D HN -0.160 nan 8.370 nan 0.000 0.541 241 P HA -0.146 nan 4.420 nan 0.000 0.222 241 P C 1.077 178.385 177.300 0.013 0.000 1.147 241 P CA 0.685 63.797 63.100 0.019 0.000 0.790 241 P CB 0.188 31.896 31.700 0.013 0.000 0.780 242 S N -0.053 115.659 115.700 0.020 0.000 2.555 242 S HA -0.060 4.418 4.470 0.015 0.000 0.230 242 S C 1.890 176.471 174.600 -0.033 0.000 0.978 242 S CA 0.985 59.161 58.200 -0.040 0.000 0.934 242 S CB -1.316 61.838 63.200 -0.076 0.000 0.766 242 S HN 0.308 nan 8.310 nan 0.000 0.533 243 S N 0.390 116.122 115.700 0.053 0.000 2.562 243 S HA 0.214 4.693 4.470 0.015 0.000 0.221 243 S C 0.446 175.143 174.600 0.162 0.000 0.975 243 S CA -0.318 57.966 58.200 0.140 0.000 0.918 243 S CB -0.490 62.773 63.200 0.105 0.000 0.772 243 S HN 0.294 nan 8.310 nan 0.000 0.531 244 V N 3.272 123.211 119.914 0.041 0.000 2.470 244 V HA 0.259 4.387 4.120 0.015 0.000 0.276 244 V C -0.030 175.948 176.094 -0.194 0.000 1.040 244 V CA -0.345 61.929 62.300 -0.044 0.000 1.008 244 V CB 0.906 32.699 31.823 -0.051 0.000 0.990 244 V HN 0.359 nan 8.190 nan 0.000 0.477 245 D N 4.437 124.669 120.400 -0.280 0.000 2.443 245 D HA 0.194 4.842 4.640 0.015 0.000 0.221 245 D C 0.879 177.028 176.300 -0.252 0.000 1.097 245 D CA -0.340 53.367 54.000 -0.489 0.000 0.865 245 D CB 1.345 41.851 40.800 -0.489 0.000 1.034 245 D HN 0.527 nan 8.370 nan 0.000 0.511 246 I N 3.928 124.337 120.570 -0.269 0.000 2.335 246 I HA -0.252 3.927 4.170 0.015 0.000 0.251 246 I C 1.798 177.855 176.117 -0.099 0.000 1.129 246 I CA 1.118 62.286 61.300 -0.220 0.000 1.402 246 I CB 0.291 38.037 38.000 -0.424 0.000 1.069 246 I HN 0.261 nan 8.210 nan 0.000 0.424 247 K N 0.475 120.841 120.400 -0.057 0.000 2.057 247 K HA -0.221 4.108 4.320 0.015 0.000 0.206 247 K C 2.173 178.799 176.600 0.043 0.000 1.050 247 K CA 1.295 57.614 56.287 0.053 0.000 0.935 247 K CB -0.195 32.363 32.500 0.096 0.000 0.715 247 K HN 0.297 nan 8.250 nan 0.000 0.439 248 K N 1.230 121.632 120.400 0.003 0.000 2.097 248 K HA -0.088 4.241 4.320 0.015 0.000 0.205 248 K C 1.999 178.624 176.600 0.041 0.000 1.050 248 K CA 0.742 57.045 56.287 0.027 0.000 0.938 248 K CB 0.146 32.653 32.500 0.013 0.000 0.718 248 K HN -0.100 nan 8.250 nan 0.000 0.442 249 V N 1.575 121.499 119.914 0.016 0.000 2.295 249 V HA -0.246 3.883 4.120 0.015 0.000 0.246 249 V C 2.229 178.365 176.094 0.070 0.000 1.049 249 V CA 1.464 63.786 62.300 0.036 0.000 1.024 249 V CB -0.447 31.375 31.823 -0.001 0.000 0.648 249 V HN 0.357 nan 8.190 nan 0.000 0.447 250 L N -0.199 121.064 121.223 0.067 0.000 2.046 250 L HA -0.142 4.207 4.340 0.015 0.000 0.208 250 L C 2.190 179.137 176.870 0.130 0.000 1.077 250 L CA 1.860 56.762 54.840 0.103 0.000 0.747 250 L CB -0.648 41.485 42.059 0.124 0.000 0.896 250 L HN 0.205 nan 8.230 nan 0.000 0.432 251 L N -0.692 120.602 121.223 0.118 0.000 2.083 251 L HA -0.207 4.142 4.340 0.015 0.000 0.209 251 L C 2.558 179.517 176.870 0.149 0.000 1.083 251 L CA 1.391 56.306 54.840 0.124 0.000 0.752 251 L CB -0.471 41.646 42.059 0.096 0.000 0.899 251 L HN 0.339 nan 8.230 nan 0.000 0.433 252 E N 0.240 120.531 120.200 0.153 0.000 2.072 252 E HA -0.191 4.167 4.350 0.015 0.000 0.191 252 E C 2.248 179.042 176.600 0.323 0.000 0.985 252 E CA 1.295 57.818 56.400 0.205 0.000 0.801 252 E CB -0.067 29.748 29.700 0.192 0.000 0.750 252 E HN 0.328 nan 8.360 nan 0.000 0.452 253 M N -0.442 119.328 119.600 0.283 0.000 2.229 253 M HA -0.075 4.413 4.480 0.015 0.000 0.264 253 M C 2.091 178.608 176.300 0.362 0.000 1.063 253 M CA 1.166 56.671 55.300 0.341 0.000 1.114 253 M CB -0.121 32.582 32.600 0.172 0.000 1.387 253 M HN -0.021 nan 8.290 nan 0.000 0.420 254 R N 0.447 121.111 120.500 0.273 0.000 2.285 254 R HA -0.071 4.278 4.340 0.015 0.000 0.213 254 R C 1.676 178.207 176.300 0.385 0.000 1.068 254 R CA 0.773 57.044 56.100 0.285 0.000 1.004 254 R CB -0.078 30.358 30.300 0.226 0.000 0.873 254 R HN 0.406 nan 8.270 nan 0.000 0.467 255 K N -0.690 119.868 120.400 0.263 0.000 2.365 255 K HA -0.046 4.282 4.320 0.015 0.000 0.199 255 K C 0.918 177.426 176.600 -0.154 0.000 1.045 255 K CA 0.908 57.243 56.287 0.080 0.000 0.962 255 K CB 0.206 32.590 32.500 -0.194 0.000 0.759 255 K HN 0.128 nan 8.250 nan 0.000 0.469 256 F N 0.036 120.164 119.950 0.296 0.000 2.622 256 F HA 0.207 4.741 4.527 0.012 0.000 0.288 256 F C 0.762 176.642 175.800 0.133 0.000 1.120 256 F CA -0.232 57.886 58.000 0.198 0.000 1.423 256 F CB 0.597 39.664 39.000 0.112 0.000 1.127 256 F HN -0.227 nan 8.300 nan 0.000 0.588 257 R N 1.211 121.860 120.500 0.248 0.000 2.535 257 R HA 0.383 4.732 4.340 0.015 0.000 0.274 257 R C -0.730 175.513 176.300 -0.095 0.000 1.090 257 R CA -0.696 55.335 56.100 -0.114 0.000 0.930 257 R CB 1.385 31.658 30.300 -0.045 0.000 1.223 257 R HN 0.111 nan 8.270 nan 0.000 0.441 258 M N 2.176 121.531 119.600 -0.408 0.000 2.245 258 M HA 0.339 4.828 4.480 0.015 0.000 0.330 258 M C 0.935 177.228 176.300 -0.011 0.000 1.098 258 M CA 1.334 56.575 55.300 -0.098 0.000 1.172 258 M CB 0.666 33.167 32.600 -0.165 0.000 1.467 258 M HN 0.814 nan 8.290 nan 0.000 0.454 259 G N 2.212 111.051 108.800 0.064 0.000 2.187 259 G HA2 -0.235 3.733 3.960 0.015 0.000 0.261 259 G HA3 -0.235 3.733 3.960 0.015 0.000 0.261 259 G C -0.013 174.939 174.900 0.087 0.000 1.000 259 G CA 0.290 45.431 45.100 0.069 0.000 0.718 259 G HN 0.797 nan 8.290 nan 0.000 0.519 260 L N 0.621 121.899 121.223 0.091 0.000 2.601 260 L HA 0.225 4.574 4.340 0.015 0.000 0.277 260 L C 0.972 177.926 176.870 0.141 0.000 1.219 260 L CA -0.041 54.854 54.840 0.091 0.000 0.915 260 L CB 0.064 42.179 42.059 0.093 0.000 1.160 260 L HN 0.292 nan 8.230 nan 0.000 0.494 261 I N 3.168 123.807 120.570 0.115 0.000 7.690 261 I HA -0.198 3.981 4.170 0.015 0.000 0.126 261 I C 0.638 176.865 176.117 0.183 0.000 1.844 261 I CA 0.319 61.699 61.300 0.134 0.000 2.037 261 I CB -0.733 37.393 38.000 0.209 0.000 3.696 261 I HN 0.866 nan 8.210 nan 0.000 0.169 262 Q N 2.538 122.375 119.800 0.062 0.000 2.356 262 Q HA 0.167 4.516 4.340 0.015 0.000 0.205 262 Q C 0.939 176.938 176.000 -0.002 0.000 0.901 262 Q CA 1.114 56.970 55.803 0.087 0.000 0.938 262 Q CB 1.169 29.907 28.738 0.001 0.000 1.081 262 Q HN 0.895 nan 8.270 nan 0.000 0.517 263 T N -5.686 108.687 114.554 -0.302 0.000 2.843 263 T HA 0.623 4.982 4.350 0.015 0.000 0.302 263 T C 0.697 174.878 174.700 -0.864 0.000 1.232 263 T CA -0.216 61.602 62.100 -0.470 0.000 1.009 263 T CB 1.421 70.178 68.868 -0.185 0.000 1.254 263 T HN -0.123 nan 8.240 nan 0.000 0.504 264 A N 0.489 122.907 122.820 -0.671 0.000 1.972 264 A HA -0.020 4.309 4.320 0.015 0.000 0.219 264 A C 1.909 179.308 177.584 -0.308 0.000 1.169 264 A CA 1.994 53.786 52.037 -0.408 0.000 0.635 264 A CB -1.122 17.858 19.000 -0.033 0.000 0.810 264 A HN 0.912 nan 8.150 nan 0.000 0.446 265 D N -0.555 119.698 120.400 -0.245 0.000 2.144 265 D HA -0.134 4.515 4.640 0.015 0.000 0.199 265 D C 2.154 178.359 176.300 -0.159 0.000 0.984 265 D CA 1.268 55.139 54.000 -0.215 0.000 0.834 265 D CB -0.179 40.545 40.800 -0.127 0.000 0.955 265 D HN 0.601 nan 8.370 nan 0.000 0.465 266 Q N -0.632 119.095 119.800 -0.122 0.000 2.172 266 Q HA -0.090 4.259 4.340 0.015 0.000 0.200 266 Q C 2.100 178.114 176.000 0.022 0.000 0.964 266 Q CA 0.444 56.255 55.803 0.014 0.000 0.855 266 Q CB 0.034 28.778 28.738 0.010 0.000 0.918 266 Q HN 0.242 nan 8.270 nan 0.000 0.444 267 L N 0.990 122.160 121.223 -0.089 0.000 2.027 267 L HA -0.168 4.181 4.340 0.015 0.000 0.206 267 L C 2.384 179.219 176.870 -0.058 0.000 1.074 267 L CA 1.757 56.627 54.840 0.051 0.000 0.745 267 L CB -0.380 41.769 42.059 0.150 0.000 0.898 267 L HN 0.030 nan 8.230 nan 0.000 0.433 268 R N -1.478 118.694 120.500 -0.547 0.000 2.081 268 R HA -0.245 4.104 4.340 0.015 0.000 0.235 268 R C 2.343 178.517 176.300 -0.210 0.000 1.131 268 R CA 1.923 57.406 56.100 -1.028 0.000 0.960 268 R CB -0.606 28.786 30.300 -1.513 0.000 0.856 268 R HN 0.415 nan 8.270 nan 0.000 0.436 269 F N 1.123 120.935 119.950 -0.230 0.000 2.171 269 F HA -0.105 4.431 4.527 0.016 0.000 0.300 269 F C 2.116 177.882 175.800 -0.056 0.000 1.090 269 F CA 1.611 59.526 58.000 -0.143 0.000 1.293 269 F CB -0.212 38.671 39.000 -0.196 0.000 1.013 269 F HN -0.024 nan 8.300 nan 0.000 0.486 270 S N -0.632 115.056 115.700 -0.020 0.000 2.368 270 S HA -0.195 4.284 4.470 0.015 0.000 0.224 270 S C 1.783 176.369 174.600 -0.023 0.000 1.029 270 S CA 1.261 59.434 58.200 -0.044 0.000 0.988 270 S CB -0.683 62.575 63.200 0.097 0.000 0.838 270 S HN 0.450 nan 8.310 nan 0.000 0.462 271 Y N 1.758 122.035 120.300 -0.039 0.000 2.097 271 Y HA -0.087 4.472 4.550 0.015 0.000 0.282 271 Y C 2.227 178.024 175.900 -0.172 0.000 1.152 271 Y CA 0.958 59.086 58.100 0.048 0.000 1.136 271 Y CB -0.553 38.159 38.460 0.420 0.000 0.975 271 Y HN 0.156 nan 8.280 nan 0.000 0.498 272 L N -1.097 120.062 121.223 -0.106 0.000 2.012 272 L HA -0.316 4.033 4.340 0.015 0.000 0.210 272 L C 2.578 179.244 176.870 -0.339 0.000 1.073 272 L CA 1.418 56.039 54.840 -0.365 0.000 0.748 272 L CB -0.765 41.110 42.059 -0.307 0.000 0.891 272 L HN 0.297 nan 8.230 nan 0.000 0.431 273 A N -0.888 121.667 122.820 -0.442 0.000 1.902 273 A HA -0.158 4.171 4.320 0.015 0.000 0.217 273 A C 2.220 179.706 177.584 -0.162 0.000 1.181 273 A CA 1.758 53.590 52.037 -0.343 0.000 0.623 273 A CB -0.728 18.018 19.000 -0.424 0.000 0.818 273 A HN 0.261 nan 8.150 nan 0.000 0.443 274 V N 0.056 119.880 119.914 -0.149 0.000 2.358 274 V HA -0.236 3.893 4.120 0.015 0.000 0.246 274 V C 2.411 178.456 176.094 -0.081 0.000 1.047 274 V CA 1.912 64.152 62.300 -0.101 0.000 1.035 274 V CB -0.636 31.113 31.823 -0.124 0.000 0.658 274 V HN 0.564 nan 8.190 nan 0.000 0.452 275 I N -0.309 120.193 120.570 -0.114 0.000 2.142 275 I HA -0.186 3.993 4.170 0.015 0.000 0.240 275 I C 2.667 178.742 176.117 -0.070 0.000 1.078 275 I CA 1.380 62.620 61.300 -0.101 0.000 1.343 275 I CB -0.388 37.508 38.000 -0.175 0.000 1.046 275 I HN 0.286 nan 8.210 nan 0.000 0.405 276 E N 0.817 120.963 120.200 -0.091 0.000 2.072 276 E HA -0.135 4.224 4.350 0.015 0.000 0.191 276 E C 2.281 178.904 176.600 0.039 0.000 0.985 276 E CA 1.367 57.743 56.400 -0.040 0.000 0.801 276 E CB -0.654 29.001 29.700 -0.075 0.000 0.750 276 E HN 0.547 nan 8.360 nan 0.000 0.452 277 G N 1.190 110.022 108.800 0.053 0.000 2.432 277 G HA2 -0.202 3.766 3.960 0.015 0.000 0.219 277 G HA3 -0.202 3.766 3.960 0.015 0.000 0.219 277 G C 1.732 176.741 174.900 0.181 0.000 1.135 277 G CA 1.189 46.396 45.100 0.179 0.000 0.767 277 G HN 0.386 nan 8.290 nan 0.000 0.550 278 A N 0.859 123.729 122.820 0.084 0.000 1.898 278 A HA 0.030 4.359 4.320 0.015 0.000 0.216 278 A C 2.307 179.923 177.584 0.055 0.000 1.181 278 A CA 1.900 53.972 52.037 0.058 0.000 0.620 278 A CB -0.318 18.691 19.000 0.016 0.000 0.819 278 A HN 0.374 nan 8.150 nan 0.000 0.442 279 K N -1.473 118.961 120.400 0.057 0.000 2.002 279 K HA -0.128 4.201 4.320 0.015 0.000 0.209 279 K C 1.817 178.457 176.600 0.067 0.000 1.048 279 K CA 1.612 57.929 56.287 0.050 0.000 0.930 279 K CB -0.416 32.113 32.500 0.049 0.000 0.714 279 K HN 0.436 nan 8.250 nan 0.000 0.438 280 F N 1.989 121.911 119.950 -0.047 0.000 2.126 280 F HA -0.193 4.342 4.527 0.014 0.000 0.299 280 F C 1.891 177.625 175.800 -0.110 0.000 1.096 280 F CA 1.347 59.294 58.000 -0.088 0.000 1.255 280 F CB -0.160 38.767 39.000 -0.121 0.000 0.997 280 F HN -0.057 nan 8.300 nan 0.000 0.479 281 I N -0.696 119.821 120.570 -0.089 0.000 2.353 281 I HA -0.227 3.951 4.170 0.015 0.000 0.248 281 I C 1.354 177.383 176.117 -0.147 0.000 1.119 281 I CA 0.637 61.844 61.300 -0.154 0.000 1.417 281 I CB -0.302 37.727 38.000 0.048 0.000 1.078 281 I HN 0.072 nan 8.210 nan 0.000 0.421 282 M N -0.578 118.972 119.600 -0.084 0.000 2.363 282 M HA 0.513 5.002 4.480 0.015 0.000 0.280 282 M C 0.313 176.561 176.300 -0.086 0.000 1.182 282 M CA -0.111 55.149 55.300 -0.067 0.000 0.974 282 M CB 1.120 33.704 32.600 -0.027 0.000 1.452 282 M HN 0.117 nan 8.290 nan 0.000 0.507 283 G N 0.000 108.762 108.800 -0.063 0.000 5.446 283 G HA2 0.000 3.969 3.960 0.015 0.000 0.244 283 G HA3 0.000 3.969 3.960 0.015 0.000 0.244 283 G CA 0.000 nan 45.100 nan 0.000 0.502 283 G HN 0.000 nan 8.290 nan 0.000 0.925