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 2zz3_1_A DATA FIRST_RESID 11 DATA SEQUENCE VMNRLILAMD LMNRDDALRV TGEVREYIDT VKIGYPLVLS EGMDIIAEFR DATA SEQUENCE KRFGCRIIAA FKVADIPETN EKICRATFKA GADAIIVHGF PGADSVRACL DATA SEQUENCE NVAEEMGREV FLLTEMSHPG AEMFIQGAAD EIARMGVDLG VKNYVGPSTR DATA SEQUENCE PERLSRLREI IGQDSFLISP GVGAQGGDPG ETLRFADAII VGRSIYLADN DATA SEQUENCE PAAAAAGIIE SIKDL 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 11 V HA 0.000 nan 4.120 nan 0.000 0.244 11 V C 0.000 176.158 176.094 0.106 0.000 1.182 11 V CA 0.000 62.383 62.300 0.138 0.000 1.235 11 V CB 0.000 31.965 31.823 0.237 0.000 1.184 12 M N 5.542 125.191 119.600 0.080 0.000 2.327 12 M HA 0.165 4.650 4.480 0.008 0.000 0.353 12 M C 1.067 177.416 176.300 0.082 0.000 1.539 12 M CA 1.111 56.454 55.300 0.071 0.000 1.039 12 M CB -0.290 32.345 32.600 0.059 0.000 1.967 12 M HN 0.853 nan 8.290 nan 0.000 0.459 13 N N 3.517 122.263 118.700 0.076 0.000 2.778 13 N HA -0.238 4.506 4.740 0.008 0.000 0.249 13 N C -0.437 175.113 175.510 0.067 0.000 1.069 13 N CA 1.458 54.552 53.050 0.073 0.000 0.831 13 N CB -0.946 37.596 38.487 0.091 0.000 1.142 13 N HN 0.925 nan 8.380 nan 0.000 0.573 14 R N -2.334 118.216 120.500 0.084 0.000 3.770 14 R HA -0.210 4.134 4.340 0.008 0.000 0.305 14 R C -0.395 175.945 176.300 0.068 0.000 1.184 14 R CA 1.114 57.267 56.100 0.089 0.000 0.823 14 R CB -1.584 28.755 30.300 0.066 0.000 1.285 14 R HN 0.310 nan 8.270 nan 0.000 0.499 15 L N 0.823 122.088 121.223 0.069 0.000 2.356 15 L HA 0.581 4.925 4.340 0.008 0.000 0.277 15 L C -0.574 176.330 176.870 0.057 0.000 0.996 15 L CA -0.619 54.252 54.840 0.051 0.000 0.822 15 L CB 1.606 43.691 42.059 0.043 0.000 1.256 15 L HN 0.087 nan 8.230 nan 0.000 0.413 16 I N 5.464 126.058 120.570 0.040 0.000 2.406 16 I HA 0.334 4.508 4.170 0.008 0.000 0.290 16 I C -0.798 175.334 176.117 0.025 0.000 0.999 16 I CA -0.877 60.443 61.300 0.032 0.000 1.124 16 I CB 1.902 39.907 38.000 0.009 0.000 1.289 16 I HN 0.500 nan 8.210 nan 0.000 0.441 17 L N 7.023 128.267 121.223 0.035 0.000 2.290 17 L HA 0.583 4.928 4.340 0.008 0.000 0.284 17 L C 0.213 177.116 176.870 0.055 0.000 1.078 17 L CA 0.128 55.000 54.840 0.054 0.000 0.815 17 L CB 1.048 43.144 42.059 0.061 0.000 1.162 17 L HN 0.687 nan 8.230 nan 0.000 0.435 18 A N 6.170 129.042 122.820 0.086 0.000 2.316 18 A HA 0.474 4.798 4.320 0.008 0.000 0.311 18 A C -0.062 177.610 177.584 0.146 0.000 1.339 18 A CA -0.497 51.592 52.037 0.087 0.000 0.960 18 A CB -0.196 18.864 19.000 0.100 0.000 1.152 18 A HN 0.761 nan 8.150 nan 0.000 0.547 19 M N 3.249 122.866 119.600 0.028 0.000 2.664 19 M HA 0.257 4.741 4.480 0.008 0.000 0.332 19 M C -0.692 175.497 176.300 -0.184 0.000 1.354 19 M CA -0.819 54.444 55.300 -0.062 0.000 1.399 19 M CB -0.367 32.226 32.600 -0.012 0.000 1.224 19 M HN 0.519 nan 8.290 nan 0.000 0.479 20 D N 3.458 123.654 120.400 -0.339 0.000 2.388 20 D HA 0.164 4.809 4.640 0.008 0.000 0.221 20 D C 0.138 176.181 176.300 -0.429 0.000 1.133 20 D CA 0.158 53.992 54.000 -0.277 0.000 0.831 20 D CB 0.170 40.953 40.800 -0.029 0.000 0.962 20 D HN 0.478 nan 8.370 nan 0.000 0.502 21 L N 0.331 121.199 121.223 -0.591 0.000 2.467 21 L HA 0.169 4.513 4.340 0.008 0.000 0.270 21 L C 1.683 178.457 176.870 -0.160 0.000 1.205 21 L CA 0.070 54.689 54.840 -0.368 0.000 0.828 21 L CB 0.791 42.678 42.059 -0.286 0.000 1.101 21 L HN -0.199 nan 8.230 nan 0.000 0.479 22 M N 1.304 120.855 119.600 -0.082 0.000 2.371 22 M HA 0.097 4.582 4.480 0.008 0.000 0.246 22 M C -0.347 175.948 176.300 -0.009 0.000 1.103 22 M CA -0.013 55.265 55.300 -0.037 0.000 1.010 22 M CB 0.012 32.600 32.600 -0.020 0.000 1.457 22 M HN 0.669 nan 8.290 nan 0.000 0.486 23 N N -0.679 118.020 118.700 -0.001 0.000 2.269 23 N HA 0.305 5.050 4.740 0.008 0.000 0.304 23 N C 0.238 175.777 175.510 0.048 0.000 1.072 23 N CA -0.876 52.188 53.050 0.022 0.000 0.802 23 N CB 1.178 39.678 38.487 0.022 0.000 1.348 23 N HN -0.068 nan 8.380 nan 0.000 0.484 24 R N 0.938 121.479 120.500 0.067 0.000 2.103 24 R HA -0.202 4.143 4.340 0.008 0.000 0.242 24 R C 0.237 176.606 176.300 0.115 0.000 1.142 24 R CA 2.022 58.191 56.100 0.114 0.000 0.960 24 R CB -0.284 30.077 30.300 0.102 0.000 0.858 24 R HN 0.695 nan 8.270 nan 0.000 0.439 25 D N 0.470 120.915 120.400 0.075 0.000 2.097 25 D HA -0.154 4.491 4.640 0.008 0.000 0.195 25 D C 1.484 177.824 176.300 0.067 0.000 0.989 25 D CA 1.351 55.390 54.000 0.064 0.000 0.827 25 D CB -0.381 40.446 40.800 0.045 0.000 0.966 25 D HN 0.314 nan 8.370 nan 0.000 0.456 26 D N 0.461 120.896 120.400 0.058 0.000 2.144 26 D HA -0.054 4.591 4.640 0.008 0.000 0.200 26 D C 2.031 178.369 176.300 0.063 0.000 0.978 26 D CA 1.058 55.089 54.000 0.050 0.000 0.833 26 D CB -0.247 40.572 40.800 0.033 0.000 0.961 26 D HN 0.126 nan 8.370 nan 0.000 0.470 27 A N 0.934 123.809 122.820 0.092 0.000 1.902 27 A HA -0.121 4.204 4.320 0.008 0.000 0.217 27 A C 2.405 180.112 177.584 0.206 0.000 1.181 27 A CA 0.895 53.032 52.037 0.166 0.000 0.623 27 A CB -0.799 18.350 19.000 0.248 0.000 0.818 27 A HN 0.177 nan 8.150 nan 0.000 0.443 28 L N -1.035 120.297 121.223 0.182 0.000 2.017 28 L HA -0.193 4.152 4.340 0.008 0.000 0.208 28 L C 2.823 179.743 176.870 0.083 0.000 1.073 28 L CA 1.819 56.729 54.840 0.116 0.000 0.745 28 L CB -0.485 41.642 42.059 0.114 0.000 0.894 28 L HN 0.493 nan 8.230 nan 0.000 0.432 29 R N 0.117 120.656 120.500 0.065 0.000 2.070 29 R HA -0.159 4.186 4.340 0.008 0.000 0.233 29 R C 2.211 178.518 176.300 0.011 0.000 1.137 29 R CA 1.941 58.067 56.100 0.044 0.000 0.945 29 R CB -0.328 29.998 30.300 0.044 0.000 0.845 29 R HN 0.141 nan 8.270 nan 0.000 0.430 30 V N 0.730 120.653 119.914 0.015 0.000 2.343 30 V HA -0.228 3.896 4.120 0.008 0.000 0.247 30 V C 2.309 178.361 176.094 -0.070 0.000 1.051 30 V CA 2.346 64.653 62.300 0.011 0.000 1.036 30 V CB -0.630 31.229 31.823 0.061 0.000 0.654 30 V HN 0.509 nan 8.190 nan 0.000 0.451 31 T N 0.319 114.768 114.554 -0.175 0.000 2.788 31 T HA -0.116 4.239 4.350 0.008 0.000 0.268 31 T C 1.899 176.214 174.700 -0.641 0.000 1.044 31 T CA 1.514 63.341 62.100 -0.456 0.000 1.139 31 T CB -0.616 67.800 68.868 -0.753 0.000 0.867 31 T HN 0.625 nan 8.240 nan 0.000 0.454 32 G N 1.174 109.695 108.800 -0.465 0.000 2.408 32 G HA2 -0.167 3.798 3.960 0.008 0.000 0.217 32 G HA3 -0.167 3.798 3.960 0.008 0.000 0.217 32 G C 1.432 176.286 174.900 -0.075 0.000 1.150 32 G CA 0.508 45.521 45.100 -0.146 0.000 0.776 32 G HN 0.509 nan 8.290 nan 0.000 0.542 33 E N -0.197 119.974 120.200 -0.048 0.000 2.204 33 E HA -0.061 4.294 4.350 0.008 0.000 0.194 33 E C 2.444 179.067 176.600 0.040 0.000 0.989 33 E CA 1.206 57.610 56.400 0.008 0.000 0.824 33 E CB 0.034 29.752 29.700 0.031 0.000 0.756 33 E HN 0.503 nan 8.360 nan 0.000 0.477 34 V N -1.469 118.455 119.914 0.015 0.000 3.578 34 V HA 0.242 4.367 4.120 0.008 0.000 0.290 34 V C 1.731 177.851 176.094 0.043 0.000 1.376 34 V CA -0.084 62.294 62.300 0.130 0.000 1.083 34 V CB 0.425 32.324 31.823 0.127 0.000 0.911 34 V HN -0.041 nan 8.190 nan 0.000 0.433 35 R N 3.197 123.643 120.500 -0.090 0.000 2.127 35 R HA -0.189 4.155 4.340 0.008 0.000 0.238 35 R C 2.097 178.330 176.300 -0.111 0.000 1.134 35 R CA 2.306 58.343 56.100 -0.104 0.000 0.975 35 R CB -0.699 29.548 30.300 -0.090 0.000 0.865 35 R HN 0.858 nan 8.270 nan 0.000 0.447 36 E N -1.437 118.614 120.200 -0.248 0.000 2.418 36 E HA -0.193 4.162 4.350 0.008 0.000 0.197 36 E C 0.704 177.054 176.600 -0.417 0.000 1.026 36 E CA 1.052 57.227 56.400 -0.374 0.000 0.862 36 E CB -0.172 29.206 29.700 -0.537 0.000 0.799 36 E HN 0.594 nan 8.360 nan 0.000 0.518 37 Y N 0.286 120.582 120.300 -0.006 0.000 2.483 37 Y HA 0.399 4.953 4.550 0.007 0.000 0.258 37 Y C 0.811 176.712 175.900 0.002 0.000 1.083 37 Y CA -0.510 57.589 58.100 -0.001 0.000 1.283 37 Y CB 1.007 39.464 38.460 -0.005 0.000 1.178 37 Y HN -0.088 nan 8.280 nan 0.000 0.515 38 I N 1.285 121.928 120.570 0.122 0.000 2.499 38 I HA 0.169 4.343 4.170 0.008 0.000 0.288 38 I C -0.592 175.550 176.117 0.041 0.000 1.048 38 I CA -0.519 60.828 61.300 0.079 0.000 1.062 38 I CB 1.863 39.904 38.000 0.070 0.000 1.238 38 I HN 0.056 nan 8.210 nan 0.000 0.426 39 D N 2.156 122.587 120.400 0.051 0.000 2.433 39 D HA 0.065 4.710 4.640 0.008 0.000 0.211 39 D C 0.022 176.361 176.300 0.064 0.000 1.114 39 D CA 0.083 54.114 54.000 0.052 0.000 0.837 39 D CB 0.639 41.468 40.800 0.047 0.000 0.984 39 D HN 0.280 nan 8.370 nan 0.000 0.505 40 T N 0.547 115.139 114.554 0.063 0.000 2.809 40 T HA 0.535 4.890 4.350 0.008 0.000 0.284 40 T C -0.587 174.142 174.700 0.047 0.000 0.992 40 T CA -0.558 61.578 62.100 0.060 0.000 0.957 40 T CB 2.350 71.259 68.868 0.067 0.000 0.942 40 T HN -0.143 nan 8.240 nan 0.000 0.439 41 V N 3.468 123.412 119.914 0.050 0.000 2.540 41 V HA 0.500 4.625 4.120 0.008 0.000 0.302 41 V C 0.024 176.103 176.094 -0.025 0.000 1.035 41 V CA -1.033 61.293 62.300 0.043 0.000 0.873 41 V CB 2.015 33.918 31.823 0.134 0.000 0.992 41 V HN 0.726 nan 8.190 nan 0.000 0.428 42 K N 4.813 125.180 120.400 -0.054 0.000 2.234 42 K HA 0.632 4.957 4.320 0.008 0.000 0.277 42 K C -1.155 175.366 176.600 -0.131 0.000 1.038 42 K CA -0.378 55.838 56.287 -0.119 0.000 0.888 42 K CB 0.752 33.187 32.500 -0.109 0.000 1.091 42 K HN 0.624 nan 8.250 nan 0.000 0.467 43 I N 3.561 124.012 120.570 -0.198 0.000 2.433 43 I HA 0.375 4.550 4.170 0.008 0.000 0.292 43 I C 0.493 176.509 176.117 -0.169 0.000 1.001 43 I CA -0.739 60.434 61.300 -0.211 0.000 1.119 43 I CB 2.006 39.829 38.000 -0.295 0.000 1.289 43 I HN 0.785 nan 8.210 nan 0.000 0.438 44 G N 3.435 112.197 108.800 -0.063 0.000 3.075 44 G HA2 0.325 4.289 3.960 0.008 0.000 0.253 44 G HA3 0.325 4.289 3.960 0.008 0.000 0.253 44 G C 0.083 175.044 174.900 0.103 0.000 1.353 44 G CA -0.251 44.865 45.100 0.028 0.000 1.051 44 G HN 0.580 nan 8.290 nan 0.000 0.553 45 Y N 0.408 120.785 120.300 0.128 0.000 2.274 45 Y HA -0.048 4.507 4.550 0.007 0.000 0.290 45 Y C 0.029 175.907 175.900 -0.036 0.000 1.145 45 Y CA 1.031 59.103 58.100 -0.046 0.000 1.203 45 Y CB -0.595 37.783 38.460 -0.136 0.000 0.984 45 Y HN 0.311 nan 8.280 nan 0.000 0.533 46 P HA -0.225 nan 4.420 nan 0.000 0.215 46 P C 1.587 178.900 177.300 0.021 0.000 1.157 46 P CA 1.332 64.464 63.100 0.053 0.000 0.874 46 P CB 0.022 31.737 31.700 0.024 0.000 0.790 47 L N -1.106 120.117 121.223 0.000 0.000 2.102 47 L HA -0.030 4.314 4.340 0.008 0.000 0.202 47 L C 2.181 179.053 176.870 0.003 0.000 1.076 47 L CA 1.576 56.399 54.840 -0.027 0.000 0.761 47 L CB -1.108 40.893 42.059 -0.096 0.000 0.921 47 L HN -0.224 nan 8.230 nan 0.000 0.444 48 V N -0.048 119.891 119.914 0.043 0.000 2.407 48 V HA -0.279 3.846 4.120 0.008 0.000 0.248 48 V C 2.469 178.596 176.094 0.054 0.000 1.055 48 V CA 1.961 64.305 62.300 0.072 0.000 1.049 48 V CB -0.484 31.440 31.823 0.168 0.000 0.662 48 V HN 0.421 nan 8.190 nan 0.000 0.455 49 L N -0.744 120.511 121.223 0.054 0.000 2.395 49 L HA -0.042 4.303 4.340 0.008 0.000 0.218 49 L C 2.351 179.219 176.870 -0.003 0.000 1.130 49 L CA 0.917 55.757 54.840 0.001 0.000 0.826 49 L CB -0.365 41.672 42.059 -0.037 0.000 0.941 49 L HN 0.286 nan 8.230 nan 0.000 0.451 50 S N -0.849 114.855 115.700 0.007 0.000 2.439 50 S HA 0.006 4.480 4.470 0.008 0.000 0.224 50 S C 1.529 176.135 174.600 0.010 0.000 1.029 50 S CA 0.636 58.838 58.200 0.004 0.000 0.946 50 S CB 0.208 63.410 63.200 0.004 0.000 0.797 50 S HN 0.363 nan 8.310 nan 0.000 0.504 51 E N 0.221 120.430 120.200 0.016 0.000 2.539 51 E HA 0.343 4.697 4.350 0.008 0.000 0.215 51 E C 0.700 177.316 176.600 0.027 0.000 0.965 51 E CA 0.222 56.637 56.400 0.025 0.000 1.019 51 E CB 1.084 30.805 29.700 0.036 0.000 1.059 51 E HN 0.399 nan 8.360 nan 0.000 0.496 52 G N 1.747 110.562 108.800 0.025 0.000 2.675 52 G HA2 -0.199 3.766 3.960 0.008 0.000 0.686 52 G HA3 -0.199 3.766 3.960 0.008 0.000 0.686 52 G C 0.578 175.503 174.900 0.042 0.000 1.215 52 G CA -0.239 44.878 45.100 0.029 0.000 0.777 52 G HN -0.084 nan 8.290 nan 0.000 0.638 53 M N 0.436 120.067 119.600 0.052 0.000 2.358 53 M HA -0.045 4.439 4.480 0.008 0.000 0.264 53 M C 1.861 178.196 176.300 0.058 0.000 1.064 53 M CA 1.666 57.010 55.300 0.073 0.000 1.093 53 M CB -0.883 31.767 32.600 0.083 0.000 1.401 53 M HN 0.627 nan 8.290 nan 0.000 0.440 54 D N 0.379 120.810 120.400 0.050 0.000 2.309 54 D HA -0.118 4.526 4.640 0.008 0.000 0.212 54 D C 1.771 178.110 176.300 0.066 0.000 0.968 54 D CA 0.648 54.679 54.000 0.053 0.000 0.882 54 D CB -0.299 40.529 40.800 0.045 0.000 0.918 54 D HN 0.299 nan 8.370 nan 0.000 0.503 55 I N 0.591 121.197 120.570 0.059 0.000 2.454 55 I HA -0.199 3.976 4.170 0.008 0.000 0.254 55 I C 1.933 178.091 176.117 0.067 0.000 1.156 55 I CA 0.768 62.116 61.300 0.080 0.000 1.433 55 I CB 0.001 38.010 38.000 0.015 0.000 1.082 55 I HN -0.058 nan 8.210 nan 0.000 0.432 56 I N 0.131 120.711 120.570 0.016 0.000 2.179 56 I HA -0.287 3.888 4.170 0.008 0.000 0.242 56 I C 2.564 178.744 176.117 0.105 0.000 1.088 56 I CA 1.387 62.695 61.300 0.013 0.000 1.357 56 I CB -0.623 37.375 38.000 -0.002 0.000 1.051 56 I HN 0.249 nan 8.210 nan 0.000 0.409 57 A N 0.061 122.935 122.820 0.091 0.000 1.930 57 A HA -0.250 4.074 4.320 0.008 0.000 0.217 57 A C 2.299 179.943 177.584 0.099 0.000 1.175 57 A CA 1.797 53.885 52.037 0.084 0.000 0.627 57 A CB -0.616 18.419 19.000 0.059 0.000 0.815 57 A HN 0.501 nan 8.150 nan 0.000 0.443 58 E N -1.280 118.997 120.200 0.127 0.000 2.077 58 E HA -0.194 4.160 4.350 0.008 0.000 0.193 58 E C 1.628 178.300 176.600 0.120 0.000 0.989 58 E CA 1.254 57.718 56.400 0.106 0.000 0.800 58 E CB -0.235 29.546 29.700 0.135 0.000 0.746 58 E HN 0.536 nan 8.360 nan 0.000 0.452 59 F N 1.061 121.024 119.950 0.022 0.000 2.102 59 F HA -0.059 4.472 4.527 0.007 0.000 0.298 59 F C 2.577 178.430 175.800 0.087 0.000 1.105 59 F CA 1.310 59.386 58.000 0.126 0.000 1.239 59 F CB -0.395 38.744 39.000 0.231 0.000 0.991 59 F HN -0.058 nan 8.300 nan 0.000 0.474 60 R N 0.131 120.789 120.500 0.263 0.000 2.103 60 R HA -0.232 4.113 4.340 0.008 0.000 0.242 60 R C 2.269 178.601 176.300 0.054 0.000 1.142 60 R CA 1.974 58.164 56.100 0.151 0.000 0.960 60 R CB -0.390 29.975 30.300 0.109 0.000 0.858 60 R HN 0.238 nan 8.270 nan 0.000 0.439 61 K N 0.592 120.993 120.400 0.002 0.000 2.001 61 K HA -0.158 4.167 4.320 0.008 0.000 0.208 61 K C 2.178 178.686 176.600 -0.154 0.000 1.048 61 K CA 1.301 57.555 56.287 -0.056 0.000 0.932 61 K CB -0.025 32.443 32.500 -0.053 0.000 0.715 61 K HN -0.031 nan 8.250 nan 0.000 0.437 62 R N -0.787 119.522 120.500 -0.317 0.000 2.083 62 R HA -0.091 4.254 4.340 0.008 0.000 0.237 62 R C 1.726 177.626 176.300 -0.667 0.000 1.137 62 R CA 2.165 57.886 56.100 -0.631 0.000 0.951 62 R CB -0.127 29.499 30.300 -1.124 0.000 0.851 62 R HN 0.270 nan 8.270 nan 0.000 0.434 63 F N -1.582 118.316 119.950 -0.086 0.000 2.721 63 F HA 0.316 4.847 4.527 0.006 0.000 0.301 63 F C 1.334 177.120 175.800 -0.025 0.000 1.096 63 F CA 0.107 58.064 58.000 -0.071 0.000 1.308 63 F CB 0.772 39.711 39.000 -0.101 0.000 1.086 63 F HN 0.138 nan 8.300 nan 0.000 0.587 64 G N 1.715 110.576 108.800 0.101 0.000 2.305 64 G HA2 -0.329 3.636 3.960 0.008 0.000 0.287 64 G HA3 -0.329 3.636 3.960 0.008 0.000 0.287 64 G C 0.157 175.119 174.900 0.104 0.000 1.036 64 G CA 0.201 45.348 45.100 0.077 0.000 0.887 64 G HN 0.547 nan 8.290 nan 0.000 0.505 65 C N -1.477 117.915 119.300 0.153 0.000 2.401 65 C HA 0.947 5.412 4.460 0.008 0.000 0.356 65 C C 0.736 175.794 174.990 0.112 0.000 1.192 65 C CA -2.116 56.982 59.018 0.133 0.000 2.028 65 C CB 1.664 29.505 27.740 0.168 0.000 2.344 65 C HN 0.494 nan 8.230 nan 0.000 0.525 66 R N 1.306 121.856 120.500 0.083 0.000 2.490 66 R HA 0.540 4.884 4.340 0.008 0.000 0.278 66 R C -0.447 175.891 176.300 0.064 0.000 1.069 66 R CA -0.423 55.716 56.100 0.066 0.000 1.080 66 R CB 0.673 31.005 30.300 0.053 0.000 1.030 66 R HN 0.701 nan 8.270 nan 0.000 0.491 67 I N 4.677 125.273 120.570 0.044 0.000 2.389 67 I HA 0.364 4.539 4.170 0.008 0.000 0.288 67 I C 0.287 176.371 176.117 -0.055 0.000 0.999 67 I CA -0.677 60.623 61.300 0.001 0.000 1.129 67 I CB 1.469 39.471 38.000 0.004 0.000 1.288 67 I HN 0.403 nan 8.210 nan 0.000 0.444 68 I N 5.197 125.691 120.570 -0.125 0.000 2.321 68 I HA 0.372 4.546 4.170 0.008 0.000 0.291 68 I C 0.651 176.577 176.117 -0.318 0.000 0.998 68 I CA -0.606 60.568 61.300 -0.210 0.000 1.227 68 I CB 1.747 39.555 38.000 -0.320 0.000 1.368 68 I HN 0.616 nan 8.210 nan 0.000 0.466 69 A N 5.449 128.003 122.820 -0.443 0.000 2.395 69 A HA 0.543 4.867 4.320 0.008 0.000 0.286 69 A C 0.803 177.928 177.584 -0.765 0.000 1.193 69 A CA -0.333 51.169 52.037 -0.890 0.000 0.852 69 A CB 0.241 18.424 19.000 -1.363 0.000 1.118 69 A HN 0.873 nan 8.150 nan 0.000 0.524 70 A N 3.072 125.563 122.820 -0.548 0.000 2.840 70 A HA 0.440 4.765 4.320 0.008 0.000 0.269 70 A C 0.713 178.236 177.584 -0.102 0.000 1.439 70 A CA -0.306 51.574 52.037 -0.261 0.000 1.083 70 A CB -0.973 17.931 19.000 -0.159 0.000 1.019 70 A HN 0.876 nan 8.150 nan 0.000 0.607 71 F N 0.366 120.097 119.950 -0.365 0.000 2.456 71 F HA -0.015 4.516 4.527 0.007 0.000 0.298 71 F C 0.923 176.674 175.800 -0.082 0.000 1.104 71 F CA 0.198 57.925 58.000 -0.455 0.000 1.435 71 F CB -0.083 38.637 39.000 -0.468 0.000 1.078 71 F HN 0.292 nan 8.300 nan 0.000 0.546 72 K N 1.121 121.585 120.400 0.106 0.000 3.451 72 K HA -0.172 4.152 4.320 0.008 0.000 0.273 72 K C -0.543 176.185 176.600 0.213 0.000 0.944 72 K CA -0.305 56.023 56.287 0.070 0.000 0.734 72 K CB -1.788 30.714 32.500 0.003 0.000 1.437 72 K HN 0.017 nan 8.250 nan 0.000 0.454 73 V N 0.426 120.439 119.914 0.165 0.000 2.644 73 V HA 0.088 4.212 4.120 0.008 0.000 0.305 73 V C 1.199 177.345 176.094 0.086 0.000 1.053 73 V CA 1.258 63.643 62.300 0.142 0.000 1.186 73 V CB 1.125 33.005 31.823 0.095 0.000 0.895 73 V HN 0.614 nan 8.190 nan 0.000 0.490 74 A N 3.507 126.349 122.820 0.037 0.000 3.106 74 A HA 0.395 4.720 4.320 0.008 0.000 0.227 74 A C -0.117 177.409 177.584 -0.096 0.000 0.920 74 A CA -0.402 51.565 52.037 -0.116 0.000 1.088 74 A CB -0.010 18.905 19.000 -0.142 0.000 1.233 74 A HN 0.753 nan 8.150 nan 0.000 0.503 75 D N 0.018 120.385 120.400 -0.054 0.000 2.666 75 D HA 0.538 5.182 4.640 0.008 0.000 0.252 75 D C 0.522 176.798 176.300 -0.041 0.000 1.143 75 D CA -0.341 53.637 54.000 -0.038 0.000 1.096 75 D CB 1.448 42.238 40.800 -0.018 0.000 1.260 75 D HN 0.445 nan 8.370 nan 0.000 0.633 76 I N -2.000 118.554 120.570 -0.026 0.000 3.138 76 I HA 0.230 4.405 4.170 0.008 0.000 0.288 76 I C -1.836 174.272 176.117 -0.014 0.000 1.148 76 I CA -1.377 59.911 61.300 -0.020 0.000 1.315 76 I CB 0.281 38.273 38.000 -0.013 0.000 1.426 76 I HN 0.111 nan 8.210 nan 0.000 0.615 77 P HA -0.175 nan 4.420 nan 0.000 0.215 77 P C 1.142 178.443 177.300 0.002 0.000 1.157 77 P CA 1.703 64.802 63.100 -0.002 0.000 0.874 77 P CB 0.106 31.806 31.700 0.001 0.000 0.790 78 E N -1.384 118.817 120.200 0.001 0.000 2.110 78 E HA -0.127 4.227 4.350 0.008 0.000 0.193 78 E C 1.990 178.592 176.600 0.003 0.000 0.988 78 E CA 1.640 58.042 56.400 0.003 0.000 0.804 78 E CB -1.200 28.501 29.700 0.001 0.000 0.745 78 E HN 0.226 nan 8.360 nan 0.000 0.458 79 T N 0.604 115.157 114.554 -0.002 0.000 2.857 79 T HA -0.048 4.307 4.350 0.008 0.000 0.266 79 T C 1.460 176.161 174.700 0.001 0.000 1.048 79 T CA 0.955 63.052 62.100 -0.004 0.000 1.139 79 T CB -0.214 68.648 68.868 -0.011 0.000 0.874 79 T HN 0.069 nan 8.240 nan 0.000 0.455 80 N N 1.384 120.085 118.700 0.002 0.000 2.149 80 N HA -0.071 4.674 4.740 0.008 0.000 0.188 80 N C 1.896 177.413 175.510 0.011 0.000 1.019 80 N CA 0.968 54.023 53.050 0.008 0.000 0.857 80 N CB -0.226 38.264 38.487 0.005 0.000 0.997 80 N HN 0.523 nan 8.380 nan 0.000 0.426 81 E N 0.720 120.930 120.200 0.015 0.000 2.051 81 E HA -0.156 4.199 4.350 0.008 0.000 0.192 81 E C 1.729 178.342 176.600 0.021 0.000 0.991 81 E CA 1.011 57.427 56.400 0.026 0.000 0.799 81 E CB -0.061 29.656 29.700 0.028 0.000 0.748 81 E HN 0.406 nan 8.360 nan 0.000 0.449 82 K N 0.484 120.892 120.400 0.014 0.000 2.057 82 K HA -0.119 4.206 4.320 0.008 0.000 0.207 82 K C 2.207 178.810 176.600 0.006 0.000 1.049 82 K CA 1.033 57.327 56.287 0.012 0.000 0.931 82 K CB -0.127 32.377 32.500 0.006 0.000 0.714 82 K HN 0.119 nan 8.250 nan 0.000 0.440 83 I N 0.641 121.214 120.570 0.005 0.000 2.179 83 I HA -0.346 3.828 4.170 0.008 0.000 0.242 83 I C 2.408 178.503 176.117 -0.037 0.000 1.088 83 I CA 0.921 62.231 61.300 0.016 0.000 1.357 83 I CB -0.376 37.652 38.000 0.047 0.000 1.051 83 I HN 0.256 nan 8.210 nan 0.000 0.409 84 C N 0.264 119.509 119.300 -0.092 0.000 2.429 84 C HA -0.167 4.298 4.460 0.008 0.000 0.277 84 C C 2.967 177.796 174.990 -0.268 0.000 1.262 84 C CA 0.879 59.715 59.018 -0.303 0.000 1.733 84 C CB -1.195 26.460 27.740 -0.142 0.000 2.010 84 C HN 0.439 nan 8.230 nan 0.000 0.483 85 R N 0.832 121.317 120.500 -0.026 0.000 2.081 85 R HA -0.125 4.220 4.340 0.008 0.000 0.235 85 R C 2.239 178.566 176.300 0.045 0.000 1.131 85 R CA 1.721 57.863 56.100 0.069 0.000 0.960 85 R CB -0.365 29.977 30.300 0.069 0.000 0.856 85 R HN 0.513 nan 8.270 nan 0.000 0.436 86 A N -0.529 122.298 122.820 0.012 0.000 1.930 86 A HA -0.097 4.227 4.320 0.008 0.000 0.217 86 A C 2.084 179.689 177.584 0.034 0.000 1.175 86 A CA 1.819 53.876 52.037 0.034 0.000 0.627 86 A CB -0.565 18.456 19.000 0.036 0.000 0.815 86 A HN 0.397 nan 8.150 nan 0.000 0.443 87 T N -0.510 114.020 114.554 -0.040 0.000 2.812 87 T HA -0.039 4.316 4.350 0.008 0.000 0.264 87 T C 1.427 176.088 174.700 -0.065 0.000 1.042 87 T CA 1.369 63.423 62.100 -0.077 0.000 1.140 87 T CB -0.360 68.372 68.868 -0.227 0.000 0.870 87 T HN 0.401 nan 8.240 nan 0.000 0.445 88 F N 1.571 121.540 119.950 0.031 0.000 2.259 88 F HA 0.210 4.741 4.527 0.008 0.000 0.298 88 F C 2.243 178.055 175.800 0.019 0.000 1.088 88 F CA 0.116 58.123 58.000 0.012 0.000 1.358 88 F CB -0.542 38.465 39.000 0.011 0.000 1.040 88 F HN 0.070 nan 8.300 nan 0.000 0.505 89 K N 0.729 121.244 120.400 0.192 0.000 2.147 89 K HA -0.112 4.213 4.320 0.008 0.000 0.205 89 K C 2.025 178.683 176.600 0.097 0.000 1.049 89 K CA 1.198 57.557 56.287 0.121 0.000 0.936 89 K CB -0.225 32.328 32.500 0.088 0.000 0.722 89 K HN 0.167 nan 8.250 nan 0.000 0.446 90 A N -0.110 122.766 122.820 0.093 0.000 2.209 90 A HA 0.136 4.461 4.320 0.008 0.000 0.212 90 A C 1.429 179.059 177.584 0.077 0.000 1.158 90 A CA 1.091 53.174 52.037 0.077 0.000 0.742 90 A CB -0.414 18.631 19.000 0.076 0.000 0.790 90 A HN 0.617 nan 8.150 nan 0.000 0.472 91 G N -2.447 106.413 108.800 0.100 0.000 2.184 91 G HA2 0.146 4.111 3.960 0.008 0.000 0.206 91 G HA3 0.146 4.111 3.960 0.008 0.000 0.206 91 G C 0.449 175.408 174.900 0.099 0.000 0.995 91 G CA 0.121 45.275 45.100 0.090 0.000 0.651 91 G HN 1.544 nan 8.290 nan 0.000 0.511 92 A N 0.435 123.324 122.820 0.115 0.000 2.498 92 A HA 0.501 4.826 4.320 0.008 0.000 0.239 92 A C 1.181 178.879 177.584 0.190 0.000 1.068 92 A CA 0.958 53.056 52.037 0.101 0.000 0.766 92 A CB 0.260 19.259 19.000 -0.002 0.000 1.003 92 A HN 0.243 nan 8.150 nan 0.000 0.497 93 D N 0.485 120.951 120.400 0.111 0.000 2.249 93 D HA 0.269 4.914 4.640 0.008 0.000 0.205 93 D C 0.685 177.068 176.300 0.138 0.000 0.962 93 D CA 1.715 55.764 54.000 0.082 0.000 0.860 93 D CB 0.282 41.115 40.800 0.057 0.000 0.955 93 D HN 0.715 nan 8.370 nan 0.000 0.505 94 A N 0.151 123.107 122.820 0.228 0.000 2.609 94 A HA 0.660 4.985 4.320 0.008 0.000 0.291 94 A C -1.617 176.100 177.584 0.222 0.000 1.096 94 A CA -0.604 51.633 52.037 0.334 0.000 0.684 94 A CB 1.814 21.050 19.000 0.393 0.000 1.282 94 A HN 0.072 nan 8.150 nan 0.000 0.412 95 I N 0.640 121.349 120.570 0.232 0.000 2.647 95 I HA 0.600 4.775 4.170 0.008 0.000 0.295 95 I C -1.406 174.736 176.117 0.042 0.000 1.078 95 I CA -1.163 60.110 61.300 -0.044 0.000 1.048 95 I CB 1.583 39.455 38.000 -0.212 0.000 1.239 95 I HN 0.620 nan 8.210 nan 0.000 0.421 96 I N 7.464 127.995 120.570 -0.064 0.000 2.365 96 I HA 0.365 4.539 4.170 0.008 0.000 0.291 96 I C -0.433 175.686 176.117 0.003 0.000 1.004 96 I CA -0.702 60.598 61.300 0.001 0.000 1.311 96 I CB 1.523 39.477 38.000 -0.077 0.000 1.401 96 I HN 0.323 nan 8.210 nan 0.000 0.491 97 V N 3.041 122.968 119.914 0.022 0.000 2.656 97 V HA 0.484 4.609 4.120 0.008 0.000 0.307 97 V C -0.164 175.937 176.094 0.012 0.000 1.051 97 V CA -0.769 61.545 62.300 0.023 0.000 0.893 97 V CB 1.643 33.483 31.823 0.029 0.000 0.999 97 V HN 0.575 nan 8.190 nan 0.000 0.426 98 H N 2.902 121.958 119.070 -0.022 0.000 2.732 98 H HA 0.357 4.918 4.556 0.008 0.000 0.351 98 H C 1.166 176.435 175.328 -0.099 0.000 1.090 98 H CA 1.122 57.142 56.048 -0.047 0.000 1.431 98 H CB 2.069 31.694 29.762 -0.228 0.000 1.447 98 H HN 1.038 nan 8.280 nan 0.000 0.582 99 G N 3.075 111.986 108.800 0.184 0.000 2.887 99 G HA2 -0.134 3.831 3.960 0.008 0.000 0.211 99 G HA3 -0.134 3.831 3.960 0.008 0.000 0.211 99 G C 1.391 176.361 174.900 0.117 0.000 1.152 99 G CA -0.104 45.066 45.100 0.116 0.000 0.769 99 G HN 0.645 nan 8.290 nan 0.000 0.541 100 F N 1.361 121.397 119.950 0.144 0.000 2.293 100 F HA 0.164 4.695 4.527 0.007 0.000 0.300 100 F C -0.680 175.139 175.800 0.031 0.000 1.086 100 F CA -0.009 58.032 58.000 0.069 0.000 1.375 100 F CB -1.125 37.894 39.000 0.032 0.000 1.045 100 F HN -0.006 nan 8.300 nan 0.000 0.516 101 P HA 0.205 nan 4.420 nan 0.000 0.242 101 P C 0.385 177.655 177.300 -0.050 0.000 1.197 101 P CA 1.257 64.237 63.100 -0.200 0.000 0.765 101 P CB -0.045 31.440 31.700 -0.359 0.000 0.936 102 G N -1.118 107.677 108.800 -0.010 0.000 2.612 102 G HA2 0.030 3.994 3.960 0.008 0.000 0.686 102 G HA3 0.030 3.994 3.960 0.008 0.000 0.686 102 G C 0.779 175.684 174.900 0.010 0.000 1.274 102 G CA -0.495 44.615 45.100 0.018 0.000 0.849 102 G HN 0.071 nan 8.290 nan 0.000 0.595 103 A N -0.290 122.542 122.820 0.021 0.000 1.933 103 A HA 0.060 4.385 4.320 0.008 0.000 0.218 103 A C 2.150 179.741 177.584 0.012 0.000 1.175 103 A CA 2.617 54.667 52.037 0.020 0.000 0.628 103 A CB -0.568 18.448 19.000 0.026 0.000 0.814 103 A HN 1.385 nan 8.150 nan 0.000 0.444 104 D N -0.309 120.096 120.400 0.008 0.000 2.144 104 D HA -0.079 4.565 4.640 0.008 0.000 0.200 104 D C 1.806 178.106 176.300 0.000 0.000 0.978 104 D CA 1.544 55.547 54.000 0.005 0.000 0.833 104 D CB -0.893 39.910 40.800 0.005 0.000 0.961 104 D HN 0.293 nan 8.370 nan 0.000 0.470 105 S N -0.280 115.414 115.700 -0.010 0.000 2.383 105 S HA -0.053 4.422 4.470 0.008 0.000 0.227 105 S C 2.191 176.785 174.600 -0.010 0.000 1.026 105 S CA 0.718 58.907 58.200 -0.019 0.000 0.981 105 S CB -0.145 63.025 63.200 -0.049 0.000 0.818 105 S HN 0.188 nan 8.310 nan 0.000 0.472 106 V N 1.813 121.724 119.914 -0.006 0.000 2.379 106 V HA -0.073 4.052 4.120 0.008 0.000 0.245 106 V C 2.458 178.559 176.094 0.010 0.000 1.044 106 V CA 1.613 63.914 62.300 0.003 0.000 1.036 106 V CB -0.569 31.258 31.823 0.006 0.000 0.664 106 V HN 0.273 nan 8.190 nan 0.000 0.453 107 R N 1.420 121.926 120.500 0.011 0.000 2.127 107 R HA -0.103 4.242 4.340 0.008 0.000 0.238 107 R C 2.069 178.382 176.300 0.021 0.000 1.134 107 R CA 1.853 57.962 56.100 0.014 0.000 0.975 107 R CB -0.942 29.366 30.300 0.013 0.000 0.865 107 R HN 0.447 nan 8.270 nan 0.000 0.447 108 A N -0.433 122.399 122.820 0.020 0.000 1.902 108 A HA -0.162 4.162 4.320 0.008 0.000 0.217 108 A C 2.496 180.106 177.584 0.043 0.000 1.181 108 A CA 1.613 53.666 52.037 0.026 0.000 0.623 108 A CB -1.012 17.999 19.000 0.019 0.000 0.818 108 A HN 0.543 nan 8.150 nan 0.000 0.443 109 C N -0.799 118.527 119.300 0.044 0.000 2.446 109 C HA -0.008 4.456 4.460 0.008 0.000 0.277 109 C C 2.612 177.663 174.990 0.103 0.000 1.275 109 C CA 0.881 59.944 59.018 0.075 0.000 1.727 109 C CB -1.534 26.241 27.740 0.059 0.000 2.010 109 C HN 0.625 nan 8.230 nan 0.000 0.486 110 L N 1.375 122.633 121.223 0.059 0.000 2.079 110 L HA -0.165 4.179 4.340 0.008 0.000 0.210 110 L C 2.355 179.251 176.870 0.044 0.000 1.081 110 L CA 1.345 56.211 54.840 0.043 0.000 0.752 110 L CB -0.775 41.292 42.059 0.012 0.000 0.896 110 L HN 0.414 nan 8.230 nan 0.000 0.433 111 N N -0.224 118.503 118.700 0.044 0.000 2.120 111 N HA -0.141 4.604 4.740 0.008 0.000 0.188 111 N C 1.875 177.419 175.510 0.057 0.000 1.024 111 N CA 1.283 54.356 53.050 0.038 0.000 0.852 111 N CB -0.450 38.057 38.487 0.034 0.000 1.003 111 N HN 0.133 nan 8.380 nan 0.000 0.424 112 V N 1.438 121.413 119.914 0.101 0.000 2.358 112 V HA -0.117 4.008 4.120 0.008 0.000 0.246 112 V C 2.415 178.604 176.094 0.158 0.000 1.047 112 V CA 1.586 63.977 62.300 0.153 0.000 1.035 112 V CB -0.974 30.976 31.823 0.213 0.000 0.658 112 V HN 0.269 nan 8.190 nan 0.000 0.452 113 A N -0.291 122.633 122.820 0.172 0.000 1.940 113 A HA -0.291 4.034 4.320 0.008 0.000 0.219 113 A C 2.290 179.798 177.584 -0.127 0.000 1.176 113 A CA 2.106 54.105 52.037 -0.064 0.000 0.631 113 A CB -0.490 18.516 19.000 0.009 0.000 0.814 113 A HN 0.631 nan 8.150 nan 0.000 0.446 114 E N -0.197 119.976 120.200 -0.044 0.000 2.072 114 E HA -0.212 4.142 4.350 0.008 0.000 0.191 114 E C 1.890 178.460 176.600 -0.050 0.000 0.985 114 E CA 1.288 57.658 56.400 -0.050 0.000 0.801 114 E CB -0.135 29.552 29.700 -0.022 0.000 0.750 114 E HN 0.751 nan 8.360 nan 0.000 0.452 115 E N -0.337 119.849 120.200 -0.024 0.000 2.153 115 E HA -0.146 4.209 4.350 0.008 0.000 0.194 115 E C 1.713 178.291 176.600 -0.036 0.000 0.988 115 E CA 1.113 57.505 56.400 -0.014 0.000 0.811 115 E CB 0.032 29.743 29.700 0.019 0.000 0.746 115 E HN 0.383 nan 8.360 nan 0.000 0.466 116 M N -0.866 118.687 119.600 -0.079 0.000 2.371 116 M HA 0.203 4.687 4.480 0.008 0.000 0.246 116 M C 0.742 176.921 176.300 -0.202 0.000 1.103 116 M CA 0.243 55.469 55.300 -0.124 0.000 1.010 116 M CB 1.203 33.737 32.600 -0.109 0.000 1.457 116 M HN 0.165 nan 8.290 nan 0.000 0.486 117 G N 2.304 110.988 108.800 -0.193 0.000 2.246 117 G HA2 -0.208 3.756 3.960 0.008 0.000 0.273 117 G HA3 -0.208 3.756 3.960 0.008 0.000 0.273 117 G C -0.077 174.665 174.900 -0.264 0.000 1.055 117 G CA 0.033 45.025 45.100 -0.182 0.000 0.851 117 G HN 0.364 nan 8.290 nan 0.000 0.500 118 R N -0.573 119.674 120.500 -0.421 0.000 3.084 118 R HA 0.753 5.098 4.340 0.008 0.000 0.234 118 R C 0.028 176.142 176.300 -0.310 0.000 1.433 118 R CA -0.730 55.062 56.100 -0.512 0.000 1.053 118 R CB 0.719 30.241 30.300 -1.296 0.000 1.449 118 R HN 0.443 nan 8.270 nan 0.000 0.505 119 E N 0.185 120.289 120.200 -0.160 0.000 2.312 119 E HA 0.487 4.842 4.350 0.008 0.000 0.267 119 E C -0.981 175.703 176.600 0.140 0.000 0.894 119 E CA -0.992 55.393 56.400 -0.024 0.000 0.773 119 E CB 2.821 32.506 29.700 -0.024 0.000 1.241 119 E HN 0.029 nan 8.360 nan 0.000 0.432 120 V N 2.438 122.384 119.914 0.052 0.000 2.459 120 V HA 0.370 4.495 4.120 0.008 0.000 0.295 120 V C -1.043 175.031 176.094 -0.033 0.000 1.029 120 V CA -0.605 61.756 62.300 0.102 0.000 0.874 120 V CB 0.834 32.684 31.823 0.045 0.000 0.985 120 V HN 0.502 nan 8.190 nan 0.000 0.438 121 F N 4.576 124.503 119.950 -0.038 0.000 2.427 121 F HA 0.565 5.097 4.527 0.009 0.000 0.346 121 F C -0.114 175.615 175.800 -0.118 0.000 1.120 121 F CA -0.653 57.301 58.000 -0.077 0.000 1.033 121 F CB 1.715 40.701 39.000 -0.024 0.000 1.126 121 F HN 0.285 nan 8.300 nan 0.000 0.462 122 L N 5.763 126.920 121.223 -0.111 0.000 2.257 122 L HA 0.484 4.829 4.340 0.008 0.000 0.290 122 L C -0.972 175.932 176.870 0.057 0.000 1.044 122 L CA -0.653 54.145 54.840 -0.071 0.000 0.810 122 L CB 0.738 42.674 42.059 -0.204 0.000 1.193 122 L HN 0.521 nan 8.230 nan 0.000 0.425 123 L N 5.385 126.642 121.223 0.056 0.000 2.313 123 L HA 0.420 4.764 4.340 0.008 0.000 0.282 123 L C 0.969 177.929 176.870 0.151 0.000 1.092 123 L CA 0.889 55.765 54.840 0.060 0.000 0.831 123 L CB 0.941 42.925 42.059 -0.124 0.000 1.159 123 L HN 0.934 nan 8.230 nan 0.000 0.442 124 T N 0.934 115.599 114.554 0.184 0.000 3.535 124 T HA 0.209 4.564 4.350 0.008 0.000 0.223 124 T C 0.460 175.278 174.700 0.198 0.000 0.933 124 T CA -0.052 62.171 62.100 0.205 0.000 1.445 124 T CB -0.353 68.628 68.868 0.189 0.000 1.286 124 T HN 0.573 nan 8.240 nan 0.000 0.436 125 E N 0.493 120.778 120.200 0.142 0.000 2.191 125 E HA 0.480 4.834 4.350 0.008 0.000 0.278 125 E C -0.742 175.932 176.600 0.124 0.000 0.972 125 E CA -0.544 55.927 56.400 0.118 0.000 0.804 125 E CB 1.143 30.878 29.700 0.058 0.000 1.110 125 E HN 0.404 nan 8.360 nan 0.000 0.394 126 M N 1.774 121.465 119.600 0.151 0.000 2.283 126 M HA 0.100 4.584 4.480 0.008 0.000 0.314 126 M C 1.279 177.649 176.300 0.117 0.000 1.153 126 M CA -0.165 55.251 55.300 0.194 0.000 1.084 126 M CB 1.413 34.243 32.600 0.384 0.000 1.468 126 M HN 0.646 nan 8.290 nan 0.000 0.474 127 S N -1.000 114.801 115.700 0.168 0.000 2.501 127 S HA 0.003 4.478 4.470 0.008 0.000 0.220 127 S C 0.614 175.266 174.600 0.087 0.000 0.997 127 S CA -0.162 58.097 58.200 0.098 0.000 0.919 127 S CB -0.437 62.818 63.200 0.092 0.000 0.778 127 S HN 0.769 nan 8.310 nan 0.000 0.523 128 H N 0.980 120.068 119.070 0.030 0.000 2.546 128 H HA 0.414 4.974 4.556 0.008 0.000 0.365 128 H C -2.314 173.018 175.328 0.007 0.000 1.220 128 H CA -1.833 54.227 56.048 0.021 0.000 1.386 128 H CB -0.517 29.264 29.762 0.031 0.000 1.510 128 H HN -0.079 nan 8.280 nan 0.000 0.591 129 P HA -0.104 nan 4.420 nan 0.000 0.216 129 P C 1.729 178.884 177.300 -0.242 0.000 1.153 129 P CA 2.345 65.364 63.100 -0.135 0.000 0.858 129 P CB -0.386 31.291 31.700 -0.037 0.000 0.789 130 G N -0.095 108.562 108.800 -0.238 0.000 2.501 130 G HA2 -0.227 3.738 3.960 0.008 0.000 0.220 130 G HA3 -0.227 3.738 3.960 0.008 0.000 0.220 130 G C 1.558 176.249 174.900 -0.347 0.000 1.114 130 G CA 0.714 45.703 45.100 -0.185 0.000 0.757 130 G HN 0.342 nan 8.290 nan 0.000 0.559 131 A N 0.736 123.127 122.820 -0.714 0.000 2.070 131 A HA -0.002 4.322 4.320 0.008 0.000 0.220 131 A C 2.072 179.522 177.584 -0.223 0.000 1.159 131 A CA 1.617 53.423 52.037 -0.385 0.000 0.656 131 A CB -0.255 18.537 19.000 -0.346 0.000 0.800 131 A HN 0.494 nan 8.150 nan 0.000 0.453 132 E N -0.700 119.356 120.200 -0.240 0.000 2.274 132 E HA -0.099 4.256 4.350 0.008 0.000 0.194 132 E C 1.878 178.327 176.600 -0.252 0.000 0.996 132 E CA 0.867 57.152 56.400 -0.192 0.000 0.840 132 E CB -0.214 29.387 29.700 -0.165 0.000 0.772 132 E HN 0.702 nan 8.360 nan 0.000 0.491 133 M N -0.705 118.670 119.600 -0.375 0.000 2.077 133 M HA -0.092 4.392 4.480 0.008 0.000 0.261 133 M C 1.234 177.021 176.300 -0.856 0.000 1.070 133 M CA 1.825 56.693 55.300 -0.720 0.000 1.125 133 M CB 0.005 31.985 32.600 -1.033 0.000 1.339 133 M HN 0.125 nan 8.290 nan 0.000 0.409 134 F N -1.997 117.903 119.950 -0.083 0.000 2.658 134 F HA 0.247 4.778 4.527 0.007 0.000 0.293 134 F C 1.849 177.597 175.800 -0.086 0.000 0.986 134 F CA -0.331 57.616 58.000 -0.089 0.000 1.182 134 F CB 0.016 38.941 39.000 -0.126 0.000 0.965 134 F HN -0.119 nan 8.300 nan 0.000 0.659 135 I N 0.647 121.254 120.570 0.063 0.000 2.202 135 I HA -0.269 3.905 4.170 0.008 0.000 0.242 135 I C 2.591 178.734 176.117 0.044 0.000 1.091 135 I CA 1.498 62.827 61.300 0.048 0.000 1.368 135 I CB -0.385 37.650 38.000 0.058 0.000 1.058 135 I HN 0.219 nan 8.210 nan 0.000 0.410 136 Q N 1.049 120.847 119.800 -0.003 0.000 2.112 136 Q HA -0.219 4.125 4.340 0.008 0.000 0.206 136 Q C 2.167 178.169 176.000 0.003 0.000 0.987 136 Q CA 2.093 57.890 55.803 -0.010 0.000 0.858 136 Q CB -0.375 28.333 28.738 -0.051 0.000 0.905 136 Q HN 0.572 nan 8.270 nan 0.000 0.420 137 G N -0.646 108.157 108.800 0.005 0.000 2.498 137 G HA2 -0.103 3.861 3.960 0.008 0.000 0.219 137 G HA3 -0.103 3.861 3.960 0.008 0.000 0.219 137 G C 1.090 176.012 174.900 0.037 0.000 1.119 137 G CA 0.715 45.824 45.100 0.016 0.000 0.766 137 G HN 0.469 nan 8.290 nan 0.000 0.552 138 A N -0.182 122.672 122.820 0.058 0.000 2.382 138 A HA 0.722 5.047 4.320 0.008 0.000 0.228 138 A C 2.373 180.007 177.584 0.083 0.000 1.217 138 A CA 1.154 53.236 52.037 0.074 0.000 0.923 138 A CB -0.010 19.050 19.000 0.100 0.000 0.979 138 A HN 0.451 nan 8.150 nan 0.000 0.515 139 A N 0.884 123.749 122.820 0.074 0.000 1.908 139 A HA -0.189 4.135 4.320 0.008 0.000 0.218 139 A C 1.675 179.296 177.584 0.062 0.000 1.181 139 A CA 2.044 54.130 52.037 0.082 0.000 0.627 139 A CB -0.502 18.536 19.000 0.064 0.000 0.818 139 A HN 0.391 nan 8.150 nan 0.000 0.445 140 D N -0.194 120.227 120.400 0.034 0.000 2.104 140 D HA -0.139 4.506 4.640 0.008 0.000 0.194 140 D C 1.962 178.282 176.300 0.033 0.000 0.994 140 D CA 1.656 55.666 54.000 0.017 0.000 0.830 140 D CB -0.425 40.376 40.800 0.002 0.000 0.959 140 D HN 0.680 nan 8.370 nan 0.000 0.452 141 E N 0.020 120.247 120.200 0.044 0.000 2.110 141 E HA -0.099 4.255 4.350 0.008 0.000 0.193 141 E C 2.298 178.943 176.600 0.075 0.000 0.988 141 E CA 0.418 56.849 56.400 0.052 0.000 0.804 141 E CB -0.040 29.692 29.700 0.053 0.000 0.745 141 E HN 0.315 nan 8.360 nan 0.000 0.458 142 I N 1.152 121.780 120.570 0.097 0.000 2.286 142 I HA -0.274 3.901 4.170 0.008 0.000 0.248 142 I C 2.494 178.697 176.117 0.143 0.000 1.115 142 I CA 0.929 62.306 61.300 0.129 0.000 1.392 142 I CB -0.247 37.853 38.000 0.166 0.000 1.065 142 I HN 0.105 nan 8.210 nan 0.000 0.418 143 A N 0.840 123.733 122.820 0.122 0.000 1.898 143 A HA -0.172 4.153 4.320 0.008 0.000 0.216 143 A C 2.396 180.036 177.584 0.094 0.000 1.181 143 A CA 1.275 53.383 52.037 0.119 0.000 0.620 143 A CB -0.478 18.524 19.000 0.004 0.000 0.819 143 A HN 0.303 nan 8.150 nan 0.000 0.442 144 R N -1.108 119.427 120.500 0.058 0.000 2.092 144 R HA -0.095 4.250 4.340 0.008 0.000 0.231 144 R C 2.319 178.663 176.300 0.073 0.000 1.119 144 R CA 1.467 57.596 56.100 0.047 0.000 0.970 144 R CB -0.519 29.799 30.300 0.031 0.000 0.864 144 R HN 0.699 nan 8.270 nan 0.000 0.440 145 M N 0.580 120.231 119.600 0.084 0.000 2.080 145 M HA -0.121 4.363 4.480 0.008 0.000 0.260 145 M C 2.098 178.459 176.300 0.103 0.000 1.068 145 M CA 2.195 57.544 55.300 0.081 0.000 1.109 145 M CB -0.477 32.171 32.600 0.080 0.000 1.342 145 M HN 0.225 nan 8.290 nan 0.000 0.405 146 G N -0.123 108.773 108.800 0.160 0.000 2.476 146 G HA2 -0.213 3.752 3.960 0.008 0.000 0.218 146 G HA3 -0.213 3.752 3.960 0.008 0.000 0.218 146 G C 1.329 176.356 174.900 0.213 0.000 1.164 146 G CA 1.249 46.472 45.100 0.205 0.000 0.768 146 G HN 0.421 nan 8.290 nan 0.000 0.560 147 V N 1.464 121.510 119.914 0.219 0.000 2.332 147 V HA -0.170 3.954 4.120 0.008 0.000 0.248 147 V C 2.528 178.677 176.094 0.092 0.000 1.055 147 V CA 2.184 64.575 62.300 0.153 0.000 1.038 147 V CB -0.437 31.431 31.823 0.075 0.000 0.651 147 V HN 0.296 nan 8.190 nan 0.000 0.450 148 D N -0.002 120.442 120.400 0.073 0.000 2.218 148 D HA -0.088 4.557 4.640 0.008 0.000 0.204 148 D C 1.910 178.237 176.300 0.044 0.000 0.976 148 D CA 1.093 55.123 54.000 0.050 0.000 0.853 148 D CB -0.078 40.748 40.800 0.043 0.000 0.939 148 D HN 0.374 nan 8.370 nan 0.000 0.481 149 L N -0.709 120.544 121.223 0.050 0.000 2.558 149 L HA 0.165 4.510 4.340 0.008 0.000 0.225 149 L C 1.408 178.293 176.870 0.025 0.000 1.128 149 L CA 0.383 55.243 54.840 0.032 0.000 0.868 149 L CB 0.063 42.138 42.059 0.027 0.000 1.006 149 L HN 0.098 nan 8.230 nan 0.000 0.454 150 G N 0.182 109.006 108.800 0.040 0.000 2.132 150 G HA2 -0.235 3.730 3.960 0.008 0.000 0.234 150 G HA3 -0.235 3.730 3.960 0.008 0.000 0.234 150 G C 0.208 175.116 174.900 0.013 0.000 0.989 150 G CA -0.038 45.081 45.100 0.030 0.000 0.676 150 G HN 0.073 nan 8.290 nan 0.000 0.522 151 V N 0.668 120.587 119.914 0.009 0.000 2.655 151 V HA 0.322 4.447 4.120 0.008 0.000 0.300 151 V C 1.252 177.318 176.094 -0.047 0.000 1.044 151 V CA 0.567 62.798 62.300 -0.116 0.000 1.095 151 V CB 1.500 33.155 31.823 -0.280 0.000 0.952 151 V HN 0.242 nan 8.190 nan 0.000 0.485 152 K N 2.254 122.576 120.400 -0.129 0.000 2.402 152 K HA 0.293 4.617 4.320 0.008 0.000 0.203 152 K C -0.014 176.574 176.600 -0.020 0.000 1.077 152 K CA 0.087 56.385 56.287 0.018 0.000 1.051 152 K CB 0.354 32.842 32.500 -0.020 0.000 0.907 152 K HN 0.561 nan 8.250 nan 0.000 0.554 153 N N 0.573 119.044 118.700 -0.382 0.000 2.314 153 N HA 0.307 5.052 4.740 0.008 0.000 0.294 153 N C -1.130 174.041 175.510 -0.565 0.000 1.029 153 N CA -0.348 52.410 53.050 -0.487 0.000 0.845 153 N CB 1.532 39.264 38.487 -1.258 0.000 1.321 153 N HN -0.141 nan 8.380 nan 0.000 0.481 154 Y N -0.481 119.812 120.300 -0.013 0.000 2.609 154 Y HA 0.556 5.111 4.550 0.008 0.000 0.342 154 Y C -0.175 175.821 175.900 0.161 0.000 1.058 154 Y CA -0.901 57.250 58.100 0.085 0.000 1.055 154 Y CB 1.763 40.245 38.460 0.037 0.000 1.292 154 Y HN 0.076 nan 8.280 nan 0.000 0.476 155 V N 1.205 121.292 119.914 0.287 0.000 2.531 155 V HA 0.921 5.045 4.120 0.008 0.000 0.301 155 V C -0.158 176.018 176.094 0.138 0.000 1.034 155 V CA -0.624 61.780 62.300 0.174 0.000 0.865 155 V CB 1.501 33.393 31.823 0.114 0.000 0.995 155 V HN 0.936 nan 8.190 nan 0.000 0.424 156 G N 3.840 112.695 108.800 0.092 0.000 2.660 156 G HA2 0.763 4.728 3.960 0.008 0.000 0.294 156 G HA3 0.763 4.728 3.960 0.008 0.000 0.294 156 G C -3.261 171.668 174.900 0.049 0.000 1.369 156 G CA -1.603 43.537 45.100 0.068 0.000 0.912 156 G HN 0.484 nan 8.290 nan 0.000 0.479 157 P HA 0.121 nan 4.420 nan 0.000 0.276 157 P C 0.807 178.125 177.300 0.030 0.000 1.264 157 P CA 0.093 63.214 63.100 0.035 0.000 0.769 157 P CB 1.847 33.562 31.700 0.026 0.000 0.840 158 S N 3.345 119.066 115.700 0.035 0.000 2.423 158 S HA -0.117 4.358 4.470 0.008 0.000 0.231 158 S C 1.687 176.306 174.600 0.032 0.000 1.014 158 S CA 1.995 60.218 58.200 0.039 0.000 0.965 158 S CB -1.057 62.161 63.200 0.029 0.000 0.785 158 S HN 0.599 nan 8.310 nan 0.000 0.495 159 T N -0.412 114.155 114.554 0.023 0.000 3.007 159 T HA 0.077 4.432 4.350 0.008 0.000 0.270 159 T C 0.826 175.528 174.700 0.003 0.000 1.107 159 T CA 0.446 62.554 62.100 0.013 0.000 1.118 159 T CB -0.319 68.555 68.868 0.010 0.000 0.889 159 T HN 0.393 nan 8.240 nan 0.000 0.506 160 R N 1.039 121.538 120.500 -0.002 0.000 2.639 160 R HA 0.275 4.620 4.340 0.008 0.000 0.273 160 R C -2.601 173.680 176.300 -0.031 0.000 1.732 160 R CA -1.716 54.372 56.100 -0.020 0.000 1.586 160 R CB 1.410 31.688 30.300 -0.037 0.000 1.263 160 R HN 0.158 nan 8.270 nan 0.000 0.615 161 P HA -0.242 nan 4.420 nan 0.000 0.219 161 P C 1.302 178.480 177.300 -0.203 0.000 1.146 161 P CA 1.078 64.181 63.100 0.005 0.000 0.808 161 P CB 0.335 32.133 31.700 0.163 0.000 0.779 162 E N 0.041 120.155 120.200 -0.143 0.000 2.150 162 E HA -0.179 4.176 4.350 0.008 0.000 0.193 162 E C 1.688 178.153 176.600 -0.225 0.000 0.985 162 E CA 1.173 57.455 56.400 -0.196 0.000 0.814 162 E CB -0.619 29.020 29.700 -0.102 0.000 0.752 162 E HN 0.164 nan 8.360 nan 0.000 0.466 163 R N 0.269 120.672 120.500 -0.161 0.000 2.093 163 R HA 0.056 4.400 4.340 0.008 0.000 0.224 163 R C 2.474 178.670 176.300 -0.172 0.000 1.101 163 R CA 0.518 56.537 56.100 -0.134 0.000 0.979 163 R CB -0.955 29.299 30.300 -0.078 0.000 0.877 163 R HN 0.227 nan 8.270 nan 0.000 0.441 164 L N 0.997 122.100 121.223 -0.199 0.000 2.083 164 L HA -0.097 4.248 4.340 0.008 0.000 0.209 164 L C 2.428 179.072 176.870 -0.377 0.000 1.083 164 L CA 1.658 56.385 54.840 -0.188 0.000 0.752 164 L CB -0.694 41.322 42.059 -0.071 0.000 0.899 164 L HN 0.097 nan 8.230 nan 0.000 0.433 165 S N -0.860 114.370 115.700 -0.783 0.000 2.356 165 S HA -0.247 4.227 4.470 0.008 0.000 0.223 165 S C 2.285 176.660 174.600 -0.376 0.000 1.032 165 S CA 1.356 58.979 58.200 -0.962 0.000 1.005 165 S CB -0.305 62.205 63.200 -1.150 0.000 0.867 165 S HN 0.465 nan 8.310 nan 0.000 0.449 166 R N 1.002 121.334 120.500 -0.280 0.000 2.081 166 R HA 0.011 4.356 4.340 0.008 0.000 0.235 166 R C 2.187 178.407 176.300 -0.133 0.000 1.131 166 R CA 1.749 57.752 56.100 -0.162 0.000 0.960 166 R CB -1.246 28.978 30.300 -0.126 0.000 0.856 166 R HN 0.504 nan 8.270 nan 0.000 0.436 167 L N 0.483 121.624 121.223 -0.138 0.000 2.046 167 L HA -0.025 4.319 4.340 0.008 0.000 0.208 167 L C 2.276 179.058 176.870 -0.147 0.000 1.077 167 L CA 2.040 56.807 54.840 -0.123 0.000 0.747 167 L CB -0.704 41.302 42.059 -0.088 0.000 0.896 167 L HN 0.163 nan 8.230 nan 0.000 0.432 168 R N 0.409 120.840 120.500 -0.115 0.000 2.096 168 R HA -0.220 4.124 4.340 0.008 0.000 0.235 168 R C 2.265 178.524 176.300 -0.068 0.000 1.127 168 R CA 2.038 58.098 56.100 -0.067 0.000 0.968 168 R CB -0.736 29.586 30.300 0.037 0.000 0.861 168 R HN 0.694 nan 8.270 nan 0.000 0.440 169 E N -0.258 119.899 120.200 -0.072 0.000 2.110 169 E HA -0.170 4.184 4.350 0.008 0.000 0.193 169 E C 1.832 178.391 176.600 -0.067 0.000 0.988 169 E CA 1.630 57.998 56.400 -0.054 0.000 0.804 169 E CB -0.124 29.541 29.700 -0.058 0.000 0.745 169 E HN 0.501 nan 8.360 nan 0.000 0.458 170 I N 1.350 121.862 120.570 -0.096 0.000 2.286 170 I HA -0.190 3.984 4.170 0.008 0.000 0.245 170 I C 2.511 178.545 176.117 -0.138 0.000 1.104 170 I CA 0.862 62.102 61.300 -0.100 0.000 1.397 170 I CB -0.223 37.717 38.000 -0.102 0.000 1.072 170 I HN 0.295 nan 8.210 nan 0.000 0.417 171 I N -1.146 119.288 120.570 -0.228 0.000 3.251 171 I HA 0.342 4.517 4.170 0.008 0.000 0.277 171 I C 1.053 177.089 176.117 -0.135 0.000 1.268 171 I CA 0.330 61.452 61.300 -0.297 0.000 1.449 171 I CB -0.770 36.814 38.000 -0.693 0.000 1.083 171 I HN 0.223 nan 8.210 nan 0.000 0.464 172 G N 1.682 110.432 108.800 -0.083 0.000 2.781 172 G HA2 -0.201 3.764 3.960 0.008 0.000 0.683 172 G HA3 -0.201 3.764 3.960 0.008 0.000 0.683 172 G C 0.039 174.937 174.900 -0.003 0.000 1.390 172 G CA -0.032 45.051 45.100 -0.028 0.000 0.850 172 G HN 0.280 nan 8.290 nan 0.000 0.557 173 Q N 0.204 120.016 119.800 0.019 0.000 2.311 173 Q HA -0.022 4.322 4.340 0.008 0.000 0.203 173 Q C 2.160 178.194 176.000 0.056 0.000 0.954 173 Q CA 1.836 57.662 55.803 0.038 0.000 0.885 173 Q CB -0.067 28.692 28.738 0.036 0.000 0.963 173 Q HN 0.886 nan 8.270 nan 0.000 0.471 174 D N -0.340 120.090 120.400 0.050 0.000 2.277 174 D HA -0.027 4.618 4.640 0.008 0.000 0.208 174 D C 0.271 176.628 176.300 0.096 0.000 0.962 174 D CA 0.129 54.166 54.000 0.062 0.000 0.865 174 D CB 0.095 40.922 40.800 0.045 0.000 0.939 174 D HN -0.171 nan 8.370 nan 0.000 0.510 175 S N -0.053 115.712 115.700 0.108 0.000 2.601 175 S HA 0.306 4.781 4.470 0.008 0.000 0.271 175 S C -0.514 174.233 174.600 0.246 0.000 1.305 175 S CA -0.678 57.632 58.200 0.183 0.000 1.022 175 S CB 0.781 64.086 63.200 0.175 0.000 0.940 175 S HN 0.209 nan 8.310 nan 0.000 0.525 176 F N 2.820 122.830 119.950 0.100 0.000 2.408 176 F HA 0.639 5.170 4.527 0.007 0.000 0.344 176 F C -0.757 175.149 175.800 0.176 0.000 1.112 176 F CA -1.236 56.822 58.000 0.098 0.000 1.096 176 F CB 0.754 39.777 39.000 0.038 0.000 1.129 176 F HN 0.329 nan 8.300 nan 0.000 0.486 177 L N 8.777 129.819 121.223 -0.302 0.000 2.381 177 L HA 0.625 4.970 4.340 0.008 0.000 0.274 177 L C -1.173 175.497 176.870 -0.333 0.000 0.988 177 L CA -0.703 54.044 54.840 -0.156 0.000 0.824 177 L CB 1.392 43.436 42.059 -0.024 0.000 1.263 177 L HN 0.589 nan 8.230 nan 0.000 0.410 178 I N 1.000 121.474 120.570 -0.161 0.000 2.693 178 I HA 0.853 5.028 4.170 0.008 0.000 0.303 178 I C -0.618 175.477 176.117 -0.037 0.000 1.025 178 I CA -0.563 60.648 61.300 -0.148 0.000 1.086 178 I CB 2.204 40.130 38.000 -0.123 0.000 1.268 178 I HN 0.625 nan 8.210 nan 0.000 0.440 179 S N 5.309 120.989 115.700 -0.032 0.000 2.736 179 S HA 0.643 5.118 4.470 0.008 0.000 0.285 179 S C -2.858 171.743 174.600 0.003 0.000 1.163 179 S CA -1.054 57.147 58.200 0.002 0.000 1.025 179 S CB 1.766 64.977 63.200 0.018 0.000 1.030 179 S HN 0.659 nan 8.310 nan 0.000 0.486 180 P HA 0.610 nan 4.420 nan 0.000 0.283 180 P C 0.467 177.782 177.300 0.024 0.000 1.278 180 P CA 0.020 63.127 63.100 0.012 0.000 0.834 180 P CB 1.271 32.979 31.700 0.013 0.000 1.150 181 G N -1.141 107.671 108.800 0.020 0.000 2.154 181 G HA2 -0.130 3.834 3.960 0.008 0.000 0.186 181 G HA3 -0.130 3.834 3.960 0.008 0.000 0.186 181 G C -0.347 174.558 174.900 0.009 0.000 1.000 181 G CA -0.294 44.819 45.100 0.023 0.000 0.664 181 G HN 0.476 nan 8.290 nan 0.000 0.513 182 V N 0.772 120.686 119.914 -0.000 0.000 2.498 182 V HA 0.687 4.812 4.120 0.008 0.000 0.279 182 V C 1.557 177.637 176.094 -0.024 0.000 1.048 182 V CA 1.274 63.568 62.300 -0.009 0.000 0.967 182 V CB 0.608 32.425 31.823 -0.010 0.000 0.988 182 V HN 1.954 nan 8.190 nan 0.000 0.473 183 G N 4.873 113.658 108.800 -0.026 0.000 3.226 183 G HA2 -0.211 3.754 3.960 0.008 0.000 0.270 183 G HA3 -0.211 3.754 3.960 0.008 0.000 0.270 183 G C 1.184 176.061 174.900 -0.038 0.000 1.592 183 G CA 0.379 45.456 45.100 -0.039 0.000 1.055 183 G HN 1.371 nan 8.290 nan 0.000 0.582 184 A N -0.150 122.638 122.820 -0.054 0.000 1.927 184 A HA -0.114 4.211 4.320 0.008 0.000 0.220 184 A C 2.241 179.813 177.584 -0.021 0.000 1.185 184 A CA 2.740 54.748 52.037 -0.047 0.000 0.639 184 A CB -0.639 18.319 19.000 -0.069 0.000 0.820 184 A HN 0.817 nan 8.150 nan 0.000 0.451 185 Q N -2.224 117.570 119.800 -0.010 0.000 2.451 185 Q HA 0.268 4.612 4.340 0.008 0.000 0.206 185 Q C 1.231 177.235 176.000 0.005 0.000 0.947 185 Q CA 0.465 56.273 55.803 0.008 0.000 0.937 185 Q CB 0.166 28.918 28.738 0.024 0.000 1.025 185 Q HN 0.940 nan 8.270 nan 0.000 0.511 186 G N -0.010 108.789 108.800 -0.003 0.000 2.201 186 G HA2 -0.195 3.769 3.960 0.008 0.000 0.212 186 G HA3 -0.195 3.769 3.960 0.008 0.000 0.212 186 G C 0.374 175.274 174.900 -0.000 0.000 0.994 186 G CA -0.487 44.611 45.100 -0.003 0.000 0.644 186 G HN 0.509 nan 8.290 nan 0.000 0.508 187 G N -0.091 108.710 108.800 0.003 0.000 2.569 187 G HA2 0.468 4.433 3.960 0.008 0.000 0.249 187 G HA3 0.468 4.433 3.960 0.008 0.000 0.249 187 G C -0.595 174.307 174.900 0.002 0.000 1.216 187 G CA 0.616 45.721 45.100 0.008 0.000 0.845 187 G HN 0.411 nan 8.290 nan 0.000 0.568 188 D N 0.959 121.364 120.400 0.008 0.000 2.217 188 D HA 0.434 5.079 4.640 0.008 0.000 0.243 188 D C -1.448 174.851 176.300 -0.001 0.000 1.054 188 D CA -1.834 52.166 54.000 0.000 0.000 0.838 188 D CB 2.357 43.159 40.800 0.002 0.000 1.162 188 D HN 0.011 nan 8.370 nan 0.000 0.472 189 P HA -0.063 nan 4.420 nan 0.000 0.213 189 P C 1.339 178.628 177.300 -0.018 0.000 1.170 189 P CA 1.411 64.502 63.100 -0.014 0.000 0.902 189 P CB 0.078 31.766 31.700 -0.021 0.000 0.789 190 G N -0.040 108.745 108.800 -0.024 0.000 2.446 190 G HA2 -0.255 3.710 3.960 0.008 0.000 0.217 190 G HA3 -0.255 3.710 3.960 0.008 0.000 0.217 190 G C 1.536 176.404 174.900 -0.052 0.000 1.168 190 G CA 0.735 45.812 45.100 -0.038 0.000 0.771 190 G HN 0.207 nan 8.290 nan 0.000 0.551 191 E N 0.354 120.537 120.200 -0.030 0.000 2.072 191 E HA -0.083 4.272 4.350 0.008 0.000 0.191 191 E C 2.806 179.403 176.600 -0.005 0.000 0.985 191 E CA 1.337 57.723 56.400 -0.023 0.000 0.801 191 E CB -0.727 28.992 29.700 0.031 0.000 0.750 191 E HN 0.346 nan 8.360 nan 0.000 0.452 192 T N 1.835 116.405 114.554 0.028 0.000 2.788 192 T HA -0.073 4.281 4.350 0.008 0.000 0.268 192 T C 1.946 176.660 174.700 0.022 0.000 1.044 192 T CA 0.677 62.820 62.100 0.072 0.000 1.139 192 T CB -0.150 68.746 68.868 0.047 0.000 0.867 192 T HN 0.106 nan 8.240 nan 0.000 0.454 193 L N 0.547 121.746 121.223 -0.040 0.000 2.622 193 L HA 0.079 4.424 4.340 0.008 0.000 0.233 193 L C 2.511 179.283 176.870 -0.164 0.000 1.156 193 L CA 0.532 55.333 54.840 -0.067 0.000 0.866 193 L CB -0.358 41.672 42.059 -0.047 0.000 0.980 193 L HN 0.167 nan 8.230 nan 0.000 0.448 194 R N -0.748 119.554 120.500 -0.331 0.000 2.189 194 R HA -0.050 4.295 4.340 0.008 0.000 0.218 194 R C 1.395 177.225 176.300 -0.784 0.000 1.074 194 R CA 1.283 57.001 56.100 -0.637 0.000 0.991 194 R CB 0.046 29.736 30.300 -1.016 0.000 0.883 194 R HN 0.322 nan 8.270 nan 0.000 0.457 195 F N -0.982 118.960 119.950 -0.014 0.000 2.699 195 F HA 0.367 4.898 4.527 0.007 0.000 0.295 195 F C 0.944 176.726 175.800 -0.029 0.000 1.052 195 F CA -0.623 57.365 58.000 -0.020 0.000 1.239 195 F CB 0.177 39.164 39.000 -0.022 0.000 1.018 195 F HN -0.147 nan 8.300 nan 0.000 0.627 196 A N 0.522 123.411 122.820 0.115 0.000 2.293 196 A HA 0.280 4.604 4.320 0.008 0.000 0.302 196 A C 0.603 178.171 177.584 -0.027 0.000 1.119 196 A CA -0.367 51.684 52.037 0.023 0.000 0.823 196 A CB 0.274 19.279 19.000 0.007 0.000 1.097 196 A HN 0.217 nan 8.150 nan 0.000 0.491 197 D N 0.164 120.502 120.400 -0.103 0.000 2.249 197 D HA 0.247 4.892 4.640 0.008 0.000 0.205 197 D C 0.630 176.916 176.300 -0.022 0.000 0.962 197 D CA 1.718 55.691 54.000 -0.044 0.000 0.860 197 D CB 0.307 41.093 40.800 -0.023 0.000 0.955 197 D HN 0.671 nan 8.370 nan 0.000 0.505 198 A N 0.520 123.272 122.820 -0.113 0.000 2.594 198 A HA 0.602 4.927 4.320 0.008 0.000 0.295 198 A C -0.927 176.633 177.584 -0.040 0.000 1.071 198 A CA -0.812 51.209 52.037 -0.025 0.000 0.685 198 A CB 1.251 20.285 19.000 0.056 0.000 1.285 198 A HN 0.099 nan 8.150 nan 0.000 0.405 199 I N -0.900 119.666 120.570 -0.007 0.000 2.562 199 I HA 0.745 4.920 4.170 0.008 0.000 0.301 199 I C -0.838 175.276 176.117 -0.006 0.000 1.003 199 I CA -0.857 60.438 61.300 -0.009 0.000 1.127 199 I CB 1.588 39.586 38.000 -0.004 0.000 1.304 199 I HN 0.468 nan 8.210 nan 0.000 0.446 200 I N 5.340 125.903 120.570 -0.011 0.000 2.336 200 I HA 0.457 4.632 4.170 0.008 0.000 0.292 200 I C -0.660 175.455 176.117 -0.003 0.000 0.991 200 I CA -0.795 60.499 61.300 -0.010 0.000 1.227 200 I CB 1.852 39.839 38.000 -0.022 0.000 1.366 200 I HN 0.350 nan 8.210 nan 0.000 0.466 201 V N 5.566 125.482 119.914 0.003 0.000 2.577 201 V HA 0.565 4.690 4.120 0.008 0.000 0.303 201 V C 0.456 176.555 176.094 0.007 0.000 1.042 201 V CA -0.310 61.984 62.300 -0.010 0.000 0.872 201 V CB 1.378 33.188 31.823 -0.022 0.000 0.998 201 V HN 0.963 nan 8.190 nan 0.000 0.423 202 G N 3.112 111.897 108.800 -0.026 0.000 2.508 202 G HA2 0.122 4.087 3.960 0.008 0.000 0.217 202 G HA3 0.122 4.087 3.960 0.008 0.000 0.217 202 G C 1.084 175.676 174.900 -0.513 0.000 2.004 202 G CA -0.129 44.968 45.100 -0.005 0.000 0.750 202 G HN 0.539 nan 8.290 nan 0.000 0.730 203 R N 0.683 120.730 120.500 -0.755 0.000 2.103 203 R HA -0.073 4.271 4.340 0.008 0.000 0.242 203 R C 2.844 178.840 176.300 -0.507 0.000 1.142 203 R CA 1.664 57.184 56.100 -0.967 0.000 0.960 203 R CB -0.452 29.552 30.300 -0.494 0.000 0.858 203 R HN 0.299 nan 8.270 nan 0.000 0.439 204 S N 0.374 115.905 115.700 -0.282 0.000 2.420 204 S HA -0.128 4.347 4.470 0.008 0.000 0.237 204 S C 1.803 176.317 174.600 -0.144 0.000 1.023 204 S CA 1.140 59.240 58.200 -0.167 0.000 0.991 204 S CB -0.103 63.030 63.200 -0.110 0.000 0.792 204 S HN 0.257 nan 8.310 nan 0.000 0.488 205 I N -0.301 120.175 120.570 -0.156 0.000 2.685 205 I HA -0.018 4.157 4.170 0.008 0.000 0.251 205 I C 2.068 178.174 176.117 -0.018 0.000 1.102 205 I CA 0.539 61.798 61.300 -0.068 0.000 1.442 205 I CB -0.264 37.729 38.000 -0.013 0.000 1.194 205 I HN 0.373 nan 8.210 nan 0.000 0.448 206 Y N 0.632 120.933 120.300 0.002 0.000 2.561 206 Y HA 0.175 4.729 4.550 0.006 0.000 0.291 206 Y C 1.603 177.510 175.900 0.011 0.000 1.141 206 Y CA 0.651 58.757 58.100 0.009 0.000 1.303 206 Y CB -0.834 37.636 38.460 0.017 0.000 1.015 206 Y HN 0.044 nan 8.280 nan 0.000 0.547 207 L N 0.576 121.764 121.223 -0.058 0.000 2.640 207 L HA 0.470 4.815 4.340 0.008 0.000 0.230 207 L C 1.238 178.106 176.870 -0.003 0.000 1.123 207 L CA -0.186 54.663 54.840 0.015 0.000 0.900 207 L CB -0.264 41.753 42.059 -0.071 0.000 1.146 207 L HN 0.273 nan 8.230 nan 0.000 0.484 208 A N -0.069 122.741 122.820 -0.017 0.000 2.366 208 A HA 0.061 4.385 4.320 0.008 0.000 0.249 208 A C 0.758 178.348 177.584 0.010 0.000 1.084 208 A CA -0.270 51.758 52.037 -0.014 0.000 0.794 208 A CB 0.315 19.299 19.000 -0.026 0.000 1.034 208 A HN 0.134 nan 8.150 nan 0.000 0.491 209 D N 0.036 120.439 120.400 0.005 0.000 2.178 209 D HA -0.076 4.568 4.640 0.008 0.000 0.201 209 D C 0.141 176.451 176.300 0.017 0.000 0.980 209 D CA 1.481 55.489 54.000 0.013 0.000 0.842 209 D CB 0.119 40.923 40.800 0.008 0.000 0.948 209 D HN 0.497 nan 8.370 nan 0.000 0.472 210 N N -0.430 118.276 118.700 0.010 0.000 2.716 210 N HA 0.146 4.891 4.740 0.008 0.000 0.253 210 N C -2.258 173.259 175.510 0.010 0.000 1.170 210 N CA -1.752 51.307 53.050 0.015 0.000 0.807 210 N CB 1.852 40.345 38.487 0.010 0.000 1.183 210 N HN -0.275 nan 8.380 nan 0.000 0.524 211 P HA -0.099 nan 4.420 nan 0.000 0.216 211 P C 1.043 178.353 177.300 0.017 0.000 1.153 211 P CA 1.407 64.522 63.100 0.025 0.000 0.858 211 P CB 0.361 32.093 31.700 0.053 0.000 0.789 212 A N -0.121 122.731 122.820 0.054 0.000 1.908 212 A HA -0.153 4.172 4.320 0.008 0.000 0.218 212 A C 2.315 179.872 177.584 -0.046 0.000 1.181 212 A CA 2.208 54.310 52.037 0.108 0.000 0.627 212 A CB -1.594 17.526 19.000 0.199 0.000 0.818 212 A HN 0.206 nan 8.150 nan 0.000 0.445 213 A N -0.339 122.461 122.820 -0.033 0.000 1.930 213 A HA 0.224 4.548 4.320 0.008 0.000 0.217 213 A C 2.477 179.990 177.584 -0.119 0.000 1.175 213 A CA 1.898 53.891 52.037 -0.073 0.000 0.627 213 A CB -0.906 18.075 19.000 -0.031 0.000 0.815 213 A HN 1.003 nan 8.150 nan 0.000 0.443 214 A N -0.004 122.760 122.820 -0.093 0.000 1.877 214 A HA 0.174 4.499 4.320 0.008 0.000 0.216 214 A C 2.515 180.011 177.584 -0.146 0.000 1.186 214 A CA 2.055 54.034 52.037 -0.097 0.000 0.620 214 A CB -1.046 17.913 19.000 -0.068 0.000 0.822 214 A HN 1.020 nan 8.150 nan 0.000 0.443 215 A N -0.161 122.549 122.820 -0.184 0.000 1.902 215 A HA 0.165 4.489 4.320 0.008 0.000 0.217 215 A C 2.504 179.818 177.584 -0.451 0.000 1.181 215 A CA 2.110 53.995 52.037 -0.253 0.000 0.623 215 A CB -1.018 17.862 19.000 -0.200 0.000 0.818 215 A HN 1.060 nan 8.150 nan 0.000 0.443 216 A N -0.478 121.941 122.820 -0.667 0.000 1.902 216 A HA 0.120 4.444 4.320 0.008 0.000 0.217 216 A C 2.405 179.818 177.584 -0.284 0.000 1.181 216 A CA 1.925 53.570 52.037 -0.654 0.000 0.623 216 A CB -1.364 17.321 19.000 -0.526 0.000 0.818 216 A HN 0.726 nan 8.150 nan 0.000 0.443 217 G N -0.045 108.635 108.800 -0.199 0.000 2.418 217 G HA2 -0.178 3.787 3.960 0.008 0.000 0.217 217 G HA3 -0.178 3.787 3.960 0.008 0.000 0.217 217 G C 1.529 176.368 174.900 -0.101 0.000 1.158 217 G CA 1.084 46.114 45.100 -0.118 0.000 0.771 217 G HN 0.474 nan 8.290 nan 0.000 0.545 218 I N 0.571 121.073 120.570 -0.114 0.000 2.179 218 I HA -0.156 4.019 4.170 0.008 0.000 0.242 218 I C 2.649 178.724 176.117 -0.070 0.000 1.088 218 I CA 0.938 62.189 61.300 -0.081 0.000 1.357 218 I CB -0.180 37.773 38.000 -0.077 0.000 1.051 218 I HN 0.139 nan 8.210 nan 0.000 0.409 219 I N 0.278 120.793 120.570 -0.092 0.000 2.361 219 I HA -0.246 3.929 4.170 0.008 0.000 0.251 219 I C 2.443 178.539 176.117 -0.036 0.000 1.133 219 I CA 1.058 62.326 61.300 -0.052 0.000 1.413 219 I CB -0.385 37.586 38.000 -0.048 0.000 1.073 219 I HN 0.252 nan 8.210 nan 0.000 0.424 220 E N 0.632 120.801 120.200 -0.052 0.000 2.106 220 E HA -0.154 4.201 4.350 0.008 0.000 0.192 220 E C 2.366 178.950 176.600 -0.026 0.000 0.984 220 E CA 1.624 58.006 56.400 -0.031 0.000 0.806 220 E CB -0.253 29.425 29.700 -0.037 0.000 0.750 220 E HN 0.521 nan 8.360 nan 0.000 0.458 221 S N -0.129 115.551 115.700 -0.033 0.000 2.481 221 S HA 0.017 4.492 4.470 0.008 0.000 0.231 221 S C 2.080 176.666 174.600 -0.023 0.000 0.996 221 S CA 0.317 58.501 58.200 -0.027 0.000 0.942 221 S CB -0.215 62.967 63.200 -0.031 0.000 0.768 221 S HN 0.134 nan 8.310 nan 0.000 0.520 222 I N 1.393 121.951 120.570 -0.021 0.000 2.296 222 I HA -0.046 4.128 4.170 0.008 0.000 0.242 222 I C 2.492 178.604 176.117 -0.009 0.000 1.087 222 I CA 0.865 62.156 61.300 -0.015 0.000 1.393 222 I CB -0.222 37.773 38.000 -0.008 0.000 1.093 222 I HN 0.222 nan 8.210 nan 0.000 0.421 223 K N 0.743 121.141 120.400 -0.003 0.000 2.228 223 K HA -0.222 4.103 4.320 0.008 0.000 0.205 223 K C 1.149 177.748 176.600 -0.003 0.000 1.045 223 K CA 1.425 57.714 56.287 0.003 0.000 0.931 223 K CB -0.247 32.258 32.500 0.009 0.000 0.727 223 K HN 0.331 nan 8.250 nan 0.000 0.458 224 D N 0.395 120.790 120.400 -0.008 0.000 2.378 224 D HA -0.024 4.620 4.640 0.008 0.000 0.227 224 D C 0.396 176.687 176.300 -0.015 0.000 1.012 224 D CA 0.543 54.536 54.000 -0.011 0.000 0.905 224 D CB 0.073 40.865 40.800 -0.013 0.000 0.895 224 D HN -0.018 nan 8.370 nan 0.000 0.532 225 L N 0.000 121.213 121.223 -0.017 0.000 2.949 225 L HA 0.000 4.345 4.340 0.008 0.000 0.249 225 L CA 0.000 54.825 54.840 -0.025 0.000 0.813 225 L CB 0.000 42.040 42.059 -0.032 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502