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 1jg2_1_A DATA FIRST_RESID 14 DATA SEQUENCE EKELYEKWMR TVEMLKAEGI IRSKEVERAF LKYPRYLSVE DKYKKYAHID DATA SEQUENCE EPLPIPAGQT VSAPHMVAIM LEIANLKPGM NILEVGTGSG WNAALISEIV DATA SEQUENCE KTDVYTIERI PELVEFAKRN LERAGVKNVH VILGDGSKGF PPKAPYDVII DATA SEQUENCE VTAGAPKIPE PLIEQLKIGG KLIIPVGSYH LWQELLEVRK TKDGIKIKNH DATA SEQUENCE GGVAFVPLIG EYGWK 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 14 E HA 0.000 nan 4.350 nan 0.000 0.291 14 E C 0.000 176.556 176.600 -0.073 0.000 1.382 14 E CA 0.000 56.306 56.400 -0.157 0.000 0.976 14 E CB 0.000 29.651 29.700 -0.082 0.000 0.812 15 K N 1.588 121.983 120.400 -0.008 0.000 2.209 15 K HA -0.046 4.274 4.320 -0.000 0.000 0.204 15 K C 2.026 178.679 176.600 0.088 0.000 1.048 15 K CA 1.851 58.180 56.287 0.071 0.000 0.940 15 K CB 0.133 32.658 32.500 0.042 0.000 0.729 15 K HN 0.281 nan 8.250 nan 0.000 0.451 16 E N 1.498 121.702 120.200 0.007 0.000 2.046 16 E HA -0.115 4.235 4.350 -0.000 0.000 0.190 16 E C 2.086 178.668 176.600 -0.029 0.000 0.982 16 E CA 0.697 57.088 56.400 -0.015 0.000 0.800 16 E CB -0.016 29.652 29.700 -0.053 0.000 0.756 16 E HN 0.358 nan 8.360 nan 0.000 0.449 17 L N 0.049 121.212 121.223 -0.100 0.000 2.083 17 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 17 L C 2.506 179.451 176.870 0.126 0.000 1.083 17 L CA 1.180 55.929 54.840 -0.150 0.000 0.752 17 L CB -0.461 41.242 42.059 -0.592 0.000 0.899 17 L HN 0.281 nan 8.230 nan 0.000 0.433 18 Y N 0.921 121.286 120.300 0.109 0.000 2.242 18 Y HA -0.214 4.336 4.550 -0.000 0.000 0.291 18 Y C 2.482 178.546 175.900 0.274 0.000 1.137 18 Y CA 1.449 59.755 58.100 0.343 0.000 1.181 18 Y CB -0.029 38.592 38.460 0.269 0.000 0.989 18 Y HN 0.193 nan 8.280 nan 0.000 0.527 19 E N -0.153 120.155 120.200 0.180 0.000 2.110 19 E HA -0.210 4.139 4.350 -0.000 0.000 0.193 19 E C 2.051 178.661 176.600 0.016 0.000 0.988 19 E CA 1.303 57.747 56.400 0.073 0.000 0.804 19 E CB -0.079 29.661 29.700 0.067 0.000 0.745 19 E HN 0.478 nan 8.360 nan 0.000 0.458 20 K N 0.285 120.693 120.400 0.015 0.000 2.097 20 K HA -0.137 4.183 4.320 -0.000 0.000 0.205 20 K C 1.936 178.609 176.600 0.123 0.000 1.050 20 K CA 0.936 57.204 56.287 -0.031 0.000 0.938 20 K CB -0.200 32.115 32.500 -0.309 0.000 0.718 20 K HN 0.344 nan 8.250 nan 0.000 0.442 21 W N 1.642 122.930 121.300 -0.020 0.000 2.358 21 W HA -0.188 4.472 4.660 -0.000 0.000 0.303 21 W C 1.711 178.179 176.519 -0.085 0.000 1.208 21 W CA 1.125 58.473 57.345 0.004 0.000 1.274 21 W CB -0.055 29.397 29.460 -0.013 0.000 1.138 21 W HN 0.041 nan 8.180 nan 0.000 0.515 22 M N 0.150 119.607 119.600 -0.239 0.000 2.149 22 M HA -0.253 4.227 4.480 -0.000 0.000 0.261 22 M C 2.309 178.481 176.300 -0.214 0.000 1.064 22 M CA 1.562 56.684 55.300 -0.297 0.000 1.102 22 M CB -0.811 31.670 32.600 -0.198 0.000 1.369 22 M HN -0.158 nan 8.290 nan 0.000 0.408 23 R N 0.212 120.637 120.500 -0.124 0.000 2.096 23 R HA -0.094 4.245 4.340 -0.000 0.000 0.235 23 R C 1.819 178.051 176.300 -0.112 0.000 1.127 23 R CA 1.800 57.853 56.100 -0.080 0.000 0.968 23 R CB -0.817 29.473 30.300 -0.018 0.000 0.861 23 R HN 0.309 nan 8.270 nan 0.000 0.440 24 T N 0.639 115.101 114.554 -0.154 0.000 2.746 24 T HA -0.071 4.279 4.350 -0.000 0.000 0.267 24 T C 1.886 176.397 174.700 -0.315 0.000 1.039 24 T CA 1.405 63.388 62.100 -0.196 0.000 1.142 24 T CB -0.099 68.644 68.868 -0.207 0.000 0.866 24 T HN 0.022 nan 8.240 nan 0.000 0.444 25 V N 1.521 121.147 119.914 -0.479 0.000 2.358 25 V HA -0.136 3.983 4.120 -0.000 0.000 0.246 25 V C 2.458 178.411 176.094 -0.235 0.000 1.047 25 V CA 1.537 63.602 62.300 -0.392 0.000 1.035 25 V CB -0.560 31.029 31.823 -0.391 0.000 0.658 25 V HN 0.545 nan 8.190 nan 0.000 0.452 26 E N -0.304 119.786 120.200 -0.184 0.000 2.077 26 E HA -0.249 4.101 4.350 -0.000 0.000 0.193 26 E C 2.215 178.753 176.600 -0.103 0.000 0.989 26 E CA 1.490 57.819 56.400 -0.118 0.000 0.800 26 E CB -0.255 29.393 29.700 -0.086 0.000 0.746 26 E HN 0.450 nan 8.360 nan 0.000 0.452 27 M N 1.075 120.613 119.600 -0.102 0.000 2.086 27 M HA -0.160 4.320 4.480 -0.000 0.000 0.261 27 M C 2.085 178.334 176.300 -0.085 0.000 1.067 27 M CA 1.545 56.799 55.300 -0.076 0.000 1.116 27 M CB -0.402 32.163 32.600 -0.059 0.000 1.348 27 M HN 0.134 nan 8.290 nan 0.000 0.407 28 L N 0.059 121.212 121.223 -0.116 0.000 2.083 28 L HA -0.232 4.108 4.340 -0.000 0.000 0.209 28 L C 2.678 179.473 176.870 -0.126 0.000 1.083 28 L CA 1.377 56.144 54.840 -0.121 0.000 0.752 28 L CB -0.723 41.225 42.059 -0.185 0.000 0.899 28 L HN 0.387 nan 8.230 nan 0.000 0.433 29 K N 0.436 120.755 120.400 -0.134 0.000 2.007 29 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 29 K C 2.186 178.742 176.600 -0.074 0.000 1.047 29 K CA 1.228 57.450 56.287 -0.109 0.000 0.937 29 K CB -0.089 32.349 32.500 -0.103 0.000 0.718 29 K HN 0.221 nan 8.250 nan 0.000 0.438 30 A N 1.525 124.305 122.820 -0.066 0.000 1.940 30 A HA -0.142 4.177 4.320 -0.000 0.000 0.219 30 A C 1.568 179.127 177.584 -0.042 0.000 1.176 30 A CA 1.559 53.568 52.037 -0.048 0.000 0.631 30 A CB -0.298 18.677 19.000 -0.043 0.000 0.814 30 A HN 0.367 nan 8.150 nan 0.000 0.446 31 E N -1.125 119.047 120.200 -0.047 0.000 2.476 31 E HA 0.204 4.553 4.350 -0.000 0.000 0.191 31 E C 1.186 177.766 176.600 -0.033 0.000 1.064 31 E CA 0.595 56.972 56.400 -0.038 0.000 0.866 31 E CB -0.357 29.318 29.700 -0.041 0.000 0.952 31 E HN 0.788 nan 8.360 nan 0.000 0.492 32 G N 1.440 110.217 108.800 -0.039 0.000 2.148 32 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.254 32 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.254 32 G C 0.961 175.842 174.900 -0.032 0.000 0.981 32 G CA 0.447 45.527 45.100 -0.032 0.000 0.670 32 G HN 0.273 nan 8.290 nan 0.000 0.528 33 I N 0.144 120.688 120.570 -0.044 0.000 2.296 33 I HA 0.219 4.388 4.170 -0.000 0.000 0.242 33 I C 1.860 177.924 176.117 -0.087 0.000 1.087 33 I CA 0.561 61.840 61.300 -0.036 0.000 1.393 33 I CB -0.680 37.310 38.000 -0.016 0.000 1.093 33 I HN 0.213 nan 8.210 nan 0.000 0.421 34 I N 1.993 122.475 120.570 -0.146 0.000 2.312 34 I HA 0.117 4.287 4.170 -0.000 0.000 0.291 34 I C 1.010 177.055 176.117 -0.120 0.000 1.031 34 I CA 0.143 61.322 61.300 -0.201 0.000 1.293 34 I CB 0.779 38.593 38.000 -0.310 0.000 1.403 34 I HN 0.136 nan 8.210 nan 0.000 0.484 35 R N 3.278 123.725 120.500 -0.089 0.000 2.476 35 R HA 0.157 4.497 4.340 -0.000 0.000 0.276 35 R C 0.067 176.341 176.300 -0.044 0.000 0.941 35 R CA -0.051 56.016 56.100 -0.055 0.000 1.088 35 R CB 0.494 30.773 30.300 -0.035 0.000 1.216 35 R HN 0.662 nan 8.270 nan 0.000 0.533 36 S N 0.116 115.786 115.700 -0.051 0.000 2.599 36 S HA 0.249 4.718 4.470 -0.000 0.000 0.294 36 S C 0.614 175.196 174.600 -0.029 0.000 1.094 36 S CA -1.063 57.119 58.200 -0.031 0.000 0.931 36 S CB 2.450 65.638 63.200 -0.020 0.000 1.093 36 S HN 0.199 nan 8.310 nan 0.000 0.488 37 K N 0.580 120.972 120.400 -0.014 0.000 2.211 37 K HA -0.033 4.287 4.320 -0.000 0.000 0.203 37 K C 0.957 177.563 176.600 0.009 0.000 1.050 37 K CA 1.363 57.647 56.287 -0.004 0.000 0.945 37 K CB -0.299 32.202 32.500 0.002 0.000 0.732 37 K HN 0.531 nan 8.250 nan 0.000 0.451 38 E N 1.372 121.579 120.200 0.011 0.000 2.051 38 E HA -0.118 4.232 4.350 -0.000 0.000 0.192 38 E C 2.072 178.700 176.600 0.046 0.000 0.991 38 E CA 1.352 57.768 56.400 0.027 0.000 0.799 38 E CB -0.309 29.404 29.700 0.022 0.000 0.748 38 E HN 0.106 nan 8.360 nan 0.000 0.449 39 V N 0.936 120.865 119.914 0.026 0.000 2.453 39 V HA -0.210 3.909 4.120 -0.000 0.000 0.247 39 V C 2.310 178.437 176.094 0.055 0.000 1.048 39 V CA 1.794 64.121 62.300 0.046 0.000 1.049 39 V CB -0.384 31.412 31.823 -0.045 0.000 0.672 39 V HN 0.293 nan 8.190 nan 0.000 0.457 40 E N 0.401 120.593 120.200 -0.014 0.000 2.051 40 E HA -0.252 4.098 4.350 -0.000 0.000 0.192 40 E C 2.473 179.139 176.600 0.111 0.000 0.991 40 E CA 1.403 57.799 56.400 -0.007 0.000 0.799 40 E CB -0.033 29.649 29.700 -0.030 0.000 0.748 40 E HN 0.523 nan 8.360 nan 0.000 0.449 41 R N -0.033 120.524 120.500 0.094 0.000 2.096 41 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 41 R C 2.413 178.800 176.300 0.146 0.000 1.127 41 R CA 1.122 57.284 56.100 0.103 0.000 0.968 41 R CB -0.293 30.043 30.300 0.061 0.000 0.861 41 R HN 0.167 nan 8.270 nan 0.000 0.440 42 A N 0.671 123.603 122.820 0.187 0.000 1.877 42 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 42 A C 1.879 179.664 177.584 0.335 0.000 1.186 42 A CA 1.154 53.321 52.037 0.218 0.000 0.620 42 A CB -0.593 18.535 19.000 0.214 0.000 0.822 42 A HN 0.187 nan 8.150 nan 0.000 0.443 43 F N 0.113 120.188 119.950 0.208 0.000 2.134 43 F HA -0.111 4.415 4.527 -0.000 0.000 0.299 43 F C 2.094 178.235 175.800 0.567 0.000 1.097 43 F CA 1.330 59.587 58.000 0.428 0.000 1.264 43 F CB -0.432 38.754 39.000 0.309 0.000 1.001 43 F HN 0.090 nan 8.300 nan 0.000 0.479 44 L N -0.532 121.002 121.223 0.518 0.000 2.217 44 L HA -0.175 4.165 4.340 -0.000 0.000 0.211 44 L C 2.350 179.457 176.870 0.394 0.000 1.107 44 L CA 1.192 56.311 54.840 0.465 0.000 0.783 44 L CB -0.513 41.723 42.059 0.295 0.000 0.919 44 L HN 0.084 nan 8.230 nan 0.000 0.442 45 K N -0.253 120.238 120.400 0.152 0.000 2.137 45 K HA -0.088 4.232 4.320 -0.000 0.000 0.202 45 K C -0.270 176.137 176.600 -0.321 0.000 1.052 45 K CA 0.797 56.975 56.287 -0.181 0.000 0.961 45 K CB 0.290 32.516 32.500 -0.456 0.000 0.741 45 K HN 0.079 nan 8.250 nan 0.000 0.452 46 Y N 1.219 121.606 120.300 0.145 0.000 2.805 46 Y HA 0.380 4.930 4.550 -0.000 0.000 0.339 46 Y C -2.535 173.343 175.900 -0.037 0.000 1.012 46 Y CA -3.438 54.683 58.100 0.035 0.000 1.262 46 Y CB 1.028 39.516 38.460 0.047 0.000 1.100 46 Y HN 0.028 nan 8.280 nan 0.000 0.559 47 P HA 0.137 nan 4.420 nan 0.000 0.271 47 P C 0.970 177.409 177.300 -1.434 0.000 1.218 47 P CA -0.274 61.990 63.100 -1.394 0.000 0.780 47 P CB 0.996 31.761 31.700 -1.559 0.000 0.901 48 R N 2.539 121.833 120.500 -2.009 0.000 2.152 48 R HA -0.187 4.153 4.340 -0.000 0.000 0.232 48 R C 1.745 177.441 176.300 -1.006 0.000 1.117 48 R CA 1.491 56.480 56.100 -1.852 0.000 0.981 48 R CB -0.676 28.509 30.300 -1.857 0.000 0.870 48 R HN 0.585 nan 8.270 nan 0.000 0.451 49 Y N -0.924 118.985 120.300 -0.653 0.000 2.403 49 Y HA -0.069 4.481 4.550 -0.000 0.000 0.291 49 Y C 1.402 177.153 175.900 -0.249 0.000 1.143 49 Y CA 0.567 58.470 58.100 -0.328 0.000 1.257 49 Y CB -0.634 37.707 38.460 -0.198 0.000 0.984 49 Y HN -0.004 nan 8.280 nan 0.000 0.550 50 L N -0.312 120.661 121.223 -0.416 0.000 2.376 50 L HA -0.052 4.288 4.340 -0.000 0.000 0.219 50 L C 1.569 178.320 176.870 -0.197 0.000 1.133 50 L CA 1.125 55.845 54.840 -0.200 0.000 0.816 50 L CB -0.311 41.592 42.059 -0.261 0.000 0.933 50 L HN 0.199 nan 8.230 nan 0.000 0.449 51 S N -1.103 114.432 115.700 -0.275 0.000 2.539 51 S HA 0.151 4.621 4.470 -0.000 0.000 0.221 51 S C 0.295 174.862 174.600 -0.055 0.000 0.987 51 S CA -0.333 57.734 58.200 -0.220 0.000 0.929 51 S CB 0.491 63.570 63.200 -0.202 0.000 0.832 51 S HN 0.206 nan 8.310 nan 0.000 0.492 52 V N -0.626 119.300 119.914 0.020 0.000 3.019 52 V HA 0.592 4.712 4.120 -0.000 0.000 0.317 52 V C -0.427 175.839 176.094 0.286 0.000 1.094 52 V CA -1.358 61.072 62.300 0.216 0.000 1.000 52 V CB 1.243 33.151 31.823 0.142 0.000 1.060 52 V HN 0.112 nan 8.190 nan 0.000 0.443 53 E N 1.158 121.583 120.200 0.374 0.000 2.422 53 E HA 0.035 4.385 4.350 -0.000 0.000 0.260 53 E C 0.266 176.933 176.600 0.111 0.000 1.108 53 E CA 0.102 56.648 56.400 0.244 0.000 0.943 53 E CB 0.458 30.256 29.700 0.163 0.000 0.961 53 E HN 0.747 nan 8.360 nan 0.000 0.443 54 D N 2.087 122.509 120.400 0.036 0.000 2.149 54 D HA -0.236 4.404 4.640 -0.000 0.000 0.194 54 D C 1.672 177.915 176.300 -0.095 0.000 1.001 54 D CA 1.718 55.704 54.000 -0.024 0.000 0.849 54 D CB -0.112 40.666 40.800 -0.037 0.000 0.939 54 D HN 0.505 nan 8.370 nan 0.000 0.449 55 K N -0.288 119.991 120.400 -0.203 0.000 2.442 55 K HA -0.145 4.175 4.320 -0.000 0.000 0.198 55 K C 1.053 177.425 176.600 -0.380 0.000 1.044 55 K CA 1.051 57.131 56.287 -0.345 0.000 0.948 55 K CB -0.200 32.004 32.500 -0.494 0.000 0.762 55 K HN 0.221 nan 8.250 nan 0.000 0.472 56 Y N 1.080 121.385 120.300 0.008 0.000 2.481 56 Y HA 0.283 4.833 4.550 -0.000 0.000 0.247 56 Y C 1.349 177.256 175.900 0.012 0.000 1.151 56 Y CA -0.723 57.408 58.100 0.052 0.000 1.238 56 Y CB 0.527 39.043 38.460 0.093 0.000 1.179 56 Y HN -0.068 nan 8.280 nan 0.000 0.524 57 K N 1.132 121.585 120.400 0.088 0.000 2.152 57 K HA -0.220 4.100 4.320 -0.000 0.000 0.206 57 K C 1.894 178.510 176.600 0.026 0.000 1.048 57 K CA 1.807 58.129 56.287 0.059 0.000 0.933 57 K CB -0.129 32.370 32.500 -0.002 0.000 0.721 57 K HN 0.424 nan 8.250 nan 0.000 0.447 58 K N -0.229 120.103 120.400 -0.113 0.000 2.360 58 K HA -0.150 4.170 4.320 -0.000 0.000 0.201 58 K C 0.691 177.271 176.600 -0.033 0.000 1.046 58 K CA 1.365 57.542 56.287 -0.182 0.000 0.945 58 K CB -0.032 32.214 32.500 -0.423 0.000 0.750 58 K HN 0.153 nan 8.250 nan 0.000 0.464 59 Y N -0.146 120.271 120.300 0.195 0.000 2.481 59 Y HA 0.423 4.973 4.550 -0.000 0.000 0.247 59 Y C 2.149 178.072 175.900 0.038 0.000 1.151 59 Y CA -0.683 57.475 58.100 0.097 0.000 1.238 59 Y CB 0.246 38.747 38.460 0.070 0.000 1.179 59 Y HN 0.119 nan 8.280 nan 0.000 0.524 60 A N 0.601 123.579 122.820 0.263 0.000 2.032 60 A HA -0.239 4.080 4.320 -0.000 0.000 0.221 60 A C 1.977 179.706 177.584 0.241 0.000 1.165 60 A CA 2.233 54.355 52.037 0.142 0.000 0.645 60 A CB -0.912 18.126 19.000 0.063 0.000 0.807 60 A HN 0.655 nan 8.150 nan 0.000 0.453 61 H N -1.365 117.883 119.070 0.297 0.000 2.535 61 H HA 0.165 4.721 4.556 -0.000 0.000 0.273 61 H C 0.444 175.941 175.328 0.281 0.000 0.983 61 H CA 0.020 56.318 56.048 0.417 0.000 1.238 61 H CB -0.664 29.301 29.762 0.338 0.000 1.412 61 H HN 0.279 nan 8.280 nan 0.000 0.562 62 I N 3.055 123.382 120.570 -0.406 0.000 2.588 62 I HA -0.072 4.098 4.170 -0.000 0.000 0.283 62 I C 0.577 176.690 176.117 -0.006 0.000 1.119 62 I CA -0.229 60.929 61.300 -0.237 0.000 1.419 62 I CB 0.460 38.319 38.000 -0.234 0.000 1.394 62 I HN 0.105 nan 8.210 nan 0.000 0.562 63 D N 6.938 127.361 120.400 0.039 0.000 2.600 63 D HA 0.117 4.757 4.640 -0.000 0.000 0.226 63 D C 0.130 176.496 176.300 0.110 0.000 1.119 63 D CA 0.135 54.210 54.000 0.126 0.000 1.051 63 D CB 0.002 40.870 40.800 0.114 0.000 1.106 63 D HN 0.679 nan 8.370 nan 0.000 0.491 64 E N 0.763 121.010 120.200 0.079 0.000 2.412 64 E HA 0.549 4.899 4.350 -0.000 0.000 0.279 64 E C -3.068 173.537 176.600 0.010 0.000 0.984 64 E CA -1.912 54.508 56.400 0.034 0.000 0.788 64 E CB 2.168 31.848 29.700 -0.034 0.000 1.277 64 E HN -0.085 nan 8.360 nan 0.000 0.455 65 P HA 0.265 nan 4.420 nan 0.000 0.276 65 P C -0.668 176.568 177.300 -0.106 0.000 1.244 65 P CA -0.388 62.675 63.100 -0.063 0.000 0.801 65 P CB 1.079 32.723 31.700 -0.093 0.000 1.006 66 L N 1.914 123.053 121.223 -0.140 0.000 2.350 66 L HA 0.524 4.863 4.340 -0.000 0.000 0.260 66 L C -2.529 174.155 176.870 -0.311 0.000 1.015 66 L CA -2.707 51.980 54.840 -0.255 0.000 0.821 66 L CB 2.574 44.492 42.059 -0.236 0.000 1.370 66 L HN 0.149 nan 8.230 nan 0.000 0.416 67 P HA 0.397 nan 4.420 nan 0.000 0.277 67 P C -1.161 175.963 177.300 -0.294 0.000 1.240 67 P CA -0.255 62.616 63.100 -0.381 0.000 0.798 67 P CB 0.848 32.316 31.700 -0.386 0.000 0.979 68 I N -1.895 118.586 120.570 -0.149 0.000 3.239 68 I HA 0.722 4.892 4.170 -0.000 0.000 0.314 68 I C -2.823 173.177 176.117 -0.196 0.000 1.126 68 I CA -3.478 57.736 61.300 -0.143 0.000 0.973 68 I CB 1.609 39.577 38.000 -0.053 0.000 1.252 68 I HN 0.047 nan 8.210 nan 0.000 0.463 69 P HA 0.139 nan 4.420 nan 0.000 0.271 69 P C 0.028 177.236 177.300 -0.155 0.000 1.238 69 P CA 0.811 63.743 63.100 -0.280 0.000 0.794 69 P CB 0.429 31.864 31.700 -0.441 0.000 0.959 70 A N 0.838 123.596 122.820 -0.104 0.000 2.826 70 A HA -0.030 4.289 4.320 -0.000 0.000 0.274 70 A C 1.384 178.940 177.584 -0.048 0.000 1.443 70 A CA 1.407 53.408 52.037 -0.060 0.000 0.833 70 A CB -2.469 16.503 19.000 -0.046 0.000 1.023 70 A HN 1.135 nan 8.150 nan 0.000 0.600 71 G N -2.895 105.873 108.800 -0.053 0.000 2.153 71 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.252 71 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.252 71 G C 0.074 174.944 174.900 -0.050 0.000 0.994 71 G CA 1.249 46.321 45.100 -0.047 0.000 0.698 71 G HN 1.299 nan 8.290 nan 0.000 0.521 72 Q N -0.306 119.464 119.800 -0.052 0.000 2.364 72 Q HA 0.808 5.148 4.340 -0.000 0.000 0.204 72 Q C 0.637 176.604 176.000 -0.055 0.000 1.002 72 Q CA 0.325 56.105 55.803 -0.038 0.000 1.012 72 Q CB 1.137 29.869 28.738 -0.010 0.000 1.188 72 Q HN 0.857 nan 8.270 nan 0.000 0.522 73 T N -3.754 110.777 114.554 -0.037 0.000 2.843 73 T HA 0.573 4.923 4.350 -0.000 0.000 0.302 73 T C -1.108 173.586 174.700 -0.010 0.000 1.232 73 T CA -0.835 61.230 62.100 -0.059 0.000 1.009 73 T CB 1.344 70.157 68.868 -0.091 0.000 1.254 73 T HN 0.307 nan 8.240 nan 0.000 0.504 74 V N 1.999 121.903 119.914 -0.016 0.000 2.398 74 V HA 0.604 4.724 4.120 -0.000 0.000 0.286 74 V C 0.335 176.446 176.094 0.029 0.000 1.026 74 V CA -0.268 62.064 62.300 0.052 0.000 0.868 74 V CB 1.263 33.118 31.823 0.052 0.000 0.982 74 V HN 1.179 nan 8.190 nan 0.000 0.443 75 S N 4.939 120.679 115.700 0.067 0.000 2.580 75 S HA 0.480 4.950 4.470 -0.000 0.000 0.266 75 S C 0.478 175.127 174.600 0.081 0.000 1.354 75 S CA 0.114 58.309 58.200 -0.008 0.000 1.008 75 S CB 0.927 64.106 63.200 -0.035 0.000 0.898 75 S HN 1.372 nan 8.310 nan 0.000 0.555 76 A N 2.644 125.468 122.820 0.006 0.000 2.462 76 A HA 0.320 4.640 4.320 -0.000 0.000 0.243 76 A C -1.398 176.319 177.584 0.221 0.000 1.076 76 A CA -1.138 50.961 52.037 0.104 0.000 0.773 76 A CB -0.481 18.587 19.000 0.114 0.000 1.010 76 A HN 0.545 nan 8.150 nan 0.000 0.493 77 P HA -0.275 nan 4.420 nan 0.000 0.216 77 P C 1.329 178.926 177.300 0.494 0.000 1.154 77 P CA 2.099 65.594 63.100 0.659 0.000 0.865 77 P CB -0.200 31.902 31.700 0.670 0.000 0.789 78 H N -1.392 117.833 119.070 0.258 0.000 2.421 78 H HA -0.065 4.491 4.556 -0.000 0.000 0.298 78 H C 1.818 177.236 175.328 0.150 0.000 1.087 78 H CA 1.550 57.689 56.048 0.153 0.000 1.330 78 H CB -1.000 28.810 29.762 0.081 0.000 1.388 78 H HN 0.067 nan 8.280 nan 0.000 0.526 79 M N 1.408 120.704 119.600 -0.507 0.000 2.200 79 M HA -0.028 4.452 4.480 -0.000 0.000 0.265 79 M C 2.189 178.495 176.300 0.010 0.000 1.066 79 M CA 0.904 56.031 55.300 -0.289 0.000 1.127 79 M CB -0.615 31.786 32.600 -0.331 0.000 1.379 79 M HN 0.113 nan 8.290 nan 0.000 0.420 80 V N 0.464 120.440 119.914 0.104 0.000 2.343 80 V HA -0.227 3.893 4.120 -0.000 0.000 0.247 80 V C 2.570 178.760 176.094 0.161 0.000 1.051 80 V CA 1.748 64.116 62.300 0.115 0.000 1.036 80 V CB -1.708 30.129 31.823 0.024 0.000 0.654 80 V HN 0.607 nan 8.190 nan 0.000 0.451 81 A N 0.151 123.130 122.820 0.266 0.000 1.877 81 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 81 A C 2.175 179.772 177.584 0.021 0.000 1.186 81 A CA 1.694 53.789 52.037 0.097 0.000 0.620 81 A CB -0.503 18.422 19.000 -0.125 0.000 0.822 81 A HN 0.374 nan 8.150 nan 0.000 0.443 82 I N -0.339 120.249 120.570 0.030 0.000 2.151 82 I HA -0.305 3.865 4.170 -0.000 0.000 0.243 82 I C 2.631 178.727 176.117 -0.035 0.000 1.080 82 I CA 1.931 63.233 61.300 0.004 0.000 1.339 82 I CB -1.173 36.847 38.000 0.033 0.000 1.039 82 I HN 0.395 nan 8.210 nan 0.000 0.409 83 M N -0.347 119.245 119.600 -0.013 0.000 2.175 83 M HA -0.177 4.303 4.480 -0.000 0.000 0.264 83 M C 2.327 178.604 176.300 -0.039 0.000 1.063 83 M CA 1.513 56.789 55.300 -0.039 0.000 1.119 83 M CB -0.278 32.320 32.600 -0.004 0.000 1.377 83 M HN 0.161 nan 8.290 nan 0.000 0.415 84 L N -0.401 120.816 121.223 -0.011 0.000 2.093 84 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 84 L C 2.544 179.404 176.870 -0.017 0.000 1.085 84 L CA 0.867 55.702 54.840 -0.008 0.000 0.755 84 L CB -0.640 41.438 42.059 0.030 0.000 0.904 84 L HN 0.273 nan 8.230 nan 0.000 0.435 85 E N 0.213 120.398 120.200 -0.026 0.000 2.106 85 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 85 E C 2.286 178.865 176.600 -0.036 0.000 0.984 85 E CA 1.006 57.388 56.400 -0.031 0.000 0.806 85 E CB -0.041 29.637 29.700 -0.037 0.000 0.750 85 E HN 0.382 nan 8.360 nan 0.000 0.458 86 I N 1.171 121.701 120.570 -0.067 0.000 2.286 86 I HA -0.189 3.980 4.170 -0.000 0.000 0.248 86 I C 2.355 178.447 176.117 -0.043 0.000 1.115 86 I CA 0.899 62.147 61.300 -0.086 0.000 1.392 86 I CB -1.363 36.510 38.000 -0.211 0.000 1.065 86 I HN -0.066 nan 8.210 nan 0.000 0.418 87 A N 0.522 123.319 122.820 -0.038 0.000 2.019 87 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 87 A C 1.228 178.810 177.584 -0.003 0.000 1.164 87 A CA 1.202 53.228 52.037 -0.018 0.000 0.644 87 A CB -0.740 18.249 19.000 -0.019 0.000 0.805 87 A HN 0.573 nan 8.150 nan 0.000 0.449 88 N N -0.997 117.701 118.700 -0.003 0.000 2.705 88 N HA -0.141 4.599 4.740 -0.000 0.000 0.255 88 N C -0.552 174.964 175.510 0.010 0.000 1.008 88 N CA 0.568 53.620 53.050 0.004 0.000 0.742 88 N CB -1.873 36.619 38.487 0.009 0.000 0.906 88 N HN 0.506 nan 8.380 nan 0.000 0.541 89 L N 0.103 121.332 121.223 0.010 0.000 2.461 89 L HA 0.193 4.533 4.340 -0.000 0.000 0.272 89 L C 0.977 177.857 176.870 0.018 0.000 1.197 89 L CA 0.232 55.081 54.840 0.015 0.000 0.836 89 L CB 0.464 42.531 42.059 0.013 0.000 1.105 89 L HN 0.087 nan 8.230 nan 0.000 0.477 90 K N 2.273 122.686 120.400 0.022 0.000 2.435 90 K HA 0.508 4.828 4.320 -0.000 0.000 0.251 90 K C -2.560 174.055 176.600 0.025 0.000 0.954 90 K CA -2.233 54.066 56.287 0.021 0.000 0.820 90 K CB 1.711 34.224 32.500 0.021 0.000 1.292 90 K HN 0.106 nan 8.250 nan 0.000 0.436 91 P HA 0.028 nan 4.420 nan 0.000 0.266 91 P C 0.701 178.018 177.300 0.027 0.000 1.195 91 P CA 1.093 64.208 63.100 0.024 0.000 0.768 91 P CB 0.413 32.125 31.700 0.021 0.000 0.838 92 G N 1.438 110.257 108.800 0.032 0.000 2.241 92 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.244 92 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.244 92 G C 0.329 175.258 174.900 0.048 0.000 0.998 92 G CA -0.169 44.954 45.100 0.037 0.000 0.621 92 G HN 0.449 nan 8.290 nan 0.000 0.519 93 M N 0.561 120.191 119.600 0.050 0.000 2.250 93 M HA 0.225 4.705 4.480 -0.000 0.000 0.325 93 M C 0.521 176.882 176.300 0.101 0.000 1.084 93 M CA 0.100 55.440 55.300 0.066 0.000 1.161 93 M CB 0.339 32.975 32.600 0.060 0.000 1.481 93 M HN 0.225 nan 8.290 nan 0.000 0.449 94 N N 2.917 121.699 118.700 0.137 0.000 2.485 94 N HA 0.341 5.081 4.740 -0.000 0.000 0.243 94 N C -1.631 174.090 175.510 0.352 0.000 0.987 94 N CA -0.245 52.946 53.050 0.235 0.000 0.940 94 N CB 0.485 39.074 38.487 0.169 0.000 1.122 94 N HN 0.378 nan 8.380 nan 0.000 0.509 95 I N 2.888 123.639 120.570 0.301 0.000 2.493 95 I HA 0.417 4.587 4.170 -0.000 0.000 0.298 95 I C -0.473 175.706 176.117 0.104 0.000 0.998 95 I CA -1.069 60.344 61.300 0.188 0.000 1.137 95 I CB 1.210 39.247 38.000 0.062 0.000 1.310 95 I HN 0.404 nan 8.210 nan 0.000 0.445 96 L N 5.739 126.846 121.223 -0.194 0.000 2.333 96 L HA 0.495 4.834 4.340 -0.000 0.000 0.280 96 L C -0.282 176.456 176.870 -0.221 0.000 1.004 96 L CA -0.084 54.523 54.840 -0.388 0.000 0.820 96 L CB 1.467 42.877 42.059 -1.081 0.000 1.247 96 L HN 0.708 nan 8.230 nan 0.000 0.416 97 E N 3.992 124.105 120.200 -0.144 0.000 2.179 97 E HA 0.539 4.889 4.350 -0.000 0.000 0.275 97 E C -1.700 174.838 176.600 -0.103 0.000 0.945 97 E CA -0.792 55.541 56.400 -0.112 0.000 0.792 97 E CB 1.839 31.484 29.700 -0.091 0.000 1.125 97 E HN 0.521 nan 8.360 nan 0.000 0.397 98 V N 3.805 123.667 119.914 -0.087 0.000 2.334 98 V HA 0.583 4.703 4.120 -0.000 0.000 0.281 98 V C 0.279 176.352 176.094 -0.035 0.000 1.016 98 V CA 0.266 62.529 62.300 -0.062 0.000 0.832 98 V CB 0.935 32.722 31.823 -0.060 0.000 0.999 98 V HN 0.940 nan 8.190 nan 0.000 0.439 99 G N 3.427 112.217 108.800 -0.017 0.000 3.002 99 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.224 99 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.224 99 G C 0.282 175.192 174.900 0.016 0.000 1.013 99 G CA -0.116 44.991 45.100 0.012 0.000 1.200 99 G HN 0.663 nan 8.290 nan 0.000 0.589 100 T N 0.327 114.885 114.554 0.007 0.000 2.708 100 T HA 0.238 4.587 4.350 -0.000 0.000 0.266 100 T C 2.679 177.407 174.700 0.048 0.000 1.037 100 T CA 2.395 64.499 62.100 0.006 0.000 1.146 100 T CB -0.589 68.275 68.868 -0.007 0.000 0.865 100 T HN 2.358 nan 8.240 nan 0.000 0.435 101 G N 1.215 110.060 108.800 0.075 0.000 2.602 101 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.310 101 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.310 101 G C 1.380 176.395 174.900 0.192 0.000 1.183 101 G CA 1.671 46.843 45.100 0.120 0.000 0.979 101 G HN 0.972 nan 8.290 nan 0.000 0.545 102 S N 0.682 116.506 115.700 0.206 0.000 2.496 102 S HA 0.384 4.854 4.470 -0.000 0.000 0.224 102 S C 2.416 177.014 174.600 -0.004 0.000 0.996 102 S CA 1.492 59.815 58.200 0.205 0.000 0.927 102 S CB 0.321 63.654 63.200 0.222 0.000 0.774 102 S HN 2.848 nan 8.310 nan 0.000 0.524 103 G N 0.079 108.891 108.800 0.021 0.000 2.175 103 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.244 103 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.244 103 G C 0.450 175.326 174.900 -0.040 0.000 0.982 103 G CA 0.307 45.373 45.100 -0.056 0.000 0.641 103 G HN 0.484 nan 8.290 nan 0.000 0.527 104 W N 1.714 122.907 121.300 -0.179 0.000 2.333 104 W HA -0.107 4.553 4.660 -0.000 0.000 0.316 104 W C 2.074 178.481 176.519 -0.187 0.000 1.215 104 W CA 2.295 59.513 57.345 -0.211 0.000 1.278 104 W CB -0.687 28.663 29.460 -0.184 0.000 1.154 104 W HN 0.288 nan 8.180 nan 0.000 0.486 105 N N 0.201 118.757 118.700 -0.240 0.000 2.104 105 N HA -0.182 4.558 4.740 -0.000 0.000 0.190 105 N C 1.784 177.126 175.510 -0.279 0.000 1.024 105 N CA 2.603 55.428 53.050 -0.375 0.000 0.853 105 N CB -0.878 37.497 38.487 -0.187 0.000 1.008 105 N HN 0.159 nan 8.380 nan 0.000 0.424 106 A N 0.237 122.937 122.820 -0.200 0.000 1.902 106 A HA 0.028 4.348 4.320 -0.000 0.000 0.217 106 A C 2.357 179.797 177.584 -0.240 0.000 1.181 106 A CA 1.974 53.895 52.037 -0.192 0.000 0.623 106 A CB -1.233 17.664 19.000 -0.172 0.000 0.818 106 A HN 0.428 nan 8.150 nan 0.000 0.443 107 A N -0.159 122.473 122.820 -0.312 0.000 1.877 107 A HA -0.070 4.250 4.320 -0.000 0.000 0.216 107 A C 2.183 179.605 177.584 -0.271 0.000 1.186 107 A CA 1.559 53.321 52.037 -0.458 0.000 0.620 107 A CB -0.667 17.875 19.000 -0.764 0.000 0.822 107 A HN 0.481 nan 8.150 nan 0.000 0.443 108 L N -0.576 120.495 121.223 -0.253 0.000 2.012 108 L HA -0.213 4.126 4.340 -0.000 0.000 0.210 108 L C 2.525 179.363 176.870 -0.054 0.000 1.073 108 L CA 1.502 56.271 54.840 -0.118 0.000 0.748 108 L CB -0.615 41.230 42.059 -0.356 0.000 0.891 108 L HN 0.381 nan 8.230 nan 0.000 0.431 109 I N -0.164 120.339 120.570 -0.112 0.000 2.163 109 I HA -0.326 3.844 4.170 -0.000 0.000 0.243 109 I C 2.848 178.940 176.117 -0.042 0.000 1.085 109 I CA 1.684 62.943 61.300 -0.068 0.000 1.347 109 I CB -0.451 37.496 38.000 -0.088 0.000 1.044 109 I HN 0.386 nan 8.210 nan 0.000 0.408 110 S N 0.487 116.146 115.700 -0.068 0.000 2.382 110 S HA -0.257 4.213 4.470 -0.000 0.000 0.228 110 S C 1.913 176.526 174.600 0.023 0.000 1.027 110 S CA 1.563 59.732 58.200 -0.052 0.000 0.991 110 S CB -0.392 62.742 63.200 -0.109 0.000 0.823 110 S HN 0.433 nan 8.310 nan 0.000 0.469 111 E N 1.552 121.809 120.200 0.094 0.000 2.204 111 E HA 0.017 4.367 4.350 -0.000 0.000 0.194 111 E C 1.663 178.303 176.600 0.066 0.000 0.989 111 E CA 1.260 57.736 56.400 0.127 0.000 0.824 111 E CB -0.506 29.315 29.700 0.201 0.000 0.756 111 E HN 0.761 nan 8.360 nan 0.000 0.477 112 I N -0.307 120.292 120.570 0.050 0.000 2.400 112 I HA -0.130 4.040 4.170 -0.000 0.000 0.248 112 I C 2.117 178.250 176.117 0.026 0.000 1.109 112 I CA 0.975 62.297 61.300 0.037 0.000 1.425 112 I CB -0.107 37.912 38.000 0.032 0.000 1.094 112 I HN 0.089 nan 8.210 nan 0.000 0.425 113 V N -2.396 117.530 119.914 0.019 0.000 3.541 113 V HA 0.090 4.210 4.120 -0.000 0.000 0.267 113 V C 0.988 177.093 176.094 0.019 0.000 1.213 113 V CA -0.061 62.251 62.300 0.020 0.000 1.149 113 V CB -0.640 31.195 31.823 0.020 0.000 0.822 113 V HN 0.390 nan 8.190 nan 0.000 0.462 114 K N 0.521 120.932 120.400 0.017 0.000 3.016 114 K HA -0.198 4.122 4.320 -0.000 0.000 0.262 114 K C 0.259 176.868 176.600 0.015 0.000 1.043 114 K CA 1.403 57.701 56.287 0.017 0.000 0.761 114 K CB -2.657 29.855 32.500 0.021 0.000 1.230 114 K HN 0.794 nan 8.250 nan 0.000 0.485 115 T N -1.050 113.508 114.554 0.005 0.000 2.645 115 T HA 0.198 4.547 4.350 -0.000 0.000 0.300 115 T C -1.561 173.125 174.700 -0.023 0.000 1.210 115 T CA -0.687 61.421 62.100 0.013 0.000 1.034 115 T CB 1.312 70.204 68.868 0.040 0.000 1.537 115 T HN 0.091 nan 8.240 nan 0.000 0.492 116 D N 1.580 121.982 120.400 0.004 0.000 2.458 116 D HA 0.348 4.988 4.640 -0.000 0.000 0.243 116 D C -0.441 175.718 176.300 -0.234 0.000 1.146 116 D CA 0.420 54.374 54.000 -0.076 0.000 0.877 116 D CB 1.081 41.932 40.800 0.086 0.000 1.176 116 D HN 0.226 nan 8.370 nan 0.000 0.461 117 V N 3.359 123.019 119.914 -0.424 0.000 2.540 117 V HA 0.227 4.347 4.120 -0.000 0.000 0.302 117 V C -0.809 174.958 176.094 -0.544 0.000 1.035 117 V CA -0.812 61.276 62.300 -0.352 0.000 0.873 117 V CB 1.308 32.993 31.823 -0.229 0.000 0.992 117 V HN 0.351 nan 8.190 nan 0.000 0.428 118 Y N 1.959 122.295 120.300 0.061 0.000 2.331 118 Y HA 0.653 5.203 4.550 0.000 0.000 0.338 118 Y C 0.512 176.339 175.900 -0.123 0.000 0.992 118 Y CA -0.444 57.655 58.100 -0.002 0.000 1.121 118 Y CB 2.085 40.597 38.460 0.088 0.000 1.184 118 Y HN 0.578 nan 8.280 nan 0.000 0.469 119 T N 4.984 119.507 114.554 -0.051 0.000 2.916 119 T HA 0.716 5.065 4.350 -0.000 0.000 0.298 119 T C -1.044 173.587 174.700 -0.116 0.000 1.031 119 T CA -0.538 61.506 62.100 -0.093 0.000 0.993 119 T CB 0.383 69.194 68.868 -0.095 0.000 1.045 119 T HN 0.498 nan 8.240 nan 0.000 0.454 120 I N 3.399 123.905 120.570 -0.107 0.000 2.441 120 I HA 0.676 4.846 4.170 -0.000 0.000 0.295 120 I C -0.399 175.694 176.117 -0.040 0.000 0.994 120 I CA -0.930 60.314 61.300 -0.093 0.000 1.144 120 I CB 1.959 39.908 38.000 -0.085 0.000 1.314 120 I HN 0.509 nan 8.210 nan 0.000 0.445 121 E N 4.604 124.792 120.200 -0.021 0.000 2.275 121 E HA 0.343 4.693 4.350 -0.000 0.000 0.270 121 E C 0.109 176.719 176.600 0.018 0.000 0.882 121 E CA -0.816 55.589 56.400 0.007 0.000 0.758 121 E CB 1.429 31.139 29.700 0.017 0.000 1.195 121 E HN 0.595 nan 8.360 nan 0.000 0.419 122 R N 4.179 124.697 120.500 0.029 0.000 2.246 122 R HA 0.294 4.633 4.340 -0.000 0.000 0.199 122 R C 0.208 176.527 176.300 0.032 0.000 0.984 122 R CA 0.302 56.423 56.100 0.034 0.000 1.015 122 R CB -0.068 30.257 30.300 0.043 0.000 0.930 122 R HN 0.396 nan 8.270 nan 0.000 0.475 123 I N 2.814 123.403 120.570 0.032 0.000 2.304 123 I HA 0.204 4.374 4.170 -0.000 0.000 0.291 123 I C -1.777 174.359 176.117 0.032 0.000 1.018 123 I CA -2.839 58.478 61.300 0.028 0.000 1.260 123 I CB 1.865 39.879 38.000 0.023 0.000 1.390 123 I HN -0.156 nan 8.210 nan 0.000 0.475 124 P HA -0.233 nan 4.420 nan 0.000 0.216 124 P C 1.445 178.769 177.300 0.040 0.000 1.153 124 P CA 1.225 64.344 63.100 0.032 0.000 0.858 124 P CB 0.235 31.951 31.700 0.027 0.000 0.789 125 E N -0.318 119.902 120.200 0.033 0.000 2.118 125 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 125 E C 1.785 178.430 176.600 0.075 0.000 0.992 125 E CA 1.003 57.425 56.400 0.037 0.000 0.804 125 E CB -0.542 29.160 29.700 0.003 0.000 0.741 125 E HN 0.179 nan 8.360 nan 0.000 0.458 126 L N 0.050 121.317 121.223 0.073 0.000 2.240 126 L HA -0.076 4.264 4.340 -0.000 0.000 0.211 126 L C 2.408 179.365 176.870 0.146 0.000 1.106 126 L CA 0.133 55.056 54.840 0.139 0.000 0.793 126 L CB -0.004 42.114 42.059 0.098 0.000 0.927 126 L HN 0.092 nan 8.230 nan 0.000 0.446 127 V N -0.202 119.763 119.914 0.084 0.000 2.343 127 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 127 V C 2.526 178.656 176.094 0.061 0.000 1.051 127 V CA 1.604 63.938 62.300 0.055 0.000 1.036 127 V CB -0.347 31.497 31.823 0.035 0.000 0.654 127 V HN 0.426 nan 8.190 nan 0.000 0.451 128 E N -0.546 119.703 120.200 0.081 0.000 2.047 128 E HA -0.208 4.142 4.350 -0.000 0.000 0.191 128 E C 2.044 178.712 176.600 0.113 0.000 0.987 128 E CA 1.314 57.762 56.400 0.080 0.000 0.799 128 E CB -0.460 29.289 29.700 0.081 0.000 0.752 128 E HN 0.590 nan 8.360 nan 0.000 0.449 129 F N 1.831 121.779 119.950 -0.004 0.000 2.095 129 F HA -0.218 4.309 4.527 -0.000 0.000 0.298 129 F C 2.290 178.083 175.800 -0.013 0.000 1.104 129 F CA 1.603 59.600 58.000 -0.004 0.000 1.232 129 F CB -0.571 38.430 39.000 0.002 0.000 0.987 129 F HN -0.016 nan 8.300 nan 0.000 0.475 130 A N 0.236 123.037 122.820 -0.032 0.000 1.877 130 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 130 A C 2.287 179.773 177.584 -0.163 0.000 1.186 130 A CA 1.939 53.885 52.037 -0.153 0.000 0.620 130 A CB -0.772 18.205 19.000 -0.038 0.000 0.822 130 A HN 0.459 nan 8.150 nan 0.000 0.443 131 K N -0.844 119.505 120.400 -0.086 0.000 2.063 131 K HA -0.156 4.164 4.320 -0.000 0.000 0.208 131 K C 2.291 178.831 176.600 -0.099 0.000 1.048 131 K CA 1.375 57.615 56.287 -0.078 0.000 0.928 131 K CB -0.183 32.299 32.500 -0.031 0.000 0.713 131 K HN 0.252 nan 8.250 nan 0.000 0.442 132 R N 0.924 121.360 120.500 -0.106 0.000 2.075 132 R HA -0.045 4.295 4.340 -0.000 0.000 0.232 132 R C 1.855 178.054 176.300 -0.168 0.000 1.126 132 R CA 1.117 57.152 56.100 -0.108 0.000 0.963 132 R CB -0.974 29.281 30.300 -0.075 0.000 0.858 132 R HN 0.295 nan 8.270 nan 0.000 0.435 133 N N 1.059 119.587 118.700 -0.286 0.000 2.120 133 N HA -0.102 4.638 4.740 -0.000 0.000 0.188 133 N C 2.043 177.425 175.510 -0.212 0.000 1.024 133 N CA 0.990 53.860 53.050 -0.300 0.000 0.852 133 N CB -0.334 37.882 38.487 -0.452 0.000 1.003 133 N HN 0.179 nan 8.380 nan 0.000 0.424 134 L N 1.141 122.240 121.223 -0.206 0.000 2.017 134 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 134 L C 2.478 179.267 176.870 -0.135 0.000 1.073 134 L CA 1.196 55.921 54.840 -0.192 0.000 0.745 134 L CB -0.426 41.520 42.059 -0.189 0.000 0.894 134 L HN 0.248 nan 8.230 nan 0.000 0.432 135 E N 0.581 120.718 120.200 -0.105 0.000 2.077 135 E HA -0.285 4.065 4.350 -0.000 0.000 0.193 135 E C 2.373 178.941 176.600 -0.053 0.000 0.989 135 E CA 1.196 57.556 56.400 -0.067 0.000 0.800 135 E CB 0.009 29.679 29.700 -0.050 0.000 0.746 135 E HN 0.293 nan 8.360 nan 0.000 0.452 136 R N -0.091 120.371 120.500 -0.064 0.000 2.120 136 R HA -0.096 4.243 4.340 -0.000 0.000 0.234 136 R C 1.885 178.170 176.300 -0.025 0.000 1.123 136 R CA 1.251 57.325 56.100 -0.043 0.000 0.975 136 R CB -0.179 30.089 30.300 -0.054 0.000 0.866 136 R HN 0.160 nan 8.270 nan 0.000 0.446 137 A N -0.511 122.286 122.820 -0.037 0.000 2.251 137 A HA 0.220 4.540 4.320 -0.000 0.000 0.209 137 A C 1.247 178.867 177.584 0.061 0.000 1.187 137 A CA 0.667 52.714 52.037 0.018 0.000 0.823 137 A CB -0.055 18.937 19.000 -0.013 0.000 0.846 137 A HN 0.550 nan 8.150 nan 0.000 0.486 138 G N -1.176 107.632 108.800 0.013 0.000 2.143 138 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.248 138 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.248 138 G C 0.164 175.076 174.900 0.021 0.000 0.991 138 G CA 0.186 45.300 45.100 0.024 0.000 0.689 138 G HN 0.787 nan 8.290 nan 0.000 0.522 139 V N -0.060 119.835 119.914 -0.031 0.000 2.614 139 V HA 0.560 4.680 4.120 -0.000 0.000 0.291 139 V C 1.197 177.239 176.094 -0.086 0.000 1.049 139 V CA 1.108 63.362 62.300 -0.076 0.000 1.038 139 V CB 1.647 33.337 31.823 -0.221 0.000 0.980 139 V HN 0.369 nan 8.190 nan 0.000 0.481 140 K N 2.921 123.271 120.400 -0.082 0.000 2.511 140 K HA 0.221 4.541 4.320 -0.000 0.000 0.206 140 K C 1.267 177.774 176.600 -0.154 0.000 1.333 140 K CA 0.726 56.967 56.287 -0.077 0.000 0.957 140 K CB 0.195 32.682 32.500 -0.021 0.000 1.172 140 K HN 0.633 nan 8.250 nan 0.000 0.547 141 N N -0.062 118.520 118.700 -0.197 0.000 2.467 141 N HA 0.027 4.767 4.740 -0.000 0.000 0.184 141 N C -0.761 174.342 175.510 -0.677 0.000 1.106 141 N CA -0.022 52.837 53.050 -0.318 0.000 0.892 141 N CB 0.643 39.033 38.487 -0.162 0.000 0.969 141 N HN -0.114 nan 8.380 nan 0.000 0.454 142 V N 2.287 121.849 119.914 -0.586 0.000 2.432 142 V HA 0.099 4.219 4.120 -0.000 0.000 0.275 142 V C -0.373 175.316 176.094 -0.676 0.000 1.043 142 V CA -0.382 61.571 62.300 -0.578 0.000 0.925 142 V CB 0.941 32.559 31.823 -0.342 0.000 0.985 142 V HN 0.251 nan 8.190 nan 0.000 0.466 143 H N 3.755 122.699 119.070 -0.211 0.000 2.638 143 H HA 0.421 4.977 4.556 -0.000 0.000 0.317 143 H C -0.613 174.656 175.328 -0.098 0.000 1.006 143 H CA -0.535 55.437 56.048 -0.126 0.000 1.222 143 H CB 1.689 31.394 29.762 -0.095 0.000 1.419 143 H HN 0.376 nan 8.280 nan 0.000 0.489 144 V N 5.698 125.616 119.914 0.007 0.000 2.432 144 V HA 0.200 4.320 4.120 -0.000 0.000 0.275 144 V C 0.375 176.453 176.094 -0.027 0.000 1.043 144 V CA -0.472 61.809 62.300 -0.031 0.000 0.925 144 V CB 0.646 32.448 31.823 -0.035 0.000 0.985 144 V HN 0.455 nan 8.190 nan 0.000 0.466 145 I N 5.467 125.987 120.570 -0.085 0.000 2.433 145 I HA 0.409 4.579 4.170 -0.000 0.000 0.292 145 I C -0.394 175.687 176.117 -0.061 0.000 1.001 145 I CA -0.572 60.665 61.300 -0.105 0.000 1.119 145 I CB 1.733 39.550 38.000 -0.304 0.000 1.289 145 I HN 0.477 nan 8.210 nan 0.000 0.438 146 L N 6.369 127.584 121.223 -0.015 0.000 2.313 146 L HA 0.866 5.205 4.340 -0.000 0.000 0.282 146 L C 0.241 177.123 176.870 0.021 0.000 1.092 146 L CA 0.847 55.692 54.840 0.008 0.000 0.831 146 L CB -0.089 41.984 42.059 0.022 0.000 1.159 146 L HN 0.793 nan 8.230 nan 0.000 0.442 147 G N 3.345 112.159 108.800 0.024 0.000 2.317 147 G HA2 0.169 4.129 3.960 -0.000 0.000 0.293 147 G HA3 0.169 4.129 3.960 -0.000 0.000 0.293 147 G C -1.893 173.036 174.900 0.048 0.000 1.287 147 G CA -0.584 44.544 45.100 0.046 0.000 0.850 147 G HN 0.553 nan 8.290 nan 0.000 0.515 148 D N 0.072 120.513 120.400 0.067 0.000 2.456 148 D HA 0.468 5.108 4.640 -0.000 0.000 0.219 148 D C 1.487 177.832 176.300 0.076 0.000 1.126 148 D CA 0.334 54.378 54.000 0.073 0.000 0.890 148 D CB 0.654 41.506 40.800 0.087 0.000 1.025 148 D HN 0.651 nan 8.370 nan 0.000 0.511 149 G N 2.037 110.868 108.800 0.052 0.000 2.625 149 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.214 149 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.214 149 G C 1.385 176.304 174.900 0.031 0.000 1.132 149 G CA 0.760 45.880 45.100 0.034 0.000 0.782 149 G HN 0.519 nan 8.290 nan 0.000 0.538 150 S N 0.011 115.747 115.700 0.060 0.000 2.507 150 S HA 0.044 4.514 4.470 -0.000 0.000 0.235 150 S C 1.725 176.346 174.600 0.034 0.000 0.988 150 S CA 0.738 58.979 58.200 0.069 0.000 0.944 150 S CB -0.040 63.242 63.200 0.136 0.000 0.762 150 S HN 0.414 nan 8.310 nan 0.000 0.526 151 K N 1.192 121.622 120.400 0.050 0.000 2.387 151 K HA 0.368 4.688 4.320 -0.000 0.000 0.198 151 K C 1.317 177.904 176.600 -0.022 0.000 1.022 151 K CA 0.204 56.478 56.287 -0.022 0.000 1.128 151 K CB 0.163 32.716 32.500 0.088 0.000 0.853 151 K HN 0.476 nan 8.250 nan 0.000 0.523 152 G N 2.148 110.953 108.800 0.007 0.000 2.552 152 G HA2 -0.324 3.635 3.960 -0.000 0.000 0.265 152 G HA3 -0.324 3.635 3.960 -0.000 0.000 0.265 152 G C -0.680 174.336 174.900 0.192 0.000 1.234 152 G CA -0.056 45.075 45.100 0.051 0.000 0.944 152 G HN 0.275 nan 8.290 nan 0.000 0.568 153 F N 1.803 121.775 119.950 0.038 0.000 3.167 153 F HA 0.565 5.092 4.527 -0.000 0.000 0.389 153 F C -1.871 173.989 175.800 0.101 0.000 1.233 153 F CA -1.664 56.371 58.000 0.058 0.000 1.238 153 F CB 1.537 40.568 39.000 0.051 0.000 1.971 153 F HN 0.160 nan 8.300 nan 0.000 0.651 154 P HA -0.142 nan 4.420 nan 0.000 0.216 154 P C -1.394 175.648 177.300 -0.429 0.000 1.154 154 P CA 1.871 64.821 63.100 -0.251 0.000 0.865 154 P CB -0.515 31.073 31.700 -0.188 0.000 0.789 155 P HA -0.179 nan 4.420 nan 0.000 0.217 155 P C 1.018 178.001 177.300 -0.528 0.000 1.151 155 P CA 1.806 64.504 63.100 -0.671 0.000 0.849 155 P CB -0.274 30.861 31.700 -0.941 0.000 0.787 156 K N -1.887 118.175 120.400 -0.564 0.000 2.414 156 K HA 0.359 4.679 4.320 -0.000 0.000 0.204 156 K C 0.559 176.786 176.600 -0.622 0.000 1.026 156 K CA -0.249 55.785 56.287 -0.422 0.000 1.108 156 K CB 0.430 32.657 32.500 -0.455 0.000 0.855 156 K HN 0.040 nan 8.250 nan 0.000 0.517 157 A N 3.336 125.805 122.820 -0.584 0.000 2.366 157 A HA 0.387 4.707 4.320 -0.000 0.000 0.249 157 A C -1.978 175.334 177.584 -0.455 0.000 1.084 157 A CA -0.752 50.852 52.037 -0.722 0.000 0.794 157 A CB -0.301 18.541 19.000 -0.262 0.000 1.034 157 A HN -0.001 nan 8.150 nan 0.000 0.491 158 P HA 0.446 nan 4.420 nan 0.000 0.278 158 P C -1.483 175.545 177.300 -0.452 0.000 1.258 158 P CA -0.046 62.853 63.100 -0.334 0.000 0.811 158 P CB 0.560 32.178 31.700 -0.137 0.000 1.063 159 Y N -0.677 119.632 120.300 0.016 0.000 2.446 159 Y HA 0.192 4.741 4.550 -0.000 0.000 0.338 159 Y C 1.426 177.342 175.900 0.026 0.000 1.055 159 Y CA -0.192 57.931 58.100 0.037 0.000 1.101 159 Y CB 1.177 39.668 38.460 0.052 0.000 1.221 159 Y HN 0.293 nan 8.280 nan 0.000 0.460 160 D N 0.359 120.871 120.400 0.188 0.000 2.149 160 D HA 0.020 4.660 4.640 -0.000 0.000 0.201 160 D C -0.584 175.777 176.300 0.100 0.000 0.972 160 D CA 1.429 55.494 54.000 0.109 0.000 0.835 160 D CB 0.333 41.184 40.800 0.085 0.000 0.966 160 D HN 0.140 nan 8.370 nan 0.000 0.476 161 V N 0.538 120.523 119.914 0.118 0.000 2.932 161 V HA 0.374 4.494 4.120 -0.000 0.000 0.307 161 V C -0.959 175.154 176.094 0.031 0.000 1.147 161 V CA -0.815 61.521 62.300 0.061 0.000 0.951 161 V CB 2.715 34.556 31.823 0.030 0.000 1.031 161 V HN -0.069 nan 8.190 nan 0.000 0.426 162 I N 4.568 125.130 120.570 -0.014 0.000 2.418 162 I HA 0.522 4.692 4.170 -0.000 0.000 0.287 162 I C -0.931 175.141 176.117 -0.075 0.000 1.008 162 I CA -0.348 60.901 61.300 -0.084 0.000 1.104 162 I CB 1.858 39.805 38.000 -0.088 0.000 1.264 162 I HN 0.423 nan 8.210 nan 0.000 0.438 163 I N 6.996 127.513 120.570 -0.090 0.000 2.355 163 I HA 0.354 4.524 4.170 -0.000 0.000 0.288 163 I C -0.502 175.556 176.117 -0.098 0.000 0.999 163 I CA -0.815 60.434 61.300 -0.086 0.000 1.163 163 I CB 1.747 39.703 38.000 -0.074 0.000 1.316 163 I HN 0.169 nan 8.210 nan 0.000 0.454 164 V N 4.851 124.695 119.914 -0.117 0.000 2.398 164 V HA 0.232 4.352 4.120 -0.000 0.000 0.286 164 V C 0.911 176.890 176.094 -0.192 0.000 1.026 164 V CA -0.399 61.824 62.300 -0.128 0.000 0.868 164 V CB 1.455 33.203 31.823 -0.124 0.000 0.982 164 V HN 0.872 nan 8.190 nan 0.000 0.443 165 T N 0.551 115.032 114.554 -0.121 0.000 3.214 165 T HA 0.653 5.003 4.350 -0.000 0.000 0.264 165 T C 0.126 174.830 174.700 0.006 0.000 1.012 165 T CA 0.278 62.331 62.100 -0.078 0.000 0.901 165 T CB 0.277 69.202 68.868 0.095 0.000 1.070 165 T HN 0.869 nan 8.240 nan 0.000 0.561 166 A N 0.146 122.909 122.820 -0.095 0.000 2.449 166 A HA 0.840 5.159 4.320 -0.000 0.000 0.302 166 A C 0.244 177.809 177.584 -0.032 0.000 1.048 166 A CA -0.671 51.383 52.037 0.029 0.000 0.708 166 A CB 1.174 20.216 19.000 0.070 0.000 1.274 166 A HN 0.470 nan 8.150 nan 0.000 0.410 167 G N 0.458 109.306 108.800 0.080 0.000 2.380 167 G HA2 0.626 4.585 3.960 -0.000 0.000 0.262 167 G HA3 0.626 4.585 3.960 -0.000 0.000 0.262 167 G C 0.134 175.184 174.900 0.251 0.000 1.243 167 G CA 0.581 45.755 45.100 0.124 0.000 0.865 167 G HN 1.493 nan 8.290 nan 0.000 0.513 168 A N 4.000 126.881 122.820 0.101 0.000 2.322 168 A HA 0.873 5.192 4.320 -0.000 0.000 0.327 168 A C -1.438 175.995 177.584 -0.253 0.000 1.134 168 A CA -1.572 50.405 52.037 -0.100 0.000 0.831 168 A CB 2.009 20.929 19.000 -0.133 0.000 1.288 168 A HN 0.462 nan 8.150 nan 0.000 0.472 169 P HA 0.071 nan 4.420 nan 0.000 0.240 169 P C -0.164 176.911 177.300 -0.376 0.000 1.190 169 P CA 0.838 63.448 63.100 -0.818 0.000 0.781 169 P CB 0.093 30.811 31.700 -1.635 0.000 0.931 170 K N -1.794 118.433 120.400 -0.288 0.000 2.614 170 K HA 0.375 4.695 4.320 -0.000 0.000 0.293 170 K C -1.028 175.508 176.600 -0.106 0.000 1.045 170 K CA -1.030 55.164 56.287 -0.155 0.000 0.880 170 K CB 0.403 32.816 32.500 -0.146 0.000 1.552 170 K HN -0.363 nan 8.250 nan 0.000 0.404 171 I N 2.121 122.653 120.570 -0.063 0.000 2.322 171 I HA 0.216 4.386 4.170 -0.000 0.000 0.292 171 I C -2.201 173.897 176.117 -0.033 0.000 1.060 171 I CA -2.253 59.020 61.300 -0.045 0.000 1.309 171 I CB 0.051 38.033 38.000 -0.031 0.000 1.415 171 I HN 0.440 nan 8.210 nan 0.000 0.492 172 P HA 0.045 nan 4.420 nan 0.000 0.266 172 P C 0.812 178.062 177.300 -0.084 0.000 1.215 172 P CA 0.058 63.147 63.100 -0.018 0.000 0.763 172 P CB 0.793 32.475 31.700 -0.030 0.000 0.806 173 E N 7.005 127.155 120.200 -0.084 0.000 2.097 173 E HA -0.187 4.163 4.350 -0.000 0.000 0.196 173 E C -0.857 175.625 176.600 -0.197 0.000 1.000 173 E CA 2.222 58.554 56.400 -0.113 0.000 0.804 173 E CB -1.781 27.887 29.700 -0.054 0.000 0.740 173 E HN 0.365 nan 8.360 nan 0.000 0.454 174 P HA -0.146 nan 4.420 nan 0.000 0.216 174 P C 1.173 178.383 177.300 -0.150 0.000 1.150 174 P CA 1.297 64.210 63.100 -0.311 0.000 0.843 174 P CB -0.086 31.320 31.700 -0.490 0.000 0.787 175 L N -1.795 119.350 121.223 -0.130 0.000 2.141 175 L HA -0.105 4.235 4.340 -0.000 0.000 0.209 175 L C 2.322 179.176 176.870 -0.028 0.000 1.094 175 L CA 1.138 55.943 54.840 -0.059 0.000 0.763 175 L CB -0.681 41.339 42.059 -0.064 0.000 0.908 175 L HN -0.025 nan 8.230 nan 0.000 0.437 176 I N -0.240 120.304 120.570 -0.044 0.000 2.286 176 I HA -0.206 3.963 4.170 -0.000 0.000 0.245 176 I C 2.355 178.462 176.117 -0.018 0.000 1.104 176 I CA 1.085 62.371 61.300 -0.024 0.000 1.397 176 I CB -0.230 37.753 38.000 -0.029 0.000 1.072 176 I HN 0.251 nan 8.210 nan 0.000 0.417 177 E N 0.749 120.927 120.200 -0.037 0.000 2.118 177 E HA -0.265 4.085 4.350 -0.000 0.000 0.195 177 E C 1.807 178.399 176.600 -0.014 0.000 0.992 177 E CA 1.054 57.434 56.400 -0.034 0.000 0.804 177 E CB -0.124 29.542 29.700 -0.057 0.000 0.741 177 E HN 0.582 nan 8.360 nan 0.000 0.458 178 Q N 0.132 119.942 119.800 0.015 0.000 2.403 178 Q HA 0.130 4.469 4.340 -0.000 0.000 0.203 178 Q C 0.128 176.199 176.000 0.120 0.000 0.932 178 Q CA -0.032 55.816 55.803 0.074 0.000 0.945 178 Q CB 0.324 29.167 28.738 0.175 0.000 1.045 178 Q HN 0.222 nan 8.270 nan 0.000 0.511 179 L N 1.288 122.556 121.223 0.075 0.000 2.334 179 L HA 0.239 4.579 4.340 -0.000 0.000 0.277 179 L C 0.164 177.055 176.870 0.034 0.000 1.075 179 L CA -0.396 54.491 54.840 0.078 0.000 0.804 179 L CB 1.025 43.115 42.059 0.052 0.000 1.174 179 L HN -0.035 nan 8.230 nan 0.000 0.438 180 K N 2.457 122.877 120.400 0.034 0.000 2.202 180 K HA 0.312 4.632 4.320 -0.000 0.000 0.264 180 K C -0.356 176.251 176.600 0.012 0.000 1.010 180 K CA -0.774 55.518 56.287 0.008 0.000 0.940 180 K CB 0.857 33.362 32.500 0.008 0.000 0.983 180 K HN 0.319 nan 8.250 nan 0.000 0.475 181 I N 1.915 122.487 120.570 0.003 0.000 2.618 181 I HA -0.049 4.121 4.170 -0.000 0.000 0.284 181 I C 1.488 177.610 176.117 0.009 0.000 1.146 181 I CA 1.142 62.445 61.300 0.004 0.000 1.425 181 I CB -0.198 37.801 38.000 -0.001 0.000 1.383 181 I HN 1.052 nan 8.210 nan 0.000 0.562 182 G N 4.457 113.264 108.800 0.012 0.000 2.175 182 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.244 182 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.244 182 G C 0.579 175.492 174.900 0.021 0.000 0.982 182 G CA -0.010 45.099 45.100 0.015 0.000 0.641 182 G HN 1.018 nan 8.290 nan 0.000 0.527 183 G N -0.262 108.553 108.800 0.025 0.000 2.557 183 G HA2 0.739 4.698 3.960 -0.000 0.000 0.292 183 G HA3 0.739 4.698 3.960 -0.000 0.000 0.292 183 G C -0.115 174.803 174.900 0.030 0.000 1.237 183 G CA 0.098 45.218 45.100 0.034 0.000 0.978 183 G HN 1.135 nan 8.290 nan 0.000 0.498 184 K N -1.581 118.838 120.400 0.032 0.000 2.508 184 K HA 0.656 4.976 4.320 -0.000 0.000 0.260 184 K C -1.925 174.684 176.600 0.015 0.000 0.949 184 K CA -1.014 55.286 56.287 0.023 0.000 0.834 184 K CB 2.205 34.718 32.500 0.023 0.000 1.365 184 K HN 0.449 nan 8.250 nan 0.000 0.437 185 L N 2.734 123.961 121.223 0.005 0.000 2.325 185 L HA 0.498 4.838 4.340 -0.000 0.000 0.281 185 L C -1.473 175.385 176.870 -0.020 0.000 1.004 185 L CA -0.763 54.069 54.840 -0.013 0.000 0.823 185 L CB 1.345 43.395 42.059 -0.016 0.000 1.236 185 L HN 0.657 nan 8.230 nan 0.000 0.415 186 I N 7.143 127.688 120.570 -0.042 0.000 2.330 186 I HA 0.484 4.654 4.170 -0.000 0.000 0.289 186 I C -0.317 175.745 176.117 -0.091 0.000 1.001 186 I CA -0.281 60.985 61.300 -0.057 0.000 1.193 186 I CB 1.030 38.987 38.000 -0.071 0.000 1.345 186 I HN 0.694 nan 8.210 nan 0.000 0.461 187 I N 8.436 128.952 120.570 -0.091 0.000 2.775 187 I HA 0.489 4.659 4.170 -0.000 0.000 0.295 187 I C -2.919 173.115 176.117 -0.138 0.000 1.287 187 I CA -1.953 59.265 61.300 -0.137 0.000 1.029 187 I CB 3.725 41.669 38.000 -0.094 0.000 1.282 187 I HN 0.197 nan 8.210 nan 0.000 0.426 188 P HA 0.369 nan 4.420 nan 0.000 0.293 188 P C -1.391 175.887 177.300 -0.036 0.000 1.300 188 P CA -0.324 62.686 63.100 -0.150 0.000 0.792 188 P CB 1.438 32.932 31.700 -0.343 0.000 0.925 189 V N 3.464 123.396 119.914 0.031 0.000 2.588 189 V HA 0.908 5.028 4.120 -0.000 0.000 0.304 189 V C 0.390 176.555 176.094 0.118 0.000 1.042 189 V CA -0.287 62.041 62.300 0.047 0.000 0.877 189 V CB 1.914 33.743 31.823 0.010 0.000 0.996 189 V HN 0.805 nan 8.190 nan 0.000 0.425 190 G N 1.856 110.758 108.800 0.169 0.000 2.601 190 G HA2 0.441 4.401 3.960 -0.000 0.000 0.291 190 G HA3 0.441 4.401 3.960 -0.000 0.000 0.291 190 G C -0.003 175.093 174.900 0.327 0.000 1.456 190 G CA -0.147 45.109 45.100 0.260 0.000 0.804 190 G HN 0.454 nan 8.290 nan 0.000 0.499 191 S N -0.614 115.280 115.700 0.323 0.000 2.603 191 S HA 0.216 4.685 4.470 -0.000 0.000 0.220 191 S C -0.184 174.602 174.600 0.309 0.000 0.967 191 S CA 0.398 58.762 58.200 0.273 0.000 0.920 191 S CB -0.271 62.990 63.200 0.100 0.000 0.773 191 S HN 0.389 nan 8.310 nan 0.000 0.529 192 Y N 0.186 120.704 120.300 0.364 0.000 2.446 192 Y HA 0.371 4.920 4.550 -0.000 0.000 0.338 192 Y C 1.465 177.365 175.900 -0.000 0.000 1.055 192 Y CA -1.009 57.223 58.100 0.221 0.000 1.101 192 Y CB 0.681 39.349 38.460 0.345 0.000 1.221 192 Y HN 0.115 nan 8.280 nan 0.000 0.460 193 H N 1.721 120.556 119.070 -0.393 0.000 2.457 193 H HA -0.043 4.513 4.556 -0.000 0.000 0.294 193 H C 0.984 176.066 175.328 -0.410 0.000 1.064 193 H CA 1.788 57.363 56.048 -0.788 0.000 1.330 193 H CB 0.475 29.712 29.762 -0.875 0.000 1.395 193 H HN 0.555 nan 8.280 nan 0.000 0.541 194 L N -1.489 119.510 121.223 -0.375 0.000 2.817 194 L HA 0.156 4.496 4.340 -0.000 0.000 0.248 194 L C -0.571 175.661 176.870 -1.065 0.000 1.133 194 L CA -0.178 54.158 54.840 -0.840 0.000 0.935 194 L CB 0.520 41.820 42.059 -1.265 0.000 1.266 194 L HN 0.104 nan 8.230 nan 0.000 0.535 195 W N 0.262 121.644 121.300 0.135 0.000 2.619 195 W HA 0.654 5.314 4.660 -0.000 0.000 0.327 195 W C -0.418 176.206 176.519 0.175 0.000 1.027 195 W CA -0.527 56.866 57.345 0.079 0.000 1.233 195 W CB 1.253 30.637 29.460 -0.127 0.000 1.370 195 W HN -0.192 nan 8.180 nan 0.000 0.453 196 Q N 0.768 120.772 119.800 0.339 0.000 2.882 196 Q HA 0.565 4.905 4.340 -0.000 0.000 0.315 196 Q C -1.326 174.816 176.000 0.236 0.000 1.004 196 Q CA -1.302 54.669 55.803 0.280 0.000 0.777 196 Q CB 1.793 30.672 28.738 0.235 0.000 1.506 196 Q HN 0.354 nan 8.270 nan 0.000 0.489 197 E N 0.406 120.716 120.200 0.183 0.000 2.187 197 E HA 0.467 4.816 4.350 -0.000 0.000 0.268 197 E C -1.753 174.925 176.600 0.129 0.000 0.896 197 E CA -0.758 55.733 56.400 0.151 0.000 0.766 197 E CB 1.115 30.888 29.700 0.121 0.000 1.142 197 E HN 0.478 nan 8.360 nan 0.000 0.408 198 L N 5.948 127.261 121.223 0.150 0.000 2.325 198 L HA 0.357 4.697 4.340 -0.000 0.000 0.284 198 L C -1.367 175.592 176.870 0.149 0.000 1.089 198 L CA 0.206 55.121 54.840 0.126 0.000 0.836 198 L CB -0.013 42.144 42.059 0.164 0.000 1.184 198 L HN 0.619 nan 8.230 nan 0.000 0.444 199 L N 4.869 126.147 121.223 0.092 0.000 2.325 199 L HA 0.515 4.855 4.340 -0.000 0.000 0.278 199 L C 0.002 176.943 176.870 0.118 0.000 1.023 199 L CA -0.549 54.357 54.840 0.109 0.000 0.811 199 L CB 1.671 43.760 42.059 0.050 0.000 1.249 199 L HN 0.589 nan 8.230 nan 0.000 0.431 200 E N 2.763 123.072 120.200 0.182 0.000 2.101 200 E HA 0.350 4.700 4.350 -0.000 0.000 0.260 200 E C -1.536 175.112 176.600 0.081 0.000 0.897 200 E CA -0.577 55.907 56.400 0.140 0.000 0.744 200 E CB 1.512 31.375 29.700 0.271 0.000 1.140 200 E HN 0.356 nan 8.360 nan 0.000 0.419 201 V N 6.088 126.027 119.914 0.042 0.000 2.318 201 V HA 0.331 4.451 4.120 -0.000 0.000 0.271 201 V C 0.190 176.297 176.094 0.022 0.000 1.030 201 V CA -0.559 61.756 62.300 0.025 0.000 0.844 201 V CB 0.676 32.504 31.823 0.009 0.000 1.015 201 V HN 0.602 nan 8.190 nan 0.000 0.460 202 R N 3.493 124.008 120.500 0.025 0.000 2.254 202 R HA 0.381 4.721 4.340 -0.000 0.000 0.318 202 R C 0.027 176.336 176.300 0.015 0.000 1.031 202 R CA -0.578 55.536 56.100 0.022 0.000 0.905 202 R CB 1.469 31.784 30.300 0.025 0.000 1.050 202 R HN 0.516 nan 8.270 nan 0.000 0.456 203 K N 3.253 123.661 120.400 0.014 0.000 2.231 203 K HA 0.066 4.385 4.320 -0.000 0.000 0.255 203 K C -0.280 176.326 176.600 0.010 0.000 1.108 203 K CA -0.185 56.108 56.287 0.010 0.000 0.997 203 K CB 0.415 32.921 32.500 0.010 0.000 1.549 203 K HN 0.644 nan 8.250 nan 0.000 0.419 204 T N -0.008 114.551 114.554 0.008 0.000 2.902 204 T HA 0.245 4.595 4.350 -0.000 0.000 0.280 204 T C 0.983 175.685 174.700 0.004 0.000 0.992 204 T CA -0.751 61.354 62.100 0.007 0.000 1.015 204 T CB 1.282 70.155 68.868 0.008 0.000 1.044 204 T HN 0.283 nan 8.240 nan 0.000 0.520 205 K N 0.355 120.757 120.400 0.004 0.000 2.281 205 K HA -0.016 4.304 4.320 -0.000 0.000 0.203 205 K C 1.065 177.666 176.600 0.001 0.000 1.046 205 K CA 1.205 57.493 56.287 0.001 0.000 0.938 205 K CB -0.141 32.360 32.500 0.001 0.000 0.737 205 K HN 0.592 nan 8.250 nan 0.000 0.458 206 D N -0.193 120.208 120.400 0.002 0.000 2.388 206 D HA 0.207 4.847 4.640 -0.000 0.000 0.221 206 D C 0.555 176.856 176.300 0.001 0.000 1.133 206 D CA 0.542 54.542 54.000 0.001 0.000 0.831 206 D CB 0.457 41.258 40.800 0.002 0.000 0.962 206 D HN 0.227 nan 8.370 nan 0.000 0.502 207 G N 0.867 109.668 108.800 0.001 0.000 2.498 207 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.651 207 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.651 207 G C -0.614 174.287 174.900 0.002 0.000 1.284 207 G CA -1.024 44.076 45.100 0.001 0.000 0.950 207 G HN 0.147 nan 8.290 nan 0.000 0.511 208 I N 1.346 121.916 120.570 0.002 0.000 2.452 208 I HA 0.254 4.423 4.170 -0.000 0.000 0.287 208 I C 0.186 176.305 176.117 0.004 0.000 1.079 208 I CA -0.039 61.263 61.300 0.003 0.000 1.387 208 I CB 0.815 38.815 38.000 0.001 0.000 1.404 208 I HN 0.173 nan 8.210 nan 0.000 0.522 209 K N 8.137 128.542 120.400 0.008 0.000 2.292 209 K HA 0.639 4.959 4.320 -0.000 0.000 0.257 209 K C -0.774 175.834 176.600 0.012 0.000 0.940 209 K CA -0.551 55.741 56.287 0.008 0.000 0.811 209 K CB 2.512 35.018 32.500 0.010 0.000 1.120 209 K HN 0.481 nan 8.250 nan 0.000 0.428 210 I N 2.253 122.828 120.570 0.008 0.000 2.465 210 I HA 0.339 4.509 4.170 -0.000 0.000 0.291 210 I C -0.216 175.899 176.117 -0.003 0.000 1.014 210 I CA -0.800 60.507 61.300 0.012 0.000 1.093 210 I CB 1.879 39.885 38.000 0.010 0.000 1.267 210 I HN 0.194 nan 8.210 nan 0.000 0.431 211 K N 5.240 125.639 120.400 -0.002 0.000 2.358 211 K HA 0.430 4.750 4.320 -0.000 0.000 0.260 211 K C -0.912 175.614 176.600 -0.124 0.000 0.956 211 K CA -0.595 55.639 56.287 -0.088 0.000 0.834 211 K CB 1.650 34.083 32.500 -0.111 0.000 1.102 211 K HN 0.546 nan 8.250 nan 0.000 0.431 212 N N 2.108 120.720 118.700 -0.147 0.000 2.444 212 N HA 0.114 4.854 4.740 -0.000 0.000 0.271 212 N C -0.146 175.250 175.510 -0.189 0.000 1.069 212 N CA -0.435 52.567 53.050 -0.079 0.000 0.965 212 N CB 0.788 39.261 38.487 -0.023 0.000 1.092 212 N HN 0.487 nan 8.380 nan 0.000 0.476 213 H N 1.810 120.907 119.070 0.046 0.000 2.507 213 H HA 0.194 4.750 4.556 -0.000 0.000 0.294 213 H C 1.109 176.480 175.328 0.071 0.000 1.064 213 H CA 0.076 56.157 56.048 0.055 0.000 1.138 213 H CB 0.428 30.223 29.762 0.055 0.000 1.515 213 H HN 0.912 nan 8.280 nan 0.000 0.547 214 G N -0.095 108.786 108.800 0.135 0.000 2.661 214 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.685 214 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.685 214 G C 0.207 175.196 174.900 0.149 0.000 1.298 214 G CA -0.629 44.546 45.100 0.126 0.000 0.855 214 G HN 0.490 nan 8.290 nan 0.000 0.560 215 G N -1.148 107.734 108.800 0.137 0.000 2.483 215 G HA2 0.792 4.752 3.960 -0.000 0.000 0.248 215 G HA3 0.792 4.752 3.960 -0.000 0.000 0.248 215 G C 0.469 175.489 174.900 0.199 0.000 1.248 215 G CA 0.931 46.128 45.100 0.162 0.000 0.838 215 G HN 2.182 nan 8.290 nan 0.000 0.566 216 V N -1.677 118.389 119.914 0.253 0.000 3.202 216 V HA 0.934 5.054 4.120 -0.000 0.000 0.306 216 V C -0.368 175.907 176.094 0.303 0.000 1.283 216 V CA -0.991 61.480 62.300 0.285 0.000 1.065 216 V CB 1.580 33.685 31.823 0.470 0.000 1.079 216 V HN 1.651 nan 8.190 nan 0.000 0.448 217 A N 1.324 124.237 122.820 0.155 0.000 2.522 217 A HA 0.901 5.221 4.320 -0.000 0.000 0.285 217 A C -1.385 176.089 177.584 -0.184 0.000 1.198 217 A CA -0.215 51.861 52.037 0.066 0.000 0.742 217 A CB 0.370 19.456 19.000 0.143 0.000 1.176 217 A HN 0.803 nan 8.150 nan 0.000 0.444 218 F N 1.078 120.978 119.950 -0.082 0.000 2.579 218 F HA 0.596 5.123 4.527 -0.000 0.000 0.324 218 F C 0.694 176.418 175.800 -0.125 0.000 1.058 218 F CA -0.784 57.173 58.000 -0.071 0.000 0.944 218 F CB 1.982 40.974 39.000 -0.013 0.000 1.245 218 F HN 0.522 nan 8.300 nan 0.000 0.477 219 V N 0.563 120.539 119.914 0.103 0.000 3.096 219 V HA 0.354 4.474 4.120 -0.000 0.000 0.306 219 V C -2.411 173.724 176.094 0.068 0.000 1.088 219 V CA -1.540 60.768 62.300 0.013 0.000 1.129 219 V CB 0.004 31.838 31.823 0.018 0.000 1.014 219 V HN 0.556 nan 8.190 nan 0.000 0.486 220 P HA 0.227 nan 4.420 nan 0.000 0.275 220 P C -0.732 176.682 177.300 0.189 0.000 1.228 220 P CA -0.464 62.698 63.100 0.102 0.000 0.786 220 P CB 1.265 32.934 31.700 -0.050 0.000 0.927 221 L N 4.485 125.884 121.223 0.294 0.000 2.295 221 L HA 0.259 4.599 4.340 -0.000 0.000 0.288 221 L C -0.396 176.630 176.870 0.259 0.000 1.079 221 L CA -0.124 54.836 54.840 0.199 0.000 0.830 221 L CB -0.575 41.555 42.059 0.119 0.000 1.200 221 L HN 0.171 nan 8.230 nan 0.000 0.438 222 I N 5.741 126.423 120.570 0.187 0.000 2.321 222 I HA 0.759 4.929 4.170 -0.000 0.000 0.291 222 I C 0.719 176.910 176.117 0.123 0.000 0.998 222 I CA -0.210 61.201 61.300 0.184 0.000 1.227 222 I CB 0.248 38.336 38.000 0.146 0.000 1.368 222 I HN 0.750 nan 8.210 nan 0.000 0.466 223 G N 4.703 113.568 108.800 0.109 0.000 2.320 223 G HA2 0.105 4.065 3.960 -0.000 0.000 0.296 223 G HA3 0.105 4.065 3.960 -0.000 0.000 0.296 223 G C 0.239 175.163 174.900 0.041 0.000 1.306 223 G CA -0.437 44.712 45.100 0.080 0.000 0.836 223 G HN 0.491 nan 8.290 nan 0.000 0.517 224 E N -1.281 118.940 120.200 0.035 0.000 2.118 224 E HA -0.133 4.217 4.350 -0.000 0.000 0.195 224 E C 0.745 177.170 176.600 -0.292 0.000 0.992 224 E CA 1.522 57.860 56.400 -0.104 0.000 0.804 224 E CB -0.082 29.583 29.700 -0.059 0.000 0.741 224 E HN 0.453 nan 8.360 nan 0.000 0.458 225 Y N -1.092 119.188 120.300 -0.035 0.000 2.681 225 Y HA 0.355 4.905 4.550 -0.001 0.000 0.267 225 Y C 0.727 176.557 175.900 -0.116 0.000 1.166 225 Y CA -0.092 57.967 58.100 -0.069 0.000 1.209 225 Y CB 1.266 39.694 38.460 -0.053 0.000 1.161 225 Y HN 0.045 nan 8.280 nan 0.000 0.534 226 G N -1.363 107.422 108.800 -0.025 0.000 3.264 226 G HA2 0.293 4.253 3.960 -0.000 0.000 0.168 226 G HA3 0.293 4.253 3.960 -0.000 0.000 0.168 226 G C -1.430 173.351 174.900 -0.199 0.000 1.145 226 G CA -0.799 44.228 45.100 -0.123 0.000 0.855 226 G HN 0.128 nan 8.290 nan 0.000 0.629 227 W N 1.516 122.790 121.300 -0.043 0.000 2.251 227 W HA 0.540 5.200 4.660 -0.000 0.000 0.329 227 W C 0.918 177.442 176.519 0.009 0.000 1.234 227 W CA -0.509 56.803 57.345 -0.056 0.000 1.228 227 W CB 0.928 30.327 29.460 -0.102 0.000 1.135 227 W HN 0.198 nan 8.180 nan 0.000 0.576 228 K N 0.000 120.575 120.400 0.292 0.000 2.780 228 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 228 K CA 0.000 56.393 56.287 0.176 0.000 0.838 228 K CB 0.000 32.581 32.500 0.135 0.000 1.064 228 K HN 0.000 nan 8.250 nan 0.000 0.543