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 1vhm_1_B DATA FIRST_RESID 19 DATA SEQUENCE MNKTEFYADL NRDFNALMAG ETSFLATLAN TSALLYERLT DINWAGFYLL DATA SEQUENCE EDDTLVLGPF QGKIAcVRIP VGRGVCGTAV ARNQVQRIED VHVFDGHIAc DATA SEQUENCE DAASNSEIVL PLVVKNQIIG VLDIDSTVFG RFTDEDEQGL RQLVAQLEKV DATA SEQUENCE LATTDYKKFF 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 19 M HA 0.000 nan 4.480 nan 0.000 0.227 19 M C 0.000 176.324 176.300 0.041 0.000 1.140 19 M CA 0.000 55.326 55.300 0.043 0.000 0.988 19 M CB 0.000 32.625 32.600 0.041 0.000 1.302 20 N N 0.749 119.483 118.700 0.057 0.000 2.482 20 N HA 0.533 5.274 4.740 0.001 0.000 0.279 20 N C 0.134 175.706 175.510 0.103 0.000 1.182 20 N CA -0.978 52.106 53.050 0.058 0.000 0.969 20 N CB 1.317 39.839 38.487 0.057 0.000 1.201 20 N HN 0.522 nan 8.380 nan 0.000 0.523 21 K N -0.501 119.961 120.400 0.103 0.000 2.097 21 K HA -0.126 4.195 4.320 0.001 0.000 0.206 21 K C 1.407 178.200 176.600 0.321 0.000 1.049 21 K CA 1.825 58.230 56.287 0.196 0.000 0.933 21 K CB -0.393 32.226 32.500 0.198 0.000 0.717 21 K HN 0.608 nan 8.250 nan 0.000 0.442 22 T N 1.096 115.781 114.554 0.219 0.000 2.684 22 T HA -0.207 4.144 4.350 0.001 0.000 0.267 22 T C 2.321 177.129 174.700 0.179 0.000 1.036 22 T CA 2.076 64.295 62.100 0.199 0.000 1.148 22 T CB -0.392 68.547 68.868 0.117 0.000 0.863 22 T HN 0.580 nan 8.240 nan 0.000 0.436 23 E N 1.008 121.288 120.200 0.134 0.000 2.077 23 E HA -0.102 4.248 4.350 0.001 0.000 0.193 23 E C 1.719 178.362 176.600 0.072 0.000 0.989 23 E CA 1.293 57.747 56.400 0.089 0.000 0.800 23 E CB -1.191 28.551 29.700 0.071 0.000 0.746 23 E HN 0.597 nan 8.360 nan 0.000 0.452 24 F N 0.366 120.289 119.950 -0.044 0.000 2.065 24 F HA -0.196 4.332 4.527 0.001 0.000 0.298 24 F C 2.276 177.959 175.800 -0.195 0.000 1.112 24 F CA 2.174 60.074 58.000 -0.167 0.000 1.212 24 F CB -0.447 38.368 39.000 -0.308 0.000 0.975 24 F HN 0.260 nan 8.300 nan 0.000 0.476 25 Y N 0.188 120.539 120.300 0.085 0.000 2.293 25 Y HA -0.064 4.487 4.550 0.001 0.000 0.291 25 Y C 2.561 178.419 175.900 -0.069 0.000 1.137 25 Y CA 1.106 59.203 58.100 -0.006 0.000 1.202 25 Y CB -1.281 37.255 38.460 0.128 0.000 0.990 25 Y HN 0.188 nan 8.280 nan 0.000 0.537 26 A N 0.209 123.082 122.820 0.087 0.000 1.930 26 A HA -0.175 4.145 4.320 0.001 0.000 0.217 26 A C 2.012 179.583 177.584 -0.021 0.000 1.175 26 A CA 2.043 54.105 52.037 0.043 0.000 0.627 26 A CB -1.444 17.581 19.000 0.042 0.000 0.815 26 A HN 0.505 nan 8.150 nan 0.000 0.443 27 D N -0.224 120.118 120.400 -0.097 0.000 2.097 27 D HA -0.042 4.598 4.640 0.001 0.000 0.197 27 D C 1.974 178.163 176.300 -0.184 0.000 0.984 27 D CA 1.580 55.494 54.000 -0.143 0.000 0.826 27 D CB -0.527 40.156 40.800 -0.194 0.000 0.973 27 D HN 0.344 nan 8.370 nan 0.000 0.460 28 L N 0.973 121.996 121.223 -0.334 0.000 2.046 28 L HA -0.122 4.219 4.340 0.001 0.000 0.208 28 L C 1.985 178.840 176.870 -0.025 0.000 1.077 28 L CA 1.905 56.586 54.840 -0.266 0.000 0.747 28 L CB -0.492 41.307 42.059 -0.433 0.000 0.896 28 L HN 0.207 nan 8.230 nan 0.000 0.432 29 N N -0.857 117.855 118.700 0.021 0.000 2.120 29 N HA -0.188 4.553 4.740 0.001 0.000 0.188 29 N C 2.106 177.693 175.510 0.129 0.000 1.024 29 N CA 1.280 54.388 53.050 0.096 0.000 0.852 29 N CB -0.183 38.346 38.487 0.070 0.000 1.003 29 N HN 0.214 nan 8.380 nan 0.000 0.424 30 R N 1.193 121.728 120.500 0.058 0.000 2.081 30 R HA -0.067 4.274 4.340 0.001 0.000 0.235 30 R C 1.298 177.625 176.300 0.045 0.000 1.131 30 R CA 1.455 57.583 56.100 0.046 0.000 0.960 30 R CB -0.799 29.508 30.300 0.012 0.000 0.856 30 R HN 0.338 nan 8.270 nan 0.000 0.436 31 D N -0.603 119.815 120.400 0.031 0.000 2.144 31 D HA -0.080 4.560 4.640 0.001 0.000 0.200 31 D C 1.605 177.939 176.300 0.056 0.000 0.978 31 D CA 1.407 55.419 54.000 0.020 0.000 0.833 31 D CB -0.484 40.311 40.800 -0.009 0.000 0.961 31 D HN 0.409 nan 8.370 nan 0.000 0.470 32 F N 1.881 121.817 119.950 -0.022 0.000 2.095 32 F HA -0.227 4.301 4.527 0.001 0.000 0.298 32 F C 2.024 177.822 175.800 -0.002 0.000 1.104 32 F CA 1.532 59.530 58.000 -0.004 0.000 1.232 32 F CB -0.190 38.818 39.000 0.013 0.000 0.987 32 F HN -0.102 nan 8.300 nan 0.000 0.475 33 N N 0.846 119.603 118.700 0.096 0.000 2.069 33 N HA -0.243 4.498 4.740 0.001 0.000 0.191 33 N C 1.969 177.415 175.510 -0.107 0.000 1.031 33 N CA 1.599 54.643 53.050 -0.011 0.000 0.852 33 N CB -0.346 38.185 38.487 0.074 0.000 1.018 33 N HN 0.435 nan 8.380 nan 0.000 0.423 34 A N 1.267 124.046 122.820 -0.069 0.000 1.902 34 A HA -0.112 4.208 4.320 0.001 0.000 0.217 34 A C 2.239 179.755 177.584 -0.114 0.000 1.181 34 A CA 1.031 53.025 52.037 -0.071 0.000 0.623 34 A CB -0.750 18.224 19.000 -0.043 0.000 0.818 34 A HN 0.390 nan 8.150 nan 0.000 0.443 35 L N -1.449 119.680 121.223 -0.157 0.000 2.056 35 L HA -0.030 4.311 4.340 0.001 0.000 0.207 35 L C 2.081 178.797 176.870 -0.256 0.000 1.078 35 L CA 1.871 56.601 54.840 -0.183 0.000 0.749 35 L CB -0.263 41.694 42.059 -0.170 0.000 0.901 35 L HN 0.286 nan 8.230 nan 0.000 0.433 36 M N -0.636 118.707 119.600 -0.429 0.000 2.461 36 M HA 0.325 4.806 4.480 0.001 0.000 0.255 36 M C 1.014 177.164 176.300 -0.249 0.000 1.137 36 M CA 0.317 55.366 55.300 -0.418 0.000 1.086 36 M CB -1.070 31.040 32.600 -0.817 0.000 1.356 36 M HN 0.207 nan 8.290 nan 0.000 0.487 37 A N 1.027 123.728 122.820 -0.198 0.000 2.561 37 A HA 0.379 4.700 4.320 0.001 0.000 0.251 37 A C 1.449 178.991 177.584 -0.071 0.000 1.062 37 A CA 1.075 53.052 52.037 -0.101 0.000 0.761 37 A CB -0.882 18.077 19.000 -0.069 0.000 0.986 37 A HN 0.904 nan 8.150 nan 0.000 0.510 38 G N 1.479 110.253 108.800 -0.044 0.000 2.136 38 G HA2 -0.186 3.775 3.960 0.001 0.000 0.242 38 G HA3 -0.186 3.775 3.960 0.001 0.000 0.242 38 G C 0.034 174.920 174.900 -0.023 0.000 0.989 38 G CA 0.464 45.549 45.100 -0.025 0.000 0.682 38 G HN 1.120 nan 8.290 nan 0.000 0.522 39 E N 0.712 120.890 120.200 -0.036 0.000 2.354 39 E HA 0.586 4.936 4.350 0.001 0.000 0.269 39 E C 1.658 178.264 176.600 0.011 0.000 1.036 39 E CA 0.478 56.862 56.400 -0.027 0.000 0.876 39 E CB 0.800 30.467 29.700 -0.056 0.000 1.009 39 E HN 0.438 nan 8.360 nan 0.000 0.416 40 T N -0.296 114.272 114.554 0.023 0.000 2.990 40 T HA 0.136 4.487 4.350 0.001 0.000 0.249 40 T C 0.834 175.582 174.700 0.081 0.000 1.039 40 T CA 0.108 62.240 62.100 0.053 0.000 1.036 40 T CB 0.080 68.973 68.868 0.041 0.000 0.994 40 T HN 0.224 nan 8.240 nan 0.000 0.489 41 S N 0.893 116.627 115.700 0.057 0.000 2.448 41 S HA 0.351 4.822 4.470 0.001 0.000 0.279 41 S C 0.615 175.279 174.600 0.108 0.000 1.195 41 S CA -0.945 57.301 58.200 0.077 0.000 1.051 41 S CB -0.179 63.037 63.200 0.027 0.000 0.948 41 S HN 0.381 nan 8.310 nan 0.000 0.493 42 F N 5.640 125.602 119.950 0.019 0.000 2.102 42 F HA -0.093 4.435 4.527 0.001 0.000 0.298 42 F C 1.572 177.331 175.800 -0.070 0.000 1.105 42 F CA 1.388 59.393 58.000 0.008 0.000 1.239 42 F CB -0.193 38.857 39.000 0.084 0.000 0.991 42 F HN 0.634 nan 8.300 nan 0.000 0.474 43 L N 1.045 122.188 121.223 -0.133 0.000 1.989 43 L HA -0.174 4.167 4.340 0.001 0.000 0.211 43 L C 2.688 179.405 176.870 -0.256 0.000 1.071 43 L CA 2.168 56.843 54.840 -0.276 0.000 0.749 43 L CB -1.461 40.545 42.059 -0.088 0.000 0.890 43 L HN 0.249 nan 8.230 nan 0.000 0.431 44 A N -2.117 120.618 122.820 -0.141 0.000 1.940 44 A HA -0.227 4.094 4.320 0.001 0.000 0.219 44 A C 2.269 179.772 177.584 -0.135 0.000 1.176 44 A CA 2.326 54.295 52.037 -0.115 0.000 0.631 44 A CB -1.088 17.872 19.000 -0.067 0.000 0.814 44 A HN 0.513 nan 8.150 nan 0.000 0.446 45 T N 0.491 114.948 114.554 -0.162 0.000 2.746 45 T HA -0.070 4.280 4.350 0.001 0.000 0.267 45 T C 1.795 176.376 174.700 -0.199 0.000 1.039 45 T CA 1.507 63.517 62.100 -0.150 0.000 1.142 45 T CB -0.363 68.429 68.868 -0.127 0.000 0.866 45 T HN 0.402 nan 8.240 nan 0.000 0.444 46 L N 0.696 121.663 121.223 -0.427 0.000 2.056 46 L HA 0.008 4.348 4.340 0.001 0.000 0.207 46 L C 3.086 179.887 176.870 -0.115 0.000 1.078 46 L CA 1.048 55.571 54.840 -0.529 0.000 0.749 46 L CB -0.762 40.717 42.059 -0.967 0.000 0.901 46 L HN 0.224 nan 8.230 nan 0.000 0.433 47 A N 0.504 123.234 122.820 -0.150 0.000 1.858 47 A HA -0.217 4.104 4.320 0.001 0.000 0.216 47 A C 2.096 179.656 177.584 -0.040 0.000 1.190 47 A CA 1.989 53.972 52.037 -0.090 0.000 0.617 47 A CB -0.618 18.308 19.000 -0.123 0.000 0.827 47 A HN 0.392 nan 8.150 nan 0.000 0.443 48 N N -0.405 118.272 118.700 -0.038 0.000 2.223 48 N HA -0.092 4.648 4.740 0.001 0.000 0.185 48 N C 1.711 177.262 175.510 0.069 0.000 1.016 48 N CA 1.773 54.820 53.050 -0.006 0.000 0.863 48 N CB -0.671 37.798 38.487 -0.030 0.000 0.983 48 N HN 0.510 nan 8.380 nan 0.000 0.429 49 T N 0.035 114.673 114.554 0.140 0.000 2.788 49 T HA -0.130 4.221 4.350 0.001 0.000 0.268 49 T C 2.144 176.975 174.700 0.219 0.000 1.044 49 T CA 1.584 63.852 62.100 0.278 0.000 1.139 49 T CB -0.311 68.812 68.868 0.426 0.000 0.867 49 T HN 0.456 nan 8.240 nan 0.000 0.454 50 S N 1.878 117.695 115.700 0.194 0.000 2.368 50 S HA 0.011 4.482 4.470 0.001 0.000 0.224 50 S C 2.421 177.028 174.600 0.011 0.000 1.029 50 S CA 1.020 59.243 58.200 0.038 0.000 0.988 50 S CB -0.561 62.618 63.200 -0.035 0.000 0.838 50 S HN 0.471 nan 8.310 nan 0.000 0.462 51 A N 1.553 124.377 122.820 0.008 0.000 1.930 51 A HA 0.150 4.470 4.320 0.001 0.000 0.217 51 A C 2.231 179.869 177.584 0.089 0.000 1.175 51 A CA 1.417 53.467 52.037 0.022 0.000 0.627 51 A CB -0.839 18.151 19.000 -0.016 0.000 0.815 51 A HN 0.588 nan 8.150 nan 0.000 0.443 52 L N -0.119 121.162 121.223 0.097 0.000 1.994 52 L HA -0.106 4.234 4.340 0.001 0.000 0.208 52 L C 2.303 179.250 176.870 0.128 0.000 1.071 52 L CA 1.774 56.680 54.840 0.110 0.000 0.745 52 L CB -0.523 41.622 42.059 0.143 0.000 0.892 52 L HN 0.391 nan 8.230 nan 0.000 0.431 53 L N -1.563 119.745 121.223 0.143 0.000 2.013 53 L HA -0.291 4.050 4.340 0.001 0.000 0.212 53 L C 2.568 179.540 176.870 0.171 0.000 1.073 53 L CA 1.907 56.840 54.840 0.155 0.000 0.753 53 L CB -0.954 41.179 42.059 0.123 0.000 0.890 53 L HN 0.341 nan 8.230 nan 0.000 0.432 54 Y N 0.567 120.880 120.300 0.021 0.000 2.274 54 Y HA -0.273 4.278 4.550 0.001 0.000 0.290 54 Y C 2.656 178.567 175.900 0.020 0.000 1.145 54 Y CA 1.954 60.057 58.100 0.006 0.000 1.203 54 Y CB -0.013 38.418 38.460 -0.049 0.000 0.984 54 Y HN 0.282 nan 8.280 nan 0.000 0.533 55 E N -0.705 119.559 120.200 0.107 0.000 2.112 55 E HA -0.174 4.177 4.350 0.001 0.000 0.190 55 E C 2.224 178.837 176.600 0.022 0.000 0.979 55 E CA 0.696 57.120 56.400 0.039 0.000 0.814 55 E CB -0.043 29.698 29.700 0.069 0.000 0.762 55 E HN 0.197 nan 8.360 nan 0.000 0.460 56 R N -0.068 120.479 120.500 0.078 0.000 2.066 56 R HA 0.156 4.497 4.340 0.001 0.000 0.224 56 R C 0.093 176.537 176.300 0.239 0.000 1.122 56 R CA 0.432 56.628 56.100 0.159 0.000 0.974 56 R CB -0.285 30.096 30.300 0.134 0.000 0.871 56 R HN 0.101 nan 8.270 nan 0.000 0.435 57 L N 1.831 123.154 121.223 0.167 0.000 2.360 57 L HA 0.158 4.499 4.340 0.001 0.000 0.276 57 L C 0.131 176.922 176.870 -0.131 0.000 1.121 57 L CA 0.383 55.223 54.840 0.000 0.000 0.845 57 L CB 1.133 43.240 42.059 0.079 0.000 1.143 57 L HN 0.287 nan 8.230 nan 0.000 0.452 58 T N -0.453 113.958 114.554 -0.239 0.000 2.828 58 T HA 0.175 4.526 4.350 0.001 0.000 0.290 58 T C 0.018 174.603 174.700 -0.192 0.000 1.019 58 T CA -0.770 61.209 62.100 -0.202 0.000 1.031 58 T CB 0.438 69.183 68.868 -0.205 0.000 1.001 58 T HN 0.645 nan 8.240 nan 0.000 0.531 59 D N 0.445 120.747 120.400 -0.164 0.000 2.704 59 D HA -0.158 4.483 4.640 0.001 0.000 0.232 59 D C -0.068 176.149 176.300 -0.138 0.000 1.183 59 D CA 0.817 54.727 54.000 -0.148 0.000 0.647 59 D CB -1.456 39.246 40.800 -0.164 0.000 1.013 59 D HN 0.803 nan 8.370 nan 0.000 0.415 60 I N -2.658 117.854 120.570 -0.098 0.000 2.828 60 I HA 0.455 4.626 4.170 0.001 0.000 0.302 60 I C 0.760 176.914 176.117 0.062 0.000 1.101 60 I CA -0.999 60.312 61.300 0.020 0.000 1.031 60 I CB 2.043 40.114 38.000 0.119 0.000 1.231 60 I HN -0.196 nan 8.210 nan 0.000 0.427 61 N N 2.768 121.595 118.700 0.212 0.000 2.170 61 N HA 0.151 4.892 4.740 0.001 0.000 0.222 61 N C -1.140 174.701 175.510 0.551 0.000 1.218 61 N CA -0.147 53.091 53.050 0.312 0.000 0.889 61 N CB 0.571 39.184 38.487 0.211 0.000 1.083 61 N HN 0.905 nan 8.380 nan 0.000 0.520 62 W N 0.383 121.867 121.300 0.306 0.000 3.953 62 W HA 0.599 5.260 4.660 0.001 0.000 0.286 62 W C -2.032 174.608 176.519 0.201 0.000 1.256 62 W CA -0.325 57.164 57.345 0.240 0.000 1.244 62 W CB 1.258 30.786 29.460 0.113 0.000 1.262 62 W HN 0.153 nan 8.180 nan 0.000 0.522 63 A N 3.760 126.555 122.820 -0.041 0.000 2.442 63 A HA 0.918 5.239 4.320 0.001 0.000 0.284 63 A C -0.563 176.724 177.584 -0.496 0.000 1.058 63 A CA 0.077 52.076 52.037 -0.063 0.000 0.738 63 A CB 0.963 19.985 19.000 0.036 0.000 1.242 63 A HN 1.326 nan 8.150 nan 0.000 0.421 64 G N 0.316 108.862 108.800 -0.423 0.000 2.548 64 G HA2 0.657 4.618 3.960 0.001 0.000 0.301 64 G HA3 0.657 4.618 3.960 0.001 0.000 0.301 64 G C -1.666 173.023 174.900 -0.352 0.000 1.349 64 G CA -0.546 44.265 45.100 -0.481 0.000 0.792 64 G HN 0.509 nan 8.290 nan 0.000 0.481 65 F N -0.806 119.188 119.950 0.073 0.000 2.561 65 F HA 0.732 5.259 4.527 0.001 0.000 0.321 65 F C -0.782 175.031 175.800 0.023 0.000 1.065 65 F CA -0.654 57.413 58.000 0.112 0.000 0.934 65 F CB 2.357 41.370 39.000 0.022 0.000 1.215 65 F HN 0.323 nan 8.300 nan 0.000 0.471 66 Y N 1.985 122.496 120.300 0.351 0.000 2.409 66 Y HA 0.592 5.143 4.550 0.001 0.000 0.343 66 Y C -0.943 175.127 175.900 0.284 0.000 0.973 66 Y CA -0.971 57.282 58.100 0.255 0.000 1.064 66 Y CB 1.590 40.149 38.460 0.164 0.000 1.207 66 Y HN 0.235 nan 8.280 nan 0.000 0.452 67 L N 3.983 125.440 121.223 0.390 0.000 2.317 67 L HA 0.391 4.732 4.340 0.001 0.000 0.281 67 L C -0.769 176.382 176.870 0.468 0.000 1.024 67 L CA -0.874 54.242 54.840 0.460 0.000 0.810 67 L CB 1.315 43.596 42.059 0.371 0.000 1.240 67 L HN 0.501 nan 8.230 nan 0.000 0.427 68 L N 4.237 125.773 121.223 0.522 0.000 2.361 68 L HA 0.297 4.638 4.340 0.001 0.000 0.278 68 L C -0.224 176.910 176.870 0.439 0.000 1.113 68 L CA 0.542 55.617 54.840 0.392 0.000 0.849 68 L CB 0.049 42.268 42.059 0.267 0.000 1.155 68 L HN 0.608 nan 8.230 nan 0.000 0.452 69 E N 4.799 125.169 120.200 0.282 0.000 2.235 69 E HA 0.322 4.673 4.350 0.001 0.000 0.252 69 E C -0.559 176.123 176.600 0.138 0.000 0.886 69 E CA -0.607 55.917 56.400 0.207 0.000 0.767 69 E CB 0.936 30.725 29.700 0.149 0.000 1.205 69 E HN 0.720 nan 8.360 nan 0.000 0.421 70 D N 1.892 122.366 120.400 0.122 0.000 4.230 70 D HA -0.257 4.384 4.640 0.001 0.000 0.138 70 D C 0.173 176.523 176.300 0.082 0.000 0.772 70 D CA 1.596 55.646 54.000 0.083 0.000 1.136 70 D CB -0.513 40.322 40.800 0.057 0.000 0.547 70 D HN 0.576 nan 8.370 nan 0.000 0.537 71 D N -0.018 120.424 120.400 0.069 0.000 2.670 71 D HA 0.354 4.995 4.640 0.001 0.000 0.255 71 D C -1.127 175.211 176.300 0.065 0.000 1.286 71 D CA 0.191 54.227 54.000 0.061 0.000 0.830 71 D CB 0.404 41.229 40.800 0.043 0.000 1.065 71 D HN 0.106 nan 8.370 nan 0.000 0.486 72 T N -0.079 114.527 114.554 0.088 0.000 2.916 72 T HA 0.385 4.736 4.350 0.001 0.000 0.298 72 T C -0.368 174.414 174.700 0.137 0.000 1.031 72 T CA -0.609 61.546 62.100 0.092 0.000 0.993 72 T CB 1.691 70.611 68.868 0.087 0.000 1.045 72 T HN -0.037 nan 8.240 nan 0.000 0.454 73 L N 3.098 124.397 121.223 0.127 0.000 2.281 73 L HA 0.529 4.870 4.340 0.001 0.000 0.285 73 L C -0.508 176.555 176.870 0.322 0.000 1.074 73 L CA -0.672 54.295 54.840 0.211 0.000 0.817 73 L CB 0.864 42.986 42.059 0.104 0.000 1.168 73 L HN 0.360 nan 8.230 nan 0.000 0.434 74 V N 4.797 124.928 119.914 0.361 0.000 2.417 74 V HA 0.210 4.331 4.120 0.001 0.000 0.291 74 V C 0.129 176.377 176.094 0.256 0.000 1.024 74 V CA -0.871 61.616 62.300 0.313 0.000 0.861 74 V CB 1.853 33.818 31.823 0.236 0.000 0.985 74 V HN 0.471 nan 8.190 nan 0.000 0.436 75 L N 5.331 126.610 121.223 0.094 0.000 2.601 75 L HA 0.420 4.761 4.340 0.001 0.000 0.277 75 L C 0.769 177.589 176.870 -0.083 0.000 1.219 75 L CA 1.378 56.030 54.840 -0.314 0.000 0.915 75 L CB -0.014 41.922 42.059 -0.205 0.000 1.160 75 L HN 0.805 nan 8.230 nan 0.000 0.494 76 G N 4.539 113.291 108.800 -0.080 0.000 3.122 76 G HA2 0.573 4.534 3.960 0.001 0.000 0.180 76 G HA3 0.573 4.534 3.960 0.001 0.000 0.180 76 G C -2.806 172.154 174.900 0.101 0.000 1.279 76 G CA -1.026 44.080 45.100 0.009 0.000 0.987 76 G HN 0.531 nan 8.290 nan 0.000 0.589 77 P HA 0.366 nan 4.420 nan 0.000 0.266 77 P C -0.983 176.345 177.300 0.048 0.000 1.195 77 P CA 0.406 63.500 63.100 -0.010 0.000 0.768 77 P CB 0.275 31.938 31.700 -0.062 0.000 0.838 78 F N -0.730 119.050 119.950 -0.283 0.000 2.719 78 F HA 0.515 5.042 4.527 0.001 0.000 0.309 78 F C -1.428 173.985 175.800 -0.644 0.000 1.138 78 F CA -1.210 56.439 58.000 -0.584 0.000 0.943 78 F CB 0.995 39.382 39.000 -1.023 0.000 1.304 78 F HN 0.049 nan 8.300 nan 0.000 0.445 79 Q N 1.538 120.874 119.800 -0.773 0.000 2.257 79 Q HA 0.792 5.133 4.340 0.001 0.000 0.262 79 Q C 0.161 175.607 176.000 -0.923 0.000 0.997 79 Q CA -0.160 55.072 55.803 -0.952 0.000 0.873 79 Q CB 1.747 29.768 28.738 -1.194 0.000 1.312 79 Q HN 1.390 nan 8.270 nan 0.000 0.450 80 G N 1.036 109.431 108.800 -0.676 0.000 2.343 80 G HA2 -0.097 3.864 3.960 0.001 0.000 0.562 80 G HA3 -0.097 3.864 3.960 0.001 0.000 0.562 80 G C -1.181 173.863 174.900 0.239 0.000 1.269 80 G CA -1.010 44.003 45.100 -0.144 0.000 1.011 80 G HN 0.382 nan 8.290 nan 0.000 0.498 81 K N -0.575 120.078 120.400 0.421 0.000 2.138 81 K HA 0.538 4.859 4.320 0.001 0.000 0.251 81 K C 0.978 177.861 176.600 0.472 0.000 1.015 81 K CA -0.502 56.002 56.287 0.362 0.000 0.917 81 K CB 0.775 33.423 32.500 0.247 0.000 1.021 81 K HN 0.433 nan 8.250 nan 0.000 0.485 82 I N 1.684 122.448 120.570 0.324 0.000 3.017 82 I HA -0.200 3.971 4.170 0.001 0.000 0.310 82 I C 0.335 176.527 176.117 0.125 0.000 1.220 82 I CA 0.524 61.987 61.300 0.271 0.000 1.450 82 I CB 0.255 38.356 38.000 0.169 0.000 1.317 82 I HN 0.608 nan 8.210 nan 0.000 0.570 83 A N 5.634 128.445 122.820 -0.014 0.000 2.430 83 A HA 0.611 4.932 4.320 0.001 0.000 0.300 83 A C -0.376 177.165 177.584 -0.071 0.000 1.124 83 A CA -0.766 51.181 52.037 -0.150 0.000 0.766 83 A CB 1.041 19.823 19.000 -0.363 0.000 1.328 83 A HN 0.963 nan 8.150 nan 0.000 0.424 84 c N 0.697 119.252 118.600 -0.075 0.000 2.634 84 c HA 0.404 4.975 4.570 0.001 0.000 0.417 84 c C 1.513 175.661 174.090 0.096 0.000 1.334 84 c CA -0.067 56.261 56.329 -0.002 0.000 1.829 84 c CB -0.925 41.560 42.510 -0.041 0.000 2.665 84 c HN 0.606 nan 8.230 nan 0.000 0.614 85 V N 2.781 122.756 119.914 0.102 0.000 2.446 85 V HA 0.069 4.189 4.120 0.001 0.000 0.244 85 V C 1.568 177.799 176.094 0.228 0.000 1.039 85 V CA 1.409 63.796 62.300 0.146 0.000 1.045 85 V CB -0.591 31.292 31.823 0.100 0.000 0.681 85 V HN 0.873 nan 8.190 nan 0.000 0.459 86 R N -0.503 120.088 120.500 0.151 0.000 2.562 86 R HA 0.728 5.069 4.340 0.001 0.000 0.298 86 R C -1.317 175.008 176.300 0.041 0.000 0.961 86 R CA -0.357 55.816 56.100 0.122 0.000 0.881 86 R CB 2.143 32.493 30.300 0.083 0.000 1.159 86 R HN 0.201 nan 8.270 nan 0.000 0.450 87 I N 3.704 124.278 120.570 0.008 0.000 2.500 87 I HA 0.295 4.466 4.170 0.001 0.000 0.286 87 I C -2.427 173.676 176.117 -0.023 0.000 1.063 87 I CA -2.413 58.846 61.300 -0.069 0.000 1.062 87 I CB 2.485 40.348 38.000 -0.228 0.000 1.223 87 I HN 0.273 nan 8.210 nan 0.000 0.435 88 P HA 0.055 nan 4.420 nan 0.000 0.268 88 P C -0.154 177.148 177.300 0.004 0.000 1.204 88 P CA -0.130 62.975 63.100 0.009 0.000 0.768 88 P CB 0.555 32.260 31.700 0.009 0.000 0.842 89 V N 3.555 123.481 119.914 0.020 0.000 2.694 89 V HA 0.192 4.313 4.120 0.001 0.000 0.306 89 V C 1.711 177.814 176.094 0.014 0.000 1.054 89 V CA 2.150 64.462 62.300 0.020 0.000 1.161 89 V CB -0.282 31.560 31.823 0.032 0.000 0.916 89 V HN 1.042 nan 8.190 nan 0.000 0.490 90 G N 4.133 112.942 108.800 0.014 0.000 2.217 90 G HA2 -0.182 3.779 3.960 0.001 0.000 0.246 90 G HA3 -0.182 3.779 3.960 0.001 0.000 0.246 90 G C 0.275 175.189 174.900 0.023 0.000 0.990 90 G CA -0.133 44.976 45.100 0.016 0.000 0.627 90 G HN 0.547 nan 8.290 nan 0.000 0.522 91 R N 0.541 121.053 120.500 0.019 0.000 2.732 91 R HA 0.650 4.991 4.340 0.001 0.000 0.278 91 R C 0.902 177.224 176.300 0.038 0.000 0.976 91 R CA 0.300 56.419 56.100 0.032 0.000 0.963 91 R CB 1.043 31.350 30.300 0.011 0.000 1.150 91 R HN 1.538 nan 8.270 nan 0.000 0.478 92 G N 0.102 108.969 108.800 0.112 0.000 2.806 92 G HA2 -0.284 3.677 3.960 0.001 0.000 0.236 92 G HA3 -0.284 3.677 3.960 0.001 0.000 0.236 92 G C 0.749 175.638 174.900 -0.019 0.000 1.387 92 G CA -0.232 44.915 45.100 0.078 0.000 0.884 92 G HN 0.306 nan 8.290 nan 0.000 0.560 93 V N -0.276 119.382 119.914 -0.428 0.000 2.343 93 V HA -0.236 3.885 4.120 0.001 0.000 0.247 93 V C 3.109 179.031 176.094 -0.286 0.000 1.051 93 V CA 2.702 64.632 62.300 -0.617 0.000 1.036 93 V CB -1.000 30.371 31.823 -0.754 0.000 0.654 93 V HN 0.880 nan 8.190 nan 0.000 0.451 94 C N 0.892 120.030 119.300 -0.271 0.000 2.446 94 C HA -0.004 4.456 4.460 0.001 0.000 0.277 94 C C 2.983 177.900 174.990 -0.121 0.000 1.275 94 C CA 0.790 59.680 59.018 -0.215 0.000 1.727 94 C CB -1.615 25.909 27.740 -0.360 0.000 2.010 94 C HN 0.668 nan 8.230 nan 0.000 0.486 95 G N 0.034 108.772 108.800 -0.104 0.000 2.418 95 G HA2 -0.201 3.760 3.960 0.001 0.000 0.217 95 G HA3 -0.201 3.760 3.960 0.001 0.000 0.217 95 G C 1.689 176.592 174.900 0.004 0.000 1.158 95 G CA 1.688 46.766 45.100 -0.037 0.000 0.771 95 G HN 0.501 nan 8.290 nan 0.000 0.545 96 T N 1.569 116.143 114.554 0.033 0.000 2.746 96 T HA 0.030 4.381 4.350 0.001 0.000 0.267 96 T C 2.822 177.545 174.700 0.038 0.000 1.039 96 T CA 1.450 63.596 62.100 0.077 0.000 1.142 96 T CB -0.347 68.654 68.868 0.222 0.000 0.866 96 T HN 0.369 nan 8.240 nan 0.000 0.444 97 A N 0.765 123.587 122.820 0.003 0.000 1.933 97 A HA -0.049 4.272 4.320 0.001 0.000 0.218 97 A C 2.566 180.153 177.584 0.005 0.000 1.175 97 A CA 1.628 53.661 52.037 -0.007 0.000 0.628 97 A CB -1.019 17.959 19.000 -0.037 0.000 0.814 97 A HN 0.383 nan 8.150 nan 0.000 0.444 98 V N -0.685 119.235 119.914 0.009 0.000 2.591 98 V HA 0.019 4.140 4.120 0.001 0.000 0.249 98 V C 2.578 178.684 176.094 0.020 0.000 1.053 98 V CA 2.045 64.358 62.300 0.021 0.000 1.068 98 V CB -0.520 31.325 31.823 0.036 0.000 0.689 98 V HN 0.563 nan 8.190 nan 0.000 0.462 99 A N 0.235 123.066 122.820 0.019 0.000 1.897 99 A HA -0.101 4.220 4.320 0.001 0.000 0.215 99 A C 2.300 179.892 177.584 0.013 0.000 1.181 99 A CA 1.655 53.702 52.037 0.017 0.000 0.620 99 A CB -0.445 18.565 19.000 0.017 0.000 0.821 99 A HN 0.582 nan 8.150 nan 0.000 0.443 100 R N -1.705 118.804 120.500 0.015 0.000 2.246 100 R HA 0.030 4.371 4.340 0.001 0.000 0.199 100 R C 0.425 176.730 176.300 0.008 0.000 0.984 100 R CA 0.458 56.565 56.100 0.012 0.000 1.015 100 R CB 0.030 30.340 30.300 0.017 0.000 0.930 100 R HN 0.530 nan 8.270 nan 0.000 0.475 101 N N 1.428 120.133 118.700 0.008 0.000 2.735 101 N HA -0.207 4.534 4.740 0.001 0.000 0.248 101 N C -1.321 174.189 175.510 0.000 0.000 1.083 101 N CA 0.845 53.898 53.050 0.004 0.000 0.703 101 N CB -0.840 37.648 38.487 0.002 0.000 1.005 101 N HN 0.358 nan 8.380 nan 0.000 0.550 102 Q N -0.950 118.851 119.800 0.001 0.000 2.394 102 Q HA 0.575 4.916 4.340 0.001 0.000 0.273 102 Q C -0.531 175.462 176.000 -0.011 0.000 1.089 102 Q CA -0.893 54.909 55.803 -0.003 0.000 0.812 102 Q CB 2.230 30.971 28.738 0.004 0.000 1.353 102 Q HN 0.092 nan 8.270 nan 0.000 0.438 103 V N 3.382 123.283 119.914 -0.021 0.000 2.617 103 V HA -0.050 4.071 4.120 0.001 0.000 0.304 103 V C -0.286 175.786 176.094 -0.036 0.000 1.040 103 V CA 0.471 62.748 62.300 -0.039 0.000 1.149 103 V CB 0.801 32.597 31.823 -0.045 0.000 0.914 103 V HN 0.644 nan 8.190 nan 0.000 0.487 104 Q N 5.144 124.906 119.800 -0.064 0.000 2.368 104 Q HA 0.414 4.754 4.340 0.001 0.000 0.263 104 Q C -0.297 175.645 176.000 -0.097 0.000 1.009 104 Q CA -0.316 55.449 55.803 -0.063 0.000 0.818 104 Q CB 1.606 30.282 28.738 -0.103 0.000 1.239 104 Q HN 0.645 nan 8.270 nan 0.000 0.464 105 R N 3.896 124.369 120.500 -0.046 0.000 2.275 105 R HA 0.405 4.746 4.340 0.001 0.000 0.326 105 R C -0.750 175.564 176.300 0.023 0.000 0.973 105 R CA -0.360 55.723 56.100 -0.029 0.000 0.854 105 R CB 0.493 30.799 30.300 0.011 0.000 1.156 105 R HN 0.384 nan 8.270 nan 0.000 0.487 106 I N 3.805 124.379 120.570 0.008 0.000 2.339 106 I HA 0.149 4.320 4.170 0.001 0.000 0.290 106 I C 1.188 177.364 176.117 0.100 0.000 0.994 106 I CA -0.346 60.978 61.300 0.041 0.000 1.191 106 I CB 1.557 39.521 38.000 -0.061 0.000 1.343 106 I HN 0.745 nan 8.210 nan 0.000 0.458 107 E N 3.334 123.609 120.200 0.124 0.000 2.107 107 E HA -0.153 4.198 4.350 0.001 0.000 0.191 107 E C -0.293 176.425 176.600 0.196 0.000 0.982 107 E CA 1.188 57.679 56.400 0.152 0.000 0.809 107 E CB 0.486 30.270 29.700 0.139 0.000 0.756 107 E HN 0.686 nan 8.360 nan 0.000 0.459 108 D N -0.731 119.778 120.400 0.181 0.000 2.375 108 D HA 0.011 4.652 4.640 0.001 0.000 0.241 108 D C 0.935 177.296 176.300 0.102 0.000 1.361 108 D CA -0.065 54.071 54.000 0.226 0.000 0.995 108 D CB 1.401 42.418 40.800 0.361 0.000 1.312 108 D HN -0.117 nan 8.370 nan 0.000 0.576 109 V N 2.478 122.332 119.914 -0.100 0.000 2.594 109 V HA -0.163 3.957 4.120 0.001 0.000 0.253 109 V C 1.623 177.652 176.094 -0.109 0.000 1.069 109 V CA 1.340 63.534 62.300 -0.177 0.000 1.082 109 V CB -0.780 30.829 31.823 -0.355 0.000 0.680 109 V HN 0.588 nan 8.190 nan 0.000 0.469 110 H N -0.142 119.000 119.070 0.121 0.000 2.521 110 H HA 0.133 4.690 4.556 0.001 0.000 0.286 110 H C 2.006 177.406 175.328 0.119 0.000 1.034 110 H CA 1.744 57.855 56.048 0.105 0.000 1.278 110 H CB 0.390 30.219 29.762 0.113 0.000 1.386 110 H HN 0.512 nan 8.280 nan 0.000 0.567 111 V N 0.986 121.044 119.914 0.241 0.000 3.319 111 V HA 0.086 4.206 4.120 0.001 0.000 0.317 111 V C -0.212 176.016 176.094 0.223 0.000 1.411 111 V CA -0.394 62.027 62.300 0.201 0.000 1.112 111 V CB -0.806 31.114 31.823 0.163 0.000 1.031 111 V HN 0.049 nan 8.190 nan 0.000 0.448 112 F N 2.521 122.531 119.950 0.100 0.000 2.578 112 F HA 0.366 4.894 4.527 0.001 0.000 0.376 112 F C 0.832 176.691 175.800 0.100 0.000 1.085 112 F CA 0.283 58.326 58.000 0.071 0.000 1.260 112 F CB -0.032 38.982 39.000 0.022 0.000 1.095 112 F HN 0.364 nan 8.300 nan 0.000 0.573 113 D N 3.978 123.982 120.400 -0.661 0.000 2.434 113 D HA 0.417 5.058 4.640 0.001 0.000 0.252 113 D C 1.163 176.912 176.300 -0.918 0.000 1.185 113 D CA 0.274 53.889 54.000 -0.640 0.000 0.886 113 D CB 0.440 40.959 40.800 -0.469 0.000 1.148 113 D HN 1.485 nan 8.370 nan 0.000 0.483 114 G N 1.554 109.932 108.800 -0.703 0.000 2.308 114 G HA2 -0.108 3.853 3.960 0.001 0.000 0.221 114 G HA3 -0.108 3.853 3.960 0.001 0.000 0.221 114 G C 0.599 175.229 174.900 -0.449 0.000 1.032 114 G CA 0.539 45.313 45.100 -0.542 0.000 0.623 114 G HN 1.870 nan 8.290 nan 0.000 0.506 115 H N -0.006 119.026 119.070 -0.064 0.000 4.707 115 H HA -0.105 4.452 4.556 0.001 0.000 0.283 115 H C 1.083 176.537 175.328 0.210 0.000 0.601 115 H CA 0.637 56.748 56.048 0.104 0.000 0.759 115 H CB -1.480 28.309 29.762 0.046 0.000 0.991 115 H HN 1.533 nan 8.280 nan 0.000 0.317 116 I N -1.164 119.614 120.570 0.347 0.000 3.045 116 I HA 0.339 4.510 4.170 0.001 0.000 0.288 116 I C 1.151 177.316 176.117 0.080 0.000 1.238 116 I CA 0.466 61.854 61.300 0.146 0.000 1.396 116 I CB 0.643 38.648 38.000 0.010 0.000 1.355 116 I HN 0.671 nan 8.210 nan 0.000 0.601 117 A N 4.118 126.938 122.820 -0.001 0.000 2.390 117 A HA 0.422 4.743 4.320 0.001 0.000 0.232 117 A C 0.327 177.883 177.584 -0.048 0.000 1.233 117 A CA -0.139 51.890 52.037 -0.013 0.000 0.907 117 A CB -0.421 18.562 19.000 -0.028 0.000 0.967 117 A HN 0.774 nan 8.150 nan 0.000 0.512 118 c N -0.972 117.581 118.600 -0.078 0.000 2.802 118 c HA 0.663 5.234 4.570 0.001 0.000 0.307 118 c C 0.434 174.477 174.090 -0.078 0.000 1.222 118 c CA -0.559 55.714 56.329 -0.093 0.000 1.580 118 c CB 1.183 43.598 42.510 -0.158 0.000 2.119 118 c HN 0.650 nan 8.230 nan 0.000 0.479 119 D N 1.361 121.725 120.400 -0.060 0.000 2.531 119 D HA 0.422 5.062 4.640 0.001 0.000 0.239 119 D C 0.546 176.812 176.300 -0.057 0.000 1.144 119 D CA 0.654 54.630 54.000 -0.040 0.000 0.869 119 D CB 0.502 41.287 40.800 -0.025 0.000 1.160 119 D HN 1.218 nan 8.370 nan 0.000 0.484 120 A N 1.259 124.067 122.820 -0.021 0.000 2.584 120 A HA 0.475 4.795 4.320 0.001 0.000 0.239 120 A C 1.480 179.052 177.584 -0.021 0.000 1.043 120 A CA 0.980 53.012 52.037 -0.009 0.000 0.756 120 A CB 0.103 19.178 19.000 0.126 0.000 0.963 120 A HN 1.796 nan 8.150 nan 0.000 0.511 121 A N 1.572 124.352 122.820 -0.066 0.000 2.010 121 A HA 0.653 4.974 4.320 0.001 0.000 0.193 121 A C 1.353 178.917 177.584 -0.034 0.000 1.659 121 A CA 1.383 53.390 52.037 -0.049 0.000 1.175 121 A CB -0.582 18.361 19.000 -0.096 0.000 1.301 121 A HN 1.739 nan 8.150 nan 0.000 0.448 122 S N -0.516 115.134 115.700 -0.084 0.000 2.801 122 S HA 0.672 5.143 4.470 0.001 0.000 0.312 122 S C 0.507 175.011 174.600 -0.160 0.000 1.112 122 S CA -0.304 57.846 58.200 -0.084 0.000 0.943 122 S CB 0.610 63.774 63.200 -0.061 0.000 1.269 122 S HN 0.079 nan 8.310 nan 0.000 0.558 123 N N -0.462 118.093 118.700 -0.240 0.000 2.564 123 N HA 0.146 4.886 4.740 0.001 0.000 0.202 123 N C 0.065 175.372 175.510 -0.338 0.000 1.052 123 N CA 1.051 53.841 53.050 -0.433 0.000 0.872 123 N CB 0.458 38.352 38.487 -0.988 0.000 1.303 123 N HN 0.721 nan 8.380 nan 0.000 0.440 124 S N -0.452 115.138 115.700 -0.184 0.000 2.566 124 S HA 0.679 5.150 4.470 0.001 0.000 0.298 124 S C -0.635 174.055 174.600 0.150 0.000 1.083 124 S CA -0.665 57.536 58.200 0.002 0.000 0.978 124 S CB 3.172 66.403 63.200 0.051 0.000 1.073 124 S HN 0.145 nan 8.310 nan 0.000 0.491 125 E N 0.498 120.784 120.200 0.145 0.000 2.392 125 E HA 0.606 4.957 4.350 0.001 0.000 0.279 125 E C -2.007 174.418 176.600 -0.292 0.000 0.964 125 E CA -0.802 55.573 56.400 -0.041 0.000 0.777 125 E CB 2.106 31.704 29.700 -0.171 0.000 1.249 125 E HN 0.768 nan 8.360 nan 0.000 0.449 126 I N 3.630 123.810 120.570 -0.650 0.000 2.499 126 I HA 0.445 4.616 4.170 0.001 0.000 0.288 126 I C -1.735 174.156 176.117 -0.377 0.000 1.048 126 I CA -0.802 60.149 61.300 -0.581 0.000 1.062 126 I CB 1.555 39.072 38.000 -0.805 0.000 1.238 126 I HN 0.312 nan 8.210 nan 0.000 0.426 127 V N 7.954 127.719 119.914 -0.249 0.000 2.487 127 V HA 0.495 4.616 4.120 0.001 0.000 0.298 127 V C -0.659 175.366 176.094 -0.115 0.000 1.028 127 V CA -0.513 61.687 62.300 -0.168 0.000 0.860 127 V CB 1.709 33.435 31.823 -0.163 0.000 0.991 127 V HN 0.479 nan 8.190 nan 0.000 0.427 128 L N 7.515 128.692 121.223 -0.077 0.000 2.356 128 L HA 0.612 4.952 4.340 0.001 0.000 0.277 128 L C -2.431 174.442 176.870 0.006 0.000 0.996 128 L CA -1.658 53.156 54.840 -0.044 0.000 0.822 128 L CB 1.934 43.963 42.059 -0.050 0.000 1.256 128 L HN 0.390 nan 8.230 nan 0.000 0.413 129 P HA 0.087 nan 4.420 nan 0.000 0.269 129 P C -0.853 176.471 177.300 0.040 0.000 1.209 129 P CA -0.096 63.021 63.100 0.028 0.000 0.776 129 P CB 0.923 32.630 31.700 0.011 0.000 0.876 130 L N 3.150 124.409 121.223 0.060 0.000 2.294 130 L HA 0.349 4.690 4.340 0.001 0.000 0.283 130 L C -0.850 176.012 176.870 -0.012 0.000 1.015 130 L CA -0.786 54.084 54.840 0.051 0.000 0.831 130 L CB 1.121 43.252 42.059 0.120 0.000 1.217 130 L HN 0.059 nan 8.230 nan 0.000 0.420 131 V N 5.427 125.320 119.914 -0.035 0.000 2.409 131 V HA 0.449 4.569 4.120 0.001 0.000 0.291 131 V C -0.260 175.776 176.094 -0.097 0.000 1.020 131 V CA -0.643 61.618 62.300 -0.064 0.000 0.848 131 V CB 1.817 33.616 31.823 -0.040 0.000 0.990 131 V HN 0.379 nan 8.190 nan 0.000 0.430 132 V N 4.601 124.421 119.914 -0.157 0.000 2.487 132 V HA 0.463 4.583 4.120 0.001 0.000 0.298 132 V C 0.226 176.248 176.094 -0.120 0.000 1.028 132 V CA -1.244 60.929 62.300 -0.212 0.000 0.860 132 V CB 1.429 32.952 31.823 -0.500 0.000 0.991 132 V HN 0.944 nan 8.190 nan 0.000 0.427 133 K N 3.988 124.352 120.400 -0.061 0.000 3.278 133 K HA -0.264 4.057 4.320 0.001 0.000 0.270 133 K C 0.493 177.092 176.600 -0.002 0.000 0.955 133 K CA 0.848 57.134 56.287 -0.001 0.000 0.723 133 K CB -1.317 31.217 32.500 0.058 0.000 1.382 133 K HN 0.965 nan 8.250 nan 0.000 0.461 134 N N -1.065 117.624 118.700 -0.018 0.000 2.778 134 N HA -0.263 4.477 4.740 0.001 0.000 0.249 134 N C -0.223 175.274 175.510 -0.022 0.000 1.069 134 N CA 1.738 54.779 53.050 -0.016 0.000 0.831 134 N CB -0.483 38.001 38.487 -0.005 0.000 1.142 134 N HN 0.730 nan 8.380 nan 0.000 0.573 135 Q N 0.870 120.647 119.800 -0.039 0.000 2.293 135 Q HA 0.503 4.844 4.340 0.001 0.000 0.261 135 Q C -0.638 175.308 176.000 -0.091 0.000 0.960 135 Q CA -0.708 55.063 55.803 -0.053 0.000 0.882 135 Q CB 0.922 29.632 28.738 -0.048 0.000 1.275 135 Q HN 0.296 nan 8.270 nan 0.000 0.445 136 I N 6.299 126.828 120.570 -0.068 0.000 2.505 136 I HA 0.012 4.182 4.170 0.001 0.000 0.287 136 I C 0.901 176.948 176.117 -0.116 0.000 1.104 136 I CA 0.254 61.517 61.300 -0.061 0.000 1.387 136 I CB 0.431 38.422 38.000 -0.016 0.000 1.404 136 I HN 0.704 nan 8.210 nan 0.000 0.528 137 I N 2.637 123.105 120.570 -0.169 0.000 4.082 137 I HA 0.639 4.809 4.170 0.001 0.000 0.337 137 I C 0.727 176.868 176.117 0.039 0.000 1.352 137 I CA -0.166 60.925 61.300 -0.349 0.000 1.097 137 I CB 0.335 37.855 38.000 -0.800 0.000 1.048 137 I HN 0.629 nan 8.210 nan 0.000 0.393 138 G N 1.015 109.884 108.800 0.115 0.000 2.351 138 G HA2 0.420 4.380 3.960 0.001 0.000 0.279 138 G HA3 0.420 4.380 3.960 0.001 0.000 0.279 138 G C -1.455 173.570 174.900 0.207 0.000 1.297 138 G CA -0.039 45.206 45.100 0.241 0.000 0.886 138 G HN 0.594 nan 8.290 nan 0.000 0.493 139 V N -2.522 117.558 119.914 0.277 0.000 3.114 139 V HA 0.893 5.014 4.120 0.001 0.000 0.308 139 V C -1.107 175.155 176.094 0.280 0.000 1.168 139 V CA -1.122 61.307 62.300 0.215 0.000 1.015 139 V CB 1.760 33.658 31.823 0.124 0.000 1.050 139 V HN 1.664 nan 8.190 nan 0.000 0.433 140 L N 2.623 123.927 121.223 0.135 0.000 2.272 140 L HA 0.851 5.191 4.340 0.001 0.000 0.289 140 L C -0.854 175.974 176.870 -0.070 0.000 1.032 140 L CA 0.363 55.149 54.840 -0.089 0.000 0.810 140 L CB 0.985 42.966 42.059 -0.131 0.000 1.205 140 L HN 1.000 nan 8.230 nan 0.000 0.422 141 D N 5.372 125.761 120.400 -0.018 0.000 2.492 141 D HA 0.503 5.143 4.640 0.001 0.000 0.248 141 D C -1.157 175.221 176.300 0.130 0.000 1.101 141 D CA -0.083 53.946 54.000 0.049 0.000 0.840 141 D CB 0.957 41.848 40.800 0.151 0.000 1.209 141 D HN 0.505 nan 8.370 nan 0.000 0.524 142 I N 2.663 123.216 120.570 -0.028 0.000 2.466 142 I HA 0.397 4.568 4.170 0.001 0.000 0.289 142 I C -0.642 175.487 176.117 0.020 0.000 1.026 142 I CA -0.822 60.501 61.300 0.039 0.000 1.078 142 I CB 2.048 40.014 38.000 -0.057 0.000 1.249 142 I HN 0.220 nan 8.210 nan 0.000 0.429 143 D N 3.138 123.718 120.400 0.300 0.000 2.423 143 D HA 0.716 5.357 4.640 0.001 0.000 0.235 143 D C -0.907 175.612 176.300 0.364 0.000 1.011 143 D CA -0.416 53.768 54.000 0.307 0.000 0.963 143 D CB 2.209 43.101 40.800 0.154 0.000 1.349 143 D HN 0.398 nan 8.370 nan 0.000 0.508 144 S N -1.514 114.323 115.700 0.229 0.000 2.579 144 S HA 0.465 4.936 4.470 0.001 0.000 0.272 144 S C 0.366 174.935 174.600 -0.052 0.000 1.141 144 S CA -0.486 57.744 58.200 0.050 0.000 0.843 144 S CB 1.308 64.424 63.200 -0.140 0.000 1.122 144 S HN 0.508 nan 8.310 nan 0.000 0.468 145 T N -0.131 114.376 114.554 -0.077 0.000 3.081 145 T HA 0.240 4.591 4.350 0.001 0.000 0.255 145 T C 0.453 175.023 174.700 -0.216 0.000 1.113 145 T CA 0.205 62.230 62.100 -0.126 0.000 1.082 145 T CB -0.200 68.633 68.868 -0.058 0.000 0.939 145 T HN 0.317 nan 8.240 nan 0.000 0.506 146 V N 2.786 122.592 119.914 -0.181 0.000 2.432 146 V HA 0.367 4.488 4.120 0.001 0.000 0.275 146 V C -0.081 175.922 176.094 -0.152 0.000 1.043 146 V CA -1.153 61.069 62.300 -0.129 0.000 0.925 146 V CB -0.072 31.685 31.823 -0.109 0.000 0.985 146 V HN 0.359 nan 8.190 nan 0.000 0.466 147 F N 2.847 122.788 119.950 -0.015 0.000 2.572 147 F HA 0.407 4.935 4.527 0.001 0.000 0.370 147 F C 1.553 177.342 175.800 -0.019 0.000 1.103 147 F CA 1.182 59.185 58.000 0.005 0.000 1.286 147 F CB 0.350 39.365 39.000 0.024 0.000 1.105 147 F HN 0.774 nan 8.300 nan 0.000 0.583 148 G N 2.556 111.454 108.800 0.163 0.000 2.341 148 G HA2 -0.410 3.551 3.960 0.001 0.000 0.292 148 G HA3 -0.410 3.551 3.960 0.001 0.000 0.292 148 G C 1.311 176.202 174.900 -0.016 0.000 1.021 148 G CA 0.692 45.848 45.100 0.093 0.000 0.905 148 G HN 0.745 nan 8.290 nan 0.000 0.508 149 R N -0.413 119.994 120.500 -0.155 0.000 2.096 149 R HA 0.063 4.404 4.340 0.001 0.000 0.235 149 R C 0.794 176.787 176.300 -0.510 0.000 1.127 149 R CA 1.105 56.946 56.100 -0.433 0.000 0.968 149 R CB -0.310 29.519 30.300 -0.784 0.000 0.861 149 R HN 0.377 nan 8.270 nan 0.000 0.440 150 F N 1.744 121.698 119.950 0.008 0.000 2.350 150 F HA 0.282 4.810 4.527 0.001 0.000 0.365 150 F C 0.735 176.541 175.800 0.010 0.000 1.122 150 F CA -0.400 57.606 58.000 0.010 0.000 1.139 150 F CB 0.834 39.834 39.000 -0.000 0.000 1.220 150 F HN -0.007 nan 8.300 nan 0.000 0.499 151 T N -2.158 112.475 114.554 0.132 0.000 2.852 151 T HA 0.153 4.504 4.350 0.001 0.000 0.281 151 T C 1.026 175.772 174.700 0.077 0.000 0.993 151 T CA -0.418 61.733 62.100 0.085 0.000 0.933 151 T CB 0.958 69.856 68.868 0.051 0.000 1.187 151 T HN 0.467 nan 8.240 nan 0.000 0.559 152 D N 0.039 120.468 120.400 0.047 0.000 2.178 152 D HA -0.051 4.590 4.640 0.001 0.000 0.202 152 D C 2.389 178.693 176.300 0.006 0.000 0.974 152 D CA 1.914 55.929 54.000 0.024 0.000 0.841 152 D CB -0.400 40.411 40.800 0.018 0.000 0.953 152 D HN 0.798 nan 8.370 nan 0.000 0.478 153 E N 0.693 120.908 120.200 0.025 0.000 2.106 153 E HA -0.163 4.187 4.350 0.001 0.000 0.192 153 E C 1.839 178.410 176.600 -0.048 0.000 0.984 153 E CA 1.496 57.908 56.400 0.020 0.000 0.806 153 E CB -0.772 28.978 29.700 0.083 0.000 0.750 153 E HN 0.406 nan 8.360 nan 0.000 0.458 154 D N -0.211 120.206 120.400 0.027 0.000 2.117 154 D HA -0.142 4.499 4.640 0.001 0.000 0.198 154 D C 1.965 178.166 176.300 -0.166 0.000 0.982 154 D CA 1.400 55.401 54.000 0.002 0.000 0.828 154 D CB -0.168 40.804 40.800 0.286 0.000 0.967 154 D HN 0.657 nan 8.370 nan 0.000 0.464 155 E N 0.826 120.990 120.200 -0.060 0.000 2.077 155 E HA -0.206 4.145 4.350 0.001 0.000 0.193 155 E C 2.015 178.529 176.600 -0.144 0.000 0.989 155 E CA 0.967 57.315 56.400 -0.087 0.000 0.800 155 E CB 0.174 29.852 29.700 -0.036 0.000 0.746 155 E HN 0.310 nan 8.360 nan 0.000 0.452 156 Q N -0.442 119.267 119.800 -0.150 0.000 2.020 156 Q HA -0.126 4.215 4.340 0.001 0.000 0.202 156 Q C 2.323 178.186 176.000 -0.230 0.000 0.982 156 Q CA 1.349 57.066 55.803 -0.144 0.000 0.838 156 Q CB -0.336 28.345 28.738 -0.096 0.000 0.899 156 Q HN 0.394 nan 8.270 nan 0.000 0.423 157 G N 0.958 109.480 108.800 -0.463 0.000 2.418 157 G HA2 -0.211 3.750 3.960 0.001 0.000 0.217 157 G HA3 -0.211 3.750 3.960 0.001 0.000 0.217 157 G C 1.407 176.020 174.900 -0.478 0.000 1.158 157 G CA 0.587 45.261 45.100 -0.709 0.000 0.771 157 G HN 0.154 nan 8.290 nan 0.000 0.545 158 L N -0.518 120.451 121.223 -0.424 0.000 2.179 158 L HA 0.104 4.444 4.340 0.001 0.000 0.208 158 L C 3.061 179.851 176.870 -0.135 0.000 1.096 158 L CA 0.461 55.197 54.840 -0.173 0.000 0.779 158 L CB -0.196 41.802 42.059 -0.101 0.000 0.922 158 L HN 0.106 nan 8.230 nan 0.000 0.443 159 R N -0.331 120.088 120.500 -0.136 0.000 2.115 159 R HA -0.142 4.199 4.340 0.001 0.000 0.230 159 R C 2.255 178.502 176.300 -0.088 0.000 1.111 159 R CA 1.011 57.054 56.100 -0.094 0.000 0.976 159 R CB -0.182 30.071 30.300 -0.077 0.000 0.870 159 R HN 0.415 nan 8.270 nan 0.000 0.445 160 Q N 0.558 120.299 119.800 -0.099 0.000 2.079 160 Q HA -0.110 4.231 4.340 0.001 0.000 0.200 160 Q C 2.140 178.083 176.000 -0.095 0.000 0.974 160 Q CA 1.132 56.892 55.803 -0.072 0.000 0.840 160 Q CB -0.018 28.688 28.738 -0.053 0.000 0.898 160 Q HN 0.294 nan 8.270 nan 0.000 0.430 161 L N -0.221 120.921 121.223 -0.135 0.000 2.093 161 L HA -0.147 4.194 4.340 0.001 0.000 0.208 161 L C 2.013 178.692 176.870 -0.317 0.000 1.085 161 L CA 0.806 55.483 54.840 -0.272 0.000 0.755 161 L CB -0.049 41.860 42.059 -0.250 0.000 0.904 161 L HN 0.049 nan 8.230 nan 0.000 0.435 162 V N 0.050 119.860 119.914 -0.173 0.000 2.515 162 V HA -0.251 3.870 4.120 0.001 0.000 0.250 162 V C 2.697 178.749 176.094 -0.069 0.000 1.058 162 V CA 1.548 63.787 62.300 -0.102 0.000 1.064 162 V CB -0.707 31.087 31.823 -0.048 0.000 0.675 162 V HN 0.600 nan 8.190 nan 0.000 0.461 163 A N -1.048 121.734 122.820 -0.063 0.000 1.929 163 A HA -0.213 4.108 4.320 0.001 0.000 0.216 163 A C 2.163 179.746 177.584 -0.002 0.000 1.176 163 A CA 1.439 53.459 52.037 -0.028 0.000 0.628 163 A CB -0.321 18.666 19.000 -0.023 0.000 0.816 163 A HN 0.598 nan 8.150 nan 0.000 0.444 164 Q N -1.009 118.785 119.800 -0.011 0.000 2.046 164 Q HA -0.142 4.199 4.340 0.001 0.000 0.200 164 Q C 2.105 178.229 176.000 0.206 0.000 0.975 164 Q CA 1.375 57.242 55.803 0.108 0.000 0.836 164 Q CB -0.368 28.481 28.738 0.186 0.000 0.896 164 Q HN 0.569 nan 8.270 nan 0.000 0.428 165 L N 1.577 122.840 121.223 0.067 0.000 2.013 165 L HA -0.236 4.105 4.340 0.001 0.000 0.212 165 L C 1.834 178.772 176.870 0.114 0.000 1.073 165 L CA 1.955 56.908 54.840 0.187 0.000 0.753 165 L CB -0.436 41.639 42.059 0.027 0.000 0.890 165 L HN 0.153 nan 8.230 nan 0.000 0.432 166 E N -0.508 119.714 120.200 0.036 0.000 2.085 166 E HA -0.311 4.040 4.350 0.001 0.000 0.194 166 E C 2.137 178.733 176.600 -0.006 0.000 0.994 166 E CA 1.654 58.048 56.400 -0.010 0.000 0.801 166 E CB -0.204 29.481 29.700 -0.025 0.000 0.743 166 E HN 0.522 nan 8.360 nan 0.000 0.453 167 K N 0.863 121.282 120.400 0.032 0.000 2.057 167 K HA -0.147 4.173 4.320 0.001 0.000 0.207 167 K C 1.972 178.600 176.600 0.047 0.000 1.049 167 K CA 1.222 57.530 56.287 0.035 0.000 0.931 167 K CB -0.188 32.342 32.500 0.050 0.000 0.714 167 K HN -0.057 nan 8.250 nan 0.000 0.440 168 V N 1.510 121.476 119.914 0.087 0.000 2.343 168 V HA -0.233 3.888 4.120 0.001 0.000 0.247 168 V C 2.273 178.402 176.094 0.058 0.000 1.051 168 V CA 1.819 64.165 62.300 0.076 0.000 1.036 168 V CB -0.393 31.494 31.823 0.108 0.000 0.654 168 V HN 0.344 nan 8.190 nan 0.000 0.451 169 L N 0.023 121.270 121.223 0.040 0.000 2.201 169 L HA -0.097 4.243 4.340 0.001 0.000 0.212 169 L C 2.682 179.508 176.870 -0.074 0.000 1.105 169 L CA 1.079 55.925 54.840 0.010 0.000 0.775 169 L CB -0.837 41.200 42.059 -0.036 0.000 0.913 169 L HN 0.351 nan 8.230 nan 0.000 0.440 170 A N 0.310 123.087 122.820 -0.071 0.000 1.948 170 A HA -0.232 4.088 4.320 0.001 0.000 0.220 170 A C 2.128 179.796 177.584 0.140 0.000 1.177 170 A CA 2.369 54.404 52.037 -0.002 0.000 0.636 170 A CB -0.868 18.138 19.000 0.011 0.000 0.815 170 A HN 0.505 nan 8.150 nan 0.000 0.449 171 T N -2.230 112.391 114.554 0.113 0.000 3.223 171 T HA 0.321 4.672 4.350 0.001 0.000 0.259 171 T C 0.545 175.330 174.700 0.142 0.000 1.015 171 T CA 0.393 62.564 62.100 0.120 0.000 0.908 171 T CB -0.750 68.161 68.868 0.071 0.000 1.054 171 T HN 0.564 nan 8.240 nan 0.000 0.567 172 T N -0.559 114.128 114.554 0.222 0.000 2.880 172 T HA 0.381 4.732 4.350 0.001 0.000 0.279 172 T C 0.332 175.179 174.700 0.246 0.000 0.990 172 T CA -0.356 61.885 62.100 0.235 0.000 0.938 172 T CB 1.053 70.104 68.868 0.306 0.000 1.206 172 T HN 0.140 nan 8.240 nan 0.000 0.573 173 D N -0.792 119.726 120.400 0.196 0.000 2.413 173 D HA 0.006 4.647 4.640 0.001 0.000 0.237 173 D C 1.261 177.581 176.300 0.033 0.000 1.171 173 D CA -0.531 53.523 54.000 0.090 0.000 0.839 173 D CB -1.071 39.777 40.800 0.080 0.000 0.950 173 D HN 0.787 nan 8.370 nan 0.000 0.499 174 Y N 0.794 121.031 120.300 -0.105 0.000 2.256 174 Y HA -0.107 4.444 4.550 0.001 0.000 0.288 174 Y C 1.577 177.379 175.900 -0.164 0.000 1.155 174 Y CA 0.983 58.772 58.100 -0.519 0.000 1.203 174 Y CB -0.383 37.618 38.460 -0.764 0.000 0.980 174 Y HN -0.137 nan 8.280 nan 0.000 0.530 175 K N 0.731 120.586 120.400 -0.907 0.000 2.442 175 K HA -0.107 4.214 4.320 0.001 0.000 0.198 175 K C 1.937 178.409 176.600 -0.214 0.000 1.042 175 K CA 0.832 56.771 56.287 -0.580 0.000 0.958 175 K CB -0.082 32.031 32.500 -0.644 0.000 0.766 175 K HN 0.257 nan 8.250 nan 0.000 0.474 176 K N 0.061 120.374 120.400 -0.144 0.000 2.432 176 K HA -0.076 4.245 4.320 0.001 0.000 0.196 176 K C 1.134 177.710 176.600 -0.041 0.000 1.038 176 K CA 0.797 57.045 56.287 -0.065 0.000 0.986 176 K CB 0.151 32.640 32.500 -0.019 0.000 0.782 176 K HN 0.115 nan 8.250 nan 0.000 0.485 177 F N -0.424 119.396 119.950 -0.218 0.000 2.559 177 F HA 0.248 4.775 4.527 0.001 0.000 0.286 177 F C 0.248 175.767 175.800 -0.469 0.000 1.108 177 F CA -0.217 57.578 58.000 -0.341 0.000 1.436 177 F CB 0.452 39.193 39.000 -0.431 0.000 1.130 177 F HN -0.216 nan 8.300 nan 0.000 0.584 178 F N 0.000 119.959 119.950 0.016 0.000 2.286 178 F HA 0.000 4.528 4.527 0.002 0.000 0.279 178 F CA 0.000 57.997 58.000 -0.005 0.000 1.383 178 F CB 0.000 39.039 39.000 0.064 0.000 1.145 178 F HN 0.000 nan 8.300 nan 0.000 0.574