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 1jwn_1_C DATA FIRST_RESID 2 DATA SEQUENCE SVYDAAAQLT ADVKKDLRDS WKVIGSDKKG NGVALMTTLF ADNQETIGYF DATA SEQUENCE KRLGNVSQGM ANDKLRGHSI TLMYALQNFI DQLDNPDDLV CVVEKFAVNH DATA SEQUENCE ITRKISAAEF GKFNGPIKKV LASKNFGDKY ANAWAKLVAV VQAAL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.601 174.600 0.001 0.000 1.055 2 S CA 0.000 58.215 58.200 0.025 0.000 1.107 2 S CB 0.000 63.239 63.200 0.065 0.000 0.593 3 V N 4.856 124.752 119.914 -0.031 0.000 2.626 3 V HA 0.030 4.151 4.120 0.000 0.000 0.252 3 V C 1.500 177.506 176.094 -0.146 0.000 1.067 3 V CA 1.862 64.086 62.300 -0.128 0.000 1.081 3 V CB -0.820 30.878 31.823 -0.210 0.000 0.686 3 V HN 0.917 nan 8.190 nan 0.000 0.468 4 Y N 0.712 120.970 120.300 -0.071 0.000 2.242 4 Y HA -0.126 4.425 4.550 0.000 0.000 0.291 4 Y C 2.540 178.402 175.900 -0.062 0.000 1.137 4 Y CA 1.991 60.051 58.100 -0.067 0.000 1.181 4 Y CB -0.324 38.104 38.460 -0.053 0.000 0.989 4 Y HN 0.345 nan 8.280 nan 0.000 0.527 5 D N -0.410 120.053 120.400 0.104 0.000 2.097 5 D HA -0.194 4.446 4.640 0.000 0.000 0.195 5 D C 2.270 178.571 176.300 0.002 0.000 0.989 5 D CA 1.509 55.534 54.000 0.041 0.000 0.827 5 D CB -0.378 40.436 40.800 0.023 0.000 0.966 5 D HN 0.348 nan 8.370 nan 0.000 0.456 6 A N 1.213 124.017 122.820 -0.026 0.000 1.933 6 A HA -0.055 4.265 4.320 0.000 0.000 0.218 6 A C 2.320 179.860 177.584 -0.073 0.000 1.175 6 A CA 2.071 54.076 52.037 -0.054 0.000 0.628 6 A CB -0.600 18.354 19.000 -0.077 0.000 0.814 6 A HN 0.241 nan 8.150 nan 0.000 0.444 7 A N -0.275 122.491 122.820 -0.091 0.000 2.070 7 A HA 0.197 4.517 4.320 0.000 0.000 0.220 7 A C 2.319 179.866 177.584 -0.060 0.000 1.159 7 A CA 1.731 53.702 52.037 -0.110 0.000 0.656 7 A CB -0.746 18.166 19.000 -0.147 0.000 0.800 7 A HN 1.048 nan 8.150 nan 0.000 0.453 8 A N -1.035 121.771 122.820 -0.023 0.000 2.121 8 A HA -0.093 4.227 4.320 0.000 0.000 0.218 8 A C 1.950 179.516 177.584 -0.030 0.000 1.154 8 A CA 1.179 53.208 52.037 -0.013 0.000 0.679 8 A CB -0.286 18.715 19.000 0.003 0.000 0.795 8 A HN 0.521 nan 8.150 nan 0.000 0.458 9 Q N -0.261 119.515 119.800 -0.041 0.000 2.369 9 Q HA 0.056 4.396 4.340 0.000 0.000 0.206 9 Q C 0.333 176.299 176.000 -0.058 0.000 0.963 9 Q CA 0.448 56.225 55.803 -0.043 0.000 0.894 9 Q CB -0.281 28.431 28.738 -0.042 0.000 0.965 9 Q HN 0.632 nan 8.270 nan 0.000 0.475 10 L N 3.326 124.505 121.223 -0.074 0.000 2.382 10 L HA 0.069 4.410 4.340 0.000 0.000 0.259 10 L C 0.811 177.638 176.870 -0.072 0.000 1.291 10 L CA -0.343 54.442 54.840 -0.092 0.000 1.176 10 L CB -0.758 41.228 42.059 -0.122 0.000 1.373 10 L HN 0.064 nan 8.230 nan 0.000 0.426 11 T N -2.088 112.430 114.554 -0.059 0.000 2.726 11 T HA 0.289 4.640 4.350 0.000 0.000 0.294 11 T C 1.481 176.153 174.700 -0.047 0.000 1.013 11 T CA -0.056 62.017 62.100 -0.046 0.000 0.996 11 T CB 1.602 70.448 68.868 -0.037 0.000 1.016 11 T HN 0.402 nan 8.240 nan 0.000 0.529 12 A N 0.654 123.453 122.820 -0.035 0.000 1.940 12 A HA -0.107 4.214 4.320 0.000 0.000 0.219 12 A C 2.051 179.618 177.584 -0.029 0.000 1.176 12 A CA 1.782 53.801 52.037 -0.029 0.000 0.631 12 A CB -1.004 17.985 19.000 -0.019 0.000 0.814 12 A HN 0.908 nan 8.150 nan 0.000 0.446 13 D N -0.206 120.175 120.400 -0.031 0.000 2.097 13 D HA -0.091 4.549 4.640 0.000 0.000 0.197 13 D C 2.102 178.373 176.300 -0.048 0.000 0.984 13 D CA 1.546 55.526 54.000 -0.033 0.000 0.826 13 D CB -0.552 40.226 40.800 -0.036 0.000 0.973 13 D HN 0.245 nan 8.370 nan 0.000 0.460 14 V N 1.415 121.292 119.914 -0.062 0.000 2.407 14 V HA -0.215 3.905 4.120 0.000 0.000 0.248 14 V C 2.310 178.340 176.094 -0.106 0.000 1.055 14 V CA 1.476 63.724 62.300 -0.087 0.000 1.049 14 V CB -0.403 31.364 31.823 -0.094 0.000 0.662 14 V HN 0.172 nan 8.190 nan 0.000 0.455 15 K N 0.321 120.665 120.400 -0.093 0.000 2.097 15 K HA -0.203 4.117 4.320 0.000 0.000 0.205 15 K C 2.222 178.789 176.600 -0.055 0.000 1.050 15 K CA 1.352 57.579 56.287 -0.100 0.000 0.938 15 K CB -0.165 32.287 32.500 -0.080 0.000 0.718 15 K HN 0.289 nan 8.250 nan 0.000 0.442 16 K N 1.842 122.231 120.400 -0.019 0.000 2.057 16 K HA -0.146 4.174 4.320 0.000 0.000 0.206 16 K C 1.368 178.018 176.600 0.082 0.000 1.050 16 K CA 1.823 58.129 56.287 0.031 0.000 0.935 16 K CB -0.184 32.335 32.500 0.032 0.000 0.715 16 K HN -0.028 nan 8.250 nan 0.000 0.439 17 D N 0.319 120.757 120.400 0.063 0.000 2.178 17 D HA -0.111 4.529 4.640 0.000 0.000 0.201 17 D C 1.902 178.331 176.300 0.214 0.000 0.980 17 D CA 0.977 55.084 54.000 0.177 0.000 0.842 17 D CB -0.035 40.753 40.800 -0.019 0.000 0.948 17 D HN 0.223 nan 8.370 nan 0.000 0.472 18 L N 0.345 121.557 121.223 -0.018 0.000 2.027 18 L HA -0.105 4.235 4.340 0.000 0.000 0.206 18 L C 2.579 179.478 176.870 0.047 0.000 1.074 18 L CA 1.093 55.819 54.840 -0.189 0.000 0.745 18 L CB -0.194 41.582 42.059 -0.472 0.000 0.898 18 L HN -0.059 nan 8.230 nan 0.000 0.433 19 R N -0.101 120.434 120.500 0.058 0.000 2.073 19 R HA -0.161 4.180 4.340 0.000 0.000 0.234 19 R C 1.911 178.321 176.300 0.184 0.000 1.134 19 R CA 1.580 57.764 56.100 0.139 0.000 0.952 19 R CB -0.512 29.843 30.300 0.092 0.000 0.850 19 R HN 0.331 nan 8.270 nan 0.000 0.433 20 D N 0.384 120.889 120.400 0.176 0.000 2.097 20 D HA -0.139 4.501 4.640 0.000 0.000 0.195 20 D C 2.135 178.457 176.300 0.037 0.000 0.989 20 D CA 1.973 56.083 54.000 0.183 0.000 0.827 20 D CB -0.283 40.705 40.800 0.313 0.000 0.966 20 D HN 0.242 nan 8.370 nan 0.000 0.456 21 S N -0.499 115.128 115.700 -0.121 0.000 2.387 21 S HA -0.141 4.329 4.470 0.000 0.000 0.226 21 S C 2.050 176.538 174.600 -0.185 0.000 1.026 21 S CA 0.373 58.160 58.200 -0.688 0.000 0.972 21 S CB -0.951 61.969 63.200 -0.467 0.000 0.814 21 S HN 0.522 nan 8.310 nan 0.000 0.477 22 W N 2.888 124.196 121.300 0.014 0.000 2.402 22 W HA -0.025 4.635 4.660 0.000 0.000 0.286 22 W C 2.069 178.583 176.519 -0.009 0.000 1.221 22 W CA 1.418 58.811 57.345 0.080 0.000 1.257 22 W CB -0.173 29.390 29.460 0.173 0.000 1.120 22 W HN 0.391 nan 8.180 nan 0.000 0.551 23 K N 0.430 120.812 120.400 -0.030 0.000 2.211 23 K HA -0.191 4.129 4.320 0.000 0.000 0.204 23 K C 1.588 178.065 176.600 -0.205 0.000 1.047 23 K CA 1.671 57.892 56.287 -0.110 0.000 0.935 23 K CB -0.092 32.417 32.500 0.015 0.000 0.728 23 K HN 0.079 nan 8.250 nan 0.000 0.452 24 V N 1.557 121.350 119.914 -0.200 0.000 2.391 24 V HA -0.141 3.980 4.120 0.000 0.000 0.237 24 V C 2.158 178.072 176.094 -0.300 0.000 1.046 24 V CA 1.317 63.515 62.300 -0.170 0.000 1.053 24 V CB -0.321 31.506 31.823 0.007 0.000 0.704 24 V HN 0.420 nan 8.190 nan 0.000 0.475 25 I N 0.162 120.511 120.570 -0.369 0.000 2.454 25 I HA -0.025 4.145 4.170 0.000 0.000 0.254 25 I C 2.000 177.703 176.117 -0.689 0.000 1.156 25 I CA 1.970 63.020 61.300 -0.416 0.000 1.433 25 I CB -0.886 36.906 38.000 -0.346 0.000 1.082 25 I HN 0.282 nan 8.210 nan 0.000 0.432 26 G N 0.976 109.042 108.800 -1.223 0.000 2.985 26 G HA2 -0.031 3.930 3.960 0.000 0.000 0.209 26 G HA3 -0.031 3.930 3.960 0.000 0.000 0.209 26 G C 1.547 175.952 174.900 -0.826 0.000 1.165 26 G CA 0.534 44.595 45.100 -1.733 0.000 0.776 26 G HN 0.583 nan 8.290 nan 0.000 0.541 27 S N -0.927 114.452 115.700 -0.536 0.000 2.496 27 S HA 0.046 4.516 4.470 0.000 0.000 0.224 27 S C 0.596 175.062 174.600 -0.224 0.000 0.996 27 S CA 0.473 58.491 58.200 -0.305 0.000 0.927 27 S CB 0.383 63.454 63.200 -0.216 0.000 0.774 27 S HN 0.129 nan 8.310 nan 0.000 0.524 28 D N 0.732 120.983 120.400 -0.248 0.000 2.468 28 D HA 0.347 4.988 4.640 0.000 0.000 0.272 28 D C 0.535 176.728 176.300 -0.179 0.000 1.221 28 D CA -0.368 53.532 54.000 -0.168 0.000 0.860 28 D CB 0.655 41.377 40.800 -0.130 0.000 1.190 28 D HN 0.078 nan 8.370 nan 0.000 0.509 29 K N 0.943 121.234 120.400 -0.183 0.000 2.063 29 K HA -0.174 4.146 4.320 0.000 0.000 0.208 29 K C 1.777 178.328 176.600 -0.082 0.000 1.048 29 K CA 1.005 57.194 56.287 -0.164 0.000 0.928 29 K CB 0.344 32.718 32.500 -0.210 0.000 0.713 29 K HN 0.193 nan 8.250 nan 0.000 0.442 30 K N 0.682 121.056 120.400 -0.045 0.000 2.001 30 K HA -0.126 4.194 4.320 0.000 0.000 0.208 30 K C 2.222 178.802 176.600 -0.034 0.000 1.048 30 K CA 1.655 57.933 56.287 -0.016 0.000 0.932 30 K CB -0.336 32.165 32.500 0.003 0.000 0.715 30 K HN 0.190 nan 8.250 nan 0.000 0.437 31 G N 0.988 109.756 108.800 -0.052 0.000 2.433 31 G HA2 -0.249 3.711 3.960 0.000 0.000 0.216 31 G HA3 -0.249 3.711 3.960 0.000 0.000 0.216 31 G C 1.332 176.186 174.900 -0.075 0.000 1.186 31 G CA 0.872 45.937 45.100 -0.058 0.000 0.779 31 G HN 0.318 nan 8.290 nan 0.000 0.543 32 N N 1.144 119.782 118.700 -0.103 0.000 2.331 32 N HA -0.052 4.688 4.740 0.000 0.000 0.180 32 N C 2.329 177.779 175.510 -0.100 0.000 1.019 32 N CA 1.048 54.026 53.050 -0.121 0.000 0.881 32 N CB -0.466 37.921 38.487 -0.168 0.000 0.972 32 N HN 0.325 nan 8.380 nan 0.000 0.435 33 G N 1.181 109.937 108.800 -0.074 0.000 2.433 33 G HA2 -0.179 3.782 3.960 0.000 0.000 0.216 33 G HA3 -0.179 3.782 3.960 0.000 0.000 0.216 33 G C 1.682 176.558 174.900 -0.041 0.000 1.186 33 G CA 0.677 45.752 45.100 -0.041 0.000 0.779 33 G HN 0.167 nan 8.290 nan 0.000 0.543 34 V N 1.653 121.545 119.914 -0.036 0.000 2.407 34 V HA -0.136 3.985 4.120 0.000 0.000 0.248 34 V C 3.311 179.362 176.094 -0.072 0.000 1.055 34 V CA 1.922 64.203 62.300 -0.031 0.000 1.049 34 V CB -0.824 30.993 31.823 -0.010 0.000 0.662 34 V HN 0.494 nan 8.190 nan 0.000 0.455 35 A N -0.072 122.695 122.820 -0.087 0.000 1.883 35 A HA -0.177 4.143 4.320 0.000 0.000 0.217 35 A C 2.221 179.701 177.584 -0.174 0.000 1.186 35 A CA 1.892 53.860 52.037 -0.115 0.000 0.624 35 A CB -0.542 18.389 19.000 -0.114 0.000 0.822 35 A HN 0.497 nan 8.150 nan 0.000 0.444 36 L N -1.164 119.945 121.223 -0.190 0.000 2.046 36 L HA -0.214 4.126 4.340 0.000 0.000 0.208 36 L C 2.844 179.497 176.870 -0.361 0.000 1.077 36 L CA 1.176 55.836 54.840 -0.300 0.000 0.747 36 L CB -0.481 41.454 42.059 -0.207 0.000 0.896 36 L HN 0.342 nan 8.230 nan 0.000 0.432 37 M N -0.472 118.968 119.600 -0.266 0.000 2.132 37 M HA -0.118 4.362 4.480 0.000 0.000 0.263 37 M C 2.550 178.374 176.300 -0.794 0.000 1.065 37 M CA 2.206 57.209 55.300 -0.495 0.000 1.122 37 M CB -1.493 30.926 32.600 -0.301 0.000 1.365 37 M HN 0.425 nan 8.290 nan 0.000 0.411 38 T N -3.265 111.073 114.554 -0.359 0.000 2.995 38 T HA -0.035 4.316 4.350 0.000 0.000 0.269 38 T C 1.716 176.323 174.700 -0.155 0.000 1.091 38 T CA 1.566 63.572 62.100 -0.156 0.000 1.128 38 T CB -0.637 68.218 68.868 -0.021 0.000 0.891 38 T HN 0.251 nan 8.240 nan 0.000 0.492 39 T N 2.090 116.505 114.554 -0.232 0.000 2.896 39 T HA 0.141 4.491 4.350 0.000 0.000 0.263 39 T C 1.729 176.304 174.700 -0.208 0.000 1.050 39 T CA 0.830 62.817 62.100 -0.188 0.000 1.140 39 T CB -0.387 68.349 68.868 -0.219 0.000 0.877 39 T HN 0.253 nan 8.240 nan 0.000 0.457 40 L N 0.932 121.943 121.223 -0.354 0.000 2.012 40 L HA -0.017 4.324 4.340 0.000 0.000 0.210 40 L C 1.804 178.628 176.870 -0.077 0.000 1.073 40 L CA 1.894 56.562 54.840 -0.287 0.000 0.748 40 L CB -0.946 40.877 42.059 -0.395 0.000 0.891 40 L HN 0.121 nan 8.230 nan 0.000 0.431 41 F N 0.212 120.142 119.950 -0.034 0.000 2.146 41 F HA -0.002 4.525 4.527 0.000 0.000 0.298 41 F C 2.604 178.399 175.800 -0.009 0.000 1.096 41 F CA 0.793 58.786 58.000 -0.010 0.000 1.275 41 F CB -1.762 37.220 39.000 -0.030 0.000 1.008 41 F HN 0.210 nan 8.300 nan 0.000 0.480 42 A N -0.053 122.856 122.820 0.148 0.000 1.930 42 A HA -0.147 4.173 4.320 0.000 0.000 0.217 42 A C 1.824 179.438 177.584 0.049 0.000 1.175 42 A CA 2.038 54.120 52.037 0.076 0.000 0.627 42 A CB -0.673 18.345 19.000 0.030 0.000 0.815 42 A HN 0.271 nan 8.150 nan 0.000 0.443 43 D N -0.780 119.636 120.400 0.028 0.000 2.327 43 D HA 0.047 4.687 4.640 0.000 0.000 0.205 43 D C -0.260 176.069 176.300 0.048 0.000 0.989 43 D CA 0.668 54.680 54.000 0.020 0.000 0.873 43 D CB -0.136 40.655 40.800 -0.015 0.000 0.955 43 D HN 0.467 nan 8.370 nan 0.000 0.515 44 N N 0.485 119.235 118.700 0.083 0.000 2.752 44 N HA 0.100 4.840 4.740 0.000 0.000 0.260 44 N C 0.466 176.077 175.510 0.169 0.000 1.562 44 N CA -0.103 53.018 53.050 0.118 0.000 0.788 44 N CB 1.361 39.928 38.487 0.134 0.000 1.192 44 N HN -0.122 nan 8.380 nan 0.000 0.503 45 Q N 0.928 120.804 119.800 0.127 0.000 2.297 45 Q HA -0.183 4.158 4.340 0.000 0.000 0.208 45 Q C 1.392 177.444 176.000 0.086 0.000 0.981 45 Q CA 1.108 56.977 55.803 0.110 0.000 0.876 45 Q CB 0.266 29.037 28.738 0.056 0.000 0.921 45 Q HN 0.565 nan 8.270 nan 0.000 0.446 46 E N -0.206 120.042 120.200 0.081 0.000 2.516 46 E HA -0.103 4.248 4.350 0.000 0.000 0.199 46 E C 1.097 177.717 176.600 0.033 0.000 1.069 46 E CA 1.333 57.754 56.400 0.035 0.000 0.876 46 E CB 0.002 29.722 29.700 0.034 0.000 0.843 46 E HN 0.352 nan 8.360 nan 0.000 0.530 47 T N -2.376 112.284 114.554 0.177 0.000 3.022 47 T HA 0.233 4.584 4.350 0.000 0.000 0.250 47 T C 2.004 176.951 174.700 0.411 0.000 1.060 47 T CA -0.167 62.140 62.100 0.344 0.000 1.013 47 T CB -0.408 68.805 68.868 0.575 0.000 0.982 47 T HN 0.104 nan 8.240 nan 0.000 0.508 48 I N 2.023 122.734 120.570 0.236 0.000 2.423 48 I HA -0.055 4.115 4.170 0.000 0.000 0.254 48 I C 2.874 179.022 176.117 0.051 0.000 1.151 48 I CA 1.265 62.607 61.300 0.071 0.000 1.421 48 I CB -0.718 37.163 38.000 -0.199 0.000 1.079 48 I HN 0.458 nan 8.210 nan 0.000 0.431 49 G N 0.466 109.215 108.800 -0.085 0.000 2.469 49 G HA2 -0.280 3.680 3.960 0.000 0.000 0.220 49 G HA3 -0.280 3.680 3.960 0.000 0.000 0.220 49 G C 1.358 176.163 174.900 -0.157 0.000 1.136 49 G CA 0.723 45.716 45.100 -0.178 0.000 0.759 49 G HN 0.315 nan 8.290 nan 0.000 0.562 50 Y N -0.300 119.960 120.300 -0.068 0.000 2.352 50 Y HA 0.143 4.693 4.550 0.000 0.000 0.292 50 Y C 1.313 176.935 175.900 -0.464 0.000 1.136 50 Y CA -0.014 57.905 58.100 -0.302 0.000 1.227 50 Y CB -0.344 37.828 38.460 -0.479 0.000 0.991 50 Y HN 0.179 nan 8.280 nan 0.000 0.545 51 F N -0.055 119.965 119.950 0.117 0.000 2.974 51 F HA 0.261 4.788 4.527 0.000 0.000 0.292 51 F C 1.605 177.379 175.800 -0.044 0.000 1.209 51 F CA -0.610 57.403 58.000 0.021 0.000 1.366 51 F CB -0.205 38.823 39.000 0.046 0.000 1.033 51 F HN -0.164 nan 8.300 nan 0.000 0.516 52 K N 0.920 121.348 120.400 0.046 0.000 2.063 52 K HA -0.202 4.118 4.320 0.000 0.000 0.208 52 K C 2.420 179.030 176.600 0.016 0.000 1.048 52 K CA 1.360 57.653 56.287 0.009 0.000 0.928 52 K CB 0.006 32.497 32.500 -0.015 0.000 0.713 52 K HN 0.239 nan 8.250 nan 0.000 0.442 53 R N 0.491 121.004 120.500 0.022 0.000 2.127 53 R HA -0.104 4.236 4.340 0.000 0.000 0.238 53 R C 1.956 178.278 176.300 0.037 0.000 1.134 53 R CA 1.323 57.437 56.100 0.023 0.000 0.975 53 R CB -0.221 30.090 30.300 0.018 0.000 0.865 53 R HN 0.250 nan 8.270 nan 0.000 0.447 54 L N -0.024 121.236 121.223 0.063 0.000 2.353 54 L HA -0.019 4.321 4.340 0.000 0.000 0.220 54 L C 1.507 178.394 176.870 0.028 0.000 1.133 54 L CA 0.774 55.651 54.840 0.061 0.000 0.798 54 L CB -0.811 41.300 42.059 0.088 0.000 0.922 54 L HN 0.606 nan 8.230 nan 0.000 0.445 55 G N 0.536 109.341 108.800 0.008 0.000 2.498 55 G HA2 -0.349 3.611 3.960 0.000 0.000 0.245 55 G HA3 -0.349 3.611 3.960 0.000 0.000 0.245 55 G C -0.105 174.773 174.900 -0.036 0.000 1.204 55 G CA 0.079 45.173 45.100 -0.009 0.000 0.933 55 G HN 0.334 nan 8.290 nan 0.000 0.574 56 N N 1.151 119.832 118.700 -0.031 0.000 2.448 56 N HA 0.339 5.080 4.740 0.000 0.000 0.250 56 N C 1.606 177.087 175.510 -0.049 0.000 1.136 56 N CA 0.677 53.698 53.050 -0.048 0.000 0.953 56 N CB 0.956 39.425 38.487 -0.030 0.000 1.251 56 N HN 1.403 nan 8.380 nan 0.000 0.502 57 V N 1.348 121.197 119.914 -0.109 0.000 3.444 57 V HA -0.058 4.062 4.120 0.000 0.000 0.271 57 V C 1.663 177.751 176.094 -0.011 0.000 1.188 57 V CA 1.349 63.599 62.300 -0.083 0.000 1.168 57 V CB -1.124 30.483 31.823 -0.359 0.000 0.810 57 V HN 0.618 nan 8.190 nan 0.000 0.500 58 S N -0.157 115.524 115.700 -0.031 0.000 2.481 58 S HA -0.112 4.358 4.470 0.000 0.000 0.231 58 S C 1.767 176.377 174.600 0.016 0.000 0.996 58 S CA 1.018 59.217 58.200 -0.000 0.000 0.942 58 S CB -0.452 62.739 63.200 -0.016 0.000 0.768 58 S HN 0.720 nan 8.310 nan 0.000 0.520 59 Q N 0.999 120.808 119.800 0.016 0.000 2.435 59 Q HA 0.240 4.580 4.340 0.000 0.000 0.207 59 Q C 1.703 177.722 176.000 0.032 0.000 0.956 59 Q CA 0.233 56.048 55.803 0.020 0.000 0.917 59 Q CB -0.392 28.355 28.738 0.016 0.000 0.997 59 Q HN 0.731 nan 8.270 nan 0.000 0.497 60 G N 1.682 110.512 108.800 0.051 0.000 2.651 60 G HA2 -0.483 3.477 3.960 0.000 0.000 0.315 60 G HA3 -0.483 3.477 3.960 0.000 0.000 0.315 60 G C 0.702 175.631 174.900 0.049 0.000 1.258 60 G CA 0.740 45.875 45.100 0.059 0.000 1.002 60 G HN 0.365 nan 8.290 nan 0.000 0.551 61 M N 1.289 120.909 119.600 0.033 0.000 2.144 61 M HA 0.086 4.566 4.480 0.000 0.000 0.260 61 M C 2.749 179.067 176.300 0.029 0.000 1.067 61 M CA 3.036 58.352 55.300 0.027 0.000 1.095 61 M CB -0.792 31.816 32.600 0.014 0.000 1.365 61 M HN 1.295 nan 8.290 nan 0.000 0.406 62 A N -0.175 122.660 122.820 0.025 0.000 2.015 62 A HA -0.106 4.214 4.320 0.000 0.000 0.219 62 A C 1.334 178.935 177.584 0.028 0.000 1.163 62 A CA 1.083 53.133 52.037 0.023 0.000 0.646 62 A CB -0.982 18.029 19.000 0.017 0.000 0.806 62 A HN 0.634 nan 8.150 nan 0.000 0.448 63 N N 1.016 119.737 118.700 0.035 0.000 2.416 63 N HA -0.028 4.712 4.740 0.000 0.000 0.265 63 N C -0.265 175.274 175.510 0.049 0.000 1.195 63 N CA 0.092 53.165 53.050 0.040 0.000 0.943 63 N CB 0.401 38.915 38.487 0.046 0.000 1.115 63 N HN 0.242 nan 8.380 nan 0.000 0.481 64 D N 3.912 124.338 120.400 0.043 0.000 2.104 64 D HA -0.185 4.455 4.640 0.000 0.000 0.194 64 D C 1.223 177.563 176.300 0.066 0.000 0.994 64 D CA 1.501 55.530 54.000 0.048 0.000 0.830 64 D CB 0.347 41.170 40.800 0.038 0.000 0.959 64 D HN 0.628 nan 8.370 nan 0.000 0.452 65 K N 0.073 120.514 120.400 0.068 0.000 2.097 65 K HA -0.111 4.209 4.320 0.000 0.000 0.205 65 K C 2.108 178.786 176.600 0.130 0.000 1.050 65 K CA 0.343 56.684 56.287 0.089 0.000 0.938 65 K CB -0.160 32.384 32.500 0.073 0.000 0.718 65 K HN 0.043 nan 8.250 nan 0.000 0.442 66 L N 1.649 122.944 121.223 0.119 0.000 2.056 66 L HA -0.110 4.230 4.340 0.000 0.000 0.207 66 L C 2.341 179.308 176.870 0.161 0.000 1.078 66 L CA 1.582 56.515 54.840 0.156 0.000 0.749 66 L CB -0.471 41.668 42.059 0.133 0.000 0.901 66 L HN 0.023 nan 8.230 nan 0.000 0.433 67 R N -0.739 119.828 120.500 0.111 0.000 2.073 67 R HA -0.112 4.228 4.340 0.000 0.000 0.234 67 R C 2.196 178.556 176.300 0.098 0.000 1.134 67 R CA 1.421 57.574 56.100 0.088 0.000 0.952 67 R CB -0.802 29.535 30.300 0.062 0.000 0.850 67 R HN 0.521 nan 8.270 nan 0.000 0.433 68 G N -0.587 108.278 108.800 0.108 0.000 2.440 68 G HA2 -0.352 3.608 3.960 0.000 0.000 0.218 68 G HA3 -0.352 3.608 3.960 0.000 0.000 0.218 68 G C 1.260 176.240 174.900 0.133 0.000 1.154 68 G CA 1.374 46.538 45.100 0.107 0.000 0.767 68 G HN 0.534 nan 8.290 nan 0.000 0.552 69 H N 0.827 119.951 119.070 0.090 0.000 2.357 69 H HA 0.024 4.580 4.556 0.000 0.000 0.301 69 H C 2.733 178.123 175.328 0.104 0.000 1.082 69 H CA 1.905 58.018 56.048 0.108 0.000 1.342 69 H CB -0.104 29.737 29.762 0.132 0.000 1.389 69 H HN 0.270 nan 8.280 nan 0.000 0.511 70 S N 0.070 115.781 115.700 0.018 0.000 2.370 70 S HA -0.135 4.335 4.470 0.000 0.000 0.226 70 S C 2.270 176.848 174.600 -0.036 0.000 1.033 70 S CA 1.446 59.624 58.200 -0.036 0.000 1.011 70 S CB -0.262 62.962 63.200 0.039 0.000 0.852 70 S HN 0.410 nan 8.310 nan 0.000 0.457 71 I N 1.340 121.927 120.570 0.028 0.000 2.179 71 I HA -0.185 3.986 4.170 0.000 0.000 0.242 71 I C 2.499 178.722 176.117 0.177 0.000 1.088 71 I CA 1.206 62.563 61.300 0.096 0.000 1.357 71 I CB -0.802 37.281 38.000 0.138 0.000 1.051 71 I HN 0.271 nan 8.210 nan 0.000 0.409 72 T N 1.358 115.982 114.554 0.117 0.000 2.788 72 T HA -0.181 4.169 4.350 0.000 0.000 0.268 72 T C 1.961 176.710 174.700 0.082 0.000 1.044 72 T CA 1.191 63.376 62.100 0.142 0.000 1.139 72 T CB -0.361 68.540 68.868 0.054 0.000 0.867 72 T HN 0.328 nan 8.240 nan 0.000 0.454 73 L N 0.500 121.672 121.223 -0.084 0.000 2.042 73 L HA -0.114 4.226 4.340 0.000 0.000 0.210 73 L C 2.270 179.123 176.870 -0.028 0.000 1.076 73 L CA 1.408 56.195 54.840 -0.087 0.000 0.749 73 L CB -0.348 41.596 42.059 -0.191 0.000 0.893 73 L HN 0.185 nan 8.230 nan 0.000 0.432 74 M N -1.299 118.295 119.600 -0.009 0.000 2.279 74 M HA -0.211 4.270 4.480 0.000 0.000 0.264 74 M C 2.097 178.348 176.300 -0.082 0.000 1.062 74 M CA 1.601 56.906 55.300 0.008 0.000 1.099 74 M CB -1.145 31.428 32.600 -0.045 0.000 1.394 74 M HN 0.319 nan 8.290 nan 0.000 0.426 75 Y N 0.070 120.394 120.300 0.040 0.000 2.457 75 Y HA 0.042 4.592 4.550 0.001 0.000 0.292 75 Y C 2.486 178.325 175.900 -0.103 0.000 1.125 75 Y CA 1.041 59.151 58.100 0.015 0.000 1.254 75 Y CB -0.641 37.832 38.460 0.021 0.000 1.012 75 Y HN 0.246 nan 8.280 nan 0.000 0.555 76 A N -0.231 122.548 122.820 -0.068 0.000 1.897 76 A HA -0.078 4.243 4.320 0.000 0.000 0.215 76 A C 2.133 179.229 177.584 -0.813 0.000 1.181 76 A CA 1.095 52.939 52.037 -0.321 0.000 0.620 76 A CB -0.844 18.049 19.000 -0.179 0.000 0.821 76 A HN 0.433 nan 8.150 nan 0.000 0.443 77 L N -0.902 119.945 121.223 -0.627 0.000 2.093 77 L HA -0.209 4.131 4.340 0.000 0.000 0.208 77 L C 2.827 179.232 176.870 -0.774 0.000 1.085 77 L CA 1.618 56.033 54.840 -0.708 0.000 0.755 77 L CB -0.457 41.334 42.059 -0.445 0.000 0.904 77 L HN 0.486 nan 8.230 nan 0.000 0.435 78 Q N 0.767 120.236 119.800 -0.552 0.000 2.061 78 Q HA -0.247 4.094 4.340 0.000 0.000 0.204 78 Q C 1.997 177.857 176.000 -0.234 0.000 0.984 78 Q CA 1.933 57.530 55.803 -0.343 0.000 0.846 78 Q CB -0.306 28.468 28.738 0.060 0.000 0.902 78 Q HN 0.325 nan 8.270 nan 0.000 0.421 79 N N -0.536 118.059 118.700 -0.175 0.000 2.018 79 N HA -0.170 4.570 4.740 0.000 0.000 0.196 79 N C 1.473 177.003 175.510 0.034 0.000 1.043 79 N CA 1.709 54.729 53.050 -0.050 0.000 0.856 79 N CB -0.409 38.056 38.487 -0.036 0.000 1.042 79 N HN 0.258 nan 8.380 nan 0.000 0.423 80 F N 1.460 121.277 119.950 -0.223 0.000 2.091 80 F HA -0.142 4.385 4.527 0.000 0.000 0.299 80 F C 2.445 178.072 175.800 -0.287 0.000 1.103 80 F CA 0.394 58.236 58.000 -0.263 0.000 1.228 80 F CB -1.118 37.692 39.000 -0.317 0.000 0.984 80 F HN 0.047 nan 8.300 nan 0.000 0.477 81 I N 0.351 120.806 120.570 -0.191 0.000 2.163 81 I HA -0.274 3.896 4.170 0.000 0.000 0.243 81 I C 1.990 178.024 176.117 -0.138 0.000 1.085 81 I CA 1.570 62.703 61.300 -0.278 0.000 1.347 81 I CB -1.286 36.385 38.000 -0.549 0.000 1.044 81 I HN 0.118 nan 8.210 nan 0.000 0.408 82 D N 0.401 120.747 120.400 -0.090 0.000 2.264 82 D HA -0.138 4.502 4.640 0.000 0.000 0.208 82 D C 1.893 178.181 176.300 -0.019 0.000 0.966 82 D CA 0.773 54.759 54.000 -0.024 0.000 0.864 82 D CB -0.031 40.776 40.800 0.012 0.000 0.933 82 D HN 0.406 nan 8.370 nan 0.000 0.499 83 Q N -0.060 119.723 119.800 -0.028 0.000 2.360 83 Q HA 0.160 4.500 4.340 0.000 0.000 0.202 83 Q C 2.284 178.246 176.000 -0.062 0.000 0.915 83 Q CA -0.148 55.635 55.803 -0.033 0.000 0.943 83 Q CB 0.237 28.959 28.738 -0.027 0.000 1.064 83 Q HN 0.376 nan 8.270 nan 0.000 0.511 84 L N 0.712 121.888 121.223 -0.079 0.000 2.129 84 L HA -0.204 4.137 4.340 0.000 0.000 0.212 84 L C 1.079 177.910 176.870 -0.066 0.000 1.087 84 L CA 1.191 55.974 54.840 -0.095 0.000 0.757 84 L CB -0.209 41.785 42.059 -0.109 0.000 0.896 84 L HN 0.117 nan 8.230 nan 0.000 0.434 85 D N -0.497 119.877 120.400 -0.043 0.000 2.349 85 D HA -0.026 4.614 4.640 0.000 0.000 0.224 85 D C 0.507 176.796 176.300 -0.020 0.000 1.029 85 D CA 0.543 54.527 54.000 -0.027 0.000 0.879 85 D CB -0.025 40.766 40.800 -0.015 0.000 0.906 85 D HN 0.166 nan 8.370 nan 0.000 0.528 86 N N 0.624 119.309 118.700 -0.024 0.000 2.648 86 N HA 0.084 4.824 4.740 0.000 0.000 0.261 86 N C -2.100 173.398 175.510 -0.020 0.000 1.138 86 N CA -1.503 51.541 53.050 -0.011 0.000 0.804 86 N CB 2.010 40.495 38.487 -0.004 0.000 1.237 86 N HN -0.211 nan 8.380 nan 0.000 0.532 87 P HA -0.132 nan 4.420 nan 0.000 0.218 87 P C 0.552 177.843 177.300 -0.015 0.000 1.146 87 P CA 1.063 64.152 63.100 -0.019 0.000 0.813 87 P CB 0.686 32.420 31.700 0.055 0.000 0.778 88 D N 0.157 120.604 120.400 0.078 0.000 2.117 88 D HA -0.132 4.509 4.640 0.000 0.000 0.197 88 D C 1.531 177.826 176.300 -0.008 0.000 0.987 88 D CA 1.133 55.198 54.000 0.108 0.000 0.829 88 D CB -0.332 40.538 40.800 0.116 0.000 0.961 88 D HN 0.194 nan 8.370 nan 0.000 0.460 89 D N 0.399 120.788 120.400 -0.019 0.000 2.162 89 D HA -0.079 4.562 4.640 0.000 0.000 0.203 89 D C 2.231 178.486 176.300 -0.076 0.000 0.967 89 D CA 0.086 54.068 54.000 -0.031 0.000 0.840 89 D CB -0.222 40.571 40.800 -0.011 0.000 0.972 89 D HN 0.119 nan 8.370 nan 0.000 0.482 90 L N 0.969 122.123 121.223 -0.116 0.000 2.012 90 L HA -0.164 4.177 4.340 0.000 0.000 0.210 90 L C 2.219 178.924 176.870 -0.274 0.000 1.073 90 L CA 1.428 56.154 54.840 -0.191 0.000 0.748 90 L CB -0.549 41.379 42.059 -0.218 0.000 0.891 90 L HN -0.148 nan 8.230 nan 0.000 0.431 91 V N -0.109 119.615 119.914 -0.316 0.000 2.255 91 V HA -0.378 3.742 4.120 0.000 0.000 0.247 91 V C 2.902 178.844 176.094 -0.253 0.000 1.051 91 V CA 1.862 63.920 62.300 -0.404 0.000 1.018 91 V CB -1.158 30.227 31.823 -0.731 0.000 0.641 91 V HN 0.874 nan 8.190 nan 0.000 0.445 92 C N 0.767 119.973 119.300 -0.156 0.000 2.422 92 C HA -0.044 4.416 4.460 0.000 0.000 0.279 92 C C 2.651 177.622 174.990 -0.032 0.000 1.305 92 C CA 0.723 59.699 59.018 -0.071 0.000 1.757 92 C CB -1.585 26.140 27.740 -0.025 0.000 1.962 92 C HN 0.509 nan 8.230 nan 0.000 0.499 93 V N 0.262 120.159 119.914 -0.029 0.000 2.591 93 V HA -0.009 4.112 4.120 0.000 0.000 0.249 93 V C 2.399 178.548 176.094 0.091 0.000 1.053 93 V CA 1.959 64.298 62.300 0.065 0.000 1.068 93 V CB -1.322 30.570 31.823 0.115 0.000 0.689 93 V HN 0.413 nan 8.190 nan 0.000 0.462 94 V N 1.016 120.853 119.914 -0.129 0.000 2.358 94 V HA -0.198 3.922 4.120 0.000 0.000 0.246 94 V C 2.821 178.905 176.094 -0.017 0.000 1.047 94 V CA 2.479 64.627 62.300 -0.253 0.000 1.035 94 V CB -0.744 30.765 31.823 -0.523 0.000 0.658 94 V HN 0.619 nan 8.190 nan 0.000 0.452 95 E N 0.178 120.349 120.200 -0.049 0.000 2.106 95 E HA -0.276 4.074 4.350 0.000 0.000 0.192 95 E C 2.193 178.827 176.600 0.057 0.000 0.984 95 E CA 1.360 57.753 56.400 -0.012 0.000 0.806 95 E CB -0.150 29.523 29.700 -0.045 0.000 0.750 95 E HN 0.482 nan 8.360 nan 0.000 0.458 96 K N 1.403 121.853 120.400 0.084 0.000 2.057 96 K HA -0.197 4.123 4.320 0.000 0.000 0.207 96 K C 1.813 178.507 176.600 0.157 0.000 1.049 96 K CA 1.312 57.660 56.287 0.102 0.000 0.931 96 K CB -0.577 31.988 32.500 0.108 0.000 0.714 96 K HN 0.152 nan 8.250 nan 0.000 0.440 97 F N 0.522 120.523 119.950 0.084 0.000 2.171 97 F HA -0.047 4.480 4.527 0.000 0.000 0.300 97 F C 1.864 177.741 175.800 0.128 0.000 1.090 97 F CA 1.484 59.572 58.000 0.147 0.000 1.293 97 F CB -0.416 38.743 39.000 0.264 0.000 1.013 97 F HN 0.114 nan 8.300 nan 0.000 0.486 98 A N 0.645 123.608 122.820 0.238 0.000 1.902 98 A HA -0.151 4.169 4.320 0.000 0.000 0.217 98 A C 2.351 179.924 177.584 -0.019 0.000 1.181 98 A CA 2.195 54.265 52.037 0.055 0.000 0.623 98 A CB -1.686 17.327 19.000 0.022 0.000 0.818 98 A HN 0.541 nan 8.150 nan 0.000 0.443 99 V N -0.622 119.287 119.914 -0.009 0.000 2.324 99 V HA -0.360 3.761 4.120 0.000 0.000 0.250 99 V C 1.817 177.878 176.094 -0.055 0.000 1.060 99 V CA 2.745 65.030 62.300 -0.026 0.000 1.042 99 V CB -1.553 30.262 31.823 -0.015 0.000 0.650 99 V HN 0.520 nan 8.190 nan 0.000 0.450 100 N N 0.447 119.095 118.700 -0.085 0.000 2.149 100 N HA -0.138 4.603 4.740 0.000 0.000 0.188 100 N C 1.725 177.089 175.510 -0.243 0.000 1.019 100 N CA 1.991 54.942 53.050 -0.164 0.000 0.857 100 N CB -0.527 37.827 38.487 -0.221 0.000 0.997 100 N HN 0.753 nan 8.380 nan 0.000 0.426 101 H N -0.620 118.309 119.070 -0.236 0.000 2.525 101 H HA 0.256 4.812 4.556 0.000 0.000 0.275 101 H C 1.679 176.925 175.328 -0.136 0.000 0.984 101 H CA 0.395 56.333 56.048 -0.182 0.000 1.264 101 H CB 0.121 29.787 29.762 -0.160 0.000 1.432 101 H HN 0.181 nan 8.280 nan 0.000 0.549 102 I N 0.402 120.965 120.570 -0.012 0.000 2.252 102 I HA -0.227 3.943 4.170 0.000 0.000 0.245 102 I C 2.322 178.413 176.117 -0.043 0.000 1.102 102 I CA 1.674 62.957 61.300 -0.029 0.000 1.385 102 I CB -0.375 37.607 38.000 -0.030 0.000 1.064 102 I HN 0.392 nan 8.210 nan 0.000 0.414 103 T N -1.215 113.303 114.554 -0.060 0.000 2.881 103 T HA -0.161 4.189 4.350 0.000 0.000 0.270 103 T C 1.814 176.471 174.700 -0.072 0.000 1.068 103 T CA 0.953 63.017 62.100 -0.061 0.000 1.131 103 T CB -0.359 68.468 68.868 -0.069 0.000 0.871 103 T HN 0.294 nan 8.240 nan 0.000 0.479 104 R N 0.655 121.092 120.500 -0.105 0.000 2.334 104 R HA 0.234 4.574 4.340 0.000 0.000 0.220 104 R C 0.160 176.397 176.300 -0.105 0.000 0.917 104 R CA -0.218 55.806 56.100 -0.126 0.000 1.073 104 R CB 0.153 30.320 30.300 -0.221 0.000 1.056 104 R HN 0.106 nan 8.270 nan 0.000 0.506 105 K N 0.227 120.587 120.400 -0.066 0.000 3.230 105 K HA -0.168 4.152 4.320 0.000 0.000 0.285 105 K C -0.534 176.029 176.600 -0.062 0.000 1.196 105 K CA 0.674 56.941 56.287 -0.034 0.000 0.838 105 K CB -1.632 30.874 32.500 0.010 0.000 1.262 105 K HN 0.188 nan 8.250 nan 0.000 0.492 106 I N 1.879 122.392 120.570 -0.094 0.000 2.379 106 I HA 0.039 4.209 4.170 0.000 0.000 0.290 106 I C 1.598 177.727 176.117 0.020 0.000 1.063 106 I CA -0.029 61.221 61.300 -0.083 0.000 1.351 106 I CB 0.699 38.704 38.000 0.007 0.000 1.410 106 I HN 0.204 nan 8.210 nan 0.000 0.505 107 S N 5.335 121.065 115.700 0.050 0.000 2.686 107 S HA 0.530 5.001 4.470 0.000 0.000 0.270 107 S C 1.246 175.905 174.600 0.098 0.000 1.194 107 S CA -0.058 58.178 58.200 0.060 0.000 0.990 107 S CB 1.562 64.803 63.200 0.068 0.000 1.029 107 S HN 0.656 nan 8.310 nan 0.000 0.560 108 A N 0.894 123.753 122.820 0.065 0.000 1.898 108 A HA 0.206 4.526 4.320 0.000 0.000 0.216 108 A C 2.392 180.070 177.584 0.158 0.000 1.181 108 A CA 1.735 53.820 52.037 0.081 0.000 0.620 108 A CB -1.739 17.281 19.000 0.033 0.000 0.819 108 A HN 1.309 nan 8.150 nan 0.000 0.442 109 A N -0.454 122.442 122.820 0.127 0.000 1.877 109 A HA -0.153 4.167 4.320 0.000 0.000 0.216 109 A C 1.962 179.647 177.584 0.169 0.000 1.186 109 A CA 1.684 53.801 52.037 0.132 0.000 0.620 109 A CB -0.468 18.594 19.000 0.102 0.000 0.822 109 A HN 0.436 nan 8.150 nan 0.000 0.443 110 E N -1.069 119.239 120.200 0.179 0.000 2.110 110 E HA -0.169 4.181 4.350 0.000 0.000 0.193 110 E C 1.698 178.439 176.600 0.235 0.000 0.988 110 E CA 0.908 57.429 56.400 0.202 0.000 0.804 110 E CB -0.394 29.417 29.700 0.185 0.000 0.745 110 E HN 0.681 nan 8.360 nan 0.000 0.458 111 F N 1.027 121.037 119.950 0.100 0.000 2.234 111 F HA -0.043 4.484 4.527 0.000 0.000 0.299 111 F C 2.187 178.078 175.800 0.153 0.000 1.087 111 F CA 1.463 59.528 58.000 0.108 0.000 1.340 111 F CB -0.213 38.823 39.000 0.059 0.000 1.031 111 F HN 0.020 nan 8.300 nan 0.000 0.500 112 G N -0.212 108.755 108.800 0.278 0.000 2.509 112 G HA2 -0.226 3.734 3.960 0.000 0.000 0.218 112 G HA3 -0.226 3.734 3.960 0.000 0.000 0.218 112 G C 1.647 176.636 174.900 0.147 0.000 1.124 112 G CA 0.378 45.601 45.100 0.206 0.000 0.776 112 G HN 0.311 nan 8.290 nan 0.000 0.547 113 K N -0.544 119.941 120.400 0.142 0.000 2.281 113 K HA -0.049 4.272 4.320 0.000 0.000 0.203 113 K C 1.822 178.479 176.600 0.096 0.000 1.046 113 K CA 0.505 56.863 56.287 0.119 0.000 0.938 113 K CB -0.212 32.377 32.500 0.147 0.000 0.737 113 K HN 0.342 nan 8.250 nan 0.000 0.458 114 F N 2.225 122.126 119.950 -0.082 0.000 2.451 114 F HA -0.093 4.435 4.527 0.000 0.000 0.299 114 F C 1.433 177.189 175.800 -0.073 0.000 1.101 114 F CA 0.984 58.909 58.000 -0.124 0.000 1.436 114 F CB -0.234 38.614 39.000 -0.253 0.000 1.074 114 F HN 0.107 nan 8.300 nan 0.000 0.553 115 N N -0.509 118.235 118.700 0.075 0.000 2.149 115 N HA -0.173 4.568 4.740 0.000 0.000 0.188 115 N C 2.171 177.654 175.510 -0.044 0.000 1.019 115 N CA 0.880 53.959 53.050 0.049 0.000 0.857 115 N CB -0.512 38.029 38.487 0.091 0.000 0.997 115 N HN 0.380 nan 8.380 nan 0.000 0.426 116 G N 1.747 110.504 108.800 -0.071 0.000 2.453 116 G HA2 -0.158 3.802 3.960 0.000 0.000 0.215 116 G HA3 -0.158 3.802 3.960 0.000 0.000 0.215 116 G C -0.814 173.978 174.900 -0.179 0.000 1.201 116 G CA 0.597 45.641 45.100 -0.094 0.000 0.784 116 G HN 0.262 nan 8.290 nan 0.000 0.545 117 P HA -0.082 nan 4.420 nan 0.000 0.215 117 P C 1.967 179.037 177.300 -0.385 0.000 1.157 117 P CA 0.848 63.699 63.100 -0.415 0.000 0.874 117 P CB -0.072 31.190 31.700 -0.729 0.000 0.790 118 I N -0.552 119.771 120.570 -0.412 0.000 2.163 118 I HA -0.293 3.877 4.170 0.000 0.000 0.243 118 I C 2.468 178.443 176.117 -0.235 0.000 1.085 118 I CA 1.627 62.726 61.300 -0.335 0.000 1.347 118 I CB -0.472 37.379 38.000 -0.247 0.000 1.044 118 I HN -0.039 nan 8.210 nan 0.000 0.408 119 K N 1.478 121.796 120.400 -0.137 0.000 2.057 119 K HA -0.199 4.121 4.320 0.000 0.000 0.207 119 K C 2.096 178.656 176.600 -0.066 0.000 1.049 119 K CA 1.484 57.736 56.287 -0.059 0.000 0.931 119 K CB 0.035 32.528 32.500 -0.012 0.000 0.714 119 K HN 0.179 nan 8.250 nan 0.000 0.440 120 K N 0.028 120.368 120.400 -0.100 0.000 2.057 120 K HA -0.087 4.233 4.320 0.000 0.000 0.206 120 K C 1.986 178.529 176.600 -0.095 0.000 1.050 120 K CA 1.439 57.673 56.287 -0.087 0.000 0.935 120 K CB -0.012 32.425 32.500 -0.104 0.000 0.715 120 K HN -0.001 nan 8.250 nan 0.000 0.439 121 V N 1.875 121.702 119.914 -0.144 0.000 2.427 121 V HA -0.201 3.919 4.120 0.000 0.000 0.248 121 V C 2.198 178.224 176.094 -0.113 0.000 1.051 121 V CA 1.405 63.617 62.300 -0.145 0.000 1.048 121 V CB -0.386 31.314 31.823 -0.204 0.000 0.666 121 V HN 0.261 nan 8.190 nan 0.000 0.456 122 L N 0.107 121.259 121.223 -0.119 0.000 2.027 122 L HA -0.139 4.201 4.340 0.000 0.000 0.206 122 L C 2.749 179.664 176.870 0.075 0.000 1.074 122 L CA 1.581 56.396 54.840 -0.042 0.000 0.745 122 L CB -0.749 41.287 42.059 -0.037 0.000 0.898 122 L HN 0.354 nan 8.230 nan 0.000 0.433 123 A N 0.058 122.900 122.820 0.036 0.000 1.940 123 A HA -0.239 4.081 4.320 0.000 0.000 0.219 123 A C 2.493 180.084 177.584 0.012 0.000 1.176 123 A CA 2.029 54.088 52.037 0.038 0.000 0.631 123 A CB -0.746 18.263 19.000 0.015 0.000 0.814 123 A HN 0.543 nan 8.150 nan 0.000 0.446 124 S N -0.603 115.092 115.700 -0.009 0.000 2.442 124 S HA -0.079 4.392 4.470 0.000 0.000 0.236 124 S C 1.246 175.839 174.600 -0.012 0.000 1.007 124 S CA 1.243 59.430 58.200 -0.022 0.000 0.965 124 S CB -0.120 63.055 63.200 -0.042 0.000 0.773 124 S HN 0.440 nan 8.310 nan 0.000 0.504 125 K N 1.568 121.985 120.400 0.029 0.000 2.397 125 K HA 0.269 4.589 4.320 0.000 0.000 0.202 125 K C -0.109 176.480 176.600 -0.019 0.000 1.022 125 K CA -0.152 56.172 56.287 0.061 0.000 1.141 125 K CB -0.447 32.160 32.500 0.178 0.000 0.857 125 K HN 0.378 nan 8.250 nan 0.000 0.514 126 N N 0.472 119.132 118.700 -0.066 0.000 2.815 126 N HA -0.176 4.564 4.740 0.000 0.000 0.248 126 N C -1.181 174.106 175.510 -0.372 0.000 1.110 126 N CA 0.620 53.554 53.050 -0.192 0.000 0.699 126 N CB -1.717 36.620 38.487 -0.251 0.000 1.040 126 N HN 0.158 nan 8.380 nan 0.000 0.555 127 F N 0.703 120.593 119.950 -0.099 0.000 2.403 127 F HA 0.540 5.068 4.527 0.000 0.000 0.355 127 F C 1.479 177.340 175.800 0.102 0.000 1.119 127 F CA -0.367 57.550 58.000 -0.139 0.000 1.007 127 F CB 1.444 40.221 39.000 -0.372 0.000 1.194 127 F HN 0.002 nan 8.300 nan 0.000 0.443 128 G N 1.839 110.870 108.800 0.385 0.000 2.508 128 G HA2 0.063 4.023 3.960 0.000 0.000 0.278 128 G HA3 0.063 4.023 3.960 0.000 0.000 0.278 128 G C 0.409 175.485 174.900 0.293 0.000 1.389 128 G CA -0.347 44.919 45.100 0.276 0.000 1.050 128 G HN 0.565 nan 8.290 nan 0.000 0.522 129 D N -0.816 119.685 120.400 0.169 0.000 2.172 129 D HA -0.150 4.491 4.640 0.000 0.000 0.196 129 D C 2.124 178.492 176.300 0.113 0.000 0.999 129 D CA 1.318 55.394 54.000 0.126 0.000 0.856 129 D CB 0.070 40.916 40.800 0.076 0.000 0.934 129 D HN 0.488 nan 8.370 nan 0.000 0.453 130 K N -0.577 119.862 120.400 0.066 0.000 2.063 130 K HA -0.193 4.127 4.320 0.000 0.000 0.208 130 K C 1.783 178.340 176.600 -0.071 0.000 1.048 130 K CA 1.130 57.377 56.287 -0.066 0.000 0.928 130 K CB -0.151 32.218 32.500 -0.219 0.000 0.713 130 K HN 0.233 nan 8.250 nan 0.000 0.442 131 Y N 0.076 120.490 120.300 0.190 0.000 2.263 131 Y HA -0.047 4.503 4.550 0.000 0.000 0.292 131 Y C 2.353 178.439 175.900 0.311 0.000 1.130 131 Y CA 1.012 59.267 58.100 0.259 0.000 1.179 131 Y CB -0.368 38.284 38.460 0.320 0.000 0.998 131 Y HN 0.169 nan 8.280 nan 0.000 0.532 132 A N 0.380 123.414 122.820 0.357 0.000 1.930 132 A HA -0.213 4.108 4.320 0.000 0.000 0.217 132 A C 1.931 179.660 177.584 0.240 0.000 1.175 132 A CA 1.884 54.084 52.037 0.270 0.000 0.627 132 A CB -0.904 18.194 19.000 0.163 0.000 0.815 132 A HN 0.606 nan 8.150 nan 0.000 0.443 133 N N 0.167 118.966 118.700 0.165 0.000 2.084 133 N HA -0.095 4.645 4.740 0.000 0.000 0.190 133 N C 2.034 177.601 175.510 0.096 0.000 1.030 133 N CA 0.993 54.106 53.050 0.104 0.000 0.849 133 N CB -0.267 38.251 38.487 0.051 0.000 1.012 133 N HN 0.484 nan 8.380 nan 0.000 0.423 134 A N 0.646 123.517 122.820 0.085 0.000 1.908 134 A HA -0.163 4.157 4.320 0.000 0.000 0.218 134 A C 1.667 179.229 177.584 -0.036 0.000 1.181 134 A CA 1.236 53.269 52.037 -0.006 0.000 0.627 134 A CB -1.004 17.973 19.000 -0.039 0.000 0.818 134 A HN 0.456 nan 8.150 nan 0.000 0.445 135 W N -0.532 120.800 121.300 0.054 0.000 2.467 135 W HA 0.116 4.776 4.660 0.000 0.000 0.275 135 W C 2.663 179.216 176.519 0.056 0.000 1.239 135 W CA 1.064 58.442 57.345 0.056 0.000 1.266 135 W CB -0.071 29.433 29.460 0.073 0.000 1.112 135 W HN 0.385 nan 8.180 nan 0.000 0.576 136 A N 0.287 123.257 122.820 0.250 0.000 1.969 136 A HA -0.178 4.143 4.320 0.000 0.000 0.218 136 A C 1.870 179.517 177.584 0.106 0.000 1.169 136 A CA 1.464 53.606 52.037 0.175 0.000 0.635 136 A CB -0.466 18.613 19.000 0.132 0.000 0.810 136 A HN 0.286 nan 8.150 nan 0.000 0.445 137 K N -0.970 119.460 120.400 0.050 0.000 2.217 137 K HA -0.003 4.318 4.320 0.000 0.000 0.202 137 K C 1.785 178.357 176.600 -0.047 0.000 1.051 137 K CA 0.950 57.233 56.287 -0.008 0.000 0.952 137 K CB -0.206 32.270 32.500 -0.040 0.000 0.736 137 K HN 0.400 nan 8.250 nan 0.000 0.453 138 L N 0.792 121.980 121.223 -0.059 0.000 2.072 138 L HA -0.092 4.248 4.340 0.000 0.000 0.205 138 L C 1.902 178.755 176.870 -0.028 0.000 1.079 138 L CA 1.410 56.181 54.840 -0.116 0.000 0.752 138 L CB -0.226 41.713 42.059 -0.199 0.000 0.906 138 L HN -0.152 nan 8.230 nan 0.000 0.436 139 V N 0.245 120.227 119.914 0.114 0.000 2.490 139 V HA -0.243 3.877 4.120 0.000 0.000 0.250 139 V C 2.796 178.966 176.094 0.126 0.000 1.061 139 V CA 1.430 63.857 62.300 0.212 0.000 1.064 139 V CB -1.320 30.679 31.823 0.294 0.000 0.670 139 V HN 0.588 nan 8.190 nan 0.000 0.461 140 A N -0.174 122.682 122.820 0.060 0.000 1.972 140 A HA -0.135 4.185 4.320 0.000 0.000 0.219 140 A C 2.364 179.913 177.584 -0.058 0.000 1.169 140 A CA 1.842 53.889 52.037 0.017 0.000 0.635 140 A CB -0.538 18.468 19.000 0.010 0.000 0.810 140 A HN 0.361 nan 8.150 nan 0.000 0.446 141 V N -0.430 119.416 119.914 -0.113 0.000 2.343 141 V HA -0.214 3.906 4.120 0.000 0.000 0.247 141 V C 2.508 178.458 176.094 -0.241 0.000 1.051 141 V CA 1.995 64.180 62.300 -0.193 0.000 1.036 141 V CB -0.696 30.963 31.823 -0.273 0.000 0.654 141 V HN 0.383 nan 8.190 nan 0.000 0.451 142 V N -0.603 119.152 119.914 -0.264 0.000 2.453 142 V HA -0.242 3.878 4.120 0.000 0.000 0.247 142 V C 2.405 178.296 176.094 -0.340 0.000 1.048 142 V CA 1.593 63.686 62.300 -0.345 0.000 1.049 142 V CB -0.681 30.900 31.823 -0.404 0.000 0.672 142 V HN 0.559 nan 8.190 nan 0.000 0.457 143 Q N 0.137 119.802 119.800 -0.225 0.000 2.124 143 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 143 Q C 2.380 178.306 176.000 -0.123 0.000 0.977 143 Q CA 1.684 57.393 55.803 -0.156 0.000 0.850 143 Q CB -0.390 28.347 28.738 -0.002 0.000 0.901 143 Q HN 0.673 nan 8.270 nan 0.000 0.429 144 A N 0.651 123.403 122.820 -0.114 0.000 2.070 144 A HA -0.039 4.281 4.320 0.000 0.000 0.220 144 A C 2.070 179.594 177.584 -0.099 0.000 1.159 144 A CA 1.440 53.423 52.037 -0.090 0.000 0.656 144 A CB -0.338 18.608 19.000 -0.089 0.000 0.800 144 A HN 0.373 nan 8.150 nan 0.000 0.453 145 A N -1.152 121.586 122.820 -0.136 0.000 2.195 145 A HA 0.508 4.829 4.320 0.000 0.000 0.210 145 A C 0.984 178.505 177.584 -0.105 0.000 1.165 145 A CA -0.079 51.888 52.037 -0.117 0.000 0.806 145 A CB -0.112 18.810 19.000 -0.130 0.000 0.847 145 A HN 0.410 nan 8.150 nan 0.000 0.482 146 L N 0.000 121.144 121.223 -0.132 0.000 2.949 146 L HA 0.000 4.340 4.340 0.000 0.000 0.249 146 L CA 0.000 54.773 54.840 -0.112 0.000 0.813 146 L CB 0.000 41.955 42.059 -0.173 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502