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 2qyf_1_B DATA FIRST_RESID 54 DATA SEQUENCE CXVPVVFPGP VXQEGCCQFT CELLKHIXYQ RQQLPLPYEQ LKHXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX CQQALAELES VLSHLEDFFA RTLVPRVLIL DATA SEQUENCE LGGNALSPKE FYELDLSLLA PXXXDQSLST AACLRRLFRA IFXADAFSEL DATA SEQUENCE QAPPLXGTVV XAQGHRNCGE DWFRPKLNYR VPSRGHKLTV TLSCGRPSIR DATA SEQUENCE TTAWEDYIWF QAPVTFKGF 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 54 C HA 0.000 nan 4.460 nan 0.000 0.325 54 C C 0.000 175.024 174.990 0.057 0.000 1.270 54 C CA 0.000 59.027 59.018 0.015 0.000 1.963 54 C CB 0.000 27.709 27.740 -0.052 0.000 2.134 57 P HA 0.599 nan 4.420 nan 0.000 0.286 57 P C -1.158 176.047 177.300 -0.158 0.000 1.261 57 P CA -0.445 62.597 63.100 -0.097 0.000 0.821 57 P CB 2.282 33.938 31.700 -0.075 0.000 1.013 58 V N 3.308 123.071 119.914 -0.252 0.000 2.443 58 V HA 0.243 4.366 4.120 0.005 0.000 0.293 58 V C -0.029 175.748 176.094 -0.528 0.000 1.021 58 V CA -0.673 61.371 62.300 -0.426 0.000 0.848 58 V CB 2.087 33.551 31.823 -0.598 0.000 0.998 58 V HN 0.258 nan 8.190 nan 0.000 0.424 59 V N 5.432 125.101 119.914 -0.408 0.000 2.304 59 V HA 0.449 4.572 4.120 0.005 0.000 0.278 59 V C -0.225 175.727 176.094 -0.237 0.000 1.018 59 V CA -0.505 61.625 62.300 -0.283 0.000 0.814 59 V CB 0.857 32.609 31.823 -0.119 0.000 1.021 59 V HN 0.668 nan 8.190 nan 0.000 0.440 60 F N 6.449 126.385 119.950 -0.024 0.000 2.529 60 F HA 0.240 4.767 4.527 -0.000 0.000 0.365 60 F C -0.637 175.163 175.800 0.000 0.000 1.102 60 F CA -1.530 56.460 58.000 -0.017 0.000 1.271 60 F CB 0.801 39.797 39.000 -0.006 0.000 1.120 60 F HN 0.364 nan 8.300 nan 0.000 0.579 61 P HA 0.067 nan 4.420 nan 0.000 0.239 61 P C 0.248 177.606 177.300 0.097 0.000 1.184 61 P CA 0.619 63.780 63.100 0.101 0.000 0.760 61 P CB 0.237 31.984 31.700 0.079 0.000 0.884 62 G N 0.150 109.026 108.800 0.127 0.000 2.649 62 G HA2 0.487 4.450 3.960 0.005 0.000 0.290 62 G HA3 0.487 4.450 3.960 0.005 0.000 0.290 62 G C -3.397 171.566 174.900 0.104 0.000 1.426 62 G CA -1.321 43.832 45.100 0.089 0.000 0.794 62 G HN -0.283 nan 8.290 nan 0.000 0.483 63 P HA 0.313 nan 4.420 nan 0.000 0.271 63 P C 0.150 177.470 177.300 0.032 0.000 1.216 63 P CA -0.035 63.106 63.100 0.068 0.000 0.771 63 P CB 1.748 33.477 31.700 0.049 0.000 0.864 67 E N 0.294 120.396 120.200 -0.163 0.000 2.216 67 E HA -0.026 4.327 4.350 0.005 0.000 0.192 67 E C 1.582 177.969 176.600 -0.355 0.000 0.988 67 E CA 0.825 57.105 56.400 -0.200 0.000 0.834 67 E CB 0.053 29.675 29.700 -0.131 0.000 0.772 67 E HN 0.474 nan 8.360 nan 0.000 0.479 68 G N 1.296 109.840 108.800 -0.427 0.000 2.459 68 G HA2 -0.307 3.656 3.960 0.005 0.000 0.217 68 G HA3 -0.307 3.656 3.960 0.005 0.000 0.217 68 G C 1.717 175.791 174.900 -1.377 0.000 1.183 68 G CA 0.996 45.606 45.100 -0.817 0.000 0.776 68 G HN 0.309 nan 8.290 nan 0.000 0.552 69 C N -0.542 118.239 119.300 -0.866 0.000 2.440 69 C HA -0.010 4.453 4.460 0.005 0.000 0.278 69 C C 3.039 177.561 174.990 -0.780 0.000 1.295 69 C CA 0.425 59.064 59.018 -0.633 0.000 1.738 69 C CB -1.233 26.495 27.740 -0.020 0.000 1.987 69 C HN 0.645 nan 8.230 nan 0.000 0.492 70 C N 0.642 119.293 119.300 -1.081 0.000 2.398 70 C HA -0.201 4.262 4.460 0.005 0.000 0.276 70 C C 2.803 177.421 174.990 -0.621 0.000 1.222 70 C CA 1.579 59.835 59.018 -1.269 0.000 1.746 70 C CB -1.411 25.851 27.740 -0.796 0.000 2.039 70 C HN 0.635 nan 8.230 nan 0.000 0.470 71 Q N -0.996 118.514 119.800 -0.483 0.000 2.119 71 Q HA -0.129 4.213 4.340 0.005 0.000 0.201 71 Q C 2.054 178.030 176.000 -0.040 0.000 0.972 71 Q CA 1.574 57.231 55.803 -0.244 0.000 0.847 71 Q CB -0.304 28.308 28.738 -0.209 0.000 0.903 71 Q HN 0.708 nan 8.270 nan 0.000 0.433 72 F N 0.407 120.297 119.950 -0.099 0.000 2.126 72 F HA -0.179 4.354 4.527 0.010 0.000 0.299 72 F C 2.481 178.258 175.800 -0.038 0.000 1.096 72 F CA 1.204 59.172 58.000 -0.053 0.000 1.255 72 F CB -1.331 37.655 39.000 -0.022 0.000 0.997 72 F HN 0.008 nan 8.300 nan 0.000 0.479 73 T N -0.888 113.718 114.554 0.087 0.000 2.770 73 T HA -0.148 4.205 4.350 0.005 0.000 0.263 73 T C 2.237 176.981 174.700 0.075 0.000 1.039 73 T CA 1.613 63.770 62.100 0.095 0.000 1.142 73 T CB -0.813 68.095 68.868 0.066 0.000 0.868 73 T HN 0.305 nan 8.240 nan 0.000 0.435 74 C N 1.586 120.883 119.300 -0.006 0.000 2.440 74 C HA 0.022 4.485 4.460 0.005 0.000 0.278 74 C C 2.810 177.810 174.990 0.016 0.000 1.295 74 C CA 0.315 59.322 59.018 -0.018 0.000 1.738 74 C CB -0.797 26.895 27.740 -0.080 0.000 1.987 74 C HN 0.507 nan 8.230 nan 0.000 0.492 75 E N 0.575 120.843 120.200 0.114 0.000 2.112 75 E HA -0.084 4.269 4.350 0.005 0.000 0.190 75 E C 2.000 178.851 176.600 0.419 0.000 0.979 75 E CA 0.580 57.125 56.400 0.242 0.000 0.814 75 E CB -0.635 29.296 29.700 0.386 0.000 0.762 75 E HN 0.543 nan 8.360 nan 0.000 0.460 76 L N 1.094 122.522 121.223 0.343 0.000 2.017 76 L HA -0.155 4.188 4.340 0.005 0.000 0.208 76 L C 2.334 179.338 176.870 0.224 0.000 1.073 76 L CA 1.254 56.280 54.840 0.311 0.000 0.745 76 L CB -0.746 41.403 42.059 0.151 0.000 0.894 76 L HN 0.124 nan 8.230 nan 0.000 0.432 77 L N -0.022 121.278 121.223 0.128 0.000 1.971 77 L HA -0.285 4.058 4.340 0.005 0.000 0.215 77 L C 2.487 179.351 176.870 -0.011 0.000 1.072 77 L CA 2.107 56.975 54.840 0.046 0.000 0.758 77 L CB -0.876 41.196 42.059 0.021 0.000 0.889 77 L HN 0.287 nan 8.230 nan 0.000 0.433 78 K N -1.530 118.849 120.400 -0.035 0.000 2.059 78 K HA -0.301 4.022 4.320 0.005 0.000 0.212 78 K C 2.227 178.853 176.600 0.043 0.000 1.050 78 K CA 1.904 58.155 56.287 -0.060 0.000 0.927 78 K CB -0.531 31.910 32.500 -0.099 0.000 0.714 78 K HN 0.525 nan 8.250 nan 0.000 0.447 79 H N 0.666 119.736 119.070 -0.000 0.000 2.321 79 H HA 0.033 4.593 4.556 0.007 0.000 0.300 79 H C 0.767 175.971 175.328 -0.206 0.000 1.087 79 H CA 1.067 57.096 56.048 -0.032 0.000 1.319 79 H CB -0.128 29.725 29.762 0.152 0.000 1.379 79 H HN -0.000 nan 8.280 nan 0.000 0.501 83 Q N 1.181 120.609 119.800 -0.620 0.000 2.170 83 Q HA -0.010 4.333 4.340 0.005 0.000 0.203 83 Q C 0.892 176.584 176.000 -0.513 0.000 0.976 83 Q CA 1.284 56.645 55.803 -0.738 0.000 0.858 83 Q CB -0.078 27.941 28.738 -1.199 0.000 0.907 83 Q HN 0.390 nan 8.270 nan 0.000 0.433 84 R N 0.728 120.990 120.500 -0.395 0.000 2.426 84 R HA 0.110 4.453 4.340 0.005 0.000 0.263 84 R C -0.034 176.166 176.300 -0.166 0.000 0.961 84 R CA -0.088 55.905 56.100 -0.178 0.000 1.086 84 R CB 0.004 30.276 30.300 -0.048 0.000 1.186 84 R HN 0.325 nan 8.270 nan 0.000 0.537 85 Q N 0.065 119.696 119.800 -0.281 0.000 2.487 85 Q HA -0.192 4.151 4.340 0.005 0.000 0.279 85 Q C 0.407 176.326 176.000 -0.135 0.000 1.228 85 Q CA 0.606 56.262 55.803 -0.245 0.000 0.873 85 Q CB -0.911 27.708 28.738 -0.199 0.000 1.260 85 Q HN 0.212 nan 8.270 nan 0.000 0.471 86 Q N -0.547 119.212 119.800 -0.069 0.000 2.408 86 Q HA 0.227 4.570 4.340 0.005 0.000 0.205 86 Q C 0.337 176.354 176.000 0.029 0.000 0.919 86 Q CA 0.721 56.555 55.803 0.052 0.000 0.932 86 Q CB 0.753 29.626 28.738 0.225 0.000 1.058 86 Q HN 0.503 nan 8.270 nan 0.000 0.517 87 L N 1.468 122.647 121.223 -0.073 0.000 2.408 87 L HA 0.309 4.652 4.340 0.005 0.000 0.268 87 L C -1.810 174.967 176.870 -0.155 0.000 0.986 87 L CA -1.679 53.065 54.840 -0.159 0.000 0.820 87 L CB 2.697 44.819 42.059 0.103 0.000 1.303 87 L HN -0.207 nan 8.230 nan 0.000 0.411 88 P HA 0.097 nan 4.420 nan 0.000 0.235 88 P C -0.125 177.238 177.300 0.104 0.000 1.177 88 P CA 0.713 63.752 63.100 -0.102 0.000 0.785 88 P CB 1.070 32.666 31.700 -0.172 0.000 0.885 89 L N -1.110 120.184 121.223 0.119 0.000 2.465 89 L HA 0.473 4.816 4.340 0.005 0.000 0.257 89 L C -2.741 174.099 176.870 -0.051 0.000 0.988 89 L CA -2.889 51.975 54.840 0.041 0.000 0.827 89 L CB 2.620 44.656 42.059 -0.038 0.000 1.397 89 L HN -0.406 nan 8.230 nan 0.000 0.410 90 P HA -0.106 nan 4.420 nan 0.000 0.266 90 P C 0.071 177.358 177.300 -0.022 0.000 1.186 90 P CA 0.269 63.197 63.100 -0.287 0.000 0.767 90 P CB 0.319 31.793 31.700 -0.376 0.000 0.820 91 Y N 2.843 123.113 120.300 -0.049 0.000 2.139 91 Y HA -0.303 4.249 4.550 0.004 0.000 0.282 91 Y C 2.104 178.005 175.900 0.003 0.000 1.179 91 Y CA 2.079 60.178 58.100 -0.002 0.000 1.161 91 Y CB -0.157 38.298 38.460 -0.009 0.000 0.970 91 Y HN 0.339 nan 8.280 nan 0.000 0.511 92 E N -0.160 120.089 120.200 0.082 0.000 2.285 92 E HA -0.112 4.241 4.350 0.005 0.000 0.194 92 E C 2.012 178.624 176.600 0.020 0.000 0.997 92 E CA 0.966 57.379 56.400 0.022 0.000 0.845 92 E CB -0.052 29.704 29.700 0.094 0.000 0.782 92 E HN 0.659 nan 8.360 nan 0.000 0.491 93 Q N -0.442 119.358 119.800 -0.000 0.000 2.187 93 Q HA 0.001 4.344 4.340 0.005 0.000 0.199 93 Q C 1.974 177.889 176.000 -0.141 0.000 0.957 93 Q CA 0.698 56.511 55.803 0.017 0.000 0.857 93 Q CB 0.101 28.814 28.738 -0.043 0.000 0.929 93 Q HN 0.324 nan 8.270 nan 0.000 0.453 94 L N 0.618 121.762 121.223 -0.133 0.000 2.217 94 L HA -0.123 4.220 4.340 0.005 0.000 0.211 94 L C 1.979 178.744 176.870 -0.174 0.000 1.107 94 L CA 0.661 55.414 54.840 -0.145 0.000 0.783 94 L CB -0.211 41.801 42.059 -0.078 0.000 0.919 94 L HN 0.085 nan 8.230 nan 0.000 0.442 95 K N -0.146 120.138 120.400 -0.193 0.000 2.442 95 K HA -0.076 4.247 4.320 0.005 0.000 0.198 95 K C 0.617 177.222 176.600 0.008 0.000 1.044 95 K CA 0.570 56.767 56.287 -0.150 0.000 0.948 95 K CB -0.358 32.031 32.500 -0.184 0.000 0.762 95 K HN 0.539 nan 8.250 nan 0.000 0.472 125 Q N 0.150 119.826 119.800 -0.206 0.000 2.210 125 Q HA 0.122 4.465 4.340 0.005 0.000 0.252 125 Q C 1.618 177.559 176.000 -0.098 0.000 0.811 125 Q CA 0.362 56.099 55.803 -0.109 0.000 0.953 125 Q CB 0.445 29.143 28.738 -0.067 0.000 1.136 125 Q HN 0.744 nan 8.270 nan 0.000 0.491 126 Q N 1.445 121.161 119.800 -0.140 0.000 2.016 126 Q HA -0.066 4.277 4.340 0.005 0.000 0.200 126 Q C 1.986 177.941 176.000 -0.075 0.000 0.978 126 Q CA 1.670 57.414 55.803 -0.098 0.000 0.833 126 Q CB -0.056 28.615 28.738 -0.111 0.000 0.895 126 Q HN 0.367 nan 8.270 nan 0.000 0.427 127 A N 0.380 123.089 122.820 -0.184 0.000 2.019 127 A HA -0.140 4.183 4.320 0.005 0.000 0.219 127 A C 1.964 179.704 177.584 0.260 0.000 1.164 127 A CA 0.982 52.995 52.037 -0.040 0.000 0.644 127 A CB -0.597 18.225 19.000 -0.298 0.000 0.805 127 A HN 0.520 nan 8.150 nan 0.000 0.449 128 L N -1.078 120.222 121.223 0.129 0.000 2.156 128 L HA -0.011 4.332 4.340 0.005 0.000 0.208 128 L C 2.703 179.677 176.870 0.174 0.000 1.095 128 L CA 1.194 56.153 54.840 0.198 0.000 0.770 128 L CB -0.239 41.865 42.059 0.074 0.000 0.914 128 L HN 0.359 nan 8.230 nan 0.000 0.439 129 A N -0.418 122.465 122.820 0.104 0.000 1.930 129 A HA -0.244 4.079 4.320 0.005 0.000 0.217 129 A C 2.125 179.782 177.584 0.121 0.000 1.175 129 A CA 1.662 53.750 52.037 0.085 0.000 0.627 129 A CB -0.496 18.529 19.000 0.042 0.000 0.815 129 A HN 0.523 nan 8.150 nan 0.000 0.443 130 E N -0.387 119.919 120.200 0.176 0.000 2.051 130 E HA -0.182 4.171 4.350 0.005 0.000 0.192 130 E C 1.785 178.551 176.600 0.277 0.000 0.991 130 E CA 1.290 57.834 56.400 0.240 0.000 0.799 130 E CB -0.330 29.540 29.700 0.283 0.000 0.748 130 E HN 0.339 nan 8.360 nan 0.000 0.449 131 L N 1.356 122.760 121.223 0.300 0.000 2.017 131 L HA -0.122 4.221 4.340 0.005 0.000 0.208 131 L C 1.993 178.900 176.870 0.060 0.000 1.073 131 L CA 1.975 56.858 54.840 0.072 0.000 0.745 131 L CB -0.855 41.123 42.059 -0.134 0.000 0.894 131 L HN 0.242 nan 8.230 nan 0.000 0.432 132 E N -1.239 119.040 120.200 0.131 0.000 2.114 132 E HA -0.288 4.065 4.350 0.005 0.000 0.199 132 E C 2.263 178.854 176.600 -0.014 0.000 1.008 132 E CA 1.630 58.080 56.400 0.084 0.000 0.810 132 E CB -0.149 29.604 29.700 0.089 0.000 0.739 132 E HN 0.553 nan 8.360 nan 0.000 0.456 133 S N -0.135 115.562 115.700 -0.006 0.000 2.345 133 S HA -0.115 4.358 4.470 0.005 0.000 0.219 133 S C 2.146 176.690 174.600 -0.094 0.000 1.031 133 S CA 1.041 59.182 58.200 -0.098 0.000 0.984 133 S CB -0.188 63.019 63.200 0.011 0.000 0.874 133 S HN 0.102 nan 8.310 nan 0.000 0.451 134 V N 2.275 122.226 119.914 0.061 0.000 2.282 134 V HA -0.201 3.922 4.120 0.005 0.000 0.249 134 V C 2.476 178.631 176.094 0.103 0.000 1.057 134 V CA 2.148 64.531 62.300 0.138 0.000 1.032 134 V CB -0.744 31.208 31.823 0.214 0.000 0.645 134 V HN 0.478 nan 8.190 nan 0.000 0.447 135 L N -0.449 120.785 121.223 0.018 0.000 2.017 135 L HA -0.171 4.172 4.340 0.005 0.000 0.208 135 L C 2.714 179.581 176.870 -0.004 0.000 1.073 135 L CA 1.953 56.790 54.840 -0.005 0.000 0.745 135 L CB -0.705 41.297 42.059 -0.096 0.000 0.894 135 L HN 0.358 nan 8.230 nan 0.000 0.432 136 S N -1.024 114.624 115.700 -0.086 0.000 2.368 136 S HA -0.226 4.247 4.470 0.005 0.000 0.225 136 S C 1.902 176.412 174.600 -0.151 0.000 1.030 136 S CA 1.336 59.446 58.200 -0.150 0.000 0.999 136 S CB -0.304 62.740 63.200 -0.260 0.000 0.844 136 S HN 0.504 nan 8.310 nan 0.000 0.459 137 H N 0.537 119.503 119.070 -0.174 0.000 2.421 137 H HA 0.064 4.623 4.556 0.005 0.000 0.298 137 H C 2.058 177.604 175.328 0.364 0.000 1.087 137 H CA 1.577 57.556 56.048 -0.114 0.000 1.330 137 H CB -0.114 29.185 29.762 -0.771 0.000 1.388 137 H HN 0.278 nan 8.280 nan 0.000 0.526 138 L N 0.528 122.051 121.223 0.499 0.000 2.042 138 L HA -0.219 4.124 4.340 0.005 0.000 0.210 138 L C 2.204 179.369 176.870 0.491 0.000 1.076 138 L CA 1.471 56.640 54.840 0.548 0.000 0.749 138 L CB -0.288 42.012 42.059 0.402 0.000 0.893 138 L HN 0.437 nan 8.230 nan 0.000 0.432 139 E N -0.138 120.218 120.200 0.260 0.000 2.058 139 E HA -0.239 4.114 4.350 0.005 0.000 0.194 139 E C 1.765 178.492 176.600 0.212 0.000 0.997 139 E CA 1.439 57.943 56.400 0.173 0.000 0.801 139 E CB -0.170 29.557 29.700 0.045 0.000 0.746 139 E HN 0.515 nan 8.360 nan 0.000 0.450 140 D N 0.383 120.908 120.400 0.208 0.000 2.117 140 D HA -0.165 4.478 4.640 0.005 0.000 0.197 140 D C 1.748 178.190 176.300 0.236 0.000 0.987 140 D CA 0.818 54.933 54.000 0.192 0.000 0.829 140 D CB -0.395 40.523 40.800 0.197 0.000 0.961 140 D HN 0.109 nan 8.370 nan 0.000 0.460 141 F N 0.390 120.443 119.950 0.172 0.000 2.102 141 F HA -0.199 4.331 4.527 0.004 0.000 0.298 141 F C 2.126 177.888 175.800 -0.064 0.000 1.105 141 F CA 1.300 59.303 58.000 0.006 0.000 1.239 141 F CB -0.250 38.676 39.000 -0.123 0.000 0.991 141 F HN -0.176 nan 8.300 nan 0.000 0.474 142 F N 0.183 120.165 119.950 0.053 0.000 2.293 142 F HA -0.106 4.424 4.527 0.006 0.000 0.300 142 F C 2.475 178.221 175.800 -0.089 0.000 1.086 142 F CA 0.908 58.875 58.000 -0.055 0.000 1.375 142 F CB -0.934 38.071 39.000 0.009 0.000 1.045 142 F HN 0.041 nan 8.300 nan 0.000 0.516 143 A N 0.001 122.888 122.820 0.112 0.000 2.019 143 A HA -0.169 4.154 4.320 0.005 0.000 0.219 143 A C 2.223 179.780 177.584 -0.046 0.000 1.164 143 A CA 1.490 53.545 52.037 0.031 0.000 0.644 143 A CB -0.450 18.573 19.000 0.038 0.000 0.805 143 A HN 0.349 nan 8.150 nan 0.000 0.449 144 R N -2.194 118.227 120.500 -0.132 0.000 2.206 144 R HA 0.125 4.468 4.340 0.005 0.000 0.198 144 R C 0.196 176.339 176.300 -0.263 0.000 0.986 144 R CA 1.004 56.991 56.100 -0.188 0.000 1.029 144 R CB 0.283 30.447 30.300 -0.226 0.000 0.966 144 R HN 0.406 nan 8.270 nan 0.000 0.487 145 T N -0.328 114.002 114.554 -0.373 0.000 2.885 145 T HA 0.345 4.698 4.350 0.005 0.000 0.322 145 T C -1.099 173.458 174.700 -0.240 0.000 1.387 145 T CA -0.728 61.181 62.100 -0.319 0.000 1.041 145 T CB 1.074 69.658 68.868 -0.473 0.000 1.287 145 T HN -0.052 nan 8.240 nan 0.000 0.491 146 L N 2.666 123.889 121.223 0.001 0.000 2.514 146 L HA 0.397 4.740 4.340 0.005 0.000 0.280 146 L C -0.219 176.624 176.870 -0.045 0.000 1.223 146 L CA -0.330 54.555 54.840 0.075 0.000 0.864 146 L CB 0.483 42.721 42.059 0.299 0.000 1.118 146 L HN 0.349 nan 8.230 nan 0.000 0.494 147 V N 4.045 123.837 119.914 -0.202 0.000 2.357 147 V HA 0.207 4.330 4.120 0.005 0.000 0.281 147 V C -1.533 174.360 176.094 -0.335 0.000 1.015 147 V CA -0.811 61.301 62.300 -0.313 0.000 0.827 147 V CB 1.482 32.899 31.823 -0.676 0.000 1.018 147 V HN 0.662 nan 8.190 nan 0.000 0.432 148 P HA 0.060 nan 4.420 nan 0.000 0.224 148 P C 0.286 177.296 177.300 -0.484 0.000 1.157 148 P CA 0.648 63.168 63.100 -0.967 0.000 0.799 148 P CB 0.666 31.228 31.700 -1.897 0.000 0.809 149 R N -1.138 119.173 120.500 -0.316 0.000 2.626 149 R HA 0.610 4.953 4.340 0.005 0.000 0.274 149 R C -1.536 174.815 176.300 0.085 0.000 1.031 149 R CA -0.781 55.270 56.100 -0.082 0.000 0.898 149 R CB 2.748 33.004 30.300 -0.074 0.000 1.222 149 R HN -0.274 nan 8.270 nan 0.000 0.455 150 V N 3.648 123.710 119.914 0.245 0.000 2.789 150 V HA 0.561 4.684 4.120 0.005 0.000 0.311 150 V C -0.644 175.666 176.094 0.359 0.000 1.073 150 V CA -0.816 61.671 62.300 0.312 0.000 0.921 150 V CB 2.251 34.241 31.823 0.279 0.000 1.009 150 V HN 0.510 nan 8.190 nan 0.000 0.426 151 L N 4.818 126.233 121.223 0.321 0.000 2.362 151 L HA 0.667 5.010 4.340 0.005 0.000 0.271 151 L C -1.085 175.920 176.870 0.225 0.000 1.002 151 L CA -0.561 54.426 54.840 0.245 0.000 0.818 151 L CB 2.343 44.412 42.059 0.017 0.000 1.298 151 L HN 0.492 nan 8.230 nan 0.000 0.420 152 I N 4.207 124.962 120.570 0.308 0.000 2.448 152 I HA 0.372 4.545 4.170 0.005 0.000 0.281 152 I C -1.025 175.325 176.117 0.388 0.000 1.027 152 I CA -0.223 61.262 61.300 0.309 0.000 1.111 152 I CB 1.690 39.870 38.000 0.299 0.000 1.236 152 I HN 0.328 nan 8.210 nan 0.000 0.452 153 L N 7.256 128.645 121.223 0.276 0.000 2.325 153 L HA 0.572 4.915 4.340 0.005 0.000 0.281 153 L C -1.003 176.005 176.870 0.230 0.000 1.004 153 L CA -0.553 54.441 54.840 0.255 0.000 0.823 153 L CB 1.555 43.685 42.059 0.118 0.000 1.236 153 L HN 0.351 nan 8.230 nan 0.000 0.415 154 L N 3.048 124.420 121.223 0.248 0.000 2.341 154 L HA 0.911 5.254 4.340 0.005 0.000 0.278 154 L C 0.627 177.584 176.870 0.145 0.000 1.005 154 L CA -0.120 54.842 54.840 0.202 0.000 0.818 154 L CB 1.580 43.780 42.059 0.236 0.000 1.259 154 L HN 0.742 nan 8.230 nan 0.000 0.418 155 G N 1.347 110.214 108.800 0.111 0.000 2.855 155 G HA2 0.334 4.297 3.960 0.005 0.000 0.352 155 G HA3 0.334 4.297 3.960 0.005 0.000 0.352 155 G C 0.391 175.330 174.900 0.066 0.000 1.415 155 G CA -0.222 44.924 45.100 0.077 0.000 0.871 155 G HN 1.496 nan 8.290 nan 0.000 0.543 156 G N -0.025 108.803 108.800 0.047 0.000 2.596 156 G HA2 0.165 4.128 3.960 0.005 0.000 0.295 156 G HA3 0.165 4.128 3.960 0.005 0.000 0.295 156 G C 0.237 175.156 174.900 0.031 0.000 1.240 156 G CA 1.376 46.498 45.100 0.036 0.000 0.985 156 G HN 2.803 nan 8.290 nan 0.000 0.555 157 N N -0.738 117.978 118.700 0.027 0.000 2.577 157 N HA 0.752 5.495 4.740 0.005 0.000 0.285 157 N C 1.178 176.705 175.510 0.029 0.000 1.309 157 N CA 0.718 53.782 53.050 0.023 0.000 0.798 157 N CB 0.950 39.444 38.487 0.012 0.000 1.463 157 N HN 1.461 nan 8.380 nan 0.000 0.518 158 A N -0.129 122.709 122.820 0.030 0.000 1.948 158 A HA -0.119 4.204 4.320 0.005 0.000 0.220 158 A C 1.769 179.425 177.584 0.119 0.000 1.177 158 A CA 1.447 53.512 52.037 0.047 0.000 0.636 158 A CB -1.132 17.866 19.000 -0.003 0.000 0.815 158 A HN 0.621 nan 8.150 nan 0.000 0.449 159 L N -1.965 119.299 121.223 0.069 0.000 2.270 159 L HA 0.100 4.442 4.340 0.005 0.000 0.210 159 L C 1.174 177.979 176.870 -0.108 0.000 1.104 159 L CA 0.850 55.645 54.840 -0.076 0.000 0.804 159 L CB 0.209 42.207 42.059 -0.101 0.000 0.937 159 L HN 0.270 nan 8.230 nan 0.000 0.450 160 S N 0.310 115.986 115.700 -0.040 0.000 2.204 160 S HA 0.319 4.792 4.470 0.005 0.000 0.147 160 S C -2.499 172.115 174.600 0.022 0.000 1.711 160 S CA -1.259 56.930 58.200 -0.019 0.000 1.274 160 S CB 0.493 63.681 63.200 -0.019 0.000 1.257 160 S HN -0.103 nan 8.310 nan 0.000 0.404 161 P HA 0.325 nan 4.420 nan 0.000 0.276 161 P C 0.512 177.874 177.300 0.104 0.000 1.244 161 P CA -0.468 62.689 63.100 0.094 0.000 0.801 161 P CB 0.867 32.657 31.700 0.150 0.000 1.006 162 K N 0.270 120.726 120.400 0.093 0.000 2.057 162 K HA -0.075 4.248 4.320 0.005 0.000 0.206 162 K C 1.065 177.711 176.600 0.078 0.000 1.050 162 K CA 1.540 57.872 56.287 0.075 0.000 0.935 162 K CB -0.064 32.474 32.500 0.064 0.000 0.715 162 K HN 0.722 nan 8.250 nan 0.000 0.439 163 E N -0.980 119.284 120.200 0.107 0.000 2.413 163 E HA 0.471 4.823 4.350 0.005 0.000 0.277 163 E C -0.923 175.747 176.600 0.117 0.000 0.958 163 E CA -1.033 55.386 56.400 0.031 0.000 0.779 163 E CB 1.710 31.392 29.700 -0.030 0.000 1.278 163 E HN -0.066 nan 8.360 nan 0.000 0.456 164 F N -0.643 119.155 119.950 -0.254 0.000 2.654 164 F HA 0.679 5.209 4.527 0.006 0.000 0.308 164 F C -2.173 173.327 175.800 -0.499 0.000 1.108 164 F CA -1.024 56.864 58.000 -0.186 0.000 0.957 164 F CB 1.294 40.292 39.000 -0.004 0.000 1.309 164 F HN 0.416 nan 8.300 nan 0.000 0.446 165 Y N 0.908 121.347 120.300 0.231 0.000 2.425 165 Y HA 0.529 5.081 4.550 0.004 0.000 0.344 165 Y C -0.578 175.499 175.900 0.295 0.000 0.969 165 Y CA -0.903 57.266 58.100 0.116 0.000 1.052 165 Y CB 2.163 40.709 38.460 0.143 0.000 1.215 165 Y HN 0.811 nan 8.280 nan 0.000 0.451 166 E N 2.741 123.164 120.200 0.372 0.000 2.199 166 E HA 0.565 4.918 4.350 0.005 0.000 0.269 166 E C -2.054 174.709 176.600 0.272 0.000 0.899 166 E CA -1.044 55.578 56.400 0.370 0.000 0.772 166 E CB 1.568 31.515 29.700 0.412 0.000 1.155 166 E HN 0.575 nan 8.360 nan 0.000 0.408 167 L N 4.399 125.772 121.223 0.250 0.000 2.298 167 L HA 0.418 4.761 4.340 0.005 0.000 0.284 167 L C -1.369 175.597 176.870 0.160 0.000 1.013 167 L CA -0.395 54.558 54.840 0.189 0.000 0.824 167 L CB 1.437 43.616 42.059 0.200 0.000 1.221 167 L HN 0.516 nan 8.230 nan 0.000 0.418 168 D N 4.740 125.207 120.400 0.113 0.000 2.392 168 D HA 0.271 4.913 4.640 0.005 0.000 0.228 168 D C 0.211 176.536 176.300 0.042 0.000 1.074 168 D CA -0.149 53.888 54.000 0.061 0.000 0.838 168 D CB 0.969 41.803 40.800 0.058 0.000 1.067 168 D HN 0.637 nan 8.370 nan 0.000 0.511 169 L N 2.784 124.010 121.223 0.004 0.000 2.640 169 L HA 0.062 4.405 4.340 0.005 0.000 0.230 169 L C 2.101 178.947 176.870 -0.040 0.000 1.123 169 L CA -0.006 54.859 54.840 0.042 0.000 0.900 169 L CB -0.025 42.089 42.059 0.092 0.000 1.146 169 L HN 0.356 nan 8.230 nan 0.000 0.484 170 S N 0.281 115.888 115.700 -0.155 0.000 2.419 170 S HA -0.127 4.346 4.470 0.005 0.000 0.233 170 S C 1.676 176.401 174.600 0.208 0.000 1.016 170 S CA 0.910 58.986 58.200 -0.207 0.000 0.974 170 S CB -0.388 62.606 63.200 -0.343 0.000 0.786 170 S HN 0.472 nan 8.310 nan 0.000 0.492 171 L N 0.731 122.043 121.223 0.150 0.000 2.599 171 L HA 0.327 4.670 4.340 0.005 0.000 0.230 171 L C 0.646 177.621 176.870 0.176 0.000 1.141 171 L CA -0.086 54.856 54.840 0.170 0.000 0.877 171 L CB -0.361 41.765 42.059 0.112 0.000 1.009 171 L HN 0.257 nan 8.230 nan 0.000 0.447 172 L N 0.225 121.565 121.223 0.195 0.000 2.453 172 L HA 0.288 4.630 4.340 0.005 0.000 0.261 172 L C 0.935 177.915 176.870 0.185 0.000 1.179 172 L CA -0.548 54.415 54.840 0.204 0.000 0.813 172 L CB 0.550 42.751 42.059 0.237 0.000 1.110 172 L HN 0.018 nan 8.230 nan 0.000 0.466 173 A N 2.791 125.700 122.820 0.148 0.000 2.524 173 A HA 0.398 4.721 4.320 0.005 0.000 0.250 173 A C -2.049 175.605 177.584 0.118 0.000 1.078 173 A CA -0.864 51.240 52.037 0.112 0.000 0.761 173 A CB -0.763 18.285 19.000 0.081 0.000 1.012 173 A HN 0.493 nan 8.150 nan 0.000 0.500 179 Q N 1.538 121.339 119.800 0.002 0.000 2.289 179 Q HA 0.209 4.551 4.340 0.005 0.000 0.273 179 Q C 0.883 176.878 176.000 -0.007 0.000 1.029 179 Q CA 0.597 56.398 55.803 -0.004 0.000 0.896 179 Q CB 1.083 29.812 28.738 -0.016 0.000 1.182 179 Q HN 0.089 nan 8.270 nan 0.000 0.385 180 S N 4.217 119.915 115.700 -0.004 0.000 2.599 180 S HA 0.060 4.533 4.470 0.005 0.000 0.236 180 S C 0.305 174.901 174.600 -0.006 0.000 1.077 180 S CA -0.224 57.974 58.200 -0.003 0.000 0.906 180 S CB 0.089 63.292 63.200 0.005 0.000 0.804 180 S HN 0.563 nan 8.310 nan 0.000 0.497 181 L N 3.779 124.996 121.223 -0.010 0.000 2.416 181 L HA 0.581 4.924 4.340 0.005 0.000 0.272 181 L C 0.415 177.268 176.870 -0.030 0.000 1.161 181 L CA -0.762 54.069 54.840 -0.015 0.000 0.845 181 L CB -0.387 41.664 42.059 -0.012 0.000 1.119 181 L HN 0.272 nan 8.230 nan 0.000 0.464 182 S N 0.883 116.573 115.700 -0.017 0.000 2.614 182 S HA 0.293 4.766 4.470 0.005 0.000 0.265 182 S C 1.095 175.692 174.600 -0.006 0.000 1.303 182 S CA -0.037 58.154 58.200 -0.014 0.000 1.000 182 S CB 0.669 63.867 63.200 -0.003 0.000 0.935 182 S HN 0.716 nan 8.310 nan 0.000 0.551 183 T N 1.775 116.329 114.554 0.001 0.000 2.708 183 T HA -0.092 4.261 4.350 0.005 0.000 0.266 183 T C 2.210 176.979 174.700 0.114 0.000 1.037 183 T CA 1.614 63.744 62.100 0.051 0.000 1.146 183 T CB -1.007 67.846 68.868 -0.026 0.000 0.865 183 T HN 0.816 nan 8.240 nan 0.000 0.435 184 A N 1.661 124.521 122.820 0.066 0.000 1.892 184 A HA -0.007 4.316 4.320 0.005 0.000 0.218 184 A C 2.664 180.295 177.584 0.078 0.000 1.188 184 A CA 2.182 54.261 52.037 0.071 0.000 0.631 184 A CB -1.248 17.774 19.000 0.036 0.000 0.822 184 A HN 0.536 nan 8.150 nan 0.000 0.447 185 A N -1.297 121.555 122.820 0.054 0.000 1.930 185 A HA -0.141 4.182 4.320 0.005 0.000 0.217 185 A C 2.323 179.953 177.584 0.076 0.000 1.175 185 A CA 1.675 53.745 52.037 0.054 0.000 0.627 185 A CB -1.221 17.800 19.000 0.035 0.000 0.815 185 A HN 0.624 nan 8.150 nan 0.000 0.443 186 C N -0.923 118.404 119.300 0.044 0.000 2.446 186 C HA -0.022 4.441 4.460 0.005 0.000 0.277 186 C C 2.616 177.641 174.990 0.058 0.000 1.275 186 C CA 0.896 59.902 59.018 -0.020 0.000 1.727 186 C CB -1.528 26.010 27.740 -0.336 0.000 2.010 186 C HN 0.638 nan 8.230 nan 0.000 0.486 187 L N 1.274 122.578 121.223 0.136 0.000 2.013 187 L HA -0.231 4.112 4.340 0.005 0.000 0.212 187 L C 2.980 179.988 176.870 0.229 0.000 1.073 187 L CA 2.187 57.145 54.840 0.197 0.000 0.753 187 L CB -0.613 41.635 42.059 0.315 0.000 0.890 187 L HN 0.481 nan 8.230 nan 0.000 0.432 188 R N -0.280 120.328 120.500 0.180 0.000 2.148 188 R HA -0.161 4.182 4.340 0.005 0.000 0.227 188 R C 2.270 178.636 176.300 0.109 0.000 1.103 188 R CA 1.005 57.197 56.100 0.155 0.000 0.983 188 R CB -0.504 29.847 30.300 0.084 0.000 0.874 188 R HN 0.280 nan 8.270 nan 0.000 0.451 189 R N 1.181 121.740 120.500 0.100 0.000 2.073 189 R HA -0.073 4.270 4.340 0.005 0.000 0.234 189 R C 2.361 178.645 176.300 -0.027 0.000 1.134 189 R CA 1.463 57.598 56.100 0.059 0.000 0.952 189 R CB -0.297 30.078 30.300 0.126 0.000 0.850 189 R HN 0.384 nan 8.270 nan 0.000 0.433 190 L N -0.022 121.152 121.223 -0.083 0.000 2.017 190 L HA -0.168 4.175 4.340 0.005 0.000 0.208 190 L C 1.904 178.646 176.870 -0.214 0.000 1.073 190 L CA 1.579 56.264 54.840 -0.257 0.000 0.745 190 L CB -0.261 41.531 42.059 -0.444 0.000 0.894 190 L HN 0.190 nan 8.230 nan 0.000 0.432 191 F N -0.331 119.599 119.950 -0.033 0.000 2.259 191 F HA -0.138 4.387 4.527 -0.002 0.000 0.298 191 F C 2.795 178.609 175.800 0.023 0.000 1.088 191 F CA 1.108 59.090 58.000 -0.031 0.000 1.358 191 F CB -0.207 38.733 39.000 -0.101 0.000 1.040 191 F HN 0.027 nan 8.300 nan 0.000 0.505 192 R N 0.712 121.304 120.500 0.154 0.000 2.081 192 R HA -0.185 4.158 4.340 0.005 0.000 0.235 192 R C 2.336 178.720 176.300 0.140 0.000 1.131 192 R CA 1.343 57.506 56.100 0.105 0.000 0.960 192 R CB -0.465 29.858 30.300 0.039 0.000 0.856 192 R HN 0.268 nan 8.270 nan 0.000 0.436 193 A N 0.978 123.836 122.820 0.064 0.000 1.902 193 A HA -0.142 4.181 4.320 0.005 0.000 0.217 193 A C 2.140 179.760 177.584 0.061 0.000 1.181 193 A CA 1.410 53.463 52.037 0.026 0.000 0.623 193 A CB -0.450 18.509 19.000 -0.068 0.000 0.818 193 A HN 0.359 nan 8.150 nan 0.000 0.443 194 I N -2.064 118.561 120.570 0.092 0.000 2.252 194 I HA -0.098 4.075 4.170 0.005 0.000 0.245 194 I C 1.536 177.771 176.117 0.197 0.000 1.102 194 I CA 0.280 61.651 61.300 0.119 0.000 1.385 194 I CB -0.271 37.850 38.000 0.201 0.000 1.064 194 I HN 0.397 nan 8.210 nan 0.000 0.414 198 D N -0.305 120.025 120.400 -0.117 0.000 2.723 198 D HA -0.111 4.532 4.640 0.005 0.000 0.236 198 D C 0.336 176.536 176.300 -0.167 0.000 1.138 198 D CA 1.245 55.146 54.000 -0.165 0.000 0.676 198 D CB -1.488 39.235 40.800 -0.128 0.000 1.069 198 D HN 1.435 nan 8.370 nan 0.000 0.430 199 A N 0.041 122.730 122.820 -0.217 0.000 2.406 199 A HA 0.450 4.772 4.320 0.005 0.000 0.243 199 A C 0.908 178.280 177.584 -0.354 0.000 1.082 199 A CA 0.459 52.224 52.037 -0.453 0.000 0.786 199 A CB -0.039 18.510 19.000 -0.752 0.000 1.029 199 A HN 0.719 nan 8.150 nan 0.000 0.495 200 F N 0.002 119.965 119.950 0.022 0.000 3.080 200 F HA -0.233 4.295 4.527 0.002 0.000 0.292 200 F C 1.503 177.278 175.800 -0.041 0.000 0.891 200 F CA 0.895 58.890 58.000 -0.008 0.000 1.086 200 F CB -2.504 36.467 39.000 -0.048 0.000 1.095 200 F HN 0.638 nan 8.300 nan 0.000 0.633 201 S N -2.487 113.236 115.700 0.038 0.000 2.634 201 S HA 0.241 4.714 4.470 0.005 0.000 0.221 201 S C 0.385 174.988 174.600 0.004 0.000 0.952 201 S CA -0.343 57.857 58.200 0.001 0.000 0.930 201 S CB -0.085 63.089 63.200 -0.044 0.000 0.780 201 S HN 0.389 nan 8.310 nan 0.000 0.498 202 E N 1.283 121.498 120.200 0.024 0.000 2.415 202 E HA 0.217 4.570 4.350 0.005 0.000 0.263 202 E C 0.732 177.334 176.600 0.003 0.000 0.995 202 E CA 0.037 56.444 56.400 0.012 0.000 0.915 202 E CB 0.519 30.235 29.700 0.027 0.000 0.951 202 E HN 0.321 nan 8.360 nan 0.000 0.449 203 L N 1.808 123.029 121.223 -0.005 0.000 2.102 203 L HA -0.030 4.313 4.340 0.005 0.000 0.202 203 L C 1.117 177.981 176.870 -0.010 0.000 1.076 203 L CA 0.342 55.177 54.840 -0.008 0.000 0.761 203 L CB -0.056 41.998 42.059 -0.009 0.000 0.921 203 L HN 0.521 nan 8.230 nan 0.000 0.444 204 Q N 1.349 121.144 119.800 -0.008 0.000 2.364 204 Q HA 0.296 4.639 4.340 0.005 0.000 0.267 204 Q C -0.290 175.702 176.000 -0.013 0.000 0.999 204 Q CA 0.050 55.847 55.803 -0.009 0.000 0.886 204 Q CB 1.197 29.931 28.738 -0.006 0.000 1.243 204 Q HN 0.252 nan 8.270 nan 0.000 0.415 205 A N 6.118 128.927 122.820 -0.018 0.000 2.450 205 A HA 0.509 4.832 4.320 0.005 0.000 0.255 205 A C -2.137 175.437 177.584 -0.018 0.000 1.096 205 A CA -1.015 51.005 52.037 -0.027 0.000 0.778 205 A CB -0.341 18.639 19.000 -0.033 0.000 1.031 205 A HN 0.796 nan 8.150 nan 0.000 0.494 206 P HA 0.529 nan 4.420 nan 0.000 0.283 206 P C -2.698 174.599 177.300 -0.006 0.000 1.271 206 P CA -1.482 61.617 63.100 -0.002 0.000 0.841 206 P CB 0.259 31.966 31.700 0.012 0.000 1.122 207 P HA 0.272 nan 4.420 nan 0.000 0.276 207 P C 0.356 177.659 177.300 0.006 0.000 1.261 207 P CA -0.478 62.624 63.100 0.002 0.000 0.800 207 P CB 0.656 32.360 31.700 0.008 0.000 1.066 211 T N 1.518 116.184 114.554 0.187 0.000 2.770 211 T HA 0.550 4.903 4.350 0.005 0.000 0.283 211 T C 0.162 174.987 174.700 0.208 0.000 0.988 211 T CA -0.383 61.859 62.100 0.236 0.000 0.957 211 T CB 1.581 70.652 68.868 0.340 0.000 0.930 211 T HN 0.513 nan 8.240 nan 0.000 0.443 212 V N 4.641 124.650 119.914 0.158 0.000 2.439 212 V HA 0.468 4.591 4.120 0.005 0.000 0.282 212 V C 0.401 176.581 176.094 0.143 0.000 1.039 212 V CA -0.626 61.746 62.300 0.120 0.000 0.913 212 V CB 1.296 33.149 31.823 0.049 0.000 0.983 212 V HN 0.661 nan 8.190 nan 0.000 0.460 216 Q N -0.215 119.510 119.800 -0.126 0.000 2.260 216 Q HA 0.618 4.961 4.340 0.005 0.000 0.242 216 Q C 0.294 176.453 176.000 0.264 0.000 0.932 216 Q CA 0.296 56.013 55.803 -0.143 0.000 0.891 216 Q CB 1.870 30.250 28.738 -0.596 0.000 1.222 216 Q HN 1.313 nan 8.270 nan 0.000 0.453 217 G N 0.200 109.279 108.800 0.465 0.000 2.601 217 G HA2 0.086 4.049 3.960 0.005 0.000 0.291 217 G HA3 0.086 4.049 3.960 0.005 0.000 0.291 217 G C -1.835 173.132 174.900 0.113 0.000 1.456 217 G CA -0.679 44.592 45.100 0.285 0.000 0.804 217 G HN 0.619 nan 8.290 nan 0.000 0.499 218 H N 0.843 119.640 119.070 -0.455 0.000 2.964 218 H HA 0.020 4.579 4.556 0.005 0.000 0.328 218 H C 2.118 177.347 175.328 -0.165 0.000 1.030 218 H CA 0.700 56.304 56.048 -0.740 0.000 1.445 218 H CB 0.990 30.377 29.762 -0.626 0.000 1.449 218 H HN 0.726 nan 8.280 nan 0.000 0.581 219 R N 3.488 123.697 120.500 -0.485 0.000 2.133 219 R HA -0.179 4.164 4.340 0.005 0.000 0.247 219 R C 0.428 176.756 176.300 0.047 0.000 1.151 219 R CA 2.037 58.040 56.100 -0.163 0.000 0.971 219 R CB -0.054 30.087 30.300 -0.264 0.000 0.866 219 R HN 0.425 nan 8.270 nan 0.000 0.447 220 N N 0.444 119.245 118.700 0.169 0.000 2.268 220 N HA 0.028 4.771 4.740 0.005 0.000 0.204 220 N C 1.132 176.743 175.510 0.169 0.000 1.124 220 N CA 0.659 53.846 53.050 0.229 0.000 0.838 220 N CB 0.557 39.204 38.487 0.267 0.000 0.994 220 N HN 0.511 nan 8.380 nan 0.000 0.489 221 C N -1.388 117.996 119.300 0.139 0.000 2.456 221 C HA 0.316 4.779 4.460 0.005 0.000 0.279 221 C C 1.667 176.645 174.990 -0.020 0.000 1.427 221 C CA 0.412 59.418 59.018 -0.019 0.000 1.778 221 C CB -1.029 26.613 27.740 -0.164 0.000 1.842 221 C HN 0.457 nan 8.230 nan 0.000 0.531 222 G N 0.395 109.227 108.800 0.053 0.000 2.157 222 G HA2 -0.219 3.744 3.960 0.005 0.000 0.239 222 G HA3 -0.219 3.744 3.960 0.005 0.000 0.239 222 G C -0.185 174.774 174.900 0.099 0.000 0.982 222 G CA 0.415 45.559 45.100 0.073 0.000 0.650 222 G HN 0.869 nan 8.290 nan 0.000 0.527 223 E N 1.255 121.505 120.200 0.083 0.000 2.465 223 E HA 0.355 4.708 4.350 0.005 0.000 0.260 223 E C 1.043 177.788 176.600 0.241 0.000 0.980 223 E CA 0.769 57.254 56.400 0.141 0.000 0.927 223 E CB 0.451 30.148 29.700 -0.005 0.000 0.934 223 E HN 0.430 nan 8.360 nan 0.000 0.459 224 D N 2.405 122.963 120.400 0.263 0.000 2.500 224 D HA 0.077 4.720 4.640 0.005 0.000 0.217 224 D C 0.830 177.291 176.300 0.269 0.000 1.159 224 D CA -0.261 53.880 54.000 0.236 0.000 0.828 224 D CB -0.578 40.337 40.800 0.191 0.000 1.039 224 D HN 0.538 nan 8.370 nan 0.000 0.512 225 W N 0.439 121.789 121.300 0.083 0.000 3.517 225 W HA 0.419 5.082 4.660 0.004 0.000 0.234 225 W C -0.331 176.111 176.519 -0.129 0.000 0.972 225 W CA -0.275 57.007 57.345 -0.105 0.000 2.002 225 W CB 0.153 29.407 29.460 -0.345 0.000 1.018 225 W HN -0.300 nan 8.180 nan 0.000 0.712 226 F N 3.196 123.184 119.950 0.064 0.000 2.602 226 F HA 0.159 4.689 4.527 0.005 0.000 0.367 226 F C 0.969 176.823 175.800 0.090 0.000 1.126 226 F CA 0.657 58.602 58.000 -0.092 0.000 1.321 226 F CB 0.329 39.285 39.000 -0.074 0.000 1.094 226 F HN -0.338 nan 8.300 nan 0.000 0.594 227 R N 3.586 124.190 120.500 0.173 0.000 2.407 227 R HA 0.376 4.719 4.340 0.005 0.000 0.303 227 R C -2.571 173.776 176.300 0.078 0.000 0.981 227 R CA -1.930 54.239 56.100 0.116 0.000 0.905 227 R CB 1.052 31.319 30.300 -0.054 0.000 1.099 227 R HN 0.238 nan 8.270 nan 0.000 0.459 228 P HA 0.086 nan 4.420 nan 0.000 0.275 228 P C -0.882 176.284 177.300 -0.224 0.000 1.227 228 P CA -0.179 62.645 63.100 -0.460 0.000 0.781 228 P CB 0.709 32.173 31.700 -0.394 0.000 0.906 229 K N 3.107 123.388 120.400 -0.198 0.000 2.842 229 K HA 0.236 4.559 4.320 0.005 0.000 0.176 229 K C 0.789 177.416 176.600 0.045 0.000 1.080 229 K CA -0.300 55.968 56.287 -0.031 0.000 0.954 229 K CB 0.419 32.922 32.500 0.005 0.000 1.203 229 K HN 0.373 nan 8.250 nan 0.000 0.611 230 L N 0.112 121.328 121.223 -0.012 0.000 2.353 230 L HA -0.163 4.180 4.340 0.005 0.000 0.220 230 L C 0.678 177.589 176.870 0.068 0.000 1.133 230 L CA 1.494 56.340 54.840 0.010 0.000 0.798 230 L CB -0.264 41.779 42.059 -0.027 0.000 0.922 230 L HN 0.366 nan 8.230 nan 0.000 0.445 231 N N -2.408 116.337 118.700 0.076 0.000 2.204 231 N HA 0.047 4.790 4.740 0.005 0.000 0.219 231 N C -0.158 175.394 175.510 0.071 0.000 1.151 231 N CA -0.342 52.745 53.050 0.061 0.000 0.867 231 N CB 0.350 38.849 38.487 0.020 0.000 1.043 231 N HN 0.151 nan 8.380 nan 0.000 0.516 232 Y N 2.126 122.426 120.300 -0.000 0.000 2.597 232 Y HA 0.077 4.629 4.550 0.004 0.000 0.336 232 Y C 0.044 175.888 175.900 -0.093 0.000 1.216 232 Y CA 0.098 58.140 58.100 -0.096 0.000 1.463 232 Y CB 0.428 38.766 38.460 -0.202 0.000 1.303 232 Y HN -0.069 nan 8.280 nan 0.000 0.576 233 R N 4.308 124.247 120.500 -0.935 0.000 2.532 233 R HA 0.391 4.734 4.340 0.005 0.000 0.297 233 R C -1.412 174.298 176.300 -0.983 0.000 0.984 233 R CA -1.128 54.592 56.100 -0.634 0.000 0.884 233 R CB 1.826 31.913 30.300 -0.354 0.000 1.182 233 R HN 0.463 nan 8.270 nan 0.000 0.442 234 V N 4.906 124.492 119.914 -0.547 0.000 2.557 234 V HA 0.007 4.129 4.120 0.005 0.000 0.301 234 V C -1.754 174.077 176.094 -0.438 0.000 1.026 234 V CA -0.718 61.301 62.300 -0.467 0.000 1.137 234 V CB 0.008 31.749 31.823 -0.137 0.000 0.917 234 V HN 0.618 nan 8.190 nan 0.000 0.484 235 P HA 0.056 nan 4.420 nan 0.000 0.266 235 P C 0.496 177.775 177.300 -0.037 0.000 1.193 235 P CA 0.154 63.060 63.100 -0.323 0.000 0.770 235 P CB 0.453 31.921 31.700 -0.387 0.000 0.836 236 S N 1.237 116.950 115.700 0.022 0.000 2.539 236 S HA 0.155 4.628 4.470 0.005 0.000 0.221 236 S C 0.528 175.190 174.600 0.104 0.000 0.987 236 S CA -0.431 57.809 58.200 0.066 0.000 0.929 236 S CB -0.155 63.047 63.200 0.002 0.000 0.832 236 S HN 0.566 nan 8.310 nan 0.000 0.492 237 R N -1.448 119.143 120.500 0.151 0.000 2.867 237 R HA 0.760 5.103 4.340 0.005 0.000 0.268 237 R C 0.731 177.165 176.300 0.224 0.000 1.014 237 R CA -0.328 55.852 56.100 0.134 0.000 0.946 237 R CB 0.527 30.867 30.300 0.066 0.000 1.208 237 R HN 0.352 nan 8.270 nan 0.000 0.477 238 G N -0.210 108.644 108.800 0.091 0.000 2.176 238 G HA2 -0.305 3.658 3.960 0.005 0.000 0.253 238 G HA3 -0.305 3.658 3.960 0.005 0.000 0.253 238 G C -0.120 174.595 174.900 -0.308 0.000 0.979 238 G CA 0.504 45.617 45.100 0.022 0.000 0.641 238 G HN 0.917 nan 8.290 nan 0.000 0.530 239 H N 1.061 119.758 119.070 -0.622 0.000 2.964 239 H HA 0.305 4.864 4.556 0.004 0.000 0.328 239 H C 0.922 175.820 175.328 -0.716 0.000 1.030 239 H CA 0.779 56.114 56.048 -1.189 0.000 1.445 239 H CB 0.700 29.996 29.762 -0.776 0.000 1.449 239 H HN 0.156 nan 8.280 nan 0.000 0.581 240 K N 4.158 123.739 120.400 -1.365 0.000 2.344 240 K HA 0.124 4.447 4.320 0.005 0.000 0.200 240 K C -0.202 175.847 176.600 -0.919 0.000 1.132 240 K CA -0.068 55.650 56.287 -0.949 0.000 0.935 240 K CB 0.677 32.604 32.500 -0.954 0.000 1.089 240 K HN 0.488 nan 8.250 nan 0.000 0.496 241 L N 0.230 120.776 121.223 -1.128 0.000 2.545 241 L HA 0.304 4.647 4.340 0.005 0.000 0.258 241 L C -1.703 175.032 176.870 -0.224 0.000 0.942 241 L CA -0.074 54.463 54.840 -0.505 0.000 0.855 241 L CB 2.488 44.441 42.059 -0.177 0.000 1.374 241 L HN -0.105 nan 8.230 nan 0.000 0.411 242 T N 2.809 117.410 114.554 0.078 0.000 2.824 242 T HA 0.667 5.020 4.350 0.005 0.000 0.282 242 T C -1.111 173.640 174.700 0.086 0.000 0.993 242 T CA -0.420 61.787 62.100 0.178 0.000 0.967 242 T CB 1.712 70.730 68.868 0.250 0.000 0.960 242 T HN 0.301 nan 8.240 nan 0.000 0.441 243 V N 3.901 123.864 119.914 0.082 0.000 2.347 243 V HA 0.425 4.548 4.120 0.005 0.000 0.280 243 V C 0.189 176.296 176.094 0.021 0.000 1.021 243 V CA -0.713 61.600 62.300 0.021 0.000 0.847 243 V CB 1.343 33.164 31.823 -0.002 0.000 0.990 243 V HN 0.982 nan 8.190 nan 0.000 0.444 244 T N 6.892 121.438 114.554 -0.013 0.000 2.756 244 T HA 0.595 4.948 4.350 0.005 0.000 0.290 244 T C -0.227 174.434 174.700 -0.066 0.000 0.985 244 T CA -0.303 61.790 62.100 -0.013 0.000 0.955 244 T CB 0.559 69.426 68.868 -0.002 0.000 0.930 244 T HN 0.371 nan 8.240 nan 0.000 0.451 245 L N 3.503 124.706 121.223 -0.035 0.000 2.289 245 L HA 0.716 5.059 4.340 0.005 0.000 0.285 245 L C 0.581 177.462 176.870 0.017 0.000 1.049 245 L CA -0.619 54.184 54.840 -0.062 0.000 0.804 245 L CB 1.042 43.149 42.059 0.080 0.000 1.195 245 L HN 0.723 nan 8.230 nan 0.000 0.428 246 S N 0.418 116.102 115.700 -0.027 0.000 2.720 246 S HA 0.638 5.111 4.470 0.005 0.000 0.287 246 S C -0.299 174.368 174.600 0.112 0.000 1.168 246 S CA -0.682 57.555 58.200 0.062 0.000 0.832 246 S CB 1.952 65.165 63.200 0.022 0.000 1.166 246 S HN 0.789 nan 8.310 nan 0.000 0.493 247 C N -1.435 117.947 119.300 0.136 0.000 3.202 247 C HA 0.816 5.278 4.460 0.005 0.000 0.237 247 C C 1.305 176.356 174.990 0.102 0.000 2.183 247 C CA -0.418 58.699 59.018 0.165 0.000 1.352 247 C CB -0.743 27.140 27.740 0.239 0.000 2.502 247 C HN 2.304 nan 8.230 nan 0.000 0.524 248 G N 2.260 111.099 108.800 0.066 0.000 2.179 248 G HA2 -0.250 3.712 3.960 0.005 0.000 0.257 248 G HA3 -0.250 3.712 3.960 0.005 0.000 0.257 248 G C 0.110 175.038 174.900 0.046 0.000 1.010 248 G CA 0.558 45.686 45.100 0.047 0.000 0.736 248 G HN 1.116 nan 8.290 nan 0.000 0.513 249 R N -0.464 120.068 120.500 0.054 0.000 2.500 249 R HA 0.679 5.022 4.340 0.005 0.000 0.277 249 R C -0.913 175.410 176.300 0.039 0.000 1.026 249 R CA -0.932 55.196 56.100 0.047 0.000 1.058 249 R CB 0.839 31.171 30.300 0.054 0.000 1.078 249 R HN 0.156 nan 8.270 nan 0.000 0.509 250 P HA 0.020 nan 4.420 nan 0.000 0.209 250 P C -0.176 177.137 177.300 0.022 0.000 1.158 250 P CA 0.314 63.428 63.100 0.024 0.000 0.899 250 P CB 0.217 31.927 31.700 0.017 0.000 0.756 251 S N 0.407 116.117 115.700 0.016 0.000 2.718 251 S HA 0.555 5.028 4.470 0.005 0.000 0.294 251 S C -0.419 174.181 174.600 -0.000 0.000 1.157 251 S CA -0.744 57.461 58.200 0.009 0.000 1.121 251 S CB 0.175 63.377 63.200 0.004 0.000 1.015 251 S HN -0.108 nan 8.310 nan 0.000 0.479 252 I N 2.602 123.173 120.570 0.001 0.000 2.562 252 I HA 0.439 4.612 4.170 0.005 0.000 0.301 252 I C 0.767 176.862 176.117 -0.036 0.000 1.003 252 I CA -1.171 60.112 61.300 -0.028 0.000 1.127 252 I CB 1.816 39.795 38.000 -0.034 0.000 1.304 252 I HN 0.688 nan 8.210 nan 0.000 0.446 253 R N 1.610 122.066 120.500 -0.072 0.000 2.638 253 R HA -0.033 4.310 4.340 0.005 0.000 0.268 253 R C 1.340 177.611 176.300 -0.048 0.000 1.006 253 R CA 0.293 56.354 56.100 -0.064 0.000 1.088 253 R CB 0.098 30.344 30.300 -0.090 0.000 0.950 253 R HN 0.725 nan 8.270 nan 0.000 0.419 254 T N -0.141 114.402 114.554 -0.018 0.000 2.977 254 T HA -0.111 4.242 4.350 0.005 0.000 0.271 254 T C 1.245 175.950 174.700 0.009 0.000 1.105 254 T CA 1.586 63.689 62.100 0.006 0.000 1.116 254 T CB -0.127 68.748 68.868 0.011 0.000 0.878 254 T HN 0.798 nan 8.240 nan 0.000 0.509 255 T N -2.051 112.491 114.554 -0.020 0.000 3.266 255 T HA 0.726 5.079 4.350 0.005 0.000 0.278 255 T C 1.700 176.355 174.700 -0.075 0.000 1.010 255 T CA 0.217 62.307 62.100 -0.016 0.000 0.909 255 T CB 0.234 69.096 68.868 -0.009 0.000 1.122 255 T HN 0.252 nan 8.240 nan 0.000 0.536 256 A N 1.199 123.913 122.820 -0.176 0.000 1.877 256 A HA 0.051 4.374 4.320 0.005 0.000 0.216 256 A C 1.252 178.464 177.584 -0.619 0.000 1.186 256 A CA 0.669 52.407 52.037 -0.498 0.000 0.620 256 A CB -0.847 17.699 19.000 -0.757 0.000 0.822 256 A HN 0.803 nan 8.150 nan 0.000 0.443 257 W N 0.236 121.500 121.300 -0.059 0.000 3.086 257 W HA 0.409 5.072 4.660 0.004 0.000 0.436 257 W C 1.302 177.901 176.519 0.132 0.000 0.939 257 W CA -0.438 56.841 57.345 -0.110 0.000 2.108 257 W CB 0.033 29.320 29.460 -0.289 0.000 1.093 257 W HN 0.421 nan 8.180 nan 0.000 0.783 258 E N 0.826 121.159 120.200 0.221 0.000 2.086 258 E HA -0.223 4.130 4.350 0.005 0.000 0.200 258 E C 0.701 177.389 176.600 0.147 0.000 1.012 258 E CA 1.429 57.921 56.400 0.154 0.000 0.812 258 E CB 0.087 29.836 29.700 0.081 0.000 0.743 258 E HN 0.157 nan 8.360 nan 0.000 0.453 259 D N -0.935 119.566 120.400 0.168 0.000 2.395 259 D HA 0.052 4.695 4.640 0.005 0.000 0.226 259 D C -0.933 175.201 176.300 -0.277 0.000 1.146 259 D CA 0.229 54.171 54.000 -0.096 0.000 0.830 259 D CB -0.117 40.546 40.800 -0.229 0.000 0.958 259 D HN 0.114 nan 8.370 nan 0.000 0.501 260 Y N 0.598 120.869 120.300 -0.047 0.000 2.360 260 Y HA 0.451 5.004 4.550 0.006 0.000 0.337 260 Y C 0.696 176.534 175.900 -0.103 0.000 1.039 260 Y CA -1.105 56.978 58.100 -0.029 0.000 1.109 260 Y CB 1.192 39.696 38.460 0.073 0.000 1.201 260 Y HN -0.126 nan 8.280 nan 0.000 0.458 261 I N -2.144 118.415 120.570 -0.018 0.000 3.074 261 I HA 0.573 4.746 4.170 0.005 0.000 0.310 261 I C -1.469 174.555 176.117 -0.155 0.000 1.153 261 I CA -1.487 59.739 61.300 -0.124 0.000 0.993 261 I CB 1.966 39.856 38.000 -0.183 0.000 1.237 261 I HN 0.467 nan 8.210 nan 0.000 0.443 262 W N 2.424 123.694 121.300 -0.049 0.000 2.216 262 W HA 0.502 5.164 4.660 0.004 0.000 0.326 262 W C -0.849 175.521 176.519 -0.249 0.000 1.319 262 W CA 0.210 57.517 57.345 -0.063 0.000 1.213 262 W CB 0.654 30.059 29.460 -0.091 0.000 1.171 262 W HN 0.218 nan 8.180 nan 0.000 0.557 263 F N 1.434 121.480 119.950 0.159 0.000 2.561 263 F HA 0.382 4.912 4.527 0.005 0.000 0.321 263 F C 0.014 175.816 175.800 0.002 0.000 1.065 263 F CA -1.197 56.824 58.000 0.034 0.000 0.934 263 F CB 1.969 40.913 39.000 -0.094 0.000 1.215 263 F HN 0.162 nan 8.300 nan 0.000 0.471 264 Q N 1.656 121.598 119.800 0.238 0.000 2.285 264 Q HA 0.696 5.039 4.340 0.005 0.000 0.269 264 Q C -1.111 174.931 176.000 0.070 0.000 1.030 264 Q CA -1.007 54.861 55.803 0.110 0.000 0.788 264 Q CB 2.098 30.785 28.738 -0.085 0.000 1.266 264 Q HN 0.883 nan 8.270 nan 0.000 0.438 265 A N 5.004 127.852 122.820 0.047 0.000 2.567 265 A HA 0.160 4.483 4.320 0.005 0.000 0.240 265 A C -1.724 175.510 177.584 -0.582 0.000 1.053 265 A CA -0.632 51.072 52.037 -0.554 0.000 0.755 265 A CB -0.047 18.824 19.000 -0.216 0.000 0.978 265 A HN 0.712 nan 8.150 nan 0.000 0.507 266 P HA 0.053 nan 4.420 nan 0.000 0.241 266 P C 0.009 177.081 177.300 -0.380 0.000 1.191 266 P CA 0.929 63.652 63.100 -0.629 0.000 0.771 266 P CB -0.415 30.796 31.700 -0.816 0.000 0.929 267 V N -4.453 115.275 119.914 -0.311 0.000 2.823 267 V HA 0.630 4.753 4.120 0.005 0.000 0.312 267 V C -0.367 175.759 176.094 0.053 0.000 1.072 267 V CA -0.691 61.589 62.300 -0.033 0.000 0.937 267 V CB 1.545 33.450 31.823 0.135 0.000 1.013 267 V HN -0.294 nan 8.190 nan 0.000 0.430 268 T N 4.062 118.658 114.554 0.071 0.000 2.837 268 T HA 0.531 4.884 4.350 0.005 0.000 0.285 268 T C -0.743 174.057 174.700 0.166 0.000 0.984 268 T CA 0.060 62.222 62.100 0.103 0.000 1.049 268 T CB 0.878 69.776 68.868 0.049 0.000 0.947 268 T HN 0.697 nan 8.240 nan 0.000 0.472 269 F N 4.264 124.275 119.950 0.101 0.000 2.411 269 F HA 0.450 4.981 4.527 0.006 0.000 0.350 269 F C 0.274 176.141 175.800 0.111 0.000 1.114 269 F CA -0.747 57.323 58.000 0.116 0.000 1.135 269 F CB 0.541 39.622 39.000 0.135 0.000 1.120 269 F HN 0.103 nan 8.300 nan 0.000 0.495 270 K N 5.178 125.078 120.400 -0.832 0.000 2.211 270 K HA 0.318 4.641 4.320 0.005 0.000 0.275 270 K C 0.259 176.415 176.600 -0.739 0.000 1.024 270 K CA -0.411 55.538 56.287 -0.563 0.000 0.887 270 K CB 1.315 33.648 32.500 -0.278 0.000 1.084 270 K HN 0.922 nan 8.250 nan 0.000 0.463 271 G N 2.926 111.549 108.800 -0.295 0.000 2.562 271 G HA2 0.193 4.156 3.960 0.005 0.000 0.233 271 G HA3 0.193 4.156 3.960 0.005 0.000 0.233 271 G C -0.175 174.768 174.900 0.072 0.000 1.266 271 G CA 0.063 45.131 45.100 -0.054 0.000 0.852 271 G HN 0.556 nan 8.290 nan 0.000 0.581 272 F N 0.000 119.928 119.950 -0.037 0.000 2.286 272 F HA 0.000 4.530 4.527 0.005 0.000 0.279 272 F CA 0.000 57.990 58.000 -0.017 0.000 1.383 272 F CB 0.000 38.988 39.000 -0.021 0.000 1.145 272 F HN 0.000 nan 8.300 nan 0.000 0.574