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 1e30_1_A DATA FIRST_RESID 3 DATA SEQUENCE LDTTWKEATL PQVKAMLEKD TGKVSGDTVT YSGKTVHVVA AAVLPGFPFP DATA SEQUENCE SFEVHDKKNP TLEIPAGATV DVTFINTNKG FGHSFDITKK GPPYAVMPVI DATA SEQUENCE DPIVAGTGFS PVPKDGKFGY TNFTWHPTAG TYYYVCQIPG HAATGQFGKI DATA SEQUENCE VVK 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.808 176.870 -0.104 0.000 1.165 3 L CA 0.000 54.778 54.840 -0.104 0.000 0.813 3 L CB 0.000 42.016 42.059 -0.072 0.000 0.961 4 D N 1.035 121.334 120.400 -0.169 0.000 2.343 4 D HA 0.288 4.957 4.640 0.049 0.000 0.255 4 D C 0.424 176.625 176.300 -0.165 0.000 1.187 4 D CA 0.301 54.194 54.000 -0.178 0.000 0.875 4 D CB 1.194 41.860 40.800 -0.223 0.000 1.136 4 D HN 0.614 nan 8.370 nan 0.000 0.469 5 T N -0.173 114.295 114.554 -0.143 0.000 3.339 5 T HA 0.207 4.587 4.350 0.049 0.000 0.292 5 T C 0.037 174.656 174.700 -0.136 0.000 1.012 5 T CA -0.555 61.534 62.100 -0.019 0.000 0.937 5 T CB -0.196 68.726 68.868 0.090 0.000 1.164 5 T HN 0.197 nan 8.240 nan 0.000 0.509 6 T N 2.626 116.920 114.554 -0.432 0.000 2.821 6 T HA 0.449 4.829 4.350 0.049 0.000 0.307 6 T C -1.179 173.183 174.700 -0.563 0.000 1.034 6 T CA -0.516 61.389 62.100 -0.324 0.000 0.953 6 T CB 0.195 68.937 68.868 -0.210 0.000 0.968 6 T HN 0.438 nan 8.240 nan 0.000 0.462 7 W N 3.079 124.360 121.300 -0.032 0.000 2.429 7 W HA 0.528 5.168 4.660 -0.034 0.000 0.314 7 W C 0.443 176.866 176.519 -0.161 0.000 1.062 7 W CA -0.986 56.312 57.345 -0.079 0.000 1.211 7 W CB 1.034 30.493 29.460 -0.001 0.000 1.305 7 W HN 0.298 nan 8.180 nan 0.000 0.476 8 K N 2.008 122.290 120.400 -0.196 0.000 2.118 8 K HA 0.388 4.737 4.320 0.049 0.000 0.254 8 K C -0.279 176.284 176.600 -0.062 0.000 0.961 8 K CA -0.966 55.162 56.287 -0.265 0.000 0.876 8 K CB 1.647 33.776 32.500 -0.618 0.000 1.077 8 K HN 0.410 nan 8.250 nan 0.000 0.440 9 E N 0.577 120.848 120.200 0.117 0.000 2.277 9 E HA 0.499 4.878 4.350 0.049 0.000 0.274 9 E C -1.047 175.774 176.600 0.367 0.000 1.022 9 E CA -0.777 55.757 56.400 0.224 0.000 0.853 9 E CB 1.709 31.487 29.700 0.130 0.000 1.086 9 E HN 0.551 nan 8.360 nan 0.000 0.397 10 A N 1.699 124.735 122.820 0.359 0.000 2.486 10 A HA 0.493 4.842 4.320 0.049 0.000 0.300 10 A C -0.100 177.636 177.584 0.254 0.000 1.048 10 A CA -0.847 51.353 52.037 0.273 0.000 0.696 10 A CB 1.319 20.414 19.000 0.158 0.000 1.278 10 A HN 0.617 nan 8.150 nan 0.000 0.405 11 T N -0.037 114.623 114.554 0.177 0.000 2.754 11 T HA 0.379 4.758 4.350 0.049 0.000 0.286 11 T C 1.374 176.225 174.700 0.252 0.000 0.997 11 T CA 0.090 62.301 62.100 0.185 0.000 0.982 11 T CB 0.368 69.298 68.868 0.103 0.000 1.027 11 T HN 0.901 nan 8.240 nan 0.000 0.529 12 L N 0.949 122.339 121.223 0.278 0.000 1.989 12 L HA 0.044 4.413 4.340 0.049 0.000 0.211 12 L C -0.666 176.230 176.870 0.043 0.000 1.071 12 L CA 1.340 56.286 54.840 0.178 0.000 0.749 12 L CB -1.261 40.910 42.059 0.188 0.000 0.890 12 L HN 0.516 nan 8.230 nan 0.000 0.431 13 P HA -0.209 nan 4.420 nan 0.000 0.216 13 P C 1.314 178.602 177.300 -0.020 0.000 1.150 13 P CA 1.557 64.660 63.100 0.005 0.000 0.843 13 P CB -0.021 31.688 31.700 0.016 0.000 0.787 14 Q N -0.871 118.924 119.800 -0.008 0.000 2.079 14 Q HA -0.085 4.284 4.340 0.049 0.000 0.200 14 Q C 2.158 178.087 176.000 -0.119 0.000 0.974 14 Q CA 1.130 56.902 55.803 -0.051 0.000 0.840 14 Q CB -0.719 28.004 28.738 -0.025 0.000 0.898 14 Q HN 0.074 nan 8.270 nan 0.000 0.430 15 V N 1.402 121.253 119.914 -0.105 0.000 2.287 15 V HA -0.295 3.855 4.120 0.049 0.000 0.248 15 V C 2.191 178.180 176.094 -0.175 0.000 1.053 15 V CA 1.669 63.861 62.300 -0.179 0.000 1.027 15 V CB -0.458 31.224 31.823 -0.234 0.000 0.646 15 V HN 0.274 nan 8.190 nan 0.000 0.447 16 K N 0.318 120.640 120.400 -0.131 0.000 2.026 16 K HA -0.107 4.242 4.320 0.049 0.000 0.208 16 K C 2.338 178.869 176.600 -0.115 0.000 1.048 16 K CA 1.687 57.905 56.287 -0.115 0.000 0.929 16 K CB -1.029 31.425 32.500 -0.077 0.000 0.713 16 K HN 0.473 nan 8.250 nan 0.000 0.439 17 A N 1.485 124.246 122.820 -0.099 0.000 1.917 17 A HA -0.197 4.152 4.320 0.049 0.000 0.219 17 A C 2.324 179.837 177.584 -0.118 0.000 1.182 17 A CA 2.090 54.072 52.037 -0.091 0.000 0.633 17 A CB -0.495 18.462 19.000 -0.071 0.000 0.819 17 A HN 0.249 nan 8.150 nan 0.000 0.448 18 M N -0.944 118.562 119.600 -0.156 0.000 2.132 18 M HA -0.053 4.457 4.480 0.049 0.000 0.263 18 M C 2.107 178.285 176.300 -0.205 0.000 1.065 18 M CA 1.220 56.411 55.300 -0.181 0.000 1.122 18 M CB -0.482 31.962 32.600 -0.260 0.000 1.365 18 M HN 0.369 nan 8.290 nan 0.000 0.411 19 L N 0.214 121.316 121.223 -0.201 0.000 2.191 19 L HA -0.195 4.174 4.340 0.049 0.000 0.212 19 L C 2.235 178.967 176.870 -0.231 0.000 1.103 19 L CA 0.809 55.522 54.840 -0.212 0.000 0.769 19 L CB -0.646 41.300 42.059 -0.187 0.000 0.908 19 L HN 0.309 nan 8.230 nan 0.000 0.438 20 E N 0.040 120.124 120.200 -0.193 0.000 2.427 20 E HA -0.188 4.191 4.350 0.049 0.000 0.196 20 E C 1.692 178.187 176.600 -0.175 0.000 1.028 20 E CA 0.554 56.840 56.400 -0.191 0.000 0.864 20 E CB -0.097 29.525 29.700 -0.129 0.000 0.813 20 E HN 0.315 nan 8.360 nan 0.000 0.514 21 K N 1.647 121.943 120.400 -0.173 0.000 2.459 21 K HA -0.041 4.308 4.320 0.049 0.000 0.193 21 K C 0.473 176.955 176.600 -0.196 0.000 1.030 21 K CA -0.011 56.195 56.287 -0.135 0.000 1.026 21 K CB 0.169 32.614 32.500 -0.093 0.000 0.809 21 K HN -0.046 nan 8.250 nan 0.000 0.504 22 D N 0.421 120.678 120.400 -0.238 0.000 2.458 22 D HA -0.075 4.594 4.640 0.049 0.000 0.243 22 D C 0.248 176.591 176.300 0.071 0.000 1.146 22 D CA 0.673 54.608 54.000 -0.109 0.000 0.877 22 D CB 1.267 42.033 40.800 -0.056 0.000 1.176 22 D HN 0.322 nan 8.370 nan 0.000 0.461 23 T N 0.613 115.280 114.554 0.189 0.000 3.122 23 T HA 0.285 4.664 4.350 0.049 0.000 0.250 23 T C 0.940 175.661 174.700 0.036 0.000 1.067 23 T CA -0.432 61.763 62.100 0.159 0.000 0.966 23 T CB 0.383 69.367 68.868 0.192 0.000 1.002 23 T HN 0.303 nan 8.240 nan 0.000 0.542 24 G N 1.637 110.307 108.800 -0.217 0.000 2.537 24 G HA2 0.516 4.505 3.960 0.049 0.000 0.273 24 G HA3 0.516 4.505 3.960 0.049 0.000 0.273 24 G C -0.644 173.916 174.900 -0.566 0.000 1.189 24 G CA -1.107 43.501 45.100 -0.820 0.000 0.881 24 G HN 0.641 nan 8.290 nan 0.000 0.535 25 K N -0.050 120.036 120.400 -0.523 0.000 2.323 25 K HA 0.580 4.929 4.320 0.049 0.000 0.259 25 K C -1.017 175.341 176.600 -0.403 0.000 0.947 25 K CA -0.797 55.244 56.287 -0.411 0.000 0.819 25 K CB 2.254 34.621 32.500 -0.220 0.000 1.109 25 K HN 0.156 nan 8.250 nan 0.000 0.429 26 V N 2.155 121.826 119.914 -0.404 0.000 2.546 26 V HA 0.242 4.391 4.120 0.049 0.000 0.284 26 V C -0.247 175.765 176.094 -0.136 0.000 1.050 26 V CA -0.362 61.787 62.300 -0.251 0.000 0.981 26 V CB 1.327 33.032 31.823 -0.197 0.000 0.990 26 V HN 0.895 nan 8.190 nan 0.000 0.474 27 S N 2.605 118.252 115.700 -0.090 0.000 2.677 27 S HA 0.710 5.209 4.470 0.049 0.000 0.283 27 S C 0.487 175.073 174.600 -0.023 0.000 1.159 27 S CA 0.144 58.314 58.200 -0.049 0.000 1.001 27 S CB 1.439 64.614 63.200 -0.042 0.000 1.032 27 S HN 1.543 nan 8.310 nan 0.000 0.487 28 G N 3.276 112.070 108.800 -0.009 0.000 2.591 28 G HA2 -0.241 3.749 3.960 0.049 0.000 0.298 28 G HA3 -0.241 3.749 3.960 0.049 0.000 0.298 28 G C -0.382 174.527 174.900 0.016 0.000 1.195 28 G CA 0.534 45.638 45.100 0.007 0.000 0.989 28 G HN 0.682 nan 8.290 nan 0.000 0.551 29 D N 1.469 121.885 120.400 0.028 0.000 2.643 29 D HA 0.356 5.025 4.640 0.049 0.000 0.244 29 D C -0.003 176.329 176.300 0.053 0.000 1.257 29 D CA 0.492 54.519 54.000 0.045 0.000 0.831 29 D CB 0.504 41.337 40.800 0.054 0.000 1.043 29 D HN 0.269 nan 8.370 nan 0.000 0.488 30 T N 0.409 114.979 114.554 0.027 0.000 2.848 30 T HA 0.301 4.680 4.350 0.049 0.000 0.285 30 T C 0.035 174.718 174.700 -0.030 0.000 0.995 30 T CA -0.448 61.670 62.100 0.029 0.000 0.970 30 T CB 2.794 71.679 68.868 0.029 0.000 0.976 30 T HN -0.256 nan 8.240 nan 0.000 0.441 31 V N 3.973 123.871 119.914 -0.028 0.000 2.350 31 V HA 0.379 4.529 4.120 0.049 0.000 0.276 31 V C 0.408 176.367 176.094 -0.225 0.000 1.028 31 V CA -0.571 61.612 62.300 -0.196 0.000 0.860 31 V CB 1.115 32.833 31.823 -0.175 0.000 0.990 31 V HN 0.955 nan 8.190 nan 0.000 0.453 32 T N 5.551 119.927 114.554 -0.297 0.000 2.749 32 T HA 0.580 4.959 4.350 0.049 0.000 0.287 32 T C -0.665 173.851 174.700 -0.306 0.000 0.970 32 T CA -0.065 61.931 62.100 -0.174 0.000 0.980 32 T CB 0.367 69.177 68.868 -0.097 0.000 0.924 32 T HN 0.424 nan 8.240 nan 0.000 0.456 33 Y N 1.550 121.838 120.300 -0.019 0.000 2.419 33 Y HA 0.599 5.180 4.550 0.052 0.000 0.328 33 Y C 0.920 176.809 175.900 -0.019 0.000 1.162 33 Y CA -0.707 57.382 58.100 -0.018 0.000 1.174 33 Y CB 1.611 40.064 38.460 -0.013 0.000 1.228 33 Y HN 0.709 nan 8.280 nan 0.000 0.473 34 S N 0.158 115.933 115.700 0.126 0.000 2.579 34 S HA 0.925 5.424 4.470 0.049 0.000 0.272 34 S C -0.450 174.183 174.600 0.054 0.000 1.141 34 S CA -0.422 57.817 58.200 0.064 0.000 0.843 34 S CB 1.823 65.038 63.200 0.026 0.000 1.122 34 S HN 1.611 nan 8.310 nan 0.000 0.468 35 G N 1.279 110.096 108.800 0.029 0.000 2.497 35 G HA2 -0.012 3.977 3.960 0.049 0.000 0.686 35 G HA3 -0.012 3.977 3.960 0.049 0.000 0.686 35 G C -0.196 174.707 174.900 0.004 0.000 1.288 35 G CA -0.238 44.873 45.100 0.018 0.000 0.899 35 G HN 0.767 nan 8.290 nan 0.000 0.608 36 K N -0.681 119.718 120.400 -0.003 0.000 2.097 36 K HA 0.096 4.446 4.320 0.049 0.000 0.205 36 K C 1.378 177.962 176.600 -0.027 0.000 1.050 36 K CA 1.793 58.072 56.287 -0.013 0.000 0.938 36 K CB -0.119 32.377 32.500 -0.008 0.000 0.718 36 K HN 0.890 nan 8.250 nan 0.000 0.442 37 T N -0.676 113.864 114.554 -0.023 0.000 2.812 37 T HA 0.541 4.920 4.350 0.049 0.000 0.282 37 T C -0.365 174.321 174.700 -0.022 0.000 0.990 37 T CA -1.060 61.013 62.100 -0.045 0.000 0.960 37 T CB 1.605 70.445 68.868 -0.047 0.000 0.948 37 T HN -0.014 nan 8.240 nan 0.000 0.438 38 V N 0.119 120.007 119.914 -0.044 0.000 2.864 38 V HA 0.648 4.797 4.120 0.049 0.000 0.314 38 V C -0.850 175.245 176.094 0.002 0.000 1.073 38 V CA -1.002 61.306 62.300 0.014 0.000 0.956 38 V CB 1.855 33.675 31.823 -0.003 0.000 1.023 38 V HN 1.156 nan 8.190 nan 0.000 0.435 39 H N 2.088 121.131 119.070 -0.046 0.000 2.762 39 H HA 0.684 5.268 4.556 0.046 0.000 0.310 39 H C -1.410 173.877 175.328 -0.068 0.000 1.004 39 H CA -0.719 55.273 56.048 -0.093 0.000 1.267 39 H CB 1.882 31.617 29.762 -0.046 0.000 1.437 39 H HN 0.725 nan 8.280 nan 0.000 0.498 40 V N 6.515 126.356 119.914 -0.121 0.000 2.432 40 V HA 0.123 4.272 4.120 0.049 0.000 0.275 40 V C -0.107 175.819 176.094 -0.280 0.000 1.043 40 V CA -0.518 61.646 62.300 -0.226 0.000 0.925 40 V CB 1.334 32.930 31.823 -0.378 0.000 0.985 40 V HN 0.488 nan 8.190 nan 0.000 0.466 41 V N 4.974 124.728 119.914 -0.268 0.000 2.326 41 V HA 0.745 4.894 4.120 0.049 0.000 0.281 41 V C 0.316 176.301 176.094 -0.181 0.000 1.015 41 V CA -0.451 61.673 62.300 -0.294 0.000 0.823 41 V CB 1.286 32.885 31.823 -0.373 0.000 1.009 41 V HN 0.952 nan 8.190 nan 0.000 0.436 42 A N 4.072 126.790 122.820 -0.170 0.000 2.340 42 A HA 1.004 5.353 4.320 0.049 0.000 0.331 42 A C -0.071 177.578 177.584 0.109 0.000 1.140 42 A CA -0.290 51.726 52.037 -0.035 0.000 0.801 42 A CB 1.647 20.579 19.000 -0.113 0.000 1.234 42 A HN 1.279 nan 8.150 nan 0.000 0.469 43 A N 0.582 123.493 122.820 0.151 0.000 2.401 43 A HA 0.802 5.151 4.320 0.049 0.000 0.310 43 A C -0.085 177.659 177.584 0.267 0.000 1.075 43 A CA -0.041 52.053 52.037 0.094 0.000 0.746 43 A CB 1.338 20.292 19.000 -0.076 0.000 1.277 43 A HN 2.204 nan 8.150 nan 0.000 0.425 44 A N 1.139 124.080 122.820 0.203 0.000 2.279 44 A HA 0.559 4.908 4.320 0.049 0.000 0.306 44 A C 0.238 177.753 177.584 -0.115 0.000 1.300 44 A CA -0.088 51.968 52.037 0.031 0.000 0.925 44 A CB -0.625 18.354 19.000 -0.036 0.000 1.152 44 A HN 2.075 nan 8.150 nan 0.000 0.544 45 V N 3.505 123.327 119.914 -0.153 0.000 5.842 45 V HA -0.211 3.938 4.120 0.049 0.000 0.251 45 V C 0.383 176.490 176.094 0.021 0.000 0.667 45 V CA 0.618 62.887 62.300 -0.051 0.000 0.844 45 V CB -2.142 29.688 31.823 0.012 0.000 0.924 45 V HN 0.757 nan 8.190 nan 0.000 0.443 46 L N 5.485 126.697 121.223 -0.019 0.000 2.452 46 L HA 0.367 4.736 4.340 0.049 0.000 0.267 46 L C -1.315 175.682 176.870 0.212 0.000 1.188 46 L CA -1.604 53.255 54.840 0.031 0.000 0.821 46 L CB 0.654 42.679 42.059 -0.056 0.000 1.102 46 L HN 0.310 nan 8.230 nan 0.000 0.470 47 P HA 0.011 nan 4.420 nan 0.000 0.264 47 P C 0.660 178.065 177.300 0.175 0.000 1.193 47 P CA 0.661 63.846 63.100 0.142 0.000 0.763 47 P CB 0.756 32.507 31.700 0.085 0.000 0.810 48 G N 1.301 110.154 108.800 0.088 0.000 2.194 48 G HA2 -0.222 3.768 3.960 0.049 0.000 0.236 48 G HA3 -0.222 3.768 3.960 0.049 0.000 0.236 48 G C -0.241 174.535 174.900 -0.208 0.000 0.987 48 G CA -0.463 44.596 45.100 -0.069 0.000 0.635 48 G HN 0.421 nan 8.290 nan 0.000 0.520 49 F N 1.739 121.693 119.950 0.006 0.000 2.523 49 F HA 0.664 5.222 4.527 0.052 0.000 0.329 49 F C -1.773 174.028 175.800 0.002 0.000 1.061 49 F CA -2.346 55.655 58.000 0.000 0.000 0.967 49 F CB 1.630 40.628 39.000 -0.004 0.000 1.218 49 F HN -0.159 nan 8.300 nan 0.000 0.480 50 P HA 0.133 nan 4.420 nan 0.000 0.274 50 P C -1.055 176.282 177.300 0.063 0.000 1.231 50 P CA -0.201 62.955 63.100 0.094 0.000 0.790 50 P CB 0.534 32.262 31.700 0.046 0.000 0.951 51 F N 3.911 123.804 119.950 -0.096 0.000 2.404 51 F HA 0.540 5.096 4.527 0.048 0.000 0.339 51 F C -2.192 173.475 175.800 -0.221 0.000 1.105 51 F CA -2.288 55.592 58.000 -0.201 0.000 1.087 51 F CB 0.895 39.755 39.000 -0.235 0.000 1.143 51 F HN 0.191 nan 8.300 nan 0.000 0.491 52 P HA 0.456 nan 4.420 nan 0.000 0.298 52 P C -1.813 175.067 177.300 -0.701 0.000 1.314 52 P CA -0.466 61.834 63.100 -1.333 0.000 0.854 52 P CB 1.786 32.432 31.700 -1.756 0.000 1.019 53 S N 1.086 116.431 115.700 -0.593 0.000 2.596 53 S HA 0.733 5.232 4.470 0.049 0.000 0.270 53 S C -1.228 173.117 174.600 -0.424 0.000 1.155 53 S CA -0.742 57.205 58.200 -0.421 0.000 0.827 53 S CB 0.757 63.854 63.200 -0.172 0.000 1.130 53 S HN 0.117 nan 8.310 nan 0.000 0.467 54 F N 0.843 120.770 119.950 -0.039 0.000 2.443 54 F HA 0.704 5.256 4.527 0.040 0.000 0.335 54 F C 0.382 176.180 175.800 -0.003 0.000 1.104 54 F CA -0.474 57.574 58.000 0.080 0.000 1.013 54 F CB 1.705 40.917 39.000 0.353 0.000 1.136 54 F HN 0.564 nan 8.300 nan 0.000 0.470 55 E N 1.436 121.695 120.200 0.097 0.000 2.183 55 E HA 0.704 5.083 4.350 0.049 0.000 0.271 55 E C -1.291 175.291 176.600 -0.030 0.000 0.919 55 E CA -0.530 55.775 56.400 -0.158 0.000 0.781 55 E CB 2.078 31.427 29.700 -0.586 0.000 1.140 55 E HN 0.278 nan 8.360 nan 0.000 0.402 56 V N 4.121 124.031 119.914 -0.006 0.000 2.569 56 V HA 0.228 4.377 4.120 0.049 0.000 0.301 56 V C -0.137 176.009 176.094 0.087 0.000 1.044 56 V CA -0.741 61.578 62.300 0.033 0.000 0.874 56 V CB 1.457 33.321 31.823 0.068 0.000 1.002 56 V HN 0.875 nan 8.190 nan 0.000 0.424 57 H N 3.489 122.524 119.070 -0.058 0.000 2.713 57 H HA -0.186 4.399 4.556 0.048 0.000 0.311 57 H C 1.005 176.315 175.328 -0.029 0.000 1.175 57 H CA 1.315 57.331 56.048 -0.054 0.000 1.143 57 H CB -0.691 29.032 29.762 -0.066 0.000 1.434 57 H HN 1.099 nan 8.280 nan 0.000 0.418 58 D N -1.219 119.194 120.400 0.022 0.000 3.076 58 D HA -0.158 4.511 4.640 0.049 0.000 0.218 58 D C -0.468 175.932 176.300 0.168 0.000 1.156 58 D CA 1.487 55.534 54.000 0.078 0.000 0.921 58 D CB -0.113 40.774 40.800 0.144 0.000 1.113 58 D HN 0.430 nan 8.370 nan 0.000 0.418 59 K N 0.417 120.868 120.400 0.085 0.000 2.259 59 K HA 0.367 4.716 4.320 0.049 0.000 0.249 59 K C 0.085 176.729 176.600 0.074 0.000 0.942 59 K CA -0.713 55.663 56.287 0.149 0.000 0.816 59 K CB 1.717 34.290 32.500 0.122 0.000 1.155 59 K HN 0.018 nan 8.250 nan 0.000 0.428 60 K N 2.660 123.170 120.400 0.183 0.000 2.276 60 K HA 0.059 4.409 4.320 0.049 0.000 0.285 60 K C -0.486 176.185 176.600 0.119 0.000 1.062 60 K CA -0.008 56.362 56.287 0.139 0.000 0.918 60 K CB 0.211 32.864 32.500 0.256 0.000 1.055 60 K HN 0.463 nan 8.250 nan 0.000 0.477 61 N N 2.767 121.558 118.700 0.153 0.000 2.707 61 N HA -0.146 4.623 4.740 0.049 0.000 0.253 61 N C -2.481 173.150 175.510 0.202 0.000 0.998 61 N CA 0.633 53.800 53.050 0.195 0.000 0.751 61 N CB -1.085 37.385 38.487 -0.029 0.000 0.920 61 N HN 0.584 nan 8.380 nan 0.000 0.539 62 P HA 0.093 nan 4.420 nan 0.000 0.274 62 P C -0.036 177.429 177.300 0.276 0.000 1.237 62 P CA -0.002 63.221 63.100 0.205 0.000 0.793 62 P CB 0.684 32.480 31.700 0.161 0.000 0.977 63 T N 2.258 116.931 114.554 0.198 0.000 2.851 63 T HA 0.298 4.678 4.350 0.049 0.000 0.298 63 T C 0.288 175.123 174.700 0.225 0.000 0.977 63 T CA -0.118 62.110 62.100 0.214 0.000 1.126 63 T CB -0.149 68.803 68.868 0.141 0.000 0.916 63 T HN 0.180 nan 8.240 nan 0.000 0.529 64 L N 3.733 125.123 121.223 0.279 0.000 2.272 64 L HA 0.437 4.806 4.340 0.049 0.000 0.289 64 L C 0.555 177.578 176.870 0.255 0.000 1.032 64 L CA -0.549 54.473 54.840 0.303 0.000 0.810 64 L CB 0.971 43.203 42.059 0.289 0.000 1.205 64 L HN 0.561 nan 8.230 nan 0.000 0.422 65 E N 4.990 125.339 120.200 0.249 0.000 2.113 65 E HA 0.538 4.917 4.350 0.049 0.000 0.273 65 E C -0.901 175.830 176.600 0.218 0.000 0.924 65 E CA -0.355 56.151 56.400 0.177 0.000 0.764 65 E CB 2.227 31.990 29.700 0.105 0.000 1.104 65 E HN 0.462 nan 8.360 nan 0.000 0.406 66 I N 4.274 124.928 120.570 0.139 0.000 2.509 66 I HA 0.308 4.507 4.170 0.049 0.000 0.293 66 I C -2.379 173.750 176.117 0.019 0.000 1.020 66 I CA -2.747 58.598 61.300 0.075 0.000 1.088 66 I CB 2.120 40.098 38.000 -0.037 0.000 1.267 66 I HN 0.204 nan 8.210 nan 0.000 0.430 67 P HA 0.118 nan 4.420 nan 0.000 0.271 67 P C -0.625 176.645 177.300 -0.050 0.000 1.216 67 P CA -0.285 62.809 63.100 -0.010 0.000 0.771 67 P CB 0.633 32.330 31.700 -0.004 0.000 0.864 68 A N 3.205 126.005 122.820 -0.035 0.000 2.520 68 A HA 0.442 4.792 4.320 0.049 0.000 0.245 68 A C 1.530 179.081 177.584 -0.055 0.000 1.072 68 A CA 0.812 52.819 52.037 -0.050 0.000 0.761 68 A CB -1.252 17.736 19.000 -0.020 0.000 1.004 68 A HN 0.860 nan 8.150 nan 0.000 0.499 69 G N 0.615 109.369 108.800 -0.077 0.000 2.194 69 G HA2 0.159 4.148 3.960 0.049 0.000 0.236 69 G HA3 0.159 4.148 3.960 0.049 0.000 0.236 69 G C 0.595 175.458 174.900 -0.062 0.000 0.987 69 G CA 0.371 45.437 45.100 -0.056 0.000 0.635 69 G HN 2.156 nan 8.290 nan 0.000 0.520 70 A N 0.232 122.990 122.820 -0.104 0.000 2.351 70 A HA 0.680 5.030 4.320 0.049 0.000 0.257 70 A C 0.620 178.102 177.584 -0.169 0.000 1.087 70 A CA 1.036 53.006 52.037 -0.112 0.000 0.798 70 A CB 0.436 19.365 19.000 -0.119 0.000 1.033 70 A HN 0.703 nan 8.150 nan 0.000 0.488 71 T N 1.774 116.237 114.554 -0.151 0.000 2.743 71 T HA 0.439 4.818 4.350 0.049 0.000 0.293 71 T C -0.268 174.266 174.700 -0.278 0.000 0.945 71 T CA -0.096 61.835 62.100 -0.282 0.000 1.030 71 T CB 0.533 69.297 68.868 -0.173 0.000 0.912 71 T HN 0.391 nan 8.240 nan 0.000 0.483 72 V N 4.687 124.401 119.914 -0.333 0.000 2.328 72 V HA 0.271 4.421 4.120 0.049 0.000 0.278 72 V C -0.220 175.750 176.094 -0.207 0.000 1.021 72 V CA -0.975 61.190 62.300 -0.226 0.000 0.838 72 V CB 1.253 32.995 31.823 -0.136 0.000 0.999 72 V HN 0.778 nan 8.190 nan 0.000 0.447 73 D N 4.142 124.412 120.400 -0.217 0.000 2.347 73 D HA 0.377 5.046 4.640 0.049 0.000 0.235 73 D C -0.256 175.899 176.300 -0.241 0.000 1.149 73 D CA 0.060 53.903 54.000 -0.261 0.000 0.850 73 D CB 1.951 42.546 40.800 -0.342 0.000 1.061 73 D HN 0.262 nan 8.370 nan 0.000 0.487 74 V N 2.651 122.266 119.914 -0.499 0.000 2.427 74 V HA 0.377 4.526 4.120 0.049 0.000 0.286 74 V C 0.527 176.325 176.094 -0.493 0.000 1.034 74 V CA -0.449 61.468 62.300 -0.638 0.000 0.893 74 V CB 1.898 32.955 31.823 -1.276 0.000 0.982 74 V HN 0.437 nan 8.190 nan 0.000 0.452 75 T N 5.824 120.240 114.554 -0.230 0.000 2.770 75 T HA 0.506 4.886 4.350 0.049 0.000 0.283 75 T C -0.894 173.757 174.700 -0.083 0.000 0.988 75 T CA -0.134 61.933 62.100 -0.055 0.000 0.957 75 T CB 0.704 69.632 68.868 0.100 0.000 0.930 75 T HN 0.443 nan 8.240 nan 0.000 0.443 76 F N 5.168 125.046 119.950 -0.120 0.000 2.426 76 F HA 0.682 5.230 4.527 0.035 0.000 0.348 76 F C -1.173 174.769 175.800 0.238 0.000 1.124 76 F CA -1.829 56.141 58.000 -0.049 0.000 1.008 76 F CB 0.478 39.472 39.000 -0.010 0.000 1.139 76 F HN 0.424 nan 8.300 nan 0.000 0.452 77 I N 5.879 126.201 120.570 -0.413 0.000 2.406 77 I HA 0.260 4.460 4.170 0.049 0.000 0.290 77 I C -0.365 175.451 176.117 -0.502 0.000 0.999 77 I CA -0.664 60.466 61.300 -0.284 0.000 1.124 77 I CB 1.745 39.662 38.000 -0.138 0.000 1.289 77 I HN 0.600 nan 8.210 nan 0.000 0.441 78 N N 4.624 123.150 118.700 -0.291 0.000 2.469 78 N HA 0.123 4.892 4.740 0.049 0.000 0.239 78 N C 0.577 176.159 175.510 0.120 0.000 1.053 78 N CA -0.245 52.751 53.050 -0.091 0.000 0.937 78 N CB 0.805 39.303 38.487 0.020 0.000 1.163 78 N HN 0.755 nan 8.380 nan 0.000 0.509 79 T N -0.421 114.151 114.554 0.031 0.000 3.122 79 T HA 0.054 4.433 4.350 0.049 0.000 0.250 79 T C 0.439 175.258 174.700 0.198 0.000 1.067 79 T CA -0.329 61.737 62.100 -0.057 0.000 0.966 79 T CB -0.286 68.410 68.868 -0.285 0.000 1.002 79 T HN 0.303 nan 8.240 nan 0.000 0.542 80 N N 2.422 121.307 118.700 0.308 0.000 2.558 80 N HA 0.203 4.972 4.740 0.049 0.000 0.233 80 N C -0.641 175.119 175.510 0.417 0.000 1.038 80 N CA -0.447 52.835 53.050 0.387 0.000 0.934 80 N CB 0.396 39.184 38.487 0.501 0.000 1.175 80 N HN 0.290 nan 8.380 nan 0.000 0.512 81 K N 1.800 122.407 120.400 0.346 0.000 2.491 81 K HA 0.157 4.507 4.320 0.049 0.000 0.279 81 K C 1.005 177.715 176.600 0.183 0.000 1.026 81 K CA 0.910 57.334 56.287 0.229 0.000 1.070 81 K CB 0.245 32.849 32.500 0.174 0.000 0.887 81 K HN 0.792 nan 8.250 nan 0.000 0.481 82 G N 2.404 111.220 108.800 0.026 0.000 2.176 82 G HA2 -0.270 3.720 3.960 0.049 0.000 0.253 82 G HA3 -0.270 3.720 3.960 0.049 0.000 0.253 82 G C -0.343 174.275 174.900 -0.471 0.000 0.979 82 G CA -0.354 44.612 45.100 -0.223 0.000 0.641 82 G HN 0.484 nan 8.290 nan 0.000 0.530 83 F N 0.420 120.383 119.950 0.022 0.000 2.565 83 F HA 0.661 5.214 4.527 0.043 0.000 0.313 83 F C 0.730 176.444 175.800 -0.143 0.000 1.091 83 F CA -0.277 57.696 58.000 -0.044 0.000 0.915 83 F CB 2.031 41.039 39.000 0.014 0.000 1.208 83 F HN 0.245 nan 8.300 nan 0.000 0.453 84 G N 0.998 109.774 108.800 -0.039 0.000 2.425 84 G HA2 0.568 4.557 3.960 0.049 0.000 0.302 84 G HA3 0.568 4.557 3.960 0.049 0.000 0.302 84 G C -1.278 173.445 174.900 -0.295 0.000 1.159 84 G CA -0.180 44.848 45.100 -0.119 0.000 0.865 84 G HN 0.634 nan 8.290 nan 0.000 0.515 85 H N -0.896 118.258 119.070 0.141 0.000 2.980 85 H HA 0.600 5.183 4.556 0.044 0.000 0.367 85 H C -0.286 175.255 175.328 0.355 0.000 1.206 85 H CA -0.418 55.772 56.048 0.237 0.000 1.126 85 H CB 2.229 32.259 29.762 0.447 0.000 1.838 85 H HN 0.747 nan 8.280 nan 0.000 0.552 86 S N 0.649 116.605 115.700 0.426 0.000 2.709 86 S HA 0.698 5.198 4.470 0.049 0.000 0.302 86 S C -1.285 173.402 174.600 0.144 0.000 1.127 86 S CA -0.766 57.672 58.200 0.396 0.000 0.905 86 S CB 2.420 65.834 63.200 0.356 0.000 1.151 86 S HN 0.417 nan 8.310 nan 0.000 0.510 87 F N 1.201 121.004 119.950 -0.246 0.000 2.745 87 F HA 0.504 5.050 4.527 0.030 0.000 0.343 87 F C -1.739 173.926 175.800 -0.226 0.000 1.196 87 F CA -0.528 57.202 58.000 -0.450 0.000 1.021 87 F CB 1.219 39.594 39.000 -1.042 0.000 1.297 87 F HN 0.652 nan 8.300 nan 0.000 0.486 88 D N 7.508 127.729 120.400 -0.298 0.000 2.757 88 D HA 0.407 5.077 4.640 0.049 0.000 0.249 88 D C -0.347 175.771 176.300 -0.303 0.000 1.168 88 D CA -0.135 53.728 54.000 -0.228 0.000 0.870 88 D CB 2.861 43.590 40.800 -0.118 0.000 1.411 88 D HN 0.384 nan 8.370 nan 0.000 0.525 89 I N 1.221 121.607 120.570 -0.307 0.000 2.396 89 I HA 0.313 4.512 4.170 0.049 0.000 0.292 89 I C 0.692 176.725 176.117 -0.140 0.000 0.999 89 I CA 0.005 61.118 61.300 -0.312 0.000 1.310 89 I CB 1.788 39.387 38.000 -0.668 0.000 1.404 89 I HN 0.163 nan 8.210 nan 0.000 0.496 90 T N 3.750 118.337 114.554 0.056 0.000 2.821 90 T HA 0.304 4.684 4.350 0.049 0.000 0.306 90 T C 0.186 175.080 174.700 0.324 0.000 1.313 90 T CA -0.692 61.510 62.100 0.169 0.000 1.012 90 T CB 1.702 70.630 68.868 0.100 0.000 1.298 90 T HN 0.633 nan 8.240 nan 0.000 0.502 91 K N 0.506 121.052 120.400 0.244 0.000 2.400 91 K HA 0.212 4.561 4.320 0.049 0.000 0.194 91 K C 0.091 176.825 176.600 0.223 0.000 1.033 91 K CA 0.064 56.447 56.287 0.160 0.000 1.021 91 K CB 0.135 32.642 32.500 0.011 0.000 0.808 91 K HN 0.081 nan 8.250 nan 0.000 0.505 92 K N 1.570 122.076 120.400 0.175 0.000 2.383 92 K HA 0.120 4.470 4.320 0.049 0.000 0.286 92 K C 0.213 176.766 176.600 -0.078 0.000 1.051 92 K CA -0.005 56.319 56.287 0.063 0.000 0.974 92 K CB 0.844 33.385 32.500 0.067 0.000 0.968 92 K HN 0.159 nan 8.250 nan 0.000 0.475 93 G N 3.850 112.395 108.800 -0.425 0.000 2.511 93 G HA2 0.469 4.459 3.960 0.049 0.000 0.316 93 G HA3 0.469 4.459 3.960 0.049 0.000 0.316 93 G C -2.335 171.789 174.900 -1.293 0.000 1.210 93 G CA -1.270 43.114 45.100 -1.194 0.000 0.969 93 G HN 0.431 nan 8.290 nan 0.000 0.492 94 P HA 0.251 nan 4.420 nan 0.000 0.273 94 P C -2.340 174.496 177.300 -0.773 0.000 1.250 94 P CA -0.815 61.370 63.100 -1.525 0.000 0.793 94 P CB 0.110 31.078 31.700 -1.220 0.000 1.011 95 P HA 0.246 nan 4.420 nan 0.000 0.279 95 P C -1.043 175.885 177.300 -0.621 0.000 1.239 95 P CA -0.027 62.758 63.100 -0.525 0.000 0.789 95 P CB 0.258 31.821 31.700 -0.227 0.000 0.933 96 Y N 0.480 120.633 120.300 -0.244 0.000 2.310 96 Y HA 0.471 5.054 4.550 0.056 0.000 0.326 96 Y C 1.243 177.088 175.900 -0.092 0.000 1.151 96 Y CA -0.621 57.367 58.100 -0.186 0.000 1.195 96 Y CB 0.844 39.185 38.460 -0.198 0.000 1.210 96 Y HN 0.475 nan 8.280 nan 0.000 0.483 97 A N 1.944 124.812 122.820 0.081 0.000 2.346 97 A HA 0.263 4.612 4.320 0.049 0.000 0.252 97 A C 1.203 178.829 177.584 0.070 0.000 1.089 97 A CA -0.390 51.677 52.037 0.049 0.000 0.797 97 A CB 0.013 19.032 19.000 0.032 0.000 1.047 97 A HN 0.779 nan 8.150 nan 0.000 0.494 98 V N 0.356 120.301 119.914 0.053 0.000 2.324 98 V HA -0.217 3.932 4.120 0.049 0.000 0.250 98 V C 1.298 177.419 176.094 0.046 0.000 1.060 98 V CA 1.765 64.097 62.300 0.053 0.000 1.042 98 V CB -0.673 31.178 31.823 0.047 0.000 0.650 98 V HN 0.696 nan 8.190 nan 0.000 0.450 99 M N 0.872 120.499 119.600 0.044 0.000 2.103 99 M HA 0.343 4.852 4.480 0.049 0.000 0.350 99 M C -2.572 173.757 176.300 0.048 0.000 1.100 99 M CA -1.683 53.645 55.300 0.047 0.000 1.042 99 M CB 1.478 34.106 32.600 0.048 0.000 1.368 99 M HN 0.034 nan 8.290 nan 0.000 0.404 100 P HA 0.011 nan 4.420 nan 0.000 0.265 100 P C -0.525 176.809 177.300 0.057 0.000 1.193 100 P CA -0.140 63.001 63.100 0.067 0.000 0.765 100 P CB 0.511 32.204 31.700 -0.011 0.000 0.823 101 V N 5.433 125.388 119.914 0.069 0.000 2.218 101 V HA 0.125 4.275 4.120 0.049 0.000 0.261 101 V C 1.296 177.419 176.094 0.048 0.000 1.142 101 V CA 0.093 62.417 62.300 0.041 0.000 0.965 101 V CB -0.647 31.189 31.823 0.022 0.000 1.190 101 V HN 0.535 nan 8.190 nan 0.000 0.478 102 I N -2.192 118.403 120.570 0.042 0.000 4.025 102 I HA 0.461 4.660 4.170 0.049 0.000 0.336 102 I C 0.059 176.196 176.117 0.034 0.000 1.390 102 I CA -0.324 61.004 61.300 0.047 0.000 1.099 102 I CB 0.376 38.389 38.000 0.022 0.000 1.049 102 I HN 0.226 nan 8.210 nan 0.000 0.394 103 D N 4.383 124.797 120.400 0.025 0.000 2.382 103 D HA 0.265 4.934 4.640 0.049 0.000 0.240 103 D C -2.132 174.188 176.300 0.033 0.000 1.146 103 D CA -0.937 53.076 54.000 0.022 0.000 0.897 103 D CB 0.577 41.386 40.800 0.014 0.000 1.197 103 D HN 0.169 nan 8.370 nan 0.000 0.432 104 P HA 0.269 nan 4.420 nan 0.000 0.279 104 P C -0.236 177.084 177.300 0.034 0.000 1.239 104 P CA -0.324 62.797 63.100 0.036 0.000 0.789 104 P CB 0.604 32.334 31.700 0.050 0.000 0.933 105 I N 2.701 123.272 120.570 0.002 0.000 2.337 105 I HA -0.006 4.193 4.170 0.049 0.000 0.291 105 I C 1.754 177.843 176.117 -0.046 0.000 1.046 105 I CA -0.325 60.953 61.300 -0.037 0.000 1.324 105 I CB 1.114 39.073 38.000 -0.069 0.000 1.409 105 I HN 0.209 nan 8.210 nan 0.000 0.494 106 V N 3.761 123.647 119.914 -0.048 0.000 2.871 106 V HA 0.348 4.498 4.120 0.049 0.000 0.256 106 V C 0.781 176.790 176.094 -0.141 0.000 1.082 106 V CA 0.908 63.200 62.300 -0.013 0.000 1.105 106 V CB -0.596 31.313 31.823 0.143 0.000 0.713 106 V HN 0.776 nan 8.190 nan 0.000 0.473 107 A N -1.876 120.744 122.820 -0.334 0.000 2.590 107 A HA 0.804 5.153 4.320 0.049 0.000 0.296 107 A C -0.263 176.959 177.584 -0.603 0.000 1.050 107 A CA 0.087 51.863 52.037 -0.435 0.000 0.697 107 A CB 0.715 19.428 19.000 -0.477 0.000 1.277 107 A HN 1.797 nan 8.150 nan 0.000 0.411 108 G N -0.515 107.715 108.800 -0.950 0.000 2.343 108 G HA2 0.684 4.673 3.960 0.049 0.000 0.289 108 G HA3 0.684 4.673 3.960 0.049 0.000 0.289 108 G C -0.371 174.158 174.900 -0.619 0.000 1.295 108 G CA 0.811 45.383 45.100 -0.880 0.000 0.869 108 G HN 2.283 nan 8.290 nan 0.000 0.522 109 T N -1.922 112.497 114.554 -0.226 0.000 2.940 109 T HA 0.820 5.200 4.350 0.049 0.000 0.288 109 T C 0.920 175.738 174.700 0.197 0.000 1.045 109 T CA 0.567 62.680 62.100 0.022 0.000 1.018 109 T CB 1.600 70.655 68.868 0.312 0.000 1.151 109 T HN 1.835 nan 8.240 nan 0.000 0.529 110 G N 0.023 109.022 108.800 0.333 0.000 2.510 110 G HA2 0.519 4.509 3.960 0.049 0.000 0.280 110 G HA3 0.519 4.509 3.960 0.049 0.000 0.280 110 G C -0.755 174.550 174.900 0.674 0.000 1.386 110 G CA -0.877 44.446 45.100 0.372 0.000 1.047 110 G HN 0.556 nan 8.290 nan 0.000 0.527 111 F N 0.872 120.973 119.950 0.253 0.000 2.495 111 F HA 0.322 4.890 4.527 0.068 0.000 0.365 111 F C 1.439 177.211 175.800 -0.047 0.000 1.090 111 F CA -1.390 56.692 58.000 0.135 0.000 1.235 111 F CB 0.747 39.772 39.000 0.043 0.000 1.119 111 F HN 0.362 nan 8.300 nan 0.000 0.562 112 S N 4.935 120.536 115.700 -0.165 0.000 2.645 112 S HA 0.587 5.086 4.470 0.049 0.000 0.266 112 S C -2.527 171.721 174.600 -0.588 0.000 1.258 112 S CA -1.182 56.348 58.200 -1.117 0.000 0.990 112 S CB 1.018 63.623 63.200 -0.991 0.000 0.967 112 S HN 0.406 nan 8.310 nan 0.000 0.556 113 P HA 0.246 nan 4.420 nan 0.000 0.274 113 P C 0.016 177.212 177.300 -0.174 0.000 1.246 113 P CA -0.588 62.342 63.100 -0.283 0.000 0.795 113 P CB 0.463 32.032 31.700 -0.218 0.000 1.006 114 V N -1.875 117.981 119.914 -0.095 0.000 2.732 114 V HA 0.359 4.508 4.120 0.049 0.000 0.297 114 V C -2.444 173.627 176.094 -0.038 0.000 1.060 114 V CA -2.196 60.078 62.300 -0.044 0.000 1.038 114 V CB -0.475 31.311 31.823 -0.062 0.000 1.003 114 V HN 0.373 nan 8.190 nan 0.000 0.481 115 P HA 0.224 nan 4.420 nan 0.000 0.264 115 P C -0.737 176.470 177.300 -0.155 0.000 1.193 115 P CA 0.271 63.310 63.100 -0.102 0.000 0.763 115 P CB 0.294 31.946 31.700 -0.079 0.000 0.810 116 K N 2.326 122.611 120.400 -0.192 0.000 2.477 116 K HA 0.209 4.558 4.320 0.049 0.000 0.255 116 K C -0.782 175.721 176.600 -0.160 0.000 0.952 116 K CA -0.570 55.630 56.287 -0.144 0.000 0.826 116 K CB 1.299 33.746 32.500 -0.088 0.000 1.331 116 K HN 0.331 nan 8.250 nan 0.000 0.437 117 D N 2.073 122.402 120.400 -0.118 0.000 2.702 117 D HA -0.195 4.474 4.640 0.049 0.000 0.233 117 D C 0.577 176.806 176.300 -0.118 0.000 1.164 117 D CA 1.824 55.768 54.000 -0.094 0.000 0.638 117 D CB -1.370 39.393 40.800 -0.062 0.000 1.041 117 D HN 1.043 nan 8.370 nan 0.000 0.422 118 G N -0.777 107.920 108.800 -0.173 0.000 2.153 118 G HA2 -0.363 3.627 3.960 0.049 0.000 0.252 118 G HA3 -0.363 3.627 3.960 0.049 0.000 0.252 118 G C 0.303 175.011 174.900 -0.319 0.000 0.994 118 G CA 0.926 45.910 45.100 -0.194 0.000 0.698 118 G HN 0.530 nan 8.290 nan 0.000 0.521 119 K N -1.314 118.819 120.400 -0.445 0.000 2.400 119 K HA 0.790 5.140 4.320 0.049 0.000 0.246 119 K C -1.021 175.139 176.600 -0.735 0.000 0.995 119 K CA -0.848 55.194 56.287 -0.409 0.000 0.840 119 K CB 1.420 33.856 32.500 -0.108 0.000 1.293 119 K HN 0.022 nan 8.250 nan 0.000 0.445 120 F N -0.567 119.431 119.950 0.079 0.000 2.576 120 F HA 0.402 4.955 4.527 0.044 0.000 0.313 120 F C 0.654 176.544 175.800 0.151 0.000 1.078 120 F CA -0.844 57.207 58.000 0.086 0.000 0.921 120 F CB 1.972 41.014 39.000 0.071 0.000 1.232 120 F HN 0.531 nan 8.300 nan 0.000 0.459 121 G N 1.042 110.015 108.800 0.287 0.000 2.377 121 G HA2 0.502 4.492 3.960 0.049 0.000 0.299 121 G HA3 0.502 4.492 3.960 0.049 0.000 0.299 121 G C -1.850 173.316 174.900 0.443 0.000 1.150 121 G CA -0.341 44.940 45.100 0.301 0.000 0.847 121 G HN 0.694 nan 8.290 nan 0.000 0.501 122 Y N -1.078 119.458 120.300 0.392 0.000 2.625 122 Y HA 0.837 5.422 4.550 0.058 0.000 0.338 122 Y C -0.542 175.515 175.900 0.260 0.000 1.123 122 Y CA -1.298 56.982 58.100 0.300 0.000 1.046 122 Y CB 1.711 40.238 38.460 0.113 0.000 1.299 122 Y HN 0.722 nan 8.280 nan 0.000 0.464 123 T N 1.074 115.687 114.554 0.099 0.000 2.821 123 T HA 0.567 4.946 4.350 0.049 0.000 0.306 123 T C -2.054 172.664 174.700 0.029 0.000 1.313 123 T CA -0.941 61.038 62.100 -0.203 0.000 1.012 123 T CB 1.386 69.856 68.868 -0.663 0.000 1.298 123 T HN 0.844 nan 8.240 nan 0.000 0.502 124 N N 1.056 119.743 118.700 -0.021 0.000 2.258 124 N HA 0.778 5.547 4.740 0.049 0.000 0.299 124 N C -1.322 174.205 175.510 0.027 0.000 1.047 124 N CA -0.719 52.317 53.050 -0.022 0.000 0.814 124 N CB 1.667 40.146 38.487 -0.014 0.000 1.413 124 N HN 0.582 nan 8.380 nan 0.000 0.478 125 F N -1.725 118.179 119.950 -0.076 0.000 2.643 125 F HA 0.780 5.362 4.527 0.093 0.000 0.314 125 F C -0.603 175.170 175.800 -0.045 0.000 1.096 125 F CA -1.094 56.867 58.000 -0.066 0.000 0.953 125 F CB 1.200 40.158 39.000 -0.070 0.000 1.345 125 F HN 0.289 nan 8.300 nan 0.000 0.468 126 T N -1.237 113.427 114.554 0.183 0.000 2.829 126 T HA 0.565 4.944 4.350 0.049 0.000 0.280 126 T C -1.836 173.004 174.700 0.233 0.000 0.999 126 T CA -0.325 61.805 62.100 0.051 0.000 0.983 126 T CB 1.684 70.548 68.868 -0.007 0.000 0.968 126 T HN 0.916 nan 8.240 nan 0.000 0.446 127 W N 2.736 123.947 121.300 -0.149 0.000 2.785 127 W HA 0.582 5.281 4.660 0.065 0.000 0.333 127 W C -1.627 174.707 176.519 -0.308 0.000 1.062 127 W CA -1.372 55.920 57.345 -0.088 0.000 1.233 127 W CB 1.223 30.686 29.460 0.005 0.000 1.413 127 W HN 0.889 nan 8.180 nan 0.000 0.489 128 H N 5.751 124.724 119.070 -0.162 0.000 2.539 128 H HA 0.323 4.907 4.556 0.047 0.000 0.247 128 H C -1.939 173.042 175.328 -0.578 0.000 1.363 128 H CA -1.450 54.401 56.048 -0.329 0.000 1.371 128 H CB 0.347 30.037 29.762 -0.119 0.000 1.438 128 H HN 0.035 nan 8.280 nan 0.000 0.523 129 P HA 0.022 nan 4.420 nan 0.000 0.272 129 P C 0.040 177.137 177.300 -0.339 0.000 1.223 129 P CA -0.333 62.150 63.100 -1.028 0.000 0.784 129 P CB 1.142 31.855 31.700 -1.646 0.000 0.923 130 T N -1.600 112.919 114.554 -0.058 0.000 2.907 130 T HA 0.582 4.961 4.350 0.049 0.000 0.284 130 T C 0.404 175.188 174.700 0.141 0.000 1.004 130 T CA -0.872 61.263 62.100 0.058 0.000 1.063 130 T CB 0.814 69.756 68.868 0.123 0.000 0.992 130 T HN 0.534 nan 8.240 nan 0.000 0.483 131 A N 1.526 124.395 122.820 0.081 0.000 2.565 131 A HA 0.576 4.926 4.320 0.049 0.000 0.237 131 A C 1.050 178.703 177.584 0.115 0.000 1.053 131 A CA 0.463 52.555 52.037 0.091 0.000 0.755 131 A CB -1.008 18.017 19.000 0.041 0.000 0.980 131 A HN 1.922 nan 8.150 nan 0.000 0.506 132 G N -0.348 108.523 108.800 0.118 0.000 2.359 132 G HA2 0.465 4.454 3.960 0.049 0.000 0.293 132 G HA3 0.465 4.454 3.960 0.049 0.000 0.293 132 G C -0.560 174.309 174.900 -0.052 0.000 1.300 132 G CA 0.034 45.113 45.100 -0.036 0.000 0.888 132 G HN 1.315 nan 8.290 nan 0.000 0.541 133 T N -0.174 114.247 114.554 -0.221 0.000 2.794 133 T HA 0.757 5.136 4.350 0.049 0.000 0.280 133 T C -1.083 173.384 174.700 -0.390 0.000 0.987 133 T CA -0.266 61.728 62.100 -0.176 0.000 0.993 133 T CB 0.375 69.165 68.868 -0.129 0.000 0.939 133 T HN 0.471 nan 8.240 nan 0.000 0.449 134 Y N 2.464 122.673 120.300 -0.151 0.000 2.665 134 Y HA 0.669 5.248 4.550 0.049 0.000 0.336 134 Y C -0.953 174.654 175.900 -0.488 0.000 1.085 134 Y CA -1.151 56.877 58.100 -0.120 0.000 1.096 134 Y CB 1.572 40.105 38.460 0.121 0.000 1.301 134 Y HN 0.574 nan 8.280 nan 0.000 0.493 135 Y N -0.055 120.398 120.300 0.254 0.000 2.477 135 Y HA 0.433 5.010 4.550 0.045 0.000 0.347 135 Y C -1.152 174.743 175.900 -0.008 0.000 0.981 135 Y CA -1.565 56.604 58.100 0.115 0.000 1.033 135 Y CB 1.568 40.094 38.460 0.109 0.000 1.245 135 Y HN 0.455 nan 8.280 nan 0.000 0.455 136 Y N 1.348 121.615 120.300 -0.056 0.000 2.331 136 Y HA 0.752 5.328 4.550 0.043 0.000 0.338 136 Y C -0.963 174.720 175.900 -0.362 0.000 0.976 136 Y CA -1.561 56.211 58.100 -0.546 0.000 1.137 136 Y CB 1.058 38.875 38.460 -1.071 0.000 1.172 136 Y HN 0.424 nan 8.280 nan 0.000 0.478 137 V N 4.100 123.830 119.914 -0.306 0.000 2.925 137 V HA 0.617 4.766 4.120 0.049 0.000 0.311 137 V C -0.920 175.192 176.094 0.031 0.000 1.104 137 V CA -1.157 61.075 62.300 -0.112 0.000 0.954 137 V CB 1.621 33.162 31.823 -0.470 0.000 1.022 137 V HN 1.214 nan 8.190 nan 0.000 0.427 138 C N 4.435 123.829 119.300 0.156 0.000 2.401 138 C HA 0.491 4.980 4.460 0.049 0.000 0.365 138 C C 1.178 176.155 174.990 -0.021 0.000 1.250 138 C CA -0.067 59.028 59.018 0.128 0.000 2.131 138 C CB 0.990 28.787 27.740 0.095 0.000 2.445 138 C HN 1.037 nan 8.230 nan 0.000 0.550 139 Q N 3.274 123.066 119.800 -0.013 0.000 2.319 139 Q HA 0.204 4.573 4.340 0.049 0.000 0.202 139 Q C 0.208 176.108 176.000 -0.166 0.000 0.896 139 Q CA -0.056 55.748 55.803 0.002 0.000 0.942 139 Q CB 0.252 29.125 28.738 0.226 0.000 1.083 139 Q HN 0.680 nan 8.270 nan 0.000 0.510 140 I N 3.304 123.572 120.570 -0.504 0.000 2.668 140 I HA 0.041 4.241 4.170 0.049 0.000 0.285 140 I C -2.101 173.711 176.117 -0.508 0.000 1.168 140 I CA -2.145 58.662 61.300 -0.822 0.000 1.424 140 I CB -0.144 37.140 38.000 -1.193 0.000 1.377 140 I HN -0.177 nan 8.210 nan 0.000 0.560 141 P HA 0.035 nan 4.420 nan 0.000 0.260 141 P C 0.894 178.170 177.300 -0.041 0.000 1.172 141 P CA 1.004 64.053 63.100 -0.084 0.000 0.760 141 P CB 0.433 32.127 31.700 -0.010 0.000 0.773 142 G N 2.164 110.988 108.800 0.041 0.000 2.253 142 G HA2 -0.334 3.655 3.960 0.049 0.000 0.251 142 G HA3 -0.334 3.655 3.960 0.049 0.000 0.251 142 G C 1.139 176.147 174.900 0.180 0.000 0.998 142 G CA 0.317 45.489 45.100 0.121 0.000 0.621 142 G HN 0.654 nan 8.290 nan 0.000 0.524 143 H N 0.375 119.412 119.070 -0.054 0.000 2.326 143 H HA 0.149 4.737 4.556 0.053 0.000 0.301 143 H C 3.066 178.336 175.328 -0.097 0.000 1.081 143 H CA 1.219 57.186 56.048 -0.136 0.000 1.334 143 H CB 0.050 29.710 29.762 -0.170 0.000 1.385 143 H HN 0.570 nan 8.280 nan 0.000 0.504 144 A N 1.238 124.107 122.820 0.081 0.000 1.930 144 A HA -0.045 4.304 4.320 0.049 0.000 0.217 144 A C 2.533 180.262 177.584 0.241 0.000 1.175 144 A CA 1.150 53.246 52.037 0.097 0.000 0.627 144 A CB -0.647 18.239 19.000 -0.191 0.000 0.815 144 A HN 0.448 nan 8.150 nan 0.000 0.443 145 A N -0.272 122.648 122.820 0.166 0.000 2.070 145 A HA -0.027 4.322 4.320 0.049 0.000 0.220 145 A C 2.027 179.692 177.584 0.136 0.000 1.159 145 A CA 2.026 54.156 52.037 0.155 0.000 0.656 145 A CB -0.917 18.145 19.000 0.104 0.000 0.800 145 A HN 0.767 nan 8.150 nan 0.000 0.453 146 T N -5.127 109.484 114.554 0.096 0.000 3.176 146 T HA 0.472 4.851 4.350 0.049 0.000 0.263 146 T C 1.037 175.731 174.700 -0.010 0.000 1.021 146 T CA 0.861 62.984 62.100 0.037 0.000 0.905 146 T CB 0.230 69.097 68.868 -0.000 0.000 1.057 146 T HN 1.554 nan 8.240 nan 0.000 0.558 147 G N 1.293 110.141 108.800 0.079 0.000 2.184 147 G HA2 -0.225 3.765 3.960 0.049 0.000 0.206 147 G HA3 -0.225 3.765 3.960 0.049 0.000 0.206 147 G C -0.035 174.713 174.900 -0.255 0.000 0.995 147 G CA -0.137 44.926 45.100 -0.063 0.000 0.651 147 G HN 0.686 nan 8.290 nan 0.000 0.511 148 Q N 0.179 119.895 119.800 -0.140 0.000 2.678 148 Q HA 0.580 4.950 4.340 0.049 0.000 0.222 148 Q C -0.249 175.754 176.000 0.004 0.000 1.281 148 Q CA -0.599 55.021 55.803 -0.304 0.000 0.994 148 Q CB -0.437 27.994 28.738 -0.512 0.000 1.452 148 Q HN 0.854 nan 8.270 nan 0.000 0.570 149 F N -1.206 118.718 119.950 -0.044 0.000 2.770 149 F HA 0.817 5.371 4.527 0.045 0.000 0.313 149 F C -0.772 174.874 175.800 -0.257 0.000 1.154 149 F CA -0.820 57.125 58.000 -0.092 0.000 0.923 149 F CB 0.542 39.486 39.000 -0.094 0.000 1.301 149 F HN 0.143 nan 8.300 nan 0.000 0.449 150 G N 0.734 109.144 108.800 -0.650 0.000 2.708 150 G HA2 0.565 4.554 3.960 0.049 0.000 0.289 150 G HA3 0.565 4.554 3.960 0.049 0.000 0.289 150 G C -2.440 172.323 174.900 -0.229 0.000 1.416 150 G CA -1.247 43.499 45.100 -0.590 0.000 0.829 150 G HN 0.856 nan 8.290 nan 0.000 0.480 151 K N -0.318 120.135 120.400 0.088 0.000 2.156 151 K HA 0.709 5.058 4.320 0.049 0.000 0.254 151 K C -0.895 175.806 176.600 0.169 0.000 0.950 151 K CA -0.697 55.609 56.287 0.032 0.000 0.849 151 K CB 1.307 33.837 32.500 0.050 0.000 1.100 151 K HN 0.346 nan 8.250 nan 0.000 0.434 152 I N 3.631 124.263 120.570 0.103 0.000 2.418 152 I HA 0.240 4.439 4.170 0.049 0.000 0.287 152 I C -0.963 175.272 176.117 0.198 0.000 1.008 152 I CA -1.178 60.265 61.300 0.239 0.000 1.104 152 I CB 2.082 40.297 38.000 0.359 0.000 1.264 152 I HN 0.235 nan 8.210 nan 0.000 0.438 153 V N 7.207 127.226 119.914 0.175 0.000 2.334 153 V HA 0.299 4.448 4.120 0.049 0.000 0.281 153 V C -0.007 176.177 176.094 0.150 0.000 1.016 153 V CA -0.659 61.725 62.300 0.140 0.000 0.832 153 V CB 1.756 33.632 31.823 0.088 0.000 0.999 153 V HN 0.400 nan 8.190 nan 0.000 0.439 154 V N 6.878 126.901 119.914 0.183 0.000 2.364 154 V HA 0.730 4.879 4.120 0.049 0.000 0.272 154 V C -0.021 176.115 176.094 0.071 0.000 1.036 154 V CA -0.333 62.029 62.300 0.103 0.000 0.880 154 V CB 1.002 32.878 31.823 0.089 0.000 0.991 154 V HN 1.079 nan 8.190 nan 0.000 0.460 155 K N 0.000 120.423 120.400 0.039 0.000 2.780 155 K HA 0.000 4.349 4.320 0.049 0.000 0.191 155 K CA 0.000 56.304 56.287 0.029 0.000 0.838 155 K CB 0.000 32.520 32.500 0.033 0.000 1.064 155 K HN 0.000 nan 8.250 nan 0.000 0.543