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 1gy2_1_B DATA FIRST_RESID 1 DATA SEQUENCE GTLDTTWKEA TLPQVKAMLE KDTGKVSGDT VTYSGKTVHV VAAAVLPGFP DATA SEQUENCE FPSFEVHDKK NPTLEIPAGA TVDVTFINTN KGFGHSFDIT KKGPPYAVMP DATA SEQUENCE VIDPIVAGTG FSPVPKDGKF GYTNFTWHPT AGTYYYVCQI PGHAATGLFG DATA SEQUENCE KIVVK 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.883 174.900 -0.029 0.000 0.946 1 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 2 T N 1.638 116.172 114.554 -0.034 0.000 2.743 2 T HA 0.554 4.904 4.350 0.000 0.000 0.292 2 T C 0.557 175.206 174.700 -0.084 0.000 0.972 2 T CA -0.231 61.840 62.100 -0.047 0.000 0.967 2 T CB 0.806 69.653 68.868 -0.033 0.000 0.926 2 T HN 0.442 nan 8.240 nan 0.000 0.459 3 L N 2.407 123.569 121.223 -0.100 0.000 2.453 3 L HA 0.319 4.660 4.340 0.000 0.000 0.261 3 L C 0.846 177.625 176.870 -0.151 0.000 1.179 3 L CA -0.848 53.898 54.840 -0.157 0.000 0.813 3 L CB 0.364 42.330 42.059 -0.155 0.000 1.110 3 L HN 0.551 nan 8.230 nan 0.000 0.466 4 D N 0.833 121.097 120.400 -0.226 0.000 2.339 4 D HA 0.053 4.694 4.640 0.000 0.000 0.256 4 D C 0.424 176.588 176.300 -0.227 0.000 1.214 4 D CA -0.124 53.736 54.000 -0.234 0.000 0.877 4 D CB 0.873 41.499 40.800 -0.290 0.000 1.111 4 D HN 0.601 nan 8.370 nan 0.000 0.478 5 T N -0.062 114.386 114.554 -0.176 0.000 3.296 5 T HA 0.223 4.573 4.350 0.000 0.000 0.285 5 T C 0.080 174.691 174.700 -0.149 0.000 1.014 5 T CA -0.564 61.512 62.100 -0.040 0.000 0.920 5 T CB -0.140 68.784 68.868 0.094 0.000 1.143 5 T HN 0.193 nan 8.240 nan 0.000 0.522 6 T N 2.457 116.737 114.554 -0.458 0.000 2.772 6 T HA 0.518 4.868 4.350 0.000 0.000 0.288 6 T C -1.309 173.041 174.700 -0.584 0.000 0.994 6 T CA -0.530 61.373 62.100 -0.329 0.000 0.951 6 T CB 0.542 69.283 68.868 -0.211 0.000 0.933 6 T HN 0.441 nan 8.240 nan 0.000 0.447 7 W N 2.693 123.965 121.300 -0.047 0.000 2.587 7 W HA 0.568 5.228 4.660 0.000 0.000 0.324 7 W C 0.272 176.683 176.519 -0.179 0.000 1.040 7 W CA -0.990 56.294 57.345 -0.100 0.000 1.222 7 W CB 1.231 30.678 29.460 -0.021 0.000 1.381 7 W HN 0.325 nan 8.180 nan 0.000 0.483 8 K N 1.833 122.104 120.400 -0.214 0.000 2.166 8 K HA 0.451 4.771 4.320 0.000 0.000 0.245 8 K C -0.395 176.147 176.600 -0.096 0.000 0.967 8 K CA -0.992 55.119 56.287 -0.293 0.000 0.863 8 K CB 1.658 33.785 32.500 -0.622 0.000 1.107 8 K HN 0.424 nan 8.250 nan 0.000 0.436 9 E N 0.587 120.853 120.200 0.109 0.000 2.204 9 E HA 0.540 4.890 4.350 0.000 0.000 0.276 9 E C -1.140 175.679 176.600 0.366 0.000 0.974 9 E CA -0.969 55.571 56.400 0.233 0.000 0.815 9 E CB 1.868 31.646 29.700 0.130 0.000 1.119 9 E HN 0.536 nan 8.360 nan 0.000 0.393 10 A N 1.816 124.860 122.820 0.375 0.000 2.414 10 A HA 0.561 4.881 4.320 0.000 0.000 0.306 10 A C 0.010 177.748 177.584 0.256 0.000 1.054 10 A CA -0.814 51.385 52.037 0.270 0.000 0.724 10 A CB 1.275 20.353 19.000 0.130 0.000 1.267 10 A HN 0.634 nan 8.150 nan 0.000 0.418 11 T N 0.003 114.663 114.554 0.178 0.000 2.754 11 T HA 0.349 4.699 4.350 0.000 0.000 0.286 11 T C 1.332 176.174 174.700 0.237 0.000 0.997 11 T CA -0.456 61.760 62.100 0.194 0.000 0.982 11 T CB 0.351 69.285 68.868 0.109 0.000 1.027 11 T HN 0.543 nan 8.240 nan 0.000 0.529 12 L N 0.786 122.168 121.223 0.265 0.000 2.017 12 L HA 0.005 4.345 4.340 0.000 0.000 0.208 12 L C -0.581 176.305 176.870 0.026 0.000 1.073 12 L CA 1.723 56.652 54.840 0.148 0.000 0.745 12 L CB -1.335 40.824 42.059 0.168 0.000 0.894 12 L HN 0.556 nan 8.230 nan 0.000 0.432 13 P HA -0.171 nan 4.420 nan 0.000 0.221 13 P C 1.336 178.623 177.300 -0.022 0.000 1.150 13 P CA 1.089 64.190 63.100 0.001 0.000 0.800 13 P CB 0.022 31.730 31.700 0.014 0.000 0.787 14 Q N -0.323 119.471 119.800 -0.011 0.000 2.083 14 Q HA -0.098 4.242 4.340 0.000 0.000 0.198 14 Q C 1.921 177.850 176.000 -0.118 0.000 0.969 14 Q CA 1.200 56.974 55.803 -0.049 0.000 0.838 14 Q CB -0.415 28.313 28.738 -0.016 0.000 0.900 14 Q HN -0.000 nan 8.270 nan 0.000 0.436 15 V N 1.295 121.145 119.914 -0.108 0.000 2.255 15 V HA -0.313 3.807 4.120 0.000 0.000 0.247 15 V C 2.135 178.125 176.094 -0.173 0.000 1.051 15 V CA 2.156 64.347 62.300 -0.181 0.000 1.018 15 V CB -0.458 31.227 31.823 -0.231 0.000 0.641 15 V HN 0.350 nan 8.190 nan 0.000 0.445 16 K N 0.149 120.471 120.400 -0.131 0.000 2.063 16 K HA -0.174 4.146 4.320 0.000 0.000 0.208 16 K C 2.294 178.826 176.600 -0.113 0.000 1.048 16 K CA 1.556 57.775 56.287 -0.113 0.000 0.928 16 K CB -0.486 31.969 32.500 -0.076 0.000 0.713 16 K HN 0.487 nan 8.250 nan 0.000 0.442 17 A N 1.266 124.026 122.820 -0.100 0.000 1.908 17 A HA -0.181 4.139 4.320 0.000 0.000 0.218 17 A C 2.138 179.651 177.584 -0.119 0.000 1.181 17 A CA 1.589 53.571 52.037 -0.092 0.000 0.627 17 A CB -0.448 18.509 19.000 -0.071 0.000 0.818 17 A HN 0.195 nan 8.150 nan 0.000 0.445 18 M N -0.813 118.693 119.600 -0.157 0.000 2.132 18 M HA -0.059 4.421 4.480 0.000 0.000 0.263 18 M C 2.124 178.298 176.300 -0.211 0.000 1.065 18 M CA 1.248 56.436 55.300 -0.187 0.000 1.122 18 M CB -0.515 31.929 32.600 -0.259 0.000 1.365 18 M HN 0.366 nan 8.290 nan 0.000 0.411 19 L N 0.042 121.143 121.223 -0.203 0.000 2.079 19 L HA -0.224 4.116 4.340 0.000 0.000 0.210 19 L C 1.958 178.688 176.870 -0.235 0.000 1.081 19 L CA 1.374 56.087 54.840 -0.212 0.000 0.752 19 L CB -0.656 41.293 42.059 -0.184 0.000 0.896 19 L HN 0.347 nan 8.230 nan 0.000 0.433 20 E N -0.330 119.751 120.200 -0.199 0.000 2.472 20 E HA -0.131 4.220 4.350 0.000 0.000 0.200 20 E C 1.523 178.021 176.600 -0.171 0.000 1.046 20 E CA 0.338 56.622 56.400 -0.194 0.000 0.871 20 E CB 0.161 29.782 29.700 -0.130 0.000 0.806 20 E HN 0.273 nan 8.360 nan 0.000 0.533 21 K N 0.996 121.287 120.400 -0.181 0.000 2.444 21 K HA 0.016 4.336 4.320 0.000 0.000 0.193 21 K C 0.278 176.760 176.600 -0.197 0.000 1.024 21 K CA 0.122 56.321 56.287 -0.146 0.000 1.077 21 K CB 0.006 32.436 32.500 -0.117 0.000 0.833 21 K HN 0.161 nan 8.250 nan 0.000 0.517 22 D N 2.035 122.299 120.400 -0.226 0.000 2.493 22 D HA -0.059 4.581 4.640 0.000 0.000 0.240 22 D C 0.429 176.792 176.300 0.106 0.000 1.142 22 D CA 0.651 54.603 54.000 -0.081 0.000 0.872 22 D CB 1.053 41.847 40.800 -0.010 0.000 1.173 22 D HN 0.144 nan 8.370 nan 0.000 0.467 23 T N 0.637 115.315 114.554 0.207 0.000 3.145 23 T HA 0.319 4.669 4.350 0.000 0.000 0.255 23 T C 0.856 175.574 174.700 0.031 0.000 1.039 23 T CA -0.547 61.651 62.100 0.163 0.000 0.928 23 T CB 0.401 69.384 68.868 0.191 0.000 1.029 23 T HN 0.292 nan 8.240 nan 0.000 0.554 24 G N 1.413 110.080 108.800 -0.221 0.000 2.504 24 G HA2 0.545 4.505 3.960 0.000 0.000 0.288 24 G HA3 0.545 4.505 3.960 0.000 0.000 0.288 24 G C -0.616 173.910 174.900 -0.623 0.000 1.182 24 G CA -0.860 43.715 45.100 -0.875 0.000 0.894 24 G HN 0.248 nan 8.290 nan 0.000 0.521 25 K N 0.701 120.777 120.400 -0.541 0.000 2.244 25 K HA 0.417 4.737 4.320 0.000 0.000 0.260 25 K C -0.653 175.708 176.600 -0.398 0.000 0.951 25 K CA -0.766 55.265 56.287 -0.427 0.000 0.826 25 K CB 2.282 34.641 32.500 -0.235 0.000 1.108 25 K HN 0.184 nan 8.250 nan 0.000 0.433 26 V N 1.442 121.130 119.914 -0.377 0.000 2.546 26 V HA 0.299 4.419 4.120 0.000 0.000 0.284 26 V C 0.260 176.281 176.094 -0.122 0.000 1.050 26 V CA -0.300 61.862 62.300 -0.229 0.000 0.981 26 V CB 1.375 33.095 31.823 -0.172 0.000 0.990 26 V HN 0.837 nan 8.190 nan 0.000 0.474 27 S N 3.067 118.719 115.700 -0.079 0.000 2.668 27 S HA 0.644 5.115 4.470 0.000 0.000 0.277 27 S C 0.351 174.941 174.600 -0.016 0.000 1.170 27 S CA 0.434 58.608 58.200 -0.042 0.000 0.994 27 S CB 0.985 64.161 63.200 -0.041 0.000 1.051 27 S HN 1.739 nan 8.310 nan 0.000 0.484 28 G N 4.400 113.198 108.800 -0.003 0.000 2.660 28 G HA2 -0.259 3.701 3.960 0.000 0.000 0.321 28 G HA3 -0.259 3.701 3.960 0.000 0.000 0.321 28 G C -0.083 174.830 174.900 0.022 0.000 1.246 28 G CA 0.803 45.910 45.100 0.012 0.000 1.000 28 G HN 0.736 nan 8.290 nan 0.000 0.550 29 D N 1.482 121.902 120.400 0.033 0.000 2.643 29 D HA 0.360 5.000 4.640 0.000 0.000 0.244 29 D C 0.065 176.401 176.300 0.059 0.000 1.257 29 D CA 0.485 54.516 54.000 0.051 0.000 0.831 29 D CB 0.493 41.328 40.800 0.057 0.000 1.043 29 D HN 0.253 nan 8.370 nan 0.000 0.488 30 T N 0.281 114.856 114.554 0.035 0.000 2.848 30 T HA 0.334 4.684 4.350 0.000 0.000 0.285 30 T C -0.068 174.621 174.700 -0.017 0.000 0.995 30 T CA -0.462 61.660 62.100 0.037 0.000 0.970 30 T CB 2.809 71.696 68.868 0.031 0.000 0.976 30 T HN -0.264 nan 8.240 nan 0.000 0.441 31 V N 3.778 123.684 119.914 -0.013 0.000 2.347 31 V HA 0.423 4.543 4.120 0.000 0.000 0.280 31 V C 0.273 176.243 176.094 -0.207 0.000 1.021 31 V CA -0.651 61.547 62.300 -0.169 0.000 0.847 31 V CB 1.319 33.052 31.823 -0.150 0.000 0.990 31 V HN 0.967 nan 8.190 nan 0.000 0.444 32 T N 5.384 119.764 114.554 -0.290 0.000 2.749 32 T HA 0.592 4.942 4.350 0.000 0.000 0.287 32 T C -0.676 173.833 174.700 -0.319 0.000 0.970 32 T CA -0.111 61.885 62.100 -0.174 0.000 0.980 32 T CB 0.412 69.225 68.868 -0.092 0.000 0.924 32 T HN 0.415 nan 8.240 nan 0.000 0.456 33 Y N 1.548 121.837 120.300 -0.019 0.000 2.419 33 Y HA 0.581 5.131 4.550 0.000 0.000 0.328 33 Y C 0.960 176.849 175.900 -0.019 0.000 1.162 33 Y CA -0.732 57.357 58.100 -0.018 0.000 1.174 33 Y CB 1.489 39.942 38.460 -0.012 0.000 1.228 33 Y HN 0.688 nan 8.280 nan 0.000 0.473 34 S N 0.131 115.905 115.700 0.123 0.000 2.564 34 S HA 0.918 5.388 4.470 0.000 0.000 0.274 34 S C -0.357 174.275 174.600 0.052 0.000 1.124 34 S CA -0.477 57.761 58.200 0.062 0.000 0.869 34 S CB 1.811 65.025 63.200 0.023 0.000 1.105 34 S HN 1.542 nan 8.310 nan 0.000 0.472 35 G N 1.391 110.208 108.800 0.028 0.000 2.541 35 G HA2 0.009 3.969 3.960 0.000 0.000 0.686 35 G HA3 0.009 3.969 3.960 0.000 0.000 0.686 35 G C -0.050 174.851 174.900 0.002 0.000 1.286 35 G CA -0.269 44.840 45.100 0.015 0.000 0.894 35 G HN 0.621 nan 8.290 nan 0.000 0.575 36 K N -0.449 119.948 120.400 -0.005 0.000 2.057 36 K HA 0.105 4.425 4.320 0.000 0.000 0.206 36 K C 1.388 177.969 176.600 -0.031 0.000 1.050 36 K CA 1.875 58.153 56.287 -0.016 0.000 0.935 36 K CB -0.451 32.042 32.500 -0.011 0.000 0.715 36 K HN 0.652 nan 8.250 nan 0.000 0.439 37 T N 0.946 115.483 114.554 -0.027 0.000 2.824 37 T HA 0.447 4.797 4.350 0.000 0.000 0.282 37 T C -0.666 174.020 174.700 -0.024 0.000 0.993 37 T CA -0.798 61.273 62.100 -0.049 0.000 0.967 37 T CB 1.991 70.828 68.868 -0.053 0.000 0.960 37 T HN -0.010 nan 8.240 nan 0.000 0.441 38 V N 0.665 120.551 119.914 -0.047 0.000 2.864 38 V HA 0.642 4.762 4.120 0.000 0.000 0.314 38 V C -0.930 175.160 176.094 -0.006 0.000 1.073 38 V CA -0.935 61.372 62.300 0.012 0.000 0.956 38 V CB 2.029 33.851 31.823 -0.002 0.000 1.023 38 V HN 1.038 nan 8.190 nan 0.000 0.435 39 H N 1.959 121.001 119.070 -0.047 0.000 2.762 39 H HA 0.689 5.245 4.556 0.000 0.000 0.310 39 H C -1.381 173.906 175.328 -0.069 0.000 1.004 39 H CA -0.726 55.268 56.048 -0.090 0.000 1.267 39 H CB 1.864 31.600 29.762 -0.043 0.000 1.437 39 H HN 0.726 nan 8.280 nan 0.000 0.498 40 V N 6.596 126.460 119.914 -0.082 0.000 2.406 40 V HA 0.125 4.245 4.120 0.000 0.000 0.272 40 V C -0.126 175.823 176.094 -0.242 0.000 1.043 40 V CA -0.511 61.667 62.300 -0.203 0.000 0.915 40 V CB 1.267 32.873 31.823 -0.362 0.000 0.988 40 V HN 0.481 nan 8.190 nan 0.000 0.466 41 V N 4.901 124.670 119.914 -0.241 0.000 2.350 41 V HA 0.754 4.874 4.120 0.000 0.000 0.285 41 V C 0.297 176.283 176.094 -0.181 0.000 1.014 41 V CA -0.470 61.665 62.300 -0.274 0.000 0.831 41 V CB 1.357 32.966 31.823 -0.355 0.000 1.000 41 V HN 0.947 nan 8.190 nan 0.000 0.433 42 A N 4.073 126.782 122.820 -0.186 0.000 2.337 42 A HA 0.993 5.313 4.320 0.000 0.000 0.329 42 A C -0.070 177.566 177.584 0.086 0.000 1.146 42 A CA -0.303 51.692 52.037 -0.070 0.000 0.800 42 A CB 1.597 20.469 19.000 -0.214 0.000 1.220 42 A HN 1.277 nan 8.150 nan 0.000 0.472 43 A N 0.884 123.787 122.820 0.138 0.000 2.401 43 A HA 0.800 5.120 4.320 0.000 0.000 0.310 43 A C 0.005 177.790 177.584 0.335 0.000 1.075 43 A CA -0.050 52.062 52.037 0.124 0.000 0.746 43 A CB 1.285 20.255 19.000 -0.051 0.000 1.277 43 A HN 2.183 nan 8.150 nan 0.000 0.425 44 A N 1.225 124.256 122.820 0.352 0.000 2.279 44 A HA 0.546 4.866 4.320 0.000 0.000 0.306 44 A C 0.293 177.909 177.584 0.053 0.000 1.300 44 A CA 0.006 52.190 52.037 0.244 0.000 0.925 44 A CB -0.722 18.471 19.000 0.322 0.000 1.152 44 A HN 2.084 nan 8.150 nan 0.000 0.544 45 V N 3.344 123.227 119.914 -0.052 0.000 5.842 45 V HA -0.208 3.912 4.120 0.000 0.000 0.251 45 V C 0.349 176.484 176.094 0.068 0.000 0.667 45 V CA 0.567 62.878 62.300 0.017 0.000 0.844 45 V CB -2.205 29.674 31.823 0.093 0.000 0.924 45 V HN 0.757 nan 8.190 nan 0.000 0.443 46 L N 4.432 125.662 121.223 0.012 0.000 2.439 46 L HA 0.332 4.673 4.340 0.000 0.000 0.269 46 L C -1.511 175.491 176.870 0.220 0.000 1.179 46 L CA -1.516 53.353 54.840 0.049 0.000 0.828 46 L CB 0.684 42.709 42.059 -0.056 0.000 1.106 46 L HN 0.280 nan 8.230 nan 0.000 0.467 47 P HA 0.012 nan 4.420 nan 0.000 0.261 47 P C 0.623 178.031 177.300 0.180 0.000 1.183 47 P CA 0.827 64.017 63.100 0.150 0.000 0.761 47 P CB 0.599 32.355 31.700 0.094 0.000 0.785 48 G N 1.354 110.222 108.800 0.114 0.000 2.175 48 G HA2 -0.235 3.726 3.960 0.000 0.000 0.244 48 G HA3 -0.235 3.726 3.960 0.000 0.000 0.244 48 G C -0.128 174.711 174.900 -0.102 0.000 0.982 48 G CA -0.556 44.537 45.100 -0.012 0.000 0.641 48 G HN 0.402 nan 8.290 nan 0.000 0.527 49 F N 1.517 121.480 119.950 0.022 0.000 2.470 49 F HA 0.650 5.177 4.527 0.000 0.000 0.329 49 F C -1.814 173.997 175.800 0.020 0.000 1.072 49 F CA -2.359 55.650 58.000 0.015 0.000 0.989 49 F CB 1.591 40.598 39.000 0.011 0.000 1.193 49 F HN -0.169 nan 8.300 nan 0.000 0.481 50 P HA 0.113 nan 4.420 nan 0.000 0.275 50 P C -1.034 176.319 177.300 0.089 0.000 1.228 50 P CA -0.196 62.972 63.100 0.113 0.000 0.786 50 P CB 0.424 32.161 31.700 0.061 0.000 0.927 51 F N 4.311 124.228 119.950 -0.054 0.000 2.394 51 F HA 0.548 5.075 4.527 0.000 0.000 0.340 51 F C -2.154 173.544 175.800 -0.170 0.000 1.105 51 F CA -2.096 55.818 58.000 -0.143 0.000 1.124 51 F CB 0.922 39.840 39.000 -0.137 0.000 1.145 51 F HN 0.211 nan 8.300 nan 0.000 0.505 52 P HA 0.438 nan 4.420 nan 0.000 0.303 52 P C -1.850 175.043 177.300 -0.678 0.000 1.350 52 P CA -0.496 61.867 63.100 -1.229 0.000 0.880 52 P CB 1.824 32.536 31.700 -1.645 0.000 1.018 53 S N 1.247 116.602 115.700 -0.576 0.000 2.596 53 S HA 0.724 5.194 4.470 0.000 0.000 0.270 53 S C -1.212 173.135 174.600 -0.422 0.000 1.155 53 S CA -0.743 57.201 58.200 -0.427 0.000 0.827 53 S CB 0.741 63.836 63.200 -0.175 0.000 1.130 53 S HN 0.089 nan 8.310 nan 0.000 0.467 54 F N 0.998 120.926 119.950 -0.037 0.000 2.421 54 F HA 0.671 5.198 4.527 0.000 0.000 0.337 54 F C 0.465 176.265 175.800 -0.000 0.000 1.105 54 F CA -0.497 57.552 58.000 0.082 0.000 1.049 54 F CB 1.541 40.746 39.000 0.342 0.000 1.139 54 F HN 0.562 nan 8.300 nan 0.000 0.479 55 E N 1.622 121.875 120.200 0.089 0.000 2.166 55 E HA 0.656 5.006 4.350 0.000 0.000 0.275 55 E C -1.217 175.364 176.600 -0.032 0.000 0.941 55 E CA -0.466 55.843 56.400 -0.152 0.000 0.784 55 E CB 1.877 31.225 29.700 -0.586 0.000 1.115 55 E HN 0.272 nan 8.360 nan 0.000 0.399 56 V N 4.352 124.267 119.914 0.002 0.000 2.482 56 V HA 0.229 4.349 4.120 0.000 0.000 0.295 56 V C -0.094 176.058 176.094 0.097 0.000 1.026 56 V CA -0.729 61.594 62.300 0.039 0.000 0.856 56 V CB 1.344 33.212 31.823 0.074 0.000 1.001 56 V HN 0.874 nan 8.190 nan 0.000 0.424 57 H N 3.425 122.465 119.070 -0.050 0.000 2.770 57 H HA -0.181 4.375 4.556 0.000 0.000 0.309 57 H C 0.997 176.315 175.328 -0.018 0.000 1.206 57 H CA 1.270 57.291 56.048 -0.044 0.000 1.147 57 H CB -0.679 29.049 29.762 -0.056 0.000 1.422 57 H HN 1.117 nan 8.280 nan 0.000 0.420 58 D N -1.213 119.201 120.400 0.023 0.000 3.076 58 D HA -0.157 4.484 4.640 0.000 0.000 0.218 58 D C -0.448 175.968 176.300 0.193 0.000 1.156 58 D CA 1.539 55.597 54.000 0.096 0.000 0.921 58 D CB -0.084 40.807 40.800 0.151 0.000 1.113 58 D HN 0.421 nan 8.370 nan 0.000 0.418 59 K N 0.338 120.800 120.400 0.103 0.000 2.267 59 K HA 0.405 4.725 4.320 0.000 0.000 0.246 59 K C 0.062 176.718 176.600 0.093 0.000 0.954 59 K CA -0.732 55.651 56.287 0.160 0.000 0.824 59 K CB 1.584 34.163 32.500 0.132 0.000 1.167 59 K HN 0.034 nan 8.250 nan 0.000 0.431 60 K N 2.484 122.993 120.400 0.181 0.000 2.262 60 K HA 0.078 4.398 4.320 0.000 0.000 0.282 60 K C -0.506 176.163 176.600 0.115 0.000 1.066 60 K CA -0.057 56.314 56.287 0.140 0.000 0.901 60 K CB 0.209 32.842 32.500 0.221 0.000 1.089 60 K HN 0.448 nan 8.250 nan 0.000 0.476 61 N N 2.786 121.573 118.700 0.145 0.000 2.707 61 N HA -0.143 4.597 4.740 0.000 0.000 0.253 61 N C -2.519 173.108 175.510 0.194 0.000 0.998 61 N CA 0.610 53.768 53.050 0.180 0.000 0.751 61 N CB -1.079 37.383 38.487 -0.041 0.000 0.920 61 N HN 0.568 nan 8.380 nan 0.000 0.539 62 P HA 0.118 nan 4.420 nan 0.000 0.274 62 P C -0.009 177.453 177.300 0.269 0.000 1.237 62 P CA -0.017 63.205 63.100 0.204 0.000 0.793 62 P CB 0.661 32.462 31.700 0.167 0.000 0.977 63 T N 2.364 117.036 114.554 0.196 0.000 2.851 63 T HA 0.289 4.639 4.350 0.000 0.000 0.298 63 T C 0.273 175.105 174.700 0.221 0.000 0.977 63 T CA -0.064 62.161 62.100 0.209 0.000 1.126 63 T CB -0.213 68.740 68.868 0.141 0.000 0.916 63 T HN 0.173 nan 8.240 nan 0.000 0.529 64 L N 3.775 125.163 121.223 0.275 0.000 2.272 64 L HA 0.425 4.765 4.340 0.000 0.000 0.289 64 L C 0.500 177.523 176.870 0.256 0.000 1.032 64 L CA -0.742 54.282 54.840 0.306 0.000 0.810 64 L CB 0.945 43.192 42.059 0.313 0.000 1.205 64 L HN 0.481 nan 8.230 nan 0.000 0.422 65 E N 5.462 125.810 120.200 0.246 0.000 2.081 65 E HA 0.501 4.851 4.350 0.000 0.000 0.276 65 E C -0.685 176.051 176.600 0.227 0.000 0.950 65 E CA -0.267 56.240 56.400 0.179 0.000 0.776 65 E CB 2.451 32.214 29.700 0.105 0.000 1.094 65 E HN 0.481 nan 8.360 nan 0.000 0.402 66 I N 4.194 124.852 120.570 0.147 0.000 2.474 66 I HA 0.272 4.442 4.170 0.000 0.000 0.294 66 I C -2.350 173.780 176.117 0.022 0.000 1.005 66 I CA -2.638 58.709 61.300 0.079 0.000 1.113 66 I CB 2.267 40.253 38.000 -0.024 0.000 1.289 66 I HN 0.100 nan 8.210 nan 0.000 0.436 67 P HA 0.142 nan 4.420 nan 0.000 0.276 67 P C -0.544 176.725 177.300 -0.051 0.000 1.235 67 P CA -0.317 62.777 63.100 -0.011 0.000 0.772 67 P CB 0.687 32.385 31.700 -0.003 0.000 0.871 68 A N 3.298 126.095 122.820 -0.038 0.000 2.540 68 A HA 0.404 4.724 4.320 0.000 0.000 0.239 68 A C 1.576 179.122 177.584 -0.062 0.000 1.061 68 A CA 0.908 52.911 52.037 -0.055 0.000 0.758 68 A CB -1.338 17.647 19.000 -0.025 0.000 0.991 68 A HN 0.881 nan 8.150 nan 0.000 0.502 69 G N 0.643 109.390 108.800 -0.087 0.000 2.217 69 G HA2 0.145 4.105 3.960 0.000 0.000 0.246 69 G HA3 0.145 4.105 3.960 0.000 0.000 0.246 69 G C 0.637 175.494 174.900 -0.071 0.000 0.990 69 G CA 0.482 45.543 45.100 -0.065 0.000 0.627 69 G HN 2.213 nan 8.290 nan 0.000 0.522 70 A N 0.196 122.952 122.820 -0.108 0.000 2.386 70 A HA 0.652 4.972 4.320 0.000 0.000 0.248 70 A C 0.661 178.141 177.584 -0.173 0.000 1.082 70 A CA 1.138 53.107 52.037 -0.114 0.000 0.789 70 A CB 0.376 19.307 19.000 -0.114 0.000 1.025 70 A HN 0.724 nan 8.150 nan 0.000 0.490 71 T N 1.795 116.256 114.554 -0.156 0.000 2.743 71 T HA 0.434 4.785 4.350 0.000 0.000 0.293 71 T C -0.249 174.285 174.700 -0.276 0.000 0.945 71 T CA -0.095 61.838 62.100 -0.278 0.000 1.030 71 T CB 0.461 69.223 68.868 -0.176 0.000 0.912 71 T HN 0.393 nan 8.240 nan 0.000 0.483 72 V N 4.856 124.574 119.914 -0.327 0.000 2.328 72 V HA 0.271 4.392 4.120 0.000 0.000 0.278 72 V C -0.168 175.796 176.094 -0.218 0.000 1.021 72 V CA -0.979 61.185 62.300 -0.226 0.000 0.838 72 V CB 1.194 32.948 31.823 -0.115 0.000 0.999 72 V HN 0.777 nan 8.190 nan 0.000 0.447 73 D N 4.153 124.411 120.400 -0.236 0.000 2.313 73 D HA 0.395 5.035 4.640 0.000 0.000 0.239 73 D C -0.278 175.856 176.300 -0.277 0.000 1.142 73 D CA 0.027 53.852 54.000 -0.292 0.000 0.847 73 D CB 2.058 42.632 40.800 -0.376 0.000 1.082 73 D HN 0.265 nan 8.370 nan 0.000 0.480 74 V N 2.563 122.158 119.914 -0.533 0.000 2.435 74 V HA 0.384 4.504 4.120 0.000 0.000 0.290 74 V C 0.507 176.299 176.094 -0.503 0.000 1.030 74 V CA -0.468 61.443 62.300 -0.649 0.000 0.881 74 V CB 1.948 33.013 31.823 -1.263 0.000 0.983 74 V HN 0.444 nan 8.190 nan 0.000 0.445 75 T N 5.760 120.176 114.554 -0.230 0.000 2.770 75 T HA 0.531 4.882 4.350 0.000 0.000 0.283 75 T C -0.933 173.711 174.700 -0.094 0.000 0.988 75 T CA -0.141 61.921 62.100 -0.063 0.000 0.957 75 T CB 0.760 69.677 68.868 0.082 0.000 0.930 75 T HN 0.445 nan 8.240 nan 0.000 0.443 76 F N 4.920 124.787 119.950 -0.139 0.000 2.467 76 F HA 0.728 5.255 4.527 0.000 0.000 0.336 76 F C -1.272 174.650 175.800 0.203 0.000 1.123 76 F CA -1.824 56.114 58.000 -0.103 0.000 0.964 76 F CB 0.587 39.539 39.000 -0.079 0.000 1.136 76 F HN 0.423 nan 8.300 nan 0.000 0.447 77 I N 5.754 126.048 120.570 -0.459 0.000 2.465 77 I HA 0.272 4.443 4.170 0.000 0.000 0.291 77 I C -0.569 175.234 176.117 -0.523 0.000 1.014 77 I CA -0.680 60.428 61.300 -0.321 0.000 1.093 77 I CB 1.928 39.838 38.000 -0.151 0.000 1.267 77 I HN 0.611 nan 8.210 nan 0.000 0.431 78 N N 4.474 122.992 118.700 -0.304 0.000 2.589 78 N HA 0.144 4.884 4.740 0.000 0.000 0.232 78 N C 0.471 176.069 175.510 0.147 0.000 1.015 78 N CA -0.242 52.767 53.050 -0.069 0.000 0.931 78 N CB 0.873 39.377 38.487 0.029 0.000 1.150 78 N HN 0.765 nan 8.380 nan 0.000 0.512 79 T N -0.524 114.076 114.554 0.076 0.000 3.107 79 T HA 0.054 4.404 4.350 0.000 0.000 0.249 79 T C 0.497 175.348 174.700 0.252 0.000 1.096 79 T CA -0.256 61.843 62.100 -0.000 0.000 1.012 79 T CB -0.251 68.455 68.868 -0.271 0.000 0.977 79 T HN 0.286 nan 8.240 nan 0.000 0.527 80 N N 2.514 121.420 118.700 0.344 0.000 2.469 80 N HA 0.206 4.946 4.740 0.000 0.000 0.239 80 N C -0.596 175.160 175.510 0.410 0.000 1.053 80 N CA -0.413 52.884 53.050 0.413 0.000 0.937 80 N CB 0.386 39.213 38.487 0.567 0.000 1.163 80 N HN 0.314 nan 8.380 nan 0.000 0.509 81 K N 1.647 122.241 120.400 0.323 0.000 2.550 81 K HA 0.131 4.451 4.320 0.000 0.000 0.280 81 K C 1.038 177.721 176.600 0.138 0.000 0.987 81 K CA 0.973 57.376 56.287 0.194 0.000 1.048 81 K CB 0.229 32.812 32.500 0.138 0.000 0.879 81 K HN 0.779 nan 8.250 nan 0.000 0.491 82 G N 2.032 110.805 108.800 -0.045 0.000 2.176 82 G HA2 -0.269 3.691 3.960 0.000 0.000 0.253 82 G HA3 -0.269 3.691 3.960 0.000 0.000 0.253 82 G C -0.356 174.146 174.900 -0.663 0.000 0.979 82 G CA -0.259 44.628 45.100 -0.356 0.000 0.641 82 G HN 0.473 nan 8.290 nan 0.000 0.530 83 F N -0.561 119.366 119.950 -0.039 0.000 2.588 83 F HA 0.648 5.176 4.527 0.000 0.000 0.310 83 F C 0.691 176.380 175.800 -0.184 0.000 1.082 83 F CA -0.355 57.551 58.000 -0.157 0.000 0.929 83 F CB 2.234 41.035 39.000 -0.330 0.000 1.254 83 F HN 0.157 nan 8.300 nan 0.000 0.455 84 G N 1.182 109.981 108.800 -0.002 0.000 4.829 84 G HA2 0.195 4.155 3.960 0.000 0.000 0.320 84 G HA3 0.195 4.155 3.960 0.000 0.000 0.320 84 G C -0.481 174.553 174.900 0.223 0.000 1.445 84 G CA -0.349 44.772 45.100 0.035 0.000 1.151 84 G HN 0.543 nan 8.290 nan 0.000 0.572 85 H N 0.938 120.263 119.070 0.425 0.000 2.929 85 H HA 0.152 4.708 4.556 0.000 0.000 0.358 85 H C 0.932 176.644 175.328 0.640 0.000 1.111 85 H CA 0.897 57.269 56.048 0.540 0.000 1.409 85 H CB 1.349 31.460 29.762 0.583 0.000 1.373 85 H HN 0.494 nan 8.280 nan 0.000 0.610 86 S N 1.458 117.555 115.700 0.661 0.000 2.718 86 S HA 0.566 5.036 4.470 0.000 0.000 0.300 86 S C -0.756 173.941 174.600 0.162 0.000 1.117 86 S CA -0.883 57.560 58.200 0.405 0.000 1.002 86 S CB 1.854 65.096 63.200 0.071 0.000 1.092 86 S HN 0.479 nan 8.310 nan 0.000 0.542 87 F N 1.059 120.815 119.950 -0.324 0.000 2.716 87 F HA 0.473 5.000 4.527 0.000 0.000 0.354 87 F C -1.663 173.928 175.800 -0.348 0.000 1.168 87 F CA -0.564 57.079 58.000 -0.595 0.000 1.045 87 F CB 1.118 39.330 39.000 -1.313 0.000 1.311 87 F HN 0.620 nan 8.300 nan 0.000 0.477 88 D N 7.287 127.435 120.400 -0.419 0.000 2.629 88 D HA 0.415 5.055 4.640 0.000 0.000 0.250 88 D C -0.413 175.668 176.300 -0.365 0.000 1.126 88 D CA -0.156 53.647 54.000 -0.328 0.000 0.852 88 D CB 2.934 43.593 40.800 -0.236 0.000 1.335 88 D HN 0.380 nan 8.370 nan 0.000 0.518 89 I N 1.308 121.671 120.570 -0.344 0.000 2.331 89 I HA 0.282 4.452 4.170 0.000 0.000 0.292 89 I C 0.645 176.676 176.117 -0.143 0.000 0.998 89 I CA -0.026 61.082 61.300 -0.320 0.000 1.267 89 I CB 1.745 39.358 38.000 -0.645 0.000 1.386 89 I HN 0.136 nan 8.210 nan 0.000 0.476 90 T N 4.020 118.601 114.554 0.045 0.000 2.843 90 T HA 0.332 4.682 4.350 0.000 0.000 0.302 90 T C 0.366 175.247 174.700 0.302 0.000 1.232 90 T CA -0.679 61.512 62.100 0.152 0.000 1.009 90 T CB 1.785 70.704 68.868 0.086 0.000 1.254 90 T HN 0.627 nan 8.240 nan 0.000 0.504 91 K N 0.492 121.028 120.400 0.226 0.000 2.400 91 K HA 0.176 4.496 4.320 0.000 0.000 0.194 91 K C 0.329 177.036 176.600 0.180 0.000 1.033 91 K CA 0.105 56.472 56.287 0.134 0.000 1.021 91 K CB 0.134 32.639 32.500 0.008 0.000 0.808 91 K HN 0.194 nan 8.250 nan 0.000 0.505 92 K N 1.422 121.906 120.400 0.140 0.000 2.383 92 K HA 0.089 4.409 4.320 0.000 0.000 0.286 92 K C -0.026 176.498 176.600 -0.127 0.000 1.051 92 K CA -0.098 56.205 56.287 0.027 0.000 0.974 92 K CB 0.950 33.476 32.500 0.043 0.000 0.968 92 K HN 0.128 nan 8.250 nan 0.000 0.475 93 G N 4.148 112.670 108.800 -0.463 0.000 2.552 93 G HA2 0.461 4.421 3.960 0.000 0.000 0.318 93 G HA3 0.461 4.421 3.960 0.000 0.000 0.318 93 G C -2.433 171.669 174.900 -1.329 0.000 1.240 93 G CA -1.378 43.012 45.100 -1.183 0.000 1.002 93 G HN 0.527 nan 8.290 nan 0.000 0.493 94 P HA 0.281 nan 4.420 nan 0.000 0.273 94 P C -2.413 174.446 177.300 -0.736 0.000 1.250 94 P CA -0.797 61.452 63.100 -1.418 0.000 0.793 94 P CB 0.028 31.069 31.700 -1.097 0.000 1.011 95 P HA 0.305 nan 4.420 nan 0.000 0.277 95 P C -1.036 175.897 177.300 -0.612 0.000 1.240 95 P CA -0.107 62.700 63.100 -0.489 0.000 0.798 95 P CB 0.218 31.796 31.700 -0.203 0.000 0.979 96 Y N -0.087 120.078 120.300 -0.225 0.000 2.361 96 Y HA 0.532 5.082 4.550 0.000 0.000 0.332 96 Y C 1.053 176.905 175.900 -0.081 0.000 1.101 96 Y CA -0.758 57.239 58.100 -0.171 0.000 1.137 96 Y CB 1.016 39.368 38.460 -0.181 0.000 1.207 96 Y HN 0.433 nan 8.280 nan 0.000 0.463 97 A N 1.756 124.632 122.820 0.093 0.000 2.327 97 A HA 0.284 4.604 4.320 0.000 0.000 0.255 97 A C 1.165 178.799 177.584 0.084 0.000 1.099 97 A CA -0.381 51.692 52.037 0.059 0.000 0.801 97 A CB 0.024 19.046 19.000 0.035 0.000 1.062 97 A HN 0.772 nan 8.150 nan 0.000 0.496 98 V N 0.351 120.303 119.914 0.064 0.000 2.332 98 V HA -0.203 3.917 4.120 0.000 0.000 0.248 98 V C 1.318 177.448 176.094 0.060 0.000 1.055 98 V CA 1.683 64.023 62.300 0.067 0.000 1.038 98 V CB -0.597 31.259 31.823 0.055 0.000 0.651 98 V HN 0.694 nan 8.190 nan 0.000 0.450 99 M N 1.069 120.700 119.600 0.051 0.000 2.208 99 M HA 0.326 4.806 4.480 0.000 0.000 0.352 99 M C -2.532 173.800 176.300 0.053 0.000 1.137 99 M CA -1.660 53.670 55.300 0.050 0.000 1.091 99 M CB 1.338 33.963 32.600 0.042 0.000 1.309 99 M HN 0.064 nan 8.290 nan 0.000 0.408 100 P HA 0.046 nan 4.420 nan 0.000 0.268 100 P C -0.539 176.795 177.300 0.057 0.000 1.204 100 P CA -0.215 62.931 63.100 0.076 0.000 0.768 100 P CB 0.574 32.276 31.700 0.003 0.000 0.842 101 V N 5.196 125.152 119.914 0.070 0.000 2.218 101 V HA 0.143 4.263 4.120 0.000 0.000 0.261 101 V C 1.268 177.388 176.094 0.044 0.000 1.142 101 V CA 0.048 62.371 62.300 0.039 0.000 0.965 101 V CB -0.531 31.304 31.823 0.020 0.000 1.190 101 V HN 0.538 nan 8.190 nan 0.000 0.478 102 I N -2.100 118.490 120.570 0.033 0.000 4.081 102 I HA 0.470 4.641 4.170 0.000 0.000 0.333 102 I C 0.099 176.227 176.117 0.018 0.000 1.413 102 I CA -0.310 61.011 61.300 0.035 0.000 1.110 102 I CB 0.439 38.443 38.000 0.006 0.000 1.082 102 I HN 0.232 nan 8.210 nan 0.000 0.402 103 D N 4.833 125.239 120.400 0.010 0.000 2.399 103 D HA 0.266 4.906 4.640 0.000 0.000 0.241 103 D C -2.095 174.218 176.300 0.021 0.000 1.133 103 D CA -0.775 53.230 54.000 0.008 0.000 0.890 103 D CB 0.722 41.525 40.800 0.005 0.000 1.201 103 D HN 0.203 nan 8.370 nan 0.000 0.432 104 P HA 0.348 nan 4.420 nan 0.000 0.286 104 P C -0.329 176.982 177.300 0.018 0.000 1.261 104 P CA -0.509 62.604 63.100 0.021 0.000 0.821 104 P CB 0.828 32.548 31.700 0.033 0.000 1.013 105 I N 2.464 123.023 120.570 -0.019 0.000 2.322 105 I HA 0.002 4.172 4.170 0.000 0.000 0.292 105 I C 1.817 177.897 176.117 -0.061 0.000 1.060 105 I CA -0.408 60.855 61.300 -0.062 0.000 1.309 105 I CB 1.210 39.143 38.000 -0.113 0.000 1.415 105 I HN 0.198 nan 8.210 nan 0.000 0.492 106 V N 3.899 123.785 119.914 -0.046 0.000 2.809 106 V HA 0.273 4.393 4.120 0.000 0.000 0.256 106 V C 0.797 176.818 176.094 -0.123 0.000 1.080 106 V CA 1.032 63.331 62.300 -0.002 0.000 1.102 106 V CB -0.612 31.306 31.823 0.160 0.000 0.705 106 V HN 0.776 nan 8.190 nan 0.000 0.475 107 A N -1.993 120.633 122.820 -0.323 0.000 2.590 107 A HA 0.807 5.127 4.320 0.000 0.000 0.296 107 A C -0.247 176.975 177.584 -0.603 0.000 1.050 107 A CA 0.075 51.861 52.037 -0.417 0.000 0.697 107 A CB 0.734 19.468 19.000 -0.443 0.000 1.277 107 A HN 1.829 nan 8.150 nan 0.000 0.411 108 G N -0.580 107.650 108.800 -0.951 0.000 2.356 108 G HA2 0.679 4.639 3.960 0.000 0.000 0.288 108 G HA3 0.679 4.639 3.960 0.000 0.000 0.288 108 G C -0.374 174.095 174.900 -0.718 0.000 1.302 108 G CA 0.821 45.354 45.100 -0.945 0.000 0.887 108 G HN 2.324 nan 8.290 nan 0.000 0.521 109 T N -1.970 112.368 114.554 -0.360 0.000 2.940 109 T HA 0.824 5.174 4.350 0.000 0.000 0.288 109 T C 0.928 175.603 174.700 -0.041 0.000 1.045 109 T CA 0.560 62.579 62.100 -0.134 0.000 1.018 109 T CB 1.591 70.561 68.868 0.170 0.000 1.151 109 T HN 1.872 nan 8.240 nan 0.000 0.529 110 G N -0.116 108.743 108.800 0.098 0.000 2.508 110 G HA2 0.521 4.481 3.960 0.000 0.000 0.278 110 G HA3 0.521 4.481 3.960 0.000 0.000 0.278 110 G C -0.750 174.222 174.900 0.121 0.000 1.389 110 G CA -1.017 44.084 45.100 0.001 0.000 1.050 110 G HN 0.590 nan 8.290 nan 0.000 0.522 111 F N 0.727 120.836 119.950 0.265 0.000 2.484 111 F HA 0.309 4.836 4.527 0.000 0.000 0.360 111 F C 1.478 177.242 175.800 -0.059 0.000 1.101 111 F CA -0.575 57.518 58.000 0.154 0.000 1.251 111 F CB 0.777 39.813 39.000 0.061 0.000 1.132 111 F HN 0.362 nan 8.300 nan 0.000 0.570 112 S N 3.738 119.358 115.700 -0.135 0.000 2.632 112 S HA 0.560 5.030 4.470 0.000 0.000 0.267 112 S C -2.686 171.562 174.600 -0.587 0.000 1.276 112 S CA -1.459 56.087 58.200 -1.089 0.000 0.998 112 S CB 0.826 63.553 63.200 -0.789 0.000 0.953 112 S HN 0.324 nan 8.310 nan 0.000 0.547 113 P HA 0.224 nan 4.420 nan 0.000 0.275 113 P C 0.092 177.291 177.300 -0.168 0.000 1.228 113 P CA -0.599 62.319 63.100 -0.304 0.000 0.786 113 P CB 0.366 31.924 31.700 -0.237 0.000 0.927 114 V N -0.026 119.825 119.914 -0.105 0.000 2.811 114 V HA 0.321 4.441 4.120 0.000 0.000 0.302 114 V C -2.345 173.718 176.094 -0.052 0.000 1.063 114 V CA -2.046 60.221 62.300 -0.055 0.000 1.088 114 V CB -0.740 31.034 31.823 -0.081 0.000 0.982 114 V HN 0.383 nan 8.190 nan 0.000 0.485 115 P HA 0.264 nan 4.420 nan 0.000 0.265 115 P C -0.654 176.538 177.300 -0.180 0.000 1.193 115 P CA 0.196 63.216 63.100 -0.133 0.000 0.765 115 P CB 0.344 32.002 31.700 -0.071 0.000 0.823 116 K N 2.686 122.945 120.400 -0.235 0.000 2.546 116 K HA 0.190 4.510 4.320 0.000 0.000 0.264 116 K C -1.114 175.377 176.600 -0.181 0.000 0.937 116 K CA -0.702 55.485 56.287 -0.167 0.000 0.833 116 K CB 1.422 33.857 32.500 -0.108 0.000 1.378 116 K HN 0.467 nan 8.250 nan 0.000 0.432 117 D N 2.077 122.398 120.400 -0.132 0.000 2.859 117 D HA -0.200 4.440 4.640 0.000 0.000 0.215 117 D C 0.726 176.954 176.300 -0.120 0.000 1.253 117 D CA 1.471 55.410 54.000 -0.102 0.000 0.673 117 D CB -1.726 39.034 40.800 -0.067 0.000 0.941 117 D HN 1.024 nan 8.370 nan 0.000 0.394 118 G N -0.787 107.910 108.800 -0.171 0.000 2.180 118 G HA2 -0.402 3.559 3.960 0.000 0.000 0.263 118 G HA3 -0.402 3.559 3.960 0.000 0.000 0.263 118 G C 0.253 174.977 174.900 -0.293 0.000 0.989 118 G CA 0.818 45.806 45.100 -0.186 0.000 0.692 118 G HN 0.770 nan 8.290 nan 0.000 0.526 119 K N -1.242 118.922 120.400 -0.393 0.000 2.295 119 K HA 0.795 5.115 4.320 0.000 0.000 0.239 119 K C -0.855 175.371 176.600 -0.623 0.000 0.991 119 K CA -0.847 55.248 56.287 -0.321 0.000 0.845 119 K CB 1.323 33.776 32.500 -0.079 0.000 1.197 119 K HN 0.038 nan 8.250 nan 0.000 0.441 120 F N -0.507 119.489 119.950 0.076 0.000 2.565 120 F HA 0.393 4.920 4.527 0.000 0.000 0.313 120 F C 0.614 176.498 175.800 0.140 0.000 1.091 120 F CA -0.901 57.146 58.000 0.079 0.000 0.915 120 F CB 1.987 41.027 39.000 0.066 0.000 1.208 120 F HN 0.541 nan 8.300 nan 0.000 0.453 121 G N 1.193 110.156 108.800 0.271 0.000 2.372 121 G HA2 0.478 4.438 3.960 0.000 0.000 0.283 121 G HA3 0.478 4.438 3.960 0.000 0.000 0.283 121 G C -1.756 173.398 174.900 0.423 0.000 1.177 121 G CA -0.269 44.994 45.100 0.272 0.000 0.842 121 G HN 0.673 nan 8.290 nan 0.000 0.503 122 Y N -0.835 119.691 120.300 0.376 0.000 2.644 122 Y HA 0.854 5.404 4.550 0.000 0.000 0.338 122 Y C -0.422 175.642 175.900 0.273 0.000 1.119 122 Y CA -1.354 56.928 58.100 0.302 0.000 1.060 122 Y CB 1.755 40.279 38.460 0.107 0.000 1.294 122 Y HN 0.701 nan 8.280 nan 0.000 0.472 123 T N 0.734 115.368 114.554 0.134 0.000 2.802 123 T HA 0.523 4.873 4.350 0.000 0.000 0.311 123 T C -2.077 172.650 174.700 0.045 0.000 1.405 123 T CA -0.982 61.015 62.100 -0.171 0.000 1.016 123 T CB 1.321 69.804 68.868 -0.642 0.000 1.352 123 T HN 0.859 nan 8.240 nan 0.000 0.498 124 N N 1.268 119.962 118.700 -0.010 0.000 2.314 124 N HA 0.762 5.502 4.740 0.000 0.000 0.294 124 N C -1.216 174.310 175.510 0.027 0.000 1.029 124 N CA -0.757 52.282 53.050 -0.018 0.000 0.845 124 N CB 1.613 40.090 38.487 -0.016 0.000 1.321 124 N HN 0.565 nan 8.380 nan 0.000 0.481 125 F N -1.465 118.428 119.950 -0.095 0.000 2.643 125 F HA 0.775 5.302 4.527 0.000 0.000 0.314 125 F C -0.593 175.168 175.800 -0.065 0.000 1.096 125 F CA -1.055 56.893 58.000 -0.087 0.000 0.953 125 F CB 1.232 40.173 39.000 -0.098 0.000 1.345 125 F HN 0.277 nan 8.300 nan 0.000 0.468 126 T N -1.315 113.327 114.554 0.147 0.000 2.856 126 T HA 0.575 4.925 4.350 0.000 0.000 0.283 126 T C -1.912 172.903 174.700 0.193 0.000 1.008 126 T CA -0.353 61.758 62.100 0.019 0.000 0.997 126 T CB 1.782 70.631 68.868 -0.031 0.000 0.992 126 T HN 0.935 nan 8.240 nan 0.000 0.454 127 W N 2.644 123.826 121.300 -0.196 0.000 2.883 127 W HA 0.575 5.235 4.660 0.000 0.000 0.335 127 W C -1.729 174.589 176.519 -0.335 0.000 1.083 127 W CA -1.299 55.971 57.345 -0.125 0.000 1.233 127 W CB 1.217 30.655 29.460 -0.035 0.000 1.412 127 W HN 0.896 nan 8.180 nan 0.000 0.490 128 H N 5.700 124.648 119.070 -0.203 0.000 2.539 128 H HA 0.344 4.901 4.556 0.000 0.000 0.247 128 H C -2.002 172.979 175.328 -0.578 0.000 1.363 128 H CA -1.454 54.386 56.048 -0.347 0.000 1.371 128 H CB 0.388 30.068 29.762 -0.136 0.000 1.438 128 H HN 0.033 nan 8.280 nan 0.000 0.523 129 P HA 0.084 nan 4.420 nan 0.000 0.278 129 P C 0.083 177.168 177.300 -0.358 0.000 1.238 129 P CA -0.486 62.032 63.100 -0.970 0.000 0.794 129 P CB 1.400 32.082 31.700 -1.697 0.000 0.955 130 T N -1.662 112.838 114.554 -0.090 0.000 2.934 130 T HA 0.607 4.957 4.350 0.000 0.000 0.283 130 T C 0.382 175.153 174.700 0.118 0.000 1.005 130 T CA -0.872 61.242 62.100 0.023 0.000 1.041 130 T CB 0.764 69.679 68.868 0.080 0.000 1.042 130 T HN 0.520 nan 8.240 nan 0.000 0.505 131 A N 1.080 123.941 122.820 0.069 0.000 2.565 131 A HA 0.578 4.898 4.320 0.000 0.000 0.237 131 A C 1.029 178.679 177.584 0.109 0.000 1.053 131 A CA 0.448 52.536 52.037 0.085 0.000 0.755 131 A CB -1.070 17.952 19.000 0.037 0.000 0.980 131 A HN 1.951 nan 8.150 nan 0.000 0.506 132 G N -0.184 108.681 108.800 0.109 0.000 2.356 132 G HA2 0.520 4.481 3.960 0.000 0.000 0.300 132 G HA3 0.520 4.481 3.960 0.000 0.000 0.300 132 G C -0.465 174.387 174.900 -0.080 0.000 1.331 132 G CA 0.052 45.122 45.100 -0.051 0.000 0.905 132 G HN 1.797 nan 8.290 nan 0.000 0.587 133 T N -1.142 113.270 114.554 -0.236 0.000 2.824 133 T HA 0.797 5.147 4.350 0.000 0.000 0.280 133 T C -0.858 173.591 174.700 -0.419 0.000 0.995 133 T CA -0.371 61.619 62.100 -0.184 0.000 1.009 133 T CB 1.020 69.812 68.868 -0.127 0.000 0.955 133 T HN 0.617 nan 8.240 nan 0.000 0.452 134 Y N 1.554 121.759 120.300 -0.157 0.000 2.662 134 Y HA 0.695 5.245 4.550 0.000 0.000 0.335 134 Y C -0.834 174.740 175.900 -0.543 0.000 1.066 134 Y CA -1.254 56.773 58.100 -0.122 0.000 1.116 134 Y CB 1.643 40.168 38.460 0.109 0.000 1.308 134 Y HN 0.663 nan 8.280 nan 0.000 0.502 135 Y N -0.366 120.069 120.300 0.225 0.000 2.512 135 Y HA 0.448 4.998 4.550 0.000 0.000 0.348 135 Y C -1.160 174.729 175.900 -0.019 0.000 0.990 135 Y CA -1.640 56.518 58.100 0.096 0.000 1.033 135 Y CB 1.515 40.029 38.460 0.089 0.000 1.259 135 Y HN 0.455 nan 8.280 nan 0.000 0.461 136 Y N 1.097 121.366 120.300 -0.053 0.000 2.341 136 Y HA 0.799 5.349 4.550 0.000 0.000 0.337 136 Y C -0.748 174.956 175.900 -0.326 0.000 1.014 136 Y CA -1.533 56.250 58.100 -0.528 0.000 1.111 136 Y CB 1.060 38.882 38.460 -1.063 0.000 1.194 136 Y HN 0.413 nan 8.280 nan 0.000 0.462 137 V N 0.955 120.680 119.914 -0.315 0.000 3.087 137 V HA 0.614 4.734 4.120 0.000 0.000 0.306 137 V C -0.907 175.178 176.094 -0.014 0.000 1.187 137 V CA -1.343 60.886 62.300 -0.118 0.000 0.999 137 V CB 1.247 32.846 31.823 -0.372 0.000 1.049 137 V HN 1.201 nan 8.190 nan 0.000 0.431 138 C N 2.793 122.170 119.300 0.130 0.000 2.365 138 C HA 0.508 4.968 4.460 0.000 0.000 0.351 138 C C 1.274 176.324 174.990 0.101 0.000 1.240 138 C CA -0.037 59.100 59.018 0.198 0.000 2.062 138 C CB 1.115 29.029 27.740 0.290 0.000 2.387 138 C HN 1.052 nan 8.230 nan 0.000 0.537 139 Q N 3.087 122.978 119.800 0.151 0.000 2.360 139 Q HA 0.225 4.566 4.340 0.000 0.000 0.202 139 Q C 0.076 176.244 176.000 0.279 0.000 0.915 139 Q CA 0.245 56.143 55.803 0.158 0.000 0.943 139 Q CB 0.215 28.998 28.738 0.075 0.000 1.064 139 Q HN 0.748 nan 8.270 nan 0.000 0.511 140 I N 3.509 124.225 120.570 0.242 0.000 2.668 140 I HA 0.004 4.175 4.170 0.000 0.000 0.285 140 I C -2.074 173.937 176.117 -0.176 0.000 1.168 140 I CA -1.820 59.422 61.300 -0.096 0.000 1.424 140 I CB 0.267 37.977 38.000 -0.484 0.000 1.377 140 I HN -0.185 nan 8.210 nan 0.000 0.560 141 P HA -0.051 nan 4.420 nan 0.000 0.258 141 P C 0.829 178.140 177.300 0.019 0.000 1.172 141 P CA 0.926 64.013 63.100 -0.023 0.000 0.762 141 P CB 0.421 32.112 31.700 -0.015 0.000 0.764 142 G N 2.176 111.028 108.800 0.086 0.000 2.253 142 G HA2 -0.331 3.630 3.960 0.000 0.000 0.251 142 G HA3 -0.331 3.630 3.960 0.000 0.000 0.251 142 G C 1.120 176.161 174.900 0.235 0.000 0.998 142 G CA 0.327 45.521 45.100 0.157 0.000 0.621 142 G HN 0.642 nan 8.290 nan 0.000 0.524 143 H N 0.348 119.441 119.070 0.038 0.000 2.299 143 H HA 0.142 4.698 4.556 0.000 0.000 0.302 143 H C 3.101 178.400 175.328 -0.049 0.000 1.078 143 H CA 1.255 57.277 56.048 -0.043 0.000 1.323 143 H CB 0.013 29.755 29.762 -0.033 0.000 1.381 143 H HN 0.554 nan 8.280 nan 0.000 0.498 144 A N 1.323 124.214 122.820 0.117 0.000 1.933 144 A HA -0.123 4.197 4.320 0.000 0.000 0.218 144 A C 2.542 180.275 177.584 0.249 0.000 1.175 144 A CA 1.349 53.439 52.037 0.087 0.000 0.628 144 A CB -0.788 18.068 19.000 -0.240 0.000 0.814 144 A HN 0.472 nan 8.150 nan 0.000 0.444 145 A N -0.448 122.485 122.820 0.188 0.000 2.070 145 A HA -0.029 4.291 4.320 0.000 0.000 0.220 145 A C 2.009 179.687 177.584 0.157 0.000 1.159 145 A CA 2.075 54.219 52.037 0.179 0.000 0.656 145 A CB -0.893 18.184 19.000 0.128 0.000 0.800 145 A HN 0.800 nan 8.150 nan 0.000 0.453 146 T N -5.338 109.286 114.554 0.117 0.000 3.176 146 T HA 0.482 4.832 4.350 0.000 0.000 0.263 146 T C 1.016 175.703 174.700 -0.021 0.000 1.021 146 T CA 0.856 62.986 62.100 0.050 0.000 0.905 146 T CB 0.334 69.220 68.868 0.029 0.000 1.057 146 T HN 1.540 nan 8.240 nan 0.000 0.558 147 G N 1.134 109.961 108.800 0.045 0.000 2.192 147 G HA2 -0.161 3.799 3.960 0.000 0.000 0.193 147 G HA3 -0.161 3.799 3.960 0.000 0.000 0.193 147 G C -0.094 174.585 174.900 -0.368 0.000 0.999 147 G CA -0.236 44.769 45.100 -0.159 0.000 0.659 147 G HN 0.544 nan 8.290 nan 0.000 0.503 148 L N 2.558 123.642 121.223 -0.232 0.000 2.384 148 L HA 0.707 5.047 4.340 0.000 0.000 0.258 148 L C -0.083 176.743 176.870 -0.073 0.000 1.266 148 L CA -0.991 53.628 54.840 -0.369 0.000 1.162 148 L CB -1.585 40.189 42.059 -0.475 0.000 1.375 148 L HN 0.523 nan 8.230 nan 0.000 0.420 149 F N 0.086 119.967 119.950 -0.115 0.000 2.744 149 F HA 0.846 5.373 4.527 0.000 0.000 0.311 149 F C -0.237 175.412 175.800 -0.251 0.000 1.144 149 F CA -0.578 57.337 58.000 -0.142 0.000 0.938 149 F CB 0.596 39.513 39.000 -0.139 0.000 1.292 149 F HN 0.206 nan 8.300 nan 0.000 0.444 150 G N 0.868 109.339 108.800 -0.548 0.000 2.708 150 G HA2 0.563 4.524 3.960 0.000 0.000 0.289 150 G HA3 0.563 4.524 3.960 0.000 0.000 0.289 150 G C -2.463 172.279 174.900 -0.263 0.000 1.416 150 G CA -1.241 43.534 45.100 -0.542 0.000 0.829 150 G HN 0.852 nan 8.290 nan 0.000 0.480 151 K N -0.272 120.164 120.400 0.061 0.000 2.156 151 K HA 0.719 5.039 4.320 0.000 0.000 0.254 151 K C -0.967 175.729 176.600 0.160 0.000 0.950 151 K CA -0.706 55.598 56.287 0.027 0.000 0.849 151 K CB 1.371 33.905 32.500 0.057 0.000 1.100 151 K HN 0.350 nan 8.250 nan 0.000 0.434 152 I N 3.639 124.258 120.570 0.082 0.000 2.466 152 I HA 0.246 4.416 4.170 0.000 0.000 0.289 152 I C -0.977 175.252 176.117 0.185 0.000 1.026 152 I CA -1.166 60.269 61.300 0.225 0.000 1.078 152 I CB 2.108 40.314 38.000 0.343 0.000 1.249 152 I HN 0.229 nan 8.210 nan 0.000 0.429 153 V N 7.109 127.125 119.914 0.169 0.000 2.357 153 V HA 0.346 4.467 4.120 0.000 0.000 0.284 153 V C -0.057 176.126 176.094 0.149 0.000 1.018 153 V CA -0.678 61.705 62.300 0.138 0.000 0.841 153 V CB 1.767 33.642 31.823 0.087 0.000 0.991 153 V HN 0.395 nan 8.190 nan 0.000 0.437 154 V N 6.619 126.638 119.914 0.175 0.000 2.370 154 V HA 0.683 4.804 4.120 0.000 0.000 0.279 154 V C 0.038 176.174 176.094 0.069 0.000 1.029 154 V CA -0.396 61.963 62.300 0.099 0.000 0.870 154 V CB 1.158 33.029 31.823 0.081 0.000 0.984 154 V HN 1.077 nan 8.190 nan 0.000 0.451 155 K N 0.000 120.422 120.400 0.036 0.000 2.780 155 K HA 0.000 4.320 4.320 0.000 0.000 0.191 155 K CA 0.000 56.303 56.287 0.027 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