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 1phk_1_A DATA FIRST_RESID 15 DATA SEQUENCE FYENYEPKEI LGRGVSSVVR RCIHKPTCKE YAVKIIDVTG GGSFSAEEVQ DATA SEQUENCE ELREATLKEV DILRKVSGHP NIIQLKDTYE TNTFFFLVFD LMKKGELFDY DATA SEQUENCE LTEKVTLSEK ETRKIMRALL EVICALHKLN IVHRDLKPEN ILLDDDMNIK DATA SEQUENCE LTDFGFSCQL DPGEKLREVC GTPSYLAPEI IECSMNDNHP GYGKEVDMWS DATA SEQUENCE TGVIMYTLLA GSPPFWHRKQ MLMLRMIMSG NYQFGSPEWD DYSDTVKDLV DATA SEQUENCE SRFLVVQPQK RYTAEEALAH PFFQQYV 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 15 F HA 0.000 nan 4.527 nan 0.000 0.279 15 F C 0.000 175.366 175.800 -0.723 0.000 0.967 15 F CA 0.000 57.151 58.000 -1.415 0.000 1.383 15 F CB 0.000 37.847 39.000 -1.921 0.000 1.145 16 Y N 3.170 123.105 120.300 -0.608 0.000 2.651 16 Y HA -0.011 4.539 4.550 0.001 0.000 0.296 16 Y C 1.863 177.555 175.900 -0.345 0.000 1.150 16 Y CA 1.388 59.213 58.100 -0.459 0.000 1.348 16 Y CB -0.500 37.847 38.460 -0.188 0.000 0.983 16 Y HN 0.236 nan 8.280 nan 0.000 0.555 17 E N -0.904 119.165 120.200 -0.218 0.000 2.385 17 E HA -0.010 4.340 4.350 0.001 0.000 0.194 17 E C 0.897 177.366 176.600 -0.218 0.000 1.013 17 E CA 0.394 56.699 56.400 -0.158 0.000 0.866 17 E CB -0.067 29.569 29.700 -0.107 0.000 0.832 17 E HN 0.563 nan 8.360 nan 0.000 0.500 18 N N -0.512 117.990 118.700 -0.330 0.000 2.273 18 N HA 0.067 4.807 4.740 0.001 0.000 0.192 18 N C -0.577 174.557 175.510 -0.626 0.000 1.132 18 N CA 0.193 53.001 53.050 -0.405 0.000 0.887 18 N CB 0.863 39.164 38.487 -0.311 0.000 1.048 18 N HN 0.084 nan 8.380 nan 0.000 0.490 19 Y N 0.721 120.710 120.300 -0.519 0.000 2.477 19 Y HA 0.287 4.836 4.550 -0.001 0.000 0.347 19 Y C -0.082 175.583 175.900 -0.392 0.000 0.981 19 Y CA -1.021 56.790 58.100 -0.482 0.000 1.033 19 Y CB 1.836 39.804 38.460 -0.820 0.000 1.245 19 Y HN -0.186 nan 8.280 nan 0.000 0.455 20 E N 5.830 126.034 120.200 0.007 0.000 2.055 20 E HA 0.296 4.646 4.350 0.001 0.000 0.274 20 E C -2.747 173.940 176.600 0.146 0.000 0.949 20 E CA -2.298 54.136 56.400 0.056 0.000 0.775 20 E CB 1.111 30.836 29.700 0.042 0.000 1.097 20 E HN 0.246 nan 8.360 nan 0.000 0.404 21 P HA 0.047 nan 4.420 nan 0.000 0.271 21 P C -0.646 176.771 177.300 0.195 0.000 1.220 21 P CA -0.186 63.085 63.100 0.284 0.000 0.768 21 P CB 1.191 33.150 31.700 0.431 0.000 0.848 22 K N 2.486 122.992 120.400 0.175 0.000 2.220 22 K HA 0.316 4.636 4.320 0.001 0.000 0.265 22 K C 0.464 177.131 176.600 0.112 0.000 0.988 22 K CA -0.433 55.930 56.287 0.126 0.000 1.369 22 K CB -0.517 32.051 32.500 0.113 0.000 2.234 22 K HN 0.411 nan 8.250 nan 0.000 0.900 23 E N 0.774 121.028 120.200 0.090 0.000 2.349 23 E HA 0.291 4.642 4.350 0.001 0.000 0.262 23 E C 0.004 176.649 176.600 0.076 0.000 1.088 23 E CA -0.259 56.186 56.400 0.075 0.000 0.899 23 E CB 0.172 29.908 29.700 0.059 0.000 1.044 23 E HN 0.249 nan 8.360 nan 0.000 0.420 24 I N 2.047 122.656 120.570 0.065 0.000 2.618 24 I HA -0.077 4.093 4.170 0.001 0.000 0.284 24 I C 0.712 176.860 176.117 0.051 0.000 1.146 24 I CA 0.219 61.554 61.300 0.057 0.000 1.425 24 I CB 0.282 38.310 38.000 0.048 0.000 1.383 24 I HN 0.498 nan 8.210 nan 0.000 0.562 25 L N 5.378 126.631 121.223 0.049 0.000 2.575 25 L HA 0.392 4.733 4.340 0.001 0.000 0.228 25 L C 0.900 177.787 176.870 0.028 0.000 1.075 25 L CA 0.066 54.931 54.840 0.041 0.000 0.867 25 L CB 0.306 42.392 42.059 0.046 0.000 1.097 25 L HN 0.818 nan 8.230 nan 0.000 0.485 26 G N -0.276 108.537 108.800 0.023 0.000 2.488 26 G HA2 0.536 4.497 3.960 0.001 0.000 0.301 26 G HA3 0.536 4.497 3.960 0.001 0.000 0.301 26 G C -1.861 173.043 174.900 0.006 0.000 1.339 26 G CA -0.548 44.556 45.100 0.006 0.000 0.803 26 G HN -0.100 nan 8.290 nan 0.000 0.482 27 R N -1.125 119.371 120.500 -0.008 0.000 2.629 27 R HA 0.630 4.971 4.340 0.001 0.000 0.266 27 R C -0.418 175.870 176.300 -0.021 0.000 1.051 27 R CA -0.107 55.990 56.100 -0.005 0.000 0.895 27 R CB 1.899 32.201 30.300 0.003 0.000 1.246 27 R HN 1.197 nan 8.270 nan 0.000 0.459 28 G N 0.256 109.045 108.800 -0.018 0.000 3.042 28 G HA2 0.381 4.341 3.960 0.001 0.000 0.278 28 G HA3 0.381 4.341 3.960 0.001 0.000 0.278 28 G C 0.507 175.404 174.900 -0.005 0.000 1.371 28 G CA -0.525 44.559 45.100 -0.027 0.000 1.009 28 G HN 0.330 nan 8.290 nan 0.000 0.523 29 V N 0.488 120.408 119.914 0.010 0.000 2.324 29 V HA -0.145 3.975 4.120 0.001 0.000 0.250 29 V C 2.415 178.532 176.094 0.039 0.000 1.060 29 V CA 2.682 65.006 62.300 0.041 0.000 1.042 29 V CB -0.500 31.375 31.823 0.086 0.000 0.650 29 V HN 0.808 nan 8.190 nan 0.000 0.450 30 S N -1.634 114.095 115.700 0.049 0.000 2.730 30 S HA 0.368 4.838 4.470 0.001 0.000 0.244 30 S C 0.333 174.939 174.600 0.010 0.000 1.022 30 S CA 0.110 58.328 58.200 0.031 0.000 1.014 30 S CB 0.402 63.694 63.200 0.154 0.000 0.963 30 S HN 0.673 nan 8.310 nan 0.000 0.540 31 S N -0.047 115.659 115.700 0.010 0.000 2.720 31 S HA 0.883 5.353 4.470 0.001 0.000 0.287 31 S C -1.112 173.494 174.600 0.011 0.000 1.168 31 S CA -0.811 57.396 58.200 0.012 0.000 0.832 31 S CB 1.585 64.788 63.200 0.006 0.000 1.166 31 S HN 0.248 nan 8.310 nan 0.000 0.493 32 V N 0.654 120.574 119.914 0.010 0.000 2.841 32 V HA 0.636 4.757 4.120 0.001 0.000 0.310 32 V C -1.110 174.989 176.094 0.008 0.000 1.090 32 V CA -0.647 61.661 62.300 0.014 0.000 0.930 32 V CB 1.942 33.782 31.823 0.028 0.000 1.014 32 V HN 0.842 nan 8.190 nan 0.000 0.425 33 V N 4.998 124.925 119.914 0.022 0.000 2.448 33 V HA 0.634 4.755 4.120 0.001 0.000 0.295 33 V C -0.114 176.013 176.094 0.054 0.000 1.025 33 V CA -0.625 61.698 62.300 0.038 0.000 0.859 33 V CB 1.799 33.642 31.823 0.034 0.000 0.988 33 V HN 0.851 nan 8.190 nan 0.000 0.431 34 R N 2.655 123.200 120.500 0.075 0.000 2.795 34 R HA 0.575 4.915 4.340 0.001 0.000 0.275 34 R C -0.450 175.927 176.300 0.130 0.000 0.981 34 R CA -1.008 55.153 56.100 0.101 0.000 0.917 34 R CB 2.788 33.163 30.300 0.125 0.000 1.202 34 R HN 0.665 nan 8.270 nan 0.000 0.469 35 R N 1.144 121.719 120.500 0.126 0.000 2.641 35 R HA 0.327 4.668 4.340 0.001 0.000 0.269 35 R C -0.646 175.765 176.300 0.185 0.000 1.074 35 R CA -0.058 56.126 56.100 0.139 0.000 1.133 35 R CB 0.499 30.862 30.300 0.105 0.000 1.029 35 R HN 0.826 nan 8.270 nan 0.000 0.488 36 C N 2.924 122.362 119.300 0.229 0.000 3.239 36 C HA 0.629 5.090 4.460 0.001 0.000 0.317 36 C C -1.088 174.099 174.990 0.329 0.000 1.310 36 C CA -1.238 57.952 59.018 0.287 0.000 1.371 36 C CB 1.114 29.079 27.740 0.375 0.000 1.714 36 C HN 0.610 nan 8.230 nan 0.000 0.473 37 I N 2.041 122.798 120.570 0.312 0.000 2.406 37 I HA 0.331 4.501 4.170 0.001 0.000 0.290 37 I C 0.345 176.666 176.117 0.339 0.000 0.999 37 I CA 0.056 61.532 61.300 0.292 0.000 1.124 37 I CB 0.970 39.055 38.000 0.142 0.000 1.289 37 I HN 0.927 nan 8.210 nan 0.000 0.441 38 H N 6.398 125.633 119.070 0.274 0.000 3.015 38 H HA 0.114 4.669 4.556 -0.000 0.000 0.268 38 H C 0.781 176.023 175.328 -0.145 0.000 1.113 38 H CA -0.017 55.960 56.048 -0.117 0.000 1.479 38 H CB 0.931 30.721 29.762 0.046 0.000 1.493 38 H HN 0.560 nan 8.280 nan 0.000 0.486 39 K N 4.530 124.683 120.400 -0.411 0.000 2.032 39 K HA -0.185 4.135 4.320 0.001 0.000 0.218 39 K C -0.811 175.559 176.600 -0.382 0.000 1.054 39 K CA 2.045 58.131 56.287 -0.335 0.000 0.941 39 K CB -0.827 31.497 32.500 -0.293 0.000 0.720 39 K HN 0.534 nan 8.250 nan 0.000 0.449 40 P HA -0.167 nan 4.420 nan 0.000 0.215 40 P C 1.425 178.568 177.300 -0.261 0.000 1.157 40 P CA 1.880 64.730 63.100 -0.418 0.000 0.868 40 P CB -0.098 31.312 31.700 -0.482 0.000 0.788 41 T N -5.846 108.551 114.554 -0.261 0.000 3.054 41 T HA 0.023 4.373 4.350 0.001 0.000 0.259 41 T C 1.254 175.966 174.700 0.020 0.000 1.092 41 T CA 0.627 62.726 62.100 -0.003 0.000 1.121 41 T CB -1.335 67.665 68.868 0.220 0.000 0.912 41 T HN 0.071 nan 8.240 nan 0.000 0.489 42 C N 1.217 120.515 119.300 -0.003 0.000 4.497 42 C HA -0.124 4.337 4.460 0.001 0.000 0.268 42 C C 0.479 175.515 174.990 0.077 0.000 1.343 42 C CA 0.218 59.251 59.018 0.025 0.000 1.742 42 C CB -2.330 25.410 27.740 -0.000 0.000 1.450 42 C HN 0.662 nan 8.230 nan 0.000 0.733 43 K N 1.403 121.893 120.400 0.150 0.000 2.144 43 K HA 0.430 4.751 4.320 0.001 0.000 0.270 43 K C 0.422 177.061 176.600 0.064 0.000 1.005 43 K CA -0.037 56.299 56.287 0.082 0.000 0.932 43 K CB 0.674 33.234 32.500 0.101 0.000 1.021 43 K HN 0.651 nan 8.250 nan 0.000 0.462 44 E N 2.113 122.234 120.200 -0.132 0.000 2.277 44 E HA 0.281 4.632 4.350 0.001 0.000 0.274 44 E C -0.924 175.436 176.600 -0.400 0.000 1.022 44 E CA -0.531 55.821 56.400 -0.080 0.000 0.853 44 E CB 0.868 30.555 29.700 -0.021 0.000 1.086 44 E HN 0.402 nan 8.360 nan 0.000 0.397 45 Y N -0.272 120.133 120.300 0.174 0.000 2.829 45 Y HA 0.600 5.154 4.550 0.008 0.000 0.322 45 Y C -0.668 175.319 175.900 0.145 0.000 1.357 45 Y CA -1.073 57.121 58.100 0.157 0.000 1.081 45 Y CB 1.898 40.455 38.460 0.162 0.000 1.339 45 Y HN 0.767 nan 8.280 nan 0.000 0.469 46 A N 0.638 123.663 122.820 0.341 0.000 2.342 46 A HA 0.730 5.050 4.320 0.001 0.000 0.323 46 A C -1.809 175.928 177.584 0.254 0.000 1.125 46 A CA -0.749 51.443 52.037 0.258 0.000 0.785 46 A CB 1.448 20.586 19.000 0.229 0.000 1.221 46 A HN 0.568 nan 8.150 nan 0.000 0.463 47 V N 2.805 122.815 119.914 0.161 0.000 2.483 47 V HA 0.523 4.643 4.120 0.001 0.000 0.297 47 V C -0.320 175.790 176.094 0.027 0.000 1.027 47 V CA -0.672 61.645 62.300 0.029 0.000 0.855 47 V CB 1.447 33.181 31.823 -0.149 0.000 0.995 47 V HN 0.900 nan 8.190 nan 0.000 0.424 48 K N 7.286 127.736 120.400 0.084 0.000 2.267 48 K HA 0.534 4.854 4.320 0.001 0.000 0.282 48 K C -0.927 175.624 176.600 -0.083 0.000 1.078 48 K CA -0.460 55.872 56.287 0.076 0.000 0.903 48 K CB 0.713 33.369 32.500 0.260 0.000 1.111 48 K HN 0.744 nan 8.250 nan 0.000 0.475 49 I N 6.847 127.323 120.570 -0.157 0.000 2.307 49 I HA 0.251 4.421 4.170 0.001 0.000 0.289 49 I C -0.217 175.839 176.117 -0.100 0.000 1.021 49 I CA -0.659 60.447 61.300 -0.323 0.000 1.224 49 I CB 1.096 38.846 38.000 -0.417 0.000 1.376 49 I HN 0.474 nan 8.210 nan 0.000 0.470 50 I N 5.345 125.890 120.570 -0.042 0.000 2.312 50 I HA 0.162 4.333 4.170 0.001 0.000 0.290 50 I C -0.214 175.933 176.117 0.049 0.000 1.008 50 I CA -0.374 60.954 61.300 0.046 0.000 1.226 50 I CB 1.190 39.225 38.000 0.060 0.000 1.371 50 I HN 0.524 nan 8.210 nan 0.000 0.468 51 D N 5.927 126.292 120.400 -0.058 0.000 2.422 51 D HA 0.182 4.822 4.640 0.001 0.000 0.227 51 D C 1.011 177.217 176.300 -0.156 0.000 1.190 51 D CA -0.298 53.468 54.000 -0.389 0.000 0.905 51 D CB 1.139 41.665 40.800 -0.456 0.000 1.034 51 D HN 0.309 nan 8.370 nan 0.000 0.507 52 V N 2.893 122.772 119.914 -0.058 0.000 2.469 52 V HA -0.256 3.864 4.120 0.001 0.000 0.251 52 V C 2.536 178.758 176.094 0.212 0.000 1.064 52 V CA 2.202 64.584 62.300 0.136 0.000 1.066 52 V CB -1.132 30.804 31.823 0.189 0.000 0.667 52 V HN 0.797 nan 8.190 nan 0.000 0.461 53 T N -2.639 111.926 114.554 0.018 0.000 3.055 53 T HA 0.178 4.529 4.350 0.001 0.000 0.265 53 T C 1.774 176.446 174.700 -0.046 0.000 1.111 53 T CA 1.109 63.251 62.100 0.070 0.000 1.118 53 T CB -0.127 68.707 68.868 -0.057 0.000 0.909 53 T HN 0.804 nan 8.240 nan 0.000 0.501 54 G N 1.705 110.244 108.800 -0.434 0.000 2.805 54 G HA2 -0.015 3.946 3.960 0.001 0.000 0.360 54 G HA3 -0.015 3.946 3.960 0.001 0.000 0.360 54 G C 0.598 175.069 174.900 -0.716 0.000 1.164 54 G CA 0.676 45.104 45.100 -1.121 0.000 0.954 54 G HN 1.525 nan 8.290 nan 0.000 0.597 55 G N -3.055 105.314 108.800 -0.718 0.000 2.604 55 G HA2 0.620 4.580 3.960 0.001 0.000 0.242 55 G HA3 0.620 4.580 3.960 0.001 0.000 0.242 55 G C 1.131 176.013 174.900 -0.031 0.000 1.208 55 G CA 1.027 45.975 45.100 -0.253 0.000 0.912 55 G HN 1.623 nan 8.290 nan 0.000 0.502 56 G N 0.164 108.964 108.800 -0.000 0.000 2.553 56 G HA2 -0.214 3.746 3.960 0.001 0.000 0.218 56 G HA3 -0.214 3.746 3.960 0.001 0.000 0.218 56 G C 1.986 176.957 174.900 0.119 0.000 1.195 56 G CA 2.386 47.519 45.100 0.055 0.000 0.779 56 G HN 1.188 nan 8.290 nan 0.000 0.577 57 S N -0.361 115.442 115.700 0.173 0.000 2.507 57 S HA 0.099 4.570 4.470 0.001 0.000 0.235 57 S C 0.528 175.287 174.600 0.265 0.000 0.988 57 S CA -0.149 58.167 58.200 0.192 0.000 0.944 57 S CB -0.333 62.982 63.200 0.191 0.000 0.762 57 S HN 0.133 nan 8.310 nan 0.000 0.526 58 F N 3.605 123.550 119.950 -0.009 0.000 2.661 58 F HA 0.303 4.831 4.527 0.001 0.000 0.356 58 F C 1.218 177.012 175.800 -0.011 0.000 1.244 58 F CA -1.239 56.753 58.000 -0.012 0.000 1.290 58 F CB -0.945 38.043 39.000 -0.020 0.000 1.677 58 F HN 0.111 nan 8.300 nan 0.000 0.649 59 S N 0.421 116.170 115.700 0.082 0.000 2.606 59 S HA 0.360 4.830 4.470 0.001 0.000 0.257 59 S C 1.702 176.317 174.600 0.025 0.000 1.327 59 S CA -0.318 57.908 58.200 0.043 0.000 0.984 59 S CB 0.805 64.010 63.200 0.010 0.000 0.941 59 S HN 0.514 nan 8.310 nan 0.000 0.576 60 A N 1.239 124.070 122.820 0.019 0.000 1.958 60 A HA -0.215 4.106 4.320 0.001 0.000 0.221 60 A C 2.283 179.865 177.584 -0.004 0.000 1.178 60 A CA 1.908 53.953 52.037 0.014 0.000 0.642 60 A CB -1.018 17.988 19.000 0.010 0.000 0.816 60 A HN 0.944 nan 8.150 nan 0.000 0.453 61 E N -0.307 119.880 120.200 -0.022 0.000 2.076 61 E HA -0.161 4.189 4.350 0.001 0.000 0.190 61 E C 1.488 178.039 176.600 -0.081 0.000 0.979 61 E CA 1.072 57.447 56.400 -0.042 0.000 0.807 61 E CB -0.668 29.006 29.700 -0.043 0.000 0.761 61 E HN 0.557 nan 8.360 nan 0.000 0.454 62 E N 1.524 121.651 120.200 -0.122 0.000 2.070 62 E HA -0.120 4.231 4.350 0.001 0.000 0.197 62 E C 2.485 178.911 176.600 -0.290 0.000 1.004 62 E CA 1.079 57.319 56.400 -0.266 0.000 0.805 62 E CB -0.782 28.681 29.700 -0.395 0.000 0.744 62 E HN 0.157 nan 8.360 nan 0.000 0.451 63 V N 1.244 121.082 119.914 -0.127 0.000 2.324 63 V HA -0.312 3.808 4.120 0.001 0.000 0.250 63 V C 2.631 178.717 176.094 -0.012 0.000 1.060 63 V CA 2.317 64.616 62.300 -0.001 0.000 1.042 63 V CB -0.587 31.285 31.823 0.081 0.000 0.650 63 V HN 0.315 nan 8.190 nan 0.000 0.450 64 Q N -0.565 119.221 119.800 -0.024 0.000 2.172 64 Q HA -0.193 4.148 4.340 0.001 0.000 0.200 64 Q C 2.175 178.153 176.000 -0.037 0.000 0.964 64 Q CA 1.260 57.058 55.803 -0.008 0.000 0.855 64 Q CB 0.008 28.741 28.738 -0.007 0.000 0.918 64 Q HN 0.631 nan 8.270 nan 0.000 0.444 65 E N 0.697 120.843 120.200 -0.089 0.000 2.110 65 E HA -0.201 4.150 4.350 0.001 0.000 0.193 65 E C 1.962 178.504 176.600 -0.097 0.000 0.988 65 E CA 0.846 57.183 56.400 -0.105 0.000 0.804 65 E CB -0.325 29.280 29.700 -0.158 0.000 0.745 65 E HN 0.443 nan 8.360 nan 0.000 0.458 66 L N 0.496 121.655 121.223 -0.108 0.000 2.072 66 L HA -0.099 4.242 4.340 0.001 0.000 0.205 66 L C 2.782 179.620 176.870 -0.053 0.000 1.079 66 L CA 1.043 55.843 54.840 -0.066 0.000 0.752 66 L CB -0.054 41.998 42.059 -0.012 0.000 0.906 66 L HN 0.009 nan 8.230 nan 0.000 0.436 67 R N -0.108 120.407 120.500 0.025 0.000 2.094 67 R HA -0.260 4.080 4.340 0.001 0.000 0.239 67 R C 2.108 178.399 176.300 -0.015 0.000 1.137 67 R CA 1.997 58.162 56.100 0.108 0.000 0.943 67 R CB -0.154 30.270 30.300 0.206 0.000 0.850 67 R HN 0.235 nan 8.270 nan 0.000 0.433 68 E N -0.083 120.111 120.200 -0.010 0.000 2.110 68 E HA -0.094 4.256 4.350 0.001 0.000 0.193 68 E C 1.737 178.297 176.600 -0.066 0.000 0.988 68 E CA 1.516 57.901 56.400 -0.025 0.000 0.804 68 E CB -0.275 29.415 29.700 -0.017 0.000 0.745 68 E HN 0.498 nan 8.360 nan 0.000 0.458 69 A N -0.278 122.493 122.820 -0.082 0.000 1.873 69 A HA -0.170 4.150 4.320 0.001 0.000 0.215 69 A C 2.385 179.888 177.584 -0.135 0.000 1.186 69 A CA 2.057 54.049 52.037 -0.074 0.000 0.616 69 A CB -0.974 18.000 19.000 -0.043 0.000 0.823 69 A HN 0.298 nan 8.150 nan 0.000 0.442 70 T N 0.794 115.183 114.554 -0.276 0.000 2.720 70 T HA -0.133 4.217 4.350 0.001 0.000 0.268 70 T C 1.799 176.266 174.700 -0.388 0.000 1.037 70 T CA 1.573 63.387 62.100 -0.477 0.000 1.144 70 T CB -0.463 67.733 68.868 -1.119 0.000 0.864 70 T HN 0.371 nan 8.240 nan 0.000 0.444 71 L N 0.518 121.554 121.223 -0.311 0.000 2.079 71 L HA -0.106 4.235 4.340 0.001 0.000 0.210 71 L C 2.789 179.619 176.870 -0.067 0.000 1.081 71 L CA 1.324 56.096 54.840 -0.112 0.000 0.752 71 L CB -0.490 41.562 42.059 -0.011 0.000 0.896 71 L HN 0.190 nan 8.230 nan 0.000 0.433 72 K N 0.280 120.642 120.400 -0.064 0.000 2.057 72 K HA -0.237 4.084 4.320 0.001 0.000 0.206 72 K C 2.052 178.639 176.600 -0.021 0.000 1.050 72 K CA 1.543 57.813 56.287 -0.029 0.000 0.935 72 K CB 0.015 32.506 32.500 -0.015 0.000 0.715 72 K HN 0.289 nan 8.250 nan 0.000 0.439 73 E N 0.202 120.382 120.200 -0.032 0.000 2.049 73 E HA -0.198 4.152 4.350 0.001 0.000 0.198 73 E C 1.871 178.464 176.600 -0.011 0.000 1.007 73 E CA 1.675 58.077 56.400 0.004 0.000 0.809 73 E CB 0.065 29.759 29.700 -0.010 0.000 0.749 73 E HN 0.071 nan 8.360 nan 0.000 0.450 74 V N 1.357 121.245 119.914 -0.042 0.000 2.332 74 V HA -0.262 3.858 4.120 0.001 0.000 0.248 74 V C 2.168 178.233 176.094 -0.047 0.000 1.055 74 V CA 2.171 64.447 62.300 -0.040 0.000 1.038 74 V CB -0.673 31.133 31.823 -0.027 0.000 0.651 74 V HN 0.394 nan 8.190 nan 0.000 0.450 75 D N 0.043 120.420 120.400 -0.038 0.000 2.092 75 D HA -0.169 4.472 4.640 0.001 0.000 0.193 75 D C 2.013 178.281 176.300 -0.053 0.000 0.994 75 D CA 1.439 55.419 54.000 -0.034 0.000 0.828 75 D CB -0.122 40.666 40.800 -0.019 0.000 0.963 75 D HN 0.271 nan 8.370 nan 0.000 0.450 76 I N 0.430 120.965 120.570 -0.058 0.000 2.179 76 I HA -0.219 3.951 4.170 0.001 0.000 0.242 76 I C 2.607 178.581 176.117 -0.238 0.000 1.088 76 I CA 0.728 61.969 61.300 -0.099 0.000 1.357 76 I CB -1.089 36.890 38.000 -0.035 0.000 1.051 76 I HN 0.193 nan 8.210 nan 0.000 0.409 77 L N 0.367 121.433 121.223 -0.262 0.000 2.013 77 L HA -0.253 4.088 4.340 0.001 0.000 0.212 77 L C 2.900 179.664 176.870 -0.176 0.000 1.073 77 L CA 1.634 56.299 54.840 -0.293 0.000 0.753 77 L CB -0.559 41.435 42.059 -0.107 0.000 0.890 77 L HN 0.216 nan 8.230 nan 0.000 0.432 78 R N -0.194 120.240 120.500 -0.110 0.000 2.096 78 R HA -0.144 4.196 4.340 0.001 0.000 0.235 78 R C 2.273 178.535 176.300 -0.064 0.000 1.127 78 R CA 1.074 57.131 56.100 -0.072 0.000 0.968 78 R CB -0.253 30.015 30.300 -0.053 0.000 0.861 78 R HN 0.393 nan 8.270 nan 0.000 0.440 79 K N 0.577 120.933 120.400 -0.073 0.000 2.097 79 K HA -0.073 4.248 4.320 0.001 0.000 0.205 79 K C 2.005 178.577 176.600 -0.047 0.000 1.050 79 K CA 1.577 57.835 56.287 -0.048 0.000 0.938 79 K CB 0.020 32.499 32.500 -0.035 0.000 0.718 79 K HN 0.212 nan 8.250 nan 0.000 0.442 80 V N -1.843 118.012 119.914 -0.100 0.000 3.647 80 V HA 0.109 4.230 4.120 0.001 0.000 0.279 80 V C 0.848 176.925 176.094 -0.028 0.000 1.314 80 V CA -0.347 61.910 62.300 -0.071 0.000 1.125 80 V CB 0.272 32.007 31.823 -0.148 0.000 0.907 80 V HN 0.009 nan 8.190 nan 0.000 0.434 81 S N 1.217 116.893 115.700 -0.040 0.000 2.563 81 S HA 0.411 4.881 4.470 0.001 0.000 0.294 81 S C 1.425 176.046 174.600 0.034 0.000 1.279 81 S CA 1.269 59.469 58.200 0.000 0.000 1.069 81 S CB 0.061 63.255 63.200 -0.010 0.000 0.828 81 S HN 1.838 nan 8.310 nan 0.000 0.497 82 G N 3.029 111.864 108.800 0.057 0.000 2.255 82 G HA2 -0.171 3.790 3.960 0.001 0.000 0.196 82 G HA3 -0.171 3.790 3.960 0.001 0.000 0.196 82 G C 0.071 175.011 174.900 0.068 0.000 0.998 82 G CA 0.021 45.153 45.100 0.053 0.000 0.656 82 G HN 0.857 nan 8.290 nan 0.000 0.490 83 H N 2.299 121.384 119.070 0.024 0.000 2.646 83 H HA 0.335 4.892 4.556 0.000 0.000 0.325 83 H C -1.241 174.108 175.328 0.035 0.000 1.075 83 H CA -0.762 55.304 56.048 0.031 0.000 1.421 83 H CB 1.795 31.581 29.762 0.040 0.000 1.461 83 H HN 0.027 nan 8.280 nan 0.000 0.525 84 P HA -0.112 nan 4.420 nan 0.000 0.218 84 P C -0.040 177.312 177.300 0.087 0.000 1.146 84 P CA 1.445 64.499 63.100 -0.077 0.000 0.813 84 P CB 0.352 31.945 31.700 -0.178 0.000 0.778 85 N N -1.770 117.125 118.700 0.325 0.000 2.235 85 N HA 0.226 4.967 4.740 0.001 0.000 0.231 85 N C -0.124 175.517 175.510 0.219 0.000 1.177 85 N CA -0.072 53.134 53.050 0.260 0.000 0.874 85 N CB 0.384 39.008 38.487 0.228 0.000 1.097 85 N HN 0.114 nan 8.380 nan 0.000 0.518 86 I N 0.399 121.121 120.570 0.253 0.000 2.603 86 I HA 0.327 4.497 4.170 0.001 0.000 0.300 86 I C -0.243 175.978 176.117 0.173 0.000 1.017 86 I CA -1.288 60.134 61.300 0.202 0.000 1.098 86 I CB 1.719 39.834 38.000 0.191 0.000 1.279 86 I HN -0.078 nan 8.210 nan 0.000 0.437 87 I N 4.061 124.737 120.570 0.177 0.000 2.752 87 I HA -0.056 4.114 4.170 0.001 0.000 0.287 87 I C 0.188 176.423 176.117 0.196 0.000 1.188 87 I CA 0.587 61.974 61.300 0.145 0.000 1.427 87 I CB 0.454 38.470 38.000 0.026 0.000 1.365 87 I HN 0.587 nan 8.210 nan 0.000 0.585 88 Q N 5.987 125.927 119.800 0.233 0.000 2.340 88 Q HA 0.395 4.735 4.340 0.001 0.000 0.259 88 Q C -1.241 174.919 176.000 0.268 0.000 0.964 88 Q CA -0.896 55.030 55.803 0.205 0.000 0.900 88 Q CB 1.150 29.975 28.738 0.144 0.000 1.228 88 Q HN 0.663 nan 8.270 nan 0.000 0.449 89 L N 4.716 126.032 121.223 0.155 0.000 2.360 89 L HA 0.151 4.491 4.340 0.001 0.000 0.276 89 L C 0.061 176.873 176.870 -0.097 0.000 1.121 89 L CA 0.671 55.462 54.840 -0.082 0.000 0.845 89 L CB 0.585 42.569 42.059 -0.125 0.000 1.143 89 L HN 0.672 nan 8.230 nan 0.000 0.452 90 K N 2.291 122.593 120.400 -0.163 0.000 2.350 90 K HA 0.341 4.661 4.320 0.001 0.000 0.196 90 K C -0.154 176.344 176.600 -0.170 0.000 1.084 90 K CA 0.121 56.326 56.287 -0.137 0.000 0.967 90 K CB 0.384 32.784 32.500 -0.167 0.000 0.950 90 K HN 0.584 nan 8.250 nan 0.000 0.512 91 D N -0.393 119.882 120.400 -0.207 0.000 2.623 91 D HA 0.370 5.011 4.640 0.001 0.000 0.241 91 D C -1.333 174.856 176.300 -0.184 0.000 1.241 91 D CA -0.052 53.847 54.000 -0.168 0.000 0.788 91 D CB 2.097 42.882 40.800 -0.025 0.000 1.413 91 D HN -0.122 nan 8.370 nan 0.000 0.429 92 T N 0.819 115.220 114.554 -0.254 0.000 2.894 92 T HA 0.645 4.995 4.350 0.001 0.000 0.309 92 T C -1.394 173.089 174.700 -0.362 0.000 1.208 92 T CA -0.469 61.547 62.100 -0.140 0.000 1.016 92 T CB 1.171 69.991 68.868 -0.080 0.000 1.192 92 T HN 0.264 nan 8.240 nan 0.000 0.491 93 Y N 0.171 120.523 120.300 0.087 0.000 2.571 93 Y HA 0.661 5.211 4.550 0.000 0.000 0.341 93 Y C -0.202 175.753 175.900 0.093 0.000 1.076 93 Y CA -0.935 57.200 58.100 0.058 0.000 1.029 93 Y CB 2.198 40.632 38.460 -0.043 0.000 1.308 93 Y HN 0.669 nan 8.280 nan 0.000 0.461 94 E N 0.993 121.266 120.200 0.122 0.000 2.343 94 E HA 0.642 4.992 4.350 0.001 0.000 0.278 94 E C -1.511 175.080 176.600 -0.014 0.000 0.910 94 E CA -0.602 55.727 56.400 -0.117 0.000 0.757 94 E CB 2.241 31.701 29.700 -0.400 0.000 1.218 94 E HN 0.760 nan 8.360 nan 0.000 0.435 95 T N -0.265 114.293 114.554 0.006 0.000 2.804 95 T HA 0.269 4.619 4.350 0.001 0.000 0.290 95 T C 0.802 175.519 174.700 0.029 0.000 1.099 95 T CA -0.775 61.375 62.100 0.083 0.000 1.011 95 T CB 0.782 69.787 68.868 0.229 0.000 1.291 95 T HN 0.518 nan 8.240 nan 0.000 0.523 96 N N -0.044 118.694 118.700 0.063 0.000 2.680 96 N HA -0.019 4.722 4.740 0.001 0.000 0.197 96 N C 0.542 176.076 175.510 0.040 0.000 1.288 96 N CA 0.730 53.805 53.050 0.042 0.000 0.924 96 N CB -0.461 38.057 38.487 0.053 0.000 1.025 96 N HN 0.732 nan 8.380 nan 0.000 0.447 97 T N -2.158 112.429 114.554 0.055 0.000 3.417 97 T HA 0.240 4.591 4.350 0.001 0.000 0.279 97 T C -0.155 174.382 174.700 -0.273 0.000 0.918 97 T CA -0.147 61.896 62.100 -0.095 0.000 1.005 97 T CB 0.134 68.956 68.868 -0.077 0.000 1.212 97 T HN 0.042 nan 8.240 nan 0.000 0.510 98 F N 0.592 120.567 119.950 0.042 0.000 2.556 98 F HA 0.759 5.287 4.527 0.001 0.000 0.327 98 F C -0.794 174.952 175.800 -0.090 0.000 1.059 98 F CA -1.718 56.261 58.000 -0.034 0.000 0.953 98 F CB 1.264 40.155 39.000 -0.182 0.000 1.227 98 F HN -0.037 nan 8.300 nan 0.000 0.478 99 F N 1.048 121.008 119.950 0.017 0.000 2.522 99 F HA 0.600 5.128 4.527 0.000 0.000 0.324 99 F C -0.994 174.682 175.800 -0.206 0.000 1.077 99 F CA -0.872 57.156 58.000 0.047 0.000 0.944 99 F CB 1.560 40.569 39.000 0.014 0.000 1.175 99 F HN 0.141 nan 8.300 nan 0.000 0.468 100 F N 4.233 124.249 119.950 0.110 0.000 2.513 100 F HA 0.450 4.977 4.527 -0.000 0.000 0.358 100 F C -0.836 174.899 175.800 -0.109 0.000 1.118 100 F CA -0.708 57.200 58.000 -0.153 0.000 1.037 100 F CB 1.042 39.819 39.000 -0.372 0.000 1.276 100 F HN 0.047 nan 8.300 nan 0.000 0.446 101 L N 4.437 125.625 121.223 -0.059 0.000 2.272 101 L HA 0.629 4.969 4.340 0.001 0.000 0.289 101 L C -0.525 176.085 176.870 -0.434 0.000 1.032 101 L CA -1.003 53.676 54.840 -0.268 0.000 0.810 101 L CB 1.558 43.437 42.059 -0.299 0.000 1.205 101 L HN 0.198 nan 8.230 nan 0.000 0.422 102 V N 4.131 123.747 119.914 -0.496 0.000 2.370 102 V HA 0.487 4.608 4.120 0.001 0.000 0.283 102 V C -0.309 175.518 176.094 -0.445 0.000 1.023 102 V CA -0.202 61.876 62.300 -0.371 0.000 0.857 102 V CB 1.356 32.971 31.823 -0.347 0.000 0.985 102 V HN 0.423 nan 8.190 nan 0.000 0.443 103 F N 1.178 121.170 119.950 0.070 0.000 2.631 103 F HA 0.520 5.047 4.527 0.000 0.000 0.328 103 F C 0.484 176.439 175.800 0.260 0.000 1.067 103 F CA -1.166 56.907 58.000 0.122 0.000 0.969 103 F CB 0.943 39.998 39.000 0.093 0.000 1.332 103 F HN 0.339 nan 8.300 nan 0.000 0.490 104 D N 1.204 121.880 120.400 0.461 0.000 2.399 104 D HA 0.140 4.781 4.640 0.001 0.000 0.241 104 D C -0.455 175.975 176.300 0.217 0.000 1.133 104 D CA -0.080 54.124 54.000 0.339 0.000 0.890 104 D CB 1.270 42.200 40.800 0.216 0.000 1.201 104 D HN 0.209 nan 8.370 nan 0.000 0.432 105 L N 2.716 123.997 121.223 0.096 0.000 2.360 105 L HA 0.126 4.467 4.340 0.001 0.000 0.276 105 L C -0.448 176.443 176.870 0.035 0.000 1.121 105 L CA -0.079 54.799 54.840 0.064 0.000 0.845 105 L CB 0.586 42.651 42.059 0.009 0.000 1.143 105 L HN 0.208 nan 8.230 nan 0.000 0.452 106 M N 5.513 125.133 119.600 0.032 0.000 2.111 106 M HA 0.266 4.747 4.480 0.001 0.000 0.351 106 M C 0.998 177.302 176.300 0.006 0.000 1.214 106 M CA 0.099 55.405 55.300 0.011 0.000 1.120 106 M CB 0.750 33.349 32.600 -0.002 0.000 1.443 106 M HN 0.510 nan 8.290 nan 0.000 0.429 107 K N 1.726 122.125 120.400 -0.001 0.000 2.062 107 K HA -0.025 4.295 4.320 0.001 0.000 0.205 107 K C 0.729 177.325 176.600 -0.006 0.000 1.051 107 K CA 0.989 57.275 56.287 -0.002 0.000 0.941 107 K CB 0.237 32.732 32.500 -0.007 0.000 0.719 107 K HN 0.454 nan 8.250 nan 0.000 0.440 108 K N 1.064 121.450 120.400 -0.022 0.000 2.569 108 K HA 0.053 4.374 4.320 0.001 0.000 0.193 108 K C 1.016 177.605 176.600 -0.019 0.000 1.026 108 K CA 0.452 56.717 56.287 -0.035 0.000 1.093 108 K CB -0.141 32.307 32.500 -0.085 0.000 0.849 108 K HN 0.356 nan 8.250 nan 0.000 0.509 109 G N 2.086 110.886 108.800 -0.001 0.000 2.564 109 G HA2 -0.329 3.632 3.960 0.001 0.000 0.273 109 G HA3 -0.329 3.632 3.960 0.001 0.000 0.273 109 G C -0.562 174.350 174.900 0.021 0.000 1.242 109 G CA -0.172 44.939 45.100 0.018 0.000 0.951 109 G HN 0.401 nan 8.290 nan 0.000 0.564 110 E N -0.235 120.001 120.200 0.059 0.000 2.313 110 E HA 0.428 4.779 4.350 0.001 0.000 0.272 110 E C 1.303 177.981 176.600 0.130 0.000 1.038 110 E CA -0.574 55.877 56.400 0.086 0.000 0.863 110 E CB 1.549 31.332 29.700 0.139 0.000 1.060 110 E HN 0.454 nan 8.360 nan 0.000 0.402 111 L N 3.019 124.318 121.223 0.126 0.000 2.201 111 L HA -0.107 4.233 4.340 0.001 0.000 0.212 111 L C 1.605 178.603 176.870 0.214 0.000 1.105 111 L CA 1.511 56.453 54.840 0.169 0.000 0.775 111 L CB -0.442 41.691 42.059 0.124 0.000 0.913 111 L HN 0.673 nan 8.230 nan 0.000 0.440 112 F N 0.392 120.378 119.950 0.061 0.000 2.075 112 F HA -0.232 4.295 4.527 -0.000 0.000 0.297 112 F C 2.189 178.024 175.800 0.058 0.000 1.113 112 F CA 2.041 60.072 58.000 0.051 0.000 1.218 112 F CB -0.356 38.661 39.000 0.028 0.000 0.984 112 F HN 0.183 nan 8.300 nan 0.000 0.472 113 D N -0.574 119.946 120.400 0.202 0.000 2.104 113 D HA -0.263 4.377 4.640 0.001 0.000 0.194 113 D C 2.055 178.383 176.300 0.046 0.000 0.994 113 D CA 1.771 55.828 54.000 0.094 0.000 0.830 113 D CB -0.980 39.913 40.800 0.155 0.000 0.959 113 D HN 0.390 nan 8.370 nan 0.000 0.452 114 Y N 1.419 121.698 120.300 -0.035 0.000 2.128 114 Y HA -0.211 4.341 4.550 0.002 0.000 0.284 114 Y C 2.250 178.097 175.900 -0.089 0.000 1.154 114 Y CA 1.029 59.102 58.100 -0.045 0.000 1.149 114 Y CB -0.679 37.771 38.460 -0.018 0.000 0.976 114 Y HN -0.065 nan 8.280 nan 0.000 0.505 115 L N -0.360 120.778 121.223 -0.142 0.000 2.083 115 L HA -0.173 4.168 4.340 0.001 0.000 0.209 115 L C 2.223 178.904 176.870 -0.315 0.000 1.083 115 L CA 2.456 57.133 54.840 -0.271 0.000 0.752 115 L CB -1.127 40.823 42.059 -0.182 0.000 0.899 115 L HN 0.252 nan 8.230 nan 0.000 0.433 116 T N -0.530 113.810 114.554 -0.356 0.000 2.635 116 T HA -0.231 4.119 4.350 0.001 0.000 0.267 116 T C 1.743 176.313 174.700 -0.217 0.000 1.040 116 T CA 2.018 63.917 62.100 -0.334 0.000 1.156 116 T CB -0.193 68.481 68.868 -0.324 0.000 0.863 116 T HN 0.470 nan 8.240 nan 0.000 0.430 117 E N 0.308 120.401 120.200 -0.179 0.000 2.047 117 E HA -0.069 4.281 4.350 0.001 0.000 0.191 117 E C 2.305 178.791 176.600 -0.190 0.000 0.987 117 E CA 0.710 57.025 56.400 -0.143 0.000 0.799 117 E CB 0.077 29.730 29.700 -0.079 0.000 0.752 117 E HN 0.221 nan 8.360 nan 0.000 0.449 118 K N 0.401 120.619 120.400 -0.303 0.000 2.439 118 K HA -0.036 4.285 4.320 0.001 0.000 0.197 118 K C 1.504 177.964 176.600 -0.234 0.000 1.041 118 K CA 0.405 56.502 56.287 -0.316 0.000 0.970 118 K CB 0.367 32.550 32.500 -0.529 0.000 0.773 118 K HN 0.045 nan 8.250 nan 0.000 0.479 119 V N -0.783 119.000 119.914 -0.220 0.000 0.516 119 V HA -0.358 3.763 4.120 0.001 0.000 0.092 119 V C 0.655 176.641 176.094 -0.180 0.000 2.243 119 V CA 2.472 64.664 62.300 -0.180 0.000 3.573 119 V CB -1.724 30.013 31.823 -0.143 0.000 0.862 119 V HN 0.657 nan 8.190 nan 0.000 0.902 120 T N -1.917 112.530 114.554 -0.178 0.000 2.843 120 T HA 0.753 5.104 4.350 0.001 0.000 0.302 120 T C -1.149 173.456 174.700 -0.159 0.000 1.232 120 T CA -0.657 61.345 62.100 -0.164 0.000 1.009 120 T CB 2.429 71.213 68.868 -0.140 0.000 1.254 120 T HN 0.501 nan 8.240 nan 0.000 0.504 121 L N 1.817 122.960 121.223 -0.134 0.000 2.319 121 L HA 0.695 5.036 4.340 0.001 0.000 0.267 121 L C 0.951 177.803 176.870 -0.029 0.000 1.011 121 L CA -1.268 53.517 54.840 -0.092 0.000 0.818 121 L CB 2.215 44.237 42.059 -0.063 0.000 1.316 121 L HN 1.048 nan 8.230 nan 0.000 0.432 122 S N -0.725 114.984 115.700 0.015 0.000 2.596 122 S HA 0.009 4.480 4.470 0.001 0.000 0.260 122 S C 0.833 175.483 174.600 0.084 0.000 1.336 122 S CA -0.049 58.200 58.200 0.082 0.000 0.993 122 S CB 1.041 64.274 63.200 0.054 0.000 0.923 122 S HN 0.821 nan 8.310 nan 0.000 0.567 123 E N 0.691 120.985 120.200 0.156 0.000 2.152 123 E HA -0.113 4.238 4.350 0.001 0.000 0.192 123 E C 1.779 178.462 176.600 0.139 0.000 0.983 123 E CA 0.869 57.352 56.400 0.137 0.000 0.818 123 E CB -0.127 29.717 29.700 0.241 0.000 0.758 123 E HN 0.711 nan 8.360 nan 0.000 0.467 124 K N 0.354 120.805 120.400 0.085 0.000 2.103 124 K HA -0.109 4.212 4.320 0.001 0.000 0.204 124 K C 2.180 178.816 176.600 0.060 0.000 1.052 124 K CA 1.100 57.411 56.287 0.040 0.000 0.945 124 K CB 0.009 32.528 32.500 0.031 0.000 0.722 124 K HN 0.163 nan 8.250 nan 0.000 0.443 125 E N 0.172 120.416 120.200 0.074 0.000 2.028 125 E HA -0.134 4.216 4.350 0.001 0.000 0.191 125 E C 1.824 178.490 176.600 0.111 0.000 0.988 125 E CA 1.365 57.820 56.400 0.091 0.000 0.799 125 E CB 0.122 29.881 29.700 0.097 0.000 0.755 125 E HN 0.203 nan 8.360 nan 0.000 0.447 126 T N 0.767 115.383 114.554 0.103 0.000 2.737 126 T HA -0.225 4.126 4.350 0.001 0.000 0.269 126 T C 1.821 176.658 174.700 0.229 0.000 1.040 126 T CA 1.601 63.777 62.100 0.126 0.000 1.142 126 T CB -0.259 68.641 68.868 0.053 0.000 0.861 126 T HN 0.170 nan 8.240 nan 0.000 0.456 127 R N 0.774 121.416 120.500 0.236 0.000 2.115 127 R HA -0.051 4.290 4.340 0.001 0.000 0.230 127 R C 2.443 178.907 176.300 0.274 0.000 1.111 127 R CA 1.066 57.301 56.100 0.225 0.000 0.976 127 R CB -0.041 30.096 30.300 -0.272 0.000 0.870 127 R HN 0.097 nan 8.270 nan 0.000 0.445 128 K N 0.941 121.443 120.400 0.171 0.000 1.984 128 K HA -0.109 4.212 4.320 0.001 0.000 0.209 128 K C 2.047 178.741 176.600 0.158 0.000 1.046 128 K CA 1.620 57.996 56.287 0.148 0.000 0.934 128 K CB -0.297 32.264 32.500 0.101 0.000 0.717 128 K HN 0.235 nan 8.250 nan 0.000 0.438 129 I N 1.076 121.735 120.570 0.149 0.000 2.142 129 I HA -0.321 3.850 4.170 0.001 0.000 0.240 129 I C 2.451 178.655 176.117 0.145 0.000 1.078 129 I CA 1.029 62.403 61.300 0.124 0.000 1.343 129 I CB -0.256 37.813 38.000 0.115 0.000 1.046 129 I HN 0.150 nan 8.210 nan 0.000 0.405 130 M N 0.013 119.753 119.600 0.233 0.000 2.108 130 M HA -0.215 4.265 4.480 0.001 0.000 0.261 130 M C 2.334 178.761 176.300 0.211 0.000 1.066 130 M CA 1.587 57.056 55.300 0.283 0.000 1.107 130 M CB -1.460 31.437 32.600 0.496 0.000 1.356 130 M HN 0.208 nan 8.290 nan 0.000 0.406 131 R N -0.026 120.621 120.500 0.245 0.000 2.083 131 R HA -0.141 4.200 4.340 0.001 0.000 0.237 131 R C 2.141 178.400 176.300 -0.069 0.000 1.137 131 R CA 1.884 57.922 56.100 -0.103 0.000 0.951 131 R CB -0.208 30.131 30.300 0.065 0.000 0.851 131 R HN 0.349 nan 8.270 nan 0.000 0.434 132 A N 0.942 123.778 122.820 0.026 0.000 1.873 132 A HA -0.160 4.161 4.320 0.001 0.000 0.215 132 A C 2.034 179.625 177.584 0.012 0.000 1.186 132 A CA 1.161 53.218 52.037 0.034 0.000 0.616 132 A CB -0.639 18.394 19.000 0.054 0.000 0.823 132 A HN 0.370 nan 8.150 nan 0.000 0.442 133 L N -0.029 121.193 121.223 -0.001 0.000 2.012 133 L HA -0.143 4.198 4.340 0.001 0.000 0.210 133 L C 2.332 179.152 176.870 -0.083 0.000 1.073 133 L CA 1.797 56.609 54.840 -0.046 0.000 0.748 133 L CB -0.570 41.464 42.059 -0.043 0.000 0.891 133 L HN 0.419 nan 8.230 nan 0.000 0.431 134 L N -0.857 120.322 121.223 -0.074 0.000 2.083 134 L HA -0.229 4.111 4.340 0.001 0.000 0.209 134 L C 2.472 179.286 176.870 -0.094 0.000 1.083 134 L CA 1.464 56.251 54.840 -0.089 0.000 0.752 134 L CB -0.616 41.386 42.059 -0.095 0.000 0.899 134 L HN 0.363 nan 8.230 nan 0.000 0.433 135 E N -0.535 119.621 120.200 -0.073 0.000 2.150 135 E HA -0.169 4.182 4.350 0.001 0.000 0.193 135 E C 2.269 178.847 176.600 -0.037 0.000 0.985 135 E CA 1.012 57.402 56.400 -0.016 0.000 0.814 135 E CB 0.040 29.768 29.700 0.047 0.000 0.752 135 E HN 0.264 nan 8.360 nan 0.000 0.466 136 V N 1.114 120.954 119.914 -0.123 0.000 2.283 136 V HA -0.224 3.897 4.120 0.001 0.000 0.243 136 V C 2.164 178.114 176.094 -0.241 0.000 1.039 136 V CA 1.433 63.540 62.300 -0.322 0.000 1.016 136 V CB -0.271 31.407 31.823 -0.242 0.000 0.650 136 V HN 0.260 nan 8.190 nan 0.000 0.449 137 I N -0.667 119.771 120.570 -0.219 0.000 2.361 137 I HA -0.290 3.880 4.170 0.001 0.000 0.251 137 I C 2.622 178.539 176.117 -0.334 0.000 1.133 137 I CA 1.344 62.446 61.300 -0.330 0.000 1.413 137 I CB -0.482 37.297 38.000 -0.367 0.000 1.073 137 I HN 0.407 nan 8.210 nan 0.000 0.424 138 C N 0.778 119.981 119.300 -0.162 0.000 2.429 138 C HA -0.122 4.339 4.460 0.001 0.000 0.277 138 C C 3.177 178.169 174.990 0.004 0.000 1.262 138 C CA 1.129 60.120 59.018 -0.045 0.000 1.733 138 C CB -0.951 26.781 27.740 -0.013 0.000 2.010 138 C HN 0.583 nan 8.230 nan 0.000 0.483 139 A N -0.106 122.698 122.820 -0.027 0.000 1.898 139 A HA -0.005 4.316 4.320 0.001 0.000 0.216 139 A C 2.149 179.754 177.584 0.036 0.000 1.181 139 A CA 1.409 53.454 52.037 0.014 0.000 0.620 139 A CB -0.583 18.408 19.000 -0.015 0.000 0.819 139 A HN 0.637 nan 8.150 nan 0.000 0.442 140 L N -1.486 119.743 121.223 0.011 0.000 2.056 140 L HA -0.195 4.146 4.340 0.001 0.000 0.207 140 L C 2.527 179.526 176.870 0.215 0.000 1.078 140 L CA 1.597 56.501 54.840 0.107 0.000 0.749 140 L CB -0.831 41.299 42.059 0.117 0.000 0.901 140 L HN 0.547 nan 8.230 nan 0.000 0.433 141 H N -0.620 118.489 119.070 0.064 0.000 2.423 141 H HA -0.170 4.387 4.556 0.002 0.000 0.297 141 H C 2.164 177.525 175.328 0.054 0.000 1.075 141 H CA 0.790 56.877 56.048 0.065 0.000 1.342 141 H CB 0.290 30.091 29.762 0.066 0.000 1.395 141 H HN 0.081 nan 8.280 nan 0.000 0.530 142 K N 1.580 122.084 120.400 0.173 0.000 2.209 142 K HA -0.063 4.258 4.320 0.001 0.000 0.204 142 K C 1.413 178.066 176.600 0.087 0.000 1.048 142 K CA 0.969 57.320 56.287 0.107 0.000 0.940 142 K CB -0.118 32.434 32.500 0.085 0.000 0.729 142 K HN 0.276 nan 8.250 nan 0.000 0.451 143 L N 0.120 121.401 121.223 0.097 0.000 2.628 143 L HA 0.181 4.522 4.340 0.001 0.000 0.229 143 L C 0.024 176.940 176.870 0.077 0.000 1.137 143 L CA -0.183 54.703 54.840 0.076 0.000 0.909 143 L CB -0.426 41.677 42.059 0.072 0.000 1.137 143 L HN 0.251 nan 8.230 nan 0.000 0.470 144 N N 1.048 119.801 118.700 0.089 0.000 2.735 144 N HA -0.197 4.543 4.740 0.001 0.000 0.248 144 N C -0.540 175.021 175.510 0.085 0.000 1.083 144 N CA 0.625 53.713 53.050 0.065 0.000 0.703 144 N CB -1.101 37.406 38.487 0.034 0.000 1.005 144 N HN 0.321 nan 8.380 nan 0.000 0.550 145 I N 0.031 120.691 120.570 0.149 0.000 2.377 145 I HA 0.348 4.519 4.170 0.001 0.000 0.293 145 I C 0.243 176.514 176.117 0.256 0.000 0.987 145 I CA -1.039 60.365 61.300 0.173 0.000 1.185 145 I CB 1.660 39.772 38.000 0.187 0.000 1.341 145 I HN -0.232 nan 8.210 nan 0.000 0.455 146 V N 5.272 125.311 119.914 0.208 0.000 2.435 146 V HA 0.166 4.287 4.120 0.001 0.000 0.290 146 V C 0.885 177.119 176.094 0.233 0.000 1.030 146 V CA -0.505 61.945 62.300 0.250 0.000 0.881 146 V CB 1.408 33.341 31.823 0.184 0.000 0.983 146 V HN 0.756 nan 8.190 nan 0.000 0.445 147 H N 4.819 123.977 119.070 0.146 0.000 2.343 147 H HA 0.058 4.614 4.556 0.001 0.000 0.303 147 H C 1.424 176.789 175.328 0.062 0.000 1.068 147 H CA 1.701 57.761 56.048 0.019 0.000 1.359 147 H CB 0.357 30.028 29.762 -0.150 0.000 1.402 147 H HN 0.701 nan 8.280 nan 0.000 0.515 148 R N -0.367 120.290 120.500 0.261 0.000 3.994 148 R HA -0.176 4.165 4.340 0.001 0.000 0.403 148 R C -0.514 175.967 176.300 0.301 0.000 1.126 148 R CA 1.149 57.398 56.100 0.248 0.000 1.143 148 R CB -1.417 29.026 30.300 0.239 0.000 1.695 148 R HN 0.341 nan 8.270 nan 0.000 0.555 149 D N 0.160 120.801 120.400 0.401 0.000 2.914 149 D HA 0.204 4.844 4.640 0.001 0.000 0.349 149 D C -0.406 175.916 176.300 0.037 0.000 1.540 149 D CA -0.164 53.965 54.000 0.214 0.000 0.778 149 D CB 0.346 41.161 40.800 0.024 0.000 1.213 149 D HN 0.094 nan 8.370 nan 0.000 0.451 150 L N 2.092 123.286 121.223 -0.049 0.000 2.500 150 L HA 0.185 4.525 4.340 0.001 0.000 0.272 150 L C 0.531 177.252 176.870 -0.247 0.000 1.149 150 L CA 0.656 55.335 54.840 -0.268 0.000 0.897 150 L CB 0.059 42.005 42.059 -0.189 0.000 1.178 150 L HN 0.092 nan 8.230 nan 0.000 0.473 151 K N 2.536 122.745 120.400 -0.318 0.000 2.625 151 K HA 0.372 4.692 4.320 0.001 0.000 0.284 151 K C -2.848 173.633 176.600 -0.198 0.000 0.984 151 K CA -1.486 54.541 56.287 -0.435 0.000 0.865 151 K CB 1.394 33.377 32.500 -0.863 0.000 1.468 151 K HN -0.123 nan 8.250 nan 0.000 0.407 152 P HA -0.198 nan 4.420 nan 0.000 0.216 152 P C 0.288 177.624 177.300 0.059 0.000 1.150 152 P CA 1.485 64.643 63.100 0.097 0.000 0.843 152 P CB 0.150 32.028 31.700 0.298 0.000 0.787 153 E N -1.159 119.010 120.200 -0.052 0.000 2.265 153 E HA -0.103 4.248 4.350 0.001 0.000 0.196 153 E C 1.111 177.634 176.600 -0.128 0.000 0.996 153 E CA 0.821 57.142 56.400 -0.131 0.000 0.832 153 E CB -0.635 28.886 29.700 -0.298 0.000 0.756 153 E HN 0.278 nan 8.360 nan 0.000 0.491 154 N N -0.057 118.548 118.700 -0.157 0.000 2.235 154 N HA 0.148 4.888 4.740 0.001 0.000 0.209 154 N C -0.536 174.878 175.510 -0.160 0.000 1.122 154 N CA 0.177 53.123 53.050 -0.172 0.000 0.845 154 N CB 0.845 39.208 38.487 -0.207 0.000 1.004 154 N HN 0.142 nan 8.380 nan 0.000 0.499 155 I N 1.759 122.266 120.570 -0.106 0.000 2.382 155 I HA 0.300 4.470 4.170 0.001 0.000 0.285 155 I C -0.151 175.945 176.117 -0.035 0.000 1.007 155 I CA -0.481 60.772 61.300 -0.078 0.000 1.142 155 I CB 1.353 39.318 38.000 -0.060 0.000 1.289 155 I HN -0.302 nan 8.210 nan 0.000 0.453 156 L N 6.282 127.481 121.223 -0.040 0.000 2.376 156 L HA 0.646 4.986 4.340 0.001 0.000 0.267 156 L C -0.571 176.283 176.870 -0.027 0.000 1.035 156 L CA -0.989 53.835 54.840 -0.027 0.000 0.800 156 L CB 1.440 43.477 42.059 -0.038 0.000 1.290 156 L HN 0.400 nan 8.230 nan 0.000 0.462 157 L N 0.174 121.376 121.223 -0.036 0.000 2.386 157 L HA 0.381 4.721 4.340 0.001 0.000 0.271 157 L C -0.839 176.004 176.870 -0.045 0.000 0.993 157 L CA -0.733 54.072 54.840 -0.059 0.000 0.819 157 L CB 2.023 44.010 42.059 -0.121 0.000 1.294 157 L HN 0.630 nan 8.230 nan 0.000 0.414 158 D N -0.720 119.656 120.400 -0.039 0.000 2.511 158 D HA 0.163 4.803 4.640 0.001 0.000 0.276 158 D C 0.371 176.648 176.300 -0.039 0.000 1.220 158 D CA -0.482 53.502 54.000 -0.026 0.000 1.077 158 D CB 0.601 41.395 40.800 -0.010 0.000 1.126 158 D HN 0.369 nan 8.370 nan 0.000 0.583 159 D N -0.759 119.624 120.400 -0.027 0.000 2.116 159 D HA -0.140 4.501 4.640 0.001 0.000 0.193 159 D C 0.705 176.984 176.300 -0.036 0.000 0.998 159 D CA 1.359 55.342 54.000 -0.028 0.000 0.836 159 D CB -0.446 40.343 40.800 -0.018 0.000 0.951 159 D HN 0.440 nan 8.370 nan 0.000 0.449 160 D N -0.172 120.209 120.400 -0.031 0.000 2.324 160 D HA 0.020 4.661 4.640 0.001 0.000 0.235 160 D C 0.792 177.063 176.300 -0.048 0.000 1.095 160 D CA -0.001 53.980 54.000 -0.031 0.000 0.871 160 D CB 0.052 40.841 40.800 -0.019 0.000 0.906 160 D HN -0.040 nan 8.370 nan 0.000 0.522 161 M N -0.703 118.852 119.600 -0.076 0.000 2.856 161 M HA -0.217 4.263 4.480 0.001 0.000 0.189 161 M C -0.706 175.542 176.300 -0.086 0.000 0.612 161 M CA 0.529 55.755 55.300 -0.124 0.000 0.673 161 M CB -2.188 30.314 32.600 -0.164 0.000 2.440 161 M HN 0.111 nan 8.290 nan 0.000 0.437 162 N N 1.177 119.850 118.700 -0.045 0.000 2.530 162 N HA 0.324 5.065 4.740 0.001 0.000 0.273 162 N C 0.411 175.912 175.510 -0.015 0.000 1.173 162 N CA -0.325 52.714 53.050 -0.018 0.000 0.967 162 N CB 0.953 39.439 38.487 -0.002 0.000 1.109 162 N HN 0.195 nan 8.380 nan 0.000 0.453 163 I N 1.751 122.321 120.570 0.000 0.000 2.692 163 I HA 0.014 4.184 4.170 0.001 0.000 0.284 163 I C 0.724 176.853 176.117 0.020 0.000 1.159 163 I CA 0.525 61.827 61.300 0.003 0.000 1.423 163 I CB 0.030 38.038 38.000 0.013 0.000 1.380 163 I HN 0.187 nan 8.210 nan 0.000 0.580 164 K N 5.781 126.187 120.400 0.009 0.000 2.640 164 K HA 0.274 4.594 4.320 0.001 0.000 0.245 164 K C -1.037 175.565 176.600 0.005 0.000 0.962 164 K CA -0.970 55.334 56.287 0.028 0.000 0.896 164 K CB 1.985 34.500 32.500 0.025 0.000 1.147 164 K HN 0.325 nan 8.250 nan 0.000 0.445 165 L N 3.441 124.674 121.223 0.017 0.000 2.462 165 L HA 0.184 4.524 4.340 0.001 0.000 0.272 165 L C 0.343 177.242 176.870 0.048 0.000 1.166 165 L CA 0.908 55.723 54.840 -0.041 0.000 0.880 165 L CB 0.383 42.397 42.059 -0.075 0.000 1.142 165 L HN 0.782 nan 8.230 nan 0.000 0.473 166 T N 0.543 115.059 114.554 -0.062 0.000 2.724 166 T HA 0.474 4.824 4.350 0.001 0.000 0.274 166 T C -0.282 174.376 174.700 -0.070 0.000 0.984 166 T CA -0.380 61.709 62.100 -0.018 0.000 1.024 166 T CB 1.000 69.772 68.868 -0.160 0.000 1.320 166 T HN 0.645 nan 8.240 nan 0.000 0.555 167 D N -0.248 120.127 120.400 -0.042 0.000 3.357 167 D HA -0.157 4.483 4.640 0.001 0.000 0.238 167 D C -0.854 175.304 176.300 -0.238 0.000 1.126 167 D CA 0.245 54.188 54.000 -0.096 0.000 0.984 167 D CB -1.452 39.246 40.800 -0.171 0.000 0.925 167 D HN 0.532 nan 8.370 nan 0.000 0.414 168 F N 0.231 120.083 119.950 -0.164 0.000 2.713 168 F HA 0.379 4.906 4.527 -0.001 0.000 0.294 168 F C 2.203 177.879 175.800 -0.207 0.000 1.152 168 F CA 0.138 57.975 58.000 -0.272 0.000 1.385 168 F CB 0.527 39.461 39.000 -0.111 0.000 0.981 168 F HN 0.345 nan 8.300 nan 0.000 0.514 169 G N -0.518 108.205 108.800 -0.129 0.000 2.509 169 G HA2 -0.198 3.763 3.960 0.001 0.000 0.218 169 G HA3 -0.198 3.763 3.960 0.001 0.000 0.218 169 G C 1.125 176.083 174.900 0.097 0.000 1.124 169 G CA 0.667 45.710 45.100 -0.095 0.000 0.776 169 G HN 0.275 nan 8.290 nan 0.000 0.547 170 F N 0.413 120.289 119.950 -0.123 0.000 2.706 170 F HA 0.433 4.962 4.527 0.002 0.000 0.313 170 F C 1.317 177.065 175.800 -0.087 0.000 1.096 170 F CA -1.616 56.332 58.000 -0.088 0.000 1.219 170 F CB -0.191 38.765 39.000 -0.074 0.000 1.051 170 F HN -0.046 nan 8.300 nan 0.000 0.568 171 S N 0.071 115.798 115.700 0.045 0.000 2.579 171 S HA 0.417 4.888 4.470 0.001 0.000 0.275 171 S C -0.284 174.370 174.600 0.091 0.000 1.345 171 S CA 0.168 58.397 58.200 0.047 0.000 1.031 171 S CB 0.381 63.643 63.200 0.103 0.000 0.892 171 S HN 0.227 nan 8.310 nan 0.000 0.529 172 C N 2.992 122.349 119.300 0.096 0.000 2.811 172 C HA 0.419 4.880 4.460 0.001 0.000 0.352 172 C C -0.498 174.533 174.990 0.067 0.000 1.098 172 C CA -0.827 58.229 59.018 0.064 0.000 1.295 172 C CB 1.374 29.136 27.740 0.036 0.000 1.758 172 C HN 0.948 nan 8.230 nan 0.000 0.488 173 Q N 2.594 122.422 119.800 0.048 0.000 2.296 173 Q HA 0.675 5.016 4.340 0.001 0.000 0.257 173 Q C -1.259 174.753 176.000 0.021 0.000 0.942 173 Q CA -0.225 55.604 55.803 0.044 0.000 0.939 173 Q CB 0.678 29.437 28.738 0.035 0.000 1.198 173 Q HN 0.703 nan 8.270 nan 0.000 0.429 174 L N 3.270 124.503 121.223 0.018 0.000 2.325 174 L HA 0.386 4.727 4.340 0.001 0.000 0.279 174 L C 0.046 176.913 176.870 -0.005 0.000 1.054 174 L CA -0.915 53.922 54.840 -0.004 0.000 0.804 174 L CB 1.163 43.214 42.059 -0.013 0.000 1.200 174 L HN 0.611 nan 8.230 nan 0.000 0.436 175 D N 2.431 122.823 120.400 -0.014 0.000 2.344 175 D HA 0.198 4.839 4.640 0.001 0.000 0.244 175 D C -2.248 174.043 176.300 -0.014 0.000 1.134 175 D CA -1.106 52.886 54.000 -0.012 0.000 0.930 175 D CB 0.915 41.705 40.800 -0.017 0.000 1.175 175 D HN 0.210 nan 8.370 nan 0.000 0.437 176 P HA 0.057 nan 4.420 nan 0.000 0.261 176 P C 0.780 178.069 177.300 -0.018 0.000 1.183 176 P CA 0.700 63.794 63.100 -0.010 0.000 0.761 176 P CB 0.388 32.084 31.700 -0.006 0.000 0.785 177 G N 1.910 110.698 108.800 -0.021 0.000 2.212 177 G HA2 -0.307 3.653 3.960 0.001 0.000 0.266 177 G HA3 -0.307 3.653 3.960 0.001 0.000 0.266 177 G C 0.282 175.159 174.900 -0.039 0.000 0.978 177 G CA 0.024 45.107 45.100 -0.027 0.000 0.632 177 G HN 0.632 nan 8.290 nan 0.000 0.537 178 E N 0.893 121.068 120.200 -0.042 0.000 2.384 178 E HA 0.393 4.744 4.350 0.001 0.000 0.266 178 E C 0.113 176.665 176.600 -0.080 0.000 1.012 178 E CA -0.006 56.359 56.400 -0.058 0.000 0.901 178 E CB 0.321 29.990 29.700 -0.052 0.000 0.967 178 E HN 0.126 nan 8.360 nan 0.000 0.435 179 K N 3.416 123.750 120.400 -0.110 0.000 2.350 179 K HA 0.528 4.848 4.320 0.001 0.000 0.241 179 K C -0.415 176.031 176.600 -0.258 0.000 0.994 179 K CA -0.794 55.392 56.287 -0.167 0.000 0.839 179 K CB 1.373 33.792 32.500 -0.136 0.000 1.244 179 K HN 0.481 nan 8.250 nan 0.000 0.443 180 L N 0.897 121.824 121.223 -0.493 0.000 2.303 180 L HA 0.545 4.886 4.340 0.001 0.000 0.266 180 L C 1.132 177.579 176.870 -0.705 0.000 1.011 180 L CA -0.636 53.811 54.840 -0.655 0.000 0.818 180 L CB 1.766 43.269 42.059 -0.928 0.000 1.326 180 L HN 0.515 nan 8.230 nan 0.000 0.435 181 R N -0.604 119.666 120.500 -0.383 0.000 2.582 181 R HA 0.140 4.481 4.340 0.001 0.000 0.285 181 R C -0.586 175.725 176.300 0.018 0.000 0.940 181 R CA -0.353 55.677 56.100 -0.116 0.000 1.072 181 R CB 0.893 31.154 30.300 -0.066 0.000 1.527 181 R HN 0.582 nan 8.270 nan 0.000 0.538 182 E N 1.400 121.587 120.200 -0.021 0.000 2.392 182 E HA 0.133 4.484 4.350 0.001 0.000 0.264 182 E C -0.531 176.109 176.600 0.066 0.000 1.024 182 E CA 0.017 56.412 56.400 -0.008 0.000 0.903 182 E CB 1.172 30.826 29.700 -0.077 0.000 0.963 182 E HN -0.170 nan 8.360 nan 0.000 0.432 183 V N 3.083 122.979 119.914 -0.030 0.000 2.350 183 V HA 0.437 4.557 4.120 0.001 0.000 0.276 183 V C -0.271 175.729 176.094 -0.156 0.000 1.028 183 V CA -0.649 61.608 62.300 -0.072 0.000 0.860 183 V CB 0.083 31.857 31.823 -0.082 0.000 0.990 183 V HN 0.949 nan 8.190 nan 0.000 0.453 184 C N 2.151 121.321 119.300 -0.216 0.000 3.171 184 C HA 1.032 5.493 4.460 0.001 0.000 0.336 184 C C 0.080 174.959 174.990 -0.185 0.000 1.198 184 C CA -0.310 58.471 59.018 -0.394 0.000 1.319 184 C CB 0.964 28.119 27.740 -0.975 0.000 1.682 184 C HN 1.885 nan 8.230 nan 0.000 0.497 185 G N 1.255 110.118 108.800 0.105 0.000 2.440 185 G HA2 0.362 4.322 3.960 0.001 0.000 0.684 185 G HA3 0.362 4.322 3.960 0.001 0.000 0.684 185 G C -0.751 174.245 174.900 0.159 0.000 1.309 185 G CA -0.376 44.906 45.100 0.302 0.000 0.931 185 G HN 1.316 nan 8.290 nan 0.000 0.612 186 T N 3.108 117.748 114.554 0.144 0.000 2.799 186 T HA 0.402 4.752 4.350 0.001 0.000 0.296 186 T C -0.874 173.935 174.700 0.183 0.000 0.947 186 T CA 0.016 62.208 62.100 0.153 0.000 1.141 186 T CB 1.361 70.335 68.868 0.176 0.000 0.891 186 T HN 0.334 nan 8.240 nan 0.000 0.533 187 P HA -0.218 nan 4.420 nan 0.000 0.218 187 P C 1.820 179.147 177.300 0.046 0.000 1.154 187 P CA 1.316 64.427 63.100 0.018 0.000 0.872 187 P CB 0.017 31.685 31.700 -0.053 0.000 0.790 188 S N -2.637 113.124 115.700 0.102 0.000 2.419 188 S HA -0.190 4.281 4.470 0.001 0.000 0.233 188 S C 1.548 176.207 174.600 0.098 0.000 1.016 188 S CA 1.173 59.431 58.200 0.097 0.000 0.974 188 S CB -1.513 61.798 63.200 0.185 0.000 0.786 188 S HN 0.185 nan 8.310 nan 0.000 0.492 189 Y N 1.454 121.852 120.300 0.164 0.000 2.457 189 Y HA 0.476 5.027 4.550 0.001 0.000 0.263 189 Y C 0.716 176.743 175.900 0.211 0.000 1.164 189 Y CA -0.875 57.344 58.100 0.199 0.000 1.274 189 Y CB -0.215 38.331 38.460 0.143 0.000 1.097 189 Y HN 0.157 nan 8.280 nan 0.000 0.523 190 L N 1.118 122.464 121.223 0.205 0.000 2.499 190 L HA 0.180 4.520 4.340 0.001 0.000 0.273 190 L C 0.825 177.553 176.870 -0.236 0.000 1.195 190 L CA -0.494 54.337 54.840 -0.014 0.000 0.882 190 L CB 0.233 42.224 42.059 -0.112 0.000 1.133 190 L HN 0.122 nan 8.230 nan 0.000 0.483 191 A N 5.860 128.424 122.820 -0.427 0.000 2.425 191 A HA 0.289 4.609 4.320 0.001 0.000 0.242 191 A C -1.515 175.514 177.584 -0.926 0.000 1.077 191 A CA -1.062 50.357 52.037 -1.031 0.000 0.781 191 A CB 0.022 18.698 19.000 -0.540 0.000 1.020 191 A HN 0.615 nan 8.150 nan 0.000 0.494 192 P HA -0.166 nan 4.420 nan 0.000 0.215 192 P C 0.808 177.820 177.300 -0.480 0.000 1.153 192 P CA 1.717 64.377 63.100 -0.732 0.000 0.853 192 P CB 0.070 31.342 31.700 -0.714 0.000 0.788 193 E N -0.565 119.393 120.200 -0.404 0.000 2.130 193 E HA -0.179 4.171 4.350 0.001 0.000 0.196 193 E C 1.961 178.370 176.600 -0.319 0.000 0.998 193 E CA 1.049 57.303 56.400 -0.245 0.000 0.806 193 E CB -0.959 28.713 29.700 -0.047 0.000 0.738 193 E HN 0.301 nan 8.360 nan 0.000 0.459 194 I N 0.440 120.757 120.570 -0.422 0.000 2.202 194 I HA -0.226 3.944 4.170 0.001 0.000 0.242 194 I C 2.212 178.148 176.117 -0.302 0.000 1.091 194 I CA 1.048 62.091 61.300 -0.428 0.000 1.368 194 I CB -0.320 37.331 38.000 -0.582 0.000 1.058 194 I HN 0.089 nan 8.210 nan 0.000 0.410 195 I N 0.384 120.761 120.570 -0.322 0.000 2.226 195 I HA -0.230 3.940 4.170 0.001 0.000 0.245 195 I C 2.580 178.536 176.117 -0.269 0.000 1.100 195 I CA 1.115 62.257 61.300 -0.263 0.000 1.374 195 I CB -0.569 37.272 38.000 -0.265 0.000 1.057 195 I HN 0.207 nan 8.210 nan 0.000 0.413 196 E N 0.566 120.561 120.200 -0.342 0.000 2.033 196 E HA -0.282 4.069 4.350 0.001 0.000 0.199 196 E C 2.341 178.663 176.600 -0.464 0.000 1.011 196 E CA 1.551 57.719 56.400 -0.387 0.000 0.815 196 E CB -1.024 28.391 29.700 -0.475 0.000 0.755 196 E HN 0.509 nan 8.360 nan 0.000 0.451 197 C N 1.461 120.359 119.300 -0.669 0.000 2.385 197 C HA -0.217 4.243 4.460 0.001 0.000 0.275 197 C C 3.243 178.143 174.990 -0.151 0.000 1.207 197 C CA 2.129 60.907 59.018 -0.399 0.000 1.760 197 C CB -1.193 26.482 27.740 -0.108 0.000 2.051 197 C HN 0.624 nan 8.230 nan 0.000 0.467 198 S N -0.092 115.522 115.700 -0.142 0.000 2.399 198 S HA -0.158 4.312 4.470 0.001 0.000 0.231 198 S C 1.697 176.244 174.600 -0.089 0.000 1.022 198 S CA 1.694 59.837 58.200 -0.094 0.000 0.983 198 S CB -0.402 62.739 63.200 -0.099 0.000 0.803 198 S HN 0.513 nan 8.310 nan 0.000 0.480 199 M N 1.702 121.234 119.600 -0.113 0.000 2.156 199 M HA 0.241 4.722 4.480 0.001 0.000 0.264 199 M C 0.730 176.995 176.300 -0.060 0.000 1.067 199 M CA 0.961 56.209 55.300 -0.087 0.000 1.131 199 M CB -1.704 30.835 32.600 -0.101 0.000 1.368 199 M HN 0.492 nan 8.290 nan 0.000 0.416 200 N N 1.114 119.781 118.700 -0.054 0.000 2.399 200 N HA 0.081 4.822 4.740 0.001 0.000 0.284 200 N C 0.092 175.617 175.510 0.026 0.000 1.025 200 N CA -0.187 52.858 53.050 -0.009 0.000 0.885 200 N CB 1.456 39.950 38.487 0.013 0.000 1.339 200 N HN 0.070 nan 8.380 nan 0.000 0.487 201 D N 2.655 123.063 120.400 0.014 0.000 2.178 201 D HA -0.121 4.520 4.640 0.001 0.000 0.202 201 D C -0.136 176.183 176.300 0.032 0.000 0.974 201 D CA 0.799 54.810 54.000 0.018 0.000 0.841 201 D CB 0.254 41.053 40.800 -0.001 0.000 0.953 201 D HN 0.502 nan 8.370 nan 0.000 0.478 202 N N 0.471 119.190 118.700 0.031 0.000 2.501 202 N HA -0.086 4.654 4.740 0.001 0.000 0.195 202 N C 0.334 175.865 175.510 0.035 0.000 1.213 202 N CA 0.202 53.264 53.050 0.020 0.000 0.864 202 N CB -0.338 38.153 38.487 0.007 0.000 0.999 202 N HN 0.465 nan 8.380 nan 0.000 0.454 203 H N 2.250 121.304 119.070 -0.026 0.000 2.610 203 H HA 0.113 4.670 4.556 0.001 0.000 0.336 203 H C -1.494 173.820 175.328 -0.024 0.000 1.087 203 H CA -1.316 54.718 56.048 -0.024 0.000 1.405 203 H CB 1.687 31.436 29.762 -0.022 0.000 1.460 203 H HN -0.041 nan 8.280 nan 0.000 0.538 204 P HA 0.002 nan 4.420 nan 0.000 0.242 204 P C 0.563 177.742 177.300 -0.202 0.000 1.198 204 P CA 0.989 63.891 63.100 -0.329 0.000 0.756 204 P CB -0.082 31.418 31.700 -0.334 0.000 0.911 205 G N 0.605 109.396 108.800 -0.015 0.000 2.796 205 G HA2 -0.161 3.799 3.960 0.001 0.000 0.226 205 G HA3 -0.161 3.799 3.960 0.001 0.000 0.226 205 G C -0.817 174.177 174.900 0.155 0.000 1.381 205 G CA -0.224 44.941 45.100 0.107 0.000 0.867 205 G HN 0.439 nan 8.290 nan 0.000 0.552 206 Y N -1.956 118.384 120.300 0.066 0.000 2.662 206 Y HA 0.915 5.466 4.550 0.001 0.000 0.335 206 Y C 0.664 176.568 175.900 0.006 0.000 1.066 206 Y CA -0.321 57.805 58.100 0.042 0.000 1.116 206 Y CB 1.158 39.638 38.460 0.032 0.000 1.308 206 Y HN 1.478 nan 8.280 nan 0.000 0.502 207 G N 0.326 109.276 108.800 0.250 0.000 3.058 207 G HA2 0.253 4.214 3.960 0.001 0.000 0.282 207 G HA3 0.253 4.214 3.960 0.001 0.000 0.282 207 G C -0.363 174.632 174.900 0.159 0.000 1.248 207 G CA -1.121 44.052 45.100 0.122 0.000 0.822 207 G HN 0.581 nan 8.290 nan 0.000 0.579 208 K N -0.033 120.375 120.400 0.013 0.000 2.127 208 K HA -0.169 4.152 4.320 0.001 0.000 0.208 208 K C 2.129 178.728 176.600 -0.002 0.000 1.047 208 K CA 1.940 58.157 56.287 -0.117 0.000 0.927 208 K CB -0.072 32.119 32.500 -0.516 0.000 0.716 208 K HN 0.414 nan 8.250 nan 0.000 0.450 209 E N 0.391 120.626 120.200 0.058 0.000 2.273 209 E HA -0.181 4.169 4.350 0.001 0.000 0.198 209 E C 1.879 178.592 176.600 0.189 0.000 1.002 209 E CA 1.341 57.828 56.400 0.145 0.000 0.828 209 E CB -0.424 29.355 29.700 0.132 0.000 0.747 209 E HN 0.370 nan 8.360 nan 0.000 0.491 210 V N -0.993 119.011 119.914 0.149 0.000 2.490 210 V HA -0.242 3.879 4.120 0.001 0.000 0.250 210 V C 1.496 177.707 176.094 0.195 0.000 1.061 210 V CA 1.969 64.333 62.300 0.106 0.000 1.064 210 V CB -0.349 31.449 31.823 -0.042 0.000 0.670 210 V HN 0.012 nan 8.190 nan 0.000 0.461 211 D N 0.356 120.898 120.400 0.236 0.000 2.144 211 D HA -0.087 4.553 4.640 0.001 0.000 0.199 211 D C 2.149 178.553 176.300 0.173 0.000 0.984 211 D CA 1.543 55.677 54.000 0.223 0.000 0.834 211 D CB -0.221 40.771 40.800 0.321 0.000 0.955 211 D HN 0.364 nan 8.370 nan 0.000 0.465 212 M N -0.772 118.975 119.600 0.245 0.000 2.296 212 M HA -0.099 4.381 4.480 0.001 0.000 0.265 212 M C 2.050 178.471 176.300 0.201 0.000 1.064 212 M CA 0.619 56.047 55.300 0.213 0.000 1.109 212 M CB -1.082 31.739 32.600 0.368 0.000 1.396 212 M HN 0.320 nan 8.290 nan 0.000 0.430 213 W N 1.069 122.414 121.300 0.075 0.000 2.407 213 W HA -0.101 4.560 4.660 0.001 0.000 0.305 213 W C 1.939 178.467 176.519 0.016 0.000 1.196 213 W CA 1.464 58.841 57.345 0.053 0.000 1.311 213 W CB -0.355 29.114 29.460 0.015 0.000 1.135 213 W HN 0.188 nan 8.180 nan 0.000 0.514 214 S N 0.726 116.585 115.700 0.264 0.000 2.365 214 S HA -0.222 4.248 4.470 0.001 0.000 0.225 214 S C 1.651 176.267 174.600 0.028 0.000 1.039 214 S CA 2.435 60.759 58.200 0.208 0.000 1.033 214 S CB -0.902 62.426 63.200 0.212 0.000 0.887 214 S HN 0.263 nan 8.310 nan 0.000 0.447 215 T N 1.317 115.800 114.554 -0.118 0.000 2.849 215 T HA -0.051 4.299 4.350 0.001 0.000 0.270 215 T C 1.943 176.367 174.700 -0.461 0.000 1.066 215 T CA 1.237 63.146 62.100 -0.317 0.000 1.130 215 T CB -0.650 67.921 68.868 -0.494 0.000 0.864 215 T HN 0.569 nan 8.240 nan 0.000 0.481 216 G N 0.913 109.447 108.800 -0.443 0.000 2.394 216 G HA2 -0.131 3.830 3.960 0.001 0.000 0.214 216 G HA3 -0.131 3.830 3.960 0.001 0.000 0.214 216 G C 1.685 176.460 174.900 -0.207 0.000 1.176 216 G CA 0.674 45.602 45.100 -0.286 0.000 0.786 216 G HN 0.429 nan 8.290 nan 0.000 0.533 217 V N 1.255 121.000 119.914 -0.282 0.000 2.332 217 V HA -0.195 3.925 4.120 0.001 0.000 0.248 217 V C 2.770 178.849 176.094 -0.024 0.000 1.055 217 V CA 1.590 63.752 62.300 -0.230 0.000 1.038 217 V CB -0.443 31.196 31.823 -0.307 0.000 0.651 217 V HN 0.380 nan 8.190 nan 0.000 0.450 218 I N -0.744 119.869 120.570 0.071 0.000 2.099 218 I HA -0.357 3.814 4.170 0.001 0.000 0.239 218 I C 2.560 178.737 176.117 0.099 0.000 1.066 218 I CA 2.363 63.754 61.300 0.151 0.000 1.324 218 I CB -0.352 37.714 38.000 0.110 0.000 1.037 218 I HN 0.296 nan 8.210 nan 0.000 0.401 219 M N -0.384 119.245 119.600 0.048 0.000 2.144 219 M HA -0.312 4.168 4.480 0.001 0.000 0.260 219 M C 2.428 178.798 176.300 0.115 0.000 1.067 219 M CA 2.024 57.365 55.300 0.069 0.000 1.095 219 M CB -0.289 32.360 32.600 0.083 0.000 1.365 219 M HN 0.258 nan 8.290 nan 0.000 0.406 220 Y N 0.608 120.943 120.300 0.059 0.000 2.133 220 Y HA -0.207 4.344 4.550 0.001 0.000 0.287 220 Y C 2.207 178.181 175.900 0.123 0.000 1.134 220 Y CA 2.423 60.641 58.100 0.197 0.000 1.133 220 Y CB -0.728 37.788 38.460 0.092 0.000 0.987 220 Y HN 0.221 nan 8.280 nan 0.000 0.502 221 T N 1.588 116.323 114.554 0.300 0.000 2.833 221 T HA -0.181 4.170 4.350 0.001 0.000 0.269 221 T C 2.041 176.744 174.700 0.006 0.000 1.054 221 T CA 1.634 63.834 62.100 0.166 0.000 1.135 221 T CB -0.499 68.466 68.868 0.161 0.000 0.869 221 T HN 0.306 nan 8.240 nan 0.000 0.466 222 L N 0.158 121.374 121.223 -0.011 0.000 2.017 222 L HA -0.075 4.265 4.340 0.001 0.000 0.208 222 L C 2.455 179.204 176.870 -0.203 0.000 1.073 222 L CA 1.344 56.140 54.840 -0.074 0.000 0.745 222 L CB -0.612 41.427 42.059 -0.033 0.000 0.894 222 L HN 0.273 nan 8.230 nan 0.000 0.432 223 L N -0.591 120.416 121.223 -0.360 0.000 2.068 223 L HA -0.073 4.268 4.340 0.001 0.000 0.204 223 L C 2.676 179.135 176.870 -0.687 0.000 1.076 223 L CA 1.105 55.504 54.840 -0.735 0.000 0.753 223 L CB -0.562 40.706 42.059 -1.318 0.000 0.910 223 L HN 0.174 nan 8.230 nan 0.000 0.439 224 A N -0.652 121.779 122.820 -0.649 0.000 2.123 224 A HA 0.244 4.564 4.320 0.001 0.000 0.214 224 A C 1.801 179.263 177.584 -0.203 0.000 1.152 224 A CA 0.773 52.522 52.037 -0.480 0.000 0.728 224 A CB -0.447 18.350 19.000 -0.338 0.000 0.814 224 A HN 0.515 nan 8.150 nan 0.000 0.464 225 G N -0.605 108.102 108.800 -0.155 0.000 2.153 225 G HA2 -0.141 3.820 3.960 0.001 0.000 0.252 225 G HA3 -0.141 3.820 3.960 0.001 0.000 0.252 225 G C 0.269 175.130 174.900 -0.065 0.000 0.994 225 G CA 1.132 46.164 45.100 -0.114 0.000 0.698 225 G HN 2.008 nan 8.290 nan 0.000 0.521 226 S N -1.857 113.852 115.700 0.014 0.000 2.565 226 S HA 0.780 5.251 4.470 0.001 0.000 0.269 226 S C -3.439 171.277 174.600 0.193 0.000 1.153 226 S CA -1.136 57.092 58.200 0.046 0.000 0.835 226 S CB 2.779 66.004 63.200 0.042 0.000 1.122 226 S HN 0.074 nan 8.310 nan 0.000 0.462 227 P HA 0.356 nan 4.420 nan 0.000 0.275 227 P C -2.062 175.233 177.300 -0.008 0.000 1.227 227 P CA -1.320 61.844 63.100 0.108 0.000 0.781 227 P CB 0.284 32.114 31.700 0.216 0.000 0.906 228 P HA -0.055 nan 4.420 nan 0.000 0.217 228 P C -0.445 176.311 177.300 -0.907 0.000 1.150 228 P CA 1.402 63.756 63.100 -1.243 0.000 0.832 228 P CB 0.067 30.739 31.700 -1.713 0.000 0.787 229 F N -1.978 117.926 119.950 -0.077 0.000 2.518 229 F HA 0.552 5.079 4.527 0.001 0.000 0.323 229 F C 0.010 175.950 175.800 0.235 0.000 1.129 229 F CA -0.757 57.285 58.000 0.071 0.000 0.920 229 F CB 1.474 40.502 39.000 0.045 0.000 1.160 229 F HN -0.071 nan 8.300 nan 0.000 0.440 230 W N 4.293 125.707 121.300 0.191 0.000 3.161 230 W HA 0.365 5.026 4.660 0.002 0.000 0.314 230 W C -2.133 174.517 176.519 0.218 0.000 1.245 230 W CA -0.346 57.098 57.345 0.164 0.000 1.191 230 W CB 2.052 31.575 29.460 0.105 0.000 1.392 230 W HN 0.656 nan 8.180 nan 0.000 0.568 231 H N 0.722 119.762 119.070 -0.050 0.000 2.969 231 H HA 0.256 4.812 4.556 0.001 0.000 0.304 231 H C 0.638 175.967 175.328 0.002 0.000 1.400 231 H CA 0.649 56.740 56.048 0.073 0.000 1.182 231 H CB 1.395 31.163 29.762 0.010 0.000 1.865 231 H HN 0.636 nan 8.280 nan 0.000 0.512 232 R N 1.626 121.777 120.500 -0.583 0.000 2.073 232 R HA 0.044 4.384 4.340 0.001 0.000 0.234 232 R C 1.077 177.362 176.300 -0.024 0.000 1.134 232 R CA 2.040 58.006 56.100 -0.224 0.000 0.952 232 R CB -1.162 28.973 30.300 -0.275 0.000 0.850 232 R HN 0.761 nan 8.270 nan 0.000 0.433 233 K N 0.609 121.155 120.400 0.243 0.000 2.211 233 K HA 0.555 4.876 4.320 0.001 0.000 0.275 233 K C 1.468 178.152 176.600 0.140 0.000 1.024 233 K CA 0.387 56.806 56.287 0.221 0.000 0.887 233 K CB 0.400 33.038 32.500 0.229 0.000 1.084 233 K HN 0.738 nan 8.250 nan 0.000 0.463 234 Q N 1.396 121.192 119.800 -0.007 0.000 2.135 234 Q HA -0.111 4.229 4.340 0.001 0.000 0.204 234 Q C 2.688 178.642 176.000 -0.077 0.000 0.981 234 Q CA 3.779 59.533 55.803 -0.082 0.000 0.856 234 Q CB -1.329 27.355 28.738 -0.090 0.000 0.902 234 Q HN 1.451 nan 8.270 nan 0.000 0.425 235 M N 0.122 119.689 119.600 -0.056 0.000 2.163 235 M HA 0.019 4.499 4.480 0.001 0.000 0.258 235 M C 2.544 178.776 176.300 -0.114 0.000 1.071 235 M CA 2.503 57.757 55.300 -0.076 0.000 1.093 235 M CB -1.382 31.184 32.600 -0.056 0.000 1.285 235 M HN 0.624 nan 8.290 nan 0.000 0.420 236 L N -0.144 120.977 121.223 -0.170 0.000 2.093 236 L HA -0.113 4.227 4.340 0.001 0.000 0.208 236 L C 2.626 179.378 176.870 -0.197 0.000 1.085 236 L CA 2.552 57.231 54.840 -0.269 0.000 0.755 236 L CB -0.568 41.131 42.059 -0.599 0.000 0.904 236 L HN 0.707 nan 8.230 nan 0.000 0.435 237 M N -1.345 118.175 119.600 -0.134 0.000 2.082 237 M HA -0.274 4.207 4.480 0.001 0.000 0.258 237 M C 2.109 178.366 176.300 -0.073 0.000 1.069 237 M CA 2.048 57.319 55.300 -0.048 0.000 1.102 237 M CB -0.215 32.322 32.600 -0.105 0.000 1.336 237 M HN 0.329 nan 8.290 nan 0.000 0.404 238 L N -0.546 120.607 121.223 -0.117 0.000 2.083 238 L HA -0.202 4.139 4.340 0.001 0.000 0.209 238 L C 2.619 179.400 176.870 -0.147 0.000 1.083 238 L CA 1.212 55.964 54.840 -0.147 0.000 0.752 238 L CB -0.736 41.237 42.059 -0.143 0.000 0.899 238 L HN 0.338 nan 8.230 nan 0.000 0.433 239 R N -0.248 120.181 120.500 -0.118 0.000 2.096 239 R HA -0.133 4.208 4.340 0.001 0.000 0.235 239 R C 2.329 178.587 176.300 -0.069 0.000 1.127 239 R CA 1.425 57.465 56.100 -0.100 0.000 0.968 239 R CB -0.279 29.965 30.300 -0.093 0.000 0.861 239 R HN 0.363 nan 8.270 nan 0.000 0.440 240 M N 0.026 119.609 119.600 -0.029 0.000 2.086 240 M HA -0.154 4.326 4.480 0.001 0.000 0.261 240 M C 2.222 178.550 176.300 0.046 0.000 1.067 240 M CA 1.692 57.048 55.300 0.092 0.000 1.116 240 M CB -0.331 32.404 32.600 0.225 0.000 1.348 240 M HN 0.090 nan 8.290 nan 0.000 0.407 241 I N 0.191 120.631 120.570 -0.217 0.000 2.127 241 I HA -0.335 3.836 4.170 0.001 0.000 0.241 241 I C 2.592 178.483 176.117 -0.376 0.000 1.075 241 I CA 1.529 62.452 61.300 -0.628 0.000 1.334 241 I CB -0.458 37.200 38.000 -0.570 0.000 1.040 241 I HN 0.344 nan 8.210 nan 0.000 0.405 242 M N 0.542 119.975 119.600 -0.278 0.000 2.082 242 M HA -0.211 4.270 4.480 0.001 0.000 0.258 242 M C 2.530 178.756 176.300 -0.123 0.000 1.069 242 M CA 2.415 57.577 55.300 -0.230 0.000 1.102 242 M CB -0.649 31.841 32.600 -0.184 0.000 1.336 242 M HN 0.374 nan 8.290 nan 0.000 0.404 243 S N -0.695 114.974 115.700 -0.052 0.000 2.453 243 S HA 0.119 4.589 4.470 0.001 0.000 0.231 243 S C 1.583 176.238 174.600 0.093 0.000 1.005 243 S CA 0.598 58.805 58.200 0.011 0.000 0.949 243 S CB -0.478 62.734 63.200 0.019 0.000 0.774 243 S HN 0.718 nan 8.310 nan 0.000 0.510 244 G N 1.883 110.792 108.800 0.182 0.000 2.160 244 G HA2 -0.219 3.742 3.960 0.001 0.000 0.244 244 G HA3 -0.219 3.742 3.960 0.001 0.000 0.244 244 G C -0.328 174.858 174.900 0.476 0.000 1.022 244 G CA -0.111 45.257 45.100 0.447 0.000 0.741 244 G HN 0.486 nan 8.290 nan 0.000 0.508 245 N N 0.631 119.557 118.700 0.377 0.000 2.605 245 N HA 0.451 5.192 4.740 0.001 0.000 0.258 245 N C -0.113 175.497 175.510 0.166 0.000 1.156 245 N CA 0.286 53.443 53.050 0.178 0.000 1.008 245 N CB 0.018 38.563 38.487 0.096 0.000 1.354 245 N HN 0.754 nan 8.380 nan 0.000 0.509 246 Y N -0.552 119.669 120.300 -0.131 0.000 2.576 246 Y HA 0.595 5.146 4.550 0.001 0.000 0.346 246 Y C -0.627 175.021 175.900 -0.420 0.000 1.018 246 Y CA -1.280 56.529 58.100 -0.485 0.000 1.050 246 Y CB 1.231 39.029 38.460 -1.104 0.000 1.280 246 Y HN 0.284 nan 8.280 nan 0.000 0.474 247 Q N 0.970 120.489 119.800 -0.468 0.000 2.456 247 Q HA 0.500 4.840 4.340 0.001 0.000 0.284 247 Q C -2.041 173.802 176.000 -0.261 0.000 1.061 247 Q CA -0.921 54.556 55.803 -0.542 0.000 0.799 247 Q CB 1.980 30.546 28.738 -0.288 0.000 1.445 247 Q HN 0.598 nan 8.270 nan 0.000 0.411 248 F N 1.729 121.513 119.950 -0.276 0.000 2.619 248 F HA 0.334 4.862 4.527 0.001 0.000 0.350 248 F C 1.168 176.917 175.800 -0.084 0.000 1.259 248 F CA -0.253 57.419 58.000 -0.547 0.000 1.204 248 F CB 0.115 38.682 39.000 -0.723 0.000 1.556 248 F HN 0.782 nan 8.300 nan 0.000 0.650 249 G N 1.754 110.753 108.800 0.331 0.000 2.227 249 G HA2 -0.079 3.881 3.960 0.001 0.000 0.250 249 G HA3 -0.079 3.881 3.960 0.001 0.000 0.250 249 G C 0.982 176.066 174.900 0.306 0.000 0.910 249 G CA 0.341 45.634 45.100 0.321 0.000 0.922 249 G HN 0.666 nan 8.290 nan 0.000 0.385 250 S N 4.059 119.864 115.700 0.175 0.000 2.374 250 S HA -0.142 4.328 4.470 0.001 0.000 0.227 250 S C 0.175 174.841 174.600 0.111 0.000 1.037 250 S CA 1.596 59.874 58.200 0.129 0.000 1.024 250 S CB -0.679 62.567 63.200 0.077 0.000 0.861 250 S HN 0.718 nan 8.310 nan 0.000 0.456 251 P HA 0.144 nan 4.420 nan 0.000 0.231 251 P C 0.521 177.835 177.300 0.023 0.000 1.168 251 P CA 0.984 64.113 63.100 0.049 0.000 0.779 251 P CB 0.188 31.910 31.700 0.037 0.000 0.844 252 E N -0.468 119.772 120.200 0.067 0.000 2.121 252 E HA 0.015 4.365 4.350 0.001 0.000 0.194 252 E C 1.407 177.935 176.600 -0.120 0.000 0.940 252 E CA 0.690 57.056 56.400 -0.057 0.000 0.884 252 E CB -1.200 28.439 29.700 -0.101 0.000 0.874 252 E HN 0.113 nan 8.360 nan 0.000 0.471 253 W N 2.740 124.054 121.300 0.024 0.000 2.708 253 W HA -0.101 4.560 4.660 0.003 0.000 0.256 253 W C 0.707 177.197 176.519 -0.048 0.000 1.243 253 W CA 0.573 57.946 57.345 0.046 0.000 1.261 253 W CB -0.279 29.190 29.460 0.015 0.000 1.142 253 W HN 0.129 nan 8.180 nan 0.000 0.645 254 D N 0.172 120.583 120.400 0.018 0.000 2.117 254 D HA -0.175 4.466 4.640 0.001 0.000 0.197 254 D C 1.451 177.671 176.300 -0.133 0.000 0.987 254 D CA 1.585 55.563 54.000 -0.036 0.000 0.829 254 D CB -0.502 40.267 40.800 -0.052 0.000 0.961 254 D HN 0.234 nan 8.370 nan 0.000 0.460 255 D N -0.536 119.663 120.400 -0.333 0.000 2.347 255 D HA -0.079 4.561 4.640 0.001 0.000 0.215 255 D C 0.286 176.333 176.300 -0.422 0.000 0.976 255 D CA 0.334 54.087 54.000 -0.412 0.000 0.884 255 D CB -0.118 40.353 40.800 -0.548 0.000 0.915 255 D HN 0.271 nan 8.370 nan 0.000 0.526 256 Y N 1.419 121.666 120.300 -0.088 0.000 2.301 256 Y HA 0.197 4.747 4.550 -0.000 0.000 0.325 256 Y C 1.368 177.255 175.900 -0.022 0.000 1.203 256 Y CA -1.539 56.517 58.100 -0.074 0.000 1.255 256 Y CB 0.679 39.066 38.460 -0.122 0.000 1.232 256 Y HN -0.245 nan 8.280 nan 0.000 0.501 257 S N 0.417 116.220 115.700 0.172 0.000 2.584 257 S HA 0.037 4.507 4.470 0.001 0.000 0.270 257 S C 0.486 175.129 174.600 0.071 0.000 1.346 257 S CA -0.551 57.710 58.200 0.102 0.000 1.018 257 S CB 0.732 64.000 63.200 0.113 0.000 0.899 257 S HN 0.664 nan 8.310 nan 0.000 0.542 258 D N 1.448 121.877 120.400 0.049 0.000 2.224 258 D HA -0.035 4.606 4.640 0.001 0.000 0.205 258 D C 1.843 178.155 176.300 0.021 0.000 0.965 258 D CA 1.280 55.294 54.000 0.024 0.000 0.852 258 D CB -0.757 40.065 40.800 0.035 0.000 0.947 258 D HN 0.711 nan 8.370 nan 0.000 0.494 259 T N 1.196 115.788 114.554 0.064 0.000 2.665 259 T HA -0.137 4.214 4.350 0.001 0.000 0.268 259 T C 2.336 177.024 174.700 -0.019 0.000 1.035 259 T CA 1.586 63.761 62.100 0.124 0.000 1.151 259 T CB -0.383 68.613 68.868 0.212 0.000 0.862 259 T HN 0.080 nan 8.240 nan 0.000 0.438 260 V N 1.273 121.085 119.914 -0.171 0.000 2.427 260 V HA -0.113 4.008 4.120 0.001 0.000 0.248 260 V C 2.258 178.126 176.094 -0.377 0.000 1.051 260 V CA 1.252 63.226 62.300 -0.544 0.000 1.048 260 V CB -0.698 30.851 31.823 -0.457 0.000 0.666 260 V HN 0.443 nan 8.190 nan 0.000 0.456 261 K N 0.402 120.631 120.400 -0.285 0.000 2.211 261 K HA -0.166 4.155 4.320 0.001 0.000 0.203 261 K C 2.033 178.609 176.600 -0.040 0.000 1.050 261 K CA 1.415 57.434 56.287 -0.448 0.000 0.945 261 K CB -0.342 31.797 32.500 -0.602 0.000 0.732 261 K HN 0.580 nan 8.250 nan 0.000 0.451 262 D N 1.297 121.678 120.400 -0.031 0.000 2.123 262 D HA -0.143 4.498 4.640 0.001 0.000 0.200 262 D C 1.983 178.226 176.300 -0.095 0.000 0.976 262 D CA 0.649 54.670 54.000 0.034 0.000 0.831 262 D CB 0.208 41.097 40.800 0.148 0.000 0.974 262 D HN -0.002 nan 8.370 nan 0.000 0.469 263 L N 1.091 122.127 121.223 -0.312 0.000 1.994 263 L HA -0.163 4.177 4.340 0.001 0.000 0.208 263 L C 2.637 179.283 176.870 -0.374 0.000 1.071 263 L CA 1.417 55.910 54.840 -0.578 0.000 0.745 263 L CB -0.943 40.620 42.059 -0.827 0.000 0.892 263 L HN -0.073 nan 8.230 nan 0.000 0.431 264 V N -0.085 119.758 119.914 -0.119 0.000 2.282 264 V HA -0.328 3.792 4.120 0.001 0.000 0.249 264 V C 2.758 178.912 176.094 0.099 0.000 1.057 264 V CA 1.979 64.367 62.300 0.146 0.000 1.032 264 V CB -1.400 30.573 31.823 0.250 0.000 0.645 264 V HN 0.751 nan 8.190 nan 0.000 0.447 265 S N 0.354 116.131 115.700 0.129 0.000 2.419 265 S HA -0.181 4.289 4.470 0.001 0.000 0.233 265 S C 1.944 176.501 174.600 -0.072 0.000 1.016 265 S CA 0.848 59.102 58.200 0.090 0.000 0.974 265 S CB -0.429 62.843 63.200 0.121 0.000 0.786 265 S HN 0.511 nan 8.310 nan 0.000 0.492 266 R N -0.065 120.268 120.500 -0.278 0.000 2.235 266 R HA 0.187 4.527 4.340 0.001 0.000 0.213 266 R C 1.195 177.306 176.300 -0.316 0.000 1.059 266 R CA 0.548 56.335 56.100 -0.522 0.000 0.997 266 R CB -0.721 28.861 30.300 -1.197 0.000 0.884 266 R HN 0.517 nan 8.270 nan 0.000 0.462 267 F N 0.358 120.281 119.950 -0.045 0.000 2.317 267 F HA 0.145 4.672 4.527 0.001 0.000 0.290 267 F C 1.359 177.121 175.800 -0.064 0.000 1.075 267 F CA 0.117 58.124 58.000 0.011 0.000 1.380 267 F CB -0.390 38.589 39.000 -0.035 0.000 1.093 267 F HN -0.199 nan 8.300 nan 0.000 0.524 268 L N 1.611 122.795 121.223 -0.064 0.000 2.437 268 L HA 0.181 4.522 4.340 0.001 0.000 0.243 268 L C -0.829 176.146 176.870 0.174 0.000 1.346 268 L CA -0.186 54.428 54.840 -0.378 0.000 1.233 268 L CB -0.633 40.919 42.059 -0.846 0.000 1.436 268 L HN -0.225 nan 8.230 nan 0.000 0.416 269 V N 1.216 121.380 119.914 0.417 0.000 2.350 269 V HA 0.060 4.180 4.120 0.001 0.000 0.285 269 V C 1.146 177.491 176.094 0.418 0.000 1.014 269 V CA -0.445 62.068 62.300 0.355 0.000 0.831 269 V CB 1.776 33.723 31.823 0.207 0.000 1.000 269 V HN 0.432 nan 8.190 nan 0.000 0.433 270 V N 2.156 122.251 119.914 0.302 0.000 2.469 270 V HA -0.111 4.010 4.120 0.001 0.000 0.251 270 V C 0.975 177.062 176.094 -0.012 0.000 1.064 270 V CA 1.402 63.719 62.300 0.027 0.000 1.066 270 V CB -0.394 31.415 31.823 -0.022 0.000 0.667 270 V HN 0.735 nan 8.190 nan 0.000 0.461 271 Q N 1.443 121.276 119.800 0.056 0.000 2.406 271 Q HA 0.315 4.656 4.340 0.001 0.000 0.242 271 Q C -1.379 174.665 176.000 0.073 0.000 1.036 271 Q CA -2.397 53.433 55.803 0.044 0.000 0.904 271 Q CB 1.122 29.886 28.738 0.043 0.000 1.244 271 Q HN 0.388 nan 8.270 nan 0.000 0.478 272 P HA -0.287 nan 4.420 nan 0.000 0.219 272 P C 0.507 177.868 177.300 0.101 0.000 1.158 272 P CA 1.737 64.891 63.100 0.090 0.000 0.895 272 P CB 0.433 32.175 31.700 0.070 0.000 0.792 273 Q N -0.471 119.375 119.800 0.076 0.000 2.226 273 Q HA -0.096 4.244 4.340 0.001 0.000 0.204 273 Q C 1.635 177.688 176.000 0.090 0.000 0.975 273 Q CA 1.263 57.110 55.803 0.072 0.000 0.866 273 Q CB -0.594 28.173 28.738 0.048 0.000 0.915 273 Q HN 0.255 nan 8.270 nan 0.000 0.440 274 K N 0.412 120.868 120.400 0.093 0.000 2.397 274 K HA 0.183 4.503 4.320 0.001 0.000 0.202 274 K C -0.011 176.662 176.600 0.122 0.000 1.022 274 K CA -0.068 56.277 56.287 0.096 0.000 1.141 274 K CB 0.559 33.101 32.500 0.070 0.000 0.857 274 K HN 0.136 nan 8.250 nan 0.000 0.514 275 R N 0.286 120.886 120.500 0.167 0.000 2.500 275 R HA 0.142 4.482 4.340 0.001 0.000 0.277 275 R C -0.557 175.930 176.300 0.312 0.000 1.026 275 R CA -0.533 55.701 56.100 0.224 0.000 1.058 275 R CB 0.548 31.015 30.300 0.278 0.000 1.078 275 R HN -0.177 nan 8.270 nan 0.000 0.509 276 Y N 1.344 121.739 120.300 0.159 0.000 2.480 276 Y HA -0.002 4.548 4.550 0.000 0.000 0.338 276 Y C 0.807 176.851 175.900 0.241 0.000 1.220 276 Y CA 0.033 58.217 58.100 0.140 0.000 1.430 276 Y CB 0.895 39.343 38.460 -0.020 0.000 1.311 276 Y HN 0.657 nan 8.280 nan 0.000 0.575 277 T N -0.919 113.795 114.554 0.267 0.000 2.936 277 T HA 0.626 4.976 4.350 0.001 0.000 0.282 277 T C 1.107 175.925 174.700 0.197 0.000 1.003 277 T CA -0.346 61.893 62.100 0.230 0.000 1.005 277 T CB 1.446 70.404 68.868 0.150 0.000 1.097 277 T HN 0.613 nan 8.240 nan 0.000 0.532 278 A N 0.056 123.001 122.820 0.209 0.000 1.908 278 A HA -0.087 4.234 4.320 0.001 0.000 0.218 278 A C 2.238 179.854 177.584 0.054 0.000 1.181 278 A CA 1.890 54.007 52.037 0.133 0.000 0.627 278 A CB -1.178 17.855 19.000 0.055 0.000 0.818 278 A HN 1.010 nan 8.150 nan 0.000 0.445 279 E N -0.492 119.734 120.200 0.042 0.000 2.153 279 E HA -0.198 4.153 4.350 0.001 0.000 0.194 279 E C 1.933 178.499 176.600 -0.057 0.000 0.988 279 E CA 1.247 57.649 56.400 0.003 0.000 0.811 279 E CB -0.042 29.672 29.700 0.024 0.000 0.746 279 E HN 0.783 nan 8.360 nan 0.000 0.466 280 E N 0.037 120.154 120.200 -0.139 0.000 2.051 280 E HA -0.119 4.232 4.350 0.001 0.000 0.189 280 E C 2.076 178.382 176.600 -0.491 0.000 0.979 280 E CA 0.697 56.873 56.400 -0.374 0.000 0.803 280 E CB -0.104 29.225 29.700 -0.620 0.000 0.761 280 E HN 0.239 nan 8.360 nan 0.000 0.451 281 A N 1.583 124.170 122.820 -0.388 0.000 1.873 281 A HA -0.214 4.106 4.320 0.001 0.000 0.218 281 A C 2.211 179.900 177.584 0.176 0.000 1.193 281 A CA 1.388 53.398 52.037 -0.045 0.000 0.629 281 A CB -0.894 18.321 19.000 0.358 0.000 0.826 281 A HN 0.162 nan 8.150 nan 0.000 0.447 282 L N -1.153 120.087 121.223 0.028 0.000 2.265 282 L HA -0.142 4.199 4.340 0.001 0.000 0.215 282 L C 2.664 179.595 176.870 0.103 0.000 1.117 282 L CA 0.801 55.599 54.840 -0.070 0.000 0.782 282 L CB -0.280 41.694 42.059 -0.141 0.000 0.914 282 L HN 0.461 nan 8.230 nan 0.000 0.441 283 A N -2.290 120.586 122.820 0.093 0.000 2.238 283 A HA -0.031 4.289 4.320 0.001 0.000 0.210 283 A C 1.019 178.708 177.584 0.175 0.000 1.179 283 A CA -0.157 51.941 52.037 0.102 0.000 0.827 283 A CB -0.465 18.550 19.000 0.025 0.000 0.856 283 A HN 0.327 nan 8.150 nan 0.000 0.488 284 H N 0.700 119.868 119.070 0.164 0.000 2.852 284 H HA 0.078 4.634 4.556 0.001 0.000 0.362 284 H C -1.737 173.728 175.328 0.228 0.000 1.122 284 H CA -1.013 55.165 56.048 0.217 0.000 1.419 284 H CB 0.963 30.905 29.762 0.300 0.000 1.401 284 H HN -0.034 nan 8.280 nan 0.000 0.609 285 P HA -0.239 nan 4.420 nan 0.000 0.217 285 P C 1.463 178.898 177.300 0.224 0.000 1.158 285 P CA 1.516 64.617 63.100 0.002 0.000 0.887 285 P CB -0.271 31.324 31.700 -0.175 0.000 0.792 286 F N -1.160 118.977 119.950 0.312 0.000 2.214 286 F HA -0.199 4.328 4.527 0.000 0.000 0.302 286 F C 1.305 176.936 175.800 -0.282 0.000 1.063 286 F CA 1.532 59.496 58.000 -0.060 0.000 1.319 286 F CB -0.599 38.223 39.000 -0.296 0.000 1.046 286 F HN -0.144 nan 8.300 nan 0.000 0.505 287 F N -0.808 119.224 119.950 0.137 0.000 2.668 287 F HA 0.242 4.768 4.527 -0.001 0.000 0.301 287 F C 1.268 177.060 175.800 -0.013 0.000 1.106 287 F CA -0.196 57.802 58.000 -0.005 0.000 1.289 287 F CB -0.075 38.986 39.000 0.100 0.000 1.006 287 F HN -0.120 nan 8.300 nan 0.000 0.535 288 Q N -0.009 119.847 119.800 0.093 0.000 2.179 288 Q HA 0.076 4.416 4.340 0.001 0.000 0.213 288 Q C 1.795 177.757 176.000 -0.062 0.000 0.833 288 Q CA 0.030 55.859 55.803 0.044 0.000 0.990 288 Q CB 0.385 29.155 28.738 0.054 0.000 1.132 288 Q HN 0.516 nan 8.270 nan 0.000 0.493 289 Q N -0.154 119.525 119.800 -0.202 0.000 2.197 289 Q HA -0.163 4.177 4.340 0.001 0.000 0.207 289 Q C -0.006 175.696 176.000 -0.497 0.000 0.984 289 Q CA 1.412 56.959 55.803 -0.426 0.000 0.869 289 Q CB 0.237 28.554 28.738 -0.703 0.000 0.906 289 Q HN 0.315 nan 8.270 nan 0.000 0.426 290 Y N -0.891 119.419 120.300 0.016 0.000 2.734 290 Y HA 0.286 4.836 4.550 0.001 0.000 0.278 290 Y C -0.056 175.856 175.900 0.020 0.000 1.108 290 Y CA -0.717 57.392 58.100 0.015 0.000 1.211 290 Y CB 0.377 38.844 38.460 0.013 0.000 1.182 290 Y HN -0.150 nan 8.280 nan 0.000 0.547 291 V N 0.000 119.980 119.914 0.110 0.000 2.409 291 V HA 0.000 4.120 4.120 0.001 0.000 0.244 291 V CA 0.000 62.351 62.300 0.085 0.000 1.235 291 V CB 0.000 31.857 31.823 0.057 0.000 1.184 291 V HN 0.000 nan 8.190 nan 0.000 0.556