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 3acz_1_A DATA FIRST_RESID 3 DATA SEQUENCE AQDITTTLLH PKGDHVLHSH AYPIFQTSTF CFDSTQQGAD LFMGKGEGHI DATA SEQUENCE YSRLGNPTVE QFEEMVCSIE GAAGSAAFGS GMGAISSSTL AFLQKGDHLI DATA SEQUENCE AGDTLYGCTV SLFTHWLPRF GIEVDLIDTS DVEKVKAAWK PNTKMVYLES DATA SEQUENCE PANPTCKVSD IKGIAVVCHE RGARLVVDAT FTSPCFLKPL ELGADIALHS DATA SEQUENCE VSXYINGHGD VIGGVSSAKT AEDIATIKFY RKDAGSLMAP MDAFLCARGM DATA SEQUENCE KTLPIRMQIH MENGLKVAKF LEQHEKIVKV NHPGLESFPG HDIAKKQMTG DATA SEQUENCE YGSTFLFEMK SFEAAKKLME HLKVCTLAVS LGCVDTLIEH PASMTHAAVP DATA SEQUENCE ENIMRKQGIT PELVRISVGI ENVDDIIADL KQALELW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.585 177.584 0.002 0.000 1.274 3 A CA 0.000 52.037 52.037 0.001 0.000 0.836 3 A CB 0.000 19.001 19.000 0.001 0.000 0.831 4 Q N 1.228 121.028 119.800 0.001 0.000 2.364 4 Q HA 0.300 4.640 4.340 0.001 0.000 0.267 4 Q C -0.207 175.799 176.000 0.009 0.000 0.999 4 Q CA 0.161 55.966 55.803 0.004 0.000 0.886 4 Q CB 0.561 29.299 28.738 0.000 0.000 1.243 4 Q HN 0.694 nan 8.270 nan 0.000 0.415 5 D N 2.381 122.790 120.400 0.014 0.000 2.399 5 D HA -0.049 4.592 4.640 0.001 0.000 0.241 5 D C 0.947 177.256 176.300 0.016 0.000 1.133 5 D CA -0.273 53.736 54.000 0.016 0.000 0.890 5 D CB 0.628 41.440 40.800 0.021 0.000 1.201 5 D HN 0.653 nan 8.370 nan 0.000 0.432 6 I N 2.575 123.149 120.570 0.006 0.000 2.335 6 I HA -0.251 3.919 4.170 0.001 0.000 0.251 6 I C 2.166 178.283 176.117 0.001 0.000 1.129 6 I CA 2.002 63.298 61.300 -0.006 0.000 1.402 6 I CB -0.795 37.189 38.000 -0.026 0.000 1.069 6 I HN 0.754 nan 8.210 nan 0.000 0.424 7 T N -3.095 111.465 114.554 0.009 0.000 2.684 7 T HA -0.207 4.144 4.350 0.001 0.000 0.267 7 T C 1.886 176.614 174.700 0.046 0.000 1.036 7 T CA 2.187 64.298 62.100 0.019 0.000 1.148 7 T CB -1.392 67.492 68.868 0.026 0.000 0.863 7 T HN 0.351 nan 8.240 nan 0.000 0.436 8 T N 1.765 116.361 114.554 0.070 0.000 2.737 8 T HA -0.083 4.267 4.350 0.001 0.000 0.265 8 T C 2.287 177.087 174.700 0.167 0.000 1.038 8 T CA 1.797 63.982 62.100 0.141 0.000 1.144 8 T CB -1.037 67.887 68.868 0.093 0.000 0.866 8 T HN 0.518 nan 8.240 nan 0.000 0.434 9 T N 2.660 117.263 114.554 0.082 0.000 2.665 9 T HA -0.030 4.320 4.350 0.001 0.000 0.268 9 T C 1.940 176.660 174.700 0.033 0.000 1.035 9 T CA 1.047 63.181 62.100 0.057 0.000 1.151 9 T CB -0.527 68.350 68.868 0.015 0.000 0.862 9 T HN 0.269 nan 8.240 nan 0.000 0.438 10 L N 0.162 121.387 121.223 0.005 0.000 2.201 10 L HA 0.047 4.387 4.340 0.001 0.000 0.212 10 L C 2.220 179.059 176.870 -0.053 0.000 1.105 10 L CA 0.851 55.674 54.840 -0.029 0.000 0.775 10 L CB -0.445 41.593 42.059 -0.034 0.000 0.913 10 L HN 0.258 nan 8.230 nan 0.000 0.440 11 L N -1.280 119.907 121.223 -0.061 0.000 2.492 11 L HA -0.014 4.326 4.340 0.001 0.000 0.223 11 L C 0.585 177.146 176.870 -0.515 0.000 1.132 11 L CA 0.312 55.019 54.840 -0.220 0.000 0.850 11 L CB -0.055 41.904 42.059 -0.167 0.000 0.966 11 L HN 0.321 nan 8.230 nan 0.000 0.454 12 H N 0.136 119.219 119.070 0.021 0.000 2.379 12 H HA 0.289 4.845 4.556 0.001 0.000 0.229 12 H C -2.264 173.061 175.328 -0.004 0.000 1.423 12 H CA -1.644 54.420 56.048 0.027 0.000 1.375 12 H CB 0.245 30.027 29.762 0.034 0.000 1.592 12 H HN 0.046 nan 8.280 nan 0.000 0.507 13 P HA 0.036 nan 4.420 nan 0.000 0.271 13 P C 0.397 177.684 177.300 -0.021 0.000 1.218 13 P CA -0.467 62.621 63.100 -0.020 0.000 0.780 13 P CB 1.617 33.279 31.700 -0.063 0.000 0.901 14 K N 1.179 121.560 120.400 -0.033 0.000 2.469 14 K HA 0.437 4.757 4.320 0.001 0.000 0.274 14 K C 0.933 177.496 176.600 -0.062 0.000 0.983 14 K CA 0.668 56.931 56.287 -0.040 0.000 0.974 14 K CB -0.304 32.173 32.500 -0.038 0.000 0.913 14 K HN 0.960 nan 8.250 nan 0.000 0.493 15 G N 2.022 110.786 108.800 -0.061 0.000 2.348 15 G HA2 -0.068 3.892 3.960 0.001 0.000 0.606 15 G HA3 -0.068 3.892 3.960 0.001 0.000 0.606 15 G C -1.464 173.389 174.900 -0.078 0.000 1.466 15 G CA -0.952 44.118 45.100 -0.050 0.000 0.950 15 G HN 0.460 nan 8.290 nan 0.000 0.657 16 D N 0.372 120.754 120.400 -0.029 0.000 2.313 16 D HA 0.356 4.997 4.640 0.001 0.000 0.247 16 D C 0.656 176.942 176.300 -0.024 0.000 1.094 16 D CA 0.220 54.185 54.000 -0.059 0.000 0.925 16 D CB 0.682 41.480 40.800 -0.002 0.000 1.188 16 D HN 0.458 nan 8.370 nan 0.000 0.430 17 H N -0.699 118.412 119.070 0.068 0.000 2.771 17 H HA 0.188 4.744 4.556 0.000 0.000 0.364 17 H C -0.130 175.195 175.328 -0.004 0.000 1.133 17 H CA -0.319 55.762 56.048 0.055 0.000 1.423 17 H CB 0.780 30.553 29.762 0.018 0.000 1.425 17 H HN -0.037 nan 8.280 nan 0.000 0.606 18 V N 4.567 124.530 119.914 0.082 0.000 2.370 18 V HA -0.014 4.106 4.120 0.001 0.000 0.279 18 V C 0.744 176.854 176.094 0.027 0.000 1.029 18 V CA -0.401 61.910 62.300 0.019 0.000 0.870 18 V CB 0.832 32.606 31.823 -0.081 0.000 0.984 18 V HN 0.783 nan 8.190 nan 0.000 0.451 19 L N 5.961 127.222 121.223 0.063 0.000 3.781 19 L HA -0.291 4.049 4.340 0.001 0.000 0.426 19 L C 1.035 178.036 176.870 0.219 0.000 1.197 19 L CA 0.696 55.613 54.840 0.130 0.000 0.907 19 L CB -1.456 40.642 42.059 0.065 0.000 1.812 19 L HN 1.113 nan 8.230 nan 0.000 0.956 20 H N -2.590 116.514 119.070 0.056 0.000 3.211 20 H HA -0.166 4.390 4.556 0.000 0.000 0.240 20 H C 1.083 176.388 175.328 -0.038 0.000 1.148 20 H CA 1.121 57.187 56.048 0.031 0.000 1.160 20 H CB -1.095 28.674 29.762 0.012 0.000 1.232 20 H HN 0.513 nan 8.280 nan 0.000 0.321 21 S N -0.427 115.312 115.700 0.064 0.000 2.537 21 S HA -0.044 4.427 4.470 0.001 0.000 0.286 21 S C 1.588 176.173 174.600 -0.026 0.000 1.299 21 S CA 0.239 58.450 58.200 0.018 0.000 1.067 21 S CB 0.655 63.846 63.200 -0.015 0.000 0.864 21 S HN 0.567 nan 8.310 nan 0.000 0.494 22 H N 3.943 122.943 119.070 -0.116 0.000 2.284 22 H HA 0.112 4.668 4.556 0.001 0.000 0.304 22 H C 0.993 176.346 175.328 0.042 0.000 1.069 22 H CA 0.987 56.954 56.048 -0.135 0.000 1.327 22 H CB -0.282 29.433 29.762 -0.077 0.000 1.387 22 H HN 0.737 nan 8.280 nan 0.000 0.498 23 A N 0.568 123.343 122.820 -0.075 0.000 2.371 23 A HA 0.119 4.439 4.320 0.001 0.000 0.257 23 A C -0.994 176.660 177.584 0.117 0.000 1.089 23 A CA -0.277 51.749 52.037 -0.017 0.000 0.794 23 A CB -0.274 18.773 19.000 0.078 0.000 1.029 23 A HN 0.545 nan 8.150 nan 0.000 0.488 24 Y N 3.155 123.523 120.300 0.114 0.000 2.436 24 Y HA 0.355 4.905 4.550 0.000 0.000 0.336 24 Y C -1.874 174.147 175.900 0.202 0.000 1.049 24 Y CA -1.381 56.823 58.100 0.175 0.000 1.294 24 Y CB 0.331 38.889 38.460 0.164 0.000 1.179 24 Y HN 0.514 nan 8.280 nan 0.000 0.520 25 P HA 0.088 nan 4.420 nan 0.000 0.271 25 P C -0.864 176.455 177.300 0.031 0.000 1.233 25 P CA 0.099 63.099 63.100 -0.167 0.000 0.789 25 P CB 0.619 32.039 31.700 -0.468 0.000 0.951 26 I N 1.518 122.006 120.570 -0.137 0.000 2.301 26 I HA 0.187 4.357 4.170 0.001 0.000 0.292 26 I C 0.010 176.046 176.117 -0.136 0.000 1.046 26 I CA -0.260 61.006 61.300 -0.057 0.000 1.282 26 I CB -0.056 37.797 38.000 -0.246 0.000 1.409 26 I HN 0.212 nan 8.210 nan 0.000 0.484 27 F N 4.871 124.826 119.950 0.008 0.000 2.541 27 F HA 0.162 4.689 4.527 -0.000 0.000 0.351 27 F C 1.053 176.814 175.800 -0.066 0.000 1.209 27 F CA -0.428 57.557 58.000 -0.024 0.000 1.277 27 F CB 0.179 39.211 39.000 0.053 0.000 1.632 27 F HN 0.474 nan 8.300 nan 0.000 0.619 28 Q N 2.510 122.288 119.800 -0.037 0.000 2.815 28 Q HA 0.146 4.487 4.340 0.001 0.000 0.235 28 Q C -0.275 175.666 176.000 -0.098 0.000 1.354 28 Q CA 0.184 55.949 55.803 -0.064 0.000 0.953 28 Q CB 0.109 28.788 28.738 -0.099 0.000 1.613 28 Q HN 0.432 nan 8.270 nan 0.000 0.572 29 T N -0.215 114.277 114.554 -0.104 0.000 2.900 29 T HA 0.442 4.793 4.350 0.001 0.000 0.303 29 T C 0.593 175.158 174.700 -0.224 0.000 1.142 29 T CA 0.072 62.051 62.100 -0.202 0.000 1.007 29 T CB 1.238 69.895 68.868 -0.352 0.000 1.156 29 T HN 0.449 nan 8.240 nan 0.000 0.490 30 S N 2.039 117.594 115.700 -0.242 0.000 2.452 30 S HA 0.253 4.724 4.470 0.001 0.000 0.225 30 S C 1.000 175.387 174.600 -0.355 0.000 1.057 30 S CA 0.393 58.411 58.200 -0.304 0.000 0.949 30 S CB -0.045 63.047 63.200 -0.180 0.000 0.836 30 S HN 0.694 nan 8.310 nan 0.000 0.518 31 T N 0.199 114.612 114.554 -0.234 0.000 2.910 31 T HA 0.719 5.070 4.350 0.001 0.000 0.287 31 T C -1.950 172.516 174.700 -0.391 0.000 1.050 31 T CA -0.772 61.285 62.100 -0.072 0.000 1.011 31 T CB 0.974 69.927 68.868 0.143 0.000 1.195 31 T HN 0.203 nan 8.240 nan 0.000 0.540 32 F N 0.835 120.747 119.950 -0.064 0.000 2.588 32 F HA 0.556 5.084 4.527 0.001 0.000 0.314 32 F C 0.519 176.161 175.800 -0.263 0.000 1.069 32 F CA -0.937 57.006 58.000 -0.095 0.000 0.931 32 F CB 1.209 40.198 39.000 -0.019 0.000 1.260 32 F HN 0.769 nan 8.300 nan 0.000 0.465 33 C N 0.547 119.842 119.300 -0.007 0.000 2.405 33 C HA 0.756 5.216 4.460 0.001 0.000 0.365 33 C C -0.556 174.434 174.990 0.001 0.000 1.233 33 C CA -0.994 57.968 59.018 -0.094 0.000 2.230 33 C CB -0.298 27.445 27.740 0.005 0.000 2.443 33 C HN 0.494 nan 8.230 nan 0.000 0.556 34 F N 1.736 121.764 119.950 0.129 0.000 2.422 34 F HA 0.343 4.871 4.527 0.001 0.000 0.333 34 F C 1.357 177.207 175.800 0.083 0.000 1.095 34 F CA -0.731 57.334 58.000 0.109 0.000 1.038 34 F CB 0.723 39.791 39.000 0.112 0.000 1.156 34 F HN 0.619 nan 8.300 nan 0.000 0.483 35 D N 0.364 120.928 120.400 0.274 0.000 2.219 35 D HA -0.045 4.596 4.640 0.001 0.000 0.205 35 D C 0.524 176.903 176.300 0.133 0.000 0.970 35 D CA 1.186 55.282 54.000 0.161 0.000 0.851 35 D CB 0.189 41.058 40.800 0.116 0.000 0.943 35 D HN 0.439 nan 8.370 nan 0.000 0.488 36 S N -2.274 113.511 115.700 0.141 0.000 2.615 36 S HA 0.181 4.651 4.470 0.001 0.000 0.268 36 S C 0.908 175.544 174.600 0.060 0.000 1.146 36 S CA -0.105 58.147 58.200 0.087 0.000 0.818 36 S CB 1.274 64.502 63.200 0.047 0.000 1.111 36 S HN 0.002 nan 8.310 nan 0.000 0.465 37 T N -1.114 113.463 114.554 0.039 0.000 2.720 37 T HA -0.191 4.159 4.350 0.001 0.000 0.268 37 T C 1.701 176.365 174.700 -0.060 0.000 1.037 37 T CA 1.951 64.054 62.100 0.004 0.000 1.144 37 T CB -0.735 68.139 68.868 0.010 0.000 0.864 37 T HN 0.585 nan 8.240 nan 0.000 0.444 38 Q N 1.067 120.842 119.800 -0.042 0.000 2.050 38 Q HA -0.112 4.229 4.340 0.001 0.000 0.202 38 Q C 2.515 178.461 176.000 -0.090 0.000 0.980 38 Q CA 1.742 57.512 55.803 -0.055 0.000 0.840 38 Q CB -0.641 28.079 28.738 -0.029 0.000 0.898 38 Q HN 0.679 nan 8.270 nan 0.000 0.424 39 Q N -0.923 118.826 119.800 -0.086 0.000 2.084 39 Q HA -0.131 4.210 4.340 0.001 0.000 0.202 39 Q C 1.809 177.640 176.000 -0.281 0.000 0.978 39 Q CA 1.760 57.499 55.803 -0.107 0.000 0.844 39 Q CB -0.490 28.237 28.738 -0.020 0.000 0.898 39 Q HN 0.522 nan 8.270 nan 0.000 0.426 40 G N 0.386 108.858 108.800 -0.546 0.000 2.421 40 G HA2 -0.202 3.759 3.960 0.001 0.000 0.216 40 G HA3 -0.202 3.759 3.960 0.001 0.000 0.216 40 G C 1.536 176.162 174.900 -0.457 0.000 1.171 40 G CA 1.199 45.546 45.100 -1.255 0.000 0.775 40 G HN 0.508 nan 8.290 nan 0.000 0.543 41 A N 1.145 123.834 122.820 -0.219 0.000 1.908 41 A HA -0.082 4.238 4.320 0.001 0.000 0.218 41 A C 2.105 179.675 177.584 -0.023 0.000 1.181 41 A CA 2.207 54.209 52.037 -0.059 0.000 0.627 41 A CB -0.489 18.471 19.000 -0.067 0.000 0.818 41 A HN 0.288 nan 8.150 nan 0.000 0.445 42 D N 0.092 120.445 120.400 -0.077 0.000 2.104 42 D HA -0.129 4.512 4.640 0.001 0.000 0.194 42 D C 1.950 178.208 176.300 -0.071 0.000 0.994 42 D CA 1.093 55.056 54.000 -0.063 0.000 0.830 42 D CB -0.415 40.344 40.800 -0.068 0.000 0.959 42 D HN 0.446 nan 8.370 nan 0.000 0.452 43 L N -0.453 120.693 121.223 -0.128 0.000 2.046 43 L HA -0.161 4.180 4.340 0.001 0.000 0.208 43 L C 2.377 179.141 176.870 -0.177 0.000 1.077 43 L CA 0.833 55.572 54.840 -0.169 0.000 0.747 43 L CB -0.416 41.519 42.059 -0.206 0.000 0.896 43 L HN -0.010 nan 8.230 nan 0.000 0.432 44 F N -1.069 118.819 119.950 -0.103 0.000 2.269 44 F HA -0.211 4.316 4.527 0.000 0.000 0.301 44 F C 2.268 178.033 175.800 -0.059 0.000 1.082 44 F CA 0.916 58.881 58.000 -0.058 0.000 1.360 44 F CB -0.075 38.891 39.000 -0.057 0.000 1.041 44 F HN 0.085 nan 8.300 nan 0.000 0.512 45 M N -0.470 119.179 119.600 0.081 0.000 2.494 45 M HA 0.275 4.755 4.480 0.001 0.000 0.232 45 M C 1.591 177.879 176.300 -0.020 0.000 1.137 45 M CA 0.604 55.918 55.300 0.023 0.000 1.012 45 M CB -1.034 31.570 32.600 0.007 0.000 1.567 45 M HN 0.266 nan 8.290 nan 0.000 0.486 46 G N 1.786 110.559 108.800 -0.045 0.000 2.153 46 G HA2 -0.282 3.678 3.960 0.001 0.000 0.252 46 G HA3 -0.282 3.678 3.960 0.001 0.000 0.252 46 G C 0.198 175.058 174.900 -0.068 0.000 0.994 46 G CA 0.523 45.582 45.100 -0.069 0.000 0.698 46 G HN 0.484 nan 8.290 nan 0.000 0.521 47 K N 0.369 120.732 120.400 -0.062 0.000 2.185 47 K HA 0.588 4.908 4.320 0.001 0.000 0.269 47 K C 0.938 177.497 176.600 -0.068 0.000 0.987 47 K CA 0.466 56.719 56.287 -0.057 0.000 0.865 47 K CB 0.800 33.273 32.500 -0.044 0.000 1.090 47 K HN 1.623 nan 8.250 nan 0.000 0.450 48 G N 2.356 111.119 108.800 -0.062 0.000 2.728 48 G HA2 -0.208 3.752 3.960 0.001 0.000 0.294 48 G HA3 -0.208 3.752 3.960 0.001 0.000 0.294 48 G C -1.281 173.569 174.900 -0.084 0.000 1.342 48 G CA -0.573 44.490 45.100 -0.062 0.000 0.866 48 G HN 0.627 nan 8.290 nan 0.000 0.534 49 E N -0.403 119.750 120.200 -0.078 0.000 2.195 49 E HA 0.731 5.081 4.350 0.001 0.000 0.271 49 E C 0.560 177.091 176.600 -0.116 0.000 0.923 49 E CA 0.966 57.302 56.400 -0.106 0.000 0.790 49 E CB 1.462 31.119 29.700 -0.073 0.000 1.155 49 E HN 2.145 nan 8.360 nan 0.000 0.402 50 G N 1.805 110.472 108.800 -0.223 0.000 2.369 50 G HA2 0.117 4.078 3.960 0.001 0.000 0.295 50 G HA3 0.117 4.078 3.960 0.001 0.000 0.295 50 G C -1.681 172.895 174.900 -0.540 0.000 1.298 50 G CA -0.973 43.990 45.100 -0.228 0.000 0.940 50 G HN 0.539 nan 8.290 nan 0.000 0.536 51 H N -1.582 117.297 119.070 -0.318 0.000 2.771 51 H HA 0.792 5.348 4.556 0.000 0.000 0.367 51 H C 1.006 176.151 175.328 -0.305 0.000 1.172 51 H CA -0.595 55.104 56.048 -0.582 0.000 1.186 51 H CB 2.156 31.018 29.762 -1.499 0.000 1.790 51 H HN 0.374 nan 8.280 nan 0.000 0.556 52 I N -0.711 119.809 120.570 -0.084 0.000 4.046 52 I HA 0.175 4.345 4.170 0.001 0.000 0.285 52 I C -0.985 175.380 176.117 0.414 0.000 1.183 52 I CA 0.050 61.447 61.300 0.161 0.000 1.337 52 I CB 0.978 38.928 38.000 -0.084 0.000 1.478 52 I HN 0.374 nan 8.210 nan 0.000 0.452 53 Y N -0.356 120.087 120.300 0.239 0.000 2.465 53 Y HA 0.202 4.751 4.550 -0.001 0.000 0.323 53 Y C 0.619 176.666 175.900 0.245 0.000 1.191 53 Y CA -0.826 57.440 58.100 0.276 0.000 1.082 53 Y CB 1.457 40.015 38.460 0.163 0.000 1.334 53 Y HN -0.162 nan 8.280 nan 0.000 0.449 54 S N 3.356 118.966 115.700 -0.150 0.000 2.400 54 S HA -0.178 4.293 4.470 0.001 0.000 0.232 54 S C 1.899 176.482 174.600 -0.028 0.000 1.025 54 S CA 1.703 59.885 58.200 -0.031 0.000 0.993 54 S CB -0.186 62.954 63.200 -0.100 0.000 0.808 54 S HN 0.731 nan 8.310 nan 0.000 0.478 55 R N 0.963 121.434 120.500 -0.048 0.000 2.091 55 R HA -0.052 4.289 4.340 0.001 0.000 0.238 55 R C 1.959 178.337 176.300 0.130 0.000 1.136 55 R CA 1.259 57.426 56.100 0.111 0.000 0.959 55 R CB -0.302 30.157 30.300 0.266 0.000 0.856 55 R HN 0.374 nan 8.270 nan 0.000 0.437 56 L N -1.220 120.113 121.223 0.183 0.000 2.131 56 L HA 0.176 4.517 4.340 0.001 0.000 0.206 56 L C 0.947 177.840 176.870 0.040 0.000 1.087 56 L CA 0.653 55.555 54.840 0.103 0.000 0.767 56 L CB -0.016 42.093 42.059 0.083 0.000 0.917 56 L HN 0.373 nan 8.230 nan 0.000 0.441 57 G N -0.134 108.698 108.800 0.052 0.000 2.617 57 G HA2 0.139 4.099 3.960 0.001 0.000 0.305 57 G HA3 0.139 4.099 3.960 0.001 0.000 0.305 57 G C -1.962 172.990 174.900 0.086 0.000 1.436 57 G CA -0.552 44.575 45.100 0.045 0.000 1.036 57 G HN -0.067 nan 8.290 nan 0.000 0.589 58 N N 2.787 121.514 118.700 0.045 0.000 2.342 58 N HA 0.460 5.200 4.740 0.001 0.000 0.293 58 N C -1.958 173.493 175.510 -0.098 0.000 1.026 58 N CA -1.940 51.118 53.050 0.014 0.000 0.857 58 N CB 3.459 41.990 38.487 0.073 0.000 1.256 58 N HN 0.026 nan 8.380 nan 0.000 0.484 59 P HA -0.064 nan 4.420 nan 0.000 0.215 59 P C 0.977 178.252 177.300 -0.043 0.000 1.153 59 P CA 1.627 64.513 63.100 -0.356 0.000 0.853 59 P CB 0.301 31.442 31.700 -0.931 0.000 0.788 60 T N -1.076 113.583 114.554 0.175 0.000 2.821 60 T HA -0.074 4.277 4.350 0.001 0.000 0.267 60 T C 1.813 176.580 174.700 0.113 0.000 1.046 60 T CA 1.110 63.370 62.100 0.267 0.000 1.139 60 T CB -0.927 68.174 68.868 0.388 0.000 0.871 60 T HN -0.098 nan 8.240 nan 0.000 0.454 61 V N 1.587 121.556 119.914 0.092 0.000 2.358 61 V HA -0.145 3.976 4.120 0.001 0.000 0.246 61 V C 2.450 178.586 176.094 0.070 0.000 1.047 61 V CA 1.562 63.918 62.300 0.094 0.000 1.035 61 V CB -0.634 31.223 31.823 0.056 0.000 0.658 61 V HN 0.522 nan 8.190 nan 0.000 0.452 62 E N -0.386 119.813 120.200 -0.003 0.000 2.118 62 E HA -0.266 4.084 4.350 0.001 0.000 0.195 62 E C 2.391 178.929 176.600 -0.103 0.000 0.992 62 E CA 1.197 57.569 56.400 -0.047 0.000 0.804 62 E CB -0.180 29.497 29.700 -0.038 0.000 0.741 62 E HN 0.528 nan 8.360 nan 0.000 0.458 63 Q N -0.055 119.636 119.800 -0.181 0.000 2.061 63 Q HA -0.198 4.142 4.340 0.001 0.000 0.204 63 Q C 2.077 178.012 176.000 -0.107 0.000 0.984 63 Q CA 1.394 57.041 55.803 -0.260 0.000 0.846 63 Q CB -0.314 28.135 28.738 -0.482 0.000 0.902 63 Q HN 0.346 nan 8.270 nan 0.000 0.421 64 F N 1.546 121.418 119.950 -0.130 0.000 2.146 64 F HA -0.162 4.365 4.527 0.001 0.000 0.298 64 F C 2.030 177.789 175.800 -0.067 0.000 1.096 64 F CA 1.369 59.319 58.000 -0.084 0.000 1.275 64 F CB 0.090 39.060 39.000 -0.050 0.000 1.008 64 F HN 0.096 nan 8.300 nan 0.000 0.480 65 E N 0.293 120.378 120.200 -0.190 0.000 2.085 65 E HA -0.253 4.097 4.350 0.001 0.000 0.194 65 E C 2.042 178.490 176.600 -0.254 0.000 0.994 65 E CA 1.774 58.024 56.400 -0.251 0.000 0.801 65 E CB -0.268 29.376 29.700 -0.093 0.000 0.743 65 E HN 0.598 nan 8.360 nan 0.000 0.453 66 E N 0.300 120.386 120.200 -0.191 0.000 2.118 66 E HA -0.212 4.138 4.350 0.001 0.000 0.195 66 E C 2.093 178.583 176.600 -0.182 0.000 0.992 66 E CA 1.184 57.489 56.400 -0.159 0.000 0.804 66 E CB -0.115 29.504 29.700 -0.134 0.000 0.741 66 E HN 0.310 nan 8.360 nan 0.000 0.458 67 M N 0.233 119.691 119.600 -0.238 0.000 2.117 67 M HA -0.153 4.328 4.480 0.001 0.000 0.262 67 M C 2.429 178.576 176.300 -0.255 0.000 1.065 67 M CA 1.116 56.285 55.300 -0.219 0.000 1.114 67 M CB -0.150 32.330 32.600 -0.201 0.000 1.361 67 M HN -0.001 nan 8.290 nan 0.000 0.408 68 V N -0.474 119.198 119.914 -0.403 0.000 2.358 68 V HA -0.296 3.824 4.120 0.001 0.000 0.246 68 V C 2.454 178.445 176.094 -0.172 0.000 1.047 68 V CA 1.743 63.849 62.300 -0.323 0.000 1.035 68 V CB -0.678 30.887 31.823 -0.430 0.000 0.658 68 V HN 0.684 nan 8.190 nan 0.000 0.452 69 C N 1.027 120.234 119.300 -0.156 0.000 2.413 69 C HA -0.157 4.303 4.460 0.001 0.000 0.277 69 C C 3.353 178.301 174.990 -0.069 0.000 1.265 69 C CA 1.617 60.584 59.018 -0.086 0.000 1.752 69 C CB -1.091 26.602 27.740 -0.078 0.000 1.998 69 C HN 0.777 nan 8.230 nan 0.000 0.489 70 S N -0.030 115.619 115.700 -0.085 0.000 2.383 70 S HA -0.127 4.343 4.470 0.001 0.000 0.227 70 S C 1.849 176.417 174.600 -0.054 0.000 1.026 70 S CA 1.598 59.761 58.200 -0.062 0.000 0.981 70 S CB -0.755 62.408 63.200 -0.063 0.000 0.818 70 S HN 0.748 nan 8.310 nan 0.000 0.472 71 I N 1.038 121.566 120.570 -0.070 0.000 2.584 71 I HA -0.008 4.162 4.170 0.001 0.000 0.255 71 I C 2.112 178.208 176.117 -0.034 0.000 1.145 71 I CA 1.010 62.275 61.300 -0.058 0.000 1.462 71 I CB -0.043 37.907 38.000 -0.084 0.000 1.102 71 I HN 0.182 nan 8.210 nan 0.000 0.433 72 E N 1.079 121.264 120.200 -0.025 0.000 2.274 72 E HA -0.029 4.322 4.350 0.001 0.000 0.194 72 E C 1.445 178.049 176.600 0.006 0.000 0.996 72 E CA 0.894 57.300 56.400 0.010 0.000 0.840 72 E CB -0.192 29.527 29.700 0.031 0.000 0.772 72 E HN 0.623 nan 8.360 nan 0.000 0.491 73 G N 1.506 110.302 108.800 -0.007 0.000 2.225 73 G HA2 -0.245 3.716 3.960 0.001 0.000 0.264 73 G HA3 -0.245 3.716 3.960 0.001 0.000 0.264 73 G C 0.322 175.221 174.900 -0.002 0.000 1.060 73 G CA 0.398 45.495 45.100 -0.006 0.000 0.833 73 G HN 0.514 nan 8.290 nan 0.000 0.498 74 A N -0.829 121.990 122.820 -0.002 0.000 2.242 74 A HA 0.967 5.287 4.320 0.001 0.000 0.304 74 A C 1.573 179.158 177.584 0.001 0.000 1.100 74 A CA 0.499 52.540 52.037 0.006 0.000 0.860 74 A CB 0.749 19.759 19.000 0.017 0.000 1.168 74 A HN 1.638 nan 8.150 nan 0.000 0.503 75 A N -0.915 121.910 122.820 0.009 0.000 2.021 75 A HA 0.497 4.817 4.320 0.001 0.000 0.216 75 A C 1.073 178.660 177.584 0.005 0.000 1.163 75 A CA 1.460 53.501 52.037 0.006 0.000 0.676 75 A CB -0.418 18.591 19.000 0.015 0.000 0.818 75 A HN 2.137 nan 8.150 nan 0.000 0.453 76 G N -2.329 106.480 108.800 0.014 0.000 2.547 76 G HA2 0.493 4.454 3.960 0.001 0.000 0.291 76 G HA3 0.493 4.454 3.960 0.001 0.000 0.291 76 G C -1.248 173.665 174.900 0.022 0.000 1.471 76 G CA 0.011 45.115 45.100 0.008 0.000 0.798 76 G HN 0.241 nan 8.290 nan 0.000 0.504 77 S N -1.205 114.496 115.700 0.002 0.000 2.568 77 S HA 0.890 5.360 4.470 0.001 0.000 0.293 77 S C -0.274 174.334 174.600 0.012 0.000 1.089 77 S CA -0.142 58.069 58.200 0.018 0.000 0.945 77 S CB 1.892 65.066 63.200 -0.043 0.000 1.077 77 S HN 1.666 nan 8.310 nan 0.000 0.485 78 A N 1.285 124.138 122.820 0.054 0.000 2.343 78 A HA 0.849 5.169 4.320 0.001 0.000 0.308 78 A C -0.308 177.174 177.584 -0.170 0.000 1.092 78 A CA -0.681 51.300 52.037 -0.093 0.000 0.751 78 A CB 0.935 19.882 19.000 -0.087 0.000 1.203 78 A HN 1.019 nan 8.150 nan 0.000 0.452 79 A N 1.669 124.346 122.820 -0.239 0.000 2.293 79 A HA 0.890 5.211 4.320 0.001 0.000 0.302 79 A C -0.757 176.545 177.584 -0.471 0.000 1.119 79 A CA -0.157 51.834 52.037 -0.076 0.000 0.823 79 A CB 0.180 19.282 19.000 0.170 0.000 1.097 79 A HN 0.764 nan 8.150 nan 0.000 0.491 80 F N -0.594 119.437 119.950 0.136 0.000 2.650 80 F HA 0.536 5.063 4.527 0.000 0.000 0.320 80 F C 1.496 177.336 175.800 0.067 0.000 1.091 80 F CA -0.090 57.968 58.000 0.098 0.000 0.962 80 F CB 1.832 40.895 39.000 0.104 0.000 1.363 80 F HN 0.610 nan 8.300 nan 0.000 0.482 81 G N -0.283 108.667 108.800 0.250 0.000 2.559 81 G HA2 0.273 4.233 3.960 0.001 0.000 0.216 81 G HA3 0.273 4.233 3.960 0.001 0.000 0.216 81 G C -0.148 174.828 174.900 0.126 0.000 1.126 81 G CA 0.929 46.112 45.100 0.139 0.000 0.778 81 G HN 0.681 nan 8.290 nan 0.000 0.543 82 S N -3.716 112.085 115.700 0.169 0.000 2.611 82 S HA 0.489 4.959 4.470 0.001 0.000 0.270 82 S C 1.014 175.674 174.600 0.101 0.000 1.131 82 S CA 0.219 58.482 58.200 0.105 0.000 0.826 82 S CB 0.924 64.165 63.200 0.068 0.000 1.095 82 S HN 0.467 nan 8.310 nan 0.000 0.461 83 G N 0.975 109.806 108.800 0.051 0.000 2.469 83 G HA2 -0.173 3.787 3.960 0.001 0.000 0.219 83 G HA3 -0.173 3.787 3.960 0.001 0.000 0.219 83 G C 1.174 176.056 174.900 -0.031 0.000 1.150 83 G CA 1.387 46.494 45.100 0.012 0.000 0.763 83 G HN 0.579 nan 8.290 nan 0.000 0.561 84 M N 1.167 120.755 119.600 -0.020 0.000 2.213 84 M HA 0.015 4.495 4.480 0.001 0.000 0.263 84 M C 2.790 179.056 176.300 -0.055 0.000 1.062 84 M CA 1.059 56.348 55.300 -0.018 0.000 1.105 84 M CB -1.726 30.891 32.600 0.029 0.000 1.385 84 M HN 0.269 nan 8.290 nan 0.000 0.417 85 G N -0.009 108.765 108.800 -0.044 0.000 2.440 85 G HA2 -0.100 3.861 3.960 0.001 0.000 0.218 85 G HA3 -0.100 3.861 3.960 0.001 0.000 0.218 85 G C 1.688 176.243 174.900 -0.575 0.000 1.154 85 G CA 1.301 46.341 45.100 -0.099 0.000 0.767 85 G HN 0.542 nan 8.290 nan 0.000 0.552 86 A N 0.682 123.110 122.820 -0.653 0.000 1.877 86 A HA 0.033 4.353 4.320 0.001 0.000 0.216 86 A C 2.422 179.757 177.584 -0.416 0.000 1.186 86 A CA 1.394 52.888 52.037 -0.905 0.000 0.620 86 A CB -0.357 18.513 19.000 -0.216 0.000 0.822 86 A HN 0.384 nan 8.150 nan 0.000 0.443 87 I N -0.665 119.803 120.570 -0.170 0.000 2.202 87 I HA -0.207 3.963 4.170 0.001 0.000 0.242 87 I C 2.754 178.858 176.117 -0.022 0.000 1.091 87 I CA 1.393 62.690 61.300 -0.006 0.000 1.368 87 I CB -0.365 37.638 38.000 0.006 0.000 1.058 87 I HN 0.221 nan 8.210 nan 0.000 0.410 88 S N 0.347 116.008 115.700 -0.064 0.000 2.365 88 S HA -0.186 4.284 4.470 0.001 0.000 0.225 88 S C 2.121 176.617 174.600 -0.174 0.000 1.039 88 S CA 1.915 60.097 58.200 -0.030 0.000 1.033 88 S CB -0.200 63.021 63.200 0.035 0.000 0.887 88 S HN 0.388 nan 8.310 nan 0.000 0.447 89 S N 0.840 116.404 115.700 -0.226 0.000 2.489 89 S HA 0.087 4.558 4.470 0.001 0.000 0.228 89 S C 1.752 176.192 174.600 -0.266 0.000 0.995 89 S CA 0.362 58.381 58.200 -0.302 0.000 0.934 89 S CB -0.007 63.175 63.200 -0.030 0.000 0.771 89 S HN 0.398 nan 8.310 nan 0.000 0.522 90 S N 0.800 116.437 115.700 -0.104 0.000 2.548 90 S HA 0.034 4.504 4.470 0.001 0.000 0.215 90 S C 1.908 176.647 174.600 0.232 0.000 0.976 90 S CA 0.790 59.072 58.200 0.136 0.000 0.908 90 S CB 0.147 63.446 63.200 0.165 0.000 0.781 90 S HN 0.815 nan 8.310 nan 0.000 0.519 91 T N -0.224 114.368 114.554 0.064 0.000 3.151 91 T HA 0.288 4.639 4.350 0.001 0.000 0.239 91 T C 1.574 176.248 174.700 -0.043 0.000 0.979 91 T CA -0.143 62.008 62.100 0.085 0.000 1.194 91 T CB -0.667 68.251 68.868 0.083 0.000 0.982 91 T HN 0.180 nan 8.240 nan 0.000 0.428 92 L N 1.577 122.665 121.223 -0.225 0.000 2.465 92 L HA 0.259 4.599 4.340 0.001 0.000 0.224 92 L C 2.968 179.480 176.870 -0.597 0.000 1.145 92 L CA 0.685 55.335 54.840 -0.316 0.000 0.834 92 L CB -0.514 41.413 42.059 -0.221 0.000 0.944 92 L HN 0.448 nan 8.230 nan 0.000 0.451 93 A N -0.626 121.678 122.820 -0.860 0.000 2.119 93 A HA -0.060 4.261 4.320 0.001 0.000 0.217 93 A C 1.732 178.888 177.584 -0.715 0.000 1.153 93 A CA 1.222 52.754 52.037 -0.841 0.000 0.692 93 A CB -0.317 18.135 19.000 -0.912 0.000 0.799 93 A HN 0.412 nan 8.150 nan 0.000 0.458 94 F N -1.328 118.558 119.950 -0.106 0.000 2.619 94 F HA 0.355 4.883 4.527 0.001 0.000 0.281 94 F C 0.489 176.270 175.800 -0.031 0.000 1.065 94 F CA -0.431 57.548 58.000 -0.035 0.000 1.304 94 F CB 0.102 39.089 39.000 -0.022 0.000 1.059 94 F HN -0.128 nan 8.300 nan 0.000 0.648 95 L N 2.576 123.869 121.223 0.116 0.000 2.349 95 L HA 0.304 4.644 4.340 0.001 0.000 0.275 95 L C -0.051 176.846 176.870 0.045 0.000 1.115 95 L CA -0.212 54.664 54.840 0.060 0.000 0.820 95 L CB 0.835 42.901 42.059 0.011 0.000 1.135 95 L HN 0.215 nan 8.230 nan 0.000 0.445 96 Q N 2.750 122.581 119.800 0.051 0.000 2.587 96 Q HA 0.400 4.740 4.340 0.001 0.000 0.293 96 Q C -0.881 175.154 176.000 0.058 0.000 1.083 96 Q CA -1.182 54.652 55.803 0.051 0.000 0.792 96 Q CB 1.740 30.505 28.738 0.045 0.000 1.484 96 Q HN 0.370 nan 8.270 nan 0.000 0.446 97 K N -0.396 120.043 120.400 0.065 0.000 2.511 97 K HA 0.063 4.384 4.320 0.001 0.000 0.280 97 K C 0.537 177.166 176.600 0.048 0.000 1.008 97 K CA 1.744 58.070 56.287 0.065 0.000 1.050 97 K CB -0.528 32.011 32.500 0.065 0.000 0.889 97 K HN 0.937 nan 8.250 nan 0.000 0.484 98 G N 3.161 111.987 108.800 0.043 0.000 2.213 98 G HA2 -0.201 3.759 3.960 0.001 0.000 0.236 98 G HA3 -0.201 3.759 3.960 0.001 0.000 0.236 98 G C -0.315 174.607 174.900 0.037 0.000 0.991 98 G CA 0.227 45.347 45.100 0.034 0.000 0.629 98 G HN 0.721 nan 8.290 nan 0.000 0.517 99 D N 0.088 120.512 120.400 0.041 0.000 2.329 99 D HA 0.575 5.215 4.640 0.001 0.000 0.246 99 D C 0.184 176.517 176.300 0.054 0.000 1.111 99 D CA 0.143 54.166 54.000 0.039 0.000 0.941 99 D CB 1.083 41.898 40.800 0.024 0.000 1.169 99 D HN 0.447 nan 8.370 nan 0.000 0.441 100 H N -0.043 118.971 119.070 -0.093 0.000 2.538 100 H HA 0.540 5.096 4.556 0.000 0.000 0.353 100 H C -1.659 173.547 175.328 -0.203 0.000 1.109 100 H CA -0.945 55.018 56.048 -0.142 0.000 1.192 100 H CB 0.992 30.666 29.762 -0.147 0.000 1.555 100 H HN 0.153 nan 8.280 nan 0.000 0.518 101 L N 5.914 126.737 121.223 -0.666 0.000 2.341 101 L HA 0.525 4.865 4.340 0.001 0.000 0.278 101 L C -1.476 174.897 176.870 -0.829 0.000 1.005 101 L CA -0.422 54.027 54.840 -0.652 0.000 0.818 101 L CB 1.019 42.766 42.059 -0.521 0.000 1.259 101 L HN 0.728 nan 8.230 nan 0.000 0.418 102 I N 5.157 125.331 120.570 -0.660 0.000 2.336 102 I HA 0.717 4.887 4.170 0.001 0.000 0.292 102 I C -0.003 175.984 176.117 -0.217 0.000 0.991 102 I CA -0.272 60.776 61.300 -0.421 0.000 1.227 102 I CB 1.531 39.310 38.000 -0.368 0.000 1.366 102 I HN 0.836 nan 8.210 nan 0.000 0.466 103 A N 4.526 127.285 122.820 -0.102 0.000 2.469 103 A HA 0.829 5.149 4.320 0.001 0.000 0.299 103 A C 0.039 177.698 177.584 0.125 0.000 1.098 103 A CA -0.623 51.465 52.037 0.085 0.000 0.737 103 A CB 1.186 20.281 19.000 0.158 0.000 1.312 103 A HN 0.741 nan 8.150 nan 0.000 0.414 104 G N -0.074 108.841 108.800 0.193 0.000 2.559 104 G HA2 0.326 4.287 3.960 0.001 0.000 0.235 104 G HA3 0.326 4.287 3.960 0.001 0.000 0.235 104 G C 0.188 175.163 174.900 0.126 0.000 1.266 104 G CA 0.536 45.720 45.100 0.140 0.000 0.847 104 G HN 0.842 nan 8.290 nan 0.000 0.583 105 D N -1.561 118.891 120.400 0.087 0.000 2.339 105 D HA 0.010 4.651 4.640 0.001 0.000 0.217 105 D C 0.919 177.260 176.300 0.068 0.000 1.050 105 D CA 0.262 54.304 54.000 0.071 0.000 0.856 105 D CB 0.382 41.212 40.800 0.050 0.000 0.922 105 D HN 0.264 nan 8.370 nan 0.000 0.518 106 T N 0.378 114.976 114.554 0.074 0.000 2.934 106 T HA 0.562 4.913 4.350 0.001 0.000 0.328 106 T C -1.111 173.640 174.700 0.085 0.000 1.068 106 T CA -0.657 61.482 62.100 0.066 0.000 1.018 106 T CB -0.245 68.643 68.868 0.033 0.000 1.009 106 T HN 0.064 nan 8.240 nan 0.000 0.471 107 L N 3.549 124.841 121.223 0.116 0.000 2.376 107 L HA 0.553 4.894 4.340 0.001 0.000 0.258 107 L C -0.593 176.372 176.870 0.158 0.000 1.013 107 L CA -1.686 53.228 54.840 0.125 0.000 0.822 107 L CB 1.785 43.897 42.059 0.088 0.000 1.388 107 L HN 0.569 nan 8.230 nan 0.000 0.413 108 Y N 0.809 121.123 120.300 0.023 0.000 2.987 108 Y HA -0.087 4.464 4.550 0.000 0.000 0.339 108 Y C 1.291 177.091 175.900 -0.166 0.000 1.272 108 Y CA 1.135 59.228 58.100 -0.012 0.000 1.562 108 Y CB 1.108 39.555 38.460 -0.022 0.000 1.253 108 Y HN 0.716 nan 8.280 nan 0.000 0.604 109 G N 3.215 111.331 108.800 -1.140 0.000 2.476 109 G HA2 -0.298 3.663 3.960 0.001 0.000 0.218 109 G HA3 -0.298 3.663 3.960 0.001 0.000 0.218 109 G C 1.439 175.989 174.900 -0.583 0.000 1.164 109 G CA 1.090 45.650 45.100 -0.900 0.000 0.768 109 G HN 0.810 nan 8.290 nan 0.000 0.560 110 C N 0.629 119.554 119.300 -0.626 0.000 2.448 110 C HA 0.075 4.536 4.460 0.001 0.000 0.280 110 C C 3.146 178.059 174.990 -0.129 0.000 1.398 110 C CA 1.196 60.099 59.018 -0.191 0.000 1.774 110 C CB -0.968 26.798 27.740 0.044 0.000 1.888 110 C HN 0.440 nan 8.230 nan 0.000 0.519 111 T N 1.194 115.666 114.554 -0.137 0.000 2.777 111 T HA -0.122 4.228 4.350 0.001 0.000 0.266 111 T C 1.931 176.299 174.700 -0.554 0.000 1.040 111 T CA 1.463 63.299 62.100 -0.440 0.000 1.141 111 T CB -0.281 68.349 68.868 -0.398 0.000 0.868 111 T HN 0.368 nan 8.240 nan 0.000 0.444 112 V N 1.476 121.201 119.914 -0.315 0.000 2.332 112 V HA -0.199 3.921 4.120 0.001 0.000 0.248 112 V C 2.725 178.743 176.094 -0.126 0.000 1.055 112 V CA 2.023 64.212 62.300 -0.186 0.000 1.038 112 V CB -0.931 30.808 31.823 -0.139 0.000 0.651 112 V HN 0.501 nan 8.190 nan 0.000 0.450 113 S N -0.270 115.349 115.700 -0.135 0.000 2.359 113 S HA -0.212 4.259 4.470 0.001 0.000 0.224 113 S C 1.957 176.596 174.600 0.065 0.000 1.035 113 S CA 2.039 60.207 58.200 -0.053 0.000 1.018 113 S CB -0.389 62.784 63.200 -0.045 0.000 0.876 113 S HN 0.429 nan 8.310 nan 0.000 0.448 114 L N 0.899 122.170 121.223 0.081 0.000 1.989 114 L HA 0.006 4.346 4.340 0.001 0.000 0.211 114 L C 2.052 179.113 176.870 0.317 0.000 1.071 114 L CA 2.032 57.023 54.840 0.251 0.000 0.749 114 L CB -0.904 41.182 42.059 0.045 0.000 0.890 114 L HN 0.510 nan 8.230 nan 0.000 0.431 115 F N -1.128 118.818 119.950 -0.007 0.000 2.293 115 F HA -0.150 4.378 4.527 0.000 0.000 0.297 115 F C 2.335 178.096 175.800 -0.066 0.000 1.089 115 F CA 0.858 58.822 58.000 -0.060 0.000 1.377 115 F CB -0.430 38.501 39.000 -0.116 0.000 1.051 115 F HN 0.322 nan 8.300 nan 0.000 0.511 116 T N -3.861 110.767 114.554 0.123 0.000 3.044 116 T HA -0.085 4.266 4.350 0.001 0.000 0.255 116 T C 1.413 176.075 174.700 -0.063 0.000 1.073 116 T CA 0.943 63.053 62.100 0.017 0.000 1.125 116 T CB -0.372 68.496 68.868 0.000 0.000 0.908 116 T HN 0.255 nan 8.240 nan 0.000 0.480 117 H N -0.596 118.345 119.070 -0.215 0.000 2.361 117 H HA 0.267 4.823 4.556 0.000 0.000 0.308 117 H C 1.561 176.555 175.328 -0.558 0.000 1.053 117 H CA 0.895 56.658 56.048 -0.473 0.000 1.377 117 H CB -0.107 29.223 29.762 -0.719 0.000 1.434 117 H HN 0.400 nan 8.280 nan 0.000 0.548 118 W N 0.505 121.698 121.300 -0.178 0.000 2.480 118 W HA 0.071 4.732 4.660 0.001 0.000 0.299 118 W C 2.169 178.357 176.519 -0.552 0.000 1.187 118 W CA 0.249 57.350 57.345 -0.407 0.000 1.347 118 W CB -0.256 29.122 29.460 -0.137 0.000 1.121 118 W HN 0.090 nan 8.180 nan 0.000 0.533 119 L N 0.389 121.619 121.223 0.012 0.000 2.013 119 L HA -0.197 4.143 4.340 0.001 0.000 0.212 119 L C -0.449 176.366 176.870 -0.092 0.000 1.073 119 L CA 1.626 56.477 54.840 0.020 0.000 0.753 119 L CB -2.486 39.601 42.059 0.047 0.000 0.890 119 L HN -0.054 nan 8.230 nan 0.000 0.432 120 P HA -0.130 nan 4.420 nan 0.000 0.218 120 P C 1.443 178.632 177.300 -0.185 0.000 1.149 120 P CA 1.244 64.261 63.100 -0.139 0.000 0.817 120 P CB -0.079 31.531 31.700 -0.151 0.000 0.785 121 R N -1.419 118.862 120.500 -0.365 0.000 2.193 121 R HA -0.025 4.315 4.340 0.001 0.000 0.229 121 R C 1.298 177.505 176.300 -0.156 0.000 1.110 121 R CA 1.003 56.886 56.100 -0.363 0.000 0.988 121 R CB -0.584 29.383 30.300 -0.555 0.000 0.871 121 R HN 0.309 nan 8.270 nan 0.000 0.458 122 F N -0.578 119.396 119.950 0.039 0.000 2.645 122 F HA 0.267 4.794 4.527 0.000 0.000 0.300 122 F C 1.348 177.160 175.800 0.021 0.000 1.115 122 F CA -0.163 57.862 58.000 0.042 0.000 1.355 122 F CB 0.959 39.996 39.000 0.062 0.000 1.026 122 F HN 0.124 nan 8.300 nan 0.000 0.536 123 G N 1.578 110.453 108.800 0.125 0.000 2.148 123 G HA2 -0.321 3.640 3.960 0.001 0.000 0.254 123 G HA3 -0.321 3.640 3.960 0.001 0.000 0.254 123 G C 0.076 175.013 174.900 0.062 0.000 0.981 123 G CA -0.240 44.905 45.100 0.075 0.000 0.670 123 G HN 0.365 nan 8.290 nan 0.000 0.528 124 I N 1.086 121.695 120.570 0.066 0.000 2.365 124 I HA 0.321 4.491 4.170 0.001 0.000 0.291 124 I C 0.514 176.633 176.117 0.004 0.000 1.004 124 I CA -0.520 60.801 61.300 0.035 0.000 1.311 124 I CB 1.038 39.060 38.000 0.037 0.000 1.401 124 I HN 0.117 nan 8.210 nan 0.000 0.491 125 E N 5.379 125.593 120.200 0.023 0.000 2.259 125 E HA 0.470 4.820 4.350 0.001 0.000 0.281 125 E C -1.121 175.503 176.600 0.041 0.000 1.027 125 E CA -0.520 55.915 56.400 0.059 0.000 0.838 125 E CB 1.980 31.750 29.700 0.116 0.000 1.066 125 E HN 0.263 nan 8.360 nan 0.000 0.401 126 V N 3.566 123.482 119.914 0.005 0.000 2.577 126 V HA 0.240 4.360 4.120 0.001 0.000 0.303 126 V C -0.760 175.322 176.094 -0.020 0.000 1.042 126 V CA -0.914 61.328 62.300 -0.098 0.000 0.872 126 V CB 2.019 33.769 31.823 -0.121 0.000 0.998 126 V HN 0.665 nan 8.190 nan 0.000 0.423 127 D N 4.476 124.847 120.400 -0.049 0.000 2.375 127 D HA 0.520 5.160 4.640 0.001 0.000 0.247 127 D C -0.637 175.650 176.300 -0.022 0.000 1.061 127 D CA -0.270 53.737 54.000 0.012 0.000 0.834 127 D CB 2.709 43.569 40.800 0.100 0.000 1.247 127 D HN 0.334 nan 8.370 nan 0.000 0.489 128 L N 3.079 124.311 121.223 0.015 0.000 2.265 128 L HA 0.448 4.789 4.340 0.001 0.000 0.288 128 L C -0.100 176.792 176.870 0.037 0.000 1.058 128 L CA -0.490 54.373 54.840 0.038 0.000 0.809 128 L CB 0.816 42.909 42.059 0.056 0.000 1.179 128 L HN 0.141 nan 8.230 nan 0.000 0.429 129 I N 1.817 122.411 120.570 0.041 0.000 2.828 129 I HA 0.199 4.369 4.170 0.001 0.000 0.302 129 I C -0.393 175.752 176.117 0.047 0.000 1.101 129 I CA -0.650 60.675 61.300 0.041 0.000 1.031 129 I CB 2.193 40.217 38.000 0.040 0.000 1.231 129 I HN 0.503 nan 8.210 nan 0.000 0.427 130 D N 2.660 123.086 120.400 0.043 0.000 2.359 130 D HA 0.072 4.712 4.640 0.001 0.000 0.250 130 D C 1.142 177.469 176.300 0.046 0.000 1.264 130 D CA 0.065 54.089 54.000 0.041 0.000 0.911 130 D CB 0.643 41.462 40.800 0.031 0.000 1.056 130 D HN 0.627 nan 8.370 nan 0.000 0.499 131 T N -0.417 114.168 114.554 0.052 0.000 3.148 131 T HA -0.077 4.274 4.350 0.001 0.000 0.253 131 T C 1.641 176.370 174.700 0.048 0.000 1.134 131 T CA 0.419 62.552 62.100 0.055 0.000 1.051 131 T CB -0.291 68.613 68.868 0.060 0.000 0.959 131 T HN 0.257 nan 8.240 nan 0.000 0.525 132 S N 0.426 116.151 115.700 0.041 0.000 2.555 132 S HA 0.019 4.490 4.470 0.001 0.000 0.230 132 S C 0.388 175.004 174.600 0.026 0.000 0.978 132 S CA -0.033 58.187 58.200 0.033 0.000 0.934 132 S CB -0.270 62.944 63.200 0.023 0.000 0.766 132 S HN 0.490 nan 8.310 nan 0.000 0.533 133 D N 0.806 121.224 120.400 0.030 0.000 2.440 133 D HA 0.337 4.977 4.640 0.001 0.000 0.252 133 D C 0.933 177.256 176.300 0.038 0.000 1.180 133 D CA -0.627 53.390 54.000 0.027 0.000 0.894 133 D CB 1.639 42.453 40.800 0.023 0.000 1.111 133 D HN -0.068 nan 8.370 nan 0.000 0.544 134 V N 3.652 123.587 119.914 0.033 0.000 2.453 134 V HA -0.200 3.920 4.120 0.001 0.000 0.252 134 V C 2.132 178.254 176.094 0.046 0.000 1.068 134 V CA 1.437 63.761 62.300 0.040 0.000 1.070 134 V CB -0.259 31.575 31.823 0.019 0.000 0.664 134 V HN 0.538 nan 8.190 nan 0.000 0.461 135 E N 0.260 120.480 120.200 0.034 0.000 2.150 135 E HA -0.158 4.193 4.350 0.001 0.000 0.193 135 E C 2.240 178.872 176.600 0.054 0.000 0.985 135 E CA 0.950 57.370 56.400 0.034 0.000 0.814 135 E CB -0.203 29.509 29.700 0.020 0.000 0.752 135 E HN 0.615 nan 8.360 nan 0.000 0.466 136 K N 0.409 120.843 120.400 0.056 0.000 2.097 136 K HA -0.042 4.279 4.320 0.001 0.000 0.205 136 K C 2.219 178.878 176.600 0.099 0.000 1.050 136 K CA 0.837 57.163 56.287 0.065 0.000 0.938 136 K CB -0.018 32.512 32.500 0.051 0.000 0.718 136 K HN -0.051 nan 8.250 nan 0.000 0.442 137 V N 2.063 122.048 119.914 0.118 0.000 2.295 137 V HA -0.269 3.851 4.120 0.001 0.000 0.246 137 V C 2.107 178.386 176.094 0.309 0.000 1.049 137 V CA 1.737 64.153 62.300 0.193 0.000 1.024 137 V CB -0.403 31.544 31.823 0.206 0.000 0.648 137 V HN 0.291 nan 8.190 nan 0.000 0.447 138 K N 0.276 120.808 120.400 0.220 0.000 2.057 138 K HA -0.135 4.186 4.320 0.001 0.000 0.207 138 K C 2.310 179.033 176.600 0.204 0.000 1.049 138 K CA 1.500 57.901 56.287 0.191 0.000 0.931 138 K CB -0.450 32.073 32.500 0.038 0.000 0.714 138 K HN 0.473 nan 8.250 nan 0.000 0.440 139 A N 1.363 124.267 122.820 0.139 0.000 1.972 139 A HA -0.092 4.228 4.320 0.001 0.000 0.219 139 A C 2.228 179.891 177.584 0.133 0.000 1.169 139 A CA 1.776 53.879 52.037 0.110 0.000 0.635 139 A CB -0.466 18.577 19.000 0.072 0.000 0.810 139 A HN 0.341 nan 8.150 nan 0.000 0.446 140 A N -2.198 120.719 122.820 0.162 0.000 2.208 140 A HA 0.098 4.418 4.320 0.001 0.000 0.209 140 A C 0.818 178.518 177.584 0.193 0.000 1.161 140 A CA -0.346 51.779 52.037 0.146 0.000 0.782 140 A CB -0.319 18.754 19.000 0.123 0.000 0.816 140 A HN 0.654 nan 8.150 nan 0.000 0.477 141 W N 1.699 123.042 121.300 0.072 0.000 2.181 141 W HA 0.317 4.978 4.660 0.001 0.000 0.335 141 W C -0.291 176.244 176.519 0.025 0.000 1.310 141 W CA 0.505 57.898 57.345 0.081 0.000 1.226 141 W CB 0.475 29.963 29.460 0.046 0.000 1.155 141 W HN 0.119 nan 8.180 nan 0.000 0.565 142 K N 4.353 124.844 120.400 0.152 0.000 2.444 142 K HA 0.266 4.586 4.320 0.001 0.000 0.252 142 K C -1.815 174.881 176.600 0.161 0.000 0.993 142 K CA -1.618 54.704 56.287 0.058 0.000 0.847 142 K CB 1.807 34.171 32.500 -0.226 0.000 1.340 142 K HN -0.007 nan 8.250 nan 0.000 0.446 143 P HA -0.161 nan 4.420 nan 0.000 0.219 143 P C 0.354 177.717 177.300 0.105 0.000 1.146 143 P CA 1.275 64.445 63.100 0.116 0.000 0.808 143 P CB 0.102 31.838 31.700 0.061 0.000 0.779 144 N N -2.177 116.557 118.700 0.056 0.000 2.268 144 N HA 0.007 4.747 4.740 0.001 0.000 0.204 144 N C -0.395 175.154 175.510 0.064 0.000 1.124 144 N CA 0.224 53.306 53.050 0.054 0.000 0.838 144 N CB -0.964 37.541 38.487 0.028 0.000 0.994 144 N HN -0.093 nan 8.380 nan 0.000 0.489 145 T N 1.653 116.237 114.554 0.050 0.000 2.817 145 T HA 0.114 4.464 4.350 0.001 0.000 0.295 145 T C 0.918 175.569 174.700 -0.082 0.000 0.958 145 T CA 0.034 62.074 62.100 -0.100 0.000 1.157 145 T CB 1.226 69.707 68.868 -0.644 0.000 0.898 145 T HN 0.077 nan 8.240 nan 0.000 0.536 146 K N 2.029 122.358 120.400 -0.117 0.000 2.412 146 K HA 0.337 4.657 4.320 0.001 0.000 0.202 146 K C 0.158 176.703 176.600 -0.091 0.000 1.102 146 K CA 0.152 56.410 56.287 -0.048 0.000 1.027 146 K CB 0.770 33.261 32.500 -0.015 0.000 0.931 146 K HN 0.615 nan 8.250 nan 0.000 0.557 147 M N 0.674 120.157 119.600 -0.195 0.000 2.413 147 M HA 0.292 4.772 4.480 0.001 0.000 0.287 147 M C -1.862 174.283 176.300 -0.259 0.000 1.186 147 M CA -0.639 54.555 55.300 -0.177 0.000 0.927 147 M CB 2.273 34.790 32.600 -0.137 0.000 1.715 147 M HN -0.293 nan 8.290 nan 0.000 0.478 148 V N 3.867 123.689 119.914 -0.153 0.000 2.540 148 V HA 0.509 4.629 4.120 0.001 0.000 0.302 148 V C -1.657 174.441 176.094 0.005 0.000 1.035 148 V CA -0.572 61.657 62.300 -0.117 0.000 0.873 148 V CB 1.849 33.637 31.823 -0.059 0.000 0.992 148 V HN 0.773 nan 8.190 nan 0.000 0.428 149 Y N 5.616 125.865 120.300 -0.085 0.000 2.331 149 Y HA 0.769 5.319 4.550 0.001 0.000 0.334 149 Y C -1.035 174.899 175.900 0.057 0.000 0.960 149 Y CA -0.763 57.344 58.100 0.012 0.000 1.130 149 Y CB 1.407 39.911 38.460 0.074 0.000 1.164 149 Y HN 0.528 nan 8.280 nan 0.000 0.458 150 L N 5.427 126.497 121.223 -0.255 0.000 2.370 150 L HA 0.578 4.918 4.340 0.001 0.000 0.266 150 L C -0.898 175.844 176.870 -0.213 0.000 1.002 150 L CA -0.958 53.819 54.840 -0.106 0.000 0.818 150 L CB 2.470 44.485 42.059 -0.075 0.000 1.325 150 L HN 0.570 nan 8.230 nan 0.000 0.418 151 E N 1.295 121.474 120.200 -0.036 0.000 2.191 151 E HA 0.525 4.875 4.350 0.001 0.000 0.263 151 E C -1.411 175.185 176.600 -0.006 0.000 0.881 151 E CA -0.236 56.142 56.400 -0.035 0.000 0.757 151 E CB 2.261 31.975 29.700 0.023 0.000 1.147 151 E HN 0.432 nan 8.360 nan 0.000 0.414 152 S N 4.050 119.753 115.700 0.006 0.000 2.603 152 S HA 0.454 4.924 4.470 0.001 0.000 0.274 152 S C -2.800 171.863 174.600 0.105 0.000 1.168 152 S CA -1.450 56.782 58.200 0.055 0.000 0.963 152 S CB 1.147 64.380 63.200 0.055 0.000 1.078 152 S HN 0.203 nan 8.310 nan 0.000 0.477 153 P HA 0.295 nan 4.420 nan 0.000 0.268 153 P C -0.805 176.495 177.300 0.001 0.000 1.205 153 P CA -0.187 63.008 63.100 0.158 0.000 0.771 153 P CB 0.428 32.282 31.700 0.256 0.000 0.858 154 A N 2.750 125.546 122.820 -0.039 0.000 2.386 154 A HA 0.218 4.539 4.320 0.001 0.000 0.248 154 A C 0.443 177.745 177.584 -0.470 0.000 1.082 154 A CA -0.151 51.785 52.037 -0.169 0.000 0.789 154 A CB -0.241 18.737 19.000 -0.036 0.000 1.025 154 A HN 0.569 nan 8.150 nan 0.000 0.490 155 N N 1.757 120.118 118.700 -0.565 0.000 2.426 155 N HA 0.380 5.120 4.740 0.001 0.000 0.257 155 N C -2.221 173.167 175.510 -0.205 0.000 1.002 155 N CA -2.108 50.571 53.050 -0.618 0.000 0.942 155 N CB 1.546 39.766 38.487 -0.445 0.000 1.112 155 N HN 0.297 nan 8.380 nan 0.000 0.499 156 P HA 0.145 nan 4.420 nan 0.000 0.291 156 P C 0.529 177.835 177.300 0.011 0.000 1.341 156 P CA 0.220 63.272 63.100 -0.079 0.000 0.999 156 P CB 0.294 31.922 31.700 -0.122 0.000 1.501 157 T N -4.246 110.287 114.554 -0.035 0.000 3.113 157 T HA 0.023 4.373 4.350 0.001 0.000 0.256 157 T C 1.060 175.874 174.700 0.191 0.000 1.131 157 T CA 0.386 62.532 62.100 0.078 0.000 1.074 157 T CB -1.538 67.367 68.868 0.061 0.000 0.944 157 T HN 0.048 nan 8.240 nan 0.000 0.516 158 C N 0.826 120.214 119.300 0.147 0.000 4.400 158 C HA -0.144 4.316 4.460 0.001 0.000 0.275 158 C C 0.745 175.935 174.990 0.334 0.000 1.391 158 C CA 0.363 59.491 59.018 0.183 0.000 1.816 158 C CB -2.630 25.108 27.740 -0.003 0.000 1.404 158 C HN 0.847 nan 8.230 nan 0.000 0.754 159 K N 0.857 121.434 120.400 0.295 0.000 2.491 159 K HA 0.245 4.565 4.320 0.001 0.000 0.279 159 K C 0.024 176.754 176.600 0.218 0.000 1.026 159 K CA 0.348 56.792 56.287 0.263 0.000 1.070 159 K CB 0.481 33.058 32.500 0.129 0.000 0.887 159 K HN 0.319 nan 8.250 nan 0.000 0.481 160 V N 4.142 124.195 119.914 0.233 0.000 2.439 160 V HA 0.165 4.285 4.120 0.001 0.000 0.282 160 V C -0.190 175.966 176.094 0.103 0.000 1.039 160 V CA -0.509 61.900 62.300 0.183 0.000 0.913 160 V CB 1.549 33.508 31.823 0.227 0.000 0.983 160 V HN 0.815 nan 8.190 nan 0.000 0.460 161 S N 2.478 118.227 115.700 0.082 0.000 2.549 161 S HA 0.302 4.773 4.470 0.001 0.000 0.297 161 S C -0.291 174.337 174.600 0.047 0.000 1.115 161 S CA -0.543 57.690 58.200 0.056 0.000 1.059 161 S CB 1.423 64.651 63.200 0.046 0.000 1.046 161 S HN 0.854 nan 8.310 nan 0.000 0.506 162 D N 1.834 122.255 120.400 0.035 0.000 2.435 162 D HA 0.190 4.830 4.640 0.001 0.000 0.230 162 D C 0.881 177.190 176.300 0.014 0.000 1.215 162 D CA -0.173 53.842 54.000 0.024 0.000 0.947 162 D CB -0.217 40.593 40.800 0.017 0.000 1.048 162 D HN 0.427 nan 8.370 nan 0.000 0.512 163 I N 2.763 123.341 120.570 0.013 0.000 2.226 163 I HA -0.235 3.935 4.170 0.001 0.000 0.245 163 I C 2.516 178.625 176.117 -0.013 0.000 1.100 163 I CA 0.716 62.016 61.300 -0.000 0.000 1.374 163 I CB 0.007 38.008 38.000 0.001 0.000 1.057 163 I HN 0.276 nan 8.210 nan 0.000 0.413 164 K N 0.749 121.146 120.400 -0.006 0.000 2.057 164 K HA -0.129 4.191 4.320 0.001 0.000 0.207 164 K C 2.131 178.712 176.600 -0.033 0.000 1.049 164 K CA 1.668 57.948 56.287 -0.011 0.000 0.931 164 K CB -0.626 31.875 32.500 0.001 0.000 0.714 164 K HN 0.453 nan 8.250 nan 0.000 0.440 165 G N 1.151 109.937 108.800 -0.023 0.000 2.402 165 G HA2 -0.194 3.767 3.960 0.001 0.000 0.216 165 G HA3 -0.194 3.767 3.960 0.001 0.000 0.216 165 G C 1.610 176.482 174.900 -0.047 0.000 1.162 165 G CA 0.406 45.488 45.100 -0.031 0.000 0.777 165 G HN 0.179 nan 8.290 nan 0.000 0.539 166 I N 1.321 121.874 120.570 -0.028 0.000 2.315 166 I HA -0.102 4.069 4.170 0.001 0.000 0.248 166 I C 3.227 179.297 176.117 -0.079 0.000 1.117 166 I CA 0.772 62.067 61.300 -0.009 0.000 1.404 166 I CB -0.088 37.933 38.000 0.034 0.000 1.071 166 I HN 0.229 nan 8.210 nan 0.000 0.419 167 A N 0.476 123.204 122.820 -0.152 0.000 1.933 167 A HA -0.160 4.160 4.320 0.001 0.000 0.218 167 A C 2.429 179.606 177.584 -0.678 0.000 1.175 167 A CA 1.676 53.476 52.037 -0.396 0.000 0.628 167 A CB -0.943 17.876 19.000 -0.302 0.000 0.814 167 A HN 0.237 nan 8.150 nan 0.000 0.444 168 V N -0.233 119.479 119.914 -0.337 0.000 2.282 168 V HA -0.279 3.841 4.120 0.001 0.000 0.249 168 V C 2.578 178.546 176.094 -0.211 0.000 1.057 168 V CA 2.201 64.373 62.300 -0.213 0.000 1.032 168 V CB -0.898 30.869 31.823 -0.093 0.000 0.645 168 V HN 0.404 nan 8.190 nan 0.000 0.447 169 V N -1.137 118.646 119.914 -0.218 0.000 2.307 169 V HA -0.274 3.847 4.120 0.001 0.000 0.245 169 V C 2.545 178.456 176.094 -0.304 0.000 1.045 169 V CA 2.108 64.214 62.300 -0.323 0.000 1.024 169 V CB -0.893 30.692 31.823 -0.398 0.000 0.651 169 V HN 0.639 nan 8.190 nan 0.000 0.449 170 C N -0.065 119.191 119.300 -0.074 0.000 2.398 170 C HA -0.190 4.270 4.460 0.001 0.000 0.276 170 C C 2.703 177.760 174.990 0.111 0.000 1.222 170 C CA 1.064 60.174 59.018 0.153 0.000 1.746 170 C CB -1.420 26.385 27.740 0.108 0.000 2.039 170 C HN 0.640 nan 8.230 nan 0.000 0.470 171 H N 0.668 119.750 119.070 0.021 0.000 2.387 171 H HA -0.065 4.491 4.556 0.000 0.000 0.299 171 H C 2.109 177.425 175.328 -0.020 0.000 1.090 171 H CA 1.339 57.388 56.048 0.001 0.000 1.332 171 H CB -0.657 29.098 29.762 -0.011 0.000 1.386 171 H HN 0.649 nan 8.280 nan 0.000 0.516 172 E N 0.444 120.671 120.200 0.045 0.000 2.208 172 E HA -0.040 4.310 4.350 0.001 0.000 0.193 172 E C 1.501 178.077 176.600 -0.041 0.000 0.988 172 E CA 0.429 56.814 56.400 -0.024 0.000 0.828 172 E CB 0.198 29.840 29.700 -0.097 0.000 0.763 172 E HN 0.387 nan 8.360 nan 0.000 0.478 173 R N -0.767 119.708 120.500 -0.041 0.000 2.437 173 R HA 0.170 4.511 4.340 0.001 0.000 0.257 173 R C 0.592 176.984 176.300 0.152 0.000 0.927 173 R CA 0.423 56.529 56.100 0.009 0.000 1.078 173 R CB 1.227 31.431 30.300 -0.160 0.000 1.161 173 R HN 0.132 nan 8.270 nan 0.000 0.529 174 G N 1.279 110.164 108.800 0.141 0.000 2.182 174 G HA2 -0.275 3.685 3.960 0.001 0.000 0.248 174 G HA3 -0.275 3.685 3.960 0.001 0.000 0.248 174 G C -0.073 174.922 174.900 0.158 0.000 1.042 174 G CA 0.182 45.360 45.100 0.131 0.000 0.775 174 G HN 0.465 nan 8.290 nan 0.000 0.501 175 A N -0.206 122.747 122.820 0.222 0.000 2.324 175 A HA 0.859 5.179 4.320 0.001 0.000 0.330 175 A C 0.586 178.226 177.584 0.093 0.000 1.165 175 A CA -0.610 51.526 52.037 0.166 0.000 0.813 175 A CB 0.844 20.003 19.000 0.264 0.000 1.197 175 A HN 0.455 nan 8.150 nan 0.000 0.484 176 R N 0.384 120.877 120.500 -0.011 0.000 2.438 176 R HA 0.300 4.640 4.340 0.001 0.000 0.287 176 R C -0.950 175.331 176.300 -0.032 0.000 1.077 176 R CA -0.444 55.618 56.100 -0.064 0.000 1.034 176 R CB 0.716 30.882 30.300 -0.225 0.000 0.993 176 R HN 0.549 nan 8.270 nan 0.000 0.459 177 L N 4.243 125.461 121.223 -0.009 0.000 2.265 177 L HA 0.322 4.662 4.340 0.001 0.000 0.289 177 L C -1.055 175.787 176.870 -0.046 0.000 1.033 177 L CA -0.355 54.475 54.840 -0.017 0.000 0.814 177 L CB 1.671 43.728 42.059 -0.003 0.000 1.203 177 L HN 0.255 nan 8.230 nan 0.000 0.423 178 V N 5.886 125.761 119.914 -0.066 0.000 2.435 178 V HA 0.600 4.720 4.120 0.001 0.000 0.290 178 V C -0.396 175.521 176.094 -0.295 0.000 1.030 178 V CA -0.662 61.573 62.300 -0.109 0.000 0.881 178 V CB 1.799 33.638 31.823 0.027 0.000 0.983 178 V HN 0.517 nan 8.190 nan 0.000 0.445 179 V N 3.209 122.961 119.914 -0.271 0.000 2.531 179 V HA 0.396 4.516 4.120 0.001 0.000 0.301 179 V C -0.629 175.271 176.094 -0.324 0.000 1.034 179 V CA -0.602 61.510 62.300 -0.314 0.000 0.865 179 V CB 2.004 33.729 31.823 -0.164 0.000 0.995 179 V HN 0.908 nan 8.190 nan 0.000 0.424 180 D N 4.192 124.363 120.400 -0.382 0.000 2.380 180 D HA 0.474 5.114 4.640 0.001 0.000 0.230 180 D C 0.493 176.686 176.300 -0.177 0.000 1.154 180 D CA -0.213 53.639 54.000 -0.247 0.000 0.859 180 D CB 1.847 42.573 40.800 -0.124 0.000 1.045 180 D HN 0.645 nan 8.370 nan 0.000 0.495 181 A N 3.241 125.893 122.820 -0.280 0.000 2.545 181 A HA 0.136 4.456 4.320 0.001 0.000 0.277 181 A C 1.765 179.415 177.584 0.110 0.000 1.301 181 A CA -0.238 51.730 52.037 -0.116 0.000 0.935 181 A CB -0.084 18.840 19.000 -0.126 0.000 1.093 181 A HN 0.560 nan 8.150 nan 0.000 0.519 182 T N -0.312 114.324 114.554 0.136 0.000 2.699 182 T HA -0.187 4.163 4.350 0.001 0.000 0.268 182 T C 1.364 176.356 174.700 0.485 0.000 1.036 182 T CA 1.783 64.097 62.100 0.358 0.000 1.147 182 T CB -0.387 68.617 68.868 0.227 0.000 0.862 182 T HN 0.476 nan 8.240 nan 0.000 0.446 183 F N 1.344 121.421 119.950 0.213 0.000 2.451 183 F HA 0.008 4.535 4.527 0.000 0.000 0.299 183 F C 2.353 178.291 175.800 0.230 0.000 1.101 183 F CA 0.718 58.873 58.000 0.258 0.000 1.436 183 F CB -0.276 38.826 39.000 0.170 0.000 1.074 183 F HN 0.133 nan 8.300 nan 0.000 0.553 184 T N -1.703 113.026 114.554 0.292 0.000 2.978 184 T HA 0.157 4.507 4.350 0.001 0.000 0.248 184 T C 0.322 175.032 174.700 0.017 0.000 1.018 184 T CA 0.727 62.914 62.100 0.145 0.000 1.026 184 T CB -0.148 68.842 68.868 0.203 0.000 1.032 184 T HN 0.266 nan 8.240 nan 0.000 0.485 185 S N 1.438 117.198 115.700 0.100 0.000 3.461 185 S HA -0.071 4.399 4.470 0.001 0.000 0.820 185 S C -2.657 171.945 174.600 0.002 0.000 1.142 185 S CA -0.104 58.092 58.200 -0.007 0.000 1.078 185 S CB -1.168 61.881 63.200 -0.252 0.000 0.674 185 S HN 0.172 nan 8.310 nan 0.000 0.333 186 P HA 0.165 nan 4.420 nan 0.000 0.237 186 P C 1.489 178.718 177.300 -0.119 0.000 1.178 186 P CA 0.994 64.070 63.100 -0.040 0.000 0.766 186 P CB -0.593 31.044 31.700 -0.105 0.000 0.876 187 C N -1.667 117.460 119.300 -0.288 0.000 2.435 187 C HA 0.008 4.469 4.460 0.001 0.000 0.279 187 C C 2.313 177.143 174.990 -0.266 0.000 1.321 187 C CA 0.780 59.544 59.018 -0.422 0.000 1.752 187 C CB -1.889 25.324 27.740 -0.878 0.000 1.959 187 C HN 0.212 nan 8.230 nan 0.000 0.500 188 F N -1.823 118.094 119.950 -0.055 0.000 2.740 188 F HA 0.362 4.889 4.527 0.001 0.000 0.304 188 F C 0.300 176.063 175.800 -0.061 0.000 1.098 188 F CA -0.447 57.504 58.000 -0.082 0.000 1.258 188 F CB 0.436 39.359 39.000 -0.128 0.000 1.061 188 F HN -0.026 nan 8.300 nan 0.000 0.598 189 L N 1.452 122.765 121.223 0.150 0.000 2.406 189 L HA 0.434 4.774 4.340 0.001 0.000 0.272 189 L C -0.993 175.931 176.870 0.090 0.000 0.980 189 L CA -0.637 54.266 54.840 0.105 0.000 0.831 189 L CB 1.456 43.584 42.059 0.114 0.000 1.253 189 L HN -0.086 nan 8.230 nan 0.000 0.406 190 K N 6.486 126.923 120.400 0.062 0.000 2.540 190 K HA 0.387 4.708 4.320 0.001 0.000 0.218 190 K C -2.096 174.527 176.600 0.038 0.000 1.017 190 K CA -1.428 54.891 56.287 0.053 0.000 1.029 190 K CB 1.407 33.930 32.500 0.038 0.000 1.348 190 K HN 0.352 nan 8.250 nan 0.000 0.508 191 P HA -0.148 nan 4.420 nan 0.000 0.218 191 P C 0.854 178.167 177.300 0.022 0.000 1.148 191 P CA 0.984 64.092 63.100 0.014 0.000 0.822 191 P CB 0.255 31.945 31.700 -0.016 0.000 0.784 192 L N -0.521 120.717 121.223 0.026 0.000 2.191 192 L HA -0.139 4.201 4.340 0.001 0.000 0.212 192 L C 1.989 178.876 176.870 0.028 0.000 1.103 192 L CA 1.381 56.237 54.840 0.027 0.000 0.769 192 L CB -0.931 41.142 42.059 0.023 0.000 0.908 192 L HN 0.093 nan 8.230 nan 0.000 0.438 193 E N 0.198 120.414 120.200 0.027 0.000 2.427 193 E HA -0.063 4.287 4.350 0.001 0.000 0.196 193 E C 1.903 178.522 176.600 0.032 0.000 1.028 193 E CA 0.548 56.963 56.400 0.025 0.000 0.864 193 E CB 0.151 29.864 29.700 0.021 0.000 0.813 193 E HN 0.533 nan 8.360 nan 0.000 0.514 194 L N -0.775 120.470 121.223 0.036 0.000 2.607 194 L HA 0.232 4.573 4.340 0.001 0.000 0.228 194 L C 1.303 178.211 176.870 0.064 0.000 1.123 194 L CA 0.340 55.203 54.840 0.038 0.000 0.890 194 L CB 0.556 42.630 42.059 0.024 0.000 1.103 194 L HN 0.275 nan 8.230 nan 0.000 0.468 195 G N -0.173 108.687 108.800 0.099 0.000 2.192 195 G HA2 -0.190 3.770 3.960 0.001 0.000 0.193 195 G HA3 -0.190 3.770 3.960 0.001 0.000 0.193 195 G C 0.389 175.411 174.900 0.204 0.000 0.999 195 G CA -0.154 45.080 45.100 0.222 0.000 0.659 195 G HN 0.387 nan 8.290 nan 0.000 0.503 196 A N 0.299 123.172 122.820 0.088 0.000 2.386 196 A HA 0.564 4.885 4.320 0.001 0.000 0.248 196 A C 1.108 178.727 177.584 0.058 0.000 1.082 196 A CA 0.811 52.881 52.037 0.054 0.000 0.789 196 A CB 0.332 19.332 19.000 -0.001 0.000 1.025 196 A HN 0.189 nan 8.150 nan 0.000 0.490 197 D N 0.121 120.539 120.400 0.031 0.000 2.240 197 D HA 0.147 4.787 4.640 0.001 0.000 0.206 197 D C 0.016 176.310 176.300 -0.011 0.000 0.963 197 D CA 1.293 55.291 54.000 -0.003 0.000 0.863 197 D CB 0.271 41.042 40.800 -0.049 0.000 0.973 197 D HN 0.494 nan 8.370 nan 0.000 0.501 198 I N 0.479 121.042 120.570 -0.012 0.000 2.569 198 I HA 0.393 4.563 4.170 0.001 0.000 0.290 198 I C -1.043 175.068 176.117 -0.010 0.000 1.088 198 I CA -0.848 60.461 61.300 0.014 0.000 1.047 198 I CB 2.489 40.511 38.000 0.036 0.000 1.237 198 I HN -0.237 nan 8.210 nan 0.000 0.421 199 A N 6.916 129.741 122.820 0.007 0.000 2.330 199 A HA 0.923 5.243 4.320 0.001 0.000 0.313 199 A C -1.006 176.560 177.584 -0.030 0.000 1.124 199 A CA -0.423 51.591 52.037 -0.039 0.000 0.774 199 A CB 1.166 20.170 19.000 0.006 0.000 1.198 199 A HN 0.611 nan 8.150 nan 0.000 0.465 200 L N -0.197 120.932 121.223 -0.157 0.000 2.327 200 L HA 0.842 5.182 4.340 0.001 0.000 0.258 200 L C -0.640 176.019 176.870 -0.351 0.000 1.024 200 L CA -0.544 54.245 54.840 -0.085 0.000 0.825 200 L CB 1.654 43.723 42.059 0.016 0.000 1.386 200 L HN 0.661 nan 8.230 nan 0.000 0.417 201 H N -0.721 118.410 119.070 0.100 0.000 2.996 201 H HA 0.329 4.886 4.556 0.000 0.000 0.368 201 H C -1.199 174.186 175.328 0.095 0.000 1.185 201 H CA -0.775 55.333 56.048 0.100 0.000 1.160 201 H CB 2.280 32.115 29.762 0.121 0.000 1.820 201 H HN 0.789 nan 8.280 nan 0.000 0.547 202 S N 1.627 117.430 115.700 0.172 0.000 2.414 202 S HA 0.081 4.551 4.470 0.001 0.000 0.290 202 S C 1.251 175.945 174.600 0.157 0.000 1.160 202 S CA -0.536 57.728 58.200 0.106 0.000 1.069 202 S CB -0.117 63.071 63.200 -0.020 0.000 1.012 202 S HN 0.421 nan 8.310 nan 0.000 0.510 203 V N 4.959 124.975 119.914 0.169 0.000 2.759 203 V HA -0.062 4.058 4.120 0.001 0.000 0.256 203 V C 1.595 177.730 176.094 0.070 0.000 1.080 203 V CA 0.960 63.350 62.300 0.151 0.000 1.101 203 V CB -0.951 30.982 31.823 0.183 0.000 0.698 203 V HN 0.837 nan 8.190 nan 0.000 0.477 207 I N 1.189 121.856 120.570 0.161 0.000 2.127 207 I HA -0.347 3.824 4.170 0.001 0.000 0.241 207 I C 2.161 178.359 176.117 0.135 0.000 1.075 207 I CA 2.502 63.873 61.300 0.118 0.000 1.334 207 I CB -0.243 37.818 38.000 0.101 0.000 1.040 207 I HN 0.332 nan 8.210 nan 0.000 0.405 208 N N 0.411 119.176 118.700 0.108 0.000 2.135 208 N HA -0.111 4.629 4.740 0.001 0.000 0.186 208 N C 1.502 177.137 175.510 0.208 0.000 1.027 208 N CA 2.017 55.124 53.050 0.095 0.000 0.849 208 N CB -0.074 38.429 38.487 0.027 0.000 1.002 208 N HN 0.400 nan 8.380 nan 0.000 0.425 209 G N -1.515 107.364 108.800 0.131 0.000 2.245 209 G HA2 -0.312 3.648 3.960 0.001 0.000 0.264 209 G HA3 -0.312 3.648 3.960 0.001 0.000 0.264 209 G C 0.513 175.376 174.900 -0.062 0.000 0.985 209 G CA 0.973 46.115 45.100 0.071 0.000 0.625 209 G HN 0.607 nan 8.290 nan 0.000 0.536 210 H N -0.263 118.811 119.070 0.007 0.000 2.672 210 H HA 0.456 5.012 4.556 0.001 0.000 0.277 210 H C 1.868 177.195 175.328 -0.003 0.000 1.074 210 H CA 0.565 56.617 56.048 0.006 0.000 1.173 210 H CB 0.505 30.267 29.762 -0.000 0.000 1.558 210 H HN 1.195 nan 8.280 nan 0.000 0.539 211 G N 1.915 110.750 108.800 0.059 0.000 2.225 211 G HA2 -0.325 3.635 3.960 0.001 0.000 0.267 211 G HA3 -0.325 3.635 3.960 0.001 0.000 0.267 211 G C 0.263 175.185 174.900 0.036 0.000 1.024 211 G CA 0.936 46.050 45.100 0.025 0.000 0.784 211 G HN 0.623 nan 8.290 nan 0.000 0.507 212 D N -1.881 118.547 120.400 0.047 0.000 2.556 212 D HA 0.377 5.017 4.640 0.001 0.000 0.237 212 D C 0.322 176.634 176.300 0.019 0.000 1.296 212 D CA -0.018 54.003 54.000 0.035 0.000 0.807 212 D CB 0.539 41.366 40.800 0.044 0.000 1.084 212 D HN 0.430 nan 8.370 nan 0.000 0.510 213 V N 0.980 120.900 119.914 0.010 0.000 2.841 213 V HA 0.392 4.513 4.120 0.001 0.000 0.310 213 V C -0.913 175.180 176.094 -0.001 0.000 1.090 213 V CA -0.882 61.415 62.300 -0.006 0.000 0.930 213 V CB 2.630 34.430 31.823 -0.038 0.000 1.014 213 V HN 0.023 nan 8.190 nan 0.000 0.425 214 I N 3.140 123.713 120.570 0.004 0.000 2.354 214 I HA 0.848 5.018 4.170 0.001 0.000 0.292 214 I C 0.598 176.727 176.117 0.019 0.000 0.989 214 I CA 0.224 61.533 61.300 0.015 0.000 1.188 214 I CB 1.057 39.072 38.000 0.025 0.000 1.342 214 I HN 0.842 nan 8.210 nan 0.000 0.457 215 G N 3.397 112.218 108.800 0.035 0.000 2.576 215 G HA2 0.701 4.662 3.960 0.001 0.000 0.290 215 G HA3 0.701 4.662 3.960 0.001 0.000 0.290 215 G C -1.296 173.682 174.900 0.130 0.000 1.442 215 G CA -0.518 44.622 45.100 0.066 0.000 0.792 215 G HN 0.827 nan 8.290 nan 0.000 0.491 216 G N -1.910 107.029 108.800 0.231 0.000 2.672 216 G HA2 0.821 4.782 3.960 0.001 0.000 0.292 216 G HA3 0.821 4.782 3.960 0.001 0.000 0.292 216 G C -1.785 173.402 174.900 0.479 0.000 1.375 216 G CA -0.453 44.831 45.100 0.305 0.000 0.890 216 G HN 1.600 nan 8.290 nan 0.000 0.476 217 V N -0.499 119.692 119.914 0.462 0.000 3.012 217 V HA 0.847 4.967 4.120 0.001 0.000 0.307 217 V C -1.007 175.334 176.094 0.412 0.000 1.166 217 V CA -0.492 62.097 62.300 0.482 0.000 0.974 217 V CB 2.280 34.322 31.823 0.365 0.000 1.040 217 V HN 1.134 nan 8.190 nan 0.000 0.428 218 S N 3.356 119.319 115.700 0.439 0.000 2.547 218 S HA 0.836 5.306 4.470 0.001 0.000 0.281 218 S C -0.954 173.788 174.600 0.238 0.000 1.118 218 S CA -0.344 58.042 58.200 0.311 0.000 0.947 218 S CB 1.864 65.268 63.200 0.341 0.000 1.053 218 S HN 0.932 nan 8.310 nan 0.000 0.482 219 S N 2.422 118.220 115.700 0.164 0.000 2.521 219 S HA 0.841 5.311 4.470 0.001 0.000 0.295 219 S C -0.621 174.039 174.600 0.099 0.000 1.098 219 S CA -0.655 57.613 58.200 0.114 0.000 0.999 219 S CB 1.653 64.902 63.200 0.082 0.000 1.034 219 S HN 1.005 nan 8.310 nan 0.000 0.483 220 A N 1.737 124.613 122.820 0.093 0.000 2.340 220 A HA 0.605 4.926 4.320 0.001 0.000 0.331 220 A C 0.892 178.505 177.584 0.049 0.000 1.140 220 A CA -0.752 51.334 52.037 0.082 0.000 0.801 220 A CB 0.976 20.049 19.000 0.122 0.000 1.234 220 A HN 0.875 nan 8.150 nan 0.000 0.469 221 K N 0.269 120.687 120.400 0.029 0.000 2.211 221 K HA -0.066 4.255 4.320 0.001 0.000 0.203 221 K C 0.636 177.243 176.600 0.013 0.000 1.050 221 K CA 1.759 58.054 56.287 0.013 0.000 0.945 221 K CB -0.070 32.429 32.500 -0.001 0.000 0.732 221 K HN 0.854 nan 8.250 nan 0.000 0.451 222 T N -4.008 110.561 114.554 0.025 0.000 2.885 222 T HA 0.558 4.908 4.350 0.001 0.000 0.285 222 T C 0.888 175.616 174.700 0.046 0.000 1.019 222 T CA -0.488 61.627 62.100 0.027 0.000 1.010 222 T CB 1.906 70.787 68.868 0.022 0.000 1.022 222 T HN 0.036 nan 8.240 nan 0.000 0.466 223 A N 1.127 123.967 122.820 0.034 0.000 1.908 223 A HA -0.101 4.219 4.320 0.001 0.000 0.218 223 A C 2.183 179.802 177.584 0.058 0.000 1.181 223 A CA 1.991 54.050 52.037 0.036 0.000 0.627 223 A CB -1.126 17.884 19.000 0.017 0.000 0.818 223 A HN 1.029 nan 8.150 nan 0.000 0.445 224 E N -0.403 119.834 120.200 0.062 0.000 2.070 224 E HA -0.270 4.081 4.350 0.001 0.000 0.197 224 E C 1.369 178.062 176.600 0.155 0.000 1.004 224 E CA 1.638 58.091 56.400 0.088 0.000 0.805 224 E CB -0.161 29.587 29.700 0.080 0.000 0.744 224 E HN 0.558 nan 8.360 nan 0.000 0.451 225 D N 0.205 120.714 120.400 0.182 0.000 2.117 225 D HA -0.130 4.510 4.640 0.001 0.000 0.198 225 D C 1.883 178.370 176.300 0.312 0.000 0.982 225 D CA 0.534 54.730 54.000 0.326 0.000 0.828 225 D CB -0.199 40.737 40.800 0.227 0.000 0.967 225 D HN 0.205 nan 8.370 nan 0.000 0.464 226 I N 0.797 121.483 120.570 0.194 0.000 2.394 226 I HA -0.139 4.031 4.170 0.001 0.000 0.251 226 I C 2.006 178.212 176.117 0.147 0.000 1.136 226 I CA 0.744 62.146 61.300 0.170 0.000 1.425 226 I CB -0.297 37.770 38.000 0.113 0.000 1.079 226 I HN -0.082 nan 8.210 nan 0.000 0.425 227 A N -0.854 122.039 122.820 0.121 0.000 1.902 227 A HA -0.201 4.120 4.320 0.001 0.000 0.217 227 A C 2.347 180.020 177.584 0.149 0.000 1.181 227 A CA 2.395 54.492 52.037 0.101 0.000 0.623 227 A CB -1.330 17.704 19.000 0.055 0.000 0.818 227 A HN 0.440 nan 8.150 nan 0.000 0.443 228 T N 0.364 115.014 114.554 0.160 0.000 2.708 228 T HA -0.100 4.250 4.350 0.001 0.000 0.266 228 T C 1.792 176.541 174.700 0.082 0.000 1.037 228 T CA 1.515 63.698 62.100 0.138 0.000 1.146 228 T CB -0.435 68.462 68.868 0.048 0.000 0.865 228 T HN 0.421 nan 8.240 nan 0.000 0.435 229 I N 0.782 121.401 120.570 0.082 0.000 2.151 229 I HA -0.232 3.938 4.170 0.001 0.000 0.243 229 I C 2.501 178.772 176.117 0.256 0.000 1.080 229 I CA 1.505 62.896 61.300 0.152 0.000 1.339 229 I CB -0.276 37.886 38.000 0.270 0.000 1.039 229 I HN 0.201 nan 8.210 nan 0.000 0.409 230 K N -0.055 120.472 120.400 0.211 0.000 2.217 230 K HA -0.138 4.182 4.320 0.001 0.000 0.202 230 K C 2.096 178.829 176.600 0.222 0.000 1.051 230 K CA 1.174 57.564 56.287 0.172 0.000 0.952 230 K CB -0.179 32.382 32.500 0.102 0.000 0.736 230 K HN 0.293 nan 8.250 nan 0.000 0.453 231 F N 0.349 120.341 119.950 0.071 0.000 2.146 231 F HA -0.286 4.241 4.527 -0.000 0.000 0.298 231 F C 2.306 178.146 175.800 0.067 0.000 1.096 231 F CA 1.032 59.063 58.000 0.051 0.000 1.275 231 F CB -0.108 38.912 39.000 0.033 0.000 1.008 231 F HN -0.003 nan 8.300 nan 0.000 0.480 232 Y N 1.358 121.565 120.300 -0.154 0.000 2.145 232 Y HA -0.266 4.285 4.550 0.002 0.000 0.286 232 Y C 2.786 178.635 175.900 -0.085 0.000 1.145 232 Y CA 2.132 60.090 58.100 -0.237 0.000 1.148 232 Y CB -0.585 37.769 38.460 -0.176 0.000 0.981 232 Y HN -0.009 nan 8.280 nan 0.000 0.507 233 R N 0.880 121.484 120.500 0.175 0.000 2.091 233 R HA -0.241 4.100 4.340 0.001 0.000 0.238 233 R C 2.448 178.755 176.300 0.011 0.000 1.136 233 R CA 2.030 58.231 56.100 0.169 0.000 0.959 233 R CB -0.357 30.080 30.300 0.227 0.000 0.856 233 R HN 0.373 nan 8.270 nan 0.000 0.437 234 K N -0.139 120.268 120.400 0.012 0.000 2.103 234 K HA -0.175 4.145 4.320 0.001 0.000 0.207 234 K C 0.799 177.365 176.600 -0.057 0.000 1.048 234 K CA 2.145 58.446 56.287 0.024 0.000 0.930 234 K CB 0.063 32.625 32.500 0.104 0.000 0.716 234 K HN 0.202 nan 8.250 nan 0.000 0.444 235 D N -0.653 119.625 120.400 -0.204 0.000 2.338 235 D HA 0.058 4.698 4.640 0.001 0.000 0.208 235 D C 1.517 177.631 176.300 -0.310 0.000 0.997 235 D CA 0.892 54.736 54.000 -0.260 0.000 0.880 235 D CB 0.290 40.861 40.800 -0.381 0.000 0.980 235 D HN 0.324 nan 8.370 nan 0.000 0.509 236 A N 0.023 122.580 122.820 -0.439 0.000 1.984 236 A HA 0.399 4.720 4.320 0.001 0.000 0.214 236 A C 1.844 179.340 177.584 -0.146 0.000 1.173 236 A CA 1.343 53.145 52.037 -0.392 0.000 0.673 236 A CB -0.218 18.389 19.000 -0.655 0.000 0.830 236 A HN 0.239 nan 8.150 nan 0.000 0.453 237 G N -0.794 107.966 108.800 -0.068 0.000 2.143 237 G HA2 -0.217 3.744 3.960 0.001 0.000 0.249 237 G HA3 -0.217 3.744 3.960 0.001 0.000 0.249 237 G C 0.415 175.352 174.900 0.060 0.000 0.981 237 G CA 0.618 45.722 45.100 0.006 0.000 0.665 237 G HN 1.145 nan 8.290 nan 0.000 0.528 238 S N 0.556 116.335 115.700 0.130 0.000 2.498 238 S HA 0.622 5.092 4.470 0.001 0.000 0.314 238 S C 0.601 175.325 174.600 0.207 0.000 1.141 238 S CA -0.446 57.873 58.200 0.199 0.000 1.087 238 S CB -0.245 63.123 63.200 0.279 0.000 1.178 238 S HN 0.465 nan 8.310 nan 0.000 0.533 239 L N 4.699 125.984 121.223 0.104 0.000 2.334 239 L HA 0.576 4.916 4.340 0.001 0.000 0.273 239 L C 0.253 177.148 176.870 0.042 0.000 1.013 239 L CA -0.760 54.104 54.840 0.040 0.000 0.816 239 L CB 1.781 43.852 42.059 0.020 0.000 1.278 239 L HN 0.523 nan 8.230 nan 0.000 0.431 240 M N 2.411 122.018 119.600 0.011 0.000 2.146 240 M HA 0.468 4.949 4.480 0.001 0.000 0.357 240 M C 0.129 176.432 176.300 0.004 0.000 1.261 240 M CA -0.254 55.052 55.300 0.010 0.000 1.106 240 M CB 1.187 33.784 32.600 -0.005 0.000 1.612 240 M HN 0.765 nan 8.290 nan 0.000 0.470 241 A N 6.940 129.763 122.820 0.004 0.000 2.425 241 A HA 0.344 4.665 4.320 0.001 0.000 0.242 241 A C -2.040 175.555 177.584 0.018 0.000 1.077 241 A CA -1.228 50.812 52.037 0.006 0.000 0.781 241 A CB -0.466 18.535 19.000 0.002 0.000 1.020 241 A HN 0.756 nan 8.150 nan 0.000 0.494 242 P HA -0.191 nan 4.420 nan 0.000 0.215 242 P C 1.602 178.953 177.300 0.084 0.000 1.153 242 P CA 1.657 64.802 63.100 0.074 0.000 0.853 242 P CB -0.066 31.677 31.700 0.072 0.000 0.788 243 M N -0.113 119.511 119.600 0.041 0.000 2.117 243 M HA -0.132 4.348 4.480 0.001 0.000 0.262 243 M C 1.201 177.569 176.300 0.112 0.000 1.065 243 M CA 1.883 57.217 55.300 0.055 0.000 1.114 243 M CB -1.349 31.253 32.600 0.003 0.000 1.361 243 M HN -0.261 nan 8.290 nan 0.000 0.408 244 D N 0.198 120.621 120.400 0.039 0.000 2.117 244 D HA -0.055 4.585 4.640 0.001 0.000 0.197 244 D C 2.006 178.254 176.300 -0.086 0.000 0.987 244 D CA 1.761 55.752 54.000 -0.016 0.000 0.829 244 D CB -0.413 40.366 40.800 -0.036 0.000 0.961 244 D HN 0.501 nan 8.370 nan 0.000 0.460 245 A N 0.262 123.044 122.820 -0.063 0.000 1.902 245 A HA -0.165 4.155 4.320 0.001 0.000 0.217 245 A C 2.118 179.687 177.584 -0.025 0.000 1.181 245 A CA 1.084 53.046 52.037 -0.125 0.000 0.623 245 A CB -1.030 17.976 19.000 0.010 0.000 0.818 245 A HN 0.304 nan 8.150 nan 0.000 0.443 246 F N 0.643 120.568 119.950 -0.042 0.000 2.095 246 F HA -0.167 4.360 4.527 0.001 0.000 0.298 246 F C 1.830 177.596 175.800 -0.057 0.000 1.104 246 F CA 1.900 59.895 58.000 -0.008 0.000 1.232 246 F CB -0.255 38.751 39.000 0.010 0.000 0.987 246 F HN 0.143 nan 8.300 nan 0.000 0.475 247 L N -0.772 120.412 121.223 -0.065 0.000 2.093 247 L HA -0.242 4.099 4.340 0.001 0.000 0.208 247 L C 2.617 179.329 176.870 -0.263 0.000 1.085 247 L CA 1.108 55.824 54.840 -0.207 0.000 0.755 247 L CB -0.967 41.071 42.059 -0.035 0.000 0.904 247 L HN 0.304 nan 8.230 nan 0.000 0.435 248 C N -0.309 118.818 119.300 -0.289 0.000 2.446 248 C HA -0.101 4.359 4.460 0.001 0.000 0.277 248 C C 3.146 178.022 174.990 -0.189 0.000 1.275 248 C CA 0.691 59.485 59.018 -0.374 0.000 1.727 248 C CB -0.980 26.207 27.740 -0.921 0.000 2.010 248 C HN 0.610 nan 8.230 nan 0.000 0.486 249 A N 0.410 123.155 122.820 -0.126 0.000 1.933 249 A HA -0.216 4.104 4.320 0.001 0.000 0.218 249 A C 2.273 179.799 177.584 -0.098 0.000 1.175 249 A CA 1.779 53.858 52.037 0.070 0.000 0.628 249 A CB -0.632 18.404 19.000 0.061 0.000 0.814 249 A HN 0.659 nan 8.150 nan 0.000 0.444 250 R N -0.611 119.717 120.500 -0.287 0.000 2.081 250 R HA -0.101 4.239 4.340 0.001 0.000 0.235 250 R C 2.266 178.432 176.300 -0.223 0.000 1.131 250 R CA 1.558 57.455 56.100 -0.339 0.000 0.960 250 R CB -0.668 29.290 30.300 -0.570 0.000 0.856 250 R HN 0.453 nan 8.270 nan 0.000 0.436 251 G N 0.697 109.377 108.800 -0.199 0.000 2.422 251 G HA2 -0.290 3.671 3.960 0.001 0.000 0.218 251 G HA3 -0.290 3.671 3.960 0.001 0.000 0.218 251 G C 1.423 176.358 174.900 0.058 0.000 1.146 251 G CA 0.678 45.737 45.100 -0.068 0.000 0.769 251 G HN 0.323 nan 8.290 nan 0.000 0.547 252 M N 0.143 119.772 119.600 0.047 0.000 2.374 252 M HA 0.033 4.513 4.480 0.001 0.000 0.264 252 M C 2.059 178.372 176.300 0.021 0.000 1.067 252 M CA 0.914 56.254 55.300 0.068 0.000 1.103 252 M CB 0.045 32.723 32.600 0.130 0.000 1.402 252 M HN -0.018 nan 8.290 nan 0.000 0.444 253 K N -0.135 120.259 120.400 -0.010 0.000 2.211 253 K HA -0.097 4.223 4.320 0.001 0.000 0.204 253 K C 1.631 178.231 176.600 0.000 0.000 1.047 253 K CA 1.830 58.102 56.287 -0.025 0.000 0.935 253 K CB -0.905 31.561 32.500 -0.056 0.000 0.728 253 K HN 0.538 nan 8.250 nan 0.000 0.452 254 T N -1.939 112.634 114.554 0.032 0.000 3.134 254 T HA 0.132 4.482 4.350 0.001 0.000 0.260 254 T C 1.516 176.245 174.700 0.049 0.000 1.027 254 T CA -0.336 61.793 62.100 0.049 0.000 0.913 254 T CB 0.043 68.962 68.868 0.085 0.000 1.046 254 T HN -0.064 nan 8.240 nan 0.000 0.553 255 L N 2.319 123.563 121.223 0.036 0.000 2.012 255 L HA 0.152 4.492 4.340 0.001 0.000 0.210 255 L C -0.963 175.886 176.870 -0.034 0.000 1.073 255 L CA 1.941 56.792 54.840 0.018 0.000 0.748 255 L CB -1.099 40.956 42.059 -0.007 0.000 0.891 255 L HN 0.101 nan 8.230 nan 0.000 0.431 256 P HA -0.149 nan 4.420 nan 0.000 0.215 256 P C 1.945 179.227 177.300 -0.030 0.000 1.157 256 P CA 1.272 64.325 63.100 -0.079 0.000 0.863 256 P CB -0.078 31.592 31.700 -0.049 0.000 0.787 257 I N -0.447 120.124 120.570 0.000 0.000 2.252 257 I HA -0.173 3.997 4.170 0.001 0.000 0.245 257 I C 2.173 178.298 176.117 0.012 0.000 1.102 257 I CA 1.391 62.700 61.300 0.015 0.000 1.385 257 I CB -0.556 37.454 38.000 0.016 0.000 1.064 257 I HN -0.226 nan 8.210 nan 0.000 0.414 258 R N -0.571 119.937 120.500 0.013 0.000 2.083 258 R HA -0.185 4.155 4.340 0.001 0.000 0.237 258 R C 2.164 178.514 176.300 0.083 0.000 1.137 258 R CA 1.813 57.913 56.100 -0.000 0.000 0.951 258 R CB -0.503 29.838 30.300 0.069 0.000 0.851 258 R HN 0.307 nan 8.270 nan 0.000 0.434 259 M N 0.732 120.399 119.600 0.111 0.000 2.202 259 M HA -0.193 4.287 4.480 0.001 0.000 0.262 259 M C 2.248 178.709 176.300 0.269 0.000 1.063 259 M CA 1.536 56.905 55.300 0.114 0.000 1.097 259 M CB -0.958 31.432 32.600 -0.349 0.000 1.382 259 M HN 0.266 nan 8.290 nan 0.000 0.413 260 Q N 0.509 120.424 119.800 0.192 0.000 2.050 260 Q HA -0.153 4.187 4.340 0.001 0.000 0.202 260 Q C 2.020 178.117 176.000 0.161 0.000 0.980 260 Q CA 1.526 57.466 55.803 0.228 0.000 0.840 260 Q CB -0.037 28.781 28.738 0.134 0.000 0.898 260 Q HN 0.510 nan 8.270 nan 0.000 0.424 261 I N 0.235 120.852 120.570 0.078 0.000 2.252 261 I HA -0.271 3.900 4.170 0.001 0.000 0.245 261 I C 2.354 178.508 176.117 0.062 0.000 1.102 261 I CA 0.858 62.172 61.300 0.023 0.000 1.385 261 I CB -0.509 37.453 38.000 -0.063 0.000 1.064 261 I HN 0.308 nan 8.210 nan 0.000 0.414 262 H N 0.312 119.462 119.070 0.134 0.000 2.289 262 H HA -0.246 4.310 4.556 0.000 0.000 0.296 262 H C 2.253 177.689 175.328 0.180 0.000 1.091 262 H CA 2.100 58.249 56.048 0.168 0.000 1.274 262 H CB -0.423 29.453 29.762 0.190 0.000 1.364 262 H HN 0.361 nan 8.280 nan 0.000 0.490 263 M N 0.748 120.550 119.600 0.338 0.000 2.080 263 M HA -0.188 4.293 4.480 0.001 0.000 0.260 263 M C 1.997 178.399 176.300 0.170 0.000 1.068 263 M CA 1.835 57.280 55.300 0.243 0.000 1.109 263 M CB 0.021 32.699 32.600 0.131 0.000 1.342 263 M HN 0.190 nan 8.290 nan 0.000 0.405 264 E N 0.173 120.451 120.200 0.130 0.000 2.072 264 E HA -0.165 4.186 4.350 0.001 0.000 0.191 264 E C 1.694 178.338 176.600 0.072 0.000 0.985 264 E CA 1.686 58.130 56.400 0.074 0.000 0.801 264 E CB -0.252 29.482 29.700 0.056 0.000 0.750 264 E HN 0.675 nan 8.360 nan 0.000 0.452 265 N N -0.046 118.716 118.700 0.102 0.000 2.120 265 N HA -0.141 4.599 4.740 0.001 0.000 0.188 265 N C 2.020 177.620 175.510 0.150 0.000 1.024 265 N CA 0.798 53.912 53.050 0.106 0.000 0.852 265 N CB -0.176 38.380 38.487 0.116 0.000 1.003 265 N HN 0.139 nan 8.380 nan 0.000 0.424 266 G N 1.296 110.231 108.800 0.225 0.000 2.422 266 G HA2 -0.172 3.788 3.960 0.001 0.000 0.218 266 G HA3 -0.172 3.788 3.960 0.001 0.000 0.218 266 G C 1.528 176.472 174.900 0.073 0.000 1.146 266 G CA 0.362 45.660 45.100 0.330 0.000 0.769 266 G HN 0.134 nan 8.290 nan 0.000 0.547 267 L N -0.198 120.984 121.223 -0.068 0.000 2.093 267 L HA -0.011 4.330 4.340 0.001 0.000 0.208 267 L C 2.952 179.692 176.870 -0.217 0.000 1.085 267 L CA 1.144 55.767 54.840 -0.361 0.000 0.755 267 L CB -0.215 41.691 42.059 -0.256 0.000 0.904 267 L HN 0.166 nan 8.230 nan 0.000 0.435 268 K N -0.532 119.827 120.400 -0.069 0.000 2.057 268 K HA -0.106 4.214 4.320 0.001 0.000 0.206 268 K C 2.032 178.656 176.600 0.042 0.000 1.050 268 K CA 1.051 57.327 56.287 -0.018 0.000 0.935 268 K CB -0.170 32.332 32.500 0.003 0.000 0.715 268 K HN 0.081 nan 8.250 nan 0.000 0.439 269 V N 1.494 121.461 119.914 0.090 0.000 2.343 269 V HA -0.252 3.869 4.120 0.001 0.000 0.247 269 V C 2.359 178.577 176.094 0.207 0.000 1.051 269 V CA 2.039 64.459 62.300 0.200 0.000 1.036 269 V CB -0.689 31.305 31.823 0.284 0.000 0.654 269 V HN 0.350 nan 8.190 nan 0.000 0.451 270 A N -0.231 122.589 122.820 0.001 0.000 1.902 270 A HA -0.248 4.072 4.320 0.001 0.000 0.217 270 A C 2.302 179.800 177.584 -0.143 0.000 1.181 270 A CA 2.022 53.923 52.037 -0.227 0.000 0.623 270 A CB -0.425 18.097 19.000 -0.798 0.000 0.818 270 A HN 0.551 nan 8.150 nan 0.000 0.443 271 K N -1.546 118.776 120.400 -0.131 0.000 2.097 271 K HA -0.081 4.240 4.320 0.001 0.000 0.205 271 K C 1.793 178.390 176.600 -0.005 0.000 1.050 271 K CA 1.470 57.706 56.287 -0.085 0.000 0.938 271 K CB -0.332 32.118 32.500 -0.084 0.000 0.718 271 K HN 0.574 nan 8.250 nan 0.000 0.442 272 F N 1.912 121.827 119.950 -0.059 0.000 2.075 272 F HA -0.205 4.323 4.527 0.000 0.000 0.297 272 F C 1.787 177.580 175.800 -0.011 0.000 1.113 272 F CA 1.322 59.309 58.000 -0.023 0.000 1.218 272 F CB -0.220 38.769 39.000 -0.019 0.000 0.984 272 F HN -0.128 nan 8.300 nan 0.000 0.472 273 L N 0.394 121.470 121.223 -0.244 0.000 2.012 273 L HA -0.255 4.085 4.340 0.001 0.000 0.210 273 L C 2.552 179.281 176.870 -0.236 0.000 1.073 273 L CA 2.032 56.654 54.840 -0.365 0.000 0.748 273 L CB -0.941 40.947 42.059 -0.284 0.000 0.891 273 L HN 0.288 nan 8.230 nan 0.000 0.431 274 E N 0.287 120.405 120.200 -0.137 0.000 2.160 274 E HA -0.285 4.065 4.350 0.001 0.000 0.195 274 E C 1.955 178.496 176.600 -0.098 0.000 0.991 274 E CA 1.494 57.843 56.400 -0.085 0.000 0.810 274 E CB 0.144 29.799 29.700 -0.075 0.000 0.742 274 E HN 0.591 nan 8.360 nan 0.000 0.466 275 Q N -0.700 119.016 119.800 -0.140 0.000 2.403 275 Q HA 0.023 4.364 4.340 0.001 0.000 0.203 275 Q C 0.316 176.208 176.000 -0.181 0.000 0.932 275 Q CA 0.465 56.188 55.803 -0.133 0.000 0.945 275 Q CB -0.026 28.650 28.738 -0.103 0.000 1.045 275 Q HN 0.169 nan 8.270 nan 0.000 0.511 276 H N 1.854 120.724 119.070 -0.333 0.000 2.610 276 H HA 0.038 4.594 4.556 0.001 0.000 0.336 276 H C 0.723 175.945 175.328 -0.177 0.000 1.087 276 H CA 0.262 56.109 56.048 -0.336 0.000 1.405 276 H CB 1.228 30.661 29.762 -0.549 0.000 1.460 276 H HN 0.480 nan 8.280 nan 0.000 0.538 277 E N 4.521 124.497 120.200 -0.373 0.000 2.209 277 E HA -0.170 4.180 4.350 0.001 0.000 0.196 277 E C 0.636 177.254 176.600 0.029 0.000 0.993 277 E CA 0.920 57.233 56.400 -0.146 0.000 0.819 277 E CB 0.208 29.794 29.700 -0.189 0.000 0.745 277 E HN 0.530 nan 8.360 nan 0.000 0.477 278 K N 0.171 120.713 120.400 0.237 0.000 2.366 278 K HA 0.045 4.365 4.320 0.001 0.000 0.198 278 K C 0.609 177.287 176.600 0.130 0.000 1.044 278 K CA 0.205 56.604 56.287 0.186 0.000 0.973 278 K CB 0.428 33.052 32.500 0.207 0.000 0.767 278 K HN 0.191 nan 8.250 nan 0.000 0.475 279 I N 1.409 122.050 120.570 0.117 0.000 2.336 279 I HA 0.030 4.200 4.170 0.001 0.000 0.292 279 I C 1.607 177.779 176.117 0.092 0.000 0.991 279 I CA -0.230 61.135 61.300 0.107 0.000 1.227 279 I CB 1.483 39.504 38.000 0.035 0.000 1.366 279 I HN -0.287 nan 8.210 nan 0.000 0.466 280 V N 5.795 125.779 119.914 0.118 0.000 2.346 280 V HA 0.022 4.142 4.120 0.001 0.000 0.244 280 V C 0.943 177.093 176.094 0.093 0.000 1.037 280 V CA 1.390 63.744 62.300 0.090 0.000 1.029 280 V CB -0.208 31.669 31.823 0.089 0.000 0.663 280 V HN 0.708 nan 8.190 nan 0.000 0.454 281 K N -1.264 119.217 120.400 0.136 0.000 2.551 281 K HA 0.615 4.935 4.320 0.001 0.000 0.269 281 K C -1.963 174.765 176.600 0.214 0.000 0.949 281 K CA -0.452 55.922 56.287 0.145 0.000 0.849 281 K CB 3.151 35.738 32.500 0.144 0.000 1.411 281 K HN -0.095 nan 8.250 nan 0.000 0.432 282 V N 2.385 122.420 119.914 0.201 0.000 2.531 282 V HA 0.301 4.422 4.120 0.001 0.000 0.301 282 V C -0.935 175.305 176.094 0.244 0.000 1.034 282 V CA -0.977 61.481 62.300 0.263 0.000 0.865 282 V CB 1.667 33.585 31.823 0.158 0.000 0.995 282 V HN 0.643 nan 8.190 nan 0.000 0.424 283 N N 3.264 122.139 118.700 0.290 0.000 3.234 283 N HA 0.224 4.964 4.740 0.001 0.000 0.272 283 N C -0.595 174.773 175.510 -0.236 0.000 1.254 283 N CA -0.143 52.999 53.050 0.153 0.000 1.087 283 N CB -0.176 38.492 38.487 0.302 0.000 1.356 283 N HN 0.682 nan 8.380 nan 0.000 0.511 284 H N 1.775 120.520 119.070 -0.541 0.000 2.539 284 H HA 0.292 4.848 4.556 0.001 0.000 0.332 284 H C -1.993 172.830 175.328 -0.842 0.000 1.031 284 H CA -2.057 53.587 56.048 -0.672 0.000 1.206 284 H CB 2.125 31.385 29.762 -0.835 0.000 1.446 284 H HN 0.164 nan 8.280 nan 0.000 0.496 285 P HA -0.020 nan 4.420 nan 0.000 0.230 285 P C 1.111 178.333 177.300 -0.130 0.000 1.158 285 P CA 0.854 63.751 63.100 -0.338 0.000 0.769 285 P CB 0.102 31.760 31.700 -0.070 0.000 0.807 286 G N -0.263 108.267 108.800 -0.449 0.000 2.813 286 G HA2 0.073 4.033 3.960 0.001 0.000 0.209 286 G HA3 0.073 4.033 3.960 0.001 0.000 0.209 286 G C 0.641 175.202 174.900 -0.565 0.000 1.150 286 G CA -0.137 44.432 45.100 -0.885 0.000 0.785 286 G HN 0.212 nan 8.290 nan 0.000 0.535 287 L N 0.554 121.506 121.223 -0.452 0.000 2.349 287 L HA 0.240 4.581 4.340 0.001 0.000 0.275 287 L C 1.310 177.857 176.870 -0.539 0.000 1.115 287 L CA -0.427 54.153 54.840 -0.434 0.000 0.820 287 L CB 1.399 43.307 42.059 -0.251 0.000 1.135 287 L HN 0.158 nan 8.230 nan 0.000 0.445 288 E N 0.775 120.671 120.200 -0.506 0.000 2.209 288 E HA -0.191 4.160 4.350 0.001 0.000 0.196 288 E C 1.860 178.389 176.600 -0.118 0.000 0.993 288 E CA 1.448 57.625 56.400 -0.371 0.000 0.819 288 E CB 0.138 29.726 29.700 -0.187 0.000 0.745 288 E HN 0.806 nan 8.360 nan 0.000 0.477 289 S N 0.187 115.846 115.700 -0.069 0.000 2.515 289 S HA -0.100 4.371 4.470 0.001 0.000 0.231 289 S C 0.529 175.180 174.600 0.084 0.000 0.987 289 S CA -0.070 58.136 58.200 0.009 0.000 0.936 289 S CB -0.193 63.016 63.200 0.015 0.000 0.766 289 S HN 0.140 nan 8.310 nan 0.000 0.528 290 F N 4.176 124.100 119.950 -0.044 0.000 2.438 290 F HA 0.476 5.003 4.527 0.000 0.000 0.356 290 F C -2.642 173.199 175.800 0.068 0.000 1.099 290 F CA -2.861 55.151 58.000 0.020 0.000 1.185 290 F CB 0.415 39.432 39.000 0.029 0.000 1.115 290 F HN -0.044 nan 8.300 nan 0.000 0.526 291 P HA 0.209 nan 4.420 nan 0.000 0.267 291 P C 0.312 177.442 177.300 -0.283 0.000 1.205 291 P CA 0.971 63.847 63.100 -0.373 0.000 0.765 291 P CB 0.622 32.076 31.700 -0.410 0.000 0.828 292 G N 2.047 110.827 108.800 -0.034 0.000 2.159 292 G HA2 -0.353 3.607 3.960 0.001 0.000 0.256 292 G HA3 -0.353 3.607 3.960 0.001 0.000 0.256 292 G C 1.198 176.229 174.900 0.219 0.000 0.977 292 G CA 0.478 45.623 45.100 0.075 0.000 0.652 292 G HN 0.753 nan 8.290 nan 0.000 0.531 293 H N 0.701 119.891 119.070 0.199 0.000 2.353 293 H HA -0.130 4.426 4.556 0.000 0.000 0.298 293 H C 2.078 177.502 175.328 0.160 0.000 1.103 293 H CA 2.064 58.242 56.048 0.217 0.000 1.293 293 H CB 0.134 29.994 29.762 0.164 0.000 1.372 293 H HN 0.458 nan 8.280 nan 0.000 0.501 294 D N 0.520 120.916 120.400 -0.007 0.000 2.117 294 D HA -0.117 4.524 4.640 0.001 0.000 0.197 294 D C 2.487 178.752 176.300 -0.059 0.000 0.987 294 D CA 1.062 55.015 54.000 -0.078 0.000 0.829 294 D CB -0.279 40.527 40.800 0.010 0.000 0.961 294 D HN 0.481 nan 8.370 nan 0.000 0.460 295 I N 1.018 121.590 120.570 0.003 0.000 2.252 295 I HA -0.223 3.948 4.170 0.001 0.000 0.245 295 I C 2.455 178.589 176.117 0.028 0.000 1.102 295 I CA 1.000 62.311 61.300 0.019 0.000 1.385 295 I CB -0.187 37.838 38.000 0.042 0.000 1.064 295 I HN -0.081 nan 8.210 nan 0.000 0.414 296 A N 1.586 124.451 122.820 0.074 0.000 1.902 296 A HA -0.261 4.059 4.320 0.001 0.000 0.217 296 A C 2.343 179.961 177.584 0.056 0.000 1.181 296 A CA 2.148 54.265 52.037 0.133 0.000 0.623 296 A CB -0.624 18.560 19.000 0.307 0.000 0.818 296 A HN 0.549 nan 8.150 nan 0.000 0.443 297 K N -0.288 120.093 120.400 -0.033 0.000 2.211 297 K HA -0.077 4.243 4.320 0.001 0.000 0.203 297 K C 1.729 178.282 176.600 -0.078 0.000 1.050 297 K CA 1.640 57.879 56.287 -0.081 0.000 0.945 297 K CB -0.165 32.215 32.500 -0.200 0.000 0.732 297 K HN 0.369 nan 8.250 nan 0.000 0.451 298 K N 0.411 120.777 120.400 -0.056 0.000 2.186 298 K HA -0.005 4.315 4.320 0.001 0.000 0.202 298 K C 2.023 178.607 176.600 -0.027 0.000 1.052 298 K CA 1.157 57.422 56.287 -0.036 0.000 0.965 298 K CB 0.223 32.709 32.500 -0.023 0.000 0.746 298 K HN 0.279 nan 8.250 nan 0.000 0.457 299 Q N -0.537 119.252 119.800 -0.019 0.000 2.384 299 Q HA 0.185 4.525 4.340 0.001 0.000 0.207 299 Q C 0.304 176.296 176.000 -0.013 0.000 0.904 299 Q CA 0.272 56.072 55.803 -0.006 0.000 0.933 299 Q CB 0.621 29.366 28.738 0.011 0.000 1.077 299 Q HN 0.219 nan 8.270 nan 0.000 0.522 300 M N -0.319 119.251 119.600 -0.050 0.000 2.662 300 M HA 0.268 4.748 4.480 0.001 0.000 0.310 300 M C 0.316 176.525 176.300 -0.151 0.000 1.204 300 M CA -0.375 54.876 55.300 -0.081 0.000 0.891 300 M CB 1.929 34.459 32.600 -0.116 0.000 1.732 300 M HN -0.120 nan 8.290 nan 0.000 0.467 301 T N -2.449 112.038 114.554 -0.112 0.000 3.134 301 T HA 0.568 4.918 4.350 0.001 0.000 0.260 301 T C 0.391 174.861 174.700 -0.384 0.000 1.027 301 T CA 0.047 62.066 62.100 -0.134 0.000 0.913 301 T CB -0.036 68.850 68.868 0.029 0.000 1.046 301 T HN 0.955 nan 8.240 nan 0.000 0.553 302 G N -0.036 108.306 108.800 -0.764 0.000 2.341 302 G HA2 0.506 4.466 3.960 0.001 0.000 0.299 302 G HA3 0.506 4.466 3.960 0.001 0.000 0.299 302 G C -2.380 171.697 174.900 -1.372 0.000 1.274 302 G CA -1.059 43.151 45.100 -1.485 0.000 0.853 302 G HN 0.208 nan 8.290 nan 0.000 0.493 303 Y N -0.572 119.362 120.300 -0.611 0.000 2.524 303 Y HA 0.628 5.179 4.550 0.000 0.000 0.347 303 Y C 0.961 176.854 175.900 -0.012 0.000 1.005 303 Y CA -0.202 57.813 58.100 -0.142 0.000 1.025 303 Y CB 2.094 40.546 38.460 -0.013 0.000 1.275 303 Y HN 0.887 nan 8.280 nan 0.000 0.460 304 G N 0.137 109.023 108.800 0.144 0.000 2.683 304 G HA2 0.339 4.299 3.960 0.001 0.000 0.260 304 G HA3 0.339 4.299 3.960 0.001 0.000 0.260 304 G C 0.318 175.252 174.900 0.057 0.000 1.238 304 G CA -0.104 44.960 45.100 -0.059 0.000 0.934 304 G HN 0.748 nan 8.290 nan 0.000 0.534 305 S N -1.744 114.027 115.700 0.118 0.000 2.664 305 S HA 0.284 4.755 4.470 0.001 0.000 0.245 305 S C 0.263 175.024 174.600 0.269 0.000 1.019 305 S CA -0.383 57.989 58.200 0.286 0.000 0.996 305 S CB 0.345 63.767 63.200 0.369 0.000 0.878 305 S HN 0.421 nan 8.310 nan 0.000 0.493 306 T N 3.420 117.987 114.554 0.022 0.000 2.771 306 T HA 0.715 5.065 4.350 0.001 0.000 0.281 306 T C -0.672 174.024 174.700 -0.006 0.000 0.982 306 T CA -0.482 61.514 62.100 -0.172 0.000 0.978 306 T CB 0.445 68.959 68.868 -0.589 0.000 0.930 306 T HN 0.521 nan 8.240 nan 0.000 0.447 307 F N 1.094 121.032 119.950 -0.019 0.000 2.877 307 F HA 0.789 5.317 4.527 0.001 0.000 0.319 307 F C -2.174 173.708 175.800 0.138 0.000 1.174 307 F CA -1.740 56.292 58.000 0.053 0.000 0.903 307 F CB 1.158 40.135 39.000 -0.039 0.000 1.357 307 F HN 0.514 nan 8.300 nan 0.000 0.472 308 L N 1.996 123.416 121.223 0.328 0.000 2.354 308 L HA 0.855 5.195 4.340 0.001 0.000 0.269 308 L C -1.577 175.511 176.870 0.364 0.000 1.005 308 L CA -0.929 53.997 54.840 0.143 0.000 0.819 308 L CB 2.145 44.260 42.059 0.094 0.000 1.311 308 L HN 0.795 nan 8.230 nan 0.000 0.423 309 F N 0.518 120.550 119.950 0.136 0.000 2.626 309 F HA 0.611 5.138 4.527 0.001 0.000 0.311 309 F C -0.938 174.924 175.800 0.105 0.000 1.088 309 F CA -0.906 57.187 58.000 0.155 0.000 0.949 309 F CB 1.346 40.455 39.000 0.182 0.000 1.322 309 F HN 0.475 nan 8.300 nan 0.000 0.461 310 E N 3.355 123.715 120.200 0.267 0.000 2.133 310 E HA 0.380 4.730 4.350 0.001 0.000 0.274 310 E C -0.806 175.916 176.600 0.204 0.000 0.930 310 E CA -0.880 55.611 56.400 0.152 0.000 0.770 310 E CB 0.993 30.771 29.700 0.131 0.000 1.104 310 E HN 0.604 nan 8.360 nan 0.000 0.403 311 M N 2.977 122.668 119.600 0.152 0.000 2.363 311 M HA 0.247 4.727 4.480 0.001 0.000 0.280 311 M C 0.882 177.245 176.300 0.105 0.000 1.182 311 M CA -0.112 55.278 55.300 0.149 0.000 0.974 311 M CB 0.270 32.944 32.600 0.123 0.000 1.452 311 M HN 0.458 nan 8.290 nan 0.000 0.507 312 K N 0.216 120.667 120.400 0.085 0.000 2.366 312 K HA 0.032 4.353 4.320 0.001 0.000 0.198 312 K C 0.257 176.897 176.600 0.066 0.000 1.044 312 K CA 0.434 56.761 56.287 0.066 0.000 0.973 312 K CB 0.181 32.710 32.500 0.048 0.000 0.767 312 K HN 0.783 nan 8.250 nan 0.000 0.475 313 S N -1.774 113.970 115.700 0.074 0.000 2.587 313 S HA 0.152 4.622 4.470 0.001 0.000 0.269 313 S C 0.208 174.883 174.600 0.125 0.000 1.154 313 S CA -1.007 57.252 58.200 0.098 0.000 0.824 313 S CB 0.234 63.476 63.200 0.070 0.000 1.118 313 S HN 0.109 nan 8.310 nan 0.000 0.462 314 F N 1.686 121.656 119.950 0.033 0.000 2.126 314 F HA -0.057 4.470 4.527 0.000 0.000 0.299 314 F C 2.042 177.830 175.800 -0.020 0.000 1.096 314 F CA 2.238 60.250 58.000 0.020 0.000 1.255 314 F CB -0.210 38.803 39.000 0.022 0.000 0.997 314 F HN 0.762 nan 8.300 nan 0.000 0.479 315 E N 0.774 120.852 120.200 -0.204 0.000 2.077 315 E HA -0.158 4.193 4.350 0.001 0.000 0.193 315 E C 2.306 178.769 176.600 -0.229 0.000 0.989 315 E CA 1.364 57.591 56.400 -0.287 0.000 0.800 315 E CB -0.640 29.013 29.700 -0.078 0.000 0.746 315 E HN 0.509 nan 8.360 nan 0.000 0.452 316 A N 0.848 123.597 122.820 -0.119 0.000 1.933 316 A HA -0.070 4.251 4.320 0.001 0.000 0.218 316 A C 2.345 179.886 177.584 -0.071 0.000 1.175 316 A CA 1.765 53.763 52.037 -0.066 0.000 0.628 316 A CB -0.789 18.207 19.000 -0.006 0.000 0.814 316 A HN 0.286 nan 8.150 nan 0.000 0.444 317 A N 0.220 122.975 122.820 -0.108 0.000 1.877 317 A HA -0.184 4.137 4.320 0.001 0.000 0.216 317 A C 2.162 179.633 177.584 -0.188 0.000 1.186 317 A CA 2.035 54.014 52.037 -0.097 0.000 0.620 317 A CB -0.488 18.485 19.000 -0.046 0.000 0.822 317 A HN 0.590 nan 8.150 nan 0.000 0.443 318 K N -0.059 120.096 120.400 -0.408 0.000 2.057 318 K HA -0.194 4.126 4.320 0.001 0.000 0.207 318 K C 2.130 178.648 176.600 -0.136 0.000 1.049 318 K CA 1.834 57.892 56.287 -0.382 0.000 0.931 318 K CB -0.247 31.866 32.500 -0.645 0.000 0.714 318 K HN 0.400 nan 8.250 nan 0.000 0.440 319 K N 0.571 120.919 120.400 -0.087 0.000 2.057 319 K HA -0.168 4.152 4.320 0.001 0.000 0.207 319 K C 2.280 178.979 176.600 0.166 0.000 1.049 319 K CA 1.279 57.608 56.287 0.069 0.000 0.931 319 K CB -0.169 32.314 32.500 -0.029 0.000 0.714 319 K HN 0.170 nan 8.250 nan 0.000 0.440 320 L N 1.155 122.419 121.223 0.068 0.000 1.976 320 L HA -0.157 4.183 4.340 0.001 0.000 0.209 320 L C 2.159 179.091 176.870 0.104 0.000 1.071 320 L CA 1.810 56.709 54.840 0.098 0.000 0.746 320 L CB -0.383 41.742 42.059 0.110 0.000 0.890 320 L HN 0.253 nan 8.230 nan 0.000 0.432 321 M N -0.852 118.779 119.600 0.051 0.000 2.202 321 M HA -0.222 4.258 4.480 0.001 0.000 0.262 321 M C 1.680 177.976 176.300 -0.006 0.000 1.063 321 M CA 1.781 57.095 55.300 0.023 0.000 1.097 321 M CB -0.369 32.222 32.600 -0.016 0.000 1.382 321 M HN 0.348 nan 8.290 nan 0.000 0.413 322 E N -1.478 118.703 120.200 -0.031 0.000 2.479 322 E HA -0.035 4.316 4.350 0.001 0.000 0.193 322 E C 0.072 176.440 176.600 -0.388 0.000 1.049 322 E CA 0.327 56.616 56.400 -0.184 0.000 0.870 322 E CB 0.168 29.727 29.700 -0.234 0.000 0.944 322 E HN 0.598 nan 8.360 nan 0.000 0.492 323 H N -0.478 118.592 119.070 0.001 0.000 2.575 323 H HA 0.272 4.829 4.556 0.001 0.000 0.256 323 H C -0.609 174.728 175.328 0.014 0.000 1.162 323 H CA -0.183 55.871 56.048 0.010 0.000 0.969 323 H CB 0.398 30.169 29.762 0.015 0.000 1.796 323 H HN -0.084 nan 8.280 nan 0.000 0.607 324 L N 0.344 121.603 121.223 0.059 0.000 2.322 324 L HA 0.355 4.695 4.340 0.001 0.000 0.279 324 L C 0.623 177.508 176.870 0.024 0.000 1.036 324 L CA -0.404 54.465 54.840 0.048 0.000 0.807 324 L CB 1.912 43.997 42.059 0.043 0.000 1.226 324 L HN 0.083 nan 8.230 nan 0.000 0.433 325 K N 0.846 121.260 120.400 0.023 0.000 2.399 325 K HA 0.127 4.447 4.320 0.001 0.000 0.196 325 K C 1.205 177.810 176.600 0.008 0.000 1.103 325 K CA 0.192 56.487 56.287 0.013 0.000 0.986 325 K CB 0.692 33.201 32.500 0.015 0.000 0.952 325 K HN 0.376 nan 8.250 nan 0.000 0.541 326 V N 0.396 120.316 119.914 0.009 0.000 2.521 326 V HA -0.010 4.110 4.120 0.001 0.000 0.239 326 V C 0.874 176.974 176.094 0.010 0.000 1.053 326 V CA 0.213 62.517 62.300 0.006 0.000 1.073 326 V CB -0.004 31.820 31.823 0.001 0.000 0.746 326 V HN 0.184 nan 8.190 nan 0.000 0.476 327 C N 1.782 121.091 119.300 0.016 0.000 2.657 327 C HA 0.377 4.837 4.460 0.001 0.000 0.420 327 C C 0.866 175.864 174.990 0.014 0.000 1.323 327 C CA -0.107 58.923 59.018 0.020 0.000 1.894 327 C CB -0.700 27.059 27.740 0.032 0.000 2.681 327 C HN 0.463 nan 8.230 nan 0.000 0.613 328 T N 3.601 118.162 114.554 0.011 0.000 2.794 328 T HA 0.361 4.712 4.350 0.001 0.000 0.280 328 T C -0.288 174.416 174.700 0.008 0.000 0.987 328 T CA -0.318 61.786 62.100 0.006 0.000 0.993 328 T CB 0.989 69.860 68.868 0.005 0.000 0.939 328 T HN 0.492 nan 8.240 nan 0.000 0.449 329 L N 4.267 125.493 121.223 0.005 0.000 2.407 329 L HA 0.610 4.950 4.340 0.001 0.000 0.282 329 L C -0.072 176.805 176.870 0.012 0.000 1.110 329 L CA 0.524 55.369 54.840 0.008 0.000 0.863 329 L CB -1.071 40.987 42.059 -0.001 0.000 1.207 329 L HN 0.873 nan 8.230 nan 0.000 0.454 330 A N 3.827 126.658 122.820 0.019 0.000 2.583 330 A HA 0.595 4.915 4.320 0.001 0.000 0.292 330 A C -0.770 176.832 177.584 0.029 0.000 1.045 330 A CA -0.207 51.843 52.037 0.022 0.000 0.672 330 A CB 0.548 19.556 19.000 0.014 0.000 1.283 330 A HN 0.970 nan 8.150 nan 0.000 0.419 331 V N -0.410 119.526 119.914 0.038 0.000 3.441 331 V HA 0.901 5.022 4.120 0.001 0.000 0.300 331 V C 0.638 176.759 176.094 0.045 0.000 1.062 331 V CA 0.555 62.888 62.300 0.054 0.000 1.064 331 V CB 0.806 32.671 31.823 0.070 0.000 1.197 331 V HN 2.883 nan 8.190 nan 0.000 0.451 332 S N -0.313 115.427 115.700 0.067 0.000 4.024 332 S HA 0.006 4.476 4.470 0.001 0.000 0.651 332 S C -0.969 173.623 174.600 -0.013 0.000 1.390 332 S CA 0.607 58.829 58.200 0.037 0.000 1.539 332 S CB -1.103 62.103 63.200 0.009 0.000 0.334 332 S HN 2.563 nan 8.310 nan 0.000 1.574 333 L N -1.507 119.662 121.223 -0.090 0.000 2.838 333 L HA 0.847 5.187 4.340 0.001 0.000 0.266 333 L C 0.885 177.493 176.870 -0.437 0.000 1.040 333 L CA 0.070 54.784 54.840 -0.210 0.000 0.906 333 L CB 0.900 42.851 42.059 -0.179 0.000 1.501 333 L HN 2.195 nan 8.230 nan 0.000 0.407 334 G N -0.802 107.557 108.800 -0.735 0.000 2.148 334 G HA2 -0.237 3.724 3.960 0.001 0.000 0.254 334 G HA3 -0.237 3.724 3.960 0.001 0.000 0.254 334 G C 0.211 174.761 174.900 -0.583 0.000 0.981 334 G CA 0.157 44.406 45.100 -1.418 0.000 0.670 334 G HN 0.959 nan 8.290 nan 0.000 0.528 335 C N 0.056 119.197 119.300 -0.265 0.000 2.443 335 C HA 0.574 5.035 4.460 0.001 0.000 0.369 335 C C 2.646 177.661 174.990 0.042 0.000 1.241 335 C CA 0.105 59.067 59.018 -0.093 0.000 2.413 335 C CB 0.757 28.456 27.740 -0.068 0.000 2.451 335 C HN 1.118 nan 8.230 nan 0.000 0.595 336 V N 1.342 121.239 119.914 -0.027 0.000 2.568 336 V HA -0.019 4.102 4.120 0.001 0.000 0.253 336 V C 0.784 176.882 176.094 0.007 0.000 1.072 336 V CA 1.887 64.167 62.300 -0.034 0.000 1.084 336 V CB -1.046 30.668 31.823 -0.182 0.000 0.676 336 V HN 0.927 nan 8.190 nan 0.000 0.469 337 D N -0.260 120.144 120.400 0.007 0.000 2.217 337 D HA 0.218 4.858 4.640 0.001 0.000 0.248 337 D C -0.380 175.937 176.300 0.029 0.000 1.008 337 D CA -0.459 53.549 54.000 0.014 0.000 0.914 337 D CB 1.532 42.333 40.800 0.003 0.000 1.182 337 D HN 0.135 nan 8.370 nan 0.000 0.451 338 T N 1.470 116.043 114.554 0.031 0.000 2.814 338 T HA 0.323 4.674 4.350 0.001 0.000 0.297 338 T C 0.298 175.007 174.700 0.014 0.000 0.956 338 T CA -0.299 61.822 62.100 0.034 0.000 1.123 338 T CB 0.142 69.034 68.868 0.040 0.000 0.902 338 T HN 0.174 nan 8.240 nan 0.000 0.528 339 L N 3.823 125.047 121.223 0.001 0.000 2.330 339 L HA 0.743 5.084 4.340 0.001 0.000 0.271 339 L C -0.284 176.584 176.870 -0.004 0.000 1.013 339 L CA -1.067 53.770 54.840 -0.005 0.000 0.816 339 L CB 1.769 43.817 42.059 -0.018 0.000 1.287 339 L HN 0.546 nan 8.230 nan 0.000 0.435 340 I N 1.433 122.006 120.570 0.006 0.000 2.722 340 I HA 0.378 4.548 4.170 0.001 0.000 0.295 340 I C -1.451 174.675 176.117 0.015 0.000 1.161 340 I CA -0.033 61.272 61.300 0.008 0.000 1.032 340 I CB 2.454 40.475 38.000 0.034 0.000 1.244 340 I HN 0.853 nan 8.210 nan 0.000 0.421 341 E N 4.880 125.087 120.200 0.011 0.000 2.454 341 E HA 0.373 4.723 4.350 0.001 0.000 0.279 341 E C -1.634 175.008 176.600 0.069 0.000 1.029 341 E CA -0.791 55.636 56.400 0.047 0.000 0.831 341 E CB 1.112 30.842 29.700 0.051 0.000 1.405 341 E HN 0.509 nan 8.360 nan 0.000 0.463 342 H N 1.234 120.303 119.070 -0.002 0.000 2.691 342 H HA 0.277 4.834 4.556 0.000 0.000 0.281 342 H C -2.027 173.317 175.328 0.026 0.000 1.121 342 H CA -2.325 53.728 56.048 0.009 0.000 1.254 342 H CB 1.349 31.149 29.762 0.063 0.000 1.390 342 H HN 0.302 nan 8.280 nan 0.000 0.491 343 P HA -0.159 nan 4.420 nan 0.000 0.216 343 P C 1.396 178.592 177.300 -0.174 0.000 1.153 343 P CA 1.846 64.863 63.100 -0.137 0.000 0.858 343 P CB 0.197 31.794 31.700 -0.173 0.000 0.789 344 A N 0.028 122.603 122.820 -0.409 0.000 1.908 344 A HA -0.199 4.121 4.320 0.001 0.000 0.218 344 A C 2.242 179.767 177.584 -0.099 0.000 1.181 344 A CA 2.609 54.494 52.037 -0.254 0.000 0.627 344 A CB -1.454 17.372 19.000 -0.290 0.000 0.818 344 A HN 0.376 nan 8.150 nan 0.000 0.445 345 S N -2.577 113.125 115.700 0.003 0.000 2.540 345 S HA 0.392 4.862 4.470 0.001 0.000 0.218 345 S C 1.233 175.892 174.600 0.097 0.000 0.977 345 S CA 0.477 58.757 58.200 0.133 0.000 0.918 345 S CB -0.029 63.342 63.200 0.286 0.000 0.806 345 S HN 0.474 nan 8.310 nan 0.000 0.496 346 M N 1.184 120.825 119.600 0.068 0.000 3.189 346 M HA 0.177 4.657 4.480 0.001 0.000 0.161 346 M C 2.343 178.652 176.300 0.014 0.000 1.808 346 M CA 0.901 56.231 55.300 0.051 0.000 1.610 346 M CB -0.649 31.999 32.600 0.080 0.000 0.903 346 M HN 0.259 nan 8.290 nan 0.000 0.577 347 T N -1.638 112.940 114.554 0.040 0.000 2.833 347 T HA -0.130 4.221 4.350 0.001 0.000 0.269 347 T C 1.179 175.811 174.700 -0.114 0.000 1.054 347 T CA 1.332 63.444 62.100 0.020 0.000 1.135 347 T CB -0.516 68.453 68.868 0.168 0.000 0.869 347 T HN 0.393 nan 8.240 nan 0.000 0.466 348 H N -0.247 118.755 119.070 -0.113 0.000 2.512 348 H HA 0.631 5.188 4.556 0.001 0.000 0.276 348 H C 1.703 176.967 175.328 -0.108 0.000 1.126 348 H CA 0.164 56.136 56.048 -0.127 0.000 1.060 348 H CB 0.510 30.203 29.762 -0.115 0.000 1.646 348 H HN 0.490 nan 8.280 nan 0.000 0.571 349 A N 0.522 123.315 122.820 -0.044 0.000 2.169 349 A HA 0.192 4.513 4.320 0.001 0.000 0.212 349 A C 2.169 179.709 177.584 -0.074 0.000 1.153 349 A CA 0.980 52.989 52.037 -0.047 0.000 0.756 349 A CB 0.017 18.999 19.000 -0.029 0.000 0.813 349 A HN 0.348 nan 8.150 nan 0.000 0.471 350 A N -0.683 122.066 122.820 -0.118 0.000 2.267 350 A HA 0.443 4.763 4.320 0.001 0.000 0.213 350 A C 0.666 178.169 177.584 -0.136 0.000 1.192 350 A CA 0.025 51.986 52.037 -0.128 0.000 0.851 350 A CB -0.135 18.776 19.000 -0.148 0.000 0.881 350 A HN 0.180 nan 8.150 nan 0.000 0.494 351 V N 3.442 123.272 119.914 -0.140 0.000 2.485 351 V HA 0.123 4.243 4.120 0.001 0.000 0.287 351 V C -2.039 174.014 176.094 -0.068 0.000 1.022 351 V CA -1.259 60.975 62.300 -0.110 0.000 1.067 351 V CB 0.323 32.105 31.823 -0.069 0.000 0.967 351 V HN 0.324 nan 8.190 nan 0.000 0.479 352 P HA 0.019 nan 4.420 nan 0.000 0.265 352 P C 0.833 178.112 177.300 -0.035 0.000 1.187 352 P CA 0.014 63.084 63.100 -0.051 0.000 0.766 352 P CB 0.688 32.360 31.700 -0.047 0.000 0.820 353 E N 2.648 122.828 120.200 -0.034 0.000 2.097 353 E HA -0.228 4.122 4.350 0.001 0.000 0.196 353 E C 1.630 178.219 176.600 -0.019 0.000 1.000 353 E CA 1.491 57.874 56.400 -0.027 0.000 0.804 353 E CB -0.646 29.037 29.700 -0.028 0.000 0.740 353 E HN 0.625 nan 8.360 nan 0.000 0.454 354 N N 1.004 119.694 118.700 -0.017 0.000 2.223 354 N HA -0.174 4.566 4.740 0.001 0.000 0.185 354 N C 1.958 177.464 175.510 -0.005 0.000 1.016 354 N CA 1.170 54.213 53.050 -0.011 0.000 0.863 354 N CB -0.463 38.017 38.487 -0.011 0.000 0.983 354 N HN 0.251 nan 8.380 nan 0.000 0.429 355 I N 0.322 120.889 120.570 -0.005 0.000 2.716 355 I HA -0.058 4.112 4.170 0.001 0.000 0.259 355 I C 2.698 178.822 176.117 0.011 0.000 1.172 355 I CA 0.471 61.774 61.300 0.005 0.000 1.478 355 I CB -0.183 37.820 38.000 0.004 0.000 1.104 355 I HN 0.068 nan 8.210 nan 0.000 0.439 356 M N 1.144 120.747 119.600 0.004 0.000 2.159 356 M HA -0.173 4.308 4.480 0.001 0.000 0.263 356 M C 2.414 178.711 176.300 -0.004 0.000 1.063 356 M CA 1.726 57.028 55.300 0.004 0.000 1.110 356 M CB -0.083 32.512 32.600 -0.008 0.000 1.374 356 M HN 0.058 nan 8.290 nan 0.000 0.411 357 R N -0.062 120.435 120.500 -0.005 0.000 2.075 357 R HA -0.011 4.329 4.340 0.001 0.000 0.226 357 R C 2.004 178.304 176.300 -0.000 0.000 1.114 357 R CA 1.205 57.302 56.100 -0.005 0.000 0.972 357 R CB -0.976 29.320 30.300 -0.006 0.000 0.869 357 R HN 0.394 nan 8.270 nan 0.000 0.437 358 K N 1.366 121.768 120.400 0.004 0.000 2.103 358 K HA -0.147 4.173 4.320 0.001 0.000 0.207 358 K C 2.260 178.866 176.600 0.010 0.000 1.048 358 K CA 1.588 57.880 56.287 0.009 0.000 0.930 358 K CB -0.017 32.491 32.500 0.013 0.000 0.716 358 K HN 0.281 nan 8.250 nan 0.000 0.444 359 Q N -1.096 118.709 119.800 0.009 0.000 2.297 359 Q HA -0.012 4.329 4.340 0.001 0.000 0.204 359 Q C 0.852 176.847 176.000 -0.008 0.000 0.962 359 Q CA 0.821 56.627 55.803 0.004 0.000 0.879 359 Q CB 0.460 29.202 28.738 0.007 0.000 0.947 359 Q HN 0.546 nan 8.270 nan 0.000 0.462 360 G N 1.138 109.933 108.800 -0.007 0.000 2.137 360 G HA2 -0.252 3.708 3.960 0.001 0.000 0.237 360 G HA3 -0.252 3.708 3.960 0.001 0.000 0.237 360 G C -0.055 174.833 174.900 -0.020 0.000 1.002 360 G CA -0.197 44.900 45.100 -0.006 0.000 0.702 360 G HN 0.268 nan 8.290 nan 0.000 0.515 361 I N 2.155 122.701 120.570 -0.040 0.000 2.325 361 I HA 0.502 4.673 4.170 0.001 0.000 0.291 361 I C 0.922 177.006 176.117 -0.054 0.000 1.019 361 I CA 0.199 61.458 61.300 -0.069 0.000 1.302 361 I CB 1.360 39.300 38.000 -0.100 0.000 1.401 361 I HN 0.317 nan 8.210 nan 0.000 0.485 362 T N 2.594 117.117 114.554 -0.052 0.000 2.916 362 T HA 0.453 4.803 4.350 0.001 0.000 0.292 362 T C -2.324 172.364 174.700 -0.019 0.000 1.064 362 T CA -1.978 60.108 62.100 -0.025 0.000 1.011 362 T CB 1.958 70.830 68.868 0.007 0.000 1.152 362 T HN 0.174 nan 8.240 nan 0.000 0.510 363 P HA 0.080 nan 4.420 nan 0.000 0.228 363 P C 0.656 178.183 177.300 0.379 0.000 1.151 363 P CA 0.659 63.883 63.100 0.206 0.000 0.770 363 P CB 0.014 31.779 31.700 0.108 0.000 0.786 364 E N -0.967 119.348 120.200 0.192 0.000 2.481 364 E HA 0.067 4.418 4.350 0.001 0.000 0.195 364 E C 0.446 177.102 176.600 0.093 0.000 1.047 364 E CA 0.172 56.672 56.400 0.165 0.000 0.867 364 E CB -0.347 29.420 29.700 0.111 0.000 0.858 364 E HN 0.284 nan 8.360 nan 0.000 0.513 365 L N 0.753 121.996 121.223 0.032 0.000 2.350 365 L HA 0.368 4.708 4.340 0.001 0.000 0.275 365 L C -0.346 176.432 176.870 -0.154 0.000 1.099 365 L CA -0.817 53.971 54.840 -0.088 0.000 0.808 365 L CB 1.159 43.158 42.059 -0.101 0.000 1.149 365 L HN -0.192 nan 8.230 nan 0.000 0.442 366 V N 3.214 122.883 119.914 -0.410 0.000 2.588 366 V HA 0.452 4.573 4.120 0.001 0.000 0.304 366 V C -0.161 175.568 176.094 -0.609 0.000 1.042 366 V CA -0.713 61.278 62.300 -0.515 0.000 0.877 366 V CB 2.071 33.419 31.823 -0.792 0.000 0.996 366 V HN 0.697 nan 8.190 nan 0.000 0.425 367 R N 3.899 124.219 120.500 -0.301 0.000 2.393 367 R HA 0.692 5.032 4.340 0.001 0.000 0.310 367 R C -1.284 174.914 176.300 -0.170 0.000 0.968 367 R CA -0.517 55.458 56.100 -0.208 0.000 0.867 367 R CB 1.474 31.734 30.300 -0.067 0.000 1.124 367 R HN 0.788 nan 8.270 nan 0.000 0.450 368 I N 2.236 122.665 120.570 -0.235 0.000 2.474 368 I HA 0.233 4.403 4.170 0.001 0.000 0.294 368 I C -0.892 175.077 176.117 -0.246 0.000 1.005 368 I CA -0.328 60.856 61.300 -0.194 0.000 1.113 368 I CB 2.102 40.027 38.000 -0.125 0.000 1.289 368 I HN 0.550 nan 8.210 nan 0.000 0.436 369 S N 6.802 122.432 115.700 -0.117 0.000 2.532 369 S HA 0.429 4.899 4.470 0.001 0.000 0.318 369 S C -0.712 173.892 174.600 0.007 0.000 1.083 369 S CA -0.568 57.579 58.200 -0.088 0.000 1.131 369 S CB 0.422 63.552 63.200 -0.116 0.000 0.973 369 S HN 0.404 nan 8.310 nan 0.000 0.468 370 V N 5.557 125.532 119.914 0.102 0.000 2.508 370 V HA 0.453 4.573 4.120 0.001 0.000 0.281 370 V C 1.452 177.722 176.094 0.293 0.000 1.041 370 V CA 0.175 62.587 62.300 0.186 0.000 1.016 370 V CB 0.750 32.735 31.823 0.271 0.000 0.984 370 V HN 0.900 nan 8.190 nan 0.000 0.478 371 G N 3.699 112.624 108.800 0.209 0.000 2.531 371 G HA2 0.454 4.414 3.960 0.001 0.000 0.253 371 G HA3 0.454 4.414 3.960 0.001 0.000 0.253 371 G C 0.580 175.510 174.900 0.050 0.000 1.439 371 G CA -0.253 44.979 45.100 0.220 0.000 1.056 371 G HN 0.906 nan 8.290 nan 0.000 0.555 372 I N -2.075 118.439 120.570 -0.094 0.000 3.941 372 I HA 0.401 4.571 4.170 0.001 0.000 0.335 372 I C -0.133 175.943 176.117 -0.068 0.000 1.402 372 I CA -0.333 60.872 61.300 -0.158 0.000 1.112 372 I CB 0.007 37.847 38.000 -0.267 0.000 1.043 372 I HN 0.114 nan 8.210 nan 0.000 0.395 373 E N 2.328 122.510 120.200 -0.030 0.000 2.461 373 E HA -0.057 4.293 4.350 0.001 0.000 0.263 373 E C 0.030 176.620 176.600 -0.016 0.000 1.143 373 E CA 0.116 56.505 56.400 -0.018 0.000 0.994 373 E CB 0.174 29.870 29.700 -0.006 0.000 0.973 373 E HN 0.412 nan 8.360 nan 0.000 0.457 374 N N 0.350 119.040 118.700 -0.016 0.000 2.411 374 N HA -0.108 4.633 4.740 0.001 0.000 0.261 374 N C 0.679 176.177 175.510 -0.020 0.000 1.248 374 N CA 0.045 53.085 53.050 -0.017 0.000 0.885 374 N CB 0.664 39.140 38.487 -0.018 0.000 1.062 374 N HN 0.338 nan 8.380 nan 0.000 0.471 375 V N 3.258 123.161 119.914 -0.017 0.000 2.515 375 V HA -0.184 3.936 4.120 0.001 0.000 0.250 375 V C 1.057 177.118 176.094 -0.055 0.000 1.058 375 V CA 1.921 64.208 62.300 -0.020 0.000 1.064 375 V CB -0.469 31.350 31.823 -0.006 0.000 0.675 375 V HN 0.780 nan 8.190 nan 0.000 0.461 376 D N 0.007 120.373 120.400 -0.056 0.000 2.178 376 D HA -0.144 4.496 4.640 0.001 0.000 0.201 376 D C 1.814 178.062 176.300 -0.088 0.000 0.980 376 D CA 1.467 55.418 54.000 -0.081 0.000 0.842 376 D CB -0.264 40.502 40.800 -0.057 0.000 0.948 376 D HN 0.512 nan 8.370 nan 0.000 0.472 377 D N 0.356 120.720 120.400 -0.059 0.000 2.144 377 D HA -0.047 4.593 4.640 0.001 0.000 0.200 377 D C 2.330 178.594 176.300 -0.061 0.000 0.978 377 D CA 0.336 54.305 54.000 -0.051 0.000 0.833 377 D CB -0.118 40.664 40.800 -0.030 0.000 0.961 377 D HN 0.279 nan 8.370 nan 0.000 0.470 378 I N 0.638 121.174 120.570 -0.058 0.000 2.202 378 I HA -0.204 3.966 4.170 0.001 0.000 0.242 378 I C 2.408 178.455 176.117 -0.117 0.000 1.091 378 I CA 0.711 61.980 61.300 -0.052 0.000 1.368 378 I CB -0.121 37.869 38.000 -0.016 0.000 1.058 378 I HN -0.083 nan 8.210 nan 0.000 0.410 379 I N 0.794 121.244 120.570 -0.201 0.000 2.226 379 I HA -0.302 3.868 4.170 0.001 0.000 0.245 379 I C 2.754 178.621 176.117 -0.417 0.000 1.100 379 I CA 1.413 62.445 61.300 -0.447 0.000 1.374 379 I CB -0.432 37.210 38.000 -0.596 0.000 1.057 379 I HN 0.196 nan 8.210 nan 0.000 0.413 380 A N 0.129 122.804 122.820 -0.241 0.000 1.933 380 A HA -0.285 4.035 4.320 0.001 0.000 0.218 380 A C 1.976 179.507 177.584 -0.087 0.000 1.175 380 A CA 2.207 54.154 52.037 -0.151 0.000 0.628 380 A CB -0.640 18.307 19.000 -0.089 0.000 0.814 380 A HN 0.437 nan 8.150 nan 0.000 0.444 381 D N -0.025 120.333 120.400 -0.070 0.000 2.084 381 D HA -0.126 4.514 4.640 0.001 0.000 0.194 381 D C 1.849 178.144 176.300 -0.008 0.000 0.990 381 D CA 1.377 55.362 54.000 -0.024 0.000 0.826 381 D CB -0.240 40.552 40.800 -0.014 0.000 0.971 381 D HN 0.404 nan 8.370 nan 0.000 0.453 382 L N 0.072 121.277 121.223 -0.029 0.000 2.046 382 L HA -0.158 4.183 4.340 0.001 0.000 0.208 382 L C 2.610 179.514 176.870 0.056 0.000 1.077 382 L CA 1.278 56.133 54.840 0.025 0.000 0.747 382 L CB -0.469 41.625 42.059 0.058 0.000 0.896 382 L HN 0.063 nan 8.230 nan 0.000 0.432 383 K N 0.350 120.772 120.400 0.037 0.000 2.057 383 K HA -0.264 4.056 4.320 0.001 0.000 0.207 383 K C 2.213 178.872 176.600 0.099 0.000 1.049 383 K CA 1.880 58.258 56.287 0.151 0.000 0.931 383 K CB 0.025 32.589 32.500 0.107 0.000 0.714 383 K HN 0.395 nan 8.250 nan 0.000 0.440 384 Q N -0.047 119.785 119.800 0.053 0.000 2.119 384 Q HA -0.043 4.298 4.340 0.001 0.000 0.201 384 Q C 1.839 177.872 176.000 0.055 0.000 0.972 384 Q CA 1.602 57.438 55.803 0.055 0.000 0.847 384 Q CB -0.488 28.274 28.738 0.040 0.000 0.903 384 Q HN 0.284 nan 8.270 nan 0.000 0.433 385 A N 1.142 123.994 122.820 0.054 0.000 1.898 385 A HA -0.023 4.297 4.320 0.001 0.000 0.216 385 A C 2.170 179.770 177.584 0.026 0.000 1.181 385 A CA 1.256 53.326 52.037 0.055 0.000 0.620 385 A CB -0.724 18.329 19.000 0.090 0.000 0.819 385 A HN 0.400 nan 8.150 nan 0.000 0.442 386 L N -0.811 120.420 121.223 0.013 0.000 2.201 386 L HA -0.115 4.225 4.340 0.001 0.000 0.212 386 L C 1.821 178.725 176.870 0.057 0.000 1.105 386 L CA 1.100 55.928 54.840 -0.020 0.000 0.775 386 L CB -0.322 41.591 42.059 -0.243 0.000 0.913 386 L HN 0.431 nan 8.230 nan 0.000 0.440 387 E N -0.087 120.164 120.200 0.085 0.000 2.444 387 E HA 0.143 4.494 4.350 0.001 0.000 0.191 387 E C 0.234 176.879 176.600 0.075 0.000 1.041 387 E CA -0.323 56.140 56.400 0.105 0.000 0.883 387 E CB 0.324 30.101 29.700 0.129 0.000 1.024 387 E HN 0.377 nan 8.360 nan 0.000 0.470 388 L N 1.796 123.043 121.223 0.039 0.000 2.483 388 L HA -0.013 4.328 4.340 0.001 0.000 0.276 388 L C 1.007 177.922 176.870 0.076 0.000 1.213 388 L CA -0.192 54.671 54.840 0.037 0.000 0.843 388 L CB 0.296 42.313 42.059 -0.069 0.000 1.107 388 L HN 0.342 nan 8.230 nan 0.000 0.487 389 W N 0.000 121.270 121.300 -0.050 0.000 2.388 389 W HA 0.000 4.660 4.660 0.000 0.000 0.303 389 W CA 0.000 57.321 57.345 -0.040 0.000 1.226 389 W CB 0.000 29.440 29.460 -0.033 0.000 1.126 389 W HN 0.000 nan 8.180 nan 0.000 0.535