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 1anw_1_A DATA FIRST_RESID 2 DATA SEQUENCE AQVLRGTVTD FPGFDERADA ETLRKAMKGL GTDEESILTL LTSRSNAQRQ DATA SEQUENCE EISAAFKTLF GRDLLDDLKS ELTGKFEKLI VALMKPSRLY DAYELKHALK DATA SEQUENCE GAGTNEKVLT EIIASRTPEE LRAIKQVYEE EYGSSLEDDV VGDTSGYYQR DATA SEQUENCE MLVVLLQANR DPDAGIDEAQ VEQDAQALFQ AGELKWGTDE EKFITIFGTR DATA SEQUENCE SVSHLRKVFD KYMTISGFQI EETIDRETSG NLEQLLLAVV KSIRSIPAYL DATA SEQUENCE AETLYYAMKG AGTDDHTLIR VMVSRSEIDL FNIRKEFRKN FATSLYSMIK DATA SEQUENCE GDTSGDYKKA LLLLCGEDD 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.612 177.584 0.046 0.000 1.274 2 A CA 0.000 52.061 52.037 0.039 0.000 0.836 2 A CB 0.000 19.026 19.000 0.044 0.000 0.831 3 Q N 0.102 119.938 119.800 0.060 0.000 2.349 3 Q HA 0.336 4.711 4.340 0.058 0.000 0.287 3 Q C 0.326 176.368 176.000 0.070 0.000 1.044 3 Q CA 0.538 56.386 55.803 0.076 0.000 0.918 3 Q CB 0.780 29.587 28.738 0.115 0.000 1.242 3 Q HN 1.269 nan 8.270 nan 0.000 0.405 4 V N 2.587 122.533 119.914 0.054 0.000 2.775 4 V HA 0.177 4.332 4.120 0.058 0.000 0.299 4 V C -0.378 175.754 176.094 0.063 0.000 1.062 4 V CA -0.734 61.590 62.300 0.040 0.000 1.063 4 V CB 0.830 32.661 31.823 0.013 0.000 0.994 4 V HN 0.564 nan 8.190 nan 0.000 0.483 5 L N 6.582 127.844 121.223 0.065 0.000 2.385 5 L HA 0.548 4.923 4.340 0.058 0.000 0.281 5 L C 0.348 177.255 176.870 0.062 0.000 1.106 5 L CA 0.784 55.673 54.840 0.082 0.000 0.856 5 L CB 0.027 42.128 42.059 0.070 0.000 1.186 5 L HN 0.938 nan 8.230 nan 0.000 0.453 6 R N 2.086 122.639 120.500 0.089 0.000 2.707 6 R HA 0.770 5.145 4.340 0.058 0.000 0.272 6 R C 0.061 176.426 176.300 0.109 0.000 1.011 6 R CA -0.635 55.495 56.100 0.051 0.000 0.893 6 R CB 0.623 30.895 30.300 -0.047 0.000 1.233 6 R HN 0.508 nan 8.270 nan 0.000 0.464 7 G N -0.627 108.217 108.800 0.074 0.000 2.508 7 G HA2 0.321 4.316 3.960 0.058 0.000 0.278 7 G HA3 0.321 4.316 3.960 0.058 0.000 0.278 7 G C 0.243 175.203 174.900 0.099 0.000 1.389 7 G CA 0.028 45.180 45.100 0.088 0.000 1.050 7 G HN 0.676 nan 8.290 nan 0.000 0.522 8 T N -3.608 110.998 114.554 0.087 0.000 3.010 8 T HA 0.321 4.706 4.350 0.058 0.000 0.257 8 T C 0.299 175.031 174.700 0.052 0.000 1.020 8 T CA -0.084 62.071 62.100 0.091 0.000 0.938 8 T CB 0.302 69.234 68.868 0.106 0.000 1.049 8 T HN 0.218 nan 8.240 nan 0.000 0.522 9 V N 3.057 122.992 119.914 0.035 0.000 2.513 9 V HA 0.713 4.868 4.120 0.058 0.000 0.299 9 V C 0.028 176.129 176.094 0.011 0.000 1.035 9 V CA -0.498 61.815 62.300 0.022 0.000 0.889 9 V CB 1.598 33.428 31.823 0.010 0.000 0.988 9 V HN 0.691 nan 8.190 nan 0.000 0.440 10 T N 0.207 114.768 114.554 0.012 0.000 2.841 10 T HA 0.485 4.870 4.350 0.058 0.000 0.296 10 T C -0.968 173.736 174.700 0.005 0.000 1.166 10 T CA -1.071 61.028 62.100 -0.001 0.000 1.007 10 T CB 1.392 70.257 68.868 -0.006 0.000 1.253 10 T HN 0.514 nan 8.240 nan 0.000 0.511 11 D N 0.519 120.911 120.400 -0.013 0.000 2.472 11 D HA 0.285 4.959 4.640 0.058 0.000 0.237 11 D C -0.734 175.585 176.300 0.033 0.000 1.141 11 D CA 0.162 54.152 54.000 -0.017 0.000 0.875 11 D CB 0.199 40.976 40.800 -0.039 0.000 1.192 11 D HN 0.440 nan 8.370 nan 0.000 0.450 12 F N 3.907 123.813 119.950 -0.073 0.000 2.438 12 F HA 0.303 4.863 4.527 0.055 0.000 0.356 12 F C -2.097 173.736 175.800 0.055 0.000 1.099 12 F CA -2.427 55.576 58.000 0.005 0.000 1.185 12 F CB 0.680 39.702 39.000 0.037 0.000 1.115 12 F HN 0.196 nan 8.300 nan 0.000 0.526 13 P HA 0.285 nan 4.420 nan 0.000 0.286 13 P C -0.110 176.967 177.300 -0.371 0.000 1.269 13 P CA 0.008 62.896 63.100 -0.354 0.000 0.787 13 P CB 1.325 32.841 31.700 -0.307 0.000 0.920 14 G N 2.578 111.355 108.800 -0.039 0.000 2.256 14 G HA2 -0.259 3.736 3.960 0.058 0.000 0.272 14 G HA3 -0.259 3.736 3.960 0.058 0.000 0.272 14 G C -0.425 174.652 174.900 0.295 0.000 1.076 14 G CA -0.423 44.717 45.100 0.068 0.000 0.882 14 G HN 0.576 nan 8.290 nan 0.000 0.497 15 F N 1.254 121.342 119.950 0.231 0.000 2.427 15 F HA 0.612 5.174 4.527 0.059 0.000 0.352 15 F C -0.073 175.824 175.800 0.162 0.000 1.100 15 F CA -1.479 56.717 58.000 0.326 0.000 1.191 15 F CB 1.468 40.633 39.000 0.275 0.000 1.128 15 F HN 0.079 nan 8.300 nan 0.000 0.533 16 D N 4.828 124.887 120.400 -0.568 0.000 2.469 16 D HA 0.175 4.850 4.640 0.058 0.000 0.251 16 D C 0.311 176.094 176.300 -0.861 0.000 1.173 16 D CA -0.398 53.243 54.000 -0.599 0.000 0.882 16 D CB 1.216 41.886 40.800 -0.216 0.000 1.129 16 D HN 0.596 nan 8.370 nan 0.000 0.549 17 E N 2.657 122.259 120.200 -0.997 0.000 2.338 17 E HA -0.070 4.315 4.350 0.058 0.000 0.197 17 E C 1.486 177.977 176.600 -0.182 0.000 1.007 17 E CA 0.860 56.965 56.400 -0.492 0.000 0.849 17 E CB -0.031 29.585 29.700 -0.140 0.000 0.774 17 E HN 0.441 nan 8.360 nan 0.000 0.506 18 R N 0.492 120.883 120.500 -0.180 0.000 2.090 18 R HA 0.279 4.654 4.340 0.058 0.000 0.219 18 R C 2.273 178.538 176.300 -0.059 0.000 1.100 18 R CA 0.919 56.958 56.100 -0.102 0.000 0.991 18 R CB -0.380 29.853 30.300 -0.112 0.000 0.893 18 R HN 0.249 nan 8.270 nan 0.000 0.443 19 A N 2.089 124.860 122.820 -0.082 0.000 1.877 19 A HA -0.199 4.156 4.320 0.058 0.000 0.216 19 A C 1.558 179.144 177.584 0.004 0.000 1.186 19 A CA 1.816 53.833 52.037 -0.034 0.000 0.620 19 A CB -0.416 18.556 19.000 -0.046 0.000 0.822 19 A HN 0.127 nan 8.150 nan 0.000 0.443 20 D N 0.105 120.496 120.400 -0.016 0.000 2.104 20 D HA -0.095 4.580 4.640 0.058 0.000 0.194 20 D C 2.270 178.652 176.300 0.137 0.000 0.994 20 D CA 1.716 55.748 54.000 0.052 0.000 0.830 20 D CB -0.543 40.311 40.800 0.090 0.000 0.959 20 D HN 0.409 nan 8.370 nan 0.000 0.452 21 A N 1.154 124.081 122.820 0.178 0.000 1.940 21 A HA -0.222 4.133 4.320 0.058 0.000 0.219 21 A C 1.986 179.801 177.584 0.384 0.000 1.176 21 A CA 1.565 53.816 52.037 0.357 0.000 0.631 21 A CB -0.450 18.721 19.000 0.284 0.000 0.814 21 A HN 0.243 nan 8.150 nan 0.000 0.446 22 E N -0.906 119.445 120.200 0.252 0.000 2.216 22 E HA -0.085 4.299 4.350 0.058 0.000 0.192 22 E C 1.940 178.618 176.600 0.130 0.000 0.988 22 E CA 1.320 57.861 56.400 0.236 0.000 0.834 22 E CB -0.393 29.410 29.700 0.172 0.000 0.772 22 E HN 0.596 nan 8.360 nan 0.000 0.479 23 T N 1.893 116.511 114.554 0.108 0.000 2.737 23 T HA -0.109 4.276 4.350 0.058 0.000 0.265 23 T C 1.850 176.597 174.700 0.078 0.000 1.038 23 T CA 0.622 62.764 62.100 0.069 0.000 1.144 23 T CB -0.132 68.764 68.868 0.046 0.000 0.866 23 T HN -0.020 nan 8.240 nan 0.000 0.434 24 L N 1.145 122.445 121.223 0.128 0.000 2.017 24 L HA 0.015 4.390 4.340 0.058 0.000 0.208 24 L C 2.569 179.537 176.870 0.163 0.000 1.073 24 L CA 1.592 56.520 54.840 0.145 0.000 0.745 24 L CB -0.884 41.280 42.059 0.175 0.000 0.894 24 L HN 0.089 nan 8.230 nan 0.000 0.432 25 R N 0.044 120.642 120.500 0.163 0.000 2.073 25 R HA -0.172 4.203 4.340 0.058 0.000 0.234 25 R C 2.328 178.569 176.300 -0.098 0.000 1.134 25 R CA 1.695 57.736 56.100 -0.098 0.000 0.952 25 R CB -0.405 29.466 30.300 -0.715 0.000 0.850 25 R HN 0.230 nan 8.270 nan 0.000 0.433 26 K N -0.574 119.795 120.400 -0.051 0.000 2.103 26 K HA -0.093 4.261 4.320 0.058 0.000 0.207 26 K C 1.686 178.280 176.600 -0.010 0.000 1.048 26 K CA 1.479 57.747 56.287 -0.031 0.000 0.930 26 K CB -0.197 32.302 32.500 -0.003 0.000 0.716 26 K HN 0.300 nan 8.250 nan 0.000 0.444 27 A N 0.191 123.019 122.820 0.012 0.000 2.119 27 A HA -0.058 4.297 4.320 0.058 0.000 0.217 27 A C 1.760 179.354 177.584 0.017 0.000 1.153 27 A CA 1.105 53.154 52.037 0.020 0.000 0.692 27 A CB -0.139 18.881 19.000 0.033 0.000 0.799 27 A HN 0.305 nan 8.150 nan 0.000 0.458 28 M N -1.654 117.952 119.600 0.011 0.000 2.564 28 M HA 0.154 4.668 4.480 0.058 0.000 0.254 28 M C 0.650 176.944 176.300 -0.010 0.000 1.299 28 M CA -0.067 55.238 55.300 0.008 0.000 1.143 28 M CB 0.138 32.751 32.600 0.022 0.000 1.427 28 M HN 0.134 nan 8.290 nan 0.000 0.538 29 K N 2.463 122.841 120.400 -0.036 0.000 2.511 29 K HA 0.274 4.629 4.320 0.058 0.000 0.280 29 K C 0.321 176.902 176.600 -0.032 0.000 1.008 29 K CA 1.485 57.739 56.287 -0.055 0.000 1.050 29 K CB -0.299 32.146 32.500 -0.092 0.000 0.889 29 K HN 0.388 nan 8.250 nan 0.000 0.484 30 G N 2.337 111.122 108.800 -0.026 0.000 2.796 30 G HA2 -0.227 3.768 3.960 0.058 0.000 0.571 30 G HA3 -0.227 3.768 3.960 0.058 0.000 0.571 30 G C -0.791 174.104 174.900 -0.009 0.000 1.370 30 G CA -0.429 44.661 45.100 -0.016 0.000 0.856 30 G HN 0.682 nan 8.290 nan 0.000 0.538 31 L N 1.525 122.744 121.223 -0.007 0.000 2.490 31 L HA 0.455 4.830 4.340 0.058 0.000 0.274 31 L C 1.500 178.369 176.870 -0.001 0.000 1.201 31 L CA 1.373 56.211 54.840 -0.003 0.000 0.869 31 L CB 0.074 42.131 42.059 -0.003 0.000 1.123 31 L HN 2.427 nan 8.230 nan 0.000 0.484 32 G N 2.748 111.550 108.800 0.002 0.000 2.756 32 G HA2 -0.116 3.879 3.960 0.058 0.000 0.678 32 G HA3 -0.116 3.879 3.960 0.058 0.000 0.678 32 G C -0.655 174.250 174.900 0.009 0.000 1.349 32 G CA -0.524 44.579 45.100 0.005 0.000 0.847 32 G HN 0.673 nan 8.290 nan 0.000 0.548 33 T N -0.176 114.387 114.554 0.014 0.000 2.923 33 T HA 0.538 4.923 4.350 0.058 0.000 0.311 33 T C -1.416 173.297 174.700 0.022 0.000 1.183 33 T CA -0.449 61.665 62.100 0.024 0.000 1.020 33 T CB 2.200 71.095 68.868 0.045 0.000 1.165 33 T HN 0.743 nan 8.240 nan 0.000 0.482 34 D N 1.347 121.763 120.400 0.027 0.000 2.505 34 D HA 0.320 4.994 4.640 0.058 0.000 0.242 34 D C 0.698 177.025 176.300 0.044 0.000 1.136 34 D CA -0.471 53.543 54.000 0.023 0.000 0.954 34 D CB 0.858 41.669 40.800 0.019 0.000 1.002 34 D HN 0.442 nan 8.370 nan 0.000 0.512 35 E N 1.053 121.277 120.200 0.040 0.000 2.204 35 E HA -0.123 4.262 4.350 0.058 0.000 0.194 35 E C 1.373 178.003 176.600 0.051 0.000 0.989 35 E CA 0.819 57.266 56.400 0.077 0.000 0.824 35 E CB 0.268 29.957 29.700 -0.019 0.000 0.756 35 E HN 0.378 nan 8.360 nan 0.000 0.477 36 E N -0.009 120.192 120.200 0.001 0.000 2.106 36 E HA -0.084 4.301 4.350 0.058 0.000 0.192 36 E C 1.912 178.530 176.600 0.030 0.000 0.984 36 E CA 1.117 57.517 56.400 0.001 0.000 0.806 36 E CB -0.046 29.646 29.700 -0.014 0.000 0.750 36 E HN 0.058 nan 8.360 nan 0.000 0.458 37 S N 0.027 115.747 115.700 0.034 0.000 2.368 37 S HA -0.120 4.385 4.470 0.058 0.000 0.225 37 S C 1.958 176.584 174.600 0.045 0.000 1.030 37 S CA 0.959 59.178 58.200 0.032 0.000 0.999 37 S CB -0.236 62.982 63.200 0.030 0.000 0.844 37 S HN 0.222 nan 8.310 nan 0.000 0.459 38 I N 2.206 122.819 120.570 0.071 0.000 2.142 38 I HA -0.175 4.029 4.170 0.058 0.000 0.240 38 I C 2.470 178.643 176.117 0.093 0.000 1.078 38 I CA 1.158 62.505 61.300 0.078 0.000 1.343 38 I CB -0.530 37.536 38.000 0.109 0.000 1.046 38 I HN 0.305 nan 8.210 nan 0.000 0.405 39 L N -0.195 121.131 121.223 0.171 0.000 2.093 39 L HA -0.132 4.243 4.340 0.058 0.000 0.208 39 L C 2.355 179.276 176.870 0.085 0.000 1.085 39 L CA 1.900 56.852 54.840 0.187 0.000 0.755 39 L CB -1.001 41.248 42.059 0.316 0.000 0.904 39 L HN 0.183 nan 8.230 nan 0.000 0.435 40 T N 0.969 115.556 114.554 0.054 0.000 2.904 40 T HA -0.100 4.285 4.350 0.058 0.000 0.267 40 T C 1.918 176.617 174.700 -0.001 0.000 1.059 40 T CA 1.624 63.739 62.100 0.026 0.000 1.137 40 T CB -0.105 68.775 68.868 0.018 0.000 0.879 40 T HN 0.377 nan 8.240 nan 0.000 0.467 41 L N 0.507 121.724 121.223 -0.010 0.000 2.022 41 L HA 0.096 4.471 4.340 0.058 0.000 0.204 41 L C 2.256 179.099 176.870 -0.044 0.000 1.076 41 L CA 1.109 55.920 54.840 -0.049 0.000 0.749 41 L CB -0.307 41.733 42.059 -0.032 0.000 0.903 41 L HN 0.190 nan 8.230 nan 0.000 0.439 42 L N -0.557 120.653 121.223 -0.022 0.000 2.081 42 L HA -0.253 4.121 4.340 0.058 0.000 0.212 42 L C 2.482 179.335 176.870 -0.027 0.000 1.080 42 L CA 1.815 56.636 54.840 -0.031 0.000 0.754 42 L CB -0.979 41.057 42.059 -0.039 0.000 0.893 42 L HN 0.353 nan 8.230 nan 0.000 0.433 43 T N -0.860 113.690 114.554 -0.007 0.000 2.962 43 T HA -0.070 4.315 4.350 0.058 0.000 0.270 43 T C 1.453 176.157 174.700 0.008 0.000 1.088 43 T CA 1.354 63.456 62.100 0.003 0.000 1.127 43 T CB -0.069 68.814 68.868 0.025 0.000 0.883 43 T HN 0.478 nan 8.240 nan 0.000 0.493 44 S N 0.255 115.956 115.700 0.001 0.000 2.711 44 S HA 0.543 5.048 4.470 0.058 0.000 0.247 44 S C -0.027 174.597 174.600 0.040 0.000 1.079 44 S CA -0.835 57.388 58.200 0.038 0.000 1.050 44 S CB 0.492 63.726 63.200 0.056 0.000 0.885 44 S HN -0.028 nan 8.310 nan 0.000 0.498 45 R N 1.893 122.384 120.500 -0.015 0.000 2.750 45 R HA 0.668 5.043 4.340 0.058 0.000 0.281 45 R C -0.101 176.157 176.300 -0.071 0.000 0.972 45 R CA -0.622 55.441 56.100 -0.062 0.000 0.912 45 R CB 1.767 32.004 30.300 -0.105 0.000 1.187 45 R HN 0.429 nan 8.270 nan 0.000 0.464 46 S N 0.290 115.924 115.700 -0.111 0.000 2.669 46 S HA 0.180 4.685 4.470 0.058 0.000 0.270 46 S C 0.937 175.474 174.600 -0.105 0.000 1.225 46 S CA -0.566 57.580 58.200 -0.090 0.000 0.991 46 S CB 1.062 64.210 63.200 -0.087 0.000 0.987 46 S HN 0.639 nan 8.310 nan 0.000 0.552 47 N N 0.933 119.587 118.700 -0.077 0.000 2.094 47 N HA -0.195 4.580 4.740 0.058 0.000 0.191 47 N C 1.841 177.308 175.510 -0.070 0.000 1.023 47 N CA 1.627 54.635 53.050 -0.071 0.000 0.857 47 N CB -0.675 37.778 38.487 -0.056 0.000 1.013 47 N HN 0.798 nan 8.380 nan 0.000 0.426 48 A N 1.059 123.834 122.820 -0.074 0.000 1.902 48 A HA -0.162 4.193 4.320 0.058 0.000 0.217 48 A C 2.179 179.700 177.584 -0.104 0.000 1.181 48 A CA 1.249 53.247 52.037 -0.066 0.000 0.623 48 A CB -0.548 18.417 19.000 -0.058 0.000 0.818 48 A HN 0.489 nan 8.150 nan 0.000 0.443 49 Q N -0.670 118.999 119.800 -0.219 0.000 2.079 49 Q HA -0.140 4.234 4.340 0.058 0.000 0.200 49 Q C 2.264 178.168 176.000 -0.161 0.000 0.974 49 Q CA 1.116 56.663 55.803 -0.426 0.000 0.840 49 Q CB -0.263 27.959 28.738 -0.862 0.000 0.898 49 Q HN 0.544 nan 8.270 nan 0.000 0.430 50 R N 0.735 121.169 120.500 -0.110 0.000 2.117 50 R HA -0.157 4.218 4.340 0.058 0.000 0.243 50 R C 2.077 178.379 176.300 0.003 0.000 1.143 50 R CA 1.134 57.212 56.100 -0.037 0.000 0.968 50 R CB -0.335 29.930 30.300 -0.059 0.000 0.863 50 R HN 0.387 nan 8.270 nan 0.000 0.444 51 Q N 0.686 120.483 119.800 -0.005 0.000 2.167 51 Q HA -0.097 4.278 4.340 0.058 0.000 0.202 51 Q C 1.865 177.902 176.000 0.061 0.000 0.970 51 Q CA 1.181 56.993 55.803 0.016 0.000 0.855 51 Q CB -0.093 28.648 28.738 0.004 0.000 0.911 51 Q HN 0.516 nan 8.270 nan 0.000 0.438 52 E N 0.321 120.583 120.200 0.103 0.000 2.072 52 E HA -0.089 4.296 4.350 0.058 0.000 0.191 52 E C 2.042 178.773 176.600 0.217 0.000 0.985 52 E CA 0.586 57.096 56.400 0.183 0.000 0.801 52 E CB -0.012 29.864 29.700 0.294 0.000 0.750 52 E HN 0.289 nan 8.360 nan 0.000 0.452 53 I N 0.256 120.979 120.570 0.256 0.000 2.252 53 I HA -0.245 3.960 4.170 0.058 0.000 0.245 53 I C 2.569 178.800 176.117 0.191 0.000 1.102 53 I CA 0.648 62.089 61.300 0.234 0.000 1.385 53 I CB -0.209 37.928 38.000 0.227 0.000 1.064 53 I HN 0.056 nan 8.210 nan 0.000 0.414 54 S N 0.518 116.292 115.700 0.124 0.000 2.383 54 S HA -0.196 4.308 4.470 0.058 0.000 0.229 54 S C 2.120 176.807 174.600 0.145 0.000 1.030 54 S CA 1.565 59.817 58.200 0.087 0.000 1.002 54 S CB -0.147 63.066 63.200 0.022 0.000 0.829 54 S HN 0.490 nan 8.310 nan 0.000 0.467 55 A N 0.690 123.582 122.820 0.120 0.000 1.930 55 A HA 0.443 4.797 4.320 0.058 0.000 0.215 55 A C 2.373 180.015 177.584 0.096 0.000 1.176 55 A CA 1.343 53.439 52.037 0.098 0.000 0.632 55 A CB -1.078 17.964 19.000 0.069 0.000 0.819 55 A HN 0.673 nan 8.150 nan 0.000 0.445 56 A N -1.221 121.663 122.820 0.106 0.000 1.930 56 A HA 0.014 4.368 4.320 0.058 0.000 0.217 56 A C 1.962 179.578 177.584 0.053 0.000 1.175 56 A CA 1.326 53.389 52.037 0.043 0.000 0.627 56 A CB -0.696 18.319 19.000 0.024 0.000 0.815 56 A HN 0.529 nan 8.150 nan 0.000 0.443 57 F N 0.624 120.599 119.950 0.042 0.000 2.091 57 F HA -0.234 4.327 4.527 0.058 0.000 0.299 57 F C 2.266 178.139 175.800 0.121 0.000 1.103 57 F CA 2.420 60.510 58.000 0.149 0.000 1.228 57 F CB -0.066 39.036 39.000 0.169 0.000 0.984 57 F HN 0.181 nan 8.300 nan 0.000 0.477 58 K N -0.232 120.333 120.400 0.276 0.000 2.026 58 K HA -0.163 4.191 4.320 0.058 0.000 0.208 58 K C 2.331 178.939 176.600 0.015 0.000 1.048 58 K CA 1.988 58.371 56.287 0.161 0.000 0.929 58 K CB -0.776 31.804 32.500 0.134 0.000 0.713 58 K HN 0.411 nan 8.250 nan 0.000 0.439 59 T N -0.218 114.316 114.554 -0.032 0.000 2.701 59 T HA -0.125 4.260 4.350 0.058 0.000 0.263 59 T C 1.796 176.369 174.700 -0.212 0.000 1.040 59 T CA 1.615 63.660 62.100 -0.091 0.000 1.147 59 T CB -0.440 68.389 68.868 -0.066 0.000 0.865 59 T HN 0.284 nan 8.240 nan 0.000 0.426 60 L N -2.213 118.772 121.223 -0.397 0.000 2.395 60 L HA 0.392 4.767 4.340 0.058 0.000 0.218 60 L C 1.635 177.963 176.870 -0.902 0.000 1.130 60 L CA 0.786 55.208 54.840 -0.696 0.000 0.826 60 L CB -0.597 40.910 42.059 -0.919 0.000 0.941 60 L HN 0.155 nan 8.230 nan 0.000 0.451 61 F N 0.137 119.956 119.950 -0.219 0.000 2.831 61 F HA 0.490 5.051 4.527 0.057 0.000 0.334 61 F C 1.722 177.444 175.800 -0.131 0.000 1.071 61 F CA -0.151 57.708 58.000 -0.235 0.000 1.172 61 F CB 0.178 38.914 39.000 -0.440 0.000 1.054 61 F HN 0.048 nan 8.300 nan 0.000 0.572 62 G N 1.658 110.489 108.800 0.051 0.000 2.176 62 G HA2 -0.291 3.704 3.960 0.058 0.000 0.252 62 G HA3 -0.291 3.704 3.960 0.058 0.000 0.252 62 G C 0.162 175.126 174.900 0.107 0.000 1.024 62 G CA 0.059 45.197 45.100 0.062 0.000 0.755 62 G HN 0.414 nan 8.290 nan 0.000 0.507 63 R N -0.552 120.054 120.500 0.177 0.000 2.888 63 R HA 0.608 4.983 4.340 0.058 0.000 0.266 63 R C -1.278 175.224 176.300 0.336 0.000 1.020 63 R CA -1.086 55.157 56.100 0.238 0.000 0.963 63 R CB 1.276 31.744 30.300 0.280 0.000 1.197 63 R HN 0.118 nan 8.270 nan 0.000 0.481 64 D N 1.612 122.153 120.400 0.235 0.000 2.274 64 D HA 0.035 4.710 4.640 0.058 0.000 0.239 64 D C 0.708 177.029 176.300 0.035 0.000 1.104 64 D CA -0.397 53.689 54.000 0.144 0.000 0.840 64 D CB 1.657 42.494 40.800 0.062 0.000 1.100 64 D HN 0.300 nan 8.370 nan 0.000 0.477 65 L N 5.612 126.745 121.223 -0.151 0.000 2.042 65 L HA -0.172 4.202 4.340 0.058 0.000 0.210 65 L C 1.940 178.592 176.870 -0.364 0.000 1.076 65 L CA 1.618 56.063 54.840 -0.658 0.000 0.749 65 L CB -0.885 40.768 42.059 -0.677 0.000 0.893 65 L HN 0.534 nan 8.230 nan 0.000 0.432 66 L N -0.360 120.743 121.223 -0.200 0.000 2.012 66 L HA -0.234 4.141 4.340 0.058 0.000 0.210 66 L C 2.183 178.983 176.870 -0.118 0.000 1.073 66 L CA 1.995 56.746 54.840 -0.147 0.000 0.748 66 L CB -0.949 41.047 42.059 -0.104 0.000 0.891 66 L HN 0.326 nan 8.230 nan 0.000 0.431 67 D N -0.579 119.773 120.400 -0.081 0.000 2.117 67 D HA -0.173 4.502 4.640 0.058 0.000 0.197 67 D C 1.800 178.069 176.300 -0.051 0.000 0.987 67 D CA 1.329 55.299 54.000 -0.050 0.000 0.829 67 D CB -0.164 40.626 40.800 -0.016 0.000 0.961 67 D HN 0.378 nan 8.370 nan 0.000 0.460 68 D N 0.140 120.504 120.400 -0.061 0.000 2.092 68 D HA -0.101 4.573 4.640 0.058 0.000 0.193 68 D C 2.326 178.580 176.300 -0.077 0.000 0.994 68 D CA 0.491 54.462 54.000 -0.048 0.000 0.828 68 D CB -0.414 40.373 40.800 -0.022 0.000 0.963 68 D HN 0.203 nan 8.370 nan 0.000 0.450 69 L N 0.364 121.510 121.223 -0.128 0.000 2.046 69 L HA -0.153 4.222 4.340 0.058 0.000 0.208 69 L C 2.246 179.055 176.870 -0.102 0.000 1.077 69 L CA 1.202 55.965 54.840 -0.129 0.000 0.747 69 L CB -0.264 41.689 42.059 -0.177 0.000 0.896 69 L HN -0.002 nan 8.230 nan 0.000 0.432 70 K N -0.311 120.034 120.400 -0.092 0.000 2.211 70 K HA -0.117 4.238 4.320 0.058 0.000 0.203 70 K C 2.203 178.775 176.600 -0.047 0.000 1.050 70 K CA 1.584 57.827 56.287 -0.073 0.000 0.945 70 K CB -0.076 32.384 32.500 -0.066 0.000 0.732 70 K HN 0.399 nan 8.250 nan 0.000 0.451 71 S N 0.215 115.892 115.700 -0.037 0.000 2.470 71 S HA 0.068 4.573 4.470 0.058 0.000 0.222 71 S C 1.653 176.246 174.600 -0.012 0.000 1.024 71 S CA 0.058 58.246 58.200 -0.020 0.000 0.931 71 S CB 0.218 63.410 63.200 -0.013 0.000 0.791 71 S HN 0.111 nan 8.310 nan 0.000 0.513 72 E N 0.543 120.734 120.200 -0.015 0.000 2.170 72 E HA 0.261 4.646 4.350 0.058 0.000 0.191 72 E C 0.001 176.614 176.600 0.022 0.000 0.981 72 E CA 0.256 56.657 56.400 0.003 0.000 0.830 72 E CB -0.075 29.625 29.700 0.001 0.000 0.775 72 E HN 0.374 nan 8.360 nan 0.000 0.470 73 L N -0.256 120.968 121.223 0.003 0.000 2.358 73 L HA 0.376 4.750 4.340 0.058 0.000 0.268 73 L C 0.206 177.092 176.870 0.028 0.000 1.032 73 L CA -0.048 54.812 54.840 0.032 0.000 0.805 73 L CB 1.907 43.924 42.059 -0.070 0.000 1.253 73 L HN -0.257 nan 8.230 nan 0.000 0.452 74 T N -0.099 114.505 114.554 0.083 0.000 2.894 74 T HA 0.623 5.008 4.350 0.058 0.000 0.309 74 T C -0.059 174.682 174.700 0.068 0.000 1.208 74 T CA 0.207 62.339 62.100 0.052 0.000 1.016 74 T CB 1.342 70.239 68.868 0.048 0.000 1.192 74 T HN 1.052 nan 8.240 nan 0.000 0.491 75 G N 2.946 111.750 108.800 0.006 0.000 2.574 75 G HA2 -0.279 3.716 3.960 0.058 0.000 0.286 75 G HA3 -0.279 3.716 3.960 0.058 0.000 0.286 75 G C 0.806 175.658 174.900 -0.080 0.000 1.212 75 G CA 0.886 45.967 45.100 -0.033 0.000 0.979 75 G HN 0.802 nan 8.290 nan 0.000 0.557 76 K N -0.660 119.632 120.400 -0.179 0.000 2.148 76 K HA 0.099 4.453 4.320 0.058 0.000 0.204 76 K C 2.337 178.840 176.600 -0.162 0.000 1.050 76 K CA 1.579 57.631 56.287 -0.392 0.000 0.942 76 K CB -0.192 31.706 32.500 -1.004 0.000 0.724 76 K HN 0.330 nan 8.250 nan 0.000 0.446 77 F N 2.545 122.406 119.950 -0.148 0.000 2.102 77 F HA -0.199 4.362 4.527 0.056 0.000 0.298 77 F C 2.253 178.061 175.800 0.012 0.000 1.105 77 F CA 1.645 59.666 58.000 0.035 0.000 1.239 77 F CB -0.315 38.708 39.000 0.037 0.000 0.991 77 F HN 0.070 nan 8.300 nan 0.000 0.474 78 E N 0.130 120.248 120.200 -0.136 0.000 2.110 78 E HA -0.218 4.167 4.350 0.058 0.000 0.193 78 E C 2.016 178.501 176.600 -0.191 0.000 0.988 78 E CA 1.164 57.421 56.400 -0.239 0.000 0.804 78 E CB -0.017 29.615 29.700 -0.114 0.000 0.745 78 E HN 0.237 nan 8.360 nan 0.000 0.458 79 K N 0.644 120.977 120.400 -0.111 0.000 2.097 79 K HA -0.145 4.210 4.320 0.058 0.000 0.206 79 K C 2.239 178.825 176.600 -0.024 0.000 1.049 79 K CA 0.626 56.875 56.287 -0.063 0.000 0.933 79 K CB -0.625 31.847 32.500 -0.046 0.000 0.717 79 K HN 0.220 nan 8.250 nan 0.000 0.442 80 L N 1.455 122.680 121.223 0.003 0.000 2.005 80 L HA -0.089 4.286 4.340 0.058 0.000 0.207 80 L C 2.028 178.850 176.870 -0.080 0.000 1.072 80 L CA 1.506 56.376 54.840 0.050 0.000 0.744 80 L CB -0.493 41.693 42.059 0.212 0.000 0.895 80 L HN 0.001 nan 8.230 nan 0.000 0.433 81 I N -0.921 119.515 120.570 -0.223 0.000 2.286 81 I HA -0.221 3.983 4.170 0.058 0.000 0.248 81 I C 2.568 178.574 176.117 -0.185 0.000 1.115 81 I CA 1.143 62.289 61.300 -0.256 0.000 1.392 81 I CB -1.110 36.616 38.000 -0.456 0.000 1.065 81 I HN 0.135 nan 8.210 nan 0.000 0.418 82 V N 1.410 121.223 119.914 -0.169 0.000 2.407 82 V HA -0.236 3.919 4.120 0.058 0.000 0.248 82 V C 2.832 178.866 176.094 -0.100 0.000 1.055 82 V CA 1.726 63.947 62.300 -0.132 0.000 1.049 82 V CB -0.952 30.797 31.823 -0.124 0.000 0.662 82 V HN 0.448 nan 8.190 nan 0.000 0.455 83 A N -0.371 122.413 122.820 -0.060 0.000 1.902 83 A HA -0.169 4.186 4.320 0.058 0.000 0.217 83 A C 2.102 179.574 177.584 -0.187 0.000 1.181 83 A CA 1.649 53.664 52.037 -0.036 0.000 0.623 83 A CB -0.576 18.451 19.000 0.044 0.000 0.818 83 A HN 0.401 nan 8.150 nan 0.000 0.443 84 L N -0.848 120.280 121.223 -0.158 0.000 2.127 84 L HA -0.122 4.253 4.340 0.058 0.000 0.211 84 L C 2.413 179.198 176.870 -0.141 0.000 1.089 84 L CA 1.586 56.330 54.840 -0.160 0.000 0.757 84 L CB -0.665 41.323 42.059 -0.119 0.000 0.899 84 L HN 0.329 nan 8.230 nan 0.000 0.434 85 M N -1.160 118.364 119.600 -0.126 0.000 2.388 85 M HA -0.034 4.480 4.480 0.058 0.000 0.265 85 M C 0.999 177.246 176.300 -0.089 0.000 1.088 85 M CA 0.267 55.503 55.300 -0.106 0.000 1.134 85 M CB -0.769 31.762 32.600 -0.114 0.000 1.384 85 M HN 0.019 nan 8.290 nan 0.000 0.447 86 K N 2.438 122.786 120.400 -0.086 0.000 2.484 86 K HA 0.035 4.390 4.320 0.058 0.000 0.280 86 K C -2.336 174.257 176.600 -0.012 0.000 1.013 86 K CA -1.041 55.222 56.287 -0.039 0.000 1.029 86 K CB 0.330 32.854 32.500 0.041 0.000 0.902 86 K HN -0.080 nan 8.250 nan 0.000 0.481 87 P HA -0.062 nan 4.420 nan 0.000 0.261 87 P C -0.127 177.210 177.300 0.062 0.000 1.183 87 P CA 0.152 63.262 63.100 0.018 0.000 0.761 87 P CB 0.858 32.567 31.700 0.016 0.000 0.785 88 S N 4.520 120.245 115.700 0.041 0.000 2.402 88 S HA -0.276 4.229 4.470 0.058 0.000 0.233 88 S C 1.630 176.303 174.600 0.121 0.000 1.030 88 S CA 1.305 59.553 58.200 0.079 0.000 1.003 88 S CB -0.789 62.435 63.200 0.040 0.000 0.813 88 S HN 0.534 nan 8.310 nan 0.000 0.477 89 R N 1.984 122.537 120.500 0.089 0.000 2.091 89 R HA 0.039 4.413 4.340 0.058 0.000 0.238 89 R C 1.977 178.349 176.300 0.120 0.000 1.136 89 R CA 1.607 57.761 56.100 0.089 0.000 0.959 89 R CB -0.921 29.414 30.300 0.059 0.000 0.856 89 R HN 0.401 nan 8.270 nan 0.000 0.437 90 L N -0.746 120.553 121.223 0.127 0.000 2.509 90 L HA 0.086 4.461 4.340 0.058 0.000 0.222 90 L C 2.101 179.115 176.870 0.240 0.000 1.123 90 L CA 0.158 55.090 54.840 0.152 0.000 0.856 90 L CB -0.425 41.692 42.059 0.097 0.000 0.985 90 L HN 0.076 nan 8.230 nan 0.000 0.456 91 Y N 1.799 122.182 120.300 0.138 0.000 2.081 91 Y HA -0.348 4.237 4.550 0.059 0.000 0.280 91 Y C 2.277 178.334 175.900 0.263 0.000 1.163 91 Y CA 2.054 60.276 58.100 0.202 0.000 1.135 91 Y CB -0.045 38.493 38.460 0.130 0.000 0.970 91 Y HN 0.221 nan 8.280 nan 0.000 0.498 92 D N -0.561 119.933 120.400 0.156 0.000 2.144 92 D HA -0.135 4.540 4.640 0.058 0.000 0.200 92 D C 2.227 178.584 176.300 0.095 0.000 0.978 92 D CA 1.388 55.438 54.000 0.082 0.000 0.833 92 D CB -0.564 40.312 40.800 0.126 0.000 0.961 92 D HN 0.448 nan 8.370 nan 0.000 0.470 93 A N 0.021 122.960 122.820 0.198 0.000 1.969 93 A HA -0.184 4.171 4.320 0.058 0.000 0.218 93 A C 2.136 179.921 177.584 0.335 0.000 1.169 93 A CA 1.129 53.370 52.037 0.340 0.000 0.635 93 A CB -0.917 18.343 19.000 0.433 0.000 0.810 93 A HN 0.381 nan 8.150 nan 0.000 0.445 94 Y N 0.793 121.181 120.300 0.148 0.000 2.145 94 Y HA -0.186 4.399 4.550 0.057 0.000 0.286 94 Y C 2.175 178.072 175.900 -0.004 0.000 1.145 94 Y CA 2.113 60.266 58.100 0.088 0.000 1.148 94 Y CB -0.206 38.266 38.460 0.020 0.000 0.981 94 Y HN 0.285 nan 8.280 nan 0.000 0.507 95 E N 0.208 120.105 120.200 -0.505 0.000 2.077 95 E HA -0.160 4.225 4.350 0.058 0.000 0.193 95 E C 2.175 178.662 176.600 -0.189 0.000 0.989 95 E CA 1.023 57.170 56.400 -0.422 0.000 0.800 95 E CB -0.444 29.096 29.700 -0.266 0.000 0.746 95 E HN 0.415 nan 8.360 nan 0.000 0.452 96 L N 1.314 122.490 121.223 -0.078 0.000 1.994 96 L HA -0.183 4.192 4.340 0.058 0.000 0.208 96 L C 2.387 179.254 176.870 -0.006 0.000 1.071 96 L CA 1.624 56.456 54.840 -0.014 0.000 0.745 96 L CB -1.128 40.951 42.059 0.034 0.000 0.892 96 L HN 0.031 nan 8.230 nan 0.000 0.431 97 K N -0.845 119.570 120.400 0.024 0.000 2.044 97 K HA -0.257 4.097 4.320 0.058 0.000 0.210 97 K C 2.370 178.859 176.600 -0.186 0.000 1.049 97 K CA 1.785 57.974 56.287 -0.162 0.000 0.927 97 K CB -0.657 31.378 32.500 -0.774 0.000 0.713 97 K HN 0.512 nan 8.250 nan 0.000 0.443 98 H N -1.300 117.558 119.070 -0.354 0.000 2.489 98 H HA -0.026 4.564 4.556 0.057 0.000 0.293 98 H C 1.275 176.500 175.328 -0.171 0.000 1.066 98 H CA 1.047 56.914 56.048 -0.302 0.000 1.305 98 H CB 0.287 29.737 29.762 -0.520 0.000 1.386 98 H HN 0.358 nan 8.280 nan 0.000 0.551 99 A N 0.766 123.458 122.820 -0.213 0.000 1.997 99 A HA 0.145 4.500 4.320 0.058 0.000 0.212 99 A C 1.251 178.761 177.584 -0.123 0.000 1.178 99 A CA -0.196 51.731 52.037 -0.184 0.000 0.698 99 A CB -0.034 18.906 19.000 -0.100 0.000 0.842 99 A HN 0.252 nan 8.150 nan 0.000 0.458 100 L N 1.698 122.867 121.223 -0.091 0.000 2.454 100 L HA 0.156 4.531 4.340 0.058 0.000 0.284 100 L C 0.100 176.931 176.870 -0.066 0.000 1.139 100 L CA -0.004 54.803 54.840 -0.055 0.000 0.911 100 L CB 0.063 42.107 42.059 -0.024 0.000 1.262 100 L HN 0.412 nan 8.230 nan 0.000 0.453 101 K N 2.484 122.845 120.400 -0.065 0.000 3.029 101 K HA 0.502 4.856 4.320 0.058 0.000 0.169 101 K C 0.494 177.070 176.600 -0.040 0.000 1.090 101 K CA -0.235 56.016 56.287 -0.060 0.000 0.883 101 K CB 1.039 33.486 32.500 -0.087 0.000 1.080 101 K HN 0.508 nan 8.250 nan 0.000 0.613 102 G N 2.052 110.836 108.800 -0.027 0.000 2.622 102 G HA2 -0.488 3.507 3.960 0.058 0.000 0.307 102 G HA3 -0.488 3.507 3.960 0.058 0.000 0.307 102 G C 0.902 175.791 174.900 -0.019 0.000 1.226 102 G CA 0.569 45.658 45.100 -0.019 0.000 0.997 102 G HN 0.797 nan 8.290 nan 0.000 0.551 103 A N 0.310 123.118 122.820 -0.019 0.000 2.218 103 A HA 0.521 4.876 4.320 0.058 0.000 0.209 103 A C 2.417 179.986 177.584 -0.025 0.000 1.168 103 A CA 1.705 53.730 52.037 -0.019 0.000 0.804 103 A CB -0.408 18.582 19.000 -0.017 0.000 0.834 103 A HN 2.002 nan 8.150 nan 0.000 0.482 104 G N -0.840 107.941 108.800 -0.032 0.000 3.042 104 G HA2 0.201 4.196 3.960 0.058 0.000 0.212 104 G HA3 0.201 4.196 3.960 0.058 0.000 0.212 104 G C 0.606 175.476 174.900 -0.051 0.000 1.166 104 G CA 0.419 45.494 45.100 -0.042 0.000 0.767 104 G HN 0.312 nan 8.290 nan 0.000 0.546 105 T N 1.592 116.120 114.554 -0.043 0.000 2.830 105 T HA -0.103 4.282 4.350 0.058 0.000 0.282 105 T C 0.283 174.960 174.700 -0.039 0.000 1.024 105 T CA 0.398 62.474 62.100 -0.041 0.000 1.144 105 T CB 0.380 69.241 68.868 -0.013 0.000 1.035 105 T HN 0.237 nan 8.240 nan 0.000 0.507 106 N N 2.677 121.348 118.700 -0.048 0.000 2.558 106 N HA 0.077 4.852 4.740 0.058 0.000 0.233 106 N C 1.145 176.651 175.510 -0.006 0.000 1.038 106 N CA -0.419 52.609 53.050 -0.037 0.000 0.934 106 N CB 0.626 39.080 38.487 -0.055 0.000 1.175 106 N HN 0.596 nan 8.380 nan 0.000 0.512 107 E N 2.367 122.573 120.200 0.009 0.000 2.150 107 E HA -0.247 4.138 4.350 0.058 0.000 0.193 107 E C 1.371 178.010 176.600 0.064 0.000 0.985 107 E CA 0.934 57.373 56.400 0.065 0.000 0.814 107 E CB 0.240 29.922 29.700 -0.030 0.000 0.752 107 E HN 0.643 nan 8.360 nan 0.000 0.466 108 K N 1.649 122.059 120.400 0.016 0.000 2.044 108 K HA -0.172 4.182 4.320 0.058 0.000 0.210 108 K C 2.079 178.699 176.600 0.033 0.000 1.049 108 K CA 1.702 58.002 56.287 0.020 0.000 0.927 108 K CB -0.301 32.198 32.500 -0.003 0.000 0.713 108 K HN -0.067 nan 8.250 nan 0.000 0.443 109 V N 1.079 120.998 119.914 0.010 0.000 2.295 109 V HA -0.222 3.933 4.120 0.058 0.000 0.246 109 V C 2.435 178.541 176.094 0.019 0.000 1.049 109 V CA 1.504 63.801 62.300 -0.004 0.000 1.024 109 V CB -0.547 31.254 31.823 -0.037 0.000 0.648 109 V HN 0.286 nan 8.190 nan 0.000 0.447 110 L N 0.031 121.272 121.223 0.029 0.000 1.990 110 L HA -0.228 4.147 4.340 0.058 0.000 0.213 110 L C 2.630 179.526 176.870 0.042 0.000 1.072 110 L CA 2.616 57.473 54.840 0.028 0.000 0.755 110 L CB -1.228 40.869 42.059 0.063 0.000 0.889 110 L HN 0.355 nan 8.230 nan 0.000 0.432 111 T N -1.130 113.483 114.554 0.098 0.000 2.652 111 T HA -0.269 4.116 4.350 0.058 0.000 0.267 111 T C 1.777 176.534 174.700 0.095 0.000 1.039 111 T CA 1.710 63.874 62.100 0.106 0.000 1.153 111 T CB -0.210 68.746 68.868 0.146 0.000 0.863 111 T HN 0.491 nan 8.240 nan 0.000 0.428 112 E N 0.376 120.658 120.200 0.137 0.000 2.051 112 E HA -0.108 4.277 4.350 0.058 0.000 0.192 112 E C 2.216 178.915 176.600 0.166 0.000 0.991 112 E CA 1.071 57.602 56.400 0.218 0.000 0.799 112 E CB -0.195 29.595 29.700 0.151 0.000 0.748 112 E HN 0.507 nan 8.360 nan 0.000 0.449 113 I N 0.675 121.298 120.570 0.090 0.000 2.333 113 I HA -0.183 4.022 4.170 0.058 0.000 0.246 113 I C 2.346 178.493 176.117 0.050 0.000 1.106 113 I CA 0.671 62.014 61.300 0.073 0.000 1.411 113 I CB -0.076 37.949 38.000 0.042 0.000 1.082 113 I HN 0.158 nan 8.210 nan 0.000 0.420 114 I N 0.793 121.374 120.570 0.018 0.000 2.676 114 I HA -0.173 4.032 4.170 0.058 0.000 0.259 114 I C 2.514 178.623 176.117 -0.013 0.000 1.194 114 I CA 0.899 62.193 61.300 -0.012 0.000 1.473 114 I CB -0.312 37.657 38.000 -0.051 0.000 1.096 114 I HN 0.154 nan 8.210 nan 0.000 0.443 115 A N 0.259 123.072 122.820 -0.011 0.000 2.044 115 A HA -0.035 4.320 4.320 0.058 0.000 0.213 115 A C 2.220 179.769 177.584 -0.058 0.000 1.169 115 A CA 1.054 53.050 52.037 -0.069 0.000 0.724 115 A CB -0.247 18.660 19.000 -0.155 0.000 0.840 115 A HN 0.428 nan 8.150 nan 0.000 0.463 116 S N -1.149 114.574 115.700 0.037 0.000 2.556 116 S HA 0.351 4.855 4.470 0.058 0.000 0.216 116 S C 0.469 175.125 174.600 0.093 0.000 0.970 116 S CA -0.441 57.820 58.200 0.102 0.000 0.912 116 S CB 0.104 63.469 63.200 0.276 0.000 0.790 116 S HN 0.249 nan 8.310 nan 0.000 0.504 117 R N 3.004 123.543 120.500 0.066 0.000 2.540 117 R HA 0.556 4.931 4.340 0.058 0.000 0.287 117 R C 0.330 176.658 176.300 0.047 0.000 0.980 117 R CA -0.399 55.739 56.100 0.063 0.000 0.966 117 R CB 1.001 31.336 30.300 0.059 0.000 1.106 117 R HN 0.421 nan 8.270 nan 0.000 0.480 118 T N -0.666 113.918 114.554 0.049 0.000 2.899 118 T HA 0.290 4.675 4.350 0.058 0.000 0.284 118 T C -1.760 172.961 174.700 0.034 0.000 1.004 118 T CA -1.722 60.403 62.100 0.041 0.000 1.043 118 T CB 1.226 70.121 68.868 0.045 0.000 1.013 118 T HN 0.240 nan 8.240 nan 0.000 0.518 119 P HA -0.165 nan 4.420 nan 0.000 0.216 119 P C 1.502 178.817 177.300 0.025 0.000 1.150 119 P CA 1.082 64.196 63.100 0.023 0.000 0.843 119 P CB 0.072 31.784 31.700 0.020 0.000 0.787 120 E N 0.247 120.464 120.200 0.029 0.000 2.077 120 E HA -0.195 4.189 4.350 0.058 0.000 0.193 120 E C 1.815 178.437 176.600 0.036 0.000 0.989 120 E CA 1.413 57.831 56.400 0.031 0.000 0.800 120 E CB -1.153 28.566 29.700 0.031 0.000 0.746 120 E HN 0.476 nan 8.360 nan 0.000 0.452 121 E N 0.864 121.089 120.200 0.042 0.000 2.072 121 E HA -0.011 4.374 4.350 0.058 0.000 0.190 121 E C 2.392 179.021 176.600 0.047 0.000 0.982 121 E CA 0.473 56.904 56.400 0.051 0.000 0.803 121 E CB -0.156 29.579 29.700 0.059 0.000 0.755 121 E HN 0.168 nan 8.360 nan 0.000 0.453 122 L N 0.757 122.001 121.223 0.036 0.000 2.141 122 L HA -0.136 4.239 4.340 0.058 0.000 0.209 122 L C 2.564 179.447 176.870 0.022 0.000 1.094 122 L CA 1.000 55.854 54.840 0.023 0.000 0.763 122 L CB -0.322 41.743 42.059 0.010 0.000 0.908 122 L HN 0.097 nan 8.230 nan 0.000 0.437 123 R N -0.102 120.413 120.500 0.025 0.000 2.075 123 R HA -0.092 4.282 4.340 0.058 0.000 0.232 123 R C 2.432 178.754 176.300 0.036 0.000 1.126 123 R CA 1.285 57.400 56.100 0.025 0.000 0.963 123 R CB -0.385 29.928 30.300 0.023 0.000 0.858 123 R HN 0.309 nan 8.270 nan 0.000 0.435 124 A N 1.249 124.095 122.820 0.043 0.000 1.930 124 A HA -0.105 4.249 4.320 0.058 0.000 0.217 124 A C 2.125 179.753 177.584 0.072 0.000 1.175 124 A CA 1.086 53.156 52.037 0.054 0.000 0.627 124 A CB -0.414 18.618 19.000 0.054 0.000 0.815 124 A HN 0.170 nan 8.150 nan 0.000 0.443 125 I N -0.889 119.727 120.570 0.078 0.000 2.394 125 I HA -0.229 3.976 4.170 0.058 0.000 0.251 125 I C 2.383 178.573 176.117 0.121 0.000 1.136 125 I CA 1.379 62.742 61.300 0.106 0.000 1.425 125 I CB -0.171 37.878 38.000 0.082 0.000 1.079 125 I HN 0.273 nan 8.210 nan 0.000 0.425 126 K N -0.022 120.420 120.400 0.071 0.000 2.155 126 K HA -0.155 4.199 4.320 0.058 0.000 0.203 126 K C 2.226 178.889 176.600 0.104 0.000 1.052 126 K CA 0.722 57.045 56.287 0.060 0.000 0.948 126 K CB -0.015 32.494 32.500 0.015 0.000 0.728 126 K HN 0.194 nan 8.250 nan 0.000 0.448 127 Q N 0.646 120.499 119.800 0.088 0.000 2.049 127 Q HA -0.085 4.290 4.340 0.058 0.000 0.198 127 Q C 2.088 178.142 176.000 0.090 0.000 0.971 127 Q CA 1.320 57.169 55.803 0.077 0.000 0.833 127 Q CB -0.015 28.755 28.738 0.054 0.000 0.896 127 Q HN 0.105 nan 8.270 nan 0.000 0.434 128 V N 0.697 120.672 119.914 0.102 0.000 2.343 128 V HA -0.257 3.898 4.120 0.058 0.000 0.247 128 V C 2.169 178.326 176.094 0.105 0.000 1.051 128 V CA 1.901 64.254 62.300 0.087 0.000 1.036 128 V CB -0.807 31.075 31.823 0.097 0.000 0.654 128 V HN 0.390 nan 8.190 nan 0.000 0.451 129 Y N 1.039 121.386 120.300 0.080 0.000 2.128 129 Y HA -0.285 4.300 4.550 0.057 0.000 0.284 129 Y C 2.615 178.605 175.900 0.149 0.000 1.154 129 Y CA 2.389 60.601 58.100 0.186 0.000 1.149 129 Y CB -0.104 38.473 38.460 0.195 0.000 0.976 129 Y HN 0.329 nan 8.280 nan 0.000 0.505 130 E N -0.205 120.170 120.200 0.292 0.000 2.077 130 E HA -0.248 4.136 4.350 0.058 0.000 0.193 130 E C 2.154 178.778 176.600 0.040 0.000 0.989 130 E CA 1.337 57.844 56.400 0.180 0.000 0.800 130 E CB -0.115 29.676 29.700 0.151 0.000 0.746 130 E HN 0.600 nan 8.360 nan 0.000 0.452 131 E N -0.158 120.041 120.200 -0.002 0.000 2.051 131 E HA -0.205 4.180 4.350 0.058 0.000 0.192 131 E C 1.927 178.441 176.600 -0.144 0.000 0.991 131 E CA 1.180 57.549 56.400 -0.053 0.000 0.799 131 E CB 0.206 29.877 29.700 -0.049 0.000 0.748 131 E HN 0.122 nan 8.360 nan 0.000 0.449 132 E N -0.689 119.340 120.200 -0.285 0.000 2.086 132 E HA -0.079 4.306 4.350 0.058 0.000 0.190 132 E C 1.149 177.315 176.600 -0.723 0.000 0.975 132 E CA 0.926 56.974 56.400 -0.587 0.000 0.813 132 E CB 0.103 29.146 29.700 -1.094 0.000 0.768 132 E HN 0.390 nan 8.360 nan 0.000 0.457 133 Y N -0.678 119.505 120.300 -0.195 0.000 2.531 133 Y HA 0.351 4.935 4.550 0.057 0.000 0.249 133 Y C 1.364 177.199 175.900 -0.109 0.000 1.168 133 Y CA 0.094 58.067 58.100 -0.213 0.000 1.226 133 Y CB 0.625 38.791 38.460 -0.489 0.000 1.177 133 Y HN 0.074 nan 8.280 nan 0.000 0.527 134 G N 1.336 110.149 108.800 0.021 0.000 2.233 134 G HA2 -0.261 3.733 3.960 0.058 0.000 0.270 134 G HA3 -0.261 3.733 3.960 0.058 0.000 0.270 134 G C 0.098 175.050 174.900 0.087 0.000 1.011 134 G CA 0.692 45.817 45.100 0.043 0.000 0.762 134 G HN 0.528 nan 8.290 nan 0.000 0.511 135 S N -1.694 114.096 115.700 0.150 0.000 2.579 135 S HA 0.825 5.329 4.470 0.058 0.000 0.272 135 S C -0.217 174.554 174.600 0.286 0.000 1.141 135 S CA 0.242 58.550 58.200 0.180 0.000 0.843 135 S CB 1.844 65.141 63.200 0.162 0.000 1.122 135 S HN 1.742 nan 8.310 nan 0.000 0.468 136 S N 0.849 116.662 115.700 0.188 0.000 2.601 136 S HA 0.421 4.926 4.470 0.058 0.000 0.271 136 S C 0.890 175.533 174.600 0.071 0.000 1.305 136 S CA -0.725 57.560 58.200 0.141 0.000 1.022 136 S CB 0.848 64.082 63.200 0.056 0.000 0.940 136 S HN 0.968 nan 8.310 nan 0.000 0.525 137 L N 1.561 122.699 121.223 -0.142 0.000 2.056 137 L HA 0.059 4.433 4.340 0.058 0.000 0.207 137 L C 2.181 178.915 176.870 -0.227 0.000 1.078 137 L CA 1.935 56.492 54.840 -0.472 0.000 0.749 137 L CB -1.274 40.366 42.059 -0.697 0.000 0.901 137 L HN 0.825 nan 8.230 nan 0.000 0.433 138 E N 0.158 120.279 120.200 -0.132 0.000 2.058 138 E HA -0.222 4.163 4.350 0.058 0.000 0.194 138 E C 1.903 178.462 176.600 -0.069 0.000 0.997 138 E CA 1.627 57.970 56.400 -0.095 0.000 0.801 138 E CB -0.613 29.047 29.700 -0.065 0.000 0.746 138 E HN 0.525 nan 8.360 nan 0.000 0.450 139 D N 0.868 121.246 120.400 -0.037 0.000 2.092 139 D HA -0.153 4.521 4.640 0.058 0.000 0.193 139 D C 1.454 177.746 176.300 -0.012 0.000 0.994 139 D CA 1.345 55.338 54.000 -0.012 0.000 0.828 139 D CB -0.409 40.400 40.800 0.015 0.000 0.963 139 D HN 0.152 nan 8.370 nan 0.000 0.450 140 D N 0.259 120.657 120.400 -0.003 0.000 2.144 140 D HA -0.091 4.584 4.640 0.058 0.000 0.199 140 D C 2.308 178.587 176.300 -0.035 0.000 0.984 140 D CA 0.276 54.279 54.000 0.005 0.000 0.834 140 D CB -0.274 40.559 40.800 0.054 0.000 0.955 140 D HN 0.063 nan 8.370 nan 0.000 0.465 141 V N 0.664 120.532 119.914 -0.076 0.000 2.237 141 V HA -0.223 3.931 4.120 0.058 0.000 0.245 141 V C 2.695 178.750 176.094 -0.066 0.000 1.046 141 V CA 1.135 63.381 62.300 -0.089 0.000 1.007 141 V CB -0.476 31.267 31.823 -0.133 0.000 0.638 141 V HN 0.044 nan 8.190 nan 0.000 0.445 142 V N 0.831 120.706 119.914 -0.065 0.000 2.282 142 V HA -0.272 3.883 4.120 0.058 0.000 0.249 142 V C 2.580 178.654 176.094 -0.033 0.000 1.057 142 V CA 2.394 64.663 62.300 -0.052 0.000 1.032 142 V CB -1.440 30.354 31.823 -0.050 0.000 0.645 142 V HN 0.652 nan 8.190 nan 0.000 0.447 143 G N -0.884 107.902 108.800 -0.023 0.000 2.443 143 G HA2 -0.181 3.814 3.960 0.058 0.000 0.219 143 G HA3 -0.181 3.814 3.960 0.058 0.000 0.219 143 G C 0.869 175.764 174.900 -0.008 0.000 1.131 143 G CA 0.954 46.046 45.100 -0.012 0.000 0.775 143 G HN 0.575 nan 8.290 nan 0.000 0.547 144 D N -0.567 119.829 120.400 -0.007 0.000 2.402 144 D HA 0.212 4.887 4.640 0.058 0.000 0.216 144 D C 0.868 177.182 176.300 0.024 0.000 1.128 144 D CA 0.250 54.251 54.000 0.002 0.000 0.833 144 D CB 0.813 41.612 40.800 -0.002 0.000 0.971 144 D HN 0.370 nan 8.370 nan 0.000 0.503 145 T N -3.997 110.574 114.554 0.028 0.000 2.883 145 T HA 0.747 5.132 4.350 0.058 0.000 0.296 145 T C -0.259 174.475 174.700 0.057 0.000 1.117 145 T CA -0.751 61.401 62.100 0.086 0.000 1.006 145 T CB 2.357 71.282 68.868 0.096 0.000 1.191 145 T HN -0.217 nan 8.240 nan 0.000 0.508 146 S N -1.055 114.705 115.700 0.099 0.000 2.704 146 S HA 0.857 5.362 4.470 0.058 0.000 0.296 146 S C 0.724 175.364 174.600 0.066 0.000 1.138 146 S CA 0.462 58.692 58.200 0.050 0.000 0.875 146 S CB 0.859 64.082 63.200 0.038 0.000 1.151 146 S HN 1.969 nan 8.310 nan 0.000 0.500 147 G N 1.177 109.972 108.800 -0.009 0.000 2.574 147 G HA2 -0.311 3.684 3.960 0.058 0.000 0.295 147 G HA3 -0.311 3.684 3.960 0.058 0.000 0.295 147 G C 0.203 175.034 174.900 -0.115 0.000 1.300 147 G CA 1.008 46.081 45.100 -0.046 0.000 0.944 147 G HN 0.779 nan 8.290 nan 0.000 0.551 148 Y N -0.459 119.897 120.300 0.094 0.000 2.616 148 Y HA 0.089 4.674 4.550 0.058 0.000 0.296 148 Y C 2.386 178.351 175.900 0.108 0.000 1.154 148 Y CA 1.700 59.845 58.100 0.075 0.000 1.325 148 Y CB -0.328 38.170 38.460 0.063 0.000 1.007 148 Y HN 0.561 nan 8.280 nan 0.000 0.542 149 Y N 1.149 121.508 120.300 0.099 0.000 2.109 149 Y HA -0.291 4.293 4.550 0.057 0.000 0.285 149 Y C 2.602 178.509 175.900 0.012 0.000 1.131 149 Y CA 2.144 60.274 58.100 0.050 0.000 1.121 149 Y CB -0.760 37.714 38.460 0.023 0.000 0.987 149 Y HN 0.213 nan 8.280 nan 0.000 0.495 150 Q N 0.459 120.216 119.800 -0.073 0.000 2.061 150 Q HA -0.227 4.147 4.340 0.058 0.000 0.204 150 Q C 2.237 178.141 176.000 -0.160 0.000 0.984 150 Q CA 2.113 57.805 55.803 -0.185 0.000 0.846 150 Q CB -0.245 28.445 28.738 -0.081 0.000 0.902 150 Q HN 0.491 nan 8.270 nan 0.000 0.421 151 R N 0.033 120.470 120.500 -0.104 0.000 2.091 151 R HA -0.170 4.205 4.340 0.058 0.000 0.238 151 R C 2.368 178.658 176.300 -0.016 0.000 1.136 151 R CA 1.751 57.815 56.100 -0.060 0.000 0.959 151 R CB -0.573 29.685 30.300 -0.069 0.000 0.856 151 R HN 0.421 nan 8.270 nan 0.000 0.437 152 M N 0.610 120.212 119.600 0.004 0.000 2.254 152 M HA -0.084 4.431 4.480 0.058 0.000 0.265 152 M C 1.760 178.006 176.300 -0.091 0.000 1.066 152 M CA 1.283 56.581 55.300 -0.003 0.000 1.123 152 M CB 0.015 32.643 32.600 0.046 0.000 1.388 152 M HN -0.002 nan 8.290 nan 0.000 0.425 153 L N -0.369 120.731 121.223 -0.205 0.000 2.046 153 L HA -0.142 4.233 4.340 0.058 0.000 0.208 153 L C 2.376 179.162 176.870 -0.140 0.000 1.077 153 L CA 1.379 56.080 54.840 -0.231 0.000 0.747 153 L CB -1.077 40.755 42.059 -0.379 0.000 0.896 153 L HN 0.185 nan 8.230 nan 0.000 0.432 154 V N -1.555 118.288 119.914 -0.120 0.000 2.295 154 V HA -0.274 3.880 4.120 0.058 0.000 0.246 154 V C 2.480 178.543 176.094 -0.051 0.000 1.049 154 V CA 1.462 63.714 62.300 -0.081 0.000 1.024 154 V CB -0.402 31.377 31.823 -0.074 0.000 0.648 154 V HN 0.226 nan 8.190 nan 0.000 0.447 155 V N -0.267 119.627 119.914 -0.032 0.000 2.332 155 V HA -0.271 3.884 4.120 0.058 0.000 0.248 155 V C 2.271 178.360 176.094 -0.008 0.000 1.055 155 V CA 2.138 64.434 62.300 -0.007 0.000 1.038 155 V CB -0.443 31.392 31.823 0.019 0.000 0.651 155 V HN 0.453 nan 8.190 nan 0.000 0.450 156 L N -1.228 119.983 121.223 -0.020 0.000 2.093 156 L HA -0.130 4.244 4.340 0.058 0.000 0.208 156 L C 2.286 179.139 176.870 -0.028 0.000 1.085 156 L CA 0.746 55.575 54.840 -0.018 0.000 0.755 156 L CB -0.478 41.563 42.059 -0.030 0.000 0.904 156 L HN 0.288 nan 8.230 nan 0.000 0.435 157 L N -0.318 120.876 121.223 -0.048 0.000 2.362 157 L HA -0.175 4.200 4.340 0.058 0.000 0.219 157 L C 2.310 179.160 176.870 -0.033 0.000 1.134 157 L CA 1.409 56.218 54.840 -0.052 0.000 0.807 157 L CB -0.894 41.118 42.059 -0.079 0.000 0.927 157 L HN 0.241 nan 8.230 nan 0.000 0.447 158 Q N 0.116 119.901 119.800 -0.025 0.000 2.437 158 Q HA 0.121 4.496 4.340 0.058 0.000 0.210 158 Q C 1.051 177.047 176.000 -0.007 0.000 0.972 158 Q CA 0.685 56.479 55.803 -0.015 0.000 0.903 158 Q CB -0.379 28.352 28.738 -0.011 0.000 0.967 158 Q HN 0.403 nan 8.270 nan 0.000 0.486 159 A N 1.126 123.943 122.820 -0.005 0.000 2.415 159 A HA -0.260 4.094 4.320 0.058 0.000 0.292 159 A C 0.336 177.924 177.584 0.006 0.000 1.452 159 A CA 1.094 53.132 52.037 0.003 0.000 0.750 159 A CB -1.973 17.030 19.000 0.004 0.000 1.099 159 A HN 0.455 nan 8.150 nan 0.000 0.391 160 N N -0.684 118.021 118.700 0.007 0.000 2.598 160 N HA 0.176 4.950 4.740 0.058 0.000 0.295 160 N C -0.159 175.355 175.510 0.007 0.000 1.729 160 N CA 0.162 53.215 53.050 0.006 0.000 0.877 160 N CB 0.453 38.942 38.487 0.003 0.000 1.405 160 N HN 0.814 nan 8.380 nan 0.000 0.491 161 R N -0.170 120.337 120.500 0.011 0.000 2.428 161 R HA 0.445 4.820 4.340 0.058 0.000 0.294 161 R C -0.836 175.465 176.300 0.003 0.000 1.000 161 R CA -0.631 55.475 56.100 0.011 0.000 0.960 161 R CB 0.711 31.025 30.300 0.024 0.000 1.076 161 R HN -0.034 nan 8.270 nan 0.000 0.475 162 D N 3.726 124.119 120.400 -0.011 0.000 2.515 162 D HA -0.000 4.675 4.640 0.058 0.000 0.230 162 D C -1.857 174.437 176.300 -0.009 0.000 1.181 162 D CA -0.310 53.678 54.000 -0.021 0.000 0.875 162 D CB 0.180 40.951 40.800 -0.049 0.000 1.213 162 D HN 0.462 nan 8.370 nan 0.000 0.478 163 P HA 0.217 nan 4.420 nan 0.000 0.279 163 P C -0.874 176.425 177.300 -0.001 0.000 1.252 163 P CA -0.546 62.554 63.100 -0.001 0.000 0.811 163 P CB 0.764 32.463 31.700 -0.001 0.000 1.035 164 D N -0.054 120.349 120.400 0.006 0.000 2.372 164 D HA 0.491 5.166 4.640 0.058 0.000 0.243 164 D C 0.023 176.326 176.300 0.006 0.000 1.121 164 D CA 0.686 54.692 54.000 0.009 0.000 0.898 164 D CB 0.406 41.214 40.800 0.013 0.000 1.202 164 D HN 0.516 nan 8.370 nan 0.000 0.428 165 A N 0.711 123.536 122.820 0.008 0.000 2.586 165 A HA 0.721 5.076 4.320 0.058 0.000 0.290 165 A C 0.073 177.663 177.584 0.011 0.000 1.086 165 A CA -0.553 51.487 52.037 0.005 0.000 0.665 165 A CB 0.669 19.668 19.000 -0.001 0.000 1.279 165 A HN 0.601 nan 8.150 nan 0.000 0.423 166 G N -0.298 108.507 108.800 0.008 0.000 2.349 166 G HA2 0.391 4.386 3.960 0.058 0.000 0.232 166 G HA3 0.391 4.386 3.960 0.058 0.000 0.232 166 G C -0.077 174.834 174.900 0.019 0.000 1.240 166 G CA 0.247 45.353 45.100 0.011 0.000 0.870 166 G HN 0.675 nan 8.290 nan 0.000 0.528 167 I N 0.715 121.300 120.570 0.025 0.000 2.612 167 I HA 0.134 4.339 4.170 0.058 0.000 0.295 167 I C 0.100 176.243 176.117 0.044 0.000 1.011 167 I CA -0.364 60.965 61.300 0.049 0.000 1.326 167 I CB 1.659 39.688 38.000 0.050 0.000 1.427 167 I HN 0.416 nan 8.210 nan 0.000 0.537 168 D N 4.381 124.822 120.400 0.068 0.000 2.428 168 D HA 0.066 4.741 4.640 0.058 0.000 0.221 168 D C 0.714 177.051 176.300 0.062 0.000 1.123 168 D CA -0.113 53.915 54.000 0.047 0.000 0.869 168 D CB 0.832 41.649 40.800 0.029 0.000 1.032 168 D HN 0.528 nan 8.370 nan 0.000 0.506 169 E N 2.469 122.689 120.200 0.032 0.000 2.401 169 E HA -0.137 4.248 4.350 0.058 0.000 0.199 169 E C 1.461 178.071 176.600 0.017 0.000 1.023 169 E CA 0.831 57.241 56.400 0.018 0.000 0.859 169 E CB 0.258 29.959 29.700 0.002 0.000 0.780 169 E HN 0.607 nan 8.360 nan 0.000 0.523 170 A N 0.318 123.153 122.820 0.025 0.000 1.874 170 A HA -0.164 4.190 4.320 0.058 0.000 0.214 170 A C 2.090 179.697 177.584 0.037 0.000 1.189 170 A CA 1.176 53.225 52.037 0.021 0.000 0.615 170 A CB -0.408 18.601 19.000 0.016 0.000 0.830 170 A HN 0.208 nan 8.150 nan 0.000 0.443 171 Q N 0.142 119.978 119.800 0.061 0.000 2.124 171 Q HA -0.109 4.266 4.340 0.058 0.000 0.202 171 Q C 1.798 177.895 176.000 0.161 0.000 0.977 171 Q CA 2.145 58.010 55.803 0.102 0.000 0.850 171 Q CB -0.591 28.210 28.738 0.105 0.000 0.901 171 Q HN 0.342 nan 8.270 nan 0.000 0.429 172 V N 0.745 120.728 119.914 0.115 0.000 2.307 172 V HA -0.254 3.901 4.120 0.058 0.000 0.245 172 V C 2.320 178.405 176.094 -0.015 0.000 1.045 172 V CA 2.132 64.419 62.300 -0.020 0.000 1.024 172 V CB -0.850 30.913 31.823 -0.101 0.000 0.651 172 V HN 0.606 nan 8.190 nan 0.000 0.449 173 E N 1.650 121.850 120.200 -0.000 0.000 2.028 173 E HA -0.320 4.065 4.350 0.058 0.000 0.191 173 E C 2.221 178.833 176.600 0.019 0.000 0.988 173 E CA 2.137 58.535 56.400 -0.003 0.000 0.799 173 E CB -0.719 28.974 29.700 -0.012 0.000 0.755 173 E HN 0.732 nan 8.360 nan 0.000 0.447 174 Q N 0.432 120.250 119.800 0.030 0.000 2.077 174 Q HA -0.243 4.132 4.340 0.058 0.000 0.206 174 Q C 1.509 177.545 176.000 0.060 0.000 0.989 174 Q CA 2.138 57.965 55.803 0.041 0.000 0.853 174 Q CB -0.396 28.364 28.738 0.037 0.000 0.907 174 Q HN 0.267 nan 8.270 nan 0.000 0.418 175 D N 0.318 120.762 120.400 0.073 0.000 2.178 175 D HA -0.049 4.626 4.640 0.058 0.000 0.202 175 D C 1.785 178.138 176.300 0.089 0.000 0.974 175 D CA 1.402 55.454 54.000 0.087 0.000 0.841 175 D CB -0.202 40.679 40.800 0.136 0.000 0.953 175 D HN 0.498 nan 8.370 nan 0.000 0.478 176 A N 0.449 123.321 122.820 0.086 0.000 2.014 176 A HA -0.132 4.223 4.320 0.058 0.000 0.218 176 A C 2.064 179.774 177.584 0.209 0.000 1.163 176 A CA 0.843 52.977 52.037 0.162 0.000 0.652 176 A CB -0.146 18.921 19.000 0.112 0.000 0.808 176 A HN 0.051 nan 8.150 nan 0.000 0.449 177 Q N -0.193 119.686 119.800 0.133 0.000 2.016 177 Q HA -0.122 4.253 4.340 0.058 0.000 0.200 177 Q C 2.510 178.626 176.000 0.193 0.000 0.978 177 Q CA 1.723 57.614 55.803 0.147 0.000 0.833 177 Q CB -0.882 27.906 28.738 0.084 0.000 0.895 177 Q HN 0.611 nan 8.270 nan 0.000 0.427 178 A N 0.707 123.612 122.820 0.142 0.000 1.917 178 A HA -0.185 4.170 4.320 0.058 0.000 0.219 178 A C 2.118 179.788 177.584 0.143 0.000 1.182 178 A CA 1.424 53.534 52.037 0.123 0.000 0.633 178 A CB -0.590 18.473 19.000 0.105 0.000 0.819 178 A HN 0.285 nan 8.150 nan 0.000 0.448 179 L N -2.086 119.257 121.223 0.201 0.000 2.240 179 L HA 0.047 4.422 4.340 0.058 0.000 0.211 179 L C 2.090 179.146 176.870 0.311 0.000 1.106 179 L CA 1.288 56.278 54.840 0.250 0.000 0.793 179 L CB -0.795 41.406 42.059 0.236 0.000 0.927 179 L HN 0.515 nan 8.230 nan 0.000 0.446 180 F N 0.533 120.630 119.950 0.246 0.000 2.084 180 F HA -0.229 4.332 4.527 0.057 0.000 0.296 180 F C 2.519 178.315 175.800 -0.007 0.000 1.111 180 F CA 1.893 59.991 58.000 0.164 0.000 1.224 180 F CB -0.548 38.404 39.000 -0.081 0.000 0.991 180 F HN 0.295 nan 8.300 nan 0.000 0.471 181 Q N 0.977 120.638 119.800 -0.231 0.000 2.030 181 Q HA -0.221 4.154 4.340 0.058 0.000 0.204 181 Q C 2.381 178.163 176.000 -0.363 0.000 0.986 181 Q CA 1.777 57.388 55.803 -0.320 0.000 0.843 181 Q CB -1.478 27.196 28.738 -0.107 0.000 0.904 181 Q HN 0.453 nan 8.270 nan 0.000 0.420 182 A N 1.874 124.518 122.820 -0.293 0.000 1.958 182 A HA -0.173 4.182 4.320 0.058 0.000 0.221 182 A C 2.445 179.392 177.584 -1.061 0.000 1.178 182 A CA 2.081 53.848 52.037 -0.450 0.000 0.642 182 A CB -1.458 17.418 19.000 -0.206 0.000 0.816 182 A HN 0.605 nan 8.150 nan 0.000 0.453 183 G N -1.024 107.037 108.800 -1.231 0.000 2.408 183 G HA2 -0.148 3.846 3.960 0.058 0.000 0.217 183 G HA3 -0.148 3.846 3.960 0.058 0.000 0.217 183 G C 1.423 175.882 174.900 -0.734 0.000 1.150 183 G CA 0.808 45.098 45.100 -1.351 0.000 0.776 183 G HN 0.559 nan 8.290 nan 0.000 0.542 184 E N 0.086 119.939 120.200 -0.579 0.000 2.110 184 E HA -0.014 4.371 4.350 0.058 0.000 0.193 184 E C 2.018 178.434 176.600 -0.306 0.000 0.988 184 E CA 0.545 56.694 56.400 -0.419 0.000 0.804 184 E CB -0.103 29.299 29.700 -0.497 0.000 0.745 184 E HN 0.380 nan 8.360 nan 0.000 0.458 185 L N 0.509 121.537 121.223 -0.325 0.000 2.688 185 L HA 0.084 4.458 4.340 0.058 0.000 0.234 185 L C 0.129 176.875 176.870 -0.208 0.000 1.192 185 L CA 0.061 54.775 54.840 -0.210 0.000 0.984 185 L CB -0.062 41.906 42.059 -0.152 0.000 1.232 185 L HN -0.015 nan 8.230 nan 0.000 0.465 186 K N -0.705 119.508 120.400 -0.311 0.000 3.035 186 K HA -0.249 4.106 4.320 0.058 0.000 0.262 186 K C -0.392 176.149 176.600 -0.099 0.000 1.024 186 K CA 0.706 56.849 56.287 -0.240 0.000 0.748 186 K CB -1.694 30.771 32.500 -0.059 0.000 1.247 186 K HN 0.478 nan 8.250 nan 0.000 0.482 187 W N -3.122 118.109 121.300 -0.116 0.000 4.551 187 W HA -0.245 4.450 4.660 0.059 0.000 0.343 187 W C 1.026 177.611 176.519 0.111 0.000 1.269 187 W CA 0.319 57.535 57.345 -0.215 0.000 0.799 187 W CB -1.834 27.433 29.460 -0.322 0.000 2.352 187 W HN 0.467 nan 8.180 nan 0.000 1.462 188 G N -0.264 108.675 108.800 0.233 0.000 4.144 188 G HA2 0.507 4.501 3.960 0.058 0.000 0.297 188 G HA3 0.507 4.501 3.960 0.058 0.000 0.297 188 G C -0.214 174.778 174.900 0.153 0.000 1.090 188 G CA 0.451 45.684 45.100 0.221 0.000 0.870 188 G HN 0.052 nan 8.290 nan 0.000 0.532 189 T N -0.019 114.637 114.554 0.169 0.000 2.982 189 T HA 0.368 4.752 4.350 0.058 0.000 0.321 189 T C -0.773 173.971 174.700 0.073 0.000 1.229 189 T CA -0.590 61.557 62.100 0.079 0.000 1.044 189 T CB 2.038 70.931 68.868 0.040 0.000 1.184 189 T HN 0.062 nan 8.240 nan 0.000 0.477 190 D N 1.142 121.518 120.400 -0.040 0.000 2.751 190 D HA -0.154 4.520 4.640 0.058 0.000 0.233 190 D C 1.017 177.124 176.300 -0.322 0.000 1.149 190 D CA 0.948 54.887 54.000 -0.101 0.000 0.682 190 D CB -0.722 40.079 40.800 0.002 0.000 1.068 190 D HN 0.751 nan 8.370 nan 0.000 0.429 191 E N 0.368 120.171 120.200 -0.662 0.000 2.097 191 E HA -0.225 4.159 4.350 0.058 0.000 0.196 191 E C 1.766 177.740 176.600 -1.042 0.000 1.000 191 E CA 1.678 57.206 56.400 -1.453 0.000 0.804 191 E CB -0.060 28.635 29.700 -1.675 0.000 0.740 191 E HN 0.502 nan 8.360 nan 0.000 0.454 192 E N 0.761 120.581 120.200 -0.634 0.000 2.171 192 E HA -0.266 4.119 4.350 0.058 0.000 0.197 192 E C 1.837 178.321 176.600 -0.194 0.000 0.997 192 E CA 1.704 57.948 56.400 -0.259 0.000 0.810 192 E CB -0.232 29.412 29.700 -0.094 0.000 0.738 192 E HN 0.344 nan 8.360 nan 0.000 0.467 193 K N 0.762 121.041 120.400 -0.201 0.000 2.044 193 K HA -0.090 4.265 4.320 0.058 0.000 0.204 193 K C 1.957 178.569 176.600 0.021 0.000 1.045 193 K CA 1.118 57.371 56.287 -0.057 0.000 0.951 193 K CB -0.411 32.084 32.500 -0.008 0.000 0.738 193 K HN 0.248 nan 8.250 nan 0.000 0.443 194 F N 0.318 120.319 119.950 0.085 0.000 2.293 194 F HA 0.123 4.684 4.527 0.058 0.000 0.300 194 F C 1.683 177.615 175.800 0.219 0.000 1.086 194 F CA 0.468 58.560 58.000 0.154 0.000 1.375 194 F CB -0.572 38.650 39.000 0.371 0.000 1.045 194 F HN -0.069 nan 8.300 nan 0.000 0.516 195 I N 0.595 121.204 120.570 0.066 0.000 2.252 195 I HA -0.230 3.975 4.170 0.058 0.000 0.245 195 I C 2.330 178.535 176.117 0.146 0.000 1.102 195 I CA 1.658 63.047 61.300 0.148 0.000 1.385 195 I CB -0.715 37.266 38.000 -0.032 0.000 1.064 195 I HN 0.208 nan 8.210 nan 0.000 0.414 196 T N 1.252 115.847 114.554 0.067 0.000 2.833 196 T HA -0.117 4.267 4.350 0.058 0.000 0.269 196 T C 1.853 176.591 174.700 0.063 0.000 1.054 196 T CA 1.250 63.381 62.100 0.052 0.000 1.135 196 T CB -0.162 68.717 68.868 0.019 0.000 0.869 196 T HN 0.227 nan 8.240 nan 0.000 0.466 197 I N -0.062 120.548 120.570 0.066 0.000 2.110 197 I HA -0.100 4.104 4.170 0.058 0.000 0.236 197 I C 1.997 178.148 176.117 0.056 0.000 1.068 197 I CA 1.460 62.768 61.300 0.015 0.000 1.333 197 I CB -0.411 37.548 38.000 -0.069 0.000 1.054 197 I HN 0.164 nan 8.210 nan 0.000 0.402 198 F N 0.947 120.997 119.950 0.168 0.000 2.171 198 F HA -0.096 4.466 4.527 0.058 0.000 0.300 198 F C 2.415 178.270 175.800 0.091 0.000 1.090 198 F CA 1.490 59.579 58.000 0.148 0.000 1.293 198 F CB -1.019 38.072 39.000 0.150 0.000 1.013 198 F HN 0.031 nan 8.300 nan 0.000 0.486 199 G N -2.061 106.886 108.800 0.244 0.000 3.088 199 G HA2 0.046 4.041 3.960 0.058 0.000 0.217 199 G HA3 0.046 4.041 3.960 0.058 0.000 0.217 199 G C 1.428 176.378 174.900 0.084 0.000 1.159 199 G CA 0.873 46.056 45.100 0.138 0.000 0.760 199 G HN 0.403 nan 8.290 nan 0.000 0.550 200 T N -2.438 112.159 114.554 0.071 0.000 2.964 200 T HA 0.277 4.662 4.350 0.058 0.000 0.249 200 T C 1.201 175.903 174.700 0.003 0.000 1.000 200 T CA -0.395 61.722 62.100 0.028 0.000 0.992 200 T CB 0.385 69.262 68.868 0.016 0.000 1.087 200 T HN -0.016 nan 8.240 nan 0.000 0.489 201 R N 2.832 123.333 120.500 0.003 0.000 2.827 201 R HA 0.365 4.739 4.340 0.058 0.000 0.269 201 R C 0.847 177.149 176.300 0.003 0.000 1.048 201 R CA 0.388 56.460 56.100 -0.046 0.000 1.173 201 R CB 0.319 30.643 30.300 0.040 0.000 1.070 201 R HN 0.626 nan 8.270 nan 0.000 0.498 202 S N -0.859 114.840 115.700 -0.002 0.000 2.669 202 S HA 0.112 4.617 4.470 0.058 0.000 0.270 202 S C 1.429 176.053 174.600 0.040 0.000 1.225 202 S CA -0.927 57.286 58.200 0.023 0.000 0.991 202 S CB 1.256 64.464 63.200 0.014 0.000 0.987 202 S HN 0.288 nan 8.310 nan 0.000 0.552 203 V N 2.086 122.013 119.914 0.023 0.000 2.343 203 V HA -0.160 3.994 4.120 0.058 0.000 0.247 203 V C 2.946 179.026 176.094 -0.024 0.000 1.051 203 V CA 2.340 64.643 62.300 0.006 0.000 1.036 203 V CB -1.511 30.326 31.823 0.022 0.000 0.654 203 V HN 1.039 nan 8.190 nan 0.000 0.451 204 S N -0.053 115.646 115.700 -0.002 0.000 2.368 204 S HA -0.302 4.202 4.470 0.058 0.000 0.224 204 S C 1.943 176.521 174.600 -0.036 0.000 1.029 204 S CA 1.762 59.954 58.200 -0.015 0.000 0.988 204 S CB -0.775 62.429 63.200 0.006 0.000 0.838 204 S HN 0.795 nan 8.310 nan 0.000 0.462 205 H N 1.802 120.817 119.070 -0.092 0.000 2.290 205 H HA 0.075 4.666 4.556 0.058 0.000 0.298 205 H C 1.922 177.132 175.328 -0.196 0.000 1.087 205 H CA 1.885 57.867 56.048 -0.110 0.000 1.291 205 H CB -0.536 29.176 29.762 -0.084 0.000 1.369 205 H HN 0.316 nan 8.280 nan 0.000 0.492 206 L N 0.100 121.189 121.223 -0.223 0.000 2.191 206 L HA -0.137 4.238 4.340 0.058 0.000 0.212 206 L C 2.614 178.949 176.870 -0.892 0.000 1.103 206 L CA 1.145 55.645 54.840 -0.567 0.000 0.769 206 L CB -0.240 41.581 42.059 -0.397 0.000 0.908 206 L HN 0.366 nan 8.230 nan 0.000 0.438 207 R N -0.606 119.610 120.500 -0.473 0.000 2.115 207 R HA -0.117 4.257 4.340 0.058 0.000 0.226 207 R C 2.173 178.334 176.300 -0.231 0.000 1.100 207 R CA 0.692 56.607 56.100 -0.308 0.000 0.980 207 R CB -0.183 30.056 30.300 -0.101 0.000 0.875 207 R HN 0.122 nan 8.270 nan 0.000 0.445 208 K N 0.745 120.996 120.400 -0.248 0.000 2.002 208 K HA -0.058 4.297 4.320 0.058 0.000 0.209 208 K C 2.084 178.571 176.600 -0.189 0.000 1.048 208 K CA 0.927 57.103 56.287 -0.185 0.000 0.930 208 K CB -0.703 31.672 32.500 -0.208 0.000 0.714 208 K HN -0.070 nan 8.250 nan 0.000 0.438 209 V N 0.916 120.626 119.914 -0.340 0.000 2.282 209 V HA -0.256 3.899 4.120 0.058 0.000 0.249 209 V C 2.050 178.174 176.094 0.050 0.000 1.057 209 V CA 1.779 63.948 62.300 -0.219 0.000 1.032 209 V CB -0.634 30.970 31.823 -0.365 0.000 0.645 209 V HN 0.102 nan 8.190 nan 0.000 0.447 210 F N 0.476 120.416 119.950 -0.016 0.000 2.202 210 F HA -0.149 4.412 4.527 0.056 0.000 0.301 210 F C 2.260 178.102 175.800 0.071 0.000 1.082 210 F CA 1.218 59.236 58.000 0.031 0.000 1.313 210 F CB -1.167 37.846 39.000 0.021 0.000 1.024 210 F HN 0.246 nan 8.300 nan 0.000 0.495 211 D N -0.091 120.424 120.400 0.191 0.000 2.103 211 D HA -0.111 4.564 4.640 0.058 0.000 0.199 211 D C 2.275 178.616 176.300 0.069 0.000 0.978 211 D CA 1.004 55.067 54.000 0.104 0.000 0.829 211 D CB -0.145 40.680 40.800 0.041 0.000 0.981 211 D HN -0.015 nan 8.370 nan 0.000 0.464 212 K N -0.019 120.411 120.400 0.049 0.000 2.002 212 K HA -0.162 4.193 4.320 0.058 0.000 0.209 212 K C 2.102 178.708 176.600 0.010 0.000 1.048 212 K CA 0.971 57.262 56.287 0.006 0.000 0.930 212 K CB -0.995 31.499 32.500 -0.009 0.000 0.714 212 K HN 0.152 nan 8.250 nan 0.000 0.438 213 Y N 1.207 121.492 120.300 -0.025 0.000 2.132 213 Y HA -0.384 4.200 4.550 0.058 0.000 0.280 213 Y C 1.960 177.771 175.900 -0.147 0.000 1.193 213 Y CA 3.002 61.079 58.100 -0.038 0.000 1.157 213 Y CB -0.348 38.172 38.460 0.100 0.000 0.966 213 Y HN 0.280 nan 8.280 nan 0.000 0.511 214 M N -1.455 118.167 119.600 0.036 0.000 2.288 214 M HA 0.031 4.546 4.480 0.058 0.000 0.266 214 M C 2.147 178.312 176.300 -0.224 0.000 1.072 214 M CA 1.794 57.014 55.300 -0.132 0.000 1.132 214 M CB -1.131 31.494 32.600 0.042 0.000 1.386 214 M HN 0.195 nan 8.290 nan 0.000 0.432 215 T N 1.295 115.758 114.554 -0.152 0.000 2.622 215 T HA -0.182 4.203 4.350 0.058 0.000 0.266 215 T C 1.679 176.219 174.700 -0.267 0.000 1.047 215 T CA 1.674 63.676 62.100 -0.163 0.000 1.159 215 T CB -1.042 67.760 68.868 -0.110 0.000 0.863 215 T HN 0.724 nan 8.240 nan 0.000 0.422 216 I N 0.204 120.570 120.570 -0.340 0.000 3.620 216 I HA 0.349 4.554 4.170 0.058 0.000 0.305 216 I C 1.442 177.060 176.117 -0.832 0.000 1.243 216 I CA 0.694 61.702 61.300 -0.487 0.000 1.196 216 I CB -0.250 37.486 38.000 -0.440 0.000 1.004 216 I HN 0.486 nan 8.210 nan 0.000 0.487 217 S N -0.961 114.261 115.700 -0.797 0.000 2.490 217 S HA 0.342 4.847 4.470 0.058 0.000 0.280 217 S C 1.353 175.471 174.600 -0.803 0.000 1.048 217 S CA 0.600 58.181 58.200 -1.031 0.000 1.263 217 S CB 0.319 62.613 63.200 -1.511 0.000 1.053 217 S HN 0.747 nan 8.310 nan 0.000 0.538 218 G N 1.287 109.752 108.800 -0.558 0.000 2.284 218 G HA2 -0.135 3.860 3.960 0.058 0.000 0.230 218 G HA3 -0.135 3.860 3.960 0.058 0.000 0.230 218 G C -0.017 174.806 174.900 -0.128 0.000 1.021 218 G CA 0.297 45.236 45.100 -0.268 0.000 0.619 218 G HN 1.319 nan 8.290 nan 0.000 0.510 219 F N -0.264 119.715 119.950 0.049 0.000 2.639 219 F HA 0.929 5.490 4.527 0.057 0.000 0.339 219 F C -0.058 175.875 175.800 0.222 0.000 1.071 219 F CA -2.065 56.005 58.000 0.117 0.000 0.994 219 F CB 0.625 39.697 39.000 0.120 0.000 1.341 219 F HN 0.000 nan 8.300 nan 0.000 0.498 220 Q N 1.444 121.521 119.800 0.462 0.000 2.259 220 Q HA 0.274 4.649 4.340 0.058 0.000 0.249 220 Q C 1.302 177.543 176.000 0.402 0.000 0.914 220 Q CA -0.217 55.787 55.803 0.336 0.000 0.904 220 Q CB 2.233 31.073 28.738 0.170 0.000 1.213 220 Q HN 1.010 nan 8.270 nan 0.000 0.428 221 I N 2.175 122.805 120.570 0.100 0.000 2.181 221 I HA -0.409 3.796 4.170 0.058 0.000 0.247 221 I C 1.240 177.364 176.117 0.012 0.000 1.081 221 I CA 1.743 62.938 61.300 -0.174 0.000 1.340 221 I CB 0.310 37.959 38.000 -0.585 0.000 1.036 221 I HN 0.678 nan 8.210 nan 0.000 0.417 222 E N 0.616 120.782 120.200 -0.055 0.000 2.219 222 E HA -0.254 4.130 4.350 0.058 0.000 0.198 222 E C 1.877 178.483 176.600 0.010 0.000 0.998 222 E CA 1.400 57.764 56.400 -0.060 0.000 0.818 222 E CB -0.197 29.465 29.700 -0.064 0.000 0.741 222 E HN 0.628 nan 8.360 nan 0.000 0.477 223 E N -0.455 119.796 120.200 0.085 0.000 2.427 223 E HA -0.063 4.321 4.350 0.058 0.000 0.196 223 E C 1.512 178.088 176.600 -0.040 0.000 1.028 223 E CA 1.202 57.616 56.400 0.022 0.000 0.864 223 E CB 0.051 29.774 29.700 0.039 0.000 0.813 223 E HN 0.315 nan 8.360 nan 0.000 0.514 224 T N -1.969 112.636 114.554 0.085 0.000 3.107 224 T HA 0.152 4.537 4.350 0.058 0.000 0.249 224 T C 1.490 176.310 174.700 0.199 0.000 1.096 224 T CA 0.073 62.249 62.100 0.128 0.000 1.012 224 T CB 0.009 69.091 68.868 0.358 0.000 0.977 224 T HN 0.013 nan 8.240 nan 0.000 0.527 225 I N 0.468 121.084 120.570 0.076 0.000 3.718 225 I HA 0.239 4.443 4.170 0.058 0.000 0.297 225 I C -0.131 175.962 176.117 -0.040 0.000 1.220 225 I CA 0.118 61.413 61.300 -0.007 0.000 1.381 225 I CB 0.328 38.218 38.000 -0.182 0.000 1.238 225 I HN 0.175 nan 8.210 nan 0.000 0.448 226 D N 2.642 123.014 120.400 -0.047 0.000 4.465 226 D HA -0.186 4.488 4.640 0.058 0.000 0.244 226 D C 0.184 176.439 176.300 -0.075 0.000 1.062 226 D CA 0.233 54.202 54.000 -0.053 0.000 1.227 226 D CB 0.076 40.853 40.800 -0.038 0.000 0.829 226 D HN 0.492 nan 8.370 nan 0.000 0.402 227 R N 2.029 122.474 120.500 -0.091 0.000 4.164 227 R HA 0.435 4.810 4.340 0.058 0.000 0.195 227 R C 0.649 176.870 176.300 -0.133 0.000 1.712 227 R CA -0.122 55.907 56.100 -0.118 0.000 1.457 227 R CB 0.664 30.882 30.300 -0.136 0.000 1.387 227 R HN 0.229 nan 8.270 nan 0.000 0.785 228 E N -0.117 120.022 120.200 -0.102 0.000 2.527 228 E HA 0.016 4.401 4.350 0.058 0.000 0.211 228 E C 0.465 177.022 176.600 -0.072 0.000 1.031 228 E CA 0.981 57.324 56.400 -0.094 0.000 1.654 228 E CB 0.557 30.208 29.700 -0.082 0.000 2.873 228 E HN 0.408 nan 8.360 nan 0.000 1.109 229 T N -0.702 113.816 114.554 -0.061 0.000 3.114 229 T HA 0.163 4.547 4.350 0.058 0.000 0.240 229 T C 0.927 175.596 174.700 -0.051 0.000 0.983 229 T CA 0.309 62.379 62.100 -0.050 0.000 1.151 229 T CB -0.518 68.328 68.868 -0.037 0.000 0.974 229 T HN 0.201 nan 8.240 nan 0.000 0.442 230 S N 1.467 117.138 115.700 -0.048 0.000 2.771 230 S HA 0.102 4.607 4.470 0.058 0.000 0.283 230 S C 1.002 175.564 174.600 -0.063 0.000 1.402 230 S CA -0.053 58.119 58.200 -0.048 0.000 1.084 230 S CB -0.665 62.493 63.200 -0.070 0.000 0.724 230 S HN 0.780 nan 8.310 nan 0.000 0.438 231 G N 0.658 109.421 108.800 -0.063 0.000 2.510 231 G HA2 0.383 4.378 3.960 0.058 0.000 0.280 231 G HA3 0.383 4.378 3.960 0.058 0.000 0.280 231 G C 0.900 175.703 174.900 -0.161 0.000 1.386 231 G CA -0.160 44.882 45.100 -0.096 0.000 1.047 231 G HN 0.784 nan 8.290 nan 0.000 0.527 232 N N -0.512 118.027 118.700 -0.268 0.000 2.007 232 N HA -0.172 4.603 4.740 0.058 0.000 0.197 232 N C 2.085 177.429 175.510 -0.277 0.000 1.050 232 N CA 1.683 54.388 53.050 -0.574 0.000 0.856 232 N CB -0.944 36.932 38.487 -1.018 0.000 1.050 232 N HN 0.341 nan 8.380 nan 0.000 0.423 233 L N 0.903 122.100 121.223 -0.043 0.000 1.989 233 L HA -0.164 4.211 4.340 0.058 0.000 0.211 233 L C 2.062 178.905 176.870 -0.045 0.000 1.071 233 L CA 1.946 56.863 54.840 0.127 0.000 0.749 233 L CB -0.886 41.303 42.059 0.215 0.000 0.890 233 L HN 0.129 nan 8.230 nan 0.000 0.431 234 E N -0.737 119.395 120.200 -0.114 0.000 2.110 234 E HA -0.220 4.165 4.350 0.058 0.000 0.193 234 E C 2.185 178.643 176.600 -0.238 0.000 0.988 234 E CA 1.159 57.406 56.400 -0.255 0.000 0.804 234 E CB -0.260 29.326 29.700 -0.192 0.000 0.745 234 E HN 0.520 nan 8.360 nan 0.000 0.458 235 Q N -0.096 119.611 119.800 -0.155 0.000 2.124 235 Q HA -0.128 4.247 4.340 0.058 0.000 0.202 235 Q C 2.285 178.225 176.000 -0.101 0.000 0.977 235 Q CA 0.832 56.563 55.803 -0.120 0.000 0.850 235 Q CB -0.333 28.346 28.738 -0.098 0.000 0.901 235 Q HN 0.284 nan 8.270 nan 0.000 0.429 236 L N 0.072 121.257 121.223 -0.064 0.000 2.044 236 L HA -0.104 4.271 4.340 0.058 0.000 0.205 236 L C 2.044 178.768 176.870 -0.244 0.000 1.075 236 L CA 1.100 55.908 54.840 -0.052 0.000 0.747 236 L CB -0.705 41.415 42.059 0.102 0.000 0.903 236 L HN 0.091 nan 8.230 nan 0.000 0.435 237 L N -0.900 120.102 121.223 -0.368 0.000 2.013 237 L HA -0.232 4.143 4.340 0.058 0.000 0.212 237 L C 2.393 178.885 176.870 -0.630 0.000 1.073 237 L CA 1.639 56.061 54.840 -0.697 0.000 0.753 237 L CB -1.090 40.450 42.059 -0.865 0.000 0.890 237 L HN 0.305 nan 8.230 nan 0.000 0.432 238 L N -0.948 120.011 121.223 -0.441 0.000 2.056 238 L HA -0.085 4.290 4.340 0.058 0.000 0.207 238 L C 2.493 179.195 176.870 -0.281 0.000 1.078 238 L CA 1.946 56.592 54.840 -0.324 0.000 0.749 238 L CB -1.044 40.886 42.059 -0.215 0.000 0.901 238 L HN 0.248 nan 8.230 nan 0.000 0.433 239 A N -1.537 121.111 122.820 -0.286 0.000 1.898 239 A HA -0.123 4.232 4.320 0.058 0.000 0.216 239 A C 2.284 179.525 177.584 -0.571 0.000 1.181 239 A CA 1.803 53.539 52.037 -0.501 0.000 0.620 239 A CB -0.887 17.918 19.000 -0.325 0.000 0.819 239 A HN 0.250 nan 8.150 nan 0.000 0.442 240 V N -0.479 119.207 119.914 -0.379 0.000 2.307 240 V HA -0.217 3.938 4.120 0.058 0.000 0.245 240 V C 2.586 178.583 176.094 -0.161 0.000 1.045 240 V CA 1.948 64.093 62.300 -0.260 0.000 1.024 240 V CB -0.781 30.886 31.823 -0.260 0.000 0.651 240 V HN 0.362 nan 8.190 nan 0.000 0.449 241 V N -0.064 119.698 119.914 -0.253 0.000 2.255 241 V HA -0.320 3.835 4.120 0.058 0.000 0.247 241 V C 2.428 178.453 176.094 -0.115 0.000 1.051 241 V CA 2.336 64.498 62.300 -0.231 0.000 1.018 241 V CB -0.741 30.773 31.823 -0.514 0.000 0.641 241 V HN 0.534 nan 8.190 nan 0.000 0.445 242 K N -0.119 120.183 120.400 -0.163 0.000 2.147 242 K HA -0.126 4.229 4.320 0.058 0.000 0.205 242 K C 2.309 178.893 176.600 -0.027 0.000 1.049 242 K CA 1.662 57.911 56.287 -0.064 0.000 0.936 242 K CB -0.289 32.217 32.500 0.010 0.000 0.722 242 K HN 0.325 nan 8.250 nan 0.000 0.446 243 S N 0.550 116.163 115.700 -0.146 0.000 2.461 243 S HA 0.055 4.560 4.470 0.058 0.000 0.228 243 S C 1.722 176.346 174.600 0.039 0.000 1.005 243 S CA 0.422 58.581 58.200 -0.069 0.000 0.942 243 S CB 0.023 63.114 63.200 -0.181 0.000 0.776 243 S HN 0.164 nan 8.310 nan 0.000 0.514 244 I N 1.860 122.483 120.570 0.088 0.000 2.233 244 I HA -0.081 4.124 4.170 0.058 0.000 0.243 244 I C 2.335 178.546 176.117 0.157 0.000 1.093 244 I CA 1.314 62.713 61.300 0.164 0.000 1.380 244 I CB -0.792 37.408 38.000 0.333 0.000 1.067 244 I HN 0.270 nan 8.210 nan 0.000 0.413 245 R N 0.269 120.880 120.500 0.186 0.000 2.092 245 R HA -0.030 4.345 4.340 0.058 0.000 0.231 245 R C 0.640 177.004 176.300 0.106 0.000 1.119 245 R CA 0.985 57.176 56.100 0.152 0.000 0.970 245 R CB -0.075 30.309 30.300 0.140 0.000 0.864 245 R HN 0.258 nan 8.270 nan 0.000 0.440 246 S N -1.086 114.677 115.700 0.105 0.000 2.467 246 S HA 0.140 4.645 4.470 0.058 0.000 0.320 246 S C 0.500 175.182 174.600 0.136 0.000 0.940 246 S CA -0.740 57.523 58.200 0.104 0.000 0.896 246 S CB 0.205 63.458 63.200 0.089 0.000 1.172 246 S HN 0.136 nan 8.310 nan 0.000 0.450 247 I N 4.266 124.916 120.570 0.133 0.000 2.099 247 I HA -0.058 4.146 4.170 0.058 0.000 0.239 247 I C -0.687 175.544 176.117 0.190 0.000 1.066 247 I CA 1.083 62.487 61.300 0.174 0.000 1.324 247 I CB -1.225 36.857 38.000 0.137 0.000 1.037 247 I HN 0.481 nan 8.210 nan 0.000 0.401 248 P HA -0.171 nan 4.420 nan 0.000 0.218 248 P C 1.362 178.743 177.300 0.136 0.000 1.148 248 P CA 1.872 65.050 63.100 0.130 0.000 0.822 248 P CB -0.081 31.683 31.700 0.106 0.000 0.784 249 A N -1.465 121.436 122.820 0.135 0.000 1.929 249 A HA -0.198 4.157 4.320 0.058 0.000 0.216 249 A C 2.292 179.982 177.584 0.176 0.000 1.176 249 A CA 1.217 53.325 52.037 0.118 0.000 0.628 249 A CB -1.718 17.328 19.000 0.077 0.000 0.816 249 A HN 0.157 nan 8.150 nan 0.000 0.444 250 Y N 0.032 120.385 120.300 0.088 0.000 2.220 250 Y HA -0.077 4.508 4.550 0.058 0.000 0.291 250 Y C 1.806 177.783 175.900 0.129 0.000 1.129 250 Y CA 1.255 59.413 58.100 0.098 0.000 1.161 250 Y CB -0.203 38.299 38.460 0.071 0.000 0.997 250 Y HN 0.168 nan 8.280 nan 0.000 0.522 251 L N 0.342 121.545 121.223 -0.033 0.000 2.141 251 L HA -0.056 4.318 4.340 0.058 0.000 0.209 251 L C 2.648 179.532 176.870 0.022 0.000 1.094 251 L CA 1.704 56.491 54.840 -0.088 0.000 0.763 251 L CB -1.934 40.154 42.059 0.048 0.000 0.908 251 L HN 0.384 nan 8.230 nan 0.000 0.437 252 A N -1.063 121.839 122.820 0.138 0.000 1.933 252 A HA -0.216 4.139 4.320 0.058 0.000 0.218 252 A C 2.349 180.120 177.584 0.312 0.000 1.175 252 A CA 1.553 53.781 52.037 0.318 0.000 0.628 252 A CB -0.417 18.794 19.000 0.352 0.000 0.814 252 A HN 0.459 nan 8.150 nan 0.000 0.444 253 E N -0.829 119.504 120.200 0.221 0.000 2.107 253 E HA -0.122 4.262 4.350 0.058 0.000 0.191 253 E C 1.913 178.605 176.600 0.153 0.000 0.982 253 E CA 1.401 57.949 56.400 0.247 0.000 0.809 253 E CB -0.049 29.827 29.700 0.294 0.000 0.756 253 E HN 0.580 nan 8.360 nan 0.000 0.459 254 T N 1.490 116.043 114.554 -0.001 0.000 2.746 254 T HA -0.153 4.232 4.350 0.058 0.000 0.267 254 T C 1.681 176.407 174.700 0.042 0.000 1.039 254 T CA 0.677 62.758 62.100 -0.032 0.000 1.142 254 T CB -0.120 68.610 68.868 -0.230 0.000 0.866 254 T HN 0.059 nan 8.240 nan 0.000 0.444 255 L N 0.126 121.394 121.223 0.075 0.000 2.083 255 L HA 0.021 4.395 4.340 0.058 0.000 0.209 255 L C 2.045 178.974 176.870 0.098 0.000 1.083 255 L CA 1.491 56.394 54.840 0.105 0.000 0.752 255 L CB -1.187 40.970 42.059 0.163 0.000 0.899 255 L HN 0.341 nan 8.230 nan 0.000 0.433 256 Y N -1.104 119.133 120.300 -0.104 0.000 2.145 256 Y HA -0.302 4.282 4.550 0.056 0.000 0.286 256 Y C 2.284 177.886 175.900 -0.496 0.000 1.145 256 Y CA 1.754 59.539 58.100 -0.526 0.000 1.148 256 Y CB -0.433 37.106 38.460 -1.533 0.000 0.981 256 Y HN 0.198 nan 8.280 nan 0.000 0.507 257 Y N -0.451 119.754 120.300 -0.159 0.000 2.571 257 Y HA 0.075 4.662 4.550 0.062 0.000 0.294 257 Y C 2.306 178.116 175.900 -0.150 0.000 1.141 257 Y CA 0.607 58.602 58.100 -0.176 0.000 1.308 257 Y CB -0.610 37.824 38.460 -0.044 0.000 1.002 257 Y HN 0.259 nan 8.280 nan 0.000 0.551 258 A N -1.190 121.618 122.820 -0.019 0.000 2.178 258 A HA 0.063 4.417 4.320 0.058 0.000 0.211 258 A C 1.884 179.438 177.584 -0.051 0.000 1.157 258 A CA 0.914 52.945 52.037 -0.011 0.000 0.780 258 A CB -0.213 18.793 19.000 0.011 0.000 0.828 258 A HN 0.432 nan 8.150 nan 0.000 0.476 259 M N -1.461 118.060 119.600 -0.132 0.000 2.777 259 M HA 0.166 4.680 4.480 0.058 0.000 0.244 259 M C 0.675 176.849 176.300 -0.209 0.000 1.457 259 M CA 0.033 55.250 55.300 -0.138 0.000 1.174 259 M CB 0.192 32.718 32.600 -0.124 0.000 1.321 259 M HN 0.188 nan 8.290 nan 0.000 0.546 260 K N 2.216 122.379 120.400 -0.395 0.000 2.473 260 K HA 0.264 4.619 4.320 0.058 0.000 0.277 260 K C 0.289 176.765 176.600 -0.207 0.000 1.052 260 K CA 1.308 57.315 56.287 -0.467 0.000 1.114 260 K CB -0.184 31.776 32.500 -0.899 0.000 0.869 260 K HN 0.394 nan 8.250 nan 0.000 0.481 261 G N 2.474 111.187 108.800 -0.145 0.000 2.472 261 G HA2 -0.000 3.994 3.960 0.058 0.000 0.205 261 G HA3 -0.000 3.994 3.960 0.058 0.000 0.205 261 G C -0.777 174.091 174.900 -0.053 0.000 1.270 261 G CA -0.504 44.553 45.100 -0.071 0.000 0.974 261 G HN 1.018 nan 8.290 nan 0.000 0.542 262 A N 0.216 123.017 122.820 -0.032 0.000 2.347 262 A HA 0.866 5.221 4.320 0.058 0.000 0.287 262 A C 1.531 179.106 177.584 -0.015 0.000 1.199 262 A CA 1.792 53.817 52.037 -0.020 0.000 0.851 262 A CB -0.158 18.834 19.000 -0.013 0.000 1.118 262 A HN 2.863 nan 8.150 nan 0.000 0.525 263 G N 1.870 110.663 108.800 -0.011 0.000 2.725 263 G HA2 0.194 4.189 3.960 0.058 0.000 0.220 263 G HA3 0.194 4.189 3.960 0.058 0.000 0.220 263 G C -0.266 174.633 174.900 -0.002 0.000 1.357 263 G CA -0.246 44.853 45.100 -0.000 0.000 0.866 263 G HN 1.729 nan 8.290 nan 0.000 0.548 264 T N -0.436 114.128 114.554 0.017 0.000 2.923 264 T HA 0.506 4.891 4.350 0.058 0.000 0.311 264 T C -1.241 173.486 174.700 0.045 0.000 1.183 264 T CA -0.145 61.972 62.100 0.027 0.000 1.020 264 T CB 2.088 70.995 68.868 0.066 0.000 1.165 264 T HN 0.827 nan 8.240 nan 0.000 0.482 265 D N 1.345 121.773 120.400 0.046 0.000 2.522 265 D HA 0.150 4.825 4.640 0.058 0.000 0.218 265 D C 0.714 177.078 176.300 0.107 0.000 1.149 265 D CA -0.410 53.629 54.000 0.065 0.000 0.981 265 D CB 0.112 40.939 40.800 0.045 0.000 1.041 265 D HN 0.385 nan 8.370 nan 0.000 0.518 266 D N 1.084 121.563 120.400 0.132 0.000 2.182 266 D HA -0.236 4.439 4.640 0.058 0.000 0.201 266 D C 1.325 177.777 176.300 0.254 0.000 0.986 266 D CA 0.895 55.015 54.000 0.200 0.000 0.847 266 D CB 0.124 41.020 40.800 0.159 0.000 0.942 266 D HN 0.543 nan 8.370 nan 0.000 0.467 267 H N 1.269 120.394 119.070 0.093 0.000 2.293 267 H HA -0.081 4.510 4.556 0.058 0.000 0.300 267 H C 1.930 177.324 175.328 0.111 0.000 1.082 267 H CA 1.949 58.060 56.048 0.104 0.000 1.308 267 H CB -0.431 29.386 29.762 0.091 0.000 1.375 267 H HN -0.049 nan 8.280 nan 0.000 0.495 268 T N 1.392 115.958 114.554 0.019 0.000 2.674 268 T HA -0.150 4.234 4.350 0.058 0.000 0.265 268 T C 2.148 176.862 174.700 0.023 0.000 1.039 268 T CA 1.327 63.397 62.100 -0.050 0.000 1.150 268 T CB -0.603 68.254 68.868 -0.018 0.000 0.864 268 T HN 0.206 nan 8.240 nan 0.000 0.427 269 L N 0.758 122.023 121.223 0.071 0.000 2.079 269 L HA -0.023 4.352 4.340 0.058 0.000 0.210 269 L C 2.054 178.977 176.870 0.088 0.000 1.081 269 L CA 1.507 56.385 54.840 0.065 0.000 0.752 269 L CB -0.628 41.472 42.059 0.068 0.000 0.896 269 L HN 0.293 nan 8.230 nan 0.000 0.433 270 I N -0.991 119.681 120.570 0.171 0.000 2.162 270 I HA -0.241 3.964 4.170 0.058 0.000 0.238 270 I C 2.732 178.968 176.117 0.198 0.000 1.076 270 I CA 1.314 62.741 61.300 0.212 0.000 1.353 270 I CB -0.438 37.752 38.000 0.316 0.000 1.063 270 I HN 0.258 nan 8.210 nan 0.000 0.408 271 R N 0.846 121.478 120.500 0.220 0.000 2.103 271 R HA -0.189 4.186 4.340 0.058 0.000 0.242 271 R C 2.159 178.566 176.300 0.177 0.000 1.142 271 R CA 1.989 58.233 56.100 0.240 0.000 0.960 271 R CB -0.303 30.002 30.300 0.010 0.000 0.858 271 R HN 0.216 nan 8.270 nan 0.000 0.439 272 V N 1.029 120.998 119.914 0.090 0.000 2.453 272 V HA -0.217 3.938 4.120 0.058 0.000 0.247 272 V C 2.529 178.655 176.094 0.054 0.000 1.048 272 V CA 1.390 63.732 62.300 0.070 0.000 1.049 272 V CB -0.280 31.565 31.823 0.036 0.000 0.672 272 V HN 0.326 nan 8.190 nan 0.000 0.457 273 M N -0.611 119.009 119.600 0.034 0.000 2.132 273 M HA -0.101 4.413 4.480 0.058 0.000 0.263 273 M C 2.253 178.547 176.300 -0.010 0.000 1.065 273 M CA 1.557 56.858 55.300 0.003 0.000 1.122 273 M CB -0.915 31.673 32.600 -0.020 0.000 1.365 273 M HN 0.270 nan 8.290 nan 0.000 0.411 274 V N 0.796 120.693 119.914 -0.028 0.000 2.229 274 V HA -0.232 3.923 4.120 0.058 0.000 0.243 274 V C 2.669 178.689 176.094 -0.123 0.000 1.042 274 V CA 2.159 64.382 62.300 -0.129 0.000 1.000 274 V CB -1.186 30.480 31.823 -0.262 0.000 0.637 274 V HN 0.595 nan 8.190 nan 0.000 0.446 275 S N 0.586 116.253 115.700 -0.055 0.000 2.402 275 S HA -0.236 4.269 4.470 0.058 0.000 0.233 275 S C 1.794 176.438 174.600 0.072 0.000 1.030 275 S CA 1.407 59.651 58.200 0.073 0.000 1.003 275 S CB -0.338 63.034 63.200 0.288 0.000 0.813 275 S HN 0.549 nan 8.310 nan 0.000 0.477 276 R N 0.909 121.442 120.500 0.056 0.000 2.472 276 R HA 0.274 4.648 4.340 0.058 0.000 0.279 276 R C 2.077 178.405 176.300 0.047 0.000 0.953 276 R CA 0.729 56.866 56.100 0.061 0.000 1.088 276 R CB -0.208 30.134 30.300 0.070 0.000 1.197 276 R HN 0.720 nan 8.270 nan 0.000 0.536 277 S N 0.665 116.379 115.700 0.023 0.000 2.419 277 S HA -0.110 4.395 4.470 0.058 0.000 0.235 277 S C 1.207 175.824 174.600 0.028 0.000 1.019 277 S CA 1.047 59.258 58.200 0.018 0.000 0.982 277 S CB 0.010 63.205 63.200 -0.009 0.000 0.789 277 S HN 0.342 nan 8.310 nan 0.000 0.490 278 E N -0.385 119.831 120.200 0.026 0.000 2.693 278 E HA 0.432 4.817 4.350 0.058 0.000 0.214 278 E C 0.497 177.119 176.600 0.038 0.000 0.990 278 E CA -0.066 56.349 56.400 0.026 0.000 1.047 278 E CB 0.438 30.144 29.700 0.010 0.000 1.039 278 E HN 0.559 nan 8.360 nan 0.000 0.475 279 I N 0.251 120.854 120.570 0.054 0.000 3.809 279 I HA 0.022 4.227 4.170 0.058 0.000 0.245 279 I C 0.595 176.760 176.117 0.080 0.000 1.119 279 I CA 0.156 61.494 61.300 0.063 0.000 1.597 279 I CB 0.548 38.589 38.000 0.069 0.000 1.605 279 I HN -0.042 nan 8.210 nan 0.000 0.441 280 D N 0.274 120.730 120.400 0.094 0.000 2.582 280 D HA 0.113 4.787 4.640 0.058 0.000 0.246 280 D C 1.548 177.925 176.300 0.127 0.000 1.334 280 D CA -0.158 53.913 54.000 0.119 0.000 0.805 280 D CB -0.334 40.533 40.800 0.111 0.000 1.087 280 D HN 0.152 nan 8.370 nan 0.000 0.499 281 L N -0.204 121.086 121.223 0.112 0.000 2.081 281 L HA -0.166 4.209 4.340 0.058 0.000 0.212 281 L C 1.897 178.833 176.870 0.110 0.000 1.080 281 L CA 1.322 56.217 54.840 0.092 0.000 0.754 281 L CB -0.295 41.807 42.059 0.071 0.000 0.893 281 L HN 0.089 nan 8.230 nan 0.000 0.433 282 F N 1.174 121.141 119.950 0.030 0.000 2.102 282 F HA -0.266 4.253 4.527 -0.013 0.000 0.298 282 F C 2.035 177.861 175.800 0.043 0.000 1.105 282 F CA 2.279 60.297 58.000 0.030 0.000 1.239 282 F CB -0.246 38.769 39.000 0.024 0.000 0.991 282 F HN 0.162 nan 8.300 nan 0.000 0.474 283 N N 0.669 119.444 118.700 0.124 0.000 2.142 283 N HA -0.147 4.628 4.740 0.058 0.000 0.186 283 N C 1.938 177.451 175.510 0.006 0.000 1.023 283 N CA 1.832 54.921 53.050 0.065 0.000 0.852 283 N CB -0.337 38.241 38.487 0.151 0.000 0.998 283 N HN 0.330 nan 8.380 nan 0.000 0.424 284 I N 0.488 121.082 120.570 0.040 0.000 2.286 284 I HA -0.220 3.984 4.170 0.058 0.000 0.248 284 I C 2.429 178.579 176.117 0.055 0.000 1.115 284 I CA 0.906 62.250 61.300 0.074 0.000 1.392 284 I CB -0.163 37.884 38.000 0.079 0.000 1.065 284 I HN 0.137 nan 8.210 nan 0.000 0.418 285 R N 0.823 121.283 120.500 -0.066 0.000 2.073 285 R HA -0.171 4.204 4.340 0.058 0.000 0.234 285 R C 2.360 178.607 176.300 -0.088 0.000 1.134 285 R CA 1.313 57.338 56.100 -0.124 0.000 0.952 285 R CB 0.030 30.186 30.300 -0.240 0.000 0.850 285 R HN 0.142 nan 8.270 nan 0.000 0.433 286 K N 0.551 120.829 120.400 -0.202 0.000 2.002 286 K HA -0.122 4.232 4.320 0.058 0.000 0.209 286 K C 1.926 178.513 176.600 -0.021 0.000 1.048 286 K CA 1.246 57.444 56.287 -0.148 0.000 0.930 286 K CB -0.390 32.002 32.500 -0.179 0.000 0.714 286 K HN 0.143 nan 8.250 nan 0.000 0.438 287 E N 0.290 120.498 120.200 0.014 0.000 2.058 287 E HA -0.161 4.224 4.350 0.058 0.000 0.194 287 E C 1.958 178.571 176.600 0.022 0.000 0.997 287 E CA 0.749 57.159 56.400 0.016 0.000 0.801 287 E CB -0.454 29.276 29.700 0.051 0.000 0.746 287 E HN 0.241 nan 8.360 nan 0.000 0.450 288 F N 2.054 122.009 119.950 0.009 0.000 2.043 288 F HA -0.287 4.272 4.527 0.053 0.000 0.297 288 F C 2.646 178.513 175.800 0.111 0.000 1.121 288 F CA 2.286 60.378 58.000 0.154 0.000 1.199 288 F CB -0.205 38.877 39.000 0.136 0.000 0.968 288 F HN -0.033 nan 8.300 nan 0.000 0.478 289 R N 1.210 121.934 120.500 0.373 0.000 2.073 289 R HA -0.196 4.179 4.340 0.058 0.000 0.234 289 R C 2.216 178.544 176.300 0.048 0.000 1.134 289 R CA 2.346 58.577 56.100 0.218 0.000 0.952 289 R CB -0.980 29.398 30.300 0.129 0.000 0.850 289 R HN 0.418 nan 8.270 nan 0.000 0.433 290 K N -0.238 120.150 120.400 -0.019 0.000 2.026 290 K HA -0.103 4.252 4.320 0.058 0.000 0.208 290 K C 1.320 177.803 176.600 -0.195 0.000 1.048 290 K CA 1.808 58.044 56.287 -0.085 0.000 0.929 290 K CB -0.137 32.312 32.500 -0.085 0.000 0.713 290 K HN 0.274 nan 8.250 nan 0.000 0.439 291 N N -0.513 117.976 118.700 -0.353 0.000 2.416 291 N HA -0.047 4.727 4.740 0.058 0.000 0.177 291 N C 0.748 175.693 175.510 -0.941 0.000 1.036 291 N CA 0.892 53.523 53.050 -0.698 0.000 0.901 291 N CB 0.175 38.049 38.487 -1.022 0.000 0.976 291 N HN 0.199 nan 8.380 nan 0.000 0.444 292 F N -0.205 119.515 119.950 -0.384 0.000 2.706 292 F HA 0.475 5.033 4.527 0.051 0.000 0.313 292 F C 1.198 176.882 175.800 -0.194 0.000 1.096 292 F CA -0.322 57.403 58.000 -0.460 0.000 1.219 292 F CB 0.056 38.511 39.000 -0.907 0.000 1.051 292 F HN -0.126 nan 8.300 nan 0.000 0.568 293 A N 0.339 123.157 122.820 -0.003 0.000 2.861 293 A HA -0.227 4.128 4.320 0.058 0.000 0.261 293 A C 0.677 178.324 177.584 0.105 0.000 1.351 293 A CA 1.514 53.574 52.037 0.038 0.000 0.904 293 A CB -2.100 16.912 19.000 0.019 0.000 1.076 293 A HN 0.396 nan 8.150 nan 0.000 0.729 294 T N -0.540 114.128 114.554 0.190 0.000 2.956 294 T HA 0.581 4.965 4.350 0.058 0.000 0.312 294 T C -0.090 174.829 174.700 0.364 0.000 1.151 294 T CA 0.703 62.946 62.100 0.239 0.000 1.024 294 T CB 1.345 70.349 68.868 0.226 0.000 1.140 294 T HN 1.830 nan 8.240 nan 0.000 0.473 295 S N 3.880 119.716 115.700 0.227 0.000 2.562 295 S HA 0.183 4.688 4.470 0.058 0.000 0.281 295 S C 1.460 176.088 174.600 0.047 0.000 1.333 295 S CA -0.559 57.728 58.200 0.145 0.000 1.052 295 S CB 0.742 63.993 63.200 0.084 0.000 0.884 295 S HN 0.725 nan 8.310 nan 0.000 0.506 296 L N 3.644 124.691 121.223 -0.293 0.000 2.083 296 L HA 0.012 4.386 4.340 0.058 0.000 0.209 296 L C 2.026 178.731 176.870 -0.274 0.000 1.083 296 L CA 1.842 56.234 54.840 -0.746 0.000 0.752 296 L CB -1.362 40.176 42.059 -0.869 0.000 0.899 296 L HN 0.935 nan 8.230 nan 0.000 0.433 297 Y N -0.246 119.917 120.300 -0.228 0.000 2.207 297 Y HA -0.257 4.343 4.550 0.083 0.000 0.287 297 Y C 2.478 178.319 175.900 -0.098 0.000 1.156 297 Y CA 1.990 60.006 58.100 -0.140 0.000 1.182 297 Y CB -0.291 38.115 38.460 -0.090 0.000 0.979 297 Y HN 0.293 nan 8.280 nan 0.000 0.521 298 S N -0.110 115.703 115.700 0.188 0.000 2.395 298 S HA -0.130 4.374 4.470 0.058 0.000 0.225 298 S C 2.013 176.623 174.600 0.016 0.000 1.027 298 S CA 1.247 59.524 58.200 0.128 0.000 0.965 298 S CB -0.247 63.050 63.200 0.161 0.000 0.812 298 S HN 0.475 nan 8.310 nan 0.000 0.482 299 M N 0.705 120.306 119.600 0.002 0.000 2.132 299 M HA -0.012 4.503 4.480 0.058 0.000 0.263 299 M C 1.942 178.191 176.300 -0.086 0.000 1.065 299 M CA 1.350 56.644 55.300 -0.009 0.000 1.122 299 M CB -0.509 32.131 32.600 0.067 0.000 1.365 299 M HN 0.291 nan 8.290 nan 0.000 0.411 300 I N 0.260 120.736 120.570 -0.158 0.000 2.179 300 I HA -0.351 3.854 4.170 0.058 0.000 0.242 300 I C 2.472 178.464 176.117 -0.209 0.000 1.088 300 I CA 1.441 62.617 61.300 -0.207 0.000 1.357 300 I CB -0.500 37.325 38.000 -0.290 0.000 1.051 300 I HN 0.293 nan 8.210 nan 0.000 0.409 301 K N 1.255 121.506 120.400 -0.248 0.000 2.152 301 K HA -0.160 4.195 4.320 0.058 0.000 0.206 301 K C 1.860 178.395 176.600 -0.108 0.000 1.048 301 K CA 1.738 57.899 56.287 -0.210 0.000 0.933 301 K CB -0.330 32.029 32.500 -0.235 0.000 0.721 301 K HN 0.393 nan 8.250 nan 0.000 0.447 302 G N -0.453 108.303 108.800 -0.073 0.000 3.042 302 G HA2 -0.065 3.930 3.960 0.058 0.000 0.212 302 G HA3 -0.065 3.930 3.960 0.058 0.000 0.212 302 G C 0.458 175.335 174.900 -0.038 0.000 1.166 302 G CA 0.202 45.278 45.100 -0.040 0.000 0.767 302 G HN 0.321 nan 8.290 nan 0.000 0.546 303 D N -0.665 119.704 120.400 -0.052 0.000 2.454 303 D HA 0.148 4.822 4.640 0.058 0.000 0.214 303 D C 1.278 177.578 176.300 0.000 0.000 1.088 303 D CA 0.545 54.527 54.000 -0.030 0.000 0.855 303 D CB 0.906 41.681 40.800 -0.041 0.000 1.025 303 D HN 0.328 nan 8.370 nan 0.000 0.502 304 T N -2.290 112.249 114.554 -0.025 0.000 2.907 304 T HA 0.782 5.167 4.350 0.058 0.000 0.290 304 T C -0.260 174.449 174.700 0.014 0.000 1.066 304 T CA -0.666 61.451 62.100 0.030 0.000 1.012 304 T CB 2.063 70.863 68.868 -0.113 0.000 1.184 304 T HN -0.056 nan 8.240 nan 0.000 0.522 305 S N -1.117 114.630 115.700 0.079 0.000 2.625 305 S HA 0.877 5.382 4.470 0.058 0.000 0.271 305 S C 0.493 175.120 174.600 0.044 0.000 1.161 305 S CA -0.213 58.005 58.200 0.029 0.000 0.820 305 S CB 0.996 64.208 63.200 0.019 0.000 1.137 305 S HN 2.472 nan 8.310 nan 0.000 0.470 306 G N 1.406 110.195 108.800 -0.018 0.000 2.553 306 G HA2 -0.213 3.782 3.960 0.058 0.000 0.242 306 G HA3 -0.213 3.782 3.960 0.058 0.000 0.242 306 G C -0.044 174.778 174.900 -0.131 0.000 1.277 306 G CA 0.479 45.539 45.100 -0.067 0.000 0.910 306 G HN 0.786 nan 8.290 nan 0.000 0.576 307 D N -0.766 119.464 120.400 -0.283 0.000 2.224 307 D HA -0.035 4.640 4.640 0.058 0.000 0.205 307 D C 1.870 178.011 176.300 -0.266 0.000 0.965 307 D CA 1.685 55.372 54.000 -0.521 0.000 0.852 307 D CB -0.090 39.960 40.800 -1.249 0.000 0.947 307 D HN 0.400 nan 8.370 nan 0.000 0.494 308 Y N 2.565 122.756 120.300 -0.182 0.000 2.053 308 Y HA -0.259 4.329 4.550 0.063 0.000 0.277 308 Y C 2.309 178.220 175.900 0.018 0.000 1.159 308 Y CA 1.634 59.787 58.100 0.088 0.000 1.125 308 Y CB -0.314 38.192 38.460 0.076 0.000 0.969 308 Y HN -0.198 nan 8.280 nan 0.000 0.492 309 K N 0.368 120.716 120.400 -0.086 0.000 2.032 309 K HA -0.294 4.061 4.320 0.058 0.000 0.209 309 K C 2.376 178.865 176.600 -0.184 0.000 1.048 309 K CA 2.102 58.260 56.287 -0.214 0.000 0.927 309 K CB -0.318 32.102 32.500 -0.133 0.000 0.712 309 K HN 0.315 nan 8.250 nan 0.000 0.441 310 K N 0.151 120.477 120.400 -0.124 0.000 2.009 310 K HA -0.173 4.182 4.320 0.058 0.000 0.210 310 K C 1.940 178.504 176.600 -0.061 0.000 1.049 310 K CA 1.641 57.872 56.287 -0.094 0.000 0.929 310 K CB -0.318 32.126 32.500 -0.093 0.000 0.714 310 K HN 0.255 nan 8.250 nan 0.000 0.440 311 A N 0.846 123.662 122.820 -0.007 0.000 1.933 311 A HA -0.118 4.237 4.320 0.058 0.000 0.218 311 A C 2.152 179.718 177.584 -0.030 0.000 1.175 311 A CA 1.459 53.524 52.037 0.047 0.000 0.628 311 A CB -0.610 18.509 19.000 0.199 0.000 0.814 311 A HN 0.361 nan 8.150 nan 0.000 0.444 312 L N -0.701 120.450 121.223 -0.121 0.000 2.109 312 L HA -0.106 4.269 4.340 0.058 0.000 0.207 312 L C 2.476 179.241 176.870 -0.175 0.000 1.086 312 L CA 0.704 55.434 54.840 -0.183 0.000 0.760 312 L CB -0.404 41.454 42.059 -0.334 0.000 0.910 312 L HN 0.380 nan 8.230 nan 0.000 0.437 313 L N -0.574 120.527 121.223 -0.204 0.000 2.093 313 L HA -0.207 4.168 4.340 0.058 0.000 0.208 313 L C 2.463 179.316 176.870 -0.028 0.000 1.085 313 L CA 1.113 55.810 54.840 -0.238 0.000 0.755 313 L CB -0.393 41.469 42.059 -0.329 0.000 0.904 313 L HN 0.299 nan 8.230 nan 0.000 0.435 314 L N -0.927 120.291 121.223 -0.007 0.000 2.093 314 L HA -0.214 4.160 4.340 0.058 0.000 0.208 314 L C 2.475 179.367 176.870 0.036 0.000 1.085 314 L CA 0.595 55.459 54.840 0.040 0.000 0.755 314 L CB -0.381 41.698 42.059 0.034 0.000 0.904 314 L HN 0.230 nan 8.230 nan 0.000 0.435 315 L N -0.655 120.571 121.223 0.006 0.000 2.201 315 L HA -0.199 4.175 4.340 0.058 0.000 0.212 315 L C 2.585 179.466 176.870 0.018 0.000 1.105 315 L CA 1.333 56.176 54.840 0.006 0.000 0.775 315 L CB -0.691 41.356 42.059 -0.020 0.000 0.913 315 L HN 0.356 nan 8.230 nan 0.000 0.440 316 C N -0.216 119.091 119.300 0.013 0.000 2.453 316 C HA 0.126 4.621 4.460 0.058 0.000 0.277 316 C C 2.067 177.113 174.990 0.093 0.000 1.262 316 C CA 0.882 59.919 59.018 0.032 0.000 1.718 316 C CB -1.284 26.465 27.740 0.015 0.000 2.031 316 C HN 0.794 nan 8.230 nan 0.000 0.480 317 G N 0.743 109.618 108.800 0.124 0.000 2.176 317 G HA2 -0.200 3.795 3.960 0.058 0.000 0.252 317 G HA3 -0.200 3.795 3.960 0.058 0.000 0.252 317 G C -0.109 174.857 174.900 0.111 0.000 1.024 317 G CA 0.894 46.069 45.100 0.123 0.000 0.755 317 G HN 0.912 nan 8.290 nan 0.000 0.507 318 E N -1.256 119.013 120.200 0.116 0.000 2.412 318 E HA 0.291 4.675 4.350 0.058 0.000 0.283 318 E C -2.110 174.359 176.600 -0.219 0.000 1.160 318 E CA -0.767 55.598 56.400 -0.058 0.000 0.918 318 E CB 0.714 30.425 29.700 0.017 0.000 1.194 318 E HN 0.037 nan 8.360 nan 0.000 0.428 319 D N 1.891 122.016 120.400 -0.459 0.000 2.274 319 D HA 0.247 4.922 4.640 0.058 0.000 0.239 319 D C -0.948 175.243 176.300 -0.183 0.000 1.104 319 D CA -0.006 53.714 54.000 -0.467 0.000 0.840 319 D CB 0.810 41.203 40.800 -0.678 0.000 1.100 319 D HN 0.314 nan 8.370 nan 0.000 0.477 320 D N 0.000 120.345 120.400 -0.092 0.000 6.856 320 D HA 0.000 4.675 4.640 0.058 0.000 0.175 320 D CA 0.000 53.969 54.000 -0.052 0.000 0.868 320 D CB 0.000 40.766 40.800 -0.057 0.000 0.688 320 D HN 0.000 nan 8.370 nan 0.000 0.683