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 1q52_1_I DATA FIRST_RESID 18 DATA SEQUENCE NPFDAKAWRL VDGFDDLTDI TYHRHVDDAT VRVAFNRPEV RNAFRPHTVD DATA SEQUENCE ELYRVLDHAR MSPDVGVVLL TGNGPSPKDG GWAFCSGGDX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXHIL EVQRLIRFMP KVVICLVNGW AAGGGHSLHV DATA SEQUENCE VCDLTLASRE YARFKQTDAD VGSFDGGYGS AYLARQVGQK FAREIFFLGR DATA SEQUENCE TYTAEQMHQM GAVNAVAEHA ELETVGLQWA AEINAKSPQA QRMLKFAFNL DATA SEQUENCE LDDGLVGQQL FAGEATRLAY MTDEAVEGRD AFLQKRPPDW SPFPRYF 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 18 N HA 0.000 nan 4.740 nan 0.000 0.220 18 N C 0.000 175.552 175.510 0.069 0.000 1.280 18 N CA 0.000 53.198 53.050 0.246 0.000 0.885 18 N CB 0.000 38.687 38.487 0.334 0.000 1.341 19 P HA -0.021 nan 4.420 nan 0.000 0.220 19 P C 0.591 177.945 177.300 0.090 0.000 1.148 19 P CA 0.459 63.493 63.100 -0.109 0.000 0.803 19 P CB 0.066 31.582 31.700 -0.307 0.000 0.782 20 F N 2.755 122.712 119.950 0.011 0.000 2.541 20 F HA 0.153 4.680 4.527 0.001 0.000 0.378 20 F C 0.232 176.090 175.800 0.097 0.000 1.068 20 F CA -0.985 57.043 58.000 0.047 0.000 1.199 20 F CB -0.158 38.848 39.000 0.009 0.000 1.091 20 F HN -0.226 nan 8.300 nan 0.000 0.555 21 D N 5.615 125.766 120.400 -0.416 0.000 2.485 21 D HA 0.350 4.990 4.640 0.001 0.000 0.229 21 D C 0.873 176.741 176.300 -0.719 0.000 1.101 21 D CA 0.035 53.778 54.000 -0.428 0.000 0.906 21 D CB 1.048 41.758 40.800 -0.150 0.000 1.019 21 D HN 0.634 nan 8.370 nan 0.000 0.516 22 A N 4.563 126.806 122.820 -0.961 0.000 2.042 22 A HA -0.228 4.092 4.320 0.001 0.000 0.222 22 A C 1.903 179.360 177.584 -0.211 0.000 1.167 22 A CA 1.280 52.953 52.037 -0.607 0.000 0.649 22 A CB -0.304 18.577 19.000 -0.197 0.000 0.809 22 A HN 0.584 nan 8.150 nan 0.000 0.457 23 K N -0.588 119.688 120.400 -0.206 0.000 2.365 23 K HA 0.061 4.381 4.320 0.001 0.000 0.199 23 K C 1.899 178.356 176.600 -0.238 0.000 1.045 23 K CA 0.838 57.031 56.287 -0.157 0.000 0.962 23 K CB -0.171 32.251 32.500 -0.129 0.000 0.759 23 K HN 0.474 nan 8.250 nan 0.000 0.469 24 A N 0.237 122.844 122.820 -0.355 0.000 2.132 24 A HA 0.013 4.334 4.320 0.001 0.000 0.213 24 A C -0.040 176.954 177.584 -0.982 0.000 1.154 24 A CA 0.092 51.693 52.037 -0.727 0.000 0.753 24 A CB -0.056 18.489 19.000 -0.759 0.000 0.826 24 A HN 0.238 nan 8.150 nan 0.000 0.469 25 W N -0.400 120.791 121.300 -0.181 0.000 2.736 25 W HA 0.658 5.319 4.660 0.001 0.000 0.335 25 W C 0.072 176.651 176.519 0.100 0.000 1.059 25 W CA -0.783 56.555 57.345 -0.011 0.000 1.226 25 W CB 1.141 30.635 29.460 0.057 0.000 1.416 25 W HN -0.146 nan 8.180 nan 0.000 0.505 26 R N 2.244 122.981 120.500 0.396 0.000 2.670 26 R HA 0.512 4.853 4.340 0.001 0.000 0.289 26 R C -0.615 175.820 176.300 0.226 0.000 0.965 26 R CA -1.294 54.964 56.100 0.264 0.000 0.899 26 R CB 1.898 32.265 30.300 0.111 0.000 1.173 26 R HN 0.491 nan 8.270 nan 0.000 0.456 27 L N 1.516 122.779 121.223 0.066 0.000 2.483 27 L HA 0.080 4.420 4.340 0.001 0.000 0.275 27 L C 0.242 177.022 176.870 -0.150 0.000 1.220 27 L CA -0.034 54.696 54.840 -0.183 0.000 0.833 27 L CB 0.358 42.328 42.059 -0.148 0.000 1.102 27 L HN 0.169 nan 8.230 nan 0.000 0.490 28 V N 1.486 121.226 119.914 -0.290 0.000 2.465 28 V HA 0.098 4.219 4.120 0.001 0.000 0.279 28 V C -0.501 175.587 176.094 -0.009 0.000 1.045 28 V CA -0.870 61.269 62.300 -0.269 0.000 0.938 28 V CB 1.407 32.726 31.823 -0.841 0.000 0.986 28 V HN 0.689 nan 8.190 nan 0.000 0.467 29 D N 3.556 123.978 120.400 0.037 0.000 2.424 29 D HA 0.461 5.101 4.640 0.001 0.000 0.244 29 D C 1.119 177.448 176.300 0.050 0.000 1.134 29 D CA 0.816 54.847 54.000 0.052 0.000 0.881 29 D CB 0.770 41.591 40.800 0.035 0.000 1.191 29 D HN 0.895 nan 8.370 nan 0.000 0.445 30 G N 0.470 109.231 108.800 -0.065 0.000 2.184 30 G HA2 -0.253 3.708 3.960 0.001 0.000 0.206 30 G HA3 -0.253 3.708 3.960 0.001 0.000 0.206 30 G C 0.264 174.807 174.900 -0.596 0.000 0.995 30 G CA -0.537 44.369 45.100 -0.324 0.000 0.651 30 G HN 0.402 nan 8.290 nan 0.000 0.511 31 F N 1.655 121.574 119.950 -0.053 0.000 2.850 31 F HA 0.308 4.835 4.527 0.001 0.000 0.329 31 F C 1.283 177.064 175.800 -0.032 0.000 1.182 31 F CA -0.113 57.866 58.000 -0.035 0.000 1.270 31 F CB 0.666 39.657 39.000 -0.016 0.000 0.979 31 F HN 0.036 nan 8.300 nan 0.000 0.506 32 D N -0.094 120.338 120.400 0.053 0.000 2.178 32 D HA -0.211 4.429 4.640 0.001 0.000 0.201 32 D C 1.799 178.125 176.300 0.043 0.000 0.980 32 D CA 1.462 55.483 54.000 0.036 0.000 0.842 32 D CB -0.190 40.613 40.800 0.006 0.000 0.948 32 D HN 0.371 nan 8.370 nan 0.000 0.472 33 D N 0.810 121.235 120.400 0.042 0.000 2.363 33 D HA -0.108 4.533 4.640 0.001 0.000 0.226 33 D C 0.497 176.856 176.300 0.098 0.000 1.020 33 D CA -0.026 54.008 54.000 0.056 0.000 0.892 33 D CB -0.223 40.600 40.800 0.038 0.000 0.900 33 D HN 0.246 nan 8.370 nan 0.000 0.531 34 L N 1.765 123.058 121.223 0.116 0.000 2.534 34 L HA 0.015 4.355 4.340 0.001 0.000 0.271 34 L C 1.819 178.743 176.870 0.089 0.000 1.178 34 L CA 0.409 55.314 54.840 0.108 0.000 0.907 34 L CB 0.816 42.930 42.059 0.091 0.000 1.164 34 L HN 0.112 nan 8.230 nan 0.000 0.482 35 T N -3.300 111.329 114.554 0.125 0.000 2.978 35 T HA 0.074 4.424 4.350 0.001 0.000 0.248 35 T C 0.849 175.604 174.700 0.091 0.000 1.018 35 T CA -0.063 62.103 62.100 0.110 0.000 1.026 35 T CB 0.272 69.222 68.868 0.137 0.000 1.032 35 T HN 0.461 nan 8.240 nan 0.000 0.485 36 D N 0.615 121.068 120.400 0.089 0.000 2.407 36 D HA 0.344 4.984 4.640 0.001 0.000 0.208 36 D C 0.017 176.325 176.300 0.013 0.000 1.083 36 D CA 0.049 54.093 54.000 0.073 0.000 0.844 36 D CB 0.698 41.558 40.800 0.101 0.000 0.967 36 D HN 0.367 nan 8.370 nan 0.000 0.506 37 I N 0.739 121.280 120.570 -0.047 0.000 2.730 37 I HA 0.230 4.400 4.170 0.001 0.000 0.298 37 I C 0.103 176.160 176.117 -0.100 0.000 1.089 37 I CA -0.699 60.524 61.300 -0.128 0.000 1.041 37 I CB 1.926 39.791 38.000 -0.225 0.000 1.235 37 I HN -0.215 nan 8.210 nan 0.000 0.423 38 T N 1.791 116.277 114.554 -0.113 0.000 2.918 38 T HA 0.623 4.974 4.350 0.001 0.000 0.286 38 T C -1.142 173.532 174.700 -0.044 0.000 1.026 38 T CA -0.623 61.432 62.100 -0.075 0.000 1.031 38 T CB 2.231 71.082 68.868 -0.029 0.000 1.046 38 T HN 0.393 nan 8.240 nan 0.000 0.479 39 Y N 2.071 122.198 120.300 -0.287 0.000 2.333 39 Y HA 0.501 5.052 4.550 0.001 0.000 0.324 39 Y C -1.439 174.259 175.900 -0.336 0.000 1.033 39 Y CA -1.563 56.344 58.100 -0.322 0.000 1.224 39 Y CB 0.659 38.811 38.460 -0.512 0.000 1.120 39 Y HN 0.952 nan 8.280 nan 0.000 0.457 40 H N 2.728 121.739 119.070 -0.099 0.000 2.747 40 H HA 0.733 5.289 4.556 0.001 0.000 0.371 40 H C -0.896 174.489 175.328 0.095 0.000 1.161 40 H CA -1.015 55.003 56.048 -0.050 0.000 1.167 40 H CB 1.658 31.465 29.762 0.075 0.000 1.732 40 H HN 0.471 nan 8.280 nan 0.000 0.544 41 R N 0.830 121.526 120.500 0.327 0.000 2.589 41 R HA 0.248 4.589 4.340 0.001 0.000 0.293 41 R C -0.889 175.709 176.300 0.497 0.000 0.963 41 R CA -0.617 55.697 56.100 0.357 0.000 0.905 41 R CB 0.520 30.889 30.300 0.116 0.000 1.144 41 R HN 0.761 nan 8.270 nan 0.000 0.459 42 H N 3.722 122.934 119.070 0.236 0.000 2.790 42 H HA 0.031 4.587 4.556 0.001 0.000 0.358 42 H C 1.089 176.323 175.328 -0.157 0.000 1.103 42 H CA 0.809 56.680 56.048 -0.295 0.000 1.426 42 H CB 1.316 30.789 29.762 -0.481 0.000 1.424 42 H HN 0.552 nan 8.280 nan 0.000 0.599 43 V N 1.867 121.351 119.914 -0.717 0.000 2.332 43 V HA -0.212 3.908 4.120 0.001 0.000 0.248 43 V C 1.084 177.109 176.094 -0.114 0.000 1.055 43 V CA 2.124 64.220 62.300 -0.341 0.000 1.038 43 V CB -0.143 31.449 31.823 -0.386 0.000 0.651 43 V HN 0.687 nan 8.190 nan 0.000 0.450 44 D N -0.829 119.592 120.400 0.035 0.000 2.615 44 D HA 0.118 4.758 4.640 0.001 0.000 0.259 44 D C 0.345 176.729 176.300 0.140 0.000 0.999 44 D CA 0.364 54.428 54.000 0.108 0.000 0.938 44 D CB -0.200 40.648 40.800 0.080 0.000 1.121 44 D HN 0.460 nan 8.370 nan 0.000 0.487 45 D N 0.857 121.387 120.400 0.216 0.000 2.362 45 D HA 0.294 4.935 4.640 0.001 0.000 0.242 45 D C 0.364 176.678 176.300 0.023 0.000 1.132 45 D CA -0.123 53.852 54.000 -0.042 0.000 0.907 45 D CB 0.856 41.431 40.800 -0.376 0.000 1.195 45 D HN -0.036 nan 8.370 nan 0.000 0.429 46 A N 1.421 124.247 122.820 0.011 0.000 2.810 46 A HA 0.273 4.593 4.320 0.001 0.000 0.247 46 A C 0.047 177.675 177.584 0.073 0.000 1.576 46 A CA 0.052 52.117 52.037 0.046 0.000 1.294 46 A CB -0.659 18.359 19.000 0.030 0.000 0.976 46 A HN 0.333 nan 8.150 nan 0.000 0.631 47 T N -0.023 114.600 114.554 0.114 0.000 2.886 47 T HA 0.531 4.882 4.350 0.001 0.000 0.292 47 T C -0.200 174.713 174.700 0.356 0.000 1.012 47 T CA -0.320 61.890 62.100 0.184 0.000 0.982 47 T CB 1.689 70.630 68.868 0.122 0.000 1.018 47 T HN 0.661 nan 8.240 nan 0.000 0.451 48 V N 1.031 121.152 119.914 0.345 0.000 2.994 48 V HA 0.802 4.923 4.120 0.001 0.000 0.318 48 V C -0.374 175.877 176.094 0.262 0.000 1.085 48 V CA -1.320 61.218 62.300 0.397 0.000 0.998 48 V CB 1.876 33.918 31.823 0.366 0.000 1.063 48 V HN 0.859 nan 8.190 nan 0.000 0.447 49 R N 1.639 122.169 120.500 0.051 0.000 2.409 49 R HA 0.746 5.087 4.340 0.001 0.000 0.313 49 R C -1.935 174.313 176.300 -0.085 0.000 0.953 49 R CA -0.420 55.523 56.100 -0.263 0.000 0.849 49 R CB 1.846 31.494 30.300 -1.085 0.000 1.171 49 R HN 0.767 nan 8.270 nan 0.000 0.458 50 V N 3.331 123.183 119.914 -0.104 0.000 2.448 50 V HA 0.789 4.909 4.120 0.001 0.000 0.295 50 V C -0.542 175.428 176.094 -0.206 0.000 1.025 50 V CA -0.643 61.553 62.300 -0.172 0.000 0.859 50 V CB 1.524 33.192 31.823 -0.259 0.000 0.988 50 V HN 0.909 nan 8.190 nan 0.000 0.431 51 A N 4.269 126.941 122.820 -0.248 0.000 2.459 51 A HA 0.817 5.137 4.320 0.001 0.000 0.296 51 A C -0.940 176.497 177.584 -0.244 0.000 1.039 51 A CA -0.551 51.368 52.037 -0.196 0.000 0.698 51 A CB 0.851 19.772 19.000 -0.132 0.000 1.261 51 A HN 0.577 nan 8.150 nan 0.000 0.405 52 F N 1.621 121.531 119.950 -0.067 0.000 2.572 52 F HA 0.176 4.704 4.527 0.001 0.000 0.370 52 F C 1.288 177.048 175.800 -0.068 0.000 1.103 52 F CA 1.000 58.950 58.000 -0.083 0.000 1.286 52 F CB 0.717 39.639 39.000 -0.129 0.000 1.105 52 F HN 0.691 nan 8.300 nan 0.000 0.583 53 N N 2.539 121.310 118.700 0.118 0.000 2.610 53 N HA 0.235 4.976 4.740 0.001 0.000 0.307 53 N C -0.749 174.786 175.510 0.042 0.000 1.813 53 N CA -0.280 52.794 53.050 0.041 0.000 0.901 53 N CB 0.183 38.666 38.487 -0.005 0.000 1.354 53 N HN 0.470 nan 8.380 nan 0.000 0.491 54 R N 0.372 120.904 120.500 0.054 0.000 2.881 54 R HA 0.265 4.605 4.340 0.001 0.000 0.331 54 R C -1.814 174.470 176.300 -0.026 0.000 1.207 54 R CA -1.231 54.878 56.100 0.014 0.000 1.265 54 R CB 0.948 31.262 30.300 0.023 0.000 1.351 54 R HN 0.201 nan 8.270 nan 0.000 0.613 55 P HA -0.155 nan 4.420 nan 0.000 0.221 55 P C 0.217 177.463 177.300 -0.089 0.000 1.145 55 P CA 1.200 64.259 63.100 -0.069 0.000 0.795 55 P CB 0.436 32.077 31.700 -0.098 0.000 0.775 56 E N -0.475 119.680 120.200 -0.075 0.000 2.204 56 E HA -0.054 4.297 4.350 0.001 0.000 0.194 56 E C 1.219 177.767 176.600 -0.086 0.000 0.989 56 E CA 0.717 57.070 56.400 -0.079 0.000 0.824 56 E CB -0.710 28.953 29.700 -0.061 0.000 0.756 56 E HN 0.127 nan 8.360 nan 0.000 0.477 57 V N 0.667 120.528 119.914 -0.088 0.000 2.915 57 V HA 0.227 4.348 4.120 0.001 0.000 0.364 57 V C -0.075 175.937 176.094 -0.138 0.000 1.354 57 V CA -0.315 61.921 62.300 -0.108 0.000 1.213 57 V CB -0.727 31.040 31.823 -0.093 0.000 1.268 57 V HN 0.234 nan 8.190 nan 0.000 0.557 58 R N 1.441 121.866 120.500 -0.126 0.000 3.651 58 R HA -0.194 4.147 4.340 0.001 0.000 0.292 58 R C 0.505 176.706 176.300 -0.166 0.000 1.161 58 R CA 0.610 56.632 56.100 -0.130 0.000 0.787 58 R CB -1.500 28.686 30.300 -0.190 0.000 1.249 58 R HN 0.604 nan 8.270 nan 0.000 0.476 59 N N -2.282 116.331 118.700 -0.145 0.000 2.708 59 N HA -0.211 4.530 4.740 0.001 0.000 0.249 59 N C -0.032 175.249 175.510 -0.381 0.000 1.097 59 N CA 1.457 54.387 53.050 -0.199 0.000 0.710 59 N CB -0.829 37.547 38.487 -0.186 0.000 1.032 59 N HN 0.611 nan 8.380 nan 0.000 0.551 60 A N 0.275 122.909 122.820 -0.310 0.000 2.462 60 A HA 0.426 4.746 4.320 0.001 0.000 0.243 60 A C 0.433 177.856 177.584 -0.267 0.000 1.076 60 A CA -0.264 51.528 52.037 -0.409 0.000 0.773 60 A CB -0.025 18.778 19.000 -0.329 0.000 1.010 60 A HN 0.291 nan 8.150 nan 0.000 0.493 61 F N 1.017 120.855 119.950 -0.186 0.000 2.408 61 F HA 0.673 5.200 4.527 0.001 0.000 0.344 61 F C 0.578 176.368 175.800 -0.018 0.000 1.112 61 F CA -1.198 56.770 58.000 -0.053 0.000 1.096 61 F CB 0.723 39.738 39.000 0.024 0.000 1.129 61 F HN 0.729 nan 8.300 nan 0.000 0.486 62 R N 2.787 123.432 120.500 0.243 0.000 2.691 62 R HA 0.578 4.918 4.340 0.001 0.000 0.259 62 R C -2.445 173.983 176.300 0.214 0.000 1.048 62 R CA -1.798 54.418 56.100 0.194 0.000 1.086 62 R CB 0.065 30.442 30.300 0.129 0.000 1.166 62 R HN 0.257 nan 8.270 nan 0.000 0.526 63 P HA -0.222 nan 4.420 nan 0.000 0.216 63 P C 0.909 178.282 177.300 0.121 0.000 1.150 63 P CA 1.564 64.750 63.100 0.143 0.000 0.843 63 P CB -0.116 31.667 31.700 0.138 0.000 0.787 64 H N -0.714 118.396 119.070 0.067 0.000 2.387 64 H HA -0.095 4.462 4.556 0.001 0.000 0.299 64 H C 1.564 176.915 175.328 0.038 0.000 1.099 64 H CA 2.272 58.350 56.048 0.050 0.000 1.315 64 H CB -0.857 28.932 29.762 0.044 0.000 1.380 64 H HN -0.028 nan 8.280 nan 0.000 0.513 65 T N -0.301 114.252 114.554 -0.003 0.000 2.684 65 T HA -0.145 4.206 4.350 0.001 0.000 0.267 65 T C 2.266 176.888 174.700 -0.129 0.000 1.036 65 T CA 1.576 63.661 62.100 -0.025 0.000 1.148 65 T CB -0.577 68.407 68.868 0.193 0.000 0.863 65 T HN 0.163 nan 8.240 nan 0.000 0.436 66 V N 2.161 121.988 119.914 -0.145 0.000 2.343 66 V HA -0.176 3.944 4.120 0.001 0.000 0.247 66 V C 2.355 178.173 176.094 -0.459 0.000 1.051 66 V CA 1.722 63.814 62.300 -0.347 0.000 1.036 66 V CB -0.695 30.883 31.823 -0.408 0.000 0.654 66 V HN 0.399 nan 8.190 nan 0.000 0.451 67 D N 0.189 120.394 120.400 -0.326 0.000 2.106 67 D HA -0.187 4.454 4.640 0.001 0.000 0.191 67 D C 2.225 178.449 176.300 -0.127 0.000 0.997 67 D CA 1.571 55.478 54.000 -0.156 0.000 0.834 67 D CB -0.282 40.506 40.800 -0.021 0.000 0.956 67 D HN 0.556 nan 8.370 nan 0.000 0.448 68 E N -0.144 119.915 120.200 -0.234 0.000 2.077 68 E HA -0.156 4.194 4.350 0.001 0.000 0.193 68 E C 2.125 178.610 176.600 -0.192 0.000 0.989 68 E CA 0.349 56.636 56.400 -0.188 0.000 0.800 68 E CB -0.137 29.412 29.700 -0.253 0.000 0.746 68 E HN 0.116 nan 8.360 nan 0.000 0.452 69 L N 0.354 121.428 121.223 -0.249 0.000 2.046 69 L HA -0.189 4.152 4.340 0.001 0.000 0.208 69 L C 2.178 178.894 176.870 -0.258 0.000 1.077 69 L CA 1.637 56.288 54.840 -0.314 0.000 0.747 69 L CB -0.660 41.190 42.059 -0.349 0.000 0.896 69 L HN 0.114 nan 8.230 nan 0.000 0.432 70 Y N 0.482 120.614 120.300 -0.280 0.000 2.070 70 Y HA -0.306 4.244 4.550 0.001 0.000 0.280 70 Y C 2.700 178.541 175.900 -0.099 0.000 1.148 70 Y CA 2.193 60.186 58.100 -0.178 0.000 1.125 70 Y CB -0.124 38.256 38.460 -0.132 0.000 0.975 70 Y HN 0.149 nan 8.280 nan 0.000 0.492 71 R N -0.807 119.796 120.500 0.171 0.000 2.083 71 R HA -0.184 4.156 4.340 0.001 0.000 0.237 71 R C 2.173 178.491 176.300 0.031 0.000 1.137 71 R CA 1.769 57.976 56.100 0.178 0.000 0.951 71 R CB -1.076 29.353 30.300 0.216 0.000 0.851 71 R HN 0.283 nan 8.270 nan 0.000 0.434 72 V N 1.708 121.495 119.914 -0.212 0.000 2.295 72 V HA -0.209 3.912 4.120 0.001 0.000 0.246 72 V C 2.375 178.126 176.094 -0.572 0.000 1.049 72 V CA 1.644 63.555 62.300 -0.648 0.000 1.024 72 V CB -0.361 30.911 31.823 -0.918 0.000 0.648 72 V HN 0.260 nan 8.190 nan 0.000 0.447 73 L N -0.214 120.741 121.223 -0.447 0.000 2.093 73 L HA -0.166 4.175 4.340 0.001 0.000 0.208 73 L C 2.339 179.050 176.870 -0.265 0.000 1.085 73 L CA 1.709 56.329 54.840 -0.366 0.000 0.755 73 L CB -0.562 41.278 42.059 -0.365 0.000 0.904 73 L HN 0.386 nan 8.230 nan 0.000 0.435 74 D N -0.819 119.402 120.400 -0.298 0.000 2.144 74 D HA -0.267 4.373 4.640 0.001 0.000 0.199 74 D C 2.173 178.468 176.300 -0.008 0.000 0.984 74 D CA 1.164 55.051 54.000 -0.188 0.000 0.834 74 D CB 0.024 40.723 40.800 -0.170 0.000 0.955 74 D HN 0.293 nan 8.370 nan 0.000 0.465 75 H N -0.064 118.991 119.070 -0.026 0.000 2.357 75 H HA 0.028 4.585 4.556 0.001 0.000 0.301 75 H C 1.792 177.177 175.328 0.095 0.000 1.082 75 H CA 1.670 57.782 56.048 0.107 0.000 1.342 75 H CB -0.134 29.796 29.762 0.279 0.000 1.389 75 H HN 0.172 nan 8.280 nan 0.000 0.511 76 A N 1.738 124.660 122.820 0.170 0.000 1.902 76 A HA -0.175 4.146 4.320 0.001 0.000 0.217 76 A C 2.623 180.219 177.584 0.020 0.000 1.181 76 A CA 1.496 53.620 52.037 0.144 0.000 0.623 76 A CB -0.750 18.302 19.000 0.086 0.000 0.818 76 A HN 0.491 nan 8.150 nan 0.000 0.443 77 R N -0.782 119.703 120.500 -0.024 0.000 2.103 77 R HA -0.123 4.217 4.340 0.001 0.000 0.242 77 R C 1.669 177.958 176.300 -0.019 0.000 1.142 77 R CA 2.104 58.192 56.100 -0.020 0.000 0.960 77 R CB -0.277 30.005 30.300 -0.031 0.000 0.858 77 R HN 0.529 nan 8.270 nan 0.000 0.439 78 M N 0.330 119.900 119.600 -0.051 0.000 2.494 78 M HA 0.080 4.560 4.480 0.001 0.000 0.232 78 M C -0.255 175.986 176.300 -0.098 0.000 1.137 78 M CA 0.155 55.416 55.300 -0.064 0.000 1.012 78 M CB 0.910 33.472 32.600 -0.064 0.000 1.567 78 M HN -0.057 nan 8.290 nan 0.000 0.486 79 S N 1.556 117.200 115.700 -0.094 0.000 2.415 79 S HA 0.231 4.701 4.470 0.001 0.000 0.313 79 S C -1.830 172.763 174.600 -0.011 0.000 1.067 79 S CA -1.089 57.070 58.200 -0.069 0.000 1.099 79 S CB 0.737 63.919 63.200 -0.031 0.000 0.991 79 S HN 0.082 nan 8.310 nan 0.000 0.491 80 P HA -0.078 nan 4.420 nan 0.000 0.228 80 P C 0.692 178.000 177.300 0.013 0.000 1.151 80 P CA 0.734 63.835 63.100 0.003 0.000 0.770 80 P CB 0.021 31.722 31.700 0.001 0.000 0.786 81 D N -1.647 118.767 120.400 0.023 0.000 2.328 81 D HA 0.011 4.651 4.640 0.001 0.000 0.221 81 D C 0.044 176.370 176.300 0.044 0.000 1.072 81 D CA 0.063 54.082 54.000 0.032 0.000 0.850 81 D CB -0.298 40.524 40.800 0.036 0.000 0.922 81 D HN -0.009 nan 8.370 nan 0.000 0.516 82 V N 0.717 120.660 119.914 0.049 0.000 2.384 82 V HA 0.589 4.710 4.120 0.001 0.000 0.287 82 V C 1.237 177.360 176.094 0.048 0.000 1.020 82 V CA -0.427 61.914 62.300 0.067 0.000 0.850 82 V CB 1.590 33.472 31.823 0.099 0.000 0.987 82 V HN 0.208 nan 8.190 nan 0.000 0.436 83 G N 3.686 112.513 108.800 0.045 0.000 2.656 83 G HA2 0.280 4.241 3.960 0.001 0.000 0.211 83 G HA3 0.280 4.241 3.960 0.001 0.000 0.211 83 G C 0.198 175.119 174.900 0.035 0.000 1.137 83 G CA 0.293 45.410 45.100 0.029 0.000 0.802 83 G HN 0.514 nan 8.290 nan 0.000 0.527 84 V N 0.908 120.857 119.914 0.058 0.000 2.686 84 V HA 0.442 4.562 4.120 0.001 0.000 0.306 84 V C -0.818 175.332 176.094 0.092 0.000 1.065 84 V CA -0.834 61.506 62.300 0.067 0.000 0.894 84 V CB 2.257 34.124 31.823 0.074 0.000 1.004 84 V HN -0.074 nan 8.190 nan 0.000 0.424 85 V N 5.675 125.631 119.914 0.070 0.000 2.370 85 V HA 0.451 4.571 4.120 0.001 0.000 0.279 85 V C -0.150 175.978 176.094 0.058 0.000 1.029 85 V CA -0.478 61.862 62.300 0.066 0.000 0.870 85 V CB 1.367 33.200 31.823 0.016 0.000 0.984 85 V HN 0.658 nan 8.190 nan 0.000 0.451 86 L N 5.999 127.266 121.223 0.074 0.000 2.260 86 L HA 0.520 4.861 4.340 0.001 0.000 0.289 86 L C -0.458 176.408 176.870 -0.006 0.000 1.057 86 L CA -0.399 54.465 54.840 0.039 0.000 0.811 86 L CB 1.036 43.140 42.059 0.075 0.000 1.184 86 L HN 0.458 nan 8.230 nan 0.000 0.429 87 L N 3.770 124.994 121.223 0.002 0.000 2.287 87 L HA 0.708 5.049 4.340 0.001 0.000 0.287 87 L C -0.091 176.866 176.870 0.145 0.000 1.022 87 L CA 0.684 55.551 54.840 0.044 0.000 0.814 87 L CB 1.622 43.726 42.059 0.075 0.000 1.217 87 L HN 0.669 nan 8.230 nan 0.000 0.420 88 T N 2.454 117.149 114.554 0.235 0.000 2.681 88 T HA 0.816 5.167 4.350 0.001 0.000 0.296 88 T C -0.865 174.138 174.700 0.504 0.000 1.157 88 T CA -0.179 62.135 62.100 0.356 0.000 1.025 88 T CB 1.368 70.295 68.868 0.099 0.000 1.441 88 T HN 0.783 nan 8.240 nan 0.000 0.504 89 G N 1.523 110.617 108.800 0.490 0.000 2.495 89 G HA2 0.569 4.529 3.960 0.001 0.000 0.318 89 G HA3 0.569 4.529 3.960 0.001 0.000 0.318 89 G C -0.984 174.050 174.900 0.224 0.000 1.257 89 G CA -0.565 44.747 45.100 0.354 0.000 0.962 89 G HN 0.624 nan 8.290 nan 0.000 0.483 90 N N -0.182 118.596 118.700 0.129 0.000 2.513 90 N HA 0.718 5.459 4.740 0.001 0.000 0.274 90 N C 0.518 176.097 175.510 0.116 0.000 1.189 90 N CA 0.409 53.502 53.050 0.072 0.000 0.975 90 N CB 1.898 40.359 38.487 -0.043 0.000 1.157 90 N HN 0.893 nan 8.380 nan 0.000 0.465 91 G N 0.143 109.017 108.800 0.123 0.000 2.494 91 G HA2 0.399 4.360 3.960 0.001 0.000 0.308 91 G HA3 0.399 4.360 3.960 0.001 0.000 0.308 91 G C -3.061 171.555 174.900 -0.473 0.000 1.263 91 G CA -0.499 44.466 45.100 -0.225 0.000 0.840 91 G HN 0.380 nan 8.290 nan 0.000 0.479 92 P HA 0.392 nan 4.420 nan 0.000 0.282 92 P C 0.120 177.075 177.300 -0.576 0.000 1.287 92 P CA -0.210 62.096 63.100 -1.325 0.000 0.792 92 P CB 1.191 31.864 31.700 -1.712 0.000 1.163 93 S N 0.359 115.786 115.700 -0.455 0.000 2.544 93 S HA 0.065 4.535 4.470 0.001 0.000 0.290 93 S C -1.418 173.054 174.600 -0.213 0.000 1.276 93 S CA -0.770 57.276 58.200 -0.256 0.000 1.075 93 S CB -0.615 62.465 63.200 -0.199 0.000 0.849 93 S HN 0.216 nan 8.310 nan 0.000 0.494 94 P HA -0.112 nan 4.420 nan 0.000 0.215 94 P C 1.280 178.522 177.300 -0.096 0.000 1.157 94 P CA 1.247 64.281 63.100 -0.110 0.000 0.863 94 P CB 0.071 31.722 31.700 -0.082 0.000 0.787 95 K N -0.169 120.177 120.400 -0.091 0.000 2.052 95 K HA -0.205 4.115 4.320 0.001 0.000 0.215 95 K C 0.960 177.515 176.600 -0.076 0.000 1.053 95 K CA 2.146 58.387 56.287 -0.076 0.000 0.934 95 K CB -0.820 31.635 32.500 -0.075 0.000 0.717 95 K HN 0.384 nan 8.250 nan 0.000 0.450 96 D N -3.342 117.001 120.400 -0.095 0.000 2.530 96 D HA 0.127 4.768 4.640 0.001 0.000 0.253 96 D C 0.871 177.107 176.300 -0.106 0.000 1.338 96 D CA 0.435 54.386 54.000 -0.081 0.000 0.806 96 D CB 0.401 41.167 40.800 -0.058 0.000 1.160 96 D HN 0.279 nan 8.370 nan 0.000 0.514 97 G N -0.167 108.528 108.800 -0.176 0.000 2.184 97 G HA2 -0.175 3.786 3.960 0.001 0.000 0.264 97 G HA3 -0.175 3.786 3.960 0.001 0.000 0.264 97 G C 0.773 175.452 174.900 -0.369 0.000 0.975 97 G CA 0.214 45.163 45.100 -0.252 0.000 0.642 97 G HN 0.835 nan 8.290 nan 0.000 0.536 98 G N -1.248 107.400 108.800 -0.253 0.000 2.606 98 G HA2 0.412 4.372 3.960 0.001 0.000 0.252 98 G HA3 0.412 4.372 3.960 0.001 0.000 0.252 98 G C -0.342 174.356 174.900 -0.337 0.000 1.206 98 G CA -0.279 44.723 45.100 -0.163 0.000 0.861 98 G HN 0.387 nan 8.290 nan 0.000 0.561 99 W N -0.527 120.738 121.300 -0.057 0.000 2.702 99 W HA 0.615 5.276 4.660 0.001 0.000 0.331 99 W C -0.027 176.556 176.519 0.105 0.000 1.049 99 W CA -0.492 56.820 57.345 -0.056 0.000 1.230 99 W CB 2.506 31.823 29.460 -0.239 0.000 1.408 99 W HN 0.739 nan 8.180 nan 0.000 0.492 100 A N 3.308 126.358 122.820 0.384 0.000 2.427 100 A HA 0.517 4.837 4.320 0.001 0.000 0.298 100 A C -0.662 177.095 177.584 0.288 0.000 1.036 100 A CA -0.571 51.649 52.037 0.304 0.000 0.701 100 A CB 0.807 19.905 19.000 0.164 0.000 1.250 100 A HN 0.707 nan 8.150 nan 0.000 0.412 101 F N 2.295 122.315 119.950 0.117 0.000 2.074 101 F HA 0.340 4.867 4.527 0.001 0.000 0.290 101 F C 0.701 176.515 175.800 0.024 0.000 1.118 101 F CA 0.577 58.632 58.000 0.092 0.000 1.199 101 F CB -0.004 39.008 39.000 0.020 0.000 1.012 101 F HN 0.852 nan 8.300 nan 0.000 0.472 102 C N 1.189 120.168 119.300 -0.534 0.000 3.094 102 C HA 0.440 4.900 4.460 0.001 0.000 0.414 102 C C 0.583 175.318 174.990 -0.425 0.000 0.993 102 C CA -0.159 58.339 59.018 -0.868 0.000 1.217 102 C CB 0.109 26.842 27.740 -1.679 0.000 1.603 102 C HN 0.619 nan 8.230 nan 0.000 0.564 103 S N 3.813 119.264 115.700 -0.415 0.000 2.577 103 S HA 0.588 5.058 4.470 0.001 0.000 0.219 103 S C 0.924 175.294 174.600 -0.382 0.000 0.962 103 S CA 0.998 59.023 58.200 -0.290 0.000 0.921 103 S CB -0.082 62.951 63.200 -0.279 0.000 0.789 103 S HN 2.695 nan 8.310 nan 0.000 0.497 104 G N 0.302 108.745 108.800 -0.595 0.000 2.548 104 G HA2 0.211 4.172 3.960 0.001 0.000 0.208 104 G HA3 0.211 4.172 3.960 0.001 0.000 0.208 104 G C 0.039 174.088 174.900 -1.418 0.000 1.308 104 G CA -0.592 44.026 45.100 -0.803 0.000 0.924 104 G HN 1.108 nan 8.290 nan 0.000 0.540 105 G N -0.162 107.969 108.800 -1.116 0.000 2.406 105 G HA2 0.467 4.428 3.960 0.001 0.000 0.251 105 G HA3 0.467 4.428 3.960 0.001 0.000 0.251 105 G C 0.169 174.824 174.900 -0.409 0.000 1.271 105 G CA 0.833 45.474 45.100 -0.764 0.000 0.859 105 G HN 0.709 nan 8.290 nan 0.000 0.540 136 I N 1.932 122.511 120.570 0.014 0.000 2.361 136 I HA -0.129 4.041 4.170 0.001 0.000 0.251 136 I C 2.011 178.120 176.117 -0.014 0.000 1.133 136 I CA 1.048 62.273 61.300 -0.125 0.000 1.413 136 I CB -0.409 37.428 38.000 -0.271 0.000 1.073 136 I HN 0.283 nan 8.210 nan 0.000 0.424 137 L N -0.264 120.987 121.223 0.047 0.000 2.141 137 L HA -0.189 4.151 4.340 0.001 0.000 0.209 137 L C 2.320 179.225 176.870 0.057 0.000 1.094 137 L CA 1.304 56.182 54.840 0.063 0.000 0.763 137 L CB -0.759 41.347 42.059 0.078 0.000 0.908 137 L HN 0.298 nan 8.230 nan 0.000 0.437 138 E N -0.291 119.972 120.200 0.106 0.000 2.106 138 E HA -0.166 4.185 4.350 0.001 0.000 0.192 138 E C 2.286 179.004 176.600 0.196 0.000 0.984 138 E CA 1.039 57.538 56.400 0.164 0.000 0.806 138 E CB -0.069 29.741 29.700 0.184 0.000 0.750 138 E HN 0.259 nan 8.360 nan 0.000 0.458 139 V N 1.634 121.637 119.914 0.149 0.000 2.427 139 V HA -0.269 3.852 4.120 0.001 0.000 0.248 139 V C 2.271 178.300 176.094 -0.109 0.000 1.051 139 V CA 1.711 64.018 62.300 0.012 0.000 1.048 139 V CB -0.498 31.275 31.823 -0.084 0.000 0.666 139 V HN 0.258 nan 8.190 nan 0.000 0.456 140 Q N -0.395 119.343 119.800 -0.102 0.000 2.096 140 Q HA -0.251 4.089 4.340 0.001 0.000 0.204 140 Q C 2.496 178.258 176.000 -0.396 0.000 0.982 140 Q CA 1.776 57.460 55.803 -0.199 0.000 0.850 140 Q CB -0.221 28.444 28.738 -0.122 0.000 0.901 140 Q HN 0.572 nan 8.270 nan 0.000 0.422 141 R N -0.015 120.250 120.500 -0.392 0.000 2.073 141 R HA -0.101 4.239 4.340 0.001 0.000 0.229 141 R C 2.284 178.140 176.300 -0.740 0.000 1.120 141 R CA 0.684 56.307 56.100 -0.795 0.000 0.967 141 R CB -0.281 29.721 30.300 -0.497 0.000 0.862 141 R HN 0.148 nan 8.270 nan 0.000 0.436 142 L N 1.196 122.230 121.223 -0.315 0.000 2.042 142 L HA -0.171 4.169 4.340 0.001 0.000 0.210 142 L C 1.881 178.624 176.870 -0.212 0.000 1.076 142 L CA 1.730 56.438 54.840 -0.219 0.000 0.749 142 L CB -0.254 41.627 42.059 -0.297 0.000 0.893 142 L HN 0.150 nan 8.230 nan 0.000 0.432 143 I N -1.225 119.198 120.570 -0.245 0.000 2.252 143 I HA -0.248 3.922 4.170 0.001 0.000 0.245 143 I C 2.612 178.627 176.117 -0.170 0.000 1.102 143 I CA 1.014 62.206 61.300 -0.180 0.000 1.385 143 I CB -0.269 37.632 38.000 -0.165 0.000 1.064 143 I HN 0.237 nan 8.210 nan 0.000 0.414 144 R N 1.286 121.586 120.500 -0.334 0.000 2.075 144 R HA -0.105 4.236 4.340 0.001 0.000 0.232 144 R C 1.856 178.217 176.300 0.102 0.000 1.126 144 R CA 1.860 57.788 56.100 -0.287 0.000 0.963 144 R CB -0.634 29.253 30.300 -0.689 0.000 0.858 144 R HN 0.339 nan 8.270 nan 0.000 0.435 145 F N 0.440 120.421 119.950 0.053 0.000 2.754 145 F HA 0.173 4.700 4.527 0.001 0.000 0.297 145 F C 0.889 176.859 175.800 0.284 0.000 1.122 145 F CA -0.761 57.342 58.000 0.172 0.000 1.400 145 F CB -0.083 38.949 39.000 0.054 0.000 1.117 145 F HN 0.012 nan 8.300 nan 0.000 0.587 146 M N 2.608 122.376 119.600 0.280 0.000 2.228 146 M HA 0.243 4.723 4.480 0.001 0.000 0.351 146 M C -2.343 174.048 176.300 0.151 0.000 1.233 146 M CA -1.651 53.767 55.300 0.197 0.000 1.129 146 M CB 0.307 32.940 32.600 0.055 0.000 1.604 146 M HN -0.285 nan 8.290 nan 0.000 0.457 147 P HA 0.219 nan 4.420 nan 0.000 0.220 147 P C -1.389 175.842 177.300 -0.115 0.000 1.778 147 P CA 0.236 63.250 63.100 -0.142 0.000 0.912 147 P CB -0.334 31.372 31.700 0.011 0.000 1.861 148 K N -0.626 119.728 120.400 -0.077 0.000 2.527 148 K HA 0.404 4.724 4.320 0.001 0.000 0.260 148 K C -0.867 175.716 176.600 -0.029 0.000 0.937 148 K CA -1.043 55.220 56.287 -0.041 0.000 0.826 148 K CB 2.498 34.993 32.500 -0.008 0.000 1.359 148 K HN -0.261 nan 8.250 nan 0.000 0.434 149 V N 2.520 122.429 119.914 -0.008 0.000 2.508 149 V HA 0.134 4.254 4.120 0.001 0.000 0.281 149 V C -0.255 175.853 176.094 0.023 0.000 1.041 149 V CA -0.507 61.800 62.300 0.013 0.000 1.016 149 V CB 1.019 32.861 31.823 0.033 0.000 0.984 149 V HN 0.412 nan 8.190 nan 0.000 0.478 150 V N 7.071 126.995 119.914 0.016 0.000 2.370 150 V HA 0.454 4.575 4.120 0.001 0.000 0.283 150 V C -0.007 176.100 176.094 0.022 0.000 1.023 150 V CA -0.366 61.941 62.300 0.013 0.000 0.857 150 V CB 1.395 33.212 31.823 -0.011 0.000 0.985 150 V HN 0.644 nan 8.190 nan 0.000 0.443 151 I N 4.303 124.889 120.570 0.026 0.000 2.339 151 I HA 0.325 4.495 4.170 0.001 0.000 0.290 151 I C 0.177 176.275 176.117 -0.031 0.000 0.994 151 I CA -0.225 61.081 61.300 0.010 0.000 1.191 151 I CB 1.416 39.432 38.000 0.027 0.000 1.343 151 I HN 0.595 nan 8.210 nan 0.000 0.458 152 C N 8.105 127.368 119.300 -0.061 0.000 2.499 152 C HA 0.447 4.907 4.460 0.001 0.000 0.386 152 C C 0.246 175.100 174.990 -0.227 0.000 1.293 152 C CA -0.509 58.416 59.018 -0.155 0.000 1.884 152 C CB -0.758 26.883 27.740 -0.165 0.000 2.509 152 C HN 0.644 nan 8.230 nan 0.000 0.566 153 L N 7.408 128.474 121.223 -0.260 0.000 2.283 153 L HA 0.378 4.718 4.340 0.001 0.000 0.281 153 L C -0.176 176.503 176.870 -0.319 0.000 1.033 153 L CA -0.398 54.301 54.840 -0.235 0.000 0.848 153 L CB 0.947 42.924 42.059 -0.136 0.000 1.226 153 L HN 0.379 nan 8.230 nan 0.000 0.429 154 V N 4.075 123.777 119.914 -0.353 0.000 2.356 154 V HA 0.059 4.180 4.120 0.001 0.000 0.258 154 V C 1.084 177.077 176.094 -0.168 0.000 1.065 154 V CA -0.349 61.717 62.300 -0.390 0.000 0.935 154 V CB 0.533 32.056 31.823 -0.501 0.000 1.061 154 V HN 0.851 nan 8.190 nan 0.000 0.484 155 N N 3.837 122.528 118.700 -0.015 0.000 2.280 155 N HA 0.202 4.942 4.740 0.001 0.000 0.192 155 N C 0.461 176.060 175.510 0.147 0.000 1.109 155 N CA 0.630 53.705 53.050 0.042 0.000 0.855 155 N CB 1.796 40.316 38.487 0.055 0.000 0.974 155 N HN 0.625 nan 8.380 nan 0.000 0.482 156 G N -0.271 108.594 108.800 0.107 0.000 2.500 156 G HA2 0.270 4.230 3.960 0.001 0.000 0.299 156 G HA3 0.270 4.230 3.960 0.001 0.000 0.299 156 G C -1.902 172.983 174.900 -0.026 0.000 1.242 156 G CA -1.127 44.043 45.100 0.117 0.000 0.859 156 G HN 0.144 nan 8.290 nan 0.000 0.481 157 W N 1.142 122.461 121.300 0.032 0.000 2.476 157 W HA 0.374 5.034 4.660 0.001 0.000 0.338 157 W C 0.643 177.143 176.519 -0.031 0.000 1.328 157 W CA 1.178 58.503 57.345 -0.033 0.000 1.300 157 W CB 0.365 29.808 29.460 -0.028 0.000 1.252 157 W HN 0.668 nan 8.180 nan 0.000 0.568 158 A N 3.858 126.761 122.820 0.137 0.000 2.483 158 A HA 0.815 5.136 4.320 0.001 0.000 0.308 158 A C -0.634 177.124 177.584 0.290 0.000 1.291 158 A CA -0.460 51.704 52.037 0.210 0.000 0.774 158 A CB 0.289 19.281 19.000 -0.014 0.000 1.134 158 A HN 0.683 nan 8.150 nan 0.000 0.471 159 A N 1.495 124.449 122.820 0.224 0.000 2.401 159 A HA 0.922 5.243 4.320 0.001 0.000 0.310 159 A C 0.933 178.573 177.584 0.095 0.000 1.075 159 A CA 0.216 52.354 52.037 0.167 0.000 0.746 159 A CB 0.729 19.779 19.000 0.082 0.000 1.277 159 A HN 2.642 nan 8.150 nan 0.000 0.425 160 G N 1.174 110.015 108.800 0.068 0.000 2.611 160 G HA2 -0.060 3.900 3.960 0.001 0.000 0.301 160 G HA3 -0.060 3.900 3.960 0.001 0.000 0.301 160 G C 1.406 176.405 174.900 0.165 0.000 1.233 160 G CA 1.056 46.187 45.100 0.052 0.000 0.993 160 G HN 2.149 nan 8.290 nan 0.000 0.553 161 G N 0.350 109.237 108.800 0.145 0.000 2.499 161 G HA2 0.175 4.136 3.960 0.001 0.000 0.221 161 G HA3 0.175 4.136 3.960 0.001 0.000 0.221 161 G C 1.767 176.890 174.900 0.372 0.000 1.109 161 G CA 1.949 47.243 45.100 0.324 0.000 0.749 161 G HN 1.762 nan 8.290 nan 0.000 0.568 162 G N -0.849 108.073 108.800 0.204 0.000 2.421 162 G HA2 -0.172 3.788 3.960 0.001 0.000 0.217 162 G HA3 -0.172 3.788 3.960 0.001 0.000 0.217 162 G C 1.532 176.698 174.900 0.445 0.000 1.143 162 G CA 0.996 46.210 45.100 0.190 0.000 0.784 162 G HN 0.528 nan 8.290 nan 0.000 0.541 163 H N 1.017 120.274 119.070 0.312 0.000 2.357 163 H HA -0.015 4.541 4.556 0.001 0.000 0.301 163 H C 2.530 178.126 175.328 0.447 0.000 1.082 163 H CA 1.567 57.864 56.048 0.415 0.000 1.342 163 H CB 0.001 29.936 29.762 0.287 0.000 1.389 163 H HN 0.295 nan 8.280 nan 0.000 0.511 164 S N 0.759 116.732 115.700 0.455 0.000 2.382 164 S HA -0.091 4.379 4.470 0.001 0.000 0.228 164 S C 2.496 177.263 174.600 0.278 0.000 1.027 164 S CA 0.799 59.223 58.200 0.374 0.000 0.991 164 S CB -0.199 63.237 63.200 0.393 0.000 0.823 164 S HN 0.314 nan 8.310 nan 0.000 0.469 165 L N 0.861 122.281 121.223 0.329 0.000 2.012 165 L HA -0.214 4.127 4.340 0.001 0.000 0.210 165 L C 2.563 179.598 176.870 0.276 0.000 1.073 165 L CA 1.978 57.006 54.840 0.313 0.000 0.748 165 L CB -0.747 41.581 42.059 0.448 0.000 0.891 165 L HN 0.488 nan 8.230 nan 0.000 0.431 166 H N -0.723 118.496 119.070 0.249 0.000 2.353 166 H HA -0.137 4.419 4.556 0.001 0.000 0.300 166 H C 1.980 177.335 175.328 0.045 0.000 1.090 166 H CA 1.958 58.051 56.048 0.074 0.000 1.327 166 H CB -0.463 29.309 29.762 0.017 0.000 1.383 166 H HN 0.029 nan 8.280 nan 0.000 0.508 167 V N 0.163 119.774 119.914 -0.504 0.000 2.343 167 V HA -0.197 3.923 4.120 0.001 0.000 0.247 167 V C 2.600 178.680 176.094 -0.024 0.000 1.051 167 V CA 1.512 63.535 62.300 -0.462 0.000 1.036 167 V CB -0.543 31.214 31.823 -0.109 0.000 0.654 167 V HN 0.470 nan 8.190 nan 0.000 0.451 168 V N -0.637 119.324 119.914 0.077 0.000 3.041 168 V HA -0.077 4.043 4.120 0.001 0.000 0.260 168 V C 1.302 177.404 176.094 0.014 0.000 1.105 168 V CA 0.323 62.661 62.300 0.063 0.000 1.125 168 V CB -0.329 31.414 31.823 -0.133 0.000 0.730 168 V HN 0.642 nan 8.190 nan 0.000 0.479 169 C N 1.576 120.881 119.300 0.009 0.000 2.679 169 C HA 0.036 4.497 4.460 0.001 0.000 0.417 169 C C 1.951 176.962 174.990 0.035 0.000 1.302 169 C CA -0.329 58.694 59.018 0.008 0.000 1.973 169 C CB 0.065 27.813 27.740 0.012 0.000 2.715 169 C HN 0.590 nan 8.230 nan 0.000 0.628 170 D N 0.682 121.101 120.400 0.031 0.000 2.123 170 D HA -0.055 4.585 4.640 0.001 0.000 0.196 170 D C 0.330 176.644 176.300 0.024 0.000 0.992 170 D CA 1.479 55.502 54.000 0.038 0.000 0.833 170 D CB 0.137 40.953 40.800 0.028 0.000 0.954 170 D HN 0.476 nan 8.370 nan 0.000 0.455 171 L N -0.727 120.517 121.223 0.035 0.000 2.371 171 L HA 0.401 4.742 4.340 0.001 0.000 0.262 171 L C -0.507 176.373 176.870 0.017 0.000 1.006 171 L CA -0.500 54.372 54.840 0.054 0.000 0.818 171 L CB 2.731 44.872 42.059 0.138 0.000 1.354 171 L HN -0.336 nan 8.230 nan 0.000 0.415 172 T N 2.574 117.128 114.554 -0.001 0.000 2.928 172 T HA 0.615 4.966 4.350 0.001 0.000 0.296 172 T C -0.685 173.929 174.700 -0.144 0.000 1.000 172 T CA -0.420 61.672 62.100 -0.015 0.000 0.989 172 T CB 1.315 70.293 68.868 0.183 0.000 1.005 172 T HN 0.243 nan 8.240 nan 0.000 0.442 173 L N 2.432 123.512 121.223 -0.239 0.000 2.334 173 L HA 0.932 5.272 4.340 0.001 0.000 0.276 173 L C 0.036 176.775 176.870 -0.218 0.000 1.014 173 L CA -1.039 53.597 54.840 -0.339 0.000 0.815 173 L CB 1.616 43.351 42.059 -0.540 0.000 1.268 173 L HN 0.699 nan 8.230 nan 0.000 0.428 174 A N 1.215 123.928 122.820 -0.177 0.000 2.414 174 A HA 0.584 4.904 4.320 0.001 0.000 0.306 174 A C -0.447 177.076 177.584 -0.101 0.000 1.054 174 A CA -0.526 51.458 52.037 -0.089 0.000 0.724 174 A CB 1.863 20.923 19.000 0.100 0.000 1.267 174 A HN 0.575 nan 8.150 nan 0.000 0.418 175 S N 1.248 116.902 115.700 -0.077 0.000 2.481 175 S HA 0.080 4.550 4.470 0.001 0.000 0.282 175 S C 1.367 175.934 174.600 -0.055 0.000 1.243 175 S CA -0.094 58.090 58.200 -0.027 0.000 1.078 175 S CB -0.014 63.267 63.200 0.135 0.000 0.916 175 S HN 0.772 nan 8.310 nan 0.000 0.495 176 R N 3.459 123.910 120.500 -0.081 0.000 2.096 176 R HA -0.168 4.172 4.340 0.001 0.000 0.240 176 R C 1.524 177.716 176.300 -0.181 0.000 1.139 176 R CA 2.470 58.503 56.100 -0.111 0.000 0.952 176 R CB -0.142 30.095 30.300 -0.106 0.000 0.854 176 R HN 0.752 nan 8.270 nan 0.000 0.436 177 E N -1.777 118.257 120.200 -0.276 0.000 2.170 177 E HA -0.101 4.250 4.350 0.001 0.000 0.191 177 E C 0.862 177.013 176.600 -0.748 0.000 0.981 177 E CA 1.136 57.195 56.400 -0.569 0.000 0.830 177 E CB 0.214 29.439 29.700 -0.791 0.000 0.775 177 E HN 0.497 nan 8.360 nan 0.000 0.470 178 Y N -0.794 119.346 120.300 -0.266 0.000 2.499 178 Y HA 0.452 5.002 4.550 0.001 0.000 0.253 178 Y C 0.397 176.120 175.900 -0.294 0.000 1.105 178 Y CA -0.497 57.417 58.100 -0.310 0.000 1.240 178 Y CB 0.764 38.925 38.460 -0.499 0.000 1.289 178 Y HN -0.109 nan 8.280 nan 0.000 0.534 179 A N 2.059 124.803 122.820 -0.126 0.000 2.492 179 A HA 0.429 4.750 4.320 0.001 0.000 0.254 179 A C 0.067 177.450 177.584 -0.334 0.000 1.091 179 A CA -0.010 51.873 52.037 -0.257 0.000 0.768 179 A CB 0.108 19.005 19.000 -0.173 0.000 1.028 179 A HN 0.200 nan 8.150 nan 0.000 0.498 180 R N 2.097 122.261 120.500 -0.558 0.000 2.502 180 R HA 0.420 4.760 4.340 0.001 0.000 0.300 180 R C -1.872 174.199 176.300 -0.382 0.000 0.984 180 R CA -0.207 55.570 56.100 -0.539 0.000 0.882 180 R CB 1.301 30.835 30.300 -1.276 0.000 1.180 180 R HN 0.608 nan 8.270 nan 0.000 0.444 181 F N 1.765 121.729 119.950 0.023 0.000 2.427 181 F HA 0.492 5.019 4.527 0.001 0.000 0.346 181 F C 0.611 176.547 175.800 0.227 0.000 1.120 181 F CA -0.489 57.637 58.000 0.210 0.000 1.033 181 F CB 1.719 40.858 39.000 0.233 0.000 1.126 181 F HN 0.099 nan 8.300 nan 0.000 0.462 182 K N 2.425 123.018 120.400 0.323 0.000 2.553 182 K HA 0.298 4.619 4.320 0.001 0.000 0.250 182 K C -1.552 174.996 176.600 -0.086 0.000 0.953 182 K CA -0.842 55.544 56.287 0.164 0.000 0.800 182 K CB 1.677 34.358 32.500 0.301 0.000 1.243 182 K HN 0.504 nan 8.250 nan 0.000 0.435 183 Q N 2.430 122.064 119.800 -0.276 0.000 2.466 183 Q HA 0.197 4.538 4.340 0.001 0.000 0.242 183 Q C -0.121 175.742 176.000 -0.229 0.000 1.046 183 Q CA -0.117 55.423 55.803 -0.438 0.000 0.841 183 Q CB 1.021 29.155 28.738 -1.007 0.000 1.193 183 Q HN 0.700 nan 8.270 nan 0.000 0.508 184 T N -0.572 113.919 114.554 -0.106 0.000 3.081 184 T HA 0.042 4.392 4.350 0.001 0.000 0.250 184 T C 0.723 175.429 174.700 0.010 0.000 1.100 184 T CA 0.159 62.239 62.100 -0.034 0.000 1.038 184 T CB 0.171 69.014 68.868 -0.042 0.000 0.962 184 T HN 0.386 nan 8.240 nan 0.000 0.516 185 D N 2.714 123.135 120.400 0.034 0.000 2.149 185 D HA -0.121 4.519 4.640 0.001 0.000 0.194 185 D C 2.276 178.665 176.300 0.149 0.000 1.001 185 D CA 1.658 55.724 54.000 0.109 0.000 0.849 185 D CB -0.438 40.488 40.800 0.210 0.000 0.939 185 D HN 0.580 nan 8.370 nan 0.000 0.449 186 A N 1.011 123.942 122.820 0.186 0.000 2.121 186 A HA -0.156 4.164 4.320 0.001 0.000 0.218 186 A C 1.699 179.360 177.584 0.128 0.000 1.154 186 A CA 1.207 53.364 52.037 0.200 0.000 0.679 186 A CB -0.161 18.982 19.000 0.239 0.000 0.795 186 A HN 0.055 nan 8.150 nan 0.000 0.458 187 D N 0.068 120.520 120.400 0.087 0.000 2.123 187 D HA -0.133 4.507 4.640 0.001 0.000 0.196 187 D C 1.820 178.148 176.300 0.046 0.000 0.992 187 D CA 2.040 56.071 54.000 0.053 0.000 0.833 187 D CB -0.307 40.507 40.800 0.024 0.000 0.954 187 D HN 0.509 nan 8.370 nan 0.000 0.455 188 V N -3.251 116.693 119.914 0.049 0.000 3.514 188 V HA 0.510 4.631 4.120 0.001 0.000 0.301 188 V C 1.395 177.528 176.094 0.065 0.000 1.346 188 V CA 0.384 62.707 62.300 0.038 0.000 1.156 188 V CB -0.036 31.794 31.823 0.012 0.000 1.029 188 V HN 0.218 nan 8.190 nan 0.000 0.428 189 G N 0.033 108.894 108.800 0.102 0.000 2.162 189 G HA2 -0.286 3.675 3.960 0.001 0.000 0.260 189 G HA3 -0.286 3.675 3.960 0.001 0.000 0.260 189 G C 0.284 175.303 174.900 0.198 0.000 0.976 189 G CA 0.589 45.772 45.100 0.139 0.000 0.655 189 G HN 0.954 nan 8.290 nan 0.000 0.533 190 S N -0.667 115.139 115.700 0.177 0.000 2.758 190 S HA 0.979 5.450 4.470 0.001 0.000 0.292 190 S C -0.411 174.382 174.600 0.321 0.000 1.131 190 S CA 0.130 58.408 58.200 0.131 0.000 0.997 190 S CB 0.908 64.122 63.200 0.023 0.000 1.111 190 S HN 1.504 nan 8.310 nan 0.000 0.552 191 F N -0.223 119.815 119.950 0.146 0.000 2.708 191 F HA 0.458 4.985 4.527 0.001 0.000 0.309 191 F C -1.381 174.535 175.800 0.192 0.000 1.120 191 F CA -1.108 57.011 58.000 0.199 0.000 0.978 191 F CB 0.853 39.948 39.000 0.159 0.000 1.283 191 F HN 0.387 nan 8.300 nan 0.000 0.439 192 D N 1.686 122.323 120.400 0.395 0.000 2.443 192 D HA 0.329 4.970 4.640 0.001 0.000 0.221 192 D C 0.611 177.062 176.300 0.252 0.000 1.097 192 D CA -0.034 54.138 54.000 0.286 0.000 0.865 192 D CB 1.659 42.678 40.800 0.365 0.000 1.034 192 D HN 0.939 nan 8.370 nan 0.000 0.511 193 G N 2.313 111.287 108.800 0.289 0.000 3.314 193 G HA2 0.280 4.240 3.960 0.001 0.000 0.238 193 G HA3 0.280 4.240 3.960 0.001 0.000 0.238 193 G C 0.732 175.671 174.900 0.065 0.000 1.184 193 G CA 0.155 45.369 45.100 0.189 0.000 0.806 193 G HN 0.502 nan 8.290 nan 0.000 0.536 194 G N -0.145 108.697 108.800 0.071 0.000 3.441 194 G HA2 0.277 4.238 3.960 0.001 0.000 0.195 194 G HA3 0.277 4.238 3.960 0.001 0.000 0.195 194 G C 0.774 175.661 174.900 -0.021 0.000 1.633 194 G CA -0.292 44.804 45.100 -0.005 0.000 0.895 194 G HN 0.119 nan 8.290 nan 0.000 0.654 195 Y N 1.213 121.573 120.300 0.101 0.000 2.224 195 Y HA -0.035 4.515 4.550 0.001 0.000 0.289 195 Y C 2.999 179.035 175.900 0.226 0.000 1.146 195 Y CA 1.322 59.509 58.100 0.145 0.000 1.182 195 Y CB -0.178 38.324 38.460 0.070 0.000 0.983 195 Y HN 0.368 nan 8.280 nan 0.000 0.524 196 G N -1.142 107.884 108.800 0.376 0.000 2.448 196 G HA2 -0.229 3.731 3.960 0.001 0.000 0.219 196 G HA3 -0.229 3.731 3.960 0.001 0.000 0.219 196 G C 1.663 176.836 174.900 0.455 0.000 1.127 196 G CA 1.362 46.735 45.100 0.455 0.000 0.766 196 G HN 0.495 nan 8.290 nan 0.000 0.552 197 S N 0.167 115.922 115.700 0.093 0.000 2.694 197 S HA 0.454 4.924 4.470 0.001 0.000 0.225 197 S C 2.563 177.089 174.600 -0.123 0.000 1.012 197 S CA 1.028 59.030 58.200 -0.330 0.000 0.896 197 S CB -0.444 62.197 63.200 -0.933 0.000 0.838 197 S HN 0.428 nan 8.310 nan 0.000 0.604 198 A N 0.656 123.428 122.820 -0.080 0.000 1.933 198 A HA 0.026 4.346 4.320 0.001 0.000 0.218 198 A C 2.044 179.676 177.584 0.079 0.000 1.175 198 A CA 1.472 53.490 52.037 -0.032 0.000 0.628 198 A CB -1.199 17.767 19.000 -0.056 0.000 0.814 198 A HN 0.696 nan 8.150 nan 0.000 0.444 199 Y N -0.654 119.645 120.300 -0.002 0.000 2.337 199 Y HA -0.046 4.504 4.550 0.001 0.000 0.293 199 Y C 1.993 177.937 175.900 0.072 0.000 1.123 199 Y CA 0.986 59.129 58.100 0.072 0.000 1.201 199 Y CB 0.036 38.636 38.460 0.233 0.000 1.011 199 Y HN 0.288 nan 8.280 nan 0.000 0.545 200 L N 1.041 122.291 121.223 0.045 0.000 2.079 200 L HA -0.136 4.205 4.340 0.001 0.000 0.210 200 L C 2.310 179.146 176.870 -0.056 0.000 1.081 200 L CA 2.130 56.958 54.840 -0.020 0.000 0.752 200 L CB -1.160 41.011 42.059 0.186 0.000 0.896 200 L HN 0.215 nan 8.230 nan 0.000 0.433 201 A N -0.641 122.165 122.820 -0.023 0.000 2.070 201 A HA -0.125 4.195 4.320 0.001 0.000 0.220 201 A C 2.025 179.581 177.584 -0.047 0.000 1.159 201 A CA 1.055 53.077 52.037 -0.026 0.000 0.656 201 A CB -0.504 18.479 19.000 -0.028 0.000 0.800 201 A HN 0.491 nan 8.150 nan 0.000 0.453 202 R N -0.400 120.045 120.500 -0.090 0.000 2.310 202 R HA 0.081 4.421 4.340 0.001 0.000 0.202 202 R C 1.108 177.309 176.300 -0.165 0.000 0.933 202 R CA 0.617 56.664 56.100 -0.089 0.000 1.054 202 R CB -0.158 30.142 30.300 -0.000 0.000 0.985 202 R HN 0.744 nan 8.270 nan 0.000 0.489 203 Q N -0.301 119.378 119.800 -0.202 0.000 2.548 203 Q HA 0.038 4.379 4.340 0.001 0.000 0.230 203 Q C 1.715 177.665 176.000 -0.082 0.000 0.899 203 Q CA 0.672 56.367 55.803 -0.181 0.000 0.936 203 Q CB 0.590 29.174 28.738 -0.257 0.000 1.114 203 Q HN 0.205 nan 8.270 nan 0.000 0.606 204 V N -2.926 116.965 119.914 -0.038 0.000 3.578 204 V HA 0.539 4.659 4.120 0.001 0.000 0.290 204 V C 0.558 176.732 176.094 0.132 0.000 1.376 204 V CA 0.325 62.663 62.300 0.064 0.000 1.083 204 V CB -0.079 31.782 31.823 0.062 0.000 0.911 204 V HN 0.342 nan 8.190 nan 0.000 0.433 205 G N 0.375 109.197 108.800 0.037 0.000 2.712 205 G HA2 -0.161 3.799 3.960 0.001 0.000 0.686 205 G HA3 -0.161 3.799 3.960 0.001 0.000 0.686 205 G C -0.027 174.867 174.900 -0.010 0.000 1.321 205 G CA 0.169 45.269 45.100 -0.001 0.000 0.813 205 G HN 0.187 nan 8.290 nan 0.000 0.599 206 Q N -0.029 119.747 119.800 -0.040 0.000 2.124 206 Q HA -0.073 4.267 4.340 0.001 0.000 0.202 206 Q C 2.700 178.673 176.000 -0.046 0.000 0.977 206 Q CA 1.665 57.444 55.803 -0.039 0.000 0.850 206 Q CB -0.140 28.576 28.738 -0.036 0.000 0.901 206 Q HN 0.655 nan 8.270 nan 0.000 0.429 207 K N -0.026 120.312 120.400 -0.103 0.000 2.002 207 K HA -0.076 4.244 4.320 0.001 0.000 0.209 207 K C 2.147 178.726 176.600 -0.035 0.000 1.048 207 K CA 1.014 57.229 56.287 -0.121 0.000 0.930 207 K CB -0.537 31.792 32.500 -0.286 0.000 0.714 207 K HN 0.248 nan 8.250 nan 0.000 0.438 208 F N 1.187 121.127 119.950 -0.017 0.000 2.171 208 F HA -0.196 4.331 4.527 0.001 0.000 0.300 208 F C 2.555 178.329 175.800 -0.043 0.000 1.090 208 F CA 0.546 58.524 58.000 -0.037 0.000 1.293 208 F CB -0.205 38.752 39.000 -0.071 0.000 1.013 208 F HN 0.076 nan 8.300 nan 0.000 0.486 209 A N 0.418 123.323 122.820 0.142 0.000 1.930 209 A HA -0.163 4.157 4.320 0.001 0.000 0.217 209 A C 2.110 179.721 177.584 0.045 0.000 1.175 209 A CA 1.245 53.344 52.037 0.103 0.000 0.627 209 A CB -0.572 18.457 19.000 0.048 0.000 0.815 209 A HN 0.283 nan 8.150 nan 0.000 0.443 210 R N -0.478 119.982 120.500 -0.068 0.000 2.096 210 R HA -0.137 4.203 4.340 0.001 0.000 0.235 210 R C 2.283 178.500 176.300 -0.139 0.000 1.127 210 R CA 1.444 57.364 56.100 -0.300 0.000 0.968 210 R CB -0.272 29.918 30.300 -0.184 0.000 0.861 210 R HN 0.818 nan 8.270 nan 0.000 0.440 211 E N 1.224 121.483 120.200 0.098 0.000 2.051 211 E HA -0.208 4.142 4.350 0.001 0.000 0.192 211 E C 1.903 178.623 176.600 0.199 0.000 0.991 211 E CA 1.222 57.749 56.400 0.211 0.000 0.799 211 E CB -0.067 29.794 29.700 0.268 0.000 0.748 211 E HN 0.279 nan 8.360 nan 0.000 0.449 212 I N 0.113 120.763 120.570 0.132 0.000 2.151 212 I HA -0.288 3.882 4.170 0.001 0.000 0.243 212 I C 2.160 178.292 176.117 0.025 0.000 1.080 212 I CA 1.339 62.676 61.300 0.062 0.000 1.339 212 I CB -0.295 37.665 38.000 -0.065 0.000 1.039 212 I HN 0.148 nan 8.210 nan 0.000 0.409 213 F N -0.114 119.798 119.950 -0.063 0.000 2.128 213 F HA -0.110 4.417 4.527 0.001 0.000 0.295 213 F C 2.223 178.063 175.800 0.067 0.000 1.100 213 F CA 1.597 59.564 58.000 -0.056 0.000 1.260 213 F CB -0.653 38.239 39.000 -0.179 0.000 1.009 213 F HN -0.094 nan 8.300 nan 0.000 0.476 214 F N -0.986 119.118 119.950 0.257 0.000 2.234 214 F HA -0.172 4.356 4.527 0.001 0.000 0.299 214 F C 1.888 177.762 175.800 0.123 0.000 1.087 214 F CA 0.390 58.490 58.000 0.167 0.000 1.340 214 F CB -0.229 38.846 39.000 0.126 0.000 1.031 214 F HN -0.067 nan 8.300 nan 0.000 0.500 215 L N -0.845 120.556 121.223 0.297 0.000 2.408 215 L HA 0.272 4.613 4.340 0.001 0.000 0.215 215 L C 1.737 178.690 176.870 0.138 0.000 1.081 215 L CA 0.865 55.822 54.840 0.195 0.000 0.840 215 L CB -0.626 41.539 42.059 0.178 0.000 1.002 215 L HN 0.183 nan 8.230 nan 0.000 0.468 216 G N 0.662 109.539 108.800 0.129 0.000 2.249 216 G HA2 -0.321 3.639 3.960 0.001 0.000 0.273 216 G HA3 -0.321 3.639 3.960 0.001 0.000 0.273 216 G C 0.448 175.386 174.900 0.064 0.000 1.036 216 G CA 0.119 45.259 45.100 0.066 0.000 0.824 216 G HN 0.295 nan 8.290 nan 0.000 0.504 217 R N -0.255 120.287 120.500 0.070 0.000 2.615 217 R HA 0.436 4.777 4.340 0.001 0.000 0.270 217 R C 0.350 176.583 176.300 -0.112 0.000 1.081 217 R CA 0.073 56.130 56.100 -0.072 0.000 1.154 217 R CB 0.420 30.566 30.300 -0.257 0.000 1.063 217 R HN 0.171 nan 8.270 nan 0.000 0.519 218 T N 2.574 117.044 114.554 -0.141 0.000 2.794 218 T HA 0.227 4.577 4.350 0.001 0.000 0.296 218 T C -0.756 173.753 174.700 -0.318 0.000 0.949 218 T CA 0.082 62.138 62.100 -0.073 0.000 1.101 218 T CB 0.110 68.999 68.868 0.035 0.000 0.905 218 T HN 0.245 nan 8.240 nan 0.000 0.516 219 Y N 1.330 121.674 120.300 0.073 0.000 2.409 219 Y HA 0.435 4.985 4.550 0.001 0.000 0.339 219 Y C 1.295 177.251 175.900 0.093 0.000 1.033 219 Y CA -1.181 56.949 58.100 0.050 0.000 1.094 219 Y CB 1.159 39.626 38.460 0.013 0.000 1.210 219 Y HN 0.682 nan 8.280 nan 0.000 0.456 220 T N -1.328 113.314 114.554 0.147 0.000 2.813 220 T HA 0.335 4.685 4.350 0.001 0.000 0.297 220 T C 1.352 176.150 174.700 0.163 0.000 1.036 220 T CA -0.113 62.046 62.100 0.099 0.000 1.044 220 T CB 1.153 70.025 68.868 0.006 0.000 0.993 220 T HN 0.828 nan 8.240 nan 0.000 0.535 221 A N 0.819 123.731 122.820 0.153 0.000 1.892 221 A HA -0.126 4.194 4.320 0.001 0.000 0.218 221 A C 2.283 179.876 177.584 0.014 0.000 1.188 221 A CA 2.165 54.278 52.037 0.127 0.000 0.631 221 A CB -1.279 17.757 19.000 0.059 0.000 0.822 221 A HN 0.970 nan 8.150 nan 0.000 0.447 222 E N -0.172 120.036 120.200 0.013 0.000 2.150 222 E HA -0.150 4.200 4.350 0.001 0.000 0.193 222 E C 2.148 178.760 176.600 0.019 0.000 0.985 222 E CA 1.523 57.945 56.400 0.036 0.000 0.814 222 E CB -0.320 29.390 29.700 0.017 0.000 0.752 222 E HN 0.724 nan 8.360 nan 0.000 0.466 223 Q N -0.967 118.830 119.800 -0.006 0.000 2.046 223 Q HA -0.111 4.229 4.340 0.001 0.000 0.200 223 Q C 1.939 177.841 176.000 -0.163 0.000 0.975 223 Q CA 1.378 57.159 55.803 -0.037 0.000 0.836 223 Q CB -0.104 28.686 28.738 0.086 0.000 0.896 223 Q HN 0.313 nan 8.270 nan 0.000 0.428 224 M N -0.417 119.056 119.600 -0.212 0.000 2.229 224 M HA -0.140 4.340 4.480 0.001 0.000 0.264 224 M C 1.914 178.065 176.300 -0.248 0.000 1.063 224 M CA 1.524 56.592 55.300 -0.388 0.000 1.114 224 M CB -0.910 31.230 32.600 -0.767 0.000 1.387 224 M HN 0.265 nan 8.290 nan 0.000 0.420 225 H N 0.577 119.510 119.070 -0.229 0.000 2.321 225 H HA -0.109 4.447 4.556 0.001 0.000 0.300 225 H C 1.872 177.123 175.328 -0.127 0.000 1.087 225 H CA 1.878 57.837 56.048 -0.149 0.000 1.319 225 H CB 0.112 29.814 29.762 -0.100 0.000 1.379 225 H HN 0.252 nan 8.280 nan 0.000 0.501 226 Q N -0.189 119.465 119.800 -0.244 0.000 2.124 226 Q HA -0.111 4.229 4.340 0.001 0.000 0.202 226 Q C 2.451 178.289 176.000 -0.269 0.000 0.977 226 Q CA 1.454 57.089 55.803 -0.281 0.000 0.850 226 Q CB -0.178 28.454 28.738 -0.176 0.000 0.901 226 Q HN 0.601 nan 8.270 nan 0.000 0.429 227 M N -1.760 117.640 119.600 -0.333 0.000 2.288 227 M HA 0.017 4.497 4.480 0.001 0.000 0.266 227 M C 1.036 177.231 176.300 -0.174 0.000 1.072 227 M CA 1.294 56.355 55.300 -0.398 0.000 1.132 227 M CB 0.317 32.515 32.600 -0.670 0.000 1.386 227 M HN 0.403 nan 8.290 nan 0.000 0.432 228 G N -0.854 107.840 108.800 -0.177 0.000 2.183 228 G HA2 -0.119 3.841 3.960 0.001 0.000 0.168 228 G HA3 -0.119 3.841 3.960 0.001 0.000 0.168 228 G C 0.677 175.514 174.900 -0.105 0.000 1.008 228 G CA 0.118 45.150 45.100 -0.115 0.000 0.677 228 G HN 0.488 nan 8.290 nan 0.000 0.498 229 A N -0.588 122.150 122.820 -0.136 0.000 2.147 229 A HA 0.706 5.027 4.320 0.001 0.000 0.211 229 A C 0.846 178.407 177.584 -0.038 0.000 1.160 229 A CA 1.201 53.172 52.037 -0.111 0.000 0.781 229 A CB 0.516 19.446 19.000 -0.116 0.000 0.842 229 A HN 0.970 nan 8.150 nan 0.000 0.475 230 V N 1.010 120.882 119.914 -0.070 0.000 2.448 230 V HA 0.151 4.271 4.120 0.001 0.000 0.295 230 V C 0.390 176.536 176.094 0.088 0.000 1.025 230 V CA -0.569 61.716 62.300 -0.025 0.000 0.859 230 V CB 1.332 33.079 31.823 -0.126 0.000 0.988 230 V HN 0.489 nan 8.190 nan 0.000 0.431 231 N N 2.740 121.470 118.700 0.049 0.000 2.142 231 N HA 0.168 4.908 4.740 0.001 0.000 0.186 231 N C 0.367 175.930 175.510 0.089 0.000 1.023 231 N CA 1.375 54.504 53.050 0.133 0.000 0.852 231 N CB 0.074 38.665 38.487 0.173 0.000 0.998 231 N HN 0.852 nan 8.380 nan 0.000 0.424 232 A N -0.824 121.883 122.820 -0.188 0.000 2.605 232 A HA 0.545 4.865 4.320 0.001 0.000 0.294 232 A C -1.519 175.843 177.584 -0.370 0.000 1.062 232 A CA -0.701 51.120 52.037 -0.361 0.000 0.682 232 A CB 0.982 19.867 19.000 -0.190 0.000 1.278 232 A HN -0.130 nan 8.150 nan 0.000 0.410 233 V N 0.879 120.567 119.914 -0.377 0.000 2.427 233 V HA 0.767 4.888 4.120 0.001 0.000 0.286 233 V C 0.599 176.576 176.094 -0.195 0.000 1.034 233 V CA 0.157 62.310 62.300 -0.245 0.000 0.893 233 V CB 1.191 32.889 31.823 -0.208 0.000 0.982 233 V HN 1.570 nan 8.190 nan 0.000 0.452 234 A N 3.227 125.946 122.820 -0.168 0.000 2.380 234 A HA 0.780 5.101 4.320 0.001 0.000 0.315 234 A C -0.269 177.256 177.584 -0.099 0.000 1.101 234 A CA -0.767 51.189 52.037 -0.136 0.000 0.771 234 A CB 0.961 19.862 19.000 -0.165 0.000 1.287 234 A HN 0.708 nan 8.150 nan 0.000 0.436 235 E N 0.601 120.756 120.200 -0.074 0.000 2.481 235 E HA -0.069 4.282 4.350 0.001 0.000 0.263 235 E C 0.730 177.304 176.600 -0.043 0.000 0.992 235 E CA 0.418 56.790 56.400 -0.047 0.000 0.938 235 E CB 0.354 30.034 29.700 -0.033 0.000 0.933 235 E HN 0.827 nan 8.360 nan 0.000 0.453 236 H N 3.192 122.191 119.070 -0.119 0.000 2.319 236 H HA -0.174 4.382 4.556 0.001 0.000 0.297 236 H C 1.693 176.934 175.328 -0.144 0.000 1.097 236 H CA 2.605 58.564 56.048 -0.148 0.000 1.285 236 H CB 0.164 29.860 29.762 -0.109 0.000 1.368 236 H HN 0.556 nan 8.280 nan 0.000 0.495 237 A N 0.101 122.872 122.820 -0.083 0.000 2.119 237 A HA -0.065 4.255 4.320 0.001 0.000 0.217 237 A C 1.868 179.388 177.584 -0.106 0.000 1.153 237 A CA 1.404 53.377 52.037 -0.107 0.000 0.692 237 A CB -0.135 18.866 19.000 0.001 0.000 0.799 237 A HN 0.677 nan 8.150 nan 0.000 0.458 238 E N -0.842 119.301 120.200 -0.096 0.000 2.474 238 E HA 0.097 4.447 4.350 0.001 0.000 0.195 238 E C 1.399 177.941 176.600 -0.097 0.000 1.039 238 E CA -0.262 56.094 56.400 -0.072 0.000 0.881 238 E CB 0.082 29.752 29.700 -0.049 0.000 0.970 238 E HN 0.480 nan 8.360 nan 0.000 0.486 239 L N 1.449 122.577 121.223 -0.158 0.000 2.083 239 L HA -0.190 4.151 4.340 0.001 0.000 0.209 239 L C 1.770 178.571 176.870 -0.114 0.000 1.083 239 L CA 1.939 56.675 54.840 -0.174 0.000 0.752 239 L CB 0.019 41.934 42.059 -0.240 0.000 0.899 239 L HN 0.037 nan 8.230 nan 0.000 0.433 240 E N -1.546 118.623 120.200 -0.053 0.000 2.122 240 E HA -0.115 4.236 4.350 0.001 0.000 0.190 240 E C 1.910 178.560 176.600 0.083 0.000 0.977 240 E CA 1.265 57.700 56.400 0.058 0.000 0.820 240 E CB -0.125 29.674 29.700 0.164 0.000 0.770 240 E HN 0.501 nan 8.360 nan 0.000 0.462 241 T N 1.103 115.682 114.554 0.041 0.000 2.720 241 T HA -0.144 4.207 4.350 0.001 0.000 0.268 241 T C 2.108 176.824 174.700 0.026 0.000 1.037 241 T CA 1.066 63.185 62.100 0.032 0.000 1.144 241 T CB -0.196 68.677 68.868 0.009 0.000 0.864 241 T HN -0.024 nan 8.240 nan 0.000 0.444 242 V N 1.380 121.285 119.914 -0.014 0.000 2.307 242 V HA -0.057 4.063 4.120 0.001 0.000 0.245 242 V C 2.921 178.993 176.094 -0.038 0.000 1.045 242 V CA 1.851 64.135 62.300 -0.026 0.000 1.024 242 V CB -1.443 30.294 31.823 -0.143 0.000 0.651 242 V HN 0.587 nan 8.190 nan 0.000 0.449 243 G N -0.045 108.700 108.800 -0.091 0.000 2.505 243 G HA2 -0.282 3.678 3.960 0.001 0.000 0.220 243 G HA3 -0.282 3.678 3.960 0.001 0.000 0.220 243 G C 1.605 176.564 174.900 0.098 0.000 1.145 243 G CA 1.314 46.393 45.100 -0.035 0.000 0.761 243 G HN 0.473 nan 8.290 nan 0.000 0.571 244 L N -0.396 120.883 121.223 0.094 0.000 2.109 244 L HA -0.035 4.305 4.340 0.001 0.000 0.207 244 L C 2.919 179.820 176.870 0.052 0.000 1.086 244 L CA 1.192 56.060 54.840 0.047 0.000 0.760 244 L CB -0.291 41.751 42.059 -0.029 0.000 0.910 244 L HN 0.247 nan 8.230 nan 0.000 0.437 245 Q N -0.301 119.566 119.800 0.111 0.000 2.084 245 Q HA -0.231 4.110 4.340 0.001 0.000 0.202 245 Q C 1.911 178.028 176.000 0.195 0.000 0.978 245 Q CA 2.047 57.931 55.803 0.135 0.000 0.844 245 Q CB -0.352 28.493 28.738 0.178 0.000 0.898 245 Q HN 0.376 nan 8.270 nan 0.000 0.426 246 W N 0.123 121.406 121.300 -0.028 0.000 2.358 246 W HA 0.032 4.692 4.660 0.001 0.000 0.303 246 W C 2.444 178.950 176.519 -0.022 0.000 1.208 246 W CA 1.461 58.793 57.345 -0.022 0.000 1.274 246 W CB -1.111 28.339 29.460 -0.018 0.000 1.138 246 W HN 0.299 nan 8.180 nan 0.000 0.515 247 A N 0.218 123.160 122.820 0.204 0.000 1.902 247 A HA -0.059 4.261 4.320 0.001 0.000 0.217 247 A C 2.150 179.753 177.584 0.033 0.000 1.181 247 A CA 2.668 54.766 52.037 0.102 0.000 0.623 247 A CB -1.277 17.772 19.000 0.081 0.000 0.818 247 A HN 0.165 nan 8.150 nan 0.000 0.443 248 A N -0.266 122.557 122.820 0.006 0.000 1.902 248 A HA -0.195 4.125 4.320 0.001 0.000 0.217 248 A C 1.927 179.493 177.584 -0.030 0.000 1.181 248 A CA 1.759 53.779 52.037 -0.029 0.000 0.623 248 A CB -0.546 18.427 19.000 -0.045 0.000 0.818 248 A HN 0.639 nan 8.150 nan 0.000 0.443 249 E N -0.500 119.677 120.200 -0.039 0.000 2.106 249 E HA -0.119 4.231 4.350 0.001 0.000 0.192 249 E C 1.844 178.409 176.600 -0.058 0.000 0.984 249 E CA 1.082 57.438 56.400 -0.073 0.000 0.806 249 E CB -0.245 29.367 29.700 -0.146 0.000 0.750 249 E HN 0.710 nan 8.360 nan 0.000 0.458 250 I N 1.502 122.052 120.570 -0.034 0.000 2.252 250 I HA -0.248 3.922 4.170 0.001 0.000 0.245 250 I C 1.848 177.958 176.117 -0.012 0.000 1.102 250 I CA 0.759 62.049 61.300 -0.016 0.000 1.385 250 I CB -0.178 37.831 38.000 0.016 0.000 1.064 250 I HN 0.071 nan 8.210 nan 0.000 0.414 251 N N 0.916 119.610 118.700 -0.009 0.000 2.512 251 N HA -0.038 4.703 4.740 0.001 0.000 0.183 251 N C 1.595 177.095 175.510 -0.016 0.000 1.073 251 N CA 1.093 54.137 53.050 -0.010 0.000 0.911 251 N CB -0.027 38.454 38.487 -0.009 0.000 0.964 251 N HN 0.331 nan 8.380 nan 0.000 0.447 252 A N 0.587 123.393 122.820 -0.024 0.000 2.169 252 A HA 0.013 4.334 4.320 0.001 0.000 0.212 252 A C 0.908 178.478 177.584 -0.023 0.000 1.153 252 A CA 0.405 52.428 52.037 -0.025 0.000 0.756 252 A CB 0.139 19.120 19.000 -0.031 0.000 0.813 252 A HN 0.120 nan 8.150 nan 0.000 0.471 253 K N 0.034 120.421 120.400 -0.022 0.000 2.148 253 K HA 0.367 4.687 4.320 0.001 0.000 0.239 253 K C 0.108 176.699 176.600 -0.015 0.000 1.018 253 K CA -0.393 55.882 56.287 -0.019 0.000 0.923 253 K CB 0.591 33.080 32.500 -0.019 0.000 1.117 253 K HN 0.068 nan 8.250 nan 0.000 0.477 254 S N 1.733 117.424 115.700 -0.015 0.000 2.670 254 S HA 0.009 4.479 4.470 0.001 0.000 0.308 254 S C -1.658 172.932 174.600 -0.016 0.000 1.232 254 S CA -1.130 57.061 58.200 -0.015 0.000 1.126 254 S CB -0.025 63.166 63.200 -0.015 0.000 0.897 254 S HN 0.284 nan 8.310 nan 0.000 0.508 255 P HA -0.176 nan 4.420 nan 0.000 0.216 255 P C 1.443 178.726 177.300 -0.030 0.000 1.150 255 P CA 1.119 64.207 63.100 -0.020 0.000 0.843 255 P CB 0.069 31.760 31.700 -0.015 0.000 0.787 256 Q N -0.457 119.327 119.800 -0.027 0.000 2.079 256 Q HA -0.145 4.195 4.340 0.001 0.000 0.200 256 Q C 2.050 178.028 176.000 -0.036 0.000 0.974 256 Q CA 1.780 57.563 55.803 -0.033 0.000 0.840 256 Q CB -0.633 28.088 28.738 -0.029 0.000 0.898 256 Q HN 0.108 nan 8.270 nan 0.000 0.430 257 A N 0.561 123.366 122.820 -0.026 0.000 1.933 257 A HA -0.205 4.115 4.320 0.001 0.000 0.218 257 A C 2.044 179.621 177.584 -0.012 0.000 1.175 257 A CA 1.391 53.418 52.037 -0.016 0.000 0.628 257 A CB -0.455 18.538 19.000 -0.011 0.000 0.814 257 A HN 0.442 nan 8.150 nan 0.000 0.444 258 Q N -0.610 119.178 119.800 -0.019 0.000 2.046 258 Q HA -0.175 4.165 4.340 0.001 0.000 0.200 258 Q C 2.262 178.225 176.000 -0.062 0.000 0.975 258 Q CA 1.644 57.437 55.803 -0.017 0.000 0.836 258 Q CB -0.442 28.285 28.738 -0.018 0.000 0.896 258 Q HN 0.762 nan 8.270 nan 0.000 0.428 259 R N 0.083 120.514 120.500 -0.116 0.000 2.096 259 R HA -0.133 4.207 4.340 0.001 0.000 0.240 259 R C 2.262 178.415 176.300 -0.245 0.000 1.139 259 R CA 1.587 57.534 56.100 -0.256 0.000 0.952 259 R CB -0.011 30.191 30.300 -0.163 0.000 0.854 259 R HN 0.141 nan 8.270 nan 0.000 0.436 260 M N 0.363 119.923 119.600 -0.066 0.000 2.117 260 M HA -0.152 4.329 4.480 0.001 0.000 0.262 260 M C 2.337 178.748 176.300 0.185 0.000 1.065 260 M CA 1.464 56.802 55.300 0.064 0.000 1.114 260 M CB -0.906 31.710 32.600 0.026 0.000 1.361 260 M HN 0.247 nan 8.290 nan 0.000 0.408 261 L N -0.092 121.171 121.223 0.068 0.000 2.017 261 L HA -0.236 4.104 4.340 0.001 0.000 0.208 261 L C 2.658 179.603 176.870 0.125 0.000 1.073 261 L CA 1.394 56.253 54.840 0.031 0.000 0.745 261 L CB -0.646 41.460 42.059 0.078 0.000 0.894 261 L HN 0.330 nan 8.230 nan 0.000 0.432 262 K N 0.308 120.775 120.400 0.112 0.000 2.057 262 K HA -0.185 4.135 4.320 0.001 0.000 0.207 262 K C 2.085 178.834 176.600 0.247 0.000 1.049 262 K CA 1.619 58.000 56.287 0.158 0.000 0.931 262 K CB -0.243 32.193 32.500 -0.108 0.000 0.714 262 K HN 0.179 nan 8.250 nan 0.000 0.440 263 F N 0.506 120.604 119.950 0.247 0.000 2.325 263 F HA -0.074 4.453 4.527 0.001 0.000 0.299 263 F C 2.425 178.352 175.800 0.211 0.000 1.090 263 F CA 0.103 58.270 58.000 0.279 0.000 1.392 263 F CB -0.057 39.141 39.000 0.330 0.000 1.053 263 F HN 0.189 nan 8.300 nan 0.000 0.521 264 A N 0.273 123.253 122.820 0.267 0.000 1.898 264 A HA -0.155 4.165 4.320 0.001 0.000 0.216 264 A C 1.898 179.390 177.584 -0.153 0.000 1.181 264 A CA 1.213 53.119 52.037 -0.218 0.000 0.620 264 A CB -1.182 17.645 19.000 -0.288 0.000 0.819 264 A HN 0.371 nan 8.150 nan 0.000 0.442 265 F N 0.196 120.192 119.950 0.077 0.000 2.234 265 F HA -0.134 4.394 4.527 0.001 0.000 0.299 265 F C 2.218 178.091 175.800 0.121 0.000 1.087 265 F CA 1.100 59.153 58.000 0.088 0.000 1.340 265 F CB -0.134 38.930 39.000 0.107 0.000 1.031 265 F HN 0.193 nan 8.300 nan 0.000 0.500 266 N N 0.359 119.261 118.700 0.336 0.000 2.331 266 N HA -0.095 4.645 4.740 0.001 0.000 0.180 266 N C 1.920 177.531 175.510 0.169 0.000 1.019 266 N CA 0.425 53.635 53.050 0.266 0.000 0.881 266 N CB -0.396 38.290 38.487 0.333 0.000 0.972 266 N HN 0.273 nan 8.380 nan 0.000 0.435 267 L N 0.510 121.791 121.223 0.095 0.000 1.944 267 L HA -0.190 4.151 4.340 0.001 0.000 0.218 267 L C 1.845 178.720 176.870 0.008 0.000 1.075 267 L CA 1.452 56.295 54.840 0.006 0.000 0.767 267 L CB -0.390 41.572 42.059 -0.163 0.000 0.890 267 L HN 0.135 nan 8.230 nan 0.000 0.434 268 L N -0.409 120.812 121.223 -0.002 0.000 2.046 268 L HA -0.257 4.083 4.340 0.001 0.000 0.208 268 L C 2.313 179.205 176.870 0.037 0.000 1.077 268 L CA 1.302 56.146 54.840 0.007 0.000 0.747 268 L CB -0.814 41.245 42.059 0.001 0.000 0.896 268 L HN 0.353 nan 8.230 nan 0.000 0.432 269 D N 0.131 120.576 120.400 0.074 0.000 2.158 269 D HA -0.197 4.443 4.640 0.001 0.000 0.197 269 D C 1.339 177.680 176.300 0.068 0.000 0.995 269 D CA 1.355 55.409 54.000 0.091 0.000 0.846 269 D CB -0.196 40.700 40.800 0.160 0.000 0.941 269 D HN 0.295 nan 8.370 nan 0.000 0.456 270 D N -0.642 119.808 120.400 0.083 0.000 2.342 270 D HA 0.235 4.876 4.640 0.001 0.000 0.221 270 D C 1.424 177.748 176.300 0.041 0.000 1.101 270 D CA 0.569 54.623 54.000 0.091 0.000 0.837 270 D CB 0.374 41.263 40.800 0.149 0.000 0.938 270 D HN 0.190 nan 8.370 nan 0.000 0.508 271 G N 1.173 109.985 108.800 0.021 0.000 2.596 271 G HA2 -0.371 3.589 3.960 0.001 0.000 0.295 271 G HA3 -0.371 3.589 3.960 0.001 0.000 0.295 271 G C 1.053 175.944 174.900 -0.015 0.000 1.240 271 G CA 0.247 45.348 45.100 0.002 0.000 0.985 271 G HN 0.336 nan 8.290 nan 0.000 0.555 272 L N 0.377 121.588 121.223 -0.021 0.000 2.217 272 L HA -0.038 4.303 4.340 0.001 0.000 0.211 272 L C 3.143 179.974 176.870 -0.066 0.000 1.107 272 L CA 1.191 56.010 54.840 -0.035 0.000 0.783 272 L CB -0.534 41.507 42.059 -0.030 0.000 0.919 272 L HN 0.412 nan 8.230 nan 0.000 0.442 273 V N -0.087 119.783 119.914 -0.073 0.000 2.358 273 V HA -0.175 3.946 4.120 0.001 0.000 0.246 273 V C 2.627 178.597 176.094 -0.208 0.000 1.047 273 V CA 1.920 64.120 62.300 -0.165 0.000 1.035 273 V CB -1.248 30.484 31.823 -0.151 0.000 0.658 273 V HN 0.547 nan 8.190 nan 0.000 0.452 274 G N -0.905 107.837 108.800 -0.096 0.000 2.440 274 G HA2 -0.351 3.610 3.960 0.001 0.000 0.218 274 G HA3 -0.351 3.610 3.960 0.001 0.000 0.218 274 G C 1.548 176.414 174.900 -0.055 0.000 1.154 274 G CA 1.076 46.141 45.100 -0.060 0.000 0.767 274 G HN 0.545 nan 8.290 nan 0.000 0.552 275 Q N -0.359 119.416 119.800 -0.042 0.000 2.084 275 Q HA -0.159 4.181 4.340 0.001 0.000 0.202 275 Q C 2.527 178.510 176.000 -0.029 0.000 0.978 275 Q CA 1.674 57.474 55.803 -0.006 0.000 0.844 275 Q CB -0.287 28.444 28.738 -0.012 0.000 0.898 275 Q HN 0.637 nan 8.270 nan 0.000 0.426 276 Q N 0.061 119.800 119.800 -0.101 0.000 2.061 276 Q HA -0.208 4.133 4.340 0.001 0.000 0.204 276 Q C 2.107 177.984 176.000 -0.205 0.000 0.984 276 Q CA 1.650 57.368 55.803 -0.142 0.000 0.846 276 Q CB -0.104 28.528 28.738 -0.177 0.000 0.902 276 Q HN 0.511 nan 8.270 nan 0.000 0.421 277 L N -0.530 120.495 121.223 -0.330 0.000 2.072 277 L HA -0.137 4.204 4.340 0.001 0.000 0.205 277 L C 2.353 178.966 176.870 -0.428 0.000 1.079 277 L CA 0.940 55.421 54.840 -0.599 0.000 0.752 277 L CB -0.384 41.035 42.059 -1.067 0.000 0.906 277 L HN 0.244 nan 8.230 nan 0.000 0.436 278 F N 0.459 120.238 119.950 -0.286 0.000 2.163 278 F HA -0.130 4.397 4.527 0.001 0.000 0.297 278 F C 2.408 178.186 175.800 -0.037 0.000 1.094 278 F CA 1.141 59.115 58.000 -0.042 0.000 1.290 278 F CB -0.157 38.853 39.000 0.018 0.000 1.017 278 F HN -0.020 nan 8.300 nan 0.000 0.483 279 A N 0.256 123.110 122.820 0.057 0.000 1.930 279 A HA -0.011 4.309 4.320 0.001 0.000 0.217 279 A C 2.480 179.999 177.584 -0.109 0.000 1.175 279 A CA 1.438 53.460 52.037 -0.024 0.000 0.627 279 A CB -1.801 17.209 19.000 0.017 0.000 0.815 279 A HN 0.496 nan 8.150 nan 0.000 0.443 280 G N -0.112 108.615 108.800 -0.122 0.000 2.513 280 G HA2 -0.287 3.673 3.960 0.001 0.000 0.219 280 G HA3 -0.287 3.673 3.960 0.001 0.000 0.219 280 G C 1.382 176.211 174.900 -0.119 0.000 1.160 280 G CA 1.173 46.198 45.100 -0.125 0.000 0.767 280 G HN 0.495 nan 8.290 nan 0.000 0.571 281 E N 0.788 120.901 120.200 -0.145 0.000 2.106 281 E HA -0.015 4.335 4.350 0.001 0.000 0.192 281 E C 2.922 179.403 176.600 -0.200 0.000 0.984 281 E CA 0.952 57.269 56.400 -0.139 0.000 0.806 281 E CB -0.585 29.051 29.700 -0.106 0.000 0.750 281 E HN 0.387 nan 8.360 nan 0.000 0.458 282 A N 0.835 123.485 122.820 -0.283 0.000 1.902 282 A HA -0.152 4.169 4.320 0.001 0.000 0.217 282 A C 2.447 179.965 177.584 -0.111 0.000 1.181 282 A CA 1.991 53.899 52.037 -0.216 0.000 0.623 282 A CB -0.883 17.993 19.000 -0.206 0.000 0.818 282 A HN 0.224 nan 8.150 nan 0.000 0.443 283 T N -0.816 113.685 114.554 -0.089 0.000 2.746 283 T HA -0.156 4.195 4.350 0.001 0.000 0.267 283 T C 2.083 176.776 174.700 -0.012 0.000 1.039 283 T CA 1.458 63.532 62.100 -0.043 0.000 1.142 283 T CB -0.235 68.604 68.868 -0.047 0.000 0.866 283 T HN 0.505 nan 8.240 nan 0.000 0.444 284 R N 0.491 120.966 120.500 -0.042 0.000 2.073 284 R HA -0.015 4.326 4.340 0.001 0.000 0.234 284 R C 2.395 178.702 176.300 0.012 0.000 1.134 284 R CA 1.175 57.259 56.100 -0.026 0.000 0.952 284 R CB -0.445 29.824 30.300 -0.053 0.000 0.850 284 R HN 0.385 nan 8.270 nan 0.000 0.433 285 L N 0.013 121.220 121.223 -0.028 0.000 2.083 285 L HA -0.130 4.210 4.340 0.001 0.000 0.209 285 L C 2.675 179.542 176.870 -0.006 0.000 1.083 285 L CA 1.265 56.090 54.840 -0.025 0.000 0.752 285 L CB -0.515 41.505 42.059 -0.065 0.000 0.899 285 L HN 0.273 nan 8.230 nan 0.000 0.433 286 A N -0.877 121.939 122.820 -0.007 0.000 1.969 286 A HA -0.266 4.055 4.320 0.001 0.000 0.218 286 A C 2.174 179.769 177.584 0.019 0.000 1.169 286 A CA 1.181 53.209 52.037 -0.015 0.000 0.635 286 A CB -0.836 18.145 19.000 -0.031 0.000 0.810 286 A HN 0.451 nan 8.150 nan 0.000 0.445 287 Y N 0.313 120.580 120.300 -0.055 0.000 2.256 287 Y HA -0.210 4.341 4.550 0.001 0.000 0.288 287 Y C 2.275 178.157 175.900 -0.031 0.000 1.155 287 Y CA 2.012 60.088 58.100 -0.039 0.000 1.203 287 Y CB -0.259 38.181 38.460 -0.033 0.000 0.980 287 Y HN 0.297 nan 8.280 nan 0.000 0.530 288 M N -0.160 119.505 119.600 0.110 0.000 2.374 288 M HA -0.070 4.410 4.480 0.001 0.000 0.264 288 M C 0.927 177.215 176.300 -0.021 0.000 1.067 288 M CA 1.102 56.432 55.300 0.051 0.000 1.103 288 M CB -0.713 31.916 32.600 0.048 0.000 1.402 288 M HN 0.201 nan 8.290 nan 0.000 0.444 289 T N -2.040 112.479 114.554 -0.058 0.000 2.868 289 T HA 0.076 4.426 4.350 0.001 0.000 0.292 289 T C 0.684 175.317 174.700 -0.113 0.000 1.028 289 T CA -0.755 61.298 62.100 -0.079 0.000 1.059 289 T CB 1.165 69.968 68.868 -0.109 0.000 0.991 289 T HN 0.074 nan 8.240 nan 0.000 0.531 290 D N 0.287 120.636 120.400 -0.084 0.000 2.117 290 D HA -0.119 4.522 4.640 0.001 0.000 0.197 290 D C 1.831 177.952 176.300 -0.298 0.000 0.987 290 D CA 1.411 55.387 54.000 -0.039 0.000 0.829 290 D CB -0.219 40.706 40.800 0.207 0.000 0.961 290 D HN 0.909 nan 8.370 nan 0.000 0.460 291 E N 0.799 120.514 120.200 -0.810 0.000 2.049 291 E HA -0.223 4.127 4.350 0.001 0.000 0.198 291 E C 1.931 178.389 176.600 -0.237 0.000 1.007 291 E CA 1.587 57.358 56.400 -1.049 0.000 0.809 291 E CB -0.022 29.142 29.700 -0.893 0.000 0.749 291 E HN 0.185 nan 8.360 nan 0.000 0.450 292 A N 0.127 122.832 122.820 -0.192 0.000 2.014 292 A HA -0.038 4.283 4.320 0.001 0.000 0.218 292 A C 2.368 179.867 177.584 -0.142 0.000 1.163 292 A CA 0.966 52.930 52.037 -0.121 0.000 0.652 292 A CB -0.340 18.546 19.000 -0.190 0.000 0.808 292 A HN 0.232 nan 8.150 nan 0.000 0.449 293 V N 0.362 120.185 119.914 -0.151 0.000 2.287 293 V HA -0.288 3.832 4.120 0.001 0.000 0.248 293 V C 2.650 178.723 176.094 -0.035 0.000 1.053 293 V CA 2.547 64.781 62.300 -0.110 0.000 1.027 293 V CB -0.657 31.126 31.823 -0.067 0.000 0.646 293 V HN 0.779 nan 8.190 nan 0.000 0.447 294 E N 0.927 121.135 120.200 0.012 0.000 2.097 294 E HA -0.178 4.173 4.350 0.001 0.000 0.196 294 E C 2.140 178.717 176.600 -0.038 0.000 1.000 294 E CA 1.936 58.344 56.400 0.012 0.000 0.804 294 E CB -0.892 28.870 29.700 0.104 0.000 0.740 294 E HN 0.486 nan 8.360 nan 0.000 0.454 295 G N 0.083 108.940 108.800 0.096 0.000 2.418 295 G HA2 -0.286 3.674 3.960 0.001 0.000 0.217 295 G HA3 -0.286 3.674 3.960 0.001 0.000 0.217 295 G C 1.787 176.751 174.900 0.108 0.000 1.158 295 G CA 0.771 46.002 45.100 0.219 0.000 0.771 295 G HN 0.222 nan 8.290 nan 0.000 0.545 296 R N 0.160 120.682 120.500 0.035 0.000 2.073 296 R HA -0.063 4.277 4.340 0.001 0.000 0.234 296 R C 2.330 178.692 176.300 0.103 0.000 1.134 296 R CA 1.650 57.774 56.100 0.040 0.000 0.952 296 R CB -0.208 30.054 30.300 -0.064 0.000 0.850 296 R HN 0.267 nan 8.270 nan 0.000 0.433 297 D N 0.322 120.749 120.400 0.045 0.000 2.088 297 D HA -0.166 4.475 4.640 0.001 0.000 0.191 297 D C 1.823 178.147 176.300 0.040 0.000 0.992 297 D CA 1.656 55.676 54.000 0.034 0.000 0.831 297 D CB -0.673 40.129 40.800 0.003 0.000 0.973 297 D HN 0.238 nan 8.370 nan 0.000 0.447 298 A N 0.514 123.339 122.820 0.009 0.000 1.985 298 A HA -0.272 4.048 4.320 0.001 0.000 0.223 298 A C 2.169 179.800 177.584 0.077 0.000 1.189 298 A CA 1.888 53.925 52.037 -0.000 0.000 0.658 298 A CB -1.184 17.772 19.000 -0.073 0.000 0.820 298 A HN 0.311 nan 8.150 nan 0.000 0.464 299 F N 0.205 120.146 119.950 -0.014 0.000 2.163 299 F HA -0.026 4.501 4.527 0.000 0.000 0.297 299 F C 1.893 177.695 175.800 0.004 0.000 1.094 299 F CA 1.672 59.676 58.000 0.006 0.000 1.290 299 F CB -0.196 38.820 39.000 0.026 0.000 1.017 299 F HN 0.157 nan 8.300 nan 0.000 0.483 300 L N -0.288 120.935 121.223 -0.000 0.000 2.068 300 L HA -0.134 4.206 4.340 0.001 0.000 0.204 300 L C 2.094 178.899 176.870 -0.107 0.000 1.076 300 L CA 1.041 55.820 54.840 -0.103 0.000 0.753 300 L CB -1.020 41.050 42.059 0.018 0.000 0.910 300 L HN 0.077 nan 8.230 nan 0.000 0.439 301 Q N 0.683 120.451 119.800 -0.053 0.000 2.557 301 Q HA -0.103 4.238 4.340 0.001 0.000 0.217 301 Q C 0.139 176.098 176.000 -0.068 0.000 0.978 301 Q CA 0.142 55.914 55.803 -0.052 0.000 0.950 301 Q CB -0.030 28.689 28.738 -0.032 0.000 0.991 301 Q HN 0.271 nan 8.270 nan 0.000 0.533 302 K N 0.248 120.586 120.400 -0.105 0.000 3.048 302 K HA -0.256 4.064 4.320 0.001 0.000 0.274 302 K C -0.217 176.349 176.600 -0.058 0.000 1.098 302 K CA 1.107 57.330 56.287 -0.107 0.000 0.807 302 K CB -1.006 31.427 32.500 -0.110 0.000 1.217 302 K HN 0.416 nan 8.250 nan 0.000 0.477 303 R N -0.862 119.612 120.500 -0.043 0.000 2.797 303 R HA 0.631 4.971 4.340 0.001 0.000 0.251 303 R C -2.770 173.511 176.300 -0.032 0.000 1.107 303 R CA -2.083 53.995 56.100 -0.038 0.000 1.084 303 R CB 0.329 30.600 30.300 -0.049 0.000 1.205 303 R HN -0.249 nan 8.270 nan 0.000 0.515 304 P HA 0.251 nan 4.420 nan 0.000 0.286 304 P C -2.417 174.795 177.300 -0.148 0.000 1.269 304 P CA -1.455 61.612 63.100 -0.055 0.000 0.787 304 P CB 0.459 32.137 31.700 -0.036 0.000 0.920 305 P HA 0.164 nan 4.420 nan 0.000 0.272 305 P C -0.798 176.119 177.300 -0.638 0.000 1.230 305 P CA 0.207 62.969 63.100 -0.563 0.000 0.788 305 P CB 0.616 31.707 31.700 -1.016 0.000 0.949 306 D N 0.806 120.851 120.400 -0.591 0.000 2.440 306 D HA 0.211 4.851 4.640 0.001 0.000 0.239 306 D C -0.005 176.132 176.300 -0.272 0.000 1.084 306 D CA -0.147 53.629 54.000 -0.374 0.000 0.843 306 D CB 0.284 40.967 40.800 -0.195 0.000 1.097 306 D HN 0.386 nan 8.370 nan 0.000 0.531 307 W N 1.395 122.769 121.300 0.122 0.000 3.290 307 W HA -0.004 4.657 4.660 0.000 0.000 0.287 307 W C 2.027 178.578 176.519 0.054 0.000 1.288 307 W CA -0.329 57.161 57.345 0.242 0.000 1.725 307 W CB -0.049 29.532 29.460 0.201 0.000 1.103 307 W HN 0.301 nan 8.180 nan 0.000 0.670 308 S N 1.539 117.289 115.700 0.082 0.000 2.381 308 S HA -0.256 4.215 4.470 0.001 0.000 0.230 308 S C -0.400 174.097 174.600 -0.171 0.000 1.052 308 S CA 1.469 59.649 58.200 -0.033 0.000 1.068 308 S CB -2.231 60.931 63.200 -0.064 0.000 0.918 308 S HN 0.201 nan 8.310 nan 0.000 0.448 309 P HA 0.139 nan 4.420 nan 0.000 0.230 309 P C -0.278 176.654 177.300 -0.614 0.000 1.158 309 P CA 0.557 63.273 63.100 -0.641 0.000 0.769 309 P CB -0.283 30.837 31.700 -0.968 0.000 0.807 310 F N 1.368 121.368 119.950 0.083 0.000 2.449 310 F HA 0.447 4.974 4.527 0.001 0.000 0.342 310 F C -1.989 173.781 175.800 -0.051 0.000 1.127 310 F CA -2.944 55.090 58.000 0.056 0.000 0.975 310 F CB 0.695 39.785 39.000 0.149 0.000 1.146 310 F HN -0.239 nan 8.300 nan 0.000 0.444 311 P HA 0.288 nan 4.420 nan 0.000 0.274 311 P C -0.651 176.491 177.300 -0.264 0.000 1.256 311 P CA -0.805 62.137 63.100 -0.263 0.000 0.795 311 P CB 0.772 32.172 31.700 -0.501 0.000 1.038 312 R N 0.380 120.802 120.500 -0.129 0.000 2.870 312 R HA 0.242 4.583 4.340 0.001 0.000 0.254 312 R C -0.432 175.914 176.300 0.075 0.000 1.392 312 R CA -0.200 55.894 56.100 -0.009 0.000 1.322 312 R CB -1.487 28.833 30.300 0.034 0.000 1.205 312 R HN 0.417 nan 8.270 nan 0.000 0.597 313 Y N 2.692 123.071 120.300 0.131 0.000 2.702 313 Y HA -0.040 4.511 4.550 0.001 0.000 0.336 313 Y C 0.707 176.713 175.900 0.178 0.000 1.235 313 Y CA 0.396 58.549 58.100 0.088 0.000 1.492 313 Y CB 0.240 38.701 38.460 0.002 0.000 1.308 313 Y HN 0.377 nan 8.280 nan 0.000 0.589 314 F N 0.000 120.055 119.950 0.175 0.000 2.286 314 F HA 0.000 4.527 4.527 0.001 0.000 0.279 314 F CA 0.000 58.060 58.000 0.100 0.000 1.383 314 F CB 0.000 39.035 39.000 0.058 0.000 1.145 314 F HN 0.000 nan 8.300 nan 0.000 0.574