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 1q51_1_A DATA FIRST_RESID 18 DATA SEQUENCE NPFDAKAWRL VDGFDDLTDI TYHRHVDDAT VRVAFNRPEV RNAFRPHTVD DATA SEQUENCE ELYRVLDHAR MSPDVGVVLL TGNGPSPKDG GWAFCSGGDQ XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXLHIL 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 0.000 175.538 175.510 0.046 0.000 1.280 18 N CA 0.000 53.187 53.050 0.229 0.000 0.885 18 N CB 0.000 38.684 38.487 0.328 0.000 1.341 19 P HA 0.006 nan 4.420 nan 0.000 0.218 19 P C 0.427 177.774 177.300 0.078 0.000 1.149 19 P CA 0.623 63.632 63.100 -0.152 0.000 0.817 19 P CB 0.021 31.512 31.700 -0.349 0.000 0.785 20 F N 2.095 122.039 119.950 -0.011 0.000 2.533 20 F HA 0.176 4.703 4.527 0.000 0.000 0.378 20 F C 0.237 176.090 175.800 0.088 0.000 1.070 20 F CA -1.264 56.752 58.000 0.027 0.000 1.172 20 F CB -0.262 38.732 39.000 -0.010 0.000 1.085 20 F HN -0.222 nan 8.300 nan 0.000 0.552 21 D N 5.615 125.852 120.400 -0.272 0.000 2.473 21 D HA 0.348 4.988 4.640 0.000 0.000 0.226 21 D C 0.858 176.794 176.300 -0.608 0.000 1.089 21 D CA 0.032 53.831 54.000 -0.334 0.000 0.883 21 D CB 1.235 41.985 40.800 -0.084 0.000 1.029 21 D HN 0.640 nan 8.370 nan 0.000 0.517 22 A N 4.982 127.280 122.820 -0.870 0.000 1.948 22 A HA -0.215 4.105 4.320 0.000 0.000 0.220 22 A C 1.973 179.436 177.584 -0.203 0.000 1.177 22 A CA 1.222 52.885 52.037 -0.624 0.000 0.636 22 A CB -0.326 18.493 19.000 -0.301 0.000 0.815 22 A HN 0.578 nan 8.150 nan 0.000 0.449 23 K N -0.654 119.636 120.400 -0.183 0.000 2.360 23 K HA -0.026 4.294 4.320 0.000 0.000 0.201 23 K C 1.861 178.339 176.600 -0.203 0.000 1.046 23 K CA 0.920 57.124 56.287 -0.138 0.000 0.945 23 K CB -0.205 32.224 32.500 -0.118 0.000 0.750 23 K HN 0.501 nan 8.250 nan 0.000 0.464 24 A N -0.186 122.462 122.820 -0.286 0.000 2.178 24 A HA 0.019 4.339 4.320 0.000 0.000 0.211 24 A C -0.145 176.927 177.584 -0.853 0.000 1.157 24 A CA 0.000 51.670 52.037 -0.612 0.000 0.780 24 A CB 0.006 18.649 19.000 -0.595 0.000 0.828 24 A HN 0.212 nan 8.150 nan 0.000 0.476 25 W N -0.306 120.950 121.300 -0.074 0.000 2.736 25 W HA 0.684 5.344 4.660 0.000 0.000 0.335 25 W C -0.065 176.548 176.519 0.157 0.000 1.059 25 W CA -0.727 56.675 57.345 0.096 0.000 1.226 25 W CB 1.157 30.760 29.460 0.237 0.000 1.416 25 W HN -0.159 nan 8.180 nan 0.000 0.505 26 R N 2.176 122.900 120.500 0.373 0.000 2.740 26 R HA 0.552 4.892 4.340 0.000 0.000 0.282 26 R C -0.594 175.786 176.300 0.135 0.000 0.969 26 R CA -1.356 54.877 56.100 0.221 0.000 0.918 26 R CB 1.626 31.973 30.300 0.078 0.000 1.175 26 R HN 0.530 nan 8.270 nan 0.000 0.464 27 L N 1.052 122.262 121.223 -0.021 0.000 2.483 27 L HA 0.139 4.479 4.340 0.000 0.000 0.275 27 L C 0.352 177.118 176.870 -0.174 0.000 1.220 27 L CA -0.176 54.525 54.840 -0.232 0.000 0.833 27 L CB 0.274 42.226 42.059 -0.179 0.000 1.102 27 L HN 0.123 nan 8.230 nan 0.000 0.490 28 V N 0.971 120.719 119.914 -0.278 0.000 2.509 28 V HA 0.100 4.220 4.120 0.000 0.000 0.284 28 V C -0.468 175.603 176.094 -0.037 0.000 1.047 28 V CA -0.731 61.414 62.300 -0.258 0.000 0.952 28 V CB 1.522 32.910 31.823 -0.726 0.000 0.988 28 V HN 0.681 nan 8.190 nan 0.000 0.469 29 D N 3.450 123.850 120.400 -0.001 0.000 2.425 29 D HA 0.456 5.096 4.640 0.000 0.000 0.247 29 D C 1.037 177.345 176.300 0.013 0.000 1.147 29 D CA 1.314 55.325 54.000 0.017 0.000 0.879 29 D CB 0.776 41.585 40.800 0.014 0.000 1.179 29 D HN 0.936 nan 8.370 nan 0.000 0.456 30 G N 0.913 109.678 108.800 -0.060 0.000 2.163 30 G HA2 -0.258 3.702 3.960 0.000 0.000 0.213 30 G HA3 -0.258 3.702 3.960 0.000 0.000 0.213 30 G C 0.287 174.899 174.900 -0.481 0.000 0.991 30 G CA -0.594 44.348 45.100 -0.263 0.000 0.653 30 G HN 0.424 nan 8.290 nan 0.000 0.518 31 F N 1.103 121.027 119.950 -0.044 0.000 2.835 31 F HA 0.333 4.860 4.527 0.000 0.000 0.342 31 F C 1.183 176.970 175.800 -0.021 0.000 1.202 31 F CA -0.534 57.454 58.000 -0.021 0.000 1.240 31 F CB 0.768 39.772 39.000 0.006 0.000 1.005 31 F HN 0.009 nan 8.300 nan 0.000 0.507 32 D N 0.623 121.067 120.400 0.074 0.000 2.312 32 D HA -0.114 4.526 4.640 0.000 0.000 0.211 32 D C 1.444 177.777 176.300 0.055 0.000 0.964 32 D CA 1.064 55.095 54.000 0.051 0.000 0.877 32 D CB 0.049 40.861 40.800 0.020 0.000 0.924 32 D HN 0.445 nan 8.370 nan 0.000 0.515 33 D N 0.293 120.728 120.400 0.060 0.000 2.363 33 D HA -0.078 4.562 4.640 0.000 0.000 0.226 33 D C 0.927 177.294 176.300 0.112 0.000 1.020 33 D CA -0.063 53.979 54.000 0.070 0.000 0.892 33 D CB -0.331 40.502 40.800 0.055 0.000 0.900 33 D HN 0.194 nan 8.370 nan 0.000 0.531 34 L N 1.617 122.915 121.223 0.126 0.000 2.462 34 L HA 0.080 4.420 4.340 0.000 0.000 0.272 34 L C 1.788 178.719 176.870 0.102 0.000 1.166 34 L CA 0.163 55.074 54.840 0.119 0.000 0.880 34 L CB 0.970 43.084 42.059 0.093 0.000 1.142 34 L HN 0.072 nan 8.230 nan 0.000 0.473 35 T N -3.018 111.626 114.554 0.150 0.000 3.056 35 T HA 0.046 4.396 4.350 0.000 0.000 0.241 35 T C 0.869 175.626 174.700 0.096 0.000 1.006 35 T CA 0.049 62.228 62.100 0.132 0.000 1.115 35 T CB 0.193 69.165 68.868 0.174 0.000 0.939 35 T HN 0.471 nan 8.240 nan 0.000 0.462 36 D N 0.822 121.274 120.400 0.087 0.000 2.369 36 D HA 0.345 4.985 4.640 0.000 0.000 0.211 36 D C 0.093 176.387 176.300 -0.011 0.000 1.077 36 D CA 0.036 54.070 54.000 0.057 0.000 0.842 36 D CB 0.751 41.603 40.800 0.088 0.000 0.947 36 D HN 0.391 nan 8.370 nan 0.000 0.509 37 I N 0.670 121.202 120.570 -0.064 0.000 2.802 37 I HA 0.189 4.359 4.170 0.000 0.000 0.298 37 I C -0.047 176.007 176.117 -0.104 0.000 1.176 37 I CA -0.607 60.602 61.300 -0.151 0.000 1.025 37 I CB 2.157 40.005 38.000 -0.254 0.000 1.243 37 I HN -0.226 nan 8.210 nan 0.000 0.424 38 T N 1.343 115.830 114.554 -0.111 0.000 2.932 38 T HA 0.667 5.017 4.350 0.000 0.000 0.289 38 T C -1.243 173.455 174.700 -0.004 0.000 1.039 38 T CA -0.693 61.382 62.100 -0.042 0.000 1.024 38 T CB 2.525 71.408 68.868 0.024 0.000 1.090 38 T HN 0.407 nan 8.240 nan 0.000 0.496 39 Y N 1.591 121.768 120.300 -0.204 0.000 2.315 39 Y HA 0.510 5.060 4.550 0.000 0.000 0.324 39 Y C -1.549 174.183 175.900 -0.281 0.000 1.062 39 Y CA -1.529 56.417 58.100 -0.257 0.000 1.159 39 Y CB 0.788 38.971 38.460 -0.461 0.000 1.145 39 Y HN 0.949 nan 8.280 nan 0.000 0.442 40 H N 2.967 122.000 119.070 -0.063 0.000 2.679 40 H HA 0.714 5.270 4.556 0.000 0.000 0.367 40 H C -0.841 174.564 175.328 0.128 0.000 1.162 40 H CA -0.974 55.081 56.048 0.012 0.000 1.181 40 H CB 1.750 31.594 29.762 0.136 0.000 1.693 40 H HN 0.540 nan 8.280 nan 0.000 0.538 41 R N 1.004 121.678 120.500 0.291 0.000 2.589 41 R HA 0.252 4.592 4.340 0.000 0.000 0.293 41 R C -0.772 175.786 176.300 0.431 0.000 0.963 41 R CA -0.613 55.677 56.100 0.316 0.000 0.905 41 R CB 0.628 30.977 30.300 0.082 0.000 1.144 41 R HN 0.756 nan 8.270 nan 0.000 0.459 42 H N 3.609 122.783 119.070 0.173 0.000 2.690 42 H HA 0.036 4.592 4.556 0.000 0.000 0.365 42 H C 0.989 176.217 175.328 -0.166 0.000 1.142 42 H CA 0.747 56.605 56.048 -0.317 0.000 1.417 42 H CB 1.400 30.831 29.762 -0.553 0.000 1.446 42 H HN 0.569 nan 8.280 nan 0.000 0.599 43 V N 1.130 120.580 119.914 -0.775 0.000 2.626 43 V HA -0.122 3.998 4.120 0.000 0.000 0.252 43 V C 0.834 176.805 176.094 -0.205 0.000 1.067 43 V CA 1.925 63.983 62.300 -0.403 0.000 1.081 43 V CB -0.049 31.538 31.823 -0.393 0.000 0.686 43 V HN 0.645 nan 8.190 nan 0.000 0.468 44 D N -0.931 119.411 120.400 -0.096 0.000 2.626 44 D HA 0.155 4.795 4.640 0.000 0.000 0.274 44 D C 0.202 176.591 176.300 0.149 0.000 1.045 44 D CA 0.333 54.380 54.000 0.078 0.000 0.925 44 D CB 0.098 40.943 40.800 0.074 0.000 1.260 44 D HN 0.466 nan 8.370 nan 0.000 0.490 45 D N 0.568 121.147 120.400 0.299 0.000 2.312 45 D HA 0.399 5.039 4.640 0.000 0.000 0.248 45 D C 0.187 176.521 176.300 0.057 0.000 1.086 45 D CA -0.355 53.667 54.000 0.037 0.000 0.948 45 D CB 1.101 41.751 40.800 -0.249 0.000 1.162 45 D HN -0.087 nan 8.370 nan 0.000 0.446 46 A N 1.114 123.953 122.820 0.031 0.000 3.074 46 A HA 0.369 4.689 4.320 0.000 0.000 0.251 46 A C -0.148 177.482 177.584 0.078 0.000 1.695 46 A CA -0.032 52.039 52.037 0.056 0.000 1.343 46 A CB -0.717 18.307 19.000 0.039 0.000 1.078 46 A HN 0.339 nan 8.150 nan 0.000 0.644 47 T N 0.213 114.838 114.554 0.119 0.000 2.916 47 T HA 0.535 4.885 4.350 0.000 0.000 0.298 47 T C -0.266 174.653 174.700 0.365 0.000 1.031 47 T CA -0.411 61.802 62.100 0.189 0.000 0.993 47 T CB 1.653 70.599 68.868 0.128 0.000 1.045 47 T HN 0.700 nan 8.240 nan 0.000 0.454 48 V N 0.877 121.005 119.914 0.357 0.000 2.881 48 V HA 0.809 4.929 4.120 0.000 0.000 0.316 48 V C -0.318 175.935 176.094 0.265 0.000 1.070 48 V CA -1.345 61.196 62.300 0.402 0.000 0.976 48 V CB 1.876 33.918 31.823 0.365 0.000 1.038 48 V HN 0.884 nan 8.190 nan 0.000 0.446 49 R N 1.850 122.379 120.500 0.047 0.000 2.360 49 R HA 0.766 5.106 4.340 0.000 0.000 0.318 49 R C -1.916 174.319 176.300 -0.108 0.000 0.950 49 R CA -0.417 55.498 56.100 -0.308 0.000 0.837 49 R CB 1.863 31.444 30.300 -1.198 0.000 1.165 49 R HN 0.760 nan 8.270 nan 0.000 0.458 50 V N 3.244 123.083 119.914 -0.125 0.000 2.487 50 V HA 0.802 4.922 4.120 0.000 0.000 0.298 50 V C -0.616 175.350 176.094 -0.213 0.000 1.028 50 V CA -0.727 61.464 62.300 -0.182 0.000 0.860 50 V CB 1.555 33.220 31.823 -0.264 0.000 0.991 50 V HN 0.919 nan 8.190 nan 0.000 0.427 51 A N 4.109 126.777 122.820 -0.254 0.000 2.459 51 A HA 0.838 5.158 4.320 0.000 0.000 0.296 51 A C -0.931 176.511 177.584 -0.237 0.000 1.039 51 A CA -0.530 51.389 52.037 -0.196 0.000 0.698 51 A CB 0.839 19.733 19.000 -0.178 0.000 1.261 51 A HN 0.572 nan 8.150 nan 0.000 0.405 52 F N 1.373 121.248 119.950 -0.126 0.000 2.563 52 F HA 0.177 4.704 4.527 0.000 0.000 0.363 52 F C 1.322 177.061 175.800 -0.103 0.000 1.123 52 F CA 1.056 58.978 58.000 -0.129 0.000 1.307 52 F CB 0.713 39.605 39.000 -0.179 0.000 1.115 52 F HN 0.728 nan 8.300 nan 0.000 0.592 53 N N 1.946 120.698 118.700 0.087 0.000 2.571 53 N HA 0.258 4.998 4.740 0.000 0.000 0.298 53 N C -0.934 174.593 175.510 0.028 0.000 1.671 53 N CA -0.335 52.727 53.050 0.021 0.000 0.900 53 N CB 0.186 38.663 38.487 -0.016 0.000 1.365 53 N HN 0.464 nan 8.380 nan 0.000 0.493 54 R N 0.389 120.912 120.500 0.039 0.000 2.835 54 R HA 0.274 4.614 4.340 0.000 0.000 0.290 54 R C -1.878 174.402 176.300 -0.033 0.000 1.410 54 R CA -1.330 54.774 56.100 0.006 0.000 1.590 54 R CB 0.921 31.232 30.300 0.019 0.000 1.288 54 R HN 0.209 nan 8.270 nan 0.000 0.637 55 P HA -0.192 nan 4.420 nan 0.000 0.221 55 P C 0.191 177.433 177.300 -0.097 0.000 1.145 55 P CA 1.316 64.363 63.100 -0.088 0.000 0.795 55 P CB 0.440 32.060 31.700 -0.133 0.000 0.775 56 E N 0.197 120.349 120.200 -0.081 0.000 2.204 56 E HA -0.085 4.266 4.350 0.000 0.000 0.194 56 E C 1.521 178.073 176.600 -0.080 0.000 0.989 56 E CA 0.951 57.304 56.400 -0.078 0.000 0.824 56 E CB -0.972 28.692 29.700 -0.061 0.000 0.756 56 E HN 0.298 nan 8.360 nan 0.000 0.477 57 V N -2.415 117.450 119.914 -0.081 0.000 2.940 57 V HA 0.390 4.510 4.120 0.000 0.000 0.366 57 V C 0.080 176.099 176.094 -0.125 0.000 1.353 57 V CA -0.812 61.429 62.300 -0.099 0.000 1.232 57 V CB -0.236 31.534 31.823 -0.089 0.000 1.278 57 V HN 0.068 nan 8.190 nan 0.000 0.546 58 R N 1.358 121.791 120.500 -0.112 0.000 3.651 58 R HA -0.204 4.136 4.340 0.000 0.000 0.292 58 R C 0.480 176.693 176.300 -0.145 0.000 1.161 58 R CA 0.880 56.916 56.100 -0.107 0.000 0.787 58 R CB -2.499 27.712 30.300 -0.149 0.000 1.249 58 R HN 0.845 nan 8.270 nan 0.000 0.476 59 N N -2.373 116.245 118.700 -0.137 0.000 2.708 59 N HA -0.216 4.524 4.740 0.000 0.000 0.249 59 N C 0.182 175.490 175.510 -0.337 0.000 1.097 59 N CA 1.378 54.318 53.050 -0.183 0.000 0.710 59 N CB -0.908 37.462 38.487 -0.195 0.000 1.032 59 N HN 0.661 nan 8.380 nan 0.000 0.551 60 A N 0.306 122.964 122.820 -0.270 0.000 2.531 60 A HA 0.358 4.678 4.320 0.000 0.000 0.236 60 A C 0.451 177.920 177.584 -0.191 0.000 1.062 60 A CA 0.014 51.849 52.037 -0.337 0.000 0.760 60 A CB -0.106 18.730 19.000 -0.272 0.000 0.995 60 A HN 0.330 nan 8.150 nan 0.000 0.501 61 F N 0.995 120.863 119.950 -0.137 0.000 2.420 61 F HA 0.711 5.238 4.527 0.000 0.000 0.342 61 F C 0.363 176.169 175.800 0.011 0.000 1.113 61 F CA -1.317 56.681 58.000 -0.004 0.000 1.059 61 F CB 0.892 39.948 39.000 0.093 0.000 1.128 61 F HN 0.749 nan 8.300 nan 0.000 0.475 62 R N 2.894 123.548 120.500 0.257 0.000 2.691 62 R HA 0.623 4.963 4.340 0.000 0.000 0.259 62 R C -2.456 173.989 176.300 0.242 0.000 1.048 62 R CA -1.801 54.417 56.100 0.196 0.000 1.086 62 R CB 0.171 30.548 30.300 0.129 0.000 1.166 62 R HN 0.283 nan 8.270 nan 0.000 0.526 63 P HA -0.233 nan 4.420 nan 0.000 0.217 63 P C 0.808 178.223 177.300 0.192 0.000 1.151 63 P CA 1.582 64.800 63.100 0.197 0.000 0.849 63 P CB -0.090 31.704 31.700 0.157 0.000 0.787 64 H N -0.808 118.324 119.070 0.103 0.000 2.387 64 H HA -0.083 4.473 4.556 0.000 0.000 0.299 64 H C 1.516 176.889 175.328 0.073 0.000 1.090 64 H CA 2.221 58.317 56.048 0.081 0.000 1.332 64 H CB -0.791 29.006 29.762 0.060 0.000 1.386 64 H HN -0.029 nan 8.280 nan 0.000 0.516 65 T N -0.147 114.406 114.554 -0.002 0.000 2.684 65 T HA -0.162 4.188 4.350 0.000 0.000 0.267 65 T C 2.247 176.876 174.700 -0.119 0.000 1.036 65 T CA 1.627 63.704 62.100 -0.038 0.000 1.148 65 T CB -0.660 68.323 68.868 0.192 0.000 0.863 65 T HN 0.171 nan 8.240 nan 0.000 0.436 66 V N 2.205 122.063 119.914 -0.094 0.000 2.343 66 V HA -0.199 3.921 4.120 0.000 0.000 0.247 66 V C 2.482 178.390 176.094 -0.310 0.000 1.051 66 V CA 1.713 63.846 62.300 -0.277 0.000 1.036 66 V CB -0.670 30.959 31.823 -0.323 0.000 0.654 66 V HN 0.419 nan 8.190 nan 0.000 0.451 67 D N 0.167 120.485 120.400 -0.137 0.000 2.106 67 D HA -0.205 4.435 4.640 0.000 0.000 0.191 67 D C 2.239 178.499 176.300 -0.067 0.000 0.997 67 D CA 1.847 55.843 54.000 -0.007 0.000 0.834 67 D CB -0.142 40.696 40.800 0.063 0.000 0.956 67 D HN 0.625 nan 8.370 nan 0.000 0.448 68 E N 0.075 120.157 120.200 -0.196 0.000 2.072 68 E HA -0.135 4.215 4.350 0.000 0.000 0.191 68 E C 2.221 178.698 176.600 -0.206 0.000 0.985 68 E CA 0.181 56.473 56.400 -0.179 0.000 0.801 68 E CB -0.121 29.424 29.700 -0.259 0.000 0.750 68 E HN 0.110 nan 8.360 nan 0.000 0.452 69 L N 0.664 121.725 121.223 -0.270 0.000 2.012 69 L HA -0.223 4.117 4.340 0.000 0.000 0.210 69 L C 2.270 178.971 176.870 -0.281 0.000 1.073 69 L CA 1.749 56.378 54.840 -0.352 0.000 0.748 69 L CB -0.710 41.102 42.059 -0.410 0.000 0.891 69 L HN 0.118 nan 8.230 nan 0.000 0.431 70 Y N 0.155 120.267 120.300 -0.312 0.000 2.097 70 Y HA -0.304 4.246 4.550 0.000 0.000 0.282 70 Y C 2.804 178.619 175.900 -0.142 0.000 1.152 70 Y CA 2.098 60.058 58.100 -0.233 0.000 1.136 70 Y CB -0.115 38.201 38.460 -0.239 0.000 0.975 70 Y HN 0.124 nan 8.280 nan 0.000 0.498 71 R N -0.721 119.869 120.500 0.151 0.000 2.091 71 R HA -0.185 4.155 4.340 0.000 0.000 0.238 71 R C 2.150 178.459 176.300 0.015 0.000 1.136 71 R CA 1.775 57.980 56.100 0.175 0.000 0.959 71 R CB -0.761 29.683 30.300 0.240 0.000 0.856 71 R HN 0.285 nan 8.270 nan 0.000 0.437 72 V N 1.509 121.271 119.914 -0.255 0.000 2.261 72 V HA -0.238 3.882 4.120 0.000 0.000 0.246 72 V C 2.370 178.088 176.094 -0.627 0.000 1.047 72 V CA 1.673 63.531 62.300 -0.737 0.000 1.015 72 V CB -0.406 30.825 31.823 -0.987 0.000 0.642 72 V HN 0.290 nan 8.190 nan 0.000 0.446 73 L N -0.064 120.873 121.223 -0.477 0.000 2.083 73 L HA -0.209 4.131 4.340 0.000 0.000 0.209 73 L C 2.401 179.103 176.870 -0.279 0.000 1.083 73 L CA 1.875 56.491 54.840 -0.374 0.000 0.752 73 L CB -0.664 41.166 42.059 -0.381 0.000 0.899 73 L HN 0.393 nan 8.230 nan 0.000 0.433 74 D N -0.801 119.417 120.400 -0.304 0.000 2.117 74 D HA -0.259 4.381 4.640 0.000 0.000 0.197 74 D C 2.180 178.469 176.300 -0.018 0.000 0.987 74 D CA 1.181 55.067 54.000 -0.190 0.000 0.829 74 D CB -0.042 40.669 40.800 -0.148 0.000 0.961 74 D HN 0.283 nan 8.370 nan 0.000 0.460 75 H N 0.097 119.155 119.070 -0.021 0.000 2.353 75 H HA -0.026 4.530 4.556 0.000 0.000 0.300 75 H C 1.742 177.134 175.328 0.107 0.000 1.090 75 H CA 1.786 57.907 56.048 0.122 0.000 1.327 75 H CB -0.150 29.806 29.762 0.325 0.000 1.383 75 H HN 0.173 nan 8.280 nan 0.000 0.508 76 A N 1.561 124.499 122.820 0.196 0.000 1.930 76 A HA -0.145 4.175 4.320 0.000 0.000 0.217 76 A C 2.632 180.247 177.584 0.051 0.000 1.175 76 A CA 1.352 53.501 52.037 0.187 0.000 0.627 76 A CB -0.650 18.420 19.000 0.117 0.000 0.815 76 A HN 0.482 nan 8.150 nan 0.000 0.443 77 R N -0.695 119.798 120.500 -0.010 0.000 2.081 77 R HA -0.055 4.286 4.340 0.000 0.000 0.235 77 R C 1.677 177.969 176.300 -0.014 0.000 1.131 77 R CA 1.909 58.000 56.100 -0.015 0.000 0.960 77 R CB -0.268 30.010 30.300 -0.036 0.000 0.856 77 R HN 0.515 nan 8.270 nan 0.000 0.436 78 M N 0.597 120.170 119.600 -0.046 0.000 2.561 78 M HA 0.077 4.557 4.480 0.000 0.000 0.238 78 M C -0.080 176.167 176.300 -0.088 0.000 1.131 78 M CA 0.166 55.428 55.300 -0.064 0.000 1.046 78 M CB 0.779 33.334 32.600 -0.076 0.000 1.532 78 M HN -0.068 nan 8.290 nan 0.000 0.497 79 S N 2.041 117.695 115.700 -0.076 0.000 2.405 79 S HA 0.156 4.626 4.470 0.000 0.000 0.291 79 S C -1.691 172.914 174.600 0.008 0.000 1.137 79 S CA -1.078 57.102 58.200 -0.034 0.000 1.061 79 S CB 0.488 63.716 63.200 0.047 0.000 1.001 79 S HN 0.098 nan 8.310 nan 0.000 0.507 80 P HA -0.078 nan 4.420 nan 0.000 0.225 80 P C 0.705 178.017 177.300 0.021 0.000 1.148 80 P CA 0.819 63.925 63.100 0.010 0.000 0.779 80 P CB 0.054 31.758 31.700 0.006 0.000 0.780 81 D N -1.791 118.628 120.400 0.032 0.000 2.363 81 D HA 0.050 4.690 4.640 0.000 0.000 0.214 81 D C -0.122 176.210 176.300 0.053 0.000 1.093 81 D CA 0.044 54.067 54.000 0.039 0.000 0.837 81 D CB 0.320 41.145 40.800 0.042 0.000 0.948 81 D HN -0.007 nan 8.370 nan 0.000 0.507 82 V N 1.058 121.008 119.914 0.060 0.000 2.384 82 V HA 0.506 4.626 4.120 0.000 0.000 0.287 82 V C 1.183 177.311 176.094 0.057 0.000 1.020 82 V CA -0.435 61.912 62.300 0.078 0.000 0.850 82 V CB 1.676 33.567 31.823 0.114 0.000 0.987 82 V HN 0.223 nan 8.190 nan 0.000 0.436 83 G N 3.666 112.497 108.800 0.053 0.000 2.656 83 G HA2 0.276 4.236 3.960 0.000 0.000 0.211 83 G HA3 0.276 4.236 3.960 0.000 0.000 0.211 83 G C 0.195 175.119 174.900 0.040 0.000 1.137 83 G CA 0.294 45.415 45.100 0.035 0.000 0.802 83 G HN 0.489 nan 8.290 nan 0.000 0.527 84 V N 0.568 120.520 119.914 0.064 0.000 2.760 84 V HA 0.497 4.617 4.120 0.000 0.000 0.309 84 V C -0.947 175.203 176.094 0.094 0.000 1.077 84 V CA -0.729 61.614 62.300 0.071 0.000 0.910 84 V CB 2.480 34.351 31.823 0.080 0.000 1.008 84 V HN -0.081 nan 8.190 nan 0.000 0.424 85 V N 5.454 125.410 119.914 0.071 0.000 2.417 85 V HA 0.483 4.603 4.120 0.000 0.000 0.291 85 V C -0.704 175.423 176.094 0.055 0.000 1.024 85 V CA -0.629 61.710 62.300 0.064 0.000 0.861 85 V CB 1.637 33.467 31.823 0.012 0.000 0.985 85 V HN 0.539 nan 8.190 nan 0.000 0.436 86 L N 5.760 127.021 121.223 0.064 0.000 2.265 86 L HA 0.549 4.889 4.340 0.000 0.000 0.289 86 L C -0.493 176.372 176.870 -0.008 0.000 1.033 86 L CA -0.144 54.718 54.840 0.036 0.000 0.814 86 L CB 1.214 43.318 42.059 0.074 0.000 1.203 86 L HN 0.577 nan 8.230 nan 0.000 0.423 87 L N 4.084 125.312 121.223 0.009 0.000 2.305 87 L HA 0.799 5.139 4.340 0.000 0.000 0.284 87 L C -0.065 176.916 176.870 0.185 0.000 1.013 87 L CA 0.592 55.470 54.840 0.063 0.000 0.819 87 L CB 1.651 43.761 42.059 0.085 0.000 1.227 87 L HN 0.684 nan 8.230 nan 0.000 0.417 88 T N 2.386 117.105 114.554 0.276 0.000 2.645 88 T HA 0.810 5.160 4.350 0.000 0.000 0.300 88 T C -1.077 173.876 174.700 0.422 0.000 1.210 88 T CA -0.169 62.156 62.100 0.376 0.000 1.034 88 T CB 1.285 70.211 68.868 0.097 0.000 1.537 88 T HN 0.814 nan 8.240 nan 0.000 0.492 89 G N 1.576 110.588 108.800 0.354 0.000 2.617 89 G HA2 0.566 4.526 3.960 0.000 0.000 0.306 89 G HA3 0.566 4.526 3.960 0.000 0.000 0.306 89 G C -1.163 173.841 174.900 0.173 0.000 1.360 89 G CA -0.585 44.668 45.100 0.255 0.000 0.983 89 G HN 0.630 nan 8.290 nan 0.000 0.496 90 N N -0.085 118.664 118.700 0.082 0.000 2.513 90 N HA 0.728 5.468 4.740 0.000 0.000 0.274 90 N C 0.488 176.036 175.510 0.065 0.000 1.189 90 N CA 0.398 53.471 53.050 0.039 0.000 0.975 90 N CB 1.983 40.415 38.487 -0.093 0.000 1.157 90 N HN 0.897 nan 8.380 nan 0.000 0.465 91 G N 0.107 108.929 108.800 0.035 0.000 2.561 91 G HA2 0.492 4.452 3.960 0.000 0.000 0.310 91 G HA3 0.492 4.452 3.960 0.000 0.000 0.310 91 G C -3.069 171.375 174.900 -0.760 0.000 1.292 91 G CA -0.519 44.310 45.100 -0.452 0.000 0.811 91 G HN 0.342 nan 8.290 nan 0.000 0.482 92 P HA 0.453 nan 4.420 nan 0.000 0.306 92 P C -0.116 176.804 177.300 -0.634 0.000 1.309 92 P CA -0.514 61.723 63.100 -1.439 0.000 0.759 92 P CB 0.865 31.635 31.700 -1.550 0.000 1.314 93 S N 0.986 116.399 115.700 -0.477 0.000 2.498 93 S HA 0.118 4.588 4.470 0.000 0.000 0.281 93 S C -1.274 173.198 174.600 -0.212 0.000 1.265 93 S CA -1.024 57.019 58.200 -0.260 0.000 1.071 93 S CB -0.517 62.575 63.200 -0.181 0.000 0.894 93 S HN 0.243 nan 8.310 nan 0.000 0.491 94 P HA -0.058 nan 4.420 nan 0.000 0.223 94 P C 0.995 178.243 177.300 -0.087 0.000 1.151 94 P CA 0.831 63.864 63.100 -0.113 0.000 0.787 94 P CB 0.232 31.881 31.700 -0.084 0.000 0.788 95 K N 0.276 120.624 120.400 -0.086 0.000 2.044 95 K HA -0.109 4.211 4.320 0.000 0.000 0.204 95 K C 1.087 177.651 176.600 -0.060 0.000 1.049 95 K CA 1.902 58.150 56.287 -0.065 0.000 0.945 95 K CB 0.058 32.520 32.500 -0.062 0.000 0.724 95 K HN 0.174 nan 8.250 nan 0.000 0.440 96 D N -3.133 117.224 120.400 -0.073 0.000 2.525 96 D HA 0.112 4.752 4.640 0.000 0.000 0.231 96 D C 0.752 177.019 176.300 -0.056 0.000 1.216 96 D CA 0.514 54.483 54.000 -0.050 0.000 0.813 96 D CB 0.707 41.487 40.800 -0.033 0.000 1.108 96 D HN 0.253 nan 8.370 nan 0.000 0.524 97 G N -0.324 108.405 108.800 -0.118 0.000 2.184 97 G HA2 -0.147 3.813 3.960 0.000 0.000 0.264 97 G HA3 -0.147 3.813 3.960 0.000 0.000 0.264 97 G C 0.687 175.457 174.900 -0.217 0.000 0.975 97 G CA 0.076 45.077 45.100 -0.164 0.000 0.642 97 G HN 0.820 nan 8.290 nan 0.000 0.536 98 G N -1.079 107.636 108.800 -0.143 0.000 2.476 98 G HA2 0.453 4.413 3.960 0.000 0.000 0.269 98 G HA3 0.453 4.413 3.960 0.000 0.000 0.269 98 G C -0.265 174.535 174.900 -0.168 0.000 1.195 98 G CA -0.586 44.503 45.100 -0.018 0.000 0.843 98 G HN 0.311 nan 8.290 nan 0.000 0.545 99 W N 0.121 121.402 121.300 -0.031 0.000 2.551 99 W HA 0.613 5.273 4.660 0.000 0.000 0.330 99 W C 0.141 176.711 176.519 0.086 0.000 1.063 99 W CA -0.326 56.959 57.345 -0.100 0.000 1.222 99 W CB 2.302 31.503 29.460 -0.430 0.000 1.349 99 W HN 0.726 nan 8.180 nan 0.000 0.536 100 A N 3.319 126.349 122.820 0.349 0.000 2.455 100 A HA 0.480 4.800 4.320 0.000 0.000 0.300 100 A C -0.540 177.190 177.584 0.245 0.000 1.040 100 A CA -0.638 51.567 52.037 0.279 0.000 0.697 100 A CB 0.753 19.847 19.000 0.157 0.000 1.265 100 A HN 0.721 nan 8.150 nan 0.000 0.407 101 F N 2.186 122.185 119.950 0.083 0.000 2.053 101 F HA 0.304 4.831 4.527 0.000 0.000 0.292 101 F C 0.708 176.484 175.800 -0.039 0.000 1.125 101 F CA 0.930 58.960 58.000 0.051 0.000 1.193 101 F CB 0.022 39.019 39.000 -0.006 0.000 0.996 101 F HN 0.845 nan 8.300 nan 0.000 0.470 102 C N 0.874 119.899 119.300 -0.459 0.000 3.146 102 C HA 0.433 4.893 4.460 0.000 0.000 0.405 102 C C 0.531 175.326 174.990 -0.325 0.000 1.012 102 C CA -0.233 58.312 59.018 -0.788 0.000 1.217 102 C CB 0.251 27.107 27.740 -1.472 0.000 1.599 102 C HN 0.603 nan 8.230 nan 0.000 0.567 103 S N 3.852 119.350 115.700 -0.336 0.000 2.572 103 S HA 0.574 5.044 4.470 0.000 0.000 0.228 103 S C 0.928 175.350 174.600 -0.295 0.000 0.963 103 S CA 1.176 59.240 58.200 -0.227 0.000 0.939 103 S CB -0.230 62.832 63.200 -0.229 0.000 0.804 103 S HN 2.766 nan 8.310 nan 0.000 0.480 104 G N 0.483 109.029 108.800 -0.423 0.000 2.568 104 G HA2 0.128 4.088 3.960 0.000 0.000 0.222 104 G HA3 0.128 4.088 3.960 0.000 0.000 0.222 104 G C 0.135 174.303 174.900 -1.219 0.000 1.321 104 G CA -0.545 44.178 45.100 -0.628 0.000 0.893 104 G HN 1.230 nan 8.290 nan 0.000 0.569 105 G N -0.247 107.929 108.800 -1.040 0.000 2.398 105 G HA2 0.438 4.398 3.960 0.000 0.000 0.246 105 G HA3 0.438 4.398 3.960 0.000 0.000 0.246 105 G C 0.084 174.708 174.900 -0.460 0.000 1.289 105 G CA 0.666 45.253 45.100 -0.856 0.000 0.869 105 G HN 0.708 nan 8.290 nan 0.000 0.543 106 D N 1.016 121.224 120.400 -0.320 0.000 2.434 106 D HA 0.085 4.725 4.640 0.000 0.000 0.252 106 D C 0.492 176.721 176.300 -0.119 0.000 1.185 106 D CA 0.684 54.580 54.000 -0.174 0.000 0.886 106 D CB 0.931 41.682 40.800 -0.081 0.000 1.148 106 D HN 0.335 nan 8.370 nan 0.000 0.483 135 H N 0.009 119.076 119.070 -0.004 0.000 2.423 135 H HA 0.005 4.561 4.556 0.000 0.000 0.297 135 H C 1.890 177.190 175.328 -0.046 0.000 1.075 135 H CA 2.129 58.152 56.048 -0.042 0.000 1.342 135 H CB 0.303 30.035 29.762 -0.050 0.000 1.395 135 H HN 0.359 nan 8.280 nan 0.000 0.530 136 I N 0.178 120.737 120.570 -0.018 0.000 2.493 136 I HA -0.185 3.985 4.170 0.000 0.000 0.254 136 I C 2.022 178.116 176.117 -0.038 0.000 1.160 136 I CA 0.826 62.040 61.300 -0.144 0.000 1.445 136 I CB -0.384 37.486 38.000 -0.218 0.000 1.086 136 I HN 0.237 nan 8.210 nan 0.000 0.433 137 L N -0.134 121.111 121.223 0.037 0.000 2.079 137 L HA -0.223 4.117 4.340 0.000 0.000 0.210 137 L C 2.354 179.240 176.870 0.027 0.000 1.081 137 L CA 1.501 56.373 54.840 0.054 0.000 0.752 137 L CB -0.897 41.213 42.059 0.085 0.000 0.896 137 L HN 0.302 nan 8.230 nan 0.000 0.433 138 E N -0.261 119.977 120.200 0.063 0.000 2.110 138 E HA -0.184 4.166 4.350 0.000 0.000 0.193 138 E C 2.299 178.963 176.600 0.107 0.000 0.988 138 E CA 1.180 57.652 56.400 0.119 0.000 0.804 138 E CB -0.093 29.719 29.700 0.188 0.000 0.745 138 E HN 0.293 nan 8.360 nan 0.000 0.458 139 V N 1.367 121.294 119.914 0.020 0.000 2.379 139 V HA -0.253 3.867 4.120 0.000 0.000 0.245 139 V C 2.306 178.292 176.094 -0.180 0.000 1.044 139 V CA 1.619 63.863 62.300 -0.094 0.000 1.036 139 V CB -0.454 31.267 31.823 -0.170 0.000 0.664 139 V HN 0.241 nan 8.190 nan 0.000 0.453 140 Q N -0.336 119.369 119.800 -0.159 0.000 2.096 140 Q HA -0.272 4.068 4.340 0.000 0.000 0.208 140 Q C 2.509 178.256 176.000 -0.421 0.000 0.993 140 Q CA 1.989 57.653 55.803 -0.233 0.000 0.862 140 Q CB -0.238 28.418 28.738 -0.135 0.000 0.915 140 Q HN 0.570 nan 8.270 nan 0.000 0.416 141 R N 0.121 120.363 120.500 -0.430 0.000 2.092 141 R HA -0.059 4.281 4.340 0.000 0.000 0.231 141 R C 2.369 178.145 176.300 -0.873 0.000 1.119 141 R CA 0.703 56.296 56.100 -0.846 0.000 0.970 141 R CB -0.307 29.607 30.300 -0.644 0.000 0.864 141 R HN 0.304 nan 8.270 nan 0.000 0.440 142 L N 0.787 121.746 121.223 -0.440 0.000 2.046 142 L HA -0.195 4.146 4.340 0.000 0.000 0.208 142 L C 2.183 178.886 176.870 -0.279 0.000 1.077 142 L CA 1.459 56.098 54.840 -0.334 0.000 0.747 142 L CB -0.149 41.653 42.059 -0.428 0.000 0.896 142 L HN 0.180 nan 8.230 nan 0.000 0.432 143 I N -0.638 119.760 120.570 -0.286 0.000 2.226 143 I HA -0.296 3.874 4.170 0.000 0.000 0.245 143 I C 2.666 178.680 176.117 -0.172 0.000 1.100 143 I CA 0.942 62.122 61.300 -0.201 0.000 1.374 143 I CB -0.261 37.631 38.000 -0.180 0.000 1.057 143 I HN 0.205 nan 8.210 nan 0.000 0.413 144 R N 1.169 121.480 120.500 -0.315 0.000 2.075 144 R HA -0.097 4.243 4.340 0.000 0.000 0.232 144 R C 1.880 178.282 176.300 0.170 0.000 1.126 144 R CA 1.843 57.811 56.100 -0.220 0.000 0.963 144 R CB -0.593 29.394 30.300 -0.522 0.000 0.858 144 R HN 0.366 nan 8.270 nan 0.000 0.435 145 F N 0.489 120.460 119.950 0.035 0.000 2.754 145 F HA 0.172 4.699 4.527 0.000 0.000 0.297 145 F C 0.894 176.848 175.800 0.257 0.000 1.122 145 F CA -0.764 57.322 58.000 0.144 0.000 1.400 145 F CB -0.114 38.908 39.000 0.036 0.000 1.117 145 F HN 0.013 nan 8.300 nan 0.000 0.587 146 M N 2.922 122.681 119.600 0.265 0.000 2.239 146 M HA 0.196 4.676 4.480 0.000 0.000 0.348 146 M C -2.153 174.247 176.300 0.166 0.000 1.239 146 M CA -1.567 53.842 55.300 0.181 0.000 1.114 146 M CB 0.205 32.829 32.600 0.039 0.000 1.641 146 M HN -0.275 nan 8.290 nan 0.000 0.453 147 P HA 0.035 nan 4.420 nan 0.000 0.271 147 P C -1.281 175.949 177.300 -0.118 0.000 1.535 147 P CA 0.554 63.594 63.100 -0.100 0.000 0.820 147 P CB -0.607 31.110 31.700 0.028 0.000 1.606 148 K N -1.187 119.177 120.400 -0.061 0.000 2.477 148 K HA 0.455 4.775 4.320 0.000 0.000 0.255 148 K C -0.696 175.890 176.600 -0.022 0.000 0.952 148 K CA -1.290 54.975 56.287 -0.038 0.000 0.826 148 K CB 1.735 34.233 32.500 -0.003 0.000 1.331 148 K HN -0.339 nan 8.250 nan 0.000 0.437 149 V N 1.956 121.867 119.914 -0.004 0.000 2.529 149 V HA 0.043 4.163 4.120 0.000 0.000 0.292 149 V C -0.044 176.066 176.094 0.027 0.000 1.028 149 V CA -0.415 61.897 62.300 0.019 0.000 1.074 149 V CB 0.762 32.609 31.823 0.040 0.000 0.958 149 V HN 0.456 nan 8.190 nan 0.000 0.481 150 V N 6.967 126.893 119.914 0.020 0.000 2.347 150 V HA 0.449 4.569 4.120 0.000 0.000 0.280 150 V C 0.014 176.122 176.094 0.022 0.000 1.021 150 V CA -0.384 61.923 62.300 0.013 0.000 0.847 150 V CB 1.269 33.084 31.823 -0.013 0.000 0.990 150 V HN 0.641 nan 8.190 nan 0.000 0.444 151 I N 4.213 124.798 120.570 0.025 0.000 2.321 151 I HA 0.316 4.486 4.170 0.000 0.000 0.291 151 I C 0.164 176.261 176.117 -0.032 0.000 0.998 151 I CA -0.195 61.109 61.300 0.007 0.000 1.227 151 I CB 1.394 39.408 38.000 0.025 0.000 1.368 151 I HN 0.607 nan 8.210 nan 0.000 0.466 152 C N 8.160 127.421 119.300 -0.065 0.000 2.415 152 C HA 0.445 4.905 4.460 0.000 0.000 0.369 152 C C 0.274 175.138 174.990 -0.209 0.000 1.279 152 C CA -0.477 58.447 59.018 -0.155 0.000 1.886 152 C CB -0.686 26.934 27.740 -0.200 0.000 2.468 152 C HN 0.653 nan 8.230 nan 0.000 0.553 153 L N 7.522 128.619 121.223 -0.210 0.000 2.283 153 L HA 0.361 4.701 4.340 0.000 0.000 0.281 153 L C -0.195 176.538 176.870 -0.229 0.000 1.033 153 L CA -0.415 54.310 54.840 -0.192 0.000 0.848 153 L CB 0.940 42.930 42.059 -0.116 0.000 1.226 153 L HN 0.398 nan 8.230 nan 0.000 0.429 154 V N 3.873 123.611 119.914 -0.294 0.000 2.372 154 V HA 0.059 4.179 4.120 0.000 0.000 0.261 154 V C 1.014 177.012 176.094 -0.161 0.000 1.055 154 V CA -0.318 61.789 62.300 -0.321 0.000 0.930 154 V CB 0.591 32.116 31.823 -0.497 0.000 1.031 154 V HN 0.850 nan 8.190 nan 0.000 0.479 155 N N 3.848 122.535 118.700 -0.021 0.000 2.205 155 N HA 0.250 4.990 4.740 0.000 0.000 0.201 155 N C 0.355 175.915 175.510 0.083 0.000 1.128 155 N CA 0.592 53.640 53.050 -0.002 0.000 0.867 155 N CB 1.879 40.357 38.487 -0.016 0.000 0.996 155 N HN 0.627 nan 8.380 nan 0.000 0.503 156 G N -0.318 108.521 108.800 0.065 0.000 2.510 156 G HA2 0.276 4.236 3.960 0.000 0.000 0.277 156 G HA3 0.276 4.236 3.960 0.000 0.000 0.277 156 G C -1.857 173.007 174.900 -0.060 0.000 1.223 156 G CA -1.081 44.063 45.100 0.075 0.000 0.887 156 G HN 0.129 nan 8.290 nan 0.000 0.485 157 W N 0.985 122.303 121.300 0.031 0.000 2.391 157 W HA 0.403 5.063 4.660 0.000 0.000 0.339 157 W C 0.580 177.084 176.519 -0.025 0.000 1.252 157 W CA 1.255 58.582 57.345 -0.030 0.000 1.304 157 W CB 0.548 29.999 29.460 -0.015 0.000 1.179 157 W HN 0.687 nan 8.180 nan 0.000 0.567 158 A N 3.185 126.116 122.820 0.185 0.000 2.545 158 A HA 0.820 5.140 4.320 0.000 0.000 0.300 158 A C -0.846 176.932 177.584 0.323 0.000 1.252 158 A CA -0.447 51.730 52.037 0.234 0.000 0.753 158 A CB 0.391 19.368 19.000 -0.038 0.000 1.144 158 A HN 0.750 nan 8.150 nan 0.000 0.457 159 A N 1.439 124.412 122.820 0.255 0.000 2.454 159 A HA 0.922 5.242 4.320 0.000 0.000 0.302 159 A C 0.976 178.629 177.584 0.116 0.000 1.079 159 A CA 0.222 52.369 52.037 0.183 0.000 0.731 159 A CB 0.744 19.789 19.000 0.075 0.000 1.299 159 A HN 2.644 nan 8.150 nan 0.000 0.413 160 G N 1.141 109.989 108.800 0.079 0.000 2.672 160 G HA2 -0.118 3.842 3.960 0.000 0.000 0.324 160 G HA3 -0.118 3.842 3.960 0.000 0.000 0.324 160 G C 1.491 176.498 174.900 0.179 0.000 1.286 160 G CA 1.411 46.552 45.100 0.068 0.000 1.004 160 G HN 2.182 nan 8.290 nan 0.000 0.548 161 G N 0.252 109.139 108.800 0.146 0.000 2.475 161 G HA2 0.125 4.085 3.960 0.000 0.000 0.220 161 G HA3 0.125 4.085 3.960 0.000 0.000 0.220 161 G C 1.834 176.957 174.900 0.371 0.000 1.125 161 G CA 2.016 47.299 45.100 0.304 0.000 0.755 161 G HN 1.738 nan 8.290 nan 0.000 0.565 162 G N -0.796 108.154 108.800 0.250 0.000 2.403 162 G HA2 -0.200 3.760 3.960 0.000 0.000 0.216 162 G HA3 -0.200 3.760 3.960 0.000 0.000 0.216 162 G C 1.555 176.752 174.900 0.496 0.000 1.154 162 G CA 1.069 46.337 45.100 0.280 0.000 0.784 162 G HN 0.518 nan 8.290 nan 0.000 0.538 163 H N 1.036 120.311 119.070 0.342 0.000 2.321 163 H HA -0.052 4.504 4.556 0.000 0.000 0.300 163 H C 2.631 178.210 175.328 0.417 0.000 1.087 163 H CA 1.705 58.003 56.048 0.417 0.000 1.319 163 H CB -0.112 29.823 29.762 0.288 0.000 1.379 163 H HN 0.299 nan 8.280 nan 0.000 0.501 164 S N 0.564 116.516 115.700 0.420 0.000 2.382 164 S HA -0.091 4.379 4.470 0.000 0.000 0.228 164 S C 2.504 177.250 174.600 0.244 0.000 1.027 164 S CA 0.799 59.205 58.200 0.345 0.000 0.991 164 S CB -0.185 63.241 63.200 0.376 0.000 0.823 164 S HN 0.314 nan 8.310 nan 0.000 0.469 165 L N 0.774 122.183 121.223 0.309 0.000 2.042 165 L HA -0.191 4.149 4.340 0.000 0.000 0.210 165 L C 2.521 179.518 176.870 0.212 0.000 1.076 165 L CA 1.855 56.870 54.840 0.290 0.000 0.749 165 L CB -0.677 41.667 42.059 0.475 0.000 0.893 165 L HN 0.488 nan 8.230 nan 0.000 0.432 166 H N -0.830 118.323 119.070 0.139 0.000 2.389 166 H HA -0.105 4.451 4.556 0.000 0.000 0.299 166 H C 1.977 177.299 175.328 -0.010 0.000 1.081 166 H CA 1.681 57.697 56.048 -0.053 0.000 1.345 166 H CB -0.461 29.215 29.762 -0.144 0.000 1.393 166 H HN 0.011 nan 8.280 nan 0.000 0.520 167 V N 0.233 119.763 119.914 -0.640 0.000 2.343 167 V HA -0.215 3.905 4.120 0.000 0.000 0.247 167 V C 2.572 178.658 176.094 -0.013 0.000 1.051 167 V CA 1.637 63.660 62.300 -0.461 0.000 1.036 167 V CB -0.646 31.119 31.823 -0.097 0.000 0.654 167 V HN 0.475 nan 8.190 nan 0.000 0.451 168 V N -0.819 119.130 119.914 0.060 0.000 3.041 168 V HA -0.045 4.075 4.120 0.000 0.000 0.260 168 V C 1.303 177.399 176.094 0.002 0.000 1.105 168 V CA 0.286 62.614 62.300 0.048 0.000 1.125 168 V CB -0.266 31.450 31.823 -0.179 0.000 0.730 168 V HN 0.634 nan 8.190 nan 0.000 0.479 169 C N 1.229 120.529 119.300 0.001 0.000 2.700 169 C HA 0.067 4.527 4.460 0.000 0.000 0.397 169 C C 1.966 176.982 174.990 0.043 0.000 1.301 169 C CA -0.305 58.715 59.018 0.004 0.000 2.219 169 C CB 0.205 27.946 27.740 0.002 0.000 2.699 169 C HN 0.578 nan 8.230 nan 0.000 0.669 170 D N 0.336 120.758 120.400 0.037 0.000 2.117 170 D HA -0.012 4.628 4.640 0.000 0.000 0.198 170 D C 0.238 176.561 176.300 0.038 0.000 0.982 170 D CA 1.474 55.503 54.000 0.047 0.000 0.828 170 D CB 0.152 40.974 40.800 0.037 0.000 0.967 170 D HN 0.445 nan 8.370 nan 0.000 0.464 171 L N -0.880 120.370 121.223 0.045 0.000 2.376 171 L HA 0.411 4.751 4.340 0.000 0.000 0.258 171 L C -0.516 176.359 176.870 0.008 0.000 1.013 171 L CA -0.562 54.312 54.840 0.056 0.000 0.822 171 L CB 2.710 44.857 42.059 0.147 0.000 1.388 171 L HN -0.367 nan 8.230 nan 0.000 0.413 172 T N 2.229 116.768 114.554 -0.024 0.000 2.928 172 T HA 0.623 4.974 4.350 0.000 0.000 0.296 172 T C -0.724 173.855 174.700 -0.201 0.000 1.000 172 T CA -0.411 61.656 62.100 -0.054 0.000 0.989 172 T CB 1.300 70.245 68.868 0.129 0.000 1.005 172 T HN 0.248 nan 8.240 nan 0.000 0.442 173 L N 2.478 123.529 121.223 -0.286 0.000 2.334 173 L HA 0.908 5.248 4.340 0.000 0.000 0.276 173 L C -0.011 176.719 176.870 -0.234 0.000 1.014 173 L CA -0.988 53.625 54.840 -0.379 0.000 0.815 173 L CB 1.654 43.380 42.059 -0.556 0.000 1.268 173 L HN 0.718 nan 8.230 nan 0.000 0.428 174 A N 1.381 124.089 122.820 -0.187 0.000 2.414 174 A HA 0.580 4.900 4.320 0.000 0.000 0.306 174 A C -0.478 177.048 177.584 -0.097 0.000 1.054 174 A CA -0.505 51.476 52.037 -0.093 0.000 0.724 174 A CB 1.865 20.910 19.000 0.076 0.000 1.267 174 A HN 0.563 nan 8.150 nan 0.000 0.418 175 S N 1.107 116.762 115.700 -0.075 0.000 2.498 175 S HA 0.093 4.563 4.470 0.000 0.000 0.281 175 S C 1.416 176.002 174.600 -0.023 0.000 1.265 175 S CA 0.010 58.199 58.200 -0.018 0.000 1.071 175 S CB 0.178 63.465 63.200 0.144 0.000 0.894 175 S HN 0.821 nan 8.310 nan 0.000 0.491 176 R N 3.639 124.116 120.500 -0.038 0.000 2.083 176 R HA -0.151 4.189 4.340 0.000 0.000 0.237 176 R C 1.257 177.494 176.300 -0.104 0.000 1.137 176 R CA 2.399 58.462 56.100 -0.062 0.000 0.951 176 R CB -0.270 29.992 30.300 -0.063 0.000 0.851 176 R HN 0.777 nan 8.270 nan 0.000 0.434 177 E N -1.488 118.627 120.200 -0.142 0.000 2.318 177 E HA -0.061 4.289 4.350 0.000 0.000 0.193 177 E C 0.809 177.121 176.600 -0.481 0.000 0.998 177 E CA 0.887 57.092 56.400 -0.324 0.000 0.859 177 E CB 0.191 29.643 29.700 -0.413 0.000 0.812 177 E HN 0.494 nan 8.360 nan 0.000 0.492 178 Y N -0.239 119.901 120.300 -0.268 0.000 2.423 178 Y HA 0.430 4.980 4.550 0.000 0.000 0.257 178 Y C 0.610 176.310 175.900 -0.332 0.000 1.087 178 Y CA -0.438 57.464 58.100 -0.331 0.000 1.258 178 Y CB 0.733 38.881 38.460 -0.520 0.000 1.237 178 Y HN -0.089 nan 8.280 nan 0.000 0.517 179 A N 1.927 124.668 122.820 -0.132 0.000 2.524 179 A HA 0.371 4.691 4.320 0.000 0.000 0.250 179 A C -0.006 177.342 177.584 -0.393 0.000 1.078 179 A CA 0.116 51.982 52.037 -0.285 0.000 0.761 179 A CB 0.050 18.942 19.000 -0.180 0.000 1.012 179 A HN 0.169 nan 8.150 nan 0.000 0.500 180 R N 1.984 122.110 120.500 -0.623 0.000 2.502 180 R HA 0.404 4.744 4.340 0.000 0.000 0.300 180 R C -1.864 174.203 176.300 -0.389 0.000 0.984 180 R CA -0.252 55.487 56.100 -0.601 0.000 0.882 180 R CB 1.201 30.646 30.300 -1.424 0.000 1.180 180 R HN 0.615 nan 8.270 nan 0.000 0.444 181 F N 1.987 121.961 119.950 0.040 0.000 2.411 181 F HA 0.468 4.995 4.527 0.000 0.000 0.352 181 F C 0.669 176.625 175.800 0.260 0.000 1.123 181 F CA -0.443 57.702 58.000 0.242 0.000 1.044 181 F CB 1.609 40.767 39.000 0.262 0.000 1.135 181 F HN 0.101 nan 8.300 nan 0.000 0.461 182 K N 2.822 123.438 120.400 0.360 0.000 2.615 182 K HA 0.260 4.580 4.320 0.000 0.000 0.249 182 K C -1.396 175.182 176.600 -0.037 0.000 0.977 182 K CA -0.804 55.593 56.287 0.183 0.000 0.833 182 K CB 1.349 34.029 32.500 0.300 0.000 1.208 182 K HN 0.448 nan 8.250 nan 0.000 0.443 183 Q N 2.739 122.386 119.800 -0.255 0.000 2.456 183 Q HA 0.154 4.495 4.340 0.000 0.000 0.234 183 Q C 0.079 175.933 176.000 -0.243 0.000 1.061 183 Q CA 0.066 55.600 55.803 -0.450 0.000 0.896 183 Q CB 0.896 29.021 28.738 -1.022 0.000 1.233 183 Q HN 0.707 nan 8.270 nan 0.000 0.506 184 T N -0.594 113.886 114.554 -0.123 0.000 3.081 184 T HA 0.034 4.384 4.350 0.000 0.000 0.250 184 T C 0.821 175.515 174.700 -0.010 0.000 1.100 184 T CA 0.175 62.243 62.100 -0.054 0.000 1.038 184 T CB 0.177 69.012 68.868 -0.056 0.000 0.962 184 T HN 0.340 nan 8.240 nan 0.000 0.516 185 D N 2.874 123.278 120.400 0.007 0.000 2.204 185 D HA -0.177 4.463 4.640 0.000 0.000 0.189 185 D C 2.305 178.688 176.300 0.140 0.000 1.006 185 D CA 2.020 56.080 54.000 0.101 0.000 0.855 185 D CB -0.665 40.269 40.800 0.223 0.000 0.946 185 D HN 0.564 nan 8.370 nan 0.000 0.448 186 A N 0.671 123.600 122.820 0.182 0.000 2.067 186 A HA -0.173 4.147 4.320 0.000 0.000 0.219 186 A C 1.787 179.444 177.584 0.122 0.000 1.158 186 A CA 1.441 53.595 52.037 0.196 0.000 0.661 186 A CB -0.306 18.838 19.000 0.240 0.000 0.801 186 A HN 0.166 nan 8.150 nan 0.000 0.452 187 D N -0.155 120.293 120.400 0.080 0.000 2.123 187 D HA -0.137 4.503 4.640 0.000 0.000 0.196 187 D C 1.801 178.124 176.300 0.038 0.000 0.992 187 D CA 2.148 56.174 54.000 0.045 0.000 0.833 187 D CB -0.074 40.734 40.800 0.014 0.000 0.954 187 D HN 0.517 nan 8.370 nan 0.000 0.455 188 V N -3.128 116.809 119.914 0.039 0.000 3.444 188 V HA 0.490 4.610 4.120 0.000 0.000 0.308 188 V C 1.184 177.309 176.094 0.052 0.000 1.371 188 V CA 0.569 62.886 62.300 0.028 0.000 1.141 188 V CB 0.155 31.978 31.823 0.000 0.000 1.037 188 V HN 0.229 nan 8.190 nan 0.000 0.433 189 G N 0.112 108.966 108.800 0.090 0.000 2.143 189 G HA2 -0.268 3.692 3.960 0.000 0.000 0.249 189 G HA3 -0.268 3.692 3.960 0.000 0.000 0.249 189 G C 0.238 175.235 174.900 0.162 0.000 0.981 189 G CA 0.551 45.725 45.100 0.124 0.000 0.665 189 G HN 1.073 nan 8.290 nan 0.000 0.528 190 S N -0.621 115.165 115.700 0.144 0.000 2.747 190 S HA 0.972 5.442 4.470 0.000 0.000 0.300 190 S C -0.471 174.288 174.600 0.264 0.000 1.121 190 S CA 0.051 58.298 58.200 0.078 0.000 0.995 190 S CB 0.954 64.157 63.200 0.006 0.000 1.113 190 S HN 1.510 nan 8.310 nan 0.000 0.547 191 F N 0.083 120.123 119.950 0.151 0.000 2.654 191 F HA 0.460 4.987 4.527 0.000 0.000 0.314 191 F C -1.290 174.630 175.800 0.201 0.000 1.116 191 F CA -1.181 56.945 58.000 0.209 0.000 1.017 191 F CB 0.715 39.818 39.000 0.171 0.000 1.285 191 F HN 0.380 nan 8.300 nan 0.000 0.448 192 D N 2.062 122.701 120.400 0.398 0.000 2.380 192 D HA 0.342 4.982 4.640 0.000 0.000 0.230 192 D C 0.753 177.232 176.300 0.298 0.000 1.154 192 D CA 0.028 54.215 54.000 0.311 0.000 0.859 192 D CB 1.581 42.594 40.800 0.354 0.000 1.045 192 D HN 0.917 nan 8.370 nan 0.000 0.495 193 G N 2.342 111.341 108.800 0.331 0.000 3.314 193 G HA2 0.343 4.303 3.960 0.000 0.000 0.238 193 G HA3 0.343 4.303 3.960 0.000 0.000 0.238 193 G C 0.692 175.646 174.900 0.090 0.000 1.184 193 G CA 0.149 45.390 45.100 0.235 0.000 0.806 193 G HN 0.526 nan 8.290 nan 0.000 0.536 194 G N -0.254 108.600 108.800 0.090 0.000 3.306 194 G HA2 0.282 4.242 3.960 0.000 0.000 0.202 194 G HA3 0.282 4.242 3.960 0.000 0.000 0.202 194 G C 0.713 175.601 174.900 -0.020 0.000 1.673 194 G CA -0.259 44.849 45.100 0.013 0.000 0.776 194 G HN 0.093 nan 8.290 nan 0.000 0.740 195 Y N 1.430 121.793 120.300 0.106 0.000 2.274 195 Y HA -0.006 4.544 4.550 0.000 0.000 0.290 195 Y C 2.985 179.013 175.900 0.214 0.000 1.145 195 Y CA 1.303 59.489 58.100 0.145 0.000 1.203 195 Y CB -0.210 38.294 38.460 0.072 0.000 0.984 195 Y HN 0.370 nan 8.280 nan 0.000 0.533 196 G N -0.864 108.156 108.800 0.367 0.000 2.442 196 G HA2 -0.273 3.687 3.960 0.000 0.000 0.219 196 G HA3 -0.273 3.687 3.960 0.000 0.000 0.219 196 G C 1.672 176.816 174.900 0.407 0.000 1.141 196 G CA 1.572 46.938 45.100 0.443 0.000 0.763 196 G HN 0.499 nan 8.290 nan 0.000 0.554 197 S N 0.066 115.795 115.700 0.048 0.000 2.877 197 S HA 0.474 4.944 4.470 0.000 0.000 0.230 197 S C 2.551 177.059 174.600 -0.153 0.000 0.999 197 S CA 1.017 58.988 58.200 -0.381 0.000 0.866 197 S CB -0.453 62.231 63.200 -0.860 0.000 0.819 197 S HN 0.487 nan 8.310 nan 0.000 0.607 198 A N 0.661 123.419 122.820 -0.103 0.000 1.933 198 A HA 0.010 4.330 4.320 0.000 0.000 0.218 198 A C 2.030 179.643 177.584 0.048 0.000 1.175 198 A CA 1.537 53.541 52.037 -0.054 0.000 0.628 198 A CB -1.177 17.780 19.000 -0.071 0.000 0.814 198 A HN 0.692 nan 8.150 nan 0.000 0.444 199 Y N -0.694 119.589 120.300 -0.027 0.000 2.395 199 Y HA -0.010 4.540 4.550 0.000 0.000 0.293 199 Y C 1.966 177.904 175.900 0.062 0.000 1.123 199 Y CA 1.015 59.147 58.100 0.053 0.000 1.227 199 Y CB 0.023 38.611 38.460 0.214 0.000 1.012 199 Y HN 0.279 nan 8.280 nan 0.000 0.552 200 L N 0.983 122.227 121.223 0.035 0.000 2.046 200 L HA -0.133 4.207 4.340 0.000 0.000 0.208 200 L C 2.376 179.208 176.870 -0.064 0.000 1.077 200 L CA 2.136 56.960 54.840 -0.027 0.000 0.747 200 L CB -1.098 41.063 42.059 0.169 0.000 0.896 200 L HN 0.212 nan 8.230 nan 0.000 0.432 201 A N -0.229 122.567 122.820 -0.039 0.000 2.024 201 A HA -0.173 4.147 4.320 0.000 0.000 0.220 201 A C 2.079 179.625 177.584 -0.063 0.000 1.164 201 A CA 1.462 53.474 52.037 -0.043 0.000 0.643 201 A CB -0.589 18.382 19.000 -0.048 0.000 0.806 201 A HN 0.591 nan 8.150 nan 0.000 0.451 202 R N -0.653 119.783 120.500 -0.106 0.000 2.335 202 R HA 0.109 4.449 4.340 0.000 0.000 0.223 202 R C 1.037 177.226 176.300 -0.185 0.000 0.940 202 R CA 0.489 56.522 56.100 -0.111 0.000 1.086 202 R CB -0.042 30.229 30.300 -0.048 0.000 1.073 202 R HN 0.690 nan 8.270 nan 0.000 0.504 203 Q N -0.034 119.645 119.800 -0.203 0.000 2.581 203 Q HA 0.023 4.363 4.340 0.000 0.000 0.222 203 Q C 1.845 177.794 176.000 -0.085 0.000 0.904 203 Q CA 0.622 56.315 55.803 -0.183 0.000 0.923 203 Q CB 0.681 29.269 28.738 -0.251 0.000 1.117 203 Q HN 0.235 nan 8.270 nan 0.000 0.618 204 V N -2.939 116.949 119.914 -0.043 0.000 3.660 204 V HA 0.512 4.632 4.120 0.000 0.000 0.276 204 V C 0.648 176.809 176.094 0.113 0.000 1.317 204 V CA 0.388 62.719 62.300 0.052 0.000 1.097 204 V CB -0.125 31.734 31.823 0.061 0.000 0.863 204 V HN 0.349 nan 8.190 nan 0.000 0.438 205 G N 0.398 109.211 108.800 0.021 0.000 2.730 205 G HA2 -0.165 3.795 3.960 0.000 0.000 0.686 205 G HA3 -0.165 3.795 3.960 0.000 0.000 0.686 205 G C -0.018 174.864 174.900 -0.031 0.000 1.343 205 G CA 0.160 45.249 45.100 -0.018 0.000 0.826 205 G HN 0.193 nan 8.290 nan 0.000 0.582 206 Q N -0.132 119.632 119.800 -0.060 0.000 2.167 206 Q HA -0.063 4.277 4.340 0.000 0.000 0.202 206 Q C 2.655 178.613 176.000 -0.070 0.000 0.970 206 Q CA 1.688 57.456 55.803 -0.059 0.000 0.855 206 Q CB -0.135 28.573 28.738 -0.051 0.000 0.911 206 Q HN 0.667 nan 8.270 nan 0.000 0.438 207 K N -0.142 120.174 120.400 -0.140 0.000 2.031 207 K HA -0.031 4.289 4.320 0.000 0.000 0.205 207 K C 2.149 178.706 176.600 -0.071 0.000 1.049 207 K CA 0.818 57.008 56.287 -0.161 0.000 0.939 207 K CB -0.397 31.910 32.500 -0.321 0.000 0.717 207 K HN 0.238 nan 8.250 nan 0.000 0.438 208 F N 1.348 121.278 119.950 -0.033 0.000 2.186 208 F HA -0.183 4.344 4.527 0.000 0.000 0.299 208 F C 2.579 178.345 175.800 -0.056 0.000 1.090 208 F CA 0.505 58.472 58.000 -0.055 0.000 1.307 208 F CB -0.206 38.739 39.000 -0.092 0.000 1.019 208 F HN 0.059 nan 8.300 nan 0.000 0.489 209 A N 0.537 123.436 122.820 0.132 0.000 1.898 209 A HA -0.176 4.144 4.320 0.000 0.000 0.216 209 A C 2.120 179.714 177.584 0.017 0.000 1.181 209 A CA 1.372 53.460 52.037 0.086 0.000 0.620 209 A CB -0.610 18.405 19.000 0.026 0.000 0.819 209 A HN 0.274 nan 8.150 nan 0.000 0.442 210 R N -0.508 119.931 120.500 -0.103 0.000 2.081 210 R HA -0.142 4.198 4.340 0.000 0.000 0.235 210 R C 2.331 178.499 176.300 -0.219 0.000 1.131 210 R CA 1.463 57.335 56.100 -0.380 0.000 0.960 210 R CB -0.322 29.836 30.300 -0.236 0.000 0.856 210 R HN 0.794 nan 8.270 nan 0.000 0.436 211 E N 1.137 121.377 120.200 0.068 0.000 2.058 211 E HA -0.229 4.121 4.350 0.000 0.000 0.194 211 E C 1.916 178.636 176.600 0.200 0.000 0.997 211 E CA 1.360 57.878 56.400 0.197 0.000 0.801 211 E CB -0.075 29.782 29.700 0.262 0.000 0.746 211 E HN 0.283 nan 8.360 nan 0.000 0.450 212 I N 0.071 120.733 120.570 0.153 0.000 2.118 212 I HA -0.294 3.876 4.170 0.000 0.000 0.241 212 I C 2.180 178.337 176.117 0.066 0.000 1.070 212 I CA 1.399 62.774 61.300 0.125 0.000 1.327 212 I CB -0.280 37.733 38.000 0.022 0.000 1.034 212 I HN 0.133 nan 8.210 nan 0.000 0.405 213 F N -0.355 119.554 119.950 -0.068 0.000 2.187 213 F HA -0.079 4.448 4.527 0.000 0.000 0.295 213 F C 2.180 178.016 175.800 0.059 0.000 1.091 213 F CA 1.445 59.406 58.000 -0.064 0.000 1.308 213 F CB -0.579 38.311 39.000 -0.183 0.000 1.030 213 F HN -0.081 nan 8.300 nan 0.000 0.487 214 F N -0.622 119.483 119.950 0.258 0.000 2.186 214 F HA -0.187 4.340 4.527 0.000 0.000 0.299 214 F C 1.999 177.871 175.800 0.119 0.000 1.090 214 F CA 0.441 58.539 58.000 0.164 0.000 1.307 214 F CB -0.173 38.902 39.000 0.125 0.000 1.019 214 F HN -0.109 nan 8.300 nan 0.000 0.489 215 L N -0.917 120.482 121.223 0.293 0.000 2.354 215 L HA 0.237 4.577 4.340 0.000 0.000 0.212 215 L C 1.713 178.654 176.870 0.118 0.000 1.091 215 L CA 0.982 55.933 54.840 0.185 0.000 0.828 215 L CB -1.324 40.836 42.059 0.168 0.000 0.973 215 L HN 0.333 nan 8.230 nan 0.000 0.461 216 G N 1.760 110.622 108.800 0.103 0.000 2.249 216 G HA2 -0.308 3.652 3.960 0.000 0.000 0.273 216 G HA3 -0.308 3.652 3.960 0.000 0.000 0.273 216 G C 0.392 175.303 174.900 0.018 0.000 1.036 216 G CA 0.269 45.389 45.100 0.034 0.000 0.824 216 G HN 0.330 nan 8.290 nan 0.000 0.504 217 R N -0.603 119.898 120.500 0.002 0.000 2.649 217 R HA 0.515 4.855 4.340 0.000 0.000 0.270 217 R C 0.337 176.487 176.300 -0.249 0.000 1.105 217 R CA 0.069 56.068 56.100 -0.168 0.000 1.193 217 R CB 0.445 30.538 30.300 -0.345 0.000 1.120 217 R HN 0.165 nan 8.270 nan 0.000 0.561 218 T N 1.846 116.232 114.554 -0.281 0.000 2.799 218 T HA 0.359 4.709 4.350 0.000 0.000 0.286 218 T C -1.053 173.414 174.700 -0.389 0.000 0.973 218 T CA -0.202 61.820 62.100 -0.130 0.000 1.035 218 T CB 0.303 69.201 68.868 0.050 0.000 0.932 218 T HN 0.248 nan 8.240 nan 0.000 0.469 219 Y N 0.957 121.315 120.300 0.096 0.000 2.468 219 Y HA 0.504 5.054 4.550 0.000 0.000 0.342 219 Y C 1.194 177.158 175.900 0.107 0.000 1.021 219 Y CA -1.212 56.930 58.100 0.069 0.000 1.079 219 Y CB 1.270 39.749 38.460 0.033 0.000 1.226 219 Y HN 0.663 nan 8.280 nan 0.000 0.460 220 T N -1.830 112.838 114.554 0.189 0.000 2.816 220 T HA 0.479 4.829 4.350 0.000 0.000 0.282 220 T C 1.329 176.146 174.700 0.195 0.000 0.993 220 T CA -0.159 62.014 62.100 0.122 0.000 0.994 220 T CB 1.252 70.135 68.868 0.025 0.000 1.025 220 T HN 0.809 nan 8.240 nan 0.000 0.529 221 A N 0.416 123.339 122.820 0.172 0.000 1.892 221 A HA -0.136 4.184 4.320 0.000 0.000 0.218 221 A C 2.270 179.877 177.584 0.038 0.000 1.188 221 A CA 2.234 54.366 52.037 0.158 0.000 0.631 221 A CB -1.311 17.733 19.000 0.073 0.000 0.822 221 A HN 0.968 nan 8.150 nan 0.000 0.447 222 E N -0.090 120.127 120.200 0.029 0.000 2.106 222 E HA -0.163 4.187 4.350 0.000 0.000 0.192 222 E C 2.139 178.747 176.600 0.013 0.000 0.984 222 E CA 1.666 58.091 56.400 0.041 0.000 0.806 222 E CB -0.336 29.378 29.700 0.023 0.000 0.750 222 E HN 0.739 nan 8.360 nan 0.000 0.458 223 Q N -0.897 118.896 119.800 -0.011 0.000 2.079 223 Q HA -0.089 4.251 4.340 0.000 0.000 0.200 223 Q C 2.015 177.896 176.000 -0.198 0.000 0.974 223 Q CA 1.405 57.169 55.803 -0.065 0.000 0.840 223 Q CB -0.119 28.649 28.738 0.050 0.000 0.898 223 Q HN 0.314 nan 8.270 nan 0.000 0.430 224 M N -0.354 119.106 119.600 -0.233 0.000 2.296 224 M HA -0.139 4.341 4.480 0.000 0.000 0.265 224 M C 1.934 178.073 176.300 -0.268 0.000 1.064 224 M CA 1.476 56.532 55.300 -0.406 0.000 1.109 224 M CB -0.782 31.341 32.600 -0.795 0.000 1.396 224 M HN 0.286 nan 8.290 nan 0.000 0.430 225 H N 0.628 119.555 119.070 -0.239 0.000 2.357 225 H HA -0.094 4.462 4.556 0.000 0.000 0.301 225 H C 1.918 177.161 175.328 -0.141 0.000 1.082 225 H CA 1.789 57.740 56.048 -0.161 0.000 1.342 225 H CB 0.148 29.846 29.762 -0.107 0.000 1.389 225 H HN 0.210 nan 8.280 nan 0.000 0.511 226 Q N -0.046 119.584 119.800 -0.283 0.000 2.124 226 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 226 Q C 2.439 178.258 176.000 -0.302 0.000 0.977 226 Q CA 1.494 57.115 55.803 -0.303 0.000 0.850 226 Q CB -0.240 28.375 28.738 -0.206 0.000 0.901 226 Q HN 0.600 nan 8.270 nan 0.000 0.429 227 M N -1.739 117.639 119.600 -0.369 0.000 2.319 227 M HA -0.020 4.460 4.480 0.000 0.000 0.265 227 M C 1.062 177.247 176.300 -0.193 0.000 1.068 227 M CA 1.360 56.414 55.300 -0.410 0.000 1.118 227 M CB 0.176 32.402 32.600 -0.624 0.000 1.395 227 M HN 0.426 nan 8.290 nan 0.000 0.435 228 G N -0.927 107.753 108.800 -0.200 0.000 2.192 228 G HA2 -0.140 3.820 3.960 0.000 0.000 0.193 228 G HA3 -0.140 3.820 3.960 0.000 0.000 0.193 228 G C 0.707 175.539 174.900 -0.112 0.000 0.999 228 G CA 0.167 45.188 45.100 -0.131 0.000 0.659 228 G HN 0.506 nan 8.290 nan 0.000 0.503 229 A N -0.626 122.107 122.820 -0.145 0.000 2.147 229 A HA 0.707 5.027 4.320 0.000 0.000 0.211 229 A C 0.860 178.413 177.584 -0.052 0.000 1.160 229 A CA 1.204 53.174 52.037 -0.111 0.000 0.781 229 A CB 0.527 19.455 19.000 -0.120 0.000 0.842 229 A HN 0.985 nan 8.150 nan 0.000 0.475 230 V N 1.021 120.883 119.914 -0.088 0.000 2.448 230 V HA 0.149 4.269 4.120 0.000 0.000 0.295 230 V C 0.407 176.555 176.094 0.090 0.000 1.025 230 V CA -0.545 61.727 62.300 -0.047 0.000 0.859 230 V CB 1.314 33.045 31.823 -0.152 0.000 0.988 230 V HN 0.502 nan 8.190 nan 0.000 0.431 231 N N 2.910 121.630 118.700 0.033 0.000 2.142 231 N HA 0.145 4.885 4.740 0.000 0.000 0.186 231 N C 0.368 175.901 175.510 0.040 0.000 1.023 231 N CA 1.418 54.537 53.050 0.116 0.000 0.852 231 N CB 0.075 38.640 38.487 0.129 0.000 0.998 231 N HN 0.836 nan 8.380 nan 0.000 0.424 232 A N -0.948 121.719 122.820 -0.254 0.000 2.610 232 A HA 0.609 4.929 4.320 0.000 0.000 0.291 232 A C -1.574 175.774 177.584 -0.394 0.000 1.086 232 A CA -0.657 51.130 52.037 -0.417 0.000 0.677 232 A CB 1.062 19.943 19.000 -0.199 0.000 1.278 232 A HN -0.137 nan 8.150 nan 0.000 0.414 233 V N 0.480 120.174 119.914 -0.367 0.000 2.513 233 V HA 0.800 4.920 4.120 0.000 0.000 0.299 233 V C 0.423 176.411 176.094 -0.176 0.000 1.035 233 V CA 0.077 62.237 62.300 -0.232 0.000 0.889 233 V CB 1.268 32.978 31.823 -0.188 0.000 0.988 233 V HN 1.615 nan 8.190 nan 0.000 0.440 234 A N 2.953 125.683 122.820 -0.150 0.000 2.413 234 A HA 0.802 5.122 4.320 0.000 0.000 0.307 234 A C -0.516 177.020 177.584 -0.081 0.000 1.087 234 A CA -0.742 51.225 52.037 -0.118 0.000 0.750 234 A CB 1.267 20.178 19.000 -0.148 0.000 1.296 234 A HN 0.771 nan 8.150 nan 0.000 0.423 235 E N 0.621 120.787 120.200 -0.057 0.000 2.529 235 E HA -0.033 4.317 4.350 0.000 0.000 0.259 235 E C 1.225 177.810 176.600 -0.026 0.000 0.966 235 E CA 0.547 56.931 56.400 -0.028 0.000 0.937 235 E CB -0.002 29.686 29.700 -0.020 0.000 0.923 235 E HN 0.729 nan 8.360 nan 0.000 0.468 236 H N 3.593 122.608 119.070 -0.093 0.000 2.321 236 H HA -0.279 4.277 4.556 0.000 0.000 0.295 236 H C 1.460 176.699 175.328 -0.148 0.000 1.102 236 H CA 1.912 57.877 56.048 -0.138 0.000 1.266 236 H CB 0.258 29.958 29.762 -0.104 0.000 1.363 236 H HN 0.586 nan 8.280 nan 0.000 0.492 237 A N 0.674 123.445 122.820 -0.081 0.000 2.066 237 A HA -0.077 4.243 4.320 0.000 0.000 0.218 237 A C 1.994 179.517 177.584 -0.102 0.000 1.157 237 A CA 1.051 53.026 52.037 -0.104 0.000 0.670 237 A CB -0.033 18.968 19.000 0.002 0.000 0.804 237 A HN 0.469 nan 8.150 nan 0.000 0.453 238 E N -0.661 119.485 120.200 -0.089 0.000 2.479 238 E HA 0.034 4.384 4.350 0.000 0.000 0.193 238 E C 1.420 177.965 176.600 -0.092 0.000 1.049 238 E CA -0.155 56.205 56.400 -0.066 0.000 0.870 238 E CB 0.110 29.785 29.700 -0.041 0.000 0.944 238 E HN 0.498 nan 8.360 nan 0.000 0.492 239 L N 1.785 122.912 121.223 -0.159 0.000 2.012 239 L HA -0.200 4.140 4.340 0.000 0.000 0.210 239 L C 1.815 178.617 176.870 -0.114 0.000 1.073 239 L CA 1.977 56.712 54.840 -0.175 0.000 0.748 239 L CB -0.184 41.718 42.059 -0.262 0.000 0.891 239 L HN 0.028 nan 8.230 nan 0.000 0.431 240 E N -1.791 118.375 120.200 -0.056 0.000 2.216 240 E HA -0.129 4.221 4.350 0.000 0.000 0.192 240 E C 1.928 178.581 176.600 0.090 0.000 0.988 240 E CA 1.234 57.668 56.400 0.056 0.000 0.834 240 E CB -0.131 29.663 29.700 0.157 0.000 0.772 240 E HN 0.501 nan 8.360 nan 0.000 0.479 241 T N 0.973 115.555 114.554 0.046 0.000 2.746 241 T HA -0.114 4.236 4.350 0.000 0.000 0.267 241 T C 2.103 176.825 174.700 0.037 0.000 1.039 241 T CA 0.997 63.122 62.100 0.042 0.000 1.142 241 T CB -0.065 68.814 68.868 0.018 0.000 0.866 241 T HN -0.016 nan 8.240 nan 0.000 0.444 242 V N 1.252 121.168 119.914 0.004 0.000 2.379 242 V HA -0.031 4.089 4.120 0.000 0.000 0.245 242 V C 2.886 178.986 176.094 0.011 0.000 1.044 242 V CA 1.768 64.075 62.300 0.012 0.000 1.036 242 V CB -1.444 30.329 31.823 -0.083 0.000 0.664 242 V HN 0.560 nan 8.190 nan 0.000 0.453 243 G N 0.277 109.042 108.800 -0.057 0.000 2.513 243 G HA2 -0.287 3.673 3.960 0.000 0.000 0.219 243 G HA3 -0.287 3.673 3.960 0.000 0.000 0.219 243 G C 1.605 176.572 174.900 0.112 0.000 1.160 243 G CA 1.355 46.450 45.100 -0.008 0.000 0.767 243 G HN 0.474 nan 8.290 nan 0.000 0.571 244 L N -0.077 121.207 121.223 0.101 0.000 2.141 244 L HA -0.067 4.273 4.340 0.000 0.000 0.209 244 L C 2.904 179.796 176.870 0.036 0.000 1.094 244 L CA 1.407 56.270 54.840 0.039 0.000 0.763 244 L CB -0.249 41.776 42.059 -0.058 0.000 0.908 244 L HN 0.299 nan 8.230 nan 0.000 0.437 245 Q N -0.609 119.251 119.800 0.100 0.000 2.083 245 Q HA -0.195 4.145 4.340 0.000 0.000 0.198 245 Q C 1.924 178.024 176.000 0.167 0.000 0.969 245 Q CA 1.677 57.546 55.803 0.110 0.000 0.838 245 Q CB -0.318 28.497 28.738 0.129 0.000 0.900 245 Q HN 0.350 nan 8.270 nan 0.000 0.436 246 W N 0.611 121.895 121.300 -0.028 0.000 2.333 246 W HA -0.061 4.599 4.660 0.000 0.000 0.316 246 W C 2.493 179.000 176.519 -0.021 0.000 1.215 246 W CA 1.789 59.121 57.345 -0.022 0.000 1.278 246 W CB -1.179 28.271 29.460 -0.018 0.000 1.154 246 W HN 0.311 nan 8.180 nan 0.000 0.486 247 A N 0.302 123.246 122.820 0.206 0.000 1.892 247 A HA -0.170 4.150 4.320 0.000 0.000 0.218 247 A C 2.135 179.739 177.584 0.034 0.000 1.188 247 A CA 3.114 55.212 52.037 0.101 0.000 0.631 247 A CB -1.406 17.640 19.000 0.077 0.000 0.822 247 A HN 0.225 nan 8.150 nan 0.000 0.447 248 A N -0.655 122.169 122.820 0.005 0.000 1.933 248 A HA -0.156 4.165 4.320 0.000 0.000 0.218 248 A C 1.926 179.492 177.584 -0.030 0.000 1.175 248 A CA 1.685 53.705 52.037 -0.028 0.000 0.628 248 A CB -0.508 18.465 19.000 -0.046 0.000 0.814 248 A HN 0.655 nan 8.150 nan 0.000 0.444 249 E N -0.326 119.850 120.200 -0.040 0.000 2.106 249 E HA -0.133 4.217 4.350 0.000 0.000 0.192 249 E C 1.837 178.401 176.600 -0.060 0.000 0.984 249 E CA 1.172 57.527 56.400 -0.075 0.000 0.806 249 E CB -0.271 29.340 29.700 -0.149 0.000 0.750 249 E HN 0.715 nan 8.360 nan 0.000 0.458 250 I N 1.567 122.115 120.570 -0.036 0.000 2.179 250 I HA -0.265 3.905 4.170 0.000 0.000 0.242 250 I C 1.840 177.950 176.117 -0.011 0.000 1.088 250 I CA 0.841 62.131 61.300 -0.016 0.000 1.357 250 I CB -0.255 37.756 38.000 0.019 0.000 1.051 250 I HN 0.074 nan 8.210 nan 0.000 0.409 251 N N 0.981 119.676 118.700 -0.007 0.000 2.512 251 N HA -0.009 4.731 4.740 0.000 0.000 0.183 251 N C 1.518 177.020 175.510 -0.013 0.000 1.073 251 N CA 0.981 54.027 53.050 -0.006 0.000 0.911 251 N CB 0.003 38.488 38.487 -0.003 0.000 0.964 251 N HN 0.319 nan 8.380 nan 0.000 0.447 252 A N 0.397 123.205 122.820 -0.021 0.000 2.238 252 A HA 0.039 4.359 4.320 0.000 0.000 0.208 252 A C 0.801 178.372 177.584 -0.022 0.000 1.177 252 A CA 0.402 52.426 52.037 -0.023 0.000 0.804 252 A CB 0.119 19.101 19.000 -0.030 0.000 0.823 252 A HN 0.094 nan 8.150 nan 0.000 0.482 253 K N -0.283 120.105 120.400 -0.020 0.000 2.280 253 K HA 0.424 4.744 4.320 0.000 0.000 0.234 253 K C -0.044 176.548 176.600 -0.014 0.000 1.028 253 K CA -0.526 55.750 56.287 -0.018 0.000 0.882 253 K CB 1.151 33.640 32.500 -0.019 0.000 1.194 253 K HN 0.097 nan 8.250 nan 0.000 0.458 254 S N 2.311 118.003 115.700 -0.014 0.000 2.509 254 S HA 0.052 4.522 4.470 0.000 0.000 0.287 254 S C -1.402 173.189 174.600 -0.015 0.000 1.248 254 S CA -1.161 57.030 58.200 -0.014 0.000 1.089 254 S CB 0.200 63.392 63.200 -0.014 0.000 0.900 254 S HN 0.335 nan 8.310 nan 0.000 0.496 255 P HA -0.183 nan 4.420 nan 0.000 0.218 255 P C 1.386 178.668 177.300 -0.030 0.000 1.148 255 P CA 1.065 64.153 63.100 -0.020 0.000 0.822 255 P CB 0.088 31.780 31.700 -0.014 0.000 0.784 256 Q N 0.046 119.830 119.800 -0.026 0.000 2.030 256 Q HA -0.171 4.169 4.340 0.000 0.000 0.204 256 Q C 2.232 178.211 176.000 -0.035 0.000 0.986 256 Q CA 2.116 57.900 55.803 -0.031 0.000 0.843 256 Q CB -0.628 28.095 28.738 -0.026 0.000 0.904 256 Q HN 0.128 nan 8.270 nan 0.000 0.420 257 A N 0.351 123.156 122.820 -0.024 0.000 1.933 257 A HA -0.217 4.103 4.320 0.000 0.000 0.218 257 A C 2.003 179.579 177.584 -0.013 0.000 1.175 257 A CA 1.423 53.451 52.037 -0.015 0.000 0.628 257 A CB -0.455 18.539 19.000 -0.010 0.000 0.814 257 A HN 0.424 nan 8.150 nan 0.000 0.444 258 Q N -0.480 119.307 119.800 -0.022 0.000 2.079 258 Q HA -0.121 4.219 4.340 0.000 0.000 0.200 258 Q C 2.251 178.206 176.000 -0.075 0.000 0.974 258 Q CA 1.264 57.054 55.803 -0.021 0.000 0.840 258 Q CB -0.414 28.311 28.738 -0.022 0.000 0.898 258 Q HN 0.682 nan 8.270 nan 0.000 0.430 259 R N -0.088 120.337 120.500 -0.126 0.000 2.094 259 R HA -0.127 4.213 4.340 0.000 0.000 0.239 259 R C 2.318 178.462 176.300 -0.260 0.000 1.137 259 R CA 1.646 57.587 56.100 -0.265 0.000 0.943 259 R CB -0.117 30.087 30.300 -0.160 0.000 0.850 259 R HN 0.228 nan 8.270 nan 0.000 0.433 260 M N 0.334 119.895 119.600 -0.065 0.000 2.117 260 M HA -0.158 4.322 4.480 0.000 0.000 0.262 260 M C 2.367 178.787 176.300 0.200 0.000 1.065 260 M CA 1.522 56.877 55.300 0.091 0.000 1.114 260 M CB -0.932 31.697 32.600 0.049 0.000 1.361 260 M HN 0.174 nan 8.290 nan 0.000 0.408 261 L N -0.038 121.221 121.223 0.060 0.000 2.017 261 L HA -0.242 4.099 4.340 0.000 0.000 0.208 261 L C 2.626 179.562 176.870 0.111 0.000 1.073 261 L CA 1.506 56.349 54.840 0.006 0.000 0.745 261 L CB -0.753 41.345 42.059 0.066 0.000 0.894 261 L HN 0.280 nan 8.230 nan 0.000 0.432 262 K N 0.309 120.781 120.400 0.120 0.000 2.044 262 K HA -0.210 4.110 4.320 0.000 0.000 0.210 262 K C 2.049 178.813 176.600 0.273 0.000 1.049 262 K CA 1.828 58.215 56.287 0.166 0.000 0.927 262 K CB -0.317 32.103 32.500 -0.133 0.000 0.713 262 K HN 0.180 nan 8.250 nan 0.000 0.443 263 F N 0.235 120.325 119.950 0.233 0.000 2.259 263 F HA -0.071 4.457 4.527 0.000 0.000 0.298 263 F C 2.456 178.342 175.800 0.142 0.000 1.088 263 F CA 0.052 58.205 58.000 0.255 0.000 1.358 263 F CB -0.136 39.070 39.000 0.344 0.000 1.040 263 F HN 0.194 nan 8.300 nan 0.000 0.505 264 A N 0.460 123.388 122.820 0.180 0.000 1.902 264 A HA -0.175 4.145 4.320 0.000 0.000 0.217 264 A C 1.908 179.384 177.584 -0.181 0.000 1.181 264 A CA 1.327 53.188 52.037 -0.294 0.000 0.623 264 A CB -1.254 17.509 19.000 -0.395 0.000 0.818 264 A HN 0.366 nan 8.150 nan 0.000 0.443 265 F N 0.353 120.343 119.950 0.066 0.000 2.186 265 F HA -0.157 4.371 4.527 0.000 0.000 0.299 265 F C 2.223 178.092 175.800 0.116 0.000 1.090 265 F CA 1.207 59.257 58.000 0.083 0.000 1.307 265 F CB -0.258 38.805 39.000 0.106 0.000 1.019 265 F HN 0.194 nan 8.300 nan 0.000 0.489 266 N N 0.496 119.395 118.700 0.333 0.000 2.309 266 N HA -0.119 4.621 4.740 0.000 0.000 0.182 266 N C 1.876 177.479 175.510 0.154 0.000 1.018 266 N CA 0.510 53.715 53.050 0.259 0.000 0.876 266 N CB -0.516 38.154 38.487 0.304 0.000 0.972 266 N HN 0.264 nan 8.380 nan 0.000 0.434 267 L N 0.505 121.775 121.223 0.079 0.000 1.941 267 L HA -0.219 4.121 4.340 0.000 0.000 0.224 267 L C 1.898 178.768 176.870 -0.000 0.000 1.081 267 L CA 1.480 56.315 54.840 -0.008 0.000 0.784 267 L CB -0.385 41.578 42.059 -0.160 0.000 0.894 267 L HN 0.138 nan 8.230 nan 0.000 0.436 268 L N -0.650 120.569 121.223 -0.008 0.000 2.046 268 L HA -0.248 4.092 4.340 0.000 0.000 0.208 268 L C 2.277 179.166 176.870 0.031 0.000 1.077 268 L CA 1.163 56.003 54.840 0.001 0.000 0.747 268 L CB -0.726 41.330 42.059 -0.005 0.000 0.896 268 L HN 0.362 nan 8.230 nan 0.000 0.432 269 D N 0.078 120.520 120.400 0.069 0.000 2.149 269 D HA -0.181 4.459 4.640 0.000 0.000 0.198 269 D C 1.212 177.550 176.300 0.062 0.000 0.990 269 D CA 1.275 55.326 54.000 0.085 0.000 0.839 269 D CB -0.136 40.758 40.800 0.156 0.000 0.948 269 D HN 0.308 nan 8.370 nan 0.000 0.460 270 D N -0.439 120.005 120.400 0.074 0.000 2.342 270 D HA 0.229 4.869 4.640 0.000 0.000 0.221 270 D C 1.416 177.730 176.300 0.022 0.000 1.101 270 D CA 0.449 54.492 54.000 0.073 0.000 0.837 270 D CB 0.368 41.238 40.800 0.117 0.000 0.938 270 D HN 0.172 nan 8.370 nan 0.000 0.508 271 G N 1.208 110.014 108.800 0.009 0.000 2.596 271 G HA2 -0.377 3.583 3.960 0.000 0.000 0.295 271 G HA3 -0.377 3.583 3.960 0.000 0.000 0.295 271 G C 1.099 175.984 174.900 -0.024 0.000 1.240 271 G CA 0.239 45.335 45.100 -0.006 0.000 0.985 271 G HN 0.344 nan 8.290 nan 0.000 0.555 272 L N 0.408 121.615 121.223 -0.028 0.000 2.131 272 L HA -0.090 4.250 4.340 0.000 0.000 0.210 272 L C 3.153 179.975 176.870 -0.081 0.000 1.092 272 L CA 1.387 56.201 54.840 -0.043 0.000 0.759 272 L CB -0.591 41.447 42.059 -0.034 0.000 0.903 272 L HN 0.428 nan 8.230 nan 0.000 0.435 273 V N -0.179 119.677 119.914 -0.097 0.000 2.358 273 V HA -0.193 3.927 4.120 0.000 0.000 0.246 273 V C 2.613 178.558 176.094 -0.247 0.000 1.047 273 V CA 1.951 64.129 62.300 -0.204 0.000 1.035 273 V CB -1.325 30.369 31.823 -0.216 0.000 0.658 273 V HN 0.555 nan 8.190 nan 0.000 0.452 274 G N -1.162 107.559 108.800 -0.132 0.000 2.418 274 G HA2 -0.321 3.639 3.960 0.000 0.000 0.217 274 G HA3 -0.321 3.639 3.960 0.000 0.000 0.217 274 G C 1.559 176.417 174.900 -0.071 0.000 1.158 274 G CA 0.978 46.026 45.100 -0.087 0.000 0.771 274 G HN 0.529 nan 8.290 nan 0.000 0.545 275 Q N -0.422 119.345 119.800 -0.054 0.000 2.079 275 Q HA -0.130 4.210 4.340 0.000 0.000 0.200 275 Q C 2.539 178.519 176.000 -0.034 0.000 0.974 275 Q CA 1.397 57.194 55.803 -0.010 0.000 0.840 275 Q CB -0.241 28.490 28.738 -0.013 0.000 0.898 275 Q HN 0.631 nan 8.270 nan 0.000 0.430 276 Q N 0.112 119.846 119.800 -0.111 0.000 2.077 276 Q HA -0.212 4.129 4.340 0.000 0.000 0.206 276 Q C 2.068 177.938 176.000 -0.216 0.000 0.989 276 Q CA 1.568 57.280 55.803 -0.151 0.000 0.853 276 Q CB -0.072 28.554 28.738 -0.187 0.000 0.907 276 Q HN 0.468 nan 8.270 nan 0.000 0.418 277 L N -0.606 120.410 121.223 -0.344 0.000 2.072 277 L HA -0.121 4.219 4.340 0.000 0.000 0.205 277 L C 2.304 178.901 176.870 -0.455 0.000 1.079 277 L CA 0.772 55.242 54.840 -0.617 0.000 0.752 277 L CB -0.387 40.991 42.059 -1.135 0.000 0.906 277 L HN 0.227 nan 8.230 nan 0.000 0.436 278 F N 0.649 120.414 119.950 -0.308 0.000 2.084 278 F HA -0.194 4.333 4.527 0.000 0.000 0.296 278 F C 2.457 178.234 175.800 -0.038 0.000 1.111 278 F CA 1.265 59.236 58.000 -0.049 0.000 1.224 278 F CB -0.382 38.620 39.000 0.003 0.000 0.991 278 F HN -0.002 nan 8.300 nan 0.000 0.471 279 A N 0.251 123.088 122.820 0.030 0.000 1.940 279 A HA -0.105 4.215 4.320 0.000 0.000 0.219 279 A C 2.495 180.006 177.584 -0.122 0.000 1.176 279 A CA 1.748 53.758 52.037 -0.045 0.000 0.631 279 A CB -1.855 17.146 19.000 0.003 0.000 0.814 279 A HN 0.520 nan 8.150 nan 0.000 0.446 280 G N -0.625 108.095 108.800 -0.132 0.000 2.442 280 G HA2 -0.235 3.726 3.960 0.000 0.000 0.219 280 G HA3 -0.235 3.726 3.960 0.000 0.000 0.219 280 G C 1.407 176.237 174.900 -0.116 0.000 1.141 280 G CA 1.129 46.154 45.100 -0.124 0.000 0.763 280 G HN 0.463 nan 8.290 nan 0.000 0.554 281 E N 0.684 120.800 120.200 -0.141 0.000 2.152 281 E HA 0.053 4.404 4.350 0.000 0.000 0.192 281 E C 2.872 179.361 176.600 -0.186 0.000 0.983 281 E CA 0.880 57.205 56.400 -0.126 0.000 0.818 281 E CB -0.501 29.144 29.700 -0.092 0.000 0.758 281 E HN 0.356 nan 8.360 nan 0.000 0.467 282 A N 0.578 123.237 122.820 -0.269 0.000 1.898 282 A HA -0.146 4.174 4.320 0.000 0.000 0.216 282 A C 2.428 179.948 177.584 -0.107 0.000 1.181 282 A CA 2.001 53.910 52.037 -0.213 0.000 0.620 282 A CB -0.902 17.968 19.000 -0.217 0.000 0.819 282 A HN 0.244 nan 8.150 nan 0.000 0.442 283 T N -0.514 113.988 114.554 -0.087 0.000 2.652 283 T HA -0.207 4.143 4.350 0.000 0.000 0.267 283 T C 2.072 176.768 174.700 -0.007 0.000 1.039 283 T CA 1.580 63.656 62.100 -0.039 0.000 1.153 283 T CB -0.308 68.535 68.868 -0.043 0.000 0.863 283 T HN 0.539 nan 8.240 nan 0.000 0.428 284 R N 0.602 121.079 120.500 -0.038 0.000 2.096 284 R HA -0.102 4.238 4.340 0.000 0.000 0.240 284 R C 2.446 178.758 176.300 0.019 0.000 1.139 284 R CA 1.462 57.547 56.100 -0.025 0.000 0.952 284 R CB -0.565 29.704 30.300 -0.052 0.000 0.854 284 R HN 0.394 nan 8.270 nan 0.000 0.436 285 L N 0.065 121.276 121.223 -0.020 0.000 2.046 285 L HA -0.161 4.179 4.340 0.000 0.000 0.208 285 L C 2.751 179.624 176.870 0.006 0.000 1.077 285 L CA 1.362 56.192 54.840 -0.017 0.000 0.747 285 L CB -0.553 41.472 42.059 -0.057 0.000 0.896 285 L HN 0.331 nan 8.230 nan 0.000 0.432 286 A N -0.867 121.954 122.820 0.002 0.000 1.933 286 A HA -0.287 4.033 4.320 0.000 0.000 0.218 286 A C 2.177 179.774 177.584 0.022 0.000 1.175 286 A CA 1.410 53.443 52.037 -0.007 0.000 0.628 286 A CB -0.921 18.065 19.000 -0.023 0.000 0.814 286 A HN 0.465 nan 8.150 nan 0.000 0.444 287 Y N 0.072 120.340 120.300 -0.053 0.000 2.256 287 Y HA -0.193 4.357 4.550 0.000 0.000 0.288 287 Y C 2.205 178.088 175.900 -0.028 0.000 1.155 287 Y CA 2.089 60.166 58.100 -0.039 0.000 1.203 287 Y CB -0.245 38.194 38.460 -0.035 0.000 0.980 287 Y HN 0.311 nan 8.280 nan 0.000 0.530 288 M N -0.252 119.430 119.600 0.136 0.000 2.492 288 M HA -0.025 4.455 4.480 0.000 0.000 0.262 288 M C 0.925 177.226 176.300 0.002 0.000 1.090 288 M CA 0.803 56.149 55.300 0.078 0.000 1.110 288 M CB -0.369 32.275 32.600 0.073 0.000 1.407 288 M HN 0.163 nan 8.290 nan 0.000 0.470 289 T N -2.224 112.309 114.554 -0.035 0.000 2.828 289 T HA 0.073 4.423 4.350 0.000 0.000 0.290 289 T C 0.737 175.390 174.700 -0.079 0.000 1.019 289 T CA -0.714 61.356 62.100 -0.050 0.000 1.031 289 T CB 1.033 69.857 68.868 -0.074 0.000 1.001 289 T HN 0.063 nan 8.240 nan 0.000 0.531 290 D N 0.147 120.524 120.400 -0.038 0.000 2.117 290 D HA -0.109 4.531 4.640 0.000 0.000 0.197 290 D C 1.843 178.028 176.300 -0.192 0.000 0.987 290 D CA 1.319 55.329 54.000 0.016 0.000 0.829 290 D CB -0.219 40.738 40.800 0.262 0.000 0.961 290 D HN 0.863 nan 8.370 nan 0.000 0.460 291 E N 0.503 120.297 120.200 -0.676 0.000 2.070 291 E HA -0.207 4.143 4.350 0.000 0.000 0.197 291 E C 1.929 178.380 176.600 -0.247 0.000 1.004 291 E CA 1.273 57.073 56.400 -1.001 0.000 0.805 291 E CB 0.011 29.123 29.700 -0.980 0.000 0.744 291 E HN 0.183 nan 8.360 nan 0.000 0.451 292 A N 0.113 122.809 122.820 -0.207 0.000 2.014 292 A HA -0.069 4.251 4.320 0.000 0.000 0.218 292 A C 2.284 179.773 177.584 -0.158 0.000 1.163 292 A CA 0.967 52.913 52.037 -0.151 0.000 0.652 292 A CB -0.207 18.664 19.000 -0.216 0.000 0.808 292 A HN 0.202 nan 8.150 nan 0.000 0.449 293 V N -0.100 119.729 119.914 -0.142 0.000 2.307 293 V HA -0.197 3.923 4.120 0.000 0.000 0.245 293 V C 2.549 178.628 176.094 -0.024 0.000 1.045 293 V CA 1.939 64.178 62.300 -0.100 0.000 1.024 293 V CB -0.718 31.074 31.823 -0.052 0.000 0.651 293 V HN 0.491 nan 8.190 nan 0.000 0.449 294 E N 0.849 121.066 120.200 0.029 0.000 2.070 294 E HA -0.234 4.116 4.350 0.000 0.000 0.197 294 E C 2.334 178.921 176.600 -0.022 0.000 1.004 294 E CA 1.856 58.276 56.400 0.033 0.000 0.805 294 E CB -0.736 29.044 29.700 0.134 0.000 0.744 294 E HN 0.601 nan 8.360 nan 0.000 0.451 295 G N 0.425 109.294 108.800 0.115 0.000 2.422 295 G HA2 -0.277 3.683 3.960 0.000 0.000 0.218 295 G HA3 -0.277 3.683 3.960 0.000 0.000 0.218 295 G C 1.805 176.777 174.900 0.119 0.000 1.146 295 G CA 0.753 45.984 45.100 0.218 0.000 0.769 295 G HN 0.195 nan 8.290 nan 0.000 0.547 296 R N -0.036 120.492 120.500 0.047 0.000 2.075 296 R HA -0.040 4.300 4.340 0.000 0.000 0.232 296 R C 2.183 178.538 176.300 0.093 0.000 1.126 296 R CA 1.391 57.513 56.100 0.036 0.000 0.963 296 R CB -0.140 30.119 30.300 -0.067 0.000 0.858 296 R HN 0.202 nan 8.270 nan 0.000 0.435 297 D N 0.242 120.668 120.400 0.044 0.000 2.087 297 D HA -0.164 4.476 4.640 0.000 0.000 0.192 297 D C 1.701 178.027 176.300 0.042 0.000 0.993 297 D CA 1.778 55.800 54.000 0.036 0.000 0.828 297 D CB -0.404 40.399 40.800 0.005 0.000 0.968 297 D HN 0.299 nan 8.370 nan 0.000 0.448 298 A N -0.001 122.829 122.820 0.016 0.000 2.024 298 A HA -0.179 4.141 4.320 0.000 0.000 0.220 298 A C 2.089 179.701 177.584 0.046 0.000 1.164 298 A CA 1.064 53.095 52.037 -0.009 0.000 0.643 298 A CB -0.903 18.048 19.000 -0.082 0.000 0.806 298 A HN 0.297 nan 8.150 nan 0.000 0.451 299 F N 0.305 120.245 119.950 -0.016 0.000 2.128 299 F HA -0.057 4.470 4.527 0.000 0.000 0.295 299 F C 1.875 177.675 175.800 0.001 0.000 1.100 299 F CA 1.626 59.628 58.000 0.003 0.000 1.260 299 F CB -0.227 38.786 39.000 0.021 0.000 1.009 299 F HN 0.132 nan 8.300 nan 0.000 0.476 300 L N -0.000 121.288 121.223 0.109 0.000 2.046 300 L HA -0.221 4.119 4.340 0.000 0.000 0.208 300 L C 2.133 178.953 176.870 -0.083 0.000 1.077 300 L CA 1.473 56.318 54.840 0.008 0.000 0.747 300 L CB -0.777 41.343 42.059 0.102 0.000 0.896 300 L HN 0.213 nan 8.230 nan 0.000 0.432 301 Q N -0.139 119.629 119.800 -0.054 0.000 2.415 301 Q HA -0.067 4.273 4.340 0.000 0.000 0.206 301 Q C 0.326 176.271 176.000 -0.093 0.000 0.946 301 Q CA 0.018 55.784 55.803 -0.062 0.000 0.951 301 Q CB 0.232 28.947 28.738 -0.039 0.000 1.026 301 Q HN 0.230 nan 8.270 nan 0.000 0.510 302 K N -0.200 120.111 120.400 -0.148 0.000 3.363 302 K HA -0.251 4.069 4.320 0.000 0.000 0.313 302 K C -0.340 176.200 176.600 -0.099 0.000 1.259 302 K CA 1.239 57.433 56.287 -0.156 0.000 0.942 302 K CB -1.096 31.323 32.500 -0.135 0.000 1.229 302 K HN 0.389 nan 8.250 nan 0.000 0.440 303 R N 0.385 120.838 120.500 -0.080 0.000 2.553 303 R HA 0.518 4.858 4.340 0.000 0.000 0.263 303 R C -2.463 173.796 176.300 -0.068 0.000 1.066 303 R CA -1.867 54.192 56.100 -0.068 0.000 1.135 303 R CB 0.071 30.330 30.300 -0.068 0.000 1.148 303 R HN -0.173 nan 8.270 nan 0.000 0.558 304 P HA 0.190 nan 4.420 nan 0.000 0.279 304 P C -2.458 174.736 177.300 -0.176 0.000 1.239 304 P CA -1.425 61.622 63.100 -0.089 0.000 0.789 304 P CB 0.454 32.112 31.700 -0.070 0.000 0.933 305 P HA 0.204 nan 4.420 nan 0.000 0.278 305 P C -0.792 176.080 177.300 -0.713 0.000 1.238 305 P CA 0.093 62.838 63.100 -0.593 0.000 0.794 305 P CB 0.491 31.616 31.700 -0.959 0.000 0.955 306 D N 1.319 121.357 120.400 -0.603 0.000 2.349 306 D HA 0.227 4.867 4.640 0.000 0.000 0.232 306 D C -0.397 175.761 176.300 -0.236 0.000 1.071 306 D CA -0.456 53.316 54.000 -0.380 0.000 0.832 306 D CB 0.303 40.992 40.800 -0.185 0.000 1.086 306 D HN 0.320 nan 8.370 nan 0.000 0.504 307 W N 2.370 123.749 121.300 0.131 0.000 3.239 307 W HA 0.094 4.754 4.660 0.000 0.000 0.348 307 W C 2.046 178.628 176.519 0.105 0.000 1.183 307 W CA -0.267 57.222 57.345 0.240 0.000 1.819 307 W CB 0.308 29.876 29.460 0.180 0.000 1.091 307 W HN 0.404 nan 8.180 nan 0.000 0.629 308 S N 0.536 116.305 115.700 0.115 0.000 2.383 308 S HA -0.116 4.354 4.470 0.000 0.000 0.227 308 S C -0.435 174.076 174.600 -0.148 0.000 1.026 308 S CA 0.872 59.071 58.200 -0.002 0.000 0.981 308 S CB -1.819 61.364 63.200 -0.028 0.000 0.818 308 S HN 0.096 nan 8.310 nan 0.000 0.472 309 P HA 0.087 nan 4.420 nan 0.000 0.220 309 P C -0.252 176.717 177.300 -0.552 0.000 1.148 309 P CA 0.624 63.369 63.100 -0.590 0.000 0.803 309 P CB -0.213 30.930 31.700 -0.929 0.000 0.782 310 F N 0.825 120.816 119.950 0.069 0.000 2.404 310 F HA 0.411 4.938 4.527 0.000 0.000 0.354 310 F C -1.921 173.845 175.800 -0.056 0.000 1.122 310 F CA -2.905 55.117 58.000 0.036 0.000 1.080 310 F CB 0.184 39.249 39.000 0.108 0.000 1.131 310 F HN -0.178 nan 8.300 nan 0.000 0.471 311 P HA 0.359 nan 4.420 nan 0.000 0.278 311 P C -0.810 176.319 177.300 -0.285 0.000 1.266 311 P CA -0.951 62.010 63.100 -0.232 0.000 0.807 311 P CB 0.825 32.291 31.700 -0.390 0.000 1.094 312 R N 0.750 121.158 120.500 -0.154 0.000 2.870 312 R HA 0.253 4.593 4.340 0.000 0.000 0.254 312 R C -0.289 176.043 176.300 0.053 0.000 1.392 312 R CA -0.256 55.822 56.100 -0.036 0.000 1.322 312 R CB -0.900 29.410 30.300 0.016 0.000 1.205 312 R HN 0.479 nan 8.270 nan 0.000 0.597 313 Y N 2.576 122.956 120.300 0.133 0.000 2.683 313 Y HA -0.037 4.513 4.550 0.000 0.000 0.340 313 Y C 0.658 176.665 175.900 0.179 0.000 1.245 313 Y CA 0.192 58.353 58.100 0.102 0.000 1.485 313 Y CB 0.317 38.782 38.460 0.008 0.000 1.328 313 Y HN 0.370 nan 8.280 nan 0.000 0.603 314 F N 0.000 120.061 119.950 0.185 0.000 2.286 314 F HA 0.000 4.527 4.527 0.000 0.000 0.279 314 F CA 0.000 58.058 58.000 0.097 0.000 1.383 314 F CB 0.000 39.036 39.000 0.061 0.000 1.145 314 F HN 0.000 nan 8.300 nan 0.000 0.574