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_D 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 0.000 175.561 175.510 0.085 0.000 1.280 18 N CA 0.000 53.209 53.050 0.265 0.000 0.885 18 N CB 0.000 38.699 38.487 0.353 0.000 1.341 19 P HA 0.030 nan 4.420 nan 0.000 0.218 19 P C 0.314 177.670 177.300 0.094 0.000 1.149 19 P CA 0.588 63.624 63.100 -0.108 0.000 0.817 19 P CB 0.056 31.585 31.700 -0.284 0.000 0.785 20 F N 1.693 121.652 119.950 0.013 0.000 2.533 20 F HA 0.155 4.682 4.527 0.000 0.000 0.378 20 F C 0.245 176.102 175.800 0.095 0.000 1.070 20 F CA -1.091 56.938 58.000 0.047 0.000 1.172 20 F CB -0.238 38.772 39.000 0.017 0.000 1.085 20 F HN -0.220 nan 8.300 nan 0.000 0.552 21 D N 5.446 125.614 120.400 -0.386 0.000 2.473 21 D HA 0.378 5.018 4.640 0.000 0.000 0.226 21 D C 0.842 176.722 176.300 -0.701 0.000 1.089 21 D CA 0.069 53.825 54.000 -0.407 0.000 0.883 21 D CB 1.271 41.979 40.800 -0.154 0.000 1.029 21 D HN 0.630 nan 8.370 nan 0.000 0.517 22 A N 4.689 126.993 122.820 -0.859 0.000 1.948 22 A HA -0.233 4.087 4.320 0.000 0.000 0.220 22 A C 1.904 179.338 177.584 -0.250 0.000 1.177 22 A CA 1.333 53.007 52.037 -0.605 0.000 0.636 22 A CB -0.334 18.552 19.000 -0.190 0.000 0.815 22 A HN 0.622 nan 8.150 nan 0.000 0.449 23 K N -0.463 119.806 120.400 -0.219 0.000 2.280 23 K HA -0.042 4.278 4.320 0.000 0.000 0.202 23 K C 1.883 178.324 176.600 -0.265 0.000 1.047 23 K CA 0.944 57.125 56.287 -0.176 0.000 0.942 23 K CB -0.244 32.167 32.500 -0.148 0.000 0.739 23 K HN 0.488 nan 8.250 nan 0.000 0.457 24 A N 0.043 122.631 122.820 -0.386 0.000 2.178 24 A HA 0.020 4.340 4.320 0.000 0.000 0.211 24 A C -0.141 176.852 177.584 -0.985 0.000 1.157 24 A CA 0.078 51.658 52.037 -0.760 0.000 0.780 24 A CB -0.027 18.492 19.000 -0.801 0.000 0.828 24 A HN 0.256 nan 8.150 nan 0.000 0.476 25 W N -0.421 120.740 121.300 -0.231 0.000 2.819 25 W HA 0.671 5.331 4.660 0.000 0.000 0.337 25 W C -0.113 176.434 176.519 0.047 0.000 1.077 25 W CA -0.760 56.541 57.345 -0.073 0.000 1.226 25 W CB 1.212 30.637 29.460 -0.058 0.000 1.419 25 W HN -0.152 nan 8.180 nan 0.000 0.502 26 R N 2.200 122.926 120.500 0.378 0.000 2.750 26 R HA 0.546 4.886 4.340 0.000 0.000 0.281 26 R C -0.678 175.792 176.300 0.284 0.000 0.972 26 R CA -1.342 54.929 56.100 0.285 0.000 0.912 26 R CB 1.805 32.175 30.300 0.117 0.000 1.187 26 R HN 0.513 nan 8.270 nan 0.000 0.464 27 L N 1.226 122.540 121.223 0.151 0.000 2.483 27 L HA 0.122 4.462 4.340 0.000 0.000 0.275 27 L C 0.252 177.055 176.870 -0.112 0.000 1.220 27 L CA -0.168 54.612 54.840 -0.099 0.000 0.833 27 L CB 0.383 42.396 42.059 -0.076 0.000 1.102 27 L HN 0.157 nan 8.230 nan 0.000 0.490 28 V N 1.205 120.972 119.914 -0.244 0.000 2.465 28 V HA 0.095 4.215 4.120 0.000 0.000 0.279 28 V C -0.423 175.643 176.094 -0.047 0.000 1.045 28 V CA -0.826 61.330 62.300 -0.240 0.000 0.938 28 V CB 1.424 32.831 31.823 -0.694 0.000 0.986 28 V HN 0.653 nan 8.190 nan 0.000 0.467 29 D N 3.580 123.964 120.400 -0.026 0.000 2.493 29 D HA 0.412 5.052 4.640 0.000 0.000 0.240 29 D C 1.099 177.354 176.300 -0.076 0.000 1.142 29 D CA 1.601 55.588 54.000 -0.021 0.000 0.872 29 D CB 0.624 41.421 40.800 -0.006 0.000 1.173 29 D HN 0.970 nan 8.370 nan 0.000 0.467 30 G N 1.005 109.718 108.800 -0.145 0.000 2.179 30 G HA2 -0.261 3.699 3.960 0.000 0.000 0.220 30 G HA3 -0.261 3.699 3.960 0.000 0.000 0.220 30 G C 0.345 174.881 174.900 -0.608 0.000 0.990 30 G CA -0.555 44.328 45.100 -0.361 0.000 0.646 30 G HN 0.428 nan 8.290 nan 0.000 0.517 31 F N 1.295 121.221 119.950 -0.040 0.000 2.835 31 F HA 0.315 4.842 4.527 0.000 0.000 0.342 31 F C 1.146 176.930 175.800 -0.026 0.000 1.202 31 F CA -0.486 57.500 58.000 -0.022 0.000 1.240 31 F CB 0.740 39.739 39.000 -0.002 0.000 1.005 31 F HN 0.021 nan 8.300 nan 0.000 0.507 32 D N 0.427 120.867 120.400 0.067 0.000 2.317 32 D HA -0.120 4.520 4.640 0.000 0.000 0.211 32 D C 1.502 177.835 176.300 0.055 0.000 0.966 32 D CA 1.003 55.031 54.000 0.047 0.000 0.876 32 D CB 0.023 40.832 40.800 0.016 0.000 0.927 32 D HN 0.469 nan 8.370 nan 0.000 0.519 33 D N 0.567 121.007 120.400 0.067 0.000 2.349 33 D HA -0.074 4.566 4.640 0.000 0.000 0.224 33 D C 0.877 177.246 176.300 0.115 0.000 1.029 33 D CA -0.091 53.955 54.000 0.077 0.000 0.879 33 D CB -0.137 40.702 40.800 0.065 0.000 0.906 33 D HN 0.184 nan 8.370 nan 0.000 0.528 34 L N 1.588 122.886 121.223 0.125 0.000 2.462 34 L HA 0.076 4.416 4.340 0.000 0.000 0.272 34 L C 1.800 178.726 176.870 0.093 0.000 1.166 34 L CA 0.248 55.154 54.840 0.110 0.000 0.880 34 L CB 1.014 43.117 42.059 0.072 0.000 1.142 34 L HN 0.080 nan 8.230 nan 0.000 0.473 35 T N -3.217 111.421 114.554 0.140 0.000 3.026 35 T HA 0.057 4.407 4.350 0.000 0.000 0.245 35 T C 0.899 175.655 174.700 0.093 0.000 1.004 35 T CA -0.032 62.141 62.100 0.121 0.000 1.069 35 T CB 0.190 69.148 68.868 0.150 0.000 1.005 35 T HN 0.446 nan 8.240 nan 0.000 0.472 36 D N 0.714 121.174 120.400 0.100 0.000 2.349 36 D HA 0.335 4.975 4.640 0.000 0.000 0.214 36 D C -0.056 176.248 176.300 0.007 0.000 1.063 36 D CA 0.120 54.163 54.000 0.072 0.000 0.847 36 D CB 0.527 41.391 40.800 0.107 0.000 0.933 36 D HN 0.345 nan 8.370 nan 0.000 0.513 37 I N 0.410 120.944 120.570 -0.061 0.000 2.802 37 I HA 0.204 4.374 4.170 0.000 0.000 0.298 37 I C -0.066 175.973 176.117 -0.129 0.000 1.176 37 I CA -0.740 60.466 61.300 -0.157 0.000 1.025 37 I CB 1.944 39.791 38.000 -0.256 0.000 1.243 37 I HN -0.222 nan 8.210 nan 0.000 0.424 38 T N 1.877 116.344 114.554 -0.145 0.000 2.912 38 T HA 0.676 5.026 4.350 0.000 0.000 0.288 38 T C -1.263 173.373 174.700 -0.106 0.000 1.030 38 T CA -0.657 61.370 62.100 -0.121 0.000 1.020 38 T CB 2.393 71.219 68.868 -0.069 0.000 1.056 38 T HN 0.386 nan 8.240 nan 0.000 0.480 39 Y N 1.800 121.881 120.300 -0.364 0.000 2.315 39 Y HA 0.504 5.054 4.550 0.000 0.000 0.324 39 Y C -1.445 174.213 175.900 -0.404 0.000 1.062 39 Y CA -1.550 56.331 58.100 -0.364 0.000 1.159 39 Y CB 0.761 38.922 38.460 -0.498 0.000 1.145 39 Y HN 0.970 nan 8.280 nan 0.000 0.442 40 H N 2.883 121.937 119.070 -0.028 0.000 2.679 40 H HA 0.746 5.302 4.556 0.000 0.000 0.367 40 H C -0.885 174.509 175.328 0.110 0.000 1.162 40 H CA -1.031 55.023 56.048 0.011 0.000 1.181 40 H CB 1.689 31.524 29.762 0.121 0.000 1.693 40 H HN 0.475 nan 8.280 nan 0.000 0.538 41 R N 0.950 121.642 120.500 0.318 0.000 2.514 41 R HA 0.237 4.577 4.340 0.000 0.000 0.301 41 R C -0.947 175.638 176.300 0.475 0.000 0.962 41 R CA -0.632 55.673 56.100 0.341 0.000 0.882 41 R CB 0.507 30.873 30.300 0.108 0.000 1.143 41 R HN 0.752 nan 8.270 nan 0.000 0.452 42 H N 3.661 122.884 119.070 0.255 0.000 2.790 42 H HA 0.016 4.572 4.556 0.000 0.000 0.358 42 H C 1.083 176.330 175.328 -0.135 0.000 1.103 42 H CA 0.947 56.843 56.048 -0.253 0.000 1.426 42 H CB 1.319 30.801 29.762 -0.467 0.000 1.424 42 H HN 0.569 nan 8.280 nan 0.000 0.599 43 V N 1.439 120.977 119.914 -0.626 0.000 2.469 43 V HA -0.192 3.928 4.120 0.000 0.000 0.251 43 V C 0.693 176.729 176.094 -0.097 0.000 1.064 43 V CA 2.154 64.265 62.300 -0.314 0.000 1.066 43 V CB -0.136 31.469 31.823 -0.364 0.000 0.667 43 V HN 0.647 nan 8.190 nan 0.000 0.461 44 D N -1.320 119.142 120.400 0.104 0.000 2.626 44 D HA 0.164 4.804 4.640 0.000 0.000 0.274 44 D C 0.299 176.680 176.300 0.136 0.000 1.045 44 D CA 0.286 54.366 54.000 0.133 0.000 0.925 44 D CB -0.124 40.737 40.800 0.101 0.000 1.260 44 D HN 0.459 nan 8.370 nan 0.000 0.490 45 D N 0.636 121.144 120.400 0.180 0.000 2.283 45 D HA 0.410 5.050 4.640 0.000 0.000 0.248 45 D C 0.259 176.570 176.300 0.018 0.000 1.072 45 D CA -0.314 53.653 54.000 -0.056 0.000 0.929 45 D CB 1.158 41.739 40.800 -0.366 0.000 1.182 45 D HN -0.030 nan 8.370 nan 0.000 0.433 46 A N 1.524 124.352 122.820 0.014 0.000 3.004 46 A HA 0.323 4.643 4.320 0.000 0.000 0.252 46 A C -0.072 177.559 177.584 0.079 0.000 1.802 46 A CA 0.079 52.147 52.037 0.052 0.000 1.424 46 A CB -0.747 18.274 19.000 0.036 0.000 1.005 46 A HN 0.349 nan 8.150 nan 0.000 0.631 47 T N 0.003 114.632 114.554 0.126 0.000 2.952 47 T HA 0.543 4.893 4.350 0.000 0.000 0.305 47 T C -0.308 174.619 174.700 0.379 0.000 1.064 47 T CA -0.335 61.886 62.100 0.202 0.000 1.008 47 T CB 1.678 70.632 68.868 0.144 0.000 1.078 47 T HN 0.769 nan 8.240 nan 0.000 0.459 48 V N 0.651 120.788 119.914 0.372 0.000 2.919 48 V HA 0.814 4.934 4.120 0.000 0.000 0.316 48 V C -0.472 175.776 176.094 0.257 0.000 1.077 48 V CA -1.357 61.192 62.300 0.414 0.000 0.977 48 V CB 2.032 34.092 31.823 0.394 0.000 1.039 48 V HN 0.879 nan 8.190 nan 0.000 0.441 49 R N 1.693 122.218 120.500 0.041 0.000 2.360 49 R HA 0.759 5.099 4.340 0.000 0.000 0.318 49 R C -1.896 174.353 176.300 -0.086 0.000 0.950 49 R CA -0.413 55.521 56.100 -0.276 0.000 0.837 49 R CB 1.854 31.538 30.300 -1.026 0.000 1.165 49 R HN 0.774 nan 8.270 nan 0.000 0.458 50 V N 3.247 123.094 119.914 -0.112 0.000 2.448 50 V HA 0.791 4.911 4.120 0.000 0.000 0.295 50 V C -0.515 175.454 176.094 -0.208 0.000 1.025 50 V CA -0.713 61.474 62.300 -0.188 0.000 0.859 50 V CB 1.497 33.148 31.823 -0.286 0.000 0.988 50 V HN 0.910 nan 8.190 nan 0.000 0.431 51 A N 4.034 126.704 122.820 -0.250 0.000 2.488 51 A HA 0.821 5.141 4.320 0.000 0.000 0.298 51 A C -0.957 176.478 177.584 -0.248 0.000 1.044 51 A CA -0.548 51.372 52.037 -0.195 0.000 0.693 51 A CB 0.910 19.833 19.000 -0.128 0.000 1.272 51 A HN 0.588 nan 8.150 nan 0.000 0.402 52 F N 1.531 121.416 119.950 -0.108 0.000 2.572 52 F HA 0.156 4.683 4.527 0.000 0.000 0.370 52 F C 1.313 177.055 175.800 -0.096 0.000 1.103 52 F CA 1.024 58.951 58.000 -0.121 0.000 1.286 52 F CB 0.763 39.654 39.000 -0.181 0.000 1.105 52 F HN 0.713 nan 8.300 nan 0.000 0.583 53 N N 2.584 121.345 118.700 0.103 0.000 2.553 53 N HA 0.227 4.967 4.740 0.000 0.000 0.298 53 N C -0.937 174.591 175.510 0.030 0.000 1.596 53 N CA -0.288 52.778 53.050 0.027 0.000 0.910 53 N CB 0.196 38.675 38.487 -0.013 0.000 1.336 53 N HN 0.440 nan 8.380 nan 0.000 0.497 54 R N 0.424 120.946 120.500 0.038 0.000 2.886 54 R HA 0.272 4.612 4.340 0.000 0.000 0.306 54 R C -1.938 174.339 176.300 -0.038 0.000 1.300 54 R CA -1.222 54.878 56.100 0.000 0.000 1.441 54 R CB 1.040 31.346 30.300 0.010 0.000 1.328 54 R HN 0.191 nan 8.270 nan 0.000 0.629 55 P HA -0.146 nan 4.420 nan 0.000 0.222 55 P C 0.181 177.425 177.300 -0.094 0.000 1.147 55 P CA 1.147 64.202 63.100 -0.074 0.000 0.790 55 P CB 0.465 32.104 31.700 -0.101 0.000 0.780 56 E N 0.448 120.598 120.200 -0.083 0.000 2.204 56 E HA -0.087 4.263 4.350 0.000 0.000 0.195 56 E C 1.343 177.889 176.600 -0.089 0.000 0.990 56 E CA 0.966 57.315 56.400 -0.084 0.000 0.821 56 E CB -1.107 28.552 29.700 -0.067 0.000 0.750 56 E HN 0.251 nan 8.360 nan 0.000 0.477 57 V N -1.752 118.107 119.914 -0.093 0.000 2.940 57 V HA 0.434 4.554 4.120 0.000 0.000 0.366 57 V C 0.129 176.136 176.094 -0.145 0.000 1.353 57 V CA -0.694 61.538 62.300 -0.115 0.000 1.232 57 V CB -0.698 31.061 31.823 -0.106 0.000 1.278 57 V HN 0.096 nan 8.190 nan 0.000 0.546 58 R N 1.726 122.149 120.500 -0.128 0.000 3.641 58 R HA -0.218 4.122 4.340 0.000 0.000 0.286 58 R C 0.662 176.863 176.300 -0.165 0.000 1.153 58 R CA 0.868 56.894 56.100 -0.124 0.000 0.775 58 R CB -2.185 28.009 30.300 -0.177 0.000 1.215 58 R HN 0.732 nan 8.270 nan 0.000 0.474 59 N N -2.911 115.692 118.700 -0.162 0.000 2.725 59 N HA -0.224 4.516 4.740 0.000 0.000 0.249 59 N C -0.229 175.020 175.510 -0.434 0.000 1.103 59 N CA 1.340 54.252 53.050 -0.231 0.000 0.707 59 N CB -1.123 37.238 38.487 -0.209 0.000 1.043 59 N HN 0.619 nan 8.380 nan 0.000 0.553 60 A N 0.322 122.933 122.820 -0.347 0.000 2.445 60 A HA 0.410 4.731 4.320 0.000 0.000 0.242 60 A C 0.407 177.803 177.584 -0.313 0.000 1.075 60 A CA -0.116 51.655 52.037 -0.444 0.000 0.777 60 A CB -0.044 18.753 19.000 -0.339 0.000 1.013 60 A HN 0.314 nan 8.150 nan 0.000 0.493 61 F N 1.023 120.841 119.950 -0.221 0.000 2.415 61 F HA 0.699 5.226 4.527 0.000 0.000 0.348 61 F C 0.408 176.191 175.800 -0.029 0.000 1.119 61 F CA -1.339 56.615 58.000 -0.076 0.000 1.069 61 F CB 0.810 39.810 39.000 0.001 0.000 1.124 61 F HN 0.752 nan 8.300 nan 0.000 0.472 62 R N 2.999 123.650 120.500 0.252 0.000 2.691 62 R HA 0.614 4.954 4.340 0.000 0.000 0.259 62 R C -2.452 173.975 176.300 0.211 0.000 1.048 62 R CA -1.782 54.433 56.100 0.192 0.000 1.086 62 R CB 0.297 30.671 30.300 0.123 0.000 1.166 62 R HN 0.274 nan 8.270 nan 0.000 0.526 63 P HA -0.216 nan 4.420 nan 0.000 0.216 63 P C 0.846 178.229 177.300 0.138 0.000 1.150 63 P CA 1.558 64.748 63.100 0.149 0.000 0.843 63 P CB -0.111 31.671 31.700 0.137 0.000 0.787 64 H N -0.838 118.277 119.070 0.075 0.000 2.421 64 H HA -0.080 4.477 4.556 0.000 0.000 0.298 64 H C 1.480 176.836 175.328 0.047 0.000 1.087 64 H CA 2.166 58.249 56.048 0.059 0.000 1.330 64 H CB -0.734 29.057 29.762 0.048 0.000 1.388 64 H HN -0.031 nan 8.280 nan 0.000 0.526 65 T N -0.252 114.283 114.554 -0.032 0.000 2.746 65 T HA -0.137 4.213 4.350 0.000 0.000 0.267 65 T C 2.233 176.854 174.700 -0.132 0.000 1.039 65 T CA 1.459 63.533 62.100 -0.043 0.000 1.142 65 T CB -0.544 68.450 68.868 0.211 0.000 0.866 65 T HN 0.165 nan 8.240 nan 0.000 0.444 66 V N 2.176 122.003 119.914 -0.145 0.000 2.295 66 V HA -0.190 3.931 4.120 0.000 0.000 0.246 66 V C 2.473 178.314 176.094 -0.423 0.000 1.049 66 V CA 1.668 63.759 62.300 -0.348 0.000 1.024 66 V CB -0.652 30.909 31.823 -0.437 0.000 0.648 66 V HN 0.411 nan 8.190 nan 0.000 0.447 67 D N 0.120 120.347 120.400 -0.287 0.000 2.126 67 D HA -0.221 4.419 4.640 0.000 0.000 0.190 67 D C 2.238 178.469 176.300 -0.116 0.000 1.001 67 D CA 1.867 55.804 54.000 -0.105 0.000 0.841 67 D CB -0.155 40.642 40.800 -0.006 0.000 0.949 67 D HN 0.591 nan 8.370 nan 0.000 0.446 68 E N -0.112 119.946 120.200 -0.236 0.000 2.072 68 E HA -0.145 4.205 4.350 0.000 0.000 0.191 68 E C 2.180 178.638 176.600 -0.237 0.000 0.985 68 E CA 0.166 56.438 56.400 -0.213 0.000 0.801 68 E CB -0.091 29.435 29.700 -0.290 0.000 0.750 68 E HN 0.100 nan 8.360 nan 0.000 0.452 69 L N 0.551 121.605 121.223 -0.282 0.000 2.012 69 L HA -0.218 4.123 4.340 0.000 0.000 0.210 69 L C 2.201 178.895 176.870 -0.294 0.000 1.073 69 L CA 1.746 56.376 54.840 -0.351 0.000 0.748 69 L CB -0.830 41.005 42.059 -0.374 0.000 0.891 69 L HN 0.122 nan 8.230 nan 0.000 0.431 70 Y N 0.404 120.518 120.300 -0.309 0.000 2.053 70 Y HA -0.357 4.193 4.550 0.000 0.000 0.277 70 Y C 2.801 178.616 175.900 -0.142 0.000 1.159 70 Y CA 2.339 60.312 58.100 -0.213 0.000 1.125 70 Y CB -0.177 38.180 38.460 -0.172 0.000 0.969 70 Y HN 0.147 nan 8.280 nan 0.000 0.492 71 R N -0.884 119.684 120.500 0.114 0.000 2.103 71 R HA -0.197 4.143 4.340 0.000 0.000 0.242 71 R C 2.164 178.423 176.300 -0.069 0.000 1.142 71 R CA 1.817 57.992 56.100 0.124 0.000 0.960 71 R CB -0.820 29.599 30.300 0.197 0.000 0.858 71 R HN 0.286 nan 8.270 nan 0.000 0.439 72 V N 1.275 120.980 119.914 -0.349 0.000 2.323 72 V HA -0.197 3.923 4.120 0.000 0.000 0.244 72 V C 2.278 177.965 176.094 -0.678 0.000 1.041 72 V CA 1.558 63.378 62.300 -0.801 0.000 1.025 72 V CB -0.329 30.866 31.823 -1.047 0.000 0.656 72 V HN 0.248 nan 8.190 nan 0.000 0.451 73 L N -0.113 120.806 121.223 -0.507 0.000 2.046 73 L HA -0.200 4.140 4.340 0.000 0.000 0.208 73 L C 2.358 179.053 176.870 -0.291 0.000 1.077 73 L CA 1.858 56.461 54.840 -0.396 0.000 0.747 73 L CB -0.648 41.178 42.059 -0.387 0.000 0.896 73 L HN 0.358 nan 8.230 nan 0.000 0.432 74 D N -0.887 119.323 120.400 -0.317 0.000 2.097 74 D HA -0.261 4.379 4.640 0.000 0.000 0.195 74 D C 2.182 178.468 176.300 -0.023 0.000 0.989 74 D CA 1.175 55.058 54.000 -0.194 0.000 0.827 74 D CB -0.064 40.641 40.800 -0.159 0.000 0.966 74 D HN 0.284 nan 8.370 nan 0.000 0.456 75 H N 0.186 119.236 119.070 -0.033 0.000 2.352 75 H HA -0.108 4.448 4.556 0.000 0.000 0.299 75 H C 1.753 177.144 175.328 0.106 0.000 1.097 75 H CA 1.966 58.084 56.048 0.117 0.000 1.311 75 H CB -0.239 29.711 29.762 0.313 0.000 1.377 75 H HN 0.179 nan 8.280 nan 0.000 0.504 76 A N 1.375 124.321 122.820 0.210 0.000 1.930 76 A HA -0.154 4.166 4.320 0.000 0.000 0.217 76 A C 2.642 180.268 177.584 0.070 0.000 1.175 76 A CA 1.425 53.583 52.037 0.202 0.000 0.627 76 A CB -0.665 18.389 19.000 0.091 0.000 0.815 76 A HN 0.511 nan 8.150 nan 0.000 0.443 77 R N -0.679 119.821 120.500 0.001 0.000 2.091 77 R HA -0.084 4.256 4.340 0.000 0.000 0.238 77 R C 1.672 177.972 176.300 0.000 0.000 1.136 77 R CA 2.096 58.193 56.100 -0.005 0.000 0.959 77 R CB -0.280 30.002 30.300 -0.031 0.000 0.856 77 R HN 0.512 nan 8.270 nan 0.000 0.437 78 M N 0.431 120.014 119.600 -0.029 0.000 2.495 78 M HA 0.107 4.587 4.480 0.000 0.000 0.237 78 M C -0.192 176.064 176.300 -0.072 0.000 1.131 78 M CA 0.053 55.323 55.300 -0.050 0.000 1.032 78 M CB 0.949 33.507 32.600 -0.071 0.000 1.513 78 M HN -0.059 nan 8.290 nan 0.000 0.488 79 S N 2.028 117.699 115.700 -0.049 0.000 2.416 79 S HA 0.183 4.653 4.470 0.000 0.000 0.287 79 S C -1.767 172.848 174.600 0.025 0.000 1.139 79 S CA -1.064 57.130 58.200 -0.010 0.000 1.058 79 S CB 0.556 63.806 63.200 0.083 0.000 0.967 79 S HN 0.091 nan 8.310 nan 0.000 0.495 80 P HA -0.030 nan 4.420 nan 0.000 0.233 80 P C 0.594 177.911 177.300 0.029 0.000 1.167 80 P CA 0.674 63.785 63.100 0.018 0.000 0.770 80 P CB 0.045 31.751 31.700 0.011 0.000 0.837 81 D N -1.525 118.901 120.400 0.042 0.000 2.368 81 D HA 0.039 4.679 4.640 0.000 0.000 0.218 81 D C -0.079 176.259 176.300 0.063 0.000 1.112 81 D CA -0.162 53.866 54.000 0.047 0.000 0.834 81 D CB -0.175 40.653 40.800 0.047 0.000 0.953 81 D HN -0.038 nan 8.370 nan 0.000 0.505 82 V N 0.905 120.863 119.914 0.074 0.000 2.370 82 V HA 0.562 4.682 4.120 0.000 0.000 0.283 82 V C 1.314 177.448 176.094 0.067 0.000 1.023 82 V CA -0.300 62.056 62.300 0.093 0.000 0.857 82 V CB 1.557 33.461 31.823 0.135 0.000 0.985 82 V HN 0.256 nan 8.190 nan 0.000 0.443 83 G N 3.879 112.715 108.800 0.060 0.000 2.608 83 G HA2 0.272 4.232 3.960 0.000 0.000 0.210 83 G HA3 0.272 4.232 3.960 0.000 0.000 0.210 83 G C 0.212 175.138 174.900 0.044 0.000 1.139 83 G CA 0.305 45.429 45.100 0.040 0.000 0.812 83 G HN 0.514 nan 8.290 nan 0.000 0.529 84 V N 0.638 120.592 119.914 0.067 0.000 2.841 84 V HA 0.515 4.635 4.120 0.000 0.000 0.310 84 V C -0.855 175.296 176.094 0.096 0.000 1.090 84 V CA -0.837 61.507 62.300 0.073 0.000 0.930 84 V CB 2.277 34.148 31.823 0.081 0.000 1.014 84 V HN -0.078 nan 8.190 nan 0.000 0.425 85 V N 4.974 124.930 119.914 0.069 0.000 2.459 85 V HA 0.494 4.614 4.120 0.000 0.000 0.295 85 V C -0.675 175.451 176.094 0.054 0.000 1.029 85 V CA -0.607 61.730 62.300 0.062 0.000 0.874 85 V CB 1.634 33.461 31.823 0.007 0.000 0.985 85 V HN 0.564 nan 8.190 nan 0.000 0.438 86 L N 5.576 126.837 121.223 0.064 0.000 2.276 86 L HA 0.544 4.884 4.340 0.000 0.000 0.286 86 L C -0.497 176.371 176.870 -0.004 0.000 1.024 86 L CA -0.117 54.747 54.840 0.041 0.000 0.826 86 L CB 1.192 43.301 42.059 0.084 0.000 1.211 86 L HN 0.572 nan 8.230 nan 0.000 0.422 87 L N 3.896 125.123 121.223 0.008 0.000 2.296 87 L HA 0.810 5.150 4.340 0.000 0.000 0.286 87 L C 0.009 176.977 176.870 0.163 0.000 1.023 87 L CA 0.609 55.480 54.840 0.051 0.000 0.812 87 L CB 1.694 43.798 42.059 0.076 0.000 1.223 87 L HN 0.680 nan 8.230 nan 0.000 0.421 88 T N 2.327 117.035 114.554 0.256 0.000 2.648 88 T HA 0.796 5.146 4.350 0.000 0.000 0.304 88 T C -1.060 173.887 174.700 0.411 0.000 1.312 88 T CA -0.154 62.176 62.100 0.384 0.000 1.023 88 T CB 1.225 70.171 68.868 0.131 0.000 1.612 88 T HN 0.823 nan 8.240 nan 0.000 0.487 89 G N 1.513 110.534 108.800 0.368 0.000 2.617 89 G HA2 0.571 4.531 3.960 0.000 0.000 0.306 89 G HA3 0.571 4.531 3.960 0.000 0.000 0.306 89 G C -1.081 173.925 174.900 0.177 0.000 1.360 89 G CA -0.586 44.666 45.100 0.253 0.000 0.983 89 G HN 0.632 nan 8.290 nan 0.000 0.496 90 N N -0.235 118.521 118.700 0.094 0.000 2.503 90 N HA 0.710 5.450 4.740 0.000 0.000 0.267 90 N C 0.533 176.105 175.510 0.103 0.000 1.214 90 N CA 0.526 53.607 53.050 0.052 0.000 0.959 90 N CB 1.854 40.304 38.487 -0.063 0.000 1.142 90 N HN 0.935 nan 8.380 nan 0.000 0.455 91 G N -0.168 108.698 108.800 0.109 0.000 2.489 91 G HA2 0.398 4.358 3.960 0.000 0.000 0.305 91 G HA3 0.398 4.358 3.960 0.000 0.000 0.305 91 G C -3.075 171.515 174.900 -0.517 0.000 1.311 91 G CA -0.546 44.428 45.100 -0.210 0.000 0.813 91 G HN 0.370 nan 8.290 nan 0.000 0.480 92 P HA 0.421 nan 4.420 nan 0.000 0.297 92 P C 0.021 176.976 177.300 -0.576 0.000 1.307 92 P CA -0.285 62.033 63.100 -1.303 0.000 0.773 92 P CB 1.134 31.822 31.700 -1.687 0.000 1.265 93 S N 0.055 115.488 115.700 -0.445 0.000 2.516 93 S HA 0.137 4.607 4.470 0.000 0.000 0.282 93 S C -1.542 172.924 174.600 -0.222 0.000 1.286 93 S CA -0.971 57.077 58.200 -0.253 0.000 1.066 93 S CB -0.534 62.557 63.200 -0.183 0.000 0.884 93 S HN 0.182 nan 8.310 nan 0.000 0.491 94 P HA 0.038 nan 4.420 nan 0.000 0.223 94 P C 0.864 178.104 177.300 -0.100 0.000 1.151 94 P CA 0.792 63.818 63.100 -0.123 0.000 0.787 94 P CB 0.206 31.850 31.700 -0.092 0.000 0.788 95 K N -0.214 120.127 120.400 -0.098 0.000 2.044 95 K HA -0.094 4.226 4.320 0.000 0.000 0.204 95 K C 1.153 177.706 176.600 -0.078 0.000 1.049 95 K CA 1.749 57.989 56.287 -0.079 0.000 0.945 95 K CB -0.056 32.399 32.500 -0.074 0.000 0.724 95 K HN 0.191 nan 8.250 nan 0.000 0.440 96 D N -2.989 117.354 120.400 -0.095 0.000 2.525 96 D HA 0.120 4.760 4.640 0.000 0.000 0.231 96 D C 0.837 177.077 176.300 -0.100 0.000 1.216 96 D CA 0.530 54.482 54.000 -0.079 0.000 0.813 96 D CB 0.625 41.390 40.800 -0.057 0.000 1.108 96 D HN 0.215 nan 8.370 nan 0.000 0.524 97 G N -0.105 108.593 108.800 -0.171 0.000 2.184 97 G HA2 -0.163 3.797 3.960 0.000 0.000 0.264 97 G HA3 -0.163 3.797 3.960 0.000 0.000 0.264 97 G C 0.724 175.418 174.900 -0.343 0.000 0.975 97 G CA 0.141 45.090 45.100 -0.250 0.000 0.642 97 G HN 0.818 nan 8.290 nan 0.000 0.536 98 G N -0.802 107.868 108.800 -0.216 0.000 2.483 98 G HA2 0.420 4.380 3.960 0.000 0.000 0.248 98 G HA3 0.420 4.380 3.960 0.000 0.000 0.248 98 G C -0.163 174.624 174.900 -0.188 0.000 1.248 98 G CA -0.361 44.678 45.100 -0.102 0.000 0.838 98 G HN 0.338 nan 8.290 nan 0.000 0.566 99 W N 0.341 121.608 121.300 -0.054 0.000 2.551 99 W HA 0.620 5.280 4.660 0.000 0.000 0.330 99 W C 0.152 176.741 176.519 0.117 0.000 1.063 99 W CA -0.352 56.964 57.345 -0.049 0.000 1.222 99 W CB 2.274 31.600 29.460 -0.224 0.000 1.349 99 W HN 0.741 nan 8.180 nan 0.000 0.536 100 A N 3.019 126.064 122.820 0.376 0.000 2.488 100 A HA 0.501 4.821 4.320 0.000 0.000 0.298 100 A C -0.637 177.100 177.584 0.254 0.000 1.044 100 A CA -0.625 51.590 52.037 0.298 0.000 0.693 100 A CB 0.794 19.898 19.000 0.174 0.000 1.272 100 A HN 0.709 nan 8.150 nan 0.000 0.402 101 F N 2.047 122.057 119.950 0.100 0.000 2.094 101 F HA 0.365 4.893 4.527 0.000 0.000 0.291 101 F C 0.664 176.483 175.800 0.033 0.000 1.109 101 F CA 0.658 58.705 58.000 0.079 0.000 1.221 101 F CB 0.055 39.061 39.000 0.009 0.000 1.014 101 F HN 1.009 nan 8.300 nan 0.000 0.473 102 C N 0.939 119.971 119.300 -0.447 0.000 3.259 102 C HA 0.400 4.860 4.460 0.000 0.000 0.431 102 C C 0.361 175.141 174.990 -0.351 0.000 0.967 102 C CA -0.209 58.362 59.018 -0.746 0.000 1.175 102 C CB 0.148 26.980 27.740 -1.514 0.000 1.566 102 C HN 0.577 nan 8.230 nan 0.000 0.615 103 S N 3.626 119.100 115.700 -0.377 0.000 2.572 103 S HA 0.600 5.070 4.470 0.000 0.000 0.228 103 S C 1.005 175.391 174.600 -0.357 0.000 0.963 103 S CA 0.922 58.962 58.200 -0.268 0.000 0.939 103 S CB 0.023 63.061 63.200 -0.270 0.000 0.804 103 S HN 2.723 nan 8.310 nan 0.000 0.480 104 G N 0.763 109.240 108.800 -0.537 0.000 2.568 104 G HA2 0.127 4.088 3.960 0.000 0.000 0.222 104 G HA3 0.127 4.088 3.960 0.000 0.000 0.222 104 G C 0.099 174.156 174.900 -1.405 0.000 1.321 104 G CA -0.615 44.025 45.100 -0.767 0.000 0.893 104 G HN 1.164 nan 8.290 nan 0.000 0.569 105 G N -0.144 108.030 108.800 -1.044 0.000 2.365 105 G HA2 0.435 4.395 3.960 0.000 0.000 0.249 105 G HA3 0.435 4.395 3.960 0.000 0.000 0.249 105 G C 0.102 174.751 174.900 -0.418 0.000 1.288 105 G CA 0.760 45.420 45.100 -0.732 0.000 0.887 105 G HN 0.728 nan 8.290 nan 0.000 0.524 106 D N 1.307 121.534 120.400 -0.287 0.000 2.472 106 D HA 0.046 4.686 4.640 0.000 0.000 0.248 106 D C 0.544 176.780 176.300 -0.106 0.000 1.174 106 D CA 0.824 54.726 54.000 -0.163 0.000 0.883 106 D CB 0.709 41.467 40.800 -0.071 0.000 1.149 106 D HN 0.384 nan 8.370 nan 0.000 0.488 135 H N 0.263 119.309 119.070 -0.040 0.000 2.421 135 H HA -0.009 4.547 4.556 0.000 0.000 0.298 135 H C 1.962 177.243 175.328 -0.079 0.000 1.087 135 H CA 2.107 58.111 56.048 -0.072 0.000 1.330 135 H CB 0.290 30.002 29.762 -0.082 0.000 1.388 135 H HN 0.312 nan 8.280 nan 0.000 0.526 136 I N 0.355 120.902 120.570 -0.037 0.000 2.361 136 I HA -0.215 3.955 4.170 0.000 0.000 0.251 136 I C 2.123 178.215 176.117 -0.042 0.000 1.133 136 I CA 0.884 62.086 61.300 -0.163 0.000 1.413 136 I CB -0.371 37.451 38.000 -0.297 0.000 1.073 136 I HN 0.221 nan 8.210 nan 0.000 0.424 137 L N -0.213 121.026 121.223 0.027 0.000 2.131 137 L HA -0.190 4.150 4.340 0.000 0.000 0.210 137 L C 2.329 179.223 176.870 0.039 0.000 1.092 137 L CA 1.285 56.154 54.840 0.049 0.000 0.759 137 L CB -0.887 41.215 42.059 0.072 0.000 0.903 137 L HN 0.296 nan 8.230 nan 0.000 0.435 138 E N -0.099 120.153 120.200 0.086 0.000 2.106 138 E HA -0.163 4.187 4.350 0.000 0.000 0.192 138 E C 2.329 179.022 176.600 0.155 0.000 0.984 138 E CA 1.137 57.629 56.400 0.154 0.000 0.806 138 E CB -0.108 29.728 29.700 0.227 0.000 0.750 138 E HN 0.297 nan 8.360 nan 0.000 0.458 139 V N 1.749 121.713 119.914 0.083 0.000 2.358 139 V HA -0.271 3.849 4.120 0.000 0.000 0.246 139 V C 2.326 178.334 176.094 -0.144 0.000 1.047 139 V CA 1.718 63.992 62.300 -0.042 0.000 1.035 139 V CB -0.544 31.206 31.823 -0.123 0.000 0.658 139 V HN 0.249 nan 8.190 nan 0.000 0.452 140 Q N -0.150 119.569 119.800 -0.135 0.000 2.045 140 Q HA -0.265 4.075 4.340 0.000 0.000 0.206 140 Q C 2.495 178.245 176.000 -0.417 0.000 0.991 140 Q CA 1.999 57.666 55.803 -0.226 0.000 0.851 140 Q CB -0.314 28.339 28.738 -0.142 0.000 0.911 140 Q HN 0.604 nan 8.270 nan 0.000 0.418 141 R N 0.400 120.649 120.500 -0.418 0.000 2.081 141 R HA -0.086 4.254 4.340 0.000 0.000 0.235 141 R C 2.431 178.248 176.300 -0.805 0.000 1.131 141 R CA 0.869 56.474 56.100 -0.825 0.000 0.960 141 R CB -0.513 29.426 30.300 -0.601 0.000 0.856 141 R HN 0.286 nan 8.270 nan 0.000 0.436 142 L N 0.891 121.893 121.223 -0.368 0.000 2.043 142 L HA -0.235 4.105 4.340 0.000 0.000 0.212 142 L C 2.301 179.019 176.870 -0.254 0.000 1.075 142 L CA 1.558 56.236 54.840 -0.271 0.000 0.752 142 L CB -0.185 41.660 42.059 -0.357 0.000 0.891 142 L HN 0.212 nan 8.230 nan 0.000 0.432 143 I N -1.008 119.394 120.570 -0.280 0.000 2.252 143 I HA -0.275 3.895 4.170 0.000 0.000 0.245 143 I C 2.665 178.663 176.117 -0.198 0.000 1.102 143 I CA 0.701 61.876 61.300 -0.208 0.000 1.385 143 I CB -0.233 37.653 38.000 -0.190 0.000 1.064 143 I HN 0.196 nan 8.210 nan 0.000 0.414 144 R N 1.240 121.521 120.500 -0.366 0.000 2.081 144 R HA -0.120 4.220 4.340 0.000 0.000 0.235 144 R C 1.837 178.175 176.300 0.064 0.000 1.131 144 R CA 1.899 57.807 56.100 -0.320 0.000 0.960 144 R CB -0.738 29.138 30.300 -0.706 0.000 0.856 144 R HN 0.372 nan 8.270 nan 0.000 0.436 145 F N 0.346 120.327 119.950 0.051 0.000 2.776 145 F HA 0.190 4.717 4.527 0.000 0.000 0.300 145 F C 0.937 176.911 175.800 0.290 0.000 1.116 145 F CA -0.745 57.355 58.000 0.166 0.000 1.375 145 F CB -0.168 38.855 39.000 0.038 0.000 1.109 145 F HN -0.018 nan 8.300 nan 0.000 0.585 146 M N 3.039 122.804 119.600 0.273 0.000 2.219 146 M HA 0.230 4.710 4.480 0.000 0.000 0.353 146 M C -2.242 174.158 176.300 0.167 0.000 1.304 146 M CA -1.651 53.766 55.300 0.196 0.000 1.115 146 M CB 0.336 32.966 32.600 0.049 0.000 1.664 146 M HN -0.273 nan 8.290 nan 0.000 0.459 147 P HA 0.145 nan 4.420 nan 0.000 0.261 147 P C -1.259 175.974 177.300 -0.111 0.000 1.650 147 P CA 0.456 63.503 63.100 -0.088 0.000 0.846 147 P CB -0.385 31.359 31.700 0.072 0.000 1.758 148 K N -0.940 119.416 120.400 -0.073 0.000 2.536 148 K HA 0.423 4.743 4.320 0.000 0.000 0.269 148 K C -0.863 175.717 176.600 -0.034 0.000 0.965 148 K CA -1.090 55.171 56.287 -0.042 0.000 0.860 148 K CB 2.396 34.894 32.500 -0.004 0.000 1.423 148 K HN -0.306 nan 8.250 nan 0.000 0.438 149 V N 2.196 122.103 119.914 -0.012 0.000 2.488 149 V HA 0.150 4.270 4.120 0.000 0.000 0.277 149 V C -0.228 175.876 176.094 0.016 0.000 1.046 149 V CA -0.616 61.688 62.300 0.006 0.000 0.986 149 V CB 0.975 32.815 31.823 0.028 0.000 0.989 149 V HN 0.403 nan 8.190 nan 0.000 0.475 150 V N 6.927 126.844 119.914 0.006 0.000 2.347 150 V HA 0.444 4.564 4.120 0.000 0.000 0.280 150 V C -0.011 176.090 176.094 0.011 0.000 1.021 150 V CA -0.324 61.977 62.300 0.002 0.000 0.847 150 V CB 1.336 33.144 31.823 -0.025 0.000 0.990 150 V HN 0.665 nan 8.190 nan 0.000 0.444 151 I N 4.576 125.158 120.570 0.019 0.000 2.330 151 I HA 0.314 4.484 4.170 0.000 0.000 0.289 151 I C 0.204 176.302 176.117 -0.032 0.000 1.001 151 I CA -0.193 61.109 61.300 0.004 0.000 1.193 151 I CB 1.320 39.335 38.000 0.025 0.000 1.345 151 I HN 0.606 nan 8.210 nan 0.000 0.461 152 C N 8.178 127.440 119.300 -0.063 0.000 2.499 152 C HA 0.443 4.903 4.460 0.000 0.000 0.386 152 C C 0.246 175.120 174.990 -0.193 0.000 1.293 152 C CA -0.512 58.420 59.018 -0.142 0.000 1.884 152 C CB -0.705 26.927 27.740 -0.181 0.000 2.509 152 C HN 0.659 nan 8.230 nan 0.000 0.566 153 L N 7.504 128.609 121.223 -0.198 0.000 2.283 153 L HA 0.372 4.712 4.340 0.000 0.000 0.281 153 L C -0.200 176.535 176.870 -0.224 0.000 1.033 153 L CA -0.438 54.292 54.840 -0.183 0.000 0.848 153 L CB 0.965 42.959 42.059 -0.108 0.000 1.226 153 L HN 0.398 nan 8.230 nan 0.000 0.429 154 V N 4.135 123.877 119.914 -0.286 0.000 2.372 154 V HA 0.055 4.175 4.120 0.000 0.000 0.261 154 V C 1.141 177.149 176.094 -0.144 0.000 1.055 154 V CA -0.320 61.791 62.300 -0.315 0.000 0.930 154 V CB 0.654 32.179 31.823 -0.496 0.000 1.031 154 V HN 0.848 nan 8.190 nan 0.000 0.479 155 N N 3.890 122.587 118.700 -0.005 0.000 2.236 155 N HA 0.204 4.944 4.740 0.000 0.000 0.196 155 N C 0.461 176.040 175.510 0.115 0.000 1.114 155 N CA 0.611 53.668 53.050 0.012 0.000 0.859 155 N CB 1.815 40.302 38.487 -0.000 0.000 0.982 155 N HN 0.629 nan 8.380 nan 0.000 0.493 156 G N -0.131 108.723 108.800 0.090 0.000 2.588 156 G HA2 0.276 4.236 3.960 0.000 0.000 0.281 156 G HA3 0.276 4.236 3.960 0.000 0.000 0.281 156 G C -1.897 172.969 174.900 -0.058 0.000 1.223 156 G CA -1.071 44.086 45.100 0.095 0.000 0.871 156 G HN 0.148 nan 8.290 nan 0.000 0.492 157 W N 1.071 122.394 121.300 0.037 0.000 2.343 157 W HA 0.428 5.089 4.660 0.000 0.000 0.337 157 W C 0.548 177.050 176.519 -0.027 0.000 1.320 157 W CA 1.181 58.507 57.345 -0.030 0.000 1.290 157 W CB 0.638 30.087 29.460 -0.018 0.000 1.206 157 W HN 0.659 nan 8.180 nan 0.000 0.565 158 A N 3.230 126.149 122.820 0.165 0.000 2.466 158 A HA 0.839 5.159 4.320 0.000 0.000 0.291 158 A C -0.844 176.922 177.584 0.304 0.000 1.234 158 A CA -0.455 51.721 52.037 0.231 0.000 0.752 158 A CB 0.464 19.498 19.000 0.055 0.000 1.153 158 A HN 0.742 nan 8.150 nan 0.000 0.458 159 A N 1.499 124.461 122.820 0.237 0.000 2.469 159 A HA 0.927 5.247 4.320 0.000 0.000 0.299 159 A C 0.990 178.626 177.584 0.088 0.000 1.098 159 A CA 0.196 52.328 52.037 0.160 0.000 0.737 159 A CB 0.677 19.720 19.000 0.072 0.000 1.312 159 A HN 2.644 nan 8.150 nan 0.000 0.414 160 G N 0.913 109.740 108.800 0.045 0.000 2.684 160 G HA2 -0.134 3.826 3.960 0.000 0.000 0.332 160 G HA3 -0.134 3.826 3.960 0.000 0.000 0.332 160 G C 1.463 176.455 174.900 0.154 0.000 1.306 160 G CA 1.442 46.567 45.100 0.043 0.000 1.002 160 G HN 2.176 nan 8.290 nan 0.000 0.545 161 G N 0.273 109.150 108.800 0.129 0.000 2.462 161 G HA2 0.178 4.138 3.960 0.000 0.000 0.220 161 G HA3 0.178 4.138 3.960 0.000 0.000 0.220 161 G C 1.783 176.894 174.900 0.353 0.000 1.121 161 G CA 1.800 47.078 45.100 0.297 0.000 0.758 161 G HN 1.647 nan 8.290 nan 0.000 0.559 162 G N -0.708 108.221 108.800 0.215 0.000 2.403 162 G HA2 -0.202 3.758 3.960 0.000 0.000 0.216 162 G HA3 -0.202 3.758 3.960 0.000 0.000 0.216 162 G C 1.547 176.745 174.900 0.498 0.000 1.154 162 G CA 1.050 46.303 45.100 0.255 0.000 0.784 162 G HN 0.520 nan 8.290 nan 0.000 0.538 163 H N 1.052 120.315 119.070 0.322 0.000 2.321 163 H HA -0.046 4.510 4.556 0.000 0.000 0.300 163 H C 2.642 178.216 175.328 0.410 0.000 1.087 163 H CA 1.633 57.920 56.048 0.397 0.000 1.319 163 H CB -0.031 29.896 29.762 0.276 0.000 1.379 163 H HN 0.310 nan 8.280 nan 0.000 0.501 164 S N 0.893 116.844 115.700 0.418 0.000 2.399 164 S HA -0.104 4.367 4.470 0.000 0.000 0.231 164 S C 2.489 177.236 174.600 0.244 0.000 1.022 164 S CA 0.831 59.229 58.200 0.329 0.000 0.983 164 S CB -0.226 63.185 63.200 0.352 0.000 0.803 164 S HN 0.334 nan 8.310 nan 0.000 0.480 165 L N 0.904 122.314 121.223 0.312 0.000 2.042 165 L HA -0.197 4.144 4.340 0.000 0.000 0.210 165 L C 2.601 179.603 176.870 0.219 0.000 1.076 165 L CA 1.946 56.961 54.840 0.292 0.000 0.749 165 L CB -0.787 41.553 42.059 0.470 0.000 0.893 165 L HN 0.495 nan 8.230 nan 0.000 0.432 166 H N -0.473 118.691 119.070 0.156 0.000 2.353 166 H HA -0.131 4.426 4.556 0.000 0.000 0.300 166 H C 1.996 177.320 175.328 -0.006 0.000 1.090 166 H CA 1.891 57.918 56.048 -0.035 0.000 1.327 166 H CB -0.528 29.168 29.762 -0.110 0.000 1.383 166 H HN 0.006 nan 8.280 nan 0.000 0.508 167 V N 0.194 119.768 119.914 -0.566 0.000 2.407 167 V HA -0.195 3.925 4.120 0.000 0.000 0.248 167 V C 2.559 178.638 176.094 -0.026 0.000 1.055 167 V CA 1.561 63.584 62.300 -0.463 0.000 1.049 167 V CB -0.508 31.234 31.823 -0.136 0.000 0.662 167 V HN 0.480 nan 8.190 nan 0.000 0.455 168 V N -0.950 118.985 119.914 0.035 0.000 3.306 168 V HA 0.004 4.124 4.120 0.000 0.000 0.264 168 V C 1.233 177.310 176.094 -0.028 0.000 1.149 168 V CA 0.217 62.526 62.300 0.016 0.000 1.143 168 V CB -0.196 31.528 31.823 -0.166 0.000 0.767 168 V HN 0.620 nan 8.190 nan 0.000 0.476 169 C N 1.235 120.523 119.300 -0.020 0.000 2.656 169 C HA 0.112 4.573 4.460 0.000 0.000 0.391 169 C C 1.931 176.931 174.990 0.016 0.000 1.300 169 C CA -0.424 58.584 59.018 -0.018 0.000 2.302 169 C CB 0.409 28.141 27.740 -0.013 0.000 2.655 169 C HN 0.573 nan 8.230 nan 0.000 0.656 170 D N 0.424 120.831 120.400 0.011 0.000 2.097 170 D HA -0.031 4.609 4.640 0.000 0.000 0.195 170 D C 0.291 176.598 176.300 0.011 0.000 0.989 170 D CA 1.510 55.521 54.000 0.019 0.000 0.827 170 D CB 0.094 40.900 40.800 0.010 0.000 0.966 170 D HN 0.453 nan 8.370 nan 0.000 0.456 171 L N -0.874 120.362 121.223 0.022 0.000 2.376 171 L HA 0.407 4.747 4.340 0.000 0.000 0.258 171 L C -0.586 176.284 176.870 -0.001 0.000 1.013 171 L CA -0.563 54.298 54.840 0.035 0.000 0.822 171 L CB 2.721 44.850 42.059 0.115 0.000 1.388 171 L HN -0.347 nan 8.230 nan 0.000 0.413 172 T N 2.483 117.024 114.554 -0.023 0.000 2.881 172 T HA 0.624 4.974 4.350 0.000 0.000 0.291 172 T C -0.653 173.936 174.700 -0.185 0.000 0.990 172 T CA -0.427 61.648 62.100 -0.043 0.000 0.976 172 T CB 1.364 70.314 68.868 0.137 0.000 0.970 172 T HN 0.244 nan 8.240 nan 0.000 0.438 173 L N 2.486 123.550 121.223 -0.265 0.000 2.329 173 L HA 0.887 5.227 4.340 0.000 0.000 0.279 173 L C -0.017 176.712 176.870 -0.234 0.000 1.014 173 L CA -1.012 53.608 54.840 -0.367 0.000 0.814 173 L CB 1.648 43.384 42.059 -0.537 0.000 1.257 173 L HN 0.724 nan 8.230 nan 0.000 0.424 174 A N 1.546 124.249 122.820 -0.195 0.000 2.371 174 A HA 0.560 4.880 4.320 0.000 0.000 0.311 174 A C -0.317 177.205 177.584 -0.103 0.000 1.068 174 A CA -0.519 51.461 52.037 -0.097 0.000 0.744 174 A CB 1.798 20.831 19.000 0.056 0.000 1.239 174 A HN 0.575 nan 8.150 nan 0.000 0.435 175 S N 1.299 116.952 115.700 -0.078 0.000 2.555 175 S HA 0.027 4.497 4.470 0.000 0.000 0.293 175 S C 1.416 175.989 174.600 -0.046 0.000 1.248 175 S CA 0.045 58.229 58.200 -0.028 0.000 1.096 175 S CB -0.074 63.198 63.200 0.121 0.000 0.881 175 S HN 0.771 nan 8.310 nan 0.000 0.498 176 R N 3.471 123.929 120.500 -0.070 0.000 2.083 176 R HA -0.149 4.191 4.340 0.000 0.000 0.237 176 R C 1.674 177.876 176.300 -0.163 0.000 1.137 176 R CA 2.404 58.447 56.100 -0.096 0.000 0.951 176 R CB -0.154 30.092 30.300 -0.090 0.000 0.851 176 R HN 0.746 nan 8.270 nan 0.000 0.434 177 E N -1.661 118.389 120.200 -0.250 0.000 2.158 177 E HA -0.120 4.230 4.350 0.000 0.000 0.191 177 E C 0.984 177.155 176.600 -0.715 0.000 0.982 177 E CA 1.204 57.285 56.400 -0.532 0.000 0.823 177 E CB 0.173 29.414 29.700 -0.764 0.000 0.766 177 E HN 0.497 nan 8.360 nan 0.000 0.468 178 Y N -0.772 119.382 120.300 -0.244 0.000 2.432 178 Y HA 0.442 4.992 4.550 0.000 0.000 0.252 178 Y C 0.490 176.217 175.900 -0.289 0.000 1.097 178 Y CA -0.403 57.522 58.100 -0.292 0.000 1.250 178 Y CB 0.687 38.879 38.460 -0.447 0.000 1.245 178 Y HN -0.116 nan 8.280 nan 0.000 0.522 179 A N 2.232 124.985 122.820 -0.112 0.000 2.524 179 A HA 0.399 4.719 4.320 0.000 0.000 0.250 179 A C 0.035 177.434 177.584 -0.308 0.000 1.078 179 A CA -0.011 51.888 52.037 -0.230 0.000 0.761 179 A CB 0.037 18.964 19.000 -0.122 0.000 1.012 179 A HN 0.212 nan 8.150 nan 0.000 0.500 180 R N 2.364 122.534 120.500 -0.551 0.000 2.502 180 R HA 0.412 4.752 4.340 0.000 0.000 0.300 180 R C -1.907 174.183 176.300 -0.350 0.000 0.984 180 R CA -0.226 55.561 56.100 -0.521 0.000 0.882 180 R CB 1.254 30.775 30.300 -1.299 0.000 1.180 180 R HN 0.585 nan 8.270 nan 0.000 0.444 181 F N 1.925 121.903 119.950 0.047 0.000 2.427 181 F HA 0.464 4.991 4.527 0.000 0.000 0.346 181 F C 0.583 176.535 175.800 0.253 0.000 1.120 181 F CA -0.519 57.621 58.000 0.234 0.000 1.033 181 F CB 1.722 40.870 39.000 0.245 0.000 1.126 181 F HN 0.170 nan 8.300 nan 0.000 0.462 182 K N 2.664 123.260 120.400 0.326 0.000 2.615 182 K HA 0.284 4.604 4.320 0.000 0.000 0.249 182 K C -1.402 175.145 176.600 -0.088 0.000 0.977 182 K CA -0.818 55.574 56.287 0.175 0.000 0.833 182 K CB 1.369 34.048 32.500 0.298 0.000 1.208 182 K HN 0.464 nan 8.250 nan 0.000 0.443 183 Q N 2.731 122.358 119.800 -0.288 0.000 2.456 183 Q HA 0.157 4.497 4.340 0.000 0.000 0.234 183 Q C 0.012 175.867 176.000 -0.241 0.000 1.061 183 Q CA 0.044 55.572 55.803 -0.460 0.000 0.896 183 Q CB 0.899 29.030 28.738 -1.011 0.000 1.233 183 Q HN 0.709 nan 8.270 nan 0.000 0.506 184 T N -0.502 113.978 114.554 -0.124 0.000 3.100 184 T HA 0.022 4.372 4.350 0.000 0.000 0.253 184 T C 0.783 175.477 174.700 -0.011 0.000 1.118 184 T CA 0.227 62.295 62.100 -0.052 0.000 1.058 184 T CB 0.157 68.993 68.868 -0.053 0.000 0.953 184 T HN 0.358 nan 8.240 nan 0.000 0.515 185 D N 2.826 123.226 120.400 -0.001 0.000 2.154 185 D HA -0.170 4.470 4.640 0.000 0.000 0.190 185 D C 2.336 178.720 176.300 0.141 0.000 1.003 185 D CA 1.931 55.986 54.000 0.092 0.000 0.849 185 D CB -0.676 40.237 40.800 0.187 0.000 0.942 185 D HN 0.560 nan 8.370 nan 0.000 0.446 186 A N 0.823 123.750 122.820 0.179 0.000 2.019 186 A HA -0.193 4.127 4.320 0.000 0.000 0.219 186 A C 1.775 179.434 177.584 0.125 0.000 1.164 186 A CA 1.618 53.772 52.037 0.195 0.000 0.644 186 A CB -0.335 18.808 19.000 0.238 0.000 0.805 186 A HN 0.087 nan 8.150 nan 0.000 0.449 187 D N -0.227 120.223 120.400 0.083 0.000 2.116 187 D HA -0.152 4.488 4.640 0.000 0.000 0.193 187 D C 1.912 178.239 176.300 0.044 0.000 0.998 187 D CA 2.196 56.225 54.000 0.050 0.000 0.836 187 D CB -0.274 40.537 40.800 0.019 0.000 0.951 187 D HN 0.538 nan 8.370 nan 0.000 0.449 188 V N -3.475 116.467 119.914 0.046 0.000 3.596 188 V HA 0.511 4.631 4.120 0.000 0.000 0.289 188 V C 1.253 177.385 176.094 0.063 0.000 1.336 188 V CA 0.637 62.960 62.300 0.037 0.000 1.137 188 V CB 0.153 31.982 31.823 0.009 0.000 0.966 188 V HN 0.242 nan 8.190 nan 0.000 0.428 189 G N -0.025 108.836 108.800 0.102 0.000 2.143 189 G HA2 -0.261 3.699 3.960 0.000 0.000 0.249 189 G HA3 -0.261 3.699 3.960 0.000 0.000 0.249 189 G C 0.235 175.249 174.900 0.191 0.000 0.981 189 G CA 0.506 45.689 45.100 0.138 0.000 0.665 189 G HN 0.951 nan 8.290 nan 0.000 0.528 190 S N -0.701 115.104 115.700 0.175 0.000 2.745 190 S HA 0.975 5.445 4.470 0.000 0.000 0.292 190 S C -0.470 174.330 174.600 0.333 0.000 1.133 190 S CA 0.067 58.352 58.200 0.141 0.000 0.998 190 S CB 0.864 64.088 63.200 0.039 0.000 1.087 190 S HN 1.466 nan 8.310 nan 0.000 0.551 191 F N -0.045 119.994 119.950 0.149 0.000 2.690 191 F HA 0.450 4.977 4.527 0.000 0.000 0.311 191 F C -1.331 174.591 175.800 0.204 0.000 1.111 191 F CA -1.160 56.966 58.000 0.209 0.000 1.003 191 F CB 0.726 39.834 39.000 0.180 0.000 1.283 191 F HN 0.355 nan 8.300 nan 0.000 0.442 192 D N 2.052 122.680 120.400 0.381 0.000 2.380 192 D HA 0.338 4.978 4.640 0.000 0.000 0.230 192 D C 0.758 177.246 176.300 0.312 0.000 1.154 192 D CA 0.063 54.237 54.000 0.290 0.000 0.859 192 D CB 1.645 42.653 40.800 0.347 0.000 1.045 192 D HN 0.920 nan 8.370 nan 0.000 0.495 193 G N 2.369 111.360 108.800 0.319 0.000 3.314 193 G HA2 0.312 4.272 3.960 0.000 0.000 0.238 193 G HA3 0.312 4.272 3.960 0.000 0.000 0.238 193 G C 0.707 175.670 174.900 0.106 0.000 1.184 193 G CA 0.167 45.423 45.100 0.261 0.000 0.806 193 G HN 0.519 nan 8.290 nan 0.000 0.536 194 G N -0.255 108.608 108.800 0.104 0.000 3.434 194 G HA2 0.303 4.263 3.960 0.000 0.000 0.197 194 G HA3 0.303 4.263 3.960 0.000 0.000 0.197 194 G C 0.706 175.622 174.900 0.027 0.000 1.559 194 G CA -0.320 44.799 45.100 0.033 0.000 0.852 194 G HN 0.084 nan 8.290 nan 0.000 0.682 195 Y N 1.349 121.712 120.300 0.106 0.000 2.274 195 Y HA -0.036 4.514 4.550 0.000 0.000 0.290 195 Y C 2.984 179.016 175.900 0.219 0.000 1.145 195 Y CA 1.348 59.536 58.100 0.146 0.000 1.203 195 Y CB -0.271 38.224 38.460 0.058 0.000 0.984 195 Y HN 0.380 nan 8.280 nan 0.000 0.533 196 G N -0.852 108.168 108.800 0.367 0.000 2.442 196 G HA2 -0.280 3.680 3.960 0.000 0.000 0.219 196 G HA3 -0.280 3.680 3.960 0.000 0.000 0.219 196 G C 1.698 176.863 174.900 0.443 0.000 1.141 196 G CA 1.576 46.937 45.100 0.435 0.000 0.763 196 G HN 0.501 nan 8.290 nan 0.000 0.554 197 S N 0.177 115.948 115.700 0.117 0.000 2.694 197 S HA 0.468 4.938 4.470 0.000 0.000 0.225 197 S C 2.581 177.099 174.600 -0.137 0.000 1.012 197 S CA 1.036 59.045 58.200 -0.319 0.000 0.896 197 S CB -0.487 62.158 63.200 -0.924 0.000 0.838 197 S HN 0.497 nan 8.310 nan 0.000 0.604 198 A N 0.838 123.606 122.820 -0.087 0.000 1.908 198 A HA -0.038 4.282 4.320 0.000 0.000 0.218 198 A C 2.069 179.684 177.584 0.052 0.000 1.181 198 A CA 1.691 53.701 52.037 -0.045 0.000 0.627 198 A CB -1.239 17.724 19.000 -0.061 0.000 0.818 198 A HN 0.696 nan 8.150 nan 0.000 0.445 199 Y N -0.657 119.630 120.300 -0.022 0.000 2.337 199 Y HA 0.001 4.551 4.550 0.000 0.000 0.293 199 Y C 1.955 177.887 175.900 0.054 0.000 1.123 199 Y CA 1.070 59.199 58.100 0.047 0.000 1.201 199 Y CB -0.023 38.548 38.460 0.184 0.000 1.011 199 Y HN 0.263 nan 8.280 nan 0.000 0.545 200 L N 1.076 122.307 121.223 0.014 0.000 2.042 200 L HA -0.173 4.168 4.340 0.000 0.000 0.210 200 L C 2.378 179.198 176.870 -0.083 0.000 1.076 200 L CA 2.179 56.989 54.840 -0.049 0.000 0.749 200 L CB -1.094 41.052 42.059 0.146 0.000 0.893 200 L HN 0.237 nan 8.230 nan 0.000 0.432 201 A N -0.605 122.182 122.820 -0.054 0.000 2.070 201 A HA -0.189 4.131 4.320 0.000 0.000 0.220 201 A C 2.284 179.826 177.584 -0.070 0.000 1.159 201 A CA 1.569 53.575 52.037 -0.051 0.000 0.656 201 A CB -0.590 18.378 19.000 -0.052 0.000 0.800 201 A HN 0.546 nan 8.150 nan 0.000 0.453 202 R N -0.889 119.536 120.500 -0.124 0.000 2.320 202 R HA 0.085 4.425 4.340 0.000 0.000 0.211 202 R C 1.531 177.708 176.300 -0.206 0.000 0.931 202 R CA 0.642 56.661 56.100 -0.136 0.000 1.071 202 R CB 0.045 30.304 30.300 -0.068 0.000 1.025 202 R HN 0.703 nan 8.270 nan 0.000 0.495 203 Q N -1.065 118.604 119.800 -0.218 0.000 2.580 203 Q HA 0.030 4.370 4.340 0.000 0.000 0.239 203 Q C 1.593 177.544 176.000 -0.081 0.000 0.873 203 Q CA 0.594 56.286 55.803 -0.185 0.000 0.951 203 Q CB 0.708 29.294 28.738 -0.253 0.000 1.172 203 Q HN 0.255 nan 8.270 nan 0.000 0.616 204 V N -2.734 117.156 119.914 -0.041 0.000 3.578 204 V HA 0.543 4.663 4.120 0.000 0.000 0.290 204 V C 0.605 176.780 176.094 0.136 0.000 1.376 204 V CA 0.363 62.700 62.300 0.062 0.000 1.083 204 V CB -0.130 31.731 31.823 0.063 0.000 0.911 204 V HN 0.351 nan 8.190 nan 0.000 0.433 205 G N 0.387 109.208 108.800 0.036 0.000 2.730 205 G HA2 -0.169 3.791 3.960 0.000 0.000 0.686 205 G HA3 -0.169 3.791 3.960 0.000 0.000 0.686 205 G C -0.006 174.883 174.900 -0.018 0.000 1.343 205 G CA 0.185 45.284 45.100 -0.001 0.000 0.826 205 G HN 0.201 nan 8.290 nan 0.000 0.582 206 Q N -0.177 119.594 119.800 -0.049 0.000 2.167 206 Q HA -0.056 4.284 4.340 0.000 0.000 0.202 206 Q C 2.682 178.643 176.000 -0.065 0.000 0.970 206 Q CA 1.690 57.461 55.803 -0.053 0.000 0.855 206 Q CB -0.130 28.581 28.738 -0.046 0.000 0.911 206 Q HN 0.672 nan 8.270 nan 0.000 0.438 207 K N -0.173 120.150 120.400 -0.129 0.000 2.007 207 K HA -0.042 4.278 4.320 0.000 0.000 0.206 207 K C 2.162 178.700 176.600 -0.102 0.000 1.047 207 K CA 0.829 57.019 56.287 -0.162 0.000 0.937 207 K CB -0.401 31.917 32.500 -0.302 0.000 0.718 207 K HN 0.212 nan 8.250 nan 0.000 0.438 208 F N 1.441 121.381 119.950 -0.018 0.000 2.134 208 F HA -0.217 4.310 4.527 0.000 0.000 0.299 208 F C 2.620 178.392 175.800 -0.047 0.000 1.097 208 F CA 0.727 58.705 58.000 -0.036 0.000 1.264 208 F CB -0.278 38.681 39.000 -0.068 0.000 1.001 208 F HN 0.073 nan 8.300 nan 0.000 0.479 209 A N 0.453 123.354 122.820 0.135 0.000 1.902 209 A HA -0.182 4.138 4.320 0.000 0.000 0.217 209 A C 2.145 179.740 177.584 0.017 0.000 1.181 209 A CA 1.440 53.527 52.037 0.083 0.000 0.623 209 A CB -0.631 18.381 19.000 0.021 0.000 0.818 209 A HN 0.292 nan 8.150 nan 0.000 0.443 210 R N -0.544 119.902 120.500 -0.090 0.000 2.073 210 R HA -0.159 4.181 4.340 0.000 0.000 0.234 210 R C 2.345 178.543 176.300 -0.169 0.000 1.134 210 R CA 1.513 57.418 56.100 -0.325 0.000 0.952 210 R CB -0.385 29.821 30.300 -0.156 0.000 0.850 210 R HN 0.794 nan 8.270 nan 0.000 0.433 211 E N 1.165 121.422 120.200 0.095 0.000 2.070 211 E HA -0.239 4.111 4.350 0.000 0.000 0.197 211 E C 1.965 178.690 176.600 0.208 0.000 1.004 211 E CA 1.453 57.984 56.400 0.217 0.000 0.805 211 E CB -0.101 29.764 29.700 0.275 0.000 0.744 211 E HN 0.300 nan 8.360 nan 0.000 0.451 212 I N -0.013 120.640 120.570 0.138 0.000 2.163 212 I HA -0.286 3.884 4.170 0.000 0.000 0.243 212 I C 2.143 178.299 176.117 0.064 0.000 1.085 212 I CA 1.274 62.617 61.300 0.073 0.000 1.347 212 I CB -0.242 37.723 38.000 -0.058 0.000 1.044 212 I HN 0.144 nan 8.210 nan 0.000 0.408 213 F N -0.293 119.607 119.950 -0.083 0.000 2.187 213 F HA -0.074 4.453 4.527 0.000 0.000 0.295 213 F C 2.171 178.003 175.800 0.052 0.000 1.091 213 F CA 1.429 59.381 58.000 -0.079 0.000 1.308 213 F CB -0.608 38.261 39.000 -0.218 0.000 1.030 213 F HN -0.086 nan 8.300 nan 0.000 0.487 214 F N -0.208 119.902 119.950 0.267 0.000 2.113 214 F HA -0.197 4.331 4.527 0.000 0.000 0.297 214 F C 2.052 177.929 175.800 0.128 0.000 1.103 214 F CA 0.640 58.741 58.000 0.168 0.000 1.248 214 F CB -0.334 38.742 39.000 0.127 0.000 0.999 214 F HN -0.136 nan 8.300 nan 0.000 0.475 215 L N -0.823 120.598 121.223 0.329 0.000 2.307 215 L HA 0.226 4.566 4.340 0.000 0.000 0.211 215 L C 1.726 178.688 176.870 0.154 0.000 1.099 215 L CA 0.839 55.806 54.840 0.212 0.000 0.816 215 L CB -1.312 40.859 42.059 0.188 0.000 0.952 215 L HN 0.364 nan 8.230 nan 0.000 0.455 216 G N 1.635 110.523 108.800 0.146 0.000 2.221 216 G HA2 -0.278 3.682 3.960 0.000 0.000 0.265 216 G HA3 -0.278 3.682 3.960 0.000 0.000 0.265 216 G C 0.340 175.291 174.900 0.085 0.000 1.041 216 G CA 0.092 45.240 45.100 0.079 0.000 0.807 216 G HN 0.331 nan 8.290 nan 0.000 0.502 217 R N -0.512 120.056 120.500 0.114 0.000 2.637 217 R HA 0.444 4.784 4.340 0.000 0.000 0.269 217 R C 0.171 176.444 176.300 -0.046 0.000 1.089 217 R CA 0.140 56.221 56.100 -0.031 0.000 1.177 217 R CB 0.365 30.531 30.300 -0.223 0.000 1.091 217 R HN 0.180 nan 8.270 nan 0.000 0.540 218 T N 2.069 116.538 114.554 -0.141 0.000 2.767 218 T HA 0.349 4.700 4.350 0.000 0.000 0.288 218 T C -0.910 173.633 174.700 -0.261 0.000 0.963 218 T CA -0.206 61.886 62.100 -0.015 0.000 1.019 218 T CB 0.270 69.195 68.868 0.095 0.000 0.923 218 T HN 0.242 nan 8.240 nan 0.000 0.468 219 Y N 1.270 121.626 120.300 0.094 0.000 2.468 219 Y HA 0.488 5.038 4.550 0.000 0.000 0.342 219 Y C 1.265 177.221 175.900 0.092 0.000 1.021 219 Y CA -1.124 57.015 58.100 0.066 0.000 1.079 219 Y CB 1.288 39.772 38.460 0.039 0.000 1.226 219 Y HN 0.663 nan 8.280 nan 0.000 0.460 220 T N -1.764 112.880 114.554 0.151 0.000 2.816 220 T HA 0.482 4.832 4.350 0.000 0.000 0.282 220 T C 1.308 176.094 174.700 0.143 0.000 0.993 220 T CA -0.183 61.973 62.100 0.095 0.000 0.994 220 T CB 1.297 70.169 68.868 0.007 0.000 1.025 220 T HN 0.790 nan 8.240 nan 0.000 0.529 221 A N 0.353 123.249 122.820 0.126 0.000 1.917 221 A HA -0.110 4.210 4.320 0.000 0.000 0.219 221 A C 2.260 179.850 177.584 0.010 0.000 1.182 221 A CA 2.148 54.243 52.037 0.097 0.000 0.633 221 A CB -1.228 17.798 19.000 0.044 0.000 0.819 221 A HN 0.962 nan 8.150 nan 0.000 0.448 222 E N -0.234 119.977 120.200 0.018 0.000 2.152 222 E HA -0.131 4.220 4.350 0.000 0.000 0.192 222 E C 2.141 178.748 176.600 0.013 0.000 0.983 222 E CA 1.398 57.825 56.400 0.044 0.000 0.818 222 E CB -0.300 29.417 29.700 0.028 0.000 0.758 222 E HN 0.714 nan 8.360 nan 0.000 0.467 223 Q N -0.795 119.001 119.800 -0.007 0.000 2.050 223 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 223 Q C 1.989 177.904 176.000 -0.142 0.000 0.980 223 Q CA 1.553 57.334 55.803 -0.036 0.000 0.840 223 Q CB -0.123 28.664 28.738 0.082 0.000 0.898 223 Q HN 0.334 nan 8.270 nan 0.000 0.424 224 M N -0.450 119.039 119.600 -0.185 0.000 2.229 224 M HA -0.147 4.333 4.480 0.000 0.000 0.264 224 M C 1.977 178.150 176.300 -0.212 0.000 1.063 224 M CA 1.473 56.568 55.300 -0.342 0.000 1.114 224 M CB -0.920 31.259 32.600 -0.701 0.000 1.387 224 M HN 0.281 nan 8.290 nan 0.000 0.420 225 H N 0.829 119.763 119.070 -0.226 0.000 2.353 225 H HA -0.112 4.444 4.556 0.000 0.000 0.300 225 H C 1.872 177.120 175.328 -0.133 0.000 1.090 225 H CA 1.815 57.771 56.048 -0.154 0.000 1.327 225 H CB 0.105 29.802 29.762 -0.108 0.000 1.383 225 H HN 0.257 nan 8.280 nan 0.000 0.508 226 Q N -0.272 119.372 119.800 -0.260 0.000 2.167 226 Q HA -0.078 4.262 4.340 0.000 0.000 0.202 226 Q C 2.495 178.330 176.000 -0.274 0.000 0.970 226 Q CA 1.237 56.861 55.803 -0.298 0.000 0.855 226 Q CB -0.183 28.429 28.738 -0.210 0.000 0.911 226 Q HN 0.577 nan 8.270 nan 0.000 0.438 227 M N -1.539 117.860 119.600 -0.335 0.000 2.319 227 M HA -0.007 4.473 4.480 0.000 0.000 0.265 227 M C 0.993 177.188 176.300 -0.175 0.000 1.068 227 M CA 1.318 56.374 55.300 -0.406 0.000 1.118 227 M CB 0.274 32.488 32.600 -0.643 0.000 1.395 227 M HN 0.418 nan 8.290 nan 0.000 0.435 228 G N -1.012 107.695 108.800 -0.155 0.000 2.205 228 G HA2 -0.136 3.824 3.960 0.000 0.000 0.180 228 G HA3 -0.136 3.824 3.960 0.000 0.000 0.180 228 G C 0.684 175.532 174.900 -0.086 0.000 1.004 228 G CA 0.128 45.175 45.100 -0.088 0.000 0.670 228 G HN 0.496 nan 8.290 nan 0.000 0.496 229 A N -0.541 122.206 122.820 -0.121 0.000 2.220 229 A HA 0.703 5.023 4.320 0.000 0.000 0.211 229 A C 0.851 178.408 177.584 -0.044 0.000 1.176 229 A CA 1.176 53.150 52.037 -0.106 0.000 0.834 229 A CB 0.504 19.431 19.000 -0.122 0.000 0.868 229 A HN 0.961 nan 8.150 nan 0.000 0.488 230 V N 1.197 121.065 119.914 -0.077 0.000 2.409 230 V HA 0.145 4.265 4.120 0.000 0.000 0.291 230 V C 0.495 176.604 176.094 0.024 0.000 1.020 230 V CA -0.545 61.717 62.300 -0.063 0.000 0.848 230 V CB 1.154 32.874 31.823 -0.171 0.000 0.990 230 V HN 0.488 nan 8.190 nan 0.000 0.430 231 N N 2.786 121.473 118.700 -0.023 0.000 2.058 231 N HA 0.099 4.839 4.740 0.000 0.000 0.191 231 N C 0.447 175.904 175.510 -0.089 0.000 1.037 231 N CA 1.602 54.676 53.050 0.040 0.000 0.848 231 N CB 0.033 38.572 38.487 0.088 0.000 1.021 231 N HN 0.851 nan 8.380 nan 0.000 0.422 232 A N -1.010 121.600 122.820 -0.349 0.000 2.599 232 A HA 0.643 4.963 4.320 0.000 0.000 0.290 232 A C -1.561 175.750 177.584 -0.456 0.000 1.101 232 A CA -0.616 51.115 52.037 -0.510 0.000 0.674 232 A CB 1.090 19.936 19.000 -0.256 0.000 1.277 232 A HN -0.127 nan 8.150 nan 0.000 0.419 233 V N 0.323 119.998 119.914 -0.398 0.000 2.513 233 V HA 0.799 4.920 4.120 0.000 0.000 0.299 233 V C 0.338 176.320 176.094 -0.186 0.000 1.035 233 V CA 0.135 62.285 62.300 -0.250 0.000 0.889 233 V CB 1.427 33.136 31.823 -0.191 0.000 0.988 233 V HN 1.621 nan 8.190 nan 0.000 0.440 234 A N 3.024 125.750 122.820 -0.158 0.000 2.435 234 A HA 0.798 5.118 4.320 0.000 0.000 0.304 234 A C -0.481 177.051 177.584 -0.086 0.000 1.064 234 A CA -0.752 51.210 52.037 -0.124 0.000 0.727 234 A CB 1.125 20.031 19.000 -0.157 0.000 1.284 234 A HN 0.696 nan 8.150 nan 0.000 0.415 235 E N 1.556 121.720 120.200 -0.060 0.000 2.529 235 E HA -0.089 4.261 4.350 0.000 0.000 0.259 235 E C 1.031 177.617 176.600 -0.023 0.000 0.966 235 E CA 0.241 56.621 56.400 -0.032 0.000 0.937 235 E CB 0.152 29.840 29.700 -0.020 0.000 0.923 235 E HN 0.822 nan 8.360 nan 0.000 0.468 236 H N 3.234 122.238 119.070 -0.109 0.000 2.292 236 H HA -0.266 4.290 4.556 0.000 0.000 0.292 236 H C 1.556 176.803 175.328 -0.135 0.000 1.100 236 H CA 2.271 58.234 56.048 -0.141 0.000 1.238 236 H CB 0.343 30.035 29.762 -0.117 0.000 1.355 236 H HN 0.573 nan 8.280 nan 0.000 0.484 237 A N 0.561 123.361 122.820 -0.032 0.000 2.070 237 A HA -0.138 4.182 4.320 0.000 0.000 0.220 237 A C 1.924 179.465 177.584 -0.072 0.000 1.159 237 A CA 1.617 53.621 52.037 -0.055 0.000 0.656 237 A CB -0.203 18.815 19.000 0.030 0.000 0.800 237 A HN 0.665 nan 8.150 nan 0.000 0.453 238 E N -0.930 119.228 120.200 -0.070 0.000 2.476 238 E HA 0.139 4.489 4.350 0.000 0.000 0.196 238 E C 1.329 177.881 176.600 -0.080 0.000 1.029 238 E CA -0.322 56.046 56.400 -0.054 0.000 0.896 238 E CB 0.096 29.777 29.700 -0.032 0.000 1.012 238 E HN 0.439 nan 8.360 nan 0.000 0.475 239 L N 1.693 122.834 121.223 -0.138 0.000 2.013 239 L HA -0.228 4.112 4.340 0.000 0.000 0.212 239 L C 1.845 178.654 176.870 -0.101 0.000 1.073 239 L CA 2.005 56.750 54.840 -0.159 0.000 0.753 239 L CB -0.039 41.883 42.059 -0.229 0.000 0.890 239 L HN 0.062 nan 8.230 nan 0.000 0.432 240 E N -1.703 118.473 120.200 -0.039 0.000 2.158 240 E HA -0.115 4.235 4.350 0.000 0.000 0.191 240 E C 1.874 178.536 176.600 0.103 0.000 0.982 240 E CA 1.255 57.699 56.400 0.072 0.000 0.823 240 E CB -0.074 29.728 29.700 0.170 0.000 0.766 240 E HN 0.556 nan 8.360 nan 0.000 0.468 241 T N 0.888 115.474 114.554 0.053 0.000 2.746 241 T HA -0.115 4.235 4.350 0.000 0.000 0.267 241 T C 2.136 176.859 174.700 0.038 0.000 1.039 241 T CA 0.904 63.030 62.100 0.044 0.000 1.142 241 T CB -0.173 68.707 68.868 0.019 0.000 0.866 241 T HN -0.021 nan 8.240 nan 0.000 0.444 242 V N 1.549 121.462 119.914 -0.001 0.000 2.358 242 V HA -0.050 4.070 4.120 0.000 0.000 0.246 242 V C 2.910 178.990 176.094 -0.023 0.000 1.047 242 V CA 1.804 64.099 62.300 -0.010 0.000 1.035 242 V CB -1.413 30.342 31.823 -0.113 0.000 0.658 242 V HN 0.594 nan 8.190 nan 0.000 0.452 243 G N 0.007 108.768 108.800 -0.065 0.000 2.476 243 G HA2 -0.254 3.706 3.960 0.000 0.000 0.218 243 G HA3 -0.254 3.706 3.960 0.000 0.000 0.218 243 G C 1.604 176.573 174.900 0.115 0.000 1.164 243 G CA 1.161 46.251 45.100 -0.016 0.000 0.768 243 G HN 0.469 nan 8.290 nan 0.000 0.560 244 L N -0.262 121.030 121.223 0.114 0.000 2.093 244 L HA -0.063 4.277 4.340 0.000 0.000 0.208 244 L C 2.928 179.832 176.870 0.056 0.000 1.085 244 L CA 1.406 56.282 54.840 0.061 0.000 0.755 244 L CB -0.344 41.704 42.059 -0.019 0.000 0.904 244 L HN 0.259 nan 8.230 nan 0.000 0.435 245 Q N -0.464 119.402 119.800 0.111 0.000 2.084 245 Q HA -0.230 4.110 4.340 0.000 0.000 0.202 245 Q C 1.939 178.054 176.000 0.192 0.000 0.978 245 Q CA 1.998 57.880 55.803 0.130 0.000 0.844 245 Q CB -0.334 28.494 28.738 0.150 0.000 0.898 245 Q HN 0.373 nan 8.270 nan 0.000 0.426 246 W N 0.203 121.488 121.300 -0.026 0.000 2.355 246 W HA -0.003 4.657 4.660 0.000 0.000 0.309 246 W C 2.457 178.963 176.519 -0.021 0.000 1.206 246 W CA 1.484 58.816 57.345 -0.022 0.000 1.284 246 W CB -1.125 28.324 29.460 -0.019 0.000 1.145 246 W HN 0.310 nan 8.180 nan 0.000 0.502 247 A N 0.360 123.308 122.820 0.213 0.000 1.883 247 A HA -0.124 4.196 4.320 0.000 0.000 0.217 247 A C 2.157 179.763 177.584 0.036 0.000 1.186 247 A CA 2.968 55.069 52.037 0.107 0.000 0.624 247 A CB -1.379 17.674 19.000 0.089 0.000 0.822 247 A HN 0.188 nan 8.150 nan 0.000 0.444 248 A N -0.167 122.656 122.820 0.005 0.000 1.883 248 A HA -0.217 4.103 4.320 0.000 0.000 0.217 248 A C 1.917 179.481 177.584 -0.032 0.000 1.186 248 A CA 1.765 53.783 52.037 -0.033 0.000 0.624 248 A CB -0.647 18.323 19.000 -0.050 0.000 0.822 248 A HN 0.671 nan 8.150 nan 0.000 0.444 249 E N -0.336 119.838 120.200 -0.042 0.000 2.077 249 E HA -0.172 4.178 4.350 0.000 0.000 0.193 249 E C 1.917 178.480 176.600 -0.062 0.000 0.989 249 E CA 1.267 57.620 56.400 -0.079 0.000 0.800 249 E CB -0.363 29.243 29.700 -0.156 0.000 0.746 249 E HN 0.720 nan 8.360 nan 0.000 0.452 250 I N 1.790 122.338 120.570 -0.037 0.000 2.142 250 I HA -0.274 3.896 4.170 0.000 0.000 0.240 250 I C 1.945 178.055 176.117 -0.012 0.000 1.078 250 I CA 0.923 62.213 61.300 -0.017 0.000 1.343 250 I CB -0.327 37.684 38.000 0.018 0.000 1.046 250 I HN 0.059 nan 8.210 nan 0.000 0.405 251 N N 1.019 119.715 118.700 -0.007 0.000 2.443 251 N HA -0.080 4.660 4.740 0.000 0.000 0.184 251 N C 1.568 177.068 175.510 -0.016 0.000 1.037 251 N CA 1.195 54.240 53.050 -0.008 0.000 0.896 251 N CB -0.213 38.269 38.487 -0.008 0.000 0.959 251 N HN 0.356 nan 8.380 nan 0.000 0.442 252 A N 0.280 123.086 122.820 -0.024 0.000 2.235 252 A HA 0.021 4.341 4.320 0.000 0.000 0.208 252 A C 0.837 178.407 177.584 -0.023 0.000 1.172 252 A CA 0.505 52.527 52.037 -0.026 0.000 0.786 252 A CB 0.081 19.061 19.000 -0.033 0.000 0.804 252 A HN 0.134 nan 8.150 nan 0.000 0.479 253 K N -0.238 120.149 120.400 -0.021 0.000 2.211 253 K HA 0.417 4.737 4.320 0.000 0.000 0.237 253 K C 0.072 176.663 176.600 -0.015 0.000 1.002 253 K CA -0.482 55.793 56.287 -0.019 0.000 0.885 253 K CB 1.235 33.723 32.500 -0.020 0.000 1.136 253 K HN 0.097 nan 8.250 nan 0.000 0.448 254 S N 1.702 117.393 115.700 -0.014 0.000 2.555 254 S HA 0.044 4.514 4.470 0.000 0.000 0.293 254 S C -1.760 172.832 174.600 -0.014 0.000 1.248 254 S CA -1.079 57.113 58.200 -0.013 0.000 1.096 254 S CB 0.219 63.410 63.200 -0.014 0.000 0.881 254 S HN 0.282 nan 8.310 nan 0.000 0.498 255 P HA -0.144 nan 4.420 nan 0.000 0.215 255 P C 1.528 178.813 177.300 -0.024 0.000 1.153 255 P CA 1.026 64.117 63.100 -0.016 0.000 0.853 255 P CB 0.040 31.733 31.700 -0.011 0.000 0.788 256 Q N -0.353 119.435 119.800 -0.022 0.000 2.045 256 Q HA -0.219 4.121 4.340 0.000 0.000 0.206 256 Q C 2.115 178.097 176.000 -0.030 0.000 0.991 256 Q CA 2.141 57.927 55.803 -0.027 0.000 0.851 256 Q CB -0.738 27.985 28.738 -0.024 0.000 0.911 256 Q HN 0.108 nan 8.270 nan 0.000 0.418 257 A N 0.506 123.314 122.820 -0.021 0.000 1.908 257 A HA -0.256 4.064 4.320 0.000 0.000 0.218 257 A C 2.017 179.595 177.584 -0.009 0.000 1.181 257 A CA 1.693 53.722 52.037 -0.013 0.000 0.627 257 A CB -0.608 18.386 19.000 -0.009 0.000 0.818 257 A HN 0.462 nan 8.150 nan 0.000 0.445 258 Q N -0.743 119.047 119.800 -0.017 0.000 2.079 258 Q HA -0.156 4.184 4.340 0.000 0.000 0.200 258 Q C 2.284 178.245 176.000 -0.066 0.000 0.974 258 Q CA 1.405 57.197 55.803 -0.017 0.000 0.840 258 Q CB -0.402 28.325 28.738 -0.018 0.000 0.898 258 Q HN 0.711 nan 8.270 nan 0.000 0.430 259 R N 0.042 120.477 120.500 -0.110 0.000 2.097 259 R HA -0.130 4.210 4.340 0.000 0.000 0.236 259 R C 2.322 178.493 176.300 -0.214 0.000 1.135 259 R CA 1.651 57.611 56.100 -0.234 0.000 0.934 259 R CB -0.083 30.138 30.300 -0.132 0.000 0.846 259 R HN 0.192 nan 8.270 nan 0.000 0.431 260 M N 0.444 120.017 119.600 -0.046 0.000 2.106 260 M HA -0.200 4.280 4.480 0.000 0.000 0.259 260 M C 2.359 178.775 176.300 0.193 0.000 1.068 260 M CA 1.576 56.929 55.300 0.089 0.000 1.100 260 M CB -1.062 31.566 32.600 0.047 0.000 1.351 260 M HN 0.216 nan 8.290 nan 0.000 0.404 261 L N -0.294 120.969 121.223 0.065 0.000 2.017 261 L HA -0.227 4.113 4.340 0.000 0.000 0.208 261 L C 2.676 179.618 176.870 0.120 0.000 1.073 261 L CA 1.385 56.241 54.840 0.027 0.000 0.745 261 L CB -0.634 41.464 42.059 0.066 0.000 0.894 261 L HN 0.319 nan 8.230 nan 0.000 0.432 262 K N 0.303 120.766 120.400 0.105 0.000 2.032 262 K HA -0.207 4.113 4.320 0.000 0.000 0.209 262 K C 2.105 178.841 176.600 0.226 0.000 1.048 262 K CA 1.806 58.176 56.287 0.139 0.000 0.927 262 K CB -0.274 32.130 32.500 -0.160 0.000 0.712 262 K HN 0.172 nan 8.250 nan 0.000 0.441 263 F N 0.379 120.474 119.950 0.243 0.000 2.293 263 F HA -0.100 4.428 4.527 0.000 0.000 0.300 263 F C 2.402 178.312 175.800 0.183 0.000 1.086 263 F CA 0.123 58.280 58.000 0.261 0.000 1.375 263 F CB -0.084 39.102 39.000 0.310 0.000 1.045 263 F HN 0.193 nan 8.300 nan 0.000 0.516 264 A N 0.161 123.122 122.820 0.236 0.000 1.930 264 A HA -0.135 4.185 4.320 0.000 0.000 0.217 264 A C 1.876 179.367 177.584 -0.156 0.000 1.175 264 A CA 1.128 53.028 52.037 -0.229 0.000 0.627 264 A CB -1.131 17.670 19.000 -0.332 0.000 0.815 264 A HN 0.374 nan 8.150 nan 0.000 0.443 265 F N 0.296 120.289 119.950 0.072 0.000 2.259 265 F HA -0.115 4.412 4.527 0.000 0.000 0.298 265 F C 2.169 178.042 175.800 0.122 0.000 1.088 265 F CA 1.001 59.052 58.000 0.084 0.000 1.358 265 F CB -0.100 38.961 39.000 0.102 0.000 1.040 265 F HN 0.192 nan 8.300 nan 0.000 0.505 266 N N 0.388 119.298 118.700 0.349 0.000 2.354 266 N HA -0.083 4.657 4.740 0.000 0.000 0.179 266 N C 1.958 177.578 175.510 0.183 0.000 1.021 266 N CA 0.407 53.625 53.050 0.280 0.000 0.887 266 N CB -0.440 38.249 38.487 0.338 0.000 0.974 266 N HN 0.278 nan 8.380 nan 0.000 0.437 267 L N 0.677 121.967 121.223 0.112 0.000 1.941 267 L HA -0.227 4.114 4.340 0.000 0.000 0.224 267 L C 1.938 178.821 176.870 0.022 0.000 1.081 267 L CA 1.515 56.370 54.840 0.024 0.000 0.784 267 L CB -0.393 41.589 42.059 -0.129 0.000 0.894 267 L HN 0.135 nan 8.230 nan 0.000 0.436 268 L N -0.682 120.547 121.223 0.009 0.000 2.046 268 L HA -0.250 4.091 4.340 0.000 0.000 0.208 268 L C 2.262 179.156 176.870 0.041 0.000 1.077 268 L CA 1.168 56.015 54.840 0.012 0.000 0.747 268 L CB -0.717 41.344 42.059 0.004 0.000 0.896 268 L HN 0.354 nan 8.230 nan 0.000 0.432 269 D N 0.107 120.554 120.400 0.080 0.000 2.158 269 D HA -0.196 4.445 4.640 0.000 0.000 0.197 269 D C 1.326 177.669 176.300 0.073 0.000 0.995 269 D CA 1.324 55.383 54.000 0.097 0.000 0.846 269 D CB -0.132 40.772 40.800 0.174 0.000 0.941 269 D HN 0.286 nan 8.370 nan 0.000 0.456 270 D N -0.800 119.652 120.400 0.087 0.000 2.340 270 D HA 0.222 4.863 4.640 0.000 0.000 0.217 270 D C 1.437 177.760 176.300 0.038 0.000 1.081 270 D CA 0.563 54.618 54.000 0.092 0.000 0.842 270 D CB 0.448 41.337 40.800 0.150 0.000 0.934 270 D HN 0.179 nan 8.370 nan 0.000 0.511 271 G N 1.334 110.147 108.800 0.021 0.000 2.634 271 G HA2 -0.386 3.574 3.960 0.000 0.000 0.309 271 G HA3 -0.386 3.574 3.960 0.000 0.000 0.309 271 G C 1.131 176.022 174.900 -0.014 0.000 1.265 271 G CA 0.356 45.457 45.100 0.002 0.000 0.998 271 G HN 0.346 nan 8.290 nan 0.000 0.551 272 L N 0.496 121.706 121.223 -0.022 0.000 2.191 272 L HA -0.070 4.270 4.340 0.000 0.000 0.212 272 L C 3.116 179.941 176.870 -0.074 0.000 1.103 272 L CA 1.319 56.136 54.840 -0.039 0.000 0.769 272 L CB -0.497 41.542 42.059 -0.033 0.000 0.908 272 L HN 0.411 nan 8.230 nan 0.000 0.438 273 V N -0.387 119.474 119.914 -0.088 0.000 2.453 273 V HA -0.147 3.974 4.120 0.000 0.000 0.247 273 V C 2.589 178.558 176.094 -0.207 0.000 1.048 273 V CA 1.801 63.988 62.300 -0.189 0.000 1.049 273 V CB -1.227 30.473 31.823 -0.206 0.000 0.672 273 V HN 0.541 nan 8.190 nan 0.000 0.457 274 G N -0.841 107.906 108.800 -0.088 0.000 2.418 274 G HA2 -0.324 3.636 3.960 0.000 0.000 0.217 274 G HA3 -0.324 3.636 3.960 0.000 0.000 0.217 274 G C 1.550 176.426 174.900 -0.040 0.000 1.158 274 G CA 1.009 46.086 45.100 -0.039 0.000 0.771 274 G HN 0.531 nan 8.290 nan 0.000 0.545 275 Q N -0.397 119.382 119.800 -0.034 0.000 2.079 275 Q HA -0.137 4.203 4.340 0.000 0.000 0.200 275 Q C 2.533 178.518 176.000 -0.024 0.000 0.974 275 Q CA 1.513 57.318 55.803 0.002 0.000 0.840 275 Q CB -0.284 28.450 28.738 -0.006 0.000 0.898 275 Q HN 0.608 nan 8.270 nan 0.000 0.430 276 Q N 0.111 119.852 119.800 -0.098 0.000 2.112 276 Q HA -0.216 4.124 4.340 0.000 0.000 0.206 276 Q C 2.061 177.939 176.000 -0.203 0.000 0.987 276 Q CA 1.637 57.355 55.803 -0.141 0.000 0.858 276 Q CB -0.093 28.539 28.738 -0.177 0.000 0.905 276 Q HN 0.503 nan 8.270 nan 0.000 0.420 277 L N -0.641 120.391 121.223 -0.318 0.000 2.072 277 L HA -0.118 4.222 4.340 0.000 0.000 0.205 277 L C 2.334 178.981 176.870 -0.372 0.000 1.079 277 L CA 0.776 55.278 54.840 -0.563 0.000 0.752 277 L CB -0.383 41.044 42.059 -1.052 0.000 0.906 277 L HN 0.226 nan 8.230 nan 0.000 0.436 278 F N 0.627 120.432 119.950 -0.242 0.000 2.113 278 F HA -0.203 4.324 4.527 0.000 0.000 0.297 278 F C 2.427 178.211 175.800 -0.026 0.000 1.103 278 F CA 1.290 59.282 58.000 -0.015 0.000 1.248 278 F CB -0.235 38.786 39.000 0.035 0.000 0.999 278 F HN -0.001 nan 8.300 nan 0.000 0.475 279 A N 0.213 123.067 122.820 0.056 0.000 1.933 279 A HA -0.057 4.263 4.320 0.000 0.000 0.218 279 A C 2.486 180.006 177.584 -0.107 0.000 1.175 279 A CA 1.620 53.641 52.037 -0.026 0.000 0.628 279 A CB -1.817 17.189 19.000 0.011 0.000 0.814 279 A HN 0.503 nan 8.150 nan 0.000 0.444 280 G N -0.439 108.290 108.800 -0.120 0.000 2.440 280 G HA2 -0.233 3.727 3.960 0.000 0.000 0.218 280 G HA3 -0.233 3.727 3.960 0.000 0.000 0.218 280 G C 1.380 176.212 174.900 -0.112 0.000 1.154 280 G CA 1.087 46.116 45.100 -0.117 0.000 0.767 280 G HN 0.455 nan 8.290 nan 0.000 0.552 281 E N 0.827 120.949 120.200 -0.130 0.000 2.110 281 E HA -0.034 4.316 4.350 0.000 0.000 0.193 281 E C 2.873 179.361 176.600 -0.187 0.000 0.988 281 E CA 0.988 57.314 56.400 -0.124 0.000 0.804 281 E CB -0.559 29.085 29.700 -0.092 0.000 0.745 281 E HN 0.378 nan 8.360 nan 0.000 0.458 282 A N 0.525 123.188 122.820 -0.262 0.000 1.930 282 A HA -0.130 4.191 4.320 0.000 0.000 0.217 282 A C 2.425 179.946 177.584 -0.106 0.000 1.175 282 A CA 1.889 53.800 52.037 -0.210 0.000 0.627 282 A CB -0.774 18.102 19.000 -0.207 0.000 0.815 282 A HN 0.235 nan 8.150 nan 0.000 0.443 283 T N -0.684 113.819 114.554 -0.084 0.000 2.708 283 T HA -0.159 4.191 4.350 0.000 0.000 0.266 283 T C 2.082 176.781 174.700 -0.003 0.000 1.037 283 T CA 1.441 63.520 62.100 -0.037 0.000 1.146 283 T CB -0.252 68.592 68.868 -0.039 0.000 0.865 283 T HN 0.512 nan 8.240 nan 0.000 0.435 284 R N 0.547 121.024 120.500 -0.037 0.000 2.096 284 R HA -0.070 4.270 4.340 0.000 0.000 0.240 284 R C 2.436 178.746 176.300 0.016 0.000 1.139 284 R CA 1.345 57.427 56.100 -0.029 0.000 0.952 284 R CB -0.538 29.727 30.300 -0.059 0.000 0.854 284 R HN 0.382 nan 8.270 nan 0.000 0.436 285 L N 0.026 121.236 121.223 -0.022 0.000 2.042 285 L HA -0.186 4.154 4.340 0.000 0.000 0.210 285 L C 2.735 179.608 176.870 0.005 0.000 1.076 285 L CA 1.443 56.271 54.840 -0.019 0.000 0.749 285 L CB -0.608 41.414 42.059 -0.062 0.000 0.893 285 L HN 0.319 nan 8.230 nan 0.000 0.432 286 A N -0.817 122.003 122.820 0.001 0.000 1.933 286 A HA -0.294 4.026 4.320 0.000 0.000 0.218 286 A C 2.196 179.796 177.584 0.027 0.000 1.175 286 A CA 1.518 53.551 52.037 -0.008 0.000 0.628 286 A CB -0.962 18.024 19.000 -0.023 0.000 0.814 286 A HN 0.498 nan 8.150 nan 0.000 0.444 287 Y N 0.143 120.412 120.300 -0.051 0.000 2.256 287 Y HA -0.180 4.370 4.550 0.000 0.000 0.288 287 Y C 2.182 178.066 175.900 -0.027 0.000 1.155 287 Y CA 2.028 60.106 58.100 -0.035 0.000 1.203 287 Y CB -0.201 38.240 38.460 -0.031 0.000 0.980 287 Y HN 0.300 nan 8.280 nan 0.000 0.530 288 M N 0.058 119.753 119.600 0.158 0.000 2.558 288 M HA 0.004 4.484 4.480 0.000 0.000 0.255 288 M C 0.760 177.066 176.300 0.009 0.000 1.113 288 M CA 0.644 56.003 55.300 0.098 0.000 1.097 288 M CB -0.428 32.225 32.600 0.089 0.000 1.426 288 M HN 0.151 nan 8.290 nan 0.000 0.488 289 T N -2.181 112.353 114.554 -0.033 0.000 2.828 289 T HA 0.097 4.447 4.350 0.000 0.000 0.290 289 T C 0.724 175.371 174.700 -0.090 0.000 1.019 289 T CA -0.728 61.337 62.100 -0.058 0.000 1.031 289 T CB 1.202 70.016 68.868 -0.090 0.000 1.001 289 T HN 0.068 nan 8.240 nan 0.000 0.531 290 D N 0.164 120.526 120.400 -0.063 0.000 2.117 290 D HA -0.122 4.518 4.640 0.000 0.000 0.197 290 D C 1.864 178.026 176.300 -0.228 0.000 0.987 290 D CA 1.435 55.428 54.000 -0.011 0.000 0.829 290 D CB -0.188 40.757 40.800 0.241 0.000 0.961 290 D HN 0.898 nan 8.370 nan 0.000 0.460 291 E N 0.918 120.660 120.200 -0.764 0.000 2.070 291 E HA -0.211 4.139 4.350 0.000 0.000 0.197 291 E C 1.963 178.452 176.600 -0.185 0.000 1.004 291 E CA 1.535 57.339 56.400 -0.993 0.000 0.805 291 E CB -0.041 29.105 29.700 -0.923 0.000 0.744 291 E HN 0.170 nan 8.360 nan 0.000 0.451 292 A N 0.174 122.889 122.820 -0.176 0.000 2.015 292 A HA -0.078 4.242 4.320 0.000 0.000 0.219 292 A C 2.340 179.844 177.584 -0.132 0.000 1.163 292 A CA 1.249 53.215 52.037 -0.119 0.000 0.646 292 A CB -0.341 18.544 19.000 -0.192 0.000 0.806 292 A HN 0.233 nan 8.150 nan 0.000 0.448 293 V N -0.117 119.721 119.914 -0.127 0.000 2.307 293 V HA -0.197 3.924 4.120 0.000 0.000 0.245 293 V C 2.543 178.623 176.094 -0.023 0.000 1.045 293 V CA 1.926 64.171 62.300 -0.093 0.000 1.024 293 V CB -0.724 31.066 31.823 -0.056 0.000 0.651 293 V HN 0.500 nan 8.190 nan 0.000 0.449 294 E N 0.810 121.024 120.200 0.025 0.000 2.097 294 E HA -0.230 4.120 4.350 0.000 0.000 0.196 294 E C 2.323 178.883 176.600 -0.066 0.000 1.000 294 E CA 1.813 58.214 56.400 0.000 0.000 0.804 294 E CB -0.663 29.083 29.700 0.077 0.000 0.740 294 E HN 0.609 nan 8.360 nan 0.000 0.454 295 G N 0.413 109.255 108.800 0.070 0.000 2.408 295 G HA2 -0.261 3.699 3.960 0.000 0.000 0.217 295 G HA3 -0.261 3.699 3.960 0.000 0.000 0.217 295 G C 1.793 176.763 174.900 0.117 0.000 1.150 295 G CA 0.621 45.837 45.100 0.195 0.000 0.776 295 G HN 0.183 nan 8.290 nan 0.000 0.542 296 R N -0.070 120.461 120.500 0.051 0.000 2.090 296 R HA -0.033 4.308 4.340 0.000 0.000 0.228 296 R C 2.117 178.476 176.300 0.098 0.000 1.110 296 R CA 1.259 57.391 56.100 0.054 0.000 0.973 296 R CB -0.097 30.174 30.300 -0.047 0.000 0.869 296 R HN 0.211 nan 8.270 nan 0.000 0.440 297 D N 0.333 120.757 120.400 0.041 0.000 2.078 297 D HA -0.141 4.499 4.640 0.000 0.000 0.193 297 D C 1.704 178.021 176.300 0.029 0.000 0.990 297 D CA 1.674 55.690 54.000 0.026 0.000 0.827 297 D CB -0.365 40.432 40.800 -0.004 0.000 0.975 297 D HN 0.249 nan 8.370 nan 0.000 0.451 298 A N 0.068 122.893 122.820 0.009 0.000 2.024 298 A HA -0.186 4.134 4.320 0.000 0.000 0.220 298 A C 2.070 179.687 177.584 0.053 0.000 1.164 298 A CA 1.059 53.091 52.037 -0.008 0.000 0.643 298 A CB -0.887 18.070 19.000 -0.071 0.000 0.806 298 A HN 0.279 nan 8.150 nan 0.000 0.451 299 F N 0.402 120.344 119.950 -0.015 0.000 2.128 299 F HA -0.043 4.484 4.527 0.000 0.000 0.295 299 F C 1.870 177.671 175.800 0.001 0.000 1.100 299 F CA 1.561 59.563 58.000 0.004 0.000 1.260 299 F CB -0.264 38.748 39.000 0.020 0.000 1.009 299 F HN 0.130 nan 8.300 nan 0.000 0.476 300 L N -0.109 121.093 121.223 -0.035 0.000 2.093 300 L HA -0.200 4.140 4.340 0.000 0.000 0.208 300 L C 2.110 178.892 176.870 -0.147 0.000 1.085 300 L CA 1.357 56.124 54.840 -0.122 0.000 0.755 300 L CB -0.841 41.235 42.059 0.027 0.000 0.904 300 L HN 0.210 nan 8.230 nan 0.000 0.435 301 Q N -0.084 119.661 119.800 -0.092 0.000 2.444 301 Q HA -0.073 4.268 4.340 0.000 0.000 0.206 301 Q C 0.357 176.296 176.000 -0.101 0.000 0.948 301 Q CA -0.022 55.732 55.803 -0.081 0.000 0.946 301 Q CB 0.212 28.919 28.738 -0.051 0.000 1.027 301 Q HN 0.185 nan 8.270 nan 0.000 0.513 302 K N 0.348 120.657 120.400 -0.153 0.000 3.104 302 K HA -0.248 4.072 4.320 0.000 0.000 0.285 302 K C -0.361 176.192 176.600 -0.080 0.000 1.136 302 K CA 1.072 57.273 56.287 -0.143 0.000 0.842 302 K CB -0.934 31.483 32.500 -0.138 0.000 1.217 302 K HN 0.412 nan 8.250 nan 0.000 0.467 303 R N -0.658 119.803 120.500 -0.065 0.000 2.553 303 R HA 0.559 4.899 4.340 0.000 0.000 0.263 303 R C -2.519 173.754 176.300 -0.044 0.000 1.066 303 R CA -1.998 54.071 56.100 -0.052 0.000 1.135 303 R CB 0.177 30.442 30.300 -0.059 0.000 1.148 303 R HN -0.229 nan 8.270 nan 0.000 0.558 304 P HA 0.197 nan 4.420 nan 0.000 0.279 304 P C -2.380 174.837 177.300 -0.139 0.000 1.239 304 P CA -1.351 61.716 63.100 -0.055 0.000 0.789 304 P CB 0.314 31.990 31.700 -0.039 0.000 0.933 305 P HA 0.165 nan 4.420 nan 0.000 0.275 305 P C -0.945 175.961 177.300 -0.657 0.000 1.228 305 P CA 0.079 62.857 63.100 -0.537 0.000 0.786 305 P CB 0.613 31.817 31.700 -0.827 0.000 0.927 306 D N 1.385 121.409 120.400 -0.626 0.000 2.414 306 D HA 0.288 4.928 4.640 0.000 0.000 0.232 306 D C -0.281 175.810 176.300 -0.347 0.000 1.070 306 D CA -0.452 53.303 54.000 -0.408 0.000 0.839 306 D CB 0.405 41.076 40.800 -0.215 0.000 1.079 306 D HN 0.312 nan 8.370 nan 0.000 0.521 307 W N 2.445 123.806 121.300 0.102 0.000 3.239 307 W HA 0.121 4.781 4.660 0.000 0.000 0.348 307 W C 1.908 178.458 176.519 0.052 0.000 1.183 307 W CA -0.450 57.012 57.345 0.196 0.000 1.819 307 W CB 0.281 29.848 29.460 0.178 0.000 1.091 307 W HN 0.343 nan 8.180 nan 0.000 0.629 308 S N 1.045 116.792 115.700 0.078 0.000 2.383 308 S HA -0.172 4.298 4.470 0.000 0.000 0.229 308 S C -0.492 174.020 174.600 -0.147 0.000 1.030 308 S CA 1.046 59.235 58.200 -0.019 0.000 1.002 308 S CB -1.877 61.294 63.200 -0.049 0.000 0.829 308 S HN 0.171 nan 8.310 nan 0.000 0.467 309 P HA 0.043 nan 4.420 nan 0.000 0.220 309 P C -0.166 176.851 177.300 -0.471 0.000 1.148 309 P CA 0.691 63.456 63.100 -0.559 0.000 0.803 309 P CB -0.166 30.952 31.700 -0.970 0.000 0.782 310 F N 1.042 121.043 119.950 0.086 0.000 2.404 310 F HA 0.406 4.933 4.527 0.000 0.000 0.354 310 F C -1.853 173.935 175.800 -0.020 0.000 1.122 310 F CA -2.899 55.141 58.000 0.067 0.000 1.080 310 F CB 0.308 39.395 39.000 0.146 0.000 1.131 310 F HN -0.170 nan 8.300 nan 0.000 0.471 311 P HA 0.320 nan 4.420 nan 0.000 0.278 311 P C -0.787 176.364 177.300 -0.248 0.000 1.258 311 P CA -0.903 62.072 63.100 -0.208 0.000 0.811 311 P CB 0.934 32.386 31.700 -0.413 0.000 1.063 312 R N 0.973 121.392 120.500 -0.135 0.000 2.891 312 R HA 0.237 4.577 4.340 0.000 0.000 0.248 312 R C -0.229 176.102 176.300 0.052 0.000 1.439 312 R CA -0.281 55.804 56.100 -0.026 0.000 1.288 312 R CB -1.001 29.312 30.300 0.022 0.000 1.212 312 R HN 0.457 nan 8.270 nan 0.000 0.605 313 Y N 2.608 122.990 120.300 0.138 0.000 2.683 313 Y HA -0.055 4.495 4.550 0.000 0.000 0.340 313 Y C 0.638 176.640 175.900 0.170 0.000 1.245 313 Y CA 0.316 58.476 58.100 0.100 0.000 1.485 313 Y CB 0.290 38.748 38.460 -0.002 0.000 1.328 313 Y HN 0.361 nan 8.280 nan 0.000 0.603 314 F N 0.000 120.062 119.950 0.186 0.000 2.286 314 F HA 0.000 4.527 4.527 0.000 0.000 0.279 314 F CA 0.000 58.059 58.000 0.098 0.000 1.383 314 F CB 0.000 39.036 39.000 0.060 0.000 1.145 314 F HN 0.000 nan 8.300 nan 0.000 0.574