REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1q52_1_H DATA FIRST_RESID 18 DATA SEQUENCE NPFDAKAWRL VDGFDDLTDI TYHRHVDDAT VRVAFNRPEV RNAFRPHTVD DATA SEQUENCE ELYRVLDHAR MSPDVGVVLL TGNGPSPKDG GWAFCSGGDX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXHIL EVQRLIRFMP KVVICLVNGW AAGGGHSLHV DATA SEQUENCE VCDLTLASRE YARFKQTDAD VGSFDGGYGS AYLARQVGQK FAREIFFLGR DATA SEQUENCE TYTAEQMHQM GAVNAVAEHA ELETVGLQWA AEINAKSPQA QRMLKFAFNL DATA SEQUENCE LDDGLVGQQL FAGEATRLAY MTDEAVEGRD AFLQKRPPDW SPFPRYF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 18 N HA 0.000 nan 4.740 nan 0.000 0.220 18 N C 0.000 175.555 175.510 0.076 0.000 1.280 18 N CA 0.000 53.208 53.050 0.263 0.000 0.885 18 N CB 0.000 38.710 38.487 0.372 0.000 1.341 19 P HA 0.024 nan 4.420 nan 0.000 0.218 19 P C 0.288 177.640 177.300 0.087 0.000 1.149 19 P CA 0.668 63.696 63.100 -0.121 0.000 0.817 19 P CB 0.038 31.561 31.700 -0.296 0.000 0.785 20 F N 1.589 121.554 119.950 0.025 0.000 2.506 20 F HA 0.210 4.738 4.527 0.001 0.000 0.371 20 F C 0.207 176.068 175.800 0.103 0.000 1.078 20 F CA -1.141 56.894 58.000 0.059 0.000 1.195 20 F CB -0.023 38.995 39.000 0.030 0.000 1.099 20 F HN -0.238 nan 8.300 nan 0.000 0.548 21 D N 5.330 125.430 120.400 -0.501 0.000 2.454 21 D HA 0.367 5.007 4.640 0.001 0.000 0.225 21 D C 0.655 176.495 176.300 -0.767 0.000 1.081 21 D CA -0.080 53.645 54.000 -0.457 0.000 0.864 21 D CB 1.398 42.094 40.800 -0.174 0.000 1.040 21 D HN 0.639 nan 8.370 nan 0.000 0.517 22 A N 4.466 126.814 122.820 -0.787 0.000 2.019 22 A HA -0.149 4.172 4.320 0.001 0.000 0.219 22 A C 1.870 179.316 177.584 -0.230 0.000 1.164 22 A CA 1.092 52.801 52.037 -0.547 0.000 0.644 22 A CB -0.233 18.708 19.000 -0.098 0.000 0.805 22 A HN 0.594 nan 8.150 nan 0.000 0.449 23 K N -0.336 119.929 120.400 -0.224 0.000 2.362 23 K HA 0.025 4.345 4.320 0.001 0.000 0.200 23 K C 1.787 178.224 176.600 -0.273 0.000 1.046 23 K CA 0.847 57.026 56.287 -0.180 0.000 0.952 23 K CB -0.169 32.244 32.500 -0.145 0.000 0.753 23 K HN 0.450 nan 8.250 nan 0.000 0.466 24 A N -0.092 122.484 122.820 -0.406 0.000 2.218 24 A HA 0.035 4.356 4.320 0.001 0.000 0.209 24 A C -0.268 176.656 177.584 -1.101 0.000 1.168 24 A CA 0.067 51.628 52.037 -0.793 0.000 0.804 24 A CB -0.046 18.471 19.000 -0.805 0.000 0.834 24 A HN 0.244 nan 8.150 nan 0.000 0.482 25 W N -1.055 120.117 121.300 -0.213 0.000 2.950 25 W HA 0.708 5.369 4.660 0.001 0.000 0.340 25 W C -0.091 176.454 176.519 0.044 0.000 1.139 25 W CA -0.775 56.536 57.345 -0.056 0.000 1.188 25 W CB 1.257 30.708 29.460 -0.015 0.000 1.426 25 W HN -0.199 nan 8.180 nan 0.000 0.531 26 R N 1.698 122.435 120.500 0.395 0.000 2.744 26 R HA 0.508 4.849 4.340 0.001 0.000 0.279 26 R C -0.871 175.589 176.300 0.268 0.000 0.977 26 R CA -1.349 54.919 56.100 0.281 0.000 0.906 26 R CB 1.749 32.118 30.300 0.116 0.000 1.197 26 R HN 0.550 nan 8.270 nan 0.000 0.463 27 L N 1.536 122.849 121.223 0.150 0.000 2.485 27 L HA 0.121 4.461 4.340 0.001 0.000 0.275 27 L C 0.309 177.113 176.870 -0.111 0.000 1.207 27 L CA -0.220 54.572 54.840 -0.081 0.000 0.855 27 L CB 0.395 42.416 42.059 -0.065 0.000 1.114 27 L HN 0.148 nan 8.230 nan 0.000 0.485 28 V N 2.359 122.102 119.914 -0.286 0.000 2.488 28 V HA 0.027 4.148 4.120 0.001 0.000 0.277 28 V C -0.141 175.924 176.094 -0.049 0.000 1.046 28 V CA -0.712 61.414 62.300 -0.291 0.000 0.986 28 V CB 0.951 32.249 31.823 -0.876 0.000 0.989 28 V HN 0.634 nan 8.190 nan 0.000 0.475 29 D N 3.811 124.220 120.400 0.014 0.000 2.488 29 D HA 0.399 5.040 4.640 0.001 0.000 0.238 29 D C 1.161 177.507 176.300 0.077 0.000 1.138 29 D CA 1.384 55.413 54.000 0.048 0.000 0.873 29 D CB 0.814 41.636 40.800 0.036 0.000 1.183 29 D HN 0.933 nan 8.370 nan 0.000 0.458 30 G N 0.689 109.483 108.800 -0.010 0.000 2.184 30 G HA2 -0.254 3.707 3.960 0.001 0.000 0.206 30 G HA3 -0.254 3.707 3.960 0.001 0.000 0.206 30 G C 0.328 174.951 174.900 -0.462 0.000 0.995 30 G CA -0.527 44.443 45.100 -0.217 0.000 0.651 30 G HN 0.384 nan 8.290 nan 0.000 0.511 31 F N 1.681 121.596 119.950 -0.058 0.000 2.908 31 F HA 0.333 4.861 4.527 0.001 0.000 0.328 31 F C 1.173 176.954 175.800 -0.031 0.000 1.211 31 F CA -0.269 57.709 58.000 -0.037 0.000 1.291 31 F CB 0.741 39.730 39.000 -0.017 0.000 0.962 31 F HN -0.009 nan 8.300 nan 0.000 0.505 32 D N -0.179 120.254 120.400 0.055 0.000 2.264 32 D HA -0.172 4.468 4.640 0.001 0.000 0.208 32 D C 1.673 178.000 176.300 0.045 0.000 0.966 32 D CA 1.231 55.255 54.000 0.040 0.000 0.864 32 D CB -0.144 40.664 40.800 0.013 0.000 0.933 32 D HN 0.342 nan 8.370 nan 0.000 0.499 33 D N 0.391 120.819 120.400 0.047 0.000 2.349 33 D HA -0.069 4.572 4.640 0.001 0.000 0.224 33 D C 0.526 176.884 176.300 0.097 0.000 1.029 33 D CA -0.095 53.940 54.000 0.057 0.000 0.879 33 D CB -0.441 40.384 40.800 0.042 0.000 0.906 33 D HN 0.215 nan 8.370 nan 0.000 0.528 34 L N 1.312 122.602 121.223 0.112 0.000 2.490 34 L HA 0.105 4.446 4.340 0.001 0.000 0.274 34 L C 1.697 178.626 176.870 0.097 0.000 1.201 34 L CA 0.380 55.288 54.840 0.112 0.000 0.869 34 L CB 0.729 42.839 42.059 0.084 0.000 1.123 34 L HN 0.059 nan 8.230 nan 0.000 0.484 35 T N -3.772 110.868 114.554 0.144 0.000 2.978 35 T HA 0.106 4.457 4.350 0.001 0.000 0.248 35 T C 0.764 175.521 174.700 0.096 0.000 1.018 35 T CA -0.039 62.132 62.100 0.118 0.000 1.026 35 T CB 0.282 69.234 68.868 0.140 0.000 1.032 35 T HN 0.494 nan 8.240 nan 0.000 0.485 36 D N 0.316 120.775 120.400 0.097 0.000 2.469 36 D HA 0.375 5.016 4.640 0.001 0.000 0.213 36 D C -0.243 176.067 176.300 0.018 0.000 1.135 36 D CA -0.046 54.003 54.000 0.081 0.000 0.834 36 D CB 0.839 41.711 40.800 0.119 0.000 1.009 36 D HN 0.328 nan 8.370 nan 0.000 0.507 37 I N 0.706 121.247 120.570 -0.048 0.000 2.802 37 I HA 0.239 4.410 4.170 0.001 0.000 0.298 37 I C 0.069 176.117 176.117 -0.116 0.000 1.176 37 I CA -0.712 60.502 61.300 -0.145 0.000 1.025 37 I CB 1.877 39.739 38.000 -0.230 0.000 1.243 37 I HN -0.202 nan 8.210 nan 0.000 0.424 38 T N 1.565 116.036 114.554 -0.138 0.000 2.940 38 T HA 0.676 5.027 4.350 0.001 0.000 0.288 38 T C -1.189 173.442 174.700 -0.116 0.000 1.033 38 T CA -0.663 61.363 62.100 -0.123 0.000 1.033 38 T CB 2.403 71.231 68.868 -0.067 0.000 1.079 38 T HN 0.409 nan 8.240 nan 0.000 0.496 39 Y N 1.476 121.527 120.300 -0.415 0.000 2.301 39 Y HA 0.472 5.023 4.550 0.001 0.000 0.325 39 Y C -1.586 174.042 175.900 -0.454 0.000 1.103 39 Y CA -1.516 56.338 58.100 -0.410 0.000 1.182 39 Y CB 0.677 38.814 38.460 -0.538 0.000 1.139 39 Y HN 0.973 nan 8.280 nan 0.000 0.443 40 H N 2.884 121.913 119.070 -0.069 0.000 2.679 40 H HA 0.751 5.308 4.556 0.001 0.000 0.367 40 H C -0.898 174.499 175.328 0.114 0.000 1.162 40 H CA -1.039 55.001 56.048 -0.013 0.000 1.181 40 H CB 1.749 31.579 29.762 0.113 0.000 1.693 40 H HN 0.490 nan 8.280 nan 0.000 0.538 41 R N 0.921 121.620 120.500 0.332 0.000 2.589 41 R HA 0.243 4.583 4.340 0.001 0.000 0.293 41 R C -0.885 175.697 176.300 0.470 0.000 0.963 41 R CA -0.613 55.709 56.100 0.372 0.000 0.905 41 R CB 0.538 30.906 30.300 0.113 0.000 1.144 41 R HN 0.747 nan 8.270 nan 0.000 0.459 42 H N 3.515 122.713 119.070 0.213 0.000 2.790 42 H HA 0.013 4.570 4.556 0.001 0.000 0.358 42 H C 1.055 176.275 175.328 -0.180 0.000 1.103 42 H CA 0.954 56.807 56.048 -0.324 0.000 1.426 42 H CB 1.296 30.760 29.762 -0.497 0.000 1.424 42 H HN 0.570 nan 8.280 nan 0.000 0.599 43 V N 1.274 120.749 119.914 -0.732 0.000 2.490 43 V HA -0.147 3.973 4.120 0.001 0.000 0.250 43 V C 0.789 176.782 176.094 -0.167 0.000 1.061 43 V CA 2.026 64.102 62.300 -0.374 0.000 1.064 43 V CB -0.035 31.544 31.823 -0.405 0.000 0.670 43 V HN 0.691 nan 8.190 nan 0.000 0.461 44 D N -1.326 119.055 120.400 -0.032 0.000 2.403 44 D HA 0.169 4.810 4.640 0.001 0.000 0.280 44 D C 0.010 176.384 176.300 0.125 0.000 1.091 44 D CA 0.163 54.208 54.000 0.074 0.000 0.884 44 D CB 0.359 41.193 40.800 0.057 0.000 1.427 44 D HN 0.467 nan 8.370 nan 0.000 0.504 45 D N 0.547 121.093 120.400 0.243 0.000 2.277 45 D HA 0.429 5.069 4.640 0.001 0.000 0.250 45 D C 0.213 176.539 176.300 0.044 0.000 1.032 45 D CA -0.497 53.509 54.000 0.010 0.000 0.947 45 D CB 1.335 41.965 40.800 -0.283 0.000 1.159 45 D HN -0.119 nan 8.370 nan 0.000 0.460 46 A N 0.941 123.775 122.820 0.023 0.000 3.033 46 A HA 0.361 4.682 4.320 0.001 0.000 0.250 46 A C -0.055 177.575 177.584 0.077 0.000 1.633 46 A CA 0.039 52.108 52.037 0.052 0.000 1.290 46 A CB -0.697 18.323 19.000 0.032 0.000 1.048 46 A HN 0.323 nan 8.150 nan 0.000 0.648 47 T N -0.067 114.560 114.554 0.122 0.000 2.912 47 T HA 0.560 4.911 4.350 0.001 0.000 0.299 47 T C -0.277 174.647 174.700 0.372 0.000 1.052 47 T CA -0.322 61.893 62.100 0.192 0.000 0.996 47 T CB 1.775 70.722 68.868 0.132 0.000 1.070 47 T HN 0.717 nan 8.240 nan 0.000 0.465 48 V N 0.642 120.773 119.914 0.360 0.000 2.960 48 V HA 0.809 4.930 4.120 0.001 0.000 0.315 48 V C -0.518 175.728 176.094 0.253 0.000 1.087 48 V CA -1.323 61.225 62.300 0.413 0.000 0.982 48 V CB 2.004 34.060 31.823 0.388 0.000 1.039 48 V HN 0.858 nan 8.190 nan 0.000 0.437 49 R N 1.553 122.069 120.500 0.027 0.000 2.439 49 R HA 0.774 5.115 4.340 0.001 0.000 0.310 49 R C -1.968 174.275 176.300 -0.095 0.000 0.955 49 R CA -0.419 55.507 56.100 -0.291 0.000 0.853 49 R CB 1.926 31.566 30.300 -1.101 0.000 1.171 49 R HN 0.764 nan 8.270 nan 0.000 0.449 50 V N 3.281 123.124 119.914 -0.119 0.000 2.487 50 V HA 0.776 4.897 4.120 0.001 0.000 0.298 50 V C -0.617 175.349 176.094 -0.213 0.000 1.028 50 V CA -0.652 61.535 62.300 -0.188 0.000 0.860 50 V CB 1.584 33.239 31.823 -0.280 0.000 0.991 50 V HN 0.920 nan 8.190 nan 0.000 0.427 51 A N 4.082 126.749 122.820 -0.256 0.000 2.455 51 A HA 0.841 5.162 4.320 0.001 0.000 0.300 51 A C -0.952 176.456 177.584 -0.294 0.000 1.040 51 A CA -0.557 51.353 52.037 -0.211 0.000 0.697 51 A CB 0.915 19.840 19.000 -0.125 0.000 1.265 51 A HN 0.586 nan 8.150 nan 0.000 0.407 52 F N 1.557 121.479 119.950 -0.046 0.000 2.578 52 F HA 0.154 4.681 4.527 0.001 0.000 0.376 52 F C 1.299 177.066 175.800 -0.055 0.000 1.085 52 F CA 0.926 58.886 58.000 -0.068 0.000 1.260 52 F CB 0.687 39.620 39.000 -0.112 0.000 1.095 52 F HN 0.696 nan 8.300 nan 0.000 0.573 53 N N 2.679 121.439 118.700 0.100 0.000 2.541 53 N HA 0.221 4.962 4.740 0.001 0.000 0.297 53 N C -0.681 174.855 175.510 0.043 0.000 1.503 53 N CA -0.244 52.827 53.050 0.035 0.000 0.919 53 N CB 0.155 38.635 38.487 -0.011 0.000 1.305 53 N HN 0.454 nan 8.380 nan 0.000 0.501 54 R N 0.337 120.873 120.500 0.060 0.000 2.881 54 R HA 0.259 4.600 4.340 0.001 0.000 0.331 54 R C -1.854 174.434 176.300 -0.020 0.000 1.207 54 R CA -1.194 54.919 56.100 0.020 0.000 1.265 54 R CB 0.969 31.288 30.300 0.032 0.000 1.351 54 R HN 0.212 nan 8.270 nan 0.000 0.613 55 P HA -0.209 nan 4.420 nan 0.000 0.222 55 P C 0.931 178.176 177.300 -0.092 0.000 1.147 55 P CA 1.215 64.273 63.100 -0.070 0.000 0.790 55 P CB 0.339 31.976 31.700 -0.104 0.000 0.780 56 E N 0.325 120.478 120.200 -0.078 0.000 2.347 56 E HA -0.045 4.306 4.350 0.001 0.000 0.196 56 E C 0.984 177.534 176.600 -0.083 0.000 1.008 56 E CA 0.823 57.175 56.400 -0.080 0.000 0.852 56 E CB -0.656 29.006 29.700 -0.063 0.000 0.783 56 E HN 0.124 nan 8.360 nan 0.000 0.505 57 V N 1.716 121.581 119.914 -0.082 0.000 2.988 57 V HA 0.208 4.328 4.120 0.001 0.000 0.356 57 V C 0.181 176.197 176.094 -0.129 0.000 1.380 57 V CA -0.334 61.906 62.300 -0.100 0.000 1.184 57 V CB -0.809 30.964 31.823 -0.083 0.000 1.204 57 V HN 0.201 nan 8.190 nan 0.000 0.530 58 R N 1.343 121.773 120.500 -0.118 0.000 3.525 58 R HA -0.204 4.137 4.340 0.001 0.000 0.276 58 R C 0.335 176.554 176.300 -0.135 0.000 1.116 58 R CA 0.622 56.653 56.100 -0.115 0.000 0.745 58 R CB -1.745 28.450 30.300 -0.174 0.000 1.185 58 R HN 0.600 nan 8.270 nan 0.000 0.454 59 N N -2.151 116.481 118.700 -0.113 0.000 2.721 59 N HA -0.207 4.533 4.740 0.001 0.000 0.249 59 N C 0.046 175.371 175.510 -0.309 0.000 1.072 59 N CA 1.458 54.421 53.050 -0.145 0.000 0.710 59 N CB -0.817 37.604 38.487 -0.110 0.000 0.993 59 N HN 0.641 nan 8.380 nan 0.000 0.547 60 A N 0.197 122.856 122.820 -0.268 0.000 2.445 60 A HA 0.457 4.778 4.320 0.001 0.000 0.242 60 A C 0.413 177.849 177.584 -0.247 0.000 1.075 60 A CA -0.270 51.542 52.037 -0.375 0.000 0.777 60 A CB 0.039 18.849 19.000 -0.316 0.000 1.013 60 A HN 0.300 nan 8.150 nan 0.000 0.493 61 F N 0.730 120.567 119.950 -0.188 0.000 2.421 61 F HA 0.728 5.256 4.527 0.001 0.000 0.337 61 F C 0.480 176.262 175.800 -0.030 0.000 1.105 61 F CA -1.188 56.768 58.000 -0.073 0.000 1.049 61 F CB 0.966 39.950 39.000 -0.027 0.000 1.139 61 F HN 0.759 nan 8.300 nan 0.000 0.479 62 R N 2.404 123.044 120.500 0.234 0.000 2.782 62 R HA 0.606 4.946 4.340 0.001 0.000 0.258 62 R C -2.519 173.912 176.300 0.218 0.000 1.055 62 R CA -1.826 54.384 56.100 0.183 0.000 1.065 62 R CB 0.517 30.887 30.300 0.116 0.000 1.172 62 R HN 0.273 nan 8.270 nan 0.000 0.510 63 P HA -0.218 nan 4.420 nan 0.000 0.216 63 P C 0.877 178.272 177.300 0.159 0.000 1.150 63 P CA 1.579 64.779 63.100 0.168 0.000 0.843 63 P CB -0.119 31.667 31.700 0.143 0.000 0.787 64 H N -0.789 118.335 119.070 0.089 0.000 2.387 64 H HA -0.090 4.467 4.556 0.001 0.000 0.299 64 H C 1.540 176.909 175.328 0.068 0.000 1.090 64 H CA 2.257 58.349 56.048 0.073 0.000 1.332 64 H CB -0.782 29.013 29.762 0.055 0.000 1.386 64 H HN -0.029 nan 8.280 nan 0.000 0.516 65 T N -0.237 114.331 114.554 0.025 0.000 2.746 65 T HA -0.144 4.207 4.350 0.001 0.000 0.267 65 T C 2.235 176.878 174.700 -0.095 0.000 1.039 65 T CA 1.506 63.607 62.100 0.001 0.000 1.142 65 T CB -0.530 68.466 68.868 0.212 0.000 0.866 65 T HN 0.168 nan 8.240 nan 0.000 0.444 66 V N 2.179 122.033 119.914 -0.100 0.000 2.295 66 V HA -0.173 3.947 4.120 0.001 0.000 0.246 66 V C 2.398 178.279 176.094 -0.354 0.000 1.049 66 V CA 1.696 63.825 62.300 -0.285 0.000 1.024 66 V CB -0.658 30.970 31.823 -0.324 0.000 0.648 66 V HN 0.389 nan 8.190 nan 0.000 0.447 67 D N 0.169 120.459 120.400 -0.185 0.000 2.104 67 D HA -0.183 4.458 4.640 0.001 0.000 0.194 67 D C 2.242 178.492 176.300 -0.083 0.000 0.994 67 D CA 1.565 55.539 54.000 -0.043 0.000 0.830 67 D CB -0.227 40.596 40.800 0.038 0.000 0.959 67 D HN 0.572 nan 8.370 nan 0.000 0.452 68 E N -0.046 120.028 120.200 -0.210 0.000 2.077 68 E HA -0.148 4.202 4.350 0.001 0.000 0.193 68 E C 2.124 178.622 176.600 -0.170 0.000 0.989 68 E CA 0.242 56.539 56.400 -0.171 0.000 0.800 68 E CB -0.104 29.451 29.700 -0.242 0.000 0.746 68 E HN 0.099 nan 8.360 nan 0.000 0.452 69 L N 0.512 121.600 121.223 -0.225 0.000 2.012 69 L HA -0.222 4.119 4.340 0.001 0.000 0.210 69 L C 2.196 178.917 176.870 -0.249 0.000 1.073 69 L CA 1.767 56.431 54.840 -0.293 0.000 0.748 69 L CB -0.808 41.065 42.059 -0.310 0.000 0.891 69 L HN 0.129 nan 8.230 nan 0.000 0.431 70 Y N 0.170 120.300 120.300 -0.283 0.000 2.053 70 Y HA -0.323 4.227 4.550 0.001 0.000 0.277 70 Y C 2.863 178.698 175.900 -0.109 0.000 1.159 70 Y CA 2.206 60.186 58.100 -0.200 0.000 1.125 70 Y CB -0.165 38.172 38.460 -0.205 0.000 0.969 70 Y HN 0.122 nan 8.280 nan 0.000 0.492 71 R N -0.519 120.069 120.500 0.148 0.000 2.096 71 R HA -0.197 4.143 4.340 0.001 0.000 0.240 71 R C 2.150 178.471 176.300 0.035 0.000 1.139 71 R CA 1.873 58.072 56.100 0.165 0.000 0.952 71 R CB -0.858 29.569 30.300 0.212 0.000 0.854 71 R HN 0.319 nan 8.270 nan 0.000 0.436 72 V N 1.427 121.218 119.914 -0.205 0.000 2.295 72 V HA -0.237 3.884 4.120 0.001 0.000 0.246 72 V C 2.408 178.151 176.094 -0.586 0.000 1.049 72 V CA 1.623 63.536 62.300 -0.645 0.000 1.024 72 V CB -0.386 30.924 31.823 -0.855 0.000 0.648 72 V HN 0.289 nan 8.190 nan 0.000 0.447 73 L N -0.119 120.831 121.223 -0.455 0.000 2.093 73 L HA -0.179 4.161 4.340 0.001 0.000 0.208 73 L C 2.348 179.050 176.870 -0.280 0.000 1.085 73 L CA 1.714 56.331 54.840 -0.372 0.000 0.755 73 L CB -0.585 41.250 42.059 -0.373 0.000 0.904 73 L HN 0.382 nan 8.230 nan 0.000 0.435 74 D N -0.838 119.383 120.400 -0.298 0.000 2.117 74 D HA -0.250 4.391 4.640 0.001 0.000 0.198 74 D C 2.163 178.451 176.300 -0.020 0.000 0.982 74 D CA 1.082 54.971 54.000 -0.186 0.000 0.828 74 D CB -0.013 40.703 40.800 -0.140 0.000 0.967 74 D HN 0.277 nan 8.370 nan 0.000 0.464 75 H N 0.214 119.268 119.070 -0.026 0.000 2.319 75 H HA -0.117 4.440 4.556 0.001 0.000 0.299 75 H C 1.808 177.191 175.328 0.092 0.000 1.092 75 H CA 1.944 58.057 56.048 0.109 0.000 1.302 75 H CB -0.223 29.723 29.762 0.307 0.000 1.373 75 H HN 0.173 nan 8.280 nan 0.000 0.497 76 A N 1.743 124.635 122.820 0.119 0.000 1.883 76 A HA -0.223 4.098 4.320 0.001 0.000 0.217 76 A C 2.647 180.231 177.584 0.000 0.000 1.186 76 A CA 1.823 53.919 52.037 0.098 0.000 0.624 76 A CB -0.837 18.178 19.000 0.025 0.000 0.822 76 A HN 0.525 nan 8.150 nan 0.000 0.444 77 R N -0.767 119.709 120.500 -0.040 0.000 2.103 77 R HA -0.120 4.221 4.340 0.001 0.000 0.242 77 R C 1.759 178.043 176.300 -0.026 0.000 1.142 77 R CA 2.091 58.173 56.100 -0.030 0.000 0.960 77 R CB -0.291 29.984 30.300 -0.042 0.000 0.858 77 R HN 0.551 nan 8.270 nan 0.000 0.439 78 M N 0.487 120.053 119.600 -0.056 0.000 2.561 78 M HA 0.069 4.550 4.480 0.001 0.000 0.238 78 M C -0.139 176.103 176.300 -0.098 0.000 1.131 78 M CA 0.179 55.440 55.300 -0.065 0.000 1.046 78 M CB 0.784 33.347 32.600 -0.061 0.000 1.532 78 M HN -0.066 nan 8.290 nan 0.000 0.497 79 S N 2.507 118.145 115.700 -0.103 0.000 2.399 79 S HA 0.182 4.653 4.470 0.001 0.000 0.301 79 S C -1.444 173.146 174.600 -0.016 0.000 1.093 79 S CA -1.131 57.022 58.200 -0.078 0.000 1.077 79 S CB 0.568 63.743 63.200 -0.040 0.000 0.980 79 S HN 0.192 nan 8.310 nan 0.000 0.494 80 P HA -0.070 nan 4.420 nan 0.000 0.226 80 P C 0.423 177.730 177.300 0.011 0.000 1.153 80 P CA 0.879 63.980 63.100 0.000 0.000 0.777 80 P CB 0.048 31.748 31.700 -0.001 0.000 0.794 81 D N -0.798 119.614 120.400 0.020 0.000 2.342 81 D HA 0.057 4.697 4.640 0.001 0.000 0.221 81 D C 0.082 176.408 176.300 0.043 0.000 1.101 81 D CA -0.444 53.573 54.000 0.029 0.000 0.837 81 D CB -0.326 40.494 40.800 0.033 0.000 0.938 81 D HN -0.026 nan 8.370 nan 0.000 0.508 82 V N 0.881 120.823 119.914 0.046 0.000 2.357 82 V HA 0.563 4.683 4.120 0.001 0.000 0.284 82 V C 1.296 177.417 176.094 0.045 0.000 1.018 82 V CA -0.370 61.969 62.300 0.066 0.000 0.841 82 V CB 1.497 33.378 31.823 0.097 0.000 0.991 82 V HN 0.248 nan 8.190 nan 0.000 0.437 83 G N 3.945 112.771 108.800 0.043 0.000 2.545 83 G HA2 0.242 4.203 3.960 0.001 0.000 0.212 83 G HA3 0.242 4.203 3.960 0.001 0.000 0.212 83 G C 0.262 175.182 174.900 0.033 0.000 1.144 83 G CA 0.349 45.465 45.100 0.027 0.000 0.813 83 G HN 0.500 nan 8.290 nan 0.000 0.531 84 V N 0.417 120.365 119.914 0.056 0.000 2.841 84 V HA 0.513 4.633 4.120 0.001 0.000 0.310 84 V C -0.942 175.204 176.094 0.087 0.000 1.090 84 V CA -0.774 61.564 62.300 0.063 0.000 0.930 84 V CB 2.431 34.296 31.823 0.070 0.000 1.014 84 V HN -0.089 nan 8.190 nan 0.000 0.425 85 V N 5.333 125.285 119.914 0.063 0.000 2.384 85 V HA 0.492 4.612 4.120 0.001 0.000 0.287 85 V C -0.340 175.781 176.094 0.045 0.000 1.020 85 V CA -0.481 61.852 62.300 0.055 0.000 0.850 85 V CB 1.593 33.418 31.823 0.003 0.000 0.987 85 V HN 0.636 nan 8.190 nan 0.000 0.436 86 L N 5.919 127.176 121.223 0.057 0.000 2.264 86 L HA 0.583 4.924 4.340 0.001 0.000 0.289 86 L C -0.595 176.264 176.870 -0.019 0.000 1.044 86 L CA -0.527 54.327 54.840 0.024 0.000 0.807 86 L CB 1.363 43.456 42.059 0.057 0.000 1.192 86 L HN 0.450 nan 8.230 nan 0.000 0.425 87 L N 3.540 124.756 121.223 -0.012 0.000 2.305 87 L HA 0.745 5.085 4.340 0.001 0.000 0.284 87 L C -0.192 176.745 176.870 0.111 0.000 1.013 87 L CA 0.620 55.477 54.840 0.029 0.000 0.819 87 L CB 1.766 43.861 42.059 0.060 0.000 1.227 87 L HN 0.682 nan 8.230 nan 0.000 0.417 88 T N 2.353 117.033 114.554 0.210 0.000 2.598 88 T HA 0.848 5.199 4.350 0.001 0.000 0.289 88 T C -0.948 174.067 174.700 0.525 0.000 1.056 88 T CA -0.169 62.133 62.100 0.337 0.000 1.088 88 T CB 1.248 70.172 68.868 0.094 0.000 1.519 88 T HN 0.827 nan 8.240 nan 0.000 0.488 89 G N 1.301 110.380 108.800 0.465 0.000 2.620 89 G HA2 0.582 4.543 3.960 0.001 0.000 0.301 89 G HA3 0.582 4.543 3.960 0.001 0.000 0.301 89 G C -1.319 173.719 174.900 0.231 0.000 1.347 89 G CA -0.590 44.726 45.100 0.359 0.000 0.971 89 G HN 0.617 nan 8.290 nan 0.000 0.488 90 N N -0.458 118.321 118.700 0.132 0.000 2.515 90 N HA 0.756 5.496 4.740 0.001 0.000 0.279 90 N C 0.462 176.034 175.510 0.104 0.000 1.164 90 N CA 0.398 53.491 53.050 0.071 0.000 0.982 90 N CB 1.907 40.361 38.487 -0.055 0.000 1.170 90 N HN 0.941 nan 8.380 nan 0.000 0.474 91 G N -0.053 108.801 108.800 0.090 0.000 2.490 91 G HA2 0.428 4.389 3.960 0.001 0.000 0.308 91 G HA3 0.428 4.389 3.960 0.001 0.000 0.308 91 G C -3.048 171.510 174.900 -0.569 0.000 1.286 91 G CA -0.516 44.412 45.100 -0.287 0.000 0.825 91 G HN 0.375 nan 8.290 nan 0.000 0.479 92 P HA 0.410 nan 4.420 nan 0.000 0.297 92 P C 0.049 177.013 177.300 -0.561 0.000 1.307 92 P CA -0.249 62.099 63.100 -1.253 0.000 0.773 92 P CB 1.267 32.064 31.700 -1.505 0.000 1.265 93 S N 0.781 116.218 115.700 -0.438 0.000 2.537 93 S HA 0.093 4.564 4.470 0.001 0.000 0.286 93 S C -1.271 173.201 174.600 -0.214 0.000 1.299 93 S CA -0.976 57.075 58.200 -0.249 0.000 1.067 93 S CB -0.457 62.628 63.200 -0.190 0.000 0.864 93 S HN 0.280 nan 8.310 nan 0.000 0.494 94 P HA 0.048 nan 4.420 nan 0.000 0.241 94 P C 0.708 177.952 177.300 -0.093 0.000 1.191 94 P CA 0.561 63.593 63.100 -0.114 0.000 0.771 94 P CB 0.219 31.867 31.700 -0.087 0.000 0.929 95 K N 0.591 120.934 120.400 -0.095 0.000 2.005 95 K HA -0.075 4.245 4.320 0.001 0.000 0.206 95 K C 1.114 177.670 176.600 -0.074 0.000 1.044 95 K CA 1.856 58.097 56.287 -0.076 0.000 0.942 95 K CB -0.122 32.334 32.500 -0.073 0.000 0.727 95 K HN 0.230 nan 8.250 nan 0.000 0.439 96 D N -2.218 118.129 120.400 -0.089 0.000 2.540 96 D HA 0.096 4.736 4.640 0.001 0.000 0.229 96 D C 0.802 177.047 176.300 -0.091 0.000 1.250 96 D CA 0.424 54.381 54.000 -0.073 0.000 0.817 96 D CB 0.612 41.379 40.800 -0.054 0.000 1.060 96 D HN 0.290 nan 8.370 nan 0.000 0.508 97 G N -0.145 108.564 108.800 -0.151 0.000 2.168 97 G HA2 -0.181 3.780 3.960 0.001 0.000 0.263 97 G HA3 -0.181 3.780 3.960 0.001 0.000 0.263 97 G C 0.724 175.430 174.900 -0.323 0.000 0.977 97 G CA 0.210 45.178 45.100 -0.219 0.000 0.659 97 G HN 0.809 nan 8.290 nan 0.000 0.533 98 G N -1.461 107.191 108.800 -0.245 0.000 2.599 98 G HA2 0.435 4.396 3.960 0.001 0.000 0.264 98 G HA3 0.435 4.396 3.960 0.001 0.000 0.264 98 G C -0.364 174.313 174.900 -0.372 0.000 1.200 98 G CA -0.542 44.454 45.100 -0.173 0.000 0.896 98 G HN 0.355 nan 8.290 nan 0.000 0.536 99 W N -0.388 120.860 121.300 -0.087 0.000 2.587 99 W HA 0.615 5.276 4.660 0.001 0.000 0.324 99 W C 0.031 176.621 176.519 0.117 0.000 1.040 99 W CA -0.430 56.872 57.345 -0.072 0.000 1.222 99 W CB 2.384 31.674 29.460 -0.283 0.000 1.381 99 W HN 0.725 nan 8.180 nan 0.000 0.483 100 A N 3.445 126.481 122.820 0.360 0.000 2.422 100 A HA 0.547 4.868 4.320 0.001 0.000 0.302 100 A C -0.644 177.121 177.584 0.301 0.000 1.041 100 A CA -0.575 51.651 52.037 0.316 0.000 0.708 100 A CB 0.878 19.982 19.000 0.173 0.000 1.257 100 A HN 0.721 nan 8.150 nan 0.000 0.414 101 F N 2.096 122.129 119.950 0.138 0.000 2.104 101 F HA 0.377 4.905 4.527 0.001 0.000 0.288 101 F C 0.629 176.468 175.800 0.066 0.000 1.107 101 F CA 0.437 58.509 58.000 0.119 0.000 1.208 101 F CB 0.019 39.048 39.000 0.048 0.000 1.033 101 F HN 0.829 nan 8.300 nan 0.000 0.478 102 C N 1.465 120.420 119.300 -0.575 0.000 3.094 102 C HA 0.446 4.906 4.460 0.001 0.000 0.414 102 C C 0.602 175.350 174.990 -0.402 0.000 0.993 102 C CA -0.140 58.365 59.018 -0.853 0.000 1.217 102 C CB 0.115 26.891 27.740 -1.606 0.000 1.603 102 C HN 0.608 nan 8.230 nan 0.000 0.564 103 S N 3.828 119.305 115.700 -0.371 0.000 2.577 103 S HA 0.579 5.050 4.470 0.001 0.000 0.219 103 S C 0.974 175.362 174.600 -0.353 0.000 0.962 103 S CA 0.937 58.977 58.200 -0.266 0.000 0.921 103 S CB -0.072 62.969 63.200 -0.265 0.000 0.789 103 S HN 2.649 nan 8.310 nan 0.000 0.497 104 G N 0.490 108.962 108.800 -0.546 0.000 2.512 104 G HA2 0.178 4.139 3.960 0.001 0.000 0.210 104 G HA3 0.178 4.139 3.960 0.001 0.000 0.210 104 G C 0.064 174.160 174.900 -1.341 0.000 1.295 104 G CA -0.587 44.063 45.100 -0.750 0.000 0.934 104 G HN 1.130 nan 8.290 nan 0.000 0.554 105 G N -0.023 108.168 108.800 -1.014 0.000 2.398 105 G HA2 0.466 4.426 3.960 0.001 0.000 0.246 105 G HA3 0.466 4.426 3.960 0.001 0.000 0.246 105 G C 0.259 174.884 174.900 -0.459 0.000 1.289 105 G CA 0.993 45.612 45.100 -0.803 0.000 0.869 105 G HN 0.793 nan 8.290 nan 0.000 0.543 136 I N 1.683 122.265 120.570 0.019 0.000 2.493 136 I HA -0.077 4.094 4.170 0.001 0.000 0.254 136 I C 1.867 177.975 176.117 -0.015 0.000 1.160 136 I CA 0.952 62.183 61.300 -0.115 0.000 1.445 136 I CB -0.391 37.466 38.000 -0.238 0.000 1.086 136 I HN 0.299 nan 8.210 nan 0.000 0.433 137 L N -0.198 121.054 121.223 0.049 0.000 2.131 137 L HA -0.194 4.146 4.340 0.001 0.000 0.210 137 L C 2.334 179.239 176.870 0.058 0.000 1.092 137 L CA 1.361 56.240 54.840 0.065 0.000 0.759 137 L CB -0.791 41.317 42.059 0.082 0.000 0.903 137 L HN 0.303 nan 8.230 nan 0.000 0.435 138 E N -0.241 120.022 120.200 0.106 0.000 2.072 138 E HA -0.173 4.178 4.350 0.001 0.000 0.191 138 E C 2.300 179.017 176.600 0.194 0.000 0.985 138 E CA 1.127 57.632 56.400 0.175 0.000 0.801 138 E CB -0.070 29.768 29.700 0.229 0.000 0.750 138 E HN 0.268 nan 8.360 nan 0.000 0.452 139 V N 1.634 121.624 119.914 0.126 0.000 2.343 139 V HA -0.296 3.825 4.120 0.001 0.000 0.247 139 V C 2.304 178.323 176.094 -0.125 0.000 1.051 139 V CA 1.834 64.124 62.300 -0.017 0.000 1.036 139 V CB -0.563 31.191 31.823 -0.115 0.000 0.654 139 V HN 0.263 nan 8.190 nan 0.000 0.451 140 Q N -0.408 119.322 119.800 -0.115 0.000 2.112 140 Q HA -0.254 4.087 4.340 0.001 0.000 0.206 140 Q C 2.501 178.261 176.000 -0.400 0.000 0.987 140 Q CA 1.831 57.511 55.803 -0.205 0.000 0.858 140 Q CB -0.262 28.404 28.738 -0.120 0.000 0.905 140 Q HN 0.577 nan 8.270 nan 0.000 0.420 141 R N -0.014 120.253 120.500 -0.389 0.000 2.090 141 R HA -0.092 4.248 4.340 0.001 0.000 0.228 141 R C 2.309 178.146 176.300 -0.772 0.000 1.110 141 R CA 0.700 56.313 56.100 -0.813 0.000 0.973 141 R CB -0.298 29.699 30.300 -0.505 0.000 0.869 141 R HN 0.185 nan 8.270 nan 0.000 0.440 142 L N 1.304 122.323 121.223 -0.340 0.000 2.046 142 L HA -0.126 4.215 4.340 0.001 0.000 0.208 142 L C 1.930 178.657 176.870 -0.238 0.000 1.077 142 L CA 1.623 56.317 54.840 -0.244 0.000 0.747 142 L CB -0.280 41.585 42.059 -0.323 0.000 0.896 142 L HN 0.086 nan 8.230 nan 0.000 0.432 143 I N -0.849 119.563 120.570 -0.263 0.000 2.179 143 I HA -0.297 3.874 4.170 0.001 0.000 0.242 143 I C 2.671 178.669 176.117 -0.199 0.000 1.088 143 I CA 1.284 62.464 61.300 -0.200 0.000 1.357 143 I CB -0.339 37.552 38.000 -0.182 0.000 1.051 143 I HN 0.262 nan 8.210 nan 0.000 0.409 144 R N 1.297 121.574 120.500 -0.372 0.000 2.096 144 R HA -0.163 4.178 4.340 0.001 0.000 0.240 144 R C 1.877 178.212 176.300 0.057 0.000 1.139 144 R CA 2.030 57.925 56.100 -0.343 0.000 0.952 144 R CB -0.631 29.221 30.300 -0.747 0.000 0.854 144 R HN 0.376 nan 8.270 nan 0.000 0.436 145 F N 0.200 120.178 119.950 0.047 0.000 2.746 145 F HA 0.194 4.721 4.527 0.001 0.000 0.297 145 F C 0.845 176.801 175.800 0.261 0.000 1.113 145 F CA -0.813 57.290 58.000 0.172 0.000 1.367 145 F CB -0.061 38.978 39.000 0.066 0.000 1.111 145 F HN 0.020 nan 8.300 nan 0.000 0.590 146 M N 2.876 122.629 119.600 0.256 0.000 2.239 146 M HA 0.206 4.687 4.480 0.001 0.000 0.348 146 M C -2.295 174.090 176.300 0.141 0.000 1.239 146 M CA -1.495 53.911 55.300 0.177 0.000 1.114 146 M CB 0.215 32.838 32.600 0.038 0.000 1.641 146 M HN -0.273 nan 8.290 nan 0.000 0.453 147 P HA 0.239 nan 4.420 nan 0.000 0.226 147 P C -1.326 175.902 177.300 -0.121 0.000 1.758 147 P CA 0.243 63.279 63.100 -0.106 0.000 0.896 147 P CB -0.248 31.488 31.700 0.061 0.000 1.784 148 K N -0.946 119.404 120.400 -0.084 0.000 2.533 148 K HA 0.466 4.786 4.320 0.001 0.000 0.272 148 K C -0.935 175.641 176.600 -0.040 0.000 0.985 148 K CA -1.024 55.232 56.287 -0.052 0.000 0.876 148 K CB 2.316 34.806 32.500 -0.015 0.000 1.452 148 K HN -0.290 nan 8.250 nan 0.000 0.439 149 V N 2.029 121.933 119.914 -0.016 0.000 2.498 149 V HA 0.255 4.375 4.120 0.001 0.000 0.279 149 V C -0.451 175.650 176.094 0.012 0.000 1.048 149 V CA -0.669 61.632 62.300 0.002 0.000 0.967 149 V CB 1.290 33.129 31.823 0.026 0.000 0.988 149 V HN 0.403 nan 8.190 nan 0.000 0.473 150 V N 6.674 126.592 119.914 0.006 0.000 2.384 150 V HA 0.477 4.598 4.120 0.001 0.000 0.287 150 V C -0.118 175.983 176.094 0.012 0.000 1.020 150 V CA -0.344 61.957 62.300 0.001 0.000 0.850 150 V CB 1.526 33.335 31.823 -0.024 0.000 0.987 150 V HN 0.654 nan 8.190 nan 0.000 0.436 151 I N 4.400 124.979 120.570 0.014 0.000 2.355 151 I HA 0.323 4.494 4.170 0.001 0.000 0.288 151 I C 0.075 176.167 176.117 -0.041 0.000 0.999 151 I CA -0.259 61.041 61.300 0.001 0.000 1.163 151 I CB 1.493 39.502 38.000 0.015 0.000 1.316 151 I HN 0.601 nan 8.210 nan 0.000 0.454 152 C N 8.056 127.317 119.300 -0.065 0.000 2.499 152 C HA 0.431 4.892 4.460 0.001 0.000 0.386 152 C C 0.258 175.112 174.990 -0.228 0.000 1.293 152 C CA -0.441 58.486 59.018 -0.151 0.000 1.884 152 C CB -0.641 27.013 27.740 -0.143 0.000 2.509 152 C HN 0.630 nan 8.230 nan 0.000 0.566 153 L N 7.457 128.520 121.223 -0.267 0.000 2.313 153 L HA 0.335 4.676 4.340 0.001 0.000 0.273 153 L C -0.198 176.487 176.870 -0.309 0.000 1.028 153 L CA -0.427 54.272 54.840 -0.236 0.000 0.871 153 L CB 0.981 42.955 42.059 -0.142 0.000 1.242 153 L HN 0.411 nan 8.230 nan 0.000 0.434 154 V N 3.853 123.559 119.914 -0.346 0.000 2.352 154 V HA 0.017 4.138 4.120 0.001 0.000 0.253 154 V C 1.195 177.192 176.094 -0.160 0.000 1.083 154 V CA -0.309 61.759 62.300 -0.386 0.000 0.993 154 V CB 0.318 31.878 31.823 -0.438 0.000 1.111 154 V HN 0.812 nan 8.190 nan 0.000 0.490 155 N N 3.824 122.516 118.700 -0.015 0.000 2.336 155 N HA 0.191 4.932 4.740 0.001 0.000 0.189 155 N C 0.456 176.079 175.510 0.189 0.000 1.113 155 N CA 0.683 53.765 53.050 0.053 0.000 0.858 155 N CB 1.597 40.126 38.487 0.071 0.000 0.970 155 N HN 0.628 nan 8.380 nan 0.000 0.471 156 G N -0.458 108.423 108.800 0.135 0.000 2.435 156 G HA2 0.263 4.223 3.960 0.001 0.000 0.296 156 G HA3 0.263 4.223 3.960 0.001 0.000 0.296 156 G C -1.917 172.988 174.900 0.009 0.000 1.240 156 G CA -1.125 44.066 45.100 0.153 0.000 0.872 156 G HN 0.133 nan 8.290 nan 0.000 0.480 157 W N 0.957 122.287 121.300 0.050 0.000 2.314 157 W HA 0.428 5.089 4.660 0.001 0.000 0.339 157 W C 0.577 177.083 176.519 -0.022 0.000 1.293 157 W CA 1.279 58.608 57.345 -0.027 0.000 1.288 157 W CB 0.707 30.155 29.460 -0.019 0.000 1.186 157 W HN 0.707 nan 8.180 nan 0.000 0.566 158 A N 3.274 126.200 122.820 0.176 0.000 2.545 158 A HA 0.812 5.133 4.320 0.001 0.000 0.300 158 A C -0.922 176.847 177.584 0.308 0.000 1.252 158 A CA -0.507 51.665 52.037 0.225 0.000 0.753 158 A CB 0.384 19.388 19.000 0.007 0.000 1.144 158 A HN 0.731 nan 8.150 nan 0.000 0.457 159 A N 1.644 124.608 122.820 0.239 0.000 2.414 159 A HA 0.912 5.233 4.320 0.001 0.000 0.306 159 A C 0.869 178.509 177.584 0.094 0.000 1.054 159 A CA 0.265 52.403 52.037 0.168 0.000 0.724 159 A CB 0.781 19.820 19.000 0.065 0.000 1.267 159 A HN 2.697 nan 8.150 nan 0.000 0.418 160 G N 1.508 110.350 108.800 0.069 0.000 2.611 160 G HA2 -0.032 3.928 3.960 0.001 0.000 0.301 160 G HA3 -0.032 3.928 3.960 0.001 0.000 0.301 160 G C 1.451 176.448 174.900 0.160 0.000 1.233 160 G CA 1.087 46.216 45.100 0.049 0.000 0.993 160 G HN 2.193 nan 8.290 nan 0.000 0.553 161 G N 0.226 109.112 108.800 0.144 0.000 2.517 161 G HA2 0.096 4.056 3.960 0.001 0.000 0.222 161 G HA3 0.096 4.056 3.960 0.001 0.000 0.222 161 G C 1.826 176.939 174.900 0.355 0.000 1.109 161 G CA 2.158 47.450 45.100 0.320 0.000 0.746 161 G HN 1.832 nan 8.290 nan 0.000 0.576 162 G N -0.979 107.946 108.800 0.208 0.000 2.403 162 G HA2 -0.171 3.790 3.960 0.001 0.000 0.216 162 G HA3 -0.171 3.790 3.960 0.001 0.000 0.216 162 G C 1.541 176.697 174.900 0.426 0.000 1.154 162 G CA 1.038 46.240 45.100 0.171 0.000 0.784 162 G HN 0.534 nan 8.290 nan 0.000 0.538 163 H N 1.031 120.289 119.070 0.314 0.000 2.357 163 H HA -0.026 4.530 4.556 0.001 0.000 0.301 163 H C 2.577 178.170 175.328 0.441 0.000 1.082 163 H CA 1.590 57.897 56.048 0.432 0.000 1.342 163 H CB -0.019 29.924 29.762 0.302 0.000 1.389 163 H HN 0.294 nan 8.280 nan 0.000 0.511 164 S N 0.722 116.689 115.700 0.444 0.000 2.382 164 S HA -0.101 4.370 4.470 0.001 0.000 0.228 164 S C 2.494 177.247 174.600 0.254 0.000 1.027 164 S CA 0.868 59.280 58.200 0.353 0.000 0.991 164 S CB -0.204 63.212 63.200 0.361 0.000 0.823 164 S HN 0.321 nan 8.310 nan 0.000 0.469 165 L N 0.796 122.200 121.223 0.301 0.000 2.046 165 L HA -0.188 4.153 4.340 0.001 0.000 0.208 165 L C 2.557 179.582 176.870 0.259 0.000 1.077 165 L CA 1.901 56.909 54.840 0.280 0.000 0.747 165 L CB -0.743 41.557 42.059 0.401 0.000 0.896 165 L HN 0.479 nan 8.230 nan 0.000 0.432 166 H N -0.512 118.708 119.070 0.249 0.000 2.352 166 H HA -0.150 4.407 4.556 0.001 0.000 0.299 166 H C 1.982 177.339 175.328 0.048 0.000 1.097 166 H CA 2.036 58.130 56.048 0.077 0.000 1.311 166 H CB -0.556 29.229 29.762 0.037 0.000 1.377 166 H HN 0.023 nan 8.280 nan 0.000 0.504 167 V N 0.161 119.748 119.914 -0.546 0.000 2.407 167 V HA -0.205 3.915 4.120 0.001 0.000 0.248 167 V C 2.605 178.701 176.094 0.002 0.000 1.055 167 V CA 1.588 63.627 62.300 -0.435 0.000 1.049 167 V CB -0.575 31.171 31.823 -0.128 0.000 0.662 167 V HN 0.487 nan 8.190 nan 0.000 0.455 168 V N -0.879 119.074 119.914 0.065 0.000 3.129 168 V HA -0.013 4.107 4.120 0.001 0.000 0.259 168 V C 1.294 177.383 176.094 -0.008 0.000 1.116 168 V CA 0.240 62.561 62.300 0.035 0.000 1.127 168 V CB -0.170 31.547 31.823 -0.178 0.000 0.742 168 V HN 0.633 nan 8.190 nan 0.000 0.474 169 C N 1.412 120.714 119.300 0.004 0.000 2.727 169 C HA 0.064 4.524 4.460 0.001 0.000 0.401 169 C C 1.947 176.956 174.990 0.031 0.000 1.294 169 C CA -0.291 58.729 59.018 0.002 0.000 2.134 169 C CB 0.144 27.891 27.740 0.011 0.000 2.724 169 C HN 0.574 nan 8.230 nan 0.000 0.677 170 D N 0.302 120.714 120.400 0.021 0.000 2.144 170 D HA -0.012 4.629 4.640 0.001 0.000 0.199 170 D C 0.289 176.603 176.300 0.022 0.000 0.984 170 D CA 1.452 55.469 54.000 0.029 0.000 0.834 170 D CB 0.154 40.964 40.800 0.018 0.000 0.955 170 D HN 0.449 nan 8.370 nan 0.000 0.465 171 L N -0.654 120.589 121.223 0.033 0.000 2.393 171 L HA 0.362 4.703 4.340 0.001 0.000 0.260 171 L C -0.577 176.298 176.870 0.008 0.000 1.002 171 L CA -0.467 54.402 54.840 0.049 0.000 0.818 171 L CB 2.787 44.924 42.059 0.130 0.000 1.369 171 L HN -0.340 nan 8.230 nan 0.000 0.412 172 T N 2.717 117.263 114.554 -0.013 0.000 2.879 172 T HA 0.618 4.968 4.350 0.001 0.000 0.290 172 T C -0.628 173.964 174.700 -0.180 0.000 0.993 172 T CA -0.429 61.646 62.100 -0.041 0.000 0.975 172 T CB 1.435 70.382 68.868 0.132 0.000 0.981 172 T HN 0.238 nan 8.240 nan 0.000 0.439 173 L N 2.440 123.501 121.223 -0.272 0.000 2.325 173 L HA 0.897 5.237 4.340 0.001 0.000 0.278 173 L C -0.000 176.732 176.870 -0.230 0.000 1.023 173 L CA -1.002 53.617 54.840 -0.367 0.000 0.811 173 L CB 1.586 43.323 42.059 -0.536 0.000 1.249 173 L HN 0.715 nan 8.230 nan 0.000 0.431 174 A N 1.390 124.100 122.820 -0.185 0.000 2.393 174 A HA 0.562 4.883 4.320 0.001 0.000 0.306 174 A C -0.421 177.104 177.584 -0.098 0.000 1.050 174 A CA -0.518 51.467 52.037 -0.086 0.000 0.724 174 A CB 1.867 20.920 19.000 0.089 0.000 1.248 174 A HN 0.588 nan 8.150 nan 0.000 0.424 175 S N 1.410 117.066 115.700 -0.073 0.000 2.498 175 S HA 0.076 4.547 4.470 0.001 0.000 0.281 175 S C 1.311 175.884 174.600 -0.046 0.000 1.265 175 S CA 0.016 58.200 58.200 -0.027 0.000 1.071 175 S CB 0.166 63.457 63.200 0.153 0.000 0.894 175 S HN 0.792 nan 8.310 nan 0.000 0.491 176 R N 3.349 123.803 120.500 -0.075 0.000 2.083 176 R HA -0.141 4.199 4.340 0.001 0.000 0.237 176 R C 1.578 177.783 176.300 -0.159 0.000 1.137 176 R CA 2.351 58.392 56.100 -0.099 0.000 0.951 176 R CB -0.174 30.066 30.300 -0.100 0.000 0.851 176 R HN 0.791 nan 8.270 nan 0.000 0.434 177 E N -1.565 118.490 120.200 -0.241 0.000 2.158 177 E HA -0.115 4.235 4.350 0.001 0.000 0.191 177 E C 0.973 177.179 176.600 -0.656 0.000 0.982 177 E CA 1.185 57.286 56.400 -0.499 0.000 0.823 177 E CB 0.137 29.414 29.700 -0.706 0.000 0.766 177 E HN 0.495 nan 8.360 nan 0.000 0.468 178 Y N -0.504 119.653 120.300 -0.238 0.000 2.432 178 Y HA 0.443 4.994 4.550 0.001 0.000 0.252 178 Y C 0.552 176.287 175.900 -0.275 0.000 1.097 178 Y CA -0.462 57.469 58.100 -0.281 0.000 1.250 178 Y CB 0.744 38.943 38.460 -0.435 0.000 1.245 178 Y HN -0.094 nan 8.280 nan 0.000 0.522 179 A N 1.928 124.685 122.820 -0.105 0.000 2.511 179 A HA 0.446 4.766 4.320 0.001 0.000 0.242 179 A C 0.049 177.418 177.584 -0.359 0.000 1.069 179 A CA 0.045 51.930 52.037 -0.253 0.000 0.763 179 A CB 0.155 19.050 19.000 -0.174 0.000 1.001 179 A HN 0.211 nan 8.150 nan 0.000 0.498 180 R N 1.660 121.801 120.500 -0.599 0.000 2.538 180 R HA 0.413 4.754 4.340 0.001 0.000 0.292 180 R C -1.971 174.079 176.300 -0.416 0.000 1.008 180 R CA -0.224 55.551 56.100 -0.542 0.000 0.896 180 R CB 1.415 30.973 30.300 -1.236 0.000 1.187 180 R HN 0.616 nan 8.270 nan 0.000 0.440 181 F N 1.819 121.810 119.950 0.068 0.000 2.444 181 F HA 0.497 5.024 4.527 0.001 0.000 0.342 181 F C 0.533 176.505 175.800 0.286 0.000 1.121 181 F CA -0.497 57.662 58.000 0.264 0.000 0.997 181 F CB 1.814 40.974 39.000 0.266 0.000 1.130 181 F HN 0.145 nan 8.300 nan 0.000 0.454 182 K N 2.508 123.123 120.400 0.359 0.000 2.565 182 K HA 0.346 4.666 4.320 0.001 0.000 0.251 182 K C -1.609 174.939 176.600 -0.086 0.000 0.956 182 K CA -0.839 55.555 56.287 0.179 0.000 0.809 182 K CB 1.687 34.358 32.500 0.286 0.000 1.267 182 K HN 0.485 nan 8.250 nan 0.000 0.438 183 Q N 2.536 122.164 119.800 -0.286 0.000 2.466 183 Q HA 0.211 4.552 4.340 0.001 0.000 0.242 183 Q C -0.145 175.700 176.000 -0.259 0.000 1.046 183 Q CA -0.116 55.397 55.803 -0.483 0.000 0.841 183 Q CB 1.165 29.238 28.738 -1.108 0.000 1.193 183 Q HN 0.733 nan 8.270 nan 0.000 0.508 184 T N -0.450 114.025 114.554 -0.131 0.000 3.057 184 T HA 0.021 4.372 4.350 0.001 0.000 0.254 184 T C 0.834 175.530 174.700 -0.008 0.000 1.094 184 T CA 0.300 62.368 62.100 -0.053 0.000 1.088 184 T CB 0.112 68.948 68.868 -0.053 0.000 0.934 184 T HN 0.408 nan 8.240 nan 0.000 0.497 185 D N 2.722 123.127 120.400 0.009 0.000 2.191 185 D HA -0.185 4.455 4.640 0.001 0.000 0.190 185 D C 2.187 178.567 176.300 0.133 0.000 1.007 185 D CA 1.894 55.950 54.000 0.092 0.000 0.865 185 D CB -0.483 40.436 40.800 0.200 0.000 0.929 185 D HN 0.598 nan 8.370 nan 0.000 0.447 186 A N 0.516 123.432 122.820 0.160 0.000 2.119 186 A HA -0.117 4.204 4.320 0.001 0.000 0.216 186 A C 1.664 179.318 177.584 0.116 0.000 1.152 186 A CA 0.990 53.137 52.037 0.183 0.000 0.708 186 A CB -0.043 19.091 19.000 0.222 0.000 0.805 186 A HN 0.023 nan 8.150 nan 0.000 0.460 187 D N 0.027 120.472 120.400 0.076 0.000 2.144 187 D HA -0.129 4.512 4.640 0.001 0.000 0.199 187 D C 1.865 178.189 176.300 0.040 0.000 0.984 187 D CA 1.993 56.021 54.000 0.046 0.000 0.834 187 D CB -0.206 40.605 40.800 0.018 0.000 0.955 187 D HN 0.498 nan 8.370 nan 0.000 0.465 188 V N -3.503 116.437 119.914 0.043 0.000 3.596 188 V HA 0.511 4.632 4.120 0.001 0.000 0.289 188 V C 1.354 177.487 176.094 0.065 0.000 1.336 188 V CA 0.434 62.756 62.300 0.036 0.000 1.137 188 V CB 0.003 31.833 31.823 0.011 0.000 0.966 188 V HN 0.202 nan 8.190 nan 0.000 0.428 189 G N 0.284 109.146 108.800 0.103 0.000 2.143 189 G HA2 -0.278 3.683 3.960 0.001 0.000 0.249 189 G HA3 -0.278 3.683 3.960 0.001 0.000 0.249 189 G C 0.259 175.287 174.900 0.213 0.000 0.981 189 G CA 0.612 45.799 45.100 0.145 0.000 0.665 189 G HN 1.103 nan 8.290 nan 0.000 0.528 190 S N -0.571 115.243 115.700 0.190 0.000 2.758 190 S HA 0.980 5.450 4.470 0.001 0.000 0.292 190 S C -0.398 174.403 174.600 0.334 0.000 1.131 190 S CA 0.175 58.466 58.200 0.152 0.000 0.997 190 S CB 1.095 64.320 63.200 0.040 0.000 1.111 190 S HN 1.641 nan 8.310 nan 0.000 0.552 191 F N -0.099 119.937 119.950 0.143 0.000 2.680 191 F HA 0.421 4.949 4.527 0.001 0.000 0.315 191 F C -1.422 174.496 175.800 0.196 0.000 1.099 191 F CA -1.124 56.997 58.000 0.201 0.000 1.033 191 F CB 0.637 39.740 39.000 0.172 0.000 1.285 191 F HN 0.427 nan 8.300 nan 0.000 0.457 192 D N 2.286 122.910 120.400 0.374 0.000 2.411 192 D HA 0.331 4.971 4.640 0.001 0.000 0.225 192 D C 0.789 177.243 176.300 0.257 0.000 1.156 192 D CA 0.121 54.282 54.000 0.269 0.000 0.874 192 D CB 1.594 42.600 40.800 0.342 0.000 1.034 192 D HN 0.926 nan 8.370 nan 0.000 0.502 193 G N 2.363 111.313 108.800 0.249 0.000 3.233 193 G HA2 0.273 4.234 3.960 0.001 0.000 0.227 193 G HA3 0.273 4.234 3.960 0.001 0.000 0.227 193 G C 0.733 175.676 174.900 0.071 0.000 1.175 193 G CA 0.206 45.440 45.100 0.223 0.000 0.781 193 G HN 0.522 nan 8.290 nan 0.000 0.542 194 G N -0.199 108.642 108.800 0.068 0.000 3.434 194 G HA2 0.294 4.255 3.960 0.001 0.000 0.197 194 G HA3 0.294 4.255 3.960 0.001 0.000 0.197 194 G C 0.752 175.637 174.900 -0.026 0.000 1.559 194 G CA -0.305 44.788 45.100 -0.012 0.000 0.852 194 G HN 0.098 nan 8.290 nan 0.000 0.682 195 Y N 1.348 121.705 120.300 0.094 0.000 2.274 195 Y HA -0.051 4.500 4.550 0.001 0.000 0.290 195 Y C 3.007 179.034 175.900 0.211 0.000 1.145 195 Y CA 1.300 59.482 58.100 0.136 0.000 1.203 195 Y CB -0.295 38.200 38.460 0.057 0.000 0.984 195 Y HN 0.380 nan 8.280 nan 0.000 0.533 196 G N -0.746 108.273 108.800 0.365 0.000 2.469 196 G HA2 -0.304 3.656 3.960 0.001 0.000 0.220 196 G HA3 -0.304 3.656 3.960 0.001 0.000 0.220 196 G C 1.707 176.847 174.900 0.400 0.000 1.136 196 G CA 1.661 47.023 45.100 0.437 0.000 0.759 196 G HN 0.503 nan 8.290 nan 0.000 0.562 197 S N 0.049 115.780 115.700 0.052 0.000 2.655 197 S HA 0.477 4.947 4.470 0.001 0.000 0.231 197 S C 2.535 177.044 174.600 -0.152 0.000 1.044 197 S CA 0.994 58.961 58.200 -0.389 0.000 0.910 197 S CB -0.345 62.323 63.200 -0.887 0.000 0.833 197 S HN 0.501 nan 8.310 nan 0.000 0.581 198 A N 0.555 123.322 122.820 -0.088 0.000 1.929 198 A HA 0.116 4.436 4.320 0.001 0.000 0.216 198 A C 2.008 179.627 177.584 0.059 0.000 1.176 198 A CA 1.221 53.226 52.037 -0.053 0.000 0.628 198 A CB -1.067 17.889 19.000 -0.073 0.000 0.816 198 A HN 0.662 nan 8.150 nan 0.000 0.444 199 Y N -0.499 119.794 120.300 -0.013 0.000 2.337 199 Y HA -0.032 4.519 4.550 0.001 0.000 0.293 199 Y C 1.968 177.907 175.900 0.064 0.000 1.123 199 Y CA 1.041 59.182 58.100 0.070 0.000 1.201 199 Y CB 0.007 38.616 38.460 0.248 0.000 1.011 199 Y HN 0.273 nan 8.280 nan 0.000 0.545 200 L N 1.136 122.376 121.223 0.028 0.000 2.079 200 L HA -0.187 4.154 4.340 0.001 0.000 0.210 200 L C 2.368 179.193 176.870 -0.075 0.000 1.081 200 L CA 2.172 56.986 54.840 -0.044 0.000 0.752 200 L CB -1.031 41.121 42.059 0.154 0.000 0.896 200 L HN 0.229 nan 8.230 nan 0.000 0.433 201 A N -0.613 122.180 122.820 -0.046 0.000 2.076 201 A HA -0.158 4.163 4.320 0.001 0.000 0.220 201 A C 2.105 179.653 177.584 -0.059 0.000 1.160 201 A CA 1.339 53.350 52.037 -0.044 0.000 0.653 201 A CB -0.546 18.425 19.000 -0.048 0.000 0.801 201 A HN 0.525 nan 8.150 nan 0.000 0.455 202 R N -0.620 119.818 120.500 -0.102 0.000 2.310 202 R HA 0.080 4.421 4.340 0.001 0.000 0.202 202 R C 1.129 177.323 176.300 -0.177 0.000 0.933 202 R CA 0.622 56.661 56.100 -0.103 0.000 1.054 202 R CB -0.049 30.235 30.300 -0.026 0.000 0.985 202 R HN 0.747 nan 8.270 nan 0.000 0.489 203 Q N -0.304 119.370 119.800 -0.209 0.000 2.548 203 Q HA 0.038 4.378 4.340 0.001 0.000 0.230 203 Q C 1.655 177.604 176.000 -0.086 0.000 0.899 203 Q CA 0.634 56.328 55.803 -0.182 0.000 0.936 203 Q CB 0.644 29.231 28.738 -0.252 0.000 1.114 203 Q HN 0.197 nan 8.270 nan 0.000 0.606 204 V N -3.154 116.736 119.914 -0.041 0.000 3.528 204 V HA 0.590 4.711 4.120 0.001 0.000 0.294 204 V C 0.495 176.661 176.094 0.120 0.000 1.404 204 V CA 0.229 62.561 62.300 0.053 0.000 1.065 204 V CB 0.029 31.890 31.823 0.063 0.000 0.904 204 V HN 0.340 nan 8.190 nan 0.000 0.435 205 G N 0.407 109.224 108.800 0.028 0.000 2.699 205 G HA2 -0.146 3.815 3.960 0.001 0.000 0.686 205 G HA3 -0.146 3.815 3.960 0.001 0.000 0.686 205 G C -0.070 174.817 174.900 -0.023 0.000 1.301 205 G CA 0.177 45.272 45.100 -0.008 0.000 0.816 205 G HN 0.159 nan 8.290 nan 0.000 0.595 206 Q N -0.278 119.491 119.800 -0.053 0.000 2.172 206 Q HA -0.018 4.322 4.340 0.001 0.000 0.200 206 Q C 2.648 178.608 176.000 -0.067 0.000 0.964 206 Q CA 1.383 57.153 55.803 -0.055 0.000 0.855 206 Q CB -0.096 28.613 28.738 -0.049 0.000 0.918 206 Q HN 0.634 nan 8.270 nan 0.000 0.444 207 K N -0.015 120.309 120.400 -0.126 0.000 2.025 207 K HA -0.059 4.262 4.320 0.001 0.000 0.207 207 K C 2.086 178.632 176.600 -0.089 0.000 1.049 207 K CA 0.923 57.117 56.287 -0.156 0.000 0.933 207 K CB -0.408 31.912 32.500 -0.301 0.000 0.714 207 K HN 0.231 nan 8.250 nan 0.000 0.438 208 F N 1.214 121.151 119.950 -0.021 0.000 2.186 208 F HA -0.181 4.347 4.527 0.001 0.000 0.299 208 F C 2.544 178.317 175.800 -0.045 0.000 1.090 208 F CA 0.571 58.548 58.000 -0.038 0.000 1.307 208 F CB -0.176 38.780 39.000 -0.073 0.000 1.019 208 F HN 0.061 nan 8.300 nan 0.000 0.489 209 A N 0.404 123.296 122.820 0.120 0.000 1.897 209 A HA -0.141 4.180 4.320 0.001 0.000 0.215 209 A C 2.132 179.731 177.584 0.024 0.000 1.181 209 A CA 1.117 53.203 52.037 0.082 0.000 0.620 209 A CB -0.554 18.451 19.000 0.008 0.000 0.821 209 A HN 0.259 nan 8.150 nan 0.000 0.443 210 R N -0.403 120.042 120.500 -0.091 0.000 2.083 210 R HA -0.170 4.171 4.340 0.001 0.000 0.237 210 R C 2.331 178.541 176.300 -0.150 0.000 1.137 210 R CA 1.584 57.482 56.100 -0.337 0.000 0.951 210 R CB -0.362 29.816 30.300 -0.205 0.000 0.851 210 R HN 0.800 nan 8.270 nan 0.000 0.434 211 E N 1.188 121.452 120.200 0.107 0.000 2.058 211 E HA -0.233 4.118 4.350 0.001 0.000 0.194 211 E C 1.966 178.707 176.600 0.235 0.000 0.997 211 E CA 1.431 57.971 56.400 0.233 0.000 0.801 211 E CB -0.110 29.765 29.700 0.291 0.000 0.746 211 E HN 0.302 nan 8.360 nan 0.000 0.450 212 I N 0.061 120.731 120.570 0.168 0.000 2.151 212 I HA -0.301 3.870 4.170 0.001 0.000 0.243 212 I C 2.215 178.382 176.117 0.083 0.000 1.080 212 I CA 1.387 62.754 61.300 0.111 0.000 1.339 212 I CB -0.324 37.661 38.000 -0.023 0.000 1.039 212 I HN 0.148 nan 8.210 nan 0.000 0.409 213 F N -0.134 119.791 119.950 -0.042 0.000 2.149 213 F HA -0.082 4.445 4.527 0.001 0.000 0.294 213 F C 2.244 178.112 175.800 0.113 0.000 1.095 213 F CA 1.494 59.475 58.000 -0.031 0.000 1.276 213 F CB -0.705 38.201 39.000 -0.157 0.000 1.023 213 F HN -0.096 nan 8.300 nan 0.000 0.480 214 F N -0.860 119.249 119.950 0.265 0.000 2.146 214 F HA -0.197 4.331 4.527 0.001 0.000 0.298 214 F C 1.963 177.837 175.800 0.125 0.000 1.096 214 F CA 0.459 58.560 58.000 0.168 0.000 1.275 214 F CB -0.281 38.797 39.000 0.130 0.000 1.008 214 F HN -0.073 nan 8.300 nan 0.000 0.480 215 L N -0.678 120.737 121.223 0.319 0.000 2.354 215 L HA 0.225 4.566 4.340 0.001 0.000 0.212 215 L C 1.778 178.736 176.870 0.145 0.000 1.091 215 L CA 0.950 55.911 54.840 0.202 0.000 0.828 215 L CB -0.764 41.408 42.059 0.188 0.000 0.973 215 L HN 0.224 nan 8.230 nan 0.000 0.461 216 G N 0.511 109.395 108.800 0.140 0.000 2.225 216 G HA2 -0.342 3.619 3.960 0.001 0.000 0.267 216 G HA3 -0.342 3.619 3.960 0.001 0.000 0.267 216 G C 0.515 175.457 174.900 0.070 0.000 1.024 216 G CA 0.213 45.357 45.100 0.073 0.000 0.784 216 G HN 0.307 nan 8.290 nan 0.000 0.507 217 R N -0.227 120.318 120.500 0.075 0.000 2.738 217 R HA 0.415 4.756 4.340 0.001 0.000 0.268 217 R C 0.546 176.779 176.300 -0.112 0.000 1.062 217 R CA 0.376 56.423 56.100 -0.089 0.000 1.158 217 R CB 0.317 30.432 30.300 -0.309 0.000 1.046 217 R HN 0.177 nan 8.270 nan 0.000 0.493 218 T N 2.185 116.654 114.554 -0.141 0.000 2.832 218 T HA 0.253 4.604 4.350 0.001 0.000 0.296 218 T C -0.820 173.713 174.700 -0.278 0.000 0.968 218 T CA 0.031 62.106 62.100 -0.042 0.000 1.107 218 T CB 0.212 69.117 68.868 0.062 0.000 0.916 218 T HN 0.251 nan 8.240 nan 0.000 0.517 219 Y N 1.166 121.529 120.300 0.104 0.000 2.429 219 Y HA 0.441 4.991 4.550 0.001 0.000 0.342 219 Y C 1.211 177.187 175.900 0.127 0.000 1.004 219 Y CA -1.161 56.992 58.100 0.088 0.000 1.075 219 Y CB 1.325 39.826 38.460 0.068 0.000 1.214 219 Y HN 0.696 nan 8.280 nan 0.000 0.455 220 T N -1.458 113.204 114.554 0.179 0.000 2.788 220 T HA 0.419 4.770 4.350 0.001 0.000 0.287 220 T C 1.310 176.118 174.700 0.181 0.000 1.007 220 T CA -0.116 62.055 62.100 0.119 0.000 1.005 220 T CB 1.274 70.154 68.868 0.021 0.000 1.012 220 T HN 0.800 nan 8.240 nan 0.000 0.530 221 A N 0.573 123.489 122.820 0.161 0.000 1.883 221 A HA -0.076 4.245 4.320 0.001 0.000 0.217 221 A C 2.294 179.890 177.584 0.021 0.000 1.186 221 A CA 1.945 54.069 52.037 0.145 0.000 0.624 221 A CB -1.272 17.779 19.000 0.085 0.000 0.822 221 A HN 0.937 nan 8.150 nan 0.000 0.444 222 E N 0.103 120.315 120.200 0.019 0.000 2.085 222 E HA -0.205 4.145 4.350 0.001 0.000 0.194 222 E C 2.163 178.774 176.600 0.018 0.000 0.994 222 E CA 1.799 58.219 56.400 0.034 0.000 0.801 222 E CB -0.392 29.318 29.700 0.017 0.000 0.743 222 E HN 0.727 nan 8.360 nan 0.000 0.453 223 Q N -1.148 118.651 119.800 -0.002 0.000 2.084 223 Q HA -0.117 4.224 4.340 0.001 0.000 0.202 223 Q C 2.032 177.939 176.000 -0.154 0.000 0.978 223 Q CA 1.422 57.205 55.803 -0.033 0.000 0.844 223 Q CB -0.109 28.684 28.738 0.091 0.000 0.898 223 Q HN 0.313 nan 8.270 nan 0.000 0.426 224 M N -0.615 118.865 119.600 -0.200 0.000 2.229 224 M HA -0.130 4.350 4.480 0.001 0.000 0.264 224 M C 1.940 178.093 176.300 -0.245 0.000 1.063 224 M CA 1.488 56.563 55.300 -0.376 0.000 1.114 224 M CB -0.863 31.265 32.600 -0.787 0.000 1.387 224 M HN 0.278 nan 8.290 nan 0.000 0.420 225 H N 0.727 119.659 119.070 -0.231 0.000 2.326 225 H HA -0.101 4.455 4.556 0.001 0.000 0.301 225 H C 1.930 177.178 175.328 -0.133 0.000 1.081 225 H CA 1.869 57.824 56.048 -0.155 0.000 1.334 225 H CB 0.098 29.796 29.762 -0.107 0.000 1.385 225 H HN 0.223 nan 8.280 nan 0.000 0.504 226 Q N 0.070 119.713 119.800 -0.261 0.000 2.112 226 Q HA -0.168 4.173 4.340 0.001 0.000 0.206 226 Q C 2.462 178.291 176.000 -0.284 0.000 0.987 226 Q CA 1.777 57.412 55.803 -0.281 0.000 0.858 226 Q CB -0.317 28.308 28.738 -0.188 0.000 0.905 226 Q HN 0.606 nan 8.270 nan 0.000 0.420 227 M N -1.626 117.762 119.600 -0.353 0.000 2.319 227 M HA -0.015 4.466 4.480 0.001 0.000 0.265 227 M C 1.031 177.222 176.300 -0.182 0.000 1.068 227 M CA 1.228 56.291 55.300 -0.395 0.000 1.118 227 M CB 0.181 32.408 32.600 -0.623 0.000 1.395 227 M HN 0.439 nan 8.290 nan 0.000 0.435 228 G N -0.671 108.017 108.800 -0.186 0.000 2.168 228 G HA2 -0.156 3.805 3.960 0.001 0.000 0.197 228 G HA3 -0.156 3.805 3.960 0.001 0.000 0.197 228 G C 0.650 175.480 174.900 -0.115 0.000 0.997 228 G CA 0.161 45.186 45.100 -0.125 0.000 0.658 228 G HN 0.518 nan 8.290 nan 0.000 0.513 229 A N -0.791 121.942 122.820 -0.146 0.000 2.220 229 A HA 0.716 5.036 4.320 0.001 0.000 0.211 229 A C 0.865 178.415 177.584 -0.057 0.000 1.176 229 A CA 1.181 53.146 52.037 -0.120 0.000 0.834 229 A CB 0.590 19.515 19.000 -0.126 0.000 0.868 229 A HN 1.002 nan 8.150 nan 0.000 0.488 230 V N 0.867 120.725 119.914 -0.093 0.000 2.495 230 V HA 0.171 4.292 4.120 0.001 0.000 0.298 230 V C 0.361 176.500 176.094 0.076 0.000 1.031 230 V CA -0.527 61.742 62.300 -0.053 0.000 0.871 230 V CB 1.460 33.181 31.823 -0.169 0.000 0.988 230 V HN 0.501 nan 8.190 nan 0.000 0.432 231 N N 2.632 121.355 118.700 0.039 0.000 2.207 231 N HA 0.272 5.013 4.740 0.001 0.000 0.182 231 N C 0.288 175.858 175.510 0.101 0.000 1.020 231 N CA 1.166 54.298 53.050 0.137 0.000 0.858 231 N CB 0.141 38.726 38.487 0.164 0.000 0.991 231 N HN 0.823 nan 8.380 nan 0.000 0.427 232 A N -0.648 122.058 122.820 -0.190 0.000 2.604 232 A HA 0.601 4.921 4.320 0.001 0.000 0.295 232 A C -1.500 175.855 177.584 -0.380 0.000 1.067 232 A CA -0.620 51.198 52.037 -0.365 0.000 0.683 232 A CB 1.075 19.984 19.000 -0.151 0.000 1.281 232 A HN -0.129 nan 8.150 nan 0.000 0.407 233 V N 0.614 120.299 119.914 -0.383 0.000 2.483 233 V HA 0.819 4.939 4.120 0.001 0.000 0.295 233 V C 0.480 176.457 176.094 -0.194 0.000 1.035 233 V CA 0.149 62.301 62.300 -0.247 0.000 0.896 233 V CB 1.394 33.092 31.823 -0.209 0.000 0.986 233 V HN 1.617 nan 8.190 nan 0.000 0.447 234 A N 2.803 125.525 122.820 -0.163 0.000 2.454 234 A HA 0.780 5.101 4.320 0.001 0.000 0.302 234 A C -0.447 177.077 177.584 -0.100 0.000 1.079 234 A CA -0.747 51.210 52.037 -0.133 0.000 0.731 234 A CB 1.127 20.030 19.000 -0.162 0.000 1.299 234 A HN 0.687 nan 8.150 nan 0.000 0.413 235 E N 0.692 120.846 120.200 -0.076 0.000 2.502 235 E HA -0.090 4.261 4.350 0.001 0.000 0.261 235 E C 0.774 177.344 176.600 -0.051 0.000 0.974 235 E CA 0.508 56.877 56.400 -0.052 0.000 0.936 235 E CB 0.295 29.972 29.700 -0.038 0.000 0.926 235 E HN 0.823 nan 8.360 nan 0.000 0.459 236 H N 3.238 122.229 119.070 -0.132 0.000 2.353 236 H HA -0.175 4.382 4.556 0.001 0.000 0.298 236 H C 1.685 176.915 175.328 -0.163 0.000 1.103 236 H CA 2.535 58.483 56.048 -0.167 0.000 1.293 236 H CB 0.212 29.884 29.762 -0.149 0.000 1.372 236 H HN 0.546 nan 8.280 nan 0.000 0.501 237 A N 0.080 122.848 122.820 -0.088 0.000 2.119 237 A HA -0.051 4.269 4.320 0.001 0.000 0.217 237 A C 1.804 179.327 177.584 -0.102 0.000 1.153 237 A CA 1.350 53.329 52.037 -0.097 0.000 0.692 237 A CB -0.073 18.933 19.000 0.010 0.000 0.799 237 A HN 0.674 nan 8.150 nan 0.000 0.458 238 E N -0.733 119.408 120.200 -0.098 0.000 2.476 238 E HA 0.113 4.464 4.350 0.001 0.000 0.196 238 E C 1.357 177.895 176.600 -0.104 0.000 1.029 238 E CA -0.293 56.062 56.400 -0.076 0.000 0.896 238 E CB 0.092 29.761 29.700 -0.051 0.000 1.012 238 E HN 0.455 nan 8.360 nan 0.000 0.475 239 L N 1.679 122.801 121.223 -0.168 0.000 2.043 239 L HA -0.231 4.109 4.340 0.001 0.000 0.212 239 L C 1.800 178.597 176.870 -0.122 0.000 1.075 239 L CA 1.998 56.728 54.840 -0.183 0.000 0.752 239 L CB -0.045 41.859 42.059 -0.258 0.000 0.891 239 L HN 0.056 nan 8.230 nan 0.000 0.432 240 E N -1.667 118.499 120.200 -0.057 0.000 2.170 240 E HA -0.114 4.236 4.350 0.001 0.000 0.191 240 E C 1.929 178.574 176.600 0.075 0.000 0.981 240 E CA 1.221 57.652 56.400 0.052 0.000 0.830 240 E CB -0.191 29.608 29.700 0.166 0.000 0.775 240 E HN 0.510 nan 8.360 nan 0.000 0.470 241 T N 1.235 115.808 114.554 0.032 0.000 2.720 241 T HA -0.143 4.207 4.350 0.001 0.000 0.268 241 T C 2.129 176.844 174.700 0.025 0.000 1.037 241 T CA 1.149 63.265 62.100 0.027 0.000 1.144 241 T CB -0.183 68.687 68.868 0.004 0.000 0.864 241 T HN -0.018 nan 8.240 nan 0.000 0.444 242 V N 1.204 121.110 119.914 -0.014 0.000 2.379 242 V HA -0.031 4.089 4.120 0.001 0.000 0.245 242 V C 2.888 178.961 176.094 -0.036 0.000 1.044 242 V CA 1.786 64.077 62.300 -0.015 0.000 1.036 242 V CB -1.393 30.363 31.823 -0.112 0.000 0.664 242 V HN 0.586 nan 8.190 nan 0.000 0.453 243 G N 0.118 108.858 108.800 -0.100 0.000 2.513 243 G HA2 -0.279 3.682 3.960 0.001 0.000 0.219 243 G HA3 -0.279 3.682 3.960 0.001 0.000 0.219 243 G C 1.595 176.550 174.900 0.092 0.000 1.160 243 G CA 1.289 46.362 45.100 -0.046 0.000 0.767 243 G HN 0.473 nan 8.290 nan 0.000 0.571 244 L N -0.171 121.106 121.223 0.089 0.000 2.141 244 L HA -0.069 4.271 4.340 0.001 0.000 0.209 244 L C 2.918 179.811 176.870 0.038 0.000 1.094 244 L CA 1.335 56.195 54.840 0.034 0.000 0.763 244 L CB -0.313 41.717 42.059 -0.050 0.000 0.908 244 L HN 0.278 nan 8.230 nan 0.000 0.437 245 Q N -0.301 119.561 119.800 0.102 0.000 2.050 245 Q HA -0.222 4.119 4.340 0.001 0.000 0.202 245 Q C 1.940 178.057 176.000 0.195 0.000 0.980 245 Q CA 1.996 57.876 55.803 0.129 0.000 0.840 245 Q CB -0.372 28.462 28.738 0.161 0.000 0.898 245 Q HN 0.360 nan 8.270 nan 0.000 0.424 246 W N 0.379 121.660 121.300 -0.032 0.000 2.335 246 W HA -0.044 4.616 4.660 0.001 0.000 0.311 246 W C 2.481 178.984 176.519 -0.026 0.000 1.213 246 W CA 1.593 58.922 57.345 -0.026 0.000 1.274 246 W CB -1.164 28.282 29.460 -0.022 0.000 1.148 246 W HN 0.329 nan 8.180 nan 0.000 0.498 247 A N 0.183 123.130 122.820 0.213 0.000 1.908 247 A HA -0.082 4.238 4.320 0.001 0.000 0.218 247 A C 2.148 179.752 177.584 0.032 0.000 1.181 247 A CA 2.759 54.858 52.037 0.102 0.000 0.627 247 A CB -1.258 17.788 19.000 0.077 0.000 0.818 247 A HN 0.187 nan 8.150 nan 0.000 0.445 248 A N -0.416 122.408 122.820 0.007 0.000 1.930 248 A HA -0.134 4.186 4.320 0.001 0.000 0.217 248 A C 1.913 179.480 177.584 -0.029 0.000 1.175 248 A CA 1.570 53.590 52.037 -0.030 0.000 0.627 248 A CB -0.463 18.510 19.000 -0.046 0.000 0.815 248 A HN 0.639 nan 8.150 nan 0.000 0.443 249 E N -0.277 119.900 120.200 -0.038 0.000 2.106 249 E HA -0.128 4.223 4.350 0.001 0.000 0.192 249 E C 1.839 178.405 176.600 -0.058 0.000 0.984 249 E CA 1.130 57.486 56.400 -0.075 0.000 0.806 249 E CB -0.272 29.339 29.700 -0.149 0.000 0.750 249 E HN 0.703 nan 8.360 nan 0.000 0.458 250 I N 1.600 122.151 120.570 -0.033 0.000 2.179 250 I HA -0.269 3.901 4.170 0.001 0.000 0.242 250 I C 1.963 178.073 176.117 -0.012 0.000 1.088 250 I CA 0.830 62.121 61.300 -0.014 0.000 1.357 250 I CB -0.263 37.748 38.000 0.019 0.000 1.051 250 I HN 0.078 nan 8.210 nan 0.000 0.409 251 N N 0.957 119.653 118.700 -0.008 0.000 2.381 251 N HA -0.055 4.685 4.740 0.001 0.000 0.182 251 N C 1.737 177.238 175.510 -0.015 0.000 1.025 251 N CA 1.207 54.252 53.050 -0.009 0.000 0.888 251 N CB -0.144 38.338 38.487 -0.008 0.000 0.965 251 N HN 0.339 nan 8.380 nan 0.000 0.438 252 A N 0.757 123.564 122.820 -0.022 0.000 2.119 252 A HA -0.046 4.275 4.320 0.001 0.000 0.217 252 A C 1.125 178.695 177.584 -0.022 0.000 1.153 252 A CA 0.796 52.819 52.037 -0.024 0.000 0.692 252 A CB 0.047 19.027 19.000 -0.032 0.000 0.799 252 A HN 0.165 nan 8.150 nan 0.000 0.458 253 K N -0.205 120.183 120.400 -0.021 0.000 2.209 253 K HA 0.358 4.678 4.320 0.001 0.000 0.238 253 K C 0.184 176.776 176.600 -0.014 0.000 1.028 253 K CA -0.342 55.934 56.287 -0.019 0.000 0.935 253 K CB 0.633 33.121 32.500 -0.019 0.000 1.162 253 K HN 0.096 nan 8.250 nan 0.000 0.485 254 S N 1.612 117.305 115.700 -0.013 0.000 2.555 254 S HA 0.028 4.499 4.470 0.001 0.000 0.293 254 S C -1.784 172.808 174.600 -0.014 0.000 1.248 254 S CA -1.193 57.000 58.200 -0.013 0.000 1.096 254 S CB 0.125 63.317 63.200 -0.013 0.000 0.881 254 S HN 0.258 nan 8.310 nan 0.000 0.498 255 P HA -0.168 nan 4.420 nan 0.000 0.215 255 P C 1.505 178.790 177.300 -0.025 0.000 1.153 255 P CA 1.048 64.138 63.100 -0.017 0.000 0.853 255 P CB 0.056 31.748 31.700 -0.012 0.000 0.788 256 Q N -0.376 119.411 119.800 -0.021 0.000 2.084 256 Q HA -0.177 4.164 4.340 0.001 0.000 0.202 256 Q C 2.017 177.999 176.000 -0.029 0.000 0.978 256 Q CA 1.908 57.696 55.803 -0.026 0.000 0.844 256 Q CB -0.653 28.072 28.738 -0.022 0.000 0.898 256 Q HN 0.104 nan 8.270 nan 0.000 0.426 257 A N 0.512 123.320 122.820 -0.020 0.000 1.933 257 A HA -0.192 4.128 4.320 0.001 0.000 0.218 257 A C 2.019 179.599 177.584 -0.008 0.000 1.175 257 A CA 1.330 53.360 52.037 -0.011 0.000 0.628 257 A CB -0.423 18.573 19.000 -0.006 0.000 0.814 257 A HN 0.440 nan 8.150 nan 0.000 0.444 258 Q N -0.639 119.151 119.800 -0.017 0.000 2.119 258 Q HA -0.173 4.168 4.340 0.001 0.000 0.201 258 Q C 2.231 178.195 176.000 -0.061 0.000 0.972 258 Q CA 1.672 57.466 55.803 -0.016 0.000 0.847 258 Q CB -0.333 28.394 28.738 -0.018 0.000 0.903 258 Q HN 0.820 nan 8.270 nan 0.000 0.433 259 R N -0.019 120.418 120.500 -0.105 0.000 2.073 259 R HA -0.055 4.286 4.340 0.001 0.000 0.229 259 R C 2.130 178.292 176.300 -0.229 0.000 1.120 259 R CA 0.955 56.911 56.100 -0.240 0.000 0.967 259 R CB 0.039 30.247 30.300 -0.154 0.000 0.862 259 R HN 0.078 nan 8.270 nan 0.000 0.436 260 M N 0.653 120.222 119.600 -0.052 0.000 2.117 260 M HA -0.127 4.354 4.480 0.001 0.000 0.262 260 M C 2.283 178.706 176.300 0.204 0.000 1.065 260 M CA 1.409 56.750 55.300 0.069 0.000 1.114 260 M CB -0.853 31.757 32.600 0.018 0.000 1.361 260 M HN 0.239 nan 8.290 nan 0.000 0.408 261 L N -0.085 121.190 121.223 0.087 0.000 2.017 261 L HA -0.225 4.116 4.340 0.001 0.000 0.208 261 L C 2.675 179.638 176.870 0.155 0.000 1.073 261 L CA 1.362 56.239 54.840 0.061 0.000 0.745 261 L CB -0.627 41.490 42.059 0.097 0.000 0.894 261 L HN 0.302 nan 8.230 nan 0.000 0.432 262 K N 0.330 120.792 120.400 0.103 0.000 2.032 262 K HA -0.217 4.104 4.320 0.001 0.000 0.209 262 K C 2.119 178.859 176.600 0.232 0.000 1.048 262 K CA 1.828 58.189 56.287 0.123 0.000 0.927 262 K CB -0.311 32.082 32.500 -0.178 0.000 0.712 262 K HN 0.159 nan 8.250 nan 0.000 0.441 263 F N 0.512 120.612 119.950 0.250 0.000 2.216 263 F HA -0.172 4.356 4.527 0.001 0.000 0.300 263 F C 2.476 178.426 175.800 0.249 0.000 1.085 263 F CA 0.205 58.380 58.000 0.292 0.000 1.326 263 F CB -0.172 39.024 39.000 0.327 0.000 1.027 263 F HN 0.216 nan 8.300 nan 0.000 0.497 264 A N 0.259 123.271 122.820 0.319 0.000 1.902 264 A HA -0.166 4.155 4.320 0.001 0.000 0.217 264 A C 1.910 179.409 177.584 -0.141 0.000 1.181 264 A CA 1.267 53.199 52.037 -0.176 0.000 0.623 264 A CB -1.211 17.630 19.000 -0.265 0.000 0.818 264 A HN 0.365 nan 8.150 nan 0.000 0.443 265 F N 0.351 120.353 119.950 0.087 0.000 2.186 265 F HA -0.140 4.387 4.527 0.001 0.000 0.299 265 F C 2.246 178.121 175.800 0.124 0.000 1.090 265 F CA 1.168 59.223 58.000 0.092 0.000 1.307 265 F CB -0.161 38.903 39.000 0.108 0.000 1.019 265 F HN 0.198 nan 8.300 nan 0.000 0.489 266 N N 0.449 119.357 118.700 0.346 0.000 2.270 266 N HA -0.113 4.627 4.740 0.001 0.000 0.181 266 N C 1.954 177.579 175.510 0.190 0.000 1.016 266 N CA 0.506 53.725 53.050 0.283 0.000 0.870 266 N CB -0.574 38.114 38.487 0.336 0.000 0.979 266 N HN 0.269 nan 8.380 nan 0.000 0.431 267 L N 0.732 122.028 121.223 0.122 0.000 1.957 267 L HA -0.236 4.104 4.340 0.001 0.000 0.228 267 L C 1.945 178.830 176.870 0.026 0.000 1.086 267 L CA 1.552 56.409 54.840 0.030 0.000 0.796 267 L CB -0.403 41.571 42.059 -0.140 0.000 0.900 267 L HN 0.140 nan 8.230 nan 0.000 0.439 268 L N -0.684 120.545 121.223 0.010 0.000 2.093 268 L HA -0.232 4.109 4.340 0.001 0.000 0.208 268 L C 2.248 179.147 176.870 0.048 0.000 1.085 268 L CA 1.114 55.962 54.840 0.014 0.000 0.755 268 L CB -0.720 41.341 42.059 0.003 0.000 0.904 268 L HN 0.370 nan 8.230 nan 0.000 0.435 269 D N 0.054 120.507 120.400 0.088 0.000 2.182 269 D HA -0.178 4.463 4.640 0.001 0.000 0.201 269 D C 1.254 177.608 176.300 0.090 0.000 0.986 269 D CA 1.220 55.285 54.000 0.108 0.000 0.847 269 D CB -0.110 40.800 40.800 0.183 0.000 0.942 269 D HN 0.283 nan 8.370 nan 0.000 0.467 270 D N -0.678 119.784 120.400 0.103 0.000 2.340 270 D HA 0.219 4.860 4.640 0.001 0.000 0.217 270 D C 1.434 177.766 176.300 0.054 0.000 1.081 270 D CA 0.494 54.561 54.000 0.112 0.000 0.842 270 D CB 0.454 41.358 40.800 0.174 0.000 0.934 270 D HN 0.161 nan 8.370 nan 0.000 0.511 271 G N 1.298 110.117 108.800 0.032 0.000 2.614 271 G HA2 -0.380 3.581 3.960 0.001 0.000 0.303 271 G HA3 -0.380 3.581 3.960 0.001 0.000 0.303 271 G C 1.127 176.023 174.900 -0.006 0.000 1.270 271 G CA 0.277 45.383 45.100 0.010 0.000 0.988 271 G HN 0.339 nan 8.290 nan 0.000 0.551 272 L N 0.443 121.657 121.223 -0.014 0.000 2.191 272 L HA -0.103 4.238 4.340 0.001 0.000 0.212 272 L C 3.158 179.990 176.870 -0.065 0.000 1.103 272 L CA 1.421 56.241 54.840 -0.032 0.000 0.769 272 L CB -0.614 41.428 42.059 -0.028 0.000 0.908 272 L HN 0.424 nan 8.230 nan 0.000 0.438 273 V N -0.171 119.698 119.914 -0.075 0.000 2.358 273 V HA -0.189 3.932 4.120 0.001 0.000 0.246 273 V C 2.640 178.616 176.094 -0.197 0.000 1.047 273 V CA 1.898 64.095 62.300 -0.173 0.000 1.035 273 V CB -1.340 30.382 31.823 -0.167 0.000 0.658 273 V HN 0.553 nan 8.190 nan 0.000 0.452 274 G N -0.688 108.063 108.800 -0.081 0.000 2.491 274 G HA2 -0.386 3.575 3.960 0.001 0.000 0.218 274 G HA3 -0.386 3.575 3.960 0.001 0.000 0.218 274 G C 1.557 176.438 174.900 -0.032 0.000 1.180 274 G CA 1.225 46.308 45.100 -0.028 0.000 0.774 274 G HN 0.551 nan 8.290 nan 0.000 0.562 275 Q N -0.388 119.396 119.800 -0.026 0.000 2.084 275 Q HA -0.167 4.174 4.340 0.001 0.000 0.202 275 Q C 2.543 178.529 176.000 -0.023 0.000 0.978 275 Q CA 1.758 57.565 55.803 0.006 0.000 0.844 275 Q CB -0.318 28.418 28.738 -0.004 0.000 0.898 275 Q HN 0.647 nan 8.270 nan 0.000 0.426 276 Q N 0.057 119.799 119.800 -0.096 0.000 2.077 276 Q HA -0.219 4.121 4.340 0.001 0.000 0.206 276 Q C 2.111 177.982 176.000 -0.216 0.000 0.989 276 Q CA 1.811 57.527 55.803 -0.145 0.000 0.853 276 Q CB -0.128 28.503 28.738 -0.179 0.000 0.907 276 Q HN 0.520 nan 8.270 nan 0.000 0.418 277 L N -0.556 120.466 121.223 -0.336 0.000 2.072 277 L HA -0.139 4.201 4.340 0.001 0.000 0.205 277 L C 2.340 178.920 176.870 -0.484 0.000 1.079 277 L CA 0.937 55.404 54.840 -0.622 0.000 0.752 277 L CB -0.400 41.013 42.059 -1.077 0.000 0.906 277 L HN 0.235 nan 8.230 nan 0.000 0.436 278 F N 0.488 120.257 119.950 -0.302 0.000 2.113 278 F HA -0.175 4.353 4.527 0.001 0.000 0.297 278 F C 2.416 178.184 175.800 -0.053 0.000 1.103 278 F CA 1.233 59.194 58.000 -0.064 0.000 1.248 278 F CB -0.236 38.769 39.000 0.008 0.000 0.999 278 F HN -0.008 nan 8.300 nan 0.000 0.475 279 A N 0.071 122.908 122.820 0.028 0.000 1.969 279 A HA -0.012 4.308 4.320 0.001 0.000 0.218 279 A C 2.458 179.972 177.584 -0.117 0.000 1.169 279 A CA 1.485 53.501 52.037 -0.034 0.000 0.635 279 A CB -1.759 17.248 19.000 0.011 0.000 0.810 279 A HN 0.494 nan 8.150 nan 0.000 0.445 280 G N -0.401 108.313 108.800 -0.142 0.000 2.418 280 G HA2 -0.203 3.758 3.960 0.001 0.000 0.217 280 G HA3 -0.203 3.758 3.960 0.001 0.000 0.217 280 G C 1.396 176.217 174.900 -0.133 0.000 1.158 280 G CA 0.999 46.015 45.100 -0.140 0.000 0.771 280 G HN 0.449 nan 8.290 nan 0.000 0.545 281 E N 0.925 121.029 120.200 -0.160 0.000 2.077 281 E HA -0.060 4.291 4.350 0.001 0.000 0.193 281 E C 2.931 179.421 176.600 -0.183 0.000 0.989 281 E CA 1.037 57.356 56.400 -0.135 0.000 0.800 281 E CB -0.635 28.999 29.700 -0.110 0.000 0.746 281 E HN 0.353 nan 8.360 nan 0.000 0.452 282 A N 0.744 123.404 122.820 -0.266 0.000 1.902 282 A HA -0.171 4.150 4.320 0.001 0.000 0.217 282 A C 2.460 179.983 177.584 -0.102 0.000 1.181 282 A CA 2.105 54.020 52.037 -0.202 0.000 0.623 282 A CB -0.956 17.928 19.000 -0.194 0.000 0.818 282 A HN 0.252 nan 8.150 nan 0.000 0.443 283 T N -0.671 113.833 114.554 -0.083 0.000 2.665 283 T HA -0.204 4.147 4.350 0.001 0.000 0.268 283 T C 2.078 176.778 174.700 0.000 0.000 1.035 283 T CA 1.620 63.699 62.100 -0.035 0.000 1.151 283 T CB -0.273 68.572 68.868 -0.040 0.000 0.862 283 T HN 0.552 nan 8.240 nan 0.000 0.438 284 R N 0.580 121.059 120.500 -0.035 0.000 2.083 284 R HA -0.057 4.283 4.340 0.001 0.000 0.237 284 R C 2.434 178.744 176.300 0.017 0.000 1.137 284 R CA 1.299 57.384 56.100 -0.025 0.000 0.951 284 R CB -0.503 29.762 30.300 -0.059 0.000 0.851 284 R HN 0.389 nan 8.270 nan 0.000 0.434 285 L N 0.282 121.494 121.223 -0.019 0.000 2.042 285 L HA -0.164 4.177 4.340 0.001 0.000 0.210 285 L C 2.785 179.660 176.870 0.008 0.000 1.076 285 L CA 1.482 56.313 54.840 -0.014 0.000 0.749 285 L CB -0.659 41.367 42.059 -0.054 0.000 0.893 285 L HN 0.280 nan 8.230 nan 0.000 0.432 286 A N -0.736 122.085 122.820 0.002 0.000 1.908 286 A HA -0.292 4.029 4.320 0.001 0.000 0.218 286 A C 2.229 179.828 177.584 0.025 0.000 1.181 286 A CA 1.570 53.603 52.037 -0.007 0.000 0.627 286 A CB -1.009 17.977 19.000 -0.022 0.000 0.818 286 A HN 0.472 nan 8.150 nan 0.000 0.445 287 Y N 0.097 120.366 120.300 -0.052 0.000 2.241 287 Y HA -0.238 4.312 4.550 0.001 0.000 0.286 287 Y C 2.285 178.168 175.900 -0.029 0.000 1.166 287 Y CA 2.189 60.266 58.100 -0.038 0.000 1.203 287 Y CB -0.251 38.190 38.460 -0.032 0.000 0.977 287 Y HN 0.311 nan 8.280 nan 0.000 0.529 288 M N -0.216 119.472 119.600 0.147 0.000 2.492 288 M HA -0.039 4.442 4.480 0.001 0.000 0.262 288 M C 0.873 177.179 176.300 0.011 0.000 1.090 288 M CA 0.884 56.240 55.300 0.093 0.000 1.110 288 M CB -0.445 32.200 32.600 0.076 0.000 1.407 288 M HN 0.189 nan 8.290 nan 0.000 0.470 289 T N -2.290 112.245 114.554 -0.032 0.000 2.868 289 T HA 0.083 4.433 4.350 0.001 0.000 0.292 289 T C 0.687 175.339 174.700 -0.079 0.000 1.028 289 T CA -0.755 61.315 62.100 -0.051 0.000 1.059 289 T CB 1.149 69.971 68.868 -0.076 0.000 0.991 289 T HN 0.042 nan 8.240 nan 0.000 0.531 290 D N 0.280 120.657 120.400 -0.039 0.000 2.117 290 D HA -0.127 4.514 4.640 0.001 0.000 0.197 290 D C 1.847 178.036 176.300 -0.184 0.000 0.987 290 D CA 1.560 55.566 54.000 0.011 0.000 0.829 290 D CB -0.252 40.679 40.800 0.218 0.000 0.961 290 D HN 0.924 nan 8.370 nan 0.000 0.460 291 E N 0.534 120.366 120.200 -0.614 0.000 2.085 291 E HA -0.177 4.174 4.350 0.001 0.000 0.194 291 E C 1.868 178.303 176.600 -0.275 0.000 0.994 291 E CA 1.289 57.049 56.400 -1.066 0.000 0.801 291 E CB 0.004 29.034 29.700 -1.117 0.000 0.743 291 E HN 0.179 nan 8.360 nan 0.000 0.453 292 A N 0.251 122.944 122.820 -0.211 0.000 2.016 292 A HA -0.010 4.311 4.320 0.001 0.000 0.217 292 A C 2.308 179.793 177.584 -0.164 0.000 1.162 292 A CA 0.770 52.715 52.037 -0.153 0.000 0.662 292 A CB -0.223 18.649 19.000 -0.212 0.000 0.812 292 A HN 0.222 nan 8.150 nan 0.000 0.450 293 V N 0.277 120.104 119.914 -0.144 0.000 2.261 293 V HA -0.258 3.863 4.120 0.001 0.000 0.246 293 V C 2.642 178.714 176.094 -0.035 0.000 1.047 293 V CA 2.493 64.734 62.300 -0.099 0.000 1.015 293 V CB -0.594 31.201 31.823 -0.046 0.000 0.642 293 V HN 0.778 nan 8.190 nan 0.000 0.446 294 E N 0.995 121.203 120.200 0.012 0.000 2.070 294 E HA -0.197 4.154 4.350 0.001 0.000 0.197 294 E C 2.137 178.719 176.600 -0.030 0.000 1.004 294 E CA 2.118 58.536 56.400 0.030 0.000 0.805 294 E CB -1.014 28.782 29.700 0.160 0.000 0.744 294 E HN 0.464 nan 8.360 nan 0.000 0.451 295 G N 0.213 109.051 108.800 0.062 0.000 2.446 295 G HA2 -0.335 3.626 3.960 0.001 0.000 0.217 295 G HA3 -0.335 3.626 3.960 0.001 0.000 0.217 295 G C 1.819 176.765 174.900 0.076 0.000 1.168 295 G CA 0.937 46.133 45.100 0.159 0.000 0.771 295 G HN 0.262 nan 8.290 nan 0.000 0.551 296 R N 0.061 120.569 120.500 0.014 0.000 2.096 296 R HA -0.066 4.274 4.340 0.001 0.000 0.235 296 R C 2.289 178.638 176.300 0.082 0.000 1.127 296 R CA 1.458 57.571 56.100 0.020 0.000 0.968 296 R CB -0.173 30.080 30.300 -0.077 0.000 0.861 296 R HN 0.280 nan 8.270 nan 0.000 0.440 297 D N 0.332 120.755 120.400 0.037 0.000 2.087 297 D HA -0.157 4.483 4.640 0.001 0.000 0.192 297 D C 1.673 177.999 176.300 0.043 0.000 0.993 297 D CA 1.704 55.724 54.000 0.032 0.000 0.828 297 D CB -0.401 40.400 40.800 0.003 0.000 0.968 297 D HN 0.247 nan 8.370 nan 0.000 0.448 298 A N -0.291 122.543 122.820 0.023 0.000 2.131 298 A HA -0.157 4.164 4.320 0.001 0.000 0.220 298 A C 1.921 179.565 177.584 0.099 0.000 1.158 298 A CA 0.749 52.793 52.037 0.011 0.000 0.665 298 A CB -0.777 18.182 19.000 -0.068 0.000 0.795 298 A HN 0.218 nan 8.150 nan 0.000 0.460 299 F N 0.110 120.051 119.950 -0.015 0.000 2.149 299 F HA 0.045 4.573 4.527 0.001 0.000 0.294 299 F C 1.815 177.614 175.800 -0.001 0.000 1.095 299 F CA 1.350 59.352 58.000 0.002 0.000 1.276 299 F CB -0.226 38.784 39.000 0.016 0.000 1.023 299 F HN 0.148 nan 8.300 nan 0.000 0.480 300 L N -0.373 120.866 121.223 0.025 0.000 2.023 300 L HA -0.139 4.201 4.340 0.001 0.000 0.205 300 L C 2.153 178.976 176.870 -0.079 0.000 1.073 300 L CA 1.204 56.007 54.840 -0.061 0.000 0.745 300 L CB -1.004 41.071 42.059 0.026 0.000 0.900 300 L HN 0.021 nan 8.230 nan 0.000 0.435 301 Q N 0.471 120.248 119.800 -0.039 0.000 2.541 301 Q HA -0.094 4.246 4.340 0.001 0.000 0.215 301 Q C -0.069 175.896 176.000 -0.060 0.000 0.977 301 Q CA 0.241 56.018 55.803 -0.044 0.000 0.934 301 Q CB -0.022 28.699 28.738 -0.029 0.000 0.988 301 Q HN 0.193 nan 8.270 nan 0.000 0.521 302 K N 0.675 121.023 120.400 -0.087 0.000 3.156 302 K HA -0.253 4.067 4.320 0.001 0.000 0.266 302 K C -0.756 175.811 176.600 -0.054 0.000 0.966 302 K CA 0.716 56.947 56.287 -0.094 0.000 0.719 302 K CB -1.022 31.412 32.500 -0.110 0.000 1.333 302 K HN 0.334 nan 8.250 nan 0.000 0.468 303 R N -1.343 119.133 120.500 -0.040 0.000 2.960 303 R HA 0.686 5.026 4.340 0.001 0.000 0.249 303 R C -2.861 173.417 176.300 -0.037 0.000 1.192 303 R CA -2.203 53.873 56.100 -0.040 0.000 1.035 303 R CB 0.383 30.652 30.300 -0.051 0.000 1.234 303 R HN -0.195 nan 8.270 nan 0.000 0.493 304 P HA 0.275 nan 4.420 nan 0.000 0.293 304 P C -2.437 174.762 177.300 -0.168 0.000 1.300 304 P CA -1.558 61.501 63.100 -0.068 0.000 0.792 304 P CB 0.462 32.136 31.700 -0.044 0.000 0.925 305 P HA 0.110 nan 4.420 nan 0.000 0.269 305 P C -0.715 176.153 177.300 -0.720 0.000 1.209 305 P CA 0.252 62.991 63.100 -0.603 0.000 0.776 305 P CB 0.557 31.651 31.700 -1.010 0.000 0.876 306 D N 1.360 121.392 120.400 -0.613 0.000 2.454 306 D HA 0.234 4.874 4.640 0.001 0.000 0.225 306 D C 0.009 176.145 176.300 -0.272 0.000 1.081 306 D CA -0.186 53.580 54.000 -0.390 0.000 0.864 306 D CB 0.060 40.736 40.800 -0.207 0.000 1.040 306 D HN 0.356 nan 8.370 nan 0.000 0.517 307 W N 1.936 123.322 121.300 0.143 0.000 3.256 307 W HA 0.034 4.694 4.660 0.001 0.000 0.269 307 W C 2.062 178.604 176.519 0.040 0.000 1.310 307 W CA -0.385 57.117 57.345 0.262 0.000 1.673 307 W CB -0.154 29.436 29.460 0.216 0.000 1.115 307 W HN 0.317 nan 8.180 nan 0.000 0.686 308 S N 1.559 117.292 115.700 0.055 0.000 2.378 308 S HA -0.259 4.212 4.470 0.001 0.000 0.229 308 S C -0.359 174.113 174.600 -0.214 0.000 1.052 308 S CA 1.474 59.635 58.200 -0.065 0.000 1.084 308 S CB -2.220 60.926 63.200 -0.090 0.000 0.950 308 S HN 0.180 nan 8.310 nan 0.000 0.440 309 P HA 0.129 nan 4.420 nan 0.000 0.226 309 P C -0.226 176.726 177.300 -0.580 0.000 1.153 309 P CA 0.582 63.291 63.100 -0.652 0.000 0.777 309 P CB -0.263 30.881 31.700 -0.926 0.000 0.794 310 F N 0.754 120.751 119.950 0.079 0.000 2.411 310 F HA 0.435 4.962 4.527 0.001 0.000 0.352 310 F C -2.050 173.705 175.800 -0.075 0.000 1.123 310 F CA -3.084 54.945 58.000 0.049 0.000 1.044 310 F CB 0.268 39.353 39.000 0.142 0.000 1.135 310 F HN -0.270 nan 8.300 nan 0.000 0.461 311 P HA 0.180 nan 4.420 nan 0.000 0.272 311 P C -0.546 176.521 177.300 -0.389 0.000 1.223 311 P CA -0.638 62.238 63.100 -0.373 0.000 0.784 311 P CB 0.664 31.933 31.700 -0.719 0.000 0.923 312 R N 2.459 122.848 120.500 -0.184 0.000 2.608 312 R HA 0.180 4.521 4.340 0.001 0.000 0.277 312 R C -0.258 176.044 176.300 0.002 0.000 1.341 312 R CA -0.252 55.816 56.100 -0.054 0.000 1.199 312 R CB -0.631 29.677 30.300 0.012 0.000 1.156 312 R HN 0.547 nan 8.270 nan 0.000 0.558 313 Y N 2.981 123.350 120.300 0.115 0.000 2.610 313 Y HA -0.056 4.495 4.550 0.001 0.000 0.332 313 Y C 0.835 176.843 175.900 0.181 0.000 1.201 313 Y CA 0.185 58.336 58.100 0.084 0.000 1.465 313 Y CB 0.206 38.667 38.460 0.003 0.000 1.283 313 Y HN 0.405 nan 8.280 nan 0.000 0.563 314 F N 0.000 120.054 119.950 0.173 0.000 2.286 314 F HA 0.000 4.528 4.527 0.001 0.000 0.279 314 F CA 0.000 58.063 58.000 0.105 0.000 1.383 314 F CB 0.000 39.036 39.000 0.059 0.000 1.145 314 F HN 0.000 nan 8.300 nan 0.000 0.574