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 1gs6_1_X DATA FIRST_RESID 1 DATA SEQUENCE QDADKLPHTK VTLVAPPQVH PHEQATKSGP KVVEFTMTIE EKKMVIDDKG DATA SEQUENCE TTLQAMTFNG SMPGPTLVVH EGDYVQLTLV NPATNAMPHN VDFHGATGAL DATA SEQUENCE GGAKLTNVNP GEQATLRFKA DRSGTFVYHC APEGMVPWHV VSGASGTLMV DATA SEQUENCE LPRDGLKDPQ GKPLHYDRAY TIGEFDLYIP KGPDGKYKDY ATLAESYGDT DATA SEQUENCE VQVMRTLTPS HIVFNGKVGA LTGANALTAK VGETVLLIHS QANRDTRPHL DATA SEQUENCE IGGHGDWVWE TGKFANPPQR DLETWFIRGG SAGAALYTFK QPGVYAYLNH DATA SEQUENCE NLIEAFELGA AGHIKVEGKW NDDLMKQIKA PAPIPR 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.032 176.000 0.053 0.000 1.003 1 Q CA 0.000 55.847 55.803 0.074 0.000 1.022 1 Q CB 0.000 28.818 28.738 0.134 0.000 1.108 2 D N 0.224 120.622 120.400 -0.002 0.000 2.449 2 D HA 0.112 4.752 4.640 0.001 0.000 0.236 2 D C 0.755 176.949 176.300 -0.176 0.000 1.149 2 D CA 0.858 54.824 54.000 -0.057 0.000 0.878 2 D CB 1.356 42.130 40.800 -0.044 0.000 1.198 2 D HN 0.366 nan 8.370 nan 0.000 0.446 3 A N 3.341 125.991 122.820 -0.284 0.000 1.911 3 A HA -0.063 4.258 4.320 0.001 0.000 0.212 3 A C 1.739 179.175 177.584 -0.247 0.000 1.189 3 A CA 0.598 52.307 52.037 -0.546 0.000 0.639 3 A CB -0.146 18.135 19.000 -1.198 0.000 0.839 3 A HN 0.620 nan 8.150 nan 0.000 0.449 4 D N 0.217 120.531 120.400 -0.144 0.000 2.265 4 D HA -0.104 4.537 4.640 0.001 0.000 0.208 4 D C 1.533 177.819 176.300 -0.023 0.000 0.977 4 D CA 1.123 55.095 54.000 -0.046 0.000 0.871 4 D CB -0.010 40.757 40.800 -0.055 0.000 0.925 4 D HN 0.566 nan 8.370 nan 0.000 0.485 5 K N -0.506 119.871 120.400 -0.039 0.000 2.354 5 K HA 0.173 4.494 4.320 0.001 0.000 0.194 5 K C 0.845 177.444 176.600 -0.002 0.000 1.045 5 K CA -0.127 56.146 56.287 -0.024 0.000 1.026 5 K CB 0.757 33.241 32.500 -0.026 0.000 0.866 5 K HN 0.056 nan 8.250 nan 0.000 0.530 6 L N 3.243 124.466 121.223 -0.000 0.000 2.473 6 L HA 0.148 4.488 4.340 0.001 0.000 0.268 6 L C -2.003 174.933 176.870 0.109 0.000 1.215 6 L CA -2.059 52.794 54.840 0.021 0.000 0.823 6 L CB -0.415 41.632 42.059 -0.020 0.000 1.099 6 L HN -0.094 nan 8.230 nan 0.000 0.483 7 P HA 0.101 nan 4.420 nan 0.000 0.272 7 P C -1.104 176.296 177.300 0.165 0.000 1.230 7 P CA 0.073 63.238 63.100 0.109 0.000 0.788 7 P CB 0.506 32.228 31.700 0.038 0.000 0.949 8 H N -0.951 118.081 119.070 -0.064 0.000 2.600 8 H HA 0.461 5.017 4.556 0.001 0.000 0.357 8 H C -0.321 174.957 175.328 -0.085 0.000 1.106 8 H CA -0.476 55.525 56.048 -0.078 0.000 1.193 8 H CB 2.387 32.100 29.762 -0.081 0.000 1.594 8 H HN 0.342 nan 8.280 nan 0.000 0.526 9 T N 1.799 116.334 114.554 -0.032 0.000 2.864 9 T HA 0.407 4.757 4.350 0.001 0.000 0.289 9 T C -1.262 173.348 174.700 -0.150 0.000 1.082 9 T CA -0.861 61.195 62.100 -0.072 0.000 1.009 9 T CB 1.516 70.337 68.868 -0.078 0.000 1.234 9 T HN 0.523 nan 8.240 nan 0.000 0.526 10 K N 1.860 122.164 120.400 -0.160 0.000 2.426 10 K HA 0.670 4.991 4.320 0.001 0.000 0.254 10 K C -1.328 175.118 176.600 -0.257 0.000 0.936 10 K CA -0.779 55.377 56.287 -0.219 0.000 0.801 10 K CB 2.346 34.768 32.500 -0.130 0.000 1.139 10 K HN 0.313 nan 8.250 nan 0.000 0.424 11 V N 1.787 121.450 119.914 -0.418 0.000 2.612 11 V HA 0.309 4.429 4.120 0.001 0.000 0.301 11 V C -0.054 175.907 176.094 -0.222 0.000 1.046 11 V CA -0.525 61.544 62.300 -0.386 0.000 0.946 11 V CB 1.983 33.423 31.823 -0.638 0.000 1.003 11 V HN 0.730 nan 8.190 nan 0.000 0.459 12 T N 5.680 120.149 114.554 -0.141 0.000 2.801 12 T HA 0.488 4.839 4.350 0.001 0.000 0.306 12 T C -0.159 174.552 174.700 0.019 0.000 1.020 12 T CA -0.197 61.882 62.100 -0.034 0.000 0.948 12 T CB 0.148 69.008 68.868 -0.013 0.000 0.962 12 T HN 0.336 nan 8.240 nan 0.000 0.465 13 L N 4.301 125.574 121.223 0.085 0.000 2.453 13 L HA 0.424 4.765 4.340 0.001 0.000 0.272 13 L C 0.706 177.667 176.870 0.152 0.000 1.182 13 L CA -0.414 54.524 54.840 0.163 0.000 0.858 13 L CB 0.426 42.593 42.059 0.180 0.000 1.120 13 L HN 0.383 nan 8.230 nan 0.000 0.474 14 V N 0.573 120.598 119.914 0.185 0.000 3.096 14 V HA 0.862 4.982 4.120 0.001 0.000 0.319 14 V C 0.178 176.349 176.094 0.129 0.000 1.103 14 V CA -0.988 61.398 62.300 0.143 0.000 1.016 14 V CB 1.627 33.538 31.823 0.146 0.000 1.090 14 V HN 0.801 nan 8.190 nan 0.000 0.449 15 A N 2.222 125.105 122.820 0.105 0.000 2.354 15 A HA 0.761 5.081 4.320 0.001 0.000 0.269 15 A C -2.350 175.290 177.584 0.094 0.000 1.109 15 A CA -1.537 50.556 52.037 0.093 0.000 0.800 15 A CB -0.388 18.657 19.000 0.074 0.000 1.045 15 A HN 0.834 nan 8.150 nan 0.000 0.489 16 P HA 0.098 nan 4.420 nan 0.000 0.267 16 P C -1.884 175.463 177.300 0.078 0.000 1.200 16 P CA -0.637 62.513 63.100 0.082 0.000 0.772 16 P CB 0.231 31.971 31.700 0.066 0.000 0.855 17 P HA 0.017 nan 4.420 nan 0.000 0.257 17 P C -0.201 177.235 177.300 0.227 0.000 1.281 17 P CA 0.507 63.681 63.100 0.124 0.000 0.826 17 P CB 0.454 32.194 31.700 0.065 0.000 1.237 18 Q N 0.113 120.027 119.800 0.190 0.000 2.318 18 Q HA 0.378 4.719 4.340 0.001 0.000 0.222 18 Q C -0.026 176.035 176.000 0.102 0.000 1.003 18 Q CA -0.489 55.410 55.803 0.160 0.000 0.936 18 Q CB 1.020 29.839 28.738 0.134 0.000 1.204 18 Q HN -0.104 nan 8.270 nan 0.000 0.524 19 V N 0.875 120.825 119.914 0.060 0.000 2.680 19 V HA 0.178 4.298 4.120 0.001 0.000 0.309 19 V C 0.166 176.302 176.094 0.070 0.000 1.052 19 V CA -0.978 61.337 62.300 0.026 0.000 0.908 19 V CB 1.570 33.371 31.823 -0.036 0.000 1.001 19 V HN 0.856 nan 8.190 nan 0.000 0.431 20 H N 3.105 122.269 119.070 0.156 0.000 2.852 20 H HA 0.235 4.792 4.556 0.001 0.000 0.362 20 H C -2.620 172.870 175.328 0.271 0.000 1.122 20 H CA -1.686 54.468 56.048 0.177 0.000 1.419 20 H CB 0.393 30.256 29.762 0.168 0.000 1.401 20 H HN 0.323 nan 8.280 nan 0.000 0.609 21 P HA 0.074 nan 4.420 nan 0.000 0.268 21 P C -0.327 177.182 177.300 0.348 0.000 1.205 21 P CA 0.673 63.909 63.100 0.226 0.000 0.771 21 P CB 0.404 32.185 31.700 0.134 0.000 0.858 22 H N -0.654 118.489 119.070 0.122 0.000 2.967 22 H HA 0.441 4.998 4.556 0.001 0.000 0.318 22 H C -1.304 174.085 175.328 0.101 0.000 1.375 22 H CA -0.937 55.201 56.048 0.150 0.000 1.132 22 H CB 0.837 30.672 29.762 0.121 0.000 1.848 22 H HN 0.327 nan 8.280 nan 0.000 0.524 23 E N 0.568 120.885 120.200 0.194 0.000 2.214 23 E HA 0.223 4.573 4.350 0.001 0.000 0.274 23 E C 0.372 177.119 176.600 0.244 0.000 0.977 23 E CA -0.719 55.739 56.400 0.097 0.000 0.827 23 E CB 2.741 32.484 29.700 0.071 0.000 1.130 23 E HN 0.528 nan 8.360 nan 0.000 0.394 24 Q N 0.905 120.749 119.800 0.073 0.000 1.822 24 Q HA 0.062 4.403 4.340 0.001 0.000 0.251 24 Q C 0.302 176.408 176.000 0.177 0.000 0.969 24 Q CA 0.743 56.598 55.803 0.085 0.000 0.875 24 Q CB -0.108 28.554 28.738 -0.128 0.000 0.917 24 Q HN 0.588 nan 8.270 nan 0.000 0.428 25 A N 0.696 123.552 122.820 0.060 0.000 2.363 25 A HA 0.394 4.714 4.320 0.001 0.000 0.270 25 A C -0.329 177.230 177.584 -0.042 0.000 1.121 25 A CA 0.005 52.057 52.037 0.024 0.000 0.800 25 A CB 1.000 19.995 19.000 -0.008 0.000 1.052 25 A HN 0.206 nan 8.150 nan 0.000 0.493 26 T N 0.727 115.202 114.554 -0.131 0.000 2.887 26 T HA 0.395 4.746 4.350 0.001 0.000 0.288 26 T C 0.888 175.509 174.700 -0.132 0.000 1.021 26 T CA -0.608 61.373 62.100 -0.199 0.000 1.000 26 T CB 1.109 69.704 68.868 -0.454 0.000 1.034 26 T HN 0.661 nan 8.240 nan 0.000 0.467 27 K N 1.297 121.636 120.400 -0.101 0.000 2.211 27 K HA 0.176 4.496 4.320 0.001 0.000 0.201 27 K C 1.152 177.711 176.600 -0.069 0.000 1.052 27 K CA 0.084 56.329 56.287 -0.070 0.000 0.973 27 K CB 0.066 32.533 32.500 -0.054 0.000 0.766 27 K HN 0.424 nan 8.250 nan 0.000 0.466 28 S N 0.088 115.737 115.700 -0.086 0.000 2.572 28 S HA 0.122 4.592 4.470 0.001 0.000 0.262 28 S C 0.463 175.027 174.600 -0.059 0.000 1.375 28 S CA -0.079 58.079 58.200 -0.070 0.000 0.996 28 S CB 0.735 63.885 63.200 -0.084 0.000 0.892 28 S HN 0.389 nan 8.310 nan 0.000 0.562 29 G N 0.624 109.404 108.800 -0.034 0.000 2.597 29 G HA2 0.588 4.548 3.960 0.001 0.000 0.317 29 G HA3 0.588 4.548 3.960 0.001 0.000 0.317 29 G C -3.040 171.860 174.900 0.001 0.000 1.230 29 G CA -1.700 43.392 45.100 -0.013 0.000 0.996 29 G HN 0.443 nan 8.290 nan 0.000 0.490 30 P HA 0.034 nan 4.420 nan 0.000 0.261 30 P C -0.485 176.845 177.300 0.051 0.000 1.158 30 P CA 0.637 63.771 63.100 0.057 0.000 0.758 30 P CB 0.366 32.127 31.700 0.103 0.000 0.763 31 K N 1.517 121.944 120.400 0.045 0.000 2.378 31 K HA 0.590 4.911 4.320 0.001 0.000 0.244 31 K C -0.856 175.729 176.600 -0.024 0.000 1.039 31 K CA -1.073 55.213 56.287 -0.001 0.000 0.863 31 K CB 0.961 33.446 32.500 -0.025 0.000 1.326 31 K HN 0.007 nan 8.250 nan 0.000 0.460 32 V N 1.707 121.506 119.914 -0.192 0.000 2.347 32 V HA 0.244 4.365 4.120 0.001 0.000 0.280 32 V C -0.430 175.481 176.094 -0.305 0.000 1.021 32 V CA -0.866 61.226 62.300 -0.347 0.000 0.847 32 V CB 1.416 32.676 31.823 -0.938 0.000 0.990 32 V HN 0.384 nan 8.190 nan 0.000 0.444 33 V N 5.053 124.833 119.914 -0.224 0.000 2.394 33 V HA 0.432 4.552 4.120 0.001 0.000 0.282 33 V C 0.062 175.930 176.094 -0.378 0.000 1.031 33 V CA -0.726 61.401 62.300 -0.288 0.000 0.881 33 V CB 1.619 33.312 31.823 -0.216 0.000 0.982 33 V HN 0.872 nan 8.190 nan 0.000 0.451 34 E N 4.083 124.004 120.200 -0.465 0.000 2.175 34 E HA 0.660 5.010 4.350 0.001 0.000 0.278 34 E C -1.514 174.772 176.600 -0.524 0.000 0.969 34 E CA -0.265 55.929 56.400 -0.342 0.000 0.796 34 E CB 1.792 31.389 29.700 -0.172 0.000 1.104 34 E HN 0.536 nan 8.360 nan 0.000 0.395 35 F N 0.142 120.043 119.950 -0.081 0.000 2.613 35 F HA 0.455 4.982 4.527 0.000 0.000 0.314 35 F C 0.126 175.908 175.800 -0.029 0.000 1.075 35 F CA -0.776 57.188 58.000 -0.061 0.000 0.945 35 F CB 2.389 41.350 39.000 -0.066 0.000 1.310 35 F HN 0.138 nan 8.300 nan 0.000 0.467 36 T N 2.832 117.504 114.554 0.197 0.000 2.886 36 T HA 0.714 5.065 4.350 0.001 0.000 0.292 36 T C -0.757 174.019 174.700 0.126 0.000 1.012 36 T CA -0.630 61.547 62.100 0.128 0.000 0.982 36 T CB 1.345 70.262 68.868 0.083 0.000 1.018 36 T HN 0.427 nan 8.240 nan 0.000 0.451 37 M N 1.928 121.598 119.600 0.117 0.000 2.433 37 M HA 0.429 4.909 4.480 0.001 0.000 0.290 37 M C -0.835 175.549 176.300 0.140 0.000 1.173 37 M CA -0.734 54.646 55.300 0.134 0.000 0.905 37 M CB 2.836 35.522 32.600 0.144 0.000 1.692 37 M HN 0.469 nan 8.290 nan 0.000 0.462 38 T N 2.874 117.501 114.554 0.122 0.000 2.823 38 T HA 0.632 4.983 4.350 0.001 0.000 0.279 38 T C -0.209 174.512 174.700 0.035 0.000 0.998 38 T CA -0.530 61.614 62.100 0.074 0.000 0.994 38 T CB 1.029 69.925 68.868 0.046 0.000 0.960 38 T HN 0.408 nan 8.240 nan 0.000 0.448 39 I N 2.676 123.210 120.570 -0.060 0.000 2.428 39 I HA 0.270 4.440 4.170 0.001 0.000 0.289 39 I C 0.651 176.642 176.117 -0.211 0.000 1.019 39 I CA -0.137 60.999 61.300 -0.272 0.000 1.351 39 I CB 0.707 38.434 38.000 -0.456 0.000 1.412 39 I HN 0.491 nan 8.210 nan 0.000 0.513 40 E N 5.764 125.822 120.200 -0.237 0.000 2.244 40 E HA 0.293 4.643 4.350 0.001 0.000 0.260 40 E C -1.229 175.256 176.600 -0.192 0.000 0.884 40 E CA -0.629 55.677 56.400 -0.157 0.000 0.777 40 E CB 1.778 31.420 29.700 -0.096 0.000 1.197 40 E HN 0.523 nan 8.360 nan 0.000 0.416 41 E N 3.274 123.385 120.200 -0.148 0.000 2.229 41 E HA 0.232 4.582 4.350 0.001 0.000 0.283 41 E C -0.462 176.085 176.600 -0.089 0.000 1.030 41 E CA -0.153 56.168 56.400 -0.132 0.000 0.836 41 E CB 0.865 30.518 29.700 -0.078 0.000 1.068 41 E HN 0.348 nan 8.360 nan 0.000 0.401 42 K N 1.384 121.729 120.400 -0.092 0.000 2.568 42 K HA 0.372 4.693 4.320 0.001 0.000 0.273 42 K C -1.308 175.259 176.600 -0.056 0.000 0.951 42 K CA -1.151 55.099 56.287 -0.062 0.000 0.854 42 K CB 1.441 33.903 32.500 -0.064 0.000 1.424 42 K HN 0.149 nan 8.250 nan 0.000 0.427 43 K N 3.565 123.946 120.400 -0.031 0.000 2.276 43 K HA 0.318 4.639 4.320 0.001 0.000 0.285 43 K C -0.571 176.007 176.600 -0.037 0.000 1.062 43 K CA -0.458 55.817 56.287 -0.020 0.000 0.918 43 K CB 0.613 33.116 32.500 0.005 0.000 1.055 43 K HN 0.708 nan 8.250 nan 0.000 0.477 44 M N 2.123 121.691 119.600 -0.054 0.000 2.591 44 M HA 0.374 4.855 4.480 0.001 0.000 0.306 44 M C -0.783 175.473 176.300 -0.073 0.000 1.190 44 M CA -1.351 53.909 55.300 -0.067 0.000 0.889 44 M CB 1.756 34.302 32.600 -0.090 0.000 1.728 44 M HN 0.056 nan 8.290 nan 0.000 0.458 45 V N 3.010 122.884 119.914 -0.067 0.000 2.432 45 V HA 0.128 4.248 4.120 0.001 0.000 0.271 45 V C 0.878 176.912 176.094 -0.099 0.000 1.046 45 V CA -0.204 62.053 62.300 -0.071 0.000 0.945 45 V CB 0.684 32.480 31.823 -0.046 0.000 0.992 45 V HN 0.908 nan 8.190 nan 0.000 0.471 46 I N 1.017 121.500 120.570 -0.145 0.000 4.070 46 I HA 0.386 4.556 4.170 0.001 0.000 0.328 46 I C 0.446 176.470 176.117 -0.154 0.000 1.298 46 I CA 0.213 61.403 61.300 -0.183 0.000 1.173 46 I CB 0.120 37.945 38.000 -0.292 0.000 1.051 46 I HN 0.648 nan 8.210 nan 0.000 0.409 47 D N -0.087 120.247 120.400 -0.110 0.000 2.904 47 D HA 0.188 4.828 4.640 0.001 0.000 0.290 47 D C -0.062 176.229 176.300 -0.015 0.000 1.180 47 D CA -0.077 53.899 54.000 -0.039 0.000 1.065 47 D CB -0.070 40.745 40.800 0.025 0.000 1.386 47 D HN 0.136 nan 8.370 nan 0.000 0.599 48 D N -1.352 119.054 120.400 0.010 0.000 2.395 48 D HA 0.074 4.714 4.640 0.001 0.000 0.213 48 D C 0.331 176.644 176.300 0.023 0.000 1.110 48 D CA -0.130 53.877 54.000 0.012 0.000 0.835 48 D CB 0.390 41.198 40.800 0.013 0.000 0.965 48 D HN 0.268 nan 8.370 nan 0.000 0.505 49 K N 0.320 120.742 120.400 0.036 0.000 2.414 49 K HA 0.275 4.595 4.320 0.001 0.000 0.204 49 K C 0.772 177.400 176.600 0.046 0.000 1.026 49 K CA 0.167 56.483 56.287 0.049 0.000 1.108 49 K CB 1.167 33.716 32.500 0.083 0.000 0.855 49 K HN 0.163 nan 8.250 nan 0.000 0.517 50 G N 1.911 110.726 108.800 0.024 0.000 2.143 50 G HA2 -0.254 3.707 3.960 0.001 0.000 0.248 50 G HA3 -0.254 3.707 3.960 0.001 0.000 0.248 50 G C 0.181 175.086 174.900 0.009 0.000 0.991 50 G CA 0.314 45.422 45.100 0.012 0.000 0.689 50 G HN 0.275 nan 8.290 nan 0.000 0.522 51 T N 1.609 116.163 114.554 0.001 0.000 2.930 51 T HA 0.492 4.843 4.350 0.001 0.000 0.306 51 T C 0.918 175.564 174.700 -0.091 0.000 1.045 51 T CA 0.863 62.942 62.100 -0.035 0.000 1.134 51 T CB 1.237 70.028 68.868 -0.129 0.000 0.961 51 T HN 0.954 nan 8.240 nan 0.000 0.545 52 T N 0.663 115.182 114.554 -0.059 0.000 2.940 52 T HA 0.726 5.076 4.350 0.001 0.000 0.288 52 T C -0.821 173.850 174.700 -0.049 0.000 1.033 52 T CA -1.068 61.000 62.100 -0.052 0.000 1.033 52 T CB 1.437 70.303 68.868 -0.004 0.000 1.079 52 T HN 0.388 nan 8.240 nan 0.000 0.496 53 L N 1.030 122.224 121.223 -0.049 0.000 2.408 53 L HA 0.475 4.816 4.340 0.001 0.000 0.268 53 L C -0.762 176.108 176.870 0.001 0.000 0.986 53 L CA -0.538 54.287 54.840 -0.025 0.000 0.820 53 L CB 2.270 44.270 42.059 -0.097 0.000 1.303 53 L HN 0.627 nan 8.230 nan 0.000 0.411 54 Q N 4.126 123.958 119.800 0.053 0.000 2.389 54 Q HA 0.536 4.876 4.340 0.001 0.000 0.244 54 Q C -0.481 175.492 176.000 -0.046 0.000 1.056 54 Q CA -0.049 55.775 55.803 0.035 0.000 0.908 54 Q CB 1.238 30.038 28.738 0.105 0.000 1.273 54 Q HN 0.763 nan 8.270 nan 0.000 0.471 55 A N 3.644 126.403 122.820 -0.101 0.000 2.294 55 A HA 0.831 5.152 4.320 0.001 0.000 0.330 55 A C -0.255 177.192 177.584 -0.229 0.000 1.133 55 A CA -0.590 51.343 52.037 -0.173 0.000 0.836 55 A CB 0.977 19.875 19.000 -0.171 0.000 1.190 55 A HN 0.711 nan 8.150 nan 0.000 0.492 56 M N 2.118 121.542 119.600 -0.294 0.000 2.151 56 M HA 0.392 4.873 4.480 0.001 0.000 0.290 56 M C -0.566 175.526 176.300 -0.345 0.000 0.965 56 M CA -0.300 54.781 55.300 -0.365 0.000 0.930 56 M CB 2.126 34.443 32.600 -0.473 0.000 1.560 56 M HN 0.849 nan 8.290 nan 0.000 0.438 57 T N -0.738 113.611 114.554 -0.341 0.000 2.906 57 T HA 0.710 5.061 4.350 0.001 0.000 0.295 57 T C -0.795 173.734 174.700 -0.285 0.000 1.061 57 T CA -0.667 61.283 62.100 -0.250 0.000 1.000 57 T CB 1.337 70.118 68.868 -0.145 0.000 1.103 57 T HN 0.284 nan 8.240 nan 0.000 0.486 58 F N 2.246 122.174 119.950 -0.037 0.000 2.420 58 F HA 0.395 4.922 4.527 0.000 0.000 0.352 58 F C 1.229 177.037 175.800 0.013 0.000 1.108 58 F CA -0.223 57.781 58.000 0.007 0.000 1.162 58 F CB 0.408 39.475 39.000 0.111 0.000 1.118 58 F HN 0.709 nan 8.300 nan 0.000 0.510 59 N N 2.156 120.951 118.700 0.159 0.000 2.714 59 N HA -0.211 4.530 4.740 0.001 0.000 0.250 59 N C 1.035 176.577 175.510 0.053 0.000 1.117 59 N CA 1.314 54.425 53.050 0.101 0.000 0.719 59 N CB -1.250 37.315 38.487 0.129 0.000 1.081 59 N HN 1.081 nan 8.380 nan 0.000 0.557 60 G N -2.327 106.479 108.800 0.009 0.000 2.162 60 G HA2 -0.295 3.665 3.960 0.001 0.000 0.260 60 G HA3 -0.295 3.665 3.960 0.001 0.000 0.260 60 G C 0.099 174.988 174.900 -0.018 0.000 0.976 60 G CA 1.135 46.223 45.100 -0.019 0.000 0.655 60 G HN 1.399 nan 8.290 nan 0.000 0.533 61 S N -1.078 114.627 115.700 0.008 0.000 2.638 61 S HA 0.864 5.334 4.470 0.001 0.000 0.302 61 S C -0.451 174.134 174.600 -0.026 0.000 1.096 61 S CA -0.893 57.305 58.200 -0.003 0.000 0.953 61 S CB 2.280 65.501 63.200 0.036 0.000 1.107 61 S HN 0.358 nan 8.310 nan 0.000 0.503 62 M N 2.614 122.164 119.600 -0.082 0.000 2.134 62 M HA 0.446 4.927 4.480 0.001 0.000 0.310 62 M C -2.578 173.743 176.300 0.035 0.000 0.966 62 M CA -1.995 53.201 55.300 -0.174 0.000 0.922 62 M CB 2.453 34.698 32.600 -0.591 0.000 1.537 62 M HN 0.546 nan 8.290 nan 0.000 0.424 63 P HA 0.232 nan 4.420 nan 0.000 0.279 63 P C 0.079 177.467 177.300 0.147 0.000 1.282 63 P CA -0.226 63.045 63.100 0.285 0.000 0.788 63 P CB 0.393 32.209 31.700 0.193 0.000 1.139 64 G N 0.115 109.012 108.800 0.163 0.000 2.636 64 G HA2 0.300 4.260 3.960 0.001 0.000 0.246 64 G HA3 0.300 4.260 3.960 0.001 0.000 0.246 64 G C -2.253 172.742 174.900 0.158 0.000 1.216 64 G CA -0.882 44.346 45.100 0.213 0.000 0.854 64 G HN 0.415 nan 8.290 nan 0.000 0.572 65 P HA 0.146 nan 4.420 nan 0.000 0.272 65 P C -0.063 177.331 177.300 0.158 0.000 1.223 65 P CA -0.068 63.121 63.100 0.148 0.000 0.784 65 P CB 0.710 32.500 31.700 0.150 0.000 0.923 66 T N 2.655 117.276 114.554 0.112 0.000 2.869 66 T HA 0.378 4.728 4.350 0.001 0.000 0.295 66 T C 0.216 174.969 174.700 0.089 0.000 0.987 66 T CA -0.248 61.903 62.100 0.084 0.000 1.109 66 T CB -0.041 68.832 68.868 0.008 0.000 0.932 66 T HN 0.169 nan 8.240 nan 0.000 0.518 67 L N 3.058 124.299 121.223 0.030 0.000 2.307 67 L HA 0.729 5.070 4.340 0.001 0.000 0.284 67 L C -0.594 176.302 176.870 0.043 0.000 1.023 67 L CA -1.190 53.614 54.840 -0.060 0.000 0.810 67 L CB 1.343 42.988 42.059 -0.690 0.000 1.231 67 L HN 0.278 nan 8.230 nan 0.000 0.423 68 V N 3.667 123.736 119.914 0.259 0.000 2.487 68 V HA 0.670 4.790 4.120 0.001 0.000 0.298 68 V C 0.091 176.299 176.094 0.190 0.000 1.028 68 V CA -0.574 61.748 62.300 0.036 0.000 0.860 68 V CB 1.973 33.568 31.823 -0.381 0.000 0.991 68 V HN 0.651 nan 8.190 nan 0.000 0.427 69 V N 1.669 121.613 119.914 0.049 0.000 3.156 69 V HA 0.747 4.868 4.120 0.001 0.000 0.310 69 V C -1.091 174.922 176.094 -0.133 0.000 1.234 69 V CA -0.889 61.452 62.300 0.067 0.000 1.065 69 V CB 2.296 34.174 31.823 0.093 0.000 1.088 69 V HN 0.823 nan 8.190 nan 0.000 0.451 70 H N -0.341 118.760 119.070 0.052 0.000 2.616 70 H HA 0.573 5.129 4.556 0.001 0.000 0.353 70 H C -0.239 175.099 175.328 0.017 0.000 1.170 70 H CA -0.299 55.774 56.048 0.041 0.000 1.212 70 H CB 1.295 31.077 29.762 0.033 0.000 1.653 70 H HN 0.923 nan 8.280 nan 0.000 0.537 71 E N 0.723 120.997 120.200 0.123 0.000 2.480 71 E HA 0.111 4.461 4.350 0.001 0.000 0.258 71 E C 0.595 177.213 176.600 0.030 0.000 0.984 71 E CA 1.091 57.529 56.400 0.063 0.000 0.930 71 E CB 0.005 29.750 29.700 0.074 0.000 0.936 71 E HN 0.932 nan 8.360 nan 0.000 0.466 72 G N 4.124 112.897 108.800 -0.045 0.000 2.258 72 G HA2 -0.224 3.736 3.960 0.001 0.000 0.233 72 G HA3 -0.224 3.736 3.960 0.001 0.000 0.233 72 G C 0.027 174.834 174.900 -0.155 0.000 1.006 72 G CA 0.100 45.144 45.100 -0.094 0.000 0.620 72 G HN 0.636 nan 8.290 nan 0.000 0.511 73 D N -0.048 120.301 120.400 -0.086 0.000 2.354 73 D HA 0.496 5.136 4.640 0.001 0.000 0.238 73 D C 0.013 176.169 176.300 -0.240 0.000 1.250 73 D CA 0.451 54.414 54.000 -0.061 0.000 0.911 73 D CB 0.224 41.028 40.800 0.005 0.000 1.163 73 D HN 0.239 nan 8.370 nan 0.000 0.456 74 Y N -0.663 119.532 120.300 -0.176 0.000 2.377 74 Y HA 0.372 4.923 4.550 0.001 0.000 0.339 74 Y C 0.149 175.829 175.900 -0.368 0.000 1.011 74 Y CA -0.920 57.018 58.100 -0.270 0.000 1.093 74 Y CB 1.458 39.779 38.460 -0.232 0.000 1.201 74 Y HN -0.064 nan 8.280 nan 0.000 0.455 75 V N 3.686 123.281 119.914 -0.532 0.000 2.439 75 V HA 0.328 4.448 4.120 0.001 0.000 0.282 75 V C -0.462 175.352 176.094 -0.466 0.000 1.039 75 V CA -0.681 61.259 62.300 -0.600 0.000 0.913 75 V CB 1.423 32.476 31.823 -1.283 0.000 0.983 75 V HN 0.745 nan 8.190 nan 0.000 0.460 76 Q N 4.039 123.717 119.800 -0.203 0.000 2.347 76 Q HA 0.575 4.915 4.340 0.001 0.000 0.265 76 Q C -1.539 174.456 176.000 -0.009 0.000 1.024 76 Q CA -0.585 55.147 55.803 -0.120 0.000 0.731 76 Q CB 1.719 30.389 28.738 -0.113 0.000 1.245 76 Q HN 0.713 nan 8.270 nan 0.000 0.472 77 L N 2.763 123.991 121.223 0.008 0.000 2.317 77 L HA 0.627 4.967 4.340 0.001 0.000 0.281 77 L C -0.942 175.982 176.870 0.089 0.000 1.024 77 L CA 0.124 55.015 54.840 0.085 0.000 0.810 77 L CB 2.296 44.412 42.059 0.095 0.000 1.240 77 L HN 0.500 nan 8.230 nan 0.000 0.427 78 T N 5.795 120.409 114.554 0.099 0.000 2.772 78 T HA 0.472 4.823 4.350 0.001 0.000 0.288 78 T C -0.861 173.901 174.700 0.103 0.000 0.994 78 T CA -0.155 61.997 62.100 0.087 0.000 0.951 78 T CB 0.748 69.657 68.868 0.068 0.000 0.933 78 T HN 0.455 nan 8.240 nan 0.000 0.447 79 L N 5.896 127.186 121.223 0.111 0.000 2.282 79 L HA 0.665 5.006 4.340 0.001 0.000 0.288 79 L C -0.914 176.020 176.870 0.106 0.000 1.033 79 L CA -0.346 54.572 54.840 0.131 0.000 0.807 79 L CB 1.071 43.228 42.059 0.164 0.000 1.209 79 L HN 0.387 nan 8.230 nan 0.000 0.423 80 V N 4.799 124.772 119.914 0.098 0.000 2.409 80 V HA 0.447 4.567 4.120 0.001 0.000 0.291 80 V C -0.414 175.717 176.094 0.062 0.000 1.020 80 V CA -0.699 61.644 62.300 0.072 0.000 0.848 80 V CB 1.478 33.337 31.823 0.060 0.000 0.990 80 V HN 0.760 nan 8.190 nan 0.000 0.430 81 N N 7.143 125.882 118.700 0.064 0.000 2.621 81 N HA 0.419 5.159 4.740 0.001 0.000 0.237 81 N C -2.650 172.890 175.510 0.050 0.000 0.997 81 N CA -2.050 51.040 53.050 0.067 0.000 0.918 81 N CB 1.702 40.255 38.487 0.111 0.000 1.122 81 N HN 0.292 nan 8.380 nan 0.000 0.510 82 P HA 0.035 nan 4.420 nan 0.000 0.269 82 P C 0.227 177.544 177.300 0.028 0.000 1.217 82 P CA -0.073 63.043 63.100 0.026 0.000 0.783 82 P CB 0.704 32.413 31.700 0.015 0.000 0.898 83 A N 1.950 124.784 122.820 0.023 0.000 2.121 83 A HA -0.110 4.211 4.320 0.001 0.000 0.218 83 A C 1.765 179.360 177.584 0.019 0.000 1.154 83 A CA 1.905 53.954 52.037 0.021 0.000 0.679 83 A CB -1.628 17.382 19.000 0.017 0.000 0.795 83 A HN 0.654 nan 8.150 nan 0.000 0.458 84 T N -1.934 112.630 114.554 0.016 0.000 3.055 84 T HA 0.011 4.361 4.350 0.001 0.000 0.265 84 T C 0.747 175.456 174.700 0.015 0.000 1.111 84 T CA 0.108 62.215 62.100 0.013 0.000 1.118 84 T CB -0.384 68.489 68.868 0.008 0.000 0.909 84 T HN 0.290 nan 8.240 nan 0.000 0.501 85 N N 1.298 120.011 118.700 0.022 0.000 2.399 85 N HA 0.520 5.260 4.740 0.001 0.000 0.250 85 N C 1.033 176.564 175.510 0.035 0.000 1.272 85 N CA 0.316 53.387 53.050 0.036 0.000 0.928 85 N CB 1.039 39.570 38.487 0.073 0.000 1.158 85 N HN 0.326 nan 8.380 nan 0.000 0.463 86 A N 0.407 123.248 122.820 0.035 0.000 2.167 86 A HA 0.223 4.543 4.320 0.001 0.000 0.208 86 A C 0.442 178.027 177.584 0.002 0.000 1.198 86 A CA 0.571 52.621 52.037 0.021 0.000 0.863 86 A CB 0.212 19.229 19.000 0.027 0.000 0.904 86 A HN 0.490 nan 8.150 nan 0.000 0.484 87 M N 0.100 119.685 119.600 -0.024 0.000 2.724 87 M HA 0.440 4.921 4.480 0.001 0.000 0.310 87 M C -2.929 173.211 176.300 -0.265 0.000 1.217 87 M CA -2.605 52.615 55.300 -0.133 0.000 0.894 87 M CB 1.005 33.475 32.600 -0.217 0.000 1.719 87 M HN -0.120 nan 8.290 nan 0.000 0.479 88 P HA 0.416 nan 4.420 nan 0.000 0.284 88 P C -1.190 175.821 177.300 -0.482 0.000 1.258 88 P CA 0.071 63.025 63.100 -0.243 0.000 0.824 88 P CB 1.227 32.855 31.700 -0.121 0.000 1.038 89 H N 0.513 119.600 119.070 0.028 0.000 2.943 89 H HA 0.475 5.031 4.556 0.001 0.000 0.323 89 H C -0.099 175.247 175.328 0.031 0.000 1.296 89 H CA -0.308 55.756 56.048 0.027 0.000 1.155 89 H CB 2.175 31.939 29.762 0.004 0.000 1.882 89 H HN 0.567 nan 8.280 nan 0.000 0.553 90 N N -0.828 117.990 118.700 0.197 0.000 3.378 90 N HA 0.394 5.135 4.740 0.001 0.000 0.294 90 N C -1.856 173.778 175.510 0.207 0.000 1.544 90 N CA -0.675 52.469 53.050 0.156 0.000 0.872 90 N CB 1.832 40.370 38.487 0.085 0.000 1.670 90 N HN 0.391 nan 8.380 nan 0.000 0.551 91 V N -0.615 119.387 119.914 0.146 0.000 2.888 91 V HA 0.581 4.702 4.120 0.001 0.000 0.309 91 V C -1.844 174.227 176.094 -0.040 0.000 1.114 91 V CA -0.547 61.798 62.300 0.075 0.000 0.940 91 V CB 1.883 33.712 31.823 0.010 0.000 1.021 91 V HN 0.941 nan 8.190 nan 0.000 0.426 92 D N 4.919 125.195 120.400 -0.207 0.000 2.481 92 D HA 0.391 5.032 4.640 0.001 0.000 0.246 92 D C -1.332 174.769 176.300 -0.333 0.000 1.109 92 D CA -0.142 53.720 54.000 -0.229 0.000 0.845 92 D CB 1.180 41.767 40.800 -0.354 0.000 1.160 92 D HN 0.296 nan 8.370 nan 0.000 0.534 93 F N 2.667 122.488 119.950 -0.214 0.000 2.404 93 F HA 0.278 4.805 4.527 0.000 0.000 0.354 93 F C 1.798 177.511 175.800 -0.146 0.000 1.122 93 F CA -0.514 57.350 58.000 -0.226 0.000 1.080 93 F CB 1.345 40.054 39.000 -0.485 0.000 1.131 93 F HN 0.520 nan 8.300 nan 0.000 0.471 94 H N 1.932 120.994 119.070 -0.014 0.000 2.546 94 H HA -0.035 4.521 4.556 0.001 0.000 0.277 94 H C 1.943 177.175 175.328 -0.160 0.000 1.004 94 H CA 0.422 56.477 56.048 0.011 0.000 1.231 94 H CB 0.408 30.278 29.762 0.181 0.000 1.382 94 H HN 0.898 nan 8.280 nan 0.000 0.580 95 G N 0.157 108.775 108.800 -0.302 0.000 2.920 95 G HA2 0.241 4.201 3.960 0.001 0.000 0.208 95 G HA3 0.241 4.201 3.960 0.001 0.000 0.208 95 G C 0.390 174.927 174.900 -0.606 0.000 1.159 95 G CA 0.317 44.829 45.100 -0.979 0.000 0.784 95 G HN 0.310 nan 8.290 nan 0.000 0.535 96 A N -0.461 122.011 122.820 -0.580 0.000 2.311 96 A HA 0.761 5.081 4.320 0.001 0.000 0.334 96 A C -0.243 177.158 177.584 -0.305 0.000 1.139 96 A CA -0.340 51.312 52.037 -0.641 0.000 0.830 96 A CB 1.240 19.551 19.000 -1.149 0.000 1.234 96 A HN 0.034 nan 8.150 nan 0.000 0.483 97 T N 0.890 115.329 114.554 -0.192 0.000 2.779 97 T HA 0.669 5.019 4.350 0.001 0.000 0.280 97 T C 0.231 174.887 174.700 -0.074 0.000 0.987 97 T CA 0.752 62.790 62.100 -0.105 0.000 0.966 97 T CB 0.929 69.760 68.868 -0.062 0.000 0.933 97 T HN 2.215 nan 8.240 nan 0.000 0.442 98 G N 2.004 110.768 108.800 -0.060 0.000 2.662 98 G HA2 0.360 4.321 3.960 0.001 0.000 0.686 98 G HA3 0.360 4.321 3.960 0.001 0.000 0.686 98 G C 0.274 175.153 174.900 -0.036 0.000 1.271 98 G CA -0.307 44.771 45.100 -0.036 0.000 0.816 98 G HN 1.862 nan 8.290 nan 0.000 0.608 99 A N -0.524 122.286 122.820 -0.017 0.000 2.745 99 A HA 0.092 4.413 4.320 0.001 0.000 0.296 99 A C 1.387 178.964 177.584 -0.011 0.000 1.500 99 A CA 1.594 53.626 52.037 -0.008 0.000 0.766 99 A CB -1.887 17.113 19.000 0.001 0.000 1.030 99 A HN 2.587 nan 8.150 nan 0.000 0.489 100 L N -3.986 117.228 121.223 -0.016 0.000 3.597 100 L HA -0.248 4.092 4.340 0.001 0.000 0.440 100 L C 1.566 178.421 176.870 -0.026 0.000 1.277 100 L CA 0.768 55.600 54.840 -0.014 0.000 0.852 100 L CB -1.957 40.103 42.059 0.002 0.000 1.708 100 L HN 2.331 nan 8.230 nan 0.000 0.885 101 G N -1.364 107.405 108.800 -0.052 0.000 2.166 101 G HA2 -0.006 3.954 3.960 0.001 0.000 0.260 101 G HA3 -0.006 3.954 3.960 0.001 0.000 0.260 101 G C 1.150 176.007 174.900 -0.072 0.000 0.986 101 G CA 0.825 45.875 45.100 -0.083 0.000 0.683 101 G HN 1.898 nan 8.290 nan 0.000 0.527 102 G N -1.806 106.974 108.800 -0.033 0.000 2.211 102 G HA2 0.179 4.140 3.960 0.001 0.000 0.201 102 G HA3 0.179 4.140 3.960 0.001 0.000 0.201 102 G C 1.506 176.434 174.900 0.045 0.000 0.997 102 G CA 1.152 46.266 45.100 0.023 0.000 0.652 102 G HN 1.919 nan 8.290 nan 0.000 0.500 103 A N 0.571 123.404 122.820 0.022 0.000 1.933 103 A HA 0.116 4.436 4.320 0.001 0.000 0.218 103 A C 2.206 179.809 177.584 0.031 0.000 1.175 103 A CA 2.179 54.233 52.037 0.028 0.000 0.628 103 A CB -0.334 18.674 19.000 0.014 0.000 0.814 103 A HN 0.301 nan 8.150 nan 0.000 0.444 104 K N -0.274 120.140 120.400 0.024 0.000 2.362 104 K HA 0.049 4.370 4.320 0.001 0.000 0.200 104 K C 1.177 177.795 176.600 0.030 0.000 1.046 104 K CA 0.774 57.075 56.287 0.022 0.000 0.952 104 K CB -0.273 32.237 32.500 0.017 0.000 0.753 104 K HN 0.576 nan 8.250 nan 0.000 0.466 105 L N 0.474 121.722 121.223 0.041 0.000 2.693 105 L HA 0.092 4.432 4.340 0.001 0.000 0.235 105 L C 0.938 177.844 176.870 0.061 0.000 1.127 105 L CA 0.260 55.129 54.840 0.047 0.000 0.914 105 L CB 0.214 42.303 42.059 0.051 0.000 1.193 105 L HN 0.043 nan 8.230 nan 0.000 0.502 106 T N -5.204 109.390 114.554 0.067 0.000 3.231 106 T HA 0.206 4.557 4.350 0.001 0.000 0.292 106 T C 0.501 175.247 174.700 0.077 0.000 1.001 106 T CA -0.493 61.658 62.100 0.085 0.000 0.920 106 T CB -0.246 68.692 68.868 0.116 0.000 1.140 106 T HN -0.025 nan 8.240 nan 0.000 0.525 107 N N 3.329 122.061 118.700 0.054 0.000 2.400 107 N HA 0.271 5.011 4.740 0.001 0.000 0.267 107 N C -0.158 175.377 175.510 0.042 0.000 1.208 107 N CA 0.137 53.211 53.050 0.041 0.000 0.951 107 N CB 1.405 39.904 38.487 0.019 0.000 1.227 107 N HN 0.519 nan 8.380 nan 0.000 0.488 108 V N 0.450 120.397 119.914 0.055 0.000 2.495 108 V HA 0.514 4.634 4.120 0.001 0.000 0.298 108 V C 0.110 176.230 176.094 0.043 0.000 1.031 108 V CA -1.199 61.133 62.300 0.054 0.000 0.871 108 V CB 1.881 33.749 31.823 0.075 0.000 0.988 108 V HN 0.321 nan 8.190 nan 0.000 0.432 109 N N 3.509 122.225 118.700 0.028 0.000 2.476 109 N HA 0.498 5.238 4.740 0.001 0.000 0.275 109 N C -2.793 172.736 175.510 0.032 0.000 1.190 109 N CA -1.639 51.420 53.050 0.015 0.000 0.977 109 N CB 0.966 39.457 38.487 0.006 0.000 1.200 109 N HN 0.447 nan 8.380 nan 0.000 0.515 110 P HA 0.019 nan 4.420 nan 0.000 0.262 110 P C 0.650 177.968 177.300 0.030 0.000 1.182 110 P CA 0.974 64.096 63.100 0.037 0.000 0.761 110 P CB 0.157 31.874 31.700 0.028 0.000 0.795 111 G N 1.487 110.306 108.800 0.033 0.000 2.141 111 G HA2 -0.206 3.754 3.960 0.001 0.000 0.242 111 G HA3 -0.206 3.754 3.960 0.001 0.000 0.242 111 G C -0.094 174.824 174.900 0.029 0.000 0.982 111 G CA -0.210 44.906 45.100 0.027 0.000 0.662 111 G HN 0.550 nan 8.290 nan 0.000 0.527 112 E N -0.622 119.600 120.200 0.036 0.000 2.393 112 E HA 0.703 5.053 4.350 0.001 0.000 0.265 112 E C 0.006 176.634 176.600 0.047 0.000 0.941 112 E CA -0.830 55.592 56.400 0.037 0.000 0.801 112 E CB 1.352 31.073 29.700 0.036 0.000 1.313 112 E HN 0.547 nan 8.360 nan 0.000 0.435 113 Q N -0.545 119.283 119.800 0.046 0.000 2.534 113 Q HA 0.841 5.181 4.340 0.001 0.000 0.290 113 Q C -1.812 174.220 176.000 0.054 0.000 0.991 113 Q CA -1.200 54.635 55.803 0.055 0.000 0.783 113 Q CB 2.163 30.930 28.738 0.049 0.000 1.470 113 Q HN 0.523 nan 8.270 nan 0.000 0.406 114 A N 0.611 123.470 122.820 0.064 0.000 2.612 114 A HA 0.843 5.164 4.320 0.001 0.000 0.293 114 A C -1.274 176.352 177.584 0.069 0.000 1.075 114 A CA -0.588 51.486 52.037 0.062 0.000 0.680 114 A CB 2.300 21.339 19.000 0.065 0.000 1.279 114 A HN 0.611 nan 8.150 nan 0.000 0.411 115 T N 1.101 115.692 114.554 0.061 0.000 2.881 115 T HA 0.604 4.955 4.350 0.001 0.000 0.290 115 T C -1.099 173.638 174.700 0.062 0.000 1.000 115 T CA -0.235 61.902 62.100 0.061 0.000 0.978 115 T CB 1.182 70.077 68.868 0.045 0.000 0.997 115 T HN 1.021 nan 8.240 nan 0.000 0.443 116 L N 2.452 123.718 121.223 0.073 0.000 2.354 116 L HA 0.843 5.184 4.340 0.001 0.000 0.264 116 L C -0.743 176.163 176.870 0.059 0.000 1.008 116 L CA -0.689 54.203 54.840 0.087 0.000 0.819 116 L CB 1.912 44.054 42.059 0.138 0.000 1.339 116 L HN 0.626 nan 8.230 nan 0.000 0.420 117 R N 3.369 123.909 120.500 0.067 0.000 2.628 117 R HA 0.698 5.038 4.340 0.001 0.000 0.288 117 R C -2.028 174.346 176.300 0.123 0.000 0.980 117 R CA -0.535 55.572 56.100 0.011 0.000 0.891 117 R CB 1.506 31.800 30.300 -0.010 0.000 1.188 117 R HN 0.676 nan 8.270 nan 0.000 0.450 118 F N 0.412 120.346 119.950 -0.026 0.000 2.619 118 F HA 0.492 5.019 4.527 0.000 0.000 0.308 118 F C -1.309 174.433 175.800 -0.096 0.000 1.097 118 F CA -1.215 56.752 58.000 -0.055 0.000 0.953 118 F CB 1.344 40.256 39.000 -0.147 0.000 1.287 118 F HN 0.301 nan 8.300 nan 0.000 0.446 119 K N 2.134 122.547 120.400 0.022 0.000 2.297 119 K HA 0.670 4.991 4.320 0.001 0.000 0.286 119 K C -0.371 176.145 176.600 -0.141 0.000 1.053 119 K CA -0.448 55.611 56.287 -0.380 0.000 0.940 119 K CB 1.149 33.371 32.500 -0.463 0.000 1.019 119 K HN 0.928 nan 8.250 nan 0.000 0.475 120 A N 4.738 127.410 122.820 -0.246 0.000 3.004 120 A HA 0.075 4.395 4.320 0.001 0.000 0.286 120 A C 0.087 177.603 177.584 -0.113 0.000 1.632 120 A CA -0.484 51.489 52.037 -0.107 0.000 1.339 120 A CB -0.290 18.640 19.000 -0.115 0.000 1.136 120 A HN 0.866 nan 8.150 nan 0.000 0.577 121 D N 0.618 120.959 120.400 -0.098 0.000 2.328 121 D HA 0.033 4.674 4.640 0.001 0.000 0.221 121 D C 0.360 176.656 176.300 -0.006 0.000 1.072 121 D CA 0.210 54.170 54.000 -0.065 0.000 0.850 121 D CB 0.153 40.913 40.800 -0.067 0.000 0.922 121 D HN 0.478 nan 8.370 nan 0.000 0.516 122 R N 0.305 120.816 120.500 0.017 0.000 2.561 122 R HA 0.437 4.777 4.340 0.001 0.000 0.297 122 R C -0.396 176.044 176.300 0.233 0.000 0.969 122 R CA -0.612 55.560 56.100 0.121 0.000 0.879 122 R CB 2.013 32.407 30.300 0.157 0.000 1.178 122 R HN 0.073 nan 8.270 nan 0.000 0.445 123 S N 0.978 116.800 115.700 0.203 0.000 2.632 123 S HA 0.877 5.348 4.470 0.001 0.000 0.271 123 S C 0.436 175.082 174.600 0.076 0.000 1.260 123 S CA 0.045 58.376 58.200 0.219 0.000 1.010 123 S CB 1.777 65.098 63.200 0.201 0.000 0.965 123 S HN 0.918 nan 8.310 nan 0.000 0.534 124 G N 0.664 109.382 108.800 -0.136 0.000 2.361 124 G HA2 0.326 4.287 3.960 0.001 0.000 0.331 124 G HA3 0.326 4.287 3.960 0.001 0.000 0.331 124 G C -0.613 173.853 174.900 -0.723 0.000 1.324 124 G CA -0.450 44.041 45.100 -1.016 0.000 0.984 124 G HN 1.472 nan 8.290 nan 0.000 0.586 125 T N -1.303 112.723 114.554 -0.880 0.000 2.806 125 T HA 0.731 5.081 4.350 0.001 0.000 0.290 125 T C -0.666 173.727 174.700 -0.511 0.000 0.966 125 T CA -0.339 61.511 62.100 -0.416 0.000 1.060 125 T CB 1.021 69.704 68.868 -0.308 0.000 0.927 125 T HN 0.679 nan 8.240 nan 0.000 0.485 126 F N 1.136 121.047 119.950 -0.065 0.000 2.565 126 F HA 0.531 5.059 4.527 0.001 0.000 0.313 126 F C 0.021 175.794 175.800 -0.046 0.000 1.091 126 F CA -1.392 56.603 58.000 -0.009 0.000 0.915 126 F CB 1.869 40.909 39.000 0.067 0.000 1.208 126 F HN 0.359 nan 8.300 nan 0.000 0.453 127 V N 3.122 123.060 119.914 0.040 0.000 2.686 127 V HA 0.146 4.266 4.120 0.001 0.000 0.295 127 V C -0.695 175.215 176.094 -0.308 0.000 1.055 127 V CA -0.263 61.900 62.300 -0.228 0.000 1.050 127 V CB 0.613 32.223 31.823 -0.355 0.000 0.984 127 V HN 0.650 nan 8.190 nan 0.000 0.482 128 Y N 2.959 123.039 120.300 -0.367 0.000 2.524 128 Y HA 0.889 5.440 4.550 0.001 0.000 0.344 128 Y C -0.448 175.226 175.900 -0.376 0.000 1.012 128 Y CA -1.316 56.427 58.100 -0.595 0.000 1.068 128 Y CB 1.443 39.262 38.460 -1.068 0.000 1.249 128 Y HN 0.855 nan 8.280 nan 0.000 0.468 129 H N -0.489 118.499 119.070 -0.136 0.000 3.014 129 H HA 0.489 5.046 4.556 0.001 0.000 0.337 129 H C -1.564 173.887 175.328 0.206 0.000 1.320 129 H CA -1.558 54.526 56.048 0.059 0.000 1.128 129 H CB 0.740 30.500 29.762 -0.004 0.000 1.862 129 H HN 1.108 nan 8.280 nan 0.000 0.536 130 C N 1.506 121.122 119.300 0.526 0.000 2.644 130 C HA 0.752 5.213 4.460 0.001 0.000 0.417 130 C C 0.754 175.954 174.990 0.350 0.000 1.304 130 C CA 0.698 59.947 59.018 0.386 0.000 2.035 130 C CB -1.044 26.879 27.740 0.305 0.000 2.673 130 C HN 0.936 nan 8.230 nan 0.000 0.602 131 A N 6.649 129.577 122.820 0.181 0.000 3.474 131 A HA 0.506 4.826 4.320 0.001 0.000 0.251 131 A C -2.909 174.680 177.584 0.008 0.000 1.062 131 A CA -0.654 51.462 52.037 0.133 0.000 0.945 131 A CB 0.142 19.231 19.000 0.147 0.000 1.296 131 A HN 0.718 nan 8.150 nan 0.000 0.592 132 P HA 0.277 nan 4.420 nan 0.000 0.281 132 P C -0.093 177.147 177.300 -0.100 0.000 1.252 132 P CA -0.141 62.864 63.100 -0.158 0.000 0.778 132 P CB 0.733 32.214 31.700 -0.366 0.000 0.895 133 E N 2.641 122.810 120.200 -0.053 0.000 2.694 133 E HA 0.098 4.448 4.350 0.001 0.000 0.250 133 E C 1.245 177.832 176.600 -0.021 0.000 0.963 133 E CA 1.281 57.668 56.400 -0.022 0.000 0.949 133 E CB -0.847 28.844 29.700 -0.015 0.000 0.911 133 E HN 0.779 nan 8.360 nan 0.000 0.500 134 G N 4.323 113.126 108.800 0.004 0.000 2.212 134 G HA2 -0.305 3.656 3.960 0.001 0.000 0.266 134 G HA3 -0.305 3.656 3.960 0.001 0.000 0.266 134 G C 0.578 175.507 174.900 0.050 0.000 0.978 134 G CA 0.674 45.787 45.100 0.021 0.000 0.632 134 G HN 0.572 nan 8.290 nan 0.000 0.537 135 M N 0.566 120.188 119.600 0.037 0.000 2.705 135 M HA 0.315 4.795 4.480 0.001 0.000 0.387 135 M C 1.748 178.141 176.300 0.155 0.000 1.204 135 M CA -0.217 55.166 55.300 0.139 0.000 0.905 135 M CB 0.888 33.551 32.600 0.104 0.000 1.394 135 M HN 0.017 nan 8.290 nan 0.000 0.515 136 V N 1.664 121.644 119.914 0.110 0.000 2.237 136 V HA -0.146 3.974 4.120 0.001 0.000 0.245 136 V C -0.432 175.764 176.094 0.170 0.000 1.046 136 V CA 2.130 64.500 62.300 0.117 0.000 1.007 136 V CB -1.672 30.212 31.823 0.101 0.000 0.638 136 V HN 0.306 nan 8.190 nan 0.000 0.445 137 P HA -0.203 nan 4.420 nan 0.000 0.215 137 P C 1.382 178.837 177.300 0.257 0.000 1.157 137 P CA 1.721 64.912 63.100 0.151 0.000 0.868 137 P CB -0.188 31.577 31.700 0.108 0.000 0.788 138 W N 0.126 121.515 121.300 0.149 0.000 2.363 138 W HA -0.148 4.513 4.660 0.000 0.000 0.296 138 W C 2.315 178.949 176.519 0.192 0.000 1.212 138 W CA 1.572 59.023 57.345 0.178 0.000 1.260 138 W CB -1.226 28.393 29.460 0.266 0.000 1.131 138 W HN 0.123 nan 8.180 nan 0.000 0.530 139 H N -1.224 117.823 119.070 -0.040 0.000 2.423 139 H HA -0.117 4.439 4.556 0.001 0.000 0.297 139 H C 2.116 177.404 175.328 -0.068 0.000 1.075 139 H CA 1.827 57.765 56.048 -0.184 0.000 1.342 139 H CB -0.152 29.581 29.762 -0.048 0.000 1.395 139 H HN 0.046 nan 8.280 nan 0.000 0.530 140 V N 1.032 121.030 119.914 0.141 0.000 2.346 140 V HA -0.171 3.949 4.120 0.001 0.000 0.244 140 V C 2.753 178.920 176.094 0.121 0.000 1.037 140 V CA 1.411 63.770 62.300 0.097 0.000 1.029 140 V CB -0.332 31.482 31.823 -0.015 0.000 0.663 140 V HN 0.368 nan 8.190 nan 0.000 0.454 141 V N -2.461 117.540 119.914 0.144 0.000 3.141 141 V HA -0.054 4.067 4.120 0.001 0.000 0.265 141 V C 1.916 178.102 176.094 0.154 0.000 1.126 141 V CA 1.883 64.312 62.300 0.215 0.000 1.141 141 V CB -0.466 31.545 31.823 0.314 0.000 0.743 141 V HN 0.436 nan 8.190 nan 0.000 0.492 142 S N 0.466 116.172 115.700 0.010 0.000 2.562 142 S HA 0.426 4.897 4.470 0.001 0.000 0.221 142 S C 1.552 176.060 174.600 -0.153 0.000 0.975 142 S CA 0.917 59.047 58.200 -0.117 0.000 0.918 142 S CB 0.338 63.319 63.200 -0.365 0.000 0.772 142 S HN 1.249 nan 8.310 nan 0.000 0.531 143 G N 0.462 109.222 108.800 -0.067 0.000 2.273 143 G HA2 -0.067 3.894 3.960 0.001 0.000 0.162 143 G HA3 -0.067 3.894 3.960 0.001 0.000 0.162 143 G C 0.170 175.088 174.900 0.031 0.000 1.006 143 G CA -0.285 44.719 45.100 -0.160 0.000 0.704 143 G HN 0.605 nan 8.290 nan 0.000 0.487 144 A N 1.085 123.946 122.820 0.070 0.000 3.004 144 A HA 0.756 5.077 4.320 0.001 0.000 0.286 144 A C 0.685 178.518 177.584 0.414 0.000 1.632 144 A CA 0.943 53.074 52.037 0.157 0.000 1.339 144 A CB -0.584 18.368 19.000 -0.079 0.000 1.136 144 A HN 1.868 nan 8.150 nan 0.000 0.577 145 S N -0.196 115.708 115.700 0.340 0.000 2.625 145 S HA 0.954 5.424 4.470 0.001 0.000 0.271 145 S C -0.200 174.210 174.600 -0.317 0.000 1.161 145 S CA -0.186 58.021 58.200 0.012 0.000 0.820 145 S CB 1.501 64.679 63.200 -0.036 0.000 1.137 145 S HN 1.776 nan 8.310 nan 0.000 0.470 146 G N -0.295 107.914 108.800 -0.984 0.000 2.428 146 G HA2 0.586 4.547 3.960 0.001 0.000 0.304 146 G HA3 0.586 4.547 3.960 0.001 0.000 0.304 146 G C -1.632 172.692 174.900 -0.961 0.000 1.303 146 G CA -0.465 44.055 45.100 -0.968 0.000 0.825 146 G HN 0.891 nan 8.290 nan 0.000 0.484 147 T N 0.210 114.539 114.554 -0.375 0.000 2.863 147 T HA 0.573 4.923 4.350 0.001 0.000 0.285 147 T C -1.114 173.694 174.700 0.179 0.000 1.009 147 T CA -0.309 61.741 62.100 -0.083 0.000 0.989 147 T CB 1.736 70.561 68.868 -0.071 0.000 1.004 147 T HN 0.720 nan 8.240 nan 0.000 0.455 148 L N 3.753 125.127 121.223 0.251 0.000 2.298 148 L HA 0.698 5.038 4.340 0.001 0.000 0.284 148 L C -0.600 176.390 176.870 0.200 0.000 1.013 148 L CA -0.536 54.457 54.840 0.256 0.000 0.824 148 L CB 1.016 43.309 42.059 0.390 0.000 1.221 148 L HN 0.733 nan 8.230 nan 0.000 0.418 149 M N 5.870 125.525 119.600 0.092 0.000 2.129 149 M HA 0.519 4.999 4.480 0.001 0.000 0.348 149 M C -1.470 174.874 176.300 0.073 0.000 1.116 149 M CA -0.573 54.767 55.300 0.067 0.000 1.022 149 M CB 1.162 33.752 32.600 -0.016 0.000 1.599 149 M HN 0.435 nan 8.290 nan 0.000 0.449 150 V N 7.186 127.191 119.914 0.152 0.000 2.294 150 V HA 0.328 4.448 4.120 0.001 0.000 0.272 150 V C -0.035 176.130 176.094 0.119 0.000 1.027 150 V CA -0.626 61.741 62.300 0.112 0.000 0.823 150 V CB 0.700 32.631 31.823 0.179 0.000 1.030 150 V HN 0.828 nan 8.190 nan 0.000 0.457 151 L N 7.255 128.440 121.223 -0.063 0.000 2.417 151 L HA 0.375 4.716 4.340 0.001 0.000 0.268 151 L C -2.079 174.797 176.870 0.010 0.000 1.158 151 L CA -1.646 53.144 54.840 -0.082 0.000 0.819 151 L CB 1.045 42.946 42.059 -0.263 0.000 1.112 151 L HN 0.371 nan 8.230 nan 0.000 0.458 152 P HA 0.100 nan 4.420 nan 0.000 0.271 152 P C 0.083 177.464 177.300 0.134 0.000 1.216 152 P CA -0.274 62.868 63.100 0.071 0.000 0.776 152 P CB 0.623 32.336 31.700 0.023 0.000 0.881 153 R N 2.304 122.890 120.500 0.143 0.000 2.139 153 R HA -0.152 4.189 4.340 0.001 0.000 0.243 153 R C 0.919 177.261 176.300 0.069 0.000 1.145 153 R CA 1.757 57.939 56.100 0.137 0.000 0.976 153 R CB -0.215 30.118 30.300 0.056 0.000 0.866 153 R HN 0.610 nan 8.270 nan 0.000 0.449 154 D N -1.047 119.378 120.400 0.043 0.000 2.358 154 D HA 0.122 4.762 4.640 0.001 0.000 0.224 154 D C 0.630 176.934 176.300 0.006 0.000 1.123 154 D CA 0.587 54.594 54.000 0.013 0.000 0.833 154 D CB 0.170 40.970 40.800 0.000 0.000 0.946 154 D HN 0.299 nan 8.370 nan 0.000 0.505 155 G N 0.677 109.489 108.800 0.020 0.000 2.795 155 G HA2 -0.210 3.751 3.960 0.001 0.000 0.664 155 G HA3 -0.210 3.751 3.960 0.001 0.000 0.664 155 G C -0.560 174.280 174.900 -0.099 0.000 1.381 155 G CA -0.639 44.444 45.100 -0.029 0.000 0.853 155 G HN 0.286 nan 8.290 nan 0.000 0.545 156 L N 0.465 121.593 121.223 -0.158 0.000 2.417 156 L HA 0.505 4.845 4.340 0.001 0.000 0.268 156 L C 0.547 177.369 176.870 -0.078 0.000 1.158 156 L CA -0.392 54.311 54.840 -0.230 0.000 0.819 156 L CB 0.773 42.644 42.059 -0.313 0.000 1.112 156 L HN 0.420 nan 8.230 nan 0.000 0.458 157 K N 1.479 121.868 120.400 -0.017 0.000 2.375 157 K HA 0.323 4.643 4.320 0.001 0.000 0.249 157 K C -0.898 175.638 176.600 -0.107 0.000 0.942 157 K CA -0.849 55.413 56.287 -0.040 0.000 0.806 157 K CB 2.013 34.499 32.500 -0.022 0.000 1.227 157 K HN 0.584 nan 8.250 nan 0.000 0.430 158 D N 0.966 121.167 120.400 -0.331 0.000 2.414 158 D HA 0.165 4.806 4.640 0.001 0.000 0.251 158 D C -1.704 174.380 176.300 -0.361 0.000 1.252 158 D CA -1.419 52.179 54.000 -0.670 0.000 0.999 158 D CB 0.130 40.350 40.800 -0.967 0.000 1.093 158 D HN 0.093 nan 8.370 nan 0.000 0.515 159 P HA -0.054 nan 4.420 nan 0.000 0.223 159 P C 0.700 177.959 177.300 -0.069 0.000 1.151 159 P CA 1.248 64.270 63.100 -0.130 0.000 0.787 159 P CB 0.089 31.758 31.700 -0.051 0.000 0.788 160 Q N -1.599 118.154 119.800 -0.080 0.000 2.280 160 Q HA 0.300 4.640 4.340 0.001 0.000 0.201 160 Q C 0.992 176.967 176.000 -0.043 0.000 0.890 160 Q CA 0.445 56.225 55.803 -0.038 0.000 0.947 160 Q CB 0.067 28.795 28.738 -0.018 0.000 1.081 160 Q HN 0.206 nan 8.270 nan 0.000 0.502 161 G N 1.559 110.320 108.800 -0.065 0.000 2.175 161 G HA2 -0.254 3.707 3.960 0.001 0.000 0.244 161 G HA3 -0.254 3.707 3.960 0.001 0.000 0.244 161 G C -0.053 174.811 174.900 -0.061 0.000 0.982 161 G CA -0.266 44.803 45.100 -0.051 0.000 0.641 161 G HN 0.190 nan 8.290 nan 0.000 0.527 162 K N 1.095 121.445 120.400 -0.083 0.000 2.237 162 K HA 0.417 4.738 4.320 0.001 0.000 0.270 162 K C -2.518 174.030 176.600 -0.087 0.000 1.015 162 K CA -1.591 54.654 56.287 -0.071 0.000 0.949 162 K CB 0.877 33.342 32.500 -0.059 0.000 0.976 162 K HN 0.059 nan 8.250 nan 0.000 0.472 163 P HA 0.139 nan 4.420 nan 0.000 0.271 163 P C -0.782 176.498 177.300 -0.033 0.000 1.216 163 P CA 0.037 63.110 63.100 -0.045 0.000 0.776 163 P CB 0.550 32.232 31.700 -0.031 0.000 0.881 164 L N 2.765 123.977 121.223 -0.019 0.000 2.354 164 L HA 0.601 4.942 4.340 0.001 0.000 0.269 164 L C 0.109 177.039 176.870 0.099 0.000 1.005 164 L CA -0.690 54.169 54.840 0.031 0.000 0.819 164 L CB 1.923 43.980 42.059 -0.004 0.000 1.311 164 L HN 0.517 nan 8.230 nan 0.000 0.423 165 H N 1.647 120.724 119.070 0.011 0.000 2.961 165 H HA 0.443 4.999 4.556 0.001 0.000 0.371 165 H C -1.922 173.425 175.328 0.032 0.000 1.190 165 H CA -0.498 55.515 56.048 -0.058 0.000 1.138 165 H CB 2.424 32.129 29.762 -0.095 0.000 1.816 165 H HN 0.541 nan 8.280 nan 0.000 0.551 166 Y N 1.088 120.952 120.300 -0.728 0.000 2.536 166 Y HA 0.366 4.917 4.550 0.001 0.000 0.347 166 Y C 0.166 175.703 175.900 -0.606 0.000 1.000 166 Y CA -1.054 56.767 58.100 -0.464 0.000 1.051 166 Y CB 1.048 39.372 38.460 -0.228 0.000 1.259 166 Y HN 0.394 nan 8.280 nan 0.000 0.468 167 D N 0.695 121.030 120.400 -0.109 0.000 2.271 167 D HA 0.064 4.705 4.640 0.001 0.000 0.206 167 D C 0.128 176.424 176.300 -0.007 0.000 0.967 167 D CA 0.880 54.845 54.000 -0.059 0.000 0.867 167 D CB 0.586 41.406 40.800 0.033 0.000 0.960 167 D HN 0.571 nan 8.370 nan 0.000 0.509 168 R N -0.316 120.220 120.500 0.061 0.000 2.643 168 R HA 0.570 4.910 4.340 0.001 0.000 0.269 168 R C -1.949 174.269 176.300 -0.136 0.000 1.037 168 R CA -0.505 55.553 56.100 -0.070 0.000 0.894 168 R CB 2.147 32.333 30.300 -0.191 0.000 1.238 168 R HN -0.060 nan 8.270 nan 0.000 0.459 169 A N 2.939 125.599 122.820 -0.266 0.000 2.356 169 A HA 0.679 5.000 4.320 0.001 0.000 0.310 169 A C -1.828 175.517 177.584 -0.400 0.000 1.075 169 A CA -0.421 51.438 52.037 -0.297 0.000 0.746 169 A CB 0.832 19.740 19.000 -0.153 0.000 1.221 169 A HN 0.564 nan 8.150 nan 0.000 0.443 170 Y N -0.030 120.237 120.300 -0.056 0.000 2.485 170 Y HA 0.698 5.249 4.550 0.001 0.000 0.345 170 Y C 0.653 176.504 175.900 -0.082 0.000 0.998 170 Y CA -0.584 57.483 58.100 -0.054 0.000 1.059 170 Y CB 2.568 40.992 38.460 -0.061 0.000 1.234 170 Y HN 0.553 nan 8.280 nan 0.000 0.461 171 T N 3.714 118.334 114.554 0.110 0.000 2.809 171 T HA 0.664 5.014 4.350 0.001 0.000 0.284 171 T C -1.159 173.508 174.700 -0.054 0.000 0.992 171 T CA -0.399 61.703 62.100 0.003 0.000 0.957 171 T CB -0.084 68.781 68.868 -0.005 0.000 0.942 171 T HN 0.398 nan 8.240 nan 0.000 0.439 172 I N 4.324 124.794 120.570 -0.167 0.000 2.362 172 I HA 0.551 4.721 4.170 0.001 0.000 0.289 172 I C 0.779 176.649 176.117 -0.412 0.000 0.994 172 I CA -0.259 60.838 61.300 -0.338 0.000 1.158 172 I CB 1.887 39.535 38.000 -0.586 0.000 1.315 172 I HN 0.706 nan 8.210 nan 0.000 0.451 173 G N 4.473 113.119 108.800 -0.256 0.000 2.368 173 G HA2 0.528 4.488 3.960 0.001 0.000 0.320 173 G HA3 0.528 4.488 3.960 0.001 0.000 0.320 173 G C -0.992 173.751 174.900 -0.262 0.000 1.158 173 G CA -0.395 44.544 45.100 -0.267 0.000 0.912 173 G HN 0.580 nan 8.290 nan 0.000 0.456 174 E N 1.856 121.805 120.200 -0.417 0.000 2.151 174 E HA 0.539 4.889 4.350 0.001 0.000 0.275 174 E C -1.301 175.059 176.600 -0.400 0.000 0.936 174 E CA -0.678 55.664 56.400 -0.097 0.000 0.777 174 E CB 0.966 30.769 29.700 0.172 0.000 1.108 174 E HN 0.270 nan 8.360 nan 0.000 0.401 175 F N 3.757 123.745 119.950 0.064 0.000 2.460 175 F HA 0.186 4.713 4.527 0.001 0.000 0.341 175 F C -0.246 175.550 175.800 -0.007 0.000 1.130 175 F CA -1.122 56.892 58.000 0.022 0.000 0.962 175 F CB 1.319 40.320 39.000 0.001 0.000 1.171 175 F HN 0.346 nan 8.300 nan 0.000 0.436 176 D N 4.989 125.455 120.400 0.111 0.000 2.325 176 D HA 0.311 4.951 4.640 0.001 0.000 0.251 176 D C -0.568 175.662 176.300 -0.116 0.000 1.196 176 D CA -0.036 53.945 54.000 -0.032 0.000 0.866 176 D CB 1.345 42.141 40.800 -0.007 0.000 1.101 176 D HN 0.392 nan 8.370 nan 0.000 0.476 177 L N 1.765 122.835 121.223 -0.254 0.000 2.334 177 L HA 0.367 4.708 4.340 0.001 0.000 0.273 177 L C -0.705 175.944 176.870 -0.369 0.000 1.013 177 L CA -1.202 53.539 54.840 -0.165 0.000 0.816 177 L CB 1.251 43.268 42.059 -0.070 0.000 1.278 177 L HN 0.336 nan 8.230 nan 0.000 0.431 178 Y N 2.844 123.205 120.300 0.101 0.000 2.837 178 Y HA 0.457 5.008 4.550 0.001 0.000 0.356 178 Y C -0.137 175.835 175.900 0.119 0.000 1.035 178 Y CA -0.397 57.766 58.100 0.106 0.000 1.165 178 Y CB 0.529 39.041 38.460 0.087 0.000 1.147 178 Y HN 0.359 nan 8.280 nan 0.000 0.628 179 I N 4.926 125.612 120.570 0.194 0.000 2.325 179 I HA 0.278 4.448 4.170 0.001 0.000 0.291 179 I C -2.215 174.101 176.117 0.332 0.000 1.019 179 I CA -2.132 59.287 61.300 0.197 0.000 1.302 179 I CB 0.979 38.977 38.000 -0.002 0.000 1.401 179 I HN 0.216 nan 8.210 nan 0.000 0.485 180 P HA 0.166 nan 4.420 nan 0.000 0.269 180 P C -0.907 176.581 177.300 0.313 0.000 1.209 180 P CA -0.334 62.941 63.100 0.291 0.000 0.776 180 P CB 0.621 32.491 31.700 0.284 0.000 0.876 181 K N 0.957 121.459 120.400 0.171 0.000 2.259 181 K HA 0.656 4.977 4.320 0.001 0.000 0.249 181 K C 0.346 176.942 176.600 -0.007 0.000 0.942 181 K CA -0.746 55.546 56.287 0.008 0.000 0.816 181 K CB 1.839 34.269 32.500 -0.117 0.000 1.155 181 K HN 0.588 nan 8.250 nan 0.000 0.428 182 G N 1.065 109.838 108.800 -0.046 0.000 2.531 182 G HA2 0.219 4.180 3.960 0.001 0.000 0.313 182 G HA3 0.219 4.180 3.960 0.001 0.000 0.313 182 G C -1.489 173.385 174.900 -0.043 0.000 1.238 182 G CA -1.168 43.912 45.100 -0.033 0.000 0.994 182 G HN 0.407 nan 8.290 nan 0.000 0.493 183 P HA -0.193 nan 4.420 nan 0.000 0.218 183 P C 0.638 177.914 177.300 -0.040 0.000 1.150 183 P CA 1.810 64.892 63.100 -0.030 0.000 0.841 183 P CB 0.135 31.826 31.700 -0.015 0.000 0.784 184 D N -1.214 119.157 120.400 -0.048 0.000 2.355 184 D HA 0.061 4.701 4.640 0.001 0.000 0.218 184 D C 1.460 177.716 176.300 -0.075 0.000 1.004 184 D CA 0.768 54.736 54.000 -0.054 0.000 0.880 184 D CB -1.151 39.621 40.800 -0.047 0.000 0.911 184 D HN 0.301 nan 8.370 nan 0.000 0.528 185 G N 0.205 108.946 108.800 -0.097 0.000 2.182 185 G HA2 -0.296 3.665 3.960 0.001 0.000 0.248 185 G HA3 -0.296 3.665 3.960 0.001 0.000 0.248 185 G C -0.049 174.720 174.900 -0.219 0.000 1.042 185 G CA 0.185 45.197 45.100 -0.146 0.000 0.775 185 G HN 0.480 nan 8.290 nan 0.000 0.501 186 K N -0.831 119.450 120.400 -0.198 0.000 2.259 186 K HA 0.549 4.869 4.320 0.001 0.000 0.249 186 K C -0.359 176.112 176.600 -0.215 0.000 0.942 186 K CA -1.019 55.147 56.287 -0.200 0.000 0.816 186 K CB 1.207 33.654 32.500 -0.087 0.000 1.155 186 K HN 0.073 nan 8.250 nan 0.000 0.428 187 Y N 2.102 122.410 120.300 0.013 0.000 2.442 187 Y HA 0.036 4.586 4.550 0.001 0.000 0.330 187 Y C 0.755 176.636 175.900 -0.031 0.000 1.129 187 Y CA 0.250 58.364 58.100 0.024 0.000 1.365 187 Y CB 0.372 38.874 38.460 0.069 0.000 1.233 187 Y HN 0.244 nan 8.280 nan 0.000 0.529 188 K N 2.279 122.735 120.400 0.092 0.000 2.319 188 K HA 0.065 4.386 4.320 0.001 0.000 0.265 188 K C -0.550 175.906 176.600 -0.240 0.000 1.000 188 K CA -0.236 55.959 56.287 -0.153 0.000 0.943 188 K CB 0.411 32.736 32.500 -0.293 0.000 0.950 188 K HN 0.597 nan 8.250 nan 0.000 0.485 189 D N 1.257 121.412 120.400 -0.408 0.000 2.649 189 D HA 0.252 4.893 4.640 0.001 0.000 0.249 189 D C -1.469 174.584 176.300 -0.413 0.000 1.112 189 D CA -0.435 53.409 54.000 -0.261 0.000 0.850 189 D CB 0.883 41.616 40.800 -0.112 0.000 1.399 189 D HN 0.266 nan 8.370 nan 0.000 0.503 190 Y N 0.584 120.911 120.300 0.046 0.000 2.485 190 Y HA 0.479 5.029 4.550 0.001 0.000 0.345 190 Y C 1.128 177.053 175.900 0.041 0.000 0.998 190 Y CA -0.844 57.284 58.100 0.048 0.000 1.059 190 Y CB 2.235 40.734 38.460 0.065 0.000 1.234 190 Y HN 0.462 nan 8.280 nan 0.000 0.461 191 A N 1.009 123.942 122.820 0.187 0.000 1.930 191 A HA 0.087 4.407 4.320 0.001 0.000 0.215 191 A C 0.902 178.554 177.584 0.113 0.000 1.176 191 A CA 1.658 53.762 52.037 0.113 0.000 0.632 191 A CB -0.461 18.588 19.000 0.082 0.000 0.819 191 A HN 0.714 nan 8.150 nan 0.000 0.445 192 T N -5.029 109.608 114.554 0.138 0.000 2.887 192 T HA 0.490 4.840 4.350 0.001 0.000 0.292 192 T C 0.646 175.422 174.700 0.127 0.000 1.087 192 T CA -0.189 61.976 62.100 0.109 0.000 1.009 192 T CB 0.973 69.893 68.868 0.087 0.000 1.203 192 T HN 0.098 nan 8.240 nan 0.000 0.518 193 L N 1.641 122.934 121.223 0.116 0.000 2.012 193 L HA 0.144 4.485 4.340 0.001 0.000 0.210 193 L C 2.788 179.810 176.870 0.253 0.000 1.073 193 L CA 2.668 57.609 54.840 0.168 0.000 0.748 193 L CB -1.435 40.689 42.059 0.108 0.000 0.891 193 L HN 0.955 nan 8.230 nan 0.000 0.431 194 A N -1.096 121.837 122.820 0.187 0.000 1.972 194 A HA -0.266 4.054 4.320 0.001 0.000 0.219 194 A C 2.316 179.926 177.584 0.043 0.000 1.169 194 A CA 1.731 53.846 52.037 0.130 0.000 0.635 194 A CB -0.720 18.327 19.000 0.080 0.000 0.810 194 A HN 0.629 nan 8.150 nan 0.000 0.446 195 E N 0.352 120.577 120.200 0.043 0.000 2.153 195 E HA -0.168 4.182 4.350 0.001 0.000 0.194 195 E C 2.115 178.584 176.600 -0.219 0.000 0.988 195 E CA 1.367 57.779 56.400 0.019 0.000 0.811 195 E CB -0.079 29.704 29.700 0.139 0.000 0.746 195 E HN 0.779 nan 8.360 nan 0.000 0.466 196 S N -0.534 114.922 115.700 -0.406 0.000 2.428 196 S HA -0.187 4.283 4.470 0.001 0.000 0.230 196 S C 1.892 176.169 174.600 -0.538 0.000 1.014 196 S CA 0.638 58.264 58.200 -0.957 0.000 0.957 196 S CB -0.600 62.281 63.200 -0.532 0.000 0.784 196 S HN 0.464 nan 8.310 nan 0.000 0.499 197 Y N 3.202 123.188 120.300 -0.523 0.000 2.002 197 Y HA -0.173 4.377 4.550 0.001 0.000 0.268 197 Y C 2.535 178.109 175.900 -0.542 0.000 1.177 197 Y CA 1.609 59.230 58.100 -0.798 0.000 1.111 197 Y CB -1.224 36.684 38.460 -0.920 0.000 0.952 197 Y HN 0.270 nan 8.280 nan 0.000 0.491 198 G N -0.392 108.101 108.800 -0.511 0.000 2.476 198 G HA2 -0.316 3.644 3.960 0.001 0.000 0.218 198 G HA3 -0.316 3.644 3.960 0.001 0.000 0.218 198 G C 1.355 176.034 174.900 -0.369 0.000 1.164 198 G CA 1.325 46.161 45.100 -0.441 0.000 0.768 198 G HN 0.468 nan 8.290 nan 0.000 0.560 199 D N -0.023 120.228 120.400 -0.248 0.000 2.117 199 D HA -0.044 4.597 4.640 0.001 0.000 0.198 199 D C 2.791 179.007 176.300 -0.140 0.000 0.982 199 D CA 1.395 55.324 54.000 -0.118 0.000 0.828 199 D CB -0.745 40.082 40.800 0.045 0.000 0.967 199 D HN 0.216 nan 8.370 nan 0.000 0.464 200 T N 0.757 115.181 114.554 -0.216 0.000 2.635 200 T HA -0.128 4.223 4.350 0.001 0.000 0.267 200 T C 2.229 176.814 174.700 -0.191 0.000 1.040 200 T CA 1.009 63.029 62.100 -0.134 0.000 1.156 200 T CB -0.477 68.312 68.868 -0.132 0.000 0.863 200 T HN -0.029 nan 8.240 nan 0.000 0.430 201 V N 1.335 121.006 119.914 -0.406 0.000 2.469 201 V HA -0.240 3.881 4.120 0.001 0.000 0.251 201 V C 2.559 178.519 176.094 -0.223 0.000 1.064 201 V CA 1.843 63.921 62.300 -0.371 0.000 1.066 201 V CB -0.661 30.807 31.823 -0.591 0.000 0.667 201 V HN 0.502 nan 8.190 nan 0.000 0.461 202 Q N -0.583 119.108 119.800 -0.182 0.000 2.083 202 Q HA -0.138 4.203 4.340 0.001 0.000 0.198 202 Q C 2.217 178.191 176.000 -0.043 0.000 0.969 202 Q CA 1.670 57.415 55.803 -0.098 0.000 0.838 202 Q CB 0.036 28.731 28.738 -0.073 0.000 0.900 202 Q HN 0.556 nan 8.270 nan 0.000 0.436 203 V N 0.578 120.489 119.914 -0.005 0.000 2.358 203 V HA -0.288 3.833 4.120 0.001 0.000 0.246 203 V C 2.256 178.381 176.094 0.052 0.000 1.047 203 V CA 1.700 64.050 62.300 0.084 0.000 1.035 203 V CB -0.516 31.419 31.823 0.186 0.000 0.658 203 V HN 0.443 nan 8.190 nan 0.000 0.452 204 M N -0.434 119.097 119.600 -0.114 0.000 2.082 204 M HA -0.235 4.245 4.480 0.001 0.000 0.258 204 M C 2.401 178.564 176.300 -0.227 0.000 1.069 204 M CA 1.977 57.033 55.300 -0.407 0.000 1.102 204 M CB -0.505 31.848 32.600 -0.411 0.000 1.336 204 M HN 0.177 nan 8.290 nan 0.000 0.404 205 R N -0.319 120.106 120.500 -0.126 0.000 2.241 205 R HA -0.101 4.240 4.340 0.001 0.000 0.224 205 R C 2.057 178.339 176.300 -0.029 0.000 1.101 205 R CA 1.676 57.732 56.100 -0.074 0.000 0.995 205 R CB -0.647 29.615 30.300 -0.063 0.000 0.870 205 R HN 0.553 nan 8.270 nan 0.000 0.463 206 T N -1.911 112.642 114.554 -0.001 0.000 3.113 206 T HA 0.103 4.454 4.350 0.001 0.000 0.256 206 T C 1.131 175.868 174.700 0.062 0.000 1.131 206 T CA 0.137 62.258 62.100 0.035 0.000 1.074 206 T CB -0.094 68.811 68.868 0.062 0.000 0.944 206 T HN 0.279 nan 8.240 nan 0.000 0.516 207 L N 0.037 121.298 121.223 0.064 0.000 4.429 207 L HA -0.149 4.191 4.340 0.001 0.000 0.422 207 L C -0.410 176.595 176.870 0.225 0.000 1.149 207 L CA 0.731 55.643 54.840 0.120 0.000 0.972 207 L CB -2.816 39.286 42.059 0.070 0.000 2.059 207 L HN 0.373 nan 8.230 nan 0.000 0.870 208 T N 0.632 115.338 114.554 0.253 0.000 2.842 208 T HA 0.484 4.835 4.350 0.001 0.000 0.308 208 T C -2.187 172.606 174.700 0.156 0.000 1.041 208 T CA -1.112 61.092 62.100 0.173 0.000 0.964 208 T CB 1.746 70.674 68.868 0.100 0.000 0.972 208 T HN -0.097 nan 8.240 nan 0.000 0.460 209 P HA 0.157 nan 4.420 nan 0.000 0.272 209 P C 0.867 178.055 177.300 -0.186 0.000 1.223 209 P CA -0.324 62.520 63.100 -0.427 0.000 0.784 209 P CB 0.734 32.155 31.700 -0.465 0.000 0.923 210 S N 0.554 116.161 115.700 -0.155 0.000 2.425 210 S HA -0.003 4.468 4.470 0.001 0.000 0.225 210 S C 0.535 174.910 174.600 -0.375 0.000 1.024 210 S CA 0.571 58.699 58.200 -0.119 0.000 0.951 210 S CB -0.555 62.678 63.200 0.054 0.000 0.796 210 S HN 0.551 nan 8.310 nan 0.000 0.498 211 H N -0.529 118.428 119.070 -0.189 0.000 3.012 211 H HA 0.574 5.130 4.556 0.001 0.000 0.367 211 H C -1.481 173.746 175.328 -0.169 0.000 1.211 211 H CA -0.955 54.993 56.048 -0.167 0.000 1.139 211 H CB 1.709 31.363 29.762 -0.180 0.000 1.838 211 H HN 0.128 nan 8.280 nan 0.000 0.550 212 I N 2.669 123.227 120.570 -0.021 0.000 2.497 212 I HA 0.228 4.398 4.170 0.001 0.000 0.284 212 I C -0.259 175.827 176.117 -0.053 0.000 1.060 212 I CA -0.944 60.333 61.300 -0.038 0.000 1.071 212 I CB 1.970 39.926 38.000 -0.074 0.000 1.216 212 I HN 0.255 nan 8.210 nan 0.000 0.442 213 V N 2.037 121.969 119.914 0.030 0.000 2.864 213 V HA 0.617 4.737 4.120 0.001 0.000 0.314 213 V C -0.788 175.446 176.094 0.233 0.000 1.073 213 V CA -0.718 61.596 62.300 0.024 0.000 0.956 213 V CB 2.174 34.011 31.823 0.022 0.000 1.023 213 V HN 0.333 nan 8.190 nan 0.000 0.435 214 F N 2.661 122.630 119.950 0.030 0.000 2.404 214 F HA 0.525 5.052 4.527 0.001 0.000 0.345 214 F C 1.087 176.922 175.800 0.058 0.000 1.110 214 F CA -0.803 57.218 58.000 0.034 0.000 1.130 214 F CB 0.235 39.231 39.000 -0.006 0.000 1.129 214 F HN 0.817 nan 8.300 nan 0.000 0.500 215 N N 1.862 120.742 118.700 0.300 0.000 2.716 215 N HA -0.193 4.547 4.740 0.001 0.000 0.250 215 N C 0.968 176.511 175.510 0.056 0.000 1.033 215 N CA 1.370 54.519 53.050 0.166 0.000 0.727 215 N CB -1.178 37.369 38.487 0.100 0.000 0.950 215 N HN 1.055 nan 8.380 nan 0.000 0.541 216 G N -1.685 107.110 108.800 -0.008 0.000 2.284 216 G HA2 -0.284 3.676 3.960 0.001 0.000 0.216 216 G HA3 -0.284 3.676 3.960 0.001 0.000 0.216 216 G C -0.156 174.687 174.900 -0.095 0.000 1.009 216 G CA 0.507 45.535 45.100 -0.121 0.000 0.625 216 G HN 0.879 nan 8.290 nan 0.000 0.501 217 K N -0.793 119.581 120.400 -0.043 0.000 2.597 217 K HA 0.661 4.981 4.320 0.001 0.000 0.282 217 K C -0.514 176.060 176.600 -0.043 0.000 0.975 217 K CA -0.920 55.331 56.287 -0.060 0.000 0.867 217 K CB 1.704 34.168 32.500 -0.060 0.000 1.465 217 K HN 0.389 nan 8.250 nan 0.000 0.417 218 V N 1.656 121.539 119.914 -0.052 0.000 2.617 218 V HA 0.170 4.291 4.120 0.001 0.000 0.304 218 V C 1.492 177.555 176.094 -0.053 0.000 1.040 218 V CA 1.872 64.139 62.300 -0.056 0.000 1.149 218 V CB 0.099 31.907 31.823 -0.025 0.000 0.914 218 V HN 1.097 nan 8.190 nan 0.000 0.487 219 G N 3.777 112.531 108.800 -0.077 0.000 2.162 219 G HA2 -0.244 3.717 3.960 0.001 0.000 0.260 219 G HA3 -0.244 3.717 3.960 0.001 0.000 0.260 219 G C 0.991 175.871 174.900 -0.034 0.000 0.976 219 G CA 0.549 45.610 45.100 -0.064 0.000 0.655 219 G HN 1.414 nan 8.290 nan 0.000 0.533 220 A N -0.488 122.324 122.820 -0.014 0.000 1.940 220 A HA 0.246 4.567 4.320 0.001 0.000 0.219 220 A C 1.965 179.560 177.584 0.020 0.000 1.176 220 A CA 1.760 53.804 52.037 0.012 0.000 0.631 220 A CB -0.167 18.856 19.000 0.038 0.000 0.814 220 A HN 1.010 nan 8.150 nan 0.000 0.446 221 L N 0.457 121.696 121.223 0.027 0.000 3.017 221 L HA 0.183 4.524 4.340 0.001 0.000 0.255 221 L C 0.432 177.299 176.870 -0.004 0.000 1.247 221 L CA -0.034 54.823 54.840 0.028 0.000 1.038 221 L CB 0.129 42.234 42.059 0.077 0.000 1.380 221 L HN 0.431 nan 8.230 nan 0.000 0.548 222 T N -4.250 110.277 114.554 -0.046 0.000 2.949 222 T HA 0.728 5.078 4.350 0.001 0.000 0.287 222 T C 1.097 175.867 174.700 0.117 0.000 1.034 222 T CA 0.131 62.180 62.100 -0.084 0.000 1.018 222 T CB 2.341 71.036 68.868 -0.289 0.000 1.135 222 T HN 0.251 nan 8.240 nan 0.000 0.532 223 G N 1.512 110.514 108.800 0.337 0.000 2.692 223 G HA2 -0.306 3.655 3.960 0.001 0.000 0.339 223 G HA3 -0.306 3.655 3.960 0.001 0.000 0.339 223 G C 1.436 176.412 174.900 0.127 0.000 1.226 223 G CA 1.523 46.752 45.100 0.215 0.000 0.979 223 G HN 1.815 nan 8.290 nan 0.000 0.549 224 A N -0.061 122.807 122.820 0.080 0.000 2.015 224 A HA 0.055 4.376 4.320 0.001 0.000 0.219 224 A C 1.792 179.405 177.584 0.049 0.000 1.163 224 A CA 2.035 54.105 52.037 0.055 0.000 0.646 224 A CB -0.284 18.741 19.000 0.041 0.000 0.806 224 A HN 0.631 nan 8.150 nan 0.000 0.448 225 N N 0.359 119.088 118.700 0.049 0.000 2.279 225 N HA 0.302 5.042 4.740 0.001 0.000 0.226 225 N C 0.318 175.843 175.510 0.026 0.000 1.126 225 N CA 0.563 53.633 53.050 0.032 0.000 0.846 225 N CB 0.185 38.685 38.487 0.022 0.000 1.050 225 N HN 0.440 nan 8.380 nan 0.000 0.502 226 A N 0.867 123.720 122.820 0.055 0.000 2.507 226 A HA 0.200 4.520 4.320 0.001 0.000 0.235 226 A C 0.756 178.315 177.584 -0.041 0.000 1.070 226 A CA -0.074 51.997 52.037 0.057 0.000 0.768 226 A CB 0.277 19.346 19.000 0.116 0.000 1.011 226 A HN 0.296 nan 8.150 nan 0.000 0.502 227 L N 0.794 121.938 121.223 -0.131 0.000 2.464 227 L HA 0.404 4.744 4.340 0.001 0.000 0.264 227 L C 0.911 177.689 176.870 -0.155 0.000 1.199 227 L CA -0.041 54.584 54.840 -0.359 0.000 0.818 227 L CB 0.649 42.339 42.059 -0.614 0.000 1.102 227 L HN 0.919 nan 8.230 nan 0.000 0.473 228 T N -0.964 113.551 114.554 -0.064 0.000 2.907 228 T HA 0.876 5.227 4.350 0.001 0.000 0.292 228 T C -0.566 174.178 174.700 0.072 0.000 1.043 228 T CA -0.642 61.469 62.100 0.017 0.000 1.003 228 T CB 2.399 71.296 68.868 0.049 0.000 1.084 228 T HN 0.855 nan 8.240 nan 0.000 0.483 229 A N 1.507 124.294 122.820 -0.056 0.000 2.493 229 A HA 0.859 5.179 4.320 0.001 0.000 0.300 229 A C -1.690 175.817 177.584 -0.128 0.000 1.152 229 A CA -1.160 50.826 52.037 -0.085 0.000 0.643 229 A CB 1.272 20.120 19.000 -0.253 0.000 1.316 229 A HN 0.847 nan 8.150 nan 0.000 0.469 230 K N -0.024 120.327 120.400 -0.081 0.000 2.477 230 K HA 0.582 4.903 4.320 0.001 0.000 0.255 230 K C -1.051 175.558 176.600 0.015 0.000 0.952 230 K CA -0.921 55.346 56.287 -0.032 0.000 0.826 230 K CB 2.398 34.907 32.500 0.015 0.000 1.331 230 K HN 0.453 nan 8.250 nan 0.000 0.437 231 V N 1.831 121.773 119.914 0.047 0.000 2.752 231 V HA -0.032 4.089 4.120 0.001 0.000 0.306 231 V C 1.457 177.597 176.094 0.077 0.000 1.099 231 V CA 2.181 64.537 62.300 0.093 0.000 1.240 231 V CB 0.230 32.102 31.823 0.083 0.000 0.887 231 V HN 1.164 nan 8.190 nan 0.000 0.499 232 G N 3.391 112.237 108.800 0.077 0.000 2.253 232 G HA2 -0.232 3.728 3.960 0.001 0.000 0.251 232 G HA3 -0.232 3.728 3.960 0.001 0.000 0.251 232 G C 0.147 175.086 174.900 0.065 0.000 0.998 232 G CA 0.279 45.409 45.100 0.050 0.000 0.621 232 G HN 0.686 nan 8.290 nan 0.000 0.524 233 E N 1.089 121.352 120.200 0.105 0.000 2.354 233 E HA 0.440 4.790 4.350 0.001 0.000 0.269 233 E C -0.287 176.392 176.600 0.131 0.000 1.036 233 E CA 0.253 56.725 56.400 0.120 0.000 0.876 233 E CB 0.638 30.420 29.700 0.136 0.000 1.009 233 E HN 0.133 nan 8.360 nan 0.000 0.416 234 T N 2.346 116.956 114.554 0.093 0.000 2.743 234 T HA 0.300 4.651 4.350 0.001 0.000 0.292 234 T C -0.335 174.427 174.700 0.104 0.000 0.972 234 T CA -0.669 61.469 62.100 0.064 0.000 0.967 234 T CB 0.568 69.479 68.868 0.073 0.000 0.926 234 T HN 0.307 nan 8.240 nan 0.000 0.459 235 V N 2.944 122.921 119.914 0.105 0.000 2.547 235 V HA 0.793 4.913 4.120 0.001 0.000 0.299 235 V C -0.544 175.562 176.094 0.019 0.000 1.040 235 V CA -1.207 61.157 62.300 0.106 0.000 0.913 235 V CB 1.502 33.474 31.823 0.249 0.000 0.992 235 V HN 0.655 nan 8.190 nan 0.000 0.449 236 L N 5.614 126.761 121.223 -0.127 0.000 2.265 236 L HA 0.595 4.935 4.340 0.001 0.000 0.289 236 L C -0.618 176.193 176.870 -0.098 0.000 1.033 236 L CA -0.123 54.578 54.840 -0.231 0.000 0.814 236 L CB 0.800 42.441 42.059 -0.697 0.000 1.203 236 L HN 0.749 nan 8.230 nan 0.000 0.423 237 L N 6.986 128.208 121.223 -0.002 0.000 2.262 237 L HA 0.481 4.821 4.340 0.001 0.000 0.288 237 L C -0.416 176.501 176.870 0.079 0.000 1.035 237 L CA -0.289 54.569 54.840 0.031 0.000 0.820 237 L CB 1.013 43.081 42.059 0.014 0.000 1.204 237 L HN 0.548 nan 8.230 nan 0.000 0.424 238 I N 2.520 123.113 120.570 0.037 0.000 2.353 238 I HA 0.278 4.448 4.170 0.001 0.000 0.293 238 I C -0.411 175.747 176.117 0.068 0.000 0.992 238 I CA -0.387 60.942 61.300 0.049 0.000 1.268 238 I CB 1.236 39.226 38.000 -0.017 0.000 1.387 238 I HN 0.564 nan 8.210 nan 0.000 0.478 239 H N 4.394 123.476 119.070 0.020 0.000 2.823 239 H HA 0.441 4.998 4.556 0.001 0.000 0.332 239 H C -0.751 174.534 175.328 -0.072 0.000 0.980 239 H CA -0.455 55.583 56.048 -0.016 0.000 1.286 239 H CB 1.255 31.070 29.762 0.088 0.000 1.541 239 H HN 0.654 nan 8.280 nan 0.000 0.521 240 S N 4.566 120.240 115.700 -0.043 0.000 2.537 240 S HA 0.482 4.952 4.470 0.001 0.000 0.301 240 S C -0.760 173.759 174.600 -0.135 0.000 1.092 240 S CA -0.931 57.217 58.200 -0.087 0.000 1.048 240 S CB 2.301 65.388 63.200 -0.187 0.000 1.053 240 S HN 0.629 nan 8.310 nan 0.000 0.501 241 Q N 0.781 120.499 119.800 -0.136 0.000 2.406 241 Q HA 0.466 4.806 4.340 0.001 0.000 0.244 241 Q C -0.056 175.850 176.000 -0.157 0.000 0.884 241 Q CA -0.360 55.337 55.803 -0.176 0.000 0.813 241 Q CB 1.595 30.272 28.738 -0.101 0.000 1.368 241 Q HN 0.964 nan 8.270 nan 0.000 0.439 242 A N 3.009 125.710 122.820 -0.199 0.000 2.208 242 A HA -0.006 4.314 4.320 0.001 0.000 0.209 242 A C 1.154 178.667 177.584 -0.118 0.000 1.161 242 A CA 1.443 53.385 52.037 -0.159 0.000 0.782 242 A CB 0.153 19.032 19.000 -0.200 0.000 0.816 242 A HN 0.620 nan 8.150 nan 0.000 0.477 243 N N -1.797 116.856 118.700 -0.078 0.000 2.200 243 N HA 0.135 4.876 4.740 0.001 0.000 0.233 243 N C 0.164 175.675 175.510 0.002 0.000 1.236 243 N CA 0.016 53.051 53.050 -0.026 0.000 0.845 243 N CB 0.567 39.067 38.487 0.022 0.000 1.257 243 N HN 0.304 nan 8.380 nan 0.000 0.472 244 R N 0.325 120.816 120.500 -0.015 0.000 2.698 244 R HA 0.271 4.611 4.340 0.001 0.000 0.275 244 R C -1.468 174.794 176.300 -0.064 0.000 1.001 244 R CA -0.632 55.466 56.100 -0.003 0.000 0.896 244 R CB 1.003 31.327 30.300 0.041 0.000 1.218 244 R HN 0.047 nan 8.270 nan 0.000 0.462 245 D N 1.255 121.610 120.400 -0.075 0.000 2.423 245 D HA 0.122 4.762 4.640 0.001 0.000 0.238 245 D C -0.059 176.117 176.300 -0.206 0.000 1.142 245 D CA 0.647 54.509 54.000 -0.229 0.000 0.884 245 D CB 1.566 42.271 40.800 -0.159 0.000 1.199 245 D HN 0.438 nan 8.370 nan 0.000 0.438 246 T N -0.644 113.695 114.554 -0.357 0.000 2.841 246 T HA 0.572 4.922 4.350 0.001 0.000 0.296 246 T C -1.502 173.025 174.700 -0.288 0.000 1.166 246 T CA -1.017 60.947 62.100 -0.227 0.000 1.007 246 T CB 1.195 69.970 68.868 -0.155 0.000 1.253 246 T HN 0.542 nan 8.240 nan 0.000 0.511 247 R N 1.814 122.201 120.500 -0.187 0.000 2.734 247 R HA 0.419 4.760 4.340 0.001 0.000 0.268 247 R C -3.191 172.899 176.300 -0.349 0.000 1.785 247 R CA -1.761 54.247 56.100 -0.154 0.000 1.461 247 R CB 0.870 31.206 30.300 0.060 0.000 1.308 247 R HN 0.322 nan 8.270 nan 0.000 0.586 248 P HA 0.141 nan 4.420 nan 0.000 0.274 248 P C -1.095 175.555 177.300 -1.084 0.000 1.231 248 P CA -0.060 62.503 63.100 -0.895 0.000 0.790 248 P CB 0.615 31.685 31.700 -1.050 0.000 0.951 249 H N 0.769 119.323 119.070 -0.860 0.000 3.085 249 H HA 0.562 5.119 4.556 0.001 0.000 0.356 249 H C -2.011 173.193 175.328 -0.206 0.000 1.178 249 H CA -0.835 54.908 56.048 -0.508 0.000 1.214 249 H CB 0.854 30.505 29.762 -0.185 0.000 1.881 249 H HN 0.200 nan 8.280 nan 0.000 0.538 250 L N 6.138 127.044 121.223 -0.528 0.000 2.295 250 L HA 0.451 4.791 4.340 0.001 0.000 0.281 250 L C -0.966 175.625 176.870 -0.465 0.000 1.018 250 L CA -0.317 54.398 54.840 -0.208 0.000 0.841 250 L CB 0.296 42.342 42.059 -0.021 0.000 1.218 250 L HN 0.649 nan 8.230 nan 0.000 0.424 251 I N 6.352 126.835 120.570 -0.143 0.000 2.662 251 I HA 0.210 4.380 4.170 0.001 0.000 0.285 251 I C 1.441 177.604 176.117 0.077 0.000 1.161 251 I CA 1.030 62.353 61.300 0.039 0.000 1.415 251 I CB 0.083 38.208 38.000 0.208 0.000 1.385 251 I HN 0.933 nan 8.210 nan 0.000 0.552 252 G N 4.118 112.934 108.800 0.027 0.000 2.175 252 G HA2 -0.162 3.798 3.960 0.001 0.000 0.244 252 G HA3 -0.162 3.798 3.960 0.001 0.000 0.244 252 G C 0.291 175.300 174.900 0.182 0.000 0.982 252 G CA -0.163 44.978 45.100 0.068 0.000 0.641 252 G HN 1.017 nan 8.290 nan 0.000 0.527 253 G N -1.518 107.237 108.800 -0.076 0.000 3.222 253 G HA2 0.789 4.750 3.960 0.001 0.000 0.263 253 G HA3 0.789 4.750 3.960 0.001 0.000 0.263 253 G C -0.971 173.389 174.900 -0.901 0.000 1.312 253 G CA -0.240 44.609 45.100 -0.419 0.000 0.934 253 G HN 0.593 nan 8.290 nan 0.000 0.577 254 H N -2.451 116.269 119.070 -0.583 0.000 2.966 254 H HA 0.575 5.131 4.556 0.001 0.000 0.330 254 H C 0.030 175.219 175.328 -0.233 0.000 1.292 254 H CA -0.120 55.803 56.048 -0.208 0.000 1.127 254 H CB 1.674 31.393 29.762 -0.072 0.000 1.863 254 H HN 0.794 nan 8.280 nan 0.000 0.543 255 G N 0.217 109.031 108.800 0.023 0.000 2.428 255 G HA2 0.145 4.106 3.960 0.001 0.000 0.320 255 G HA3 0.145 4.106 3.960 0.001 0.000 0.320 255 G C -0.160 174.625 174.900 -0.191 0.000 1.098 255 G CA -0.367 44.553 45.100 -0.300 0.000 0.984 255 G HN 0.575 nan 8.290 nan 0.000 0.444 256 D N 2.013 122.356 120.400 -0.095 0.000 2.097 256 D HA -0.056 4.585 4.640 0.001 0.000 0.195 256 D C -0.064 175.839 176.300 -0.663 0.000 0.989 256 D CA 1.278 55.090 54.000 -0.313 0.000 0.827 256 D CB 0.233 40.916 40.800 -0.196 0.000 0.966 256 D HN 0.569 nan 8.370 nan 0.000 0.456 257 W N -0.363 120.823 121.300 -0.189 0.000 2.830 257 W HA 0.482 5.142 4.660 0.001 0.000 0.335 257 W C -1.208 175.057 176.519 -0.423 0.000 1.043 257 W CA -0.732 56.411 57.345 -0.337 0.000 1.239 257 W CB 1.685 30.948 29.460 -0.328 0.000 1.378 257 W HN -0.462 nan 8.180 nan 0.000 0.456 258 V N 2.819 122.545 119.914 -0.313 0.000 2.638 258 V HA 0.391 4.511 4.120 0.001 0.000 0.306 258 V C -0.893 175.018 176.094 -0.304 0.000 1.052 258 V CA -0.911 61.191 62.300 -0.331 0.000 0.885 258 V CB 1.990 33.519 31.823 -0.490 0.000 0.999 258 V HN 0.543 nan 8.190 nan 0.000 0.424 259 W N 4.281 125.573 121.300 -0.014 0.000 2.296 259 W HA 0.295 4.955 4.660 0.001 0.000 0.333 259 W C 1.274 177.780 176.519 -0.020 0.000 0.931 259 W CA -0.364 56.992 57.345 0.019 0.000 1.538 259 W CB 1.056 30.558 29.460 0.069 0.000 1.417 259 W HN 0.985 nan 8.180 nan 0.000 0.380 260 E N -0.099 120.185 120.200 0.139 0.000 2.110 260 E HA -0.197 4.153 4.350 0.001 0.000 0.193 260 E C 1.611 178.289 176.600 0.129 0.000 0.988 260 E CA 2.005 58.506 56.400 0.169 0.000 0.804 260 E CB -0.265 29.571 29.700 0.226 0.000 0.745 260 E HN 0.173 nan 8.360 nan 0.000 0.458 261 T N -3.008 111.607 114.554 0.102 0.000 3.113 261 T HA 0.279 4.629 4.350 0.001 0.000 0.256 261 T C 1.524 176.189 174.700 -0.057 0.000 1.131 261 T CA 0.219 62.343 62.100 0.039 0.000 1.074 261 T CB 0.174 69.070 68.868 0.046 0.000 0.944 261 T HN 0.492 nan 8.240 nan 0.000 0.516 262 G N 1.651 110.426 108.800 -0.043 0.000 2.176 262 G HA2 -0.210 3.750 3.960 0.001 0.000 0.252 262 G HA3 -0.210 3.750 3.960 0.001 0.000 0.252 262 G C -0.206 174.319 174.900 -0.626 0.000 1.024 262 G CA -0.148 44.788 45.100 -0.272 0.000 0.755 262 G HN 0.530 nan 8.290 nan 0.000 0.507 263 K N -0.034 120.140 120.400 -0.376 0.000 2.507 263 K HA 0.509 4.829 4.320 0.001 0.000 0.253 263 K C 0.578 177.070 176.600 -0.179 0.000 0.969 263 K CA -1.309 54.743 56.287 -0.391 0.000 0.908 263 K CB 0.576 32.967 32.500 -0.182 0.000 1.127 263 K HN -0.012 nan 8.250 nan 0.000 0.437 264 F N 0.830 120.619 119.950 -0.267 0.000 2.408 264 F HA -0.091 4.437 4.527 0.001 0.000 0.300 264 F C 1.915 177.694 175.800 -0.035 0.000 1.090 264 F CA 0.556 58.330 58.000 -0.377 0.000 1.427 264 F CB -0.662 38.047 39.000 -0.484 0.000 1.070 264 F HN 0.592 nan 8.300 nan 0.000 0.549 265 A N -0.709 122.214 122.820 0.172 0.000 2.235 265 A HA -0.010 4.311 4.320 0.001 0.000 0.208 265 A C 0.972 178.666 177.584 0.184 0.000 1.172 265 A CA 0.225 52.355 52.037 0.156 0.000 0.786 265 A CB -0.678 18.386 19.000 0.106 0.000 0.804 265 A HN 0.192 nan 8.150 nan 0.000 0.479 266 N N 0.824 119.682 118.700 0.263 0.000 2.466 266 N HA 0.379 5.120 4.740 0.001 0.000 0.294 266 N C -3.076 172.602 175.510 0.281 0.000 1.129 266 N CA -1.441 51.743 53.050 0.225 0.000 0.931 266 N CB 0.944 39.544 38.487 0.188 0.000 1.193 266 N HN 0.027 nan 8.380 nan 0.000 0.500 267 P HA 0.219 nan 4.420 nan 0.000 0.271 267 P C -2.465 174.760 177.300 -0.126 0.000 1.218 267 P CA -0.824 62.301 63.100 0.042 0.000 0.780 267 P CB -0.126 31.579 31.700 0.008 0.000 0.901 268 P HA 0.231 nan 4.420 nan 0.000 0.276 268 P C -0.450 176.734 177.300 -0.193 0.000 1.261 268 P CA -0.249 62.417 63.100 -0.723 0.000 0.800 268 P CB 0.925 31.879 31.700 -1.244 0.000 1.066 269 Q N -0.098 119.603 119.800 -0.165 0.000 2.248 269 Q HA 0.452 4.793 4.340 0.001 0.000 0.263 269 Q C 0.162 176.096 176.000 -0.110 0.000 1.007 269 Q CA -0.767 54.998 55.803 -0.063 0.000 0.877 269 Q CB 2.100 30.796 28.738 -0.071 0.000 1.315 269 Q HN 0.468 nan 8.270 nan 0.000 0.454 270 R N -0.204 120.171 120.500 -0.209 0.000 2.892 270 R HA 0.431 4.772 4.340 0.001 0.000 0.265 270 R C -0.889 175.219 176.300 -0.320 0.000 1.025 270 R CA -0.625 55.188 56.100 -0.479 0.000 0.982 270 R CB 1.044 30.798 30.300 -0.911 0.000 1.185 270 R HN 0.505 nan 8.270 nan 0.000 0.484 271 D N 0.316 120.514 120.400 -0.337 0.000 2.945 271 D HA -0.145 4.495 4.640 0.001 0.000 0.225 271 D C -0.380 175.905 176.300 -0.025 0.000 1.158 271 D CA 0.922 54.801 54.000 -0.202 0.000 0.805 271 D CB -0.988 39.681 40.800 -0.218 0.000 1.098 271 D HN 0.455 nan 8.370 nan 0.000 0.426 272 L N 1.008 122.235 121.223 0.008 0.000 2.416 272 L HA 0.064 4.404 4.340 0.001 0.000 0.272 272 L C 2.229 179.282 176.870 0.305 0.000 1.161 272 L CA 0.099 55.028 54.840 0.148 0.000 0.845 272 L CB 0.616 42.778 42.059 0.172 0.000 1.119 272 L HN 0.125 nan 8.230 nan 0.000 0.464 273 E N 1.151 121.519 120.200 0.281 0.000 2.076 273 E HA -0.025 4.326 4.350 0.001 0.000 0.190 273 E C -0.151 176.667 176.600 0.364 0.000 0.979 273 E CA 0.663 57.236 56.400 0.288 0.000 0.807 273 E CB 0.215 30.027 29.700 0.188 0.000 0.761 273 E HN 0.590 nan 8.360 nan 0.000 0.454 274 T N 0.620 115.339 114.554 0.274 0.000 2.952 274 T HA 0.436 4.787 4.350 0.001 0.000 0.305 274 T C -1.514 173.339 174.700 0.254 0.000 1.064 274 T CA -0.853 61.312 62.100 0.107 0.000 1.008 274 T CB 1.117 69.941 68.868 -0.073 0.000 1.078 274 T HN 0.396 nan 8.240 nan 0.000 0.459 275 W N 1.646 122.990 121.300 0.074 0.000 2.958 275 W HA 0.884 5.544 4.660 0.001 0.000 0.339 275 W C -1.586 175.023 176.519 0.149 0.000 1.174 275 W CA -1.460 55.939 57.345 0.089 0.000 1.064 275 W CB 0.731 30.233 29.460 0.071 0.000 1.471 275 W HN 0.512 nan 8.180 nan 0.000 0.599 276 F N 2.609 122.669 119.950 0.184 0.000 2.539 276 F HA 0.511 5.039 4.527 0.001 0.000 0.328 276 F C -1.111 174.731 175.800 0.070 0.000 1.148 276 F CA -1.512 56.517 58.000 0.048 0.000 0.940 276 F CB 0.888 39.911 39.000 0.040 0.000 1.194 276 F HN 0.129 nan 8.300 nan 0.000 0.438 277 I N 6.189 126.519 120.570 -0.400 0.000 2.330 277 I HA 0.350 4.521 4.170 0.001 0.000 0.289 277 I C 0.108 175.876 176.117 -0.580 0.000 1.001 277 I CA -0.632 60.481 61.300 -0.313 0.000 1.193 277 I CB 1.259 39.121 38.000 -0.230 0.000 1.345 277 I HN 0.545 nan 8.210 nan 0.000 0.461 278 R N 3.510 123.790 120.500 -0.367 0.000 2.537 278 R HA 0.318 4.658 4.340 0.001 0.000 0.280 278 R C 0.832 177.038 176.300 -0.156 0.000 1.058 278 R CA -0.202 55.744 56.100 -0.257 0.000 1.057 278 R CB 0.332 30.617 30.300 -0.025 0.000 0.973 278 R HN 0.812 nan 8.270 nan 0.000 0.438 279 G N 0.755 109.480 108.800 -0.125 0.000 2.265 279 G HA2 0.294 4.254 3.960 0.001 0.000 0.240 279 G HA3 0.294 4.254 3.960 0.001 0.000 0.240 279 G C 0.859 175.753 174.900 -0.010 0.000 1.270 279 G CA 0.235 45.297 45.100 -0.064 0.000 0.901 279 G HN 0.828 nan 8.290 nan 0.000 0.507 280 G N 0.165 108.968 108.800 0.005 0.000 2.130 280 G HA2 0.125 4.085 3.960 0.001 0.000 0.216 280 G HA3 0.125 4.085 3.960 0.001 0.000 0.216 280 G C 0.375 175.370 174.900 0.158 0.000 0.999 280 G CA 0.754 45.923 45.100 0.115 0.000 0.686 280 G HN 2.235 nan 8.290 nan 0.000 0.515 281 S N -1.710 114.014 115.700 0.040 0.000 2.656 281 S HA 0.986 5.456 4.470 0.001 0.000 0.273 281 S C -0.481 174.093 174.600 -0.043 0.000 1.168 281 S CA 0.229 58.446 58.200 0.027 0.000 0.817 281 S CB 1.917 65.123 63.200 0.010 0.000 1.146 281 S HN 2.038 nan 8.310 nan 0.000 0.475 282 A N -0.230 122.548 122.820 -0.070 0.000 2.414 282 A HA 0.970 5.290 4.320 0.001 0.000 0.306 282 A C 0.067 177.600 177.584 -0.086 0.000 1.054 282 A CA -0.373 51.621 52.037 -0.073 0.000 0.724 282 A CB 1.280 20.221 19.000 -0.099 0.000 1.267 282 A HN 1.747 nan 8.150 nan 0.000 0.418 283 G N -0.710 108.089 108.800 -0.001 0.000 2.730 283 G HA2 0.878 4.839 3.960 0.001 0.000 0.289 283 G HA3 0.878 4.839 3.960 0.001 0.000 0.289 283 G C -0.785 174.177 174.900 0.105 0.000 1.341 283 G CA -0.142 44.985 45.100 0.044 0.000 0.932 283 G HN 1.883 nan 8.290 nan 0.000 0.481 284 A N -1.207 121.711 122.820 0.164 0.000 2.520 284 A HA 0.942 5.262 4.320 0.001 0.000 0.298 284 A C -0.543 177.168 177.584 0.212 0.000 1.051 284 A CA 0.015 52.176 52.037 0.206 0.000 0.690 284 A CB 1.617 20.763 19.000 0.244 0.000 1.281 284 A HN 2.207 nan 8.150 nan 0.000 0.402 285 A N 1.634 124.519 122.820 0.108 0.000 2.449 285 A HA 0.777 5.097 4.320 0.001 0.000 0.302 285 A C -1.142 176.469 177.584 0.046 0.000 1.048 285 A CA -0.411 51.589 52.037 -0.061 0.000 0.708 285 A CB 0.982 19.689 19.000 -0.487 0.000 1.274 285 A HN 0.873 nan 8.150 nan 0.000 0.410 286 L N 1.732 123.008 121.223 0.087 0.000 2.322 286 L HA 0.628 4.968 4.340 0.001 0.000 0.279 286 L C -0.953 175.976 176.870 0.099 0.000 1.036 286 L CA -0.698 54.213 54.840 0.119 0.000 0.807 286 L CB 1.599 43.798 42.059 0.232 0.000 1.226 286 L HN 0.775 nan 8.230 nan 0.000 0.433 287 Y N 0.916 121.150 120.300 -0.111 0.000 2.479 287 Y HA 0.402 4.952 4.550 0.001 0.000 0.338 287 Y C -0.743 174.984 175.900 -0.287 0.000 1.055 287 Y CA -0.881 57.074 58.100 -0.241 0.000 1.023 287 Y CB 2.185 40.408 38.460 -0.394 0.000 1.287 287 Y HN 0.452 nan 8.280 nan 0.000 0.447 288 T N 7.206 121.241 114.554 -0.864 0.000 2.743 288 T HA 0.417 4.767 4.350 0.001 0.000 0.292 288 T C -0.745 173.336 174.700 -1.030 0.000 0.972 288 T CA -0.221 61.492 62.100 -0.647 0.000 0.967 288 T CB -0.257 68.434 68.868 -0.295 0.000 0.926 288 T HN 0.347 nan 8.240 nan 0.000 0.459 289 F N 2.466 122.117 119.950 -0.499 0.000 2.484 289 F HA 0.288 4.815 4.527 0.001 0.000 0.360 289 F C 1.667 177.370 175.800 -0.161 0.000 1.101 289 F CA -0.130 57.671 58.000 -0.332 0.000 1.251 289 F CB 0.891 39.812 39.000 -0.131 0.000 1.132 289 F HN 0.479 nan 8.300 nan 0.000 0.570 290 K N 0.928 121.401 120.400 0.122 0.000 2.425 290 K HA 0.174 4.494 4.320 0.001 0.000 0.201 290 K C -0.101 176.549 176.600 0.083 0.000 1.128 290 K CA 0.104 56.431 56.287 0.066 0.000 1.000 290 K CB 0.696 33.203 32.500 0.012 0.000 0.961 290 K HN 0.533 nan 8.250 nan 0.000 0.555 291 Q N 0.807 120.739 119.800 0.221 0.000 2.359 291 Q HA 0.362 4.702 4.340 0.001 0.000 0.274 291 Q C -2.724 173.486 176.000 0.351 0.000 1.074 291 Q CA -1.973 53.917 55.803 0.146 0.000 0.810 291 Q CB 2.629 31.360 28.738 -0.011 0.000 1.342 291 Q HN -0.035 nan 8.270 nan 0.000 0.427 292 P HA 0.576 nan 4.420 nan 0.000 0.279 292 P C -0.067 177.426 177.300 0.322 0.000 1.276 292 P CA 0.145 63.424 63.100 0.298 0.000 0.801 292 P CB 1.168 33.012 31.700 0.239 0.000 1.127 293 G N -1.744 107.192 108.800 0.226 0.000 2.353 293 G HA2 0.051 4.011 3.960 0.001 0.000 0.615 293 G HA3 0.051 4.011 3.960 0.001 0.000 0.615 293 G C -1.476 173.491 174.900 0.111 0.000 1.280 293 G CA -0.619 44.556 45.100 0.124 0.000 1.000 293 G HN 0.421 nan 8.290 nan 0.000 0.516 294 V N 0.520 120.433 119.914 -0.001 0.000 2.481 294 V HA 0.667 4.787 4.120 0.001 0.000 0.286 294 V C -0.464 175.612 176.094 -0.030 0.000 1.042 294 V CA -0.394 61.916 62.300 0.018 0.000 0.928 294 V CB 1.056 32.815 31.823 -0.105 0.000 0.986 294 V HN 0.631 nan 8.190 nan 0.000 0.462 295 Y N 1.776 122.131 120.300 0.092 0.000 2.485 295 Y HA 0.746 5.297 4.550 0.001 0.000 0.345 295 Y C 0.343 176.369 175.900 0.209 0.000 0.998 295 Y CA -0.699 57.501 58.100 0.167 0.000 1.059 295 Y CB 2.056 40.668 38.460 0.253 0.000 1.234 295 Y HN 0.722 nan 8.280 nan 0.000 0.461 296 A N 2.360 125.400 122.820 0.367 0.000 2.330 296 A HA 0.620 4.940 4.320 0.001 0.000 0.327 296 A C -2.136 175.658 177.584 0.349 0.000 1.155 296 A CA -0.596 51.671 52.037 0.382 0.000 0.803 296 A CB 0.483 19.679 19.000 0.325 0.000 1.208 296 A HN 0.677 nan 8.150 nan 0.000 0.477 297 Y N 3.594 124.021 120.300 0.212 0.000 2.328 297 Y HA 0.600 5.151 4.550 0.001 0.000 0.336 297 Y C -1.029 175.021 175.900 0.249 0.000 0.960 297 Y CA -1.163 57.051 58.100 0.189 0.000 1.134 297 Y CB 1.170 39.745 38.460 0.192 0.000 1.166 297 Y HN 0.795 nan 8.280 nan 0.000 0.464 298 L N 2.614 123.668 121.223 -0.282 0.000 2.765 298 L HA 0.544 4.885 4.340 0.001 0.000 0.263 298 L C -1.334 175.407 176.870 -0.215 0.000 1.068 298 L CA -1.296 53.434 54.840 -0.184 0.000 0.903 298 L CB 0.954 42.839 42.059 -0.291 0.000 1.512 298 L HN 0.539 nan 8.230 nan 0.000 0.404 299 N N 0.205 118.803 118.700 -0.170 0.000 2.411 299 N HA 0.099 4.839 4.740 0.001 0.000 0.259 299 N C 0.032 175.459 175.510 -0.138 0.000 1.103 299 N CA 0.103 53.069 53.050 -0.139 0.000 0.954 299 N CB 0.253 38.680 38.487 -0.101 0.000 1.085 299 N HN 0.789 nan 8.380 nan 0.000 0.485 300 H N 3.170 122.134 119.070 -0.177 0.000 2.607 300 H HA 0.036 4.592 4.556 0.001 0.000 0.288 300 H C -0.334 174.934 175.328 -0.101 0.000 1.058 300 H CA 0.074 56.028 56.048 -0.157 0.000 1.178 300 H CB -0.114 29.507 29.762 -0.235 0.000 1.340 300 H HN 0.522 nan 8.280 nan 0.000 0.591 301 N N 1.434 120.138 118.700 0.007 0.000 2.415 301 N HA -0.010 4.731 4.740 0.001 0.000 0.246 301 N C 1.040 176.516 175.510 -0.058 0.000 1.078 301 N CA -0.193 52.860 53.050 0.005 0.000 0.942 301 N CB 0.482 38.970 38.487 0.002 0.000 1.140 301 N HN 0.339 nan 8.380 nan 0.000 0.501 302 L N 3.790 124.981 121.223 -0.053 0.000 2.275 302 L HA -0.073 4.267 4.340 0.001 0.000 0.215 302 L C 1.958 178.868 176.870 0.067 0.000 1.119 302 L CA 0.709 55.544 54.840 -0.008 0.000 0.790 302 L CB -0.083 41.989 42.059 0.022 0.000 0.919 302 L HN 0.584 nan 8.230 nan 0.000 0.443 303 I N -0.277 120.305 120.570 0.019 0.000 2.202 303 I HA -0.248 3.922 4.170 0.001 0.000 0.242 303 I C 2.383 178.482 176.117 -0.030 0.000 1.091 303 I CA 1.281 62.588 61.300 0.011 0.000 1.368 303 I CB -0.307 37.692 38.000 -0.003 0.000 1.058 303 I HN 0.253 nan 8.210 nan 0.000 0.410 304 E N 1.091 121.256 120.200 -0.059 0.000 2.085 304 E HA -0.236 4.114 4.350 0.001 0.000 0.194 304 E C 2.313 178.806 176.600 -0.178 0.000 0.994 304 E CA 1.436 57.775 56.400 -0.101 0.000 0.801 304 E CB -0.183 29.465 29.700 -0.085 0.000 0.743 304 E HN 0.544 nan 8.360 nan 0.000 0.453 305 A N 0.460 123.137 122.820 -0.238 0.000 1.854 305 A HA -0.090 4.231 4.320 0.001 0.000 0.214 305 A C 1.788 179.091 177.584 -0.468 0.000 1.192 305 A CA 1.058 52.824 52.037 -0.451 0.000 0.611 305 A CB -0.474 18.140 19.000 -0.644 0.000 0.832 305 A HN 0.156 nan 8.150 nan 0.000 0.442 306 F N -0.390 119.476 119.950 -0.140 0.000 2.446 306 F HA 0.115 4.642 4.527 0.001 0.000 0.292 306 F C 2.438 178.182 175.800 -0.095 0.000 1.096 306 F CA 0.902 58.836 58.000 -0.111 0.000 1.438 306 F CB 0.114 39.059 39.000 -0.092 0.000 1.107 306 F HN 0.122 nan 8.300 nan 0.000 0.546 307 E N 0.166 120.405 120.200 0.064 0.000 2.102 307 E HA 0.086 4.437 4.350 0.001 0.000 0.190 307 E C 2.205 178.775 176.600 -0.050 0.000 0.971 307 E CA 0.832 57.237 56.400 0.007 0.000 0.821 307 E CB -0.165 29.532 29.700 -0.004 0.000 0.777 307 E HN 0.356 nan 8.360 nan 0.000 0.460 308 L N -1.034 120.138 121.223 -0.085 0.000 2.529 308 L HA 0.256 4.596 4.340 0.001 0.000 0.223 308 L C 1.425 178.223 176.870 -0.119 0.000 1.113 308 L CA 0.653 55.423 54.840 -0.117 0.000 0.861 308 L CB 0.271 42.258 42.059 -0.119 0.000 1.012 308 L HN 0.262 nan 8.230 nan 0.000 0.461 309 G N -0.064 108.634 108.800 -0.169 0.000 2.260 309 G HA2 -0.177 3.784 3.960 0.001 0.000 0.179 309 G HA3 -0.177 3.784 3.960 0.001 0.000 0.179 309 G C 0.454 175.107 174.900 -0.413 0.000 1.002 309 G CA -0.152 44.819 45.100 -0.215 0.000 0.677 309 G HN 0.300 nan 8.290 nan 0.000 0.486 310 A N 0.374 122.878 122.820 -0.527 0.000 3.056 310 A HA 0.868 5.188 4.320 0.001 0.000 0.274 310 A C 0.635 177.518 177.584 -1.168 0.000 1.661 310 A CA 1.206 52.660 52.037 -0.972 0.000 1.363 310 A CB -0.747 17.915 19.000 -0.564 0.000 1.139 310 A HN 2.076 nan 8.150 nan 0.000 0.598 311 A N 0.376 122.541 122.820 -1.091 0.000 2.517 311 A HA 0.806 5.126 4.320 0.001 0.000 0.297 311 A C -0.075 177.320 177.584 -0.314 0.000 1.050 311 A CA 0.108 51.778 52.037 -0.613 0.000 0.694 311 A CB 1.018 19.650 19.000 -0.613 0.000 1.277 311 A HN 1.509 nan 8.150 nan 0.000 0.400 312 G N -0.041 108.775 108.800 0.027 0.000 2.798 312 G HA2 0.714 4.675 3.960 0.001 0.000 0.286 312 G HA3 0.714 4.675 3.960 0.001 0.000 0.286 312 G C -1.357 173.614 174.900 0.118 0.000 1.389 312 G CA -0.538 44.624 45.100 0.102 0.000 0.894 312 G HN 0.848 nan 8.290 nan 0.000 0.488 313 H N -1.309 117.856 119.070 0.159 0.000 2.768 313 H HA 0.547 5.103 4.556 0.001 0.000 0.371 313 H C -0.782 174.609 175.328 0.105 0.000 1.151 313 H CA -0.712 55.422 56.048 0.144 0.000 1.165 313 H CB 2.745 32.568 29.762 0.101 0.000 1.722 313 H HN 0.235 nan 8.280 nan 0.000 0.543 314 I N 2.397 123.130 120.570 0.272 0.000 2.418 314 I HA 0.238 4.409 4.170 0.001 0.000 0.287 314 I C -0.579 175.622 176.117 0.139 0.000 1.008 314 I CA -0.627 60.753 61.300 0.134 0.000 1.104 314 I CB 1.888 39.959 38.000 0.118 0.000 1.264 314 I HN 0.312 nan 8.210 nan 0.000 0.438 315 K N 6.046 126.476 120.400 0.049 0.000 2.240 315 K HA 0.657 4.977 4.320 0.001 0.000 0.271 315 K C -1.410 175.174 176.600 -0.026 0.000 1.018 315 K CA -0.448 55.864 56.287 0.042 0.000 0.874 315 K CB 1.501 34.019 32.500 0.030 0.000 1.098 315 K HN 0.425 nan 8.250 nan 0.000 0.458 316 V N 4.101 124.016 119.914 0.002 0.000 2.540 316 V HA 0.283 4.404 4.120 0.001 0.000 0.302 316 V C -0.512 175.592 176.094 0.017 0.000 1.035 316 V CA -0.966 61.281 62.300 -0.089 0.000 0.873 316 V CB 1.688 33.385 31.823 -0.210 0.000 0.992 316 V HN 0.761 nan 8.190 nan 0.000 0.428 317 E N 2.464 122.663 120.200 -0.001 0.000 2.277 317 E HA 0.810 5.161 4.350 0.001 0.000 0.274 317 E C 0.425 177.057 176.600 0.055 0.000 1.022 317 E CA 0.279 56.701 56.400 0.037 0.000 0.853 317 E CB 1.969 31.685 29.700 0.027 0.000 1.086 317 E HN 1.019 nan 8.360 nan 0.000 0.397 318 G N 1.415 110.262 108.800 0.078 0.000 2.350 318 G HA2 0.049 4.009 3.960 0.001 0.000 0.276 318 G HA3 0.049 4.009 3.960 0.001 0.000 0.276 318 G C -1.365 173.604 174.900 0.114 0.000 1.313 318 G CA -0.861 44.290 45.100 0.086 0.000 0.903 318 G HN 0.359 nan 8.290 nan 0.000 0.490 319 K N 0.331 120.798 120.400 0.112 0.000 2.274 319 K HA 0.375 4.696 4.320 0.001 0.000 0.262 319 K C -0.233 176.470 176.600 0.173 0.000 0.961 319 K CA -0.885 55.486 56.287 0.139 0.000 0.833 319 K CB 1.264 33.823 32.500 0.098 0.000 1.102 319 K HN 0.619 nan 8.250 nan 0.000 0.436 320 W N 4.929 126.259 121.300 0.050 0.000 2.257 320 W HA -0.032 4.628 4.660 0.001 0.000 0.337 320 W C -0.494 176.056 176.519 0.052 0.000 1.321 320 W CA 0.479 57.857 57.345 0.054 0.000 1.267 320 W CB 0.580 30.065 29.460 0.041 0.000 1.187 320 W HN 0.630 nan 8.180 nan 0.000 0.565 321 N N 4.430 122.773 118.700 -0.595 0.000 2.564 321 N HA 0.038 4.779 4.740 0.001 0.000 0.248 321 N C 0.137 175.363 175.510 -0.472 0.000 0.986 321 N CA -0.214 52.615 53.050 -0.368 0.000 0.921 321 N CB 0.582 38.910 38.487 -0.265 0.000 1.136 321 N HN 0.303 nan 8.380 nan 0.000 0.509 322 D N 1.565 121.924 120.400 -0.069 0.000 2.348 322 D HA -0.120 4.520 4.640 0.001 0.000 0.216 322 D C 0.754 177.089 176.300 0.059 0.000 0.970 322 D CA 0.651 54.736 54.000 0.142 0.000 0.889 322 D CB 0.360 41.303 40.800 0.239 0.000 0.912 322 D HN 0.665 nan 8.370 nan 0.000 0.524 323 D N -0.043 120.351 120.400 -0.010 0.000 2.149 323 D HA -0.051 4.589 4.640 0.001 0.000 0.201 323 D C 2.204 178.493 176.300 -0.018 0.000 0.972 323 D CA 0.536 54.534 54.000 -0.003 0.000 0.835 323 D CB 0.031 40.822 40.800 -0.014 0.000 0.966 323 D HN 0.138 nan 8.370 nan 0.000 0.476 324 L N -0.972 120.206 121.223 -0.075 0.000 2.093 324 L HA 0.065 4.406 4.340 0.001 0.000 0.208 324 L C 1.153 178.013 176.870 -0.017 0.000 1.085 324 L CA 0.527 55.328 54.840 -0.066 0.000 0.755 324 L CB -0.098 41.883 42.059 -0.130 0.000 0.904 324 L HN 0.168 nan 8.230 nan 0.000 0.435 325 M N -0.597 119.000 119.600 -0.004 0.000 2.365 325 M HA 0.333 4.814 4.480 0.001 0.000 0.288 325 M C -1.675 174.818 176.300 0.322 0.000 1.152 325 M CA -0.550 54.840 55.300 0.150 0.000 0.948 325 M CB 2.188 34.915 32.600 0.211 0.000 1.729 325 M HN -0.187 nan 8.290 nan 0.000 0.487 326 K N 3.075 123.631 120.400 0.262 0.000 2.543 326 K HA 0.320 4.640 4.320 0.001 0.000 0.255 326 K C -1.789 174.897 176.600 0.144 0.000 0.934 326 K CA -0.578 55.859 56.287 0.249 0.000 0.810 326 K CB 2.556 35.164 32.500 0.180 0.000 1.315 326 K HN 0.827 nan 8.250 nan 0.000 0.433 327 Q N 5.120 124.976 119.800 0.093 0.000 2.307 327 Q HA 0.124 4.464 4.340 0.001 0.000 0.259 327 Q C 0.588 176.609 176.000 0.036 0.000 0.998 327 Q CA -0.398 55.430 55.803 0.042 0.000 0.923 327 Q CB 0.681 29.416 28.738 -0.006 0.000 1.196 327 Q HN 0.617 nan 8.270 nan 0.000 0.416 328 I N 2.634 123.225 120.570 0.035 0.000 2.339 328 I HA -0.035 4.135 4.170 0.001 0.000 0.245 328 I C 0.351 176.478 176.117 0.017 0.000 1.096 328 I CA 1.365 62.682 61.300 0.029 0.000 1.408 328 I CB -0.304 37.714 38.000 0.030 0.000 1.092 328 I HN 0.512 nan 8.210 nan 0.000 0.423 329 K N 1.365 121.773 120.400 0.012 0.000 2.613 329 K HA 0.555 4.876 4.320 0.001 0.000 0.248 329 K C -0.572 176.028 176.600 -0.000 0.000 0.959 329 K CA -0.403 55.887 56.287 0.005 0.000 0.855 329 K CB 2.600 35.103 32.500 0.005 0.000 1.143 329 K HN -0.020 nan 8.250 nan 0.000 0.437 330 A N 3.938 126.754 122.820 -0.007 0.000 2.475 330 A HA 0.286 4.607 4.320 0.001 0.000 0.239 330 A C -1.935 175.642 177.584 -0.011 0.000 1.087 330 A CA -0.615 51.414 52.037 -0.014 0.000 0.779 330 A CB -0.751 18.236 19.000 -0.021 0.000 1.036 330 A HN 0.405 nan 8.150 nan 0.000 0.506 331 P HA 0.385 nan 4.420 nan 0.000 0.262 331 P C -0.391 176.903 177.300 -0.011 0.000 1.182 331 P CA 1.000 64.093 63.100 -0.011 0.000 0.761 331 P CB 0.581 32.273 31.700 -0.014 0.000 0.795 332 A N 3.986 126.801 122.820 -0.008 0.000 2.601 332 A HA 0.628 4.948 4.320 0.001 0.000 0.291 332 A C -2.795 174.786 177.584 -0.006 0.000 1.075 332 A CA -1.184 50.849 52.037 -0.007 0.000 0.671 332 A CB -0.402 18.595 19.000 -0.006 0.000 1.277 332 A HN 0.353 nan 8.150 nan 0.000 0.417 333 P HA 0.210 nan 4.420 nan 0.000 0.262 333 P C -0.341 176.957 177.300 -0.004 0.000 1.182 333 P CA 0.162 63.259 63.100 -0.005 0.000 0.761 333 P CB 0.051 31.748 31.700 -0.005 0.000 0.795 334 I N 5.790 126.358 120.570 -0.003 0.000 2.996 334 I HA -0.073 4.097 4.170 0.001 0.000 0.285 334 I C -1.303 174.813 176.117 -0.002 0.000 1.173 334 I CA -1.097 60.202 61.300 -0.002 0.000 1.396 334 I CB -0.797 37.201 38.000 -0.003 0.000 1.470 334 I HN 0.311 nan 8.210 nan 0.000 0.586 335 P HA -0.121 nan 4.420 nan 0.000 0.258 335 P C -0.097 177.202 177.300 -0.001 0.000 1.128 335 P CA 0.753 63.852 63.100 -0.001 0.000 0.760 335 P CB 0.299 31.999 31.700 -0.000 0.000 0.715 336 R N 0.000 120.499 120.500 -0.002 0.000 2.786 336 R HA 0.000 4.340 4.340 0.001 0.000 0.208 336 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 336 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 336 R HN 0.000 nan 8.270 nan 0.000 0.535