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 3d91_1_A DATA FIRST_RESID 4 DATA SEQUENCE GNTTSSVILT NYMDTQYYGE IGIGTPPQTF KVVFDTGSSN VWVPSSKcSR DATA SEQUENCE LYTAcVYHKL FDASDSSSYK HNGTELTLRY STGTVSGFLS QDIITVGGIT DATA SEQUENCE VTQMFGEVTE MPALPFMLAE FDGVVGMGFI EQAIGRVTPI FDNIISQGVL DATA SEQUENCE KEDVFSFYYN RDSXXXXSLG GQIVLGGSDP QHYEGNFHYI NLIKTGVWQI DATA SEQUENCE QMKGVSVGSS TLLcEDGcLA LVDTGASYIS GSTSSIEKLM EALGAKKRLF DATA SEQUENCE DYVVKcNEGP TLPDISFHLG GKEYTLTSAD YVFQESYSSK KLcTLAIHAM DATA SEQUENCE DIPPPTGPTW ALGATFIRKF YTEFDRRNNR IGFALARH 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.919 3.960 -0.068 0.000 0.244 4 G C 0.000 174.900 174.900 0.000 0.000 0.946 4 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 5 N N 0.975 119.678 118.700 0.004 0.000 2.598 5 N HA 0.180 4.879 4.740 -0.068 0.000 0.309 5 N C 0.030 175.548 175.510 0.012 0.000 1.645 5 N CA -0.157 52.899 53.050 0.009 0.000 0.936 5 N CB 0.790 39.283 38.487 0.009 0.000 1.323 5 N HN 0.536 nan 8.380 nan 0.000 0.497 6 T N -1.159 113.402 114.554 0.011 0.000 2.907 6 T HA 0.598 4.907 4.350 -0.068 0.000 0.284 6 T C 0.143 174.858 174.700 0.024 0.000 1.004 6 T CA -0.530 61.577 62.100 0.013 0.000 1.063 6 T CB 1.410 70.281 68.868 0.005 0.000 0.992 6 T HN 0.266 nan 8.240 nan 0.000 0.483 7 T N -1.024 113.546 114.554 0.027 0.000 3.135 7 T HA 0.455 4.764 4.350 -0.068 0.000 0.357 7 T C -0.060 174.660 174.700 0.033 0.000 1.112 7 T CA -0.775 61.350 62.100 0.041 0.000 1.290 7 T CB 0.639 69.535 68.868 0.047 0.000 1.018 7 T HN 0.613 nan 8.240 nan 0.000 0.527 8 S N 1.985 117.702 115.700 0.027 0.000 2.608 8 S HA 0.743 5.172 4.470 -0.068 0.000 0.261 8 S C 0.259 174.863 174.600 0.005 0.000 1.314 8 S CA -0.188 58.020 58.200 0.012 0.000 0.992 8 S CB 0.523 63.724 63.200 0.001 0.000 0.935 8 S HN 1.257 nan 8.310 nan 0.000 0.564 9 S N 1.107 116.801 115.700 -0.011 0.000 2.543 9 S HA 0.577 5.006 4.470 -0.068 0.000 0.271 9 S C -1.514 173.056 174.600 -0.050 0.000 1.148 9 S CA -0.767 57.417 58.200 -0.026 0.000 0.914 9 S CB 1.174 64.386 63.200 0.019 0.000 1.096 9 S HN 0.467 nan 8.310 nan 0.000 0.471 10 V N 4.560 124.403 119.914 -0.117 0.000 2.384 10 V HA 0.458 4.537 4.120 -0.068 0.000 0.287 10 V C -0.289 175.772 176.094 -0.055 0.000 1.020 10 V CA -0.887 61.344 62.300 -0.115 0.000 0.850 10 V CB 1.206 32.855 31.823 -0.290 0.000 0.987 10 V HN 0.850 nan 8.190 nan 0.000 0.436 11 I N 6.078 126.658 120.570 0.015 0.000 2.529 11 I HA 0.320 4.449 4.170 -0.068 0.000 0.284 11 I C 0.116 176.274 176.117 0.067 0.000 1.082 11 I CA 0.064 61.396 61.300 0.052 0.000 1.406 11 I CB 0.808 38.847 38.000 0.066 0.000 1.405 11 I HN 0.424 nan 8.210 nan 0.000 0.548 12 L N 5.085 126.355 121.223 0.077 0.000 2.341 12 L HA 0.547 4.846 4.340 -0.068 0.000 0.267 12 L C 0.069 176.935 176.870 -0.007 0.000 1.009 12 L CA -0.719 54.161 54.840 0.067 0.000 0.819 12 L CB 1.905 44.042 42.059 0.129 0.000 1.323 12 L HN 0.445 nan 8.230 nan 0.000 0.425 13 T N 0.721 115.161 114.554 -0.190 0.000 2.749 13 T HA 0.214 4.524 4.350 -0.068 0.000 0.287 13 T C -0.195 174.235 174.700 -0.451 0.000 0.970 13 T CA -0.492 61.423 62.100 -0.309 0.000 0.980 13 T CB 0.814 69.437 68.868 -0.408 0.000 0.924 13 T HN 0.410 nan 8.240 nan 0.000 0.456 14 N N 2.528 121.069 118.700 -0.265 0.000 2.422 14 N HA 0.082 4.782 4.740 -0.068 0.000 0.264 14 N C -1.468 173.876 175.510 -0.277 0.000 1.063 14 N CA -0.399 52.377 53.050 -0.456 0.000 0.959 14 N CB 0.338 38.654 38.487 -0.285 0.000 1.087 14 N HN 0.661 nan 8.380 nan 0.000 0.483 15 Y N 6.079 126.140 120.300 -0.399 0.000 2.402 15 Y HA 0.269 4.777 4.550 -0.070 0.000 0.332 15 Y C 0.673 176.473 175.900 -0.168 0.000 0.960 15 Y CA -0.490 57.515 58.100 -0.158 0.000 1.228 15 Y CB 0.405 38.898 38.460 0.055 0.000 1.120 15 Y HN 0.549 nan 8.280 nan 0.000 0.491 16 M N 4.346 123.597 119.600 -0.582 0.000 2.762 16 M HA -0.360 4.079 4.480 -0.068 0.000 0.190 16 M C -0.045 176.138 176.300 -0.195 0.000 0.586 16 M CA 1.457 56.486 55.300 -0.450 0.000 0.620 16 M CB -1.700 30.540 32.600 -0.602 0.000 2.269 16 M HN 0.850 nan 8.290 nan 0.000 0.563 17 D N -1.540 118.752 120.400 -0.181 0.000 3.079 17 D HA -0.165 4.435 4.640 -0.068 0.000 0.214 17 D C 1.107 177.449 176.300 0.069 0.000 1.145 17 D CA 2.016 55.999 54.000 -0.028 0.000 0.958 17 D CB -1.216 39.752 40.800 0.280 0.000 1.117 17 D HN 0.832 nan 8.370 nan 0.000 0.416 18 T N -4.576 109.952 114.554 -0.044 0.000 2.964 18 T HA 0.163 4.472 4.350 -0.068 0.000 0.250 18 T C 0.656 175.393 174.700 0.062 0.000 0.982 18 T CA -0.226 61.930 62.100 0.093 0.000 0.959 18 T CB 0.640 69.549 68.868 0.068 0.000 1.141 18 T HN 0.084 nan 8.240 nan 0.000 0.494 19 Q N 0.576 120.364 119.800 -0.021 0.000 2.333 19 Q HA 0.494 4.794 4.340 -0.068 0.000 0.268 19 Q C -1.919 173.954 176.000 -0.212 0.000 1.007 19 Q CA -0.664 55.211 55.803 0.120 0.000 0.810 19 Q CB 1.888 30.895 28.738 0.449 0.000 1.264 19 Q HN 0.433 nan 8.270 nan 0.000 0.452 20 Y N 2.635 122.897 120.300 -0.063 0.000 2.426 20 Y HA 0.292 4.800 4.550 -0.071 0.000 0.325 20 Y C -0.943 174.930 175.900 -0.046 0.000 0.989 20 Y CA -0.924 57.021 58.100 -0.258 0.000 1.284 20 Y CB 0.747 38.789 38.460 -0.696 0.000 1.104 20 Y HN 0.508 nan 8.280 nan 0.000 0.481 21 Y N 0.085 120.479 120.300 0.157 0.000 2.570 21 Y HA 1.043 5.552 4.550 -0.068 0.000 0.345 21 Y C -0.007 176.021 175.900 0.214 0.000 1.014 21 Y CA -1.649 56.541 58.100 0.149 0.000 1.063 21 Y CB 1.719 40.270 38.460 0.151 0.000 1.272 21 Y HN 0.522 nan 8.280 nan 0.000 0.477 22 G N 0.161 109.242 108.800 0.468 0.000 2.866 22 G HA2 0.499 4.419 3.960 -0.068 0.000 0.289 22 G HA3 0.499 4.419 3.960 -0.068 0.000 0.289 22 G C -2.028 173.090 174.900 0.364 0.000 1.396 22 G CA -1.110 44.235 45.100 0.407 0.000 0.848 22 G HN 0.745 nan 8.290 nan 0.000 0.515 23 E N -0.674 119.696 120.200 0.283 0.000 2.191 23 E HA 0.626 4.935 4.350 -0.068 0.000 0.274 23 E C -0.418 176.302 176.600 0.199 0.000 0.948 23 E CA -0.682 55.842 56.400 0.207 0.000 0.802 23 E CB 1.686 31.475 29.700 0.147 0.000 1.137 23 E HN 0.552 nan 8.360 nan 0.000 0.397 24 I N -0.818 119.849 120.570 0.162 0.000 3.264 24 I HA 0.871 5.001 4.170 -0.068 0.000 0.315 24 I C -0.499 175.697 176.117 0.131 0.000 1.154 24 I CA -1.051 60.326 61.300 0.129 0.000 0.962 24 I CB 2.387 40.432 38.000 0.075 0.000 1.265 24 I HN 0.539 nan 8.210 nan 0.000 0.463 25 G N 2.652 111.509 108.800 0.095 0.000 2.682 25 G HA2 0.751 4.670 3.960 -0.068 0.000 0.300 25 G HA3 0.751 4.670 3.960 -0.068 0.000 0.300 25 G C -1.422 173.524 174.900 0.076 0.000 1.391 25 G CA -0.677 44.496 45.100 0.121 0.000 0.990 25 G HN 0.622 nan 8.290 nan 0.000 0.501 26 I N 0.949 121.604 120.570 0.141 0.000 2.619 26 I HA 0.736 4.865 4.170 -0.068 0.000 0.292 26 I C 0.539 176.777 176.117 0.202 0.000 1.100 26 I CA -0.403 60.902 61.300 0.008 0.000 1.043 26 I CB 2.117 39.932 38.000 -0.308 0.000 1.239 26 I HN 1.146 nan 8.210 nan 0.000 0.420 27 G N 3.662 112.562 108.800 0.165 0.000 2.655 27 G HA2 -0.086 3.833 3.960 -0.068 0.000 0.680 27 G HA3 -0.086 3.833 3.960 -0.068 0.000 0.680 27 G C -0.801 174.205 174.900 0.178 0.000 1.302 27 G CA -0.891 44.378 45.100 0.282 0.000 0.872 27 G HN 0.609 nan 8.290 nan 0.000 0.540 28 T N 3.336 117.990 114.554 0.167 0.000 2.840 28 T HA 0.700 5.009 4.350 -0.068 0.000 0.287 28 T C -2.273 172.484 174.700 0.095 0.000 0.991 28 T CA -0.610 61.558 62.100 0.112 0.000 0.964 28 T CB 2.506 71.431 68.868 0.096 0.000 0.954 28 T HN 0.642 nan 8.240 nan 0.000 0.438 29 P HA 0.311 nan 4.420 nan 0.000 0.273 29 P C -2.849 174.502 177.300 0.086 0.000 1.250 29 P CA -1.738 61.401 63.100 0.066 0.000 0.793 29 P CB -0.662 31.065 31.700 0.044 0.000 1.011 30 P HA 0.217 nan 4.420 nan 0.000 0.276 30 P C -0.595 176.766 177.300 0.103 0.000 1.243 30 P CA 0.192 63.352 63.100 0.100 0.000 0.768 30 P CB 0.271 32.013 31.700 0.070 0.000 0.856 31 Q N 1.419 121.331 119.800 0.187 0.000 2.303 31 Q HA 0.349 4.649 4.340 -0.068 0.000 0.257 31 Q C 0.200 176.216 176.000 0.028 0.000 0.941 31 Q CA -0.437 55.450 55.803 0.140 0.000 0.931 31 Q CB 0.907 29.863 28.738 0.363 0.000 1.215 31 Q HN 0.463 nan 8.270 nan 0.000 0.437 32 T N -0.435 113.968 114.554 -0.252 0.000 2.875 32 T HA 0.689 4.999 4.350 -0.068 0.000 0.284 32 T C -0.477 173.898 174.700 -0.542 0.000 0.995 32 T CA -0.466 61.520 62.100 -0.189 0.000 1.060 32 T CB 0.574 69.398 68.868 -0.072 0.000 0.967 32 T HN 0.287 nan 8.240 nan 0.000 0.476 33 F N 0.590 120.547 119.950 0.011 0.000 2.588 33 F HA 0.501 4.987 4.527 -0.070 0.000 0.310 33 F C 0.249 176.045 175.800 -0.006 0.000 1.082 33 F CA -1.270 56.724 58.000 -0.010 0.000 0.929 33 F CB 2.400 41.365 39.000 -0.058 0.000 1.254 33 F HN 0.525 nan 8.300 nan 0.000 0.455 34 K N 2.485 122.976 120.400 0.153 0.000 2.156 34 K HA 0.807 5.086 4.320 -0.068 0.000 0.271 34 K C -1.058 175.586 176.600 0.073 0.000 0.995 34 K CA -0.894 55.474 56.287 0.134 0.000 0.890 34 K CB 1.980 34.532 32.500 0.086 0.000 1.073 34 K HN 0.464 nan 8.250 nan 0.000 0.454 35 V N -1.463 118.449 119.914 -0.003 0.000 3.049 35 V HA 0.439 4.519 4.120 -0.068 0.000 0.309 35 V C -0.420 175.476 176.094 -0.331 0.000 1.148 35 V CA -1.235 60.909 62.300 -0.260 0.000 0.990 35 V CB 1.731 33.240 31.823 -0.522 0.000 1.039 35 V HN 0.492 nan 8.190 nan 0.000 0.430 36 V N 2.661 122.263 119.914 -0.520 0.000 2.546 36 V HA 0.416 4.496 4.120 -0.068 0.000 0.284 36 V C -0.347 175.478 176.094 -0.449 0.000 1.050 36 V CA 0.003 62.062 62.300 -0.402 0.000 0.981 36 V CB 1.076 32.510 31.823 -0.647 0.000 0.990 36 V HN 0.699 nan 8.190 nan 0.000 0.474 37 F N 3.056 123.038 119.950 0.053 0.000 2.404 37 F HA 0.321 4.811 4.527 -0.062 0.000 0.359 37 F C 0.389 176.232 175.800 0.071 0.000 1.134 37 F CA -0.824 57.226 58.000 0.084 0.000 1.160 37 F CB 0.368 39.442 39.000 0.124 0.000 1.186 37 F HN 0.416 nan 8.300 nan 0.000 0.526 38 D N 2.073 122.501 120.400 0.046 0.000 2.412 38 D HA 0.127 4.726 4.640 -0.068 0.000 0.224 38 D C 1.145 177.436 176.300 -0.016 0.000 1.093 38 D CA -0.321 53.684 54.000 0.009 0.000 0.850 38 D CB 1.073 41.898 40.800 0.040 0.000 1.046 38 D HN 0.565 nan 8.370 nan 0.000 0.507 39 T N 0.067 114.525 114.554 -0.160 0.000 3.072 39 T HA 0.017 4.327 4.350 -0.068 0.000 0.266 39 T C 1.754 176.542 174.700 0.147 0.000 1.127 39 T CA 0.517 62.521 62.100 -0.159 0.000 1.107 39 T CB 0.003 68.463 68.868 -0.679 0.000 0.910 39 T HN 0.337 nan 8.240 nan 0.000 0.513 40 G N 1.001 109.878 108.800 0.129 0.000 2.813 40 G HA2 0.315 4.234 3.960 -0.068 0.000 0.209 40 G HA3 0.315 4.234 3.960 -0.068 0.000 0.209 40 G C 0.505 175.535 174.900 0.218 0.000 1.150 40 G CA 0.263 45.480 45.100 0.196 0.000 0.785 40 G HN 0.793 nan 8.290 nan 0.000 0.535 41 S N -1.865 113.972 115.700 0.228 0.000 2.627 41 S HA 0.612 5.042 4.470 -0.068 0.000 0.283 41 S C 0.159 174.879 174.600 0.201 0.000 1.127 41 S CA -0.212 58.126 58.200 0.230 0.000 0.863 41 S CB 1.992 65.411 63.200 0.366 0.000 1.121 41 S HN -0.119 nan 8.310 nan 0.000 0.479 42 S N 0.956 116.755 115.700 0.166 0.000 2.578 42 S HA 0.362 4.792 4.470 -0.068 0.000 0.231 42 S C -0.295 174.378 174.600 0.121 0.000 0.994 42 S CA -0.410 57.875 58.200 0.142 0.000 0.956 42 S CB -0.391 62.891 63.200 0.136 0.000 0.870 42 S HN 0.723 nan 8.310 nan 0.000 0.494 43 N N 0.582 119.372 118.700 0.149 0.000 2.443 43 N HA 0.576 5.275 4.740 -0.068 0.000 0.293 43 N C -0.986 174.628 175.510 0.173 0.000 1.159 43 N CA -0.504 52.639 53.050 0.154 0.000 0.904 43 N CB 1.299 39.887 38.487 0.168 0.000 1.214 43 N HN -0.135 nan 8.380 nan 0.000 0.513 44 V N 1.581 121.578 119.914 0.139 0.000 2.547 44 V HA 0.658 4.737 4.120 -0.068 0.000 0.299 44 V C -0.649 175.551 176.094 0.176 0.000 1.040 44 V CA -0.584 61.752 62.300 0.059 0.000 0.913 44 V CB 0.777 32.603 31.823 0.006 0.000 0.992 44 V HN 0.691 nan 8.190 nan 0.000 0.449 45 W N 3.887 125.179 121.300 -0.014 0.000 3.025 45 W HA 0.852 5.473 4.660 -0.065 0.000 0.343 45 W C -1.616 174.844 176.519 -0.098 0.000 1.246 45 W CA -1.076 56.246 57.345 -0.039 0.000 1.178 45 W CB 1.055 30.454 29.460 -0.102 0.000 1.463 45 W HN 0.633 nan 8.180 nan 0.000 0.578 46 V N -2.015 117.916 119.914 0.027 0.000 3.159 46 V HA 0.719 4.798 4.120 -0.068 0.000 0.308 46 V C -2.748 173.450 176.094 0.173 0.000 1.190 46 V CA -2.861 59.327 62.300 -0.187 0.000 1.037 46 V CB 1.899 33.346 31.823 -0.627 0.000 1.060 46 V HN 0.372 nan 8.190 nan 0.000 0.437 47 P HA 0.189 nan 4.420 nan 0.000 0.268 47 P C -0.230 177.181 177.300 0.185 0.000 1.205 47 P CA 0.507 63.715 63.100 0.180 0.000 0.771 47 P CB 1.097 32.907 31.700 0.183 0.000 0.858 48 S N 1.233 117.013 115.700 0.134 0.000 2.617 48 S HA 0.198 4.628 4.470 -0.068 0.000 0.283 48 S C 1.570 176.271 174.600 0.168 0.000 1.189 48 S CA -0.081 58.228 58.200 0.181 0.000 1.036 48 S CB 0.297 63.559 63.200 0.103 0.000 1.014 48 S HN 0.449 nan 8.310 nan 0.000 0.522 49 S N 3.065 118.852 115.700 0.144 0.000 2.488 49 S HA -0.097 4.333 4.470 -0.068 0.000 0.246 49 S C 1.075 175.731 174.600 0.094 0.000 0.992 49 S CA 1.080 59.332 58.200 0.086 0.000 0.963 49 S CB -0.440 62.766 63.200 0.009 0.000 0.754 49 S HN 0.770 nan 8.310 nan 0.000 0.519 50 K N -0.069 120.414 120.400 0.138 0.000 2.374 50 K HA 0.259 4.539 4.320 -0.068 0.000 0.196 50 K C 0.153 176.839 176.600 0.144 0.000 1.023 50 K CA -0.215 56.160 56.287 0.147 0.000 1.103 50 K CB 0.177 32.818 32.500 0.235 0.000 0.848 50 K HN 0.424 nan 8.250 nan 0.000 0.528 51 c N 2.305 120.985 118.600 0.134 0.000 2.555 51 c HA 0.192 4.722 4.570 -0.068 0.000 0.385 51 c C 0.943 175.135 174.090 0.169 0.000 1.296 51 c CA -0.629 55.790 56.329 0.150 0.000 1.757 51 c CB -0.872 41.710 42.510 0.119 0.000 2.445 51 c HN 0.457 nan 8.230 nan 0.000 0.571 52 S N 4.275 120.103 115.700 0.213 0.000 2.558 52 S HA 0.010 4.440 4.470 -0.068 0.000 0.293 52 S C 1.413 176.045 174.600 0.053 0.000 1.292 52 S CA 0.002 58.260 58.200 0.097 0.000 1.063 52 S CB 0.421 63.626 63.200 0.009 0.000 0.831 52 S HN 0.944 nan 8.310 nan 0.000 0.499 53 R N 3.539 124.032 120.500 -0.012 0.000 2.357 53 R HA 0.093 4.392 4.340 -0.068 0.000 0.202 53 R C 1.254 177.486 176.300 -0.113 0.000 1.047 53 R CA 1.077 57.152 56.100 -0.042 0.000 1.034 53 R CB -0.572 29.705 30.300 -0.037 0.000 0.875 53 R HN 0.584 nan 8.270 nan 0.000 0.473 54 L N -0.199 120.900 121.223 -0.207 0.000 2.291 54 L HA 0.028 4.328 4.340 -0.068 0.000 0.214 54 L C 0.074 176.712 176.870 -0.387 0.000 1.120 54 L CA 0.857 55.508 54.840 -0.316 0.000 0.799 54 L CB -0.363 41.458 42.059 -0.397 0.000 0.925 54 L HN 0.162 nan 8.230 nan 0.000 0.446 55 Y N 0.116 120.388 120.300 -0.047 0.000 2.584 55 Y HA 0.026 4.539 4.550 -0.063 0.000 0.351 55 Y C 1.970 177.811 175.900 -0.098 0.000 1.030 55 Y CA -0.248 57.822 58.100 -0.051 0.000 1.332 55 Y CB -0.542 37.897 38.460 -0.035 0.000 1.148 55 Y HN 0.031 nan 8.280 nan 0.000 0.528 56 T N 0.897 115.454 114.554 0.006 0.000 2.684 56 T HA -0.314 3.996 4.350 -0.068 0.000 0.267 56 T C 2.231 176.774 174.700 -0.261 0.000 1.036 56 T CA 1.538 63.516 62.100 -0.203 0.000 1.148 56 T CB -0.304 68.505 68.868 -0.099 0.000 0.863 56 T HN 0.758 nan 8.240 nan 0.000 0.436 57 A N 0.585 123.436 122.820 0.052 0.000 1.997 57 A HA -0.183 4.096 4.320 -0.068 0.000 0.221 57 A C 2.679 180.427 177.584 0.274 0.000 1.172 57 A CA 1.736 53.918 52.037 0.242 0.000 0.645 57 A CB -1.453 17.688 19.000 0.235 0.000 0.813 57 A HN 0.662 nan 8.150 nan 0.000 0.454 58 c N -2.220 116.458 118.600 0.130 0.000 2.464 58 c HA 0.049 4.579 4.570 -0.068 0.000 0.278 58 c C 2.610 176.729 174.090 0.048 0.000 1.375 58 c CA 0.806 57.212 56.329 0.127 0.000 1.761 58 c CB -0.953 41.647 42.510 0.150 0.000 1.944 58 c HN 0.496 nan 8.230 nan 0.000 0.509 59 V N -0.790 119.059 119.914 -0.109 0.000 2.871 59 V HA -0.113 3.966 4.120 -0.068 0.000 0.256 59 V C 1.601 177.616 176.094 -0.131 0.000 1.082 59 V CA 1.625 63.824 62.300 -0.168 0.000 1.105 59 V CB -0.461 31.186 31.823 -0.294 0.000 0.713 59 V HN 0.702 nan 8.190 nan 0.000 0.473 60 Y N -1.479 118.779 120.300 -0.070 0.000 2.510 60 Y HA 0.193 4.697 4.550 -0.077 0.000 0.273 60 Y C 1.270 176.928 175.900 -0.405 0.000 1.119 60 Y CA -0.298 57.637 58.100 -0.274 0.000 1.286 60 Y CB 0.206 38.405 38.460 -0.435 0.000 1.061 60 Y HN 0.405 nan 8.280 nan 0.000 0.542 61 H N -0.347 118.796 119.070 0.122 0.000 2.615 61 H HA 0.339 4.856 4.556 -0.064 0.000 0.346 61 H C -0.419 174.961 175.328 0.087 0.000 1.200 61 H CA -0.998 55.099 56.048 0.082 0.000 1.264 61 H CB 0.936 30.748 29.762 0.083 0.000 1.699 61 H HN -0.171 nan 8.280 nan 0.000 0.567 62 K N 1.266 121.809 120.400 0.238 0.000 2.143 62 K HA 0.365 4.644 4.320 -0.068 0.000 0.272 62 K C -0.820 175.996 176.600 0.360 0.000 1.001 62 K CA -0.438 55.945 56.287 0.160 0.000 0.915 62 K CB 1.056 33.530 32.500 -0.043 0.000 1.047 62 K HN 0.288 nan 8.250 nan 0.000 0.458 63 L N 3.360 124.769 121.223 0.310 0.000 2.307 63 L HA 0.372 4.671 4.340 -0.068 0.000 0.284 63 L C -0.174 177.023 176.870 0.546 0.000 1.023 63 L CA -1.000 54.076 54.840 0.393 0.000 0.810 63 L CB 0.642 42.826 42.059 0.207 0.000 1.231 63 L HN 0.507 nan 8.230 nan 0.000 0.423 64 F N 3.082 123.313 119.950 0.468 0.000 2.504 64 F HA 0.123 4.608 4.527 -0.069 0.000 0.369 64 F C 0.215 176.141 175.800 0.210 0.000 1.082 64 F CA -0.163 58.069 58.000 0.387 0.000 1.216 64 F CB 0.429 39.508 39.000 0.133 0.000 1.108 64 F HN 0.389 nan 8.300 nan 0.000 0.554 65 D N 5.293 125.280 120.400 -0.689 0.000 2.441 65 D HA 0.392 4.991 4.640 -0.068 0.000 0.231 65 D C 0.692 176.408 176.300 -0.972 0.000 1.073 65 D CA 0.028 53.653 54.000 -0.626 0.000 0.850 65 D CB 1.561 42.199 40.800 -0.271 0.000 1.062 65 D HN 0.663 nan 8.370 nan 0.000 0.524 66 A N 2.717 124.971 122.820 -0.944 0.000 1.908 66 A HA -0.180 4.100 4.320 -0.068 0.000 0.218 66 A C 1.962 179.261 177.584 -0.476 0.000 1.181 66 A CA 1.966 53.516 52.037 -0.812 0.000 0.627 66 A CB -0.596 17.767 19.000 -1.062 0.000 0.818 66 A HN 0.597 nan 8.150 nan 0.000 0.445 67 S N -0.943 114.555 115.700 -0.336 0.000 2.595 67 S HA -0.055 4.374 4.470 -0.068 0.000 0.235 67 S C 0.392 174.918 174.600 -0.123 0.000 0.974 67 S CA 1.190 59.284 58.200 -0.177 0.000 0.942 67 S CB -0.265 62.859 63.200 -0.126 0.000 0.766 67 S HN 0.454 nan 8.310 nan 0.000 0.536 68 D N 0.749 121.055 120.400 -0.157 0.000 2.431 68 D HA 0.292 4.891 4.640 -0.068 0.000 0.213 68 D C -0.408 175.879 176.300 -0.022 0.000 1.130 68 D CA 0.086 54.037 54.000 -0.082 0.000 0.834 68 D CB 0.938 41.683 40.800 -0.092 0.000 0.985 68 D HN 0.344 nan 8.370 nan 0.000 0.504 69 S N -0.206 115.496 115.700 0.003 0.000 2.707 69 S HA 0.301 4.730 4.470 -0.068 0.000 0.303 69 S C 0.761 175.456 174.600 0.157 0.000 1.132 69 S CA -0.527 57.738 58.200 0.109 0.000 1.046 69 S CB 0.993 64.303 63.200 0.183 0.000 1.004 69 S HN -0.001 nan 8.310 nan 0.000 0.483 70 S N 2.764 118.550 115.700 0.142 0.000 2.556 70 S HA 0.060 4.489 4.470 -0.068 0.000 0.216 70 S C 1.263 175.954 174.600 0.151 0.000 0.970 70 S CA 0.468 58.747 58.200 0.132 0.000 0.912 70 S CB -0.113 63.140 63.200 0.088 0.000 0.790 70 S HN 0.699 nan 8.310 nan 0.000 0.504 71 S N -0.280 115.530 115.700 0.184 0.000 2.503 71 S HA 0.191 4.621 4.470 -0.068 0.000 0.217 71 S C 0.370 175.111 174.600 0.234 0.000 0.999 71 S CA -0.594 57.710 58.200 0.173 0.000 0.914 71 S CB -0.963 62.326 63.200 0.149 0.000 0.782 71 S HN 0.595 nan 8.310 nan 0.000 0.520 72 Y N 4.342 124.753 120.300 0.186 0.000 2.804 72 Y HA 0.056 4.565 4.550 -0.069 0.000 0.338 72 Y C -0.016 175.995 175.900 0.185 0.000 1.252 72 Y CA 0.242 58.483 58.100 0.235 0.000 1.576 72 Y CB 0.212 38.834 38.460 0.269 0.000 1.223 72 Y HN 0.040 nan 8.280 nan 0.000 0.536 73 K N 6.614 126.822 120.400 -0.319 0.000 2.244 73 K HA 0.138 4.418 4.320 -0.068 0.000 0.260 73 K C -0.694 175.469 176.600 -0.729 0.000 0.951 73 K CA -0.828 55.223 56.287 -0.393 0.000 0.826 73 K CB 1.371 33.791 32.500 -0.134 0.000 1.108 73 K HN 0.734 nan 8.250 nan 0.000 0.433 74 H N 3.494 122.180 119.070 -0.641 0.000 2.722 74 H HA 0.065 4.580 4.556 -0.067 0.000 0.328 74 H C -0.356 174.875 175.328 -0.160 0.000 1.067 74 H CA 0.702 56.502 56.048 -0.414 0.000 1.447 74 H CB 0.978 30.675 29.762 -0.109 0.000 1.469 74 H HN 0.720 nan 8.280 nan 0.000 0.544 75 N N 2.693 120.976 118.700 -0.696 0.000 2.905 75 N HA 0.027 4.726 4.740 -0.068 0.000 0.237 75 N C 1.013 176.118 175.510 -0.675 0.000 1.017 75 N CA 1.015 53.739 53.050 -0.544 0.000 1.127 75 N CB 0.535 38.888 38.487 -0.223 0.000 1.608 75 N HN 0.878 nan 8.380 nan 0.000 0.522 76 G N 0.558 109.125 108.800 -0.388 0.000 2.176 76 G HA2 -0.185 3.735 3.960 -0.068 0.000 0.232 76 G HA3 -0.185 3.735 3.960 -0.068 0.000 0.232 76 G C -0.191 174.697 174.900 -0.021 0.000 0.986 76 G CA 0.509 45.493 45.100 -0.193 0.000 0.643 76 G HN 0.464 nan 8.290 nan 0.000 0.522 77 T N 1.886 116.437 114.554 -0.006 0.000 2.794 77 T HA 0.440 4.749 4.350 -0.068 0.000 0.296 77 T C 0.496 175.223 174.700 0.046 0.000 0.949 77 T CA -0.009 62.095 62.100 0.007 0.000 1.101 77 T CB 1.234 70.090 68.868 -0.020 0.000 0.905 77 T HN 0.404 nan 8.240 nan 0.000 0.516 78 E N 2.292 122.515 120.200 0.038 0.000 2.390 78 E HA 0.498 4.807 4.350 -0.068 0.000 0.261 78 E C -0.096 176.497 176.600 -0.011 0.000 1.076 78 E CA -0.352 56.070 56.400 0.036 0.000 0.905 78 E CB 0.544 30.257 29.700 0.022 0.000 0.984 78 E HN 0.497 nan 8.360 nan 0.000 0.427 79 L N -1.751 119.447 121.223 -0.041 0.000 2.540 79 L HA 0.670 4.969 4.340 -0.068 0.000 0.256 79 L C -0.862 175.942 176.870 -0.111 0.000 1.001 79 L CA -1.038 53.757 54.840 -0.075 0.000 0.843 79 L CB 2.307 44.315 42.059 -0.085 0.000 1.436 79 L HN 0.245 nan 8.230 nan 0.000 0.410 80 T N 2.335 116.817 114.554 -0.120 0.000 2.848 80 T HA 0.685 4.994 4.350 -0.068 0.000 0.285 80 T C -0.664 173.922 174.700 -0.189 0.000 0.995 80 T CA -0.376 61.633 62.100 -0.152 0.000 0.970 80 T CB 1.564 70.362 68.868 -0.116 0.000 0.976 80 T HN 0.455 nan 8.240 nan 0.000 0.441 81 L N 3.865 124.934 121.223 -0.256 0.000 2.343 81 L HA 0.576 4.875 4.340 -0.068 0.000 0.278 81 L C 0.039 176.654 176.870 -0.425 0.000 0.996 81 L CA -0.806 53.816 54.840 -0.362 0.000 0.831 81 L CB 1.627 43.450 42.059 -0.393 0.000 1.232 81 L HN 0.386 nan 8.230 nan 0.000 0.413 82 R N 3.155 123.388 120.500 -0.444 0.000 2.310 82 R HA 0.560 4.860 4.340 -0.068 0.000 0.324 82 R C -1.380 174.709 176.300 -0.351 0.000 0.955 82 R CA -0.581 55.352 56.100 -0.279 0.000 0.830 82 R CB 1.441 31.652 30.300 -0.148 0.000 1.154 82 R HN 0.356 nan 8.270 nan 0.000 0.458 83 Y N -0.243 120.073 120.300 0.027 0.000 2.567 83 Y HA 0.187 4.680 4.550 -0.096 0.000 0.333 83 Y C 1.560 177.476 175.900 0.027 0.000 1.106 83 Y CA -0.683 57.447 58.100 0.049 0.000 1.157 83 Y CB 1.748 40.264 38.460 0.094 0.000 1.277 83 Y HN 0.533 nan 8.280 nan 0.000 0.490 84 S N -0.284 115.541 115.700 0.208 0.000 2.387 84 S HA -0.135 4.295 4.470 -0.068 0.000 0.230 84 S C 0.683 175.323 174.600 0.066 0.000 1.035 84 S CA 1.797 60.056 58.200 0.099 0.000 1.014 84 S CB -0.524 62.726 63.200 0.084 0.000 0.836 84 S HN 0.756 nan 8.310 nan 0.000 0.466 85 T N -0.436 114.167 114.554 0.082 0.000 3.060 85 T HA 0.649 4.959 4.350 -0.068 0.000 0.367 85 T C -0.025 174.695 174.700 0.033 0.000 1.229 85 T CA -0.154 61.951 62.100 0.008 0.000 1.104 85 T CB 0.672 69.504 68.868 -0.061 0.000 1.083 85 T HN 0.652 nan 8.240 nan 0.000 0.524 86 G N 1.536 110.400 108.800 0.106 0.000 2.617 86 G HA2 0.347 4.267 3.960 -0.068 0.000 0.686 86 G HA3 0.347 4.267 3.960 -0.068 0.000 0.686 86 G C -0.516 174.604 174.900 0.367 0.000 1.214 86 G CA -0.346 44.878 45.100 0.207 0.000 0.796 86 G HN 1.618 nan 8.290 nan 0.000 0.654 87 T N -2.142 112.575 114.554 0.272 0.000 2.865 87 T HA 0.892 5.202 4.350 -0.068 0.000 0.294 87 T C -1.158 173.488 174.700 -0.090 0.000 1.119 87 T CA -0.045 62.122 62.100 0.113 0.000 1.007 87 T CB 2.316 71.185 68.868 0.001 0.000 1.225 87 T HN 2.046 nan 8.240 nan 0.000 0.515 88 V N 1.825 121.596 119.914 -0.238 0.000 3.000 88 V HA 0.732 4.811 4.120 -0.068 0.000 0.300 88 V C -1.083 174.785 176.094 -0.376 0.000 1.251 88 V CA -0.442 61.594 62.300 -0.440 0.000 0.972 88 V CB 2.572 33.884 31.823 -0.852 0.000 1.065 88 V HN 1.379 nan 8.190 nan 0.000 0.431 89 S N 2.849 118.345 115.700 -0.341 0.000 2.536 89 S HA 1.002 5.432 4.470 -0.068 0.000 0.287 89 S C -0.188 174.272 174.600 -0.232 0.000 1.101 89 S CA 0.055 58.109 58.200 -0.242 0.000 0.950 89 S CB 2.185 65.289 63.200 -0.159 0.000 1.056 89 S HN 1.480 nan 8.310 nan 0.000 0.481 90 G N 0.996 109.683 108.800 -0.188 0.000 2.894 90 G HA2 0.735 4.654 3.960 -0.068 0.000 0.164 90 G HA3 0.735 4.654 3.960 -0.068 0.000 0.164 90 G C -1.470 173.397 174.900 -0.056 0.000 1.180 90 G CA -0.352 44.650 45.100 -0.164 0.000 0.997 90 G HN 1.392 nan 8.290 nan 0.000 0.572 91 F N -0.941 118.945 119.950 -0.107 0.000 2.678 91 F HA 0.781 5.270 4.527 -0.064 0.000 0.308 91 F C -1.327 174.374 175.800 -0.165 0.000 1.118 91 F CA -1.528 56.409 58.000 -0.106 0.000 0.959 91 F CB 0.945 39.908 39.000 -0.062 0.000 1.305 91 F HN 0.448 nan 8.300 nan 0.000 0.443 92 L N 2.387 123.636 121.223 0.043 0.000 2.371 92 L HA 0.637 4.936 4.340 -0.068 0.000 0.272 92 L C -0.017 176.814 176.870 -0.065 0.000 1.124 92 L CA -0.277 54.487 54.840 -0.127 0.000 0.816 92 L CB 1.545 43.551 42.059 -0.088 0.000 1.129 92 L HN 0.817 nan 8.230 nan 0.000 0.448 93 S N 1.407 116.935 115.700 -0.288 0.000 2.546 93 S HA 0.338 4.768 4.470 -0.068 0.000 0.274 93 S C -1.124 173.439 174.600 -0.062 0.000 1.121 93 S CA -0.611 57.518 58.200 -0.118 0.000 0.887 93 S CB 2.263 65.385 63.200 -0.129 0.000 1.094 93 S HN 0.567 nan 8.310 nan 0.000 0.474 94 Q N 1.857 121.665 119.800 0.014 0.000 2.293 94 Q HA 0.548 4.847 4.340 -0.068 0.000 0.261 94 Q C -1.593 174.540 176.000 0.220 0.000 0.960 94 Q CA -0.364 55.505 55.803 0.112 0.000 0.882 94 Q CB 1.043 29.779 28.738 -0.004 0.000 1.275 94 Q HN 0.609 nan 8.270 nan 0.000 0.445 95 D N 2.769 123.315 120.400 0.244 0.000 2.626 95 D HA 0.388 4.987 4.640 -0.068 0.000 0.278 95 D C -0.970 175.348 176.300 0.030 0.000 1.211 95 D CA -0.601 53.499 54.000 0.167 0.000 0.903 95 D CB 1.591 42.561 40.800 0.282 0.000 1.408 95 D HN 0.620 nan 8.370 nan 0.000 0.454 96 I N 1.840 122.435 120.570 0.041 0.000 2.471 96 I HA 0.226 4.355 4.170 -0.068 0.000 0.286 96 I C 0.014 176.099 176.117 -0.053 0.000 1.079 96 I CA 0.053 61.357 61.300 0.005 0.000 1.398 96 I CB 0.463 38.486 38.000 0.037 0.000 1.403 96 I HN 0.166 nan 8.210 nan 0.000 0.530 97 I N 5.326 125.850 120.570 -0.077 0.000 2.608 97 I HA 0.369 4.499 4.170 -0.068 0.000 0.295 97 I C -0.103 175.986 176.117 -0.046 0.000 1.049 97 I CA -0.516 60.720 61.300 -0.106 0.000 1.063 97 I CB 2.446 40.330 38.000 -0.193 0.000 1.248 97 I HN 0.495 nan 8.210 nan 0.000 0.424 98 T N 2.765 117.306 114.554 -0.021 0.000 2.876 98 T HA 0.765 5.075 4.350 -0.068 0.000 0.289 98 T C -1.034 173.684 174.700 0.030 0.000 1.014 98 T CA -0.621 61.482 62.100 0.005 0.000 0.986 98 T CB 1.906 70.783 68.868 0.016 0.000 1.021 98 T HN 0.239 nan 8.240 nan 0.000 0.458 99 V N 3.294 123.229 119.914 0.035 0.000 2.482 99 V HA 0.738 4.817 4.120 -0.068 0.000 0.295 99 V C 1.243 177.347 176.094 0.018 0.000 1.026 99 V CA 0.220 62.553 62.300 0.055 0.000 0.856 99 V CB 0.440 32.303 31.823 0.067 0.000 1.001 99 V HN 1.615 nan 8.190 nan 0.000 0.424 100 G N 4.786 113.594 108.800 0.014 0.000 2.574 100 G HA2 -0.172 3.747 3.960 -0.068 0.000 0.286 100 G HA3 -0.172 3.747 3.960 -0.068 0.000 0.286 100 G C 1.033 175.940 174.900 0.011 0.000 1.212 100 G CA 0.626 45.727 45.100 0.002 0.000 0.979 100 G HN 1.442 nan 8.290 nan 0.000 0.557 101 G N -0.251 108.553 108.800 0.007 0.000 2.430 101 G HA2 0.350 4.269 3.960 -0.068 0.000 0.216 101 G HA3 0.350 4.269 3.960 -0.068 0.000 0.216 101 G C 1.031 175.934 174.900 0.005 0.000 1.146 101 G CA 0.821 45.926 45.100 0.008 0.000 0.793 101 G HN 0.813 nan 8.290 nan 0.000 0.537 102 I N 1.450 122.020 120.570 0.000 0.000 2.752 102 I HA 0.138 4.268 4.170 -0.068 0.000 0.287 102 I C 0.047 176.162 176.117 -0.004 0.000 1.188 102 I CA 0.564 61.860 61.300 -0.007 0.000 1.427 102 I CB 1.200 39.191 38.000 -0.016 0.000 1.365 102 I HN -0.134 nan 8.210 nan 0.000 0.585 103 T N 5.899 120.448 114.554 -0.008 0.000 2.824 103 T HA 0.574 4.884 4.350 -0.068 0.000 0.282 103 T C -0.967 173.724 174.700 -0.015 0.000 0.993 103 T CA -0.433 61.662 62.100 -0.007 0.000 0.967 103 T CB 1.679 70.547 68.868 0.001 0.000 0.960 103 T HN 0.305 nan 8.240 nan 0.000 0.441 104 V N 3.111 123.013 119.914 -0.020 0.000 2.888 104 V HA 0.509 4.589 4.120 -0.068 0.000 0.309 104 V C -0.442 175.640 176.094 -0.021 0.000 1.114 104 V CA -0.632 61.654 62.300 -0.023 0.000 0.940 104 V CB 2.652 34.457 31.823 -0.031 0.000 1.021 104 V HN 0.956 nan 8.190 nan 0.000 0.426 105 T N 5.121 119.669 114.554 -0.010 0.000 2.738 105 T HA 0.376 4.685 4.350 -0.068 0.000 0.293 105 T C -0.432 174.269 174.700 0.002 0.000 0.913 105 T CA 0.272 62.372 62.100 0.000 0.000 1.103 105 T CB 0.591 69.464 68.868 0.008 0.000 0.880 105 T HN 0.639 nan 8.240 nan 0.000 0.526 106 Q N 3.401 123.203 119.800 0.005 0.000 2.337 106 Q HA 0.462 4.761 4.340 -0.068 0.000 0.270 106 Q C -0.778 175.291 176.000 0.114 0.000 1.043 106 Q CA -0.671 55.148 55.803 0.027 0.000 0.794 106 Q CB 1.158 29.882 28.738 -0.024 0.000 1.281 106 Q HN 0.501 nan 8.270 nan 0.000 0.446 107 M N 4.646 124.309 119.600 0.104 0.000 2.211 107 M HA 0.414 4.853 4.480 -0.068 0.000 0.356 107 M C -0.839 175.569 176.300 0.180 0.000 1.216 107 M CA -0.174 55.198 55.300 0.120 0.000 1.134 107 M CB -0.022 32.600 32.600 0.036 0.000 1.564 107 M HN 0.724 nan 8.290 nan 0.000 0.463 108 F N -0.153 119.744 119.950 -0.087 0.000 2.688 108 F HA 0.714 5.199 4.527 -0.071 0.000 0.308 108 F C -0.554 175.172 175.800 -0.124 0.000 1.117 108 F CA -1.375 56.558 58.000 -0.111 0.000 0.976 108 F CB 0.696 39.581 39.000 -0.191 0.000 1.291 108 F HN 0.545 nan 8.300 nan 0.000 0.439 109 G N 1.678 110.322 108.800 -0.261 0.000 2.333 109 G HA2 0.393 4.312 3.960 -0.068 0.000 0.290 109 G HA3 0.393 4.312 3.960 -0.068 0.000 0.290 109 G C -1.026 173.588 174.900 -0.477 0.000 1.150 109 G CA -0.527 44.355 45.100 -0.364 0.000 0.895 109 G HN 0.776 nan 8.290 nan 0.000 0.444 110 E N 1.996 121.706 120.200 -0.817 0.000 1.996 110 E HA 0.191 4.500 4.350 -0.068 0.000 0.280 110 E C -0.092 176.193 176.600 -0.526 0.000 1.092 110 E CA -0.279 55.700 56.400 -0.703 0.000 0.862 110 E CB 1.169 30.211 29.700 -1.097 0.000 1.066 110 E HN 0.189 nan 8.360 nan 0.000 0.396 111 V N 3.232 123.025 119.914 -0.200 0.000 2.583 111 V HA 0.063 4.142 4.120 -0.068 0.000 0.287 111 V C 1.306 177.309 176.094 -0.151 0.000 1.051 111 V CA 0.507 62.679 62.300 -0.212 0.000 1.010 111 V CB 1.399 33.063 31.823 -0.264 0.000 0.988 111 V HN 0.849 nan 8.190 nan 0.000 0.478 112 T N -0.089 114.360 114.554 -0.175 0.000 2.993 112 T HA 0.203 4.512 4.350 -0.068 0.000 0.260 112 T C 0.204 174.762 174.700 -0.235 0.000 0.939 112 T CA -0.238 61.812 62.100 -0.084 0.000 0.886 112 T CB 0.264 69.169 68.868 0.061 0.000 1.209 112 T HN 0.689 nan 8.240 nan 0.000 0.518 113 E N 1.421 121.382 120.200 -0.400 0.000 2.165 113 E HA 0.608 4.917 4.350 -0.068 0.000 0.266 113 E C -1.379 174.778 176.600 -0.739 0.000 0.889 113 E CA -0.820 55.094 56.400 -0.810 0.000 0.756 113 E CB 2.171 31.537 29.700 -0.557 0.000 1.131 113 E HN 0.266 nan 8.360 nan 0.000 0.411 114 M N 4.224 123.290 119.600 -0.890 0.000 2.060 114 M HA 0.256 4.695 4.480 -0.068 0.000 0.275 114 M C -2.694 173.439 176.300 -0.278 0.000 0.919 114 M CA -2.113 52.862 55.300 -0.541 0.000 0.970 114 M CB 2.193 34.547 32.600 -0.410 0.000 1.670 114 M HN 0.283 nan 8.290 nan 0.000 0.440 115 P HA 0.092 nan 4.420 nan 0.000 0.268 115 P C 0.098 177.517 177.300 0.198 0.000 1.204 115 P CA 0.203 63.356 63.100 0.088 0.000 0.768 115 P CB 0.934 32.701 31.700 0.112 0.000 0.842 116 A N 4.727 127.652 122.820 0.175 0.000 1.883 116 A HA -0.117 4.162 4.320 -0.068 0.000 0.217 116 A C 1.265 178.931 177.584 0.137 0.000 1.186 116 A CA 1.247 53.385 52.037 0.169 0.000 0.624 116 A CB -0.938 18.140 19.000 0.131 0.000 0.822 116 A HN 0.571 nan 8.150 nan 0.000 0.444 117 L N 0.333 121.610 121.223 0.090 0.000 2.264 117 L HA 0.308 4.608 4.340 -0.068 0.000 0.289 117 L C -1.704 175.169 176.870 0.004 0.000 1.044 117 L CA -1.533 53.316 54.840 0.015 0.000 0.807 117 L CB 1.737 43.787 42.059 -0.014 0.000 1.192 117 L HN 0.171 nan 8.230 nan 0.000 0.425 118 P HA 0.118 nan 4.420 nan 0.000 0.268 118 P C 0.871 177.961 177.300 -0.350 0.000 1.329 118 P CA 0.160 63.086 63.100 -0.290 0.000 0.899 118 P CB 0.223 31.678 31.700 -0.408 0.000 1.378 119 F N 0.447 120.383 119.950 -0.023 0.000 2.512 119 F HA 0.135 4.650 4.527 -0.019 0.000 0.296 119 F C 2.453 178.273 175.800 0.033 0.000 1.110 119 F CA 0.636 58.598 58.000 -0.062 0.000 1.446 119 F CB -0.638 38.312 39.000 -0.082 0.000 1.092 119 F HN -0.131 nan 8.300 nan 0.000 0.554 120 M N -0.158 119.575 119.600 0.222 0.000 2.549 120 M HA -0.095 4.345 4.480 -0.068 0.000 0.260 120 M C 0.693 177.065 176.300 0.121 0.000 1.076 120 M CA 1.808 57.272 55.300 0.275 0.000 1.090 120 M CB -0.367 32.381 32.600 0.246 0.000 1.418 120 M HN 0.247 nan 8.290 nan 0.000 0.486 121 L N 0.599 121.824 121.223 0.003 0.000 2.585 121 L HA 0.395 4.694 4.340 -0.068 0.000 0.226 121 L C 1.009 177.767 176.870 -0.187 0.000 1.113 121 L CA -0.523 54.268 54.840 -0.082 0.000 0.876 121 L CB -0.297 41.719 42.059 -0.071 0.000 1.072 121 L HN 0.282 nan 8.230 nan 0.000 0.468 122 A N 0.503 123.166 122.820 -0.263 0.000 2.404 122 A HA 0.148 4.427 4.320 -0.068 0.000 0.273 122 A C 1.087 178.362 177.584 -0.514 0.000 1.144 122 A CA -0.283 51.326 52.037 -0.714 0.000 0.806 122 A CB 0.333 18.592 19.000 -1.235 0.000 1.080 122 A HN 0.127 nan 8.150 nan 0.000 0.509 123 E N 1.785 121.638 120.200 -0.577 0.000 2.208 123 E HA -0.055 4.255 4.350 -0.068 0.000 0.193 123 E C 0.319 176.519 176.600 -0.666 0.000 0.988 123 E CA 0.622 56.667 56.400 -0.592 0.000 0.828 123 E CB -0.246 29.068 29.700 -0.643 0.000 0.763 123 E HN 0.775 nan 8.360 nan 0.000 0.478 124 F N 0.231 119.858 119.950 -0.539 0.000 2.380 124 F HA 0.286 4.759 4.527 -0.089 0.000 0.325 124 F C 0.997 176.719 175.800 -0.129 0.000 1.136 124 F CA -0.763 56.990 58.000 -0.411 0.000 1.171 124 F CB 0.641 39.493 39.000 -0.247 0.000 1.230 124 F HN -0.324 nan 8.300 nan 0.000 0.554 125 D N 0.603 121.050 120.400 0.077 0.000 2.324 125 D HA 0.213 4.812 4.640 -0.068 0.000 0.212 125 D C 0.814 177.047 176.300 -0.111 0.000 0.984 125 D CA 0.842 54.854 54.000 0.021 0.000 0.885 125 D CB 0.623 41.552 40.800 0.216 0.000 0.996 125 D HN 0.735 nan 8.370 nan 0.000 0.505 126 G N 0.174 108.893 108.800 -0.135 0.000 2.866 126 G HA2 0.527 4.446 3.960 -0.068 0.000 0.289 126 G HA3 0.527 4.446 3.960 -0.068 0.000 0.289 126 G C -1.592 172.905 174.900 -0.672 0.000 1.396 126 G CA -0.448 44.220 45.100 -0.720 0.000 0.848 126 G HN 0.071 nan 8.290 nan 0.000 0.515 127 V N -1.602 117.704 119.914 -1.013 0.000 3.114 127 V HA 0.857 4.936 4.120 -0.068 0.000 0.308 127 V C -1.548 174.215 176.094 -0.553 0.000 1.168 127 V CA -0.718 61.189 62.300 -0.655 0.000 1.015 127 V CB 1.936 33.581 31.823 -0.297 0.000 1.050 127 V HN 0.874 nan 8.190 nan 0.000 0.433 128 V N 3.845 123.494 119.914 -0.442 0.000 2.569 128 V HA 0.763 4.843 4.120 -0.068 0.000 0.301 128 V C 0.636 176.661 176.094 -0.115 0.000 1.044 128 V CA 0.133 62.256 62.300 -0.294 0.000 0.874 128 V CB 1.602 33.161 31.823 -0.439 0.000 1.002 128 V HN 1.296 nan 8.190 nan 0.000 0.424 129 G N 4.072 112.870 108.800 -0.002 0.000 2.353 129 G HA2 0.512 4.431 3.960 -0.068 0.000 0.284 129 G HA3 0.512 4.431 3.960 -0.068 0.000 0.284 129 G C 0.228 175.153 174.900 0.041 0.000 1.172 129 G CA -0.401 44.739 45.100 0.068 0.000 0.854 129 G HN 0.509 nan 8.290 nan 0.000 0.485 130 M N 2.325 121.940 119.600 0.024 0.000 2.405 130 M HA 0.228 4.667 4.480 -0.068 0.000 0.292 130 M C 1.161 177.542 176.300 0.135 0.000 1.111 130 M CA -0.760 54.482 55.300 -0.097 0.000 0.979 130 M CB 0.428 32.841 32.600 -0.311 0.000 1.426 130 M HN 0.560 nan 8.290 nan 0.000 0.509 131 G N -0.486 108.453 108.800 0.233 0.000 2.532 131 G HA2 0.539 4.458 3.960 -0.068 0.000 0.291 131 G HA3 0.539 4.458 3.960 -0.068 0.000 0.291 131 G C -0.610 174.373 174.900 0.138 0.000 1.349 131 G CA -0.508 44.807 45.100 0.359 0.000 1.038 131 G HN 0.106 nan 8.290 nan 0.000 0.518 132 F N -1.024 118.955 119.950 0.049 0.000 2.399 132 F HA 0.307 4.792 4.527 -0.070 0.000 0.313 132 F C 1.710 177.524 175.800 0.022 0.000 1.202 132 F CA -0.490 57.509 58.000 -0.002 0.000 1.192 132 F CB 1.018 39.950 39.000 -0.113 0.000 1.256 132 F HN 0.203 nan 8.300 nan 0.000 0.558 133 I N 0.437 121.143 120.570 0.227 0.000 3.001 133 I HA -0.132 3.998 4.170 -0.068 0.000 0.268 133 I C 1.306 177.484 176.117 0.102 0.000 1.267 133 I CA 0.907 62.284 61.300 0.129 0.000 1.472 133 I CB -0.129 37.929 38.000 0.096 0.000 1.089 133 I HN 0.677 nan 8.210 nan 0.000 0.468 134 E N 0.208 120.478 120.200 0.116 0.000 2.358 134 E HA -0.123 4.186 4.350 -0.068 0.000 0.195 134 E C 1.437 178.060 176.600 0.038 0.000 1.010 134 E CA 0.608 57.036 56.400 0.045 0.000 0.856 134 E CB 0.205 29.898 29.700 -0.012 0.000 0.795 134 E HN 0.433 nan 8.360 nan 0.000 0.504 135 Q N -0.612 119.233 119.800 0.075 0.000 2.219 135 Q HA 0.300 4.600 4.340 -0.068 0.000 0.209 135 Q C -0.309 175.720 176.000 0.049 0.000 0.854 135 Q CA -0.036 55.803 55.803 0.060 0.000 0.960 135 Q CB 1.284 30.080 28.738 0.097 0.000 1.116 135 Q HN 0.087 nan 8.270 nan 0.000 0.500 136 A N 1.241 124.093 122.820 0.052 0.000 2.289 136 A HA 0.451 4.731 4.320 -0.068 0.000 0.298 136 A C -0.145 177.446 177.584 0.012 0.000 1.208 136 A CA -0.486 51.575 52.037 0.041 0.000 0.845 136 A CB 0.135 19.168 19.000 0.055 0.000 1.125 136 A HN 0.127 nan 8.150 nan 0.000 0.517 137 I N 2.372 122.937 120.570 -0.008 0.000 2.517 137 I HA 0.383 4.512 4.170 -0.068 0.000 0.285 137 I C 1.404 177.510 176.117 -0.018 0.000 1.106 137 I CA 1.859 63.143 61.300 -0.027 0.000 1.402 137 I CB 0.706 38.671 38.000 -0.059 0.000 1.399 137 I HN 1.046 nan 8.210 nan 0.000 0.535 138 G N 5.070 113.859 108.800 -0.018 0.000 2.157 138 G HA2 -0.282 3.637 3.960 -0.068 0.000 0.239 138 G HA3 -0.282 3.637 3.960 -0.068 0.000 0.239 138 G C 0.873 175.770 174.900 -0.005 0.000 0.982 138 G CA -0.016 45.075 45.100 -0.015 0.000 0.650 138 G HN 0.620 nan 8.290 nan 0.000 0.527 139 R N -1.534 118.967 120.500 0.002 0.000 3.502 139 R HA -0.178 4.121 4.340 -0.068 0.000 0.266 139 R C 0.609 176.920 176.300 0.017 0.000 1.077 139 R CA 1.017 57.124 56.100 0.012 0.000 0.718 139 R CB -1.909 28.396 30.300 0.009 0.000 1.120 139 R HN 0.625 nan 8.270 nan 0.000 0.457 140 V N 1.292 121.217 119.914 0.018 0.000 2.614 140 V HA 0.021 4.101 4.120 -0.068 0.000 0.291 140 V C 1.186 177.301 176.094 0.034 0.000 1.049 140 V CA 0.242 62.555 62.300 0.021 0.000 1.038 140 V CB 1.697 33.532 31.823 0.020 0.000 0.980 140 V HN 0.205 nan 8.190 nan 0.000 0.481 141 T N 8.603 123.176 114.554 0.032 0.000 2.831 141 T HA 0.112 4.421 4.350 -0.068 0.000 0.291 141 T C -2.133 172.595 174.700 0.047 0.000 0.981 141 T CA -0.340 61.783 62.100 0.038 0.000 1.174 141 T CB 0.342 69.226 68.868 0.027 0.000 0.929 141 T HN 0.540 nan 8.240 nan 0.000 0.532 142 P HA 0.244 nan 4.420 nan 0.000 0.274 142 P C 1.175 178.514 177.300 0.066 0.000 1.256 142 P CA -0.608 62.533 63.100 0.069 0.000 0.795 142 P CB 0.840 32.590 31.700 0.084 0.000 1.038 143 I N -0.278 120.334 120.570 0.069 0.000 2.252 143 I HA -0.227 3.902 4.170 -0.068 0.000 0.245 143 I C 1.906 178.072 176.117 0.082 0.000 1.102 143 I CA 1.364 62.698 61.300 0.056 0.000 1.385 143 I CB -0.185 37.843 38.000 0.045 0.000 1.064 143 I HN 0.145 nan 8.210 nan 0.000 0.414 144 F N 1.977 121.899 119.950 -0.048 0.000 2.186 144 F HA -0.223 4.264 4.527 -0.067 0.000 0.299 144 F C 1.873 177.676 175.800 0.005 0.000 1.090 144 F CA 1.836 59.814 58.000 -0.038 0.000 1.307 144 F CB -0.297 38.664 39.000 -0.065 0.000 1.019 144 F HN 0.157 nan 8.300 nan 0.000 0.489 145 D N -0.214 120.251 120.400 0.108 0.000 2.104 145 D HA -0.204 4.395 4.640 -0.068 0.000 0.194 145 D C 1.919 178.190 176.300 -0.048 0.000 0.994 145 D CA 1.293 55.309 54.000 0.027 0.000 0.830 145 D CB -0.552 40.280 40.800 0.054 0.000 0.959 145 D HN 0.128 nan 8.370 nan 0.000 0.452 146 N N 0.170 118.852 118.700 -0.031 0.000 2.192 146 N HA -0.104 4.596 4.740 -0.068 0.000 0.188 146 N C 1.691 177.145 175.510 -0.094 0.000 1.013 146 N CA 0.633 53.656 53.050 -0.045 0.000 0.863 146 N CB -0.102 38.374 38.487 -0.019 0.000 0.990 146 N HN 0.339 nan 8.380 nan 0.000 0.430 147 I N -0.416 120.050 120.570 -0.173 0.000 2.716 147 I HA -0.051 4.079 4.170 -0.068 0.000 0.259 147 I C 1.668 177.626 176.117 -0.266 0.000 1.172 147 I CA 0.462 61.624 61.300 -0.229 0.000 1.478 147 I CB -0.072 37.741 38.000 -0.312 0.000 1.104 147 I HN -0.002 nan 8.210 nan 0.000 0.439 148 I N 0.570 120.952 120.570 -0.314 0.000 2.439 148 I HA -0.179 3.950 4.170 -0.068 0.000 0.251 148 I C 2.319 178.369 176.117 -0.112 0.000 1.139 148 I CA 1.019 62.186 61.300 -0.222 0.000 1.438 148 I CB -0.213 37.684 38.000 -0.171 0.000 1.085 148 I HN 0.087 nan 8.210 nan 0.000 0.427 149 S N 0.196 115.843 115.700 -0.089 0.000 2.507 149 S HA -0.120 4.309 4.470 -0.068 0.000 0.235 149 S C 1.828 176.399 174.600 -0.049 0.000 0.988 149 S CA 0.810 58.980 58.200 -0.051 0.000 0.944 149 S CB -0.154 63.023 63.200 -0.037 0.000 0.762 149 S HN 0.495 nan 8.310 nan 0.000 0.526 150 Q N 0.274 120.034 119.800 -0.065 0.000 2.212 150 Q HA 0.131 4.431 4.340 -0.068 0.000 0.199 150 Q C 1.191 177.164 176.000 -0.045 0.000 0.950 150 Q CA 0.430 56.203 55.803 -0.051 0.000 0.863 150 Q CB -0.053 28.650 28.738 -0.059 0.000 0.944 150 Q HN 0.584 nan 8.270 nan 0.000 0.465 151 G N 1.451 110.218 108.800 -0.054 0.000 2.333 151 G HA2 -0.222 3.698 3.960 -0.068 0.000 0.296 151 G HA3 -0.222 3.698 3.960 -0.068 0.000 0.296 151 G C 0.532 175.412 174.900 -0.034 0.000 1.059 151 G CA 0.457 45.533 45.100 -0.040 0.000 1.050 151 G HN 0.373 nan 8.290 nan 0.000 0.508 152 V N -3.050 116.838 119.914 -0.043 0.000 3.484 152 V HA 0.488 4.567 4.120 -0.068 0.000 0.252 152 V C 1.501 177.582 176.094 -0.023 0.000 1.282 152 V CA 0.238 62.520 62.300 -0.030 0.000 1.104 152 V CB -0.150 31.653 31.823 -0.032 0.000 0.868 152 V HN 0.380 nan 8.190 nan 0.000 0.457 153 L N 2.594 123.795 121.223 -0.035 0.000 2.490 153 L HA 0.191 4.490 4.340 -0.068 0.000 0.274 153 L C 1.864 178.739 176.870 0.008 0.000 1.201 153 L CA 0.359 55.193 54.840 -0.009 0.000 0.869 153 L CB 0.587 42.636 42.059 -0.017 0.000 1.123 153 L HN 0.339 nan 8.230 nan 0.000 0.484 154 K N 2.418 122.832 120.400 0.024 0.000 2.365 154 K HA 0.025 4.305 4.320 -0.068 0.000 0.199 154 K C -0.109 176.509 176.600 0.030 0.000 1.045 154 K CA 0.966 57.267 56.287 0.024 0.000 0.962 154 K CB 0.421 32.937 32.500 0.027 0.000 0.759 154 K HN 0.701 nan 8.250 nan 0.000 0.469 155 E N 0.179 120.407 120.200 0.047 0.000 2.390 155 E HA 0.139 4.448 4.350 -0.068 0.000 0.277 155 E C -1.699 174.959 176.600 0.097 0.000 0.939 155 E CA -0.740 55.693 56.400 0.054 0.000 0.769 155 E CB 1.738 31.466 29.700 0.047 0.000 1.251 155 E HN -0.009 nan 8.360 nan 0.000 0.450 156 D N 2.079 122.543 120.400 0.107 0.000 2.713 156 D HA 0.164 4.764 4.640 -0.068 0.000 0.229 156 D C -0.778 175.708 176.300 0.310 0.000 1.136 156 D CA 0.322 54.444 54.000 0.202 0.000 1.010 156 D CB 0.217 41.109 40.800 0.153 0.000 1.084 156 D HN 0.213 nan 8.370 nan 0.000 0.495 157 V N -1.179 118.936 119.914 0.334 0.000 3.147 157 V HA 0.860 4.940 4.120 -0.068 0.000 0.306 157 V C -1.416 174.837 176.094 0.264 0.000 1.209 157 V CA -1.163 61.223 62.300 0.144 0.000 1.023 157 V CB 2.184 33.984 31.823 -0.039 0.000 1.059 157 V HN 0.029 nan 8.190 nan 0.000 0.435 158 F N 0.426 120.357 119.950 -0.032 0.000 2.591 158 F HA 0.945 5.431 4.527 -0.068 0.000 0.309 158 F C -0.470 175.300 175.800 -0.049 0.000 1.098 158 F CA -0.780 57.161 58.000 -0.097 0.000 0.937 158 F CB 1.671 40.469 39.000 -0.336 0.000 1.250 158 F HN 0.528 nan 8.300 nan 0.000 0.447 159 S N 1.935 117.693 115.700 0.096 0.000 2.526 159 S HA 0.697 5.126 4.470 -0.068 0.000 0.293 159 S C -1.490 173.057 174.600 -0.087 0.000 1.092 159 S CA -0.519 57.725 58.200 0.073 0.000 0.980 159 S CB 1.356 64.709 63.200 0.255 0.000 1.048 159 S HN 0.492 nan 8.310 nan 0.000 0.483 160 F N 2.409 122.169 119.950 -0.318 0.000 2.436 160 F HA 0.479 4.965 4.527 -0.068 0.000 0.340 160 F C -0.360 174.992 175.800 -0.746 0.000 1.113 160 F CA -0.675 57.063 58.000 -0.436 0.000 1.022 160 F CB 1.057 39.793 39.000 -0.439 0.000 1.128 160 F HN 0.602 nan 8.300 nan 0.000 0.466 161 Y N 4.275 124.314 120.300 -0.434 0.000 2.364 161 Y HA 0.524 5.035 4.550 -0.065 0.000 0.340 161 Y C -1.956 173.949 175.900 0.010 0.000 0.975 161 Y CA -1.308 56.617 58.100 -0.291 0.000 1.089 161 Y CB 0.785 39.156 38.460 -0.148 0.000 1.192 161 Y HN 0.426 nan 8.280 nan 0.000 0.454 162 Y N 5.553 125.400 120.300 -0.755 0.000 2.363 162 Y HA 0.279 4.787 4.550 -0.069 0.000 0.325 162 Y C 0.068 175.559 175.900 -0.682 0.000 0.984 162 Y CA -1.585 56.061 58.100 -0.758 0.000 1.248 162 Y CB 0.812 38.799 38.460 -0.788 0.000 1.116 162 Y HN 0.689 nan 8.280 nan 0.000 0.470 163 N N 2.436 120.880 118.700 -0.426 0.000 2.354 163 N HA 0.227 4.926 4.740 -0.068 0.000 0.246 163 N C -0.009 175.580 175.510 0.132 0.000 1.285 163 N CA -0.157 52.863 53.050 -0.049 0.000 0.925 163 N CB 0.809 39.362 38.487 0.110 0.000 1.174 163 N HN 0.582 nan 8.380 nan 0.000 0.478 164 R N 0.536 121.076 120.500 0.066 0.000 2.528 164 R HA 0.070 4.369 4.340 -0.068 0.000 0.271 164 R C 0.899 177.226 176.300 0.045 0.000 1.056 164 R CA -0.678 55.424 56.100 0.004 0.000 1.117 164 R CB 0.512 30.724 30.300 -0.147 0.000 1.085 164 R HN 0.630 nan 8.270 nan 0.000 0.530 165 D N 0.658 121.073 120.400 0.024 0.000 2.605 165 D HA -0.208 4.391 4.640 -0.068 0.000 0.219 165 D C 0.261 176.571 176.300 0.016 0.000 1.132 165 D CA 2.242 56.242 54.000 0.001 0.000 0.968 165 D CB 0.124 40.910 40.800 -0.023 0.000 1.330 165 D HN 0.540 nan 8.370 nan 0.000 0.512 172 L N 5.406 126.713 121.223 0.140 0.000 2.331 172 L HA 0.724 5.023 4.340 -0.068 0.000 0.278 172 L C 1.389 178.362 176.870 0.171 0.000 1.106 172 L CA 0.869 55.801 54.840 0.153 0.000 0.824 172 L CB 0.983 43.148 42.059 0.176 0.000 1.142 172 L HN 0.814 nan 8.230 nan 0.000 0.443 173 G N 2.687 111.562 108.800 0.124 0.000 2.572 173 G HA2 0.444 4.363 3.960 -0.068 0.000 0.216 173 G HA3 0.444 4.363 3.960 -0.068 0.000 0.216 173 G C 0.501 175.488 174.900 0.145 0.000 1.133 173 G CA 0.615 45.781 45.100 0.110 0.000 0.791 173 G HN 1.133 nan 8.290 nan 0.000 0.538 174 G N -1.672 107.228 108.800 0.167 0.000 2.337 174 G HA2 0.451 4.371 3.960 -0.068 0.000 0.298 174 G HA3 0.451 4.371 3.960 -0.068 0.000 0.298 174 G C -1.877 173.150 174.900 0.211 0.000 1.335 174 G CA -0.192 45.010 45.100 0.170 0.000 0.875 174 G HN 0.573 nan 8.290 nan 0.000 0.579 175 Q N -0.753 119.159 119.800 0.188 0.000 2.443 175 Q HA 0.491 4.790 4.340 -0.068 0.000 0.258 175 Q C -1.992 173.945 176.000 -0.105 0.000 0.967 175 Q CA -0.843 55.001 55.803 0.068 0.000 0.951 175 Q CB 2.088 30.906 28.738 0.133 0.000 1.459 175 Q HN 1.232 nan 8.270 nan 0.000 0.415 176 I N 3.588 123.980 120.570 -0.298 0.000 2.354 176 I HA 0.571 4.700 4.170 -0.068 0.000 0.292 176 I C -1.297 174.657 176.117 -0.271 0.000 0.989 176 I CA -0.764 60.215 61.300 -0.536 0.000 1.188 176 I CB 1.372 38.727 38.000 -1.075 0.000 1.342 176 I HN 0.432 nan 8.210 nan 0.000 0.457 177 V N 7.845 127.686 119.914 -0.123 0.000 2.439 177 V HA 0.370 4.449 4.120 -0.068 0.000 0.282 177 V C 0.126 176.247 176.094 0.044 0.000 1.039 177 V CA -0.580 61.721 62.300 0.003 0.000 0.913 177 V CB 1.325 33.217 31.823 0.116 0.000 0.983 177 V HN 0.588 nan 8.190 nan 0.000 0.460 178 L N 4.277 125.543 121.223 0.072 0.000 2.282 178 L HA 0.730 5.030 4.340 -0.068 0.000 0.288 178 L C 1.148 178.131 176.870 0.188 0.000 1.033 178 L CA 0.155 55.118 54.840 0.205 0.000 0.807 178 L CB 1.225 43.386 42.059 0.170 0.000 1.209 178 L HN 0.938 nan 8.230 nan 0.000 0.423 179 G N 2.007 110.958 108.800 0.251 0.000 2.194 179 G HA2 -0.045 3.875 3.960 -0.068 0.000 0.236 179 G HA3 -0.045 3.875 3.960 -0.068 0.000 0.236 179 G C 0.237 175.208 174.900 0.118 0.000 0.987 179 G CA -0.180 45.016 45.100 0.159 0.000 0.635 179 G HN 1.220 nan 8.290 nan 0.000 0.520 180 G N -1.331 107.543 108.800 0.122 0.000 2.341 180 G HA2 0.744 4.663 3.960 -0.068 0.000 0.299 180 G HA3 0.744 4.663 3.960 -0.068 0.000 0.299 180 G C -0.352 174.633 174.900 0.143 0.000 1.274 180 G CA 0.708 45.870 45.100 0.104 0.000 0.853 180 G HN 1.671 nan 8.290 nan 0.000 0.493 181 S N -0.988 114.827 115.700 0.193 0.000 2.718 181 S HA 0.721 5.150 4.470 -0.068 0.000 0.300 181 S C -1.341 173.465 174.600 0.344 0.000 1.117 181 S CA -0.594 57.813 58.200 0.345 0.000 1.002 181 S CB 2.356 65.778 63.200 0.370 0.000 1.092 181 S HN 0.636 nan 8.310 nan 0.000 0.542 182 D N 0.413 121.083 120.400 0.450 0.000 2.414 182 D HA 0.473 5.073 4.640 -0.068 0.000 0.232 182 D C -2.066 174.281 176.300 0.078 0.000 1.070 182 D CA -2.411 51.732 54.000 0.238 0.000 0.839 182 D CB 1.631 42.573 40.800 0.235 0.000 1.079 182 D HN 0.094 nan 8.370 nan 0.000 0.521 183 P HA -0.158 nan 4.420 nan 0.000 0.219 183 P C 1.077 177.966 177.300 -0.685 0.000 1.146 183 P CA 1.127 63.727 63.100 -0.832 0.000 0.808 183 P CB 0.091 31.490 31.700 -0.502 0.000 0.779 184 Q N -1.378 118.120 119.800 -0.504 0.000 2.508 184 Q HA -0.162 4.137 4.340 -0.068 0.000 0.214 184 Q C 0.722 176.353 176.000 -0.615 0.000 0.979 184 Q CA 1.561 57.026 55.803 -0.563 0.000 0.911 184 Q CB -0.827 27.541 28.738 -0.617 0.000 0.969 184 Q HN 0.430 nan 8.270 nan 0.000 0.504 185 H N -1.122 117.754 119.070 -0.324 0.000 2.923 185 H HA 0.229 4.745 4.556 -0.066 0.000 0.268 185 H C -1.013 174.250 175.328 -0.109 0.000 1.148 185 H CA -0.554 55.306 56.048 -0.313 0.000 1.146 185 H CB 0.630 30.160 29.762 -0.388 0.000 1.607 185 H HN 0.400 nan 8.280 nan 0.000 0.566 186 Y N -0.962 119.175 120.300 -0.272 0.000 2.625 186 Y HA 0.547 5.056 4.550 -0.067 0.000 0.338 186 Y C -1.352 174.396 175.900 -0.253 0.000 1.123 186 Y CA -1.605 56.319 58.100 -0.294 0.000 1.046 186 Y CB 1.235 39.322 38.460 -0.622 0.000 1.299 186 Y HN 0.003 nan 8.280 nan 0.000 0.464 187 E N 0.673 120.835 120.200 -0.063 0.000 2.359 187 E HA 0.731 5.041 4.350 -0.068 0.000 0.266 187 E C 0.023 176.605 176.600 -0.032 0.000 0.920 187 E CA -1.071 55.266 56.400 -0.105 0.000 0.788 187 E CB 2.201 31.865 29.700 -0.060 0.000 1.279 187 E HN 1.367 nan 8.360 nan 0.000 0.438 188 G N 1.085 109.854 108.800 -0.051 0.000 2.645 188 G HA2 -0.236 3.683 3.960 -0.068 0.000 0.239 188 G HA3 -0.236 3.683 3.960 -0.068 0.000 0.239 188 G C -0.847 174.019 174.900 -0.058 0.000 1.331 188 G CA -0.286 44.792 45.100 -0.036 0.000 0.890 188 G HN 0.614 nan 8.290 nan 0.000 0.572 189 N N -0.862 117.770 118.700 -0.113 0.000 2.432 189 N HA 0.607 5.306 4.740 -0.068 0.000 0.292 189 N C -0.553 174.742 175.510 -0.359 0.000 1.193 189 N CA -0.543 52.413 53.050 -0.157 0.000 0.878 189 N CB 1.164 39.581 38.487 -0.116 0.000 1.252 189 N HN 0.281 nan 8.380 nan 0.000 0.520 190 F N 0.872 120.616 119.950 -0.344 0.000 2.484 190 F HA 0.105 4.591 4.527 -0.069 0.000 0.360 190 F C 0.904 176.255 175.800 -0.749 0.000 1.101 190 F CA 0.382 58.037 58.000 -0.575 0.000 1.251 190 F CB 0.297 38.795 39.000 -0.837 0.000 1.132 190 F HN 0.310 nan 8.300 nan 0.000 0.570 191 H N 1.662 120.653 119.070 -0.131 0.000 2.472 191 H HA 0.454 4.969 4.556 -0.068 0.000 0.338 191 H C -1.278 173.945 175.328 -0.176 0.000 1.133 191 H CA -0.578 55.437 56.048 -0.054 0.000 1.216 191 H CB 1.085 30.922 29.762 0.125 0.000 1.497 191 H HN 0.415 nan 8.280 nan 0.000 0.500 192 Y N 1.415 121.848 120.300 0.223 0.000 2.446 192 Y HA 0.479 4.988 4.550 -0.068 0.000 0.345 192 Y C -0.708 175.247 175.900 0.090 0.000 0.984 192 Y CA -0.866 57.284 58.100 0.083 0.000 1.058 192 Y CB 1.224 39.694 38.460 0.017 0.000 1.220 192 Y HN 0.402 nan 8.280 nan 0.000 0.455 193 I N 2.163 122.866 120.570 0.223 0.000 2.498 193 I HA 0.301 4.431 4.170 -0.068 0.000 0.290 193 I C -0.462 175.725 176.117 0.116 0.000 1.032 193 I CA -0.582 60.806 61.300 0.147 0.000 1.073 193 I CB 1.757 39.833 38.000 0.127 0.000 1.251 193 I HN 0.575 nan 8.210 nan 0.000 0.426 194 N N 4.573 123.322 118.700 0.082 0.000 2.444 194 N HA 0.434 5.133 4.740 -0.068 0.000 0.255 194 N C -0.848 174.695 175.510 0.054 0.000 1.255 194 N CA -0.689 52.395 53.050 0.057 0.000 0.933 194 N CB 0.735 39.239 38.487 0.029 0.000 1.143 194 N HN 0.360 nan 8.380 nan 0.000 0.453 195 L N 2.308 123.557 121.223 0.044 0.000 2.397 195 L HA 0.118 4.418 4.340 -0.068 0.000 0.271 195 L C 1.647 178.506 176.870 -0.018 0.000 1.148 195 L CA -0.231 54.623 54.840 0.022 0.000 0.825 195 L CB 0.633 42.676 42.059 -0.027 0.000 1.117 195 L HN 0.631 nan 8.230 nan 0.000 0.456 196 I N 1.535 122.094 120.570 -0.018 0.000 2.068 196 I HA -0.285 3.844 4.170 -0.068 0.000 0.238 196 I C 0.478 176.560 176.117 -0.059 0.000 1.046 196 I CA 1.809 63.092 61.300 -0.029 0.000 1.306 196 I CB -0.283 37.703 38.000 -0.024 0.000 1.023 196 I HN 0.652 nan 8.210 nan 0.000 0.399 197 K N -0.838 119.500 120.400 -0.104 0.000 2.469 197 K HA 0.421 4.700 4.320 -0.068 0.000 0.254 197 K C -0.520 175.916 176.600 -0.273 0.000 0.939 197 K CA -0.674 55.524 56.287 -0.149 0.000 0.812 197 K CB 1.100 33.521 32.500 -0.132 0.000 1.301 197 K HN -0.255 nan 8.250 nan 0.000 0.433 198 T N 0.508 114.881 114.554 -0.302 0.000 2.908 198 T HA 0.333 4.642 4.350 -0.068 0.000 0.325 198 T C 1.184 175.436 174.700 -0.747 0.000 1.092 198 T CA 1.979 63.760 62.100 -0.531 0.000 1.125 198 T CB -0.098 68.607 68.868 -0.271 0.000 1.016 198 T HN 1.027 nan 8.240 nan 0.000 0.550 199 G N 1.158 109.040 108.800 -1.530 0.000 2.284 199 G HA2 -0.076 3.843 3.960 -0.068 0.000 0.201 199 G HA3 -0.076 3.843 3.960 -0.068 0.000 0.201 199 G C -0.009 174.267 174.900 -1.039 0.000 0.998 199 G CA 0.029 44.482 45.100 -1.078 0.000 0.651 199 G HN 1.134 nan 8.290 nan 0.000 0.489 200 V N -0.063 119.125 119.914 -1.209 0.000 2.950 200 V HA 0.612 4.692 4.120 -0.068 0.000 0.295 200 V C -1.393 174.567 176.094 -0.223 0.000 1.297 200 V CA -1.018 61.058 62.300 -0.374 0.000 0.962 200 V CB 1.400 33.122 31.823 -0.169 0.000 1.081 200 V HN 0.410 nan 8.190 nan 0.000 0.432 201 W N 5.496 126.946 121.300 0.251 0.000 1.864 201 W HA 0.580 5.197 4.660 -0.071 0.000 0.425 201 W C 0.341 176.967 176.519 0.178 0.000 0.791 201 W CA 0.018 57.542 57.345 0.298 0.000 1.650 201 W CB 0.330 29.996 29.460 0.343 0.000 1.791 201 W HN 0.611 nan 8.180 nan 0.000 0.266 202 Q N 3.860 123.827 119.800 0.279 0.000 2.284 202 Q HA 0.489 4.789 4.340 -0.068 0.000 0.269 202 Q C -0.812 175.255 176.000 0.111 0.000 1.026 202 Q CA -0.683 55.220 55.803 0.166 0.000 0.831 202 Q CB 1.834 30.628 28.738 0.093 0.000 1.322 202 Q HN 0.498 nan 8.270 nan 0.000 0.419 203 I N -0.523 120.103 120.570 0.094 0.000 3.067 203 I HA 0.597 4.726 4.170 -0.068 0.000 0.312 203 I C -0.709 175.424 176.117 0.025 0.000 1.073 203 I CA -1.248 60.086 61.300 0.058 0.000 1.016 203 I CB 2.023 40.064 38.000 0.069 0.000 1.227 203 I HN 0.587 nan 8.210 nan 0.000 0.456 204 Q N 2.814 122.620 119.800 0.010 0.000 2.304 204 Q HA 0.418 4.717 4.340 -0.068 0.000 0.260 204 Q C -0.981 174.997 176.000 -0.037 0.000 0.965 204 Q CA 0.110 55.910 55.803 -0.005 0.000 0.898 204 Q CB 1.164 29.896 28.738 -0.010 0.000 1.196 204 Q HN 0.746 nan 8.270 nan 0.000 0.402 205 M N 3.899 123.472 119.600 -0.044 0.000 2.364 205 M HA 0.331 4.770 4.480 -0.068 0.000 0.334 205 M C -0.299 175.964 176.300 -0.063 0.000 1.107 205 M CA -0.311 54.938 55.300 -0.086 0.000 0.988 205 M CB 1.271 33.785 32.600 -0.143 0.000 1.673 205 M HN 0.651 nan 8.290 nan 0.000 0.441 206 K N 1.853 122.198 120.400 -0.092 0.000 2.314 206 K HA 0.374 4.653 4.320 -0.068 0.000 0.198 206 K C 0.169 176.801 176.600 0.053 0.000 1.045 206 K CA 0.373 56.634 56.287 -0.042 0.000 0.988 206 K CB 0.720 33.123 32.500 -0.162 0.000 0.783 206 K HN 0.837 nan 8.250 nan 0.000 0.484 207 G N -0.276 108.551 108.800 0.044 0.000 2.429 207 G HA2 0.312 4.232 3.960 -0.068 0.000 0.300 207 G HA3 0.312 4.232 3.960 -0.068 0.000 0.300 207 G C -1.881 172.987 174.900 -0.054 0.000 1.598 207 G CA -0.854 44.265 45.100 0.032 0.000 0.863 207 G HN -0.142 nan 8.290 nan 0.000 0.614 208 V N 1.236 121.085 119.914 -0.108 0.000 2.443 208 V HA 0.633 4.712 4.120 -0.068 0.000 0.293 208 V C 0.244 176.224 176.094 -0.191 0.000 1.021 208 V CA -0.731 61.410 62.300 -0.264 0.000 0.848 208 V CB 1.418 33.055 31.823 -0.310 0.000 0.998 208 V HN 0.802 nan 8.190 nan 0.000 0.424 209 S N 3.388 118.944 115.700 -0.240 0.000 2.578 209 S HA 0.627 5.056 4.470 -0.068 0.000 0.283 209 S C -0.197 174.291 174.600 -0.187 0.000 1.195 209 S CA -0.540 57.559 58.200 -0.170 0.000 1.050 209 S CB 1.894 65.005 63.200 -0.149 0.000 1.012 209 S HN 0.462 nan 8.310 nan 0.000 0.511 210 V N 3.201 123.045 119.914 -0.118 0.000 2.284 210 V HA 0.664 4.744 4.120 -0.068 0.000 0.274 210 V C 0.690 176.748 176.094 -0.061 0.000 1.023 210 V CA 0.286 62.527 62.300 -0.099 0.000 0.808 210 V CB -0.042 31.736 31.823 -0.074 0.000 1.035 210 V HN 1.248 nan 8.190 nan 0.000 0.445 211 G N 4.547 113.314 108.800 -0.055 0.000 2.855 211 G HA2 -0.212 3.708 3.960 -0.068 0.000 0.352 211 G HA3 -0.212 3.708 3.960 -0.068 0.000 0.352 211 G C 0.963 175.832 174.900 -0.051 0.000 1.415 211 G CA 0.112 45.190 45.100 -0.037 0.000 0.871 211 G HN 1.436 nan 8.290 nan 0.000 0.543 212 S N -1.207 114.468 115.700 -0.042 0.000 2.461 212 S HA 0.007 4.436 4.470 -0.068 0.000 0.249 212 S C 1.334 175.901 174.600 -0.055 0.000 1.012 212 S CA 1.965 60.136 58.200 -0.049 0.000 0.982 212 S CB -0.551 62.626 63.200 -0.038 0.000 0.764 212 S HN 2.390 nan 8.310 nan 0.000 0.506 213 S N 0.656 116.326 115.700 -0.049 0.000 2.451 213 S HA 0.487 4.916 4.470 -0.068 0.000 0.301 213 S C -0.348 174.222 174.600 -0.051 0.000 1.116 213 S CA -0.740 57.433 58.200 -0.044 0.000 1.093 213 S CB 1.326 64.508 63.200 -0.030 0.000 1.017 213 S HN 0.137 nan 8.310 nan 0.000 0.482 214 T N 5.502 120.028 114.554 -0.047 0.000 2.825 214 T HA 0.067 4.377 4.350 -0.068 0.000 0.270 214 T C 1.158 175.846 174.700 -0.020 0.000 0.919 214 T CA -0.309 61.766 62.100 -0.041 0.000 1.159 214 T CB -0.148 68.703 68.868 -0.028 0.000 0.889 214 T HN 0.554 nan 8.240 nan 0.000 0.565 215 L N 3.360 124.569 121.223 -0.022 0.000 2.156 215 L HA 0.322 4.622 4.340 -0.068 0.000 0.208 215 L C 0.524 177.413 176.870 0.031 0.000 1.095 215 L CA 1.614 56.454 54.840 0.000 0.000 0.770 215 L CB -0.286 41.769 42.059 -0.006 0.000 0.914 215 L HN 0.559 nan 8.230 nan 0.000 0.439 216 L N -3.146 118.105 121.223 0.046 0.000 2.469 216 L HA 0.238 4.537 4.340 -0.068 0.000 0.256 216 L C 0.263 177.202 176.870 0.114 0.000 1.006 216 L CA -0.587 54.320 54.840 0.113 0.000 0.832 216 L CB 2.168 44.357 42.059 0.217 0.000 1.421 216 L HN -0.073 nan 8.230 nan 0.000 0.410 217 c N 1.213 119.912 118.600 0.166 0.000 4.300 217 c HA -0.141 4.388 4.570 -0.068 0.000 0.304 217 c C 1.609 175.749 174.090 0.084 0.000 1.367 217 c CA 0.832 57.252 56.329 0.151 0.000 2.032 217 c CB -1.793 40.812 42.510 0.157 0.000 1.285 217 c HN 1.026 nan 8.230 nan 0.000 0.737 218 E N 0.525 120.767 120.200 0.070 0.000 2.072 218 E HA -0.080 4.229 4.350 -0.068 0.000 0.191 218 E C 1.297 177.924 176.600 0.046 0.000 0.985 218 E CA 1.786 58.215 56.400 0.049 0.000 0.801 218 E CB 0.017 29.740 29.700 0.038 0.000 0.750 218 E HN 0.733 nan 8.360 nan 0.000 0.452 219 D N -0.219 120.210 120.400 0.047 0.000 2.491 219 D HA 0.232 4.831 4.640 -0.068 0.000 0.228 219 D C 0.137 176.462 176.300 0.043 0.000 1.183 219 D CA 0.561 54.584 54.000 0.039 0.000 0.827 219 D CB 0.376 41.196 40.800 0.034 0.000 0.989 219 D HN 0.188 nan 8.370 nan 0.000 0.494 220 G N 0.466 109.297 108.800 0.052 0.000 2.733 220 G HA2 -0.053 3.866 3.960 -0.068 0.000 0.686 220 G HA3 -0.053 3.866 3.960 -0.068 0.000 0.686 220 G C 0.073 175.017 174.900 0.073 0.000 1.373 220 G CA -0.683 44.446 45.100 0.047 0.000 0.838 220 G HN 0.583 nan 8.290 nan 0.000 0.588 221 c N -0.132 118.516 118.600 0.080 0.000 3.276 221 c HA 0.875 5.404 4.570 -0.068 0.000 0.370 221 c C -0.070 174.084 174.090 0.107 0.000 1.624 221 c CA -1.364 55.042 56.329 0.129 0.000 1.179 221 c CB 0.846 43.509 42.510 0.255 0.000 1.909 221 c HN 1.136 nan 8.230 nan 0.000 0.434 222 L N 1.562 122.879 121.223 0.157 0.000 2.334 222 L HA 0.747 5.046 4.340 -0.068 0.000 0.275 222 L C 0.231 177.189 176.870 0.147 0.000 1.036 222 L CA -0.349 54.563 54.840 0.119 0.000 0.807 222 L CB 1.605 43.725 42.059 0.101 0.000 1.231 222 L HN 1.081 nan 8.230 nan 0.000 0.438 223 A N 2.965 125.829 122.820 0.073 0.000 2.375 223 A HA 0.608 4.887 4.320 -0.068 0.000 0.295 223 A C -1.354 176.270 177.584 0.066 0.000 1.066 223 A CA -0.441 51.621 52.037 0.041 0.000 0.722 223 A CB 1.391 20.321 19.000 -0.117 0.000 1.206 223 A HN 0.475 nan 8.150 nan 0.000 0.435 224 L N 3.284 124.567 121.223 0.099 0.000 2.265 224 L HA 0.473 4.772 4.340 -0.068 0.000 0.288 224 L C -0.290 176.651 176.870 0.119 0.000 1.058 224 L CA -0.009 54.913 54.840 0.137 0.000 0.809 224 L CB 1.518 43.664 42.059 0.145 0.000 1.179 224 L HN 0.452 nan 8.230 nan 0.000 0.429 225 V N 4.451 124.482 119.914 0.196 0.000 2.339 225 V HA 0.254 4.333 4.120 -0.068 0.000 0.261 225 V C -0.323 175.891 176.094 0.199 0.000 1.058 225 V CA -0.476 61.949 62.300 0.208 0.000 0.897 225 V CB 0.628 32.629 31.823 0.298 0.000 1.052 225 V HN 0.642 nan 8.190 nan 0.000 0.480 226 D N 3.343 123.806 120.400 0.104 0.000 2.440 226 D HA 0.267 4.866 4.640 -0.068 0.000 0.239 226 D C 1.220 177.506 176.300 -0.024 0.000 1.084 226 D CA -0.175 53.852 54.000 0.046 0.000 0.843 226 D CB 2.156 43.016 40.800 0.099 0.000 1.097 226 D HN 0.563 nan 8.370 nan 0.000 0.531 227 T N -0.167 114.263 114.554 -0.206 0.000 3.067 227 T HA 0.094 4.404 4.350 -0.068 0.000 0.261 227 T C 1.539 176.258 174.700 0.031 0.000 1.110 227 T CA 0.426 62.347 62.100 -0.298 0.000 1.113 227 T CB 0.134 68.382 68.868 -1.033 0.000 0.917 227 T HN 0.308 nan 8.240 nan 0.000 0.499 228 G N 0.594 109.402 108.800 0.012 0.000 3.314 228 G HA2 0.566 4.485 3.960 -0.068 0.000 0.238 228 G HA3 0.566 4.485 3.960 -0.068 0.000 0.238 228 G C 0.227 175.170 174.900 0.071 0.000 1.184 228 G CA -0.056 45.070 45.100 0.042 0.000 0.806 228 G HN 0.793 nan 8.290 nan 0.000 0.536 229 A N -0.191 122.702 122.820 0.122 0.000 2.331 229 A HA 0.648 4.927 4.320 -0.068 0.000 0.320 229 A C 1.197 178.894 177.584 0.190 0.000 1.138 229 A CA -0.237 51.886 52.037 0.144 0.000 0.790 229 A CB 1.312 20.416 19.000 0.173 0.000 1.206 229 A HN 0.110 nan 8.150 nan 0.000 0.470 230 S N 0.950 116.729 115.700 0.133 0.000 2.419 230 S HA -0.005 4.425 4.470 -0.068 0.000 0.233 230 S C 0.361 175.198 174.600 0.395 0.000 1.016 230 S CA 1.155 59.468 58.200 0.187 0.000 0.974 230 S CB -0.292 62.886 63.200 -0.038 0.000 0.786 230 S HN 0.713 nan 8.310 nan 0.000 0.492 231 Y N -0.681 119.699 120.300 0.132 0.000 2.662 231 Y HA 0.517 5.038 4.550 -0.048 0.000 0.335 231 Y C -0.040 175.954 175.900 0.156 0.000 1.066 231 Y CA -1.727 56.428 58.100 0.093 0.000 1.116 231 Y CB 0.974 39.346 38.460 -0.146 0.000 1.308 231 Y HN -0.089 nan 8.280 nan 0.000 0.502 232 I N 2.070 122.839 120.570 0.330 0.000 2.533 232 I HA 0.036 4.165 4.170 -0.068 0.000 0.284 232 I C 0.038 176.407 176.117 0.420 0.000 1.109 232 I CA 0.484 61.955 61.300 0.285 0.000 1.412 232 I CB 0.611 38.739 38.000 0.214 0.000 1.396 232 I HN 0.466 nan 8.210 nan 0.000 0.543 233 S N 4.750 120.688 115.700 0.397 0.000 2.600 233 S HA 0.923 5.352 4.470 -0.068 0.000 0.300 233 S C -0.380 174.341 174.600 0.201 0.000 1.087 233 S CA -0.593 57.812 58.200 0.343 0.000 0.965 233 S CB 2.164 65.510 63.200 0.244 0.000 1.089 233 S HN 0.744 nan 8.310 nan 0.000 0.496 234 G N 0.534 109.260 108.800 -0.124 0.000 2.733 234 G HA2 0.611 4.530 3.960 -0.068 0.000 0.288 234 G HA3 0.611 4.530 3.960 -0.068 0.000 0.288 234 G C -0.241 174.413 174.900 -0.409 0.000 1.373 234 G CA -0.375 44.317 45.100 -0.681 0.000 0.895 234 G HN 1.417 nan 8.290 nan 0.000 0.479 235 S N -1.039 114.390 115.700 -0.453 0.000 2.563 235 S HA 0.069 4.498 4.470 -0.068 0.000 0.269 235 S C 1.540 176.025 174.600 -0.192 0.000 1.364 235 S CA 1.098 59.149 58.200 -0.248 0.000 1.010 235 S CB 0.513 63.583 63.200 -0.217 0.000 0.877 235 S HN 0.594 nan 8.310 nan 0.000 0.549 236 T N 2.093 116.588 114.554 -0.098 0.000 2.759 236 T HA -0.110 4.200 4.350 -0.068 0.000 0.269 236 T C 2.083 176.756 174.700 -0.046 0.000 1.042 236 T CA 1.813 63.889 62.100 -0.039 0.000 1.140 236 T CB -0.770 68.096 68.868 -0.003 0.000 0.864 236 T HN 0.859 nan 8.240 nan 0.000 0.455 237 S N 1.399 117.058 115.700 -0.068 0.000 2.436 237 S HA 0.007 4.437 4.470 -0.068 0.000 0.228 237 S C 2.276 176.828 174.600 -0.080 0.000 1.014 237 S CA 0.572 58.741 58.200 -0.052 0.000 0.950 237 S CB -0.281 62.896 63.200 -0.038 0.000 0.784 237 S HN 0.422 nan 8.310 nan 0.000 0.504 238 S N 2.309 117.912 115.700 -0.161 0.000 2.387 238 S HA 0.125 4.554 4.470 -0.068 0.000 0.226 238 S C 1.734 176.224 174.600 -0.184 0.000 1.026 238 S CA 0.817 58.893 58.200 -0.207 0.000 0.972 238 S CB -0.332 62.569 63.200 -0.498 0.000 0.814 238 S HN 0.419 nan 8.310 nan 0.000 0.477 239 I N 1.572 122.023 120.570 -0.198 0.000 2.406 239 I HA 0.007 4.137 4.170 -0.068 0.000 0.249 239 I C 2.415 178.441 176.117 -0.151 0.000 1.122 239 I CA 0.916 62.117 61.300 -0.165 0.000 1.431 239 I CB -1.302 36.633 38.000 -0.108 0.000 1.087 239 I HN 0.229 nan 8.210 nan 0.000 0.424 240 E N 1.568 121.739 120.200 -0.048 0.000 2.068 240 E HA -0.297 4.013 4.350 -0.068 0.000 0.207 240 E C 2.248 178.823 176.600 -0.042 0.000 1.032 240 E CA 2.169 58.568 56.400 -0.001 0.000 0.839 240 E CB -0.126 29.590 29.700 0.026 0.000 0.758 240 E HN 0.294 nan 8.360 nan 0.000 0.457 241 K N -0.273 120.105 120.400 -0.037 0.000 2.057 241 K HA -0.143 4.136 4.320 -0.068 0.000 0.206 241 K C 2.068 178.647 176.600 -0.034 0.000 1.050 241 K CA 0.868 57.142 56.287 -0.022 0.000 0.935 241 K CB -0.145 32.352 32.500 -0.005 0.000 0.715 241 K HN 0.066 nan 8.250 nan 0.000 0.439 242 L N 0.927 122.120 121.223 -0.050 0.000 2.083 242 L HA -0.142 4.157 4.340 -0.068 0.000 0.209 242 L C 2.005 178.813 176.870 -0.104 0.000 1.083 242 L CA 1.626 56.435 54.840 -0.051 0.000 0.752 242 L CB -0.299 41.750 42.059 -0.017 0.000 0.899 242 L HN 0.270 nan 8.230 nan 0.000 0.433 243 M N -1.150 118.337 119.600 -0.188 0.000 2.200 243 M HA -0.097 4.342 4.480 -0.068 0.000 0.265 243 M C 2.053 178.310 176.300 -0.071 0.000 1.066 243 M CA 1.168 56.335 55.300 -0.222 0.000 1.127 243 M CB -1.040 31.226 32.600 -0.557 0.000 1.379 243 M HN 0.308 nan 8.290 nan 0.000 0.420 244 E N 0.242 120.418 120.200 -0.040 0.000 2.333 244 E HA -0.090 4.220 4.350 -0.068 0.000 0.198 244 E C 1.913 178.512 176.600 -0.000 0.000 1.007 244 E CA 0.989 57.389 56.400 0.000 0.000 0.845 244 E CB 0.009 29.714 29.700 0.008 0.000 0.766 244 E HN 0.464 nan 8.360 nan 0.000 0.507 245 A N 0.649 123.461 122.820 -0.014 0.000 1.970 245 A HA -0.023 4.256 4.320 -0.068 0.000 0.216 245 A C 1.957 179.542 177.584 0.002 0.000 1.170 245 A CA 0.605 52.637 52.037 -0.008 0.000 0.645 245 A CB -0.087 18.902 19.000 -0.019 0.000 0.816 245 A HN 0.122 nan 8.150 nan 0.000 0.447 246 L N -1.013 120.212 121.223 0.002 0.000 2.607 246 L HA 0.256 4.555 4.340 -0.068 0.000 0.228 246 L C 1.660 178.556 176.870 0.043 0.000 1.123 246 L CA 0.480 55.339 54.840 0.031 0.000 0.890 246 L CB -0.014 42.070 42.059 0.042 0.000 1.103 246 L HN 0.497 nan 8.230 nan 0.000 0.468 247 G N 0.632 109.452 108.800 0.034 0.000 2.200 247 G HA2 -0.358 3.562 3.960 -0.068 0.000 0.267 247 G HA3 -0.358 3.562 3.960 -0.068 0.000 0.267 247 G C 0.575 175.515 174.900 0.067 0.000 0.993 247 G CA 0.323 45.450 45.100 0.045 0.000 0.701 247 G HN 0.550 nan 8.290 nan 0.000 0.524 248 A N -0.224 122.642 122.820 0.076 0.000 2.483 248 A HA 0.554 4.833 4.320 -0.068 0.000 0.238 248 A C 0.718 178.418 177.584 0.193 0.000 1.070 248 A CA 0.970 53.084 52.037 0.129 0.000 0.770 248 A CB 0.255 19.327 19.000 0.120 0.000 1.008 248 A HN 1.139 nan 8.150 nan 0.000 0.497 249 K N 1.850 122.384 120.400 0.222 0.000 2.323 249 K HA 0.477 4.756 4.320 -0.068 0.000 0.259 249 K C -0.647 176.064 176.600 0.185 0.000 0.947 249 K CA -0.767 55.634 56.287 0.191 0.000 0.819 249 K CB 1.817 34.376 32.500 0.098 0.000 1.109 249 K HN 0.526 nan 8.250 nan 0.000 0.429 250 K N 3.436 123.900 120.400 0.107 0.000 2.436 250 K HA 0.020 4.299 4.320 -0.068 0.000 0.282 250 K C -0.194 176.290 176.600 -0.194 0.000 1.044 250 K CA 0.022 56.139 56.287 -0.284 0.000 1.028 250 K CB 0.522 32.870 32.500 -0.253 0.000 0.919 250 K HN 0.540 nan 8.250 nan 0.000 0.474 251 R N 2.584 122.942 120.500 -0.238 0.000 2.523 251 R HA 0.114 4.414 4.340 -0.068 0.000 0.229 251 R C 1.399 177.540 176.300 -0.266 0.000 1.265 251 R CA -0.724 55.268 56.100 -0.180 0.000 1.081 251 R CB -0.017 30.217 30.300 -0.110 0.000 1.540 251 R HN 0.507 nan 8.270 nan 0.000 0.560 252 L N 0.225 121.256 121.223 -0.320 0.000 1.924 252 L HA -0.233 4.066 4.340 -0.068 0.000 0.222 252 L C 1.998 178.579 176.870 -0.481 0.000 1.081 252 L CA 2.135 56.659 54.840 -0.527 0.000 0.780 252 L CB -0.542 40.985 42.059 -0.886 0.000 0.891 252 L HN 0.518 nan 8.230 nan 0.000 0.434 253 F N -0.850 119.075 119.950 -0.043 0.000 2.317 253 F HA 0.115 4.637 4.527 -0.008 0.000 0.290 253 F C 1.013 176.817 175.800 0.008 0.000 1.075 253 F CA -0.380 57.617 58.000 -0.006 0.000 1.380 253 F CB -1.076 37.949 39.000 0.042 0.000 1.093 253 F HN 0.231 nan 8.300 nan 0.000 0.524 254 D N -1.090 119.404 120.400 0.157 0.000 2.388 254 D HA 0.147 4.746 4.640 -0.068 0.000 0.254 254 D C -1.232 175.038 176.300 -0.051 0.000 1.111 254 D CA -0.456 53.652 54.000 0.179 0.000 0.993 254 D CB 0.411 41.349 40.800 0.230 0.000 1.118 254 D HN 0.031 nan 8.370 nan 0.000 0.502 255 Y N -1.143 119.267 120.300 0.183 0.000 2.387 255 Y HA 0.459 4.968 4.550 -0.068 0.000 0.336 255 Y C 0.243 176.214 175.900 0.118 0.000 1.067 255 Y CA -0.841 57.337 58.100 0.131 0.000 1.114 255 Y CB 2.093 40.630 38.460 0.129 0.000 1.208 255 Y HN 0.394 nan 8.280 nan 0.000 0.458 256 V N 1.254 121.315 119.914 0.245 0.000 2.962 256 V HA 0.930 5.009 4.120 -0.068 0.000 0.313 256 V C -0.963 175.216 176.094 0.141 0.000 1.099 256 V CA -1.070 61.328 62.300 0.162 0.000 0.971 256 V CB 1.294 33.177 31.823 0.100 0.000 1.028 256 V HN 0.661 nan 8.190 nan 0.000 0.430 257 V N 0.491 120.467 119.914 0.103 0.000 2.864 257 V HA 0.707 4.787 4.120 -0.068 0.000 0.314 257 V C -0.126 175.995 176.094 0.045 0.000 1.073 257 V CA -1.094 61.249 62.300 0.073 0.000 0.956 257 V CB 1.697 33.558 31.823 0.064 0.000 1.023 257 V HN 1.009 nan 8.190 nan 0.000 0.435 258 K N 1.956 122.379 120.400 0.038 0.000 2.448 258 K HA 0.236 4.516 4.320 -0.068 0.000 0.278 258 K C 0.897 177.506 176.600 0.015 0.000 1.009 258 K CA 0.434 56.737 56.287 0.026 0.000 0.995 258 K CB 0.554 33.072 32.500 0.029 0.000 0.917 258 K HN 0.880 nan 8.250 nan 0.000 0.481 259 c N 2.431 121.033 118.600 0.003 0.000 2.425 259 c HA -0.136 4.393 4.570 -0.068 0.000 0.277 259 c C 2.303 176.393 174.090 0.000 0.000 1.280 259 c CA 0.902 57.212 56.329 -0.032 0.000 1.744 259 c CB -1.122 41.349 42.510 -0.064 0.000 1.989 259 c HN 0.982 nan 8.230 nan 0.000 0.491 260 N N 2.466 121.196 118.700 0.051 0.000 2.205 260 N HA -0.225 4.474 4.740 -0.068 0.000 0.186 260 N C 1.371 176.919 175.510 0.064 0.000 1.015 260 N CA 2.151 55.253 53.050 0.087 0.000 0.862 260 N CB -0.768 37.760 38.487 0.069 0.000 0.986 260 N HN 0.830 nan 8.380 nan 0.000 0.429 261 E N -0.276 119.946 120.200 0.037 0.000 2.385 261 E HA 0.095 4.404 4.350 -0.068 0.000 0.194 261 E C 2.094 178.701 176.600 0.011 0.000 1.013 261 E CA 0.430 56.847 56.400 0.028 0.000 0.866 261 E CB -0.511 29.207 29.700 0.029 0.000 0.832 261 E HN 0.302 nan 8.360 nan 0.000 0.500 262 G N 2.878 111.672 108.800 -0.010 0.000 2.649 262 G HA2 -0.286 3.634 3.960 -0.068 0.000 0.220 262 G HA3 -0.286 3.634 3.960 -0.068 0.000 0.220 262 G C -0.592 174.261 174.900 -0.078 0.000 1.189 262 G CA 1.302 46.364 45.100 -0.063 0.000 0.777 262 G HN 0.375 nan 8.290 nan 0.000 0.602 263 P HA 0.044 nan 4.420 nan 0.000 0.233 263 P C 1.804 179.098 177.300 -0.011 0.000 1.167 263 P CA 1.769 64.863 63.100 -0.009 0.000 0.770 263 P CB -0.054 31.693 31.700 0.077 0.000 0.837 264 T N -3.948 110.606 114.554 -0.000 0.000 3.051 264 T HA 0.127 4.437 4.350 -0.068 0.000 0.255 264 T C 0.892 175.600 174.700 0.013 0.000 1.085 264 T CA -0.157 61.948 62.100 0.008 0.000 1.109 264 T CB -0.836 68.041 68.868 0.016 0.000 0.921 264 T HN -0.062 nan 8.240 nan 0.000 0.488 265 L N 3.466 124.696 121.223 0.012 0.000 2.640 265 L HA 0.099 4.398 4.340 -0.068 0.000 0.300 265 L C -1.535 175.381 176.870 0.077 0.000 1.259 265 L CA -1.062 53.811 54.840 0.055 0.000 0.879 265 L CB -0.234 41.873 42.059 0.079 0.000 1.125 265 L HN 0.213 nan 8.230 nan 0.000 0.507 266 P HA 0.114 nan 4.420 nan 0.000 0.275 266 P C -1.045 176.337 177.300 0.137 0.000 1.266 266 P CA -0.631 62.518 63.100 0.082 0.000 0.793 266 P CB 0.619 32.347 31.700 0.046 0.000 1.074 267 D N 0.176 120.625 120.400 0.081 0.000 2.382 267 D HA 0.284 4.883 4.640 -0.068 0.000 0.245 267 D C 0.207 176.507 176.300 -0.000 0.000 1.120 267 D CA 0.356 54.408 54.000 0.086 0.000 0.890 267 D CB 0.261 41.086 40.800 0.042 0.000 1.201 267 D HN 0.219 nan 8.370 nan 0.000 0.433 268 I N 1.353 121.894 120.570 -0.048 0.000 2.377 268 I HA 0.200 4.330 4.170 -0.068 0.000 0.293 268 I C 0.236 176.180 176.117 -0.288 0.000 0.987 268 I CA -0.187 60.955 61.300 -0.265 0.000 1.185 268 I CB 1.342 39.083 38.000 -0.431 0.000 1.341 268 I HN 0.073 nan 8.210 nan 0.000 0.455 269 S N 5.093 120.533 115.700 -0.434 0.000 2.568 269 S HA 0.699 5.129 4.470 -0.068 0.000 0.293 269 S C -1.062 173.194 174.600 -0.573 0.000 1.089 269 S CA -0.472 57.542 58.200 -0.309 0.000 0.945 269 S CB 1.400 64.518 63.200 -0.137 0.000 1.077 269 S HN 0.261 nan 8.310 nan 0.000 0.485 270 F N 1.503 121.461 119.950 0.013 0.000 2.518 270 F HA 0.339 4.826 4.527 -0.067 0.000 0.323 270 F C 0.255 176.098 175.800 0.071 0.000 1.129 270 F CA -0.600 57.359 58.000 -0.069 0.000 0.920 270 F CB 1.314 40.205 39.000 -0.182 0.000 1.160 270 F HN 0.606 nan 8.300 nan 0.000 0.440 271 H N 5.292 124.389 119.070 0.045 0.000 2.741 271 H HA 0.561 5.076 4.556 -0.068 0.000 0.282 271 H C -1.290 174.067 175.328 0.047 0.000 1.122 271 H CA -0.498 55.573 56.048 0.039 0.000 1.293 271 H CB 0.557 30.308 29.762 -0.017 0.000 1.415 271 H HN 0.557 nan 8.280 nan 0.000 0.472 272 L N 5.514 126.830 121.223 0.154 0.000 2.349 272 L HA 0.332 4.632 4.340 -0.068 0.000 0.278 272 L C 1.064 177.967 176.870 0.056 0.000 0.996 272 L CA -0.123 54.727 54.840 0.018 0.000 0.825 272 L CB 1.771 43.800 42.059 -0.050 0.000 1.243 272 L HN 1.006 nan 8.230 nan 0.000 0.412 273 G N 2.953 111.703 108.800 -0.082 0.000 2.565 273 G HA2 -0.302 3.617 3.960 -0.068 0.000 0.295 273 G HA3 -0.302 3.617 3.960 -0.068 0.000 0.295 273 G C 0.636 175.507 174.900 -0.049 0.000 1.165 273 G CA 0.144 45.230 45.100 -0.022 0.000 0.977 273 G HN 0.977 nan 8.290 nan 0.000 0.546 274 G N 0.383 109.216 108.800 0.054 0.000 3.707 274 G HA2 0.549 4.468 3.960 -0.068 0.000 0.286 274 G HA3 0.549 4.468 3.960 -0.068 0.000 0.286 274 G C 0.163 175.091 174.900 0.046 0.000 1.112 274 G CA 1.251 46.395 45.100 0.073 0.000 0.861 274 G HN 0.796 nan 8.290 nan 0.000 0.534 275 K N 0.111 120.569 120.400 0.097 0.000 2.568 275 K HA 0.355 4.635 4.320 -0.068 0.000 0.273 275 K C -1.329 175.239 176.600 -0.054 0.000 0.951 275 K CA -0.693 55.516 56.287 -0.131 0.000 0.854 275 K CB 1.789 34.033 32.500 -0.427 0.000 1.424 275 K HN -0.055 nan 8.250 nan 0.000 0.427 276 E N 2.444 122.485 120.200 -0.264 0.000 2.175 276 E HA 0.194 4.503 4.350 -0.068 0.000 0.278 276 E C -1.246 175.115 176.600 -0.398 0.000 0.969 276 E CA -0.483 55.799 56.400 -0.198 0.000 0.796 276 E CB 1.158 30.748 29.700 -0.182 0.000 1.104 276 E HN 0.416 nan 8.360 nan 0.000 0.395 277 Y N 0.939 121.212 120.300 -0.045 0.000 2.369 277 Y HA 0.222 4.732 4.550 -0.066 0.000 0.337 277 Y C 0.394 176.461 175.900 0.278 0.000 0.961 277 Y CA -0.416 57.621 58.100 -0.106 0.000 1.186 277 Y CB 1.573 39.821 38.460 -0.352 0.000 1.139 277 Y HN 0.157 nan 8.280 nan 0.000 0.494 278 T N 5.502 120.340 114.554 0.473 0.000 2.807 278 T HA 0.577 4.886 4.350 -0.068 0.000 0.279 278 T C -0.453 174.460 174.700 0.354 0.000 0.993 278 T CA -0.698 61.587 62.100 0.309 0.000 0.970 278 T CB 0.603 69.556 68.868 0.142 0.000 0.950 278 T HN 0.363 nan 8.240 nan 0.000 0.441 279 L N 3.420 124.822 121.223 0.297 0.000 2.329 279 L HA 0.659 4.959 4.340 -0.068 0.000 0.279 279 L C 0.940 177.961 176.870 0.252 0.000 1.014 279 L CA -0.941 54.061 54.840 0.271 0.000 0.814 279 L CB 1.865 44.152 42.059 0.379 0.000 1.257 279 L HN 0.724 nan 8.230 nan 0.000 0.424 280 T N -2.484 112.184 114.554 0.190 0.000 2.919 280 T HA 0.228 4.538 4.350 -0.068 0.000 0.282 280 T C 1.174 175.872 174.700 -0.003 0.000 1.020 280 T CA -0.008 62.166 62.100 0.124 0.000 0.994 280 T CB 1.627 70.508 68.868 0.022 0.000 1.180 280 T HN 0.641 nan 8.240 nan 0.000 0.566 281 S N 0.597 116.175 115.700 -0.204 0.000 2.383 281 S HA -0.088 4.341 4.470 -0.068 0.000 0.229 281 S C 2.396 176.697 174.600 -0.499 0.000 1.030 281 S CA 0.917 58.738 58.200 -0.630 0.000 1.002 281 S CB -1.368 61.595 63.200 -0.396 0.000 0.829 281 S HN 1.151 nan 8.310 nan 0.000 0.467 282 A N 1.608 124.277 122.820 -0.250 0.000 2.186 282 A HA -0.107 4.173 4.320 -0.068 0.000 0.219 282 A C 1.774 179.238 177.584 -0.201 0.000 1.159 282 A CA 1.586 53.510 52.037 -0.189 0.000 0.680 282 A CB -0.469 18.466 19.000 -0.109 0.000 0.787 282 A HN 0.611 nan 8.150 nan 0.000 0.467 283 D N -2.487 117.802 120.400 -0.185 0.000 2.380 283 D HA 0.074 4.673 4.640 -0.068 0.000 0.212 283 D C 1.048 177.295 176.300 -0.088 0.000 1.021 283 D CA 1.136 55.076 54.000 -0.101 0.000 0.884 283 D CB 0.092 40.904 40.800 0.020 0.000 1.001 283 D HN 0.812 nan 8.370 nan 0.000 0.506 284 Y N -1.177 119.003 120.300 -0.200 0.000 2.563 284 Y HA 0.431 4.939 4.550 -0.069 0.000 0.250 284 Y C -0.171 175.518 175.900 -0.352 0.000 1.126 284 Y CA -0.500 57.437 58.100 -0.271 0.000 1.231 284 Y CB 0.263 38.650 38.460 -0.121 0.000 1.288 284 Y HN -0.376 nan 8.280 nan 0.000 0.537 285 V N 2.536 122.107 119.914 -0.570 0.000 2.398 285 V HA 0.232 4.312 4.120 -0.068 0.000 0.286 285 V C -0.736 175.119 176.094 -0.398 0.000 1.026 285 V CA -0.732 61.325 62.300 -0.406 0.000 0.868 285 V CB 0.594 32.198 31.823 -0.366 0.000 0.982 285 V HN 0.131 nan 8.190 nan 0.000 0.443 286 F N 3.230 123.111 119.950 -0.115 0.000 2.512 286 F HA 0.238 4.725 4.527 -0.067 0.000 0.350 286 F C 0.973 176.687 175.800 -0.143 0.000 1.212 286 F CA -0.116 57.822 58.000 -0.104 0.000 1.099 286 F CB 0.205 39.171 39.000 -0.058 0.000 1.238 286 F HN 0.467 nan 8.300 nan 0.000 0.600 287 Q N 3.012 122.772 119.800 -0.067 0.000 2.837 287 Q HA 0.069 4.368 4.340 -0.068 0.000 0.235 287 Q C 0.802 176.683 176.000 -0.198 0.000 1.348 287 Q CA 0.325 55.983 55.803 -0.242 0.000 0.990 287 Q CB -0.144 28.358 28.738 -0.393 0.000 1.570 287 Q HN 0.556 nan 8.270 nan 0.000 0.575 288 E N 0.033 120.164 120.200 -0.116 0.000 2.489 288 E HA 0.093 4.403 4.350 -0.068 0.000 0.193 288 E C -0.155 176.390 176.600 -0.092 0.000 1.057 288 E CA 0.076 56.433 56.400 -0.071 0.000 0.866 288 E CB 0.482 30.164 29.700 -0.029 0.000 0.916 288 E HN 0.377 nan 8.360 nan 0.000 0.500 289 S N -1.398 114.188 115.700 -0.190 0.000 2.688 289 S HA 0.217 4.646 4.470 -0.068 0.000 0.269 289 S C -1.610 172.815 174.600 -0.293 0.000 1.060 289 S CA -0.649 57.481 58.200 -0.116 0.000 0.844 289 S CB 0.110 63.292 63.200 -0.030 0.000 1.095 289 S HN 0.137 nan 8.310 nan 0.000 0.466 290 Y N 1.353 121.654 120.300 0.003 0.000 2.641 290 Y HA 0.373 4.883 4.550 -0.066 0.000 0.248 290 Y C 1.040 176.941 175.900 0.002 0.000 1.170 290 Y CA 0.114 58.214 58.100 -0.001 0.000 1.201 290 Y CB 0.884 39.341 38.460 -0.005 0.000 1.232 290 Y HN 0.580 nan 8.280 nan 0.000 0.537 291 S N -0.234 115.531 115.700 0.108 0.000 2.554 291 S HA 0.162 4.591 4.470 -0.068 0.000 0.278 291 S C 1.283 175.912 174.600 0.048 0.000 1.242 291 S CA -0.023 58.221 58.200 0.075 0.000 1.051 291 S CB 1.512 64.746 63.200 0.057 0.000 0.986 291 S HN 0.309 nan 8.310 nan 0.000 0.502 292 S N 3.407 119.132 115.700 0.043 0.000 2.447 292 S HA -0.099 4.331 4.470 -0.068 0.000 0.233 292 S C 1.521 176.137 174.600 0.026 0.000 1.006 292 S CA 0.719 58.939 58.200 0.033 0.000 0.957 292 S CB -0.517 62.700 63.200 0.030 0.000 0.773 292 S HN 0.781 nan 8.310 nan 0.000 0.507 293 K N 1.671 122.086 120.400 0.024 0.000 2.020 293 K HA 0.010 4.289 4.320 -0.068 0.000 0.212 293 K C 0.729 177.340 176.600 0.017 0.000 1.050 293 K CA 1.112 57.411 56.287 0.019 0.000 0.929 293 K CB -0.130 32.381 32.500 0.019 0.000 0.714 293 K HN 0.277 nan 8.250 nan 0.000 0.443 294 K N 1.065 121.476 120.400 0.017 0.000 2.319 294 K HA 0.130 4.409 4.320 -0.068 0.000 0.265 294 K C 0.027 176.635 176.600 0.012 0.000 1.000 294 K CA 0.092 56.386 56.287 0.012 0.000 0.943 294 K CB 0.466 32.969 32.500 0.006 0.000 0.950 294 K HN 0.064 nan 8.250 nan 0.000 0.485 295 L N 1.311 122.542 121.223 0.013 0.000 2.329 295 L HA 0.350 4.650 4.340 -0.068 0.000 0.279 295 L C -0.535 176.350 176.870 0.024 0.000 1.014 295 L CA -0.911 53.943 54.840 0.022 0.000 0.814 295 L CB 1.776 43.852 42.059 0.029 0.000 1.257 295 L HN 0.514 nan 8.230 nan 0.000 0.424 296 c N 1.449 120.066 118.600 0.029 0.000 2.298 296 c HA 0.444 4.973 4.570 -0.068 0.000 0.323 296 c C 0.740 174.887 174.090 0.095 0.000 1.284 296 c CA -0.627 55.725 56.329 0.039 0.000 1.577 296 c CB 1.095 43.595 42.510 -0.017 0.000 2.249 296 c HN 0.783 nan 8.230 nan 0.000 0.497 297 T N 4.479 119.125 114.554 0.154 0.000 2.855 297 T HA 0.312 4.622 4.350 -0.068 0.000 0.314 297 T C -0.089 174.760 174.700 0.248 0.000 1.077 297 T CA 0.001 62.239 62.100 0.232 0.000 1.095 297 T CB 0.294 69.329 68.868 0.277 0.000 0.987 297 T HN 0.427 nan 8.240 nan 0.000 0.546 298 L N 1.130 122.473 121.223 0.200 0.000 2.334 298 L HA 0.574 4.874 4.340 -0.068 0.000 0.276 298 L C 0.900 177.670 176.870 -0.167 0.000 1.014 298 L CA -1.208 53.678 54.840 0.078 0.000 0.815 298 L CB 1.305 43.466 42.059 0.170 0.000 1.268 298 L HN 0.766 nan 8.230 nan 0.000 0.428 299 A N 4.710 127.276 122.820 -0.423 0.000 2.543 299 A HA 0.483 4.762 4.320 -0.068 0.000 0.258 299 A C 0.163 177.341 177.584 -0.676 0.000 1.391 299 A CA 0.234 51.678 52.037 -0.988 0.000 1.066 299 A CB -1.033 17.564 19.000 -0.672 0.000 0.972 299 A HN 0.563 nan 8.150 nan 0.000 0.560 300 I N 0.115 120.503 120.570 -0.302 0.000 2.769 300 I HA 0.509 4.638 4.170 -0.068 0.000 0.298 300 I C -0.362 175.964 176.117 0.349 0.000 1.128 300 I CA -0.927 60.430 61.300 0.095 0.000 1.031 300 I CB 2.285 40.343 38.000 0.097 0.000 1.235 300 I HN 0.515 nan 8.210 nan 0.000 0.423 301 H N 2.780 122.050 119.070 0.334 0.000 2.902 301 H HA 0.796 5.307 4.556 -0.075 0.000 0.297 301 H C -1.731 173.734 175.328 0.228 0.000 1.406 301 H CA -1.574 54.690 56.048 0.359 0.000 1.134 301 H CB 0.832 30.856 29.762 0.435 0.000 1.833 301 H HN 0.667 nan 8.280 nan 0.000 0.527 302 A N 0.903 123.830 122.820 0.179 0.000 2.290 302 A HA 0.691 4.970 4.320 -0.068 0.000 0.310 302 A C -0.690 176.804 177.584 -0.151 0.000 1.202 302 A CA -0.547 51.498 52.037 0.014 0.000 0.837 302 A CB 0.118 19.170 19.000 0.087 0.000 1.139 302 A HN 0.559 nan 8.150 nan 0.000 0.509 303 M N 2.865 122.385 119.600 -0.134 0.000 2.210 303 M HA 0.236 4.676 4.480 -0.068 0.000 0.235 303 M C -1.821 174.434 176.300 -0.075 0.000 0.974 303 M CA -0.617 54.603 55.300 -0.135 0.000 1.043 303 M CB 1.528 34.035 32.600 -0.155 0.000 2.331 303 M HN 0.646 nan 8.290 nan 0.000 0.452 304 D N 5.323 125.689 120.400 -0.057 0.000 2.374 304 D HA 0.276 4.875 4.640 -0.068 0.000 0.240 304 D C -0.237 176.050 176.300 -0.022 0.000 1.229 304 D CA 0.227 54.202 54.000 -0.041 0.000 0.895 304 D CB 0.677 41.458 40.800 -0.032 0.000 1.046 304 D HN 0.530 nan 8.370 nan 0.000 0.498 305 I N 4.650 125.212 120.570 -0.013 0.000 2.352 305 I HA 0.140 4.270 4.170 -0.068 0.000 0.290 305 I C -1.991 174.127 176.117 0.002 0.000 1.036 305 I CA -1.720 59.583 61.300 0.006 0.000 1.336 305 I CB 0.803 38.819 38.000 0.027 0.000 1.407 305 I HN 0.036 nan 8.210 nan 0.000 0.497 306 P HA 0.268 nan 4.420 nan 0.000 0.274 306 P C -2.534 174.766 177.300 -0.000 0.000 1.231 306 P CA -1.588 61.510 63.100 -0.003 0.000 0.790 306 P CB -0.218 31.479 31.700 -0.006 0.000 0.951 307 P HA 0.032 nan 4.420 nan 0.000 0.267 307 P C -1.622 175.674 177.300 -0.006 0.000 1.201 307 P CA -0.447 62.651 63.100 -0.003 0.000 0.775 307 P CB -0.724 30.974 31.700 -0.005 0.000 0.854 308 P HA -0.023 nan 4.420 nan 0.000 0.230 308 P C 1.058 178.356 177.300 -0.004 0.000 1.168 308 P CA 1.049 64.144 63.100 -0.009 0.000 0.793 308 P CB -0.142 31.547 31.700 -0.018 0.000 0.851 309 T N -0.771 113.785 114.554 0.003 0.000 2.708 309 T HA -0.004 4.306 4.350 -0.068 0.000 0.266 309 T C 1.299 176.015 174.700 0.026 0.000 1.037 309 T CA 1.532 63.642 62.100 0.016 0.000 1.146 309 T CB -0.932 67.953 68.868 0.029 0.000 0.865 309 T HN 0.200 nan 8.240 nan 0.000 0.435 310 G N 1.893 110.706 108.800 0.020 0.000 2.528 310 G HA2 0.500 4.419 3.960 -0.068 0.000 0.289 310 G HA3 0.500 4.419 3.960 -0.068 0.000 0.289 310 G C -2.842 172.065 174.900 0.012 0.000 1.192 310 G CA -1.441 43.671 45.100 0.019 0.000 0.921 310 G HN 0.108 nan 8.290 nan 0.000 0.512 311 P HA 0.289 nan 4.420 nan 0.000 0.271 311 P C -0.172 177.148 177.300 0.032 0.000 1.216 311 P CA 0.208 63.309 63.100 0.002 0.000 0.771 311 P CB 1.366 33.059 31.700 -0.012 0.000 0.864 312 T N 1.928 116.506 114.554 0.039 0.000 2.853 312 T HA 0.542 4.852 4.350 -0.068 0.000 0.311 312 T C -1.537 173.249 174.700 0.143 0.000 1.307 312 T CA -0.690 61.483 62.100 0.122 0.000 1.019 312 T CB 0.376 69.316 68.868 0.120 0.000 1.264 312 T HN 0.087 nan 8.240 nan 0.000 0.497 313 W N 1.714 123.025 121.300 0.018 0.000 2.253 313 W HA 0.719 5.338 4.660 -0.067 0.000 0.348 313 W C 0.337 176.855 176.519 -0.002 0.000 1.229 313 W CA -0.577 56.777 57.345 0.015 0.000 1.335 313 W CB 0.588 30.049 29.460 0.000 0.000 1.165 313 W HN 0.857 nan 8.180 nan 0.000 0.631 314 A N 2.145 125.127 122.820 0.271 0.000 2.331 314 A HA 0.776 5.055 4.320 -0.068 0.000 0.320 314 A C -1.336 176.293 177.584 0.076 0.000 1.138 314 A CA -0.823 51.307 52.037 0.156 0.000 0.790 314 A CB 0.447 19.546 19.000 0.165 0.000 1.206 314 A HN 0.641 nan 8.150 nan 0.000 0.470 315 L N 3.843 125.029 121.223 -0.061 0.000 2.272 315 L HA 0.515 4.814 4.340 -0.068 0.000 0.284 315 L C 0.988 177.858 176.870 -0.001 0.000 1.045 315 L CA -0.406 54.304 54.840 -0.217 0.000 0.842 315 L CB 0.945 42.570 42.059 -0.724 0.000 1.224 315 L HN 0.874 nan 8.230 nan 0.000 0.430 316 G N 1.218 110.082 108.800 0.106 0.000 2.695 316 G HA2 0.440 4.360 3.960 -0.068 0.000 0.213 316 G HA3 0.440 4.360 3.960 -0.068 0.000 0.213 316 G C 0.994 176.040 174.900 0.244 0.000 1.406 316 G CA 0.253 45.464 45.100 0.185 0.000 1.049 316 G HN 0.580 nan 8.290 nan 0.000 0.573 317 A N -1.245 121.761 122.820 0.309 0.000 1.933 317 A HA -0.010 4.270 4.320 -0.068 0.000 0.218 317 A C 2.427 180.179 177.584 0.279 0.000 1.175 317 A CA 2.590 54.844 52.037 0.362 0.000 0.628 317 A CB -1.149 18.106 19.000 0.426 0.000 0.814 317 A HN 0.520 nan 8.150 nan 0.000 0.444 318 T N -1.045 113.669 114.554 0.267 0.000 2.699 318 T HA -0.185 4.124 4.350 -0.068 0.000 0.268 318 T C 1.604 176.414 174.700 0.184 0.000 1.036 318 T CA 1.767 63.979 62.100 0.187 0.000 1.147 318 T CB -0.366 68.603 68.868 0.168 0.000 0.862 318 T HN 0.528 nan 8.240 nan 0.000 0.446 319 F N 0.870 120.848 119.950 0.046 0.000 2.179 319 F HA 0.165 4.651 4.527 -0.069 0.000 0.292 319 F C 1.995 177.835 175.800 0.068 0.000 1.089 319 F CA 0.786 58.808 58.000 0.037 0.000 1.295 319 F CB -0.080 38.871 39.000 -0.080 0.000 1.041 319 F HN 0.022 nan 8.300 nan 0.000 0.487 320 I N 0.100 120.780 120.570 0.182 0.000 2.361 320 I HA -0.260 3.870 4.170 -0.068 0.000 0.251 320 I C 2.382 178.481 176.117 -0.030 0.000 1.133 320 I CA 0.958 62.285 61.300 0.045 0.000 1.413 320 I CB -0.572 37.370 38.000 -0.097 0.000 1.073 320 I HN 0.105 nan 8.210 nan 0.000 0.424 321 R N 1.052 121.564 120.500 0.021 0.000 2.094 321 R HA -0.257 4.043 4.340 -0.068 0.000 0.239 321 R C 2.348 178.641 176.300 -0.012 0.000 1.137 321 R CA 1.913 58.025 56.100 0.020 0.000 0.943 321 R CB -0.341 29.969 30.300 0.017 0.000 0.850 321 R HN 0.197 nan 8.270 nan 0.000 0.433 322 K N -0.111 120.146 120.400 -0.238 0.000 2.025 322 K HA -0.070 4.209 4.320 -0.068 0.000 0.207 322 K C -0.188 176.016 176.600 -0.659 0.000 1.049 322 K CA 1.150 57.091 56.287 -0.577 0.000 0.933 322 K CB 0.161 32.014 32.500 -1.078 0.000 0.714 322 K HN -0.061 nan 8.250 nan 0.000 0.438 323 F N 0.691 120.529 119.950 -0.188 0.000 2.366 323 F HA 0.208 4.693 4.527 -0.069 0.000 0.366 323 F C -0.732 175.127 175.800 0.098 0.000 1.096 323 F CA -1.458 56.491 58.000 -0.085 0.000 1.060 323 F CB 0.322 39.129 39.000 -0.321 0.000 1.282 323 F HN -0.101 nan 8.300 nan 0.000 0.450 324 Y N 3.048 123.457 120.300 0.181 0.000 2.865 324 Y HA 0.063 4.574 4.550 -0.065 0.000 0.338 324 Y C 0.240 176.236 175.900 0.160 0.000 1.269 324 Y CA 0.341 58.536 58.100 0.159 0.000 1.585 324 Y CB -0.032 38.496 38.460 0.114 0.000 1.224 324 Y HN 0.585 nan 8.280 nan 0.000 0.554 325 T N 7.228 121.788 114.554 0.009 0.000 2.823 325 T HA 0.295 4.604 4.350 -0.068 0.000 0.279 325 T C -0.862 173.696 174.700 -0.237 0.000 0.998 325 T CA -0.921 61.107 62.100 -0.120 0.000 0.994 325 T CB 1.358 70.060 68.868 -0.276 0.000 0.960 325 T HN 0.623 nan 8.240 nan 0.000 0.448 326 E N 2.064 121.959 120.200 -0.508 0.000 2.176 326 E HA 0.424 4.734 4.350 -0.068 0.000 0.267 326 E C -1.358 174.699 176.600 -0.905 0.000 0.893 326 E CA -0.709 55.337 56.400 -0.589 0.000 0.761 326 E CB 0.848 30.063 29.700 -0.809 0.000 1.133 326 E HN 0.504 nan 8.360 nan 0.000 0.409 327 F N 3.052 122.494 119.950 -0.846 0.000 2.361 327 F HA 0.197 4.685 4.527 -0.066 0.000 0.364 327 F C 0.283 175.622 175.800 -0.769 0.000 1.120 327 F CA -0.955 56.369 58.000 -1.126 0.000 1.102 327 F CB 0.936 38.657 39.000 -2.131 0.000 1.183 327 F HN 0.305 nan 8.300 nan 0.000 0.476 328 D N 3.233 123.553 120.400 -0.134 0.000 2.412 328 D HA 0.215 4.814 4.640 -0.068 0.000 0.224 328 D C 1.081 177.516 176.300 0.225 0.000 1.093 328 D CA -0.344 53.654 54.000 -0.003 0.000 0.850 328 D CB 0.832 41.572 40.800 -0.100 0.000 1.046 328 D HN 0.257 nan 8.370 nan 0.000 0.507 329 R N 3.088 123.742 120.500 0.257 0.000 2.093 329 R HA 0.002 4.301 4.340 -0.068 0.000 0.224 329 R C 1.902 178.298 176.300 0.160 0.000 1.101 329 R CA 0.603 56.866 56.100 0.272 0.000 0.979 329 R CB -0.384 30.121 30.300 0.342 0.000 0.877 329 R HN 0.506 nan 8.270 nan 0.000 0.441 330 R N 0.873 121.443 120.500 0.116 0.000 2.105 330 R HA -0.106 4.193 4.340 -0.068 0.000 0.239 330 R C 0.563 176.883 176.300 0.032 0.000 1.135 330 R CA 2.132 58.269 56.100 0.062 0.000 0.967 330 R CB -0.033 30.287 30.300 0.033 0.000 0.861 330 R HN 0.244 nan 8.270 nan 0.000 0.442 331 N N 0.064 118.772 118.700 0.015 0.000 2.187 331 N HA 0.108 4.808 4.740 -0.068 0.000 0.212 331 N C -1.056 174.459 175.510 0.008 0.000 1.152 331 N CA -0.199 52.839 53.050 -0.020 0.000 0.872 331 N CB 0.680 39.108 38.487 -0.097 0.000 1.025 331 N HN 0.124 nan 8.380 nan 0.000 0.514 332 N N 2.362 121.102 118.700 0.067 0.000 2.652 332 N HA -0.211 4.488 4.740 -0.068 0.000 0.281 332 N C -0.772 174.799 175.510 0.102 0.000 1.084 332 N CA 1.014 54.121 53.050 0.095 0.000 0.775 332 N CB -0.687 37.821 38.487 0.035 0.000 0.923 332 N HN 0.606 nan 8.380 nan 0.000 0.558 333 R N -0.834 119.770 120.500 0.172 0.000 2.752 333 R HA 0.742 5.041 4.340 -0.068 0.000 0.271 333 R C -1.229 175.169 176.300 0.163 0.000 1.026 333 R CA -0.913 55.270 56.100 0.138 0.000 0.901 333 R CB 1.238 31.552 30.300 0.024 0.000 1.243 333 R HN 0.049 nan 8.270 nan 0.000 0.463 334 I N 0.413 121.006 120.570 0.038 0.000 2.509 334 I HA 0.485 4.614 4.170 -0.068 0.000 0.293 334 I C -0.013 175.898 176.117 -0.343 0.000 1.020 334 I CA -0.809 60.301 61.300 -0.317 0.000 1.088 334 I CB 2.463 40.146 38.000 -0.528 0.000 1.267 334 I HN 0.847 nan 8.210 nan 0.000 0.430 335 G N 4.910 113.363 108.800 -0.580 0.000 2.379 335 G HA2 0.696 4.616 3.960 -0.068 0.000 0.327 335 G HA3 0.696 4.616 3.960 -0.068 0.000 0.327 335 G C -1.263 173.248 174.900 -0.648 0.000 1.145 335 G CA -0.221 44.448 45.100 -0.717 0.000 0.905 335 G HN 0.275 nan 8.290 nan 0.000 0.466 336 F N 0.786 120.759 119.950 0.039 0.000 2.495 336 F HA 0.754 5.239 4.527 -0.070 0.000 0.327 336 F C 0.513 176.353 175.800 0.067 0.000 1.103 336 F CA -0.716 57.341 58.000 0.096 0.000 0.949 336 F CB 2.571 41.519 39.000 -0.087 0.000 1.142 336 F HN 0.671 nan 8.300 nan 0.000 0.457 337 A N 2.863 125.760 122.820 0.129 0.000 2.539 337 A HA 0.670 4.949 4.320 -0.068 0.000 0.296 337 A C -1.315 176.395 177.584 0.211 0.000 1.073 337 A CA -0.808 51.167 52.037 -0.104 0.000 0.700 337 A CB 1.385 19.829 19.000 -0.926 0.000 1.296 337 A HN 0.799 nan 8.150 nan 0.000 0.405 338 L N 1.628 122.987 121.223 0.227 0.000 2.499 338 L HA 0.341 4.640 4.340 -0.068 0.000 0.273 338 L C 0.910 177.885 176.870 0.175 0.000 1.195 338 L CA -0.157 54.823 54.840 0.233 0.000 0.882 338 L CB 1.024 43.180 42.059 0.162 0.000 1.133 338 L HN 0.905 nan 8.230 nan 0.000 0.483 339 A N 6.362 129.290 122.820 0.179 0.000 2.354 339 A HA 0.394 4.673 4.320 -0.068 0.000 0.269 339 A C -0.002 177.637 177.584 0.092 0.000 1.109 339 A CA -0.481 51.685 52.037 0.215 0.000 0.800 339 A CB 0.426 19.589 19.000 0.272 0.000 1.045 339 A HN 0.760 nan 8.150 nan 0.000 0.489 340 R N 1.383 121.889 120.500 0.010 0.000 2.207 340 R HA 0.413 4.712 4.340 -0.068 0.000 0.334 340 R C -0.943 175.304 176.300 -0.088 0.000 1.013 340 R CA -0.132 55.954 56.100 -0.024 0.000 0.858 340 R CB 0.575 30.845 30.300 -0.050 0.000 1.094 340 R HN 0.963 nan 8.270 nan 0.000 0.457 341 H N 0.000 119.168 119.070 0.163 0.000 2.539 341 H HA 0.000 4.515 4.556 -0.068 0.000 0.296 341 H CA 0.000 56.159 56.048 0.186 0.000 1.023 341 H CB 0.000 29.853 29.762 0.152 0.000 1.292 341 H HN 0.000 nan 8.280 nan 0.000 0.496