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 3mvd_1_L DATA FIRST_RESID 28 DATA SEQUENCE IAFHLELPKR RTVLGNVLVC GNGDVGQLGL GEDILERKRL SPVAGIPDAV DATA SEQUENCE DISAGGMHNL VLTKSGDIYS FGCNDEGALG RDTSEDGSES KPDLIDLPGK DATA SEQUENCE ALCISAGDSH SACLLEDGRV FAWGSFRDSH GNMGLTIDGN KRTPIDLMEG DATA SEQUENCE TVCCSIASGA DHLVILTTAG KVFTVGCAEQ GQLGRLSERS ISGEGRRGKR DATA SEQUENCE DLLRPTQLII TRAKPFEAIW ATNYCTFMRE SQTQVIWATG LNNFKQLAHE DATA SEQUENCE TKGKEFALTP IKTELKDIRH IAGGQHHTVI LTTDLKCSVV GRPEYGRLGL DATA SEQUENCE GDVKDVVEKP TIVKKLTEKI VSVGCGEVCS YAVTIDGKLY SWGSGVNNQL DATA SEQUENCE GVGDGDDELE PIVVVSKNTQ GKHMLLASGG GQHAIFLVKA DKQD 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 28 I HA 0.000 nan 4.170 nan 0.000 0.288 28 I C 0.000 176.149 176.117 0.054 0.000 1.063 28 I CA 0.000 61.318 61.300 0.029 0.000 1.566 28 I CB 0.000 38.009 38.000 0.015 0.000 1.214 29 A N 1.277 124.130 122.820 0.055 0.000 2.363 29 A HA 0.755 5.075 4.320 0.001 0.000 0.270 29 A C -0.298 177.374 177.584 0.146 0.000 1.121 29 A CA -0.269 51.827 52.037 0.098 0.000 0.800 29 A CB 0.105 19.152 19.000 0.078 0.000 1.052 29 A HN 2.001 nan 8.150 nan 0.000 0.493 30 F N 2.512 122.493 119.950 0.052 0.000 2.602 30 F HA 0.304 4.831 4.527 -0.000 0.000 0.385 30 F C 0.332 176.209 175.800 0.128 0.000 1.063 30 F CA 1.464 59.503 58.000 0.064 0.000 1.233 30 F CB 0.096 39.111 39.000 0.024 0.000 1.067 30 F HN 0.739 nan 8.300 nan 0.000 0.564 31 H N 5.619 124.431 119.070 -0.429 0.000 3.026 31 H HA 0.514 5.070 4.556 -0.000 0.000 0.352 31 H C -1.733 173.385 175.328 -0.350 0.000 1.090 31 H CA -0.768 55.138 56.048 -0.235 0.000 1.268 31 H CB 1.081 30.782 29.762 -0.101 0.000 1.816 31 H HN 0.635 nan 8.280 nan 0.000 0.518 32 L N 3.569 124.380 121.223 -0.687 0.000 2.334 32 L HA 0.414 4.755 4.340 0.001 0.000 0.275 32 L C 0.013 176.613 176.870 -0.450 0.000 1.036 32 L CA -1.017 53.556 54.840 -0.446 0.000 0.807 32 L CB 1.498 43.431 42.059 -0.211 0.000 1.231 32 L HN 0.595 nan 8.230 nan 0.000 0.438 33 E N 1.937 122.019 120.200 -0.196 0.000 2.313 33 E HA 0.303 4.653 4.350 0.001 0.000 0.272 33 E C -0.721 175.843 176.600 -0.060 0.000 1.038 33 E CA -0.929 55.419 56.400 -0.087 0.000 0.863 33 E CB 1.580 31.268 29.700 -0.021 0.000 1.060 33 E HN 0.212 nan 8.360 nan 0.000 0.402 34 L N 4.699 125.909 121.223 -0.023 0.000 2.513 34 L HA 0.072 4.413 4.340 0.001 0.000 0.272 34 L C -1.729 175.143 176.870 0.003 0.000 1.187 34 L CA -0.700 54.137 54.840 -0.005 0.000 0.895 34 L CB -0.647 41.422 42.059 0.016 0.000 1.147 34 L HN 0.265 nan 8.230 nan 0.000 0.483 35 P HA 0.046 nan 4.420 nan 0.000 0.269 35 P C -0.900 176.411 177.300 0.018 0.000 1.215 35 P CA -0.355 62.752 63.100 0.011 0.000 0.780 35 P CB 0.528 32.236 31.700 0.013 0.000 0.898 36 K N 2.297 122.709 120.400 0.020 0.000 2.248 36 K HA 0.220 4.540 4.320 0.001 0.000 0.281 36 K C 0.689 177.303 176.600 0.023 0.000 1.054 36 K CA -0.564 55.735 56.287 0.021 0.000 0.903 36 K CB 1.049 33.561 32.500 0.020 0.000 1.077 36 K HN 0.498 nan 8.250 nan 0.000 0.474 37 R N 2.932 123.446 120.500 0.023 0.000 2.640 37 R HA -0.017 4.323 4.340 0.001 0.000 0.270 37 R C -0.209 176.105 176.300 0.023 0.000 1.024 37 R CA 0.127 56.242 56.100 0.025 0.000 1.085 37 R CB 0.502 30.818 30.300 0.026 0.000 0.963 37 R HN 0.510 nan 8.270 nan 0.000 0.426 38 R N 1.215 121.729 120.500 0.024 0.000 2.640 38 R HA -0.029 4.312 4.340 0.001 0.000 0.270 38 R C 0.997 177.309 176.300 0.020 0.000 1.024 38 R CA 0.904 57.016 56.100 0.021 0.000 1.085 38 R CB 0.476 30.789 30.300 0.021 0.000 0.963 38 R HN 0.798 nan 8.270 nan 0.000 0.426 39 T N -2.870 111.693 114.554 0.015 0.000 2.975 39 T HA 0.099 4.449 4.350 0.001 0.000 0.257 39 T C 0.624 175.328 174.700 0.007 0.000 1.003 39 T CA -0.343 61.764 62.100 0.012 0.000 0.932 39 T CB 0.444 69.318 68.868 0.009 0.000 1.087 39 T HN 0.194 nan 8.240 nan 0.000 0.512 40 V N 3.920 123.836 119.914 0.004 0.000 2.421 40 V HA 0.235 4.356 4.120 0.001 0.000 0.271 40 V C 0.617 176.713 176.094 0.002 0.000 1.031 40 V CA -0.486 61.811 62.300 -0.005 0.000 1.032 40 V CB -0.319 31.497 31.823 -0.012 0.000 1.009 40 V HN 0.464 nan 8.190 nan 0.000 0.477 41 L N 4.821 126.043 121.223 -0.001 0.000 2.467 41 L HA 0.600 4.940 4.340 0.001 0.000 0.270 41 L C 0.925 177.799 176.870 0.006 0.000 1.205 41 L CA 0.587 55.429 54.840 0.005 0.000 0.828 41 L CB 0.473 42.532 42.059 0.001 0.000 1.101 41 L HN 0.810 nan 8.230 nan 0.000 0.479 42 G N 1.638 110.446 108.800 0.013 0.000 2.600 42 G HA2 0.341 4.302 3.960 0.001 0.000 0.293 42 G HA3 0.341 4.302 3.960 0.001 0.000 0.293 42 G C -1.835 173.076 174.900 0.018 0.000 1.408 42 G CA -0.775 44.337 45.100 0.020 0.000 0.782 42 G HN 0.627 nan 8.290 nan 0.000 0.482 43 N N -0.874 117.840 118.700 0.023 0.000 2.321 43 N HA 0.531 5.272 4.740 0.001 0.000 0.299 43 N C -0.491 175.040 175.510 0.036 0.000 1.048 43 N CA -0.668 52.391 53.050 0.016 0.000 0.836 43 N CB 2.951 41.441 38.487 0.005 0.000 1.269 43 N HN 0.297 nan 8.380 nan 0.000 0.486 44 V N 3.157 123.093 119.914 0.036 0.000 2.614 44 V HA 0.275 4.395 4.120 0.001 0.000 0.291 44 V C 0.183 176.325 176.094 0.079 0.000 1.049 44 V CA -0.126 62.217 62.300 0.071 0.000 1.038 44 V CB 0.370 32.245 31.823 0.087 0.000 0.980 44 V HN 0.469 nan 8.190 nan 0.000 0.481 45 L N 5.394 126.700 121.223 0.139 0.000 2.323 45 L HA 0.890 5.231 4.340 0.001 0.000 0.265 45 L C -0.453 176.572 176.870 0.260 0.000 1.012 45 L CA -0.896 54.040 54.840 0.160 0.000 0.820 45 L CB 2.165 44.302 42.059 0.130 0.000 1.334 45 L HN 0.588 nan 8.230 nan 0.000 0.427 46 V N -1.435 118.614 119.914 0.226 0.000 3.181 46 V HA 0.901 5.021 4.120 0.001 0.000 0.308 46 V C -0.771 175.465 176.094 0.236 0.000 1.214 46 V CA -0.993 61.461 62.300 0.256 0.000 1.053 46 V CB 1.684 33.623 31.823 0.193 0.000 1.069 46 V HN 1.124 nan 8.190 nan 0.000 0.441 47 C N -0.483 118.968 119.300 0.252 0.000 3.289 47 C HA 1.017 5.477 4.460 0.001 0.000 0.354 47 C C 0.236 175.341 174.990 0.190 0.000 1.201 47 C CA 0.337 59.471 59.018 0.193 0.000 1.199 47 C CB 0.786 28.639 27.740 0.188 0.000 1.511 47 C HN 3.199 nan 8.230 nan 0.000 0.506 48 G N 2.485 111.370 108.800 0.141 0.000 2.396 48 G HA2 0.157 4.117 3.960 0.001 0.000 0.254 48 G HA3 0.157 4.117 3.960 0.001 0.000 0.254 48 G C -1.392 173.573 174.900 0.109 0.000 1.248 48 G CA -0.447 44.731 45.100 0.130 0.000 1.033 48 G HN 1.248 nan 8.290 nan 0.000 0.502 49 N N 0.764 119.527 118.700 0.105 0.000 2.520 49 N HA 0.509 5.249 4.740 0.001 0.000 0.273 49 N C 0.748 176.301 175.510 0.072 0.000 1.155 49 N CA 0.645 53.741 53.050 0.077 0.000 0.967 49 N CB 1.435 39.962 38.487 0.066 0.000 1.092 49 N HN 1.328 nan 8.380 nan 0.000 0.457 50 G N 0.403 109.230 108.800 0.045 0.000 4.543 50 G HA2 0.046 4.006 3.960 0.001 0.000 0.286 50 G HA3 0.046 4.006 3.960 0.001 0.000 0.286 50 G C 0.285 175.198 174.900 0.022 0.000 1.112 50 G CA -0.397 44.718 45.100 0.025 0.000 0.870 50 G HN 0.371 nan 8.290 nan 0.000 0.540 51 D N 0.633 121.049 120.400 0.026 0.000 2.149 51 D HA -0.135 4.505 4.640 0.001 0.000 0.198 51 D C 2.546 178.860 176.300 0.023 0.000 0.990 51 D CA 1.718 55.733 54.000 0.024 0.000 0.839 51 D CB 0.208 41.025 40.800 0.027 0.000 0.948 51 D HN 0.449 nan 8.370 nan 0.000 0.460 52 V N -3.180 116.748 119.914 0.023 0.000 3.342 52 V HA 0.564 4.684 4.120 0.001 0.000 0.322 52 V C 1.139 177.252 176.094 0.032 0.000 1.370 52 V CA 0.244 62.559 62.300 0.025 0.000 1.170 52 V CB -0.039 31.801 31.823 0.027 0.000 1.101 52 V HN 0.196 nan 8.190 nan 0.000 0.442 53 G N 1.850 110.669 108.800 0.031 0.000 2.160 53 G HA2 -0.277 3.683 3.960 0.001 0.000 0.244 53 G HA3 -0.277 3.683 3.960 0.001 0.000 0.244 53 G C 0.678 175.639 174.900 0.102 0.000 1.022 53 G CA 0.532 45.665 45.100 0.055 0.000 0.741 53 G HN 0.864 nan 8.290 nan 0.000 0.508 54 Q N -0.449 119.360 119.800 0.015 0.000 2.444 54 Q HA 0.226 4.566 4.340 0.001 0.000 0.206 54 Q C 2.021 178.016 176.000 -0.009 0.000 0.948 54 Q CA 0.585 56.328 55.803 -0.100 0.000 0.946 54 Q CB 0.007 28.471 28.738 -0.457 0.000 1.027 54 Q HN 0.613 nan 8.270 nan 0.000 0.513 55 L N -0.002 121.265 121.223 0.073 0.000 2.554 55 L HA 0.245 4.585 4.340 0.001 0.000 0.225 55 L C 1.111 177.972 176.870 -0.014 0.000 1.104 55 L CA 0.403 55.293 54.840 0.083 0.000 0.866 55 L CB -0.118 41.964 42.059 0.037 0.000 1.047 55 L HN 0.422 nan 8.230 nan 0.000 0.468 56 G N 1.259 110.013 108.800 -0.077 0.000 2.258 56 G HA2 -0.297 3.664 3.960 0.001 0.000 0.274 56 G HA3 -0.297 3.664 3.960 0.001 0.000 0.274 56 G C 0.401 175.089 174.900 -0.354 0.000 1.021 56 G CA 0.277 45.053 45.100 -0.540 0.000 0.798 56 G HN 0.358 nan 8.290 nan 0.000 0.507 57 L N 0.301 121.425 121.223 -0.165 0.000 3.096 57 L HA 0.524 4.865 4.340 0.001 0.000 0.247 57 L C 1.413 178.238 176.870 -0.076 0.000 1.321 57 L CA -0.055 54.715 54.840 -0.117 0.000 1.044 57 L CB -0.240 41.775 42.059 -0.073 0.000 1.434 57 L HN 0.859 nan 8.230 nan 0.000 0.533 58 G N 1.820 110.573 108.800 -0.077 0.000 2.741 58 G HA2 -0.274 3.686 3.960 0.001 0.000 0.222 58 G HA3 -0.274 3.686 3.960 0.001 0.000 0.222 58 G C 0.353 175.238 174.900 -0.025 0.000 1.364 58 G CA 0.226 45.298 45.100 -0.045 0.000 0.866 58 G HN 0.704 nan 8.290 nan 0.000 0.555 59 E N -1.190 119.001 120.200 -0.015 0.000 2.501 59 E HA 0.285 4.635 4.350 0.001 0.000 0.201 59 E C 0.197 176.794 176.600 -0.004 0.000 1.016 59 E CA 0.422 56.819 56.400 -0.005 0.000 0.920 59 E CB 0.483 30.183 29.700 -0.000 0.000 1.023 59 E HN 0.296 nan 8.360 nan 0.000 0.474 60 D N 0.907 121.303 120.400 -0.008 0.000 2.398 60 D HA 0.260 4.901 4.640 0.001 0.000 0.210 60 D C -0.101 176.196 176.300 -0.004 0.000 1.094 60 D CA 0.058 54.055 54.000 -0.005 0.000 0.839 60 D CB 0.751 41.546 40.800 -0.008 0.000 0.963 60 D HN 0.262 nan 8.370 nan 0.000 0.506 61 I N 1.478 122.045 120.570 -0.006 0.000 2.411 61 I HA 0.217 4.387 4.170 0.001 0.000 0.284 61 I C 0.791 176.911 176.117 0.005 0.000 1.012 61 I CA -0.321 60.978 61.300 -0.002 0.000 1.119 61 I CB 2.091 40.085 38.000 -0.009 0.000 1.261 61 I HN -0.289 nan 8.210 nan 0.000 0.448 62 L N 4.775 126.004 121.223 0.011 0.000 2.638 62 L HA 0.386 4.726 4.340 0.001 0.000 0.232 62 L C 0.493 177.378 176.870 0.026 0.000 1.099 62 L CA 0.318 55.169 54.840 0.018 0.000 0.883 62 L CB 0.405 42.475 42.059 0.017 0.000 1.136 62 L HN 0.592 nan 8.230 nan 0.000 0.492 63 E N 0.486 120.701 120.200 0.025 0.000 2.352 63 E HA 0.408 4.758 4.350 0.001 0.000 0.280 63 E C -1.209 175.411 176.600 0.033 0.000 0.930 63 E CA -0.724 55.696 56.400 0.034 0.000 0.765 63 E CB 1.957 31.675 29.700 0.030 0.000 1.219 63 E HN -0.131 nan 8.360 nan 0.000 0.434 64 R N 3.271 123.798 120.500 0.045 0.000 2.514 64 R HA 0.296 4.636 4.340 0.001 0.000 0.296 64 R C -0.121 176.208 176.300 0.049 0.000 1.012 64 R CA -0.538 55.587 56.100 0.042 0.000 0.897 64 R CB 1.542 31.870 30.300 0.047 0.000 1.184 64 R HN 0.605 nan 8.270 nan 0.000 0.440 65 K N 1.051 121.471 120.400 0.035 0.000 2.379 65 K HA 0.150 4.471 4.320 0.001 0.000 0.194 65 K C 0.281 176.896 176.600 0.025 0.000 1.031 65 K CA 0.381 56.688 56.287 0.034 0.000 1.037 65 K CB 0.456 32.970 32.500 0.024 0.000 0.824 65 K HN 0.029 nan 8.250 nan 0.000 0.516 66 R N 0.690 121.198 120.500 0.014 0.000 2.750 66 R HA 0.359 4.700 4.340 0.001 0.000 0.281 66 R C -0.836 175.456 176.300 -0.013 0.000 0.972 66 R CA -0.660 55.434 56.100 -0.010 0.000 0.912 66 R CB 0.951 31.239 30.300 -0.020 0.000 1.187 66 R HN -0.062 nan 8.270 nan 0.000 0.464 67 L N 2.001 123.188 121.223 -0.059 0.000 2.601 67 L HA 0.089 4.429 4.340 0.001 0.000 0.277 67 L C -0.233 176.622 176.870 -0.025 0.000 1.219 67 L CA 0.839 55.639 54.840 -0.066 0.000 0.915 67 L CB 0.198 42.134 42.059 -0.204 0.000 1.160 67 L HN 0.546 nan 8.230 nan 0.000 0.494 68 S N 3.972 119.681 115.700 0.015 0.000 2.526 68 S HA 0.531 5.001 4.470 0.001 0.000 0.293 68 S C -2.381 172.224 174.600 0.009 0.000 1.092 68 S CA -1.222 56.982 58.200 0.006 0.000 0.980 68 S CB 2.346 65.550 63.200 0.007 0.000 1.048 68 S HN 0.372 nan 8.310 nan 0.000 0.483 69 P HA 0.244 nan 4.420 nan 0.000 0.272 69 P C -1.215 176.061 177.300 -0.041 0.000 1.223 69 P CA -0.376 62.713 63.100 -0.018 0.000 0.784 69 P CB 0.446 32.129 31.700 -0.027 0.000 0.923 70 V N 2.033 121.914 119.914 -0.056 0.000 2.349 70 V HA 0.536 4.656 4.120 0.001 0.000 0.284 70 V C 0.311 176.326 176.094 -0.132 0.000 1.014 70 V CA -0.748 61.479 62.300 -0.121 0.000 0.826 70 V CB 0.951 32.679 31.823 -0.157 0.000 1.009 70 V HN 0.659 nan 8.190 nan 0.000 0.431 71 A N 3.329 126.067 122.820 -0.136 0.000 2.304 71 A HA 0.791 5.111 4.320 0.001 0.000 0.271 71 A C 1.315 178.800 177.584 -0.165 0.000 1.091 71 A CA 0.534 52.495 52.037 -0.127 0.000 0.812 71 A CB 0.703 19.645 19.000 -0.097 0.000 1.056 71 A HN 1.966 nan 8.150 nan 0.000 0.489 72 G N -0.321 108.380 108.800 -0.165 0.000 2.253 72 G HA2 -0.146 3.814 3.960 0.001 0.000 0.209 72 G HA3 -0.146 3.814 3.960 0.001 0.000 0.209 72 G C 0.004 174.694 174.900 -0.350 0.000 0.997 72 G CA 0.049 45.029 45.100 -0.200 0.000 0.640 72 G HN 0.833 nan 8.290 nan 0.000 0.496 73 I N 3.448 123.800 120.570 -0.363 0.000 2.330 73 I HA 0.391 4.562 4.170 0.001 0.000 0.289 73 I C -2.024 173.921 176.117 -0.286 0.000 1.001 73 I CA -2.086 58.895 61.300 -0.531 0.000 1.193 73 I CB 1.748 39.525 38.000 -0.371 0.000 1.345 73 I HN -0.053 nan 8.210 nan 0.000 0.461 74 P HA 0.217 nan 4.420 nan 0.000 0.293 74 P C -0.862 176.422 177.300 -0.027 0.000 1.300 74 P CA -0.140 62.907 63.100 -0.088 0.000 0.792 74 P CB 0.871 32.549 31.700 -0.037 0.000 0.925 75 D N 0.397 120.787 120.400 -0.016 0.000 2.927 75 D HA -0.152 4.489 4.640 0.001 0.000 0.236 75 D C 0.146 176.461 176.300 0.025 0.000 1.163 75 D CA 1.003 55.008 54.000 0.007 0.000 0.801 75 D CB -1.115 39.696 40.800 0.018 0.000 0.975 75 D HN 0.593 nan 8.370 nan 0.000 0.413 76 A N 0.411 123.242 122.820 0.019 0.000 2.354 76 A HA 0.540 4.861 4.320 0.001 0.000 0.269 76 A C 1.446 179.054 177.584 0.040 0.000 1.109 76 A CA 0.062 52.124 52.037 0.042 0.000 0.800 76 A CB 1.095 20.118 19.000 0.039 0.000 1.045 76 A HN 0.649 nan 8.150 nan 0.000 0.489 77 V N -1.807 118.136 119.914 0.048 0.000 3.562 77 V HA 0.365 4.485 4.120 0.001 0.000 0.270 77 V C 0.013 176.129 176.094 0.036 0.000 1.418 77 V CA 0.607 62.929 62.300 0.037 0.000 1.033 77 V CB 0.187 32.030 31.823 0.035 0.000 0.820 77 V HN 0.705 nan 8.190 nan 0.000 0.441 78 D N 0.352 120.777 120.400 0.042 0.000 2.736 78 D HA 0.558 5.198 4.640 0.001 0.000 0.223 78 D C -1.100 175.219 176.300 0.031 0.000 1.231 78 D CA -0.272 53.746 54.000 0.030 0.000 0.818 78 D CB 2.778 43.594 40.800 0.028 0.000 1.587 78 D HN 0.483 nan 8.370 nan 0.000 0.463 79 I N -1.148 119.425 120.570 0.005 0.000 2.957 79 I HA 0.834 5.004 4.170 0.001 0.000 0.310 79 I C -0.744 175.342 176.117 -0.050 0.000 1.063 79 I CA -0.740 60.552 61.300 -0.014 0.000 1.033 79 I CB 2.309 40.290 38.000 -0.031 0.000 1.230 79 I HN 0.220 nan 8.210 nan 0.000 0.447 80 S N 2.323 117.974 115.700 -0.082 0.000 2.652 80 S HA 0.723 5.193 4.470 0.001 0.000 0.273 80 S C -0.944 173.543 174.600 -0.189 0.000 1.172 80 S CA -0.352 57.776 58.200 -0.120 0.000 1.009 80 S CB 1.174 64.319 63.200 -0.092 0.000 1.094 80 S HN 1.088 nan 8.310 nan 0.000 0.471 81 A N 3.680 126.371 122.820 -0.215 0.000 2.274 81 A HA 0.830 5.151 4.320 0.001 0.000 0.309 81 A C 0.759 178.155 177.584 -0.313 0.000 1.226 81 A CA -0.021 51.870 52.037 -0.244 0.000 0.853 81 A CB 0.546 19.378 19.000 -0.279 0.000 1.146 81 A HN 1.023 nan 8.150 nan 0.000 0.518 82 G N 0.870 109.402 108.800 -0.446 0.000 2.606 82 G HA2 0.457 4.418 3.960 0.001 0.000 0.262 82 G HA3 0.457 4.418 3.960 0.001 0.000 0.262 82 G C 0.983 175.751 174.900 -0.221 0.000 1.394 82 G CA 0.075 44.873 45.100 -0.503 0.000 1.044 82 G HN 1.004 nan 8.290 nan 0.000 0.553 83 G N -0.797 107.933 108.800 -0.116 0.000 2.414 83 G HA2 -0.025 3.935 3.960 0.001 0.000 0.215 83 G HA3 -0.025 3.935 3.960 0.001 0.000 0.215 83 G C 1.088 176.050 174.900 0.102 0.000 1.188 83 G CA 0.812 45.910 45.100 -0.002 0.000 0.783 83 G HN 0.338 nan 8.290 nan 0.000 0.537 84 M N 1.194 120.870 119.600 0.127 0.000 2.603 84 M HA 0.277 4.757 4.480 0.001 0.000 0.380 84 M C -0.136 176.210 176.300 0.077 0.000 1.158 84 M CA -0.079 55.287 55.300 0.110 0.000 0.921 84 M CB 0.035 32.691 32.600 0.093 0.000 1.417 84 M HN 0.568 nan 8.290 nan 0.000 0.523 85 H N -1.526 117.495 119.070 -0.082 0.000 2.933 85 H HA 0.619 5.176 4.556 0.001 0.000 0.310 85 H C -1.565 173.614 175.328 -0.249 0.000 1.351 85 H CA -0.675 55.252 56.048 -0.201 0.000 1.137 85 H CB 1.065 30.741 29.762 -0.142 0.000 1.853 85 H HN 0.021 nan 8.280 nan 0.000 0.539 86 N N 0.155 118.572 118.700 -0.471 0.000 2.329 86 N HA 0.412 5.152 4.740 0.001 0.000 0.282 86 N C -1.031 174.257 175.510 -0.369 0.000 1.198 86 N CA -0.578 52.143 53.050 -0.548 0.000 0.790 86 N CB 3.244 41.284 38.487 -0.746 0.000 1.579 86 N HN 0.399 nan 8.380 nan 0.000 0.475 87 L N 0.919 122.026 121.223 -0.194 0.000 2.354 87 L HA 0.748 5.088 4.340 0.001 0.000 0.269 87 L C -0.646 176.233 176.870 0.015 0.000 1.005 87 L CA -1.057 53.772 54.840 -0.018 0.000 0.819 87 L CB 2.180 44.280 42.059 0.067 0.000 1.311 87 L HN 0.143 nan 8.230 nan 0.000 0.423 88 V N 2.558 122.543 119.914 0.119 0.000 2.760 88 V HA 0.458 4.579 4.120 0.001 0.000 0.309 88 V C -0.844 175.355 176.094 0.176 0.000 1.077 88 V CA -0.565 61.827 62.300 0.153 0.000 0.910 88 V CB 2.451 34.409 31.823 0.225 0.000 1.008 88 V HN 0.449 nan 8.190 nan 0.000 0.424 89 L N 4.175 125.475 121.223 0.130 0.000 2.329 89 L HA 0.861 5.202 4.340 0.001 0.000 0.279 89 L C 0.477 177.420 176.870 0.121 0.000 1.014 89 L CA 0.426 55.337 54.840 0.118 0.000 0.814 89 L CB 2.113 44.218 42.059 0.078 0.000 1.257 89 L HN 0.975 nan 8.230 nan 0.000 0.424 90 T N 0.491 115.124 114.554 0.132 0.000 2.936 90 T HA 0.521 4.872 4.350 0.001 0.000 0.282 90 T C 1.103 175.847 174.700 0.072 0.000 1.003 90 T CA -0.070 62.101 62.100 0.117 0.000 1.005 90 T CB 1.190 70.163 68.868 0.174 0.000 1.097 90 T HN 0.673 nan 8.240 nan 0.000 0.532 91 K N 0.551 120.985 120.400 0.056 0.000 2.152 91 K HA -0.071 4.250 4.320 0.001 0.000 0.206 91 K C 2.473 179.093 176.600 0.034 0.000 1.048 91 K CA 2.129 58.439 56.287 0.038 0.000 0.933 91 K CB -1.474 31.043 32.500 0.029 0.000 0.721 91 K HN 0.889 nan 8.250 nan 0.000 0.447 92 S N -2.284 113.440 115.700 0.040 0.000 2.527 92 S HA 0.350 4.820 4.470 0.001 0.000 0.222 92 S C 1.780 176.392 174.600 0.020 0.000 0.985 92 S CA 0.859 59.075 58.200 0.028 0.000 0.921 92 S CB 0.143 63.361 63.200 0.029 0.000 0.772 92 S HN 1.611 nan 8.310 nan 0.000 0.529 93 G N 0.780 109.597 108.800 0.029 0.000 2.184 93 G HA2 -0.150 3.810 3.960 0.001 0.000 0.206 93 G HA3 -0.150 3.810 3.960 0.001 0.000 0.206 93 G C -0.505 174.396 174.900 0.001 0.000 0.995 93 G CA -0.101 45.009 45.100 0.017 0.000 0.651 93 G HN 0.501 nan 8.290 nan 0.000 0.511 94 D N 0.274 120.677 120.400 0.004 0.000 2.339 94 D HA 0.519 5.159 4.640 0.001 0.000 0.245 94 D C 0.726 176.997 176.300 -0.048 0.000 1.115 94 D CA 0.333 54.294 54.000 -0.065 0.000 0.917 94 D CB 1.227 41.976 40.800 -0.087 0.000 1.192 94 D HN 0.299 nan 8.370 nan 0.000 0.428 95 I N 1.907 122.378 120.570 -0.164 0.000 2.406 95 I HA 0.209 4.380 4.170 0.001 0.000 0.290 95 I C -0.793 175.199 176.117 -0.209 0.000 0.999 95 I CA -0.775 60.483 61.300 -0.070 0.000 1.124 95 I CB 0.933 38.933 38.000 -0.001 0.000 1.289 95 I HN 0.159 nan 8.210 nan 0.000 0.441 96 Y N 3.912 124.253 120.300 0.068 0.000 2.409 96 Y HA 0.523 5.074 4.550 0.002 0.000 0.339 96 Y C 0.481 176.465 175.900 0.139 0.000 1.033 96 Y CA -0.463 57.697 58.100 0.101 0.000 1.094 96 Y CB 2.139 40.676 38.460 0.129 0.000 1.210 96 Y HN 0.563 nan 8.280 nan 0.000 0.456 97 S N 2.850 118.723 115.700 0.289 0.000 2.599 97 S HA 0.924 5.395 4.470 0.001 0.000 0.287 97 S C -1.263 173.519 174.600 0.303 0.000 1.105 97 S CA -0.784 57.522 58.200 0.176 0.000 0.899 97 S CB 2.022 65.302 63.200 0.133 0.000 1.100 97 S HN 0.642 nan 8.310 nan 0.000 0.482 98 F N -2.266 117.751 119.950 0.112 0.000 2.708 98 F HA 0.870 5.397 4.527 0.000 0.000 0.309 98 F C -0.061 175.775 175.800 0.061 0.000 1.120 98 F CA -0.007 58.031 58.000 0.064 0.000 0.978 98 F CB 0.944 39.966 39.000 0.036 0.000 1.283 98 F HN 1.364 nan 8.300 nan 0.000 0.439 99 G N -0.389 108.525 108.800 0.189 0.000 2.293 99 G HA2 0.185 4.146 3.960 0.001 0.000 0.282 99 G HA3 0.185 4.146 3.960 0.001 0.000 0.282 99 G C -1.338 173.601 174.900 0.064 0.000 1.299 99 G CA -0.569 44.587 45.100 0.094 0.000 1.018 99 G HN 1.504 nan 8.290 nan 0.000 0.478 100 C N 0.685 120.014 119.300 0.048 0.000 2.590 100 C HA 0.516 4.976 4.460 0.001 0.000 0.411 100 C C 1.292 176.274 174.990 -0.014 0.000 1.420 100 C CA 0.763 59.797 59.018 0.026 0.000 1.643 100 C CB -0.738 27.023 27.740 0.034 0.000 2.528 100 C HN 0.763 nan 8.230 nan 0.000 0.606 101 N N 2.428 121.121 118.700 -0.012 0.000 2.282 101 N HA 0.173 4.913 4.740 0.001 0.000 0.240 101 N C 0.677 176.175 175.510 -0.019 0.000 1.182 101 N CA -0.058 52.973 53.050 -0.031 0.000 0.874 101 N CB 0.001 38.480 38.487 -0.013 0.000 1.126 101 N HN 0.681 nan 8.380 nan 0.000 0.516 102 D N 0.113 120.507 120.400 -0.011 0.000 2.351 102 D HA -0.070 4.570 4.640 0.001 0.000 0.216 102 D C 0.764 177.061 176.300 -0.006 0.000 0.968 102 D CA 1.028 55.026 54.000 -0.002 0.000 0.899 102 D CB 0.401 41.205 40.800 0.007 0.000 0.907 102 D HN 0.369 nan 8.370 nan 0.000 0.514 103 E N -1.290 118.899 120.200 -0.019 0.000 2.601 103 E HA 0.244 4.594 4.350 0.001 0.000 0.219 103 E C 1.177 177.765 176.600 -0.019 0.000 0.964 103 E CA 0.282 56.670 56.400 -0.021 0.000 1.050 103 E CB 1.181 30.863 29.700 -0.029 0.000 1.068 103 E HN 0.170 nan 8.360 nan 0.000 0.496 104 G N 1.600 110.390 108.800 -0.017 0.000 2.131 104 G HA2 -0.319 3.642 3.960 0.001 0.000 0.223 104 G HA3 -0.319 3.642 3.960 0.001 0.000 0.223 104 G C 1.120 176.066 174.900 0.076 0.000 0.990 104 G CA 0.466 45.579 45.100 0.021 0.000 0.671 104 G HN 0.372 nan 8.290 nan 0.000 0.521 105 A N -0.455 122.325 122.820 -0.065 0.000 2.125 105 A HA 0.312 4.633 4.320 0.001 0.000 0.219 105 A C 2.317 179.874 177.584 -0.045 0.000 1.156 105 A CA 1.703 53.599 52.037 -0.235 0.000 0.671 105 A CB -0.204 18.358 19.000 -0.730 0.000 0.794 105 A HN 0.810 nan 8.150 nan 0.000 0.459 106 L N -1.610 119.621 121.223 0.013 0.000 2.307 106 L HA 0.157 4.498 4.340 0.001 0.000 0.211 106 L C 1.693 178.549 176.870 -0.024 0.000 1.099 106 L CA 0.560 55.437 54.840 0.062 0.000 0.816 106 L CB -0.536 41.527 42.059 0.007 0.000 0.952 106 L HN 0.543 nan 8.230 nan 0.000 0.455 107 G N 1.927 110.652 108.800 -0.124 0.000 2.246 107 G HA2 -0.280 3.680 3.960 0.001 0.000 0.273 107 G HA3 -0.280 3.680 3.960 0.001 0.000 0.273 107 G C 0.143 174.810 174.900 -0.388 0.000 1.055 107 G CA 0.629 45.395 45.100 -0.556 0.000 0.851 107 G HN 0.600 nan 8.290 nan 0.000 0.500 108 R N -2.712 117.671 120.500 -0.195 0.000 2.712 108 R HA 0.657 4.997 4.340 0.001 0.000 0.272 108 R C -0.354 175.897 176.300 -0.081 0.000 1.032 108 R CA -0.431 55.581 56.100 -0.146 0.000 0.874 108 R CB 0.056 30.276 30.300 -0.134 0.000 1.256 108 R HN 0.559 nan 8.270 nan 0.000 0.468 109 D N 0.351 120.711 120.400 -0.066 0.000 2.368 109 D HA 0.074 4.714 4.640 0.001 0.000 0.268 109 D C 0.444 176.730 176.300 -0.025 0.000 1.298 109 D CA 0.531 54.506 54.000 -0.041 0.000 0.938 109 D CB 0.930 41.707 40.800 -0.038 0.000 1.101 109 D HN 0.528 nan 8.370 nan 0.000 0.509 110 T N 0.836 115.380 114.554 -0.017 0.000 3.278 110 T HA 0.150 4.500 4.350 0.001 0.000 0.251 110 T C 1.864 176.562 174.700 -0.003 0.000 1.039 110 T CA 0.790 62.888 62.100 -0.004 0.000 0.935 110 T CB -0.477 68.391 68.868 0.000 0.000 1.034 110 T HN 0.366 nan 8.240 nan 0.000 0.575 111 S N 1.061 116.756 115.700 -0.007 0.000 2.343 111 S HA 0.050 4.521 4.470 0.001 0.000 0.219 111 S C 1.401 175.999 174.600 -0.003 0.000 1.033 111 S CA 1.261 59.458 58.200 -0.006 0.000 1.014 111 S CB -0.544 62.650 63.200 -0.009 0.000 0.915 111 S HN 0.922 nan 8.310 nan 0.000 0.435 112 E N 1.669 121.867 120.200 -0.003 0.000 2.459 112 E HA 0.322 4.673 4.350 0.001 0.000 0.264 112 E C -0.091 176.510 176.600 0.001 0.000 1.055 112 E CA 0.361 56.760 56.400 -0.002 0.000 0.957 112 E CB -0.908 28.791 29.700 -0.002 0.000 0.952 112 E HN 0.616 nan 8.360 nan 0.000 0.448 113 D N 0.189 120.589 120.400 0.001 0.000 2.425 113 D HA 0.479 5.119 4.640 0.001 0.000 0.247 113 D C 1.313 177.615 176.300 0.003 0.000 1.147 113 D CA 0.482 54.483 54.000 0.002 0.000 0.879 113 D CB 0.127 40.928 40.800 0.001 0.000 1.179 113 D HN 1.881 nan 8.370 nan 0.000 0.456 114 G N 0.920 109.723 108.800 0.005 0.000 2.323 114 G HA2 -0.115 3.845 3.960 0.001 0.000 0.292 114 G HA3 -0.115 3.845 3.960 0.001 0.000 0.292 114 G C 1.085 175.990 174.900 0.008 0.000 1.040 114 G CA 1.393 46.496 45.100 0.006 0.000 0.942 114 G HN 1.708 nan 8.290 nan 0.000 0.506 115 S N -1.090 114.618 115.700 0.013 0.000 2.511 115 S HA 0.142 4.612 4.470 0.001 0.000 0.214 115 S C 1.701 176.324 174.600 0.038 0.000 0.997 115 S CA 0.788 58.999 58.200 0.019 0.000 0.908 115 S CB 0.282 63.490 63.200 0.013 0.000 0.803 115 S HN 0.645 nan 8.310 nan 0.000 0.504 116 E N 2.513 122.738 120.200 0.042 0.000 2.442 116 E HA 0.021 4.371 4.350 0.001 0.000 0.195 116 E C 1.226 177.888 176.600 0.103 0.000 1.030 116 E CA 0.955 57.397 56.400 0.069 0.000 0.869 116 E CB -0.583 29.146 29.700 0.049 0.000 0.857 116 E HN 0.621 nan 8.360 nan 0.000 0.505 117 S N -0.611 115.127 115.700 0.064 0.000 2.577 117 S HA 0.360 4.830 4.470 0.001 0.000 0.219 117 S C 0.672 175.264 174.600 -0.014 0.000 0.962 117 S CA 0.069 58.299 58.200 0.050 0.000 0.921 117 S CB -0.303 62.908 63.200 0.018 0.000 0.789 117 S HN 0.415 nan 8.310 nan 0.000 0.497 118 K N 1.529 121.928 120.400 -0.002 0.000 2.468 118 K HA 0.764 5.084 4.320 0.001 0.000 0.252 118 K C -3.660 172.935 176.600 -0.008 0.000 0.932 118 K CA -2.335 53.900 56.287 -0.087 0.000 0.794 118 K CB 0.089 32.553 32.500 -0.061 0.000 1.241 118 K HN 0.075 nan 8.250 nan 0.000 0.428 119 P HA 0.258 nan 4.420 nan 0.000 0.267 119 P C -1.004 176.428 177.300 0.221 0.000 1.209 119 P CA 0.263 63.447 63.100 0.141 0.000 0.763 119 P CB 0.745 32.414 31.700 -0.051 0.000 0.816 120 D N 1.737 122.340 120.400 0.338 0.000 2.552 120 D HA 0.407 5.048 4.640 0.001 0.000 0.239 120 D C -1.117 175.291 176.300 0.180 0.000 1.139 120 D CA -0.683 53.495 54.000 0.296 0.000 0.914 120 D CB 1.349 42.223 40.800 0.123 0.000 1.461 120 D HN 0.017 nan 8.370 nan 0.000 0.462 121 L N 1.163 122.350 121.223 -0.060 0.000 2.436 121 L HA 0.473 4.813 4.340 0.001 0.000 0.265 121 L C -0.433 176.265 176.870 -0.288 0.000 1.168 121 L CA 0.094 54.672 54.840 -0.438 0.000 0.815 121 L CB 0.472 42.302 42.059 -0.381 0.000 1.109 121 L HN 0.350 nan 8.230 nan 0.000 0.462 122 I N 2.327 122.687 120.570 -0.351 0.000 2.493 122 I HA 0.224 4.394 4.170 0.001 0.000 0.298 122 I C -0.795 175.131 176.117 -0.318 0.000 0.998 122 I CA -0.770 60.328 61.300 -0.337 0.000 1.137 122 I CB 1.689 39.437 38.000 -0.419 0.000 1.310 122 I HN 0.511 nan 8.210 nan 0.000 0.445 123 D N 6.855 127.078 120.400 -0.295 0.000 2.365 123 D HA 0.452 5.092 4.640 0.001 0.000 0.237 123 D C -0.899 175.226 176.300 -0.292 0.000 1.190 123 D CA 0.207 54.059 54.000 -0.247 0.000 0.867 123 D CB 0.400 41.087 40.800 -0.189 0.000 1.050 123 D HN 0.269 nan 8.370 nan 0.000 0.491 124 L N 4.453 125.501 121.223 -0.292 0.000 2.341 124 L HA 0.438 4.778 4.340 0.001 0.000 0.267 124 L C -1.423 175.259 176.870 -0.314 0.000 1.009 124 L CA -2.005 52.613 54.840 -0.371 0.000 0.819 124 L CB 2.065 43.901 42.059 -0.372 0.000 1.323 124 L HN 0.232 nan 8.230 nan 0.000 0.425 125 P HA 0.085 nan 4.420 nan 0.000 0.244 125 P C 0.215 177.409 177.300 -0.177 0.000 1.211 125 P CA 0.298 63.251 63.100 -0.245 0.000 0.760 125 P CB 0.242 31.796 31.700 -0.242 0.000 0.961 126 G N -1.626 107.058 108.800 -0.194 0.000 2.393 126 G HA2 0.281 4.241 3.960 0.001 0.000 0.264 126 G HA3 0.281 4.241 3.960 0.001 0.000 0.264 126 G C -1.698 173.136 174.900 -0.110 0.000 1.221 126 G CA -0.663 44.367 45.100 -0.117 0.000 0.912 126 G HN -0.281 nan 8.290 nan 0.000 0.483 127 K N 0.194 120.556 120.400 -0.064 0.000 2.203 127 K HA 0.814 5.134 4.320 0.001 0.000 0.251 127 K C -0.033 176.556 176.600 -0.018 0.000 0.944 127 K CA -0.384 55.877 56.287 -0.044 0.000 0.829 127 K CB 1.940 34.426 32.500 -0.023 0.000 1.125 127 K HN 0.866 nan 8.250 nan 0.000 0.430 128 A N 2.331 125.150 122.820 -0.003 0.000 2.282 128 A HA 0.573 4.893 4.320 0.001 0.000 0.319 128 A C 0.807 178.413 177.584 0.037 0.000 1.121 128 A CA -0.486 51.569 52.037 0.030 0.000 0.836 128 A CB 0.445 19.477 19.000 0.054 0.000 1.146 128 A HN 0.710 nan 8.150 nan 0.000 0.494 129 L N -0.384 120.866 121.223 0.046 0.000 2.445 129 L HA 0.176 4.516 4.340 0.001 0.000 0.207 129 L C 0.013 176.909 176.870 0.042 0.000 1.053 129 L CA 0.400 55.264 54.840 0.040 0.000 0.841 129 L CB 0.178 42.259 42.059 0.037 0.000 1.074 129 L HN 0.629 nan 8.230 nan 0.000 0.479 130 C N 0.267 119.597 119.300 0.050 0.000 2.889 130 C HA 0.676 5.137 4.460 0.001 0.000 0.307 130 C C -0.245 174.778 174.990 0.055 0.000 1.251 130 C CA -1.052 57.993 59.018 0.045 0.000 1.593 130 C CB 2.111 29.872 27.740 0.036 0.000 2.104 130 C HN 0.258 nan 8.230 nan 0.000 0.476 131 I N 0.379 120.974 120.570 0.041 0.000 2.865 131 I HA 0.921 5.092 4.170 0.001 0.000 0.302 131 I C -0.493 175.621 176.117 -0.005 0.000 1.140 131 I CA -0.168 61.153 61.300 0.035 0.000 1.021 131 I CB 2.302 40.333 38.000 0.053 0.000 1.233 131 I HN 0.722 nan 8.210 nan 0.000 0.427 132 S N 2.993 118.665 115.700 -0.046 0.000 2.550 132 S HA 0.962 5.432 4.470 0.001 0.000 0.270 132 S C -0.954 173.540 174.600 -0.176 0.000 1.145 132 S CA -0.454 57.696 58.200 -0.083 0.000 0.852 132 S CB 1.831 65.004 63.200 -0.045 0.000 1.119 132 S HN 1.530 nan 8.310 nan 0.000 0.465 133 A N 0.715 123.392 122.820 -0.238 0.000 2.549 133 A HA 0.985 5.305 4.320 0.001 0.000 0.297 133 A C 0.083 177.385 177.584 -0.469 0.000 1.061 133 A CA -0.362 51.444 52.037 -0.385 0.000 0.690 133 A CB 1.207 19.999 19.000 -0.347 0.000 1.287 133 A HN 1.662 nan 8.150 nan 0.000 0.402 134 G N -0.564 107.809 108.800 -0.711 0.000 3.212 134 G HA2 0.493 4.454 3.960 0.001 0.000 0.188 134 G HA3 0.493 4.454 3.960 0.001 0.000 0.188 134 G C -0.291 174.506 174.900 -0.173 0.000 1.254 134 G CA 0.129 44.973 45.100 -0.426 0.000 0.957 134 G HN 0.458 nan 8.290 nan 0.000 0.596 135 D N -0.369 120.019 120.400 -0.020 0.000 2.149 135 D HA 0.063 4.703 4.640 0.001 0.000 0.201 135 D C 1.974 178.331 176.300 0.094 0.000 0.972 135 D CA 1.411 55.439 54.000 0.047 0.000 0.835 135 D CB 0.292 41.133 40.800 0.068 0.000 0.966 135 D HN 0.183 nan 8.370 nan 0.000 0.476 136 S N -1.014 114.737 115.700 0.085 0.000 2.900 136 S HA 0.078 4.548 4.470 0.001 0.000 0.253 136 S C 0.064 174.628 174.600 -0.061 0.000 1.029 136 S CA -0.625 57.586 58.200 0.018 0.000 1.096 136 S CB 0.665 63.885 63.200 0.033 0.000 1.067 136 S HN 0.421 nan 8.310 nan 0.000 0.610 137 H N -0.625 118.348 119.070 -0.161 0.000 2.977 137 H HA 0.799 5.355 4.556 0.000 0.000 0.350 137 H C -1.538 173.602 175.328 -0.312 0.000 1.238 137 H CA -0.673 55.166 56.048 -0.348 0.000 1.124 137 H CB 1.332 30.761 29.762 -0.555 0.000 1.866 137 H HN -0.055 nan 8.280 nan 0.000 0.550 138 S N -0.495 114.824 115.700 -0.636 0.000 2.579 138 S HA 0.833 5.303 4.470 0.001 0.000 0.272 138 S C -1.193 172.788 174.600 -1.032 0.000 1.141 138 S CA -0.185 57.528 58.200 -0.811 0.000 0.843 138 S CB 1.985 64.690 63.200 -0.825 0.000 1.122 138 S HN 1.042 nan 8.310 nan 0.000 0.468 139 A N 0.412 122.808 122.820 -0.707 0.000 2.606 139 A HA 0.892 5.212 4.320 0.001 0.000 0.293 139 A C -0.924 176.563 177.584 -0.161 0.000 1.082 139 A CA -0.722 51.045 52.037 -0.450 0.000 0.685 139 A CB 0.647 19.566 19.000 -0.135 0.000 1.284 139 A HN 1.715 nan 8.150 nan 0.000 0.408 140 C N -0.325 119.008 119.300 0.056 0.000 3.173 140 C HA 0.834 5.294 4.460 0.001 0.000 0.310 140 C C -1.310 173.780 174.990 0.166 0.000 1.306 140 C CA -0.795 58.316 59.018 0.155 0.000 1.426 140 C CB 0.638 28.545 27.740 0.279 0.000 1.800 140 C HN 1.433 nan 8.230 nan 0.000 0.470 141 L N 2.752 124.050 121.223 0.124 0.000 2.301 141 L HA 0.608 4.949 4.340 0.001 0.000 0.278 141 L C -0.139 176.797 176.870 0.109 0.000 1.022 141 L CA -0.490 54.417 54.840 0.113 0.000 0.854 141 L CB 0.391 42.490 42.059 0.068 0.000 1.226 141 L HN 0.830 nan 8.230 nan 0.000 0.429 142 L N 2.860 124.169 121.223 0.144 0.000 2.473 142 L HA 0.068 4.409 4.340 0.001 0.000 0.265 142 L C 1.348 178.259 176.870 0.068 0.000 1.243 142 L CA 0.170 55.067 54.840 0.096 0.000 0.822 142 L CB 0.343 42.469 42.059 0.111 0.000 1.101 142 L HN 0.681 nan 8.230 nan 0.000 0.507 143 E N -0.228 119.998 120.200 0.042 0.000 2.511 143 E HA -0.142 4.208 4.350 0.001 0.000 0.196 143 E C 0.220 176.843 176.600 0.039 0.000 1.066 143 E CA 0.647 57.068 56.400 0.034 0.000 0.871 143 E CB 0.169 29.881 29.700 0.020 0.000 0.863 143 E HN 0.704 nan 8.360 nan 0.000 0.520 144 D N -2.906 117.526 120.400 0.053 0.000 2.469 144 D HA 0.176 4.816 4.640 0.001 0.000 0.213 144 D C 1.074 177.410 176.300 0.060 0.000 1.135 144 D CA 0.384 54.416 54.000 0.054 0.000 0.834 144 D CB 0.851 41.685 40.800 0.056 0.000 1.009 144 D HN 0.090 nan 8.370 nan 0.000 0.507 145 G N 0.259 109.099 108.800 0.065 0.000 2.179 145 G HA2 -0.263 3.697 3.960 0.001 0.000 0.220 145 G HA3 -0.263 3.697 3.960 0.001 0.000 0.220 145 G C 0.166 175.102 174.900 0.061 0.000 0.990 145 G CA -0.495 44.638 45.100 0.055 0.000 0.646 145 G HN 0.309 nan 8.290 nan 0.000 0.517 146 R N -0.087 120.477 120.500 0.106 0.000 2.441 146 R HA 0.514 4.855 4.340 0.001 0.000 0.284 146 R C -0.218 176.180 176.300 0.163 0.000 1.070 146 R CA -0.315 55.859 56.100 0.123 0.000 1.047 146 R CB 1.610 32.060 30.300 0.251 0.000 1.016 146 R HN 0.057 nan 8.270 nan 0.000 0.477 147 V N 5.090 125.030 119.914 0.043 0.000 2.328 147 V HA 0.290 4.411 4.120 0.001 0.000 0.278 147 V C -0.581 175.517 176.094 0.007 0.000 1.021 147 V CA -0.365 61.975 62.300 0.066 0.000 0.838 147 V CB 0.564 32.383 31.823 -0.006 0.000 0.999 147 V HN 0.536 nan 8.190 nan 0.000 0.447 148 F N 3.219 123.236 119.950 0.111 0.000 2.421 148 F HA 0.804 5.329 4.527 -0.003 0.000 0.337 148 F C 0.530 176.463 175.800 0.222 0.000 1.105 148 F CA -0.240 57.878 58.000 0.196 0.000 1.049 148 F CB 1.868 41.025 39.000 0.262 0.000 1.139 148 F HN 0.550 nan 8.300 nan 0.000 0.479 149 A N 3.101 126.128 122.820 0.345 0.000 2.527 149 A HA 0.893 5.213 4.320 0.001 0.000 0.293 149 A C -1.958 175.829 177.584 0.338 0.000 1.117 149 A CA -0.656 51.424 52.037 0.072 0.000 0.723 149 A CB 1.202 20.173 19.000 -0.049 0.000 1.313 149 A HN 0.923 nan 8.150 nan 0.000 0.411 150 W N -1.069 120.234 121.300 0.006 0.000 2.959 150 W HA 0.703 5.363 4.660 0.000 0.000 0.358 150 W C 0.326 176.786 176.519 -0.099 0.000 1.228 150 W CA -0.422 56.898 57.345 -0.041 0.000 1.183 150 W CB 0.185 29.630 29.460 -0.024 0.000 1.467 150 W HN 2.213 nan 8.180 nan 0.000 0.578 151 G N 0.978 109.837 108.800 0.098 0.000 2.545 151 G HA2 0.381 4.342 3.960 0.001 0.000 0.240 151 G HA3 0.381 4.342 3.960 0.001 0.000 0.240 151 G C -0.088 174.719 174.900 -0.154 0.000 1.172 151 G CA 1.114 46.182 45.100 -0.054 0.000 0.949 151 G HN 2.513 nan 8.290 nan 0.000 0.574 152 S N -1.499 114.043 115.700 -0.264 0.000 2.636 152 S HA 0.756 5.226 4.470 0.001 0.000 0.266 152 S C -0.996 173.332 174.600 -0.453 0.000 1.147 152 S CA -0.413 57.575 58.200 -0.355 0.000 0.815 152 S CB 1.434 64.564 63.200 -0.117 0.000 1.119 152 S HN 1.397 nan 8.310 nan 0.000 0.470 153 F N 0.793 120.741 119.950 -0.003 0.000 2.509 153 F HA 0.836 5.363 4.527 -0.000 0.000 0.334 153 F C 0.714 176.535 175.800 0.034 0.000 1.060 153 F CA -0.838 57.162 58.000 0.001 0.000 0.997 153 F CB 1.322 40.291 39.000 -0.053 0.000 1.271 153 F HN 0.820 nan 8.300 nan 0.000 0.488 154 R N 1.330 121.987 120.500 0.263 0.000 2.518 154 R HA 0.262 4.602 4.340 0.001 0.000 0.287 154 R C -1.671 174.713 176.300 0.139 0.000 1.135 154 R CA -0.613 55.586 56.100 0.164 0.000 0.967 154 R CB 0.938 31.317 30.300 0.132 0.000 1.212 154 R HN 0.808 nan 8.270 nan 0.000 0.422 155 D N 2.154 122.616 120.400 0.103 0.000 2.530 155 D HA 0.070 4.710 4.640 0.001 0.000 0.282 155 D C 0.925 177.225 176.300 0.000 0.000 1.204 155 D CA -0.025 54.005 54.000 0.051 0.000 1.093 155 D CB 0.167 40.992 40.800 0.043 0.000 1.154 155 D HN 0.393 nan 8.370 nan 0.000 0.593 156 S N -1.498 114.134 115.700 -0.113 0.000 2.423 156 S HA -0.183 4.287 4.470 0.001 0.000 0.231 156 S C 1.149 175.621 174.600 -0.213 0.000 1.014 156 S CA 0.839 58.917 58.200 -0.204 0.000 0.965 156 S CB -1.009 61.989 63.200 -0.337 0.000 0.785 156 S HN 0.556 nan 8.310 nan 0.000 0.495 157 H N 1.903 120.988 119.070 0.025 0.000 2.592 157 H HA 0.507 5.063 4.556 0.000 0.000 0.291 157 H C 1.442 176.788 175.328 0.031 0.000 1.052 157 H CA 0.154 56.217 56.048 0.024 0.000 1.175 157 H CB -0.251 29.522 29.762 0.018 0.000 1.378 157 H HN 0.657 nan 8.280 nan 0.000 0.576 158 G N 0.726 109.587 108.800 0.103 0.000 2.508 158 G HA2 -0.308 3.652 3.960 0.001 0.000 0.220 158 G HA3 -0.308 3.652 3.960 0.001 0.000 0.220 158 G C -0.443 174.512 174.900 0.091 0.000 1.287 158 G CA -0.553 44.599 45.100 0.087 0.000 0.916 158 G HN 0.460 nan 8.290 nan 0.000 0.574 159 N N 0.368 119.115 118.700 0.078 0.000 2.441 159 N HA 0.464 5.204 4.740 0.001 0.000 0.251 159 N C 1.456 177.018 175.510 0.086 0.000 1.242 159 N CA 0.684 53.779 53.050 0.075 0.000 0.898 159 N CB 0.707 39.226 38.487 0.053 0.000 1.100 159 N HN 0.514 nan 8.380 nan 0.000 0.443 160 M N 0.816 120.475 119.600 0.099 0.000 2.564 160 M HA 0.274 4.755 4.480 0.001 0.000 0.254 160 M C 0.780 177.138 176.300 0.096 0.000 1.299 160 M CA 0.301 55.666 55.300 0.108 0.000 1.143 160 M CB 0.308 32.998 32.600 0.151 0.000 1.427 160 M HN 0.693 nan 8.290 nan 0.000 0.538 161 G N 1.140 109.989 108.800 0.080 0.000 2.662 161 G HA2 -0.170 3.790 3.960 0.001 0.000 0.686 161 G HA3 -0.170 3.790 3.960 0.001 0.000 0.686 161 G C -0.425 174.509 174.900 0.057 0.000 1.271 161 G CA -0.561 44.565 45.100 0.044 0.000 0.816 161 G HN 0.167 nan 8.290 nan 0.000 0.608 162 L N 0.812 122.019 121.223 -0.027 0.000 2.023 162 L HA 0.263 4.603 4.340 0.001 0.000 0.205 162 L C 2.368 179.314 176.870 0.127 0.000 1.073 162 L CA 3.171 57.977 54.840 -0.057 0.000 0.745 162 L CB -0.648 41.344 42.059 -0.110 0.000 0.900 162 L HN 1.319 nan 8.230 nan 0.000 0.435 163 T N -4.066 110.531 114.554 0.072 0.000 2.910 163 T HA 0.209 4.560 4.350 0.001 0.000 0.279 163 T C 1.053 175.789 174.700 0.061 0.000 0.989 163 T CA -0.221 61.920 62.100 0.069 0.000 0.968 163 T CB 0.742 69.633 68.868 0.038 0.000 1.135 163 T HN 0.032 nan 8.240 nan 0.000 0.562 164 I N 0.767 121.363 120.570 0.044 0.000 2.850 164 I HA -0.062 4.108 4.170 0.001 0.000 0.266 164 I C 1.281 177.415 176.117 0.028 0.000 1.257 164 I CA 1.222 62.543 61.300 0.035 0.000 1.465 164 I CB -0.786 37.227 38.000 0.022 0.000 1.091 164 I HN 0.563 nan 8.210 nan 0.000 0.467 165 D N 0.506 120.922 120.400 0.026 0.000 2.162 165 D HA 0.198 4.838 4.640 0.001 0.000 0.203 165 D C 1.346 177.659 176.300 0.023 0.000 0.967 165 D CA 1.291 55.304 54.000 0.021 0.000 0.840 165 D CB 0.076 40.886 40.800 0.017 0.000 0.972 165 D HN 0.461 nan 8.370 nan 0.000 0.482 166 G N -0.246 108.571 108.800 0.027 0.000 2.291 166 G HA2 -0.091 3.869 3.960 0.001 0.000 0.249 166 G HA3 -0.091 3.869 3.960 0.001 0.000 0.249 166 G C -1.018 173.892 174.900 0.017 0.000 1.340 166 G CA -0.815 44.300 45.100 0.025 0.000 1.017 166 G HN 0.046 nan 8.290 nan 0.000 0.470 167 N N 0.830 119.536 118.700 0.010 0.000 2.297 167 N HA 0.481 5.221 4.740 0.001 0.000 0.232 167 N C -0.209 175.309 175.510 0.013 0.000 1.311 167 N CA 0.282 53.333 53.050 0.000 0.000 0.897 167 N CB 0.295 38.783 38.487 0.002 0.000 1.137 167 N HN 0.407 nan 8.380 nan 0.000 0.449 168 K N 1.717 122.132 120.400 0.025 0.000 2.814 168 K HA 0.223 4.543 4.320 0.001 0.000 0.205 168 K C 0.292 176.945 176.600 0.089 0.000 1.093 168 K CA -0.436 55.887 56.287 0.060 0.000 1.035 168 K CB 1.045 33.596 32.500 0.084 0.000 1.220 168 K HN 0.359 nan 8.250 nan 0.000 0.576 169 R N 0.094 120.622 120.500 0.046 0.000 2.117 169 R HA -0.076 4.264 4.340 0.001 0.000 0.243 169 R C 0.913 177.212 176.300 -0.002 0.000 1.143 169 R CA 1.255 57.371 56.100 0.026 0.000 0.968 169 R CB -0.635 29.664 30.300 -0.001 0.000 0.863 169 R HN 0.551 nan 8.270 nan 0.000 0.444 170 T N -0.203 114.350 114.554 -0.002 0.000 2.859 170 T HA 0.481 4.831 4.350 0.001 0.000 0.281 170 T C -2.725 171.993 174.700 0.030 0.000 1.005 170 T CA -2.570 59.496 62.100 -0.058 0.000 1.025 170 T CB 2.356 71.191 68.868 -0.054 0.000 0.977 170 T HN -0.173 nan 8.240 nan 0.000 0.458 171 P HA 0.269 nan 4.420 nan 0.000 0.265 171 P C -0.432 177.087 177.300 0.364 0.000 1.187 171 P CA -0.218 63.019 63.100 0.228 0.000 0.766 171 P CB 0.165 31.823 31.700 -0.071 0.000 0.820 172 I N -1.585 119.238 120.570 0.421 0.000 2.865 172 I HA 0.542 4.713 4.170 0.001 0.000 0.302 172 I C -0.702 175.277 176.117 -0.230 0.000 1.140 172 I CA -1.267 60.148 61.300 0.191 0.000 1.021 172 I CB 2.475 40.522 38.000 0.077 0.000 1.233 172 I HN 0.046 nan 8.210 nan 0.000 0.427 173 D N 3.476 123.452 120.400 -0.707 0.000 2.383 173 D HA 0.129 4.769 4.640 0.001 0.000 0.252 173 D C 0.071 176.130 176.300 -0.401 0.000 1.166 173 D CA 0.162 53.572 54.000 -0.983 0.000 0.879 173 D CB 1.617 41.925 40.800 -0.819 0.000 1.164 173 D HN 0.649 nan 8.370 nan 0.000 0.462 174 L N 4.234 125.272 121.223 -0.308 0.000 2.286 174 L HA 0.170 4.511 4.340 0.001 0.000 0.203 174 L C 1.105 177.875 176.870 -0.167 0.000 1.068 174 L CA 0.757 55.501 54.840 -0.160 0.000 0.811 174 L CB 0.077 42.084 42.059 -0.086 0.000 0.989 174 L HN 0.502 nan 8.230 nan 0.000 0.467 175 M N 1.156 120.638 119.600 -0.198 0.000 3.307 175 M HA 0.236 4.716 4.480 0.001 0.000 0.222 175 M C -0.227 175.960 176.300 -0.187 0.000 1.243 175 M CA -0.040 55.130 55.300 -0.217 0.000 1.270 175 M CB -0.192 32.263 32.600 -0.241 0.000 1.187 175 M HN 0.129 nan 8.290 nan 0.000 0.598 176 E N 0.492 120.592 120.200 -0.167 0.000 2.376 176 E HA 0.308 4.658 4.350 0.001 0.000 0.266 176 E C 1.085 177.627 176.600 -0.097 0.000 1.009 176 E CA 0.726 57.048 56.400 -0.130 0.000 0.902 176 E CB 0.550 30.184 29.700 -0.111 0.000 0.972 176 E HN 0.872 nan 8.360 nan 0.000 0.439 177 G N 3.517 112.276 108.800 -0.068 0.000 2.160 177 G HA2 -0.230 3.730 3.960 0.001 0.000 0.251 177 G HA3 -0.230 3.730 3.960 0.001 0.000 0.251 177 G C -0.059 174.811 174.900 -0.050 0.000 1.008 177 G CA 0.390 45.463 45.100 -0.045 0.000 0.724 177 G HN 0.558 nan 8.290 nan 0.000 0.514 178 T N -0.023 114.488 114.554 -0.070 0.000 2.881 178 T HA 0.496 4.847 4.350 0.001 0.000 0.291 178 T C 0.095 174.767 174.700 -0.046 0.000 0.990 178 T CA -0.503 61.551 62.100 -0.076 0.000 0.976 178 T CB 2.447 71.215 68.868 -0.168 0.000 0.970 178 T HN 0.497 nan 8.240 nan 0.000 0.438 179 V N 3.361 123.272 119.914 -0.005 0.000 2.439 179 V HA 0.237 4.357 4.120 0.001 0.000 0.271 179 V C 0.435 176.535 176.094 0.010 0.000 1.040 179 V CA -0.419 61.892 62.300 0.018 0.000 1.002 179 V CB -0.228 31.628 31.823 0.055 0.000 1.000 179 V HN 1.036 nan 8.190 nan 0.000 0.477 180 C N 4.039 123.342 119.300 0.004 0.000 2.486 180 C HA 0.585 5.046 4.460 0.001 0.000 0.348 180 C C 1.257 176.252 174.990 0.008 0.000 1.203 180 C CA -0.454 58.566 59.018 0.004 0.000 1.911 180 C CB 1.284 29.020 27.740 -0.007 0.000 2.340 180 C HN 1.047 nan 8.230 nan 0.000 0.511 181 C N -0.961 118.342 119.300 0.005 0.000 3.911 181 C HA 0.603 5.064 4.460 0.001 0.000 0.318 181 C C 0.182 175.168 174.990 -0.006 0.000 1.643 181 C CA -0.201 58.813 59.018 -0.007 0.000 1.845 181 C CB -1.415 26.305 27.740 -0.034 0.000 2.981 181 C HN 0.881 nan 8.230 nan 0.000 0.656 182 S N 0.783 116.481 115.700 -0.002 0.000 2.558 182 S HA 0.757 5.227 4.470 0.001 0.000 0.277 182 S C -1.384 173.210 174.600 -0.010 0.000 1.143 182 S CA -0.365 57.824 58.200 -0.018 0.000 0.865 182 S CB 1.203 64.368 63.200 -0.059 0.000 1.102 182 S HN 0.918 nan 8.310 nan 0.000 0.454 183 I N 0.780 121.343 120.570 -0.011 0.000 2.769 183 I HA 0.995 5.165 4.170 0.001 0.000 0.298 183 I C -0.835 175.280 176.117 -0.003 0.000 1.128 183 I CA -1.127 60.173 61.300 0.000 0.000 1.031 183 I CB 1.860 39.869 38.000 0.015 0.000 1.235 183 I HN 0.790 nan 8.210 nan 0.000 0.423 184 A N 3.354 126.175 122.820 0.003 0.000 2.455 184 A HA 0.813 5.133 4.320 0.001 0.000 0.300 184 A C -0.956 176.621 177.584 -0.012 0.000 1.040 184 A CA -0.522 51.522 52.037 0.012 0.000 0.697 184 A CB 1.944 20.963 19.000 0.031 0.000 1.265 184 A HN 0.684 nan 8.150 nan 0.000 0.407 185 S N 0.504 116.185 115.700 -0.032 0.000 2.473 185 S HA 0.754 5.225 4.470 0.001 0.000 0.307 185 S C 0.554 175.032 174.600 -0.204 0.000 1.094 185 S CA -0.010 58.152 58.200 -0.063 0.000 1.070 185 S CB 1.720 64.923 63.200 0.004 0.000 1.019 185 S HN 1.257 nan 8.310 nan 0.000 0.480 186 G N 0.948 109.450 108.800 -0.497 0.000 2.671 186 G HA2 0.585 4.546 3.960 0.001 0.000 0.275 186 G HA3 0.585 4.546 3.960 0.001 0.000 0.275 186 G C 1.032 175.822 174.900 -0.184 0.000 1.368 186 G CA -0.133 44.699 45.100 -0.448 0.000 1.044 186 G HN 0.758 nan 8.290 nan 0.000 0.543 187 A N -0.961 121.739 122.820 -0.201 0.000 1.883 187 A HA 0.029 4.350 4.320 0.001 0.000 0.217 187 A C 1.243 178.895 177.584 0.113 0.000 1.186 187 A CA 2.125 54.076 52.037 -0.144 0.000 0.624 187 A CB -0.142 18.614 19.000 -0.407 0.000 0.822 187 A HN 0.448 nan 8.150 nan 0.000 0.444 188 D N -1.676 118.848 120.400 0.206 0.000 2.785 188 D HA 0.144 4.785 4.640 0.001 0.000 0.324 188 D C -0.766 175.665 176.300 0.218 0.000 1.523 188 D CA -0.147 54.058 54.000 0.342 0.000 0.789 188 D CB 0.115 41.092 40.800 0.295 0.000 1.171 188 D HN 0.794 nan 8.370 nan 0.000 0.447 189 H N -0.983 118.095 119.070 0.013 0.000 2.961 189 H HA 0.562 5.118 4.556 0.000 0.000 0.371 189 H C -1.712 173.539 175.328 -0.127 0.000 1.190 189 H CA -0.954 54.930 56.048 -0.274 0.000 1.138 189 H CB 2.093 31.736 29.762 -0.198 0.000 1.816 189 H HN -0.081 nan 8.280 nan 0.000 0.551 190 L N 2.447 123.538 121.223 -0.220 0.000 2.346 190 L HA 0.507 4.848 4.340 0.001 0.000 0.276 190 L C -1.229 175.640 176.870 -0.003 0.000 1.006 190 L CA -0.668 54.130 54.840 -0.069 0.000 0.817 190 L CB 1.659 43.734 42.059 0.026 0.000 1.272 190 L HN 0.547 nan 8.230 nan 0.000 0.421 191 V N 6.173 126.099 119.914 0.021 0.000 2.495 191 V HA 0.578 4.698 4.120 0.001 0.000 0.298 191 V C -0.107 176.009 176.094 0.036 0.000 1.031 191 V CA -0.471 61.854 62.300 0.043 0.000 0.871 191 V CB 1.676 33.528 31.823 0.049 0.000 0.988 191 V HN 0.619 nan 8.190 nan 0.000 0.432 192 I N 4.940 125.551 120.570 0.067 0.000 2.582 192 I HA 0.476 4.647 4.170 0.001 0.000 0.292 192 I C -1.293 174.892 176.117 0.114 0.000 1.066 192 I CA -0.789 60.556 61.300 0.075 0.000 1.053 192 I CB 2.265 40.308 38.000 0.071 0.000 1.241 192 I HN 0.397 nan 8.210 nan 0.000 0.421 193 L N 6.088 127.355 121.223 0.073 0.000 2.325 193 L HA 0.546 4.887 4.340 0.001 0.000 0.281 193 L C 0.257 177.184 176.870 0.096 0.000 1.004 193 L CA 0.045 54.941 54.840 0.094 0.000 0.823 193 L CB 1.700 43.780 42.059 0.034 0.000 1.236 193 L HN 0.747 nan 8.230 nan 0.000 0.415 194 T N -0.257 114.388 114.554 0.151 0.000 2.874 194 T HA 0.254 4.604 4.350 0.001 0.000 0.281 194 T C 1.242 175.994 174.700 0.088 0.000 0.994 194 T CA 0.127 62.294 62.100 0.111 0.000 1.015 194 T CB 0.897 69.862 68.868 0.162 0.000 1.028 194 T HN 0.762 nan 8.240 nan 0.000 0.523 195 T N -1.471 113.102 114.554 0.032 0.000 3.025 195 T HA 0.061 4.412 4.350 0.001 0.000 0.270 195 T C 1.800 176.508 174.700 0.013 0.000 1.126 195 T CA 0.515 62.566 62.100 -0.081 0.000 1.105 195 T CB -0.514 68.248 68.868 -0.178 0.000 0.884 195 T HN 0.829 nan 8.240 nan 0.000 0.522 196 A N 0.564 123.477 122.820 0.155 0.000 2.275 196 A HA 0.641 4.962 4.320 0.001 0.000 0.212 196 A C 1.955 179.725 177.584 0.310 0.000 1.201 196 A CA 0.358 52.548 52.037 0.254 0.000 0.843 196 A CB -0.720 18.394 19.000 0.189 0.000 0.873 196 A HN 1.196 nan 8.150 nan 0.000 0.492 197 G N -0.428 108.542 108.800 0.283 0.000 2.141 197 G HA2 -0.228 3.732 3.960 0.001 0.000 0.242 197 G HA3 -0.228 3.732 3.960 0.001 0.000 0.242 197 G C 0.071 175.036 174.900 0.108 0.000 0.982 197 G CA 0.307 45.526 45.100 0.197 0.000 0.662 197 G HN 0.528 nan 8.290 nan 0.000 0.527 198 K N 0.292 120.783 120.400 0.152 0.000 2.205 198 K HA 0.553 4.873 4.320 0.001 0.000 0.279 198 K C 0.152 176.863 176.600 0.186 0.000 1.027 198 K CA -0.564 55.807 56.287 0.141 0.000 0.932 198 K CB 2.225 34.849 32.500 0.207 0.000 1.032 198 K HN 0.027 nan 8.250 nan 0.000 0.466 199 V N 4.541 124.481 119.914 0.044 0.000 2.472 199 V HA 0.403 4.524 4.120 0.001 0.000 0.290 199 V C -0.679 175.285 176.094 -0.216 0.000 1.037 199 V CA -0.543 61.753 62.300 -0.006 0.000 0.908 199 V CB 0.535 32.284 31.823 -0.123 0.000 0.985 199 V HN 0.537 nan 8.190 nan 0.000 0.454 200 F N 2.213 122.142 119.950 -0.034 0.000 2.540 200 F HA 0.651 5.179 4.527 0.003 0.000 0.317 200 F C 0.379 176.146 175.800 -0.055 0.000 1.104 200 F CA -0.530 57.445 58.000 -0.042 0.000 0.913 200 F CB 2.478 41.459 39.000 -0.031 0.000 1.170 200 F HN 0.528 nan 8.300 nan 0.000 0.450 201 T N 0.324 114.919 114.554 0.068 0.000 2.908 201 T HA 0.839 5.189 4.350 0.001 0.000 0.290 201 T C -1.340 173.336 174.700 -0.040 0.000 1.034 201 T CA -0.931 61.170 62.100 0.001 0.000 1.010 201 T CB 1.830 70.664 68.868 -0.056 0.000 1.068 201 T HN 0.665 nan 8.240 nan 0.000 0.481 202 V N 0.924 120.757 119.914 -0.135 0.000 3.000 202 V HA 0.794 4.914 4.120 0.001 0.000 0.300 202 V C 0.052 175.743 176.094 -0.672 0.000 1.251 202 V CA 0.951 63.087 62.300 -0.273 0.000 0.972 202 V CB 1.230 32.950 31.823 -0.172 0.000 1.065 202 V HN 1.989 nan 8.190 nan 0.000 0.431 203 G N 3.226 111.584 108.800 -0.737 0.000 2.306 203 G HA2 0.054 4.015 3.960 0.001 0.000 0.262 203 G HA3 0.054 4.015 3.960 0.001 0.000 0.262 203 G C -0.005 174.658 174.900 -0.395 0.000 1.263 203 G CA -0.060 44.400 45.100 -1.066 0.000 1.088 203 G HN 1.874 nan 8.290 nan 0.000 0.489 204 C N 1.038 120.203 119.300 -0.225 0.000 2.665 204 C HA 0.568 5.028 4.460 0.001 0.000 0.416 204 C C 1.808 176.729 174.990 -0.114 0.000 1.305 204 C CA 1.466 60.441 59.018 -0.072 0.000 1.903 204 C CB 0.138 27.904 27.740 0.044 0.000 2.704 204 C HN 2.215 nan 8.230 nan 0.000 0.629 205 A N 2.751 125.503 122.820 -0.114 0.000 2.653 205 A HA 0.259 4.579 4.320 0.001 0.000 0.248 205 A C 1.435 178.898 177.584 -0.202 0.000 1.211 205 A CA -0.059 51.881 52.037 -0.162 0.000 0.991 205 A CB -0.174 18.739 19.000 -0.144 0.000 1.252 205 A HN 0.902 nan 8.150 nan 0.000 0.593 206 E N 0.001 120.094 120.200 -0.178 0.000 2.401 206 E HA -0.178 4.173 4.350 0.001 0.000 0.199 206 E C 0.972 177.330 176.600 -0.403 0.000 1.023 206 E CA 0.942 57.197 56.400 -0.242 0.000 0.859 206 E CB 0.034 29.633 29.700 -0.168 0.000 0.780 206 E HN 0.608 nan 8.360 nan 0.000 0.523 207 Q N -1.234 118.352 119.800 -0.356 0.000 2.217 207 Q HA 0.191 4.531 4.340 0.001 0.000 0.217 207 Q C 0.827 176.589 176.000 -0.395 0.000 0.844 207 Q CA 0.500 56.059 55.803 -0.407 0.000 0.957 207 Q CB 1.610 30.233 28.738 -0.192 0.000 1.127 207 Q HN 0.285 nan 8.270 nan 0.000 0.503 208 G N 1.096 109.680 108.800 -0.360 0.000 2.132 208 G HA2 -0.309 3.651 3.960 0.001 0.000 0.234 208 G HA3 -0.309 3.651 3.960 0.001 0.000 0.234 208 G C 0.903 175.671 174.900 -0.220 0.000 0.989 208 G CA 0.565 45.516 45.100 -0.247 0.000 0.676 208 G HN 0.377 nan 8.290 nan 0.000 0.522 209 Q N -0.092 119.530 119.800 -0.296 0.000 2.364 209 Q HA 0.071 4.411 4.340 0.001 0.000 0.207 209 Q C 2.441 178.182 176.000 -0.431 0.000 0.970 209 Q CA 1.325 56.840 55.803 -0.481 0.000 0.888 209 Q CB -0.265 27.921 28.738 -0.921 0.000 0.951 209 Q HN 0.619 nan 8.270 nan 0.000 0.469 210 L N 0.105 121.152 121.223 -0.292 0.000 2.179 210 L HA 0.100 4.440 4.340 0.001 0.000 0.208 210 L C 1.550 178.320 176.870 -0.166 0.000 1.096 210 L CA 0.775 55.494 54.840 -0.203 0.000 0.779 210 L CB -0.614 41.343 42.059 -0.169 0.000 0.922 210 L HN 0.472 nan 8.230 nan 0.000 0.443 211 G N 1.476 110.183 108.800 -0.156 0.000 2.166 211 G HA2 -0.334 3.626 3.960 0.001 0.000 0.260 211 G HA3 -0.334 3.626 3.960 0.001 0.000 0.260 211 G C 0.687 175.523 174.900 -0.107 0.000 0.986 211 G CA 0.749 45.776 45.100 -0.122 0.000 0.683 211 G HN 0.619 nan 8.290 nan 0.000 0.527 212 R N -1.243 119.193 120.500 -0.107 0.000 2.637 212 R HA 0.687 5.027 4.340 0.001 0.000 0.446 212 R C -0.126 176.128 176.300 -0.077 0.000 1.024 212 R CA -0.502 55.540 56.100 -0.096 0.000 1.080 212 R CB 0.230 30.462 30.300 -0.112 0.000 1.421 212 R HN 0.327 nan 8.270 nan 0.000 0.593 213 L N 0.262 121.443 121.223 -0.069 0.000 2.465 213 L HA 0.462 4.802 4.340 0.001 0.000 0.257 213 L C -0.502 176.344 176.870 -0.039 0.000 0.988 213 L CA -1.212 53.594 54.840 -0.056 0.000 0.827 213 L CB 2.620 44.638 42.059 -0.068 0.000 1.397 213 L HN 0.066 nan 8.230 nan 0.000 0.410 214 S N -0.097 115.587 115.700 -0.026 0.000 2.592 214 S HA 0.045 4.515 4.470 0.001 0.000 0.271 214 S C 0.959 175.557 174.600 -0.004 0.000 1.326 214 S CA -0.448 57.748 58.200 -0.007 0.000 1.024 214 S CB 1.506 64.703 63.200 -0.004 0.000 0.921 214 S HN 0.775 nan 8.310 nan 0.000 0.527 215 E N 1.722 121.937 120.200 0.025 0.000 2.219 215 E HA -0.247 4.104 4.350 0.001 0.000 0.198 215 E C 1.746 178.357 176.600 0.018 0.000 0.998 215 E CA 1.253 57.678 56.400 0.040 0.000 0.818 215 E CB 0.001 29.761 29.700 0.099 0.000 0.741 215 E HN 0.638 nan 8.360 nan 0.000 0.477 216 R N -0.867 119.640 120.500 0.013 0.000 2.310 216 R HA 0.183 4.524 4.340 0.001 0.000 0.202 216 R C 1.162 177.462 176.300 0.000 0.000 0.933 216 R CA 0.696 56.801 56.100 0.010 0.000 1.054 216 R CB 0.421 30.726 30.300 0.010 0.000 0.985 216 R HN -0.084 nan 8.270 nan 0.000 0.489 217 S N 0.715 116.408 115.700 -0.010 0.000 2.687 217 S HA 0.176 4.646 4.470 0.001 0.000 0.247 217 S C 1.516 176.100 174.600 -0.027 0.000 1.050 217 S CA -0.465 57.725 58.200 -0.016 0.000 1.063 217 S CB 0.357 63.545 63.200 -0.020 0.000 1.039 217 S HN 0.441 nan 8.310 nan 0.000 0.580 218 I N 0.890 121.435 120.570 -0.043 0.000 2.546 218 I HA -0.010 4.160 4.170 0.001 0.000 0.255 218 I C 1.979 178.067 176.117 -0.047 0.000 1.163 218 I CA 1.250 62.507 61.300 -0.072 0.000 1.457 218 I CB -0.613 37.308 38.000 -0.131 0.000 1.092 218 I HN 0.243 nan 8.210 nan 0.000 0.434 219 S N 1.043 116.737 115.700 -0.010 0.000 2.561 219 S HA 0.216 4.686 4.470 0.001 0.000 0.225 219 S C 1.753 176.403 174.600 0.084 0.000 0.977 219 S CA 0.350 58.582 58.200 0.054 0.000 0.926 219 S CB -0.419 62.842 63.200 0.101 0.000 0.769 219 S HN 0.863 nan 8.310 nan 0.000 0.533 220 G N 1.238 110.056 108.800 0.029 0.000 2.176 220 G HA2 -0.249 3.711 3.960 0.001 0.000 0.252 220 G HA3 -0.249 3.711 3.960 0.001 0.000 0.252 220 G C 0.124 175.024 174.900 0.000 0.000 1.024 220 G CA 0.358 45.467 45.100 0.016 0.000 0.755 220 G HN 0.627 nan 8.290 nan 0.000 0.507 221 E N -0.107 120.093 120.200 0.000 0.000 2.499 221 E HA 0.362 4.712 4.350 0.001 0.000 0.199 221 E C 1.719 178.309 176.600 -0.017 0.000 1.016 221 E CA 0.024 56.410 56.400 -0.023 0.000 0.933 221 E CB 0.554 30.243 29.700 -0.018 0.000 1.050 221 E HN 0.534 nan 8.360 nan 0.000 0.462 222 G N 0.566 109.359 108.800 -0.012 0.000 2.553 222 G HA2 -0.006 3.954 3.960 0.001 0.000 0.278 222 G HA3 -0.006 3.954 3.960 0.001 0.000 0.278 222 G C 0.675 175.568 174.900 -0.013 0.000 1.349 222 G CA -0.471 44.623 45.100 -0.010 0.000 1.037 222 G HN 0.085 nan 8.290 nan 0.000 0.508 223 R N -0.888 119.606 120.500 -0.010 0.000 2.148 223 R HA -0.000 4.340 4.340 0.001 0.000 0.227 223 R C 2.177 178.471 176.300 -0.010 0.000 1.103 223 R CA 0.736 56.830 56.100 -0.010 0.000 0.983 223 R CB -0.011 30.284 30.300 -0.008 0.000 0.874 223 R HN 0.339 nan 8.270 nan 0.000 0.451 224 R N 0.327 120.822 120.500 -0.010 0.000 2.356 224 R HA 0.121 4.462 4.340 0.001 0.000 0.234 224 R C 1.068 177.363 176.300 -0.009 0.000 0.929 224 R CA 0.308 56.403 56.100 -0.008 0.000 1.084 224 R CB 0.497 30.792 30.300 -0.008 0.000 1.105 224 R HN 0.288 nan 8.270 nan 0.000 0.515 225 G N 2.445 111.238 108.800 -0.011 0.000 2.665 225 G HA2 -0.413 3.548 3.960 0.001 0.000 0.326 225 G HA3 -0.413 3.548 3.960 0.001 0.000 0.326 225 G C 0.477 175.373 174.900 -0.007 0.000 1.231 225 G CA 0.827 45.919 45.100 -0.012 0.000 0.992 225 G HN 0.400 nan 8.290 nan 0.000 0.549 226 K N 0.401 120.800 120.400 -0.001 0.000 2.506 226 K HA 0.315 4.635 4.320 0.001 0.000 0.204 226 K C 2.075 178.676 176.600 0.002 0.000 1.045 226 K CA -0.237 56.052 56.287 0.003 0.000 1.074 226 K CB 0.822 33.333 32.500 0.017 0.000 0.842 226 K HN 0.331 nan 8.250 nan 0.000 0.514 227 R N 0.993 121.493 120.500 -0.000 0.000 2.152 227 R HA -0.096 4.245 4.340 0.001 0.000 0.232 227 R C 0.777 177.075 176.300 -0.003 0.000 1.117 227 R CA 1.241 57.342 56.100 0.001 0.000 0.981 227 R CB 0.035 30.336 30.300 0.001 0.000 0.870 227 R HN 0.183 nan 8.270 nan 0.000 0.451 228 D N 0.122 120.516 120.400 -0.011 0.000 2.305 228 D HA -0.016 4.624 4.640 0.001 0.000 0.206 228 D C 1.847 178.128 176.300 -0.032 0.000 0.974 228 D CA 0.668 54.657 54.000 -0.018 0.000 0.871 228 D CB 0.196 40.983 40.800 -0.022 0.000 0.947 228 D HN 0.203 nan 8.370 nan 0.000 0.516 229 L N -0.209 120.991 121.223 -0.037 0.000 2.162 229 L HA 0.059 4.400 4.340 0.001 0.000 0.205 229 L C 1.958 178.781 176.870 -0.077 0.000 1.086 229 L CA 0.650 55.449 54.840 -0.068 0.000 0.778 229 L CB -0.216 41.806 42.059 -0.062 0.000 0.928 229 L HN -0.038 nan 8.230 nan 0.000 0.446 230 L N -0.260 120.948 121.223 -0.026 0.000 2.611 230 L HA 0.146 4.486 4.340 0.001 0.000 0.229 230 L C 0.954 177.835 176.870 0.019 0.000 1.137 230 L CA 0.034 54.881 54.840 0.012 0.000 0.901 230 L CB -0.038 42.054 42.059 0.056 0.000 1.098 230 L HN 0.143 nan 8.230 nan 0.000 0.456 231 R N 1.659 122.161 120.500 0.003 0.000 2.310 231 R HA 0.330 4.670 4.340 0.001 0.000 0.324 231 R C -2.510 173.805 176.300 0.025 0.000 0.955 231 R CA -1.839 54.269 56.100 0.013 0.000 0.830 231 R CB 1.470 31.779 30.300 0.015 0.000 1.154 231 R HN -0.210 nan 8.270 nan 0.000 0.458 232 P HA -0.017 nan 4.420 nan 0.000 0.256 232 P C -1.126 176.318 177.300 0.240 0.000 1.189 232 P CA 0.639 63.792 63.100 0.090 0.000 0.808 232 P CB 0.590 32.290 31.700 0.001 0.000 0.793 233 T N 3.018 117.714 114.554 0.236 0.000 2.885 233 T HA 0.265 4.616 4.350 0.001 0.000 0.285 233 T C -0.266 174.421 174.700 -0.020 0.000 1.019 233 T CA -0.673 61.544 62.100 0.195 0.000 1.010 233 T CB 1.263 70.154 68.868 0.039 0.000 1.022 233 T HN 0.303 nan 8.240 nan 0.000 0.466 234 Q N 1.957 121.513 119.800 -0.407 0.000 2.337 234 Q HA 0.251 4.591 4.340 0.001 0.000 0.270 234 Q C -0.831 174.885 176.000 -0.472 0.000 1.002 234 Q CA -0.631 54.557 55.803 -1.026 0.000 0.888 234 Q CB 0.416 28.558 28.738 -0.993 0.000 1.222 234 Q HN 0.439 nan 8.270 nan 0.000 0.400 235 L N 6.431 127.400 121.223 -0.423 0.000 2.278 235 L HA 0.398 4.738 4.340 0.001 0.000 0.287 235 L C -1.111 175.641 176.870 -0.197 0.000 1.072 235 L CA 0.316 55.005 54.840 -0.252 0.000 0.819 235 L CB 0.605 42.527 42.059 -0.228 0.000 1.176 235 L HN 0.592 nan 8.230 nan 0.000 0.435 236 I N 6.781 127.252 120.570 -0.166 0.000 2.389 236 I HA 0.349 4.519 4.170 0.001 0.000 0.288 236 I C -0.522 175.503 176.117 -0.154 0.000 0.999 236 I CA -0.419 60.795 61.300 -0.143 0.000 1.129 236 I CB 1.576 39.492 38.000 -0.141 0.000 1.288 236 I HN 0.476 nan 8.210 nan 0.000 0.444 237 I N 5.574 126.033 120.570 -0.184 0.000 2.347 237 I HA 0.169 4.339 4.170 0.001 0.000 0.283 237 I C 0.297 176.265 176.117 -0.249 0.000 1.058 237 I CA -0.388 60.738 61.300 -0.291 0.000 1.202 237 I CB 1.060 38.718 38.000 -0.570 0.000 1.386 237 I HN 0.531 nan 8.210 nan 0.000 0.475 238 T N 5.953 120.405 114.554 -0.169 0.000 2.849 238 T HA -0.038 4.312 4.350 0.001 0.000 0.289 238 T C 0.665 175.293 174.700 -0.120 0.000 1.010 238 T CA 0.366 62.391 62.100 -0.124 0.000 1.161 238 T CB -0.117 68.703 68.868 -0.080 0.000 0.989 238 T HN 0.593 nan 8.240 nan 0.000 0.523 239 R N 0.619 121.052 120.500 -0.112 0.000 2.873 239 R HA -0.040 4.301 4.340 0.001 0.000 0.281 239 R C -0.697 175.534 176.300 -0.114 0.000 0.933 239 R CA 0.608 56.652 56.100 -0.092 0.000 0.712 239 R CB -1.520 28.752 30.300 -0.046 0.000 1.780 239 R HN 0.955 nan 8.270 nan 0.000 0.488 240 A N 2.503 125.213 122.820 -0.184 0.000 2.565 240 A HA 0.474 4.795 4.320 0.001 0.000 0.298 240 A C -0.896 176.476 177.584 -0.354 0.000 1.062 240 A CA -1.155 50.739 52.037 -0.238 0.000 0.723 240 A CB 1.070 19.850 19.000 -0.367 0.000 1.282 240 A HN 0.141 nan 8.150 nan 0.000 0.400 241 K N 1.027 121.236 120.400 -0.319 0.000 2.286 241 K HA 0.318 4.639 4.320 0.001 0.000 0.256 241 K C -2.571 173.607 176.600 -0.703 0.000 0.999 241 K CA -1.569 54.482 56.287 -0.394 0.000 0.908 241 K CB -0.428 31.918 32.500 -0.257 0.000 0.981 241 K HN 0.411 nan 8.250 nan 0.000 0.500 242 P HA 0.030 nan 4.420 nan 0.000 0.268 242 P C -0.514 176.283 177.300 -0.838 0.000 1.208 242 P CA 0.236 62.792 63.100 -0.906 0.000 0.777 242 P CB 0.242 31.165 31.700 -1.295 0.000 0.875 243 F N 0.635 120.430 119.950 -0.259 0.000 2.379 243 F HA 0.250 4.777 4.527 -0.000 0.000 0.332 243 F C 1.766 177.589 175.800 0.037 0.000 1.096 243 F CA 0.006 57.957 58.000 -0.082 0.000 1.105 243 F CB 0.759 39.727 39.000 -0.053 0.000 1.189 243 F HN 0.440 nan 8.300 nan 0.000 0.515 244 E N 0.712 121.092 120.200 0.301 0.000 2.465 244 E HA 0.562 4.912 4.350 0.001 0.000 0.209 244 E C -0.227 176.430 176.600 0.095 0.000 0.951 244 E CA -0.018 56.542 56.400 0.267 0.000 0.997 244 E CB 0.775 30.651 29.700 0.293 0.000 1.025 244 E HN 0.489 nan 8.360 nan 0.000 0.500 245 A N 1.594 124.411 122.820 -0.005 0.000 2.574 245 A HA 0.648 4.968 4.320 0.001 0.000 0.297 245 A C -1.167 176.074 177.584 -0.572 0.000 1.062 245 A CA -0.988 50.841 52.037 -0.347 0.000 0.686 245 A CB 1.157 19.881 19.000 -0.461 0.000 1.285 245 A HN 0.368 nan 8.150 nan 0.000 0.403 246 I N -2.270 117.823 120.570 -0.794 0.000 2.647 246 I HA 0.897 5.067 4.170 0.001 0.000 0.295 246 I C -1.272 174.410 176.117 -0.725 0.000 1.078 246 I CA -0.828 60.136 61.300 -0.559 0.000 1.048 246 I CB 2.053 39.911 38.000 -0.237 0.000 1.239 246 I HN 0.673 nan 8.210 nan 0.000 0.421 247 W N 3.269 124.642 121.300 0.122 0.000 3.029 247 W HA 0.813 5.474 4.660 0.002 0.000 0.339 247 W C -0.843 175.800 176.519 0.208 0.000 1.198 247 W CA -1.197 56.216 57.345 0.113 0.000 1.148 247 W CB 2.475 31.938 29.460 0.005 0.000 1.451 247 W HN 0.812 nan 8.180 nan 0.000 0.564 248 A N 1.082 124.136 122.820 0.391 0.000 2.488 248 A HA 0.652 4.972 4.320 0.001 0.000 0.295 248 A C -0.196 177.522 177.584 0.225 0.000 1.045 248 A CA -0.351 51.877 52.037 0.319 0.000 0.703 248 A CB 1.409 20.505 19.000 0.159 0.000 1.271 248 A HN 0.481 nan 8.150 nan 0.000 0.400 249 T N -0.470 114.242 114.554 0.262 0.000 2.920 249 T HA 0.309 4.659 4.350 0.001 0.000 0.292 249 T C 0.940 175.657 174.700 0.029 0.000 1.093 249 T CA 0.095 62.266 62.100 0.118 0.000 0.944 249 T CB 0.142 69.103 68.868 0.155 0.000 1.605 249 T HN 0.343 nan 8.240 nan 0.000 0.590 250 N N 0.079 118.718 118.700 -0.102 0.000 2.120 250 N HA -0.019 4.721 4.740 0.001 0.000 0.188 250 N C 0.210 175.407 175.510 -0.522 0.000 1.024 250 N CA 1.418 54.229 53.050 -0.399 0.000 0.852 250 N CB -0.466 37.681 38.487 -0.567 0.000 1.003 250 N HN 0.661 nan 8.380 nan 0.000 0.424 251 Y N -1.363 119.038 120.300 0.168 0.000 2.712 251 Y HA 0.420 4.970 4.550 0.000 0.000 0.250 251 Y C -0.470 175.437 175.900 0.011 0.000 1.101 251 Y CA -0.970 57.194 58.100 0.106 0.000 1.118 251 Y CB 0.221 38.718 38.460 0.060 0.000 1.203 251 Y HN -0.132 nan 8.280 nan 0.000 0.587 252 C N -0.393 119.004 119.300 0.160 0.000 2.898 252 C HA 0.823 5.283 4.460 0.001 0.000 0.304 252 C C -0.011 174.962 174.990 -0.028 0.000 1.237 252 C CA -0.697 58.298 59.018 -0.037 0.000 1.529 252 C CB 1.952 29.673 27.740 -0.031 0.000 2.021 252 C HN 0.303 nan 8.230 nan 0.000 0.474 253 T N 1.873 116.253 114.554 -0.289 0.000 2.879 253 T HA 0.629 4.979 4.350 0.001 0.000 0.290 253 T C -1.115 173.385 174.700 -0.333 0.000 0.993 253 T CA -0.058 61.964 62.100 -0.129 0.000 0.975 253 T CB 0.480 69.300 68.868 -0.080 0.000 0.981 253 T HN 0.381 nan 8.240 nan 0.000 0.439 254 F N 2.470 122.512 119.950 0.153 0.000 2.522 254 F HA 0.785 5.312 4.527 0.000 0.000 0.324 254 F C 0.224 176.134 175.800 0.183 0.000 1.077 254 F CA -1.082 57.045 58.000 0.212 0.000 0.944 254 F CB 1.777 40.967 39.000 0.317 0.000 1.175 254 F HN 0.250 nan 8.300 nan 0.000 0.468 255 M N 1.988 121.783 119.600 0.324 0.000 2.550 255 M HA 0.481 4.961 4.480 0.001 0.000 0.292 255 M C -0.987 175.527 176.300 0.356 0.000 1.221 255 M CA -0.666 54.684 55.300 0.083 0.000 0.873 255 M CB 3.157 35.436 32.600 -0.534 0.000 1.727 255 M HN 0.499 nan 8.290 nan 0.000 0.459 256 R N 1.411 122.132 120.500 0.369 0.000 2.337 256 R HA 0.305 4.646 4.340 0.001 0.000 0.319 256 R C -0.924 175.723 176.300 0.578 0.000 0.954 256 R CA -0.397 55.991 56.100 0.481 0.000 0.840 256 R CB 1.193 31.749 30.300 0.427 0.000 1.164 256 R HN 0.747 nan 8.270 nan 0.000 0.472 257 E N 3.245 123.832 120.200 0.645 0.000 2.324 257 E HA 0.035 4.385 4.350 0.001 0.000 0.271 257 E C -0.398 176.304 176.600 0.171 0.000 1.028 257 E CA -0.214 56.389 56.400 0.338 0.000 0.890 257 E CB 0.743 30.667 29.700 0.373 0.000 1.004 257 E HN 0.721 nan 8.360 nan 0.000 0.431 258 S N 3.662 119.377 115.700 0.025 0.000 2.580 258 S HA -0.021 4.449 4.470 0.001 0.000 0.266 258 S C 0.790 175.433 174.600 0.071 0.000 1.354 258 S CA 0.232 58.486 58.200 0.090 0.000 1.008 258 S CB 1.281 64.540 63.200 0.097 0.000 0.898 258 S HN 0.928 nan 8.310 nan 0.000 0.555 259 Q N -0.681 119.184 119.800 0.110 0.000 2.027 259 Q HA -0.308 4.032 4.340 0.001 0.000 0.183 259 Q C 1.637 177.685 176.000 0.079 0.000 2.910 259 Q CA 2.141 57.995 55.803 0.084 0.000 0.257 259 Q CB -2.117 26.653 28.738 0.054 0.000 0.393 259 Q HN 0.914 nan 8.270 nan 0.000 0.385 260 T N 0.203 114.804 114.554 0.077 0.000 2.929 260 T HA -0.172 4.179 4.350 0.001 0.000 0.271 260 T C 0.590 175.346 174.700 0.092 0.000 1.085 260 T CA 1.751 63.900 62.100 0.081 0.000 1.125 260 T CB -0.069 68.858 68.868 0.098 0.000 0.874 260 T HN 0.373 nan 8.240 nan 0.000 0.494 261 Q N -0.692 119.183 119.800 0.124 0.000 2.406 261 Q HA -0.136 4.205 4.340 0.001 0.000 0.236 261 Q C -0.018 176.063 176.000 0.134 0.000 0.799 261 Q CA 0.413 56.300 55.803 0.139 0.000 1.286 261 Q CB -2.655 26.146 28.738 0.106 0.000 1.615 261 Q HN 0.470 nan 8.270 nan 0.000 0.621 262 V N 1.980 121.972 119.914 0.130 0.000 2.715 262 V HA 0.098 4.218 4.120 0.001 0.000 0.299 262 V C 0.975 177.133 176.094 0.107 0.000 1.054 262 V CA -0.097 62.224 62.300 0.034 0.000 1.077 262 V CB 0.918 32.685 31.823 -0.093 0.000 0.972 262 V HN 0.126 nan 8.190 nan 0.000 0.484 263 I N 3.896 124.474 120.570 0.015 0.000 2.304 263 I HA 0.259 4.429 4.170 0.001 0.000 0.291 263 I C -0.295 175.836 176.117 0.024 0.000 1.018 263 I CA -0.507 60.878 61.300 0.141 0.000 1.260 263 I CB 0.746 38.831 38.000 0.140 0.000 1.390 263 I HN 0.655 nan 8.210 nan 0.000 0.475 264 W N 5.506 126.901 121.300 0.160 0.000 2.417 264 W HA 0.645 5.306 4.660 0.001 0.000 0.317 264 W C 0.125 176.666 176.519 0.036 0.000 1.121 264 W CA -0.336 57.054 57.345 0.075 0.000 1.208 264 W CB 1.493 30.982 29.460 0.049 0.000 1.253 264 W HN 0.559 nan 8.180 nan 0.000 0.533 265 A N 2.134 125.063 122.820 0.182 0.000 2.401 265 A HA 0.848 5.169 4.320 0.001 0.000 0.310 265 A C -0.904 176.627 177.584 -0.088 0.000 1.075 265 A CA -0.616 51.372 52.037 -0.081 0.000 0.746 265 A CB 2.047 21.007 19.000 -0.066 0.000 1.277 265 A HN 0.422 nan 8.150 nan 0.000 0.425 266 T N -0.207 114.205 114.554 -0.236 0.000 2.932 266 T HA 0.749 5.099 4.350 0.001 0.000 0.318 266 T C -0.160 174.431 174.700 -0.183 0.000 1.265 266 T CA 0.931 62.950 62.100 -0.135 0.000 1.036 266 T CB 1.217 70.025 68.868 -0.100 0.000 1.209 266 T HN 2.749 nan 8.240 nan 0.000 0.484 267 G N 1.964 110.715 108.800 -0.081 0.000 2.316 267 G HA2 0.265 4.226 3.960 0.001 0.000 0.349 267 G HA3 0.265 4.226 3.960 0.001 0.000 0.349 267 G C -1.193 173.741 174.900 0.058 0.000 1.274 267 G CA -0.497 44.564 45.100 -0.064 0.000 1.018 267 G HN 1.184 nan 8.290 nan 0.000 0.486 268 L N 0.696 121.976 121.223 0.094 0.000 2.559 268 L HA 0.516 4.856 4.340 0.001 0.000 0.282 268 L C 0.882 177.862 176.870 0.184 0.000 1.232 268 L CA 1.208 56.149 54.840 0.168 0.000 0.885 268 L CB 0.485 42.647 42.059 0.172 0.000 1.131 268 L HN 0.829 nan 8.230 nan 0.000 0.498 269 N N 1.024 119.828 118.700 0.174 0.000 2.286 269 N HA 0.049 4.790 4.740 0.001 0.000 0.245 269 N C 0.428 175.974 175.510 0.059 0.000 1.363 269 N CA 0.289 53.419 53.050 0.133 0.000 0.822 269 N CB -0.098 38.446 38.487 0.095 0.000 1.345 269 N HN 0.728 nan 8.380 nan 0.000 0.494 270 N N -0.080 118.636 118.700 0.028 0.000 2.573 270 N HA -0.079 4.662 4.740 0.001 0.000 0.187 270 N C -0.115 175.087 175.510 -0.514 0.000 1.107 270 N CA 0.935 53.846 53.050 -0.232 0.000 0.918 270 N CB -0.342 37.979 38.487 -0.276 0.000 0.966 270 N HN 0.222 nan 8.380 nan 0.000 0.448 271 F N -0.092 119.894 119.950 0.059 0.000 2.815 271 F HA 0.399 4.926 4.527 0.000 0.000 0.335 271 F C 0.103 175.955 175.800 0.087 0.000 1.179 271 F CA -0.697 57.339 58.000 0.059 0.000 1.204 271 F CB 0.578 39.627 39.000 0.082 0.000 1.050 271 F HN -0.257 nan 8.300 nan 0.000 0.510 272 K N 0.060 120.567 120.400 0.179 0.000 3.129 272 K HA -0.271 4.049 4.320 0.001 0.000 0.273 272 K C 0.894 177.614 176.600 0.201 0.000 1.123 272 K CA 0.425 56.802 56.287 0.149 0.000 0.800 272 K CB -1.969 30.598 32.500 0.111 0.000 1.238 272 K HN 0.439 nan 8.250 nan 0.000 0.492 273 Q N 0.045 119.994 119.800 0.248 0.000 2.291 273 Q HA 0.019 4.359 4.340 0.001 0.000 0.206 273 Q C 1.941 178.130 176.000 0.315 0.000 0.976 273 Q CA 1.184 57.150 55.803 0.272 0.000 0.875 273 Q CB 0.013 28.927 28.738 0.294 0.000 0.927 273 Q HN 0.544 nan 8.270 nan 0.000 0.450 274 L N -1.344 120.040 121.223 0.268 0.000 2.554 274 L HA 0.150 4.490 4.340 0.001 0.000 0.226 274 L C 1.212 178.270 176.870 0.312 0.000 1.137 274 L CA 0.418 55.446 54.840 0.314 0.000 0.863 274 L CB -0.312 41.846 42.059 0.166 0.000 0.985 274 L HN 0.274 nan 8.230 nan 0.000 0.451 275 A N -0.928 122.024 122.820 0.219 0.000 3.930 275 A HA -0.316 4.005 4.320 0.001 0.000 0.267 275 A C 0.490 178.174 177.584 0.167 0.000 0.971 275 A CA 1.686 53.818 52.037 0.159 0.000 1.197 275 A CB -1.852 17.224 19.000 0.127 0.000 1.073 275 A HN 0.594 nan 8.150 nan 0.000 0.871 276 H N -0.234 118.877 119.070 0.069 0.000 2.812 276 H HA 0.720 5.276 4.556 0.001 0.000 0.355 276 H C -0.212 175.132 175.328 0.026 0.000 1.207 276 H CA 0.058 56.126 56.048 0.032 0.000 1.217 276 H CB 0.995 30.766 29.762 0.015 0.000 1.874 276 H HN 0.437 nan 8.280 nan 0.000 0.581 277 E N 0.476 120.322 120.200 -0.590 0.000 2.266 277 E HA 0.240 4.590 4.350 0.001 0.000 0.277 277 E C -0.984 175.562 176.600 -0.091 0.000 1.018 277 E CA -0.678 55.544 56.400 -0.296 0.000 0.840 277 E CB 0.727 30.219 29.700 -0.347 0.000 1.082 277 E HN 0.689 nan 8.360 nan 0.000 0.395 278 T N 0.632 115.158 114.554 -0.046 0.000 2.893 278 T HA 0.362 4.712 4.350 0.001 0.000 0.324 278 T C 0.069 174.734 174.700 -0.059 0.000 1.082 278 T CA -0.824 61.265 62.100 -0.018 0.000 0.983 278 T CB 0.956 69.814 68.868 -0.017 0.000 1.005 278 T HN 0.517 nan 8.240 nan 0.000 0.475 279 K N 1.733 122.106 120.400 -0.044 0.000 2.272 279 K HA 0.350 4.670 4.320 0.001 0.000 0.259 279 K C 1.533 178.087 176.600 -0.077 0.000 1.280 279 K CA 0.478 56.732 56.287 -0.054 0.000 1.275 279 K CB -1.813 30.667 32.500 -0.032 0.000 0.800 279 K HN 2.170 nan 8.250 nan 0.000 0.484 280 G N -0.555 108.192 108.800 -0.089 0.000 2.341 280 G HA2 0.125 4.085 3.960 0.001 0.000 0.292 280 G HA3 0.125 4.085 3.960 0.001 0.000 0.292 280 G C 0.265 175.078 174.900 -0.146 0.000 1.021 280 G CA 1.405 46.442 45.100 -0.104 0.000 0.905 280 G HN 1.852 nan 8.290 nan 0.000 0.508 281 K N -1.840 118.455 120.400 -0.176 0.000 2.426 281 K HA 0.970 5.290 4.320 0.001 0.000 0.251 281 K C 0.496 176.919 176.600 -0.296 0.000 0.941 281 K CA 0.855 56.970 56.287 -0.287 0.000 0.808 281 K CB 0.931 33.244 32.500 -0.312 0.000 1.265 281 K HN 1.204 nan 8.250 nan 0.000 0.432 282 E N 0.449 120.397 120.200 -0.421 0.000 2.442 282 E HA 0.431 4.781 4.350 0.001 0.000 0.195 282 E C 0.270 176.806 176.600 -0.107 0.000 1.030 282 E CA 1.215 57.461 56.400 -0.255 0.000 0.869 282 E CB -0.697 28.894 29.700 -0.182 0.000 0.857 282 E HN 1.031 nan 8.360 nan 0.000 0.505 283 F N -3.903 116.024 119.950 -0.039 0.000 2.789 283 F HA 0.819 5.346 4.527 0.001 0.000 0.319 283 F C -0.689 175.098 175.800 -0.021 0.000 1.168 283 F CA -2.208 55.776 58.000 -0.027 0.000 0.934 283 F CB 1.274 40.251 39.000 -0.037 0.000 1.375 283 F HN -0.017 nan 8.300 nan 0.000 0.480 284 A N 1.299 124.325 122.820 0.343 0.000 2.340 284 A HA 0.674 4.994 4.320 0.001 0.000 0.297 284 A C -0.225 177.470 177.584 0.184 0.000 1.195 284 A CA -0.640 51.523 52.037 0.210 0.000 0.769 284 A CB 0.597 19.661 19.000 0.107 0.000 1.163 284 A HN 0.920 nan 8.150 nan 0.000 0.472 285 L N 1.496 122.838 121.223 0.198 0.000 2.179 285 L HA 0.065 4.405 4.340 0.001 0.000 0.208 285 L C 1.263 178.142 176.870 0.015 0.000 1.096 285 L CA 1.472 56.360 54.840 0.080 0.000 0.779 285 L CB -0.214 41.908 42.059 0.106 0.000 0.922 285 L HN 0.824 nan 8.230 nan 0.000 0.443 286 T N -3.519 111.057 114.554 0.037 0.000 2.876 286 T HA 0.506 4.856 4.350 0.001 0.000 0.289 286 T C -2.738 171.995 174.700 0.054 0.000 1.014 286 T CA -2.308 59.800 62.100 0.013 0.000 0.986 286 T CB 1.811 70.684 68.868 0.009 0.000 1.021 286 T HN -0.305 nan 8.240 nan 0.000 0.458 287 P HA 0.244 nan 4.420 nan 0.000 0.264 287 P C -0.387 177.149 177.300 0.393 0.000 1.179 287 P CA -0.210 62.994 63.100 0.173 0.000 0.763 287 P CB 0.171 31.929 31.700 0.097 0.000 0.806 288 I N -1.947 118.856 120.570 0.390 0.000 2.892 288 I HA 0.527 4.698 4.170 0.001 0.000 0.306 288 I C -0.621 175.412 176.117 -0.141 0.000 1.078 288 I CA -1.553 59.893 61.300 0.244 0.000 1.032 288 I CB 2.431 40.495 38.000 0.106 0.000 1.229 288 I HN 0.014 nan 8.210 nan 0.000 0.435 289 K N 3.152 123.179 120.400 -0.622 0.000 2.379 289 K HA 0.291 4.611 4.320 0.001 0.000 0.284 289 K C -0.045 176.149 176.600 -0.677 0.000 1.044 289 K CA -0.088 55.633 56.287 -0.944 0.000 0.974 289 K CB 0.856 32.832 32.500 -0.874 0.000 0.962 289 K HN 0.809 nan 8.250 nan 0.000 0.474 290 T N -0.684 113.585 114.554 -0.474 0.000 2.945 290 T HA 0.236 4.586 4.350 0.001 0.000 0.286 290 T C 0.449 175.021 174.700 -0.212 0.000 1.025 290 T CA -1.010 60.915 62.100 -0.292 0.000 1.039 290 T CB 1.382 70.229 68.868 -0.035 0.000 1.068 290 T HN 0.503 nan 8.240 nan 0.000 0.497 291 E N 0.955 121.100 120.200 -0.092 0.000 2.359 291 E HA 0.203 4.553 4.350 0.001 0.000 0.187 291 E C -0.154 176.428 176.600 -0.030 0.000 1.081 291 E CA -0.202 56.168 56.400 -0.050 0.000 0.929 291 E CB -0.173 29.534 29.700 0.013 0.000 1.086 291 E HN 0.497 nan 8.360 nan 0.000 0.462 292 L N 1.807 123.008 121.223 -0.037 0.000 2.410 292 L HA 0.256 4.596 4.340 0.001 0.000 0.273 292 L C 0.492 177.340 176.870 -0.037 0.000 1.152 292 L CA 0.195 55.011 54.840 -0.041 0.000 0.855 292 L CB 0.248 42.274 42.059 -0.055 0.000 1.129 292 L HN 0.049 nan 8.230 nan 0.000 0.463 293 K N 1.347 121.725 120.400 -0.036 0.000 2.426 293 K HA 0.426 4.747 4.320 0.001 0.000 0.251 293 K C -0.310 176.277 176.600 -0.022 0.000 0.941 293 K CA -0.730 55.547 56.287 -0.017 0.000 0.808 293 K CB 1.113 33.607 32.500 -0.010 0.000 1.265 293 K HN 0.665 nan 8.250 nan 0.000 0.432 294 D N 0.386 120.787 120.400 0.001 0.000 2.956 294 D HA -0.127 4.513 4.640 0.001 0.000 0.240 294 D C -0.781 175.501 176.300 -0.029 0.000 1.141 294 D CA 0.695 54.697 54.000 0.004 0.000 0.820 294 D CB -1.102 39.699 40.800 0.001 0.000 0.988 294 D HN 0.479 nan 8.370 nan 0.000 0.417 295 I N 0.971 121.517 120.570 -0.039 0.000 2.312 295 I HA 0.172 4.343 4.170 0.001 0.000 0.290 295 I C 1.814 177.894 176.117 -0.061 0.000 1.008 295 I CA -0.255 60.953 61.300 -0.153 0.000 1.226 295 I CB 1.444 39.222 38.000 -0.370 0.000 1.371 295 I HN 0.097 nan 8.210 nan 0.000 0.468 296 R N 4.145 124.613 120.500 -0.054 0.000 2.112 296 R HA 0.111 4.451 4.340 0.001 0.000 0.216 296 R C -0.242 176.138 176.300 0.133 0.000 1.080 296 R CA 0.664 56.806 56.100 0.070 0.000 0.996 296 R CB 0.316 30.655 30.300 0.065 0.000 0.902 296 R HN 0.727 nan 8.270 nan 0.000 0.449 297 H N -1.308 117.626 119.070 -0.226 0.000 3.094 297 H HA 0.384 4.941 4.556 0.000 0.000 0.335 297 H C -1.799 173.176 175.328 -0.590 0.000 1.254 297 H CA -0.666 55.187 56.048 -0.325 0.000 1.240 297 H CB 1.091 30.832 29.762 -0.035 0.000 1.936 297 H HN 0.031 nan 8.280 nan 0.000 0.536 298 I N 3.254 122.904 120.570 -1.534 0.000 2.436 298 I HA 0.733 4.904 4.170 0.001 0.000 0.289 298 I C -0.367 175.255 176.117 -0.825 0.000 1.010 298 I CA -0.714 59.942 61.300 -1.073 0.000 1.098 298 I CB 1.644 38.949 38.000 -1.158 0.000 1.266 298 I HN 0.679 nan 8.210 nan 0.000 0.434 299 A N 4.214 126.777 122.820 -0.428 0.000 2.435 299 A HA 1.047 5.367 4.320 0.001 0.000 0.296 299 A C -0.404 177.080 177.584 -0.167 0.000 1.147 299 A CA -0.654 51.271 52.037 -0.187 0.000 0.775 299 A CB 2.038 21.031 19.000 -0.011 0.000 1.340 299 A HN 0.888 nan 8.150 nan 0.000 0.427 300 G N -1.626 107.084 108.800 -0.150 0.000 2.519 300 G HA2 0.610 4.570 3.960 0.001 0.000 0.292 300 G HA3 0.610 4.570 3.960 0.001 0.000 0.292 300 G C -0.280 174.439 174.900 -0.303 0.000 1.507 300 G CA 0.327 45.267 45.100 -0.267 0.000 0.806 300 G HN 1.422 nan 8.290 nan 0.000 0.523 301 G N -1.118 107.346 108.800 -0.560 0.000 2.849 301 G HA2 0.464 4.424 3.960 0.001 0.000 0.174 301 G HA3 0.464 4.424 3.960 0.001 0.000 0.174 301 G C 0.800 175.604 174.900 -0.160 0.000 1.370 301 G CA 0.143 45.067 45.100 -0.293 0.000 1.040 301 G HN 0.634 nan 8.290 nan 0.000 0.582 302 Q N -0.913 118.828 119.800 -0.099 0.000 1.990 302 Q HA -0.055 4.285 4.340 0.001 0.000 0.200 302 Q C 1.070 177.007 176.000 -0.105 0.000 0.980 302 Q CA 1.169 56.894 55.803 -0.130 0.000 0.832 302 Q CB -0.008 28.495 28.738 -0.392 0.000 0.897 302 Q HN 0.501 nan 8.270 nan 0.000 0.427 303 H N -0.723 118.447 119.070 0.167 0.000 2.510 303 H HA 0.209 4.766 4.556 0.001 0.000 0.266 303 H C -0.464 174.973 175.328 0.182 0.000 1.146 303 H CA 0.037 56.150 56.048 0.109 0.000 0.993 303 H CB 0.128 29.711 29.762 -0.298 0.000 1.727 303 H HN 0.330 nan 8.280 nan 0.000 0.590 304 H N -1.741 117.416 119.070 0.144 0.000 3.079 304 H HA 0.458 5.014 4.556 0.001 0.000 0.356 304 H C -1.552 173.839 175.328 0.105 0.000 1.221 304 H CA -0.616 55.506 56.048 0.123 0.000 1.185 304 H CB 1.334 31.152 29.762 0.093 0.000 1.882 304 H HN -0.120 nan 8.280 nan 0.000 0.543 305 T N 2.611 117.197 114.554 0.054 0.000 2.848 305 T HA 0.380 4.731 4.350 0.001 0.000 0.285 305 T C -0.333 174.377 174.700 0.016 0.000 0.995 305 T CA -0.613 61.461 62.100 -0.043 0.000 0.970 305 T CB 1.731 70.600 68.868 0.001 0.000 0.976 305 T HN 0.412 nan 8.240 nan 0.000 0.441 306 V N 4.841 124.739 119.914 -0.027 0.000 2.370 306 V HA 0.491 4.611 4.120 0.001 0.000 0.279 306 V C -0.173 175.872 176.094 -0.082 0.000 1.029 306 V CA -0.716 61.608 62.300 0.039 0.000 0.870 306 V CB 1.043 32.940 31.823 0.122 0.000 0.984 306 V HN 0.766 nan 8.190 nan 0.000 0.451 307 I N 5.885 126.409 120.570 -0.076 0.000 2.378 307 I HA 0.403 4.573 4.170 0.001 0.000 0.291 307 I C -0.729 175.330 176.117 -0.097 0.000 0.992 307 I CA -0.683 60.517 61.300 -0.166 0.000 1.154 307 I CB 1.741 39.637 38.000 -0.174 0.000 1.315 307 I HN 0.375 nan 8.210 nan 0.000 0.448 308 L N 7.577 128.729 121.223 -0.119 0.000 2.276 308 L HA 0.472 4.812 4.340 0.001 0.000 0.286 308 L C 0.442 177.271 176.870 -0.069 0.000 1.024 308 L CA 0.089 54.903 54.840 -0.044 0.000 0.826 308 L CB 1.186 43.263 42.059 0.030 0.000 1.211 308 L HN 0.733 nan 8.230 nan 0.000 0.422 309 T N -0.093 114.433 114.554 -0.046 0.000 2.824 309 T HA 0.257 4.608 4.350 0.001 0.000 0.277 309 T C 1.329 176.024 174.700 -0.007 0.000 0.975 309 T CA 0.092 62.167 62.100 -0.040 0.000 0.966 309 T CB 0.700 69.547 68.868 -0.034 0.000 1.054 309 T HN 0.702 nan 8.240 nan 0.000 0.533 310 T N -1.958 112.598 114.554 0.003 0.000 3.023 310 T HA -0.062 4.289 4.350 0.001 0.000 0.266 310 T C 1.051 175.763 174.700 0.021 0.000 1.093 310 T CA 0.891 63.005 62.100 0.023 0.000 1.129 310 T CB -0.683 68.205 68.868 0.033 0.000 0.899 310 T HN 0.755 nan 8.240 nan 0.000 0.491 311 D N 1.990 122.397 120.400 0.011 0.000 2.324 311 D HA 0.072 4.712 4.640 0.001 0.000 0.235 311 D C 0.948 177.253 176.300 0.008 0.000 1.095 311 D CA -0.261 53.744 54.000 0.009 0.000 0.871 311 D CB -0.987 39.814 40.800 0.003 0.000 0.906 311 D HN 0.539 nan 8.370 nan 0.000 0.522 312 L N -2.905 118.326 121.223 0.012 0.000 3.865 312 L HA -0.256 4.084 4.340 0.001 0.000 0.408 312 L C 0.578 177.451 176.870 0.005 0.000 1.209 312 L CA 0.768 55.618 54.840 0.016 0.000 0.940 312 L CB -2.590 39.483 42.059 0.022 0.000 1.971 312 L HN 0.445 nan 8.230 nan 0.000 0.899 313 K N -0.336 120.061 120.400 -0.005 0.000 2.166 313 K HA 0.739 5.059 4.320 0.001 0.000 0.245 313 K C -0.262 176.330 176.600 -0.012 0.000 0.967 313 K CA 0.135 56.413 56.287 -0.016 0.000 0.863 313 K CB 2.183 34.669 32.500 -0.024 0.000 1.107 313 K HN 0.307 nan 8.250 nan 0.000 0.436 314 C N 1.304 120.593 119.300 -0.017 0.000 2.379 314 C HA 0.873 5.333 4.460 0.001 0.000 0.323 314 C C -0.301 174.681 174.990 -0.013 0.000 1.262 314 C CA -0.090 58.931 59.018 0.005 0.000 1.581 314 C CB -0.143 27.626 27.740 0.049 0.000 2.221 314 C HN 0.811 nan 8.230 nan 0.000 0.497 315 S N 2.921 118.619 115.700 -0.004 0.000 2.599 315 S HA 0.855 5.326 4.470 0.001 0.000 0.287 315 S C -0.617 173.995 174.600 0.021 0.000 1.105 315 S CA -0.560 57.634 58.200 -0.011 0.000 0.899 315 S CB 1.830 65.013 63.200 -0.028 0.000 1.100 315 S HN 1.353 nan 8.310 nan 0.000 0.482 316 V N -0.751 119.182 119.914 0.032 0.000 3.078 316 V HA 1.023 5.144 4.120 0.001 0.000 0.311 316 V C -0.744 175.394 176.094 0.073 0.000 1.138 316 V CA -0.931 61.418 62.300 0.081 0.000 1.007 316 V CB 1.311 33.217 31.823 0.138 0.000 1.045 316 V HN 0.976 nan 8.190 nan 0.000 0.432 317 V N -1.124 118.856 119.914 0.110 0.000 3.114 317 V HA 1.134 5.255 4.120 0.001 0.000 0.308 317 V C 0.176 176.377 176.094 0.179 0.000 1.168 317 V CA 0.204 62.575 62.300 0.119 0.000 1.015 317 V CB 1.033 32.919 31.823 0.106 0.000 1.050 317 V HN 2.702 nan 8.190 nan 0.000 0.433 318 G N 2.380 111.289 108.800 0.182 0.000 2.270 318 G HA2 0.220 4.180 3.960 0.001 0.000 0.268 318 G HA3 0.220 4.180 3.960 0.001 0.000 0.268 318 G C -0.774 174.232 174.900 0.177 0.000 1.312 318 G CA -0.435 44.803 45.100 0.230 0.000 1.050 318 G HN 1.568 nan 8.290 nan 0.000 0.474 319 R N 0.356 120.915 120.500 0.097 0.000 2.404 319 R HA 0.629 4.969 4.340 0.001 0.000 0.291 319 R C -1.795 174.501 176.300 -0.005 0.000 1.025 319 R CA -1.066 55.037 56.100 0.005 0.000 0.991 319 R CB 2.313 32.416 30.300 -0.328 0.000 1.053 319 R HN 0.325 nan 8.270 nan 0.000 0.479 320 P HA -0.039 nan 4.420 nan 0.000 0.224 320 P C -0.600 176.672 177.300 -0.047 0.000 1.157 320 P CA 0.541 63.630 63.100 -0.018 0.000 0.799 320 P CB 0.207 31.895 31.700 -0.019 0.000 0.809 321 E N 0.300 120.450 120.200 -0.082 0.000 2.765 321 E HA -0.125 4.226 4.350 0.001 0.000 0.256 321 E C -0.290 176.271 176.600 -0.066 0.000 0.935 321 E CA 0.788 57.067 56.400 -0.203 0.000 0.954 321 E CB -0.912 28.659 29.700 -0.216 0.000 0.908 321 E HN 0.215 nan 8.360 nan 0.000 0.500 322 Y N 0.392 120.679 120.300 -0.021 0.000 4.668 322 Y HA -0.254 4.296 4.550 0.001 0.000 0.234 322 Y C 1.253 177.145 175.900 -0.014 0.000 1.056 322 Y CA 0.682 58.771 58.100 -0.018 0.000 2.025 322 Y CB -2.012 36.434 38.460 -0.024 0.000 1.613 322 Y HN 0.881 nan 8.280 nan 0.000 0.653 323 G N 0.737 109.578 108.800 0.068 0.000 2.356 323 G HA2 -0.407 3.553 3.960 0.001 0.000 0.296 323 G HA3 -0.407 3.553 3.960 0.001 0.000 0.296 323 G C 1.073 176.050 174.900 0.128 0.000 1.022 323 G CA 0.740 45.879 45.100 0.064 0.000 0.961 323 G HN 0.897 nan 8.290 nan 0.000 0.510 324 R N -0.956 119.571 120.500 0.046 0.000 2.307 324 R HA 0.253 4.594 4.340 0.001 0.000 0.199 324 R C 1.878 178.219 176.300 0.069 0.000 1.000 324 R CA 0.982 57.030 56.100 -0.088 0.000 1.023 324 R CB -0.126 29.895 30.300 -0.465 0.000 0.908 324 R HN 0.481 nan 8.270 nan 0.000 0.473 325 L N 0.323 121.608 121.223 0.103 0.000 2.477 325 L HA 0.284 4.624 4.340 0.001 0.000 0.220 325 L C 1.119 177.943 176.870 -0.076 0.000 1.106 325 L CA 0.538 55.443 54.840 0.109 0.000 0.851 325 L CB 0.065 42.144 42.059 0.034 0.000 0.994 325 L HN 0.546 nan 8.230 nan 0.000 0.462 326 G N 0.663 109.304 108.800 -0.265 0.000 2.179 326 G HA2 -0.285 3.676 3.960 0.001 0.000 0.257 326 G HA3 -0.285 3.676 3.960 0.001 0.000 0.257 326 G C 0.659 175.264 174.900 -0.492 0.000 1.010 326 G CA 0.471 45.076 45.100 -0.825 0.000 0.736 326 G HN 0.360 nan 8.290 nan 0.000 0.513 327 L N -0.807 120.264 121.223 -0.253 0.000 2.616 327 L HA 0.471 4.811 4.340 0.001 0.000 0.229 327 L C 1.953 178.747 176.870 -0.127 0.000 1.110 327 L CA 0.558 55.290 54.840 -0.180 0.000 0.884 327 L CB -0.080 41.908 42.059 -0.118 0.000 1.115 327 L HN 1.000 nan 8.230 nan 0.000 0.481 328 G N 0.879 109.613 108.800 -0.110 0.000 2.662 328 G HA2 -0.308 3.652 3.960 0.001 0.000 0.236 328 G HA3 -0.308 3.652 3.960 0.001 0.000 0.236 328 G C -0.181 174.688 174.900 -0.051 0.000 1.212 328 G CA 0.065 45.122 45.100 -0.072 0.000 0.968 328 G HN 0.182 nan 8.290 nan 0.000 0.576 329 D N 1.569 121.942 120.400 -0.044 0.000 3.032 329 D HA 0.401 5.042 4.640 0.001 0.000 0.241 329 D C 0.861 177.139 176.300 -0.037 0.000 1.196 329 D CA 0.073 54.051 54.000 -0.037 0.000 0.927 329 D CB -0.508 40.273 40.800 -0.032 0.000 1.129 329 D HN 0.421 nan 8.370 nan 0.000 0.458 330 V N 1.247 121.138 119.914 -0.039 0.000 2.530 330 V HA 0.431 4.551 4.120 0.001 0.000 0.282 330 V C 1.485 177.561 176.094 -0.030 0.000 1.048 330 V CA 0.283 62.564 62.300 -0.032 0.000 0.997 330 V CB 1.031 32.836 31.823 -0.030 0.000 0.987 330 V HN 0.348 nan 8.190 nan 0.000 0.477 331 K N 2.204 122.590 120.400 -0.023 0.000 2.399 331 K HA 0.228 4.548 4.320 0.001 0.000 0.196 331 K C 0.387 176.982 176.600 -0.009 0.000 1.103 331 K CA 0.247 56.520 56.287 -0.022 0.000 0.986 331 K CB 0.179 32.666 32.500 -0.022 0.000 0.952 331 K HN 0.697 nan 8.250 nan 0.000 0.541 332 D N -0.229 120.170 120.400 -0.001 0.000 2.228 332 D HA 0.354 4.994 4.640 0.001 0.000 0.247 332 D C -0.559 175.760 176.300 0.032 0.000 0.995 332 D CA -0.749 53.259 54.000 0.013 0.000 0.903 332 D CB 2.050 42.854 40.800 0.006 0.000 1.205 332 D HN -0.042 nan 8.370 nan 0.000 0.459 333 V N 1.891 121.839 119.914 0.057 0.000 2.458 333 V HA -0.014 4.106 4.120 0.001 0.000 0.287 333 V C 0.438 176.575 176.094 0.071 0.000 1.009 333 V CA -0.225 62.132 62.300 0.096 0.000 1.091 333 V CB 0.674 32.584 31.823 0.145 0.000 0.960 333 V HN 0.237 nan 8.190 nan 0.000 0.476 334 V N 5.786 125.743 119.914 0.073 0.000 2.446 334 V HA 0.054 4.175 4.120 0.001 0.000 0.276 334 V C 1.181 177.316 176.094 0.068 0.000 1.030 334 V CA 0.393 62.726 62.300 0.055 0.000 1.033 334 V CB 0.777 32.630 31.823 0.050 0.000 0.993 334 V HN 1.050 nan 8.190 nan 0.000 0.477 335 E N 4.153 124.379 120.200 0.043 0.000 2.201 335 E HA 0.150 4.500 4.350 0.001 0.000 0.193 335 E C 1.053 177.671 176.600 0.031 0.000 0.957 335 E CA 0.619 57.041 56.400 0.037 0.000 0.858 335 E CB 0.337 30.041 29.700 0.008 0.000 0.816 335 E HN 0.699 nan 8.360 nan 0.000 0.475 336 K N 1.911 122.324 120.400 0.020 0.000 2.159 336 K HA 0.379 4.699 4.320 0.001 0.000 0.266 336 K C -2.763 173.848 176.600 0.019 0.000 0.975 336 K CA -2.112 54.186 56.287 0.018 0.000 0.865 336 K CB 0.385 32.888 32.500 0.006 0.000 1.087 336 K HN -0.073 nan 8.250 nan 0.000 0.446 337 P HA 0.013 nan 4.420 nan 0.000 0.250 337 P C -0.661 176.637 177.300 -0.004 0.000 1.161 337 P CA 0.473 63.577 63.100 0.006 0.000 0.863 337 P CB -0.104 31.592 31.700 -0.007 0.000 0.827 338 T N 5.211 119.763 114.554 -0.003 0.000 2.749 338 T HA 0.339 4.689 4.350 0.001 0.000 0.287 338 T C 0.563 175.245 174.700 -0.031 0.000 0.970 338 T CA -0.539 61.550 62.100 -0.017 0.000 0.980 338 T CB 0.476 69.333 68.868 -0.018 0.000 0.924 338 T HN 0.282 nan 8.240 nan 0.000 0.456 339 I N 4.456 125.002 120.570 -0.041 0.000 2.618 339 I HA 0.155 4.325 4.170 0.001 0.000 0.284 339 I C -0.049 176.017 176.117 -0.085 0.000 1.146 339 I CA -0.405 60.862 61.300 -0.055 0.000 1.425 339 I CB 0.515 38.485 38.000 -0.051 0.000 1.383 339 I HN 0.278 nan 8.210 nan 0.000 0.562 340 V N 8.839 128.683 119.914 -0.116 0.000 2.485 340 V HA 0.039 4.159 4.120 0.001 0.000 0.287 340 V C 1.461 177.445 176.094 -0.183 0.000 1.022 340 V CA 0.788 62.971 62.300 -0.196 0.000 1.067 340 V CB 0.242 31.878 31.823 -0.311 0.000 0.967 340 V HN 1.024 nan 8.190 nan 0.000 0.479 341 K N 5.099 125.397 120.400 -0.170 0.000 2.001 341 K HA -0.114 4.206 4.320 0.001 0.000 0.208 341 K C 2.013 178.523 176.600 -0.150 0.000 1.048 341 K CA 1.717 57.923 56.287 -0.134 0.000 0.932 341 K CB -0.507 31.928 32.500 -0.108 0.000 0.715 341 K HN 0.660 nan 8.250 nan 0.000 0.437 342 K N -0.146 120.144 120.400 -0.182 0.000 2.360 342 K HA 0.032 4.352 4.320 0.001 0.000 0.201 342 K C 0.052 176.517 176.600 -0.224 0.000 1.046 342 K CA 0.236 56.422 56.287 -0.169 0.000 0.945 342 K CB -0.447 31.959 32.500 -0.157 0.000 0.750 342 K HN 0.375 nan 8.250 nan 0.000 0.464 343 L N 2.036 123.090 121.223 -0.282 0.000 2.433 343 L HA 0.048 4.388 4.340 0.001 0.000 0.284 343 L C 1.103 177.855 176.870 -0.197 0.000 1.120 343 L CA -0.340 54.306 54.840 -0.323 0.000 0.879 343 L CB 0.903 42.781 42.059 -0.301 0.000 1.232 343 L HN 0.241 nan 8.230 nan 0.000 0.454 344 T N -1.876 112.578 114.554 -0.167 0.000 3.023 344 T HA 0.130 4.480 4.350 0.001 0.000 0.249 344 T C 0.706 175.367 174.700 -0.065 0.000 1.050 344 T CA -0.293 61.752 62.100 -0.092 0.000 1.088 344 T CB 0.211 69.042 68.868 -0.062 0.000 0.946 344 T HN 0.413 nan 8.240 nan 0.000 0.480 345 E N 1.360 121.517 120.200 -0.071 0.000 2.369 345 E HA 0.371 4.721 4.350 0.001 0.000 0.255 345 E C -0.380 176.205 176.600 -0.025 0.000 1.172 345 E CA -0.460 55.924 56.400 -0.028 0.000 0.932 345 E CB 0.618 30.321 29.700 0.005 0.000 1.040 345 E HN 0.259 nan 8.360 nan 0.000 0.454 346 K N 1.219 121.620 120.400 0.002 0.000 2.322 346 K HA 0.198 4.518 4.320 0.001 0.000 0.283 346 K C -0.496 176.119 176.600 0.024 0.000 1.042 346 K CA -0.276 56.018 56.287 0.011 0.000 0.958 346 K CB 0.508 33.020 32.500 0.021 0.000 0.984 346 K HN 0.275 nan 8.250 nan 0.000 0.473 347 I N 3.871 124.458 120.570 0.027 0.000 2.377 347 I HA 0.054 4.224 4.170 0.001 0.000 0.293 347 I C 1.017 177.168 176.117 0.056 0.000 0.987 347 I CA -0.413 60.917 61.300 0.050 0.000 1.185 347 I CB 1.365 39.398 38.000 0.056 0.000 1.341 347 I HN 0.462 nan 8.210 nan 0.000 0.455 348 V N 1.940 121.894 119.914 0.067 0.000 3.528 348 V HA 0.390 4.510 4.120 0.001 0.000 0.294 348 V C 0.452 176.578 176.094 0.053 0.000 1.404 348 V CA -0.009 62.328 62.300 0.061 0.000 1.065 348 V CB 0.313 32.177 31.823 0.069 0.000 0.904 348 V HN 0.736 nan 8.190 nan 0.000 0.435 349 S N 0.189 115.928 115.700 0.064 0.000 2.556 349 S HA 0.676 5.146 4.470 0.001 0.000 0.280 349 S C -1.132 173.524 174.600 0.093 0.000 1.141 349 S CA 0.099 58.326 58.200 0.044 0.000 0.883 349 S CB 1.753 64.968 63.200 0.025 0.000 1.103 349 S HN 1.493 nan 8.310 nan 0.000 0.453 350 V N 1.126 121.103 119.914 0.105 0.000 2.962 350 V HA 1.102 5.223 4.120 0.001 0.000 0.313 350 V C 0.214 176.393 176.094 0.142 0.000 1.099 350 V CA -0.056 62.334 62.300 0.151 0.000 0.971 350 V CB 1.254 33.178 31.823 0.168 0.000 1.028 350 V HN 1.303 nan 8.190 nan 0.000 0.430 351 G N -0.185 108.697 108.800 0.137 0.000 2.690 351 G HA2 0.680 4.640 3.960 0.001 0.000 0.291 351 G HA3 0.680 4.640 3.960 0.001 0.000 0.291 351 G C -1.556 173.434 174.900 0.150 0.000 1.403 351 G CA -0.567 44.608 45.100 0.125 0.000 0.864 351 G HN 1.103 nan 8.290 nan 0.000 0.480 352 C N -0.562 118.797 119.300 0.100 0.000 2.880 352 C HA 0.884 5.344 4.460 0.001 0.000 0.320 352 C C 0.819 175.826 174.990 0.029 0.000 1.176 352 C CA -0.106 58.936 59.018 0.041 0.000 1.390 352 C CB 1.360 29.059 27.740 -0.068 0.000 1.846 352 C HN 1.141 nan 8.230 nan 0.000 0.478 353 G N 0.658 109.479 108.800 0.035 0.000 2.613 353 G HA2 0.452 4.413 3.960 0.001 0.000 0.303 353 G HA3 0.452 4.413 3.960 0.001 0.000 0.303 353 G C 0.527 175.411 174.900 -0.026 0.000 1.312 353 G CA -0.184 44.901 45.100 -0.025 0.000 1.036 353 G HN 0.828 nan 8.290 nan 0.000 0.513 354 E N -1.702 118.468 120.200 -0.050 0.000 2.097 354 E HA -0.139 4.211 4.350 0.001 0.000 0.196 354 E C 1.083 177.704 176.600 0.034 0.000 1.000 354 E CA 1.385 57.763 56.400 -0.036 0.000 0.804 354 E CB 0.103 29.776 29.700 -0.045 0.000 0.740 354 E HN 0.115 nan 8.360 nan 0.000 0.454 355 V N 0.647 120.575 119.914 0.024 0.000 2.864 355 V HA 0.196 4.317 4.120 0.001 0.000 0.378 355 V C -0.884 175.151 176.094 -0.100 0.000 1.346 355 V CA -0.407 61.897 62.300 0.007 0.000 1.328 355 V CB -0.045 31.737 31.823 -0.068 0.000 1.361 355 V HN 0.413 nan 8.190 nan 0.000 0.641 356 C N -1.242 117.999 119.300 -0.098 0.000 3.311 356 C HA 0.939 5.400 4.460 0.001 0.000 0.325 356 C C -0.348 174.356 174.990 -0.477 0.000 1.352 356 C CA -0.432 58.381 59.018 -0.342 0.000 1.308 356 C CB 1.328 28.859 27.740 -0.347 0.000 1.619 356 C HN 0.400 nan 8.230 nan 0.000 0.469 357 S N -0.243 114.832 115.700 -1.041 0.000 2.595 357 S HA 0.891 5.361 4.470 0.001 0.000 0.281 357 S C -1.809 171.773 174.600 -1.696 0.000 1.117 357 S CA -0.401 57.083 58.200 -1.193 0.000 0.873 357 S CB 1.296 63.819 63.200 -1.129 0.000 1.108 357 S HN 0.773 nan 8.310 nan 0.000 0.477 358 Y N 0.005 119.907 120.300 -0.662 0.000 2.545 358 Y HA 0.766 5.317 4.550 0.001 0.000 0.348 358 Y C -0.138 175.699 175.900 -0.106 0.000 1.002 358 Y CA -1.015 56.884 58.100 -0.335 0.000 1.039 358 Y CB 1.983 40.399 38.460 -0.074 0.000 1.271 358 Y HN 0.834 nan 8.280 nan 0.000 0.467 359 A N 1.302 124.299 122.820 0.295 0.000 2.437 359 A HA 0.733 5.053 4.320 0.001 0.000 0.293 359 A C -1.965 175.804 177.584 0.308 0.000 1.038 359 A CA -0.646 51.585 52.037 0.322 0.000 0.708 359 A CB 0.898 20.155 19.000 0.428 0.000 1.251 359 A HN 0.473 nan 8.150 nan 0.000 0.409 360 V N 3.011 123.054 119.914 0.214 0.000 2.370 360 V HA 0.537 4.657 4.120 0.001 0.000 0.283 360 V C 0.901 177.077 176.094 0.136 0.000 1.023 360 V CA -0.000 62.403 62.300 0.173 0.000 0.857 360 V CB 1.435 33.336 31.823 0.130 0.000 0.985 360 V HN 1.085 nan 8.190 nan 0.000 0.443 361 T N 1.966 116.600 114.554 0.133 0.000 2.828 361 T HA 0.324 4.674 4.350 0.001 0.000 0.290 361 T C 1.306 176.036 174.700 0.050 0.000 1.019 361 T CA -0.272 61.883 62.100 0.092 0.000 1.031 361 T CB 1.023 69.957 68.868 0.111 0.000 1.001 361 T HN 0.503 nan 8.240 nan 0.000 0.531 362 I N 0.709 121.310 120.570 0.051 0.000 2.614 362 I HA -0.130 4.040 4.170 0.001 0.000 0.258 362 I C 1.765 177.918 176.117 0.061 0.000 1.189 362 I CA 1.605 62.944 61.300 0.066 0.000 1.462 362 I CB -0.180 37.857 38.000 0.062 0.000 1.092 362 I HN 0.809 nan 8.210 nan 0.000 0.442 363 D N -0.178 120.217 120.400 -0.007 0.000 2.271 363 D HA 0.015 4.655 4.640 0.001 0.000 0.206 363 D C 1.565 177.605 176.300 -0.434 0.000 0.967 363 D CA 1.129 55.090 54.000 -0.066 0.000 0.867 363 D CB 0.332 41.118 40.800 -0.024 0.000 0.960 363 D HN 0.420 nan 8.370 nan 0.000 0.509 364 G N 0.620 109.160 108.800 -0.434 0.000 2.198 364 G HA2 -0.175 3.785 3.960 0.001 0.000 0.156 364 G HA3 -0.175 3.785 3.960 0.001 0.000 0.156 364 G C 0.081 174.836 174.900 -0.241 0.000 1.012 364 G CA -0.431 44.276 45.100 -0.655 0.000 0.692 364 G HN 0.271 nan 8.290 nan 0.000 0.492 365 K N -0.509 119.831 120.400 -0.100 0.000 2.102 365 K HA 0.728 5.048 4.320 0.001 0.000 0.244 365 K C -0.618 176.004 176.600 0.037 0.000 1.021 365 K CA -0.591 55.676 56.287 -0.033 0.000 0.913 365 K CB 1.342 33.858 32.500 0.025 0.000 1.062 365 K HN 0.219 nan 8.250 nan 0.000 0.485 366 L N 1.706 122.916 121.223 -0.021 0.000 2.439 366 L HA 0.373 4.714 4.340 0.001 0.000 0.270 366 L C -1.852 175.019 176.870 0.003 0.000 0.972 366 L CA -0.321 54.556 54.840 0.061 0.000 0.836 366 L CB 0.947 42.997 42.059 -0.015 0.000 1.255 366 L HN 0.494 nan 8.230 nan 0.000 0.404 367 Y N 2.433 122.840 120.300 0.178 0.000 2.487 367 Y HA 0.816 5.366 4.550 0.000 0.000 0.337 367 Y C 0.431 176.503 175.900 0.287 0.000 1.076 367 Y CA -0.146 58.101 58.100 0.246 0.000 1.115 367 Y CB 2.375 41.024 38.460 0.316 0.000 1.235 367 Y HN 0.713 nan 8.280 nan 0.000 0.468 368 S N 0.692 116.644 115.700 0.420 0.000 2.570 368 S HA 0.796 5.267 4.470 0.001 0.000 0.270 368 S C -1.725 173.038 174.600 0.272 0.000 1.149 368 S CA -0.892 57.377 58.200 0.114 0.000 0.837 368 S CB 1.814 65.073 63.200 0.099 0.000 1.124 368 S HN 0.845 nan 8.310 nan 0.000 0.465 369 W N -0.479 120.740 121.300 -0.134 0.000 3.059 369 W HA 0.815 5.475 4.660 0.001 0.000 0.329 369 W C -0.059 176.368 176.519 -0.153 0.000 1.246 369 W CA -0.192 57.095 57.345 -0.096 0.000 1.190 369 W CB 0.239 29.667 29.460 -0.053 0.000 1.423 369 W HN 1.787 nan 8.180 nan 0.000 0.571 370 G N 0.216 109.087 108.800 0.118 0.000 2.337 370 G HA2 0.225 4.186 3.960 0.001 0.000 0.197 370 G HA3 0.225 4.186 3.960 0.001 0.000 0.197 370 G C -0.823 174.083 174.900 0.010 0.000 1.238 370 G CA -0.491 44.611 45.100 0.004 0.000 1.119 370 G HN 1.373 nan 8.290 nan 0.000 0.514 371 S N 0.533 116.208 115.700 -0.041 0.000 2.488 371 S HA 0.498 4.968 4.470 0.001 0.000 0.278 371 S C 1.355 175.930 174.600 -0.041 0.000 1.259 371 S CA 1.038 59.207 58.200 -0.053 0.000 1.061 371 S CB 0.560 63.653 63.200 -0.178 0.000 0.910 371 S HN 1.993 nan 8.310 nan 0.000 0.491 372 G N 3.379 112.176 108.800 -0.005 0.000 3.393 372 G HA2 0.084 4.045 3.960 0.001 0.000 0.255 372 G HA3 0.084 4.045 3.960 0.001 0.000 0.255 372 G C 1.014 175.919 174.900 0.008 0.000 1.097 372 G CA -0.006 45.101 45.100 0.012 0.000 0.780 372 G HN 0.684 nan 8.290 nan 0.000 0.540 373 V N 0.519 120.423 119.914 -0.017 0.000 2.867 373 V HA -0.077 4.044 4.120 0.001 0.000 0.260 373 V C 1.575 177.667 176.094 -0.004 0.000 1.099 373 V CA 1.809 64.100 62.300 -0.016 0.000 1.122 373 V CB -0.332 31.460 31.823 -0.053 0.000 0.708 373 V HN 0.507 nan 8.190 nan 0.000 0.490 374 N N 0.426 119.126 118.700 0.000 0.000 2.234 374 N HA 0.185 4.925 4.740 0.001 0.000 0.227 374 N C -0.113 175.424 175.510 0.046 0.000 1.151 374 N CA 0.067 53.130 53.050 0.022 0.000 0.865 374 N CB 0.187 38.685 38.487 0.018 0.000 1.066 374 N HN 0.397 nan 8.380 nan 0.000 0.515 375 N N 1.452 120.179 118.700 0.045 0.000 2.727 375 N HA -0.208 4.532 4.740 0.001 0.000 0.249 375 N C 0.008 175.577 175.510 0.098 0.000 1.048 375 N CA 0.744 53.831 53.050 0.063 0.000 0.714 375 N CB -0.931 37.590 38.487 0.058 0.000 0.959 375 N HN 0.613 nan 8.380 nan 0.000 0.544 376 Q N -0.286 119.577 119.800 0.106 0.000 2.408 376 Q HA 0.185 4.525 4.340 0.001 0.000 0.205 376 Q C 2.007 178.178 176.000 0.286 0.000 0.919 376 Q CA 0.298 56.208 55.803 0.178 0.000 0.932 376 Q CB 0.366 29.185 28.738 0.135 0.000 1.058 376 Q HN 0.502 nan 8.270 nan 0.000 0.517 377 L N -0.556 120.775 121.223 0.181 0.000 2.395 377 L HA 0.107 4.447 4.340 0.001 0.000 0.218 377 L C 1.483 178.461 176.870 0.180 0.000 1.130 377 L CA 0.754 55.703 54.840 0.181 0.000 0.826 377 L CB -0.345 41.760 42.059 0.076 0.000 0.941 377 L HN 0.435 nan 8.230 nan 0.000 0.451 378 G N 0.327 109.203 108.800 0.127 0.000 2.212 378 G HA2 -0.296 3.664 3.960 0.001 0.000 0.266 378 G HA3 -0.296 3.664 3.960 0.001 0.000 0.266 378 G C 0.131 175.030 174.900 -0.003 0.000 0.978 378 G CA 0.421 45.539 45.100 0.029 0.000 0.632 378 G HN 0.245 nan 8.290 nan 0.000 0.537 379 V N -0.618 119.310 119.914 0.023 0.000 3.049 379 V HA 0.859 4.979 4.120 0.001 0.000 0.309 379 V C 0.614 176.724 176.094 0.026 0.000 1.148 379 V CA 1.193 63.499 62.300 0.010 0.000 0.990 379 V CB 1.685 33.507 31.823 -0.002 0.000 1.039 379 V HN 2.403 nan 8.190 nan 0.000 0.430 380 G N 4.159 112.970 108.800 0.019 0.000 2.757 380 G HA2 -0.096 3.864 3.960 0.001 0.000 0.638 380 G HA3 -0.096 3.864 3.960 0.001 0.000 0.638 380 G C -0.504 174.409 174.900 0.023 0.000 1.344 380 G CA 0.240 45.355 45.100 0.024 0.000 0.855 380 G HN 1.130 nan 8.290 nan 0.000 0.537 381 D N 0.179 120.594 120.400 0.024 0.000 2.788 381 D HA 0.524 5.164 4.640 0.001 0.000 0.289 381 D C 1.387 177.703 176.300 0.026 0.000 1.340 381 D CA 1.347 55.361 54.000 0.023 0.000 0.831 381 D CB -0.537 40.274 40.800 0.018 0.000 1.103 381 D HN 1.948 nan 8.370 nan 0.000 0.476 382 G N 0.504 109.322 108.800 0.030 0.000 2.179 382 G HA2 -0.213 3.747 3.960 0.001 0.000 0.220 382 G HA3 -0.213 3.747 3.960 0.001 0.000 0.220 382 G C -0.064 174.857 174.900 0.035 0.000 0.990 382 G CA -0.318 44.800 45.100 0.030 0.000 0.646 382 G HN 0.351 nan 8.290 nan 0.000 0.517 383 D N 1.875 122.298 120.400 0.038 0.000 2.345 383 D HA 0.409 5.050 4.640 0.001 0.000 0.247 383 D C 0.057 176.390 176.300 0.055 0.000 1.108 383 D CA -0.114 53.914 54.000 0.046 0.000 0.894 383 D CB 0.815 41.639 40.800 0.040 0.000 1.203 383 D HN 0.166 nan 8.370 nan 0.000 0.430 384 D N 1.780 122.223 120.400 0.072 0.000 2.425 384 D HA 0.049 4.689 4.640 0.001 0.000 0.247 384 D C 0.223 176.572 176.300 0.083 0.000 1.147 384 D CA 0.199 54.253 54.000 0.089 0.000 0.879 384 D CB 0.722 41.607 40.800 0.142 0.000 1.179 384 D HN 0.129 nan 8.370 nan 0.000 0.456 385 E N 2.478 122.736 120.200 0.096 0.000 2.081 385 E HA 0.139 4.489 4.350 0.001 0.000 0.281 385 E C 0.951 177.628 176.600 0.128 0.000 0.986 385 E CA -0.329 56.138 56.400 0.111 0.000 0.796 385 E CB 1.367 31.152 29.700 0.142 0.000 1.085 385 E HN 0.397 nan 8.360 nan 0.000 0.398 386 L N 1.085 122.350 121.223 0.070 0.000 2.313 386 L HA 0.056 4.396 4.340 0.001 0.000 0.214 386 L C 0.670 177.519 176.870 -0.035 0.000 1.119 386 L CA 1.007 55.864 54.840 0.029 0.000 0.809 386 L CB 0.077 42.136 42.059 0.001 0.000 0.933 386 L HN 0.276 nan 8.230 nan 0.000 0.449 387 E N -0.525 119.661 120.200 -0.024 0.000 2.288 387 E HA 0.321 4.672 4.350 0.001 0.000 0.268 387 E C -2.444 174.142 176.600 -0.022 0.000 0.885 387 E CA -2.415 53.919 56.400 -0.111 0.000 0.767 387 E CB 1.819 31.469 29.700 -0.083 0.000 1.220 387 E HN -0.218 nan 8.360 nan 0.000 0.427 388 P HA -0.036 nan 4.420 nan 0.000 0.258 388 P C -0.851 176.663 177.300 0.356 0.000 1.187 388 P CA 0.580 63.786 63.100 0.176 0.000 0.767 388 P CB 0.190 31.816 31.700 -0.124 0.000 0.770 389 I N 4.295 125.084 120.570 0.365 0.000 2.433 389 I HA 0.200 4.370 4.170 0.001 0.000 0.292 389 I C 0.435 176.550 176.117 -0.003 0.000 1.001 389 I CA -1.019 60.392 61.300 0.185 0.000 1.119 389 I CB 1.765 39.829 38.000 0.106 0.000 1.289 389 I HN 0.069 nan 8.210 nan 0.000 0.438 390 V N 7.934 127.663 119.914 -0.308 0.000 2.655 390 V HA 0.135 4.255 4.120 0.001 0.000 0.300 390 V C 0.011 175.945 176.094 -0.267 0.000 1.044 390 V CA -0.023 61.907 62.300 -0.617 0.000 1.095 390 V CB 1.490 32.910 31.823 -0.671 0.000 0.952 390 V HN 0.424 nan 8.190 nan 0.000 0.485 391 V N 7.946 127.719 119.914 -0.234 0.000 2.304 391 V HA 0.273 4.393 4.120 0.001 0.000 0.262 391 V C -0.002 176.002 176.094 -0.150 0.000 1.061 391 V CA -0.162 62.048 62.300 -0.150 0.000 0.872 391 V CB 0.994 32.729 31.823 -0.147 0.000 1.077 391 V HN 0.830 nan 8.190 nan 0.000 0.480 392 V N 3.036 122.879 119.914 -0.117 0.000 2.304 392 V HA 0.884 5.004 4.120 0.001 0.000 0.278 392 V C 0.051 176.100 176.094 -0.075 0.000 1.018 392 V CA -0.178 62.064 62.300 -0.097 0.000 0.814 392 V CB 0.791 32.564 31.823 -0.085 0.000 1.021 392 V HN 0.755 nan 8.190 nan 0.000 0.440 393 S N 3.194 118.847 115.700 -0.078 0.000 2.811 393 S HA 0.524 4.995 4.470 0.001 0.000 0.311 393 S C 0.898 175.465 174.600 -0.055 0.000 1.152 393 S CA -0.275 57.889 58.200 -0.061 0.000 0.864 393 S CB 1.945 65.106 63.200 -0.065 0.000 1.226 393 S HN 0.717 nan 8.310 nan 0.000 0.541 394 K N 0.930 121.304 120.400 -0.043 0.000 2.052 394 K HA -0.228 4.092 4.320 0.001 0.000 0.215 394 K C 1.058 177.634 176.600 -0.039 0.000 1.053 394 K CA 2.408 58.674 56.287 -0.035 0.000 0.934 394 K CB -0.701 31.782 32.500 -0.029 0.000 0.717 394 K HN 0.725 nan 8.250 nan 0.000 0.450 395 N N -0.896 117.775 118.700 -0.049 0.000 2.383 395 N HA -0.029 4.712 4.740 0.001 0.000 0.192 395 N C 0.509 175.981 175.510 -0.062 0.000 1.141 395 N CA 0.840 53.860 53.050 -0.049 0.000 0.851 395 N CB 0.624 39.082 38.487 -0.048 0.000 0.976 395 N HN 0.419 nan 8.380 nan 0.000 0.465 396 T N -5.638 108.872 114.554 -0.073 0.000 2.966 396 T HA 0.121 4.471 4.350 0.001 0.000 0.254 396 T C 0.984 175.645 174.700 -0.064 0.000 0.961 396 T CA -0.254 61.797 62.100 -0.083 0.000 0.915 396 T CB -0.225 68.566 68.868 -0.129 0.000 1.186 396 T HN 0.046 nan 8.240 nan 0.000 0.505 397 Q N 1.356 121.123 119.800 -0.055 0.000 2.242 397 Q HA 0.487 4.827 4.340 0.001 0.000 0.284 397 Q C 1.358 177.340 176.000 -0.031 0.000 1.130 397 Q CA 0.434 56.210 55.803 -0.045 0.000 0.940 397 Q CB -1.693 27.022 28.738 -0.037 0.000 1.146 397 Q HN 1.781 nan 8.270 nan 0.000 0.388 398 G N 1.314 110.096 108.800 -0.029 0.000 2.221 398 G HA2 -0.180 3.780 3.960 0.001 0.000 0.265 398 G HA3 -0.180 3.780 3.960 0.001 0.000 0.265 398 G C 0.052 174.952 174.900 -0.000 0.000 1.041 398 G CA 0.429 45.521 45.100 -0.014 0.000 0.807 398 G HN 0.695 nan 8.290 nan 0.000 0.502 399 K N -0.544 119.852 120.400 -0.007 0.000 2.352 399 K HA 0.531 4.851 4.320 0.001 0.000 0.240 399 K C -0.630 175.991 176.600 0.034 0.000 1.017 399 K CA -1.039 55.262 56.287 0.023 0.000 0.851 399 K CB 1.141 33.646 32.500 0.009 0.000 1.261 399 K HN 0.225 nan 8.250 nan 0.000 0.451 400 H N 1.665 120.735 119.070 -0.001 0.000 2.641 400 H HA 0.238 4.795 4.556 0.001 0.000 0.295 400 H C -0.852 174.485 175.328 0.015 0.000 1.070 400 H CA -0.651 55.403 56.048 0.011 0.000 1.257 400 H CB 0.836 30.606 29.762 0.014 0.000 1.393 400 H HN 0.309 nan 8.280 nan 0.000 0.464 401 M N 5.097 124.707 119.600 0.016 0.000 2.211 401 M HA 0.144 4.624 4.480 0.001 0.000 0.356 401 M C -0.240 176.144 176.300 0.140 0.000 1.216 401 M CA 0.141 55.482 55.300 0.068 0.000 1.134 401 M CB 0.417 33.028 32.600 0.018 0.000 1.564 401 M HN 0.655 nan 8.290 nan 0.000 0.463 402 L N 3.240 124.547 121.223 0.139 0.000 2.614 402 L HA 0.390 4.730 4.340 0.001 0.000 0.185 402 L C -0.290 176.633 176.870 0.089 0.000 1.098 402 L CA 0.039 54.956 54.840 0.128 0.000 0.852 402 L CB 0.009 42.131 42.059 0.105 0.000 1.213 402 L HN 0.494 nan 8.230 nan 0.000 0.491 403 L N -0.304 120.967 121.223 0.080 0.000 2.354 403 L HA 0.827 5.167 4.340 0.001 0.000 0.264 403 L C -0.939 175.953 176.870 0.037 0.000 1.008 403 L CA -0.683 54.179 54.840 0.036 0.000 0.819 403 L CB 2.170 44.227 42.059 -0.002 0.000 1.339 403 L HN 0.011 nan 8.230 nan 0.000 0.420 404 A N 1.252 124.035 122.820 -0.062 0.000 2.437 404 A HA 0.732 5.052 4.320 0.001 0.000 0.293 404 A C -1.081 176.265 177.584 -0.397 0.000 1.038 404 A CA -0.416 51.450 52.037 -0.286 0.000 0.708 404 A CB 1.984 20.938 19.000 -0.076 0.000 1.251 404 A HN 0.483 nan 8.150 nan 0.000 0.409 405 S N 1.069 116.385 115.700 -0.640 0.000 2.566 405 S HA 0.728 5.198 4.470 0.001 0.000 0.273 405 S C -0.090 174.180 174.600 -0.550 0.000 1.157 405 S CA 0.220 58.164 58.200 -0.428 0.000 0.938 405 S CB 1.243 64.287 63.200 -0.259 0.000 1.087 405 S HN 1.849 nan 8.310 nan 0.000 0.474 406 G N 1.892 110.494 108.800 -0.330 0.000 2.441 406 G HA2 0.709 4.670 3.960 0.001 0.000 0.334 406 G HA3 0.709 4.670 3.960 0.001 0.000 0.334 406 G C 0.290 174.973 174.900 -0.361 0.000 1.161 406 G CA -0.216 44.694 45.100 -0.316 0.000 0.935 406 G HN 0.949 nan 8.290 nan 0.000 0.488 407 G N -0.619 107.832 108.800 -0.581 0.000 3.099 407 G HA2 0.488 4.448 3.960 0.001 0.000 0.151 407 G HA3 0.488 4.448 3.960 0.001 0.000 0.151 407 G C 1.136 175.895 174.900 -0.235 0.000 1.265 407 G CA 0.484 45.309 45.100 -0.458 0.000 0.981 407 G HN 0.953 nan 8.290 nan 0.000 0.601 408 G N -1.022 107.716 108.800 -0.103 0.000 2.404 408 G HA2 0.060 4.020 3.960 0.001 0.000 0.213 408 G HA3 0.060 4.020 3.960 0.001 0.000 0.213 408 G C 1.306 176.203 174.900 -0.005 0.000 1.189 408 G CA 0.849 45.933 45.100 -0.027 0.000 0.796 408 G HN 0.481 nan 8.290 nan 0.000 0.532 409 Q N -0.428 119.410 119.800 0.063 0.000 2.164 409 Q HA 0.163 4.503 4.340 0.001 0.000 0.226 409 Q C 0.039 176.117 176.000 0.129 0.000 0.813 409 Q CA -0.272 55.578 55.803 0.077 0.000 0.978 409 Q CB 0.873 29.664 28.738 0.087 0.000 1.149 409 Q HN 0.778 nan 8.270 nan 0.000 0.489 410 H N -1.717 117.358 119.070 0.007 0.000 2.931 410 H HA 0.856 5.412 4.556 0.000 0.000 0.331 410 H C -1.608 173.710 175.328 -0.016 0.000 1.273 410 H CA -1.140 54.917 56.048 0.015 0.000 1.171 410 H CB 1.614 31.384 29.762 0.013 0.000 1.898 410 H HN -0.065 nan 8.280 nan 0.000 0.562 411 A N 0.885 123.659 122.820 -0.077 0.000 2.574 411 A HA 0.582 4.902 4.320 0.001 0.000 0.297 411 A C -1.584 175.818 177.584 -0.304 0.000 1.062 411 A CA -0.682 51.143 52.037 -0.353 0.000 0.686 411 A CB 1.710 20.537 19.000 -0.288 0.000 1.285 411 A HN 0.733 nan 8.150 nan 0.000 0.403 412 I N 1.079 121.258 120.570 -0.651 0.000 2.608 412 I HA 0.839 5.009 4.170 0.001 0.000 0.295 412 I C -1.715 173.917 176.117 -0.809 0.000 1.049 412 I CA -1.004 60.045 61.300 -0.418 0.000 1.063 412 I CB 1.530 39.461 38.000 -0.114 0.000 1.248 412 I HN 0.652 nan 8.210 nan 0.000 0.424 413 F N 6.175 126.080 119.950 -0.075 0.000 2.640 413 F HA 0.614 5.142 4.527 0.001 0.000 0.324 413 F C -1.094 174.687 175.800 -0.032 0.000 1.077 413 F CA -0.928 57.020 58.000 -0.088 0.000 0.965 413 F CB 1.668 40.609 39.000 -0.099 0.000 1.351 413 F HN 0.184 nan 8.300 nan 0.000 0.487 414 L N 2.098 123.427 121.223 0.175 0.000 2.406 414 L HA 0.682 5.022 4.340 0.001 0.000 0.270 414 L C -1.345 175.586 176.870 0.102 0.000 0.982 414 L CA -0.481 54.423 54.840 0.108 0.000 0.843 414 L CB 1.343 43.442 42.059 0.067 0.000 1.225 414 L HN 0.391 nan 8.230 nan 0.000 0.412 415 V N 4.275 124.238 119.914 0.082 0.000 2.567 415 V HA 0.361 4.481 4.120 0.001 0.000 0.289 415 V C 0.381 176.513 176.094 0.064 0.000 1.049 415 V CA -0.855 61.487 62.300 0.070 0.000 0.969 415 V CB 1.587 33.434 31.823 0.041 0.000 0.995 415 V HN 0.699 nan 8.190 nan 0.000 0.471 416 K N 3.156 123.607 120.400 0.085 0.000 2.412 416 K HA 0.441 4.761 4.320 0.001 0.000 0.284 416 K C 0.213 176.829 176.600 0.028 0.000 1.046 416 K CA -0.135 56.180 56.287 0.048 0.000 0.999 416 K CB 0.475 32.993 32.500 0.030 0.000 0.941 416 K HN 0.876 nan 8.250 nan 0.000 0.474 417 A N 3.742 126.568 122.820 0.010 0.000 2.296 417 A HA 0.141 4.461 4.320 0.001 0.000 0.264 417 A C -0.234 177.348 177.584 -0.004 0.000 1.097 417 A CA -0.431 51.608 52.037 0.003 0.000 0.811 417 A CB 0.337 19.337 19.000 -0.000 0.000 1.072 417 A HN 0.845 nan 8.150 nan 0.000 0.495 418 D N 0.248 120.646 120.400 -0.003 0.000 2.395 418 D HA 0.320 4.960 4.640 0.001 0.000 0.226 418 D C 1.506 177.801 176.300 -0.008 0.000 1.146 418 D CA 0.937 54.934 54.000 -0.006 0.000 0.830 418 D CB 0.397 41.196 40.800 -0.002 0.000 0.958 418 D HN 0.613 nan 8.370 nan 0.000 0.501 419 K N 0.064 120.458 120.400 -0.009 0.000 2.159 419 K HA 0.080 4.401 4.320 0.001 0.000 0.210 419 K C 0.946 177.540 176.600 -0.010 0.000 1.026 419 K CA 0.349 56.631 56.287 -0.008 0.000 0.959 419 K CB -0.623 31.872 32.500 -0.007 0.000 0.890 419 K HN -0.037 nan 8.250 nan 0.000 0.459 420 Q N 0.250 120.044 119.800 -0.011 0.000 2.463 420 Q HA -0.175 4.165 4.340 0.001 0.000 0.299 420 Q C 0.082 176.078 176.000 -0.008 0.000 1.353 420 Q CA 1.068 56.863 55.803 -0.013 0.000 0.828 420 Q CB -3.027 25.698 28.738 -0.021 0.000 1.157 420 Q HN 0.950 nan 8.270 nan 0.000 0.436 421 D N 0.000 120.397 120.400 -0.005 0.000 6.856 421 D HA 0.000 4.640 4.640 0.001 0.000 0.175 421 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 421 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 421 D HN 0.000 nan 8.370 nan 0.000 0.683