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 1dct_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNLISLFSGA GGLDLGFQKA GFRIICANEY DKSIWKTYES NHSAKLIKGD DATA SEQUENCE ISKISSDEFP KCDGIIGGPP CQSWSEGGSL RGIDDPRGKL FYEYIRILKQ DATA SEQUENCE KKPIFFLAEN VKGMMAQRHN KAVQEFIQEF DNAGYDVHII LLNANDYGVA DATA SEQUENCE QDRKRVFYIG FRKELNINYL PPIPHLIKPT FKDVIWDLKD NPIPALDKNK DATA SEQUENCE TNGNKCIYPN HEYFIGSYST IFMSRNRVRQ WNEPAFTVQA SGRQCQLHPQ DATA SEQUENCE APVMLKVSKN LNKFVEGKEH LYRRLTVREC ARVQGFPDDF IFHYESLNDG DATA SEQUENCE YKMIGNAVPV NLAYEIAKTI KSAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.483 176.300 0.305 0.000 1.140 1 M CA 0.000 55.452 55.300 0.254 0.000 0.988 1 M CB 0.000 32.846 32.600 0.411 0.000 1.302 2 N N 3.359 122.199 118.700 0.233 0.000 2.443 2 N HA 0.611 5.350 4.740 -0.001 0.000 0.295 2 N C -1.022 174.580 175.510 0.153 0.000 1.076 2 N CA -0.253 52.909 53.050 0.187 0.000 0.919 2 N CB 0.741 39.299 38.487 0.119 0.000 1.176 2 N HN 0.041 nan 8.380 nan 0.000 0.487 3 L N -1.193 120.102 121.223 0.120 0.000 2.424 3 L HA 0.717 5.056 4.340 -0.001 0.000 0.258 3 L C -0.567 176.286 176.870 -0.029 0.000 0.995 3 L CA -1.225 53.609 54.840 -0.010 0.000 0.821 3 L CB 1.970 44.007 42.059 -0.037 0.000 1.383 3 L HN 0.428 nan 8.230 nan 0.000 0.410 4 I N -0.380 120.124 120.570 -0.111 0.000 2.412 4 I HA 0.641 4.811 4.170 -0.001 0.000 0.296 4 I C -0.287 175.748 176.117 -0.136 0.000 0.987 4 I CA -0.322 60.931 61.300 -0.078 0.000 1.180 4 I CB 1.926 39.884 38.000 -0.070 0.000 1.340 4 I HN 0.697 nan 8.210 nan 0.000 0.455 5 S N 6.685 122.342 115.700 -0.071 0.000 2.462 5 S HA 0.686 5.156 4.470 -0.001 0.000 0.294 5 S C -0.572 173.970 174.600 -0.096 0.000 1.144 5 S CA -0.693 57.463 58.200 -0.073 0.000 1.088 5 S CB 0.749 63.949 63.200 -0.001 0.000 1.009 5 S HN 0.593 nan 8.310 nan 0.000 0.484 6 L N 4.090 125.250 121.223 -0.105 0.000 2.333 6 L HA 0.595 4.934 4.340 -0.001 0.000 0.269 6 L C -0.470 176.367 176.870 -0.054 0.000 1.010 6 L CA -1.059 53.629 54.840 -0.254 0.000 0.818 6 L CB 0.966 42.731 42.059 -0.489 0.000 1.306 6 L HN 0.856 nan 8.230 nan 0.000 0.430 7 F N -0.003 119.989 119.950 0.070 0.000 3.004 7 F HA -0.220 4.307 4.527 -0.001 0.000 0.264 7 F C 0.922 176.795 175.800 0.121 0.000 0.979 7 F CA 0.561 58.627 58.000 0.109 0.000 0.896 7 F CB -2.128 36.928 39.000 0.094 0.000 0.813 7 F HN 0.466 nan 8.300 nan 0.000 0.804 8 S N -0.617 115.178 115.700 0.159 0.000 3.811 8 S HA 0.459 4.928 4.470 -0.001 0.000 0.205 8 S C 1.725 176.470 174.600 0.241 0.000 1.445 8 S CA -0.397 57.890 58.200 0.146 0.000 1.097 8 S CB 0.095 63.275 63.200 -0.034 0.000 1.350 8 S HN 0.813 nan 8.310 nan 0.000 0.471 9 G N 2.895 111.889 108.800 0.323 0.000 3.610 9 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.215 9 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.215 9 G C 1.421 176.619 174.900 0.496 0.000 0.980 9 G CA 0.856 46.181 45.100 0.375 0.000 0.774 9 G HN 0.886 nan 8.290 nan 0.000 1.250 10 A N -1.619 121.505 122.820 0.506 0.000 2.016 10 A HA 0.456 4.776 4.320 -0.001 0.000 0.217 10 A C 1.960 179.920 177.584 0.628 0.000 1.162 10 A CA 1.626 54.010 52.037 0.579 0.000 0.662 10 A CB -0.281 18.982 19.000 0.438 0.000 0.812 10 A HN 2.401 nan 8.150 nan 0.000 0.450 11 G N -2.299 106.828 108.800 0.545 0.000 2.186 11 G HA2 0.055 4.015 3.960 -0.001 0.000 0.130 11 G HA3 0.055 4.015 3.960 -0.001 0.000 0.130 11 G C 1.014 176.160 174.900 0.410 0.000 1.031 11 G CA 0.434 45.785 45.100 0.417 0.000 0.697 11 G HN 1.054 nan 8.290 nan 0.000 0.494 12 G N 0.514 109.541 108.800 0.379 0.000 2.480 12 G HA2 -0.114 3.845 3.960 -0.001 0.000 0.216 12 G HA3 -0.114 3.845 3.960 -0.001 0.000 0.216 12 G C 1.808 176.790 174.900 0.137 0.000 1.200 12 G CA 1.420 46.577 45.100 0.095 0.000 0.782 12 G HN 0.747 nan 8.290 nan 0.000 0.554 13 L N 0.408 121.758 121.223 0.212 0.000 2.042 13 L HA -0.095 4.245 4.340 -0.001 0.000 0.210 13 L C 2.627 179.685 176.870 0.313 0.000 1.076 13 L CA 1.816 56.812 54.840 0.260 0.000 0.749 13 L CB -0.332 41.848 42.059 0.201 0.000 0.893 13 L HN 0.198 nan 8.230 nan 0.000 0.432 14 D N -0.621 119.940 120.400 0.269 0.000 2.149 14 D HA -0.224 4.415 4.640 -0.001 0.000 0.198 14 D C 2.261 178.772 176.300 0.353 0.000 0.990 14 D CA 1.215 55.395 54.000 0.300 0.000 0.839 14 D CB -0.125 40.842 40.800 0.277 0.000 0.948 14 D HN 0.268 nan 8.370 nan 0.000 0.460 15 L N 0.270 121.678 121.223 0.308 0.000 2.005 15 L HA -0.052 4.288 4.340 -0.001 0.000 0.207 15 L C 2.642 179.626 176.870 0.189 0.000 1.072 15 L CA 1.469 56.434 54.840 0.209 0.000 0.744 15 L CB -1.007 41.104 42.059 0.087 0.000 0.895 15 L HN 0.153 nan 8.230 nan 0.000 0.433 16 G N -0.164 108.752 108.800 0.192 0.000 2.491 16 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.218 16 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.218 16 G C 1.387 176.426 174.900 0.232 0.000 1.180 16 G CA 0.747 45.961 45.100 0.190 0.000 0.774 16 G HN 0.178 nan 8.290 nan 0.000 0.562 17 F N 0.986 121.054 119.950 0.197 0.000 2.216 17 F HA -0.011 4.515 4.527 -0.001 0.000 0.300 17 F C 3.064 179.106 175.800 0.402 0.000 1.085 17 F CA 1.414 59.583 58.000 0.282 0.000 1.326 17 F CB -0.153 38.922 39.000 0.125 0.000 1.027 17 F HN 0.192 nan 8.300 nan 0.000 0.497 18 Q N -0.192 119.861 119.800 0.422 0.000 2.172 18 Q HA -0.193 4.146 4.340 -0.001 0.000 0.200 18 Q C 2.141 178.271 176.000 0.216 0.000 0.964 18 Q CA 0.996 56.986 55.803 0.310 0.000 0.855 18 Q CB -0.205 28.680 28.738 0.245 0.000 0.918 18 Q HN 0.338 nan 8.270 nan 0.000 0.444 19 K N 0.133 120.644 120.400 0.186 0.000 2.442 19 K HA -0.065 4.254 4.320 -0.001 0.000 0.198 19 K C 1.549 178.300 176.600 0.251 0.000 1.042 19 K CA 0.778 57.117 56.287 0.086 0.000 0.958 19 K CB 0.112 32.523 32.500 -0.148 0.000 0.766 19 K HN 0.129 nan 8.250 nan 0.000 0.474 20 A N -0.456 122.544 122.820 0.301 0.000 1.997 20 A HA 0.226 4.545 4.320 -0.001 0.000 0.212 20 A C 1.508 179.068 177.584 -0.040 0.000 1.178 20 A CA 1.071 53.217 52.037 0.181 0.000 0.698 20 A CB 0.214 19.308 19.000 0.156 0.000 0.842 20 A HN 0.441 nan 8.150 nan 0.000 0.458 21 G N -2.416 106.369 108.800 -0.025 0.000 2.613 21 G HA2 -0.026 3.933 3.960 -0.001 0.000 0.199 21 G HA3 -0.026 3.933 3.960 -0.001 0.000 0.199 21 G C -0.059 174.772 174.900 -0.114 0.000 0.991 21 G CA -0.342 44.681 45.100 -0.128 0.000 0.756 21 G HN 0.207 nan 8.290 nan 0.000 0.515 22 F N 2.008 122.061 119.950 0.171 0.000 2.471 22 F HA 0.555 5.082 4.527 -0.001 0.000 0.353 22 F C 1.164 177.085 175.800 0.201 0.000 1.113 22 F CA -0.260 57.876 58.000 0.227 0.000 1.262 22 F CB 0.771 39.995 39.000 0.373 0.000 1.146 22 F HN -0.040 nan 8.300 nan 0.000 0.578 23 R N 4.544 125.251 120.500 0.345 0.000 2.229 23 R HA 0.328 4.667 4.340 -0.001 0.000 0.332 23 R C -0.973 175.471 176.300 0.240 0.000 0.989 23 R CA -0.677 55.567 56.100 0.241 0.000 0.842 23 R CB 0.390 30.792 30.300 0.171 0.000 1.119 23 R HN 0.520 nan 8.270 nan 0.000 0.456 24 I N 7.589 128.298 120.570 0.231 0.000 2.372 24 I HA -0.044 4.126 4.170 -0.001 0.000 0.298 24 I C 1.551 177.761 176.117 0.155 0.000 1.137 24 I CA 0.309 61.723 61.300 0.191 0.000 1.314 24 I CB 0.076 38.205 38.000 0.215 0.000 1.444 24 I HN 0.799 nan 8.210 nan 0.000 0.541 25 I N 4.996 125.639 120.570 0.122 0.000 2.353 25 I HA -0.101 4.069 4.170 -0.001 0.000 0.248 25 I C 0.738 176.902 176.117 0.079 0.000 1.119 25 I CA 1.101 62.459 61.300 0.096 0.000 1.417 25 I CB 0.593 38.641 38.000 0.081 0.000 1.078 25 I HN 0.677 nan 8.210 nan 0.000 0.421 26 C N 0.577 119.922 119.300 0.074 0.000 2.811 26 C HA 0.765 5.224 4.460 -0.001 0.000 0.352 26 C C -0.132 174.890 174.990 0.053 0.000 1.098 26 C CA -0.318 58.732 59.018 0.053 0.000 1.295 26 C CB 0.420 28.189 27.740 0.048 0.000 1.758 26 C HN 0.381 nan 8.230 nan 0.000 0.488 27 A N 4.019 126.838 122.820 -0.002 0.000 2.387 27 A HA 0.946 5.265 4.320 -0.001 0.000 0.298 27 A C -0.876 176.638 177.584 -0.117 0.000 1.165 27 A CA -0.611 51.382 52.037 -0.072 0.000 0.814 27 A CB 1.497 20.374 19.000 -0.205 0.000 1.357 27 A HN 1.154 nan 8.150 nan 0.000 0.443 28 N N -0.347 118.269 118.700 -0.141 0.000 2.503 28 N HA 0.473 5.213 4.740 -0.001 0.000 0.287 28 N C -1.755 173.685 175.510 -0.116 0.000 1.096 28 N CA -0.085 52.892 53.050 -0.122 0.000 0.936 28 N CB 1.802 40.334 38.487 0.074 0.000 1.570 28 N HN 0.664 nan 8.380 nan 0.000 0.504 29 E N 2.275 122.428 120.200 -0.079 0.000 2.290 29 E HA 0.216 4.565 4.350 -0.001 0.000 0.274 29 E C -0.816 176.038 176.600 0.422 0.000 0.889 29 E CA -0.695 55.808 56.400 0.171 0.000 0.760 29 E CB 0.484 30.302 29.700 0.197 0.000 1.206 29 E HN 0.554 nan 8.360 nan 0.000 0.419 30 Y N 2.504 123.019 120.300 0.357 0.000 2.397 30 Y HA 0.326 4.875 4.550 -0.001 0.000 0.292 30 Y C 0.453 176.663 175.900 0.516 0.000 1.115 30 Y CA 0.243 58.610 58.100 0.445 0.000 1.208 30 Y CB 0.086 38.701 38.460 0.257 0.000 1.046 30 Y HN 0.433 nan 8.280 nan 0.000 0.552 31 D N 2.425 122.520 120.400 -0.509 0.000 2.371 31 D HA -0.014 4.626 4.640 -0.001 0.000 0.256 31 D C 1.128 176.730 176.300 -1.164 0.000 1.193 31 D CA 0.184 53.644 54.000 -0.899 0.000 0.881 31 D CB 1.102 41.638 40.800 -0.439 0.000 1.143 31 D HN 0.442 nan 8.370 nan 0.000 0.473 32 K N 2.109 121.651 120.400 -1.430 0.000 2.032 32 K HA -0.181 4.139 4.320 -0.001 0.000 0.209 32 K C 1.503 177.490 176.600 -1.022 0.000 1.048 32 K CA 1.522 56.671 56.287 -1.897 0.000 0.927 32 K CB -0.098 31.790 32.500 -1.020 0.000 0.712 32 K HN 0.445 nan 8.250 nan 0.000 0.441 33 S N -0.008 115.363 115.700 -0.547 0.000 2.584 33 S HA -0.059 4.410 4.470 -0.001 0.000 0.240 33 S C 1.638 176.181 174.600 -0.094 0.000 0.975 33 S CA 0.718 58.781 58.200 -0.227 0.000 0.949 33 S CB -0.406 62.730 63.200 -0.107 0.000 0.761 33 S HN 0.367 nan 8.310 nan 0.000 0.536 34 I N -1.508 118.965 120.570 -0.162 0.000 3.300 34 I HA 0.115 4.284 4.170 -0.001 0.000 0.279 34 I C 1.831 178.117 176.117 0.282 0.000 1.172 34 I CA -0.133 61.236 61.300 0.116 0.000 1.431 34 I CB -0.340 37.776 38.000 0.193 0.000 1.240 34 I HN 0.238 nan 8.210 nan 0.000 0.453 35 W N 2.371 123.747 121.300 0.126 0.000 2.244 35 W HA -0.350 4.310 4.660 -0.000 0.000 0.336 35 W C 2.542 179.163 176.519 0.169 0.000 1.352 35 W CA 1.795 59.217 57.345 0.128 0.000 1.343 35 W CB -1.440 28.055 29.460 0.057 0.000 1.111 35 W HN 0.135 nan 8.180 nan 0.000 0.481 36 K N -0.184 120.424 120.400 0.346 0.000 2.002 36 K HA -0.126 4.194 4.320 -0.001 0.000 0.209 36 K C 2.064 178.838 176.600 0.289 0.000 1.048 36 K CA 2.630 59.076 56.287 0.265 0.000 0.930 36 K CB -1.031 31.575 32.500 0.175 0.000 0.714 36 K HN 0.031 nan 8.250 nan 0.000 0.438 37 T N 0.047 114.767 114.554 0.276 0.000 2.684 37 T HA -0.184 4.165 4.350 -0.001 0.000 0.267 37 T C 1.547 176.326 174.700 0.132 0.000 1.036 37 T CA 1.754 63.940 62.100 0.143 0.000 1.148 37 T CB -0.602 68.388 68.868 0.204 0.000 0.863 37 T HN 0.336 nan 8.240 nan 0.000 0.436 38 Y N 1.758 122.190 120.300 0.219 0.000 2.133 38 Y HA -0.099 4.451 4.550 -0.001 0.000 0.287 38 Y C 2.439 178.498 175.900 0.266 0.000 1.134 38 Y CA 1.447 59.715 58.100 0.281 0.000 1.133 38 Y CB -0.253 38.348 38.460 0.236 0.000 0.987 38 Y HN 0.251 nan 8.280 nan 0.000 0.502 39 E N -0.482 119.948 120.200 0.385 0.000 2.085 39 E HA -0.212 4.138 4.350 -0.001 0.000 0.194 39 E C 2.226 178.890 176.600 0.107 0.000 0.994 39 E CA 1.632 58.186 56.400 0.258 0.000 0.801 39 E CB -0.235 29.604 29.700 0.233 0.000 0.743 39 E HN 0.406 nan 8.360 nan 0.000 0.453 40 S N 0.809 116.553 115.700 0.073 0.000 2.419 40 S HA -0.076 4.394 4.470 -0.001 0.000 0.233 40 S C 1.366 175.873 174.600 -0.154 0.000 1.016 40 S CA 0.797 58.993 58.200 -0.005 0.000 0.974 40 S CB -0.058 63.173 63.200 0.051 0.000 0.786 40 S HN 0.278 nan 8.310 nan 0.000 0.492 41 N N -0.059 118.504 118.700 -0.228 0.000 2.197 41 N HA 0.109 4.849 4.740 -0.001 0.000 0.201 41 N C -0.348 174.908 175.510 -0.423 0.000 1.148 41 N CA 0.197 53.025 53.050 -0.370 0.000 0.883 41 N CB 0.614 38.726 38.487 -0.625 0.000 1.012 41 N HN 0.468 nan 8.380 nan 0.000 0.507 42 H N -0.637 118.304 119.070 -0.215 0.000 2.821 42 H HA 0.196 4.752 4.556 -0.001 0.000 0.373 42 H C 0.530 175.846 175.328 -0.021 0.000 1.165 42 H CA -0.333 55.623 56.048 -0.154 0.000 1.154 42 H CB 2.111 31.646 29.762 -0.379 0.000 1.765 42 H HN -0.021 nan 8.280 nan 0.000 0.549 43 S N 0.752 116.546 115.700 0.158 0.000 2.503 43 S HA 0.200 4.670 4.470 -0.001 0.000 0.215 43 S C 1.071 175.766 174.600 0.158 0.000 1.003 43 S CA -0.050 58.226 58.200 0.125 0.000 0.910 43 S CB 0.189 63.441 63.200 0.088 0.000 0.790 43 S HN 0.688 nan 8.310 nan 0.000 0.514 44 A N 2.609 125.562 122.820 0.221 0.000 2.565 44 A HA 0.242 4.562 4.320 -0.001 0.000 0.237 44 A C 0.437 178.140 177.584 0.198 0.000 1.053 44 A CA -0.121 52.045 52.037 0.215 0.000 0.755 44 A CB -0.190 18.979 19.000 0.281 0.000 0.980 44 A HN 0.639 nan 8.150 nan 0.000 0.506 45 K N 0.942 121.404 120.400 0.105 0.000 2.469 45 K HA 0.259 4.578 4.320 -0.001 0.000 0.274 45 K C -0.898 175.705 176.600 0.006 0.000 0.983 45 K CA -0.022 56.289 56.287 0.040 0.000 0.974 45 K CB 0.174 32.668 32.500 -0.009 0.000 0.913 45 K HN 0.523 nan 8.250 nan 0.000 0.493 46 L N 5.100 126.286 121.223 -0.061 0.000 2.408 46 L HA 0.449 4.789 4.340 -0.001 0.000 0.268 46 L C -1.173 175.537 176.870 -0.267 0.000 0.986 46 L CA -0.415 54.316 54.840 -0.182 0.000 0.820 46 L CB 1.773 43.724 42.059 -0.180 0.000 1.303 46 L HN 0.642 nan 8.230 nan 0.000 0.411 47 I N 4.739 125.114 120.570 -0.325 0.000 2.330 47 I HA 0.280 4.449 4.170 -0.001 0.000 0.286 47 I C -0.228 175.625 176.117 -0.440 0.000 1.025 47 I CA -0.630 60.447 61.300 -0.371 0.000 1.197 47 I CB 0.788 38.537 38.000 -0.419 0.000 1.358 47 I HN 0.514 nan 8.210 nan 0.000 0.467 48 K N 5.744 125.760 120.400 -0.641 0.000 2.315 48 K HA 0.567 4.886 4.320 -0.001 0.000 0.291 48 K C 0.157 176.428 176.600 -0.549 0.000 1.074 48 K CA -0.192 55.427 56.287 -1.114 0.000 0.936 48 K CB 0.845 32.204 32.500 -1.902 0.000 1.049 48 K HN 0.834 nan 8.250 nan 0.000 0.471 49 G N 1.957 110.666 108.800 -0.151 0.000 2.376 49 G HA2 -0.057 3.902 3.960 -0.001 0.000 0.302 49 G HA3 -0.057 3.902 3.960 -0.001 0.000 0.302 49 G C -1.869 173.135 174.900 0.174 0.000 1.586 49 G CA -1.064 44.070 45.100 0.056 0.000 0.907 49 G HN 0.493 nan 8.290 nan 0.000 0.655 50 D N 1.245 121.783 120.400 0.230 0.000 2.389 50 D HA 0.034 4.674 4.640 -0.001 0.000 0.263 50 D C 1.746 178.109 176.300 0.104 0.000 1.255 50 D CA -0.262 53.865 54.000 0.212 0.000 0.914 50 D CB 0.688 41.607 40.800 0.198 0.000 1.116 50 D HN 0.426 nan 8.370 nan 0.000 0.502 51 I N 4.763 125.375 120.570 0.069 0.000 2.300 51 I HA -0.284 3.885 4.170 -0.001 0.000 0.252 51 I C 2.281 178.424 176.117 0.045 0.000 1.119 51 I CA 0.849 62.170 61.300 0.036 0.000 1.384 51 I CB 0.411 38.360 38.000 -0.085 0.000 1.062 51 I HN 0.191 nan 8.210 nan 0.000 0.426 52 S N 0.827 116.559 115.700 0.054 0.000 2.537 52 S HA -0.029 4.440 4.470 -0.001 0.000 0.240 52 S C 1.552 176.178 174.600 0.044 0.000 0.981 52 S CA 1.200 59.431 58.200 0.052 0.000 0.948 52 S CB -0.449 62.787 63.200 0.059 0.000 0.759 52 S HN 0.483 nan 8.310 nan 0.000 0.531 53 K N 0.226 120.653 120.400 0.045 0.000 2.367 53 K HA 0.421 4.740 4.320 -0.001 0.000 0.198 53 K C 0.117 176.729 176.600 0.020 0.000 1.132 53 K CA -0.087 56.219 56.287 0.032 0.000 0.941 53 K CB 0.118 32.640 32.500 0.037 0.000 1.052 53 K HN 0.267 nan 8.250 nan 0.000 0.507 54 I N 3.095 123.679 120.570 0.024 0.000 2.578 54 I HA 0.068 4.237 4.170 -0.001 0.000 0.286 54 I C 0.579 176.734 176.117 0.063 0.000 1.126 54 I CA 0.065 61.368 61.300 0.005 0.000 1.380 54 I CB -0.685 37.304 38.000 -0.018 0.000 1.408 54 I HN -0.061 nan 8.210 nan 0.000 0.532 55 S N 5.970 121.686 115.700 0.028 0.000 2.603 55 S HA 0.033 4.503 4.470 -0.001 0.000 0.268 55 S C 1.493 176.156 174.600 0.104 0.000 1.317 55 S CA -0.424 57.804 58.200 0.047 0.000 1.012 55 S CB 1.072 64.279 63.200 0.013 0.000 0.926 55 S HN 0.493 nan 8.310 nan 0.000 0.539 56 S N 1.852 117.607 115.700 0.092 0.000 2.393 56 S HA -0.260 4.210 4.470 -0.001 0.000 0.235 56 S C 1.339 176.030 174.600 0.153 0.000 1.061 56 S CA 2.219 60.489 58.200 0.116 0.000 1.129 56 S CB -0.787 62.422 63.200 0.016 0.000 1.011 56 S HN 0.768 nan 8.310 nan 0.000 0.436 57 D N 0.866 121.302 120.400 0.061 0.000 2.228 57 D HA -0.128 4.511 4.640 -0.001 0.000 0.203 57 D C 1.899 178.199 176.300 0.000 0.000 0.988 57 D CA 0.986 55.002 54.000 0.028 0.000 0.864 57 D CB -0.464 40.336 40.800 -0.001 0.000 0.928 57 D HN 0.565 nan 8.370 nan 0.000 0.469 58 E N -0.047 120.128 120.200 -0.042 0.000 2.171 58 E HA -0.137 4.213 4.350 -0.001 0.000 0.197 58 E C 0.563 176.942 176.600 -0.368 0.000 0.997 58 E CA 0.654 56.910 56.400 -0.240 0.000 0.810 58 E CB -0.084 29.378 29.700 -0.397 0.000 0.738 58 E HN 0.321 nan 8.360 nan 0.000 0.467 59 F N 0.599 120.492 119.950 -0.095 0.000 2.378 59 F HA 0.279 4.806 4.527 -0.001 0.000 0.325 59 F C -1.587 174.166 175.800 -0.078 0.000 1.097 59 F CA -2.320 55.620 58.000 -0.101 0.000 1.079 59 F CB 0.545 39.466 39.000 -0.131 0.000 1.240 59 F HN -0.150 nan 8.300 nan 0.000 0.519 60 P HA 0.173 nan 4.420 nan 0.000 0.284 60 P C -1.292 176.035 177.300 0.045 0.000 1.287 60 P CA -0.836 62.296 63.100 0.052 0.000 0.824 60 P CB 1.247 32.967 31.700 0.033 0.000 1.180 61 K N 0.082 120.498 120.400 0.026 0.000 2.414 61 K HA 0.219 4.538 4.320 -0.001 0.000 0.272 61 K C -0.104 176.503 176.600 0.011 0.000 0.993 61 K CA -0.039 56.256 56.287 0.014 0.000 0.964 61 K CB -0.127 32.384 32.500 0.019 0.000 0.925 61 K HN 0.761 nan 8.250 nan 0.000 0.487 62 C N 0.589 119.884 119.300 -0.008 0.000 3.335 62 C HA 0.491 4.951 4.460 -0.001 0.000 0.356 62 C C 0.314 175.297 174.990 -0.012 0.000 1.570 62 C CA -0.687 58.323 59.018 -0.013 0.000 1.271 62 C CB 0.993 28.697 27.740 -0.060 0.000 1.873 62 C HN 0.908 nan 8.230 nan 0.000 0.439 63 D N -0.013 120.380 120.400 -0.011 0.000 2.470 63 D HA 0.329 4.968 4.640 -0.001 0.000 0.238 63 D C 0.691 176.858 176.300 -0.222 0.000 1.054 63 D CA 1.174 55.187 54.000 0.023 0.000 0.896 63 D CB 1.230 42.143 40.800 0.190 0.000 1.118 63 D HN 0.978 nan 8.370 nan 0.000 0.497 64 G N 0.361 108.892 108.800 -0.448 0.000 2.690 64 G HA2 0.627 4.587 3.960 -0.001 0.000 0.291 64 G HA3 0.627 4.587 3.960 -0.001 0.000 0.291 64 G C -1.487 173.004 174.900 -0.682 0.000 1.403 64 G CA -0.542 43.889 45.100 -1.115 0.000 0.864 64 G HN -0.038 nan 8.290 nan 0.000 0.480 65 I N 1.060 121.241 120.570 -0.647 0.000 2.498 65 I HA 0.512 4.682 4.170 -0.001 0.000 0.290 65 I C -0.349 175.618 176.117 -0.250 0.000 1.032 65 I CA -0.908 60.136 61.300 -0.426 0.000 1.073 65 I CB 2.088 39.769 38.000 -0.532 0.000 1.251 65 I HN 0.550 nan 8.210 nan 0.000 0.426 66 I N 2.350 122.791 120.570 -0.214 0.000 2.582 66 I HA 1.038 5.207 4.170 -0.001 0.000 0.292 66 I C -0.394 175.758 176.117 0.057 0.000 1.066 66 I CA -0.395 60.819 61.300 -0.144 0.000 1.053 66 I CB 2.249 39.912 38.000 -0.563 0.000 1.241 66 I HN 0.661 nan 8.210 nan 0.000 0.421 67 G N 2.510 111.442 108.800 0.219 0.000 2.387 67 G HA2 0.536 4.495 3.960 -0.001 0.000 0.294 67 G HA3 0.536 4.495 3.960 -0.001 0.000 0.294 67 G C -1.250 173.810 174.900 0.266 0.000 1.509 67 G CA -0.315 44.989 45.100 0.341 0.000 0.806 67 G HN 0.996 nan 8.290 nan 0.000 0.546 68 G N 0.913 109.885 108.800 0.286 0.000 3.764 68 G HA2 0.635 4.594 3.960 -0.001 0.000 0.333 68 G HA3 0.635 4.594 3.960 -0.001 0.000 0.333 68 G C -2.451 172.246 174.900 -0.338 0.000 1.551 68 G CA -1.153 43.957 45.100 0.016 0.000 0.995 68 G HN 0.473 nan 8.290 nan 0.000 0.485 69 P HA -0.006 nan 4.420 nan 0.000 0.267 69 P C -2.338 174.675 177.300 -0.478 0.000 1.175 69 P CA -0.313 62.042 63.100 -1.241 0.000 0.763 69 P CB 0.115 31.441 31.700 -0.624 0.000 0.795 70 P HA -0.177 nan 4.420 nan 0.000 0.259 70 P C 0.798 178.117 177.300 0.032 0.000 1.155 70 P CA 0.581 63.594 63.100 -0.146 0.000 0.759 70 P CB -0.129 31.477 31.700 -0.155 0.000 0.753 71 C N 2.005 121.339 119.300 0.056 0.000 2.527 71 C HA -0.002 4.458 4.460 -0.001 0.000 0.280 71 C C 2.112 177.144 174.990 0.070 0.000 1.353 71 C CA 0.203 59.317 59.018 0.160 0.000 1.749 71 C CB -1.315 26.490 27.740 0.108 0.000 2.088 71 C HN 0.401 nan 8.230 nan 0.000 0.508 72 Q N 2.514 122.306 119.800 -0.013 0.000 2.224 72 Q HA -0.197 4.142 4.340 -0.001 0.000 0.213 72 Q C 2.382 178.315 176.000 -0.113 0.000 0.998 72 Q CA 1.327 57.102 55.803 -0.046 0.000 0.895 72 Q CB -0.316 28.392 28.738 -0.051 0.000 0.926 72 Q HN 0.665 nan 8.270 nan 0.000 0.417 73 S N -0.808 114.718 115.700 -0.290 0.000 2.406 73 S HA 0.043 4.513 4.470 -0.001 0.000 0.224 73 S C 1.252 175.654 174.600 -0.330 0.000 1.030 73 S CA 0.065 58.002 58.200 -0.437 0.000 0.958 73 S CB -0.339 62.384 63.200 -0.796 0.000 0.811 73 S HN 0.287 nan 8.310 nan 0.000 0.489 74 W N 2.463 123.749 121.300 -0.024 0.000 2.678 74 W HA 0.371 5.031 4.660 -0.001 0.000 0.256 74 W C 1.580 178.177 176.519 0.131 0.000 1.280 74 W CA -0.077 57.313 57.345 0.074 0.000 1.345 74 W CB -0.209 29.261 29.460 0.015 0.000 1.118 74 W HN 0.178 nan 8.180 nan 0.000 0.629 75 S N 1.324 117.156 115.700 0.221 0.000 2.600 75 S HA -0.028 4.442 4.470 -0.001 0.000 0.265 75 S C 1.322 175.986 174.600 0.106 0.000 1.325 75 S CA -0.217 58.066 58.200 0.139 0.000 1.002 75 S CB 0.846 64.093 63.200 0.078 0.000 0.921 75 S HN 0.410 nan 8.310 nan 0.000 0.554 76 E N 2.049 122.288 120.200 0.064 0.000 2.478 76 E HA 0.118 4.467 4.350 -0.001 0.000 0.194 76 E C 1.655 178.265 176.600 0.018 0.000 1.045 76 E CA 0.470 56.891 56.400 0.035 0.000 0.868 76 E CB -0.457 29.250 29.700 0.013 0.000 0.885 76 E HN 0.721 nan 8.360 nan 0.000 0.505 77 G N 1.434 110.245 108.800 0.020 0.000 2.443 77 G HA2 0.155 4.115 3.960 -0.001 0.000 0.219 77 G HA3 0.155 4.115 3.960 -0.001 0.000 0.219 77 G C 0.669 175.574 174.900 0.008 0.000 1.131 77 G CA 0.604 45.709 45.100 0.008 0.000 0.775 77 G HN 0.539 nan 8.290 nan 0.000 0.547 78 G N -1.604 107.203 108.800 0.012 0.000 2.325 78 G HA2 0.454 4.414 3.960 -0.001 0.000 0.295 78 G HA3 0.454 4.414 3.960 -0.001 0.000 0.295 78 G C 0.245 175.146 174.900 0.000 0.000 1.274 78 G CA 0.490 45.593 45.100 0.006 0.000 0.857 78 G HN 1.240 nan 8.290 nan 0.000 0.499 79 S N -0.992 114.702 115.700 -0.009 0.000 3.232 79 S HA -0.221 4.249 4.470 -0.001 0.000 0.301 79 S C 1.254 175.835 174.600 -0.032 0.000 0.795 79 S CA 1.086 59.272 58.200 -0.024 0.000 1.314 79 S CB -1.401 61.776 63.200 -0.038 0.000 0.834 79 S HN 1.230 nan 8.310 nan 0.000 0.436 80 L N 0.239 121.463 121.223 0.001 0.000 3.033 80 L HA -0.073 4.266 4.340 -0.001 0.000 0.261 80 L C 1.107 177.982 176.870 0.008 0.000 1.153 80 L CA 0.046 54.909 54.840 0.039 0.000 0.888 80 L CB -0.122 41.987 42.059 0.083 0.000 1.136 80 L HN -0.131 nan 8.230 nan 0.000 0.447 81 R N 0.678 121.130 120.500 -0.081 0.000 2.458 81 R HA -0.029 4.310 4.340 -0.001 0.000 0.303 81 R C 1.064 177.179 176.300 -0.309 0.000 1.013 81 R CA -0.326 55.691 56.100 -0.138 0.000 1.026 81 R CB 0.837 31.052 30.300 -0.142 0.000 0.948 81 R HN 0.028 nan 8.270 nan 0.000 0.417 82 G N 2.509 111.120 108.800 -0.315 0.000 3.078 82 G HA2 -0.117 3.843 3.960 -0.001 0.000 0.163 82 G HA3 -0.117 3.843 3.960 -0.001 0.000 0.163 82 G C 1.030 175.484 174.900 -0.743 0.000 1.894 82 G CA -0.312 44.402 45.100 -0.644 0.000 0.951 82 G HN 0.660 nan 8.290 nan 0.000 0.446 83 I N 0.730 121.144 120.570 -0.259 0.000 2.700 83 I HA -0.063 4.106 4.170 -0.001 0.000 0.261 83 I C 0.275 176.342 176.117 -0.083 0.000 1.219 83 I CA 0.644 61.927 61.300 -0.029 0.000 1.463 83 I CB -0.092 38.025 38.000 0.195 0.000 1.092 83 I HN 0.067 nan 8.210 nan 0.000 0.452 84 D N 3.429 123.755 120.400 -0.123 0.000 2.767 84 D HA 0.123 4.763 4.640 -0.001 0.000 0.231 84 D C -0.145 176.082 176.300 -0.123 0.000 1.105 84 D CA 0.299 54.248 54.000 -0.086 0.000 1.024 84 D CB -0.448 40.315 40.800 -0.062 0.000 1.123 84 D HN 0.247 nan 8.370 nan 0.000 0.470 85 D N -0.092 120.228 120.400 -0.133 0.000 2.747 85 D HA 0.039 4.679 4.640 -0.001 0.000 0.218 85 D C -1.893 174.343 176.300 -0.106 0.000 1.230 85 D CA -0.727 53.188 54.000 -0.142 0.000 0.774 85 D CB 2.540 43.196 40.800 -0.240 0.000 1.667 85 D HN -0.541 nan 8.370 nan 0.000 0.499 86 P HA -0.210 nan 4.420 nan 0.000 0.214 86 P C 1.359 178.632 177.300 -0.045 0.000 1.169 86 P CA 1.255 64.337 63.100 -0.030 0.000 0.908 86 P CB 0.414 32.099 31.700 -0.025 0.000 0.791 87 R N -0.411 120.028 120.500 -0.101 0.000 2.136 87 R HA -0.158 4.181 4.340 -0.001 0.000 0.242 87 R C 2.788 179.001 176.300 -0.144 0.000 1.131 87 R CA 2.078 58.097 56.100 -0.135 0.000 0.937 87 R CB -1.730 28.457 30.300 -0.188 0.000 0.863 87 R HN 0.282 nan 8.270 nan 0.000 0.435 88 G N 1.355 109.974 108.800 -0.303 0.000 2.491 88 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.218 88 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.218 88 G C 1.168 176.154 174.900 0.144 0.000 1.180 88 G CA 1.020 45.925 45.100 -0.325 0.000 0.774 88 G HN 0.272 nan 8.290 nan 0.000 0.562 89 K N -0.071 120.408 120.400 0.133 0.000 2.089 89 K HA -0.099 4.220 4.320 -0.001 0.000 0.210 89 K C 2.511 179.299 176.600 0.313 0.000 1.048 89 K CA 1.154 57.622 56.287 0.302 0.000 0.926 89 K CB -0.438 32.181 32.500 0.198 0.000 0.714 89 K HN 0.260 nan 8.250 nan 0.000 0.448 90 L N 0.191 121.518 121.223 0.174 0.000 2.270 90 L HA -0.219 4.120 4.340 -0.001 0.000 0.217 90 L C 2.173 179.142 176.870 0.165 0.000 1.107 90 L CA 1.127 56.066 54.840 0.165 0.000 0.772 90 L CB -0.508 41.615 42.059 0.106 0.000 0.902 90 L HN 0.091 nan 8.230 nan 0.000 0.439 91 F N -0.615 119.289 119.950 -0.076 0.000 2.115 91 F HA -0.339 4.187 4.527 -0.001 0.000 0.300 91 F C 2.212 177.859 175.800 -0.255 0.000 1.092 91 F CA 1.680 59.471 58.000 -0.349 0.000 1.245 91 F CB -0.372 38.077 39.000 -0.918 0.000 0.995 91 F HN 0.042 nan 8.300 nan 0.000 0.481 92 Y N 0.388 120.750 120.300 0.104 0.000 2.256 92 Y HA -0.212 4.337 4.550 -0.001 0.000 0.288 92 Y C 2.377 178.264 175.900 -0.021 0.000 1.155 92 Y CA 1.360 59.495 58.100 0.058 0.000 1.203 92 Y CB -0.759 37.776 38.460 0.125 0.000 0.980 92 Y HN 0.059 nan 8.280 nan 0.000 0.530 93 E N -0.821 119.469 120.200 0.151 0.000 2.077 93 E HA -0.256 4.094 4.350 -0.001 0.000 0.193 93 E C 2.010 178.581 176.600 -0.049 0.000 0.989 93 E CA 1.272 57.708 56.400 0.059 0.000 0.800 93 E CB -0.980 28.774 29.700 0.091 0.000 0.746 93 E HN 0.626 nan 8.360 nan 0.000 0.452 94 Y N 1.462 121.661 120.300 -0.168 0.000 2.128 94 Y HA -0.211 4.338 4.550 -0.001 0.000 0.284 94 Y C 2.226 177.923 175.900 -0.339 0.000 1.154 94 Y CA 1.619 59.550 58.100 -0.282 0.000 1.149 94 Y CB -0.354 37.867 38.460 -0.399 0.000 0.976 94 Y HN -0.063 nan 8.280 nan 0.000 0.505 95 I N -0.189 120.320 120.570 -0.102 0.000 2.264 95 I HA -0.339 3.831 4.170 -0.001 0.000 0.248 95 I C 2.737 178.754 176.117 -0.168 0.000 1.111 95 I CA 1.458 62.669 61.300 -0.150 0.000 1.382 95 I CB -0.524 37.406 38.000 -0.117 0.000 1.060 95 I HN 0.192 nan 8.210 nan 0.000 0.418 96 R N 1.041 121.468 120.500 -0.123 0.000 2.097 96 R HA -0.196 4.143 4.340 -0.001 0.000 0.236 96 R C 2.346 178.522 176.300 -0.207 0.000 1.135 96 R CA 1.770 57.799 56.100 -0.117 0.000 0.934 96 R CB -0.150 30.103 30.300 -0.078 0.000 0.846 96 R HN 0.228 nan 8.270 nan 0.000 0.431 97 I N 1.203 121.573 120.570 -0.334 0.000 2.361 97 I HA -0.255 3.915 4.170 -0.001 0.000 0.251 97 I C 2.409 178.259 176.117 -0.445 0.000 1.133 97 I CA 0.867 61.892 61.300 -0.459 0.000 1.413 97 I CB -1.244 36.309 38.000 -0.744 0.000 1.073 97 I HN 0.277 nan 8.210 nan 0.000 0.424 98 L N 1.244 122.171 121.223 -0.494 0.000 2.046 98 L HA -0.169 4.170 4.340 -0.001 0.000 0.208 98 L C 2.467 179.206 176.870 -0.218 0.000 1.077 98 L CA 1.880 56.449 54.840 -0.450 0.000 0.747 98 L CB -0.634 41.103 42.059 -0.536 0.000 0.896 98 L HN 0.105 nan 8.230 nan 0.000 0.432 99 K N -0.809 119.500 120.400 -0.151 0.000 1.984 99 K HA -0.053 4.267 4.320 -0.001 0.000 0.209 99 K C 1.558 178.131 176.600 -0.045 0.000 1.046 99 K CA 0.718 56.978 56.287 -0.046 0.000 0.934 99 K CB -0.169 32.309 32.500 -0.036 0.000 0.717 99 K HN -0.038 nan 8.250 nan 0.000 0.438 100 Q N 0.168 119.918 119.800 -0.084 0.000 2.291 100 Q HA -0.035 4.305 4.340 -0.001 0.000 0.206 100 Q C 1.579 177.539 176.000 -0.067 0.000 0.976 100 Q CA 0.587 56.351 55.803 -0.066 0.000 0.875 100 Q CB 0.170 28.863 28.738 -0.075 0.000 0.927 100 Q HN 0.309 nan 8.270 nan 0.000 0.450 101 K N 0.307 120.644 120.400 -0.104 0.000 2.335 101 K HA 0.099 4.418 4.320 -0.001 0.000 0.195 101 K C 0.267 176.846 176.600 -0.035 0.000 1.058 101 K CA -0.071 56.160 56.287 -0.094 0.000 0.988 101 K CB 0.440 32.831 32.500 -0.181 0.000 0.880 101 K HN 0.050 nan 8.250 nan 0.000 0.513 102 K N 1.891 122.296 120.400 0.009 0.000 3.834 102 K HA -0.212 4.108 4.320 -0.001 0.000 0.276 102 K C -2.468 174.219 176.600 0.146 0.000 0.850 102 K CA -0.210 56.162 56.287 0.141 0.000 0.704 102 K CB -0.755 31.805 32.500 0.099 0.000 1.644 102 K HN 0.044 nan 8.250 nan 0.000 0.440 103 P HA 0.106 nan 4.420 nan 0.000 0.276 103 P C 1.197 178.610 177.300 0.189 0.000 1.252 103 P CA -0.372 62.757 63.100 0.048 0.000 0.802 103 P CB 0.655 32.265 31.700 -0.150 0.000 1.035 104 I N -0.029 120.636 120.570 0.160 0.000 2.118 104 I HA -0.229 3.941 4.170 -0.001 0.000 0.241 104 I C 1.373 177.724 176.117 0.390 0.000 1.070 104 I CA 2.128 63.602 61.300 0.291 0.000 1.327 104 I CB -0.406 37.808 38.000 0.356 0.000 1.034 104 I HN 0.413 nan 8.210 nan 0.000 0.405 105 F N -0.380 119.624 119.950 0.090 0.000 2.691 105 F HA 0.680 5.206 4.527 -0.001 0.000 0.334 105 F C -0.865 174.841 175.800 -0.157 0.000 1.107 105 F CA -1.645 56.221 58.000 -0.222 0.000 0.991 105 F CB 1.443 40.122 39.000 -0.534 0.000 1.400 105 F HN -0.090 nan 8.300 nan 0.000 0.503 106 F N 1.391 121.149 119.950 -0.321 0.000 2.688 106 F HA 0.709 5.236 4.527 -0.001 0.000 0.308 106 F C -2.785 172.929 175.800 -0.142 0.000 1.117 106 F CA -1.309 56.474 58.000 -0.361 0.000 0.976 106 F CB 1.492 40.234 39.000 -0.430 0.000 1.291 106 F HN 0.739 nan 8.300 nan 0.000 0.439 107 L N 3.608 124.929 121.223 0.163 0.000 2.386 107 L HA 0.939 5.278 4.340 -0.001 0.000 0.271 107 L C -1.523 175.480 176.870 0.220 0.000 0.993 107 L CA -0.615 54.294 54.840 0.114 0.000 0.819 107 L CB 1.371 43.481 42.059 0.085 0.000 1.294 107 L HN 1.216 nan 8.230 nan 0.000 0.414 108 A N 4.865 127.776 122.820 0.152 0.000 2.476 108 A HA 0.531 4.851 4.320 -0.001 0.000 0.280 108 A C -0.572 177.095 177.584 0.139 0.000 1.081 108 A CA -0.560 51.429 52.037 -0.079 0.000 0.753 108 A CB 1.126 19.877 19.000 -0.416 0.000 1.248 108 A HN 0.767 nan 8.150 nan 0.000 0.424 109 E N 2.152 122.409 120.200 0.095 0.000 2.312 109 E HA 0.489 4.838 4.350 -0.001 0.000 0.259 109 E C -0.749 175.824 176.600 -0.045 0.000 1.122 109 E CA -0.310 56.084 56.400 -0.011 0.000 0.922 109 E CB 1.086 30.837 29.700 0.085 0.000 1.109 109 E HN 0.767 nan 8.360 nan 0.000 0.442 110 N N -0.481 118.102 118.700 -0.195 0.000 3.514 110 N HA 0.057 4.797 4.740 -0.001 0.000 0.268 110 N C -1.263 174.154 175.510 -0.155 0.000 1.391 110 N CA -0.449 52.538 53.050 -0.106 0.000 0.821 110 N CB 1.233 39.693 38.487 -0.044 0.000 1.563 110 N HN -0.006 nan 8.380 nan 0.000 0.426 111 V N 1.636 121.517 119.914 -0.054 0.000 2.743 111 V HA 0.224 4.344 4.120 -0.001 0.000 0.301 111 V C 1.864 177.922 176.094 -0.060 0.000 1.057 111 V CA -0.335 61.942 62.300 -0.039 0.000 1.006 111 V CB 1.040 32.890 31.823 0.046 0.000 1.024 111 V HN 0.011 nan 8.190 nan 0.000 0.473 112 K N 2.293 122.658 120.400 -0.059 0.000 2.152 112 K HA -0.156 4.164 4.320 -0.001 0.000 0.206 112 K C 1.871 178.452 176.600 -0.032 0.000 1.048 112 K CA 1.760 58.011 56.287 -0.059 0.000 0.933 112 K CB -0.509 31.967 32.500 -0.040 0.000 0.721 112 K HN 0.949 nan 8.250 nan 0.000 0.447 113 G N 1.222 110.030 108.800 0.013 0.000 2.479 113 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.220 113 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.220 113 G C 1.345 176.293 174.900 0.080 0.000 1.115 113 G CA 0.715 45.839 45.100 0.041 0.000 0.757 113 G HN 0.358 nan 8.290 nan 0.000 0.560 114 M N -0.157 119.507 119.600 0.107 0.000 2.374 114 M HA 0.067 4.546 4.480 -0.001 0.000 0.264 114 M C 1.683 177.979 176.300 -0.006 0.000 1.067 114 M CA 1.050 56.410 55.300 0.099 0.000 1.103 114 M CB 0.019 32.489 32.600 -0.217 0.000 1.402 114 M HN 0.102 nan 8.290 nan 0.000 0.444 115 M N 0.066 119.628 119.600 -0.063 0.000 2.495 115 M HA 0.257 4.736 4.480 -0.001 0.000 0.237 115 M C 0.925 177.166 176.300 -0.098 0.000 1.131 115 M CA 0.022 55.277 55.300 -0.074 0.000 1.032 115 M CB -1.534 31.019 32.600 -0.078 0.000 1.513 115 M HN 0.179 nan 8.290 nan 0.000 0.488 116 A N 0.870 123.591 122.820 -0.163 0.000 2.448 116 A HA 0.059 4.379 4.320 -0.001 0.000 0.239 116 A C 1.401 178.874 177.584 -0.185 0.000 1.080 116 A CA -0.062 51.860 52.037 -0.191 0.000 0.779 116 A CB 0.430 19.279 19.000 -0.252 0.000 1.026 116 A HN 0.380 nan 8.150 nan 0.000 0.499 117 Q N 0.560 120.289 119.800 -0.119 0.000 2.096 117 Q HA -0.222 4.117 4.340 -0.001 0.000 0.208 117 Q C 2.036 178.001 176.000 -0.059 0.000 0.993 117 Q CA 2.028 57.789 55.803 -0.070 0.000 0.862 117 Q CB -0.398 28.312 28.738 -0.046 0.000 0.915 117 Q HN 0.821 nan 8.270 nan 0.000 0.416 118 R N -0.148 120.294 120.500 -0.097 0.000 2.226 118 R HA -0.171 4.168 4.340 -0.001 0.000 0.246 118 R C 1.125 177.540 176.300 0.192 0.000 1.161 118 R CA 1.417 57.518 56.100 0.001 0.000 0.997 118 R CB -0.032 30.253 30.300 -0.024 0.000 0.870 118 R HN 0.558 nan 8.270 nan 0.000 0.465 119 H N -2.627 116.474 119.070 0.052 0.000 2.755 119 H HA 0.095 4.650 4.556 -0.001 0.000 0.273 119 H C 1.344 176.651 175.328 -0.036 0.000 1.055 119 H CA -0.213 55.869 56.048 0.056 0.000 1.191 119 H CB 0.301 30.124 29.762 0.101 0.000 1.536 119 H HN 0.156 nan 8.280 nan 0.000 0.529 120 N N 2.122 120.854 118.700 0.055 0.000 2.182 120 N HA -0.225 4.515 4.740 -0.001 0.000 0.192 120 N C 1.786 177.271 175.510 -0.041 0.000 1.007 120 N CA 1.357 54.404 53.050 -0.005 0.000 0.873 120 N CB 0.056 38.539 38.487 -0.007 0.000 0.998 120 N HN 0.304 nan 8.380 nan 0.000 0.436 121 K N -0.435 119.950 120.400 -0.024 0.000 2.009 121 K HA -0.117 4.203 4.320 -0.001 0.000 0.210 121 K C 1.869 178.370 176.600 -0.164 0.000 1.049 121 K CA 1.502 57.754 56.287 -0.059 0.000 0.929 121 K CB -0.304 32.184 32.500 -0.021 0.000 0.714 121 K HN 0.245 nan 8.250 nan 0.000 0.440 122 A N 0.451 123.146 122.820 -0.207 0.000 1.873 122 A HA -0.087 4.232 4.320 -0.001 0.000 0.215 122 A C 2.257 179.266 177.584 -0.957 0.000 1.186 122 A CA 1.467 53.172 52.037 -0.553 0.000 0.616 122 A CB -0.631 18.179 19.000 -0.317 0.000 0.823 122 A HN 0.186 nan 8.150 nan 0.000 0.442 123 V N -0.088 119.531 119.914 -0.493 0.000 2.332 123 V HA -0.288 3.832 4.120 -0.001 0.000 0.248 123 V C 2.779 178.751 176.094 -0.203 0.000 1.055 123 V CA 2.395 64.528 62.300 -0.279 0.000 1.038 123 V CB -0.703 31.075 31.823 -0.075 0.000 0.651 123 V HN 0.643 nan 8.190 nan 0.000 0.450 124 Q N 0.327 120.024 119.800 -0.172 0.000 2.096 124 Q HA -0.227 4.112 4.340 -0.001 0.000 0.204 124 Q C 2.121 178.041 176.000 -0.132 0.000 0.982 124 Q CA 2.105 57.853 55.803 -0.092 0.000 0.850 124 Q CB -0.343 28.354 28.738 -0.068 0.000 0.901 124 Q HN 0.724 nan 8.270 nan 0.000 0.422 125 E N -1.041 118.995 120.200 -0.274 0.000 2.031 125 E HA -0.172 4.177 4.350 -0.001 0.000 0.193 125 E C 1.785 178.265 176.600 -0.201 0.000 0.994 125 E CA 1.272 57.530 56.400 -0.236 0.000 0.800 125 E CB -0.263 29.270 29.700 -0.279 0.000 0.752 125 E HN 0.323 nan 8.360 nan 0.000 0.447 126 F N 0.930 120.735 119.950 -0.240 0.000 2.091 126 F HA -0.216 4.311 4.527 -0.001 0.000 0.299 126 F C 2.259 177.747 175.800 -0.519 0.000 1.103 126 F CA 0.926 58.642 58.000 -0.474 0.000 1.228 126 F CB -0.844 37.786 39.000 -0.617 0.000 0.984 126 F HN 0.034 nan 8.300 nan 0.000 0.477 127 I N -0.474 120.115 120.570 0.031 0.000 2.163 127 I HA -0.326 3.844 4.170 -0.001 0.000 0.243 127 I C 2.573 178.806 176.117 0.194 0.000 1.085 127 I CA 1.541 63.014 61.300 0.288 0.000 1.347 127 I CB -0.542 37.626 38.000 0.280 0.000 1.044 127 I HN 0.137 nan 8.210 nan 0.000 0.408 128 Q N 1.058 120.906 119.800 0.080 0.000 2.112 128 Q HA -0.240 4.099 4.340 -0.001 0.000 0.206 128 Q C 2.017 178.064 176.000 0.079 0.000 0.987 128 Q CA 1.737 57.587 55.803 0.078 0.000 0.858 128 Q CB -0.091 28.668 28.738 0.036 0.000 0.905 128 Q HN 0.376 nan 8.270 nan 0.000 0.420 129 E N -0.608 119.597 120.200 0.008 0.000 2.047 129 E HA -0.137 4.213 4.350 -0.001 0.000 0.191 129 E C 1.845 178.482 176.600 0.061 0.000 0.987 129 E CA 0.834 57.229 56.400 -0.008 0.000 0.799 129 E CB -0.463 29.195 29.700 -0.069 0.000 0.752 129 E HN 0.365 nan 8.360 nan 0.000 0.449 130 F N 2.133 122.162 119.950 0.131 0.000 2.065 130 F HA -0.234 4.293 4.527 -0.001 0.000 0.298 130 F C 2.320 178.290 175.800 0.283 0.000 1.112 130 F CA 1.361 59.461 58.000 0.167 0.000 1.212 130 F CB -0.886 38.279 39.000 0.274 0.000 0.975 130 F HN 0.104 nan 8.300 nan 0.000 0.476 131 D N 0.232 120.885 120.400 0.421 0.000 2.087 131 D HA -0.208 4.432 4.640 -0.001 0.000 0.192 131 D C 1.788 178.231 176.300 0.237 0.000 0.993 131 D CA 1.596 55.778 54.000 0.304 0.000 0.828 131 D CB -0.336 40.589 40.800 0.208 0.000 0.968 131 D HN 0.152 nan 8.370 nan 0.000 0.448 132 N N 0.669 119.475 118.700 0.176 0.000 2.247 132 N HA -0.167 4.573 4.740 -0.001 0.000 0.189 132 N C 1.599 177.194 175.510 0.141 0.000 1.009 132 N CA 1.186 54.311 53.050 0.125 0.000 0.872 132 N CB -0.495 38.044 38.487 0.086 0.000 0.980 132 N HN 0.283 nan 8.380 nan 0.000 0.436 133 A N 0.100 123.054 122.820 0.224 0.000 2.119 133 A HA -0.001 4.318 4.320 -0.001 0.000 0.216 133 A C 0.685 178.408 177.584 0.232 0.000 1.152 133 A CA 0.101 52.301 52.037 0.271 0.000 0.708 133 A CB 0.379 19.602 19.000 0.370 0.000 0.805 133 A HN -0.029 nan 8.150 nan 0.000 0.460 134 G N -1.212 107.696 108.800 0.181 0.000 2.237 134 G HA2 -0.059 3.901 3.960 -0.001 0.000 0.153 134 G HA3 -0.059 3.901 3.960 -0.001 0.000 0.153 134 G C -1.332 173.387 174.900 -0.301 0.000 1.039 134 G CA -0.749 44.305 45.100 -0.076 0.000 0.719 134 G HN -0.053 nan 8.290 nan 0.000 0.491 135 Y N 0.112 120.546 120.300 0.224 0.000 2.442 135 Y HA 0.527 5.077 4.550 -0.001 0.000 0.344 135 Y C -0.188 175.842 175.900 0.218 0.000 0.976 135 Y CA -1.267 56.993 58.100 0.267 0.000 1.040 135 Y CB 1.713 40.430 38.460 0.429 0.000 1.228 135 Y HN 0.050 nan 8.280 nan 0.000 0.451 136 D N 2.599 123.189 120.400 0.317 0.000 2.325 136 D HA 0.276 4.916 4.640 -0.001 0.000 0.251 136 D C -0.330 176.050 176.300 0.135 0.000 1.196 136 D CA 0.136 54.232 54.000 0.159 0.000 0.866 136 D CB 1.490 42.362 40.800 0.120 0.000 1.101 136 D HN 0.170 nan 8.370 nan 0.000 0.476 137 V N 3.915 123.872 119.914 0.071 0.000 2.904 137 V HA 0.227 4.347 4.120 -0.001 0.000 0.305 137 V C 0.298 176.300 176.094 -0.154 0.000 1.067 137 V CA -0.374 61.947 62.300 0.034 0.000 1.044 137 V CB 1.340 33.271 31.823 0.180 0.000 1.050 137 V HN 0.531 nan 8.190 nan 0.000 0.475 138 H N 3.414 122.491 119.070 0.011 0.000 2.877 138 H HA 0.516 5.071 4.556 -0.001 0.000 0.347 138 H C -1.157 174.163 175.328 -0.013 0.000 1.042 138 H CA -0.432 55.639 56.048 0.038 0.000 1.276 138 H CB 2.114 31.907 29.762 0.051 0.000 1.681 138 H HN 0.436 nan 8.280 nan 0.000 0.521 139 I N 5.597 126.229 120.570 0.104 0.000 2.420 139 I HA 0.263 4.433 4.170 -0.001 0.000 0.282 139 I C 0.252 176.366 176.117 -0.006 0.000 1.019 139 I CA -0.550 60.732 61.300 -0.031 0.000 1.130 139 I CB 1.315 39.283 38.000 -0.052 0.000 1.262 139 I HN 0.363 nan 8.210 nan 0.000 0.454 140 I N 4.639 125.212 120.570 0.004 0.000 2.474 140 I HA 0.571 4.740 4.170 -0.001 0.000 0.294 140 I C -1.308 174.824 176.117 0.025 0.000 1.005 140 I CA -0.964 60.372 61.300 0.061 0.000 1.113 140 I CB 2.185 40.269 38.000 0.139 0.000 1.289 140 I HN 0.364 nan 8.210 nan 0.000 0.436 141 L N 7.434 128.664 121.223 0.012 0.000 2.325 141 L HA 0.727 5.066 4.340 -0.001 0.000 0.279 141 L C -1.216 175.702 176.870 0.080 0.000 1.054 141 L CA -0.358 54.472 54.840 -0.016 0.000 0.804 141 L CB 1.262 43.303 42.059 -0.031 0.000 1.200 141 L HN 0.730 nan 8.230 nan 0.000 0.436 142 L N 2.824 124.114 121.223 0.111 0.000 2.465 142 L HA 0.314 4.653 4.340 -0.001 0.000 0.257 142 L C -0.897 176.082 176.870 0.183 0.000 0.988 142 L CA -1.051 53.918 54.840 0.214 0.000 0.827 142 L CB 1.449 43.693 42.059 0.308 0.000 1.397 142 L HN 0.039 nan 8.230 nan 0.000 0.410 143 N N 1.673 120.499 118.700 0.210 0.000 2.342 143 N HA 0.221 4.960 4.740 -0.001 0.000 0.293 143 N C 0.466 176.091 175.510 0.191 0.000 1.026 143 N CA -0.729 52.404 53.050 0.137 0.000 0.857 143 N CB 1.629 40.155 38.487 0.066 0.000 1.256 143 N HN 0.026 nan 8.380 nan 0.000 0.484 144 A N 3.858 126.768 122.820 0.150 0.000 1.908 144 A HA -0.223 4.096 4.320 -0.001 0.000 0.218 144 A C 1.875 179.489 177.584 0.050 0.000 1.181 144 A CA 1.682 53.805 52.037 0.143 0.000 0.627 144 A CB -0.763 18.288 19.000 0.084 0.000 0.818 144 A HN 0.807 nan 8.150 nan 0.000 0.445 145 N N 0.747 119.437 118.700 -0.016 0.000 2.069 145 N HA -0.181 4.558 4.740 -0.001 0.000 0.196 145 N C 0.844 176.254 175.510 -0.167 0.000 1.024 145 N CA 1.889 54.888 53.050 -0.085 0.000 0.869 145 N CB -0.408 38.028 38.487 -0.085 0.000 1.035 145 N HN 0.476 nan 8.380 nan 0.000 0.434 146 D N -1.308 118.956 120.400 -0.228 0.000 2.403 146 D HA -0.136 4.504 4.640 -0.001 0.000 0.227 146 D C 0.097 175.822 176.300 -0.958 0.000 0.995 146 D CA 0.732 54.447 54.000 -0.475 0.000 0.928 146 D CB -0.200 40.319 40.800 -0.468 0.000 0.887 146 D HN 0.513 nan 8.370 nan 0.000 0.529 147 Y N -0.422 119.699 120.300 -0.299 0.000 2.713 147 Y HA 0.394 4.943 4.550 -0.001 0.000 0.269 147 Y C 1.375 176.877 175.900 -0.664 0.000 1.106 147 Y CA -0.668 57.024 58.100 -0.681 0.000 1.174 147 Y CB 0.657 38.911 38.460 -0.342 0.000 1.186 147 Y HN -0.052 nan 8.280 nan 0.000 0.555 148 G N 0.738 109.281 108.800 -0.428 0.000 2.256 148 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.272 148 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.272 148 G C -0.668 174.184 174.900 -0.080 0.000 1.076 148 G CA 0.253 45.253 45.100 -0.166 0.000 0.882 148 G HN 0.206 nan 8.290 nan 0.000 0.497 149 V N -0.631 119.235 119.914 -0.079 0.000 2.709 149 V HA 0.738 4.857 4.120 -0.001 0.000 0.308 149 V C 0.954 177.005 176.094 -0.072 0.000 1.062 149 V CA -0.201 62.070 62.300 -0.049 0.000 0.901 149 V CB 1.776 33.587 31.823 -0.022 0.000 1.003 149 V HN 1.079 nan 8.190 nan 0.000 0.425 150 A N 3.973 126.745 122.820 -0.080 0.000 2.236 150 A HA 0.232 4.552 4.320 -0.001 0.000 0.214 150 A C 0.630 178.072 177.584 -0.236 0.000 1.287 150 A CA 0.443 52.391 52.037 -0.150 0.000 0.909 150 A CB -0.674 18.243 19.000 -0.139 0.000 0.839 150 A HN 0.928 nan 8.150 nan 0.000 0.486 151 Q N -1.128 118.577 119.800 -0.158 0.000 2.377 151 Q HA 0.433 4.773 4.340 -0.001 0.000 0.279 151 Q C -1.981 173.971 176.000 -0.080 0.000 1.049 151 Q CA -1.038 54.670 55.803 -0.158 0.000 0.825 151 Q CB 1.140 29.813 28.738 -0.108 0.000 1.401 151 Q HN 0.115 nan 8.270 nan 0.000 0.404 152 D N 2.447 122.806 120.400 -0.068 0.000 2.325 152 D HA 0.164 4.803 4.640 -0.001 0.000 0.251 152 D C -0.514 175.806 176.300 0.034 0.000 1.196 152 D CA 0.339 54.333 54.000 -0.010 0.000 0.866 152 D CB 0.461 41.267 40.800 0.010 0.000 1.101 152 D HN 0.107 nan 8.370 nan 0.000 0.476 153 R N 2.493 123.016 120.500 0.038 0.000 2.912 153 R HA 0.149 4.488 4.340 -0.001 0.000 0.278 153 R C -0.872 175.458 176.300 0.050 0.000 1.533 153 R CA -0.379 55.751 56.100 0.049 0.000 1.061 153 R CB 0.587 30.921 30.300 0.056 0.000 1.313 153 R HN -0.029 nan 8.270 nan 0.000 0.443 154 K N 4.332 124.751 120.400 0.030 0.000 2.262 154 K HA 0.425 4.745 4.320 -0.001 0.000 0.282 154 K C -0.137 176.438 176.600 -0.041 0.000 1.066 154 K CA -0.837 55.458 56.287 0.014 0.000 0.901 154 K CB 1.183 33.688 32.500 0.007 0.000 1.089 154 K HN 0.183 nan 8.250 nan 0.000 0.476 155 R N 1.088 121.533 120.500 -0.091 0.000 2.888 155 R HA 0.495 4.834 4.340 -0.001 0.000 0.266 155 R C -0.482 175.524 176.300 -0.489 0.000 1.020 155 R CA -1.026 54.895 56.100 -0.298 0.000 0.963 155 R CB 1.603 31.663 30.300 -0.400 0.000 1.197 155 R HN 0.477 nan 8.270 nan 0.000 0.481 156 V N -0.985 118.534 119.914 -0.658 0.000 2.667 156 V HA 0.711 4.831 4.120 -0.001 0.000 0.308 156 V C -0.747 174.791 176.094 -0.926 0.000 1.048 156 V CA -0.875 61.042 62.300 -0.638 0.000 0.928 156 V CB 1.525 33.038 31.823 -0.517 0.000 1.004 156 V HN 0.491 nan 8.190 nan 0.000 0.444 157 F N 2.161 121.944 119.950 -0.278 0.000 2.553 157 F HA 0.525 5.051 4.527 -0.001 0.000 0.335 157 F C -0.657 174.971 175.800 -0.286 0.000 1.148 157 F CA -0.684 57.193 58.000 -0.204 0.000 0.963 157 F CB 1.604 40.535 39.000 -0.115 0.000 1.217 157 F HN 0.438 nan 8.300 nan 0.000 0.441 158 Y N 4.236 124.539 120.300 0.006 0.000 2.636 158 Y HA 0.353 4.902 4.550 -0.001 0.000 0.334 158 Y C 0.502 176.174 175.900 -0.381 0.000 1.286 158 Y CA -0.384 57.633 58.100 -0.138 0.000 1.688 158 Y CB -0.348 38.015 38.460 -0.161 0.000 1.662 158 Y HN 0.374 nan 8.280 nan 0.000 0.465 159 I N 1.896 122.310 120.570 -0.260 0.000 2.529 159 I HA 0.389 4.559 4.170 -0.001 0.000 0.284 159 I C 0.901 176.580 176.117 -0.730 0.000 1.082 159 I CA 0.053 61.015 61.300 -0.563 0.000 1.406 159 I CB 0.872 38.547 38.000 -0.542 0.000 1.405 159 I HN 0.583 nan 8.210 nan 0.000 0.548 160 G N 5.650 113.617 108.800 -1.389 0.000 2.682 160 G HA2 0.719 4.678 3.960 -0.001 0.000 0.300 160 G HA3 0.719 4.678 3.960 -0.001 0.000 0.300 160 G C -1.423 173.144 174.900 -0.555 0.000 1.391 160 G CA -0.332 44.216 45.100 -0.920 0.000 0.990 160 G HN 0.316 nan 8.290 nan 0.000 0.501 161 F N -0.222 119.894 119.950 0.276 0.000 2.593 161 F HA 0.584 5.111 4.527 -0.001 0.000 0.320 161 F C 0.784 176.776 175.800 0.321 0.000 1.060 161 F CA -1.047 57.186 58.000 0.388 0.000 0.940 161 F CB 2.013 41.149 39.000 0.227 0.000 1.268 161 F HN 0.210 nan 8.300 nan 0.000 0.475 162 R N 1.889 122.559 120.500 0.283 0.000 2.446 162 R HA 0.059 4.398 4.340 -0.001 0.000 0.314 162 R C 1.121 177.439 176.300 0.030 0.000 1.003 162 R CA 0.049 56.076 56.100 -0.122 0.000 1.018 162 R CB 0.426 30.686 30.300 -0.066 0.000 0.945 162 R HN 0.701 nan 8.270 nan 0.000 0.419 163 K N 2.827 123.214 120.400 -0.021 0.000 2.052 163 K HA -0.324 3.996 4.320 -0.001 0.000 0.215 163 K C 1.830 178.450 176.600 0.034 0.000 1.053 163 K CA 2.375 58.683 56.287 0.035 0.000 0.934 163 K CB -0.061 32.448 32.500 0.016 0.000 0.717 163 K HN 0.711 nan 8.250 nan 0.000 0.450 164 E N 1.407 121.612 120.200 0.009 0.000 2.114 164 E HA -0.254 4.095 4.350 -0.001 0.000 0.199 164 E C 1.958 178.580 176.600 0.036 0.000 1.008 164 E CA 1.532 57.943 56.400 0.018 0.000 0.810 164 E CB -0.642 29.062 29.700 0.007 0.000 0.739 164 E HN 0.369 nan 8.360 nan 0.000 0.456 165 L N 0.665 121.923 121.223 0.058 0.000 2.456 165 L HA -0.062 4.277 4.340 -0.001 0.000 0.224 165 L C 0.321 177.224 176.870 0.054 0.000 1.148 165 L CA 0.301 55.185 54.840 0.073 0.000 0.825 165 L CB -0.757 41.377 42.059 0.126 0.000 0.937 165 L HN 0.090 nan 8.230 nan 0.000 0.450 166 N N 0.915 119.647 118.700 0.053 0.000 2.698 166 N HA -0.200 4.540 4.740 -0.001 0.000 0.258 166 N C -0.293 175.221 175.510 0.005 0.000 0.978 166 N CA 0.611 53.683 53.050 0.036 0.000 0.777 166 N CB -0.849 37.653 38.487 0.026 0.000 0.907 166 N HN 0.095 nan 8.380 nan 0.000 0.543 167 I N 0.230 120.787 120.570 -0.022 0.000 2.556 167 I HA 0.016 4.185 4.170 -0.001 0.000 0.284 167 I C 1.038 177.050 176.117 -0.175 0.000 1.114 167 I CA -0.042 61.161 61.300 -0.162 0.000 1.418 167 I CB 0.520 38.266 38.000 -0.424 0.000 1.394 167 I HN 0.166 nan 8.210 nan 0.000 0.552 168 N N 6.441 125.049 118.700 -0.154 0.000 2.439 168 N HA 0.112 4.852 4.740 -0.001 0.000 0.249 168 N C -1.045 174.354 175.510 -0.184 0.000 1.003 168 N CA -0.270 52.721 53.050 -0.098 0.000 0.942 168 N CB 0.387 38.833 38.487 -0.069 0.000 1.115 168 N HN 0.375 nan 8.380 nan 0.000 0.505 169 Y N 4.037 124.119 120.300 -0.364 0.000 2.361 169 Y HA 0.554 5.104 4.550 -0.001 0.000 0.332 169 Y C -1.020 174.706 175.900 -0.290 0.000 1.101 169 Y CA -0.804 56.998 58.100 -0.496 0.000 1.137 169 Y CB 0.861 38.775 38.460 -0.911 0.000 1.207 169 Y HN 0.403 nan 8.280 nan 0.000 0.463 170 L N 8.615 129.218 121.223 -1.033 0.000 2.349 170 L HA 0.472 4.812 4.340 -0.001 0.000 0.278 170 L C -2.380 173.854 176.870 -1.059 0.000 0.996 170 L CA -2.111 52.280 54.840 -0.749 0.000 0.825 170 L CB 1.960 43.771 42.059 -0.414 0.000 1.243 170 L HN 0.559 nan 8.230 nan 0.000 0.412 171 P HA 0.093 nan 4.420 nan 0.000 0.271 171 P C -2.498 174.647 177.300 -0.258 0.000 1.244 171 P CA -0.762 62.117 63.100 -0.368 0.000 0.793 171 P CB -0.102 31.550 31.700 -0.080 0.000 0.984 172 P HA 0.169 nan 4.420 nan 0.000 0.279 172 P C -0.626 176.746 177.300 0.120 0.000 1.239 172 P CA 0.168 63.218 63.100 -0.083 0.000 0.789 172 P CB 0.511 32.080 31.700 -0.219 0.000 0.933 173 I N 4.093 124.752 120.570 0.147 0.000 2.428 173 I HA 0.259 4.429 4.170 -0.001 0.000 0.289 173 I C -1.756 174.521 176.117 0.267 0.000 1.019 173 I CA -2.704 58.688 61.300 0.154 0.000 1.351 173 I CB -0.001 38.011 38.000 0.020 0.000 1.412 173 I HN 0.199 nan 8.210 nan 0.000 0.513 174 P HA -0.022 nan 4.420 nan 0.000 0.272 174 P C -0.862 176.427 177.300 -0.019 0.000 1.239 174 P CA 0.439 63.404 63.100 -0.224 0.000 0.807 174 P CB 0.319 31.917 31.700 -0.171 0.000 0.951 175 H N -1.004 117.855 119.070 -0.352 0.000 2.469 175 H HA 0.281 4.836 4.556 -0.001 0.000 0.342 175 H C 1.082 176.320 175.328 -0.150 0.000 1.115 175 H CA -0.538 55.396 56.048 -0.190 0.000 1.204 175 H CB 0.507 30.168 29.762 -0.167 0.000 1.492 175 H HN 0.206 nan 8.280 nan 0.000 0.499 176 L N 1.914 123.121 121.223 -0.028 0.000 2.012 176 L HA -0.089 4.251 4.340 -0.001 0.000 0.210 176 L C 0.721 177.575 176.870 -0.026 0.000 1.073 176 L CA 1.380 56.197 54.840 -0.038 0.000 0.748 176 L CB -0.308 41.722 42.059 -0.048 0.000 0.891 176 L HN 0.525 nan 8.230 nan 0.000 0.431 177 I N -1.460 119.106 120.570 -0.006 0.000 2.412 177 I HA 0.320 4.489 4.170 -0.001 0.000 0.296 177 I C -0.559 175.547 176.117 -0.018 0.000 0.987 177 I CA -0.807 60.484 61.300 -0.014 0.000 1.180 177 I CB 1.436 39.430 38.000 -0.011 0.000 1.340 177 I HN -0.010 nan 8.210 nan 0.000 0.455 178 K N 4.649 125.023 120.400 -0.044 0.000 2.339 178 K HA 0.568 4.887 4.320 -0.001 0.000 0.264 178 K C -2.904 173.659 176.600 -0.062 0.000 0.986 178 K CA -1.702 54.545 56.287 -0.066 0.000 0.866 178 K CB 1.395 33.846 32.500 -0.083 0.000 1.103 178 K HN 0.332 nan 8.250 nan 0.000 0.441 179 P HA 0.017 nan 4.420 nan 0.000 0.270 179 P C -0.339 176.913 177.300 -0.080 0.000 1.223 179 P CA 0.102 63.172 63.100 -0.050 0.000 0.785 179 P CB 0.625 32.303 31.700 -0.037 0.000 0.923 180 T N -2.374 112.147 114.554 -0.055 0.000 2.887 180 T HA 0.389 4.739 4.350 -0.001 0.000 0.292 180 T C 0.721 175.430 174.700 0.015 0.000 1.087 180 T CA -0.509 61.545 62.100 -0.077 0.000 1.009 180 T CB 0.325 69.178 68.868 -0.025 0.000 1.203 180 T HN -0.017 nan 8.240 nan 0.000 0.518 181 F N 1.769 121.705 119.950 -0.024 0.000 2.085 181 F HA -0.110 4.416 4.527 -0.001 0.000 0.299 181 F C 2.685 178.661 175.800 0.293 0.000 1.096 181 F CA 2.335 60.321 58.000 -0.023 0.000 1.227 181 F CB -0.579 38.211 39.000 -0.350 0.000 0.983 181 F HN 0.809 nan 8.300 nan 0.000 0.482 182 K N -0.406 120.393 120.400 0.666 0.000 2.281 182 K HA -0.181 4.138 4.320 -0.001 0.000 0.203 182 K C 0.884 177.603 176.600 0.198 0.000 1.046 182 K CA 1.973 58.571 56.287 0.518 0.000 0.938 182 K CB -0.471 32.077 32.500 0.080 0.000 0.737 182 K HN 0.254 nan 8.250 nan 0.000 0.458 183 D N 0.981 121.487 120.400 0.178 0.000 2.339 183 D HA -0.006 4.634 4.640 -0.001 0.000 0.217 183 D C 1.387 177.786 176.300 0.166 0.000 1.050 183 D CA 0.844 54.905 54.000 0.101 0.000 0.856 183 D CB 1.063 41.890 40.800 0.045 0.000 0.922 183 D HN 0.364 nan 8.370 nan 0.000 0.518 184 V N -1.503 118.580 119.914 0.281 0.000 3.309 184 V HA 0.331 4.451 4.120 -0.001 0.000 0.268 184 V C 1.401 177.715 176.094 0.368 0.000 1.631 184 V CA -0.087 62.382 62.300 0.281 0.000 1.018 184 V CB 0.499 32.448 31.823 0.211 0.000 0.841 184 V HN -0.108 nan 8.190 nan 0.000 0.418 185 I N -0.802 120.084 120.570 0.527 0.000 4.442 185 I HA 0.183 4.353 4.170 -0.001 0.000 0.331 185 I C 0.948 177.516 176.117 0.753 0.000 1.364 185 I CA -0.260 61.352 61.300 0.519 0.000 1.207 185 I CB 0.335 38.542 38.000 0.346 0.000 1.298 185 I HN -0.395 nan 8.210 nan 0.000 0.463 186 W N 4.163 125.789 121.300 0.543 0.000 2.290 186 W HA -0.223 4.437 4.660 -0.001 0.000 0.328 186 W C 0.915 177.492 176.519 0.096 0.000 1.272 186 W CA 1.148 58.563 57.345 0.117 0.000 1.262 186 W CB 0.215 29.628 29.460 -0.078 0.000 1.151 186 W HN 0.036 nan 8.180 nan 0.000 0.473 187 D N 0.202 120.708 120.400 0.177 0.000 2.352 187 D HA -0.095 4.545 4.640 -0.001 0.000 0.232 187 D C 1.727 178.012 176.300 -0.024 0.000 1.055 187 D CA 0.695 54.679 54.000 -0.027 0.000 0.891 187 D CB -0.792 40.029 40.800 0.034 0.000 0.897 187 D HN 0.316 nan 8.370 nan 0.000 0.529 188 L N -0.086 121.195 121.223 0.097 0.000 2.672 188 L HA 0.112 4.451 4.340 -0.001 0.000 0.236 188 L C 2.467 179.489 176.870 0.252 0.000 1.092 188 L CA -0.115 54.767 54.840 0.069 0.000 0.887 188 L CB 0.125 42.220 42.059 0.059 0.000 1.168 188 L HN -0.049 nan 8.230 nan 0.000 0.502 189 K N -0.310 120.228 120.400 0.230 0.000 2.103 189 K HA -0.195 4.124 4.320 -0.001 0.000 0.207 189 K C 0.807 177.418 176.600 0.018 0.000 1.048 189 K CA 1.639 58.023 56.287 0.162 0.000 0.930 189 K CB -0.235 32.447 32.500 0.304 0.000 0.716 189 K HN 0.185 nan 8.250 nan 0.000 0.444 190 D N 1.784 122.173 120.400 -0.019 0.000 2.323 190 D HA -0.006 4.633 4.640 -0.001 0.000 0.239 190 D C -0.378 175.933 176.300 0.018 0.000 1.129 190 D CA 0.372 54.347 54.000 -0.042 0.000 0.865 190 D CB 0.022 40.756 40.800 -0.110 0.000 0.913 190 D HN 0.497 nan 8.370 nan 0.000 0.517 191 N N -0.494 118.275 118.700 0.115 0.000 2.609 191 N HA 0.079 4.818 4.740 -0.001 0.000 0.251 191 N C -3.102 172.490 175.510 0.136 0.000 1.526 191 N CA -1.057 52.079 53.050 0.144 0.000 0.931 191 N CB 0.364 38.945 38.487 0.157 0.000 1.460 191 N HN -0.121 nan 8.380 nan 0.000 0.526 192 P HA 0.385 nan 4.420 nan 0.000 0.294 192 P C 0.206 177.525 177.300 0.032 0.000 1.389 192 P CA -0.495 62.408 63.100 -0.328 0.000 0.875 192 P CB 1.018 32.528 31.700 -0.316 0.000 1.018 193 I N 2.736 123.319 120.570 0.022 0.000 2.440 193 I HA 0.434 4.604 4.170 -0.001 0.000 0.294 193 I C -1.917 174.164 176.117 -0.061 0.000 0.995 193 I CA -2.953 58.386 61.300 0.066 0.000 1.306 193 I CB 0.230 38.246 38.000 0.027 0.000 1.407 193 I HN -0.294 nan 8.210 nan 0.000 0.501 194 P HA -0.009 nan 4.420 nan 0.000 0.274 194 P C -0.520 176.471 177.300 -0.516 0.000 1.246 194 P CA -0.488 61.949 63.100 -1.105 0.000 0.795 194 P CB 0.573 31.832 31.700 -0.734 0.000 1.006 195 A N 1.870 124.396 122.820 -0.491 0.000 2.346 195 A HA 0.346 4.666 4.320 -0.001 0.000 0.252 195 A C 0.508 177.975 177.584 -0.194 0.000 1.089 195 A CA -0.413 51.482 52.037 -0.237 0.000 0.797 195 A CB -0.464 18.412 19.000 -0.207 0.000 1.047 195 A HN 0.527 nan 8.150 nan 0.000 0.494 196 L N 0.105 121.256 121.223 -0.121 0.000 2.456 196 L HA 0.192 4.532 4.340 -0.001 0.000 0.257 196 L C 0.495 177.294 176.870 -0.118 0.000 1.162 196 L CA -0.607 54.172 54.840 -0.100 0.000 0.808 196 L CB 0.493 42.515 42.059 -0.062 0.000 1.136 196 L HN 0.881 nan 8.230 nan 0.000 0.466 197 D N 0.877 121.217 120.400 -0.101 0.000 2.629 197 D HA -0.111 4.529 4.640 -0.001 0.000 0.228 197 D C 0.091 176.326 176.300 -0.110 0.000 1.127 197 D CA 0.606 54.543 54.000 -0.106 0.000 0.855 197 D CB 0.399 41.153 40.800 -0.076 0.000 1.180 197 D HN 0.374 nan 8.370 nan 0.000 0.484 198 K N 2.496 122.814 120.400 -0.136 0.000 3.129 198 K HA -0.219 4.100 4.320 -0.001 0.000 0.273 198 K C -0.410 176.098 176.600 -0.154 0.000 1.123 198 K CA 0.809 57.017 56.287 -0.131 0.000 0.800 198 K CB -1.989 30.465 32.500 -0.077 0.000 1.238 198 K HN 0.731 nan 8.250 nan 0.000 0.492 199 N N -0.510 118.044 118.700 -0.243 0.000 2.714 199 N HA -0.235 4.505 4.740 -0.001 0.000 0.252 199 N C -0.688 174.779 175.510 -0.072 0.000 1.014 199 N CA 1.476 54.370 53.050 -0.261 0.000 0.735 199 N CB -0.490 37.725 38.487 -0.452 0.000 0.924 199 N HN 0.513 nan 8.380 nan 0.000 0.540 200 K N 0.058 120.430 120.400 -0.046 0.000 2.156 200 K HA 0.321 4.641 4.320 -0.001 0.000 0.254 200 K C 0.615 177.238 176.600 0.039 0.000 0.950 200 K CA -0.485 55.814 56.287 0.020 0.000 0.849 200 K CB 1.524 34.021 32.500 -0.005 0.000 1.100 200 K HN -0.021 nan 8.250 nan 0.000 0.434 201 T N 0.559 115.166 114.554 0.088 0.000 2.855 201 T HA -0.022 4.328 4.350 -0.001 0.000 0.322 201 T C 0.820 175.525 174.700 0.009 0.000 1.088 201 T CA 0.202 62.345 62.100 0.071 0.000 1.104 201 T CB 0.173 69.022 68.868 -0.032 0.000 0.996 201 T HN 0.499 nan 8.240 nan 0.000 0.549 202 N N 1.733 120.441 118.700 0.013 0.000 2.236 202 N HA 0.123 4.862 4.740 -0.001 0.000 0.196 202 N C 1.505 177.012 175.510 -0.005 0.000 1.114 202 N CA 0.405 53.455 53.050 -0.000 0.000 0.859 202 N CB 0.131 38.623 38.487 0.010 0.000 0.982 202 N HN 0.877 nan 8.380 nan 0.000 0.493 203 G N 2.795 111.578 108.800 -0.029 0.000 2.699 203 G HA2 -0.461 3.498 3.960 -0.001 0.000 0.351 203 G HA3 -0.461 3.498 3.960 -0.001 0.000 0.351 203 G C 1.086 175.981 174.900 -0.007 0.000 1.191 203 G CA 1.020 46.096 45.100 -0.040 0.000 0.953 203 G HN 0.311 nan 8.290 nan 0.000 0.557 204 N N 0.878 119.578 118.700 -0.001 0.000 2.039 204 N HA -0.087 4.653 4.740 -0.001 0.000 0.193 204 N C 2.109 177.639 175.510 0.033 0.000 1.044 204 N CA 1.604 54.664 53.050 0.016 0.000 0.847 204 N CB -0.571 37.923 38.487 0.011 0.000 1.030 204 N HN 0.689 nan 8.380 nan 0.000 0.422 205 K N 0.570 120.984 120.400 0.024 0.000 2.227 205 K HA -0.154 4.166 4.320 -0.001 0.000 0.208 205 K C -0.033 176.601 176.600 0.056 0.000 1.045 205 K CA 0.789 57.094 56.287 0.031 0.000 0.931 205 K CB -0.168 32.341 32.500 0.014 0.000 0.721 205 K HN 0.185 nan 8.250 nan 0.000 0.469 206 C N 1.471 120.813 119.300 0.070 0.000 2.616 206 C HA -0.020 4.440 4.460 -0.001 0.000 0.402 206 C C 1.847 176.932 174.990 0.158 0.000 1.436 206 C CA -0.352 58.736 59.018 0.117 0.000 1.521 206 C CB -1.231 26.586 27.740 0.129 0.000 2.413 206 C HN 0.405 nan 8.230 nan 0.000 0.617 207 I N 2.499 123.180 120.570 0.184 0.000 2.800 207 I HA -0.141 4.029 4.170 -0.001 0.000 0.266 207 I C 0.378 176.688 176.117 0.322 0.000 1.249 207 I CA 1.380 62.803 61.300 0.205 0.000 1.458 207 I CB -0.377 37.733 38.000 0.182 0.000 1.093 207 I HN 0.654 nan 8.210 nan 0.000 0.466 208 Y N -0.407 119.994 120.300 0.168 0.000 2.521 208 Y HA 0.331 4.881 4.550 -0.001 0.000 0.328 208 Y C -2.720 173.278 175.900 0.163 0.000 1.151 208 Y CA -3.498 54.686 58.100 0.139 0.000 1.054 208 Y CB 1.181 39.705 38.460 0.107 0.000 1.338 208 Y HN -0.253 nan 8.280 nan 0.000 0.453 209 P HA -0.044 nan 4.420 nan 0.000 0.255 209 P C -0.204 177.107 177.300 0.019 0.000 1.151 209 P CA 1.372 64.411 63.100 -0.102 0.000 0.767 209 P CB 0.219 31.783 31.700 -0.226 0.000 0.736 210 N N 0.418 119.195 118.700 0.128 0.000 2.678 210 N HA -0.277 4.462 4.740 -0.001 0.000 0.250 210 N C 0.279 175.950 175.510 0.269 0.000 1.136 210 N CA 0.795 53.986 53.050 0.235 0.000 0.757 210 N CB -1.915 36.744 38.487 0.286 0.000 1.135 210 N HN 0.732 nan 8.380 nan 0.000 0.565 211 H N 0.810 119.970 119.070 0.149 0.000 2.930 211 H HA 0.049 4.605 4.556 -0.001 0.000 0.307 211 H C 0.262 175.725 175.328 0.225 0.000 1.247 211 H CA 0.037 56.205 56.048 0.201 0.000 1.181 211 H CB 0.194 30.121 29.762 0.276 0.000 1.390 211 H HN 0.405 nan 8.280 nan 0.000 0.549 212 E N 0.763 121.086 120.200 0.205 0.000 2.207 212 E HA 0.210 4.559 4.350 -0.001 0.000 0.270 212 E C -1.235 175.523 176.600 0.263 0.000 0.927 212 E CA -1.214 55.277 56.400 0.151 0.000 0.799 212 E CB 1.486 31.261 29.700 0.124 0.000 1.172 212 E HN 0.280 nan 8.360 nan 0.000 0.404 213 Y N 0.133 120.511 120.300 0.131 0.000 2.468 213 Y HA 0.558 5.107 4.550 -0.001 0.000 0.342 213 Y C -0.734 175.307 175.900 0.235 0.000 1.021 213 Y CA -1.942 56.304 58.100 0.243 0.000 1.079 213 Y CB 0.752 39.314 38.460 0.171 0.000 1.226 213 Y HN 0.572 nan 8.280 nan 0.000 0.460 214 F N 4.687 124.783 119.950 0.243 0.000 2.545 214 F HA 0.443 4.970 4.527 -0.001 0.000 0.348 214 F C 0.039 175.860 175.800 0.035 0.000 1.163 214 F CA -0.621 57.369 58.000 -0.017 0.000 1.331 214 F CB 0.458 39.279 39.000 -0.297 0.000 1.138 214 F HN 0.592 nan 8.300 nan 0.000 0.602 215 I N 2.375 122.740 120.570 -0.340 0.000 2.607 215 I HA 0.921 5.090 4.170 -0.001 0.000 0.290 215 I C -0.427 175.529 176.117 -0.267 0.000 1.129 215 I CA -0.482 60.727 61.300 -0.153 0.000 1.042 215 I CB 1.630 39.501 38.000 -0.216 0.000 1.242 215 I HN 0.868 nan 8.210 nan 0.000 0.421 216 G N 3.541 112.271 108.800 -0.116 0.000 2.356 216 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.288 216 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.288 216 G C -0.870 173.795 174.900 -0.392 0.000 1.302 216 G CA -0.625 44.371 45.100 -0.174 0.000 0.887 216 G HN 0.257 nan 8.290 nan 0.000 0.521 217 S N -0.607 114.918 115.700 -0.291 0.000 2.563 217 S HA 0.257 4.726 4.470 -0.001 0.000 0.284 217 S C 0.186 174.462 174.600 -0.539 0.000 1.331 217 S CA -0.011 57.992 58.200 -0.328 0.000 1.047 217 S CB 0.117 63.227 63.200 -0.150 0.000 0.859 217 S HN -0.219 nan 8.310 nan 0.000 0.514 218 Y N 0.749 120.925 120.300 -0.207 0.000 2.549 218 Y HA 0.206 4.755 4.550 -0.001 0.000 0.339 218 Y C 0.985 176.793 175.900 -0.152 0.000 1.053 218 Y CA -1.157 56.706 58.100 -0.394 0.000 1.105 218 Y CB 1.212 39.217 38.460 -0.758 0.000 1.258 218 Y HN 0.061 nan 8.280 nan 0.000 0.478 219 S N 0.411 116.184 115.700 0.120 0.000 2.713 219 S HA 0.277 4.747 4.470 -0.001 0.000 0.283 219 S C 1.095 175.802 174.600 0.179 0.000 1.161 219 S CA -1.070 57.206 58.200 0.126 0.000 0.999 219 S CB 0.628 63.895 63.200 0.112 0.000 1.039 219 S HN -0.045 nan 8.310 nan 0.000 0.548 220 T N -0.533 114.085 114.554 0.106 0.000 2.652 220 T HA -0.018 4.331 4.350 -0.001 0.000 0.267 220 T C 1.992 176.751 174.700 0.097 0.000 1.039 220 T CA 1.008 63.161 62.100 0.087 0.000 1.153 220 T CB -0.061 68.834 68.868 0.045 0.000 0.863 220 T HN 0.051 nan 8.240 nan 0.000 0.428 221 I N -0.174 120.448 120.570 0.085 0.000 2.454 221 I HA -0.084 4.085 4.170 -0.001 0.000 0.254 221 I C 2.030 178.188 176.117 0.068 0.000 1.156 221 I CA -0.293 61.039 61.300 0.053 0.000 1.433 221 I CB -0.808 37.211 38.000 0.031 0.000 1.082 221 I HN -0.141 nan 8.210 nan 0.000 0.432 222 F N 2.891 122.843 119.950 0.004 0.000 2.051 222 F HA -0.170 4.357 4.527 -0.001 0.000 0.296 222 F C 2.450 178.239 175.800 -0.018 0.000 1.122 222 F CA 1.474 59.474 58.000 0.001 0.000 1.201 222 F CB -0.363 38.681 39.000 0.073 0.000 0.978 222 F HN -0.210 nan 8.300 nan 0.000 0.472 223 M N 1.467 121.272 119.600 0.341 0.000 2.700 223 M HA -0.072 4.407 4.480 -0.001 0.000 0.249 223 M C 1.691 178.008 176.300 0.028 0.000 1.082 223 M CA 0.577 55.989 55.300 0.186 0.000 1.077 223 M CB -2.009 30.691 32.600 0.168 0.000 1.477 223 M HN 0.236 nan 8.290 nan 0.000 0.529 224 S N -0.736 114.959 115.700 -0.010 0.000 2.593 224 S HA 0.226 4.696 4.470 -0.001 0.000 0.217 224 S C 0.740 175.305 174.600 -0.058 0.000 0.966 224 S CA -0.274 57.910 58.200 -0.026 0.000 0.914 224 S CB 0.553 63.743 63.200 -0.017 0.000 0.776 224 S HN 0.268 nan 8.310 nan 0.000 0.523 225 R N 0.923 121.358 120.500 -0.109 0.000 2.795 225 R HA 0.138 4.477 4.340 -0.001 0.000 0.268 225 R C -0.774 175.450 176.300 -0.127 0.000 1.041 225 R CA -0.908 55.121 56.100 -0.119 0.000 0.927 225 R CB 0.892 31.084 30.300 -0.181 0.000 1.235 225 R HN -0.236 nan 8.270 nan 0.000 0.463 226 N N 1.070 119.732 118.700 -0.063 0.000 2.444 226 N HA 0.081 4.821 4.740 -0.001 0.000 0.271 226 N C 0.196 175.685 175.510 -0.036 0.000 1.069 226 N CA 0.141 53.191 53.050 0.001 0.000 0.965 226 N CB 0.922 39.460 38.487 0.084 0.000 1.092 226 N HN -0.080 nan 8.380 nan 0.000 0.476 227 R N 3.131 123.574 120.500 -0.094 0.000 2.791 227 R HA 0.255 4.595 4.340 -0.001 0.000 0.357 227 R C -0.871 175.505 176.300 0.127 0.000 1.173 227 R CA -0.254 55.770 56.100 -0.128 0.000 1.060 227 R CB -0.445 29.469 30.300 -0.643 0.000 1.406 227 R HN 0.356 nan 8.270 nan 0.000 0.580 228 V N 0.081 120.112 119.914 0.196 0.000 2.735 228 V HA 0.527 4.646 4.120 -0.001 0.000 0.310 228 V C -0.285 175.826 176.094 0.028 0.000 1.061 228 V CA -1.217 61.131 62.300 0.079 0.000 0.913 228 V CB 2.898 34.703 31.823 -0.030 0.000 1.005 228 V HN -0.013 nan 8.190 nan 0.000 0.428 229 R N 2.649 123.122 120.500 -0.044 0.000 2.371 229 R HA 0.434 4.774 4.340 -0.001 0.000 0.312 229 R C -0.193 176.069 176.300 -0.063 0.000 0.980 229 R CA -0.457 55.577 56.100 -0.111 0.000 0.867 229 R CB 0.892 31.144 30.300 -0.080 0.000 1.163 229 R HN 0.761 nan 8.270 nan 0.000 0.492 230 Q N 2.026 121.773 119.800 -0.087 0.000 2.386 230 Q HA -0.138 4.202 4.340 -0.001 0.000 0.282 230 Q C 0.586 176.592 176.000 0.011 0.000 1.050 230 Q CA 0.595 56.359 55.803 -0.065 0.000 0.918 230 Q CB 0.410 29.146 28.738 -0.004 0.000 1.266 230 Q HN 0.669 nan 8.270 nan 0.000 0.423 231 W N 1.557 122.864 121.300 0.012 0.000 2.296 231 W HA -0.272 4.388 4.660 -0.001 0.000 0.296 231 W C 1.741 178.277 176.519 0.027 0.000 1.220 231 W CA 1.529 58.903 57.345 0.048 0.000 1.223 231 W CB -0.227 29.257 29.460 0.040 0.000 1.139 231 W HN 0.738 nan 8.180 nan 0.000 0.534 232 N N -0.128 118.694 118.700 0.204 0.000 2.412 232 N HA -0.026 4.714 4.740 -0.001 0.000 0.184 232 N C -0.058 175.467 175.510 0.024 0.000 1.101 232 N CA 0.524 53.627 53.050 0.088 0.000 0.881 232 N CB -0.565 37.946 38.487 0.040 0.000 0.969 232 N HN 0.177 nan 8.380 nan 0.000 0.459 233 E N 1.144 121.346 120.200 0.004 0.000 2.250 233 E HA 0.358 4.707 4.350 -0.001 0.000 0.265 233 E C -2.470 174.022 176.600 -0.181 0.000 1.033 233 E CA -2.154 54.192 56.400 -0.090 0.000 0.888 233 E CB 1.158 30.782 29.700 -0.127 0.000 1.151 233 E HN 0.176 nan 8.360 nan 0.000 0.412 234 P HA 0.076 nan 4.420 nan 0.000 0.286 234 P C -0.264 176.669 177.300 -0.611 0.000 1.261 234 P CA -0.341 62.524 63.100 -0.393 0.000 0.821 234 P CB 0.651 32.193 31.700 -0.262 0.000 1.013 235 A N 2.453 124.695 122.820 -0.965 0.000 2.475 235 A HA -0.024 4.296 4.320 -0.001 0.000 0.239 235 A C 1.035 178.378 177.584 -0.402 0.000 1.087 235 A CA -0.163 51.296 52.037 -0.962 0.000 0.779 235 A CB 0.363 18.704 19.000 -1.098 0.000 1.036 235 A HN -0.054 nan 8.150 nan 0.000 0.506 236 F N -0.893 118.974 119.950 -0.138 0.000 2.352 236 F HA 0.068 4.595 4.527 -0.001 0.000 0.304 236 F C 1.125 176.901 175.800 -0.040 0.000 1.215 236 F CA -1.297 56.665 58.000 -0.064 0.000 1.121 236 F CB 0.165 39.153 39.000 -0.020 0.000 1.329 236 F HN -0.259 nan 8.300 nan 0.000 0.528 237 T N 3.613 118.305 114.554 0.231 0.000 2.867 237 T HA 0.104 4.454 4.350 -0.001 0.000 0.297 237 T C 0.167 174.944 174.700 0.127 0.000 0.989 237 T CA -0.435 61.740 62.100 0.124 0.000 1.159 237 T CB -0.009 68.910 68.868 0.086 0.000 0.928 237 T HN -0.268 nan 8.240 nan 0.000 0.538 238 V N 6.599 126.585 119.914 0.120 0.000 2.364 238 V HA 0.039 4.159 4.120 -0.001 0.000 0.252 238 V C 1.239 177.408 176.094 0.125 0.000 1.075 238 V CA -0.181 62.202 62.300 0.138 0.000 1.033 238 V CB -0.569 31.338 31.823 0.140 0.000 1.116 238 V HN 0.427 nan 8.190 nan 0.000 0.488 239 Q N 4.886 124.755 119.800 0.115 0.000 2.340 239 Q HA 0.366 4.706 4.340 -0.001 0.000 0.249 239 Q C 0.397 176.461 176.000 0.107 0.000 0.957 239 Q CA -0.141 55.718 55.803 0.092 0.000 0.882 239 Q CB 1.075 29.852 28.738 0.065 0.000 1.235 239 Q HN 0.531 nan 8.270 nan 0.000 0.439 240 A N 2.191 125.067 122.820 0.093 0.000 2.923 240 A HA 0.420 4.740 4.320 -0.001 0.000 0.306 240 A C -0.711 176.910 177.584 0.061 0.000 1.542 240 A CA -0.240 51.857 52.037 0.100 0.000 1.225 240 A CB -0.452 18.611 19.000 0.104 0.000 1.147 240 A HN 0.627 nan 8.150 nan 0.000 0.542 241 S N -0.022 115.693 115.700 0.025 0.000 2.188 241 S HA -0.089 4.380 4.470 -0.001 0.000 0.261 241 S C 0.792 175.212 174.600 -0.299 0.000 0.745 241 S CA -0.558 57.587 58.200 -0.092 0.000 0.907 241 S CB -0.079 63.082 63.200 -0.066 0.000 1.276 241 S HN 0.061 nan 8.310 nan 0.000 0.393 242 G N 2.511 110.952 108.800 -0.599 0.000 2.547 242 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.221 242 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.221 242 G C 1.322 175.409 174.900 -1.355 0.000 1.140 242 G CA 0.487 44.782 45.100 -1.341 0.000 0.760 242 G HN 0.358 nan 8.290 nan 0.000 0.583 243 R N 0.446 120.256 120.500 -1.151 0.000 2.226 243 R HA -0.073 4.266 4.340 -0.001 0.000 0.246 243 R C 2.709 178.835 176.300 -0.289 0.000 1.161 243 R CA 0.994 56.683 56.100 -0.685 0.000 0.997 243 R CB 0.176 30.288 30.300 -0.312 0.000 0.870 243 R HN 0.446 nan 8.270 nan 0.000 0.465 244 Q N -0.079 119.617 119.800 -0.174 0.000 2.141 244 Q HA 0.106 4.446 4.340 -0.001 0.000 0.248 244 Q C -0.361 175.726 176.000 0.144 0.000 0.834 244 Q CA -0.227 55.645 55.803 0.114 0.000 1.096 244 Q CB 0.087 28.890 28.738 0.107 0.000 1.189 244 Q HN 0.458 nan 8.270 nan 0.000 0.471 245 C N 4.220 123.550 119.300 0.049 0.000 2.464 245 C HA 0.191 4.651 4.460 -0.001 0.000 0.370 245 C C 0.994 176.152 174.990 0.279 0.000 1.267 245 C CA -1.357 57.754 59.018 0.155 0.000 1.781 245 C CB -0.859 26.964 27.740 0.139 0.000 2.431 245 C HN 0.089 nan 8.230 nan 0.000 0.556 246 Q N 5.887 125.850 119.800 0.272 0.000 2.352 246 Q HA 0.003 4.343 4.340 -0.001 0.000 0.326 246 Q C -0.430 175.718 176.000 0.246 0.000 1.135 246 Q CA 0.854 56.823 55.803 0.277 0.000 1.000 246 Q CB 0.550 29.493 28.738 0.341 0.000 1.237 246 Q HN 0.243 nan 8.270 nan 0.000 0.409 247 L N 0.874 122.208 121.223 0.186 0.000 2.475 247 L HA 0.196 4.535 4.340 -0.001 0.000 0.250 247 L C 1.135 177.967 176.870 -0.063 0.000 1.224 247 L CA -0.654 54.232 54.840 0.077 0.000 0.821 247 L CB 0.037 42.103 42.059 0.012 0.000 1.141 247 L HN 0.730 nan 8.230 nan 0.000 0.494 248 H N 0.832 119.737 119.070 -0.275 0.000 2.505 248 H HA 0.135 4.690 4.556 -0.001 0.000 0.355 248 H C -1.936 173.023 175.328 -0.615 0.000 1.179 248 H CA -1.652 54.101 56.048 -0.492 0.000 1.343 248 H CB 2.083 31.611 29.762 -0.390 0.000 1.501 248 H HN 0.222 nan 8.280 nan 0.000 0.569 249 P HA -0.152 nan 4.420 nan 0.000 0.222 249 P C 1.335 178.316 177.300 -0.531 0.000 1.147 249 P CA 1.316 63.693 63.100 -1.205 0.000 0.790 249 P CB -0.018 30.204 31.700 -2.463 0.000 0.780 250 Q N -0.487 119.252 119.800 -0.101 0.000 2.368 250 Q HA -0.069 4.270 4.340 -0.001 0.000 0.210 250 Q C 0.470 176.373 176.000 -0.161 0.000 0.982 250 Q CA 0.763 56.639 55.803 0.121 0.000 0.884 250 Q CB -0.509 28.355 28.738 0.211 0.000 0.933 250 Q HN 0.060 nan 8.270 nan 0.000 0.460 251 A N 2.919 125.512 122.820 -0.378 0.000 2.290 251 A HA 0.498 4.817 4.320 -0.001 0.000 0.310 251 A C -2.307 174.973 177.584 -0.506 0.000 1.202 251 A CA -1.978 49.606 52.037 -0.756 0.000 0.837 251 A CB 0.484 18.620 19.000 -1.440 0.000 1.139 251 A HN 0.211 nan 8.150 nan 0.000 0.509 252 P HA 0.092 nan 4.420 nan 0.000 0.272 252 P C -0.030 177.290 177.300 0.033 0.000 1.230 252 P CA -0.071 62.984 63.100 -0.076 0.000 0.788 252 P CB 0.565 32.279 31.700 0.024 0.000 0.949 253 V N 3.831 123.777 119.914 0.054 0.000 2.539 253 V HA -0.120 3.999 4.120 -0.001 0.000 0.300 253 V C 1.382 177.572 176.094 0.161 0.000 1.019 253 V CA 0.755 63.109 62.300 0.091 0.000 1.160 253 V CB -0.833 31.027 31.823 0.062 0.000 0.901 253 V HN 0.487 nan 8.190 nan 0.000 0.481 254 M N 6.735 126.454 119.600 0.198 0.000 2.356 254 M HA 0.159 4.639 4.480 -0.001 0.000 0.348 254 M C 0.002 176.379 176.300 0.129 0.000 1.595 254 M CA 0.419 55.842 55.300 0.206 0.000 1.095 254 M CB -0.091 32.645 32.600 0.226 0.000 1.963 254 M HN 0.452 nan 8.290 nan 0.000 0.459 255 L N 2.998 124.289 121.223 0.114 0.000 2.473 255 L HA 0.161 4.501 4.340 -0.001 0.000 0.265 255 L C 0.454 177.358 176.870 0.056 0.000 1.243 255 L CA -0.041 54.844 54.840 0.076 0.000 0.822 255 L CB 0.045 42.145 42.059 0.068 0.000 1.101 255 L HN 0.559 nan 8.230 nan 0.000 0.507 256 K N 0.205 120.628 120.400 0.039 0.000 2.389 256 K HA 0.289 4.608 4.320 -0.001 0.000 0.261 256 K C 0.260 176.871 176.600 0.018 0.000 1.014 256 K CA -0.451 55.851 56.287 0.026 0.000 0.920 256 K CB 1.526 34.039 32.500 0.021 0.000 1.149 256 K HN 0.396 nan 8.250 nan 0.000 0.444 257 V N 2.296 122.217 119.914 0.012 0.000 2.261 257 V HA -0.155 3.964 4.120 -0.001 0.000 0.246 257 V C 0.740 176.837 176.094 0.006 0.000 1.047 257 V CA 1.984 64.288 62.300 0.007 0.000 1.015 257 V CB -0.170 31.652 31.823 -0.001 0.000 0.642 257 V HN 0.983 nan 8.190 nan 0.000 0.446 258 S N -2.084 113.618 115.700 0.004 0.000 2.790 258 S HA 0.270 4.739 4.470 -0.001 0.000 0.292 258 S C 0.486 175.087 174.600 0.002 0.000 1.197 258 S CA -0.900 57.301 58.200 0.003 0.000 0.851 258 S CB 1.028 64.228 63.200 0.001 0.000 1.217 258 S HN -0.503 nan 8.310 nan 0.000 0.526 259 K N 0.185 120.585 120.400 0.001 0.000 2.066 259 K HA -0.218 4.101 4.320 -0.001 0.000 0.221 259 K C 0.882 177.480 176.600 -0.003 0.000 1.056 259 K CA 0.953 57.240 56.287 -0.001 0.000 0.950 259 K CB 0.066 32.565 32.500 -0.001 0.000 0.726 259 K HN 0.072 nan 8.250 nan 0.000 0.456 260 N N 0.135 118.833 118.700 -0.003 0.000 2.844 260 N HA 0.280 5.020 4.740 -0.001 0.000 0.268 260 N C -0.722 174.786 175.510 -0.004 0.000 1.574 260 N CA -0.122 52.925 53.050 -0.005 0.000 0.838 260 N CB 0.596 39.080 38.487 -0.004 0.000 1.177 260 N HN 0.058 nan 8.380 nan 0.000 0.495 261 L N 0.813 122.034 121.223 -0.004 0.000 2.830 261 L HA 0.331 4.670 4.340 -0.001 0.000 0.259 261 L C -1.628 175.242 176.870 -0.001 0.000 0.926 261 L CA -0.319 54.519 54.840 -0.004 0.000 0.993 261 L CB 1.293 43.348 42.059 -0.006 0.000 1.589 261 L HN 0.180 nan 8.230 nan 0.000 0.460 262 N N 2.375 121.075 118.700 0.001 0.000 3.091 262 N HA 0.735 5.474 4.740 -0.001 0.000 0.329 262 N C -1.586 173.928 175.510 0.006 0.000 1.430 262 N CA -0.911 52.150 53.050 0.018 0.000 0.755 262 N CB 2.198 40.707 38.487 0.036 0.000 1.626 262 N HN 0.359 nan 8.380 nan 0.000 0.614 263 K N 0.482 120.905 120.400 0.039 0.000 2.557 263 K HA 0.337 4.657 4.320 -0.001 0.000 0.257 263 K C -1.751 174.911 176.600 0.104 0.000 0.933 263 K CA -0.506 55.778 56.287 -0.006 0.000 0.820 263 K CB 0.544 33.032 32.500 -0.020 0.000 1.330 263 K HN 0.226 nan 8.250 nan 0.000 0.432 264 F N 2.662 122.439 119.950 -0.287 0.000 2.578 264 F HA 0.116 4.643 4.527 -0.000 0.000 0.376 264 F C 0.725 176.361 175.800 -0.273 0.000 1.085 264 F CA -0.896 56.689 58.000 -0.691 0.000 1.260 264 F CB 0.166 38.453 39.000 -1.188 0.000 1.095 264 F HN 0.155 nan 8.300 nan 0.000 0.573 265 V N 4.612 124.632 119.914 0.178 0.000 2.621 265 V HA -0.178 3.941 4.120 -0.001 0.000 0.300 265 V C 0.609 176.806 176.094 0.171 0.000 1.031 265 V CA -0.037 62.385 62.300 0.203 0.000 1.210 265 V CB -0.818 31.151 31.823 0.244 0.000 0.864 265 V HN 0.601 nan 8.190 nan 0.000 0.477 266 E N 4.644 124.913 120.200 0.115 0.000 2.694 266 E HA 0.208 4.558 4.350 -0.001 0.000 0.250 266 E C 1.332 178.009 176.600 0.128 0.000 0.963 266 E CA 0.738 57.197 56.400 0.100 0.000 0.949 266 E CB 0.027 29.769 29.700 0.070 0.000 0.911 266 E HN 1.034 nan 8.360 nan 0.000 0.500 267 G N 3.501 112.390 108.800 0.149 0.000 2.258 267 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.233 267 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.233 267 G C 0.925 175.985 174.900 0.265 0.000 1.006 267 G CA -0.013 45.193 45.100 0.177 0.000 0.620 267 G HN 0.408 nan 8.290 nan 0.000 0.511 268 K N 0.616 121.174 120.400 0.263 0.000 2.358 268 K HA 0.314 4.633 4.320 -0.001 0.000 0.200 268 K C 1.790 178.558 176.600 0.280 0.000 1.030 268 K CA 0.707 57.122 56.287 0.214 0.000 1.097 268 K CB 0.273 32.869 32.500 0.160 0.000 0.862 268 K HN 0.447 nan 8.250 nan 0.000 0.534 269 E N 0.851 121.285 120.200 0.390 0.000 2.217 269 E HA -0.258 4.092 4.350 -0.001 0.000 0.219 269 E C 1.527 178.377 176.600 0.416 0.000 1.070 269 E CA 2.073 58.728 56.400 0.426 0.000 0.889 269 E CB -0.690 29.196 29.700 0.310 0.000 0.768 269 E HN 0.516 nan 8.360 nan 0.000 0.465 270 H N -0.127 119.084 119.070 0.235 0.000 2.561 270 H HA -0.095 4.461 4.556 -0.001 0.000 0.289 270 H C 1.409 176.804 175.328 0.111 0.000 1.054 270 H CA 1.057 57.200 56.048 0.158 0.000 1.210 270 H CB -0.321 29.505 29.762 0.106 0.000 1.353 270 H HN 0.267 nan 8.280 nan 0.000 0.601 271 L N -1.168 119.978 121.223 -0.128 0.000 2.642 271 L HA 0.082 4.422 4.340 -0.001 0.000 0.233 271 L C 0.133 176.862 176.870 -0.235 0.000 1.077 271 L CA -0.313 54.381 54.840 -0.244 0.000 0.879 271 L CB 0.074 41.885 42.059 -0.414 0.000 1.151 271 L HN -0.389 nan 8.230 nan 0.000 0.495 272 Y N 2.910 123.119 120.300 -0.151 0.000 2.587 272 Y HA 0.014 4.563 4.550 -0.001 0.000 0.344 272 Y C 0.617 176.472 175.900 -0.075 0.000 1.061 272 Y CA -1.043 56.915 58.100 -0.237 0.000 1.370 272 Y CB 0.063 38.160 38.460 -0.605 0.000 1.163 272 Y HN -0.280 nan 8.280 nan 0.000 0.527 273 R N 1.662 122.169 120.500 0.012 0.000 2.831 273 R HA 0.790 5.129 4.340 -0.001 0.000 0.266 273 R C -1.088 175.258 176.300 0.078 0.000 1.051 273 R CA -1.450 54.665 56.100 0.026 0.000 0.943 273 R CB 1.640 31.751 30.300 -0.316 0.000 1.228 273 R HN 0.432 nan 8.270 nan 0.000 0.467 274 R N 0.304 120.907 120.500 0.172 0.000 2.553 274 R HA 0.430 4.770 4.340 -0.001 0.000 0.263 274 R C -0.072 176.331 176.300 0.172 0.000 1.066 274 R CA -0.821 55.424 56.100 0.242 0.000 1.135 274 R CB 0.558 31.062 30.300 0.340 0.000 1.148 274 R HN 0.316 nan 8.270 nan 0.000 0.558 275 L N 0.706 122.071 121.223 0.236 0.000 2.464 275 L HA 0.155 4.494 4.340 -0.001 0.000 0.264 275 L C 0.979 178.064 176.870 0.358 0.000 1.199 275 L CA -0.084 54.899 54.840 0.240 0.000 0.818 275 L CB 0.615 42.826 42.059 0.253 0.000 1.102 275 L HN 0.773 nan 8.230 nan 0.000 0.473 276 T N -1.831 112.904 114.554 0.301 0.000 2.902 276 T HA 0.278 4.627 4.350 -0.001 0.000 0.280 276 T C 1.203 175.941 174.700 0.064 0.000 0.992 276 T CA -0.904 61.389 62.100 0.323 0.000 1.015 276 T CB 1.510 70.563 68.868 0.308 0.000 1.044 276 T HN 0.249 nan 8.240 nan 0.000 0.520 277 V N 1.341 121.140 119.914 -0.191 0.000 2.252 277 V HA -0.149 3.970 4.120 -0.001 0.000 0.249 277 V C 2.976 178.926 176.094 -0.240 0.000 1.056 277 V CA 2.261 64.202 62.300 -0.598 0.000 1.022 277 V CB -1.100 30.395 31.823 -0.547 0.000 0.641 277 V HN 0.905 nan 8.190 nan 0.000 0.445 278 R N 0.528 121.045 120.500 0.028 0.000 2.096 278 R HA -0.153 4.187 4.340 -0.001 0.000 0.235 278 R C 2.102 178.499 176.300 0.161 0.000 1.127 278 R CA 1.764 57.935 56.100 0.120 0.000 0.968 278 R CB -0.520 29.890 30.300 0.183 0.000 0.861 278 R HN 0.686 nan 8.270 nan 0.000 0.440 279 E N -0.400 119.935 120.200 0.225 0.000 2.072 279 E HA -0.131 4.218 4.350 -0.001 0.000 0.190 279 E C 1.534 178.255 176.600 0.201 0.000 0.982 279 E CA 0.173 56.719 56.400 0.243 0.000 0.803 279 E CB 0.157 30.035 29.700 0.298 0.000 0.755 279 E HN 0.242 nan 8.360 nan 0.000 0.453 280 C N 1.457 120.834 119.300 0.128 0.000 2.413 280 C HA -0.068 4.391 4.460 -0.001 0.000 0.276 280 C C 2.551 177.608 174.990 0.112 0.000 1.248 280 C CA -0.818 58.266 59.018 0.110 0.000 1.742 280 C CB -0.833 26.907 27.740 0.000 0.000 2.017 280 C HN 0.280 nan 8.230 nan 0.000 0.481 281 A N 0.077 122.933 122.820 0.059 0.000 1.933 281 A HA -0.166 4.154 4.320 -0.001 0.000 0.218 281 A C 2.266 180.028 177.584 0.296 0.000 1.175 281 A CA 1.375 53.536 52.037 0.206 0.000 0.628 281 A CB -0.430 18.668 19.000 0.164 0.000 0.814 281 A HN 0.535 nan 8.150 nan 0.000 0.444 282 R N -0.396 120.241 120.500 0.228 0.000 2.070 282 R HA -0.091 4.248 4.340 -0.001 0.000 0.233 282 R C 2.147 178.557 176.300 0.183 0.000 1.137 282 R CA 1.570 57.801 56.100 0.217 0.000 0.945 282 R CB -1.270 29.168 30.300 0.230 0.000 0.845 282 R HN 0.414 nan 8.270 nan 0.000 0.430 283 V N 1.548 121.574 119.914 0.186 0.000 2.469 283 V HA -0.201 3.918 4.120 -0.001 0.000 0.251 283 V C 2.322 178.470 176.094 0.090 0.000 1.064 283 V CA 1.558 63.933 62.300 0.125 0.000 1.066 283 V CB -0.401 31.511 31.823 0.149 0.000 0.667 283 V HN 0.294 nan 8.190 nan 0.000 0.461 284 Q N -0.421 119.464 119.800 0.141 0.000 2.432 284 Q HA 0.128 4.467 4.340 -0.001 0.000 0.205 284 Q C 1.703 177.694 176.000 -0.016 0.000 0.945 284 Q CA 0.895 56.765 55.803 0.111 0.000 0.924 284 Q CB 0.397 29.292 28.738 0.263 0.000 1.016 284 Q HN 0.795 nan 8.270 nan 0.000 0.503 285 G N 1.022 109.850 108.800 0.047 0.000 2.204 285 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.244 285 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.244 285 G C -0.358 174.471 174.900 -0.118 0.000 1.062 285 G CA -0.187 44.896 45.100 -0.029 0.000 0.798 285 G HN 0.192 nan 8.290 nan 0.000 0.496 286 F N 1.558 121.534 119.950 0.042 0.000 2.379 286 F HA 0.233 4.760 4.527 -0.001 0.000 0.332 286 F C -1.297 174.533 175.800 0.050 0.000 1.096 286 F CA -2.650 55.328 58.000 -0.035 0.000 1.105 286 F CB 0.530 39.498 39.000 -0.054 0.000 1.189 286 F HN -0.564 nan 8.300 nan 0.000 0.515 287 P HA -0.064 nan 4.420 nan 0.000 0.272 287 P C 0.839 178.274 177.300 0.226 0.000 1.223 287 P CA -0.517 62.692 63.100 0.182 0.000 0.784 287 P CB 0.900 32.682 31.700 0.136 0.000 0.923 288 D N 1.355 121.852 120.400 0.161 0.000 2.218 288 D HA -0.142 4.498 4.640 -0.001 0.000 0.204 288 D C 1.116 177.450 176.300 0.056 0.000 0.976 288 D CA 1.585 55.653 54.000 0.113 0.000 0.853 288 D CB -0.192 40.676 40.800 0.114 0.000 0.939 288 D HN 0.432 nan 8.370 nan 0.000 0.481 289 D N -0.711 119.730 120.400 0.069 0.000 2.355 289 D HA -0.123 4.517 4.640 -0.001 0.000 0.218 289 D C 0.348 176.629 176.300 -0.030 0.000 1.004 289 D CA -0.334 53.672 54.000 0.010 0.000 0.880 289 D CB -0.864 39.943 40.800 0.012 0.000 0.911 289 D HN 0.145 nan 8.370 nan 0.000 0.528 290 F N 2.462 122.347 119.950 -0.109 0.000 2.434 290 F HA 0.276 4.803 4.527 -0.001 0.000 0.358 290 F C -0.161 175.423 175.800 -0.361 0.000 1.136 290 F CA -0.927 56.927 58.000 -0.243 0.000 1.157 290 F CB 0.146 39.037 39.000 -0.182 0.000 1.167 290 F HN -0.520 nan 8.300 nan 0.000 0.539 291 I N 7.145 127.247 120.570 -0.780 0.000 2.336 291 I HA 0.213 4.383 4.170 -0.001 0.000 0.292 291 I C -0.065 175.519 176.117 -0.888 0.000 0.991 291 I CA -0.206 60.736 61.300 -0.596 0.000 1.227 291 I CB 0.443 38.177 38.000 -0.445 0.000 1.366 291 I HN 0.205 nan 8.210 nan 0.000 0.466 292 F N 4.627 124.408 119.950 -0.281 0.000 2.396 292 F HA 0.161 4.688 4.527 -0.001 0.000 0.343 292 F C 0.197 175.952 175.800 -0.075 0.000 1.104 292 F CA -0.482 57.449 58.000 -0.115 0.000 1.161 292 F CB 0.539 39.628 39.000 0.148 0.000 1.146 292 F HN -0.169 nan 8.300 nan 0.000 0.522 293 H N 4.287 123.479 119.070 0.204 0.000 2.595 293 H HA 0.228 4.783 4.556 -0.001 0.000 0.313 293 H C -0.786 174.648 175.328 0.177 0.000 1.023 293 H CA -0.581 55.503 56.048 0.061 0.000 1.218 293 H CB 0.450 30.213 29.762 0.002 0.000 1.403 293 H HN 0.017 nan 8.280 nan 0.000 0.477 294 Y N 0.161 120.575 120.300 0.191 0.000 2.705 294 Y HA 0.421 4.970 4.550 -0.001 0.000 0.332 294 Y C -0.170 175.780 175.900 0.083 0.000 1.221 294 Y CA -1.022 57.151 58.100 0.121 0.000 1.059 294 Y CB 1.065 39.598 38.460 0.123 0.000 1.298 294 Y HN 0.240 nan 8.280 nan 0.000 0.459 295 E N 0.223 120.565 120.200 0.237 0.000 2.357 295 E HA 0.212 4.561 4.350 -0.001 0.000 0.202 295 E C -0.380 176.355 176.600 0.225 0.000 0.855 295 E CA 0.413 56.886 56.400 0.122 0.000 1.048 295 E CB 0.737 30.470 29.700 0.055 0.000 1.037 295 E HN 0.548 nan 8.360 nan 0.000 0.499 296 S N 1.946 117.799 115.700 0.255 0.000 2.480 296 S HA 0.292 4.762 4.470 -0.001 0.000 0.286 296 S C 1.554 176.319 174.600 0.275 0.000 1.180 296 S CA -0.337 57.987 58.200 0.206 0.000 1.075 296 S CB 1.145 64.418 63.200 0.121 0.000 0.996 296 S HN 0.111 nan 8.310 nan 0.000 0.487 297 L N 2.995 124.367 121.223 0.249 0.000 2.081 297 L HA -0.233 4.107 4.340 -0.001 0.000 0.212 297 L C 2.322 179.338 176.870 0.242 0.000 1.080 297 L CA 1.463 56.437 54.840 0.224 0.000 0.754 297 L CB -0.685 41.579 42.059 0.340 0.000 0.893 297 L HN 0.698 nan 8.230 nan 0.000 0.433 298 N N 0.048 118.894 118.700 0.243 0.000 2.104 298 N HA -0.222 4.518 4.740 -0.001 0.000 0.190 298 N C 1.489 177.069 175.510 0.116 0.000 1.024 298 N CA 1.410 54.571 53.050 0.184 0.000 0.853 298 N CB 0.079 38.646 38.487 0.133 0.000 1.008 298 N HN 0.222 nan 8.380 nan 0.000 0.424 299 D N -0.853 119.592 120.400 0.074 0.000 2.218 299 D HA -0.082 4.557 4.640 -0.001 0.000 0.204 299 D C 1.751 178.027 176.300 -0.040 0.000 0.976 299 D CA 1.049 55.081 54.000 0.053 0.000 0.853 299 D CB -0.472 40.391 40.800 0.105 0.000 0.939 299 D HN 0.487 nan 8.370 nan 0.000 0.481 300 G N -0.083 108.525 108.800 -0.319 0.000 2.404 300 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.214 300 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.214 300 G C 1.341 175.983 174.900 -0.431 0.000 1.189 300 G CA 0.229 44.917 45.100 -0.687 0.000 0.789 300 G HN 0.244 nan 8.290 nan 0.000 0.533 301 Y N 1.020 121.144 120.300 -0.293 0.000 2.315 301 Y HA -0.092 4.458 4.550 -0.001 0.000 0.288 301 Y C 1.927 177.769 175.900 -0.096 0.000 1.154 301 Y CA -0.343 57.655 58.100 -0.169 0.000 1.229 301 Y CB 0.440 38.837 38.460 -0.105 0.000 0.980 301 Y HN -0.431 nan 8.280 nan 0.000 0.540 302 K N 0.046 120.490 120.400 0.073 0.000 1.963 302 K HA -0.150 4.169 4.320 -0.001 0.000 0.216 302 K C 1.858 178.517 176.600 0.097 0.000 1.045 302 K CA 0.474 56.813 56.287 0.087 0.000 0.954 302 K CB 0.046 32.598 32.500 0.087 0.000 0.732 302 K HN 0.186 nan 8.250 nan 0.000 0.442 303 M N 0.631 120.291 119.600 0.101 0.000 2.116 303 M HA -0.277 4.203 4.480 -0.001 0.000 0.255 303 M C 2.135 178.539 176.300 0.174 0.000 1.075 303 M CA 1.762 57.176 55.300 0.189 0.000 1.087 303 M CB -0.515 32.263 32.600 0.296 0.000 1.340 303 M HN 0.227 nan 8.290 nan 0.000 0.402 304 I N -0.738 119.829 120.570 -0.006 0.000 2.110 304 I HA -0.155 4.015 4.170 -0.001 0.000 0.236 304 I C 2.657 178.879 176.117 0.175 0.000 1.068 304 I CA 1.521 62.836 61.300 0.024 0.000 1.333 304 I CB -1.187 36.646 38.000 -0.279 0.000 1.054 304 I HN 0.365 nan 8.210 nan 0.000 0.402 305 G N 1.162 110.031 108.800 0.116 0.000 2.462 305 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.220 305 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.220 305 G C 1.628 176.620 174.900 0.154 0.000 1.121 305 G CA 0.582 45.766 45.100 0.140 0.000 0.758 305 G HN 0.440 nan 8.290 nan 0.000 0.559 306 N N 0.794 119.595 118.700 0.169 0.000 2.494 306 N HA 0.014 4.753 4.740 -0.001 0.000 0.182 306 N C 0.710 176.344 175.510 0.207 0.000 1.076 306 N CA -0.475 52.680 53.050 0.174 0.000 0.908 306 N CB 0.403 39.000 38.487 0.185 0.000 0.967 306 N HN 0.319 nan 8.380 nan 0.000 0.449 307 A N 1.300 124.277 122.820 0.260 0.000 2.296 307 A HA 0.178 4.497 4.320 -0.001 0.000 0.264 307 A C -0.662 177.045 177.584 0.204 0.000 1.097 307 A CA -0.472 51.742 52.037 0.294 0.000 0.811 307 A CB 0.819 20.111 19.000 0.487 0.000 1.072 307 A HN -0.390 nan 8.150 nan 0.000 0.495 308 V N 0.729 120.749 119.914 0.176 0.000 2.427 308 V HA 0.279 4.398 4.120 -0.001 0.000 0.286 308 V C -2.220 173.902 176.094 0.046 0.000 1.034 308 V CA -2.406 59.986 62.300 0.153 0.000 0.893 308 V CB 1.334 33.291 31.823 0.224 0.000 0.982 308 V HN 0.200 nan 8.190 nan 0.000 0.452 309 P HA 0.005 nan 4.420 nan 0.000 0.261 309 P C 1.037 178.275 177.300 -0.103 0.000 1.183 309 P CA 0.251 63.315 63.100 -0.062 0.000 0.761 309 P CB 0.551 32.253 31.700 0.003 0.000 0.785 310 V N 2.843 122.606 119.914 -0.251 0.000 2.370 310 V HA -0.308 3.811 4.120 -0.001 0.000 0.252 310 V C 2.158 178.219 176.094 -0.054 0.000 1.068 310 V CA 2.231 64.418 62.300 -0.189 0.000 1.061 310 V CB -1.044 30.604 31.823 -0.293 0.000 0.656 310 V HN 0.614 nan 8.190 nan 0.000 0.455 311 N N 0.216 118.892 118.700 -0.039 0.000 2.051 311 N HA -0.139 4.601 4.740 -0.001 0.000 0.192 311 N C 1.686 177.222 175.510 0.045 0.000 1.049 311 N CA 1.516 54.586 53.050 0.033 0.000 0.845 311 N CB -0.552 37.947 38.487 0.021 0.000 1.031 311 N HN 0.321 nan 8.380 nan 0.000 0.425 312 L N 0.890 122.117 121.223 0.006 0.000 2.103 312 L HA -0.180 4.159 4.340 -0.001 0.000 0.215 312 L C 1.980 178.757 176.870 -0.154 0.000 1.080 312 L CA 2.141 56.948 54.840 -0.055 0.000 0.764 312 L CB -1.313 40.761 42.059 0.024 0.000 0.890 312 L HN 0.259 nan 8.230 nan 0.000 0.435 313 A N -1.365 121.421 122.820 -0.058 0.000 1.841 313 A HA -0.283 4.037 4.320 -0.001 0.000 0.214 313 A C 2.299 179.807 177.584 -0.125 0.000 1.195 313 A CA 1.642 53.651 52.037 -0.047 0.000 0.611 313 A CB -1.340 17.721 19.000 0.101 0.000 0.835 313 A HN 0.621 nan 8.150 nan 0.000 0.443 314 Y N 1.131 121.338 120.300 -0.156 0.000 2.151 314 Y HA -0.248 4.302 4.550 -0.001 0.000 0.284 314 Y C 2.283 178.064 175.900 -0.198 0.000 1.166 314 Y CA 2.228 60.230 58.100 -0.164 0.000 1.163 314 Y CB -0.173 38.240 38.460 -0.077 0.000 0.974 314 Y HN 0.375 nan 8.280 nan 0.000 0.511 315 E N 0.297 120.337 120.200 -0.266 0.000 2.028 315 E HA -0.169 4.181 4.350 -0.001 0.000 0.191 315 E C 2.403 178.753 176.600 -0.417 0.000 0.988 315 E CA 1.731 57.914 56.400 -0.360 0.000 0.799 315 E CB -0.523 29.074 29.700 -0.173 0.000 0.755 315 E HN 0.608 nan 8.360 nan 0.000 0.447 316 I N 1.370 121.663 120.570 -0.461 0.000 2.361 316 I HA -0.237 3.933 4.170 -0.001 0.000 0.251 316 I C 2.484 178.350 176.117 -0.418 0.000 1.133 316 I CA 0.822 61.853 61.300 -0.448 0.000 1.413 316 I CB -0.392 37.239 38.000 -0.615 0.000 1.073 316 I HN -0.020 nan 8.210 nan 0.000 0.424 317 A N 1.476 123.923 122.820 -0.621 0.000 1.834 317 A HA -0.248 4.071 4.320 -0.001 0.000 0.216 317 A C 2.310 179.665 177.584 -0.382 0.000 1.203 317 A CA 1.854 53.374 52.037 -0.862 0.000 0.621 317 A CB -0.672 17.696 19.000 -1.053 0.000 0.841 317 A HN 0.279 nan 8.150 nan 0.000 0.446 318 K N -0.636 119.522 120.400 -0.403 0.000 2.097 318 K HA -0.255 4.064 4.320 -0.001 0.000 0.214 318 K C 2.226 178.714 176.600 -0.187 0.000 1.052 318 K CA 2.319 58.418 56.287 -0.313 0.000 0.932 318 K CB -0.886 31.324 32.500 -0.484 0.000 0.716 318 K HN 0.817 nan 8.250 nan 0.000 0.455 319 T N 0.256 114.701 114.554 -0.182 0.000 2.652 319 T HA -0.158 4.192 4.350 -0.001 0.000 0.267 319 T C 2.039 176.776 174.700 0.063 0.000 1.039 319 T CA 1.449 63.479 62.100 -0.117 0.000 1.153 319 T CB -0.603 68.172 68.868 -0.156 0.000 0.863 319 T HN 0.155 nan 8.240 nan 0.000 0.428 320 I N 1.546 122.224 120.570 0.180 0.000 2.208 320 I HA -0.158 4.011 4.170 -0.001 0.000 0.245 320 I C 2.928 179.108 176.117 0.105 0.000 1.097 320 I CA 1.611 63.033 61.300 0.204 0.000 1.363 320 I CB -0.437 37.477 38.000 -0.143 0.000 1.051 320 I HN 0.292 nan 8.210 nan 0.000 0.413 321 K N 1.219 121.669 120.400 0.083 0.000 2.009 321 K HA -0.227 4.092 4.320 -0.001 0.000 0.210 321 K C 2.348 178.947 176.600 -0.002 0.000 1.049 321 K CA 2.271 58.600 56.287 0.071 0.000 0.929 321 K CB -0.105 32.372 32.500 -0.038 0.000 0.714 321 K HN 0.399 nan 8.250 nan 0.000 0.440 322 S N 0.441 116.117 115.700 -0.039 0.000 2.382 322 S HA -0.087 4.383 4.470 -0.001 0.000 0.228 322 S C 1.990 176.560 174.600 -0.049 0.000 1.027 322 S CA 0.946 59.109 58.200 -0.061 0.000 0.991 322 S CB -0.401 62.741 63.200 -0.098 0.000 0.823 322 S HN 0.394 nan 8.310 nan 0.000 0.469 323 A N 0.834 123.636 122.820 -0.030 0.000 2.250 323 A HA 0.537 4.856 4.320 -0.001 0.000 0.208 323 A C 0.576 178.146 177.584 -0.025 0.000 1.254 323 A CA 0.106 52.108 52.037 -0.058 0.000 0.858 323 A CB -0.619 18.350 19.000 -0.051 0.000 0.820 323 A HN 0.534 nan 8.150 nan 0.000 0.484 324 L N 0.000 121.237 121.223 0.023 0.000 2.949 324 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 324 L CA 0.000 54.878 54.840 0.063 0.000 0.813 324 L CB 0.000 42.143 42.059 0.141 0.000 0.961 324 L HN 0.000 nan 8.230 nan 0.000 0.502