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 2a3x_1_J DATA FIRST_RESID 1 DATA SEQUENCE HTDLSGKVFV FPRESVTDHV NLITPLEKPL QNFTLcFRAY SDLSRAYSLF DATA SEQUENCE SYNTQGRDNE LLVYKERVGE YSLYIGRHKV TSKVIEKFPA PVHIcVSWES DATA SEQUENCE SSGIAEFWIN GTPLVKKGLR QGYFVEAQPK IVLGQEQDSY GGKFDRSQSF DATA SEQUENCE VGEIGDLYMW DSVLPPENIL SAYQGTPLPA NILDWQALNY EIRGYVIIKP DATA SEQUENCE LVWV 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.311 175.328 -0.028 0.000 0.993 1 H CA 0.000 56.034 56.048 -0.023 0.000 1.023 1 H CB 0.000 29.750 29.762 -0.019 0.000 1.292 2 T N 2.031 116.591 114.554 0.009 0.000 2.991 2 T HA 0.131 4.481 4.350 0.000 0.000 0.303 2 T C -0.682 173.922 174.700 -0.161 0.000 1.015 2 T CA -0.814 61.253 62.100 -0.055 0.000 1.007 2 T CB 1.993 70.912 68.868 0.086 0.000 1.034 2 T HN 0.346 nan 8.240 nan 0.000 0.446 3 D N 2.493 122.787 120.400 -0.176 0.000 2.374 3 D HA 0.262 4.902 4.640 0.000 0.000 0.240 3 D C 0.123 176.280 176.300 -0.239 0.000 1.229 3 D CA -0.508 53.381 54.000 -0.185 0.000 0.895 3 D CB 0.514 41.237 40.800 -0.128 0.000 1.046 3 D HN 0.184 nan 8.370 nan 0.000 0.498 4 L N 2.790 123.765 121.223 -0.414 0.000 2.848 4 L HA 0.229 4.569 4.340 0.000 0.000 0.240 4 L C 0.109 176.881 176.870 -0.163 0.000 1.232 4 L CA -0.000 54.515 54.840 -0.540 0.000 1.031 4 L CB -0.512 40.755 42.059 -1.321 0.000 1.338 4 L HN 0.213 nan 8.230 nan 0.000 0.509 5 S N 0.121 115.811 115.700 -0.015 0.000 2.533 5 S HA 0.425 4.895 4.470 0.000 0.000 0.282 5 S C 1.374 176.011 174.600 0.061 0.000 1.304 5 S CA 0.200 58.476 58.200 0.127 0.000 1.063 5 S CB 0.543 63.796 63.200 0.089 0.000 0.881 5 S HN 0.615 nan 8.310 nan 0.000 0.493 6 G N 1.877 110.718 108.800 0.068 0.000 2.148 6 G HA2 -0.256 3.704 3.960 0.000 0.000 0.254 6 G HA3 -0.256 3.704 3.960 0.000 0.000 0.254 6 G C -0.186 174.703 174.900 -0.019 0.000 0.981 6 G CA 0.418 45.511 45.100 -0.011 0.000 0.670 6 G HN 0.610 nan 8.290 nan 0.000 0.528 7 K N -0.801 119.628 120.400 0.048 0.000 2.435 7 K HA 0.784 5.104 4.320 0.000 0.000 0.251 7 K C 0.027 176.704 176.600 0.127 0.000 0.954 7 K CA -0.259 56.036 56.287 0.013 0.000 0.820 7 K CB 3.139 35.584 32.500 -0.092 0.000 1.292 7 K HN 0.738 nan 8.250 nan 0.000 0.436 8 V N -1.575 118.373 119.914 0.057 0.000 3.040 8 V HA 0.622 4.742 4.120 0.000 0.000 0.312 8 V C -1.078 175.035 176.094 0.032 0.000 1.115 8 V CA -0.987 61.401 62.300 0.147 0.000 0.998 8 V CB 1.413 33.364 31.823 0.214 0.000 1.042 8 V HN 0.512 nan 8.190 nan 0.000 0.433 9 F N 2.122 122.172 119.950 0.167 0.000 2.413 9 F HA 0.551 5.078 4.527 0.000 0.000 0.359 9 F C 0.376 176.063 175.800 -0.188 0.000 1.122 9 F CA -0.486 57.436 58.000 -0.129 0.000 1.160 9 F CB 1.494 40.397 39.000 -0.161 0.000 1.146 9 F HN 0.496 nan 8.300 nan 0.000 0.514 10 V N 7.010 126.895 119.914 -0.048 0.000 2.348 10 V HA 0.362 4.482 4.120 0.000 0.000 0.270 10 V C -0.804 175.127 176.094 -0.271 0.000 1.037 10 V CA -0.496 61.777 62.300 -0.045 0.000 0.872 10 V CB -0.138 31.692 31.823 0.012 0.000 1.002 10 V HN 0.462 nan 8.190 nan 0.000 0.464 11 F N 9.014 129.001 119.950 0.063 0.000 2.368 11 F HA 0.469 4.996 4.527 0.000 0.000 0.362 11 F C -1.506 174.209 175.800 -0.140 0.000 1.137 11 F CA -2.146 55.829 58.000 -0.041 0.000 1.161 11 F CB 1.145 40.206 39.000 0.100 0.000 1.265 11 F HN 0.434 nan 8.300 nan 0.000 0.530 12 P HA 0.063 nan 4.420 nan 0.000 0.251 12 P C -0.583 176.690 177.300 -0.044 0.000 1.223 12 P CA 0.327 63.330 63.100 -0.162 0.000 0.796 12 P CB 0.427 31.896 31.700 -0.386 0.000 1.068 13 R N -1.833 118.671 120.500 0.006 0.000 2.734 13 R HA 0.503 4.843 4.340 0.000 0.000 0.271 13 R C -0.936 175.383 176.300 0.032 0.000 1.021 13 R CA -0.945 55.187 56.100 0.054 0.000 0.893 13 R CB 0.697 31.095 30.300 0.164 0.000 1.244 13 R HN -0.284 nan 8.270 nan 0.000 0.464 14 E N 1.264 121.471 120.200 0.010 0.000 2.316 14 E HA 0.341 4.691 4.350 0.000 0.000 0.275 14 E C -0.935 175.689 176.600 0.040 0.000 1.029 14 E CA 0.039 56.440 56.400 0.002 0.000 0.871 14 E CB 0.687 30.381 29.700 -0.010 0.000 1.022 14 E HN 0.693 nan 8.360 nan 0.000 0.418 15 S N 1.744 117.469 115.700 0.042 0.000 2.672 15 S HA 0.255 4.725 4.470 0.000 0.000 0.271 15 S C -0.530 174.107 174.600 0.062 0.000 1.171 15 S CA -0.830 57.409 58.200 0.065 0.000 0.817 15 S CB 1.555 64.813 63.200 0.097 0.000 1.150 15 S HN 0.331 nan 8.310 nan 0.000 0.478 16 V N 0.659 120.626 119.914 0.089 0.000 3.380 16 V HA 0.329 4.449 4.120 0.000 0.000 0.307 16 V C 0.517 176.721 176.094 0.184 0.000 1.434 16 V CA 1.084 63.461 62.300 0.127 0.000 1.075 16 V CB -0.169 31.730 31.823 0.126 0.000 0.954 16 V HN 1.070 nan 8.190 nan 0.000 0.444 17 T N -1.244 113.401 114.554 0.152 0.000 3.057 17 T HA 0.223 4.573 4.350 0.000 0.000 0.254 17 T C 0.115 174.953 174.700 0.231 0.000 0.965 17 T CA -0.170 62.058 62.100 0.213 0.000 0.978 17 T CB 0.232 69.197 68.868 0.162 0.000 1.169 17 T HN 0.388 nan 8.240 nan 0.000 0.489 18 D N 4.005 124.496 120.400 0.152 0.000 2.343 18 D HA 0.293 4.933 4.640 0.000 0.000 0.255 18 D C 0.084 176.473 176.300 0.148 0.000 1.187 18 D CA 0.234 54.313 54.000 0.131 0.000 0.875 18 D CB 0.346 41.254 40.800 0.179 0.000 1.136 18 D HN 0.599 nan 8.370 nan 0.000 0.469 19 H N -1.738 117.333 119.070 0.001 0.000 3.003 19 H HA 0.491 5.047 4.556 0.000 0.000 0.327 19 H C -1.658 173.666 175.328 -0.007 0.000 1.353 19 H CA -1.013 55.010 56.048 -0.042 0.000 1.142 19 H CB 0.367 29.936 29.762 -0.320 0.000 1.864 19 H HN 0.042 nan 8.280 nan 0.000 0.529 20 V N 2.026 121.964 119.914 0.041 0.000 2.448 20 V HA 0.212 4.332 4.120 0.000 0.000 0.295 20 V C -0.242 175.848 176.094 -0.007 0.000 1.025 20 V CA -0.869 61.358 62.300 -0.123 0.000 0.859 20 V CB 1.250 32.770 31.823 -0.505 0.000 0.988 20 V HN 0.601 nan 8.190 nan 0.000 0.431 21 N N 3.927 122.646 118.700 0.032 0.000 2.419 21 N HA 0.468 5.208 4.740 0.000 0.000 0.264 21 N C -0.873 174.663 175.510 0.044 0.000 1.031 21 N CA -0.426 52.649 53.050 0.043 0.000 0.951 21 N CB 1.329 39.846 38.487 0.051 0.000 1.101 21 N HN 0.397 nan 8.380 nan 0.000 0.488 22 L N 3.743 124.985 121.223 0.032 0.000 2.264 22 L HA 0.485 4.825 4.340 0.000 0.000 0.289 22 L C 0.085 176.982 176.870 0.046 0.000 1.044 22 L CA -0.371 54.519 54.840 0.084 0.000 0.807 22 L CB 0.577 42.716 42.059 0.133 0.000 1.192 22 L HN 0.440 nan 8.230 nan 0.000 0.425 23 I N 2.394 122.998 120.570 0.055 0.000 2.359 23 I HA 0.361 4.531 4.170 0.000 0.000 0.294 23 I C 0.332 176.481 176.117 0.053 0.000 0.987 23 I CA -0.160 61.157 61.300 0.029 0.000 1.225 23 I CB 1.795 39.801 38.000 0.009 0.000 1.366 23 I HN 0.522 nan 8.210 nan 0.000 0.466 24 T N 6.191 120.775 114.554 0.050 0.000 2.848 24 T HA 0.479 4.829 4.350 0.000 0.000 0.285 24 T C -2.241 172.493 174.700 0.057 0.000 0.995 24 T CA -1.695 60.449 62.100 0.072 0.000 0.970 24 T CB 1.643 70.582 68.868 0.118 0.000 0.976 24 T HN 0.296 nan 8.240 nan 0.000 0.441 25 P HA 0.204 nan 4.420 nan 0.000 0.253 25 P C 0.232 177.569 177.300 0.062 0.000 1.281 25 P CA -0.186 62.940 63.100 0.044 0.000 0.792 25 P CB -0.393 31.325 31.700 0.030 0.000 1.193 26 L N -0.057 121.217 121.223 0.085 0.000 2.369 26 L HA 0.213 4.553 4.340 0.000 0.000 0.279 26 L C 0.235 177.161 176.870 0.094 0.000 1.108 26 L CA 0.357 55.260 54.840 0.104 0.000 0.852 26 L CB 0.319 42.466 42.059 0.146 0.000 1.169 26 L HN -0.199 nan 8.230 nan 0.000 0.452 27 E N 3.402 123.652 120.200 0.083 0.000 2.887 27 E HA 0.152 4.502 4.350 0.000 0.000 0.206 27 E C -0.885 175.761 176.600 0.078 0.000 0.983 27 E CA -0.267 56.176 56.400 0.073 0.000 1.141 27 E CB 0.573 30.304 29.700 0.052 0.000 1.061 27 E HN 0.637 nan 8.360 nan 0.000 0.468 28 K N 0.149 120.609 120.400 0.101 0.000 2.316 28 K HA 0.539 4.859 4.320 0.000 0.000 0.251 28 K C -2.913 173.775 176.600 0.148 0.000 0.934 28 K CA -2.321 54.033 56.287 0.111 0.000 0.802 28 K CB 1.471 34.037 32.500 0.110 0.000 1.171 28 K HN -0.290 nan 8.250 nan 0.000 0.426 29 P HA 0.009 nan 4.420 nan 0.000 0.268 29 P C -1.148 176.313 177.300 0.269 0.000 1.205 29 P CA -0.514 62.716 63.100 0.217 0.000 0.771 29 P CB 0.377 32.212 31.700 0.225 0.000 0.858 30 L N 3.593 124.951 121.223 0.226 0.000 2.260 30 L HA 0.195 4.535 4.340 0.000 0.000 0.289 30 L C 1.373 178.329 176.870 0.144 0.000 1.057 30 L CA 0.329 55.288 54.840 0.197 0.000 0.811 30 L CB 0.310 42.466 42.059 0.162 0.000 1.184 30 L HN 0.458 nan 8.230 nan 0.000 0.429 31 Q N 2.454 122.266 119.800 0.021 0.000 2.084 31 Q HA 0.101 4.441 4.340 0.000 0.000 0.194 31 Q C -0.143 175.805 176.000 -0.087 0.000 0.969 31 Q CA 0.803 56.453 55.803 -0.255 0.000 0.829 31 Q CB 0.532 29.102 28.738 -0.280 0.000 0.904 31 Q HN 0.640 nan 8.270 nan 0.000 0.464 32 N N -0.484 118.231 118.700 0.025 0.000 2.362 32 N HA 0.435 5.175 4.740 0.000 0.000 0.299 32 N C -1.177 174.501 175.510 0.278 0.000 1.170 32 N CA -0.354 52.718 53.050 0.038 0.000 0.825 32 N CB 1.779 40.233 38.487 -0.054 0.000 1.299 32 N HN 0.162 nan 8.380 nan 0.000 0.502 33 F N -2.266 117.761 119.950 0.128 0.000 2.688 33 F HA 0.588 5.115 4.527 0.000 0.000 0.308 33 F C -1.475 174.418 175.800 0.156 0.000 1.117 33 F CA -0.719 57.375 58.000 0.156 0.000 0.976 33 F CB 1.100 40.188 39.000 0.147 0.000 1.291 33 F HN 0.174 nan 8.300 nan 0.000 0.439 34 T N 4.087 118.853 114.554 0.352 0.000 2.861 34 T HA 0.691 5.041 4.350 0.000 0.000 0.287 34 T C -1.666 173.382 174.700 0.579 0.000 1.003 34 T CA -0.502 61.773 62.100 0.293 0.000 0.977 34 T CB 1.688 70.656 68.868 0.166 0.000 0.996 34 T HN 0.885 nan 8.240 nan 0.000 0.448 35 L N 2.853 124.322 121.223 0.409 0.000 2.406 35 L HA 0.790 5.130 4.340 0.000 0.000 0.272 35 L C -1.415 175.630 176.870 0.292 0.000 0.980 35 L CA -0.188 54.852 54.840 0.333 0.000 0.831 35 L CB 0.910 43.045 42.059 0.127 0.000 1.253 35 L HN 0.815 nan 8.230 nan 0.000 0.406 36 c N 4.758 123.592 118.600 0.390 0.000 2.634 36 c HA 0.943 5.513 4.570 0.000 0.000 0.313 36 c C -0.756 173.492 174.090 0.263 0.000 1.198 36 c CA -0.739 55.707 56.329 0.194 0.000 1.605 36 c CB 0.995 43.741 42.510 0.393 0.000 2.196 36 c HN 0.832 nan 8.230 nan 0.000 0.486 37 F N -0.624 119.334 119.950 0.013 0.000 2.744 37 F HA 0.676 5.203 4.527 0.000 0.000 0.311 37 F C -1.069 174.792 175.800 0.102 0.000 1.144 37 F CA -1.186 56.835 58.000 0.035 0.000 0.938 37 F CB 0.830 39.826 39.000 -0.006 0.000 1.292 37 F HN 0.390 nan 8.300 nan 0.000 0.444 38 R N 1.258 122.003 120.500 0.407 0.000 2.474 38 R HA 0.902 5.242 4.340 0.000 0.000 0.295 38 R C -1.235 175.458 176.300 0.655 0.000 0.980 38 R CA -1.000 55.407 56.100 0.513 0.000 0.934 38 R CB 1.911 32.504 30.300 0.488 0.000 1.101 38 R HN 1.004 nan 8.270 nan 0.000 0.469 39 A N 2.637 125.810 122.820 0.588 0.000 2.427 39 A HA 0.407 4.727 4.320 0.000 0.000 0.298 39 A C -1.991 175.715 177.584 0.204 0.000 1.036 39 A CA -0.510 51.823 52.037 0.493 0.000 0.701 39 A CB 1.255 20.602 19.000 0.578 0.000 1.250 39 A HN 0.607 nan 8.150 nan 0.000 0.412 40 Y N 1.577 121.756 120.300 -0.201 0.000 2.341 40 Y HA 0.749 5.299 4.550 0.000 0.000 0.338 40 Y C -0.089 175.715 175.900 -0.161 0.000 0.965 40 Y CA -1.140 56.668 58.100 -0.486 0.000 1.108 40 Y CB 1.801 39.481 38.460 -1.300 0.000 1.180 40 Y HN 0.902 nan 8.280 nan 0.000 0.458 41 S N 3.577 119.237 115.700 -0.068 0.000 2.563 41 S HA 0.281 4.751 4.470 0.000 0.000 0.279 41 S C -1.075 173.422 174.600 -0.173 0.000 1.155 41 S CA -0.677 57.363 58.200 -0.266 0.000 0.928 41 S CB 0.554 63.531 63.200 -0.371 0.000 1.107 41 S HN 0.701 nan 8.310 nan 0.000 0.462 42 D N 3.191 123.425 120.400 -0.277 0.000 2.388 42 D HA 0.228 4.868 4.640 0.000 0.000 0.221 42 D C 0.294 176.625 176.300 0.053 0.000 1.133 42 D CA -0.354 53.519 54.000 -0.212 0.000 0.831 42 D CB -0.046 40.539 40.800 -0.359 0.000 0.962 42 D HN 0.285 nan 8.370 nan 0.000 0.502 43 L N 0.790 122.033 121.223 0.033 0.000 2.453 43 L HA 0.121 4.461 4.340 0.000 0.000 0.272 43 L C 1.545 178.588 176.870 0.288 0.000 1.182 43 L CA 0.354 55.242 54.840 0.081 0.000 0.858 43 L CB 1.239 43.210 42.059 -0.148 0.000 1.120 43 L HN -0.029 nan 8.230 nan 0.000 0.474 44 S N 2.552 118.357 115.700 0.176 0.000 2.441 44 S HA 0.125 4.595 4.470 0.000 0.000 0.224 44 S C 0.733 175.296 174.600 -0.061 0.000 1.043 44 S CA 0.009 58.207 58.200 -0.004 0.000 0.948 44 S CB 0.128 63.342 63.200 0.024 0.000 0.810 44 S HN 0.724 nan 8.310 nan 0.000 0.504 45 R N 0.982 121.491 120.500 0.016 0.000 2.649 45 R HA 0.680 5.020 4.340 0.000 0.000 0.270 45 R C 0.053 176.341 176.300 -0.020 0.000 1.105 45 R CA -0.177 55.918 56.100 -0.008 0.000 1.193 45 R CB 0.142 30.454 30.300 0.019 0.000 1.120 45 R HN 0.093 nan 8.270 nan 0.000 0.561 46 A N 1.175 123.938 122.820 -0.095 0.000 2.477 46 A HA 0.323 4.643 4.320 0.000 0.000 0.246 46 A C -0.776 176.703 177.584 -0.176 0.000 1.078 46 A CA -0.155 51.721 52.037 -0.268 0.000 0.770 46 A CB -0.436 18.454 19.000 -0.184 0.000 1.011 46 A HN 0.718 nan 8.150 nan 0.000 0.494 47 Y N -0.246 119.830 120.300 -0.374 0.000 2.677 47 Y HA 0.762 5.312 4.550 0.000 0.000 0.334 47 Y C -0.116 175.617 175.900 -0.278 0.000 1.154 47 Y CA -0.972 57.004 58.100 -0.207 0.000 1.070 47 Y CB 0.976 39.417 38.460 -0.033 0.000 1.294 47 Y HN 0.574 nan 8.280 nan 0.000 0.475 48 S N 1.336 117.213 115.700 0.296 0.000 2.456 48 S HA 0.428 4.898 4.470 0.000 0.000 0.316 48 S C -0.079 174.686 174.600 0.274 0.000 1.089 48 S CA -0.651 57.745 58.200 0.327 0.000 1.101 48 S CB 0.575 63.978 63.200 0.338 0.000 0.995 48 S HN 0.693 nan 8.310 nan 0.000 0.468 49 L N 3.672 125.053 121.223 0.263 0.000 2.102 49 L HA 0.458 4.798 4.340 0.000 0.000 0.202 49 L C 0.336 177.179 176.870 -0.045 0.000 1.076 49 L CA 1.337 56.219 54.840 0.070 0.000 0.761 49 L CB -0.765 41.458 42.059 0.273 0.000 0.921 49 L HN 0.804 nan 8.230 nan 0.000 0.444 50 F N -0.235 119.696 119.950 -0.032 0.000 2.671 50 F HA 0.386 4.913 4.527 0.000 0.000 0.332 50 F C -0.229 175.616 175.800 0.075 0.000 1.189 50 F CA -0.529 57.448 58.000 -0.038 0.000 0.988 50 F CB 1.471 40.463 39.000 -0.013 0.000 1.258 50 F HN -0.283 nan 8.300 nan 0.000 0.471 51 S N 5.778 121.241 115.700 -0.396 0.000 2.449 51 S HA 0.493 4.963 4.470 0.000 0.000 0.310 51 S C -1.821 172.597 174.600 -0.304 0.000 1.096 51 S CA -0.292 57.777 58.200 -0.219 0.000 1.095 51 S CB 0.601 63.727 63.200 -0.122 0.000 1.007 51 S HN 0.588 nan 8.310 nan 0.000 0.474 52 Y N 5.351 125.511 120.300 -0.233 0.000 2.373 52 Y HA 0.550 5.100 4.550 0.000 0.000 0.327 52 Y C -0.986 174.893 175.900 -0.035 0.000 1.036 52 Y CA -0.789 57.217 58.100 -0.155 0.000 1.265 52 Y CB 0.561 38.991 38.460 -0.049 0.000 1.108 52 Y HN 0.631 nan 8.280 nan 0.000 0.471 53 N N 2.123 120.801 118.700 -0.037 0.000 2.335 53 N HA 0.641 5.381 4.740 0.000 0.000 0.304 53 N C -0.589 174.985 175.510 0.106 0.000 1.135 53 N CA -0.332 52.756 53.050 0.064 0.000 0.817 53 N CB 1.992 40.513 38.487 0.058 0.000 1.294 53 N HN 0.625 nan 8.380 nan 0.000 0.497 54 T N -2.093 112.556 114.554 0.159 0.000 2.807 54 T HA 0.409 4.759 4.350 0.000 0.000 0.277 54 T C -0.169 174.438 174.700 -0.153 0.000 1.006 54 T CA -0.803 61.353 62.100 0.093 0.000 1.006 54 T CB 0.502 69.397 68.868 0.045 0.000 1.274 54 T HN 0.254 nan 8.240 nan 0.000 0.569 55 Q N 0.470 119.965 119.800 -0.510 0.000 2.244 55 Q HA 0.414 4.754 4.340 0.000 0.000 0.276 55 Q C 1.334 177.196 176.000 -0.230 0.000 1.122 55 Q CA 1.348 56.801 55.803 -0.583 0.000 0.920 55 Q CB -0.252 28.169 28.738 -0.529 0.000 1.186 55 Q HN 1.164 nan 8.270 nan 0.000 0.393 56 G N 3.452 112.160 108.800 -0.153 0.000 2.187 56 G HA2 -0.350 3.610 3.960 0.000 0.000 0.261 56 G HA3 -0.350 3.610 3.960 0.000 0.000 0.261 56 G C -0.009 174.875 174.900 -0.026 0.000 1.000 56 G CA 0.372 45.432 45.100 -0.067 0.000 0.718 56 G HN 0.523 nan 8.290 nan 0.000 0.519 57 R N -0.012 120.482 120.500 -0.010 0.000 2.473 57 R HA 0.444 4.784 4.340 0.000 0.000 0.303 57 R C -0.953 175.374 176.300 0.046 0.000 1.002 57 R CA -0.697 55.420 56.100 0.028 0.000 0.884 57 R CB 1.061 31.393 30.300 0.054 0.000 1.173 57 R HN 0.238 nan 8.270 nan 0.000 0.464 58 D N 1.696 122.113 120.400 0.029 0.000 2.304 58 D HA 0.107 4.747 4.640 0.000 0.000 0.247 58 D C -0.272 176.036 176.300 0.014 0.000 1.089 58 D CA 0.271 54.277 54.000 0.011 0.000 0.910 58 D CB 0.664 41.452 40.800 -0.019 0.000 1.199 58 D HN 0.440 nan 8.370 nan 0.000 0.426 59 N N 1.714 120.408 118.700 -0.009 0.000 2.725 59 N HA -0.211 4.529 4.740 0.000 0.000 0.251 59 N C 0.392 175.948 175.510 0.077 0.000 1.031 59 N CA 0.847 53.882 53.050 -0.026 0.000 0.720 59 N CB -0.847 37.543 38.487 -0.162 0.000 0.930 59 N HN 0.555 nan 8.380 nan 0.000 0.543 60 E N -0.093 120.189 120.200 0.137 0.000 2.072 60 E HA 0.026 4.376 4.350 0.000 0.000 0.191 60 E C 0.373 177.054 176.600 0.136 0.000 0.985 60 E CA 1.012 57.525 56.400 0.187 0.000 0.801 60 E CB 0.172 30.046 29.700 0.289 0.000 0.750 60 E HN 0.437 nan 8.360 nan 0.000 0.452 61 L N 0.134 121.458 121.223 0.168 0.000 2.516 61 L HA 0.541 4.881 4.340 0.000 0.000 0.267 61 L C -2.159 174.846 176.870 0.224 0.000 0.957 61 L CA -1.069 53.809 54.840 0.062 0.000 0.860 61 L CB 1.795 43.633 42.059 -0.367 0.000 1.265 61 L HN 0.008 nan 8.230 nan 0.000 0.403 62 L N 5.911 127.316 121.223 0.304 0.000 2.562 62 L HA 0.656 4.996 4.340 0.000 0.000 0.266 62 L C -1.619 175.570 176.870 0.532 0.000 0.949 62 L CA -0.284 54.777 54.840 0.369 0.000 0.879 62 L CB 2.208 44.363 42.059 0.160 0.000 1.278 62 L HN 0.356 nan 8.230 nan 0.000 0.404 63 V N 5.704 125.955 119.914 0.562 0.000 2.385 63 V HA 0.386 4.506 4.120 0.000 0.000 0.269 63 V C -0.963 175.483 176.094 0.586 0.000 1.043 63 V CA -0.224 62.443 62.300 0.612 0.000 0.906 63 V CB 0.879 33.094 31.823 0.655 0.000 0.995 63 V HN 0.707 nan 8.190 nan 0.000 0.467 64 Y N 4.618 125.165 120.300 0.410 0.000 2.442 64 Y HA 0.509 5.059 4.550 0.000 0.000 0.344 64 Y C -0.129 175.838 175.900 0.111 0.000 0.976 64 Y CA -1.157 57.104 58.100 0.267 0.000 1.040 64 Y CB 1.850 40.538 38.460 0.381 0.000 1.228 64 Y HN 0.505 nan 8.280 nan 0.000 0.451 65 K N 5.091 125.176 120.400 -0.524 0.000 2.316 65 K HA 0.222 4.542 4.320 0.000 0.000 0.267 65 K C 0.322 176.441 176.600 -0.802 0.000 1.025 65 K CA -0.337 55.538 56.287 -0.687 0.000 0.896 65 K CB 0.924 32.863 32.500 -0.936 0.000 1.124 65 K HN 0.813 nan 8.250 nan 0.000 0.451 66 E N 3.591 123.522 120.200 -0.450 0.000 2.107 66 E HA -0.106 4.244 4.350 0.000 0.000 0.191 66 E C 0.419 176.840 176.600 -0.298 0.000 0.982 66 E CA 1.046 57.285 56.400 -0.267 0.000 0.809 66 E CB 0.229 29.893 29.700 -0.060 0.000 0.756 66 E HN 0.622 nan 8.360 nan 0.000 0.459 67 R N -1.648 118.634 120.500 -0.364 0.000 2.855 67 R HA 0.300 4.640 4.340 0.000 0.000 0.274 67 R C -0.921 175.137 176.300 -0.404 0.000 0.997 67 R CA -0.771 55.124 56.100 -0.341 0.000 0.856 67 R CB 0.607 30.762 30.300 -0.240 0.000 1.378 67 R HN -0.195 nan 8.270 nan 0.000 0.462 68 V N 1.632 121.311 119.914 -0.392 0.000 2.475 68 V HA 0.219 4.339 4.120 0.000 0.000 0.292 68 V C 1.499 177.430 176.094 -0.273 0.000 1.003 68 V CA 2.029 64.100 62.300 -0.382 0.000 1.120 68 V CB 0.166 31.695 31.823 -0.489 0.000 0.937 68 V HN 1.072 nan 8.190 nan 0.000 0.476 69 G N 4.116 112.764 108.800 -0.254 0.000 2.179 69 G HA2 -0.260 3.700 3.960 0.000 0.000 0.260 69 G HA3 -0.260 3.700 3.960 0.000 0.000 0.260 69 G C 0.048 174.831 174.900 -0.194 0.000 0.977 69 G CA 0.354 45.369 45.100 -0.142 0.000 0.641 69 G HN 0.750 nan 8.290 nan 0.000 0.533 70 E N -0.137 119.836 120.200 -0.378 0.000 2.155 70 E HA 0.654 5.004 4.350 0.000 0.000 0.264 70 E C -0.986 175.295 176.600 -0.533 0.000 0.886 70 E CA -0.880 55.326 56.400 -0.323 0.000 0.752 70 E CB 0.678 30.237 29.700 -0.236 0.000 1.133 70 E HN 0.279 nan 8.360 nan 0.000 0.414 71 Y N 1.522 121.631 120.300 -0.318 0.000 2.364 71 Y HA 0.449 4.999 4.550 0.000 0.000 0.340 71 Y C -0.035 175.634 175.900 -0.384 0.000 0.975 71 Y CA -0.672 57.164 58.100 -0.440 0.000 1.089 71 Y CB 2.220 40.182 38.460 -0.830 0.000 1.192 71 Y HN 0.348 nan 8.280 nan 0.000 0.454 72 S N 3.419 119.166 115.700 0.078 0.000 2.568 72 S HA 0.743 5.213 4.470 0.000 0.000 0.302 72 S C -1.592 173.301 174.600 0.488 0.000 1.082 72 S CA -0.770 57.555 58.200 0.208 0.000 1.009 72 S CB 1.984 65.285 63.200 0.168 0.000 1.069 72 S HN 0.532 nan 8.310 nan 0.000 0.500 73 L N 1.936 123.360 121.223 0.335 0.000 2.436 73 L HA 0.636 4.976 4.340 0.000 0.000 0.268 73 L C -2.217 174.668 176.870 0.025 0.000 0.974 73 L CA -0.383 54.644 54.840 0.311 0.000 0.826 73 L CB 1.086 43.281 42.059 0.226 0.000 1.291 73 L HN 0.649 nan 8.230 nan 0.000 0.406 74 Y N 5.808 126.193 120.300 0.140 0.000 2.331 74 Y HA 0.641 5.191 4.550 0.000 0.000 0.338 74 Y C -0.261 175.623 175.900 -0.027 0.000 0.992 74 Y CA -0.808 57.324 58.100 0.054 0.000 1.121 74 Y CB 1.726 40.213 38.460 0.044 0.000 1.184 74 Y HN 0.323 nan 8.280 nan 0.000 0.469 75 I N 3.240 123.813 120.570 0.005 0.000 2.495 75 I HA 0.306 4.476 4.170 0.000 0.000 0.277 75 I C 0.520 176.551 176.117 -0.142 0.000 1.045 75 I CA -0.874 60.313 61.300 -0.188 0.000 1.135 75 I CB 0.770 38.383 38.000 -0.645 0.000 1.241 75 I HN 0.846 nan 8.210 nan 0.000 0.469 76 G N 6.545 115.337 108.800 -0.014 0.000 2.374 76 G HA2 -0.308 3.652 3.960 0.000 0.000 0.289 76 G HA3 -0.308 3.652 3.960 0.000 0.000 0.289 76 G C 0.957 175.881 174.900 0.041 0.000 1.004 76 G CA 0.641 45.730 45.100 -0.019 0.000 1.292 76 G HN 0.809 nan 8.290 nan 0.000 0.502 77 R N -1.861 118.720 120.500 0.135 0.000 4.002 77 R HA -0.228 4.112 4.340 0.000 0.000 0.443 77 R C 1.038 177.487 176.300 0.248 0.000 0.770 77 R CA 2.119 58.326 56.100 0.178 0.000 1.648 77 R CB -1.486 28.895 30.300 0.134 0.000 2.287 77 R HN 0.812 nan 8.270 nan 0.000 0.454 78 H N 0.712 119.793 119.070 0.018 0.000 2.551 78 H HA 0.360 4.916 4.556 0.000 0.000 0.358 78 H C 0.170 175.473 175.328 -0.042 0.000 1.151 78 H CA -0.212 55.826 56.048 -0.016 0.000 1.374 78 H CB 1.178 30.895 29.762 -0.075 0.000 1.473 78 H HN -0.028 nan 8.280 nan 0.000 0.574 79 K N 1.931 122.306 120.400 -0.043 0.000 2.426 79 K HA 0.416 4.737 4.320 0.000 0.000 0.251 79 K C -1.496 175.014 176.600 -0.151 0.000 0.941 79 K CA -0.757 55.354 56.287 -0.293 0.000 0.808 79 K CB 2.008 34.242 32.500 -0.444 0.000 1.265 79 K HN 0.473 nan 8.250 nan 0.000 0.432 80 V N -0.826 119.001 119.914 -0.144 0.000 2.841 80 V HA 0.666 4.786 4.120 0.000 0.000 0.310 80 V C -0.862 175.250 176.094 0.030 0.000 1.090 80 V CA -0.641 61.651 62.300 -0.014 0.000 0.930 80 V CB 1.633 33.497 31.823 0.069 0.000 1.014 80 V HN 0.774 nan 8.190 nan 0.000 0.425 81 T N 2.131 116.706 114.554 0.034 0.000 2.893 81 T HA 0.785 5.135 4.350 0.000 0.000 0.291 81 T C -0.424 174.287 174.700 0.020 0.000 1.028 81 T CA -0.617 61.496 62.100 0.021 0.000 0.995 81 T CB 1.802 70.656 68.868 -0.023 0.000 1.051 81 T HN 0.889 nan 8.240 nan 0.000 0.470 82 S N 1.125 116.799 115.700 -0.044 0.000 2.536 82 S HA 0.501 4.971 4.470 0.000 0.000 0.271 82 S C -0.998 173.551 174.600 -0.085 0.000 1.134 82 S CA -0.975 57.195 58.200 -0.051 0.000 0.897 82 S CB 1.307 64.510 63.200 0.006 0.000 1.094 82 S HN 0.568 nan 8.310 nan 0.000 0.473 83 K N 1.150 121.518 120.400 -0.054 0.000 2.123 83 K HA 0.828 5.148 4.320 0.000 0.000 0.248 83 K C -1.137 175.448 176.600 -0.024 0.000 0.969 83 K CA -0.921 55.341 56.287 -0.042 0.000 0.882 83 K CB 2.007 34.478 32.500 -0.048 0.000 1.080 83 K HN 0.324 nan 8.250 nan 0.000 0.441 84 V N 2.198 122.114 119.914 0.002 0.000 3.000 84 V HA 0.273 4.393 4.120 0.000 0.000 0.300 84 V C -1.333 174.774 176.094 0.021 0.000 1.251 84 V CA -0.873 61.434 62.300 0.011 0.000 0.972 84 V CB 1.907 33.751 31.823 0.035 0.000 1.065 84 V HN 0.667 nan 8.190 nan 0.000 0.431 85 I N 6.064 126.641 120.570 0.011 0.000 2.587 85 I HA 0.328 4.498 4.170 0.000 0.000 0.284 85 I C 0.332 176.478 176.117 0.048 0.000 1.134 85 I CA 0.883 62.196 61.300 0.021 0.000 1.410 85 I CB 0.353 38.360 38.000 0.011 0.000 1.392 85 I HN 0.785 nan 8.210 nan 0.000 0.545 86 E N 5.458 125.697 120.200 0.066 0.000 2.352 86 E HA 0.464 4.814 4.350 0.000 0.000 0.280 86 E C -1.473 175.199 176.600 0.120 0.000 0.930 86 E CA -1.246 55.216 56.400 0.102 0.000 0.765 86 E CB 1.261 31.049 29.700 0.147 0.000 1.219 86 E HN 0.279 nan 8.360 nan 0.000 0.434 87 K N 1.571 122.047 120.400 0.127 0.000 2.350 87 K HA 0.308 4.628 4.320 0.000 0.000 0.279 87 K C -1.158 175.572 176.600 0.217 0.000 1.027 87 K CA -0.227 56.142 56.287 0.138 0.000 0.969 87 K CB 0.525 33.083 32.500 0.097 0.000 0.954 87 K HN 0.434 nan 8.250 nan 0.000 0.474 88 F N 4.807 124.785 119.950 0.046 0.000 2.536 88 F HA 0.405 4.932 4.527 0.000 0.000 0.322 88 F C -2.238 173.585 175.800 0.039 0.000 1.144 88 F CA -2.271 55.757 58.000 0.046 0.000 0.924 88 F CB 0.961 39.977 39.000 0.026 0.000 1.181 88 F HN 0.432 nan 8.300 nan 0.000 0.438 89 P HA 0.799 nan 4.420 nan 0.000 0.282 89 P C -1.827 175.468 177.300 -0.008 0.000 1.259 89 P CA -0.568 62.258 63.100 -0.456 0.000 0.826 89 P CB 1.834 33.178 31.700 -0.594 0.000 1.064 90 A N 1.465 124.377 122.820 0.154 0.000 2.605 90 A HA 0.648 4.968 4.320 0.000 0.000 0.294 90 A C -3.071 174.564 177.584 0.085 0.000 1.062 90 A CA -1.258 50.858 52.037 0.131 0.000 0.682 90 A CB 0.731 19.791 19.000 0.100 0.000 1.278 90 A HN 0.367 nan 8.150 nan 0.000 0.410 91 P HA 0.423 nan 4.420 nan 0.000 0.271 91 P C -0.758 176.572 177.300 0.050 0.000 1.218 91 P CA -0.148 62.746 63.100 -0.343 0.000 0.780 91 P CB 1.089 32.498 31.700 -0.484 0.000 0.901 92 V N 2.493 122.506 119.914 0.165 0.000 2.925 92 V HA 0.361 4.481 4.120 0.000 0.000 0.311 92 V C -1.349 174.930 176.094 0.309 0.000 1.104 92 V CA -0.672 61.775 62.300 0.244 0.000 0.954 92 V CB 1.960 33.936 31.823 0.255 0.000 1.022 92 V HN 0.613 nan 8.190 nan 0.000 0.427 93 H N 6.076 125.253 119.070 0.178 0.000 2.511 93 H HA 0.570 5.126 4.556 0.000 0.000 0.328 93 H C -1.267 174.039 175.328 -0.036 0.000 1.044 93 H CA -0.461 55.666 56.048 0.131 0.000 1.212 93 H CB 1.560 31.505 29.762 0.305 0.000 1.428 93 H HN 0.586 nan 8.280 nan 0.000 0.483 94 I N 4.688 124.850 120.570 -0.680 0.000 2.441 94 I HA 0.205 4.375 4.170 0.000 0.000 0.295 94 I C -0.450 175.259 176.117 -0.679 0.000 0.994 94 I CA -0.479 60.422 61.300 -0.665 0.000 1.144 94 I CB 1.601 39.126 38.000 -0.793 0.000 1.314 94 I HN 0.503 nan 8.210 nan 0.000 0.445 95 c N 5.398 123.845 118.600 -0.255 0.000 2.482 95 c HA 0.658 5.228 4.570 0.000 0.000 0.317 95 c C -0.381 173.704 174.090 -0.009 0.000 1.197 95 c CA -0.695 55.573 56.329 -0.101 0.000 1.432 95 c CB 1.640 44.135 42.510 -0.026 0.000 2.062 95 c HN 0.538 nan 8.230 nan 0.000 0.471 96 V N 4.198 124.072 119.914 -0.068 0.000 2.588 96 V HA 0.836 4.956 4.120 0.000 0.000 0.304 96 V C -0.268 175.708 176.094 -0.197 0.000 1.042 96 V CA 0.126 62.271 62.300 -0.258 0.000 0.877 96 V CB 2.159 33.752 31.823 -0.383 0.000 0.996 96 V HN 0.984 nan 8.190 nan 0.000 0.425 97 S N 6.377 121.921 115.700 -0.259 0.000 2.502 97 S HA 0.700 5.170 4.470 0.000 0.000 0.304 97 S C -1.470 172.922 174.600 -0.347 0.000 1.097 97 S CA -0.572 57.444 58.200 -0.307 0.000 1.045 97 S CB 1.388 64.487 63.200 -0.169 0.000 1.019 97 S HN 0.875 nan 8.310 nan 0.000 0.481 98 W N 2.875 123.667 121.300 -0.848 0.000 2.819 98 W HA 0.639 5.299 4.660 0.000 0.000 0.337 98 W C -1.090 175.198 176.519 -0.385 0.000 1.077 98 W CA -0.554 56.422 57.345 -0.615 0.000 1.226 98 W CB 1.596 30.648 29.460 -0.679 0.000 1.419 98 W HN 0.849 nan 8.180 nan 0.000 0.502 99 E N 3.954 123.476 120.200 -1.129 0.000 2.343 99 E HA 0.174 4.524 4.350 0.000 0.000 0.260 99 E C -0.152 175.688 176.600 -1.267 0.000 0.908 99 E CA -0.104 55.753 56.400 -0.905 0.000 0.814 99 E CB 2.117 31.518 29.700 -0.499 0.000 1.302 99 E HN 0.411 nan 8.360 nan 0.000 0.408 100 S N 2.754 117.687 115.700 -1.278 0.000 2.383 100 S HA -0.175 4.295 4.470 0.000 0.000 0.229 100 S C 1.572 175.886 174.600 -0.477 0.000 1.030 100 S CA 2.278 59.865 58.200 -1.021 0.000 1.002 100 S CB -0.061 62.740 63.200 -0.665 0.000 0.829 100 S HN 0.631 nan 8.310 nan 0.000 0.467 101 S N 1.360 116.836 115.700 -0.373 0.000 2.370 101 S HA -0.126 4.344 4.470 0.000 0.000 0.226 101 S C 2.123 176.624 174.600 -0.164 0.000 1.033 101 S CA 1.644 59.722 58.200 -0.203 0.000 1.011 101 S CB -0.772 62.329 63.200 -0.165 0.000 0.852 101 S HN 0.790 nan 8.310 nan 0.000 0.457 102 S N -0.073 115.496 115.700 -0.219 0.000 2.497 102 S HA 0.509 4.979 4.470 0.000 0.000 0.218 102 S C 1.705 176.222 174.600 -0.138 0.000 1.023 102 S CA 0.574 58.683 58.200 -0.151 0.000 0.913 102 S CB -0.009 63.104 63.200 -0.144 0.000 0.800 102 S HN 1.215 nan 8.310 nan 0.000 0.505 103 G N 1.385 110.034 108.800 -0.251 0.000 2.199 103 G HA2 -0.192 3.768 3.960 0.000 0.000 0.254 103 G HA3 -0.192 3.768 3.960 0.000 0.000 0.254 103 G C 0.022 174.883 174.900 -0.066 0.000 0.982 103 G CA 0.040 45.075 45.100 -0.109 0.000 0.632 103 G HN 0.481 nan 8.290 nan 0.000 0.529 104 I N 2.207 122.674 120.570 -0.171 0.000 2.581 104 I HA 0.441 4.611 4.170 0.000 0.000 0.285 104 I C 1.134 177.220 176.117 -0.053 0.000 1.129 104 I CA 0.062 61.313 61.300 -0.081 0.000 1.397 104 I CB 0.080 38.021 38.000 -0.098 0.000 1.399 104 I HN 0.431 nan 8.210 nan 0.000 0.537 105 A N 7.172 130.040 122.820 0.081 0.000 2.309 105 A HA 0.490 4.810 4.320 0.000 0.000 0.298 105 A C 0.155 177.718 177.584 -0.036 0.000 1.165 105 A CA -0.509 51.563 52.037 0.058 0.000 0.821 105 A CB 0.605 19.660 19.000 0.091 0.000 1.102 105 A HN 0.744 nan 8.150 nan 0.000 0.500 106 E N 1.498 121.634 120.200 -0.108 0.000 2.235 106 E HA 0.356 4.706 4.350 0.000 0.000 0.252 106 E C -1.822 174.746 176.600 -0.052 0.000 0.886 106 E CA -0.160 56.222 56.400 -0.030 0.000 0.767 106 E CB 1.125 30.889 29.700 0.108 0.000 1.205 106 E HN 0.551 nan 8.360 nan 0.000 0.421 107 F N 2.400 122.316 119.950 -0.056 0.000 2.405 107 F HA 0.334 4.861 4.527 0.000 0.000 0.355 107 F C -0.552 175.124 175.800 -0.208 0.000 1.121 107 F CA -0.362 57.594 58.000 -0.074 0.000 1.112 107 F CB 0.641 39.576 39.000 -0.108 0.000 1.126 107 F HN 0.365 nan 8.300 nan 0.000 0.481 108 W N 6.350 127.670 121.300 0.033 0.000 2.411 108 W HA 0.564 5.224 4.660 0.000 0.000 0.317 108 W C -1.009 175.441 176.519 -0.115 0.000 1.030 108 W CA -0.616 56.698 57.345 -0.053 0.000 1.239 108 W CB 0.976 30.393 29.460 -0.072 0.000 1.304 108 W HN 0.071 nan 8.180 nan 0.000 0.437 109 I N 4.695 125.270 120.570 0.009 0.000 2.378 109 I HA 0.128 4.298 4.170 0.000 0.000 0.291 109 I C 0.428 176.532 176.117 -0.022 0.000 0.992 109 I CA -0.854 60.402 61.300 -0.074 0.000 1.154 109 I CB 1.363 39.252 38.000 -0.186 0.000 1.315 109 I HN 0.542 nan 8.210 nan 0.000 0.448 110 N N 4.864 123.583 118.700 0.033 0.000 2.701 110 N HA -0.224 4.516 4.740 0.000 0.000 0.250 110 N C 1.022 176.164 175.510 -0.614 0.000 1.046 110 N CA 1.249 54.239 53.050 -0.100 0.000 0.733 110 N CB -0.803 37.703 38.487 0.033 0.000 0.973 110 N HN 1.121 nan 8.380 nan 0.000 0.541 111 G N -1.778 106.798 108.800 -0.374 0.000 2.182 111 G HA2 -0.284 3.676 3.960 0.000 0.000 0.248 111 G HA3 -0.284 3.676 3.960 0.000 0.000 0.248 111 G C -0.025 174.901 174.900 0.043 0.000 1.042 111 G CA 0.638 45.572 45.100 -0.276 0.000 0.775 111 G HN 0.497 nan 8.290 nan 0.000 0.501 112 T N 2.105 116.702 114.554 0.072 0.000 2.841 112 T HA 0.604 4.955 4.350 0.000 0.000 0.285 112 T C -2.609 171.900 174.700 -0.318 0.000 0.991 112 T CA -0.964 61.102 62.100 -0.057 0.000 0.966 112 T CB 3.080 71.891 68.868 -0.094 0.000 0.962 112 T HN 0.102 nan 8.240 nan 0.000 0.438 113 P HA 0.231 nan 4.420 nan 0.000 0.276 113 P C -0.302 176.656 177.300 -0.569 0.000 1.243 113 P CA -0.344 62.041 63.100 -1.191 0.000 0.768 113 P CB 0.741 31.742 31.700 -1.166 0.000 0.856 114 L N 2.983 123.930 121.223 -0.461 0.000 2.567 114 L HA 0.333 4.673 4.340 0.000 0.000 0.238 114 L C 0.680 177.434 176.870 -0.193 0.000 1.168 114 L CA -1.233 53.470 54.840 -0.229 0.000 0.817 114 L CB 0.478 42.469 42.059 -0.113 0.000 1.409 114 L HN 0.115 nan 8.230 nan 0.000 0.502 115 V N 0.827 120.679 119.914 -0.103 0.000 2.521 115 V HA 0.060 4.180 4.120 0.000 0.000 0.286 115 V C 0.426 176.499 176.094 -0.035 0.000 1.034 115 V CA -0.484 61.772 62.300 -0.073 0.000 1.045 115 V CB 0.349 32.145 31.823 -0.046 0.000 0.974 115 V HN 0.574 nan 8.190 nan 0.000 0.480 116 K N 4.574 124.947 120.400 -0.046 0.000 2.412 116 K HA 0.242 4.562 4.320 0.000 0.000 0.281 116 K C 0.008 176.617 176.600 0.015 0.000 1.027 116 K CA -0.191 56.085 56.287 -0.018 0.000 0.989 116 K CB 0.468 32.949 32.500 -0.033 0.000 0.935 116 K HN 0.519 nan 8.250 nan 0.000 0.475 117 K N 0.688 121.117 120.400 0.047 0.000 2.312 117 K HA 0.618 4.938 4.320 0.000 0.000 0.236 117 K C -0.060 176.582 176.600 0.070 0.000 1.079 117 K CA -0.970 55.354 56.287 0.062 0.000 0.900 117 K CB 1.902 34.458 32.500 0.093 0.000 1.297 117 K HN 0.761 nan 8.250 nan 0.000 0.498 118 G N 0.486 109.337 108.800 0.086 0.000 2.746 118 G HA2 0.664 4.624 3.960 0.000 0.000 0.297 118 G HA3 0.664 4.624 3.960 0.000 0.000 0.297 118 G C -1.440 173.548 174.900 0.147 0.000 1.426 118 G CA -0.739 44.429 45.100 0.112 0.000 0.989 118 G HN 0.527 nan 8.290 nan 0.000 0.520 119 L N -1.195 120.167 121.223 0.231 0.000 2.643 119 L HA 0.763 5.103 4.340 0.000 0.000 0.256 119 L C -0.165 176.890 176.870 0.307 0.000 0.931 119 L CA -1.328 53.648 54.840 0.228 0.000 0.895 119 L CB 1.866 44.033 42.059 0.179 0.000 1.430 119 L HN 0.688 nan 8.230 nan 0.000 0.419 120 R N 1.332 121.930 120.500 0.163 0.000 3.084 120 R HA -0.163 4.177 4.340 0.000 0.000 0.258 120 R C -0.349 176.142 176.300 0.319 0.000 0.914 120 R CA 0.758 56.931 56.100 0.121 0.000 0.646 120 R CB -1.022 29.238 30.300 -0.066 0.000 1.330 120 R HN 0.916 nan 8.270 nan 0.000 0.465 121 Q N 0.455 120.366 119.800 0.184 0.000 2.271 121 Q HA 0.243 4.583 4.340 0.000 0.000 0.273 121 Q C 1.097 177.190 176.000 0.153 0.000 1.051 121 Q CA 1.311 57.188 55.803 0.124 0.000 0.901 121 Q CB 0.607 29.389 28.738 0.073 0.000 1.174 121 Q HN 0.576 nan 8.270 nan 0.000 0.385 122 G N 3.568 112.440 108.800 0.119 0.000 2.225 122 G HA2 -0.322 3.638 3.960 0.000 0.000 0.264 122 G HA3 -0.322 3.638 3.960 0.000 0.000 0.264 122 G C -0.952 174.138 174.900 0.316 0.000 1.060 122 G CA 0.448 45.642 45.100 0.156 0.000 0.833 122 G HN 0.668 nan 8.290 nan 0.000 0.498 123 Y N -0.539 119.894 120.300 0.221 0.000 2.446 123 Y HA 0.742 5.292 4.550 0.000 0.000 0.345 123 Y C -0.922 175.212 175.900 0.391 0.000 0.984 123 Y CA -2.306 55.998 58.100 0.341 0.000 1.058 123 Y CB 1.221 39.836 38.460 0.258 0.000 1.220 123 Y HN 0.041 nan 8.280 nan 0.000 0.455 124 F N 5.826 125.377 119.950 -0.665 0.000 2.427 124 F HA 0.438 4.965 4.527 0.000 0.000 0.346 124 F C -0.017 175.316 175.800 -0.779 0.000 1.120 124 F CA -1.061 56.683 58.000 -0.428 0.000 1.033 124 F CB 1.394 40.264 39.000 -0.217 0.000 1.126 124 F HN 0.454 nan 8.300 nan 0.000 0.462 125 V N 1.741 121.568 119.914 -0.145 0.000 2.715 125 V HA 0.298 4.418 4.120 0.000 0.000 0.299 125 V C 0.405 176.553 176.094 0.090 0.000 1.054 125 V CA -0.712 61.582 62.300 -0.010 0.000 1.077 125 V CB 0.760 32.589 31.823 0.009 0.000 0.972 125 V HN 0.660 nan 8.190 nan 0.000 0.484 126 E N 2.849 123.141 120.200 0.153 0.000 2.398 126 E HA 0.440 4.790 4.350 0.000 0.000 0.263 126 E C 0.411 177.135 176.600 0.207 0.000 1.046 126 E CA 0.432 56.922 56.400 0.151 0.000 0.908 126 E CB 1.604 31.382 29.700 0.129 0.000 0.963 126 E HN 1.069 nan 8.360 nan 0.000 0.431 127 A N 2.424 125.329 122.820 0.142 0.000 2.259 127 A HA 0.174 4.494 4.320 0.000 0.000 0.278 127 A C 0.155 177.795 177.584 0.092 0.000 1.107 127 A CA -0.212 51.909 52.037 0.140 0.000 0.828 127 A CB 0.367 19.429 19.000 0.105 0.000 1.111 127 A HN 0.769 nan 8.150 nan 0.000 0.498 128 Q N -1.160 118.687 119.800 0.078 0.000 2.453 128 Q HA -0.132 4.208 4.340 0.000 0.000 0.350 128 Q C -2.318 173.721 176.000 0.064 0.000 1.447 128 Q CA 0.494 56.331 55.803 0.057 0.000 0.968 128 Q CB -1.126 27.646 28.738 0.057 0.000 1.175 128 Q HN 0.674 nan 8.270 nan 0.000 0.354 129 P HA 0.402 nan 4.420 nan 0.000 0.304 129 P C -1.114 176.055 177.300 -0.218 0.000 1.310 129 P CA -0.639 62.348 63.100 -0.189 0.000 0.796 129 P CB 1.047 32.173 31.700 -0.957 0.000 1.297 130 K N 0.151 120.343 120.400 -0.347 0.000 2.358 130 K HA 0.540 4.860 4.320 0.000 0.000 0.260 130 K C -0.912 175.482 176.600 -0.344 0.000 0.956 130 K CA -0.421 55.633 56.287 -0.389 0.000 0.834 130 K CB 0.068 32.229 32.500 -0.566 0.000 1.102 130 K HN 0.275 nan 8.250 nan 0.000 0.431 131 I N 5.160 125.565 120.570 -0.275 0.000 2.321 131 I HA 0.266 4.436 4.170 0.000 0.000 0.291 131 I C -0.506 175.473 176.117 -0.229 0.000 0.998 131 I CA -0.773 60.351 61.300 -0.294 0.000 1.227 131 I CB 1.484 39.364 38.000 -0.201 0.000 1.368 131 I HN 0.309 nan 8.210 nan 0.000 0.466 132 V N 5.124 124.874 119.914 -0.274 0.000 2.715 132 V HA 0.705 4.825 4.120 0.000 0.000 0.310 132 V C -0.845 175.094 176.094 -0.258 0.000 1.054 132 V CA -0.769 61.413 62.300 -0.196 0.000 0.928 132 V CB 1.965 33.686 31.823 -0.170 0.000 1.007 132 V HN 0.467 nan 8.190 nan 0.000 0.437 133 L N 3.319 124.428 121.223 -0.189 0.000 2.322 133 L HA 0.953 5.293 4.340 0.000 0.000 0.269 133 L C 1.231 177.848 176.870 -0.421 0.000 1.012 133 L CA 1.275 55.957 54.840 -0.264 0.000 0.815 133 L CB 1.462 43.465 42.059 -0.093 0.000 1.295 133 L HN 1.238 nan 8.230 nan 0.000 0.438 134 G N 0.596 108.953 108.800 -0.738 0.000 2.284 134 G HA2 -0.189 3.771 3.960 0.000 0.000 0.261 134 G HA3 -0.189 3.771 3.960 0.000 0.000 0.261 134 G C 0.271 174.942 174.900 -0.382 0.000 0.997 134 G CA 0.225 44.810 45.100 -0.859 0.000 0.621 134 G HN 0.491 nan 8.290 nan 0.000 0.534 135 Q N -0.430 119.156 119.800 -0.356 0.000 2.495 135 Q HA 0.584 4.924 4.340 0.000 0.000 0.287 135 Q C -1.172 174.723 176.000 -0.176 0.000 1.078 135 Q CA -0.821 54.778 55.803 -0.339 0.000 0.793 135 Q CB 1.792 30.019 28.738 -0.852 0.000 1.459 135 Q HN 0.272 nan 8.270 nan 0.000 0.422 136 E N 1.520 121.715 120.200 -0.007 0.000 2.175 136 E HA 0.223 4.573 4.350 0.000 0.000 0.278 136 E C -1.041 175.668 176.600 0.181 0.000 0.969 136 E CA -0.381 56.066 56.400 0.078 0.000 0.796 136 E CB 1.193 30.960 29.700 0.111 0.000 1.104 136 E HN 0.401 nan 8.360 nan 0.000 0.395 137 Q N 2.712 122.573 119.800 0.101 0.000 2.279 137 Q HA 0.131 4.471 4.340 0.000 0.000 0.256 137 Q C -0.430 175.563 176.000 -0.011 0.000 0.937 137 Q CA -0.053 55.795 55.803 0.076 0.000 0.933 137 Q CB 1.062 29.812 28.738 0.020 0.000 1.189 137 Q HN 0.416 nan 8.270 nan 0.000 0.417 138 D N 0.001 120.370 120.400 -0.051 0.000 2.417 138 D HA 0.012 4.652 4.640 0.000 0.000 0.207 138 D C 0.170 176.431 176.300 -0.064 0.000 1.075 138 D CA 0.278 54.240 54.000 -0.064 0.000 0.851 138 D CB 0.798 41.558 40.800 -0.067 0.000 0.976 138 D HN 0.483 nan 8.370 nan 0.000 0.505 139 S N -1.491 114.160 115.700 -0.083 0.000 2.900 139 S HA 0.275 4.745 4.470 0.000 0.000 0.320 139 S C -0.794 173.813 174.600 0.011 0.000 1.130 139 S CA -0.790 57.384 58.200 -0.043 0.000 0.863 139 S CB 0.378 63.531 63.200 -0.078 0.000 1.295 139 S HN -0.012 nan 8.310 nan 0.000 0.596 140 Y N 1.414 121.653 120.300 -0.102 0.000 2.570 140 Y HA 0.494 5.044 4.550 0.000 0.000 0.336 140 Y C 1.263 177.104 175.900 -0.098 0.000 1.284 140 Y CA 0.341 58.387 58.100 -0.091 0.000 1.761 140 Y CB -0.580 37.837 38.460 -0.072 0.000 1.724 140 Y HN 1.184 nan 8.280 nan 0.000 0.455 141 G N 1.622 110.256 108.800 -0.276 0.000 2.278 141 G HA2 -0.167 3.793 3.960 0.000 0.000 0.210 141 G HA3 -0.167 3.793 3.960 0.000 0.000 0.210 141 G C 0.476 175.241 174.900 -0.224 0.000 1.000 141 G CA -0.172 44.765 45.100 -0.272 0.000 0.635 141 G HN 1.083 nan 8.290 nan 0.000 0.495 142 G N -1.086 107.476 108.800 -0.398 0.000 3.247 142 G HA2 0.615 4.575 3.960 0.000 0.000 0.199 142 G HA3 0.615 4.575 3.960 0.000 0.000 0.199 142 G C -0.037 174.273 174.900 -0.983 0.000 1.172 142 G CA 0.342 44.887 45.100 -0.926 0.000 0.844 142 G HN 0.982 nan 8.290 nan 0.000 0.619 143 K N -0.303 119.580 120.400 -0.861 0.000 4.361 143 K HA -0.150 4.170 4.320 0.000 0.000 0.294 143 K C -0.949 175.426 176.600 -0.374 0.000 0.970 143 K CA -0.107 55.892 56.287 -0.479 0.000 0.913 143 K CB -1.182 31.168 32.500 -0.250 0.000 1.583 143 K HN 0.215 nan 8.250 nan 0.000 0.438 144 F N 0.417 120.326 119.950 -0.068 0.000 2.380 144 F HA 0.446 4.973 4.527 0.000 0.000 0.321 144 F C 0.993 176.775 175.800 -0.029 0.000 1.103 144 F CA -0.911 57.051 58.000 -0.064 0.000 1.067 144 F CB 0.704 39.655 39.000 -0.082 0.000 1.265 144 F HN 0.062 nan 8.300 nan 0.000 0.517 145 D N 0.077 120.603 120.400 0.211 0.000 2.649 145 D HA 0.270 4.910 4.640 0.000 0.000 0.249 145 D C 0.772 177.134 176.300 0.104 0.000 1.112 145 D CA -0.475 53.598 54.000 0.122 0.000 0.850 145 D CB 1.925 42.782 40.800 0.095 0.000 1.399 145 D HN 0.492 nan 8.370 nan 0.000 0.503 146 R N 1.186 121.736 120.500 0.082 0.000 2.092 146 R HA -0.080 4.260 4.340 0.000 0.000 0.231 146 R C 1.399 177.731 176.300 0.054 0.000 1.119 146 R CA 1.292 57.428 56.100 0.061 0.000 0.970 146 R CB 0.093 30.424 30.300 0.052 0.000 0.864 146 R HN 0.404 nan 8.270 nan 0.000 0.440 147 S N -0.600 115.136 115.700 0.061 0.000 2.786 147 S HA 0.007 4.477 4.470 0.000 0.000 0.223 147 S C 1.047 175.704 174.600 0.095 0.000 0.956 147 S CA 0.210 58.448 58.200 0.064 0.000 0.961 147 S CB 0.476 63.710 63.200 0.057 0.000 0.784 147 S HN 0.386 nan 8.310 nan 0.000 0.519 148 Q N 0.847 120.713 119.800 0.110 0.000 2.089 148 Q HA 0.174 4.514 4.340 0.000 0.000 0.227 148 Q C -0.189 175.897 176.000 0.144 0.000 0.774 148 Q CA -0.095 55.807 55.803 0.165 0.000 0.960 148 Q CB 1.132 29.993 28.738 0.205 0.000 1.179 148 Q HN 0.675 nan 8.270 nan 0.000 0.460 149 S N 0.138 115.881 115.700 0.072 0.000 2.560 149 S HA 0.128 4.598 4.470 0.000 0.000 0.284 149 S C -0.314 174.282 174.600 -0.007 0.000 1.327 149 S CA -0.516 57.691 58.200 0.011 0.000 1.055 149 S CB 0.394 63.583 63.200 -0.018 0.000 0.868 149 S HN 0.239 nan 8.310 nan 0.000 0.506 150 F N 3.871 123.685 119.950 -0.227 0.000 2.410 150 F HA 0.540 5.067 4.527 0.000 0.000 0.348 150 F C -0.086 175.513 175.800 -0.334 0.000 1.106 150 F CA -0.761 57.016 58.000 -0.372 0.000 1.163 150 F CB 1.096 39.840 39.000 -0.427 0.000 1.129 150 F HN 0.650 nan 8.300 nan 0.000 0.516 151 V N 5.721 125.026 119.914 -1.016 0.000 2.487 151 V HA 1.032 5.152 4.120 0.000 0.000 0.298 151 V C -0.380 175.112 176.094 -1.005 0.000 1.028 151 V CA 0.497 62.396 62.300 -0.668 0.000 0.860 151 V CB 0.779 32.395 31.823 -0.344 0.000 0.991 151 V HN 1.377 nan 8.190 nan 0.000 0.427 152 G N 4.610 113.165 108.800 -0.409 0.000 2.347 152 G HA2 0.193 4.153 3.960 0.000 0.000 0.224 152 G HA3 0.193 4.153 3.960 0.000 0.000 0.224 152 G C -1.200 173.904 174.900 0.340 0.000 1.318 152 G CA -0.300 44.684 45.100 -0.193 0.000 1.016 152 G HN 0.898 nan 8.290 nan 0.000 0.469 153 E N -0.011 120.453 120.200 0.439 0.000 2.185 153 E HA 0.589 4.939 4.350 0.000 0.000 0.261 153 E C -0.911 176.090 176.600 0.668 0.000 0.879 153 E CA -0.417 56.318 56.400 0.558 0.000 0.756 153 E CB 2.229 32.280 29.700 0.585 0.000 1.152 153 E HN 0.415 nan 8.360 nan 0.000 0.416 154 I N 1.935 122.865 120.570 0.600 0.000 2.474 154 I HA 0.647 4.817 4.170 0.000 0.000 0.294 154 I C 0.430 176.693 176.117 0.244 0.000 1.005 154 I CA -0.529 61.020 61.300 0.416 0.000 1.113 154 I CB 2.054 40.197 38.000 0.238 0.000 1.289 154 I HN 0.564 nan 8.210 nan 0.000 0.436 155 G N 1.935 110.722 108.800 -0.022 0.000 2.645 155 G HA2 0.417 4.377 3.960 0.000 0.000 0.292 155 G HA3 0.417 4.377 3.960 0.000 0.000 0.292 155 G C -1.218 173.097 174.900 -0.974 0.000 1.415 155 G CA -0.540 44.148 45.100 -0.688 0.000 0.785 155 G HN 0.512 nan 8.290 nan 0.000 0.483 156 D N -0.769 118.601 120.400 -1.716 0.000 2.701 156 D HA -0.141 4.499 4.640 0.000 0.000 0.235 156 D C 0.337 176.308 176.300 -0.548 0.000 1.155 156 D CA 0.528 53.974 54.000 -0.922 0.000 0.649 156 D CB -0.561 40.158 40.800 -0.135 0.000 1.050 156 D HN 0.317 nan 8.370 nan 0.000 0.425 157 L N 0.943 121.658 121.223 -0.848 0.000 2.315 157 L HA 0.327 4.667 4.340 0.000 0.000 0.283 157 L C -0.599 176.079 176.870 -0.321 0.000 1.089 157 L CA 0.071 54.787 54.840 -0.206 0.000 0.833 157 L CB -0.320 41.753 42.059 0.024 0.000 1.170 157 L HN 0.028 nan 8.230 nan 0.000 0.442 158 Y N 5.138 125.443 120.300 0.009 0.000 2.545 158 Y HA 0.607 5.157 4.550 0.000 0.000 0.348 158 Y C 0.107 175.718 175.900 -0.481 0.000 1.002 158 Y CA -0.780 57.123 58.100 -0.328 0.000 1.039 158 Y CB 2.203 40.283 38.460 -0.632 0.000 1.271 158 Y HN 0.500 nan 8.280 nan 0.000 0.467 159 M N 3.121 122.436 119.600 -0.474 0.000 2.206 159 M HA 0.278 4.758 4.480 0.000 0.000 0.272 159 M C -2.130 174.062 176.300 -0.181 0.000 1.012 159 M CA -0.327 54.857 55.300 -0.194 0.000 0.986 159 M CB 1.512 34.112 32.600 -0.001 0.000 1.740 159 M HN 0.700 nan 8.290 nan 0.000 0.472 160 W N 2.832 124.242 121.300 0.182 0.000 2.516 160 W HA 0.277 4.937 4.660 0.000 0.000 0.343 160 W C 0.723 177.339 176.519 0.162 0.000 1.094 160 W CA -0.389 57.044 57.345 0.146 0.000 1.250 160 W CB 1.010 30.525 29.460 0.091 0.000 1.308 160 W HN 0.658 nan 8.180 nan 0.000 0.588 161 D N -0.425 120.186 120.400 0.351 0.000 2.340 161 D HA -0.059 4.581 4.640 0.000 0.000 0.220 161 D C 0.471 176.897 176.300 0.210 0.000 1.039 161 D CA 0.210 54.367 54.000 0.261 0.000 0.866 161 D CB 0.027 40.943 40.800 0.193 0.000 0.913 161 D HN 0.120 nan 8.370 nan 0.000 0.523 162 S N -1.118 114.703 115.700 0.202 0.000 2.671 162 S HA 0.581 5.051 4.470 0.000 0.000 0.299 162 S C -0.381 174.227 174.600 0.013 0.000 1.116 162 S CA -0.948 57.299 58.200 0.078 0.000 0.912 162 S CB 1.918 65.141 63.200 0.040 0.000 1.130 162 S HN -0.094 nan 8.310 nan 0.000 0.501 163 V N 2.326 122.196 119.914 -0.073 0.000 2.372 163 V HA 0.274 4.394 4.120 0.000 0.000 0.261 163 V C -0.297 175.687 176.094 -0.184 0.000 1.055 163 V CA -0.543 61.674 62.300 -0.138 0.000 0.930 163 V CB 0.142 31.869 31.823 -0.160 0.000 1.031 163 V HN 0.708 nan 8.190 nan 0.000 0.479 164 L N 10.068 131.133 121.223 -0.262 0.000 2.410 164 L HA 0.404 4.744 4.340 0.000 0.000 0.273 164 L C -1.615 175.047 176.870 -0.346 0.000 1.152 164 L CA -1.083 53.526 54.840 -0.385 0.000 0.855 164 L CB 0.673 42.361 42.059 -0.618 0.000 1.129 164 L HN 0.454 nan 8.230 nan 0.000 0.463 165 P HA 0.338 nan 4.420 nan 0.000 0.278 165 P C -2.414 174.647 177.300 -0.399 0.000 1.258 165 P CA -1.697 61.236 63.100 -0.278 0.000 0.811 165 P CB 0.352 31.933 31.700 -0.197 0.000 1.063 166 P HA -0.248 nan 4.420 nan 0.000 0.214 166 P C 1.261 178.306 177.300 -0.424 0.000 1.169 166 P CA 1.904 64.662 63.100 -0.571 0.000 0.908 166 P CB -0.183 31.355 31.700 -0.270 0.000 0.791 167 E N -0.666 119.379 120.200 -0.259 0.000 2.114 167 E HA -0.223 4.127 4.350 0.000 0.000 0.199 167 E C 1.787 178.255 176.600 -0.220 0.000 1.008 167 E CA 1.466 57.750 56.400 -0.192 0.000 0.810 167 E CB -1.222 28.395 29.700 -0.138 0.000 0.739 167 E HN 0.299 nan 8.360 nan 0.000 0.456 168 N N 0.237 118.770 118.700 -0.278 0.000 2.244 168 N HA -0.071 4.669 4.740 0.000 0.000 0.183 168 N C 1.590 176.883 175.510 -0.361 0.000 1.016 168 N CA 0.798 53.658 53.050 -0.315 0.000 0.866 168 N CB -0.054 38.201 38.487 -0.387 0.000 0.980 168 N HN 0.163 nan 8.380 nan 0.000 0.430 169 I N 1.274 121.573 120.570 -0.451 0.000 2.142 169 I HA -0.181 3.989 4.170 0.000 0.000 0.240 169 I C 2.264 178.252 176.117 -0.214 0.000 1.078 169 I CA 0.810 61.850 61.300 -0.434 0.000 1.343 169 I CB -1.181 36.306 38.000 -0.855 0.000 1.046 169 I HN 0.106 nan 8.210 nan 0.000 0.405 170 L N 0.001 121.089 121.223 -0.226 0.000 2.191 170 L HA -0.201 4.139 4.340 0.000 0.000 0.212 170 L C 2.675 179.540 176.870 -0.009 0.000 1.103 170 L CA 0.950 55.757 54.840 -0.055 0.000 0.769 170 L CB -0.389 41.633 42.059 -0.062 0.000 0.908 170 L HN 0.218 nan 8.230 nan 0.000 0.438 171 S N -0.594 115.054 115.700 -0.087 0.000 2.368 171 S HA -0.113 4.357 4.470 0.000 0.000 0.224 171 S C 2.115 176.667 174.600 -0.079 0.000 1.029 171 S CA 1.149 59.298 58.200 -0.084 0.000 0.988 171 S CB -0.020 63.115 63.200 -0.110 0.000 0.838 171 S HN 0.511 nan 8.310 nan 0.000 0.462 172 A N 0.089 122.871 122.820 -0.064 0.000 1.898 172 A HA -0.088 4.232 4.320 0.000 0.000 0.216 172 A C 1.953 179.459 177.584 -0.130 0.000 1.181 172 A CA 1.583 53.618 52.037 -0.002 0.000 0.620 172 A CB -0.963 18.135 19.000 0.164 0.000 0.819 172 A HN 0.676 nan 8.150 nan 0.000 0.442 173 Y N 0.260 120.320 120.300 -0.400 0.000 2.242 173 Y HA -0.189 4.361 4.550 0.000 0.000 0.291 173 Y C 2.356 178.052 175.900 -0.339 0.000 1.137 173 Y CA 2.222 59.887 58.100 -0.724 0.000 1.181 173 Y CB -0.400 37.805 38.460 -0.425 0.000 0.989 173 Y HN 0.395 nan 8.280 nan 0.000 0.527 174 Q N -0.450 119.189 119.800 -0.268 0.000 2.291 174 Q HA 0.026 4.366 4.340 0.000 0.000 0.205 174 Q C 1.443 177.290 176.000 -0.255 0.000 0.970 174 Q CA 1.301 56.937 55.803 -0.279 0.000 0.876 174 Q CB -0.099 28.582 28.738 -0.095 0.000 0.935 174 Q HN 0.796 nan 8.270 nan 0.000 0.455 175 G N -0.231 108.445 108.800 -0.207 0.000 2.205 175 G HA2 -0.181 3.779 3.960 0.000 0.000 0.180 175 G HA3 -0.181 3.779 3.960 0.000 0.000 0.180 175 G C 0.255 175.107 174.900 -0.079 0.000 1.004 175 G CA 0.150 45.165 45.100 -0.142 0.000 0.670 175 G HN 0.312 nan 8.290 nan 0.000 0.496 176 T N 0.829 115.335 114.554 -0.080 0.000 3.390 176 T HA 0.631 4.981 4.350 0.000 0.000 0.351 176 T C -2.461 172.196 174.700 -0.072 0.000 1.759 176 T CA -1.451 60.613 62.100 -0.059 0.000 1.561 176 T CB 2.371 71.210 68.868 -0.049 0.000 1.011 176 T HN 0.262 nan 8.240 nan 0.000 0.689 177 P HA 0.374 nan 4.420 nan 0.000 0.277 177 P C -0.131 177.143 177.300 -0.043 0.000 1.240 177 P CA -0.768 62.267 63.100 -0.109 0.000 0.798 177 P CB 0.979 32.497 31.700 -0.303 0.000 0.979 178 L N 4.529 125.780 121.223 0.046 0.000 2.461 178 L HA 0.245 4.585 4.340 0.000 0.000 0.272 178 L C -1.882 175.176 176.870 0.313 0.000 1.197 178 L CA -1.332 53.580 54.840 0.120 0.000 0.836 178 L CB -0.943 41.133 42.059 0.029 0.000 1.105 178 L HN 0.312 nan 8.230 nan 0.000 0.477 179 P HA 0.113 nan 4.420 nan 0.000 0.262 179 P C -1.042 176.420 177.300 0.271 0.000 1.199 179 P CA 0.051 63.273 63.100 0.203 0.000 0.763 179 P CB 0.485 32.272 31.700 0.144 0.000 0.790 180 A N 3.845 126.709 122.820 0.072 0.000 2.264 180 A HA 0.465 4.785 4.320 0.000 0.000 0.304 180 A C 0.714 178.279 177.584 -0.032 0.000 1.100 180 A CA -0.421 51.460 52.037 -0.260 0.000 0.839 180 A CB 0.281 18.826 19.000 -0.758 0.000 1.121 180 A HN 0.688 nan 8.150 nan 0.000 0.496 181 N N -0.672 118.021 118.700 -0.012 0.000 2.143 181 N HA 0.211 4.951 4.740 0.000 0.000 0.229 181 N C 0.226 175.779 175.510 0.072 0.000 1.294 181 N CA -0.056 53.033 53.050 0.065 0.000 0.883 181 N CB 0.240 38.794 38.487 0.111 0.000 1.148 181 N HN 0.480 nan 8.380 nan 0.000 0.511 182 I N -0.900 119.702 120.570 0.052 0.000 3.366 182 I HA 0.269 4.439 4.170 0.000 0.000 0.267 182 I C -0.487 175.679 176.117 0.082 0.000 1.149 182 I CA 0.146 61.499 61.300 0.089 0.000 1.436 182 I CB 0.286 38.362 38.000 0.127 0.000 1.379 182 I HN 0.018 nan 8.210 nan 0.000 0.460 183 L N 1.209 122.457 121.223 0.042 0.000 2.410 183 L HA 0.461 4.801 4.340 0.000 0.000 0.270 183 L C -1.473 175.399 176.870 0.004 0.000 0.983 183 L CA -0.196 54.681 54.840 0.062 0.000 0.822 183 L CB 1.236 43.370 42.059 0.125 0.000 1.285 183 L HN 0.037 nan 8.230 nan 0.000 0.409 184 D N 1.615 122.042 120.400 0.045 0.000 2.620 184 D HA 0.156 4.796 4.640 0.000 0.000 0.252 184 D C 0.448 176.754 176.300 0.010 0.000 1.207 184 D CA -0.390 53.656 54.000 0.077 0.000 0.884 184 D CB 1.200 42.082 40.800 0.137 0.000 1.262 184 D HN 0.505 nan 8.370 nan 0.000 0.552 185 W N 3.254 124.248 121.300 -0.510 0.000 2.392 185 W HA -0.130 4.530 4.660 0.000 0.000 0.279 185 W C 0.818 177.239 176.519 -0.163 0.000 1.225 185 W CA 0.878 57.953 57.345 -0.450 0.000 1.233 185 W CB 0.393 29.356 29.460 -0.829 0.000 1.122 185 W HN 0.603 nan 8.180 nan 0.000 0.561 186 Q N -0.499 119.363 119.800 0.103 0.000 2.451 186 Q HA 0.078 4.418 4.340 0.000 0.000 0.206 186 Q C 0.422 176.407 176.000 -0.025 0.000 0.947 186 Q CA 0.667 56.511 55.803 0.067 0.000 0.937 186 Q CB 0.219 29.071 28.738 0.191 0.000 1.025 186 Q HN 0.111 nan 8.270 nan 0.000 0.511 187 A N 0.690 123.504 122.820 -0.010 0.000 3.411 187 A HA 0.312 4.632 4.320 0.000 0.000 0.238 187 A C -1.317 176.324 177.584 0.095 0.000 1.140 187 A CA -0.533 51.529 52.037 0.042 0.000 0.980 187 A CB 0.051 19.149 19.000 0.164 0.000 1.371 187 A HN 0.186 nan 8.150 nan 0.000 0.700 188 L N 0.410 121.629 121.223 -0.006 0.000 2.325 188 L HA 0.539 4.879 4.340 0.000 0.000 0.279 188 L C 0.006 176.948 176.870 0.120 0.000 1.054 188 L CA -0.299 54.561 54.840 0.034 0.000 0.804 188 L CB 1.279 43.284 42.059 -0.091 0.000 1.200 188 L HN 0.476 nan 8.230 nan 0.000 0.436 189 N N 2.859 121.629 118.700 0.116 0.000 2.558 189 N HA 0.292 5.032 4.740 0.000 0.000 0.233 189 N C -1.567 174.023 175.510 0.133 0.000 1.038 189 N CA -0.286 52.810 53.050 0.076 0.000 0.934 189 N CB 0.255 38.763 38.487 0.034 0.000 1.175 189 N HN 0.460 nan 8.380 nan 0.000 0.512 190 Y N -0.167 120.156 120.300 0.038 0.000 2.549 190 Y HA 0.716 5.266 4.550 0.000 0.000 0.339 190 Y C -0.572 175.356 175.900 0.047 0.000 1.053 190 Y CA -1.134 57.017 58.100 0.085 0.000 1.105 190 Y CB 1.321 39.928 38.460 0.245 0.000 1.258 190 Y HN 0.185 nan 8.280 nan 0.000 0.478 191 E N 2.791 123.059 120.200 0.113 0.000 2.274 191 E HA 0.407 4.757 4.350 0.000 0.000 0.269 191 E C -1.629 174.992 176.600 0.034 0.000 0.891 191 E CA -0.594 55.803 56.400 -0.005 0.000 0.784 191 E CB 2.106 31.784 29.700 -0.036 0.000 1.225 191 E HN 0.708 nan 8.360 nan 0.000 0.412 192 I N 3.946 124.544 120.570 0.047 0.000 2.325 192 I HA 0.241 4.411 4.170 0.000 0.000 0.291 192 I C -0.046 176.007 176.117 -0.106 0.000 1.019 192 I CA -0.311 60.977 61.300 -0.020 0.000 1.302 192 I CB 0.401 38.448 38.000 0.077 0.000 1.401 192 I HN 0.176 nan 8.210 nan 0.000 0.485 193 R N 5.477 125.816 120.500 -0.268 0.000 2.343 193 R HA 0.628 4.969 4.340 0.000 0.000 0.320 193 R C 0.350 176.503 176.300 -0.245 0.000 0.956 193 R CA -0.280 55.630 56.100 -0.316 0.000 0.836 193 R CB 1.439 31.383 30.300 -0.593 0.000 1.151 193 R HN 0.901 nan 8.270 nan 0.000 0.450 194 G N 2.347 111.107 108.800 -0.068 0.000 2.512 194 G HA2 -0.354 3.606 3.960 0.000 0.000 0.240 194 G HA3 -0.354 3.606 3.960 0.000 0.000 0.240 194 G C -1.170 173.802 174.900 0.119 0.000 1.246 194 G CA -0.260 44.860 45.100 0.033 0.000 0.919 194 G HN 0.546 nan 8.290 nan 0.000 0.577 195 Y N 1.408 121.707 120.300 -0.002 0.000 2.650 195 Y HA 0.567 5.117 4.550 0.000 0.000 0.343 195 Y C 0.432 176.337 175.900 0.008 0.000 1.078 195 Y CA -0.707 57.398 58.100 0.008 0.000 1.356 195 Y CB 0.410 38.883 38.460 0.023 0.000 1.204 195 Y HN 1.238 nan 8.280 nan 0.000 0.508 196 V N 7.323 127.182 119.914 -0.090 0.000 2.777 196 V HA 0.602 4.722 4.120 0.000 0.000 0.306 196 V C -1.661 174.331 176.094 -0.170 0.000 1.112 196 V CA -0.737 61.382 62.300 -0.301 0.000 0.917 196 V CB 1.594 33.139 31.823 -0.464 0.000 1.018 196 V HN 0.406 nan 8.190 nan 0.000 0.426 197 I N 5.986 126.437 120.570 -0.199 0.000 2.750 197 I HA 0.557 4.727 4.170 0.000 0.000 0.308 197 I C -0.180 175.917 176.117 -0.032 0.000 1.016 197 I CA -0.963 60.299 61.300 -0.063 0.000 1.098 197 I CB 1.961 39.928 38.000 -0.055 0.000 1.279 197 I HN 0.566 nan 8.210 nan 0.000 0.454 198 I N 4.248 124.800 120.570 -0.030 0.000 2.330 198 I HA 0.288 4.458 4.170 0.000 0.000 0.289 198 I C 0.118 176.202 176.117 -0.055 0.000 1.001 198 I CA -0.246 60.995 61.300 -0.098 0.000 1.193 198 I CB 0.607 38.493 38.000 -0.189 0.000 1.345 198 I HN 0.297 nan 8.210 nan 0.000 0.461 199 K N 7.278 127.658 120.400 -0.033 0.000 2.395 199 K HA 0.585 4.905 4.320 0.000 0.000 0.247 199 K C -2.633 173.964 176.600 -0.005 0.000 0.973 199 K CA -1.998 54.288 56.287 -0.003 0.000 0.828 199 K CB 1.976 34.496 32.500 0.032 0.000 1.272 199 K HN 0.125 nan 8.250 nan 0.000 0.439 200 P HA -0.039 nan 4.420 nan 0.000 0.265 200 P C -0.156 177.119 177.300 -0.042 0.000 1.187 200 P CA -0.418 62.667 63.100 -0.025 0.000 0.766 200 P CB 0.410 32.099 31.700 -0.018 0.000 0.820 201 L N 4.954 126.110 121.223 -0.112 0.000 2.385 201 L HA 0.040 4.380 4.340 0.000 0.000 0.281 201 L C 0.949 177.651 176.870 -0.279 0.000 1.106 201 L CA 0.403 55.070 54.840 -0.287 0.000 0.856 201 L CB 0.052 41.893 42.059 -0.363 0.000 1.186 201 L HN 0.264 nan 8.230 nan 0.000 0.453 202 V N 2.591 122.353 119.914 -0.254 0.000 3.455 202 V HA 0.078 4.198 4.120 0.000 0.000 0.250 202 V C 1.201 177.273 176.094 -0.038 0.000 1.230 202 V CA 0.222 62.474 62.300 -0.080 0.000 1.105 202 V CB -0.603 31.260 31.823 0.066 0.000 0.850 202 V HN 0.891 nan 8.190 nan 0.000 0.461 203 W N 1.172 122.485 121.300 0.022 0.000 3.466 203 W HA 0.641 5.301 4.660 0.000 0.000 0.323 203 W C -0.196 176.273 176.519 -0.084 0.000 1.264 203 W CA -0.291 57.029 57.345 -0.041 0.000 1.750 203 W CB -0.892 28.501 29.460 -0.111 0.000 1.040 203 W HN 0.111 nan 8.180 nan 0.000 0.742 204 V N 0.000 119.835 119.914 -0.132 0.000 2.409 204 V HA 0.000 4.120 4.120 0.000 0.000 0.244 204 V CA 0.000 62.230 62.300 -0.117 0.000 1.235 204 V CB 0.000 31.681 31.823 -0.237 0.000 1.184 204 V HN 0.000 nan 8.190 nan 0.000 0.556