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 3chx_1_K DATA FIRST_RESID 18 DATA SEQUENCE IVDLRGMWVG VAGLNIFYLI VRIYEQIYGW RAGLDSFAPE FQTYWLSILW DATA SEQUENCE TEIPLELVSG LALAGWLWKT RDRNVDAVAP REELRRHVVL VEWLVVYAVA DATA SEQUENCE IYWGASFFTE QDGTWHMTVI RDTDFTPSHI IEFYMSYPIY SIMAVGAFFY DATA SEQUENCE AKTRIPYFA 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 18 I HA 0.000 nan 4.170 nan 0.000 0.288 18 I C 0.000 176.120 176.117 0.005 0.000 1.063 18 I CA 0.000 61.303 61.300 0.005 0.000 1.566 18 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 19 V N 3.337 123.258 119.914 0.012 0.000 6.026 19 V HA -0.111 4.002 4.120 -0.011 0.000 0.960 19 V C -0.183 175.930 176.094 0.033 0.000 2.659 19 V CA 0.815 63.124 62.300 0.014 0.000 4.986 19 V CB -0.911 30.916 31.823 0.008 0.000 0.110 19 V HN 1.027 nan 8.190 nan 0.000 0.679 20 D N -0.179 120.245 120.400 0.041 0.000 10.624 20 D HA -0.178 4.455 4.640 -0.011 0.000 0.341 20 D C 0.256 176.595 176.300 0.065 0.000 2.887 20 D CA 1.881 55.917 54.000 0.059 0.000 2.462 20 D CB 0.057 40.903 40.800 0.077 0.000 1.048 20 D HN 0.552 nan 8.370 nan 0.000 0.880 21 L N 1.106 122.375 121.223 0.077 0.000 2.783 21 L HA 0.503 4.836 4.340 -0.011 0.000 0.205 21 L C 0.816 177.750 176.870 0.107 0.000 1.985 21 L CA -0.976 53.915 54.840 0.085 0.000 2.546 21 L CB 0.230 42.341 42.059 0.086 0.000 2.829 21 L HN 0.258 nan 8.230 nan 0.000 0.614 22 R N 0.836 121.413 120.500 0.129 0.000 2.429 22 R HA 0.113 4.446 4.340 -0.011 0.000 0.302 22 R C 0.828 177.245 176.300 0.196 0.000 1.268 22 R CA 0.102 56.294 56.100 0.153 0.000 1.090 22 R CB 0.122 30.518 30.300 0.160 0.000 1.102 22 R HN 0.734 nan 8.270 nan 0.000 0.522 23 G N 2.095 111.003 108.800 0.180 0.000 2.744 23 G HA2 -0.165 3.788 3.960 -0.011 0.000 0.211 23 G HA3 -0.165 3.788 3.960 -0.011 0.000 0.211 23 G C 1.118 176.146 174.900 0.213 0.000 1.143 23 G CA -0.026 45.199 45.100 0.207 0.000 0.788 23 G HN 0.472 nan 8.290 nan 0.000 0.534 24 M N -1.057 118.647 119.600 0.173 0.000 2.619 24 M HA 0.144 4.617 4.480 -0.011 0.000 0.251 24 M C 1.872 178.237 176.300 0.109 0.000 1.106 24 M CA 0.072 55.436 55.300 0.107 0.000 1.086 24 M CB -0.061 32.579 32.600 0.065 0.000 1.465 24 M HN 0.451 nan 8.290 nan 0.000 0.506 25 W N 0.922 122.238 121.300 0.027 0.000 2.207 25 W HA -0.289 4.387 4.660 0.026 0.000 0.321 25 W C 2.020 178.540 176.519 0.002 0.000 1.202 25 W CA 2.294 59.649 57.345 0.018 0.000 1.151 25 W CB -0.581 28.894 29.460 0.026 0.000 1.175 25 W HN -0.102 nan 8.180 nan 0.000 0.461 26 V N 1.630 121.904 119.914 0.601 0.000 2.363 26 V HA -0.321 3.793 4.120 -0.011 0.000 0.254 26 V C 2.184 178.338 176.094 0.102 0.000 1.074 26 V CA 1.899 64.439 62.300 0.400 0.000 1.069 26 V CB -2.243 29.734 31.823 0.256 0.000 0.659 26 V HN 0.528 nan 8.190 nan 0.000 0.455 27 G N 0.103 108.928 108.800 0.042 0.000 2.800 27 G HA2 -0.146 3.807 3.960 -0.011 0.000 0.190 27 G HA3 -0.146 3.807 3.960 -0.011 0.000 0.190 27 G C 1.491 176.328 174.900 -0.105 0.000 1.468 27 G CA 1.285 46.344 45.100 -0.068 0.000 0.840 27 G HN 0.266 nan 8.290 nan 0.000 0.588 28 V N 1.905 121.759 119.914 -0.101 0.000 2.242 28 V HA -0.330 3.783 4.120 -0.011 0.000 0.257 28 V C 3.344 179.348 176.094 -0.151 0.000 1.073 28 V CA 3.018 65.253 62.300 -0.108 0.000 1.058 28 V CB -1.470 30.290 31.823 -0.104 0.000 0.664 28 V HN 0.702 nan 8.190 nan 0.000 0.451 29 A N 0.520 123.194 122.820 -0.244 0.000 1.837 29 A HA -0.174 4.139 4.320 -0.011 0.000 0.216 29 A C 2.441 179.921 177.584 -0.174 0.000 1.210 29 A CA 2.294 54.145 52.037 -0.309 0.000 0.632 29 A CB -1.668 16.929 19.000 -0.671 0.000 0.843 29 A HN 0.727 nan 8.150 nan 0.000 0.448 30 G N -1.295 107.436 108.800 -0.114 0.000 2.591 30 G HA2 -0.105 3.848 3.960 -0.011 0.000 0.218 30 G HA3 -0.105 3.848 3.960 -0.011 0.000 0.218 30 G C 1.153 175.988 174.900 -0.109 0.000 1.113 30 G CA 1.247 46.315 45.100 -0.052 0.000 0.740 30 G HN 0.407 nan 8.290 nan 0.000 0.569 31 L N -0.326 120.805 121.223 -0.153 0.000 2.783 31 L HA 0.238 4.571 4.340 -0.011 0.000 0.174 31 L C 2.019 178.784 176.870 -0.174 0.000 1.235 31 L CA 0.692 55.388 54.840 -0.240 0.000 0.862 31 L CB -1.233 40.675 42.059 -0.253 0.000 1.249 31 L HN 0.019 nan 8.230 nan 0.000 0.518 32 N N 0.890 119.521 118.700 -0.114 0.000 2.144 32 N HA -0.263 4.470 4.740 -0.011 0.000 0.195 32 N C 1.812 177.297 175.510 -0.043 0.000 1.006 32 N CA 2.054 55.078 53.050 -0.042 0.000 0.880 32 N CB -0.168 38.334 38.487 0.024 0.000 1.018 32 N HN 0.440 nan 8.380 nan 0.000 0.443 33 I N -0.440 120.106 120.570 -0.040 0.000 2.277 33 I HA -0.211 3.952 4.170 -0.011 0.000 0.243 33 I C 2.126 178.241 176.117 -0.004 0.000 1.094 33 I CA 0.408 61.698 61.300 -0.016 0.000 1.393 33 I CB -0.264 37.723 38.000 -0.021 0.000 1.078 33 I HN 0.009 nan 8.210 nan 0.000 0.417 34 F N 1.316 121.158 119.950 -0.179 0.000 2.015 34 F HA -0.393 4.126 4.527 -0.013 0.000 0.297 34 F C 2.528 178.198 175.800 -0.216 0.000 1.141 34 F CA 2.017 59.886 58.000 -0.217 0.000 1.192 34 F CB -0.786 38.021 39.000 -0.322 0.000 0.957 34 F HN -0.027 nan 8.300 nan 0.000 0.491 35 Y N -0.137 120.235 120.300 0.119 0.000 2.040 35 Y HA -0.378 4.165 4.550 -0.012 0.000 0.275 35 Y C 2.446 178.178 175.900 -0.280 0.000 1.171 35 Y CA 1.126 59.040 58.100 -0.310 0.000 1.123 35 Y CB -0.595 37.063 38.460 -1.337 0.000 0.963 35 Y HN 0.300 nan 8.280 nan 0.000 0.493 36 L N 0.728 121.900 121.223 -0.086 0.000 1.976 36 L HA -0.319 4.014 4.340 -0.011 0.000 0.223 36 L C 2.107 179.051 176.870 0.122 0.000 1.081 36 L CA 1.882 56.782 54.840 0.101 0.000 0.784 36 L CB -1.130 40.986 42.059 0.096 0.000 0.896 36 L HN 0.279 nan 8.230 nan 0.000 0.438 37 I N -1.301 119.292 120.570 0.037 0.000 2.113 37 I HA -0.395 3.768 4.170 -0.011 0.000 0.242 37 I C 2.373 178.530 176.117 0.067 0.000 1.064 37 I CA 1.841 63.153 61.300 0.020 0.000 1.320 37 I CB -0.595 37.353 38.000 -0.087 0.000 1.028 37 I HN 0.183 nan 8.210 nan 0.000 0.406 38 V N 0.865 120.771 119.914 -0.013 0.000 2.439 38 V HA -0.324 3.789 4.120 -0.011 0.000 0.253 38 V C 2.552 178.848 176.094 0.338 0.000 1.074 38 V CA 2.207 64.544 62.300 0.061 0.000 1.076 38 V CB -0.942 30.899 31.823 0.030 0.000 0.664 38 V HN 0.432 nan 8.190 nan 0.000 0.461 39 R N 0.251 120.983 120.500 0.388 0.000 2.115 39 R HA 0.026 4.359 4.340 -0.011 0.000 0.226 39 R C 1.896 178.369 176.300 0.289 0.000 1.100 39 R CA 1.435 57.791 56.100 0.426 0.000 0.980 39 R CB -0.548 30.022 30.300 0.451 0.000 0.875 39 R HN 0.515 nan 8.270 nan 0.000 0.445 40 I N -0.400 120.315 120.570 0.242 0.000 2.193 40 I HA -0.245 3.918 4.170 -0.011 0.000 0.240 40 I C 1.898 178.158 176.117 0.238 0.000 1.084 40 I CA 1.290 62.703 61.300 0.188 0.000 1.365 40 I CB -0.470 37.614 38.000 0.140 0.000 1.064 40 I HN 0.168 nan 8.210 nan 0.000 0.410 41 Y N 2.561 122.958 120.300 0.161 0.000 2.241 41 Y HA -0.312 4.231 4.550 -0.011 0.000 0.286 41 Y C 2.357 178.515 175.900 0.430 0.000 1.166 41 Y CA 2.059 60.310 58.100 0.253 0.000 1.203 41 Y CB -0.430 38.153 38.460 0.205 0.000 0.977 41 Y HN 0.391 nan 8.280 nan 0.000 0.529 42 E N -0.832 119.740 120.200 0.620 0.000 2.481 42 E HA -0.155 4.188 4.350 -0.011 0.000 0.195 42 E C 1.834 178.547 176.600 0.187 0.000 1.047 42 E CA 0.703 57.502 56.400 0.666 0.000 0.867 42 E CB -0.170 29.953 29.700 0.705 0.000 0.858 42 E HN 0.451 nan 8.360 nan 0.000 0.513 43 Q N 1.267 121.151 119.800 0.141 0.000 2.096 43 Q HA 0.016 4.349 4.340 -0.011 0.000 0.197 43 Q C 1.647 177.714 176.000 0.112 0.000 0.964 43 Q CA 1.336 57.183 55.803 0.075 0.000 0.838 43 Q CB 0.022 28.812 28.738 0.088 0.000 0.906 43 Q HN 0.418 nan 8.270 nan 0.000 0.444 44 I N -0.831 119.734 120.570 -0.008 0.000 3.527 44 I HA -0.209 3.954 4.170 -0.011 0.000 0.210 44 I C 1.627 177.645 176.117 -0.166 0.000 1.029 44 I CA 0.661 61.861 61.300 -0.167 0.000 1.433 44 I CB -0.745 36.974 38.000 -0.469 0.000 1.300 44 I HN 0.142 nan 8.210 nan 0.000 0.418 45 Y N 1.505 121.706 120.300 -0.166 0.000 2.024 45 Y HA -0.342 4.201 4.550 -0.012 0.000 0.257 45 Y C 2.561 178.252 175.900 -0.349 0.000 1.233 45 Y CA 1.926 59.946 58.100 -0.134 0.000 1.087 45 Y CB -1.820 36.635 38.460 -0.009 0.000 0.905 45 Y HN 0.405 nan 8.280 nan 0.000 0.503 46 G N -2.277 106.002 108.800 -0.869 0.000 2.475 46 G HA2 -0.287 3.666 3.960 -0.011 0.000 0.220 46 G HA3 -0.287 3.666 3.960 -0.011 0.000 0.220 46 G C 0.747 175.408 174.900 -0.399 0.000 1.125 46 G CA 0.838 44.973 45.100 -1.608 0.000 0.755 46 G HN 0.508 nan 8.290 nan 0.000 0.565 47 W N 0.635 121.713 121.300 -0.369 0.000 2.817 47 W HA 0.642 5.296 4.660 -0.011 0.000 0.433 47 W C 0.982 177.452 176.519 -0.082 0.000 0.838 47 W CA -1.343 55.921 57.345 -0.136 0.000 2.356 47 W CB -0.142 29.251 29.460 -0.112 0.000 1.216 47 W HN 0.021 nan 8.180 nan 0.000 0.793 48 R N 0.071 120.582 120.500 0.019 0.000 2.606 48 R HA 0.268 4.602 4.340 -0.011 0.000 0.066 48 R C 0.145 176.466 176.300 0.036 0.000 0.545 48 R CA 0.814 56.888 56.100 -0.042 0.000 0.768 48 R CB -0.477 29.761 30.300 -0.102 0.000 0.866 48 R HN 0.054 nan 8.270 nan 0.000 0.615 49 A N -1.463 121.413 122.820 0.093 0.000 3.512 49 A HA 0.118 4.431 4.320 -0.011 0.000 0.183 49 A C 0.891 178.629 177.584 0.256 0.000 1.313 49 A CA 0.291 52.448 52.037 0.200 0.000 1.279 49 A CB -0.801 18.392 19.000 0.322 0.000 0.987 49 A HN 0.256 nan 8.150 nan 0.000 0.455 50 G N 0.461 109.314 108.800 0.087 0.000 3.375 50 G HA2 0.419 4.373 3.960 -0.011 0.000 0.247 50 G HA3 0.419 4.373 3.960 -0.011 0.000 0.247 50 G C 0.541 175.599 174.900 0.263 0.000 1.343 50 G CA 0.490 45.629 45.100 0.064 0.000 1.368 50 G HN 0.396 nan 8.290 nan 0.000 0.549 51 L N -0.481 120.919 121.223 0.295 0.000 2.667 51 L HA 0.344 4.677 4.340 -0.011 0.000 0.232 51 L C 0.010 176.996 176.870 0.193 0.000 1.138 51 L CA 0.060 55.071 54.840 0.284 0.000 0.921 51 L CB 0.473 42.659 42.059 0.211 0.000 1.180 51 L HN 0.102 nan 8.230 nan 0.000 0.487 52 D N -1.355 119.114 120.400 0.115 0.000 2.726 52 D HA 0.024 4.657 4.640 -0.011 0.000 0.203 52 D C 0.647 176.542 176.300 -0.674 0.000 1.297 52 D CA 0.184 54.115 54.000 -0.113 0.000 0.863 52 D CB 1.580 42.395 40.800 0.025 0.000 1.669 52 D HN -0.056 nan 8.370 nan 0.000 0.561 53 S N 2.089 117.138 115.700 -1.087 0.000 2.447 53 S HA -0.087 4.376 4.470 -0.011 0.000 0.233 53 S C 1.570 175.611 174.600 -0.933 0.000 1.006 53 S CA 0.588 57.769 58.200 -1.700 0.000 0.957 53 S CB -0.325 62.206 63.200 -1.114 0.000 0.773 53 S HN 0.415 nan 8.310 nan 0.000 0.507 54 F N 2.039 121.808 119.950 -0.302 0.000 2.743 54 F HA 0.489 5.010 4.527 -0.011 0.000 0.297 54 F C 1.497 177.258 175.800 -0.065 0.000 1.131 54 F CA -0.155 57.767 58.000 -0.129 0.000 1.426 54 F CB -0.262 38.684 39.000 -0.089 0.000 1.116 54 F HN 0.215 nan 8.300 nan 0.000 0.583 55 A N 1.133 123.988 122.820 0.059 0.000 2.415 55 A HA 0.326 4.640 4.320 -0.011 0.000 0.309 55 A C -1.535 176.152 177.584 0.173 0.000 1.356 55 A CA -1.326 50.779 52.037 0.112 0.000 0.998 55 A CB -0.192 18.876 19.000 0.114 0.000 1.145 55 A HN 0.041 nan 8.150 nan 0.000 0.545 56 P HA -0.283 nan 4.420 nan 0.000 0.222 56 P C 0.791 178.217 177.300 0.210 0.000 1.155 56 P CA 1.966 65.158 63.100 0.154 0.000 0.890 56 P CB 0.137 31.898 31.700 0.102 0.000 0.790 57 E N -2.627 117.714 120.200 0.235 0.000 2.448 57 E HA -0.175 4.168 4.350 -0.011 0.000 0.203 57 E C 1.532 178.364 176.600 0.387 0.000 1.046 57 E CA 0.670 57.249 56.400 0.299 0.000 0.871 57 E CB -0.864 29.004 29.700 0.281 0.000 0.790 57 E HN 0.398 nan 8.360 nan 0.000 0.545 58 F N 0.812 120.885 119.950 0.205 0.000 2.243 58 F HA 0.046 4.567 4.527 -0.010 0.000 0.287 58 F C 1.573 177.531 175.800 0.264 0.000 1.067 58 F CA 0.710 58.874 58.000 0.273 0.000 1.304 58 F CB 0.215 39.333 39.000 0.198 0.000 1.087 58 F HN -0.185 nan 8.300 nan 0.000 0.513 59 Q N 0.066 120.111 119.800 0.409 0.000 2.387 59 Q HA 0.028 4.361 4.340 -0.011 0.000 0.211 59 Q C 0.850 176.860 176.000 0.016 0.000 0.952 59 Q CA 1.077 56.994 55.803 0.191 0.000 0.957 59 Q CB -0.128 28.705 28.738 0.158 0.000 1.002 59 Q HN 0.622 nan 8.270 nan 0.000 0.502 60 T N -5.653 108.899 114.554 -0.005 0.000 3.434 60 T HA 0.030 4.374 4.350 -0.011 0.000 0.279 60 T C 0.600 175.128 174.700 -0.287 0.000 0.955 60 T CA -0.260 61.724 62.100 -0.195 0.000 1.048 60 T CB -0.175 68.525 68.868 -0.281 0.000 1.186 60 T HN 0.218 nan 8.240 nan 0.000 0.485 61 Y N 1.035 121.314 120.300 -0.035 0.000 2.764 61 Y HA 0.455 4.998 4.550 -0.012 0.000 0.350 61 Y C 0.481 176.331 175.900 -0.083 0.000 0.982 61 Y CA -1.052 56.874 58.100 -0.290 0.000 1.431 61 Y CB 0.293 38.621 38.460 -0.220 0.000 1.326 61 Y HN 0.458 nan 8.280 nan 0.000 0.550 62 W N -1.397 119.860 121.300 -0.071 0.000 4.543 62 W HA -0.134 4.520 4.660 -0.011 0.000 0.156 62 W C 0.218 176.672 176.519 -0.109 0.000 3.469 62 W CA -0.084 57.232 57.345 -0.049 0.000 1.213 62 W CB -0.461 28.880 29.460 -0.199 0.000 2.047 62 W HN -0.087 nan 8.180 nan 0.000 0.454 63 L N 2.385 123.451 121.223 -0.261 0.000 2.651 63 L HA -0.146 4.187 4.340 -0.011 0.000 0.236 63 L C 2.145 178.986 176.870 -0.049 0.000 1.173 63 L CA 1.457 56.181 54.840 -0.194 0.000 0.843 63 L CB -0.265 41.779 42.059 -0.024 0.000 0.964 63 L HN 0.067 nan 8.230 nan 0.000 0.454 64 S N 0.155 115.786 115.700 -0.114 0.000 2.371 64 S HA -0.024 4.440 4.470 -0.011 0.000 0.224 64 S C 1.385 175.934 174.600 -0.085 0.000 1.029 64 S CA 0.391 58.542 58.200 -0.083 0.000 0.978 64 S CB -0.026 63.106 63.200 -0.114 0.000 0.833 64 S HN 0.412 nan 8.310 nan 0.000 0.466 65 I N 2.470 122.904 120.570 -0.227 0.000 3.309 65 I HA 0.100 4.263 4.170 -0.011 0.000 0.287 65 I C 0.910 176.925 176.117 -0.169 0.000 1.221 65 I CA 0.387 61.528 61.300 -0.265 0.000 1.575 65 I CB -0.490 37.220 38.000 -0.484 0.000 1.254 65 I HN 0.376 nan 8.210 nan 0.000 0.600 66 L N -0.092 121.114 121.223 -0.029 0.000 2.678 66 L HA 0.178 4.511 4.340 -0.011 0.000 0.187 66 L C 0.861 177.666 176.870 -0.109 0.000 1.073 66 L CA 0.199 54.998 54.840 -0.068 0.000 0.883 66 L CB 0.266 42.311 42.059 -0.023 0.000 1.501 66 L HN 0.224 nan 8.230 nan 0.000 0.488 67 W N 0.248 121.488 121.300 -0.100 0.000 3.377 67 W HA 0.233 4.886 4.660 -0.012 0.000 0.277 67 W C 1.654 178.126 176.519 -0.079 0.000 1.311 67 W CA 0.202 57.499 57.345 -0.079 0.000 1.703 67 W CB -0.396 29.022 29.460 -0.071 0.000 1.095 67 W HN 0.009 nan 8.180 nan 0.000 0.715 68 T N -0.585 114.025 114.554 0.093 0.000 3.000 68 T HA -0.064 4.279 4.350 -0.011 0.000 0.248 68 T C 1.731 176.417 174.700 -0.024 0.000 1.034 68 T CA 1.195 63.304 62.100 0.015 0.000 1.060 68 T CB 0.505 69.351 68.868 -0.036 0.000 0.983 68 T HN 0.345 nan 8.240 nan 0.000 0.482 69 E N 0.481 120.653 120.200 -0.047 0.000 2.162 69 E HA 0.070 4.413 4.350 -0.011 0.000 0.193 69 E C 1.856 178.422 176.600 -0.057 0.000 0.953 69 E CA 0.236 56.604 56.400 -0.052 0.000 0.849 69 E CB -0.201 29.467 29.700 -0.054 0.000 0.810 69 E HN 0.178 nan 8.360 nan 0.000 0.470 70 I N 2.120 122.639 120.570 -0.086 0.000 2.179 70 I HA -0.097 4.066 4.170 -0.011 0.000 0.242 70 I C -0.521 175.559 176.117 -0.061 0.000 1.088 70 I CA 0.534 61.780 61.300 -0.090 0.000 1.357 70 I CB -1.897 36.003 38.000 -0.165 0.000 1.051 70 I HN 0.081 nan 8.210 nan 0.000 0.409 71 P HA -0.190 nan 4.420 nan 0.000 0.213 71 P C 2.215 179.502 177.300 -0.022 0.000 1.176 71 P CA 1.599 64.689 63.100 -0.017 0.000 0.919 71 P CB -0.071 31.633 31.700 0.008 0.000 0.791 72 L N -0.506 120.701 121.223 -0.026 0.000 1.990 72 L HA -0.209 4.124 4.340 -0.011 0.000 0.213 72 L C 1.783 178.629 176.870 -0.040 0.000 1.072 72 L CA 1.642 56.462 54.840 -0.033 0.000 0.755 72 L CB -1.371 40.663 42.059 -0.042 0.000 0.889 72 L HN 0.031 nan 8.230 nan 0.000 0.432 73 E N -0.050 120.120 120.200 -0.050 0.000 2.381 73 E HA -0.055 4.288 4.350 -0.011 0.000 0.198 73 E C 1.136 177.710 176.600 -0.044 0.000 1.204 73 E CA 0.164 56.532 56.400 -0.055 0.000 0.998 73 E CB -0.038 29.627 29.700 -0.058 0.000 1.080 73 E HN 0.533 nan 8.360 nan 0.000 0.481 74 L N -1.786 119.417 121.223 -0.032 0.000 2.658 74 L HA 0.046 4.379 4.340 -0.011 0.000 0.222 74 L C 1.853 178.718 176.870 -0.008 0.000 1.033 74 L CA 0.075 54.901 54.840 -0.025 0.000 0.949 74 L CB -0.077 41.967 42.059 -0.025 0.000 1.698 74 L HN 0.049 nan 8.230 nan 0.000 0.498 75 V N -0.561 119.350 119.914 -0.004 0.000 2.453 75 V HA -0.166 3.947 4.120 -0.011 0.000 0.247 75 V C 2.390 178.497 176.094 0.021 0.000 1.048 75 V CA 2.378 64.684 62.300 0.011 0.000 1.049 75 V CB 0.465 32.291 31.823 0.006 0.000 0.672 75 V HN 0.413 nan 8.190 nan 0.000 0.457 76 S N 0.435 116.137 115.700 0.005 0.000 2.355 76 S HA -0.039 4.424 4.470 -0.011 0.000 0.222 76 S C 1.943 176.565 174.600 0.036 0.000 1.031 76 S CA 1.238 59.447 58.200 0.014 0.000 0.993 76 S CB -0.843 62.340 63.200 -0.027 0.000 0.859 76 S HN 0.768 nan 8.310 nan 0.000 0.453 77 G N 2.254 111.057 108.800 0.005 0.000 2.491 77 G HA2 -0.199 3.754 3.960 -0.011 0.000 0.218 77 G HA3 -0.199 3.754 3.960 -0.011 0.000 0.218 77 G C 1.264 176.178 174.900 0.023 0.000 1.180 77 G CA 0.954 46.051 45.100 -0.006 0.000 0.774 77 G HN 0.460 nan 8.290 nan 0.000 0.562 78 L N 0.550 121.794 121.223 0.036 0.000 2.217 78 L HA 0.095 4.428 4.340 -0.011 0.000 0.211 78 L C 3.356 180.312 176.870 0.143 0.000 1.107 78 L CA 0.571 55.455 54.840 0.072 0.000 0.783 78 L CB -0.636 41.454 42.059 0.052 0.000 0.919 78 L HN 0.309 nan 8.230 nan 0.000 0.442 79 A N 1.303 124.204 122.820 0.135 0.000 1.852 79 A HA -0.234 4.079 4.320 -0.011 0.000 0.217 79 A C 2.152 179.927 177.584 0.318 0.000 1.215 79 A CA 1.786 53.933 52.037 0.184 0.000 0.641 79 A CB -0.813 18.267 19.000 0.134 0.000 0.838 79 A HN 0.277 nan 8.150 nan 0.000 0.450 80 L N -0.691 120.747 121.223 0.357 0.000 2.127 80 L HA -0.202 4.131 4.340 -0.011 0.000 0.211 80 L C 3.048 180.258 176.870 0.566 0.000 1.089 80 L CA 1.991 57.142 54.840 0.519 0.000 0.757 80 L CB -2.147 40.228 42.059 0.527 0.000 0.899 80 L HN 0.506 nan 8.230 nan 0.000 0.434 81 A N 0.328 123.427 122.820 0.465 0.000 1.873 81 A HA -0.165 4.148 4.320 -0.011 0.000 0.218 81 A C 2.451 180.363 177.584 0.546 0.000 1.193 81 A CA 2.124 54.554 52.037 0.655 0.000 0.629 81 A CB -1.190 17.996 19.000 0.309 0.000 0.826 81 A HN 0.426 nan 8.150 nan 0.000 0.447 82 G N -1.926 107.103 108.800 0.381 0.000 2.547 82 G HA2 -0.126 3.827 3.960 -0.011 0.000 0.214 82 G HA3 -0.126 3.827 3.960 -0.011 0.000 0.214 82 G C 1.267 176.404 174.900 0.395 0.000 1.254 82 G CA 0.954 46.256 45.100 0.336 0.000 0.817 82 G HN 0.613 nan 8.290 nan 0.000 0.551 83 W N 1.450 122.868 121.300 0.198 0.000 2.285 83 W HA -0.141 4.506 4.660 -0.021 0.000 0.333 83 W C 2.343 178.957 176.519 0.158 0.000 1.290 83 W CA 1.758 59.200 57.345 0.161 0.000 1.234 83 W CB -0.963 28.592 29.460 0.158 0.000 1.154 83 W HN 0.100 nan 8.180 nan 0.000 0.463 84 L N 0.315 121.607 121.223 0.114 0.000 2.563 84 L HA -0.247 4.086 4.340 -0.011 0.000 0.230 84 L C 2.171 178.936 176.870 -0.175 0.000 1.162 84 L CA 1.388 56.135 54.840 -0.155 0.000 0.812 84 L CB -0.806 41.337 42.059 0.141 0.000 0.935 84 L HN 0.437 nan 8.230 nan 0.000 0.451 85 W N 0.735 121.913 121.300 -0.202 0.000 2.916 85 W HA -0.057 4.597 4.660 -0.011 0.000 0.289 85 W C 1.673 178.065 176.519 -0.211 0.000 1.036 85 W CA 0.160 57.335 57.345 -0.283 0.000 1.776 85 W CB -0.021 29.314 29.460 -0.208 0.000 1.176 85 W HN -0.170 nan 8.180 nan 0.000 0.534 86 K N 1.408 121.812 120.400 0.006 0.000 2.640 86 K HA -0.100 4.213 4.320 -0.011 0.000 0.193 86 K C 1.120 177.600 176.600 -0.200 0.000 1.036 86 K CA 1.441 57.681 56.287 -0.077 0.000 0.962 86 K CB -1.056 31.548 32.500 0.173 0.000 0.791 86 K HN 0.318 nan 8.250 nan 0.000 0.491 87 T N -1.561 112.808 114.554 -0.309 0.000 3.293 87 T HA 0.154 4.497 4.350 -0.011 0.000 0.276 87 T C 0.324 174.754 174.700 -0.449 0.000 1.003 87 T CA -0.806 61.091 62.100 -0.338 0.000 0.916 87 T CB 0.107 68.702 68.868 -0.455 0.000 1.134 87 T HN 0.098 nan 8.240 nan 0.000 0.530 88 R N 0.479 120.660 120.500 -0.533 0.000 2.598 88 R HA 0.308 4.641 4.340 -0.011 0.000 0.279 88 R C 0.235 176.273 176.300 -0.437 0.000 0.984 88 R CA -0.338 55.416 56.100 -0.576 0.000 0.999 88 R CB 1.015 30.827 30.300 -0.813 0.000 1.114 88 R HN 0.008 nan 8.270 nan 0.000 0.493 89 D N 1.326 121.499 120.400 -0.379 0.000 2.271 89 D HA -0.238 4.395 4.640 -0.011 0.000 0.207 89 D C 1.238 177.386 176.300 -0.254 0.000 0.983 89 D CA 1.509 55.342 54.000 -0.278 0.000 0.878 89 D CB 0.184 40.837 40.800 -0.246 0.000 0.920 89 D HN 0.747 nan 8.370 nan 0.000 0.479 90 R N -0.019 120.292 120.500 -0.316 0.000 1.804 90 R HA -0.330 4.003 4.340 -0.011 0.000 0.082 90 R C 0.380 176.569 176.300 -0.186 0.000 0.945 90 R CA 2.043 57.987 56.100 -0.260 0.000 1.841 90 R CB -1.948 28.233 30.300 -0.200 0.000 0.352 90 R HN 0.314 nan 8.270 nan 0.000 0.703 91 N N 0.259 118.870 118.700 -0.148 0.000 3.115 91 N HA 0.135 4.868 4.740 -0.011 0.000 0.305 91 N C 0.636 176.071 175.510 -0.126 0.000 1.305 91 N CA 0.068 53.050 53.050 -0.114 0.000 1.154 91 N CB 0.220 38.651 38.487 -0.092 0.000 1.454 91 N HN 0.265 nan 8.380 nan 0.000 0.551 92 V N 1.319 121.142 119.914 -0.151 0.000 2.190 92 V HA -0.237 3.876 4.120 -0.011 0.000 0.151 92 V C 1.881 177.904 176.094 -0.119 0.000 0.855 92 V CA 1.185 63.391 62.300 -0.156 0.000 1.290 92 V CB -0.458 31.251 31.823 -0.191 0.000 0.772 92 V HN 0.686 nan 8.190 nan 0.000 0.437 93 D N 1.734 122.068 120.400 -0.109 0.000 2.851 93 D HA -0.387 4.247 4.640 -0.011 0.000 0.551 93 D C 1.001 177.254 176.300 -0.080 0.000 0.649 93 D CA 2.266 56.216 54.000 -0.083 0.000 1.555 93 D CB -1.611 39.151 40.800 -0.063 0.000 0.307 93 D HN 1.018 nan 8.370 nan 0.000 0.315 94 A N 1.939 124.715 122.820 -0.072 0.000 2.500 94 A HA 0.473 4.786 4.320 -0.011 0.000 0.285 94 A C 0.122 177.660 177.584 -0.077 0.000 1.183 94 A CA 0.141 52.138 52.037 -0.067 0.000 0.851 94 A CB -0.070 18.895 19.000 -0.058 0.000 1.091 94 A HN 0.429 nan 8.150 nan 0.000 0.521 95 V N 1.531 121.397 119.914 -0.080 0.000 3.087 95 V HA 0.599 4.713 4.120 -0.011 0.000 0.306 95 V C 0.602 176.646 176.094 -0.083 0.000 1.187 95 V CA -0.630 61.618 62.300 -0.087 0.000 0.999 95 V CB 1.775 33.535 31.823 -0.105 0.000 1.049 95 V HN 1.221 nan 8.190 nan 0.000 0.431 96 A N 4.460 127.232 122.820 -0.080 0.000 2.519 96 A HA 0.160 4.473 4.320 -0.011 0.000 0.275 96 A C -0.735 176.798 177.584 -0.085 0.000 1.082 96 A CA -0.000 51.992 52.037 -0.075 0.000 0.841 96 A CB -0.471 18.487 19.000 -0.071 0.000 0.984 96 A HN 0.736 nan 8.150 nan 0.000 0.531 97 P HA -0.192 nan 4.420 nan 0.000 0.227 97 P C 1.096 178.340 177.300 -0.094 0.000 1.145 97 P CA 1.102 64.150 63.100 -0.086 0.000 0.769 97 P CB 0.140 31.799 31.700 -0.069 0.000 0.769 98 R N -0.025 120.424 120.500 -0.084 0.000 2.128 98 R HA 0.017 4.351 4.340 -0.011 0.000 0.211 98 R C 2.296 178.536 176.300 -0.101 0.000 1.067 98 R CA 0.294 56.345 56.100 -0.081 0.000 1.010 98 R CB -0.142 30.123 30.300 -0.059 0.000 0.922 98 R HN -0.118 nan 8.270 nan 0.000 0.457 99 E N 1.080 121.220 120.200 -0.100 0.000 2.110 99 E HA -0.226 4.117 4.350 -0.011 0.000 0.193 99 E C 1.449 177.954 176.600 -0.158 0.000 0.988 99 E CA 1.172 57.508 56.400 -0.107 0.000 0.804 99 E CB 0.077 29.720 29.700 -0.096 0.000 0.745 99 E HN 0.419 nan 8.360 nan 0.000 0.458 100 E N 0.348 120.430 120.200 -0.197 0.000 2.002 100 E HA -0.164 4.179 4.350 -0.011 0.000 0.205 100 E C 1.235 177.463 176.600 -0.621 0.000 1.020 100 E CA 0.546 56.754 56.400 -0.319 0.000 0.856 100 E CB -0.140 29.407 29.700 -0.256 0.000 0.788 100 E HN 0.062 nan 8.360 nan 0.000 0.477 101 L N 1.355 122.257 121.223 -0.536 0.000 3.168 101 L HA -0.037 4.296 4.340 -0.011 0.000 0.253 101 L C 0.845 177.574 176.870 -0.236 0.000 1.384 101 L CA 1.079 55.638 54.840 -0.468 0.000 1.131 101 L CB -0.687 41.237 42.059 -0.225 0.000 1.552 101 L HN 0.239 nan 8.230 nan 0.000 0.431 102 R N -0.664 119.705 120.500 -0.219 0.000 2.771 102 R HA 0.146 4.479 4.340 -0.011 0.000 0.177 102 R C 1.406 177.705 176.300 -0.001 0.000 0.937 102 R CA 0.290 56.347 56.100 -0.072 0.000 1.536 102 R CB -0.014 30.247 30.300 -0.065 0.000 1.696 102 R HN 0.229 nan 8.270 nan 0.000 0.550 103 R N -0.332 120.156 120.500 -0.020 0.000 2.313 103 R HA 0.191 4.524 4.340 -0.011 0.000 0.199 103 R C 0.898 177.407 176.300 0.348 0.000 0.958 103 R CA 1.009 57.190 56.100 0.135 0.000 1.047 103 R CB -0.015 30.306 30.300 0.035 0.000 0.955 103 R HN 0.496 nan 8.270 nan 0.000 0.481 104 H N -0.848 118.270 119.070 0.079 0.000 2.406 104 H HA 0.051 4.599 4.556 -0.013 0.000 0.304 104 H C 2.102 177.473 175.328 0.071 0.000 1.042 104 H CA 0.344 56.443 56.048 0.086 0.000 1.360 104 H CB 0.368 30.162 29.762 0.054 0.000 1.448 104 H HN -0.122 nan 8.280 nan 0.000 0.553 105 V N 1.398 121.427 119.914 0.192 0.000 2.357 105 V HA -0.304 3.809 4.120 -0.011 0.000 0.257 105 V C 2.294 178.458 176.094 0.117 0.000 1.082 105 V CA 1.818 64.191 62.300 0.122 0.000 1.078 105 V CB -0.639 31.231 31.823 0.078 0.000 0.663 105 V HN 0.233 nan 8.190 nan 0.000 0.455 106 V N -1.062 118.922 119.914 0.118 0.000 2.300 106 V HA -0.108 4.005 4.120 -0.011 0.000 0.241 106 V C 2.228 178.252 176.094 -0.117 0.000 1.034 106 V CA 1.454 63.775 62.300 0.035 0.000 1.021 106 V CB -0.587 31.276 31.823 0.067 0.000 0.662 106 V HN 0.449 nan 8.190 nan 0.000 0.458 107 L N 1.089 122.243 121.223 -0.115 0.000 1.976 107 L HA -0.186 4.147 4.340 -0.011 0.000 0.223 107 L C 2.126 179.000 176.870 0.005 0.000 1.081 107 L CA 2.389 57.132 54.840 -0.161 0.000 0.784 107 L CB -0.663 41.475 42.059 0.132 0.000 0.896 107 L HN 0.268 nan 8.230 nan 0.000 0.438 108 V N 0.498 120.463 119.914 0.086 0.000 3.519 108 V HA -0.135 3.978 4.120 -0.011 0.000 0.272 108 V C 2.162 178.327 176.094 0.118 0.000 1.238 108 V CA 1.171 63.535 62.300 0.105 0.000 1.194 108 V CB -0.803 31.088 31.823 0.113 0.000 0.923 108 V HN 0.533 nan 8.190 nan 0.000 0.517 109 E N -1.312 118.971 120.200 0.138 0.000 2.288 109 E HA -0.061 4.282 4.350 -0.011 0.000 0.200 109 E C 1.789 178.538 176.600 0.249 0.000 0.880 109 E CA 0.153 56.657 56.400 0.174 0.000 0.971 109 E CB 0.073 29.884 29.700 0.185 0.000 0.954 109 E HN 0.553 nan 8.360 nan 0.000 0.489 110 W N 1.589 122.861 121.300 -0.046 0.000 2.332 110 W HA -0.120 4.528 4.660 -0.021 0.000 0.321 110 W C 2.099 178.662 176.519 0.073 0.000 1.219 110 W CA 1.021 58.362 57.345 -0.007 0.000 1.277 110 W CB -0.778 28.635 29.460 -0.079 0.000 1.161 110 W HN 0.117 nan 8.180 nan 0.000 0.476 111 L N -0.069 121.326 121.223 0.288 0.000 2.651 111 L HA -0.177 4.157 4.340 -0.011 0.000 0.236 111 L C 1.766 178.784 176.870 0.246 0.000 1.173 111 L CA 0.600 55.557 54.840 0.196 0.000 0.843 111 L CB -1.145 40.950 42.059 0.060 0.000 0.964 111 L HN -0.162 nan 8.230 nan 0.000 0.454 112 V N -2.224 117.804 119.914 0.190 0.000 3.125 112 V HA -0.041 4.073 4.120 -0.011 0.000 0.249 112 V C 2.064 178.220 176.094 0.103 0.000 1.113 112 V CA 0.777 63.158 62.300 0.135 0.000 1.106 112 V CB 0.562 32.444 31.823 0.098 0.000 0.768 112 V HN 0.227 nan 8.190 nan 0.000 0.468 113 V N -0.411 119.554 119.914 0.086 0.000 2.379 113 V HA -0.213 3.900 4.120 -0.011 0.000 0.243 113 V C 2.253 178.374 176.094 0.045 0.000 1.035 113 V CA 2.020 64.323 62.300 0.005 0.000 1.035 113 V CB -0.959 30.792 31.823 -0.119 0.000 0.673 113 V HN 0.633 nan 8.190 nan 0.000 0.457 114 Y N 1.968 122.259 120.300 -0.016 0.000 2.181 114 Y HA -0.277 4.265 4.550 -0.014 0.000 0.284 114 Y C 2.166 178.060 175.900 -0.011 0.000 1.179 114 Y CA 1.551 59.678 58.100 0.044 0.000 1.179 114 Y CB -0.523 38.019 38.460 0.136 0.000 0.973 114 Y HN 0.177 nan 8.280 nan 0.000 0.519 115 A N 0.761 123.694 122.820 0.187 0.000 2.125 115 A HA -0.242 4.071 4.320 -0.011 0.000 0.199 115 A C 2.362 179.892 177.584 -0.089 0.000 1.193 115 A CA 2.864 54.939 52.037 0.064 0.000 0.747 115 A CB -1.700 17.369 19.000 0.115 0.000 0.853 115 A HN 0.784 nan 8.150 nan 0.000 0.513 116 V N -1.398 118.511 119.914 -0.009 0.000 2.311 116 V HA -0.363 3.751 4.120 -0.011 0.000 0.259 116 V C 2.638 178.792 176.094 0.100 0.000 1.086 116 V CA 2.959 65.282 62.300 0.040 0.000 1.078 116 V CB -2.236 29.626 31.823 0.065 0.000 0.668 116 V HN 1.000 nan 8.190 nan 0.000 0.452 117 A N 0.978 123.766 122.820 -0.054 0.000 1.915 117 A HA -0.245 4.068 4.320 -0.011 0.000 0.220 117 A C 2.223 179.427 177.584 -0.634 0.000 1.198 117 A CA 2.836 54.752 52.037 -0.203 0.000 0.647 117 A CB -0.769 18.045 19.000 -0.311 0.000 0.825 117 A HN 0.644 nan 8.150 nan 0.000 0.456 118 I N -2.233 117.725 120.570 -1.020 0.000 2.099 118 I HA -0.312 3.851 4.170 -0.011 0.000 0.239 118 I C 2.424 178.303 176.117 -0.397 0.000 1.066 118 I CA 2.099 62.755 61.300 -1.074 0.000 1.324 118 I CB -0.759 36.852 38.000 -0.649 0.000 1.037 118 I HN 0.587 nan 8.210 nan 0.000 0.401 119 Y N 0.990 121.106 120.300 -0.307 0.000 2.205 119 Y HA -0.351 4.193 4.550 -0.010 0.000 0.277 119 Y C 2.053 177.802 175.900 -0.253 0.000 1.251 119 Y CA 1.849 59.792 58.100 -0.261 0.000 1.154 119 Y CB -0.789 37.477 38.460 -0.324 0.000 0.949 119 Y HN 0.157 nan 8.280 nan 0.000 0.524 120 W N -0.280 120.914 121.300 -0.176 0.000 2.407 120 W HA 0.085 4.737 4.660 -0.013 0.000 0.305 120 W C 2.642 179.122 176.519 -0.066 0.000 1.196 120 W CA 1.450 58.660 57.345 -0.225 0.000 1.311 120 W CB -0.966 28.113 29.460 -0.636 0.000 1.135 120 W HN 0.126 nan 8.180 nan 0.000 0.514 121 G N -0.815 108.087 108.800 0.169 0.000 3.210 121 G HA2 0.298 4.251 3.960 -0.011 0.000 0.220 121 G HA3 0.298 4.251 3.960 -0.011 0.000 0.220 121 G C 0.906 175.889 174.900 0.137 0.000 1.200 121 G CA 0.641 45.928 45.100 0.312 0.000 0.834 121 G HN 0.263 nan 8.290 nan 0.000 0.524 122 A N -0.835 121.966 122.820 -0.032 0.000 1.757 122 A HA 0.445 4.759 4.320 -0.011 0.000 0.205 122 A C 1.600 179.082 177.584 -0.170 0.000 1.791 122 A CA 0.995 52.982 52.037 -0.085 0.000 1.282 122 A CB 0.013 18.923 19.000 -0.150 0.000 1.297 122 A HN 0.243 nan 8.150 nan 0.000 0.422 123 S N -1.504 113.946 115.700 -0.416 0.000 2.593 123 S HA 0.498 4.961 4.470 -0.011 0.000 0.236 123 S C 0.329 174.641 174.600 -0.481 0.000 0.991 123 S CA -0.167 57.728 58.200 -0.509 0.000 0.963 123 S CB -0.255 62.523 63.200 -0.703 0.000 0.865 123 S HN 0.383 nan 8.310 nan 0.000 0.488 124 F N 0.048 119.694 119.950 -0.507 0.000 2.007 124 F HA 0.444 4.966 4.527 -0.008 0.000 0.214 124 F C 0.260 175.928 175.800 -0.220 0.000 1.245 124 F CA -0.490 57.286 58.000 -0.374 0.000 1.293 124 F CB -0.216 38.613 39.000 -0.284 0.000 1.849 124 F HN 0.092 nan 8.300 nan 0.000 0.222 125 F N 0.849 120.878 119.950 0.131 0.000 2.754 125 F HA -0.007 4.513 4.527 -0.012 0.000 0.298 125 F C 1.837 177.654 175.800 0.028 0.000 1.234 125 F CA 0.920 58.963 58.000 0.071 0.000 1.460 125 F CB -1.304 37.807 39.000 0.185 0.000 1.120 125 F HN 0.024 nan 8.300 nan 0.000 0.592 126 T N -1.806 112.817 114.554 0.115 0.000 3.042 126 T HA -0.032 4.311 4.350 -0.011 0.000 0.245 126 T C 1.791 176.463 174.700 -0.047 0.000 1.029 126 T CA 0.488 62.648 62.100 0.099 0.000 1.120 126 T CB 0.230 69.191 68.868 0.156 0.000 0.917 126 T HN 0.312 nan 8.240 nan 0.000 0.467 127 E N 0.569 120.682 120.200 -0.145 0.000 2.473 127 E HA 0.092 4.436 4.350 -0.011 0.000 0.204 127 E C 1.974 178.415 176.600 -0.265 0.000 0.994 127 E CA -0.048 56.241 56.400 -0.186 0.000 0.945 127 E CB 0.260 29.843 29.700 -0.194 0.000 0.990 127 E HN 0.400 nan 8.360 nan 0.000 0.493 128 Q N 0.792 120.370 119.800 -0.369 0.000 2.230 128 Q HA -0.171 4.162 4.340 -0.011 0.000 0.202 128 Q C 1.189 177.022 176.000 -0.278 0.000 0.963 128 Q CA 1.519 57.059 55.803 -0.439 0.000 0.866 128 Q CB 0.058 28.377 28.738 -0.698 0.000 0.931 128 Q HN 0.083 nan 8.270 nan 0.000 0.452 129 D N -0.883 119.369 120.400 -0.248 0.000 2.378 129 D HA -0.022 4.611 4.640 -0.011 0.000 0.227 129 D C 1.310 177.363 176.300 -0.412 0.000 1.012 129 D CA 0.971 54.793 54.000 -0.296 0.000 0.905 129 D CB -0.089 40.492 40.800 -0.364 0.000 0.895 129 D HN 0.413 nan 8.370 nan 0.000 0.532 130 G N -1.593 107.068 108.800 -0.231 0.000 2.796 130 G HA2 -0.083 3.870 3.960 -0.011 0.000 0.210 130 G HA3 -0.083 3.870 3.960 -0.011 0.000 0.210 130 G C 1.438 176.312 174.900 -0.043 0.000 1.146 130 G CA 0.542 45.573 45.100 -0.116 0.000 0.779 130 G HN 0.298 nan 8.290 nan 0.000 0.535 131 T N -1.595 112.925 114.554 -0.057 0.000 3.044 131 T HA 0.005 4.348 4.350 -0.011 0.000 0.255 131 T C 1.637 176.399 174.700 0.102 0.000 1.073 131 T CA 0.361 62.456 62.100 -0.009 0.000 1.125 131 T CB -0.263 68.564 68.868 -0.067 0.000 0.908 131 T HN 0.458 nan 8.240 nan 0.000 0.480 132 W N 0.716 121.907 121.300 -0.181 0.000 2.381 132 W HA -0.144 4.510 4.660 -0.010 0.000 0.301 132 W C 2.127 178.622 176.519 -0.040 0.000 1.205 132 W CA 0.800 58.065 57.345 -0.135 0.000 1.285 132 W CB -0.173 29.182 29.460 -0.175 0.000 1.133 132 W HN 0.372 nan 8.180 nan 0.000 0.521 133 H N -0.082 118.964 119.070 -0.040 0.000 2.353 133 H HA -0.172 4.378 4.556 -0.011 0.000 0.298 133 H C 1.495 176.731 175.328 -0.154 0.000 1.103 133 H CA 1.448 57.415 56.048 -0.134 0.000 1.293 133 H CB -0.552 29.150 29.762 -0.100 0.000 1.372 133 H HN 0.008 nan 8.280 nan 0.000 0.501 134 M N 1.413 121.034 119.600 0.035 0.000 3.376 134 M HA 0.071 4.544 4.480 -0.011 0.000 0.218 134 M C 0.922 177.187 176.300 -0.057 0.000 1.295 134 M CA 0.170 55.459 55.300 -0.018 0.000 1.386 134 M CB -1.056 31.545 32.600 0.002 0.000 1.205 134 M HN 0.405 nan 8.290 nan 0.000 0.496 135 T N -4.003 110.456 114.554 -0.159 0.000 3.471 135 T HA 0.264 4.607 4.350 -0.011 0.000 0.165 135 T C 0.455 174.995 174.700 -0.267 0.000 0.879 135 T CA -0.210 61.769 62.100 -0.202 0.000 0.931 135 T CB 0.447 69.121 68.868 -0.322 0.000 1.172 135 T HN 0.004 nan 8.240 nan 0.000 0.290 136 V N 2.871 122.486 119.914 -0.499 0.000 2.732 136 V HA 0.408 4.521 4.120 -0.011 0.000 0.297 136 V C 0.680 176.644 176.094 -0.216 0.000 1.060 136 V CA -0.503 61.582 62.300 -0.357 0.000 1.038 136 V CB 1.006 32.547 31.823 -0.471 0.000 1.003 136 V HN 0.494 nan 8.190 nan 0.000 0.481 137 I N 5.178 125.678 120.570 -0.117 0.000 2.528 137 I HA 0.168 4.332 4.170 -0.011 0.000 0.276 137 I C 0.601 176.699 176.117 -0.031 0.000 1.056 137 I CA -0.106 61.156 61.300 -0.064 0.000 1.858 137 I CB -0.911 37.066 38.000 -0.039 0.000 1.448 137 I HN 0.572 nan 8.210 nan 0.000 0.776 138 R N 1.842 122.318 120.500 -0.040 0.000 2.849 138 R HA -0.236 4.098 4.340 -0.011 0.000 0.171 138 R C 0.347 176.697 176.300 0.082 0.000 1.246 138 R CA 0.447 56.571 56.100 0.041 0.000 1.112 138 R CB -0.226 30.123 30.300 0.083 0.000 2.877 138 R HN 0.497 nan 8.270 nan 0.000 0.254 139 D N 1.066 121.541 120.400 0.125 0.000 2.306 139 D HA 0.114 4.747 4.640 -0.011 0.000 0.239 139 D C 0.366 176.762 176.300 0.161 0.000 1.105 139 D CA 1.347 55.424 54.000 0.128 0.000 0.950 139 D CB 0.428 41.280 40.800 0.086 0.000 1.036 139 D HN 0.598 nan 8.370 nan 0.000 0.428 140 T N -0.550 114.143 114.554 0.231 0.000 2.742 140 T HA 0.264 4.607 4.350 -0.011 0.000 0.282 140 T C -0.357 174.533 174.700 0.317 0.000 1.025 140 T CA -0.695 61.589 62.100 0.306 0.000 1.020 140 T CB 1.184 70.292 68.868 0.400 0.000 1.317 140 T HN -0.025 nan 8.240 nan 0.000 0.538 141 D N 0.171 120.702 120.400 0.218 0.000 2.332 141 D HA 0.080 4.713 4.640 -0.011 0.000 0.244 141 D C -0.206 175.793 176.300 -0.502 0.000 1.136 141 D CA 0.594 54.327 54.000 -0.446 0.000 0.884 141 D CB -0.142 40.395 40.800 -0.437 0.000 0.906 141 D HN 0.375 nan 8.370 nan 0.000 0.520 142 F N 0.887 120.921 119.950 0.140 0.000 2.855 142 F HA 0.079 4.599 4.527 -0.011 0.000 0.317 142 F C 1.438 177.562 175.800 0.540 0.000 1.169 142 F CA -0.629 57.559 58.000 0.313 0.000 1.299 142 F CB 0.266 39.447 39.000 0.301 0.000 0.962 142 F HN -0.235 nan 8.300 nan 0.000 0.506 143 T N -2.087 112.874 114.554 0.677 0.000 2.771 143 T HA 0.215 4.558 4.350 -0.011 0.000 0.290 143 T C -1.457 173.691 174.700 0.747 0.000 1.005 143 T CA -1.520 61.083 62.100 0.838 0.000 0.944 143 T CB 0.979 70.430 68.868 0.972 0.000 1.147 143 T HN -0.154 nan 8.240 nan 0.000 0.534 144 P HA -0.151 nan 4.420 nan 0.000 0.208 144 P C 1.902 179.385 177.300 0.304 0.000 1.195 144 P CA 1.496 64.921 63.100 0.542 0.000 0.927 144 P CB -0.483 31.193 31.700 -0.040 0.000 0.778 145 S N -1.421 114.240 115.700 -0.066 0.000 2.374 145 S HA -0.255 4.208 4.470 -0.011 0.000 0.227 145 S C 2.074 176.799 174.600 0.209 0.000 1.037 145 S CA 1.409 59.643 58.200 0.058 0.000 1.024 145 S CB -1.329 61.782 63.200 -0.147 0.000 0.861 145 S HN 0.258 nan 8.310 nan 0.000 0.456 146 H N -0.880 118.278 119.070 0.148 0.000 2.489 146 H HA 0.029 4.578 4.556 -0.012 0.000 0.293 146 H C 1.958 177.373 175.328 0.144 0.000 1.066 146 H CA 1.113 57.207 56.048 0.077 0.000 1.305 146 H CB 0.107 29.942 29.762 0.122 0.000 1.386 146 H HN 0.315 nan 8.280 nan 0.000 0.551 147 I N 0.646 121.436 120.570 0.368 0.000 2.703 147 I HA -0.097 4.067 4.170 -0.011 0.000 0.259 147 I C 1.259 177.515 176.117 0.231 0.000 1.151 147 I CA 1.065 62.549 61.300 0.306 0.000 1.470 147 I CB -0.054 38.086 38.000 0.233 0.000 1.112 147 I HN 0.255 nan 8.210 nan 0.000 0.437 148 I N -0.126 120.584 120.570 0.234 0.000 3.810 148 I HA 0.012 4.175 4.170 -0.011 0.000 0.322 148 I C 1.682 177.895 176.117 0.160 0.000 1.288 148 I CA 0.177 61.559 61.300 0.136 0.000 1.143 148 I CB -0.017 38.044 38.000 0.101 0.000 1.012 148 I HN 0.250 nan 8.210 nan 0.000 0.423 149 E N 1.381 121.705 120.200 0.207 0.000 2.694 149 E HA 0.066 4.409 4.350 -0.011 0.000 0.224 149 E C 1.748 178.335 176.600 -0.022 0.000 1.068 149 E CA -0.210 56.284 56.400 0.157 0.000 1.043 149 E CB -0.296 29.494 29.700 0.150 0.000 2.367 149 E HN 0.200 nan 8.360 nan 0.000 0.565 150 F N 0.001 119.746 119.950 -0.342 0.000 2.214 150 F HA -0.284 4.236 4.527 -0.012 0.000 0.302 150 F C 1.680 177.016 175.800 -0.773 0.000 1.063 150 F CA 1.263 58.881 58.000 -0.636 0.000 1.319 150 F CB 0.126 38.731 39.000 -0.658 0.000 1.046 150 F HN 0.293 nan 8.300 nan 0.000 0.505 151 Y N -3.077 117.232 120.300 0.016 0.000 2.607 151 Y HA 0.092 4.635 4.550 -0.012 0.000 0.276 151 Y C 1.935 177.812 175.900 -0.039 0.000 1.117 151 Y CA 0.025 58.091 58.100 -0.056 0.000 1.273 151 Y CB -0.252 38.158 38.460 -0.083 0.000 1.282 151 Y HN -0.155 nan 8.280 nan 0.000 0.514 152 M N -1.248 118.427 119.600 0.125 0.000 2.119 152 M HA -0.064 4.409 4.480 -0.011 0.000 0.205 152 M C 2.360 178.738 176.300 0.130 0.000 1.285 152 M CA 0.994 56.344 55.300 0.082 0.000 1.160 152 M CB -0.781 31.843 32.600 0.040 0.000 1.039 152 M HN 0.122 nan 8.290 nan 0.000 0.439 153 S N -0.139 115.680 115.700 0.198 0.000 2.444 153 S HA -0.274 4.189 4.470 -0.011 0.000 0.274 153 S C 1.768 176.674 174.600 0.510 0.000 1.130 153 S CA 2.210 60.651 58.200 0.402 0.000 1.243 153 S CB -0.749 62.708 63.200 0.428 0.000 1.166 153 S HN 0.401 nan 8.310 nan 0.000 0.439 154 Y N 1.213 121.596 120.300 0.139 0.000 2.036 154 Y HA -0.096 4.447 4.550 -0.011 0.000 0.273 154 Y C -0.081 175.706 175.900 -0.188 0.000 1.135 154 Y CA 1.072 59.158 58.100 -0.023 0.000 1.106 154 Y CB -1.610 36.805 38.460 -0.075 0.000 0.976 154 Y HN 0.348 nan 8.280 nan 0.000 0.483 155 P HA -0.222 nan 4.420 nan 0.000 0.216 155 P C 1.370 178.627 177.300 -0.072 0.000 1.150 155 P CA 1.692 64.759 63.100 -0.055 0.000 0.843 155 P CB -0.159 31.523 31.700 -0.029 0.000 0.787 156 I N -1.789 118.782 120.570 0.003 0.000 2.181 156 I HA -0.293 3.870 4.170 -0.011 0.000 0.247 156 I C 2.021 178.121 176.117 -0.028 0.000 1.081 156 I CA 1.979 63.256 61.300 -0.039 0.000 1.340 156 I CB -0.409 37.605 38.000 0.023 0.000 1.036 156 I HN 0.131 nan 8.210 nan 0.000 0.417 157 Y N -2.573 117.685 120.300 -0.071 0.000 2.500 157 Y HA 0.331 4.874 4.550 -0.012 0.000 0.246 157 Y C 1.970 177.848 175.900 -0.036 0.000 1.146 157 Y CA 0.182 58.229 58.100 -0.088 0.000 1.230 157 Y CB -0.619 37.789 38.460 -0.086 0.000 1.214 157 Y HN -0.104 nan 8.280 nan 0.000 0.526 158 S N 1.584 116.973 115.700 -0.519 0.000 2.402 158 S HA -0.217 4.246 4.470 -0.011 0.000 0.233 158 S C 1.716 176.211 174.600 -0.174 0.000 1.030 158 S CA 2.326 60.265 58.200 -0.435 0.000 1.003 158 S CB -0.625 62.404 63.200 -0.285 0.000 0.813 158 S HN 0.594 nan 8.310 nan 0.000 0.477 159 I N 0.766 121.278 120.570 -0.097 0.000 2.113 159 I HA -0.226 3.937 4.170 -0.011 0.000 0.238 159 I C 2.697 178.868 176.117 0.090 0.000 1.070 159 I CA 1.480 62.774 61.300 -0.010 0.000 1.332 159 I CB -0.804 37.192 38.000 -0.007 0.000 1.044 159 I HN 0.276 nan 8.210 nan 0.000 0.402 160 M N 1.152 120.807 119.600 0.091 0.000 2.513 160 M HA -0.388 4.085 4.480 -0.011 0.000 0.256 160 M C 2.651 179.162 176.300 0.352 0.000 1.061 160 M CA 2.713 58.105 55.300 0.154 0.000 1.065 160 M CB -0.893 31.845 32.600 0.230 0.000 1.279 160 M HN 0.530 nan 8.290 nan 0.000 0.453 161 A N 0.238 123.290 122.820 0.385 0.000 1.842 161 A HA -0.193 4.121 4.320 -0.011 0.000 0.217 161 A C 1.989 179.685 177.584 0.186 0.000 1.206 161 A CA 2.894 55.103 52.037 0.286 0.000 0.630 161 A CB -1.584 17.555 19.000 0.232 0.000 0.839 161 A HN 0.588 nan 8.150 nan 0.000 0.447 162 V N -2.010 117.939 119.914 0.058 0.000 3.061 162 V HA -0.083 4.030 4.120 -0.011 0.000 0.269 162 V C 1.741 177.987 176.094 0.253 0.000 1.154 162 V CA 2.227 64.516 62.300 -0.018 0.000 1.168 162 V CB -1.548 30.176 31.823 -0.165 0.000 0.758 162 V HN 0.573 nan 8.190 nan 0.000 0.530 163 G N -0.564 108.533 108.800 0.496 0.000 2.742 163 G HA2 0.310 4.263 3.960 -0.011 0.000 0.204 163 G HA3 0.310 4.263 3.960 -0.011 0.000 0.204 163 G C 1.369 176.604 174.900 0.559 0.000 1.126 163 G CA 0.310 45.860 45.100 0.751 0.000 0.829 163 G HN 0.873 nan 8.290 nan 0.000 0.574 164 A N 0.001 123.278 122.820 0.763 0.000 2.215 164 A HA 0.430 4.743 4.320 -0.011 0.000 0.208 164 A C 1.193 178.953 177.584 0.294 0.000 1.296 164 A CA 1.009 53.331 52.037 0.476 0.000 0.918 164 A CB -0.819 18.551 19.000 0.617 0.000 0.806 164 A HN 0.843 nan 8.150 nan 0.000 0.490 165 F N -4.924 115.104 119.950 0.130 0.000 2.637 165 F HA 0.258 4.777 4.527 -0.013 0.000 0.342 165 F C 1.038 176.959 175.800 0.202 0.000 0.822 165 F CA -0.097 57.944 58.000 0.068 0.000 1.046 165 F CB 0.053 39.051 39.000 -0.004 0.000 0.921 165 F HN 0.014 nan 8.300 nan 0.000 0.649 166 F N 1.173 121.266 119.950 0.238 0.000 2.234 166 F HA -0.054 4.465 4.527 -0.013 0.000 0.299 166 F C 2.327 178.082 175.800 -0.075 0.000 1.087 166 F CA 1.622 59.638 58.000 0.026 0.000 1.340 166 F CB -0.809 38.368 39.000 0.296 0.000 1.031 166 F HN 0.320 nan 8.300 nan 0.000 0.500 167 Y N 0.392 120.618 120.300 -0.123 0.000 2.130 167 Y HA 0.009 4.552 4.550 -0.013 0.000 0.287 167 Y C 2.324 178.054 175.900 -0.282 0.000 1.124 167 Y CA 1.584 59.468 58.100 -0.361 0.000 1.118 167 Y CB -1.082 36.953 38.460 -0.708 0.000 0.994 167 Y HN -0.069 nan 8.280 nan 0.000 0.497 168 A N 0.869 123.820 122.820 0.219 0.000 2.076 168 A HA -0.188 4.126 4.320 -0.011 0.000 0.220 168 A C 2.266 179.938 177.584 0.148 0.000 1.160 168 A CA 1.863 54.051 52.037 0.252 0.000 0.653 168 A CB -0.711 18.507 19.000 0.362 0.000 0.801 168 A HN 0.465 nan 8.150 nan 0.000 0.455 169 K N 0.101 120.428 120.400 -0.122 0.000 2.211 169 K HA -0.034 4.279 4.320 -0.011 0.000 0.201 169 K C -0.143 176.321 176.600 -0.227 0.000 1.052 169 K CA 1.526 57.725 56.287 -0.147 0.000 0.973 169 K CB 0.015 32.291 32.500 -0.373 0.000 0.766 169 K HN 0.468 nan 8.250 nan 0.000 0.466 170 T N -0.888 113.447 114.554 -0.366 0.000 3.331 170 T HA 0.530 4.874 4.350 -0.011 0.000 0.381 170 T C 0.074 174.437 174.700 -0.562 0.000 1.656 170 T CA -0.761 61.045 62.100 -0.491 0.000 1.453 170 T CB 0.785 69.236 68.868 -0.695 0.000 1.066 170 T HN 0.168 nan 8.240 nan 0.000 0.655 171 R N 0.456 120.666 120.500 -0.483 0.000 2.496 171 R HA 0.139 4.472 4.340 -0.011 0.000 0.034 171 R C -0.938 175.148 176.300 -0.357 0.000 0.510 171 R CA -0.029 55.751 56.100 -0.533 0.000 0.906 171 R CB -0.207 29.515 30.300 -0.962 0.000 0.836 171 R HN 0.530 nan 8.270 nan 0.000 0.579 172 I N 1.231 121.643 120.570 -0.263 0.000 2.752 172 I HA 0.287 4.450 4.170 -0.011 0.000 0.295 172 I C -1.739 174.264 176.117 -0.190 0.000 1.219 172 I CA -2.211 58.982 61.300 -0.179 0.000 1.030 172 I CB 2.716 40.607 38.000 -0.181 0.000 1.259 172 I HN -0.208 nan 8.210 nan 0.000 0.423 173 P HA -0.233 nan 4.420 nan 0.000 0.202 173 P C 1.685 178.939 177.300 -0.077 0.000 1.171 173 P CA 1.406 64.439 63.100 -0.112 0.000 0.925 173 P CB 0.076 31.723 31.700 -0.089 0.000 0.760 174 Y N 0.537 120.658 120.300 -0.298 0.000 2.150 174 Y HA -0.251 4.292 4.550 -0.013 0.000 0.264 174 Y C 1.306 177.173 175.900 -0.055 0.000 1.278 174 Y CA 0.932 58.879 58.100 -0.255 0.000 1.089 174 Y CB -0.905 37.289 38.460 -0.443 0.000 0.903 174 Y HN -0.181 nan 8.280 nan 0.000 0.513 175 F N 1.377 121.304 119.950 -0.038 0.000 2.685 175 F HA 0.345 4.864 4.527 -0.013 0.000 0.349 175 F C 0.490 176.201 175.800 -0.147 0.000 1.294 175 F CA -0.396 57.492 58.000 -0.187 0.000 1.201 175 F CB -0.407 38.477 39.000 -0.192 0.000 1.615 175 F HN 0.087 nan 8.300 nan 0.000 0.674 176 A N 0.000 122.852 122.820 0.053 0.000 2.254 176 A HA 0.000 4.313 4.320 -0.011 0.000 0.244 176 A CA 0.000 52.047 52.037 0.017 0.000 0.836 176 A CB 0.000 19.007 19.000 0.011 0.000 0.831 176 A HN 0.000 nan 8.150 nan 0.000 0.486