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 2a3w_1_G 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 0.000 175.291 175.328 -0.062 0.000 0.993 1 H CA 0.000 56.017 56.048 -0.052 0.000 1.023 1 H CB 0.000 29.721 29.762 -0.069 0.000 1.292 2 T N 2.082 116.693 114.554 0.095 0.000 2.991 2 T HA 0.131 4.480 4.350 -0.001 0.000 0.303 2 T C -1.252 173.424 174.700 -0.041 0.000 1.015 2 T CA -0.630 61.492 62.100 0.036 0.000 1.007 2 T CB 2.908 71.854 68.868 0.131 0.000 1.034 2 T HN 0.111 nan 8.240 nan 0.000 0.446 3 D N 3.025 123.387 120.400 -0.064 0.000 2.352 3 D HA 0.183 4.822 4.640 -0.001 0.000 0.245 3 D C 0.129 176.311 176.300 -0.197 0.000 1.224 3 D CA -0.600 53.338 54.000 -0.103 0.000 0.879 3 D CB 0.793 41.569 40.800 -0.041 0.000 1.057 3 D HN 0.162 nan 8.370 nan 0.000 0.491 4 L N 2.829 123.802 121.223 -0.416 0.000 2.741 4 L HA 0.174 4.514 4.340 -0.001 0.000 0.237 4 L C 0.440 177.173 176.870 -0.228 0.000 1.178 4 L CA -0.025 54.447 54.840 -0.614 0.000 0.973 4 L CB -0.899 40.223 42.059 -1.561 0.000 1.255 4 L HN 0.230 nan 8.230 nan 0.000 0.498 5 S N 0.563 116.256 115.700 -0.012 0.000 2.626 5 S HA 0.275 4.744 4.470 -0.001 0.000 0.303 5 S C 1.427 176.090 174.600 0.105 0.000 1.256 5 S CA 0.730 59.023 58.200 0.154 0.000 1.069 5 S CB 0.022 63.282 63.200 0.099 0.000 0.807 5 S HN 0.698 nan 8.310 nan 0.000 0.500 6 G N 2.681 111.558 108.800 0.128 0.000 2.153 6 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.252 6 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.252 6 G C -0.168 174.749 174.900 0.028 0.000 0.994 6 G CA 0.455 45.577 45.100 0.037 0.000 0.698 6 G HN 0.619 nan 8.290 nan 0.000 0.521 7 K N -0.806 119.664 120.400 0.118 0.000 2.395 7 K HA 0.762 5.081 4.320 -0.001 0.000 0.247 7 K C -0.024 176.694 176.600 0.196 0.000 0.973 7 K CA -0.561 55.770 56.287 0.073 0.000 0.828 7 K CB 3.091 35.564 32.500 -0.044 0.000 1.272 7 K HN 0.587 nan 8.250 nan 0.000 0.439 8 V N -1.686 118.293 119.914 0.108 0.000 3.001 8 V HA 0.600 4.719 4.120 -0.001 0.000 0.314 8 V C -0.917 175.221 176.094 0.073 0.000 1.099 8 V CA -1.072 61.340 62.300 0.188 0.000 0.989 8 V CB 1.122 33.108 31.823 0.272 0.000 1.040 8 V HN 0.485 nan 8.190 nan 0.000 0.434 9 F N 1.533 121.636 119.950 0.256 0.000 2.420 9 F HA 0.623 5.149 4.527 -0.001 0.000 0.352 9 F C 0.389 176.172 175.800 -0.029 0.000 1.108 9 F CA -0.669 57.312 58.000 -0.032 0.000 1.162 9 F CB 1.509 40.451 39.000 -0.096 0.000 1.118 9 F HN 0.319 nan 8.300 nan 0.000 0.510 10 V N 5.406 125.319 119.914 -0.002 0.000 2.328 10 V HA 0.255 4.374 4.120 -0.001 0.000 0.278 10 V C -0.539 175.388 176.094 -0.279 0.000 1.021 10 V CA -0.783 61.508 62.300 -0.015 0.000 0.838 10 V CB 0.565 32.379 31.823 -0.015 0.000 0.999 10 V HN 0.413 nan 8.190 nan 0.000 0.447 11 F N 6.657 126.616 119.950 0.015 0.000 2.351 11 F HA 0.401 4.927 4.527 -0.001 0.000 0.362 11 F C -1.671 174.018 175.800 -0.184 0.000 1.131 11 F CA -2.321 55.626 58.000 -0.088 0.000 1.187 11 F CB 1.031 40.042 39.000 0.018 0.000 1.434 11 F HN 0.391 nan 8.300 nan 0.000 0.553 12 P HA 0.037 nan 4.420 nan 0.000 0.249 12 P C -0.645 176.635 177.300 -0.034 0.000 1.229 12 P CA 0.322 63.327 63.100 -0.157 0.000 0.788 12 P CB 0.284 31.789 31.700 -0.324 0.000 1.072 13 R N -1.925 118.584 120.500 0.015 0.000 2.663 13 R HA 0.430 4.769 4.340 -0.001 0.000 0.267 13 R C -1.029 175.292 176.300 0.034 0.000 1.038 13 R CA -0.952 55.182 56.100 0.057 0.000 0.886 13 R CB 0.861 31.262 30.300 0.168 0.000 1.249 13 R HN -0.246 nan 8.270 nan 0.000 0.463 14 E N 1.729 121.932 120.200 0.004 0.000 2.376 14 E HA 0.250 4.599 4.350 -0.001 0.000 0.266 14 E C -0.871 175.751 176.600 0.036 0.000 1.009 14 E CA 0.194 56.593 56.400 -0.002 0.000 0.902 14 E CB 0.673 30.364 29.700 -0.014 0.000 0.972 14 E HN 0.685 nan 8.360 nan 0.000 0.439 15 S N 1.879 117.602 115.700 0.038 0.000 2.672 15 S HA 0.211 4.680 4.470 -0.001 0.000 0.271 15 S C -0.464 174.167 174.600 0.052 0.000 1.171 15 S CA -0.738 57.497 58.200 0.058 0.000 0.817 15 S CB 1.461 64.716 63.200 0.091 0.000 1.150 15 S HN 0.349 nan 8.310 nan 0.000 0.478 16 V N 0.557 120.518 119.914 0.079 0.000 3.376 16 V HA 0.336 4.456 4.120 -0.001 0.000 0.313 16 V C 0.830 177.026 176.094 0.171 0.000 1.393 16 V CA 1.233 63.601 62.300 0.113 0.000 1.125 16 V CB -0.215 31.679 31.823 0.119 0.000 1.037 16 V HN 1.050 nan 8.190 nan 0.000 0.440 17 T N -0.887 113.748 114.554 0.136 0.000 3.125 17 T HA 0.193 4.542 4.350 -0.001 0.000 0.252 17 T C 0.152 174.999 174.700 0.246 0.000 0.981 17 T CA -0.046 62.180 62.100 0.210 0.000 1.069 17 T CB 0.206 69.174 68.868 0.167 0.000 1.091 17 T HN 0.388 nan 8.240 nan 0.000 0.460 18 D N 3.493 123.996 120.400 0.171 0.000 2.401 18 D HA 0.228 4.867 4.640 -0.001 0.000 0.254 18 D C 0.049 176.477 176.300 0.214 0.000 1.192 18 D CA 0.487 54.597 54.000 0.183 0.000 0.885 18 D CB 0.301 41.224 40.800 0.205 0.000 1.147 18 D HN 0.621 nan 8.370 nan 0.000 0.478 19 H N -1.635 117.450 119.070 0.026 0.000 2.981 19 H HA 0.515 5.071 4.556 -0.001 0.000 0.327 19 H C -1.705 173.628 175.328 0.009 0.000 1.342 19 H CA -1.003 55.048 56.048 0.005 0.000 1.123 19 H CB 0.427 30.000 29.762 -0.315 0.000 1.851 19 H HN 0.046 nan 8.280 nan 0.000 0.531 20 V N 2.268 122.186 119.914 0.008 0.000 2.487 20 V HA 0.208 4.328 4.120 -0.001 0.000 0.298 20 V C -0.317 175.746 176.094 -0.052 0.000 1.028 20 V CA -0.977 61.201 62.300 -0.203 0.000 0.860 20 V CB 1.381 32.873 31.823 -0.551 0.000 0.991 20 V HN 0.633 nan 8.190 nan 0.000 0.427 21 N N 4.147 122.829 118.700 -0.030 0.000 2.458 21 N HA 0.429 5.169 4.740 -0.001 0.000 0.270 21 N C -0.820 174.697 175.510 0.011 0.000 1.102 21 N CA -0.424 52.635 53.050 0.015 0.000 0.967 21 N CB 1.548 40.045 38.487 0.017 0.000 1.078 21 N HN 0.358 nan 8.380 nan 0.000 0.471 22 L N 3.223 124.445 121.223 -0.002 0.000 2.282 22 L HA 0.507 4.846 4.340 -0.001 0.000 0.288 22 L C 0.038 176.904 176.870 -0.007 0.000 1.033 22 L CA -0.402 54.463 54.840 0.043 0.000 0.807 22 L CB 0.863 42.976 42.059 0.089 0.000 1.209 22 L HN 0.411 nan 8.230 nan 0.000 0.423 23 I N 2.297 122.857 120.570 -0.017 0.000 2.354 23 I HA 0.451 4.620 4.170 -0.001 0.000 0.292 23 I C 0.213 176.303 176.117 -0.046 0.000 0.989 23 I CA -0.192 61.073 61.300 -0.058 0.000 1.188 23 I CB 1.899 39.838 38.000 -0.101 0.000 1.342 23 I HN 0.515 nan 8.210 nan 0.000 0.457 24 T N 5.897 120.441 114.554 -0.018 0.000 2.876 24 T HA 0.513 4.863 4.350 -0.001 0.000 0.289 24 T C -2.184 172.529 174.700 0.021 0.000 1.014 24 T CA -1.646 60.465 62.100 0.019 0.000 0.986 24 T CB 1.676 70.587 68.868 0.072 0.000 1.021 24 T HN 0.443 nan 8.240 nan 0.000 0.458 25 P HA 0.217 nan 4.420 nan 0.000 0.253 25 P C -0.019 177.315 177.300 0.058 0.000 1.508 25 P CA -0.351 62.777 63.100 0.045 0.000 0.883 25 P CB -0.372 31.362 31.700 0.057 0.000 1.519 26 L N 0.444 121.708 121.223 0.069 0.000 2.456 26 L HA 0.124 4.463 4.340 -0.001 0.000 0.277 26 L C 1.082 177.997 176.870 0.076 0.000 1.124 26 L CA 0.795 55.690 54.840 0.091 0.000 0.880 26 L CB -0.052 42.087 42.059 0.134 0.000 1.192 26 L HN -0.075 nan 8.230 nan 0.000 0.463 27 E N 2.983 123.224 120.200 0.068 0.000 2.514 27 E HA 0.118 4.467 4.350 -0.001 0.000 0.215 27 E C -0.126 176.502 176.600 0.047 0.000 0.946 27 E CA -0.025 56.405 56.400 0.050 0.000 1.038 27 E CB 0.670 30.392 29.700 0.037 0.000 1.069 27 E HN 0.566 nan 8.360 nan 0.000 0.503 28 K N 1.954 122.391 120.400 0.061 0.000 2.185 28 K HA 0.297 4.616 4.320 -0.001 0.000 0.269 28 K C -2.670 173.977 176.600 0.079 0.000 0.987 28 K CA -2.105 54.212 56.287 0.050 0.000 0.865 28 K CB 1.531 34.061 32.500 0.050 0.000 1.090 28 K HN -0.153 nan 8.250 nan 0.000 0.450 29 P HA -0.036 nan 4.420 nan 0.000 0.266 29 P C -0.846 176.558 177.300 0.173 0.000 1.195 29 P CA 0.124 63.280 63.100 0.093 0.000 0.768 29 P CB 0.453 32.147 31.700 -0.010 0.000 0.838 30 L N 3.451 124.821 121.223 0.246 0.000 2.290 30 L HA 0.189 4.528 4.340 -0.001 0.000 0.284 30 L C 1.672 178.804 176.870 0.436 0.000 1.078 30 L CA 0.087 55.117 54.840 0.316 0.000 0.815 30 L CB 0.886 43.130 42.059 0.308 0.000 1.162 30 L HN 0.519 nan 8.230 nan 0.000 0.435 31 Q N 1.372 121.402 119.800 0.383 0.000 2.378 31 Q HA 0.242 4.582 4.340 -0.001 0.000 0.229 31 Q C -0.297 175.773 176.000 0.117 0.000 0.882 31 Q CA 0.005 55.985 55.803 0.295 0.000 0.936 31 Q CB 0.772 29.665 28.738 0.258 0.000 1.092 31 Q HN 0.542 nan 8.270 nan 0.000 0.535 32 N N 0.783 119.611 118.700 0.212 0.000 2.235 32 N HA 0.506 5.245 4.740 -0.001 0.000 0.293 32 N C -1.482 174.239 175.510 0.351 0.000 1.083 32 N CA -0.436 52.694 53.050 0.133 0.000 0.801 32 N CB 2.283 40.789 38.487 0.032 0.000 1.559 32 N HN 0.193 nan 8.380 nan 0.000 0.472 33 F N -1.632 118.432 119.950 0.191 0.000 2.713 33 F HA 0.712 5.238 4.527 -0.001 0.000 0.311 33 F C -1.303 174.607 175.800 0.183 0.000 1.141 33 F CA -0.630 57.493 58.000 0.205 0.000 0.939 33 F CB 1.626 40.750 39.000 0.207 0.000 1.325 33 F HN 0.140 nan 8.300 nan 0.000 0.453 34 T N 3.058 117.859 114.554 0.412 0.000 2.916 34 T HA 0.654 5.004 4.350 -0.001 0.000 0.298 34 T C -1.906 173.158 174.700 0.606 0.000 1.031 34 T CA -0.455 61.841 62.100 0.327 0.000 0.993 34 T CB 1.714 70.687 68.868 0.175 0.000 1.045 34 T HN 0.851 nan 8.240 nan 0.000 0.454 35 L N 2.994 124.484 121.223 0.444 0.000 2.376 35 L HA 0.800 5.139 4.340 -0.001 0.000 0.275 35 L C -1.381 175.642 176.870 0.256 0.000 0.987 35 L CA -0.203 54.832 54.840 0.325 0.000 0.828 35 L CB 0.923 43.050 42.059 0.113 0.000 1.249 35 L HN 0.814 nan 8.230 nan 0.000 0.409 36 c N 4.866 123.662 118.600 0.326 0.000 2.634 36 c HA 0.937 5.506 4.570 -0.001 0.000 0.313 36 c C -0.670 173.530 174.090 0.183 0.000 1.198 36 c CA -0.739 55.664 56.329 0.124 0.000 1.605 36 c CB 0.880 43.600 42.510 0.349 0.000 2.196 36 c HN 0.827 nan 8.230 nan 0.000 0.486 37 F N -0.589 119.297 119.950 -0.107 0.000 2.807 37 F HA 0.696 5.222 4.527 -0.002 0.000 0.316 37 F C -1.051 174.713 175.800 -0.061 0.000 1.162 37 F CA -1.241 56.714 58.000 -0.075 0.000 0.910 37 F CB 0.851 39.816 39.000 -0.058 0.000 1.314 37 F HN 0.358 nan 8.300 nan 0.000 0.454 38 R N 1.075 121.757 120.500 0.304 0.000 2.589 38 R HA 0.909 5.248 4.340 -0.001 0.000 0.293 38 R C -1.204 175.461 176.300 0.609 0.000 0.963 38 R CA -1.044 55.314 56.100 0.430 0.000 0.905 38 R CB 2.000 32.569 30.300 0.447 0.000 1.144 38 R HN 1.007 nan 8.270 nan 0.000 0.459 39 A N 2.136 125.294 122.820 0.562 0.000 2.475 39 A HA 0.563 4.882 4.320 -0.001 0.000 0.301 39 A C -2.028 175.691 177.584 0.225 0.000 1.059 39 A CA -0.490 51.837 52.037 0.484 0.000 0.710 39 A CB 1.633 20.929 19.000 0.493 0.000 1.288 39 A HN 0.633 nan 8.150 nan 0.000 0.408 40 Y N 1.243 121.485 120.300 -0.097 0.000 2.317 40 Y HA 0.652 5.201 4.550 -0.001 0.000 0.325 40 Y C -0.526 175.246 175.900 -0.214 0.000 1.066 40 Y CA -0.953 56.865 58.100 -0.470 0.000 1.203 40 Y CB 1.563 39.141 38.460 -1.470 0.000 1.127 40 Y HN 0.896 nan 8.280 nan 0.000 0.451 41 S N 3.362 118.983 115.700 -0.132 0.000 2.546 41 S HA 0.482 4.951 4.470 -0.001 0.000 0.274 41 S C -0.885 173.557 174.600 -0.263 0.000 1.121 41 S CA -0.578 57.404 58.200 -0.365 0.000 0.887 41 S CB 1.011 63.922 63.200 -0.482 0.000 1.094 41 S HN 0.662 nan 8.310 nan 0.000 0.474 42 D N 3.089 123.298 120.400 -0.318 0.000 2.559 42 D HA 0.234 4.873 4.640 -0.001 0.000 0.234 42 D C 0.081 176.440 176.300 0.098 0.000 1.226 42 D CA -0.281 53.615 54.000 -0.173 0.000 0.830 42 D CB -0.328 40.269 40.800 -0.338 0.000 1.028 42 D HN 0.382 nan 8.370 nan 0.000 0.492 43 L N 0.424 121.661 121.223 0.024 0.000 2.416 43 L HA 0.163 4.502 4.340 -0.001 0.000 0.272 43 L C 1.267 178.275 176.870 0.229 0.000 1.161 43 L CA -0.149 54.727 54.840 0.061 0.000 0.845 43 L CB 1.362 43.341 42.059 -0.133 0.000 1.119 43 L HN 0.033 nan 8.230 nan 0.000 0.464 44 S N 1.238 116.989 115.700 0.085 0.000 2.483 44 S HA 0.075 4.544 4.470 -0.001 0.000 0.221 44 S C 0.696 175.246 174.600 -0.083 0.000 1.030 44 S CA -0.162 57.961 58.200 -0.129 0.000 0.925 44 S CB 0.198 63.292 63.200 -0.177 0.000 0.795 44 S HN 0.658 nan 8.310 nan 0.000 0.511 45 R N 1.245 121.746 120.500 0.001 0.000 2.649 45 R HA 0.667 5.007 4.340 -0.001 0.000 0.270 45 R C 0.149 176.455 176.300 0.009 0.000 1.105 45 R CA -0.213 55.885 56.100 -0.003 0.000 1.193 45 R CB 0.158 30.470 30.300 0.020 0.000 1.120 45 R HN 0.055 nan 8.270 nan 0.000 0.561 46 A N 1.071 123.849 122.820 -0.069 0.000 2.483 46 A HA 0.329 4.648 4.320 -0.001 0.000 0.238 46 A C -0.797 176.696 177.584 -0.151 0.000 1.070 46 A CA -0.089 51.798 52.037 -0.250 0.000 0.770 46 A CB -0.325 18.578 19.000 -0.162 0.000 1.008 46 A HN 0.758 nan 8.150 nan 0.000 0.497 47 Y N -0.727 119.316 120.300 -0.427 0.000 2.581 47 Y HA 0.648 5.198 4.550 -0.001 0.000 0.337 47 Y C -0.190 175.530 175.900 -0.300 0.000 1.108 47 Y CA -0.747 57.213 58.100 -0.234 0.000 1.033 47 Y CB 0.805 39.246 38.460 -0.031 0.000 1.318 47 Y HN 0.592 nan 8.280 nan 0.000 0.459 48 S N 1.952 117.776 115.700 0.207 0.000 2.513 48 S HA 0.340 4.809 4.470 -0.001 0.000 0.276 48 S C 0.170 174.903 174.600 0.222 0.000 1.254 48 S CA -0.534 57.827 58.200 0.268 0.000 1.053 48 S CB 0.579 63.936 63.200 0.262 0.000 0.958 48 S HN 0.694 nan 8.310 nan 0.000 0.491 49 L N 4.164 125.515 121.223 0.213 0.000 2.145 49 L HA 0.507 4.846 4.340 -0.001 0.000 0.201 49 L C 0.204 177.041 176.870 -0.055 0.000 1.075 49 L CA 1.252 56.127 54.840 0.058 0.000 0.773 49 L CB -0.665 41.576 42.059 0.303 0.000 0.936 49 L HN 0.801 nan 8.230 nan 0.000 0.451 50 F N -0.431 119.490 119.950 -0.048 0.000 2.653 50 F HA 0.413 4.939 4.527 -0.001 0.000 0.327 50 F C -0.386 175.452 175.800 0.064 0.000 1.195 50 F CA -0.636 57.329 58.000 -0.058 0.000 0.993 50 F CB 1.465 40.439 39.000 -0.042 0.000 1.259 50 F HN -0.244 nan 8.300 nan 0.000 0.478 51 S N 6.144 121.647 115.700 -0.329 0.000 2.530 51 S HA 0.497 4.966 4.470 -0.001 0.000 0.322 51 S C -1.930 172.538 174.600 -0.220 0.000 1.085 51 S CA -0.312 57.798 58.200 -0.150 0.000 1.096 51 S CB 0.619 63.772 63.200 -0.078 0.000 0.988 51 S HN 0.603 nan 8.310 nan 0.000 0.466 52 Y N 5.495 125.686 120.300 -0.182 0.000 2.349 52 Y HA 0.602 5.151 4.550 -0.001 0.000 0.324 52 Y C -1.134 174.758 175.900 -0.013 0.000 1.005 52 Y CA -1.020 57.008 58.100 -0.121 0.000 1.240 52 Y CB 0.629 39.080 38.460 -0.014 0.000 1.117 52 Y HN 0.665 nan 8.280 nan 0.000 0.463 53 N N 2.403 121.145 118.700 0.070 0.000 2.335 53 N HA 0.621 5.361 4.740 -0.001 0.000 0.304 53 N C -0.679 174.917 175.510 0.144 0.000 1.135 53 N CA -0.357 52.772 53.050 0.133 0.000 0.817 53 N CB 1.964 40.512 38.487 0.103 0.000 1.294 53 N HN 0.658 nan 8.380 nan 0.000 0.497 54 T N -1.912 112.742 114.554 0.166 0.000 2.910 54 T HA 0.359 4.708 4.350 -0.001 0.000 0.287 54 T C -0.291 174.321 174.700 -0.148 0.000 1.050 54 T CA -0.905 61.237 62.100 0.071 0.000 1.011 54 T CB 0.950 69.850 68.868 0.054 0.000 1.195 54 T HN 0.127 nan 8.240 nan 0.000 0.540 55 Q N 0.537 119.988 119.800 -0.582 0.000 2.239 55 Q HA 0.280 4.620 4.340 -0.001 0.000 0.286 55 Q C 1.505 177.373 176.000 -0.220 0.000 1.102 55 Q CA 1.836 57.281 55.803 -0.598 0.000 0.936 55 Q CB 0.205 28.572 28.738 -0.619 0.000 1.127 55 Q HN 1.335 nan 8.270 nan 0.000 0.380 56 G N 4.067 112.790 108.800 -0.129 0.000 2.184 56 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.264 56 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.264 56 G C 0.084 174.978 174.900 -0.011 0.000 0.975 56 G CA 0.057 45.126 45.100 -0.053 0.000 0.642 56 G HN 0.496 nan 8.290 nan 0.000 0.536 57 R N 0.685 121.188 120.500 0.004 0.000 2.412 57 R HA 0.368 4.707 4.340 -0.001 0.000 0.304 57 R C -1.084 175.253 176.300 0.060 0.000 1.066 57 R CA -0.750 55.379 56.100 0.047 0.000 0.923 57 R CB 1.291 31.640 30.300 0.083 0.000 1.156 57 R HN 0.299 nan 8.270 nan 0.000 0.513 58 D N 1.649 122.071 120.400 0.037 0.000 2.313 58 D HA 0.068 4.708 4.640 -0.001 0.000 0.247 58 D C 0.087 176.397 176.300 0.017 0.000 1.094 58 D CA 0.204 54.215 54.000 0.018 0.000 0.925 58 D CB 0.699 41.490 40.800 -0.015 0.000 1.188 58 D HN 0.319 nan 8.370 nan 0.000 0.430 59 N N 1.706 120.398 118.700 -0.013 0.000 2.714 59 N HA -0.238 4.502 4.740 -0.001 0.000 0.252 59 N C 0.501 176.049 175.510 0.064 0.000 1.014 59 N CA 0.906 53.934 53.050 -0.038 0.000 0.735 59 N CB -0.983 37.388 38.487 -0.194 0.000 0.924 59 N HN 0.581 nan 8.380 nan 0.000 0.540 60 E N -0.019 120.257 120.200 0.126 0.000 2.106 60 E HA 0.016 4.365 4.350 -0.001 0.000 0.192 60 E C 0.316 176.955 176.600 0.065 0.000 0.984 60 E CA 0.884 57.379 56.400 0.159 0.000 0.806 60 E CB 0.178 30.050 29.700 0.286 0.000 0.750 60 E HN 0.402 nan 8.360 nan 0.000 0.458 61 L N 0.481 121.745 121.223 0.069 0.000 2.596 61 L HA 0.499 4.838 4.340 -0.001 0.000 0.265 61 L C -2.183 174.779 176.870 0.154 0.000 0.962 61 L CA -1.011 53.794 54.840 -0.058 0.000 0.891 61 L CB 1.540 43.258 42.059 -0.569 0.000 1.248 61 L HN 0.048 nan 8.230 nan 0.000 0.410 62 L N 5.867 127.232 121.223 0.237 0.000 2.470 62 L HA 0.778 5.117 4.340 -0.001 0.000 0.268 62 L C -1.540 175.607 176.870 0.462 0.000 0.964 62 L CA -0.354 54.670 54.840 0.307 0.000 0.839 62 L CB 2.369 44.489 42.059 0.102 0.000 1.276 62 L HN 0.327 nan 8.230 nan 0.000 0.403 63 V N 5.378 125.598 119.914 0.511 0.000 2.370 63 V HA 0.433 4.552 4.120 -0.001 0.000 0.279 63 V C -1.146 175.276 176.094 0.547 0.000 1.029 63 V CA -0.422 62.229 62.300 0.586 0.000 0.870 63 V CB 1.054 33.263 31.823 0.643 0.000 0.984 63 V HN 0.704 nan 8.190 nan 0.000 0.451 64 Y N 4.272 124.786 120.300 0.357 0.000 2.373 64 Y HA 0.568 5.117 4.550 -0.002 0.000 0.336 64 Y C -0.160 175.760 175.900 0.035 0.000 0.979 64 Y CA -1.294 56.923 58.100 0.196 0.000 1.080 64 Y CB 1.900 40.517 38.460 0.262 0.000 1.190 64 Y HN 0.611 nan 8.280 nan 0.000 0.446 65 K N 4.826 124.875 120.400 -0.586 0.000 2.299 65 K HA 0.221 4.540 4.320 -0.001 0.000 0.268 65 K C 0.645 176.725 176.600 -0.867 0.000 1.075 65 K CA -0.049 55.771 56.287 -0.779 0.000 0.936 65 K CB 0.655 32.489 32.500 -1.111 0.000 1.228 65 K HN 0.747 nan 8.250 nan 0.000 0.454 66 E N 3.483 123.389 120.200 -0.491 0.000 2.072 66 E HA -0.091 4.259 4.350 -0.001 0.000 0.191 66 E C 0.057 176.481 176.600 -0.294 0.000 0.985 66 E CA 1.188 57.421 56.400 -0.279 0.000 0.801 66 E CB 0.258 29.928 29.700 -0.049 0.000 0.750 66 E HN 0.702 nan 8.360 nan 0.000 0.452 67 R N -2.199 118.101 120.500 -0.334 0.000 2.741 67 R HA 0.341 4.680 4.340 -0.001 0.000 0.274 67 R C -0.683 175.420 176.300 -0.327 0.000 1.029 67 R CA -0.780 55.147 56.100 -0.289 0.000 0.880 67 R CB 0.721 30.902 30.300 -0.200 0.000 1.264 67 R HN -0.236 nan 8.270 nan 0.000 0.465 68 V N 1.468 121.209 119.914 -0.288 0.000 2.644 68 V HA 0.159 4.278 4.120 -0.001 0.000 0.305 68 V C 1.523 177.500 176.094 -0.195 0.000 1.053 68 V CA 2.361 64.518 62.300 -0.238 0.000 1.186 68 V CB 0.576 32.237 31.823 -0.271 0.000 0.895 68 V HN 1.080 nan 8.190 nan 0.000 0.490 69 G N 3.968 112.669 108.800 -0.165 0.000 2.162 69 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.260 69 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.260 69 G C -0.021 174.796 174.900 -0.138 0.000 0.976 69 G CA 0.369 45.417 45.100 -0.087 0.000 0.655 69 G HN 0.725 nan 8.290 nan 0.000 0.533 70 E N -0.766 119.229 120.200 -0.342 0.000 2.260 70 E HA 0.567 4.916 4.350 -0.001 0.000 0.266 70 E C -1.368 174.896 176.600 -0.559 0.000 0.887 70 E CA -0.735 55.481 56.400 -0.307 0.000 0.777 70 E CB 1.368 30.941 29.700 -0.212 0.000 1.205 70 E HN 0.254 nan 8.360 nan 0.000 0.414 71 Y N 0.636 120.723 120.300 -0.355 0.000 2.364 71 Y HA 0.396 4.946 4.550 -0.001 0.000 0.340 71 Y C 0.054 175.713 175.900 -0.402 0.000 0.975 71 Y CA -0.629 57.157 58.100 -0.522 0.000 1.089 71 Y CB 2.186 39.978 38.460 -1.113 0.000 1.192 71 Y HN 0.286 nan 8.280 nan 0.000 0.454 72 S N 3.595 119.346 115.700 0.085 0.000 2.482 72 S HA 0.608 5.077 4.470 -0.001 0.000 0.303 72 S C -1.444 173.473 174.600 0.528 0.000 1.091 72 S CA -0.634 57.714 58.200 0.248 0.000 1.057 72 S CB 1.336 64.679 63.200 0.238 0.000 1.031 72 S HN 0.519 nan 8.310 nan 0.000 0.485 73 L N 3.624 125.122 121.223 0.458 0.000 2.341 73 L HA 0.625 4.965 4.340 -0.001 0.000 0.278 73 L C -1.918 175.015 176.870 0.106 0.000 1.005 73 L CA -0.356 54.708 54.840 0.373 0.000 0.818 73 L CB 0.666 42.866 42.059 0.236 0.000 1.259 73 L HN 0.588 nan 8.230 nan 0.000 0.418 74 Y N 5.721 126.095 120.300 0.122 0.000 2.341 74 Y HA 0.615 5.164 4.550 -0.002 0.000 0.337 74 Y C -0.189 175.669 175.900 -0.069 0.000 1.014 74 Y CA -0.713 57.403 58.100 0.027 0.000 1.111 74 Y CB 1.512 39.985 38.460 0.022 0.000 1.194 74 Y HN 0.323 nan 8.280 nan 0.000 0.462 75 I N 2.506 123.039 120.570 -0.060 0.000 2.447 75 I HA 0.289 4.458 4.170 -0.001 0.000 0.287 75 I C 0.733 176.683 176.117 -0.278 0.000 1.023 75 I CA -0.872 60.262 61.300 -0.276 0.000 1.083 75 I CB 1.152 38.720 38.000 -0.720 0.000 1.245 75 I HN 0.858 nan 8.210 nan 0.000 0.434 76 G N 6.319 115.009 108.800 -0.183 0.000 2.395 76 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.300 76 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.300 76 G C 1.016 175.825 174.900 -0.152 0.000 0.998 76 G CA 1.098 46.045 45.100 -0.254 0.000 1.046 76 G HN 0.877 nan 8.290 nan 0.000 0.513 77 R N -2.567 117.962 120.500 0.049 0.000 3.746 77 R HA -0.197 4.143 4.340 -0.001 0.000 0.465 77 R C 0.970 177.446 176.300 0.292 0.000 0.725 77 R CA 1.905 58.112 56.100 0.179 0.000 1.545 77 R CB -1.587 28.789 30.300 0.128 0.000 2.197 77 R HN 0.792 nan 8.270 nan 0.000 0.438 78 H N 0.975 120.022 119.070 -0.039 0.000 2.551 78 H HA 0.339 4.894 4.556 -0.001 0.000 0.358 78 H C 0.258 175.490 175.328 -0.159 0.000 1.151 78 H CA -0.256 55.740 56.048 -0.087 0.000 1.374 78 H CB 1.057 30.740 29.762 -0.132 0.000 1.473 78 H HN -0.001 nan 8.280 nan 0.000 0.574 79 K N 1.986 122.292 120.400 -0.157 0.000 2.427 79 K HA 0.396 4.715 4.320 -0.001 0.000 0.252 79 K C -1.402 175.065 176.600 -0.222 0.000 0.931 79 K CA -0.703 55.316 56.287 -0.446 0.000 0.793 79 K CB 1.847 33.832 32.500 -0.858 0.000 1.211 79 K HN 0.453 nan 8.250 nan 0.000 0.426 80 V N -0.541 119.281 119.914 -0.154 0.000 2.864 80 V HA 0.718 4.837 4.120 -0.001 0.000 0.314 80 V C -0.817 175.290 176.094 0.022 0.000 1.073 80 V CA -0.506 61.778 62.300 -0.027 0.000 0.956 80 V CB 1.723 33.581 31.823 0.059 0.000 1.023 80 V HN 0.797 nan 8.190 nan 0.000 0.435 81 T N 2.294 116.866 114.554 0.031 0.000 2.886 81 T HA 0.664 5.013 4.350 -0.001 0.000 0.292 81 T C -0.483 174.232 174.700 0.026 0.000 1.012 81 T CA -0.373 61.742 62.100 0.026 0.000 0.982 81 T CB 1.708 70.564 68.868 -0.021 0.000 1.018 81 T HN 0.883 nan 8.240 nan 0.000 0.451 82 S N 1.752 117.445 115.700 -0.012 0.000 2.542 82 S HA 0.573 5.042 4.470 -0.001 0.000 0.293 82 S C -0.717 173.853 174.600 -0.052 0.000 1.089 82 S CA -0.915 57.276 58.200 -0.016 0.000 0.961 82 S CB 1.408 64.639 63.200 0.052 0.000 1.062 82 S HN 0.507 nan 8.310 nan 0.000 0.483 83 K N 1.139 121.520 120.400 -0.033 0.000 2.118 83 K HA 0.800 5.119 4.320 -0.001 0.000 0.254 83 K C -1.245 175.348 176.600 -0.011 0.000 0.961 83 K CA -0.761 55.511 56.287 -0.024 0.000 0.876 83 K CB 1.985 34.466 32.500 -0.032 0.000 1.077 83 K HN 0.307 nan 8.250 nan 0.000 0.440 84 V N 3.086 123.009 119.914 0.016 0.000 3.048 84 V HA 0.354 4.473 4.120 -0.001 0.000 0.303 84 V C -1.367 174.745 176.094 0.029 0.000 1.214 84 V CA -0.877 61.434 62.300 0.019 0.000 0.984 84 V CB 1.897 33.740 31.823 0.034 0.000 1.054 84 V HN 0.639 nan 8.190 nan 0.000 0.430 85 I N 5.995 126.576 120.570 0.018 0.000 2.517 85 I HA 0.369 4.538 4.170 -0.001 0.000 0.285 85 I C 0.303 176.450 176.117 0.050 0.000 1.106 85 I CA 0.524 61.840 61.300 0.027 0.000 1.402 85 I CB 0.396 38.406 38.000 0.016 0.000 1.399 85 I HN 0.774 nan 8.210 nan 0.000 0.535 86 E N 5.749 125.991 120.200 0.070 0.000 2.383 86 E HA 0.525 4.875 4.350 -0.001 0.000 0.275 86 E C -1.439 175.229 176.600 0.113 0.000 0.918 86 E CA -1.251 55.209 56.400 0.100 0.000 0.764 86 E CB 1.715 31.503 29.700 0.146 0.000 1.252 86 E HN 0.308 nan 8.360 nan 0.000 0.449 87 K N 0.770 121.242 120.400 0.120 0.000 2.168 87 K HA 0.426 4.745 4.320 -0.001 0.000 0.258 87 K C -1.115 175.613 176.600 0.214 0.000 1.010 87 K CA -0.419 55.949 56.287 0.134 0.000 0.929 87 K CB 0.618 33.172 32.500 0.091 0.000 0.998 87 K HN 0.460 nan 8.250 nan 0.000 0.479 88 F N 2.204 122.183 119.950 0.048 0.000 2.574 88 F HA 0.392 4.919 4.527 -0.001 0.000 0.313 88 F C -2.392 173.435 175.800 0.045 0.000 1.130 88 F CA -2.041 55.990 58.000 0.051 0.000 0.936 88 F CB 1.008 40.027 39.000 0.032 0.000 1.219 88 F HN 0.387 nan 8.300 nan 0.000 0.445 89 P HA 0.758 nan 4.420 nan 0.000 0.276 89 P C -1.699 175.540 177.300 -0.102 0.000 1.244 89 P CA -0.586 62.094 63.100 -0.699 0.000 0.801 89 P CB 1.406 32.689 31.700 -0.696 0.000 1.006 90 A N 1.151 124.020 122.820 0.081 0.000 2.577 90 A HA 0.601 4.920 4.320 -0.001 0.000 0.297 90 A C -3.036 174.586 177.584 0.063 0.000 1.060 90 A CA -1.241 50.842 52.037 0.078 0.000 0.697 90 A CB 0.567 19.613 19.000 0.078 0.000 1.281 90 A HN 0.362 nan 8.150 nan 0.000 0.402 91 P HA 0.364 nan 4.420 nan 0.000 0.269 91 P C -0.666 176.691 177.300 0.095 0.000 1.209 91 P CA -0.034 62.920 63.100 -0.242 0.000 0.776 91 P CB 0.945 32.495 31.700 -0.250 0.000 0.876 92 V N 2.650 122.689 119.914 0.209 0.000 2.888 92 V HA 0.325 4.445 4.120 -0.001 0.000 0.309 92 V C -1.304 174.967 176.094 0.295 0.000 1.114 92 V CA -0.684 61.761 62.300 0.242 0.000 0.940 92 V CB 1.939 33.903 31.823 0.233 0.000 1.021 92 V HN 0.614 nan 8.190 nan 0.000 0.426 93 H N 6.451 125.614 119.070 0.155 0.000 2.488 93 H HA 0.568 5.123 4.556 -0.001 0.000 0.322 93 H C -1.203 174.072 175.328 -0.087 0.000 1.078 93 H CA -0.345 55.763 56.048 0.100 0.000 1.260 93 H CB 1.427 31.354 29.762 0.275 0.000 1.425 93 H HN 0.598 nan 8.280 nan 0.000 0.471 94 I N 5.095 125.281 120.570 -0.638 0.000 2.433 94 I HA 0.200 4.369 4.170 -0.001 0.000 0.292 94 I C -0.441 175.289 176.117 -0.646 0.000 1.001 94 I CA -0.536 60.409 61.300 -0.592 0.000 1.119 94 I CB 1.608 39.196 38.000 -0.686 0.000 1.289 94 I HN 0.464 nan 8.210 nan 0.000 0.438 95 c N 5.508 123.967 118.600 -0.235 0.000 2.498 95 c HA 0.731 5.301 4.570 -0.001 0.000 0.316 95 c C -0.331 173.758 174.090 -0.000 0.000 1.209 95 c CA -0.653 55.618 56.329 -0.097 0.000 1.518 95 c CB 1.822 44.320 42.510 -0.022 0.000 2.147 95 c HN 0.569 nan 8.230 nan 0.000 0.483 96 V N 4.230 124.111 119.914 -0.055 0.000 2.686 96 V HA 0.848 4.967 4.120 -0.001 0.000 0.306 96 V C -0.354 175.641 176.094 -0.166 0.000 1.065 96 V CA 0.104 62.264 62.300 -0.233 0.000 0.894 96 V CB 2.264 33.772 31.823 -0.525 0.000 1.004 96 V HN 1.059 nan 8.190 nan 0.000 0.424 97 S N 5.470 121.023 115.700 -0.246 0.000 2.568 97 S HA 0.845 5.314 4.470 -0.001 0.000 0.293 97 S C -1.446 172.913 174.600 -0.401 0.000 1.089 97 S CA -0.662 57.316 58.200 -0.370 0.000 0.945 97 S CB 1.948 65.032 63.200 -0.194 0.000 1.077 97 S HN 1.165 nan 8.310 nan 0.000 0.485 98 W N 1.515 122.298 121.300 -0.863 0.000 3.138 98 W HA 0.615 5.274 4.660 -0.001 0.000 0.331 98 W C -1.579 174.743 176.519 -0.329 0.000 1.166 98 W CA -0.421 56.600 57.345 -0.540 0.000 1.212 98 W CB 1.497 30.669 29.460 -0.480 0.000 1.399 98 W HN 0.913 nan 8.180 nan 0.000 0.514 99 E N 3.555 123.102 120.200 -1.087 0.000 2.218 99 E HA 0.244 4.593 4.350 -0.001 0.000 0.263 99 E C 0.230 176.003 176.600 -1.379 0.000 0.879 99 E CA -0.123 55.721 56.400 -0.926 0.000 0.762 99 E CB 2.294 31.699 29.700 -0.491 0.000 1.166 99 E HN 0.416 nan 8.360 nan 0.000 0.415 100 S N 2.564 117.501 115.700 -1.273 0.000 2.368 100 S HA -0.176 4.294 4.470 -0.001 0.000 0.225 100 S C 1.835 176.153 174.600 -0.471 0.000 1.030 100 S CA 2.163 59.789 58.200 -0.957 0.000 0.999 100 S CB -0.127 62.746 63.200 -0.545 0.000 0.844 100 S HN 0.638 nan 8.310 nan 0.000 0.459 101 S N 1.064 116.551 115.700 -0.356 0.000 2.382 101 S HA -0.090 4.379 4.470 -0.001 0.000 0.228 101 S C 1.986 176.481 174.600 -0.175 0.000 1.027 101 S CA 1.604 59.680 58.200 -0.207 0.000 0.991 101 S CB -0.730 62.380 63.200 -0.150 0.000 0.823 101 S HN 0.724 nan 8.310 nan 0.000 0.469 102 S N -0.379 115.190 115.700 -0.218 0.000 2.497 102 S HA 0.513 4.982 4.470 -0.001 0.000 0.218 102 S C 1.737 176.257 174.600 -0.133 0.000 1.023 102 S CA 0.554 58.663 58.200 -0.152 0.000 0.913 102 S CB -0.275 62.841 63.200 -0.141 0.000 0.800 102 S HN 1.484 nan 8.310 nan 0.000 0.505 103 G N 1.464 110.127 108.800 -0.229 0.000 2.179 103 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.260 103 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.260 103 G C 0.037 174.932 174.900 -0.008 0.000 0.977 103 G CA 0.163 45.228 45.100 -0.058 0.000 0.641 103 G HN 0.494 nan 8.290 nan 0.000 0.533 104 I N 1.801 122.285 120.570 -0.143 0.000 2.587 104 I HA 0.459 4.628 4.170 -0.001 0.000 0.284 104 I C 0.967 177.079 176.117 -0.008 0.000 1.134 104 I CA 0.084 61.351 61.300 -0.055 0.000 1.410 104 I CB 0.498 38.447 38.000 -0.086 0.000 1.392 104 I HN 0.429 nan 8.210 nan 0.000 0.545 105 A N 7.300 130.183 122.820 0.106 0.000 2.288 105 A HA 0.570 4.890 4.320 -0.001 0.000 0.320 105 A C -0.074 177.500 177.584 -0.017 0.000 1.217 105 A CA -0.618 51.470 52.037 0.086 0.000 0.840 105 A CB 0.604 19.689 19.000 0.141 0.000 1.179 105 A HN 0.733 nan 8.150 nan 0.000 0.504 106 E N 1.600 121.751 120.200 -0.080 0.000 2.145 106 E HA 0.437 4.786 4.350 -0.001 0.000 0.270 106 E C -1.634 174.901 176.600 -0.108 0.000 0.906 106 E CA -0.188 56.182 56.400 -0.049 0.000 0.761 106 E CB 1.559 31.324 29.700 0.109 0.000 1.116 106 E HN 0.571 nan 8.360 nan 0.000 0.408 107 F N 2.041 121.950 119.950 -0.068 0.000 2.408 107 F HA 0.373 4.899 4.527 -0.001 0.000 0.344 107 F C -0.539 175.133 175.800 -0.212 0.000 1.112 107 F CA -0.332 57.623 58.000 -0.075 0.000 1.096 107 F CB 0.810 39.740 39.000 -0.117 0.000 1.129 107 F HN 0.390 nan 8.300 nan 0.000 0.486 108 W N 5.774 127.085 121.300 0.018 0.000 2.538 108 W HA 0.572 5.231 4.660 -0.001 0.000 0.322 108 W C -1.258 175.175 176.519 -0.143 0.000 1.028 108 W CA -0.594 56.710 57.345 -0.068 0.000 1.228 108 W CB 1.140 30.552 29.460 -0.080 0.000 1.356 108 W HN 0.033 nan 8.180 nan 0.000 0.452 109 I N 4.997 125.553 120.570 -0.024 0.000 2.355 109 I HA 0.147 4.316 4.170 -0.001 0.000 0.288 109 I C 0.124 176.152 176.117 -0.149 0.000 0.999 109 I CA -1.071 60.144 61.300 -0.141 0.000 1.163 109 I CB 1.068 38.938 38.000 -0.218 0.000 1.316 109 I HN 0.548 nan 8.210 nan 0.000 0.454 110 N N 5.146 123.710 118.700 -0.226 0.000 2.727 110 N HA -0.214 4.525 4.740 -0.001 0.000 0.249 110 N C 1.149 176.069 175.510 -0.984 0.000 1.048 110 N CA 1.249 53.898 53.050 -0.668 0.000 0.714 110 N CB -1.070 37.264 38.487 -0.254 0.000 0.959 110 N HN 1.114 nan 8.380 nan 0.000 0.544 111 G N -2.369 106.098 108.800 -0.556 0.000 2.162 111 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.260 111 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.260 111 G C 0.155 175.167 174.900 0.187 0.000 0.976 111 G CA 0.815 45.830 45.100 -0.142 0.000 0.655 111 G HN 0.525 nan 8.290 nan 0.000 0.533 112 T N 3.531 118.118 114.554 0.056 0.000 2.749 112 T HA 0.557 4.907 4.350 -0.001 0.000 0.287 112 T C -2.268 172.300 174.700 -0.220 0.000 0.970 112 T CA -0.886 61.199 62.100 -0.025 0.000 0.980 112 T CB 2.509 71.334 68.868 -0.071 0.000 0.924 112 T HN 0.154 nan 8.240 nan 0.000 0.456 113 P HA 0.242 nan 4.420 nan 0.000 0.276 113 P C -0.297 176.679 177.300 -0.540 0.000 1.243 113 P CA -0.364 62.066 63.100 -1.116 0.000 0.768 113 P CB 0.713 31.571 31.700 -1.404 0.000 0.856 114 L N 2.852 123.824 121.223 -0.419 0.000 2.479 114 L HA 0.303 4.643 4.340 -0.001 0.000 0.249 114 L C 0.779 177.536 176.870 -0.189 0.000 1.178 114 L CA -1.345 53.369 54.840 -0.211 0.000 0.811 114 L CB 0.247 42.251 42.059 -0.092 0.000 1.187 114 L HN 0.109 nan 8.230 nan 0.000 0.480 115 V N 1.141 120.992 119.914 -0.105 0.000 2.540 115 V HA -0.051 4.069 4.120 -0.001 0.000 0.297 115 V C 0.558 176.624 176.094 -0.047 0.000 1.024 115 V CA -0.024 62.230 62.300 -0.077 0.000 1.105 115 V CB -0.047 31.749 31.823 -0.045 0.000 0.938 115 V HN 0.587 nan 8.190 nan 0.000 0.482 116 K N 4.730 125.094 120.400 -0.060 0.000 2.448 116 K HA 0.223 4.542 4.320 -0.001 0.000 0.278 116 K C 0.020 176.624 176.600 0.007 0.000 1.009 116 K CA -0.066 56.203 56.287 -0.029 0.000 0.995 116 K CB 0.414 32.890 32.500 -0.041 0.000 0.917 116 K HN 0.507 nan 8.250 nan 0.000 0.481 117 K N 0.580 121.004 120.400 0.040 0.000 2.346 117 K HA 0.609 4.928 4.320 -0.001 0.000 0.238 117 K C -0.264 176.378 176.600 0.070 0.000 1.039 117 K CA -0.980 55.339 56.287 0.054 0.000 0.861 117 K CB 2.104 34.651 32.500 0.078 0.000 1.278 117 K HN 0.768 nan 8.250 nan 0.000 0.460 118 G N 0.701 109.548 108.800 0.079 0.000 2.719 118 G HA2 0.689 4.649 3.960 -0.001 0.000 0.298 118 G HA3 0.689 4.649 3.960 -0.001 0.000 0.298 118 G C -1.317 173.663 174.900 0.133 0.000 1.411 118 G CA -0.710 44.455 45.100 0.108 0.000 0.991 118 G HN 0.511 nan 8.290 nan 0.000 0.509 119 L N -1.072 120.283 121.223 0.221 0.000 2.653 119 L HA 0.740 5.079 4.340 -0.001 0.000 0.257 119 L C 0.236 177.286 176.870 0.301 0.000 0.969 119 L CA -1.348 53.614 54.840 0.203 0.000 0.869 119 L CB 1.894 44.028 42.059 0.125 0.000 1.439 119 L HN 0.642 nan 8.230 nan 0.000 0.414 120 R N 0.625 121.227 120.500 0.168 0.000 3.416 120 R HA -0.192 4.147 4.340 -0.001 0.000 0.263 120 R C 0.015 176.512 176.300 0.329 0.000 1.053 120 R CA 1.126 57.303 56.100 0.128 0.000 0.705 120 R CB -1.281 28.970 30.300 -0.082 0.000 1.124 120 R HN 0.939 nan 8.270 nan 0.000 0.444 121 Q N 0.324 120.241 119.800 0.195 0.000 2.269 121 Q HA 0.134 4.473 4.340 -0.001 0.000 0.300 121 Q C 1.334 177.361 176.000 0.045 0.000 1.070 121 Q CA 1.577 57.430 55.803 0.083 0.000 0.957 121 Q CB 0.314 29.069 28.738 0.028 0.000 1.131 121 Q HN 0.480 nan 8.270 nan 0.000 0.377 122 G N 2.869 111.635 108.800 -0.057 0.000 2.225 122 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.254 122 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.254 122 G C -0.376 174.339 174.900 -0.309 0.000 0.988 122 G CA 0.244 45.246 45.100 -0.163 0.000 0.625 122 G HN 0.727 nan 8.290 nan 0.000 0.527 123 Y N 0.707 120.888 120.300 -0.200 0.000 2.326 123 Y HA 0.595 5.144 4.550 -0.001 0.000 0.333 123 Y C -0.200 175.567 175.900 -0.222 0.000 1.240 123 Y CA -0.895 57.117 58.100 -0.145 0.000 1.365 123 Y CB 0.403 38.888 38.460 0.041 0.000 1.289 123 Y HN 0.042 nan 8.280 nan 0.000 0.548 124 F N 5.068 124.706 119.950 -0.520 0.000 2.449 124 F HA 0.370 4.896 4.527 -0.001 0.000 0.342 124 F C -0.242 175.195 175.800 -0.605 0.000 1.127 124 F CA -1.203 56.616 58.000 -0.301 0.000 0.975 124 F CB 1.177 40.068 39.000 -0.182 0.000 1.146 124 F HN 0.354 nan 8.300 nan 0.000 0.444 125 V N 3.885 123.828 119.914 0.049 0.000 2.521 125 V HA 0.193 4.312 4.120 -0.001 0.000 0.286 125 V C 0.464 176.636 176.094 0.130 0.000 1.034 125 V CA -0.372 61.980 62.300 0.087 0.000 1.045 125 V CB 0.447 32.298 31.823 0.046 0.000 0.974 125 V HN 0.698 nan 8.190 nan 0.000 0.480 126 E N 4.363 124.654 120.200 0.152 0.000 2.418 126 E HA 0.353 4.702 4.350 -0.001 0.000 0.261 126 E C 0.413 177.153 176.600 0.234 0.000 1.070 126 E CA 0.594 57.084 56.400 0.150 0.000 0.931 126 E CB 1.454 31.229 29.700 0.125 0.000 0.954 126 E HN 1.001 nan 8.360 nan 0.000 0.439 127 A N 2.188 125.096 122.820 0.147 0.000 2.450 127 A HA 0.201 4.520 4.320 -0.001 0.000 0.281 127 A C -0.064 177.563 177.584 0.073 0.000 1.372 127 A CA -0.344 51.778 52.037 0.142 0.000 0.886 127 A CB 0.461 19.521 19.000 0.100 0.000 1.462 127 A HN 0.683 nan 8.150 nan 0.000 0.514 128 Q N -1.582 118.248 119.800 0.050 0.000 2.453 128 Q HA -0.118 4.221 4.340 -0.001 0.000 0.330 128 Q C -2.273 173.759 176.000 0.054 0.000 1.417 128 Q CA 0.856 56.686 55.803 0.044 0.000 0.902 128 Q CB -2.082 26.683 28.738 0.044 0.000 1.154 128 Q HN 0.645 nan 8.270 nan 0.000 0.395 129 P HA 0.354 nan 4.420 nan 0.000 0.278 129 P C -0.425 176.750 177.300 -0.209 0.000 1.258 129 P CA -0.419 62.499 63.100 -0.302 0.000 0.811 129 P CB 0.930 31.941 31.700 -1.147 0.000 1.063 130 K N 1.201 121.450 120.400 -0.252 0.000 2.293 130 K HA 0.515 4.834 4.320 -0.001 0.000 0.267 130 K C -0.541 175.879 176.600 -0.300 0.000 1.010 130 K CA -0.285 55.797 56.287 -0.341 0.000 0.875 130 K CB 0.197 32.378 32.500 -0.532 0.000 1.106 130 K HN 0.379 nan 8.250 nan 0.000 0.450 131 I N 3.791 124.201 120.570 -0.267 0.000 2.378 131 I HA 0.372 4.541 4.170 -0.001 0.000 0.291 131 I C -0.818 175.157 176.117 -0.235 0.000 0.992 131 I CA -1.104 60.013 61.300 -0.305 0.000 1.154 131 I CB 1.720 39.559 38.000 -0.269 0.000 1.315 131 I HN 0.150 nan 8.210 nan 0.000 0.448 132 V N 7.018 126.765 119.914 -0.279 0.000 2.638 132 V HA 0.426 4.546 4.120 -0.001 0.000 0.306 132 V C -0.485 175.466 176.094 -0.238 0.000 1.052 132 V CA -0.650 61.551 62.300 -0.165 0.000 0.885 132 V CB 2.167 33.944 31.823 -0.078 0.000 0.999 132 V HN 0.350 nan 8.190 nan 0.000 0.424 133 L N 3.230 124.358 121.223 -0.158 0.000 2.322 133 L HA 0.865 5.204 4.340 -0.001 0.000 0.279 133 L C 1.132 177.802 176.870 -0.333 0.000 1.036 133 L CA 1.278 55.995 54.840 -0.206 0.000 0.807 133 L CB 1.103 43.155 42.059 -0.011 0.000 1.226 133 L HN 0.930 nan 8.230 nan 0.000 0.433 134 G N 1.226 109.643 108.800 -0.637 0.000 2.241 134 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.244 134 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.244 134 G C 0.264 174.929 174.900 -0.392 0.000 0.998 134 G CA -0.174 44.423 45.100 -0.839 0.000 0.621 134 G HN 0.473 nan 8.290 nan 0.000 0.519 135 Q N -0.248 119.329 119.800 -0.371 0.000 2.416 135 Q HA 0.526 4.866 4.340 -0.001 0.000 0.281 135 Q C -1.255 174.628 176.000 -0.195 0.000 1.067 135 Q CA -0.754 54.809 55.803 -0.399 0.000 0.809 135 Q CB 1.861 29.931 28.738 -1.114 0.000 1.418 135 Q HN 0.306 nan 8.270 nan 0.000 0.411 136 E N 1.759 121.948 120.200 -0.018 0.000 2.174 136 E HA 0.206 4.556 4.350 -0.001 0.000 0.282 136 E C -0.928 175.782 176.600 0.182 0.000 0.992 136 E CA -0.287 56.158 56.400 0.075 0.000 0.803 136 E CB 1.023 30.788 29.700 0.109 0.000 1.090 136 E HN 0.423 nan 8.360 nan 0.000 0.396 137 Q N 2.462 122.344 119.800 0.137 0.000 2.293 137 Q HA 0.151 4.490 4.340 -0.001 0.000 0.251 137 Q C -0.322 175.688 176.000 0.017 0.000 0.930 137 Q CA -0.146 55.727 55.803 0.116 0.000 0.893 137 Q CB 0.982 29.756 28.738 0.059 0.000 1.215 137 Q HN 0.354 nan 8.270 nan 0.000 0.425 138 D N 0.017 120.401 120.400 -0.026 0.000 2.469 138 D HA 0.076 4.715 4.640 -0.001 0.000 0.213 138 D C -0.143 176.130 176.300 -0.046 0.000 1.135 138 D CA 0.351 54.326 54.000 -0.042 0.000 0.834 138 D CB 0.752 41.525 40.800 -0.044 0.000 1.009 138 D HN 0.474 nan 8.370 nan 0.000 0.507 139 S N -1.030 114.633 115.700 -0.062 0.000 2.732 139 S HA 0.312 4.782 4.470 -0.001 0.000 0.293 139 S C -0.704 173.911 174.600 0.024 0.000 1.159 139 S CA -0.777 57.405 58.200 -0.030 0.000 0.847 139 S CB 1.254 64.409 63.200 -0.076 0.000 1.169 139 S HN -0.048 nan 8.310 nan 0.000 0.501 140 Y N 1.796 122.041 120.300 -0.090 0.000 2.517 140 Y HA 0.428 4.978 4.550 -0.001 0.000 0.341 140 Y C 1.432 177.272 175.900 -0.101 0.000 1.247 140 Y CA 0.407 58.458 58.100 -0.083 0.000 1.774 140 Y CB -0.846 37.575 38.460 -0.066 0.000 1.641 140 Y HN 1.302 nan 8.280 nan 0.000 0.457 141 G N 2.213 110.864 108.800 -0.248 0.000 2.176 141 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.232 141 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.232 141 G C 0.373 175.085 174.900 -0.314 0.000 0.986 141 G CA -0.065 44.867 45.100 -0.280 0.000 0.643 141 G HN 1.213 nan 8.290 nan 0.000 0.522 142 G N -1.286 107.248 108.800 -0.444 0.000 2.896 142 G HA2 0.664 4.623 3.960 -0.001 0.000 0.247 142 G HA3 0.664 4.623 3.960 -0.001 0.000 0.247 142 G C 0.052 174.449 174.900 -0.838 0.000 1.187 142 G CA 0.490 45.041 45.100 -0.915 0.000 0.837 142 G HN 1.150 nan 8.290 nan 0.000 0.559 143 K N -0.459 119.540 120.400 -0.669 0.000 3.653 143 K HA -0.146 4.174 4.320 -0.001 0.000 0.275 143 K C -0.662 175.804 176.600 -0.224 0.000 0.962 143 K CA -0.006 56.073 56.287 -0.347 0.000 0.773 143 K CB -1.504 30.886 32.500 -0.184 0.000 1.463 143 K HN 0.257 nan 8.250 nan 0.000 0.450 144 F N 0.441 120.345 119.950 -0.077 0.000 2.378 144 F HA 0.380 4.906 4.527 -0.002 0.000 0.319 144 F C 1.053 176.833 175.800 -0.034 0.000 1.155 144 F CA -0.953 57.005 58.000 -0.070 0.000 1.157 144 F CB 0.637 39.581 39.000 -0.092 0.000 1.252 144 F HN 0.140 nan 8.300 nan 0.000 0.550 145 D N 0.589 121.113 120.400 0.206 0.000 2.575 145 D HA 0.200 4.840 4.640 -0.001 0.000 0.250 145 D C 0.927 177.282 176.300 0.092 0.000 1.279 145 D CA -0.463 53.606 54.000 0.115 0.000 0.925 145 D CB 1.135 41.990 40.800 0.091 0.000 1.261 145 D HN 0.529 nan 8.370 nan 0.000 0.567 146 R N 1.800 122.345 120.500 0.076 0.000 2.119 146 R HA -0.179 4.160 4.340 -0.001 0.000 0.246 146 R C 1.580 177.908 176.300 0.047 0.000 1.146 146 R CA 2.191 58.323 56.100 0.053 0.000 0.962 146 R CB 0.001 30.329 30.300 0.047 0.000 0.863 146 R HN 0.446 nan 8.270 nan 0.000 0.442 147 S N -0.632 115.102 115.700 0.056 0.000 2.603 147 S HA -0.074 4.396 4.470 -0.001 0.000 0.229 147 S C 1.188 175.842 174.600 0.090 0.000 0.972 147 S CA 0.627 58.863 58.200 0.060 0.000 0.935 147 S CB 0.211 63.445 63.200 0.057 0.000 0.769 147 S HN 0.487 nan 8.310 nan 0.000 0.536 148 Q N 1.431 121.296 119.800 0.107 0.000 2.189 148 Q HA 0.222 4.561 4.340 -0.001 0.000 0.223 148 Q C 0.007 176.084 176.000 0.128 0.000 0.828 148 Q CA -0.104 55.795 55.803 0.160 0.000 0.967 148 Q CB 0.928 29.801 28.738 0.225 0.000 1.139 148 Q HN 0.675 nan 8.270 nan 0.000 0.497 149 S N 0.264 115.997 115.700 0.055 0.000 2.562 149 S HA 0.194 4.664 4.470 -0.001 0.000 0.281 149 S C -0.343 174.242 174.600 -0.024 0.000 1.333 149 S CA -0.651 57.541 58.200 -0.013 0.000 1.052 149 S CB 0.530 63.704 63.200 -0.043 0.000 0.884 149 S HN 0.239 nan 8.310 nan 0.000 0.506 150 F N 3.083 122.875 119.950 -0.264 0.000 2.420 150 F HA 0.559 5.085 4.527 -0.001 0.000 0.352 150 F C -0.686 174.903 175.800 -0.351 0.000 1.108 150 F CA -0.767 56.998 58.000 -0.391 0.000 1.162 150 F CB 0.701 39.424 39.000 -0.460 0.000 1.118 150 F HN 0.440 nan 8.300 nan 0.000 0.510 151 V N 6.825 126.114 119.914 -1.043 0.000 2.409 151 V HA 0.882 5.001 4.120 -0.001 0.000 0.291 151 V C 0.238 175.689 176.094 -1.072 0.000 1.020 151 V CA 0.215 62.078 62.300 -0.728 0.000 0.848 151 V CB 0.482 32.059 31.823 -0.411 0.000 0.990 151 V HN 1.216 nan 8.190 nan 0.000 0.430 152 G N 5.016 113.441 108.800 -0.625 0.000 2.247 152 G HA2 0.083 4.043 3.960 -0.001 0.000 0.229 152 G HA3 0.083 4.043 3.960 -0.001 0.000 0.229 152 G C -1.203 173.815 174.900 0.197 0.000 1.345 152 G CA -0.651 44.204 45.100 -0.409 0.000 1.100 152 G HN 0.579 nan 8.290 nan 0.000 0.473 153 E N -0.459 120.000 120.200 0.432 0.000 2.248 153 E HA 0.688 5.038 4.350 -0.001 0.000 0.267 153 E C -1.060 175.996 176.600 0.759 0.000 0.877 153 E CA -0.636 56.146 56.400 0.637 0.000 0.759 153 E CB 2.729 32.798 29.700 0.615 0.000 1.182 153 E HN 0.469 nan 8.360 nan 0.000 0.418 154 I N 1.479 122.447 120.570 0.664 0.000 2.533 154 I HA 0.600 4.769 4.170 -0.001 0.000 0.290 154 I C 0.010 176.269 176.117 0.236 0.000 1.056 154 I CA -0.589 60.970 61.300 0.431 0.000 1.057 154 I CB 2.240 40.380 38.000 0.234 0.000 1.240 154 I HN 0.631 nan 8.210 nan 0.000 0.423 155 G N 2.021 110.793 108.800 -0.046 0.000 2.727 155 G HA2 0.470 4.429 3.960 -0.001 0.000 0.289 155 G HA3 0.470 4.429 3.960 -0.001 0.000 0.289 155 G C -1.035 173.219 174.900 -1.076 0.000 1.418 155 G CA -0.420 44.233 45.100 -0.745 0.000 0.818 155 G HN 0.549 nan 8.290 nan 0.000 0.486 156 D N -1.052 118.190 120.400 -1.929 0.000 2.772 156 D HA -0.140 4.499 4.640 -0.001 0.000 0.233 156 D C 0.245 176.290 176.300 -0.425 0.000 1.143 156 D CA 0.536 54.003 54.000 -0.889 0.000 0.700 156 D CB -0.606 40.107 40.800 -0.144 0.000 1.076 156 D HN 0.318 nan 8.370 nan 0.000 0.430 157 L N 0.754 121.526 121.223 -0.753 0.000 2.319 157 L HA 0.400 4.739 4.340 -0.001 0.000 0.280 157 L C -0.798 175.906 176.870 -0.277 0.000 1.099 157 L CA -0.197 54.555 54.840 -0.146 0.000 0.828 157 L CB -0.060 42.008 42.059 0.016 0.000 1.150 157 L HN 0.024 nan 8.230 nan 0.000 0.442 158 Y N 5.285 125.586 120.300 0.002 0.000 2.457 158 Y HA 0.557 5.106 4.550 -0.001 0.000 0.343 158 Y C -0.041 175.601 175.900 -0.429 0.000 0.994 158 Y CA -0.601 57.307 58.100 -0.321 0.000 1.031 158 Y CB 2.113 40.196 38.460 -0.628 0.000 1.246 158 Y HN 0.580 nan 8.280 nan 0.000 0.449 159 M N 3.985 123.385 119.600 -0.333 0.000 2.204 159 M HA 0.420 4.899 4.480 -0.001 0.000 0.293 159 M C -1.963 174.252 176.300 -0.141 0.000 0.994 159 M CA -0.342 54.893 55.300 -0.107 0.000 0.925 159 M CB 1.687 34.314 32.600 0.044 0.000 1.577 159 M HN 0.679 nan 8.290 nan 0.000 0.439 160 W N 2.614 124.042 121.300 0.212 0.000 2.578 160 W HA 0.278 4.937 4.660 -0.001 0.000 0.346 160 W C 0.301 176.942 176.519 0.205 0.000 1.075 160 W CA -0.426 57.026 57.345 0.178 0.000 1.233 160 W CB 1.287 30.821 29.460 0.124 0.000 1.358 160 W HN 0.643 nan 8.180 nan 0.000 0.574 161 D N -0.099 120.538 120.400 0.394 0.000 2.434 161 D HA 0.022 4.661 4.640 -0.001 0.000 0.232 161 D C 0.142 176.596 176.300 0.256 0.000 1.166 161 D CA 0.081 54.269 54.000 0.313 0.000 0.830 161 D CB -0.117 40.825 40.800 0.237 0.000 0.960 161 D HN 0.163 nan 8.370 nan 0.000 0.497 162 S N -1.832 114.016 115.700 0.247 0.000 2.638 162 S HA 0.511 4.980 4.470 -0.001 0.000 0.274 162 S C -0.699 173.922 174.600 0.037 0.000 1.157 162 S CA -0.960 57.307 58.200 0.112 0.000 0.826 162 S CB 1.617 64.857 63.200 0.066 0.000 1.139 162 S HN -0.094 nan 8.310 nan 0.000 0.474 163 V N 2.385 122.266 119.914 -0.055 0.000 2.405 163 V HA 0.274 4.393 4.120 -0.001 0.000 0.264 163 V C -0.262 175.731 176.094 -0.168 0.000 1.048 163 V CA -0.459 61.767 62.300 -0.123 0.000 0.966 163 V CB 0.098 31.836 31.823 -0.140 0.000 1.015 163 V HN 0.718 nan 8.190 nan 0.000 0.477 164 L N 10.068 131.140 121.223 -0.252 0.000 2.455 164 L HA 0.310 4.649 4.340 -0.001 0.000 0.272 164 L C -1.563 175.116 176.870 -0.318 0.000 1.174 164 L CA -0.976 53.638 54.840 -0.377 0.000 0.869 164 L CB 0.377 42.076 42.059 -0.600 0.000 1.130 164 L HN 0.452 nan 8.230 nan 0.000 0.474 165 P HA 0.161 nan 4.420 nan 0.000 0.272 165 P C -2.274 174.825 177.300 -0.334 0.000 1.230 165 P CA -1.425 61.538 63.100 -0.229 0.000 0.788 165 P CB 0.146 31.742 31.700 -0.173 0.000 0.949 166 P HA -0.253 nan 4.420 nan 0.000 0.218 166 P C 1.622 178.679 177.300 -0.406 0.000 1.154 166 P CA 1.877 64.704 63.100 -0.455 0.000 0.872 166 P CB -0.186 31.456 31.700 -0.098 0.000 0.790 167 E N -0.763 119.289 120.200 -0.247 0.000 2.110 167 E HA -0.218 4.131 4.350 -0.001 0.000 0.193 167 E C 1.441 177.898 176.600 -0.238 0.000 0.988 167 E CA 1.389 57.672 56.400 -0.195 0.000 0.804 167 E CB -1.237 28.383 29.700 -0.133 0.000 0.745 167 E HN 0.241 nan 8.360 nan 0.000 0.458 168 N N 1.099 119.618 118.700 -0.301 0.000 2.270 168 N HA -0.031 4.708 4.740 -0.001 0.000 0.181 168 N C 2.023 177.292 175.510 -0.402 0.000 1.016 168 N CA 0.845 53.687 53.050 -0.347 0.000 0.870 168 N CB -0.155 38.077 38.487 -0.425 0.000 0.979 168 N HN 0.238 nan 8.380 nan 0.000 0.431 169 I N 0.702 120.973 120.570 -0.498 0.000 2.179 169 I HA -0.204 3.966 4.170 -0.001 0.000 0.242 169 I C 2.203 178.146 176.117 -0.290 0.000 1.088 169 I CA 0.767 61.760 61.300 -0.512 0.000 1.357 169 I CB -0.810 36.578 38.000 -1.020 0.000 1.051 169 I HN 0.093 nan 8.210 nan 0.000 0.409 170 L N 0.506 121.563 121.223 -0.276 0.000 2.046 170 L HA -0.170 4.170 4.340 -0.001 0.000 0.208 170 L C 2.713 179.538 176.870 -0.076 0.000 1.077 170 L CA 1.455 56.238 54.840 -0.095 0.000 0.747 170 L CB -0.337 41.677 42.059 -0.076 0.000 0.896 170 L HN 0.085 nan 8.230 nan 0.000 0.432 171 S N -0.633 114.989 115.700 -0.130 0.000 2.370 171 S HA -0.229 4.240 4.470 -0.001 0.000 0.226 171 S C 2.100 176.630 174.600 -0.115 0.000 1.033 171 S CA 1.206 59.334 58.200 -0.120 0.000 1.011 171 S CB -0.512 62.611 63.200 -0.130 0.000 0.852 171 S HN 0.625 nan 8.310 nan 0.000 0.457 172 A N 0.529 123.289 122.820 -0.100 0.000 1.902 172 A HA -0.147 4.173 4.320 -0.001 0.000 0.217 172 A C 1.987 179.482 177.584 -0.147 0.000 1.181 172 A CA 1.755 53.776 52.037 -0.026 0.000 0.623 172 A CB -1.003 18.084 19.000 0.146 0.000 0.818 172 A HN 0.592 nan 8.150 nan 0.000 0.443 173 Y N 0.796 120.829 120.300 -0.446 0.000 2.181 173 Y HA -0.175 4.374 4.550 -0.001 0.000 0.288 173 Y C 2.099 177.758 175.900 -0.402 0.000 1.146 173 Y CA 2.104 59.726 58.100 -0.797 0.000 1.164 173 Y CB -0.476 37.713 38.460 -0.452 0.000 0.982 173 Y HN 0.470 nan 8.280 nan 0.000 0.515 174 Q N -0.404 119.172 119.800 -0.375 0.000 2.415 174 Q HA 0.184 4.523 4.340 -0.001 0.000 0.206 174 Q C 1.194 177.047 176.000 -0.245 0.000 0.946 174 Q CA 0.512 56.096 55.803 -0.366 0.000 0.951 174 Q CB 0.053 28.659 28.738 -0.220 0.000 1.026 174 Q HN 0.680 nan 8.270 nan 0.000 0.510 175 G N 1.428 110.103 108.800 -0.207 0.000 2.137 175 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.237 175 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.237 175 G C 0.271 175.122 174.900 -0.081 0.000 1.002 175 G CA 0.469 45.495 45.100 -0.123 0.000 0.702 175 G HN 0.354 nan 8.290 nan 0.000 0.515 176 T N -0.446 114.053 114.554 -0.093 0.000 3.466 176 T HA 0.586 4.935 4.350 -0.001 0.000 0.297 176 T C -2.208 172.442 174.700 -0.083 0.000 1.640 176 T CA -1.206 60.851 62.100 -0.071 0.000 1.631 176 T CB 2.428 71.259 68.868 -0.062 0.000 0.928 176 T HN 0.282 nan 8.240 nan 0.000 0.688 177 P HA 0.334 nan 4.420 nan 0.000 0.275 177 P C -0.180 177.112 177.300 -0.014 0.000 1.228 177 P CA -0.665 62.365 63.100 -0.117 0.000 0.786 177 P CB 0.989 32.408 31.700 -0.468 0.000 0.927 178 L N 4.981 126.275 121.223 0.118 0.000 2.426 178 L HA 0.251 4.590 4.340 -0.001 0.000 0.271 178 L C -1.836 175.271 176.870 0.396 0.000 1.169 178 L CA -1.266 53.689 54.840 0.192 0.000 0.836 178 L CB -0.880 41.236 42.059 0.096 0.000 1.112 178 L HN 0.307 nan 8.230 nan 0.000 0.465 179 P HA 0.049 nan 4.420 nan 0.000 0.261 179 P C -1.197 176.281 177.300 0.298 0.000 1.173 179 P CA 0.155 63.399 63.100 0.240 0.000 0.760 179 P CB 0.474 32.277 31.700 0.172 0.000 0.783 180 A N 3.212 126.070 122.820 0.062 0.000 2.330 180 A HA 0.401 4.720 4.320 -0.001 0.000 0.327 180 A C 0.881 178.426 177.584 -0.064 0.000 1.155 180 A CA -0.534 51.311 52.037 -0.321 0.000 0.803 180 A CB 0.589 19.023 19.000 -0.944 0.000 1.208 180 A HN 0.585 nan 8.150 nan 0.000 0.477 181 N N 1.965 120.675 118.700 0.016 0.000 2.299 181 N HA 0.044 4.784 4.740 -0.001 0.000 0.187 181 N C 0.679 176.239 175.510 0.082 0.000 1.099 181 N CA 0.716 53.817 53.050 0.085 0.000 0.867 181 N CB -0.161 38.406 38.487 0.133 0.000 0.974 181 N HN 0.597 nan 8.380 nan 0.000 0.477 182 I N -0.960 119.647 120.570 0.062 0.000 2.900 182 I HA 0.159 4.329 4.170 -0.001 0.000 0.251 182 I C -0.323 175.841 176.117 0.078 0.000 1.102 182 I CA 0.292 61.650 61.300 0.097 0.000 1.457 182 I CB 0.229 38.316 38.000 0.146 0.000 1.285 182 I HN -0.039 nan 8.210 nan 0.000 0.459 183 L N 0.815 122.057 121.223 0.031 0.000 2.408 183 L HA 0.500 4.839 4.340 -0.001 0.000 0.268 183 L C -1.196 175.645 176.870 -0.049 0.000 0.986 183 L CA -0.284 54.578 54.840 0.037 0.000 0.820 183 L CB 1.638 43.763 42.059 0.110 0.000 1.303 183 L HN 0.008 nan 8.230 nan 0.000 0.411 184 D N 1.787 122.170 120.400 -0.028 0.000 2.736 184 D HA 0.055 4.694 4.640 -0.001 0.000 0.243 184 D C 0.302 176.532 176.300 -0.117 0.000 1.304 184 D CA -0.379 53.579 54.000 -0.069 0.000 0.934 184 D CB 1.425 42.271 40.800 0.077 0.000 1.382 184 D HN 0.621 nan 8.370 nan 0.000 0.571 185 W N 3.241 124.108 121.300 -0.722 0.000 2.350 185 W HA -0.157 4.502 4.660 -0.001 0.000 0.289 185 W C 1.024 177.439 176.519 -0.174 0.000 1.215 185 W CA 0.903 57.952 57.345 -0.494 0.000 1.236 185 W CB 0.493 29.527 29.460 -0.710 0.000 1.130 185 W HN 0.578 nan 8.180 nan 0.000 0.541 186 Q N -0.730 119.099 119.800 0.049 0.000 2.403 186 Q HA 0.139 4.478 4.340 -0.001 0.000 0.203 186 Q C 0.394 176.405 176.000 0.018 0.000 0.932 186 Q CA 0.425 56.260 55.803 0.052 0.000 0.945 186 Q CB 0.444 29.286 28.738 0.173 0.000 1.045 186 Q HN 0.091 nan 8.270 nan 0.000 0.511 187 A N 0.916 123.747 122.820 0.019 0.000 3.464 187 A HA 0.321 4.640 4.320 -0.001 0.000 0.243 187 A C -1.296 176.354 177.584 0.111 0.000 1.100 187 A CA -0.538 51.541 52.037 0.070 0.000 0.957 187 A CB 0.160 19.217 19.000 0.094 0.000 1.340 187 A HN 0.185 nan 8.150 nan 0.000 0.645 188 L N 0.905 122.151 121.223 0.039 0.000 2.276 188 L HA 0.437 4.776 4.340 -0.001 0.000 0.286 188 L C 0.154 177.076 176.870 0.086 0.000 1.061 188 L CA -0.076 54.796 54.840 0.052 0.000 0.807 188 L CB 1.030 43.060 42.059 -0.047 0.000 1.177 188 L HN 0.558 nan 8.230 nan 0.000 0.429 189 N N 3.724 122.366 118.700 -0.097 0.000 2.462 189 N HA 0.400 5.139 4.740 -0.001 0.000 0.242 189 N C -1.623 173.848 175.510 -0.064 0.000 1.010 189 N CA -0.484 52.385 53.050 -0.302 0.000 0.939 189 N CB 0.425 38.485 38.487 -0.712 0.000 1.127 189 N HN 0.533 nan 8.380 nan 0.000 0.509 190 Y N 0.328 120.576 120.300 -0.087 0.000 2.588 190 Y HA 0.571 5.120 4.550 -0.001 0.000 0.343 190 Y C -1.344 174.514 175.900 -0.070 0.000 1.065 190 Y CA -1.220 56.851 58.100 -0.049 0.000 1.038 190 Y CB 1.156 39.649 38.460 0.055 0.000 1.297 190 Y HN 0.245 nan 8.280 nan 0.000 0.467 191 E N 2.902 123.147 120.200 0.075 0.000 2.218 191 E HA 0.457 4.806 4.350 -0.001 0.000 0.263 191 E C -1.317 175.273 176.600 -0.017 0.000 0.879 191 E CA -0.667 55.725 56.400 -0.014 0.000 0.762 191 E CB 2.539 32.200 29.700 -0.065 0.000 1.166 191 E HN 0.620 nan 8.360 nan 0.000 0.415 192 I N 3.363 123.938 120.570 0.008 0.000 2.441 192 I HA 0.202 4.372 4.170 -0.001 0.000 0.287 192 I C 0.046 176.061 176.117 -0.169 0.000 1.049 192 I CA -0.220 61.010 61.300 -0.117 0.000 1.381 192 I CB 0.385 38.363 38.000 -0.037 0.000 1.409 192 I HN 0.228 nan 8.210 nan 0.000 0.523 193 R N 5.030 125.349 120.500 -0.303 0.000 2.451 193 R HA 0.571 4.910 4.340 -0.001 0.000 0.307 193 R C 0.156 176.366 176.300 -0.150 0.000 0.965 193 R CA -0.245 55.687 56.100 -0.281 0.000 0.865 193 R CB 1.442 31.415 30.300 -0.545 0.000 1.174 193 R HN 0.922 nan 8.270 nan 0.000 0.455 194 G N 2.342 111.128 108.800 -0.023 0.000 2.512 194 G HA2 -0.359 3.601 3.960 -0.001 0.000 0.240 194 G HA3 -0.359 3.601 3.960 -0.001 0.000 0.240 194 G C -1.105 173.862 174.900 0.113 0.000 1.246 194 G CA -0.212 44.925 45.100 0.061 0.000 0.919 194 G HN 0.515 nan 8.290 nan 0.000 0.577 195 Y N 1.596 121.888 120.300 -0.014 0.000 2.636 195 Y HA 0.554 5.103 4.550 -0.001 0.000 0.341 195 Y C 0.297 176.160 175.900 -0.062 0.000 1.169 195 Y CA -0.876 57.210 58.100 -0.024 0.000 1.498 195 Y CB -0.016 38.444 38.460 0.001 0.000 1.362 195 Y HN 0.587 nan 8.280 nan 0.000 0.494 196 V N 7.038 126.849 119.914 -0.172 0.000 2.686 196 V HA 0.441 4.560 4.120 -0.001 0.000 0.306 196 V C -0.607 175.328 176.094 -0.265 0.000 1.065 196 V CA -0.979 61.077 62.300 -0.407 0.000 0.894 196 V CB 2.123 33.621 31.823 -0.541 0.000 1.004 196 V HN 0.311 nan 8.190 nan 0.000 0.424 197 I N 4.843 125.247 120.570 -0.276 0.000 2.465 197 I HA 0.506 4.676 4.170 -0.001 0.000 0.291 197 I C -0.173 175.922 176.117 -0.037 0.000 1.014 197 I CA -0.665 60.566 61.300 -0.115 0.000 1.093 197 I CB 2.134 40.063 38.000 -0.118 0.000 1.267 197 I HN 0.498 nan 8.210 nan 0.000 0.431 198 I N 6.394 126.969 120.570 0.008 0.000 2.371 198 I HA 0.212 4.381 4.170 -0.001 0.000 0.290 198 I C 0.400 176.514 176.117 -0.005 0.000 1.028 198 I CA 0.006 61.299 61.300 -0.011 0.000 1.345 198 I CB 0.348 38.320 38.000 -0.047 0.000 1.407 198 I HN 0.325 nan 8.210 nan 0.000 0.501 199 K N 6.753 127.158 120.400 0.008 0.000 2.482 199 K HA 0.532 4.851 4.320 -0.001 0.000 0.257 199 K C -2.648 173.965 176.600 0.022 0.000 0.969 199 K CA -2.019 54.284 56.287 0.027 0.000 0.842 199 K CB 2.032 34.567 32.500 0.058 0.000 1.359 199 K HN 0.063 nan 8.250 nan 0.000 0.441 200 P HA -0.000 nan 4.420 nan 0.000 0.266 200 P C -0.430 176.855 177.300 -0.025 0.000 1.195 200 P CA -0.418 62.678 63.100 -0.006 0.000 0.768 200 P CB 0.334 32.032 31.700 -0.003 0.000 0.838 201 L N 5.126 126.287 121.223 -0.104 0.000 2.369 201 L HA 0.119 4.459 4.340 -0.001 0.000 0.279 201 L C 0.773 177.474 176.870 -0.281 0.000 1.108 201 L CA 0.354 55.012 54.840 -0.302 0.000 0.852 201 L CB 0.208 42.020 42.059 -0.413 0.000 1.169 201 L HN 0.270 nan 8.230 nan 0.000 0.452 202 V N 3.140 122.911 119.914 -0.238 0.000 3.605 202 V HA 0.142 4.262 4.120 -0.001 0.000 0.284 202 V C 0.853 176.955 176.094 0.013 0.000 1.386 202 V CA 0.192 62.462 62.300 -0.050 0.000 1.053 202 V CB -0.260 31.617 31.823 0.091 0.000 0.857 202 V HN 0.930 nan 8.190 nan 0.000 0.436 203 W N -0.590 120.722 121.300 0.019 0.000 3.239 203 W HA 0.624 5.284 4.660 -0.000 0.000 0.348 203 W C 0.019 176.488 176.519 -0.083 0.000 1.183 203 W CA -0.474 56.836 57.345 -0.059 0.000 1.819 203 W CB -0.556 28.801 29.460 -0.171 0.000 1.091 203 W HN 0.059 nan 8.180 nan 0.000 0.629 204 V N 0.000 119.833 119.914 -0.134 0.000 2.409 204 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 204 V CA 0.000 62.241 62.300 -0.098 0.000 1.235 204 V CB 0.000 31.689 31.823 -0.223 0.000 1.184 204 V HN 0.000 nan 8.190 nan 0.000 0.556