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 2pvn_1_A DATA FIRST_RESID 6 DATA SEQUENCE MSKARVYADV NVLRPKEYWD YEALTVQWGE QDDYEVVRKV GRGKYSEVFE DATA SEQUENCE GINVNNNEKC IIKILKPVKK KKIKREIKIL QNLXGGPNIV KLLDIVRDQH DATA SEQUENCE SKTPSLIFEY VNNTDFKVLY PTLTDYDIRY YIYELLKALD YCHSQGIMHR DATA SEQUENCE DVKPHNVMID HELRKLRLID WGLAEFYHPG KEYNVRVASR YFKGPELLVD DATA SEQUENCE LQDYDYSLDM WSLGCMFAGM IFRKEPFFYG HDNHDQLVKI AKVLGTDGLN DATA SEQUENCE AYLNKYRIEL DPQLEALVGR HSRKPWLKFM NADNQHLVSP EAIDFLDKLL DATA SEQUENCE RYDHQERLTA LEAMTHPYFQ QVRAAENS 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 6 M HA 0.000 nan 4.480 nan 0.000 0.227 6 M C 0.000 176.421 176.300 0.201 0.000 1.140 6 M CA 0.000 55.376 55.300 0.127 0.000 0.988 6 M CB 0.000 32.645 32.600 0.075 0.000 1.302 7 S N 2.122 117.961 115.700 0.232 0.000 2.566 7 S HA 0.955 5.445 4.470 0.033 0.000 0.298 7 S C -0.766 173.980 174.600 0.244 0.000 1.083 7 S CA -0.377 58.011 58.200 0.313 0.000 0.978 7 S CB 2.261 65.716 63.200 0.425 0.000 1.073 7 S HN 0.824 nan 8.310 nan 0.000 0.491 8 K N 1.246 121.805 120.400 0.265 0.000 2.234 8 K HA 0.826 5.166 4.320 0.033 0.000 0.263 8 K C -1.198 175.533 176.600 0.218 0.000 1.006 8 K CA -1.092 55.354 56.287 0.265 0.000 0.854 8 K CB 0.736 33.373 32.500 0.228 0.000 1.497 8 K HN 0.622 nan 8.250 nan 0.000 0.417 9 A N 0.657 123.581 122.820 0.174 0.000 2.310 9 A HA 0.395 4.735 4.320 0.033 0.000 0.299 9 A C 0.297 177.927 177.584 0.077 0.000 1.147 9 A CA -0.748 51.300 52.037 0.019 0.000 0.818 9 A CB 0.679 19.526 19.000 -0.255 0.000 1.096 9 A HN 0.734 nan 8.150 nan 0.000 0.495 10 R N 0.498 121.028 120.500 0.050 0.000 2.200 10 R HA 0.100 4.459 4.340 0.033 0.000 0.208 10 R C 0.362 176.656 176.300 -0.010 0.000 1.033 10 R CA 1.295 57.412 56.100 0.029 0.000 1.000 10 R CB -0.198 30.112 30.300 0.016 0.000 0.906 10 R HN 0.726 nan 8.270 nan 0.000 0.462 11 V N -5.324 114.572 119.914 -0.030 0.000 3.159 11 V HA 0.301 4.440 4.120 0.033 0.000 0.308 11 V C -0.634 175.460 176.094 -0.001 0.000 1.190 11 V CA -1.311 60.887 62.300 -0.170 0.000 1.037 11 V CB 1.429 32.959 31.823 -0.487 0.000 1.060 11 V HN 0.331 nan 8.190 nan 0.000 0.437 12 Y N 0.005 120.353 120.300 0.080 0.000 4.236 12 Y HA -0.300 4.269 4.550 0.032 0.000 0.220 12 Y C 1.755 177.837 175.900 0.305 0.000 1.115 12 Y CA 0.911 59.077 58.100 0.109 0.000 1.811 12 Y CB -2.161 36.230 38.460 -0.114 0.000 1.581 12 Y HN 1.078 nan 8.280 nan 0.000 0.643 13 A N 0.195 123.245 122.820 0.384 0.000 2.015 13 A HA -0.125 4.215 4.320 0.033 0.000 0.219 13 A C 1.745 179.536 177.584 0.345 0.000 1.163 13 A CA 1.691 53.982 52.037 0.424 0.000 0.646 13 A CB -0.260 18.920 19.000 0.300 0.000 0.806 13 A HN 0.482 nan 8.150 nan 0.000 0.448 14 D N -0.889 119.658 120.400 0.244 0.000 2.559 14 D HA 0.204 4.863 4.640 0.033 0.000 0.234 14 D C 0.955 177.341 176.300 0.143 0.000 1.226 14 D CA 0.125 54.223 54.000 0.163 0.000 0.830 14 D CB -0.534 40.336 40.800 0.116 0.000 1.028 14 D HN 0.116 nan 8.370 nan 0.000 0.492 15 V N 0.894 120.917 119.914 0.181 0.000 2.237 15 V HA -0.222 3.917 4.120 0.033 0.000 0.245 15 V C 2.007 178.144 176.094 0.072 0.000 1.046 15 V CA 1.547 63.908 62.300 0.102 0.000 1.007 15 V CB -0.634 31.242 31.823 0.088 0.000 0.638 15 V HN 0.334 nan 8.190 nan 0.000 0.445 16 N N 0.008 118.773 118.700 0.108 0.000 2.573 16 N HA -0.065 4.695 4.740 0.033 0.000 0.187 16 N C 1.464 177.008 175.510 0.057 0.000 1.107 16 N CA 0.699 53.808 53.050 0.099 0.000 0.918 16 N CB 0.022 38.456 38.487 -0.089 0.000 0.966 16 N HN 0.366 nan 8.380 nan 0.000 0.448 17 V N 0.938 120.890 119.914 0.064 0.000 2.261 17 V HA -0.148 3.992 4.120 0.033 0.000 0.235 17 V C 2.022 178.188 176.094 0.121 0.000 1.044 17 V CA 0.992 63.334 62.300 0.070 0.000 1.007 17 V CB -0.483 31.372 31.823 0.054 0.000 0.647 17 V HN 0.070 nan 8.190 nan 0.000 0.462 18 L N 0.194 121.471 121.223 0.090 0.000 2.556 18 L HA -0.096 4.264 4.340 0.033 0.000 0.230 18 L C 1.330 178.255 176.870 0.093 0.000 1.163 18 L CA 1.388 56.276 54.840 0.081 0.000 0.819 18 L CB -0.992 41.100 42.059 0.055 0.000 0.939 18 L HN 0.194 nan 8.230 nan 0.000 0.452 19 R N 0.172 120.748 120.500 0.126 0.000 2.357 19 R HA 0.290 4.649 4.340 0.033 0.000 0.296 19 R C -2.060 174.393 176.300 0.256 0.000 1.052 19 R CA -1.949 54.232 56.100 0.135 0.000 0.988 19 R CB 0.186 30.517 30.300 0.051 0.000 1.025 19 R HN -0.104 nan 8.270 nan 0.000 0.469 20 P HA -0.112 nan 4.420 nan 0.000 0.267 20 P C 0.337 177.674 177.300 0.062 0.000 1.201 20 P CA 0.192 63.361 63.100 0.115 0.000 0.775 20 P CB 0.598 32.333 31.700 0.059 0.000 0.854 21 K N 2.433 122.764 120.400 -0.115 0.000 2.147 21 K HA -0.189 4.151 4.320 0.033 0.000 0.205 21 K C 1.550 177.627 176.600 -0.872 0.000 1.049 21 K CA 1.286 57.159 56.287 -0.691 0.000 0.936 21 K CB -0.033 32.159 32.500 -0.513 0.000 0.722 21 K HN 0.445 nan 8.250 nan 0.000 0.446 22 E N -0.097 119.869 120.200 -0.389 0.000 2.209 22 E HA -0.262 4.108 4.350 0.033 0.000 0.196 22 E C 1.819 178.292 176.600 -0.213 0.000 0.993 22 E CA 1.142 57.375 56.400 -0.279 0.000 0.819 22 E CB -0.758 28.865 29.700 -0.127 0.000 0.745 22 E HN 0.530 nan 8.360 nan 0.000 0.477 23 Y N 1.775 121.946 120.300 -0.215 0.000 2.200 23 Y HA -0.190 4.380 4.550 0.033 0.000 0.290 23 Y C 2.081 177.980 175.900 -0.002 0.000 1.137 23 Y CA 2.190 60.294 58.100 0.006 0.000 1.163 23 Y CB -0.158 38.409 38.460 0.177 0.000 0.988 23 Y HN 0.220 nan 8.280 nan 0.000 0.518 24 W N -1.089 120.147 121.300 -0.107 0.000 3.058 24 W HA 0.239 4.919 4.660 0.033 0.000 0.306 24 W C 0.052 176.218 176.519 -0.588 0.000 1.188 24 W CA 0.296 57.119 57.345 -0.870 0.000 1.651 24 W CB -0.782 28.382 29.460 -0.494 0.000 1.051 24 W HN 0.090 nan 8.180 nan 0.000 0.592 25 D N 2.354 122.243 120.400 -0.851 0.000 2.767 25 D HA -0.068 4.592 4.640 0.033 0.000 0.231 25 D C 1.529 177.612 176.300 -0.362 0.000 1.105 25 D CA -0.303 53.299 54.000 -0.664 0.000 1.024 25 D CB -0.841 39.457 40.800 -0.837 0.000 1.123 25 D HN 0.287 nan 8.370 nan 0.000 0.470 26 Y N -0.378 119.769 120.300 -0.255 0.000 2.446 26 Y HA -0.128 4.441 4.550 0.033 0.000 0.287 26 Y C 1.373 177.233 175.900 -0.067 0.000 1.159 26 Y CA 0.917 58.952 58.100 -0.109 0.000 1.297 26 Y CB -0.469 38.015 38.460 0.039 0.000 0.974 26 Y HN 0.180 nan 8.280 nan 0.000 0.557 27 E N 0.640 120.565 120.200 -0.459 0.000 2.427 27 E HA 0.057 4.426 4.350 0.033 0.000 0.196 27 E C 1.877 178.379 176.600 -0.163 0.000 1.028 27 E CA 0.483 56.702 56.400 -0.302 0.000 0.864 27 E CB -0.018 29.451 29.700 -0.384 0.000 0.813 27 E HN 0.642 nan 8.360 nan 0.000 0.514 28 A N 0.843 123.558 122.820 -0.175 0.000 2.307 28 A HA 0.099 4.439 4.320 0.033 0.000 0.218 28 A C 0.672 178.201 177.584 -0.092 0.000 1.228 28 A CA -0.292 51.665 52.037 -0.134 0.000 0.857 28 A CB -0.060 18.837 19.000 -0.172 0.000 0.897 28 A HN 0.140 nan 8.150 nan 0.000 0.495 29 L N 0.292 121.475 121.223 -0.067 0.000 2.461 29 L HA 0.389 4.749 4.340 0.033 0.000 0.272 29 L C -0.312 176.535 176.870 -0.039 0.000 1.197 29 L CA 1.151 55.963 54.840 -0.046 0.000 0.836 29 L CB 0.799 42.850 42.059 -0.013 0.000 1.105 29 L HN 0.049 nan 8.230 nan 0.000 0.477 30 T N 4.469 118.993 114.554 -0.050 0.000 2.934 30 T HA 0.355 4.725 4.350 0.033 0.000 0.328 30 T C -0.541 174.104 174.700 -0.091 0.000 1.068 30 T CA -0.435 61.642 62.100 -0.038 0.000 1.018 30 T CB 0.739 69.595 68.868 -0.021 0.000 1.009 30 T HN 0.411 nan 8.240 nan 0.000 0.471 31 V N 4.886 124.712 119.914 -0.146 0.000 2.493 31 V HA 0.072 4.211 4.120 0.033 0.000 0.292 31 V C 0.385 176.223 176.094 -0.426 0.000 1.016 31 V CA -0.053 62.005 62.300 -0.404 0.000 1.097 31 V CB 0.304 31.684 31.823 -0.738 0.000 0.947 31 V HN 0.698 nan 8.190 nan 0.000 0.479 32 Q N 4.617 124.198 119.800 -0.366 0.000 2.465 32 Q HA 0.241 4.601 4.340 0.033 0.000 0.237 32 Q C -0.723 175.154 176.000 -0.204 0.000 1.051 32 Q CA -0.143 55.555 55.803 -0.176 0.000 0.874 32 Q CB 0.821 29.507 28.738 -0.086 0.000 1.207 32 Q HN 0.711 nan 8.270 nan 0.000 0.508 33 W N 1.462 122.768 121.300 0.010 0.000 2.216 33 W HA 0.434 5.114 4.660 0.034 0.000 0.326 33 W C 1.218 177.752 176.519 0.026 0.000 1.319 33 W CA -0.210 57.145 57.345 0.016 0.000 1.213 33 W CB 0.591 30.061 29.460 0.018 0.000 1.171 33 W HN 0.577 nan 8.180 nan 0.000 0.557 34 G N 1.058 110.016 108.800 0.263 0.000 2.531 34 G HA2 0.264 4.243 3.960 0.033 0.000 0.281 34 G HA3 0.264 4.243 3.960 0.033 0.000 0.281 34 G C -0.907 174.114 174.900 0.202 0.000 1.382 34 G CA -0.628 44.589 45.100 0.196 0.000 1.045 34 G HN 0.318 nan 8.290 nan 0.000 0.533 35 E N -0.224 120.069 120.200 0.154 0.000 2.146 35 E HA 0.125 4.494 4.350 0.033 0.000 0.282 35 E C 1.124 177.807 176.600 0.139 0.000 0.989 35 E CA -0.316 56.149 56.400 0.109 0.000 0.799 35 E CB 1.605 31.331 29.700 0.043 0.000 1.088 35 E HN 0.599 nan 8.360 nan 0.000 0.397 36 Q N 3.470 123.351 119.800 0.135 0.000 2.112 36 Q HA -0.214 4.146 4.340 0.033 0.000 0.206 36 Q C 0.558 176.630 176.000 0.120 0.000 0.987 36 Q CA 1.870 57.766 55.803 0.154 0.000 0.858 36 Q CB 0.298 29.093 28.738 0.095 0.000 0.905 36 Q HN 0.517 nan 8.270 nan 0.000 0.420 37 D N 0.786 121.211 120.400 0.041 0.000 2.149 37 D HA -0.176 4.484 4.640 0.033 0.000 0.198 37 D C 1.275 177.525 176.300 -0.083 0.000 0.990 37 D CA 1.128 55.123 54.000 -0.008 0.000 0.839 37 D CB -0.361 40.426 40.800 -0.022 0.000 0.948 37 D HN 0.390 nan 8.370 nan 0.000 0.460 38 D N -0.289 119.998 120.400 -0.189 0.000 2.322 38 D HA -0.167 4.493 4.640 0.033 0.000 0.210 38 D C -0.062 175.780 176.300 -0.763 0.000 0.983 38 D CA 0.985 54.682 54.000 -0.504 0.000 0.902 38 D CB 0.049 40.415 40.800 -0.723 0.000 0.905 38 D HN 0.367 nan 8.370 nan 0.000 0.483 39 Y N 0.100 120.410 120.300 0.016 0.000 2.391 39 Y HA 0.365 4.935 4.550 0.033 0.000 0.341 39 Y C 0.177 176.079 175.900 0.004 0.000 0.965 39 Y CA -0.900 57.211 58.100 0.018 0.000 1.067 39 Y CB 1.561 40.040 38.460 0.032 0.000 1.199 39 Y HN -0.301 nan 8.280 nan 0.000 0.450 40 E N 1.950 122.220 120.200 0.117 0.000 2.199 40 E HA 0.468 4.837 4.350 0.033 0.000 0.269 40 E C -1.176 175.451 176.600 0.046 0.000 0.899 40 E CA -1.162 55.268 56.400 0.050 0.000 0.772 40 E CB 2.928 32.636 29.700 0.014 0.000 1.155 40 E HN 0.292 nan 8.360 nan 0.000 0.408 41 V N 3.761 123.663 119.914 -0.020 0.000 2.446 41 V HA -0.054 4.086 4.120 0.033 0.000 0.276 41 V C 1.000 177.099 176.094 0.007 0.000 1.030 41 V CA 0.372 62.640 62.300 -0.053 0.000 1.033 41 V CB 0.860 32.503 31.823 -0.300 0.000 0.993 41 V HN 0.639 nan 8.190 nan 0.000 0.477 42 V N 5.951 125.909 119.914 0.073 0.000 2.326 42 V HA 0.151 4.290 4.120 0.033 0.000 0.238 42 V C 0.798 176.958 176.094 0.110 0.000 1.038 42 V CA 1.326 63.668 62.300 0.069 0.000 1.032 42 V CB -0.104 31.750 31.823 0.051 0.000 0.675 42 V HN 1.007 nan 8.190 nan 0.000 0.467 43 R N 0.012 120.624 120.500 0.186 0.000 2.663 43 R HA 0.454 4.814 4.340 0.033 0.000 0.267 43 R C -0.907 175.590 176.300 0.327 0.000 1.038 43 R CA -0.819 55.416 56.100 0.225 0.000 0.886 43 R CB 1.713 32.095 30.300 0.136 0.000 1.249 43 R HN 0.026 nan 8.270 nan 0.000 0.463 44 K N 0.931 121.509 120.400 0.297 0.000 2.295 44 K HA 0.207 4.547 4.320 0.033 0.000 0.270 44 K C 0.447 177.034 176.600 -0.020 0.000 1.011 44 K CA 0.128 56.429 56.287 0.023 0.000 0.953 44 K CB 1.158 33.616 32.500 -0.070 0.000 0.956 44 K HN 0.577 nan 8.250 nan 0.000 0.477 45 V N -0.829 119.019 119.914 -0.109 0.000 3.332 45 V HA 0.442 4.582 4.120 0.033 0.000 0.263 45 V C 0.336 176.388 176.094 -0.071 0.000 1.562 45 V CA 0.296 62.574 62.300 -0.036 0.000 1.040 45 V CB 0.392 32.239 31.823 0.039 0.000 0.857 45 V HN 0.764 nan 8.190 nan 0.000 0.428 46 G N 0.885 109.602 108.800 -0.138 0.000 2.608 46 G HA2 0.772 4.752 3.960 0.033 0.000 0.291 46 G HA3 0.772 4.752 3.960 0.033 0.000 0.291 46 G C -1.685 173.131 174.900 -0.140 0.000 1.425 46 G CA -0.418 44.622 45.100 -0.101 0.000 0.787 46 G HN 0.796 nan 8.290 nan 0.000 0.484 47 R N -1.305 119.149 120.500 -0.077 0.000 2.664 47 R HA 0.814 5.174 4.340 0.033 0.000 0.266 47 R C -0.231 176.051 176.300 -0.031 0.000 1.046 47 R CA -0.192 55.868 56.100 -0.067 0.000 0.885 47 R CB 1.006 31.260 30.300 -0.076 0.000 1.254 47 R HN 1.421 nan 8.270 nan 0.000 0.465 48 G N 0.360 109.146 108.800 -0.023 0.000 3.015 48 G HA2 0.402 4.382 3.960 0.033 0.000 0.281 48 G HA3 0.402 4.382 3.960 0.033 0.000 0.281 48 G C -0.653 174.178 174.900 -0.116 0.000 1.386 48 G CA -1.008 44.071 45.100 -0.035 0.000 0.959 48 G HN 0.618 nan 8.290 nan 0.000 0.522 49 K N -1.211 119.017 120.400 -0.286 0.000 2.486 49 K HA 0.080 4.420 4.320 0.033 0.000 0.194 49 K C 0.393 176.640 176.600 -0.588 0.000 1.033 49 K CA 1.001 57.007 56.287 -0.468 0.000 1.004 49 K CB 0.011 32.142 32.500 -0.615 0.000 0.798 49 K HN 0.435 nan 8.250 nan 0.000 0.495 50 Y N 1.081 121.398 120.300 0.028 0.000 2.481 50 Y HA 0.175 4.744 4.550 0.033 0.000 0.247 50 Y C 0.568 176.503 175.900 0.059 0.000 1.151 50 Y CA -0.373 57.752 58.100 0.043 0.000 1.238 50 Y CB 0.791 39.275 38.460 0.040 0.000 1.179 50 Y HN 0.207 nan 8.280 nan 0.000 0.524 51 S N -1.414 114.367 115.700 0.134 0.000 2.663 51 S HA 0.437 4.926 4.470 0.033 0.000 0.264 51 S C -1.472 173.170 174.600 0.071 0.000 1.112 51 S CA -1.233 57.046 58.200 0.131 0.000 0.823 51 S CB 1.898 65.201 63.200 0.172 0.000 1.111 51 S HN 0.084 nan 8.310 nan 0.000 0.476 52 E N 0.016 120.267 120.200 0.085 0.000 2.238 52 E HA 0.687 5.057 4.350 0.033 0.000 0.267 52 E C -1.445 175.094 176.600 -0.102 0.000 0.887 52 E CA -1.074 55.295 56.400 -0.051 0.000 0.769 52 E CB 2.337 32.043 29.700 0.010 0.000 1.187 52 E HN 0.487 nan 8.360 nan 0.000 0.416 53 V N 3.305 123.006 119.914 -0.355 0.000 2.540 53 V HA 0.501 4.640 4.120 0.033 0.000 0.302 53 V C -1.023 174.792 176.094 -0.465 0.000 1.035 53 V CA -0.725 61.452 62.300 -0.205 0.000 0.873 53 V CB 0.602 32.390 31.823 -0.059 0.000 0.992 53 V HN 0.508 nan 8.190 nan 0.000 0.428 54 F N 1.082 121.105 119.950 0.121 0.000 2.577 54 F HA 0.525 5.072 4.527 0.033 0.000 0.318 54 F C 0.254 176.147 175.800 0.155 0.000 1.065 54 F CA -0.915 57.157 58.000 0.120 0.000 0.929 54 F CB 1.591 40.652 39.000 0.101 0.000 1.237 54 F HN 0.482 nan 8.300 nan 0.000 0.468 55 E N 0.825 121.234 120.200 0.349 0.000 2.331 55 E HA 0.576 4.945 4.350 0.033 0.000 0.272 55 E C -0.333 176.402 176.600 0.226 0.000 1.036 55 E CA -0.197 56.383 56.400 0.301 0.000 0.864 55 E CB 1.134 30.968 29.700 0.223 0.000 1.035 55 E HN 0.864 nan 8.360 nan 0.000 0.408 56 G N 3.192 112.099 108.800 0.179 0.000 3.015 56 G HA2 0.600 4.579 3.960 0.033 0.000 0.281 56 G HA3 0.600 4.579 3.960 0.033 0.000 0.281 56 G C -1.423 173.536 174.900 0.098 0.000 1.386 56 G CA -0.754 44.433 45.100 0.145 0.000 0.959 56 G HN 0.602 nan 8.290 nan 0.000 0.522 57 I N -0.128 120.510 120.570 0.114 0.000 2.607 57 I HA 0.386 4.576 4.170 0.033 0.000 0.290 57 I C -0.919 175.266 176.117 0.113 0.000 1.129 57 I CA -0.876 60.474 61.300 0.083 0.000 1.042 57 I CB 2.039 40.053 38.000 0.024 0.000 1.242 57 I HN 0.572 nan 8.210 nan 0.000 0.421 58 N N 5.831 124.601 118.700 0.116 0.000 2.402 58 N HA 0.115 4.875 4.740 0.033 0.000 0.259 58 N C 1.431 176.892 175.510 -0.082 0.000 1.167 58 N CA -0.235 52.813 53.050 -0.003 0.000 0.949 58 N CB 1.074 39.614 38.487 0.089 0.000 1.212 58 N HN 0.606 nan 8.380 nan 0.000 0.493 59 V N 1.543 121.373 119.914 -0.139 0.000 2.439 59 V HA -0.323 3.817 4.120 0.033 0.000 0.253 59 V C 1.199 177.244 176.094 -0.082 0.000 1.074 59 V CA 1.978 64.220 62.300 -0.097 0.000 1.076 59 V CB -0.817 30.943 31.823 -0.105 0.000 0.664 59 V HN 0.663 nan 8.190 nan 0.000 0.461 60 N N 2.798 121.435 118.700 -0.105 0.000 2.081 60 N HA -0.116 4.643 4.740 0.033 0.000 0.191 60 N C 1.499 176.987 175.510 -0.037 0.000 1.053 60 N CA 1.807 54.816 53.050 -0.068 0.000 0.846 60 N CB -0.709 37.734 38.487 -0.073 0.000 1.032 60 N HN 0.821 nan 8.380 nan 0.000 0.431 61 N N 0.209 118.894 118.700 -0.025 0.000 2.521 61 N HA -0.002 4.757 4.740 0.033 0.000 0.188 61 N C -0.471 175.041 175.510 0.003 0.000 1.146 61 N CA 0.243 53.292 53.050 -0.002 0.000 0.893 61 N CB -0.310 38.187 38.487 0.016 0.000 0.975 61 N HN 0.139 nan 8.380 nan 0.000 0.451 62 N N -0.649 118.048 118.700 -0.005 0.000 2.713 62 N HA -0.200 4.559 4.740 0.033 0.000 0.251 62 N C -1.137 174.377 175.510 0.006 0.000 1.117 62 N CA 0.999 54.047 53.050 -0.002 0.000 0.770 62 N CB -1.157 37.327 38.487 -0.005 0.000 1.137 62 N HN 0.668 nan 8.380 nan 0.000 0.566 63 E N 0.819 121.033 120.200 0.024 0.000 2.277 63 E HA 0.264 4.634 4.350 0.033 0.000 0.274 63 E C 0.107 176.730 176.600 0.038 0.000 1.022 63 E CA -0.550 55.870 56.400 0.033 0.000 0.853 63 E CB 1.209 30.943 29.700 0.058 0.000 1.086 63 E HN 0.062 nan 8.360 nan 0.000 0.397 64 K N 1.045 121.439 120.400 -0.010 0.000 2.380 64 K HA 0.186 4.526 4.320 0.033 0.000 0.267 64 K C -0.128 176.530 176.600 0.097 0.000 0.990 64 K CA -0.149 56.090 56.287 -0.081 0.000 0.946 64 K CB 0.204 32.452 32.500 -0.420 0.000 0.937 64 K HN 0.618 nan 8.250 nan 0.000 0.491 65 C N -0.516 118.876 119.300 0.153 0.000 3.320 65 C HA 0.606 5.086 4.460 0.033 0.000 0.335 65 C C -1.305 173.877 174.990 0.320 0.000 1.430 65 C CA -1.214 57.959 59.018 0.257 0.000 1.271 65 C CB 0.639 28.501 27.740 0.204 0.000 1.609 65 C HN 0.595 nan 8.230 nan 0.000 0.457 66 I N 2.051 122.802 120.570 0.303 0.000 2.389 66 I HA 0.455 4.644 4.170 0.033 0.000 0.288 66 I C -0.396 175.885 176.117 0.272 0.000 0.999 66 I CA -0.651 60.842 61.300 0.323 0.000 1.129 66 I CB 1.459 39.646 38.000 0.313 0.000 1.288 66 I HN 0.652 nan 8.210 nan 0.000 0.444 67 I N 6.245 126.980 120.570 0.276 0.000 2.312 67 I HA 0.286 4.476 4.170 0.033 0.000 0.290 67 I C 0.369 176.686 176.117 0.334 0.000 1.008 67 I CA -0.569 60.874 61.300 0.238 0.000 1.226 67 I CB 1.124 39.255 38.000 0.219 0.000 1.371 67 I HN 0.424 nan 8.210 nan 0.000 0.468 68 K N 8.309 128.891 120.400 0.304 0.000 2.347 68 K HA 0.477 4.816 4.320 0.033 0.000 0.262 68 K C -0.733 176.024 176.600 0.262 0.000 1.052 68 K CA -0.482 55.998 56.287 0.321 0.000 0.946 68 K CB 0.630 33.408 32.500 0.465 0.000 1.220 68 K HN 0.605 nan 8.250 nan 0.000 0.450 69 I N 6.680 127.422 120.570 0.287 0.000 2.322 69 I HA 0.093 4.282 4.170 0.033 0.000 0.292 69 I C 0.300 176.542 176.117 0.208 0.000 1.060 69 I CA -0.541 60.904 61.300 0.243 0.000 1.309 69 I CB 0.467 38.641 38.000 0.290 0.000 1.415 69 I HN 0.444 nan 8.210 nan 0.000 0.492 70 L N 6.983 128.316 121.223 0.184 0.000 2.452 70 L HA 0.257 4.617 4.340 0.033 0.000 0.267 70 L C 0.473 177.435 176.870 0.154 0.000 1.188 70 L CA -0.274 54.670 54.840 0.175 0.000 0.821 70 L CB 0.228 42.388 42.059 0.168 0.000 1.102 70 L HN 0.566 nan 8.230 nan 0.000 0.470 71 K N 1.895 122.388 120.400 0.156 0.000 2.106 71 K HA 0.361 4.701 4.320 0.033 0.000 0.246 71 K C -2.282 174.394 176.600 0.127 0.000 0.987 71 K CA -1.761 54.604 56.287 0.129 0.000 0.904 71 K CB 0.481 33.053 32.500 0.121 0.000 1.071 71 K HN 0.272 nan 8.250 nan 0.000 0.453 72 P HA -0.149 nan 4.420 nan 0.000 0.238 72 P C -1.021 176.345 177.300 0.109 0.000 1.090 72 P CA 0.380 63.534 63.100 0.090 0.000 0.944 72 P CB 0.068 31.810 31.700 0.070 0.000 0.881 73 V N 4.573 124.553 119.914 0.111 0.000 2.581 73 V HA 0.352 4.492 4.120 0.033 0.000 0.303 73 V C 0.094 176.244 176.094 0.094 0.000 1.041 73 V CA -1.068 61.297 62.300 0.109 0.000 0.907 73 V CB 1.696 33.585 31.823 0.110 0.000 0.994 73 V HN 0.150 nan 8.190 nan 0.000 0.442 74 K N 3.866 124.317 120.400 0.085 0.000 2.414 74 K HA 0.095 4.435 4.320 0.033 0.000 0.272 74 K C 1.052 177.710 176.600 0.095 0.000 0.993 74 K CA 0.021 56.357 56.287 0.082 0.000 0.964 74 K CB 0.640 33.185 32.500 0.076 0.000 0.925 74 K HN 0.709 nan 8.250 nan 0.000 0.487 75 K N 3.328 123.786 120.400 0.096 0.000 2.148 75 K HA -0.163 4.177 4.320 0.033 0.000 0.204 75 K C 1.605 178.282 176.600 0.127 0.000 1.050 75 K CA 1.501 57.856 56.287 0.113 0.000 0.942 75 K CB 0.105 32.667 32.500 0.104 0.000 0.724 75 K HN 0.501 nan 8.250 nan 0.000 0.446 76 K N 1.253 121.730 120.400 0.127 0.000 2.026 76 K HA -0.180 4.160 4.320 0.033 0.000 0.208 76 K C 2.231 178.993 176.600 0.269 0.000 1.048 76 K CA 1.532 57.931 56.287 0.187 0.000 0.929 76 K CB -0.094 32.498 32.500 0.155 0.000 0.713 76 K HN 0.020 nan 8.250 nan 0.000 0.439 77 K N 0.903 121.407 120.400 0.173 0.000 2.032 77 K HA -0.158 4.182 4.320 0.033 0.000 0.209 77 K C 2.160 178.807 176.600 0.078 0.000 1.048 77 K CA 1.679 58.031 56.287 0.109 0.000 0.927 77 K CB -0.201 32.330 32.500 0.053 0.000 0.712 77 K HN 0.292 nan 8.250 nan 0.000 0.441 78 I N 0.958 121.585 120.570 0.095 0.000 2.493 78 I HA -0.253 3.937 4.170 0.033 0.000 0.254 78 I C 1.395 177.558 176.117 0.078 0.000 1.160 78 I CA 1.338 62.689 61.300 0.085 0.000 1.445 78 I CB 0.080 38.146 38.000 0.110 0.000 1.086 78 I HN 0.194 nan 8.210 nan 0.000 0.433 79 K N 0.027 120.506 120.400 0.131 0.000 2.296 79 K HA -0.125 4.215 4.320 0.033 0.000 0.200 79 K C 2.140 178.836 176.600 0.161 0.000 1.048 79 K CA 0.487 56.866 56.287 0.153 0.000 0.966 79 K CB -0.057 32.576 32.500 0.222 0.000 0.754 79 K HN 0.310 nan 8.250 nan 0.000 0.466 80 R N 1.733 122.256 120.500 0.039 0.000 2.057 80 R HA -0.129 4.231 4.340 0.033 0.000 0.229 80 R C 2.208 178.431 176.300 -0.128 0.000 1.136 80 R CA 1.473 57.357 56.100 -0.361 0.000 0.952 80 R CB 0.046 29.963 30.300 -0.638 0.000 0.848 80 R HN 0.176 nan 8.270 nan 0.000 0.430 81 E N 0.283 120.455 120.200 -0.047 0.000 2.153 81 E HA -0.193 4.177 4.350 0.033 0.000 0.194 81 E C 1.849 178.468 176.600 0.032 0.000 0.988 81 E CA 1.314 57.729 56.400 0.024 0.000 0.811 81 E CB -0.008 29.734 29.700 0.070 0.000 0.746 81 E HN 0.411 nan 8.360 nan 0.000 0.466 82 I N 0.300 120.874 120.570 0.007 0.000 2.235 82 I HA -0.187 4.002 4.170 0.033 0.000 0.241 82 I C 2.526 178.620 176.117 -0.039 0.000 1.085 82 I CA 0.852 62.135 61.300 -0.028 0.000 1.378 82 I CB -0.225 37.732 38.000 -0.071 0.000 1.076 82 I HN 0.020 nan 8.210 nan 0.000 0.415 83 K N 1.816 122.217 120.400 0.002 0.000 2.032 83 K HA -0.151 4.189 4.320 0.033 0.000 0.209 83 K C 1.862 178.445 176.600 -0.028 0.000 1.048 83 K CA 1.759 58.060 56.287 0.025 0.000 0.927 83 K CB -0.488 32.108 32.500 0.159 0.000 0.712 83 K HN 0.246 nan 8.250 nan 0.000 0.441 84 I N 0.228 120.758 120.570 -0.066 0.000 2.179 84 I HA -0.303 3.887 4.170 0.033 0.000 0.242 84 I C 2.136 178.085 176.117 -0.280 0.000 1.088 84 I CA 1.159 62.308 61.300 -0.252 0.000 1.357 84 I CB -0.249 37.582 38.000 -0.282 0.000 1.051 84 I HN 0.128 nan 8.210 nan 0.000 0.409 85 L N 0.081 121.179 121.223 -0.209 0.000 2.013 85 L HA -0.294 4.066 4.340 0.033 0.000 0.212 85 L C 2.689 179.460 176.870 -0.166 0.000 1.073 85 L CA 1.671 56.380 54.840 -0.218 0.000 0.753 85 L CB -0.656 41.372 42.059 -0.051 0.000 0.890 85 L HN 0.318 nan 8.230 nan 0.000 0.432 86 Q N -0.521 119.208 119.800 -0.119 0.000 2.170 86 Q HA -0.179 4.180 4.340 0.033 0.000 0.203 86 Q C 1.895 177.848 176.000 -0.078 0.000 0.976 86 Q CA 1.281 57.031 55.803 -0.089 0.000 0.858 86 Q CB -0.208 28.483 28.738 -0.078 0.000 0.907 86 Q HN 0.498 nan 8.270 nan 0.000 0.433 87 N N 0.050 118.677 118.700 -0.121 0.000 2.331 87 N HA 0.000 4.760 4.740 0.033 0.000 0.180 87 N C 0.594 176.102 175.510 -0.003 0.000 1.019 87 N CA 0.750 53.749 53.050 -0.084 0.000 0.881 87 N CB 0.127 38.446 38.487 -0.279 0.000 0.972 87 N HN 0.156 nan 8.380 nan 0.000 0.435 91 G N 0.646 109.215 108.800 -0.385 0.000 2.527 91 G HA2 0.513 4.492 3.960 0.033 0.000 0.248 91 G HA3 0.513 4.492 3.960 0.033 0.000 0.248 91 G C -2.414 172.164 174.900 -0.536 0.000 1.231 91 G CA -1.031 43.509 45.100 -0.934 0.000 0.838 91 G HN 0.007 nan 8.290 nan 0.000 0.570 92 P HA -0.014 nan 4.420 nan 0.000 0.258 92 P C 0.095 177.298 177.300 -0.162 0.000 1.172 92 P CA 0.207 63.146 63.100 -0.268 0.000 0.762 92 P CB 0.273 31.830 31.700 -0.238 0.000 0.764 93 N N 1.002 119.638 118.700 -0.108 0.000 2.693 93 N HA -0.164 4.595 4.740 0.033 0.000 0.249 93 N C -0.396 175.115 175.510 0.002 0.000 1.119 93 N CA 0.944 53.964 53.050 -0.050 0.000 0.717 93 N CB -1.028 37.421 38.487 -0.063 0.000 1.071 93 N HN 0.363 nan 8.380 nan 0.000 0.555 94 I N 0.907 121.470 120.570 -0.011 0.000 2.312 94 I HA 0.157 4.347 4.170 0.033 0.000 0.291 94 I C 1.202 177.344 176.117 0.042 0.000 1.031 94 I CA -0.815 60.513 61.300 0.047 0.000 1.293 94 I CB 1.028 38.993 38.000 -0.058 0.000 1.403 94 I HN -0.163 nan 8.210 nan 0.000 0.484 95 V N 8.636 128.624 119.914 0.125 0.000 2.681 95 V HA -0.096 4.044 4.120 0.033 0.000 0.306 95 V C 0.673 176.831 176.094 0.107 0.000 1.077 95 V CA 0.202 62.566 62.300 0.106 0.000 1.224 95 V CB 0.014 31.894 31.823 0.096 0.000 0.879 95 V HN 0.688 nan 8.190 nan 0.000 0.494 96 K N 6.484 126.955 120.400 0.119 0.000 2.258 96 K HA 0.379 4.719 4.320 0.033 0.000 0.284 96 K C -0.539 176.179 176.600 0.197 0.000 1.051 96 K CA -0.611 55.741 56.287 0.109 0.000 0.923 96 K CB 1.339 33.879 32.500 0.067 0.000 1.046 96 K HN 0.578 nan 8.250 nan 0.000 0.474 97 L N 5.172 126.468 121.223 0.121 0.000 2.278 97 L HA 0.130 4.489 4.340 0.033 0.000 0.287 97 L C 0.364 177.183 176.870 -0.086 0.000 1.072 97 L CA 0.318 55.154 54.840 -0.007 0.000 0.819 97 L CB 0.318 42.332 42.059 -0.075 0.000 1.176 97 L HN 0.733 nan 8.230 nan 0.000 0.435 98 L N 2.785 123.924 121.223 -0.140 0.000 2.145 98 L HA 0.276 4.636 4.340 0.033 0.000 0.201 98 L C 0.291 177.088 176.870 -0.122 0.000 1.075 98 L CA 0.487 55.271 54.840 -0.093 0.000 0.773 98 L CB -0.060 41.964 42.059 -0.059 0.000 0.936 98 L HN 0.627 nan 8.230 nan 0.000 0.451 99 D N -1.444 118.809 120.400 -0.246 0.000 2.599 99 D HA 0.482 5.141 4.640 0.033 0.000 0.252 99 D C -1.347 174.810 176.300 -0.238 0.000 1.232 99 D CA -0.401 53.490 54.000 -0.181 0.000 0.819 99 D CB 2.923 43.668 40.800 -0.092 0.000 1.401 99 D HN -0.173 nan 8.370 nan 0.000 0.429 100 I N 1.893 122.377 120.570 -0.143 0.000 2.439 100 I HA 0.393 4.583 4.170 0.033 0.000 0.285 100 I C 0.009 176.195 176.117 0.115 0.000 1.021 100 I CA -0.859 60.356 61.300 -0.142 0.000 1.091 100 I CB 1.687 39.469 38.000 -0.363 0.000 1.242 100 I HN 0.127 nan 8.210 nan 0.000 0.439 101 V N 3.755 123.837 119.914 0.280 0.000 3.158 101 V HA 0.797 4.936 4.120 0.033 0.000 0.311 101 V C -0.783 175.585 176.094 0.455 0.000 1.181 101 V CA -0.839 61.729 62.300 0.446 0.000 1.054 101 V CB 2.272 34.252 31.823 0.263 0.000 1.085 101 V HN 0.912 nan 8.190 nan 0.000 0.446 102 R N -0.083 120.520 120.500 0.172 0.000 2.739 102 R HA 0.638 4.997 4.340 0.033 0.000 0.271 102 R C -1.802 174.454 176.300 -0.073 0.000 1.010 102 R CA -0.586 55.466 56.100 -0.081 0.000 0.897 102 R CB 1.976 31.894 30.300 -0.638 0.000 1.236 102 R HN 0.743 nan 8.270 nan 0.000 0.466 103 D N 1.243 121.605 120.400 -0.064 0.000 2.280 103 D HA 0.032 4.692 4.640 0.033 0.000 0.243 103 D C 1.235 177.496 176.300 -0.065 0.000 1.129 103 D CA -0.381 53.601 54.000 -0.030 0.000 0.848 103 D CB 1.659 42.463 40.800 0.007 0.000 1.107 103 D HN 0.589 nan 8.370 nan 0.000 0.471 104 Q N 3.050 122.822 119.800 -0.047 0.000 2.077 104 Q HA -0.343 4.017 4.340 0.033 0.000 0.206 104 Q C 1.157 177.156 176.000 -0.001 0.000 0.989 104 Q CA 1.505 57.277 55.803 -0.051 0.000 0.853 104 Q CB -0.462 28.261 28.738 -0.025 0.000 0.907 104 Q HN 0.689 nan 8.270 nan 0.000 0.418 105 H N 1.651 120.686 119.070 -0.058 0.000 2.261 105 H HA -0.067 4.509 4.556 0.033 0.000 0.301 105 H C 2.225 177.528 175.328 -0.042 0.000 1.067 105 H CA 2.659 58.681 56.048 -0.043 0.000 1.297 105 H CB -0.319 29.426 29.762 -0.029 0.000 1.377 105 H HN 0.457 nan 8.280 nan 0.000 0.492 106 S N -0.699 114.921 115.700 -0.133 0.000 2.496 106 S HA 0.057 4.546 4.470 0.033 0.000 0.224 106 S C 0.798 175.326 174.600 -0.122 0.000 0.996 106 S CA 0.514 58.604 58.200 -0.182 0.000 0.927 106 S CB 0.216 63.373 63.200 -0.072 0.000 0.774 106 S HN 0.444 nan 8.310 nan 0.000 0.524 107 K N 0.620 120.953 120.400 -0.113 0.000 3.391 107 K HA -0.106 4.234 4.320 0.033 0.000 0.307 107 K C -0.462 176.080 176.600 -0.097 0.000 1.304 107 K CA 0.985 57.183 56.287 -0.149 0.000 0.904 107 K CB -3.013 29.401 32.500 -0.144 0.000 1.293 107 K HN 0.581 nan 8.250 nan 0.000 0.470 108 T N 3.559 118.089 114.554 -0.040 0.000 2.867 108 T HA 0.166 4.535 4.350 0.033 0.000 0.297 108 T C -1.872 172.857 174.700 0.048 0.000 0.989 108 T CA -0.394 61.718 62.100 0.021 0.000 1.159 108 T CB 1.017 69.910 68.868 0.041 0.000 0.928 108 T HN 0.107 nan 8.240 nan 0.000 0.538 109 P HA 0.504 nan 4.420 nan 0.000 0.290 109 P C -1.134 176.283 177.300 0.196 0.000 1.283 109 P CA -0.799 62.439 63.100 0.230 0.000 0.869 109 P CB 1.441 33.361 31.700 0.366 0.000 1.100 110 S N 1.223 117.041 115.700 0.196 0.000 2.571 110 S HA 0.484 4.974 4.470 0.033 0.000 0.284 110 S C -0.416 174.200 174.600 0.028 0.000 1.128 110 S CA -0.584 57.690 58.200 0.123 0.000 0.970 110 S CB 0.690 63.954 63.200 0.107 0.000 1.039 110 S HN 0.278 nan 8.310 nan 0.000 0.485 111 L N 3.944 125.138 121.223 -0.049 0.000 2.282 111 L HA 0.532 4.891 4.340 0.033 0.000 0.288 111 L C -0.669 175.888 176.870 -0.522 0.000 1.033 111 L CA -0.842 53.796 54.840 -0.337 0.000 0.807 111 L CB 0.780 42.589 42.059 -0.416 0.000 1.209 111 L HN 0.444 nan 8.230 nan 0.000 0.423 112 I N 3.462 123.675 120.570 -0.595 0.000 2.325 112 I HA 0.357 4.547 4.170 0.033 0.000 0.291 112 I C -0.167 175.617 176.117 -0.555 0.000 1.019 112 I CA -0.082 60.896 61.300 -0.537 0.000 1.302 112 I CB 0.440 37.971 38.000 -0.781 0.000 1.401 112 I HN 0.306 nan 8.210 nan 0.000 0.485 113 F N 3.299 123.224 119.950 -0.042 0.000 2.579 113 F HA 0.368 4.915 4.527 0.033 0.000 0.324 113 F C 0.861 176.689 175.800 0.047 0.000 1.058 113 F CA -1.053 56.952 58.000 0.010 0.000 0.944 113 F CB 0.977 40.001 39.000 0.040 0.000 1.245 113 F HN 0.517 nan 8.300 nan 0.000 0.477 114 E N 0.823 121.186 120.200 0.271 0.000 2.438 114 E HA -0.063 4.307 4.350 0.033 0.000 0.261 114 E C -1.559 175.172 176.600 0.220 0.000 1.103 114 E CA -0.260 56.261 56.400 0.202 0.000 0.959 114 E CB 0.651 30.439 29.700 0.148 0.000 0.958 114 E HN 0.645 nan 8.360 nan 0.000 0.447 115 Y N 2.155 122.524 120.300 0.114 0.000 2.323 115 Y HA 0.419 4.989 4.550 0.034 0.000 0.331 115 Y C -1.153 174.796 175.900 0.083 0.000 1.092 115 Y CA -0.740 57.421 58.100 0.102 0.000 1.150 115 Y CB 1.301 39.820 38.460 0.099 0.000 1.200 115 Y HN 0.325 nan 8.280 nan 0.000 0.472 116 V N 6.808 126.247 119.914 -0.792 0.000 2.483 116 V HA 0.169 4.309 4.120 0.033 0.000 0.297 116 V C -0.339 175.310 176.094 -0.741 0.000 1.027 116 V CA -1.191 60.805 62.300 -0.507 0.000 0.855 116 V CB 1.604 33.284 31.823 -0.238 0.000 0.995 116 V HN 0.873 nan 8.190 nan 0.000 0.424 117 N N 4.005 122.511 118.700 -0.323 0.000 2.671 117 N HA 0.026 4.785 4.740 0.033 0.000 0.274 117 N C 0.006 175.485 175.510 -0.053 0.000 1.188 117 N CA -0.207 52.801 53.050 -0.071 0.000 1.065 117 N CB 0.179 38.781 38.487 0.191 0.000 1.415 117 N HN 0.771 nan 8.380 nan 0.000 0.511 118 N N 1.261 119.890 118.700 -0.118 0.000 2.530 118 N HA 0.070 4.829 4.740 0.033 0.000 0.273 118 N C -1.132 174.363 175.510 -0.025 0.000 1.173 118 N CA 0.141 53.151 53.050 -0.066 0.000 0.967 118 N CB 0.966 39.397 38.487 -0.093 0.000 1.109 118 N HN 0.100 nan 8.380 nan 0.000 0.453 119 T N 2.342 116.888 114.554 -0.014 0.000 2.743 119 T HA 0.110 4.480 4.350 0.033 0.000 0.292 119 T C -0.593 174.072 174.700 -0.058 0.000 0.972 119 T CA -0.423 61.668 62.100 -0.015 0.000 0.967 119 T CB 0.445 69.323 68.868 0.018 0.000 0.926 119 T HN 0.572 nan 8.240 nan 0.000 0.459 120 D N 1.819 122.158 120.400 -0.102 0.000 2.730 120 D HA -0.115 4.544 4.640 0.033 0.000 0.225 120 D C 1.097 177.231 176.300 -0.276 0.000 1.107 120 D CA 0.152 54.028 54.000 -0.206 0.000 0.837 120 D CB 0.291 40.933 40.800 -0.263 0.000 1.171 120 D HN 0.554 nan 8.370 nan 0.000 0.498 121 F N 2.686 122.393 119.950 -0.405 0.000 2.234 121 F HA -0.007 4.541 4.527 0.035 0.000 0.299 121 F C 1.814 177.266 175.800 -0.580 0.000 1.087 121 F CA 0.607 58.159 58.000 -0.747 0.000 1.340 121 F CB -0.392 37.780 39.000 -1.380 0.000 1.031 121 F HN 0.236 nan 8.300 nan 0.000 0.500 122 K N 0.882 120.473 120.400 -1.347 0.000 2.211 122 K HA -0.078 4.261 4.320 0.033 0.000 0.204 122 K C 1.779 178.158 176.600 -0.369 0.000 1.047 122 K CA 1.568 57.340 56.287 -0.858 0.000 0.935 122 K CB -0.253 31.735 32.500 -0.853 0.000 0.728 122 K HN 0.345 nan 8.250 nan 0.000 0.452 123 V N -0.202 119.535 119.914 -0.296 0.000 2.922 123 V HA -0.032 4.107 4.120 0.033 0.000 0.242 123 V C 1.703 177.765 176.094 -0.052 0.000 1.094 123 V CA 0.333 62.550 62.300 -0.139 0.000 1.106 123 V CB -0.101 31.651 31.823 -0.119 0.000 0.799 123 V HN 0.151 nan 8.190 nan 0.000 0.474 124 L N -0.037 121.162 121.223 -0.041 0.000 1.973 124 L HA -0.108 4.251 4.340 0.033 0.000 0.208 124 L C 2.445 179.400 176.870 0.141 0.000 1.073 124 L CA 2.292 57.154 54.840 0.036 0.000 0.746 124 L CB -1.033 41.053 42.059 0.046 0.000 0.891 124 L HN 0.297 nan 8.230 nan 0.000 0.433 125 Y N 0.298 120.566 120.300 -0.054 0.000 2.096 125 Y HA -0.233 4.338 4.550 0.035 0.000 0.276 125 Y C -0.040 175.854 175.900 -0.011 0.000 1.209 125 Y CA 1.965 60.051 58.100 -0.024 0.000 1.137 125 Y CB -2.747 35.740 38.460 0.045 0.000 0.956 125 Y HN 0.335 nan 8.280 nan 0.000 0.506 126 P HA -0.120 nan 4.420 nan 0.000 0.219 126 P C 1.465 178.816 177.300 0.086 0.000 1.146 126 P CA 2.506 65.665 63.100 0.100 0.000 0.808 126 P CB -0.245 31.490 31.700 0.059 0.000 0.779 127 T N -4.821 109.779 114.554 0.076 0.000 3.044 127 T HA 0.149 4.519 4.350 0.033 0.000 0.250 127 T C 0.756 175.513 174.700 0.094 0.000 1.081 127 T CA -0.124 62.024 62.100 0.081 0.000 1.040 127 T CB -0.710 68.208 68.868 0.082 0.000 0.962 127 T HN -0.073 nan 8.240 nan 0.000 0.506 128 L N 3.495 124.754 121.223 0.061 0.000 2.514 128 L HA 0.238 4.597 4.340 0.033 0.000 0.280 128 L C 1.278 178.214 176.870 0.111 0.000 1.223 128 L CA -0.246 54.635 54.840 0.067 0.000 0.864 128 L CB 0.282 42.338 42.059 -0.005 0.000 1.118 128 L HN 0.389 nan 8.230 nan 0.000 0.494 129 T N -2.471 112.170 114.554 0.145 0.000 2.881 129 T HA 0.078 4.447 4.350 0.033 0.000 0.278 129 T C 0.766 175.535 174.700 0.116 0.000 0.982 129 T CA -0.655 61.534 62.100 0.148 0.000 0.989 129 T CB 1.549 70.509 68.868 0.154 0.000 1.058 129 T HN 0.648 nan 8.240 nan 0.000 0.529 130 D N -0.416 120.047 120.400 0.105 0.000 2.126 130 D HA -0.235 4.425 4.640 0.033 0.000 0.190 130 D C 1.547 177.875 176.300 0.047 0.000 1.001 130 D CA 1.753 55.781 54.000 0.046 0.000 0.841 130 D CB -0.544 40.283 40.800 0.044 0.000 0.949 130 D HN 0.690 nan 8.370 nan 0.000 0.446 131 Y N 1.063 121.348 120.300 -0.024 0.000 2.293 131 Y HA -0.123 4.447 4.550 0.033 0.000 0.291 131 Y C 1.876 177.788 175.900 0.021 0.000 1.137 131 Y CA 1.822 59.894 58.100 -0.047 0.000 1.202 131 Y CB -0.164 38.257 38.460 -0.065 0.000 0.990 131 Y HN -0.009 nan 8.280 nan 0.000 0.537 132 D N 0.211 120.667 120.400 0.094 0.000 2.097 132 D HA -0.218 4.442 4.640 0.033 0.000 0.195 132 D C 2.326 178.715 176.300 0.149 0.000 0.989 132 D CA 1.857 55.933 54.000 0.127 0.000 0.827 132 D CB -0.298 40.666 40.800 0.274 0.000 0.966 132 D HN 0.423 nan 8.370 nan 0.000 0.456 133 I N 1.168 121.801 120.570 0.104 0.000 2.099 133 I HA -0.302 3.888 4.170 0.033 0.000 0.239 133 I C 2.663 178.882 176.117 0.171 0.000 1.066 133 I CA 1.287 62.657 61.300 0.117 0.000 1.324 133 I CB -0.174 37.867 38.000 0.068 0.000 1.037 133 I HN -0.068 nan 8.210 nan 0.000 0.401 134 R N -0.376 120.143 120.500 0.032 0.000 2.096 134 R HA -0.256 4.103 4.340 0.033 0.000 0.240 134 R C 2.398 178.738 176.300 0.066 0.000 1.139 134 R CA 2.122 58.202 56.100 -0.032 0.000 0.952 134 R CB -0.874 29.097 30.300 -0.547 0.000 0.854 134 R HN 0.375 nan 8.270 nan 0.000 0.436 135 Y N 0.740 120.820 120.300 -0.366 0.000 2.070 135 Y HA -0.307 4.264 4.550 0.035 0.000 0.280 135 Y C 1.998 177.802 175.900 -0.159 0.000 1.148 135 Y CA 1.508 59.377 58.100 -0.385 0.000 1.125 135 Y CB -0.641 37.446 38.460 -0.621 0.000 0.975 135 Y HN -0.029 nan 8.280 nan 0.000 0.492 136 Y N -0.266 119.962 120.300 -0.119 0.000 2.293 136 Y HA -0.223 4.347 4.550 0.032 0.000 0.291 136 Y C 2.529 178.335 175.900 -0.156 0.000 1.137 136 Y CA 1.068 59.038 58.100 -0.217 0.000 1.202 136 Y CB -0.524 37.895 38.460 -0.069 0.000 0.990 136 Y HN 0.177 nan 8.280 nan 0.000 0.537 137 I N -1.262 119.392 120.570 0.141 0.000 2.226 137 I HA -0.338 3.852 4.170 0.033 0.000 0.245 137 I C 2.184 178.263 176.117 -0.064 0.000 1.100 137 I CA 1.520 62.896 61.300 0.128 0.000 1.374 137 I CB -1.282 36.938 38.000 0.366 0.000 1.057 137 I HN 0.230 nan 8.210 nan 0.000 0.413 138 Y N 2.421 122.562 120.300 -0.265 0.000 2.114 138 Y HA -0.276 4.277 4.550 0.005 0.000 0.282 138 Y C 2.610 178.253 175.900 -0.429 0.000 1.165 138 Y CA 1.864 59.608 58.100 -0.592 0.000 1.148 138 Y CB -0.151 38.012 38.460 -0.496 0.000 0.972 138 Y HN 0.190 nan 8.280 nan 0.000 0.504 139 E N -0.306 119.682 120.200 -0.353 0.000 2.110 139 E HA -0.199 4.170 4.350 0.033 0.000 0.193 139 E C 2.218 178.654 176.600 -0.273 0.000 0.988 139 E CA 1.172 57.364 56.400 -0.347 0.000 0.804 139 E CB -0.707 28.790 29.700 -0.338 0.000 0.745 139 E HN 0.455 nan 8.360 nan 0.000 0.458 140 L N 0.888 121.983 121.223 -0.213 0.000 2.083 140 L HA -0.107 4.253 4.340 0.033 0.000 0.209 140 L C 2.199 178.931 176.870 -0.230 0.000 1.083 140 L CA 1.271 56.002 54.840 -0.182 0.000 0.752 140 L CB -0.532 41.444 42.059 -0.140 0.000 0.899 140 L HN 0.062 nan 8.230 nan 0.000 0.433 141 L N -0.840 120.196 121.223 -0.312 0.000 2.131 141 L HA -0.228 4.131 4.340 0.033 0.000 0.210 141 L C 2.528 179.195 176.870 -0.339 0.000 1.092 141 L CA 1.279 55.915 54.840 -0.341 0.000 0.759 141 L CB -0.466 41.300 42.059 -0.488 0.000 0.903 141 L HN 0.260 nan 8.230 nan 0.000 0.435 142 K N -0.216 119.945 120.400 -0.399 0.000 2.147 142 K HA -0.132 4.208 4.320 0.033 0.000 0.205 142 K C 2.187 178.694 176.600 -0.155 0.000 1.049 142 K CA 1.239 57.346 56.287 -0.299 0.000 0.936 142 K CB -0.157 32.157 32.500 -0.310 0.000 0.722 142 K HN 0.295 nan 8.250 nan 0.000 0.446 143 A N 1.278 124.013 122.820 -0.142 0.000 1.897 143 A HA -0.080 4.259 4.320 0.033 0.000 0.215 143 A C 2.085 179.640 177.584 -0.048 0.000 1.181 143 A CA 1.009 53.025 52.037 -0.034 0.000 0.620 143 A CB -0.487 18.503 19.000 -0.017 0.000 0.821 143 A HN 0.112 nan 8.150 nan 0.000 0.443 144 L N -0.642 120.469 121.223 -0.185 0.000 2.005 144 L HA -0.194 4.166 4.340 0.033 0.000 0.207 144 L C 2.453 179.033 176.870 -0.484 0.000 1.072 144 L CA 1.957 56.554 54.840 -0.404 0.000 0.744 144 L CB -0.719 41.120 42.059 -0.367 0.000 0.895 144 L HN 0.476 nan 8.230 nan 0.000 0.433 145 D N -0.871 119.394 120.400 -0.225 0.000 2.149 145 D HA -0.290 4.370 4.640 0.033 0.000 0.198 145 D C 2.062 178.287 176.300 -0.126 0.000 0.990 145 D CA 1.213 55.163 54.000 -0.082 0.000 0.839 145 D CB -0.039 40.746 40.800 -0.026 0.000 0.948 145 D HN 0.305 nan 8.370 nan 0.000 0.460 146 Y N 0.632 120.807 120.300 -0.208 0.000 2.163 146 Y HA -0.163 4.403 4.550 0.026 0.000 0.288 146 Y C 2.504 178.270 175.900 -0.223 0.000 1.136 146 Y CA 1.706 59.684 58.100 -0.203 0.000 1.147 146 Y CB -0.756 37.609 38.460 -0.160 0.000 0.987 146 Y HN 0.376 nan 8.280 nan 0.000 0.509 147 C N -0.716 118.396 119.300 -0.314 0.000 2.457 147 C HA -0.095 4.384 4.460 0.033 0.000 0.278 147 C C 2.434 177.254 174.990 -0.283 0.000 1.309 147 C CA 1.262 60.089 59.018 -0.317 0.000 1.735 147 C CB -1.762 25.994 27.740 0.026 0.000 1.992 147 C HN 0.619 nan 8.230 nan 0.000 0.493 148 H N 2.207 121.065 119.070 -0.354 0.000 2.319 148 H HA -0.135 4.435 4.556 0.025 0.000 0.299 148 H C 2.641 177.391 175.328 -0.965 0.000 1.092 148 H CA 1.794 57.411 56.048 -0.719 0.000 1.302 148 H CB -0.061 29.320 29.762 -0.635 0.000 1.373 148 H HN 0.720 nan 8.280 nan 0.000 0.497 149 S N 0.501 115.585 115.700 -1.027 0.000 2.500 149 S HA -0.114 4.376 4.470 0.033 0.000 0.239 149 S C 1.587 175.711 174.600 -0.793 0.000 0.989 149 S CA 0.778 58.038 58.200 -1.567 0.000 0.951 149 S CB 0.122 62.598 63.200 -1.207 0.000 0.759 149 S HN 0.334 nan 8.310 nan 0.000 0.523 150 Q N 0.397 119.851 119.800 -0.577 0.000 2.282 150 Q HA 0.320 4.680 4.340 0.033 0.000 0.206 150 Q C 1.245 177.224 176.000 -0.035 0.000 0.878 150 Q CA 0.586 56.193 55.803 -0.328 0.000 0.944 150 Q CB 0.324 28.847 28.738 -0.359 0.000 1.100 150 Q HN 0.771 nan 8.270 nan 0.000 0.509 151 G N 1.255 110.068 108.800 0.021 0.000 2.142 151 G HA2 -0.234 3.746 3.960 0.033 0.000 0.225 151 G HA3 -0.234 3.746 3.960 0.033 0.000 0.225 151 G C -0.223 174.875 174.900 0.331 0.000 1.015 151 G CA -0.087 45.208 45.100 0.324 0.000 0.716 151 G HN 0.229 nan 8.290 nan 0.000 0.508 152 I N 0.272 120.997 120.570 0.259 0.000 2.498 152 I HA 0.586 4.776 4.170 0.033 0.000 0.290 152 I C 0.409 176.776 176.117 0.418 0.000 1.032 152 I CA -0.806 60.597 61.300 0.172 0.000 1.073 152 I CB 1.828 39.786 38.000 -0.070 0.000 1.251 152 I HN 0.079 nan 8.210 nan 0.000 0.426 153 M N 4.674 124.461 119.600 0.312 0.000 2.129 153 M HA 0.273 4.773 4.480 0.033 0.000 0.348 153 M C 1.103 177.529 176.300 0.210 0.000 1.116 153 M CA -0.538 54.947 55.300 0.309 0.000 1.022 153 M CB 1.274 33.934 32.600 0.101 0.000 1.599 153 M HN 0.656 nan 8.290 nan 0.000 0.449 154 H N 4.961 124.090 119.070 0.099 0.000 2.462 154 H HA 0.023 4.600 4.556 0.033 0.000 0.292 154 H C 0.366 175.593 175.328 -0.169 0.000 1.049 154 H CA 1.489 57.436 56.048 -0.169 0.000 1.334 154 H CB 0.475 29.930 29.762 -0.513 0.000 1.404 154 H HN 0.732 nan 8.280 nan 0.000 0.544 155 R N 0.333 120.823 120.500 -0.017 0.000 3.826 155 R HA -0.218 4.142 4.340 0.033 0.000 0.295 155 R C -0.585 175.672 176.300 -0.073 0.000 1.200 155 R CA 1.121 57.176 56.100 -0.076 0.000 0.818 155 R CB -1.713 28.525 30.300 -0.103 0.000 1.216 155 R HN 0.344 nan 8.270 nan 0.000 0.513 156 D N -0.458 119.971 120.400 0.049 0.000 3.629 156 D HA 0.120 4.780 4.640 0.033 0.000 0.306 156 D C -0.836 175.508 176.300 0.072 0.000 1.431 156 D CA -0.220 53.790 54.000 0.017 0.000 0.748 156 D CB 0.684 41.396 40.800 -0.147 0.000 1.315 156 D HN -0.010 nan 8.370 nan 0.000 0.667 157 V N 2.535 122.423 119.914 -0.044 0.000 2.508 157 V HA 0.438 4.578 4.120 0.033 0.000 0.281 157 V C 0.354 176.131 176.094 -0.529 0.000 1.041 157 V CA 0.395 62.513 62.300 -0.302 0.000 1.016 157 V CB 0.830 32.515 31.823 -0.230 0.000 0.984 157 V HN 0.360 nan 8.190 nan 0.000 0.478 158 K N 3.564 123.583 120.400 -0.635 0.000 2.660 158 K HA 0.419 4.758 4.320 0.033 0.000 0.285 158 K C -2.994 173.267 176.600 -0.565 0.000 0.997 158 K CA -1.532 54.135 56.287 -1.034 0.000 0.861 158 K CB 1.188 33.033 32.500 -1.092 0.000 1.469 158 K HN 0.078 nan 8.250 nan 0.000 0.395 159 P HA -0.217 nan 4.420 nan 0.000 0.215 159 P C 0.490 177.487 177.300 -0.505 0.000 1.163 159 P CA 1.798 64.444 63.100 -0.756 0.000 0.894 159 P CB -0.172 30.359 31.700 -1.947 0.000 0.791 160 H N -1.820 116.992 119.070 -0.430 0.000 2.496 160 H HA -0.092 4.483 4.556 0.032 0.000 0.296 160 H C 0.950 176.195 175.328 -0.139 0.000 1.107 160 H CA 1.242 57.228 56.048 -0.104 0.000 1.263 160 H CB -1.046 28.702 29.762 -0.023 0.000 1.369 160 H HN 0.186 nan 8.280 nan 0.000 0.541 161 N N 0.170 118.814 118.700 -0.094 0.000 2.238 161 N HA 0.107 4.866 4.740 0.033 0.000 0.222 161 N C -0.874 174.517 175.510 -0.199 0.000 1.133 161 N CA 0.109 53.069 53.050 -0.151 0.000 0.854 161 N CB 1.280 39.655 38.487 -0.185 0.000 1.041 161 N HN 0.031 nan 8.380 nan 0.000 0.510 162 V N 2.168 121.983 119.914 -0.164 0.000 2.325 162 V HA 0.338 4.477 4.120 0.033 0.000 0.280 162 V C -0.137 175.904 176.094 -0.088 0.000 1.016 162 V CA -0.550 61.667 62.300 -0.138 0.000 0.818 162 V CB 1.430 33.175 31.823 -0.129 0.000 1.019 162 V HN 0.075 nan 8.190 nan 0.000 0.434 163 M N 5.918 125.467 119.600 -0.084 0.000 2.146 163 M HA 0.502 5.001 4.480 0.033 0.000 0.352 163 M C -0.523 175.739 176.300 -0.064 0.000 1.343 163 M CA 0.189 55.444 55.300 -0.075 0.000 1.115 163 M CB 0.773 33.318 32.600 -0.091 0.000 1.657 163 M HN 0.392 nan 8.290 nan 0.000 0.471 164 I N 2.524 123.053 120.570 -0.069 0.000 2.447 164 I HA 0.190 4.379 4.170 0.033 0.000 0.287 164 I C -0.048 176.067 176.117 -0.003 0.000 1.023 164 I CA -0.626 60.627 61.300 -0.077 0.000 1.083 164 I CB 2.094 39.926 38.000 -0.280 0.000 1.245 164 I HN 0.488 nan 8.210 nan 0.000 0.434 165 D N 5.510 125.955 120.400 0.075 0.000 2.468 165 D HA 0.028 4.687 4.640 0.033 0.000 0.218 165 D C 1.093 177.528 176.300 0.225 0.000 1.155 165 D CA -0.007 54.062 54.000 0.115 0.000 0.924 165 D CB 0.524 41.386 40.800 0.103 0.000 1.029 165 D HN 0.500 nan 8.370 nan 0.000 0.515 166 H N 2.972 122.098 119.070 0.092 0.000 2.422 166 H HA -0.165 4.410 4.556 0.032 0.000 0.298 166 H C 1.468 176.893 175.328 0.162 0.000 1.098 166 H CA 2.017 58.163 56.048 0.163 0.000 1.315 166 H CB 0.407 30.234 29.762 0.109 0.000 1.382 166 H HN 0.444 nan 8.280 nan 0.000 0.523 167 E N 0.426 120.684 120.200 0.097 0.000 2.038 167 E HA -0.111 4.259 4.350 0.033 0.000 0.195 167 E C 1.973 178.590 176.600 0.028 0.000 1.000 167 E CA 1.643 58.047 56.400 0.007 0.000 0.803 167 E CB -0.385 29.340 29.700 0.042 0.000 0.750 167 E HN 0.591 nan 8.360 nan 0.000 0.448 168 L N -0.152 121.126 121.223 0.091 0.000 2.591 168 L HA 0.269 4.628 4.340 0.033 0.000 0.228 168 L C 0.403 177.361 176.870 0.146 0.000 1.133 168 L CA 0.127 55.024 54.840 0.095 0.000 0.880 168 L CB -0.237 41.882 42.059 0.101 0.000 1.033 168 L HN 0.106 nan 8.230 nan 0.000 0.450 169 R N 0.826 121.468 120.500 0.237 0.000 3.516 169 R HA -0.196 4.163 4.340 0.033 0.000 0.271 169 R C 0.267 176.841 176.300 0.456 0.000 1.098 169 R CA 0.729 57.070 56.100 0.401 0.000 0.732 169 R CB -1.532 28.821 30.300 0.088 0.000 1.152 169 R HN 0.345 nan 8.270 nan 0.000 0.455 170 K N 1.224 121.835 120.400 0.351 0.000 2.159 170 K HA 0.575 4.914 4.320 0.033 0.000 0.266 170 K C -0.738 176.001 176.600 0.231 0.000 0.975 170 K CA -0.643 55.791 56.287 0.244 0.000 0.865 170 K CB 1.117 33.706 32.500 0.148 0.000 1.087 170 K HN 0.170 nan 8.250 nan 0.000 0.446 171 L N 3.179 124.500 121.223 0.163 0.000 2.388 171 L HA 0.652 5.012 4.340 0.033 0.000 0.264 171 L C -1.446 175.441 176.870 0.028 0.000 0.998 171 L CA -0.785 54.111 54.840 0.092 0.000 0.817 171 L CB 1.764 43.897 42.059 0.124 0.000 1.338 171 L HN 0.676 nan 8.230 nan 0.000 0.414 172 R N 3.659 124.158 120.500 -0.002 0.000 2.548 172 R HA 0.423 4.783 4.340 0.033 0.000 0.280 172 R C -1.612 174.677 176.300 -0.017 0.000 1.061 172 R CA -0.819 55.282 56.100 0.002 0.000 0.915 172 R CB 2.025 32.330 30.300 0.009 0.000 1.210 172 R HN 0.550 nan 8.270 nan 0.000 0.442 173 L N 5.137 126.374 121.223 0.024 0.000 2.278 173 L HA 0.466 4.826 4.340 0.033 0.000 0.287 173 L C -0.050 176.868 176.870 0.079 0.000 1.072 173 L CA -0.050 54.764 54.840 -0.044 0.000 0.819 173 L CB 0.137 42.173 42.059 -0.038 0.000 1.176 173 L HN 0.663 nan 8.230 nan 0.000 0.435 174 I N 0.886 121.399 120.570 -0.095 0.000 3.133 174 I HA 0.627 4.816 4.170 0.033 0.000 0.311 174 I C -0.519 175.486 176.117 -0.186 0.000 1.072 174 I CA -0.909 60.355 61.300 -0.060 0.000 1.015 174 I CB 1.519 39.426 38.000 -0.155 0.000 1.233 174 I HN 0.599 nan 8.210 nan 0.000 0.473 175 D N 2.002 122.309 120.400 -0.155 0.000 3.908 175 D HA -0.205 4.455 4.640 0.033 0.000 0.237 175 D C -1.226 174.927 176.300 -0.245 0.000 1.091 175 D CA 0.726 54.639 54.000 -0.145 0.000 1.147 175 D CB -0.365 40.356 40.800 -0.131 0.000 0.857 175 D HN 0.673 nan 8.370 nan 0.000 0.410 176 W N 2.103 123.339 121.300 -0.107 0.000 3.213 176 W HA 0.485 5.162 4.660 0.027 0.000 0.430 176 W C 1.940 178.345 176.519 -0.191 0.000 0.975 176 W CA 0.018 57.249 57.345 -0.189 0.000 2.015 176 W CB 0.172 29.577 29.460 -0.091 0.000 1.047 176 W HN 0.430 nan 8.180 nan 0.000 0.797 177 G N 0.261 109.022 108.800 -0.065 0.000 2.402 177 G HA2 -0.189 3.790 3.960 0.033 0.000 0.216 177 G HA3 -0.189 3.790 3.960 0.033 0.000 0.216 177 G C 1.277 176.079 174.900 -0.162 0.000 1.162 177 G CA 0.668 45.713 45.100 -0.092 0.000 0.777 177 G HN 0.268 nan 8.290 nan 0.000 0.539 178 L N 0.831 121.916 121.223 -0.229 0.000 2.509 178 L HA 0.316 4.676 4.340 0.033 0.000 0.222 178 L C 1.950 178.714 176.870 -0.176 0.000 1.123 178 L CA -0.266 54.455 54.840 -0.199 0.000 0.856 178 L CB -0.395 41.546 42.059 -0.195 0.000 0.985 178 L HN 0.217 nan 8.230 nan 0.000 0.456 179 A N 0.688 123.377 122.820 -0.219 0.000 2.536 179 A HA 0.172 4.512 4.320 0.033 0.000 0.234 179 A C 0.333 177.894 177.584 -0.038 0.000 1.076 179 A CA 0.607 52.577 52.037 -0.111 0.000 0.769 179 A CB 0.308 19.367 19.000 0.099 0.000 1.020 179 A HN 0.224 nan 8.150 nan 0.000 0.508 180 E N -0.910 119.289 120.200 -0.001 0.000 2.412 180 E HA 0.469 4.839 4.350 0.033 0.000 0.279 180 E C -1.700 174.939 176.600 0.065 0.000 0.984 180 E CA -0.429 56.011 56.400 0.068 0.000 0.788 180 E CB 1.283 31.071 29.700 0.148 0.000 1.277 180 E HN 0.422 nan 8.360 nan 0.000 0.455 181 F N 1.367 121.395 119.950 0.130 0.000 2.412 181 F HA 0.199 4.746 4.527 0.034 0.000 0.348 181 F C 0.376 176.174 175.800 -0.003 0.000 1.102 181 F CA -0.269 57.787 58.000 0.093 0.000 1.196 181 F CB 0.501 39.568 39.000 0.111 0.000 1.144 181 F HN 0.290 nan 8.300 nan 0.000 0.541 182 Y N 4.250 124.547 120.300 -0.005 0.000 2.327 182 Y HA 0.320 4.893 4.550 0.039 0.000 0.336 182 Y C -0.694 175.064 175.900 -0.237 0.000 1.035 182 Y CA -0.602 57.420 58.100 -0.129 0.000 1.165 182 Y CB 0.028 38.300 38.460 -0.314 0.000 1.181 182 Y HN 0.418 nan 8.280 nan 0.000 0.494 183 H N 6.972 125.636 119.070 -0.676 0.000 2.589 183 H HA 0.280 4.856 4.556 0.034 0.000 0.335 183 H C -2.533 172.299 175.328 -0.826 0.000 1.019 183 H CA -2.462 53.215 56.048 -0.619 0.000 1.213 183 H CB 1.636 31.171 29.762 -0.378 0.000 1.472 183 H HN 0.532 nan 8.280 nan 0.000 0.508 184 P HA 0.013 nan 4.420 nan 0.000 0.250 184 P C 0.965 178.181 177.300 -0.140 0.000 1.161 184 P CA 1.260 64.228 63.100 -0.220 0.000 0.863 184 P CB -0.006 31.671 31.700 -0.037 0.000 0.827 185 G N 2.134 110.874 108.800 -0.099 0.000 2.195 185 G HA2 -0.233 3.747 3.960 0.033 0.000 0.224 185 G HA3 -0.233 3.747 3.960 0.033 0.000 0.224 185 G C 0.273 175.102 174.900 -0.119 0.000 0.990 185 G CA -0.279 44.782 45.100 -0.065 0.000 0.639 185 G HN 0.628 nan 8.290 nan 0.000 0.514 186 K N 1.243 121.530 120.400 -0.189 0.000 2.295 186 K HA 0.449 4.788 4.320 0.033 0.000 0.270 186 K C 0.191 176.534 176.600 -0.429 0.000 1.011 186 K CA -0.179 55.900 56.287 -0.348 0.000 0.953 186 K CB 0.355 32.553 32.500 -0.503 0.000 0.956 186 K HN 0.381 nan 8.250 nan 0.000 0.477 187 E N 1.842 121.753 120.200 -0.483 0.000 2.248 187 E HA 0.231 4.601 4.350 0.033 0.000 0.272 187 E C -1.275 174.953 176.600 -0.620 0.000 1.008 187 E CA -0.623 55.548 56.400 -0.381 0.000 0.856 187 E CB 1.020 30.591 29.700 -0.215 0.000 1.120 187 E HN 0.375 nan 8.360 nan 0.000 0.397 188 Y N 0.242 120.342 120.300 -0.334 0.000 2.545 188 Y HA 0.170 4.741 4.550 0.035 0.000 0.348 188 Y C 0.443 176.303 175.900 -0.067 0.000 1.002 188 Y CA -1.116 56.840 58.100 -0.240 0.000 1.039 188 Y CB 1.213 39.414 38.460 -0.431 0.000 1.271 188 Y HN 0.437 nan 8.280 nan 0.000 0.467 189 N N 0.923 119.736 118.700 0.188 0.000 2.395 189 N HA 0.013 4.773 4.740 0.033 0.000 0.246 189 N C 0.437 176.094 175.510 0.246 0.000 1.246 189 N CA 0.517 53.661 53.050 0.156 0.000 0.879 189 N CB 1.385 39.948 38.487 0.127 0.000 1.098 189 N HN 0.674 nan 8.380 nan 0.000 0.444 190 V N 0.832 120.852 119.914 0.176 0.000 3.427 190 V HA 0.357 4.497 4.120 0.033 0.000 0.305 190 V C 0.717 176.857 176.094 0.077 0.000 1.412 190 V CA -0.016 62.388 62.300 0.173 0.000 1.086 190 V CB -0.298 31.605 31.823 0.133 0.000 0.964 190 V HN 0.472 nan 8.190 nan 0.000 0.439 191 R N 1.753 122.297 120.500 0.074 0.000 4.231 191 R HA 0.515 4.874 4.340 0.033 0.000 0.250 191 R C -0.156 176.175 176.300 0.051 0.000 1.600 191 R CA 0.163 56.290 56.100 0.046 0.000 1.523 191 R CB 0.887 31.214 30.300 0.046 0.000 1.422 191 R HN 0.645 nan 8.270 nan 0.000 0.759 192 V N -3.049 116.886 119.914 0.035 0.000 3.164 192 V HA 0.956 5.095 4.120 0.033 0.000 0.313 192 V C 0.196 176.296 176.094 0.010 0.000 1.188 192 V CA -0.643 61.668 62.300 0.019 0.000 1.058 192 V CB 1.543 33.370 31.823 0.005 0.000 1.110 192 V HN 0.532 nan 8.190 nan 0.000 0.453 193 A N 0.804 123.630 122.820 0.009 0.000 6.848 193 A HA 0.020 4.359 4.320 0.033 0.000 0.247 193 A C 0.196 177.845 177.584 0.107 0.000 2.199 193 A CA 0.533 52.602 52.037 0.053 0.000 0.681 193 A CB -2.286 16.756 19.000 0.069 0.000 1.069 193 A HN 2.196 nan 8.150 nan 0.000 0.381 194 S N 0.038 115.868 115.700 0.216 0.000 2.442 194 S HA 0.514 5.004 4.470 0.033 0.000 0.297 194 S C 1.261 176.006 174.600 0.242 0.000 1.131 194 S CA 0.170 58.527 58.200 0.261 0.000 1.092 194 S CB 1.552 64.983 63.200 0.385 0.000 0.998 194 S HN 0.994 nan 8.310 nan 0.000 0.478 195 R N 1.863 122.374 120.500 0.019 0.000 2.311 195 R HA -0.306 4.054 4.340 0.033 0.000 0.255 195 R C 0.882 177.052 176.300 -0.217 0.000 1.101 195 R CA 2.403 58.385 56.100 -0.197 0.000 0.948 195 R CB -0.683 29.340 30.300 -0.463 0.000 0.943 195 R HN 0.795 nan 8.270 nan 0.000 0.448 196 Y N -1.575 118.728 120.300 0.005 0.000 2.569 196 Y HA -0.099 4.470 4.550 0.031 0.000 0.293 196 Y C 1.162 176.789 175.900 -0.456 0.000 1.144 196 Y CA 0.739 58.701 58.100 -0.229 0.000 1.321 196 Y CB 0.079 38.294 38.460 -0.407 0.000 0.982 196 Y HN 0.113 nan 8.280 nan 0.000 0.558 197 F N -1.018 119.124 119.950 0.321 0.000 2.729 197 F HA 0.263 4.808 4.527 0.031 0.000 0.315 197 F C 0.464 176.428 175.800 0.274 0.000 1.102 197 F CA -1.012 57.181 58.000 0.323 0.000 1.204 197 F CB 0.135 39.263 39.000 0.213 0.000 1.052 197 F HN -0.377 nan 8.300 nan 0.000 0.551 198 K N 1.476 122.020 120.400 0.240 0.000 2.379 198 K HA 0.345 4.685 4.320 0.033 0.000 0.284 198 K C 0.840 177.337 176.600 -0.171 0.000 1.044 198 K CA -0.172 56.139 56.287 0.040 0.000 0.974 198 K CB 0.520 32.998 32.500 -0.038 0.000 0.962 198 K HN 0.213 nan 8.250 nan 0.000 0.474 199 G N 3.680 112.280 108.800 -0.333 0.000 2.544 199 G HA2 0.044 4.024 3.960 0.033 0.000 0.242 199 G HA3 0.044 4.024 3.960 0.033 0.000 0.242 199 G C -1.713 172.740 174.900 -0.744 0.000 1.247 199 G CA -1.294 43.271 45.100 -0.891 0.000 0.840 199 G HN 0.398 nan 8.290 nan 0.000 0.578 200 P HA -0.175 nan 4.420 nan 0.000 0.216 200 P C 1.932 179.154 177.300 -0.131 0.000 1.150 200 P CA 1.598 64.422 63.100 -0.459 0.000 0.843 200 P CB 0.207 31.652 31.700 -0.425 0.000 0.787 201 E N 0.234 120.368 120.200 -0.110 0.000 2.085 201 E HA -0.189 4.181 4.350 0.033 0.000 0.194 201 E C 1.924 178.504 176.600 -0.032 0.000 0.994 201 E CA 1.349 57.760 56.400 0.018 0.000 0.801 201 E CB -1.443 28.221 29.700 -0.060 0.000 0.743 201 E HN 0.294 nan 8.360 nan 0.000 0.453 202 L N 0.425 121.581 121.223 -0.112 0.000 2.141 202 L HA -0.067 4.293 4.340 0.033 0.000 0.209 202 L C 2.640 179.480 176.870 -0.049 0.000 1.094 202 L CA 0.708 55.508 54.840 -0.067 0.000 0.763 202 L CB -0.370 41.614 42.059 -0.125 0.000 0.908 202 L HN 0.075 nan 8.230 nan 0.000 0.437 203 L N -0.275 120.901 121.223 -0.078 0.000 2.554 203 L HA -0.014 4.346 4.340 0.033 0.000 0.226 203 L C 1.578 178.447 176.870 -0.001 0.000 1.137 203 L CA 0.164 54.977 54.840 -0.045 0.000 0.863 203 L CB -0.092 41.923 42.059 -0.074 0.000 0.985 203 L HN 0.230 nan 8.230 nan 0.000 0.451 204 V N -5.038 114.878 119.914 0.002 0.000 3.159 204 V HA 0.275 4.415 4.120 0.033 0.000 0.333 204 V C -0.090 175.999 176.094 -0.008 0.000 1.424 204 V CA -0.250 62.053 62.300 0.004 0.000 1.125 204 V CB -0.093 31.730 31.823 -0.000 0.000 1.075 204 V HN 0.370 nan 8.190 nan 0.000 0.482 205 D N -0.137 120.265 120.400 0.004 0.000 3.012 205 D HA -0.220 4.439 4.640 0.033 0.000 0.222 205 D C 0.077 176.376 176.300 -0.002 0.000 1.167 205 D CA 1.323 55.328 54.000 0.009 0.000 0.854 205 D CB -1.650 39.153 40.800 0.005 0.000 1.107 205 D HN 0.632 nan 8.370 nan 0.000 0.421 206 L N 0.875 122.091 121.223 -0.012 0.000 2.407 206 L HA 0.107 4.466 4.340 0.033 0.000 0.282 206 L C 1.397 178.276 176.870 0.016 0.000 1.110 206 L CA 0.007 54.819 54.840 -0.046 0.000 0.863 206 L CB 0.501 42.484 42.059 -0.126 0.000 1.207 206 L HN 0.096 nan 8.230 nan 0.000 0.454 207 Q N 1.459 121.248 119.800 -0.018 0.000 2.137 207 Q HA -0.085 4.275 4.340 0.033 0.000 0.198 207 Q C 0.096 175.988 176.000 -0.180 0.000 0.960 207 Q CA 1.032 56.801 55.803 -0.056 0.000 0.847 207 Q CB 0.274 28.971 28.738 -0.068 0.000 0.915 207 Q HN 0.780 nan 8.270 nan 0.000 0.448 208 D N 0.455 120.786 120.400 -0.115 0.000 2.845 208 D HA -0.018 4.642 4.640 0.033 0.000 0.235 208 D C -0.170 176.092 176.300 -0.063 0.000 1.158 208 D CA -0.295 53.656 54.000 -0.082 0.000 0.990 208 D CB -0.693 40.098 40.800 -0.016 0.000 1.094 208 D HN 0.132 nan 8.370 nan 0.000 0.486 209 Y N -0.324 119.965 120.300 -0.018 0.000 2.356 209 Y HA 0.586 5.155 4.550 0.032 0.000 0.341 209 Y C 0.270 176.096 175.900 -0.123 0.000 1.343 209 Y CA -1.105 56.870 58.100 -0.208 0.000 1.570 209 Y CB 0.388 38.693 38.460 -0.259 0.000 1.558 209 Y HN 0.101 nan 8.280 nan 0.000 0.557 210 D N -2.479 117.972 120.400 0.084 0.000 3.057 210 D HA 0.093 4.752 4.640 0.033 0.000 0.328 210 D C 0.494 176.576 176.300 -0.363 0.000 1.317 210 D CA -0.770 53.025 54.000 -0.342 0.000 0.973 210 D CB -0.337 40.015 40.800 -0.747 0.000 1.424 210 D HN 0.438 nan 8.370 nan 0.000 0.569 211 Y N 0.720 120.760 120.300 -0.433 0.000 2.173 211 Y HA -0.217 4.357 4.550 0.039 0.000 0.282 211 Y C 2.712 178.406 175.900 -0.343 0.000 1.192 211 Y CA 1.876 59.616 58.100 -0.600 0.000 1.176 211 Y CB -1.355 36.430 38.460 -1.125 0.000 0.969 211 Y HN 0.238 nan 8.280 nan 0.000 0.519 212 S N 0.211 115.882 115.700 -0.048 0.000 2.389 212 S HA -0.285 4.205 4.470 0.033 0.000 0.231 212 S C 2.071 176.716 174.600 0.076 0.000 1.052 212 S CA 1.594 59.830 58.200 0.060 0.000 1.053 212 S CB -0.890 62.404 63.200 0.157 0.000 0.886 212 S HN 0.454 nan 8.310 nan 0.000 0.456 213 L N 2.422 123.636 121.223 -0.016 0.000 2.051 213 L HA -0.206 4.153 4.340 0.033 0.000 0.214 213 L C 1.527 178.440 176.870 0.072 0.000 1.076 213 L CA 1.998 56.802 54.840 -0.061 0.000 0.758 213 L CB -0.778 41.082 42.059 -0.331 0.000 0.890 213 L HN 0.142 nan 8.230 nan 0.000 0.433 214 D N -1.047 119.413 120.400 0.100 0.000 2.219 214 D HA -0.133 4.526 4.640 0.033 0.000 0.205 214 D C 2.130 178.512 176.300 0.137 0.000 0.970 214 D CA 1.048 55.135 54.000 0.145 0.000 0.851 214 D CB -0.031 40.921 40.800 0.253 0.000 0.943 214 D HN 0.378 nan 8.370 nan 0.000 0.488 215 M N -0.711 118.980 119.600 0.151 0.000 2.349 215 M HA -0.068 4.431 4.480 0.033 0.000 0.266 215 M C 1.999 178.336 176.300 0.062 0.000 1.076 215 M CA 0.485 55.837 55.300 0.087 0.000 1.126 215 M CB -0.861 31.789 32.600 0.084 0.000 1.392 215 M HN 0.284 nan 8.290 nan 0.000 0.440 216 W N 1.291 122.591 121.300 0.000 0.000 2.407 216 W HA -0.096 4.583 4.660 0.032 0.000 0.305 216 W C 1.901 178.464 176.519 0.073 0.000 1.196 216 W CA 1.522 58.875 57.345 0.014 0.000 1.311 216 W CB -0.450 29.014 29.460 0.006 0.000 1.135 216 W HN 0.182 nan 8.180 nan 0.000 0.514 217 S N 1.719 117.616 115.700 0.328 0.000 2.359 217 S HA -0.254 4.236 4.470 0.033 0.000 0.224 217 S C 1.783 176.467 174.600 0.141 0.000 1.035 217 S CA 1.706 60.103 58.200 0.328 0.000 1.018 217 S CB -1.082 62.265 63.200 0.244 0.000 0.876 217 S HN 0.272 nan 8.310 nan 0.000 0.448 218 L N 2.354 123.591 121.223 0.023 0.000 2.013 218 L HA -0.059 4.301 4.340 0.033 0.000 0.212 218 L C 2.263 179.078 176.870 -0.093 0.000 1.073 218 L CA 2.210 57.023 54.840 -0.046 0.000 0.753 218 L CB -1.441 40.576 42.059 -0.071 0.000 0.890 218 L HN 0.309 nan 8.230 nan 0.000 0.432 219 G N -1.304 107.367 108.800 -0.214 0.000 2.440 219 G HA2 -0.290 3.689 3.960 0.033 0.000 0.218 219 G HA3 -0.290 3.689 3.960 0.033 0.000 0.218 219 G C 1.595 176.291 174.900 -0.341 0.000 1.154 219 G CA 1.079 45.958 45.100 -0.369 0.000 0.767 219 G HN 0.565 nan 8.290 nan 0.000 0.552 220 C N 0.002 119.152 119.300 -0.249 0.000 2.429 220 C HA 0.037 4.517 4.460 0.033 0.000 0.277 220 C C 2.785 177.758 174.990 -0.029 0.000 1.262 220 C CA 1.123 60.062 59.018 -0.132 0.000 1.733 220 C CB -0.868 26.958 27.740 0.143 0.000 2.010 220 C HN 0.529 nan 8.230 nan 0.000 0.483 221 M N -0.431 119.256 119.600 0.144 0.000 2.117 221 M HA -0.140 4.359 4.480 0.033 0.000 0.262 221 M C 2.034 178.344 176.300 0.016 0.000 1.065 221 M CA 1.931 57.325 55.300 0.156 0.000 1.114 221 M CB -0.354 32.300 32.600 0.091 0.000 1.361 221 M HN 0.433 nan 8.290 nan 0.000 0.408 222 F N 0.607 120.425 119.950 -0.220 0.000 2.234 222 F HA -0.064 4.493 4.527 0.050 0.000 0.299 222 F C 2.119 177.660 175.800 -0.432 0.000 1.087 222 F CA 1.302 59.120 58.000 -0.303 0.000 1.340 222 F CB -0.536 38.243 39.000 -0.368 0.000 1.031 222 F HN 0.132 nan 8.300 nan 0.000 0.500 223 A N 0.212 122.678 122.820 -0.590 0.000 1.873 223 A HA 0.009 4.348 4.320 0.033 0.000 0.215 223 A C 2.527 179.786 177.584 -0.542 0.000 1.186 223 A CA 1.494 53.003 52.037 -0.880 0.000 0.616 223 A CB -1.749 16.394 19.000 -1.429 0.000 0.823 223 A HN 0.456 nan 8.150 nan 0.000 0.442 224 G N -0.626 108.009 108.800 -0.275 0.000 2.422 224 G HA2 -0.218 3.762 3.960 0.033 0.000 0.218 224 G HA3 -0.218 3.762 3.960 0.033 0.000 0.218 224 G C 1.642 176.518 174.900 -0.040 0.000 1.146 224 G CA 1.232 46.332 45.100 0.001 0.000 0.769 224 G HN 0.467 nan 8.290 nan 0.000 0.547 225 M N 0.422 119.925 119.600 -0.161 0.000 2.077 225 M HA 0.043 4.543 4.480 0.033 0.000 0.261 225 M C 2.678 178.794 176.300 -0.308 0.000 1.070 225 M CA 1.601 56.789 55.300 -0.187 0.000 1.125 225 M CB -0.459 31.986 32.600 -0.258 0.000 1.339 225 M HN 0.435 nan 8.290 nan 0.000 0.409 226 I N -2.861 117.343 120.570 -0.609 0.000 2.439 226 I HA -0.142 4.047 4.170 0.033 0.000 0.251 226 I C 1.467 177.290 176.117 -0.491 0.000 1.139 226 I CA 1.432 62.329 61.300 -0.673 0.000 1.438 226 I CB -0.491 36.863 38.000 -1.077 0.000 1.085 226 I HN 0.040 nan 8.210 nan 0.000 0.427 227 F N 2.206 121.998 119.950 -0.262 0.000 2.797 227 F HA 0.310 4.857 4.527 0.034 0.000 0.302 227 F C 0.650 176.435 175.800 -0.024 0.000 1.130 227 F CA -0.535 57.411 58.000 -0.090 0.000 1.387 227 F CB -0.306 38.693 39.000 -0.002 0.000 1.107 227 F HN 0.053 nan 8.300 nan 0.000 0.577 228 R N 1.262 121.821 120.500 0.099 0.000 3.059 228 R HA -0.250 4.110 4.340 0.033 0.000 0.251 228 R C -0.094 176.266 176.300 0.100 0.000 0.886 228 R CA 0.491 56.643 56.100 0.086 0.000 0.634 228 R CB -2.006 28.341 30.300 0.078 0.000 1.282 228 R HN 0.409 nan 8.270 nan 0.000 0.487 229 K N 1.188 121.653 120.400 0.109 0.000 2.834 229 K HA 0.079 4.419 4.320 0.033 0.000 0.259 229 K C -1.044 175.578 176.600 0.037 0.000 1.158 229 K CA -0.356 55.960 56.287 0.048 0.000 1.068 229 K CB 1.073 33.590 32.500 0.027 0.000 1.324 229 K HN 0.263 nan 8.250 nan 0.000 0.552 230 E N 5.285 125.487 120.200 0.003 0.000 2.151 230 E HA 0.369 4.738 4.350 0.033 0.000 0.275 230 E C -2.209 174.317 176.600 -0.124 0.000 0.936 230 E CA -1.679 54.721 56.400 0.000 0.000 0.777 230 E CB 1.370 31.131 29.700 0.100 0.000 1.108 230 E HN 0.464 nan 8.360 nan 0.000 0.401 231 P HA 0.123 nan 4.420 nan 0.000 0.277 231 P C 0.411 177.682 177.300 -0.049 0.000 1.271 231 P CA -0.445 62.590 63.100 -0.109 0.000 0.795 231 P CB 0.637 32.202 31.700 -0.224 0.000 1.101 232 F N -0.065 119.747 119.950 -0.231 0.000 2.118 232 F HA 0.134 4.684 4.527 0.037 0.000 0.293 232 F C 0.967 176.543 175.800 -0.373 0.000 1.102 232 F CA 0.685 58.444 58.000 -0.401 0.000 1.247 232 F CB -0.271 38.343 39.000 -0.644 0.000 1.017 232 F HN -0.003 nan 8.300 nan 0.000 0.475 233 F N 1.119 121.099 119.950 0.050 0.000 2.425 233 F HA 0.148 4.693 4.527 0.030 0.000 0.354 233 F C -0.586 175.301 175.800 0.145 0.000 1.162 233 F CA -0.985 57.028 58.000 0.022 0.000 1.250 233 F CB -1.014 38.064 39.000 0.131 0.000 1.579 233 F HN -0.089 nan 8.300 nan 0.000 0.589 234 Y N 2.439 122.802 120.300 0.105 0.000 2.573 234 Y HA 0.496 5.065 4.550 0.032 0.000 0.346 234 Y C 0.554 176.477 175.900 0.038 0.000 1.198 234 Y CA -1.009 57.194 58.100 0.172 0.000 1.627 234 Y CB -0.271 38.206 38.460 0.028 0.000 1.457 234 Y HN 0.464 nan 8.280 nan 0.000 0.483 235 G N 2.868 111.552 108.800 -0.194 0.000 2.521 235 G HA2 0.190 4.169 3.960 0.033 0.000 0.323 235 G HA3 0.190 4.169 3.960 0.033 0.000 0.323 235 G C 0.038 174.630 174.900 -0.513 0.000 1.211 235 G CA -0.457 44.386 45.100 -0.428 0.000 0.979 235 G HN 0.669 nan 8.290 nan 0.000 0.490 236 H N -0.969 117.942 119.070 -0.265 0.000 2.639 236 H HA 0.187 4.763 4.556 0.033 0.000 0.267 236 H C -0.013 175.222 175.328 -0.155 0.000 0.958 236 H CA 0.868 56.795 56.048 -0.202 0.000 1.221 236 H CB 0.859 30.535 29.762 -0.145 0.000 1.446 236 H HN 0.740 nan 8.280 nan 0.000 0.512 237 D N -2.206 118.163 120.400 -0.053 0.000 2.692 237 D HA 0.041 4.701 4.640 0.033 0.000 0.290 237 D C 0.338 176.574 176.300 -0.106 0.000 1.281 237 D CA -0.686 53.264 54.000 -0.082 0.000 0.804 237 D CB 0.357 41.127 40.800 -0.050 0.000 1.331 237 D HN -0.346 nan 8.370 nan 0.000 0.432 238 N N -0.396 118.225 118.700 -0.132 0.000 2.096 238 N HA -0.212 4.547 4.740 0.033 0.000 0.195 238 N C 1.248 176.739 175.510 -0.032 0.000 1.017 238 N CA 1.724 54.703 53.050 -0.119 0.000 0.870 238 N CB -0.678 37.716 38.487 -0.156 0.000 1.024 238 N HN 0.522 nan 8.380 nan 0.000 0.434 239 H N -1.040 118.000 119.070 -0.050 0.000 2.326 239 H HA -0.066 4.509 4.556 0.032 0.000 0.301 239 H C 1.330 176.629 175.328 -0.047 0.000 1.081 239 H CA 1.010 57.035 56.048 -0.038 0.000 1.334 239 H CB 0.030 29.779 29.762 -0.023 0.000 1.385 239 H HN 0.182 nan 8.280 nan 0.000 0.504 240 D N 0.090 120.536 120.400 0.077 0.000 2.264 240 D HA -0.147 4.512 4.640 0.033 0.000 0.208 240 D C 2.226 178.488 176.300 -0.064 0.000 0.966 240 D CA 0.687 54.681 54.000 -0.011 0.000 0.864 240 D CB 0.116 40.888 40.800 -0.046 0.000 0.933 240 D HN 0.198 nan 8.370 nan 0.000 0.499 241 Q N -0.147 119.608 119.800 -0.074 0.000 2.046 241 Q HA -0.058 4.301 4.340 0.033 0.000 0.200 241 Q C 2.002 177.954 176.000 -0.081 0.000 0.975 241 Q CA 1.056 56.800 55.803 -0.099 0.000 0.836 241 Q CB -0.620 28.041 28.738 -0.127 0.000 0.896 241 Q HN 0.382 nan 8.270 nan 0.000 0.428 242 L N -0.493 120.701 121.223 -0.048 0.000 2.083 242 L HA -0.092 4.267 4.340 0.033 0.000 0.209 242 L C 2.012 178.877 176.870 -0.008 0.000 1.083 242 L CA 1.396 56.217 54.840 -0.032 0.000 0.752 242 L CB -0.523 41.541 42.059 0.008 0.000 0.899 242 L HN 0.152 nan 8.230 nan 0.000 0.433 243 V N -0.335 119.576 119.914 -0.005 0.000 2.307 243 V HA -0.233 3.907 4.120 0.033 0.000 0.245 243 V C 2.674 178.745 176.094 -0.038 0.000 1.045 243 V CA 1.649 63.949 62.300 -0.001 0.000 1.024 243 V CB -0.705 31.117 31.823 -0.001 0.000 0.651 243 V HN 0.389 nan 8.190 nan 0.000 0.449 244 K N -0.105 120.267 120.400 -0.046 0.000 2.152 244 K HA -0.083 4.256 4.320 0.033 0.000 0.206 244 K C 1.967 178.581 176.600 0.022 0.000 1.048 244 K CA 1.493 57.769 56.287 -0.019 0.000 0.933 244 K CB -0.538 31.964 32.500 0.003 0.000 0.721 244 K HN 0.448 nan 8.250 nan 0.000 0.447 245 I N 0.766 121.280 120.570 -0.093 0.000 2.133 245 I HA -0.248 3.942 4.170 0.033 0.000 0.238 245 I C 2.431 178.556 176.117 0.013 0.000 1.074 245 I CA 1.153 62.311 61.300 -0.237 0.000 1.342 245 I CB -0.527 37.269 38.000 -0.340 0.000 1.053 245 I HN 0.034 nan 8.210 nan 0.000 0.404 246 A N 0.846 123.721 122.820 0.092 0.000 1.986 246 A HA -0.251 4.089 4.320 0.033 0.000 0.220 246 A C 2.130 179.773 177.584 0.097 0.000 1.171 246 A CA 1.719 53.875 52.037 0.198 0.000 0.640 246 A CB -0.606 18.513 19.000 0.197 0.000 0.811 246 A HN 0.389 nan 8.150 nan 0.000 0.451 247 K N -0.786 119.568 120.400 -0.076 0.000 2.555 247 K HA 0.122 4.462 4.320 0.033 0.000 0.193 247 K C 0.949 177.541 176.600 -0.015 0.000 1.032 247 K CA 0.682 56.839 56.287 -0.217 0.000 1.004 247 K CB 0.058 32.356 32.500 -0.337 0.000 0.804 247 K HN 0.407 nan 8.250 nan 0.000 0.496 248 V N -0.605 119.356 119.914 0.078 0.000 3.029 248 V HA -0.044 4.096 4.120 0.033 0.000 0.230 248 V C 1.146 177.235 176.094 -0.008 0.000 1.254 248 V CA 0.358 62.723 62.300 0.107 0.000 1.276 248 V CB 0.169 32.176 31.823 0.307 0.000 1.080 248 V HN 0.068 nan 8.190 nan 0.000 0.495 249 L N 1.166 122.410 121.223 0.036 0.000 2.558 249 L HA 0.534 4.893 4.340 0.033 0.000 0.225 249 L C 1.099 178.080 176.870 0.185 0.000 1.128 249 L CA 1.209 56.055 54.840 0.010 0.000 0.868 249 L CB -0.987 40.946 42.059 -0.210 0.000 1.006 249 L HN 0.499 nan 8.230 nan 0.000 0.454 250 G N -0.907 108.013 108.800 0.200 0.000 2.716 250 G HA2 -0.258 3.721 3.960 0.033 0.000 0.686 250 G HA3 -0.258 3.721 3.960 0.033 0.000 0.686 250 G C 0.726 175.779 174.900 0.254 0.000 1.337 250 G CA 0.012 45.236 45.100 0.206 0.000 0.829 250 G HN 0.225 nan 8.290 nan 0.000 0.599 251 T N -2.068 112.582 114.554 0.161 0.000 3.067 251 T HA 0.072 4.442 4.350 0.033 0.000 0.261 251 T C 1.509 176.211 174.700 0.004 0.000 1.110 251 T CA 1.782 63.924 62.100 0.070 0.000 1.113 251 T CB 0.040 68.935 68.868 0.044 0.000 0.917 251 T HN 0.468 nan 8.240 nan 0.000 0.499 252 D N 2.097 122.523 120.400 0.042 0.000 2.097 252 D HA 0.021 4.680 4.640 0.033 0.000 0.197 252 D C 2.437 178.752 176.300 0.024 0.000 0.984 252 D CA 1.444 55.460 54.000 0.027 0.000 0.826 252 D CB -0.965 39.861 40.800 0.044 0.000 0.973 252 D HN 0.542 nan 8.370 nan 0.000 0.460 253 G N 0.999 109.854 108.800 0.092 0.000 2.442 253 G HA2 -0.222 3.758 3.960 0.033 0.000 0.219 253 G HA3 -0.222 3.758 3.960 0.033 0.000 0.219 253 G C 1.580 176.369 174.900 -0.186 0.000 1.141 253 G CA 0.772 45.959 45.100 0.146 0.000 0.763 253 G HN 0.232 nan 8.290 nan 0.000 0.554 254 L N 1.179 122.034 121.223 -0.615 0.000 1.976 254 L HA -0.012 4.348 4.340 0.033 0.000 0.209 254 L C 2.285 179.020 176.870 -0.225 0.000 1.071 254 L CA 2.342 56.701 54.840 -0.802 0.000 0.746 254 L CB -1.309 40.376 42.059 -0.624 0.000 0.890 254 L HN 0.319 nan 8.230 nan 0.000 0.432 255 N N -0.424 118.196 118.700 -0.133 0.000 2.060 255 N HA -0.264 4.495 4.740 0.033 0.000 0.195 255 N C 1.805 177.298 175.510 -0.027 0.000 1.028 255 N CA 1.365 54.378 53.050 -0.062 0.000 0.861 255 N CB -0.326 38.137 38.487 -0.041 0.000 1.029 255 N HN 0.578 nan 8.380 nan 0.000 0.428 256 A N 0.594 123.414 122.820 -0.000 0.000 1.902 256 A HA -0.210 4.130 4.320 0.033 0.000 0.217 256 A C 2.022 179.666 177.584 0.100 0.000 1.181 256 A CA 1.159 53.221 52.037 0.041 0.000 0.623 256 A CB -0.897 18.142 19.000 0.066 0.000 0.818 256 A HN 0.469 nan 8.150 nan 0.000 0.443 257 Y N 0.640 120.923 120.300 -0.027 0.000 2.070 257 Y HA -0.203 4.368 4.550 0.034 0.000 0.280 257 Y C 2.006 177.981 175.900 0.126 0.000 1.148 257 Y CA 1.659 59.804 58.100 0.075 0.000 1.125 257 Y CB -0.818 37.641 38.460 -0.001 0.000 0.975 257 Y HN 0.229 nan 8.280 nan 0.000 0.492 258 L N 0.288 121.449 121.223 -0.104 0.000 1.963 258 L HA -0.370 3.989 4.340 0.033 0.000 0.220 258 L C 2.275 179.086 176.870 -0.098 0.000 1.076 258 L CA 1.954 56.691 54.840 -0.172 0.000 0.772 258 L CB -0.916 41.081 42.059 -0.104 0.000 0.892 258 L HN 0.283 nan 8.230 nan 0.000 0.435 259 N N 0.118 118.781 118.700 -0.062 0.000 2.258 259 N HA -0.240 4.520 4.740 0.033 0.000 0.187 259 N C 1.693 177.150 175.510 -0.089 0.000 1.012 259 N CA 1.296 54.311 53.050 -0.059 0.000 0.870 259 N CB -0.313 38.148 38.487 -0.042 0.000 0.977 259 N HN 0.408 nan 8.380 nan 0.000 0.434 260 K N -0.112 120.214 120.400 -0.122 0.000 2.217 260 K HA -0.078 4.262 4.320 0.033 0.000 0.202 260 K C 0.598 176.913 176.600 -0.475 0.000 1.051 260 K CA 0.920 57.039 56.287 -0.280 0.000 0.952 260 K CB 0.043 32.348 32.500 -0.325 0.000 0.736 260 K HN 0.144 nan 8.250 nan 0.000 0.453 261 Y N 0.412 120.655 120.300 -0.096 0.000 2.507 261 Y HA 0.312 4.880 4.550 0.030 0.000 0.254 261 Y C -0.324 175.527 175.900 -0.082 0.000 1.171 261 Y CA -0.316 57.734 58.100 -0.084 0.000 1.238 261 Y CB 0.557 38.933 38.460 -0.139 0.000 1.148 261 Y HN -0.047 nan 8.280 nan 0.000 0.525 262 R N 0.596 121.093 120.500 -0.006 0.000 3.336 262 R HA -0.180 4.180 4.340 0.033 0.000 0.260 262 R C -0.892 175.401 176.300 -0.010 0.000 1.032 262 R CA 0.464 56.556 56.100 -0.015 0.000 0.693 262 R CB -2.406 27.889 30.300 -0.009 0.000 1.134 262 R HN 0.317 nan 8.270 nan 0.000 0.433 263 I N -0.209 120.343 120.570 -0.030 0.000 2.863 263 I HA 0.360 4.549 4.170 0.033 0.000 0.311 263 I C 0.321 176.408 176.117 -0.050 0.000 1.026 263 I CA -0.726 60.547 61.300 -0.046 0.000 1.077 263 I CB 1.951 39.899 38.000 -0.087 0.000 1.262 263 I HN 0.117 nan 8.210 nan 0.000 0.461 264 E N 3.482 123.657 120.200 -0.041 0.000 2.274 264 E HA 0.348 4.718 4.350 0.033 0.000 0.269 264 E C -1.292 175.289 176.600 -0.032 0.000 0.891 264 E CA -0.681 55.697 56.400 -0.036 0.000 0.784 264 E CB 1.705 31.388 29.700 -0.028 0.000 1.225 264 E HN 0.306 nan 8.360 nan 0.000 0.412 265 L N 2.337 123.539 121.223 -0.035 0.000 2.348 265 L HA 0.183 4.543 4.340 0.033 0.000 0.200 265 L C 0.363 177.216 176.870 -0.027 0.000 1.154 265 L CA 0.771 55.593 54.840 -0.029 0.000 0.856 265 L CB 0.238 42.275 42.059 -0.037 0.000 1.297 265 L HN 0.592 nan 8.230 nan 0.000 0.550 266 D N -1.385 118.995 120.400 -0.033 0.000 2.433 266 D HA 0.285 4.945 4.640 0.033 0.000 0.236 266 D C -1.857 174.409 176.300 -0.057 0.000 1.026 266 D CA -1.266 52.715 54.000 -0.033 0.000 0.884 266 D CB 1.640 42.433 40.800 -0.011 0.000 1.384 266 D HN 0.117 nan 8.370 nan 0.000 0.477 267 P HA -0.307 nan 4.420 nan 0.000 0.209 267 P C 1.501 178.757 177.300 -0.073 0.000 1.080 267 P CA 2.448 65.519 63.100 -0.049 0.000 0.971 267 P CB 0.100 31.780 31.700 -0.033 0.000 0.768 268 Q N -0.921 118.827 119.800 -0.086 0.000 2.112 268 Q HA -0.192 4.168 4.340 0.033 0.000 0.206 268 Q C 2.250 178.130 176.000 -0.200 0.000 0.987 268 Q CA 1.459 57.190 55.803 -0.119 0.000 0.858 268 Q CB -1.311 27.362 28.738 -0.109 0.000 0.905 268 Q HN 0.246 nan 8.270 nan 0.000 0.420 269 L N 0.869 121.921 121.223 -0.285 0.000 1.937 269 L HA -0.239 4.121 4.340 0.033 0.000 0.213 269 L C 2.774 179.552 176.870 -0.154 0.000 1.077 269 L CA 2.255 56.896 54.840 -0.333 0.000 0.758 269 L CB -0.427 41.465 42.059 -0.279 0.000 0.888 269 L HN 0.453 nan 8.230 nan 0.000 0.433 270 E N -0.344 119.795 120.200 -0.102 0.000 2.147 270 E HA -0.307 4.063 4.350 0.033 0.000 0.199 270 E C 1.821 178.387 176.600 -0.058 0.000 1.005 270 E CA 1.507 57.868 56.400 -0.064 0.000 0.810 270 E CB -0.086 29.582 29.700 -0.053 0.000 0.736 270 E HN 0.640 nan 8.360 nan 0.000 0.460 271 A N 0.842 123.622 122.820 -0.066 0.000 1.970 271 A HA -0.037 4.302 4.320 0.033 0.000 0.216 271 A C 2.149 179.706 177.584 -0.044 0.000 1.170 271 A CA 0.608 52.613 52.037 -0.052 0.000 0.645 271 A CB -0.424 18.546 19.000 -0.050 0.000 0.816 271 A HN 0.409 nan 8.150 nan 0.000 0.447 272 L N -0.252 120.934 121.223 -0.061 0.000 2.027 272 L HA -0.130 4.229 4.340 0.033 0.000 0.206 272 L C 2.454 179.331 176.870 0.013 0.000 1.074 272 L CA 1.332 56.149 54.840 -0.039 0.000 0.745 272 L CB -0.283 41.724 42.059 -0.087 0.000 0.898 272 L HN 0.243 nan 8.230 nan 0.000 0.433 273 V N 0.111 120.031 119.914 0.011 0.000 2.252 273 V HA -0.201 3.939 4.120 0.033 0.000 0.249 273 V C 1.651 177.820 176.094 0.126 0.000 1.056 273 V CA 1.648 63.996 62.300 0.080 0.000 1.022 273 V CB -1.526 30.326 31.823 0.048 0.000 0.641 273 V HN 0.824 nan 8.190 nan 0.000 0.445 274 G N -0.376 108.425 108.800 0.002 0.000 2.512 274 G HA2 -0.307 3.673 3.960 0.033 0.000 0.254 274 G HA3 -0.307 3.673 3.960 0.033 0.000 0.254 274 G C -0.102 174.672 174.900 -0.210 0.000 1.199 274 G CA 0.464 45.500 45.100 -0.108 0.000 0.941 274 G HN 0.666 nan 8.290 nan 0.000 0.569 275 R N 0.192 120.415 120.500 -0.462 0.000 2.538 275 R HA 0.637 4.996 4.340 0.033 0.000 0.292 275 R C -1.075 174.827 176.300 -0.664 0.000 1.008 275 R CA -0.680 55.193 56.100 -0.378 0.000 0.896 275 R CB 0.989 31.167 30.300 -0.204 0.000 1.187 275 R HN 0.745 nan 8.270 nan 0.000 0.440 276 H N 0.886 119.963 119.070 0.012 0.000 2.806 276 H HA 0.251 4.826 4.556 0.033 0.000 0.367 276 H C -0.508 174.830 175.328 0.018 0.000 1.136 276 H CA -0.740 55.317 56.048 0.015 0.000 1.178 276 H CB 2.117 31.894 29.762 0.026 0.000 1.718 276 H HN 0.748 nan 8.280 nan 0.000 0.540 277 S N 2.148 117.919 115.700 0.118 0.000 2.614 277 S HA 0.255 4.745 4.470 0.033 0.000 0.265 277 S C 0.488 175.123 174.600 0.059 0.000 1.303 277 S CA -0.906 57.332 58.200 0.063 0.000 1.000 277 S CB 1.688 64.905 63.200 0.027 0.000 0.935 277 S HN 0.646 nan 8.310 nan 0.000 0.551 278 R N 0.903 121.420 120.500 0.029 0.000 2.389 278 R HA 0.195 4.555 4.340 0.033 0.000 0.295 278 R C -0.713 175.540 176.300 -0.078 0.000 1.075 278 R CA -0.422 55.671 56.100 -0.011 0.000 1.005 278 R CB 0.328 30.621 30.300 -0.012 0.000 0.987 278 R HN 0.512 nan 8.270 nan 0.000 0.452 279 K N 5.914 126.232 120.400 -0.136 0.000 2.253 279 K HA 0.312 4.651 4.320 0.033 0.000 0.277 279 K C -2.380 174.033 176.600 -0.311 0.000 1.053 279 K CA -2.402 53.758 56.287 -0.211 0.000 0.892 279 K CB 1.401 33.757 32.500 -0.240 0.000 1.102 279 K HN 0.515 nan 8.250 nan 0.000 0.469 280 P HA 0.005 nan 4.420 nan 0.000 0.267 280 P C 0.340 177.532 177.300 -0.181 0.000 1.200 280 P CA -0.110 62.863 63.100 -0.212 0.000 0.772 280 P CB 0.393 32.043 31.700 -0.083 0.000 0.855 281 W N 1.134 122.517 121.300 0.139 0.000 2.350 281 W HA -0.114 4.569 4.660 0.039 0.000 0.289 281 W C 1.887 178.539 176.519 0.223 0.000 1.215 281 W CA 0.273 57.778 57.345 0.268 0.000 1.236 281 W CB -0.743 28.898 29.460 0.303 0.000 1.130 281 W HN 0.318 nan 8.180 nan 0.000 0.541 282 L N 0.588 122.004 121.223 0.323 0.000 2.362 282 L HA -0.160 4.199 4.340 0.033 0.000 0.219 282 L C 2.084 178.986 176.870 0.053 0.000 1.134 282 L CA 0.761 55.734 54.840 0.221 0.000 0.807 282 L CB -0.585 41.565 42.059 0.153 0.000 0.927 282 L HN -0.111 nan 8.230 nan 0.000 0.447 283 K N -0.169 120.145 120.400 -0.143 0.000 2.515 283 K HA -0.058 4.282 4.320 0.033 0.000 0.196 283 K C 0.880 177.201 176.600 -0.465 0.000 1.038 283 K CA 0.919 57.000 56.287 -0.344 0.000 0.967 283 K CB -0.154 32.026 32.500 -0.534 0.000 0.780 283 K HN 0.252 nan 8.250 nan 0.000 0.483 284 F N -0.138 119.745 119.950 -0.110 0.000 2.639 284 F HA 0.284 4.830 4.527 0.032 0.000 0.302 284 F C 0.784 176.562 175.800 -0.038 0.000 1.097 284 F CA -0.412 57.442 58.000 -0.243 0.000 1.294 284 F CB 0.065 38.614 39.000 -0.753 0.000 1.027 284 F HN -0.121 nan 8.300 nan 0.000 0.550 285 M N 1.981 121.711 119.600 0.218 0.000 2.157 285 M HA 0.302 4.802 4.480 0.033 0.000 0.354 285 M C -0.711 175.680 176.300 0.151 0.000 1.170 285 M CA -0.117 55.336 55.300 0.255 0.000 1.060 285 M CB 0.697 33.435 32.600 0.229 0.000 1.615 285 M HN 0.251 nan 8.290 nan 0.000 0.460 286 N N 3.960 122.751 118.700 0.152 0.000 3.492 286 N HA 0.623 5.383 4.740 0.033 0.000 0.352 286 N C -0.266 175.307 175.510 0.105 0.000 1.517 286 N CA -0.285 52.828 53.050 0.105 0.000 0.629 286 N CB 0.480 39.024 38.487 0.095 0.000 2.162 286 N HN 0.507 nan 8.380 nan 0.000 0.598 287 A N -1.590 121.285 122.820 0.091 0.000 2.348 287 A HA 0.273 4.613 4.320 0.033 0.000 0.224 287 A C 0.153 177.803 177.584 0.110 0.000 1.227 287 A CA 0.145 52.236 52.037 0.090 0.000 0.885 287 A CB -0.402 18.634 19.000 0.059 0.000 0.933 287 A HN 0.565 nan 8.150 nan 0.000 0.506 288 D N 0.004 120.477 120.400 0.121 0.000 2.360 288 D HA 0.006 4.666 4.640 0.033 0.000 0.210 288 D C 1.044 177.468 176.300 0.206 0.000 1.047 288 D CA 1.058 55.141 54.000 0.138 0.000 0.854 288 D CB 0.159 41.019 40.800 0.100 0.000 0.936 288 D HN 0.676 nan 8.370 nan 0.000 0.514 289 N N -0.857 117.948 118.700 0.176 0.000 2.075 289 N HA -0.076 4.683 4.740 0.033 0.000 0.226 289 N C 1.233 176.749 175.510 0.009 0.000 1.343 289 N CA -0.062 53.024 53.050 0.059 0.000 0.881 289 N CB -0.466 38.060 38.487 0.065 0.000 1.100 289 N HN -0.026 nan 8.380 nan 0.000 0.495 290 Q N 1.119 121.003 119.800 0.140 0.000 2.290 290 Q HA -0.278 4.082 4.340 0.033 0.000 0.211 290 Q C 0.841 176.897 176.000 0.095 0.000 0.991 290 Q CA 1.991 57.865 55.803 0.118 0.000 0.893 290 Q CB -0.374 28.443 28.738 0.132 0.000 0.913 290 Q HN 0.777 nan 8.270 nan 0.000 0.428 291 H N -1.295 117.787 119.070 0.020 0.000 2.533 291 H HA 0.099 4.675 4.556 0.034 0.000 0.271 291 H C 0.985 176.311 175.328 -0.002 0.000 1.000 291 H CA 0.335 56.389 56.048 0.011 0.000 1.149 291 H CB 0.058 29.827 29.762 0.013 0.000 1.375 291 H HN 0.375 nan 8.280 nan 0.000 0.582 292 L N 0.065 121.039 121.223 -0.415 0.000 3.039 292 L HA 0.195 4.554 4.340 0.033 0.000 0.269 292 L C 0.536 177.248 176.870 -0.263 0.000 1.169 292 L CA -0.023 54.598 54.840 -0.365 0.000 0.986 292 L CB 1.152 42.905 42.059 -0.510 0.000 1.377 292 L HN -0.064 nan 8.230 nan 0.000 0.575 293 V N 0.908 120.707 119.914 -0.191 0.000 2.966 293 V HA 0.107 4.247 4.120 0.033 0.000 0.378 293 V C 1.024 177.086 176.094 -0.053 0.000 1.279 293 V CA -0.254 61.943 62.300 -0.171 0.000 1.439 293 V CB -0.532 31.254 31.823 -0.062 0.000 1.451 293 V HN 0.382 nan 8.190 nan 0.000 0.570 294 S N 1.092 116.777 115.700 -0.025 0.000 2.580 294 S HA 0.228 4.717 4.470 0.033 0.000 0.266 294 S C -1.390 173.237 174.600 0.045 0.000 1.354 294 S CA -0.690 57.529 58.200 0.031 0.000 1.008 294 S CB 0.671 63.904 63.200 0.056 0.000 0.898 294 S HN 0.250 nan 8.310 nan 0.000 0.555 295 P HA -0.107 nan 4.420 nan 0.000 0.216 295 P C 1.447 178.806 177.300 0.098 0.000 1.153 295 P CA 1.131 64.278 63.100 0.078 0.000 0.858 295 P CB 0.039 31.784 31.700 0.075 0.000 0.789 296 E N -0.658 119.626 120.200 0.140 0.000 2.110 296 E HA -0.124 4.246 4.350 0.033 0.000 0.193 296 E C 2.036 178.704 176.600 0.112 0.000 0.988 296 E CA 1.317 57.858 56.400 0.234 0.000 0.804 296 E CB -0.851 29.033 29.700 0.306 0.000 0.745 296 E HN 0.160 nan 8.360 nan 0.000 0.458 297 A N 1.652 124.505 122.820 0.055 0.000 1.858 297 A HA -0.164 4.175 4.320 0.033 0.000 0.216 297 A C 2.196 179.649 177.584 -0.219 0.000 1.190 297 A CA 1.164 53.068 52.037 -0.222 0.000 0.617 297 A CB -0.480 18.437 19.000 -0.139 0.000 0.827 297 A HN 0.121 nan 8.150 nan 0.000 0.443 298 I N 0.500 120.980 120.570 -0.150 0.000 2.163 298 I HA -0.240 3.950 4.170 0.033 0.000 0.243 298 I C 2.190 178.216 176.117 -0.151 0.000 1.085 298 I CA 2.262 63.469 61.300 -0.156 0.000 1.347 298 I CB -1.599 36.423 38.000 0.037 0.000 1.044 298 I HN 0.469 nan 8.210 nan 0.000 0.408 299 D N 0.408 120.801 120.400 -0.012 0.000 2.117 299 D HA -0.270 4.389 4.640 0.033 0.000 0.197 299 D C 2.168 178.457 176.300 -0.017 0.000 0.987 299 D CA 1.067 55.110 54.000 0.072 0.000 0.829 299 D CB -0.125 40.810 40.800 0.225 0.000 0.961 299 D HN 0.198 nan 8.370 nan 0.000 0.460 300 F N 0.564 120.242 119.950 -0.454 0.000 2.146 300 F HA -0.033 4.514 4.527 0.034 0.000 0.298 300 F C 1.859 177.328 175.800 -0.552 0.000 1.096 300 F CA 0.827 58.340 58.000 -0.811 0.000 1.275 300 F CB -0.827 37.390 39.000 -1.306 0.000 1.008 300 F HN 0.094 nan 8.300 nan 0.000 0.480 301 L N 0.944 121.761 121.223 -0.675 0.000 2.017 301 L HA -0.188 4.172 4.340 0.033 0.000 0.208 301 L C 2.020 178.437 176.870 -0.755 0.000 1.073 301 L CA 2.523 56.891 54.840 -0.787 0.000 0.745 301 L CB -1.402 40.180 42.059 -0.795 0.000 0.894 301 L HN 0.262 nan 8.230 nan 0.000 0.432 302 D N -0.727 119.308 120.400 -0.608 0.000 2.221 302 D HA -0.231 4.429 4.640 0.033 0.000 0.204 302 D C 1.855 178.102 176.300 -0.089 0.000 0.982 302 D CA 1.380 55.247 54.000 -0.221 0.000 0.857 302 D CB 0.014 40.857 40.800 0.071 0.000 0.934 302 D HN 0.390 nan 8.370 nan 0.000 0.475 303 K N -0.757 119.544 120.400 -0.164 0.000 2.487 303 K HA 0.123 4.462 4.320 0.033 0.000 0.192 303 K C 1.495 178.005 176.600 -0.150 0.000 1.027 303 K CA 0.113 56.353 56.287 -0.078 0.000 1.054 303 K CB 0.486 32.997 32.500 0.018 0.000 0.824 303 K HN 0.274 nan 8.250 nan 0.000 0.510 304 L N -0.038 120.992 121.223 -0.322 0.000 2.349 304 L HA 0.115 4.475 4.340 0.033 0.000 0.200 304 L C 0.821 177.547 176.870 -0.241 0.000 1.064 304 L CA 0.153 54.800 54.840 -0.321 0.000 0.821 304 L CB 0.137 41.862 42.059 -0.556 0.000 1.027 304 L HN 0.069 nan 8.230 nan 0.000 0.476 305 L N 2.637 123.660 121.223 -0.334 0.000 2.437 305 L HA 0.135 4.494 4.340 0.033 0.000 0.243 305 L C -0.206 176.691 176.870 0.045 0.000 1.346 305 L CA 0.018 54.646 54.840 -0.353 0.000 1.233 305 L CB -0.577 41.262 42.059 -0.366 0.000 1.436 305 L HN 0.155 nan 8.230 nan 0.000 0.416 306 R N 0.284 120.892 120.500 0.181 0.000 2.514 306 R HA 0.193 4.552 4.340 0.033 0.000 0.301 306 R C 0.337 176.767 176.300 0.217 0.000 0.962 306 R CA -0.722 55.490 56.100 0.186 0.000 0.882 306 R CB 1.414 31.793 30.300 0.131 0.000 1.143 306 R HN 0.151 nan 8.270 nan 0.000 0.452 307 Y N 0.632 120.980 120.300 0.079 0.000 2.053 307 Y HA -0.260 4.310 4.550 0.033 0.000 0.277 307 Y C 1.137 176.593 175.900 -0.739 0.000 1.159 307 Y CA 1.732 59.624 58.100 -0.346 0.000 1.125 307 Y CB -0.203 38.068 38.460 -0.314 0.000 0.969 307 Y HN 0.510 nan 8.280 nan 0.000 0.492 308 D N 0.207 120.473 120.400 -0.223 0.000 2.363 308 D HA -0.071 4.589 4.640 0.033 0.000 0.263 308 D C 1.315 177.603 176.300 -0.020 0.000 1.258 308 D CA 0.111 54.071 54.000 -0.066 0.000 0.907 308 D CB 0.086 41.002 40.800 0.193 0.000 1.107 308 D HN 0.426 nan 8.370 nan 0.000 0.495 309 H N 2.747 121.834 119.070 0.028 0.000 2.518 309 H HA -0.113 4.462 4.556 0.032 0.000 0.289 309 H C 0.775 176.163 175.328 0.101 0.000 1.051 309 H CA 0.901 56.984 56.048 0.058 0.000 1.280 309 H CB -0.017 29.763 29.762 0.030 0.000 1.380 309 H HN 0.570 nan 8.280 nan 0.000 0.566 310 Q N 0.515 120.074 119.800 -0.402 0.000 2.311 310 Q HA -0.030 4.329 4.340 0.033 0.000 0.203 310 Q C 1.672 177.659 176.000 -0.022 0.000 0.954 310 Q CA 0.774 56.476 55.803 -0.168 0.000 0.885 310 Q CB 0.299 28.961 28.738 -0.128 0.000 0.963 310 Q HN 0.691 nan 8.270 nan 0.000 0.471 311 E N 0.603 120.808 120.200 0.009 0.000 2.122 311 E HA -0.007 4.363 4.350 0.033 0.000 0.190 311 E C 0.079 176.711 176.600 0.053 0.000 0.977 311 E CA -0.055 56.372 56.400 0.046 0.000 0.820 311 E CB 0.221 29.963 29.700 0.071 0.000 0.770 311 E HN 0.203 nan 8.360 nan 0.000 0.462 312 R N 1.557 122.094 120.500 0.061 0.000 2.619 312 R HA 0.001 4.361 4.340 0.033 0.000 0.268 312 R C 0.260 176.590 176.300 0.050 0.000 0.990 312 R CA -0.003 56.133 56.100 0.059 0.000 1.092 312 R CB 0.217 30.571 30.300 0.089 0.000 0.935 312 R HN 0.096 nan 8.270 nan 0.000 0.415 313 L N 1.772 123.020 121.223 0.042 0.000 2.499 313 L HA -0.000 4.359 4.340 0.033 0.000 0.281 313 L C 1.235 178.143 176.870 0.063 0.000 1.234 313 L CA 0.295 55.174 54.840 0.065 0.000 0.839 313 L CB 0.125 42.248 42.059 0.106 0.000 1.104 313 L HN 0.769 nan 8.230 nan 0.000 0.500 314 T N -1.280 113.309 114.554 0.058 0.000 2.902 314 T HA 0.436 4.805 4.350 0.033 0.000 0.280 314 T C 1.024 175.770 174.700 0.076 0.000 0.992 314 T CA -0.286 61.846 62.100 0.052 0.000 1.015 314 T CB 1.690 70.554 68.868 -0.005 0.000 1.044 314 T HN 0.631 nan 8.240 nan 0.000 0.520 315 A N 0.907 123.795 122.820 0.114 0.000 1.908 315 A HA -0.030 4.309 4.320 0.033 0.000 0.218 315 A C 2.135 179.727 177.584 0.013 0.000 1.181 315 A CA 1.653 53.731 52.037 0.070 0.000 0.627 315 A CB -1.082 17.971 19.000 0.088 0.000 0.818 315 A HN 0.817 nan 8.150 nan 0.000 0.445 316 L N 0.107 121.351 121.223 0.034 0.000 2.017 316 L HA -0.172 4.188 4.340 0.033 0.000 0.208 316 L C 2.232 179.108 176.870 0.011 0.000 1.073 316 L CA 2.499 57.345 54.840 0.011 0.000 0.745 316 L CB -0.679 41.391 42.059 0.017 0.000 0.894 316 L HN 0.548 nan 8.230 nan 0.000 0.432 317 E N -0.649 119.570 120.200 0.032 0.000 2.072 317 E HA -0.180 4.190 4.350 0.033 0.000 0.191 317 E C 2.193 178.861 176.600 0.114 0.000 0.985 317 E CA 1.010 57.449 56.400 0.065 0.000 0.801 317 E CB -0.339 29.405 29.700 0.073 0.000 0.750 317 E HN 0.633 nan 8.360 nan 0.000 0.452 318 A N 1.368 124.268 122.820 0.132 0.000 1.883 318 A HA -0.214 4.125 4.320 0.033 0.000 0.217 318 A C 2.154 179.760 177.584 0.037 0.000 1.186 318 A CA 1.549 53.715 52.037 0.214 0.000 0.624 318 A CB -0.560 18.616 19.000 0.295 0.000 0.822 318 A HN 0.161 nan 8.150 nan 0.000 0.444 319 M N 0.099 119.639 119.600 -0.098 0.000 2.539 319 M HA -0.103 4.397 4.480 0.033 0.000 0.261 319 M C 1.754 178.120 176.300 0.111 0.000 1.069 319 M CA 1.639 56.843 55.300 -0.159 0.000 1.081 319 M CB -0.356 32.089 32.600 -0.257 0.000 1.412 319 M HN 0.700 nan 8.290 nan 0.000 0.482 320 T N -4.395 110.226 114.554 0.112 0.000 3.040 320 T HA 0.042 4.411 4.350 0.033 0.000 0.250 320 T C 0.666 175.446 174.700 0.134 0.000 1.058 320 T CA -0.334 61.835 62.100 0.115 0.000 0.988 320 T CB -0.278 68.629 68.868 0.065 0.000 0.993 320 T HN 0.305 nan 8.240 nan 0.000 0.519 321 H N 2.999 122.123 119.070 0.090 0.000 2.972 321 H HA 0.098 4.665 4.556 0.018 0.000 0.343 321 H C -1.825 173.520 175.328 0.028 0.000 1.054 321 H CA -1.162 54.913 56.048 0.045 0.000 1.412 321 H CB 1.371 31.104 29.762 -0.048 0.000 1.385 321 H HN -0.024 nan 8.280 nan 0.000 0.600 322 P HA -0.196 nan 4.420 nan 0.000 0.220 322 P C 1.105 178.434 177.300 0.049 0.000 1.144 322 P CA 1.145 64.207 63.100 -0.065 0.000 0.800 322 P CB -0.256 31.347 31.700 -0.162 0.000 0.772 323 Y N -0.513 119.827 120.300 0.067 0.000 2.207 323 Y HA -0.183 4.380 4.550 0.021 0.000 0.287 323 Y C 1.421 176.991 175.900 -0.550 0.000 1.156 323 Y CA 1.578 59.476 58.100 -0.336 0.000 1.182 323 Y CB -0.787 37.196 38.460 -0.795 0.000 0.979 323 Y HN -0.112 nan 8.280 nan 0.000 0.521 324 F N 0.549 120.392 119.950 -0.178 0.000 2.693 324 F HA 0.081 4.621 4.527 0.021 0.000 0.303 324 F C 2.050 177.670 175.800 -0.300 0.000 1.097 324 F CA 0.240 58.040 58.000 -0.332 0.000 1.330 324 F CB -0.536 38.297 39.000 -0.277 0.000 1.067 324 F HN 0.149 nan 8.300 nan 0.000 0.565 325 Q N 0.908 120.664 119.800 -0.073 0.000 2.112 325 Q HA -0.311 4.048 4.340 0.033 0.000 0.206 325 Q C 1.938 177.894 176.000 -0.073 0.000 0.987 325 Q CA 2.260 58.023 55.803 -0.065 0.000 0.858 325 Q CB -0.822 27.884 28.738 -0.053 0.000 0.905 325 Q HN 0.571 nan 8.270 nan 0.000 0.420 326 Q N 0.065 119.830 119.800 -0.059 0.000 2.119 326 Q HA -0.098 4.262 4.340 0.033 0.000 0.201 326 Q C 1.988 178.028 176.000 0.067 0.000 0.972 326 Q CA 1.563 57.376 55.803 0.017 0.000 0.847 326 Q CB 0.102 28.896 28.738 0.094 0.000 0.903 326 Q HN 0.397 nan 8.270 nan 0.000 0.433 327 V N 0.964 120.865 119.914 -0.021 0.000 2.358 327 V HA -0.256 3.884 4.120 0.033 0.000 0.246 327 V C 2.362 178.315 176.094 -0.234 0.000 1.047 327 V CA 1.998 64.219 62.300 -0.131 0.000 1.035 327 V CB -0.543 31.020 31.823 -0.434 0.000 0.658 327 V HN 0.353 nan 8.190 nan 0.000 0.452 328 R N 0.248 120.560 120.500 -0.313 0.000 2.066 328 R HA -0.095 4.265 4.340 0.033 0.000 0.232 328 R C 2.481 178.731 176.300 -0.084 0.000 1.131 328 R CA 1.479 57.448 56.100 -0.218 0.000 0.955 328 R CB -0.713 29.499 30.300 -0.147 0.000 0.851 328 R HN 0.512 nan 8.270 nan 0.000 0.432 329 A N 1.468 124.251 122.820 -0.063 0.000 1.940 329 A HA -0.156 4.184 4.320 0.033 0.000 0.219 329 A C 2.384 179.952 177.584 -0.027 0.000 1.176 329 A CA 1.784 53.799 52.037 -0.037 0.000 0.631 329 A CB -0.588 18.390 19.000 -0.037 0.000 0.814 329 A HN 0.423 nan 8.150 nan 0.000 0.446 330 A N -0.453 122.357 122.820 -0.017 0.000 1.858 330 A HA -0.203 4.136 4.320 0.033 0.000 0.216 330 A C 2.002 179.588 177.584 0.004 0.000 1.190 330 A CA 1.820 53.856 52.037 -0.001 0.000 0.617 330 A CB -0.653 18.380 19.000 0.055 0.000 0.827 330 A HN 0.627 nan 8.150 nan 0.000 0.443 331 E N 0.323 120.528 120.200 0.009 0.000 2.130 331 E HA -0.179 4.190 4.350 0.033 0.000 0.196 331 E C 0.080 176.690 176.600 0.016 0.000 0.998 331 E CA 1.012 57.428 56.400 0.027 0.000 0.806 331 E CB -0.152 29.574 29.700 0.043 0.000 0.738 331 E HN 0.529 nan 8.360 nan 0.000 0.459 332 N N 0.965 119.667 118.700 0.003 0.000 3.210 332 N HA 0.019 4.778 4.740 0.033 0.000 0.314 332 N C -0.863 174.644 175.510 -0.005 0.000 1.291 332 N CA 0.177 53.227 53.050 0.001 0.000 1.202 332 N CB 0.829 39.313 38.487 -0.004 0.000 1.475 332 N HN -0.053 nan 8.380 nan 0.000 0.554 333 S N 0.000 115.698 115.700 -0.003 0.000 2.498 333 S HA 0.000 4.490 4.470 0.033 0.000 0.327 333 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 333 S CB 0.000 63.190 63.200 -0.016 0.000 0.593 333 S HN 0.000 nan 8.310 nan 0.000 0.517