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 2ohc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEQGIcGSHV FFIEDGKSKN YIIGKYKIGY LSGDNLILDP YEcLYLYFKG DATA SEQUENCE RISFQNSDSF RDLFDTVTFD RYVAYEILKN KGYRVKEDSG LIYFRKGTEK DATA SEQUENCE PLSLRVMREY DRIQFSDLVE NPVDYYFTVD EEGDPTVYSS QEIFPGGRNL DATA SEQUENCE VSPVSAPVVR MGGRSFGAGD LEWWIGTAFH GFRLLTENEA NYISGNHSAS DATA SEQUENCE QVDMVYSDLV GRGCIVKTGF KYGANFRVYL GRDSQHAEYL VSVMPEEERW DATA SEQUENCE YSISRGVRVA SSVRKTMIYA SIYKNEVRYV ALKRVKDII VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.330 176.300 0.049 0.000 1.140 1 M CA 0.000 55.277 55.300 -0.039 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 2 E N 1.434 121.686 120.200 0.087 0.000 2.345 2 E HA 0.419 4.769 4.350 -0.000 0.000 0.259 2 E C -0.864 175.815 176.600 0.130 0.000 1.117 2 E CA -0.483 55.971 56.400 0.090 0.000 0.913 2 E CB 1.180 30.920 29.700 0.066 0.000 1.057 2 E HN 0.547 nan 8.360 nan 0.000 0.432 3 Q N -0.656 119.139 119.800 -0.007 0.000 2.857 3 Q HA 0.787 5.127 4.340 -0.000 0.000 0.319 3 Q C -0.527 175.101 176.000 -0.620 0.000 0.963 3 Q CA -1.210 54.408 55.803 -0.310 0.000 0.770 3 Q CB 2.089 30.650 28.738 -0.295 0.000 1.492 3 Q HN 0.582 nan 8.270 nan 0.000 0.493 4 G N -0.359 107.668 108.800 -1.287 0.000 2.561 4 G HA2 0.632 4.592 3.960 -0.000 0.000 0.310 4 G HA3 0.632 4.592 3.960 -0.000 0.000 0.310 4 G C -1.753 172.603 174.900 -0.907 0.000 1.292 4 G CA -0.848 43.576 45.100 -1.125 0.000 0.811 4 G HN 0.549 nan 8.290 nan 0.000 0.482 5 I N -0.664 119.782 120.570 -0.207 0.000 2.692 5 I HA 0.367 4.537 4.170 -0.000 0.000 0.293 5 I C -1.071 175.208 176.117 0.271 0.000 1.200 5 I CA -0.629 60.704 61.300 0.056 0.000 1.036 5 I CB 2.643 40.619 38.000 -0.040 0.000 1.258 5 I HN 0.488 nan 8.210 nan 0.000 0.421 6 c N 5.075 123.871 118.600 0.327 0.000 2.291 6 c HA 0.698 5.268 4.570 -0.000 0.000 0.322 6 c C 1.321 175.531 174.090 0.199 0.000 1.205 6 c CA 0.273 56.761 56.329 0.264 0.000 1.495 6 c CB -0.293 42.392 42.510 0.291 0.000 2.127 6 c HN 1.175 nan 8.230 nan 0.000 0.452 7 G N 4.012 112.886 108.800 0.123 0.000 4.430 7 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.332 7 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.332 7 G C 0.749 175.642 174.900 -0.012 0.000 1.338 7 G CA 1.143 46.282 45.100 0.065 0.000 1.024 7 G HN 1.540 nan 8.290 nan 0.000 0.750 8 S N -0.132 115.491 115.700 -0.130 0.000 3.082 8 S HA 0.423 4.893 4.470 -0.000 0.000 0.253 8 S C -0.067 174.319 174.600 -0.357 0.000 0.961 8 S CA -0.070 57.989 58.200 -0.234 0.000 1.129 8 S CB 0.193 63.232 63.200 -0.269 0.000 1.083 8 S HN 0.899 nan 8.310 nan 0.000 0.605 9 H N 0.906 119.995 119.070 0.032 0.000 2.459 9 H HA 0.534 5.090 4.556 -0.000 0.000 0.332 9 H C -0.682 174.713 175.328 0.111 0.000 1.094 9 H CA -0.514 55.569 56.048 0.058 0.000 1.224 9 H CB 1.934 31.716 29.762 0.034 0.000 1.449 9 H HN 0.087 nan 8.280 nan 0.000 0.484 10 V N 5.470 125.463 119.914 0.132 0.000 2.465 10 V HA 0.178 4.298 4.120 -0.000 0.000 0.279 10 V C -0.180 175.861 176.094 -0.087 0.000 1.045 10 V CA -0.392 61.841 62.300 -0.112 0.000 0.938 10 V CB 0.197 31.857 31.823 -0.272 0.000 0.986 10 V HN 0.579 nan 8.190 nan 0.000 0.467 11 F N 3.429 123.176 119.950 -0.339 0.000 2.576 11 F HA 0.856 5.383 4.527 -0.000 0.000 0.313 11 F C -1.421 174.046 175.800 -0.557 0.000 1.078 11 F CA -1.673 56.056 58.000 -0.451 0.000 0.921 11 F CB 1.294 40.040 39.000 -0.424 0.000 1.232 11 F HN 0.236 nan 8.300 nan 0.000 0.459 12 F N 2.966 122.942 119.950 0.044 0.000 2.480 12 F HA 0.599 5.126 4.527 -0.000 0.000 0.329 12 F C 0.094 175.953 175.800 0.098 0.000 1.091 12 F CA -1.335 56.661 58.000 -0.006 0.000 0.972 12 F CB 1.723 40.706 39.000 -0.029 0.000 1.150 12 F HN 0.389 nan 8.300 nan 0.000 0.467 13 I N 2.371 123.109 120.570 0.280 0.000 2.416 13 I HA 0.152 4.322 4.170 -0.000 0.000 0.288 13 I C 0.279 176.459 176.117 0.106 0.000 1.051 13 I CA -0.353 61.062 61.300 0.192 0.000 1.375 13 I CB 0.821 38.930 38.000 0.182 0.000 1.407 13 I HN 0.541 nan 8.210 nan 0.000 0.516 14 E N 4.280 124.512 120.200 0.053 0.000 2.369 14 E HA 0.053 4.403 4.350 -0.000 0.000 0.255 14 E C -0.038 176.551 176.600 -0.019 0.000 1.172 14 E CA 0.135 56.539 56.400 0.007 0.000 0.932 14 E CB 0.394 30.081 29.700 -0.023 0.000 1.040 14 E HN 0.498 nan 8.360 nan 0.000 0.454 15 D N 0.719 121.097 120.400 -0.037 0.000 2.792 15 D HA -0.205 4.435 4.640 -0.000 0.000 0.231 15 D C 0.390 176.646 176.300 -0.072 0.000 1.160 15 D CA 1.369 55.335 54.000 -0.056 0.000 0.697 15 D CB -1.685 39.077 40.800 -0.063 0.000 1.070 15 D HN 0.778 nan 8.370 nan 0.000 0.426 16 G N -0.613 108.156 108.800 -0.053 0.000 2.341 16 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.292 16 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.292 16 G C 0.307 175.160 174.900 -0.078 0.000 1.021 16 G CA 0.622 45.690 45.100 -0.053 0.000 0.905 16 G HN 0.328 nan 8.290 nan 0.000 0.508 17 K N 0.331 120.681 120.400 -0.083 0.000 2.098 17 K HA 0.571 4.891 4.320 -0.000 0.000 0.257 17 K C 0.981 177.581 176.600 0.001 0.000 0.999 17 K CA 0.107 56.312 56.287 -0.137 0.000 0.924 17 K CB 1.326 33.729 32.500 -0.161 0.000 1.028 17 K HN 0.569 nan 8.250 nan 0.000 0.466 18 S N 0.210 115.944 115.700 0.057 0.000 2.646 18 S HA 0.269 4.739 4.470 -0.000 0.000 0.276 18 S C 0.870 175.584 174.600 0.191 0.000 1.222 18 S CA -0.619 57.654 58.200 0.122 0.000 1.014 18 S CB 1.440 64.721 63.200 0.134 0.000 0.991 18 S HN 0.442 nan 8.310 nan 0.000 0.533 19 K N 1.069 121.562 120.400 0.154 0.000 2.097 19 K HA -0.080 4.240 4.320 -0.000 0.000 0.205 19 K C 1.467 178.174 176.600 0.179 0.000 1.050 19 K CA 1.437 57.824 56.287 0.167 0.000 0.938 19 K CB -0.406 32.167 32.500 0.120 0.000 0.718 19 K HN 0.530 nan 8.250 nan 0.000 0.442 20 N N 0.218 119.012 118.700 0.158 0.000 2.381 20 N HA -0.144 4.596 4.740 -0.000 0.000 0.182 20 N C 1.391 176.993 175.510 0.154 0.000 1.025 20 N CA 0.718 53.849 53.050 0.136 0.000 0.888 20 N CB -0.121 38.430 38.487 0.107 0.000 0.965 20 N HN 0.226 nan 8.380 nan 0.000 0.438 21 Y N 0.411 120.764 120.300 0.089 0.000 2.163 21 Y HA -0.089 4.461 4.550 -0.000 0.000 0.288 21 Y C 1.893 177.875 175.900 0.136 0.000 1.136 21 Y CA 1.119 59.272 58.100 0.089 0.000 1.147 21 Y CB -0.237 38.273 38.460 0.084 0.000 0.987 21 Y HN -0.058 nan 8.280 nan 0.000 0.509 22 I N 0.516 121.322 120.570 0.393 0.000 2.127 22 I HA -0.343 3.827 4.170 -0.000 0.000 0.241 22 I C 2.318 178.614 176.117 0.298 0.000 1.075 22 I CA 1.508 63.059 61.300 0.418 0.000 1.334 22 I CB -0.694 37.501 38.000 0.325 0.000 1.040 22 I HN 0.275 nan 8.210 nan 0.000 0.405 23 I N -0.249 120.441 120.570 0.200 0.000 2.208 23 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 23 I C 2.530 178.693 176.117 0.078 0.000 1.097 23 I CA 1.557 62.948 61.300 0.151 0.000 1.363 23 I CB -1.221 36.857 38.000 0.130 0.000 1.051 23 I HN 0.332 nan 8.210 nan 0.000 0.413 24 G N 0.859 109.661 108.800 0.003 0.000 2.414 24 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.215 24 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.215 24 G C 1.745 176.546 174.900 -0.165 0.000 1.188 24 G CA 0.770 45.816 45.100 -0.090 0.000 0.783 24 G HN 0.300 nan 8.290 nan 0.000 0.537 25 K N -0.700 119.527 120.400 -0.289 0.000 2.007 25 K HA -0.002 4.318 4.320 -0.000 0.000 0.206 25 K C 2.061 178.434 176.600 -0.377 0.000 1.047 25 K CA 0.920 56.942 56.287 -0.442 0.000 0.937 25 K CB -0.200 31.863 32.500 -0.728 0.000 0.718 25 K HN 0.421 nan 8.250 nan 0.000 0.438 26 Y N 0.356 120.680 120.300 0.040 0.000 2.482 26 Y HA 0.176 4.726 4.550 -0.000 0.000 0.270 26 Y C -0.019 175.933 175.900 0.087 0.000 1.152 26 Y CA -0.127 58.044 58.100 0.118 0.000 1.292 26 Y CB 0.460 39.054 38.460 0.223 0.000 1.070 26 Y HN -0.030 nan 8.280 nan 0.000 0.528 27 K N 0.793 121.290 120.400 0.161 0.000 3.096 27 K HA -0.163 4.157 4.320 -0.000 0.000 0.266 27 K C -0.743 175.950 176.600 0.154 0.000 1.043 27 K CA 0.775 57.132 56.287 0.117 0.000 0.758 27 K CB -1.704 30.834 32.500 0.064 0.000 1.260 27 K HN 0.505 nan 8.250 nan 0.000 0.481 28 I N -4.058 116.632 120.570 0.200 0.000 2.994 28 I HA 0.822 4.992 4.170 -0.000 0.000 0.306 28 I C 0.402 176.637 176.117 0.196 0.000 1.195 28 I CA 0.204 61.626 61.300 0.202 0.000 1.001 28 I CB 1.725 39.864 38.000 0.233 0.000 1.244 28 I HN 0.413 nan 8.210 nan 0.000 0.437 29 G N 3.362 112.286 108.800 0.207 0.000 2.733 29 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.686 29 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.686 29 G C -1.473 173.571 174.900 0.241 0.000 1.373 29 G CA -0.110 45.100 45.100 0.184 0.000 0.838 29 G HN 1.910 nan 8.290 nan 0.000 0.588 30 Y N -1.660 118.707 120.300 0.111 0.000 2.553 30 Y HA 0.806 5.356 4.550 -0.000 0.000 0.347 30 Y C -0.007 175.947 175.900 0.089 0.000 1.019 30 Y CA -1.928 56.226 58.100 0.089 0.000 1.032 30 Y CB 1.138 39.640 38.460 0.070 0.000 1.284 30 Y HN 0.631 nan 8.280 nan 0.000 0.466 31 L N 2.676 124.001 121.223 0.170 0.000 2.417 31 L HA 0.501 4.841 4.340 -0.000 0.000 0.268 31 L C 0.219 177.163 176.870 0.123 0.000 1.158 31 L CA -0.304 54.585 54.840 0.082 0.000 0.819 31 L CB 1.436 43.552 42.059 0.095 0.000 1.112 31 L HN 0.835 nan 8.230 nan 0.000 0.458 32 S N 1.465 117.187 115.700 0.037 0.000 2.446 32 S HA 0.459 4.929 4.470 -0.000 0.000 0.230 32 S C 0.074 174.689 174.600 0.025 0.000 1.051 32 S CA -0.000 58.241 58.200 0.068 0.000 1.113 32 S CB 0.637 63.881 63.200 0.074 0.000 1.184 32 S HN 1.046 nan 8.310 nan 0.000 0.435 33 G N 4.073 112.894 108.800 0.035 0.000 2.371 33 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.299 33 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.299 33 G C 0.343 175.244 174.900 0.003 0.000 1.014 33 G CA 0.981 46.093 45.100 0.019 0.000 1.097 33 G HN 1.249 nan 8.290 nan 0.000 0.512 34 D N -2.014 118.389 120.400 0.006 0.000 2.946 34 D HA -0.167 4.473 4.640 -0.000 0.000 0.202 34 D C 0.391 176.673 176.300 -0.030 0.000 1.068 34 D CA 1.910 55.909 54.000 -0.002 0.000 1.011 34 D CB -0.938 39.861 40.800 -0.001 0.000 1.105 34 D HN 0.631 nan 8.370 nan 0.000 0.425 35 N N 0.367 119.036 118.700 -0.051 0.000 2.400 35 N HA 0.419 5.159 4.740 -0.000 0.000 0.288 35 N C -0.665 174.785 175.510 -0.101 0.000 1.024 35 N CA -0.528 52.456 53.050 -0.109 0.000 0.894 35 N CB 1.486 39.899 38.487 -0.124 0.000 1.173 35 N HN 0.167 nan 8.380 nan 0.000 0.487 36 L N 3.670 124.836 121.223 -0.095 0.000 2.290 36 L HA 0.477 4.817 4.340 -0.000 0.000 0.284 36 L C -0.547 176.335 176.870 0.020 0.000 1.078 36 L CA -0.035 54.810 54.840 0.009 0.000 0.815 36 L CB 0.178 42.348 42.059 0.186 0.000 1.162 36 L HN 0.429 nan 8.230 nan 0.000 0.435 37 I N 6.642 127.101 120.570 -0.186 0.000 2.336 37 I HA 0.366 4.536 4.170 -0.000 0.000 0.292 37 I C -0.605 175.447 176.117 -0.108 0.000 0.991 37 I CA -0.424 60.743 61.300 -0.221 0.000 1.227 37 I CB 1.063 38.698 38.000 -0.609 0.000 1.366 37 I HN 0.501 nan 8.210 nan 0.000 0.466 38 L N 5.107 126.383 121.223 0.087 0.000 2.370 38 L HA 0.461 4.801 4.340 -0.000 0.000 0.266 38 L C -0.727 176.215 176.870 0.120 0.000 1.002 38 L CA -1.062 53.835 54.840 0.095 0.000 0.818 38 L CB 2.133 44.204 42.059 0.020 0.000 1.325 38 L HN 0.567 nan 8.230 nan 0.000 0.418 39 D N 0.889 121.368 120.400 0.132 0.000 2.383 39 D HA 0.276 4.916 4.640 -0.000 0.000 0.248 39 D C -2.178 174.190 176.300 0.114 0.000 1.170 39 D CA -1.889 52.195 54.000 0.139 0.000 0.977 39 D CB 0.506 41.402 40.800 0.159 0.000 1.120 39 D HN 0.098 nan 8.370 nan 0.000 0.481 40 P HA -0.210 nan 4.420 nan 0.000 0.215 40 P C 1.045 178.322 177.300 -0.037 0.000 1.163 40 P CA 1.680 64.774 63.100 -0.010 0.000 0.894 40 P CB -0.196 31.442 31.700 -0.103 0.000 0.791 41 Y N 0.265 120.492 120.300 -0.122 0.000 2.053 41 Y HA -0.253 4.297 4.550 -0.000 0.000 0.277 41 Y C 2.485 178.314 175.900 -0.119 0.000 1.159 41 Y CA 1.609 59.531 58.100 -0.296 0.000 1.125 41 Y CB -1.247 36.569 38.460 -1.073 0.000 0.969 41 Y HN 0.084 nan 8.280 nan 0.000 0.492 42 E N -1.113 119.128 120.200 0.069 0.000 2.085 42 E HA -0.262 4.088 4.350 -0.000 0.000 0.194 42 E C 2.340 179.056 176.600 0.193 0.000 0.994 42 E CA 1.334 57.873 56.400 0.233 0.000 0.801 42 E CB -0.600 29.203 29.700 0.172 0.000 0.743 42 E HN 0.449 nan 8.360 nan 0.000 0.453 43 c N 0.905 119.553 118.600 0.080 0.000 2.418 43 c HA -0.156 4.414 4.570 -0.000 0.000 0.280 43 c C 2.491 176.635 174.090 0.090 0.000 1.223 43 c CA 0.596 56.923 56.329 -0.003 0.000 1.736 43 c CB -0.920 41.627 42.510 0.061 0.000 2.056 43 c HN 0.409 nan 8.230 nan 0.000 0.459 44 L N -0.030 121.268 121.223 0.126 0.000 2.043 44 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 44 L C 2.241 179.253 176.870 0.236 0.000 1.075 44 L CA 2.100 56.970 54.840 0.050 0.000 0.752 44 L CB -2.070 39.962 42.059 -0.045 0.000 0.891 44 L HN 0.527 nan 8.230 nan 0.000 0.432 45 Y N 0.487 121.038 120.300 0.420 0.000 2.097 45 Y HA -0.260 4.290 4.550 -0.000 0.000 0.282 45 Y C 2.621 178.654 175.900 0.221 0.000 1.152 45 Y CA 1.622 60.052 58.100 0.550 0.000 1.136 45 Y CB -0.310 38.507 38.460 0.595 0.000 0.975 45 Y HN 0.028 nan 8.280 nan 0.000 0.498 46 L N -1.352 119.879 121.223 0.013 0.000 2.093 46 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 46 L C 2.345 179.067 176.870 -0.247 0.000 1.085 46 L CA 1.635 56.308 54.840 -0.278 0.000 0.755 46 L CB -0.851 41.019 42.059 -0.315 0.000 0.904 46 L HN 0.344 nan 8.230 nan 0.000 0.435 47 Y N 0.413 120.516 120.300 -0.328 0.000 2.097 47 Y HA -0.290 4.260 4.550 -0.000 0.000 0.282 47 Y C 2.252 177.930 175.900 -0.370 0.000 1.152 47 Y CA 1.545 59.398 58.100 -0.411 0.000 1.136 47 Y CB -0.483 37.721 38.460 -0.427 0.000 0.975 47 Y HN -0.024 nan 8.280 nan 0.000 0.498 48 F N 0.825 120.647 119.950 -0.214 0.000 2.373 48 F HA -0.143 4.384 4.527 -0.000 0.000 0.300 48 F C 1.915 177.531 175.800 -0.307 0.000 1.080 48 F CA 1.202 59.025 58.000 -0.295 0.000 1.417 48 F CB -0.369 38.590 39.000 -0.068 0.000 1.070 48 F HN 0.035 nan 8.300 nan 0.000 0.546 49 K N -0.248 120.052 120.400 -0.168 0.000 2.444 49 K HA 0.224 4.544 4.320 -0.000 0.000 0.193 49 K C 1.658 178.152 176.600 -0.177 0.000 1.024 49 K CA 0.769 56.950 56.287 -0.176 0.000 1.077 49 K CB -0.558 31.784 32.500 -0.263 0.000 0.833 49 K HN 0.261 nan 8.250 nan 0.000 0.517 50 G N 2.329 110.960 108.800 -0.282 0.000 2.168 50 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.257 50 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.257 50 G C 0.838 175.623 174.900 -0.193 0.000 0.997 50 G CA 0.442 45.375 45.100 -0.279 0.000 0.708 50 G HN 0.191 nan 8.290 nan 0.000 0.520 51 R N -0.392 119.994 120.500 -0.192 0.000 2.246 51 R HA 0.338 4.678 4.340 -0.000 0.000 0.199 51 R C 1.614 177.847 176.300 -0.112 0.000 0.984 51 R CA 1.264 57.291 56.100 -0.122 0.000 1.015 51 R CB -0.306 29.915 30.300 -0.132 0.000 0.930 51 R HN 0.880 nan 8.270 nan 0.000 0.475 52 I N -2.410 118.053 120.570 -0.179 0.000 3.042 52 I HA 0.588 4.758 4.170 -0.000 0.000 0.310 52 I C -0.665 175.333 176.117 -0.197 0.000 1.117 52 I CA -1.101 60.102 61.300 -0.162 0.000 1.003 52 I CB 2.664 40.465 38.000 -0.332 0.000 1.228 52 I HN -0.103 nan 8.210 nan 0.000 0.443 53 S N 1.991 117.592 115.700 -0.165 0.000 2.569 53 S HA 0.721 5.191 4.470 -0.000 0.000 0.280 53 S C -1.163 173.296 174.600 -0.234 0.000 1.111 53 S CA -0.637 57.489 58.200 -0.124 0.000 0.887 53 S CB 1.482 64.717 63.200 0.059 0.000 1.095 53 S HN 0.495 nan 8.310 nan 0.000 0.476 54 F N 1.590 121.614 119.950 0.124 0.000 2.404 54 F HA 0.504 5.031 4.527 -0.000 0.000 0.339 54 F C 1.868 177.728 175.800 0.100 0.000 1.105 54 F CA -0.776 57.264 58.000 0.067 0.000 1.087 54 F CB 1.604 40.590 39.000 -0.023 0.000 1.143 54 F HN 0.875 nan 8.300 nan 0.000 0.491 55 Q N 1.610 121.552 119.800 0.236 0.000 2.020 55 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 55 Q C 0.567 176.686 176.000 0.199 0.000 0.982 55 Q CA 1.236 57.180 55.803 0.235 0.000 0.838 55 Q CB -0.030 28.784 28.738 0.126 0.000 0.899 55 Q HN 0.559 nan 8.270 nan 0.000 0.423 56 N N 0.111 118.918 118.700 0.178 0.000 2.444 56 N HA -0.014 4.726 4.740 -0.000 0.000 0.271 56 N C 0.485 176.059 175.510 0.106 0.000 1.069 56 N CA 0.536 53.660 53.050 0.123 0.000 0.965 56 N CB 1.507 40.057 38.487 0.105 0.000 1.092 56 N HN 0.322 nan 8.380 nan 0.000 0.476 57 S N 2.170 117.920 115.700 0.083 0.000 2.419 57 S HA -0.100 4.370 4.470 -0.000 0.000 0.233 57 S C 0.656 175.262 174.600 0.010 0.000 1.016 57 S CA 0.890 59.132 58.200 0.069 0.000 0.974 57 S CB 0.106 63.344 63.200 0.064 0.000 0.786 57 S HN 0.570 nan 8.310 nan 0.000 0.492 58 D N 1.014 121.400 120.400 -0.024 0.000 2.339 58 D HA 0.242 4.882 4.640 -0.000 0.000 0.217 58 D C 1.308 177.484 176.300 -0.206 0.000 1.050 58 D CA 0.199 54.150 54.000 -0.083 0.000 0.856 58 D CB 0.195 40.967 40.800 -0.047 0.000 0.922 58 D HN 0.408 nan 8.370 nan 0.000 0.518 59 S N 0.474 115.995 115.700 -0.299 0.000 2.387 59 S HA -0.096 4.374 4.470 -0.000 0.000 0.226 59 S C 1.526 175.532 174.600 -0.990 0.000 1.026 59 S CA 0.161 57.931 58.200 -0.716 0.000 0.972 59 S CB -0.096 62.670 63.200 -0.724 0.000 0.814 59 S HN 0.303 nan 8.310 nan 0.000 0.477 60 F N 3.157 122.506 119.950 -1.002 0.000 2.026 60 F HA -0.087 4.440 4.527 -0.000 0.000 0.296 60 F C 2.189 177.640 175.800 -0.582 0.000 1.133 60 F CA 1.493 58.908 58.000 -0.975 0.000 1.188 60 F CB -0.681 37.828 39.000 -0.819 0.000 0.968 60 F HN -0.010 nan 8.300 nan 0.000 0.476 61 R N 0.252 120.247 120.500 -0.842 0.000 2.120 61 R HA -0.160 4.180 4.340 -0.000 0.000 0.234 61 R C 1.920 177.958 176.300 -0.437 0.000 1.123 61 R CA 1.472 57.129 56.100 -0.740 0.000 0.975 61 R CB -0.674 29.373 30.300 -0.422 0.000 0.866 61 R HN 0.393 nan 8.270 nan 0.000 0.446 62 D N 0.636 120.801 120.400 -0.392 0.000 2.117 62 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 62 D C 1.938 178.066 176.300 -0.287 0.000 0.987 62 D CA 0.856 54.688 54.000 -0.279 0.000 0.829 62 D CB -0.066 40.597 40.800 -0.228 0.000 0.961 62 D HN 0.048 nan 8.370 nan 0.000 0.460 63 L N 0.067 121.035 121.223 -0.425 0.000 2.017 63 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 63 L C 2.329 179.088 176.870 -0.184 0.000 1.073 63 L CA 1.192 55.844 54.840 -0.314 0.000 0.745 63 L CB -1.147 40.681 42.059 -0.384 0.000 0.894 63 L HN 0.001 nan 8.230 nan 0.000 0.432 64 F N 1.228 120.924 119.950 -0.424 0.000 2.171 64 F HA -0.212 4.315 4.527 -0.000 0.000 0.300 64 F C 2.222 177.899 175.800 -0.204 0.000 1.090 64 F CA 1.430 59.240 58.000 -0.316 0.000 1.293 64 F CB -0.285 38.441 39.000 -0.458 0.000 1.013 64 F HN 0.197 nan 8.300 nan 0.000 0.486 65 D N -1.140 119.178 120.400 -0.138 0.000 2.178 65 D HA -0.140 4.500 4.640 -0.000 0.000 0.201 65 D C 2.393 178.610 176.300 -0.139 0.000 0.980 65 D CA 1.923 55.840 54.000 -0.139 0.000 0.842 65 D CB -0.363 40.370 40.800 -0.113 0.000 0.948 65 D HN 0.417 nan 8.370 nan 0.000 0.472 66 T N -2.077 112.393 114.554 -0.140 0.000 2.837 66 T HA 0.022 4.372 4.350 -0.000 0.000 0.248 66 T C 1.170 175.790 174.700 -0.134 0.000 1.033 66 T CA -0.098 61.937 62.100 -0.108 0.000 1.150 66 T CB -0.659 68.160 68.868 -0.081 0.000 0.865 66 T HN -0.070 nan 8.240 nan 0.000 0.425 67 V N 2.809 122.601 119.914 -0.203 0.000 2.557 67 V HA 0.239 4.359 4.120 -0.000 0.000 0.301 67 V C 0.484 176.392 176.094 -0.310 0.000 1.026 67 V CA 0.535 62.647 62.300 -0.313 0.000 1.137 67 V CB 0.582 32.131 31.823 -0.456 0.000 0.917 67 V HN 0.698 nan 8.190 nan 0.000 0.484 68 T N 6.564 120.971 114.554 -0.245 0.000 2.928 68 T HA 0.240 4.590 4.350 -0.000 0.000 0.284 68 T C 0.518 175.053 174.700 -0.276 0.000 1.008 68 T CA -0.105 61.855 62.100 -0.233 0.000 1.057 68 T CB 1.012 69.845 68.868 -0.058 0.000 1.018 68 T HN 0.605 nan 8.240 nan 0.000 0.493 69 F N 2.527 122.179 119.950 -0.496 0.000 2.065 69 F HA -0.203 4.324 4.527 -0.000 0.000 0.298 69 F C 1.768 177.600 175.800 0.053 0.000 1.112 69 F CA 2.248 60.089 58.000 -0.265 0.000 1.212 69 F CB -0.324 38.617 39.000 -0.098 0.000 0.975 69 F HN 0.710 nan 8.300 nan 0.000 0.476 70 D N -0.198 120.285 120.400 0.139 0.000 2.106 70 D HA -0.206 4.434 4.640 -0.000 0.000 0.191 70 D C 2.286 178.627 176.300 0.068 0.000 0.997 70 D CA 2.092 56.168 54.000 0.126 0.000 0.834 70 D CB -0.223 40.694 40.800 0.197 0.000 0.956 70 D HN 0.345 nan 8.370 nan 0.000 0.448 71 R N -0.866 119.667 120.500 0.054 0.000 2.090 71 R HA -0.093 4.247 4.340 -0.000 0.000 0.228 71 R C 2.185 178.546 176.300 0.101 0.000 1.110 71 R CA 0.718 56.870 56.100 0.088 0.000 0.973 71 R CB -0.427 29.976 30.300 0.171 0.000 0.869 71 R HN 0.298 nan 8.270 nan 0.000 0.440 72 Y N 1.755 122.036 120.300 -0.033 0.000 2.128 72 Y HA -0.236 4.314 4.550 -0.000 0.000 0.284 72 Y C 2.103 178.041 175.900 0.063 0.000 1.154 72 Y CA 1.290 59.430 58.100 0.066 0.000 1.149 72 Y CB -0.409 38.108 38.460 0.095 0.000 0.976 72 Y HN -0.255 nan 8.280 nan 0.000 0.505 73 V N 0.720 120.400 119.914 -0.389 0.000 2.332 73 V HA -0.363 3.757 4.120 -0.000 0.000 0.248 73 V C 2.739 178.531 176.094 -0.503 0.000 1.055 73 V CA 1.920 63.950 62.300 -0.450 0.000 1.038 73 V CB -1.729 29.862 31.823 -0.387 0.000 0.651 73 V HN 0.587 nan 8.190 nan 0.000 0.450 74 A N -1.112 121.309 122.820 -0.665 0.000 1.940 74 A HA -0.296 4.024 4.320 -0.000 0.000 0.219 74 A C 2.147 179.336 177.584 -0.658 0.000 1.176 74 A CA 2.321 53.671 52.037 -1.144 0.000 0.631 74 A CB -0.737 17.524 19.000 -1.232 0.000 0.814 74 A HN 0.680 nan 8.150 nan 0.000 0.446 75 Y N 0.037 120.024 120.300 -0.523 0.000 2.130 75 Y HA -0.155 4.395 4.550 -0.000 0.000 0.287 75 Y C 2.442 178.085 175.900 -0.429 0.000 1.124 75 Y CA 2.169 60.026 58.100 -0.405 0.000 1.118 75 Y CB -0.344 38.039 38.460 -0.129 0.000 0.994 75 Y HN 0.476 nan 8.280 nan 0.000 0.497 76 E N 0.071 120.014 120.200 -0.429 0.000 2.065 76 E HA -0.286 4.064 4.350 -0.000 0.000 0.201 76 E C 2.005 178.470 176.600 -0.224 0.000 1.016 76 E CA 2.094 58.341 56.400 -0.256 0.000 0.818 76 E CB -0.288 29.248 29.700 -0.273 0.000 0.749 76 E HN 0.477 nan 8.360 nan 0.000 0.453 77 I N 1.212 121.614 120.570 -0.281 0.000 2.118 77 I HA -0.330 3.840 4.170 -0.000 0.000 0.241 77 I C 2.425 178.397 176.117 -0.242 0.000 1.070 77 I CA 1.323 62.493 61.300 -0.218 0.000 1.327 77 I CB -0.734 37.119 38.000 -0.244 0.000 1.034 77 I HN 0.247 nan 8.210 nan 0.000 0.405 78 L N -0.322 120.659 121.223 -0.402 0.000 2.013 78 L HA -0.263 4.077 4.340 -0.000 0.000 0.212 78 L C 2.640 179.393 176.870 -0.196 0.000 1.073 78 L CA 1.373 55.993 54.840 -0.367 0.000 0.753 78 L CB -0.835 40.851 42.059 -0.621 0.000 0.890 78 L HN 0.215 nan 8.230 nan 0.000 0.432 79 K N 0.173 120.321 120.400 -0.420 0.000 1.991 79 K HA -0.129 4.191 4.320 -0.000 0.000 0.212 79 K C 1.595 178.137 176.600 -0.097 0.000 1.049 79 K CA 1.213 57.274 56.287 -0.378 0.000 0.932 79 K CB -0.848 31.141 32.500 -0.851 0.000 0.717 79 K HN 0.292 nan 8.250 nan 0.000 0.441 80 N N 1.319 120.014 118.700 -0.007 0.000 2.680 80 N HA -0.089 4.651 4.740 -0.000 0.000 0.197 80 N C 1.087 176.601 175.510 0.006 0.000 1.288 80 N CA 0.644 53.734 53.050 0.067 0.000 0.924 80 N CB 0.191 38.732 38.487 0.090 0.000 1.025 80 N HN 0.150 nan 8.380 nan 0.000 0.447 81 K N -1.648 118.740 120.400 -0.019 0.000 2.403 81 K HA 0.247 4.567 4.320 -0.000 0.000 0.199 81 K C 1.311 177.808 176.600 -0.170 0.000 1.199 81 K CA 0.882 57.143 56.287 -0.044 0.000 0.924 81 K CB 1.060 33.615 32.500 0.091 0.000 1.137 81 K HN 0.224 nan 8.250 nan 0.000 0.510 82 G N 0.087 108.790 108.800 -0.163 0.000 3.345 82 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.199 82 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.199 82 G C -0.140 174.651 174.900 -0.181 0.000 1.057 82 G CA -0.487 44.480 45.100 -0.222 0.000 0.865 82 G HN 0.088 nan 8.290 nan 0.000 0.449 83 Y N 1.706 121.976 120.300 -0.050 0.000 2.546 83 Y HA 0.479 5.029 4.550 -0.000 0.000 0.351 83 Y C 1.400 177.270 175.900 -0.049 0.000 1.266 83 Y CA 0.199 58.298 58.100 -0.002 0.000 1.487 83 Y CB 0.338 38.862 38.460 0.106 0.000 1.365 83 Y HN 0.039 nan 8.280 nan 0.000 0.642 84 R N 0.921 121.522 120.500 0.169 0.000 2.310 84 R HA 0.539 4.879 4.340 -0.000 0.000 0.324 84 R C -1.504 174.853 176.300 0.094 0.000 0.955 84 R CA -0.730 55.414 56.100 0.074 0.000 0.830 84 R CB 1.302 31.641 30.300 0.065 0.000 1.154 84 R HN 0.364 nan 8.270 nan 0.000 0.458 85 V N 3.371 123.299 119.914 0.023 0.000 2.532 85 V HA 0.428 4.548 4.120 -0.000 0.000 0.295 85 V C 0.143 176.333 176.094 0.159 0.000 1.041 85 V CA -0.686 61.657 62.300 0.071 0.000 0.926 85 V CB 1.679 33.439 31.823 -0.105 0.000 0.992 85 V HN 0.584 nan 8.190 nan 0.000 0.457 86 K N 3.171 123.654 120.400 0.139 0.000 2.581 86 K HA 0.424 4.744 4.320 -0.000 0.000 0.249 86 K C -1.117 175.540 176.600 0.095 0.000 0.966 86 K CA -0.429 55.922 56.287 0.106 0.000 0.811 86 K CB 2.204 34.765 32.500 0.103 0.000 1.223 86 K HN 0.811 nan 8.250 nan 0.000 0.438 87 E N 1.914 122.078 120.200 -0.060 0.000 2.283 87 E HA 0.495 4.845 4.350 -0.000 0.000 0.267 87 E C -1.045 175.585 176.600 0.050 0.000 1.045 87 E CA -0.570 55.768 56.400 -0.104 0.000 0.884 87 E CB 1.152 30.622 29.700 -0.383 0.000 1.106 87 E HN 0.533 nan 8.360 nan 0.000 0.408 88 D N -0.101 120.349 120.400 0.084 0.000 2.530 88 D HA 0.188 4.828 4.640 -0.000 0.000 0.193 88 D C -1.416 174.946 176.300 0.103 0.000 1.243 88 D CA 0.198 54.273 54.000 0.124 0.000 0.803 88 D CB 0.485 41.399 40.800 0.190 0.000 1.955 88 D HN 0.614 nan 8.370 nan 0.000 0.529 89 S N 2.481 118.222 115.700 0.068 0.000 3.484 89 S HA -0.010 4.460 4.470 -0.000 0.000 0.384 89 S C 1.447 176.058 174.600 0.019 0.000 0.932 89 S CA 1.538 59.766 58.200 0.047 0.000 1.293 89 S CB -2.141 61.092 63.200 0.055 0.000 0.919 89 S HN 2.170 nan 8.310 nan 0.000 0.540 90 G N -0.501 108.306 108.800 0.013 0.000 2.322 90 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.264 90 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.264 90 G C 0.046 174.903 174.900 -0.072 0.000 0.992 90 G CA 0.726 45.819 45.100 -0.013 0.000 0.624 90 G HN 1.227 nan 8.290 nan 0.000 0.543 91 L N 0.180 121.329 121.223 -0.124 0.000 2.352 91 L HA 0.781 5.121 4.340 -0.000 0.000 0.269 91 L C 0.544 177.191 176.870 -0.371 0.000 1.034 91 L CA -0.881 53.786 54.840 -0.288 0.000 0.806 91 L CB 1.716 43.511 42.059 -0.440 0.000 1.244 91 L HN 0.135 nan 8.230 nan 0.000 0.447 92 I N 1.273 121.585 120.570 -0.431 0.000 2.406 92 I HA 0.346 4.516 4.170 -0.000 0.000 0.290 92 I C -1.201 174.702 176.117 -0.356 0.000 0.999 92 I CA -0.564 60.544 61.300 -0.321 0.000 1.124 92 I CB 1.372 39.232 38.000 -0.234 0.000 1.289 92 I HN 0.372 nan 8.210 nan 0.000 0.441 93 Y N 6.435 126.756 120.300 0.035 0.000 2.409 93 Y HA 0.627 5.177 4.550 -0.000 0.000 0.339 93 Y C -0.400 175.576 175.900 0.127 0.000 1.033 93 Y CA -0.887 57.233 58.100 0.034 0.000 1.094 93 Y CB 1.607 40.044 38.460 -0.039 0.000 1.210 93 Y HN 0.375 nan 8.280 nan 0.000 0.456 94 F N 0.555 120.522 119.950 0.029 0.000 2.605 94 F HA 0.703 5.230 4.527 -0.000 0.000 0.320 94 F C -1.344 174.478 175.800 0.036 0.000 1.159 94 F CA -1.542 56.438 58.000 -0.033 0.000 0.999 94 F CB 1.443 40.298 39.000 -0.242 0.000 1.258 94 F HN 0.446 nan 8.300 nan 0.000 0.464 95 R N 2.608 123.186 120.500 0.129 0.000 2.409 95 R HA 0.457 4.797 4.340 -0.000 0.000 0.313 95 R C 0.278 176.730 176.300 0.254 0.000 0.953 95 R CA -0.990 55.172 56.100 0.102 0.000 0.849 95 R CB 1.948 32.264 30.300 0.026 0.000 1.171 95 R HN 0.798 nan 8.270 nan 0.000 0.458 96 K N 2.137 122.749 120.400 0.353 0.000 2.228 96 K HA -0.114 4.206 4.320 -0.000 0.000 0.205 96 K C 0.388 176.979 176.600 -0.015 0.000 1.045 96 K CA 2.003 58.360 56.287 0.117 0.000 0.931 96 K CB -0.001 32.552 32.500 0.087 0.000 0.727 96 K HN 0.863 nan 8.250 nan 0.000 0.458 97 G N -2.590 106.224 108.800 0.023 0.000 2.753 97 G HA2 0.117 4.077 3.960 -0.000 0.000 0.303 97 G HA3 0.117 4.077 3.960 -0.000 0.000 0.303 97 G C -0.973 173.930 174.900 0.004 0.000 1.242 97 G CA -0.157 44.940 45.100 -0.005 0.000 0.810 97 G HN -0.115 nan 8.290 nan 0.000 0.515 98 T N 0.845 115.396 114.554 -0.006 0.000 4.210 98 T HA 0.314 4.664 4.350 -0.000 0.000 0.229 98 T C 0.375 175.069 174.700 -0.009 0.000 0.813 98 T CA 0.820 62.916 62.100 -0.007 0.000 0.888 98 T CB -1.361 67.501 68.868 -0.011 0.000 1.327 98 T HN 0.572 nan 8.240 nan 0.000 0.739 99 E N 0.097 120.293 120.200 -0.007 0.000 2.469 99 E HA 0.449 4.799 4.350 -0.000 0.000 0.237 99 E C -0.758 175.828 176.600 -0.025 0.000 0.840 99 E CA -1.269 55.124 56.400 -0.012 0.000 0.894 99 E CB 0.548 30.246 29.700 -0.004 0.000 1.681 99 E HN -0.061 nan 8.360 nan 0.000 0.401 100 K N 2.124 122.505 120.400 -0.032 0.000 2.504 100 K HA 0.094 4.414 4.320 -0.000 0.000 0.278 100 K C -1.965 174.583 176.600 -0.086 0.000 1.025 100 K CA -0.778 55.478 56.287 -0.053 0.000 1.093 100 K CB -0.195 32.276 32.500 -0.047 0.000 0.873 100 K HN 0.380 nan 8.250 nan 0.000 0.483 101 P HA 0.139 nan 4.420 nan 0.000 0.283 101 P C -0.281 176.918 177.300 -0.169 0.000 1.412 101 P CA -0.628 62.396 63.100 -0.127 0.000 0.912 101 P CB 0.562 32.213 31.700 -0.082 0.000 1.132 102 L N 2.720 123.672 121.223 -0.450 0.000 2.467 102 L HA 0.164 4.504 4.340 -0.000 0.000 0.270 102 L C 1.399 178.067 176.870 -0.337 0.000 1.205 102 L CA 0.579 55.134 54.840 -0.475 0.000 0.828 102 L CB -0.088 41.511 42.059 -0.766 0.000 1.101 102 L HN 0.452 nan 8.230 nan 0.000 0.479 103 S N 3.262 118.887 115.700 -0.126 0.000 2.608 103 S HA 0.790 5.260 4.470 -0.000 0.000 0.291 103 S C -0.569 174.005 174.600 -0.043 0.000 1.146 103 S CA -0.809 57.291 58.200 -0.166 0.000 1.043 103 S CB 2.468 65.575 63.200 -0.155 0.000 1.037 103 S HN 0.511 nan 8.310 nan 0.000 0.520 104 L N 1.379 122.514 121.223 -0.146 0.000 2.472 104 L HA 0.612 4.952 4.340 -0.000 0.000 0.260 104 L C -1.198 175.554 176.870 -0.196 0.000 0.963 104 L CA -0.431 54.369 54.840 -0.066 0.000 0.829 104 L CB 2.218 44.296 42.059 0.031 0.000 1.348 104 L HN 1.087 nan 8.230 nan 0.000 0.408 105 R N 3.766 124.154 120.500 -0.186 0.000 2.502 105 R HA 0.591 4.931 4.340 -0.000 0.000 0.300 105 R C -1.119 175.146 176.300 -0.059 0.000 0.984 105 R CA -0.521 55.485 56.100 -0.157 0.000 0.882 105 R CB 1.877 32.054 30.300 -0.204 0.000 1.180 105 R HN 0.529 nan 8.270 nan 0.000 0.444 106 V N 3.429 123.327 119.914 -0.027 0.000 2.555 106 V HA 0.418 4.538 4.120 -0.000 0.000 0.286 106 V C -0.120 175.898 176.094 -0.127 0.000 1.044 106 V CA -0.392 61.936 62.300 0.045 0.000 1.026 106 V CB 1.081 32.970 31.823 0.111 0.000 0.981 106 V HN 0.642 nan 8.190 nan 0.000 0.480 107 M N 4.815 124.243 119.600 -0.287 0.000 2.528 107 M HA 0.664 5.144 4.480 -0.000 0.000 0.321 107 M C -0.424 175.601 176.300 -0.458 0.000 1.153 107 M CA -0.670 54.277 55.300 -0.588 0.000 0.951 107 M CB 2.100 33.829 32.600 -1.452 0.000 1.705 107 M HN 0.748 nan 8.290 nan 0.000 0.451 108 R N 0.780 121.015 120.500 -0.442 0.000 2.711 108 R HA 0.385 4.725 4.340 -0.000 0.000 0.284 108 R C 0.978 177.122 176.300 -0.260 0.000 0.968 108 R CA -0.599 55.264 56.100 -0.395 0.000 0.924 108 R CB 0.960 30.782 30.300 -0.796 0.000 1.162 108 R HN 0.479 nan 8.270 nan 0.000 0.465 109 E N 1.400 121.624 120.200 0.039 0.000 2.114 109 E HA -0.256 4.094 4.350 -0.000 0.000 0.199 109 E C 1.445 178.242 176.600 0.328 0.000 1.008 109 E CA 1.870 58.461 56.400 0.318 0.000 0.810 109 E CB -0.338 29.557 29.700 0.325 0.000 0.739 109 E HN 0.727 nan 8.360 nan 0.000 0.456 110 Y N 0.611 121.070 120.300 0.264 0.000 2.561 110 Y HA 0.172 4.722 4.550 -0.000 0.000 0.291 110 Y C 0.344 176.334 175.900 0.151 0.000 1.141 110 Y CA -0.371 57.859 58.100 0.217 0.000 1.303 110 Y CB -0.332 38.208 38.460 0.133 0.000 1.015 110 Y HN -0.286 nan 8.280 nan 0.000 0.547 111 D N 2.561 122.838 120.400 -0.205 0.000 2.472 111 D HA 0.057 4.697 4.640 -0.000 0.000 0.237 111 D C -0.058 176.256 176.300 0.023 0.000 1.141 111 D CA 0.247 54.188 54.000 -0.098 0.000 0.875 111 D CB 0.666 41.335 40.800 -0.218 0.000 1.192 111 D HN 0.405 nan 8.370 nan 0.000 0.450 112 R N 1.637 122.155 120.500 0.030 0.000 2.457 112 R HA 0.736 5.076 4.340 -0.000 0.000 0.284 112 R C -0.076 176.225 176.300 0.001 0.000 1.024 112 R CA -0.709 55.401 56.100 0.017 0.000 1.025 112 R CB 1.671 31.990 30.300 0.031 0.000 1.063 112 R HN 0.440 nan 8.270 nan 0.000 0.493 113 I N 0.804 121.361 120.570 -0.021 0.000 2.743 113 I HA 0.152 4.322 4.170 -0.000 0.000 0.292 113 I C -1.327 174.762 176.117 -0.047 0.000 1.343 113 I CA -0.515 60.768 61.300 -0.029 0.000 1.038 113 I CB 2.343 40.333 38.000 -0.017 0.000 1.311 113 I HN 0.635 nan 8.210 nan 0.000 0.426 114 Q N 4.431 124.217 119.800 -0.023 0.000 2.297 114 Q HA 0.318 4.658 4.340 -0.000 0.000 0.269 114 Q C -0.007 176.001 176.000 0.013 0.000 1.051 114 Q CA -0.651 55.160 55.803 0.015 0.000 0.869 114 Q CB 2.301 31.069 28.738 0.051 0.000 1.346 114 Q HN 0.702 nan 8.270 nan 0.000 0.457 115 F N 1.337 121.239 119.950 -0.081 0.000 2.216 115 F HA -0.224 4.303 4.527 -0.000 0.000 0.300 115 F C 2.026 177.735 175.800 -0.151 0.000 1.085 115 F CA 1.998 59.930 58.000 -0.113 0.000 1.326 115 F CB 0.051 39.004 39.000 -0.078 0.000 1.027 115 F HN 0.609 nan 8.300 nan 0.000 0.497 116 S N -0.565 115.137 115.700 0.003 0.000 2.419 116 S HA -0.215 4.255 4.470 -0.000 0.000 0.235 116 S C 1.559 176.041 174.600 -0.197 0.000 1.019 116 S CA 1.360 59.485 58.200 -0.125 0.000 0.982 116 S CB -0.666 62.649 63.200 0.192 0.000 0.789 116 S HN 0.462 nan 8.310 nan 0.000 0.490 117 D N 1.784 122.102 120.400 -0.137 0.000 2.269 117 D HA 0.062 4.702 4.640 -0.000 0.000 0.208 117 D C 1.716 177.937 176.300 -0.131 0.000 0.963 117 D CA 0.690 54.637 54.000 -0.089 0.000 0.864 117 D CB -0.189 40.593 40.800 -0.030 0.000 0.936 117 D HN 0.435 nan 8.370 nan 0.000 0.505 118 L N 0.043 121.076 121.223 -0.315 0.000 2.418 118 L HA 0.001 4.341 4.340 -0.000 0.000 0.218 118 L C 2.217 178.839 176.870 -0.414 0.000 1.125 118 L CA 0.153 54.779 54.840 -0.356 0.000 0.835 118 L CB 0.193 41.914 42.059 -0.563 0.000 0.953 118 L HN -0.116 nan 8.230 nan 0.000 0.454 119 V N -0.335 119.261 119.914 -0.529 0.000 2.521 119 V HA -0.071 4.049 4.120 -0.000 0.000 0.239 119 V C 0.846 176.792 176.094 -0.247 0.000 1.053 119 V CA 0.798 62.818 62.300 -0.467 0.000 1.073 119 V CB -0.032 31.326 31.823 -0.775 0.000 0.746 119 V HN 0.400 nan 8.190 nan 0.000 0.476 120 E N 2.289 122.371 120.200 -0.197 0.000 2.232 120 E HA 0.141 4.491 4.350 -0.000 0.000 0.296 120 E C -0.251 176.311 176.600 -0.063 0.000 1.372 120 E CA -0.164 56.193 56.400 -0.072 0.000 1.527 120 E CB -0.675 29.021 29.700 -0.007 0.000 1.424 120 E HN 0.780 nan 8.360 nan 0.000 0.485 121 N N 0.008 118.663 118.700 -0.075 0.000 2.918 121 N HA 0.163 4.903 4.740 -0.000 0.000 0.247 121 N C -2.226 173.242 175.510 -0.071 0.000 1.117 121 N CA -1.711 51.302 53.050 -0.062 0.000 1.005 121 N CB 0.802 39.257 38.487 -0.053 0.000 1.297 121 N HN -0.045 nan 8.380 nan 0.000 0.513 122 P HA -0.049 nan 4.420 nan 0.000 0.258 122 P C -0.571 176.681 177.300 -0.080 0.000 1.319 122 P CA 0.311 63.383 63.100 -0.047 0.000 0.785 122 P CB 0.283 31.974 31.700 -0.015 0.000 1.252 123 V N 0.471 120.297 119.914 -0.146 0.000 2.417 123 V HA 0.165 4.285 4.120 -0.000 0.000 0.291 123 V C 0.615 176.526 176.094 -0.304 0.000 1.024 123 V CA -0.363 61.788 62.300 -0.249 0.000 0.861 123 V CB 1.591 33.184 31.823 -0.383 0.000 0.985 123 V HN -0.103 nan 8.190 nan 0.000 0.436 124 D N 4.816 125.034 120.400 -0.303 0.000 2.249 124 D HA 0.062 4.702 4.640 -0.000 0.000 0.205 124 D C -0.403 175.459 176.300 -0.730 0.000 0.962 124 D CA 1.472 55.188 54.000 -0.473 0.000 0.860 124 D CB 0.392 40.925 40.800 -0.446 0.000 0.955 124 D HN 0.556 nan 8.370 nan 0.000 0.505 125 Y N -1.580 118.596 120.300 -0.206 0.000 2.677 125 Y HA 0.417 4.967 4.550 -0.000 0.000 0.334 125 Y C -1.051 174.624 175.900 -0.374 0.000 1.154 125 Y CA -1.173 56.852 58.100 -0.124 0.000 1.070 125 Y CB 1.295 39.775 38.460 0.033 0.000 1.294 125 Y HN -0.295 nan 8.280 nan 0.000 0.475 126 Y N 0.803 121.283 120.300 0.300 0.000 2.421 126 Y HA 0.470 5.020 4.550 -0.000 0.000 0.339 126 Y C -1.181 174.848 175.900 0.216 0.000 0.996 126 Y CA -1.135 57.062 58.100 0.162 0.000 1.046 126 Y CB 1.878 40.438 38.460 0.167 0.000 1.226 126 Y HN 0.481 nan 8.280 nan 0.000 0.445 127 F N 1.856 121.843 119.950 0.062 0.000 2.492 127 F HA 0.830 5.357 4.527 -0.000 0.000 0.327 127 F C -0.526 175.278 175.800 0.006 0.000 1.079 127 F CA -0.249 57.744 58.000 -0.012 0.000 0.967 127 F CB 1.748 40.680 39.000 -0.113 0.000 1.169 127 F HN 0.405 nan 8.300 nan 0.000 0.472 128 T N 4.546 118.455 114.554 -1.075 0.000 2.982 128 T HA 0.513 4.863 4.350 -0.000 0.000 0.321 128 T C -1.949 172.228 174.700 -0.872 0.000 1.229 128 T CA -0.592 61.113 62.100 -0.658 0.000 1.044 128 T CB 1.727 70.638 68.868 0.071 0.000 1.184 128 T HN 0.599 nan 8.240 nan 0.000 0.477 129 V N 4.290 123.963 119.914 -0.401 0.000 2.569 129 V HA 0.567 4.687 4.120 -0.000 0.000 0.301 129 V C -1.046 175.085 176.094 0.061 0.000 1.044 129 V CA -0.882 61.332 62.300 -0.143 0.000 0.874 129 V CB 1.579 33.427 31.823 0.041 0.000 1.002 129 V HN 1.026 nan 8.190 nan 0.000 0.424 130 D N 4.199 124.640 120.400 0.068 0.000 2.414 130 D HA 0.082 4.722 4.640 -0.000 0.000 0.251 130 D C 0.945 177.313 176.300 0.112 0.000 1.252 130 D CA 0.164 54.220 54.000 0.094 0.000 0.999 130 D CB 0.596 41.438 40.800 0.071 0.000 1.093 130 D HN 0.777 nan 8.370 nan 0.000 0.515 131 E N -1.548 118.699 120.200 0.078 0.000 2.533 131 E HA -0.177 4.173 4.350 -0.000 0.000 0.203 131 E C 0.840 177.464 176.600 0.039 0.000 1.101 131 E CA 0.640 57.069 56.400 0.047 0.000 0.894 131 E CB -0.309 29.409 29.700 0.029 0.000 0.843 131 E HN 0.661 nan 8.360 nan 0.000 0.552 132 E N -0.161 120.078 120.200 0.064 0.000 2.562 132 E HA 0.138 4.488 4.350 -0.000 0.000 0.214 132 E C 0.762 177.420 176.600 0.097 0.000 0.979 132 E CA 0.339 56.776 56.400 0.061 0.000 1.002 132 E CB 0.383 30.112 29.700 0.048 0.000 1.048 132 E HN 0.368 nan 8.360 nan 0.000 0.488 133 G N 1.939 110.833 108.800 0.157 0.000 2.159 133 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.256 133 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.256 133 G C -0.142 174.857 174.900 0.165 0.000 0.977 133 G CA 0.363 45.610 45.100 0.245 0.000 0.652 133 G HN 0.393 nan 8.290 nan 0.000 0.531 134 D N 1.822 122.285 120.400 0.105 0.000 2.339 134 D HA 0.484 5.124 4.640 -0.000 0.000 0.241 134 D C -1.294 175.010 176.300 0.006 0.000 1.183 134 D CA -1.517 52.515 54.000 0.055 0.000 0.859 134 D CB 1.449 42.272 40.800 0.037 0.000 1.067 134 D HN 0.227 nan 8.370 nan 0.000 0.484 135 P HA 0.290 nan 4.420 nan 0.000 0.279 135 P C -0.876 176.313 177.300 -0.184 0.000 1.252 135 P CA -0.516 62.513 63.100 -0.119 0.000 0.811 135 P CB 1.495 33.275 31.700 0.134 0.000 1.035 136 T N 0.388 114.709 114.554 -0.389 0.000 3.041 136 T HA 0.294 4.644 4.350 -0.000 0.000 0.321 136 T C -1.208 173.196 174.700 -0.493 0.000 1.184 136 T CA -0.454 61.411 62.100 -0.391 0.000 1.050 136 T CB 1.464 70.086 68.868 -0.410 0.000 1.159 136 T HN 0.313 nan 8.240 nan 0.000 0.469 137 V N 4.648 124.326 119.914 -0.393 0.000 2.448 137 V HA 0.744 4.864 4.120 -0.000 0.000 0.295 137 V C -1.797 174.158 176.094 -0.233 0.000 1.025 137 V CA -0.507 61.658 62.300 -0.225 0.000 0.859 137 V CB 0.743 32.514 31.823 -0.088 0.000 0.988 137 V HN 0.834 nan 8.190 nan 0.000 0.431 138 Y N 3.850 124.330 120.300 0.300 0.000 2.487 138 Y HA 0.742 5.292 4.550 -0.000 0.000 0.337 138 Y C 0.678 176.839 175.900 0.435 0.000 1.076 138 Y CA -0.612 57.686 58.100 0.331 0.000 1.115 138 Y CB 2.133 40.805 38.460 0.354 0.000 1.235 138 Y HN 0.734 nan 8.280 nan 0.000 0.468 139 S N 0.049 116.041 115.700 0.487 0.000 2.532 139 S HA 0.691 5.161 4.470 -0.000 0.000 0.301 139 S C -0.681 174.067 174.600 0.246 0.000 1.083 139 S CA -0.922 57.463 58.200 0.308 0.000 1.025 139 S CB 1.854 65.185 63.200 0.217 0.000 1.056 139 S HN 0.499 nan 8.310 nan 0.000 0.494 140 S N 1.567 117.367 115.700 0.165 0.000 2.449 140 S HA 0.565 5.035 4.470 -0.000 0.000 0.310 140 S C -1.053 173.562 174.600 0.025 0.000 1.096 140 S CA -0.684 57.591 58.200 0.126 0.000 1.095 140 S CB 0.430 63.763 63.200 0.222 0.000 1.007 140 S HN 0.799 nan 8.310 nan 0.000 0.474 141 Q N 2.542 122.347 119.800 0.007 0.000 2.309 141 Q HA 0.451 4.791 4.340 -0.000 0.000 0.273 141 Q C -1.267 174.713 176.000 -0.033 0.000 1.040 141 Q CA -0.914 54.886 55.803 -0.005 0.000 0.834 141 Q CB 1.486 30.237 28.738 0.021 0.000 1.345 141 Q HN 0.574 nan 8.270 nan 0.000 0.414 142 E N 2.640 122.815 120.200 -0.042 0.000 2.338 142 E HA 0.182 4.532 4.350 -0.000 0.000 0.272 142 E C 0.361 176.881 176.600 -0.133 0.000 1.029 142 E CA -0.076 56.241 56.400 -0.138 0.000 0.872 142 E CB 0.794 30.393 29.700 -0.168 0.000 1.015 142 E HN 0.751 nan 8.360 nan 0.000 0.417 143 I N 1.096 121.520 120.570 -0.243 0.000 3.616 143 I HA 0.232 4.402 4.170 -0.000 0.000 0.296 143 I C -0.340 175.798 176.117 0.036 0.000 1.226 143 I CA -0.300 60.940 61.300 -0.100 0.000 1.394 143 I CB 0.132 38.027 38.000 -0.176 0.000 1.171 143 I HN 0.550 nan 8.210 nan 0.000 0.442 144 F N 1.821 121.827 119.950 0.093 0.000 2.572 144 F HA -0.117 4.410 4.527 -0.000 0.000 0.282 144 F C -2.086 173.698 175.800 -0.028 0.000 1.047 144 F CA -0.785 57.260 58.000 0.074 0.000 1.022 144 F CB -2.120 36.928 39.000 0.078 0.000 1.226 144 F HN 0.183 nan 8.300 nan 0.000 0.827 145 P HA 0.183 nan 4.420 nan 0.000 0.261 145 P C 0.630 177.937 177.300 0.012 0.000 1.173 145 P CA 0.561 63.620 63.100 -0.069 0.000 0.760 145 P CB 0.751 32.260 31.700 -0.319 0.000 0.783 146 G N 2.863 111.685 108.800 0.037 0.000 4.106 146 G HA2 0.482 4.442 3.960 -0.000 0.000 0.344 146 G HA3 0.482 4.442 3.960 -0.000 0.000 0.344 146 G C 0.430 175.316 174.900 -0.023 0.000 1.477 146 G CA -0.440 44.670 45.100 0.017 0.000 1.068 146 G HN 0.659 nan 8.290 nan 0.000 0.488 147 G N 0.401 109.169 108.800 -0.053 0.000 2.614 147 G HA2 0.301 4.261 3.960 -0.000 0.000 0.239 147 G HA3 0.301 4.261 3.960 -0.000 0.000 0.239 147 G C 0.652 175.521 174.900 -0.051 0.000 1.240 147 G CA -0.576 44.475 45.100 -0.082 0.000 0.842 147 G HN 0.562 nan 8.290 nan 0.000 0.584 148 R N 0.046 120.516 120.500 -0.049 0.000 2.404 148 R HA 0.089 4.429 4.340 -0.000 0.000 0.237 148 R C 0.262 176.562 176.300 0.001 0.000 0.907 148 R CA -0.452 55.635 56.100 -0.021 0.000 1.063 148 R CB 0.240 30.527 30.300 -0.022 0.000 1.134 148 R HN 0.508 nan 8.270 nan 0.000 0.529 149 N N 1.852 120.549 118.700 -0.004 0.000 2.453 149 N HA 0.029 4.769 4.740 -0.000 0.000 0.253 149 N C -0.177 175.388 175.510 0.091 0.000 1.252 149 N CA 0.300 53.386 53.050 0.060 0.000 0.917 149 N CB 1.062 39.559 38.487 0.015 0.000 1.117 149 N HN 0.023 nan 8.380 nan 0.000 0.442 150 L N 2.336 123.655 121.223 0.159 0.000 2.363 150 L HA 0.118 4.458 4.340 -0.000 0.000 0.286 150 L C 0.417 177.405 176.870 0.197 0.000 1.106 150 L CA -0.658 54.273 54.840 0.151 0.000 0.859 150 L CB -0.015 42.132 42.059 0.147 0.000 1.223 150 L HN 0.259 nan 8.230 nan 0.000 0.446 151 V N 0.637 120.640 119.914 0.149 0.000 2.732 151 V HA 0.567 4.687 4.120 -0.000 0.000 0.297 151 V C 0.408 176.597 176.094 0.158 0.000 1.060 151 V CA -0.294 62.109 62.300 0.171 0.000 1.038 151 V CB 1.443 33.342 31.823 0.125 0.000 1.003 151 V HN 0.666 nan 8.190 nan 0.000 0.481 152 S N 3.561 119.365 115.700 0.175 0.000 2.569 152 S HA 0.691 5.161 4.470 -0.000 0.000 0.280 152 S C -2.772 171.912 174.600 0.140 0.000 1.111 152 S CA -0.794 57.487 58.200 0.135 0.000 0.887 152 S CB 2.129 65.400 63.200 0.119 0.000 1.095 152 S HN 0.976 nan 8.310 nan 0.000 0.476 153 P HA 0.332 nan 4.420 nan 0.000 0.281 153 P C -0.962 176.372 177.300 0.056 0.000 1.252 153 P CA -0.371 62.784 63.100 0.092 0.000 0.778 153 P CB 0.704 32.441 31.700 0.061 0.000 0.895 154 V N 0.193 120.126 119.914 0.030 0.000 2.444 154 V HA 0.683 4.803 4.120 -0.000 0.000 0.294 154 V C -0.434 175.615 176.094 -0.075 0.000 1.022 154 V CA -0.601 61.692 62.300 -0.011 0.000 0.850 154 V CB 1.455 33.284 31.823 0.011 0.000 0.992 154 V HN 0.610 nan 8.190 nan 0.000 0.426 155 S N 4.030 119.700 115.700 -0.051 0.000 2.756 155 S HA 0.915 5.385 4.470 -0.000 0.000 0.303 155 S C -0.387 174.190 174.600 -0.037 0.000 1.135 155 S CA 0.397 58.561 58.200 -0.060 0.000 1.066 155 S CB 0.810 63.979 63.200 -0.052 0.000 1.008 155 S HN 2.106 nan 8.310 nan 0.000 0.482 156 A N 5.328 128.128 122.820 -0.034 0.000 2.609 156 A HA 0.919 5.239 4.320 -0.000 0.000 0.291 156 A C -3.258 174.325 177.584 -0.003 0.000 1.096 156 A CA -1.444 50.586 52.037 -0.012 0.000 0.684 156 A CB 1.023 20.020 19.000 -0.005 0.000 1.282 156 A HN 0.591 nan 8.150 nan 0.000 0.412 157 P HA 0.522 nan 4.420 nan 0.000 0.281 157 P C -1.056 176.268 177.300 0.041 0.000 1.249 157 P CA -0.369 62.745 63.100 0.023 0.000 0.810 157 P CB 1.261 32.980 31.700 0.031 0.000 1.008 158 V N 3.106 123.041 119.914 0.037 0.000 2.409 158 V HA 0.247 4.367 4.120 -0.000 0.000 0.291 158 V C 0.040 176.171 176.094 0.061 0.000 1.020 158 V CA -0.680 61.649 62.300 0.048 0.000 0.848 158 V CB 1.985 33.818 31.823 0.017 0.000 0.990 158 V HN 0.237 nan 8.190 nan 0.000 0.430 159 V N 6.198 126.174 119.914 0.104 0.000 2.509 159 V HA 0.481 4.601 4.120 -0.000 0.000 0.284 159 V C 0.250 176.416 176.094 0.120 0.000 1.047 159 V CA -0.612 61.743 62.300 0.091 0.000 0.952 159 V CB 1.573 33.439 31.823 0.072 0.000 0.988 159 V HN 0.777 nan 8.190 nan 0.000 0.469 160 R N 6.410 126.950 120.500 0.067 0.000 2.320 160 R HA 0.707 5.047 4.340 -0.000 0.000 0.319 160 R C -0.589 175.741 176.300 0.051 0.000 0.969 160 R CA -0.292 55.849 56.100 0.069 0.000 0.857 160 R CB 1.395 31.707 30.300 0.021 0.000 1.160 160 R HN 0.857 nan 8.270 nan 0.000 0.491 161 M N -1.507 118.157 119.600 0.106 0.000 2.520 161 M HA 0.564 5.044 4.480 -0.000 0.000 0.283 161 M C 0.387 176.739 176.300 0.086 0.000 1.237 161 M CA -0.462 54.852 55.300 0.022 0.000 0.885 161 M CB 2.221 34.745 32.600 -0.127 0.000 1.727 161 M HN 0.522 nan 8.290 nan 0.000 0.468 162 G N 0.254 109.066 108.800 0.020 0.000 2.187 162 G HA2 0.014 3.974 3.960 -0.000 0.000 0.261 162 G HA3 0.014 3.974 3.960 -0.000 0.000 0.261 162 G C 0.952 175.862 174.900 0.018 0.000 1.000 162 G CA 0.900 46.014 45.100 0.023 0.000 0.718 162 G HN 2.427 nan 8.290 nan 0.000 0.519 163 G N -1.990 106.815 108.800 0.009 0.000 2.159 163 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.256 163 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.256 163 G C 0.370 175.237 174.900 -0.055 0.000 0.977 163 G CA 1.180 46.266 45.100 -0.023 0.000 0.652 163 G HN 1.029 nan 8.290 nan 0.000 0.531 164 R N -0.553 119.922 120.500 -0.043 0.000 2.888 164 R HA 0.695 5.035 4.340 -0.000 0.000 0.264 164 R C -0.685 175.475 176.300 -0.233 0.000 1.045 164 R CA -0.526 55.454 56.100 -0.200 0.000 0.962 164 R CB 1.556 31.640 30.300 -0.360 0.000 1.210 164 R HN 0.147 nan 8.270 nan 0.000 0.479 165 S N 0.688 116.132 115.700 -0.425 0.000 2.565 165 S HA 0.707 5.177 4.470 -0.000 0.000 0.290 165 S C -1.015 173.210 174.600 -0.626 0.000 1.150 165 S CA -0.425 57.592 58.200 -0.305 0.000 1.058 165 S CB 0.642 63.728 63.200 -0.190 0.000 1.032 165 S HN 0.290 nan 8.310 nan 0.000 0.510 166 F N 0.049 119.955 119.950 -0.074 0.000 2.599 166 F HA 0.744 5.271 4.527 -0.000 0.000 0.311 166 F C 0.669 176.500 175.800 0.051 0.000 1.076 166 F CA -0.731 57.256 58.000 -0.022 0.000 0.937 166 F CB 1.881 40.824 39.000 -0.096 0.000 1.282 166 F HN 0.711 nan 8.300 nan 0.000 0.460 167 G N -0.159 108.821 108.800 0.299 0.000 2.816 167 G HA2 0.708 4.668 3.960 -0.000 0.000 0.288 167 G HA3 0.708 4.668 3.960 -0.000 0.000 0.288 167 G C -1.418 173.640 174.900 0.263 0.000 1.334 167 G CA -0.860 44.363 45.100 0.206 0.000 0.978 167 G HN 0.839 nan 8.290 nan 0.000 0.493 168 A N -0.963 121.946 122.820 0.147 0.000 2.386 168 A HA 0.535 4.855 4.320 -0.000 0.000 0.248 168 A C 1.669 179.287 177.584 0.056 0.000 1.082 168 A CA 0.534 52.623 52.037 0.088 0.000 0.789 168 A CB 0.374 19.396 19.000 0.036 0.000 1.025 168 A HN 1.557 nan 8.150 nan 0.000 0.490 169 G N 0.105 108.903 108.800 -0.004 0.000 2.625 169 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.214 169 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.214 169 G C 0.416 175.321 174.900 0.008 0.000 1.132 169 G CA 1.029 46.130 45.100 0.001 0.000 0.782 169 G HN 0.883 nan 8.290 nan 0.000 0.538 170 D N -0.024 120.378 120.400 0.002 0.000 2.772 170 D HA 0.165 4.805 4.640 -0.000 0.000 0.272 170 D C 0.553 176.854 176.300 0.002 0.000 1.314 170 D CA -0.438 53.567 54.000 0.008 0.000 0.835 170 D CB -0.252 40.550 40.800 0.004 0.000 1.080 170 D HN 0.153 nan 8.370 nan 0.000 0.482 171 L N 0.310 121.523 121.223 -0.017 0.000 2.468 171 L HA 0.193 4.533 4.340 -0.000 0.000 0.254 171 L C 0.890 177.697 176.870 -0.106 0.000 1.171 171 L CA -0.851 53.950 54.840 -0.066 0.000 0.809 171 L CB 0.513 42.513 42.059 -0.098 0.000 1.155 171 L HN -0.022 nan 8.230 nan 0.000 0.473 172 E N 1.736 121.818 120.200 -0.197 0.000 2.820 172 E HA -0.206 4.144 4.350 -0.000 0.000 0.251 172 E C 0.970 177.327 176.600 -0.405 0.000 0.944 172 E CA 0.423 56.655 56.400 -0.281 0.000 0.955 172 E CB 0.274 29.669 29.700 -0.509 0.000 0.904 172 E HN 0.480 nan 8.360 nan 0.000 0.513 173 W N 7.121 128.366 121.300 -0.092 0.000 2.256 173 W HA -0.280 4.380 4.660 -0.000 0.000 0.311 173 W C 1.039 177.561 176.519 0.006 0.000 1.258 173 W CA 1.711 59.047 57.345 -0.016 0.000 1.269 173 W CB -1.234 28.266 29.460 0.067 0.000 1.134 173 W HN 0.771 nan 8.180 nan 0.000 0.518 174 W N 0.777 121.461 121.300 -1.027 0.000 2.812 174 W HA 0.344 5.004 4.660 -0.000 0.000 0.263 174 W C 0.834 177.097 176.519 -0.427 0.000 1.284 174 W CA -0.662 56.138 57.345 -0.908 0.000 1.430 174 W CB -1.313 27.144 29.460 -1.672 0.000 1.088 174 W HN -0.318 nan 8.180 nan 0.000 0.623 175 I N 2.867 122.784 120.570 -1.088 0.000 2.683 175 I HA 0.190 4.360 4.170 -0.000 0.000 0.286 175 I C 1.474 177.425 176.117 -0.275 0.000 1.175 175 I CA 1.712 62.560 61.300 -0.753 0.000 1.429 175 I CB -0.371 37.155 38.000 -0.791 0.000 1.371 175 I HN 0.225 nan 8.210 nan 0.000 0.569 176 G N 4.938 113.661 108.800 -0.127 0.000 2.801 176 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.244 176 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.244 176 G C -0.143 174.754 174.900 -0.005 0.000 1.385 176 G CA -0.115 44.951 45.100 -0.056 0.000 0.894 176 G HN 0.966 nan 8.290 nan 0.000 0.562 177 T N -2.519 112.051 114.554 0.028 0.000 2.876 177 T HA 0.866 5.216 4.350 -0.000 0.000 0.289 177 T C 0.374 175.154 174.700 0.132 0.000 1.014 177 T CA 0.673 62.818 62.100 0.074 0.000 0.986 177 T CB 1.771 70.684 68.868 0.075 0.000 1.021 177 T HN 2.388 nan 8.240 nan 0.000 0.458 178 A N 2.456 125.358 122.820 0.136 0.000 2.561 178 A HA 0.511 4.831 4.320 -0.000 0.000 0.234 178 A C -0.380 177.358 177.584 0.257 0.000 1.055 178 A CA -0.201 51.934 52.037 0.165 0.000 0.756 178 A CB -0.587 18.469 19.000 0.094 0.000 0.986 178 A HN 1.145 nan 8.150 nan 0.000 0.505 179 F N 3.093 123.113 119.950 0.116 0.000 3.358 179 F HA 0.327 4.854 4.527 -0.000 0.000 0.396 179 F C 0.048 175.963 175.800 0.192 0.000 1.225 179 F CA -0.213 57.851 58.000 0.106 0.000 1.280 179 F CB 0.336 39.494 39.000 0.263 0.000 2.012 179 F HN 0.817 nan 8.300 nan 0.000 0.685 180 H N 3.312 122.238 119.070 -0.240 0.000 2.677 180 H HA -0.174 4.382 4.556 -0.000 0.000 0.321 180 H C 1.373 176.661 175.328 -0.066 0.000 1.171 180 H CA 1.363 57.287 56.048 -0.207 0.000 1.139 180 H CB -1.150 28.393 29.762 -0.365 0.000 1.515 180 H HN 1.275 nan 8.280 nan 0.000 0.423 181 G N -1.696 107.107 108.800 0.005 0.000 2.284 181 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.247 181 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.247 181 G C 0.331 175.107 174.900 -0.208 0.000 1.012 181 G CA 0.505 45.521 45.100 -0.141 0.000 0.618 181 G HN 0.428 nan 8.290 nan 0.000 0.521 182 F N 0.114 120.155 119.950 0.152 0.000 2.362 182 F HA 0.851 5.378 4.527 -0.000 0.000 0.340 182 F C 1.118 177.072 175.800 0.256 0.000 1.088 182 F CA -0.757 57.370 58.000 0.212 0.000 1.096 182 F CB 0.695 39.856 39.000 0.269 0.000 1.486 182 F HN -0.188 nan 8.300 nan 0.000 0.500 183 R N 1.593 122.428 120.500 0.558 0.000 2.473 183 R HA 0.327 4.667 4.340 -0.000 0.000 0.303 183 R C -1.608 174.848 176.300 0.260 0.000 1.002 183 R CA -0.905 55.386 56.100 0.318 0.000 0.884 183 R CB 1.431 31.826 30.300 0.159 0.000 1.173 183 R HN 0.482 nan 8.270 nan 0.000 0.464 184 L N 4.454 125.763 121.223 0.143 0.000 2.410 184 L HA 0.321 4.661 4.340 -0.000 0.000 0.273 184 L C -0.865 175.856 176.870 -0.247 0.000 1.152 184 L CA 0.488 55.163 54.840 -0.275 0.000 0.855 184 L CB 0.364 42.292 42.059 -0.219 0.000 1.129 184 L HN 0.486 nan 8.230 nan 0.000 0.463 185 L N 3.801 124.798 121.223 -0.378 0.000 2.341 185 L HA 0.618 4.958 4.340 -0.000 0.000 0.267 185 L C 0.359 177.090 176.870 -0.232 0.000 1.009 185 L CA -0.861 53.841 54.840 -0.230 0.000 0.819 185 L CB 2.096 44.048 42.059 -0.178 0.000 1.323 185 L HN 0.722 nan 8.230 nan 0.000 0.425 186 T N -3.660 110.799 114.554 -0.159 0.000 2.874 186 T HA 0.154 4.504 4.350 -0.000 0.000 0.281 186 T C 0.797 175.407 174.700 -0.150 0.000 0.994 186 T CA -0.577 61.438 62.100 -0.142 0.000 1.015 186 T CB 1.679 70.498 68.868 -0.081 0.000 1.028 186 T HN 0.724 nan 8.240 nan 0.000 0.523 187 E N 0.580 120.700 120.200 -0.132 0.000 2.085 187 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 187 E C 1.744 178.265 176.600 -0.131 0.000 0.994 187 E CA 1.264 57.596 56.400 -0.114 0.000 0.801 187 E CB -0.105 29.543 29.700 -0.086 0.000 0.743 187 E HN 0.581 nan 8.360 nan 0.000 0.453 188 N N 0.773 119.365 118.700 -0.179 0.000 2.166 188 N HA -0.160 4.580 4.740 -0.000 0.000 0.186 188 N C 1.615 176.831 175.510 -0.491 0.000 1.019 188 N CA 1.085 53.922 53.050 -0.355 0.000 0.856 188 N CB -0.209 37.989 38.487 -0.481 0.000 0.993 188 N HN 0.343 nan 8.380 nan 0.000 0.426 189 E N 0.844 120.826 120.200 -0.364 0.000 2.072 189 E HA -0.060 4.290 4.350 -0.000 0.000 0.191 189 E C 2.012 178.567 176.600 -0.077 0.000 0.985 189 E CA 1.007 57.283 56.400 -0.206 0.000 0.801 189 E CB -0.090 29.529 29.700 -0.134 0.000 0.750 189 E HN 0.329 nan 8.360 nan 0.000 0.452 190 A N 1.932 124.696 122.820 -0.094 0.000 1.902 190 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 190 A C 1.925 179.500 177.584 -0.015 0.000 1.181 190 A CA 1.483 53.488 52.037 -0.053 0.000 0.623 190 A CB -0.452 18.505 19.000 -0.072 0.000 0.818 190 A HN 0.134 nan 8.150 nan 0.000 0.443 191 N N -1.668 117.021 118.700 -0.017 0.000 2.188 191 N HA -0.144 4.596 4.740 -0.000 0.000 0.184 191 N C 1.612 177.199 175.510 0.128 0.000 1.018 191 N CA 1.603 54.677 53.050 0.039 0.000 0.858 191 N CB -0.495 38.012 38.487 0.033 0.000 0.989 191 N HN 0.673 nan 8.380 nan 0.000 0.426 192 Y N 2.486 122.770 120.300 -0.025 0.000 2.163 192 Y HA -0.090 4.460 4.550 -0.000 0.000 0.288 192 Y C 2.303 178.300 175.900 0.161 0.000 1.136 192 Y CA 1.386 59.508 58.100 0.036 0.000 1.147 192 Y CB -0.368 38.102 38.460 0.017 0.000 0.987 192 Y HN 0.054 nan 8.280 nan 0.000 0.509 193 I N -1.350 119.225 120.570 0.008 0.000 2.439 193 I HA -0.095 4.075 4.170 -0.000 0.000 0.251 193 I C 1.992 178.066 176.117 -0.070 0.000 1.139 193 I CA 1.612 62.862 61.300 -0.084 0.000 1.438 193 I CB -0.888 37.106 38.000 -0.010 0.000 1.085 193 I HN 0.288 nan 8.210 nan 0.000 0.427 194 S N 1.234 116.919 115.700 -0.025 0.000 2.754 194 S HA 0.284 4.754 4.470 -0.000 0.000 0.223 194 S C 1.444 176.012 174.600 -0.054 0.000 0.951 194 S CA 0.101 58.283 58.200 -0.030 0.000 0.954 194 S CB -1.062 62.131 63.200 -0.012 0.000 0.780 194 S HN 0.896 nan 8.310 nan 0.000 0.509 195 G N 2.047 110.802 108.800 -0.074 0.000 2.370 195 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.293 195 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.293 195 G C 0.004 174.774 174.900 -0.216 0.000 0.992 195 G CA 0.215 45.154 45.100 -0.268 0.000 1.247 195 G HN 0.585 nan 8.290 nan 0.000 0.505 196 N N -0.110 118.598 118.700 0.014 0.000 2.610 196 N HA 0.103 4.843 4.740 -0.000 0.000 0.307 196 N C 1.038 176.674 175.510 0.210 0.000 1.813 196 N CA -0.456 52.625 53.050 0.052 0.000 0.901 196 N CB 0.279 38.795 38.487 0.048 0.000 1.354 196 N HN 0.408 nan 8.380 nan 0.000 0.491 197 H N -0.634 118.463 119.070 0.044 0.000 2.557 197 H HA 0.087 4.643 4.556 -0.000 0.000 0.287 197 H C 0.650 176.032 175.328 0.090 0.000 1.043 197 H CA 0.589 56.699 56.048 0.104 0.000 1.226 197 H CB 0.196 30.026 29.762 0.113 0.000 1.361 197 H HN 0.133 nan 8.280 nan 0.000 0.592 198 S N -0.639 115.161 115.700 0.166 0.000 2.754 198 S HA 0.388 4.858 4.470 -0.000 0.000 0.247 198 S C 1.851 176.495 174.600 0.074 0.000 1.031 198 S CA 0.188 58.450 58.200 0.105 0.000 1.014 198 S CB 0.741 63.982 63.200 0.068 0.000 0.918 198 S HN 0.493 nan 8.310 nan 0.000 0.519 199 A N 2.033 124.902 122.820 0.082 0.000 2.024 199 A HA 0.170 4.490 4.320 -0.000 0.000 0.220 199 A C 1.355 178.968 177.584 0.047 0.000 1.164 199 A CA 1.388 53.458 52.037 0.054 0.000 0.643 199 A CB -0.153 18.878 19.000 0.053 0.000 0.806 199 A HN 0.730 nan 8.150 nan 0.000 0.451 200 S N -3.886 111.850 115.700 0.061 0.000 2.671 200 S HA 0.275 4.745 4.470 -0.000 0.000 0.270 200 S C 0.233 174.870 174.600 0.060 0.000 1.166 200 S CA 0.183 58.413 58.200 0.049 0.000 0.868 200 S CB 0.538 63.764 63.200 0.044 0.000 1.190 200 S HN 0.156 nan 8.310 nan 0.000 0.494 201 Q N -0.044 119.781 119.800 0.042 0.000 2.187 201 Q HA 0.007 4.347 4.340 -0.000 0.000 0.199 201 Q C 2.062 178.107 176.000 0.075 0.000 0.957 201 Q CA 1.716 57.539 55.803 0.035 0.000 0.857 201 Q CB -0.262 28.473 28.738 -0.005 0.000 0.929 201 Q HN 0.789 nan 8.270 nan 0.000 0.453 202 V N -1.477 118.496 119.914 0.098 0.000 2.548 202 V HA -0.169 3.951 4.120 -0.000 0.000 0.249 202 V C 1.408 177.679 176.094 0.294 0.000 1.055 202 V CA 2.033 64.447 62.300 0.190 0.000 1.065 202 V CB -0.415 31.488 31.823 0.134 0.000 0.681 202 V HN 0.233 nan 8.190 nan 0.000 0.462 203 D N -0.111 120.409 120.400 0.200 0.000 2.149 203 D HA -0.085 4.555 4.640 -0.000 0.000 0.201 203 D C 2.252 178.690 176.300 0.230 0.000 0.972 203 D CA 1.532 55.660 54.000 0.213 0.000 0.835 203 D CB -0.031 40.859 40.800 0.150 0.000 0.966 203 D HN 0.385 nan 8.370 nan 0.000 0.476 204 M N 0.714 120.419 119.600 0.175 0.000 2.099 204 M HA -0.096 4.384 4.480 -0.000 0.000 0.262 204 M C 2.502 178.881 176.300 0.131 0.000 1.067 204 M CA 0.732 56.120 55.300 0.147 0.000 1.124 204 M CB -0.834 31.823 32.600 0.094 0.000 1.353 204 M HN -0.059 nan 8.290 nan 0.000 0.410 205 V N -0.456 119.544 119.914 0.143 0.000 2.427 205 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 205 V C 2.226 178.398 176.094 0.129 0.000 1.051 205 V CA 1.645 64.032 62.300 0.144 0.000 1.048 205 V CB -0.763 31.165 31.823 0.174 0.000 0.666 205 V HN 0.464 nan 8.190 nan 0.000 0.456 206 Y N 1.236 121.566 120.300 0.050 0.000 2.081 206 Y HA -0.265 4.285 4.550 -0.000 0.000 0.280 206 Y C 2.970 178.713 175.900 -0.262 0.000 1.163 206 Y CA 2.550 60.483 58.100 -0.278 0.000 1.135 206 Y CB -0.712 37.639 38.460 -0.182 0.000 0.970 206 Y HN 0.367 nan 8.280 nan 0.000 0.498 207 S N -0.419 115.285 115.700 0.006 0.000 2.370 207 S HA -0.260 4.210 4.470 -0.000 0.000 0.226 207 S C 2.081 176.638 174.600 -0.072 0.000 1.033 207 S CA 1.751 59.930 58.200 -0.035 0.000 1.011 207 S CB -0.837 62.398 63.200 0.060 0.000 0.852 207 S HN 0.753 nan 8.310 nan 0.000 0.457 208 D N 0.338 120.734 120.400 -0.007 0.000 2.097 208 D HA -0.101 4.539 4.640 -0.000 0.000 0.195 208 D C 2.079 178.364 176.300 -0.026 0.000 0.989 208 D CA 1.029 55.057 54.000 0.048 0.000 0.827 208 D CB -0.073 40.808 40.800 0.134 0.000 0.966 208 D HN 0.314 nan 8.370 nan 0.000 0.456 209 L N 0.959 122.100 121.223 -0.138 0.000 2.012 209 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 209 L C 2.795 179.469 176.870 -0.325 0.000 1.073 209 L CA 0.981 55.662 54.840 -0.265 0.000 0.748 209 L CB -1.376 40.419 42.059 -0.442 0.000 0.891 209 L HN 0.055 nan 8.230 nan 0.000 0.431 210 V N 0.079 119.722 119.914 -0.451 0.000 2.427 210 V HA -0.162 3.958 4.120 -0.000 0.000 0.248 210 V C 2.673 178.694 176.094 -0.122 0.000 1.051 210 V CA 1.630 63.715 62.300 -0.358 0.000 1.048 210 V CB -1.246 30.283 31.823 -0.490 0.000 0.666 210 V HN 0.555 nan 8.190 nan 0.000 0.456 211 G N 1.376 110.144 108.800 -0.052 0.000 2.462 211 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.220 211 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.220 211 G C 1.309 176.223 174.900 0.024 0.000 1.121 211 G CA 0.634 45.759 45.100 0.043 0.000 0.758 211 G HN 0.644 nan 8.290 nan 0.000 0.559 212 R N -0.057 120.432 120.500 -0.018 0.000 2.702 212 R HA 0.378 4.718 4.340 -0.000 0.000 0.314 212 R C 1.078 177.352 176.300 -0.043 0.000 1.152 212 R CA 0.288 56.383 56.100 -0.009 0.000 1.097 212 R CB -0.324 29.983 30.300 0.012 0.000 1.343 212 R HN 0.318 nan 8.270 nan 0.000 0.575 213 G N 0.691 109.455 108.800 -0.060 0.000 2.137 213 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.237 213 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.237 213 G C -0.012 174.787 174.900 -0.168 0.000 1.002 213 G CA -0.025 45.028 45.100 -0.078 0.000 0.702 213 G HN 0.468 nan 8.290 nan 0.000 0.515 214 C N 1.213 120.358 119.300 -0.258 0.000 2.341 214 C HA 0.677 5.137 4.460 -0.000 0.000 0.338 214 C C 0.754 175.355 174.990 -0.649 0.000 1.257 214 C CA -1.300 57.505 59.018 -0.354 0.000 1.883 214 C CB 0.713 28.269 27.740 -0.307 0.000 2.334 214 C HN 0.388 nan 8.230 nan 0.000 0.524 215 I N 3.990 124.148 120.570 -0.687 0.000 2.322 215 I HA 0.210 4.380 4.170 -0.000 0.000 0.292 215 I C 0.086 175.800 176.117 -0.671 0.000 1.060 215 I CA 0.222 60.827 61.300 -1.158 0.000 1.309 215 I CB 0.406 37.906 38.000 -0.833 0.000 1.415 215 I HN 0.365 nan 8.210 nan 0.000 0.492 216 V N 7.762 127.218 119.914 -0.764 0.000 2.370 216 V HA 0.456 4.576 4.120 -0.000 0.000 0.283 216 V C 0.362 176.486 176.094 0.050 0.000 1.023 216 V CA -0.793 61.313 62.300 -0.323 0.000 0.857 216 V CB 1.591 33.014 31.823 -0.665 0.000 0.985 216 V HN 0.564 nan 8.190 nan 0.000 0.443 217 K N 1.443 121.961 120.400 0.197 0.000 2.350 217 K HA 0.502 4.822 4.320 -0.000 0.000 0.241 217 K C 0.009 176.826 176.600 0.362 0.000 0.994 217 K CA -0.698 55.764 56.287 0.291 0.000 0.839 217 K CB 2.195 34.892 32.500 0.328 0.000 1.244 217 K HN 0.675 nan 8.250 nan 0.000 0.443 218 T N -0.516 114.237 114.554 0.332 0.000 2.940 218 T HA 0.196 4.546 4.350 -0.000 0.000 0.309 218 T C 0.944 175.855 174.700 0.352 0.000 1.056 218 T CA 0.511 62.820 62.100 0.348 0.000 1.137 218 T CB 0.149 69.169 68.868 0.253 0.000 0.976 218 T HN 0.630 nan 8.240 nan 0.000 0.547 219 G N 2.824 111.820 108.800 0.326 0.000 3.596 219 G HA2 0.131 4.091 3.960 -0.000 0.000 0.274 219 G HA3 0.131 4.091 3.960 -0.000 0.000 0.274 219 G C 0.788 175.866 174.900 0.296 0.000 1.007 219 G CA -0.330 44.958 45.100 0.314 0.000 0.825 219 G HN 0.766 nan 8.290 nan 0.000 0.508 220 F N 2.031 122.055 119.950 0.123 0.000 2.202 220 F HA -0.071 4.456 4.527 -0.000 0.000 0.301 220 F C 2.265 178.085 175.800 0.034 0.000 1.082 220 F CA 1.373 59.406 58.000 0.054 0.000 1.313 220 F CB 0.379 39.397 39.000 0.029 0.000 1.024 220 F HN 0.032 nan 8.300 nan 0.000 0.495 221 K N -0.431 120.051 120.400 0.137 0.000 2.147 221 K HA -0.149 4.171 4.320 -0.000 0.000 0.205 221 K C 1.080 177.504 176.600 -0.293 0.000 1.049 221 K CA 1.571 57.782 56.287 -0.126 0.000 0.936 221 K CB -0.725 31.601 32.500 -0.291 0.000 0.722 221 K HN 0.435 nan 8.250 nan 0.000 0.446 222 Y N -0.943 119.308 120.300 -0.082 0.000 2.485 222 Y HA 0.303 4.853 4.550 -0.000 0.000 0.260 222 Y C 1.302 177.109 175.900 -0.155 0.000 1.173 222 Y CA -0.070 57.971 58.100 -0.100 0.000 1.252 222 Y CB 0.363 38.785 38.460 -0.064 0.000 1.123 222 Y HN 0.155 nan 8.280 nan 0.000 0.524 223 G N -0.012 108.716 108.800 -0.119 0.000 2.179 223 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.260 223 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.260 223 G C 0.254 175.070 174.900 -0.139 0.000 0.977 223 G CA 0.026 45.015 45.100 -0.184 0.000 0.641 223 G HN 0.676 nan 8.290 nan 0.000 0.533 224 A N -0.655 122.109 122.820 -0.093 0.000 2.330 224 A HA 0.798 5.118 4.320 -0.000 0.000 0.329 224 A C 0.917 178.410 177.584 -0.151 0.000 1.135 224 A CA 0.411 52.364 52.037 -0.139 0.000 0.817 224 A CB 0.664 19.568 19.000 -0.160 0.000 1.269 224 A HN 0.196 nan 8.150 nan 0.000 0.469 225 N N -0.515 117.987 118.700 -0.330 0.000 2.043 225 N HA 0.001 4.741 4.740 -0.000 0.000 0.193 225 N C -0.224 175.005 175.510 -0.469 0.000 1.037 225 N CA 2.439 55.151 53.050 -0.564 0.000 0.851 225 N CB -0.292 37.509 38.487 -1.142 0.000 1.027 225 N HN 0.650 nan 8.380 nan 0.000 0.422 226 F N -1.930 118.072 119.950 0.086 0.000 2.685 226 F HA 0.502 5.029 4.527 -0.000 0.000 0.315 226 F C -0.806 175.011 175.800 0.029 0.000 1.126 226 F CA -1.626 56.436 58.000 0.104 0.000 0.950 226 F CB 1.217 40.304 39.000 0.145 0.000 1.360 226 F HN -0.244 nan 8.300 nan 0.000 0.469 227 R N 0.513 121.177 120.500 0.274 0.000 2.445 227 R HA 0.859 5.199 4.340 -0.000 0.000 0.308 227 R C -2.061 174.274 176.300 0.059 0.000 0.961 227 R CA -0.825 55.307 56.100 0.053 0.000 0.862 227 R CB 1.791 32.067 30.300 -0.040 0.000 1.144 227 R HN 0.522 nan 8.270 nan 0.000 0.447 228 V N 4.061 123.951 119.914 -0.039 0.000 2.435 228 V HA 0.306 4.426 4.120 -0.000 0.000 0.290 228 V C -0.993 174.981 176.094 -0.200 0.000 1.030 228 V CA -0.743 61.525 62.300 -0.054 0.000 0.881 228 V CB 0.975 32.796 31.823 -0.004 0.000 0.983 228 V HN 0.612 nan 8.190 nan 0.000 0.445 229 Y N 4.585 124.763 120.300 -0.203 0.000 2.335 229 Y HA 0.430 4.980 4.550 -0.000 0.000 0.339 229 Y C 0.923 176.677 175.900 -0.243 0.000 0.987 229 Y CA -0.792 57.185 58.100 -0.206 0.000 1.140 229 Y CB 1.241 39.598 38.460 -0.171 0.000 1.173 229 Y HN 0.478 nan 8.280 nan 0.000 0.486 230 L N 2.557 123.702 121.223 -0.130 0.000 2.492 230 L HA 0.223 4.563 4.340 -0.000 0.000 0.223 230 L C 1.089 177.910 176.870 -0.081 0.000 1.132 230 L CA 0.410 55.163 54.840 -0.146 0.000 0.850 230 L CB -0.134 41.796 42.059 -0.216 0.000 0.966 230 L HN 0.767 nan 8.230 nan 0.000 0.454 231 G N -0.892 107.893 108.800 -0.026 0.000 2.660 231 G HA2 0.420 4.380 3.960 -0.000 0.000 0.294 231 G HA3 0.420 4.380 3.960 -0.000 0.000 0.294 231 G C 0.118 175.048 174.900 0.049 0.000 1.369 231 G CA -0.634 44.465 45.100 -0.001 0.000 0.912 231 G HN -0.017 nan 8.290 nan 0.000 0.479 232 R N -0.363 120.169 120.500 0.053 0.000 2.115 232 R HA 0.108 4.448 4.340 -0.000 0.000 0.226 232 R C 0.505 176.807 176.300 0.003 0.000 1.100 232 R CA 1.349 57.500 56.100 0.084 0.000 0.980 232 R CB 0.058 30.334 30.300 -0.041 0.000 0.875 232 R HN 0.353 nan 8.270 nan 0.000 0.445 233 D N 0.363 120.751 120.400 -0.021 0.000 2.525 233 D HA 0.156 4.796 4.640 -0.000 0.000 0.229 233 D C -0.570 175.722 176.300 -0.013 0.000 1.202 233 D CA 0.080 54.060 54.000 -0.033 0.000 0.828 233 D CB 0.535 41.302 40.800 -0.056 0.000 1.008 233 D HN 0.104 nan 8.370 nan 0.000 0.493 234 S N 1.427 117.146 115.700 0.032 0.000 2.955 234 S HA 0.048 4.518 4.470 -0.000 0.000 0.294 234 S C 1.370 176.000 174.600 0.048 0.000 1.198 234 S CA -0.431 57.789 58.200 0.033 0.000 1.008 234 S CB 1.151 64.380 63.200 0.048 0.000 1.279 234 S HN 0.050 nan 8.310 nan 0.000 0.508 235 Q N 1.748 121.486 119.800 -0.103 0.000 2.315 235 Q HA -0.149 4.191 4.340 -0.000 0.000 0.213 235 Q C 0.213 175.913 176.000 -0.500 0.000 0.994 235 Q CA 1.770 57.377 55.803 -0.327 0.000 0.906 235 Q CB -0.132 28.285 28.738 -0.535 0.000 0.918 235 Q HN 0.672 nan 8.270 nan 0.000 0.427 236 H N -2.074 117.035 119.070 0.066 0.000 2.679 236 H HA 0.593 5.149 4.556 -0.000 0.000 0.360 236 H C -0.861 174.263 175.328 -0.340 0.000 1.105 236 H CA -0.949 55.058 56.048 -0.069 0.000 1.196 236 H CB 1.262 30.986 29.762 -0.062 0.000 1.636 236 H HN 0.069 nan 8.280 nan 0.000 0.531 237 A N 2.906 125.324 122.820 -0.670 0.000 2.524 237 A HA 0.027 4.347 4.320 -0.000 0.000 0.250 237 A C 1.369 178.683 177.584 -0.451 0.000 1.078 237 A CA -0.281 51.181 52.037 -0.959 0.000 0.761 237 A CB 0.178 18.524 19.000 -1.090 0.000 1.012 237 A HN 0.774 nan 8.150 nan 0.000 0.500 238 E N 2.265 122.209 120.200 -0.427 0.000 2.481 238 E HA -0.012 4.338 4.350 -0.000 0.000 0.195 238 E C -0.543 175.887 176.600 -0.283 0.000 1.047 238 E CA 0.763 56.935 56.400 -0.380 0.000 0.867 238 E CB -0.104 29.295 29.700 -0.502 0.000 0.858 238 E HN 0.789 nan 8.360 nan 0.000 0.513 239 Y N -0.435 119.728 120.300 -0.228 0.000 2.553 239 Y HA 0.505 5.055 4.550 -0.000 0.000 0.347 239 Y C -0.802 174.963 175.900 -0.224 0.000 1.019 239 Y CA -1.580 56.399 58.100 -0.202 0.000 1.032 239 Y CB 1.900 40.253 38.460 -0.178 0.000 1.284 239 Y HN -0.135 nan 8.280 nan 0.000 0.466 240 L N 2.757 123.955 121.223 -0.042 0.000 2.372 240 L HA 0.534 4.874 4.340 -0.000 0.000 0.274 240 L C -1.030 175.745 176.870 -0.158 0.000 0.988 240 L CA -0.561 54.194 54.840 -0.142 0.000 0.833 240 L CB 1.687 43.603 42.059 -0.238 0.000 1.236 240 L HN 0.344 nan 8.230 nan 0.000 0.410 241 V N 2.245 122.120 119.914 -0.065 0.000 2.547 241 V HA 0.728 4.848 4.120 -0.000 0.000 0.299 241 V C -0.052 175.908 176.094 -0.223 0.000 1.040 241 V CA -0.549 61.704 62.300 -0.078 0.000 0.913 241 V CB 1.818 33.769 31.823 0.213 0.000 0.992 241 V HN 0.736 nan 8.190 nan 0.000 0.449 242 S N 3.094 118.623 115.700 -0.285 0.000 2.672 242 S HA 0.573 5.043 4.470 -0.000 0.000 0.291 242 S C -0.864 173.673 174.600 -0.104 0.000 1.145 242 S CA -0.481 57.562 58.200 -0.262 0.000 1.013 242 S CB 1.540 64.565 63.200 -0.293 0.000 1.017 242 S HN 0.469 nan 8.310 nan 0.000 0.487 243 V N 6.494 126.333 119.914 -0.124 0.000 2.470 243 V HA 0.259 4.379 4.120 -0.000 0.000 0.276 243 V C 0.601 176.682 176.094 -0.021 0.000 1.040 243 V CA 0.065 62.326 62.300 -0.066 0.000 1.008 243 V CB 0.846 32.626 31.823 -0.071 0.000 0.990 243 V HN 0.896 nan 8.190 nan 0.000 0.477 244 M N 7.538 127.131 119.600 -0.011 0.000 2.146 244 M HA 0.310 4.790 4.480 -0.000 0.000 0.352 244 M C -2.291 173.992 176.300 -0.028 0.000 1.343 244 M CA -1.517 53.789 55.300 0.009 0.000 1.115 244 M CB 1.341 33.979 32.600 0.064 0.000 1.657 244 M HN 0.405 nan 8.290 nan 0.000 0.471 245 P HA -0.007 nan 4.420 nan 0.000 0.268 245 P C 0.251 177.544 177.300 -0.012 0.000 1.205 245 P CA -0.090 62.996 63.100 -0.022 0.000 0.771 245 P CB 0.474 32.158 31.700 -0.027 0.000 0.858 246 E N 1.679 121.878 120.200 -0.002 0.000 2.271 246 E HA -0.223 4.127 4.350 -0.000 0.000 0.209 246 E C 0.425 177.036 176.600 0.018 0.000 1.046 246 E CA 1.713 58.124 56.400 0.018 0.000 0.840 246 E CB -0.161 29.549 29.700 0.017 0.000 0.738 246 E HN 0.719 nan 8.360 nan 0.000 0.470 247 E N -0.459 119.739 120.200 -0.002 0.000 2.390 247 E HA 0.547 4.897 4.350 -0.000 0.000 0.277 247 E C -0.412 176.162 176.600 -0.043 0.000 0.939 247 E CA -0.844 55.548 56.400 -0.013 0.000 0.769 247 E CB 2.339 32.039 29.700 0.000 0.000 1.251 247 E HN 0.049 nan 8.360 nan 0.000 0.450 248 E N 0.628 120.785 120.200 -0.071 0.000 2.429 248 E HA 0.494 4.844 4.350 -0.000 0.000 0.277 248 E C -1.348 175.149 176.600 -0.171 0.000 1.130 248 E CA -1.156 55.169 56.400 -0.126 0.000 0.875 248 E CB 0.769 30.367 29.700 -0.170 0.000 1.443 248 E HN 0.342 nan 8.360 nan 0.000 0.444 249 R N 0.197 120.510 120.500 -0.311 0.000 2.573 249 R HA 0.264 4.604 4.340 -0.000 0.000 0.272 249 R C 0.353 176.378 176.300 -0.459 0.000 1.009 249 R CA -0.427 55.459 56.100 -0.356 0.000 1.059 249 R CB 0.223 30.266 30.300 -0.429 0.000 1.112 249 R HN 0.695 nan 8.270 nan 0.000 0.517 250 W N 2.838 123.903 121.300 -0.391 0.000 2.374 250 W HA -0.260 4.400 4.660 -0.000 0.000 0.288 250 W C 0.928 177.259 176.519 -0.314 0.000 1.218 250 W CA 1.615 58.756 57.345 -0.341 0.000 1.245 250 W CB 0.062 29.382 29.460 -0.232 0.000 1.126 250 W HN 0.811 nan 8.180 nan 0.000 0.545 251 Y N 0.352 120.545 120.300 -0.177 0.000 2.333 251 Y HA -0.117 4.433 4.550 -0.000 0.000 0.290 251 Y C 2.380 178.097 175.900 -0.304 0.000 1.144 251 Y CA 1.576 59.535 58.100 -0.235 0.000 1.228 251 Y CB -1.469 36.956 38.460 -0.058 0.000 0.985 251 Y HN -0.265 nan 8.280 nan 0.000 0.542 252 S N 0.952 116.295 115.700 -0.596 0.000 2.402 252 S HA -0.074 4.396 4.470 -0.000 0.000 0.229 252 S C 1.911 176.294 174.600 -0.360 0.000 1.021 252 S CA 1.509 59.504 58.200 -0.343 0.000 0.974 252 S CB -0.412 62.555 63.200 -0.388 0.000 0.800 252 S HN 0.513 nan 8.310 nan 0.000 0.484 253 I N 0.693 120.864 120.570 -0.666 0.000 2.406 253 I HA -0.082 4.088 4.170 -0.000 0.000 0.249 253 I C 2.617 178.229 176.117 -0.842 0.000 1.122 253 I CA 0.782 61.582 61.300 -0.833 0.000 1.431 253 I CB -0.294 36.954 38.000 -1.254 0.000 1.087 253 I HN 0.283 nan 8.210 nan 0.000 0.424 254 S N 0.827 115.873 115.700 -1.090 0.000 2.368 254 S HA -0.184 4.286 4.470 -0.000 0.000 0.224 254 S C 2.322 176.727 174.600 -0.326 0.000 1.029 254 S CA 1.158 58.871 58.200 -0.811 0.000 0.988 254 S CB -0.196 62.643 63.200 -0.601 0.000 0.838 254 S HN 0.264 nan 8.310 nan 0.000 0.462 255 R N 0.877 121.242 120.500 -0.225 0.000 2.075 255 R HA -0.026 4.314 4.340 -0.000 0.000 0.232 255 R C 2.361 178.616 176.300 -0.076 0.000 1.126 255 R CA 1.812 57.860 56.100 -0.087 0.000 0.963 255 R CB -1.493 28.789 30.300 -0.030 0.000 0.858 255 R HN 0.494 nan 8.270 nan 0.000 0.435 256 G N 0.387 109.137 108.800 -0.084 0.000 2.442 256 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.219 256 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.219 256 G C 1.557 176.408 174.900 -0.081 0.000 1.141 256 G CA 1.055 46.119 45.100 -0.061 0.000 0.763 256 G HN 0.260 nan 8.290 nan 0.000 0.554 257 V N 0.782 120.641 119.914 -0.091 0.000 2.427 257 V HA -0.168 3.952 4.120 -0.000 0.000 0.248 257 V C 2.894 178.995 176.094 0.011 0.000 1.051 257 V CA 1.958 64.231 62.300 -0.046 0.000 1.048 257 V CB -0.490 31.294 31.823 -0.065 0.000 0.666 257 V HN 0.347 nan 8.190 nan 0.000 0.456 258 R N -0.155 120.354 120.500 0.014 0.000 2.062 258 R HA -0.066 4.274 4.340 -0.000 0.000 0.229 258 R C 2.329 178.638 176.300 0.015 0.000 1.128 258 R CA 1.269 57.389 56.100 0.034 0.000 0.960 258 R CB -0.760 29.561 30.300 0.036 0.000 0.855 258 R HN 0.400 nan 8.270 nan 0.000 0.432 259 V N 1.722 121.637 119.914 0.002 0.000 2.252 259 V HA -0.305 3.815 4.120 -0.000 0.000 0.249 259 V C 2.591 178.687 176.094 0.003 0.000 1.056 259 V CA 2.170 64.479 62.300 0.016 0.000 1.022 259 V CB -0.843 30.989 31.823 0.014 0.000 0.641 259 V HN 0.433 nan 8.190 nan 0.000 0.445 260 A N -0.992 121.803 122.820 -0.042 0.000 1.902 260 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 260 A C 2.546 180.104 177.584 -0.044 0.000 1.181 260 A CA 2.290 54.280 52.037 -0.079 0.000 0.623 260 A CB -0.779 18.162 19.000 -0.100 0.000 0.818 260 A HN 0.493 nan 8.150 nan 0.000 0.443 261 S N 0.185 115.879 115.700 -0.010 0.000 2.383 261 S HA -0.137 4.333 4.470 -0.000 0.000 0.227 261 S C 2.201 176.803 174.600 0.004 0.000 1.026 261 S CA 1.839 60.043 58.200 0.007 0.000 0.981 261 S CB -0.514 62.705 63.200 0.032 0.000 0.818 261 S HN 0.873 nan 8.310 nan 0.000 0.472 262 S N 0.722 116.428 115.700 0.011 0.000 2.507 262 S HA -0.015 4.455 4.470 -0.000 0.000 0.235 262 S C 1.091 175.697 174.600 0.010 0.000 0.988 262 S CA 0.778 58.987 58.200 0.015 0.000 0.944 262 S CB -0.284 62.932 63.200 0.027 0.000 0.762 262 S HN 0.760 nan 8.310 nan 0.000 0.526 263 V N -2.593 117.320 119.914 -0.001 0.000 2.909 263 V HA 0.597 4.717 4.120 -0.000 0.000 0.362 263 V C 0.196 176.250 176.094 -0.066 0.000 1.356 263 V CA -0.572 61.718 62.300 -0.018 0.000 1.195 263 V CB -0.701 31.142 31.823 0.034 0.000 1.256 263 V HN 0.343 nan 8.190 nan 0.000 0.567 264 R N 1.330 121.800 120.500 -0.051 0.000 3.022 264 R HA -0.217 4.123 4.340 -0.000 0.000 0.248 264 R C -0.464 175.796 176.300 -0.067 0.000 0.874 264 R CA 1.182 57.251 56.100 -0.051 0.000 0.626 264 R CB -1.980 28.285 30.300 -0.058 0.000 1.255 264 R HN 0.843 nan 8.270 nan 0.000 0.496 265 K N 0.236 120.598 120.400 -0.062 0.000 2.509 265 K HA 0.461 4.781 4.320 -0.000 0.000 0.266 265 K C -0.826 175.765 176.600 -0.016 0.000 0.987 265 K CA -0.806 55.442 56.287 -0.064 0.000 0.868 265 K CB 1.937 34.349 32.500 -0.146 0.000 1.421 265 K HN 0.128 nan 8.250 nan 0.000 0.444 266 T N 1.761 116.347 114.554 0.055 0.000 2.767 266 T HA 0.264 4.614 4.350 -0.000 0.000 0.284 266 T C -0.401 174.258 174.700 -0.068 0.000 0.973 266 T CA -0.539 61.585 62.100 0.041 0.000 0.996 266 T CB 0.590 69.536 68.868 0.131 0.000 0.927 266 T HN 0.322 nan 8.240 nan 0.000 0.456 267 M N 5.669 125.199 119.600 -0.118 0.000 2.194 267 M HA 0.329 4.809 4.480 -0.000 0.000 0.347 267 M C -1.175 174.941 176.300 -0.307 0.000 1.439 267 M CA -0.674 54.480 55.300 -0.243 0.000 1.131 267 M CB -0.396 32.074 32.600 -0.217 0.000 1.733 267 M HN 0.382 nan 8.290 nan 0.000 0.467 268 I N 6.287 126.614 120.570 -0.404 0.000 2.441 268 I HA 0.269 4.439 4.170 -0.000 0.000 0.295 268 I C -1.190 174.686 176.117 -0.401 0.000 0.994 268 I CA -0.565 60.542 61.300 -0.320 0.000 1.144 268 I CB 1.169 38.982 38.000 -0.311 0.000 1.314 268 I HN 0.570 nan 8.210 nan 0.000 0.445 269 Y N 3.825 124.133 120.300 0.013 0.000 2.328 269 Y HA 0.656 5.206 4.550 -0.000 0.000 0.333 269 Y C 0.429 176.421 175.900 0.153 0.000 0.958 269 Y CA -0.585 57.549 58.100 0.056 0.000 1.167 269 Y CB 1.937 40.425 38.460 0.047 0.000 1.151 269 Y HN 0.663 nan 8.280 nan 0.000 0.470 270 A N 2.174 125.054 122.820 0.100 0.000 2.322 270 A HA 0.916 5.236 4.320 -0.000 0.000 0.327 270 A C -0.368 176.889 177.584 -0.545 0.000 1.134 270 A CA -0.403 51.500 52.037 -0.223 0.000 0.831 270 A CB 1.839 20.749 19.000 -0.149 0.000 1.288 270 A HN 0.594 nan 8.150 nan 0.000 0.472 271 S N -0.736 114.431 115.700 -0.887 0.000 2.643 271 S HA 0.480 4.950 4.470 -0.000 0.000 0.266 271 S C -1.913 172.357 174.600 -0.550 0.000 1.130 271 S CA -0.556 57.184 58.200 -0.767 0.000 0.817 271 S CB 0.691 63.212 63.200 -1.131 0.000 1.107 271 S HN 0.639 nan 8.310 nan 0.000 0.471 272 I N 3.615 124.009 120.570 -0.293 0.000 2.307 272 I HA 0.309 4.479 4.170 -0.000 0.000 0.287 272 I C -1.002 175.096 176.117 -0.031 0.000 1.054 272 I CA -0.213 61.005 61.300 -0.137 0.000 1.218 272 I CB 0.329 38.283 38.000 -0.077 0.000 1.398 272 I HN 0.684 nan 8.210 nan 0.000 0.475 273 Y N 6.505 126.743 120.300 -0.104 0.000 2.335 273 Y HA 0.288 4.838 4.550 -0.000 0.000 0.338 273 Y C 0.760 176.677 175.900 0.028 0.000 0.977 273 Y CA -0.945 57.167 58.100 0.019 0.000 1.114 273 Y CB 0.934 39.495 38.460 0.168 0.000 1.182 273 Y HN 0.531 nan 8.280 nan 0.000 0.463 274 K N 4.803 124.923 120.400 -0.465 0.000 3.156 274 K HA -0.384 3.936 4.320 -0.000 0.000 0.266 274 K C 0.066 176.594 176.600 -0.120 0.000 0.966 274 K CA 1.205 57.291 56.287 -0.334 0.000 0.719 274 K CB -1.231 31.021 32.500 -0.412 0.000 1.333 274 K HN 0.892 nan 8.250 nan 0.000 0.468 275 N N -0.093 118.560 118.700 -0.078 0.000 2.815 275 N HA -0.174 4.566 4.740 -0.000 0.000 0.249 275 N C -1.350 174.160 175.510 0.000 0.000 1.114 275 N CA 1.961 54.993 53.050 -0.030 0.000 0.717 275 N CB -0.274 38.198 38.487 -0.024 0.000 1.074 275 N HN 0.673 nan 8.380 nan 0.000 0.555 276 E N -1.321 118.884 120.200 0.009 0.000 2.392 276 E HA 0.408 4.758 4.350 -0.000 0.000 0.279 276 E C -1.025 175.562 176.600 -0.022 0.000 0.964 276 E CA -0.950 55.465 56.400 0.025 0.000 0.777 276 E CB 1.999 31.743 29.700 0.073 0.000 1.249 276 E HN -0.038 nan 8.360 nan 0.000 0.449 277 V N 3.185 123.062 119.914 -0.063 0.000 2.408 277 V HA 0.306 4.426 4.120 -0.000 0.000 0.267 277 V C -0.109 175.786 176.094 -0.332 0.000 1.047 277 V CA -0.018 62.145 62.300 -0.228 0.000 0.937 277 V CB 0.159 31.858 31.823 -0.206 0.000 0.999 277 V HN 0.486 nan 8.190 nan 0.000 0.472 278 R N 4.437 124.671 120.500 -0.444 0.000 2.807 278 R HA 0.671 5.011 4.340 -0.000 0.000 0.276 278 R C -1.764 174.235 176.300 -0.501 0.000 0.979 278 R CA -0.841 55.056 56.100 -0.339 0.000 0.928 278 R CB 1.936 32.259 30.300 0.038 0.000 1.191 278 R HN 0.529 nan 8.270 nan 0.000 0.471 279 Y N -0.459 119.812 120.300 -0.049 0.000 2.485 279 Y HA 0.542 5.092 4.550 -0.000 0.000 0.345 279 Y C -0.240 175.640 175.900 -0.033 0.000 0.998 279 Y CA -1.102 56.987 58.100 -0.017 0.000 1.059 279 Y CB 2.475 40.839 38.460 -0.160 0.000 1.234 279 Y HN 0.152 nan 8.280 nan 0.000 0.461 280 V N 2.205 122.239 119.914 0.200 0.000 2.577 280 V HA 0.754 4.874 4.120 -0.000 0.000 0.303 280 V C -0.539 175.574 176.094 0.031 0.000 1.042 280 V CA -1.010 61.308 62.300 0.030 0.000 0.872 280 V CB 1.561 33.317 31.823 -0.111 0.000 0.998 280 V HN 0.899 nan 8.190 nan 0.000 0.423 281 A N 6.043 128.846 122.820 -0.028 0.000 2.290 281 A HA 0.825 5.145 4.320 -0.000 0.000 0.310 281 A C -0.816 176.783 177.584 0.025 0.000 1.202 281 A CA -0.452 51.560 52.037 -0.041 0.000 0.837 281 A CB 0.571 19.517 19.000 -0.089 0.000 1.139 281 A HN 0.648 nan 8.150 nan 0.000 0.509 282 L N 2.786 124.037 121.223 0.047 0.000 2.280 282 L HA 0.483 4.823 4.340 -0.000 0.000 0.287 282 L C -0.145 176.798 176.870 0.120 0.000 1.023 282 L CA 0.104 54.994 54.840 0.083 0.000 0.819 282 L CB 0.934 42.999 42.059 0.009 0.000 1.212 282 L HN 0.789 nan 8.230 nan 0.000 0.420 283 K N 3.237 123.758 120.400 0.200 0.000 2.427 283 K HA 0.555 4.875 4.320 -0.000 0.000 0.252 283 K C -0.630 176.137 176.600 0.278 0.000 0.931 283 K CA -1.052 55.357 56.287 0.205 0.000 0.793 283 K CB 2.708 35.290 32.500 0.136 0.000 1.211 283 K HN 0.350 nan 8.250 nan 0.000 0.426 284 R N 0.664 121.307 120.500 0.237 0.000 2.643 284 R HA 0.190 4.530 4.340 -0.000 0.000 0.270 284 R C -0.255 176.096 176.300 0.085 0.000 1.061 284 R CA -0.309 55.856 56.100 0.108 0.000 1.107 284 R CB 0.303 30.620 30.300 0.028 0.000 0.999 284 R HN 0.235 nan 8.270 nan 0.000 0.460 285 V N 2.937 122.877 119.914 0.044 0.000 2.472 285 V HA 0.240 4.360 4.120 -0.000 0.000 0.290 285 V C 0.640 176.736 176.094 0.003 0.000 1.037 285 V CA -0.462 61.874 62.300 0.060 0.000 0.908 285 V CB 1.765 33.636 31.823 0.080 0.000 0.985 285 V HN 0.747 nan 8.190 nan 0.000 0.454 286 K N 1.268 121.680 120.400 0.021 0.000 2.447 286 K HA 0.159 4.479 4.320 -0.000 0.000 0.205 286 K C 0.130 176.737 176.600 0.012 0.000 1.059 286 K CA 0.252 56.543 56.287 0.007 0.000 1.065 286 K CB 0.474 32.983 32.500 0.015 0.000 0.885 286 K HN 0.891 nan 8.250 nan 0.000 0.545 287 D N -0.505 119.907 120.400 0.021 0.000 2.395 287 D HA 0.046 4.686 4.640 -0.000 0.000 0.213 287 D C 1.035 177.358 176.300 0.037 0.000 1.110 287 D CA -0.075 53.947 54.000 0.036 0.000 0.835 287 D CB 0.391 41.227 40.800 0.060 0.000 0.965 287 D HN -0.038 nan 8.370 nan 0.000 0.505 288 I N 0.390 120.948 120.570 -0.021 0.000 4.312 288 I HA 0.146 4.316 4.170 -0.000 0.000 0.324 288 I C 0.497 176.576 176.117 -0.064 0.000 1.298 288 I CA -0.101 61.160 61.300 -0.065 0.000 1.231 288 I CB -0.149 37.676 38.000 -0.291 0.000 1.152 288 I HN -0.041 nan 8.210 nan 0.000 0.421 289 I N 0.000 120.540 120.570 -0.050 0.000 2.984 289 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 289 I CA 0.000 61.278 61.300 -0.037 0.000 1.566 289 I CB 0.000 37.994 38.000 -0.009 0.000 1.214 289 I HN 0.000 nan 8.210 nan 0.000 0.494