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 1gsa_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIKLGIVMDP IANINIKKDS SFAMLLEAQR RGYELHYMEM GDLYLINGEA DATA SEQUENCE RAHTRTLNVK QNYEEWFSFV GEQDLPLADL DVILMRKDPP FDTEFIYATY DATA SEQUENCE ILERAEEKGT LIVNKPQSLR DCNEKLFTAW FSDLTPETLV TRNKAQLKAF DATA SEQUENCE WEKHSDIILK PLDGMGGASI FRVKEGDPNL GVIAETLTEH GTRYCMAQNY DATA SEQUENCE LPAIKDGDKR VLVVDGEPVP YCLARIPQGG ETRGNLAAGG RGEPRPLTES DATA SEQUENCE DWKIARQIGP TLKEKGLIFV GLDIIGDRLT EINVTSPTCI REIEAEFPVS DATA SEQUENCE ITGMLMDAIE ARLQ 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 0.000 176.259 176.300 -0.068 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.628 32.600 0.047 0.000 1.302 2 I N 1.777 122.240 120.570 -0.178 0.000 2.519 2 I HA 0.292 4.462 4.170 -0.001 0.000 0.287 2 I C 0.122 176.124 176.117 -0.192 0.000 1.047 2 I CA -0.294 60.808 61.300 -0.330 0.000 1.381 2 I CB 0.912 38.409 38.000 -0.840 0.000 1.417 2 I HN 0.411 nan 8.210 nan 0.000 0.540 3 K N 7.116 127.449 120.400 -0.111 0.000 2.293 3 K HA 0.534 4.853 4.320 -0.001 0.000 0.267 3 K C -1.022 175.581 176.600 0.005 0.000 1.010 3 K CA -0.601 55.700 56.287 0.023 0.000 0.875 3 K CB 2.113 34.618 32.500 0.008 0.000 1.106 3 K HN 0.450 nan 8.250 nan 0.000 0.450 4 L N 1.398 122.686 121.223 0.109 0.000 2.346 4 L HA 0.647 4.986 4.340 -0.001 0.000 0.276 4 L C -0.307 176.651 176.870 0.148 0.000 1.006 4 L CA -0.308 54.595 54.840 0.104 0.000 0.817 4 L CB 1.576 43.760 42.059 0.208 0.000 1.272 4 L HN 0.706 nan 8.230 nan 0.000 0.421 5 G N 4.210 113.062 108.800 0.086 0.000 2.489 5 G HA2 0.649 4.609 3.960 -0.001 0.000 0.327 5 G HA3 0.649 4.609 3.960 -0.001 0.000 0.327 5 G C -1.709 173.232 174.900 0.069 0.000 1.189 5 G CA -0.620 44.535 45.100 0.093 0.000 0.962 5 G HN 0.725 nan 8.290 nan 0.000 0.486 6 I N 0.509 121.114 120.570 0.059 0.000 2.607 6 I HA 0.493 4.663 4.170 -0.001 0.000 0.290 6 I C -1.124 174.965 176.117 -0.045 0.000 1.129 6 I CA -0.828 60.494 61.300 0.037 0.000 1.042 6 I CB 2.214 40.275 38.000 0.101 0.000 1.242 6 I HN 0.266 nan 8.210 nan 0.000 0.421 7 V N 8.419 128.301 119.914 -0.054 0.000 2.370 7 V HA 0.581 4.700 4.120 -0.001 0.000 0.279 7 V C 0.118 176.181 176.094 -0.052 0.000 1.029 7 V CA -0.272 61.964 62.300 -0.107 0.000 0.870 7 V CB 1.224 32.987 31.823 -0.101 0.000 0.984 7 V HN 0.819 nan 8.190 nan 0.000 0.451 8 M N 2.139 121.698 119.600 -0.068 0.000 2.813 8 M HA 0.664 5.144 4.480 -0.001 0.000 0.270 8 M C -1.292 175.040 176.300 0.052 0.000 1.267 8 M CA -0.902 54.421 55.300 0.039 0.000 0.822 8 M CB 1.940 34.611 32.600 0.118 0.000 1.671 8 M HN 0.303 nan 8.290 nan 0.000 0.468 9 D N 1.375 121.835 120.400 0.099 0.000 2.360 9 D HA 0.294 4.934 4.640 -0.001 0.000 0.242 9 D C -2.397 173.993 176.300 0.151 0.000 1.184 9 D CA -0.618 53.445 54.000 0.106 0.000 0.930 9 D CB 0.471 41.331 40.800 0.099 0.000 1.161 9 D HN 0.360 nan 8.370 nan 0.000 0.447 10 P HA -0.020 nan 4.420 nan 0.000 0.258 10 P C 0.765 178.139 177.300 0.125 0.000 1.187 10 P CA 0.286 63.495 63.100 0.181 0.000 0.767 10 P CB 0.349 32.132 31.700 0.139 0.000 0.770 11 I N 3.964 124.567 120.570 0.055 0.000 2.454 11 I HA -0.253 3.916 4.170 -0.001 0.000 0.254 11 I C 1.732 177.752 176.117 -0.162 0.000 1.156 11 I CA 1.266 62.477 61.300 -0.149 0.000 1.433 11 I CB 0.048 37.702 38.000 -0.576 0.000 1.082 11 I HN 0.331 nan 8.210 nan 0.000 0.432 12 A N 0.279 122.970 122.820 -0.214 0.000 2.172 12 A HA -0.106 4.213 4.320 -0.001 0.000 0.216 12 A C 1.413 179.173 177.584 0.292 0.000 1.154 12 A CA 1.298 53.377 52.037 0.069 0.000 0.701 12 A CB -0.458 18.610 19.000 0.112 0.000 0.789 12 A HN 0.542 nan 8.150 nan 0.000 0.465 13 N N -0.385 118.440 118.700 0.210 0.000 2.200 13 N HA 0.213 4.953 4.740 -0.001 0.000 0.224 13 N C 0.166 175.743 175.510 0.112 0.000 1.179 13 N CA -0.066 53.089 53.050 0.173 0.000 0.877 13 N CB 0.216 38.772 38.487 0.115 0.000 1.072 13 N HN 0.739 nan 8.380 nan 0.000 0.519 14 I N -2.429 118.198 120.570 0.094 0.000 2.797 14 I HA 0.436 4.605 4.170 -0.001 0.000 0.310 14 I C 0.112 176.069 176.117 -0.267 0.000 0.990 14 I CA -0.807 60.456 61.300 -0.063 0.000 1.228 14 I CB 0.995 38.947 38.000 -0.079 0.000 1.406 14 I HN -0.248 nan 8.210 nan 0.000 0.534 15 N N 4.289 122.831 118.700 -0.263 0.000 2.501 15 N HA 0.280 5.019 4.740 -0.001 0.000 0.245 15 N C 0.613 175.881 175.510 -0.403 0.000 0.974 15 N CA -0.668 52.187 53.050 -0.325 0.000 0.941 15 N CB 1.192 39.584 38.487 -0.160 0.000 1.122 15 N HN 0.862 nan 8.380 nan 0.000 0.507 16 I N 0.695 120.842 120.570 -0.705 0.000 2.916 16 I HA -0.100 4.070 4.170 -0.001 0.000 0.267 16 I C 1.167 177.105 176.117 -0.297 0.000 1.263 16 I CA 0.779 61.611 61.300 -0.780 0.000 1.471 16 I CB 0.039 37.214 38.000 -1.375 0.000 1.089 16 I HN 0.218 nan 8.210 nan 0.000 0.468 17 K N 1.204 121.527 120.400 -0.129 0.000 2.155 17 K HA 0.006 4.326 4.320 -0.001 0.000 0.203 17 K C 1.692 178.291 176.600 -0.003 0.000 1.052 17 K CA 0.873 57.167 56.287 0.013 0.000 0.948 17 K CB 0.078 32.608 32.500 0.051 0.000 0.728 17 K HN 0.263 nan 8.250 nan 0.000 0.448 18 K N 0.182 120.562 120.400 -0.032 0.000 2.435 18 K HA 0.069 4.389 4.320 -0.001 0.000 0.199 18 K C -0.021 176.587 176.600 0.013 0.000 1.153 18 K CA 0.109 56.393 56.287 -0.004 0.000 0.974 18 K CB 0.494 32.987 32.500 -0.012 0.000 0.997 18 K HN 0.118 nan 8.250 nan 0.000 0.547 19 D N 1.254 121.651 120.400 -0.005 0.000 2.383 19 D HA 0.062 4.701 4.640 -0.001 0.000 0.252 19 D C 0.227 176.587 176.300 0.100 0.000 1.166 19 D CA 0.250 54.273 54.000 0.040 0.000 0.879 19 D CB 1.232 42.038 40.800 0.008 0.000 1.164 19 D HN -0.064 nan 8.370 nan 0.000 0.462 20 S N 1.730 117.487 115.700 0.095 0.000 2.425 20 S HA -0.089 4.381 4.470 -0.001 0.000 0.225 20 S C 2.075 176.715 174.600 0.067 0.000 1.024 20 S CA 0.159 58.410 58.200 0.085 0.000 0.951 20 S CB 0.220 63.485 63.200 0.107 0.000 0.796 20 S HN 0.469 nan 8.310 nan 0.000 0.498 21 S N 1.593 117.350 115.700 0.095 0.000 2.370 21 S HA -0.097 4.373 4.470 -0.001 0.000 0.226 21 S C 1.487 176.143 174.600 0.094 0.000 1.033 21 S CA 1.139 59.390 58.200 0.085 0.000 1.011 21 S CB -0.427 62.848 63.200 0.126 0.000 0.852 21 S HN 0.558 nan 8.310 nan 0.000 0.457 22 F N 2.526 122.473 119.950 -0.005 0.000 2.102 22 F HA -0.062 4.465 4.527 -0.001 0.000 0.298 22 F C 2.423 178.203 175.800 -0.033 0.000 1.105 22 F CA 0.956 58.947 58.000 -0.014 0.000 1.239 22 F CB -0.835 38.138 39.000 -0.045 0.000 0.991 22 F HN 0.173 nan 8.300 nan 0.000 0.474 23 A N 0.412 123.240 122.820 0.013 0.000 1.917 23 A HA -0.259 4.061 4.320 -0.001 0.000 0.219 23 A C 2.269 179.758 177.584 -0.159 0.000 1.182 23 A CA 2.193 54.182 52.037 -0.079 0.000 0.633 23 A CB -0.852 18.149 19.000 0.003 0.000 0.819 23 A HN 0.530 nan 8.150 nan 0.000 0.448 24 M N -0.673 118.843 119.600 -0.140 0.000 2.086 24 M HA -0.101 4.378 4.480 -0.001 0.000 0.261 24 M C 2.099 178.289 176.300 -0.183 0.000 1.067 24 M CA 1.421 56.623 55.300 -0.162 0.000 1.116 24 M CB -0.517 31.993 32.600 -0.150 0.000 1.348 24 M HN 0.371 nan 8.290 nan 0.000 0.407 25 L N -0.053 121.052 121.223 -0.197 0.000 2.083 25 L HA -0.218 4.122 4.340 -0.001 0.000 0.209 25 L C 2.358 179.049 176.870 -0.297 0.000 1.083 25 L CA 1.112 55.825 54.840 -0.211 0.000 0.752 25 L CB -0.789 41.155 42.059 -0.193 0.000 0.899 25 L HN 0.354 nan 8.230 nan 0.000 0.433 26 L N -0.343 120.636 121.223 -0.407 0.000 2.083 26 L HA -0.215 4.124 4.340 -0.001 0.000 0.209 26 L C 2.651 179.379 176.870 -0.237 0.000 1.083 26 L CA 1.068 55.708 54.840 -0.333 0.000 0.752 26 L CB -0.398 41.461 42.059 -0.333 0.000 0.899 26 L HN 0.246 nan 8.230 nan 0.000 0.433 27 E N 0.495 120.559 120.200 -0.228 0.000 2.072 27 E HA -0.155 4.194 4.350 -0.001 0.000 0.190 27 E C 2.133 178.540 176.600 -0.323 0.000 0.982 27 E CA 1.391 57.659 56.400 -0.220 0.000 0.803 27 E CB -0.106 29.484 29.700 -0.183 0.000 0.755 27 E HN 0.337 nan 8.360 nan 0.000 0.453 28 A N 0.505 123.096 122.820 -0.382 0.000 1.933 28 A HA -0.240 4.080 4.320 -0.001 0.000 0.218 28 A C 2.236 179.517 177.584 -0.506 0.000 1.175 28 A CA 1.823 53.455 52.037 -0.675 0.000 0.628 28 A CB -0.650 18.132 19.000 -0.363 0.000 0.814 28 A HN 0.424 nan 8.150 nan 0.000 0.444 29 Q N -0.727 118.916 119.800 -0.261 0.000 2.083 29 Q HA -0.140 4.199 4.340 -0.001 0.000 0.198 29 Q C 2.333 178.248 176.000 -0.142 0.000 0.969 29 Q CA 1.271 56.984 55.803 -0.151 0.000 0.838 29 Q CB -0.148 28.517 28.738 -0.122 0.000 0.900 29 Q HN 0.655 nan 8.270 nan 0.000 0.436 30 R N 0.102 120.504 120.500 -0.163 0.000 2.127 30 R HA -0.122 4.218 4.340 -0.001 0.000 0.238 30 R C 1.785 178.012 176.300 -0.121 0.000 1.134 30 R CA 1.414 57.440 56.100 -0.123 0.000 0.975 30 R CB 0.082 30.308 30.300 -0.122 0.000 0.865 30 R HN 0.196 nan 8.270 nan 0.000 0.447 31 R N -1.411 118.967 120.500 -0.203 0.000 2.297 31 R HA 0.081 4.420 4.340 -0.001 0.000 0.197 31 R C 0.847 177.136 176.300 -0.018 0.000 0.943 31 R CA 0.614 56.625 56.100 -0.149 0.000 1.038 31 R CB 0.621 30.749 30.300 -0.287 0.000 0.957 31 R HN 0.467 nan 8.270 nan 0.000 0.484 32 G N -0.004 108.790 108.800 -0.009 0.000 2.134 32 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.209 32 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.209 32 G C -0.320 174.713 174.900 0.222 0.000 0.993 32 G CA -0.567 44.587 45.100 0.090 0.000 0.669 32 G HN 0.101 nan 8.290 nan 0.000 0.519 33 Y N 0.621 120.921 120.300 -0.001 0.000 2.301 33 Y HA 0.538 5.087 4.550 -0.001 0.000 0.328 33 Y C 0.895 176.805 175.900 0.017 0.000 1.242 33 Y CA -1.703 56.404 58.100 0.012 0.000 1.323 33 Y CB 0.633 39.100 38.460 0.012 0.000 1.266 33 Y HN 0.343 nan 8.280 nan 0.000 0.527 34 E N 2.611 122.932 120.200 0.201 0.000 2.194 34 E HA 0.377 4.727 4.350 -0.001 0.000 0.284 34 E C -1.477 175.215 176.600 0.153 0.000 1.035 34 E CA -0.349 56.129 56.400 0.130 0.000 0.836 34 E CB 0.344 30.127 29.700 0.137 0.000 1.070 34 E HN 0.526 nan 8.360 nan 0.000 0.401 35 L N 5.187 126.446 121.223 0.060 0.000 2.295 35 L HA 0.376 4.715 4.340 -0.001 0.000 0.285 35 L C -0.046 176.801 176.870 -0.039 0.000 1.035 35 L CA -0.729 54.165 54.840 0.090 0.000 0.806 35 L CB 1.151 43.258 42.059 0.080 0.000 1.214 35 L HN 0.511 nan 8.230 nan 0.000 0.426 36 H N 2.876 122.013 119.070 0.112 0.000 2.587 36 H HA 0.180 4.735 4.556 -0.001 0.000 0.325 36 H C -1.281 174.127 175.328 0.133 0.000 1.012 36 H CA -0.539 55.569 56.048 0.099 0.000 1.213 36 H CB 1.983 31.765 29.762 0.032 0.000 1.431 36 H HN 0.469 nan 8.280 nan 0.000 0.492 37 Y N 4.115 124.478 120.300 0.105 0.000 2.316 37 Y HA 0.346 4.895 4.550 -0.001 0.000 0.331 37 Y C -0.793 175.118 175.900 0.019 0.000 1.083 37 Y CA -0.332 57.827 58.100 0.098 0.000 1.206 37 Y CB 0.617 39.210 38.460 0.221 0.000 1.195 37 Y HN 0.536 nan 8.280 nan 0.000 0.497 38 M N 4.802 124.005 119.600 -0.662 0.000 2.550 38 M HA 0.405 4.884 4.480 -0.001 0.000 0.292 38 M C -1.115 174.795 176.300 -0.650 0.000 1.221 38 M CA -0.622 54.355 55.300 -0.538 0.000 0.873 38 M CB 2.800 35.257 32.600 -0.237 0.000 1.727 38 M HN 0.592 nan 8.290 nan 0.000 0.459 39 E N 1.038 121.007 120.200 -0.385 0.000 2.299 39 E HA 0.435 4.785 4.350 -0.001 0.000 0.260 39 E C 0.310 176.851 176.600 -0.099 0.000 0.944 39 E CA -0.820 55.456 56.400 -0.206 0.000 0.815 39 E CB 1.710 31.357 29.700 -0.087 0.000 1.252 39 E HN 0.655 nan 8.360 nan 0.000 0.418 40 M N 0.379 119.948 119.600 -0.052 0.000 2.144 40 M HA -0.118 4.362 4.480 -0.001 0.000 0.260 40 M C 1.829 178.129 176.300 0.001 0.000 1.067 40 M CA 1.692 56.973 55.300 -0.032 0.000 1.095 40 M CB -1.007 31.586 32.600 -0.012 0.000 1.365 40 M HN 0.784 nan 8.290 nan 0.000 0.406 41 G N -0.320 108.490 108.800 0.016 0.000 2.598 41 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.215 41 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.215 41 G C 1.052 175.988 174.900 0.059 0.000 1.131 41 G CA 0.398 45.519 45.100 0.036 0.000 0.785 41 G HN 0.394 nan 8.290 nan 0.000 0.539 42 D N 0.162 120.601 120.400 0.064 0.000 2.323 42 D HA 0.066 4.705 4.640 -0.001 0.000 0.209 42 D C 1.127 177.534 176.300 0.178 0.000 0.973 42 D CA 0.177 54.252 54.000 0.125 0.000 0.874 42 D CB 0.323 41.168 40.800 0.075 0.000 0.930 42 D HN 0.263 nan 8.370 nan 0.000 0.521 43 L N 0.822 122.112 121.223 0.112 0.000 2.334 43 L HA 0.345 4.685 4.340 -0.001 0.000 0.277 43 L C -0.267 176.726 176.870 0.205 0.000 1.075 43 L CA -0.851 54.042 54.840 0.089 0.000 0.804 43 L CB 0.619 42.676 42.059 -0.004 0.000 1.174 43 L HN -0.008 nan 8.230 nan 0.000 0.438 44 Y N 0.597 120.890 120.300 -0.011 0.000 2.725 44 Y HA 0.767 5.317 4.550 -0.001 0.000 0.333 44 Y C -1.765 174.129 175.900 -0.011 0.000 1.242 44 Y CA -1.500 56.594 58.100 -0.010 0.000 1.059 44 Y CB 1.380 39.835 38.460 -0.009 0.000 1.306 44 Y HN 0.285 nan 8.280 nan 0.000 0.454 45 L N 2.726 124.029 121.223 0.134 0.000 2.409 45 L HA 0.598 4.938 4.340 -0.001 0.000 0.272 45 L C -1.615 175.335 176.870 0.132 0.000 0.980 45 L CA -0.921 53.933 54.840 0.024 0.000 0.826 45 L CB 2.140 44.208 42.059 0.016 0.000 1.268 45 L HN 0.705 nan 8.230 nan 0.000 0.407 46 I N 4.462 125.079 120.570 0.080 0.000 2.468 46 I HA 0.419 4.588 4.170 -0.001 0.000 0.284 46 I C -0.177 175.960 176.117 0.033 0.000 1.038 46 I CA -0.012 61.352 61.300 0.107 0.000 1.083 46 I CB 0.831 38.953 38.000 0.202 0.000 1.223 46 I HN 0.587 nan 8.210 nan 0.000 0.443 47 N N 5.738 124.450 118.700 0.020 0.000 2.727 47 N HA -0.202 4.537 4.740 -0.001 0.000 0.249 47 N C 1.014 176.516 175.510 -0.013 0.000 1.048 47 N CA 1.329 54.379 53.050 0.000 0.000 0.714 47 N CB -1.216 37.272 38.487 0.002 0.000 0.959 47 N HN 1.324 nan 8.380 nan 0.000 0.544 48 G N -0.591 108.198 108.800 -0.018 0.000 2.184 48 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.264 48 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.264 48 G C -0.199 174.678 174.900 -0.040 0.000 0.975 48 G CA 0.665 45.748 45.100 -0.029 0.000 0.642 48 G HN 0.666 nan 8.290 nan 0.000 0.536 49 E N 0.705 120.876 120.200 -0.049 0.000 2.146 49 E HA 0.631 4.980 4.350 -0.001 0.000 0.282 49 E C 0.517 177.036 176.600 -0.134 0.000 0.989 49 E CA -0.132 56.222 56.400 -0.077 0.000 0.799 49 E CB 0.819 30.479 29.700 -0.068 0.000 1.088 49 E HN 0.605 nan 8.360 nan 0.000 0.397 50 A N 5.483 128.218 122.820 -0.141 0.000 2.362 50 A HA 0.430 4.750 4.320 -0.001 0.000 0.276 50 A C -0.248 177.163 177.584 -0.288 0.000 1.153 50 A CA -0.157 51.763 52.037 -0.195 0.000 0.813 50 A CB 0.419 19.343 19.000 -0.127 0.000 1.081 50 A HN 0.742 nan 8.150 nan 0.000 0.507 51 R N 0.464 120.658 120.500 -0.509 0.000 2.817 51 R HA 0.830 5.169 4.340 -0.001 0.000 0.268 51 R C -1.008 174.972 176.300 -0.533 0.000 1.027 51 R CA -0.517 55.242 56.100 -0.568 0.000 0.928 51 R CB 2.509 32.323 30.300 -0.810 0.000 1.228 51 R HN 0.993 nan 8.270 nan 0.000 0.469 52 A N 0.234 122.925 122.820 -0.214 0.000 2.604 52 A HA 0.296 4.615 4.320 -0.001 0.000 0.295 52 A C -1.793 175.883 177.584 0.152 0.000 1.067 52 A CA -0.708 51.342 52.037 0.021 0.000 0.683 52 A CB 1.480 20.460 19.000 -0.034 0.000 1.281 52 A HN 0.829 nan 8.150 nan 0.000 0.407 53 H N 1.789 120.936 119.070 0.128 0.000 2.723 53 H HA 0.514 5.069 4.556 -0.001 0.000 0.294 53 H C -0.075 175.276 175.328 0.037 0.000 1.079 53 H CA 0.943 57.039 56.048 0.080 0.000 1.411 53 H CB 0.706 30.503 29.762 0.057 0.000 1.439 53 H HN 0.867 nan 8.280 nan 0.000 0.474 54 T N 2.846 117.215 114.554 -0.308 0.000 2.938 54 T HA 0.569 4.919 4.350 -0.001 0.000 0.285 54 T C -0.126 174.348 174.700 -0.376 0.000 1.028 54 T CA -1.121 60.817 62.100 -0.269 0.000 1.005 54 T CB 2.104 71.009 68.868 0.062 0.000 1.157 54 T HN 0.681 nan 8.240 nan 0.000 0.550 55 R N 0.451 120.825 120.500 -0.209 0.000 2.532 55 R HA 0.494 4.834 4.340 -0.001 0.000 0.297 55 R C -0.755 175.550 176.300 0.009 0.000 0.984 55 R CA -0.665 55.325 56.100 -0.182 0.000 0.884 55 R CB 2.068 32.048 30.300 -0.534 0.000 1.182 55 R HN 0.739 nan 8.270 nan 0.000 0.442 56 T N 3.846 118.387 114.554 -0.021 0.000 2.814 56 T HA 0.189 4.539 4.350 -0.001 0.000 0.297 56 T C -0.348 174.416 174.700 0.106 0.000 0.956 56 T CA -0.118 61.911 62.100 -0.118 0.000 1.123 56 T CB 0.482 69.269 68.868 -0.137 0.000 0.902 56 T HN 0.173 nan 8.240 nan 0.000 0.528 57 L N 3.788 125.070 121.223 0.098 0.000 2.334 57 L HA 0.653 4.992 4.340 -0.001 0.000 0.273 57 L C -0.399 176.500 176.870 0.048 0.000 1.013 57 L CA -0.547 54.385 54.840 0.153 0.000 0.816 57 L CB 1.876 44.057 42.059 0.204 0.000 1.278 57 L HN 0.582 nan 8.230 nan 0.000 0.431 58 N N 2.528 121.239 118.700 0.018 0.000 2.448 58 N HA 0.642 5.382 4.740 -0.001 0.000 0.279 58 N C -1.391 174.118 175.510 -0.002 0.000 1.025 58 N CA -0.589 52.455 53.050 -0.010 0.000 0.898 58 N CB 1.465 39.934 38.487 -0.030 0.000 1.303 58 N HN 0.483 nan 8.380 nan 0.000 0.495 59 V N 0.663 120.577 119.914 -0.000 0.000 2.881 59 V HA 0.791 4.910 4.120 -0.001 0.000 0.316 59 V C -0.687 175.437 176.094 0.051 0.000 1.070 59 V CA -0.773 61.567 62.300 0.066 0.000 0.976 59 V CB 1.674 33.461 31.823 -0.061 0.000 1.038 59 V HN 0.719 nan 8.190 nan 0.000 0.446 60 K N 1.243 121.757 120.400 0.189 0.000 2.562 60 K HA 0.461 4.781 4.320 -0.001 0.000 0.267 60 K C -1.145 175.605 176.600 0.251 0.000 0.938 60 K CA -0.888 55.478 56.287 0.132 0.000 0.840 60 K CB 2.127 34.663 32.500 0.060 0.000 1.390 60 K HN 0.507 nan 8.250 nan 0.000 0.428 61 Q N 2.516 122.405 119.800 0.148 0.000 2.736 61 Q HA 0.098 4.438 4.340 -0.001 0.000 0.234 61 Q C -1.171 174.791 176.000 -0.063 0.000 1.354 61 Q CA 0.541 56.379 55.803 0.059 0.000 0.891 61 Q CB -0.455 28.309 28.738 0.043 0.000 1.665 61 Q HN 0.570 nan 8.270 nan 0.000 0.563 62 N N 2.228 120.882 118.700 -0.077 0.000 2.454 62 N HA 0.075 4.815 4.740 -0.001 0.000 0.291 62 N C -0.946 174.565 175.510 0.002 0.000 1.079 62 N CA -0.359 52.692 53.050 0.002 0.000 0.893 62 N CB 0.659 39.191 38.487 0.074 0.000 1.512 62 N HN 0.325 nan 8.380 nan 0.000 0.497 63 Y N 1.165 121.540 120.300 0.126 0.000 2.529 63 Y HA 0.167 4.716 4.550 -0.001 0.000 0.290 63 Y C 1.588 177.648 175.900 0.266 0.000 1.177 63 Y CA 0.262 58.441 58.100 0.130 0.000 1.305 63 Y CB 0.516 38.980 38.460 0.006 0.000 1.047 63 Y HN 0.501 nan 8.280 nan 0.000 0.522 64 E N 0.320 120.708 120.200 0.314 0.000 2.201 64 E HA 0.006 4.356 4.350 -0.001 0.000 0.193 64 E C 0.190 176.844 176.600 0.089 0.000 0.957 64 E CA 0.431 56.945 56.400 0.191 0.000 0.858 64 E CB 0.430 30.180 29.700 0.085 0.000 0.816 64 E HN 0.394 nan 8.360 nan 0.000 0.475 65 E N -0.064 120.172 120.200 0.060 0.000 2.432 65 E HA 0.139 4.489 4.350 -0.001 0.000 0.272 65 E C -0.763 175.797 176.600 -0.066 0.000 0.937 65 E CA -0.352 55.925 56.400 -0.206 0.000 0.812 65 E CB 0.418 29.976 29.700 -0.237 0.000 1.377 65 E HN 0.114 nan 8.360 nan 0.000 0.399 66 W N 5.013 126.259 121.300 -0.091 0.000 3.220 66 W HA 0.336 4.996 4.660 -0.001 0.000 0.328 66 W C -0.259 176.371 176.519 0.185 0.000 1.205 66 W CA -0.545 56.815 57.345 0.025 0.000 1.773 66 W CB 0.105 29.498 29.460 -0.113 0.000 1.086 66 W HN 0.190 nan 8.180 nan 0.000 0.622 67 F N 0.829 120.579 119.950 -0.333 0.000 2.645 67 F HA 0.834 5.361 4.527 -0.001 0.000 0.310 67 F C -0.625 174.883 175.800 -0.487 0.000 1.102 67 F CA -2.138 55.657 58.000 -0.342 0.000 0.952 67 F CB 1.038 39.768 39.000 -0.450 0.000 1.326 67 F HN -0.112 nan 8.300 nan 0.000 0.456 68 S N 0.710 116.117 115.700 -0.489 0.000 2.533 68 S HA 0.756 5.226 4.470 -0.001 0.000 0.271 68 S C -1.864 172.539 174.600 -0.328 0.000 1.143 68 S CA -0.695 57.182 58.200 -0.538 0.000 0.891 68 S CB 1.268 64.280 63.200 -0.313 0.000 1.105 68 S HN 0.573 nan 8.310 nan 0.000 0.468 69 F N 1.953 121.885 119.950 -0.031 0.000 2.405 69 F HA 0.486 5.013 4.527 -0.001 0.000 0.355 69 F C 0.830 176.620 175.800 -0.016 0.000 1.121 69 F CA -1.315 56.689 58.000 0.006 0.000 1.112 69 F CB 1.850 40.875 39.000 0.042 0.000 1.126 69 F HN 0.590 nan 8.300 nan 0.000 0.481 70 V N 1.306 121.321 119.914 0.168 0.000 2.776 70 V HA 0.874 4.994 4.120 -0.001 0.000 0.332 70 V C 0.276 176.413 176.094 0.071 0.000 1.201 70 V CA -0.095 62.254 62.300 0.080 0.000 1.401 70 V CB -0.429 31.415 31.823 0.035 0.000 1.552 70 V HN 1.076 nan 8.190 nan 0.000 0.605 71 G N 1.120 109.975 108.800 0.091 0.000 2.362 71 G HA2 0.306 4.266 3.960 -0.001 0.000 0.656 71 G HA3 0.306 4.266 3.960 -0.001 0.000 0.656 71 G C -1.098 173.831 174.900 0.047 0.000 1.376 71 G CA -0.258 44.879 45.100 0.062 0.000 0.971 71 G HN 1.137 nan 8.290 nan 0.000 0.636 72 E N -0.565 119.667 120.200 0.053 0.000 2.433 72 E HA 0.786 5.136 4.350 -0.001 0.000 0.278 72 E C -0.756 175.899 176.600 0.092 0.000 0.976 72 E CA -1.073 55.354 56.400 0.045 0.000 0.793 72 E CB 2.506 32.280 29.700 0.125 0.000 1.311 72 E HN 1.070 nan 8.360 nan 0.000 0.460 73 Q N 1.286 121.149 119.800 0.105 0.000 2.702 73 Q HA 0.288 4.627 4.340 -0.001 0.000 0.289 73 Q C -1.793 174.297 176.000 0.151 0.000 0.923 73 Q CA -0.785 55.093 55.803 0.125 0.000 0.787 73 Q CB 1.538 30.335 28.738 0.098 0.000 1.476 73 Q HN 0.684 nan 8.270 nan 0.000 0.402 74 D N 1.808 122.293 120.400 0.143 0.000 2.256 74 D HA 0.563 5.202 4.640 -0.001 0.000 0.240 74 D C -0.990 175.359 176.300 0.080 0.000 1.062 74 D CA -0.301 53.791 54.000 0.153 0.000 0.832 74 D CB 0.922 41.827 40.800 0.175 0.000 1.135 74 D HN 0.443 nan 8.370 nan 0.000 0.484 75 L N 1.714 122.956 121.223 0.031 0.000 2.359 75 L HA 0.708 5.048 4.340 -0.001 0.000 0.256 75 L C -2.867 173.959 176.870 -0.074 0.000 1.026 75 L CA -2.235 52.591 54.840 -0.023 0.000 0.828 75 L CB 1.233 43.258 42.059 -0.056 0.000 1.406 75 L HN 0.086 nan 8.230 nan 0.000 0.413 76 P HA 0.187 nan 4.420 nan 0.000 0.271 76 P C 0.585 177.809 177.300 -0.126 0.000 1.216 76 P CA -0.158 62.870 63.100 -0.120 0.000 0.771 76 P CB 1.217 32.862 31.700 -0.090 0.000 0.864 77 L N 2.709 123.848 121.223 -0.139 0.000 2.201 77 L HA -0.160 4.179 4.340 -0.001 0.000 0.212 77 L C 2.507 179.311 176.870 -0.109 0.000 1.105 77 L CA 1.559 56.323 54.840 -0.128 0.000 0.775 77 L CB -0.854 41.132 42.059 -0.122 0.000 0.913 77 L HN 0.393 nan 8.230 nan 0.000 0.440 78 A N -0.484 122.280 122.820 -0.094 0.000 2.186 78 A HA -0.227 4.093 4.320 -0.001 0.000 0.219 78 A C 1.652 179.188 177.584 -0.081 0.000 1.159 78 A CA 1.669 53.660 52.037 -0.077 0.000 0.680 78 A CB -0.447 18.514 19.000 -0.065 0.000 0.787 78 A HN 0.317 nan 8.150 nan 0.000 0.467 79 D N -0.570 119.772 120.400 -0.097 0.000 2.347 79 D HA 0.112 4.751 4.640 -0.001 0.000 0.215 79 D C 0.496 176.721 176.300 -0.125 0.000 0.976 79 D CA 0.468 54.407 54.000 -0.103 0.000 0.884 79 D CB -0.002 40.730 40.800 -0.114 0.000 0.915 79 D HN 0.451 nan 8.370 nan 0.000 0.526 80 L N 0.311 121.453 121.223 -0.135 0.000 2.344 80 L HA 0.286 4.625 4.340 -0.001 0.000 0.272 80 L C 1.072 177.885 176.870 -0.095 0.000 1.035 80 L CA -0.697 54.062 54.840 -0.135 0.000 0.807 80 L CB 1.469 43.439 42.059 -0.147 0.000 1.237 80 L HN -0.239 nan 8.230 nan 0.000 0.442 81 D N 0.439 120.784 120.400 -0.091 0.000 2.240 81 D HA 0.072 4.712 4.640 -0.001 0.000 0.206 81 D C 0.008 176.265 176.300 -0.072 0.000 0.963 81 D CA 1.147 55.094 54.000 -0.087 0.000 0.863 81 D CB 0.905 41.635 40.800 -0.117 0.000 0.973 81 D HN 0.166 nan 8.370 nan 0.000 0.501 82 V N 1.354 121.231 119.914 -0.062 0.000 2.851 82 V HA 0.397 4.516 4.120 -0.001 0.000 0.307 82 V C -0.530 175.554 176.094 -0.016 0.000 1.129 82 V CA -0.787 61.493 62.300 -0.033 0.000 0.932 82 V CB 2.887 34.697 31.823 -0.020 0.000 1.024 82 V HN -0.118 nan 8.190 nan 0.000 0.426 83 I N 4.494 125.057 120.570 -0.012 0.000 2.436 83 I HA 0.473 4.642 4.170 -0.001 0.000 0.289 83 I C -0.786 175.336 176.117 0.007 0.000 1.010 83 I CA -0.576 60.719 61.300 -0.008 0.000 1.098 83 I CB 2.035 40.016 38.000 -0.032 0.000 1.266 83 I HN 0.369 nan 8.210 nan 0.000 0.434 84 L N 6.393 127.629 121.223 0.021 0.000 2.257 84 L HA 0.402 4.741 4.340 -0.001 0.000 0.290 84 L C -0.132 176.753 176.870 0.026 0.000 1.044 84 L CA -0.542 54.317 54.840 0.031 0.000 0.810 84 L CB 1.274 43.355 42.059 0.036 0.000 1.193 84 L HN 0.549 nan 8.230 nan 0.000 0.425 85 M N 4.806 124.426 119.600 0.033 0.000 2.151 85 M HA 0.221 4.700 4.480 -0.001 0.000 0.349 85 M C 0.051 176.405 176.300 0.091 0.000 1.284 85 M CA 0.295 55.610 55.300 0.026 0.000 1.173 85 M CB -0.100 32.500 32.600 -0.001 0.000 1.469 85 M HN 0.316 nan 8.290 nan 0.000 0.439 86 R N 2.621 123.175 120.500 0.089 0.000 2.652 86 R HA 0.219 4.558 4.340 -0.001 0.000 0.372 86 R C -0.331 176.055 176.300 0.143 0.000 1.104 86 R CA -0.399 55.776 56.100 0.125 0.000 1.072 86 R CB -0.218 30.143 30.300 0.103 0.000 1.367 86 R HN 0.454 nan 8.270 nan 0.000 0.577 87 K N 1.812 122.316 120.400 0.174 0.000 2.350 87 K HA 0.027 4.347 4.320 -0.001 0.000 0.279 87 K C -0.395 176.367 176.600 0.271 0.000 1.027 87 K CA 0.065 56.480 56.287 0.213 0.000 0.969 87 K CB 0.396 33.031 32.500 0.224 0.000 0.954 87 K HN -0.113 nan 8.250 nan 0.000 0.474 88 D N 4.935 125.441 120.400 0.176 0.000 2.339 88 D HA 0.196 4.835 4.640 -0.001 0.000 0.245 88 D C -2.114 174.231 176.300 0.075 0.000 1.115 88 D CA -1.472 52.596 54.000 0.112 0.000 0.917 88 D CB 0.491 41.339 40.800 0.079 0.000 1.192 88 D HN 0.428 nan 8.370 nan 0.000 0.428 89 P HA 0.096 nan 4.420 nan 0.000 0.271 89 P C -2.325 174.974 177.300 -0.002 0.000 1.238 89 P CA -0.673 62.384 63.100 -0.072 0.000 0.794 89 P CB -0.321 31.332 31.700 -0.079 0.000 0.959 90 P HA 0.031 nan 4.420 nan 0.000 0.269 90 P C -0.717 176.554 177.300 -0.048 0.000 1.215 90 P CA 0.020 63.117 63.100 -0.004 0.000 0.780 90 P CB 0.237 31.951 31.700 0.023 0.000 0.898 91 F N 3.514 123.326 119.950 -0.231 0.000 2.439 91 F HA 0.182 4.709 4.527 -0.001 0.000 0.356 91 F C -0.035 175.692 175.800 -0.122 0.000 1.161 91 F CA -0.023 57.799 58.000 -0.297 0.000 1.151 91 F CB -0.315 38.525 39.000 -0.267 0.000 1.222 91 F HN 0.240 nan 8.300 nan 0.000 0.558 92 D N 1.409 121.600 120.400 -0.348 0.000 2.714 92 D HA 0.251 4.891 4.640 -0.001 0.000 0.278 92 D C 0.802 176.836 176.300 -0.444 0.000 1.102 92 D CA -0.210 53.611 54.000 -0.299 0.000 1.108 92 D CB 0.451 41.181 40.800 -0.117 0.000 1.444 92 D HN 0.257 nan 8.370 nan 0.000 0.568 93 T N -2.472 111.842 114.554 -0.400 0.000 2.867 93 T HA -0.108 4.241 4.350 -0.001 0.000 0.268 93 T C 1.255 175.446 174.700 -0.847 0.000 1.057 93 T CA 0.786 62.496 62.100 -0.649 0.000 1.136 93 T CB -0.238 68.295 68.868 -0.557 0.000 0.874 93 T HN 0.309 nan 8.240 nan 0.000 0.466 94 E N 0.836 120.799 120.200 -0.396 0.000 2.085 94 E HA -0.069 4.280 4.350 -0.001 0.000 0.194 94 E C 1.709 178.215 176.600 -0.156 0.000 0.994 94 E CA 0.857 57.159 56.400 -0.163 0.000 0.801 94 E CB -0.591 29.104 29.700 -0.007 0.000 0.743 94 E HN 0.598 nan 8.360 nan 0.000 0.453 95 F N 1.078 120.862 119.950 -0.275 0.000 2.095 95 F HA -0.179 4.347 4.527 -0.001 0.000 0.298 95 F C 2.291 177.906 175.800 -0.308 0.000 1.104 95 F CA 1.203 59.063 58.000 -0.234 0.000 1.232 95 F CB -0.206 38.657 39.000 -0.229 0.000 0.987 95 F HN -0.078 nan 8.300 nan 0.000 0.475 96 I N -1.067 119.326 120.570 -0.295 0.000 2.226 96 I HA -0.360 3.810 4.170 -0.001 0.000 0.245 96 I C 2.097 177.911 176.117 -0.505 0.000 1.100 96 I CA 1.170 62.208 61.300 -0.437 0.000 1.374 96 I CB -0.582 37.120 38.000 -0.497 0.000 1.057 96 I HN 0.115 nan 8.210 nan 0.000 0.413 97 Y N 0.555 120.712 120.300 -0.238 0.000 2.224 97 Y HA -0.184 4.365 4.550 -0.001 0.000 0.289 97 Y C 2.606 178.420 175.900 -0.143 0.000 1.146 97 Y CA 0.634 58.684 58.100 -0.084 0.000 1.182 97 Y CB -1.443 37.034 38.460 0.028 0.000 0.983 97 Y HN 0.133 nan 8.280 nan 0.000 0.524 98 A N -0.061 122.707 122.820 -0.086 0.000 1.972 98 A HA -0.203 4.116 4.320 -0.001 0.000 0.219 98 A C 2.337 179.787 177.584 -0.223 0.000 1.169 98 A CA 2.294 54.233 52.037 -0.163 0.000 0.635 98 A CB -1.274 17.549 19.000 -0.293 0.000 0.810 98 A HN 0.536 nan 8.150 nan 0.000 0.446 99 T N -3.921 110.427 114.554 -0.343 0.000 2.995 99 T HA -0.108 4.242 4.350 -0.001 0.000 0.269 99 T C 1.607 176.205 174.700 -0.169 0.000 1.091 99 T CA 1.293 63.221 62.100 -0.287 0.000 1.128 99 T CB -0.536 68.150 68.868 -0.303 0.000 0.891 99 T HN 0.447 nan 8.240 nan 0.000 0.492 100 Y N 1.105 121.396 120.300 -0.014 0.000 2.337 100 Y HA 0.330 4.879 4.550 -0.001 0.000 0.293 100 Y C 2.262 178.147 175.900 -0.025 0.000 1.123 100 Y CA -0.620 57.479 58.100 -0.002 0.000 1.201 100 Y CB -0.569 37.907 38.460 0.026 0.000 1.011 100 Y HN 0.237 nan 8.280 nan 0.000 0.545 101 I N -0.602 120.037 120.570 0.115 0.000 2.202 101 I HA -0.279 3.890 4.170 -0.001 0.000 0.242 101 I C 2.022 178.129 176.117 -0.018 0.000 1.091 101 I CA 1.273 62.590 61.300 0.028 0.000 1.368 101 I CB -0.459 37.542 38.000 0.001 0.000 1.058 101 I HN 0.150 nan 8.210 nan 0.000 0.410 102 L N 0.283 121.480 121.223 -0.043 0.000 2.201 102 L HA -0.196 4.144 4.340 -0.001 0.000 0.212 102 L C 2.480 179.332 176.870 -0.029 0.000 1.105 102 L CA 1.186 55.992 54.840 -0.056 0.000 0.775 102 L CB -0.491 41.518 42.059 -0.084 0.000 0.913 102 L HN 0.306 nan 8.230 nan 0.000 0.440 103 E N -0.063 120.138 120.200 0.002 0.000 2.204 103 E HA -0.173 4.176 4.350 -0.001 0.000 0.194 103 E C 2.270 178.877 176.600 0.013 0.000 0.989 103 E CA 0.528 56.942 56.400 0.022 0.000 0.824 103 E CB 0.255 29.999 29.700 0.074 0.000 0.756 103 E HN 0.251 nan 8.360 nan 0.000 0.477 104 R N -0.071 120.433 120.500 0.007 0.000 2.115 104 R HA -0.017 4.322 4.340 -0.001 0.000 0.230 104 R C 2.072 178.353 176.300 -0.032 0.000 1.111 104 R CA 1.026 57.118 56.100 -0.013 0.000 0.976 104 R CB -0.601 29.686 30.300 -0.021 0.000 0.870 104 R HN 0.204 nan 8.270 nan 0.000 0.445 105 A N 1.011 123.806 122.820 -0.042 0.000 1.897 105 A HA -0.154 4.165 4.320 -0.001 0.000 0.215 105 A C 2.100 179.660 177.584 -0.040 0.000 1.181 105 A CA 1.307 53.312 52.037 -0.053 0.000 0.620 105 A CB -0.381 18.580 19.000 -0.064 0.000 0.821 105 A HN 0.375 nan 8.150 nan 0.000 0.443 106 E N -0.034 120.148 120.200 -0.030 0.000 2.153 106 E HA -0.231 4.118 4.350 -0.001 0.000 0.194 106 E C 1.742 178.331 176.600 -0.018 0.000 0.988 106 E CA 1.356 57.743 56.400 -0.022 0.000 0.811 106 E CB -0.115 29.577 29.700 -0.014 0.000 0.746 106 E HN 0.744 nan 8.360 nan 0.000 0.466 107 E N -0.132 120.059 120.200 -0.015 0.000 2.268 107 E HA -0.098 4.252 4.350 -0.001 0.000 0.195 107 E C 1.351 177.939 176.600 -0.020 0.000 0.995 107 E CA 0.539 56.931 56.400 -0.014 0.000 0.836 107 E CB 0.238 29.931 29.700 -0.011 0.000 0.763 107 E HN 0.027 nan 8.360 nan 0.000 0.491 108 K N -0.454 119.930 120.400 -0.027 0.000 2.458 108 K HA 0.095 4.414 4.320 -0.001 0.000 0.194 108 K C 0.873 177.455 176.600 -0.031 0.000 1.024 108 K CA 0.662 56.931 56.287 -0.030 0.000 1.108 108 K CB 1.026 33.503 32.500 -0.039 0.000 0.846 108 K HN 0.256 nan 8.250 nan 0.000 0.518 109 G N 1.235 110.018 108.800 -0.028 0.000 2.159 109 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.227 109 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.227 109 G C 0.184 175.064 174.900 -0.033 0.000 0.986 109 G CA 0.081 45.164 45.100 -0.027 0.000 0.651 109 G HN 0.249 nan 8.290 nan 0.000 0.523 110 T N 1.252 115.784 114.554 -0.038 0.000 2.907 110 T HA 0.478 4.828 4.350 -0.001 0.000 0.298 110 T C 0.350 175.031 174.700 -0.032 0.000 1.017 110 T CA 0.033 62.108 62.100 -0.042 0.000 1.118 110 T CB 1.882 70.719 68.868 -0.051 0.000 0.948 110 T HN 0.708 nan 8.240 nan 0.000 0.531 111 L N 4.960 126.166 121.223 -0.029 0.000 2.331 111 L HA 0.451 4.790 4.340 -0.001 0.000 0.278 111 L C -0.884 175.979 176.870 -0.013 0.000 1.106 111 L CA -0.138 54.692 54.840 -0.017 0.000 0.824 111 L CB 0.119 42.170 42.059 -0.013 0.000 1.142 111 L HN 0.439 nan 8.230 nan 0.000 0.443 112 I N 6.468 127.034 120.570 -0.006 0.000 2.406 112 I HA 0.327 4.496 4.170 -0.001 0.000 0.290 112 I C -0.583 175.544 176.117 0.015 0.000 0.999 112 I CA -0.592 60.706 61.300 -0.003 0.000 1.124 112 I CB 1.646 39.638 38.000 -0.014 0.000 1.289 112 I HN 0.265 nan 8.210 nan 0.000 0.441 113 V N 6.891 126.822 119.914 0.028 0.000 2.304 113 V HA 0.368 4.488 4.120 -0.001 0.000 0.278 113 V C 0.236 176.373 176.094 0.072 0.000 1.018 113 V CA -0.707 61.627 62.300 0.056 0.000 0.814 113 V CB 1.073 32.931 31.823 0.059 0.000 1.021 113 V HN 0.663 nan 8.190 nan 0.000 0.440 114 N N 2.700 121.448 118.700 0.081 0.000 2.447 114 N HA 0.304 5.044 4.740 -0.001 0.000 0.271 114 N C -0.020 175.510 175.510 0.032 0.000 1.226 114 N CA -0.692 52.396 53.050 0.062 0.000 0.980 114 N CB 1.134 39.661 38.487 0.066 0.000 1.206 114 N HN 0.532 nan 8.380 nan 0.000 0.558 115 K N 1.191 121.601 120.400 0.016 0.000 2.447 115 K HA 0.054 4.373 4.320 -0.001 0.000 0.281 115 K C -1.681 174.915 176.600 -0.007 0.000 1.031 115 K CA -0.997 55.291 56.287 0.000 0.000 1.019 115 K CB 0.647 33.144 32.500 -0.006 0.000 0.918 115 K HN 0.203 nan 8.250 nan 0.000 0.476 116 P HA -0.208 nan 4.420 nan 0.000 0.215 116 P C 0.889 178.177 177.300 -0.021 0.000 1.153 116 P CA 1.089 64.173 63.100 -0.027 0.000 0.853 116 P CB 0.159 31.837 31.700 -0.037 0.000 0.788 117 Q N -0.309 119.484 119.800 -0.012 0.000 2.050 117 Q HA -0.139 4.201 4.340 -0.001 0.000 0.202 117 Q C 2.053 178.022 176.000 -0.051 0.000 0.980 117 Q CA 2.041 57.837 55.803 -0.012 0.000 0.840 117 Q CB -0.452 28.284 28.738 -0.004 0.000 0.898 117 Q HN 0.121 nan 8.270 nan 0.000 0.424 118 S N 0.910 116.565 115.700 -0.075 0.000 2.419 118 S HA -0.121 4.348 4.470 -0.001 0.000 0.235 118 S C 1.853 176.364 174.600 -0.148 0.000 1.019 118 S CA 0.891 59.002 58.200 -0.149 0.000 0.982 118 S CB -0.200 62.920 63.200 -0.133 0.000 0.789 118 S HN 0.362 nan 8.310 nan 0.000 0.490 119 L N 0.670 121.867 121.223 -0.043 0.000 2.201 119 L HA -0.044 4.296 4.340 -0.001 0.000 0.212 119 L C 2.582 179.510 176.870 0.097 0.000 1.105 119 L CA 1.075 55.942 54.840 0.045 0.000 0.775 119 L CB -0.349 41.822 42.059 0.187 0.000 0.913 119 L HN 0.237 nan 8.230 nan 0.000 0.440 120 R N -0.547 119.992 120.500 0.064 0.000 2.173 120 R HA -0.047 4.292 4.340 -0.001 0.000 0.208 120 R C 1.514 177.819 176.300 0.009 0.000 1.035 120 R CA 0.736 56.905 56.100 0.115 0.000 1.004 120 R CB -0.050 30.282 30.300 0.053 0.000 0.917 120 R HN 0.311 nan 8.270 nan 0.000 0.462 121 D N 0.150 120.472 120.400 -0.130 0.000 2.183 121 D HA -0.028 4.611 4.640 -0.001 0.000 0.205 121 D C 0.305 176.325 176.300 -0.466 0.000 0.962 121 D CA 0.797 54.641 54.000 -0.260 0.000 0.849 121 D CB 0.138 40.741 40.800 -0.329 0.000 0.978 121 D HN 0.135 nan 8.370 nan 0.000 0.488 122 C N 2.825 121.782 119.300 -0.571 0.000 2.136 122 C HA 0.258 4.718 4.460 -0.001 0.000 0.381 122 C C 0.558 175.276 174.990 -0.453 0.000 1.039 122 C CA -1.814 56.717 59.018 -0.811 0.000 1.491 122 C CB -1.605 25.451 27.740 -1.140 0.000 1.663 122 C HN 0.193 nan 8.230 nan 0.000 0.470 123 N N 1.699 120.166 118.700 -0.388 0.000 2.492 123 N HA -0.004 4.735 4.740 -0.001 0.000 0.260 123 N C 0.976 176.340 175.510 -0.243 0.000 1.215 123 N CA 0.206 52.956 53.050 -0.500 0.000 0.923 123 N CB 0.796 38.967 38.487 -0.526 0.000 1.092 123 N HN 0.623 nan 8.380 nan 0.000 0.448 124 E N 1.840 121.890 120.200 -0.251 0.000 2.209 124 E HA -0.174 4.176 4.350 -0.001 0.000 0.196 124 E C 0.924 177.504 176.600 -0.035 0.000 0.993 124 E CA 1.070 57.407 56.400 -0.106 0.000 0.819 124 E CB 0.262 29.885 29.700 -0.127 0.000 0.745 124 E HN 0.543 nan 8.360 nan 0.000 0.477 125 K N 0.270 120.636 120.400 -0.057 0.000 2.190 125 K HA 0.100 4.419 4.320 -0.001 0.000 0.202 125 K C 2.096 178.725 176.600 0.047 0.000 1.045 125 K CA 0.440 56.722 56.287 -0.007 0.000 0.976 125 K CB -0.155 32.330 32.500 -0.024 0.000 0.849 125 K HN 0.137 nan 8.250 nan 0.000 0.468 126 L N 0.372 121.624 121.223 0.048 0.000 2.478 126 L HA 0.025 4.364 4.340 -0.001 0.000 0.223 126 L C 1.945 179.036 176.870 0.368 0.000 1.140 126 L CA 0.150 55.076 54.840 0.143 0.000 0.842 126 L CB -0.279 41.840 42.059 0.100 0.000 0.953 126 L HN -0.044 nan 8.230 nan 0.000 0.452 127 F N 1.692 121.716 119.950 0.123 0.000 2.451 127 F HA -0.155 4.372 4.527 -0.001 0.000 0.299 127 F C 2.540 178.568 175.800 0.380 0.000 1.101 127 F CA 1.416 59.534 58.000 0.196 0.000 1.436 127 F CB -0.574 38.436 39.000 0.016 0.000 1.074 127 F HN 0.161 nan 8.300 nan 0.000 0.553 128 T N -2.063 112.655 114.554 0.274 0.000 2.929 128 T HA -0.111 4.239 4.350 -0.001 0.000 0.271 128 T C 2.209 176.995 174.700 0.144 0.000 1.085 128 T CA 0.883 63.097 62.100 0.190 0.000 1.125 128 T CB -0.907 68.024 68.868 0.106 0.000 0.874 128 T HN 0.196 nan 8.240 nan 0.000 0.494 129 A N 0.771 123.673 122.820 0.136 0.000 2.076 129 A HA -0.006 4.313 4.320 -0.001 0.000 0.220 129 A C 2.049 179.469 177.584 -0.272 0.000 1.160 129 A CA 0.799 52.787 52.037 -0.082 0.000 0.653 129 A CB -1.146 17.737 19.000 -0.195 0.000 0.801 129 A HN 0.796 nan 8.150 nan 0.000 0.455 130 W N -1.988 119.099 121.300 -0.355 0.000 3.256 130 W HA 0.262 4.922 4.660 -0.001 0.000 0.269 130 W C -0.593 175.296 176.519 -1.050 0.000 1.310 130 W CA 0.029 56.959 57.345 -0.693 0.000 1.673 130 W CB -0.042 28.865 29.460 -0.922 0.000 1.115 130 W HN 0.356 nan 8.180 nan 0.000 0.686 131 F N 0.046 119.958 119.950 -0.062 0.000 2.556 131 F HA 0.038 4.564 4.527 -0.001 0.000 0.384 131 F C 1.523 177.281 175.800 -0.069 0.000 1.493 131 F CA -0.357 57.595 58.000 -0.079 0.000 1.119 131 F CB -0.494 38.435 39.000 -0.117 0.000 1.280 131 F HN -0.278 nan 8.300 nan 0.000 0.525 132 S N -1.224 114.485 115.700 0.016 0.000 2.469 132 S HA -0.197 4.272 4.470 -0.001 0.000 0.238 132 S C 1.552 176.164 174.600 0.019 0.000 0.998 132 S CA 1.359 59.561 58.200 0.003 0.000 0.957 132 S CB -0.373 62.798 63.200 -0.049 0.000 0.764 132 S HN 0.586 nan 8.310 nan 0.000 0.514 133 D N 1.515 121.933 120.400 0.031 0.000 2.348 133 D HA -0.045 4.594 4.640 -0.001 0.000 0.216 133 D C 1.543 177.864 176.300 0.035 0.000 0.970 133 D CA 0.543 54.562 54.000 0.030 0.000 0.889 133 D CB -0.205 40.614 40.800 0.032 0.000 0.912 133 D HN 0.492 nan 8.370 nan 0.000 0.524 134 L N 0.422 121.674 121.223 0.048 0.000 2.701 134 L HA 0.132 4.471 4.340 -0.001 0.000 0.238 134 L C 1.095 177.969 176.870 0.007 0.000 1.106 134 L CA 0.020 54.872 54.840 0.019 0.000 0.898 134 L CB 0.592 42.654 42.059 0.005 0.000 1.188 134 L HN -0.002 nan 8.230 nan 0.000 0.508 135 T N -2.468 112.099 114.554 0.021 0.000 2.897 135 T HA 0.477 4.826 4.350 -0.001 0.000 0.278 135 T C -2.428 172.276 174.700 0.007 0.000 0.981 135 T CA -1.811 60.296 62.100 0.011 0.000 0.973 135 T CB 1.437 70.320 68.868 0.026 0.000 1.092 135 T HN -0.210 nan 8.240 nan 0.000 0.543 136 P HA 0.183 nan 4.420 nan 0.000 0.282 136 P C -0.326 176.994 177.300 0.033 0.000 1.286 136 P CA -0.448 62.655 63.100 0.005 0.000 0.777 136 P CB 0.316 32.014 31.700 -0.004 0.000 1.184 137 E N 0.027 120.250 120.200 0.038 0.000 2.417 137 E HA 0.138 4.487 4.350 -0.001 0.000 0.261 137 E C -0.243 176.486 176.600 0.216 0.000 1.000 137 E CA 0.863 57.338 56.400 0.126 0.000 0.919 137 E CB -0.289 29.441 29.700 0.049 0.000 0.955 137 E HN 0.306 nan 8.360 nan 0.000 0.455 138 T N 3.349 117.973 114.554 0.118 0.000 2.881 138 T HA 0.449 4.798 4.350 -0.001 0.000 0.290 138 T C -0.687 173.920 174.700 -0.155 0.000 1.000 138 T CA -0.652 61.431 62.100 -0.028 0.000 0.978 138 T CB 1.090 69.945 68.868 -0.022 0.000 0.997 138 T HN 0.232 nan 8.240 nan 0.000 0.443 139 L N 3.959 124.948 121.223 -0.390 0.000 2.362 139 L HA 0.826 5.166 4.340 -0.001 0.000 0.275 139 L C -1.362 175.357 176.870 -0.253 0.000 0.998 139 L CA -0.619 53.994 54.840 -0.379 0.000 0.820 139 L CB 1.752 43.383 42.059 -0.715 0.000 1.270 139 L HN 0.471 nan 8.230 nan 0.000 0.415 140 V N 4.462 124.285 119.914 -0.152 0.000 2.378 140 V HA 0.772 4.891 4.120 -0.001 0.000 0.288 140 V C -0.066 176.013 176.094 -0.024 0.000 1.016 140 V CA -0.158 62.086 62.300 -0.094 0.000 0.840 140 V CB 1.382 33.127 31.823 -0.130 0.000 0.994 140 V HN 0.928 nan 8.190 nan 0.000 0.431 141 T N 3.988 118.586 114.554 0.073 0.000 2.821 141 T HA 0.437 4.787 4.350 -0.001 0.000 0.306 141 T C 0.329 175.136 174.700 0.178 0.000 1.313 141 T CA -0.533 61.656 62.100 0.149 0.000 1.012 141 T CB 1.955 70.844 68.868 0.035 0.000 1.298 141 T HN 0.579 nan 8.240 nan 0.000 0.502 142 R N 0.642 121.210 120.500 0.114 0.000 2.308 142 R HA 0.286 4.625 4.340 -0.001 0.000 0.202 142 R C -0.058 176.227 176.300 -0.024 0.000 0.898 142 R CA -0.115 55.968 56.100 -0.028 0.000 1.046 142 R CB 0.277 30.488 30.300 -0.149 0.000 1.026 142 R HN 0.432 nan 8.270 nan 0.000 0.512 143 N N 1.695 120.398 118.700 0.005 0.000 2.437 143 N HA 0.032 4.772 4.740 -0.001 0.000 0.259 143 N C 0.236 175.747 175.510 0.002 0.000 0.983 143 N CA -0.077 52.974 53.050 0.002 0.000 0.937 143 N CB 1.993 40.492 38.487 0.019 0.000 1.122 143 N HN 0.007 nan 8.380 nan 0.000 0.499 144 K N 2.376 122.768 120.400 -0.014 0.000 2.113 144 K HA -0.191 4.129 4.320 -0.001 0.000 0.208 144 K C 1.552 178.166 176.600 0.023 0.000 1.047 144 K CA 1.406 57.684 56.287 -0.015 0.000 0.928 144 K CB 0.058 32.537 32.500 -0.035 0.000 0.716 144 K HN 0.591 nan 8.250 nan 0.000 0.446 145 A N 1.149 123.988 122.820 0.031 0.000 1.933 145 A HA -0.210 4.110 4.320 -0.001 0.000 0.218 145 A C 1.966 179.595 177.584 0.075 0.000 1.175 145 A CA 1.520 53.588 52.037 0.051 0.000 0.628 145 A CB -0.410 18.615 19.000 0.041 0.000 0.814 145 A HN 0.503 nan 8.150 nan 0.000 0.444 146 Q N -0.581 119.258 119.800 0.066 0.000 2.172 146 Q HA 0.035 4.374 4.340 -0.001 0.000 0.200 146 Q C 2.035 178.112 176.000 0.127 0.000 0.964 146 Q CA 0.969 56.825 55.803 0.088 0.000 0.855 146 Q CB -0.240 28.532 28.738 0.055 0.000 0.918 146 Q HN 0.664 nan 8.270 nan 0.000 0.444 147 L N 0.675 121.954 121.223 0.094 0.000 2.056 147 L HA -0.172 4.167 4.340 -0.001 0.000 0.207 147 L C 2.530 179.540 176.870 0.232 0.000 1.078 147 L CA 1.150 56.063 54.840 0.122 0.000 0.749 147 L CB -0.316 41.761 42.059 0.029 0.000 0.901 147 L HN 0.150 nan 8.230 nan 0.000 0.433 148 K N 0.318 120.838 120.400 0.200 0.000 2.025 148 K HA -0.156 4.163 4.320 -0.001 0.000 0.207 148 K C 2.169 178.952 176.600 0.304 0.000 1.049 148 K CA 1.313 57.773 56.287 0.288 0.000 0.933 148 K CB -0.094 32.528 32.500 0.202 0.000 0.714 148 K HN 0.239 nan 8.250 nan 0.000 0.438 149 A N 0.480 123.428 122.820 0.214 0.000 1.902 149 A HA -0.172 4.147 4.320 -0.001 0.000 0.217 149 A C 2.031 179.751 177.584 0.227 0.000 1.181 149 A CA 1.399 53.537 52.037 0.168 0.000 0.623 149 A CB -0.871 18.207 19.000 0.131 0.000 0.818 149 A HN 0.500 nan 8.150 nan 0.000 0.443 150 F N -1.176 118.867 119.950 0.156 0.000 2.216 150 F HA -0.155 4.372 4.527 -0.001 0.000 0.300 150 F C 1.923 177.909 175.800 0.309 0.000 1.085 150 F CA 1.738 59.871 58.000 0.221 0.000 1.326 150 F CB -0.274 38.855 39.000 0.215 0.000 1.027 150 F HN 0.525 nan 8.300 nan 0.000 0.497 151 W N 1.690 123.126 121.300 0.226 0.000 2.379 151 W HA -0.117 4.542 4.660 -0.001 0.000 0.307 151 W C 2.196 178.728 176.519 0.021 0.000 1.200 151 W CA 2.028 59.443 57.345 0.118 0.000 1.297 151 W CB -0.727 28.800 29.460 0.112 0.000 1.140 151 W HN 0.095 nan 8.180 nan 0.000 0.507 152 E N 0.012 120.159 120.200 -0.087 0.000 2.110 152 E HA -0.259 4.090 4.350 -0.001 0.000 0.193 152 E C 2.160 178.600 176.600 -0.267 0.000 0.988 152 E CA 1.492 57.713 56.400 -0.300 0.000 0.804 152 E CB -0.354 29.247 29.700 -0.165 0.000 0.745 152 E HN 0.217 nan 8.360 nan 0.000 0.458 153 K N 0.164 120.420 120.400 -0.240 0.000 2.057 153 K HA -0.149 4.170 4.320 -0.001 0.000 0.206 153 K C 1.688 177.970 176.600 -0.530 0.000 1.050 153 K CA 1.195 57.246 56.287 -0.394 0.000 0.935 153 K CB 0.097 32.298 32.500 -0.498 0.000 0.715 153 K HN 0.255 nan 8.250 nan 0.000 0.439 154 H N -0.903 118.014 119.070 -0.254 0.000 2.648 154 H HA 0.168 4.724 4.556 -0.001 0.000 0.265 154 H C 0.948 176.211 175.328 -0.109 0.000 0.961 154 H CA 0.739 56.660 56.048 -0.213 0.000 1.185 154 H CB 0.889 30.449 29.762 -0.336 0.000 1.449 154 H HN 0.198 nan 8.280 nan 0.000 0.523 155 S N -0.239 115.415 115.700 -0.076 0.000 1.891 155 S HA -0.209 4.260 4.470 -0.001 0.000 0.224 155 S C 0.357 175.047 174.600 0.150 0.000 0.993 155 S CA 1.907 60.043 58.200 -0.106 0.000 1.595 155 S CB -0.698 62.460 63.200 -0.071 0.000 2.103 155 S HN 0.536 nan 8.310 nan 0.000 0.555 156 D N 1.312 121.842 120.400 0.216 0.000 2.469 156 D HA 0.616 5.255 4.640 -0.001 0.000 0.251 156 D C -0.464 176.007 176.300 0.284 0.000 1.173 156 D CA -0.380 53.758 54.000 0.231 0.000 0.882 156 D CB 0.745 41.629 40.800 0.139 0.000 1.129 156 D HN 0.600 nan 8.370 nan 0.000 0.549 157 I N -0.456 120.298 120.570 0.307 0.000 2.846 157 I HA 0.591 4.760 4.170 -0.001 0.000 0.307 157 I C -0.838 175.420 176.117 0.236 0.000 1.053 157 I CA -1.001 60.481 61.300 0.304 0.000 1.050 157 I CB 2.466 40.707 38.000 0.401 0.000 1.239 157 I HN 0.004 nan 8.210 nan 0.000 0.439 158 I N 4.563 125.280 120.570 0.245 0.000 2.378 158 I HA 0.486 4.656 4.170 -0.001 0.000 0.291 158 I C -0.499 175.712 176.117 0.155 0.000 0.992 158 I CA -0.513 60.906 61.300 0.199 0.000 1.154 158 I CB 1.581 39.699 38.000 0.196 0.000 1.315 158 I HN 0.540 nan 8.210 nan 0.000 0.448 159 L N 7.584 128.893 121.223 0.145 0.000 2.346 159 L HA 0.554 4.893 4.340 -0.001 0.000 0.276 159 L C -0.283 176.678 176.870 0.151 0.000 1.006 159 L CA -0.582 54.321 54.840 0.105 0.000 0.817 159 L CB 1.711 43.800 42.059 0.051 0.000 1.272 159 L HN 0.576 nan 8.230 nan 0.000 0.421 160 K N 2.731 123.191 120.400 0.101 0.000 2.536 160 K HA 0.651 4.971 4.320 -0.001 0.000 0.269 160 K C -3.129 173.516 176.600 0.075 0.000 0.965 160 K CA -1.797 54.551 56.287 0.102 0.000 0.860 160 K CB 2.394 34.934 32.500 0.068 0.000 1.423 160 K HN 0.118 nan 8.250 nan 0.000 0.438 161 P HA 0.173 nan 4.420 nan 0.000 0.277 161 P C 0.214 177.541 177.300 0.045 0.000 1.271 161 P CA -0.607 62.530 63.100 0.063 0.000 0.795 161 P CB 0.951 32.692 31.700 0.069 0.000 1.101 162 L N -0.055 121.197 121.223 0.050 0.000 2.616 162 L HA 0.073 4.412 4.340 -0.001 0.000 0.229 162 L C 1.546 178.418 176.870 0.003 0.000 1.110 162 L CA 0.645 55.499 54.840 0.023 0.000 0.884 162 L CB -0.509 41.577 42.059 0.044 0.000 1.115 162 L HN 0.371 nan 8.230 nan 0.000 0.481 163 D N -0.710 119.716 120.400 0.044 0.000 2.388 163 D HA 0.053 4.692 4.640 -0.001 0.000 0.208 163 D C 1.109 177.427 176.300 0.030 0.000 1.035 163 D CA 0.295 54.335 54.000 0.067 0.000 0.875 163 D CB -0.026 40.847 40.800 0.122 0.000 0.984 163 D HN 0.030 nan 8.370 nan 0.000 0.508 164 G N 0.189 109.000 108.800 0.018 0.000 2.537 164 G HA2 0.630 4.589 3.960 -0.001 0.000 0.297 164 G HA3 0.630 4.589 3.960 -0.001 0.000 0.297 164 G C 0.135 175.028 174.900 -0.011 0.000 1.310 164 G CA -0.357 44.747 45.100 0.007 0.000 1.027 164 G HN 0.201 nan 8.290 nan 0.000 0.505 165 M N -2.609 116.985 119.600 -0.010 0.000 2.843 165 M HA 0.646 5.125 4.480 -0.001 0.000 0.273 165 M C 0.471 176.766 176.300 -0.009 0.000 1.286 165 M CA -0.166 55.124 55.300 -0.016 0.000 0.807 165 M CB 0.540 33.127 32.600 -0.021 0.000 1.684 165 M HN 2.074 nan 8.290 nan 0.000 0.458 166 G N 0.083 108.878 108.800 -0.010 0.000 2.168 166 G HA2 0.118 4.078 3.960 -0.001 0.000 0.257 166 G HA3 0.118 4.078 3.960 -0.001 0.000 0.257 166 G C 1.197 176.088 174.900 -0.014 0.000 0.997 166 G CA 1.252 46.346 45.100 -0.008 0.000 0.708 166 G HN 2.573 nan 8.290 nan 0.000 0.520 167 G N -1.797 106.993 108.800 -0.016 0.000 2.132 167 G HA2 0.226 4.186 3.960 -0.001 0.000 0.228 167 G HA3 0.226 4.186 3.960 -0.001 0.000 0.228 167 G C 0.659 175.538 174.900 -0.035 0.000 1.000 167 G CA 1.000 46.084 45.100 -0.026 0.000 0.693 167 G HN 2.292 nan 8.290 nan 0.000 0.515 168 A N 0.153 122.962 122.820 -0.019 0.000 2.492 168 A HA 0.686 5.006 4.320 -0.001 0.000 0.254 168 A C 1.548 179.127 177.584 -0.008 0.000 1.091 168 A CA 1.256 53.285 52.037 -0.013 0.000 0.768 168 A CB 0.031 19.035 19.000 0.006 0.000 1.028 168 A HN 1.816 nan 8.150 nan 0.000 0.498 169 S N 0.559 116.240 115.700 -0.032 0.000 3.549 169 S HA -0.131 4.339 4.470 -0.001 0.000 0.366 169 S C 0.222 174.806 174.600 -0.027 0.000 1.012 169 S CA 0.706 58.897 58.200 -0.016 0.000 1.141 169 S CB -1.519 61.770 63.200 0.149 0.000 0.910 169 S HN 0.589 nan 8.310 nan 0.000 0.471 170 I N 1.917 122.401 120.570 -0.144 0.000 2.312 170 I HA 0.373 4.543 4.170 -0.001 0.000 0.291 170 I C 0.329 176.328 176.117 -0.196 0.000 1.031 170 I CA 0.163 61.429 61.300 -0.056 0.000 1.293 170 I CB -0.052 37.928 38.000 -0.033 0.000 1.403 170 I HN 0.076 nan 8.210 nan 0.000 0.484 171 F N 5.476 125.425 119.950 -0.002 0.000 2.450 171 F HA 0.533 5.059 4.527 -0.001 0.000 0.332 171 F C 0.758 176.552 175.800 -0.009 0.000 1.093 171 F CA -0.720 57.269 58.000 -0.019 0.000 1.003 171 F CB 1.308 40.281 39.000 -0.046 0.000 1.151 171 F HN 0.354 nan 8.300 nan 0.000 0.474 172 R N 1.901 122.484 120.500 0.138 0.000 2.387 172 R HA 0.714 5.053 4.340 -0.001 0.000 0.314 172 R C -2.005 174.309 176.300 0.024 0.000 0.958 172 R CA -0.492 55.648 56.100 0.067 0.000 0.846 172 R CB 1.432 31.720 30.300 -0.021 0.000 1.147 172 R HN 0.568 nan 8.270 nan 0.000 0.447 173 V N 5.930 125.839 119.914 -0.009 0.000 2.284 173 V HA 0.278 4.398 4.120 -0.001 0.000 0.274 173 V C -0.186 175.948 176.094 0.067 0.000 1.023 173 V CA -0.726 61.502 62.300 -0.119 0.000 0.808 173 V CB 1.007 32.582 31.823 -0.414 0.000 1.035 173 V HN 0.781 nan 8.190 nan 0.000 0.445 174 K N 2.144 122.605 120.400 0.101 0.000 2.179 174 K HA 0.476 4.796 4.320 -0.001 0.000 0.238 174 K C 0.155 176.981 176.600 0.377 0.000 1.033 174 K CA -0.860 55.532 56.287 0.175 0.000 0.926 174 K CB 1.375 33.891 32.500 0.027 0.000 1.151 174 K HN 0.587 nan 8.250 nan 0.000 0.492 175 E N 0.037 120.393 120.200 0.259 0.000 2.480 175 E HA -0.027 4.322 4.350 -0.001 0.000 0.258 175 E C 0.480 177.209 176.600 0.216 0.000 0.984 175 E CA 1.063 57.580 56.400 0.196 0.000 0.930 175 E CB -0.035 29.688 29.700 0.039 0.000 0.936 175 E HN 0.723 nan 8.360 nan 0.000 0.466 176 G N 4.009 112.977 108.800 0.279 0.000 2.148 176 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.254 176 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.254 176 G C -0.030 174.991 174.900 0.202 0.000 0.981 176 G CA 0.340 45.564 45.100 0.207 0.000 0.670 176 G HN 0.742 nan 8.290 nan 0.000 0.528 177 D N 0.698 121.243 120.400 0.242 0.000 2.425 177 D HA 0.433 5.073 4.640 -0.001 0.000 0.247 177 D C -0.014 176.308 176.300 0.036 0.000 1.147 177 D CA -0.969 53.076 54.000 0.075 0.000 0.879 177 D CB 0.920 41.707 40.800 -0.022 0.000 1.179 177 D HN 0.104 nan 8.370 nan 0.000 0.456 178 P HA 0.082 nan 4.420 nan 0.000 0.253 178 P C -0.442 176.833 177.300 -0.042 0.000 1.260 178 P CA 0.172 63.278 63.100 0.009 0.000 0.800 178 P CB 0.380 32.091 31.700 0.018 0.000 1.162 179 N N -0.288 118.350 118.700 -0.104 0.000 2.238 179 N HA 0.068 4.807 4.740 -0.001 0.000 0.235 179 N C 1.339 176.711 175.510 -0.230 0.000 1.209 179 N CA -0.330 52.638 53.050 -0.135 0.000 0.879 179 N CB 0.076 38.502 38.487 -0.101 0.000 1.136 179 N HN 0.069 nan 8.380 nan 0.000 0.517 180 L N 0.952 121.981 121.223 -0.323 0.000 2.012 180 L HA -0.086 4.254 4.340 -0.001 0.000 0.210 180 L C 1.937 178.651 176.870 -0.259 0.000 1.073 180 L CA 1.962 56.560 54.840 -0.404 0.000 0.748 180 L CB -1.070 40.664 42.059 -0.542 0.000 0.891 180 L HN 0.151 nan 8.230 nan 0.000 0.431 181 G N -0.815 107.880 108.800 -0.175 0.000 2.459 181 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.217 181 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.217 181 G C 1.684 176.483 174.900 -0.168 0.000 1.183 181 G CA 1.041 46.061 45.100 -0.133 0.000 0.776 181 G HN 0.343 nan 8.290 nan 0.000 0.552 182 V N 0.708 120.524 119.914 -0.163 0.000 2.667 182 V HA 0.011 4.131 4.120 -0.001 0.000 0.252 182 V C 2.714 178.651 176.094 -0.261 0.000 1.065 182 V CA 1.254 63.450 62.300 -0.173 0.000 1.083 182 V CB -0.223 31.533 31.823 -0.112 0.000 0.692 182 V HN 0.444 nan 8.190 nan 0.000 0.468 183 I N 0.157 120.520 120.570 -0.346 0.000 2.315 183 I HA -0.131 4.038 4.170 -0.001 0.000 0.248 183 I C 2.606 178.461 176.117 -0.437 0.000 1.117 183 I CA 1.326 62.289 61.300 -0.561 0.000 1.404 183 I CB -0.509 37.081 38.000 -0.683 0.000 1.071 183 I HN 0.364 nan 8.210 nan 0.000 0.419 184 A N 0.562 123.196 122.820 -0.311 0.000 1.872 184 A HA -0.185 4.134 4.320 -0.001 0.000 0.214 184 A C 2.170 179.604 177.584 -0.250 0.000 1.187 184 A CA 1.389 53.285 52.037 -0.236 0.000 0.614 184 A CB -0.553 18.343 19.000 -0.173 0.000 0.826 184 A HN 0.381 nan 8.150 nan 0.000 0.442 185 E N -0.651 119.367 120.200 -0.304 0.000 2.118 185 E HA -0.150 4.199 4.350 -0.001 0.000 0.195 185 E C 2.002 178.360 176.600 -0.402 0.000 0.992 185 E CA 1.709 57.822 56.400 -0.479 0.000 0.804 185 E CB -0.285 29.029 29.700 -0.642 0.000 0.741 185 E HN 0.610 nan 8.360 nan 0.000 0.458 186 T N 0.967 115.355 114.554 -0.277 0.000 2.732 186 T HA -0.048 4.301 4.350 -0.001 0.000 0.261 186 T C 1.897 176.517 174.700 -0.134 0.000 1.040 186 T CA 0.694 62.691 62.100 -0.173 0.000 1.145 186 T CB -0.111 68.649 68.868 -0.180 0.000 0.866 186 T HN 0.076 nan 8.240 nan 0.000 0.427 187 L N 1.289 122.411 121.223 -0.167 0.000 2.217 187 L HA -0.014 4.325 4.340 -0.001 0.000 0.211 187 L C 2.637 179.471 176.870 -0.060 0.000 1.107 187 L CA 1.253 56.042 54.840 -0.084 0.000 0.783 187 L CB -0.576 41.427 42.059 -0.093 0.000 0.919 187 L HN 0.432 nan 8.230 nan 0.000 0.442 188 T N -4.635 109.862 114.554 -0.094 0.000 3.086 188 T HA 0.076 4.426 4.350 -0.001 0.000 0.250 188 T C 0.579 175.242 174.700 -0.062 0.000 1.074 188 T CA -0.352 61.703 62.100 -0.076 0.000 0.988 188 T CB -0.037 68.777 68.868 -0.090 0.000 0.988 188 T HN 0.264 nan 8.240 nan 0.000 0.530 189 E N 1.368 121.538 120.200 -0.050 0.000 2.210 189 E HA -0.240 4.110 4.350 -0.001 0.000 0.201 189 E C -0.628 176.044 176.600 0.120 0.000 1.339 189 E CA 0.382 56.804 56.400 0.036 0.000 0.699 189 E CB -1.891 27.834 29.700 0.043 0.000 1.126 189 E HN 0.863 nan 8.360 nan 0.000 0.355 190 H N -2.201 116.840 119.070 -0.048 0.000 2.770 190 H HA -0.195 4.360 4.556 -0.001 0.000 0.309 190 H C 1.044 176.343 175.328 -0.049 0.000 1.206 190 H CA 1.866 57.887 56.048 -0.044 0.000 1.147 190 H CB -1.557 28.184 29.762 -0.035 0.000 1.422 190 H HN 0.785 nan 8.280 nan 0.000 0.420 191 G N -1.130 107.658 108.800 -0.021 0.000 2.136 191 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.242 191 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.242 191 G C 1.008 175.866 174.900 -0.070 0.000 0.989 191 G CA 0.905 45.978 45.100 -0.045 0.000 0.682 191 G HN 1.118 nan 8.290 nan 0.000 0.522 192 T N -3.105 111.410 114.554 -0.066 0.000 3.023 192 T HA 0.492 4.841 4.350 -0.001 0.000 0.253 192 T C 0.857 175.463 174.700 -0.156 0.000 1.038 192 T CA 0.193 62.236 62.100 -0.095 0.000 0.962 192 T CB 0.609 69.454 68.868 -0.039 0.000 1.018 192 T HN 0.492 nan 8.240 nan 0.000 0.521 193 R N 0.286 120.692 120.500 -0.156 0.000 2.686 193 R HA 0.525 4.865 4.340 -0.001 0.000 0.286 193 R C -1.437 174.753 176.300 -0.184 0.000 0.969 193 R CA -0.843 55.158 56.100 -0.165 0.000 0.898 193 R CB 1.395 31.667 30.300 -0.048 0.000 1.183 193 R HN 0.179 nan 8.270 nan 0.000 0.456 194 Y N 1.003 121.308 120.300 0.008 0.000 2.397 194 Y HA 0.153 4.703 4.550 -0.001 0.000 0.335 194 Y C 1.002 176.896 175.900 -0.010 0.000 1.213 194 Y CA -0.294 57.803 58.100 -0.004 0.000 1.391 194 Y CB 0.609 39.072 38.460 0.003 0.000 1.293 194 Y HN 0.626 nan 8.280 nan 0.000 0.557 195 C N 2.514 121.896 119.300 0.137 0.000 3.108 195 C HA 0.843 5.303 4.460 -0.001 0.000 0.321 195 C C -0.552 174.456 174.990 0.029 0.000 1.357 195 C CA -1.420 57.636 59.018 0.065 0.000 1.562 195 C CB 1.536 29.286 27.740 0.016 0.000 2.003 195 C HN 0.935 nan 8.230 nan 0.000 0.460 196 M N 2.231 121.831 119.600 0.001 0.000 2.311 196 M HA 0.666 5.146 4.480 -0.001 0.000 0.325 196 M C -0.462 175.802 176.300 -0.061 0.000 1.061 196 M CA -0.193 55.081 55.300 -0.043 0.000 0.957 196 M CB 1.722 34.309 32.600 -0.022 0.000 1.646 196 M HN 1.145 nan 8.290 nan 0.000 0.434 197 A N 4.637 127.360 122.820 -0.161 0.000 2.337 197 A HA 0.798 5.118 4.320 -0.001 0.000 0.329 197 A C -1.308 176.203 177.584 -0.120 0.000 1.146 197 A CA -0.529 51.422 52.037 -0.144 0.000 0.800 197 A CB 1.479 20.291 19.000 -0.313 0.000 1.220 197 A HN 0.869 nan 8.150 nan 0.000 0.472 198 Q N 0.983 120.876 119.800 0.155 0.000 2.416 198 Q HA 0.281 4.620 4.340 -0.001 0.000 0.281 198 Q C -1.062 175.124 176.000 0.311 0.000 1.067 198 Q CA -1.162 54.778 55.803 0.227 0.000 0.809 198 Q CB 2.132 30.933 28.738 0.105 0.000 1.418 198 Q HN 0.925 nan 8.270 nan 0.000 0.411 199 N N 0.878 119.659 118.700 0.136 0.000 2.518 199 N HA -0.004 4.736 4.740 -0.001 0.000 0.266 199 N C -0.899 174.672 175.510 0.101 0.000 1.196 199 N CA -0.111 52.931 53.050 -0.012 0.000 0.947 199 N CB 0.830 39.127 38.487 -0.316 0.000 1.098 199 N HN 0.556 nan 8.380 nan 0.000 0.450 200 Y N 1.535 121.860 120.300 0.041 0.000 2.497 200 Y HA 0.218 4.767 4.550 -0.001 0.000 0.334 200 Y C -0.339 175.576 175.900 0.025 0.000 1.199 200 Y CA -0.264 57.864 58.100 0.046 0.000 1.425 200 Y CB 0.516 39.016 38.460 0.066 0.000 1.291 200 Y HN 0.465 nan 8.280 nan 0.000 0.562 201 L N 9.660 130.499 121.223 -0.640 0.000 2.283 201 L HA 0.283 4.622 4.340 -0.001 0.000 0.281 201 L C -1.772 174.665 176.870 -0.722 0.000 1.033 201 L CA -1.829 52.721 54.840 -0.483 0.000 0.848 201 L CB 1.241 43.132 42.059 -0.281 0.000 1.226 201 L HN 0.609 nan 8.230 nan 0.000 0.429 202 P HA -0.253 nan 4.420 nan 0.000 0.217 202 P C 1.480 178.697 177.300 -0.138 0.000 1.148 202 P CA 1.233 64.217 63.100 -0.193 0.000 0.834 202 P CB 0.322 32.034 31.700 0.020 0.000 0.783 203 A N -0.788 121.948 122.820 -0.139 0.000 2.186 203 A HA -0.193 4.126 4.320 -0.001 0.000 0.219 203 A C 1.989 179.518 177.584 -0.091 0.000 1.159 203 A CA 0.930 52.913 52.037 -0.089 0.000 0.680 203 A CB -1.590 17.361 19.000 -0.082 0.000 0.787 203 A HN 0.170 nan 8.150 nan 0.000 0.467 204 I N -0.483 120.003 120.570 -0.140 0.000 2.530 204 I HA -0.207 3.963 4.170 -0.001 0.000 0.257 204 I C 1.735 177.835 176.117 -0.028 0.000 1.179 204 I CA 1.418 62.665 61.300 -0.088 0.000 1.440 204 I CB -0.181 37.751 38.000 -0.113 0.000 1.087 204 I HN 0.101 nan 8.210 nan 0.000 0.440 205 K N 0.464 120.858 120.400 -0.009 0.000 2.209 205 K HA -0.106 4.213 4.320 -0.001 0.000 0.204 205 K C 1.315 177.918 176.600 0.006 0.000 1.048 205 K CA 1.226 57.523 56.287 0.016 0.000 0.940 205 K CB -0.571 31.948 32.500 0.031 0.000 0.729 205 K HN 0.473 nan 8.250 nan 0.000 0.451 206 D N 0.080 120.476 120.400 -0.007 0.000 2.340 206 D HA 0.107 4.746 4.640 -0.001 0.000 0.220 206 D C 0.627 176.921 176.300 -0.009 0.000 1.039 206 D CA 0.448 54.445 54.000 -0.005 0.000 0.866 206 D CB 0.525 41.319 40.800 -0.010 0.000 0.913 206 D HN 0.238 nan 8.370 nan 0.000 0.523 207 G N 1.296 110.087 108.800 -0.014 0.000 2.592 207 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.685 207 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.685 207 G C -1.398 173.484 174.900 -0.029 0.000 1.278 207 G CA -0.923 44.168 45.100 -0.015 0.000 0.822 207 G HN -0.008 nan 8.290 nan 0.000 0.652 208 D N 1.127 121.511 120.400 -0.028 0.000 2.380 208 D HA 0.365 5.005 4.640 -0.001 0.000 0.230 208 D C 0.405 176.683 176.300 -0.037 0.000 1.154 208 D CA -0.061 53.916 54.000 -0.037 0.000 0.859 208 D CB 0.517 41.298 40.800 -0.031 0.000 1.045 208 D HN 0.407 nan 8.370 nan 0.000 0.495 209 K N 2.717 123.087 120.400 -0.050 0.000 2.258 209 K HA 0.213 4.533 4.320 -0.001 0.000 0.284 209 K C 0.207 176.767 176.600 -0.066 0.000 1.051 209 K CA -0.794 55.460 56.287 -0.054 0.000 0.923 209 K CB 1.331 33.789 32.500 -0.071 0.000 1.046 209 K HN 0.109 nan 8.250 nan 0.000 0.474 210 R N 2.846 123.313 120.500 -0.056 0.000 2.216 210 R HA 0.161 4.501 4.340 -0.001 0.000 0.332 210 R C -1.274 174.971 176.300 -0.091 0.000 1.056 210 R CA -0.332 55.727 56.100 -0.068 0.000 0.901 210 R CB 0.481 30.756 30.300 -0.042 0.000 1.039 210 R HN 0.335 nan 8.270 nan 0.000 0.456 211 V N 7.094 126.930 119.914 -0.130 0.000 2.384 211 V HA 0.365 4.485 4.120 -0.001 0.000 0.287 211 V C 0.051 176.037 176.094 -0.181 0.000 1.020 211 V CA -0.785 61.414 62.300 -0.170 0.000 0.850 211 V CB 1.414 33.111 31.823 -0.209 0.000 0.987 211 V HN 0.647 nan 8.190 nan 0.000 0.436 212 L N 5.478 126.601 121.223 -0.167 0.000 2.312 212 L HA 0.614 4.953 4.340 -0.001 0.000 0.281 212 L C -0.558 176.206 176.870 -0.176 0.000 1.070 212 L CA -0.557 54.163 54.840 -0.201 0.000 0.805 212 L CB 1.712 43.720 42.059 -0.086 0.000 1.174 212 L HN 0.372 nan 8.230 nan 0.000 0.434 213 V N 4.025 123.811 119.914 -0.214 0.000 2.444 213 V HA 0.331 4.450 4.120 -0.001 0.000 0.294 213 V C -0.160 175.910 176.094 -0.041 0.000 1.022 213 V CA -0.676 61.556 62.300 -0.114 0.000 0.850 213 V CB 1.964 33.716 31.823 -0.119 0.000 0.992 213 V HN 0.393 nan 8.190 nan 0.000 0.426 214 V N 3.739 123.692 119.914 0.064 0.000 2.311 214 V HA 0.356 4.475 4.120 -0.001 0.000 0.275 214 V C 0.436 176.588 176.094 0.098 0.000 1.022 214 V CA -0.284 62.108 62.300 0.154 0.000 0.830 214 V CB 0.878 32.809 31.823 0.180 0.000 1.012 214 V HN 1.029 nan 8.190 nan 0.000 0.452 215 D N 4.731 125.187 120.400 0.094 0.000 2.740 215 D HA -0.198 4.442 4.640 -0.001 0.000 0.231 215 D C 1.352 177.682 176.300 0.051 0.000 1.194 215 D CA 1.875 55.916 54.000 0.069 0.000 0.673 215 D CB -0.961 39.880 40.800 0.068 0.000 0.995 215 D HN 1.273 nan 8.370 nan 0.000 0.411 216 G N -0.339 108.484 108.800 0.038 0.000 2.267 216 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.257 216 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.257 216 G C 0.127 175.045 174.900 0.030 0.000 0.998 216 G CA 0.424 45.542 45.100 0.030 0.000 0.620 216 G HN 0.456 nan 8.290 nan 0.000 0.529 217 E N 1.945 122.170 120.200 0.042 0.000 2.167 217 E HA 0.417 4.767 4.350 -0.001 0.000 0.284 217 E C -2.424 174.197 176.600 0.035 0.000 1.016 217 E CA -1.922 54.512 56.400 0.056 0.000 0.817 217 E CB 1.394 31.135 29.700 0.068 0.000 1.080 217 E HN 0.226 nan 8.360 nan 0.000 0.397 218 P HA 0.042 nan 4.420 nan 0.000 0.276 218 P C -0.210 177.038 177.300 -0.087 0.000 1.235 218 P CA -0.315 62.732 63.100 -0.089 0.000 0.772 218 P CB 0.612 32.194 31.700 -0.195 0.000 0.871 219 V N 7.117 126.971 119.914 -0.101 0.000 2.585 219 V HA 0.038 4.157 4.120 -0.001 0.000 0.296 219 V C -0.843 175.113 176.094 -0.230 0.000 1.035 219 V CA -0.615 61.644 62.300 -0.069 0.000 1.084 219 V CB 0.558 32.381 31.823 -0.000 0.000 0.953 219 V HN 0.635 nan 8.190 nan 0.000 0.483 220 P HA -0.001 nan 4.420 nan 0.000 0.242 220 P C -0.561 176.219 177.300 -0.867 0.000 1.197 220 P CA 0.769 63.558 63.100 -0.519 0.000 0.765 220 P CB 0.070 31.576 31.700 -0.324 0.000 0.936 221 Y N -0.159 119.960 120.300 -0.302 0.000 2.512 221 Y HA 0.384 4.934 4.550 -0.001 0.000 0.348 221 Y C 0.969 176.726 175.900 -0.238 0.000 0.990 221 Y CA -0.948 56.917 58.100 -0.391 0.000 1.033 221 Y CB 1.276 39.346 38.460 -0.650 0.000 1.259 221 Y HN 0.040 nan 8.280 nan 0.000 0.461 222 C N 1.162 120.441 119.300 -0.035 0.000 2.967 222 C HA 0.923 5.382 4.460 -0.001 0.000 0.372 222 C C -1.235 173.780 174.990 0.041 0.000 1.455 222 C CA -1.161 57.836 59.018 -0.035 0.000 1.638 222 C CB 1.263 28.936 27.740 -0.112 0.000 2.096 222 C HN 0.871 nan 8.230 nan 0.000 0.466 223 L N 1.780 123.018 121.223 0.024 0.000 2.372 223 L HA 0.733 5.073 4.340 -0.001 0.000 0.274 223 L C 0.105 176.984 176.870 0.016 0.000 0.988 223 L CA -0.222 54.645 54.840 0.045 0.000 0.833 223 L CB 1.184 43.268 42.059 0.042 0.000 1.236 223 L HN 1.155 nan 8.230 nan 0.000 0.410 224 A N 4.919 127.752 122.820 0.021 0.000 2.328 224 A HA 0.764 5.083 4.320 -0.001 0.000 0.284 224 A C -0.297 177.291 177.584 0.006 0.000 1.160 224 A CA -0.493 51.546 52.037 0.004 0.000 0.818 224 A CB 0.270 19.274 19.000 0.007 0.000 1.087 224 A HN 0.742 nan 8.150 nan 0.000 0.504 225 R N 1.778 122.276 120.500 -0.003 0.000 2.265 225 R HA 0.507 4.846 4.340 -0.001 0.000 0.328 225 R C -1.195 175.104 176.300 -0.002 0.000 0.969 225 R CA -0.033 56.066 56.100 -0.001 0.000 0.832 225 R CB 1.118 31.415 30.300 -0.005 0.000 1.139 225 R HN 0.666 nan 8.270 nan 0.000 0.457 226 I N 5.336 125.908 120.570 0.003 0.000 2.315 226 I HA 0.287 4.456 4.170 -0.001 0.000 0.291 226 I C -1.988 174.133 176.117 0.006 0.000 1.006 226 I CA -2.316 58.987 61.300 0.005 0.000 1.265 226 I CB 1.425 39.429 38.000 0.007 0.000 1.387 226 I HN 0.337 nan 8.210 nan 0.000 0.475 227 P HA 0.041 nan 4.420 nan 0.000 0.268 227 P C -1.135 176.170 177.300 0.009 0.000 1.208 227 P CA -0.235 62.872 63.100 0.011 0.000 0.777 227 P CB 0.446 32.159 31.700 0.022 0.000 0.875 228 Q N 1.454 121.257 119.800 0.005 0.000 2.321 228 Q HA 0.468 4.808 4.340 -0.001 0.000 0.270 228 Q C 0.841 176.842 176.000 0.001 0.000 1.032 228 Q CA -0.077 55.727 55.803 0.003 0.000 0.784 228 Q CB 2.120 30.858 28.738 -0.001 0.000 1.264 228 Q HN 0.777 nan 8.270 nan 0.000 0.448 229 G N 2.735 111.537 108.800 0.003 0.000 2.557 229 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.292 229 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.292 229 G C 0.359 175.260 174.900 0.002 0.000 1.162 229 G CA -0.166 44.935 45.100 0.002 0.000 0.964 229 G HN 0.795 nan 8.290 nan 0.000 0.541 230 G N 0.602 109.401 108.800 -0.003 0.000 3.939 230 G HA2 0.513 4.472 3.960 -0.001 0.000 0.268 230 G HA3 0.513 4.472 3.960 -0.001 0.000 0.268 230 G C -0.215 174.679 174.900 -0.011 0.000 1.172 230 G CA 0.977 46.074 45.100 -0.005 0.000 1.614 230 G HN 0.602 nan 8.290 nan 0.000 0.639 231 E N -0.332 119.865 120.200 -0.005 0.000 2.263 231 E HA 0.411 4.761 4.350 -0.001 0.000 0.268 231 E C 0.918 177.522 176.600 0.006 0.000 0.884 231 E CA -0.614 55.781 56.400 -0.009 0.000 0.766 231 E CB 1.307 31.000 29.700 -0.012 0.000 1.196 231 E HN -0.017 nan 8.360 nan 0.000 0.416 232 T N 2.643 117.197 114.554 -0.000 0.000 3.085 232 T HA 0.103 4.452 4.350 -0.001 0.000 0.263 232 T C 0.327 175.045 174.700 0.029 0.000 1.127 232 T CA 0.487 62.604 62.100 0.029 0.000 1.103 232 T CB -0.029 68.844 68.868 0.009 0.000 0.921 232 T HN 0.087 nan 8.240 nan 0.000 0.510 233 R N 0.723 121.223 120.500 -0.000 0.000 2.294 233 R HA 0.531 4.871 4.340 -0.001 0.000 0.319 233 R C 1.515 177.815 176.300 0.001 0.000 0.984 233 R CA -0.234 55.864 56.100 -0.003 0.000 0.861 233 R CB 0.968 31.254 30.300 -0.023 0.000 1.104 233 R HN 0.133 nan 8.270 nan 0.000 0.451 234 G N 2.455 111.257 108.800 0.002 0.000 2.464 234 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.217 234 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.217 234 G C 0.089 174.985 174.900 -0.005 0.000 1.138 234 G CA -0.169 44.931 45.100 -0.001 0.000 0.793 234 G HN 0.603 nan 8.290 nan 0.000 0.539 235 N N 0.675 119.370 118.700 -0.008 0.000 2.138 235 N HA -0.024 4.716 4.740 -0.001 0.000 0.271 235 N C 1.371 176.877 175.510 -0.006 0.000 1.272 235 N CA -0.042 53.004 53.050 -0.008 0.000 0.819 235 N CB 0.771 39.252 38.487 -0.010 0.000 1.052 235 N HN 0.085 nan 8.380 nan 0.000 0.479 236 L N 1.572 122.793 121.223 -0.003 0.000 2.079 236 L HA -0.268 4.072 4.340 -0.001 0.000 0.210 236 L C 2.322 179.190 176.870 -0.003 0.000 1.081 236 L CA 1.389 56.228 54.840 -0.001 0.000 0.752 236 L CB -0.542 41.518 42.059 0.003 0.000 0.896 236 L HN 0.761 nan 8.230 nan 0.000 0.433 237 A N 0.081 122.899 122.820 -0.003 0.000 1.978 237 A HA -0.070 4.250 4.320 -0.001 0.000 0.220 237 A C 1.953 179.532 177.584 -0.008 0.000 1.170 237 A CA 1.689 53.723 52.037 -0.004 0.000 0.636 237 A CB -0.445 18.553 19.000 -0.002 0.000 0.810 237 A HN 0.395 nan 8.150 nan 0.000 0.448 238 A N -1.715 121.098 122.820 -0.012 0.000 2.842 238 A HA 0.490 4.809 4.320 -0.001 0.000 0.298 238 A C 1.374 178.950 177.584 -0.014 0.000 1.293 238 A CA 0.713 52.740 52.037 -0.017 0.000 0.959 238 A CB -1.121 17.864 19.000 -0.024 0.000 1.119 238 A HN 1.843 nan 8.150 nan 0.000 0.564 239 G N -0.977 107.817 108.800 -0.010 0.000 2.162 239 G HA2 -0.084 3.875 3.960 -0.001 0.000 0.260 239 G HA3 -0.084 3.875 3.960 -0.001 0.000 0.260 239 G C 0.777 175.674 174.900 -0.006 0.000 0.976 239 G CA 0.261 45.356 45.100 -0.009 0.000 0.655 239 G HN 1.527 nan 8.290 nan 0.000 0.533 240 G N -0.579 108.218 108.800 -0.005 0.000 2.544 240 G HA2 0.443 4.403 3.960 -0.001 0.000 0.242 240 G HA3 0.443 4.403 3.960 -0.001 0.000 0.242 240 G C 0.183 175.082 174.900 -0.001 0.000 1.247 240 G CA 0.129 45.228 45.100 -0.002 0.000 0.840 240 G HN 0.596 nan 8.290 nan 0.000 0.578 241 R N 0.975 121.476 120.500 0.001 0.000 2.265 241 R HA 0.485 4.825 4.340 -0.001 0.000 0.319 241 R C 0.350 176.653 176.300 0.005 0.000 1.006 241 R CA -0.355 55.746 56.100 0.001 0.000 0.880 241 R CB 0.817 31.118 30.300 0.001 0.000 1.077 241 R HN 0.566 nan 8.270 nan 0.000 0.454 242 G N 2.473 111.277 108.800 0.007 0.000 2.367 242 G HA2 0.231 4.191 3.960 -0.001 0.000 0.314 242 G HA3 0.231 4.191 3.960 -0.001 0.000 0.314 242 G C -1.132 173.779 174.900 0.020 0.000 1.130 242 G CA -0.377 44.732 45.100 0.014 0.000 0.864 242 G HN 0.653 nan 8.290 nan 0.000 0.486 243 E N 2.522 122.741 120.200 0.032 0.000 2.279 243 E HA 0.350 4.699 4.350 -0.001 0.000 0.252 243 E C -2.639 174.013 176.600 0.086 0.000 0.894 243 E CA -1.988 54.439 56.400 0.045 0.000 0.785 243 E CB 2.500 32.222 29.700 0.037 0.000 1.237 243 E HN 0.194 nan 8.360 nan 0.000 0.418 244 P HA 0.123 nan 4.420 nan 0.000 0.271 244 P C -1.121 176.399 177.300 0.365 0.000 1.216 244 P CA 0.046 63.314 63.100 0.280 0.000 0.771 244 P CB 0.642 32.559 31.700 0.362 0.000 0.864 245 R N 3.536 124.199 120.500 0.272 0.000 2.740 245 R HA 0.491 4.831 4.340 -0.001 0.000 0.273 245 R C -2.732 173.615 176.300 0.079 0.000 0.998 245 R CA -2.404 53.818 56.100 0.202 0.000 0.900 245 R CB 1.332 31.688 30.300 0.094 0.000 1.223 245 R HN 0.238 nan 8.270 nan 0.000 0.466 246 P HA -0.027 nan 4.420 nan 0.000 0.268 246 P C -0.388 176.823 177.300 -0.147 0.000 1.208 246 P CA 0.003 63.044 63.100 -0.099 0.000 0.777 246 P CB 0.478 32.165 31.700 -0.022 0.000 0.875 247 L N 1.397 122.440 121.223 -0.300 0.000 2.453 247 L HA 0.123 4.463 4.340 -0.001 0.000 0.272 247 L C 1.478 178.275 176.870 -0.121 0.000 1.182 247 L CA 0.083 54.704 54.840 -0.364 0.000 0.858 247 L CB -0.074 41.427 42.059 -0.930 0.000 1.120 247 L HN 0.493 nan 8.230 nan 0.000 0.474 248 T N -1.526 112.977 114.554 -0.086 0.000 2.824 248 T HA 0.129 4.479 4.350 -0.001 0.000 0.277 248 T C 1.018 175.799 174.700 0.136 0.000 0.975 248 T CA -0.402 61.718 62.100 0.032 0.000 0.966 248 T CB 1.078 69.949 68.868 0.004 0.000 1.054 248 T HN 0.777 nan 8.240 nan 0.000 0.533 249 E N 0.455 120.751 120.200 0.159 0.000 2.204 249 E HA -0.122 4.227 4.350 -0.001 0.000 0.194 249 E C 1.891 178.576 176.600 0.141 0.000 0.989 249 E CA 1.221 57.746 56.400 0.209 0.000 0.824 249 E CB -0.373 29.389 29.700 0.103 0.000 0.756 249 E HN 0.668 nan 8.360 nan 0.000 0.477 250 S N 0.654 116.389 115.700 0.060 0.000 2.489 250 S HA -0.078 4.391 4.470 -0.001 0.000 0.228 250 S C 1.301 175.896 174.600 -0.007 0.000 0.995 250 S CA 0.720 58.936 58.200 0.027 0.000 0.934 250 S CB 0.048 63.248 63.200 0.000 0.000 0.771 250 S HN 0.161 nan 8.310 nan 0.000 0.522 251 D N 1.209 121.578 120.400 -0.052 0.000 2.117 251 D HA -0.035 4.605 4.640 -0.001 0.000 0.198 251 D C 1.313 177.499 176.300 -0.191 0.000 0.982 251 D CA 0.881 54.779 54.000 -0.170 0.000 0.828 251 D CB -0.318 40.306 40.800 -0.294 0.000 0.967 251 D HN 0.567 nan 8.370 nan 0.000 0.464 252 W N 1.267 122.519 121.300 -0.080 0.000 2.358 252 W HA -0.134 4.526 4.660 -0.001 0.000 0.303 252 W C 2.403 178.880 176.519 -0.071 0.000 1.208 252 W CA 0.413 57.710 57.345 -0.080 0.000 1.274 252 W CB -0.005 29.410 29.460 -0.076 0.000 1.138 252 W HN -0.122 nan 8.180 nan 0.000 0.515 253 K N 0.167 120.670 120.400 0.171 0.000 2.026 253 K HA -0.109 4.210 4.320 -0.001 0.000 0.208 253 K C 1.727 178.341 176.600 0.022 0.000 1.048 253 K CA 1.440 57.776 56.287 0.082 0.000 0.929 253 K CB -0.919 31.611 32.500 0.051 0.000 0.713 253 K HN 0.161 nan 8.250 nan 0.000 0.439 254 I N 0.194 120.750 120.570 -0.023 0.000 2.163 254 I HA -0.269 3.900 4.170 -0.001 0.000 0.240 254 I C 2.183 178.232 176.117 -0.112 0.000 1.081 254 I CA 1.260 62.512 61.300 -0.079 0.000 1.353 254 I CB -0.409 37.527 38.000 -0.106 0.000 1.054 254 I HN 0.103 nan 8.210 nan 0.000 0.407 255 A N 0.659 123.411 122.820 -0.113 0.000 1.948 255 A HA -0.220 4.100 4.320 -0.001 0.000 0.220 255 A C 2.338 179.886 177.584 -0.059 0.000 1.177 255 A CA 1.545 53.507 52.037 -0.125 0.000 0.636 255 A CB -0.508 18.393 19.000 -0.164 0.000 0.815 255 A HN 0.287 nan 8.150 nan 0.000 0.449 256 R N -0.686 119.823 120.500 0.015 0.000 2.148 256 R HA -0.048 4.292 4.340 -0.001 0.000 0.223 256 R C 2.147 178.448 176.300 0.003 0.000 1.088 256 R CA 1.263 57.385 56.100 0.036 0.000 0.985 256 R CB -0.434 29.910 30.300 0.074 0.000 0.880 256 R HN 0.744 nan 8.270 nan 0.000 0.451 257 Q N 0.025 119.811 119.800 -0.025 0.000 2.172 257 Q HA 0.015 4.355 4.340 -0.001 0.000 0.200 257 Q C 2.003 177.966 176.000 -0.063 0.000 0.964 257 Q CA 1.007 56.800 55.803 -0.015 0.000 0.855 257 Q CB 0.139 28.870 28.738 -0.012 0.000 0.918 257 Q HN 0.321 nan 8.270 nan 0.000 0.444 258 I N -0.715 119.731 120.570 -0.207 0.000 2.703 258 I HA -0.028 4.142 4.170 -0.001 0.000 0.259 258 I C 2.231 178.279 176.117 -0.116 0.000 1.151 258 I CA 0.519 61.615 61.300 -0.340 0.000 1.470 258 I CB -0.587 37.052 38.000 -0.601 0.000 1.112 258 I HN 0.207 nan 8.210 nan 0.000 0.437 259 G N 2.985 111.743 108.800 -0.070 0.000 2.649 259 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.220 259 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.220 259 G C -0.593 174.322 174.900 0.025 0.000 1.189 259 G CA 1.294 46.384 45.100 -0.016 0.000 0.777 259 G HN 0.305 nan 8.290 nan 0.000 0.602 260 P HA 0.015 nan 4.420 nan 0.000 0.218 260 P C 1.980 179.333 177.300 0.089 0.000 1.149 260 P CA 1.617 64.755 63.100 0.063 0.000 0.817 260 P CB -0.149 31.588 31.700 0.063 0.000 0.785 261 T N -0.380 114.253 114.554 0.131 0.000 2.777 261 T HA -0.045 4.304 4.350 -0.001 0.000 0.266 261 T C 1.668 176.470 174.700 0.170 0.000 1.040 261 T CA 1.027 63.242 62.100 0.192 0.000 1.141 261 T CB -0.812 68.267 68.868 0.352 0.000 0.868 261 T HN 0.070 nan 8.240 nan 0.000 0.444 262 L N 0.647 121.952 121.223 0.138 0.000 2.093 262 L HA -0.023 4.316 4.340 -0.001 0.000 0.208 262 L C 2.657 179.569 176.870 0.070 0.000 1.085 262 L CA 1.216 56.121 54.840 0.108 0.000 0.755 262 L CB -0.477 41.619 42.059 0.062 0.000 0.904 262 L HN 0.187 nan 8.230 nan 0.000 0.435 263 K N 0.658 121.095 120.400 0.062 0.000 2.025 263 K HA -0.208 4.112 4.320 -0.001 0.000 0.207 263 K C 2.008 178.637 176.600 0.048 0.000 1.049 263 K CA 1.444 57.761 56.287 0.051 0.000 0.933 263 K CB 0.059 32.587 32.500 0.048 0.000 0.714 263 K HN 0.224 nan 8.250 nan 0.000 0.438 264 E N 0.369 120.602 120.200 0.056 0.000 2.085 264 E HA -0.157 4.193 4.350 -0.001 0.000 0.194 264 E C 1.184 177.807 176.600 0.038 0.000 0.994 264 E CA 1.375 57.804 56.400 0.049 0.000 0.801 264 E CB 0.222 29.960 29.700 0.063 0.000 0.743 264 E HN 0.193 nan 8.360 nan 0.000 0.453 265 K N -0.935 119.489 120.400 0.041 0.000 2.458 265 K HA 0.105 4.425 4.320 -0.001 0.000 0.194 265 K C 0.630 177.230 176.600 0.001 0.000 1.024 265 K CA 0.423 56.715 56.287 0.008 0.000 1.108 265 K CB 0.808 33.300 32.500 -0.013 0.000 0.846 265 K HN 0.237 nan 8.250 nan 0.000 0.518 266 G N 1.768 110.579 108.800 0.019 0.000 2.160 266 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.251 266 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.251 266 G C -0.021 174.894 174.900 0.024 0.000 1.008 266 G CA -0.154 44.959 45.100 0.020 0.000 0.724 266 G HN 0.269 nan 8.290 nan 0.000 0.514 267 L N 0.692 121.931 121.223 0.026 0.000 2.389 267 L HA 0.403 4.742 4.340 -0.001 0.000 0.265 267 L C 1.896 178.798 176.870 0.053 0.000 1.167 267 L CA -0.654 54.204 54.840 0.030 0.000 1.045 267 L CB 0.258 42.326 42.059 0.014 0.000 1.351 267 L HN 0.179 nan 8.230 nan 0.000 0.419 268 I N 1.201 121.819 120.570 0.081 0.000 2.439 268 I HA -0.123 4.046 4.170 -0.001 0.000 0.251 268 I C 0.423 176.655 176.117 0.192 0.000 1.139 268 I CA 1.180 62.548 61.300 0.113 0.000 1.438 268 I CB 0.190 38.252 38.000 0.104 0.000 1.085 268 I HN 0.324 nan 8.210 nan 0.000 0.427 269 F N 1.405 121.367 119.950 0.021 0.000 2.496 269 F HA 0.575 5.101 4.527 -0.001 0.000 0.341 269 F C -0.724 175.085 175.800 0.015 0.000 1.134 269 F CA -0.943 57.068 58.000 0.019 0.000 0.968 269 F CB 0.931 39.946 39.000 0.025 0.000 1.205 269 F HN -0.449 nan 8.300 nan 0.000 0.436 270 V N 4.106 123.723 119.914 -0.495 0.000 2.735 270 V HA 0.757 4.876 4.120 -0.001 0.000 0.310 270 V C -0.047 175.762 176.094 -0.476 0.000 1.061 270 V CA -0.841 61.238 62.300 -0.367 0.000 0.913 270 V CB 2.034 33.755 31.823 -0.169 0.000 1.005 270 V HN 0.879 nan 8.190 nan 0.000 0.428 271 G N 3.990 112.586 108.800 -0.339 0.000 2.522 271 G HA2 0.637 4.596 3.960 -0.001 0.000 0.318 271 G HA3 0.637 4.596 3.960 -0.001 0.000 0.318 271 G C -0.784 174.012 174.900 -0.172 0.000 1.192 271 G CA -0.446 44.493 45.100 -0.267 0.000 0.988 271 G HN 0.559 nan 8.290 nan 0.000 0.480 272 L N 1.798 122.920 121.223 -0.169 0.000 2.395 272 L HA 0.370 4.710 4.340 -0.001 0.000 0.269 272 L C -0.481 176.317 176.870 -0.120 0.000 1.133 272 L CA -0.746 54.008 54.840 -0.143 0.000 0.812 272 L CB 1.295 43.254 42.059 -0.167 0.000 1.125 272 L HN 0.313 nan 8.230 nan 0.000 0.452 273 D N 2.744 123.085 120.400 -0.098 0.000 2.303 273 D HA 0.579 5.219 4.640 -0.001 0.000 0.236 273 D C -0.571 175.678 176.300 -0.085 0.000 1.068 273 D CA 0.011 53.963 54.000 -0.081 0.000 0.830 273 D CB 1.650 42.413 40.800 -0.061 0.000 1.109 273 D HN 0.209 nan 8.370 nan 0.000 0.496 274 I N 2.912 123.430 120.570 -0.086 0.000 2.465 274 I HA 0.411 4.581 4.170 -0.001 0.000 0.291 274 I C -0.418 175.654 176.117 -0.075 0.000 1.014 274 I CA -0.742 60.507 61.300 -0.086 0.000 1.093 274 I CB 1.946 39.885 38.000 -0.102 0.000 1.267 274 I HN 0.140 nan 8.210 nan 0.000 0.431 275 I N 5.426 125.952 120.570 -0.073 0.000 2.382 275 I HA 0.465 4.635 4.170 -0.001 0.000 0.286 275 I C 0.931 177.003 176.117 -0.075 0.000 1.002 275 I CA 0.006 61.260 61.300 -0.076 0.000 1.135 275 I CB 1.360 39.305 38.000 -0.092 0.000 1.288 275 I HN 0.916 nan 8.210 nan 0.000 0.448 276 G N 6.167 114.928 108.800 -0.066 0.000 2.565 276 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.295 276 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.295 276 G C 0.159 175.029 174.900 -0.051 0.000 1.165 276 G CA 0.692 45.758 45.100 -0.055 0.000 0.977 276 G HN 0.800 nan 8.290 nan 0.000 0.546 277 D N 0.661 121.034 120.400 -0.045 0.000 2.559 277 D HA 0.392 5.031 4.640 -0.001 0.000 0.234 277 D C 0.730 177.004 176.300 -0.043 0.000 1.226 277 D CA -0.184 53.792 54.000 -0.041 0.000 0.830 277 D CB 0.265 41.049 40.800 -0.027 0.000 1.028 277 D HN 0.425 nan 8.370 nan 0.000 0.492 278 R N 0.639 121.108 120.500 -0.051 0.000 2.562 278 R HA 0.438 4.777 4.340 -0.001 0.000 0.298 278 R C -0.830 175.436 176.300 -0.058 0.000 0.961 278 R CA -1.143 54.929 56.100 -0.047 0.000 0.881 278 R CB 2.069 32.343 30.300 -0.044 0.000 1.159 278 R HN 0.153 nan 8.270 nan 0.000 0.450 279 L N 2.680 123.868 121.223 -0.057 0.000 2.361 279 L HA 0.149 4.489 4.340 -0.001 0.000 0.278 279 L C 1.114 177.957 176.870 -0.045 0.000 1.113 279 L CA 0.655 55.453 54.840 -0.069 0.000 0.849 279 L CB 0.953 42.958 42.059 -0.090 0.000 1.155 279 L HN 0.834 nan 8.230 nan 0.000 0.452 280 T N 0.768 115.295 114.554 -0.045 0.000 3.034 280 T HA 0.218 4.567 4.350 -0.001 0.000 0.248 280 T C 0.339 175.029 174.700 -0.017 0.000 1.040 280 T CA 0.459 62.543 62.100 -0.027 0.000 1.107 280 T CB -0.068 68.781 68.868 -0.031 0.000 0.932 280 T HN 0.698 nan 8.240 nan 0.000 0.474 281 E N 0.068 120.252 120.200 -0.027 0.000 2.445 281 E HA 0.555 4.904 4.350 -0.001 0.000 0.279 281 E C -1.837 174.748 176.600 -0.026 0.000 1.018 281 E CA -1.219 55.173 56.400 -0.014 0.000 0.816 281 E CB 1.318 31.006 29.700 -0.020 0.000 1.356 281 E HN 0.227 nan 8.360 nan 0.000 0.462 282 I N 2.397 122.970 120.570 0.004 0.000 2.464 282 I HA 0.275 4.444 4.170 -0.001 0.000 0.277 282 I C -0.773 175.334 176.117 -0.016 0.000 1.040 282 I CA -0.965 60.338 61.300 0.005 0.000 1.153 282 I CB 1.093 39.162 38.000 0.114 0.000 1.274 282 I HN 0.349 nan 8.210 nan 0.000 0.469 283 N N 5.894 124.559 118.700 -0.058 0.000 2.401 283 N HA 0.093 4.832 4.740 -0.001 0.000 0.255 283 N C 0.927 176.394 175.510 -0.072 0.000 1.110 283 N CA -0.007 53.003 53.050 -0.067 0.000 0.949 283 N CB 2.241 40.688 38.487 -0.067 0.000 1.110 283 N HN 0.521 nan 8.380 nan 0.000 0.490 284 V N -0.221 119.661 119.914 -0.055 0.000 3.661 284 V HA 0.030 4.150 4.120 -0.001 0.000 0.271 284 V C 1.832 177.943 176.094 0.028 0.000 1.315 284 V CA 0.697 62.979 62.300 -0.029 0.000 1.072 284 V CB -0.229 31.564 31.823 -0.050 0.000 0.830 284 V HN 0.567 nan 8.190 nan 0.000 0.443 285 T N -2.395 112.173 114.554 0.024 0.000 2.755 285 T HA 0.066 4.416 4.350 -0.001 0.000 0.251 285 T C 1.380 176.167 174.700 0.145 0.000 1.044 285 T CA 1.290 63.453 62.100 0.104 0.000 1.154 285 T CB -0.297 68.561 68.868 -0.016 0.000 0.866 285 T HN 0.465 nan 8.240 nan 0.000 0.416 286 S N 2.715 118.480 115.700 0.109 0.000 2.569 286 S HA 0.379 4.848 4.470 -0.001 0.000 0.215 286 S C -2.799 171.879 174.600 0.129 0.000 1.096 286 S CA -1.312 56.973 58.200 0.142 0.000 1.183 286 S CB 0.109 63.386 63.200 0.129 0.000 1.324 286 S HN 0.383 nan 8.310 nan 0.000 0.421 287 P HA 0.176 nan 4.420 nan 0.000 0.266 287 P C 0.143 177.553 177.300 0.184 0.000 1.195 287 P CA 0.279 63.423 63.100 0.074 0.000 0.768 287 P CB 1.189 32.838 31.700 -0.086 0.000 0.838 288 T N 0.788 115.413 114.554 0.117 0.000 2.688 288 T HA 0.405 4.754 4.350 -0.001 0.000 0.249 288 T C 0.105 174.872 174.700 0.112 0.000 0.944 288 T CA 0.253 62.434 62.100 0.136 0.000 1.058 288 T CB -0.151 68.772 68.868 0.091 0.000 1.673 288 T HN 0.536 nan 8.240 nan 0.000 0.565 289 C N -0.433 118.921 119.300 0.090 0.000 5.277 289 C HA -0.116 4.344 4.460 -0.001 0.000 0.225 289 C C 2.001 177.051 174.990 0.100 0.000 1.237 289 C CA 0.134 59.198 59.018 0.076 0.000 1.297 289 C CB -2.851 24.921 27.740 0.053 0.000 1.947 289 C HN 0.803 nan 8.230 nan 0.000 0.642 290 I N 0.413 121.061 120.570 0.131 0.000 2.163 290 I HA -0.254 3.916 4.170 -0.001 0.000 0.243 290 I C 2.655 178.826 176.117 0.089 0.000 1.085 290 I CA 1.781 63.157 61.300 0.127 0.000 1.347 290 I CB -0.413 37.654 38.000 0.113 0.000 1.044 290 I HN 0.434 nan 8.210 nan 0.000 0.408 291 R N 0.889 121.432 120.500 0.072 0.000 2.073 291 R HA -0.173 4.167 4.340 -0.001 0.000 0.234 291 R C 2.140 178.468 176.300 0.047 0.000 1.134 291 R CA 1.525 57.658 56.100 0.055 0.000 0.952 291 R CB -0.680 29.650 30.300 0.050 0.000 0.850 291 R HN 0.419 nan 8.270 nan 0.000 0.433 292 E N 0.484 120.713 120.200 0.049 0.000 2.051 292 E HA -0.101 4.248 4.350 -0.001 0.000 0.192 292 E C 2.086 178.722 176.600 0.060 0.000 0.991 292 E CA 1.037 57.461 56.400 0.040 0.000 0.799 292 E CB -0.245 29.479 29.700 0.041 0.000 0.748 292 E HN 0.292 nan 8.360 nan 0.000 0.449 293 I N 0.905 121.536 120.570 0.102 0.000 2.163 293 I HA -0.247 3.923 4.170 -0.001 0.000 0.240 293 I C 2.146 178.360 176.117 0.161 0.000 1.081 293 I CA 1.250 62.656 61.300 0.176 0.000 1.353 293 I CB -0.290 37.814 38.000 0.174 0.000 1.054 293 I HN 0.115 nan 8.210 nan 0.000 0.407 294 E N 0.857 121.121 120.200 0.106 0.000 2.204 294 E HA -0.205 4.145 4.350 -0.001 0.000 0.195 294 E C 2.253 178.865 176.600 0.020 0.000 0.990 294 E CA 1.109 57.553 56.400 0.074 0.000 0.821 294 E CB -0.094 29.641 29.700 0.058 0.000 0.750 294 E HN 0.521 nan 8.360 nan 0.000 0.477 295 A N 1.199 124.016 122.820 -0.005 0.000 1.929 295 A HA -0.186 4.134 4.320 -0.001 0.000 0.216 295 A C 2.026 179.529 177.584 -0.135 0.000 1.176 295 A CA 1.460 53.467 52.037 -0.050 0.000 0.628 295 A CB -0.162 18.812 19.000 -0.043 0.000 0.816 295 A HN 0.088 nan 8.150 nan 0.000 0.444 296 E N -1.962 118.111 120.200 -0.211 0.000 2.371 296 E HA 0.169 4.519 4.350 -0.001 0.000 0.194 296 E C -0.538 175.560 176.600 -0.837 0.000 1.012 296 E CA 0.288 56.369 56.400 -0.531 0.000 0.860 296 E CB -0.046 29.295 29.700 -0.599 0.000 0.811 296 E HN 0.436 nan 8.360 nan 0.000 0.502 297 F N -0.248 119.572 119.950 -0.216 0.000 2.613 297 F HA 0.388 4.915 4.527 -0.001 0.000 0.314 297 F C -2.075 173.610 175.800 -0.192 0.000 1.075 297 F CA -2.525 55.264 58.000 -0.350 0.000 0.945 297 F CB 1.815 40.335 39.000 -0.801 0.000 1.310 297 F HN -0.239 nan 8.300 nan 0.000 0.467 298 P HA 0.152 nan 4.420 nan 0.000 0.230 298 P C -0.927 176.450 177.300 0.128 0.000 1.791 298 P CA 0.324 63.474 63.100 0.084 0.000 1.020 298 P CB 0.723 32.474 31.700 0.084 0.000 1.977 299 V N 0.759 120.751 119.914 0.131 0.000 2.808 299 V HA 0.450 4.569 4.120 -0.001 0.000 0.308 299 V C -0.897 175.260 176.094 0.106 0.000 1.099 299 V CA -0.592 61.799 62.300 0.152 0.000 0.920 299 V CB 2.528 34.500 31.823 0.248 0.000 1.014 299 V HN 0.216 nan 8.190 nan 0.000 0.425 300 S N 6.137 121.886 115.700 0.082 0.000 2.528 300 S HA 0.462 4.932 4.470 -0.001 0.000 0.303 300 S C 0.921 175.554 174.600 0.055 0.000 1.123 300 S CA -0.611 57.620 58.200 0.052 0.000 1.138 300 S CB 0.546 63.762 63.200 0.027 0.000 0.984 300 S HN 0.633 nan 8.310 nan 0.000 0.474 301 I N 3.285 123.895 120.570 0.066 0.000 2.252 301 I HA -0.141 4.029 4.170 -0.001 0.000 0.245 301 I C 2.733 178.857 176.117 0.012 0.000 1.102 301 I CA 1.512 62.859 61.300 0.078 0.000 1.385 301 I CB -0.631 37.442 38.000 0.122 0.000 1.064 301 I HN 0.682 nan 8.210 nan 0.000 0.414 302 T N -1.064 113.469 114.554 -0.035 0.000 2.777 302 T HA -0.069 4.281 4.350 -0.001 0.000 0.266 302 T C 2.053 176.712 174.700 -0.069 0.000 1.040 302 T CA 1.094 63.136 62.100 -0.097 0.000 1.141 302 T CB -1.184 67.621 68.868 -0.105 0.000 0.868 302 T HN 0.416 nan 8.240 nan 0.000 0.444 303 G N 1.415 110.193 108.800 -0.036 0.000 2.446 303 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.217 303 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.217 303 G C 1.659 176.562 174.900 0.005 0.000 1.168 303 G CA 0.997 46.085 45.100 -0.019 0.000 0.771 303 G HN 0.484 nan 8.290 nan 0.000 0.551 304 M N -0.458 119.157 119.600 0.025 0.000 2.080 304 M HA -0.044 4.435 4.480 -0.001 0.000 0.260 304 M C 2.464 178.790 176.300 0.044 0.000 1.068 304 M CA 1.107 56.435 55.300 0.048 0.000 1.109 304 M CB -0.401 32.243 32.600 0.075 0.000 1.342 304 M HN 0.275 nan 8.290 nan 0.000 0.405 305 L N 0.442 121.676 121.223 0.018 0.000 2.012 305 L HA -0.202 4.137 4.340 -0.001 0.000 0.210 305 L C 2.284 179.161 176.870 0.012 0.000 1.073 305 L CA 1.957 56.795 54.840 -0.004 0.000 0.748 305 L CB -0.524 41.451 42.059 -0.141 0.000 0.891 305 L HN 0.269 nan 8.230 nan 0.000 0.431 306 M N -0.933 118.671 119.600 0.006 0.000 2.229 306 M HA -0.143 4.337 4.480 -0.001 0.000 0.264 306 M C 1.889 178.240 176.300 0.084 0.000 1.063 306 M CA 1.172 56.509 55.300 0.062 0.000 1.114 306 M CB -1.463 31.148 32.600 0.017 0.000 1.387 306 M HN 0.236 nan 8.290 nan 0.000 0.420 307 D N 0.754 121.188 120.400 0.056 0.000 2.117 307 D HA -0.058 4.582 4.640 -0.001 0.000 0.197 307 D C 2.036 178.368 176.300 0.054 0.000 0.987 307 D CA 1.671 55.704 54.000 0.055 0.000 0.829 307 D CB -0.120 40.706 40.800 0.045 0.000 0.961 307 D HN 0.341 nan 8.370 nan 0.000 0.460 308 A N 0.326 123.180 122.820 0.055 0.000 1.929 308 A HA -0.066 4.254 4.320 -0.001 0.000 0.216 308 A C 2.343 179.957 177.584 0.051 0.000 1.176 308 A CA 0.589 52.658 52.037 0.055 0.000 0.628 308 A CB -0.544 18.496 19.000 0.066 0.000 0.816 308 A HN 0.165 nan 8.150 nan 0.000 0.444 309 I N -0.416 120.188 120.570 0.056 0.000 2.142 309 I HA -0.269 3.900 4.170 -0.001 0.000 0.240 309 I C 2.520 178.657 176.117 0.034 0.000 1.078 309 I CA 1.709 63.039 61.300 0.049 0.000 1.343 309 I CB -0.423 37.620 38.000 0.072 0.000 1.046 309 I HN 0.423 nan 8.210 nan 0.000 0.405 310 E N 0.732 120.962 120.200 0.050 0.000 2.118 310 E HA -0.243 4.106 4.350 -0.001 0.000 0.195 310 E C 2.268 178.880 176.600 0.021 0.000 0.992 310 E CA 1.322 57.740 56.400 0.031 0.000 0.804 310 E CB -0.181 29.555 29.700 0.060 0.000 0.741 310 E HN 0.530 nan 8.360 nan 0.000 0.458 311 A N 1.479 124.316 122.820 0.028 0.000 1.877 311 A HA -0.168 4.151 4.320 -0.001 0.000 0.216 311 A C 2.032 179.626 177.584 0.017 0.000 1.186 311 A CA 1.042 53.093 52.037 0.023 0.000 0.620 311 A CB -0.280 18.736 19.000 0.028 0.000 0.822 311 A HN 0.032 nan 8.150 nan 0.000 0.443 312 R N -0.347 120.165 120.500 0.019 0.000 2.159 312 R HA -0.044 4.295 4.340 -0.001 0.000 0.237 312 R C 1.553 177.854 176.300 0.002 0.000 1.131 312 R CA 0.993 57.101 56.100 0.013 0.000 0.982 312 R CB -0.701 29.610 30.300 0.018 0.000 0.868 312 R HN 0.581 nan 8.270 nan 0.000 0.453 313 L N 0.479 121.698 121.223 -0.006 0.000 2.591 313 L HA 0.063 4.403 4.340 -0.001 0.000 0.228 313 L C 1.015 177.876 176.870 -0.016 0.000 1.133 313 L CA 0.137 54.966 54.840 -0.019 0.000 0.880 313 L CB -0.049 41.986 42.059 -0.040 0.000 1.033 313 L HN 0.119 nan 8.230 nan 0.000 0.450 314 Q N 0.000 119.796 119.800 -0.007 0.000 2.315 314 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 314 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 314 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 314 Q HN 0.000 nan 8.270 nan 0.000 0.481