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 3fx6_1_C DATA FIRST_RESID 1 DATA SEQUENCE ARSTNTFNYA TYHTLDEIYD FMDLLVAEHP QLVSKLQIGR SYEGRPIYVL DATA SEQUENCE KFSTGGSNRP AIWIDLGIHS REWITQATGV WFAKKFTEDY GQDPSFTAIL DATA SEQUENCE DSMDIFLEIV TNPDGFAFTH SQNRLWRKTR SVTSSSLcVG VDANRNWDAG DATA SEQUENCE FGKAGASSSP cSETYHGKYA NSEVEVKSIV DFVKDHGNFK AFLSIHSYSQ DATA SEQUENCE LLLYPYGYTT QSIPDKTELN QVAKSAVEAL KSLYGTSYKY GSIITTIYQA DATA SEQUENCE SGGSIDWSYN QGIKYSFTFE LRDTGRYGFL LPASQIIPTA QETWLGVLTI DATA SEQUENCE MEHTVNN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.627 177.584 0.072 0.000 1.274 1 A CA 0.000 52.077 52.037 0.066 0.000 0.836 1 A CB 0.000 19.085 19.000 0.142 0.000 0.831 2 R N 0.610 121.139 120.500 0.048 0.000 2.246 2 R HA 0.242 4.581 4.340 -0.002 0.000 0.199 2 R C 0.803 177.117 176.300 0.024 0.000 0.984 2 R CA 1.216 57.334 56.100 0.029 0.000 1.015 2 R CB 0.432 30.742 30.300 0.017 0.000 0.930 2 R HN 0.638 nan 8.270 nan 0.000 0.475 3 S N -1.525 114.205 115.700 0.051 0.000 2.579 3 S HA 0.113 4.581 4.470 -0.002 0.000 0.272 3 S C 0.774 175.437 174.600 0.105 0.000 1.141 3 S CA -0.662 57.564 58.200 0.044 0.000 0.843 3 S CB 1.658 64.881 63.200 0.038 0.000 1.122 3 S HN 0.209 nan 8.310 nan 0.000 0.468 4 T N 0.551 115.156 114.554 0.086 0.000 3.051 4 T HA 0.030 4.378 4.350 -0.002 0.000 0.269 4 T C 0.923 175.813 174.700 0.317 0.000 1.127 4 T CA 1.227 63.450 62.100 0.205 0.000 1.107 4 T CB -0.776 68.163 68.868 0.118 0.000 0.898 4 T HN 0.630 nan 8.240 nan 0.000 0.517 5 N N 0.850 119.673 118.700 0.205 0.000 2.412 5 N HA 0.043 4.781 4.740 -0.002 0.000 0.184 5 N C 1.399 177.023 175.510 0.190 0.000 1.101 5 N CA 0.968 54.137 53.050 0.198 0.000 0.881 5 N CB 0.230 38.787 38.487 0.117 0.000 0.969 5 N HN 0.666 nan 8.380 nan 0.000 0.459 6 T N -2.921 111.737 114.554 0.173 0.000 3.003 6 T HA 0.143 4.492 4.350 -0.002 0.000 0.261 6 T C 0.200 174.956 174.700 0.095 0.000 1.003 6 T CA -0.573 61.598 62.100 0.118 0.000 0.917 6 T CB -0.357 68.556 68.868 0.075 0.000 1.084 6 T HN 0.004 nan 8.240 nan 0.000 0.522 7 F N 3.882 123.791 119.950 -0.069 0.000 2.578 7 F HA 0.373 4.899 4.527 -0.002 0.000 0.376 7 F C 0.445 176.016 175.800 -0.381 0.000 1.085 7 F CA -0.818 57.015 58.000 -0.279 0.000 1.260 7 F CB 0.442 39.181 39.000 -0.435 0.000 1.095 7 F HN 0.019 nan 8.300 nan 0.000 0.573 8 N N 5.753 124.010 118.700 -0.740 0.000 2.415 8 N HA -0.008 4.730 4.740 -0.002 0.000 0.250 8 N C 0.011 175.320 175.510 -0.334 0.000 1.127 8 N CA 0.110 52.938 53.050 -0.369 0.000 0.945 8 N CB -0.022 38.324 38.487 -0.234 0.000 1.196 8 N HN 0.620 nan 8.380 nan 0.000 0.499 9 Y N 1.421 121.801 120.300 0.134 0.000 2.583 9 Y HA 0.122 4.671 4.550 -0.002 0.000 0.293 9 Y C 1.858 177.811 175.900 0.088 0.000 1.157 9 Y CA 0.431 58.680 58.100 0.248 0.000 1.315 9 Y CB 0.219 38.899 38.460 0.367 0.000 1.021 9 Y HN 0.653 nan 8.280 nan 0.000 0.536 10 A N -0.944 121.938 122.820 0.103 0.000 2.379 10 A HA 0.245 4.564 4.320 -0.002 0.000 0.236 10 A C 0.794 178.270 177.584 -0.180 0.000 1.272 10 A CA 0.445 52.463 52.037 -0.032 0.000 0.886 10 A CB -0.160 18.835 19.000 -0.008 0.000 0.962 10 A HN 0.168 nan 8.150 nan 0.000 0.504 11 T N -1.693 112.709 114.554 -0.252 0.000 2.896 11 T HA 0.555 4.904 4.350 -0.002 0.000 0.297 11 T C -1.459 172.910 174.700 -0.551 0.000 1.108 11 T CA -0.446 61.414 62.100 -0.400 0.000 1.004 11 T CB 0.611 69.260 68.868 -0.366 0.000 1.159 11 T HN 0.124 nan 8.240 nan 0.000 0.499 12 Y N 3.030 123.184 120.300 -0.244 0.000 2.309 12 Y HA 0.412 4.961 4.550 -0.002 0.000 0.327 12 Y C 1.324 176.944 175.900 -0.467 0.000 1.172 12 Y CA -0.179 57.796 58.100 -0.208 0.000 1.280 12 Y CB 0.562 39.023 38.460 0.002 0.000 1.234 12 Y HN 0.520 nan 8.280 nan 0.000 0.512 13 H N -0.179 118.952 119.070 0.103 0.000 2.737 13 H HA 0.400 4.954 4.556 -0.002 0.000 0.358 13 H C -0.113 175.162 175.328 -0.088 0.000 1.187 13 H CA -0.600 55.454 56.048 0.012 0.000 1.221 13 H CB 1.834 31.631 29.762 0.058 0.000 1.799 13 H HN 0.631 nan 8.280 nan 0.000 0.568 14 T N -1.492 112.979 114.554 -0.139 0.000 2.862 14 T HA 0.155 4.504 4.350 -0.002 0.000 0.276 14 T C 1.395 176.033 174.700 -0.103 0.000 0.974 14 T CA -0.775 60.970 62.100 -0.592 0.000 0.966 14 T CB 1.080 69.640 68.868 -0.513 0.000 1.072 14 T HN 0.315 nan 8.240 nan 0.000 0.538 15 L N 0.668 121.800 121.223 -0.151 0.000 2.012 15 L HA -0.050 4.288 4.340 -0.002 0.000 0.210 15 L C 2.159 178.910 176.870 -0.198 0.000 1.073 15 L CA 2.031 56.831 54.840 -0.067 0.000 0.748 15 L CB -1.013 40.949 42.059 -0.162 0.000 0.891 15 L HN 0.725 nan 8.230 nan 0.000 0.431 16 D N -0.322 119.996 120.400 -0.136 0.000 2.116 16 D HA -0.226 4.413 4.640 -0.002 0.000 0.193 16 D C 2.026 178.372 176.300 0.077 0.000 0.998 16 D CA 1.775 55.762 54.000 -0.022 0.000 0.836 16 D CB -0.086 40.705 40.800 -0.014 0.000 0.951 16 D HN 0.571 nan 8.370 nan 0.000 0.449 17 E N 0.270 120.514 120.200 0.074 0.000 2.077 17 E HA -0.108 4.241 4.350 -0.002 0.000 0.193 17 E C 2.425 179.157 176.600 0.221 0.000 0.989 17 E CA 0.462 56.948 56.400 0.144 0.000 0.800 17 E CB -0.007 29.781 29.700 0.147 0.000 0.746 17 E HN 0.334 nan 8.360 nan 0.000 0.452 18 I N 0.262 120.960 120.570 0.213 0.000 2.315 18 I HA -0.242 3.927 4.170 -0.002 0.000 0.248 18 I C 2.071 178.420 176.117 0.388 0.000 1.117 18 I CA 0.869 62.313 61.300 0.241 0.000 1.404 18 I CB -0.187 37.934 38.000 0.200 0.000 1.071 18 I HN 0.105 nan 8.210 nan 0.000 0.419 19 Y N 1.077 121.462 120.300 0.143 0.000 2.242 19 Y HA -0.224 4.325 4.550 -0.002 0.000 0.291 19 Y C 2.395 178.314 175.900 0.032 0.000 1.137 19 Y CA 0.742 58.908 58.100 0.110 0.000 1.181 19 Y CB -0.845 37.719 38.460 0.172 0.000 0.989 19 Y HN 0.225 nan 8.280 nan 0.000 0.527 20 D N -0.765 119.771 120.400 0.226 0.000 2.144 20 D HA -0.181 4.458 4.640 -0.002 0.000 0.200 20 D C 2.126 178.455 176.300 0.048 0.000 0.978 20 D CA 0.833 54.898 54.000 0.107 0.000 0.833 20 D CB -0.633 40.234 40.800 0.112 0.000 0.961 20 D HN 0.310 nan 8.370 nan 0.000 0.470 21 F N 1.375 121.288 119.950 -0.062 0.000 2.126 21 F HA -0.196 4.330 4.527 -0.002 0.000 0.299 21 F C 2.271 177.954 175.800 -0.196 0.000 1.096 21 F CA 1.330 59.196 58.000 -0.222 0.000 1.255 21 F CB -0.294 38.408 39.000 -0.496 0.000 0.997 21 F HN -0.159 nan 8.300 nan 0.000 0.479 22 M N 0.151 119.626 119.600 -0.208 0.000 2.108 22 M HA -0.239 4.240 4.480 -0.002 0.000 0.261 22 M C 1.753 177.817 176.300 -0.393 0.000 1.066 22 M CA 1.954 57.050 55.300 -0.340 0.000 1.107 22 M CB -0.693 31.764 32.600 -0.238 0.000 1.356 22 M HN 0.101 nan 8.290 nan 0.000 0.406 23 D N 0.542 120.764 120.400 -0.298 0.000 2.144 23 D HA -0.060 4.578 4.640 -0.002 0.000 0.200 23 D C 2.149 178.300 176.300 -0.248 0.000 0.978 23 D CA 1.128 54.977 54.000 -0.251 0.000 0.833 23 D CB -0.282 40.414 40.800 -0.175 0.000 0.961 23 D HN 0.358 nan 8.370 nan 0.000 0.470 24 L N 0.212 121.271 121.223 -0.274 0.000 2.017 24 L HA -0.179 4.160 4.340 -0.002 0.000 0.208 24 L C 2.484 179.173 176.870 -0.301 0.000 1.073 24 L CA 0.583 55.273 54.840 -0.250 0.000 0.745 24 L CB -0.352 41.568 42.059 -0.231 0.000 0.894 24 L HN 0.063 nan 8.230 nan 0.000 0.432 25 L N -0.632 120.306 121.223 -0.474 0.000 2.046 25 L HA -0.167 4.172 4.340 -0.002 0.000 0.208 25 L C 2.373 179.117 176.870 -0.210 0.000 1.077 25 L CA 1.499 56.118 54.840 -0.367 0.000 0.747 25 L CB -0.289 41.413 42.059 -0.595 0.000 0.896 25 L HN -0.083 nan 8.230 nan 0.000 0.432 26 V N -0.252 119.505 119.914 -0.263 0.000 2.343 26 V HA -0.289 3.830 4.120 -0.002 0.000 0.247 26 V C 2.717 178.712 176.094 -0.166 0.000 1.051 26 V CA 1.625 63.800 62.300 -0.210 0.000 1.036 26 V CB -1.220 30.466 31.823 -0.228 0.000 0.654 26 V HN 0.583 nan 8.190 nan 0.000 0.451 27 A N -0.559 122.157 122.820 -0.174 0.000 1.972 27 A HA -0.220 4.099 4.320 -0.002 0.000 0.219 27 A C 2.133 179.610 177.584 -0.177 0.000 1.169 27 A CA 1.789 53.736 52.037 -0.151 0.000 0.635 27 A CB -0.378 18.540 19.000 -0.136 0.000 0.810 27 A HN 0.645 nan 8.150 nan 0.000 0.446 28 E N -1.318 118.743 120.200 -0.232 0.000 2.299 28 E HA -0.017 4.332 4.350 -0.002 0.000 0.193 28 E C -0.119 176.072 176.600 -0.682 0.000 0.998 28 E CA 0.504 56.662 56.400 -0.403 0.000 0.851 28 E CB 0.099 29.555 29.700 -0.407 0.000 0.795 28 E HN 0.682 nan 8.360 nan 0.000 0.492 29 H N -0.448 118.561 119.070 -0.101 0.000 2.616 29 H HA 0.116 4.671 4.556 -0.002 0.000 0.229 29 H C -1.946 173.320 175.328 -0.104 0.000 1.418 29 H CA -1.328 54.672 56.048 -0.079 0.000 1.248 29 H CB 0.766 30.491 29.762 -0.062 0.000 1.822 29 H HN 0.118 nan 8.280 nan 0.000 0.522 30 P HA -0.176 nan 4.420 nan 0.000 0.218 30 P C 1.101 178.372 177.300 -0.050 0.000 1.148 30 P CA 1.179 64.241 63.100 -0.063 0.000 0.822 30 P CB 0.548 32.208 31.700 -0.067 0.000 0.784 31 Q N -1.298 118.490 119.800 -0.020 0.000 2.451 31 Q HA 0.073 4.412 4.340 -0.002 0.000 0.206 31 Q C 1.886 177.859 176.000 -0.045 0.000 0.947 31 Q CA 0.485 56.276 55.803 -0.022 0.000 0.937 31 Q CB -0.318 28.424 28.738 0.007 0.000 1.025 31 Q HN 0.314 nan 8.270 nan 0.000 0.511 32 L N -1.333 119.862 121.223 -0.047 0.000 2.600 32 L HA 0.214 4.553 4.340 -0.002 0.000 0.213 32 L C 0.002 176.756 176.870 -0.193 0.000 1.045 32 L CA 0.436 55.216 54.840 -0.101 0.000 0.863 32 L CB 0.943 42.980 42.059 -0.037 0.000 1.189 32 L HN -0.222 nan 8.230 nan 0.000 0.484 33 V N 0.730 120.507 119.914 -0.229 0.000 2.581 33 V HA 0.739 4.858 4.120 -0.002 0.000 0.303 33 V C -0.367 175.537 176.094 -0.317 0.000 1.041 33 V CA -0.168 61.865 62.300 -0.446 0.000 0.907 33 V CB 1.324 32.819 31.823 -0.546 0.000 0.994 33 V HN 0.367 nan 8.190 nan 0.000 0.442 34 S N 2.590 118.088 115.700 -0.335 0.000 2.569 34 S HA 0.691 5.160 4.470 -0.002 0.000 0.280 34 S C -1.028 173.452 174.600 -0.201 0.000 1.111 34 S CA -0.985 57.091 58.200 -0.207 0.000 0.887 34 S CB 2.164 65.294 63.200 -0.116 0.000 1.095 34 S HN 0.715 nan 8.310 nan 0.000 0.476 35 K N 2.053 122.355 120.400 -0.164 0.000 2.265 35 K HA 0.568 4.887 4.320 -0.002 0.000 0.267 35 K C -1.402 175.180 176.600 -0.029 0.000 0.994 35 K CA -0.683 55.507 56.287 -0.162 0.000 0.860 35 K CB 0.533 32.842 32.500 -0.319 0.000 1.099 35 K HN 0.718 nan 8.250 nan 0.000 0.448 36 L N 3.828 125.092 121.223 0.068 0.000 2.329 36 L HA 0.366 4.705 4.340 -0.002 0.000 0.279 36 L C -0.282 176.715 176.870 0.212 0.000 1.014 36 L CA -0.860 54.073 54.840 0.156 0.000 0.814 36 L CB 1.859 44.047 42.059 0.215 0.000 1.257 36 L HN 0.636 nan 8.230 nan 0.000 0.424 37 Q N 3.532 123.455 119.800 0.204 0.000 2.368 37 Q HA 0.318 4.657 4.340 -0.002 0.000 0.256 37 Q C 0.461 176.507 176.000 0.077 0.000 0.980 37 Q CA -0.401 55.477 55.803 0.124 0.000 0.887 37 Q CB 1.272 30.063 28.738 0.089 0.000 1.221 37 Q HN 0.792 nan 8.270 nan 0.000 0.458 38 I N 0.593 121.179 120.570 0.028 0.000 3.793 38 I HA 0.540 4.709 4.170 -0.002 0.000 0.315 38 I C 0.544 176.694 176.117 0.055 0.000 1.275 38 I CA 0.185 61.522 61.300 0.060 0.000 1.214 38 I CB 0.221 38.203 38.000 -0.031 0.000 1.018 38 I HN 0.611 nan 8.210 nan 0.000 0.439 39 G N 1.079 109.883 108.800 0.007 0.000 2.345 39 G HA2 0.360 4.319 3.960 -0.002 0.000 0.285 39 G HA3 0.360 4.319 3.960 -0.002 0.000 0.285 39 G C -1.538 173.337 174.900 -0.041 0.000 1.297 39 G CA -1.141 43.958 45.100 -0.002 0.000 0.875 39 G HN 0.201 nan 8.290 nan 0.000 0.506 40 R N -0.094 120.390 120.500 -0.027 0.000 2.686 40 R HA 0.682 5.020 4.340 -0.002 0.000 0.283 40 R C 0.608 176.907 176.300 -0.003 0.000 0.978 40 R CA -0.212 55.869 56.100 -0.032 0.000 0.897 40 R CB 2.048 32.328 30.300 -0.033 0.000 1.192 40 R HN 0.928 nan 8.270 nan 0.000 0.457 41 S N 0.931 116.644 115.700 0.021 0.000 2.606 41 S HA -0.063 4.406 4.470 -0.002 0.000 0.257 41 S C 1.063 175.706 174.600 0.071 0.000 1.327 41 S CA -0.345 57.897 58.200 0.071 0.000 0.984 41 S CB 0.283 63.547 63.200 0.106 0.000 0.941 41 S HN 0.724 nan 8.310 nan 0.000 0.576 42 Y N 1.071 121.381 120.300 0.016 0.000 2.165 42 Y HA -0.115 4.434 4.550 -0.002 0.000 0.286 42 Y C 2.006 177.913 175.900 0.012 0.000 1.155 42 Y CA 2.201 60.307 58.100 0.010 0.000 1.164 42 Y CB -0.333 38.133 38.460 0.011 0.000 0.978 42 Y HN 0.798 nan 8.280 nan 0.000 0.513 43 E N -0.595 119.653 120.200 0.079 0.000 2.403 43 E HA 0.157 4.506 4.350 -0.002 0.000 0.187 43 E C 1.334 177.920 176.600 -0.024 0.000 1.073 43 E CA 0.432 56.839 56.400 0.010 0.000 0.888 43 E CB -0.248 29.520 29.700 0.113 0.000 1.035 43 E HN 0.694 nan 8.360 nan 0.000 0.471 44 G N 2.206 110.978 108.800 -0.046 0.000 2.179 44 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.260 44 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.260 44 G C 0.313 175.214 174.900 0.003 0.000 0.977 44 G CA -0.109 44.972 45.100 -0.032 0.000 0.641 44 G HN 0.233 nan 8.290 nan 0.000 0.533 45 R N 1.667 122.187 120.500 0.034 0.000 2.491 45 R HA 0.355 4.693 4.340 -0.002 0.000 0.283 45 R C -2.059 174.245 176.300 0.007 0.000 1.072 45 R CA -1.066 55.071 56.100 0.061 0.000 1.048 45 R CB 0.479 30.846 30.300 0.111 0.000 0.983 45 R HN 0.218 nan 8.270 nan 0.000 0.450 46 P HA 0.028 nan 4.420 nan 0.000 0.271 46 P C -0.466 176.578 177.300 -0.428 0.000 1.218 46 P CA 0.344 63.244 63.100 -0.333 0.000 0.780 46 P CB 0.680 32.027 31.700 -0.588 0.000 0.901 47 I N 3.403 123.740 120.570 -0.388 0.000 2.330 47 I HA 0.244 4.413 4.170 -0.002 0.000 0.289 47 I C -0.173 175.768 176.117 -0.294 0.000 1.001 47 I CA -0.777 60.392 61.300 -0.217 0.000 1.193 47 I CB 0.464 38.436 38.000 -0.047 0.000 1.345 47 I HN 0.243 nan 8.210 nan 0.000 0.461 48 Y N 5.313 125.565 120.300 -0.080 0.000 2.360 48 Y HA 0.560 5.109 4.550 -0.002 0.000 0.337 48 Y C 0.049 175.906 175.900 -0.071 0.000 1.039 48 Y CA -1.029 56.992 58.100 -0.133 0.000 1.109 48 Y CB 1.783 40.060 38.460 -0.304 0.000 1.201 48 Y HN 0.147 nan 8.280 nan 0.000 0.458 49 V N 5.136 125.127 119.914 0.129 0.000 2.483 49 V HA 0.347 4.466 4.120 -0.002 0.000 0.297 49 V C -0.419 175.718 176.094 0.073 0.000 1.027 49 V CA -1.004 61.336 62.300 0.066 0.000 0.855 49 V CB 1.708 33.539 31.823 0.012 0.000 0.995 49 V HN 0.584 nan 8.190 nan 0.000 0.424 50 L N 4.997 126.258 121.223 0.062 0.000 2.290 50 L HA 0.480 4.818 4.340 -0.002 0.000 0.284 50 L C 0.302 177.149 176.870 -0.038 0.000 1.078 50 L CA -0.115 54.697 54.840 -0.046 0.000 0.815 50 L CB 0.937 42.982 42.059 -0.023 0.000 1.162 50 L HN 0.569 nan 8.230 nan 0.000 0.435 51 K N 3.941 124.208 120.400 -0.221 0.000 2.240 51 K HA 0.427 4.746 4.320 -0.002 0.000 0.271 51 K C -1.440 174.887 176.600 -0.455 0.000 1.018 51 K CA -0.492 55.602 56.287 -0.322 0.000 0.874 51 K CB 0.765 33.133 32.500 -0.220 0.000 1.098 51 K HN 0.227 nan 8.250 nan 0.000 0.458 52 F N 2.372 122.145 119.950 -0.295 0.000 2.402 52 F HA 0.357 4.883 4.527 -0.002 0.000 0.355 52 F C 0.344 175.960 175.800 -0.306 0.000 1.123 52 F CA -0.407 57.459 58.000 -0.223 0.000 1.021 52 F CB 1.922 40.845 39.000 -0.127 0.000 1.160 52 F HN 0.399 nan 8.300 nan 0.000 0.451 53 S N 0.735 116.339 115.700 -0.160 0.000 2.579 53 S HA 0.567 5.036 4.470 -0.002 0.000 0.272 53 S C 0.107 174.578 174.600 -0.215 0.000 1.141 53 S CA -0.265 57.825 58.200 -0.184 0.000 0.843 53 S CB 1.508 64.626 63.200 -0.136 0.000 1.122 53 S HN 0.679 nan 8.310 nan 0.000 0.468 54 T N -0.092 114.335 114.554 -0.212 0.000 3.182 54 T HA 0.644 4.993 4.350 -0.002 0.000 0.277 54 T C 0.942 175.588 174.700 -0.090 0.000 1.013 54 T CA 0.578 62.565 62.100 -0.188 0.000 0.900 54 T CB -0.240 68.487 68.868 -0.234 0.000 1.098 54 T HN 1.686 nan 8.240 nan 0.000 0.543 55 G N -0.091 108.665 108.800 -0.073 0.000 2.297 55 G HA2 0.446 4.405 3.960 -0.002 0.000 0.209 55 G HA3 0.446 4.405 3.960 -0.002 0.000 0.209 55 G C 0.128 175.012 174.900 -0.027 0.000 1.267 55 G CA -0.110 44.967 45.100 -0.039 0.000 1.127 55 G HN 1.844 nan 8.290 nan 0.000 0.498 56 G N -1.621 107.169 108.800 -0.017 0.000 2.796 56 G HA2 0.379 4.338 3.960 -0.002 0.000 0.571 56 G HA3 0.379 4.338 3.960 -0.002 0.000 0.571 56 G C 0.113 175.007 174.900 -0.009 0.000 1.370 56 G CA 0.933 46.026 45.100 -0.012 0.000 0.856 56 G HN 2.261 nan 8.290 nan 0.000 0.538 57 S N -0.164 115.529 115.700 -0.012 0.000 2.669 57 S HA 0.511 4.979 4.470 -0.002 0.000 0.315 57 S C 0.540 175.116 174.600 -0.040 0.000 1.106 57 S CA 0.807 58.994 58.200 -0.022 0.000 1.107 57 S CB 0.272 63.457 63.200 -0.024 0.000 0.990 57 S HN 2.166 nan 8.310 nan 0.000 0.471 58 N N 3.021 121.687 118.700 -0.056 0.000 2.705 58 N HA -0.189 4.550 4.740 -0.002 0.000 0.255 58 N C -0.259 175.212 175.510 -0.066 0.000 1.008 58 N CA 0.720 53.685 53.050 -0.142 0.000 0.742 58 N CB -0.931 37.409 38.487 -0.244 0.000 0.906 58 N HN 0.722 nan 8.380 nan 0.000 0.541 59 R N 0.119 120.632 120.500 0.021 0.000 2.784 59 R HA 0.144 4.482 4.340 -0.002 0.000 0.266 59 R C -2.024 174.336 176.300 0.100 0.000 1.044 59 R CA -0.956 55.171 56.100 0.045 0.000 1.151 59 R CB 0.068 30.390 30.300 0.036 0.000 1.037 59 R HN 0.211 nan 8.270 nan 0.000 0.478 60 P HA -0.048 nan 4.420 nan 0.000 0.264 60 P C -1.244 176.111 177.300 0.091 0.000 1.183 60 P CA 0.640 63.797 63.100 0.096 0.000 0.763 60 P CB 0.833 32.583 31.700 0.083 0.000 0.807 61 A N 3.601 126.432 122.820 0.018 0.000 2.386 61 A HA 0.789 5.107 4.320 -0.002 0.000 0.308 61 A C -0.868 176.887 177.584 0.285 0.000 1.128 61 A CA -0.738 51.307 52.037 0.013 0.000 0.789 61 A CB 0.994 19.702 19.000 -0.486 0.000 1.325 61 A HN 0.437 nan 8.150 nan 0.000 0.437 62 I N 1.311 122.154 120.570 0.456 0.000 2.436 62 I HA 0.297 4.466 4.170 -0.002 0.000 0.289 62 I C -0.754 175.802 176.117 0.731 0.000 1.010 62 I CA -0.300 61.323 61.300 0.538 0.000 1.098 62 I CB 1.505 39.689 38.000 0.307 0.000 1.266 62 I HN 0.770 nan 8.210 nan 0.000 0.434 63 W N 8.522 130.112 121.300 0.484 0.000 2.469 63 W HA 0.707 5.366 4.660 -0.002 0.000 0.320 63 W C -1.836 174.708 176.519 0.042 0.000 1.086 63 W CA -0.742 56.726 57.345 0.206 0.000 1.211 63 W CB 1.397 30.641 29.460 -0.361 0.000 1.298 63 W HN 0.326 nan 8.180 nan 0.000 0.525 64 I N 5.419 125.555 120.570 -0.722 0.000 2.534 64 I HA 0.093 4.262 4.170 -0.002 0.000 0.286 64 I C -1.142 174.551 176.117 -0.707 0.000 1.094 64 I CA -0.565 60.480 61.300 -0.426 0.000 1.055 64 I CB 2.044 40.038 38.000 -0.011 0.000 1.225 64 I HN 0.345 nan 8.210 nan 0.000 0.435 65 D N 6.802 126.973 120.400 -0.381 0.000 2.350 65 D HA 0.775 5.414 4.640 -0.002 0.000 0.245 65 D C -1.056 175.241 176.300 -0.005 0.000 1.036 65 D CA -0.475 53.438 54.000 -0.144 0.000 0.848 65 D CB 2.089 43.066 40.800 0.296 0.000 1.307 65 D HN 0.179 nan 8.370 nan 0.000 0.469 66 L N 0.905 122.112 121.223 -0.027 0.000 2.350 66 L HA 0.751 5.090 4.340 -0.002 0.000 0.260 66 L C 1.118 177.961 176.870 -0.046 0.000 1.015 66 L CA -0.682 54.132 54.840 -0.044 0.000 0.821 66 L CB 2.038 44.054 42.059 -0.070 0.000 1.370 66 L HN 0.817 nan 8.230 nan 0.000 0.416 67 G N 0.646 109.412 108.800 -0.056 0.000 2.198 67 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.260 67 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.260 67 G C 0.813 175.729 174.900 0.026 0.000 1.025 67 G CA 0.769 45.860 45.100 -0.015 0.000 0.769 67 G HN 0.736 nan 8.290 nan 0.000 0.507 68 I N -0.748 119.794 120.570 -0.046 0.000 2.493 68 I HA 0.030 4.199 4.170 -0.002 0.000 0.254 68 I C 1.065 177.196 176.117 0.024 0.000 1.160 68 I CA 0.811 62.108 61.300 -0.005 0.000 1.445 68 I CB 0.117 38.101 38.000 -0.027 0.000 1.086 68 I HN 0.432 nan 8.210 nan 0.000 0.433 69 H N -0.157 118.979 119.070 0.110 0.000 2.661 69 H HA 0.155 4.710 4.556 -0.002 0.000 0.290 69 H C 1.540 176.962 175.328 0.157 0.000 1.082 69 H CA -0.026 56.097 56.048 0.125 0.000 1.234 69 H CB 1.032 30.881 29.762 0.145 0.000 1.387 69 H HN 0.201 nan 8.280 nan 0.000 0.476 70 S N 3.546 119.450 115.700 0.341 0.000 2.389 70 S HA -0.361 4.108 4.470 -0.002 0.000 0.231 70 S C 2.002 176.910 174.600 0.514 0.000 1.052 70 S CA 1.638 60.112 58.200 0.457 0.000 1.053 70 S CB -0.199 63.332 63.200 0.551 0.000 0.886 70 S HN 0.774 nan 8.310 nan 0.000 0.456 71 R N 1.775 122.427 120.500 0.253 0.000 2.285 71 R HA 0.098 4.437 4.340 -0.002 0.000 0.213 71 R C 0.502 176.870 176.300 0.115 0.000 1.068 71 R CA 1.135 57.261 56.100 0.044 0.000 1.004 71 R CB -0.659 29.476 30.300 -0.276 0.000 0.873 71 R HN 0.458 nan 8.270 nan 0.000 0.467 72 E N 1.049 121.419 120.200 0.284 0.000 2.346 72 E HA -0.045 4.303 4.350 -0.002 0.000 0.317 72 E C -0.220 176.659 176.600 0.464 0.000 1.404 72 E CA -0.468 56.177 56.400 0.407 0.000 1.534 72 E CB -0.095 29.851 29.700 0.410 0.000 1.309 72 E HN 0.356 nan 8.360 nan 0.000 0.499 73 W N 0.446 121.837 121.300 0.152 0.000 2.313 73 W HA -0.226 4.434 4.660 -0.002 0.000 0.293 73 W C 1.835 178.499 176.519 0.242 0.000 1.216 73 W CA 0.423 57.840 57.345 0.120 0.000 1.223 73 W CB -0.569 28.729 29.460 -0.270 0.000 1.138 73 W HN 0.429 nan 8.180 nan 0.000 0.535 74 I N 1.029 121.883 120.570 0.474 0.000 2.423 74 I HA -0.274 3.894 4.170 -0.002 0.000 0.254 74 I C 2.523 178.781 176.117 0.235 0.000 1.151 74 I CA 2.371 63.917 61.300 0.411 0.000 1.421 74 I CB -0.821 37.369 38.000 0.316 0.000 1.079 74 I HN 0.043 nan 8.210 nan 0.000 0.431 75 T N -2.307 112.368 114.554 0.202 0.000 2.809 75 T HA -0.157 4.191 4.350 -0.002 0.000 0.260 75 T C 1.827 176.517 174.700 -0.017 0.000 1.039 75 T CA 1.196 63.336 62.100 0.066 0.000 1.141 75 T CB -0.522 68.391 68.868 0.075 0.000 0.869 75 T HN 0.349 nan 8.240 nan 0.000 0.437 76 Q N 1.598 121.398 119.800 -0.000 0.000 2.124 76 Q HA 0.234 4.573 4.340 -0.002 0.000 0.202 76 Q C 2.664 178.642 176.000 -0.037 0.000 0.977 76 Q CA 1.716 57.452 55.803 -0.111 0.000 0.850 76 Q CB -0.776 27.756 28.738 -0.342 0.000 0.901 76 Q HN 0.743 nan 8.270 nan 0.000 0.429 77 A N -0.193 122.683 122.820 0.094 0.000 1.930 77 A HA -0.165 4.154 4.320 -0.002 0.000 0.217 77 A C 2.208 179.806 177.584 0.022 0.000 1.175 77 A CA 1.808 53.919 52.037 0.123 0.000 0.627 77 A CB -0.803 18.316 19.000 0.198 0.000 0.815 77 A HN 0.354 nan 8.150 nan 0.000 0.443 78 T N -0.357 114.146 114.554 -0.084 0.000 2.867 78 T HA 0.008 4.357 4.350 -0.002 0.000 0.268 78 T C 1.930 176.336 174.700 -0.490 0.000 1.057 78 T CA 1.221 63.141 62.100 -0.301 0.000 1.136 78 T CB -0.444 68.165 68.868 -0.432 0.000 0.874 78 T HN 0.576 nan 8.240 nan 0.000 0.466 79 G N 1.064 109.654 108.800 -0.350 0.000 2.418 79 G HA2 -0.165 3.794 3.960 -0.002 0.000 0.217 79 G HA3 -0.165 3.794 3.960 -0.002 0.000 0.217 79 G C 1.676 176.476 174.900 -0.166 0.000 1.158 79 G CA 0.800 45.734 45.100 -0.275 0.000 0.771 79 G HN 0.428 nan 8.290 nan 0.000 0.545 80 V N -0.595 119.221 119.914 -0.163 0.000 2.295 80 V HA -0.146 3.972 4.120 -0.002 0.000 0.246 80 V C 2.254 178.243 176.094 -0.175 0.000 1.049 80 V CA 1.792 63.898 62.300 -0.324 0.000 1.024 80 V CB -0.609 30.926 31.823 -0.479 0.000 0.648 80 V HN 0.609 nan 8.190 nan 0.000 0.447 81 W N -0.023 121.161 121.300 -0.193 0.000 2.338 81 W HA -0.196 4.463 4.660 -0.002 0.000 0.304 81 W C 2.264 178.626 176.519 -0.261 0.000 1.212 81 W CA 1.545 58.766 57.345 -0.207 0.000 1.264 81 W CB -0.323 29.049 29.460 -0.147 0.000 1.142 81 W HN 0.201 nan 8.180 nan 0.000 0.512 82 F N 0.603 120.397 119.950 -0.261 0.000 2.069 82 F HA -0.208 4.318 4.527 -0.002 0.000 0.298 82 F C 2.563 177.498 175.800 -1.442 0.000 1.113 82 F CA 1.563 59.061 58.000 -0.837 0.000 1.214 82 F CB -1.745 36.850 39.000 -0.676 0.000 0.978 82 F HN -0.012 nan 8.300 nan 0.000 0.474 83 A N -0.200 122.243 122.820 -0.628 0.000 1.892 83 A HA -0.302 4.017 4.320 -0.002 0.000 0.218 83 A C 2.248 179.675 177.584 -0.262 0.000 1.188 83 A CA 2.379 54.212 52.037 -0.341 0.000 0.631 83 A CB -0.788 18.361 19.000 0.248 0.000 0.822 83 A HN 0.255 nan 8.150 nan 0.000 0.447 84 K N 0.142 120.404 120.400 -0.230 0.000 2.057 84 K HA -0.160 4.159 4.320 -0.002 0.000 0.207 84 K C 1.979 178.243 176.600 -0.559 0.000 1.049 84 K CA 2.099 58.214 56.287 -0.286 0.000 0.931 84 K CB -0.284 31.974 32.500 -0.403 0.000 0.714 84 K HN 0.304 nan 8.250 nan 0.000 0.440 85 K N -0.176 119.667 120.400 -0.927 0.000 2.063 85 K HA -0.098 4.220 4.320 -0.002 0.000 0.208 85 K C 1.840 178.047 176.600 -0.656 0.000 1.048 85 K CA 1.579 57.254 56.287 -1.019 0.000 0.928 85 K CB -0.517 31.087 32.500 -1.494 0.000 0.713 85 K HN 0.104 nan 8.250 nan 0.000 0.442 86 F N 1.092 120.581 119.950 -0.769 0.000 2.126 86 F HA -0.183 4.343 4.527 -0.002 0.000 0.299 86 F C 2.488 178.223 175.800 -0.108 0.000 1.096 86 F CA 1.768 59.455 58.000 -0.521 0.000 1.255 86 F CB -1.816 36.804 39.000 -0.633 0.000 0.997 86 F HN 0.306 nan 8.300 nan 0.000 0.479 87 T N -2.515 112.042 114.554 0.005 0.000 2.951 87 T HA -0.104 4.245 4.350 -0.002 0.000 0.268 87 T C 1.594 176.192 174.700 -0.169 0.000 1.073 87 T CA 1.263 63.255 62.100 -0.181 0.000 1.134 87 T CB -0.364 68.117 68.868 -0.645 0.000 0.884 87 T HN 0.360 nan 8.240 nan 0.000 0.479 88 E N 1.100 121.196 120.200 -0.173 0.000 2.076 88 E HA -0.046 4.303 4.350 -0.002 0.000 0.190 88 E C 1.718 178.287 176.600 -0.053 0.000 0.979 88 E CA 1.179 57.501 56.400 -0.129 0.000 0.807 88 E CB -0.051 29.520 29.700 -0.215 0.000 0.761 88 E HN 0.493 nan 8.360 nan 0.000 0.454 89 D N -0.312 120.060 120.400 -0.046 0.000 2.249 89 D HA -0.070 4.569 4.640 -0.002 0.000 0.205 89 D C 0.030 176.488 176.300 0.264 0.000 0.962 89 D CA 0.312 54.352 54.000 0.068 0.000 0.860 89 D CB -0.030 40.751 40.800 -0.033 0.000 0.955 89 D HN 0.057 nan 8.370 nan 0.000 0.505 90 Y N 0.620 121.089 120.300 0.282 0.000 2.632 90 Y HA 0.302 4.850 4.550 -0.002 0.000 0.329 90 Y C 1.563 177.509 175.900 0.077 0.000 1.174 90 Y CA 0.905 59.120 58.100 0.191 0.000 1.469 90 Y CB 0.403 38.919 38.460 0.094 0.000 1.242 90 Y HN 0.180 nan 8.280 nan 0.000 0.540 91 G N 4.131 112.400 108.800 -0.885 0.000 2.268 91 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.240 91 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.240 91 G C 0.940 175.687 174.900 -0.255 0.000 1.010 91 G CA 0.545 45.263 45.100 -0.636 0.000 0.618 91 G HN 0.538 nan 8.290 nan 0.000 0.516 92 Q N 0.297 120.017 119.800 -0.133 0.000 2.389 92 Q HA 0.186 4.525 4.340 -0.002 0.000 0.201 92 Q C 0.692 176.681 176.000 -0.018 0.000 0.956 92 Q CA 0.918 56.689 55.803 -0.054 0.000 0.871 92 Q CB -0.201 28.525 28.738 -0.019 0.000 0.990 92 Q HN 0.576 nan 8.270 nan 0.000 0.554 93 D N 1.957 122.379 120.400 0.037 0.000 2.343 93 D HA 0.082 4.721 4.640 -0.002 0.000 0.255 93 D C -1.795 174.539 176.300 0.056 0.000 1.187 93 D CA -1.773 52.272 54.000 0.075 0.000 0.875 93 D CB 1.661 42.557 40.800 0.161 0.000 1.136 93 D HN -0.177 nan 8.370 nan 0.000 0.469 94 P HA -0.196 nan 4.420 nan 0.000 0.214 94 P C 1.283 178.594 177.300 0.018 0.000 1.163 94 P CA 0.948 64.048 63.100 0.000 0.000 0.889 94 P CB 0.145 31.841 31.700 -0.007 0.000 0.790 95 S N -1.949 113.778 115.700 0.044 0.000 2.348 95 S HA -0.178 4.291 4.470 -0.002 0.000 0.221 95 S C 1.828 176.492 174.600 0.106 0.000 1.033 95 S CA 0.988 59.217 58.200 0.047 0.000 1.010 95 S CB -1.125 62.092 63.200 0.029 0.000 0.891 95 S HN -0.026 nan 8.310 nan 0.000 0.442 96 F N 2.335 122.300 119.950 0.026 0.000 2.171 96 F HA -0.039 4.486 4.527 -0.002 0.000 0.300 96 F C 2.410 178.265 175.800 0.092 0.000 1.090 96 F CA 1.936 59.977 58.000 0.069 0.000 1.293 96 F CB -1.097 37.999 39.000 0.159 0.000 1.013 96 F HN 0.196 nan 8.300 nan 0.000 0.486 97 T N 0.416 114.987 114.554 0.028 0.000 2.746 97 T HA -0.175 4.174 4.350 -0.002 0.000 0.267 97 T C 2.250 176.940 174.700 -0.017 0.000 1.039 97 T CA 1.446 63.518 62.100 -0.046 0.000 1.142 97 T CB -0.813 67.946 68.868 -0.182 0.000 0.866 97 T HN 0.341 nan 8.240 nan 0.000 0.444 98 A N 1.015 123.812 122.820 -0.037 0.000 1.933 98 A HA -0.018 4.300 4.320 -0.002 0.000 0.218 98 A C 2.273 179.816 177.584 -0.068 0.000 1.175 98 A CA 1.165 53.180 52.037 -0.037 0.000 0.628 98 A CB -0.746 18.235 19.000 -0.032 0.000 0.814 98 A HN 0.536 nan 8.150 nan 0.000 0.444 99 I N -1.160 119.340 120.570 -0.116 0.000 2.179 99 I HA -0.210 3.959 4.170 -0.002 0.000 0.242 99 I C 2.176 178.162 176.117 -0.218 0.000 1.088 99 I CA 0.980 62.188 61.300 -0.154 0.000 1.357 99 I CB -0.235 37.670 38.000 -0.159 0.000 1.051 99 I HN 0.255 nan 8.210 nan 0.000 0.409 100 L N 0.309 121.318 121.223 -0.356 0.000 2.465 100 L HA -0.105 4.233 4.340 -0.002 0.000 0.224 100 L C 1.606 178.352 176.870 -0.205 0.000 1.145 100 L CA 1.616 56.230 54.840 -0.377 0.000 0.834 100 L CB -0.798 40.868 42.059 -0.654 0.000 0.944 100 L HN 0.176 nan 8.230 nan 0.000 0.451 101 D N -1.837 118.519 120.400 -0.074 0.000 2.323 101 D HA 0.024 4.662 4.640 -0.002 0.000 0.209 101 D C 1.621 177.899 176.300 -0.037 0.000 0.973 101 D CA 0.755 54.745 54.000 -0.016 0.000 0.874 101 D CB 0.544 41.362 40.800 0.031 0.000 0.930 101 D HN 0.250 nan 8.370 nan 0.000 0.521 102 S N -0.974 114.695 115.700 -0.051 0.000 2.632 102 S HA 0.276 4.745 4.470 -0.002 0.000 0.237 102 S C 0.629 175.213 174.600 -0.027 0.000 1.037 102 S CA -0.203 57.979 58.200 -0.031 0.000 1.009 102 S CB 1.383 64.570 63.200 -0.021 0.000 0.974 102 S HN 0.066 nan 8.310 nan 0.000 0.544 103 M N 1.090 120.658 119.600 -0.053 0.000 2.575 103 M HA 0.477 4.955 4.480 -0.002 0.000 0.284 103 M C -1.884 174.380 176.300 -0.060 0.000 1.253 103 M CA -0.743 54.541 55.300 -0.026 0.000 0.861 103 M CB 1.942 34.537 32.600 -0.008 0.000 1.733 103 M HN -0.171 nan 8.290 nan 0.000 0.462 104 D N 1.499 121.901 120.400 0.003 0.000 2.228 104 D HA 0.686 5.325 4.640 -0.002 0.000 0.247 104 D C -1.012 175.284 176.300 -0.007 0.000 0.995 104 D CA -0.161 53.809 54.000 -0.051 0.000 0.903 104 D CB 2.031 42.825 40.800 -0.011 0.000 1.205 104 D HN 0.408 nan 8.370 nan 0.000 0.459 105 I N 1.235 121.741 120.570 -0.107 0.000 2.436 105 I HA 0.312 4.481 4.170 -0.002 0.000 0.289 105 I C -0.859 175.262 176.117 0.008 0.000 1.010 105 I CA -0.757 60.562 61.300 0.032 0.000 1.098 105 I CB 1.234 39.159 38.000 -0.125 0.000 1.266 105 I HN 0.068 nan 8.210 nan 0.000 0.434 106 F N 6.751 126.902 119.950 0.335 0.000 2.402 106 F HA 0.462 4.988 4.527 -0.002 0.000 0.355 106 F C -0.346 175.450 175.800 -0.007 0.000 1.123 106 F CA -0.653 57.526 58.000 0.299 0.000 1.021 106 F CB 1.546 40.883 39.000 0.563 0.000 1.160 106 F HN 0.221 nan 8.300 nan 0.000 0.451 107 L N 4.039 125.368 121.223 0.176 0.000 2.298 107 L HA 0.450 4.788 4.340 -0.002 0.000 0.284 107 L C -0.431 176.389 176.870 -0.083 0.000 1.013 107 L CA -0.261 54.597 54.840 0.031 0.000 0.824 107 L CB 1.361 43.590 42.059 0.283 0.000 1.221 107 L HN 0.626 nan 8.230 nan 0.000 0.418 108 E N 4.826 124.850 120.200 -0.294 0.000 2.070 108 E HA 0.235 4.583 4.350 -0.002 0.000 0.261 108 E C 0.567 177.128 176.600 -0.065 0.000 0.926 108 E CA -0.201 56.105 56.400 -0.156 0.000 0.760 108 E CB 0.678 30.269 29.700 -0.182 0.000 1.133 108 E HN 0.804 nan 8.360 nan 0.000 0.420 109 I N 2.962 123.533 120.570 0.001 0.000 2.252 109 I HA -0.133 4.036 4.170 -0.002 0.000 0.245 109 I C 0.435 176.524 176.117 -0.047 0.000 1.102 109 I CA 0.723 62.014 61.300 -0.016 0.000 1.385 109 I CB 0.296 38.310 38.000 0.022 0.000 1.064 109 I HN 0.318 nan 8.210 nan 0.000 0.414 110 V N 0.891 120.815 119.914 0.017 0.000 2.315 110 V HA 0.120 4.239 4.120 -0.002 0.000 0.265 110 V C 0.853 176.995 176.094 0.079 0.000 1.019 110 V CA -0.191 62.096 62.300 -0.022 0.000 0.824 110 V CB 0.590 32.404 31.823 -0.015 0.000 1.072 110 V HN 0.170 nan 8.190 nan 0.000 0.448 111 T N 0.956 115.556 114.554 0.077 0.000 2.962 111 T HA -0.114 4.235 4.350 -0.002 0.000 0.270 111 T C 0.998 175.786 174.700 0.146 0.000 1.088 111 T CA 1.495 63.679 62.100 0.139 0.000 1.127 111 T CB -0.166 68.808 68.868 0.177 0.000 0.883 111 T HN 0.669 nan 8.240 nan 0.000 0.493 112 N N 1.062 119.848 118.700 0.144 0.000 2.844 112 N HA 0.141 4.880 4.740 -0.002 0.000 0.268 112 N C -2.082 173.567 175.510 0.231 0.000 1.574 112 N CA -1.896 51.266 53.050 0.187 0.000 0.838 112 N CB 1.397 40.011 38.487 0.212 0.000 1.177 112 N HN 0.020 nan 8.380 nan 0.000 0.495 113 P HA -0.110 nan 4.420 nan 0.000 0.218 113 P C 0.276 177.734 177.300 0.263 0.000 1.149 113 P CA 1.160 64.404 63.100 0.241 0.000 0.817 113 P CB 0.476 32.305 31.700 0.215 0.000 0.785 114 D N 0.181 120.718 120.400 0.228 0.000 2.117 114 D HA -0.078 4.561 4.640 -0.002 0.000 0.198 114 D C 2.413 178.868 176.300 0.259 0.000 0.982 114 D CA 1.662 55.785 54.000 0.206 0.000 0.828 114 D CB -1.179 39.723 40.800 0.171 0.000 0.967 114 D HN 0.201 nan 8.370 nan 0.000 0.464 115 G N 0.055 109.057 108.800 0.335 0.000 2.422 115 G HA2 -0.267 3.691 3.960 -0.002 0.000 0.218 115 G HA3 -0.267 3.691 3.960 -0.002 0.000 0.218 115 G C 1.454 176.684 174.900 0.550 0.000 1.146 115 G CA 0.173 45.566 45.100 0.487 0.000 0.769 115 G HN 0.175 nan 8.290 nan 0.000 0.547 116 F N 2.489 122.629 119.950 0.317 0.000 2.102 116 F HA 0.054 4.579 4.527 -0.002 0.000 0.298 116 F C 2.783 178.788 175.800 0.342 0.000 1.105 116 F CA 1.016 59.207 58.000 0.318 0.000 1.239 116 F CB -0.470 38.649 39.000 0.198 0.000 0.991 116 F HN 0.226 nan 8.300 nan 0.000 0.474 117 A N -0.509 122.462 122.820 0.251 0.000 1.933 117 A HA -0.233 4.085 4.320 -0.002 0.000 0.218 117 A C 2.174 179.846 177.584 0.147 0.000 1.175 117 A CA 1.563 53.662 52.037 0.102 0.000 0.628 117 A CB -1.599 17.463 19.000 0.103 0.000 0.814 117 A HN 0.453 nan 8.150 nan 0.000 0.444 118 F N 1.809 121.784 119.950 0.041 0.000 2.216 118 F HA -0.154 4.371 4.527 -0.002 0.000 0.300 118 F C 2.700 178.517 175.800 0.027 0.000 1.085 118 F CA 2.122 60.099 58.000 -0.039 0.000 1.326 118 F CB -0.344 38.527 39.000 -0.215 0.000 1.027 118 F HN 0.363 nan 8.300 nan 0.000 0.497 119 T N -3.677 111.019 114.554 0.238 0.000 2.995 119 T HA -0.161 4.188 4.350 -0.002 0.000 0.269 119 T C 1.870 176.589 174.700 0.033 0.000 1.091 119 T CA 1.447 63.646 62.100 0.166 0.000 1.128 119 T CB -0.598 68.505 68.868 0.393 0.000 0.891 119 T HN 0.397 nan 8.240 nan 0.000 0.492 120 H N 0.942 120.027 119.070 0.024 0.000 2.465 120 H HA 0.186 4.741 4.556 -0.002 0.000 0.289 120 H C 2.661 177.939 175.328 -0.084 0.000 1.022 120 H CA 1.503 57.544 56.048 -0.012 0.000 1.340 120 H CB 0.367 30.019 29.762 -0.183 0.000 1.437 120 H HN 0.635 nan 8.280 nan 0.000 0.539 121 S N -0.686 114.982 115.700 -0.053 0.000 2.499 121 S HA 0.054 4.523 4.470 -0.002 0.000 0.225 121 S C 1.598 176.030 174.600 -0.280 0.000 1.050 121 S CA -0.001 58.115 58.200 -0.139 0.000 0.928 121 S CB 0.642 63.770 63.200 -0.121 0.000 0.803 121 S HN 0.160 nan 8.310 nan 0.000 0.506 122 Q N 0.467 119.949 119.800 -0.531 0.000 2.577 122 Q HA 0.373 4.711 4.340 -0.002 0.000 0.242 122 Q C -0.427 175.267 176.000 -0.511 0.000 0.818 122 Q CA 0.363 55.768 55.803 -0.663 0.000 0.962 122 Q CB 0.141 28.113 28.738 -1.276 0.000 1.272 122 Q HN 0.515 nan 8.270 nan 0.000 0.593 123 N N 0.733 119.117 118.700 -0.527 0.000 2.581 123 N HA 0.137 4.876 4.740 -0.002 0.000 0.279 123 N C 0.130 175.620 175.510 -0.032 0.000 1.124 123 N CA 0.035 52.996 53.050 -0.148 0.000 0.833 123 N CB 1.552 40.105 38.487 0.110 0.000 1.338 123 N HN -0.124 nan 8.380 nan 0.000 0.533 124 R N 3.256 123.685 120.500 -0.117 0.000 2.159 124 R HA 0.101 4.440 4.340 -0.002 0.000 0.237 124 R C 0.655 176.835 176.300 -0.201 0.000 1.131 124 R CA 1.605 57.563 56.100 -0.236 0.000 0.982 124 R CB -0.206 29.879 30.300 -0.358 0.000 0.868 124 R HN 0.677 nan 8.270 nan 0.000 0.453 125 L N 0.121 121.303 121.223 -0.069 0.000 2.685 125 L HA 0.195 4.533 4.340 -0.002 0.000 0.233 125 L C 0.246 177.124 176.870 0.013 0.000 1.173 125 L CA -0.719 54.071 54.840 -0.082 0.000 0.961 125 L CB -0.156 41.864 42.059 -0.064 0.000 1.217 125 L HN 0.233 nan 8.230 nan 0.000 0.478 126 W N 2.734 124.038 121.300 0.006 0.000 2.190 126 W HA 0.079 4.738 4.660 -0.002 0.000 0.330 126 W C 0.898 177.443 176.519 0.044 0.000 1.299 126 W CA 0.036 57.437 57.345 0.094 0.000 1.215 126 W CB 0.862 30.525 29.460 0.338 0.000 1.147 126 W HN 0.310 nan 8.180 nan 0.000 0.563 127 R N 2.433 122.568 120.500 -0.610 0.000 2.492 127 R HA 0.209 4.548 4.340 -0.002 0.000 0.219 127 R C 0.200 176.355 176.300 -0.242 0.000 0.886 127 R CA -0.254 55.651 56.100 -0.325 0.000 1.003 127 R CB 0.231 30.291 30.300 -0.399 0.000 1.345 127 R HN 0.211 nan 8.270 nan 0.000 0.631 128 K N 1.744 121.751 120.400 -0.656 0.000 2.273 128 K HA 0.144 4.463 4.320 -0.002 0.000 0.240 128 K C 0.351 177.090 176.600 0.231 0.000 1.056 128 K CA 0.246 56.417 56.287 -0.193 0.000 0.910 128 K CB 0.598 32.920 32.500 -0.296 0.000 1.196 128 K HN 0.140 nan 8.250 nan 0.000 0.509 129 T N -1.133 113.560 114.554 0.232 0.000 2.793 129 T HA 0.212 4.560 4.350 -0.002 0.000 0.299 129 T C 0.780 175.647 174.700 0.278 0.000 1.038 129 T CA -0.516 61.730 62.100 0.243 0.000 0.948 129 T CB 0.496 69.430 68.868 0.111 0.000 1.231 129 T HN 0.334 nan 8.240 nan 0.000 0.538 130 R N 0.429 120.980 120.500 0.084 0.000 2.629 130 R HA 0.267 4.605 4.340 -0.002 0.000 0.386 130 R C 0.546 176.664 176.300 -0.303 0.000 1.071 130 R CA -0.234 55.816 56.100 -0.084 0.000 1.104 130 R CB -0.271 29.961 30.300 -0.114 0.000 1.370 130 R HN 0.850 nan 8.270 nan 0.000 0.574 131 S N -0.497 114.925 115.700 -0.465 0.000 2.572 131 S HA 0.223 4.692 4.470 -0.002 0.000 0.279 131 S C 0.474 174.660 174.600 -0.690 0.000 1.341 131 S CA -0.466 57.038 58.200 -1.160 0.000 1.043 131 S CB 1.826 64.628 63.200 -0.664 0.000 0.887 131 S HN -0.062 nan 8.310 nan 0.000 0.516 132 V N 3.234 122.708 119.914 -0.733 0.000 2.328 132 V HA 0.328 4.447 4.120 -0.002 0.000 0.278 132 V C 0.893 176.927 176.094 -0.100 0.000 1.021 132 V CA -0.356 61.810 62.300 -0.223 0.000 0.838 132 V CB 1.252 33.045 31.823 -0.050 0.000 0.999 132 V HN 1.182 nan 8.190 nan 0.000 0.447 133 T N 3.414 117.938 114.554 -0.051 0.000 2.773 133 T HA 0.073 4.421 4.350 -0.002 0.000 0.337 133 T C 1.399 176.112 174.700 0.022 0.000 1.086 133 T CA 0.831 62.936 62.100 0.007 0.000 0.998 133 T CB 1.128 70.016 68.868 0.034 0.000 1.281 133 T HN 0.885 nan 8.240 nan 0.000 0.525 134 S N -0.700 115.020 115.700 0.035 0.000 2.527 134 S HA 0.121 4.590 4.470 -0.002 0.000 0.225 134 S C 1.377 175.990 174.600 0.021 0.000 1.046 134 S CA 0.409 58.630 58.200 0.036 0.000 0.929 134 S CB -0.197 63.032 63.200 0.048 0.000 0.851 134 S HN 0.458 nan 8.310 nan 0.000 0.565 135 S N 2.216 117.927 115.700 0.018 0.000 2.849 135 S HA 0.512 4.981 4.470 -0.002 0.000 0.244 135 S C -0.389 174.201 174.600 -0.017 0.000 1.297 135 S CA -0.014 58.189 58.200 0.005 0.000 1.241 135 S CB -0.261 62.947 63.200 0.013 0.000 0.958 135 S HN 0.753 nan 8.310 nan 0.000 0.489 136 S N 0.305 115.991 115.700 -0.025 0.000 2.556 136 S HA 0.341 4.810 4.470 -0.002 0.000 0.280 136 S C -0.130 174.448 174.600 -0.037 0.000 1.141 136 S CA -1.055 57.117 58.200 -0.047 0.000 0.883 136 S CB 0.490 63.634 63.200 -0.094 0.000 1.103 136 S HN 0.149 nan 8.310 nan 0.000 0.453 137 L N -0.322 120.881 121.223 -0.033 0.000 2.591 137 L HA 0.546 4.884 4.340 -0.002 0.000 0.228 137 L C 0.758 177.615 176.870 -0.022 0.000 1.133 137 L CA -0.305 54.522 54.840 -0.021 0.000 0.880 137 L CB -1.243 40.808 42.059 -0.013 0.000 1.033 137 L HN 0.637 nan 8.230 nan 0.000 0.450 138 c N -0.159 118.420 118.600 -0.036 0.000 2.480 138 c HA 0.684 5.252 4.570 -0.002 0.000 0.358 138 c C 0.688 174.774 174.090 -0.006 0.000 1.309 138 c CA -0.436 55.883 56.329 -0.017 0.000 2.465 138 c CB 1.657 44.134 42.510 -0.054 0.000 2.379 138 c HN 0.255 nan 8.230 nan 0.000 0.642 139 V N 0.910 120.865 119.914 0.067 0.000 2.823 139 V HA 0.882 5.001 4.120 -0.002 0.000 0.312 139 V C 0.337 176.568 176.094 0.228 0.000 1.072 139 V CA 0.516 62.857 62.300 0.069 0.000 0.937 139 V CB 1.197 32.984 31.823 -0.060 0.000 1.013 139 V HN 1.483 nan 8.190 nan 0.000 0.430 140 G N 2.158 111.040 108.800 0.136 0.000 2.755 140 G HA2 0.078 4.037 3.960 -0.002 0.000 0.686 140 G HA3 0.078 4.037 3.960 -0.002 0.000 0.686 140 G C -1.114 173.894 174.900 0.180 0.000 1.427 140 G CA -0.251 44.962 45.100 0.188 0.000 0.873 140 G HN 1.090 nan 8.290 nan 0.000 0.580 141 V N 1.065 121.048 119.914 0.116 0.000 2.914 141 V HA 0.561 4.680 4.120 -0.002 0.000 0.314 141 V C -0.208 175.918 176.094 0.053 0.000 1.084 141 V CA -0.516 61.831 62.300 0.077 0.000 0.963 141 V CB 2.012 33.798 31.823 -0.061 0.000 1.025 141 V HN 0.964 nan 8.190 nan 0.000 0.432 142 D N 2.475 122.908 120.400 0.055 0.000 2.383 142 D HA 0.272 4.911 4.640 -0.002 0.000 0.245 142 D C 1.062 177.473 176.300 0.186 0.000 1.263 142 D CA 0.359 54.444 54.000 0.140 0.000 0.936 142 D CB 1.604 42.487 40.800 0.140 0.000 1.053 142 D HN 0.665 nan 8.370 nan 0.000 0.507 143 A N 4.499 127.433 122.820 0.190 0.000 2.032 143 A HA -0.251 4.067 4.320 -0.002 0.000 0.221 143 A C 1.801 179.577 177.584 0.320 0.000 1.165 143 A CA 1.156 53.288 52.037 0.157 0.000 0.645 143 A CB -0.285 18.796 19.000 0.136 0.000 0.807 143 A HN 0.554 nan 8.150 nan 0.000 0.453 144 N N -0.832 118.093 118.700 0.376 0.000 2.322 144 N HA 0.104 4.842 4.740 -0.002 0.000 0.216 144 N C 0.825 176.602 175.510 0.445 0.000 1.144 144 N CA 0.147 53.483 53.050 0.478 0.000 0.830 144 N CB -0.122 38.547 38.487 0.303 0.000 1.034 144 N HN 0.443 nan 8.380 nan 0.000 0.484 145 R N -1.261 119.477 120.500 0.397 0.000 2.538 145 R HA 0.230 4.569 4.340 -0.002 0.000 0.372 145 R C 0.588 177.085 176.300 0.328 0.000 0.950 145 R CA -0.065 56.220 56.100 0.309 0.000 1.168 145 R CB 0.177 30.601 30.300 0.207 0.000 1.542 145 R HN 0.165 nan 8.270 nan 0.000 0.536 146 N N -0.057 118.841 118.700 0.330 0.000 2.236 146 N HA 0.015 4.754 4.740 -0.002 0.000 0.196 146 N C -0.506 175.043 175.510 0.066 0.000 1.114 146 N CA -0.085 53.087 53.050 0.204 0.000 0.859 146 N CB 0.445 38.899 38.487 -0.056 0.000 0.982 146 N HN 0.015 nan 8.380 nan 0.000 0.493 147 W N 1.352 122.701 121.300 0.082 0.000 2.184 147 W HA 0.142 4.800 4.660 -0.003 0.000 0.338 147 W C 0.656 177.206 176.519 0.051 0.000 1.257 147 W CA -0.444 56.874 57.345 -0.044 0.000 1.243 147 W CB 0.228 29.668 29.460 -0.033 0.000 1.122 147 W HN -0.001 nan 8.180 nan 0.000 0.585 148 D N 1.664 122.182 120.400 0.196 0.000 2.688 148 D HA 0.369 5.008 4.640 -0.002 0.000 0.228 148 D C -0.788 175.699 176.300 0.312 0.000 1.116 148 D CA 0.141 54.267 54.000 0.210 0.000 1.023 148 D CB -0.591 40.300 40.800 0.152 0.000 1.100 148 D HN 0.357 nan 8.370 nan 0.000 0.487 149 A N 1.418 124.357 122.820 0.198 0.000 2.768 149 A HA 0.584 4.903 4.320 -0.002 0.000 0.298 149 A C 0.895 178.204 177.584 -0.459 0.000 1.159 149 A CA -0.323 51.677 52.037 -0.062 0.000 0.783 149 A CB 0.419 19.537 19.000 0.196 0.000 1.333 149 A HN 0.567 nan 8.150 nan 0.000 0.412 150 G N 0.836 109.209 108.800 -0.712 0.000 2.198 150 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.260 150 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.260 150 G C 0.114 174.904 174.900 -0.183 0.000 1.025 150 G CA 0.376 45.097 45.100 -0.633 0.000 0.769 150 G HN 1.738 nan 8.290 nan 0.000 0.507 151 F N 0.834 120.676 119.950 -0.180 0.000 2.623 151 F HA 0.370 4.896 4.527 -0.001 0.000 0.383 151 F C 1.596 177.290 175.800 -0.177 0.000 1.077 151 F CA 1.585 59.505 58.000 -0.132 0.000 1.268 151 F CB 0.502 39.436 39.000 -0.110 0.000 1.053 151 F HN 1.139 nan 8.300 nan 0.000 0.571 152 G N 3.806 111.809 108.800 -1.329 0.000 2.184 152 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.264 152 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.264 152 G C 0.523 175.212 174.900 -0.352 0.000 0.975 152 G CA 0.364 44.846 45.100 -1.030 0.000 0.642 152 G HN 0.695 nan 8.290 nan 0.000 0.536 153 K N 0.555 120.825 120.400 -0.216 0.000 2.117 153 K HA 0.669 4.988 4.320 -0.002 0.000 0.240 153 K C 1.058 177.645 176.600 -0.022 0.000 1.031 153 K CA -0.226 56.020 56.287 -0.069 0.000 0.909 153 K CB 0.663 33.158 32.500 -0.008 0.000 1.097 153 K HN 0.606 nan 8.250 nan 0.000 0.492 154 A N 0.216 123.039 122.820 0.005 0.000 2.587 154 A HA 0.297 4.616 4.320 -0.002 0.000 0.235 154 A C 0.989 178.583 177.584 0.017 0.000 1.044 154 A CA 1.162 53.203 52.037 0.006 0.000 0.754 154 A CB -0.846 18.158 19.000 0.007 0.000 0.968 154 A HN 0.895 nan 8.150 nan 0.000 0.509 155 G N -0.085 108.709 108.800 -0.009 0.000 2.159 155 G HA2 0.430 4.389 3.960 -0.002 0.000 0.170 155 G HA3 0.430 4.389 3.960 -0.002 0.000 0.170 155 G C 0.052 174.952 174.900 -0.001 0.000 1.007 155 G CA 0.367 45.459 45.100 -0.013 0.000 0.672 155 G HN 2.519 nan 8.290 nan 0.000 0.507 156 A N -1.074 121.746 122.820 -0.001 0.000 2.608 156 A HA 0.918 5.237 4.320 -0.002 0.000 0.292 156 A C -0.323 177.251 177.584 -0.017 0.000 1.066 156 A CA 0.493 52.540 52.037 0.016 0.000 0.676 156 A CB 1.142 20.193 19.000 0.084 0.000 1.277 156 A HN 1.664 nan 8.150 nan 0.000 0.413 157 S N -0.303 115.338 115.700 -0.098 0.000 2.525 157 S HA 0.524 4.993 4.470 -0.002 0.000 0.290 157 S C 1.101 175.475 174.600 -0.377 0.000 1.152 157 S CA 0.244 58.358 58.200 -0.143 0.000 1.072 157 S CB 0.996 64.143 63.200 -0.089 0.000 1.027 157 S HN 1.695 nan 8.310 nan 0.000 0.500 158 S N 2.503 118.073 115.700 -0.218 0.000 2.575 158 S HA 0.143 4.612 4.470 -0.002 0.000 0.215 158 S C 0.704 175.289 174.600 -0.026 0.000 0.966 158 S CA -0.202 57.904 58.200 -0.157 0.000 0.911 158 S CB -0.060 63.199 63.200 0.099 0.000 0.780 158 S HN 0.568 nan 8.310 nan 0.000 0.514 159 S N 2.769 118.398 115.700 -0.120 0.000 2.465 159 S HA 0.388 4.857 4.470 -0.002 0.000 0.279 159 S C -1.889 172.328 174.600 -0.639 0.000 1.201 159 S CA -1.575 56.470 58.200 -0.259 0.000 1.053 159 S CB 0.943 64.042 63.200 -0.168 0.000 0.953 159 S HN 0.027 nan 8.310 nan 0.000 0.488 160 P HA -0.032 nan 4.420 nan 0.000 0.218 160 P C 0.792 177.718 177.300 -0.623 0.000 1.146 160 P CA 0.940 63.174 63.100 -1.444 0.000 0.813 160 P CB 0.037 31.268 31.700 -0.783 0.000 0.778 161 c N -2.092 116.294 118.600 -0.358 0.000 2.562 161 c HA 0.171 4.740 4.570 -0.002 0.000 0.266 161 c C 1.534 175.541 174.090 -0.138 0.000 1.382 161 c CA -0.115 56.107 56.329 -0.178 0.000 1.742 161 c CB -1.510 40.927 42.510 -0.121 0.000 1.812 161 c HN 0.216 nan 8.230 nan 0.000 0.559 162 S N 0.942 116.548 115.700 -0.157 0.000 2.576 162 S HA 0.057 4.526 4.470 -0.002 0.000 0.276 162 S C 1.170 175.717 174.600 -0.088 0.000 1.339 162 S CA -0.050 58.090 58.200 -0.100 0.000 1.039 162 S CB 0.499 63.651 63.200 -0.081 0.000 0.902 162 S HN 0.422 nan 8.310 nan 0.000 0.516 163 E N 1.789 121.921 120.200 -0.113 0.000 2.418 163 E HA -0.043 4.305 4.350 -0.002 0.000 0.197 163 E C 1.190 177.717 176.600 -0.123 0.000 1.026 163 E CA 0.992 57.291 56.400 -0.169 0.000 0.862 163 E CB -0.068 29.527 29.700 -0.174 0.000 0.799 163 E HN 0.820 nan 8.360 nan 0.000 0.518 164 T N -2.311 112.206 114.554 -0.062 0.000 3.296 164 T HA 0.061 4.410 4.350 -0.002 0.000 0.285 164 T C 0.116 174.820 174.700 0.006 0.000 1.014 164 T CA -0.690 61.395 62.100 -0.025 0.000 0.920 164 T CB -0.646 68.198 68.868 -0.040 0.000 1.143 164 T HN -0.072 nan 8.240 nan 0.000 0.522 165 Y N 4.466 124.680 120.300 -0.142 0.000 2.632 165 Y HA 0.160 4.709 4.550 -0.002 0.000 0.329 165 Y C 1.326 177.158 175.900 -0.114 0.000 1.174 165 Y CA -0.797 57.178 58.100 -0.209 0.000 1.469 165 Y CB 0.437 38.800 38.460 -0.162 0.000 1.242 165 Y HN 0.492 nan 8.280 nan 0.000 0.540 166 H N 3.496 122.374 119.070 -0.320 0.000 2.547 166 H HA 0.402 4.957 4.556 -0.002 0.000 0.272 166 H C 1.036 176.111 175.328 -0.423 0.000 0.989 166 H CA -0.286 55.571 56.048 -0.317 0.000 1.214 166 H CB -0.489 29.046 29.762 -0.378 0.000 1.389 166 H HN 0.892 nan 8.280 nan 0.000 0.577 167 G N 0.126 108.314 108.800 -1.020 0.000 2.661 167 G HA2 -0.253 3.705 3.960 -0.002 0.000 0.685 167 G HA3 -0.253 3.705 3.960 -0.002 0.000 0.685 167 G C 0.255 175.077 174.900 -0.130 0.000 1.298 167 G CA -0.269 44.381 45.100 -0.749 0.000 0.855 167 G HN 0.281 nan 8.290 nan 0.000 0.560 168 K N -0.444 119.889 120.400 -0.111 0.000 2.063 168 K HA 0.150 4.468 4.320 -0.002 0.000 0.208 168 K C 0.934 177.610 176.600 0.127 0.000 1.048 168 K CA 2.552 58.855 56.287 0.026 0.000 0.928 168 K CB -0.186 32.231 32.500 -0.138 0.000 0.713 168 K HN 0.969 nan 8.250 nan 0.000 0.442 169 Y N -4.097 116.175 120.300 -0.048 0.000 2.713 169 Y HA 0.607 5.155 4.550 -0.002 0.000 0.335 169 Y C -1.222 173.985 175.900 -1.155 0.000 1.222 169 Y CA -2.504 55.302 58.100 -0.490 0.000 1.061 169 Y CB 0.540 38.833 38.460 -0.279 0.000 1.314 169 Y HN -0.149 nan 8.280 nan 0.000 0.453 170 A N 1.719 123.598 122.820 -1.569 0.000 2.566 170 A HA 0.212 4.531 4.320 -0.002 0.000 0.245 170 A C 0.488 177.818 177.584 -0.423 0.000 1.056 170 A CA 0.805 52.164 52.037 -1.131 0.000 0.757 170 A CB -1.375 17.214 19.000 -0.685 0.000 0.979 170 A HN 1.047 nan 8.150 nan 0.000 0.508 171 N N 0.576 119.024 118.700 -0.420 0.000 2.782 171 N HA -0.264 4.475 4.740 -0.002 0.000 0.251 171 N C 1.141 176.499 175.510 -0.253 0.000 1.101 171 N CA 0.656 53.489 53.050 -0.361 0.000 0.764 171 N CB -1.352 36.959 38.487 -0.293 0.000 1.122 171 N HN 0.983 nan 8.380 nan 0.000 0.561 172 S N -0.529 114.946 115.700 -0.374 0.000 2.402 172 S HA -0.108 4.361 4.470 -0.002 0.000 0.229 172 S C 0.658 175.093 174.600 -0.276 0.000 1.021 172 S CA 0.727 58.622 58.200 -0.507 0.000 0.974 172 S CB 0.203 62.819 63.200 -0.974 0.000 0.800 172 S HN 0.203 nan 8.310 nan 0.000 0.484 173 E N 1.659 121.706 120.200 -0.256 0.000 2.257 173 E HA 0.182 4.531 4.350 -0.002 0.000 0.278 173 E C 0.943 177.454 176.600 -0.149 0.000 1.049 173 E CA -0.113 56.189 56.400 -0.163 0.000 0.876 173 E CB 1.534 31.140 29.700 -0.155 0.000 1.035 173 E HN 0.131 nan 8.360 nan 0.000 0.419 174 V N 3.833 123.714 119.914 -0.057 0.000 2.568 174 V HA -0.290 3.829 4.120 -0.002 0.000 0.253 174 V C 1.363 177.417 176.094 -0.067 0.000 1.072 174 V CA 2.004 64.275 62.300 -0.048 0.000 1.084 174 V CB -0.031 31.799 31.823 0.011 0.000 0.676 174 V HN 0.527 nan 8.190 nan 0.000 0.469 175 E N -0.427 119.743 120.200 -0.050 0.000 2.204 175 E HA -0.119 4.230 4.350 -0.002 0.000 0.194 175 E C 2.006 178.532 176.600 -0.123 0.000 0.989 175 E CA 1.432 57.815 56.400 -0.028 0.000 0.824 175 E CB -0.175 29.543 29.700 0.031 0.000 0.756 175 E HN 0.560 nan 8.360 nan 0.000 0.477 176 V N 0.321 120.052 119.914 -0.305 0.000 2.374 176 V HA -0.116 4.003 4.120 -0.002 0.000 0.241 176 V C 2.080 177.785 176.094 -0.648 0.000 1.034 176 V CA 1.212 63.089 62.300 -0.704 0.000 1.037 176 V CB -0.286 30.909 31.823 -1.047 0.000 0.682 176 V HN 0.086 nan 8.190 nan 0.000 0.463 177 K N 1.030 121.169 120.400 -0.435 0.000 2.152 177 K HA -0.146 4.173 4.320 -0.002 0.000 0.206 177 K C 2.231 178.718 176.600 -0.188 0.000 1.048 177 K CA 1.860 57.964 56.287 -0.304 0.000 0.933 177 K CB -0.614 31.777 32.500 -0.181 0.000 0.721 177 K HN 0.416 nan 8.250 nan 0.000 0.447 178 S N 0.157 115.780 115.700 -0.129 0.000 2.382 178 S HA -0.053 4.415 4.470 -0.002 0.000 0.228 178 S C 1.847 176.448 174.600 0.002 0.000 1.027 178 S CA 1.377 59.561 58.200 -0.027 0.000 0.991 178 S CB -0.265 62.935 63.200 0.001 0.000 0.823 178 S HN 0.283 nan 8.310 nan 0.000 0.469 179 I N 0.859 121.381 120.570 -0.080 0.000 2.286 179 I HA -0.104 4.065 4.170 -0.002 0.000 0.245 179 I C 2.169 178.213 176.117 -0.121 0.000 1.104 179 I CA 0.709 61.946 61.300 -0.106 0.000 1.397 179 I CB -0.475 37.504 38.000 -0.035 0.000 1.072 179 I HN 0.123 nan 8.210 nan 0.000 0.417 180 V N 1.131 120.883 119.914 -0.269 0.000 2.287 180 V HA -0.317 3.802 4.120 -0.002 0.000 0.248 180 V C 2.070 178.197 176.094 0.056 0.000 1.053 180 V CA 2.130 64.278 62.300 -0.253 0.000 1.027 180 V CB -0.691 30.848 31.823 -0.473 0.000 0.646 180 V HN 0.416 nan 8.190 nan 0.000 0.447 181 D N -0.802 119.618 120.400 0.033 0.000 2.144 181 D HA -0.157 4.482 4.640 -0.002 0.000 0.200 181 D C 1.872 178.263 176.300 0.152 0.000 0.978 181 D CA 1.169 55.225 54.000 0.093 0.000 0.833 181 D CB -0.328 40.517 40.800 0.074 0.000 0.961 181 D HN 0.453 nan 8.370 nan 0.000 0.470 182 F N 1.434 121.406 119.950 0.038 0.000 2.075 182 F HA -0.200 4.326 4.527 -0.002 0.000 0.297 182 F C 2.255 178.138 175.800 0.139 0.000 1.113 182 F CA 1.063 59.113 58.000 0.082 0.000 1.218 182 F CB -0.277 38.764 39.000 0.068 0.000 0.984 182 F HN -0.226 nan 8.300 nan 0.000 0.472 183 V N 0.517 120.537 119.914 0.176 0.000 2.358 183 V HA -0.289 3.830 4.120 -0.002 0.000 0.246 183 V C 2.389 178.628 176.094 0.243 0.000 1.047 183 V CA 2.058 64.440 62.300 0.137 0.000 1.035 183 V CB -0.650 31.177 31.823 0.006 0.000 0.658 183 V HN 0.265 nan 8.190 nan 0.000 0.452 184 K N -0.296 120.240 120.400 0.228 0.000 2.057 184 K HA -0.183 4.136 4.320 -0.002 0.000 0.207 184 K C 1.954 178.620 176.600 0.110 0.000 1.049 184 K CA 1.683 58.076 56.287 0.176 0.000 0.931 184 K CB -0.307 32.303 32.500 0.183 0.000 0.714 184 K HN 0.442 nan 8.250 nan 0.000 0.440 185 D N -0.156 120.283 120.400 0.065 0.000 2.123 185 D HA -0.195 4.444 4.640 -0.002 0.000 0.196 185 D C 1.866 178.152 176.300 -0.022 0.000 0.992 185 D CA 1.101 55.102 54.000 0.001 0.000 0.833 185 D CB -0.339 40.435 40.800 -0.042 0.000 0.954 185 D HN 0.283 nan 8.370 nan 0.000 0.455 186 H N 0.361 119.348 119.070 -0.138 0.000 2.293 186 H HA -0.121 4.434 4.556 -0.002 0.000 0.300 186 H C 1.523 176.816 175.328 -0.057 0.000 1.082 186 H CA 2.295 58.246 56.048 -0.162 0.000 1.308 186 H CB -0.203 29.445 29.762 -0.191 0.000 1.375 186 H HN 0.273 nan 8.280 nan 0.000 0.495 187 G N 0.670 109.629 108.800 0.265 0.000 2.196 187 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.268 187 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.268 187 G C 0.512 175.535 174.900 0.205 0.000 0.975 187 G CA 0.873 46.080 45.100 0.179 0.000 0.648 187 G HN 0.591 nan 8.290 nan 0.000 0.538 188 N N -0.657 118.280 118.700 0.396 0.000 2.571 188 N HA 0.414 5.153 4.740 -0.002 0.000 0.298 188 N C -0.574 175.021 175.510 0.141 0.000 1.671 188 N CA -0.567 52.624 53.050 0.237 0.000 0.900 188 N CB 0.043 38.610 38.487 0.132 0.000 1.365 188 N HN 0.122 nan 8.380 nan 0.000 0.493 189 F N 0.734 120.776 119.950 0.154 0.000 2.410 189 F HA 0.372 4.898 4.527 -0.002 0.000 0.348 189 F C 1.577 177.483 175.800 0.177 0.000 1.106 189 F CA -0.327 57.747 58.000 0.123 0.000 1.163 189 F CB 1.477 40.551 39.000 0.125 0.000 1.129 189 F HN -0.089 nan 8.300 nan 0.000 0.516 190 K N 2.130 122.764 120.400 0.390 0.000 2.370 190 K HA 0.417 4.736 4.320 -0.002 0.000 0.194 190 K C -0.024 176.868 176.600 0.486 0.000 1.070 190 K CA 0.256 56.763 56.287 0.367 0.000 0.998 190 K CB 0.677 33.363 32.500 0.310 0.000 0.911 190 K HN 0.499 nan 8.250 nan 0.000 0.533 191 A N 0.830 123.968 122.820 0.531 0.000 2.475 191 A HA 0.723 5.042 4.320 -0.002 0.000 0.301 191 A C -1.786 176.184 177.584 0.643 0.000 1.059 191 A CA -0.563 51.817 52.037 0.572 0.000 0.710 191 A CB 1.232 20.520 19.000 0.480 0.000 1.288 191 A HN 0.101 nan 8.150 nan 0.000 0.408 192 F N 2.431 122.649 119.950 0.446 0.000 2.745 192 F HA 0.605 5.131 4.527 -0.002 0.000 0.343 192 F C -1.577 174.509 175.800 0.478 0.000 1.196 192 F CA -0.637 57.639 58.000 0.460 0.000 1.021 192 F CB 1.196 40.355 39.000 0.265 0.000 1.297 192 F HN 0.462 nan 8.300 nan 0.000 0.486 193 L N 4.833 126.342 121.223 0.478 0.000 2.333 193 L HA 0.623 4.962 4.340 -0.002 0.000 0.280 193 L C -0.322 176.793 176.870 0.407 0.000 1.004 193 L CA -0.750 54.405 54.840 0.524 0.000 0.820 193 L CB 1.947 44.301 42.059 0.492 0.000 1.247 193 L HN 0.414 nan 8.230 nan 0.000 0.416 194 S N 4.159 120.173 115.700 0.524 0.000 2.456 194 S HA 0.593 5.061 4.470 -0.002 0.000 0.316 194 S C -0.272 174.645 174.600 0.529 0.000 1.089 194 S CA -0.547 57.940 58.200 0.478 0.000 1.101 194 S CB 1.261 64.803 63.200 0.570 0.000 0.995 194 S HN 0.279 nan 8.310 nan 0.000 0.468 195 I N 4.546 125.309 120.570 0.321 0.000 2.321 195 I HA 0.408 4.577 4.170 -0.002 0.000 0.291 195 I C 0.602 176.809 176.117 0.150 0.000 0.998 195 I CA -0.219 61.260 61.300 0.298 0.000 1.227 195 I CB 0.112 38.188 38.000 0.127 0.000 1.368 195 I HN 0.637 nan 8.210 nan 0.000 0.466 196 H N 3.134 122.383 119.070 0.298 0.000 2.927 196 H HA 0.603 5.158 4.556 -0.002 0.000 0.316 196 H C -0.339 175.180 175.328 0.318 0.000 1.403 196 H CA -0.682 55.550 56.048 0.307 0.000 1.288 196 H CB 2.499 32.451 29.762 0.317 0.000 1.944 196 H HN 0.559 nan 8.280 nan 0.000 0.629 197 S N -0.012 115.981 115.700 0.488 0.000 2.536 197 S HA 0.412 4.881 4.470 -0.002 0.000 0.287 197 S C -1.062 173.764 174.600 0.376 0.000 1.101 197 S CA -0.598 57.856 58.200 0.424 0.000 0.950 197 S CB 1.469 64.936 63.200 0.445 0.000 1.056 197 S HN 0.829 nan 8.310 nan 0.000 0.481 198 Y N 2.375 122.739 120.300 0.106 0.000 2.585 198 Y HA -0.108 4.441 4.550 -0.002 0.000 0.029 198 Y C 0.219 176.075 175.900 -0.074 0.000 1.781 198 Y CA 0.686 58.763 58.100 -0.039 0.000 1.362 198 Y CB -1.205 37.146 38.460 -0.182 0.000 2.012 198 Y HN 2.414 nan 8.280 nan 0.000 0.266 199 S N 0.658 116.380 115.700 0.038 0.000 2.535 199 S HA -0.170 4.299 4.470 -0.002 0.000 0.213 199 S C -0.113 174.374 174.600 -0.187 0.000 0.942 199 S CA 0.278 58.413 58.200 -0.108 0.000 1.002 199 S CB -1.214 61.847 63.200 -0.233 0.000 1.052 199 S HN 1.719 nan 8.310 nan 0.000 0.592 200 Q N 1.310 120.930 119.800 -0.300 0.000 2.448 200 Q HA -0.102 4.236 4.340 -0.002 0.000 0.357 200 Q C -0.905 174.629 176.000 -0.777 0.000 1.443 200 Q CA 1.311 56.563 55.803 -0.918 0.000 0.996 200 Q CB -1.545 26.703 28.738 -0.816 0.000 1.180 200 Q HN 0.789 nan 8.270 nan 0.000 0.338 201 L N 0.761 121.798 121.223 -0.309 0.000 2.393 201 L HA 0.756 5.094 4.340 -0.002 0.000 0.260 201 L C -0.953 176.072 176.870 0.259 0.000 1.002 201 L CA -1.266 53.597 54.840 0.040 0.000 0.818 201 L CB 1.504 43.536 42.059 -0.045 0.000 1.369 201 L HN 0.171 nan 8.230 nan 0.000 0.412 202 L N 3.064 124.390 121.223 0.172 0.000 2.372 202 L HA 0.641 4.980 4.340 -0.002 0.000 0.273 202 L C -1.308 175.582 176.870 0.033 0.000 0.989 202 L CA -0.088 54.708 54.840 -0.073 0.000 0.841 202 L CB 1.270 43.165 42.059 -0.272 0.000 1.225 202 L HN 0.408 nan 8.230 nan 0.000 0.414 203 L N 5.224 126.468 121.223 0.036 0.000 2.342 203 L HA 0.625 4.964 4.340 -0.002 0.000 0.271 203 L C -0.928 176.011 176.870 0.116 0.000 1.008 203 L CA -0.977 53.848 54.840 -0.026 0.000 0.818 203 L CB 1.752 43.751 42.059 -0.099 0.000 1.296 203 L HN 0.596 nan 8.230 nan 0.000 0.427 204 Y N -0.082 120.238 120.300 0.033 0.000 2.587 204 Y HA 0.720 5.269 4.550 -0.002 0.000 0.337 204 Y C -2.624 173.106 175.900 -0.283 0.000 1.065 204 Y CA -3.801 54.179 58.100 -0.201 0.000 1.126 204 Y CB -0.270 38.019 38.460 -0.285 0.000 1.279 204 Y HN 0.320 nan 8.280 nan 0.000 0.489 205 P HA -0.185 nan 4.420 nan 0.000 0.269 205 P C -1.657 175.431 177.300 -0.352 0.000 1.153 205 P CA 1.394 64.220 63.100 -0.456 0.000 0.754 205 P CB -0.182 30.877 31.700 -1.069 0.000 0.758 206 Y N -0.317 119.901 120.300 -0.137 0.000 2.776 206 Y HA -0.059 4.490 4.550 -0.002 0.000 0.034 206 Y C 1.176 176.988 175.900 -0.147 0.000 2.031 206 Y CA 0.690 58.676 58.100 -0.191 0.000 1.220 206 Y CB -2.067 36.215 38.460 -0.296 0.000 1.892 206 Y HN 0.626 nan 8.280 nan 0.000 0.287 207 G N 0.965 109.836 108.800 0.119 0.000 2.833 207 G HA2 0.065 4.024 3.960 -0.002 0.000 0.214 207 G HA3 0.065 4.024 3.960 -0.002 0.000 0.214 207 G C 0.828 175.796 174.900 0.113 0.000 1.075 207 G CA 0.477 45.633 45.100 0.094 0.000 0.799 207 G HN 0.676 nan 8.290 nan 0.000 0.541 208 Y N 0.614 120.956 120.300 0.070 0.000 2.517 208 Y HA 0.458 5.006 4.550 -0.003 0.000 0.281 208 Y C 0.570 176.447 175.900 -0.038 0.000 1.125 208 Y CA 0.371 58.482 58.100 0.018 0.000 1.283 208 Y CB -0.007 38.464 38.460 0.019 0.000 1.042 208 Y HN 0.004 nan 8.280 nan 0.000 0.547 209 T N -0.193 114.017 114.554 -0.573 0.000 2.900 209 T HA 0.283 4.631 4.350 -0.002 0.000 0.303 209 T C 0.680 175.214 174.700 -0.276 0.000 1.142 209 T CA -0.036 61.785 62.100 -0.466 0.000 1.007 209 T CB 1.439 69.825 68.868 -0.804 0.000 1.156 209 T HN 0.264 nan 8.240 nan 0.000 0.490 210 T N 0.708 115.173 114.554 -0.148 0.000 3.118 210 T HA 0.115 4.464 4.350 -0.002 0.000 0.260 210 T C 0.872 175.540 174.700 -0.053 0.000 1.139 210 T CA 0.183 62.239 62.100 -0.074 0.000 1.085 210 T CB -0.191 68.652 68.868 -0.042 0.000 0.934 210 T HN 0.659 nan 8.240 nan 0.000 0.518 211 Q N 2.027 121.768 119.800 -0.098 0.000 2.274 211 Q HA 0.138 4.476 4.340 -0.002 0.000 0.280 211 Q C -0.804 175.259 176.000 0.105 0.000 1.047 211 Q CA -0.080 55.708 55.803 -0.025 0.000 0.907 211 Q CB 0.365 29.049 28.738 -0.089 0.000 1.171 211 Q HN 0.327 nan 8.270 nan 0.000 0.381 212 S N 4.712 120.464 115.700 0.087 0.000 2.545 212 S HA 0.265 4.734 4.470 -0.002 0.000 0.275 212 S C 0.391 175.049 174.600 0.096 0.000 1.299 212 S CA -0.708 57.543 58.200 0.086 0.000 1.048 212 S CB 0.269 63.498 63.200 0.047 0.000 0.938 212 S HN 0.618 nan 8.310 nan 0.000 0.496 213 I N 0.637 121.195 120.570 -0.020 0.000 2.836 213 I HA 0.231 4.400 4.170 -0.002 0.000 0.285 213 I C -2.030 174.076 176.117 -0.020 0.000 1.174 213 I CA -1.784 59.448 61.300 -0.113 0.000 1.405 213 I CB -0.074 37.547 38.000 -0.631 0.000 1.385 213 I HN 0.340 nan 8.210 nan 0.000 0.594 214 P HA -0.104 nan 4.420 nan 0.000 0.220 214 P C 0.271 177.575 177.300 0.007 0.000 1.148 214 P CA 1.290 64.421 63.100 0.053 0.000 0.803 214 P CB 0.056 31.803 31.700 0.078 0.000 0.782 215 D N -1.259 119.134 120.400 -0.013 0.000 2.427 215 D HA 0.018 4.657 4.640 -0.002 0.000 0.224 215 D C 1.480 177.665 176.300 -0.191 0.000 1.157 215 D CA -0.042 53.911 54.000 -0.079 0.000 0.828 215 D CB 0.133 40.899 40.800 -0.057 0.000 0.974 215 D HN 0.232 nan 8.370 nan 0.000 0.498 216 K N 0.949 121.236 120.400 -0.188 0.000 2.020 216 K HA -0.169 4.149 4.320 -0.002 0.000 0.212 216 K C 1.574 178.031 176.600 -0.238 0.000 1.050 216 K CA 1.452 57.586 56.287 -0.256 0.000 0.929 216 K CB 0.097 32.538 32.500 -0.099 0.000 0.714 216 K HN -0.097 nan 8.250 nan 0.000 0.443 217 T N 0.894 115.381 114.554 -0.112 0.000 2.665 217 T HA -0.201 4.147 4.350 -0.002 0.000 0.268 217 T C 1.717 176.376 174.700 -0.068 0.000 1.035 217 T CA 1.856 63.917 62.100 -0.064 0.000 1.151 217 T CB -0.220 68.635 68.868 -0.022 0.000 0.862 217 T HN 0.452 nan 8.240 nan 0.000 0.438 218 E N 0.422 120.581 120.200 -0.067 0.000 2.047 218 E HA -0.050 4.298 4.350 -0.002 0.000 0.191 218 E C 2.202 178.791 176.600 -0.018 0.000 0.987 218 E CA 0.691 57.085 56.400 -0.010 0.000 0.799 218 E CB -0.121 29.595 29.700 0.026 0.000 0.752 218 E HN 0.406 nan 8.360 nan 0.000 0.449 219 L N 1.225 122.362 121.223 -0.144 0.000 2.141 219 L HA -0.156 4.183 4.340 -0.002 0.000 0.209 219 L C 2.582 179.345 176.870 -0.178 0.000 1.094 219 L CA 0.857 55.637 54.840 -0.100 0.000 0.763 219 L CB -0.741 41.024 42.059 -0.490 0.000 0.908 219 L HN 0.327 nan 8.230 nan 0.000 0.437 220 N N -0.134 118.347 118.700 -0.364 0.000 2.188 220 N HA -0.192 4.546 4.740 -0.002 0.000 0.184 220 N C 1.826 177.336 175.510 0.000 0.000 1.018 220 N CA 1.000 54.003 53.050 -0.078 0.000 0.858 220 N CB 0.219 38.720 38.487 0.024 0.000 0.989 220 N HN 0.377 nan 8.380 nan 0.000 0.426 221 Q N 0.560 120.335 119.800 -0.042 0.000 2.079 221 Q HA -0.042 4.297 4.340 -0.002 0.000 0.200 221 Q C 2.291 178.183 176.000 -0.179 0.000 0.974 221 Q CA 0.716 56.482 55.803 -0.062 0.000 0.840 221 Q CB -0.337 28.397 28.738 -0.006 0.000 0.898 221 Q HN 0.268 nan 8.270 nan 0.000 0.430 222 V N 1.223 121.020 119.914 -0.194 0.000 2.343 222 V HA -0.250 3.869 4.120 -0.002 0.000 0.247 222 V C 2.406 178.211 176.094 -0.483 0.000 1.051 222 V CA 1.765 63.811 62.300 -0.424 0.000 1.036 222 V CB -1.073 30.625 31.823 -0.208 0.000 0.654 222 V HN 0.312 nan 8.190 nan 0.000 0.451 223 A N -0.125 122.470 122.820 -0.376 0.000 1.902 223 A HA -0.285 4.034 4.320 -0.002 0.000 0.217 223 A C 2.341 179.491 177.584 -0.724 0.000 1.181 223 A CA 2.280 54.032 52.037 -0.475 0.000 0.623 223 A CB -0.518 18.447 19.000 -0.059 0.000 0.818 223 A HN 0.538 nan 8.150 nan 0.000 0.443 224 K N -0.178 119.717 120.400 -0.842 0.000 2.032 224 K HA -0.135 4.184 4.320 -0.002 0.000 0.209 224 K C 2.173 178.515 176.600 -0.430 0.000 1.048 224 K CA 1.767 57.544 56.287 -0.849 0.000 0.927 224 K CB -0.206 32.038 32.500 -0.425 0.000 0.712 224 K HN 0.431 nan 8.250 nan 0.000 0.441 225 S N 0.442 115.941 115.700 -0.335 0.000 2.383 225 S HA -0.096 4.373 4.470 -0.002 0.000 0.227 225 S C 2.006 176.460 174.600 -0.242 0.000 1.026 225 S CA 1.045 59.108 58.200 -0.228 0.000 0.981 225 S CB -0.189 62.897 63.200 -0.191 0.000 0.818 225 S HN 0.524 nan 8.310 nan 0.000 0.472 226 A N 1.620 124.243 122.820 -0.328 0.000 1.898 226 A HA -0.049 4.270 4.320 -0.002 0.000 0.216 226 A C 2.442 179.884 177.584 -0.236 0.000 1.181 226 A CA 1.653 53.523 52.037 -0.280 0.000 0.620 226 A CB -1.014 17.780 19.000 -0.345 0.000 0.819 226 A HN 0.525 nan 8.150 nan 0.000 0.442 227 V N -2.378 117.372 119.914 -0.273 0.000 2.515 227 V HA -0.147 3.971 4.120 -0.002 0.000 0.250 227 V C 2.011 178.038 176.094 -0.111 0.000 1.058 227 V CA 2.445 64.633 62.300 -0.185 0.000 1.064 227 V CB -0.877 30.888 31.823 -0.097 0.000 0.675 227 V HN 0.371 nan 8.190 nan 0.000 0.461 228 E N 1.318 121.447 120.200 -0.119 0.000 2.106 228 E HA 0.062 4.411 4.350 -0.002 0.000 0.192 228 E C 2.319 178.872 176.600 -0.078 0.000 0.984 228 E CA 1.709 58.067 56.400 -0.071 0.000 0.806 228 E CB -0.774 28.886 29.700 -0.068 0.000 0.750 228 E HN 0.705 nan 8.360 nan 0.000 0.458 229 A N 0.650 123.404 122.820 -0.111 0.000 1.877 229 A HA -0.137 4.181 4.320 -0.002 0.000 0.216 229 A C 2.255 179.771 177.584 -0.114 0.000 1.186 229 A CA 1.326 53.293 52.037 -0.117 0.000 0.620 229 A CB -0.783 18.127 19.000 -0.149 0.000 0.822 229 A HN 0.333 nan 8.150 nan 0.000 0.443 230 L N -0.383 120.767 121.223 -0.121 0.000 2.046 230 L HA -0.199 4.140 4.340 -0.002 0.000 0.208 230 L C 2.541 179.380 176.870 -0.051 0.000 1.077 230 L CA 2.355 57.131 54.840 -0.107 0.000 0.747 230 L CB -0.278 41.664 42.059 -0.195 0.000 0.896 230 L HN 0.495 nan 8.230 nan 0.000 0.432 231 K N -0.312 120.072 120.400 -0.026 0.000 2.147 231 K HA -0.180 4.139 4.320 -0.002 0.000 0.205 231 K C 2.119 178.717 176.600 -0.003 0.000 1.049 231 K CA 1.469 57.773 56.287 0.028 0.000 0.936 231 K CB -0.119 32.409 32.500 0.047 0.000 0.722 231 K HN 0.560 nan 8.250 nan 0.000 0.446 232 S N 0.601 116.275 115.700 -0.043 0.000 2.440 232 S HA -0.164 4.304 4.470 -0.002 0.000 0.238 232 S C 1.818 176.355 174.600 -0.106 0.000 1.010 232 S CA 0.897 59.060 58.200 -0.060 0.000 0.972 232 S CB -0.231 62.928 63.200 -0.069 0.000 0.774 232 S HN 0.306 nan 8.310 nan 0.000 0.501 233 L N -0.246 120.873 121.223 -0.173 0.000 2.071 233 L HA 0.299 4.638 4.340 -0.002 0.000 0.201 233 L C 1.356 177.936 176.870 -0.484 0.000 1.076 233 L CA 1.603 56.203 54.840 -0.400 0.000 0.755 233 L CB -0.420 41.306 42.059 -0.554 0.000 0.915 233 L HN 0.326 nan 8.230 nan 0.000 0.445 234 Y N -0.956 119.361 120.300 0.028 0.000 2.527 234 Y HA 0.496 5.045 4.550 -0.002 0.000 0.247 234 Y C 1.506 177.431 175.900 0.042 0.000 1.138 234 Y CA -0.247 57.872 58.100 0.033 0.000 1.228 234 Y CB 0.246 38.726 38.460 0.033 0.000 1.252 234 Y HN 0.209 nan 8.280 nan 0.000 0.531 235 G N 0.383 109.270 108.800 0.145 0.000 2.143 235 G HA2 -0.285 3.673 3.960 -0.002 0.000 0.249 235 G HA3 -0.285 3.673 3.960 -0.002 0.000 0.249 235 G C 0.218 175.202 174.900 0.140 0.000 0.981 235 G CA 0.339 45.510 45.100 0.118 0.000 0.665 235 G HN 0.233 nan 8.290 nan 0.000 0.528 236 T N 1.858 116.524 114.554 0.186 0.000 2.867 236 T HA 0.433 4.782 4.350 -0.002 0.000 0.297 236 T C 0.658 175.510 174.700 0.254 0.000 0.989 236 T CA 0.840 63.074 62.100 0.222 0.000 1.159 236 T CB 1.076 70.123 68.868 0.298 0.000 0.928 236 T HN 0.314 nan 8.240 nan 0.000 0.538 237 S N 3.066 118.891 115.700 0.208 0.000 2.438 237 S HA 0.441 4.909 4.470 -0.002 0.000 0.293 237 S C -0.814 173.929 174.600 0.238 0.000 1.141 237 S CA -0.607 57.715 58.200 0.204 0.000 1.080 237 S CB 0.209 63.477 63.200 0.113 0.000 0.978 237 S HN 0.523 nan 8.310 nan 0.000 0.479 238 Y N 1.779 122.131 120.300 0.087 0.000 2.468 238 Y HA 0.462 5.011 4.550 -0.002 0.000 0.342 238 Y C 0.540 176.509 175.900 0.115 0.000 1.021 238 Y CA -0.838 57.319 58.100 0.094 0.000 1.079 238 Y CB 1.339 39.858 38.460 0.098 0.000 1.226 238 Y HN 0.463 nan 8.280 nan 0.000 0.460 239 K N 2.338 122.846 120.400 0.180 0.000 2.166 239 K HA 0.543 4.862 4.320 -0.002 0.000 0.245 239 K C -1.625 175.086 176.600 0.185 0.000 0.967 239 K CA -0.876 55.477 56.287 0.111 0.000 0.863 239 K CB 1.934 34.414 32.500 -0.034 0.000 1.107 239 K HN 0.613 nan 8.250 nan 0.000 0.436 240 Y N -2.466 117.838 120.300 0.007 0.000 2.615 240 Y HA 0.784 5.333 4.550 -0.002 0.000 0.341 240 Y C -0.241 175.624 175.900 -0.058 0.000 1.089 240 Y CA -0.976 57.118 58.100 -0.011 0.000 1.049 240 Y CB 1.724 40.210 38.460 0.044 0.000 1.296 240 Y HN 0.740 nan 8.280 nan 0.000 0.470 241 G N 0.266 108.998 108.800 -0.112 0.000 2.343 241 G HA2 0.426 4.385 3.960 -0.002 0.000 0.289 241 G HA3 0.426 4.385 3.960 -0.002 0.000 0.289 241 G C -1.326 172.899 174.900 -1.126 0.000 1.295 241 G CA -0.569 44.259 45.100 -0.454 0.000 0.869 241 G HN 1.334 nan 8.290 nan 0.000 0.522 242 S N -0.774 114.308 115.700 -1.029 0.000 2.585 242 S HA 0.456 4.925 4.470 -0.002 0.000 0.273 242 S C 1.679 176.034 174.600 -0.408 0.000 1.339 242 S CA 0.053 57.778 58.200 -0.791 0.000 1.028 242 S CB 0.935 63.953 63.200 -0.303 0.000 0.906 242 S HN 0.687 nan 8.310 nan 0.000 0.528 243 I N 1.410 121.816 120.570 -0.274 0.000 2.118 243 I HA -0.195 3.974 4.170 -0.002 0.000 0.241 243 I C 2.390 178.424 176.117 -0.138 0.000 1.070 243 I CA 1.698 62.895 61.300 -0.173 0.000 1.327 243 I CB -0.356 37.598 38.000 -0.078 0.000 1.034 243 I HN 0.730 nan 8.210 nan 0.000 0.405 244 I N 0.573 121.094 120.570 -0.082 0.000 2.315 244 I HA -0.298 3.870 4.170 -0.002 0.000 0.248 244 I C 2.651 178.731 176.117 -0.062 0.000 1.117 244 I CA 1.977 63.255 61.300 -0.038 0.000 1.404 244 I CB -0.063 37.927 38.000 -0.016 0.000 1.071 244 I HN 0.408 nan 8.210 nan 0.000 0.419 245 T N -3.571 110.925 114.554 -0.097 0.000 3.023 245 T HA -0.042 4.307 4.350 -0.002 0.000 0.266 245 T C 1.590 176.216 174.700 -0.124 0.000 1.093 245 T CA 1.390 63.433 62.100 -0.094 0.000 1.129 245 T CB -0.421 68.393 68.868 -0.090 0.000 0.899 245 T HN 0.244 nan 8.240 nan 0.000 0.491 246 T N 1.250 115.701 114.554 -0.172 0.000 2.901 246 T HA 0.379 4.728 4.350 -0.002 0.000 0.252 246 T C 1.640 176.217 174.700 -0.205 0.000 1.035 246 T CA 0.607 62.594 62.100 -0.188 0.000 1.142 246 T CB -0.025 68.712 68.868 -0.218 0.000 0.869 246 T HN 0.351 nan 8.240 nan 0.000 0.442 247 I N -0.960 119.449 120.570 -0.268 0.000 4.728 247 I HA 0.304 4.473 4.170 -0.002 0.000 0.233 247 I C -0.284 175.634 176.117 -0.332 0.000 1.004 247 I CA -0.356 60.671 61.300 -0.455 0.000 1.677 247 I CB 0.533 38.065 38.000 -0.780 0.000 1.509 247 I HN 0.206 nan 8.210 nan 0.000 0.463 248 Y N -0.651 119.621 120.300 -0.047 0.000 2.741 248 Y HA 0.370 4.919 4.550 -0.002 0.000 0.339 248 Y C -0.579 175.308 175.900 -0.021 0.000 1.226 248 Y CA -2.068 56.012 58.100 -0.033 0.000 1.072 248 Y CB -0.076 38.368 38.460 -0.027 0.000 1.331 248 Y HN 0.142 nan 8.280 nan 0.000 0.453 249 Q N 1.479 121.434 119.800 0.260 0.000 2.315 249 Q HA 0.546 4.885 4.340 -0.002 0.000 0.289 249 Q C -0.991 175.135 176.000 0.209 0.000 1.044 249 Q CA 0.627 56.527 55.803 0.162 0.000 0.920 249 Q CB 0.447 29.232 28.738 0.078 0.000 1.214 249 Q HN 0.991 nan 8.270 nan 0.000 0.392 250 A N 3.306 126.246 122.820 0.200 0.000 2.429 250 A HA 0.516 4.835 4.320 -0.002 0.000 0.289 250 A C -0.903 176.799 177.584 0.198 0.000 1.043 250 A CA -0.501 51.655 52.037 0.199 0.000 0.722 250 A CB 1.461 20.622 19.000 0.267 0.000 1.243 250 A HN 0.790 nan 8.150 nan 0.000 0.415 251 S N 1.035 116.833 115.700 0.163 0.000 2.681 251 S HA 0.757 5.225 4.470 -0.002 0.000 0.299 251 S C 0.920 175.619 174.600 0.166 0.000 1.113 251 S CA 0.119 58.421 58.200 0.169 0.000 1.013 251 S CB 1.417 64.661 63.200 0.074 0.000 1.076 251 S HN 2.619 nan 8.310 nan 0.000 0.534 252 G N 0.042 108.949 108.800 0.179 0.000 2.179 252 G HA2 -0.062 3.896 3.960 -0.002 0.000 0.257 252 G HA3 -0.062 3.896 3.960 -0.002 0.000 0.257 252 G C 0.463 175.590 174.900 0.380 0.000 1.010 252 G CA -0.108 45.173 45.100 0.302 0.000 0.736 252 G HN 1.351 nan 8.290 nan 0.000 0.513 253 G N -0.251 108.703 108.800 0.258 0.000 2.444 253 G HA2 0.591 4.549 3.960 -0.002 0.000 0.268 253 G HA3 0.591 4.549 3.960 -0.002 0.000 0.268 253 G C 1.229 176.018 174.900 -0.185 0.000 1.203 253 G CA 0.822 45.988 45.100 0.111 0.000 0.835 253 G HN 1.281 nan 8.290 nan 0.000 0.543 254 S N 1.848 117.142 115.700 -0.675 0.000 2.359 254 S HA -0.228 4.241 4.470 -0.002 0.000 0.224 254 S C 2.281 176.520 174.600 -0.602 0.000 1.035 254 S CA 1.564 58.973 58.200 -1.318 0.000 1.018 254 S CB -0.555 62.009 63.200 -1.061 0.000 0.876 254 S HN 0.892 nan 8.310 nan 0.000 0.448 255 I N -0.616 119.823 120.570 -0.219 0.000 2.928 255 I HA 0.056 4.224 4.170 -0.002 0.000 0.266 255 I C 1.192 177.276 176.117 -0.056 0.000 1.234 255 I CA 1.222 62.442 61.300 -0.134 0.000 1.483 255 I CB -0.406 37.620 38.000 0.044 0.000 1.097 255 I HN -0.023 nan 8.210 nan 0.000 0.455 256 D N 0.954 121.397 120.400 0.071 0.000 2.149 256 D HA -0.152 4.486 4.640 -0.002 0.000 0.201 256 D C 1.600 178.069 176.300 0.282 0.000 0.972 256 D CA 1.229 55.414 54.000 0.308 0.000 0.835 256 D CB -0.282 40.835 40.800 0.530 0.000 0.966 256 D HN 0.657 nan 8.370 nan 0.000 0.476 257 W N 1.960 123.245 121.300 -0.025 0.000 2.379 257 W HA -0.194 4.464 4.660 -0.002 0.000 0.307 257 W C 2.544 178.964 176.519 -0.165 0.000 1.200 257 W CA 2.545 59.867 57.345 -0.038 0.000 1.297 257 W CB -0.380 29.098 29.460 0.031 0.000 1.140 257 W HN -0.008 nan 8.180 nan 0.000 0.507 258 S N -0.788 114.668 115.700 -0.407 0.000 2.368 258 S HA -0.336 4.133 4.470 -0.002 0.000 0.225 258 S C 1.893 176.207 174.600 -0.477 0.000 1.030 258 S CA 1.367 59.105 58.200 -0.769 0.000 0.999 258 S CB -1.600 60.884 63.200 -1.194 0.000 0.844 258 S HN 0.467 nan 8.310 nan 0.000 0.459 259 Y N 3.277 123.359 120.300 -0.363 0.000 2.224 259 Y HA -0.035 4.514 4.550 -0.002 0.000 0.289 259 Y C 1.950 177.710 175.900 -0.232 0.000 1.146 259 Y CA 1.717 59.651 58.100 -0.275 0.000 1.182 259 Y CB -0.645 37.640 38.460 -0.292 0.000 0.983 259 Y HN 0.226 nan 8.280 nan 0.000 0.524 260 N N -0.123 118.466 118.700 -0.186 0.000 2.512 260 N HA -0.109 4.629 4.740 -0.002 0.000 0.183 260 N C 1.179 176.468 175.510 -0.369 0.000 1.073 260 N CA 0.729 53.664 53.050 -0.192 0.000 0.911 260 N CB -0.153 38.330 38.487 -0.007 0.000 0.964 260 N HN 0.471 nan 8.380 nan 0.000 0.447 261 Q N -0.697 118.774 119.800 -0.549 0.000 2.403 261 Q HA 0.185 4.523 4.340 -0.002 0.000 0.203 261 Q C 0.832 176.621 176.000 -0.352 0.000 0.932 261 Q CA 0.234 55.716 55.803 -0.535 0.000 0.945 261 Q CB 0.374 28.612 28.738 -0.834 0.000 1.045 261 Q HN 0.415 nan 8.270 nan 0.000 0.511 262 G N 1.102 109.672 108.800 -0.384 0.000 2.159 262 G HA2 -0.225 3.733 3.960 -0.002 0.000 0.227 262 G HA3 -0.225 3.733 3.960 -0.002 0.000 0.227 262 G C 0.180 174.927 174.900 -0.255 0.000 0.986 262 G CA -0.218 44.690 45.100 -0.321 0.000 0.651 262 G HN 0.328 nan 8.290 nan 0.000 0.523 263 I N 1.568 121.993 120.570 -0.242 0.000 2.278 263 I HA 0.189 4.357 4.170 -0.002 0.000 0.296 263 I C 1.629 177.700 176.117 -0.077 0.000 1.121 263 I CA -0.150 61.115 61.300 -0.058 0.000 1.267 263 I CB 1.089 39.113 38.000 0.039 0.000 1.447 263 I HN 0.169 nan 8.210 nan 0.000 0.509 264 K N 5.092 125.416 120.400 -0.127 0.000 2.032 264 K HA -0.174 4.145 4.320 -0.002 0.000 0.209 264 K C 0.205 176.666 176.600 -0.230 0.000 1.048 264 K CA 1.651 57.808 56.287 -0.218 0.000 0.927 264 K CB 0.045 32.281 32.500 -0.440 0.000 0.712 264 K HN 0.449 nan 8.250 nan 0.000 0.441 265 Y N 1.400 121.796 120.300 0.160 0.000 2.667 265 Y HA 0.183 4.732 4.550 -0.002 0.000 0.340 265 Y C -0.507 175.494 175.900 0.168 0.000 1.303 265 Y CA -0.405 57.809 58.100 0.189 0.000 1.769 265 Y CB 0.431 39.108 38.460 0.360 0.000 1.804 265 Y HN -0.132 nan 8.280 nan 0.000 0.451 266 S N 2.869 118.529 115.700 -0.066 0.000 2.438 266 S HA 0.644 5.113 4.470 -0.002 0.000 0.316 266 S C -0.800 173.620 174.600 -0.300 0.000 1.084 266 S CA -0.496 57.723 58.200 0.030 0.000 1.107 266 S CB 0.263 63.476 63.200 0.022 0.000 0.981 266 S HN 0.289 nan 8.310 nan 0.000 0.466 267 F N 0.612 120.759 119.950 0.329 0.000 2.613 267 F HA 0.559 5.085 4.527 -0.002 0.000 0.314 267 F C 0.388 176.376 175.800 0.314 0.000 1.075 267 F CA -0.705 57.444 58.000 0.248 0.000 0.945 267 F CB 2.226 41.341 39.000 0.192 0.000 1.310 267 F HN 0.217 nan 8.300 nan 0.000 0.467 268 T N 2.002 116.805 114.554 0.415 0.000 2.848 268 T HA 0.557 4.906 4.350 -0.002 0.000 0.285 268 T C -1.304 173.605 174.700 0.349 0.000 0.995 268 T CA -0.477 61.870 62.100 0.413 0.000 0.970 268 T CB 0.707 69.716 68.868 0.235 0.000 0.976 268 T HN 0.168 nan 8.240 nan 0.000 0.441 269 F N 2.068 122.228 119.950 0.350 0.000 2.421 269 F HA 0.451 4.977 4.527 -0.002 0.000 0.337 269 F C 0.865 176.876 175.800 0.352 0.000 1.105 269 F CA -0.908 57.302 58.000 0.349 0.000 1.049 269 F CB 1.355 40.555 39.000 0.332 0.000 1.139 269 F HN 0.301 nan 8.300 nan 0.000 0.479 270 E N 4.791 125.278 120.200 0.479 0.000 2.149 270 E HA 0.299 4.647 4.350 -0.002 0.000 0.255 270 E C -0.065 176.735 176.600 0.334 0.000 0.888 270 E CA -0.257 56.341 56.400 0.331 0.000 0.742 270 E CB 1.278 31.053 29.700 0.124 0.000 1.164 270 E HN 0.540 nan 8.360 nan 0.000 0.422 271 L N 1.303 122.761 121.223 0.391 0.000 2.367 271 L HA 0.192 4.531 4.340 -0.002 0.000 0.215 271 L C 1.474 178.486 176.870 0.237 0.000 1.197 271 L CA -0.265 54.804 54.840 0.381 0.000 0.836 271 L CB 0.061 42.313 42.059 0.322 0.000 1.242 271 L HN 0.302 nan 8.230 nan 0.000 0.553 272 R N 0.980 121.623 120.500 0.238 0.000 2.705 272 R HA -0.111 4.228 4.340 -0.002 0.000 0.264 272 R C -0.205 176.166 176.300 0.117 0.000 0.988 272 R CA 0.943 57.138 56.100 0.158 0.000 1.103 272 R CB -0.130 30.263 30.300 0.155 0.000 0.950 272 R HN 0.716 nan 8.270 nan 0.000 0.427 273 D N -0.707 119.734 120.400 0.068 0.000 10.607 273 D HA -0.127 4.512 4.640 -0.002 0.000 0.316 273 D C -0.070 176.255 176.300 0.043 0.000 3.080 273 D CA 1.135 55.144 54.000 0.015 0.000 2.757 273 D CB 0.091 40.862 40.800 -0.047 0.000 1.188 273 D HN 0.718 nan 8.370 nan 0.000 0.920 274 T N 1.397 115.954 114.554 0.005 0.000 3.092 274 T HA 0.544 4.893 4.350 -0.002 0.000 0.258 274 T C 1.326 176.063 174.700 0.061 0.000 1.031 274 T CA 1.154 63.292 62.100 0.063 0.000 0.925 274 T CB 0.712 69.581 68.868 0.002 0.000 1.036 274 T HN 1.174 nan 8.240 nan 0.000 0.544 275 G N 1.525 110.232 108.800 -0.155 0.000 2.672 275 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.197 275 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.197 275 G C 0.889 175.598 174.900 -0.319 0.000 0.995 275 G CA 0.219 45.164 45.100 -0.259 0.000 0.754 275 G HN 0.388 nan 8.290 nan 0.000 0.505 276 R N 0.258 120.575 120.500 -0.305 0.000 2.096 276 R HA 0.002 4.341 4.340 -0.002 0.000 0.240 276 R C 1.789 177.707 176.300 -0.637 0.000 1.139 276 R CA 2.420 58.247 56.100 -0.455 0.000 0.952 276 R CB -0.530 29.483 30.300 -0.478 0.000 0.854 276 R HN 0.510 nan 8.270 nan 0.000 0.436 277 Y N -1.652 118.502 120.300 -0.243 0.000 2.430 277 Y HA 0.383 4.932 4.550 -0.002 0.000 0.254 277 Y C 1.505 177.172 175.900 -0.389 0.000 1.088 277 Y CA 0.269 58.228 58.100 -0.235 0.000 1.267 277 Y CB 0.355 38.724 38.460 -0.151 0.000 1.204 277 Y HN 0.344 nan 8.280 nan 0.000 0.515 278 G N 1.204 109.637 108.800 -0.612 0.000 2.596 278 G HA2 -0.401 3.558 3.960 -0.002 0.000 0.304 278 G HA3 -0.401 3.558 3.960 -0.002 0.000 0.304 278 G C 0.798 175.232 174.900 -0.775 0.000 1.189 278 G CA 0.898 45.178 45.100 -1.367 0.000 0.986 278 G HN 0.196 nan 8.290 nan 0.000 0.548 279 F N 1.036 120.881 119.950 -0.175 0.000 2.456 279 F HA 0.317 4.843 4.527 -0.003 0.000 0.298 279 F C 2.131 177.851 175.800 -0.132 0.000 1.104 279 F CA 0.811 58.793 58.000 -0.031 0.000 1.435 279 F CB -0.079 38.921 39.000 -0.001 0.000 1.078 279 F HN 0.142 nan 8.300 nan 0.000 0.546 280 L N 1.383 122.602 121.223 -0.006 0.000 2.998 280 L HA 0.170 4.509 4.340 -0.002 0.000 0.234 280 L C -0.095 176.750 176.870 -0.041 0.000 1.350 280 L CA -0.568 54.225 54.840 -0.078 0.000 1.202 280 L CB -0.559 41.463 42.059 -0.061 0.000 1.583 280 L HN 0.011 nan 8.230 nan 0.000 0.456 281 L N 2.301 123.528 121.223 0.007 0.000 2.513 281 L HA 0.196 4.535 4.340 -0.002 0.000 0.272 281 L C -1.951 174.939 176.870 0.033 0.000 1.187 281 L CA -0.856 53.999 54.840 0.026 0.000 0.895 281 L CB 0.154 42.291 42.059 0.131 0.000 1.147 281 L HN -0.003 nan 8.230 nan 0.000 0.483 282 P HA 0.025 nan 4.420 nan 0.000 0.266 282 P C -0.042 177.268 177.300 0.016 0.000 1.195 282 P CA 0.311 63.317 63.100 -0.156 0.000 0.768 282 P CB 0.784 32.249 31.700 -0.392 0.000 0.838 283 A N 3.032 125.879 122.820 0.045 0.000 2.024 283 A HA -0.188 4.130 4.320 -0.002 0.000 0.220 283 A C 2.031 179.510 177.584 -0.176 0.000 1.164 283 A CA 2.091 54.017 52.037 -0.185 0.000 0.643 283 A CB -1.521 17.363 19.000 -0.193 0.000 0.806 283 A HN 0.606 nan 8.150 nan 0.000 0.451 284 S N -0.764 114.865 115.700 -0.119 0.000 2.500 284 S HA -0.148 4.321 4.470 -0.002 0.000 0.239 284 S C 1.418 175.948 174.600 -0.115 0.000 0.989 284 S CA 1.224 59.358 58.200 -0.109 0.000 0.951 284 S CB -0.314 62.829 63.200 -0.095 0.000 0.759 284 S HN 0.730 nan 8.310 nan 0.000 0.523 285 Q N -0.189 119.546 119.800 -0.107 0.000 2.282 285 Q HA 0.379 4.718 4.340 -0.002 0.000 0.206 285 Q C 1.411 177.356 176.000 -0.093 0.000 0.878 285 Q CA -0.151 55.595 55.803 -0.094 0.000 0.944 285 Q CB -0.022 28.687 28.738 -0.048 0.000 1.100 285 Q HN 0.578 nan 8.270 nan 0.000 0.509 286 I N 0.663 121.156 120.570 -0.128 0.000 2.090 286 I HA -0.317 3.852 4.170 -0.002 0.000 0.236 286 I C 2.146 178.139 176.117 -0.206 0.000 1.064 286 I CA 1.506 62.717 61.300 -0.148 0.000 1.324 286 I CB -0.186 37.675 38.000 -0.230 0.000 1.044 286 I HN 0.213 nan 8.210 nan 0.000 0.399 287 I N 0.517 120.962 120.570 -0.208 0.000 2.163 287 I HA -0.204 3.965 4.170 -0.002 0.000 0.243 287 I C -0.441 175.469 176.117 -0.346 0.000 1.085 287 I CA 1.679 62.778 61.300 -0.335 0.000 1.347 287 I CB -1.626 36.306 38.000 -0.114 0.000 1.044 287 I HN 0.165 nan 8.210 nan 0.000 0.408 288 P HA -0.114 nan 4.420 nan 0.000 0.216 288 P C 1.655 178.944 177.300 -0.018 0.000 1.153 288 P CA 1.523 64.561 63.100 -0.103 0.000 0.848 288 P CB -0.071 31.410 31.700 -0.365 0.000 0.787 289 T N -0.540 113.965 114.554 -0.081 0.000 2.708 289 T HA -0.148 4.201 4.350 -0.002 0.000 0.266 289 T C 1.893 176.543 174.700 -0.083 0.000 1.037 289 T CA 1.719 63.813 62.100 -0.010 0.000 1.146 289 T CB -0.994 67.883 68.868 0.014 0.000 0.865 289 T HN 0.030 nan 8.240 nan 0.000 0.435 290 A N 1.429 124.068 122.820 -0.302 0.000 1.877 290 A HA -0.194 4.125 4.320 -0.002 0.000 0.216 290 A C 2.295 179.607 177.584 -0.452 0.000 1.186 290 A CA 1.693 53.461 52.037 -0.450 0.000 0.620 290 A CB -0.737 17.729 19.000 -0.891 0.000 0.822 290 A HN 0.564 nan 8.150 nan 0.000 0.443 291 Q N -0.316 119.063 119.800 -0.702 0.000 2.045 291 Q HA -0.265 4.074 4.340 -0.002 0.000 0.206 291 Q C 2.160 178.191 176.000 0.052 0.000 0.991 291 Q CA 1.969 57.584 55.803 -0.313 0.000 0.851 291 Q CB -0.356 28.319 28.738 -0.104 0.000 0.911 291 Q HN 0.968 nan 8.270 nan 0.000 0.418 292 E N -0.020 120.213 120.200 0.055 0.000 2.106 292 E HA -0.141 4.208 4.350 -0.002 0.000 0.192 292 E C 1.791 178.425 176.600 0.056 0.000 0.984 292 E CA 1.584 58.014 56.400 0.051 0.000 0.806 292 E CB -0.323 29.449 29.700 0.120 0.000 0.750 292 E HN 0.132 nan 8.360 nan 0.000 0.458 293 T N 1.016 115.637 114.554 0.111 0.000 2.788 293 T HA -0.198 4.151 4.350 -0.002 0.000 0.268 293 T C 1.217 176.028 174.700 0.185 0.000 1.044 293 T CA 1.254 63.423 62.100 0.116 0.000 1.139 293 T CB -0.584 68.372 68.868 0.146 0.000 0.867 293 T HN 0.453 nan 8.240 nan 0.000 0.454 294 W N 2.010 123.387 121.300 0.129 0.000 2.321 294 W HA -0.171 4.487 4.660 -0.002 0.000 0.306 294 W C 1.513 177.976 176.519 -0.093 0.000 1.217 294 W CA 0.814 58.138 57.345 -0.036 0.000 1.257 294 W CB -0.395 29.149 29.460 0.141 0.000 1.145 294 W HN 0.227 nan 8.180 nan 0.000 0.509 295 L N 0.872 121.917 121.223 -0.297 0.000 2.079 295 L HA -0.166 4.173 4.340 -0.002 0.000 0.210 295 L C 2.816 179.468 176.870 -0.364 0.000 1.081 295 L CA 1.652 56.225 54.840 -0.445 0.000 0.752 295 L CB -1.614 40.311 42.059 -0.224 0.000 0.896 295 L HN 0.127 nan 8.230 nan 0.000 0.433 296 G N -0.480 108.202 108.800 -0.197 0.000 2.402 296 G HA2 -0.160 3.799 3.960 -0.002 0.000 0.216 296 G HA3 -0.160 3.799 3.960 -0.002 0.000 0.216 296 G C 1.602 176.466 174.900 -0.061 0.000 1.162 296 G CA 0.745 45.798 45.100 -0.079 0.000 0.777 296 G HN 0.179 nan 8.290 nan 0.000 0.539 297 V N 0.744 120.566 119.914 -0.154 0.000 2.358 297 V HA -0.112 4.007 4.120 -0.002 0.000 0.246 297 V C 2.668 178.594 176.094 -0.279 0.000 1.047 297 V CA 1.511 63.727 62.300 -0.139 0.000 1.035 297 V CB -0.400 31.340 31.823 -0.139 0.000 0.658 297 V HN 0.342 nan 8.190 nan 0.000 0.452 298 L N 0.253 121.066 121.223 -0.683 0.000 2.042 298 L HA -0.162 4.176 4.340 -0.002 0.000 0.210 298 L C 2.459 179.126 176.870 -0.338 0.000 1.076 298 L CA 2.503 56.900 54.840 -0.738 0.000 0.749 298 L CB -1.178 40.148 42.059 -1.221 0.000 0.893 298 L HN 0.350 nan 8.230 nan 0.000 0.432 299 T N 0.098 114.478 114.554 -0.289 0.000 2.720 299 T HA -0.199 4.150 4.350 -0.002 0.000 0.268 299 T C 1.976 176.632 174.700 -0.074 0.000 1.037 299 T CA 2.133 64.145 62.100 -0.146 0.000 1.144 299 T CB -0.361 68.406 68.868 -0.170 0.000 0.864 299 T HN 0.363 nan 8.240 nan 0.000 0.444 300 I N 0.599 121.090 120.570 -0.132 0.000 2.252 300 I HA -0.151 4.017 4.170 -0.002 0.000 0.245 300 I C 2.519 178.598 176.117 -0.063 0.000 1.102 300 I CA 1.224 62.453 61.300 -0.118 0.000 1.385 300 I CB -0.401 37.566 38.000 -0.055 0.000 1.064 300 I HN 0.261 nan 8.210 nan 0.000 0.414 301 M N 0.158 119.732 119.600 -0.043 0.000 2.108 301 M HA -0.224 4.255 4.480 -0.002 0.000 0.261 301 M C 2.112 178.378 176.300 -0.057 0.000 1.066 301 M CA 1.859 57.144 55.300 -0.026 0.000 1.107 301 M CB -0.597 32.003 32.600 -0.000 0.000 1.356 301 M HN 0.205 nan 8.290 nan 0.000 0.406 302 E N -0.490 119.677 120.200 -0.054 0.000 2.110 302 E HA -0.207 4.142 4.350 -0.002 0.000 0.193 302 E C 1.691 178.220 176.600 -0.119 0.000 0.988 302 E CA 1.241 57.596 56.400 -0.074 0.000 0.804 302 E CB -0.270 29.384 29.700 -0.076 0.000 0.745 302 E HN 0.604 nan 8.360 nan 0.000 0.458 303 H N -0.671 118.279 119.070 -0.201 0.000 2.546 303 H HA 0.023 4.578 4.556 -0.002 0.000 0.277 303 H C 1.747 176.831 175.328 -0.407 0.000 1.004 303 H CA 1.320 57.225 56.048 -0.239 0.000 1.231 303 H CB 0.223 29.849 29.762 -0.227 0.000 1.382 303 H HN 0.024 nan 8.280 nan 0.000 0.580 304 T N -1.213 113.137 114.554 -0.339 0.000 3.009 304 T HA -0.042 4.307 4.350 -0.002 0.000 0.258 304 T C 2.125 176.775 174.700 -0.083 0.000 1.063 304 T CA 0.773 62.659 62.100 -0.356 0.000 1.139 304 T CB -0.170 68.565 68.868 -0.222 0.000 0.890 304 T HN 0.192 nan 8.240 nan 0.000 0.471 305 V N 2.315 122.186 119.914 -0.073 0.000 2.591 305 V HA 0.017 4.135 4.120 -0.002 0.000 0.249 305 V C 1.417 177.491 176.094 -0.033 0.000 1.053 305 V CA 1.353 63.631 62.300 -0.037 0.000 1.068 305 V CB -0.335 31.459 31.823 -0.047 0.000 0.689 305 V HN 0.402 nan 8.190 nan 0.000 0.462 306 N N 0.973 119.637 118.700 -0.060 0.000 2.280 306 N HA 0.134 4.873 4.740 -0.002 0.000 0.192 306 N C -0.076 175.426 175.510 -0.013 0.000 1.109 306 N CA 0.156 53.175 53.050 -0.051 0.000 0.855 306 N CB 0.157 38.585 38.487 -0.099 0.000 0.974 306 N HN 0.566 nan 8.380 nan 0.000 0.482 307 N N 0.000 118.715 118.700 0.025 0.000 1.763 307 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 307 N CA 0.000 53.113 53.050 0.105 0.000 0.885 307 N CB 0.000 38.590 38.487 0.172 0.000 1.341 307 N HN 0.000 nan 8.380 nan 0.000 0.667