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 3fvl_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 0.000 177.625 177.584 0.068 0.000 1.274 1 A CA 0.000 52.071 52.037 0.057 0.000 0.836 1 A CB 0.000 19.057 19.000 0.095 0.000 0.831 2 R N 0.417 120.944 120.500 0.046 0.000 2.299 2 R HA 0.274 4.613 4.340 -0.002 0.000 0.197 2 R C 0.812 177.127 176.300 0.025 0.000 0.971 2 R CA 1.141 57.258 56.100 0.028 0.000 1.030 2 R CB 0.476 30.786 30.300 0.016 0.000 0.932 2 R HN 0.548 nan 8.270 nan 0.000 0.477 3 S N -1.557 114.174 115.700 0.052 0.000 2.556 3 S HA 0.119 4.588 4.470 -0.002 0.000 0.271 3 S C 0.742 175.406 174.600 0.107 0.000 1.135 3 S CA -0.654 57.574 58.200 0.046 0.000 0.858 3 S CB 1.542 64.767 63.200 0.042 0.000 1.114 3 S HN 0.210 nan 8.310 nan 0.000 0.468 4 T N 0.597 115.202 114.554 0.085 0.000 3.072 4 T HA 0.047 4.395 4.350 -0.002 0.000 0.266 4 T C 0.905 175.794 174.700 0.314 0.000 1.127 4 T CA 1.170 63.389 62.100 0.199 0.000 1.107 4 T CB -0.755 68.171 68.868 0.098 0.000 0.910 4 T HN 0.623 nan 8.240 nan 0.000 0.513 5 N N 0.861 119.684 118.700 0.204 0.000 2.412 5 N HA 0.049 4.788 4.740 -0.002 0.000 0.184 5 N C 1.356 176.981 175.510 0.192 0.000 1.101 5 N CA 0.939 54.108 53.050 0.199 0.000 0.881 5 N CB 0.250 38.807 38.487 0.116 0.000 0.969 5 N HN 0.662 nan 8.380 nan 0.000 0.459 6 T N -2.976 111.684 114.554 0.177 0.000 3.004 6 T HA 0.147 4.495 4.350 -0.002 0.000 0.266 6 T C 0.187 174.947 174.700 0.100 0.000 0.986 6 T CA -0.576 61.597 62.100 0.122 0.000 0.902 6 T CB -0.363 68.551 68.868 0.077 0.000 1.118 6 T HN 0.006 nan 8.240 nan 0.000 0.522 7 F N 3.837 123.750 119.950 -0.061 0.000 2.572 7 F HA 0.382 4.908 4.527 -0.003 0.000 0.370 7 F C 0.438 176.016 175.800 -0.369 0.000 1.103 7 F CA -0.780 57.058 58.000 -0.270 0.000 1.286 7 F CB 0.460 39.205 39.000 -0.425 0.000 1.105 7 F HN 0.015 nan 8.300 nan 0.000 0.583 8 N N 5.728 123.991 118.700 -0.729 0.000 2.482 8 N HA -0.002 4.737 4.740 -0.002 0.000 0.242 8 N C -0.020 175.301 175.510 -0.315 0.000 1.100 8 N CA 0.083 52.919 53.050 -0.357 0.000 0.946 8 N CB -0.049 38.299 38.487 -0.232 0.000 1.227 8 N HN 0.618 nan 8.380 nan 0.000 0.508 9 Y N 1.358 121.749 120.300 0.151 0.000 2.583 9 Y HA 0.119 4.668 4.550 -0.002 0.000 0.293 9 Y C 1.850 177.806 175.900 0.093 0.000 1.157 9 Y CA 0.420 58.678 58.100 0.262 0.000 1.315 9 Y CB 0.218 38.902 38.460 0.374 0.000 1.021 9 Y HN 0.648 nan 8.280 nan 0.000 0.536 10 A N -0.978 121.905 122.820 0.106 0.000 2.379 10 A HA 0.242 4.561 4.320 -0.002 0.000 0.236 10 A C 0.802 178.279 177.584 -0.179 0.000 1.272 10 A CA 0.424 52.443 52.037 -0.031 0.000 0.886 10 A CB -0.122 18.874 19.000 -0.006 0.000 0.962 10 A HN 0.168 nan 8.150 nan 0.000 0.504 11 T N -1.676 112.728 114.554 -0.250 0.000 2.896 11 T HA 0.558 4.907 4.350 -0.002 0.000 0.297 11 T C -1.446 172.928 174.700 -0.543 0.000 1.108 11 T CA -0.445 61.419 62.100 -0.394 0.000 1.004 11 T CB 0.611 69.263 68.868 -0.361 0.000 1.159 11 T HN 0.126 nan 8.240 nan 0.000 0.499 12 Y N 2.991 123.149 120.300 -0.237 0.000 2.309 12 Y HA 0.411 4.960 4.550 -0.002 0.000 0.327 12 Y C 1.325 176.951 175.900 -0.456 0.000 1.172 12 Y CA -0.175 57.805 58.100 -0.200 0.000 1.280 12 Y CB 0.571 39.036 38.460 0.008 0.000 1.234 12 Y HN 0.521 nan 8.280 nan 0.000 0.512 13 H N -0.208 118.927 119.070 0.107 0.000 2.737 13 H HA 0.396 4.951 4.556 -0.002 0.000 0.358 13 H C -0.140 175.141 175.328 -0.078 0.000 1.187 13 H CA -0.612 55.446 56.048 0.017 0.000 1.221 13 H CB 1.838 31.635 29.762 0.057 0.000 1.799 13 H HN 0.631 nan 8.280 nan 0.000 0.568 14 T N -1.450 113.027 114.554 -0.127 0.000 2.881 14 T HA 0.153 4.502 4.350 -0.002 0.000 0.278 14 T C 1.400 176.044 174.700 -0.093 0.000 0.982 14 T CA -0.779 60.978 62.100 -0.571 0.000 0.989 14 T CB 1.100 69.673 68.868 -0.493 0.000 1.058 14 T HN 0.320 nan 8.240 nan 0.000 0.529 15 L N 0.673 121.812 121.223 -0.139 0.000 2.012 15 L HA -0.057 4.282 4.340 -0.002 0.000 0.210 15 L C 2.150 178.909 176.870 -0.186 0.000 1.073 15 L CA 2.032 56.837 54.840 -0.059 0.000 0.748 15 L CB -1.001 40.959 42.059 -0.165 0.000 0.891 15 L HN 0.727 nan 8.230 nan 0.000 0.431 16 D N -0.309 120.013 120.400 -0.130 0.000 2.116 16 D HA -0.227 4.412 4.640 -0.002 0.000 0.193 16 D C 2.032 178.381 176.300 0.082 0.000 0.998 16 D CA 1.791 55.781 54.000 -0.017 0.000 0.836 16 D CB -0.087 40.706 40.800 -0.013 0.000 0.951 16 D HN 0.570 nan 8.370 nan 0.000 0.449 17 E N 0.240 120.487 120.200 0.078 0.000 2.077 17 E HA -0.107 4.241 4.350 -0.002 0.000 0.193 17 E C 2.417 179.152 176.600 0.224 0.000 0.989 17 E CA 0.465 56.952 56.400 0.146 0.000 0.800 17 E CB -0.001 29.788 29.700 0.148 0.000 0.746 17 E HN 0.336 nan 8.360 nan 0.000 0.452 18 I N 0.224 120.925 120.570 0.219 0.000 2.286 18 I HA -0.238 3.931 4.170 -0.002 0.000 0.245 18 I C 2.050 178.399 176.117 0.388 0.000 1.104 18 I CA 0.852 62.298 61.300 0.244 0.000 1.397 18 I CB -0.182 37.939 38.000 0.202 0.000 1.072 18 I HN 0.102 nan 8.210 nan 0.000 0.417 19 Y N 1.103 121.488 120.300 0.142 0.000 2.242 19 Y HA -0.226 4.322 4.550 -0.002 0.000 0.291 19 Y C 2.385 178.307 175.900 0.036 0.000 1.137 19 Y CA 0.760 58.928 58.100 0.112 0.000 1.181 19 Y CB -0.819 37.745 38.460 0.174 0.000 0.989 19 Y HN 0.225 nan 8.280 nan 0.000 0.527 20 D N -0.817 119.721 120.400 0.229 0.000 2.144 20 D HA -0.178 4.461 4.640 -0.002 0.000 0.200 20 D C 2.124 178.458 176.300 0.056 0.000 0.978 20 D CA 0.811 54.878 54.000 0.111 0.000 0.833 20 D CB -0.625 40.244 40.800 0.115 0.000 0.961 20 D HN 0.314 nan 8.370 nan 0.000 0.470 21 F N 1.382 121.299 119.950 -0.055 0.000 2.126 21 F HA -0.195 4.330 4.527 -0.002 0.000 0.299 21 F C 2.267 177.952 175.800 -0.192 0.000 1.096 21 F CA 1.320 59.193 58.000 -0.211 0.000 1.255 21 F CB -0.279 38.432 39.000 -0.481 0.000 0.997 21 F HN -0.162 nan 8.300 nan 0.000 0.479 22 M N 0.168 119.659 119.600 -0.182 0.000 2.108 22 M HA -0.241 4.237 4.480 -0.002 0.000 0.261 22 M C 1.753 177.822 176.300 -0.384 0.000 1.066 22 M CA 1.967 57.074 55.300 -0.322 0.000 1.107 22 M CB -0.696 31.763 32.600 -0.234 0.000 1.356 22 M HN 0.101 nan 8.290 nan 0.000 0.406 23 D N 0.537 120.762 120.400 -0.291 0.000 2.144 23 D HA -0.060 4.578 4.640 -0.002 0.000 0.200 23 D C 2.148 178.302 176.300 -0.244 0.000 0.978 23 D CA 1.127 54.979 54.000 -0.247 0.000 0.833 23 D CB -0.282 40.415 40.800 -0.172 0.000 0.961 23 D HN 0.359 nan 8.370 nan 0.000 0.470 24 L N 0.206 121.268 121.223 -0.269 0.000 2.017 24 L HA -0.178 4.160 4.340 -0.002 0.000 0.208 24 L C 2.480 179.172 176.870 -0.297 0.000 1.073 24 L CA 0.579 55.271 54.840 -0.246 0.000 0.745 24 L CB -0.347 41.575 42.059 -0.228 0.000 0.894 24 L HN 0.062 nan 8.230 nan 0.000 0.432 25 L N -0.637 120.303 121.223 -0.472 0.000 2.017 25 L HA -0.166 4.172 4.340 -0.002 0.000 0.208 25 L C 2.380 179.125 176.870 -0.208 0.000 1.073 25 L CA 1.497 56.116 54.840 -0.369 0.000 0.745 25 L CB -0.295 41.403 42.059 -0.603 0.000 0.894 25 L HN -0.084 nan 8.230 nan 0.000 0.432 26 V N -0.211 119.546 119.914 -0.261 0.000 2.343 26 V HA -0.302 3.817 4.120 -0.002 0.000 0.247 26 V C 2.724 178.721 176.094 -0.161 0.000 1.051 26 V CA 1.665 63.840 62.300 -0.208 0.000 1.036 26 V CB -1.248 30.439 31.823 -0.226 0.000 0.654 26 V HN 0.587 nan 8.190 nan 0.000 0.451 27 A N -0.574 122.145 122.820 -0.169 0.000 1.972 27 A HA -0.222 4.096 4.320 -0.002 0.000 0.219 27 A C 2.134 179.617 177.584 -0.169 0.000 1.169 27 A CA 1.805 53.755 52.037 -0.145 0.000 0.635 27 A CB -0.385 18.536 19.000 -0.131 0.000 0.810 27 A HN 0.648 nan 8.150 nan 0.000 0.446 28 E N -1.329 118.742 120.200 -0.215 0.000 2.299 28 E HA -0.019 4.330 4.350 -0.002 0.000 0.193 28 E C -0.104 176.111 176.600 -0.642 0.000 0.998 28 E CA 0.510 56.688 56.400 -0.371 0.000 0.851 28 E CB 0.091 29.576 29.700 -0.358 0.000 0.795 28 E HN 0.682 nan 8.360 nan 0.000 0.492 29 H N -0.412 118.596 119.070 -0.102 0.000 2.616 29 H HA 0.117 4.671 4.556 -0.002 0.000 0.229 29 H C -1.935 173.331 175.328 -0.104 0.000 1.418 29 H CA -1.318 54.682 56.048 -0.080 0.000 1.248 29 H CB 0.794 30.517 29.762 -0.064 0.000 1.822 29 H HN 0.119 nan 8.280 nan 0.000 0.522 30 P HA -0.176 nan 4.420 nan 0.000 0.218 30 P C 1.120 178.391 177.300 -0.049 0.000 1.148 30 P CA 1.163 64.225 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 -1.260 118.528 119.800 -0.020 0.000 2.451 31 Q HA 0.064 4.403 4.340 -0.002 0.000 0.206 31 Q C 1.896 177.871 176.000 -0.042 0.000 0.947 31 Q CA 0.514 56.305 55.803 -0.020 0.000 0.937 31 Q CB -0.321 28.422 28.738 0.009 0.000 1.025 31 Q HN 0.315 nan 8.270 nan 0.000 0.511 32 L N -1.360 119.837 121.223 -0.044 0.000 2.624 32 L HA 0.211 4.549 4.340 -0.002 0.000 0.222 32 L C -0.013 176.742 176.870 -0.191 0.000 1.046 32 L CA 0.421 55.202 54.840 -0.099 0.000 0.872 32 L CB 0.966 43.006 42.059 -0.033 0.000 1.190 32 L HN -0.222 nan 8.230 nan 0.000 0.487 33 V N 0.747 120.524 119.914 -0.228 0.000 2.513 33 V HA 0.742 4.860 4.120 -0.002 0.000 0.299 33 V C -0.364 175.540 176.094 -0.316 0.000 1.035 33 V CA -0.166 61.867 62.300 -0.445 0.000 0.889 33 V CB 1.306 32.802 31.823 -0.545 0.000 0.988 33 V HN 0.362 nan 8.190 nan 0.000 0.440 34 S N 2.592 118.091 115.700 -0.334 0.000 2.569 34 S HA 0.698 5.167 4.470 -0.002 0.000 0.280 34 S C -1.023 173.456 174.600 -0.202 0.000 1.111 34 S CA -0.986 57.089 58.200 -0.208 0.000 0.887 34 S CB 2.193 65.323 63.200 -0.117 0.000 1.095 34 S HN 0.720 nan 8.310 nan 0.000 0.476 35 K N 2.025 122.327 120.400 -0.164 0.000 2.265 35 K HA 0.567 4.886 4.320 -0.002 0.000 0.267 35 K C -1.398 175.185 176.600 -0.029 0.000 0.994 35 K CA -0.687 55.503 56.287 -0.161 0.000 0.860 35 K CB 0.542 32.850 32.500 -0.319 0.000 1.099 35 K HN 0.719 nan 8.250 nan 0.000 0.448 36 L N 3.760 125.024 121.223 0.069 0.000 2.329 36 L HA 0.372 4.711 4.340 -0.002 0.000 0.279 36 L C -0.266 176.733 176.870 0.214 0.000 1.014 36 L CA -0.868 54.067 54.840 0.157 0.000 0.814 36 L CB 1.845 44.033 42.059 0.215 0.000 1.257 36 L HN 0.636 nan 8.230 nan 0.000 0.424 37 Q N 3.432 123.356 119.800 0.206 0.000 2.368 37 Q HA 0.317 4.655 4.340 -0.002 0.000 0.256 37 Q C 0.466 176.512 176.000 0.078 0.000 0.980 37 Q CA -0.397 55.481 55.803 0.125 0.000 0.887 37 Q CB 1.270 30.062 28.738 0.091 0.000 1.221 37 Q HN 0.788 nan 8.270 nan 0.000 0.458 38 I N 0.565 121.153 120.570 0.030 0.000 3.793 38 I HA 0.536 4.705 4.170 -0.002 0.000 0.315 38 I C 0.553 176.703 176.117 0.056 0.000 1.275 38 I CA 0.186 61.523 61.300 0.063 0.000 1.214 38 I CB 0.214 38.200 38.000 -0.023 0.000 1.018 38 I HN 0.607 nan 8.210 nan 0.000 0.439 39 G N 1.073 109.878 108.800 0.008 0.000 2.345 39 G HA2 0.357 4.316 3.960 -0.002 0.000 0.285 39 G HA3 0.357 4.316 3.960 -0.002 0.000 0.285 39 G C -1.531 173.345 174.900 -0.041 0.000 1.297 39 G CA -1.140 43.959 45.100 -0.002 0.000 0.875 39 G HN 0.202 nan 8.290 nan 0.000 0.506 40 R N -0.099 120.385 120.500 -0.027 0.000 2.686 40 R HA 0.681 5.019 4.340 -0.002 0.000 0.283 40 R C 0.596 176.894 176.300 -0.003 0.000 0.978 40 R CA -0.214 55.868 56.100 -0.031 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 0.916 116.629 115.700 0.021 0.000 2.606 41 S HA -0.062 4.406 4.470 -0.002 0.000 0.257 41 S C 1.063 175.704 174.600 0.068 0.000 1.327 41 S CA -0.357 57.885 58.200 0.070 0.000 0.984 41 S CB 0.288 63.552 63.200 0.106 0.000 0.941 41 S HN 0.727 nan 8.310 nan 0.000 0.576 42 Y N 1.070 121.380 120.300 0.017 0.000 2.151 42 Y HA -0.122 4.427 4.550 -0.002 0.000 0.284 42 Y C 1.993 177.900 175.900 0.012 0.000 1.166 42 Y CA 2.198 60.304 58.100 0.009 0.000 1.163 42 Y CB -0.311 38.155 38.460 0.011 0.000 0.974 42 Y HN 0.798 nan 8.280 nan 0.000 0.511 43 E N -0.619 119.630 120.200 0.081 0.000 2.403 43 E HA 0.161 4.509 4.350 -0.002 0.000 0.187 43 E C 1.322 177.909 176.600 -0.021 0.000 1.073 43 E CA 0.427 56.836 56.400 0.016 0.000 0.888 43 E CB -0.222 29.547 29.700 0.116 0.000 1.035 43 E HN 0.687 nan 8.360 nan 0.000 0.471 44 G N 2.217 110.990 108.800 -0.045 0.000 2.179 44 G HA2 -0.339 3.619 3.960 -0.002 0.000 0.260 44 G HA3 -0.339 3.619 3.960 -0.002 0.000 0.260 44 G C 0.301 175.203 174.900 0.003 0.000 0.977 44 G CA -0.109 44.972 45.100 -0.032 0.000 0.641 44 G HN 0.229 nan 8.290 nan 0.000 0.533 45 R N 1.624 122.144 120.500 0.034 0.000 2.543 45 R HA 0.362 4.700 4.340 -0.002 0.000 0.277 45 R C -2.067 174.238 176.300 0.009 0.000 1.074 45 R CA -1.111 55.025 56.100 0.061 0.000 1.076 45 R CB 0.510 30.875 30.300 0.108 0.000 0.993 45 R HN 0.214 nan 8.270 nan 0.000 0.459 46 P HA 0.030 nan 4.420 nan 0.000 0.271 46 P C -0.474 176.577 177.300 -0.416 0.000 1.218 46 P CA 0.332 63.237 63.100 -0.326 0.000 0.780 46 P CB 0.680 32.032 31.700 -0.581 0.000 0.901 47 I N 3.416 123.757 120.570 -0.381 0.000 2.330 47 I HA 0.243 4.411 4.170 -0.002 0.000 0.289 47 I C -0.166 175.774 176.117 -0.294 0.000 1.001 47 I CA -0.776 60.397 61.300 -0.212 0.000 1.193 47 I CB 0.449 38.422 38.000 -0.044 0.000 1.345 47 I HN 0.242 nan 8.210 nan 0.000 0.461 48 Y N 5.321 125.572 120.300 -0.082 0.000 2.360 48 Y HA 0.558 5.107 4.550 -0.002 0.000 0.337 48 Y C 0.056 175.911 175.900 -0.075 0.000 1.039 48 Y CA -1.014 57.004 58.100 -0.137 0.000 1.109 48 Y CB 1.754 40.027 38.460 -0.311 0.000 1.201 48 Y HN 0.148 nan 8.280 nan 0.000 0.458 49 V N 5.142 125.132 119.914 0.126 0.000 2.483 49 V HA 0.351 4.469 4.120 -0.002 0.000 0.297 49 V C -0.410 175.726 176.094 0.069 0.000 1.027 49 V CA -1.006 61.331 62.300 0.062 0.000 0.855 49 V CB 1.708 33.536 31.823 0.009 0.000 0.995 49 V HN 0.584 nan 8.190 nan 0.000 0.424 50 L N 4.992 126.249 121.223 0.056 0.000 2.290 50 L HA 0.488 4.827 4.340 -0.002 0.000 0.284 50 L C 0.278 177.123 176.870 -0.042 0.000 1.078 50 L CA -0.143 54.666 54.840 -0.053 0.000 0.815 50 L CB 0.978 43.014 42.059 -0.038 0.000 1.162 50 L HN 0.570 nan 8.230 nan 0.000 0.435 51 K N 3.902 124.171 120.400 -0.218 0.000 2.240 51 K HA 0.433 4.752 4.320 -0.002 0.000 0.271 51 K C -1.441 174.889 176.600 -0.450 0.000 1.018 51 K CA -0.494 55.603 56.287 -0.316 0.000 0.874 51 K CB 0.783 33.153 32.500 -0.217 0.000 1.098 51 K HN 0.225 nan 8.250 nan 0.000 0.458 52 F N 2.336 122.112 119.950 -0.289 0.000 2.388 52 F HA 0.365 4.891 4.527 -0.002 0.000 0.358 52 F C 0.354 175.971 175.800 -0.305 0.000 1.122 52 F CA -0.396 57.471 58.000 -0.220 0.000 1.056 52 F CB 1.935 40.861 39.000 -0.125 0.000 1.155 52 F HN 0.402 nan 8.300 nan 0.000 0.461 53 S N 0.710 116.314 115.700 -0.159 0.000 2.579 53 S HA 0.558 5.027 4.470 -0.002 0.000 0.272 53 S C 0.090 174.562 174.600 -0.212 0.000 1.141 53 S CA -0.268 57.821 58.200 -0.185 0.000 0.843 53 S CB 1.502 64.619 63.200 -0.139 0.000 1.122 53 S HN 0.685 nan 8.310 nan 0.000 0.468 54 T N -0.077 114.352 114.554 -0.208 0.000 3.182 54 T HA 0.643 4.991 4.350 -0.002 0.000 0.277 54 T C 0.939 175.587 174.700 -0.087 0.000 1.013 54 T CA 0.584 62.576 62.100 -0.180 0.000 0.900 54 T CB -0.272 68.464 68.868 -0.220 0.000 1.098 54 T HN 1.707 nan 8.240 nan 0.000 0.543 55 G N -0.124 108.633 108.800 -0.072 0.000 2.306 55 G HA2 0.444 4.403 3.960 -0.002 0.000 0.262 55 G HA3 0.444 4.403 3.960 -0.002 0.000 0.262 55 G C 0.120 175.004 174.900 -0.027 0.000 1.263 55 G CA -0.129 44.948 45.100 -0.039 0.000 1.088 55 G HN 1.871 nan 8.290 nan 0.000 0.489 56 G N -1.666 107.124 108.800 -0.018 0.000 2.796 56 G HA2 0.351 4.309 3.960 -0.002 0.000 0.571 56 G HA3 0.351 4.309 3.960 -0.002 0.000 0.571 56 G C 0.207 175.101 174.900 -0.010 0.000 1.370 56 G CA 0.906 45.998 45.100 -0.013 0.000 0.856 56 G HN 2.241 nan 8.290 nan 0.000 0.538 57 S N 0.171 115.864 115.700 -0.013 0.000 2.528 57 S HA 0.475 4.944 4.470 -0.002 0.000 0.303 57 S C 0.670 175.247 174.600 -0.038 0.000 1.123 57 S CA 0.597 58.783 58.200 -0.022 0.000 1.138 57 S CB -0.333 62.852 63.200 -0.025 0.000 0.984 57 S HN 1.758 nan 8.310 nan 0.000 0.474 58 N N 2.984 121.659 118.700 -0.041 0.000 2.669 58 N HA -0.175 4.564 4.740 -0.002 0.000 0.266 58 N C -0.124 175.356 175.510 -0.049 0.000 1.024 58 N CA 0.653 53.644 53.050 -0.099 0.000 0.766 58 N CB -0.767 37.559 38.487 -0.269 0.000 0.898 58 N HN 0.697 nan 8.380 nan 0.000 0.548 59 R N 0.407 120.925 120.500 0.030 0.000 2.863 59 R HA 0.155 4.494 4.340 -0.002 0.000 0.273 59 R C -2.001 174.357 176.300 0.096 0.000 1.057 59 R CA -0.929 55.197 56.100 0.044 0.000 1.191 59 R CB -0.003 30.315 30.300 0.031 0.000 1.104 59 R HN 0.175 nan 8.270 nan 0.000 0.519 60 P HA -0.024 nan 4.420 nan 0.000 0.266 60 P C -1.266 176.088 177.300 0.089 0.000 1.195 60 P CA 0.619 63.775 63.100 0.094 0.000 0.768 60 P CB 0.867 32.616 31.700 0.080 0.000 0.838 61 A N 3.422 126.252 122.820 0.017 0.000 2.386 61 A HA 0.788 5.107 4.320 -0.002 0.000 0.308 61 A C -0.904 176.842 177.584 0.270 0.000 1.128 61 A CA -0.726 51.317 52.037 0.011 0.000 0.789 61 A CB 0.977 19.707 19.000 -0.449 0.000 1.325 61 A HN 0.435 nan 8.150 nan 0.000 0.437 62 I N 1.303 122.137 120.570 0.441 0.000 2.418 62 I HA 0.292 4.460 4.170 -0.002 0.000 0.287 62 I C -0.760 175.793 176.117 0.726 0.000 1.008 62 I CA -0.280 61.337 61.300 0.530 0.000 1.104 62 I CB 1.483 39.664 38.000 0.302 0.000 1.264 62 I HN 0.768 nan 8.210 nan 0.000 0.438 63 W N 8.581 130.180 121.300 0.498 0.000 2.469 63 W HA 0.700 5.359 4.660 -0.003 0.000 0.320 63 W C -1.824 174.725 176.519 0.049 0.000 1.086 63 W CA -0.742 56.739 57.345 0.227 0.000 1.211 63 W CB 1.370 30.636 29.460 -0.324 0.000 1.298 63 W HN 0.323 nan 8.180 nan 0.000 0.525 64 I N 5.521 125.660 120.570 -0.719 0.000 2.500 64 I HA 0.089 4.258 4.170 -0.002 0.000 0.286 64 I C -1.115 174.576 176.117 -0.710 0.000 1.063 64 I CA -0.574 60.468 61.300 -0.431 0.000 1.062 64 I CB 1.991 39.983 38.000 -0.013 0.000 1.223 64 I HN 0.342 nan 8.210 nan 0.000 0.435 65 D N 6.848 127.013 120.400 -0.391 0.000 2.350 65 D HA 0.769 5.407 4.640 -0.002 0.000 0.245 65 D C -1.025 175.268 176.300 -0.012 0.000 1.036 65 D CA -0.463 53.450 54.000 -0.146 0.000 0.848 65 D CB 2.064 43.049 40.800 0.309 0.000 1.307 65 D HN 0.180 nan 8.370 nan 0.000 0.469 66 L N 0.920 122.124 121.223 -0.032 0.000 2.350 66 L HA 0.747 5.086 4.340 -0.002 0.000 0.260 66 L C 1.122 177.962 176.870 -0.049 0.000 1.015 66 L CA -0.698 54.112 54.840 -0.049 0.000 0.821 66 L CB 2.037 44.052 42.059 -0.074 0.000 1.370 66 L HN 0.810 nan 8.230 nan 0.000 0.416 67 G N 0.666 109.431 108.800 -0.057 0.000 2.198 67 G HA2 -0.301 3.657 3.960 -0.002 0.000 0.260 67 G HA3 -0.301 3.657 3.960 -0.002 0.000 0.260 67 G C 0.809 175.728 174.900 0.032 0.000 1.025 67 G CA 0.776 45.869 45.100 -0.013 0.000 0.769 67 G HN 0.731 nan 8.290 nan 0.000 0.507 68 I N -0.772 119.775 120.570 -0.039 0.000 2.493 68 I HA 0.030 4.199 4.170 -0.002 0.000 0.254 68 I C 1.080 177.228 176.117 0.051 0.000 1.160 68 I CA 0.802 62.107 61.300 0.009 0.000 1.445 68 I CB 0.119 38.110 38.000 -0.014 0.000 1.086 68 I HN 0.434 nan 8.210 nan 0.000 0.433 69 H N -0.160 118.984 119.070 0.123 0.000 2.661 69 H HA 0.153 4.707 4.556 -0.002 0.000 0.290 69 H C 1.542 176.969 175.328 0.165 0.000 1.082 69 H CA -0.033 56.096 56.048 0.134 0.000 1.234 69 H CB 1.017 30.872 29.762 0.156 0.000 1.387 69 H HN 0.204 nan 8.280 nan 0.000 0.476 70 S N 3.524 119.433 115.700 0.348 0.000 2.389 70 S HA -0.362 4.107 4.470 -0.002 0.000 0.231 70 S C 1.999 176.913 174.600 0.524 0.000 1.052 70 S CA 1.647 60.125 58.200 0.465 0.000 1.053 70 S CB -0.204 63.331 63.200 0.557 0.000 0.886 70 S HN 0.773 nan 8.310 nan 0.000 0.456 71 R N 1.780 122.437 120.500 0.262 0.000 2.285 71 R HA 0.101 4.439 4.340 -0.002 0.000 0.213 71 R C 0.491 176.866 176.300 0.125 0.000 1.068 71 R CA 1.123 57.256 56.100 0.055 0.000 1.004 71 R CB -0.650 29.491 30.300 -0.265 0.000 0.873 71 R HN 0.458 nan 8.270 nan 0.000 0.467 72 E N 1.030 121.406 120.200 0.294 0.000 2.346 72 E HA -0.042 4.307 4.350 -0.002 0.000 0.317 72 E C -0.227 176.656 176.600 0.472 0.000 1.404 72 E CA -0.476 56.173 56.400 0.415 0.000 1.534 72 E CB -0.087 29.863 29.700 0.416 0.000 1.309 72 E HN 0.355 nan 8.360 nan 0.000 0.499 73 W N 0.454 121.848 121.300 0.157 0.000 2.313 73 W HA -0.226 4.432 4.660 -0.002 0.000 0.293 73 W C 1.834 178.500 176.519 0.245 0.000 1.216 73 W CA 0.422 57.842 57.345 0.125 0.000 1.223 73 W CB -0.571 28.733 29.460 -0.259 0.000 1.138 73 W HN 0.428 nan 8.180 nan 0.000 0.535 74 I N 1.035 121.889 120.570 0.475 0.000 2.423 74 I HA -0.275 3.893 4.170 -0.002 0.000 0.254 74 I C 2.524 178.780 176.117 0.231 0.000 1.151 74 I CA 2.372 63.917 61.300 0.408 0.000 1.421 74 I CB -0.837 37.351 38.000 0.314 0.000 1.079 74 I HN 0.047 nan 8.210 nan 0.000 0.431 75 T N -2.343 112.330 114.554 0.198 0.000 2.809 75 T HA -0.157 4.192 4.350 -0.002 0.000 0.260 75 T C 1.830 176.517 174.700 -0.021 0.000 1.039 75 T CA 1.188 63.325 62.100 0.062 0.000 1.141 75 T CB -0.516 68.394 68.868 0.071 0.000 0.869 75 T HN 0.347 nan 8.240 nan 0.000 0.437 76 Q N 1.608 121.406 119.800 -0.003 0.000 2.084 76 Q HA 0.224 4.563 4.340 -0.002 0.000 0.202 76 Q C 2.676 178.650 176.000 -0.043 0.000 0.978 76 Q CA 1.752 57.486 55.803 -0.116 0.000 0.844 76 Q CB -0.785 27.745 28.738 -0.346 0.000 0.898 76 Q HN 0.742 nan 8.270 nan 0.000 0.426 77 A N -0.202 122.671 122.820 0.089 0.000 1.930 77 A HA -0.167 4.151 4.320 -0.002 0.000 0.217 77 A C 2.206 179.800 177.584 0.016 0.000 1.175 77 A CA 1.814 53.922 52.037 0.117 0.000 0.627 77 A CB -0.799 18.316 19.000 0.191 0.000 0.815 77 A HN 0.356 nan 8.150 nan 0.000 0.443 78 T N -0.381 114.119 114.554 -0.091 0.000 2.904 78 T HA 0.011 4.360 4.350 -0.002 0.000 0.267 78 T C 1.929 176.329 174.700 -0.500 0.000 1.059 78 T CA 1.212 63.126 62.100 -0.310 0.000 1.137 78 T CB -0.432 68.171 68.868 -0.441 0.000 0.879 78 T HN 0.576 nan 8.240 nan 0.000 0.467 79 G N 1.070 109.657 108.800 -0.355 0.000 2.418 79 G HA2 -0.162 3.796 3.960 -0.002 0.000 0.217 79 G HA3 -0.162 3.796 3.960 -0.002 0.000 0.217 79 G C 1.674 176.470 174.900 -0.173 0.000 1.158 79 G CA 0.798 45.732 45.100 -0.276 0.000 0.771 79 G HN 0.429 nan 8.290 nan 0.000 0.545 80 V N -0.590 119.219 119.914 -0.175 0.000 2.295 80 V HA -0.147 3.971 4.120 -0.002 0.000 0.246 80 V C 2.255 178.234 176.094 -0.191 0.000 1.049 80 V CA 1.783 63.876 62.300 -0.346 0.000 1.024 80 V CB -0.619 30.900 31.823 -0.505 0.000 0.648 80 V HN 0.607 nan 8.190 nan 0.000 0.447 81 W N -0.004 121.176 121.300 -0.200 0.000 2.338 81 W HA -0.196 4.463 4.660 -0.002 0.000 0.304 81 W C 2.267 178.626 176.519 -0.267 0.000 1.212 81 W CA 1.549 58.767 57.345 -0.211 0.000 1.264 81 W CB -0.327 29.041 29.460 -0.153 0.000 1.142 81 W HN 0.199 nan 8.180 nan 0.000 0.512 82 F N 0.602 120.390 119.950 -0.270 0.000 2.069 82 F HA -0.208 4.317 4.527 -0.002 0.000 0.298 82 F C 2.564 177.496 175.800 -1.447 0.000 1.113 82 F CA 1.570 59.062 58.000 -0.846 0.000 1.214 82 F CB -1.746 36.848 39.000 -0.677 0.000 0.978 82 F HN -0.011 nan 8.300 nan 0.000 0.474 83 A N -0.206 122.236 122.820 -0.629 0.000 1.892 83 A HA -0.301 4.018 4.320 -0.002 0.000 0.218 83 A C 2.247 179.670 177.584 -0.269 0.000 1.188 83 A CA 2.377 54.209 52.037 -0.343 0.000 0.631 83 A CB -0.786 18.360 19.000 0.244 0.000 0.822 83 A HN 0.254 nan 8.150 nan 0.000 0.447 84 K N 0.136 120.395 120.400 -0.235 0.000 2.057 84 K HA -0.158 4.161 4.320 -0.002 0.000 0.207 84 K C 1.977 178.237 176.600 -0.567 0.000 1.049 84 K CA 2.090 58.200 56.287 -0.294 0.000 0.931 84 K CB -0.282 31.974 32.500 -0.406 0.000 0.714 84 K HN 0.304 nan 8.250 nan 0.000 0.440 85 K N -0.189 119.651 120.400 -0.933 0.000 2.063 85 K HA -0.097 4.222 4.320 -0.002 0.000 0.208 85 K C 1.837 178.048 176.600 -0.649 0.000 1.048 85 K CA 1.556 57.233 56.287 -1.016 0.000 0.928 85 K CB -0.501 31.106 32.500 -1.487 0.000 0.713 85 K HN 0.102 nan 8.250 nan 0.000 0.442 86 F N 1.068 120.552 119.950 -0.777 0.000 2.126 86 F HA -0.176 4.349 4.527 -0.002 0.000 0.299 86 F C 2.486 178.215 175.800 -0.118 0.000 1.096 86 F CA 1.762 59.441 58.000 -0.536 0.000 1.255 86 F CB -1.805 36.798 39.000 -0.662 0.000 0.997 86 F HN 0.303 nan 8.300 nan 0.000 0.479 87 T N -2.538 112.016 114.554 -0.001 0.000 2.951 87 T HA -0.101 4.247 4.350 -0.002 0.000 0.268 87 T C 1.594 176.193 174.700 -0.170 0.000 1.073 87 T CA 1.257 63.244 62.100 -0.188 0.000 1.134 87 T CB -0.350 68.117 68.868 -0.668 0.000 0.884 87 T HN 0.356 nan 8.240 nan 0.000 0.479 88 E N 1.081 121.178 120.200 -0.171 0.000 2.086 88 E HA -0.041 4.307 4.350 -0.002 0.000 0.190 88 E C 1.733 178.304 176.600 -0.049 0.000 0.975 88 E CA 1.163 57.489 56.400 -0.124 0.000 0.813 88 E CB -0.041 29.534 29.700 -0.208 0.000 0.768 88 E HN 0.490 nan 8.360 nan 0.000 0.457 89 D N -0.297 120.076 120.400 -0.045 0.000 2.249 89 D HA -0.073 4.565 4.640 -0.002 0.000 0.205 89 D C 0.052 176.503 176.300 0.251 0.000 0.962 89 D CA 0.316 54.355 54.000 0.064 0.000 0.860 89 D CB -0.036 40.748 40.800 -0.026 0.000 0.955 89 D HN 0.055 nan 8.370 nan 0.000 0.505 90 Y N 0.620 121.084 120.300 0.274 0.000 2.620 90 Y HA 0.286 4.835 4.550 -0.002 0.000 0.330 90 Y C 1.582 177.530 175.900 0.081 0.000 1.186 90 Y CA 0.928 59.145 58.100 0.196 0.000 1.467 90 Y CB 0.398 38.921 38.460 0.105 0.000 1.262 90 Y HN 0.186 nan 8.280 nan 0.000 0.550 91 G N 4.107 112.376 108.800 -0.886 0.000 2.299 91 G HA2 -0.288 3.670 3.960 -0.002 0.000 0.237 91 G HA3 -0.288 3.670 3.960 -0.002 0.000 0.237 91 G C 0.959 175.706 174.900 -0.255 0.000 1.027 91 G CA 0.563 45.281 45.100 -0.638 0.000 0.619 91 G HN 0.542 nan 8.290 nan 0.000 0.513 92 Q N 0.316 120.036 119.800 -0.133 0.000 2.274 92 Q HA 0.186 4.524 4.340 -0.002 0.000 0.198 92 Q C 0.693 176.683 176.000 -0.018 0.000 0.955 92 Q CA 0.963 56.733 55.803 -0.053 0.000 0.859 92 Q CB -0.138 28.589 28.738 -0.019 0.000 0.956 92 Q HN 0.589 nan 8.270 nan 0.000 0.516 93 D N 1.776 122.197 120.400 0.036 0.000 2.317 93 D HA 0.096 4.734 4.640 -0.002 0.000 0.252 93 D C -1.807 174.527 176.300 0.056 0.000 1.174 93 D CA -1.861 52.183 54.000 0.073 0.000 0.866 93 D CB 1.729 42.622 40.800 0.156 0.000 1.127 93 D HN -0.186 nan 8.370 nan 0.000 0.467 94 P HA -0.191 nan 4.420 nan 0.000 0.214 94 P C 1.289 178.601 177.300 0.019 0.000 1.163 94 P CA 0.931 64.032 63.100 0.001 0.000 0.889 94 P CB 0.145 31.841 31.700 -0.006 0.000 0.790 95 S N -1.900 113.826 115.700 0.044 0.000 2.348 95 S HA -0.184 4.284 4.470 -0.002 0.000 0.221 95 S C 1.832 176.494 174.600 0.103 0.000 1.033 95 S CA 1.037 59.265 58.200 0.047 0.000 1.010 95 S CB -1.136 62.082 63.200 0.030 0.000 0.891 95 S HN -0.025 nan 8.310 nan 0.000 0.442 96 F N 2.298 122.262 119.950 0.024 0.000 2.171 96 F HA -0.041 4.485 4.527 -0.002 0.000 0.300 96 F C 2.421 178.275 175.800 0.089 0.000 1.090 96 F CA 1.944 59.983 58.000 0.065 0.000 1.293 96 F CB -1.095 37.997 39.000 0.152 0.000 1.013 96 F HN 0.198 nan 8.300 nan 0.000 0.486 97 T N 0.414 114.987 114.554 0.033 0.000 2.746 97 T HA -0.175 4.173 4.350 -0.002 0.000 0.267 97 T C 2.252 176.943 174.700 -0.015 0.000 1.039 97 T CA 1.444 63.525 62.100 -0.032 0.000 1.142 97 T CB -0.822 67.945 68.868 -0.169 0.000 0.866 97 T HN 0.341 nan 8.240 nan 0.000 0.444 98 A N 1.029 123.826 122.820 -0.038 0.000 1.933 98 A HA -0.029 4.290 4.320 -0.002 0.000 0.218 98 A C 2.272 179.812 177.584 -0.073 0.000 1.175 98 A CA 1.207 53.220 52.037 -0.040 0.000 0.628 98 A CB -0.758 18.221 19.000 -0.034 0.000 0.814 98 A HN 0.540 nan 8.150 nan 0.000 0.444 99 I N -1.201 119.294 120.570 -0.124 0.000 2.179 99 I HA -0.203 3.965 4.170 -0.002 0.000 0.242 99 I C 2.163 178.141 176.117 -0.231 0.000 1.088 99 I CA 0.941 62.143 61.300 -0.165 0.000 1.357 99 I CB -0.215 37.681 38.000 -0.173 0.000 1.051 99 I HN 0.254 nan 8.210 nan 0.000 0.409 100 L N 0.264 121.266 121.223 -0.369 0.000 2.478 100 L HA -0.095 4.244 4.340 -0.002 0.000 0.223 100 L C 1.580 178.323 176.870 -0.213 0.000 1.140 100 L CA 1.600 56.206 54.840 -0.390 0.000 0.842 100 L CB -0.755 40.903 42.059 -0.669 0.000 0.953 100 L HN 0.169 nan 8.230 nan 0.000 0.452 101 D N -1.861 118.491 120.400 -0.080 0.000 2.323 101 D HA 0.032 4.671 4.640 -0.002 0.000 0.209 101 D C 1.599 177.875 176.300 -0.040 0.000 0.973 101 D CA 0.715 54.703 54.000 -0.020 0.000 0.874 101 D CB 0.566 41.383 40.800 0.029 0.000 0.930 101 D HN 0.242 nan 8.370 nan 0.000 0.521 102 S N -0.984 114.683 115.700 -0.055 0.000 2.632 102 S HA 0.279 4.747 4.470 -0.002 0.000 0.237 102 S C 0.601 175.182 174.600 -0.031 0.000 1.037 102 S CA -0.216 57.962 58.200 -0.035 0.000 1.009 102 S CB 1.421 64.606 63.200 -0.025 0.000 0.974 102 S HN 0.059 nan 8.310 nan 0.000 0.544 103 M N 1.151 120.716 119.600 -0.059 0.000 2.575 103 M HA 0.473 4.952 4.480 -0.002 0.000 0.284 103 M C -1.858 174.402 176.300 -0.067 0.000 1.253 103 M CA -0.729 54.551 55.300 -0.033 0.000 0.861 103 M CB 1.994 34.584 32.600 -0.017 0.000 1.733 103 M HN -0.161 nan 8.290 nan 0.000 0.462 104 D N 1.539 121.936 120.400 -0.006 0.000 2.228 104 D HA 0.686 5.325 4.640 -0.002 0.000 0.247 104 D C -1.010 175.279 176.300 -0.018 0.000 0.995 104 D CA -0.153 53.810 54.000 -0.061 0.000 0.903 104 D CB 2.006 42.788 40.800 -0.029 0.000 1.205 104 D HN 0.403 nan 8.370 nan 0.000 0.459 105 I N 1.207 121.710 120.570 -0.112 0.000 2.436 105 I HA 0.314 4.483 4.170 -0.002 0.000 0.289 105 I C -0.868 175.255 176.117 0.011 0.000 1.010 105 I CA -0.760 60.561 61.300 0.035 0.000 1.098 105 I CB 1.263 39.199 38.000 -0.108 0.000 1.266 105 I HN 0.068 nan 8.210 nan 0.000 0.434 106 F N 6.732 126.883 119.950 0.335 0.000 2.402 106 F HA 0.467 4.993 4.527 -0.002 0.000 0.355 106 F C -0.351 175.442 175.800 -0.011 0.000 1.123 106 F CA -0.655 57.522 58.000 0.295 0.000 1.021 106 F CB 1.549 40.884 39.000 0.558 0.000 1.160 106 F HN 0.220 nan 8.300 nan 0.000 0.451 107 L N 4.041 125.368 121.223 0.172 0.000 2.298 107 L HA 0.450 4.789 4.340 -0.002 0.000 0.284 107 L C -0.435 176.380 176.870 -0.091 0.000 1.013 107 L CA -0.261 54.593 54.840 0.024 0.000 0.824 107 L CB 1.351 43.574 42.059 0.275 0.000 1.221 107 L HN 0.627 nan 8.230 nan 0.000 0.418 108 E N 4.793 124.811 120.200 -0.303 0.000 2.063 108 E HA 0.237 4.585 4.350 -0.002 0.000 0.265 108 E C 0.544 177.101 176.600 -0.072 0.000 0.919 108 E CA -0.206 56.096 56.400 -0.162 0.000 0.756 108 E CB 0.706 30.295 29.700 -0.185 0.000 1.120 108 E HN 0.805 nan 8.360 nan 0.000 0.414 109 I N 3.027 123.593 120.570 -0.006 0.000 2.252 109 I HA -0.125 4.044 4.170 -0.002 0.000 0.245 109 I C 0.435 176.521 176.117 -0.052 0.000 1.102 109 I CA 0.693 61.980 61.300 -0.023 0.000 1.385 109 I CB 0.318 38.325 38.000 0.012 0.000 1.064 109 I HN 0.320 nan 8.210 nan 0.000 0.414 110 V N 0.927 120.849 119.914 0.013 0.000 2.315 110 V HA 0.117 4.236 4.120 -0.002 0.000 0.265 110 V C 0.872 177.013 176.094 0.079 0.000 1.019 110 V CA -0.175 62.111 62.300 -0.024 0.000 0.824 110 V CB 0.567 32.382 31.823 -0.014 0.000 1.072 110 V HN 0.176 nan 8.190 nan 0.000 0.448 111 T N 0.940 115.540 114.554 0.078 0.000 2.962 111 T HA -0.121 4.228 4.350 -0.002 0.000 0.270 111 T C 0.999 175.788 174.700 0.149 0.000 1.088 111 T CA 1.520 63.705 62.100 0.141 0.000 1.127 111 T CB -0.168 68.808 68.868 0.179 0.000 0.883 111 T HN 0.668 nan 8.240 nan 0.000 0.493 112 N N 1.031 119.820 118.700 0.148 0.000 2.844 112 N HA 0.141 4.880 4.740 -0.002 0.000 0.268 112 N C -2.097 173.554 175.510 0.235 0.000 1.574 112 N CA -1.887 51.278 53.050 0.191 0.000 0.838 112 N CB 1.404 40.022 38.487 0.219 0.000 1.177 112 N HN 0.020 nan 8.380 nan 0.000 0.495 113 P HA -0.102 nan 4.420 nan 0.000 0.218 113 P C 0.271 177.728 177.300 0.262 0.000 1.149 113 P CA 1.136 64.380 63.100 0.241 0.000 0.817 113 P CB 0.484 32.310 31.700 0.211 0.000 0.785 114 D N 0.181 120.718 120.400 0.228 0.000 2.117 114 D HA -0.075 4.564 4.640 -0.002 0.000 0.198 114 D C 2.404 178.861 176.300 0.260 0.000 0.982 114 D CA 1.646 55.769 54.000 0.205 0.000 0.828 114 D CB -1.158 39.744 40.800 0.171 0.000 0.967 114 D HN 0.198 nan 8.370 nan 0.000 0.464 115 G N 0.017 109.020 108.800 0.339 0.000 2.408 115 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.217 115 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.217 115 G C 1.452 176.684 174.900 0.554 0.000 1.150 115 G CA 0.152 45.548 45.100 0.494 0.000 0.776 115 G HN 0.178 nan 8.290 nan 0.000 0.542 116 F N 2.489 122.631 119.950 0.319 0.000 2.134 116 F HA 0.063 4.588 4.527 -0.003 0.000 0.299 116 F C 2.777 178.782 175.800 0.342 0.000 1.097 116 F CA 1.015 59.206 58.000 0.319 0.000 1.264 116 F CB -0.451 38.667 39.000 0.197 0.000 1.001 116 F HN 0.224 nan 8.300 nan 0.000 0.479 117 A N -0.513 122.456 122.820 0.248 0.000 1.933 117 A HA -0.231 4.087 4.320 -0.002 0.000 0.218 117 A C 2.167 179.840 177.584 0.148 0.000 1.175 117 A CA 1.559 53.656 52.037 0.101 0.000 0.628 117 A CB -1.587 17.474 19.000 0.102 0.000 0.814 117 A HN 0.454 nan 8.150 nan 0.000 0.444 118 F N 1.794 121.770 119.950 0.043 0.000 2.234 118 F HA -0.146 4.379 4.527 -0.003 0.000 0.299 118 F C 2.693 178.511 175.800 0.030 0.000 1.087 118 F CA 2.104 60.082 58.000 -0.037 0.000 1.340 118 F CB -0.352 38.522 39.000 -0.210 0.000 1.031 118 F HN 0.359 nan 8.300 nan 0.000 0.500 119 T N -3.685 111.009 114.554 0.234 0.000 2.995 119 T HA -0.158 4.191 4.350 -0.002 0.000 0.269 119 T C 1.861 176.581 174.700 0.033 0.000 1.091 119 T CA 1.432 63.629 62.100 0.162 0.000 1.128 119 T CB -0.593 68.513 68.868 0.397 0.000 0.891 119 T HN 0.398 nan 8.240 nan 0.000 0.492 120 H N 0.887 119.969 119.070 0.020 0.000 2.520 120 H HA 0.193 4.748 4.556 -0.002 0.000 0.279 120 H C 2.648 177.925 175.328 -0.085 0.000 0.990 120 H CA 1.475 57.515 56.048 -0.013 0.000 1.288 120 H CB 0.398 30.051 29.762 -0.182 0.000 1.446 120 H HN 0.634 nan 8.280 nan 0.000 0.538 121 S N -0.663 115.005 115.700 -0.054 0.000 2.499 121 S HA 0.052 4.520 4.470 -0.002 0.000 0.225 121 S C 1.590 176.023 174.600 -0.277 0.000 1.050 121 S CA 0.006 58.124 58.200 -0.137 0.000 0.928 121 S CB 0.636 63.766 63.200 -0.117 0.000 0.803 121 S HN 0.159 nan 8.310 nan 0.000 0.506 122 Q N 0.460 119.942 119.800 -0.530 0.000 2.527 122 Q HA 0.375 4.714 4.340 -0.002 0.000 0.252 122 Q C -0.430 175.258 176.000 -0.521 0.000 0.827 122 Q CA 0.362 55.768 55.803 -0.660 0.000 0.979 122 Q CB 0.137 28.127 28.738 -1.247 0.000 1.248 122 Q HN 0.516 nan 8.270 nan 0.000 0.578 123 N N 0.731 119.102 118.700 -0.549 0.000 2.581 123 N HA 0.138 4.876 4.740 -0.002 0.000 0.279 123 N C 0.116 175.596 175.510 -0.049 0.000 1.124 123 N CA 0.031 52.979 53.050 -0.170 0.000 0.833 123 N CB 1.533 40.065 38.487 0.075 0.000 1.338 123 N HN -0.131 nan 8.380 nan 0.000 0.533 124 R N 3.225 123.648 120.500 -0.128 0.000 2.159 124 R HA 0.103 4.442 4.340 -0.002 0.000 0.237 124 R C 0.640 176.815 176.300 -0.209 0.000 1.131 124 R CA 1.601 57.553 56.100 -0.248 0.000 0.982 124 R CB -0.204 29.874 30.300 -0.370 0.000 0.868 124 R HN 0.679 nan 8.270 nan 0.000 0.453 125 L N 0.077 121.256 121.223 -0.073 0.000 2.741 125 L HA 0.199 4.538 4.340 -0.002 0.000 0.237 125 L C 0.257 177.137 176.870 0.016 0.000 1.178 125 L CA -0.723 54.068 54.840 -0.081 0.000 0.973 125 L CB -0.145 41.877 42.059 -0.062 0.000 1.255 125 L HN 0.229 nan 8.230 nan 0.000 0.498 126 W N 2.741 124.045 121.300 0.006 0.000 2.190 126 W HA 0.081 4.739 4.660 -0.002 0.000 0.330 126 W C 0.896 177.444 176.519 0.048 0.000 1.299 126 W CA 0.050 57.454 57.345 0.098 0.000 1.215 126 W CB 0.866 30.534 29.460 0.348 0.000 1.147 126 W HN 0.305 nan 8.180 nan 0.000 0.563 127 R N 2.329 122.466 120.500 -0.605 0.000 2.492 127 R HA 0.211 4.549 4.340 -0.002 0.000 0.219 127 R C 0.168 176.321 176.300 -0.246 0.000 0.886 127 R CA -0.265 55.640 56.100 -0.325 0.000 1.003 127 R CB 0.238 30.294 30.300 -0.406 0.000 1.345 127 R HN 0.212 nan 8.270 nan 0.000 0.631 128 K N 1.731 121.733 120.400 -0.663 0.000 2.318 128 K HA 0.152 4.470 4.320 -0.002 0.000 0.243 128 K C 0.369 177.110 176.600 0.234 0.000 1.047 128 K CA 0.229 56.398 56.287 -0.197 0.000 0.937 128 K CB 0.632 32.949 32.500 -0.305 0.000 1.225 128 K HN 0.134 nan 8.250 nan 0.000 0.506 129 T N -1.100 113.595 114.554 0.235 0.000 2.801 129 T HA 0.206 4.555 4.350 -0.002 0.000 0.324 129 T C 0.766 175.634 174.700 0.281 0.000 1.088 129 T CA -0.471 61.777 62.100 0.247 0.000 0.975 129 T CB 0.449 69.386 68.868 0.115 0.000 1.316 129 T HN 0.339 nan 8.240 nan 0.000 0.533 130 R N 0.476 121.024 120.500 0.081 0.000 2.629 130 R HA 0.276 4.615 4.340 -0.002 0.000 0.386 130 R C 0.456 176.562 176.300 -0.322 0.000 1.071 130 R CA -0.256 55.790 56.100 -0.090 0.000 1.104 130 R CB -0.188 30.043 30.300 -0.116 0.000 1.370 130 R HN 0.844 nan 8.270 nan 0.000 0.574 131 S N -0.415 114.998 115.700 -0.479 0.000 2.576 131 S HA 0.315 4.784 4.470 -0.002 0.000 0.276 131 S C 0.562 174.762 174.600 -0.667 0.000 1.339 131 S CA -0.544 56.965 58.200 -1.153 0.000 1.039 131 S CB 1.738 64.537 63.200 -0.668 0.000 0.902 131 S HN -0.067 nan 8.310 nan 0.000 0.516 132 V N 2.922 122.425 119.914 -0.685 0.000 2.370 132 V HA 0.317 4.436 4.120 -0.002 0.000 0.279 132 V C 1.394 177.433 176.094 -0.092 0.000 1.029 132 V CA -0.254 61.923 62.300 -0.206 0.000 0.870 132 V CB 0.770 32.574 31.823 -0.031 0.000 0.984 132 V HN 1.139 nan 8.190 nan 0.000 0.451 133 T N 0.167 114.697 114.554 -0.041 0.000 3.252 133 T HA 0.051 4.400 4.350 -0.002 0.000 0.250 133 T C 1.348 176.065 174.700 0.028 0.000 1.123 133 T CA 0.555 62.663 62.100 0.013 0.000 1.006 133 T CB 0.062 68.955 68.868 0.042 0.000 0.992 133 T HN 1.087 nan 8.240 nan 0.000 0.547 134 S N 0.639 116.355 115.700 0.026 0.000 1.552 134 S HA -0.268 4.201 4.470 -0.002 0.000 0.237 134 S C 0.774 175.386 174.600 0.020 0.000 0.756 134 S CA 1.705 59.925 58.200 0.033 0.000 1.349 134 S CB -1.783 61.446 63.200 0.048 0.000 1.675 134 S HN 0.659 nan 8.310 nan 0.000 0.517 135 S N 1.408 117.117 115.700 0.015 0.000 2.460 135 S HA 0.684 5.153 4.470 -0.002 0.000 0.211 135 S C -0.673 173.915 174.600 -0.021 0.000 1.312 135 S CA 0.502 58.704 58.200 0.003 0.000 1.256 135 S CB 0.701 63.908 63.200 0.012 0.000 1.086 135 S HN 0.814 nan 8.310 nan 0.000 0.507 136 S N 0.682 116.366 115.700 -0.027 0.000 2.579 136 S HA 0.331 4.799 4.470 -0.002 0.000 0.290 136 S C -0.064 174.513 174.600 -0.038 0.000 1.123 136 S CA -0.620 57.550 58.200 -0.050 0.000 0.894 136 S CB 0.494 63.638 63.200 -0.094 0.000 1.095 136 S HN 0.374 nan 8.310 nan 0.000 0.450 137 L N 2.227 123.429 121.223 -0.035 0.000 2.599 137 L HA 0.236 4.575 4.340 -0.002 0.000 0.230 137 L C 0.363 177.221 176.870 -0.019 0.000 1.141 137 L CA 0.282 55.109 54.840 -0.021 0.000 0.877 137 L CB -0.109 41.941 42.059 -0.015 0.000 1.009 137 L HN 0.547 nan 8.230 nan 0.000 0.447 138 c N -0.935 117.644 118.600 -0.034 0.000 2.349 138 c HA 0.649 5.218 4.570 -0.002 0.000 0.361 138 c C 0.400 174.487 174.090 -0.004 0.000 1.189 138 c CA -0.765 55.557 56.329 -0.013 0.000 2.155 138 c CB 2.050 44.531 42.510 -0.048 0.000 2.336 138 c HN -0.065 nan 8.230 nan 0.000 0.540 139 V N 0.998 120.955 119.914 0.072 0.000 2.914 139 V HA 0.918 5.037 4.120 -0.002 0.000 0.314 139 V C 0.354 176.586 176.094 0.230 0.000 1.084 139 V CA 0.525 62.865 62.300 0.067 0.000 0.963 139 V CB 1.262 33.044 31.823 -0.069 0.000 1.025 139 V HN 1.499 nan 8.190 nan 0.000 0.432 140 G N 2.061 110.942 108.800 0.136 0.000 2.787 140 G HA2 0.073 4.032 3.960 -0.002 0.000 0.685 140 G HA3 0.073 4.032 3.960 -0.002 0.000 0.685 140 G C -1.110 173.899 174.900 0.181 0.000 1.437 140 G CA -0.253 44.961 45.100 0.189 0.000 0.872 140 G HN 1.085 nan 8.290 nan 0.000 0.566 141 V N 1.039 121.023 119.914 0.116 0.000 2.914 141 V HA 0.559 4.678 4.120 -0.002 0.000 0.314 141 V C -0.205 175.921 176.094 0.053 0.000 1.084 141 V CA -0.514 61.832 62.300 0.076 0.000 0.963 141 V CB 2.010 33.798 31.823 -0.058 0.000 1.025 141 V HN 0.964 nan 8.190 nan 0.000 0.432 142 D N 2.487 122.919 120.400 0.054 0.000 2.359 142 D HA 0.271 4.910 4.640 -0.002 0.000 0.250 142 D C 1.059 177.472 176.300 0.188 0.000 1.264 142 D CA 0.358 54.441 54.000 0.138 0.000 0.911 142 D CB 1.603 42.484 40.800 0.136 0.000 1.056 142 D HN 0.666 nan 8.370 nan 0.000 0.499 143 A N 4.488 127.427 122.820 0.197 0.000 2.032 143 A HA -0.249 4.070 4.320 -0.002 0.000 0.221 143 A C 1.799 179.580 177.584 0.329 0.000 1.165 143 A CA 1.135 53.272 52.037 0.166 0.000 0.645 143 A CB -0.282 18.806 19.000 0.146 0.000 0.807 143 A HN 0.553 nan 8.150 nan 0.000 0.453 144 N N -0.852 118.078 118.700 0.384 0.000 2.322 144 N HA 0.107 4.845 4.740 -0.002 0.000 0.216 144 N C 0.835 176.608 175.510 0.439 0.000 1.144 144 N CA 0.148 53.482 53.050 0.474 0.000 0.830 144 N CB -0.120 38.538 38.487 0.285 0.000 1.034 144 N HN 0.443 nan 8.380 nan 0.000 0.484 145 R N -1.290 119.447 120.500 0.396 0.000 2.538 145 R HA 0.232 4.570 4.340 -0.002 0.000 0.372 145 R C 0.622 177.118 176.300 0.327 0.000 0.950 145 R CA -0.064 56.220 56.100 0.307 0.000 1.168 145 R CB 0.177 30.601 30.300 0.207 0.000 1.542 145 R HN 0.163 nan 8.270 nan 0.000 0.536 146 N N -0.054 118.846 118.700 0.332 0.000 2.236 146 N HA 0.012 4.751 4.740 -0.002 0.000 0.196 146 N C -0.484 175.075 175.510 0.082 0.000 1.114 146 N CA -0.072 53.106 53.050 0.214 0.000 0.859 146 N CB 0.437 38.895 38.487 -0.047 0.000 0.982 146 N HN 0.013 nan 8.380 nan 0.000 0.493 147 W N 1.382 122.734 121.300 0.086 0.000 2.161 147 W HA 0.133 4.791 4.660 -0.003 0.000 0.344 147 W C 0.665 177.217 176.519 0.055 0.000 1.262 147 W CA -0.425 56.897 57.345 -0.039 0.000 1.270 147 W CB 0.210 29.654 29.460 -0.028 0.000 1.126 147 W HN -0.001 nan 8.180 nan 0.000 0.598 148 D N 1.621 122.143 120.400 0.203 0.000 2.608 148 D HA 0.372 5.010 4.640 -0.002 0.000 0.224 148 D C -0.798 175.687 176.300 0.308 0.000 1.123 148 D CA 0.133 54.260 54.000 0.211 0.000 1.030 148 D CB -0.597 40.294 40.800 0.153 0.000 1.093 148 D HN 0.359 nan 8.370 nan 0.000 0.497 149 A N 1.430 124.367 122.820 0.194 0.000 2.768 149 A HA 0.583 4.902 4.320 -0.002 0.000 0.298 149 A C 0.894 178.202 177.584 -0.460 0.000 1.159 149 A CA -0.321 51.677 52.037 -0.066 0.000 0.783 149 A CB 0.405 19.521 19.000 0.193 0.000 1.333 149 A HN 0.571 nan 8.150 nan 0.000 0.412 150 G N 0.824 109.201 108.800 -0.705 0.000 2.198 150 G HA2 -0.216 3.742 3.960 -0.002 0.000 0.260 150 G HA3 -0.216 3.742 3.960 -0.002 0.000 0.260 150 G C 0.123 174.916 174.900 -0.177 0.000 1.025 150 G CA 0.380 45.107 45.100 -0.622 0.000 0.769 150 G HN 1.753 nan 8.290 nan 0.000 0.507 151 F N 0.822 120.666 119.950 -0.176 0.000 2.629 151 F HA 0.369 4.895 4.527 -0.001 0.000 0.377 151 F C 1.595 177.291 175.800 -0.174 0.000 1.101 151 F CA 1.614 59.537 58.000 -0.129 0.000 1.301 151 F CB 0.511 39.447 39.000 -0.107 0.000 1.062 151 F HN 1.140 nan 8.300 nan 0.000 0.583 152 G N 3.766 111.783 108.800 -1.305 0.000 2.184 152 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.264 152 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.264 152 G C 0.499 175.193 174.900 -0.344 0.000 0.975 152 G CA 0.365 44.864 45.100 -1.001 0.000 0.642 152 G HN 0.699 nan 8.290 nan 0.000 0.536 153 K N 0.541 120.815 120.400 -0.209 0.000 2.127 153 K HA 0.678 4.997 4.320 -0.002 0.000 0.240 153 K C 1.042 177.631 176.600 -0.018 0.000 1.024 153 K CA -0.237 56.012 56.287 -0.064 0.000 0.918 153 K CB 0.695 33.193 32.500 -0.004 0.000 1.108 153 K HN 0.598 nan 8.250 nan 0.000 0.485 154 A N 0.208 123.033 122.820 0.009 0.000 2.587 154 A HA 0.306 4.624 4.320 -0.002 0.000 0.235 154 A C 0.982 178.582 177.584 0.027 0.000 1.044 154 A CA 1.148 53.192 52.037 0.012 0.000 0.754 154 A CB -0.841 18.165 19.000 0.010 0.000 0.968 154 A HN 0.894 nan 8.150 nan 0.000 0.509 155 G N -0.118 108.687 108.800 0.008 0.000 2.148 155 G HA2 0.431 4.390 3.960 -0.002 0.000 0.157 155 G HA3 0.431 4.390 3.960 -0.002 0.000 0.157 155 G C 0.049 174.969 174.900 0.033 0.000 1.012 155 G CA 0.364 45.477 45.100 0.020 0.000 0.677 155 G HN 2.523 nan 8.290 nan 0.000 0.506 156 A N -1.109 121.724 122.820 0.022 0.000 2.608 156 A HA 0.921 5.239 4.320 -0.002 0.000 0.292 156 A C -0.334 177.250 177.584 0.001 0.000 1.066 156 A CA 0.487 52.546 52.037 0.036 0.000 0.676 156 A CB 1.133 20.189 19.000 0.092 0.000 1.277 156 A HN 1.676 nan 8.150 nan 0.000 0.413 157 S N -0.296 115.356 115.700 -0.080 0.000 2.525 157 S HA 0.526 4.995 4.470 -0.002 0.000 0.290 157 S C 1.080 175.456 174.600 -0.375 0.000 1.152 157 S CA 0.245 58.366 58.200 -0.131 0.000 1.072 157 S CB 1.009 64.162 63.200 -0.078 0.000 1.027 157 S HN 1.703 nan 8.310 nan 0.000 0.500 158 S N 2.551 118.119 115.700 -0.219 0.000 2.575 158 S HA 0.140 4.609 4.470 -0.002 0.000 0.215 158 S C 0.704 175.290 174.600 -0.023 0.000 0.966 158 S CA -0.200 57.900 58.200 -0.166 0.000 0.911 158 S CB -0.062 63.208 63.200 0.116 0.000 0.780 158 S HN 0.573 nan 8.310 nan 0.000 0.514 159 S N 2.796 118.427 115.700 -0.115 0.000 2.465 159 S HA 0.384 4.853 4.470 -0.002 0.000 0.279 159 S C -1.901 172.315 174.600 -0.641 0.000 1.201 159 S CA -1.573 56.473 58.200 -0.256 0.000 1.053 159 S CB 0.922 64.023 63.200 -0.165 0.000 0.953 159 S HN 0.032 nan 8.310 nan 0.000 0.488 160 P HA -0.027 nan 4.420 nan 0.000 0.220 160 P C 0.756 177.679 177.300 -0.628 0.000 1.144 160 P CA 0.899 63.116 63.100 -1.471 0.000 0.800 160 P CB 0.041 31.263 31.700 -0.797 0.000 0.772 161 c N -2.189 116.194 118.600 -0.362 0.000 2.618 161 c HA 0.182 4.750 4.570 -0.002 0.000 0.264 161 c C 1.522 175.532 174.090 -0.134 0.000 1.334 161 c CA -0.096 56.126 56.329 -0.178 0.000 1.731 161 c CB -1.425 41.012 42.510 -0.122 0.000 1.852 161 c HN 0.214 nan 8.230 nan 0.000 0.566 162 S N 0.930 116.540 115.700 -0.150 0.000 2.576 162 S HA 0.058 4.526 4.470 -0.002 0.000 0.276 162 S C 1.173 175.725 174.600 -0.081 0.000 1.339 162 S CA -0.037 58.107 58.200 -0.092 0.000 1.039 162 S CB 0.500 63.656 63.200 -0.072 0.000 0.902 162 S HN 0.422 nan 8.310 nan 0.000 0.516 163 E N 1.783 121.919 120.200 -0.108 0.000 2.418 163 E HA -0.047 4.301 4.350 -0.002 0.000 0.197 163 E C 1.188 177.716 176.600 -0.120 0.000 1.026 163 E CA 1.019 57.320 56.400 -0.166 0.000 0.862 163 E CB -0.078 29.518 29.700 -0.173 0.000 0.799 163 E HN 0.819 nan 8.360 nan 0.000 0.518 164 T N -2.223 112.298 114.554 -0.056 0.000 3.331 164 T HA 0.063 4.411 4.350 -0.002 0.000 0.282 164 T C 0.097 174.805 174.700 0.014 0.000 1.010 164 T CA -0.695 61.396 62.100 -0.016 0.000 0.928 164 T CB -0.657 68.199 68.868 -0.020 0.000 1.154 164 T HN -0.073 nan 8.240 nan 0.000 0.516 165 Y N 4.393 124.611 120.300 -0.136 0.000 2.632 165 Y HA 0.170 4.718 4.550 -0.003 0.000 0.329 165 Y C 1.323 177.156 175.900 -0.111 0.000 1.174 165 Y CA -0.825 57.152 58.100 -0.205 0.000 1.469 165 Y CB 0.453 38.817 38.460 -0.160 0.000 1.242 165 Y HN 0.495 nan 8.280 nan 0.000 0.540 166 H N 3.461 122.334 119.070 -0.328 0.000 2.547 166 H HA 0.401 4.956 4.556 -0.003 0.000 0.272 166 H C 1.024 176.098 175.328 -0.425 0.000 0.989 166 H CA -0.270 55.582 56.048 -0.326 0.000 1.214 166 H CB -0.478 29.045 29.762 -0.398 0.000 1.389 166 H HN 0.891 nan 8.280 nan 0.000 0.577 167 G N 0.096 108.288 108.800 -1.014 0.000 2.661 167 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.685 167 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.685 167 G C 0.226 175.075 174.900 -0.085 0.000 1.298 167 G CA -0.270 44.393 45.100 -0.728 0.000 0.855 167 G HN 0.268 nan 8.290 nan 0.000 0.560 168 K N -0.425 119.927 120.400 -0.081 0.000 2.063 168 K HA 0.143 4.461 4.320 -0.002 0.000 0.208 168 K C 0.933 177.621 176.600 0.146 0.000 1.048 168 K CA 2.603 58.924 56.287 0.055 0.000 0.928 168 K CB -0.202 32.238 32.500 -0.099 0.000 0.713 168 K HN 0.973 nan 8.250 nan 0.000 0.442 169 Y N -4.252 116.012 120.300 -0.059 0.000 2.713 169 Y HA 0.609 5.158 4.550 -0.003 0.000 0.335 169 Y C -1.204 173.990 175.900 -1.177 0.000 1.222 169 Y CA -2.484 55.297 58.100 -0.531 0.000 1.061 169 Y CB 0.547 38.830 38.460 -0.294 0.000 1.314 169 Y HN -0.152 nan 8.280 nan 0.000 0.453 170 A N 1.737 123.630 122.820 -1.545 0.000 2.566 170 A HA 0.212 4.531 4.320 -0.002 0.000 0.245 170 A C 0.501 177.838 177.584 -0.410 0.000 1.056 170 A CA 0.802 52.189 52.037 -1.083 0.000 0.757 170 A CB -1.349 17.266 19.000 -0.641 0.000 0.979 170 A HN 1.051 nan 8.150 nan 0.000 0.508 171 N N 0.546 118.999 118.700 -0.411 0.000 2.782 171 N HA -0.265 4.473 4.740 -0.002 0.000 0.251 171 N C 1.152 176.507 175.510 -0.258 0.000 1.101 171 N CA 0.661 53.497 53.050 -0.357 0.000 0.764 171 N CB -1.351 36.963 38.487 -0.288 0.000 1.122 171 N HN 0.982 nan 8.380 nan 0.000 0.561 172 S N -0.509 114.959 115.700 -0.386 0.000 2.402 172 S HA -0.113 4.356 4.470 -0.002 0.000 0.229 172 S C 0.656 175.089 174.600 -0.278 0.000 1.021 172 S CA 0.762 58.650 58.200 -0.520 0.000 0.974 172 S CB 0.197 62.815 63.200 -0.969 0.000 0.800 172 S HN 0.204 nan 8.310 nan 0.000 0.484 173 E N 1.619 121.666 120.200 -0.256 0.000 2.257 173 E HA 0.192 4.540 4.350 -0.002 0.000 0.278 173 E C 0.931 177.442 176.600 -0.149 0.000 1.049 173 E CA -0.130 56.173 56.400 -0.161 0.000 0.876 173 E CB 1.545 31.154 29.700 -0.153 0.000 1.035 173 E HN 0.124 nan 8.360 nan 0.000 0.419 174 V N 3.822 123.702 119.914 -0.057 0.000 2.568 174 V HA -0.289 3.829 4.120 -0.002 0.000 0.253 174 V C 1.352 177.406 176.094 -0.067 0.000 1.072 174 V CA 1.999 64.269 62.300 -0.049 0.000 1.084 174 V CB -0.025 31.804 31.823 0.010 0.000 0.676 174 V HN 0.523 nan 8.190 nan 0.000 0.469 175 E N -0.407 119.763 120.200 -0.050 0.000 2.150 175 E HA -0.120 4.229 4.350 -0.002 0.000 0.193 175 E C 2.012 178.537 176.600 -0.125 0.000 0.985 175 E CA 1.442 57.825 56.400 -0.028 0.000 0.814 175 E CB -0.196 29.523 29.700 0.032 0.000 0.752 175 E HN 0.558 nan 8.360 nan 0.000 0.466 176 V N 0.347 120.077 119.914 -0.306 0.000 2.374 176 V HA -0.121 3.997 4.120 -0.002 0.000 0.241 176 V C 2.090 177.793 176.094 -0.652 0.000 1.034 176 V CA 1.235 63.110 62.300 -0.708 0.000 1.037 176 V CB -0.303 30.896 31.823 -1.040 0.000 0.682 176 V HN 0.090 nan 8.190 nan 0.000 0.463 177 K N 1.037 121.175 120.400 -0.437 0.000 2.160 177 K HA -0.151 4.168 4.320 -0.002 0.000 0.206 177 K C 2.233 178.717 176.600 -0.193 0.000 1.047 177 K CA 1.887 57.990 56.287 -0.307 0.000 0.930 177 K CB -0.631 31.759 32.500 -0.183 0.000 0.720 177 K HN 0.419 nan 8.250 nan 0.000 0.450 178 S N 0.149 115.769 115.700 -0.133 0.000 2.382 178 S HA -0.053 4.416 4.470 -0.002 0.000 0.228 178 S C 1.849 176.448 174.600 -0.002 0.000 1.027 178 S CA 1.371 59.552 58.200 -0.031 0.000 0.991 178 S CB -0.264 62.935 63.200 -0.002 0.000 0.823 178 S HN 0.283 nan 8.310 nan 0.000 0.469 179 I N 0.846 121.364 120.570 -0.087 0.000 2.233 179 I HA -0.103 4.065 4.170 -0.002 0.000 0.243 179 I C 2.172 178.211 176.117 -0.130 0.000 1.093 179 I CA 0.712 61.942 61.300 -0.116 0.000 1.380 179 I CB -0.485 37.486 38.000 -0.049 0.000 1.067 179 I HN 0.124 nan 8.210 nan 0.000 0.413 180 V N 1.155 120.901 119.914 -0.280 0.000 2.287 180 V HA -0.319 3.799 4.120 -0.002 0.000 0.248 180 V C 2.080 178.199 176.094 0.042 0.000 1.053 180 V CA 2.143 64.282 62.300 -0.269 0.000 1.027 180 V CB -0.695 30.838 31.823 -0.483 0.000 0.646 180 V HN 0.414 nan 8.190 nan 0.000 0.447 181 D N -0.790 119.624 120.400 0.024 0.000 2.117 181 D HA -0.162 4.477 4.640 -0.002 0.000 0.197 181 D C 1.871 178.257 176.300 0.144 0.000 0.987 181 D CA 1.205 55.256 54.000 0.086 0.000 0.829 181 D CB -0.339 40.502 40.800 0.069 0.000 0.961 181 D HN 0.454 nan 8.370 nan 0.000 0.460 182 F N 1.390 121.359 119.950 0.032 0.000 2.075 182 F HA -0.198 4.327 4.527 -0.002 0.000 0.297 182 F C 2.255 178.134 175.800 0.132 0.000 1.113 182 F CA 1.057 59.103 58.000 0.077 0.000 1.218 182 F CB -0.267 38.770 39.000 0.062 0.000 0.984 182 F HN -0.224 nan 8.300 nan 0.000 0.472 183 V N 0.544 120.558 119.914 0.166 0.000 2.358 183 V HA -0.290 3.828 4.120 -0.002 0.000 0.246 183 V C 2.383 178.619 176.094 0.237 0.000 1.047 183 V CA 2.069 64.440 62.300 0.118 0.000 1.035 183 V CB -0.647 31.173 31.823 -0.005 0.000 0.658 183 V HN 0.266 nan 8.190 nan 0.000 0.452 184 K N -0.309 120.227 120.400 0.225 0.000 2.057 184 K HA -0.181 4.137 4.320 -0.002 0.000 0.206 184 K C 1.951 178.617 176.600 0.110 0.000 1.050 184 K CA 1.666 58.060 56.287 0.177 0.000 0.935 184 K CB -0.312 32.299 32.500 0.185 0.000 0.715 184 K HN 0.439 nan 8.250 nan 0.000 0.439 185 D N -0.131 120.307 120.400 0.064 0.000 2.123 185 D HA -0.193 4.446 4.640 -0.002 0.000 0.196 185 D C 1.865 178.152 176.300 -0.022 0.000 0.992 185 D CA 1.098 55.099 54.000 0.000 0.000 0.833 185 D CB -0.323 40.450 40.800 -0.045 0.000 0.954 185 D HN 0.281 nan 8.370 nan 0.000 0.455 186 H N 0.341 119.330 119.070 -0.136 0.000 2.293 186 H HA -0.118 4.437 4.556 -0.002 0.000 0.300 186 H C 1.523 176.822 175.328 -0.047 0.000 1.082 186 H CA 2.287 58.244 56.048 -0.152 0.000 1.308 186 H CB -0.199 29.466 29.762 -0.163 0.000 1.375 186 H HN 0.271 nan 8.280 nan 0.000 0.495 187 G N 0.674 109.639 108.800 0.276 0.000 2.196 187 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.268 187 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.268 187 G C 0.524 175.551 174.900 0.212 0.000 0.975 187 G CA 0.880 46.092 45.100 0.186 0.000 0.648 187 G HN 0.591 nan 8.290 nan 0.000 0.538 188 N N -0.670 118.272 118.700 0.404 0.000 2.571 188 N HA 0.413 5.152 4.740 -0.002 0.000 0.298 188 N C -0.533 175.066 175.510 0.148 0.000 1.671 188 N CA -0.566 52.630 53.050 0.243 0.000 0.900 188 N CB 0.049 38.618 38.487 0.136 0.000 1.365 188 N HN 0.127 nan 8.380 nan 0.000 0.493 189 F N 0.721 120.765 119.950 0.155 0.000 2.410 189 F HA 0.367 4.893 4.527 -0.002 0.000 0.348 189 F C 1.579 177.486 175.800 0.177 0.000 1.106 189 F CA -0.309 57.766 58.000 0.124 0.000 1.163 189 F CB 1.461 40.535 39.000 0.124 0.000 1.129 189 F HN -0.090 nan 8.300 nan 0.000 0.516 190 K N 2.110 122.741 120.400 0.385 0.000 2.370 190 K HA 0.418 4.737 4.320 -0.002 0.000 0.194 190 K C -0.027 176.863 176.600 0.483 0.000 1.070 190 K CA 0.255 56.760 56.287 0.363 0.000 0.998 190 K CB 0.684 33.364 32.500 0.301 0.000 0.911 190 K HN 0.505 nan 8.250 nan 0.000 0.533 191 A N 0.788 123.924 122.820 0.527 0.000 2.475 191 A HA 0.731 5.050 4.320 -0.002 0.000 0.301 191 A C -1.790 176.183 177.584 0.647 0.000 1.059 191 A CA -0.565 51.815 52.037 0.571 0.000 0.710 191 A CB 1.262 20.548 19.000 0.476 0.000 1.288 191 A HN 0.097 nan 8.150 nan 0.000 0.408 192 F N 2.260 122.480 119.950 0.451 0.000 2.831 192 F HA 0.602 5.127 4.527 -0.002 0.000 0.346 192 F C -1.615 174.474 175.800 0.483 0.000 1.224 192 F CA -0.617 57.662 58.000 0.465 0.000 1.048 192 F CB 1.207 40.368 39.000 0.269 0.000 1.339 192 F HN 0.464 nan 8.300 nan 0.000 0.514 193 L N 4.875 126.380 121.223 0.469 0.000 2.333 193 L HA 0.622 4.960 4.340 -0.002 0.000 0.280 193 L C -0.344 176.764 176.870 0.397 0.000 1.004 193 L CA -0.760 54.391 54.840 0.518 0.000 0.820 193 L CB 1.952 44.305 42.059 0.491 0.000 1.247 193 L HN 0.420 nan 8.230 nan 0.000 0.416 194 S N 4.185 120.193 115.700 0.514 0.000 2.456 194 S HA 0.589 5.058 4.470 -0.002 0.000 0.316 194 S C -0.256 174.646 174.600 0.504 0.000 1.089 194 S CA -0.551 57.926 58.200 0.461 0.000 1.101 194 S CB 1.237 64.770 63.200 0.556 0.000 0.995 194 S HN 0.278 nan 8.310 nan 0.000 0.468 195 I N 4.552 125.297 120.570 0.291 0.000 2.321 195 I HA 0.414 4.583 4.170 -0.002 0.000 0.291 195 I C 0.619 176.803 176.117 0.111 0.000 0.998 195 I CA -0.221 61.244 61.300 0.274 0.000 1.227 195 I CB 0.117 38.188 38.000 0.119 0.000 1.368 195 I HN 0.638 nan 8.210 nan 0.000 0.466 196 H N 3.123 122.368 119.070 0.292 0.000 2.927 196 H HA 0.612 5.166 4.556 -0.002 0.000 0.316 196 H C -0.368 175.148 175.328 0.313 0.000 1.403 196 H CA -0.680 55.547 56.048 0.299 0.000 1.288 196 H CB 2.474 32.419 29.762 0.306 0.000 1.944 196 H HN 0.562 nan 8.280 nan 0.000 0.629 197 S N -0.084 115.909 115.700 0.488 0.000 2.536 197 S HA 0.420 4.888 4.470 -0.002 0.000 0.287 197 S C -1.059 173.763 174.600 0.370 0.000 1.101 197 S CA -0.599 57.854 58.200 0.422 0.000 0.950 197 S CB 1.601 65.066 63.200 0.442 0.000 1.056 197 S HN 0.835 nan 8.310 nan 0.000 0.481 198 Y N 2.207 122.571 120.300 0.106 0.000 2.585 198 Y HA -0.106 4.442 4.550 -0.002 0.000 0.029 198 Y C 0.234 176.090 175.900 -0.074 0.000 1.781 198 Y CA 0.698 58.775 58.100 -0.039 0.000 1.362 198 Y CB -1.215 37.138 38.460 -0.179 0.000 2.012 198 Y HN 2.439 nan 8.280 nan 0.000 0.266 199 S N 0.580 116.309 115.700 0.049 0.000 2.535 199 S HA -0.175 4.294 4.470 -0.002 0.000 0.213 199 S C -0.106 174.384 174.600 -0.183 0.000 0.942 199 S CA 0.287 58.428 58.200 -0.097 0.000 1.002 199 S CB -1.221 61.845 63.200 -0.222 0.000 1.052 199 S HN 1.740 nan 8.310 nan 0.000 0.592 200 Q N 1.355 120.977 119.800 -0.297 0.000 2.448 200 Q HA -0.101 4.237 4.340 -0.002 0.000 0.357 200 Q C -0.903 174.626 176.000 -0.786 0.000 1.443 200 Q CA 1.308 56.557 55.803 -0.923 0.000 0.996 200 Q CB -1.563 26.680 28.738 -0.826 0.000 1.180 200 Q HN 0.790 nan 8.270 nan 0.000 0.338 201 L N 0.776 121.815 121.223 -0.307 0.000 2.393 201 L HA 0.755 5.094 4.340 -0.002 0.000 0.260 201 L C -0.929 176.099 176.870 0.264 0.000 1.002 201 L CA -1.273 53.592 54.840 0.042 0.000 0.818 201 L CB 1.508 43.543 42.059 -0.040 0.000 1.369 201 L HN 0.173 nan 8.230 nan 0.000 0.412 202 L N 3.094 124.426 121.223 0.181 0.000 2.372 202 L HA 0.632 4.970 4.340 -0.002 0.000 0.273 202 L C -1.292 175.602 176.870 0.040 0.000 0.989 202 L CA -0.081 54.723 54.840 -0.060 0.000 0.841 202 L CB 1.247 43.149 42.059 -0.262 0.000 1.225 202 L HN 0.408 nan 8.230 nan 0.000 0.414 203 L N 5.202 126.448 121.223 0.039 0.000 2.342 203 L HA 0.627 4.965 4.340 -0.002 0.000 0.271 203 L C -0.884 176.053 176.870 0.111 0.000 1.008 203 L CA -0.970 53.853 54.840 -0.028 0.000 0.818 203 L CB 1.714 43.714 42.059 -0.098 0.000 1.296 203 L HN 0.595 nan 8.230 nan 0.000 0.427 204 Y N -0.084 120.234 120.300 0.030 0.000 2.621 204 Y HA 0.721 5.270 4.550 -0.002 0.000 0.334 204 Y C -2.623 173.105 175.900 -0.287 0.000 1.074 204 Y CA -3.794 54.184 58.100 -0.204 0.000 1.149 204 Y CB -0.339 37.946 38.460 -0.290 0.000 1.302 204 Y HN 0.319 nan 8.280 nan 0.000 0.501 205 P HA -0.181 nan 4.420 nan 0.000 0.269 205 P C -1.674 175.403 177.300 -0.372 0.000 1.153 205 P CA 1.370 64.184 63.100 -0.476 0.000 0.754 205 P CB -0.182 30.853 31.700 -1.107 0.000 0.758 206 Y N -0.373 119.837 120.300 -0.150 0.000 2.758 206 Y HA -0.064 4.485 4.550 -0.002 0.000 0.038 206 Y C 1.205 177.009 175.900 -0.160 0.000 1.989 206 Y CA 0.704 58.680 58.100 -0.206 0.000 1.229 206 Y CB -2.081 36.187 38.460 -0.321 0.000 1.896 206 Y HN 0.627 nan 8.280 nan 0.000 0.287 207 G N 1.047 109.911 108.800 0.107 0.000 2.833 207 G HA2 0.057 4.016 3.960 -0.002 0.000 0.214 207 G HA3 0.057 4.016 3.960 -0.002 0.000 0.214 207 G C 0.842 175.805 174.900 0.104 0.000 1.075 207 G CA 0.471 45.620 45.100 0.080 0.000 0.799 207 G HN 0.688 nan 8.290 nan 0.000 0.541 208 Y N 0.662 121.004 120.300 0.070 0.000 2.517 208 Y HA 0.445 4.993 4.550 -0.003 0.000 0.281 208 Y C 0.578 176.458 175.900 -0.033 0.000 1.125 208 Y CA 0.405 58.517 58.100 0.021 0.000 1.283 208 Y CB -0.033 38.440 38.460 0.021 0.000 1.042 208 Y HN 0.003 nan 8.280 nan 0.000 0.547 209 T N -0.751 113.459 114.554 -0.575 0.000 2.916 209 T HA 0.194 4.543 4.350 -0.002 0.000 0.305 209 T C 0.430 174.966 174.700 -0.273 0.000 1.119 209 T CA -0.085 61.737 62.100 -0.463 0.000 1.008 209 T CB 1.644 70.034 68.868 -0.796 0.000 1.129 209 T HN 0.130 nan 8.240 nan 0.000 0.480 210 T N 2.156 116.623 114.554 -0.145 0.000 3.118 210 T HA 0.072 4.421 4.350 -0.002 0.000 0.260 210 T C 0.732 175.399 174.700 -0.054 0.000 1.139 210 T CA 0.544 62.599 62.100 -0.073 0.000 1.085 210 T CB -0.416 68.427 68.868 -0.042 0.000 0.934 210 T HN 0.634 nan 8.240 nan 0.000 0.518 211 Q N 2.394 122.135 119.800 -0.098 0.000 2.274 211 Q HA 0.109 4.448 4.340 -0.002 0.000 0.280 211 Q C -0.303 175.753 176.000 0.094 0.000 1.047 211 Q CA -0.289 55.497 55.803 -0.029 0.000 0.907 211 Q CB 0.466 29.150 28.738 -0.091 0.000 1.171 211 Q HN 0.529 nan 8.270 nan 0.000 0.381 212 S N 4.614 120.361 115.700 0.078 0.000 2.545 212 S HA 0.347 4.815 4.470 -0.002 0.000 0.275 212 S C 0.610 175.260 174.600 0.084 0.000 1.299 212 S CA -0.949 57.299 58.200 0.079 0.000 1.048 212 S CB 0.355 63.582 63.200 0.045 0.000 0.938 212 S HN 0.619 nan 8.310 nan 0.000 0.496 213 I N -0.686 119.866 120.570 -0.030 0.000 2.892 213 I HA 0.245 4.414 4.170 -0.002 0.000 0.287 213 I C -1.984 174.115 176.117 -0.030 0.000 1.205 213 I CA -1.851 59.374 61.300 -0.125 0.000 1.409 213 I CB -0.213 37.403 38.000 -0.640 0.000 1.367 213 I HN 0.330 nan 8.210 nan 0.000 0.597 214 P HA -0.102 nan 4.420 nan 0.000 0.220 214 P C 0.295 177.597 177.300 0.004 0.000 1.148 214 P CA 1.287 64.416 63.100 0.049 0.000 0.803 214 P CB 0.056 31.804 31.700 0.080 0.000 0.782 215 D N -1.266 119.123 120.400 -0.018 0.000 2.427 215 D HA 0.016 4.654 4.640 -0.002 0.000 0.224 215 D C 1.501 177.685 176.300 -0.192 0.000 1.157 215 D CA -0.029 53.922 54.000 -0.082 0.000 0.828 215 D CB 0.112 40.875 40.800 -0.062 0.000 0.974 215 D HN 0.232 nan 8.370 nan 0.000 0.498 216 K N 0.971 121.256 120.400 -0.193 0.000 2.020 216 K HA -0.175 4.143 4.320 -0.002 0.000 0.212 216 K C 1.571 178.028 176.600 -0.239 0.000 1.050 216 K CA 1.492 57.622 56.287 -0.260 0.000 0.929 216 K CB 0.077 32.514 32.500 -0.105 0.000 0.714 216 K HN -0.098 nan 8.250 nan 0.000 0.443 217 T N 0.891 115.377 114.554 -0.113 0.000 2.665 217 T HA -0.207 4.142 4.350 -0.002 0.000 0.268 217 T C 1.722 176.381 174.700 -0.068 0.000 1.035 217 T CA 1.889 63.951 62.100 -0.064 0.000 1.151 217 T CB -0.233 68.622 68.868 -0.023 0.000 0.862 217 T HN 0.459 nan 8.240 nan 0.000 0.438 218 E N 0.417 120.577 120.200 -0.068 0.000 2.047 218 E HA -0.051 4.297 4.350 -0.002 0.000 0.191 218 E C 2.194 178.783 176.600 -0.019 0.000 0.987 218 E CA 0.699 57.092 56.400 -0.012 0.000 0.799 218 E CB -0.125 29.587 29.700 0.020 0.000 0.752 218 E HN 0.408 nan 8.360 nan 0.000 0.449 219 L N 1.228 122.362 121.223 -0.149 0.000 2.141 219 L HA -0.147 4.191 4.340 -0.002 0.000 0.209 219 L C 2.570 179.331 176.870 -0.181 0.000 1.094 219 L CA 0.814 55.589 54.840 -0.108 0.000 0.763 219 L CB -0.720 41.040 42.059 -0.498 0.000 0.908 219 L HN 0.326 nan 8.230 nan 0.000 0.437 220 N N -0.130 118.354 118.700 -0.361 0.000 2.188 220 N HA -0.186 4.552 4.740 -0.002 0.000 0.184 220 N C 1.818 177.330 175.510 0.005 0.000 1.018 220 N CA 0.962 53.968 53.050 -0.072 0.000 0.858 220 N CB 0.227 38.731 38.487 0.028 0.000 0.989 220 N HN 0.374 nan 8.380 nan 0.000 0.426 221 Q N 0.561 120.339 119.800 -0.038 0.000 2.079 221 Q HA -0.040 4.299 4.340 -0.002 0.000 0.200 221 Q C 2.281 178.180 176.000 -0.169 0.000 0.974 221 Q CA 0.728 56.497 55.803 -0.056 0.000 0.840 221 Q CB -0.306 28.431 28.738 -0.002 0.000 0.898 221 Q HN 0.267 nan 8.270 nan 0.000 0.430 222 V N 1.195 121.004 119.914 -0.175 0.000 2.343 222 V HA -0.243 3.876 4.120 -0.002 0.000 0.247 222 V C 2.405 178.218 176.094 -0.469 0.000 1.051 222 V CA 1.735 63.800 62.300 -0.392 0.000 1.036 222 V CB -1.068 30.651 31.823 -0.173 0.000 0.654 222 V HN 0.305 nan 8.190 nan 0.000 0.451 223 A N -0.045 122.556 122.820 -0.364 0.000 1.877 223 A HA -0.285 4.034 4.320 -0.002 0.000 0.216 223 A C 2.339 179.487 177.584 -0.727 0.000 1.186 223 A CA 2.285 54.041 52.037 -0.469 0.000 0.620 223 A CB -0.523 18.444 19.000 -0.056 0.000 0.822 223 A HN 0.538 nan 8.150 nan 0.000 0.443 224 K N -0.164 119.723 120.400 -0.855 0.000 2.032 224 K HA -0.143 4.176 4.320 -0.002 0.000 0.209 224 K C 2.174 178.515 176.600 -0.432 0.000 1.048 224 K CA 1.814 57.589 56.287 -0.852 0.000 0.927 224 K CB -0.218 32.029 32.500 -0.423 0.000 0.712 224 K HN 0.429 nan 8.250 nan 0.000 0.441 225 S N 0.441 115.938 115.700 -0.338 0.000 2.383 225 S HA -0.098 4.371 4.470 -0.002 0.000 0.227 225 S C 2.014 176.464 174.600 -0.250 0.000 1.026 225 S CA 1.039 59.097 58.200 -0.236 0.000 0.981 225 S CB -0.210 62.864 63.200 -0.211 0.000 0.818 225 S HN 0.528 nan 8.310 nan 0.000 0.472 226 A N 1.658 124.277 122.820 -0.335 0.000 1.902 226 A HA -0.060 4.259 4.320 -0.002 0.000 0.217 226 A C 2.455 179.896 177.584 -0.238 0.000 1.181 226 A CA 1.709 53.574 52.037 -0.286 0.000 0.623 226 A CB -1.058 17.731 19.000 -0.351 0.000 0.818 226 A HN 0.534 nan 8.150 nan 0.000 0.443 227 V N -2.116 117.634 119.914 -0.274 0.000 2.515 227 V HA -0.206 3.912 4.120 -0.002 0.000 0.250 227 V C 1.870 177.897 176.094 -0.112 0.000 1.058 227 V CA 2.281 64.470 62.300 -0.185 0.000 1.064 227 V CB -0.988 30.778 31.823 -0.095 0.000 0.675 227 V HN 0.589 nan 8.190 nan 0.000 0.461 228 E N 1.143 121.270 120.200 -0.120 0.000 2.072 228 E HA -0.080 4.268 4.350 -0.002 0.000 0.191 228 E C 2.426 178.979 176.600 -0.079 0.000 0.985 228 E CA 1.314 57.671 56.400 -0.072 0.000 0.801 228 E CB -0.353 29.306 29.700 -0.069 0.000 0.750 228 E HN 0.725 nan 8.360 nan 0.000 0.452 229 A N 1.508 124.261 122.820 -0.111 0.000 1.877 229 A HA -0.163 4.156 4.320 -0.002 0.000 0.216 229 A C 2.187 179.702 177.584 -0.115 0.000 1.186 229 A CA 0.972 52.939 52.037 -0.118 0.000 0.620 229 A CB -0.678 18.233 19.000 -0.149 0.000 0.822 229 A HN 0.272 nan 8.150 nan 0.000 0.443 230 L N -0.564 120.586 121.223 -0.122 0.000 2.046 230 L HA -0.189 4.149 4.340 -0.002 0.000 0.208 230 L C 2.514 179.352 176.870 -0.053 0.000 1.077 230 L CA 2.336 57.111 54.840 -0.109 0.000 0.747 230 L CB -0.263 41.676 42.059 -0.200 0.000 0.896 230 L HN 0.473 nan 8.230 nan 0.000 0.432 231 K N -0.403 119.980 120.400 -0.029 0.000 2.211 231 K HA -0.165 4.153 4.320 -0.002 0.000 0.203 231 K C 2.143 178.740 176.600 -0.005 0.000 1.050 231 K CA 1.328 57.631 56.287 0.026 0.000 0.945 231 K CB -0.069 32.459 32.500 0.047 0.000 0.732 231 K HN 0.552 nan 8.250 nan 0.000 0.451 232 S N 0.460 116.133 115.700 -0.045 0.000 2.440 232 S HA -0.165 4.303 4.470 -0.002 0.000 0.238 232 S C 1.790 176.325 174.600 -0.108 0.000 1.010 232 S CA 0.897 59.060 58.200 -0.062 0.000 0.972 232 S CB -0.234 62.923 63.200 -0.070 0.000 0.774 232 S HN 0.292 nan 8.310 nan 0.000 0.501 233 L N -0.226 120.892 121.223 -0.176 0.000 2.071 233 L HA 0.298 4.637 4.340 -0.002 0.000 0.201 233 L C 1.363 177.938 176.870 -0.491 0.000 1.076 233 L CA 1.604 56.201 54.840 -0.405 0.000 0.755 233 L CB -0.425 41.296 42.059 -0.562 0.000 0.915 233 L HN 0.323 nan 8.230 nan 0.000 0.445 234 Y N -0.963 119.354 120.300 0.027 0.000 2.527 234 Y HA 0.498 5.047 4.550 -0.002 0.000 0.247 234 Y C 1.520 177.445 175.900 0.041 0.000 1.138 234 Y CA -0.230 57.890 58.100 0.032 0.000 1.228 234 Y CB 0.276 38.755 38.460 0.032 0.000 1.252 234 Y HN 0.213 nan 8.280 nan 0.000 0.531 235 G N 0.276 109.161 108.800 0.143 0.000 2.159 235 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.256 235 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.256 235 G C 0.247 175.231 174.900 0.140 0.000 0.977 235 G CA 0.314 45.484 45.100 0.117 0.000 0.652 235 G HN 0.231 nan 8.290 nan 0.000 0.531 236 T N 1.931 116.596 114.554 0.186 0.000 2.829 236 T HA 0.423 4.772 4.350 -0.002 0.000 0.293 236 T C 0.656 175.510 174.700 0.255 0.000 0.970 236 T CA 0.908 63.142 62.100 0.223 0.000 1.168 236 T CB 1.029 70.076 68.868 0.298 0.000 0.911 236 T HN 0.313 nan 8.240 nan 0.000 0.535 237 S N 3.066 118.893 115.700 0.213 0.000 2.438 237 S HA 0.445 4.914 4.470 -0.002 0.000 0.293 237 S C -0.807 173.943 174.600 0.249 0.000 1.141 237 S CA -0.599 57.726 58.200 0.209 0.000 1.080 237 S CB 0.220 63.490 63.200 0.117 0.000 0.978 237 S HN 0.521 nan 8.310 nan 0.000 0.479 238 Y N 1.786 122.139 120.300 0.089 0.000 2.468 238 Y HA 0.463 5.012 4.550 -0.002 0.000 0.342 238 Y C 0.564 176.535 175.900 0.118 0.000 1.021 238 Y CA -0.843 57.316 58.100 0.097 0.000 1.079 238 Y CB 1.325 39.846 38.460 0.101 0.000 1.226 238 Y HN 0.452 nan 8.280 nan 0.000 0.460 239 K N 2.328 122.839 120.400 0.185 0.000 2.166 239 K HA 0.536 4.855 4.320 -0.002 0.000 0.245 239 K C -1.625 175.088 176.600 0.188 0.000 0.967 239 K CA -0.902 55.454 56.287 0.114 0.000 0.863 239 K CB 2.061 34.543 32.500 -0.030 0.000 1.107 239 K HN 0.632 nan 8.250 nan 0.000 0.436 240 Y N -2.558 117.748 120.300 0.011 0.000 2.597 240 Y HA 0.768 5.317 4.550 -0.002 0.000 0.340 240 Y C -0.260 175.607 175.900 -0.054 0.000 1.097 240 Y CA -0.960 57.135 58.100 -0.007 0.000 1.037 240 Y CB 1.747 40.236 38.460 0.048 0.000 1.305 240 Y HN 0.748 nan 8.280 nan 0.000 0.463 241 G N 0.279 109.010 108.800 -0.116 0.000 2.343 241 G HA2 0.428 4.387 3.960 -0.002 0.000 0.289 241 G HA3 0.428 4.387 3.960 -0.002 0.000 0.289 241 G C -1.332 172.888 174.900 -1.133 0.000 1.295 241 G CA -0.566 44.260 45.100 -0.456 0.000 0.869 241 G HN 1.329 nan 8.290 nan 0.000 0.522 242 S N -0.778 114.302 115.700 -1.032 0.000 2.593 242 S HA 0.456 4.925 4.470 -0.002 0.000 0.269 242 S C 1.680 176.032 174.600 -0.413 0.000 1.334 242 S CA 0.048 57.771 58.200 -0.795 0.000 1.015 242 S CB 0.927 63.944 63.200 -0.305 0.000 0.912 242 S HN 0.682 nan 8.310 nan 0.000 0.541 243 I N 1.393 121.795 120.570 -0.281 0.000 2.118 243 I HA -0.195 3.973 4.170 -0.002 0.000 0.241 243 I C 2.400 178.429 176.117 -0.145 0.000 1.070 243 I CA 1.708 62.900 61.300 -0.179 0.000 1.327 243 I CB -0.366 37.581 38.000 -0.089 0.000 1.034 243 I HN 0.729 nan 8.210 nan 0.000 0.405 244 I N 0.592 121.107 120.570 -0.091 0.000 2.315 244 I HA -0.303 3.866 4.170 -0.002 0.000 0.248 244 I C 2.665 178.743 176.117 -0.065 0.000 1.117 244 I CA 2.005 63.278 61.300 -0.045 0.000 1.404 244 I CB -0.068 37.919 38.000 -0.020 0.000 1.071 244 I HN 0.416 nan 8.210 nan 0.000 0.419 245 T N -3.508 110.986 114.554 -0.099 0.000 2.985 245 T HA -0.053 4.296 4.350 -0.002 0.000 0.266 245 T C 1.631 176.257 174.700 -0.123 0.000 1.076 245 T CA 1.408 63.452 62.100 -0.094 0.000 1.135 245 T CB -0.488 68.326 68.868 -0.090 0.000 0.890 245 T HN 0.243 nan 8.240 nan 0.000 0.480 246 T N 1.365 115.815 114.554 -0.173 0.000 2.852 246 T HA 0.352 4.700 4.350 -0.002 0.000 0.256 246 T C 1.604 176.183 174.700 -0.202 0.000 1.038 246 T CA 0.713 62.701 62.100 -0.187 0.000 1.141 246 T CB -0.061 68.678 68.868 -0.216 0.000 0.869 246 T HN 0.355 nan 8.240 nan 0.000 0.439 247 I N -1.085 119.327 120.570 -0.264 0.000 5.146 247 I HA 0.318 4.486 4.170 -0.002 0.000 0.233 247 I C -0.313 175.603 176.117 -0.333 0.000 0.965 247 I CA -0.510 60.520 61.300 -0.450 0.000 1.750 247 I CB 0.518 38.083 38.000 -0.725 0.000 1.492 247 I HN 0.199 nan 8.210 nan 0.000 0.465 248 Y N -0.756 119.516 120.300 -0.046 0.000 2.750 248 Y HA 0.388 4.937 4.550 -0.001 0.000 0.335 248 Y C -0.511 175.376 175.900 -0.022 0.000 1.252 248 Y CA -1.949 56.130 58.100 -0.034 0.000 1.064 248 Y CB -0.118 38.325 38.460 -0.027 0.000 1.321 248 Y HN 0.178 nan 8.280 nan 0.000 0.451 249 Q N 1.363 121.322 119.800 0.265 0.000 2.286 249 Q HA 0.496 4.834 4.340 -0.002 0.000 0.290 249 Q C -0.992 175.143 176.000 0.225 0.000 1.049 249 Q CA 0.777 56.680 55.803 0.167 0.000 0.923 249 Q CB 0.355 29.144 28.738 0.086 0.000 1.183 249 Q HN 0.971 nan 8.270 nan 0.000 0.383 250 A N 3.340 126.276 122.820 0.193 0.000 2.456 250 A HA 0.509 4.828 4.320 -0.002 0.000 0.288 250 A C -0.901 176.800 177.584 0.195 0.000 1.042 250 A CA -0.477 51.678 52.037 0.196 0.000 0.738 250 A CB 1.433 20.565 19.000 0.220 0.000 1.266 250 A HN 0.781 nan 8.150 nan 0.000 0.407 251 S N 1.031 116.831 115.700 0.167 0.000 2.681 251 S HA 0.761 5.229 4.470 -0.002 0.000 0.299 251 S C 0.927 175.626 174.600 0.166 0.000 1.113 251 S CA 0.121 58.424 58.200 0.172 0.000 1.013 251 S CB 1.427 64.674 63.200 0.078 0.000 1.076 251 S HN 2.620 nan 8.310 nan 0.000 0.534 252 G N 0.032 108.940 108.800 0.179 0.000 2.160 252 G HA2 -0.065 3.894 3.960 -0.002 0.000 0.251 252 G HA3 -0.065 3.894 3.960 -0.002 0.000 0.251 252 G C 0.465 175.588 174.900 0.372 0.000 1.008 252 G CA -0.114 45.165 45.100 0.299 0.000 0.724 252 G HN 1.354 nan 8.290 nan 0.000 0.514 253 G N -0.209 108.743 108.800 0.253 0.000 2.467 253 G HA2 0.586 4.544 3.960 -0.002 0.000 0.257 253 G HA3 0.586 4.544 3.960 -0.002 0.000 0.257 253 G C 1.231 176.024 174.900 -0.177 0.000 1.227 253 G CA 0.831 45.995 45.100 0.108 0.000 0.835 253 G HN 1.284 nan 8.290 nan 0.000 0.556 254 S N 1.902 117.211 115.700 -0.652 0.000 2.356 254 S HA -0.226 4.242 4.470 -0.002 0.000 0.223 254 S C 2.284 176.533 174.600 -0.585 0.000 1.032 254 S CA 1.553 58.982 58.200 -1.284 0.000 1.005 254 S CB -0.553 62.012 63.200 -1.059 0.000 0.867 254 S HN 0.886 nan 8.310 nan 0.000 0.449 255 I N -0.556 119.888 120.570 -0.210 0.000 2.928 255 I HA 0.046 4.215 4.170 -0.002 0.000 0.266 255 I C 1.221 177.303 176.117 -0.057 0.000 1.234 255 I CA 1.254 62.477 61.300 -0.128 0.000 1.483 255 I CB -0.423 37.605 38.000 0.048 0.000 1.097 255 I HN -0.021 nan 8.210 nan 0.000 0.455 256 D N 0.965 121.406 120.400 0.069 0.000 2.149 256 D HA -0.157 4.481 4.640 -0.002 0.000 0.201 256 D C 1.604 178.072 176.300 0.279 0.000 0.972 256 D CA 1.250 55.433 54.000 0.304 0.000 0.835 256 D CB -0.296 40.821 40.800 0.528 0.000 0.966 256 D HN 0.657 nan 8.370 nan 0.000 0.476 257 W N 1.998 123.283 121.300 -0.025 0.000 2.379 257 W HA -0.200 4.459 4.660 -0.003 0.000 0.307 257 W C 2.551 178.971 176.519 -0.166 0.000 1.200 257 W CA 2.588 59.909 57.345 -0.040 0.000 1.297 257 W CB -0.401 29.073 29.460 0.024 0.000 1.140 257 W HN -0.005 nan 8.180 nan 0.000 0.507 258 S N -0.766 114.675 115.700 -0.432 0.000 2.368 258 S HA -0.340 4.129 4.470 -0.002 0.000 0.225 258 S C 1.894 176.194 174.600 -0.500 0.000 1.030 258 S CA 1.376 59.094 58.200 -0.804 0.000 0.999 258 S CB -1.624 60.848 63.200 -1.214 0.000 0.844 258 S HN 0.470 nan 8.310 nan 0.000 0.459 259 Y N 3.319 123.395 120.300 -0.373 0.000 2.181 259 Y HA -0.053 4.496 4.550 -0.002 0.000 0.288 259 Y C 1.945 177.704 175.900 -0.234 0.000 1.146 259 Y CA 1.763 59.695 58.100 -0.280 0.000 1.164 259 Y CB -0.643 37.639 38.460 -0.295 0.000 0.982 259 Y HN 0.225 nan 8.280 nan 0.000 0.515 260 N N -0.113 118.478 118.700 -0.181 0.000 2.512 260 N HA -0.108 4.631 4.740 -0.002 0.000 0.183 260 N C 1.158 176.448 175.510 -0.367 0.000 1.073 260 N CA 0.719 53.658 53.050 -0.184 0.000 0.911 260 N CB -0.148 38.341 38.487 0.003 0.000 0.964 260 N HN 0.479 nan 8.380 nan 0.000 0.447 261 Q N -0.714 118.754 119.800 -0.553 0.000 2.403 261 Q HA 0.189 4.527 4.340 -0.002 0.000 0.203 261 Q C 0.846 176.633 176.000 -0.355 0.000 0.932 261 Q CA 0.226 55.706 55.803 -0.539 0.000 0.945 261 Q CB 0.393 28.622 28.738 -0.848 0.000 1.045 261 Q HN 0.411 nan 8.270 nan 0.000 0.511 262 G N 1.123 109.690 108.800 -0.389 0.000 2.159 262 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.227 262 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.227 262 G C 0.180 174.925 174.900 -0.259 0.000 0.986 262 G CA -0.223 44.683 45.100 -0.323 0.000 0.651 262 G HN 0.327 nan 8.290 nan 0.000 0.523 263 I N 1.573 121.992 120.570 -0.252 0.000 2.260 263 I HA 0.183 4.352 4.170 -0.002 0.000 0.297 263 I C 1.636 177.699 176.117 -0.090 0.000 1.143 263 I CA -0.135 61.125 61.300 -0.066 0.000 1.271 263 I CB 1.062 39.078 38.000 0.026 0.000 1.461 263 I HN 0.177 nan 8.210 nan 0.000 0.530 264 K N 5.082 125.402 120.400 -0.134 0.000 2.044 264 K HA -0.177 4.142 4.320 -0.002 0.000 0.210 264 K C 0.215 176.670 176.600 -0.241 0.000 1.049 264 K CA 1.671 57.820 56.287 -0.230 0.000 0.927 264 K CB 0.040 32.283 32.500 -0.428 0.000 0.713 264 K HN 0.448 nan 8.250 nan 0.000 0.443 265 Y N 1.423 121.818 120.300 0.159 0.000 2.736 265 Y HA 0.185 4.733 4.550 -0.002 0.000 0.339 265 Y C -0.507 175.501 175.900 0.179 0.000 1.301 265 Y CA -0.412 57.806 58.100 0.196 0.000 1.676 265 Y CB 0.443 39.121 38.460 0.363 0.000 1.725 265 Y HN -0.127 nan 8.280 nan 0.000 0.466 266 S N 2.792 118.460 115.700 -0.053 0.000 2.422 266 S HA 0.642 5.111 4.470 -0.002 0.000 0.308 266 S C -0.797 173.631 174.600 -0.287 0.000 1.097 266 S CA -0.488 57.738 58.200 0.043 0.000 1.099 266 S CB 0.277 63.495 63.200 0.030 0.000 0.976 266 S HN 0.289 nan 8.310 nan 0.000 0.471 267 F N 0.607 120.755 119.950 0.330 0.000 2.613 267 F HA 0.556 5.082 4.527 -0.002 0.000 0.314 267 F C 0.371 176.359 175.800 0.312 0.000 1.075 267 F CA -0.703 57.446 58.000 0.248 0.000 0.945 267 F CB 2.233 41.347 39.000 0.190 0.000 1.310 267 F HN 0.220 nan 8.300 nan 0.000 0.467 268 T N 1.994 116.798 114.554 0.417 0.000 2.848 268 T HA 0.555 4.903 4.350 -0.002 0.000 0.285 268 T C -1.303 173.609 174.700 0.353 0.000 0.995 268 T CA -0.479 61.872 62.100 0.417 0.000 0.970 268 T CB 0.703 69.719 68.868 0.246 0.000 0.976 268 T HN 0.168 nan 8.240 nan 0.000 0.441 269 F N 2.075 122.237 119.950 0.353 0.000 2.421 269 F HA 0.453 4.978 4.527 -0.002 0.000 0.337 269 F C 0.859 176.871 175.800 0.353 0.000 1.105 269 F CA -0.905 57.304 58.000 0.350 0.000 1.049 269 F CB 1.347 40.546 39.000 0.332 0.000 1.139 269 F HN 0.299 nan 8.300 nan 0.000 0.479 270 E N 4.781 125.268 120.200 0.480 0.000 2.101 270 E HA 0.301 4.649 4.350 -0.002 0.000 0.260 270 E C -0.049 176.752 176.600 0.335 0.000 0.897 270 E CA -0.257 56.341 56.400 0.330 0.000 0.744 270 E CB 1.254 31.029 29.700 0.124 0.000 1.140 270 E HN 0.541 nan 8.360 nan 0.000 0.419 271 L N 1.314 122.772 121.223 0.391 0.000 2.367 271 L HA 0.191 4.530 4.340 -0.002 0.000 0.215 271 L C 1.469 178.483 176.870 0.239 0.000 1.197 271 L CA -0.269 54.800 54.840 0.382 0.000 0.836 271 L CB 0.069 42.320 42.059 0.319 0.000 1.242 271 L HN 0.300 nan 8.230 nan 0.000 0.553 272 R N 0.985 121.628 120.500 0.239 0.000 2.705 272 R HA -0.104 4.234 4.340 -0.002 0.000 0.264 272 R C -0.239 176.133 176.300 0.120 0.000 0.988 272 R CA 0.937 57.133 56.100 0.160 0.000 1.103 272 R CB -0.122 30.272 30.300 0.156 0.000 0.950 272 R HN 0.702 nan 8.270 nan 0.000 0.427 273 D N -0.740 119.702 120.400 0.070 0.000 10.607 273 D HA -0.125 4.513 4.640 -0.002 0.000 0.316 273 D C -0.039 176.286 176.300 0.042 0.000 3.080 273 D CA 1.088 55.097 54.000 0.014 0.000 2.757 273 D CB 0.100 40.866 40.800 -0.057 0.000 1.188 273 D HN 0.720 nan 8.370 nan 0.000 0.920 274 T N 1.378 115.933 114.554 0.001 0.000 3.054 274 T HA 0.539 4.887 4.350 -0.002 0.000 0.255 274 T C 1.321 176.051 174.700 0.050 0.000 1.035 274 T CA 1.200 63.335 62.100 0.058 0.000 0.941 274 T CB 0.740 69.608 68.868 0.000 0.000 1.026 274 T HN 1.146 nan 8.240 nan 0.000 0.533 275 G N 1.474 110.173 108.800 -0.169 0.000 2.935 275 G HA2 -0.156 3.802 3.960 -0.002 0.000 0.213 275 G HA3 -0.156 3.802 3.960 -0.002 0.000 0.213 275 G C 0.915 175.618 174.900 -0.329 0.000 0.984 275 G CA 0.213 45.148 45.100 -0.274 0.000 0.790 275 G HN 0.367 nan 8.290 nan 0.000 0.538 276 R N 0.397 120.708 120.500 -0.314 0.000 2.083 276 R HA 0.024 4.362 4.340 -0.002 0.000 0.237 276 R C 1.749 177.662 176.300 -0.645 0.000 1.137 276 R CA 2.274 58.095 56.100 -0.466 0.000 0.951 276 R CB -0.588 29.410 30.300 -0.503 0.000 0.851 276 R HN 0.511 nan 8.270 nan 0.000 0.434 277 Y N -1.654 118.498 120.300 -0.247 0.000 2.430 277 Y HA 0.382 4.931 4.550 -0.002 0.000 0.254 277 Y C 1.528 177.192 175.900 -0.392 0.000 1.088 277 Y CA 0.268 58.225 58.100 -0.238 0.000 1.267 277 Y CB 0.259 38.627 38.460 -0.153 0.000 1.204 277 Y HN 0.328 nan 8.280 nan 0.000 0.515 278 G N 1.213 109.641 108.800 -0.622 0.000 2.629 278 G HA2 -0.401 3.558 3.960 -0.002 0.000 0.313 278 G HA3 -0.401 3.558 3.960 -0.002 0.000 0.313 278 G C 0.794 175.235 174.900 -0.765 0.000 1.217 278 G CA 0.910 45.189 45.100 -1.369 0.000 0.994 278 G HN 0.199 nan 8.290 nan 0.000 0.549 279 F N 1.017 120.877 119.950 -0.151 0.000 2.456 279 F HA 0.318 4.843 4.527 -0.003 0.000 0.298 279 F C 2.129 177.855 175.800 -0.123 0.000 1.104 279 F CA 0.802 58.793 58.000 -0.015 0.000 1.435 279 F CB -0.080 38.926 39.000 0.010 0.000 1.078 279 F HN 0.141 nan 8.300 nan 0.000 0.546 280 L N 1.385 122.607 121.223 -0.002 0.000 2.998 280 L HA 0.170 4.509 4.340 -0.002 0.000 0.234 280 L C -0.092 176.755 176.870 -0.038 0.000 1.350 280 L CA -0.568 54.227 54.840 -0.075 0.000 1.202 280 L CB -0.563 41.460 42.059 -0.060 0.000 1.583 280 L HN 0.012 nan 8.230 nan 0.000 0.456 281 L N 2.272 123.499 121.223 0.007 0.000 2.499 281 L HA 0.196 4.534 4.340 -0.002 0.000 0.273 281 L C -1.950 174.935 176.870 0.024 0.000 1.195 281 L CA -0.849 54.004 54.840 0.021 0.000 0.882 281 L CB 0.158 42.293 42.059 0.127 0.000 1.133 281 L HN -0.002 nan 8.230 nan 0.000 0.483 282 P HA 0.029 nan 4.420 nan 0.000 0.266 282 P C -0.046 177.265 177.300 0.019 0.000 1.195 282 P CA 0.304 63.308 63.100 -0.159 0.000 0.768 282 P CB 0.781 32.243 31.700 -0.398 0.000 0.838 283 A N 2.985 125.837 122.820 0.054 0.000 2.024 283 A HA -0.191 4.128 4.320 -0.002 0.000 0.220 283 A C 2.040 179.520 177.584 -0.173 0.000 1.164 283 A CA 2.114 54.047 52.037 -0.173 0.000 0.643 283 A CB -1.546 17.345 19.000 -0.181 0.000 0.806 283 A HN 0.608 nan 8.150 nan 0.000 0.451 284 S N -0.742 114.887 115.700 -0.118 0.000 2.500 284 S HA -0.155 4.313 4.470 -0.002 0.000 0.239 284 S C 1.436 175.966 174.600 -0.117 0.000 0.989 284 S CA 1.247 59.381 58.200 -0.110 0.000 0.951 284 S CB -0.325 62.817 63.200 -0.097 0.000 0.759 284 S HN 0.730 nan 8.310 nan 0.000 0.523 285 Q N -0.172 119.562 119.800 -0.109 0.000 2.282 285 Q HA 0.376 4.714 4.340 -0.002 0.000 0.206 285 Q C 1.440 177.383 176.000 -0.095 0.000 0.878 285 Q CA -0.141 55.604 55.803 -0.097 0.000 0.944 285 Q CB -0.031 28.675 28.738 -0.052 0.000 1.100 285 Q HN 0.582 nan 8.270 nan 0.000 0.509 286 I N 0.658 121.150 120.570 -0.129 0.000 2.113 286 I HA -0.316 3.852 4.170 -0.002 0.000 0.238 286 I C 2.148 178.140 176.117 -0.208 0.000 1.070 286 I CA 1.497 62.708 61.300 -0.149 0.000 1.332 286 I CB -0.190 37.670 38.000 -0.233 0.000 1.044 286 I HN 0.214 nan 8.210 nan 0.000 0.402 287 I N 0.540 120.985 120.570 -0.209 0.000 2.163 287 I HA -0.203 3.965 4.170 -0.002 0.000 0.243 287 I C -0.442 175.464 176.117 -0.351 0.000 1.085 287 I CA 1.680 62.779 61.300 -0.334 0.000 1.347 287 I CB -1.624 36.306 38.000 -0.116 0.000 1.044 287 I HN 0.165 nan 8.210 nan 0.000 0.408 288 P HA -0.109 nan 4.420 nan 0.000 0.217 288 P C 1.644 178.927 177.300 -0.028 0.000 1.150 288 P CA 1.492 64.521 63.100 -0.117 0.000 0.832 288 P CB -0.067 31.402 31.700 -0.385 0.000 0.787 289 T N -0.547 113.954 114.554 -0.089 0.000 2.708 289 T HA -0.141 4.207 4.350 -0.002 0.000 0.266 289 T C 1.896 176.541 174.700 -0.091 0.000 1.037 289 T CA 1.701 63.791 62.100 -0.016 0.000 1.146 289 T CB -0.982 67.891 68.868 0.008 0.000 0.865 289 T HN 0.028 nan 8.240 nan 0.000 0.435 290 A N 1.428 124.061 122.820 -0.311 0.000 1.877 290 A HA -0.193 4.125 4.320 -0.002 0.000 0.216 290 A C 2.294 179.598 177.584 -0.468 0.000 1.186 290 A CA 1.687 53.447 52.037 -0.462 0.000 0.620 290 A CB -0.735 17.722 19.000 -0.904 0.000 0.822 290 A HN 0.561 nan 8.150 nan 0.000 0.443 291 Q N -0.324 119.048 119.800 -0.712 0.000 2.045 291 Q HA -0.265 4.074 4.340 -0.002 0.000 0.206 291 Q C 2.165 178.191 176.000 0.043 0.000 0.991 291 Q CA 1.980 57.589 55.803 -0.324 0.000 0.851 291 Q CB -0.356 28.319 28.738 -0.106 0.000 0.911 291 Q HN 0.967 nan 8.270 nan 0.000 0.418 292 E N -0.044 120.188 120.200 0.054 0.000 2.106 292 E HA -0.143 4.205 4.350 -0.002 0.000 0.192 292 E C 1.785 178.418 176.600 0.055 0.000 0.984 292 E CA 1.591 58.022 56.400 0.052 0.000 0.806 292 E CB -0.322 29.452 29.700 0.123 0.000 0.750 292 E HN 0.134 nan 8.360 nan 0.000 0.458 293 T N 0.938 115.557 114.554 0.107 0.000 2.788 293 T HA -0.192 4.157 4.350 -0.002 0.000 0.268 293 T C 1.202 176.015 174.700 0.188 0.000 1.044 293 T CA 1.226 63.393 62.100 0.112 0.000 1.139 293 T CB -0.557 68.393 68.868 0.137 0.000 0.867 293 T HN 0.448 nan 8.240 nan 0.000 0.454 294 W N 1.970 123.349 121.300 0.131 0.000 2.338 294 W HA -0.156 4.503 4.660 -0.003 0.000 0.304 294 W C 1.498 177.966 176.519 -0.084 0.000 1.212 294 W CA 0.766 58.100 57.345 -0.018 0.000 1.264 294 W CB -0.362 29.192 29.460 0.157 0.000 1.142 294 W HN 0.225 nan 8.180 nan 0.000 0.512 295 L N 0.831 121.885 121.223 -0.282 0.000 2.079 295 L HA -0.162 4.176 4.340 -0.002 0.000 0.210 295 L C 2.807 179.462 176.870 -0.359 0.000 1.081 295 L CA 1.630 56.213 54.840 -0.427 0.000 0.752 295 L CB -1.613 40.318 42.059 -0.214 0.000 0.896 295 L HN 0.117 nan 8.230 nan 0.000 0.433 296 G N -0.427 108.255 108.800 -0.196 0.000 2.404 296 G HA2 -0.162 3.796 3.960 -0.002 0.000 0.215 296 G HA3 -0.162 3.796 3.960 -0.002 0.000 0.215 296 G C 1.604 176.464 174.900 -0.066 0.000 1.174 296 G CA 0.758 45.811 45.100 -0.079 0.000 0.780 296 G HN 0.176 nan 8.290 nan 0.000 0.537 297 V N 0.755 120.572 119.914 -0.161 0.000 2.343 297 V HA -0.116 4.002 4.120 -0.002 0.000 0.247 297 V C 2.674 178.586 176.094 -0.304 0.000 1.051 297 V CA 1.527 63.737 62.300 -0.149 0.000 1.036 297 V CB -0.418 31.320 31.823 -0.141 0.000 0.654 297 V HN 0.339 nan 8.190 nan 0.000 0.451 298 L N 0.238 121.021 121.223 -0.733 0.000 2.012 298 L HA -0.164 4.174 4.340 -0.002 0.000 0.210 298 L C 2.465 179.125 176.870 -0.350 0.000 1.073 298 L CA 2.508 56.883 54.840 -0.776 0.000 0.748 298 L CB -1.181 40.138 42.059 -1.233 0.000 0.891 298 L HN 0.349 nan 8.230 nan 0.000 0.431 299 T N 0.098 114.473 114.554 -0.298 0.000 2.699 299 T HA -0.206 4.143 4.350 -0.002 0.000 0.268 299 T C 1.971 176.621 174.700 -0.084 0.000 1.036 299 T CA 2.155 64.164 62.100 -0.152 0.000 1.147 299 T CB -0.364 68.395 68.868 -0.181 0.000 0.862 299 T HN 0.363 nan 8.240 nan 0.000 0.446 300 I N 0.585 121.070 120.570 -0.141 0.000 2.252 300 I HA -0.154 4.015 4.170 -0.002 0.000 0.245 300 I C 2.524 178.602 176.117 -0.064 0.000 1.102 300 I CA 1.224 62.451 61.300 -0.123 0.000 1.385 300 I CB -0.400 37.563 38.000 -0.061 0.000 1.064 300 I HN 0.260 nan 8.210 nan 0.000 0.414 301 M N 0.168 119.740 119.600 -0.047 0.000 2.108 301 M HA -0.229 4.250 4.480 -0.002 0.000 0.261 301 M C 2.119 178.383 176.300 -0.059 0.000 1.066 301 M CA 1.874 57.156 55.300 -0.030 0.000 1.107 301 M CB -0.622 31.975 32.600 -0.005 0.000 1.356 301 M HN 0.206 nan 8.290 nan 0.000 0.406 302 E N -0.490 119.679 120.200 -0.052 0.000 2.110 302 E HA -0.208 4.140 4.350 -0.002 0.000 0.193 302 E C 1.662 178.193 176.600 -0.116 0.000 0.988 302 E CA 1.239 57.597 56.400 -0.071 0.000 0.804 302 E CB -0.276 29.383 29.700 -0.068 0.000 0.745 302 E HN 0.609 nan 8.360 nan 0.000 0.458 303 H N -0.714 118.237 119.070 -0.200 0.000 2.547 303 H HA 0.035 4.590 4.556 -0.002 0.000 0.272 303 H C 1.727 176.802 175.328 -0.423 0.000 0.989 303 H CA 1.248 57.152 56.048 -0.238 0.000 1.214 303 H CB 0.244 29.877 29.762 -0.215 0.000 1.389 303 H HN 0.025 nan 8.280 nan 0.000 0.577 304 T N -1.196 113.150 114.554 -0.346 0.000 2.939 304 T HA -0.054 4.295 4.350 -0.002 0.000 0.254 304 T C 2.116 176.756 174.700 -0.100 0.000 1.041 304 T CA 0.838 62.707 62.100 -0.385 0.000 1.142 304 T CB -0.287 68.443 68.868 -0.230 0.000 0.874 304 T HN 0.199 nan 8.240 nan 0.000 0.452 305 V N 2.319 122.186 119.914 -0.077 0.000 2.809 305 V HA -0.017 4.102 4.120 -0.002 0.000 0.256 305 V C 1.516 177.588 176.094 -0.036 0.000 1.080 305 V CA 1.415 63.691 62.300 -0.039 0.000 1.102 305 V CB -0.436 31.358 31.823 -0.048 0.000 0.705 305 V HN 0.408 nan 8.190 nan 0.000 0.475 306 N N 0.342 119.005 118.700 -0.062 0.000 2.322 306 N HA 0.122 4.861 4.740 -0.002 0.000 0.181 306 N C 0.140 175.643 175.510 -0.012 0.000 1.088 306 N CA 0.211 53.229 53.050 -0.053 0.000 0.885 306 N CB 0.257 38.682 38.487 -0.104 0.000 1.013 306 N HN 0.550 nan 8.380 nan 0.000 0.472 307 N N 0.000 118.713 118.700 0.021 0.000 1.763 307 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 307 N CA 0.000 53.120 53.050 0.117 0.000 0.885 307 N CB 0.000 38.592 38.487 0.175 0.000 1.341 307 N HN 0.000 nan 8.380 nan 0.000 0.667