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 1u05_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSKLIVPQWP LPKGVAACSS TRIGGVSLPP YDSLNLGAHC GDNPDHVEEN DATA SEQUENCE RKRLFAAGNL PSKPVWLEQV HGKDVLKLTG EPYASKRADA SYSNTPGTVC DATA SEQUENCE AVMTADCLPV LFCNRAGTEV AAVHAGWRGL CAGVLEETVS CFADKPENIL DATA SEQUENCE AWLGPAIGPR AFEVGAEVRE AFMAVDAKAS AAFIQHGDKY LADIYQLARQ DATA SEQUENCE RLANVGVEQI FGGDRCTYTE NETFFSYRRD KTTGRMASFI WLI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 S N 2.616 118.311 115.700 -0.007 0.000 3.696 2 S HA -0.102 4.369 4.470 0.002 0.000 0.302 2 S C -0.318 174.292 174.600 0.016 0.000 1.182 2 S CA 1.152 59.356 58.200 0.006 0.000 0.857 2 S CB -1.001 62.202 63.200 0.005 0.000 0.960 2 S HN 0.819 nan 8.310 nan 0.000 0.559 3 K N 0.538 120.939 120.400 0.002 0.000 2.438 3 K HA -0.022 4.299 4.320 0.002 0.000 0.270 3 K C -0.209 176.412 176.600 0.034 0.000 1.095 3 K CA 0.354 56.642 56.287 0.003 0.000 1.174 3 K CB 0.106 32.590 32.500 -0.026 0.000 0.830 3 K HN 0.269 nan 8.250 nan 0.000 0.487 4 L N 5.595 126.845 121.223 0.045 0.000 2.305 4 L HA 0.354 4.695 4.340 0.002 0.000 0.284 4 L C -0.445 176.469 176.870 0.073 0.000 1.013 4 L CA -0.463 54.424 54.840 0.078 0.000 0.819 4 L CB 1.230 43.333 42.059 0.073 0.000 1.227 4 L HN 0.477 nan 8.230 nan 0.000 0.417 5 I N 5.142 125.780 120.570 0.114 0.000 2.471 5 I HA 0.185 4.356 4.170 0.002 0.000 0.286 5 I C -0.333 175.788 176.117 0.007 0.000 1.079 5 I CA -0.251 61.112 61.300 0.107 0.000 1.398 5 I CB 1.027 39.166 38.000 0.232 0.000 1.403 5 I HN 0.217 nan 8.210 nan 0.000 0.530 6 V N 8.682 128.552 119.914 -0.073 0.000 2.370 6 V HA 0.282 4.403 4.120 0.002 0.000 0.283 6 V C -2.104 173.723 176.094 -0.446 0.000 1.023 6 V CA -1.817 60.357 62.300 -0.209 0.000 0.857 6 V CB 1.406 33.160 31.823 -0.116 0.000 0.985 6 V HN 0.596 nan 8.190 nan 0.000 0.443 7 P HA 0.080 nan 4.420 nan 0.000 0.264 7 P C -0.577 176.304 177.300 -0.699 0.000 1.193 7 P CA -0.060 62.019 63.100 -1.701 0.000 0.763 7 P CB 0.286 30.387 31.700 -2.665 0.000 0.810 8 Q N 3.885 123.517 119.800 -0.281 0.000 2.490 8 Q HA 0.277 4.618 4.340 0.002 0.000 0.226 8 Q C -0.511 175.505 176.000 0.026 0.000 1.132 8 Q CA 0.131 55.919 55.803 -0.026 0.000 0.928 8 Q CB 0.154 28.938 28.738 0.076 0.000 1.299 8 Q HN 0.527 nan 8.270 nan 0.000 0.528 9 W N 1.525 122.604 121.300 -0.369 0.000 2.989 9 W HA 0.456 5.117 4.660 0.001 0.000 0.344 9 W C -3.054 173.144 176.519 -0.534 0.000 1.233 9 W CA -2.325 54.556 57.345 -0.773 0.000 1.187 9 W CB -0.698 28.281 29.460 -0.802 0.000 1.443 9 W HN 0.121 nan 8.180 nan 0.000 0.573 10 P HA 0.134 nan 4.420 nan 0.000 0.244 10 P C 0.120 177.062 177.300 -0.597 0.000 1.723 10 P CA 0.015 62.858 63.100 -0.427 0.000 1.110 10 P CB -0.429 31.096 31.700 -0.293 0.000 1.972 11 L N 4.430 125.318 121.223 -0.558 0.000 2.615 11 L HA 0.139 4.480 4.340 0.002 0.000 0.271 11 L C -1.916 174.739 176.870 -0.358 0.000 1.183 11 L CA -1.186 53.325 54.840 -0.549 0.000 0.933 11 L CB -0.613 41.314 42.059 -0.220 0.000 1.199 11 L HN 0.187 nan 8.230 nan 0.000 0.487 12 P HA 0.131 nan 4.420 nan 0.000 0.272 12 P C 0.375 177.575 177.300 -0.166 0.000 1.240 12 P CA -0.426 62.538 63.100 -0.227 0.000 0.791 12 P CB 0.597 32.170 31.700 -0.211 0.000 0.978 13 K N 0.758 121.088 120.400 -0.117 0.000 1.990 13 K HA -0.157 4.164 4.320 0.002 0.000 0.225 13 K C 1.717 178.266 176.600 -0.085 0.000 1.053 13 K CA 2.115 58.350 56.287 -0.086 0.000 0.982 13 K CB -1.124 31.340 32.500 -0.061 0.000 0.734 13 K HN 0.643 nan 8.250 nan 0.000 0.448 14 G N 0.880 109.635 108.800 -0.075 0.000 3.424 14 G HA2 0.262 4.223 3.960 0.002 0.000 0.263 14 G HA3 0.262 4.223 3.960 0.002 0.000 0.263 14 G C -0.407 174.433 174.900 -0.100 0.000 1.310 14 G CA -0.224 44.838 45.100 -0.063 0.000 1.089 14 G HN -0.004 nan 8.290 nan 0.000 0.534 15 V N -0.110 119.708 119.914 -0.160 0.000 2.735 15 V HA 0.849 4.970 4.120 0.002 0.000 0.310 15 V C -0.131 175.748 176.094 -0.358 0.000 1.061 15 V CA -0.849 61.304 62.300 -0.245 0.000 0.913 15 V CB 1.660 33.362 31.823 -0.202 0.000 1.005 15 V HN 0.380 nan 8.190 nan 0.000 0.428 16 A N 2.852 125.261 122.820 -0.685 0.000 2.449 16 A HA 1.039 5.360 4.320 0.002 0.000 0.302 16 A C -0.616 176.304 177.584 -1.106 0.000 1.048 16 A CA -0.167 51.353 52.037 -0.861 0.000 0.708 16 A CB 1.996 20.409 19.000 -0.979 0.000 1.274 16 A HN 1.731 nan 8.150 nan 0.000 0.410 17 A N 0.084 122.542 122.820 -0.602 0.000 2.572 17 A HA 0.855 5.176 4.320 0.002 0.000 0.295 17 A C -0.465 177.021 177.584 -0.163 0.000 1.072 17 A CA -0.014 51.817 52.037 -0.343 0.000 0.691 17 A CB 0.832 19.741 19.000 -0.152 0.000 1.291 17 A HN 2.623 nan 8.150 nan 0.000 0.404 18 C N -0.535 118.800 119.300 0.059 0.000 3.239 18 C HA 0.932 5.393 4.460 0.002 0.000 0.317 18 C C -0.526 174.636 174.990 0.286 0.000 1.310 18 C CA -0.538 58.556 59.018 0.126 0.000 1.371 18 C CB 1.036 28.907 27.740 0.218 0.000 1.714 18 C HN 1.475 nan 8.230 nan 0.000 0.473 19 S N 1.135 116.985 115.700 0.250 0.000 2.614 19 S HA 0.802 5.273 4.470 0.002 0.000 0.288 19 S C -0.130 174.684 174.600 0.356 0.000 1.137 19 S CA 0.173 58.583 58.200 0.351 0.000 0.992 19 S CB 1.497 64.908 63.200 0.352 0.000 1.026 19 S HN 1.849 nan 8.310 nan 0.000 0.486 20 S N 2.877 118.831 115.700 0.424 0.000 2.655 20 S HA 0.817 5.288 4.470 0.002 0.000 0.265 20 S C 0.255 175.052 174.600 0.329 0.000 1.240 20 S CA -0.166 58.249 58.200 0.357 0.000 0.986 20 S CB 1.138 64.586 63.200 0.413 0.000 0.985 20 S HN 1.006 nan 8.310 nan 0.000 0.562 21 T N -2.613 112.070 114.554 0.216 0.000 2.865 21 T HA 0.492 4.843 4.350 0.002 0.000 0.294 21 T C 0.720 175.391 174.700 -0.047 0.000 1.119 21 T CA -1.021 61.139 62.100 0.100 0.000 1.007 21 T CB 1.363 70.192 68.868 -0.064 0.000 1.225 21 T HN 0.841 nan 8.240 nan 0.000 0.515 22 R N 0.274 120.571 120.500 -0.337 0.000 2.316 22 R HA 0.240 4.581 4.340 0.002 0.000 0.202 22 R C 0.430 176.585 176.300 -0.240 0.000 1.029 22 R CA 0.296 56.033 56.100 -0.605 0.000 1.018 22 R CB -0.646 28.866 30.300 -1.313 0.000 0.888 22 R HN 0.619 nan 8.270 nan 0.000 0.471 23 I N 0.767 121.236 120.570 -0.168 0.000 2.577 23 I HA 0.272 4.443 4.170 0.002 0.000 0.300 23 I C 0.935 177.028 176.117 -0.040 0.000 0.990 23 I CA 0.474 61.715 61.300 -0.098 0.000 1.283 23 I CB 1.573 39.506 38.000 -0.112 0.000 1.411 23 I HN 0.421 nan 8.210 nan 0.000 0.515 24 G N 3.211 111.993 108.800 -0.031 0.000 2.157 24 G HA2 -0.176 3.785 3.960 0.002 0.000 0.248 24 G HA3 -0.176 3.785 3.960 0.002 0.000 0.248 24 G C 0.425 175.316 174.900 -0.013 0.000 0.979 24 G CA -0.017 45.072 45.100 -0.019 0.000 0.650 24 G HN 1.030 nan 8.290 nan 0.000 0.529 25 G N -1.516 107.282 108.800 -0.003 0.000 2.582 25 G HA2 0.578 4.539 3.960 0.002 0.000 0.232 25 G HA3 0.578 4.539 3.960 0.002 0.000 0.232 25 G C 0.929 175.799 174.900 -0.049 0.000 1.458 25 G CA 0.818 45.914 45.100 -0.006 0.000 1.062 25 G HN 1.181 nan 8.290 nan 0.000 0.566 26 V N -1.084 118.774 119.914 -0.094 0.000 3.392 26 V HA 0.319 4.440 4.120 0.002 0.000 0.285 26 V C 0.803 176.637 176.094 -0.434 0.000 1.582 26 V CA 0.379 62.542 62.300 -0.229 0.000 1.034 26 V CB 0.200 31.893 31.823 -0.218 0.000 0.846 26 V HN 0.507 nan 8.190 nan 0.000 0.431 27 S N 1.097 116.668 115.700 -0.215 0.000 2.600 27 S HA 0.602 5.073 4.470 0.002 0.000 0.265 27 S C -0.246 174.344 174.600 -0.016 0.000 1.325 27 S CA -0.060 58.065 58.200 -0.125 0.000 1.002 27 S CB 1.026 64.263 63.200 0.061 0.000 0.921 27 S HN 0.389 nan 8.310 nan 0.000 0.554 28 L N 2.578 123.860 121.223 0.099 0.000 2.313 28 L HA 0.509 4.850 4.340 0.002 0.000 0.268 28 L C -2.124 174.859 176.870 0.188 0.000 1.010 28 L CA -2.681 52.231 54.840 0.120 0.000 0.814 28 L CB 1.222 43.353 42.059 0.119 0.000 1.304 28 L HN 0.392 nan 8.230 nan 0.000 0.441 29 P HA -0.020 nan 4.420 nan 0.000 0.266 29 P C -2.334 174.947 177.300 -0.032 0.000 1.186 29 P CA -0.657 62.461 63.100 0.031 0.000 0.767 29 P CB -0.200 31.506 31.700 0.008 0.000 0.820 30 P HA 0.119 nan 4.420 nan 0.000 0.244 30 P C -0.608 176.445 177.300 -0.411 0.000 1.632 30 P CA 0.258 63.144 63.100 -0.357 0.000 0.944 30 P CB -0.463 30.985 31.700 -0.420 0.000 1.569 31 Y N -0.500 119.827 120.300 0.044 0.000 2.707 31 Y HA 0.114 4.665 4.550 0.002 0.000 0.249 31 Y C 0.700 176.732 175.900 0.220 0.000 1.166 31 Y CA -1.613 56.500 58.100 0.021 0.000 1.184 31 Y CB -0.354 38.025 38.460 -0.135 0.000 1.240 31 Y HN -0.012 nan 8.280 nan 0.000 0.547 32 D N 0.933 121.513 120.400 0.301 0.000 2.836 32 D HA -0.079 4.562 4.640 0.002 0.000 0.220 32 D C 0.522 176.959 176.300 0.227 0.000 1.094 32 D CA 1.453 55.575 54.000 0.203 0.000 0.820 32 D CB 1.024 41.887 40.800 0.106 0.000 1.171 32 D HN 0.301 nan 8.370 nan 0.000 0.507 33 S N 0.215 116.001 115.700 0.145 0.000 3.851 33 S HA -0.289 4.182 4.470 0.002 0.000 0.629 33 S C 0.331 175.019 174.600 0.147 0.000 2.251 33 S CA 0.275 58.522 58.200 0.078 0.000 3.800 33 S CB -1.003 62.209 63.200 0.021 0.000 0.245 33 S HN 0.626 nan 8.310 nan 0.000 0.939 34 L N 3.900 125.221 121.223 0.163 0.000 2.679 34 L HA 0.177 4.518 4.340 0.002 0.000 0.241 34 L C 0.726 177.811 176.870 0.358 0.000 1.441 34 L CA 0.799 55.753 54.840 0.189 0.000 1.181 34 L CB -1.874 40.261 42.059 0.128 0.000 1.451 34 L HN 0.474 nan 8.230 nan 0.000 0.446 35 N N 0.934 119.805 118.700 0.284 0.000 2.458 35 N HA 0.082 4.823 4.740 0.002 0.000 0.270 35 N C 0.731 176.261 175.510 0.033 0.000 1.102 35 N CA -0.438 52.691 53.050 0.131 0.000 0.967 35 N CB 0.745 39.151 38.487 -0.135 0.000 1.078 35 N HN 0.465 nan 8.380 nan 0.000 0.471 36 L N 2.562 123.815 121.223 0.050 0.000 2.513 36 L HA 0.244 4.585 4.340 0.002 0.000 0.222 36 L C 1.448 178.183 176.870 -0.226 0.000 1.096 36 L CA -0.216 54.618 54.840 -0.010 0.000 0.857 36 L CB -0.040 42.121 42.059 0.171 0.000 1.026 36 L HN 0.561 nan 8.230 nan 0.000 0.469 37 G N -0.242 108.413 108.800 -0.242 0.000 2.378 37 G HA2 0.320 4.281 3.960 0.002 0.000 0.255 37 G HA3 0.320 4.281 3.960 0.002 0.000 0.255 37 G C 0.651 175.315 174.900 -0.393 0.000 1.270 37 G CA 0.288 45.187 45.100 -0.334 0.000 0.876 37 G HN 0.259 nan 8.290 nan 0.000 0.521 38 A N 2.352 124.832 122.820 -0.568 0.000 2.348 38 A HA 0.243 4.564 4.320 0.002 0.000 0.224 38 A C 0.881 178.033 177.584 -0.721 0.000 1.227 38 A CA 0.036 51.687 52.037 -0.642 0.000 0.885 38 A CB 0.122 18.694 19.000 -0.713 0.000 0.933 38 A HN 0.696 nan 8.150 nan 0.000 0.506 39 H N -0.869 118.109 119.070 -0.153 0.000 2.505 39 H HA 0.178 4.735 4.556 0.002 0.000 0.260 39 H C 0.467 175.757 175.328 -0.063 0.000 1.168 39 H CA 0.212 56.200 56.048 -0.099 0.000 0.945 39 H CB -0.268 29.441 29.762 -0.090 0.000 1.800 39 H HN 0.588 nan 8.280 nan 0.000 0.586 40 C N -2.417 116.872 119.300 -0.018 0.000 3.255 40 C HA 0.653 5.114 4.460 0.002 0.000 0.282 40 C C 1.676 176.740 174.990 0.124 0.000 1.441 40 C CA -0.061 59.001 59.018 0.074 0.000 1.785 40 C CB -0.500 27.305 27.740 0.108 0.000 2.583 40 C HN 0.620 nan 8.230 nan 0.000 0.615 41 G N 1.257 110.058 108.800 0.000 0.000 2.141 41 G HA2 -0.186 3.775 3.960 0.002 0.000 0.242 41 G HA3 -0.186 3.775 3.960 0.002 0.000 0.242 41 G C -0.357 174.459 174.900 -0.140 0.000 0.982 41 G CA 0.460 45.574 45.100 0.023 0.000 0.662 41 G HN 0.639 nan 8.290 nan 0.000 0.527 42 D N -0.073 120.003 120.400 -0.540 0.000 2.411 42 D HA 0.376 5.017 4.640 0.002 0.000 0.251 42 D C 0.634 176.738 176.300 -0.327 0.000 1.201 42 D CA -0.579 52.946 54.000 -0.791 0.000 0.996 42 D CB 0.436 40.592 40.800 -1.073 0.000 1.101 42 D HN 0.123 nan 8.370 nan 0.000 0.504 43 N N 1.046 119.613 118.700 -0.222 0.000 2.402 43 N HA 0.135 4.876 4.740 0.002 0.000 0.252 43 N C -1.799 173.606 175.510 -0.175 0.000 1.118 43 N CA -1.463 51.480 53.050 -0.179 0.000 0.945 43 N CB 1.121 39.459 38.487 -0.249 0.000 1.147 43 N HN 0.120 nan 8.380 nan 0.000 0.495 44 P HA -0.232 nan 4.420 nan 0.000 0.218 44 P C 0.229 177.466 177.300 -0.105 0.000 1.154 44 P CA 1.449 64.470 63.100 -0.133 0.000 0.872 44 P CB 0.376 32.011 31.700 -0.108 0.000 0.790 45 D N -1.300 119.025 120.400 -0.125 0.000 2.144 45 D HA -0.147 4.494 4.640 0.002 0.000 0.200 45 D C 2.092 178.380 176.300 -0.020 0.000 0.978 45 D CA 1.049 54.993 54.000 -0.093 0.000 0.833 45 D CB -0.739 39.980 40.800 -0.134 0.000 0.961 45 D HN 0.466 nan 8.370 nan 0.000 0.470 46 H N -0.119 118.905 119.070 -0.078 0.000 2.357 46 H HA -0.036 4.521 4.556 0.002 0.000 0.301 46 H C 2.295 177.567 175.328 -0.094 0.000 1.082 46 H CA 0.476 56.479 56.048 -0.075 0.000 1.342 46 H CB 0.385 30.103 29.762 -0.073 0.000 1.389 46 H HN -0.079 nan 8.280 nan 0.000 0.511 47 V N 1.012 120.927 119.914 0.001 0.000 2.407 47 V HA -0.207 3.914 4.120 0.002 0.000 0.248 47 V C 2.332 178.381 176.094 -0.075 0.000 1.055 47 V CA 1.563 63.816 62.300 -0.078 0.000 1.049 47 V CB -0.275 31.454 31.823 -0.156 0.000 0.662 47 V HN 0.456 nan 8.190 nan 0.000 0.455 48 E N 0.079 120.245 120.200 -0.056 0.000 2.110 48 E HA -0.246 4.105 4.350 0.002 0.000 0.193 48 E C 2.253 178.812 176.600 -0.069 0.000 0.988 48 E CA 1.535 57.905 56.400 -0.050 0.000 0.804 48 E CB 0.100 29.781 29.700 -0.031 0.000 0.745 48 E HN 0.687 nan 8.360 nan 0.000 0.458 49 E N 0.785 120.960 120.200 -0.041 0.000 2.112 49 E HA -0.088 4.263 4.350 0.002 0.000 0.190 49 E C 1.674 178.219 176.600 -0.093 0.000 0.979 49 E CA 1.051 57.422 56.400 -0.047 0.000 0.814 49 E CB -0.190 29.516 29.700 0.010 0.000 0.762 49 E HN 0.116 nan 8.360 nan 0.000 0.460 50 N N 0.582 119.234 118.700 -0.081 0.000 2.166 50 N HA -0.116 4.625 4.740 0.002 0.000 0.186 50 N C 1.759 177.152 175.510 -0.194 0.000 1.019 50 N CA 1.109 54.107 53.050 -0.086 0.000 0.856 50 N CB -0.219 38.252 38.487 -0.028 0.000 0.993 50 N HN 0.210 nan 8.380 nan 0.000 0.426 51 R N 1.009 121.327 120.500 -0.302 0.000 2.092 51 R HA 0.050 4.391 4.340 0.002 0.000 0.231 51 R C 2.017 177.572 176.300 -1.243 0.000 1.119 51 R CA 0.929 56.574 56.100 -0.759 0.000 0.970 51 R CB -0.013 29.962 30.300 -0.542 0.000 0.864 51 R HN 0.253 nan 8.270 nan 0.000 0.440 52 K N 0.243 120.284 120.400 -0.598 0.000 2.148 52 K HA -0.091 4.230 4.320 0.002 0.000 0.204 52 K C 2.142 178.598 176.600 -0.240 0.000 1.050 52 K CA 1.064 57.136 56.287 -0.359 0.000 0.942 52 K CB -0.007 32.407 32.500 -0.143 0.000 0.724 52 K HN 0.146 nan 8.250 nan 0.000 0.446 53 R N 0.703 121.078 120.500 -0.207 0.000 2.075 53 R HA -0.079 4.262 4.340 0.002 0.000 0.232 53 R C 2.458 178.700 176.300 -0.097 0.000 1.126 53 R CA 0.942 56.975 56.100 -0.111 0.000 0.963 53 R CB -0.411 29.843 30.300 -0.077 0.000 0.858 53 R HN 0.141 nan 8.270 nan 0.000 0.435 54 L N 0.423 121.552 121.223 -0.157 0.000 2.027 54 L HA -0.103 4.238 4.340 0.002 0.000 0.206 54 L C 2.012 178.898 176.870 0.027 0.000 1.074 54 L CA 1.553 56.356 54.840 -0.062 0.000 0.745 54 L CB -0.264 41.776 42.059 -0.031 0.000 0.898 54 L HN 0.099 nan 8.230 nan 0.000 0.433 55 F N -0.344 119.511 119.950 -0.159 0.000 2.161 55 F HA -0.269 4.259 4.527 0.002 0.000 0.300 55 F C 2.520 178.221 175.800 -0.164 0.000 1.089 55 F CA 0.298 58.162 58.000 -0.227 0.000 1.282 55 F CB -0.571 38.321 39.000 -0.180 0.000 1.010 55 F HN 0.306 nan 8.300 nan 0.000 0.485 56 A N 0.503 123.365 122.820 0.070 0.000 1.854 56 A HA -0.030 4.291 4.320 0.002 0.000 0.214 56 A C 2.393 179.990 177.584 0.021 0.000 1.192 56 A CA 1.404 53.456 52.037 0.025 0.000 0.611 56 A CB -1.221 17.783 19.000 0.007 0.000 0.832 56 A HN 0.285 nan 8.150 nan 0.000 0.442 57 A N -0.472 122.358 122.820 0.017 0.000 1.917 57 A HA 0.018 4.339 4.320 0.002 0.000 0.219 57 A C 2.330 179.943 177.584 0.048 0.000 1.182 57 A CA 2.106 54.159 52.037 0.027 0.000 0.633 57 A CB -1.390 17.624 19.000 0.024 0.000 0.819 57 A HN 0.861 nan 8.150 nan 0.000 0.448 58 G N -1.480 107.348 108.800 0.047 0.000 2.650 58 G HA2 -0.047 3.914 3.960 0.002 0.000 0.214 58 G HA3 -0.047 3.914 3.960 0.002 0.000 0.214 58 G C 0.560 175.540 174.900 0.134 0.000 1.136 58 G CA 0.637 45.796 45.100 0.098 0.000 0.789 58 G HN 0.836 nan 8.290 nan 0.000 0.536 59 N N -0.461 118.266 118.700 0.044 0.000 2.725 59 N HA -0.150 4.591 4.740 0.002 0.000 0.251 59 N C -0.199 175.269 175.510 -0.069 0.000 1.031 59 N CA -0.334 52.734 53.050 0.029 0.000 0.720 59 N CB -1.046 37.500 38.487 0.100 0.000 0.930 59 N HN 0.260 nan 8.380 nan 0.000 0.543 60 L N 0.193 121.216 121.223 -0.335 0.000 2.371 60 L HA 0.304 4.645 4.340 0.002 0.000 0.272 60 L C -0.519 176.007 176.870 -0.574 0.000 1.124 60 L CA -1.537 52.790 54.840 -0.855 0.000 0.816 60 L CB 0.293 41.733 42.059 -1.032 0.000 1.129 60 L HN 0.077 nan 8.230 nan 0.000 0.448 61 P HA -0.075 nan 4.420 nan 0.000 0.220 61 P C 0.255 177.372 177.300 -0.305 0.000 1.148 61 P CA 0.837 63.730 63.100 -0.345 0.000 0.803 61 P CB 0.396 31.927 31.700 -0.283 0.000 0.782 62 S N -2.372 113.080 115.700 -0.414 0.000 2.688 62 S HA 0.433 4.904 4.470 0.002 0.000 0.275 62 S C -0.690 173.633 174.600 -0.461 0.000 1.175 62 S CA -1.129 56.874 58.200 -0.328 0.000 0.818 62 S CB 1.573 64.627 63.200 -0.244 0.000 1.157 62 S HN -0.181 nan 8.310 nan 0.000 0.482 63 K N 1.911 122.085 120.400 -0.378 0.000 2.326 63 K HA 0.345 4.666 4.320 0.002 0.000 0.275 63 K C -2.355 173.911 176.600 -0.557 0.000 1.018 63 K CA -1.468 54.504 56.287 -0.525 0.000 0.962 63 K CB 0.015 32.384 32.500 -0.220 0.000 0.953 63 K HN 0.467 nan 8.250 nan 0.000 0.475 64 P HA -0.001 nan 4.420 nan 0.000 0.269 64 P C -0.323 176.589 177.300 -0.647 0.000 1.215 64 P CA -0.255 62.413 63.100 -0.720 0.000 0.780 64 P CB 0.548 31.681 31.700 -0.945 0.000 0.898 65 V N 2.830 122.483 119.914 -0.435 0.000 2.222 65 V HA 0.081 4.202 4.120 0.002 0.000 0.253 65 V C 0.381 176.370 176.094 -0.174 0.000 1.210 65 V CA -0.556 61.605 62.300 -0.233 0.000 1.079 65 V CB -1.589 30.160 31.823 -0.124 0.000 1.265 65 V HN 0.522 nan 8.190 nan 0.000 0.494 66 W N 3.861 125.177 121.300 0.027 0.000 2.295 66 W HA 0.272 4.933 4.660 0.001 0.000 0.335 66 W C 0.460 176.978 176.519 -0.002 0.000 1.351 66 W CA -0.360 57.001 57.345 0.026 0.000 1.273 66 W CB 0.253 29.751 29.460 0.064 0.000 1.214 66 W HN 0.353 nan 8.180 nan 0.000 0.563 67 L N 2.168 123.547 121.223 0.260 0.000 2.440 67 L HA 0.348 4.690 4.340 0.002 0.000 0.262 67 L C 0.399 177.326 176.870 0.095 0.000 1.072 67 L CA -1.043 53.863 54.840 0.110 0.000 0.798 67 L CB 0.654 42.745 42.059 0.054 0.000 1.307 67 L HN 0.328 nan 8.230 nan 0.000 0.475 68 E N 1.102 121.323 120.200 0.034 0.000 2.167 68 E HA 0.172 4.523 4.350 0.002 0.000 0.247 68 E C -1.077 175.510 176.600 -0.022 0.000 0.961 68 E CA -0.277 56.124 56.400 0.001 0.000 0.797 68 E CB 0.898 30.593 29.700 -0.008 0.000 1.182 68 E HN 0.407 nan 8.360 nan 0.000 0.437 69 Q N 1.120 120.883 119.800 -0.061 0.000 2.271 69 Q HA 0.038 4.379 4.340 0.002 0.000 0.273 69 Q C 0.855 176.824 176.000 -0.052 0.000 1.051 69 Q CA -0.008 55.723 55.803 -0.120 0.000 0.901 69 Q CB 0.876 29.385 28.738 -0.382 0.000 1.174 69 Q HN 0.407 nan 8.270 nan 0.000 0.385 70 V N -0.733 119.191 119.914 0.017 0.000 3.276 70 V HA 0.197 4.318 4.120 0.002 0.000 0.319 70 V C -0.343 175.872 176.094 0.203 0.000 1.427 70 V CA -0.372 61.986 62.300 0.097 0.000 1.102 70 V CB -0.531 31.316 31.823 0.041 0.000 1.020 70 V HN 1.015 nan 8.190 nan 0.000 0.456 71 H N 0.062 119.181 119.070 0.082 0.000 2.862 71 H HA -0.123 4.434 4.556 0.001 0.000 0.290 71 H C 1.251 176.552 175.328 -0.044 0.000 1.211 71 H CA 0.954 57.038 56.048 0.059 0.000 1.140 71 H CB -1.417 28.342 29.762 -0.005 0.000 1.341 71 H HN 0.782 nan 8.280 nan 0.000 0.392 72 G N 0.284 109.110 108.800 0.042 0.000 2.829 72 G HA2 0.459 4.420 3.960 0.002 0.000 0.173 72 G HA3 0.459 4.420 3.960 0.002 0.000 0.173 72 G C 0.573 175.463 174.900 -0.018 0.000 1.476 72 G CA -0.106 44.991 45.100 -0.005 0.000 1.072 72 G HN 0.355 nan 8.290 nan 0.000 0.577 73 K N -0.544 119.851 120.400 -0.009 0.000 2.684 73 K HA 0.292 4.613 4.320 0.002 0.000 0.189 73 K C -1.030 175.580 176.600 0.017 0.000 1.154 73 K CA -0.453 55.835 56.287 0.000 0.000 1.109 73 K CB 0.763 33.257 32.500 -0.011 0.000 0.826 73 K HN 0.139 nan 8.250 nan 0.000 0.501 74 D N 1.673 122.083 120.400 0.017 0.000 2.302 74 D HA 0.171 4.812 4.640 0.002 0.000 0.248 74 D C -0.366 175.954 176.300 0.034 0.000 1.094 74 D CA -0.214 53.798 54.000 0.020 0.000 0.897 74 D CB 2.199 43.006 40.800 0.012 0.000 1.200 74 D HN -0.091 nan 8.370 nan 0.000 0.429 75 V N 2.864 122.799 119.914 0.036 0.000 2.459 75 V HA 0.280 4.401 4.120 0.002 0.000 0.295 75 V C -0.101 176.012 176.094 0.031 0.000 1.029 75 V CA -0.891 61.441 62.300 0.053 0.000 0.874 75 V CB 1.826 33.692 31.823 0.072 0.000 0.985 75 V HN 0.313 nan 8.190 nan 0.000 0.438 76 L N 5.552 126.788 121.223 0.023 0.000 2.287 76 L HA 0.515 4.856 4.340 0.002 0.000 0.287 76 L C 0.050 176.930 176.870 0.017 0.000 1.022 76 L CA -0.015 54.812 54.840 -0.022 0.000 0.814 76 L CB 1.001 42.990 42.059 -0.117 0.000 1.217 76 L HN 0.537 nan 8.230 nan 0.000 0.420 77 K N 6.413 126.849 120.400 0.059 0.000 2.312 77 K HA 0.335 4.656 4.320 0.002 0.000 0.287 77 K C -0.793 175.909 176.600 0.171 0.000 1.062 77 K CA -0.245 56.137 56.287 0.158 0.000 0.934 77 K CB 0.709 33.289 32.500 0.135 0.000 1.027 77 K HN 0.598 nan 8.250 nan 0.000 0.478 78 L N 4.483 125.804 121.223 0.163 0.000 2.387 78 L HA 0.081 4.422 4.340 0.002 0.000 0.267 78 L C 1.053 178.087 176.870 0.274 0.000 1.197 78 L CA -0.186 54.796 54.840 0.235 0.000 1.070 78 L CB -0.414 41.707 42.059 0.103 0.000 1.349 78 L HN 0.810 nan 8.230 nan 0.000 0.422 79 T N -2.673 112.074 114.554 0.321 0.000 3.000 79 T HA 0.257 4.608 4.350 0.002 0.000 0.248 79 T C 0.840 175.550 174.700 0.016 0.000 1.034 79 T CA 0.262 62.444 62.100 0.137 0.000 1.060 79 T CB 0.812 69.744 68.868 0.107 0.000 0.983 79 T HN 0.490 nan 8.240 nan 0.000 0.482 80 G N 0.915 109.625 108.800 -0.149 0.000 2.659 80 G HA2 0.437 4.398 3.960 0.002 0.000 0.291 80 G HA3 0.437 4.398 3.960 0.002 0.000 0.291 80 G C 0.020 174.395 174.900 -0.874 0.000 1.379 80 G CA -0.475 44.422 45.100 -0.339 0.000 1.254 80 G HN -0.063 nan 8.290 nan 0.000 0.590 81 E N 1.607 121.500 120.200 -0.512 0.000 2.197 81 E HA -0.107 4.244 4.350 0.002 0.000 0.205 81 E C -1.176 175.107 176.600 -0.528 0.000 1.029 81 E CA 1.242 57.381 56.400 -0.435 0.000 0.828 81 E CB -0.883 28.764 29.700 -0.088 0.000 0.737 81 E HN 0.405 nan 8.360 nan 0.000 0.464 82 P HA 0.034 nan 4.420 nan 0.000 0.267 82 P C -1.193 175.921 177.300 -0.310 0.000 1.328 82 P CA 0.453 63.412 63.100 -0.235 0.000 0.990 82 P CB -0.317 31.292 31.700 -0.153 0.000 1.168 83 Y N 1.104 121.413 120.300 0.015 0.000 2.377 83 Y HA 0.448 4.999 4.550 0.002 0.000 0.339 83 Y C 1.648 177.558 175.900 0.017 0.000 1.011 83 Y CA -0.930 57.181 58.100 0.018 0.000 1.093 83 Y CB 1.456 39.930 38.460 0.023 0.000 1.201 83 Y HN 0.293 nan 8.280 nan 0.000 0.455 84 A N 2.028 124.956 122.820 0.181 0.000 1.849 84 A HA -0.107 4.214 4.320 0.002 0.000 0.217 84 A C 1.019 178.663 177.584 0.100 0.000 1.202 84 A CA 2.055 54.155 52.037 0.105 0.000 0.629 84 A CB -0.503 18.546 19.000 0.081 0.000 0.834 84 A HN 0.512 nan 8.150 nan 0.000 0.447 85 S N -3.484 112.276 115.700 0.100 0.000 2.595 85 S HA 0.568 5.039 4.470 0.002 0.000 0.281 85 S C 0.046 174.668 174.600 0.037 0.000 1.117 85 S CA -0.387 57.851 58.200 0.063 0.000 0.873 85 S CB 1.873 65.095 63.200 0.036 0.000 1.108 85 S HN 0.315 nan 8.310 nan 0.000 0.477 86 K N 0.926 121.338 120.400 0.020 0.000 2.358 86 K HA 0.307 4.628 4.320 0.002 0.000 0.200 86 K C 0.064 176.656 176.600 -0.014 0.000 1.030 86 K CA -0.055 56.222 56.287 -0.017 0.000 1.097 86 K CB 0.232 32.743 32.500 0.018 0.000 0.862 86 K HN 0.470 nan 8.250 nan 0.000 0.534 87 R N 1.248 121.747 120.500 -0.002 0.000 2.457 87 R HA 0.194 4.535 4.340 0.002 0.000 0.335 87 R C -0.725 175.573 176.300 -0.003 0.000 1.003 87 R CA 0.254 56.353 56.100 -0.001 0.000 1.003 87 R CB 0.649 30.950 30.300 0.002 0.000 0.950 87 R HN 0.191 nan 8.270 nan 0.000 0.428 88 A N 2.196 125.016 122.820 0.000 0.000 2.544 88 A HA 0.252 4.573 4.320 0.002 0.000 0.291 88 A C -0.980 176.619 177.584 0.025 0.000 1.055 88 A CA -0.856 51.187 52.037 0.010 0.000 0.651 88 A CB 1.385 20.384 19.000 -0.001 0.000 1.296 88 A HN 0.633 nan 8.150 nan 0.000 0.431 89 D N -0.214 120.215 120.400 0.049 0.000 2.527 89 D HA 0.462 5.103 4.640 0.002 0.000 0.224 89 D C 0.091 176.454 176.300 0.104 0.000 1.217 89 D CA 1.085 55.141 54.000 0.093 0.000 0.819 89 D CB 1.297 42.167 40.800 0.116 0.000 1.061 89 D HN 0.917 nan 8.370 nan 0.000 0.515 90 A N 0.788 123.661 122.820 0.088 0.000 2.594 90 A HA 0.655 4.976 4.320 0.002 0.000 0.295 90 A C -0.793 176.854 177.584 0.104 0.000 1.071 90 A CA -0.533 51.577 52.037 0.121 0.000 0.685 90 A CB 1.830 20.921 19.000 0.151 0.000 1.285 90 A HN -0.003 nan 8.150 nan 0.000 0.405 91 S N 0.086 115.867 115.700 0.134 0.000 2.564 91 S HA 0.792 5.263 4.470 0.002 0.000 0.274 91 S C -1.106 173.610 174.600 0.193 0.000 1.124 91 S CA -0.600 57.666 58.200 0.109 0.000 0.869 91 S CB 1.432 64.652 63.200 0.034 0.000 1.105 91 S HN 1.722 nan 8.310 nan 0.000 0.472 92 Y N 0.910 121.220 120.300 0.017 0.000 2.512 92 Y HA 0.758 5.309 4.550 0.001 0.000 0.348 92 Y C -0.765 175.107 175.900 -0.046 0.000 0.990 92 Y CA -0.315 57.770 58.100 -0.024 0.000 1.033 92 Y CB 2.098 40.512 38.460 -0.077 0.000 1.259 92 Y HN 1.028 nan 8.280 nan 0.000 0.461 93 S N 2.940 118.127 115.700 -0.856 0.000 2.533 93 S HA 0.338 4.809 4.470 0.002 0.000 0.271 93 S C -1.263 172.905 174.600 -0.721 0.000 1.143 93 S CA -0.551 57.313 58.200 -0.560 0.000 0.891 93 S CB 0.744 63.824 63.200 -0.200 0.000 1.105 93 S HN 0.892 nan 8.310 nan 0.000 0.468 94 N N 1.201 119.671 118.700 -0.384 0.000 2.184 94 N HA 0.183 4.924 4.740 0.002 0.000 0.234 94 N C -0.729 174.723 175.510 -0.097 0.000 1.282 94 N CA -0.241 52.665 53.050 -0.240 0.000 0.877 94 N CB 0.693 39.110 38.487 -0.117 0.000 1.184 94 N HN 0.355 nan 8.380 nan 0.000 0.510 95 T N 2.472 116.981 114.554 -0.075 0.000 2.749 95 T HA 0.445 4.796 4.350 0.002 0.000 0.287 95 T C -2.719 171.975 174.700 -0.009 0.000 0.970 95 T CA -1.173 60.912 62.100 -0.025 0.000 0.980 95 T CB 1.892 70.757 68.868 -0.005 0.000 0.924 95 T HN 0.002 nan 8.240 nan 0.000 0.456 96 P HA 0.299 nan 4.420 nan 0.000 0.269 96 P C 1.132 178.451 177.300 0.031 0.000 1.209 96 P CA 0.714 63.834 63.100 0.034 0.000 0.776 96 P CB 0.528 32.244 31.700 0.027 0.000 0.876 97 G N 1.368 110.205 108.800 0.062 0.000 2.336 97 G HA2 -0.231 3.730 3.960 0.002 0.000 0.233 97 G HA3 -0.231 3.730 3.960 0.002 0.000 0.233 97 G C 0.286 175.146 174.900 -0.066 0.000 1.053 97 G CA 0.126 45.217 45.100 -0.015 0.000 0.625 97 G HN 0.606 nan 8.290 nan 0.000 0.511 98 T N 1.932 116.478 114.554 -0.014 0.000 2.799 98 T HA 0.454 4.805 4.350 0.002 0.000 0.296 98 T C 0.348 175.048 174.700 0.000 0.000 0.947 98 T CA 0.144 62.227 62.100 -0.028 0.000 1.141 98 T CB 2.091 70.958 68.868 -0.002 0.000 0.891 98 T HN 0.523 nan 8.240 nan 0.000 0.533 99 V N 4.200 124.059 119.914 -0.092 0.000 2.348 99 V HA 0.162 4.283 4.120 0.002 0.000 0.270 99 V C 0.521 176.603 176.094 -0.020 0.000 1.037 99 V CA -0.900 61.370 62.300 -0.049 0.000 0.872 99 V CB 0.539 32.187 31.823 -0.291 0.000 1.002 99 V HN 1.035 nan 8.190 nan 0.000 0.464 100 C N 5.355 124.710 119.300 0.091 0.000 2.499 100 C HA 0.784 5.245 4.460 0.002 0.000 0.386 100 C C 0.756 175.755 174.990 0.014 0.000 1.293 100 C CA -0.291 58.752 59.018 0.042 0.000 1.884 100 C CB -0.423 27.372 27.740 0.093 0.000 2.509 100 C HN 1.005 nan 8.230 nan 0.000 0.566 101 A N 3.034 125.780 122.820 -0.123 0.000 2.515 101 A HA 0.863 5.184 4.320 0.002 0.000 0.298 101 A C -0.869 176.629 177.584 -0.142 0.000 1.059 101 A CA -0.430 51.422 52.037 -0.308 0.000 0.698 101 A CB 1.319 19.919 19.000 -0.667 0.000 1.289 101 A HN 1.374 nan 8.150 nan 0.000 0.404 102 V N -0.510 119.332 119.914 -0.120 0.000 2.577 102 V HA 0.749 4.870 4.120 0.002 0.000 0.303 102 V C -0.349 175.791 176.094 0.078 0.000 1.042 102 V CA -0.638 61.689 62.300 0.044 0.000 0.872 102 V CB 1.417 33.277 31.823 0.062 0.000 0.998 102 V HN 1.018 nan 8.190 nan 0.000 0.423 103 M N 5.519 125.187 119.600 0.114 0.000 2.108 103 M HA 0.684 5.165 4.480 0.002 0.000 0.354 103 M C 0.110 176.396 176.300 -0.023 0.000 1.229 103 M CA 0.284 55.611 55.300 0.046 0.000 1.081 103 M CB 1.146 33.696 32.600 -0.083 0.000 1.606 103 M HN 1.176 nan 8.290 nan 0.000 0.467 104 T N 1.479 116.067 114.554 0.057 0.000 2.778 104 T HA 0.910 5.261 4.350 0.002 0.000 0.293 104 T C -0.700 174.078 174.700 0.130 0.000 1.144 104 T CA -0.444 61.709 62.100 0.089 0.000 1.010 104 T CB 1.960 70.893 68.868 0.109 0.000 1.325 104 T HN 0.762 nan 8.240 nan 0.000 0.515 105 A N 0.598 123.501 122.820 0.139 0.000 3.192 105 A HA 0.586 4.907 4.320 0.002 0.000 0.225 105 A C 0.056 177.745 177.584 0.175 0.000 1.208 105 A CA -0.036 52.120 52.037 0.198 0.000 1.176 105 A CB -0.685 18.461 19.000 0.243 0.000 1.318 105 A HN 0.756 nan 8.150 nan 0.000 0.804 106 D N -1.574 118.872 120.400 0.075 0.000 1.576 106 D HA -0.129 4.512 4.640 0.002 0.000 0.261 106 D C 0.417 176.648 176.300 -0.116 0.000 0.548 106 D CA 0.980 54.980 54.000 0.000 0.000 1.130 106 D CB -1.323 39.529 40.800 0.085 0.000 1.454 106 D HN 0.537 nan 8.370 nan 0.000 0.804 107 C N 2.141 121.420 119.300 -0.036 0.000 2.665 107 C HA 0.281 4.742 4.460 0.002 0.000 0.416 107 C C 0.993 175.886 174.990 -0.161 0.000 1.305 107 C CA -0.331 58.624 59.018 -0.104 0.000 1.903 107 C CB -0.547 27.189 27.740 -0.006 0.000 2.704 107 C HN 0.372 nan 8.230 nan 0.000 0.629 108 L N 6.481 127.559 121.223 -0.241 0.000 2.433 108 L HA 0.327 4.668 4.340 0.002 0.000 0.275 108 L C -2.308 174.464 176.870 -0.162 0.000 1.128 108 L CA -0.771 53.926 54.840 -0.239 0.000 0.875 108 L CB 0.085 41.983 42.059 -0.269 0.000 1.171 108 L HN 0.447 nan 8.230 nan 0.000 0.463 109 P HA 0.428 nan 4.420 nan 0.000 0.294 109 P C -1.544 175.674 177.300 -0.137 0.000 1.294 109 P CA -0.428 62.626 63.100 -0.075 0.000 0.827 109 P CB 1.756 33.439 31.700 -0.028 0.000 0.992 110 V N 3.937 123.789 119.914 -0.103 0.000 2.668 110 V HA 0.364 4.485 4.120 0.002 0.000 0.304 110 V C -0.290 175.722 176.094 -0.136 0.000 1.071 110 V CA -0.527 61.649 62.300 -0.206 0.000 0.894 110 V CB 1.778 33.399 31.823 -0.337 0.000 1.008 110 V HN 0.367 nan 8.190 nan 0.000 0.425 111 L N 4.472 125.689 121.223 -0.009 0.000 2.325 111 L HA 0.704 5.045 4.340 0.002 0.000 0.278 111 L C -1.043 175.908 176.870 0.135 0.000 1.023 111 L CA -0.308 54.610 54.840 0.130 0.000 0.811 111 L CB 1.689 43.865 42.059 0.194 0.000 1.249 111 L HN 0.437 nan 8.230 nan 0.000 0.431 112 F N 1.203 121.416 119.950 0.438 0.000 2.593 112 F HA 0.725 5.253 4.527 0.001 0.000 0.320 112 F C 0.037 176.130 175.800 0.488 0.000 1.060 112 F CA -0.923 57.346 58.000 0.448 0.000 0.940 112 F CB 2.094 41.326 39.000 0.386 0.000 1.268 112 F HN 0.637 nan 8.300 nan 0.000 0.475 113 C N 0.946 120.619 119.300 0.622 0.000 3.275 113 C HA 0.594 5.055 4.460 0.002 0.000 0.345 113 C C -1.613 173.539 174.990 0.271 0.000 1.257 113 C CA -1.226 58.046 59.018 0.423 0.000 1.203 113 C CB 0.999 28.826 27.740 0.144 0.000 1.492 113 C HN 0.908 nan 8.230 nan 0.000 0.484 114 N N 0.955 119.810 118.700 0.258 0.000 2.472 114 N HA 0.428 5.169 4.740 0.002 0.000 0.289 114 N C 0.465 175.989 175.510 0.024 0.000 1.156 114 N CA -0.716 52.422 53.050 0.146 0.000 0.940 114 N CB 0.975 39.592 38.487 0.216 0.000 1.200 114 N HN 0.859 nan 8.380 nan 0.000 0.511 115 R N 0.183 120.683 120.500 0.000 0.000 2.152 115 R HA -0.071 4.270 4.340 0.002 0.000 0.232 115 R C 1.833 178.110 176.300 -0.039 0.000 1.117 115 R CA 1.700 57.776 56.100 -0.041 0.000 0.981 115 R CB -0.424 29.863 30.300 -0.022 0.000 0.870 115 R HN 0.765 nan 8.270 nan 0.000 0.451 116 A N -0.031 122.784 122.820 -0.007 0.000 1.898 116 A HA 0.057 4.378 4.320 0.002 0.000 0.216 116 A C 1.611 179.179 177.584 -0.026 0.000 1.181 116 A CA 1.463 53.494 52.037 -0.009 0.000 0.620 116 A CB -0.412 18.595 19.000 0.012 0.000 0.819 116 A HN 0.445 nan 8.150 nan 0.000 0.442 117 G N -2.115 106.671 108.800 -0.024 0.000 2.145 117 G HA2 -0.154 3.807 3.960 0.002 0.000 0.176 117 G HA3 -0.154 3.807 3.960 0.002 0.000 0.176 117 G C 0.577 175.458 174.900 -0.030 0.000 1.013 117 G CA 1.104 46.177 45.100 -0.045 0.000 0.689 117 G HN 1.381 nan 8.290 nan 0.000 0.506 118 T N -3.000 111.548 114.554 -0.011 0.000 3.010 118 T HA 0.513 4.864 4.350 0.002 0.000 0.257 118 T C 0.352 175.013 174.700 -0.065 0.000 1.020 118 T CA 0.719 62.805 62.100 -0.023 0.000 0.938 118 T CB 0.731 69.598 68.868 -0.002 0.000 1.049 118 T HN 0.508 nan 8.240 nan 0.000 0.522 119 E N 1.075 121.239 120.200 -0.059 0.000 2.308 119 E HA 0.611 4.962 4.350 0.002 0.000 0.275 119 E C -1.248 175.274 176.600 -0.130 0.000 0.890 119 E CA -1.194 55.063 56.400 -0.238 0.000 0.754 119 E CB 3.129 32.673 29.700 -0.259 0.000 1.207 119 E HN 0.251 nan 8.360 nan 0.000 0.426 120 V N -1.830 117.889 119.914 -0.326 0.000 3.159 120 V HA 1.024 5.145 4.120 0.002 0.000 0.308 120 V C -1.150 174.950 176.094 0.009 0.000 1.190 120 V CA -0.848 61.466 62.300 0.024 0.000 1.037 120 V CB 1.711 33.562 31.823 0.048 0.000 1.060 120 V HN 0.900 nan 8.190 nan 0.000 0.437 121 A N 0.814 123.861 122.820 0.378 0.000 2.605 121 A HA 1.036 5.357 4.320 0.002 0.000 0.294 121 A C -0.615 177.217 177.584 0.414 0.000 1.062 121 A CA -0.213 52.076 52.037 0.420 0.000 0.682 121 A CB 1.399 20.829 19.000 0.718 0.000 1.278 121 A HN 2.624 nan 8.150 nan 0.000 0.410 122 A N 0.479 123.473 122.820 0.290 0.000 2.386 122 A HA 0.832 5.153 4.320 0.002 0.000 0.311 122 A C -1.127 176.571 177.584 0.190 0.000 1.068 122 A CA -0.586 51.571 52.037 0.200 0.000 0.743 122 A CB 1.577 20.646 19.000 0.114 0.000 1.258 122 A HN 1.695 nan 8.150 nan 0.000 0.429 123 V N 3.031 123.026 119.914 0.136 0.000 2.686 123 V HA 0.313 4.434 4.120 0.002 0.000 0.306 123 V C -0.549 175.592 176.094 0.078 0.000 1.065 123 V CA -0.566 61.808 62.300 0.124 0.000 0.894 123 V CB 1.839 33.751 31.823 0.149 0.000 1.004 123 V HN 0.995 nan 8.190 nan 0.000 0.424 124 H N 4.860 123.921 119.070 -0.017 0.000 2.741 124 H HA 0.618 5.175 4.556 0.002 0.000 0.282 124 H C -0.296 174.983 175.328 -0.081 0.000 1.122 124 H CA -0.318 55.688 56.048 -0.070 0.000 1.293 124 H CB 1.319 31.016 29.762 -0.108 0.000 1.415 124 H HN 0.773 nan 8.280 nan 0.000 0.472 125 A N 5.182 127.779 122.820 -0.371 0.000 2.621 125 A HA 0.413 4.734 4.320 0.002 0.000 0.329 125 A C 0.899 178.272 177.584 -0.352 0.000 1.458 125 A CA -0.130 51.721 52.037 -0.311 0.000 1.052 125 A CB -0.190 18.737 19.000 -0.122 0.000 1.142 125 A HN 0.843 nan 8.150 nan 0.000 0.523 126 G N 1.006 109.536 108.800 -0.451 0.000 2.651 126 G HA2 0.283 4.244 3.960 0.002 0.000 0.260 126 G HA3 0.283 4.244 3.960 0.002 0.000 0.260 126 G C 0.975 175.914 174.900 0.065 0.000 1.216 126 G CA -0.057 44.959 45.100 -0.140 0.000 0.913 126 G HN 1.002 nan 8.290 nan 0.000 0.535 127 W N 0.353 121.748 121.300 0.159 0.000 2.374 127 W HA -0.069 4.593 4.660 0.002 0.000 0.288 127 W C 1.720 178.358 176.519 0.198 0.000 1.218 127 W CA 0.467 58.005 57.345 0.321 0.000 1.245 127 W CB -0.297 29.480 29.460 0.530 0.000 1.126 127 W HN 0.507 nan 8.180 nan 0.000 0.545 128 R N 0.803 120.884 120.500 -0.698 0.000 2.066 128 R HA -0.044 4.297 4.340 0.002 0.000 0.232 128 R C 2.884 178.997 176.300 -0.311 0.000 1.131 128 R CA 1.746 57.368 56.100 -0.796 0.000 0.955 128 R CB -1.114 28.679 30.300 -0.846 0.000 0.851 128 R HN 0.319 nan 8.270 nan 0.000 0.432 129 G N 1.209 109.896 108.800 -0.188 0.000 2.422 129 G HA2 -0.212 3.749 3.960 0.002 0.000 0.218 129 G HA3 -0.212 3.749 3.960 0.002 0.000 0.218 129 G C 1.355 176.238 174.900 -0.028 0.000 1.140 129 G CA 0.142 45.184 45.100 -0.097 0.000 0.775 129 G HN 0.131 nan 8.290 nan 0.000 0.545 130 L N 0.526 121.771 121.223 0.037 0.000 2.005 130 L HA 0.008 4.349 4.340 0.002 0.000 0.207 130 L C 2.785 179.749 176.870 0.156 0.000 1.072 130 L CA 1.865 56.797 54.840 0.154 0.000 0.744 130 L CB -1.031 41.210 42.059 0.303 0.000 0.895 130 L HN 0.239 nan 8.230 nan 0.000 0.433 131 C N -0.257 119.060 119.300 0.029 0.000 2.432 131 C HA -0.094 4.367 4.460 0.002 0.000 0.277 131 C C 2.912 177.822 174.990 -0.133 0.000 1.249 131 C CA 0.874 59.723 59.018 -0.281 0.000 1.725 131 C CB -1.382 25.922 27.740 -0.726 0.000 2.028 131 C HN 0.673 nan 8.230 nan 0.000 0.477 132 A N -0.933 121.816 122.820 -0.119 0.000 2.216 132 A HA 0.344 4.665 4.320 0.002 0.000 0.214 132 A C 1.458 179.026 177.584 -0.027 0.000 1.160 132 A CA 1.510 53.499 52.037 -0.079 0.000 0.725 132 A CB -1.093 17.852 19.000 -0.092 0.000 0.784 132 A HN 1.777 nan 8.150 nan 0.000 0.472 133 G N -1.483 107.320 108.800 0.005 0.000 2.452 133 G HA2 -0.112 3.849 3.960 0.002 0.000 0.275 133 G HA3 -0.112 3.849 3.960 0.002 0.000 0.275 133 G C 0.532 175.457 174.900 0.041 0.000 1.131 133 G CA 0.347 45.469 45.100 0.037 0.000 1.031 133 G HN 1.076 nan 8.290 nan 0.000 0.511 134 V N 0.500 120.444 119.914 0.050 0.000 2.788 134 V HA 0.153 4.274 4.120 0.002 0.000 0.251 134 V C 2.479 178.640 176.094 0.112 0.000 1.068 134 V CA 2.159 64.496 62.300 0.061 0.000 1.090 134 V CB -0.121 31.726 31.823 0.040 0.000 0.710 134 V HN 0.579 nan 8.190 nan 0.000 0.467 135 L N -0.311 120.992 121.223 0.134 0.000 2.072 135 L HA -0.085 4.256 4.340 0.002 0.000 0.205 135 L C 2.540 179.493 176.870 0.139 0.000 1.079 135 L CA 1.609 56.578 54.840 0.215 0.000 0.752 135 L CB -0.540 41.653 42.059 0.223 0.000 0.906 135 L HN 0.311 nan 8.230 nan 0.000 0.436 136 E N 0.006 120.256 120.200 0.084 0.000 2.077 136 E HA -0.188 4.163 4.350 0.002 0.000 0.193 136 E C 2.173 178.783 176.600 0.017 0.000 0.989 136 E CA 0.856 57.276 56.400 0.034 0.000 0.800 136 E CB -0.043 29.677 29.700 0.032 0.000 0.746 136 E HN 0.306 nan 8.360 nan 0.000 0.452 137 E N 0.075 120.297 120.200 0.036 0.000 2.110 137 E HA -0.123 4.228 4.350 0.002 0.000 0.193 137 E C 2.115 178.740 176.600 0.041 0.000 0.988 137 E CA 1.319 57.736 56.400 0.029 0.000 0.804 137 E CB -0.269 29.451 29.700 0.033 0.000 0.745 137 E HN 0.276 nan 8.360 nan 0.000 0.458 138 T N 1.153 115.758 114.554 0.085 0.000 2.777 138 T HA -0.085 4.266 4.350 0.002 0.000 0.266 138 T C 2.196 176.949 174.700 0.088 0.000 1.040 138 T CA 1.109 63.298 62.100 0.148 0.000 1.141 138 T CB -0.207 68.840 68.868 0.297 0.000 0.868 138 T HN -0.033 nan 8.240 nan 0.000 0.444 139 V N 2.461 122.307 119.914 -0.112 0.000 2.295 139 V HA -0.151 3.970 4.120 0.002 0.000 0.246 139 V C 2.613 178.684 176.094 -0.039 0.000 1.049 139 V CA 1.931 64.068 62.300 -0.272 0.000 1.024 139 V CB -0.983 30.633 31.823 -0.345 0.000 0.648 139 V HN 0.657 nan 8.190 nan 0.000 0.447 140 S N -1.786 113.898 115.700 -0.028 0.000 2.723 140 S HA -0.126 4.345 4.470 0.002 0.000 0.231 140 S C 1.433 176.011 174.600 -0.037 0.000 0.967 140 S CA 0.982 59.169 58.200 -0.020 0.000 0.958 140 S CB -0.992 62.194 63.200 -0.023 0.000 0.778 140 S HN 0.574 nan 8.310 nan 0.000 0.537 141 C N -0.115 119.169 119.300 -0.028 0.000 2.912 141 C HA 0.471 4.932 4.460 0.002 0.000 0.274 141 C C 0.459 175.192 174.990 -0.428 0.000 1.248 141 C CA -0.787 58.064 59.018 -0.279 0.000 1.694 141 C CB -1.183 26.332 27.740 -0.374 0.000 2.024 141 C HN 0.627 nan 8.230 nan 0.000 0.605 142 F N 0.590 120.400 119.950 -0.233 0.000 2.427 142 F HA 0.376 4.905 4.527 0.003 0.000 0.352 142 F C 1.374 177.147 175.800 -0.044 0.000 1.100 142 F CA -0.123 57.856 58.000 -0.035 0.000 1.191 142 F CB 0.925 39.934 39.000 0.016 0.000 1.128 142 F HN 0.145 nan 8.300 nan 0.000 0.533 143 A N 1.866 124.769 122.820 0.138 0.000 2.016 143 A HA -0.080 4.241 4.320 0.002 0.000 0.217 143 A C 1.049 178.699 177.584 0.109 0.000 1.162 143 A CA 0.619 52.706 52.037 0.084 0.000 0.662 143 A CB -0.353 18.685 19.000 0.064 0.000 0.812 143 A HN 0.683 nan 8.150 nan 0.000 0.450 144 D N 0.243 120.750 120.400 0.178 0.000 2.398 144 D HA 0.197 4.838 4.640 0.002 0.000 0.247 144 D C -0.246 176.111 176.300 0.095 0.000 1.227 144 D CA 0.067 54.150 54.000 0.137 0.000 0.980 144 D CB 0.527 41.436 40.800 0.181 0.000 1.106 144 D HN -0.104 nan 8.370 nan 0.000 0.493 145 K N 1.504 121.933 120.400 0.048 0.000 2.143 145 K HA 0.240 4.561 4.320 0.002 0.000 0.272 145 K C -1.644 174.942 176.600 -0.022 0.000 1.001 145 K CA -1.880 54.414 56.287 0.011 0.000 0.915 145 K CB 0.841 33.346 32.500 0.009 0.000 1.047 145 K HN 0.134 nan 8.250 nan 0.000 0.458 146 P HA -0.298 nan 4.420 nan 0.000 0.218 146 P C 0.950 178.217 177.300 -0.055 0.000 1.152 146 P CA 1.717 64.762 63.100 -0.091 0.000 0.857 146 P CB 0.214 31.871 31.700 -0.073 0.000 0.787 147 E N -0.809 119.376 120.200 -0.027 0.000 2.114 147 E HA -0.241 4.110 4.350 0.002 0.000 0.199 147 E C 1.221 177.820 176.600 -0.003 0.000 1.008 147 E CA 1.381 57.774 56.400 -0.011 0.000 0.810 147 E CB -1.022 28.677 29.700 -0.003 0.000 0.739 147 E HN 0.269 nan 8.360 nan 0.000 0.456 148 N N 0.422 119.120 118.700 -0.003 0.000 2.336 148 N HA 0.169 4.910 4.740 0.002 0.000 0.189 148 N C -0.051 175.462 175.510 0.006 0.000 1.113 148 N CA 0.271 53.327 53.050 0.010 0.000 0.858 148 N CB 0.455 38.955 38.487 0.023 0.000 0.970 148 N HN 0.266 nan 8.380 nan 0.000 0.471 149 I N 1.646 122.196 120.570 -0.033 0.000 2.365 149 I HA 0.189 4.361 4.170 0.002 0.000 0.291 149 I C -0.040 176.122 176.117 0.074 0.000 1.004 149 I CA -0.470 60.792 61.300 -0.064 0.000 1.311 149 I CB 1.129 38.942 38.000 -0.311 0.000 1.401 149 I HN -0.278 nan 8.210 nan 0.000 0.491 150 L N 6.287 127.609 121.223 0.165 0.000 2.309 150 L HA 0.736 5.077 4.340 0.002 0.000 0.282 150 L C -0.026 177.205 176.870 0.601 0.000 1.036 150 L CA -0.424 54.614 54.840 0.330 0.000 0.806 150 L CB 1.606 43.722 42.059 0.095 0.000 1.220 150 L HN 0.655 nan 8.230 nan 0.000 0.429 151 A N 3.555 126.759 122.820 0.639 0.000 2.374 151 A HA 0.584 4.905 4.320 0.002 0.000 0.305 151 A C -1.682 176.185 177.584 0.473 0.000 1.053 151 A CA -0.478 51.834 52.037 0.459 0.000 0.726 151 A CB 1.343 20.491 19.000 0.248 0.000 1.229 151 A HN 0.788 nan 8.150 nan 0.000 0.431 152 W N 5.196 126.497 121.300 0.002 0.000 2.532 152 W HA 0.614 5.275 4.660 0.002 0.000 0.321 152 W C -2.434 173.951 176.519 -0.223 0.000 1.037 152 W CA -1.001 56.221 57.345 -0.204 0.000 1.220 152 W CB 0.990 29.945 29.460 -0.842 0.000 1.361 152 W HN 0.521 nan 8.180 nan 0.000 0.468 153 L N 6.799 127.538 121.223 -0.807 0.000 2.255 153 L HA 0.442 4.783 4.340 0.002 0.000 0.289 153 L C 1.105 177.159 176.870 -1.359 0.000 1.046 153 L CA -0.451 53.923 54.840 -0.778 0.000 0.816 153 L CB 0.757 42.617 42.059 -0.330 0.000 1.197 153 L HN 0.576 nan 8.230 nan 0.000 0.427 154 G N 3.549 111.725 108.800 -1.040 0.000 2.580 154 G HA2 0.403 4.364 3.960 0.002 0.000 0.278 154 G HA3 0.403 4.364 3.960 0.002 0.000 0.278 154 G C -2.512 172.169 174.900 -0.365 0.000 1.212 154 G CA -1.172 43.502 45.100 -0.710 0.000 0.939 154 G HN 0.361 nan 8.290 nan 0.000 0.513 155 P HA 0.300 nan 4.420 nan 0.000 0.263 155 P C -0.407 176.702 177.300 -0.318 0.000 1.195 155 P CA 0.335 63.193 63.100 -0.404 0.000 0.762 155 P CB 1.080 32.169 31.700 -1.019 0.000 0.799 156 A N 4.255 126.971 122.820 -0.172 0.000 2.564 156 A HA 0.532 4.853 4.320 0.002 0.000 0.288 156 A C -0.566 176.913 177.584 -0.174 0.000 1.164 156 A CA -1.046 50.850 52.037 -0.235 0.000 0.712 156 A CB 1.034 19.783 19.000 -0.418 0.000 1.303 156 A HN 0.561 nan 8.150 nan 0.000 0.418 157 I N 2.022 122.466 120.570 -0.210 0.000 2.581 157 I HA 0.360 4.531 4.170 0.002 0.000 0.285 157 I C 1.046 177.076 176.117 -0.144 0.000 1.129 157 I CA 0.367 61.604 61.300 -0.104 0.000 1.397 157 I CB 0.089 38.019 38.000 -0.118 0.000 1.399 157 I HN 0.775 nan 8.210 nan 0.000 0.537 158 G N 7.820 116.629 108.800 0.016 0.000 2.631 158 G HA2 0.145 4.106 3.960 0.002 0.000 0.271 158 G HA3 0.145 4.106 3.960 0.002 0.000 0.271 158 G C -1.588 173.334 174.900 0.036 0.000 1.302 158 G CA -0.582 44.569 45.100 0.084 0.000 1.002 158 G HN 0.629 nan 8.290 nan 0.000 0.519 159 P HA -0.013 nan 4.420 nan 0.000 0.230 159 P C 0.995 178.264 177.300 -0.052 0.000 1.158 159 P CA 0.764 63.856 63.100 -0.013 0.000 0.769 159 P CB 0.304 31.997 31.700 -0.011 0.000 0.807 160 R N -0.907 119.565 120.500 -0.047 0.000 2.362 160 R HA 0.386 4.727 4.340 0.002 0.000 0.227 160 R C 1.556 177.759 176.300 -0.162 0.000 0.905 160 R CA 0.492 56.534 56.100 -0.096 0.000 1.067 160 R CB 0.354 30.622 30.300 -0.053 0.000 1.078 160 R HN 0.125 nan 8.270 nan 0.000 0.516 161 A N -0.166 122.558 122.820 -0.160 0.000 2.295 161 A HA 0.124 4.445 4.320 0.002 0.000 0.193 161 A C -0.117 177.357 177.584 -0.184 0.000 1.512 161 A CA -0.378 51.459 52.037 -0.334 0.000 1.103 161 A CB 0.362 19.039 19.000 -0.538 0.000 1.331 161 A HN 0.191 nan 8.150 nan 0.000 0.501 162 F N 3.050 122.864 119.950 -0.226 0.000 2.566 162 F HA 0.394 4.922 4.527 0.001 0.000 0.349 162 F C 0.326 176.048 175.800 -0.130 0.000 1.245 162 F CA -1.174 56.731 58.000 -0.159 0.000 1.169 162 F CB -0.500 38.407 39.000 -0.156 0.000 1.470 162 F HN 0.307 nan 8.300 nan 0.000 0.634 163 E N 4.697 124.834 120.200 -0.106 0.000 2.227 163 E HA 0.536 4.887 4.350 0.002 0.000 0.282 163 E C -1.193 175.254 176.600 -0.256 0.000 1.015 163 E CA -0.542 55.757 56.400 -0.168 0.000 0.823 163 E CB 1.366 31.036 29.700 -0.050 0.000 1.081 163 E HN 0.457 nan 8.360 nan 0.000 0.396 164 V N 0.779 120.539 119.914 -0.256 0.000 3.078 164 V HA 0.807 4.928 4.120 0.002 0.000 0.311 164 V C 0.249 176.284 176.094 -0.097 0.000 1.138 164 V CA -0.573 61.564 62.300 -0.272 0.000 1.007 164 V CB 1.339 32.848 31.823 -0.523 0.000 1.045 164 V HN 0.700 nan 8.190 nan 0.000 0.432 165 G N 0.130 108.859 108.800 -0.119 0.000 2.616 165 G HA2 0.526 4.487 3.960 0.002 0.000 0.268 165 G HA3 0.526 4.487 3.960 0.002 0.000 0.268 165 G C 1.045 175.913 174.900 -0.052 0.000 1.213 165 G CA -0.182 44.891 45.100 -0.045 0.000 0.926 165 G HN 1.725 nan 8.290 nan 0.000 0.523 166 A N -0.309 122.519 122.820 0.012 0.000 1.978 166 A HA -0.096 4.225 4.320 0.002 0.000 0.220 166 A C 2.205 179.688 177.584 -0.167 0.000 1.170 166 A CA 2.097 54.118 52.037 -0.027 0.000 0.636 166 A CB -0.451 18.573 19.000 0.039 0.000 0.810 166 A HN 0.796 nan 8.150 nan 0.000 0.448 167 E N 0.631 120.759 120.200 -0.120 0.000 2.038 167 E HA -0.187 4.164 4.350 0.002 0.000 0.195 167 E C 1.944 178.427 176.600 -0.195 0.000 1.000 167 E CA 1.951 58.287 56.400 -0.106 0.000 0.803 167 E CB -1.294 28.392 29.700 -0.024 0.000 0.750 167 E HN 0.339 nan 8.360 nan 0.000 0.448 168 V N 2.167 121.864 119.914 -0.362 0.000 2.231 168 V HA -0.315 3.806 4.120 0.002 0.000 0.248 168 V C 2.969 178.893 176.094 -0.283 0.000 1.054 168 V CA 2.570 64.549 62.300 -0.535 0.000 1.015 168 V CB -0.979 30.393 31.823 -0.751 0.000 0.638 168 V HN 0.300 nan 8.190 nan 0.000 0.444 169 R N 0.119 120.191 120.500 -0.714 0.000 2.094 169 R HA -0.242 4.099 4.340 0.002 0.000 0.239 169 R C 2.340 178.264 176.300 -0.628 0.000 1.137 169 R CA 2.361 57.614 56.100 -1.412 0.000 0.943 169 R CB -0.330 28.891 30.300 -1.798 0.000 0.850 169 R HN 0.676 nan 8.270 nan 0.000 0.433 170 E N -0.120 119.836 120.200 -0.407 0.000 2.051 170 E HA -0.199 4.152 4.350 0.002 0.000 0.192 170 E C 2.045 178.583 176.600 -0.103 0.000 0.991 170 E CA 1.166 57.437 56.400 -0.215 0.000 0.799 170 E CB -0.192 29.416 29.700 -0.154 0.000 0.748 170 E HN 0.515 nan 8.360 nan 0.000 0.449 171 A N 0.941 123.719 122.820 -0.071 0.000 1.892 171 A HA -0.210 4.111 4.320 0.002 0.000 0.218 171 A C 1.944 179.497 177.584 -0.051 0.000 1.188 171 A CA 1.429 53.445 52.037 -0.035 0.000 0.631 171 A CB -0.836 18.187 19.000 0.037 0.000 0.822 171 A HN 0.179 nan 8.150 nan 0.000 0.447 172 F N -0.679 119.287 119.950 0.027 0.000 2.146 172 F HA -0.095 4.433 4.527 0.002 0.000 0.298 172 F C 2.571 178.389 175.800 0.030 0.000 1.096 172 F CA 1.686 59.736 58.000 0.083 0.000 1.275 172 F CB -0.384 38.733 39.000 0.196 0.000 1.008 172 F HN 0.098 nan 8.300 nan 0.000 0.480 173 M N -0.715 118.967 119.600 0.136 0.000 2.296 173 M HA -0.151 4.330 4.480 0.002 0.000 0.265 173 M C 2.407 178.727 176.300 0.034 0.000 1.064 173 M CA 1.286 56.619 55.300 0.055 0.000 1.109 173 M CB -0.539 32.035 32.600 -0.042 0.000 1.396 173 M HN 0.193 nan 8.290 nan 0.000 0.430 174 A N 0.088 122.918 122.820 0.016 0.000 1.883 174 A HA -0.123 4.198 4.320 0.002 0.000 0.217 174 A C 2.165 179.760 177.584 0.018 0.000 1.186 174 A CA 1.821 53.860 52.037 0.003 0.000 0.624 174 A CB -0.978 18.015 19.000 -0.012 0.000 0.822 174 A HN 0.303 nan 8.150 nan 0.000 0.444 175 V N -0.255 119.678 119.914 0.032 0.000 2.515 175 V HA -0.042 4.080 4.120 0.002 0.000 0.250 175 V C 0.557 176.687 176.094 0.060 0.000 1.058 175 V CA 1.825 64.150 62.300 0.040 0.000 1.064 175 V CB -0.633 31.217 31.823 0.045 0.000 0.675 175 V HN 0.690 nan 8.190 nan 0.000 0.461 176 D N -2.032 118.418 120.400 0.083 0.000 2.369 176 D HA 0.390 5.031 4.640 0.002 0.000 0.212 176 D C 0.587 176.932 176.300 0.076 0.000 1.326 176 D CA 0.248 54.294 54.000 0.075 0.000 0.933 176 D CB 1.224 42.077 40.800 0.088 0.000 1.516 176 D HN 0.025 nan 8.370 nan 0.000 0.557 177 A N 4.085 126.933 122.820 0.047 0.000 2.042 177 A HA -0.236 4.085 4.320 0.002 0.000 0.222 177 A C 1.802 179.413 177.584 0.044 0.000 1.167 177 A CA 1.527 53.585 52.037 0.035 0.000 0.649 177 A CB -0.320 18.692 19.000 0.019 0.000 0.809 177 A HN 0.624 nan 8.150 nan 0.000 0.457 178 K N -0.257 120.171 120.400 0.048 0.000 2.281 178 K HA -0.082 4.239 4.320 0.002 0.000 0.203 178 K C 1.800 178.434 176.600 0.058 0.000 1.046 178 K CA 0.933 57.247 56.287 0.044 0.000 0.938 178 K CB -0.355 32.169 32.500 0.039 0.000 0.737 178 K HN 0.473 nan 8.250 nan 0.000 0.458 179 A N 1.419 124.294 122.820 0.093 0.000 2.248 179 A HA -0.088 4.233 4.320 0.002 0.000 0.210 179 A C 2.027 179.721 177.584 0.182 0.000 1.174 179 A CA 1.258 53.374 52.037 0.132 0.000 0.750 179 A CB -0.593 18.549 19.000 0.237 0.000 0.780 179 A HN 0.372 nan 8.150 nan 0.000 0.478 180 S N -0.294 115.473 115.700 0.111 0.000 2.406 180 S HA 0.081 4.552 4.470 0.002 0.000 0.228 180 S C 1.975 176.651 174.600 0.126 0.000 1.020 180 S CA 0.894 59.156 58.200 0.103 0.000 0.965 180 S CB -0.480 62.740 63.200 0.034 0.000 0.798 180 S HN 0.791 nan 8.310 nan 0.000 0.488 181 A N 1.675 124.535 122.820 0.067 0.000 2.019 181 A HA 0.419 4.740 4.320 0.002 0.000 0.219 181 A C 2.262 179.833 177.584 -0.022 0.000 1.164 181 A CA 1.289 53.342 52.037 0.027 0.000 0.644 181 A CB -1.074 17.929 19.000 0.006 0.000 0.805 181 A HN 0.867 nan 8.150 nan 0.000 0.449 182 A N -1.703 121.063 122.820 -0.089 0.000 2.238 182 A HA 0.465 4.786 4.320 0.002 0.000 0.208 182 A C 0.102 177.352 177.584 -0.557 0.000 1.177 182 A CA 0.027 51.867 52.037 -0.328 0.000 0.804 182 A CB -0.354 18.351 19.000 -0.491 0.000 0.823 182 A HN 0.318 nan 8.150 nan 0.000 0.482 183 F N -0.875 119.007 119.950 -0.114 0.000 2.508 183 F HA 0.665 5.192 4.527 0.001 0.000 0.325 183 F C -0.150 175.678 175.800 0.046 0.000 1.090 183 F CA -0.889 57.061 58.000 -0.083 0.000 0.945 183 F CB 1.817 40.681 39.000 -0.228 0.000 1.156 183 F HN -0.135 nan 8.300 nan 0.000 0.463 184 I N 2.893 123.634 120.570 0.285 0.000 2.529 184 I HA 0.181 4.352 4.170 0.002 0.000 0.284 184 I C -0.925 175.305 176.117 0.188 0.000 1.088 184 I CA -0.880 60.542 61.300 0.202 0.000 1.062 184 I CB 1.890 39.930 38.000 0.067 0.000 1.218 184 I HN 0.584 nan 8.210 nan 0.000 0.442 185 Q N 4.496 124.356 119.800 0.100 0.000 2.310 185 Q HA 0.036 4.377 4.340 0.002 0.000 0.315 185 Q C -0.583 175.368 176.000 -0.082 0.000 1.081 185 Q CA 0.532 56.176 55.803 -0.266 0.000 0.981 185 Q CB 0.428 28.944 28.738 -0.370 0.000 1.184 185 Q HN 0.466 nan 8.270 nan 0.000 0.389 186 H N 0.560 119.477 119.070 -0.255 0.000 3.177 186 H HA 0.369 4.926 4.556 0.001 0.000 0.314 186 H C 0.412 175.632 175.328 -0.180 0.000 1.059 186 H CA 0.819 56.774 56.048 -0.156 0.000 1.515 186 H CB 0.533 30.231 29.762 -0.108 0.000 1.672 186 H HN 0.883 nan 8.280 nan 0.000 0.514 187 G N 3.946 112.570 108.800 -0.293 0.000 2.611 187 G HA2 -0.350 3.611 3.960 0.002 0.000 0.301 187 G HA3 -0.350 3.611 3.960 0.002 0.000 0.301 187 G C 0.537 175.301 174.900 -0.227 0.000 1.233 187 G CA 0.498 45.442 45.100 -0.261 0.000 0.993 187 G HN 0.653 nan 8.290 nan 0.000 0.553 188 D N 1.758 122.051 120.400 -0.179 0.000 2.325 188 D HA 0.296 4.937 4.640 0.002 0.000 0.234 188 D C 1.082 177.286 176.300 -0.160 0.000 1.122 188 D CA 0.894 54.801 54.000 -0.155 0.000 0.850 188 D CB 0.314 41.059 40.800 -0.092 0.000 0.921 188 D HN 0.233 nan 8.370 nan 0.000 0.513 189 K N -0.766 119.510 120.400 -0.206 0.000 2.126 189 K HA 0.541 4.862 4.320 0.002 0.000 0.245 189 K C -0.969 175.446 176.600 -0.308 0.000 1.068 189 K CA -0.602 55.612 56.287 -0.122 0.000 0.877 189 K CB 1.087 33.578 32.500 -0.015 0.000 1.406 189 K HN -0.206 nan 8.250 nan 0.000 0.490 190 Y N -0.663 119.631 120.300 -0.009 0.000 2.638 190 Y HA 0.546 5.097 4.550 0.001 0.000 0.339 190 Y C -0.848 175.036 175.900 -0.026 0.000 1.084 190 Y CA -1.006 57.116 58.100 0.036 0.000 1.068 190 Y CB 1.333 39.867 38.460 0.124 0.000 1.294 190 Y HN 0.070 nan 8.280 nan 0.000 0.480 191 L N 2.189 123.485 121.223 0.122 0.000 2.298 191 L HA 0.754 5.095 4.340 0.002 0.000 0.284 191 L C -0.320 176.456 176.870 -0.157 0.000 1.013 191 L CA -0.824 53.972 54.840 -0.073 0.000 0.824 191 L CB 1.119 43.110 42.059 -0.113 0.000 1.221 191 L HN 0.753 nan 8.230 nan 0.000 0.418 192 A N 2.264 124.873 122.820 -0.353 0.000 2.303 192 A HA 0.403 4.724 4.320 0.002 0.000 0.317 192 A C -0.602 176.779 177.584 -0.338 0.000 1.149 192 A CA -0.476 51.170 52.037 -0.653 0.000 0.822 192 A CB 0.870 19.311 19.000 -0.931 0.000 1.131 192 A HN 0.651 nan 8.150 nan 0.000 0.493 193 D N 2.675 122.821 120.400 -0.424 0.000 2.477 193 D HA 0.167 4.808 4.640 0.002 0.000 0.239 193 D C 0.864 177.004 176.300 -0.268 0.000 1.102 193 D CA -0.303 53.563 54.000 -0.223 0.000 0.901 193 D CB 0.608 41.311 40.800 -0.162 0.000 1.026 193 D HN 0.484 nan 8.370 nan 0.000 0.515 194 I N 3.345 123.760 120.570 -0.258 0.000 2.335 194 I HA -0.319 3.852 4.170 0.002 0.000 0.251 194 I C 1.026 176.953 176.117 -0.317 0.000 1.129 194 I CA 1.299 62.410 61.300 -0.315 0.000 1.402 194 I CB 0.146 37.893 38.000 -0.422 0.000 1.069 194 I HN 0.356 nan 8.210 nan 0.000 0.424 195 Y N 0.499 120.709 120.300 -0.151 0.000 2.200 195 Y HA -0.262 4.289 4.550 0.001 0.000 0.290 195 Y C 2.688 178.507 175.900 -0.135 0.000 1.137 195 Y CA 1.457 59.465 58.100 -0.153 0.000 1.163 195 Y CB -0.939 37.427 38.460 -0.158 0.000 0.988 195 Y HN 0.238 nan 8.280 nan 0.000 0.518 196 Q N 0.185 119.991 119.800 0.010 0.000 2.050 196 Q HA -0.180 4.161 4.340 0.002 0.000 0.202 196 Q C 2.166 178.118 176.000 -0.079 0.000 0.980 196 Q CA 1.542 57.316 55.803 -0.049 0.000 0.840 196 Q CB -0.293 28.387 28.738 -0.097 0.000 0.898 196 Q HN 0.507 nan 8.270 nan 0.000 0.424 197 L N -0.237 120.895 121.223 -0.151 0.000 2.083 197 L HA -0.185 4.156 4.340 0.002 0.000 0.209 197 L C 2.495 179.353 176.870 -0.020 0.000 1.083 197 L CA 0.920 55.677 54.840 -0.138 0.000 0.752 197 L CB -0.608 41.261 42.059 -0.318 0.000 0.899 197 L HN 0.254 nan 8.230 nan 0.000 0.433 198 A N 0.375 123.181 122.820 -0.022 0.000 1.877 198 A HA -0.208 4.113 4.320 0.002 0.000 0.216 198 A C 2.377 179.979 177.584 0.029 0.000 1.186 198 A CA 1.483 53.531 52.037 0.017 0.000 0.620 198 A CB -0.483 18.511 19.000 -0.010 0.000 0.822 198 A HN 0.302 nan 8.150 nan 0.000 0.443 199 R N -0.372 120.133 120.500 0.009 0.000 2.103 199 R HA -0.197 4.144 4.340 0.002 0.000 0.242 199 R C 2.537 178.845 176.300 0.013 0.000 1.142 199 R CA 1.873 57.975 56.100 0.003 0.000 0.960 199 R CB -0.425 29.865 30.300 -0.015 0.000 0.858 199 R HN 0.715 nan 8.270 nan 0.000 0.439 200 Q N 0.023 119.832 119.800 0.015 0.000 1.993 200 Q HA -0.131 4.210 4.340 0.002 0.000 0.202 200 Q C 2.176 178.203 176.000 0.045 0.000 0.984 200 Q CA 1.097 56.916 55.803 0.026 0.000 0.837 200 Q CB -0.150 28.606 28.738 0.030 0.000 0.902 200 Q HN 0.243 nan 8.270 nan 0.000 0.423 201 R N 0.794 121.334 120.500 0.067 0.000 2.105 201 R HA -0.090 4.251 4.340 0.002 0.000 0.239 201 R C 2.295 178.637 176.300 0.069 0.000 1.135 201 R CA 1.003 57.152 56.100 0.081 0.000 0.967 201 R CB -0.863 29.504 30.300 0.111 0.000 0.861 201 R HN 0.338 nan 8.270 nan 0.000 0.442 202 L N 0.253 121.519 121.223 0.072 0.000 2.093 202 L HA -0.101 4.240 4.340 0.002 0.000 0.208 202 L C 2.569 179.463 176.870 0.039 0.000 1.085 202 L CA 1.242 56.128 54.840 0.077 0.000 0.755 202 L CB -0.552 41.561 42.059 0.091 0.000 0.904 202 L HN 0.167 nan 8.230 nan 0.000 0.435 203 A N 0.013 122.848 122.820 0.026 0.000 1.929 203 A HA -0.159 4.162 4.320 0.002 0.000 0.216 203 A C 1.933 179.524 177.584 0.013 0.000 1.176 203 A CA 1.337 53.381 52.037 0.012 0.000 0.628 203 A CB -0.452 18.552 19.000 0.006 0.000 0.816 203 A HN 0.400 nan 8.150 nan 0.000 0.444 204 N N 0.217 118.930 118.700 0.022 0.000 2.272 204 N HA -0.111 4.630 4.740 0.002 0.000 0.185 204 N C 1.187 176.704 175.510 0.011 0.000 1.014 204 N CA 1.580 54.642 53.050 0.020 0.000 0.870 204 N CB -0.265 38.241 38.487 0.031 0.000 0.975 204 N HN 0.308 nan 8.380 nan 0.000 0.433 205 V N -0.987 118.932 119.914 0.008 0.000 3.647 205 V HA 0.298 4.419 4.120 0.002 0.000 0.279 205 V C 1.334 177.416 176.094 -0.020 0.000 1.314 205 V CA 0.534 62.829 62.300 -0.009 0.000 1.125 205 V CB -0.202 31.610 31.823 -0.018 0.000 0.907 205 V HN 0.375 nan 8.190 nan 0.000 0.434 206 G N 0.753 109.546 108.800 -0.012 0.000 2.136 206 G HA2 -0.221 3.740 3.960 0.002 0.000 0.242 206 G HA3 -0.221 3.740 3.960 0.002 0.000 0.242 206 G C 0.190 175.077 174.900 -0.022 0.000 0.989 206 G CA 0.095 45.185 45.100 -0.016 0.000 0.682 206 G HN 0.447 nan 8.290 nan 0.000 0.522 207 V N 1.407 121.312 119.914 -0.016 0.000 2.287 207 V HA 0.175 4.296 4.120 0.002 0.000 0.246 207 V C 1.544 177.631 176.094 -0.011 0.000 1.165 207 V CA 0.672 62.967 62.300 -0.009 0.000 1.088 207 V CB 0.390 32.233 31.823 0.034 0.000 1.242 207 V HN 0.568 nan 8.190 nan 0.000 0.497 208 E N 2.132 122.320 120.200 -0.020 0.000 2.150 208 E HA -0.111 4.240 4.350 0.002 0.000 0.193 208 E C 0.437 176.990 176.600 -0.077 0.000 0.985 208 E CA 0.601 56.980 56.400 -0.035 0.000 0.814 208 E CB 0.160 29.848 29.700 -0.020 0.000 0.752 208 E HN 0.670 nan 8.360 nan 0.000 0.466 209 Q N 1.052 120.806 119.800 -0.077 0.000 2.490 209 Q HA 0.324 4.665 4.340 0.002 0.000 0.226 209 Q C -0.385 175.381 176.000 -0.389 0.000 1.132 209 Q CA 0.254 55.932 55.803 -0.208 0.000 0.928 209 Q CB 0.686 29.427 28.738 0.006 0.000 1.299 209 Q HN 0.217 nan 8.270 nan 0.000 0.528 210 I N 2.623 122.842 120.570 -0.585 0.000 2.433 210 I HA 0.482 4.653 4.170 0.002 0.000 0.292 210 I C -0.503 175.202 176.117 -0.687 0.000 1.001 210 I CA -0.688 60.344 61.300 -0.447 0.000 1.119 210 I CB 0.998 38.886 38.000 -0.186 0.000 1.289 210 I HN 0.261 nan 8.210 nan 0.000 0.438 211 F N 2.520 122.567 119.950 0.162 0.000 2.631 211 F HA 0.847 5.375 4.527 0.002 0.000 0.328 211 F C 0.926 176.721 175.800 -0.008 0.000 1.067 211 F CA -0.396 57.694 58.000 0.150 0.000 0.969 211 F CB 1.385 40.587 39.000 0.337 0.000 1.332 211 F HN 0.676 nan 8.300 nan 0.000 0.490 212 G N 0.303 109.200 108.800 0.162 0.000 2.525 212 G HA2 0.291 4.252 3.960 0.002 0.000 0.248 212 G HA3 0.291 4.252 3.960 0.002 0.000 0.248 212 G C 0.600 175.245 174.900 -0.425 0.000 1.238 212 G CA -0.020 44.932 45.100 -0.246 0.000 0.926 212 G HN 2.161 nan 8.290 nan 0.000 0.574 213 G N -0.800 107.573 108.800 -0.711 0.000 2.246 213 G HA2 0.066 4.027 3.960 0.002 0.000 0.273 213 G HA3 0.066 4.027 3.960 0.002 0.000 0.273 213 G C 0.546 174.771 174.900 -1.124 0.000 1.055 213 G CA 1.423 45.821 45.100 -1.170 0.000 0.851 213 G HN 2.188 nan 8.290 nan 0.000 0.500 214 D N -1.612 118.409 120.400 -0.631 0.000 2.469 214 D HA 0.164 4.805 4.640 0.002 0.000 0.213 214 D C 1.084 177.259 176.300 -0.208 0.000 1.135 214 D CA -0.199 53.589 54.000 -0.352 0.000 0.834 214 D CB 0.531 41.227 40.800 -0.173 0.000 1.009 214 D HN 0.331 nan 8.370 nan 0.000 0.507 215 R N -0.038 120.330 120.500 -0.220 0.000 2.705 215 R HA 0.595 4.936 4.340 0.002 0.000 0.246 215 R C -0.656 175.682 176.300 0.063 0.000 1.142 215 R CA -0.662 55.431 56.100 -0.013 0.000 1.114 215 R CB 1.363 31.665 30.300 0.002 0.000 1.256 215 R HN 0.115 nan 8.270 nan 0.000 0.536 216 C N 1.049 120.424 119.300 0.124 0.000 2.789 216 C HA 0.171 4.632 4.460 0.002 0.000 0.367 216 C C 1.720 176.817 174.990 0.178 0.000 1.062 216 C CA -0.166 58.933 59.018 0.136 0.000 1.297 216 C CB -0.082 27.754 27.740 0.160 0.000 1.794 216 C HN 1.003 nan 8.230 nan 0.000 0.474 217 T N 1.825 116.391 114.554 0.020 0.000 2.699 217 T HA -0.261 4.090 4.350 0.002 0.000 0.268 217 T C 1.490 176.352 174.700 0.271 0.000 1.036 217 T CA 2.122 64.284 62.100 0.103 0.000 1.147 217 T CB -0.558 68.298 68.868 -0.020 0.000 0.862 217 T HN 0.868 nan 8.240 nan 0.000 0.446 218 Y N 2.163 122.529 120.300 0.109 0.000 2.109 218 Y HA -0.130 4.422 4.550 0.002 0.000 0.285 218 Y C 2.871 178.833 175.900 0.103 0.000 1.131 218 Y CA 2.116 60.277 58.100 0.103 0.000 1.121 218 Y CB -0.626 37.878 38.460 0.074 0.000 0.987 218 Y HN 0.201 nan 8.280 nan 0.000 0.495 219 T N 0.493 115.283 114.554 0.393 0.000 2.652 219 T HA -0.205 4.146 4.350 0.002 0.000 0.267 219 T C 0.698 175.490 174.700 0.154 0.000 1.039 219 T CA 1.710 63.969 62.100 0.265 0.000 1.153 219 T CB -0.374 68.613 68.868 0.197 0.000 0.863 219 T HN 0.381 nan 8.240 nan 0.000 0.428 220 E N 2.485 122.793 120.200 0.181 0.000 2.676 220 E HA 0.046 4.397 4.350 0.002 0.000 0.318 220 E C 0.827 177.450 176.600 0.039 0.000 1.514 220 E CA -0.299 56.165 56.400 0.107 0.000 1.667 220 E CB -0.402 29.388 29.700 0.150 0.000 1.336 220 E HN 0.629 nan 8.360 nan 0.000 0.492 221 N N 1.243 119.948 118.700 0.008 0.000 2.417 221 N HA -0.256 4.485 4.740 0.002 0.000 0.187 221 N C 1.480 176.935 175.510 -0.092 0.000 1.027 221 N CA 1.038 54.064 53.050 -0.041 0.000 0.891 221 N CB 0.050 38.495 38.487 -0.069 0.000 0.956 221 N HN 0.265 nan 8.380 nan 0.000 0.442 222 E N -0.475 119.656 120.200 -0.115 0.000 2.489 222 E HA 0.011 4.362 4.350 0.002 0.000 0.193 222 E C 0.398 176.845 176.600 -0.254 0.000 1.057 222 E CA 0.690 57.000 56.400 -0.150 0.000 0.866 222 E CB -0.192 29.441 29.700 -0.111 0.000 0.916 222 E HN 0.391 nan 8.360 nan 0.000 0.500 223 T N -0.617 113.705 114.554 -0.386 0.000 2.964 223 T HA 0.264 4.615 4.350 0.002 0.000 0.250 223 T C -0.334 173.844 174.700 -0.869 0.000 0.982 223 T CA 0.016 61.697 62.100 -0.698 0.000 0.959 223 T CB 0.177 68.438 68.868 -1.012 0.000 1.141 223 T HN 0.004 nan 8.240 nan 0.000 0.494 224 F N 0.269 120.126 119.950 -0.156 0.000 2.593 224 F HA 0.675 5.203 4.527 0.002 0.000 0.320 224 F C -0.680 175.018 175.800 -0.169 0.000 1.060 224 F CA -2.358 55.542 58.000 -0.167 0.000 0.940 224 F CB 0.857 39.848 39.000 -0.015 0.000 1.268 224 F HN -0.119 nan 8.300 nan 0.000 0.475 225 F N 0.735 120.847 119.950 0.271 0.000 2.375 225 F HA 0.508 5.036 4.527 0.002 0.000 0.333 225 F C 0.521 176.414 175.800 0.155 0.000 1.104 225 F CA -0.528 57.569 58.000 0.162 0.000 1.149 225 F CB 1.448 40.545 39.000 0.160 0.000 1.190 225 F HN 0.286 nan 8.300 nan 0.000 0.533 226 S N 2.449 118.327 115.700 0.298 0.000 2.672 226 S HA 0.240 4.711 4.470 0.002 0.000 0.291 226 S C 0.174 174.894 174.600 0.200 0.000 1.145 226 S CA -0.524 57.801 58.200 0.208 0.000 1.013 226 S CB 0.314 63.553 63.200 0.064 0.000 1.017 226 S HN 0.590 nan 8.310 nan 0.000 0.487 227 Y N 5.194 125.575 120.300 0.134 0.000 2.263 227 Y HA 0.081 4.632 4.550 0.001 0.000 0.292 227 Y C 2.230 178.208 175.900 0.130 0.000 1.130 227 Y CA 1.834 60.002 58.100 0.115 0.000 1.179 227 Y CB -0.045 38.486 38.460 0.120 0.000 0.998 227 Y HN 0.730 nan 8.280 nan 0.000 0.532 228 R N 0.706 121.319 120.500 0.187 0.000 2.075 228 R HA -0.102 4.239 4.340 0.002 0.000 0.232 228 R C 2.496 178.887 176.300 0.152 0.000 1.126 228 R CA 1.802 58.016 56.100 0.189 0.000 0.963 228 R CB -0.512 30.016 30.300 0.380 0.000 0.858 228 R HN 0.339 nan 8.270 nan 0.000 0.435 229 R N 0.051 120.592 120.500 0.068 0.000 2.064 229 R HA -0.034 4.307 4.340 0.002 0.000 0.228 229 R C -0.319 175.901 176.300 -0.133 0.000 1.144 229 R CA 1.612 57.584 56.100 -0.213 0.000 0.932 229 R CB -0.112 29.809 30.300 -0.632 0.000 0.833 229 R HN 0.222 nan 8.270 nan 0.000 0.429 230 D N -0.110 120.222 120.400 -0.113 0.000 2.175 230 D HA 0.071 4.712 4.640 0.002 0.000 0.248 230 D C -0.022 176.175 176.300 -0.172 0.000 1.047 230 D CA -0.204 53.732 54.000 -0.106 0.000 0.883 230 D CB 2.032 42.797 40.800 -0.058 0.000 1.180 230 D HN 0.083 nan 8.370 nan 0.000 0.438 231 K N 0.253 120.543 120.400 -0.183 0.000 2.098 231 K HA 0.019 4.340 4.320 0.002 0.000 0.203 231 K C 0.187 176.702 176.600 -0.142 0.000 1.051 231 K CA 0.764 56.885 56.287 -0.276 0.000 0.957 231 K CB 0.376 32.769 32.500 -0.179 0.000 0.738 231 K HN 0.259 nan 8.250 nan 0.000 0.447 232 T N 0.566 115.060 114.554 -0.099 0.000 2.758 232 T HA 0.276 4.627 4.350 0.002 0.000 0.285 232 T C -0.598 173.978 174.700 -0.206 0.000 0.981 232 T CA -0.376 61.673 62.100 -0.085 0.000 0.965 232 T CB 1.663 70.458 68.868 -0.122 0.000 0.927 232 T HN 0.186 nan 8.240 nan 0.000 0.448 233 T N 1.505 115.971 114.554 -0.146 0.000 2.693 233 T HA 0.638 4.989 4.350 0.002 0.000 0.304 233 T C 0.384 174.992 174.700 -0.154 0.000 1.471 233 T CA -0.103 61.861 62.100 -0.227 0.000 0.993 233 T CB 0.763 69.619 68.868 -0.021 0.000 1.554 233 T HN 0.650 nan 8.240 nan 0.000 0.496 234 G N 0.699 109.043 108.800 -0.760 0.000 2.489 234 G HA2 0.649 4.610 3.960 0.002 0.000 0.271 234 G HA3 0.649 4.610 3.960 0.002 0.000 0.271 234 G C -0.843 173.586 174.900 -0.785 0.000 1.427 234 G CA -0.302 44.087 45.100 -1.185 0.000 1.057 234 G HN 0.714 nan 8.290 nan 0.000 0.532 235 R N -1.381 118.865 120.500 -0.425 0.000 2.626 235 R HA 0.406 4.747 4.340 0.002 0.000 0.274 235 R C -0.965 175.555 176.300 0.368 0.000 1.031 235 R CA -0.677 55.480 56.100 0.094 0.000 0.898 235 R CB 1.925 32.212 30.300 -0.023 0.000 1.222 235 R HN 0.434 nan 8.270 nan 0.000 0.455 236 M N 0.936 120.783 119.600 0.411 0.000 2.679 236 M HA 0.790 5.271 4.480 0.002 0.000 0.287 236 M C -0.079 176.390 176.300 0.281 0.000 1.202 236 M CA -0.480 55.053 55.300 0.388 0.000 0.911 236 M CB 1.560 34.379 32.600 0.365 0.000 1.556 236 M HN 0.752 nan 8.290 nan 0.000 0.511 237 A N -0.492 122.511 122.820 0.305 0.000 2.612 237 A HA 0.831 5.152 4.320 0.002 0.000 0.293 237 A C -1.400 176.178 177.584 -0.011 0.000 1.075 237 A CA -0.721 51.384 52.037 0.114 0.000 0.680 237 A CB 1.333 20.435 19.000 0.169 0.000 1.279 237 A HN 0.585 nan 8.150 nan 0.000 0.411 238 S N 0.109 115.650 115.700 -0.265 0.000 2.473 238 S HA 0.822 5.293 4.470 0.002 0.000 0.307 238 S C -1.236 173.152 174.600 -0.352 0.000 1.094 238 S CA -0.159 57.992 58.200 -0.082 0.000 1.070 238 S CB 0.481 63.743 63.200 0.102 0.000 1.019 238 S HN 0.444 nan 8.310 nan 0.000 0.480 239 F N 2.123 122.191 119.950 0.198 0.000 2.551 239 F HA 0.722 5.250 4.527 0.002 0.000 0.316 239 F C -0.097 175.855 175.800 0.253 0.000 1.089 239 F CA -0.878 57.264 58.000 0.237 0.000 0.915 239 F CB 1.335 40.519 39.000 0.306 0.000 1.186 239 F HN 0.386 nan 8.300 nan 0.000 0.456 240 I N 2.281 123.128 120.570 0.462 0.000 2.913 240 I HA 0.679 4.850 4.170 0.002 0.000 0.302 240 I C -2.071 174.291 176.117 0.409 0.000 1.246 240 I CA -0.493 60.955 61.300 0.247 0.000 1.010 240 I CB 2.269 40.381 38.000 0.187 0.000 1.259 240 I HN 0.851 nan 8.210 nan 0.000 0.434 241 W N 5.203 126.539 121.300 0.060 0.000 3.064 241 W HA 0.548 5.210 4.660 0.002 0.000 0.328 241 W C -2.664 173.852 176.519 -0.005 0.000 1.210 241 W CA -1.037 56.311 57.345 0.004 0.000 1.178 241 W CB 0.173 29.621 29.460 -0.020 0.000 1.416 241 W HN 0.293 nan 8.180 nan 0.000 0.568 242 L N 3.450 124.780 121.223 0.178 0.000 2.292 242 L HA 0.433 4.774 4.340 0.002 0.000 0.284 242 L C 0.795 177.791 176.870 0.211 0.000 1.065 242 L CA -0.868 54.013 54.840 0.067 0.000 0.806 242 L CB 0.534 42.607 42.059 0.024 0.000 1.175 242 L HN 0.421 nan 8.230 nan 0.000 0.431 243 I N 0.000 120.640 120.570 0.117 0.000 2.984 243 I HA 0.000 4.171 4.170 0.002 0.000 0.288 243 I CA 0.000 61.408 61.300 0.180 0.000 1.566 243 I CB 0.000 38.055 38.000 0.092 0.000 1.214 243 I HN 0.000 nan 8.210 nan 0.000 0.494