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 1elb_1_A DATA FIRST_RESID 16 DATA SEQUENCE VVGGTEAQRN SWPSQISLQY RSGSSWAHTc GGTLIRQNWV MTAAHcVDRE DATA SEQUENCE LTFRVVVGEH NLNQNNGTEQ YVGVQKIVVH PYWNTDDVAA GYDIALLRLA DATA SEQUENCE QSVTLNSYVQ LGVLPRAGTI LANNSPcYIT GWGLTRTNGQ LAQTLQQAYL DATA SEQUENCE PTVDYAIcSS SSYWGSTVKN SMVcAGGDGV RSGcQGDSGG PLHcLVNGQY DATA SEQUENCE AVHGVTSFVS RLGcNVTRKP TVFTRVSAYI SWINNVIASN 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 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.122 176.094 0.047 0.000 1.182 16 V CA 0.000 62.327 62.300 0.046 0.000 1.235 16 V CB 0.000 31.839 31.823 0.027 0.000 1.184 17 V N 3.158 123.100 119.914 0.047 0.000 2.607 17 V HA 0.691 4.811 4.120 -0.001 0.000 0.289 17 V C 1.362 177.482 176.094 0.044 0.000 1.053 17 V CA 0.887 63.214 62.300 0.044 0.000 0.996 17 V CB 1.297 33.145 31.823 0.042 0.000 0.995 17 V HN 1.645 nan 8.190 nan 0.000 0.476 18 G N 3.273 112.099 108.800 0.044 0.000 2.249 18 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.273 18 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.273 18 G C 0.495 175.430 174.900 0.057 0.000 1.036 18 G CA 0.215 45.343 45.100 0.047 0.000 0.824 18 G HN 1.332 nan 8.290 nan 0.000 0.504 19 G N -1.137 107.697 108.800 0.057 0.000 2.525 19 G HA2 0.878 4.838 3.960 -0.001 0.000 0.287 19 G HA3 0.878 4.838 3.960 -0.001 0.000 0.287 19 G C 0.254 175.199 174.900 0.075 0.000 1.350 19 G CA 0.598 45.739 45.100 0.069 0.000 1.039 19 G HN 1.438 nan 8.290 nan 0.000 0.513 20 T N -2.811 111.797 114.554 0.090 0.000 2.896 20 T HA 0.509 4.859 4.350 -0.001 0.000 0.297 20 T C -0.644 174.106 174.700 0.083 0.000 1.108 20 T CA -0.746 61.406 62.100 0.086 0.000 1.004 20 T CB 2.257 71.186 68.868 0.101 0.000 1.159 20 T HN 0.523 nan 8.240 nan 0.000 0.499 21 E N 0.816 121.062 120.200 0.076 0.000 2.351 21 E HA 0.436 4.785 4.350 -0.001 0.000 0.266 21 E C 0.371 177.041 176.600 0.117 0.000 1.031 21 E CA -0.541 55.913 56.400 0.090 0.000 0.911 21 E CB 0.411 30.168 29.700 0.096 0.000 0.986 21 E HN 0.840 nan 8.360 nan 0.000 0.446 22 A N 4.652 127.563 122.820 0.152 0.000 2.445 22 A HA 0.062 4.381 4.320 -0.001 0.000 0.242 22 A C 0.141 177.790 177.584 0.107 0.000 1.075 22 A CA -0.168 51.973 52.037 0.173 0.000 0.777 22 A CB 0.439 19.604 19.000 0.275 0.000 1.013 22 A HN 0.767 nan 8.150 nan 0.000 0.493 23 Q N -0.095 119.686 119.800 -0.032 0.000 2.492 23 Q HA 0.145 4.484 4.340 -0.001 0.000 0.238 23 Q C 0.923 176.805 176.000 -0.196 0.000 1.045 23 Q CA -0.220 55.511 55.803 -0.121 0.000 0.934 23 Q CB 0.557 29.198 28.738 -0.161 0.000 1.276 23 Q HN 0.728 nan 8.270 nan 0.000 0.521 24 R N 0.793 121.126 120.500 -0.278 0.000 2.189 24 R HA -0.101 4.239 4.340 -0.001 0.000 0.218 24 R C 0.780 177.082 176.300 0.003 0.000 1.074 24 R CA 1.306 57.246 56.100 -0.267 0.000 0.991 24 R CB -0.070 30.135 30.300 -0.159 0.000 0.883 24 R HN 0.600 nan 8.270 nan 0.000 0.457 25 N N -1.076 117.573 118.700 -0.085 0.000 2.177 25 N HA 0.075 4.815 4.740 -0.001 0.000 0.218 25 N C 0.656 176.011 175.510 -0.258 0.000 1.182 25 N CA -0.116 52.848 53.050 -0.143 0.000 0.882 25 N CB 0.448 38.785 38.487 -0.250 0.000 1.052 25 N HN -0.177 nan 8.380 nan 0.000 0.519 26 S N -0.209 115.268 115.700 -0.372 0.000 2.368 26 S HA -0.019 4.451 4.470 -0.001 0.000 0.224 26 S C -0.248 173.795 174.600 -0.930 0.000 1.029 26 S CA 0.894 58.613 58.200 -0.801 0.000 0.988 26 S CB -0.234 62.303 63.200 -1.105 0.000 0.838 26 S HN 0.615 nan 8.310 nan 0.000 0.462 27 W N 1.786 122.986 121.300 -0.168 0.000 2.148 27 W HA 0.381 5.040 4.660 -0.000 0.000 0.288 27 W C -2.304 174.195 176.519 -0.034 0.000 0.920 27 W CA -1.597 55.641 57.345 -0.179 0.000 1.904 27 W CB 0.582 29.889 29.460 -0.255 0.000 2.083 27 W HN 0.082 nan 8.180 nan 0.000 0.398 28 P HA -0.107 nan 4.420 nan 0.000 0.242 28 P C 1.338 178.733 177.300 0.158 0.000 1.197 28 P CA 1.143 64.322 63.100 0.132 0.000 0.765 28 P CB 0.350 32.079 31.700 0.048 0.000 0.936 29 S N -2.047 113.770 115.700 0.196 0.000 2.524 29 S HA 0.029 4.499 4.470 -0.001 0.000 0.216 29 S C 1.050 175.773 174.600 0.205 0.000 0.987 29 S CA -0.278 58.035 58.200 0.188 0.000 0.909 29 S CB -0.571 62.749 63.200 0.200 0.000 0.781 29 S HN 0.025 nan 8.310 nan 0.000 0.521 30 Q N 1.876 121.822 119.800 0.244 0.000 2.313 30 Q HA 0.518 4.858 4.340 -0.001 0.000 0.266 30 Q C -0.425 175.746 176.000 0.285 0.000 0.989 30 Q CA -0.234 55.714 55.803 0.241 0.000 0.890 30 Q CB 0.483 29.338 28.738 0.196 0.000 1.200 30 Q HN 0.641 nan 8.270 nan 0.000 0.396 31 I N -0.376 120.371 120.570 0.295 0.000 2.892 31 I HA 0.677 4.846 4.170 -0.001 0.000 0.306 31 I C -0.740 175.601 176.117 0.374 0.000 1.078 31 I CA -0.791 60.675 61.300 0.277 0.000 1.032 31 I CB 2.442 40.522 38.000 0.135 0.000 1.229 31 I HN 0.444 nan 8.210 nan 0.000 0.435 32 S N 3.775 119.580 115.700 0.175 0.000 2.433 32 S HA 0.652 5.122 4.470 -0.001 0.000 0.310 32 S C -0.841 173.756 174.600 -0.005 0.000 1.097 32 S CA -0.556 57.673 58.200 0.049 0.000 1.103 32 S CB 0.651 63.667 63.200 -0.307 0.000 0.992 32 S HN 0.709 nan 8.310 nan 0.000 0.469 33 L N 5.818 127.011 121.223 -0.050 0.000 2.265 33 L HA 0.508 4.848 4.340 -0.001 0.000 0.288 33 L C -0.379 176.493 176.870 0.004 0.000 1.058 33 L CA 0.461 55.282 54.840 -0.032 0.000 0.809 33 L CB 0.963 42.975 42.059 -0.079 0.000 1.179 33 L HN 0.739 nan 8.230 nan 0.000 0.429 34 Q N 4.550 124.441 119.800 0.152 0.000 2.345 34 Q HA 0.451 4.791 4.340 -0.001 0.000 0.268 34 Q C -1.611 174.714 176.000 0.543 0.000 1.054 34 Q CA -0.758 55.197 55.803 0.253 0.000 0.835 34 Q CB 2.558 31.383 28.738 0.144 0.000 1.339 34 Q HN 0.654 nan 8.270 nan 0.000 0.447 35 Y N -1.579 118.939 120.300 0.364 0.000 2.524 35 Y HA 0.584 5.134 4.550 -0.001 0.000 0.344 35 Y C -0.379 175.554 175.900 0.056 0.000 1.012 35 Y CA -1.501 56.702 58.100 0.172 0.000 1.068 35 Y CB 0.982 39.342 38.460 -0.166 0.000 1.249 35 Y HN 0.331 nan 8.280 nan 0.000 0.468 36 R N 1.857 122.174 120.500 -0.305 0.000 2.522 36 R HA 0.165 4.505 4.340 -0.001 0.000 0.284 36 R C -0.675 175.403 176.300 -0.370 0.000 1.032 36 R CA 0.193 55.822 56.100 -0.785 0.000 1.049 36 R CB 1.036 30.845 30.300 -0.818 0.000 0.956 36 R HN 0.787 nan 8.270 nan 0.000 0.422 37 S N 1.999 117.437 115.700 -0.437 0.000 2.524 37 S HA 0.418 4.887 4.470 -0.001 0.000 0.227 37 S C 0.679 175.146 174.600 -0.222 0.000 1.304 37 S CA 0.359 58.408 58.200 -0.251 0.000 1.185 37 S CB 0.332 63.343 63.200 -0.316 0.000 1.104 37 S HN 0.905 nan 8.310 nan 0.000 0.475 38 G N 3.813 112.509 108.800 -0.174 0.000 3.181 38 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.322 38 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.322 38 G C 1.005 175.795 174.900 -0.184 0.000 1.246 38 G CA 0.790 45.804 45.100 -0.143 0.000 0.989 38 G HN 1.196 nan 8.290 nan 0.000 0.607 39 S N 0.549 116.147 115.700 -0.169 0.000 2.603 39 S HA 0.563 5.032 4.470 -0.001 0.000 0.232 39 S C 0.729 175.209 174.600 -0.200 0.000 1.016 39 S CA 1.037 59.133 58.200 -0.173 0.000 0.976 39 S CB -0.235 62.902 63.200 -0.105 0.000 0.921 39 S HN 1.511 nan 8.310 nan 0.000 0.516 40 S N -0.543 115.019 115.700 -0.229 0.000 2.759 40 S HA 0.784 5.253 4.470 -0.001 0.000 0.310 40 S C -1.243 173.162 174.600 -0.325 0.000 1.123 40 S CA -0.887 57.206 58.200 -0.179 0.000 0.959 40 S CB 0.517 63.667 63.200 -0.082 0.000 1.172 40 S HN 0.405 nan 8.310 nan 0.000 0.539 41 W N -0.095 121.121 121.300 -0.140 0.000 2.666 41 W HA 0.744 5.404 4.660 -0.001 0.000 0.334 41 W C -0.167 176.222 176.519 -0.218 0.000 1.051 41 W CA -0.498 56.740 57.345 -0.179 0.000 1.224 41 W CB 1.932 31.323 29.460 -0.115 0.000 1.405 41 W HN 0.964 nan 8.180 nan 0.000 0.513 42 A N 1.520 124.269 122.820 -0.117 0.000 2.414 42 A HA 0.473 4.792 4.320 -0.001 0.000 0.306 42 A C -1.593 175.945 177.584 -0.077 0.000 1.054 42 A CA -0.868 51.069 52.037 -0.166 0.000 0.724 42 A CB 0.737 19.527 19.000 -0.351 0.000 1.267 42 A HN 0.757 nan 8.150 nan 0.000 0.418 43 H N 0.796 119.831 119.070 -0.059 0.000 2.886 43 H HA 0.355 4.911 4.556 -0.001 0.000 0.329 43 H C 0.961 176.369 175.328 0.133 0.000 1.044 43 H CA 1.718 57.765 56.048 -0.002 0.000 1.456 43 H CB 1.146 30.849 29.762 -0.099 0.000 1.464 43 H HN 0.586 nan 8.280 nan 0.000 0.573 44 T N 3.052 117.526 114.554 -0.132 0.000 2.964 44 T HA 0.243 4.592 4.350 -0.001 0.000 0.249 44 T C -0.381 174.237 174.700 -0.137 0.000 1.000 44 T CA 0.430 62.569 62.100 0.065 0.000 0.992 44 T CB 0.166 69.256 68.868 0.370 0.000 1.087 44 T HN 0.611 nan 8.240 nan 0.000 0.489 45 c N -0.040 118.291 118.600 -0.448 0.000 3.311 45 c HA 0.767 5.337 4.570 -0.001 0.000 0.325 45 c C 0.790 174.801 174.090 -0.132 0.000 1.352 45 c CA -1.080 55.131 56.329 -0.197 0.000 1.308 45 c CB 1.229 43.666 42.510 -0.121 0.000 1.619 45 c HN 0.542 nan 8.230 nan 0.000 0.469 46 G N -0.100 108.766 108.800 0.109 0.000 2.537 46 G HA2 0.791 4.750 3.960 -0.001 0.000 0.297 46 G HA3 0.791 4.750 3.960 -0.001 0.000 0.297 46 G C -0.170 174.780 174.900 0.084 0.000 1.310 46 G CA 0.253 45.483 45.100 0.217 0.000 1.027 46 G HN 1.476 nan 8.290 nan 0.000 0.505 47 G N -2.477 106.391 108.800 0.113 0.000 2.441 47 G HA2 0.522 4.481 3.960 -0.001 0.000 0.294 47 G HA3 0.522 4.481 3.960 -0.001 0.000 0.294 47 G C -1.371 173.581 174.900 0.087 0.000 1.393 47 G CA -0.393 44.742 45.100 0.058 0.000 0.796 47 G HN 0.722 nan 8.290 nan 0.000 0.494 48 T N 0.791 115.387 114.554 0.070 0.000 2.812 48 T HA 0.465 4.815 4.350 -0.001 0.000 0.282 48 T C -0.386 174.371 174.700 0.094 0.000 0.990 48 T CA -0.370 61.783 62.100 0.088 0.000 0.960 48 T CB 1.665 70.571 68.868 0.064 0.000 0.948 48 T HN 0.613 nan 8.240 nan 0.000 0.438 49 L N 5.630 126.918 121.223 0.108 0.000 2.477 49 L HA 0.334 4.674 4.340 -0.001 0.000 0.272 49 L C 0.911 177.843 176.870 0.103 0.000 1.157 49 L CA 0.425 55.327 54.840 0.104 0.000 0.889 49 L CB -0.162 41.956 42.059 0.100 0.000 1.158 49 L HN 0.787 nan 8.230 nan 0.000 0.473 50 I N 0.571 121.208 120.570 0.111 0.000 4.312 50 I HA 0.392 4.561 4.170 -0.001 0.000 0.324 50 I C 0.363 176.534 176.117 0.090 0.000 1.298 50 I CA -0.249 61.103 61.300 0.086 0.000 1.231 50 I CB 0.106 38.139 38.000 0.055 0.000 1.152 50 I HN 0.408 nan 8.210 nan 0.000 0.421 51 R N 1.308 121.899 120.500 0.151 0.000 2.836 51 R HA 0.401 4.741 4.340 -0.001 0.000 0.269 51 R C 0.192 176.581 176.300 0.148 0.000 1.010 51 R CA -0.622 55.575 56.100 0.162 0.000 0.930 51 R CB 0.923 31.392 30.300 0.281 0.000 1.218 51 R HN 0.084 nan 8.270 nan 0.000 0.473 52 Q N 0.526 120.391 119.800 0.108 0.000 2.443 52 Q HA -0.147 4.192 4.340 -0.001 0.000 0.213 52 Q C 0.309 176.332 176.000 0.038 0.000 0.982 52 Q CA 1.721 57.563 55.803 0.066 0.000 0.894 52 Q CB -0.059 28.707 28.738 0.046 0.000 0.947 52 Q HN 0.588 nan 8.270 nan 0.000 0.480 53 N N -2.495 116.232 118.700 0.046 0.000 2.387 53 N HA 0.162 4.902 4.740 -0.001 0.000 0.259 53 N C -1.274 174.081 175.510 -0.258 0.000 1.369 53 N CA -0.462 52.525 53.050 -0.105 0.000 0.867 53 N CB 0.520 38.909 38.487 -0.164 0.000 1.341 53 N HN -0.006 nan 8.380 nan 0.000 0.495 54 W N 0.858 122.149 121.300 -0.014 0.000 3.129 54 W HA 0.593 5.253 4.660 -0.001 0.000 0.333 54 W C -1.068 175.442 176.519 -0.014 0.000 1.141 54 W CA -0.727 56.604 57.345 -0.022 0.000 1.224 54 W CB 1.918 31.356 29.460 -0.037 0.000 1.393 54 W HN -0.286 nan 8.180 nan 0.000 0.499 55 V N 4.480 124.531 119.914 0.229 0.000 2.680 55 V HA 0.506 4.625 4.120 -0.001 0.000 0.309 55 V C -0.381 175.793 176.094 0.133 0.000 1.052 55 V CA -1.161 61.219 62.300 0.133 0.000 0.908 55 V CB 1.981 33.838 31.823 0.057 0.000 1.001 55 V HN 0.597 nan 8.190 nan 0.000 0.431 56 M N 4.156 123.809 119.600 0.089 0.000 2.268 56 M HA 0.682 5.161 4.480 -0.001 0.000 0.344 56 M C -0.561 175.747 176.300 0.013 0.000 1.106 56 M CA 0.315 55.653 55.300 0.063 0.000 1.010 56 M CB 1.638 34.273 32.600 0.059 0.000 1.649 56 M HN 0.817 nan 8.290 nan 0.000 0.443 57 T N 2.596 117.131 114.554 -0.032 0.000 2.681 57 T HA 0.794 5.144 4.350 -0.001 0.000 0.296 57 T C -1.578 173.016 174.700 -0.177 0.000 1.157 57 T CA -0.415 61.625 62.100 -0.100 0.000 1.025 57 T CB 1.452 70.242 68.868 -0.129 0.000 1.441 57 T HN 0.830 nan 8.240 nan 0.000 0.504 58 A N 0.658 123.307 122.820 -0.284 0.000 2.327 58 A HA 0.716 5.036 4.320 -0.001 0.000 0.283 58 A C 1.521 178.784 177.584 -0.536 0.000 1.127 58 A CA 0.271 52.050 52.037 -0.431 0.000 0.810 58 A CB 0.244 18.901 19.000 -0.571 0.000 1.066 58 A HN 1.214 nan 8.150 nan 0.000 0.492 59 A N 1.349 123.768 122.820 -0.667 0.000 1.908 59 A HA -0.197 4.123 4.320 -0.001 0.000 0.218 59 A C 1.824 179.002 177.584 -0.677 0.000 1.181 59 A CA 1.923 53.489 52.037 -0.784 0.000 0.627 59 A CB -1.114 17.061 19.000 -1.375 0.000 0.818 59 A HN 1.109 nan 8.150 nan 0.000 0.445 60 H N -1.865 116.808 119.070 -0.661 0.000 2.521 60 H HA -0.081 4.475 4.556 -0.000 0.000 0.286 60 H C 1.846 177.141 175.328 -0.054 0.000 1.034 60 H CA 1.321 57.289 56.048 -0.134 0.000 1.278 60 H CB -0.697 29.092 29.762 0.045 0.000 1.386 60 H HN 0.436 nan 8.280 nan 0.000 0.567 61 c N 1.512 119.873 118.600 -0.397 0.000 2.446 61 c HA -0.012 4.557 4.570 -0.001 0.000 0.279 61 c C 2.307 176.305 174.090 -0.152 0.000 1.366 61 c CA 0.769 56.960 56.329 -0.231 0.000 1.763 61 c CB -0.590 41.716 42.510 -0.341 0.000 1.929 61 c HN 0.663 nan 8.230 nan 0.000 0.509 62 V N -2.720 117.078 119.914 -0.192 0.000 3.043 62 V HA 0.300 4.419 4.120 -0.001 0.000 0.357 62 V C 0.604 176.758 176.094 0.099 0.000 1.372 62 V CA 0.409 62.618 62.300 -0.151 0.000 1.214 62 V CB -0.558 31.073 31.823 -0.320 0.000 1.224 62 V HN 0.161 nan 8.190 nan 0.000 0.507 63 D N 1.346 121.837 120.400 0.151 0.000 2.162 63 D HA 0.049 4.688 4.640 -0.001 0.000 0.203 63 D C 1.283 177.686 176.300 0.171 0.000 0.967 63 D CA 0.788 54.907 54.000 0.198 0.000 0.840 63 D CB 0.101 41.053 40.800 0.253 0.000 0.972 63 D HN 0.471 nan 8.370 nan 0.000 0.482 64 R N 1.277 121.873 120.500 0.161 0.000 2.590 64 R HA 0.137 4.477 4.340 -0.001 0.000 0.274 64 R C 0.148 176.513 176.300 0.109 0.000 1.061 64 R CA 0.154 56.304 56.100 0.084 0.000 1.081 64 R CB 0.554 30.845 30.300 -0.016 0.000 0.984 64 R HN 0.093 nan 8.270 nan 0.000 0.448 65 E N 3.560 123.784 120.200 0.041 0.000 2.122 65 E HA 0.087 4.436 4.350 -0.001 0.000 0.288 65 E C -0.327 176.233 176.600 -0.067 0.000 1.260 65 E CA -0.076 56.349 56.400 0.042 0.000 1.344 65 E CB 0.201 29.925 29.700 0.040 0.000 1.337 65 E HN 0.252 nan 8.360 nan 0.000 0.484 66 L N 0.367 121.460 121.223 -0.217 0.000 2.400 66 L HA 0.358 4.698 4.340 -0.001 0.000 0.264 66 L C 0.709 177.282 176.870 -0.494 0.000 1.061 66 L CA -0.748 53.797 54.840 -0.491 0.000 0.799 66 L CB 1.284 42.796 42.059 -0.911 0.000 1.240 66 L HN 0.085 nan 8.230 nan 0.000 0.461 67 T N 0.800 115.150 114.554 -0.339 0.000 2.856 67 T HA 0.481 4.831 4.350 -0.001 0.000 0.292 67 T C -0.640 174.001 174.700 -0.099 0.000 0.980 67 T CA -0.032 61.995 62.100 -0.121 0.000 1.091 67 T CB 0.282 69.144 68.868 -0.010 0.000 0.936 67 T HN 0.086 nan 8.240 nan 0.000 0.503 68 F N 1.604 121.723 119.950 0.281 0.000 2.522 68 F HA 0.602 5.128 4.527 -0.001 0.000 0.324 68 F C 0.780 176.691 175.800 0.185 0.000 1.077 68 F CA -1.107 57.064 58.000 0.285 0.000 0.944 68 F CB 1.555 40.644 39.000 0.148 0.000 1.175 68 F HN 0.170 nan 8.300 nan 0.000 0.468 69 R N 1.059 121.713 120.500 0.258 0.000 2.740 69 R HA 0.795 5.134 4.340 -0.001 0.000 0.282 69 R C -1.773 174.502 176.300 -0.041 0.000 0.969 69 R CA -0.892 55.112 56.100 -0.160 0.000 0.918 69 R CB 2.517 32.410 30.300 -0.679 0.000 1.175 69 R HN 0.506 nan 8.270 nan 0.000 0.464 70 V N 3.451 123.321 119.914 -0.073 0.000 2.604 70 V HA 0.406 4.526 4.120 -0.001 0.000 0.305 70 V C -0.620 175.419 176.094 -0.091 0.000 1.043 70 V CA -0.687 61.581 62.300 -0.052 0.000 0.888 70 V CB 2.233 34.037 31.823 -0.031 0.000 0.995 70 V HN 0.437 nan 8.190 nan 0.000 0.429 71 V N 5.843 125.697 119.914 -0.100 0.000 2.378 71 V HA 0.543 4.663 4.120 -0.001 0.000 0.288 71 V C -0.124 175.904 176.094 -0.110 0.000 1.016 71 V CA -0.653 61.530 62.300 -0.196 0.000 0.840 71 V CB 1.671 33.351 31.823 -0.237 0.000 0.994 71 V HN 0.716 nan 8.190 nan 0.000 0.431 72 V N 1.662 121.500 119.914 -0.127 0.000 2.850 72 V HA 1.005 5.124 4.120 -0.001 0.000 0.315 72 V C 0.999 177.071 176.094 -0.036 0.000 1.064 72 V CA 0.170 62.459 62.300 -0.018 0.000 0.979 72 V CB 1.097 32.923 31.823 0.004 0.000 1.039 72 V HN 1.521 nan 8.190 nan 0.000 0.452 73 G N 1.448 110.289 108.800 0.069 0.000 2.143 73 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.248 73 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.248 73 G C 0.002 174.943 174.900 0.067 0.000 0.991 73 G CA 0.531 45.675 45.100 0.074 0.000 0.689 73 G HN 1.370 nan 8.290 nan 0.000 0.522 74 E N -0.571 119.718 120.200 0.148 0.000 2.289 74 E HA 0.601 4.951 4.350 -0.001 0.000 0.278 74 E C 0.885 177.770 176.600 0.475 0.000 1.032 74 E CA -0.346 56.185 56.400 0.220 0.000 0.854 74 E CB 0.587 30.369 29.700 0.137 0.000 1.046 74 E HN 0.426 nan 8.360 nan 0.000 0.409 75 H N 2.958 122.199 119.070 0.284 0.000 2.258 75 H HA 0.317 4.872 4.556 -0.001 0.000 0.250 75 H C -0.475 175.093 175.328 0.400 0.000 0.908 75 H CA 0.111 56.348 56.048 0.315 0.000 1.096 75 H CB 0.518 30.365 29.762 0.141 0.000 1.422 75 H HN 0.414 nan 8.280 nan 0.000 0.469 76 N N 1.212 119.974 118.700 0.102 0.000 2.424 76 N HA 0.098 4.837 4.740 -0.001 0.000 0.271 76 N C 0.743 176.268 175.510 0.025 0.000 0.985 76 N CA -0.068 53.009 53.050 0.044 0.000 0.921 76 N CB 1.218 39.725 38.487 0.034 0.000 1.149 76 N HN 0.353 nan 8.380 nan 0.000 0.492 77 L N 2.613 123.797 121.223 -0.066 0.000 2.079 77 L HA -0.126 4.214 4.340 -0.001 0.000 0.210 77 L C 1.400 178.231 176.870 -0.065 0.000 1.081 77 L CA 0.996 55.726 54.840 -0.183 0.000 0.752 77 L CB -0.151 41.726 42.059 -0.303 0.000 0.896 77 L HN 0.539 nan 8.230 nan 0.000 0.433 78 N N -0.016 118.668 118.700 -0.027 0.000 2.336 78 N HA 0.003 4.742 4.740 -0.001 0.000 0.189 78 N C 0.045 175.562 175.510 0.012 0.000 1.113 78 N CA 0.196 53.244 53.050 -0.004 0.000 0.858 78 N CB 0.434 38.922 38.487 0.001 0.000 0.970 78 N HN 0.571 nan 8.380 nan 0.000 0.471 79 Q N -0.405 119.409 119.800 0.023 0.000 2.377 79 Q HA 0.312 4.652 4.340 -0.001 0.000 0.279 79 Q C -1.384 174.640 176.000 0.041 0.000 1.049 79 Q CA -0.958 54.863 55.803 0.031 0.000 0.825 79 Q CB 1.044 29.800 28.738 0.031 0.000 1.401 79 Q HN -0.210 nan 8.270 nan 0.000 0.404 80 N N 1.028 119.752 118.700 0.040 0.000 2.454 80 N HA 0.011 4.751 4.740 -0.001 0.000 0.260 80 N C -0.537 174.991 175.510 0.029 0.000 1.218 80 N CA 0.612 53.688 53.050 0.042 0.000 0.904 80 N CB 0.531 39.040 38.487 0.037 0.000 1.065 80 N HN 0.734 nan 8.380 nan 0.000 0.462 81 N N 1.845 120.555 118.700 0.017 0.000 2.282 81 N HA 0.184 4.924 4.740 -0.001 0.000 0.185 81 N C 0.745 176.214 175.510 -0.068 0.000 1.099 81 N CA 0.358 53.399 53.050 -0.014 0.000 0.878 81 N CB 0.459 38.940 38.487 -0.010 0.000 0.993 81 N HN 0.726 nan 8.380 nan 0.000 0.481 82 G N 0.578 109.350 108.800 -0.046 0.000 2.155 82 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.257 82 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.257 82 G C 0.877 175.708 174.900 -0.116 0.000 0.983 82 G CA 1.274 46.339 45.100 -0.057 0.000 0.676 82 G HN 0.477 nan 8.290 nan 0.000 0.528 83 T N -2.738 111.712 114.554 -0.173 0.000 3.004 83 T HA 0.441 4.791 4.350 -0.001 0.000 0.266 83 T C 0.452 175.059 174.700 -0.156 0.000 0.986 83 T CA 0.579 62.534 62.100 -0.242 0.000 0.902 83 T CB 0.765 69.288 68.868 -0.575 0.000 1.118 83 T HN 0.338 nan 8.240 nan 0.000 0.522 84 E N 2.075 122.178 120.200 -0.162 0.000 2.373 84 E HA 0.468 4.818 4.350 -0.001 0.000 0.267 84 E C -0.378 176.011 176.600 -0.353 0.000 1.032 84 E CA 0.041 56.259 56.400 -0.302 0.000 0.889 84 E CB 0.571 29.982 29.700 -0.482 0.000 0.984 84 E HN 0.452 nan 8.360 nan 0.000 0.425 85 Q N 1.732 121.286 119.800 -0.410 0.000 2.337 85 Q HA 0.378 4.718 4.340 -0.001 0.000 0.270 85 Q C -1.309 174.436 176.000 -0.425 0.000 1.043 85 Q CA -0.695 54.934 55.803 -0.290 0.000 0.794 85 Q CB 1.512 30.181 28.738 -0.116 0.000 1.281 85 Q HN 0.522 nan 8.270 nan 0.000 0.446 86 Y N 0.855 121.106 120.300 -0.082 0.000 2.331 86 Y HA 0.562 5.112 4.550 -0.001 0.000 0.338 86 Y C -0.290 175.534 175.900 -0.126 0.000 0.976 86 Y CA -0.877 57.140 58.100 -0.138 0.000 1.137 86 Y CB 1.623 39.971 38.460 -0.186 0.000 1.172 86 Y HN 0.332 nan 8.280 nan 0.000 0.478 87 V N 3.095 122.999 119.914 -0.017 0.000 2.760 87 V HA 0.849 4.968 4.120 -0.001 0.000 0.309 87 V C -0.048 176.015 176.094 -0.051 0.000 1.077 87 V CA -0.557 61.725 62.300 -0.030 0.000 0.910 87 V CB 1.768 33.569 31.823 -0.037 0.000 1.008 87 V HN 0.872 nan 8.190 nan 0.000 0.424 88 G N 4.299 113.078 108.800 -0.034 0.000 2.503 88 G HA2 0.483 4.443 3.960 -0.001 0.000 0.257 88 G HA3 0.483 4.443 3.960 -0.001 0.000 0.257 88 G C -0.460 174.440 174.900 0.000 0.000 1.214 88 G CA -0.374 44.722 45.100 -0.006 0.000 0.839 88 G HN 0.923 nan 8.290 nan 0.000 0.559 89 V N 1.577 121.519 119.914 0.045 0.000 2.488 89 V HA 0.105 4.225 4.120 -0.001 0.000 0.277 89 V C 1.207 177.312 176.094 0.017 0.000 1.046 89 V CA 0.034 62.348 62.300 0.023 0.000 0.986 89 V CB 1.419 33.292 31.823 0.084 0.000 0.989 89 V HN 0.967 nan 8.190 nan 0.000 0.475 90 Q N 3.965 123.738 119.800 -0.046 0.000 2.373 90 Q HA 0.179 4.519 4.340 -0.001 0.000 0.210 90 Q C 0.563 176.541 176.000 -0.038 0.000 0.913 90 Q CA 0.537 56.314 55.803 -0.043 0.000 0.911 90 Q CB 0.605 29.292 28.738 -0.085 0.000 1.040 90 Q HN 0.727 nan 8.270 nan 0.000 0.521 91 K N 0.371 120.734 120.400 -0.062 0.000 2.561 91 K HA 0.366 4.686 4.320 -0.001 0.000 0.254 91 K C -1.800 174.797 176.600 -0.005 0.000 0.942 91 K CA -0.428 55.843 56.287 -0.025 0.000 0.818 91 K CB 1.463 33.931 32.500 -0.053 0.000 1.306 91 K HN 0.030 nan 8.250 nan 0.000 0.435 92 I N 4.038 124.636 120.570 0.048 0.000 2.354 92 I HA 0.294 4.464 4.170 -0.001 0.000 0.292 92 I C -0.673 175.513 176.117 0.115 0.000 0.989 92 I CA -1.164 60.176 61.300 0.066 0.000 1.188 92 I CB 1.955 39.987 38.000 0.055 0.000 1.342 92 I HN 0.268 nan 8.210 nan 0.000 0.457 93 V N 7.638 127.652 119.914 0.166 0.000 2.284 93 V HA 0.252 4.372 4.120 -0.001 0.000 0.274 93 V C 0.226 176.500 176.094 0.300 0.000 1.023 93 V CA -0.595 61.833 62.300 0.214 0.000 0.808 93 V CB 1.346 33.285 31.823 0.194 0.000 1.035 93 V HN 0.402 nan 8.190 nan 0.000 0.445 94 V N 3.662 123.720 119.914 0.240 0.000 2.834 94 V HA 0.199 4.319 4.120 -0.001 0.000 0.301 94 V C 0.728 176.978 176.094 0.259 0.000 1.066 94 V CA -0.576 61.852 62.300 0.212 0.000 1.052 94 V CB 1.165 33.085 31.823 0.163 0.000 1.021 94 V HN 0.781 nan 8.190 nan 0.000 0.480 95 H N 7.064 126.103 119.070 -0.052 0.000 3.004 95 H HA 0.047 4.602 4.556 -0.001 0.000 0.316 95 H C -1.438 173.873 175.328 -0.028 0.000 1.014 95 H CA -1.281 54.559 56.048 -0.347 0.000 1.454 95 H CB 1.506 30.907 29.762 -0.601 0.000 1.472 95 H HN 0.401 nan 8.280 nan 0.000 0.571 96 P HA -0.212 nan 4.420 nan 0.000 0.218 96 P C 0.787 178.232 177.300 0.241 0.000 1.146 96 P CA 1.279 64.426 63.100 0.078 0.000 0.820 96 P CB 0.062 31.753 31.700 -0.015 0.000 0.778 97 Y N -2.312 117.995 120.300 0.011 0.000 2.511 97 Y HA 0.068 4.618 4.550 -0.001 0.000 0.279 97 Y C 1.388 177.224 175.900 -0.108 0.000 1.157 97 Y CA -1.377 56.572 58.100 -0.251 0.000 1.300 97 Y CB -0.946 36.925 38.460 -0.983 0.000 1.052 97 Y HN 0.087 nan 8.280 nan 0.000 0.529 98 W N 3.037 124.396 121.300 0.097 0.000 2.308 98 W HA 0.067 4.726 4.660 -0.001 0.000 0.324 98 W C -0.576 175.982 176.519 0.064 0.000 1.387 98 W CA 0.251 57.658 57.345 0.104 0.000 1.250 98 W CB 0.244 29.760 29.460 0.094 0.000 1.257 98 W HN 0.108 nan 8.180 nan 0.000 0.554 99 N N 3.894 122.118 118.700 -0.793 0.000 2.399 99 N HA 0.077 4.817 4.740 -0.001 0.000 0.280 99 N C 0.742 175.480 175.510 -1.287 0.000 1.008 99 N CA -0.349 52.223 53.050 -0.796 0.000 0.894 99 N CB 1.502 39.742 38.487 -0.412 0.000 1.273 99 N HN 0.303 nan 8.380 nan 0.000 0.486 100 T N 1.542 115.582 114.554 -0.858 0.000 2.721 100 T HA -0.158 4.192 4.350 -0.001 0.000 0.268 100 T C 0.590 175.097 174.700 -0.323 0.000 1.038 100 T CA 1.275 63.119 62.100 -0.426 0.000 1.145 100 T CB -0.105 68.715 68.868 -0.080 0.000 0.858 100 T HN 0.603 nan 8.240 nan 0.000 0.459 101 D N 0.625 120.844 120.400 -0.302 0.000 2.355 101 D HA 0.023 4.663 4.640 -0.001 0.000 0.218 101 D C 0.348 176.509 176.300 -0.232 0.000 1.004 101 D CA 0.569 54.444 54.000 -0.209 0.000 0.880 101 D CB 0.129 40.835 40.800 -0.156 0.000 0.911 101 D HN 0.291 nan 8.370 nan 0.000 0.528 102 D N 0.368 120.560 120.400 -0.345 0.000 2.405 102 D HA 0.063 4.703 4.640 -0.001 0.000 0.264 102 D C 1.394 177.519 176.300 -0.290 0.000 1.240 102 D CA -0.281 53.557 54.000 -0.270 0.000 0.893 102 D CB 1.250 41.921 40.800 -0.214 0.000 1.198 102 D HN -0.245 nan 8.370 nan 0.000 0.514 103 V N 1.519 121.313 119.914 -0.200 0.000 2.427 103 V HA -0.124 3.996 4.120 -0.001 0.000 0.248 103 V C 2.535 178.600 176.094 -0.048 0.000 1.051 103 V CA 1.651 63.947 62.300 -0.008 0.000 1.048 103 V CB -1.005 30.737 31.823 -0.134 0.000 0.666 103 V HN 0.466 nan 8.190 nan 0.000 0.456 104 A N 0.483 123.182 122.820 -0.203 0.000 2.125 104 A HA 0.068 4.387 4.320 -0.001 0.000 0.219 104 A C 2.341 179.922 177.584 -0.004 0.000 1.156 104 A CA 1.748 53.706 52.037 -0.131 0.000 0.671 104 A CB -0.667 18.244 19.000 -0.150 0.000 0.794 104 A HN 0.693 nan 8.150 nan 0.000 0.459 105 A N -1.497 121.322 122.820 -0.002 0.000 2.066 105 A HA 0.420 4.740 4.320 -0.001 0.000 0.218 105 A C 1.697 179.314 177.584 0.056 0.000 1.157 105 A CA 1.672 53.736 52.037 0.045 0.000 0.670 105 A CB -0.817 18.215 19.000 0.052 0.000 0.804 105 A HN 2.055 nan 8.150 nan 0.000 0.453 106 G N -2.567 106.299 108.800 0.110 0.000 2.451 106 G HA2 -0.034 3.926 3.960 -0.001 0.000 0.208 106 G HA3 -0.034 3.926 3.960 -0.001 0.000 0.208 106 G C 0.169 175.188 174.900 0.197 0.000 1.248 106 G CA -0.023 45.096 45.100 0.032 0.000 0.989 106 G HN 1.047 nan 8.290 nan 0.000 0.559 107 Y N -0.874 119.484 120.300 0.098 0.000 4.079 107 Y HA -0.160 4.389 4.550 -0.001 0.000 0.223 107 Y C 0.884 176.712 175.900 -0.119 0.000 1.155 107 Y CA 1.077 59.089 58.100 -0.147 0.000 1.805 107 Y CB -1.627 36.776 38.460 -0.095 0.000 1.571 107 Y HN 0.681 nan 8.280 nan 0.000 0.654 108 D N 1.620 121.981 120.400 -0.066 0.000 2.551 108 D HA 0.449 5.088 4.640 -0.001 0.000 0.223 108 D C -0.068 175.956 176.300 -0.461 0.000 1.144 108 D CA 0.379 54.125 54.000 -0.424 0.000 1.025 108 D CB -0.349 40.325 40.800 -0.210 0.000 1.085 108 D HN 0.472 nan 8.370 nan 0.000 0.506 109 I N 0.678 120.959 120.570 -0.483 0.000 2.787 109 I HA 0.635 4.805 4.170 -0.001 0.000 0.294 109 I C -1.929 174.070 176.117 -0.197 0.000 1.365 109 I CA -0.527 60.564 61.300 -0.348 0.000 1.029 109 I CB 1.714 39.441 38.000 -0.455 0.000 1.313 109 I HN 0.213 nan 8.210 nan 0.000 0.431 110 A N 7.123 129.922 122.820 -0.036 0.000 2.587 110 A HA 0.852 5.171 4.320 -0.001 0.000 0.293 110 A C -2.124 175.566 177.584 0.177 0.000 1.087 110 A CA -0.600 51.509 52.037 0.119 0.000 0.692 110 A CB 1.900 20.877 19.000 -0.039 0.000 1.291 110 A HN 0.612 nan 8.150 nan 0.000 0.407 111 L N 1.576 122.941 121.223 0.236 0.000 2.381 111 L HA 0.521 4.861 4.340 -0.001 0.000 0.274 111 L C -1.136 175.897 176.870 0.271 0.000 0.988 111 L CA -0.446 54.539 54.840 0.242 0.000 0.824 111 L CB 1.623 43.766 42.059 0.141 0.000 1.263 111 L HN 0.588 nan 8.230 nan 0.000 0.410 112 L N 3.641 124.995 121.223 0.218 0.000 2.313 112 L HA 0.555 4.894 4.340 -0.001 0.000 0.283 112 L C 0.030 176.822 176.870 -0.130 0.000 1.013 112 L CA -0.568 54.299 54.840 0.045 0.000 0.816 112 L CB 1.898 43.940 42.059 -0.028 0.000 1.236 112 L HN 0.598 nan 8.230 nan 0.000 0.419 113 R N 3.783 124.009 120.500 -0.456 0.000 2.234 113 R HA 0.520 4.860 4.340 -0.001 0.000 0.324 113 R C -0.787 175.234 176.300 -0.464 0.000 1.054 113 R CA -0.520 55.012 56.100 -0.947 0.000 0.912 113 R CB 0.729 30.414 30.300 -1.026 0.000 1.030 113 R HN 0.603 nan 8.270 nan 0.000 0.455 114 L N 3.402 124.393 121.223 -0.388 0.000 2.421 114 L HA 0.285 4.625 4.340 -0.001 0.000 0.263 114 L C 1.590 178.356 176.870 -0.174 0.000 1.122 114 L CA -0.417 54.301 54.840 -0.203 0.000 0.804 114 L CB 1.176 43.150 42.059 -0.142 0.000 1.150 114 L HN 0.776 nan 8.230 nan 0.000 0.457 115 A N 1.437 124.196 122.820 -0.102 0.000 2.019 115 A HA -0.071 4.248 4.320 -0.001 0.000 0.219 115 A C 0.726 178.269 177.584 -0.068 0.000 1.164 115 A CA 1.219 53.212 52.037 -0.073 0.000 0.644 115 A CB -0.228 18.750 19.000 -0.036 0.000 0.805 115 A HN 0.788 nan 8.150 nan 0.000 0.449 116 Q N -1.654 118.106 119.800 -0.067 0.000 2.435 116 Q HA 0.441 4.781 4.340 -0.001 0.000 0.282 116 Q C -1.157 174.812 176.000 -0.052 0.000 1.020 116 Q CA -0.618 55.154 55.803 -0.052 0.000 0.820 116 Q CB 0.537 29.258 28.738 -0.028 0.000 1.436 116 Q HN 0.000 nan 8.270 nan 0.000 0.395 117 S N 0.801 116.478 115.700 -0.037 0.000 2.558 117 S HA 0.246 4.716 4.470 -0.001 0.000 0.288 117 S C 0.631 175.225 174.600 -0.011 0.000 1.318 117 S CA -0.290 57.898 58.200 -0.021 0.000 1.056 117 S CB 0.265 63.462 63.200 -0.005 0.000 0.853 117 S HN 0.459 nan 8.310 nan 0.000 0.505 118 V N 2.163 122.076 119.914 -0.002 0.000 2.863 118 V HA 0.571 4.690 4.120 -0.001 0.000 0.307 118 V C 0.366 176.468 176.094 0.012 0.000 1.061 118 V CA -0.753 61.548 62.300 0.002 0.000 1.024 118 V CB 1.086 32.912 31.823 0.005 0.000 1.049 118 V HN 0.687 nan 8.190 nan 0.000 0.471 119 T N 4.734 119.296 114.554 0.014 0.000 2.749 119 T HA 0.511 4.861 4.350 -0.001 0.000 0.295 119 T C -0.032 174.685 174.700 0.029 0.000 0.936 119 T CA -0.132 61.980 62.100 0.020 0.000 1.060 119 T CB 0.260 69.140 68.868 0.021 0.000 0.904 119 T HN 0.557 nan 8.240 nan 0.000 0.500 120 L N 5.026 126.266 121.223 0.028 0.000 2.349 120 L HA 0.468 4.808 4.340 -0.001 0.000 0.275 120 L C 0.579 177.465 176.870 0.026 0.000 1.115 120 L CA -0.500 54.358 54.840 0.030 0.000 0.820 120 L CB 0.337 42.410 42.059 0.024 0.000 1.135 120 L HN 0.788 nan 8.230 nan 0.000 0.445 121 N N -1.021 117.695 118.700 0.027 0.000 3.526 121 N HA 0.124 4.864 4.740 -0.001 0.000 0.328 121 N C 0.179 175.651 175.510 -0.064 0.000 1.601 121 N CA -0.249 52.804 53.050 0.005 0.000 0.834 121 N CB 0.376 38.901 38.487 0.062 0.000 1.983 121 N HN 0.294 nan 8.380 nan 0.000 0.579 122 S N -2.138 113.438 115.700 -0.207 0.000 2.555 122 S HA -0.024 4.445 4.470 -0.001 0.000 0.230 122 S C 0.354 174.693 174.600 -0.435 0.000 0.978 122 S CA 0.590 58.569 58.200 -0.368 0.000 0.934 122 S CB -0.801 62.083 63.200 -0.527 0.000 0.766 122 S HN 0.543 nan 8.310 nan 0.000 0.533 123 Y N 0.571 120.863 120.300 -0.013 0.000 2.462 123 Y HA 0.490 5.039 4.550 -0.001 0.000 0.253 123 Y C 0.353 176.267 175.900 0.023 0.000 1.095 123 Y CA -0.571 57.529 58.100 0.000 0.000 1.283 123 Y CB 0.686 39.147 38.460 0.001 0.000 1.138 123 Y HN 0.117 nan 8.280 nan 0.000 0.522 124 V N 2.064 122.055 119.914 0.128 0.000 2.445 124 V HA 0.406 4.526 4.120 -0.001 0.000 0.283 124 V C -0.695 175.436 176.094 0.063 0.000 1.014 124 V CA -0.741 61.618 62.300 0.100 0.000 0.852 124 V CB 1.261 33.135 31.823 0.086 0.000 1.021 124 V HN -0.014 nan 8.190 nan 0.000 0.435 125 Q N 3.086 122.928 119.800 0.069 0.000 2.484 125 Q HA 0.653 4.992 4.340 -0.001 0.000 0.285 125 Q C -0.932 175.114 176.000 0.077 0.000 1.097 125 Q CA -0.775 55.061 55.803 0.056 0.000 0.802 125 Q CB 3.309 32.071 28.738 0.040 0.000 1.444 125 Q HN 0.583 nan 8.270 nan 0.000 0.429 126 L N 0.483 121.747 121.223 0.069 0.000 2.395 126 L HA 0.509 4.848 4.340 -0.001 0.000 0.269 126 L C 0.957 177.883 176.870 0.094 0.000 1.133 126 L CA -0.672 54.216 54.840 0.079 0.000 0.812 126 L CB 0.644 42.741 42.059 0.064 0.000 1.125 126 L HN 0.629 nan 8.230 nan 0.000 0.452 127 G N 1.638 110.503 108.800 0.108 0.000 2.432 127 G HA2 0.416 4.376 3.960 -0.001 0.000 0.257 127 G HA3 0.416 4.376 3.960 -0.001 0.000 0.257 127 G C -0.414 174.545 174.900 0.099 0.000 1.238 127 G CA -0.383 44.795 45.100 0.130 0.000 0.838 127 G HN 0.321 nan 8.290 nan 0.000 0.547 128 V N 3.169 123.151 119.914 0.113 0.000 2.432 128 V HA 0.270 4.390 4.120 -0.001 0.000 0.275 128 V C 0.484 176.610 176.094 0.053 0.000 1.043 128 V CA -0.374 61.973 62.300 0.079 0.000 0.925 128 V CB 0.903 32.782 31.823 0.093 0.000 0.985 128 V HN 0.483 nan 8.190 nan 0.000 0.466 129 L N 7.352 128.582 121.223 0.012 0.000 2.357 129 L HA 0.510 4.850 4.340 -0.001 0.000 0.273 129 L C -1.832 174.992 176.870 -0.077 0.000 1.080 129 L CA -1.766 53.052 54.840 -0.037 0.000 0.803 129 L CB 1.177 43.219 42.059 -0.029 0.000 1.174 129 L HN 0.442 nan 8.230 nan 0.000 0.443 130 P HA 0.120 nan 4.420 nan 0.000 0.270 130 P C -0.668 176.576 177.300 -0.093 0.000 1.223 130 P CA -0.415 62.567 63.100 -0.196 0.000 0.785 130 P CB 0.635 32.044 31.700 -0.485 0.000 0.923 131 R N 0.439 120.909 120.500 -0.051 0.000 2.590 131 R HA 0.338 4.678 4.340 -0.001 0.000 0.274 131 R C 0.376 176.657 176.300 -0.032 0.000 1.061 131 R CA -0.295 55.788 56.100 -0.029 0.000 1.081 131 R CB 0.282 30.575 30.300 -0.011 0.000 0.984 131 R HN 0.598 nan 8.270 nan 0.000 0.448 132 A N 1.753 124.558 122.820 -0.026 0.000 2.584 132 A HA 0.263 4.582 4.320 -0.001 0.000 0.239 132 A C 1.313 178.880 177.584 -0.028 0.000 1.043 132 A CA 1.007 53.028 52.037 -0.026 0.000 0.756 132 A CB -0.387 18.601 19.000 -0.021 0.000 0.963 132 A HN 0.976 nan 8.150 nan 0.000 0.511 133 G N 1.962 110.740 108.800 -0.036 0.000 2.217 133 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.246 133 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.246 133 G C 0.488 175.379 174.900 -0.015 0.000 0.990 133 G CA 0.409 45.489 45.100 -0.033 0.000 0.627 133 G HN 1.317 nan 8.290 nan 0.000 0.522 134 T N 2.995 117.550 114.554 0.001 0.000 2.793 134 T HA 0.464 4.814 4.350 -0.001 0.000 0.289 134 T C 0.394 175.134 174.700 0.068 0.000 0.956 134 T CA 0.380 62.505 62.100 0.041 0.000 1.177 134 T CB 0.855 69.767 68.868 0.073 0.000 0.897 134 T HN 0.258 nan 8.240 nan 0.000 0.533 135 I N 4.294 124.892 120.570 0.047 0.000 2.404 135 I HA 0.371 4.541 4.170 -0.001 0.000 0.293 135 I C 0.385 176.519 176.117 0.027 0.000 0.992 135 I CA -1.090 60.232 61.300 0.037 0.000 1.149 135 I CB 1.299 39.304 38.000 0.008 0.000 1.315 135 I HN 0.483 nan 8.210 nan 0.000 0.446 136 L N 4.359 125.584 121.223 0.002 0.000 2.395 136 L HA 0.534 4.874 4.340 -0.001 0.000 0.269 136 L C 0.862 177.712 176.870 -0.034 0.000 1.133 136 L CA -0.508 54.302 54.840 -0.050 0.000 0.812 136 L CB 1.101 43.076 42.059 -0.140 0.000 1.125 136 L HN 0.711 nan 8.230 nan 0.000 0.452 137 A N 2.315 125.115 122.820 -0.034 0.000 2.296 137 A HA 0.185 4.504 4.320 -0.001 0.000 0.264 137 A C -0.021 177.545 177.584 -0.029 0.000 1.097 137 A CA -0.392 51.632 52.037 -0.022 0.000 0.811 137 A CB 0.117 19.108 19.000 -0.016 0.000 1.072 137 A HN 0.793 nan 8.150 nan 0.000 0.495 138 N N -0.207 118.479 118.700 -0.023 0.000 2.441 138 N HA 0.043 4.782 4.740 -0.001 0.000 0.251 138 N C 0.232 175.725 175.510 -0.028 0.000 1.242 138 N CA 1.271 54.303 53.050 -0.030 0.000 0.898 138 N CB -0.191 38.278 38.487 -0.031 0.000 1.100 138 N HN 0.703 nan 8.380 nan 0.000 0.443 139 N N -0.434 118.244 118.700 -0.037 0.000 2.741 139 N HA -0.213 4.527 4.740 -0.001 0.000 0.250 139 N C -1.242 174.251 175.510 -0.029 0.000 1.115 139 N CA 0.736 53.767 53.050 -0.031 0.000 0.724 139 N CB -0.890 37.595 38.487 -0.003 0.000 1.090 139 N HN 0.357 nan 8.380 nan 0.000 0.558 140 S N 1.288 116.957 115.700 -0.053 0.000 2.562 140 S HA 0.200 4.669 4.470 -0.001 0.000 0.281 140 S C -1.981 172.593 174.600 -0.044 0.000 1.333 140 S CA -0.697 57.475 58.200 -0.046 0.000 1.052 140 S CB 0.737 63.884 63.200 -0.089 0.000 0.884 140 S HN 0.106 nan 8.310 nan 0.000 0.506 141 P HA 0.263 nan 4.420 nan 0.000 0.270 141 P C -0.941 176.465 177.300 0.176 0.000 1.242 141 P CA -0.122 63.102 63.100 0.206 0.000 0.768 141 P CB -0.073 31.839 31.700 0.353 0.000 0.820 142 c N 4.057 122.648 118.600 -0.014 0.000 2.994 142 c HA 0.565 5.135 4.570 -0.001 0.000 0.305 142 c C -0.937 173.079 174.090 -0.122 0.000 1.251 142 c CA -0.399 55.941 56.329 0.019 0.000 1.478 142 c CB 1.510 43.916 42.510 -0.173 0.000 1.922 142 c HN 0.509 nan 8.230 nan 0.000 0.472 143 Y N 1.082 121.371 120.300 -0.019 0.000 2.406 143 Y HA 0.656 5.206 4.550 -0.001 0.000 0.340 143 Y C -0.079 175.720 175.900 -0.168 0.000 0.975 143 Y CA -0.536 57.515 58.100 -0.082 0.000 1.056 143 Y CB 1.443 39.798 38.460 -0.176 0.000 1.210 143 Y HN 0.660 nan 8.280 nan 0.000 0.448 144 I N 4.016 124.576 120.570 -0.016 0.000 2.359 144 I HA 0.555 4.725 4.170 -0.001 0.000 0.294 144 I C -0.490 175.584 176.117 -0.072 0.000 0.987 144 I CA -0.099 61.191 61.300 -0.017 0.000 1.225 144 I CB 0.857 38.920 38.000 0.105 0.000 1.366 144 I HN 0.758 nan 8.210 nan 0.000 0.466 145 T N 2.925 117.400 114.554 -0.131 0.000 2.908 145 T HA 0.957 5.307 4.350 -0.001 0.000 0.290 145 T C -0.277 174.344 174.700 -0.131 0.000 1.034 145 T CA -0.606 61.376 62.100 -0.196 0.000 1.010 145 T CB 1.875 70.532 68.868 -0.351 0.000 1.068 145 T HN 1.028 nan 8.240 nan 0.000 0.481 146 G N -0.135 108.540 108.800 -0.209 0.000 2.316 146 G HA2 0.368 4.328 3.960 -0.001 0.000 0.296 146 G HA3 0.368 4.328 3.960 -0.001 0.000 0.296 146 G C -1.053 173.740 174.900 -0.179 0.000 1.399 146 G CA -0.875 44.155 45.100 -0.118 0.000 0.833 146 G HN 0.678 nan 8.290 nan 0.000 0.565 147 W N 0.890 122.167 121.300 -0.039 0.000 3.132 147 W HA 0.349 5.009 4.660 -0.001 0.000 0.364 147 W C 1.250 177.712 176.519 -0.095 0.000 1.129 147 W CA -0.103 57.151 57.345 -0.153 0.000 1.815 147 W CB 0.821 30.030 29.460 -0.420 0.000 1.099 147 W HN 0.839 nan 8.180 nan 0.000 0.605 148 G N 1.333 110.264 108.800 0.218 0.000 2.716 148 G HA2 0.212 4.172 3.960 -0.001 0.000 0.251 148 G HA3 0.212 4.172 3.960 -0.001 0.000 0.251 148 G C 0.191 175.169 174.900 0.129 0.000 1.224 148 G CA -0.615 44.599 45.100 0.190 0.000 0.891 148 G HN -0.028 nan 8.290 nan 0.000 0.561 149 L N 0.003 121.297 121.223 0.117 0.000 2.615 149 L HA 0.001 4.341 4.340 -0.001 0.000 0.284 149 L C 1.964 178.877 176.870 0.072 0.000 1.237 149 L CA 0.513 55.406 54.840 0.089 0.000 0.905 149 L CB 0.164 42.272 42.059 0.082 0.000 1.149 149 L HN 0.781 nan 8.230 nan 0.000 0.499 150 T N -0.666 113.925 114.554 0.062 0.000 3.107 150 T HA 0.163 4.512 4.350 -0.001 0.000 0.249 150 T C 0.770 175.498 174.700 0.046 0.000 1.096 150 T CA -0.045 62.086 62.100 0.052 0.000 1.012 150 T CB 0.216 69.113 68.868 0.048 0.000 0.977 150 T HN 0.487 nan 8.240 nan 0.000 0.527 151 R N 0.460 120.988 120.500 0.047 0.000 2.774 151 R HA 0.418 4.757 4.340 -0.001 0.000 0.272 151 R C -1.048 175.279 176.300 0.044 0.000 1.000 151 R CA -0.549 55.575 56.100 0.041 0.000 0.906 151 R CB 1.586 31.908 30.300 0.036 0.000 1.227 151 R HN 0.101 nan 8.270 nan 0.000 0.468 152 T N 3.056 117.634 114.554 0.040 0.000 2.853 152 T HA 0.035 4.385 4.350 -0.001 0.000 0.298 152 T C 0.573 175.296 174.700 0.038 0.000 0.978 152 T CA 0.264 62.389 62.100 0.041 0.000 1.152 152 T CB -0.089 68.799 68.868 0.034 0.000 0.914 152 T HN 0.486 nan 8.240 nan 0.000 0.539 153 N N 1.139 119.865 118.700 0.044 0.000 2.741 153 N HA -0.145 4.595 4.740 -0.001 0.000 0.250 153 N C 0.671 176.206 175.510 0.041 0.000 1.115 153 N CA 1.056 54.131 53.050 0.042 0.000 0.724 153 N CB -1.175 37.332 38.487 0.033 0.000 1.090 153 N HN 0.812 nan 8.380 nan 0.000 0.558 154 G N -0.143 108.685 108.800 0.046 0.000 3.022 154 G HA2 0.491 4.451 3.960 -0.001 0.000 0.157 154 G HA3 0.491 4.451 3.960 -0.001 0.000 0.157 154 G C 0.055 174.986 174.900 0.052 0.000 1.468 154 G CA 0.225 45.352 45.100 0.045 0.000 1.058 154 G HN 0.349 nan 8.290 nan 0.000 0.581 155 Q N -1.158 118.674 119.800 0.053 0.000 2.456 155 Q HA 0.593 4.933 4.340 -0.001 0.000 0.283 155 Q C -0.908 175.132 176.000 0.067 0.000 1.084 155 Q CA -0.924 54.914 55.803 0.059 0.000 0.801 155 Q CB 1.751 30.518 28.738 0.049 0.000 1.434 155 Q HN 0.359 nan 8.270 nan 0.000 0.419 156 L N 1.402 122.670 121.223 0.076 0.000 2.516 156 L HA 0.233 4.572 4.340 -0.001 0.000 0.288 156 L C 0.472 177.387 176.870 0.075 0.000 1.246 156 L CA 0.079 54.969 54.840 0.084 0.000 0.844 156 L CB 0.141 42.244 42.059 0.072 0.000 1.106 156 L HN 0.860 nan 8.230 nan 0.000 0.509 157 A N 2.386 125.264 122.820 0.096 0.000 2.304 157 A HA 0.262 4.581 4.320 -0.001 0.000 0.271 157 A C 0.692 178.353 177.584 0.129 0.000 1.091 157 A CA -0.319 51.775 52.037 0.095 0.000 0.812 157 A CB 0.729 19.779 19.000 0.082 0.000 1.056 157 A HN 0.884 nan 8.150 nan 0.000 0.489 158 Q N -0.342 119.517 119.800 0.097 0.000 2.204 158 Q HA 0.028 4.368 4.340 -0.001 0.000 0.198 158 Q C 0.500 176.589 176.000 0.148 0.000 0.946 158 Q CA 1.347 57.204 55.803 0.090 0.000 0.859 158 Q CB -0.106 28.658 28.738 0.043 0.000 0.946 158 Q HN 0.913 nan 8.270 nan 0.000 0.474 159 T N -1.210 113.383 114.554 0.066 0.000 2.925 159 T HA 0.451 4.801 4.350 -0.001 0.000 0.285 159 T C -0.239 174.338 174.700 -0.204 0.000 1.021 159 T CA -0.934 61.093 62.100 -0.121 0.000 1.042 159 T CB 1.555 70.316 68.868 -0.179 0.000 1.037 159 T HN 0.000 nan 8.240 nan 0.000 0.481 160 L N 2.827 123.755 121.223 -0.492 0.000 2.534 160 L HA 0.228 4.568 4.340 -0.001 0.000 0.271 160 L C 0.097 176.798 176.870 -0.282 0.000 1.178 160 L CA 0.656 55.058 54.840 -0.731 0.000 0.907 160 L CB -0.139 41.541 42.059 -0.632 0.000 1.164 160 L HN 0.624 nan 8.230 nan 0.000 0.482 161 Q N 4.563 124.210 119.800 -0.256 0.000 2.215 161 Q HA 0.481 4.821 4.340 -0.001 0.000 0.256 161 Q C -1.000 174.965 176.000 -0.059 0.000 0.972 161 Q CA -0.538 55.217 55.803 -0.081 0.000 0.889 161 Q CB 1.936 30.649 28.738 -0.040 0.000 1.281 161 Q HN 0.761 nan 8.270 nan 0.000 0.456 162 Q N -0.977 118.849 119.800 0.042 0.000 2.345 162 Q HA 0.868 5.207 4.340 -0.001 0.000 0.275 162 Q C -1.769 174.334 176.000 0.170 0.000 1.063 162 Q CA -1.098 54.760 55.803 0.091 0.000 0.819 162 Q CB 2.170 31.028 28.738 0.200 0.000 1.356 162 Q HN 0.538 nan 8.270 nan 0.000 0.418 163 A N 1.782 124.698 122.820 0.160 0.000 2.422 163 A HA 0.510 4.830 4.320 -0.001 0.000 0.302 163 A C -2.060 175.507 177.584 -0.028 0.000 1.041 163 A CA -0.671 51.434 52.037 0.113 0.000 0.708 163 A CB 1.255 20.289 19.000 0.057 0.000 1.257 163 A HN 0.715 nan 8.150 nan 0.000 0.414 164 Y N 2.404 122.529 120.300 -0.293 0.000 2.531 164 Y HA 0.494 5.043 4.550 -0.001 0.000 0.347 164 Y C -0.852 174.867 175.900 -0.302 0.000 1.024 164 Y CA -0.449 57.254 58.100 -0.661 0.000 1.306 164 Y CB 0.580 38.732 38.460 -0.513 0.000 1.149 164 Y HN 0.459 nan 8.280 nan 0.000 0.527 165 L N 10.678 131.505 121.223 -0.660 0.000 2.433 165 L HA 0.463 4.803 4.340 -0.001 0.000 0.256 165 L C -2.396 174.164 176.870 -0.516 0.000 1.063 165 L CA -2.194 52.385 54.840 -0.436 0.000 0.922 165 L CB 1.120 43.075 42.059 -0.172 0.000 1.238 165 L HN 0.498 nan 8.230 nan 0.000 0.466 166 P HA 0.156 nan 4.420 nan 0.000 0.271 166 P C -0.224 176.949 177.300 -0.211 0.000 1.216 166 P CA -0.240 62.611 63.100 -0.415 0.000 0.776 166 P CB 0.600 32.093 31.700 -0.346 0.000 0.881 167 T N -0.418 114.035 114.554 -0.167 0.000 2.900 167 T HA 0.277 4.626 4.350 -0.001 0.000 0.307 167 T C 0.136 174.800 174.700 -0.061 0.000 1.065 167 T CA -0.447 61.588 62.100 -0.108 0.000 1.105 167 T CB 0.118 68.918 68.868 -0.113 0.000 0.979 167 T HN 0.177 nan 8.240 nan 0.000 0.544 168 V N 3.707 123.604 119.914 -0.029 0.000 2.407 168 V HA 0.352 4.472 4.120 -0.001 0.000 0.291 168 V C -0.025 176.051 176.094 -0.030 0.000 1.018 168 V CA -1.141 61.140 62.300 -0.033 0.000 0.842 168 V CB 1.177 33.001 31.823 0.002 0.000 0.996 168 V HN 1.131 nan 8.190 nan 0.000 0.426 169 D N 2.860 123.234 120.400 -0.043 0.000 2.358 169 D HA -0.001 4.638 4.640 -0.001 0.000 0.244 169 D C 1.096 177.403 176.300 0.012 0.000 1.163 169 D CA -0.434 53.567 54.000 0.001 0.000 0.945 169 D CB 0.741 41.543 40.800 0.003 0.000 1.152 169 D HN 0.447 nan 8.370 nan 0.000 0.451 170 Y N 1.265 121.543 120.300 -0.037 0.000 2.096 170 Y HA -0.329 4.220 4.550 -0.001 0.000 0.278 170 Y C 2.402 178.284 175.900 -0.031 0.000 1.192 170 Y CA 3.061 61.147 58.100 -0.025 0.000 1.143 170 Y CB -0.709 37.742 38.460 -0.016 0.000 0.963 170 Y HN 0.515 nan 8.280 nan 0.000 0.505 171 A N 0.012 122.753 122.820 -0.131 0.000 1.902 171 A HA -0.156 4.163 4.320 -0.001 0.000 0.217 171 A C 2.337 179.767 177.584 -0.257 0.000 1.181 171 A CA 2.001 53.912 52.037 -0.210 0.000 0.623 171 A CB -1.051 17.915 19.000 -0.056 0.000 0.818 171 A HN 0.580 nan 8.150 nan 0.000 0.443 172 I N -1.387 119.030 120.570 -0.255 0.000 2.353 172 I HA -0.219 3.951 4.170 -0.001 0.000 0.248 172 I C 2.616 178.421 176.117 -0.519 0.000 1.119 172 I CA 0.873 61.927 61.300 -0.411 0.000 1.417 172 I CB -0.333 37.400 38.000 -0.444 0.000 1.078 172 I HN 0.508 nan 8.210 nan 0.000 0.421 173 c N 0.852 119.262 118.600 -0.317 0.000 2.466 173 c HA -0.088 4.481 4.570 -0.001 0.000 0.278 173 c C 3.093 177.181 174.090 -0.003 0.000 1.288 173 c CA 1.372 57.645 56.329 -0.094 0.000 1.722 173 c CB -0.920 41.606 42.510 0.026 0.000 2.017 173 c HN 0.610 nan 8.230 nan 0.000 0.488 174 S N 0.856 116.420 115.700 -0.227 0.000 2.720 174 S HA 0.054 4.523 4.470 -0.001 0.000 0.222 174 S C 0.591 175.137 174.600 -0.089 0.000 0.958 174 S CA 0.495 58.581 58.200 -0.189 0.000 0.943 174 S CB -0.736 62.123 63.200 -0.568 0.000 0.779 174 S HN 0.781 nan 8.310 nan 0.000 0.526 175 S N 0.245 115.915 115.700 -0.051 0.000 2.669 175 S HA 0.487 4.956 4.470 -0.001 0.000 0.270 175 S C 1.139 175.800 174.600 0.102 0.000 1.225 175 S CA -0.262 57.942 58.200 0.007 0.000 0.991 175 S CB 1.128 64.319 63.200 -0.014 0.000 0.987 175 S HN 0.140 nan 8.310 nan 0.000 0.552 176 S N 1.637 117.382 115.700 0.075 0.000 2.404 176 S HA -0.170 4.300 4.470 -0.001 0.000 0.230 176 S C 2.164 176.794 174.600 0.049 0.000 1.046 176 S CA 2.163 60.398 58.200 0.057 0.000 1.135 176 S CB -1.105 62.115 63.200 0.034 0.000 1.056 176 S HN 0.829 nan 8.310 nan 0.000 0.426 177 S N -0.136 115.603 115.700 0.064 0.000 2.440 177 S HA -0.082 4.388 4.470 -0.001 0.000 0.240 177 S C 1.052 175.538 174.600 -0.190 0.000 1.014 177 S CA 1.283 59.454 58.200 -0.049 0.000 0.980 177 S CB -0.307 62.875 63.200 -0.031 0.000 0.775 177 S HN 0.468 nan 8.310 nan 0.000 0.499 178 Y N -1.508 118.745 120.300 -0.079 0.000 2.854 178 Y HA 0.291 4.841 4.550 -0.000 0.000 0.174 178 Y C 1.514 177.327 175.900 -0.145 0.000 0.895 178 Y CA -0.628 57.405 58.100 -0.111 0.000 1.392 178 Y CB -0.546 37.914 38.460 -0.001 0.000 1.071 178 Y HN 0.089 nan 8.280 nan 0.000 0.446 179 W N 0.381 121.796 121.300 0.191 0.000 3.211 179 W HA 0.339 4.998 4.660 -0.001 0.000 0.292 179 W C 1.278 177.851 176.519 0.090 0.000 1.268 179 W CA 0.787 58.209 57.345 0.128 0.000 1.702 179 W CB 0.014 29.561 29.460 0.145 0.000 1.092 179 W HN 0.663 nan 8.180 nan 0.000 0.643 180 G N 0.856 109.809 108.800 0.255 0.000 2.611 180 G HA2 -0.410 3.550 3.960 -0.001 0.000 0.301 180 G HA3 -0.410 3.550 3.960 -0.001 0.000 0.301 180 G C 1.073 176.062 174.900 0.148 0.000 1.233 180 G CA 0.697 45.888 45.100 0.151 0.000 0.993 180 G HN 0.089 nan 8.290 nan 0.000 0.553 181 S N 0.206 115.983 115.700 0.130 0.000 2.515 181 S HA 0.044 4.514 4.470 -0.001 0.000 0.231 181 S C 2.345 177.031 174.600 0.145 0.000 0.987 181 S CA 1.802 60.074 58.200 0.119 0.000 0.936 181 S CB -0.251 63.000 63.200 0.086 0.000 0.766 181 S HN 0.765 nan 8.310 nan 0.000 0.528 182 T N 2.213 116.888 114.554 0.201 0.000 2.833 182 T HA -0.033 4.317 4.350 -0.001 0.000 0.269 182 T C 0.933 175.746 174.700 0.187 0.000 1.054 182 T CA 0.886 63.102 62.100 0.194 0.000 1.135 182 T CB -0.342 68.729 68.868 0.338 0.000 0.869 182 T HN 0.424 nan 8.240 nan 0.000 0.466 183 V N -0.020 120.012 119.914 0.197 0.000 2.567 183 V HA 0.706 4.826 4.120 -0.001 0.000 0.289 183 V C -0.334 175.894 176.094 0.224 0.000 1.049 183 V CA -1.259 61.133 62.300 0.154 0.000 0.969 183 V CB 1.378 33.256 31.823 0.092 0.000 0.995 183 V HN -0.073 nan 8.190 nan 0.000 0.471 184 K N 2.081 122.598 120.400 0.195 0.000 2.280 184 K HA 0.440 4.760 4.320 -0.001 0.000 0.234 184 K C 0.960 177.622 176.600 0.104 0.000 1.028 184 K CA -0.697 55.696 56.287 0.177 0.000 0.882 184 K CB 0.801 33.326 32.500 0.042 0.000 1.194 184 K HN 0.653 nan 8.250 nan 0.000 0.458 185 N N 0.143 118.733 118.700 -0.183 0.000 2.512 185 N HA -0.106 4.633 4.740 -0.001 0.000 0.183 185 N C 0.129 175.531 175.510 -0.181 0.000 1.073 185 N CA 0.781 53.591 53.050 -0.400 0.000 0.911 185 N CB 0.259 38.398 38.487 -0.580 0.000 0.964 185 N HN 0.534 nan 8.380 nan 0.000 0.447 186 S N -0.531 115.094 115.700 -0.124 0.000 2.701 186 S HA 0.206 4.675 4.470 -0.001 0.000 0.220 186 S C 0.620 175.222 174.600 0.004 0.000 0.954 186 S CA -0.178 57.966 58.200 -0.094 0.000 0.936 186 S CB -0.018 63.086 63.200 -0.160 0.000 0.777 186 S HN 0.140 nan 8.310 nan 0.000 0.518 187 M N 1.102 120.708 119.600 0.010 0.000 2.591 187 M HA 0.518 4.997 4.480 -0.001 0.000 0.306 187 M C -1.291 175.039 176.300 0.049 0.000 1.190 187 M CA -0.753 54.564 55.300 0.028 0.000 0.889 187 M CB 2.532 35.128 32.600 -0.007 0.000 1.728 187 M HN -0.143 nan 8.290 nan 0.000 0.458 188 V N 1.148 121.104 119.914 0.071 0.000 2.483 188 V HA 0.409 4.529 4.120 -0.001 0.000 0.295 188 V C -0.621 175.543 176.094 0.116 0.000 1.035 188 V CA -0.672 61.671 62.300 0.071 0.000 0.896 188 V CB 1.638 33.466 31.823 0.009 0.000 0.986 188 V HN 0.959 nan 8.190 nan 0.000 0.447 189 c N 3.809 122.459 118.600 0.082 0.000 2.366 189 c HA 0.955 5.525 4.570 -0.001 0.000 0.345 189 c C 0.457 174.617 174.090 0.116 0.000 1.209 189 c CA -0.540 55.857 56.329 0.113 0.000 2.050 189 c CB 0.648 43.219 42.510 0.102 0.000 2.359 189 c HN 1.045 nan 8.230 nan 0.000 0.527 190 A N 2.009 124.946 122.820 0.195 0.000 2.547 190 A HA 0.886 5.206 4.320 -0.001 0.000 0.297 190 A C 0.065 177.719 177.584 0.115 0.000 1.056 190 A CA 0.500 52.588 52.037 0.085 0.000 0.688 190 A CB 0.872 19.847 19.000 -0.041 0.000 1.282 190 A HN 2.428 nan 8.150 nan 0.000 0.400 191 G N 1.051 109.865 108.800 0.024 0.000 2.603 191 G HA2 0.428 4.387 3.960 -0.001 0.000 0.245 191 G HA3 0.428 4.387 3.960 -0.001 0.000 0.245 191 G C 1.430 176.373 174.900 0.072 0.000 1.195 191 G CA 1.456 46.569 45.100 0.022 0.000 0.953 191 G HN 2.873 nan 8.290 nan 0.000 0.566 192 G N -0.317 108.532 108.800 0.081 0.000 2.136 192 G HA2 -0.018 3.942 3.960 -0.001 0.000 0.242 192 G HA3 -0.018 3.942 3.960 -0.001 0.000 0.242 192 G C 0.736 175.654 174.900 0.030 0.000 0.989 192 G CA 1.396 46.542 45.100 0.076 0.000 0.682 192 G HN 2.179 nan 8.290 nan 0.000 0.522 193 D N -0.362 120.053 120.400 0.026 0.000 2.355 193 D HA 0.337 4.977 4.640 -0.001 0.000 0.218 193 D C 1.940 178.241 176.300 0.001 0.000 1.004 193 D CA 0.939 54.948 54.000 0.014 0.000 0.880 193 D CB -0.599 40.215 40.800 0.022 0.000 0.911 193 D HN 1.613 nan 8.370 nan 0.000 0.528 194 G N -0.835 107.965 108.800 -0.002 0.000 2.176 194 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.253 194 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.253 194 G C 0.847 175.751 174.900 0.007 0.000 0.979 194 G CA 0.419 45.515 45.100 -0.007 0.000 0.641 194 G HN 0.389 nan 8.290 nan 0.000 0.530 195 V N -0.649 119.275 119.914 0.017 0.000 3.137 195 V HA 0.380 4.499 4.120 -0.001 0.000 0.236 195 V C 1.306 177.418 176.094 0.030 0.000 1.260 195 V CA 1.187 63.501 62.300 0.023 0.000 1.244 195 V CB 0.309 32.148 31.823 0.028 0.000 1.016 195 V HN 0.311 nan 8.190 nan 0.000 0.477 196 R N 0.672 121.191 120.500 0.032 0.000 2.637 196 R HA 0.731 5.071 4.340 -0.001 0.000 0.291 196 R C -0.652 175.670 176.300 0.037 0.000 0.963 196 R CA 0.301 56.422 56.100 0.035 0.000 0.901 196 R CB 2.089 32.407 30.300 0.031 0.000 1.160 196 R HN 0.524 nan 8.270 nan 0.000 0.457 197 S N -0.221 115.505 115.700 0.043 0.000 2.643 197 S HA 0.445 4.915 4.470 -0.001 0.000 0.266 197 S C -0.382 174.246 174.600 0.047 0.000 1.130 197 S CA -0.912 57.318 58.200 0.049 0.000 0.817 197 S CB 0.795 64.025 63.200 0.050 0.000 1.107 197 S HN 0.690 nan 8.310 nan 0.000 0.471 198 G N -0.612 108.207 108.800 0.032 0.000 2.606 198 G HA2 0.551 4.511 3.960 -0.001 0.000 0.252 198 G HA3 0.551 4.511 3.960 -0.001 0.000 0.252 198 G C -0.123 174.795 174.900 0.029 0.000 1.206 198 G CA -0.007 45.100 45.100 0.012 0.000 0.861 198 G HN 1.259 nan 8.290 nan 0.000 0.561 199 c N -0.973 117.655 118.600 0.048 0.000 3.314 199 c HA 0.533 5.102 4.570 -0.001 0.000 0.344 199 c C -0.606 173.538 174.090 0.090 0.000 1.461 199 c CA -0.720 55.649 56.329 0.066 0.000 1.249 199 c CB 1.029 43.580 42.510 0.068 0.000 1.632 199 c HN 0.822 nan 8.230 nan 0.000 0.452 200 Q N 0.757 120.617 119.800 0.101 0.000 2.304 200 Q HA 0.415 4.755 4.340 -0.001 0.000 0.301 200 Q C 1.053 177.152 176.000 0.166 0.000 1.063 200 Q CA 2.198 58.076 55.803 0.126 0.000 0.947 200 Q CB 0.214 29.021 28.738 0.116 0.000 1.201 200 Q HN 1.536 nan 8.270 nan 0.000 0.389 201 G N 2.279 111.199 108.800 0.200 0.000 2.258 201 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.233 201 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.233 201 G C 0.512 175.614 174.900 0.336 0.000 1.006 201 G CA 0.174 45.447 45.100 0.288 0.000 0.620 201 G HN 0.639 nan 8.290 nan 0.000 0.511 202 D N 1.121 121.654 120.400 0.223 0.000 2.348 202 D HA 0.201 4.841 4.640 -0.001 0.000 0.211 202 D C 1.329 177.698 176.300 0.116 0.000 0.998 202 D CA 0.690 54.800 54.000 0.183 0.000 0.873 202 D CB 0.146 41.011 40.800 0.109 0.000 0.925 202 D HN 0.373 nan 8.370 nan 0.000 0.524 203 S N -0.520 115.240 115.700 0.101 0.000 2.558 203 S HA 0.302 4.772 4.470 -0.001 0.000 0.291 203 S C 1.580 176.153 174.600 -0.045 0.000 1.306 203 S CA 0.765 58.990 58.200 0.041 0.000 1.056 203 S CB 1.078 64.354 63.200 0.127 0.000 0.836 203 S HN 0.468 nan 8.310 nan 0.000 0.504 204 G N 2.034 110.775 108.800 -0.099 0.000 2.268 204 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.240 204 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.240 204 G C 0.469 175.354 174.900 -0.027 0.000 1.010 204 G CA -0.020 45.011 45.100 -0.115 0.000 0.618 204 G HN 1.133 nan 8.290 nan 0.000 0.516 205 G N 1.216 110.032 108.800 0.026 0.000 2.651 205 G HA2 0.559 4.519 3.960 -0.001 0.000 0.260 205 G HA3 0.559 4.519 3.960 -0.001 0.000 0.260 205 G C -1.888 173.016 174.900 0.007 0.000 1.216 205 G CA -0.087 45.040 45.100 0.045 0.000 0.913 205 G HN 0.414 nan 8.290 nan 0.000 0.535 206 P HA 0.258 nan 4.420 nan 0.000 0.284 206 P C -1.004 176.050 177.300 -0.409 0.000 1.253 206 P CA -0.510 62.411 63.100 -0.298 0.000 0.800 206 P CB 1.871 33.265 31.700 -0.510 0.000 0.961 207 L N 4.675 125.673 121.223 -0.376 0.000 2.294 207 L HA 0.354 4.694 4.340 -0.001 0.000 0.283 207 L C -0.231 176.438 176.870 -0.336 0.000 1.015 207 L CA -0.415 54.144 54.840 -0.469 0.000 0.831 207 L CB 0.128 41.661 42.059 -0.876 0.000 1.217 207 L HN 0.357 nan 8.230 nan 0.000 0.420 208 H N 4.558 123.561 119.070 -0.113 0.000 2.594 208 H HA 0.360 4.916 4.556 -0.001 0.000 0.304 208 H C -0.781 174.699 175.328 0.254 0.000 1.068 208 H CA -0.529 55.564 56.048 0.075 0.000 1.308 208 H CB 0.943 30.659 29.762 -0.078 0.000 1.409 208 H HN 0.569 nan 8.280 nan 0.000 0.460 209 c N 4.419 123.259 118.600 0.399 0.000 2.455 209 c HA 0.234 4.804 4.570 -0.001 0.000 0.320 209 c C 0.797 174.998 174.090 0.184 0.000 1.226 209 c CA -0.918 55.554 56.329 0.239 0.000 1.569 209 c CB 1.415 43.828 42.510 -0.162 0.000 2.200 209 c HN 0.724 nan 8.230 nan 0.000 0.491 210 L N 3.566 124.809 121.223 0.033 0.000 2.433 210 L HA 0.421 4.760 4.340 -0.001 0.000 0.275 210 L C -0.862 175.908 176.870 -0.168 0.000 1.128 210 L CA 0.517 55.143 54.840 -0.357 0.000 0.875 210 L CB 0.445 42.315 42.059 -0.315 0.000 1.171 210 L HN 0.538 nan 8.230 nan 0.000 0.463 211 V N 4.748 124.581 119.914 -0.134 0.000 2.524 211 V HA 0.225 4.345 4.120 -0.001 0.000 0.297 211 V C 0.063 176.131 176.094 -0.043 0.000 1.035 211 V CA -0.793 61.476 62.300 -0.051 0.000 0.867 211 V CB 1.557 33.403 31.823 0.038 0.000 1.004 211 V HN 0.928 nan 8.190 nan 0.000 0.426 212 N N 4.107 122.782 118.700 -0.041 0.000 2.705 212 N HA -0.216 4.523 4.740 -0.001 0.000 0.255 212 N C 1.128 176.607 175.510 -0.051 0.000 1.008 212 N CA 0.867 53.896 53.050 -0.034 0.000 0.742 212 N CB -0.609 37.869 38.487 -0.015 0.000 0.906 212 N HN 1.445 nan 8.380 nan 0.000 0.541 213 G N -0.818 107.933 108.800 -0.081 0.000 2.175 213 G HA2 -0.388 3.572 3.960 -0.001 0.000 0.265 213 G HA3 -0.388 3.572 3.960 -0.001 0.000 0.265 213 G C -0.120 174.703 174.900 -0.129 0.000 0.979 213 G CA 0.815 45.856 45.100 -0.099 0.000 0.663 213 G HN 0.626 nan 8.290 nan 0.000 0.533 214 Q N -0.784 118.934 119.800 -0.136 0.000 2.337 214 Q HA 0.564 4.903 4.340 -0.001 0.000 0.270 214 Q C -1.024 174.902 176.000 -0.123 0.000 1.043 214 Q CA -1.048 54.701 55.803 -0.089 0.000 0.794 214 Q CB 1.171 29.903 28.738 -0.010 0.000 1.281 214 Q HN 0.201 nan 8.270 nan 0.000 0.446 215 Y N 1.253 121.624 120.300 0.118 0.000 2.480 215 Y HA 0.391 4.941 4.550 -0.001 0.000 0.341 215 Y C 0.298 176.325 175.900 0.212 0.000 1.031 215 Y CA 0.126 58.346 58.100 0.199 0.000 1.295 215 Y CB 1.102 39.730 38.460 0.280 0.000 1.162 215 Y HN 0.582 nan 8.280 nan 0.000 0.523 216 A N 2.990 126.024 122.820 0.356 0.000 2.355 216 A HA 0.705 5.025 4.320 -0.001 0.000 0.324 216 A C -1.062 176.732 177.584 0.350 0.000 1.117 216 A CA -0.836 51.384 52.037 0.305 0.000 0.785 216 A CB 0.869 20.012 19.000 0.238 0.000 1.254 216 A HN 0.469 nan 8.150 nan 0.000 0.453 217 V N 3.605 123.633 119.914 0.190 0.000 2.370 217 V HA 0.124 4.244 4.120 -0.001 0.000 0.257 217 V C 0.804 176.896 176.094 -0.003 0.000 1.064 217 V CA 0.189 62.537 62.300 0.080 0.000 0.975 217 V CB -0.701 31.141 31.823 0.031 0.000 1.067 217 V HN 1.006 nan 8.190 nan 0.000 0.485 218 H N 3.041 122.080 119.070 -0.051 0.000 2.595 218 H HA 0.278 4.834 4.556 -0.001 0.000 0.265 218 H C 1.095 176.370 175.328 -0.088 0.000 0.953 218 H CA 0.643 56.657 56.048 -0.057 0.000 1.197 218 H CB 1.524 31.241 29.762 -0.074 0.000 1.438 218 H HN 0.691 nan 8.280 nan 0.000 0.531 219 G N 0.650 109.419 108.800 -0.052 0.000 2.571 219 G HA2 0.455 4.415 3.960 -0.001 0.000 0.304 219 G HA3 0.455 4.415 3.960 -0.001 0.000 0.304 219 G C -1.272 173.683 174.900 0.092 0.000 1.314 219 G CA -0.315 44.776 45.100 -0.015 0.000 0.975 219 G HN -0.023 nan 8.290 nan 0.000 0.485 220 V N 1.364 121.377 119.914 0.164 0.000 2.378 220 V HA 0.350 4.470 4.120 -0.001 0.000 0.288 220 V C 0.423 176.594 176.094 0.129 0.000 1.016 220 V CA -0.671 61.686 62.300 0.096 0.000 0.840 220 V CB 1.408 33.219 31.823 -0.020 0.000 0.994 220 V HN 0.822 nan 8.190 nan 0.000 0.431 221 T N 3.463 118.075 114.554 0.098 0.000 2.902 221 T HA 0.122 4.472 4.350 -0.001 0.000 0.301 221 T C 0.972 175.585 174.700 -0.146 0.000 1.012 221 T CA 0.748 62.730 62.100 -0.196 0.000 1.151 221 T CB 1.117 69.898 68.868 -0.145 0.000 0.946 221 T HN 0.836 nan 8.240 nan 0.000 0.542 222 S N 2.118 117.688 115.700 -0.217 0.000 3.186 222 S HA 0.446 4.916 4.470 -0.001 0.000 0.253 222 S C -0.294 174.399 174.600 0.155 0.000 1.071 222 S CA -0.467 57.761 58.200 0.047 0.000 0.796 222 S CB 0.261 63.485 63.200 0.040 0.000 0.818 222 S HN 0.689 nan 8.310 nan 0.000 0.498 223 F N 1.298 121.126 119.950 -0.204 0.000 2.686 223 F HA 0.806 5.332 4.527 -0.001 0.000 0.311 223 F C -0.864 174.840 175.800 -0.159 0.000 1.128 223 F CA -1.022 56.875 58.000 -0.172 0.000 0.946 223 F CB 1.298 40.190 39.000 -0.179 0.000 1.336 223 F HN 0.100 nan 8.300 nan 0.000 0.457 224 V N -1.379 118.686 119.914 0.252 0.000 3.145 224 V HA 0.753 4.873 4.120 -0.001 0.000 0.311 224 V C -0.074 176.351 176.094 0.552 0.000 1.238 224 V CA -0.752 61.741 62.300 0.322 0.000 1.066 224 V CB 0.912 32.840 31.823 0.174 0.000 1.144 224 V HN 1.150 nan 8.190 nan 0.000 0.465 225 S N -0.332 115.688 115.700 0.534 0.000 2.572 225 S HA 0.264 4.734 4.470 -0.001 0.000 0.279 225 S C 1.117 175.837 174.600 0.199 0.000 1.341 225 S CA -0.185 58.241 58.200 0.376 0.000 1.043 225 S CB 0.454 63.705 63.200 0.085 0.000 0.887 225 S HN 0.751 nan 8.310 nan 0.000 0.516 226 R N 2.819 123.406 120.500 0.145 0.000 2.235 226 R HA 0.046 4.386 4.340 -0.001 0.000 0.213 226 R C 1.648 177.974 176.300 0.044 0.000 1.059 226 R CA 0.767 56.913 56.100 0.077 0.000 0.997 226 R CB -0.339 29.990 30.300 0.049 0.000 0.884 226 R HN 0.649 nan 8.270 nan 0.000 0.462 227 L N -0.458 120.782 121.223 0.028 0.000 2.313 227 L HA 0.091 4.430 4.340 -0.001 0.000 0.214 227 L C 1.046 177.923 176.870 0.012 0.000 1.119 227 L CA 0.454 55.296 54.840 0.002 0.000 0.809 227 L CB -0.153 41.886 42.059 -0.032 0.000 0.933 227 L HN 0.249 nan 8.230 nan 0.000 0.449 228 G N -2.912 105.908 108.800 0.033 0.000 2.350 228 G HA2 0.021 3.981 3.960 -0.001 0.000 0.305 228 G HA3 0.021 3.981 3.960 -0.001 0.000 0.305 228 G C -0.146 174.787 174.900 0.055 0.000 1.479 228 G CA -0.453 44.670 45.100 0.038 0.000 0.949 228 G HN -0.181 nan 8.290 nan 0.000 0.651 229 c N 0.213 118.847 118.600 0.056 0.000 2.442 229 c HA 0.040 4.609 4.570 -0.001 0.000 0.279 229 c C 1.497 175.621 174.090 0.057 0.000 1.237 229 c CA 1.186 57.554 56.329 0.065 0.000 1.722 229 c CB -0.911 41.633 42.510 0.057 0.000 2.056 229 c HN 0.802 nan 8.230 nan 0.000 0.469 230 N N 1.179 119.902 118.700 0.038 0.000 2.767 230 N HA 0.336 5.075 4.740 -0.001 0.000 0.238 230 N C -1.263 174.250 175.510 0.006 0.000 1.083 230 N CA 0.215 53.282 53.050 0.027 0.000 0.964 230 N CB 0.581 39.083 38.487 0.025 0.000 1.252 230 N HN 0.246 nan 8.380 nan 0.000 0.512 231 V N 1.423 121.333 119.914 -0.006 0.000 2.540 231 V HA 0.317 4.436 4.120 -0.001 0.000 0.302 231 V C 0.346 176.393 176.094 -0.078 0.000 1.035 231 V CA -0.738 61.532 62.300 -0.050 0.000 0.873 231 V CB 1.795 33.575 31.823 -0.073 0.000 0.992 231 V HN 0.529 nan 8.190 nan 0.000 0.428 232 T N 5.730 120.227 114.554 -0.094 0.000 2.888 232 T HA 0.219 4.568 4.350 -0.001 0.000 0.301 232 T C 0.899 175.465 174.700 -0.223 0.000 1.001 232 T CA -0.085 61.944 62.100 -0.119 0.000 1.147 232 T CB 0.040 68.847 68.868 -0.101 0.000 0.931 232 T HN 0.751 nan 8.240 nan 0.000 0.541 233 R N 0.178 120.518 120.500 -0.267 0.000 3.953 233 R HA -0.128 4.212 4.340 -0.001 0.000 0.340 233 R C -0.548 175.482 176.300 -0.450 0.000 1.195 233 R CA 0.684 56.458 56.100 -0.544 0.000 0.929 233 R CB -1.107 28.655 30.300 -0.897 0.000 1.402 233 R HN 0.492 nan 8.270 nan 0.000 0.540 234 K N 0.676 120.917 120.400 -0.265 0.000 2.679 234 K HA 0.282 4.602 4.320 -0.001 0.000 0.188 234 K C -2.257 174.462 176.600 0.198 0.000 1.055 234 K CA -1.657 54.441 56.287 -0.316 0.000 1.006 234 K CB 1.808 34.028 32.500 -0.467 0.000 1.317 234 K HN 0.060 nan 8.250 nan 0.000 0.584 235 P HA -0.006 nan 4.420 nan 0.000 0.271 235 P C -0.157 177.337 177.300 0.322 0.000 1.233 235 P CA -0.035 63.264 63.100 0.331 0.000 0.789 235 P CB 0.455 32.337 31.700 0.304 0.000 0.951 236 T N 0.606 115.237 114.554 0.127 0.000 2.930 236 T HA 0.201 4.551 4.350 -0.001 0.000 0.306 236 T C 0.297 174.797 174.700 -0.332 0.000 1.045 236 T CA -0.065 61.955 62.100 -0.133 0.000 1.134 236 T CB 0.134 68.893 68.868 -0.180 0.000 0.961 236 T HN 0.117 nan 8.240 nan 0.000 0.545 237 V N 3.823 123.274 119.914 -0.771 0.000 2.513 237 V HA 0.601 4.721 4.120 -0.001 0.000 0.299 237 V C -0.755 174.838 176.094 -0.836 0.000 1.035 237 V CA -0.739 61.047 62.300 -0.856 0.000 0.889 237 V CB 1.150 31.922 31.823 -1.750 0.000 0.988 237 V HN 0.720 nan 8.190 nan 0.000 0.440 238 F N 0.669 120.426 119.950 -0.322 0.000 2.546 238 F HA 0.513 5.039 4.527 -0.000 0.000 0.320 238 F C 0.711 176.428 175.800 -0.139 0.000 1.076 238 F CA -0.803 57.086 58.000 -0.185 0.000 0.928 238 F CB 1.757 40.684 39.000 -0.121 0.000 1.189 238 F HN 0.296 nan 8.300 nan 0.000 0.465 239 T N 2.021 116.619 114.554 0.075 0.000 2.834 239 T HA 0.139 4.489 4.350 -0.001 0.000 0.298 239 T C 0.385 175.147 174.700 0.103 0.000 0.966 239 T CA -0.358 61.766 62.100 0.040 0.000 1.141 239 T CB 0.128 68.949 68.868 -0.079 0.000 0.905 239 T HN 0.392 nan 8.240 nan 0.000 0.535 240 R N 3.505 124.084 120.500 0.131 0.000 2.357 240 R HA 0.118 4.457 4.340 -0.001 0.000 0.330 240 R C 1.235 177.654 176.300 0.198 0.000 1.102 240 R CA -0.268 55.908 56.100 0.127 0.000 0.974 240 R CB -0.121 30.225 30.300 0.076 0.000 1.002 240 R HN 0.525 nan 8.270 nan 0.000 0.463 241 V N 2.427 122.418 119.914 0.128 0.000 2.324 241 V HA -0.322 3.798 4.120 -0.001 0.000 0.250 241 V C 2.147 178.312 176.094 0.119 0.000 1.060 241 V CA 2.411 64.790 62.300 0.131 0.000 1.042 241 V CB -0.398 31.435 31.823 0.016 0.000 0.650 241 V HN 0.871 nan 8.190 nan 0.000 0.450 242 S N 0.561 116.272 115.700 0.018 0.000 2.515 242 S HA 0.056 4.526 4.470 -0.001 0.000 0.231 242 S C 1.777 176.356 174.600 -0.034 0.000 0.987 242 S CA 0.870 59.057 58.200 -0.021 0.000 0.936 242 S CB -0.258 62.910 63.200 -0.054 0.000 0.766 242 S HN 0.580 nan 8.310 nan 0.000 0.528 243 A N -0.155 122.625 122.820 -0.065 0.000 2.238 243 A HA 0.344 4.664 4.320 -0.001 0.000 0.208 243 A C 0.811 178.101 177.584 -0.490 0.000 1.177 243 A CA 0.192 52.048 52.037 -0.301 0.000 0.804 243 A CB -0.452 18.283 19.000 -0.441 0.000 0.823 243 A HN 0.648 nan 8.150 nan 0.000 0.482 244 Y N -1.460 118.879 120.300 0.064 0.000 2.738 244 Y HA 0.257 4.806 4.550 -0.001 0.000 0.249 244 Y C 1.367 177.376 175.900 0.182 0.000 1.157 244 Y CA -0.866 57.334 58.100 0.168 0.000 1.189 244 Y CB 0.433 39.022 38.460 0.215 0.000 1.262 244 Y HN 0.128 nan 8.280 nan 0.000 0.554 245 I N -0.740 119.925 120.570 0.159 0.000 2.226 245 I HA -0.238 3.932 4.170 -0.001 0.000 0.245 245 I C 2.149 178.306 176.117 0.067 0.000 1.100 245 I CA 1.256 62.610 61.300 0.090 0.000 1.374 245 I CB -1.141 36.874 38.000 0.025 0.000 1.057 245 I HN 0.132 nan 8.210 nan 0.000 0.413 246 S N -0.123 115.620 115.700 0.073 0.000 2.356 246 S HA -0.238 4.232 4.470 -0.001 0.000 0.223 246 S C 1.728 176.376 174.600 0.079 0.000 1.032 246 S CA 1.407 59.637 58.200 0.051 0.000 1.005 246 S CB -0.484 62.745 63.200 0.048 0.000 0.867 246 S HN 0.597 nan 8.310 nan 0.000 0.449 247 W N 2.108 123.422 121.300 0.024 0.000 2.335 247 W HA -0.145 4.515 4.660 -0.000 0.000 0.311 247 W C 1.695 178.199 176.519 -0.026 0.000 1.213 247 W CA 1.280 58.640 57.345 0.025 0.000 1.274 247 W CB -0.580 28.984 29.460 0.173 0.000 1.148 247 W HN 0.233 nan 8.180 nan 0.000 0.498 248 I N 0.986 121.534 120.570 -0.038 0.000 2.226 248 I HA -0.378 3.792 4.170 -0.001 0.000 0.245 248 I C 2.225 178.097 176.117 -0.409 0.000 1.100 248 I CA 1.606 62.713 61.300 -0.321 0.000 1.374 248 I CB -0.767 37.197 38.000 -0.061 0.000 1.057 248 I HN 0.040 nan 8.210 nan 0.000 0.413 249 N N 0.939 119.493 118.700 -0.243 0.000 2.142 249 N HA -0.155 4.584 4.740 -0.001 0.000 0.186 249 N C 1.521 176.867 175.510 -0.273 0.000 1.023 249 N CA 1.445 54.354 53.050 -0.235 0.000 0.852 249 N CB -0.721 37.685 38.487 -0.134 0.000 0.998 249 N HN 0.499 nan 8.380 nan 0.000 0.424 250 N N 0.255 118.797 118.700 -0.263 0.000 2.166 250 N HA -0.078 4.661 4.740 -0.001 0.000 0.186 250 N C 1.727 177.031 175.510 -0.344 0.000 1.019 250 N CA 0.665 53.566 53.050 -0.249 0.000 0.856 250 N CB 0.146 38.518 38.487 -0.193 0.000 0.993 250 N HN -0.026 nan 8.380 nan 0.000 0.426 251 V N 1.308 120.886 119.914 -0.561 0.000 2.323 251 V HA -0.164 3.955 4.120 -0.001 0.000 0.244 251 V C 2.004 177.766 176.094 -0.554 0.000 1.041 251 V CA 1.391 63.336 62.300 -0.592 0.000 1.025 251 V CB -0.427 30.848 31.823 -0.914 0.000 0.656 251 V HN 0.278 nan 8.190 nan 0.000 0.451 252 I N 0.743 120.865 120.570 -0.746 0.000 2.361 252 I HA -0.205 3.965 4.170 -0.001 0.000 0.251 252 I C 2.616 178.567 176.117 -0.276 0.000 1.133 252 I CA 1.313 62.166 61.300 -0.744 0.000 1.413 252 I CB -0.585 36.928 38.000 -0.811 0.000 1.073 252 I HN 0.266 nan 8.210 nan 0.000 0.424 253 A N 0.773 123.449 122.820 -0.239 0.000 1.902 253 A HA -0.194 4.125 4.320 -0.001 0.000 0.217 253 A C 2.484 180.024 177.584 -0.074 0.000 1.181 253 A CA 2.249 54.209 52.037 -0.128 0.000 0.623 253 A CB -0.653 18.271 19.000 -0.127 0.000 0.818 253 A HN 0.508 nan 8.150 nan 0.000 0.443 254 S N -0.597 115.052 115.700 -0.085 0.000 2.470 254 S HA 0.086 4.556 4.470 -0.001 0.000 0.222 254 S C 0.842 175.456 174.600 0.023 0.000 1.024 254 S CA -0.183 57.997 58.200 -0.033 0.000 0.931 254 S CB -0.264 62.908 63.200 -0.046 0.000 0.791 254 S HN 0.608 nan 8.310 nan 0.000 0.513 255 N N 0.000 118.741 118.700 0.069 0.000 1.763 255 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 255 N CA 0.000 53.175 53.050 0.208 0.000 0.885 255 N CB 0.000 38.708 38.487 0.369 0.000 1.341 255 N HN 0.000 nan 8.380 nan 0.000 0.667