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 2fu6_1_A DATA FIRST_RESID 24 DATA SEQUENCE EVPLPQLRAY TVDASWLQPM APLQIADHTW QIGTXXXXXX XXXEDLTALL DATA SEQUENCE VQTPDGAVLL DGGMXPQMAS HLLDNMKARG VTPRDLRLIL LSHAHADHAG DATA SEQUENCE PVAELKRRTG AKVAANAESA VLLARGGSDD LHFGXXDGIT YPPXANADRI DATA SEQUENCE VMDGEVITVG GIVFTAHFXM AGHTPGSTAW TWTDTRNGKP VRIAYADSLX DATA SEQUENCE XSAPGYQLQG NPRYPHLIED YRRSFATVRA LPcDVLLTPH PGASNWDYAA DATA SEQUENCE GAXXXXXXXX XXXXRAGAKA LTcKAYADAA EQKFDGQLAK ETAG 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 24 E HA 0.000 nan 4.350 nan 0.000 0.291 24 E C 0.000 176.602 176.600 0.002 0.000 1.382 24 E CA 0.000 56.401 56.400 0.002 0.000 0.976 24 E CB 0.000 29.701 29.700 0.002 0.000 0.812 25 V N 4.185 124.101 119.914 0.003 0.000 2.487 25 V HA 0.459 4.579 4.120 -0.000 0.000 0.298 25 V C -2.005 174.092 176.094 0.004 0.000 1.028 25 V CA -1.125 61.177 62.300 0.003 0.000 0.860 25 V CB 1.488 33.313 31.823 0.004 0.000 0.991 25 V HN 0.192 nan 8.190 nan 0.000 0.427 26 P HA 0.430 nan 4.420 nan 0.000 0.276 26 P C -0.448 176.855 177.300 0.005 0.000 1.261 26 P CA -0.582 62.521 63.100 0.004 0.000 0.800 26 P CB 0.998 32.701 31.700 0.004 0.000 1.066 27 L N 1.482 122.708 121.223 0.005 0.000 2.483 27 L HA 0.159 4.499 4.340 -0.000 0.000 0.275 27 L C -1.386 175.488 176.870 0.007 0.000 1.220 27 L CA -1.494 53.350 54.840 0.006 0.000 0.833 27 L CB -0.649 41.414 42.059 0.006 0.000 1.102 27 L HN 0.403 nan 8.230 nan 0.000 0.490 28 P HA 0.058 nan 4.420 nan 0.000 0.272 28 P C -1.039 176.267 177.300 0.009 0.000 1.223 28 P CA -0.538 62.567 63.100 0.009 0.000 0.784 28 P CB 0.539 32.246 31.700 0.011 0.000 0.923 29 Q N 0.707 120.513 119.800 0.009 0.000 2.454 29 Q HA 0.185 4.524 4.340 -0.000 0.000 0.247 29 Q C 0.375 176.383 176.000 0.013 0.000 1.028 29 Q CA -0.252 55.557 55.803 0.010 0.000 0.910 29 Q CB 0.245 28.988 28.738 0.008 0.000 1.276 29 Q HN 0.440 nan 8.270 nan 0.000 0.489 30 L N 2.233 123.465 121.223 0.014 0.000 2.525 30 L HA 0.003 4.343 4.340 -0.000 0.000 0.278 30 L C 0.733 177.615 176.870 0.021 0.000 1.218 30 L CA 0.524 55.375 54.840 0.019 0.000 0.878 30 L CB 0.002 42.074 42.059 0.020 0.000 1.127 30 L HN 0.270 nan 8.230 nan 0.000 0.492 31 R N 2.910 123.427 120.500 0.027 0.000 2.294 31 R HA 0.581 4.921 4.340 -0.000 0.000 0.319 31 R C -0.307 176.022 176.300 0.047 0.000 0.984 31 R CA -0.701 55.417 56.100 0.030 0.000 0.861 31 R CB 1.331 31.650 30.300 0.030 0.000 1.104 31 R HN 0.689 nan 8.270 nan 0.000 0.451 32 A N 2.778 125.623 122.820 0.042 0.000 2.388 32 A HA 0.030 4.350 4.320 -0.000 0.000 0.257 32 A C -0.704 176.937 177.584 0.095 0.000 1.095 32 A CA -0.314 51.760 52.037 0.062 0.000 0.791 32 A CB 0.112 19.131 19.000 0.032 0.000 1.029 32 A HN 0.717 nan 8.150 nan 0.000 0.489 33 Y N 2.616 122.906 120.300 -0.016 0.000 2.680 33 Y HA 0.334 4.884 4.550 0.000 0.000 0.356 33 Y C 0.863 176.735 175.900 -0.046 0.000 1.122 33 Y CA 0.678 58.758 58.100 -0.034 0.000 1.509 33 Y CB -0.156 38.295 38.460 -0.014 0.000 1.245 33 Y HN 0.636 nan 8.280 nan 0.000 0.513 34 T N 6.289 120.671 114.554 -0.287 0.000 2.867 34 T HA 0.722 5.072 4.350 -0.000 0.000 0.282 34 T C -0.880 173.502 174.700 -0.530 0.000 1.000 34 T CA -0.181 61.726 62.100 -0.321 0.000 1.042 34 T CB 0.323 69.085 68.868 -0.176 0.000 0.973 34 T HN 0.665 nan 8.240 nan 0.000 0.465 35 V N 1.438 121.037 119.914 -0.525 0.000 3.181 35 V HA 0.646 4.766 4.120 -0.000 0.000 0.308 35 V C -0.798 174.932 176.094 -0.607 0.000 1.214 35 V CA -1.267 60.578 62.300 -0.760 0.000 1.053 35 V CB 1.784 33.079 31.823 -0.879 0.000 1.069 35 V HN 0.760 nan 8.190 nan 0.000 0.441 36 D N 1.175 121.071 120.400 -0.840 0.000 2.449 36 D HA 0.372 5.012 4.640 -0.000 0.000 0.236 36 D C 1.248 177.402 176.300 -0.244 0.000 1.149 36 D CA 0.812 54.525 54.000 -0.477 0.000 0.878 36 D CB 1.695 42.234 40.800 -0.435 0.000 1.198 36 D HN 0.967 nan 8.370 nan 0.000 0.446 37 A N 2.096 124.856 122.820 -0.100 0.000 1.908 37 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 37 A C 2.120 179.747 177.584 0.070 0.000 1.181 37 A CA 2.195 54.221 52.037 -0.019 0.000 0.627 37 A CB -0.701 18.290 19.000 -0.015 0.000 0.818 37 A HN 0.601 nan 8.150 nan 0.000 0.445 38 S N -1.419 114.358 115.700 0.129 0.000 2.419 38 S HA -0.224 4.246 4.470 -0.000 0.000 0.235 38 S C 1.606 176.404 174.600 0.330 0.000 1.019 38 S CA 1.396 59.724 58.200 0.213 0.000 0.982 38 S CB -0.771 62.566 63.200 0.228 0.000 0.789 38 S HN 0.660 nan 8.310 nan 0.000 0.490 39 W N 1.505 122.831 121.300 0.043 0.000 2.392 39 W HA 0.289 4.950 4.660 0.001 0.000 0.279 39 W C 1.718 178.243 176.519 0.010 0.000 1.225 39 W CA -0.076 57.302 57.345 0.055 0.000 1.233 39 W CB -0.729 28.760 29.460 0.047 0.000 1.122 39 W HN 0.327 nan 8.180 nan 0.000 0.561 40 L N 0.022 121.367 121.223 0.203 0.000 2.728 40 L HA 0.188 4.528 4.340 -0.000 0.000 0.238 40 L C 0.696 177.570 176.870 0.006 0.000 1.143 40 L CA -0.118 54.766 54.840 0.073 0.000 0.937 40 L CB -0.262 41.817 42.059 0.033 0.000 1.225 40 L HN -0.312 nan 8.230 nan 0.000 0.507 41 Q N 2.229 122.048 119.800 0.032 0.000 2.337 41 Q HA 0.282 4.622 4.340 -0.000 0.000 0.255 41 Q C -2.434 173.525 176.000 -0.068 0.000 0.997 41 Q CA -2.040 53.761 55.803 -0.003 0.000 0.925 41 Q CB 0.992 29.759 28.738 0.048 0.000 1.212 41 Q HN -0.067 nan 8.270 nan 0.000 0.436 42 P HA 0.124 nan 4.420 nan 0.000 0.269 42 P C -0.914 176.364 177.300 -0.037 0.000 1.209 42 P CA 0.166 63.079 63.100 -0.311 0.000 0.776 42 P CB 0.567 32.069 31.700 -0.330 0.000 0.876 43 M N 0.253 119.905 119.600 0.087 0.000 2.593 43 M HA 0.828 5.308 4.480 -0.000 0.000 0.290 43 M C -0.931 175.481 176.300 0.187 0.000 1.244 43 M CA -1.316 54.065 55.300 0.134 0.000 0.857 43 M CB 2.288 34.957 32.600 0.114 0.000 1.738 43 M HN 0.174 nan 8.290 nan 0.000 0.461 44 A N 1.148 124.041 122.820 0.122 0.000 2.313 44 A HA 0.742 5.062 4.320 -0.000 0.000 0.261 44 A C -2.518 175.116 177.584 0.083 0.000 1.090 44 A CA -1.323 50.764 52.037 0.084 0.000 0.807 44 A CB -0.775 18.267 19.000 0.070 0.000 1.055 44 A HN 0.638 nan 8.150 nan 0.000 0.492 45 P HA 0.217 nan 4.420 nan 0.000 0.265 45 P C -0.911 176.598 177.300 0.348 0.000 1.193 45 P CA 0.199 63.389 63.100 0.150 0.000 0.765 45 P CB 0.274 31.944 31.700 -0.050 0.000 0.823 46 L N 3.402 124.803 121.223 0.298 0.000 2.319 46 L HA 0.364 4.704 4.340 -0.000 0.000 0.281 46 L C -0.154 176.718 176.870 0.005 0.000 1.005 46 L CA -0.488 54.447 54.840 0.158 0.000 0.828 46 L CB 1.349 43.428 42.059 0.034 0.000 1.227 46 L HN 0.267 nan 8.230 nan 0.000 0.415 47 Q N 3.751 123.338 119.800 -0.356 0.000 2.286 47 Q HA 0.245 4.585 4.340 -0.000 0.000 0.257 47 Q C 0.137 175.861 176.000 -0.460 0.000 0.941 47 Q CA -0.279 54.910 55.803 -1.024 0.000 0.912 47 Q CB 0.992 28.868 28.738 -1.437 0.000 1.192 47 Q HN 0.778 nan 8.270 nan 0.000 0.410 48 I N 1.725 122.053 120.570 -0.404 0.000 2.947 48 I HA 0.291 4.461 4.170 -0.000 0.000 0.263 48 I C 0.725 176.774 176.117 -0.113 0.000 1.130 48 I CA 0.682 61.904 61.300 -0.129 0.000 1.448 48 I CB -0.691 37.242 38.000 -0.113 0.000 1.222 48 I HN 0.649 nan 8.210 nan 0.000 0.453 49 A N 0.155 122.867 122.820 -0.181 0.000 2.535 49 A HA 0.424 4.744 4.320 -0.000 0.000 0.296 49 A C 0.247 177.738 177.584 -0.155 0.000 1.248 49 A CA -0.293 51.678 52.037 -0.110 0.000 0.686 49 A CB 0.301 19.298 19.000 -0.006 0.000 1.315 49 A HN 0.041 nan 8.150 nan 0.000 0.460 50 D N -0.300 120.056 120.400 -0.073 0.000 2.158 50 D HA -0.120 4.520 4.640 -0.000 0.000 0.197 50 D C 0.860 177.030 176.300 -0.216 0.000 0.995 50 D CA 2.321 56.224 54.000 -0.161 0.000 0.846 50 D CB -0.119 40.565 40.800 -0.193 0.000 0.941 50 D HN 0.647 nan 8.370 nan 0.000 0.456 51 H N -2.021 117.103 119.070 0.089 0.000 2.755 51 H HA 0.305 4.861 4.556 -0.000 0.000 0.273 51 H C -0.260 175.211 175.328 0.238 0.000 1.055 51 H CA 0.045 56.203 56.048 0.184 0.000 1.191 51 H CB 0.756 30.606 29.762 0.148 0.000 1.536 51 H HN -0.173 nan 8.280 nan 0.000 0.529 52 T N 0.837 115.505 114.554 0.190 0.000 2.786 52 T HA 0.290 4.640 4.350 -0.000 0.000 0.283 52 T C -1.153 173.480 174.700 -0.111 0.000 0.992 52 T CA -0.618 61.596 62.100 0.189 0.000 0.954 52 T CB 0.955 69.999 68.868 0.294 0.000 0.934 52 T HN 0.181 nan 8.240 nan 0.000 0.440 53 W N 1.870 123.172 121.300 0.003 0.000 2.819 53 W HA 0.554 5.214 4.660 -0.000 0.000 0.337 53 W C -0.164 176.267 176.519 -0.147 0.000 1.077 53 W CA -1.009 56.297 57.345 -0.065 0.000 1.226 53 W CB 1.327 30.748 29.460 -0.065 0.000 1.419 53 W HN 0.416 nan 8.180 nan 0.000 0.502 54 Q N 3.807 123.588 119.800 -0.032 0.000 2.295 54 Q HA 0.373 4.713 4.340 -0.000 0.000 0.259 54 Q C -0.075 175.864 176.000 -0.101 0.000 0.976 54 Q CA 0.394 56.058 55.803 -0.232 0.000 0.923 54 Q CB 0.546 28.871 28.738 -0.687 0.000 1.185 54 Q HN 0.611 nan 8.270 nan 0.000 0.410 55 I N 0.924 121.439 120.570 -0.092 0.000 4.160 55 I HA 0.573 4.743 4.170 -0.000 0.000 0.325 55 I C 0.621 176.741 176.117 0.004 0.000 1.455 55 I CA -0.499 60.766 61.300 -0.059 0.000 1.142 55 I CB 0.712 38.649 38.000 -0.104 0.000 1.262 55 I HN 0.531 nan 8.210 nan 0.000 0.483 56 G N 1.722 110.538 108.800 0.027 0.000 3.137 56 G HA2 0.503 4.463 3.960 -0.000 0.000 0.163 56 G HA3 0.503 4.463 3.960 -0.000 0.000 0.163 56 G C 0.135 175.149 174.900 0.190 0.000 1.602 56 G CA 0.630 45.811 45.100 0.136 0.000 1.067 56 G HN 0.366 nan 8.290 nan 0.000 0.568 68 D N 0.792 121.310 120.400 0.196 0.000 2.479 68 D HA 0.322 4.962 4.640 -0.000 0.000 0.218 68 D C -0.419 175.855 176.300 -0.043 0.000 1.177 68 D CA 0.186 54.239 54.000 0.088 0.000 0.830 68 D CB 0.981 41.845 40.800 0.108 0.000 1.014 68 D HN 0.158 nan 8.370 nan 0.000 0.503 69 L N 0.613 121.866 121.223 0.051 0.000 2.409 69 L HA 0.331 4.671 4.340 -0.000 0.000 0.272 69 L C 0.004 176.952 176.870 0.131 0.000 0.980 69 L CA -0.524 54.310 54.840 -0.009 0.000 0.826 69 L CB 2.432 44.447 42.059 -0.074 0.000 1.268 69 L HN -0.321 nan 8.230 nan 0.000 0.407 70 T N 2.379 117.032 114.554 0.165 0.000 2.851 70 T HA 0.558 4.908 4.350 -0.000 0.000 0.298 70 T C 0.026 174.762 174.700 0.061 0.000 0.977 70 T CA -0.290 61.901 62.100 0.151 0.000 1.126 70 T CB 1.152 70.147 68.868 0.212 0.000 0.916 70 T HN 0.652 nan 8.240 nan 0.000 0.529 71 A N 4.136 126.929 122.820 -0.046 0.000 2.446 71 A HA 0.611 4.931 4.320 -0.000 0.000 0.282 71 A C -0.672 176.827 177.584 -0.141 0.000 1.102 71 A CA -0.699 51.294 52.037 -0.073 0.000 0.737 71 A CB 0.628 19.613 19.000 -0.026 0.000 1.212 71 A HN 0.807 nan 8.150 nan 0.000 0.434 72 L N 2.826 123.925 121.223 -0.206 0.000 2.264 72 L HA 0.458 4.797 4.340 -0.000 0.000 0.289 72 L C -0.473 176.323 176.870 -0.123 0.000 1.044 72 L CA -0.783 53.950 54.840 -0.178 0.000 0.807 72 L CB 1.421 43.334 42.059 -0.243 0.000 1.192 72 L HN 0.670 nan 8.230 nan 0.000 0.425 73 L N 5.205 126.410 121.223 -0.030 0.000 2.275 73 L HA 0.481 4.821 4.340 -0.000 0.000 0.288 73 L C -0.515 176.406 176.870 0.084 0.000 1.046 73 L CA -0.063 54.769 54.840 -0.014 0.000 0.805 73 L CB 1.579 43.627 42.059 -0.019 0.000 1.193 73 L HN 0.255 nan 8.230 nan 0.000 0.426 74 V N 5.562 125.484 119.914 0.014 0.000 2.378 74 V HA 0.436 4.556 4.120 -0.000 0.000 0.288 74 V C -0.310 175.836 176.094 0.086 0.000 1.016 74 V CA -0.601 61.754 62.300 0.091 0.000 0.840 74 V CB 1.303 33.132 31.823 0.010 0.000 0.994 74 V HN 0.747 nan 8.190 nan 0.000 0.431 75 Q N 3.035 122.941 119.800 0.177 0.000 2.290 75 Q HA 0.662 5.002 4.340 -0.000 0.000 0.259 75 Q C 0.010 176.129 176.000 0.197 0.000 0.941 75 Q CA -0.416 55.468 55.803 0.135 0.000 0.912 75 Q CB 2.373 31.189 28.738 0.129 0.000 1.244 75 Q HN 0.905 nan 8.270 nan 0.000 0.441 76 T N -1.753 112.870 114.554 0.115 0.000 2.887 76 T HA 0.471 4.821 4.350 -0.000 0.000 0.292 76 T C -2.296 172.451 174.700 0.078 0.000 1.087 76 T CA -1.981 60.185 62.100 0.110 0.000 1.009 76 T CB 1.428 70.309 68.868 0.021 0.000 1.203 76 T HN 0.181 nan 8.240 nan 0.000 0.518 77 P HA 0.198 nan 4.420 nan 0.000 0.234 77 P C 0.056 177.370 177.300 0.023 0.000 1.167 77 P CA 0.638 63.767 63.100 0.048 0.000 0.763 77 P CB 0.075 31.806 31.700 0.051 0.000 0.835 78 D N -0.375 120.034 120.400 0.016 0.000 2.804 78 D HA 0.391 5.031 4.640 -0.000 0.000 0.308 78 D C 0.471 176.767 176.300 -0.006 0.000 1.371 78 D CA -0.024 53.977 54.000 0.003 0.000 0.823 78 D CB -0.106 40.695 40.800 0.002 0.000 1.126 78 D HN 0.061 nan 8.370 nan 0.000 0.467 79 G N -0.135 108.661 108.800 -0.007 0.000 2.479 79 G HA2 0.385 4.345 3.960 -0.000 0.000 0.686 79 G HA3 0.385 4.345 3.960 -0.000 0.000 0.686 79 G C -0.896 173.989 174.900 -0.026 0.000 1.295 79 G CA -0.468 44.618 45.100 -0.023 0.000 0.922 79 G HN 0.500 nan 8.290 nan 0.000 0.582 80 A N -1.021 121.768 122.820 -0.052 0.000 2.340 80 A HA 0.936 5.256 4.320 -0.000 0.000 0.331 80 A C -0.190 177.321 177.584 -0.122 0.000 1.140 80 A CA -0.293 51.703 52.037 -0.068 0.000 0.801 80 A CB 2.017 20.973 19.000 -0.074 0.000 1.234 80 A HN 1.930 nan 8.150 nan 0.000 0.469 81 V N 1.831 121.649 119.914 -0.161 0.000 2.604 81 V HA 0.530 4.650 4.120 -0.000 0.000 0.305 81 V C -0.929 174.995 176.094 -0.284 0.000 1.043 81 V CA -0.505 61.616 62.300 -0.298 0.000 0.888 81 V CB 1.552 33.072 31.823 -0.505 0.000 0.995 81 V HN 0.825 nan 8.190 nan 0.000 0.429 82 L N 5.629 126.673 121.223 -0.299 0.000 2.333 82 L HA 0.692 5.032 4.340 -0.000 0.000 0.280 82 L C -1.118 175.568 176.870 -0.306 0.000 1.004 82 L CA -0.098 54.592 54.840 -0.250 0.000 0.820 82 L CB 1.439 43.395 42.059 -0.171 0.000 1.247 82 L HN 0.546 nan 8.230 nan 0.000 0.416 83 L N 5.523 126.571 121.223 -0.293 0.000 2.276 83 L HA 0.590 4.930 4.340 -0.000 0.000 0.286 83 L C -0.612 176.211 176.870 -0.079 0.000 1.024 83 L CA -0.347 54.356 54.840 -0.228 0.000 0.826 83 L CB 0.829 42.729 42.059 -0.265 0.000 1.211 83 L HN 0.629 nan 8.230 nan 0.000 0.422 84 D N 2.349 122.757 120.400 0.013 0.000 10.890 84 D HA -0.138 4.502 4.640 -0.000 0.000 0.359 84 D C 0.647 176.953 176.300 0.010 0.000 3.118 84 D CA 1.343 55.383 54.000 0.067 0.000 2.613 84 D CB -0.065 40.855 40.800 0.199 0.000 1.178 84 D HN 0.782 nan 8.370 nan 0.000 0.941 85 G N -0.552 108.259 108.800 0.019 0.000 3.215 85 G HA2 0.585 4.545 3.960 -0.000 0.000 0.236 85 G HA3 0.585 4.545 3.960 -0.000 0.000 0.236 85 G C 0.833 175.741 174.900 0.014 0.000 1.029 85 G CA 1.167 46.270 45.100 0.004 0.000 0.909 85 G HN 1.300 nan 8.290 nan 0.000 0.543 86 G N 0.780 109.586 108.800 0.009 0.000 2.498 86 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.251 86 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.251 86 G C 0.352 175.208 174.900 -0.073 0.000 1.170 86 G CA 0.135 45.209 45.100 -0.043 0.000 0.944 86 G HN 0.269 nan 8.290 nan 0.000 0.567 90 Q N 0.410 120.241 119.800 0.051 0.000 2.444 90 Q HA 0.171 4.511 4.340 -0.000 0.000 0.206 90 Q C 1.148 177.176 176.000 0.046 0.000 0.948 90 Q CA 0.632 56.461 55.803 0.043 0.000 0.946 90 Q CB -0.082 28.676 28.738 0.033 0.000 1.027 90 Q HN 0.454 nan 8.270 nan 0.000 0.513 91 M N 0.151 119.783 119.600 0.054 0.000 2.561 91 M HA 0.160 4.640 4.480 -0.000 0.000 0.238 91 M C 1.882 178.239 176.300 0.095 0.000 1.131 91 M CA 0.503 55.853 55.300 0.083 0.000 1.046 91 M CB 0.076 32.727 32.600 0.084 0.000 1.532 91 M HN 0.318 nan 8.290 nan 0.000 0.497 92 A N 0.292 123.147 122.820 0.058 0.000 1.873 92 A HA -0.177 4.142 4.320 -0.000 0.000 0.218 92 A C 2.288 179.889 177.584 0.029 0.000 1.193 92 A CA 2.360 54.418 52.037 0.035 0.000 0.629 92 A CB -0.784 18.231 19.000 0.026 0.000 0.826 92 A HN 0.417 nan 8.150 nan 0.000 0.447 93 S N -1.464 114.261 115.700 0.042 0.000 2.368 93 S HA -0.173 4.296 4.470 -0.000 0.000 0.225 93 S C 1.908 176.532 174.600 0.040 0.000 1.030 93 S CA 1.552 59.771 58.200 0.031 0.000 0.999 93 S CB -0.540 62.681 63.200 0.034 0.000 0.844 93 S HN 0.856 nan 8.310 nan 0.000 0.459 94 H N 1.742 120.805 119.070 -0.011 0.000 2.319 94 H HA -0.025 4.531 4.556 0.000 0.000 0.297 94 H C 1.816 177.128 175.328 -0.027 0.000 1.097 94 H CA 1.765 57.804 56.048 -0.014 0.000 1.285 94 H CB -0.523 29.236 29.762 -0.004 0.000 1.368 94 H HN 0.282 nan 8.280 nan 0.000 0.495 95 L N -0.388 120.745 121.223 -0.150 0.000 2.046 95 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 95 L C 2.655 179.406 176.870 -0.198 0.000 1.077 95 L CA 1.127 55.841 54.840 -0.210 0.000 0.747 95 L CB -0.434 41.579 42.059 -0.075 0.000 0.896 95 L HN 0.306 nan 8.230 nan 0.000 0.432 96 L N -0.609 120.538 121.223 -0.125 0.000 2.083 96 L HA -0.215 4.125 4.340 -0.000 0.000 0.209 96 L C 2.230 179.025 176.870 -0.125 0.000 1.083 96 L CA 0.979 55.755 54.840 -0.106 0.000 0.752 96 L CB -0.574 41.446 42.059 -0.064 0.000 0.899 96 L HN 0.274 nan 8.230 nan 0.000 0.433 97 D N -0.140 120.178 120.400 -0.136 0.000 2.097 97 D HA -0.158 4.482 4.640 -0.000 0.000 0.195 97 D C 1.968 178.160 176.300 -0.180 0.000 0.989 97 D CA 1.019 54.941 54.000 -0.130 0.000 0.827 97 D CB -0.277 40.467 40.800 -0.093 0.000 0.966 97 D HN 0.193 nan 8.370 nan 0.000 0.456 98 N N 0.095 118.628 118.700 -0.279 0.000 2.166 98 N HA -0.069 4.671 4.740 -0.000 0.000 0.186 98 N C 1.877 177.241 175.510 -0.243 0.000 1.019 98 N CA 0.568 53.451 53.050 -0.278 0.000 0.856 98 N CB -0.202 38.067 38.487 -0.364 0.000 0.993 98 N HN 0.262 nan 8.380 nan 0.000 0.426 99 M N 0.548 120.021 119.600 -0.213 0.000 2.086 99 M HA -0.148 4.332 4.480 -0.000 0.000 0.261 99 M C 2.142 178.337 176.300 -0.175 0.000 1.067 99 M CA 1.394 56.580 55.300 -0.189 0.000 1.116 99 M CB -0.173 32.338 32.600 -0.148 0.000 1.348 99 M HN 0.040 nan 8.290 nan 0.000 0.407 100 K N 0.546 120.859 120.400 -0.146 0.000 2.063 100 K HA -0.165 4.155 4.320 -0.000 0.000 0.208 100 K C 1.873 178.390 176.600 -0.137 0.000 1.048 100 K CA 1.569 57.783 56.287 -0.122 0.000 0.928 100 K CB -0.133 32.310 32.500 -0.095 0.000 0.713 100 K HN 0.299 nan 8.250 nan 0.000 0.442 101 A N 1.487 124.214 122.820 -0.156 0.000 2.024 101 A HA -0.131 4.189 4.320 -0.000 0.000 0.220 101 A C 1.859 179.305 177.584 -0.230 0.000 1.164 101 A CA 1.155 53.093 52.037 -0.166 0.000 0.643 101 A CB -0.330 18.573 19.000 -0.161 0.000 0.806 101 A HN 0.256 nan 8.150 nan 0.000 0.451 102 R N -1.426 118.897 120.500 -0.295 0.000 2.313 102 R HA 0.102 4.441 4.340 -0.000 0.000 0.199 102 R C 1.336 177.486 176.300 -0.251 0.000 0.958 102 R CA 0.804 56.673 56.100 -0.384 0.000 1.047 102 R CB -0.355 29.635 30.300 -0.516 0.000 0.955 102 R HN 0.833 nan 8.270 nan 0.000 0.481 103 G N 0.492 109.188 108.800 -0.175 0.000 2.157 103 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.239 103 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.239 103 G C 0.070 174.908 174.900 -0.104 0.000 0.982 103 G CA 0.058 45.087 45.100 -0.119 0.000 0.650 103 G HN 0.149 nan 8.290 nan 0.000 0.527 104 V N 2.813 122.653 119.914 -0.123 0.000 2.348 104 V HA 0.580 4.699 4.120 -0.000 0.000 0.270 104 V C 1.102 177.141 176.094 -0.092 0.000 1.037 104 V CA 0.217 62.455 62.300 -0.104 0.000 0.872 104 V CB 0.833 32.584 31.823 -0.121 0.000 1.002 104 V HN 0.681 nan 8.190 nan 0.000 0.464 105 T N 3.305 117.816 114.554 -0.072 0.000 2.874 105 T HA 0.365 4.715 4.350 -0.000 0.000 0.281 105 T C -1.642 173.023 174.700 -0.059 0.000 0.994 105 T CA -1.900 60.163 62.100 -0.062 0.000 1.015 105 T CB 1.594 70.433 68.868 -0.049 0.000 1.028 105 T HN 0.351 nan 8.240 nan 0.000 0.523 106 P HA -0.196 nan 4.420 nan 0.000 0.216 106 P C 1.626 178.898 177.300 -0.046 0.000 1.154 106 P CA 1.413 64.484 63.100 -0.049 0.000 0.865 106 P CB -0.065 31.611 31.700 -0.040 0.000 0.789 107 R N -0.756 119.719 120.500 -0.041 0.000 2.148 107 R HA -0.066 4.274 4.340 -0.000 0.000 0.227 107 R C 1.328 177.603 176.300 -0.042 0.000 1.103 107 R CA 1.465 57.542 56.100 -0.038 0.000 0.983 107 R CB -1.129 29.152 30.300 -0.031 0.000 0.874 107 R HN 0.119 nan 8.270 nan 0.000 0.451 108 D N 1.174 121.546 120.400 -0.047 0.000 2.219 108 D HA -0.067 4.573 4.640 -0.000 0.000 0.205 108 D C 0.353 176.618 176.300 -0.059 0.000 0.970 108 D CA 0.594 54.564 54.000 -0.049 0.000 0.851 108 D CB -0.063 40.706 40.800 -0.052 0.000 0.943 108 D HN 0.120 nan 8.370 nan 0.000 0.488 109 L N 1.740 122.923 121.223 -0.067 0.000 2.407 109 L HA 0.095 4.435 4.340 -0.000 0.000 0.282 109 L C 1.205 178.026 176.870 -0.082 0.000 1.110 109 L CA 0.235 55.026 54.840 -0.082 0.000 0.863 109 L CB 0.289 42.297 42.059 -0.085 0.000 1.207 109 L HN -0.233 nan 8.230 nan 0.000 0.454 110 R N 3.525 123.969 120.500 -0.093 0.000 2.156 110 R HA 0.288 4.628 4.340 -0.000 0.000 0.207 110 R C -0.640 175.591 176.300 -0.114 0.000 1.040 110 R CA 0.092 56.139 56.100 -0.090 0.000 1.013 110 R CB 0.285 30.537 30.300 -0.080 0.000 0.931 110 R HN 0.459 nan 8.270 nan 0.000 0.465 111 L N 0.573 121.699 121.223 -0.161 0.000 2.482 111 L HA 0.476 4.816 4.340 -0.000 0.000 0.263 111 L C -1.626 175.092 176.870 -0.253 0.000 0.957 111 L CA -0.576 54.137 54.840 -0.212 0.000 0.836 111 L CB 2.107 43.995 42.059 -0.284 0.000 1.324 111 L HN -0.104 nan 8.230 nan 0.000 0.406 112 I N 5.390 125.826 120.570 -0.225 0.000 2.406 112 I HA 0.494 4.664 4.170 -0.000 0.000 0.290 112 I C -0.797 175.155 176.117 -0.275 0.000 0.999 112 I CA -0.459 60.704 61.300 -0.228 0.000 1.124 112 I CB 1.651 39.572 38.000 -0.132 0.000 1.289 112 I HN 0.446 nan 8.210 nan 0.000 0.441 113 L N 6.659 127.656 121.223 -0.377 0.000 2.333 113 L HA 0.661 5.001 4.340 -0.000 0.000 0.269 113 L C -0.882 175.894 176.870 -0.157 0.000 1.010 113 L CA -0.854 53.727 54.840 -0.432 0.000 0.818 113 L CB 2.032 43.436 42.059 -1.093 0.000 1.306 113 L HN 0.394 nan 8.230 nan 0.000 0.430 114 L N 0.445 121.723 121.223 0.092 0.000 2.386 114 L HA 0.352 4.692 4.340 -0.000 0.000 0.271 114 L C 0.973 178.064 176.870 0.369 0.000 0.993 114 L CA -0.387 54.570 54.840 0.195 0.000 0.819 114 L CB 2.227 44.361 42.059 0.125 0.000 1.294 114 L HN 0.801 nan 8.230 nan 0.000 0.414 115 S N 0.517 116.384 115.700 0.279 0.000 2.356 115 S HA -0.067 4.403 4.470 -0.000 0.000 0.223 115 S C 0.506 175.240 174.600 0.223 0.000 1.032 115 S CA 0.924 59.241 58.200 0.194 0.000 1.005 115 S CB -0.358 62.829 63.200 -0.021 0.000 0.867 115 S HN 0.834 nan 8.310 nan 0.000 0.449 116 H N -1.575 117.527 119.070 0.052 0.000 3.003 116 H HA 0.643 5.199 4.556 -0.000 0.000 0.327 116 H C -1.264 174.108 175.328 0.072 0.000 1.353 116 H CA -0.533 55.530 56.048 0.026 0.000 1.142 116 H CB 1.080 30.837 29.762 -0.008 0.000 1.864 116 H HN 0.189 nan 8.280 nan 0.000 0.529 117 A N 1.927 124.764 122.820 0.029 0.000 3.181 117 A HA 0.219 4.539 4.320 -0.000 0.000 0.293 117 A C -0.372 177.357 177.584 0.241 0.000 1.346 117 A CA -0.405 51.691 52.037 0.098 0.000 1.018 117 A CB -1.156 17.956 19.000 0.188 0.000 1.093 117 A HN 0.676 nan 8.150 nan 0.000 0.629 118 H N -1.018 118.064 119.070 0.019 0.000 2.488 118 H HA 0.396 4.952 4.556 0.000 0.000 0.347 118 H C 1.634 176.788 175.328 -0.289 0.000 1.174 118 H CA -0.354 55.753 56.048 0.097 0.000 1.307 118 H CB 1.630 31.610 29.762 0.365 0.000 1.517 118 H HN 0.408 nan 8.280 nan 0.000 0.554 119 A N 1.717 124.428 122.820 -0.181 0.000 1.958 119 A HA -0.262 4.058 4.320 -0.000 0.000 0.221 119 A C 1.575 179.066 177.584 -0.154 0.000 1.178 119 A CA 2.160 53.970 52.037 -0.377 0.000 0.642 119 A CB -0.519 18.495 19.000 0.023 0.000 0.816 119 A HN 0.872 nan 8.150 nan 0.000 0.453 120 D N -2.381 118.031 120.400 0.020 0.000 2.349 120 D HA -0.044 4.596 4.640 -0.000 0.000 0.224 120 D C 1.093 176.986 176.300 -0.678 0.000 1.029 120 D CA 0.969 54.903 54.000 -0.111 0.000 0.879 120 D CB -0.365 40.522 40.800 0.145 0.000 0.906 120 D HN 0.666 nan 8.370 nan 0.000 0.528 121 H N -0.772 118.248 119.070 -0.082 0.000 3.436 121 H HA 0.461 5.017 4.556 0.000 0.000 0.244 121 H C 1.021 176.248 175.328 -0.168 0.000 1.009 121 H CA 0.605 56.565 56.048 -0.146 0.000 1.129 121 H CB 0.688 30.307 29.762 -0.239 0.000 1.473 121 H HN 0.252 nan 8.280 nan 0.000 0.510 122 A N 0.944 123.649 122.820 -0.192 0.000 2.430 122 A HA 0.346 4.666 4.320 -0.000 0.000 0.243 122 A C 2.284 179.691 177.584 -0.296 0.000 1.254 122 A CA 0.650 52.568 52.037 -0.199 0.000 0.914 122 A CB -0.342 18.570 19.000 -0.146 0.000 0.998 122 A HN 0.305 nan 8.150 nan 0.000 0.515 123 G N 2.143 110.727 108.800 -0.360 0.000 2.649 123 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.220 123 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.220 123 G C -0.148 174.757 174.900 0.008 0.000 1.189 123 G CA 1.699 46.665 45.100 -0.224 0.000 0.777 123 G HN 0.531 nan 8.290 nan 0.000 0.602 124 P HA 0.222 nan 4.420 nan 0.000 0.262 124 P C 1.622 178.949 177.300 0.046 0.000 1.304 124 P CA -0.106 63.019 63.100 0.043 0.000 0.859 124 P CB 0.539 32.255 31.700 0.026 0.000 1.310 125 V N 1.305 121.252 119.914 0.056 0.000 2.287 125 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 125 V C 2.780 178.905 176.094 0.052 0.000 1.053 125 V CA 2.556 64.885 62.300 0.049 0.000 1.027 125 V CB -1.515 30.350 31.823 0.070 0.000 0.646 125 V HN 0.156 nan 8.190 nan 0.000 0.447 126 A N -0.566 122.304 122.820 0.083 0.000 1.877 126 A HA -0.299 4.021 4.320 -0.000 0.000 0.216 126 A C 2.291 179.897 177.584 0.036 0.000 1.186 126 A CA 2.130 54.201 52.037 0.057 0.000 0.620 126 A CB -0.581 18.459 19.000 0.065 0.000 0.822 126 A HN 0.640 nan 8.150 nan 0.000 0.443 127 E N -0.211 120.014 120.200 0.041 0.000 2.077 127 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 127 E C 1.944 178.551 176.600 0.011 0.000 0.989 127 E CA 1.191 57.606 56.400 0.026 0.000 0.800 127 E CB -0.235 29.484 29.700 0.031 0.000 0.746 127 E HN 0.624 nan 8.360 nan 0.000 0.452 128 L N 0.595 121.822 121.223 0.007 0.000 2.042 128 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 128 L C 2.605 179.466 176.870 -0.015 0.000 1.076 128 L CA 1.387 56.221 54.840 -0.011 0.000 0.749 128 L CB -0.322 41.725 42.059 -0.020 0.000 0.893 128 L HN 0.070 nan 8.230 nan 0.000 0.432 129 K N -0.295 120.100 120.400 -0.008 0.000 2.147 129 K HA -0.141 4.179 4.320 -0.000 0.000 0.205 129 K C 2.237 178.830 176.600 -0.010 0.000 1.049 129 K CA 1.083 57.362 56.287 -0.012 0.000 0.936 129 K CB -0.084 32.413 32.500 -0.005 0.000 0.722 129 K HN 0.304 nan 8.250 nan 0.000 0.446 130 R N 0.378 120.875 120.500 -0.004 0.000 2.115 130 R HA -0.033 4.307 4.340 -0.000 0.000 0.226 130 R C 1.810 178.105 176.300 -0.009 0.000 1.100 130 R CA 1.005 57.102 56.100 -0.004 0.000 0.980 130 R CB 0.006 30.306 30.300 0.001 0.000 0.875 130 R HN 0.123 nan 8.270 nan 0.000 0.445 131 R N 0.198 120.691 120.500 -0.012 0.000 2.362 131 R HA 0.063 4.403 4.340 -0.000 0.000 0.227 131 R C 0.362 176.648 176.300 -0.024 0.000 0.905 131 R CA 0.431 56.521 56.100 -0.016 0.000 1.067 131 R CB 0.851 31.142 30.300 -0.014 0.000 1.078 131 R HN 0.186 nan 8.270 nan 0.000 0.516 132 T N -5.531 109.007 114.554 -0.027 0.000 2.812 132 T HA 0.350 4.699 4.350 -0.000 0.000 0.294 132 T C 0.803 175.483 174.700 -0.034 0.000 1.159 132 T CA -0.634 61.446 62.100 -0.035 0.000 1.008 132 T CB 1.768 70.609 68.868 -0.045 0.000 1.289 132 T HN -0.032 nan 8.240 nan 0.000 0.514 133 G N -0.139 108.638 108.800 -0.038 0.000 3.124 133 G HA2 0.460 4.420 3.960 -0.000 0.000 0.212 133 G HA3 0.460 4.420 3.960 -0.000 0.000 0.212 133 G C 0.629 175.502 174.900 -0.044 0.000 1.181 133 G CA 0.035 45.113 45.100 -0.037 0.000 0.803 133 G HN 1.178 nan 8.290 nan 0.000 0.529 134 A N 0.520 123.309 122.820 -0.051 0.000 2.477 134 A HA 0.562 4.882 4.320 -0.000 0.000 0.246 134 A C 0.330 177.882 177.584 -0.054 0.000 1.078 134 A CA 0.093 52.092 52.037 -0.063 0.000 0.770 134 A CB 0.467 19.424 19.000 -0.072 0.000 1.011 134 A HN 0.318 nan 8.150 nan 0.000 0.494 135 K N 1.386 121.748 120.400 -0.064 0.000 2.259 135 K HA 0.559 4.879 4.320 -0.000 0.000 0.252 135 K C -1.228 175.331 176.600 -0.069 0.000 0.936 135 K CA -0.745 55.510 56.287 -0.053 0.000 0.810 135 K CB 2.319 34.792 32.500 -0.045 0.000 1.143 135 K HN 0.412 nan 8.250 nan 0.000 0.427 136 V N 2.018 121.904 119.914 -0.047 0.000 2.439 136 V HA 0.438 4.558 4.120 -0.000 0.000 0.282 136 V C -0.265 175.811 176.094 -0.030 0.000 1.039 136 V CA -0.621 61.651 62.300 -0.046 0.000 0.913 136 V CB 1.235 33.050 31.823 -0.014 0.000 0.983 136 V HN 0.889 nan 8.190 nan 0.000 0.460 137 A N 4.296 127.090 122.820 -0.044 0.000 2.318 137 A HA 0.980 5.300 4.320 -0.000 0.000 0.324 137 A C -0.143 177.502 177.584 0.101 0.000 1.170 137 A CA -0.050 52.000 52.037 0.021 0.000 0.810 137 A CB 1.369 20.372 19.000 0.005 0.000 1.198 137 A HN 1.461 nan 8.150 nan 0.000 0.484 138 A N 2.454 125.357 122.820 0.139 0.000 2.610 138 A HA 0.702 5.022 4.320 -0.000 0.000 0.291 138 A C -0.574 177.089 177.584 0.130 0.000 1.086 138 A CA -0.701 51.438 52.037 0.170 0.000 0.677 138 A CB 0.796 19.859 19.000 0.105 0.000 1.278 138 A HN 1.288 nan 8.150 nan 0.000 0.414 139 N N 0.533 119.271 118.700 0.062 0.000 2.381 139 N HA 0.463 5.203 4.740 -0.000 0.000 0.254 139 N C 1.085 176.583 175.510 -0.020 0.000 1.264 139 N CA 0.167 53.216 53.050 -0.001 0.000 0.942 139 N CB 0.619 38.898 38.487 -0.347 0.000 1.190 139 N HN 0.944 nan 8.380 nan 0.000 0.495 140 A N 0.071 122.893 122.820 0.003 0.000 1.908 140 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 140 A C 1.882 179.445 177.584 -0.034 0.000 1.181 140 A CA 1.315 53.352 52.037 0.000 0.000 0.627 140 A CB -0.676 18.334 19.000 0.016 0.000 0.818 140 A HN 0.760 nan 8.150 nan 0.000 0.445 141 E N 0.079 120.230 120.200 -0.083 0.000 2.031 141 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 141 E C 2.404 178.969 176.600 -0.058 0.000 0.994 141 E CA 1.461 57.806 56.400 -0.092 0.000 0.800 141 E CB -0.501 29.113 29.700 -0.145 0.000 0.752 141 E HN 0.572 nan 8.360 nan 0.000 0.447 142 S N 1.002 116.663 115.700 -0.064 0.000 2.382 142 S HA -0.111 4.359 4.470 -0.000 0.000 0.228 142 S C 2.077 176.696 174.600 0.031 0.000 1.027 142 S CA 0.980 59.179 58.200 -0.001 0.000 0.991 142 S CB -0.149 63.056 63.200 0.008 0.000 0.823 142 S HN 0.383 nan 8.310 nan 0.000 0.469 143 A N 1.610 124.441 122.820 0.018 0.000 1.877 143 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 143 A C 2.469 180.063 177.584 0.017 0.000 1.186 143 A CA 1.826 53.879 52.037 0.026 0.000 0.620 143 A CB -1.106 17.907 19.000 0.023 0.000 0.822 143 A HN 0.547 nan 8.150 nan 0.000 0.443 144 V N -2.251 117.665 119.914 0.002 0.000 2.427 144 V HA -0.154 3.966 4.120 -0.000 0.000 0.248 144 V C 2.262 178.356 176.094 0.000 0.000 1.051 144 V CA 1.976 64.273 62.300 -0.006 0.000 1.048 144 V CB -0.932 30.879 31.823 -0.019 0.000 0.666 144 V HN 0.325 nan 8.190 nan 0.000 0.456 145 L N -0.187 121.047 121.223 0.020 0.000 2.056 145 L HA 0.052 4.392 4.340 -0.000 0.000 0.207 145 L C 2.289 179.194 176.870 0.059 0.000 1.078 145 L CA 2.143 57.014 54.840 0.051 0.000 0.749 145 L CB -0.793 41.324 42.059 0.097 0.000 0.901 145 L HN 0.400 nan 8.230 nan 0.000 0.433 146 L N -0.113 121.164 121.223 0.089 0.000 2.046 146 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 146 L C 2.467 179.329 176.870 -0.013 0.000 1.077 146 L CA 2.030 56.930 54.840 0.100 0.000 0.747 146 L CB -0.922 41.213 42.059 0.128 0.000 0.896 146 L HN 0.276 nan 8.230 nan 0.000 0.432 147 A N 0.210 123.023 122.820 -0.010 0.000 2.019 147 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 147 A C 2.099 179.644 177.584 -0.065 0.000 1.164 147 A CA 1.538 53.556 52.037 -0.030 0.000 0.644 147 A CB -0.647 18.343 19.000 -0.016 0.000 0.805 147 A HN 0.671 nan 8.150 nan 0.000 0.449 148 R N -1.132 119.321 120.500 -0.078 0.000 2.426 148 R HA 0.365 4.705 4.340 -0.000 0.000 0.263 148 R C 0.910 177.091 176.300 -0.198 0.000 0.961 148 R CA 0.439 56.477 56.100 -0.103 0.000 1.086 148 R CB -0.784 29.479 30.300 -0.063 0.000 1.186 148 R HN 0.560 nan 8.270 nan 0.000 0.537 149 G N 0.926 109.514 108.800 -0.354 0.000 2.321 149 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.287 149 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.287 149 G C 0.917 175.345 174.900 -0.788 0.000 1.018 149 G CA 0.471 45.084 45.100 -0.813 0.000 0.855 149 G HN 0.947 nan 8.290 nan 0.000 0.507 150 G N -1.664 106.941 108.800 -0.325 0.000 2.166 150 G HA2 0.009 3.969 3.960 -0.000 0.000 0.260 150 G HA3 0.009 3.969 3.960 -0.000 0.000 0.260 150 G C 0.955 175.884 174.900 0.048 0.000 0.986 150 G CA 1.461 46.609 45.100 0.079 0.000 0.683 150 G HN 2.440 nan 8.290 nan 0.000 0.527 151 S N -0.526 115.153 115.700 -0.036 0.000 2.584 151 S HA 0.415 4.885 4.470 -0.000 0.000 0.270 151 S C 0.565 175.167 174.600 0.004 0.000 1.346 151 S CA 0.895 59.087 58.200 -0.013 0.000 1.018 151 S CB 1.372 64.549 63.200 -0.039 0.000 0.899 151 S HN 1.495 nan 8.310 nan 0.000 0.542 152 D N -0.124 120.279 120.400 0.004 0.000 2.689 152 D HA -0.205 4.435 4.640 -0.000 0.000 0.237 152 D C -0.589 175.705 176.300 -0.010 0.000 1.148 152 D CA 1.152 55.146 54.000 -0.010 0.000 0.656 152 D CB -1.750 39.035 40.800 -0.025 0.000 1.050 152 D HN 0.820 nan 8.370 nan 0.000 0.426 153 D N -0.741 119.675 120.400 0.027 0.000 2.423 153 D HA 0.090 4.730 4.640 -0.000 0.000 0.238 153 D C 1.850 178.091 176.300 -0.099 0.000 1.142 153 D CA -0.206 53.816 54.000 0.037 0.000 0.884 153 D CB 0.548 41.439 40.800 0.151 0.000 1.199 153 D HN 0.243 nan 8.370 nan 0.000 0.438 154 L N 2.443 123.537 121.223 -0.215 0.000 2.131 154 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 154 L C 1.545 177.991 176.870 -0.707 0.000 1.092 154 L CA 0.934 55.493 54.840 -0.468 0.000 0.759 154 L CB -0.444 41.251 42.059 -0.608 0.000 0.903 154 L HN 0.625 nan 8.230 nan 0.000 0.435 155 H N -2.456 116.367 119.070 -0.412 0.000 2.695 155 H HA 0.133 4.689 4.556 -0.000 0.000 0.267 155 H C 1.365 176.466 175.328 -0.378 0.000 0.973 155 H CA 0.481 56.185 56.048 -0.572 0.000 1.223 155 H CB 0.474 29.522 29.762 -1.191 0.000 1.442 155 H HN 0.213 nan 8.280 nan 0.000 0.478 156 F N 1.130 121.106 119.950 0.043 0.000 2.695 156 F HA 0.355 4.883 4.527 0.000 0.000 0.303 156 F C 1.607 177.403 175.800 -0.007 0.000 1.091 156 F CA 0.284 58.298 58.000 0.024 0.000 1.300 156 F CB 0.030 39.017 39.000 -0.021 0.000 1.071 156 F HN 0.137 nan 8.300 nan 0.000 0.578 161 G N 0.930 109.745 108.800 0.025 0.000 2.572 161 G HA2 0.079 4.039 3.960 -0.000 0.000 0.216 161 G HA3 0.079 4.039 3.960 -0.000 0.000 0.216 161 G C 1.039 175.880 174.900 -0.098 0.000 1.133 161 G CA 0.279 45.369 45.100 -0.017 0.000 0.791 161 G HN 0.415 nan 8.290 nan 0.000 0.538 162 I N 0.115 120.608 120.570 -0.129 0.000 2.954 162 I HA 0.370 4.540 4.170 -0.000 0.000 0.312 162 I C -0.068 176.059 176.117 0.016 0.000 1.391 162 I CA -0.861 60.304 61.300 -0.224 0.000 0.906 162 I CB 0.588 38.261 38.000 -0.544 0.000 2.079 162 I HN -0.106 nan 8.210 nan 0.000 0.618 163 T N 0.102 114.690 114.554 0.056 0.000 2.899 163 T HA 0.687 5.037 4.350 -0.000 0.000 0.284 163 T C -0.409 174.407 174.700 0.193 0.000 1.004 163 T CA -0.235 61.906 62.100 0.069 0.000 1.043 163 T CB 1.533 70.402 68.868 0.002 0.000 1.013 163 T HN 0.587 nan 8.240 nan 0.000 0.518 164 Y N -2.297 118.024 120.300 0.035 0.000 2.725 164 Y HA 0.688 5.237 4.550 -0.000 0.000 0.333 164 Y C -3.355 172.568 175.900 0.038 0.000 1.242 164 Y CA -3.184 54.944 58.100 0.047 0.000 1.059 164 Y CB -0.174 38.324 38.460 0.063 0.000 1.306 164 Y HN 0.420 nan 8.280 nan 0.000 0.454 165 P HA 0.161 nan 4.420 nan 0.000 0.267 165 P C -2.445 174.820 177.300 -0.057 0.000 1.209 165 P CA -0.439 62.676 63.100 0.025 0.000 0.763 165 P CB 0.354 32.108 31.700 0.089 0.000 0.816 169 N N 0.656 119.364 118.700 0.014 0.000 2.443 169 N HA 0.605 5.345 4.740 -0.000 0.000 0.295 169 N C 0.027 175.546 175.510 0.015 0.000 1.076 169 N CA 0.200 53.257 53.050 0.011 0.000 0.919 169 N CB 1.975 40.465 38.487 0.004 0.000 1.176 169 N HN 1.012 nan 8.380 nan 0.000 0.487 170 A N 0.739 123.570 122.820 0.018 0.000 2.354 170 A HA 0.211 4.531 4.320 -0.000 0.000 0.269 170 A C 0.559 178.151 177.584 0.013 0.000 1.109 170 A CA -0.308 51.741 52.037 0.019 0.000 0.800 170 A CB 0.409 19.427 19.000 0.030 0.000 1.045 170 A HN 0.654 nan 8.150 nan 0.000 0.489 171 D N -0.010 120.395 120.400 0.008 0.000 2.366 171 D HA 0.085 4.725 4.640 -0.000 0.000 0.205 171 D C 0.488 176.795 176.300 0.011 0.000 1.022 171 D CA 0.664 54.666 54.000 0.004 0.000 0.868 171 D CB 0.487 41.282 40.800 -0.007 0.000 0.953 171 D HN 0.573 nan 8.370 nan 0.000 0.514 172 R N 0.899 121.412 120.500 0.021 0.000 2.535 172 R HA 0.272 4.612 4.340 -0.000 0.000 0.274 172 R C -1.807 174.527 176.300 0.057 0.000 1.090 172 R CA -0.532 55.589 56.100 0.034 0.000 0.930 172 R CB 1.661 31.979 30.300 0.030 0.000 1.223 172 R HN -0.228 nan 8.270 nan 0.000 0.441 173 I N 5.680 126.289 120.570 0.064 0.000 2.359 173 I HA 0.275 4.445 4.170 -0.000 0.000 0.294 173 I C 0.328 176.514 176.117 0.116 0.000 0.987 173 I CA -0.651 60.700 61.300 0.085 0.000 1.225 173 I CB 1.467 39.507 38.000 0.067 0.000 1.366 173 I HN 0.453 nan 8.210 nan 0.000 0.466 174 V N 5.115 125.131 119.914 0.170 0.000 2.667 174 V HA 0.637 4.757 4.120 -0.000 0.000 0.308 174 V C 0.004 176.254 176.094 0.260 0.000 1.048 174 V CA -0.860 61.565 62.300 0.209 0.000 0.928 174 V CB 2.161 34.158 31.823 0.290 0.000 1.004 174 V HN 0.548 nan 8.190 nan 0.000 0.444 175 M N 2.149 121.832 119.600 0.138 0.000 2.444 175 M HA 0.433 4.913 4.480 -0.000 0.000 0.319 175 M C -0.191 175.909 176.300 -0.334 0.000 1.183 175 M CA -0.344 54.958 55.300 0.004 0.000 1.032 175 M CB 0.974 33.544 32.600 -0.050 0.000 1.569 175 M HN 0.937 nan 8.290 nan 0.000 0.468 176 D N 0.651 120.459 120.400 -0.986 0.000 2.450 176 D HA 0.292 4.932 4.640 -0.000 0.000 0.247 176 D C 1.149 177.107 176.300 -0.569 0.000 1.162 176 D CA 1.822 55.014 54.000 -1.346 0.000 0.879 176 D CB 0.481 40.439 40.800 -1.403 0.000 1.163 176 D HN 0.818 nan 8.370 nan 0.000 0.472 177 G N 3.189 111.715 108.800 -0.458 0.000 2.176 177 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.253 177 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.253 177 G C 0.447 175.235 174.900 -0.187 0.000 0.979 177 G CA 0.392 45.304 45.100 -0.313 0.000 0.641 177 G HN 0.637 nan 8.290 nan 0.000 0.530 178 E N 0.080 120.197 120.200 -0.140 0.000 2.398 178 E HA 0.457 4.807 4.350 -0.000 0.000 0.263 178 E C 0.062 176.707 176.600 0.075 0.000 1.046 178 E CA -0.332 56.059 56.400 -0.014 0.000 0.908 178 E CB 0.828 30.549 29.700 0.034 0.000 0.963 178 E HN 0.142 nan 8.360 nan 0.000 0.431 179 V N 5.612 125.589 119.914 0.106 0.000 2.513 179 V HA 0.388 4.508 4.120 -0.000 0.000 0.299 179 V C -0.106 176.102 176.094 0.191 0.000 1.035 179 V CA -0.556 61.845 62.300 0.168 0.000 0.889 179 V CB 1.448 33.333 31.823 0.103 0.000 0.988 179 V HN 0.558 nan 8.190 nan 0.000 0.440 180 I N 3.308 124.035 120.570 0.262 0.000 2.436 180 I HA 0.441 4.611 4.170 -0.000 0.000 0.289 180 I C -0.169 176.085 176.117 0.229 0.000 1.010 180 I CA -0.220 61.193 61.300 0.188 0.000 1.098 180 I CB 2.277 40.346 38.000 0.114 0.000 1.266 180 I HN 0.501 nan 8.210 nan 0.000 0.434 181 T N 5.597 120.235 114.554 0.140 0.000 2.771 181 T HA 0.552 4.902 4.350 -0.000 0.000 0.281 181 T C -0.359 174.398 174.700 0.095 0.000 0.982 181 T CA -0.511 61.660 62.100 0.119 0.000 0.978 181 T CB 1.623 70.527 68.868 0.061 0.000 0.930 181 T HN 0.199 nan 8.240 nan 0.000 0.447 182 V N 2.296 122.283 119.914 0.122 0.000 2.443 182 V HA 0.639 4.758 4.120 -0.000 0.000 0.293 182 V C 0.919 177.031 176.094 0.029 0.000 1.021 182 V CA -0.766 61.573 62.300 0.065 0.000 0.848 182 V CB 1.222 33.081 31.823 0.060 0.000 0.998 182 V HN 1.184 nan 8.190 nan 0.000 0.424 183 G N 3.611 112.415 108.800 0.005 0.000 2.395 183 G HA2 0.045 4.005 3.960 -0.000 0.000 0.300 183 G HA3 0.045 4.005 3.960 -0.000 0.000 0.300 183 G C 1.228 176.103 174.900 -0.041 0.000 0.998 183 G CA 0.727 45.821 45.100 -0.011 0.000 1.046 183 G HN 2.386 nan 8.290 nan 0.000 0.513 184 G N -1.564 107.217 108.800 -0.032 0.000 2.186 184 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.266 184 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.266 184 G C 0.444 175.281 174.900 -0.106 0.000 0.982 184 G CA 0.611 45.679 45.100 -0.052 0.000 0.670 184 G HN 1.196 nan 8.290 nan 0.000 0.533 185 I N 0.884 121.367 120.570 -0.145 0.000 2.365 185 I HA 0.397 4.567 4.170 -0.000 0.000 0.291 185 I C 0.509 176.454 176.117 -0.286 0.000 1.004 185 I CA -0.752 60.384 61.300 -0.273 0.000 1.311 185 I CB 1.450 39.202 38.000 -0.413 0.000 1.401 185 I HN -0.139 nan 8.210 nan 0.000 0.491 186 V N 7.470 127.219 119.914 -0.275 0.000 2.357 186 V HA 0.359 4.478 4.120 -0.000 0.000 0.284 186 V C -0.360 175.659 176.094 -0.126 0.000 1.018 186 V CA -0.522 61.719 62.300 -0.099 0.000 0.841 186 V CB 1.014 32.837 31.823 -0.001 0.000 0.991 186 V HN 0.343 nan 8.190 nan 0.000 0.437 187 F N 2.296 122.343 119.950 0.163 0.000 2.415 187 F HA 0.566 5.093 4.527 -0.000 0.000 0.348 187 F C 0.823 176.873 175.800 0.418 0.000 1.119 187 F CA -0.304 57.883 58.000 0.310 0.000 1.069 187 F CB 1.806 40.862 39.000 0.094 0.000 1.124 187 F HN 0.323 nan 8.300 nan 0.000 0.472 188 T N 2.822 117.738 114.554 0.602 0.000 2.797 188 T HA 0.653 5.002 4.350 -0.000 0.000 0.279 188 T C -0.287 174.498 174.700 0.142 0.000 0.991 188 T CA -0.663 61.609 62.100 0.287 0.000 0.979 188 T CB 1.409 70.319 68.868 0.070 0.000 0.943 188 T HN 0.676 nan 8.240 nan 0.000 0.444 189 A N 3.467 126.143 122.820 -0.239 0.000 2.320 189 A HA 0.514 4.834 4.320 -0.000 0.000 0.287 189 A C -0.246 177.040 177.584 -0.497 0.000 1.181 189 A CA -0.543 51.082 52.037 -0.686 0.000 0.831 189 A CB 0.147 18.758 19.000 -0.649 0.000 1.102 189 A HN 0.945 nan 8.150 nan 0.000 0.513 190 H N 3.356 122.307 119.070 -0.197 0.000 2.762 190 H HA 0.299 4.855 4.556 -0.000 0.000 0.310 190 H C -0.744 174.622 175.328 0.062 0.000 1.004 190 H CA -0.518 55.488 56.048 -0.071 0.000 1.267 190 H CB 0.610 30.349 29.762 -0.038 0.000 1.437 190 H HN 0.537 nan 8.280 nan 0.000 0.498 194 A N 0.584 123.345 122.820 -0.099 0.000 2.587 194 A HA 0.606 4.925 4.320 -0.000 0.000 0.233 194 A C 1.194 178.619 177.584 -0.264 0.000 1.049 194 A CA 1.578 53.555 52.037 -0.099 0.000 0.754 194 A CB -0.253 18.757 19.000 0.017 0.000 0.977 194 A HN 1.566 nan 8.150 nan 0.000 0.509 195 G N 0.277 108.940 108.800 -0.229 0.000 4.142 195 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.131 195 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.131 195 G C 0.983 175.790 174.900 -0.155 0.000 2.153 195 G CA 0.933 45.622 45.100 -0.685 0.000 0.993 195 G HN 1.057 nan 8.290 nan 0.000 0.294 196 H N 2.021 120.950 119.070 -0.235 0.000 2.319 196 H HA 0.109 4.665 4.556 -0.000 0.000 0.297 196 H C 1.486 176.940 175.328 0.211 0.000 1.097 196 H CA 3.016 59.147 56.048 0.138 0.000 1.285 196 H CB -0.075 29.646 29.762 -0.068 0.000 1.368 196 H HN 0.700 nan 8.280 nan 0.000 0.495 197 T N -4.773 109.793 114.554 0.019 0.000 2.906 197 T HA 0.297 4.647 4.350 -0.000 0.000 0.295 197 T C -2.110 172.615 174.700 0.041 0.000 1.075 197 T CA -1.848 60.262 62.100 0.016 0.000 1.005 197 T CB 2.232 71.055 68.868 -0.076 0.000 1.136 197 T HN -0.182 nan 8.240 nan 0.000 0.498 198 P HA 0.017 nan 4.420 nan 0.000 0.216 198 P C 1.450 178.674 177.300 -0.126 0.000 1.153 198 P CA 1.389 64.436 63.100 -0.089 0.000 0.858 198 P CB -0.231 31.335 31.700 -0.223 0.000 0.789 199 G N -1.548 107.170 108.800 -0.138 0.000 3.233 199 G HA2 0.022 3.982 3.960 -0.000 0.000 0.227 199 G HA3 0.022 3.982 3.960 -0.000 0.000 0.227 199 G C 0.184 174.958 174.900 -0.209 0.000 1.175 199 G CA -0.045 44.917 45.100 -0.229 0.000 0.781 199 G HN 0.146 nan 8.290 nan 0.000 0.542 200 S N 0.753 116.381 115.700 -0.120 0.000 2.558 200 S HA 0.328 4.797 4.470 -0.000 0.000 0.293 200 S C 0.243 174.761 174.600 -0.137 0.000 1.292 200 S CA 0.426 58.582 58.200 -0.073 0.000 1.063 200 S CB 0.771 63.934 63.200 -0.062 0.000 0.831 200 S HN 0.263 nan 8.310 nan 0.000 0.499 201 T N 2.367 116.862 114.554 -0.098 0.000 2.916 201 T HA 0.618 4.968 4.350 -0.000 0.000 0.298 201 T C -0.483 174.147 174.700 -0.117 0.000 1.031 201 T CA -0.577 61.424 62.100 -0.166 0.000 0.993 201 T CB 1.699 70.362 68.868 -0.342 0.000 1.045 201 T HN 0.654 nan 8.240 nan 0.000 0.454 202 A N 2.316 125.092 122.820 -0.074 0.000 2.274 202 A HA 0.664 4.984 4.320 -0.000 0.000 0.309 202 A C -1.199 176.451 177.584 0.110 0.000 1.226 202 A CA -0.695 51.362 52.037 0.033 0.000 0.853 202 A CB 0.301 19.322 19.000 0.035 0.000 1.146 202 A HN 0.862 nan 8.150 nan 0.000 0.518 203 W N 1.812 123.347 121.300 0.391 0.000 2.391 203 W HA 0.508 5.168 4.660 -0.000 0.000 0.311 203 W C 0.441 177.359 176.519 0.665 0.000 1.087 203 W CA -0.053 57.629 57.345 0.562 0.000 1.209 203 W CB 2.134 31.947 29.460 0.589 0.000 1.273 203 W HN 0.764 nan 8.180 nan 0.000 0.482 204 T N 0.581 115.654 114.554 0.865 0.000 2.856 204 T HA 0.798 5.148 4.350 -0.000 0.000 0.283 204 T C -1.090 174.004 174.700 0.656 0.000 1.008 204 T CA -0.724 61.713 62.100 0.562 0.000 0.997 204 T CB 1.223 70.303 68.868 0.352 0.000 0.992 204 T HN 0.563 nan 8.240 nan 0.000 0.454 205 W N -0.053 121.308 121.300 0.101 0.000 3.074 205 W HA 0.659 5.318 4.660 -0.000 0.000 0.332 205 W C -1.655 174.820 176.519 -0.073 0.000 1.253 205 W CA -1.161 56.125 57.345 -0.100 0.000 1.180 205 W CB 0.670 29.851 29.460 -0.464 0.000 1.445 205 W HN 0.603 nan 8.180 nan 0.000 0.573 206 T N 2.811 117.392 114.554 0.045 0.000 2.756 206 T HA 0.196 4.546 4.350 -0.000 0.000 0.290 206 T C -0.830 173.895 174.700 0.042 0.000 0.985 206 T CA -0.150 61.938 62.100 -0.021 0.000 0.955 206 T CB 0.874 69.739 68.868 -0.005 0.000 0.930 206 T HN 0.436 nan 8.240 nan 0.000 0.451 207 D N 1.642 122.060 120.400 0.030 0.000 2.567 207 D HA 0.587 5.227 4.640 -0.000 0.000 0.275 207 D C 0.064 176.417 176.300 0.089 0.000 1.195 207 D CA -0.230 53.847 54.000 0.129 0.000 1.087 207 D CB 1.782 42.695 40.800 0.190 0.000 1.165 207 D HN 0.562 nan 8.370 nan 0.000 0.609 208 T N -1.788 112.846 114.554 0.133 0.000 2.906 208 T HA 0.806 5.156 4.350 -0.000 0.000 0.295 208 T C -0.402 174.320 174.700 0.038 0.000 1.061 208 T CA -0.949 61.197 62.100 0.076 0.000 1.000 208 T CB 1.918 70.844 68.868 0.096 0.000 1.103 208 T HN 0.329 nan 8.240 nan 0.000 0.486 209 R N 1.487 121.994 120.500 0.012 0.000 2.522 209 R HA 0.454 4.794 4.340 -0.000 0.000 0.283 209 R C -0.606 175.691 176.300 -0.006 0.000 1.074 209 R CA -0.930 55.165 56.100 -0.009 0.000 0.925 209 R CB 1.353 31.642 30.300 -0.018 0.000 1.205 209 R HN 0.847 nan 8.270 nan 0.000 0.436 210 N N 1.256 119.951 118.700 -0.009 0.000 2.735 210 N HA -0.210 4.530 4.740 -0.000 0.000 0.248 210 N C 0.698 176.209 175.510 0.002 0.000 1.083 210 N CA 1.494 54.541 53.050 -0.005 0.000 0.703 210 N CB -0.866 37.616 38.487 -0.008 0.000 1.005 210 N HN 1.163 nan 8.380 nan 0.000 0.550 211 G N -1.421 107.384 108.800 0.008 0.000 2.189 211 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.267 211 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.267 211 G C 0.056 174.965 174.900 0.015 0.000 0.975 211 G CA 1.110 46.218 45.100 0.015 0.000 0.644 211 G HN 0.455 nan 8.290 nan 0.000 0.537 212 K N 1.138 121.545 120.400 0.011 0.000 2.123 212 K HA 0.478 4.798 4.320 -0.000 0.000 0.259 212 K C -2.543 174.064 176.600 0.010 0.000 0.960 212 K CA -1.990 54.302 56.287 0.008 0.000 0.872 212 K CB 2.104 34.605 32.500 0.001 0.000 1.079 212 K HN 0.091 nan 8.250 nan 0.000 0.440 213 P HA 0.079 nan 4.420 nan 0.000 0.271 213 P C -0.512 176.783 177.300 -0.009 0.000 1.216 213 P CA -0.278 62.824 63.100 0.004 0.000 0.776 213 P CB 0.606 32.306 31.700 0.001 0.000 0.881 214 V N 5.275 125.178 119.914 -0.018 0.000 2.376 214 V HA 0.295 4.415 4.120 -0.000 0.000 0.287 214 V C 0.696 176.734 176.094 -0.093 0.000 1.015 214 V CA -0.633 61.641 62.300 -0.044 0.000 0.834 214 V CB 1.089 32.889 31.823 -0.039 0.000 1.001 214 V HN 0.425 nan 8.190 nan 0.000 0.428 215 R N 5.111 125.555 120.500 -0.094 0.000 2.220 215 R HA 0.525 4.865 4.340 -0.000 0.000 0.340 215 R C -0.625 175.553 176.300 -0.203 0.000 1.076 215 R CA -0.120 55.902 56.100 -0.129 0.000 0.920 215 R CB 0.652 30.909 30.300 -0.070 0.000 1.062 215 R HN 0.602 nan 8.270 nan 0.000 0.469 216 I N 2.114 122.443 120.570 -0.402 0.000 2.353 216 I HA 0.326 4.496 4.170 -0.000 0.000 0.293 216 I C 0.199 175.998 176.117 -0.529 0.000 0.992 216 I CA -0.423 60.532 61.300 -0.576 0.000 1.268 216 I CB 1.719 39.080 38.000 -1.064 0.000 1.387 216 I HN 0.561 nan 8.210 nan 0.000 0.478 217 A N 6.336 128.986 122.820 -0.282 0.000 2.311 217 A HA 0.441 4.761 4.320 -0.000 0.000 0.306 217 A C -1.335 176.274 177.584 0.043 0.000 1.189 217 A CA -0.363 51.620 52.037 -0.090 0.000 0.791 217 A CB 0.565 19.532 19.000 -0.056 0.000 1.172 217 A HN 0.582 nan 8.150 nan 0.000 0.481 218 Y N 3.048 123.387 120.300 0.065 0.000 2.595 218 Y HA 0.581 5.130 4.550 -0.000 0.000 0.336 218 Y C 0.133 176.139 175.900 0.177 0.000 0.996 218 Y CA -1.336 56.862 58.100 0.162 0.000 1.260 218 Y CB 0.464 39.177 38.460 0.421 0.000 1.108 218 Y HN 0.826 nan 8.280 nan 0.000 0.509 219 A N 4.637 127.390 122.820 -0.112 0.000 2.312 219 A HA 0.434 4.754 4.320 -0.000 0.000 0.326 219 A C -0.406 177.041 177.584 -0.229 0.000 1.172 219 A CA -0.744 51.231 52.037 -0.105 0.000 0.821 219 A CB 0.491 19.512 19.000 0.036 0.000 1.166 219 A HN 0.701 nan 8.150 nan 0.000 0.493 220 D N 0.919 121.227 120.400 -0.154 0.000 2.361 220 D HA 0.203 4.843 4.640 -0.000 0.000 0.239 220 D C 0.810 177.071 176.300 -0.065 0.000 1.200 220 D CA 0.602 54.504 54.000 -0.163 0.000 0.915 220 D CB 0.880 41.618 40.800 -0.104 0.000 1.170 220 D HN 0.483 nan 8.370 nan 0.000 0.444 221 S N 0.366 115.943 115.700 -0.204 0.000 2.561 221 S HA 0.136 4.606 4.470 -0.000 0.000 0.294 221 S C 0.010 174.523 174.600 -0.144 0.000 1.294 221 S CA -0.047 58.026 58.200 -0.212 0.000 1.055 221 S CB -0.103 62.655 63.200 -0.738 0.000 0.819 221 S HN 0.326 nan 8.310 nan 0.000 0.503 226 A N 1.366 124.117 122.820 -0.114 0.000 3.317 226 A HA 0.654 4.974 4.320 -0.000 0.000 0.307 226 A C -2.968 174.159 177.584 -0.760 0.000 1.003 226 A CA -1.326 50.305 52.037 -0.678 0.000 0.882 226 A CB 0.324 19.064 19.000 -0.434 0.000 1.136 226 A HN 0.543 nan 8.150 nan 0.000 0.488 227 P HA 0.268 nan 4.420 nan 0.000 0.274 227 P C 0.994 178.329 177.300 0.058 0.000 1.291 227 P CA 1.419 64.456 63.100 -0.106 0.000 0.815 227 P CB 0.541 32.326 31.700 0.141 0.000 0.897 228 G N 2.786 111.618 108.800 0.054 0.000 2.155 228 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.257 228 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.257 228 G C -0.047 174.985 174.900 0.221 0.000 0.983 228 G CA -0.227 44.964 45.100 0.152 0.000 0.676 228 G HN 0.384 nan 8.290 nan 0.000 0.528 229 Y N 0.323 120.557 120.300 -0.110 0.000 2.397 229 Y HA 0.393 4.943 4.550 -0.000 0.000 0.335 229 Y C 1.036 176.877 175.900 -0.099 0.000 1.213 229 Y CA -1.262 56.712 58.100 -0.211 0.000 1.391 229 Y CB 0.595 38.778 38.460 -0.462 0.000 1.293 229 Y HN 0.347 nan 8.280 nan 0.000 0.557 230 Q N 3.303 123.191 119.800 0.147 0.000 2.307 230 Q HA 0.193 4.533 4.340 -0.000 0.000 0.259 230 Q C -0.037 176.007 176.000 0.074 0.000 0.998 230 Q CA -0.064 55.787 55.803 0.079 0.000 0.923 230 Q CB 0.401 29.183 28.738 0.073 0.000 1.196 230 Q HN 0.868 nan 8.270 nan 0.000 0.416 231 L N 2.610 123.827 121.223 -0.011 0.000 2.145 231 L HA 0.018 4.358 4.340 -0.000 0.000 0.201 231 L C 0.609 177.481 176.870 0.004 0.000 1.075 231 L CA 0.630 55.448 54.840 -0.038 0.000 0.773 231 L CB -0.041 41.879 42.059 -0.231 0.000 0.936 231 L HN 0.616 nan 8.230 nan 0.000 0.451 232 Q N 0.296 120.089 119.800 -0.012 0.000 2.256 232 Q HA 0.378 4.718 4.340 -0.000 0.000 0.254 232 Q C 0.668 176.681 176.000 0.022 0.000 0.916 232 Q CA 0.146 55.955 55.803 0.011 0.000 0.932 232 Q CB 1.305 30.040 28.738 -0.005 0.000 1.207 232 Q HN 0.355 nan 8.270 nan 0.000 0.426 233 G N 2.696 111.516 108.800 0.033 0.000 2.283 233 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.280 233 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.280 233 G C -0.085 174.831 174.900 0.026 0.000 1.029 233 G CA 0.173 45.290 45.100 0.028 0.000 0.840 233 G HN 0.641 nan 8.290 nan 0.000 0.505 234 N N 0.665 119.389 118.700 0.039 0.000 2.420 234 N HA 0.234 4.974 4.740 -0.000 0.000 0.262 234 N C -0.256 175.269 175.510 0.026 0.000 1.144 234 N CA -1.609 51.466 53.050 0.042 0.000 0.952 234 N CB 1.376 39.914 38.487 0.084 0.000 1.081 234 N HN 0.127 nan 8.380 nan 0.000 0.480 235 P HA -0.065 nan 4.420 nan 0.000 0.221 235 P C 0.809 178.090 177.300 -0.032 0.000 1.150 235 P CA 0.870 63.960 63.100 -0.017 0.000 0.800 235 P CB 0.483 32.170 31.700 -0.022 0.000 0.787 236 R N -1.945 118.530 120.500 -0.042 0.000 2.276 236 R HA 0.027 4.367 4.340 -0.000 0.000 0.203 236 R C 0.282 176.561 176.300 -0.036 0.000 1.017 236 R CA 0.528 56.581 56.100 -0.079 0.000 1.010 236 R CB -0.537 29.673 30.300 -0.151 0.000 0.900 236 R HN 0.265 nan 8.270 nan 0.000 0.469 237 Y N 0.011 120.247 120.300 -0.107 0.000 2.542 237 Y HA 0.312 4.862 4.550 -0.000 0.000 0.316 237 Y C -2.252 173.619 175.900 -0.047 0.000 1.107 237 Y CA -3.453 54.609 58.100 -0.063 0.000 1.233 237 Y CB 1.252 39.708 38.460 -0.007 0.000 1.111 237 Y HN -0.121 nan 8.280 nan 0.000 0.613 238 P HA -0.116 nan 4.420 nan 0.000 0.216 238 P C 0.634 177.940 177.300 0.011 0.000 1.150 238 P CA 1.801 64.864 63.100 -0.061 0.000 0.837 238 P CB 0.285 31.810 31.700 -0.292 0.000 0.786 239 H N -1.732 117.480 119.070 0.237 0.000 2.524 239 H HA 0.214 4.770 4.556 -0.000 0.000 0.299 239 H C 1.625 176.997 175.328 0.073 0.000 1.074 239 H CA -0.458 55.686 56.048 0.160 0.000 1.115 239 H CB -0.773 29.086 29.762 0.162 0.000 1.522 239 H HN 0.102 nan 8.280 nan 0.000 0.543 240 L N 0.218 121.384 121.223 -0.095 0.000 2.021 240 L HA -0.220 4.120 4.340 -0.000 0.000 0.215 240 L C 1.839 178.694 176.870 -0.026 0.000 1.074 240 L CA 1.585 56.089 54.840 -0.559 0.000 0.760 240 L CB -0.201 41.557 42.059 -0.502 0.000 0.889 240 L HN 0.196 nan 8.230 nan 0.000 0.433 241 I N -0.545 120.088 120.570 0.106 0.000 2.202 241 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 241 I C 2.374 178.528 176.117 0.061 0.000 1.091 241 I CA 1.338 62.754 61.300 0.194 0.000 1.368 241 I CB -0.260 37.879 38.000 0.232 0.000 1.058 241 I HN 0.261 nan 8.210 nan 0.000 0.410 242 E N 0.838 121.075 120.200 0.062 0.000 2.085 242 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 242 E C 1.734 178.308 176.600 -0.045 0.000 0.994 242 E CA 1.471 57.877 56.400 0.009 0.000 0.801 242 E CB -0.176 29.531 29.700 0.011 0.000 0.743 242 E HN 0.406 nan 8.360 nan 0.000 0.453 243 D N -0.576 119.813 120.400 -0.019 0.000 2.097 243 D HA -0.138 4.501 4.640 -0.000 0.000 0.197 243 D C 1.720 177.847 176.300 -0.289 0.000 0.984 243 D CA 0.983 54.936 54.000 -0.079 0.000 0.826 243 D CB -0.358 40.464 40.800 0.036 0.000 0.973 243 D HN 0.222 nan 8.370 nan 0.000 0.460 244 Y N 1.214 121.223 120.300 -0.484 0.000 2.165 244 Y HA -0.134 4.416 4.550 -0.000 0.000 0.286 244 Y C 2.550 177.669 175.900 -1.303 0.000 1.155 244 Y CA 1.319 58.838 58.100 -0.968 0.000 1.164 244 Y CB 0.023 37.703 38.460 -1.301 0.000 0.978 244 Y HN -0.096 nan 8.280 nan 0.000 0.513 245 R N -0.329 119.800 120.500 -0.617 0.000 2.081 245 R HA -0.194 4.146 4.340 -0.000 0.000 0.235 245 R C 2.350 178.505 176.300 -0.242 0.000 1.131 245 R CA 1.563 57.455 56.100 -0.347 0.000 0.960 245 R CB -0.415 29.841 30.300 -0.074 0.000 0.856 245 R HN 0.315 nan 8.270 nan 0.000 0.436 246 R N 0.469 120.841 120.500 -0.215 0.000 2.115 246 R HA -0.059 4.281 4.340 -0.000 0.000 0.230 246 R C 2.061 178.266 176.300 -0.159 0.000 1.111 246 R CA 1.574 57.595 56.100 -0.132 0.000 0.976 246 R CB 0.026 30.270 30.300 -0.093 0.000 0.870 246 R HN 0.049 nan 8.270 nan 0.000 0.445 247 S N 0.184 115.702 115.700 -0.304 0.000 2.387 247 S HA -0.055 4.415 4.470 -0.000 0.000 0.226 247 S C 1.400 175.892 174.600 -0.180 0.000 1.026 247 S CA 0.932 58.964 58.200 -0.280 0.000 0.972 247 S CB -0.219 62.732 63.200 -0.415 0.000 0.814 247 S HN 0.244 nan 8.310 nan 0.000 0.477 248 F N 2.192 122.074 119.950 -0.114 0.000 2.120 248 F HA -0.121 4.406 4.527 -0.000 0.000 0.300 248 F C 2.585 178.342 175.800 -0.071 0.000 1.095 248 F CA 0.497 58.433 58.000 -0.107 0.000 1.249 248 F CB -1.404 37.526 39.000 -0.116 0.000 0.995 248 F HN 0.200 nan 8.300 nan 0.000 0.480 249 A N -0.581 122.299 122.820 0.100 0.000 1.929 249 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 249 A C 2.266 179.865 177.584 0.025 0.000 1.176 249 A CA 1.982 54.051 52.037 0.053 0.000 0.628 249 A CB -1.281 17.736 19.000 0.029 0.000 0.816 249 A HN 0.357 nan 8.150 nan 0.000 0.444 250 T N -0.206 114.351 114.554 0.006 0.000 2.684 250 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 250 T C 1.893 176.587 174.700 -0.009 0.000 1.036 250 T CA 1.760 63.860 62.100 -0.000 0.000 1.148 250 T CB -0.431 68.436 68.868 -0.000 0.000 0.863 250 T HN 0.144 nan 8.240 nan 0.000 0.436 251 V N 1.540 121.463 119.914 0.016 0.000 2.358 251 V HA -0.145 3.975 4.120 -0.000 0.000 0.246 251 V C 2.603 178.719 176.094 0.037 0.000 1.047 251 V CA 1.750 64.072 62.300 0.036 0.000 1.035 251 V CB -0.632 31.252 31.823 0.102 0.000 0.658 251 V HN 0.386 nan 8.190 nan 0.000 0.452 252 R N 0.633 121.159 120.500 0.043 0.000 2.127 252 R HA -0.154 4.186 4.340 -0.000 0.000 0.238 252 R C 1.846 178.153 176.300 0.011 0.000 1.134 252 R CA 1.770 57.890 56.100 0.032 0.000 0.975 252 R CB -0.278 30.040 30.300 0.030 0.000 0.865 252 R HN 0.492 nan 8.270 nan 0.000 0.447 253 A N 0.718 123.538 122.820 -0.001 0.000 2.275 253 A HA 0.245 4.565 4.320 -0.000 0.000 0.212 253 A C 0.660 178.221 177.584 -0.038 0.000 1.201 253 A CA -0.350 51.680 52.037 -0.011 0.000 0.843 253 A CB 0.033 19.032 19.000 -0.003 0.000 0.873 253 A HN 0.191 nan 8.150 nan 0.000 0.492 254 L N 1.497 122.676 121.223 -0.074 0.000 2.483 254 L HA 0.164 4.504 4.340 -0.000 0.000 0.276 254 L C -1.864 174.958 176.870 -0.080 0.000 1.213 254 L CA -1.481 53.273 54.840 -0.144 0.000 0.843 254 L CB 0.070 42.014 42.059 -0.191 0.000 1.107 254 L HN 0.152 nan 8.230 nan 0.000 0.487 255 P HA -0.014 nan 4.420 nan 0.000 0.271 255 P C -0.584 176.682 177.300 -0.057 0.000 1.233 255 P CA -0.129 62.949 63.100 -0.037 0.000 0.764 255 P CB 0.630 32.328 31.700 -0.004 0.000 0.825 256 c N 4.385 122.957 118.600 -0.047 0.000 3.253 256 c HA 0.138 4.708 4.570 -0.000 0.000 0.230 256 c C 1.120 175.190 174.090 -0.033 0.000 1.124 256 c CA -0.453 55.848 56.329 -0.047 0.000 1.143 256 c CB -0.869 41.623 42.510 -0.029 0.000 1.794 256 c HN 0.509 nan 8.230 nan 0.000 0.617 257 D N 0.777 121.150 120.400 -0.044 0.000 2.183 257 D HA 0.041 4.681 4.640 -0.000 0.000 0.203 257 D C 0.659 176.949 176.300 -0.017 0.000 0.969 257 D CA 1.390 55.371 54.000 -0.031 0.000 0.842 257 D CB 0.498 41.275 40.800 -0.038 0.000 0.957 257 D HN 0.426 nan 8.370 nan 0.000 0.484 258 V N 1.568 121.468 119.914 -0.023 0.000 2.569 258 V HA 0.224 4.344 4.120 -0.000 0.000 0.301 258 V C -0.646 175.470 176.094 0.036 0.000 1.044 258 V CA -0.996 61.328 62.300 0.041 0.000 0.874 258 V CB 2.529 34.397 31.823 0.074 0.000 1.002 258 V HN -0.096 nan 8.190 nan 0.000 0.424 259 L N 6.513 127.800 121.223 0.106 0.000 2.289 259 L HA 0.745 5.084 4.340 -0.000 0.000 0.285 259 L C -0.857 176.108 176.870 0.158 0.000 1.049 259 L CA 0.330 55.213 54.840 0.072 0.000 0.804 259 L CB 1.078 43.150 42.059 0.021 0.000 1.195 259 L HN 0.576 nan 8.230 nan 0.000 0.428 260 L N 3.822 125.071 121.223 0.043 0.000 2.370 260 L HA 0.787 5.127 4.340 -0.000 0.000 0.266 260 L C -0.301 176.621 176.870 0.087 0.000 1.002 260 L CA -0.456 54.370 54.840 -0.023 0.000 0.818 260 L CB 2.471 44.470 42.059 -0.101 0.000 1.325 260 L HN 0.750 nan 8.230 nan 0.000 0.418 261 T N -2.294 112.274 114.554 0.022 0.000 2.906 261 T HA 0.472 4.822 4.350 -0.000 0.000 0.295 261 T C -2.464 172.291 174.700 0.091 0.000 1.061 261 T CA -2.001 60.061 62.100 -0.063 0.000 1.000 261 T CB 2.181 70.918 68.868 -0.219 0.000 1.103 261 T HN 0.197 nan 8.240 nan 0.000 0.486 262 P HA -0.082 nan 4.420 nan 0.000 0.215 262 P C 0.258 177.462 177.300 -0.160 0.000 1.153 262 P CA 1.128 64.166 63.100 -0.103 0.000 0.853 262 P CB -0.034 31.298 31.700 -0.612 0.000 0.788 263 H N -0.952 118.103 119.070 -0.025 0.000 2.594 263 H HA 0.130 4.686 4.556 -0.000 0.000 0.304 263 H C -1.350 173.929 175.328 -0.081 0.000 1.068 263 H CA -1.878 54.127 56.048 -0.071 0.000 1.308 263 H CB 0.977 30.678 29.762 -0.101 0.000 1.409 263 H HN 0.089 nan 8.280 nan 0.000 0.460 264 P HA -0.144 nan 4.420 nan 0.000 0.216 264 P C 1.612 178.885 177.300 -0.045 0.000 1.150 264 P CA 1.218 64.192 63.100 -0.209 0.000 0.837 264 P CB 0.066 31.323 31.700 -0.739 0.000 0.786 265 G N 0.648 109.446 108.800 -0.005 0.000 2.450 265 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.220 265 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.220 265 G C 1.781 176.719 174.900 0.064 0.000 1.130 265 G CA 0.957 46.079 45.100 0.036 0.000 0.760 265 G HN 0.388 nan 8.290 nan 0.000 0.557 266 A N 0.776 123.645 122.820 0.082 0.000 2.067 266 A HA 0.113 4.433 4.320 -0.000 0.000 0.219 266 A C 2.378 180.022 177.584 0.100 0.000 1.158 266 A CA 2.057 54.173 52.037 0.132 0.000 0.661 266 A CB -0.248 18.861 19.000 0.183 0.000 0.801 266 A HN 0.750 nan 8.150 nan 0.000 0.452 267 S N -1.549 114.158 115.700 0.011 0.000 2.602 267 S HA 0.206 4.676 4.470 -0.000 0.000 0.240 267 S C 0.247 174.897 174.600 0.084 0.000 0.992 267 S CA 0.092 58.295 58.200 0.004 0.000 0.971 267 S CB -0.279 62.899 63.200 -0.037 0.000 0.855 267 S HN 0.450 nan 8.310 nan 0.000 0.481 268 N N 0.128 118.863 118.700 0.059 0.000 2.725 268 N HA -0.139 4.601 4.740 -0.000 0.000 0.249 268 N C -1.023 174.459 175.510 -0.048 0.000 1.103 268 N CA 0.977 54.028 53.050 0.002 0.000 0.707 268 N CB -2.187 36.279 38.487 -0.035 0.000 1.043 268 N HN 0.693 nan 8.380 nan 0.000 0.553 269 W N 0.628 121.844 121.300 -0.139 0.000 2.237 269 W HA 0.387 5.046 4.660 -0.000 0.000 0.335 269 W C 0.628 177.012 176.519 -0.225 0.000 1.230 269 W CA 0.136 57.369 57.345 -0.187 0.000 1.253 269 W CB 0.674 29.946 29.460 -0.313 0.000 1.129 269 W HN -0.031 nan 8.180 nan 0.000 0.590 270 D N 1.815 122.263 120.400 0.080 0.000 2.389 270 D HA 0.105 4.745 4.640 -0.000 0.000 0.256 270 D C 0.050 176.484 176.300 0.224 0.000 1.239 270 D CA -0.542 53.498 54.000 0.067 0.000 0.925 270 D CB 0.390 41.215 40.800 0.041 0.000 1.145 270 D HN 0.217 nan 8.370 nan 0.000 0.542 271 Y N 1.789 122.221 120.300 0.221 0.000 2.497 271 Y HA 0.091 4.640 4.550 -0.000 0.000 0.292 271 Y C 2.250 178.237 175.900 0.145 0.000 1.137 271 Y CA 0.812 59.032 58.100 0.200 0.000 1.285 271 Y CB -0.470 38.078 38.460 0.146 0.000 0.991 271 Y HN 0.541 nan 8.280 nan 0.000 0.556 272 A N -0.588 122.387 122.820 0.259 0.000 2.208 272 A HA 0.330 4.650 4.320 -0.000 0.000 0.209 272 A C 2.070 179.733 177.584 0.132 0.000 1.161 272 A CA 0.786 52.925 52.037 0.170 0.000 0.782 272 A CB -0.597 18.482 19.000 0.131 0.000 0.816 272 A HN 0.231 nan 8.150 nan 0.000 0.477 273 A N -0.980 121.921 122.820 0.136 0.000 2.370 273 A HA 0.480 4.800 4.320 -0.000 0.000 0.238 273 A C 1.660 179.294 177.584 0.083 0.000 1.289 273 A CA 1.007 53.097 52.037 0.088 0.000 0.885 273 A CB -1.177 17.858 19.000 0.059 0.000 0.961 273 A HN 1.662 nan 8.150 nan 0.000 0.499 274 G N 0.401 109.267 108.800 0.110 0.000 2.660 274 G HA2 -0.064 3.895 3.960 -0.000 0.000 0.321 274 G HA3 -0.064 3.895 3.960 -0.000 0.000 0.321 274 G C 0.974 175.920 174.900 0.077 0.000 1.246 274 G CA 0.822 45.978 45.100 0.093 0.000 1.000 274 G HN 1.748 nan 8.290 nan 0.000 0.550 289 A N 0.615 123.431 122.820 -0.006 0.000 1.892 289 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 289 A C 1.840 179.234 177.584 -0.316 0.000 1.188 289 A CA 2.203 54.280 52.037 0.067 0.000 0.631 289 A CB -0.528 18.708 19.000 0.393 0.000 0.822 289 A HN 0.359 nan 8.150 nan 0.000 0.447 290 G N -1.868 106.484 108.800 -0.747 0.000 3.284 290 G HA2 0.369 4.329 3.960 -0.000 0.000 0.236 290 G HA3 0.369 4.329 3.960 -0.000 0.000 0.236 290 G C 1.175 175.565 174.900 -0.849 0.000 1.158 290 G CA 0.913 44.994 45.100 -1.699 0.000 0.774 290 G HN 0.707 nan 8.290 nan 0.000 0.545 291 A N 1.204 123.741 122.820 -0.472 0.000 1.929 291 A HA 0.094 4.414 4.320 -0.000 0.000 0.216 291 A C 2.069 179.495 177.584 -0.263 0.000 1.176 291 A CA 0.986 52.850 52.037 -0.288 0.000 0.628 291 A CB -0.076 18.818 19.000 -0.177 0.000 0.816 291 A HN 0.320 nan 8.150 nan 0.000 0.444 292 K N 0.124 120.354 120.400 -0.283 0.000 2.417 292 K HA 0.381 4.700 4.320 -0.000 0.000 0.196 292 K C 0.485 176.956 176.600 -0.216 0.000 1.023 292 K CA 0.230 56.397 56.287 -0.200 0.000 1.122 292 K CB 0.083 32.497 32.500 -0.143 0.000 0.850 292 K HN 0.395 nan 8.250 nan 0.000 0.521 293 A N 1.761 124.370 122.820 -0.352 0.000 2.540 293 A HA 0.114 4.434 4.320 -0.000 0.000 0.239 293 A C 0.313 177.831 177.584 -0.110 0.000 1.061 293 A CA -0.114 51.748 52.037 -0.291 0.000 0.758 293 A CB 0.022 18.742 19.000 -0.467 0.000 0.991 293 A HN 0.251 nan 8.150 nan 0.000 0.502 294 L N 1.593 122.799 121.223 -0.029 0.000 2.464 294 L HA 0.289 4.629 4.340 -0.000 0.000 0.264 294 L C 1.439 178.325 176.870 0.026 0.000 1.199 294 L CA -0.292 54.556 54.840 0.014 0.000 0.818 294 L CB 0.550 42.652 42.059 0.070 0.000 1.102 294 L HN 0.924 nan 8.230 nan 0.000 0.473 295 T N -2.995 111.579 114.554 0.033 0.000 2.882 295 T HA 0.091 4.441 4.350 -0.000 0.000 0.287 295 T C 1.186 175.936 174.700 0.082 0.000 1.014 295 T CA -0.917 61.206 62.100 0.038 0.000 1.049 295 T CB 1.064 69.945 68.868 0.023 0.000 1.001 295 T HN 0.647 nan 8.240 nan 0.000 0.525 296 c N 1.053 119.698 118.600 0.076 0.000 2.413 296 c HA -0.052 4.518 4.570 -0.000 0.000 0.277 296 c C 2.861 177.027 174.090 0.127 0.000 1.265 296 c CA 0.632 57.038 56.329 0.128 0.000 1.752 296 c CB -1.205 41.347 42.510 0.071 0.000 1.998 296 c HN 0.999 nan 8.230 nan 0.000 0.489 297 K N 1.101 121.540 120.400 0.066 0.000 2.009 297 K HA -0.171 4.149 4.320 -0.000 0.000 0.210 297 K C 2.276 178.897 176.600 0.035 0.000 1.049 297 K CA 1.833 58.142 56.287 0.038 0.000 0.929 297 K CB -0.363 32.148 32.500 0.018 0.000 0.714 297 K HN 0.506 nan 8.250 nan 0.000 0.440 298 A N 0.500 123.351 122.820 0.052 0.000 1.930 298 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 298 A C 2.065 179.691 177.584 0.070 0.000 1.175 298 A CA 1.218 53.280 52.037 0.042 0.000 0.627 298 A CB -0.708 18.318 19.000 0.042 0.000 0.815 298 A HN 0.443 nan 8.150 nan 0.000 0.443 299 Y N 0.813 121.105 120.300 -0.012 0.000 2.181 299 Y HA -0.085 4.465 4.550 -0.000 0.000 0.288 299 Y C 2.545 178.434 175.900 -0.019 0.000 1.146 299 Y CA 1.149 59.245 58.100 -0.005 0.000 1.164 299 Y CB -0.597 37.873 38.460 0.016 0.000 0.982 299 Y HN 0.288 nan 8.280 nan 0.000 0.515 300 A N -0.331 122.417 122.820 -0.120 0.000 1.897 300 A HA -0.153 4.167 4.320 -0.000 0.000 0.215 300 A C 1.961 179.375 177.584 -0.283 0.000 1.181 300 A CA 1.755 53.669 52.037 -0.205 0.000 0.620 300 A CB -1.058 17.925 19.000 -0.028 0.000 0.821 300 A HN 0.576 nan 8.150 nan 0.000 0.443 301 D N -0.260 120.035 120.400 -0.175 0.000 2.117 301 D HA -0.037 4.603 4.640 -0.000 0.000 0.197 301 D C 2.015 178.180 176.300 -0.225 0.000 0.987 301 D CA 1.522 55.410 54.000 -0.187 0.000 0.829 301 D CB -0.138 40.604 40.800 -0.097 0.000 0.961 301 D HN 0.339 nan 8.370 nan 0.000 0.460 302 A N 0.397 123.110 122.820 -0.179 0.000 1.902 302 A HA 0.028 4.348 4.320 -0.000 0.000 0.217 302 A C 2.350 179.799 177.584 -0.226 0.000 1.181 302 A CA 2.052 53.998 52.037 -0.151 0.000 0.623 302 A CB -1.046 17.909 19.000 -0.075 0.000 0.818 302 A HN 0.334 nan 8.150 nan 0.000 0.443 303 A N -0.362 122.249 122.820 -0.350 0.000 1.898 303 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 303 A C 2.041 179.279 177.584 -0.577 0.000 1.181 303 A CA 1.800 53.614 52.037 -0.373 0.000 0.620 303 A CB -0.539 18.226 19.000 -0.392 0.000 0.819 303 A HN 0.672 nan 8.150 nan 0.000 0.442 304 E N -0.755 118.823 120.200 -1.038 0.000 2.072 304 E HA -0.224 4.126 4.350 -0.000 0.000 0.191 304 E C 2.107 178.489 176.600 -0.364 0.000 0.985 304 E CA 1.189 56.899 56.400 -1.150 0.000 0.801 304 E CB -0.106 28.963 29.700 -1.051 0.000 0.750 304 E HN 0.548 nan 8.360 nan 0.000 0.452 305 Q N 0.528 120.173 119.800 -0.259 0.000 2.084 305 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 305 Q C 2.050 178.003 176.000 -0.078 0.000 0.978 305 Q CA 1.394 57.123 55.803 -0.124 0.000 0.844 305 Q CB -0.261 28.413 28.738 -0.106 0.000 0.898 305 Q HN 0.212 nan 8.270 nan 0.000 0.426 306 K N -0.010 120.339 120.400 -0.085 0.000 2.097 306 K HA -0.133 4.187 4.320 -0.000 0.000 0.206 306 K C 1.899 178.494 176.600 -0.008 0.000 1.049 306 K CA 0.820 57.080 56.287 -0.044 0.000 0.933 306 K CB -0.246 32.230 32.500 -0.040 0.000 0.717 306 K HN 0.052 nan 8.250 nan 0.000 0.442 307 F N 1.809 121.678 119.950 -0.136 0.000 2.146 307 F HA -0.185 4.342 4.527 -0.000 0.000 0.298 307 F C 1.567 177.324 175.800 -0.072 0.000 1.096 307 F CA 1.722 59.668 58.000 -0.091 0.000 1.275 307 F CB -0.078 38.940 39.000 0.031 0.000 1.008 307 F HN 0.121 nan 8.300 nan 0.000 0.480 308 D N -0.119 120.353 120.400 0.121 0.000 2.144 308 D HA -0.117 4.523 4.640 -0.000 0.000 0.199 308 D C 2.451 178.716 176.300 -0.058 0.000 0.984 308 D CA 1.434 55.456 54.000 0.037 0.000 0.834 308 D CB -0.999 39.828 40.800 0.045 0.000 0.955 308 D HN 0.429 nan 8.370 nan 0.000 0.465 309 G N 0.360 109.122 108.800 -0.063 0.000 2.422 309 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.218 309 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.218 309 G C 1.483 176.314 174.900 -0.114 0.000 1.140 309 G CA 0.573 45.628 45.100 -0.075 0.000 0.775 309 G HN 0.294 nan 8.290 nan 0.000 0.545 310 Q N -0.352 119.343 119.800 -0.175 0.000 2.119 310 Q HA 0.053 4.393 4.340 -0.000 0.000 0.201 310 Q C 2.512 178.349 176.000 -0.272 0.000 0.972 310 Q CA 0.648 56.311 55.803 -0.234 0.000 0.847 310 Q CB -0.183 28.361 28.738 -0.323 0.000 0.903 310 Q HN 0.488 nan 8.270 nan 0.000 0.433 311 L N 0.232 121.252 121.223 -0.338 0.000 1.989 311 L HA -0.222 4.117 4.340 -0.000 0.000 0.211 311 L C 2.609 179.393 176.870 -0.143 0.000 1.071 311 L CA 1.251 55.932 54.840 -0.265 0.000 0.749 311 L CB -0.715 41.212 42.059 -0.221 0.000 0.890 311 L HN 0.313 nan 8.230 nan 0.000 0.431 312 A N 0.075 122.830 122.820 -0.108 0.000 1.892 312 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 312 A C 2.320 179.865 177.584 -0.065 0.000 1.188 312 A CA 2.077 54.072 52.037 -0.068 0.000 0.631 312 A CB -0.480 18.488 19.000 -0.053 0.000 0.822 312 A HN 0.358 nan 8.150 nan 0.000 0.447 313 K N -0.793 119.561 120.400 -0.077 0.000 2.097 313 K HA -0.184 4.135 4.320 -0.000 0.000 0.206 313 K C 2.149 178.712 176.600 -0.060 0.000 1.049 313 K CA 1.496 57.746 56.287 -0.062 0.000 0.933 313 K CB -0.134 32.327 32.500 -0.065 0.000 0.717 313 K HN 0.744 nan 8.250 nan 0.000 0.442 314 E N 0.491 120.642 120.200 -0.083 0.000 2.047 314 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 314 E C 1.678 178.249 176.600 -0.049 0.000 0.987 314 E CA 1.538 57.895 56.400 -0.070 0.000 0.799 314 E CB 0.105 29.745 29.700 -0.099 0.000 0.752 314 E HN 0.139 nan 8.360 nan 0.000 0.449 315 T N 0.663 115.187 114.554 -0.051 0.000 2.699 315 T HA -0.200 4.150 4.350 -0.000 0.000 0.268 315 T C 1.823 176.508 174.700 -0.026 0.000 1.036 315 T CA 1.438 63.517 62.100 -0.034 0.000 1.147 315 T CB -0.350 68.499 68.868 -0.032 0.000 0.862 315 T HN 0.360 nan 8.240 nan 0.000 0.446 316 A N 1.262 124.065 122.820 -0.028 0.000 1.930 316 A HA 0.308 4.628 4.320 -0.000 0.000 0.217 316 A C 1.655 179.229 177.584 -0.017 0.000 1.175 316 A CA 1.264 53.288 52.037 -0.021 0.000 0.627 316 A CB -1.095 17.892 19.000 -0.022 0.000 0.815 316 A HN 0.531 nan 8.150 nan 0.000 0.443 317 G N 0.000 108.788 108.800 -0.020 0.000 5.446 317 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 317 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 317 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 317 G HN 0.000 nan 8.290 nan 0.000 0.925