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 2fhx_1_A DATA FIRST_RESID 35 DATA SEQUENCE DHVDLPYNLT ATKIDSDVFV VTDXRDFXXX XXYSSNVLVA KMLDTVVIVS DATA SEQUENCE SPFENLGTQT LMDWVAXXKT MKPKKVVAIN THFHLDGTGG NEIYKKMGAE DATA SEQUENCE TWSSDLTKQL RLEENFYKNE DLKRRILSSH PVPADNVFDL KQGKVFSFSN DATA SEQUENCE ELVEVSFPGP AHSPDNVVVY FPKKXXXXXX KLLFGGXMIK PXXXKELGYL DATA SEQUENCE GDANVKAWPD SARRLKKFXX DAKIVIPGHG EWXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX GGPEMVNKTI KVAEKAVGEM RL 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 35 D HA 0.000 nan 4.640 nan 0.000 0.175 35 D C 0.000 176.466 176.300 0.276 0.000 2.045 35 D CA 0.000 54.123 54.000 0.205 0.000 0.868 35 D CB 0.000 40.880 40.800 0.133 0.000 0.688 36 H N 0.482 119.644 119.070 0.154 0.000 2.782 36 H HA 0.710 5.266 4.556 -0.000 0.000 0.347 36 H C -1.757 173.640 175.328 0.114 0.000 1.038 36 H CA -0.809 55.321 56.048 0.136 0.000 1.255 36 H CB 1.777 31.596 29.762 0.096 0.000 1.623 36 H HN -0.124 nan 8.280 nan 0.000 0.525 37 V N 4.479 124.180 119.914 -0.355 0.000 2.735 37 V HA 0.311 4.431 4.120 -0.000 0.000 0.310 37 V C -0.896 174.995 176.094 -0.338 0.000 1.061 37 V CA -0.750 61.427 62.300 -0.206 0.000 0.913 37 V CB 2.022 33.825 31.823 -0.033 0.000 1.005 37 V HN 0.899 nan 8.190 nan 0.000 0.428 38 D N 5.082 125.413 120.400 -0.115 0.000 2.308 38 D HA 0.499 5.139 4.640 -0.000 0.000 0.251 38 D C -0.271 175.995 176.300 -0.055 0.000 1.127 38 D CA 0.422 54.386 54.000 -0.061 0.000 0.876 38 D CB 1.202 42.016 40.800 0.022 0.000 1.176 38 D HN 0.412 nan 8.370 nan 0.000 0.446 39 L N 3.268 124.451 121.223 -0.067 0.000 2.303 39 L HA 0.527 4.867 4.340 -0.000 0.000 0.266 39 L C -2.038 174.843 176.870 0.019 0.000 1.011 39 L CA -2.043 52.777 54.840 -0.034 0.000 0.818 39 L CB 1.521 43.525 42.059 -0.092 0.000 1.326 39 L HN 0.166 nan 8.230 nan 0.000 0.435 40 P HA 0.027 nan 4.420 nan 0.000 0.273 40 P C -0.578 176.827 177.300 0.174 0.000 1.250 40 P CA 0.016 63.170 63.100 0.090 0.000 0.793 40 P CB 0.137 31.888 31.700 0.086 0.000 1.011 41 Y N -0.015 120.284 120.300 -0.003 0.000 4.177 41 Y HA -0.325 4.225 4.550 -0.000 0.000 0.227 41 Y C 0.703 176.599 175.900 -0.006 0.000 1.154 41 Y CA 1.186 59.286 58.100 0.001 0.000 1.887 41 Y CB -2.360 36.112 38.460 0.020 0.000 1.594 41 Y HN 0.538 nan 8.280 nan 0.000 0.668 42 N N -0.358 118.323 118.700 -0.032 0.000 2.725 42 N HA -0.222 4.517 4.740 -0.000 0.000 0.249 42 N C -0.642 174.847 175.510 -0.035 0.000 1.103 42 N CA 1.502 54.507 53.050 -0.076 0.000 0.707 42 N CB -1.086 37.295 38.487 -0.176 0.000 1.043 42 N HN 0.637 nan 8.380 nan 0.000 0.553 43 L N -0.250 120.982 121.223 0.014 0.000 2.360 43 L HA 0.581 4.921 4.340 -0.000 0.000 0.271 43 L C 1.110 177.945 176.870 -0.058 0.000 1.057 43 L CA -0.423 54.419 54.840 0.004 0.000 0.803 43 L CB 1.719 43.791 42.059 0.022 0.000 1.207 43 L HN 0.270 nan 8.230 nan 0.000 0.445 44 T N -1.201 113.301 114.554 -0.086 0.000 2.906 44 T HA 0.817 5.167 4.350 -0.000 0.000 0.295 44 T C -0.761 173.763 174.700 -0.293 0.000 1.075 44 T CA -0.843 61.146 62.100 -0.186 0.000 1.005 44 T CB 2.214 71.055 68.868 -0.045 0.000 1.136 44 T HN 0.715 nan 8.240 nan 0.000 0.498 45 A N 1.481 124.032 122.820 -0.448 0.000 2.343 45 A HA 0.752 5.072 4.320 -0.000 0.000 0.308 45 A C -0.224 177.298 177.584 -0.103 0.000 1.092 45 A CA -0.801 50.988 52.037 -0.414 0.000 0.751 45 A CB 1.253 19.660 19.000 -0.989 0.000 1.203 45 A HN 0.888 nan 8.150 nan 0.000 0.452 46 T N 2.193 116.844 114.554 0.162 0.000 2.841 46 T HA 0.349 4.699 4.350 -0.000 0.000 0.285 46 T C -0.268 174.544 174.700 0.186 0.000 0.991 46 T CA -0.562 61.721 62.100 0.305 0.000 0.966 46 T CB 1.305 70.462 68.868 0.481 0.000 0.962 46 T HN 0.647 nan 8.240 nan 0.000 0.438 47 K N 3.252 123.659 120.400 0.012 0.000 2.339 47 K HA 0.302 4.622 4.320 -0.000 0.000 0.286 47 K C 0.886 177.326 176.600 -0.266 0.000 1.050 47 K CA -0.243 55.715 56.287 -0.549 0.000 0.956 47 K CB 0.267 32.451 32.500 -0.528 0.000 0.990 47 K HN 0.741 nan 8.250 nan 0.000 0.475 48 I N -0.492 119.859 120.570 -0.365 0.000 4.288 48 I HA 0.366 4.536 4.170 -0.000 0.000 0.331 48 I C -0.181 175.819 176.117 -0.195 0.000 1.322 48 I CA -0.260 60.912 61.300 -0.213 0.000 1.149 48 I CB 0.602 38.371 38.000 -0.384 0.000 1.112 48 I HN 0.410 nan 8.210 nan 0.000 0.403 49 D N 0.381 120.622 120.400 -0.265 0.000 2.755 49 D HA 0.226 4.866 4.640 -0.000 0.000 0.277 49 D C -1.085 175.082 176.300 -0.222 0.000 1.261 49 D CA -0.286 53.598 54.000 -0.192 0.000 0.759 49 D CB 2.229 42.922 40.800 -0.179 0.000 1.279 49 D HN -0.025 nan 8.370 nan 0.000 0.420 50 S N 1.462 117.078 115.700 -0.140 0.000 2.626 50 S HA 0.073 4.542 4.470 -0.000 0.000 0.303 50 S C 0.082 174.617 174.600 -0.109 0.000 1.256 50 S CA 0.649 58.787 58.200 -0.104 0.000 1.069 50 S CB 0.132 63.297 63.200 -0.058 0.000 0.807 50 S HN 0.485 nan 8.310 nan 0.000 0.500 51 D N -0.432 119.935 120.400 -0.055 0.000 3.079 51 D HA -0.146 4.494 4.640 -0.000 0.000 0.214 51 D C -0.603 175.709 176.300 0.019 0.000 1.145 51 D CA 0.935 54.956 54.000 0.036 0.000 0.958 51 D CB -1.264 39.528 40.800 -0.014 0.000 1.117 51 D HN 0.370 nan 8.370 nan 0.000 0.416 52 V N 0.717 120.534 119.914 -0.161 0.000 2.531 52 V HA 0.629 4.749 4.120 -0.000 0.000 0.301 52 V C -0.121 175.768 176.094 -0.342 0.000 1.034 52 V CA -0.676 61.510 62.300 -0.189 0.000 0.865 52 V CB 1.754 33.388 31.823 -0.315 0.000 0.995 52 V HN -0.021 nan 8.190 nan 0.000 0.424 53 F N 2.438 122.341 119.950 -0.078 0.000 2.577 53 F HA 0.730 5.257 4.527 -0.000 0.000 0.318 53 F C -0.139 175.581 175.800 -0.133 0.000 1.065 53 F CA -1.141 56.837 58.000 -0.038 0.000 0.929 53 F CB 2.347 41.445 39.000 0.163 0.000 1.237 53 F HN 0.177 nan 8.300 nan 0.000 0.468 54 V N 3.230 123.141 119.914 -0.004 0.000 2.398 54 V HA 0.479 4.599 4.120 -0.000 0.000 0.286 54 V C -0.576 175.529 176.094 0.018 0.000 1.026 54 V CA -0.780 61.489 62.300 -0.052 0.000 0.868 54 V CB 1.618 33.281 31.823 -0.267 0.000 0.982 54 V HN 0.492 nan 8.190 nan 0.000 0.443 55 V N 4.183 124.087 119.914 -0.016 0.000 2.435 55 V HA 0.581 4.701 4.120 -0.000 0.000 0.290 55 V C 0.190 176.302 176.094 0.030 0.000 1.030 55 V CA -0.151 62.094 62.300 -0.091 0.000 0.881 55 V CB 1.976 33.689 31.823 -0.183 0.000 0.983 55 V HN 0.967 nan 8.190 nan 0.000 0.445 56 T N 3.593 118.174 114.554 0.044 0.000 2.861 56 T HA 0.362 4.712 4.350 -0.000 0.000 0.287 56 T C -0.640 174.125 174.700 0.109 0.000 1.003 56 T CA -0.426 61.747 62.100 0.121 0.000 0.977 56 T CB 1.928 70.900 68.868 0.174 0.000 0.996 56 T HN 0.769 nan 8.240 nan 0.000 0.448 60 D N 0.540 120.760 120.400 -0.301 0.000 2.162 60 D HA 0.011 4.650 4.640 -0.000 0.000 0.203 60 D C 0.480 176.283 176.300 -0.827 0.000 0.967 60 D CA 1.253 54.908 54.000 -0.575 0.000 0.840 60 D CB 0.206 40.540 40.800 -0.775 0.000 0.972 60 D HN -0.003 nan 8.370 nan 0.000 0.482 68 S N 0.695 116.564 115.700 0.282 0.000 3.682 68 S HA -0.228 4.242 4.470 -0.000 0.000 0.354 68 S C 0.262 175.053 174.600 0.319 0.000 1.034 68 S CA 0.855 59.211 58.200 0.260 0.000 1.084 68 S CB -0.894 62.435 63.200 0.214 0.000 0.903 68 S HN 0.600 nan 8.310 nan 0.000 0.470 69 S N 1.471 117.366 115.700 0.325 0.000 2.549 69 S HA 0.405 4.875 4.470 -0.000 0.000 0.283 69 S C -0.006 174.673 174.600 0.131 0.000 1.320 69 S CA -0.357 57.912 58.200 0.115 0.000 1.058 69 S CB 0.220 63.609 63.200 0.315 0.000 0.882 69 S HN 0.591 nan 8.310 nan 0.000 0.498 70 N N 3.114 121.872 118.700 0.097 0.000 2.421 70 N HA 0.441 5.181 4.740 -0.000 0.000 0.285 70 N C -1.217 174.439 175.510 0.244 0.000 1.027 70 N CA -0.401 52.780 53.050 0.218 0.000 0.918 70 N CB 1.759 40.426 38.487 0.300 0.000 1.152 70 N HN 0.334 nan 8.380 nan 0.000 0.485 71 V N 2.332 122.338 119.914 0.152 0.000 2.540 71 V HA 0.359 4.479 4.120 -0.000 0.000 0.302 71 V C -0.188 175.894 176.094 -0.020 0.000 1.035 71 V CA -0.900 61.423 62.300 0.037 0.000 0.873 71 V CB 1.978 33.826 31.823 0.041 0.000 0.992 71 V HN 0.452 nan 8.190 nan 0.000 0.428 72 L N 5.938 127.039 121.223 -0.203 0.000 2.312 72 L HA 0.695 5.035 4.340 -0.000 0.000 0.281 72 L C -0.479 176.323 176.870 -0.114 0.000 1.070 72 L CA 0.275 55.017 54.840 -0.163 0.000 0.805 72 L CB 1.597 43.506 42.059 -0.251 0.000 1.174 72 L HN 0.476 nan 8.230 nan 0.000 0.434 73 V N 4.965 124.863 119.914 -0.026 0.000 2.482 73 V HA 0.805 4.924 4.120 -0.000 0.000 0.295 73 V C -0.295 175.806 176.094 0.011 0.000 1.026 73 V CA -0.409 61.912 62.300 0.035 0.000 0.856 73 V CB 1.206 33.157 31.823 0.213 0.000 1.001 73 V HN 0.940 nan 8.190 nan 0.000 0.424 74 A N 4.502 127.267 122.820 -0.093 0.000 2.343 74 A HA 0.749 5.069 4.320 -0.000 0.000 0.308 74 A C -0.539 176.975 177.584 -0.116 0.000 1.092 74 A CA -0.747 51.191 52.037 -0.166 0.000 0.751 74 A CB 1.308 20.039 19.000 -0.449 0.000 1.203 74 A HN 0.730 nan 8.150 nan 0.000 0.452 75 K N 3.612 123.963 120.400 -0.082 0.000 2.211 75 K HA 0.474 4.794 4.320 -0.000 0.000 0.275 75 K C -0.157 176.389 176.600 -0.091 0.000 1.024 75 K CA -0.620 55.607 56.287 -0.099 0.000 0.887 75 K CB 0.453 32.909 32.500 -0.074 0.000 1.084 75 K HN 0.713 nan 8.250 nan 0.000 0.463 76 M N 4.263 123.790 119.600 -0.121 0.000 2.227 76 M HA 0.098 4.578 4.480 -0.000 0.000 0.316 76 M C 1.372 177.646 176.300 -0.043 0.000 1.144 76 M CA -0.000 55.260 55.300 -0.066 0.000 1.121 76 M CB 0.198 32.739 32.600 -0.099 0.000 1.440 76 M HN 0.668 nan 8.290 nan 0.000 0.473 77 L N 0.795 122.015 121.223 -0.006 0.000 2.131 77 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 77 L C 1.923 178.789 176.870 -0.006 0.000 1.092 77 L CA 1.248 56.086 54.840 -0.004 0.000 0.759 77 L CB -0.691 41.374 42.059 0.011 0.000 0.903 77 L HN 0.748 nan 8.230 nan 0.000 0.435 78 D N -1.647 118.755 120.400 0.003 0.000 2.144 78 D HA -0.036 4.604 4.640 -0.000 0.000 0.207 78 D C 0.246 176.530 176.300 -0.027 0.000 0.970 78 D CA 0.881 54.883 54.000 0.004 0.000 0.853 78 D CB 0.052 40.877 40.800 0.043 0.000 1.007 78 D HN 0.139 nan 8.370 nan 0.000 0.469 79 T N -1.442 113.003 114.554 -0.181 0.000 3.153 79 T HA 0.154 4.504 4.350 -0.000 0.000 0.427 79 T C -1.422 173.078 174.700 -0.334 0.000 1.464 79 T CA -0.630 61.282 62.100 -0.314 0.000 1.005 79 T CB 0.294 68.794 68.868 -0.615 0.000 1.594 79 T HN 0.042 nan 8.240 nan 0.000 0.444 80 V N 3.222 122.959 119.914 -0.295 0.000 2.398 80 V HA 0.630 4.750 4.120 -0.000 0.000 0.286 80 V C 0.140 176.058 176.094 -0.293 0.000 1.026 80 V CA -0.627 61.524 62.300 -0.248 0.000 0.868 80 V CB 1.815 33.530 31.823 -0.180 0.000 0.982 80 V HN 0.770 nan 8.190 nan 0.000 0.443 81 V N 6.782 126.540 119.914 -0.261 0.000 2.394 81 V HA 0.506 4.626 4.120 -0.000 0.000 0.282 81 V C -0.099 175.908 176.094 -0.144 0.000 1.031 81 V CA -0.378 61.784 62.300 -0.230 0.000 0.881 81 V CB 1.629 33.371 31.823 -0.134 0.000 0.982 81 V HN 0.651 nan 8.190 nan 0.000 0.451 82 I N 4.981 125.438 120.570 -0.189 0.000 2.406 82 I HA 0.490 4.659 4.170 -0.000 0.000 0.290 82 I C -0.660 175.341 176.117 -0.192 0.000 0.999 82 I CA -0.778 60.415 61.300 -0.178 0.000 1.124 82 I CB 2.057 39.919 38.000 -0.229 0.000 1.289 82 I HN 0.268 nan 8.210 nan 0.000 0.441 83 V N 5.237 125.009 119.914 -0.238 0.000 2.417 83 V HA 0.554 4.674 4.120 -0.000 0.000 0.291 83 V C 0.317 176.156 176.094 -0.425 0.000 1.024 83 V CA -0.086 61.997 62.300 -0.362 0.000 0.861 83 V CB 1.205 32.690 31.823 -0.565 0.000 0.985 83 V HN 1.044 nan 8.190 nan 0.000 0.436 84 S N 3.425 119.014 115.700 -0.185 0.000 3.683 84 S HA -0.098 4.372 4.470 -0.000 0.000 0.636 84 S C -0.136 174.502 174.600 0.063 0.000 2.235 84 S CA 0.638 58.821 58.200 -0.029 0.000 2.445 84 S CB -0.811 62.392 63.200 0.006 0.000 0.330 84 S HN 2.484 nan 8.310 nan 0.000 1.763 85 S N 0.626 116.353 115.700 0.045 0.000 2.567 85 S HA 0.765 5.235 4.470 -0.000 0.000 0.270 85 S C -3.462 171.104 174.600 -0.057 0.000 1.152 85 S CA -0.908 57.329 58.200 0.063 0.000 0.835 85 S CB 1.739 64.960 63.200 0.035 0.000 1.115 85 S HN 0.660 nan 8.310 nan 0.000 0.459 86 P HA 0.342 nan 4.420 nan 0.000 0.273 86 P C 0.241 177.463 177.300 -0.129 0.000 1.250 86 P CA -0.486 62.609 63.100 -0.007 0.000 0.793 86 P CB 0.132 31.874 31.700 0.071 0.000 1.011 87 F N -0.525 119.256 119.950 -0.281 0.000 2.325 87 F HA -0.059 4.468 4.527 -0.000 0.000 0.299 87 F C 1.357 177.042 175.800 -0.193 0.000 1.090 87 F CA 1.401 59.192 58.000 -0.348 0.000 1.392 87 F CB -0.158 38.364 39.000 -0.797 0.000 1.053 87 F HN 0.364 nan 8.300 nan 0.000 0.521 88 E N -2.899 117.328 120.200 0.044 0.000 2.435 88 E HA 0.285 4.635 4.350 -0.000 0.000 0.272 88 E C 0.090 176.687 176.600 -0.006 0.000 1.031 88 E CA -0.702 55.722 56.400 0.039 0.000 0.872 88 E CB -0.175 29.592 29.700 0.111 0.000 1.588 88 E HN -0.336 nan 8.360 nan 0.000 0.460 89 N N -0.227 118.459 118.700 -0.023 0.000 2.142 89 N HA -0.003 4.737 4.740 -0.000 0.000 0.186 89 N C 1.590 177.033 175.510 -0.112 0.000 1.023 89 N CA 1.258 54.263 53.050 -0.075 0.000 0.852 89 N CB -0.306 38.146 38.487 -0.059 0.000 0.998 89 N HN 0.444 nan 8.380 nan 0.000 0.424 90 L N 0.102 121.239 121.223 -0.144 0.000 2.056 90 L HA -0.047 4.293 4.340 -0.000 0.000 0.207 90 L C 2.416 179.015 176.870 -0.452 0.000 1.078 90 L CA 1.328 55.947 54.840 -0.368 0.000 0.749 90 L CB -0.920 40.782 42.059 -0.595 0.000 0.901 90 L HN 0.215 nan 8.230 nan 0.000 0.433 91 G N -0.631 108.055 108.800 -0.190 0.000 2.418 91 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 91 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 91 G C 1.571 176.479 174.900 0.014 0.000 1.158 91 G CA 1.342 46.502 45.100 0.100 0.000 0.771 91 G HN 0.296 nan 8.290 nan 0.000 0.545 92 T N 0.230 114.751 114.554 -0.055 0.000 2.821 92 T HA -0.109 4.240 4.350 -0.000 0.000 0.267 92 T C 2.313 176.972 174.700 -0.068 0.000 1.046 92 T CA 1.596 63.628 62.100 -0.113 0.000 1.139 92 T CB -0.136 68.553 68.868 -0.298 0.000 0.871 92 T HN 0.402 nan 8.240 nan 0.000 0.454 93 Q N 0.811 120.560 119.800 -0.086 0.000 2.079 93 Q HA -0.098 4.241 4.340 -0.000 0.000 0.200 93 Q C 2.263 178.251 176.000 -0.020 0.000 0.974 93 Q CA 1.687 57.457 55.803 -0.055 0.000 0.840 93 Q CB -0.495 28.195 28.738 -0.080 0.000 0.898 93 Q HN 0.415 nan 8.270 nan 0.000 0.430 94 T N 1.234 115.764 114.554 -0.041 0.000 2.684 94 T HA -0.189 4.161 4.350 -0.000 0.000 0.267 94 T C 1.684 176.439 174.700 0.091 0.000 1.036 94 T CA 1.356 63.463 62.100 0.012 0.000 1.148 94 T CB -0.446 68.422 68.868 0.001 0.000 0.863 94 T HN 0.348 nan 8.240 nan 0.000 0.436 95 L N 0.295 121.576 121.223 0.096 0.000 2.013 95 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 95 L C 2.461 179.467 176.870 0.227 0.000 1.073 95 L CA 1.505 56.443 54.840 0.164 0.000 0.753 95 L CB -0.306 41.836 42.059 0.138 0.000 0.890 95 L HN 0.212 nan 8.230 nan 0.000 0.432 96 M N -0.797 118.895 119.600 0.152 0.000 2.175 96 M HA -0.185 4.295 4.480 -0.000 0.000 0.264 96 M C 1.859 178.207 176.300 0.080 0.000 1.063 96 M CA 1.445 56.821 55.300 0.128 0.000 1.119 96 M CB -1.266 31.401 32.600 0.111 0.000 1.377 96 M HN 0.276 nan 8.290 nan 0.000 0.415 97 D N -1.012 119.434 120.400 0.078 0.000 2.144 97 D HA -0.187 4.453 4.640 -0.000 0.000 0.200 97 D C 1.675 178.015 176.300 0.066 0.000 0.978 97 D CA 0.873 54.903 54.000 0.050 0.000 0.833 97 D CB -0.390 40.436 40.800 0.043 0.000 0.961 97 D HN 0.536 nan 8.370 nan 0.000 0.470 98 W N 1.425 122.693 121.300 -0.053 0.000 2.358 98 W HA -0.184 4.476 4.660 -0.000 0.000 0.303 98 W C 1.964 178.416 176.519 -0.112 0.000 1.208 98 W CA 1.071 58.367 57.345 -0.082 0.000 1.274 98 W CB -0.328 29.080 29.460 -0.086 0.000 1.138 98 W HN -0.240 nan 8.180 nan 0.000 0.515 99 V N 1.776 121.619 119.914 -0.118 0.000 2.287 99 V HA -0.203 3.917 4.120 -0.000 0.000 0.248 99 V C 2.087 177.974 176.094 -0.345 0.000 1.053 99 V CA 1.309 63.394 62.300 -0.358 0.000 1.027 99 V CB -2.001 29.773 31.823 -0.081 0.000 0.646 99 V HN 0.319 nan 8.190 nan 0.000 0.447 104 T N -1.422 112.801 114.554 -0.552 0.000 3.037 104 T HA 0.274 4.624 4.350 -0.000 0.000 0.252 104 T C 1.519 175.909 174.700 -0.516 0.000 1.073 104 T CA 0.392 62.127 62.100 -0.609 0.000 1.091 104 T CB 0.165 68.445 68.868 -0.980 0.000 0.935 104 T HN 0.032 nan 8.240 nan 0.000 0.488 105 M N 0.280 119.577 119.600 -0.505 0.000 2.379 105 M HA 0.355 4.834 4.480 -0.000 0.000 0.265 105 M C 1.116 177.278 176.300 -0.230 0.000 1.095 105 M CA 0.333 55.419 55.300 -0.357 0.000 1.075 105 M CB 0.515 32.881 32.600 -0.390 0.000 1.443 105 M HN 0.312 nan 8.290 nan 0.000 0.519 106 K N 1.568 121.839 120.400 -0.214 0.000 3.730 106 K HA -0.143 4.176 4.320 -0.000 0.000 0.276 106 K C -2.643 173.881 176.600 -0.126 0.000 0.904 106 K CA 0.714 56.913 56.287 -0.147 0.000 0.741 106 K CB -3.175 29.254 32.500 -0.118 0.000 1.542 106 K HN 0.414 nan 8.250 nan 0.000 0.446 107 P HA 0.118 nan 4.420 nan 0.000 0.268 107 P C 0.243 177.490 177.300 -0.089 0.000 1.205 107 P CA -0.121 62.907 63.100 -0.120 0.000 0.771 107 P CB 1.081 32.705 31.700 -0.126 0.000 0.858 108 K N 1.273 121.623 120.400 -0.082 0.000 2.296 108 K HA -0.007 4.313 4.320 -0.000 0.000 0.200 108 K C 0.977 177.548 176.600 -0.047 0.000 1.048 108 K CA 0.976 57.230 56.287 -0.055 0.000 0.966 108 K CB 0.242 32.716 32.500 -0.043 0.000 0.754 108 K HN 0.478 nan 8.250 nan 0.000 0.466 109 K N 0.072 120.429 120.400 -0.071 0.000 2.639 109 K HA 0.199 4.519 4.320 -0.000 0.000 0.279 109 K C -1.952 174.585 176.600 -0.104 0.000 0.976 109 K CA -0.453 55.800 56.287 -0.057 0.000 0.861 109 K CB 1.998 34.481 32.500 -0.028 0.000 1.436 109 K HN -0.240 nan 8.250 nan 0.000 0.400 110 V N 2.674 122.538 119.914 -0.082 0.000 2.540 110 V HA 0.516 4.636 4.120 -0.000 0.000 0.302 110 V C -0.869 175.161 176.094 -0.107 0.000 1.035 110 V CA -0.830 61.395 62.300 -0.125 0.000 0.873 110 V CB 1.775 33.535 31.823 -0.105 0.000 0.992 110 V HN 0.509 nan 8.190 nan 0.000 0.428 111 V N 3.771 123.580 119.914 -0.174 0.000 2.444 111 V HA 0.800 4.920 4.120 -0.000 0.000 0.294 111 V C 0.209 176.187 176.094 -0.193 0.000 1.022 111 V CA -0.484 61.753 62.300 -0.106 0.000 0.850 111 V CB 1.730 33.455 31.823 -0.164 0.000 0.992 111 V HN 0.997 nan 8.190 nan 0.000 0.426 112 A N 6.412 129.137 122.820 -0.157 0.000 2.304 112 A HA 0.899 5.219 4.320 -0.000 0.000 0.323 112 A C -0.707 176.866 177.584 -0.018 0.000 1.195 112 A CA -0.480 51.381 52.037 -0.292 0.000 0.826 112 A CB 0.638 19.157 19.000 -0.801 0.000 1.184 112 A HN 0.785 nan 8.150 nan 0.000 0.496 113 I N 2.735 123.298 120.570 -0.012 0.000 2.355 113 I HA 0.178 4.348 4.170 -0.000 0.000 0.288 113 I C -0.143 176.061 176.117 0.144 0.000 0.999 113 I CA -0.298 61.090 61.300 0.147 0.000 1.163 113 I CB 1.462 39.525 38.000 0.106 0.000 1.316 113 I HN 0.677 nan 8.210 nan 0.000 0.454 114 N N 4.226 123.054 118.700 0.213 0.000 2.475 114 N HA 0.054 4.793 4.740 -0.000 0.000 0.267 114 N C 1.107 176.759 175.510 0.236 0.000 1.169 114 N CA -0.087 53.074 53.050 0.186 0.000 0.947 114 N CB 1.147 39.730 38.487 0.160 0.000 1.061 114 N HN 0.679 nan 8.380 nan 0.000 0.466 115 T N -1.293 113.415 114.554 0.257 0.000 2.978 115 T HA -0.072 4.278 4.350 -0.000 0.000 0.262 115 T C 0.554 175.504 174.700 0.417 0.000 1.063 115 T CA 0.858 63.171 62.100 0.356 0.000 1.140 115 T CB -0.134 69.002 68.868 0.446 0.000 0.886 115 T HN 0.754 nan 8.240 nan 0.000 0.470 116 H N -0.737 118.405 119.070 0.120 0.000 2.887 116 H HA 0.204 4.760 4.556 -0.000 0.000 0.290 116 H C 0.075 175.433 175.328 0.050 0.000 1.429 116 H CA -1.146 54.952 56.048 0.084 0.000 1.137 116 H CB -0.149 29.628 29.762 0.025 0.000 1.824 116 H HN 0.113 nan 8.280 nan 0.000 0.520 117 F N 0.054 119.893 119.950 -0.185 0.000 2.710 117 F HA 0.297 4.824 4.527 -0.000 0.000 0.298 117 F C 0.560 176.261 175.800 -0.165 0.000 1.137 117 F CA -0.244 57.658 58.000 -0.163 0.000 1.444 117 F CB -0.579 38.370 39.000 -0.084 0.000 1.111 117 F HN 0.392 nan 8.300 nan 0.000 0.580 118 H N 0.859 119.329 119.070 -1.001 0.000 2.730 118 H HA 0.114 4.670 4.556 -0.000 0.000 0.376 118 H C 1.405 176.418 175.328 -0.524 0.000 1.299 118 H CA -0.238 55.347 56.048 -0.773 0.000 1.447 118 H CB 0.958 30.352 29.762 -0.614 0.000 1.493 118 H HN 0.132 nan 8.280 nan 0.000 0.619 119 L N 0.314 121.378 121.223 -0.265 0.000 2.042 119 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 119 L C 0.781 177.260 176.870 -0.653 0.000 1.076 119 L CA 0.983 55.609 54.840 -0.356 0.000 0.749 119 L CB -0.448 41.501 42.059 -0.185 0.000 0.893 119 L HN 0.734 nan 8.230 nan 0.000 0.432 120 D N 0.165 119.983 120.400 -0.970 0.000 2.498 120 D HA 0.216 4.855 4.640 -0.000 0.000 0.229 120 D C 0.815 176.922 176.300 -0.321 0.000 1.188 120 D CA 0.761 54.317 54.000 -0.740 0.000 1.028 120 D CB 0.659 41.044 40.800 -0.692 0.000 1.087 120 D HN 0.349 nan 8.370 nan 0.000 0.510 121 G N 1.653 110.311 108.800 -0.236 0.000 4.205 121 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.200 121 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.200 121 G C 0.883 175.751 174.900 -0.055 0.000 1.190 121 G CA 0.189 45.218 45.100 -0.117 0.000 0.861 121 G HN 0.541 nan 8.290 nan 0.000 0.326 122 T N -0.950 113.536 114.554 -0.114 0.000 3.003 122 T HA 0.394 4.744 4.350 -0.000 0.000 0.261 122 T C 2.208 176.865 174.700 -0.070 0.000 1.003 122 T CA 1.490 63.566 62.100 -0.041 0.000 0.917 122 T CB 0.747 69.605 68.868 -0.017 0.000 1.084 122 T HN 1.006 nan 8.240 nan 0.000 0.522 123 G N 1.365 110.079 108.800 -0.144 0.000 2.470 123 G HA2 0.126 4.086 3.960 -0.000 0.000 0.220 123 G HA3 0.126 4.086 3.960 -0.000 0.000 0.220 123 G C 1.404 176.198 174.900 -0.178 0.000 1.121 123 G CA 0.544 45.557 45.100 -0.145 0.000 0.766 123 G HN 0.634 nan 8.290 nan 0.000 0.553 124 G N 0.124 108.772 108.800 -0.253 0.000 2.939 124 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.210 124 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.210 124 G C 1.509 176.047 174.900 -0.602 0.000 1.160 124 G CA 0.230 44.963 45.100 -0.612 0.000 0.770 124 G HN 0.277 nan 8.290 nan 0.000 0.543 125 N N 1.099 119.706 118.700 -0.154 0.000 2.149 125 N HA -0.111 4.629 4.740 -0.000 0.000 0.188 125 N C 1.914 177.423 175.510 -0.002 0.000 1.019 125 N CA 1.188 54.266 53.050 0.047 0.000 0.857 125 N CB -0.191 38.342 38.487 0.076 0.000 0.997 125 N HN 0.578 nan 8.380 nan 0.000 0.426 126 E N 0.404 120.570 120.200 -0.057 0.000 2.038 126 E HA -0.134 4.216 4.350 -0.000 0.000 0.195 126 E C 1.735 178.308 176.600 -0.045 0.000 1.000 126 E CA 0.940 57.319 56.400 -0.037 0.000 0.803 126 E CB 0.072 29.749 29.700 -0.038 0.000 0.750 126 E HN 0.125 nan 8.360 nan 0.000 0.448 127 I N 0.455 120.956 120.570 -0.115 0.000 2.252 127 I HA -0.227 3.942 4.170 -0.000 0.000 0.245 127 I C 2.182 178.290 176.117 -0.014 0.000 1.102 127 I CA 1.171 62.411 61.300 -0.100 0.000 1.385 127 I CB -1.359 36.548 38.000 -0.155 0.000 1.064 127 I HN 0.230 nan 8.210 nan 0.000 0.414 128 Y N 1.830 122.128 120.300 -0.002 0.000 2.069 128 Y HA -0.275 4.274 4.550 -0.000 0.000 0.278 128 Y C 2.650 178.550 175.900 -0.000 0.000 1.175 128 Y CA 1.323 59.423 58.100 0.001 0.000 1.134 128 Y CB -1.199 37.265 38.460 0.007 0.000 0.965 128 Y HN 0.189 nan 8.280 nan 0.000 0.498 129 K N -0.060 120.438 120.400 0.164 0.000 2.057 129 K HA -0.226 4.093 4.320 -0.000 0.000 0.207 129 K C 2.138 178.769 176.600 0.052 0.000 1.049 129 K CA 1.679 58.016 56.287 0.083 0.000 0.931 129 K CB -0.248 32.282 32.500 0.050 0.000 0.714 129 K HN 0.070 nan 8.250 nan 0.000 0.440 130 K N 0.479 120.901 120.400 0.038 0.000 2.152 130 K HA -0.084 4.236 4.320 -0.000 0.000 0.206 130 K C 1.556 178.171 176.600 0.026 0.000 1.048 130 K CA 1.164 57.463 56.287 0.021 0.000 0.933 130 K CB 0.163 32.665 32.500 0.005 0.000 0.721 130 K HN -0.009 nan 8.250 nan 0.000 0.447 131 M N -0.602 119.026 119.600 0.047 0.000 2.561 131 M HA 0.223 4.703 4.480 -0.000 0.000 0.238 131 M C 0.997 177.321 176.300 0.040 0.000 1.131 131 M CA 0.870 56.197 55.300 0.045 0.000 1.046 131 M CB -0.252 32.389 32.600 0.069 0.000 1.532 131 M HN 0.413 nan 8.290 nan 0.000 0.497 132 G N 0.869 109.694 108.800 0.042 0.000 2.143 132 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.248 132 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.248 132 G C 0.385 175.307 174.900 0.037 0.000 0.991 132 G CA 0.316 45.437 45.100 0.033 0.000 0.689 132 G HN 0.779 nan 8.290 nan 0.000 0.522 133 A N -0.237 122.613 122.820 0.051 0.000 2.407 133 A HA 0.599 4.918 4.320 -0.000 0.000 0.248 133 A C 0.469 178.079 177.584 0.044 0.000 1.082 133 A CA 0.068 52.124 52.037 0.031 0.000 0.785 133 A CB 0.341 19.344 19.000 0.005 0.000 1.020 133 A HN 0.513 nan 8.150 nan 0.000 0.489 134 E N 1.432 121.670 120.200 0.064 0.000 2.089 134 E HA 0.324 4.674 4.350 -0.000 0.000 0.284 134 E C -0.234 176.443 176.600 0.129 0.000 1.023 134 E CA -0.242 56.223 56.400 0.109 0.000 0.819 134 E CB 0.755 30.611 29.700 0.259 0.000 1.076 134 E HN 0.682 nan 8.360 nan 0.000 0.396 135 T N 0.303 114.862 114.554 0.009 0.000 2.799 135 T HA 0.460 4.810 4.350 -0.000 0.000 0.286 135 T C -0.668 173.987 174.700 -0.075 0.000 0.973 135 T CA -0.741 61.385 62.100 0.043 0.000 1.035 135 T CB 0.601 69.510 68.868 0.068 0.000 0.932 135 T HN 0.356 nan 8.240 nan 0.000 0.469 136 W N 1.783 123.170 121.300 0.144 0.000 2.819 136 W HA 0.636 5.296 4.660 -0.000 0.000 0.337 136 W C 0.071 176.720 176.519 0.218 0.000 1.077 136 W CA -0.371 57.116 57.345 0.236 0.000 1.226 136 W CB 2.373 32.083 29.460 0.417 0.000 1.419 136 W HN 1.101 nan 8.180 nan 0.000 0.502 137 S N 0.214 116.140 115.700 0.377 0.000 2.656 137 S HA 0.687 5.157 4.470 -0.000 0.000 0.273 137 S C -0.282 174.067 174.600 -0.419 0.000 1.168 137 S CA -0.886 57.411 58.200 0.161 0.000 0.817 137 S CB 0.842 64.076 63.200 0.058 0.000 1.146 137 S HN 0.652 nan 8.310 nan 0.000 0.475 138 S N 0.322 115.561 115.700 -0.769 0.000 2.589 138 S HA 0.196 4.666 4.470 -0.000 0.000 0.265 138 S C 0.846 175.128 174.600 -0.530 0.000 1.342 138 S CA 0.435 57.942 58.200 -1.155 0.000 1.005 138 S CB 0.119 62.901 63.200 -0.698 0.000 0.909 138 S HN 0.866 nan 8.310 nan 0.000 0.555 139 D N 1.064 121.203 120.400 -0.435 0.000 2.123 139 D HA -0.192 4.448 4.640 -0.000 0.000 0.196 139 D C 1.704 177.880 176.300 -0.207 0.000 0.992 139 D CA 1.052 54.906 54.000 -0.243 0.000 0.833 139 D CB -0.594 40.102 40.800 -0.173 0.000 0.954 139 D HN 0.422 nan 8.370 nan 0.000 0.455 140 L N 0.698 121.781 121.223 -0.233 0.000 2.056 140 L HA -0.078 4.261 4.340 -0.000 0.000 0.207 140 L C 2.233 178.997 176.870 -0.176 0.000 1.078 140 L CA 1.860 56.577 54.840 -0.205 0.000 0.749 140 L CB -1.062 40.854 42.059 -0.237 0.000 0.901 140 L HN 0.025 nan 8.230 nan 0.000 0.433 141 T N -0.256 114.213 114.554 -0.141 0.000 2.684 141 T HA -0.282 4.068 4.350 -0.000 0.000 0.267 141 T C 1.869 176.541 174.700 -0.047 0.000 1.036 141 T CA 1.960 64.037 62.100 -0.039 0.000 1.148 141 T CB -0.244 68.635 68.868 0.017 0.000 0.863 141 T HN 0.381 nan 8.240 nan 0.000 0.436 142 K N 0.788 121.137 120.400 -0.085 0.000 2.026 142 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 142 K C 2.489 179.035 176.600 -0.089 0.000 1.048 142 K CA 1.462 57.706 56.287 -0.072 0.000 0.929 142 K CB -0.191 32.256 32.500 -0.088 0.000 0.713 142 K HN 0.372 nan 8.250 nan 0.000 0.439 143 Q N 0.681 120.408 119.800 -0.122 0.000 2.061 143 Q HA -0.189 4.151 4.340 -0.000 0.000 0.204 143 Q C 2.173 178.066 176.000 -0.178 0.000 0.984 143 Q CA 1.834 57.557 55.803 -0.133 0.000 0.846 143 Q CB -0.122 28.534 28.738 -0.137 0.000 0.902 143 Q HN 0.434 nan 8.270 nan 0.000 0.421 144 L N 0.118 121.176 121.223 -0.274 0.000 2.093 144 L HA -0.144 4.195 4.340 -0.000 0.000 0.208 144 L C 2.727 179.368 176.870 -0.382 0.000 1.085 144 L CA 1.016 55.551 54.840 -0.508 0.000 0.755 144 L CB -0.402 41.042 42.059 -1.024 0.000 0.904 144 L HN 0.149 nan 8.230 nan 0.000 0.435 145 R N 0.830 121.259 120.500 -0.119 0.000 2.096 145 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 145 R C 2.121 178.412 176.300 -0.014 0.000 1.127 145 R CA 1.565 57.701 56.100 0.060 0.000 0.968 145 R CB -0.562 29.788 30.300 0.084 0.000 0.861 145 R HN 0.264 nan 8.270 nan 0.000 0.440 146 L N -0.155 121.037 121.223 -0.051 0.000 2.056 146 L HA -0.110 4.229 4.340 -0.000 0.000 0.207 146 L C 2.274 179.113 176.870 -0.052 0.000 1.078 146 L CA 1.652 56.467 54.840 -0.043 0.000 0.749 146 L CB -0.490 41.542 42.059 -0.044 0.000 0.901 146 L HN 0.287 nan 8.230 nan 0.000 0.433 147 E N -0.042 120.108 120.200 -0.084 0.000 2.085 147 E HA -0.290 4.059 4.350 -0.000 0.000 0.194 147 E C 2.051 178.620 176.600 -0.053 0.000 0.994 147 E CA 1.472 57.825 56.400 -0.078 0.000 0.801 147 E CB 0.002 29.628 29.700 -0.122 0.000 0.743 147 E HN 0.341 nan 8.360 nan 0.000 0.453 148 E N 1.200 121.371 120.200 -0.049 0.000 2.072 148 E HA -0.100 4.250 4.350 -0.000 0.000 0.191 148 E C 0.036 176.602 176.600 -0.056 0.000 0.985 148 E CA 0.475 56.884 56.400 0.015 0.000 0.801 148 E CB -0.005 29.798 29.700 0.172 0.000 0.750 148 E HN 0.025 nan 8.360 nan 0.000 0.452 149 N N 0.612 119.239 118.700 -0.121 0.000 2.418 149 N HA 0.037 4.777 4.740 -0.000 0.000 0.277 149 N C -0.047 175.426 175.510 -0.060 0.000 1.317 149 N CA 0.899 53.781 53.050 -0.280 0.000 0.922 149 N CB 0.225 38.612 38.487 -0.168 0.000 1.194 149 N HN 0.316 nan 8.380 nan 0.000 0.485 150 F N 1.885 121.796 119.950 -0.065 0.000 2.462 150 F HA -0.288 4.239 4.527 -0.000 0.000 0.725 150 F C -0.839 174.892 175.800 -0.116 0.000 0.487 150 F CA 0.310 58.219 58.000 -0.153 0.000 1.003 150 F CB -1.111 37.695 39.000 -0.324 0.000 1.807 150 F HN 0.409 nan 8.300 nan 0.000 0.273 151 Y N 2.155 122.481 120.300 0.043 0.000 2.465 151 Y HA 0.419 4.969 4.550 -0.000 0.000 0.331 151 Y C 1.330 177.150 175.900 -0.134 0.000 1.102 151 Y CA 0.592 58.645 58.100 -0.078 0.000 1.358 151 Y CB 0.930 39.462 38.460 0.119 0.000 1.213 151 Y HN 0.331 nan 8.280 nan 0.000 0.525 152 K N 2.273 122.665 120.400 -0.013 0.000 2.276 152 K HA -0.000 4.320 4.320 -0.000 0.000 0.198 152 K C 0.630 177.241 176.600 0.019 0.000 1.052 152 K CA 0.509 56.782 56.287 -0.022 0.000 0.984 152 K CB 0.018 32.468 32.500 -0.083 0.000 0.836 152 K HN 0.604 nan 8.250 nan 0.000 0.490 153 N N 1.760 120.490 118.700 0.050 0.000 2.406 153 N HA 0.116 4.856 4.740 -0.000 0.000 0.265 153 N C 1.021 176.519 175.510 -0.021 0.000 1.203 153 N CA 0.883 53.944 53.050 0.019 0.000 0.945 153 N CB 1.135 39.640 38.487 0.030 0.000 1.165 153 N HN 0.490 nan 8.380 nan 0.000 0.485 154 E N 2.647 122.833 120.200 -0.023 0.000 2.150 154 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 154 E C 1.620 178.177 176.600 -0.070 0.000 0.985 154 E CA 1.831 58.209 56.400 -0.037 0.000 0.814 154 E CB -1.411 28.277 29.700 -0.020 0.000 0.752 154 E HN 0.824 nan 8.360 nan 0.000 0.466 155 D N 0.370 120.731 120.400 -0.065 0.000 2.097 155 D HA 0.020 4.660 4.640 -0.000 0.000 0.197 155 D C 2.088 178.318 176.300 -0.117 0.000 0.984 155 D CA 1.538 55.495 54.000 -0.071 0.000 0.826 155 D CB -0.520 40.252 40.800 -0.047 0.000 0.973 155 D HN 0.319 nan 8.370 nan 0.000 0.460 156 L N 0.339 121.470 121.223 -0.154 0.000 2.012 156 L HA -0.076 4.264 4.340 -0.000 0.000 0.210 156 L C 2.396 178.997 176.870 -0.449 0.000 1.073 156 L CA 2.639 57.326 54.840 -0.254 0.000 0.748 156 L CB -0.626 41.289 42.059 -0.240 0.000 0.891 156 L HN 0.305 nan 8.230 nan 0.000 0.431 157 K N -0.761 119.312 120.400 -0.544 0.000 2.044 157 K HA -0.281 4.039 4.320 -0.000 0.000 0.210 157 K C 2.275 178.724 176.600 -0.251 0.000 1.049 157 K CA 2.283 58.258 56.287 -0.521 0.000 0.927 157 K CB -0.126 32.255 32.500 -0.200 0.000 0.713 157 K HN 0.386 nan 8.250 nan 0.000 0.443 158 R N 1.390 121.789 120.500 -0.169 0.000 2.105 158 R HA -0.094 4.246 4.340 -0.000 0.000 0.239 158 R C 2.191 178.416 176.300 -0.125 0.000 1.135 158 R CA 1.849 57.879 56.100 -0.117 0.000 0.967 158 R CB -1.089 29.162 30.300 -0.082 0.000 0.861 158 R HN 0.369 nan 8.270 nan 0.000 0.442 159 R N -0.076 120.343 120.500 -0.135 0.000 2.115 159 R HA -0.003 4.337 4.340 -0.000 0.000 0.230 159 R C 2.512 178.755 176.300 -0.095 0.000 1.111 159 R CA 1.589 57.628 56.100 -0.100 0.000 0.976 159 R CB -0.532 29.717 30.300 -0.085 0.000 0.870 159 R HN 0.703 nan 8.270 nan 0.000 0.445 160 I N -1.510 118.982 120.570 -0.130 0.000 2.333 160 I HA -0.145 4.025 4.170 -0.000 0.000 0.246 160 I C 1.826 177.841 176.117 -0.169 0.000 1.106 160 I CA 1.380 62.640 61.300 -0.067 0.000 1.411 160 I CB -0.287 37.729 38.000 0.028 0.000 1.082 160 I HN -0.046 nan 8.210 nan 0.000 0.420 161 L N 0.596 121.658 121.223 -0.267 0.000 2.131 161 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 161 L C 2.796 179.424 176.870 -0.402 0.000 1.092 161 L CA 1.526 56.046 54.840 -0.533 0.000 0.759 161 L CB -0.762 41.124 42.059 -0.289 0.000 0.903 161 L HN 0.432 nan 8.230 nan 0.000 0.435 162 S N -0.284 115.302 115.700 -0.189 0.000 2.453 162 S HA -0.126 4.344 4.470 -0.000 0.000 0.231 162 S C 2.110 176.682 174.600 -0.047 0.000 1.005 162 S CA 1.237 59.379 58.200 -0.096 0.000 0.949 162 S CB -0.132 63.029 63.200 -0.065 0.000 0.774 162 S HN 0.585 nan 8.310 nan 0.000 0.510 163 S N -0.174 115.504 115.700 -0.038 0.000 2.562 163 S HA 0.097 4.567 4.470 -0.000 0.000 0.221 163 S C 0.376 175.058 174.600 0.137 0.000 0.975 163 S CA -0.357 57.870 58.200 0.045 0.000 0.918 163 S CB -0.775 62.462 63.200 0.062 0.000 0.772 163 S HN 0.703 nan 8.310 nan 0.000 0.531 164 H N 3.715 122.802 119.070 0.028 0.000 3.001 164 H HA 0.182 4.738 4.556 -0.000 0.000 0.334 164 H C -1.975 173.364 175.328 0.018 0.000 1.034 164 H CA -1.435 54.632 56.048 0.031 0.000 1.420 164 H CB 0.386 30.169 29.762 0.034 0.000 1.405 164 H HN 0.409 nan 8.280 nan 0.000 0.593 165 P HA 0.036 nan 4.420 nan 0.000 0.276 165 P C -0.563 176.766 177.300 0.049 0.000 1.252 165 P CA -0.435 62.695 63.100 0.050 0.000 0.802 165 P CB 1.186 32.893 31.700 0.012 0.000 1.035 166 V N -2.745 117.186 119.914 0.029 0.000 2.732 166 V HA 0.619 4.738 4.120 -0.000 0.000 0.310 166 V C -2.462 173.644 176.094 0.020 0.000 1.053 166 V CA -2.866 59.449 62.300 0.026 0.000 0.957 166 V CB 1.089 32.924 31.823 0.020 0.000 1.018 166 V HN 0.421 nan 8.190 nan 0.000 0.452 167 P HA 0.332 nan 4.420 nan 0.000 0.275 167 P C -0.142 177.160 177.300 0.003 0.000 1.266 167 P CA -0.097 63.007 63.100 0.006 0.000 0.793 167 P CB 0.505 32.196 31.700 -0.015 0.000 1.074 168 A N 0.918 123.739 122.820 0.002 0.000 2.466 168 A HA 0.040 4.359 4.320 -0.000 0.000 0.238 168 A C 1.158 178.688 177.584 -0.090 0.000 1.074 168 A CA 0.138 52.163 52.037 -0.020 0.000 0.774 168 A CB -0.524 18.477 19.000 0.001 0.000 1.015 168 A HN 0.506 nan 8.150 nan 0.000 0.498 169 D N 0.191 120.508 120.400 -0.138 0.000 2.194 169 D HA -0.023 4.617 4.640 -0.000 0.000 0.204 169 D C -0.042 176.075 176.300 -0.304 0.000 0.964 169 D CA 1.135 55.025 54.000 -0.185 0.000 0.846 169 D CB 0.053 40.751 40.800 -0.170 0.000 0.962 169 D HN 0.548 nan 8.370 nan 0.000 0.490 170 N N 0.137 118.529 118.700 -0.513 0.000 2.314 170 N HA 0.370 5.110 4.740 -0.000 0.000 0.304 170 N C -0.950 174.251 175.510 -0.516 0.000 1.073 170 N CA -0.365 52.173 53.050 -0.855 0.000 0.822 170 N CB 3.252 40.467 38.487 -2.120 0.000 1.280 170 N HN -0.229 nan 8.380 nan 0.000 0.489 171 V N 2.104 121.867 119.914 -0.251 0.000 2.925 171 V HA 0.578 4.698 4.120 -0.000 0.000 0.311 171 V C -1.128 175.113 176.094 0.245 0.000 1.104 171 V CA -0.790 61.501 62.300 -0.014 0.000 0.954 171 V CB 1.830 33.583 31.823 -0.118 0.000 1.022 171 V HN 0.620 nan 8.190 nan 0.000 0.427 172 F N 0.335 120.417 119.950 0.220 0.000 2.561 172 F HA 0.741 5.268 4.527 -0.000 0.000 0.321 172 F C -0.312 175.522 175.800 0.057 0.000 1.065 172 F CA -1.329 56.758 58.000 0.145 0.000 0.934 172 F CB 0.841 39.911 39.000 0.117 0.000 1.215 172 F HN 0.334 nan 8.300 nan 0.000 0.471 173 D N 2.883 123.409 120.400 0.209 0.000 2.382 173 D HA 0.056 4.695 4.640 -0.000 0.000 0.259 173 D C 1.178 177.579 176.300 0.167 0.000 1.224 173 D CA 0.160 54.212 54.000 0.088 0.000 0.894 173 D CB 1.312 42.158 40.800 0.078 0.000 1.127 173 D HN 0.741 nan 8.370 nan 0.000 0.487 174 L N 4.672 125.876 121.223 -0.032 0.000 1.991 174 L HA -0.296 4.044 4.340 -0.000 0.000 0.221 174 L C 1.795 178.733 176.870 0.113 0.000 1.079 174 L CA 1.992 56.800 54.840 -0.053 0.000 0.778 174 L CB -0.170 41.668 42.059 -0.368 0.000 0.893 174 L HN 0.312 nan 8.230 nan 0.000 0.437 175 K N -1.180 119.259 120.400 0.065 0.000 2.148 175 K HA -0.194 4.126 4.320 -0.000 0.000 0.204 175 K C 2.144 178.851 176.600 0.179 0.000 1.050 175 K CA 1.463 57.859 56.287 0.183 0.000 0.942 175 K CB -0.137 32.447 32.500 0.141 0.000 0.724 175 K HN 0.522 nan 8.250 nan 0.000 0.446 176 Q N 0.256 120.141 119.800 0.141 0.000 2.311 176 Q HA -0.012 4.328 4.340 -0.000 0.000 0.203 176 Q C 0.644 176.689 176.000 0.076 0.000 0.954 176 Q CA 0.814 56.674 55.803 0.096 0.000 0.885 176 Q CB 0.208 28.985 28.738 0.065 0.000 0.963 176 Q HN 0.309 nan 8.270 nan 0.000 0.471 177 G N 1.091 109.980 108.800 0.149 0.000 2.601 177 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.252 177 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.252 177 G C -0.768 173.876 174.900 -0.426 0.000 1.294 177 G CA 0.100 45.149 45.100 -0.086 0.000 0.912 177 G HN 0.428 nan 8.290 nan 0.000 0.574 178 K N -1.600 118.395 120.400 -0.675 0.000 2.543 178 K HA 0.593 4.913 4.320 -0.000 0.000 0.255 178 K C -1.259 175.008 176.600 -0.554 0.000 0.934 178 K CA -0.838 55.023 56.287 -0.710 0.000 0.810 178 K CB 2.169 33.997 32.500 -1.120 0.000 1.315 178 K HN 0.741 nan 8.250 nan 0.000 0.433 179 V N 4.918 124.539 119.914 -0.490 0.000 2.384 179 V HA 0.461 4.580 4.120 -0.000 0.000 0.287 179 V C -0.695 175.089 176.094 -0.517 0.000 1.020 179 V CA -0.674 61.406 62.300 -0.367 0.000 0.850 179 V CB 0.757 32.450 31.823 -0.215 0.000 0.987 179 V HN 0.597 nan 8.190 nan 0.000 0.436 180 F N 2.385 122.049 119.950 -0.476 0.000 2.384 180 F HA 0.521 5.048 4.527 -0.000 0.000 0.338 180 F C 0.857 176.259 175.800 -0.664 0.000 1.103 180 F CA 0.157 57.745 58.000 -0.687 0.000 1.157 180 F CB 1.675 40.141 39.000 -0.891 0.000 1.167 180 F HN 0.436 nan 8.300 nan 0.000 0.529 181 S N 3.280 118.663 115.700 -0.528 0.000 2.596 181 S HA 0.577 5.047 4.470 -0.000 0.000 0.318 181 S C -1.191 173.119 174.600 -0.483 0.000 1.097 181 S CA -0.527 57.441 58.200 -0.387 0.000 1.080 181 S CB -0.010 63.069 63.200 -0.202 0.000 0.991 181 S HN 0.373 nan 8.310 nan 0.000 0.471 182 F N 3.200 123.158 119.950 0.013 0.000 2.307 182 F HA 0.378 4.905 4.527 -0.000 0.000 0.369 182 F C 1.124 176.925 175.800 0.002 0.000 1.076 182 F CA -0.724 57.280 58.000 0.006 0.000 1.149 182 F CB 0.628 39.621 39.000 -0.011 0.000 1.410 182 F HN 0.626 nan 8.300 nan 0.000 0.481 183 S N 2.753 118.527 115.700 0.123 0.000 3.631 183 S HA -0.341 4.129 4.470 -0.000 0.000 0.366 183 S C 1.066 175.696 174.600 0.050 0.000 0.993 183 S CA 1.067 59.311 58.200 0.072 0.000 1.167 183 S CB -1.590 61.656 63.200 0.077 0.000 0.909 183 S HN 1.115 nan 8.310 nan 0.000 0.478 184 N N -2.013 116.700 118.700 0.023 0.000 2.967 184 N HA -0.267 4.473 4.740 -0.000 0.000 0.212 184 N C -0.613 174.909 175.510 0.019 0.000 0.884 184 N CA 1.355 54.410 53.050 0.008 0.000 1.030 184 N CB -1.338 37.155 38.487 0.009 0.000 1.018 184 N HN 0.725 nan 8.380 nan 0.000 0.596 185 E N 1.429 121.664 120.200 0.057 0.000 2.194 185 E HA 0.353 4.703 4.350 -0.000 0.000 0.284 185 E C -0.172 176.470 176.600 0.069 0.000 1.035 185 E CA -0.344 56.105 56.400 0.082 0.000 0.836 185 E CB 1.035 30.819 29.700 0.139 0.000 1.070 185 E HN 0.204 nan 8.360 nan 0.000 0.401 186 L N 3.426 124.662 121.223 0.021 0.000 2.325 186 L HA 0.461 4.801 4.340 -0.000 0.000 0.279 186 L C -0.431 176.401 176.870 -0.064 0.000 1.054 186 L CA -0.867 53.949 54.840 -0.039 0.000 0.804 186 L CB 1.465 43.499 42.059 -0.043 0.000 1.200 186 L HN 0.258 nan 8.230 nan 0.000 0.436 187 V N 2.374 122.220 119.914 -0.114 0.000 2.482 187 V HA 0.274 4.394 4.120 -0.000 0.000 0.295 187 V C -0.545 175.447 176.094 -0.171 0.000 1.026 187 V CA -0.705 61.421 62.300 -0.291 0.000 0.856 187 V CB 1.853 33.500 31.823 -0.293 0.000 1.001 187 V HN 0.724 nan 8.190 nan 0.000 0.424 188 E N 3.318 123.404 120.200 -0.190 0.000 2.156 188 E HA 0.595 4.945 4.350 -0.000 0.000 0.279 188 E C -1.065 175.485 176.600 -0.083 0.000 0.965 188 E CA -0.553 55.804 56.400 -0.071 0.000 0.789 188 E CB 2.428 32.182 29.700 0.090 0.000 1.098 188 E HN 0.466 nan 8.360 nan 0.000 0.397 189 V N 2.515 122.356 119.914 -0.122 0.000 2.398 189 V HA 0.459 4.579 4.120 -0.000 0.000 0.286 189 V C -0.189 175.863 176.094 -0.071 0.000 1.026 189 V CA -0.481 61.751 62.300 -0.113 0.000 0.868 189 V CB 1.512 33.191 31.823 -0.241 0.000 0.982 189 V HN 0.589 nan 8.190 nan 0.000 0.443 190 S N 4.225 119.986 115.700 0.101 0.000 2.548 190 S HA 0.673 5.143 4.470 -0.000 0.000 0.276 190 S C -1.421 173.362 174.600 0.305 0.000 1.129 190 S CA -0.458 57.865 58.200 0.205 0.000 0.931 190 S CB 1.305 64.693 63.200 0.314 0.000 1.068 190 S HN 0.571 nan 8.310 nan 0.000 0.480 191 F N 7.271 127.313 119.950 0.152 0.000 2.361 191 F HA 0.593 5.120 4.527 -0.000 0.000 0.364 191 F C -1.656 174.202 175.800 0.097 0.000 1.120 191 F CA -2.157 55.923 58.000 0.133 0.000 1.102 191 F CB 1.721 40.803 39.000 0.138 0.000 1.183 191 F HN 0.473 nan 8.300 nan 0.000 0.476 192 P HA 0.299 nan 4.420 nan 0.000 0.255 192 P C 0.076 177.006 177.300 -0.617 0.000 1.248 192 P CA 0.570 63.466 63.100 -0.339 0.000 0.807 192 P CB 0.272 31.892 31.700 -0.134 0.000 1.150 193 G N 0.967 108.911 108.800 -1.427 0.000 2.459 193 G HA2 -0.021 3.938 3.960 -0.000 0.000 0.685 193 G HA3 -0.021 3.938 3.960 -0.000 0.000 0.685 193 G C -3.435 171.059 174.900 -0.675 0.000 1.303 193 G CA -0.966 43.462 45.100 -1.120 0.000 0.907 193 G HN -0.089 nan 8.290 nan 0.000 0.632 194 P HA 0.568 nan 4.420 nan 0.000 0.275 194 P C 0.454 177.628 177.300 -0.209 0.000 1.228 194 P CA 0.944 64.039 63.100 -0.009 0.000 0.786 194 P CB 1.800 33.557 31.700 0.095 0.000 0.927 195 A N 1.974 124.569 122.820 -0.376 0.000 1.497 195 A HA 0.084 4.404 4.320 -0.000 0.000 0.153 195 A C 1.802 178.715 177.584 -1.119 0.000 1.527 195 A CA 0.581 52.061 52.037 -0.929 0.000 2.655 195 A CB -1.046 17.108 19.000 -1.409 0.000 2.828 195 A HN 0.516 nan 8.150 nan 0.000 1.298 196 H N 1.569 119.759 119.070 -1.467 0.000 2.387 196 H HA 0.087 4.643 4.556 -0.000 0.000 0.299 196 H C 0.791 175.983 175.328 -0.227 0.000 1.099 196 H CA 2.228 57.846 56.048 -0.717 0.000 1.315 196 H CB 0.008 29.532 29.762 -0.396 0.000 1.380 196 H HN 0.657 nan 8.280 nan 0.000 0.513 197 S N -2.509 113.015 115.700 -0.293 0.000 2.638 197 S HA 0.341 4.811 4.470 -0.000 0.000 0.274 197 S C -2.397 172.211 174.600 0.013 0.000 1.157 197 S CA -1.096 57.033 58.200 -0.117 0.000 0.826 197 S CB 2.148 65.309 63.200 -0.065 0.000 1.139 197 S HN -0.054 nan 8.310 nan 0.000 0.474 198 P HA 0.057 nan 4.420 nan 0.000 0.226 198 P C 0.295 177.676 177.300 0.134 0.000 1.153 198 P CA 1.054 64.213 63.100 0.099 0.000 0.777 198 P CB -0.132 31.586 31.700 0.030 0.000 0.794 199 D N -2.004 118.472 120.400 0.127 0.000 2.469 199 D HA -0.024 4.615 4.640 -0.000 0.000 0.215 199 D C -0.160 176.267 176.300 0.212 0.000 1.154 199 D CA -0.343 53.687 54.000 0.051 0.000 0.832 199 D CB -1.304 39.519 40.800 0.038 0.000 1.008 199 D HN 0.246 nan 8.370 nan 0.000 0.506 200 N N 1.152 120.015 118.700 0.271 0.000 2.447 200 N HA 0.154 4.894 4.740 -0.000 0.000 0.263 200 N C 0.327 176.037 175.510 0.334 0.000 1.226 200 N CA -0.422 52.755 53.050 0.212 0.000 0.906 200 N CB 1.522 40.009 38.487 -0.001 0.000 1.060 200 N HN 0.012 nan 8.380 nan 0.000 0.468 201 V N -0.368 119.733 119.914 0.311 0.000 2.919 201 V HA 0.737 4.857 4.120 -0.000 0.000 0.316 201 V C 0.357 176.602 176.094 0.251 0.000 1.077 201 V CA -1.034 61.468 62.300 0.337 0.000 0.977 201 V CB 1.313 33.386 31.823 0.416 0.000 1.039 201 V HN 0.584 nan 8.190 nan 0.000 0.441 202 V N 0.369 120.406 119.914 0.204 0.000 2.919 202 V HA 0.926 5.046 4.120 -0.000 0.000 0.316 202 V C -0.422 175.736 176.094 0.107 0.000 1.077 202 V CA -0.727 61.663 62.300 0.150 0.000 0.977 202 V CB 1.718 33.567 31.823 0.043 0.000 1.039 202 V HN 0.879 nan 8.190 nan 0.000 0.441 203 V N 3.321 123.309 119.914 0.124 0.000 2.531 203 V HA 0.470 4.589 4.120 -0.000 0.000 0.301 203 V C -1.134 174.960 176.094 0.001 0.000 1.034 203 V CA -0.428 61.883 62.300 0.019 0.000 0.865 203 V CB 1.360 33.201 31.823 0.029 0.000 0.995 203 V HN 0.935 nan 8.190 nan 0.000 0.424 204 Y N 4.819 124.920 120.300 -0.332 0.000 2.393 204 Y HA 0.700 5.250 4.550 -0.000 0.000 0.341 204 Y C -1.044 174.682 175.900 -0.291 0.000 0.988 204 Y CA -1.881 56.048 58.100 -0.285 0.000 1.078 204 Y CB 1.799 39.970 38.460 -0.481 0.000 1.203 204 Y HN 0.550 nan 8.280 nan 0.000 0.453 205 F N 8.149 127.715 119.950 -0.640 0.000 2.359 205 F HA 0.364 4.890 4.527 -0.000 0.000 0.370 205 F C -1.674 173.657 175.800 -0.781 0.000 1.077 205 F CA -1.970 55.734 58.000 -0.493 0.000 1.136 205 F CB 1.178 40.016 39.000 -0.270 0.000 1.387 205 F HN 0.439 nan 8.300 nan 0.000 0.468 206 P HA -0.205 nan 4.420 nan 0.000 0.218 206 P C 1.646 178.869 177.300 -0.130 0.000 1.149 206 P CA 1.319 64.188 63.100 -0.384 0.000 0.817 206 P CB 0.336 32.022 31.700 -0.023 0.000 0.785 207 K N 0.103 120.462 120.400 -0.068 0.000 2.026 207 K HA -0.101 4.219 4.320 -0.000 0.000 0.208 207 K C 0.977 177.564 176.600 -0.022 0.000 1.048 207 K CA 1.232 57.510 56.287 -0.015 0.000 0.929 207 K CB -0.016 32.489 32.500 0.009 0.000 0.713 207 K HN 0.089 nan 8.250 nan 0.000 0.439 216 L N 1.614 122.846 121.223 0.015 0.000 2.313 216 L HA 0.528 4.868 4.340 -0.000 0.000 0.283 216 L C -1.141 175.883 176.870 0.257 0.000 1.013 216 L CA -0.767 54.125 54.840 0.087 0.000 0.816 216 L CB 1.519 43.536 42.059 -0.070 0.000 1.236 216 L HN 0.224 nan 8.230 nan 0.000 0.419 217 L N 4.219 125.596 121.223 0.257 0.000 2.319 217 L HA 0.506 4.846 4.340 -0.000 0.000 0.281 217 L C -1.151 175.826 176.870 0.178 0.000 1.005 217 L CA -0.162 54.819 54.840 0.235 0.000 0.828 217 L CB 1.095 43.211 42.059 0.095 0.000 1.227 217 L HN 0.435 nan 8.230 nan 0.000 0.415 218 F N 4.577 124.588 119.950 0.102 0.000 2.368 218 F HA 0.490 5.017 4.527 -0.000 0.000 0.362 218 F C 1.139 176.973 175.800 0.055 0.000 1.137 218 F CA 0.083 58.130 58.000 0.078 0.000 1.161 218 F CB 1.186 40.253 39.000 0.112 0.000 1.265 218 F HN 0.621 nan 8.300 nan 0.000 0.530 219 G N 3.515 112.149 108.800 -0.276 0.000 2.744 219 G HA2 0.340 4.300 3.960 -0.000 0.000 0.211 219 G HA3 0.340 4.300 3.960 -0.000 0.000 0.211 219 G C 0.850 175.609 174.900 -0.234 0.000 1.146 219 G CA 0.331 45.339 45.100 -0.152 0.000 0.787 219 G HN 1.194 nan 8.290 nan 0.000 0.534 223 I N 3.665 124.347 120.570 0.187 0.000 2.297 223 I HA 0.491 4.660 4.170 -0.000 0.000 0.291 223 I C -0.488 175.714 176.117 0.142 0.000 1.033 223 I CA 0.159 61.548 61.300 0.150 0.000 1.253 223 I CB 0.977 39.004 38.000 0.044 0.000 1.396 223 I HN 0.239 nan 8.210 nan 0.000 0.476 224 K N 8.122 128.590 120.400 0.112 0.000 2.756 224 K HA 0.379 4.699 4.320 -0.000 0.000 0.218 224 K C -2.663 173.920 176.600 -0.029 0.000 1.057 224 K CA -1.338 54.971 56.287 0.037 0.000 1.056 224 K CB 2.533 35.024 32.500 -0.015 0.000 1.235 224 K HN 0.253 nan 8.250 nan 0.000 0.547 230 E N 1.100 121.257 120.200 -0.072 0.000 2.372 230 E HA 0.383 4.733 4.350 -0.000 0.000 0.279 230 E C 0.153 176.699 176.600 -0.090 0.000 0.946 230 E CA -0.568 55.783 56.400 -0.083 0.000 0.769 230 E CB 1.475 31.142 29.700 -0.055 0.000 1.230 230 E HN -0.119 nan 8.360 nan 0.000 0.442 231 L N 1.906 123.052 121.223 -0.128 0.000 2.291 231 L HA 0.143 4.483 4.340 -0.000 0.000 0.214 231 L C 1.354 178.283 176.870 0.099 0.000 1.120 231 L CA 1.204 55.961 54.840 -0.139 0.000 0.799 231 L CB -1.041 40.845 42.059 -0.289 0.000 0.925 231 L HN 1.013 nan 8.230 nan 0.000 0.446 232 G N -0.497 108.349 108.800 0.076 0.000 2.528 232 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.262 232 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.262 232 G C -0.383 174.656 174.900 0.232 0.000 1.200 232 G CA 0.153 45.337 45.100 0.140 0.000 0.951 232 G HN 0.151 nan 8.290 nan 0.000 0.566 233 Y N 1.617 122.032 120.300 0.192 0.000 2.569 233 Y HA 0.491 5.041 4.550 -0.000 0.000 0.332 233 Y C 1.569 177.600 175.900 0.219 0.000 1.120 233 Y CA 0.315 58.522 58.100 0.178 0.000 1.416 233 Y CB 0.221 38.781 38.460 0.167 0.000 1.210 233 Y HN 0.451 nan 8.280 nan 0.000 0.528 234 L N 5.727 126.693 121.223 -0.428 0.000 2.640 234 L HA 0.180 4.520 4.340 -0.000 0.000 0.230 234 L C 2.151 178.719 176.870 -0.504 0.000 1.123 234 L CA 0.507 55.169 54.840 -0.296 0.000 0.900 234 L CB -0.217 41.785 42.059 -0.095 0.000 1.146 234 L HN 0.954 nan 8.230 nan 0.000 0.484 235 G N 0.267 108.341 108.800 -1.210 0.000 2.469 235 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.220 235 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.220 235 G C 0.975 175.777 174.900 -0.163 0.000 1.136 235 G CA 0.948 45.679 45.100 -0.616 0.000 0.759 235 G HN 0.327 nan 8.290 nan 0.000 0.562 236 D N 0.293 120.637 120.400 -0.092 0.000 2.395 236 D HA 0.369 5.009 4.640 -0.000 0.000 0.213 236 D C 1.060 177.358 176.300 -0.002 0.000 1.110 236 D CA 0.082 54.140 54.000 0.097 0.000 0.835 236 D CB 0.732 41.753 40.800 0.368 0.000 0.965 236 D HN 0.313 nan 8.370 nan 0.000 0.505 237 A N 1.057 123.842 122.820 -0.059 0.000 2.322 237 A HA 0.308 4.628 4.320 -0.000 0.000 0.269 237 A C 0.344 177.947 177.584 0.032 0.000 1.094 237 A CA -0.375 51.650 52.037 -0.020 0.000 0.807 237 A CB 0.617 19.693 19.000 0.126 0.000 1.047 237 A HN -0.045 nan 8.150 nan 0.000 0.487 238 N N 2.572 121.293 118.700 0.034 0.000 2.898 238 N HA 0.234 4.974 4.740 -0.000 0.000 0.245 238 N C 0.614 176.228 175.510 0.174 0.000 1.185 238 N CA -0.277 52.815 53.050 0.071 0.000 0.879 238 N CB 0.891 39.398 38.487 0.033 0.000 1.157 238 N HN 0.224 nan 8.380 nan 0.000 0.503 239 V N 2.747 122.795 119.914 0.224 0.000 2.427 239 V HA -0.179 3.941 4.120 -0.000 0.000 0.248 239 V C 2.469 178.692 176.094 0.216 0.000 1.051 239 V CA 1.448 63.931 62.300 0.305 0.000 1.048 239 V CB -0.359 31.576 31.823 0.185 0.000 0.666 239 V HN 0.586 nan 8.190 nan 0.000 0.456 240 K N 0.585 121.065 120.400 0.133 0.000 2.074 240 K HA -0.212 4.108 4.320 -0.000 0.000 0.209 240 K C 2.019 178.684 176.600 0.107 0.000 1.048 240 K CA 1.811 58.155 56.287 0.096 0.000 0.926 240 K CB -0.276 32.263 32.500 0.065 0.000 0.713 240 K HN 0.463 nan 8.250 nan 0.000 0.444 241 A N 0.184 123.072 122.820 0.114 0.000 2.123 241 A HA -0.099 4.221 4.320 -0.000 0.000 0.214 241 A C 1.722 179.389 177.584 0.138 0.000 1.152 241 A CA 0.322 52.412 52.037 0.087 0.000 0.728 241 A CB -0.666 18.359 19.000 0.041 0.000 0.814 241 A HN 0.607 nan 8.150 nan 0.000 0.464 242 W N 1.649 122.951 121.300 0.003 0.000 2.335 242 W HA -0.090 4.569 4.660 -0.000 0.000 0.311 242 W C -1.312 175.205 176.519 -0.004 0.000 1.213 242 W CA 2.035 59.383 57.345 0.005 0.000 1.274 242 W CB -1.646 27.826 29.460 0.020 0.000 1.148 242 W HN 0.263 nan 8.180 nan 0.000 0.498 243 P HA -0.160 nan 4.420 nan 0.000 0.215 243 P C 1.346 178.713 177.300 0.113 0.000 1.153 243 P CA 2.429 65.615 63.100 0.142 0.000 0.853 243 P CB -0.110 31.632 31.700 0.070 0.000 0.788 244 D N -1.260 119.190 120.400 0.084 0.000 2.117 244 D HA -0.074 4.565 4.640 -0.000 0.000 0.198 244 D C 2.069 178.379 176.300 0.017 0.000 0.982 244 D CA 1.172 55.194 54.000 0.036 0.000 0.828 244 D CB -0.620 40.191 40.800 0.017 0.000 0.967 244 D HN 0.074 nan 8.370 nan 0.000 0.464 245 S N 0.552 116.262 115.700 0.017 0.000 2.368 245 S HA -0.124 4.346 4.470 -0.000 0.000 0.225 245 S C 2.112 176.719 174.600 0.010 0.000 1.030 245 S CA 1.113 59.280 58.200 -0.054 0.000 0.999 245 S CB -0.196 62.919 63.200 -0.143 0.000 0.844 245 S HN 0.356 nan 8.310 nan 0.000 0.459 246 A N 1.986 124.882 122.820 0.127 0.000 1.933 246 A HA -0.087 4.232 4.320 -0.000 0.000 0.218 246 A C 2.124 179.759 177.584 0.086 0.000 1.175 246 A CA 1.085 53.214 52.037 0.153 0.000 0.628 246 A CB -0.449 18.702 19.000 0.252 0.000 0.814 246 A HN 0.375 nan 8.150 nan 0.000 0.444 247 R N -0.630 119.906 120.500 0.059 0.000 2.127 247 R HA -0.102 4.238 4.340 -0.000 0.000 0.238 247 R C 2.268 178.567 176.300 -0.000 0.000 1.134 247 R CA 1.388 57.503 56.100 0.026 0.000 0.975 247 R CB -0.304 30.005 30.300 0.014 0.000 0.865 247 R HN 0.501 nan 8.270 nan 0.000 0.447 248 R N 0.590 121.082 120.500 -0.014 0.000 2.152 248 R HA -0.047 4.293 4.340 -0.000 0.000 0.232 248 R C 2.194 178.465 176.300 -0.048 0.000 1.117 248 R CA 0.834 56.901 56.100 -0.056 0.000 0.981 248 R CB -0.246 30.009 30.300 -0.075 0.000 0.870 248 R HN 0.241 nan 8.270 nan 0.000 0.451 249 L N 0.654 121.911 121.223 0.056 0.000 2.353 249 L HA -0.157 4.183 4.340 -0.000 0.000 0.220 249 L C 1.873 178.822 176.870 0.132 0.000 1.133 249 L CA 1.216 56.172 54.840 0.194 0.000 0.798 249 L CB -0.334 41.836 42.059 0.185 0.000 0.922 249 L HN 0.126 nan 8.230 nan 0.000 0.445 250 K N 0.340 120.754 120.400 0.023 0.000 2.362 250 K HA -0.115 4.204 4.320 -0.000 0.000 0.200 250 K C 1.857 178.409 176.600 -0.081 0.000 1.046 250 K CA 0.723 57.008 56.287 -0.003 0.000 0.952 250 K CB -0.002 32.493 32.500 -0.008 0.000 0.753 250 K HN 0.323 nan 8.250 nan 0.000 0.466 251 K N 0.249 120.526 120.400 -0.205 0.000 2.280 251 K HA -0.064 4.256 4.320 -0.000 0.000 0.202 251 K C 0.544 176.873 176.600 -0.451 0.000 1.047 251 K CA 0.746 56.827 56.287 -0.344 0.000 0.942 251 K CB -0.074 32.148 32.500 -0.462 0.000 0.739 251 K HN -0.005 nan 8.250 nan 0.000 0.457 256 A N 2.812 125.756 122.820 0.206 0.000 2.292 256 A HA 0.550 4.870 4.320 -0.000 0.000 0.319 256 A C 1.017 178.707 177.584 0.177 0.000 1.206 256 A CA -0.532 51.665 52.037 0.268 0.000 0.835 256 A CB 1.128 20.262 19.000 0.224 0.000 1.164 256 A HN 0.364 nan 8.150 nan 0.000 0.505 257 K N 1.496 121.995 120.400 0.165 0.000 2.211 257 K HA 0.244 4.564 4.320 -0.000 0.000 0.201 257 K C -0.248 176.417 176.600 0.108 0.000 1.052 257 K CA 0.989 57.344 56.287 0.113 0.000 0.973 257 K CB 0.146 32.700 32.500 0.089 0.000 0.766 257 K HN 0.729 nan 8.250 nan 0.000 0.466 258 I N 1.566 122.202 120.570 0.111 0.000 2.466 258 I HA 0.198 4.368 4.170 -0.000 0.000 0.289 258 I C -0.957 175.225 176.117 0.108 0.000 1.026 258 I CA -1.021 60.342 61.300 0.104 0.000 1.078 258 I CB 2.333 40.357 38.000 0.040 0.000 1.249 258 I HN -0.310 nan 8.210 nan 0.000 0.429 259 V N 7.166 127.154 119.914 0.123 0.000 2.384 259 V HA 0.428 4.548 4.120 -0.000 0.000 0.287 259 V C -0.191 175.963 176.094 0.099 0.000 1.020 259 V CA -0.469 61.888 62.300 0.095 0.000 0.850 259 V CB 1.649 33.524 31.823 0.087 0.000 0.987 259 V HN 0.430 nan 8.190 nan 0.000 0.436 260 I N 8.843 129.414 120.570 0.002 0.000 2.312 260 I HA 0.445 4.615 4.170 -0.000 0.000 0.290 260 I C -2.024 173.923 176.117 -0.282 0.000 1.008 260 I CA -1.690 59.584 61.300 -0.043 0.000 1.226 260 I CB 1.692 39.656 38.000 -0.059 0.000 1.371 260 I HN 0.452 nan 8.210 nan 0.000 0.468 261 P HA 0.209 nan 4.420 nan 0.000 0.284 261 P C 0.722 177.894 177.300 -0.212 0.000 1.292 261 P CA -0.485 62.521 63.100 -0.158 0.000 0.800 261 P CB 1.028 32.747 31.700 0.032 0.000 1.188 262 G N -1.292 107.430 108.800 -0.131 0.000 2.448 262 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.218 262 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.218 262 G C 0.498 175.278 174.900 -0.199 0.000 1.135 262 G CA 0.647 45.697 45.100 -0.085 0.000 0.784 262 G HN 0.573 nan 8.290 nan 0.000 0.543 263 H N -1.177 117.978 119.070 0.141 0.000 2.894 263 H HA 0.476 5.032 4.556 -0.000 0.000 0.367 263 H C 0.689 176.107 175.328 0.149 0.000 1.144 263 H CA -0.179 55.978 56.048 0.181 0.000 1.180 263 H CB 1.679 31.549 29.762 0.180 0.000 1.758 263 H HN 0.432 nan 8.280 nan 0.000 0.541 264 G N 2.186 111.145 108.800 0.265 0.000 2.642 264 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.231 264 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.231 264 G C -0.107 174.841 174.900 0.079 0.000 1.338 264 G CA -0.028 45.160 45.100 0.147 0.000 0.883 264 G HN 0.837 nan 8.290 nan 0.000 0.570 265 E N -0.078 120.076 120.200 -0.076 0.000 2.398 265 E HA 0.457 4.807 4.350 -0.000 0.000 0.263 265 E C 0.511 177.039 176.600 -0.121 0.000 1.046 265 E CA -0.098 56.105 56.400 -0.330 0.000 0.908 265 E CB 0.406 29.901 29.700 -0.342 0.000 0.963 265 E HN 0.849 nan 8.360 nan 0.000 0.431 296 G N -0.817 108.048 108.800 0.108 0.000 2.641 296 G HA2 0.592 4.551 3.960 -0.000 0.000 0.239 296 G HA3 0.592 4.551 3.960 -0.000 0.000 0.239 296 G C -1.381 173.570 174.900 0.086 0.000 1.402 296 G CA -0.302 44.857 45.100 0.098 0.000 1.046 296 G HN 0.405 nan 8.290 nan 0.000 0.565 297 P HA -0.070 nan 4.420 nan 0.000 0.221 297 P C 1.655 178.989 177.300 0.057 0.000 1.145 297 P CA 1.272 64.415 63.100 0.071 0.000 0.795 297 P CB 0.113 31.851 31.700 0.064 0.000 0.775 298 E N -0.346 119.884 120.200 0.049 0.000 2.268 298 E HA -0.150 4.200 4.350 -0.000 0.000 0.195 298 E C 1.543 178.164 176.600 0.036 0.000 0.995 298 E CA 1.044 57.465 56.400 0.036 0.000 0.836 298 E CB -0.951 28.766 29.700 0.028 0.000 0.763 298 E HN 0.189 nan 8.360 nan 0.000 0.491 299 M N 0.926 120.556 119.600 0.049 0.000 2.149 299 M HA -0.103 4.376 4.480 -0.000 0.000 0.261 299 M C 2.394 178.724 176.300 0.050 0.000 1.064 299 M CA 0.917 56.247 55.300 0.050 0.000 1.102 299 M CB -0.854 31.787 32.600 0.068 0.000 1.369 299 M HN 0.047 nan 8.290 nan 0.000 0.408 300 V N 0.851 120.799 119.914 0.057 0.000 2.307 300 V HA -0.248 3.872 4.120 -0.000 0.000 0.245 300 V C 2.188 178.309 176.094 0.045 0.000 1.045 300 V CA 1.543 63.882 62.300 0.064 0.000 1.024 300 V CB -0.888 30.978 31.823 0.071 0.000 0.651 300 V HN 0.491 nan 8.190 nan 0.000 0.449 301 N N 0.414 119.134 118.700 0.033 0.000 2.069 301 N HA -0.235 4.505 4.740 -0.000 0.000 0.191 301 N C 1.884 177.396 175.510 0.003 0.000 1.031 301 N CA 1.617 54.677 53.050 0.017 0.000 0.852 301 N CB -0.233 38.263 38.487 0.015 0.000 1.018 301 N HN 0.521 nan 8.380 nan 0.000 0.423 302 K N 0.452 120.852 120.400 0.001 0.000 2.032 302 K HA -0.090 4.230 4.320 -0.000 0.000 0.209 302 K C 2.205 178.783 176.600 -0.037 0.000 1.048 302 K CA 1.501 57.778 56.287 -0.016 0.000 0.927 302 K CB -0.267 32.227 32.500 -0.009 0.000 0.712 302 K HN 0.172 nan 8.250 nan 0.000 0.441 303 T N 1.654 116.196 114.554 -0.021 0.000 2.720 303 T HA -0.122 4.228 4.350 -0.000 0.000 0.268 303 T C 1.909 176.547 174.700 -0.103 0.000 1.037 303 T CA 1.271 63.337 62.100 -0.056 0.000 1.144 303 T CB -0.230 68.666 68.868 0.046 0.000 0.864 303 T HN 0.139 nan 8.240 nan 0.000 0.444 304 I N 0.699 121.249 120.570 -0.032 0.000 2.163 304 I HA -0.207 3.963 4.170 -0.000 0.000 0.243 304 I C 2.548 178.626 176.117 -0.065 0.000 1.085 304 I CA 1.430 62.712 61.300 -0.030 0.000 1.347 304 I CB -0.304 37.702 38.000 0.009 0.000 1.044 304 I HN 0.190 nan 8.210 nan 0.000 0.408 305 K N 0.275 120.640 120.400 -0.058 0.000 2.057 305 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 305 K C 2.091 178.634 176.600 -0.095 0.000 1.049 305 K CA 1.283 57.533 56.287 -0.061 0.000 0.931 305 K CB -0.238 32.235 32.500 -0.045 0.000 0.714 305 K HN 0.154 nan 8.250 nan 0.000 0.440 306 V N 1.435 121.271 119.914 -0.131 0.000 2.295 306 V HA -0.274 3.845 4.120 -0.000 0.000 0.246 306 V C 2.386 178.331 176.094 -0.248 0.000 1.049 306 V CA 2.106 64.298 62.300 -0.181 0.000 1.024 306 V CB -0.740 30.960 31.823 -0.205 0.000 0.648 306 V HN 0.369 nan 8.190 nan 0.000 0.447 307 A N -0.387 122.227 122.820 -0.344 0.000 1.883 307 A HA -0.266 4.054 4.320 -0.000 0.000 0.217 307 A C 2.172 179.661 177.584 -0.159 0.000 1.186 307 A CA 2.024 53.838 52.037 -0.371 0.000 0.624 307 A CB -0.546 18.186 19.000 -0.446 0.000 0.822 307 A HN 0.633 nan 8.150 nan 0.000 0.444 308 E N -0.523 119.614 120.200 -0.104 0.000 2.077 308 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 308 E C 2.114 178.681 176.600 -0.054 0.000 0.989 308 E CA 1.307 57.675 56.400 -0.054 0.000 0.800 308 E CB -0.153 29.525 29.700 -0.037 0.000 0.746 308 E HN 0.638 nan 8.360 nan 0.000 0.452 309 K N 0.770 121.128 120.400 -0.071 0.000 2.063 309 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 309 K C 2.133 178.698 176.600 -0.059 0.000 1.048 309 K CA 1.242 57.493 56.287 -0.060 0.000 0.928 309 K CB -0.098 32.362 32.500 -0.067 0.000 0.713 309 K HN 0.079 nan 8.250 nan 0.000 0.442 310 A N 0.675 123.446 122.820 -0.081 0.000 1.898 310 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 310 A C 2.244 179.808 177.584 -0.035 0.000 1.181 310 A CA 1.471 53.468 52.037 -0.067 0.000 0.620 310 A CB -0.582 18.356 19.000 -0.103 0.000 0.819 310 A HN 0.169 nan 8.150 nan 0.000 0.442 311 V N 0.037 119.934 119.914 -0.028 0.000 2.287 311 V HA -0.222 3.897 4.120 -0.000 0.000 0.248 311 V C 2.818 178.908 176.094 -0.006 0.000 1.053 311 V CA 2.094 64.392 62.300 -0.003 0.000 1.027 311 V CB -1.482 30.346 31.823 0.008 0.000 0.646 311 V HN 0.612 nan 8.190 nan 0.000 0.447 312 G N -0.877 107.914 108.800 -0.014 0.000 2.418 312 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 312 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 312 G C 1.490 176.383 174.900 -0.012 0.000 1.158 312 G CA 0.855 45.948 45.100 -0.012 0.000 0.771 312 G HN 0.568 nan 8.290 nan 0.000 0.545 313 E N -0.254 119.936 120.200 -0.017 0.000 2.072 313 E HA 0.018 4.368 4.350 -0.000 0.000 0.191 313 E C 2.422 179.017 176.600 -0.009 0.000 0.985 313 E CA 0.786 57.177 56.400 -0.015 0.000 0.801 313 E CB -0.128 29.559 29.700 -0.021 0.000 0.750 313 E HN 0.402 nan 8.360 nan 0.000 0.452 314 M N 0.133 119.728 119.600 -0.007 0.000 2.561 314 M HA 0.105 4.585 4.480 -0.000 0.000 0.238 314 M C -0.405 175.897 176.300 0.003 0.000 1.131 314 M CA 0.147 55.447 55.300 -0.001 0.000 1.046 314 M CB 0.533 33.134 32.600 0.002 0.000 1.532 314 M HN -0.121 nan 8.290 nan 0.000 0.497 315 R N 0.608 121.109 120.500 0.002 0.000 3.423 315 R HA -0.125 4.215 4.340 -0.000 0.000 0.271 315 R C -0.818 175.488 176.300 0.010 0.000 1.093 315 R CA 0.491 56.594 56.100 0.005 0.000 0.730 315 R CB -3.195 27.107 30.300 0.004 0.000 1.190 315 R HN 0.422 nan 8.270 nan 0.000 0.437 316 L N 0.000 121.231 121.223 0.013 0.000 2.949 316 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 316 L CA 0.000 54.852 54.840 0.021 0.000 0.813 316 L CB 0.000 42.077 42.059 0.030 0.000 0.961 316 L HN 0.000 nan 8.230 nan 0.000 0.502