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 2bys_1_F DATA FIRST_RESID 2 DATA SEQUENCE SQANLMRLKS DLFNRXXXYP GPTKDDPLTV TLGFTLQDIV KADSSTNEVD DATA SEQUENCE LVYYEQQRWK LNSLMWDPNE YGNITDFRTS AADIWTPDIT AYSSTRPVQV DATA SEQUENCE LSPQIAVVTH DGSVMFIPAQ RLSFMcDPTG VDSEEGATcA VKFGSWVYSG DATA SEQUENCE FEIDLKTDTD QVDLSSYYAS SKYEILSATQ TRQVQHYSCC PEPYIDVNLV DATA SEQUENCE VKFRERR 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.599 174.600 -0.001 0.000 1.055 2 S CA 0.000 58.206 58.200 0.009 0.000 1.107 2 S CB 0.000 63.209 63.200 0.015 0.000 0.593 3 Q N 1.776 121.572 119.800 -0.006 0.000 2.119 3 Q HA 0.134 4.474 4.340 -0.000 0.000 0.201 3 Q C 2.282 178.265 176.000 -0.028 0.000 0.972 3 Q CA 1.437 57.230 55.803 -0.017 0.000 0.847 3 Q CB -0.231 28.500 28.738 -0.011 0.000 0.903 3 Q HN 0.578 nan 8.270 nan 0.000 0.433 4 A N 1.303 124.112 122.820 -0.020 0.000 1.930 4 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 4 A C 1.668 179.238 177.584 -0.023 0.000 1.175 4 A CA 1.519 53.543 52.037 -0.022 0.000 0.627 4 A CB -0.381 18.611 19.000 -0.015 0.000 0.815 4 A HN 0.266 nan 8.150 nan 0.000 0.443 5 N N -0.198 118.496 118.700 -0.011 0.000 2.142 5 N HA -0.112 4.628 4.740 -0.000 0.000 0.186 5 N C 1.526 177.005 175.510 -0.052 0.000 1.023 5 N CA 1.343 54.402 53.050 0.016 0.000 0.852 5 N CB -0.481 38.032 38.487 0.044 0.000 0.998 5 N HN 0.414 nan 8.380 nan 0.000 0.424 6 L N 0.681 121.843 121.223 -0.100 0.000 1.976 6 L HA 0.036 4.376 4.340 -0.000 0.000 0.209 6 L C 1.927 178.628 176.870 -0.282 0.000 1.071 6 L CA 1.616 56.325 54.840 -0.217 0.000 0.746 6 L CB -0.719 41.256 42.059 -0.140 0.000 0.890 6 L HN 0.158 nan 8.230 nan 0.000 0.432 7 M N -0.989 118.510 119.600 -0.170 0.000 2.267 7 M HA -0.221 4.259 4.480 -0.000 0.000 0.263 7 M C 2.407 178.612 176.300 -0.159 0.000 1.063 7 M CA 1.612 56.822 55.300 -0.150 0.000 1.090 7 M CB -0.324 32.228 32.600 -0.080 0.000 1.392 7 M HN 0.281 nan 8.290 nan 0.000 0.422 8 R N 0.573 120.997 120.500 -0.127 0.000 2.075 8 R HA -0.157 4.183 4.340 -0.000 0.000 0.232 8 R C 2.101 178.299 176.300 -0.170 0.000 1.126 8 R CA 1.207 57.260 56.100 -0.079 0.000 0.963 8 R CB -0.226 30.084 30.300 0.017 0.000 0.858 8 R HN 0.274 nan 8.270 nan 0.000 0.435 9 L N 1.381 122.374 121.223 -0.383 0.000 2.027 9 L HA -0.120 4.220 4.340 -0.000 0.000 0.206 9 L C 1.720 178.044 176.870 -0.909 0.000 1.074 9 L CA 1.894 56.191 54.840 -0.904 0.000 0.745 9 L CB -0.368 40.892 42.059 -1.332 0.000 0.898 9 L HN 0.051 nan 8.230 nan 0.000 0.433 10 K N -0.802 119.082 120.400 -0.860 0.000 2.063 10 K HA -0.176 4.144 4.320 -0.000 0.000 0.208 10 K C 2.344 178.632 176.600 -0.519 0.000 1.048 10 K CA 1.533 57.295 56.287 -0.874 0.000 0.928 10 K CB -0.439 31.784 32.500 -0.461 0.000 0.713 10 K HN 0.455 nan 8.250 nan 0.000 0.442 11 S N 1.367 116.896 115.700 -0.284 0.000 2.359 11 S HA -0.196 4.274 4.470 -0.000 0.000 0.224 11 S C 1.459 175.972 174.600 -0.145 0.000 1.035 11 S CA 1.860 59.981 58.200 -0.131 0.000 1.018 11 S CB -0.284 62.865 63.200 -0.086 0.000 0.876 11 S HN 0.185 nan 8.310 nan 0.000 0.448 12 D N 1.099 121.378 120.400 -0.201 0.000 2.097 12 D HA -0.035 4.605 4.640 -0.000 0.000 0.195 12 D C 1.983 178.173 176.300 -0.184 0.000 0.989 12 D CA 1.048 54.965 54.000 -0.138 0.000 0.827 12 D CB -0.419 40.337 40.800 -0.074 0.000 0.966 12 D HN 0.374 nan 8.370 nan 0.000 0.456 13 L N -0.819 120.163 121.223 -0.402 0.000 2.005 13 L HA -0.107 4.232 4.340 -0.000 0.000 0.207 13 L C 2.277 179.037 176.870 -0.184 0.000 1.072 13 L CA 1.110 55.708 54.840 -0.404 0.000 0.744 13 L CB -0.331 41.248 42.059 -0.799 0.000 0.895 13 L HN 0.060 nan 8.230 nan 0.000 0.433 14 F N -0.953 118.973 119.950 -0.040 0.000 2.188 14 F HA -0.016 4.511 4.527 0.000 0.000 0.289 14 F C 2.174 177.978 175.800 0.007 0.000 1.082 14 F CA 0.351 58.353 58.000 0.003 0.000 1.282 14 F CB -0.219 38.776 39.000 -0.008 0.000 1.060 14 F HN 0.041 nan 8.300 nan 0.000 0.493 15 N N 0.598 119.398 118.700 0.167 0.000 2.571 15 N HA 0.006 4.746 4.740 -0.000 0.000 0.189 15 N C 0.446 175.995 175.510 0.064 0.000 1.154 15 N CA 0.310 53.418 53.050 0.097 0.000 0.907 15 N CB 0.197 38.720 38.487 0.060 0.000 0.977 15 N HN 0.197 nan 8.380 nan 0.000 0.449 21 P HA 0.338 nan 4.420 nan 0.000 0.253 21 P C 0.539 177.481 177.300 -0.595 0.000 1.281 21 P CA 1.228 64.103 63.100 -0.374 0.000 0.792 21 P CB -0.007 31.548 31.700 -0.241 0.000 1.193 22 G N 1.635 109.570 108.800 -1.443 0.000 2.795 22 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.664 22 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.664 22 G C -3.103 171.086 174.900 -1.185 0.000 1.381 22 G CA -0.743 43.483 45.100 -1.457 0.000 0.853 22 G HN 0.190 nan 8.290 nan 0.000 0.545 23 P HA 0.463 nan 4.420 nan 0.000 0.277 23 P C 0.319 177.459 177.300 -0.267 0.000 1.240 23 P CA 0.507 63.307 63.100 -0.500 0.000 0.798 23 P CB 1.309 32.698 31.700 -0.518 0.000 0.979 24 T N -2.219 112.256 114.554 -0.132 0.000 2.888 24 T HA 0.379 4.729 4.350 -0.000 0.000 0.288 24 T C 1.092 175.794 174.700 0.003 0.000 1.063 24 T CA -0.844 61.240 62.100 -0.026 0.000 1.010 24 T CB 1.470 70.319 68.868 -0.032 0.000 1.214 24 T HN 0.178 nan 8.240 nan 0.000 0.533 25 K N 0.046 120.465 120.400 0.033 0.000 2.147 25 K HA -0.095 4.225 4.320 -0.000 0.000 0.205 25 K C 1.337 177.937 176.600 0.000 0.000 1.049 25 K CA 1.533 57.840 56.287 0.032 0.000 0.936 25 K CB -0.144 32.363 32.500 0.011 0.000 0.722 25 K HN 0.549 nan 8.250 nan 0.000 0.446 26 D N 0.557 120.952 120.400 -0.009 0.000 2.224 26 D HA -0.099 4.541 4.640 -0.000 0.000 0.205 26 D C 0.141 176.436 176.300 -0.008 0.000 0.965 26 D CA 1.106 55.098 54.000 -0.013 0.000 0.852 26 D CB 0.080 40.873 40.800 -0.013 0.000 0.947 26 D HN 0.156 nan 8.370 nan 0.000 0.494 27 D N 0.234 120.627 120.400 -0.012 0.000 2.552 27 D HA 0.161 4.801 4.640 -0.000 0.000 0.285 27 D C -2.630 173.655 176.300 -0.025 0.000 1.206 27 D CA -1.843 52.152 54.000 -0.009 0.000 0.826 27 D CB 1.345 42.145 40.800 0.000 0.000 1.179 27 D HN -0.115 nan 8.370 nan 0.000 0.508 28 P HA 0.347 nan 4.420 nan 0.000 0.276 28 P C -1.005 176.276 177.300 -0.032 0.000 1.261 28 P CA -0.802 62.282 63.100 -0.026 0.000 0.800 28 P CB 1.452 33.162 31.700 0.016 0.000 1.066 29 L N 0.090 121.284 121.223 -0.048 0.000 2.422 29 L HA 0.511 4.851 4.340 -0.000 0.000 0.264 29 L C -0.760 176.122 176.870 0.021 0.000 0.984 29 L CA -0.077 54.749 54.840 -0.024 0.000 0.819 29 L CB 2.129 44.130 42.059 -0.096 0.000 1.330 29 L HN 0.252 nan 8.230 nan 0.000 0.410 30 T N 3.623 118.215 114.554 0.063 0.000 2.771 30 T HA 0.624 4.974 4.350 -0.000 0.000 0.281 30 T C -0.751 174.036 174.700 0.144 0.000 0.982 30 T CA -0.344 61.805 62.100 0.082 0.000 0.978 30 T CB 1.309 70.216 68.868 0.065 0.000 0.930 30 T HN 0.333 nan 8.240 nan 0.000 0.447 31 V N 4.053 124.055 119.914 0.147 0.000 2.398 31 V HA 0.392 4.512 4.120 -0.000 0.000 0.286 31 V C 0.432 176.615 176.094 0.148 0.000 1.026 31 V CA -0.790 61.633 62.300 0.205 0.000 0.868 31 V CB 1.717 33.650 31.823 0.184 0.000 0.982 31 V HN 0.948 nan 8.190 nan 0.000 0.443 32 T N 6.844 121.485 114.554 0.146 0.000 2.806 32 T HA 0.618 4.968 4.350 -0.000 0.000 0.290 32 T C -0.288 174.441 174.700 0.049 0.000 0.966 32 T CA -0.205 61.944 62.100 0.081 0.000 1.060 32 T CB 0.621 69.521 68.868 0.054 0.000 0.927 32 T HN 0.335 nan 8.240 nan 0.000 0.485 33 L N 2.468 123.693 121.223 0.003 0.000 2.346 33 L HA 0.810 5.150 4.340 -0.000 0.000 0.274 33 L C 0.463 177.230 176.870 -0.172 0.000 1.007 33 L CA -0.799 53.968 54.840 -0.121 0.000 0.818 33 L CB 2.035 44.038 42.059 -0.093 0.000 1.284 33 L HN 0.814 nan 8.230 nan 0.000 0.424 34 G N 1.857 110.446 108.800 -0.351 0.000 2.731 34 G HA2 0.653 4.613 3.960 -0.000 0.000 0.298 34 G HA3 0.653 4.613 3.960 -0.000 0.000 0.298 34 G C -1.679 172.935 174.900 -0.477 0.000 1.424 34 G CA -0.317 44.629 45.100 -0.256 0.000 1.029 34 G HN 0.229 nan 8.290 nan 0.000 0.518 35 F N 0.635 120.552 119.950 -0.055 0.000 2.450 35 F HA 0.603 5.130 4.527 -0.000 0.000 0.332 35 F C 0.596 176.377 175.800 -0.032 0.000 1.093 35 F CA -0.588 57.374 58.000 -0.064 0.000 1.003 35 F CB 2.927 41.816 39.000 -0.185 0.000 1.151 35 F HN 0.224 nan 8.300 nan 0.000 0.474 36 T N 4.508 119.138 114.554 0.128 0.000 2.864 36 T HA 0.328 4.678 4.350 -0.000 0.000 0.310 36 T C -0.870 173.796 174.700 -0.057 0.000 1.040 36 T CA -0.418 61.655 62.100 -0.045 0.000 0.977 36 T CB 0.705 69.406 68.868 -0.277 0.000 0.976 36 T HN 0.307 nan 8.240 nan 0.000 0.459 37 L N 4.202 125.452 121.223 0.044 0.000 2.315 37 L HA 0.330 4.670 4.340 -0.000 0.000 0.283 37 L C 1.169 178.141 176.870 0.171 0.000 1.089 37 L CA 0.364 55.286 54.840 0.138 0.000 0.833 37 L CB 0.794 42.944 42.059 0.151 0.000 1.170 37 L HN 0.507 nan 8.230 nan 0.000 0.442 38 Q N 2.120 121.961 119.800 0.069 0.000 2.324 38 Q HA 0.222 4.562 4.340 -0.000 0.000 0.207 38 Q C -0.313 175.558 176.000 -0.214 0.000 0.928 38 Q CA 0.547 56.316 55.803 -0.057 0.000 0.890 38 Q CB 0.497 29.166 28.738 -0.114 0.000 1.001 38 Q HN 0.728 nan 8.270 nan 0.000 0.517 39 D N -1.082 119.277 120.400 -0.067 0.000 2.787 39 D HA 0.280 4.920 4.640 -0.000 0.000 0.215 39 D C -1.406 174.981 176.300 0.145 0.000 1.246 39 D CA -0.315 53.595 54.000 -0.150 0.000 0.798 39 D CB 1.367 42.096 40.800 -0.118 0.000 1.649 39 D HN -0.118 nan 8.370 nan 0.000 0.507 40 I N 3.928 124.656 120.570 0.263 0.000 2.291 40 I HA 0.154 4.324 4.170 -0.000 0.000 0.292 40 I C 1.366 177.617 176.117 0.224 0.000 1.064 40 I CA -0.527 60.868 61.300 0.157 0.000 1.269 40 I CB 1.461 39.444 38.000 -0.029 0.000 1.418 40 I HN 0.282 nan 8.210 nan 0.000 0.485 41 V N 5.213 125.213 119.914 0.144 0.000 2.379 41 V HA -0.004 4.116 4.120 -0.000 0.000 0.243 41 V C 0.822 177.045 176.094 0.215 0.000 1.035 41 V CA 1.259 63.650 62.300 0.151 0.000 1.035 41 V CB -0.328 31.543 31.823 0.080 0.000 0.673 41 V HN 0.676 nan 8.190 nan 0.000 0.457 42 K N -0.409 120.082 120.400 0.151 0.000 2.525 42 K HA 0.666 4.986 4.320 -0.000 0.000 0.254 42 K C -1.670 174.936 176.600 0.011 0.000 0.934 42 K CA -0.344 56.032 56.287 0.150 0.000 0.802 42 K CB 2.245 34.794 32.500 0.082 0.000 1.295 42 K HN 0.166 nan 8.250 nan 0.000 0.433 43 A N 3.007 125.855 122.820 0.048 0.000 2.332 43 A HA 0.332 4.652 4.320 -0.000 0.000 0.300 43 A C -1.524 176.080 177.584 0.034 0.000 1.153 43 A CA -0.595 51.413 52.037 -0.048 0.000 0.764 43 A CB 1.122 20.042 19.000 -0.132 0.000 1.174 43 A HN 0.655 nan 8.150 nan 0.000 0.467 44 D N 2.514 122.906 120.400 -0.012 0.000 2.427 44 D HA 0.302 4.942 4.640 -0.000 0.000 0.226 44 D C 1.054 177.348 176.300 -0.010 0.000 1.076 44 D CA 0.193 54.193 54.000 0.000 0.000 0.849 44 D CB 1.302 42.093 40.800 -0.014 0.000 1.052 44 D HN 0.390 nan 8.370 nan 0.000 0.515 45 S N 1.216 116.922 115.700 0.009 0.000 2.593 45 S HA -0.072 4.397 4.470 -0.000 0.000 0.217 45 S C 1.638 176.237 174.600 -0.002 0.000 0.966 45 S CA 0.365 58.566 58.200 0.002 0.000 0.914 45 S CB -0.063 63.146 63.200 0.015 0.000 0.776 45 S HN 0.341 nan 8.310 nan 0.000 0.523 46 S N 1.755 117.455 115.700 -0.001 0.000 2.458 46 S HA -0.030 4.440 4.470 -0.000 0.000 0.223 46 S C 1.679 176.272 174.600 -0.010 0.000 1.019 46 S CA 0.847 59.045 58.200 -0.003 0.000 0.937 46 S CB -0.713 62.488 63.200 0.001 0.000 0.788 46 S HN 0.696 nan 8.310 nan 0.000 0.511 47 T N -2.249 112.294 114.554 -0.018 0.000 3.043 47 T HA 0.290 4.640 4.350 -0.000 0.000 0.272 47 T C 0.040 174.716 174.700 -0.040 0.000 0.990 47 T CA -0.214 61.871 62.100 -0.026 0.000 0.897 47 T CB -0.464 68.388 68.868 -0.027 0.000 1.111 47 T HN 0.209 nan 8.240 nan 0.000 0.529 48 N N 2.341 121.014 118.700 -0.046 0.000 2.696 48 N HA -0.129 4.611 4.740 -0.000 0.000 0.256 48 N C -0.959 174.480 175.510 -0.118 0.000 1.031 48 N CA 0.879 53.888 53.050 -0.068 0.000 0.730 48 N CB -1.219 37.238 38.487 -0.051 0.000 0.894 48 N HN 0.769 nan 8.380 nan 0.000 0.544 49 E N -0.783 119.334 120.200 -0.137 0.000 2.266 49 E HA 0.684 5.034 4.350 -0.000 0.000 0.268 49 E C -0.601 175.843 176.600 -0.261 0.000 0.879 49 E CA -0.905 55.368 56.400 -0.212 0.000 0.762 49 E CB 2.408 32.032 29.700 -0.126 0.000 1.199 49 E HN -0.031 nan 8.360 nan 0.000 0.422 50 V N 2.234 121.869 119.914 -0.464 0.000 2.735 50 V HA 0.302 4.422 4.120 -0.000 0.000 0.310 50 V C -1.160 174.803 176.094 -0.218 0.000 1.061 50 V CA -0.892 61.170 62.300 -0.396 0.000 0.913 50 V CB 2.194 33.694 31.823 -0.539 0.000 1.005 50 V HN 0.639 nan 8.190 nan 0.000 0.428 51 D N 4.271 124.639 120.400 -0.055 0.000 2.308 51 D HA 0.649 5.289 4.640 -0.000 0.000 0.242 51 D C -0.645 175.731 176.300 0.126 0.000 1.059 51 D CA -0.054 53.992 54.000 0.075 0.000 0.830 51 D CB 1.812 42.644 40.800 0.053 0.000 1.161 51 D HN 0.276 nan 8.370 nan 0.000 0.494 52 L N 1.107 122.471 121.223 0.235 0.000 2.346 52 L HA 0.623 4.963 4.340 -0.000 0.000 0.274 52 L C -0.419 176.620 176.870 0.283 0.000 1.007 52 L CA -1.273 53.720 54.840 0.256 0.000 0.818 52 L CB 2.042 44.277 42.059 0.294 0.000 1.284 52 L HN -0.027 nan 8.230 nan 0.000 0.424 53 V N 2.563 122.602 119.914 0.208 0.000 2.435 53 V HA 0.564 4.684 4.120 -0.000 0.000 0.290 53 V C -0.915 175.293 176.094 0.190 0.000 1.030 53 V CA -0.479 61.892 62.300 0.119 0.000 0.881 53 V CB 1.309 33.143 31.823 0.019 0.000 0.983 53 V HN 0.715 nan 8.190 nan 0.000 0.445 54 Y N 2.709 123.041 120.300 0.053 0.000 2.677 54 Y HA 0.710 5.260 4.550 -0.000 0.000 0.334 54 Y C -1.592 174.393 175.900 0.141 0.000 1.196 54 Y CA -1.870 56.245 58.100 0.025 0.000 1.059 54 Y CB 1.054 39.559 38.460 0.075 0.000 1.315 54 Y HN 0.505 nan 8.280 nan 0.000 0.455 55 Y N 0.591 120.964 120.300 0.121 0.000 2.352 55 Y HA 0.477 5.027 4.550 -0.000 0.000 0.326 55 Y C -0.053 175.897 175.900 0.084 0.000 1.166 55 Y CA -1.152 56.943 58.100 -0.009 0.000 1.182 55 Y CB 1.915 40.343 38.460 -0.052 0.000 1.216 55 Y HN 0.656 nan 8.280 nan 0.000 0.474 56 E N 2.767 123.010 120.200 0.071 0.000 2.183 56 E HA 0.100 4.450 4.350 -0.000 0.000 0.250 56 E C -1.195 175.260 176.600 -0.242 0.000 0.901 56 E CA -0.602 55.662 56.400 -0.226 0.000 0.741 56 E CB 0.982 30.606 29.700 -0.127 0.000 1.182 56 E HN 0.609 nan 8.360 nan 0.000 0.425 57 Q N 3.383 123.040 119.800 -0.239 0.000 2.296 57 Q HA 0.098 4.438 4.340 -0.000 0.000 0.262 57 Q C -0.878 175.047 176.000 -0.126 0.000 0.981 57 Q CA 0.247 55.959 55.803 -0.151 0.000 0.905 57 Q CB 0.773 29.455 28.738 -0.093 0.000 1.186 57 Q HN 0.511 nan 8.270 nan 0.000 0.399 58 Q N 3.501 123.297 119.800 -0.007 0.000 2.353 58 Q HA 0.547 4.887 4.340 -0.000 0.000 0.268 58 Q C -1.171 174.939 176.000 0.183 0.000 1.045 58 Q CA -0.650 55.252 55.803 0.165 0.000 0.811 58 Q CB 2.376 31.343 28.738 0.382 0.000 1.305 58 Q HN 0.505 nan 8.270 nan 0.000 0.447 59 R N 1.830 122.466 120.500 0.227 0.000 2.621 59 R HA 0.628 4.968 4.340 -0.000 0.000 0.284 59 R C -1.518 174.978 176.300 0.327 0.000 0.998 59 R CA -0.631 55.526 56.100 0.095 0.000 0.895 59 R CB 1.704 32.010 30.300 0.010 0.000 1.195 59 R HN 0.721 nan 8.270 nan 0.000 0.450 60 W N 0.956 122.281 121.300 0.041 0.000 2.959 60 W HA 0.596 5.255 4.660 -0.000 0.000 0.358 60 W C -1.884 174.635 176.519 -0.000 0.000 1.228 60 W CA -1.058 56.312 57.345 0.043 0.000 1.183 60 W CB 1.065 30.598 29.460 0.121 0.000 1.467 60 W HN 0.355 nan 8.180 nan 0.000 0.578 61 K N 1.658 122.161 120.400 0.171 0.000 2.501 61 K HA 0.683 5.003 4.320 -0.000 0.000 0.252 61 K C -2.022 174.600 176.600 0.037 0.000 0.934 61 K CA -0.647 55.642 56.287 0.002 0.000 0.797 61 K CB 1.745 34.221 32.500 -0.041 0.000 1.270 61 K HN 0.740 nan 8.250 nan 0.000 0.431 62 L N 3.932 125.137 121.223 -0.030 0.000 2.385 62 L HA 0.343 4.683 4.340 -0.000 0.000 0.273 62 L C 0.599 177.429 176.870 -0.068 0.000 0.990 62 L CA -1.037 53.741 54.840 -0.103 0.000 0.821 62 L CB 1.794 43.729 42.059 -0.207 0.000 1.279 62 L HN 0.712 nan 8.230 nan 0.000 0.412 63 N N 0.602 119.268 118.700 -0.057 0.000 2.223 63 N HA -0.154 4.586 4.740 -0.000 0.000 0.185 63 N C 1.786 177.303 175.510 0.013 0.000 1.016 63 N CA 1.595 54.635 53.050 -0.017 0.000 0.863 63 N CB 0.017 38.502 38.487 -0.003 0.000 0.983 63 N HN 0.713 nan 8.380 nan 0.000 0.429 64 S N -0.192 115.508 115.700 -0.000 0.000 2.474 64 S HA 0.002 4.472 4.470 -0.000 0.000 0.235 64 S C 1.586 176.237 174.600 0.084 0.000 0.997 64 S CA 0.538 58.766 58.200 0.046 0.000 0.949 64 S CB -0.280 62.952 63.200 0.054 0.000 0.766 64 S HN 0.260 nan 8.310 nan 0.000 0.517 65 L N 0.480 121.754 121.223 0.085 0.000 2.653 65 L HA 0.370 4.710 4.340 -0.000 0.000 0.231 65 L C 0.451 177.483 176.870 0.270 0.000 1.153 65 L CA -0.151 54.797 54.840 0.179 0.000 0.933 65 L CB -0.225 41.931 42.059 0.162 0.000 1.175 65 L HN 0.283 nan 8.230 nan 0.000 0.473 66 M N 0.206 119.909 119.600 0.173 0.000 2.250 66 M HA 0.257 4.737 4.480 -0.000 0.000 0.344 66 M C -0.636 175.861 176.300 0.328 0.000 1.150 66 M CA -0.018 55.362 55.300 0.134 0.000 1.147 66 M CB 0.939 33.558 32.600 0.033 0.000 1.498 66 M HN 0.129 nan 8.290 nan 0.000 0.461 67 W N 0.819 122.168 121.300 0.082 0.000 3.025 67 W HA 0.533 5.193 4.660 -0.000 0.000 0.343 67 W C -1.959 174.661 176.519 0.168 0.000 1.246 67 W CA -0.957 56.458 57.345 0.116 0.000 1.178 67 W CB 0.559 30.037 29.460 0.030 0.000 1.463 67 W HN 0.408 nan 8.180 nan 0.000 0.578 68 D N 1.944 122.572 120.400 0.380 0.000 2.317 68 D HA 0.376 5.016 4.640 -0.000 0.000 0.234 68 D C -1.536 174.964 176.300 0.334 0.000 1.112 68 D CA -2.552 51.563 54.000 0.192 0.000 0.840 68 D CB 2.095 42.983 40.800 0.146 0.000 1.078 68 D HN 0.038 nan 8.370 nan 0.000 0.486 69 P HA -0.133 nan 4.420 nan 0.000 0.217 69 P C 0.774 178.169 177.300 0.157 0.000 1.148 69 P CA 0.962 64.163 63.100 0.169 0.000 0.828 69 P CB 0.322 31.944 31.700 -0.129 0.000 0.783 70 N N -0.328 118.410 118.700 0.064 0.000 2.094 70 N HA -0.174 4.566 4.740 -0.000 0.000 0.191 70 N C 1.400 176.907 175.510 -0.005 0.000 1.023 70 N CA 1.248 54.311 53.050 0.022 0.000 0.857 70 N CB -0.626 37.859 38.487 -0.003 0.000 1.013 70 N HN 0.308 nan 8.380 nan 0.000 0.426 71 E N -1.430 118.757 120.200 -0.022 0.000 2.482 71 E HA -0.019 4.331 4.350 -0.000 0.000 0.196 71 E C -0.327 175.929 176.600 -0.572 0.000 1.047 71 E CA 0.460 56.690 56.400 -0.282 0.000 0.869 71 E CB 0.195 29.687 29.700 -0.346 0.000 0.836 71 E HN 0.513 nan 8.360 nan 0.000 0.520 72 Y N -0.838 119.495 120.300 0.055 0.000 2.685 72 Y HA 0.311 4.861 4.550 -0.000 0.000 0.284 72 Y C 0.740 176.656 175.900 0.026 0.000 0.944 72 Y CA -0.541 57.566 58.100 0.012 0.000 1.107 72 Y CB 1.092 39.531 38.460 -0.035 0.000 1.188 72 Y HN -0.015 nan 8.280 nan 0.000 0.635 73 G N 1.571 110.432 108.800 0.100 0.000 2.323 73 G HA2 -0.432 3.528 3.960 -0.000 0.000 0.292 73 G HA3 -0.432 3.528 3.960 -0.000 0.000 0.292 73 G C 0.411 175.363 174.900 0.087 0.000 1.040 73 G CA 0.800 45.942 45.100 0.071 0.000 0.942 73 G HN 0.829 nan 8.290 nan 0.000 0.506 74 N N -1.956 116.802 118.700 0.097 0.000 2.721 74 N HA -0.195 4.545 4.740 -0.000 0.000 0.249 74 N C 0.513 176.094 175.510 0.117 0.000 1.072 74 N CA 0.907 54.003 53.050 0.077 0.000 0.710 74 N CB -0.802 37.703 38.487 0.031 0.000 0.993 74 N HN 0.777 nan 8.380 nan 0.000 0.547 75 I N 0.036 120.734 120.570 0.212 0.000 2.588 75 I HA 0.030 4.200 4.170 -0.000 0.000 0.283 75 I C 1.772 178.127 176.117 0.398 0.000 1.119 75 I CA 0.647 62.114 61.300 0.279 0.000 1.419 75 I CB 1.002 39.154 38.000 0.254 0.000 1.394 75 I HN 0.343 nan 8.210 nan 0.000 0.562 76 T N -0.542 114.209 114.554 0.329 0.000 2.958 76 T HA 0.237 4.587 4.350 -0.000 0.000 0.256 76 T C -0.188 174.739 174.700 0.378 0.000 0.983 76 T CA -0.253 61.997 62.100 0.249 0.000 0.924 76 T CB 0.160 69.097 68.868 0.115 0.000 1.136 76 T HN 0.665 nan 8.240 nan 0.000 0.506 77 D N 0.993 121.667 120.400 0.457 0.000 2.665 77 D HA 0.553 5.193 4.640 -0.000 0.000 0.287 77 D C -1.034 175.530 176.300 0.440 0.000 1.266 77 D CA -1.094 53.165 54.000 0.432 0.000 0.830 77 D CB 0.629 41.509 40.800 0.132 0.000 1.356 77 D HN 0.355 nan 8.370 nan 0.000 0.437 78 F N -2.817 117.234 119.950 0.167 0.000 2.654 78 F HA 0.782 5.309 4.527 -0.000 0.000 0.308 78 F C -0.740 175.096 175.800 0.060 0.000 1.108 78 F CA -1.299 56.741 58.000 0.067 0.000 0.957 78 F CB 1.320 40.310 39.000 -0.017 0.000 1.309 78 F HN 0.096 nan 8.300 nan 0.000 0.446 79 R N 1.026 121.625 120.500 0.164 0.000 2.441 79 R HA 0.705 5.045 4.340 -0.000 0.000 0.284 79 R C -0.544 175.888 176.300 0.220 0.000 1.070 79 R CA -0.171 55.981 56.100 0.086 0.000 1.047 79 R CB 1.366 31.713 30.300 0.079 0.000 1.016 79 R HN 0.891 nan 8.270 nan 0.000 0.477 80 T N 0.227 114.854 114.554 0.122 0.000 2.889 80 T HA 0.265 4.615 4.350 -0.000 0.000 0.315 80 T C -0.908 173.811 174.700 0.031 0.000 1.291 80 T CA -0.578 61.623 62.100 0.170 0.000 1.028 80 T CB 1.156 70.250 68.868 0.378 0.000 1.235 80 T HN 0.508 nan 8.240 nan 0.000 0.491 81 S N 1.963 117.663 115.700 -0.001 0.000 2.558 81 S HA 0.358 4.828 4.470 -0.000 0.000 0.288 81 S C 1.772 176.296 174.600 -0.127 0.000 1.318 81 S CA 0.307 58.475 58.200 -0.052 0.000 1.056 81 S CB 0.248 63.416 63.200 -0.053 0.000 0.853 81 S HN 0.934 nan 8.310 nan 0.000 0.505 82 A N 4.938 127.646 122.820 -0.187 0.000 1.986 82 A HA -0.004 4.316 4.320 -0.000 0.000 0.220 82 A C 2.366 179.819 177.584 -0.217 0.000 1.171 82 A CA 2.013 53.847 52.037 -0.337 0.000 0.640 82 A CB -1.344 17.339 19.000 -0.527 0.000 0.811 82 A HN 1.290 nan 8.150 nan 0.000 0.451 83 A N -0.223 122.506 122.820 -0.152 0.000 2.067 83 A HA -0.106 4.214 4.320 -0.000 0.000 0.219 83 A C 1.540 179.035 177.584 -0.147 0.000 1.158 83 A CA 1.636 53.600 52.037 -0.122 0.000 0.661 83 A CB -0.466 18.482 19.000 -0.087 0.000 0.801 83 A HN 0.440 nan 8.150 nan 0.000 0.452 84 D N -0.264 120.006 120.400 -0.217 0.000 2.310 84 D HA 0.045 4.685 4.640 -0.000 0.000 0.212 84 D C 0.874 176.937 176.300 -0.394 0.000 0.965 84 D CA 1.159 54.913 54.000 -0.410 0.000 0.879 84 D CB -0.143 40.284 40.800 -0.622 0.000 0.921 84 D HN 0.755 nan 8.370 nan 0.000 0.510 85 I N -5.273 115.209 120.570 -0.147 0.000 3.174 85 I HA 0.478 4.648 4.170 -0.000 0.000 0.313 85 I C -0.916 175.301 176.117 0.167 0.000 1.155 85 I CA -1.582 59.760 61.300 0.070 0.000 0.977 85 I CB 1.712 39.814 38.000 0.170 0.000 1.248 85 I HN -0.227 nan 8.210 nan 0.000 0.453 86 W N 3.618 125.006 121.300 0.148 0.000 2.216 86 W HA 0.544 5.204 4.660 -0.000 0.000 0.326 86 W C -0.353 176.201 176.519 0.058 0.000 1.319 86 W CA 0.611 58.037 57.345 0.136 0.000 1.213 86 W CB 0.955 30.608 29.460 0.322 0.000 1.171 86 W HN 0.761 nan 8.180 nan 0.000 0.557 87 T N 4.809 118.833 114.554 -0.883 0.000 2.893 87 T HA 0.569 4.919 4.350 -0.000 0.000 0.291 87 T C -2.633 170.958 174.700 -1.849 0.000 1.028 87 T CA -2.229 59.202 62.100 -1.116 0.000 0.995 87 T CB 1.712 70.281 68.868 -0.499 0.000 1.051 87 T HN 0.320 nan 8.240 nan 0.000 0.470 88 P HA 0.223 nan 4.420 nan 0.000 0.275 88 P C -0.328 176.737 177.300 -0.392 0.000 1.228 88 P CA -0.200 62.310 63.100 -0.984 0.000 0.786 88 P CB 0.567 31.954 31.700 -0.522 0.000 0.927 89 D N 2.829 123.155 120.400 -0.124 0.000 3.085 89 D HA 0.049 4.689 4.640 -0.000 0.000 0.243 89 D C 0.127 176.511 176.300 0.140 0.000 1.232 89 D CA -0.278 53.741 54.000 0.031 0.000 0.913 89 D CB -0.485 40.394 40.800 0.132 0.000 1.108 89 D HN 0.084 nan 8.370 nan 0.000 0.468 90 I N 1.371 122.013 120.570 0.119 0.000 2.517 90 I HA 0.110 4.280 4.170 -0.000 0.000 0.285 90 I C 0.521 176.804 176.117 0.277 0.000 1.106 90 I CA 0.223 61.655 61.300 0.219 0.000 1.402 90 I CB 0.327 38.450 38.000 0.206 0.000 1.399 90 I HN 0.024 nan 8.210 nan 0.000 0.535 91 T N 5.065 119.822 114.554 0.338 0.000 2.893 91 T HA 0.621 4.971 4.350 -0.000 0.000 0.293 91 T C -0.035 174.826 174.700 0.269 0.000 1.027 91 T CA -0.619 61.658 62.100 0.295 0.000 0.988 91 T CB 2.066 71.106 68.868 0.287 0.000 1.043 91 T HN 0.671 nan 8.240 nan 0.000 0.461 92 A N 1.463 124.342 122.820 0.098 0.000 2.409 92 A HA 0.406 4.726 4.320 -0.000 0.000 0.262 92 A C 0.525 178.092 177.584 -0.028 0.000 1.113 92 A CA -0.324 51.539 52.037 -0.290 0.000 0.790 92 A CB -0.109 18.651 19.000 -0.401 0.000 1.046 92 A HN 1.058 nan 8.150 nan 0.000 0.496 93 Y N 2.629 122.843 120.300 -0.144 0.000 2.314 93 Y HA -0.083 4.467 4.550 0.000 0.000 0.293 93 Y C 1.894 177.825 175.900 0.051 0.000 1.129 93 Y CA 2.055 60.179 58.100 0.040 0.000 1.201 93 Y CB 0.334 38.786 38.460 -0.014 0.000 0.999 93 Y HN 0.638 nan 8.280 nan 0.000 0.541 94 S N -0.520 115.189 115.700 0.015 0.000 2.711 94 S HA 0.227 4.697 4.470 -0.000 0.000 0.247 94 S C 0.193 174.826 174.600 0.055 0.000 1.079 94 S CA -0.227 57.988 58.200 0.024 0.000 1.050 94 S CB -0.672 62.619 63.200 0.152 0.000 0.885 94 S HN 0.324 nan 8.310 nan 0.000 0.498 95 S N 1.503 117.209 115.700 0.009 0.000 2.579 95 S HA 0.292 4.762 4.470 -0.000 0.000 0.275 95 S C 1.053 175.660 174.600 0.011 0.000 1.345 95 S CA 0.383 58.610 58.200 0.045 0.000 1.031 95 S CB 0.883 64.092 63.200 0.015 0.000 0.892 95 S HN 0.616 nan 8.310 nan 0.000 0.529 96 T N -0.805 113.763 114.554 0.024 0.000 2.975 96 T HA 0.372 4.722 4.350 -0.000 0.000 0.257 96 T C 0.443 175.137 174.700 -0.011 0.000 1.003 96 T CA -0.521 61.575 62.100 -0.006 0.000 0.932 96 T CB 0.026 68.887 68.868 -0.012 0.000 1.087 96 T HN 0.575 nan 8.240 nan 0.000 0.512 97 R N 1.351 121.852 120.500 0.003 0.000 2.808 97 R HA 0.583 4.923 4.340 -0.000 0.000 0.272 97 R C -3.236 173.061 176.300 -0.004 0.000 0.995 97 R CA -2.339 53.759 56.100 -0.003 0.000 0.917 97 R CB 0.218 30.524 30.300 0.010 0.000 1.217 97 R HN 0.071 nan 8.270 nan 0.000 0.471 98 P HA 0.056 nan 4.420 nan 0.000 0.268 98 P C -0.118 177.189 177.300 0.011 0.000 1.205 98 P CA -0.300 62.789 63.100 -0.019 0.000 0.771 98 P CB 0.429 32.111 31.700 -0.030 0.000 0.858 99 V N 3.867 123.797 119.914 0.027 0.000 2.788 99 V HA -0.085 4.035 4.120 -0.000 0.000 0.307 99 V C 0.734 176.842 176.094 0.023 0.000 1.069 99 V CA 0.669 63.001 62.300 0.054 0.000 1.173 99 V CB -0.167 31.708 31.823 0.086 0.000 0.925 99 V HN 0.517 nan 8.190 nan 0.000 0.492 100 Q N 2.931 122.741 119.800 0.016 0.000 2.325 100 Q HA 0.468 4.808 4.340 -0.000 0.000 0.262 100 Q C -0.953 175.031 176.000 -0.027 0.000 0.968 100 Q CA -0.606 55.194 55.803 -0.005 0.000 0.877 100 Q CB 2.145 30.881 28.738 -0.003 0.000 1.253 100 Q HN 0.610 nan 8.270 nan 0.000 0.448 101 V N 4.929 124.827 119.914 -0.026 0.000 2.461 101 V HA 0.096 4.216 4.120 -0.000 0.000 0.275 101 V C 0.757 176.822 176.094 -0.047 0.000 1.047 101 V CA 0.136 62.410 62.300 -0.042 0.000 0.955 101 V CB 0.852 32.663 31.823 -0.019 0.000 0.988 101 V HN 0.796 nan 8.190 nan 0.000 0.471 102 L N 3.894 125.075 121.223 -0.070 0.000 2.693 102 L HA 0.256 4.596 4.340 -0.000 0.000 0.235 102 L C 0.770 177.603 176.870 -0.062 0.000 1.127 102 L CA 0.207 55.011 54.840 -0.060 0.000 0.914 102 L CB 0.405 42.426 42.059 -0.063 0.000 1.193 102 L HN 0.783 nan 8.230 nan 0.000 0.502 103 S N -1.689 113.966 115.700 -0.075 0.000 2.599 103 S HA 0.674 5.144 4.470 -0.000 0.000 0.287 103 S C -2.870 171.706 174.600 -0.041 0.000 1.105 103 S CA -1.561 56.593 58.200 -0.078 0.000 0.899 103 S CB 1.798 64.915 63.200 -0.139 0.000 1.100 103 S HN -0.255 nan 8.310 nan 0.000 0.482 104 P HA 0.137 nan 4.420 nan 0.000 0.265 104 P C -0.853 176.494 177.300 0.079 0.000 1.187 104 P CA 0.086 63.196 63.100 0.017 0.000 0.766 104 P CB 0.186 31.892 31.700 0.010 0.000 0.820 105 Q N 2.787 122.659 119.800 0.121 0.000 2.655 105 Q HA 0.401 4.741 4.340 -0.000 0.000 0.228 105 Q C -0.267 175.837 176.000 0.172 0.000 1.186 105 Q CA 0.169 56.128 55.803 0.261 0.000 1.004 105 Q CB -0.004 28.855 28.738 0.202 0.000 1.242 105 Q HN 0.468 nan 8.270 nan 0.000 0.558 106 I N 0.543 121.264 120.570 0.252 0.000 2.533 106 I HA 0.673 4.843 4.170 -0.000 0.000 0.290 106 I C -0.447 175.777 176.117 0.178 0.000 1.056 106 I CA -0.976 60.392 61.300 0.113 0.000 1.057 106 I CB 2.151 40.194 38.000 0.072 0.000 1.240 106 I HN 0.297 nan 8.210 nan 0.000 0.423 107 A N 5.364 128.192 122.820 0.013 0.000 2.346 107 A HA 0.927 5.247 4.320 -0.000 0.000 0.313 107 A C -1.050 176.483 177.584 -0.085 0.000 1.140 107 A CA -0.621 51.414 52.037 -0.002 0.000 0.826 107 A CB 1.742 20.629 19.000 -0.188 0.000 1.332 107 A HN 0.400 nan 8.150 nan 0.000 0.457 108 V N 0.961 120.791 119.914 -0.140 0.000 2.409 108 V HA 0.442 4.562 4.120 -0.000 0.000 0.291 108 V C -0.570 175.329 176.094 -0.324 0.000 1.020 108 V CA -0.482 61.689 62.300 -0.216 0.000 0.848 108 V CB 1.370 33.113 31.823 -0.134 0.000 0.990 108 V HN 0.618 nan 8.190 nan 0.000 0.430 109 V N 4.091 123.695 119.914 -0.517 0.000 2.394 109 V HA 0.504 4.624 4.120 -0.000 0.000 0.282 109 V C 0.419 176.376 176.094 -0.228 0.000 1.031 109 V CA -0.220 61.808 62.300 -0.454 0.000 0.881 109 V CB 1.826 33.267 31.823 -0.638 0.000 0.982 109 V HN 0.936 nan 8.190 nan 0.000 0.451 110 T N 2.457 116.912 114.554 -0.166 0.000 2.943 110 T HA 0.289 4.639 4.350 -0.000 0.000 0.284 110 T C 1.143 175.530 174.700 -0.522 0.000 1.015 110 T CA -0.075 61.904 62.100 -0.201 0.000 1.042 110 T CB 1.100 69.811 68.868 -0.262 0.000 1.055 110 T HN 0.985 nan 8.240 nan 0.000 0.500 111 H N 0.464 118.959 119.070 -0.958 0.000 2.489 111 H HA -0.052 4.504 4.556 -0.000 0.000 0.293 111 H C 1.337 176.170 175.328 -0.826 0.000 1.066 111 H CA 1.614 56.603 56.048 -1.764 0.000 1.305 111 H CB -0.146 28.660 29.762 -1.594 0.000 1.386 111 H HN 0.536 nan 8.280 nan 0.000 0.551 112 D N -0.113 119.709 120.400 -0.964 0.000 2.336 112 D HA 0.055 4.695 4.640 -0.000 0.000 0.229 112 D C 1.653 177.769 176.300 -0.306 0.000 1.061 112 D CA 0.557 54.230 54.000 -0.545 0.000 0.875 112 D CB -0.495 39.995 40.800 -0.517 0.000 0.904 112 D HN 0.673 nan 8.370 nan 0.000 0.525 113 G N 0.297 108.936 108.800 -0.268 0.000 2.176 113 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.253 113 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.253 113 G C 0.350 175.155 174.900 -0.159 0.000 0.979 113 G CA 0.376 45.403 45.100 -0.121 0.000 0.641 113 G HN 0.794 nan 8.290 nan 0.000 0.530 114 S N -0.615 114.945 115.700 -0.232 0.000 2.584 114 S HA 0.740 5.210 4.470 -0.000 0.000 0.273 114 S C -0.023 174.362 174.600 -0.359 0.000 1.311 114 S CA -0.170 57.867 58.200 -0.272 0.000 1.034 114 S CB 2.694 65.749 63.200 -0.241 0.000 0.939 114 S HN 1.091 nan 8.310 nan 0.000 0.513 115 V N 3.576 123.145 119.914 -0.574 0.000 2.735 115 V HA 0.585 4.705 4.120 -0.000 0.000 0.310 115 V C -0.347 175.317 176.094 -0.716 0.000 1.061 115 V CA -0.734 61.124 62.300 -0.737 0.000 0.913 115 V CB 1.758 32.869 31.823 -1.186 0.000 1.005 115 V HN 1.040 nan 8.190 nan 0.000 0.428 116 M N 4.716 124.047 119.600 -0.448 0.000 2.395 116 M HA 0.736 5.216 4.480 -0.000 0.000 0.307 116 M C -2.246 174.013 176.300 -0.068 0.000 1.091 116 M CA -0.538 54.606 55.300 -0.260 0.000 0.919 116 M CB 2.023 34.526 32.600 -0.161 0.000 1.662 116 M HN 0.649 nan 8.290 nan 0.000 0.440 117 F N 6.242 126.092 119.950 -0.166 0.000 2.573 117 F HA 0.591 5.118 4.527 -0.000 0.000 0.316 117 F C -1.765 174.009 175.800 -0.042 0.000 1.148 117 F CA -1.092 56.871 58.000 -0.061 0.000 0.940 117 F CB 1.385 40.432 39.000 0.079 0.000 1.214 117 F HN 0.487 nan 8.300 nan 0.000 0.448 118 I N 8.015 128.338 120.570 -0.413 0.000 2.862 118 I HA 0.244 4.414 4.170 -0.000 0.000 0.285 118 I C -2.533 173.235 176.117 -0.582 0.000 1.339 118 I CA -1.515 59.526 61.300 -0.431 0.000 1.002 118 I CB 0.924 38.750 38.000 -0.290 0.000 1.618 118 I HN 0.285 nan 8.210 nan 0.000 0.593 119 P HA 0.298 nan 4.420 nan 0.000 0.280 119 P C -0.353 176.749 177.300 -0.331 0.000 1.244 119 P CA -0.081 62.675 63.100 -0.574 0.000 0.784 119 P CB 1.765 33.089 31.700 -0.628 0.000 0.913 120 A N 3.831 126.497 122.820 -0.256 0.000 2.310 120 A HA 0.520 4.840 4.320 -0.000 0.000 0.299 120 A C -0.167 177.282 177.584 -0.225 0.000 1.147 120 A CA -0.294 51.648 52.037 -0.158 0.000 0.818 120 A CB 0.487 19.450 19.000 -0.061 0.000 1.096 120 A HN 0.613 nan 8.150 nan 0.000 0.495 121 Q N 0.349 119.923 119.800 -0.377 0.000 2.377 121 Q HA 0.413 4.753 4.340 -0.000 0.000 0.279 121 Q C -0.932 174.866 176.000 -0.337 0.000 1.049 121 Q CA -0.696 54.884 55.803 -0.372 0.000 0.825 121 Q CB 2.809 31.272 28.738 -0.457 0.000 1.401 121 Q HN 0.775 nan 8.270 nan 0.000 0.404 122 R N 1.913 122.348 120.500 -0.109 0.000 2.294 122 R HA 0.578 4.918 4.340 -0.000 0.000 0.319 122 R C -1.606 174.765 176.300 0.118 0.000 0.984 122 R CA -0.588 55.524 56.100 0.019 0.000 0.861 122 R CB 0.778 31.092 30.300 0.023 0.000 1.104 122 R HN 0.550 nan 8.270 nan 0.000 0.451 123 L N 2.670 124.049 121.223 0.260 0.000 2.381 123 L HA 0.428 4.768 4.340 -0.000 0.000 0.274 123 L C -1.199 175.836 176.870 0.275 0.000 0.988 123 L CA -0.027 54.996 54.840 0.305 0.000 0.824 123 L CB 2.400 44.750 42.059 0.486 0.000 1.263 123 L HN 0.500 nan 8.230 nan 0.000 0.410 124 S N 5.194 121.009 115.700 0.191 0.000 2.457 124 S HA 0.747 5.217 4.470 -0.000 0.000 0.289 124 S C -0.720 173.999 174.600 0.198 0.000 1.163 124 S CA -0.316 57.968 58.200 0.140 0.000 1.078 124 S CB 0.355 63.585 63.200 0.049 0.000 0.987 124 S HN 0.518 nan 8.310 nan 0.000 0.482 125 F N 0.134 120.079 119.950 -0.008 0.000 2.650 125 F HA 0.700 5.227 4.527 -0.000 0.000 0.320 125 F C -0.828 174.959 175.800 -0.022 0.000 1.091 125 F CA -1.664 56.319 58.000 -0.028 0.000 0.962 125 F CB 0.957 39.925 39.000 -0.054 0.000 1.363 125 F HN 0.271 nan 8.300 nan 0.000 0.482 126 M N 2.841 122.441 119.600 0.002 0.000 2.217 126 M HA 0.376 4.856 4.480 -0.000 0.000 0.352 126 M C -0.838 175.358 176.300 -0.173 0.000 1.376 126 M CA 0.017 55.265 55.300 -0.086 0.000 1.107 126 M CB 0.631 33.253 32.600 0.036 0.000 1.723 126 M HN 0.726 nan 8.290 nan 0.000 0.461 127 c N 3.838 122.293 118.600 -0.242 0.000 3.008 127 c HA 0.207 4.777 4.570 -0.000 0.000 0.405 127 c C -1.247 172.778 174.090 -0.109 0.000 1.046 127 c CA -1.013 55.193 56.329 -0.205 0.000 1.249 127 c CB 0.911 43.104 42.510 -0.528 0.000 1.656 127 c HN 0.892 nan 8.230 nan 0.000 0.517 128 D N 7.051 127.428 120.400 -0.038 0.000 2.352 128 D HA 0.323 4.963 4.640 -0.000 0.000 0.245 128 D C -1.203 175.085 176.300 -0.021 0.000 1.224 128 D CA -1.619 52.365 54.000 -0.028 0.000 0.879 128 D CB 1.446 42.235 40.800 -0.018 0.000 1.057 128 D HN 0.537 nan 8.370 nan 0.000 0.491 129 P HA 0.038 nan 4.420 nan 0.000 0.255 129 P C -0.125 177.130 177.300 -0.074 0.000 1.357 129 P CA -0.241 62.843 63.100 -0.026 0.000 0.839 129 P CB -0.201 31.520 31.700 0.035 0.000 1.356 130 T N 0.860 115.381 114.554 -0.056 0.000 2.866 130 T HA 0.271 4.621 4.350 -0.000 0.000 0.293 130 T C 1.526 176.172 174.700 -0.089 0.000 1.005 130 T CA 1.662 63.729 62.100 -0.054 0.000 1.162 130 T CB -0.162 68.683 68.868 -0.038 0.000 0.968 130 T HN 0.403 nan 8.240 nan 0.000 0.530 131 G N 2.143 110.897 108.800 -0.076 0.000 2.194 131 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.236 131 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.236 131 G C 1.072 175.901 174.900 -0.117 0.000 0.987 131 G CA 0.171 45.217 45.100 -0.091 0.000 0.635 131 G HN 0.678 nan 8.290 nan 0.000 0.520 132 V N 2.235 122.068 119.914 -0.136 0.000 2.594 132 V HA -0.002 4.118 4.120 -0.000 0.000 0.253 132 V C 1.971 178.067 176.094 0.003 0.000 1.069 132 V CA 2.658 64.879 62.300 -0.132 0.000 1.082 132 V CB -0.178 31.594 31.823 -0.084 0.000 0.680 132 V HN 0.665 nan 8.190 nan 0.000 0.469 133 D N 0.222 120.629 120.400 0.013 0.000 2.676 133 D HA 0.088 4.728 4.640 -0.000 0.000 0.239 133 D C 0.321 176.622 176.300 0.002 0.000 1.213 133 D CA 0.673 54.688 54.000 0.024 0.000 0.835 133 D CB -0.130 40.687 40.800 0.027 0.000 1.009 133 D HN 0.580 nan 8.370 nan 0.000 0.479 134 S N -2.046 113.646 115.700 -0.014 0.000 2.607 134 S HA 0.272 4.742 4.470 -0.000 0.000 0.273 134 S C 0.712 175.299 174.600 -0.022 0.000 1.148 134 S CA -0.852 57.337 58.200 -0.019 0.000 0.833 134 S CB 2.195 65.378 63.200 -0.027 0.000 1.130 134 S HN -0.035 nan 8.310 nan 0.000 0.470 135 E N 0.336 120.525 120.200 -0.017 0.000 2.160 135 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 135 E C 1.061 177.647 176.600 -0.024 0.000 0.991 135 E CA 1.761 58.152 56.400 -0.015 0.000 0.810 135 E CB -0.078 29.616 29.700 -0.012 0.000 0.742 135 E HN 0.695 nan 8.360 nan 0.000 0.466 136 E N -0.294 119.885 120.200 -0.035 0.000 2.158 136 E HA 0.140 4.490 4.350 -0.000 0.000 0.191 136 E C 0.862 177.419 176.600 -0.072 0.000 0.982 136 E CA 0.742 57.115 56.400 -0.045 0.000 0.823 136 E CB -0.025 29.649 29.700 -0.044 0.000 0.766 136 E HN 0.390 nan 8.360 nan 0.000 0.468 137 G N 0.016 108.758 108.800 -0.096 0.000 2.760 137 G HA2 0.031 3.991 3.960 -0.000 0.000 0.246 137 G HA3 0.031 3.991 3.960 -0.000 0.000 0.246 137 G C -0.217 174.523 174.900 -0.267 0.000 1.359 137 G CA -0.589 44.404 45.100 -0.178 0.000 0.861 137 G HN 0.553 nan 8.290 nan 0.000 0.541 138 A N -0.929 121.573 122.820 -0.530 0.000 2.294 138 A HA 0.958 5.278 4.320 -0.000 0.000 0.330 138 A C 0.311 177.623 177.584 -0.452 0.000 1.133 138 A CA 0.578 52.285 52.037 -0.550 0.000 0.836 138 A CB 1.588 20.113 19.000 -0.791 0.000 1.190 138 A HN 1.645 nan 8.150 nan 0.000 0.492 139 T N 0.316 114.762 114.554 -0.179 0.000 2.848 139 T HA 0.565 4.915 4.350 -0.000 0.000 0.285 139 T C -0.962 173.806 174.700 0.113 0.000 0.995 139 T CA -0.194 61.908 62.100 0.002 0.000 0.970 139 T CB 0.833 69.700 68.868 -0.002 0.000 0.976 139 T HN 0.756 nan 8.240 nan 0.000 0.441 140 c N 2.108 120.851 118.600 0.238 0.000 3.090 140 c HA 0.983 5.553 4.570 -0.000 0.000 0.305 140 c C -0.403 173.816 174.090 0.215 0.000 1.292 140 c CA -0.624 55.870 56.329 0.276 0.000 1.482 140 c CB 1.426 44.196 42.510 0.433 0.000 1.897 140 c HN 1.089 nan 8.230 nan 0.000 0.469 141 A N 0.865 123.803 122.820 0.196 0.000 2.475 141 A HA 0.904 5.224 4.320 -0.000 0.000 0.301 141 A C -1.486 176.082 177.584 -0.026 0.000 1.059 141 A CA -0.492 51.571 52.037 0.042 0.000 0.710 141 A CB 1.688 20.704 19.000 0.027 0.000 1.288 141 A HN 1.533 nan 8.150 nan 0.000 0.408 142 V N 2.676 122.441 119.914 -0.248 0.000 2.711 142 V HA 0.601 4.721 4.120 -0.000 0.000 0.304 142 V C -1.061 174.802 176.094 -0.385 0.000 1.097 142 V CA -0.710 61.357 62.300 -0.389 0.000 0.906 142 V CB 1.953 33.245 31.823 -0.886 0.000 1.015 142 V HN 1.064 nan 8.190 nan 0.000 0.427 143 K N 5.382 125.607 120.400 -0.291 0.000 2.123 143 K HA 0.758 5.078 4.320 -0.000 0.000 0.259 143 K C -1.479 174.942 176.600 -0.298 0.000 0.960 143 K CA -0.492 55.695 56.287 -0.167 0.000 0.872 143 K CB 1.800 34.262 32.500 -0.064 0.000 1.079 143 K HN 0.419 nan 8.250 nan 0.000 0.440 144 F N 0.138 120.118 119.950 0.051 0.000 2.520 144 F HA 0.644 5.171 4.527 -0.000 0.000 0.322 144 F C 0.467 176.369 175.800 0.171 0.000 1.103 144 F CA -0.298 57.791 58.000 0.147 0.000 0.926 144 F CB 2.804 41.954 39.000 0.250 0.000 1.154 144 F HN 0.878 nan 8.300 nan 0.000 0.453 145 G N 0.293 109.303 108.800 0.349 0.000 2.559 145 G HA2 0.386 4.346 3.960 -0.000 0.000 0.291 145 G HA3 0.386 4.346 3.960 -0.000 0.000 0.291 145 G C -1.660 173.409 174.900 0.281 0.000 1.424 145 G CA -0.913 44.348 45.100 0.270 0.000 0.786 145 G HN 0.576 nan 8.290 nan 0.000 0.485 146 S N -0.198 115.660 115.700 0.263 0.000 2.533 146 S HA 0.103 4.573 4.470 -0.000 0.000 0.282 146 S C 1.066 175.860 174.600 0.323 0.000 1.304 146 S CA -0.160 58.226 58.200 0.311 0.000 1.063 146 S CB 0.188 63.592 63.200 0.340 0.000 0.881 146 S HN 0.563 nan 8.310 nan 0.000 0.493 147 W N 4.694 126.071 121.300 0.128 0.000 2.381 147 W HA -0.072 4.588 4.660 -0.000 0.000 0.301 147 W C 1.419 177.971 176.519 0.055 0.000 1.205 147 W CA 1.844 59.212 57.345 0.037 0.000 1.285 147 W CB -0.089 29.369 29.460 -0.005 0.000 1.133 147 W HN 0.736 nan 8.180 nan 0.000 0.521 148 V N -3.334 116.698 119.914 0.198 0.000 3.645 148 V HA 0.227 4.347 4.120 -0.000 0.000 0.275 148 V C -0.504 175.575 176.094 -0.025 0.000 1.356 148 V CA -0.090 62.228 62.300 0.029 0.000 1.051 148 V CB -0.897 30.860 31.823 -0.110 0.000 0.828 148 V HN -0.037 nan 8.190 nan 0.000 0.441 149 Y N 2.608 123.031 120.300 0.205 0.000 2.328 149 Y HA 0.697 5.247 4.550 -0.000 0.000 0.337 149 Y C 1.089 176.724 175.900 -0.443 0.000 1.008 149 Y CA -0.182 57.908 58.100 -0.017 0.000 1.129 149 Y CB 1.590 40.074 38.460 0.040 0.000 1.185 149 Y HN 0.298 nan 8.280 nan 0.000 0.476 150 S N 0.876 116.182 115.700 -0.658 0.000 2.641 150 S HA 0.276 4.746 4.470 -0.000 0.000 0.261 150 S C 1.602 175.849 174.600 -0.589 0.000 1.257 150 S CA -0.241 57.212 58.200 -1.244 0.000 0.983 150 S CB 0.872 63.524 63.200 -0.913 0.000 0.990 150 S HN 0.919 nan 8.310 nan 0.000 0.572 151 G N -0.227 108.190 108.800 -0.639 0.000 2.499 151 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.221 151 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.221 151 G C 0.664 175.390 174.900 -0.289 0.000 1.109 151 G CA 0.525 45.363 45.100 -0.437 0.000 0.749 151 G HN 0.629 nan 8.290 nan 0.000 0.568 152 F N 0.367 120.255 119.950 -0.103 0.000 2.780 152 F HA 0.271 4.798 4.527 -0.000 0.000 0.299 152 F C 2.285 178.058 175.800 -0.046 0.000 1.146 152 F CA 0.356 58.322 58.000 -0.057 0.000 1.428 152 F CB 0.141 39.116 39.000 -0.042 0.000 1.115 152 F HN 0.233 nan 8.300 nan 0.000 0.583 153 E N -0.598 119.650 120.200 0.080 0.000 2.357 153 E HA 0.312 4.662 4.350 -0.000 0.000 0.202 153 E C 0.179 176.739 176.600 -0.066 0.000 0.855 153 E CA 0.267 56.685 56.400 0.030 0.000 1.048 153 E CB 0.922 30.711 29.700 0.148 0.000 1.037 153 E HN 0.084 nan 8.360 nan 0.000 0.499 154 I N 1.815 122.360 120.570 -0.042 0.000 2.439 154 I HA 0.246 4.416 4.170 -0.000 0.000 0.285 154 I C -1.072 175.038 176.117 -0.012 0.000 1.021 154 I CA -0.788 60.496 61.300 -0.027 0.000 1.091 154 I CB 1.633 39.647 38.000 0.023 0.000 1.242 154 I HN -0.007 nan 8.210 nan 0.000 0.439 155 D N 6.589 126.993 120.400 0.007 0.000 2.277 155 D HA 0.632 5.272 4.640 -0.000 0.000 0.250 155 D C -0.915 175.415 176.300 0.050 0.000 1.032 155 D CA -0.098 53.912 54.000 0.016 0.000 0.947 155 D CB 1.619 42.431 40.800 0.020 0.000 1.159 155 D HN 0.271 nan 8.370 nan 0.000 0.460 156 L N 1.656 122.912 121.223 0.055 0.000 2.354 156 L HA 0.558 4.898 4.340 -0.000 0.000 0.269 156 L C 0.011 176.921 176.870 0.067 0.000 1.005 156 L CA -0.903 53.984 54.840 0.078 0.000 0.819 156 L CB 1.968 44.086 42.059 0.099 0.000 1.311 156 L HN 0.423 nan 8.230 nan 0.000 0.423 157 K N 0.013 120.455 120.400 0.070 0.000 2.509 157 K HA 0.763 5.083 4.320 -0.000 0.000 0.266 157 K C -1.196 175.438 176.600 0.057 0.000 0.987 157 K CA -0.680 55.642 56.287 0.058 0.000 0.868 157 K CB 2.346 34.874 32.500 0.048 0.000 1.421 157 K HN 0.570 nan 8.250 nan 0.000 0.444 158 T N -1.976 112.609 114.554 0.051 0.000 2.912 158 T HA 0.220 4.570 4.350 -0.000 0.000 0.288 158 T C 0.096 174.816 174.700 0.033 0.000 1.030 158 T CA -0.551 61.577 62.100 0.046 0.000 1.020 158 T CB 1.619 70.523 68.868 0.060 0.000 1.056 158 T HN 0.706 nan 8.240 nan 0.000 0.480 159 D N 0.124 120.539 120.400 0.024 0.000 2.305 159 D HA 0.133 4.773 4.640 -0.000 0.000 0.206 159 D C 0.500 176.813 176.300 0.021 0.000 0.974 159 D CA 0.729 54.740 54.000 0.018 0.000 0.871 159 D CB 0.475 41.281 40.800 0.009 0.000 0.947 159 D HN 0.758 nan 8.370 nan 0.000 0.516 160 T N -1.796 112.774 114.554 0.028 0.000 2.840 160 T HA 0.199 4.549 4.350 -0.000 0.000 0.317 160 T C -0.857 173.866 174.700 0.038 0.000 1.401 160 T CA -0.695 61.422 62.100 0.029 0.000 1.028 160 T CB 1.274 70.157 68.868 0.026 0.000 1.317 160 T HN -0.305 nan 8.240 nan 0.000 0.495 161 D N 1.153 121.573 120.400 0.033 0.000 2.347 161 D HA 0.101 4.741 4.640 -0.000 0.000 0.213 161 D C 0.390 176.712 176.300 0.036 0.000 0.985 161 D CA 0.729 54.751 54.000 0.036 0.000 0.879 161 D CB 0.286 41.102 40.800 0.026 0.000 0.919 161 D HN 0.322 nan 8.370 nan 0.000 0.526 162 Q N 0.769 120.588 119.800 0.033 0.000 2.294 162 Q HA 0.236 4.576 4.340 -0.000 0.000 0.257 162 Q C -0.172 175.853 176.000 0.041 0.000 0.955 162 Q CA -0.420 55.400 55.803 0.029 0.000 0.936 162 Q CB 1.751 30.502 28.738 0.022 0.000 1.188 162 Q HN -0.048 nan 8.270 nan 0.000 0.420 163 V N 2.783 122.720 119.914 0.039 0.000 2.655 163 V HA -0.056 4.064 4.120 -0.000 0.000 0.300 163 V C 0.602 176.719 176.094 0.039 0.000 1.044 163 V CA -0.178 62.154 62.300 0.054 0.000 1.095 163 V CB 0.800 32.641 31.823 0.031 0.000 0.952 163 V HN 0.631 nan 8.190 nan 0.000 0.485 164 D N 4.451 124.880 120.400 0.047 0.000 2.346 164 D HA 0.123 4.763 4.640 -0.000 0.000 0.260 164 D C 0.460 176.778 176.300 0.030 0.000 1.252 164 D CA 0.245 54.265 54.000 0.034 0.000 0.895 164 D CB 0.845 41.665 40.800 0.033 0.000 1.097 164 D HN 0.477 nan 8.370 nan 0.000 0.489 165 L N 2.872 124.114 121.223 0.033 0.000 2.769 165 L HA 0.018 4.358 4.340 -0.000 0.000 0.240 165 L C 2.065 178.983 176.870 0.081 0.000 1.163 165 L CA -0.089 54.782 54.840 0.053 0.000 0.962 165 L CB 0.102 42.163 42.059 0.003 0.000 1.258 165 L HN 0.315 nan 8.230 nan 0.000 0.513 166 S N -1.934 113.801 115.700 0.058 0.000 2.474 166 S HA -0.056 4.414 4.470 -0.000 0.000 0.235 166 S C 1.438 176.081 174.600 0.071 0.000 0.997 166 S CA 0.791 59.027 58.200 0.059 0.000 0.949 166 S CB -0.044 63.184 63.200 0.046 0.000 0.766 166 S HN 0.312 nan 8.310 nan 0.000 0.517 167 S N -0.177 115.565 115.700 0.069 0.000 2.650 167 S HA 0.305 4.775 4.470 -0.000 0.000 0.240 167 S C -0.229 174.421 174.600 0.084 0.000 1.007 167 S CA -0.744 57.492 58.200 0.060 0.000 0.984 167 S CB -0.235 62.973 63.200 0.013 0.000 0.910 167 S HN 0.608 nan 8.310 nan 0.000 0.509 168 Y N 3.019 123.331 120.300 0.019 0.000 2.620 168 Y HA 0.084 4.634 4.550 -0.000 0.000 0.330 168 Y C 0.179 176.142 175.900 0.105 0.000 1.186 168 Y CA -0.705 57.425 58.100 0.051 0.000 1.467 168 Y CB 0.088 38.572 38.460 0.039 0.000 1.262 168 Y HN 0.326 nan 8.280 nan 0.000 0.550 169 Y N 6.504 126.453 120.300 -0.585 0.000 2.745 169 Y HA 0.180 4.730 4.550 -0.000 0.000 0.335 169 Y C 0.919 176.718 175.900 -0.167 0.000 1.212 169 Y CA -0.372 57.525 58.100 -0.339 0.000 1.535 169 Y CB 0.422 38.661 38.460 -0.368 0.000 1.220 169 Y HN 0.776 nan 8.280 nan 0.000 0.531 170 A N 3.614 126.250 122.820 -0.307 0.000 2.067 170 A HA -0.062 4.258 4.320 -0.000 0.000 0.219 170 A C 1.664 178.979 177.584 -0.449 0.000 1.158 170 A CA 1.500 53.391 52.037 -0.243 0.000 0.661 170 A CB -0.271 18.662 19.000 -0.112 0.000 0.801 170 A HN 0.627 nan 8.150 nan 0.000 0.452 171 S N -0.178 114.883 115.700 -1.066 0.000 2.588 171 S HA 0.233 4.703 4.470 -0.000 0.000 0.245 171 S C 0.503 174.661 174.600 -0.736 0.000 1.021 171 S CA -0.047 57.677 58.200 -0.794 0.000 1.006 171 S CB -0.080 62.809 63.200 -0.518 0.000 0.830 171 S HN 0.506 nan 8.310 nan 0.000 0.468 172 S N 1.660 116.996 115.700 -0.607 0.000 2.576 172 S HA 0.112 4.582 4.470 -0.000 0.000 0.272 172 S C 1.393 175.976 174.600 -0.029 0.000 1.352 172 S CA -0.191 57.996 58.200 -0.022 0.000 1.021 172 S CB 0.424 63.690 63.200 0.110 0.000 0.887 172 S HN 0.215 nan 8.310 nan 0.000 0.542 173 K N 1.582 121.948 120.400 -0.056 0.000 2.283 173 K HA -0.007 4.313 4.320 -0.000 0.000 0.202 173 K C -0.465 175.812 176.600 -0.540 0.000 1.048 173 K CA 1.044 57.123 56.287 -0.346 0.000 0.948 173 K CB -0.234 31.943 32.500 -0.538 0.000 0.742 173 K HN 0.638 nan 8.250 nan 0.000 0.458 174 Y N 1.305 121.718 120.300 0.188 0.000 2.376 174 Y HA 0.186 4.736 4.550 -0.000 0.000 0.340 174 Y C 0.080 176.140 175.900 0.267 0.000 0.965 174 Y CA -1.562 56.685 58.100 0.244 0.000 1.078 174 Y CB 1.286 39.925 38.460 0.299 0.000 1.193 174 Y HN -0.013 nan 8.280 nan 0.000 0.452 175 E N 2.759 123.141 120.200 0.304 0.000 2.231 175 E HA 0.494 4.844 4.350 -0.000 0.000 0.277 175 E C -0.944 175.709 176.600 0.089 0.000 0.999 175 E CA -0.793 55.708 56.400 0.169 0.000 0.827 175 E CB 1.426 31.185 29.700 0.098 0.000 1.101 175 E HN 0.356 nan 8.360 nan 0.000 0.393 176 I N 4.166 124.650 120.570 -0.143 0.000 2.352 176 I HA 0.023 4.193 4.170 -0.000 0.000 0.290 176 I C 1.059 177.140 176.117 -0.060 0.000 1.036 176 I CA -0.250 60.954 61.300 -0.159 0.000 1.336 176 I CB 0.639 38.380 38.000 -0.432 0.000 1.407 176 I HN 0.807 nan 8.210 nan 0.000 0.497 177 L N 4.460 125.686 121.223 0.006 0.000 2.145 177 L HA 0.034 4.374 4.340 -0.000 0.000 0.201 177 L C 0.811 177.675 176.870 -0.010 0.000 1.075 177 L CA 0.722 55.563 54.840 0.001 0.000 0.773 177 L CB -0.223 41.842 42.059 0.010 0.000 0.936 177 L HN 0.786 nan 8.230 nan 0.000 0.451 178 S N -1.325 114.373 115.700 -0.003 0.000 2.588 178 S HA 0.801 5.271 4.470 -0.000 0.000 0.269 178 S C -1.035 173.560 174.600 -0.008 0.000 1.157 178 S CA -0.431 57.763 58.200 -0.009 0.000 0.824 178 S CB 2.536 65.735 63.200 -0.001 0.000 1.126 178 S HN 0.114 nan 8.310 nan 0.000 0.464 179 A N 1.364 124.174 122.820 -0.017 0.000 2.466 179 A HA 0.799 5.119 4.320 -0.000 0.000 0.284 179 A C -0.308 177.269 177.584 -0.012 0.000 1.049 179 A CA -0.315 51.709 52.037 -0.021 0.000 0.760 179 A CB 0.934 19.908 19.000 -0.042 0.000 1.274 179 A HN 1.687 nan 8.150 nan 0.000 0.412 180 T N -0.160 114.387 114.554 -0.012 0.000 2.916 180 T HA 0.774 5.124 4.350 -0.000 0.000 0.292 180 T C -0.718 173.981 174.700 -0.003 0.000 1.055 180 T CA -0.690 61.411 62.100 0.001 0.000 1.009 180 T CB 1.688 70.560 68.868 0.006 0.000 1.118 180 T HN 0.960 nan 8.240 nan 0.000 0.497 181 Q N 0.618 120.436 119.800 0.029 0.000 2.290 181 Q HA 0.623 4.963 4.340 -0.000 0.000 0.269 181 Q C -1.538 174.501 176.000 0.064 0.000 1.016 181 Q CA -0.876 54.961 55.803 0.057 0.000 0.754 181 Q CB 1.824 30.652 28.738 0.149 0.000 1.247 181 Q HN 0.620 nan 8.270 nan 0.000 0.451 182 T N 2.185 116.773 114.554 0.057 0.000 2.879 182 T HA 0.347 4.697 4.350 -0.000 0.000 0.290 182 T C -0.693 174.042 174.700 0.059 0.000 0.993 182 T CA -0.710 61.420 62.100 0.049 0.000 0.975 182 T CB 1.519 70.404 68.868 0.028 0.000 0.981 182 T HN 0.573 nan 8.240 nan 0.000 0.439 183 R N 2.851 123.387 120.500 0.060 0.000 2.489 183 R HA 0.234 4.574 4.340 -0.000 0.000 0.287 183 R C -0.430 175.894 176.300 0.040 0.000 1.053 183 R CA 0.308 56.444 56.100 0.060 0.000 1.036 183 R CB 0.415 30.747 30.300 0.054 0.000 0.966 183 R HN 0.650 nan 8.270 nan 0.000 0.432 184 Q N 2.098 121.921 119.800 0.038 0.000 2.484 184 Q HA 0.506 4.846 4.340 -0.000 0.000 0.285 184 Q C -1.433 174.575 176.000 0.013 0.000 1.097 184 Q CA -1.184 54.630 55.803 0.018 0.000 0.802 184 Q CB 2.911 31.653 28.738 0.006 0.000 1.444 184 Q HN 0.346 nan 8.270 nan 0.000 0.429 185 V N 1.246 121.157 119.914 -0.005 0.000 2.588 185 V HA 0.502 4.622 4.120 -0.000 0.000 0.304 185 V C -0.594 175.475 176.094 -0.043 0.000 1.042 185 V CA -0.648 61.638 62.300 -0.024 0.000 0.877 185 V CB 1.757 33.561 31.823 -0.031 0.000 0.996 185 V HN 0.600 nan 8.190 nan 0.000 0.425 186 Q N 1.642 121.395 119.800 -0.078 0.000 2.418 186 Q HA 0.507 4.847 4.340 -0.000 0.000 0.282 186 Q C -1.774 174.053 176.000 -0.289 0.000 1.044 186 Q CA -0.709 54.987 55.803 -0.179 0.000 0.813 186 Q CB 2.898 31.466 28.738 -0.282 0.000 1.428 186 Q HN 0.904 nan 8.270 nan 0.000 0.402 187 H N 0.396 119.255 119.070 -0.352 0.000 2.499 187 H HA 0.570 5.126 4.556 -0.000 0.000 0.340 187 H C -1.071 173.909 175.328 -0.580 0.000 1.148 187 H CA 0.002 55.899 56.048 -0.251 0.000 1.215 187 H CB 1.029 30.717 29.762 -0.122 0.000 1.529 187 H HN 0.371 nan 8.280 nan 0.000 0.510 188 Y N -0.365 119.937 120.300 0.004 0.000 2.536 188 Y HA 0.174 4.724 4.550 -0.000 0.000 0.347 188 Y C 1.356 177.226 175.900 -0.050 0.000 1.000 188 Y CA -0.777 57.266 58.100 -0.094 0.000 1.051 188 Y CB 2.084 40.371 38.460 -0.289 0.000 1.259 188 Y HN 0.642 nan 8.280 nan 0.000 0.468 189 S N 0.044 115.799 115.700 0.092 0.000 2.400 189 S HA -0.244 4.226 4.470 -0.000 0.000 0.232 189 S C 1.978 176.604 174.600 0.044 0.000 1.025 189 S CA 1.742 59.972 58.200 0.051 0.000 0.993 189 S CB -0.583 62.641 63.200 0.039 0.000 0.808 189 S HN 0.927 nan 8.310 nan 0.000 0.478 190 C N 0.214 119.529 119.300 0.025 0.000 2.422 190 C HA 0.160 4.620 4.460 -0.000 0.000 0.279 190 C C 1.113 176.131 174.990 0.047 0.000 1.305 190 C CA -1.337 57.687 59.018 0.010 0.000 1.757 190 C CB -1.743 25.966 27.740 -0.051 0.000 1.962 190 C HN 0.510 nan 8.230 nan 0.000 0.499 191 C N 0.433 119.784 119.300 0.085 0.000 2.783 191 C HA 0.514 4.974 4.460 -0.000 0.000 0.312 191 C C -1.334 173.770 174.990 0.191 0.000 1.182 191 C CA -0.567 58.537 59.018 0.144 0.000 1.432 191 C CB 1.701 29.567 27.740 0.211 0.000 1.933 191 C HN 0.297 nan 8.230 nan 0.000 0.473 192 P HA 0.034 nan 4.420 nan 0.000 0.231 192 P C -0.019 177.469 177.300 0.313 0.000 1.168 192 P CA 0.969 64.206 63.100 0.228 0.000 0.779 192 P CB 0.405 32.206 31.700 0.169 0.000 0.844 193 E N 2.217 122.563 120.200 0.242 0.000 2.343 193 E HA 0.251 4.601 4.350 -0.000 0.000 0.269 193 E C -2.164 174.347 176.600 -0.148 0.000 1.047 193 E CA -2.274 54.167 56.400 0.069 0.000 0.874 193 E CB -0.400 29.294 29.700 -0.011 0.000 1.033 193 E HN 0.262 nan 8.360 nan 0.000 0.409 194 P HA 0.095 nan 4.420 nan 0.000 0.277 194 P C -1.167 175.944 177.300 -0.314 0.000 1.240 194 P CA -0.183 62.513 63.100 -0.672 0.000 0.798 194 P CB 0.474 31.756 31.700 -0.697 0.000 0.979 195 Y N 0.813 120.992 120.300 -0.201 0.000 2.409 195 Y HA 0.341 4.891 4.550 -0.000 0.000 0.339 195 Y C 0.747 176.624 175.900 -0.038 0.000 1.033 195 Y CA -1.189 56.864 58.100 -0.080 0.000 1.094 195 Y CB 1.526 39.966 38.460 -0.033 0.000 1.210 195 Y HN 0.119 nan 8.280 nan 0.000 0.456 196 I N 2.857 123.458 120.570 0.052 0.000 2.440 196 I HA 0.228 4.398 4.170 -0.000 0.000 0.294 196 I C -0.392 175.791 176.117 0.110 0.000 0.995 196 I CA -0.641 60.689 61.300 0.051 0.000 1.306 196 I CB 0.952 38.961 38.000 0.016 0.000 1.407 196 I HN 0.700 nan 8.210 nan 0.000 0.501 197 D N 3.571 124.032 120.400 0.101 0.000 2.581 197 D HA 0.554 5.194 4.640 -0.000 0.000 0.232 197 D C -1.286 175.094 176.300 0.133 0.000 1.143 197 D CA -0.637 53.441 54.000 0.129 0.000 0.881 197 D CB 1.985 42.843 40.800 0.096 0.000 1.500 197 D HN 0.120 nan 8.370 nan 0.000 0.458 198 V N 1.457 121.492 119.914 0.200 0.000 2.347 198 V HA 0.399 4.519 4.120 -0.000 0.000 0.280 198 V C -0.427 175.780 176.094 0.188 0.000 1.021 198 V CA -0.821 61.601 62.300 0.204 0.000 0.847 198 V CB 0.850 32.849 31.823 0.293 0.000 0.990 198 V HN 0.628 nan 8.190 nan 0.000 0.444 199 N N 4.221 122.974 118.700 0.089 0.000 2.414 199 N HA 0.371 5.111 4.740 -0.000 0.000 0.256 199 N C -0.882 174.614 175.510 -0.023 0.000 1.029 199 N CA -0.421 52.643 53.050 0.022 0.000 0.948 199 N CB 1.287 39.774 38.487 0.000 0.000 1.102 199 N HN 0.584 nan 8.380 nan 0.000 0.496 200 L N 5.342 126.506 121.223 -0.098 0.000 2.255 200 L HA 0.509 4.849 4.340 -0.000 0.000 0.289 200 L C -1.327 175.461 176.870 -0.137 0.000 1.046 200 L CA -0.510 54.216 54.840 -0.189 0.000 0.816 200 L CB 0.829 42.639 42.059 -0.416 0.000 1.197 200 L HN 0.280 nan 8.230 nan 0.000 0.427 201 V N 6.254 126.124 119.914 -0.073 0.000 2.357 201 V HA 0.518 4.638 4.120 -0.000 0.000 0.284 201 V C -0.330 175.763 176.094 -0.001 0.000 1.018 201 V CA -0.595 61.691 62.300 -0.023 0.000 0.841 201 V CB 1.619 33.441 31.823 -0.003 0.000 0.991 201 V HN 0.526 nan 8.190 nan 0.000 0.437 202 V N 5.469 125.413 119.914 0.049 0.000 2.444 202 V HA 0.478 4.598 4.120 -0.000 0.000 0.294 202 V C -0.102 176.123 176.094 0.219 0.000 1.022 202 V CA -0.959 61.398 62.300 0.095 0.000 0.850 202 V CB 1.830 33.690 31.823 0.060 0.000 0.992 202 V HN 0.778 nan 8.190 nan 0.000 0.426 203 K N 5.426 125.924 120.400 0.164 0.000 2.235 203 K HA 0.767 5.087 4.320 -0.000 0.000 0.266 203 K C -1.038 175.687 176.600 0.209 0.000 0.980 203 K CA -0.325 56.043 56.287 0.136 0.000 0.849 203 K CB 1.872 34.393 32.500 0.035 0.000 1.098 203 K HN 0.668 nan 8.250 nan 0.000 0.445 204 F N -0.063 119.882 119.950 -0.009 0.000 2.686 204 F HA 0.631 5.158 4.527 -0.000 0.000 0.311 204 F C -1.206 174.626 175.800 0.053 0.000 1.128 204 F CA -1.325 56.682 58.000 0.012 0.000 0.946 204 F CB 1.390 40.395 39.000 0.009 0.000 1.336 204 F HN 0.490 nan 8.300 nan 0.000 0.457 205 R N 0.294 120.914 120.500 0.201 0.000 2.734 205 R HA 0.466 4.806 4.340 -0.000 0.000 0.271 205 R C -1.667 174.835 176.300 0.337 0.000 1.021 205 R CA -1.020 55.165 56.100 0.142 0.000 0.893 205 R CB 1.747 32.066 30.300 0.031 0.000 1.244 205 R HN 0.782 nan 8.270 nan 0.000 0.464 206 E N 2.373 122.740 120.200 0.278 0.000 2.465 206 E HA -0.032 4.318 4.350 -0.000 0.000 0.260 206 E C -0.147 176.489 176.600 0.059 0.000 0.980 206 E CA 0.128 56.612 56.400 0.140 0.000 0.927 206 E CB 0.624 30.372 29.700 0.080 0.000 0.934 206 E HN 0.423 nan 8.360 nan 0.000 0.459 207 R N 3.000 123.499 120.500 -0.001 0.000 2.784 207 R HA 0.267 4.607 4.340 -0.000 0.000 0.266 207 R C 0.087 176.381 176.300 -0.010 0.000 1.044 207 R CA -0.143 55.959 56.100 0.002 0.000 1.151 207 R CB 0.706 30.991 30.300 -0.024 0.000 1.037 207 R HN 0.345 nan 8.270 nan 0.000 0.478 208 R N 0.000 120.498 120.500 -0.004 0.000 2.786 208 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 208 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 208 R CB 0.000 30.300 30.300 -0.001 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535