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 1xz1_1_A DATA FIRST_RESID 2 DATA SEQUENCE SQIRQNYSTE VEAAVNRLVN LYLRASYTYL SLGFYFDRDD VALEGVCHFF DATA SEQUENCE RELAEEKREG AERLLKMQNQ RGGRALFQDL QKPSQDEWGT TLDAMKAAIV DATA SEQUENCE LEKSLNQALL DLHALGSAQA DPHLCDFLES HFLDEEVKLI KKMGDHLTNI DATA SEQUENCE QRLVXXQAGL GEYLFERLTL 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 0.000 174.591 174.600 -0.015 0.000 1.055 2 S CA 0.000 58.194 58.200 -0.011 0.000 1.107 2 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 3 Q N 2.233 122.022 119.800 -0.019 0.000 2.248 3 Q HA -0.116 4.224 4.340 -0.001 0.000 0.208 3 Q C 1.669 177.651 176.000 -0.029 0.000 0.984 3 Q CA 2.153 57.943 55.803 -0.021 0.000 0.875 3 Q CB -0.455 28.271 28.738 -0.021 0.000 0.910 3 Q HN 0.851 nan 8.270 nan 0.000 0.433 4 I N -2.978 117.567 120.570 -0.041 0.000 3.941 4 I HA 0.147 4.316 4.170 -0.001 0.000 0.321 4 I C 0.894 176.973 176.117 -0.064 0.000 1.284 4 I CA -0.410 60.855 61.300 -0.058 0.000 1.226 4 I CB 0.162 38.116 38.000 -0.077 0.000 1.045 4 I HN -0.141 nan 8.210 nan 0.000 0.420 5 R N 2.961 123.434 120.500 -0.045 0.000 2.449 5 R HA 0.173 4.512 4.340 -0.001 0.000 0.296 5 R C -0.507 175.788 176.300 -0.008 0.000 1.047 5 R CA 0.334 56.417 56.100 -0.028 0.000 1.018 5 R CB 0.383 30.693 30.300 0.017 0.000 0.962 5 R HN 0.500 nan 8.270 nan 0.000 0.428 6 Q N 3.893 123.691 119.800 -0.003 0.000 2.296 6 Q HA 0.049 4.388 4.340 -0.001 0.000 0.254 6 Q C -1.022 175.001 176.000 0.039 0.000 0.936 6 Q CA -0.357 55.450 55.803 0.007 0.000 0.834 6 Q CB 1.024 29.749 28.738 -0.022 0.000 1.340 6 Q HN 0.949 nan 8.270 nan 0.000 0.428 7 N N 3.093 121.826 118.700 0.056 0.000 2.747 7 N HA -0.256 4.483 4.740 -0.001 0.000 0.249 7 N C -1.789 173.804 175.510 0.138 0.000 1.107 7 N CA 0.482 53.574 53.050 0.070 0.000 0.707 7 N CB -0.349 38.171 38.487 0.055 0.000 1.054 7 N HN 0.569 nan 8.380 nan 0.000 0.555 8 Y N 1.675 121.959 120.300 -0.027 0.000 2.555 8 Y HA 0.332 4.881 4.550 -0.001 0.000 0.326 8 Y C 0.027 175.910 175.900 -0.029 0.000 0.984 8 Y CA -0.642 57.440 58.100 -0.031 0.000 1.298 8 Y CB 0.495 38.926 38.460 -0.048 0.000 1.094 8 Y HN 0.188 nan 8.280 nan 0.000 0.500 9 S N 1.845 117.397 115.700 -0.247 0.000 2.549 9 S HA 0.042 4.511 4.470 -0.001 0.000 0.279 9 S C 1.469 175.884 174.600 -0.308 0.000 1.321 9 S CA 0.065 58.140 58.200 -0.209 0.000 1.054 9 S CB 1.104 64.211 63.200 -0.155 0.000 0.899 9 S HN 0.856 nan 8.310 nan 0.000 0.497 10 T N 0.943 115.390 114.554 -0.177 0.000 2.684 10 T HA -0.312 4.037 4.350 -0.001 0.000 0.267 10 T C 1.212 175.808 174.700 -0.173 0.000 1.032 10 T CA 2.089 64.097 62.100 -0.153 0.000 1.155 10 T CB -0.955 67.862 68.868 -0.084 0.000 0.857 10 T HN 0.733 nan 8.240 nan 0.000 0.457 11 E N 0.714 120.821 120.200 -0.155 0.000 2.051 11 E HA 0.005 4.354 4.350 -0.001 0.000 0.192 11 E C 2.485 178.987 176.600 -0.164 0.000 0.991 11 E CA 1.067 57.391 56.400 -0.126 0.000 0.799 11 E CB -0.646 28.999 29.700 -0.091 0.000 0.748 11 E HN 0.424 nan 8.360 nan 0.000 0.449 12 V N 1.052 120.816 119.914 -0.250 0.000 2.295 12 V HA -0.272 3.848 4.120 -0.001 0.000 0.246 12 V C 2.369 178.260 176.094 -0.338 0.000 1.049 12 V CA 2.064 64.187 62.300 -0.296 0.000 1.024 12 V CB -0.450 31.136 31.823 -0.396 0.000 0.648 12 V HN 0.329 nan 8.190 nan 0.000 0.447 13 E N 0.345 120.241 120.200 -0.507 0.000 2.070 13 E HA -0.282 4.067 4.350 -0.001 0.000 0.197 13 E C 2.207 178.733 176.600 -0.124 0.000 1.004 13 E CA 1.702 57.938 56.400 -0.273 0.000 0.805 13 E CB -0.239 29.339 29.700 -0.204 0.000 0.744 13 E HN 0.561 nan 8.360 nan 0.000 0.451 14 A N 0.987 123.733 122.820 -0.124 0.000 1.933 14 A HA -0.056 4.264 4.320 -0.001 0.000 0.218 14 A C 2.360 179.905 177.584 -0.065 0.000 1.175 14 A CA 1.764 53.752 52.037 -0.081 0.000 0.628 14 A CB -0.654 18.304 19.000 -0.069 0.000 0.814 14 A HN 0.427 nan 8.150 nan 0.000 0.444 15 A N -0.667 122.110 122.820 -0.071 0.000 1.969 15 A HA 0.077 4.396 4.320 -0.001 0.000 0.218 15 A C 2.187 179.750 177.584 -0.036 0.000 1.169 15 A CA 1.547 53.557 52.037 -0.045 0.000 0.635 15 A CB -0.746 18.227 19.000 -0.044 0.000 0.810 15 A HN 0.337 nan 8.150 nan 0.000 0.445 16 V N 1.044 120.931 119.914 -0.046 0.000 2.343 16 V HA -0.254 3.865 4.120 -0.001 0.000 0.247 16 V C 2.289 178.357 176.094 -0.043 0.000 1.051 16 V CA 2.102 64.382 62.300 -0.034 0.000 1.036 16 V CB -0.892 30.931 31.823 0.000 0.000 0.654 16 V HN 0.552 nan 8.190 nan 0.000 0.451 17 N N 0.239 118.903 118.700 -0.060 0.000 2.166 17 N HA -0.142 4.597 4.740 -0.001 0.000 0.186 17 N C 1.967 177.455 175.510 -0.037 0.000 1.019 17 N CA 1.323 54.321 53.050 -0.088 0.000 0.856 17 N CB -0.322 38.095 38.487 -0.116 0.000 0.993 17 N HN 0.491 nan 8.380 nan 0.000 0.426 18 R N 0.161 120.652 120.500 -0.015 0.000 2.092 18 R HA -0.031 4.308 4.340 -0.001 0.000 0.231 18 R C 2.000 178.332 176.300 0.054 0.000 1.119 18 R CA 0.558 56.669 56.100 0.018 0.000 0.970 18 R CB -0.383 29.924 30.300 0.012 0.000 0.864 18 R HN 0.116 nan 8.270 nan 0.000 0.440 19 L N 0.730 121.982 121.223 0.050 0.000 2.093 19 L HA -0.110 4.229 4.340 -0.001 0.000 0.208 19 L C 2.083 179.057 176.870 0.173 0.000 1.085 19 L CA 1.347 56.252 54.840 0.109 0.000 0.755 19 L CB -0.205 41.874 42.059 0.034 0.000 0.904 19 L HN -0.108 nan 8.230 nan 0.000 0.435 20 V N 0.219 120.186 119.914 0.089 0.000 2.287 20 V HA -0.343 3.776 4.120 -0.001 0.000 0.248 20 V C 2.508 178.723 176.094 0.202 0.000 1.053 20 V CA 2.143 64.522 62.300 0.131 0.000 1.027 20 V CB -0.887 30.974 31.823 0.063 0.000 0.646 20 V HN 0.646 nan 8.190 nan 0.000 0.447 21 N N -0.073 118.719 118.700 0.153 0.000 2.166 21 N HA -0.156 4.584 4.740 -0.001 0.000 0.186 21 N C 1.771 177.375 175.510 0.156 0.000 1.019 21 N CA 1.347 54.490 53.050 0.155 0.000 0.856 21 N CB -0.027 38.527 38.487 0.112 0.000 0.993 21 N HN 0.311 nan 8.380 nan 0.000 0.426 22 L N 0.317 121.635 121.223 0.159 0.000 2.046 22 L HA -0.111 4.228 4.340 -0.001 0.000 0.208 22 L C 2.024 178.962 176.870 0.114 0.000 1.077 22 L CA 1.381 56.293 54.840 0.120 0.000 0.747 22 L CB -1.096 41.031 42.059 0.113 0.000 0.896 22 L HN 0.212 nan 8.230 nan 0.000 0.432 23 Y N -0.956 119.403 120.300 0.098 0.000 2.200 23 Y HA -0.203 4.346 4.550 -0.001 0.000 0.290 23 Y C 2.362 178.342 175.900 0.134 0.000 1.137 23 Y CA 1.063 59.241 58.100 0.129 0.000 1.163 23 Y CB -0.185 38.369 38.460 0.156 0.000 0.988 23 Y HN 0.064 nan 8.280 nan 0.000 0.518 24 L N -0.628 120.756 121.223 0.269 0.000 2.046 24 L HA -0.240 4.100 4.340 -0.001 0.000 0.208 24 L C 2.423 179.391 176.870 0.164 0.000 1.077 24 L CA 1.345 56.300 54.840 0.191 0.000 0.747 24 L CB -0.491 41.664 42.059 0.161 0.000 0.896 24 L HN 0.137 nan 8.230 nan 0.000 0.432 25 R N -0.081 120.509 120.500 0.150 0.000 2.081 25 R HA -0.151 4.189 4.340 -0.001 0.000 0.235 25 R C 2.452 178.806 176.300 0.090 0.000 1.131 25 R CA 1.389 57.579 56.100 0.150 0.000 0.960 25 R CB -0.491 29.869 30.300 0.101 0.000 0.856 25 R HN 0.368 nan 8.270 nan 0.000 0.436 26 A N 0.154 122.983 122.820 0.015 0.000 1.902 26 A HA -0.186 4.134 4.320 -0.001 0.000 0.217 26 A C 2.170 179.751 177.584 -0.005 0.000 1.181 26 A CA 1.795 53.770 52.037 -0.104 0.000 0.623 26 A CB -0.685 18.234 19.000 -0.136 0.000 0.818 26 A HN 0.313 nan 8.150 nan 0.000 0.443 27 S N -1.878 113.916 115.700 0.157 0.000 2.370 27 S HA -0.209 4.260 4.470 -0.001 0.000 0.226 27 S C 1.952 176.705 174.600 0.254 0.000 1.033 27 S CA 1.734 60.078 58.200 0.239 0.000 1.011 27 S CB -0.536 62.789 63.200 0.208 0.000 0.852 27 S HN 0.608 nan 8.310 nan 0.000 0.457 28 Y N 2.380 122.719 120.300 0.065 0.000 2.181 28 Y HA -0.059 4.490 4.550 -0.001 0.000 0.288 28 Y C 2.686 178.607 175.900 0.034 0.000 1.146 28 Y CA 1.800 59.938 58.100 0.063 0.000 1.164 28 Y CB -1.248 37.245 38.460 0.054 0.000 0.982 28 Y HN 0.274 nan 8.280 nan 0.000 0.515 29 T N -0.191 114.362 114.554 -0.002 0.000 2.720 29 T HA -0.223 4.126 4.350 -0.001 0.000 0.268 29 T C 1.598 176.106 174.700 -0.320 0.000 1.037 29 T CA 1.911 63.877 62.100 -0.224 0.000 1.144 29 T CB -0.549 68.102 68.868 -0.361 0.000 0.864 29 T HN 0.307 nan 8.240 nan 0.000 0.444 30 Y N 0.603 120.835 120.300 -0.114 0.000 2.373 30 Y HA 0.129 4.678 4.550 -0.001 0.000 0.293 30 Y C 2.036 177.934 175.900 -0.003 0.000 1.129 30 Y CA -0.359 57.662 58.100 -0.131 0.000 1.226 30 Y CB -0.748 37.696 38.460 -0.026 0.000 1.000 30 Y HN 0.108 nan 8.280 nan 0.000 0.549 31 L N -0.828 120.548 121.223 0.255 0.000 2.012 31 L HA -0.211 4.128 4.340 -0.001 0.000 0.210 31 L C 2.624 179.705 176.870 0.352 0.000 1.073 31 L CA 2.152 57.193 54.840 0.335 0.000 0.748 31 L CB -1.074 41.215 42.059 0.385 0.000 0.891 31 L HN 0.175 nan 8.230 nan 0.000 0.431 32 S N -1.055 114.767 115.700 0.205 0.000 2.356 32 S HA -0.167 4.302 4.470 -0.001 0.000 0.223 32 S C 2.080 176.803 174.600 0.205 0.000 1.032 32 S CA 1.549 59.897 58.200 0.247 0.000 1.005 32 S CB -0.436 62.910 63.200 0.245 0.000 0.867 32 S HN 0.459 nan 8.310 nan 0.000 0.449 33 L N 0.910 121.991 121.223 -0.236 0.000 2.012 33 L HA -0.057 4.283 4.340 -0.001 0.000 0.210 33 L C 2.827 179.830 176.870 0.222 0.000 1.073 33 L CA 1.439 55.995 54.840 -0.474 0.000 0.748 33 L CB -1.055 40.335 42.059 -1.115 0.000 0.891 33 L HN 0.506 nan 8.230 nan 0.000 0.431 34 G N -0.700 108.255 108.800 0.259 0.000 2.446 34 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.217 34 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.217 34 G C 1.349 176.339 174.900 0.150 0.000 1.168 34 G CA 0.668 45.925 45.100 0.263 0.000 0.771 34 G HN 0.231 nan 8.290 nan 0.000 0.551 35 F N -0.687 119.420 119.950 0.261 0.000 2.325 35 F HA 0.101 4.627 4.527 -0.001 0.000 0.299 35 F C 2.245 178.173 175.800 0.213 0.000 1.090 35 F CA 0.529 58.658 58.000 0.214 0.000 1.392 35 F CB -0.383 38.720 39.000 0.173 0.000 1.053 35 F HN 0.234 nan 8.300 nan 0.000 0.521 36 Y N -0.336 120.125 120.300 0.269 0.000 2.165 36 Y HA -0.277 4.272 4.550 -0.001 0.000 0.286 36 Y C 1.806 177.687 175.900 -0.031 0.000 1.155 36 Y CA 1.602 59.765 58.100 0.105 0.000 1.164 36 Y CB -0.812 37.722 38.460 0.125 0.000 0.978 36 Y HN 0.001 nan 8.280 nan 0.000 0.513 37 F N 0.078 120.109 119.950 0.136 0.000 2.604 37 F HA -0.013 4.513 4.527 -0.001 0.000 0.298 37 F C 1.850 177.649 175.800 -0.002 0.000 1.131 37 F CA 1.363 59.384 58.000 0.035 0.000 1.457 37 F CB -0.350 38.776 39.000 0.209 0.000 1.095 37 F HN 0.143 nan 8.300 nan 0.000 0.574 38 D N -0.174 120.306 120.400 0.133 0.000 2.349 38 D HA -0.010 4.629 4.640 -0.001 0.000 0.215 38 D C 0.753 177.094 176.300 0.068 0.000 1.016 38 D CA 0.114 54.170 54.000 0.094 0.000 0.870 38 D CB 0.160 41.011 40.800 0.085 0.000 0.917 38 D HN 0.028 nan 8.370 nan 0.000 0.524 39 R N 0.301 120.797 120.500 -0.007 0.000 2.679 39 R HA 0.059 4.398 4.340 -0.001 0.000 0.268 39 R C 1.130 177.412 176.300 -0.029 0.000 1.044 39 R CA 0.645 56.724 56.100 -0.034 0.000 1.105 39 R CB 0.443 30.656 30.300 -0.145 0.000 0.989 39 R HN 0.298 nan 8.270 nan 0.000 0.447 40 D N 0.632 121.031 120.400 -0.003 0.000 2.218 40 D HA -0.191 4.448 4.640 -0.001 0.000 0.204 40 D C 0.644 176.939 176.300 -0.009 0.000 0.976 40 D CA 1.225 55.228 54.000 0.005 0.000 0.853 40 D CB 0.075 40.884 40.800 0.014 0.000 0.939 40 D HN 0.619 nan 8.370 nan 0.000 0.481 41 D N -0.103 120.277 120.400 -0.032 0.000 2.325 41 D HA -0.009 4.630 4.640 -0.001 0.000 0.225 41 D C 1.296 177.557 176.300 -0.066 0.000 1.096 41 D CA -0.092 53.887 54.000 -0.035 0.000 0.844 41 D CB 0.524 41.307 40.800 -0.027 0.000 0.925 41 D HN 0.366 nan 8.370 nan 0.000 0.513 42 V N 0.026 119.878 119.914 -0.103 0.000 3.134 42 V HA 0.413 4.533 4.120 -0.001 0.000 0.222 42 V C 0.950 177.056 176.094 0.020 0.000 1.247 42 V CA 0.282 62.507 62.300 -0.124 0.000 1.281 42 V CB -0.598 30.943 31.823 -0.470 0.000 1.169 42 V HN 0.310 nan 8.190 nan 0.000 0.512 43 A N 0.979 123.817 122.820 0.030 0.000 2.578 43 A HA -0.188 4.131 4.320 -0.001 0.000 0.298 43 A C -0.201 177.463 177.584 0.133 0.000 1.472 43 A CA 0.797 52.882 52.037 0.079 0.000 0.734 43 A CB -2.027 17.009 19.000 0.059 0.000 1.091 43 A HN 0.485 nan 8.150 nan 0.000 0.426 44 L N 0.244 121.580 121.223 0.189 0.000 2.408 44 L HA 0.300 4.639 4.340 -0.001 0.000 0.257 44 L C 1.364 178.295 176.870 0.102 0.000 1.053 44 L CA -0.123 54.814 54.840 0.162 0.000 0.922 44 L CB 1.134 43.333 42.059 0.234 0.000 1.261 44 L HN 0.687 nan 8.230 nan 0.000 0.458 45 E N 2.137 122.366 120.200 0.049 0.000 2.085 45 E HA -0.183 4.167 4.350 -0.001 0.000 0.194 45 E C 1.893 178.491 176.600 -0.003 0.000 0.994 45 E CA 1.570 57.984 56.400 0.023 0.000 0.801 45 E CB 0.261 29.955 29.700 -0.010 0.000 0.743 45 E HN 0.853 nan 8.360 nan 0.000 0.453 46 G N 0.323 109.085 108.800 -0.063 0.000 2.422 46 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.218 46 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.218 46 G C 1.616 176.440 174.900 -0.127 0.000 1.146 46 G CA 0.991 46.027 45.100 -0.107 0.000 0.769 46 G HN 0.223 nan 8.290 nan 0.000 0.547 47 V N 0.253 120.059 119.914 -0.179 0.000 2.379 47 V HA -0.181 3.938 4.120 -0.001 0.000 0.245 47 V C 2.934 178.960 176.094 -0.114 0.000 1.044 47 V CA 1.475 63.573 62.300 -0.337 0.000 1.036 47 V CB -0.815 30.606 31.823 -0.671 0.000 0.664 47 V HN 0.580 nan 8.190 nan 0.000 0.453 48 C N 0.138 119.486 119.300 0.080 0.000 2.393 48 C HA -0.280 4.179 4.460 -0.001 0.000 0.276 48 C C 2.802 177.852 174.990 0.100 0.000 1.215 48 C CA 2.028 61.152 59.018 0.176 0.000 1.743 48 C CB -1.067 26.748 27.740 0.125 0.000 2.044 48 C HN 0.754 nan 8.230 nan 0.000 0.464 49 H N -1.212 117.838 119.070 -0.035 0.000 2.387 49 H HA -0.097 4.458 4.556 -0.001 0.000 0.299 49 H C 1.850 177.142 175.328 -0.060 0.000 1.090 49 H CA 2.240 58.256 56.048 -0.053 0.000 1.332 49 H CB -0.654 29.072 29.762 -0.060 0.000 1.386 49 H HN 0.608 nan 8.280 nan 0.000 0.516 50 F N -0.219 119.580 119.950 -0.251 0.000 2.091 50 F HA -0.245 4.281 4.527 -0.002 0.000 0.299 50 F C 1.585 177.135 175.800 -0.416 0.000 1.103 50 F CA 1.521 59.277 58.000 -0.407 0.000 1.228 50 F CB -0.549 38.084 39.000 -0.612 0.000 0.984 50 F HN 0.122 nan 8.300 nan 0.000 0.477 51 F N 0.296 120.170 119.950 -0.126 0.000 2.293 51 F HA 0.066 4.593 4.527 -0.001 0.000 0.297 51 F C 2.461 178.119 175.800 -0.236 0.000 1.089 51 F CA 0.924 58.786 58.000 -0.230 0.000 1.377 51 F CB -0.908 38.125 39.000 0.055 0.000 1.051 51 F HN -0.165 nan 8.300 nan 0.000 0.511 52 R N 0.199 120.677 120.500 -0.037 0.000 2.092 52 R HA -0.115 4.224 4.340 -0.001 0.000 0.231 52 R C 2.043 178.227 176.300 -0.193 0.000 1.119 52 R CA 1.181 57.227 56.100 -0.090 0.000 0.970 52 R CB -0.330 29.893 30.300 -0.128 0.000 0.864 52 R HN 0.210 nan 8.270 nan 0.000 0.440 53 E N 0.960 120.944 120.200 -0.360 0.000 2.077 53 E HA -0.166 4.183 4.350 -0.001 0.000 0.193 53 E C 2.135 178.542 176.600 -0.322 0.000 0.989 53 E CA 0.978 57.166 56.400 -0.355 0.000 0.800 53 E CB -0.158 29.287 29.700 -0.424 0.000 0.746 53 E HN 0.352 nan 8.360 nan 0.000 0.452 54 L N 0.523 121.459 121.223 -0.477 0.000 2.083 54 L HA -0.166 4.174 4.340 -0.001 0.000 0.209 54 L C 2.555 179.262 176.870 -0.270 0.000 1.083 54 L CA 1.025 55.521 54.840 -0.574 0.000 0.752 54 L CB -0.532 40.796 42.059 -1.220 0.000 0.899 54 L HN 0.064 nan 8.230 nan 0.000 0.433 55 A N 0.013 122.781 122.820 -0.086 0.000 1.908 55 A HA -0.286 4.033 4.320 -0.001 0.000 0.218 55 A C 2.293 179.930 177.584 0.088 0.000 1.181 55 A CA 2.050 54.170 52.037 0.137 0.000 0.627 55 A CB -0.556 18.552 19.000 0.180 0.000 0.818 55 A HN 0.527 nan 8.150 nan 0.000 0.445 56 E N -0.049 120.158 120.200 0.012 0.000 2.077 56 E HA -0.228 4.121 4.350 -0.001 0.000 0.193 56 E C 1.862 178.475 176.600 0.023 0.000 0.989 56 E CA 1.331 57.741 56.400 0.016 0.000 0.800 56 E CB -0.219 29.466 29.700 -0.025 0.000 0.746 56 E HN 0.739 nan 8.360 nan 0.000 0.452 57 E N 0.200 120.390 120.200 -0.017 0.000 2.077 57 E HA -0.181 4.168 4.350 -0.001 0.000 0.193 57 E C 2.166 178.836 176.600 0.116 0.000 0.989 57 E CA 0.902 57.305 56.400 0.005 0.000 0.800 57 E CB 0.052 29.717 29.700 -0.059 0.000 0.746 57 E HN 0.114 nan 8.360 nan 0.000 0.452 58 K N 0.776 121.277 120.400 0.168 0.000 2.097 58 K HA -0.089 4.230 4.320 -0.001 0.000 0.205 58 K C 2.044 178.848 176.600 0.341 0.000 1.050 58 K CA 0.670 57.154 56.287 0.328 0.000 0.938 58 K CB -0.357 32.310 32.500 0.278 0.000 0.718 58 K HN 0.061 nan 8.250 nan 0.000 0.442 59 R N 1.525 122.154 120.500 0.215 0.000 2.073 59 R HA -0.137 4.202 4.340 -0.001 0.000 0.234 59 R C 1.915 178.305 176.300 0.150 0.000 1.134 59 R CA 1.625 57.829 56.100 0.173 0.000 0.952 59 R CB 0.005 30.375 30.300 0.118 0.000 0.850 59 R HN 0.272 nan 8.270 nan 0.000 0.433 60 E N -1.097 119.172 120.200 0.114 0.000 2.110 60 E HA -0.147 4.202 4.350 -0.001 0.000 0.193 60 E C 1.862 178.511 176.600 0.082 0.000 0.988 60 E CA 1.088 57.531 56.400 0.072 0.000 0.804 60 E CB -0.202 29.514 29.700 0.026 0.000 0.745 60 E HN 0.567 nan 8.360 nan 0.000 0.458 61 G N 1.219 110.105 108.800 0.143 0.000 2.421 61 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.216 61 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.216 61 G C 1.696 176.664 174.900 0.113 0.000 1.171 61 G CA 0.896 46.087 45.100 0.152 0.000 0.775 61 G HN 0.359 nan 8.290 nan 0.000 0.543 62 A N 0.914 123.824 122.820 0.151 0.000 1.908 62 A HA -0.071 4.249 4.320 -0.001 0.000 0.218 62 A C 2.171 179.837 177.584 0.137 0.000 1.181 62 A CA 2.019 54.141 52.037 0.141 0.000 0.627 62 A CB -0.448 18.688 19.000 0.227 0.000 0.818 62 A HN 0.474 nan 8.150 nan 0.000 0.445 63 E N -0.685 119.594 120.200 0.132 0.000 2.110 63 E HA -0.176 4.173 4.350 -0.001 0.000 0.193 63 E C 2.346 179.010 176.600 0.106 0.000 0.988 63 E CA 0.981 57.447 56.400 0.110 0.000 0.804 63 E CB -0.163 29.585 29.700 0.081 0.000 0.745 63 E HN 0.526 nan 8.360 nan 0.000 0.458 64 R N 0.395 120.973 120.500 0.130 0.000 2.081 64 R HA -0.093 4.246 4.340 -0.001 0.000 0.235 64 R C 2.472 178.952 176.300 0.299 0.000 1.131 64 R CA 0.879 57.090 56.100 0.185 0.000 0.960 64 R CB -0.301 30.089 30.300 0.151 0.000 0.856 64 R HN 0.179 nan 8.270 nan 0.000 0.436 65 L N 0.602 122.000 121.223 0.291 0.000 2.046 65 L HA -0.200 4.139 4.340 -0.001 0.000 0.208 65 L C 2.352 179.232 176.870 0.016 0.000 1.077 65 L CA 1.200 56.128 54.840 0.147 0.000 0.747 65 L CB -0.373 41.693 42.059 0.012 0.000 0.896 65 L HN 0.188 nan 8.230 nan 0.000 0.432 66 L N -0.325 120.926 121.223 0.048 0.000 2.056 66 L HA -0.229 4.110 4.340 -0.001 0.000 0.207 66 L C 2.717 179.583 176.870 -0.007 0.000 1.078 66 L CA 1.287 56.142 54.840 0.025 0.000 0.749 66 L CB -0.514 41.608 42.059 0.105 0.000 0.901 66 L HN 0.250 nan 8.230 nan 0.000 0.433 67 K N 0.090 120.495 120.400 0.009 0.000 2.057 67 K HA -0.242 4.077 4.320 -0.001 0.000 0.207 67 K C 2.282 178.829 176.600 -0.089 0.000 1.049 67 K CA 1.474 57.750 56.287 -0.018 0.000 0.931 67 K CB -0.092 32.415 32.500 0.012 0.000 0.714 67 K HN 0.158 nan 8.250 nan 0.000 0.440 68 M N 1.247 120.753 119.600 -0.157 0.000 2.117 68 M HA -0.201 4.278 4.480 -0.001 0.000 0.262 68 M C 2.124 178.233 176.300 -0.319 0.000 1.065 68 M CA 1.800 56.891 55.300 -0.347 0.000 1.114 68 M CB -0.488 31.580 32.600 -0.887 0.000 1.361 68 M HN 0.206 nan 8.290 nan 0.000 0.408 69 Q N 0.939 120.605 119.800 -0.223 0.000 2.045 69 Q HA -0.206 4.134 4.340 -0.001 0.000 0.206 69 Q C 1.529 177.410 176.000 -0.198 0.000 0.991 69 Q CA 2.859 58.562 55.803 -0.167 0.000 0.851 69 Q CB -0.495 28.196 28.738 -0.078 0.000 0.911 69 Q HN 0.725 nan 8.270 nan 0.000 0.418 70 N N -1.086 117.530 118.700 -0.141 0.000 2.188 70 N HA -0.165 4.574 4.740 -0.001 0.000 0.184 70 N C 1.805 177.218 175.510 -0.161 0.000 1.018 70 N CA 1.000 53.979 53.050 -0.119 0.000 0.858 70 N CB -0.052 38.395 38.487 -0.068 0.000 0.989 70 N HN 0.362 nan 8.380 nan 0.000 0.426 71 Q N 0.142 119.829 119.800 -0.188 0.000 2.170 71 Q HA -0.030 4.309 4.340 -0.001 0.000 0.203 71 Q C 1.406 177.233 176.000 -0.289 0.000 0.976 71 Q CA 0.911 56.593 55.803 -0.201 0.000 0.858 71 Q CB 0.210 28.840 28.738 -0.180 0.000 0.907 71 Q HN 0.222 nan 8.270 nan 0.000 0.433 72 R N -1.108 119.133 120.500 -0.432 0.000 2.280 72 R HA 0.084 4.423 4.340 -0.001 0.000 0.195 72 R C 1.121 177.143 176.300 -0.464 0.000 0.935 72 R CA 0.820 56.544 56.100 -0.626 0.000 1.033 72 R CB 0.515 30.026 30.300 -1.314 0.000 0.964 72 R HN 0.420 nan 8.270 nan 0.000 0.489 73 G N 0.103 108.728 108.800 -0.291 0.000 2.141 73 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.231 73 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.231 73 G C 0.508 175.379 174.900 -0.048 0.000 0.984 73 G CA 0.054 45.073 45.100 -0.136 0.000 0.660 73 G HN 0.590 nan 8.290 nan 0.000 0.525 74 G N -0.831 107.940 108.800 -0.047 0.000 2.616 74 G HA2 0.571 4.530 3.960 -0.001 0.000 0.268 74 G HA3 0.571 4.530 3.960 -0.001 0.000 0.268 74 G C -0.131 174.782 174.900 0.021 0.000 1.213 74 G CA -0.593 44.584 45.100 0.129 0.000 0.926 74 G HN 0.309 nan 8.290 nan 0.000 0.523 75 R N -0.072 120.437 120.500 0.016 0.000 2.409 75 R HA 0.487 4.826 4.340 -0.001 0.000 0.313 75 R C 0.054 176.307 176.300 -0.079 0.000 0.953 75 R CA -0.752 55.332 56.100 -0.027 0.000 0.849 75 R CB 1.312 31.602 30.300 -0.018 0.000 1.171 75 R HN 0.659 nan 8.270 nan 0.000 0.458 76 A N 4.621 127.365 122.820 -0.126 0.000 2.520 76 A HA 0.303 4.622 4.320 -0.001 0.000 0.245 76 A C -0.118 177.265 177.584 -0.336 0.000 1.072 76 A CA 0.245 52.100 52.037 -0.303 0.000 0.761 76 A CB 0.140 18.929 19.000 -0.351 0.000 1.004 76 A HN 0.635 nan 8.150 nan 0.000 0.499 77 L N 2.832 123.797 121.223 -0.431 0.000 2.404 77 L HA 0.459 4.798 4.340 -0.001 0.000 0.272 77 L C -1.230 175.424 176.870 -0.361 0.000 0.980 77 L CA -0.327 54.348 54.840 -0.275 0.000 0.836 77 L CB 1.556 43.542 42.059 -0.122 0.000 1.238 77 L HN 0.674 nan 8.230 nan 0.000 0.408 78 F N 1.813 121.771 119.950 0.014 0.000 2.397 78 F HA 0.520 5.046 4.527 -0.001 0.000 0.331 78 F C 0.530 176.340 175.800 0.015 0.000 1.090 78 F CA -0.405 57.605 58.000 0.016 0.000 1.065 78 F CB 1.307 40.314 39.000 0.012 0.000 1.184 78 F HN 0.374 nan 8.300 nan 0.000 0.499 79 Q N 0.762 120.686 119.800 0.206 0.000 2.445 79 Q HA 0.287 4.626 4.340 -0.001 0.000 0.281 79 Q C -1.110 174.957 176.000 0.112 0.000 1.101 79 Q CA -1.013 54.863 55.803 0.122 0.000 0.833 79 Q CB 1.433 30.220 28.738 0.081 0.000 1.416 79 Q HN 0.498 nan 8.270 nan 0.000 0.451 80 D N 1.117 121.564 120.400 0.078 0.000 2.506 80 D HA 0.048 4.687 4.640 -0.001 0.000 0.234 80 D C -0.210 176.136 176.300 0.076 0.000 1.143 80 D CA 0.616 54.654 54.000 0.064 0.000 0.871 80 D CB 0.522 41.354 40.800 0.053 0.000 1.190 80 D HN 0.216 nan 8.370 nan 0.000 0.459 81 L N 2.627 123.892 121.223 0.071 0.000 2.262 81 L HA 0.166 4.506 4.340 -0.001 0.000 0.288 81 L C 0.902 177.863 176.870 0.153 0.000 1.035 81 L CA -0.764 54.136 54.840 0.100 0.000 0.820 81 L CB 0.827 42.918 42.059 0.053 0.000 1.204 81 L HN 0.294 nan 8.230 nan 0.000 0.424 82 Q N 3.887 123.773 119.800 0.143 0.000 2.364 82 Q HA 0.201 4.540 4.340 -0.001 0.000 0.267 82 Q C -0.421 175.692 176.000 0.188 0.000 0.999 82 Q CA -0.580 55.303 55.803 0.133 0.000 0.886 82 Q CB 0.876 29.662 28.738 0.079 0.000 1.243 82 Q HN 0.536 nan 8.270 nan 0.000 0.415 83 K N 1.737 122.212 120.400 0.125 0.000 2.276 83 K HA 0.342 4.661 4.320 -0.001 0.000 0.259 83 K C -2.347 174.204 176.600 -0.082 0.000 1.001 83 K CA -1.399 54.882 56.287 -0.011 0.000 0.927 83 K CB -0.288 32.191 32.500 -0.035 0.000 0.969 83 K HN 0.346 nan 8.250 nan 0.000 0.490 84 P HA -0.060 nan 4.420 nan 0.000 0.270 84 P C 0.311 177.585 177.300 -0.043 0.000 1.223 84 P CA -0.278 62.795 63.100 -0.045 0.000 0.785 84 P CB 0.724 32.459 31.700 0.059 0.000 0.923 85 S N -0.471 115.234 115.700 0.008 0.000 2.447 85 S HA -0.082 4.388 4.470 -0.001 0.000 0.233 85 S C 0.474 174.901 174.600 -0.288 0.000 1.006 85 S CA 0.670 58.815 58.200 -0.091 0.000 0.957 85 S CB -0.411 62.777 63.200 -0.020 0.000 0.773 85 S HN 0.540 nan 8.310 nan 0.000 0.507 86 Q N -0.341 119.106 119.800 -0.589 0.000 2.421 86 Q HA 0.410 4.750 4.340 -0.001 0.000 0.280 86 Q C -0.752 174.727 176.000 -0.869 0.000 1.085 86 Q CA -0.767 54.475 55.803 -0.936 0.000 0.807 86 Q CB 1.890 29.661 28.738 -1.613 0.000 1.405 86 Q HN 0.028 nan 8.270 nan 0.000 0.419 87 D N 0.578 120.598 120.400 -0.634 0.000 2.277 87 D HA 0.023 4.663 4.640 -0.001 0.000 0.209 87 D C -0.402 175.602 176.300 -0.494 0.000 0.970 87 D CA 1.042 54.795 54.000 -0.412 0.000 0.874 87 D CB 0.766 41.429 40.800 -0.229 0.000 0.982 87 D HN 0.423 nan 8.370 nan 0.000 0.504 88 E N -0.768 119.000 120.200 -0.720 0.000 2.266 88 E HA 0.255 4.604 4.350 -0.001 0.000 0.268 88 E C -0.438 175.496 176.600 -1.110 0.000 0.879 88 E CA -0.585 55.370 56.400 -0.741 0.000 0.762 88 E CB 1.769 31.301 29.700 -0.280 0.000 1.199 88 E HN 0.042 nan 8.360 nan 0.000 0.422 89 W N 1.681 122.178 121.300 -1.337 0.000 3.008 89 W HA 0.300 4.959 4.660 -0.001 0.000 0.355 89 W C 1.111 177.376 176.519 -0.424 0.000 1.095 89 W CA 0.357 57.225 57.345 -0.794 0.000 1.738 89 W CB 0.927 29.965 29.460 -0.703 0.000 1.091 89 W HN 0.983 nan 8.180 nan 0.000 0.574 90 G N 1.086 109.777 108.800 -0.183 0.000 2.527 90 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.268 90 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.268 90 G C 0.417 175.498 174.900 0.300 0.000 1.175 90 G CA 0.368 45.534 45.100 0.110 0.000 0.962 90 G HN 0.258 nan 8.290 nan 0.000 0.560 91 T N -2.888 111.836 114.554 0.284 0.000 2.824 91 T HA 0.571 4.920 4.350 -0.001 0.000 0.277 91 T C 1.621 176.622 174.700 0.501 0.000 0.975 91 T CA 1.049 63.362 62.100 0.355 0.000 0.966 91 T CB 0.994 69.990 68.868 0.213 0.000 1.054 91 T HN 0.984 nan 8.240 nan 0.000 0.533 92 T N 0.755 115.572 114.554 0.439 0.000 2.720 92 T HA -0.098 4.251 4.350 -0.001 0.000 0.268 92 T C 1.819 176.621 174.700 0.170 0.000 1.037 92 T CA 1.308 63.570 62.100 0.270 0.000 1.144 92 T CB -0.484 68.426 68.868 0.069 0.000 0.864 92 T HN 0.454 nan 8.240 nan 0.000 0.444 93 L N 1.865 123.148 121.223 0.100 0.000 1.989 93 L HA -0.114 4.225 4.340 -0.001 0.000 0.211 93 L C 1.925 178.868 176.870 0.121 0.000 1.071 93 L CA 1.913 56.783 54.840 0.051 0.000 0.749 93 L CB -0.904 41.167 42.059 0.020 0.000 0.890 93 L HN 0.113 nan 8.230 nan 0.000 0.431 94 D N -0.121 120.378 120.400 0.165 0.000 2.116 94 D HA -0.210 4.430 4.640 -0.001 0.000 0.193 94 D C 2.136 178.574 176.300 0.230 0.000 0.998 94 D CA 1.718 55.823 54.000 0.175 0.000 0.836 94 D CB -0.232 40.673 40.800 0.174 0.000 0.951 94 D HN 0.523 nan 8.370 nan 0.000 0.449 95 A N 0.576 123.592 122.820 0.326 0.000 1.898 95 A HA -0.146 4.173 4.320 -0.001 0.000 0.216 95 A C 2.163 179.935 177.584 0.313 0.000 1.181 95 A CA 1.592 53.827 52.037 0.331 0.000 0.620 95 A CB -0.482 18.865 19.000 0.579 0.000 0.819 95 A HN 0.141 nan 8.150 nan 0.000 0.442 96 M N -0.112 119.688 119.600 0.333 0.000 2.229 96 M HA -0.061 4.418 4.480 -0.001 0.000 0.264 96 M C 1.776 178.203 176.300 0.211 0.000 1.063 96 M CA 1.657 57.139 55.300 0.304 0.000 1.114 96 M CB -0.371 32.318 32.600 0.148 0.000 1.387 96 M HN 0.374 nan 8.290 nan 0.000 0.420 97 K N -0.673 119.820 120.400 0.155 0.000 2.057 97 K HA -0.045 4.274 4.320 -0.001 0.000 0.206 97 K C 1.979 178.651 176.600 0.119 0.000 1.050 97 K CA 1.383 57.739 56.287 0.116 0.000 0.935 97 K CB -0.393 32.162 32.500 0.092 0.000 0.715 97 K HN 0.415 nan 8.250 nan 0.000 0.439 98 A N 1.416 124.317 122.820 0.135 0.000 1.933 98 A HA -0.097 4.222 4.320 -0.001 0.000 0.218 98 A C 2.345 179.968 177.584 0.065 0.000 1.175 98 A CA 1.775 53.878 52.037 0.110 0.000 0.628 98 A CB -0.641 18.462 19.000 0.172 0.000 0.814 98 A HN 0.330 nan 8.150 nan 0.000 0.444 99 A N -0.329 122.564 122.820 0.122 0.000 1.898 99 A HA -0.068 4.251 4.320 -0.001 0.000 0.216 99 A C 2.171 179.876 177.584 0.202 0.000 1.181 99 A CA 1.462 53.631 52.037 0.220 0.000 0.620 99 A CB -0.529 18.797 19.000 0.544 0.000 0.819 99 A HN 0.550 nan 8.150 nan 0.000 0.442 100 I N -0.458 120.218 120.570 0.177 0.000 2.315 100 I HA -0.169 4.000 4.170 -0.001 0.000 0.248 100 I C 2.170 178.339 176.117 0.087 0.000 1.117 100 I CA 0.909 62.288 61.300 0.131 0.000 1.404 100 I CB 0.056 38.122 38.000 0.111 0.000 1.071 100 I HN 0.164 nan 8.210 nan 0.000 0.419 101 V N 0.874 120.831 119.914 0.072 0.000 2.332 101 V HA -0.297 3.823 4.120 -0.001 0.000 0.248 101 V C 2.357 178.468 176.094 0.030 0.000 1.055 101 V CA 1.940 64.268 62.300 0.047 0.000 1.038 101 V CB -0.638 31.212 31.823 0.045 0.000 0.651 101 V HN 0.463 nan 8.190 nan 0.000 0.450 102 L N 0.098 121.332 121.223 0.017 0.000 2.027 102 L HA -0.106 4.233 4.340 -0.001 0.000 0.206 102 L C 2.476 179.344 176.870 -0.003 0.000 1.074 102 L CA 1.932 56.756 54.840 -0.027 0.000 0.745 102 L CB -0.838 41.151 42.059 -0.117 0.000 0.898 102 L HN 0.257 nan 8.230 nan 0.000 0.433 103 E N 0.161 120.394 120.200 0.054 0.000 2.110 103 E HA -0.221 4.128 4.350 -0.001 0.000 0.193 103 E C 2.184 178.811 176.600 0.044 0.000 0.988 103 E CA 1.185 57.622 56.400 0.062 0.000 0.804 103 E CB -0.184 29.580 29.700 0.107 0.000 0.745 103 E HN 0.572 nan 8.360 nan 0.000 0.458 104 K N 0.804 121.231 120.400 0.045 0.000 2.097 104 K HA -0.091 4.229 4.320 -0.001 0.000 0.205 104 K C 2.370 178.988 176.600 0.029 0.000 1.050 104 K CA 1.413 57.723 56.287 0.038 0.000 0.938 104 K CB -0.154 32.369 32.500 0.037 0.000 0.718 104 K HN 0.090 nan 8.250 nan 0.000 0.442 105 S N 1.240 116.951 115.700 0.018 0.000 2.382 105 S HA -0.117 4.353 4.470 -0.001 0.000 0.228 105 S C 2.018 176.624 174.600 0.009 0.000 1.027 105 S CA 0.895 59.102 58.200 0.011 0.000 0.991 105 S CB -0.486 62.714 63.200 0.000 0.000 0.823 105 S HN 0.193 nan 8.310 nan 0.000 0.469 106 L N 1.732 122.948 121.223 -0.011 0.000 2.056 106 L HA -0.053 4.286 4.340 -0.001 0.000 0.207 106 L C 2.972 179.879 176.870 0.062 0.000 1.078 106 L CA 1.555 56.382 54.840 -0.021 0.000 0.749 106 L CB -0.805 41.163 42.059 -0.152 0.000 0.901 106 L HN 0.531 nan 8.230 nan 0.000 0.433 107 N N -0.196 118.543 118.700 0.065 0.000 2.120 107 N HA -0.272 4.467 4.740 -0.001 0.000 0.188 107 N C 1.975 177.529 175.510 0.073 0.000 1.024 107 N CA 1.161 54.263 53.050 0.087 0.000 0.852 107 N CB 0.163 38.693 38.487 0.072 0.000 1.003 107 N HN 0.213 nan 8.380 nan 0.000 0.424 108 Q N 0.964 120.795 119.800 0.053 0.000 2.124 108 Q HA -0.005 4.335 4.340 -0.001 0.000 0.202 108 Q C 1.815 177.845 176.000 0.051 0.000 0.977 108 Q CA 1.788 57.617 55.803 0.044 0.000 0.850 108 Q CB -0.470 28.287 28.738 0.032 0.000 0.901 108 Q HN 0.435 nan 8.270 nan 0.000 0.429 109 A N 0.012 122.866 122.820 0.057 0.000 1.902 109 A HA -0.139 4.180 4.320 -0.001 0.000 0.217 109 A C 2.106 179.733 177.584 0.073 0.000 1.181 109 A CA 1.427 53.501 52.037 0.063 0.000 0.623 109 A CB -0.769 18.275 19.000 0.073 0.000 0.818 109 A HN 0.448 nan 8.150 nan 0.000 0.443 110 L N -0.692 120.587 121.223 0.094 0.000 2.046 110 L HA -0.185 4.154 4.340 -0.001 0.000 0.208 110 L C 2.556 179.491 176.870 0.109 0.000 1.077 110 L CA 1.105 56.000 54.840 0.091 0.000 0.747 110 L CB -0.537 41.598 42.059 0.127 0.000 0.896 110 L HN 0.375 nan 8.230 nan 0.000 0.432 111 L N -0.633 120.647 121.223 0.095 0.000 2.093 111 L HA -0.208 4.131 4.340 -0.001 0.000 0.208 111 L C 2.220 179.140 176.870 0.084 0.000 1.085 111 L CA 0.977 55.867 54.840 0.083 0.000 0.755 111 L CB -0.637 41.446 42.059 0.041 0.000 0.904 111 L HN 0.275 nan 8.230 nan 0.000 0.435 112 D N 0.066 120.505 120.400 0.064 0.000 2.144 112 D HA -0.176 4.463 4.640 -0.001 0.000 0.199 112 D C 2.056 178.394 176.300 0.063 0.000 0.984 112 D CA 1.025 55.056 54.000 0.052 0.000 0.834 112 D CB -0.126 40.697 40.800 0.037 0.000 0.955 112 D HN 0.133 nan 8.370 nan 0.000 0.465 113 L N 0.525 121.788 121.223 0.066 0.000 2.093 113 L HA -0.134 4.205 4.340 -0.001 0.000 0.208 113 L C 2.143 179.064 176.870 0.085 0.000 1.085 113 L CA 1.722 56.593 54.840 0.051 0.000 0.755 113 L CB -0.680 41.395 42.059 0.026 0.000 0.904 113 L HN 0.089 nan 8.230 nan 0.000 0.435 114 H N -0.082 119.003 119.070 0.024 0.000 2.353 114 H HA -0.055 4.500 4.556 -0.001 0.000 0.300 114 H C 1.984 177.326 175.328 0.023 0.000 1.090 114 H CA 1.528 57.594 56.048 0.031 0.000 1.327 114 H CB 0.011 29.792 29.762 0.032 0.000 1.383 114 H HN 0.447 nan 8.280 nan 0.000 0.508 115 A N 0.826 123.774 122.820 0.214 0.000 1.930 115 A HA -0.104 4.216 4.320 -0.001 0.000 0.217 115 A C 2.586 180.225 177.584 0.092 0.000 1.175 115 A CA 1.332 53.443 52.037 0.124 0.000 0.627 115 A CB -0.803 18.232 19.000 0.058 0.000 0.815 115 A HN 0.408 nan 8.150 nan 0.000 0.443 116 L N 0.164 121.427 121.223 0.066 0.000 2.017 116 L HA -0.012 4.328 4.340 -0.001 0.000 0.208 116 L C 2.404 179.288 176.870 0.024 0.000 1.073 116 L CA 2.379 57.236 54.840 0.028 0.000 0.745 116 L CB -1.113 40.949 42.059 0.005 0.000 0.894 116 L HN 0.294 nan 8.230 nan 0.000 0.432 117 G N -1.493 107.325 108.800 0.030 0.000 2.446 117 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.217 117 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.217 117 G C 1.575 176.500 174.900 0.041 0.000 1.168 117 G CA 0.972 46.079 45.100 0.013 0.000 0.771 117 G HN 0.491 nan 8.290 nan 0.000 0.551 118 S N 1.128 116.886 115.700 0.097 0.000 2.356 118 S HA -0.048 4.421 4.470 -0.001 0.000 0.223 118 S C 2.790 177.425 174.600 0.060 0.000 1.032 118 S CA 1.277 59.539 58.200 0.104 0.000 1.005 118 S CB -0.453 62.837 63.200 0.150 0.000 0.867 118 S HN 0.607 nan 8.310 nan 0.000 0.449 119 A N 0.671 123.520 122.820 0.047 0.000 1.972 119 A HA -0.113 4.206 4.320 -0.001 0.000 0.219 119 A C 1.976 179.570 177.584 0.017 0.000 1.169 119 A CA 1.409 53.462 52.037 0.027 0.000 0.635 119 A CB -0.458 18.553 19.000 0.019 0.000 0.810 119 A HN 0.453 nan 8.150 nan 0.000 0.446 120 Q N -1.518 118.289 119.800 0.013 0.000 2.365 120 Q HA 0.478 4.818 4.340 -0.001 0.000 0.203 120 Q C 0.496 176.505 176.000 0.015 0.000 0.929 120 Q CA 0.638 56.443 55.803 0.003 0.000 0.948 120 Q CB -0.133 28.594 28.738 -0.018 0.000 1.043 120 Q HN 0.857 nan 8.270 nan 0.000 0.505 121 A N 1.551 124.387 122.820 0.027 0.000 2.362 121 A HA -0.200 4.119 4.320 -0.001 0.000 0.290 121 A C -0.274 177.335 177.584 0.041 0.000 1.441 121 A CA 0.990 53.047 52.037 0.034 0.000 0.743 121 A CB -1.473 17.544 19.000 0.029 0.000 1.125 121 A HN 0.343 nan 8.150 nan 0.000 0.378 122 D N 0.642 121.069 120.400 0.046 0.000 2.456 122 D HA 0.369 5.008 4.640 -0.001 0.000 0.287 122 D C -0.925 175.416 176.300 0.068 0.000 1.186 122 D CA -1.409 52.633 54.000 0.069 0.000 0.916 122 D CB 0.778 41.621 40.800 0.072 0.000 1.029 122 D HN 0.272 nan 8.370 nan 0.000 0.498 123 P HA -0.150 nan 4.420 nan 0.000 0.221 123 P C 1.271 178.616 177.300 0.074 0.000 1.150 123 P CA 0.901 64.037 63.100 0.060 0.000 0.800 123 P CB 0.404 32.142 31.700 0.065 0.000 0.787 124 H N 0.135 119.229 119.070 0.040 0.000 2.357 124 H HA -0.089 4.466 4.556 -0.001 0.000 0.301 124 H C 1.973 177.354 175.328 0.088 0.000 1.082 124 H CA 1.295 57.376 56.048 0.055 0.000 1.342 124 H CB -0.777 29.002 29.762 0.029 0.000 1.389 124 H HN -0.095 nan 8.280 nan 0.000 0.511 125 L N -0.132 121.146 121.223 0.090 0.000 2.012 125 L HA -0.188 4.151 4.340 -0.001 0.000 0.210 125 L C 2.370 179.221 176.870 -0.031 0.000 1.073 125 L CA 1.833 56.708 54.840 0.059 0.000 0.748 125 L CB -1.022 41.090 42.059 0.089 0.000 0.891 125 L HN 0.478 nan 8.230 nan 0.000 0.431 126 C N -0.274 118.940 119.300 -0.144 0.000 2.413 126 C HA -0.180 4.279 4.460 -0.001 0.000 0.276 126 C C 2.506 177.387 174.990 -0.181 0.000 1.248 126 C CA 1.167 59.960 59.018 -0.376 0.000 1.742 126 C CB -1.173 26.369 27.740 -0.329 0.000 2.017 126 C HN 0.738 nan 8.230 nan 0.000 0.481 127 D N -0.447 119.900 120.400 -0.088 0.000 2.144 127 D HA -0.161 4.478 4.640 -0.001 0.000 0.200 127 D C 1.871 178.123 176.300 -0.079 0.000 0.978 127 D CA 0.937 54.895 54.000 -0.070 0.000 0.833 127 D CB -0.304 40.460 40.800 -0.060 0.000 0.961 127 D HN 0.466 nan 8.370 nan 0.000 0.470 128 F N 0.330 120.159 119.950 -0.201 0.000 2.126 128 F HA -0.126 4.400 4.527 -0.001 0.000 0.299 128 F C 1.743 177.627 175.800 0.140 0.000 1.096 128 F CA 0.988 58.975 58.000 -0.021 0.000 1.255 128 F CB -0.253 38.703 39.000 -0.074 0.000 0.997 128 F HN 0.010 nan 8.300 nan 0.000 0.479 129 L N 0.712 121.966 121.223 0.051 0.000 2.093 129 L HA -0.140 4.200 4.340 -0.001 0.000 0.208 129 L C 2.311 179.196 176.870 0.025 0.000 1.085 129 L CA 1.693 56.561 54.840 0.047 0.000 0.755 129 L CB -1.291 40.796 42.059 0.046 0.000 0.904 129 L HN 0.244 nan 8.230 nan 0.000 0.435 130 E N -1.471 118.711 120.200 -0.030 0.000 2.208 130 E HA -0.106 4.243 4.350 -0.001 0.000 0.193 130 E C 2.086 178.595 176.600 -0.150 0.000 0.988 130 E CA 1.141 57.527 56.400 -0.023 0.000 0.828 130 E CB 0.070 29.780 29.700 0.017 0.000 0.763 130 E HN 0.377 nan 8.360 nan 0.000 0.478 131 S N -0.269 115.219 115.700 -0.353 0.000 2.439 131 S HA -0.024 4.445 4.470 -0.001 0.000 0.224 131 S C 1.074 175.252 174.600 -0.703 0.000 1.029 131 S CA 0.669 58.520 58.200 -0.582 0.000 0.946 131 S CB 0.017 62.716 63.200 -0.835 0.000 0.797 131 S HN 0.399 nan 8.310 nan 0.000 0.504 132 H N -1.779 117.107 119.070 -0.305 0.000 2.893 132 H HA 0.431 4.986 4.556 -0.002 0.000 0.270 132 H C 0.458 175.334 175.328 -0.753 0.000 1.095 132 H CA -0.018 55.700 56.048 -0.548 0.000 1.186 132 H CB 0.419 29.697 29.762 -0.807 0.000 1.562 132 H HN 0.276 nan 8.280 nan 0.000 0.536 133 F N -1.449 118.433 119.950 -0.114 0.000 2.411 133 F HA 0.112 4.639 4.527 -0.001 0.000 0.286 133 F C 1.404 177.212 175.800 0.014 0.000 0.858 133 F CA -0.196 57.788 58.000 -0.026 0.000 1.080 133 F CB -0.023 38.959 39.000 -0.030 0.000 0.961 133 F HN -0.065 nan 8.300 nan 0.000 0.742 134 L N 0.973 122.310 121.223 0.190 0.000 2.017 134 L HA -0.200 4.139 4.340 -0.001 0.000 0.208 134 L C 1.927 178.841 176.870 0.073 0.000 1.073 134 L CA 2.128 57.047 54.840 0.132 0.000 0.745 134 L CB -0.845 41.281 42.059 0.113 0.000 0.894 134 L HN 0.128 nan 8.230 nan 0.000 0.432 135 D N -1.130 119.286 120.400 0.027 0.000 2.183 135 D HA -0.206 4.433 4.640 -0.001 0.000 0.203 135 D C 2.157 178.458 176.300 0.003 0.000 0.969 135 D CA 0.925 54.927 54.000 0.004 0.000 0.842 135 D CB 0.125 40.910 40.800 -0.024 0.000 0.957 135 D HN 0.478 nan 8.370 nan 0.000 0.484 136 E N -0.008 120.191 120.200 -0.003 0.000 2.106 136 E HA -0.207 4.142 4.350 -0.001 0.000 0.192 136 E C 1.642 178.263 176.600 0.035 0.000 0.984 136 E CA 0.887 57.283 56.400 -0.006 0.000 0.806 136 E CB 0.037 29.711 29.700 -0.044 0.000 0.750 136 E HN 0.133 nan 8.360 nan 0.000 0.458 137 E N 0.499 120.748 120.200 0.081 0.000 2.047 137 E HA -0.123 4.226 4.350 -0.001 0.000 0.191 137 E C 2.302 178.937 176.600 0.058 0.000 0.987 137 E CA 0.925 57.381 56.400 0.092 0.000 0.799 137 E CB -0.348 29.430 29.700 0.131 0.000 0.752 137 E HN 0.192 nan 8.360 nan 0.000 0.449 138 V N 1.682 121.624 119.914 0.046 0.000 2.287 138 V HA -0.282 3.838 4.120 -0.001 0.000 0.248 138 V C 2.298 178.401 176.094 0.015 0.000 1.053 138 V CA 1.917 64.234 62.300 0.028 0.000 1.027 138 V CB -0.345 31.490 31.823 0.020 0.000 0.646 138 V HN 0.247 nan 8.190 nan 0.000 0.447 139 K N -0.625 119.779 120.400 0.007 0.000 2.057 139 K HA -0.183 4.136 4.320 -0.001 0.000 0.207 139 K C 2.074 178.670 176.600 -0.007 0.000 1.049 139 K CA 1.433 57.716 56.287 -0.006 0.000 0.931 139 K CB -0.356 32.136 32.500 -0.014 0.000 0.714 139 K HN 0.282 nan 8.250 nan 0.000 0.440 140 L N 1.466 122.692 121.223 0.005 0.000 2.056 140 L HA -0.089 4.250 4.340 -0.001 0.000 0.207 140 L C 1.893 178.781 176.870 0.030 0.000 1.078 140 L CA 1.454 56.301 54.840 0.011 0.000 0.749 140 L CB -0.194 41.873 42.059 0.013 0.000 0.901 140 L HN 0.117 nan 8.230 nan 0.000 0.433 141 I N -0.486 120.106 120.570 0.037 0.000 2.226 141 I HA -0.280 3.889 4.170 -0.001 0.000 0.245 141 I C 2.455 178.582 176.117 0.017 0.000 1.100 141 I CA 1.248 62.573 61.300 0.042 0.000 1.374 141 I CB -0.361 37.666 38.000 0.044 0.000 1.057 141 I HN 0.246 nan 8.210 nan 0.000 0.413 142 K N 1.802 122.202 120.400 -0.000 0.000 2.032 142 K HA -0.233 4.086 4.320 -0.001 0.000 0.209 142 K C 2.075 178.640 176.600 -0.059 0.000 1.048 142 K CA 1.722 57.996 56.287 -0.021 0.000 0.927 142 K CB -0.294 32.194 32.500 -0.020 0.000 0.712 142 K HN 0.106 nan 8.250 nan 0.000 0.441 143 K N -0.132 120.218 120.400 -0.084 0.000 2.057 143 K HA -0.110 4.209 4.320 -0.001 0.000 0.207 143 K C 2.088 178.499 176.600 -0.314 0.000 1.049 143 K CA 1.730 57.891 56.287 -0.210 0.000 0.931 143 K CB -0.114 32.292 32.500 -0.155 0.000 0.714 143 K HN 0.213 nan 8.250 nan 0.000 0.440 144 M N -0.162 119.389 119.600 -0.082 0.000 2.175 144 M HA -0.076 4.403 4.480 -0.001 0.000 0.264 144 M C 2.253 178.564 176.300 0.018 0.000 1.063 144 M CA 1.629 56.949 55.300 0.033 0.000 1.119 144 M CB -0.391 32.302 32.600 0.156 0.000 1.377 144 M HN 0.340 nan 8.290 nan 0.000 0.415 145 G N 0.372 109.170 108.800 -0.002 0.000 2.418 145 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.217 145 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.217 145 G C 1.014 175.909 174.900 -0.009 0.000 1.158 145 G CA 1.125 46.227 45.100 0.003 0.000 0.771 145 G HN 0.337 nan 8.290 nan 0.000 0.545 146 D N 0.098 120.470 120.400 -0.047 0.000 2.117 146 D HA -0.080 4.559 4.640 -0.001 0.000 0.197 146 D C 2.247 178.586 176.300 0.064 0.000 0.987 146 D CA 0.889 54.874 54.000 -0.025 0.000 0.829 146 D CB -0.372 40.382 40.800 -0.077 0.000 0.961 146 D HN 0.267 nan 8.370 nan 0.000 0.460 147 H N 0.363 119.445 119.070 0.021 0.000 2.321 147 H HA 0.004 4.559 4.556 -0.002 0.000 0.300 147 H C 2.449 177.667 175.328 -0.185 0.000 1.087 147 H CA 0.506 56.559 56.048 0.007 0.000 1.319 147 H CB -0.700 29.061 29.762 -0.001 0.000 1.379 147 H HN 0.146 nan 8.280 nan 0.000 0.501 148 L N -0.109 121.123 121.223 0.015 0.000 2.042 148 L HA -0.207 4.132 4.340 -0.001 0.000 0.210 148 L C 2.479 179.301 176.870 -0.080 0.000 1.076 148 L CA 1.691 56.496 54.840 -0.059 0.000 0.749 148 L CB -0.569 41.488 42.059 -0.003 0.000 0.893 148 L HN 0.268 nan 8.230 nan 0.000 0.432 149 T N -0.696 113.837 114.554 -0.035 0.000 2.746 149 T HA -0.155 4.194 4.350 -0.001 0.000 0.267 149 T C 1.728 176.400 174.700 -0.047 0.000 1.039 149 T CA 1.326 63.409 62.100 -0.028 0.000 1.142 149 T CB -0.205 68.662 68.868 -0.003 0.000 0.866 149 T HN 0.338 nan 8.240 nan 0.000 0.444 150 N N 0.802 119.476 118.700 -0.044 0.000 2.171 150 N HA 0.045 4.784 4.740 -0.001 0.000 0.184 150 N C 1.974 177.362 175.510 -0.203 0.000 1.021 150 N CA 0.911 53.938 53.050 -0.038 0.000 0.854 150 N CB -0.216 38.359 38.487 0.147 0.000 0.994 150 N HN 0.367 nan 8.380 nan 0.000 0.426 151 I N 1.866 122.148 120.570 -0.481 0.000 2.163 151 I HA -0.308 3.861 4.170 -0.001 0.000 0.243 151 I C 2.395 178.381 176.117 -0.218 0.000 1.085 151 I CA 1.310 62.298 61.300 -0.520 0.000 1.347 151 I CB -0.265 37.361 38.000 -0.623 0.000 1.044 151 I HN 0.136 nan 8.210 nan 0.000 0.408 152 Q N 0.077 119.789 119.800 -0.148 0.000 2.084 152 Q HA -0.247 4.092 4.340 -0.001 0.000 0.202 152 Q C 2.358 178.328 176.000 -0.049 0.000 0.978 152 Q CA 1.501 57.260 55.803 -0.074 0.000 0.844 152 Q CB -0.244 28.465 28.738 -0.049 0.000 0.898 152 Q HN 0.370 nan 8.270 nan 0.000 0.426 153 R N 0.519 120.991 120.500 -0.046 0.000 2.120 153 R HA -0.111 4.229 4.340 -0.001 0.000 0.234 153 R C 1.880 178.173 176.300 -0.012 0.000 1.123 153 R CA 0.983 57.072 56.100 -0.019 0.000 0.975 153 R CB -0.046 30.249 30.300 -0.007 0.000 0.866 153 R HN 0.230 nan 8.270 nan 0.000 0.446 154 L N 0.803 122.012 121.223 -0.024 0.000 2.395 154 L HA 0.033 4.372 4.340 -0.001 0.000 0.218 154 L C 1.036 177.907 176.870 0.002 0.000 1.130 154 L CA -0.148 54.691 54.840 -0.001 0.000 0.826 154 L CB -0.018 42.045 42.059 0.007 0.000 0.941 154 L HN 0.086 nan 8.230 nan 0.000 0.451 159 A N 0.407 123.248 122.820 0.035 0.000 1.902 159 A HA 0.001 4.320 4.320 -0.001 0.000 0.217 159 A C 1.869 179.490 177.584 0.062 0.000 1.181 159 A CA 2.231 54.293 52.037 0.043 0.000 0.623 159 A CB -0.397 18.627 19.000 0.041 0.000 0.818 159 A HN 0.575 nan 8.150 nan 0.000 0.443 160 G N -0.055 108.781 108.800 0.060 0.000 2.421 160 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.216 160 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.216 160 G C 1.510 176.470 174.900 0.101 0.000 1.171 160 G CA 1.216 46.360 45.100 0.074 0.000 0.775 160 G HN 0.525 nan 8.290 nan 0.000 0.543 161 L N 1.583 122.855 121.223 0.082 0.000 2.012 161 L HA 0.119 4.458 4.340 -0.001 0.000 0.210 161 L C 2.796 179.757 176.870 0.151 0.000 1.073 161 L CA 2.553 57.459 54.840 0.110 0.000 0.748 161 L CB -1.032 41.068 42.059 0.069 0.000 0.891 161 L HN 0.166 nan 8.230 nan 0.000 0.431 162 G N -1.235 107.628 108.800 0.105 0.000 2.440 162 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.218 162 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.218 162 G C 1.519 176.493 174.900 0.123 0.000 1.154 162 G CA 0.851 46.008 45.100 0.096 0.000 0.767 162 G HN 0.566 nan 8.290 nan 0.000 0.552 163 E N -0.882 119.395 120.200 0.128 0.000 2.072 163 E HA -0.171 4.178 4.350 -0.001 0.000 0.191 163 E C 2.056 178.767 176.600 0.185 0.000 0.985 163 E CA 0.733 57.221 56.400 0.147 0.000 0.801 163 E CB -0.293 29.496 29.700 0.147 0.000 0.750 163 E HN 0.517 nan 8.360 nan 0.000 0.452 164 Y N 0.993 121.336 120.300 0.072 0.000 2.145 164 Y HA -0.192 4.357 4.550 -0.001 0.000 0.286 164 Y C 1.854 177.776 175.900 0.036 0.000 1.145 164 Y CA 1.672 59.801 58.100 0.048 0.000 1.148 164 Y CB -0.234 38.247 38.460 0.034 0.000 0.981 164 Y HN 0.033 nan 8.280 nan 0.000 0.507 165 L N -1.388 119.862 121.223 0.046 0.000 2.093 165 L HA -0.189 4.151 4.340 -0.001 0.000 0.208 165 L C 2.316 179.136 176.870 -0.082 0.000 1.085 165 L CA 1.355 56.160 54.840 -0.058 0.000 0.755 165 L CB -0.691 41.408 42.059 0.065 0.000 0.904 165 L HN 0.271 nan 8.230 nan 0.000 0.435 166 F N 0.964 120.832 119.950 -0.137 0.000 2.102 166 F HA -0.239 4.288 4.527 -0.001 0.000 0.298 166 F C 2.669 178.326 175.800 -0.239 0.000 1.105 166 F CA 1.771 59.667 58.000 -0.173 0.000 1.239 166 F CB -0.189 38.716 39.000 -0.158 0.000 0.991 166 F HN 0.072 nan 8.300 nan 0.000 0.474 167 E N 0.395 120.472 120.200 -0.206 0.000 2.077 167 E HA -0.211 4.138 4.350 -0.001 0.000 0.193 167 E C 2.292 178.659 176.600 -0.388 0.000 0.989 167 E CA 1.033 57.245 56.400 -0.314 0.000 0.800 167 E CB -0.099 29.506 29.700 -0.159 0.000 0.746 167 E HN 0.303 nan 8.360 nan 0.000 0.452 168 R N -0.148 120.097 120.500 -0.425 0.000 2.073 168 R HA 0.031 4.371 4.340 -0.001 0.000 0.229 168 R C 2.427 178.537 176.300 -0.316 0.000 1.120 168 R CA 0.742 56.599 56.100 -0.405 0.000 0.967 168 R CB -0.273 29.700 30.300 -0.545 0.000 0.862 168 R HN 0.296 nan 8.270 nan 0.000 0.436 169 L N -1.077 119.952 121.223 -0.324 0.000 2.609 169 L HA 0.136 4.475 4.340 -0.001 0.000 0.230 169 L C 1.541 178.227 176.870 -0.306 0.000 1.087 169 L CA 0.388 55.078 54.840 -0.250 0.000 0.874 169 L CB 0.327 42.285 42.059 -0.169 0.000 1.114 169 L HN 0.040 nan 8.230 nan 0.000 0.488 170 T N -0.333 113.910 114.554 -0.519 0.000 3.071 170 T HA 0.270 4.619 4.350 -0.001 0.000 0.239 170 T C 0.907 175.257 174.700 -0.584 0.000 0.997 170 T CA 0.194 61.927 62.100 -0.612 0.000 1.134 170 T CB 0.378 68.612 68.868 -1.057 0.000 0.928 170 T HN -0.094 nan 8.240 nan 0.000 0.453 171 L N 0.000 120.802 121.223 -0.702 0.000 2.949 171 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 171 L CA 0.000 54.536 54.840 -0.506 0.000 0.813 171 L CB 0.000 41.711 42.059 -0.580 0.000 0.961 171 L HN 0.000 nan 8.230 nan 0.000 0.502