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 3f39_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 0.000 174.590 174.600 -0.017 0.000 1.055 2 S CA 0.000 58.191 58.200 -0.014 0.000 1.107 2 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 3 Q N 1.834 121.622 119.800 -0.021 0.000 2.224 3 Q HA 0.051 4.390 4.340 -0.001 0.000 0.203 3 Q C 1.876 177.858 176.000 -0.030 0.000 0.970 3 Q CA 1.860 57.650 55.803 -0.021 0.000 0.865 3 Q CB -0.629 28.097 28.738 -0.020 0.000 0.922 3 Q HN 0.862 nan 8.270 nan 0.000 0.445 4 I N -2.451 118.095 120.570 -0.041 0.000 3.854 4 I HA 0.222 4.391 4.170 -0.001 0.000 0.312 4 I C 1.029 177.107 176.117 -0.065 0.000 1.273 4 I CA -0.623 60.642 61.300 -0.057 0.000 1.298 4 I CB 0.110 38.064 38.000 -0.077 0.000 1.071 4 I HN -0.081 nan 8.210 nan 0.000 0.428 5 R N 2.976 123.447 120.500 -0.050 0.000 2.484 5 R HA 0.128 4.467 4.340 -0.001 0.000 0.293 5 R C -0.479 175.813 176.300 -0.014 0.000 1.023 5 R CA 0.439 56.518 56.100 -0.035 0.000 1.037 5 R CB 0.343 30.650 30.300 0.010 0.000 0.951 5 R HN 0.509 nan 8.270 nan 0.000 0.418 6 Q N 3.654 123.447 119.800 -0.011 0.000 2.281 6 Q HA 0.057 4.397 4.340 -0.001 0.000 0.263 6 Q C -0.914 175.106 176.000 0.032 0.000 0.989 6 Q CA -0.393 55.411 55.803 0.001 0.000 0.852 6 Q CB 1.172 29.895 28.738 -0.025 0.000 1.337 6 Q HN 0.931 nan 8.270 nan 0.000 0.418 7 N N 2.871 121.598 118.700 0.045 0.000 2.741 7 N HA -0.264 4.475 4.740 -0.001 0.000 0.250 7 N C -1.725 173.856 175.510 0.118 0.000 1.115 7 N CA 0.488 53.572 53.050 0.057 0.000 0.724 7 N CB -0.330 38.184 38.487 0.044 0.000 1.090 7 N HN 0.556 nan 8.380 nan 0.000 0.558 8 Y N 1.670 121.945 120.300 -0.041 0.000 2.464 8 Y HA 0.352 4.902 4.550 -0.001 0.000 0.326 8 Y C 0.162 176.037 175.900 -0.042 0.000 0.969 8 Y CA -0.559 57.513 58.100 -0.047 0.000 1.270 8 Y CB 0.509 38.931 38.460 -0.063 0.000 1.103 8 Y HN 0.185 nan 8.280 nan 0.000 0.491 9 S N 1.422 116.961 115.700 -0.269 0.000 2.585 9 S HA 0.076 4.545 4.470 -0.001 0.000 0.273 9 S C 1.339 175.757 174.600 -0.303 0.000 1.339 9 S CA 0.050 58.120 58.200 -0.217 0.000 1.028 9 S CB 1.186 64.287 63.200 -0.165 0.000 0.906 9 S HN 0.782 nan 8.310 nan 0.000 0.528 10 T N -0.645 113.805 114.554 -0.175 0.000 2.881 10 T HA -0.108 4.241 4.350 -0.001 0.000 0.270 10 T C 1.186 175.785 174.700 -0.168 0.000 1.068 10 T CA 1.396 63.405 62.100 -0.153 0.000 1.131 10 T CB -0.619 68.198 68.868 -0.085 0.000 0.871 10 T HN 0.684 nan 8.240 nan 0.000 0.479 11 E N 0.907 121.012 120.200 -0.158 0.000 2.072 11 E HA 0.017 4.367 4.350 -0.001 0.000 0.191 11 E C 2.384 178.881 176.600 -0.173 0.000 0.985 11 E CA 0.817 57.137 56.400 -0.133 0.000 0.801 11 E CB -0.583 29.057 29.700 -0.101 0.000 0.750 11 E HN 0.346 nan 8.360 nan 0.000 0.452 12 V N 1.075 120.831 119.914 -0.263 0.000 2.358 12 V HA -0.254 3.865 4.120 -0.001 0.000 0.246 12 V C 2.362 178.250 176.094 -0.344 0.000 1.047 12 V CA 1.998 64.116 62.300 -0.303 0.000 1.035 12 V CB -0.415 31.160 31.823 -0.413 0.000 0.658 12 V HN 0.329 nan 8.190 nan 0.000 0.452 13 E N 0.402 120.299 120.200 -0.506 0.000 2.070 13 E HA -0.285 4.064 4.350 -0.001 0.000 0.197 13 E C 2.192 178.716 176.600 -0.126 0.000 1.004 13 E CA 1.741 57.972 56.400 -0.282 0.000 0.805 13 E CB -0.225 29.355 29.700 -0.200 0.000 0.744 13 E HN 0.563 nan 8.360 nan 0.000 0.451 14 A N 1.063 123.808 122.820 -0.126 0.000 1.898 14 A HA -0.035 4.284 4.320 -0.001 0.000 0.216 14 A C 2.394 179.937 177.584 -0.068 0.000 1.181 14 A CA 1.752 53.739 52.037 -0.083 0.000 0.620 14 A CB -0.719 18.239 19.000 -0.071 0.000 0.819 14 A HN 0.428 nan 8.150 nan 0.000 0.442 15 A N -0.642 122.133 122.820 -0.075 0.000 1.969 15 A HA 0.046 4.366 4.320 -0.001 0.000 0.218 15 A C 2.193 179.755 177.584 -0.037 0.000 1.169 15 A CA 1.630 53.638 52.037 -0.047 0.000 0.635 15 A CB -0.777 18.194 19.000 -0.048 0.000 0.810 15 A HN 0.347 nan 8.150 nan 0.000 0.445 16 V N 0.954 120.837 119.914 -0.051 0.000 2.343 16 V HA -0.251 3.869 4.120 -0.001 0.000 0.247 16 V C 2.298 178.366 176.094 -0.043 0.000 1.051 16 V CA 2.096 64.372 62.300 -0.039 0.000 1.036 16 V CB -0.880 30.936 31.823 -0.012 0.000 0.654 16 V HN 0.556 nan 8.190 nan 0.000 0.451 17 N N 0.270 118.931 118.700 -0.065 0.000 2.104 17 N HA -0.148 4.591 4.740 -0.001 0.000 0.190 17 N C 1.962 177.447 175.510 -0.041 0.000 1.024 17 N CA 1.361 54.353 53.050 -0.096 0.000 0.853 17 N CB -0.329 38.080 38.487 -0.129 0.000 1.008 17 N HN 0.490 nan 8.380 nan 0.000 0.424 18 R N 0.190 120.681 120.500 -0.015 0.000 2.092 18 R HA -0.041 4.299 4.340 -0.001 0.000 0.231 18 R C 2.046 178.384 176.300 0.063 0.000 1.119 18 R CA 0.598 56.711 56.100 0.021 0.000 0.970 18 R CB -0.439 29.871 30.300 0.015 0.000 0.864 18 R HN 0.124 nan 8.270 nan 0.000 0.440 19 L N 0.782 122.043 121.223 0.062 0.000 2.093 19 L HA -0.122 4.217 4.340 -0.001 0.000 0.208 19 L C 2.101 179.092 176.870 0.202 0.000 1.085 19 L CA 1.357 56.277 54.840 0.133 0.000 0.755 19 L CB -0.189 41.913 42.059 0.071 0.000 0.904 19 L HN -0.103 nan 8.230 nan 0.000 0.435 20 V N 0.197 120.177 119.914 0.109 0.000 2.332 20 V HA -0.343 3.776 4.120 -0.001 0.000 0.248 20 V C 2.509 178.733 176.094 0.218 0.000 1.055 20 V CA 2.118 64.509 62.300 0.152 0.000 1.038 20 V CB -0.937 30.930 31.823 0.072 0.000 0.651 20 V HN 0.645 nan 8.190 nan 0.000 0.450 21 N N 0.186 118.983 118.700 0.162 0.000 2.120 21 N HA -0.156 4.584 4.740 -0.001 0.000 0.188 21 N C 1.893 177.502 175.510 0.165 0.000 1.024 21 N CA 1.617 54.766 53.050 0.164 0.000 0.852 21 N CB -0.095 38.461 38.487 0.116 0.000 1.003 21 N HN 0.445 nan 8.380 nan 0.000 0.424 22 L N -0.284 121.038 121.223 0.164 0.000 2.046 22 L HA -0.191 4.149 4.340 -0.001 0.000 0.208 22 L C 2.237 179.170 176.870 0.104 0.000 1.077 22 L CA 1.231 56.143 54.840 0.120 0.000 0.747 22 L CB -0.666 41.456 42.059 0.106 0.000 0.896 22 L HN 0.199 nan 8.230 nan 0.000 0.432 23 Y N -0.155 120.215 120.300 0.116 0.000 2.181 23 Y HA -0.232 4.317 4.550 -0.001 0.000 0.288 23 Y C 2.443 178.429 175.900 0.143 0.000 1.146 23 Y CA 1.230 59.418 58.100 0.147 0.000 1.164 23 Y CB -0.113 38.458 38.460 0.184 0.000 0.982 23 Y HN 0.061 nan 8.280 nan 0.000 0.515 24 L N -0.719 120.669 121.223 0.274 0.000 2.056 24 L HA -0.214 4.126 4.340 -0.001 0.000 0.207 24 L C 2.546 179.517 176.870 0.168 0.000 1.078 24 L CA 1.321 56.281 54.840 0.200 0.000 0.749 24 L CB -0.416 41.748 42.059 0.176 0.000 0.901 24 L HN 0.103 nan 8.230 nan 0.000 0.433 25 R N 0.347 120.938 120.500 0.152 0.000 2.081 25 R HA -0.163 4.177 4.340 -0.001 0.000 0.235 25 R C 2.320 178.669 176.300 0.082 0.000 1.131 25 R CA 1.466 57.657 56.100 0.152 0.000 0.960 25 R CB -0.255 30.108 30.300 0.104 0.000 0.856 25 R HN 0.329 nan 8.270 nan 0.000 0.436 26 A N 0.154 122.974 122.820 0.000 0.000 1.902 26 A HA -0.188 4.131 4.320 -0.001 0.000 0.217 26 A C 2.172 179.720 177.584 -0.060 0.000 1.181 26 A CA 1.890 53.840 52.037 -0.145 0.000 0.623 26 A CB -0.895 17.998 19.000 -0.178 0.000 0.818 26 A HN 0.596 nan 8.150 nan 0.000 0.443 27 S N -1.621 114.162 115.700 0.138 0.000 2.383 27 S HA -0.245 4.225 4.470 -0.001 0.000 0.229 27 S C 1.999 176.752 174.600 0.256 0.000 1.030 27 S CA 1.656 60.000 58.200 0.239 0.000 1.002 27 S CB -0.718 62.613 63.200 0.219 0.000 0.829 27 S HN 0.556 nan 8.310 nan 0.000 0.467 28 Y N 2.891 123.225 120.300 0.057 0.000 2.200 28 Y HA 0.013 4.562 4.550 -0.001 0.000 0.290 28 Y C 2.678 178.596 175.900 0.031 0.000 1.137 28 Y CA 1.300 59.436 58.100 0.061 0.000 1.163 28 Y CB -1.219 37.273 38.460 0.054 0.000 0.988 28 Y HN 0.334 nan 8.280 nan 0.000 0.518 29 T N -0.080 114.461 114.554 -0.021 0.000 2.746 29 T HA -0.212 4.138 4.350 -0.001 0.000 0.267 29 T C 1.589 176.097 174.700 -0.320 0.000 1.039 29 T CA 1.868 63.826 62.100 -0.238 0.000 1.142 29 T CB -0.530 68.110 68.868 -0.380 0.000 0.866 29 T HN 0.299 nan 8.240 nan 0.000 0.444 30 Y N 0.744 120.976 120.300 -0.114 0.000 2.293 30 Y HA 0.100 4.650 4.550 -0.001 0.000 0.291 30 Y C 2.075 177.966 175.900 -0.016 0.000 1.137 30 Y CA -0.310 57.709 58.100 -0.135 0.000 1.202 30 Y CB -0.842 37.611 38.460 -0.013 0.000 0.990 30 Y HN 0.116 nan 8.280 nan 0.000 0.537 31 L N -0.777 120.599 121.223 0.255 0.000 2.012 31 L HA -0.208 4.131 4.340 -0.001 0.000 0.210 31 L C 2.608 179.685 176.870 0.346 0.000 1.073 31 L CA 2.210 57.247 54.840 0.328 0.000 0.748 31 L CB -1.070 41.226 42.059 0.396 0.000 0.891 31 L HN 0.181 nan 8.230 nan 0.000 0.431 32 S N -0.994 114.830 115.700 0.206 0.000 2.356 32 S HA -0.163 4.306 4.470 -0.001 0.000 0.223 32 S C 2.080 176.805 174.600 0.208 0.000 1.032 32 S CA 1.534 59.888 58.200 0.255 0.000 1.005 32 S CB -0.469 62.881 63.200 0.251 0.000 0.867 32 S HN 0.472 nan 8.310 nan 0.000 0.449 33 L N 0.967 122.036 121.223 -0.258 0.000 2.012 33 L HA -0.062 4.277 4.340 -0.001 0.000 0.210 33 L C 2.852 179.826 176.870 0.173 0.000 1.073 33 L CA 1.465 55.996 54.840 -0.515 0.000 0.748 33 L CB -1.110 40.234 42.059 -1.192 0.000 0.891 33 L HN 0.517 nan 8.230 nan 0.000 0.431 34 G N -0.623 108.301 108.800 0.206 0.000 2.459 34 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.217 34 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.217 34 G C 1.345 176.314 174.900 0.116 0.000 1.183 34 G CA 0.720 45.959 45.100 0.232 0.000 0.776 34 G HN 0.228 nan 8.290 nan 0.000 0.552 35 F N -0.565 119.539 119.950 0.257 0.000 2.293 35 F HA 0.069 4.596 4.527 -0.001 0.000 0.300 35 F C 2.257 178.186 175.800 0.216 0.000 1.086 35 F CA 0.660 58.789 58.000 0.215 0.000 1.375 35 F CB -0.437 38.665 39.000 0.169 0.000 1.045 35 F HN 0.250 nan 8.300 nan 0.000 0.516 36 Y N -0.384 120.082 120.300 0.277 0.000 2.181 36 Y HA -0.263 4.286 4.550 -0.001 0.000 0.288 36 Y C 1.794 177.681 175.900 -0.022 0.000 1.146 36 Y CA 1.561 59.733 58.100 0.120 0.000 1.164 36 Y CB -0.831 37.718 38.460 0.149 0.000 0.982 36 Y HN 0.004 nan 8.280 nan 0.000 0.515 37 F N 0.101 120.127 119.950 0.126 0.000 2.661 37 F HA -0.004 4.522 4.527 -0.001 0.000 0.298 37 F C 1.865 177.667 175.800 0.003 0.000 1.137 37 F CA 1.322 59.336 58.000 0.023 0.000 1.454 37 F CB -0.334 38.791 39.000 0.210 0.000 1.103 37 F HN 0.141 nan 8.300 nan 0.000 0.577 38 D N -0.053 120.438 120.400 0.153 0.000 2.355 38 D HA -0.027 4.612 4.640 -0.001 0.000 0.218 38 D C 0.764 177.115 176.300 0.085 0.000 1.004 38 D CA 0.114 54.186 54.000 0.121 0.000 0.880 38 D CB 0.133 41.006 40.800 0.122 0.000 0.911 38 D HN 0.021 nan 8.370 nan 0.000 0.528 39 R N 0.997 121.498 120.500 0.002 0.000 2.640 39 R HA -0.009 4.330 4.340 -0.001 0.000 0.270 39 R C 1.391 177.676 176.300 -0.025 0.000 1.024 39 R CA 0.685 56.766 56.100 -0.032 0.000 1.085 39 R CB 0.436 30.642 30.300 -0.157 0.000 0.963 39 R HN 0.363 nan 8.270 nan 0.000 0.426 40 D N 2.067 122.469 120.400 0.003 0.000 2.264 40 D HA -0.172 4.467 4.640 -0.001 0.000 0.208 40 D C 0.339 176.636 176.300 -0.005 0.000 0.966 40 D CA 1.118 55.125 54.000 0.011 0.000 0.864 40 D CB 0.050 40.862 40.800 0.020 0.000 0.933 40 D HN 0.605 nan 8.370 nan 0.000 0.499 41 D N 0.256 120.638 120.400 -0.029 0.000 2.325 41 D HA 0.018 4.657 4.640 -0.001 0.000 0.225 41 D C 1.498 177.762 176.300 -0.060 0.000 1.096 41 D CA -0.197 53.784 54.000 -0.031 0.000 0.844 41 D CB 0.686 41.472 40.800 -0.023 0.000 0.925 41 D HN 0.256 nan 8.370 nan 0.000 0.513 42 V N -0.039 119.818 119.914 -0.095 0.000 3.278 42 V HA 0.416 4.535 4.120 -0.001 0.000 0.215 42 V C 0.899 177.004 176.094 0.018 0.000 1.287 42 V CA 0.274 62.503 62.300 -0.118 0.000 1.302 42 V CB -0.476 31.072 31.823 -0.458 0.000 1.228 42 V HN 0.306 nan 8.190 nan 0.000 0.523 43 A N 0.975 123.811 122.820 0.027 0.000 2.578 43 A HA -0.192 4.128 4.320 -0.001 0.000 0.298 43 A C -0.178 177.481 177.584 0.125 0.000 1.472 43 A CA 0.813 52.896 52.037 0.077 0.000 0.734 43 A CB -2.045 16.991 19.000 0.061 0.000 1.091 43 A HN 0.483 nan 8.150 nan 0.000 0.426 44 L N 0.182 121.515 121.223 0.184 0.000 2.408 44 L HA 0.310 4.650 4.340 -0.001 0.000 0.257 44 L C 1.374 178.297 176.870 0.089 0.000 1.053 44 L CA 0.053 54.985 54.840 0.153 0.000 0.922 44 L CB 1.152 43.351 42.059 0.233 0.000 1.261 44 L HN 0.696 nan 8.230 nan 0.000 0.458 45 E N 2.174 122.381 120.200 0.012 0.000 2.110 45 E HA -0.159 4.190 4.350 -0.001 0.000 0.193 45 E C 1.875 178.387 176.600 -0.146 0.000 0.988 45 E CA 1.409 57.787 56.400 -0.037 0.000 0.804 45 E CB 0.268 29.898 29.700 -0.116 0.000 0.745 45 E HN 0.826 nan 8.360 nan 0.000 0.458 46 G N 0.513 109.186 108.800 -0.211 0.000 2.432 46 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.219 46 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.219 46 G C 1.606 176.401 174.900 -0.176 0.000 1.135 46 G CA 0.945 45.896 45.100 -0.249 0.000 0.767 46 G HN 0.229 nan 8.290 nan 0.000 0.550 47 V N 0.301 120.106 119.914 -0.181 0.000 2.323 47 V HA -0.178 3.942 4.120 -0.001 0.000 0.244 47 V C 2.948 179.016 176.094 -0.044 0.000 1.041 47 V CA 1.479 63.607 62.300 -0.286 0.000 1.025 47 V CB -0.734 30.725 31.823 -0.607 0.000 0.656 47 V HN 0.591 nan 8.190 nan 0.000 0.451 48 C N 0.274 119.656 119.300 0.136 0.000 2.398 48 C HA -0.269 4.190 4.460 -0.001 0.000 0.276 48 C C 2.689 177.789 174.990 0.183 0.000 1.222 48 C CA 1.744 60.907 59.018 0.242 0.000 1.746 48 C CB -1.382 26.484 27.740 0.210 0.000 2.039 48 C HN 0.675 nan 8.230 nan 0.000 0.470 49 H N -1.842 117.213 119.070 -0.025 0.000 2.357 49 H HA -0.133 4.423 4.556 -0.001 0.000 0.301 49 H C 2.175 177.469 175.328 -0.056 0.000 1.082 49 H CA 1.855 57.873 56.048 -0.048 0.000 1.342 49 H CB -0.481 29.248 29.762 -0.056 0.000 1.389 49 H HN 0.640 nan 8.280 nan 0.000 0.511 50 F N 1.260 121.128 119.950 -0.138 0.000 2.095 50 F HA -0.260 4.266 4.527 -0.001 0.000 0.298 50 F C 1.848 177.447 175.800 -0.335 0.000 1.104 50 F CA 1.363 59.173 58.000 -0.316 0.000 1.232 50 F CB -0.512 38.159 39.000 -0.549 0.000 0.987 50 F HN -0.063 nan 8.300 nan 0.000 0.475 51 F N 0.298 120.197 119.950 -0.085 0.000 2.259 51 F HA -0.008 4.519 4.527 -0.001 0.000 0.298 51 F C 2.519 178.189 175.800 -0.215 0.000 1.088 51 F CA 1.242 59.102 58.000 -0.232 0.000 1.358 51 F CB -1.022 37.999 39.000 0.034 0.000 1.040 51 F HN -0.098 nan 8.300 nan 0.000 0.505 52 R N 0.915 121.425 120.500 0.017 0.000 2.096 52 R HA -0.112 4.227 4.340 -0.001 0.000 0.235 52 R C 1.996 178.240 176.300 -0.093 0.000 1.127 52 R CA 1.435 57.509 56.100 -0.043 0.000 0.968 52 R CB -0.521 29.701 30.300 -0.131 0.000 0.861 52 R HN 0.053 nan 8.270 nan 0.000 0.440 53 E N 0.402 120.505 120.200 -0.162 0.000 2.072 53 E HA -0.142 4.207 4.350 -0.001 0.000 0.191 53 E C 2.027 178.484 176.600 -0.239 0.000 0.985 53 E CA 1.169 57.459 56.400 -0.182 0.000 0.801 53 E CB -0.234 29.348 29.700 -0.197 0.000 0.750 53 E HN 0.390 nan 8.360 nan 0.000 0.452 54 L N 0.392 121.363 121.223 -0.419 0.000 2.083 54 L HA -0.149 4.191 4.340 -0.001 0.000 0.209 54 L C 2.521 179.254 176.870 -0.229 0.000 1.083 54 L CA 1.006 55.523 54.840 -0.539 0.000 0.752 54 L CB -0.541 40.787 42.059 -1.219 0.000 0.899 54 L HN 0.056 nan 8.230 nan 0.000 0.433 55 A N 0.085 122.873 122.820 -0.054 0.000 1.883 55 A HA -0.287 4.032 4.320 -0.001 0.000 0.217 55 A C 2.288 179.939 177.584 0.112 0.000 1.186 55 A CA 2.052 54.190 52.037 0.168 0.000 0.624 55 A CB -0.584 18.533 19.000 0.194 0.000 0.822 55 A HN 0.511 nan 8.150 nan 0.000 0.444 56 E N -0.065 120.159 120.200 0.039 0.000 2.051 56 E HA -0.252 4.097 4.350 -0.001 0.000 0.192 56 E C 1.888 178.511 176.600 0.038 0.000 0.991 56 E CA 1.475 57.895 56.400 0.033 0.000 0.799 56 E CB -0.228 29.469 29.700 -0.005 0.000 0.748 56 E HN 0.741 nan 8.360 nan 0.000 0.449 57 E N 0.150 120.352 120.200 0.003 0.000 2.085 57 E HA -0.202 4.147 4.350 -0.001 0.000 0.194 57 E C 2.186 178.861 176.600 0.126 0.000 0.994 57 E CA 1.119 57.531 56.400 0.020 0.000 0.801 57 E CB 0.062 29.739 29.700 -0.037 0.000 0.743 57 E HN 0.113 nan 8.360 nan 0.000 0.453 58 K N 0.617 121.130 120.400 0.188 0.000 2.057 58 K HA -0.139 4.180 4.320 -0.001 0.000 0.206 58 K C 2.084 178.887 176.600 0.339 0.000 1.050 58 K CA 0.925 57.417 56.287 0.341 0.000 0.935 58 K CB -0.377 32.303 32.500 0.300 0.000 0.715 58 K HN 0.112 nan 8.250 nan 0.000 0.439 59 R N 1.703 122.333 120.500 0.217 0.000 2.081 59 R HA -0.135 4.204 4.340 -0.001 0.000 0.235 59 R C 1.791 178.181 176.300 0.149 0.000 1.131 59 R CA 1.641 57.847 56.100 0.176 0.000 0.960 59 R CB -0.033 30.340 30.300 0.121 0.000 0.856 59 R HN 0.238 nan 8.270 nan 0.000 0.436 60 E N -0.541 119.726 120.200 0.111 0.000 2.077 60 E HA -0.124 4.226 4.350 -0.001 0.000 0.193 60 E C 1.945 178.586 176.600 0.067 0.000 0.989 60 E CA 1.110 57.549 56.400 0.064 0.000 0.800 60 E CB -0.258 29.451 29.700 0.015 0.000 0.746 60 E HN 0.617 nan 8.360 nan 0.000 0.452 61 G N 1.353 110.215 108.800 0.103 0.000 2.476 61 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.218 61 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.218 61 G C 1.700 176.665 174.900 0.108 0.000 1.164 61 G CA 1.083 46.230 45.100 0.078 0.000 0.768 61 G HN 0.370 nan 8.290 nan 0.000 0.560 62 A N 0.825 123.746 122.820 0.167 0.000 1.908 62 A HA -0.055 4.264 4.320 -0.001 0.000 0.218 62 A C 2.186 179.863 177.584 0.156 0.000 1.181 62 A CA 2.030 54.170 52.037 0.171 0.000 0.627 62 A CB -0.451 18.700 19.000 0.251 0.000 0.818 62 A HN 0.483 nan 8.150 nan 0.000 0.445 63 E N -0.946 119.340 120.200 0.143 0.000 2.077 63 E HA -0.204 4.146 4.350 -0.001 0.000 0.193 63 E C 2.294 178.968 176.600 0.123 0.000 0.989 63 E CA 1.169 57.641 56.400 0.120 0.000 0.800 63 E CB -0.161 29.590 29.700 0.086 0.000 0.746 63 E HN 0.595 nan 8.360 nan 0.000 0.452 64 R N 0.725 121.315 120.500 0.150 0.000 2.096 64 R HA -0.121 4.219 4.340 -0.001 0.000 0.235 64 R C 2.258 178.766 176.300 0.347 0.000 1.127 64 R CA 0.928 57.163 56.100 0.225 0.000 0.968 64 R CB -0.094 30.322 30.300 0.193 0.000 0.861 64 R HN 0.147 nan 8.270 nan 0.000 0.440 65 L N 0.236 121.644 121.223 0.308 0.000 2.093 65 L HA -0.167 4.172 4.340 -0.001 0.000 0.208 65 L C 2.296 179.178 176.870 0.019 0.000 1.085 65 L CA 1.020 55.946 54.840 0.143 0.000 0.755 65 L CB -0.279 41.789 42.059 0.015 0.000 0.904 65 L HN 0.251 nan 8.230 nan 0.000 0.435 66 L N -0.243 121.016 121.223 0.059 0.000 2.056 66 L HA -0.228 4.112 4.340 -0.001 0.000 0.207 66 L C 2.703 179.578 176.870 0.008 0.000 1.078 66 L CA 1.277 56.139 54.840 0.037 0.000 0.749 66 L CB -0.460 41.672 42.059 0.121 0.000 0.901 66 L HN 0.242 nan 8.230 nan 0.000 0.433 67 K N 0.011 120.430 120.400 0.030 0.000 2.063 67 K HA -0.261 4.059 4.320 -0.001 0.000 0.208 67 K C 2.279 178.841 176.600 -0.063 0.000 1.048 67 K CA 1.589 57.879 56.287 0.004 0.000 0.928 67 K CB -0.101 32.422 32.500 0.038 0.000 0.713 67 K HN 0.147 nan 8.250 nan 0.000 0.442 68 M N 1.150 120.679 119.600 -0.119 0.000 2.132 68 M HA -0.192 4.288 4.480 -0.001 0.000 0.263 68 M C 2.126 178.243 176.300 -0.306 0.000 1.065 68 M CA 1.805 56.920 55.300 -0.308 0.000 1.122 68 M CB -0.481 31.621 32.600 -0.830 0.000 1.365 68 M HN 0.225 nan 8.290 nan 0.000 0.411 69 Q N 0.934 120.604 119.800 -0.216 0.000 2.045 69 Q HA -0.202 4.137 4.340 -0.001 0.000 0.206 69 Q C 1.532 177.412 176.000 -0.200 0.000 0.991 69 Q CA 2.838 58.539 55.803 -0.169 0.000 0.851 69 Q CB -0.473 28.218 28.738 -0.079 0.000 0.911 69 Q HN 0.723 nan 8.270 nan 0.000 0.418 70 N N -1.030 117.588 118.700 -0.137 0.000 2.166 70 N HA -0.175 4.565 4.740 -0.001 0.000 0.186 70 N C 1.826 177.240 175.510 -0.160 0.000 1.019 70 N CA 1.035 54.015 53.050 -0.117 0.000 0.856 70 N CB -0.063 38.388 38.487 -0.061 0.000 0.993 70 N HN 0.368 nan 8.380 nan 0.000 0.426 71 Q N 0.203 119.893 119.800 -0.183 0.000 2.170 71 Q HA -0.032 4.307 4.340 -0.001 0.000 0.203 71 Q C 1.419 177.243 176.000 -0.294 0.000 0.976 71 Q CA 0.929 56.614 55.803 -0.197 0.000 0.858 71 Q CB 0.205 28.839 28.738 -0.174 0.000 0.907 71 Q HN 0.238 nan 8.270 nan 0.000 0.433 72 R N -1.022 119.213 120.500 -0.442 0.000 2.297 72 R HA 0.077 4.417 4.340 -0.001 0.000 0.197 72 R C 1.106 177.121 176.300 -0.475 0.000 0.943 72 R CA 0.834 56.547 56.100 -0.645 0.000 1.038 72 R CB 0.379 29.857 30.300 -1.371 0.000 0.957 72 R HN 0.416 nan 8.270 nan 0.000 0.484 73 G N 0.288 108.909 108.800 -0.298 0.000 2.132 73 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.234 73 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.234 73 G C 0.481 175.340 174.900 -0.068 0.000 0.989 73 G CA 0.091 45.103 45.100 -0.147 0.000 0.676 73 G HN 0.593 nan 8.290 nan 0.000 0.522 74 G N -0.963 107.789 108.800 -0.080 0.000 2.580 74 G HA2 0.590 4.550 3.960 -0.001 0.000 0.278 74 G HA3 0.590 4.550 3.960 -0.001 0.000 0.278 74 G C -0.162 174.746 174.900 0.013 0.000 1.212 74 G CA -0.667 44.494 45.100 0.102 0.000 0.939 74 G HN 0.283 nan 8.290 nan 0.000 0.513 75 R N -0.042 120.466 120.500 0.013 0.000 2.360 75 R HA 0.491 4.831 4.340 -0.001 0.000 0.318 75 R C 0.128 176.384 176.300 -0.073 0.000 0.950 75 R CA -0.783 55.302 56.100 -0.024 0.000 0.837 75 R CB 1.166 31.457 30.300 -0.015 0.000 1.165 75 R HN 0.650 nan 8.270 nan 0.000 0.458 76 A N 4.900 127.654 122.820 -0.110 0.000 2.520 76 A HA 0.314 4.634 4.320 -0.001 0.000 0.245 76 A C -0.124 177.254 177.584 -0.342 0.000 1.072 76 A CA 0.238 52.110 52.037 -0.275 0.000 0.761 76 A CB 0.144 18.982 19.000 -0.269 0.000 1.004 76 A HN 0.629 nan 8.150 nan 0.000 0.499 77 L N 2.342 123.286 121.223 -0.466 0.000 2.410 77 L HA 0.571 4.910 4.340 -0.001 0.000 0.270 77 L C -1.178 175.408 176.870 -0.473 0.000 0.983 77 L CA -0.392 54.254 54.840 -0.324 0.000 0.822 77 L CB 1.893 43.869 42.059 -0.139 0.000 1.285 77 L HN 0.682 nan 8.230 nan 0.000 0.409 78 F N 1.198 121.157 119.950 0.016 0.000 2.458 78 F HA 0.548 5.075 4.527 -0.001 0.000 0.330 78 F C 0.398 176.209 175.800 0.018 0.000 1.082 78 F CA -0.516 57.496 58.000 0.019 0.000 0.995 78 F CB 1.659 40.668 39.000 0.015 0.000 1.170 78 F HN 0.351 nan 8.300 nan 0.000 0.478 79 Q N 0.640 120.568 119.800 0.213 0.000 2.445 79 Q HA 0.280 4.619 4.340 -0.001 0.000 0.281 79 Q C -1.182 174.891 176.000 0.122 0.000 1.101 79 Q CA -0.972 54.909 55.803 0.129 0.000 0.833 79 Q CB 1.863 30.653 28.738 0.086 0.000 1.416 79 Q HN 0.522 nan 8.270 nan 0.000 0.451 80 D N 1.183 121.633 120.400 0.084 0.000 2.478 80 D HA 0.061 4.700 4.640 -0.001 0.000 0.234 80 D C -0.170 176.181 176.300 0.084 0.000 1.154 80 D CA 0.569 54.611 54.000 0.070 0.000 0.874 80 D CB 0.523 41.359 40.800 0.060 0.000 1.198 80 D HN 0.217 nan 8.370 nan 0.000 0.455 81 L N 2.117 123.385 121.223 0.076 0.000 2.257 81 L HA 0.180 4.519 4.340 -0.001 0.000 0.290 81 L C 0.762 177.735 176.870 0.173 0.000 1.044 81 L CA -0.584 54.323 54.840 0.112 0.000 0.810 81 L CB 0.847 42.941 42.059 0.058 0.000 1.193 81 L HN 0.297 nan 8.230 nan 0.000 0.425 82 Q N 4.502 124.397 119.800 0.159 0.000 2.330 82 Q HA 0.073 4.413 4.340 -0.001 0.000 0.279 82 Q C -0.068 176.043 176.000 0.184 0.000 1.024 82 Q CA -0.211 55.675 55.803 0.139 0.000 0.900 82 Q CB 0.830 29.619 28.738 0.086 0.000 1.221 82 Q HN 0.534 nan 8.270 nan 0.000 0.396 83 K N 3.742 124.217 120.400 0.125 0.000 2.380 83 K HA 0.288 4.607 4.320 -0.001 0.000 0.267 83 K C -2.376 174.175 176.600 -0.081 0.000 0.990 83 K CA -1.306 54.976 56.287 -0.008 0.000 0.946 83 K CB -0.062 32.425 32.500 -0.023 0.000 0.937 83 K HN 0.326 nan 8.250 nan 0.000 0.491 84 P HA -0.082 nan 4.420 nan 0.000 0.268 84 P C 0.360 177.636 177.300 -0.039 0.000 1.208 84 P CA -0.135 62.943 63.100 -0.037 0.000 0.777 84 P CB 0.793 32.542 31.700 0.082 0.000 0.875 85 S N 0.139 115.847 115.700 0.014 0.000 2.442 85 S HA -0.099 4.371 4.470 -0.001 0.000 0.236 85 S C 0.618 175.038 174.600 -0.300 0.000 1.007 85 S CA 0.852 58.998 58.200 -0.090 0.000 0.965 85 S CB -0.345 62.846 63.200 -0.015 0.000 0.773 85 S HN 0.422 nan 8.310 nan 0.000 0.504 86 Q N -0.007 119.417 119.800 -0.628 0.000 2.423 86 Q HA 0.414 4.754 4.340 -0.001 0.000 0.278 86 Q C -0.655 174.800 176.000 -0.909 0.000 1.097 86 Q CA -0.581 54.633 55.803 -0.983 0.000 0.809 86 Q CB 1.952 29.656 28.738 -1.722 0.000 1.391 86 Q HN 0.129 nan 8.270 nan 0.000 0.428 87 D N 0.438 120.443 120.400 -0.659 0.000 2.277 87 D HA 0.061 4.700 4.640 -0.001 0.000 0.209 87 D C -0.400 175.602 176.300 -0.497 0.000 0.970 87 D CA 0.896 54.639 54.000 -0.427 0.000 0.874 87 D CB 0.983 41.639 40.800 -0.239 0.000 0.982 87 D HN 0.404 nan 8.370 nan 0.000 0.504 88 E N -0.765 119.015 120.200 -0.699 0.000 2.248 88 E HA 0.235 4.584 4.350 -0.001 0.000 0.267 88 E C -0.431 175.528 176.600 -1.068 0.000 0.877 88 E CA -0.562 55.418 56.400 -0.700 0.000 0.759 88 E CB 1.828 31.353 29.700 -0.291 0.000 1.182 88 E HN 0.043 nan 8.360 nan 0.000 0.418 89 W N 1.759 122.208 121.300 -1.418 0.000 3.005 89 W HA 0.285 4.945 4.660 -0.001 0.000 0.374 89 W C 1.123 177.375 176.519 -0.446 0.000 1.076 89 W CA 0.343 57.189 57.345 -0.832 0.000 1.794 89 W CB 0.819 29.847 29.460 -0.719 0.000 1.113 89 W HN 0.981 nan 8.180 nan 0.000 0.584 90 G N 1.118 109.797 108.800 -0.203 0.000 2.550 90 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.277 90 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.277 90 G C 0.425 175.495 174.900 0.284 0.000 1.190 90 G CA 0.509 45.665 45.100 0.093 0.000 0.971 90 G HN 0.262 nan 8.290 nan 0.000 0.559 91 T N -2.901 111.819 114.554 0.276 0.000 2.824 91 T HA 0.582 4.931 4.350 -0.001 0.000 0.277 91 T C 1.601 176.598 174.700 0.495 0.000 0.975 91 T CA 0.947 63.254 62.100 0.344 0.000 0.966 91 T CB 1.113 70.105 68.868 0.206 0.000 1.054 91 T HN 0.973 nan 8.240 nan 0.000 0.533 92 T N 0.872 115.702 114.554 0.459 0.000 2.699 92 T HA -0.120 4.230 4.350 -0.001 0.000 0.268 92 T C 1.821 176.619 174.700 0.162 0.000 1.036 92 T CA 1.423 63.692 62.100 0.281 0.000 1.147 92 T CB -0.504 68.395 68.868 0.053 0.000 0.862 92 T HN 0.471 nan 8.240 nan 0.000 0.446 93 L N 1.849 123.128 121.223 0.093 0.000 2.012 93 L HA -0.129 4.210 4.340 -0.001 0.000 0.210 93 L C 1.905 178.846 176.870 0.118 0.000 1.073 93 L CA 1.935 56.801 54.840 0.044 0.000 0.748 93 L CB -0.881 41.188 42.059 0.016 0.000 0.891 93 L HN 0.116 nan 8.230 nan 0.000 0.431 94 D N -0.157 120.344 120.400 0.168 0.000 2.123 94 D HA -0.183 4.457 4.640 -0.001 0.000 0.196 94 D C 2.155 178.597 176.300 0.238 0.000 0.992 94 D CA 1.650 55.757 54.000 0.178 0.000 0.833 94 D CB -0.241 40.663 40.800 0.175 0.000 0.954 94 D HN 0.522 nan 8.370 nan 0.000 0.455 95 A N 0.710 123.732 122.820 0.337 0.000 1.877 95 A HA -0.165 4.155 4.320 -0.001 0.000 0.216 95 A C 2.177 179.969 177.584 0.347 0.000 1.186 95 A CA 1.669 53.922 52.037 0.361 0.000 0.620 95 A CB -0.533 18.840 19.000 0.621 0.000 0.822 95 A HN 0.130 nan 8.150 nan 0.000 0.443 96 M N -0.071 119.733 119.600 0.339 0.000 2.159 96 M HA -0.109 4.371 4.480 -0.001 0.000 0.263 96 M C 1.862 178.290 176.300 0.212 0.000 1.063 96 M CA 1.719 57.194 55.300 0.292 0.000 1.110 96 M CB -0.399 32.270 32.600 0.115 0.000 1.374 96 M HN 0.377 nan 8.290 nan 0.000 0.411 97 K N -0.807 119.687 120.400 0.156 0.000 2.057 97 K HA -0.093 4.227 4.320 -0.001 0.000 0.207 97 K C 1.962 178.641 176.600 0.131 0.000 1.049 97 K CA 1.415 57.774 56.287 0.121 0.000 0.931 97 K CB -0.379 32.178 32.500 0.094 0.000 0.714 97 K HN 0.435 nan 8.250 nan 0.000 0.440 98 A N 1.403 124.315 122.820 0.153 0.000 1.902 98 A HA -0.141 4.179 4.320 -0.001 0.000 0.217 98 A C 2.335 179.977 177.584 0.097 0.000 1.181 98 A CA 1.911 54.028 52.037 0.133 0.000 0.623 98 A CB -0.638 18.482 19.000 0.199 0.000 0.818 98 A HN 0.358 nan 8.150 nan 0.000 0.443 99 A N -0.393 122.526 122.820 0.165 0.000 1.902 99 A HA -0.081 4.239 4.320 -0.001 0.000 0.217 99 A C 2.185 179.903 177.584 0.224 0.000 1.181 99 A CA 1.497 53.697 52.037 0.271 0.000 0.623 99 A CB -0.541 18.819 19.000 0.601 0.000 0.818 99 A HN 0.570 nan 8.150 nan 0.000 0.443 100 I N -0.501 120.182 120.570 0.188 0.000 2.315 100 I HA -0.175 3.995 4.170 -0.001 0.000 0.248 100 I C 2.206 178.378 176.117 0.092 0.000 1.117 100 I CA 0.980 62.361 61.300 0.134 0.000 1.404 100 I CB 0.041 38.107 38.000 0.110 0.000 1.071 100 I HN 0.164 nan 8.210 nan 0.000 0.419 101 V N 0.831 120.794 119.914 0.081 0.000 2.287 101 V HA -0.308 3.812 4.120 -0.001 0.000 0.248 101 V C 2.392 178.509 176.094 0.038 0.000 1.053 101 V CA 1.945 64.278 62.300 0.055 0.000 1.027 101 V CB -0.742 31.113 31.823 0.054 0.000 0.646 101 V HN 0.457 nan 8.190 nan 0.000 0.447 102 L N 0.301 121.541 121.223 0.028 0.000 1.989 102 L HA -0.162 4.177 4.340 -0.001 0.000 0.211 102 L C 2.512 179.383 176.870 0.002 0.000 1.071 102 L CA 2.011 56.840 54.840 -0.019 0.000 0.749 102 L CB -0.960 41.036 42.059 -0.105 0.000 0.890 102 L HN 0.299 nan 8.230 nan 0.000 0.431 103 E N -0.024 120.211 120.200 0.059 0.000 2.110 103 E HA -0.200 4.149 4.350 -0.001 0.000 0.193 103 E C 2.167 178.795 176.600 0.046 0.000 0.988 103 E CA 1.057 57.495 56.400 0.063 0.000 0.804 103 E CB -0.219 29.545 29.700 0.106 0.000 0.745 103 E HN 0.579 nan 8.360 nan 0.000 0.458 104 K N 0.525 120.954 120.400 0.047 0.000 2.148 104 K HA -0.001 4.318 4.320 -0.001 0.000 0.204 104 K C 2.287 178.907 176.600 0.032 0.000 1.050 104 K CA 0.846 57.158 56.287 0.041 0.000 0.942 104 K CB -0.008 32.515 32.500 0.039 0.000 0.724 104 K HN -0.040 nan 8.250 nan 0.000 0.446 105 S N 1.707 117.420 115.700 0.022 0.000 2.368 105 S HA -0.055 4.414 4.470 -0.001 0.000 0.224 105 S C 1.998 176.607 174.600 0.015 0.000 1.029 105 S CA 0.875 59.084 58.200 0.016 0.000 0.988 105 S CB -0.175 63.028 63.200 0.004 0.000 0.838 105 S HN 0.197 nan 8.310 nan 0.000 0.462 106 L N 1.868 123.086 121.223 -0.007 0.000 2.046 106 L HA -0.145 4.195 4.340 -0.001 0.000 0.208 106 L C 2.550 179.465 176.870 0.074 0.000 1.077 106 L CA 1.170 56.002 54.840 -0.014 0.000 0.747 106 L CB -0.662 41.308 42.059 -0.149 0.000 0.896 106 L HN 0.457 nan 8.230 nan 0.000 0.432 107 N N -0.231 118.512 118.700 0.072 0.000 2.104 107 N HA -0.281 4.458 4.740 -0.001 0.000 0.190 107 N C 1.971 177.527 175.510 0.077 0.000 1.024 107 N CA 1.302 54.407 53.050 0.092 0.000 0.853 107 N CB 0.143 38.673 38.487 0.071 0.000 1.008 107 N HN 0.226 nan 8.380 nan 0.000 0.424 108 Q N 0.894 120.729 119.800 0.057 0.000 2.119 108 Q HA 0.024 4.363 4.340 -0.001 0.000 0.201 108 Q C 1.793 177.828 176.000 0.058 0.000 0.972 108 Q CA 1.680 57.513 55.803 0.049 0.000 0.847 108 Q CB -0.421 28.339 28.738 0.037 0.000 0.903 108 Q HN 0.430 nan 8.270 nan 0.000 0.433 109 A N 0.085 122.945 122.820 0.067 0.000 1.902 109 A HA -0.129 4.190 4.320 -0.001 0.000 0.217 109 A C 2.099 179.737 177.584 0.091 0.000 1.181 109 A CA 1.377 53.460 52.037 0.075 0.000 0.623 109 A CB -0.774 18.277 19.000 0.085 0.000 0.818 109 A HN 0.446 nan 8.150 nan 0.000 0.443 110 L N -0.634 120.660 121.223 0.119 0.000 2.012 110 L HA -0.216 4.123 4.340 -0.001 0.000 0.210 110 L C 2.602 179.540 176.870 0.114 0.000 1.073 110 L CA 1.300 56.212 54.840 0.119 0.000 0.748 110 L CB -0.596 41.559 42.059 0.159 0.000 0.891 110 L HN 0.382 nan 8.230 nan 0.000 0.431 111 L N -0.638 120.640 121.223 0.092 0.000 2.046 111 L HA -0.227 4.113 4.340 -0.001 0.000 0.208 111 L C 2.304 179.233 176.870 0.097 0.000 1.077 111 L CA 1.065 55.952 54.840 0.079 0.000 0.747 111 L CB -0.737 41.346 42.059 0.041 0.000 0.896 111 L HN 0.287 nan 8.230 nan 0.000 0.432 112 D N 0.154 120.598 120.400 0.073 0.000 2.123 112 D HA -0.206 4.433 4.640 -0.001 0.000 0.196 112 D C 2.068 178.406 176.300 0.063 0.000 0.992 112 D CA 1.175 55.211 54.000 0.060 0.000 0.833 112 D CB -0.216 40.610 40.800 0.043 0.000 0.954 112 D HN 0.143 nan 8.370 nan 0.000 0.455 113 L N 0.524 121.787 121.223 0.068 0.000 2.056 113 L HA -0.139 4.200 4.340 -0.001 0.000 0.207 113 L C 2.197 179.105 176.870 0.062 0.000 1.078 113 L CA 1.735 56.603 54.840 0.047 0.000 0.749 113 L CB -0.728 41.352 42.059 0.035 0.000 0.901 113 L HN 0.139 nan 8.230 nan 0.000 0.433 114 H N -0.275 118.810 119.070 0.025 0.000 2.352 114 H HA -0.128 4.428 4.556 -0.001 0.000 0.299 114 H C 1.925 177.267 175.328 0.022 0.000 1.097 114 H CA 1.682 57.748 56.048 0.030 0.000 1.311 114 H CB 0.190 29.972 29.762 0.034 0.000 1.377 114 H HN 0.464 nan 8.280 nan 0.000 0.504 115 A N 1.036 123.963 122.820 0.177 0.000 1.898 115 A HA -0.119 4.201 4.320 -0.001 0.000 0.216 115 A C 2.573 180.178 177.584 0.035 0.000 1.181 115 A CA 1.270 53.376 52.037 0.115 0.000 0.620 115 A CB -0.808 18.244 19.000 0.087 0.000 0.819 115 A HN 0.409 nan 8.150 nan 0.000 0.442 116 L N 0.270 121.502 121.223 0.014 0.000 2.012 116 L HA -0.067 4.273 4.340 -0.001 0.000 0.210 116 L C 2.411 179.254 176.870 -0.045 0.000 1.073 116 L CA 2.478 57.307 54.840 -0.018 0.000 0.748 116 L CB -1.150 40.893 42.059 -0.026 0.000 0.891 116 L HN 0.303 nan 8.230 nan 0.000 0.431 117 G N -1.784 106.973 108.800 -0.071 0.000 2.440 117 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.218 117 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.218 117 G C 1.722 176.563 174.900 -0.097 0.000 1.154 117 G CA 1.041 46.080 45.100 -0.101 0.000 0.767 117 G HN 0.498 nan 8.290 nan 0.000 0.552 118 S N 0.748 116.382 115.700 -0.110 0.000 2.356 118 S HA 0.020 4.490 4.470 -0.001 0.000 0.223 118 S C 2.746 177.335 174.600 -0.020 0.000 1.032 118 S CA 1.672 59.840 58.200 -0.053 0.000 1.005 118 S CB -0.513 62.691 63.200 0.007 0.000 0.867 118 S HN 0.579 nan 8.310 nan 0.000 0.449 119 A N 0.857 123.669 122.820 -0.014 0.000 1.933 119 A HA -0.060 4.259 4.320 -0.001 0.000 0.218 119 A C 2.042 179.615 177.584 -0.018 0.000 1.175 119 A CA 1.304 53.335 52.037 -0.009 0.000 0.628 119 A CB -0.470 18.526 19.000 -0.008 0.000 0.814 119 A HN 0.606 nan 8.150 nan 0.000 0.444 120 Q N -1.259 118.523 119.800 -0.029 0.000 2.365 120 Q HA 0.335 4.675 4.340 -0.001 0.000 0.203 120 Q C 0.646 176.634 176.000 -0.020 0.000 0.929 120 Q CA 0.574 56.358 55.803 -0.032 0.000 0.948 120 Q CB -0.309 28.397 28.738 -0.053 0.000 1.043 120 Q HN 0.887 nan 8.270 nan 0.000 0.505 121 A N 2.350 125.161 122.820 -0.015 0.000 2.466 121 A HA -0.184 4.135 4.320 -0.001 0.000 0.295 121 A C -0.212 177.374 177.584 0.004 0.000 1.465 121 A CA 0.957 52.991 52.037 -0.005 0.000 0.744 121 A CB -1.557 17.444 19.000 0.002 0.000 1.098 121 A HN 0.272 nan 8.150 nan 0.000 0.402 122 D N 0.306 120.705 120.400 -0.002 0.000 2.460 122 D HA 0.376 5.016 4.640 -0.001 0.000 0.268 122 D C -0.933 175.386 176.300 0.032 0.000 1.153 122 D CA -1.528 52.491 54.000 0.031 0.000 0.929 122 D CB 0.819 41.638 40.800 0.032 0.000 1.015 122 D HN 0.280 nan 8.370 nan 0.000 0.502 123 P HA -0.139 nan 4.420 nan 0.000 0.223 123 P C 1.374 178.718 177.300 0.074 0.000 1.151 123 P CA 0.636 63.759 63.100 0.038 0.000 0.787 123 P CB 0.284 32.012 31.700 0.048 0.000 0.788 124 H N 0.588 119.681 119.070 0.039 0.000 2.353 124 H HA -0.096 4.460 4.556 -0.001 0.000 0.300 124 H C 1.918 177.308 175.328 0.102 0.000 1.090 124 H CA 1.185 57.271 56.048 0.063 0.000 1.327 124 H CB -0.457 29.326 29.762 0.035 0.000 1.383 124 H HN -0.038 nan 8.280 nan 0.000 0.508 125 L N 0.829 122.141 121.223 0.149 0.000 2.012 125 L HA -0.174 4.165 4.340 -0.001 0.000 0.210 125 L C 2.818 179.725 176.870 0.063 0.000 1.073 125 L CA 1.827 56.735 54.840 0.113 0.000 0.748 125 L CB -1.135 40.986 42.059 0.103 0.000 0.891 125 L HN 0.320 nan 8.230 nan 0.000 0.431 126 C N 0.003 119.270 119.300 -0.055 0.000 2.398 126 C HA -0.206 4.254 4.460 -0.001 0.000 0.276 126 C C 2.526 177.544 174.990 0.046 0.000 1.222 126 C CA 1.223 60.138 59.018 -0.171 0.000 1.746 126 C CB -1.280 26.261 27.740 -0.330 0.000 2.039 126 C HN 0.778 nan 8.230 nan 0.000 0.470 127 D N -0.408 120.007 120.400 0.025 0.000 2.117 127 D HA -0.191 4.448 4.640 -0.001 0.000 0.197 127 D C 1.900 178.209 176.300 0.015 0.000 0.987 127 D CA 1.159 55.168 54.000 0.015 0.000 0.829 127 D CB -0.354 40.430 40.800 -0.027 0.000 0.961 127 D HN 0.469 nan 8.370 nan 0.000 0.460 128 F N 0.798 120.667 119.950 -0.135 0.000 2.091 128 F HA -0.159 4.367 4.527 -0.001 0.000 0.299 128 F C 1.851 177.749 175.800 0.163 0.000 1.103 128 F CA 1.496 59.491 58.000 -0.008 0.000 1.228 128 F CB -0.274 38.681 39.000 -0.075 0.000 0.984 128 F HN 0.028 nan 8.300 nan 0.000 0.477 129 L N -0.172 121.159 121.223 0.180 0.000 2.056 129 L HA -0.163 4.176 4.340 -0.001 0.000 0.207 129 L C 2.394 179.338 176.870 0.124 0.000 1.078 129 L CA 1.579 56.509 54.840 0.150 0.000 0.749 129 L CB -0.744 41.444 42.059 0.215 0.000 0.901 129 L HN 0.175 nan 8.230 nan 0.000 0.433 130 E N -0.356 119.902 120.200 0.097 0.000 2.047 130 E HA -0.155 4.194 4.350 -0.001 0.000 0.191 130 E C 2.340 178.894 176.600 -0.076 0.000 0.987 130 E CA 1.397 57.819 56.400 0.036 0.000 0.799 130 E CB 0.010 29.743 29.700 0.054 0.000 0.752 130 E HN 0.294 nan 8.360 nan 0.000 0.449 131 S N -0.188 115.394 115.700 -0.197 0.000 2.383 131 S HA -0.104 4.366 4.470 -0.001 0.000 0.227 131 S C 1.460 175.696 174.600 -0.606 0.000 1.026 131 S CA 0.913 58.846 58.200 -0.445 0.000 0.981 131 S CB -0.098 62.714 63.200 -0.646 0.000 0.818 131 S HN 0.355 nan 8.310 nan 0.000 0.472 132 H N -2.083 116.858 119.070 -0.214 0.000 2.827 132 H HA 0.350 4.905 4.556 -0.001 0.000 0.269 132 H C 0.503 175.486 175.328 -0.576 0.000 1.031 132 H CA 0.200 56.002 56.048 -0.411 0.000 1.202 132 H CB 0.389 29.774 29.762 -0.628 0.000 1.511 132 H HN 0.400 nan 8.280 nan 0.000 0.517 133 F N -0.790 119.100 119.950 -0.100 0.000 2.411 133 F HA 0.127 4.654 4.527 -0.000 0.000 0.286 133 F C 2.066 177.876 175.800 0.017 0.000 0.858 133 F CA -0.055 57.933 58.000 -0.020 0.000 1.080 133 F CB 0.157 39.145 39.000 -0.020 0.000 0.961 133 F HN -0.140 nan 8.300 nan 0.000 0.742 134 L N 0.294 121.627 121.223 0.182 0.000 2.017 134 L HA -0.195 4.145 4.340 -0.001 0.000 0.208 134 L C 1.889 178.787 176.870 0.046 0.000 1.073 134 L CA 1.978 56.878 54.840 0.101 0.000 0.745 134 L CB -0.498 41.587 42.059 0.043 0.000 0.894 134 L HN 0.153 nan 8.230 nan 0.000 0.432 135 D N -0.082 120.323 120.400 0.007 0.000 2.149 135 D HA -0.160 4.479 4.640 -0.001 0.000 0.201 135 D C 2.082 178.376 176.300 -0.010 0.000 0.972 135 D CA 0.954 54.946 54.000 -0.013 0.000 0.835 135 D CB 0.190 40.968 40.800 -0.037 0.000 0.966 135 D HN 0.253 nan 8.370 nan 0.000 0.476 136 E N -0.018 120.172 120.200 -0.016 0.000 2.077 136 E HA -0.173 4.176 4.350 -0.001 0.000 0.193 136 E C 1.975 178.588 176.600 0.022 0.000 0.989 136 E CA 0.822 57.211 56.400 -0.018 0.000 0.800 136 E CB 0.042 29.707 29.700 -0.059 0.000 0.746 136 E HN 0.289 nan 8.360 nan 0.000 0.452 137 E N 0.460 120.700 120.200 0.068 0.000 2.051 137 E HA -0.146 4.204 4.350 -0.001 0.000 0.192 137 E C 2.318 178.947 176.600 0.048 0.000 0.991 137 E CA 0.607 57.056 56.400 0.082 0.000 0.799 137 E CB -0.392 29.381 29.700 0.121 0.000 0.748 137 E HN 0.095 nan 8.360 nan 0.000 0.449 138 V N 1.705 121.640 119.914 0.034 0.000 2.287 138 V HA -0.286 3.833 4.120 -0.001 0.000 0.248 138 V C 2.308 178.405 176.094 0.005 0.000 1.053 138 V CA 1.944 64.254 62.300 0.017 0.000 1.027 138 V CB -0.341 31.485 31.823 0.006 0.000 0.646 138 V HN 0.257 nan 8.190 nan 0.000 0.447 139 K N -0.645 119.753 120.400 -0.002 0.000 2.057 139 K HA -0.201 4.119 4.320 -0.001 0.000 0.207 139 K C 2.079 178.671 176.600 -0.014 0.000 1.049 139 K CA 1.485 57.764 56.287 -0.013 0.000 0.931 139 K CB -0.408 32.080 32.500 -0.020 0.000 0.714 139 K HN 0.267 nan 8.250 nan 0.000 0.440 140 L N 1.591 122.812 121.223 -0.002 0.000 2.046 140 L HA -0.119 4.220 4.340 -0.001 0.000 0.208 140 L C 1.933 178.813 176.870 0.018 0.000 1.077 140 L CA 1.517 56.359 54.840 0.003 0.000 0.747 140 L CB -0.260 41.804 42.059 0.009 0.000 0.896 140 L HN 0.130 nan 8.230 nan 0.000 0.432 141 I N -0.605 119.981 120.570 0.026 0.000 2.315 141 I HA -0.275 3.894 4.170 -0.001 0.000 0.248 141 I C 2.442 178.562 176.117 0.005 0.000 1.117 141 I CA 1.219 62.538 61.300 0.032 0.000 1.404 141 I CB -0.325 37.697 38.000 0.037 0.000 1.071 141 I HN 0.248 nan 8.210 nan 0.000 0.419 142 K N 1.819 122.212 120.400 -0.011 0.000 2.026 142 K HA -0.230 4.089 4.320 -0.001 0.000 0.208 142 K C 2.058 178.614 176.600 -0.073 0.000 1.048 142 K CA 1.722 57.991 56.287 -0.030 0.000 0.929 142 K CB -0.280 32.204 32.500 -0.027 0.000 0.713 142 K HN 0.093 nan 8.250 nan 0.000 0.439 143 K N -0.098 120.243 120.400 -0.099 0.000 2.032 143 K HA -0.149 4.171 4.320 -0.001 0.000 0.209 143 K C 2.071 178.448 176.600 -0.372 0.000 1.048 143 K CA 1.971 58.118 56.287 -0.233 0.000 0.927 143 K CB -0.137 32.265 32.500 -0.162 0.000 0.712 143 K HN 0.198 nan 8.250 nan 0.000 0.441 144 M N -0.284 119.238 119.600 -0.130 0.000 2.132 144 M HA -0.071 4.408 4.480 -0.001 0.000 0.263 144 M C 2.303 178.590 176.300 -0.021 0.000 1.065 144 M CA 1.683 56.969 55.300 -0.022 0.000 1.122 144 M CB -0.413 32.263 32.600 0.126 0.000 1.365 144 M HN 0.384 nan 8.290 nan 0.000 0.411 145 G N 0.372 109.158 108.800 -0.023 0.000 2.418 145 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.217 145 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.217 145 G C 1.038 175.927 174.900 -0.018 0.000 1.158 145 G CA 1.080 46.175 45.100 -0.009 0.000 0.771 145 G HN 0.341 nan 8.290 nan 0.000 0.545 146 D N 0.159 120.525 120.400 -0.057 0.000 2.117 146 D HA -0.081 4.559 4.640 -0.001 0.000 0.197 146 D C 2.235 178.581 176.300 0.077 0.000 0.987 146 D CA 0.894 54.882 54.000 -0.021 0.000 0.829 146 D CB -0.360 40.402 40.800 -0.064 0.000 0.961 146 D HN 0.274 nan 8.370 nan 0.000 0.460 147 H N 0.183 119.262 119.070 0.013 0.000 2.321 147 H HA -0.067 4.489 4.556 -0.001 0.000 0.300 147 H C 2.169 177.387 175.328 -0.184 0.000 1.087 147 H CA 0.486 56.535 56.048 0.002 0.000 1.319 147 H CB -0.785 28.965 29.762 -0.020 0.000 1.379 147 H HN 0.090 nan 8.280 nan 0.000 0.501 148 L N 0.532 121.757 121.223 0.004 0.000 2.042 148 L HA -0.169 4.170 4.340 -0.001 0.000 0.210 148 L C 2.233 179.055 176.870 -0.079 0.000 1.076 148 L CA 1.878 56.677 54.840 -0.068 0.000 0.749 148 L CB -0.922 41.131 42.059 -0.010 0.000 0.893 148 L HN 0.190 nan 8.230 nan 0.000 0.432 149 T N -0.292 114.243 114.554 -0.031 0.000 2.746 149 T HA -0.146 4.203 4.350 -0.001 0.000 0.267 149 T C 1.778 176.457 174.700 -0.035 0.000 1.039 149 T CA 1.569 63.655 62.100 -0.023 0.000 1.142 149 T CB -0.297 68.572 68.868 0.001 0.000 0.866 149 T HN 0.419 nan 8.240 nan 0.000 0.444 150 N N 0.864 119.552 118.700 -0.020 0.000 2.142 150 N HA 0.020 4.759 4.740 -0.001 0.000 0.186 150 N C 1.972 177.392 175.510 -0.150 0.000 1.023 150 N CA 0.981 54.028 53.050 -0.004 0.000 0.852 150 N CB -0.242 38.353 38.487 0.180 0.000 0.998 150 N HN 0.373 nan 8.380 nan 0.000 0.424 151 I N 1.878 122.196 120.570 -0.421 0.000 2.163 151 I HA -0.305 3.864 4.170 -0.001 0.000 0.243 151 I C 2.408 178.404 176.117 -0.202 0.000 1.085 151 I CA 1.280 62.289 61.300 -0.485 0.000 1.347 151 I CB -0.296 37.333 38.000 -0.619 0.000 1.044 151 I HN 0.141 nan 8.210 nan 0.000 0.408 152 Q N 0.126 119.843 119.800 -0.138 0.000 2.096 152 Q HA -0.249 4.090 4.340 -0.001 0.000 0.204 152 Q C 2.362 178.337 176.000 -0.042 0.000 0.982 152 Q CA 1.385 57.148 55.803 -0.068 0.000 0.850 152 Q CB -0.326 28.385 28.738 -0.045 0.000 0.901 152 Q HN 0.412 nan 8.270 nan 0.000 0.422 153 R N 0.856 121.333 120.500 -0.037 0.000 2.105 153 R HA -0.153 4.186 4.340 -0.001 0.000 0.239 153 R C 1.959 178.254 176.300 -0.007 0.000 1.135 153 R CA 1.166 57.258 56.100 -0.013 0.000 0.967 153 R CB -0.134 30.165 30.300 -0.001 0.000 0.861 153 R HN 0.277 nan 8.270 nan 0.000 0.442 154 L N 0.591 121.804 121.223 -0.017 0.000 2.313 154 L HA 0.034 4.374 4.340 -0.001 0.000 0.214 154 L C 1.057 177.930 176.870 0.004 0.000 1.119 154 L CA 0.134 54.975 54.840 0.002 0.000 0.809 154 L CB 0.309 42.375 42.059 0.012 0.000 0.933 154 L HN 0.087 nan 8.230 nan 0.000 0.449 159 A N 0.284 123.124 122.820 0.033 0.000 1.902 159 A HA -0.067 4.253 4.320 -0.001 0.000 0.217 159 A C 1.893 179.512 177.584 0.060 0.000 1.181 159 A CA 2.215 54.277 52.037 0.041 0.000 0.623 159 A CB -0.580 18.444 19.000 0.039 0.000 0.818 159 A HN 0.622 nan 8.150 nan 0.000 0.443 160 G N -0.060 108.774 108.800 0.057 0.000 2.446 160 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.217 160 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.217 160 G C 1.525 176.482 174.900 0.094 0.000 1.168 160 G CA 1.266 46.408 45.100 0.070 0.000 0.771 160 G HN 0.560 nan 8.290 nan 0.000 0.551 161 L N 1.562 122.829 121.223 0.073 0.000 2.012 161 L HA 0.112 4.452 4.340 -0.001 0.000 0.210 161 L C 2.809 179.766 176.870 0.145 0.000 1.073 161 L CA 2.583 57.483 54.840 0.100 0.000 0.748 161 L CB -1.042 41.053 42.059 0.060 0.000 0.891 161 L HN 0.171 nan 8.230 nan 0.000 0.431 162 G N -1.124 107.737 108.800 0.100 0.000 2.476 162 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.218 162 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.218 162 G C 1.518 176.490 174.900 0.120 0.000 1.164 162 G CA 0.909 46.065 45.100 0.093 0.000 0.768 162 G HN 0.582 nan 8.290 nan 0.000 0.560 163 E N -0.908 119.365 120.200 0.123 0.000 2.106 163 E HA -0.170 4.179 4.350 -0.001 0.000 0.192 163 E C 2.061 178.768 176.600 0.179 0.000 0.984 163 E CA 0.745 57.228 56.400 0.139 0.000 0.806 163 E CB -0.300 29.483 29.700 0.138 0.000 0.750 163 E HN 0.536 nan 8.360 nan 0.000 0.458 164 Y N 1.051 121.390 120.300 0.065 0.000 2.145 164 Y HA -0.201 4.348 4.550 -0.001 0.000 0.286 164 Y C 1.870 177.784 175.900 0.023 0.000 1.145 164 Y CA 1.781 59.905 58.100 0.039 0.000 1.148 164 Y CB -0.250 38.226 38.460 0.025 0.000 0.981 164 Y HN 0.026 nan 8.280 nan 0.000 0.507 165 L N -1.264 119.993 121.223 0.056 0.000 2.083 165 L HA -0.193 4.146 4.340 -0.001 0.000 0.209 165 L C 2.327 179.136 176.870 -0.102 0.000 1.083 165 L CA 1.426 56.228 54.840 -0.063 0.000 0.752 165 L CB -0.745 41.352 42.059 0.064 0.000 0.899 165 L HN 0.281 nan 8.230 nan 0.000 0.433 166 F N 0.959 120.821 119.950 -0.147 0.000 2.102 166 F HA -0.241 4.286 4.527 -0.000 0.000 0.298 166 F C 2.672 178.314 175.800 -0.264 0.000 1.105 166 F CA 1.804 59.690 58.000 -0.190 0.000 1.239 166 F CB -0.179 38.718 39.000 -0.170 0.000 0.991 166 F HN 0.071 nan 8.300 nan 0.000 0.474 167 E N 0.427 120.508 120.200 -0.199 0.000 2.110 167 E HA -0.208 4.141 4.350 -0.001 0.000 0.193 167 E C 2.271 178.614 176.600 -0.429 0.000 0.988 167 E CA 1.056 57.257 56.400 -0.332 0.000 0.804 167 E CB -0.082 29.509 29.700 -0.183 0.000 0.745 167 E HN 0.353 nan 8.360 nan 0.000 0.458 168 R N -0.158 120.062 120.500 -0.467 0.000 2.093 168 R HA 0.031 4.370 4.340 -0.001 0.000 0.224 168 R C 2.464 178.553 176.300 -0.352 0.000 1.101 168 R CA 0.658 56.495 56.100 -0.439 0.000 0.979 168 R CB -0.246 29.731 30.300 -0.538 0.000 0.877 168 R HN 0.290 nan 8.270 nan 0.000 0.441 169 L N -0.818 120.192 121.223 -0.355 0.000 2.515 169 L HA 0.112 4.452 4.340 -0.001 0.000 0.223 169 L C 1.640 178.302 176.870 -0.345 0.000 1.079 169 L CA 0.524 55.195 54.840 -0.281 0.000 0.857 169 L CB 0.188 42.131 42.059 -0.193 0.000 1.050 169 L HN 0.052 nan 8.230 nan 0.000 0.476 170 T N -0.333 113.879 114.554 -0.570 0.000 3.045 170 T HA 0.250 4.599 4.350 -0.001 0.000 0.239 170 T C 0.955 175.281 174.700 -0.624 0.000 1.008 170 T CA 0.172 61.875 62.100 -0.662 0.000 1.143 170 T CB 0.353 68.525 68.868 -1.160 0.000 0.894 170 T HN -0.083 nan 8.240 nan 0.000 0.451 171 L N 0.000 120.786 121.223 -0.728 0.000 2.949 171 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 171 L CA 0.000 54.511 54.840 -0.548 0.000 0.813 171 L CB 0.000 41.702 42.059 -0.594 0.000 0.961 171 L HN 0.000 nan 8.230 nan 0.000 0.502