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 1j1e_1_D DATA FIRST_RESID 1 DATA SEQUENCE MDDIYKAAVE QLTEEQKNEF KAAFDIFVLG AEDGSISTKE LGKVMRMLXX DATA SEQUENCE NPTPEELQEM IDEVDEDGSG TVDFDEFLVM MVRSMKDDSK GKSEEELSDL DATA SEQUENCE FRMFDKNADG YIDLEELKIM LQATGETITE DDIEELMKDG DKNNDGRIDY DATA SEQUENCE DEFLEFMKGV E 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 D N 2.586 122.995 120.400 0.016 0.000 2.396 2 D HA 0.354 4.992 4.640 -0.003 0.000 0.225 2 D C -0.219 176.006 176.300 -0.124 0.000 1.121 2 D CA 0.205 54.143 54.000 -0.103 0.000 0.853 2 D CB 1.102 41.838 40.800 -0.107 0.000 1.043 2 D HN 0.689 nan 8.370 nan 0.000 0.500 3 D N 2.512 122.827 120.400 -0.143 0.000 2.349 3 D HA 0.019 4.657 4.640 -0.003 0.000 0.224 3 D C 1.812 178.016 176.300 -0.160 0.000 1.029 3 D CA 0.068 54.004 54.000 -0.106 0.000 0.879 3 D CB 0.494 41.249 40.800 -0.075 0.000 0.906 3 D HN 0.490 nan 8.370 nan 0.000 0.528 4 I N -0.285 120.098 120.570 -0.311 0.000 2.277 4 I HA -0.265 3.904 4.170 -0.003 0.000 0.243 4 I C 1.230 177.205 176.117 -0.237 0.000 1.094 4 I CA 1.107 62.212 61.300 -0.326 0.000 1.393 4 I CB 0.068 37.785 38.000 -0.471 0.000 1.078 4 I HN -0.009 nan 8.210 nan 0.000 0.417 5 Y N 1.255 121.521 120.300 -0.056 0.000 2.181 5 Y HA -0.259 4.289 4.550 -0.002 0.000 0.288 5 Y C 2.510 178.373 175.900 -0.061 0.000 1.146 5 Y CA 1.494 59.557 58.100 -0.062 0.000 1.164 5 Y CB -1.176 37.242 38.460 -0.070 0.000 0.982 5 Y HN 0.145 nan 8.280 nan 0.000 0.515 6 K N 0.962 121.406 120.400 0.073 0.000 2.103 6 K HA -0.104 4.215 4.320 -0.003 0.000 0.207 6 K C 2.065 178.670 176.600 0.008 0.000 1.048 6 K CA 1.403 57.707 56.287 0.029 0.000 0.930 6 K CB -0.598 31.910 32.500 0.013 0.000 0.716 6 K HN 0.204 nan 8.250 nan 0.000 0.444 7 A N -0.365 122.448 122.820 -0.012 0.000 2.168 7 A HA 0.188 4.506 4.320 -0.003 0.000 0.215 7 A C 2.047 179.629 177.584 -0.002 0.000 1.152 7 A CA 1.280 53.307 52.037 -0.016 0.000 0.716 7 A CB -0.478 18.497 19.000 -0.041 0.000 0.794 7 A HN 0.385 nan 8.150 nan 0.000 0.465 8 A N -0.794 122.034 122.820 0.013 0.000 2.095 8 A HA 0.277 4.595 4.320 -0.003 0.000 0.212 8 A C 1.957 179.554 177.584 0.023 0.000 1.162 8 A CA 0.994 53.046 52.037 0.025 0.000 0.753 8 A CB -0.313 18.719 19.000 0.053 0.000 0.840 8 A HN 0.263 nan 8.150 nan 0.000 0.468 9 V N 0.598 120.520 119.914 0.012 0.000 2.307 9 V HA -0.250 3.868 4.120 -0.003 0.000 0.245 9 V C 2.238 178.348 176.094 0.026 0.000 1.045 9 V CA 2.153 64.453 62.300 -0.001 0.000 1.024 9 V CB -0.920 30.889 31.823 -0.022 0.000 0.651 9 V HN 0.623 nan 8.190 nan 0.000 0.449 10 E N 0.112 120.326 120.200 0.024 0.000 2.209 10 E HA -0.281 4.068 4.350 -0.003 0.000 0.196 10 E C 2.262 178.882 176.600 0.034 0.000 0.993 10 E CA 1.155 57.572 56.400 0.030 0.000 0.819 10 E CB -0.200 29.512 29.700 0.020 0.000 0.745 10 E HN 0.577 nan 8.360 nan 0.000 0.477 11 Q N 1.407 121.226 119.800 0.031 0.000 2.079 11 Q HA -0.122 4.216 4.340 -0.003 0.000 0.200 11 Q C 0.708 176.736 176.000 0.047 0.000 0.974 11 Q CA 0.489 56.312 55.803 0.032 0.000 0.840 11 Q CB -0.244 28.511 28.738 0.028 0.000 0.898 11 Q HN 0.296 nan 8.270 nan 0.000 0.430 12 L N 3.960 125.223 121.223 0.066 0.000 2.848 12 L HA -0.111 4.227 4.340 -0.003 0.000 0.286 12 L C 0.709 177.629 176.870 0.082 0.000 1.150 12 L CA 0.520 55.421 54.840 0.101 0.000 0.958 12 L CB -0.570 41.579 42.059 0.150 0.000 1.322 12 L HN 0.261 nan 8.230 nan 0.000 0.469 13 T N -0.647 113.943 114.554 0.060 0.000 2.903 13 T HA 0.006 4.355 4.350 -0.003 0.000 0.314 13 T C 1.123 175.856 174.700 0.055 0.000 1.078 13 T CA -0.819 61.306 62.100 0.042 0.000 1.114 13 T CB 1.042 69.922 68.868 0.020 0.000 0.987 13 T HN 0.523 nan 8.240 nan 0.000 0.548 14 E N 0.542 120.770 120.200 0.046 0.000 2.331 14 E HA -0.148 4.200 4.350 -0.003 0.000 0.199 14 E C 1.718 178.345 176.600 0.046 0.000 1.008 14 E CA 0.952 57.384 56.400 0.053 0.000 0.843 14 E CB -0.056 29.666 29.700 0.036 0.000 0.761 14 E HN 0.943 nan 8.360 nan 0.000 0.507 15 E N 0.024 120.239 120.200 0.024 0.000 2.170 15 E HA -0.094 4.254 4.350 -0.003 0.000 0.191 15 E C 1.833 178.418 176.600 -0.025 0.000 0.981 15 E CA 0.183 56.584 56.400 0.001 0.000 0.830 15 E CB 0.306 29.999 29.700 -0.012 0.000 0.775 15 E HN 0.176 nan 8.360 nan 0.000 0.470 16 Q N 0.663 120.451 119.800 -0.019 0.000 2.016 16 Q HA -0.152 4.187 4.340 -0.003 0.000 0.200 16 Q C 2.090 178.063 176.000 -0.046 0.000 0.978 16 Q CA 1.217 56.961 55.803 -0.098 0.000 0.833 16 Q CB -0.081 28.665 28.738 0.013 0.000 0.895 16 Q HN 0.238 nan 8.270 nan 0.000 0.427 17 K N 0.907 121.430 120.400 0.204 0.000 2.032 17 K HA -0.169 4.149 4.320 -0.003 0.000 0.209 17 K C 1.880 178.698 176.600 0.363 0.000 1.048 17 K CA 1.351 57.898 56.287 0.433 0.000 0.927 17 K CB -0.341 32.378 32.500 0.365 0.000 0.712 17 K HN 0.260 nan 8.250 nan 0.000 0.441 18 N N 1.138 119.938 118.700 0.166 0.000 2.061 18 N HA -0.262 4.476 4.740 -0.003 0.000 0.193 18 N C 2.058 177.630 175.510 0.105 0.000 1.030 18 N CA 1.419 54.533 53.050 0.107 0.000 0.856 18 N CB 0.053 38.565 38.487 0.042 0.000 1.023 18 N HN 0.251 nan 8.380 nan 0.000 0.424 19 E N -0.752 119.448 120.200 0.001 0.000 2.110 19 E HA -0.202 4.147 4.350 -0.003 0.000 0.193 19 E C 1.472 178.107 176.600 0.059 0.000 0.988 19 E CA 1.035 57.399 56.400 -0.060 0.000 0.804 19 E CB -0.063 29.490 29.700 -0.246 0.000 0.745 19 E HN 0.349 nan 8.360 nan 0.000 0.458 20 F N 1.283 121.361 119.950 0.214 0.000 2.031 20 F HA -0.111 4.414 4.527 -0.003 0.000 0.295 20 F C 2.492 178.621 175.800 0.549 0.000 1.133 20 F CA 1.468 59.664 58.000 0.326 0.000 1.188 20 F CB -0.986 38.126 39.000 0.186 0.000 0.974 20 F HN -0.030 nan 8.300 nan 0.000 0.473 21 K N 0.705 121.645 120.400 0.900 0.000 2.107 21 K HA -0.262 4.057 4.320 -0.003 0.000 0.211 21 K C 2.033 178.884 176.600 0.417 0.000 1.049 21 K CA 1.679 58.367 56.287 0.667 0.000 0.927 21 K CB -0.833 31.696 32.500 0.048 0.000 0.714 21 K HN 0.209 nan 8.250 nan 0.000 0.452 22 A N 0.336 123.334 122.820 0.297 0.000 1.851 22 A HA -0.132 4.186 4.320 -0.003 0.000 0.216 22 A C 2.431 180.162 177.584 0.245 0.000 1.195 22 A CA 2.636 54.797 52.037 0.206 0.000 0.622 22 A CB -1.446 17.636 19.000 0.135 0.000 0.831 22 A HN 0.481 nan 8.150 nan 0.000 0.444 23 A N -1.412 121.580 122.820 0.287 0.000 1.948 23 A HA -0.125 4.193 4.320 -0.003 0.000 0.220 23 A C 2.088 179.797 177.584 0.208 0.000 1.177 23 A CA 1.943 54.129 52.037 0.249 0.000 0.636 23 A CB -0.749 18.451 19.000 0.333 0.000 0.815 23 A HN 0.813 nan 8.150 nan 0.000 0.449 24 F N 1.198 121.216 119.950 0.113 0.000 2.113 24 F HA -0.119 4.407 4.527 -0.003 0.000 0.297 24 F C 1.754 177.578 175.800 0.040 0.000 1.103 24 F CA 1.889 59.809 58.000 -0.133 0.000 1.248 24 F CB -0.359 38.651 39.000 0.018 0.000 0.999 24 F HN 0.221 nan 8.300 nan 0.000 0.475 25 D N 0.660 121.372 120.400 0.521 0.000 2.158 25 D HA -0.246 4.392 4.640 -0.003 0.000 0.197 25 D C 2.345 178.723 176.300 0.129 0.000 0.995 25 D CA 1.897 56.093 54.000 0.328 0.000 0.846 25 D CB -0.536 40.402 40.800 0.229 0.000 0.941 25 D HN 0.513 nan 8.370 nan 0.000 0.456 26 I N -0.791 119.849 120.570 0.118 0.000 2.716 26 I HA -0.154 4.015 4.170 -0.003 0.000 0.259 26 I C 1.885 178.049 176.117 0.078 0.000 1.172 26 I CA 0.405 61.752 61.300 0.077 0.000 1.478 26 I CB 0.032 38.081 38.000 0.082 0.000 1.104 26 I HN -0.212 nan 8.210 nan 0.000 0.439 27 F N 1.598 121.441 119.950 -0.179 0.000 2.075 27 F HA -0.145 4.381 4.527 -0.003 0.000 0.297 27 F C 2.249 177.862 175.800 -0.311 0.000 1.113 27 F CA 1.874 59.709 58.000 -0.274 0.000 1.218 27 F CB -0.835 37.878 39.000 -0.480 0.000 0.984 27 F HN -0.120 nan 8.300 nan 0.000 0.472 28 V N 0.813 120.505 119.914 -0.370 0.000 2.809 28 V HA -0.126 3.992 4.120 -0.003 0.000 0.256 28 V C 0.865 176.841 176.094 -0.196 0.000 1.080 28 V CA 0.247 62.298 62.300 -0.415 0.000 1.102 28 V CB -0.903 30.614 31.823 -0.510 0.000 0.705 28 V HN 0.130 nan 8.190 nan 0.000 0.475 29 L N 1.851 123.013 121.223 -0.101 0.000 2.660 29 L HA 0.400 4.739 4.340 -0.003 0.000 0.272 29 L C 1.102 177.931 176.870 -0.069 0.000 1.194 29 L CA 1.602 56.412 54.840 -0.051 0.000 0.945 29 L CB -0.080 41.973 42.059 -0.011 0.000 1.212 29 L HN 0.286 nan 8.230 nan 0.000 0.490 30 G N 3.021 111.783 108.800 -0.063 0.000 2.480 30 G HA2 -0.023 3.935 3.960 -0.003 0.000 0.193 30 G HA3 -0.023 3.935 3.960 -0.003 0.000 0.193 30 G C 0.100 174.956 174.900 -0.073 0.000 1.004 30 G CA -0.086 44.976 45.100 -0.064 0.000 0.696 30 G HN 1.174 nan 8.290 nan 0.000 0.478 31 A N 0.649 123.413 122.820 -0.092 0.000 2.288 31 A HA 0.762 5.080 4.320 -0.003 0.000 0.320 31 A C 0.869 178.419 177.584 -0.057 0.000 1.217 31 A CA 0.826 52.811 52.037 -0.087 0.000 0.840 31 A CB 1.202 20.124 19.000 -0.130 0.000 1.179 31 A HN 0.417 nan 8.150 nan 0.000 0.504 32 E N 1.919 122.095 120.200 -0.041 0.000 2.160 32 E HA -0.273 4.075 4.350 -0.003 0.000 0.195 32 E C 1.020 177.610 176.600 -0.017 0.000 0.991 32 E CA 1.919 58.305 56.400 -0.024 0.000 0.810 32 E CB 0.023 29.711 29.700 -0.020 0.000 0.742 32 E HN 0.854 nan 8.360 nan 0.000 0.466 33 D N -0.636 119.748 120.400 -0.026 0.000 2.149 33 D HA -0.128 4.510 4.640 -0.003 0.000 0.198 33 D C 1.298 177.600 176.300 0.003 0.000 0.990 33 D CA 2.038 56.029 54.000 -0.014 0.000 0.839 33 D CB -0.320 40.464 40.800 -0.028 0.000 0.948 33 D HN 0.397 nan 8.370 nan 0.000 0.460 34 G N -1.010 107.781 108.800 -0.015 0.000 2.153 34 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.252 34 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.252 34 G C 0.145 175.082 174.900 0.062 0.000 0.994 34 G CA 0.621 45.733 45.100 0.020 0.000 0.698 34 G HN 0.455 nan 8.290 nan 0.000 0.521 35 S N -1.008 114.685 115.700 -0.013 0.000 2.599 35 S HA 0.680 5.148 4.470 -0.003 0.000 0.287 35 S C 0.171 174.668 174.600 -0.171 0.000 1.105 35 S CA -0.791 57.417 58.200 0.014 0.000 0.899 35 S CB 1.736 64.983 63.200 0.078 0.000 1.100 35 S HN 0.396 nan 8.310 nan 0.000 0.482 36 I N 3.073 123.520 120.570 -0.204 0.000 2.505 36 I HA 0.142 4.310 4.170 -0.003 0.000 0.287 36 I C 0.819 176.828 176.117 -0.180 0.000 1.104 36 I CA 0.195 61.305 61.300 -0.317 0.000 1.387 36 I CB 0.137 38.004 38.000 -0.221 0.000 1.404 36 I HN 0.653 nan 8.210 nan 0.000 0.528 37 S N 2.636 118.199 115.700 -0.227 0.000 2.786 37 S HA 0.398 4.866 4.470 -0.003 0.000 0.307 37 S C 1.171 175.689 174.600 -0.136 0.000 1.121 37 S CA -0.042 58.076 58.200 -0.138 0.000 0.975 37 S CB 1.461 64.588 63.200 -0.122 0.000 1.220 37 S HN 0.683 nan 8.310 nan 0.000 0.550 38 T N -0.590 113.913 114.554 -0.084 0.000 2.674 38 T HA -0.143 4.206 4.350 -0.003 0.000 0.265 38 T C 1.702 176.355 174.700 -0.078 0.000 1.039 38 T CA 1.465 63.528 62.100 -0.062 0.000 1.150 38 T CB -0.831 68.014 68.868 -0.039 0.000 0.864 38 T HN 0.689 nan 8.240 nan 0.000 0.427 39 K N 1.013 121.361 120.400 -0.085 0.000 2.059 39 K HA -0.231 4.088 4.320 -0.003 0.000 0.212 39 K C 2.428 178.956 176.600 -0.120 0.000 1.050 39 K CA 1.884 58.120 56.287 -0.085 0.000 0.927 39 K CB -0.120 32.330 32.500 -0.083 0.000 0.714 39 K HN 0.388 nan 8.250 nan 0.000 0.447 40 E N 0.881 120.961 120.200 -0.200 0.000 2.007 40 E HA -0.210 4.138 4.350 -0.003 0.000 0.194 40 E C 2.064 178.482 176.600 -0.303 0.000 0.999 40 E CA 0.912 57.114 56.400 -0.329 0.000 0.811 40 E CB -0.671 28.698 29.700 -0.552 0.000 0.762 40 E HN 0.279 nan 8.360 nan 0.000 0.450 41 L N 1.432 122.490 121.223 -0.274 0.000 2.189 41 L HA -0.108 4.231 4.340 -0.003 0.000 0.214 41 L C 1.947 178.855 176.870 0.063 0.000 1.097 41 L CA 2.156 56.994 54.840 -0.004 0.000 0.764 41 L CB -0.927 41.161 42.059 0.049 0.000 0.900 41 L HN 0.146 nan 8.230 nan 0.000 0.436 42 G N -0.824 107.973 108.800 -0.005 0.000 2.464 42 G HA2 -0.311 3.647 3.960 -0.003 0.000 0.214 42 G HA3 -0.311 3.647 3.960 -0.003 0.000 0.214 42 G C 1.612 176.530 174.900 0.030 0.000 1.218 42 G CA 0.674 45.782 45.100 0.013 0.000 0.794 42 G HN 0.435 nan 8.290 nan 0.000 0.542 43 K N -0.146 120.261 120.400 0.011 0.000 2.107 43 K HA -0.168 4.150 4.320 -0.003 0.000 0.211 43 K C 2.515 179.154 176.600 0.066 0.000 1.049 43 K CA 1.850 58.152 56.287 0.024 0.000 0.927 43 K CB -0.320 32.182 32.500 0.003 0.000 0.714 43 K HN 0.213 nan 8.250 nan 0.000 0.452 44 V N 0.954 120.947 119.914 0.132 0.000 2.283 44 V HA -0.260 3.859 4.120 -0.003 0.000 0.243 44 V C 2.497 178.656 176.094 0.108 0.000 1.039 44 V CA 1.581 63.987 62.300 0.177 0.000 1.016 44 V CB -0.312 31.758 31.823 0.411 0.000 0.650 44 V HN 0.404 nan 8.190 nan 0.000 0.449 45 M N -0.210 119.457 119.600 0.111 0.000 2.082 45 M HA -0.228 4.250 4.480 -0.003 0.000 0.258 45 M C 2.335 178.662 176.300 0.044 0.000 1.069 45 M CA 1.969 57.310 55.300 0.068 0.000 1.102 45 M CB -1.228 31.409 32.600 0.062 0.000 1.336 45 M HN 0.324 nan 8.290 nan 0.000 0.404 46 R N -0.665 119.860 120.500 0.041 0.000 2.096 46 R HA -0.078 4.260 4.340 -0.003 0.000 0.235 46 R C 2.137 178.452 176.300 0.026 0.000 1.127 46 R CA 1.219 57.335 56.100 0.027 0.000 0.968 46 R CB -0.411 29.902 30.300 0.021 0.000 0.861 46 R HN 0.397 nan 8.270 nan 0.000 0.440 47 M N 0.822 120.443 119.600 0.034 0.000 2.530 47 M HA -0.105 4.374 4.480 -0.003 0.000 0.261 47 M C 0.447 176.760 176.300 0.021 0.000 1.067 47 M CA 1.164 56.481 55.300 0.029 0.000 1.071 47 M CB -0.190 32.433 32.600 0.038 0.000 1.405 47 M HN 0.093 nan 8.290 nan 0.000 0.478 52 P HA 0.133 nan 4.420 nan 0.000 0.280 52 P C -0.011 177.290 177.300 0.003 0.000 1.278 52 P CA 0.013 63.116 63.100 0.004 0.000 0.787 52 P CB 0.069 31.772 31.700 0.005 0.000 1.163 53 T N -0.505 114.050 114.554 0.001 0.000 2.904 53 T HA 0.192 4.540 4.350 -0.003 0.000 0.290 53 T C -1.489 173.211 174.700 -0.001 0.000 1.018 53 T CA -1.664 60.435 62.100 -0.000 0.000 1.075 53 T CB 0.263 69.131 68.868 -0.001 0.000 0.986 53 T HN 0.208 nan 8.240 nan 0.000 0.523 54 P HA -0.060 nan 4.420 nan 0.000 0.218 54 P C 1.191 178.489 177.300 -0.003 0.000 1.149 54 P CA 0.955 64.052 63.100 -0.005 0.000 0.817 54 P CB 0.201 31.897 31.700 -0.007 0.000 0.785 55 E N 0.993 121.192 120.200 -0.002 0.000 2.007 55 E HA -0.204 4.145 4.350 -0.003 0.000 0.194 55 E C 2.074 178.674 176.600 -0.000 0.000 0.999 55 E CA 1.462 57.861 56.400 -0.002 0.000 0.811 55 E CB -1.011 28.689 29.700 -0.001 0.000 0.762 55 E HN 0.572 nan 8.360 nan 0.000 0.450 56 E N 1.244 121.444 120.200 0.000 0.000 2.110 56 E HA -0.159 4.190 4.350 -0.003 0.000 0.193 56 E C 2.379 178.981 176.600 0.003 0.000 0.988 56 E CA 0.923 57.323 56.400 0.001 0.000 0.804 56 E CB -0.496 29.205 29.700 0.000 0.000 0.745 56 E HN 0.190 nan 8.360 nan 0.000 0.458 57 L N 0.498 121.723 121.223 0.004 0.000 2.056 57 L HA -0.184 4.155 4.340 -0.003 0.000 0.207 57 L C 2.956 179.830 176.870 0.007 0.000 1.078 57 L CA 1.478 56.323 54.840 0.009 0.000 0.749 57 L CB -0.488 41.576 42.059 0.009 0.000 0.901 57 L HN 0.212 nan 8.230 nan 0.000 0.433 58 Q N 0.978 120.779 119.800 0.002 0.000 2.030 58 Q HA -0.250 4.089 4.340 -0.003 0.000 0.204 58 Q C 1.923 177.926 176.000 0.004 0.000 0.986 58 Q CA 1.879 57.682 55.803 0.000 0.000 0.843 58 Q CB -0.195 28.542 28.738 -0.002 0.000 0.904 58 Q HN 0.410 nan 8.270 nan 0.000 0.420 59 E N -0.570 119.631 120.200 0.003 0.000 2.333 59 E HA -0.174 4.175 4.350 -0.003 0.000 0.198 59 E C 1.792 178.393 176.600 0.002 0.000 1.007 59 E CA 0.922 57.324 56.400 0.002 0.000 0.845 59 E CB -0.138 29.562 29.700 0.001 0.000 0.766 59 E HN 0.477 nan 8.360 nan 0.000 0.507 60 M N 0.134 119.736 119.600 0.004 0.000 2.248 60 M HA -0.022 4.457 4.480 -0.003 0.000 0.265 60 M C 1.834 178.140 176.300 0.011 0.000 1.079 60 M CA 1.089 56.391 55.300 0.004 0.000 1.150 60 M CB 0.284 32.890 32.600 0.011 0.000 1.366 60 M HN 0.025 nan 8.290 nan 0.000 0.433 61 I N 0.610 121.191 120.570 0.019 0.000 3.241 61 I HA -0.221 3.947 4.170 -0.003 0.000 0.280 61 I C 0.824 176.953 176.117 0.019 0.000 1.320 61 I CA 0.602 61.918 61.300 0.027 0.000 1.413 61 I CB -0.575 37.437 38.000 0.019 0.000 1.060 61 I HN 0.301 nan 8.210 nan 0.000 0.500 62 D N 0.753 121.159 120.400 0.011 0.000 2.144 62 D HA -0.171 4.467 4.640 -0.003 0.000 0.207 62 D C 2.069 178.373 176.300 0.006 0.000 0.970 62 D CA 0.843 54.849 54.000 0.009 0.000 0.853 62 D CB -0.045 40.759 40.800 0.005 0.000 1.007 62 D HN 0.243 nan 8.370 nan 0.000 0.469 63 E N 0.283 120.482 120.200 -0.002 0.000 2.130 63 E HA -0.184 4.164 4.350 -0.003 0.000 0.196 63 E C 1.678 178.273 176.600 -0.009 0.000 0.998 63 E CA 0.950 57.345 56.400 -0.009 0.000 0.806 63 E CB 0.199 29.879 29.700 -0.032 0.000 0.738 63 E HN 0.076 nan 8.360 nan 0.000 0.459 64 V N 0.841 120.750 119.914 -0.009 0.000 2.374 64 V HA -0.114 4.005 4.120 -0.003 0.000 0.241 64 V C 0.925 177.030 176.094 0.018 0.000 1.034 64 V CA 0.851 63.148 62.300 -0.005 0.000 1.037 64 V CB -0.323 31.498 31.823 -0.004 0.000 0.682 64 V HN 0.275 nan 8.190 nan 0.000 0.463 65 D N 0.946 121.363 120.400 0.030 0.000 2.662 65 D HA -0.106 4.532 4.640 -0.003 0.000 0.233 65 D C 1.176 177.494 176.300 0.029 0.000 1.129 65 D CA 0.788 54.810 54.000 0.036 0.000 0.851 65 D CB 0.857 41.677 40.800 0.033 0.000 1.152 65 D HN 0.757 nan 8.370 nan 0.000 0.507 66 E N 2.273 122.493 120.200 0.033 0.000 2.288 66 E HA -0.063 4.285 4.350 -0.003 0.000 0.200 66 E C 0.942 177.559 176.600 0.028 0.000 0.880 66 E CA -0.214 56.203 56.400 0.029 0.000 0.971 66 E CB -0.260 29.458 29.700 0.029 0.000 0.954 66 E HN 0.347 nan 8.360 nan 0.000 0.489 67 D N 1.358 121.779 120.400 0.033 0.000 2.371 67 D HA 0.012 4.651 4.640 -0.003 0.000 0.234 67 D C 1.349 177.665 176.300 0.027 0.000 1.049 67 D CA 0.786 54.804 54.000 0.031 0.000 0.907 67 D CB -0.168 40.654 40.800 0.037 0.000 0.891 67 D HN 0.450 nan 8.370 nan 0.000 0.531 68 G N 0.740 109.556 108.800 0.026 0.000 2.244 68 G HA2 -0.405 3.554 3.960 -0.003 0.000 0.274 68 G HA3 -0.405 3.554 3.960 -0.003 0.000 0.274 68 G C 1.090 176.003 174.900 0.021 0.000 1.002 68 G CA 1.133 46.246 45.100 0.022 0.000 0.740 68 G HN 0.717 nan 8.290 nan 0.000 0.516 69 S N -0.780 114.937 115.700 0.027 0.000 2.571 69 S HA 0.247 4.716 4.470 -0.003 0.000 0.245 69 S C 2.400 177.011 174.600 0.018 0.000 0.976 69 S CA 1.180 59.395 58.200 0.025 0.000 0.954 69 S CB -0.422 62.800 63.200 0.037 0.000 0.756 69 S HN 2.340 nan 8.310 nan 0.000 0.535 70 G N 0.772 109.582 108.800 0.017 0.000 2.175 70 G HA2 -0.298 3.661 3.960 -0.003 0.000 0.265 70 G HA3 -0.298 3.661 3.960 -0.003 0.000 0.265 70 G C 0.262 175.166 174.900 0.006 0.000 0.979 70 G CA 0.887 45.992 45.100 0.009 0.000 0.663 70 G HN 1.330 nan 8.290 nan 0.000 0.533 71 T N -3.422 111.143 114.554 0.018 0.000 2.864 71 T HA 0.724 5.072 4.350 -0.003 0.000 0.289 71 T C -0.537 174.197 174.700 0.058 0.000 1.082 71 T CA -0.370 61.742 62.100 0.020 0.000 1.009 71 T CB 2.693 71.569 68.868 0.013 0.000 1.234 71 T HN 0.796 nan 8.240 nan 0.000 0.526 72 V N 2.119 122.082 119.914 0.081 0.000 2.370 72 V HA 0.403 4.521 4.120 -0.003 0.000 0.283 72 V C -0.454 175.811 176.094 0.285 0.000 1.023 72 V CA -0.791 61.610 62.300 0.168 0.000 0.857 72 V CB 1.160 33.109 31.823 0.211 0.000 0.985 72 V HN 0.876 nan 8.190 nan 0.000 0.443 73 D N 2.364 122.930 120.400 0.277 0.000 2.340 73 D HA 0.214 4.853 4.640 -0.003 0.000 0.251 73 D C 0.785 177.298 176.300 0.356 0.000 1.080 73 D CA -0.444 53.750 54.000 0.323 0.000 0.971 73 D CB 1.627 42.534 40.800 0.178 0.000 1.137 73 D HN 0.381 nan 8.370 nan 0.000 0.475 74 F N 1.559 121.444 119.950 -0.108 0.000 2.043 74 F HA -0.285 4.241 4.527 -0.003 0.000 0.297 74 F C 1.793 177.593 175.800 -0.000 0.000 1.118 74 F CA 1.843 59.631 58.000 -0.354 0.000 1.202 74 F CB 0.008 38.613 39.000 -0.658 0.000 0.965 74 F HN 0.249 nan 8.300 nan 0.000 0.482 75 D N 0.172 120.655 120.400 0.140 0.000 2.203 75 D HA -0.213 4.426 4.640 -0.003 0.000 0.199 75 D C 2.057 178.329 176.300 -0.046 0.000 0.997 75 D CA 1.851 55.879 54.000 0.046 0.000 0.863 75 D CB -0.439 40.420 40.800 0.097 0.000 0.928 75 D HN 0.586 nan 8.370 nan 0.000 0.458 76 E N -0.113 120.104 120.200 0.028 0.000 2.033 76 E HA -0.102 4.246 4.350 -0.003 0.000 0.189 76 E C 1.948 178.544 176.600 -0.007 0.000 0.979 76 E CA 0.178 56.596 56.400 0.030 0.000 0.802 76 E CB -0.290 29.470 29.700 0.099 0.000 0.763 76 E HN 0.181 nan 8.360 nan 0.000 0.449 77 F N 1.669 121.576 119.950 -0.073 0.000 2.236 77 F HA -0.210 4.315 4.527 -0.002 0.000 0.302 77 F C 1.897 177.480 175.800 -0.362 0.000 1.073 77 F CA 0.800 58.744 58.000 -0.093 0.000 1.336 77 F CB -0.030 39.078 39.000 0.179 0.000 1.040 77 F HN -0.023 nan 8.300 nan 0.000 0.507 78 L N -0.531 120.308 121.223 -0.639 0.000 2.044 78 L HA -0.116 4.223 4.340 -0.003 0.000 0.205 78 L C 2.394 178.886 176.870 -0.630 0.000 1.075 78 L CA 1.352 55.680 54.840 -0.853 0.000 0.747 78 L CB -0.910 40.777 42.059 -0.621 0.000 0.903 78 L HN 0.024 nan 8.230 nan 0.000 0.435 79 V N -0.577 119.114 119.914 -0.372 0.000 2.255 79 V HA -0.388 3.731 4.120 -0.003 0.000 0.247 79 V C 2.570 178.468 176.094 -0.326 0.000 1.051 79 V CA 2.243 64.389 62.300 -0.256 0.000 1.018 79 V CB -0.565 31.178 31.823 -0.134 0.000 0.641 79 V HN 0.541 nan 8.190 nan 0.000 0.445 80 M N -1.111 118.289 119.600 -0.332 0.000 2.144 80 M HA -0.256 4.223 4.480 -0.003 0.000 0.260 80 M C 2.097 178.155 176.300 -0.404 0.000 1.067 80 M CA 1.947 57.059 55.300 -0.312 0.000 1.095 80 M CB -0.091 32.381 32.600 -0.214 0.000 1.365 80 M HN 0.248 nan 8.290 nan 0.000 0.406 81 M N -0.806 118.423 119.600 -0.618 0.000 2.236 81 M HA -0.072 4.407 4.480 -0.003 0.000 0.266 81 M C 2.084 178.158 176.300 -0.377 0.000 1.070 81 M CA 1.075 56.016 55.300 -0.598 0.000 1.137 81 M CB -1.328 30.605 32.600 -1.112 0.000 1.378 81 M HN 0.166 nan 8.290 nan 0.000 0.426 82 V N 0.591 120.282 119.914 -0.371 0.000 2.568 82 V HA -0.243 3.876 4.120 -0.003 0.000 0.253 82 V C 2.681 178.651 176.094 -0.206 0.000 1.072 82 V CA 1.500 63.678 62.300 -0.203 0.000 1.084 82 V CB -1.002 30.738 31.823 -0.138 0.000 0.676 82 V HN 0.424 nan 8.190 nan 0.000 0.469 83 R N 0.642 120.948 120.500 -0.323 0.000 2.055 83 R HA -0.111 4.228 4.340 -0.003 0.000 0.228 83 R C 2.593 178.760 176.300 -0.222 0.000 1.143 83 R CA 2.133 58.002 56.100 -0.385 0.000 0.945 83 R CB -1.040 29.010 30.300 -0.418 0.000 0.841 83 R HN 0.473 nan 8.270 nan 0.000 0.429 84 S N 0.071 115.660 115.700 -0.185 0.000 2.440 84 S HA -0.096 4.372 4.470 -0.003 0.000 0.238 84 S C 2.050 176.606 174.600 -0.074 0.000 1.010 84 S CA 1.210 59.340 58.200 -0.116 0.000 0.972 84 S CB -0.084 63.052 63.200 -0.106 0.000 0.774 84 S HN 0.375 nan 8.310 nan 0.000 0.501 85 M N 0.304 119.861 119.600 -0.071 0.000 2.193 85 M HA 0.094 4.573 4.480 -0.003 0.000 0.265 85 M C 0.129 176.421 176.300 -0.015 0.000 1.071 85 M CA 0.846 56.132 55.300 -0.024 0.000 1.140 85 M CB 0.049 32.650 32.600 0.001 0.000 1.369 85 M HN -0.040 nan 8.290 nan 0.000 0.423 86 K N 1.759 122.149 120.400 -0.017 0.000 2.267 86 K HA 0.166 4.484 4.320 -0.003 0.000 0.282 86 K C -0.910 175.691 176.600 0.001 0.000 1.078 86 K CA 0.106 56.401 56.287 0.013 0.000 0.903 86 K CB 0.717 33.257 32.500 0.065 0.000 1.111 86 K HN 0.012 nan 8.250 nan 0.000 0.475 87 D N 0.927 121.328 120.400 0.001 0.000 2.513 87 D HA -0.020 4.618 4.640 -0.003 0.000 0.222 87 D C -0.362 175.941 176.300 0.004 0.000 1.210 87 D CA 0.101 54.099 54.000 -0.004 0.000 0.825 87 D CB 0.623 41.417 40.800 -0.010 0.000 1.037 87 D HN 0.496 nan 8.370 nan 0.000 0.506 88 D N 0.176 120.583 120.400 0.011 0.000 2.886 88 D HA -0.012 4.626 4.640 -0.003 0.000 0.355 88 D C -0.346 175.961 176.300 0.011 0.000 1.274 88 D CA -0.511 53.493 54.000 0.008 0.000 0.836 88 D CB -0.250 40.553 40.800 0.005 0.000 1.109 88 D HN -0.170 nan 8.370 nan 0.000 0.488 89 S N 0.446 116.156 115.700 0.018 0.000 2.670 89 S HA 0.064 4.532 4.470 -0.003 0.000 0.328 89 S C 0.332 174.929 174.600 -0.006 0.000 1.179 89 S CA -0.533 57.675 58.200 0.013 0.000 1.194 89 S CB 0.092 63.308 63.200 0.025 0.000 1.359 89 S HN 0.187 nan 8.310 nan 0.000 0.555 90 K N 3.205 123.599 120.400 -0.010 0.000 2.228 90 K HA 0.334 4.652 4.320 -0.003 0.000 0.284 90 K C 0.876 177.459 176.600 -0.028 0.000 1.088 90 K CA -0.174 56.104 56.287 -0.015 0.000 0.941 90 K CB 0.392 32.885 32.500 -0.011 0.000 1.158 90 K HN 0.771 nan 8.250 nan 0.000 0.438 91 G N 1.991 110.772 108.800 -0.032 0.000 2.705 91 G HA2 0.346 4.305 3.960 -0.003 0.000 0.299 91 G HA3 0.346 4.305 3.960 -0.003 0.000 0.299 91 G C -0.731 174.140 174.900 -0.048 0.000 1.315 91 G CA -0.613 44.456 45.100 -0.051 0.000 1.045 91 G HN 0.241 nan 8.290 nan 0.000 0.517 92 K N 0.457 120.817 120.400 -0.067 0.000 2.138 92 K HA 0.437 4.756 4.320 -0.003 0.000 0.263 92 K C 0.228 176.798 176.600 -0.051 0.000 0.965 92 K CA -0.488 55.764 56.287 -0.059 0.000 0.868 92 K CB 1.603 34.049 32.500 -0.090 0.000 1.083 92 K HN 0.591 nan 8.250 nan 0.000 0.443 93 S N -0.080 115.604 115.700 -0.026 0.000 2.565 93 S HA 0.065 4.533 4.470 -0.003 0.000 0.274 93 S C 1.104 175.697 174.600 -0.013 0.000 1.309 93 S CA -0.653 57.539 58.200 -0.014 0.000 1.043 93 S CB 1.461 64.663 63.200 0.003 0.000 0.939 93 S HN 0.687 nan 8.310 nan 0.000 0.504 94 E N 1.144 121.339 120.200 -0.009 0.000 2.267 94 E HA -0.270 4.078 4.350 -0.003 0.000 0.197 94 E C 1.572 178.216 176.600 0.073 0.000 0.998 94 E CA 1.386 57.789 56.400 0.006 0.000 0.830 94 E CB -0.037 29.682 29.700 0.031 0.000 0.751 94 E HN 0.899 nan 8.360 nan 0.000 0.491 95 E N 0.325 120.560 120.200 0.059 0.000 2.072 95 E HA -0.189 4.159 4.350 -0.003 0.000 0.190 95 E C 1.985 178.632 176.600 0.077 0.000 0.982 95 E CA 0.865 57.308 56.400 0.072 0.000 0.803 95 E CB 0.058 29.785 29.700 0.044 0.000 0.755 95 E HN 0.295 nan 8.360 nan 0.000 0.453 96 E N 0.308 120.540 120.200 0.053 0.000 2.031 96 E HA -0.192 4.156 4.350 -0.003 0.000 0.193 96 E C 2.204 178.854 176.600 0.085 0.000 0.994 96 E CA 1.096 57.528 56.400 0.054 0.000 0.800 96 E CB -0.006 29.710 29.700 0.026 0.000 0.752 96 E HN 0.265 nan 8.360 nan 0.000 0.447 97 L N 0.202 121.467 121.223 0.069 0.000 2.083 97 L HA -0.155 4.184 4.340 -0.003 0.000 0.209 97 L C 2.709 179.757 176.870 0.297 0.000 1.083 97 L CA 0.964 55.880 54.840 0.127 0.000 0.752 97 L CB -0.470 41.552 42.059 -0.062 0.000 0.899 97 L HN 0.175 nan 8.230 nan 0.000 0.433 98 S N -0.423 115.436 115.700 0.265 0.000 2.420 98 S HA -0.226 4.242 4.470 -0.003 0.000 0.237 98 S C 1.569 176.348 174.600 0.299 0.000 1.023 98 S CA 1.596 60.030 58.200 0.390 0.000 0.991 98 S CB -0.251 63.145 63.200 0.326 0.000 0.792 98 S HN 0.440 nan 8.310 nan 0.000 0.488 99 D N 0.259 120.780 120.400 0.202 0.000 2.249 99 D HA 0.070 4.709 4.640 -0.003 0.000 0.205 99 D C 1.780 178.163 176.300 0.140 0.000 0.962 99 D CA 0.622 54.709 54.000 0.145 0.000 0.860 99 D CB 0.050 40.910 40.800 0.100 0.000 0.955 99 D HN 0.412 nan 8.370 nan 0.000 0.505 100 L N 0.020 121.346 121.223 0.171 0.000 2.209 100 L HA -0.042 4.297 4.340 -0.003 0.000 0.207 100 L C 2.263 179.096 176.870 -0.062 0.000 1.094 100 L CA 0.246 55.157 54.840 0.119 0.000 0.790 100 L CB -0.260 41.901 42.059 0.170 0.000 0.932 100 L HN -0.053 nan 8.230 nan 0.000 0.447 101 F N 1.121 120.959 119.950 -0.186 0.000 2.202 101 F HA -0.235 4.291 4.527 -0.001 0.000 0.301 101 F C 2.686 178.308 175.800 -0.298 0.000 1.082 101 F CA 1.503 59.133 58.000 -0.617 0.000 1.313 101 F CB -0.175 38.700 39.000 -0.208 0.000 1.024 101 F HN -0.082 nan 8.300 nan 0.000 0.495 102 R N -0.214 120.226 120.500 -0.100 0.000 2.061 102 R HA -0.159 4.180 4.340 -0.003 0.000 0.230 102 R C 2.189 178.415 176.300 -0.125 0.000 1.140 102 R CA 1.834 57.860 56.100 -0.122 0.000 0.940 102 R CB -0.267 30.045 30.300 0.019 0.000 0.839 102 R HN 0.153 nan 8.270 nan 0.000 0.429 103 M N 0.214 119.806 119.600 -0.013 0.000 2.116 103 M HA -0.229 4.249 4.480 -0.003 0.000 0.255 103 M C 2.165 178.529 176.300 0.107 0.000 1.075 103 M CA 1.645 56.986 55.300 0.069 0.000 1.087 103 M CB -1.338 31.359 32.600 0.162 0.000 1.340 103 M HN 0.211 nan 8.290 nan 0.000 0.402 104 F N 0.184 119.973 119.950 -0.269 0.000 2.113 104 F HA -0.169 4.357 4.527 -0.002 0.000 0.297 104 F C 1.143 176.746 175.800 -0.329 0.000 1.103 104 F CA 0.209 58.031 58.000 -0.298 0.000 1.248 104 F CB -0.288 38.452 39.000 -0.434 0.000 0.999 104 F HN 0.117 nan 8.300 nan 0.000 0.475 105 D N 1.376 121.606 120.400 -0.284 0.000 2.482 105 D HA -0.033 4.605 4.640 -0.003 0.000 0.244 105 D C 1.077 177.290 176.300 -0.145 0.000 1.242 105 D CA 0.211 54.038 54.000 -0.288 0.000 1.097 105 D CB 0.265 40.777 40.800 -0.479 0.000 1.109 105 D HN -0.038 nan 8.370 nan 0.000 0.510 106 K N 2.338 122.680 120.400 -0.096 0.000 2.057 106 K HA -0.149 4.170 4.320 -0.003 0.000 0.207 106 K C 1.365 177.938 176.600 -0.046 0.000 1.049 106 K CA 0.988 57.237 56.287 -0.064 0.000 0.931 106 K CB -0.368 32.098 32.500 -0.058 0.000 0.714 106 K HN 0.505 nan 8.250 nan 0.000 0.440 107 N N 0.633 119.310 118.700 -0.038 0.000 2.521 107 N HA 0.017 4.755 4.740 -0.003 0.000 0.188 107 N C 0.389 175.890 175.510 -0.014 0.000 1.146 107 N CA 0.855 53.893 53.050 -0.019 0.000 0.893 107 N CB -0.131 38.352 38.487 -0.007 0.000 0.975 107 N HN 0.104 nan 8.380 nan 0.000 0.451 108 A N 0.822 123.622 122.820 -0.033 0.000 2.715 108 A HA -0.251 4.068 4.320 -0.003 0.000 0.301 108 A C 1.350 178.938 177.584 0.006 0.000 1.515 108 A CA 1.305 53.325 52.037 -0.028 0.000 0.816 108 A CB -2.021 16.967 19.000 -0.020 0.000 1.004 108 A HN 0.766 nan 8.150 nan 0.000 0.483 109 D N -1.110 119.308 120.400 0.030 0.000 2.323 109 D HA 0.271 4.909 4.640 -0.003 0.000 0.209 109 D C 1.254 177.625 176.300 0.117 0.000 0.973 109 D CA 1.105 55.153 54.000 0.080 0.000 0.874 109 D CB -0.446 40.418 40.800 0.107 0.000 0.930 109 D HN 1.817 nan 8.370 nan 0.000 0.521 110 G N -0.243 108.606 108.800 0.080 0.000 2.145 110 G HA2 -0.168 3.791 3.960 -0.003 0.000 0.176 110 G HA3 -0.168 3.791 3.960 -0.003 0.000 0.176 110 G C -0.628 174.215 174.900 -0.095 0.000 1.013 110 G CA -0.178 44.938 45.100 0.026 0.000 0.689 110 G HN 0.327 nan 8.290 nan 0.000 0.506 111 Y N -1.319 119.059 120.300 0.129 0.000 2.424 111 Y HA 0.478 5.026 4.550 -0.003 0.000 0.323 111 Y C -0.096 175.791 175.900 -0.022 0.000 1.174 111 Y CA -1.030 57.166 58.100 0.159 0.000 1.060 111 Y CB 1.412 39.932 38.460 0.099 0.000 1.314 111 Y HN 0.262 nan 8.280 nan 0.000 0.439 112 I N 5.393 126.045 120.570 0.138 0.000 2.291 112 I HA 0.233 4.401 4.170 -0.003 0.000 0.292 112 I C -0.772 175.384 176.117 0.065 0.000 1.064 112 I CA -0.047 61.228 61.300 -0.043 0.000 1.269 112 I CB -0.075 37.837 38.000 -0.148 0.000 1.418 112 I HN 0.753 nan 8.210 nan 0.000 0.485 113 D N 5.416 125.832 120.400 0.026 0.000 2.494 113 D HA 0.098 4.736 4.640 -0.003 0.000 0.259 113 D C 0.921 177.215 176.300 -0.010 0.000 1.109 113 D CA -0.721 53.287 54.000 0.012 0.000 1.040 113 D CB 0.878 41.678 40.800 0.000 0.000 1.175 113 D HN 0.352 nan 8.370 nan 0.000 0.584 114 L N 0.038 121.251 121.223 -0.017 0.000 1.991 114 L HA -0.210 4.128 4.340 -0.003 0.000 0.221 114 L C 2.043 178.898 176.870 -0.024 0.000 1.079 114 L CA 2.325 57.152 54.840 -0.021 0.000 0.778 114 L CB -0.972 41.074 42.059 -0.021 0.000 0.893 114 L HN 0.771 nan 8.230 nan 0.000 0.437 115 E N -1.041 119.143 120.200 -0.027 0.000 2.072 115 E HA -0.219 4.130 4.350 -0.003 0.000 0.190 115 E C 2.036 178.609 176.600 -0.045 0.000 0.982 115 E CA 1.169 57.550 56.400 -0.032 0.000 0.803 115 E CB -0.089 29.593 29.700 -0.029 0.000 0.755 115 E HN 0.642 nan 8.360 nan 0.000 0.453 116 E N 0.475 120.646 120.200 -0.048 0.000 2.085 116 E HA -0.229 4.119 4.350 -0.003 0.000 0.194 116 E C 2.155 178.697 176.600 -0.097 0.000 0.994 116 E CA 0.993 57.350 56.400 -0.071 0.000 0.801 116 E CB -0.173 29.488 29.700 -0.065 0.000 0.743 116 E HN 0.190 nan 8.360 nan 0.000 0.453 117 L N 1.815 122.999 121.223 -0.064 0.000 2.043 117 L HA -0.254 4.084 4.340 -0.003 0.000 0.212 117 L C 1.793 178.611 176.870 -0.086 0.000 1.075 117 L CA 1.928 56.732 54.840 -0.060 0.000 0.752 117 L CB -0.422 41.630 42.059 -0.010 0.000 0.891 117 L HN -0.078 nan 8.230 nan 0.000 0.432 118 K N 0.139 120.502 120.400 -0.062 0.000 1.991 118 K HA -0.138 4.180 4.320 -0.003 0.000 0.212 118 K C 2.206 178.760 176.600 -0.078 0.000 1.049 118 K CA 2.197 58.451 56.287 -0.055 0.000 0.932 118 K CB -0.764 31.713 32.500 -0.039 0.000 0.717 118 K HN 0.481 nan 8.250 nan 0.000 0.441 119 I N 0.929 121.445 120.570 -0.089 0.000 2.163 119 I HA -0.305 3.864 4.170 -0.003 0.000 0.243 119 I C 2.529 178.563 176.117 -0.137 0.000 1.085 119 I CA 1.120 62.363 61.300 -0.096 0.000 1.347 119 I CB -0.412 37.534 38.000 -0.089 0.000 1.044 119 I HN 0.101 nan 8.210 nan 0.000 0.408 120 M N 0.560 120.028 119.600 -0.221 0.000 2.080 120 M HA -0.176 4.302 4.480 -0.003 0.000 0.260 120 M C 2.477 178.640 176.300 -0.228 0.000 1.068 120 M CA 1.891 56.986 55.300 -0.343 0.000 1.109 120 M CB -1.074 31.081 32.600 -0.741 0.000 1.342 120 M HN 0.261 nan 8.290 nan 0.000 0.405 121 L N -0.723 120.401 121.223 -0.164 0.000 1.989 121 L HA -0.285 4.054 4.340 -0.003 0.000 0.211 121 L C 2.627 179.461 176.870 -0.060 0.000 1.071 121 L CA 1.441 56.233 54.840 -0.080 0.000 0.749 121 L CB -0.760 41.276 42.059 -0.039 0.000 0.890 121 L HN 0.267 nan 8.230 nan 0.000 0.431 122 Q N 0.186 119.950 119.800 -0.060 0.000 1.956 122 Q HA -0.226 4.113 4.340 -0.003 0.000 0.208 122 Q C 2.165 178.140 176.000 -0.042 0.000 0.998 122 Q CA 2.370 58.147 55.803 -0.043 0.000 0.855 122 Q CB -0.581 28.132 28.738 -0.043 0.000 0.928 122 Q HN 0.464 nan 8.270 nan 0.000 0.418 123 A N -0.666 122.122 122.820 -0.054 0.000 2.204 123 A HA -0.237 4.081 4.320 -0.003 0.000 0.220 123 A C 2.150 179.713 177.584 -0.035 0.000 1.165 123 A CA 1.975 53.985 52.037 -0.045 0.000 0.671 123 A CB -1.209 17.758 19.000 -0.056 0.000 0.792 123 A HN 0.553 nan 8.150 nan 0.000 0.473 124 T N -2.156 112.376 114.554 -0.038 0.000 2.720 124 T HA 0.140 4.489 4.350 -0.003 0.000 0.268 124 T C 1.554 176.249 174.700 -0.009 0.000 1.037 124 T CA 2.748 64.836 62.100 -0.020 0.000 1.144 124 T CB -0.265 68.593 68.868 -0.016 0.000 0.864 124 T HN 1.442 nan 8.240 nan 0.000 0.444 125 G N 0.437 109.231 108.800 -0.010 0.000 2.909 125 G HA2 -0.113 3.846 3.960 -0.003 0.000 0.198 125 G HA3 -0.113 3.846 3.960 -0.003 0.000 0.198 125 G C 0.040 174.938 174.900 -0.003 0.000 1.124 125 G CA 0.087 45.184 45.100 -0.005 0.000 0.796 125 G HN 0.525 nan 8.290 nan 0.000 0.489 126 E N 1.270 121.470 120.200 -0.001 0.000 2.435 126 E HA 0.399 4.748 4.350 -0.003 0.000 0.254 126 E C -0.063 176.537 176.600 -0.000 0.000 1.289 126 E CA 0.338 56.739 56.400 0.001 0.000 0.983 126 E CB -0.118 29.584 29.700 0.004 0.000 1.010 126 E HN 0.212 nan 8.360 nan 0.000 0.509 127 T N 1.378 115.933 114.554 0.002 0.000 2.729 127 T HA 0.336 4.684 4.350 -0.003 0.000 0.296 127 T C 0.528 175.229 174.700 0.003 0.000 0.928 127 T CA -0.290 61.811 62.100 0.001 0.000 1.045 127 T CB -0.099 68.770 68.868 0.002 0.000 0.902 127 T HN 0.186 nan 8.240 nan 0.000 0.500 128 I N 4.799 125.369 120.570 0.001 0.000 2.256 128 I HA 0.132 4.300 4.170 -0.003 0.000 0.294 128 I C 1.427 177.547 176.117 0.005 0.000 1.127 128 I CA -0.660 60.642 61.300 0.004 0.000 1.247 128 I CB 0.010 38.010 38.000 -0.000 0.000 1.460 128 I HN 0.647 nan 8.210 nan 0.000 0.511 129 T N 0.948 115.507 114.554 0.008 0.000 2.926 129 T HA 0.100 4.448 4.350 -0.003 0.000 0.307 129 T C 0.977 175.683 174.700 0.010 0.000 1.059 129 T CA -0.448 61.657 62.100 0.008 0.000 1.122 129 T CB 1.061 69.935 68.868 0.010 0.000 0.972 129 T HN 0.583 nan 8.240 nan 0.000 0.545 130 E N 0.926 121.130 120.200 0.008 0.000 2.463 130 E HA -0.130 4.218 4.350 -0.003 0.000 0.201 130 E C 1.108 177.715 176.600 0.012 0.000 1.045 130 E CA 0.648 57.053 56.400 0.008 0.000 0.872 130 E CB 0.067 29.770 29.700 0.005 0.000 0.797 130 E HN 0.633 nan 8.360 nan 0.000 0.538 131 D N 0.757 121.166 120.400 0.015 0.000 2.197 131 D HA -0.088 4.551 4.640 -0.003 0.000 0.212 131 D C 1.391 177.707 176.300 0.027 0.000 0.963 131 D CA 0.628 54.639 54.000 0.019 0.000 0.864 131 D CB -0.020 40.791 40.800 0.018 0.000 1.009 131 D HN 0.036 nan 8.370 nan 0.000 0.479 132 D N 1.102 121.519 120.400 0.028 0.000 2.126 132 D HA -0.155 4.483 4.640 -0.003 0.000 0.190 132 D C 2.241 178.570 176.300 0.049 0.000 1.001 132 D CA 0.656 54.679 54.000 0.040 0.000 0.841 132 D CB -0.430 40.390 40.800 0.035 0.000 0.949 132 D HN 0.256 nan 8.370 nan 0.000 0.446 133 I N 1.041 121.632 120.570 0.035 0.000 2.053 133 I HA -0.308 3.861 4.170 -0.003 0.000 0.236 133 I C 2.215 178.352 176.117 0.033 0.000 1.038 133 I CA 1.556 62.875 61.300 0.031 0.000 1.304 133 I CB -0.427 37.581 38.000 0.015 0.000 1.023 133 I HN 0.044 nan 8.210 nan 0.000 0.395 134 E N 0.175 120.389 120.200 0.025 0.000 2.333 134 E HA -0.190 4.158 4.350 -0.003 0.000 0.198 134 E C 1.993 178.613 176.600 0.033 0.000 1.007 134 E CA 0.691 57.104 56.400 0.022 0.000 0.845 134 E CB 0.002 29.711 29.700 0.016 0.000 0.766 134 E HN 0.475 nan 8.360 nan 0.000 0.507 135 E N 0.610 120.838 120.200 0.047 0.000 2.030 135 E HA -0.054 4.294 4.350 -0.003 0.000 0.189 135 E C 2.322 178.982 176.600 0.100 0.000 0.974 135 E CA 0.434 56.871 56.400 0.062 0.000 0.807 135 E CB -0.300 29.434 29.700 0.057 0.000 0.771 135 E HN 0.220 nan 8.360 nan 0.000 0.451 136 L N 0.833 122.136 121.223 0.133 0.000 1.990 136 L HA -0.241 4.097 4.340 -0.003 0.000 0.213 136 L C 2.697 179.673 176.870 0.177 0.000 1.072 136 L CA 1.542 56.533 54.840 0.251 0.000 0.755 136 L CB -0.657 41.572 42.059 0.284 0.000 0.889 136 L HN 0.178 nan 8.230 nan 0.000 0.432 137 M N 0.084 119.721 119.600 0.061 0.000 2.088 137 M HA -0.253 4.226 4.480 -0.003 0.000 0.256 137 M C 2.102 178.379 176.300 -0.037 0.000 1.071 137 M CA 1.917 57.197 55.300 -0.034 0.000 1.097 137 M CB -0.434 32.159 32.600 -0.012 0.000 1.315 137 M HN -0.048 nan 8.290 nan 0.000 0.406 138 K N -0.130 120.282 120.400 0.019 0.000 2.288 138 K HA -0.087 4.232 4.320 -0.003 0.000 0.201 138 K C 1.765 178.400 176.600 0.058 0.000 1.048 138 K CA 1.201 57.504 56.287 0.027 0.000 0.956 138 K CB -0.820 31.699 32.500 0.032 0.000 0.746 138 K HN 0.597 nan 8.250 nan 0.000 0.461 139 D N 0.048 120.520 120.400 0.121 0.000 2.348 139 D HA -0.061 4.578 4.640 -0.003 0.000 0.216 139 D C 1.316 177.771 176.300 0.259 0.000 0.970 139 D CA 0.763 54.879 54.000 0.194 0.000 0.889 139 D CB 0.435 41.393 40.800 0.264 0.000 0.912 139 D HN 0.290 nan 8.370 nan 0.000 0.524 140 G N -0.581 108.267 108.800 0.081 0.000 2.834 140 G HA2 -0.076 3.883 3.960 -0.003 0.000 0.198 140 G HA3 -0.076 3.883 3.960 -0.003 0.000 0.198 140 G C 0.681 175.539 174.900 -0.070 0.000 1.070 140 G CA -0.205 44.843 45.100 -0.087 0.000 0.771 140 G HN 0.061 nan 8.290 nan 0.000 0.601 141 D N 1.294 121.647 120.400 -0.080 0.000 2.662 141 D HA 0.118 4.756 4.640 -0.003 0.000 0.228 141 D C 1.570 177.871 176.300 0.002 0.000 1.090 141 D CA -0.039 53.942 54.000 -0.032 0.000 1.118 141 D CB 0.344 41.125 40.800 -0.033 0.000 1.129 141 D HN 0.022 nan 8.370 nan 0.000 0.472 142 K N 1.204 121.614 120.400 0.017 0.000 2.002 142 K HA -0.128 4.190 4.320 -0.003 0.000 0.209 142 K C 1.535 178.148 176.600 0.022 0.000 1.048 142 K CA 0.921 57.223 56.287 0.026 0.000 0.930 142 K CB -0.411 32.109 32.500 0.033 0.000 0.714 142 K HN 0.425 nan 8.250 nan 0.000 0.438 143 N N 1.197 119.911 118.700 0.023 0.000 2.512 143 N HA -0.164 4.574 4.740 -0.003 0.000 0.183 143 N C -0.170 175.347 175.510 0.011 0.000 1.073 143 N CA 0.715 53.777 53.050 0.020 0.000 0.911 143 N CB -0.710 37.793 38.487 0.027 0.000 0.964 143 N HN 0.198 nan 8.380 nan 0.000 0.447 144 N N 0.575 119.280 118.700 0.008 0.000 2.725 144 N HA -0.181 4.558 4.740 -0.003 0.000 0.256 144 N C -1.565 173.940 175.510 -0.008 0.000 1.087 144 N CA 0.900 53.950 53.050 0.000 0.000 0.690 144 N CB -1.448 37.041 38.487 0.002 0.000 0.891 144 N HN 0.628 nan 8.380 nan 0.000 0.553 145 D N -0.170 120.222 120.400 -0.014 0.000 2.788 145 D HA 0.367 5.006 4.640 -0.003 0.000 0.289 145 D C 1.276 177.546 176.300 -0.049 0.000 1.340 145 D CA 0.171 54.151 54.000 -0.033 0.000 0.831 145 D CB -0.288 40.488 40.800 -0.041 0.000 1.103 145 D HN 0.628 nan 8.370 nan 0.000 0.476 146 G N 1.454 110.232 108.800 -0.035 0.000 2.200 146 G HA2 -0.348 3.610 3.960 -0.003 0.000 0.267 146 G HA3 -0.348 3.610 3.960 -0.003 0.000 0.267 146 G C 0.189 175.065 174.900 -0.041 0.000 0.993 146 G CA 0.763 45.840 45.100 -0.038 0.000 0.701 146 G HN 0.846 nan 8.290 nan 0.000 0.524 147 R N -1.428 119.052 120.500 -0.032 0.000 2.594 147 R HA 0.646 4.985 4.340 -0.003 0.000 0.265 147 R C -0.774 175.567 176.300 0.067 0.000 1.070 147 R CA -1.355 54.747 56.100 0.002 0.000 0.909 147 R CB 0.945 31.215 30.300 -0.049 0.000 1.243 147 R HN 0.136 nan 8.270 nan 0.000 0.455 148 I N 2.902 123.538 120.570 0.111 0.000 2.342 148 I HA 0.173 4.342 4.170 -0.003 0.000 0.291 148 I C 0.197 176.510 176.117 0.326 0.000 1.010 148 I CA -0.593 60.793 61.300 0.143 0.000 1.308 148 I CB 0.948 38.986 38.000 0.062 0.000 1.400 148 I HN 0.558 nan 8.210 nan 0.000 0.488 149 D N 3.888 124.460 120.400 0.285 0.000 2.289 149 D HA -0.074 4.565 4.640 -0.003 0.000 0.266 149 D C 0.654 177.039 176.300 0.141 0.000 1.243 149 D CA 0.062 54.225 54.000 0.272 0.000 1.019 149 D CB 0.494 41.400 40.800 0.177 0.000 1.126 149 D HN 0.542 nan 8.370 nan 0.000 0.541 150 Y N 0.550 120.691 120.300 -0.266 0.000 2.201 150 Y HA -0.101 4.447 4.550 -0.003 0.000 0.292 150 Y C 1.733 177.491 175.900 -0.236 0.000 1.119 150 Y CA 1.562 59.250 58.100 -0.686 0.000 1.127 150 Y CB -0.106 37.955 38.460 -0.665 0.000 1.019 150 Y HN 0.168 nan 8.280 nan 0.000 0.514 151 D N 0.434 120.722 120.400 -0.188 0.000 2.097 151 D HA -0.190 4.449 4.640 -0.003 0.000 0.195 151 D C 1.890 178.118 176.300 -0.120 0.000 0.989 151 D CA 1.801 55.695 54.000 -0.178 0.000 0.827 151 D CB -0.163 40.629 40.800 -0.014 0.000 0.966 151 D HN 0.584 nan 8.370 nan 0.000 0.456 152 E N 0.009 120.203 120.200 -0.010 0.000 2.051 152 E HA -0.166 4.183 4.350 -0.003 0.000 0.192 152 E C 1.983 178.641 176.600 0.098 0.000 0.991 152 E CA 0.432 56.861 56.400 0.048 0.000 0.799 152 E CB -0.223 29.522 29.700 0.075 0.000 0.748 152 E HN 0.168 nan 8.360 nan 0.000 0.449 153 F N 1.581 121.513 119.950 -0.030 0.000 2.154 153 F HA -0.219 4.307 4.527 -0.002 0.000 0.301 153 F C 1.760 177.570 175.800 0.016 0.000 1.087 153 F CA 1.306 59.343 58.000 0.063 0.000 1.274 153 F CB -0.200 38.873 39.000 0.121 0.000 1.009 153 F HN -0.068 nan 8.300 nan 0.000 0.485 154 L N -0.279 120.744 121.223 -0.333 0.000 2.007 154 L HA -0.158 4.180 4.340 -0.003 0.000 0.205 154 L C 2.377 179.094 176.870 -0.254 0.000 1.073 154 L CA 1.723 56.310 54.840 -0.421 0.000 0.744 154 L CB -0.910 40.891 42.059 -0.429 0.000 0.898 154 L HN -0.016 nan 8.230 nan 0.000 0.435 155 E N -0.079 120.039 120.200 -0.137 0.000 2.396 155 E HA -0.261 4.087 4.350 -0.003 0.000 0.200 155 E C 1.761 178.353 176.600 -0.013 0.000 1.023 155 E CA 0.958 57.317 56.400 -0.068 0.000 0.857 155 E CB -0.208 29.479 29.700 -0.021 0.000 0.775 155 E HN 0.431 nan 8.360 nan 0.000 0.525 156 F N -0.857 118.980 119.950 -0.188 0.000 2.664 156 F HA 0.099 4.625 4.527 -0.003 0.000 0.296 156 F C 1.339 177.013 175.800 -0.209 0.000 1.125 156 F CA 0.402 58.312 58.000 -0.149 0.000 1.444 156 F CB 0.428 39.383 39.000 -0.075 0.000 1.114 156 F HN 0.045 nan 8.300 nan 0.000 0.576 157 M N 1.028 120.391 119.600 -0.395 0.000 2.347 157 M HA 0.122 4.600 4.480 -0.003 0.000 0.324 157 M C -0.082 176.024 176.300 -0.323 0.000 1.028 157 M CA 0.039 55.062 55.300 -0.462 0.000 0.988 157 M CB -0.250 32.015 32.600 -0.558 0.000 1.528 157 M HN -0.024 nan 8.290 nan 0.000 0.550 158 K N 0.925 121.169 120.400 -0.261 0.000 2.405 158 K HA 0.263 4.582 4.320 -0.003 0.000 0.276 158 K C 1.027 177.504 176.600 -0.205 0.000 1.099 158 K CA 1.102 57.269 56.287 -0.199 0.000 1.120 158 K CB -0.265 32.142 32.500 -0.156 0.000 0.877 158 K HN 0.360 nan 8.250 nan 0.000 0.472 159 G N 1.746 110.440 108.800 -0.176 0.000 2.279 159 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.223 159 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.223 159 G C 0.129 174.935 174.900 -0.157 0.000 1.015 159 G CA -0.155 44.843 45.100 -0.170 0.000 0.621 159 G HN 0.551 nan 8.290 nan 0.000 0.506 160 V N 1.983 121.789 119.914 -0.180 0.000 2.763 160 V HA 0.373 4.491 4.120 -0.003 0.000 0.306 160 V C 0.913 176.946 176.094 -0.103 0.000 1.059 160 V CA 0.438 62.648 62.300 -0.149 0.000 1.138 160 V CB 1.200 32.915 31.823 -0.179 0.000 0.940 160 V HN 0.491 nan 8.190 nan 0.000 0.489 161 E N 0.000 120.159 120.200 -0.068 0.000 2.725 161 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 161 E CA 0.000 56.375 56.400 -0.042 0.000 0.976 161 E CB 0.000 29.682 29.700 -0.030 0.000 0.812 161 E HN 0.000 nan 8.360 nan 0.000 0.440