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 2cxx_1_C DATA FIRST_RESID 2 DATA SEQUENCE ATIIFAGRSN VGKSTLIYRL TGKKVRXXXX XGVTRKIIEI EWKNHKIIDX DATA SEQUENCE PGFGFXXGLP KEVQERIKDE IVHFIEDNAK NIDVAVLVVD GKAAPEIIKR DATA SEQUENCE WEKRGEIPID VEFYQFLREL DIPTIVAVNK LDKIKNVQEV INFLAEKFEV DATA SEQUENCE PLSEIDKVFI PISAKFGDNI ERLKNRIFEV IRER 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.734 177.584 0.250 0.000 1.274 2 A CA 0.000 52.214 52.037 0.295 0.000 0.836 2 A CB 0.000 19.131 19.000 0.219 0.000 0.831 3 T N 1.252 115.904 114.554 0.162 0.000 2.767 3 T HA 0.633 4.981 4.350 -0.004 0.000 0.284 3 T C -0.435 174.355 174.700 0.150 0.000 0.973 3 T CA 0.157 62.351 62.100 0.157 0.000 0.996 3 T CB 0.092 69.041 68.868 0.135 0.000 0.927 3 T HN 0.432 nan 8.240 nan 0.000 0.456 4 I N 4.924 125.599 120.570 0.176 0.000 2.418 4 I HA 0.476 4.643 4.170 -0.004 0.000 0.287 4 I C 0.084 176.343 176.117 0.236 0.000 1.008 4 I CA -1.108 60.316 61.300 0.207 0.000 1.104 4 I CB 1.578 39.736 38.000 0.263 0.000 1.264 4 I HN 0.590 nan 8.210 nan 0.000 0.438 5 I N 1.887 122.619 120.570 0.269 0.000 2.428 5 I HA 0.565 4.732 4.170 -0.004 0.000 0.296 5 I C -1.278 175.123 176.117 0.473 0.000 0.985 5 I CA -0.299 61.183 61.300 0.303 0.000 1.260 5 I CB 1.235 39.406 38.000 0.285 0.000 1.389 5 I HN 0.210 nan 8.210 nan 0.000 0.484 6 F N 4.032 124.002 119.950 0.034 0.000 2.458 6 F HA 0.844 5.369 4.527 -0.005 0.000 0.336 6 F C 0.327 176.106 175.800 -0.035 0.000 1.114 6 F CA -1.022 56.977 58.000 -0.001 0.000 0.987 6 F CB 1.857 40.824 39.000 -0.055 0.000 1.130 6 F HN 0.775 nan 8.300 nan 0.000 0.458 7 A N 1.522 124.387 122.820 0.075 0.000 2.587 7 A HA 0.973 5.291 4.320 -0.004 0.000 0.293 7 A C -0.630 176.848 177.584 -0.177 0.000 1.087 7 A CA -0.193 51.748 52.037 -0.159 0.000 0.692 7 A CB 1.935 20.843 19.000 -0.152 0.000 1.291 7 A HN 1.263 nan 8.150 nan 0.000 0.407 8 G N 0.068 108.627 108.800 -0.401 0.000 2.355 8 G HA2 0.499 4.457 3.960 -0.004 0.000 0.296 8 G HA3 0.499 4.457 3.960 -0.004 0.000 0.296 8 G C -1.205 173.614 174.900 -0.135 0.000 1.507 8 G CA -1.067 43.958 45.100 -0.125 0.000 0.823 8 G HN 0.816 nan 8.290 nan 0.000 0.569 9 R N 0.230 120.777 120.500 0.078 0.000 2.734 9 R HA 0.434 4.771 4.340 -0.004 0.000 0.266 9 R C 0.800 177.098 176.300 -0.002 0.000 1.044 9 R CA -0.061 56.089 56.100 0.084 0.000 1.128 9 R CB 0.423 30.776 30.300 0.088 0.000 1.010 9 R HN 0.422 nan 8.270 nan 0.000 0.461 10 S N 1.635 117.337 115.700 0.003 0.000 2.563 10 S HA -0.049 4.419 4.470 -0.004 0.000 0.284 10 S C 0.938 175.543 174.600 0.008 0.000 1.331 10 S CA 0.380 58.567 58.200 -0.021 0.000 1.047 10 S CB 0.255 63.439 63.200 -0.027 0.000 0.859 10 S HN 0.876 nan 8.310 nan 0.000 0.514 11 N N -0.347 118.349 118.700 -0.008 0.000 2.909 11 N HA -0.186 4.552 4.740 -0.004 0.000 0.242 11 N C 0.560 176.076 175.510 0.010 0.000 0.975 11 N CA 1.092 54.145 53.050 0.006 0.000 0.921 11 N CB -1.646 36.860 38.487 0.032 0.000 1.112 11 N HN 0.471 nan 8.380 nan 0.000 0.581 12 V N -3.779 116.139 119.914 0.005 0.000 3.129 12 V HA 0.528 4.645 4.120 -0.004 0.000 0.259 12 V C 1.701 177.797 176.094 0.003 0.000 1.116 12 V CA 1.393 63.700 62.300 0.012 0.000 1.127 12 V CB -0.038 31.797 31.823 0.020 0.000 0.742 12 V HN 0.823 nan 8.190 nan 0.000 0.474 13 G N 0.438 109.234 108.800 -0.007 0.000 2.148 13 G HA2 -0.236 3.722 3.960 -0.004 0.000 0.157 13 G HA3 -0.236 3.722 3.960 -0.004 0.000 0.157 13 G C 0.654 175.554 174.900 0.000 0.000 1.012 13 G CA 0.375 45.471 45.100 -0.007 0.000 0.677 13 G HN 0.555 nan 8.290 nan 0.000 0.506 14 K N 1.149 121.548 120.400 -0.002 0.000 2.026 14 K HA -0.061 4.257 4.320 -0.004 0.000 0.208 14 K C 2.849 179.486 176.600 0.061 0.000 1.048 14 K CA 2.307 58.613 56.287 0.033 0.000 0.929 14 K CB -0.217 32.291 32.500 0.014 0.000 0.713 14 K HN 0.618 nan 8.250 nan 0.000 0.439 15 S N -0.627 115.083 115.700 0.017 0.000 2.402 15 S HA -0.111 4.356 4.470 -0.004 0.000 0.229 15 S C 1.873 176.501 174.600 0.045 0.000 1.021 15 S CA 1.617 59.825 58.200 0.013 0.000 0.974 15 S CB -0.578 62.607 63.200 -0.025 0.000 0.800 15 S HN 0.314 nan 8.310 nan 0.000 0.484 16 T N 2.791 117.366 114.554 0.036 0.000 2.746 16 T HA 0.029 4.377 4.350 -0.004 0.000 0.267 16 T C 1.654 176.422 174.700 0.113 0.000 1.039 16 T CA 1.337 63.482 62.100 0.075 0.000 1.142 16 T CB -0.580 68.298 68.868 0.017 0.000 0.866 16 T HN 0.339 nan 8.240 nan 0.000 0.444 17 L N 1.158 122.425 121.223 0.073 0.000 2.017 17 L HA 0.056 4.394 4.340 -0.004 0.000 0.208 17 L C 2.124 179.033 176.870 0.064 0.000 1.073 17 L CA 1.522 56.401 54.840 0.066 0.000 0.745 17 L CB -0.692 41.402 42.059 0.059 0.000 0.894 17 L HN 0.262 nan 8.230 nan 0.000 0.432 18 I N -1.452 119.167 120.570 0.082 0.000 2.286 18 I HA -0.332 3.835 4.170 -0.004 0.000 0.248 18 I C 2.400 178.494 176.117 -0.038 0.000 1.115 18 I CA 1.592 62.864 61.300 -0.048 0.000 1.392 18 I CB -0.464 37.488 38.000 -0.080 0.000 1.065 18 I HN 0.401 nan 8.210 nan 0.000 0.418 19 Y N 1.982 122.240 120.300 -0.071 0.000 2.224 19 Y HA -0.284 4.264 4.550 -0.004 0.000 0.289 19 Y C 2.609 178.482 175.900 -0.044 0.000 1.146 19 Y CA 1.677 59.744 58.100 -0.056 0.000 1.182 19 Y CB -0.339 38.093 38.460 -0.046 0.000 0.983 19 Y HN -0.019 nan 8.280 nan 0.000 0.524 20 R N 0.640 121.037 120.500 -0.172 0.000 2.081 20 R HA -0.124 4.214 4.340 -0.004 0.000 0.235 20 R C 1.978 178.154 176.300 -0.206 0.000 1.131 20 R CA 2.241 58.197 56.100 -0.239 0.000 0.960 20 R CB -0.882 29.375 30.300 -0.072 0.000 0.856 20 R HN 0.526 nan 8.270 nan 0.000 0.436 21 L N -0.665 120.443 121.223 -0.193 0.000 2.131 21 L HA 0.012 4.349 4.340 -0.004 0.000 0.206 21 L C 2.034 178.836 176.870 -0.112 0.000 1.087 21 L CA 1.692 56.404 54.840 -0.213 0.000 0.767 21 L CB -0.434 41.225 42.059 -0.666 0.000 0.917 21 L HN 0.470 nan 8.230 nan 0.000 0.441 22 T N -5.007 109.453 114.554 -0.156 0.000 2.985 22 T HA 0.264 4.611 4.350 -0.004 0.000 0.254 22 T C 1.449 176.137 174.700 -0.020 0.000 1.021 22 T CA 0.483 62.571 62.100 -0.020 0.000 0.957 22 T CB 0.896 69.737 68.868 -0.044 0.000 1.047 22 T HN 0.383 nan 8.240 nan 0.000 0.511 23 G N 1.666 110.383 108.800 -0.139 0.000 2.168 23 G HA2 -0.259 3.698 3.960 -0.004 0.000 0.263 23 G HA3 -0.259 3.698 3.960 -0.004 0.000 0.263 23 G C -0.104 174.864 174.900 0.113 0.000 0.977 23 G CA 0.495 45.513 45.100 -0.137 0.000 0.659 23 G HN 0.697 nan 8.290 nan 0.000 0.533 24 K N -0.009 120.471 120.400 0.133 0.000 2.207 24 K HA 0.512 4.829 4.320 -0.004 0.000 0.255 24 K C -0.223 176.474 176.600 0.162 0.000 0.941 24 K CA -0.781 55.590 56.287 0.141 0.000 0.825 24 K CB 1.598 34.132 32.500 0.058 0.000 1.119 24 K HN 0.077 nan 8.250 nan 0.000 0.430 25 K N 2.365 122.819 120.400 0.090 0.000 2.299 25 K HA 0.126 4.443 4.320 -0.004 0.000 0.268 25 K C 0.796 177.389 176.600 -0.011 0.000 1.075 25 K CA -0.290 56.004 56.287 0.011 0.000 0.936 25 K CB 1.099 33.556 32.500 -0.072 0.000 1.228 25 K HN 0.312 nan 8.250 nan 0.000 0.454 26 V N 2.578 122.481 119.914 -0.018 0.000 2.358 26 V HA -0.167 3.951 4.120 -0.004 0.000 0.246 26 V C 1.122 177.190 176.094 -0.044 0.000 1.047 26 V CA 1.342 63.621 62.300 -0.035 0.000 1.035 26 V CB -0.493 31.299 31.823 -0.052 0.000 0.658 26 V HN 0.624 nan 8.190 nan 0.000 0.452 34 V N -0.180 119.710 119.914 -0.040 0.000 3.542 34 V HA 0.261 4.378 4.120 -0.004 0.000 0.296 34 V C 2.054 178.113 176.094 -0.058 0.000 1.364 34 V CA 1.488 63.759 62.300 -0.048 0.000 1.118 34 V CB -0.473 31.322 31.823 -0.047 0.000 0.972 34 V HN 0.285 nan 8.190 nan 0.000 0.430 35 T N -1.577 112.944 114.554 -0.056 0.000 2.985 35 T HA 0.026 4.373 4.350 -0.004 0.000 0.266 35 T C 1.639 176.296 174.700 -0.072 0.000 1.076 35 T CA 0.584 62.645 62.100 -0.064 0.000 1.135 35 T CB -0.209 68.622 68.868 -0.061 0.000 0.890 35 T HN 0.439 nan 8.240 nan 0.000 0.480 36 R N 0.981 121.443 120.500 -0.063 0.000 2.427 36 R HA 0.411 4.748 4.340 -0.004 0.000 0.262 36 R C -0.074 176.188 176.300 -0.063 0.000 0.943 36 R CA -0.084 55.979 56.100 -0.062 0.000 1.081 36 R CB 0.076 30.349 30.300 -0.045 0.000 1.166 36 R HN 0.333 nan 8.270 nan 0.000 0.534 37 K N 0.703 121.060 120.400 -0.073 0.000 2.295 37 K HA 0.467 4.784 4.320 -0.004 0.000 0.239 37 K C 0.368 176.899 176.600 -0.116 0.000 0.991 37 K CA -0.988 55.251 56.287 -0.080 0.000 0.845 37 K CB 1.858 34.319 32.500 -0.064 0.000 1.197 37 K HN -0.105 nan 8.250 nan 0.000 0.441 38 I N 2.295 122.776 120.570 -0.149 0.000 2.529 38 I HA 0.184 4.352 4.170 -0.004 0.000 0.284 38 I C 0.198 176.214 176.117 -0.168 0.000 1.082 38 I CA -0.053 61.114 61.300 -0.220 0.000 1.406 38 I CB 0.326 38.090 38.000 -0.392 0.000 1.405 38 I HN 0.232 nan 8.210 nan 0.000 0.548 39 I N 6.108 126.587 120.570 -0.152 0.000 2.498 39 I HA 0.301 4.468 4.170 -0.004 0.000 0.290 39 I C -0.456 175.598 176.117 -0.105 0.000 1.032 39 I CA -0.658 60.576 61.300 -0.109 0.000 1.073 39 I CB 1.905 39.849 38.000 -0.094 0.000 1.251 39 I HN 0.550 nan 8.210 nan 0.000 0.426 40 E N 6.614 126.772 120.200 -0.071 0.000 2.191 40 E HA 0.637 4.984 4.350 -0.004 0.000 0.278 40 E C -1.143 175.435 176.600 -0.036 0.000 0.972 40 E CA -0.631 55.741 56.400 -0.045 0.000 0.804 40 E CB 2.567 32.262 29.700 -0.008 0.000 1.110 40 E HN 0.374 nan 8.360 nan 0.000 0.394 41 I N 2.377 122.924 120.570 -0.037 0.000 2.499 41 I HA 0.144 4.311 4.170 -0.004 0.000 0.288 41 I C -0.211 175.933 176.117 0.044 0.000 1.048 41 I CA -0.843 60.446 61.300 -0.018 0.000 1.062 41 I CB 1.794 39.749 38.000 -0.074 0.000 1.238 41 I HN 0.247 nan 8.210 nan 0.000 0.426 42 E N 4.655 124.897 120.200 0.070 0.000 2.289 42 E HA 0.170 4.518 4.350 -0.004 0.000 0.278 42 E C -1.454 175.268 176.600 0.203 0.000 1.032 42 E CA -0.206 56.260 56.400 0.110 0.000 0.854 42 E CB 1.665 31.401 29.700 0.059 0.000 1.046 42 E HN 0.533 nan 8.360 nan 0.000 0.409 43 W N 4.972 126.277 121.300 0.009 0.000 2.802 43 W HA 0.228 4.887 4.660 -0.002 0.000 0.331 43 W C -0.034 176.505 176.519 0.034 0.000 1.021 43 W CA -0.580 56.784 57.345 0.031 0.000 1.259 43 W CB 0.416 29.908 29.460 0.053 0.000 1.323 43 W HN 0.550 nan 8.180 nan 0.000 0.432 44 K N 1.864 122.044 120.400 -0.366 0.000 1.941 44 K HA -0.336 3.981 4.320 -0.004 0.000 0.187 44 K C 0.701 177.051 176.600 -0.415 0.000 1.490 44 K CA 1.922 57.898 56.287 -0.518 0.000 0.446 44 K CB -1.091 30.886 32.500 -0.872 0.000 0.688 44 K HN 0.679 nan 8.250 nan 0.000 0.803 45 N N 2.327 120.634 118.700 -0.655 0.000 2.295 45 N HA 0.026 4.764 4.740 -0.004 0.000 0.221 45 N C -0.495 174.702 175.510 -0.521 0.000 1.129 45 N CA 0.364 53.101 53.050 -0.521 0.000 0.836 45 N CB -0.051 38.155 38.487 -0.468 0.000 1.040 45 N HN 0.316 nan 8.380 nan 0.000 0.494 46 H N 0.128 119.185 119.070 -0.022 0.000 2.710 46 H HA 0.437 4.991 4.556 -0.004 0.000 0.361 46 H C -0.618 174.794 175.328 0.140 0.000 1.175 46 H CA -0.649 55.457 56.048 0.097 0.000 1.206 46 H CB 2.073 31.964 29.762 0.216 0.000 1.750 46 H HN 0.004 nan 8.280 nan 0.000 0.553 47 K N 2.043 122.610 120.400 0.279 0.000 2.450 47 K HA 0.366 4.684 4.320 -0.004 0.000 0.257 47 K C -0.911 175.780 176.600 0.152 0.000 0.953 47 K CA -0.490 55.903 56.287 0.176 0.000 0.844 47 K CB 0.763 33.340 32.500 0.129 0.000 1.103 47 K HN 0.479 nan 8.250 nan 0.000 0.429 48 I N 6.245 126.854 120.570 0.065 0.000 2.325 48 I HA 0.222 4.389 4.170 -0.004 0.000 0.291 48 I C 0.038 176.092 176.117 -0.105 0.000 1.019 48 I CA -0.543 60.690 61.300 -0.113 0.000 1.302 48 I CB 0.962 38.705 38.000 -0.429 0.000 1.401 48 I HN 0.457 nan 8.210 nan 0.000 0.485 49 I N 5.983 126.527 120.570 -0.042 0.000 2.307 49 I HA 0.186 4.353 4.170 -0.004 0.000 0.287 49 I C -0.033 176.048 176.117 -0.059 0.000 1.054 49 I CA -0.326 60.954 61.300 -0.034 0.000 1.218 49 I CB 0.788 38.827 38.000 0.065 0.000 1.398 49 I HN 0.553 nan 8.210 nan 0.000 0.475 53 G N 0.484 109.110 108.800 -0.291 0.000 2.491 53 G HA2 0.446 4.403 3.960 -0.004 0.000 0.238 53 G HA3 0.446 4.403 3.960 -0.004 0.000 0.238 53 G C -0.263 174.473 174.900 -0.272 0.000 1.277 53 G CA -0.238 44.666 45.100 -0.328 0.000 0.851 53 G HN 0.309 nan 8.290 nan 0.000 0.573 54 F N 0.803 120.684 119.950 -0.115 0.000 2.370 54 F HA 0.539 5.063 4.527 -0.005 0.000 0.319 54 F C 1.334 177.109 175.800 -0.040 0.000 1.129 54 F CA 0.656 58.594 58.000 -0.103 0.000 1.109 54 F CB 1.199 40.106 39.000 -0.156 0.000 1.262 54 F HN 1.006 nan 8.300 nan 0.000 0.534 55 G N 1.031 109.978 108.800 0.245 0.000 2.642 55 G HA2 -0.297 3.661 3.960 -0.004 0.000 0.231 55 G HA3 -0.297 3.661 3.960 -0.004 0.000 0.231 55 G C -0.764 174.256 174.900 0.199 0.000 1.338 55 G CA -0.354 44.876 45.100 0.216 0.000 0.883 55 G HN 0.769 nan 8.290 nan 0.000 0.570 60 L N 2.659 123.798 121.223 -0.140 0.000 2.265 60 L HA 0.549 4.886 4.340 -0.004 0.000 0.289 60 L C -2.183 174.658 176.870 -0.047 0.000 1.033 60 L CA -1.371 53.408 54.840 -0.101 0.000 0.814 60 L CB 1.128 43.104 42.059 -0.140 0.000 1.203 60 L HN -0.118 nan 8.230 nan 0.000 0.423 61 P HA 0.070 nan 4.420 nan 0.000 0.267 61 P C 0.481 177.797 177.300 0.026 0.000 1.200 61 P CA -0.049 63.058 63.100 0.013 0.000 0.772 61 P CB 0.710 32.415 31.700 0.009 0.000 0.855 62 K N 2.688 123.116 120.400 0.047 0.000 2.097 62 K HA -0.165 4.152 4.320 -0.004 0.000 0.206 62 K C 1.222 177.849 176.600 0.045 0.000 1.049 62 K CA 1.259 57.581 56.287 0.059 0.000 0.933 62 K CB 0.069 32.608 32.500 0.065 0.000 0.717 62 K HN 0.403 nan 8.250 nan 0.000 0.442 63 E N 0.599 120.819 120.200 0.033 0.000 2.268 63 E HA -0.109 4.238 4.350 -0.004 0.000 0.195 63 E C 2.067 178.683 176.600 0.027 0.000 0.995 63 E CA 0.811 57.228 56.400 0.029 0.000 0.836 63 E CB -0.224 29.489 29.700 0.023 0.000 0.763 63 E HN 0.199 nan 8.360 nan 0.000 0.491 64 V N 1.554 121.481 119.914 0.023 0.000 2.379 64 V HA -0.205 3.912 4.120 -0.004 0.000 0.243 64 V C 2.717 178.825 176.094 0.024 0.000 1.035 64 V CA 1.623 63.933 62.300 0.017 0.000 1.035 64 V CB -0.629 31.196 31.823 0.004 0.000 0.673 64 V HN 0.207 nan 8.190 nan 0.000 0.457 65 Q N 0.308 120.125 119.800 0.028 0.000 2.112 65 Q HA -0.300 4.038 4.340 -0.004 0.000 0.206 65 Q C 2.190 178.225 176.000 0.058 0.000 0.987 65 Q CA 2.394 58.223 55.803 0.044 0.000 0.858 65 Q CB -0.072 28.703 28.738 0.060 0.000 0.905 65 Q HN 0.735 nan 8.270 nan 0.000 0.420 66 E N -0.037 120.194 120.200 0.052 0.000 2.051 66 E HA -0.213 4.134 4.350 -0.004 0.000 0.192 66 E C 2.128 178.758 176.600 0.050 0.000 0.991 66 E CA 1.067 57.496 56.400 0.048 0.000 0.799 66 E CB -0.189 29.536 29.700 0.041 0.000 0.748 66 E HN 0.271 nan 8.360 nan 0.000 0.449 67 R N 0.915 121.443 120.500 0.047 0.000 2.127 67 R HA -0.154 4.183 4.340 -0.004 0.000 0.238 67 R C 2.169 178.508 176.300 0.065 0.000 1.134 67 R CA 1.154 57.287 56.100 0.054 0.000 0.975 67 R CB -0.176 30.149 30.300 0.041 0.000 0.865 67 R HN 0.190 nan 8.270 nan 0.000 0.447 68 I N 0.727 121.331 120.570 0.056 0.000 2.286 68 I HA -0.250 3.918 4.170 -0.004 0.000 0.245 68 I C 2.608 178.783 176.117 0.096 0.000 1.104 68 I CA 1.227 62.562 61.300 0.059 0.000 1.397 68 I CB -0.271 37.750 38.000 0.034 0.000 1.072 68 I HN 0.246 nan 8.210 nan 0.000 0.417 69 K N 1.041 121.503 120.400 0.103 0.000 2.026 69 K HA -0.231 4.087 4.320 -0.004 0.000 0.208 69 K C 1.634 178.278 176.600 0.073 0.000 1.048 69 K CA 2.006 58.360 56.287 0.111 0.000 0.929 69 K CB -0.066 32.462 32.500 0.047 0.000 0.713 69 K HN 0.205 nan 8.250 nan 0.000 0.439 70 D N 0.875 121.314 120.400 0.064 0.000 2.144 70 D HA -0.148 4.490 4.640 -0.004 0.000 0.199 70 D C 1.734 178.146 176.300 0.186 0.000 0.984 70 D CA 1.174 55.220 54.000 0.076 0.000 0.834 70 D CB -0.087 40.781 40.800 0.113 0.000 0.955 70 D HN 0.436 nan 8.370 nan 0.000 0.465 71 E N 0.231 120.542 120.200 0.185 0.000 2.110 71 E HA -0.095 4.252 4.350 -0.004 0.000 0.193 71 E C 2.342 179.096 176.600 0.258 0.000 0.988 71 E CA 0.423 56.953 56.400 0.217 0.000 0.804 71 E CB 0.040 29.820 29.700 0.134 0.000 0.745 71 E HN 0.312 nan 8.360 nan 0.000 0.458 72 I N 0.551 121.251 120.570 0.216 0.000 2.163 72 I HA -0.250 3.917 4.170 -0.004 0.000 0.240 72 I C 2.381 178.718 176.117 0.366 0.000 1.081 72 I CA 0.764 62.234 61.300 0.283 0.000 1.353 72 I CB -0.275 37.896 38.000 0.286 0.000 1.054 72 I HN -0.007 nan 8.210 nan 0.000 0.407 73 V N 0.560 120.598 119.914 0.208 0.000 2.255 73 V HA -0.341 3.777 4.120 -0.004 0.000 0.247 73 V C 2.550 178.759 176.094 0.192 0.000 1.051 73 V CA 1.985 64.329 62.300 0.074 0.000 1.018 73 V CB -0.970 30.669 31.823 -0.306 0.000 0.641 73 V HN 0.429 nan 8.190 nan 0.000 0.445 74 H N -1.442 117.740 119.070 0.187 0.000 2.352 74 H HA -0.180 4.373 4.556 -0.005 0.000 0.299 74 H C 2.156 177.594 175.328 0.183 0.000 1.097 74 H CA 2.192 58.338 56.048 0.163 0.000 1.311 74 H CB -0.409 29.427 29.762 0.124 0.000 1.377 74 H HN 0.506 nan 8.280 nan 0.000 0.504 75 F N 1.126 121.228 119.950 0.253 0.000 2.134 75 F HA -0.148 4.376 4.527 -0.005 0.000 0.299 75 F C 2.388 178.299 175.800 0.185 0.000 1.097 75 F CA 1.059 59.170 58.000 0.186 0.000 1.264 75 F CB -0.410 38.683 39.000 0.155 0.000 1.001 75 F HN -0.021 nan 8.300 nan 0.000 0.479 76 I N -0.031 120.759 120.570 0.368 0.000 2.353 76 I HA -0.208 3.960 4.170 -0.004 0.000 0.248 76 I C 2.211 178.370 176.117 0.070 0.000 1.119 76 I CA 1.219 62.673 61.300 0.256 0.000 1.417 76 I CB -0.502 37.776 38.000 0.463 0.000 1.078 76 I HN 0.174 nan 8.210 nan 0.000 0.421 77 E N 0.820 121.113 120.200 0.155 0.000 2.072 77 E HA -0.213 4.134 4.350 -0.004 0.000 0.191 77 E C 1.505 178.099 176.600 -0.011 0.000 0.985 77 E CA 1.256 57.698 56.400 0.071 0.000 0.801 77 E CB -0.023 29.769 29.700 0.152 0.000 0.750 77 E HN 0.431 nan 8.360 nan 0.000 0.452 78 D N 0.221 120.606 120.400 -0.025 0.000 2.269 78 D HA -0.058 4.579 4.640 -0.004 0.000 0.208 78 D C 0.986 177.178 176.300 -0.179 0.000 0.963 78 D CA 0.728 54.678 54.000 -0.083 0.000 0.864 78 D CB -0.066 40.691 40.800 -0.072 0.000 0.936 78 D HN 0.104 nan 8.370 nan 0.000 0.505 79 N N -0.187 118.344 118.700 -0.282 0.000 2.177 79 N HA 0.173 4.910 4.740 -0.004 0.000 0.218 79 N C 1.320 176.738 175.510 -0.154 0.000 1.182 79 N CA 0.065 52.941 53.050 -0.290 0.000 0.882 79 N CB 1.048 39.181 38.487 -0.590 0.000 1.052 79 N HN -0.008 nan 8.380 nan 0.000 0.519 80 A N 1.670 124.416 122.820 -0.122 0.000 1.927 80 A HA -0.224 4.094 4.320 -0.004 0.000 0.220 80 A C 2.223 179.760 177.584 -0.078 0.000 1.185 80 A CA 1.612 53.587 52.037 -0.103 0.000 0.639 80 A CB -0.272 18.651 19.000 -0.129 0.000 0.820 80 A HN 0.049 nan 8.150 nan 0.000 0.451 81 K N 0.021 120.380 120.400 -0.070 0.000 2.211 81 K HA -0.073 4.245 4.320 -0.004 0.000 0.204 81 K C 0.871 177.452 176.600 -0.032 0.000 1.047 81 K CA 1.472 57.730 56.287 -0.049 0.000 0.935 81 K CB -0.087 32.387 32.500 -0.043 0.000 0.728 81 K HN 0.533 nan 8.250 nan 0.000 0.452 82 N N -0.265 118.416 118.700 -0.032 0.000 2.203 82 N HA 0.118 4.855 4.740 -0.004 0.000 0.207 82 N C -0.601 174.923 175.510 0.024 0.000 1.130 82 N CA 0.131 53.180 53.050 -0.003 0.000 0.861 82 N CB 0.720 39.206 38.487 -0.003 0.000 1.005 82 N HN 0.112 nan 8.380 nan 0.000 0.507 83 I N 1.100 121.679 120.570 0.015 0.000 2.312 83 I HA 0.114 4.281 4.170 -0.004 0.000 0.290 83 I C 0.798 176.933 176.117 0.030 0.000 1.008 83 I CA -0.349 60.979 61.300 0.048 0.000 1.226 83 I CB 1.401 39.434 38.000 0.055 0.000 1.371 83 I HN -0.166 nan 8.210 nan 0.000 0.468 84 D N 4.582 125.012 120.400 0.050 0.000 2.194 84 D HA 0.005 4.642 4.640 -0.004 0.000 0.204 84 D C 0.371 176.689 176.300 0.030 0.000 0.964 84 D CA 1.357 55.380 54.000 0.039 0.000 0.846 84 D CB 0.942 41.776 40.800 0.056 0.000 0.962 84 D HN 0.266 nan 8.370 nan 0.000 0.490 85 V N -0.499 119.444 119.914 0.049 0.000 3.098 85 V HA 0.554 4.671 4.120 -0.004 0.000 0.294 85 V C -1.884 174.253 176.094 0.071 0.000 1.351 85 V CA -0.763 61.560 62.300 0.038 0.000 0.999 85 V CB 2.082 33.928 31.823 0.038 0.000 1.104 85 V HN 0.064 nan 8.190 nan 0.000 0.438 86 A N 4.628 127.474 122.820 0.043 0.000 2.337 86 A HA 0.900 5.218 4.320 -0.004 0.000 0.329 86 A C -1.183 176.428 177.584 0.044 0.000 1.146 86 A CA -0.571 51.515 52.037 0.082 0.000 0.800 86 A CB 1.916 20.949 19.000 0.055 0.000 1.220 86 A HN 1.230 nan 8.150 nan 0.000 0.472 87 V N 3.252 123.182 119.914 0.027 0.000 2.376 87 V HA 0.313 4.431 4.120 -0.004 0.000 0.287 87 V C -0.791 175.252 176.094 -0.085 0.000 1.015 87 V CA -0.399 61.817 62.300 -0.140 0.000 0.834 87 V CB 1.160 32.671 31.823 -0.521 0.000 1.001 87 V HN 0.794 nan 8.190 nan 0.000 0.428 88 L N 7.810 129.056 121.223 0.039 0.000 2.261 88 L HA 0.570 4.907 4.340 -0.004 0.000 0.289 88 L C -0.222 176.682 176.870 0.058 0.000 1.059 88 L CA 0.276 55.209 54.840 0.154 0.000 0.816 88 L CB 1.330 43.590 42.059 0.335 0.000 1.191 88 L HN 0.414 nan 8.230 nan 0.000 0.431 89 V N 6.333 126.244 119.914 -0.006 0.000 2.432 89 V HA 0.520 4.637 4.120 -0.004 0.000 0.275 89 V C 0.196 176.326 176.094 0.061 0.000 1.043 89 V CA -0.294 61.991 62.300 -0.025 0.000 0.925 89 V CB 1.205 32.977 31.823 -0.086 0.000 0.985 89 V HN 0.684 nan 8.190 nan 0.000 0.466 90 V N 1.024 120.992 119.914 0.089 0.000 2.960 90 V HA 0.660 4.778 4.120 -0.004 0.000 0.315 90 V C -0.499 175.641 176.094 0.077 0.000 1.087 90 V CA -0.869 61.503 62.300 0.120 0.000 0.982 90 V CB 2.188 34.135 31.823 0.207 0.000 1.039 90 V HN 0.732 nan 8.190 nan 0.000 0.437 91 D N 2.187 122.628 120.400 0.069 0.000 2.365 91 D HA 0.349 4.986 4.640 -0.004 0.000 0.237 91 D C 1.258 177.585 176.300 0.045 0.000 1.190 91 D CA 0.635 54.664 54.000 0.048 0.000 0.867 91 D CB 1.371 42.196 40.800 0.042 0.000 1.050 91 D HN 0.863 nan 8.370 nan 0.000 0.491 92 G N 4.098 112.920 108.800 0.037 0.000 2.432 92 G HA2 -0.282 3.676 3.960 -0.004 0.000 0.219 92 G HA3 -0.282 3.676 3.960 -0.004 0.000 0.219 92 G C 1.362 176.263 174.900 0.002 0.000 1.135 92 G CA 0.697 45.810 45.100 0.021 0.000 0.767 92 G HN 0.512 nan 8.290 nan 0.000 0.550 93 K N 0.186 120.590 120.400 0.007 0.000 2.098 93 K HA 0.274 4.591 4.320 -0.004 0.000 0.203 93 K C 2.672 179.267 176.600 -0.009 0.000 1.051 93 K CA 0.953 57.236 56.287 -0.007 0.000 0.957 93 K CB -0.161 32.341 32.500 0.003 0.000 0.738 93 K HN 0.174 nan 8.250 nan 0.000 0.447 94 A N 0.765 123.591 122.820 0.009 0.000 1.975 94 A HA 0.140 4.457 4.320 -0.004 0.000 0.215 94 A C 2.219 179.813 177.584 0.018 0.000 1.170 94 A CA 1.124 53.169 52.037 0.015 0.000 0.656 94 A CB -0.458 18.559 19.000 0.029 0.000 0.821 94 A HN 0.408 nan 8.150 nan 0.000 0.449 95 A N 0.800 123.638 122.820 0.030 0.000 1.883 95 A HA -0.057 4.260 4.320 -0.004 0.000 0.217 95 A C 0.164 177.797 177.584 0.081 0.000 1.186 95 A CA 1.962 54.033 52.037 0.058 0.000 0.624 95 A CB -1.627 17.428 19.000 0.093 0.000 0.822 95 A HN 0.445 nan 8.150 nan 0.000 0.444 96 P HA -0.113 nan 4.420 nan 0.000 0.217 96 P C 1.166 178.436 177.300 -0.051 0.000 1.150 96 P CA 1.105 64.211 63.100 0.011 0.000 0.832 96 P CB 0.003 31.522 31.700 -0.302 0.000 0.787 97 E N -0.490 119.675 120.200 -0.058 0.000 2.107 97 E HA -0.072 4.275 4.350 -0.004 0.000 0.191 97 E C 2.151 178.790 176.600 0.064 0.000 0.982 97 E CA 0.848 57.233 56.400 -0.026 0.000 0.809 97 E CB -0.786 28.898 29.700 -0.027 0.000 0.756 97 E HN 0.332 nan 8.360 nan 0.000 0.459 98 I N 0.914 121.526 120.570 0.070 0.000 2.226 98 I HA -0.254 3.914 4.170 -0.004 0.000 0.245 98 I C 2.456 178.640 176.117 0.112 0.000 1.100 98 I CA 0.905 62.259 61.300 0.090 0.000 1.374 98 I CB -0.250 37.726 38.000 -0.040 0.000 1.057 98 I HN 0.018 nan 8.210 nan 0.000 0.413 99 I N 0.749 121.386 120.570 0.111 0.000 2.163 99 I HA -0.322 3.845 4.170 -0.004 0.000 0.243 99 I C 2.494 178.770 176.117 0.265 0.000 1.085 99 I CA 1.613 63.024 61.300 0.185 0.000 1.347 99 I CB -0.296 37.878 38.000 0.290 0.000 1.044 99 I HN 0.166 nan 8.210 nan 0.000 0.408 100 K N 0.273 120.826 120.400 0.254 0.000 2.057 100 K HA -0.147 4.171 4.320 -0.004 0.000 0.207 100 K C 2.247 178.961 176.600 0.190 0.000 1.049 100 K CA 1.236 57.651 56.287 0.214 0.000 0.931 100 K CB -0.179 32.394 32.500 0.121 0.000 0.714 100 K HN 0.285 nan 8.250 nan 0.000 0.440 101 R N -0.426 120.199 120.500 0.210 0.000 2.092 101 R HA -0.117 4.221 4.340 -0.004 0.000 0.231 101 R C 2.036 178.484 176.300 0.247 0.000 1.119 101 R CA 1.354 57.573 56.100 0.198 0.000 0.970 101 R CB -0.178 30.247 30.300 0.208 0.000 0.864 101 R HN 0.286 nan 8.270 nan 0.000 0.440 102 W N 1.524 122.855 121.300 0.052 0.000 2.418 102 W HA -0.040 4.618 4.660 -0.004 0.000 0.292 102 W C 1.963 178.510 176.519 0.046 0.000 1.213 102 W CA 0.727 58.100 57.345 0.046 0.000 1.283 102 W CB -0.267 29.227 29.460 0.056 0.000 1.119 102 W HN 0.128 nan 8.180 nan 0.000 0.542 103 E N 0.154 120.523 120.200 0.282 0.000 2.150 103 E HA -0.215 4.133 4.350 -0.004 0.000 0.193 103 E C 1.955 178.623 176.600 0.114 0.000 0.985 103 E CA 1.061 57.568 56.400 0.177 0.000 0.814 103 E CB -0.262 29.533 29.700 0.158 0.000 0.752 103 E HN 0.248 nan 8.360 nan 0.000 0.466 104 K N 1.409 121.872 120.400 0.106 0.000 2.063 104 K HA -0.164 4.154 4.320 -0.004 0.000 0.208 104 K C 1.747 178.366 176.600 0.031 0.000 1.048 104 K CA 1.284 57.608 56.287 0.062 0.000 0.928 104 K CB 0.085 32.617 32.500 0.054 0.000 0.713 104 K HN -0.004 nan 8.250 nan 0.000 0.442 105 R N -0.803 119.706 120.500 0.015 0.000 2.310 105 R HA 0.094 4.432 4.340 -0.004 0.000 0.202 105 R C 0.880 177.171 176.300 -0.015 0.000 0.933 105 R CA 0.538 56.621 56.100 -0.029 0.000 1.054 105 R CB 0.352 30.589 30.300 -0.104 0.000 0.985 105 R HN 0.463 nan 8.270 nan 0.000 0.489 106 G N 1.692 110.508 108.800 0.027 0.000 2.143 106 G HA2 -0.303 3.655 3.960 -0.004 0.000 0.248 106 G HA3 -0.303 3.655 3.960 -0.004 0.000 0.248 106 G C -0.220 174.707 174.900 0.044 0.000 0.991 106 G CA 0.093 45.213 45.100 0.034 0.000 0.689 106 G HN 0.424 nan 8.290 nan 0.000 0.522 107 E N -0.836 119.405 120.200 0.068 0.000 2.222 107 E HA 0.593 4.940 4.350 -0.004 0.000 0.272 107 E C 0.249 177.012 176.600 0.272 0.000 0.982 107 E CA -0.939 55.531 56.400 0.117 0.000 0.842 107 E CB 1.304 30.995 29.700 -0.015 0.000 1.144 107 E HN 0.299 nan 8.360 nan 0.000 0.397 108 I N 4.092 124.825 120.570 0.272 0.000 2.325 108 I HA 0.188 4.355 4.170 -0.004 0.000 0.291 108 I C -2.156 174.131 176.117 0.283 0.000 1.019 108 I CA -2.136 59.301 61.300 0.227 0.000 1.302 108 I CB 0.754 38.827 38.000 0.121 0.000 1.401 108 I HN 0.182 nan 8.210 nan 0.000 0.485 109 P HA 0.094 nan 4.420 nan 0.000 0.265 109 P C 0.904 178.059 177.300 -0.242 0.000 1.193 109 P CA 0.065 63.032 63.100 -0.221 0.000 0.765 109 P CB 0.730 32.356 31.700 -0.123 0.000 0.823 110 I N 1.460 121.758 120.570 -0.454 0.000 2.208 110 I HA -0.287 3.881 4.170 -0.004 0.000 0.245 110 I C 1.568 177.571 176.117 -0.190 0.000 1.097 110 I CA 1.681 62.801 61.300 -0.300 0.000 1.363 110 I CB -0.338 37.468 38.000 -0.324 0.000 1.051 110 I HN 0.380 nan 8.210 nan 0.000 0.413 111 D N 0.229 120.551 120.400 -0.130 0.000 2.117 111 D HA -0.126 4.511 4.640 -0.004 0.000 0.197 111 D C 2.360 178.500 176.300 -0.267 0.000 0.987 111 D CA 1.123 55.106 54.000 -0.029 0.000 0.829 111 D CB -0.215 40.708 40.800 0.205 0.000 0.961 111 D HN 0.151 nan 8.370 nan 0.000 0.460 112 V N 1.045 120.852 119.914 -0.177 0.000 2.307 112 V HA -0.198 3.920 4.120 -0.004 0.000 0.245 112 V C 2.482 178.483 176.094 -0.155 0.000 1.045 112 V CA 1.670 63.838 62.300 -0.221 0.000 1.024 112 V CB -0.404 31.435 31.823 0.028 0.000 0.651 112 V HN 0.215 nan 8.190 nan 0.000 0.449 113 E N -0.420 119.730 120.200 -0.083 0.000 2.058 113 E HA -0.285 4.063 4.350 -0.004 0.000 0.194 113 E C 2.130 178.713 176.600 -0.029 0.000 0.997 113 E CA 1.873 58.242 56.400 -0.052 0.000 0.801 113 E CB -0.207 29.457 29.700 -0.059 0.000 0.746 113 E HN 0.589 nan 8.360 nan 0.000 0.450 114 F N -0.100 119.733 119.950 -0.196 0.000 2.163 114 F HA -0.189 4.335 4.527 -0.005 0.000 0.297 114 F C 2.217 177.993 175.800 -0.040 0.000 1.094 114 F CA 1.514 59.449 58.000 -0.109 0.000 1.290 114 F CB -0.309 38.575 39.000 -0.193 0.000 1.017 114 F HN 0.118 nan 8.300 nan 0.000 0.483 115 Y N 1.252 121.384 120.300 -0.281 0.000 2.165 115 Y HA -0.289 4.259 4.550 -0.004 0.000 0.286 115 Y C 2.432 178.146 175.900 -0.311 0.000 1.155 115 Y CA 2.178 60.043 58.100 -0.392 0.000 1.164 115 Y CB -0.589 37.441 38.460 -0.717 0.000 0.978 115 Y HN 0.163 nan 8.280 nan 0.000 0.513 116 Q N -1.114 118.566 119.800 -0.199 0.000 2.224 116 Q HA -0.166 4.172 4.340 -0.004 0.000 0.203 116 Q C 2.051 177.943 176.000 -0.180 0.000 0.970 116 Q CA 1.453 57.165 55.803 -0.151 0.000 0.865 116 Q CB -0.376 28.353 28.738 -0.015 0.000 0.922 116 Q HN 0.610 nan 8.270 nan 0.000 0.445 117 F N 1.155 120.895 119.950 -0.351 0.000 2.113 117 F HA -0.154 4.370 4.527 -0.004 0.000 0.297 117 F C 1.637 177.189 175.800 -0.413 0.000 1.103 117 F CA 1.233 59.032 58.000 -0.334 0.000 1.248 117 F CB -0.308 38.485 39.000 -0.345 0.000 0.999 117 F HN -0.062 nan 8.300 nan 0.000 0.475 118 L N 0.159 120.896 121.223 -0.810 0.000 2.083 118 L HA -0.199 4.139 4.340 -0.004 0.000 0.209 118 L C 2.730 179.219 176.870 -0.635 0.000 1.083 118 L CA 1.693 56.012 54.840 -0.867 0.000 0.752 118 L CB -0.716 40.883 42.059 -0.766 0.000 0.899 118 L HN 0.146 nan 8.230 nan 0.000 0.433 119 R N 0.513 120.661 120.500 -0.587 0.000 2.096 119 R HA -0.175 4.162 4.340 -0.004 0.000 0.235 119 R C 2.110 178.236 176.300 -0.291 0.000 1.127 119 R CA 1.377 57.230 56.100 -0.412 0.000 0.968 119 R CB -0.064 30.021 30.300 -0.359 0.000 0.861 119 R HN 0.365 nan 8.270 nan 0.000 0.440 120 E N 0.187 120.220 120.200 -0.278 0.000 2.160 120 E HA -0.190 4.158 4.350 -0.004 0.000 0.195 120 E C 1.471 177.933 176.600 -0.230 0.000 0.991 120 E CA 1.161 57.441 56.400 -0.200 0.000 0.810 120 E CB -0.023 29.594 29.700 -0.139 0.000 0.742 120 E HN 0.420 nan 8.360 nan 0.000 0.466 121 L N 0.678 121.690 121.223 -0.352 0.000 2.612 121 L HA 0.019 4.356 4.340 -0.004 0.000 0.230 121 L C -0.201 176.526 176.870 -0.238 0.000 1.140 121 L CA -0.125 54.525 54.840 -0.317 0.000 0.896 121 L CB -0.042 41.739 42.059 -0.464 0.000 1.065 121 L HN -0.006 nan 8.230 nan 0.000 0.447 122 D N 0.762 121.031 120.400 -0.219 0.000 2.772 122 D HA -0.183 4.454 4.640 -0.004 0.000 0.233 122 D C -0.032 176.169 176.300 -0.164 0.000 1.143 122 D CA 0.948 54.849 54.000 -0.165 0.000 0.700 122 D CB -1.191 39.539 40.800 -0.115 0.000 1.076 122 D HN 0.316 nan 8.370 nan 0.000 0.430 123 I N 0.789 121.228 120.570 -0.219 0.000 2.315 123 I HA 0.200 4.367 4.170 -0.004 0.000 0.291 123 I C -1.951 174.068 176.117 -0.164 0.000 1.006 123 I CA -1.907 59.286 61.300 -0.178 0.000 1.265 123 I CB 1.178 39.056 38.000 -0.203 0.000 1.387 123 I HN -0.352 nan 8.210 nan 0.000 0.475 124 P HA 0.012 nan 4.420 nan 0.000 0.260 124 P C -0.813 176.440 177.300 -0.078 0.000 1.185 124 P CA 0.335 63.389 63.100 -0.076 0.000 0.763 124 P CB 0.299 31.976 31.700 -0.038 0.000 0.776 125 T N 4.705 119.209 114.554 -0.083 0.000 2.824 125 T HA 0.551 4.899 4.350 -0.004 0.000 0.282 125 T C 0.142 174.844 174.700 0.003 0.000 0.993 125 T CA -0.378 61.690 62.100 -0.053 0.000 0.967 125 T CB 0.725 69.502 68.868 -0.151 0.000 0.960 125 T HN 0.154 nan 8.240 nan 0.000 0.441 126 I N 2.596 123.154 120.570 -0.020 0.000 2.377 126 I HA 0.433 4.601 4.170 -0.004 0.000 0.293 126 I C -0.406 175.671 176.117 -0.067 0.000 0.987 126 I CA -1.117 60.142 61.300 -0.067 0.000 1.185 126 I CB 1.883 39.837 38.000 -0.077 0.000 1.341 126 I HN 0.259 nan 8.210 nan 0.000 0.455 127 V N 5.958 125.779 119.914 -0.154 0.000 2.318 127 V HA 0.383 4.500 4.120 -0.004 0.000 0.271 127 V C 0.521 176.593 176.094 -0.037 0.000 1.030 127 V CA -0.592 61.657 62.300 -0.084 0.000 0.844 127 V CB 1.189 32.884 31.823 -0.213 0.000 1.015 127 V HN 0.825 nan 8.190 nan 0.000 0.460 128 A N 5.511 128.311 122.820 -0.032 0.000 2.343 128 A HA 0.538 4.855 4.320 -0.004 0.000 0.305 128 A C -0.032 177.569 177.584 0.028 0.000 1.308 128 A CA -0.287 51.729 52.037 -0.035 0.000 0.949 128 A CB 0.196 19.125 19.000 -0.119 0.000 1.148 128 A HN 0.673 nan 8.150 nan 0.000 0.545 129 V N 4.832 124.785 119.914 0.065 0.000 2.313 129 V HA 0.051 4.168 4.120 -0.004 0.000 0.252 129 V C 0.633 176.754 176.094 0.045 0.000 1.112 129 V CA -0.388 61.959 62.300 0.079 0.000 0.984 129 V CB -0.540 31.342 31.823 0.098 0.000 1.157 129 V HN 0.903 nan 8.190 nan 0.000 0.493 130 N N 3.395 122.117 118.700 0.036 0.000 2.408 130 N HA 0.262 4.999 4.740 -0.004 0.000 0.260 130 N C 0.415 175.948 175.510 0.038 0.000 1.242 130 N CA -0.291 52.776 53.050 0.028 0.000 0.959 130 N CB 0.364 38.860 38.487 0.014 0.000 1.201 130 N HN 0.564 nan 8.380 nan 0.000 0.511 131 K N -0.066 120.363 120.400 0.047 0.000 3.167 131 K HA -0.183 4.135 4.320 -0.004 0.000 0.272 131 K C 0.474 177.115 176.600 0.067 0.000 1.137 131 K CA 0.248 56.574 56.287 0.064 0.000 0.800 131 K CB -1.762 30.768 32.500 0.049 0.000 1.253 131 K HN 0.429 nan 8.250 nan 0.000 0.497 132 L N 1.984 123.247 121.223 0.067 0.000 2.187 132 L HA -0.170 4.167 4.340 -0.004 0.000 0.213 132 L C 2.110 179.010 176.870 0.050 0.000 1.100 132 L CA 2.504 57.373 54.840 0.049 0.000 0.765 132 L CB -0.285 41.802 42.059 0.046 0.000 0.904 132 L HN 0.395 nan 8.230 nan 0.000 0.437 133 D N -0.966 119.488 120.400 0.090 0.000 2.351 133 D HA -0.241 4.397 4.640 -0.004 0.000 0.216 133 D C 1.315 177.642 176.300 0.045 0.000 0.968 133 D CA 1.058 55.099 54.000 0.067 0.000 0.899 133 D CB -0.132 40.778 40.800 0.182 0.000 0.907 133 D HN 0.474 nan 8.370 nan 0.000 0.514 134 K N -0.157 120.276 120.400 0.055 0.000 2.358 134 K HA 0.290 4.608 4.320 -0.004 0.000 0.200 134 K C 0.437 177.045 176.600 0.013 0.000 1.030 134 K CA -0.163 56.145 56.287 0.036 0.000 1.097 134 K CB 1.256 33.783 32.500 0.045 0.000 0.862 134 K HN 0.130 nan 8.250 nan 0.000 0.534 135 I N 1.956 122.531 120.570 0.008 0.000 2.315 135 I HA 0.078 4.245 4.170 -0.004 0.000 0.291 135 I C 0.907 177.014 176.117 -0.017 0.000 1.006 135 I CA -0.473 60.822 61.300 -0.008 0.000 1.265 135 I CB 1.351 39.346 38.000 -0.008 0.000 1.387 135 I HN -0.151 nan 8.210 nan 0.000 0.475 136 K N 3.169 123.554 120.400 -0.025 0.000 2.103 136 K HA 0.004 4.322 4.320 -0.004 0.000 0.204 136 K C 0.632 177.214 176.600 -0.031 0.000 1.052 136 K CA 1.083 57.353 56.287 -0.027 0.000 0.945 136 K CB -0.187 32.295 32.500 -0.030 0.000 0.722 136 K HN 0.450 nan 8.250 nan 0.000 0.443 137 N N 0.758 119.435 118.700 -0.038 0.000 2.716 137 N HA 0.019 4.756 4.740 -0.004 0.000 0.253 137 N C 0.217 175.700 175.510 -0.045 0.000 1.170 137 N CA -0.071 52.955 53.050 -0.040 0.000 0.807 137 N CB 0.992 39.452 38.487 -0.046 0.000 1.183 137 N HN -0.231 nan 8.380 nan 0.000 0.524 138 V N 2.671 122.563 119.914 -0.037 0.000 2.626 138 V HA -0.138 3.979 4.120 -0.004 0.000 0.252 138 V C 2.054 178.114 176.094 -0.056 0.000 1.067 138 V CA 1.921 64.197 62.300 -0.041 0.000 1.081 138 V CB -0.048 31.762 31.823 -0.022 0.000 0.686 138 V HN 0.588 nan 8.190 nan 0.000 0.468 139 Q N 0.473 120.244 119.800 -0.050 0.000 2.167 139 Q HA -0.220 4.118 4.340 -0.004 0.000 0.202 139 Q C 2.103 178.057 176.000 -0.077 0.000 0.970 139 Q CA 2.367 58.133 55.803 -0.061 0.000 0.855 139 Q CB -0.327 28.385 28.738 -0.043 0.000 0.911 139 Q HN 0.800 nan 8.270 nan 0.000 0.438 140 E N -1.328 118.832 120.200 -0.065 0.000 2.072 140 E HA -0.133 4.214 4.350 -0.004 0.000 0.191 140 E C 1.760 178.318 176.600 -0.069 0.000 0.985 140 E CA 1.232 57.595 56.400 -0.062 0.000 0.801 140 E CB 0.092 29.755 29.700 -0.061 0.000 0.750 140 E HN 0.246 nan 8.360 nan 0.000 0.452 141 V N 1.100 120.962 119.914 -0.087 0.000 2.343 141 V HA -0.267 3.850 4.120 -0.004 0.000 0.247 141 V C 2.306 178.302 176.094 -0.164 0.000 1.051 141 V CA 1.623 63.867 62.300 -0.094 0.000 1.036 141 V CB -0.346 31.425 31.823 -0.088 0.000 0.654 141 V HN 0.348 nan 8.190 nan 0.000 0.451 142 I N 0.363 120.797 120.570 -0.226 0.000 2.226 142 I HA -0.228 3.939 4.170 -0.004 0.000 0.245 142 I C 2.352 178.143 176.117 -0.544 0.000 1.100 142 I CA 1.429 62.454 61.300 -0.458 0.000 1.374 142 I CB -0.476 37.341 38.000 -0.304 0.000 1.057 142 I HN 0.358 nan 8.210 nan 0.000 0.413 143 N N 0.685 119.213 118.700 -0.287 0.000 2.149 143 N HA -0.234 4.503 4.740 -0.004 0.000 0.188 143 N C 1.713 177.096 175.510 -0.211 0.000 1.019 143 N CA 1.400 54.314 53.050 -0.226 0.000 0.857 143 N CB -0.549 37.874 38.487 -0.107 0.000 0.997 143 N HN 0.307 nan 8.380 nan 0.000 0.426 144 F N 1.358 121.133 119.950 -0.292 0.000 2.113 144 F HA 0.035 4.559 4.527 -0.004 0.000 0.297 144 F C 1.992 177.586 175.800 -0.344 0.000 1.103 144 F CA 0.927 58.781 58.000 -0.244 0.000 1.248 144 F CB -0.233 38.655 39.000 -0.186 0.000 0.999 144 F HN -0.072 nan 8.300 nan 0.000 0.475 145 L N -0.123 120.837 121.223 -0.439 0.000 2.093 145 L HA -0.165 4.172 4.340 -0.004 0.000 0.208 145 L C 2.773 179.097 176.870 -0.911 0.000 1.085 145 L CA 1.009 55.353 54.840 -0.827 0.000 0.755 145 L CB -1.241 40.238 42.059 -0.967 0.000 0.904 145 L HN 0.251 nan 8.230 nan 0.000 0.435 146 A N -0.374 121.928 122.820 -0.862 0.000 1.877 146 A HA -0.229 4.088 4.320 -0.004 0.000 0.216 146 A C 2.330 179.782 177.584 -0.220 0.000 1.186 146 A CA 1.590 53.366 52.037 -0.436 0.000 0.620 146 A CB -0.469 18.299 19.000 -0.387 0.000 0.822 146 A HN 0.356 nan 8.150 nan 0.000 0.443 147 E N 0.088 120.115 120.200 -0.288 0.000 2.058 147 E HA -0.209 4.139 4.350 -0.004 0.000 0.194 147 E C 1.695 178.176 176.600 -0.199 0.000 0.997 147 E CA 1.276 57.545 56.400 -0.219 0.000 0.801 147 E CB -0.115 29.429 29.700 -0.261 0.000 0.746 147 E HN 0.368 nan 8.360 nan 0.000 0.450 148 K N -0.156 120.054 120.400 -0.318 0.000 2.155 148 K HA -0.063 4.255 4.320 -0.004 0.000 0.203 148 K C 1.931 178.641 176.600 0.184 0.000 1.052 148 K CA 0.505 56.705 56.287 -0.146 0.000 0.948 148 K CB -0.368 31.965 32.500 -0.279 0.000 0.728 148 K HN 0.161 nan 8.250 nan 0.000 0.448 149 F N 1.222 121.108 119.950 -0.106 0.000 2.615 149 F HA 0.038 4.562 4.527 -0.005 0.000 0.297 149 F C 0.218 176.042 175.800 0.040 0.000 1.124 149 F CA -0.025 57.947 58.000 -0.045 0.000 1.451 149 F CB -0.385 38.452 39.000 -0.272 0.000 1.103 149 F HN 0.137 nan 8.300 nan 0.000 0.569 150 E N -0.484 119.826 120.200 0.184 0.000 2.372 150 E HA -0.137 4.210 4.350 -0.004 0.000 0.254 150 E C -0.968 175.729 176.600 0.162 0.000 1.102 150 E CA -0.124 56.356 56.400 0.133 0.000 0.740 150 E CB -1.674 28.099 29.700 0.121 0.000 1.292 150 E HN -0.025 nan 8.360 nan 0.000 0.394 151 V N 1.713 121.716 119.914 0.148 0.000 2.328 151 V HA 0.314 4.431 4.120 -0.004 0.000 0.278 151 V C -1.368 174.787 176.094 0.103 0.000 1.021 151 V CA -1.403 60.996 62.300 0.165 0.000 0.838 151 V CB 0.996 32.969 31.823 0.251 0.000 0.999 151 V HN 0.106 nan 8.190 nan 0.000 0.447 152 P HA 0.104 nan 4.420 nan 0.000 0.272 152 P C 1.218 178.546 177.300 0.046 0.000 1.230 152 P CA -0.324 62.805 63.100 0.049 0.000 0.788 152 P CB 1.165 32.891 31.700 0.043 0.000 0.949 153 L N 1.821 123.058 121.223 0.023 0.000 2.010 153 L HA -0.273 4.065 4.340 -0.004 0.000 0.219 153 L C 2.144 179.032 176.870 0.030 0.000 1.077 153 L CA 3.173 58.023 54.840 0.017 0.000 0.773 153 L CB -1.037 41.025 42.059 0.005 0.000 0.892 153 L HN 0.533 nan 8.230 nan 0.000 0.436 154 S N -1.330 114.388 115.700 0.030 0.000 2.469 154 S HA -0.128 4.339 4.470 -0.004 0.000 0.238 154 S C 1.408 176.034 174.600 0.042 0.000 0.998 154 S CA 1.009 59.227 58.200 0.031 0.000 0.957 154 S CB -0.223 62.992 63.200 0.026 0.000 0.764 154 S HN 0.550 nan 8.310 nan 0.000 0.514 155 E N 0.529 120.764 120.200 0.059 0.000 2.489 155 E HA 0.341 4.689 4.350 -0.004 0.000 0.204 155 E C 1.668 178.329 176.600 0.103 0.000 1.006 155 E CA -0.103 56.339 56.400 0.070 0.000 0.936 155 E CB -0.170 29.573 29.700 0.073 0.000 1.002 155 E HN 0.551 nan 8.360 nan 0.000 0.488 156 I N 1.606 122.251 120.570 0.126 0.000 2.194 156 I HA -0.290 3.877 4.170 -0.004 0.000 0.246 156 I C 1.683 177.924 176.117 0.207 0.000 1.093 156 I CA 1.407 62.838 61.300 0.218 0.000 1.355 156 I CB -0.157 37.907 38.000 0.106 0.000 1.046 156 I HN -0.023 nan 8.210 nan 0.000 0.413 157 D N 0.504 120.968 120.400 0.108 0.000 2.269 157 D HA -0.139 4.498 4.640 -0.004 0.000 0.208 157 D C 2.014 178.349 176.300 0.059 0.000 0.963 157 D CA 0.980 55.028 54.000 0.080 0.000 0.864 157 D CB 0.078 40.908 40.800 0.049 0.000 0.936 157 D HN 0.175 nan 8.370 nan 0.000 0.505 158 K N -0.027 120.403 120.400 0.050 0.000 2.243 158 K HA 0.022 4.340 4.320 -0.004 0.000 0.201 158 K C 1.854 178.447 176.600 -0.012 0.000 1.051 158 K CA 0.229 56.529 56.287 0.022 0.000 0.970 158 K CB 0.255 32.769 32.500 0.023 0.000 0.755 158 K HN -0.063 nan 8.250 nan 0.000 0.465 159 V N -0.375 119.519 119.914 -0.032 0.000 2.521 159 V HA 0.140 4.257 4.120 -0.004 0.000 0.239 159 V C 0.239 176.126 176.094 -0.344 0.000 1.053 159 V CA 0.526 62.701 62.300 -0.208 0.000 1.073 159 V CB -0.124 31.489 31.823 -0.349 0.000 0.746 159 V HN -0.033 nan 8.190 nan 0.000 0.476 160 F N 1.844 121.782 119.950 -0.020 0.000 2.404 160 F HA 0.509 5.034 4.527 -0.004 0.000 0.358 160 F C -0.069 175.713 175.800 -0.030 0.000 1.120 160 F CA -0.279 57.697 58.000 -0.039 0.000 1.144 160 F CB 0.598 39.548 39.000 -0.083 0.000 1.133 160 F HN -0.076 nan 8.300 nan 0.000 0.495 161 I N 6.131 126.756 120.570 0.091 0.000 2.411 161 I HA 0.269 4.436 4.170 -0.004 0.000 0.284 161 I C -2.483 173.665 176.117 0.051 0.000 1.012 161 I CA -2.665 58.666 61.300 0.052 0.000 1.119 161 I CB 1.638 39.639 38.000 0.000 0.000 1.261 161 I HN 0.250 nan 8.210 nan 0.000 0.448 162 P HA 0.462 nan 4.420 nan 0.000 0.280 162 P C -0.687 176.631 177.300 0.030 0.000 1.244 162 P CA -0.073 63.051 63.100 0.041 0.000 0.784 162 P CB 1.477 33.196 31.700 0.032 0.000 0.913 163 I N -1.571 119.017 120.570 0.029 0.000 3.102 163 I HA 0.618 4.786 4.170 -0.004 0.000 0.310 163 I C -1.062 175.084 176.117 0.049 0.000 1.246 163 I CA -1.131 60.188 61.300 0.031 0.000 0.979 163 I CB 2.445 40.452 38.000 0.011 0.000 1.267 163 I HN 0.169 nan 8.210 nan 0.000 0.451 164 S N 2.121 117.864 115.700 0.071 0.000 2.667 164 S HA 0.682 5.149 4.470 -0.004 0.000 0.304 164 S C 0.697 175.339 174.600 0.070 0.000 1.135 164 S CA 0.054 58.316 58.200 0.104 0.000 1.125 164 S CB 1.248 64.577 63.200 0.216 0.000 0.996 164 S HN 0.947 nan 8.310 nan 0.000 0.474 165 A N 5.162 128.000 122.820 0.029 0.000 1.933 165 A HA -0.072 4.245 4.320 -0.004 0.000 0.218 165 A C 2.028 179.599 177.584 -0.021 0.000 1.175 165 A CA 1.759 53.801 52.037 0.009 0.000 0.628 165 A CB -0.492 18.512 19.000 0.006 0.000 0.814 165 A HN 0.813 nan 8.150 nan 0.000 0.444 166 K N -1.566 118.777 120.400 -0.097 0.000 2.057 166 K HA -0.082 4.235 4.320 -0.004 0.000 0.207 166 K C 1.140 177.500 176.600 -0.400 0.000 1.049 166 K CA 1.776 57.870 56.287 -0.321 0.000 0.931 166 K CB -0.225 31.933 32.500 -0.570 0.000 0.714 166 K HN 0.476 nan 8.250 nan 0.000 0.440 167 F N -1.356 118.615 119.950 0.036 0.000 2.720 167 F HA 0.283 4.807 4.527 -0.004 0.000 0.301 167 F C 1.339 177.155 175.800 0.027 0.000 1.103 167 F CA 0.218 58.237 58.000 0.031 0.000 1.291 167 F CB 1.477 40.491 39.000 0.023 0.000 1.086 167 F HN 0.312 nan 8.300 nan 0.000 0.592 168 G N 0.121 109.018 108.800 0.162 0.000 2.176 168 G HA2 -0.258 3.699 3.960 -0.004 0.000 0.232 168 G HA3 -0.258 3.699 3.960 -0.004 0.000 0.232 168 G C -0.363 174.592 174.900 0.092 0.000 0.986 168 G CA -0.226 44.935 45.100 0.102 0.000 0.643 168 G HN 0.238 nan 8.290 nan 0.000 0.522 169 D N 0.538 121.007 120.400 0.115 0.000 2.531 169 D HA 0.353 4.990 4.640 -0.004 0.000 0.239 169 D C 1.226 177.559 176.300 0.055 0.000 1.144 169 D CA 0.965 55.012 54.000 0.078 0.000 0.869 169 D CB 0.230 41.077 40.800 0.079 0.000 1.160 169 D HN 0.313 nan 8.370 nan 0.000 0.484 170 N N 1.487 120.212 118.700 0.042 0.000 2.713 170 N HA -0.201 4.536 4.740 -0.004 0.000 0.251 170 N C 0.641 176.166 175.510 0.024 0.000 1.117 170 N CA 0.235 53.304 53.050 0.031 0.000 0.770 170 N CB -0.542 37.961 38.487 0.026 0.000 1.137 170 N HN 0.423 nan 8.380 nan 0.000 0.566 171 I N -0.101 120.487 120.570 0.030 0.000 2.394 171 I HA -0.156 4.011 4.170 -0.004 0.000 0.251 171 I C 2.140 178.271 176.117 0.023 0.000 1.136 171 I CA 1.181 62.494 61.300 0.022 0.000 1.425 171 I CB -0.635 37.383 38.000 0.030 0.000 1.079 171 I HN 0.254 nan 8.210 nan 0.000 0.425 172 E N 1.071 121.295 120.200 0.039 0.000 2.110 172 E HA -0.223 4.125 4.350 -0.004 0.000 0.193 172 E C 2.320 178.932 176.600 0.021 0.000 0.988 172 E CA 1.108 57.538 56.400 0.050 0.000 0.804 172 E CB -0.223 29.515 29.700 0.063 0.000 0.745 172 E HN 0.258 nan 8.360 nan 0.000 0.458 173 R N -0.239 120.269 120.500 0.013 0.000 2.081 173 R HA -0.144 4.194 4.340 -0.004 0.000 0.235 173 R C 2.259 178.538 176.300 -0.035 0.000 1.131 173 R CA 1.346 57.446 56.100 0.000 0.000 0.960 173 R CB -0.397 29.909 30.300 0.009 0.000 0.856 173 R HN 0.273 nan 8.270 nan 0.000 0.436 174 L N 1.560 122.758 121.223 -0.042 0.000 1.994 174 L HA -0.158 4.179 4.340 -0.004 0.000 0.208 174 L C 1.891 178.671 176.870 -0.151 0.000 1.071 174 L CA 1.939 56.731 54.840 -0.080 0.000 0.745 174 L CB -0.405 41.610 42.059 -0.074 0.000 0.892 174 L HN 0.063 nan 8.230 nan 0.000 0.431 175 K N -0.399 119.907 120.400 -0.157 0.000 2.032 175 K HA -0.179 4.139 4.320 -0.004 0.000 0.209 175 K C 1.897 178.096 176.600 -0.669 0.000 1.048 175 K CA 1.719 57.773 56.287 -0.389 0.000 0.927 175 K CB -0.344 32.068 32.500 -0.147 0.000 0.712 175 K HN 0.389 nan 8.250 nan 0.000 0.441 176 N N 0.687 119.240 118.700 -0.246 0.000 2.166 176 N HA -0.167 4.570 4.740 -0.004 0.000 0.186 176 N C 1.766 177.226 175.510 -0.084 0.000 1.019 176 N CA 1.073 54.074 53.050 -0.081 0.000 0.856 176 N CB -0.161 38.351 38.487 0.042 0.000 0.993 176 N HN 0.118 nan 8.380 nan 0.000 0.426 177 R N 0.998 121.434 120.500 -0.107 0.000 2.092 177 R HA 0.146 4.484 4.340 -0.004 0.000 0.231 177 R C 2.127 178.378 176.300 -0.081 0.000 1.119 177 R CA 0.696 56.758 56.100 -0.063 0.000 0.970 177 R CB -0.380 29.886 30.300 -0.056 0.000 0.864 177 R HN 0.175 nan 8.270 nan 0.000 0.440 178 I N -0.316 120.145 120.570 -0.182 0.000 2.226 178 I HA -0.267 3.900 4.170 -0.004 0.000 0.245 178 I C 1.653 177.755 176.117 -0.026 0.000 1.100 178 I CA 1.443 62.661 61.300 -0.136 0.000 1.374 178 I CB -0.225 37.661 38.000 -0.190 0.000 1.057 178 I HN 0.183 nan 8.210 nan 0.000 0.413 179 F N 0.648 120.629 119.950 0.052 0.000 2.186 179 F HA -0.174 4.351 4.527 -0.003 0.000 0.299 179 F C 2.540 178.354 175.800 0.023 0.000 1.090 179 F CA 0.640 58.657 58.000 0.029 0.000 1.307 179 F CB -0.271 38.760 39.000 0.052 0.000 1.019 179 F HN 0.053 nan 8.300 nan 0.000 0.489 180 E N 0.389 120.693 120.200 0.172 0.000 2.051 180 E HA -0.182 4.166 4.350 -0.004 0.000 0.192 180 E C 2.286 178.931 176.600 0.075 0.000 0.991 180 E CA 1.356 57.820 56.400 0.106 0.000 0.799 180 E CB -0.180 29.558 29.700 0.064 0.000 0.748 180 E HN 0.123 nan 8.360 nan 0.000 0.449 181 V N 1.154 121.100 119.914 0.053 0.000 2.343 181 V HA -0.259 3.859 4.120 -0.004 0.000 0.247 181 V C 2.193 178.314 176.094 0.046 0.000 1.051 181 V CA 1.471 63.792 62.300 0.035 0.000 1.036 181 V CB -0.334 31.497 31.823 0.014 0.000 0.654 181 V HN 0.293 nan 8.190 nan 0.000 0.451 182 I N -0.437 120.174 120.570 0.068 0.000 2.226 182 I HA -0.263 3.905 4.170 -0.004 0.000 0.245 182 I C 2.724 178.884 176.117 0.071 0.000 1.100 182 I CA 1.662 63.002 61.300 0.068 0.000 1.374 182 I CB -0.351 37.693 38.000 0.073 0.000 1.057 182 I HN 0.200 nan 8.210 nan 0.000 0.413 183 R N 1.061 121.610 120.500 0.082 0.000 2.091 183 R HA -0.209 4.129 4.340 -0.004 0.000 0.238 183 R C 2.093 178.419 176.300 0.044 0.000 1.136 183 R CA 1.732 57.870 56.100 0.063 0.000 0.959 183 R CB -0.078 30.263 30.300 0.068 0.000 0.856 183 R HN 0.395 nan 8.270 nan 0.000 0.437 184 E N -0.356 119.868 120.200 0.040 0.000 2.150 184 E HA -0.101 4.246 4.350 -0.004 0.000 0.193 184 E C 0.775 177.387 176.600 0.020 0.000 0.985 184 E CA 0.460 56.875 56.400 0.026 0.000 0.814 184 E CB 0.096 29.810 29.700 0.022 0.000 0.752 184 E HN 0.174 nan 8.360 nan 0.000 0.466 185 R N 0.000 120.514 120.500 0.023 0.000 2.786 185 R HA 0.000 4.337 4.340 -0.004 0.000 0.208 185 R CA 0.000 56.110 56.100 0.016 0.000 0.921 185 R CB 0.000 30.311 30.300 0.018 0.000 0.687 185 R HN 0.000 nan 8.270 nan 0.000 0.535