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 2p7p_1_C DATA FIRST_RESID 1 DATA SEQUENCE MISGLSHITL IVKDLNKTTA FLQNIFNAEE IYSSGDKTFS LSKEKFFLIA DATA SEQUENCE GLWICIMEGD SLQERTYNHI AFQIQSEEVD EYTERIKALG VEMKPERPRV DATA SEQUENCE QGEGRSIYFY DFDNHLFELH AGTLEERLKR Y 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 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.006 0.000 1.302 2 I N 1.463 122.026 120.570 -0.012 0.000 2.441 2 I HA 0.193 4.380 4.170 0.029 0.000 0.287 2 I C 1.374 177.487 176.117 -0.008 0.000 1.049 2 I CA 0.423 61.715 61.300 -0.014 0.000 1.381 2 I CB 0.963 38.949 38.000 -0.024 0.000 1.409 2 I HN 0.708 nan 8.210 nan 0.000 0.523 3 S N 4.072 119.771 115.700 -0.002 0.000 2.383 3 S HA 0.132 4.619 4.470 0.029 0.000 0.227 3 S C 0.975 175.578 174.600 0.005 0.000 1.026 3 S CA 0.980 59.184 58.200 0.005 0.000 0.981 3 S CB 0.165 63.374 63.200 0.015 0.000 0.818 3 S HN 0.998 nan 8.310 nan 0.000 0.472 4 G N 0.110 108.909 108.800 -0.001 0.000 2.398 4 G HA2 0.301 4.278 3.960 0.029 0.000 0.251 4 G HA3 0.301 4.278 3.960 0.029 0.000 0.251 4 G C -2.032 172.860 174.900 -0.013 0.000 1.277 4 G CA -0.875 44.223 45.100 -0.004 0.000 0.927 4 G HN 0.198 nan 8.290 nan 0.000 0.477 5 L N 1.299 122.517 121.223 -0.008 0.000 2.305 5 L HA 0.726 5.083 4.340 0.029 0.000 0.281 5 L C 1.579 178.462 176.870 0.021 0.000 1.085 5 L CA 0.931 55.755 54.840 -0.027 0.000 0.813 5 L CB 1.665 43.705 42.059 -0.032 0.000 1.157 5 L HN 0.747 nan 8.230 nan 0.000 0.436 6 S N 3.802 119.491 115.700 -0.018 0.000 2.398 6 S HA 0.193 4.680 4.470 0.029 0.000 0.220 6 S C 0.109 174.788 174.600 0.132 0.000 1.046 6 S CA 0.687 58.955 58.200 0.113 0.000 0.953 6 S CB -0.106 63.148 63.200 0.090 0.000 0.856 6 S HN 0.888 nan 8.310 nan 0.000 0.506 7 H N -1.577 117.323 119.070 -0.285 0.000 2.921 7 H HA 0.396 4.969 4.556 0.028 0.000 0.287 7 H C -1.779 173.327 175.328 -0.371 0.000 1.434 7 H CA -0.904 54.869 56.048 -0.458 0.000 1.178 7 H CB -0.142 28.845 29.762 -1.293 0.000 1.836 7 H HN 0.269 nan 8.280 nan 0.000 0.495 8 I N 1.326 121.746 120.570 -0.250 0.000 2.509 8 I HA 0.367 4.554 4.170 0.029 0.000 0.293 8 I C -0.353 175.686 176.117 -0.130 0.000 1.020 8 I CA -0.507 60.665 61.300 -0.213 0.000 1.088 8 I CB 2.277 40.201 38.000 -0.126 0.000 1.267 8 I HN 0.531 nan 8.210 nan 0.000 0.430 9 T N 6.816 121.301 114.554 -0.115 0.000 2.809 9 T HA 0.599 4.966 4.350 0.029 0.000 0.284 9 T C -0.416 174.264 174.700 -0.034 0.000 0.992 9 T CA -0.463 61.615 62.100 -0.035 0.000 0.957 9 T CB 1.002 69.866 68.868 -0.006 0.000 0.942 9 T HN 0.251 nan 8.240 nan 0.000 0.439 10 L N 3.842 125.057 121.223 -0.014 0.000 2.334 10 L HA 0.615 4.973 4.340 0.029 0.000 0.276 10 L C -0.506 176.412 176.870 0.080 0.000 1.014 10 L CA -1.325 53.471 54.840 -0.074 0.000 0.815 10 L CB 1.519 43.391 42.059 -0.312 0.000 1.268 10 L HN 0.381 nan 8.230 nan 0.000 0.428 11 I N 3.943 124.617 120.570 0.173 0.000 2.336 11 I HA 0.425 4.612 4.170 0.029 0.000 0.292 11 I C 0.173 176.450 176.117 0.267 0.000 0.991 11 I CA -0.477 60.938 61.300 0.193 0.000 1.227 11 I CB 1.440 39.530 38.000 0.151 0.000 1.366 11 I HN 0.301 nan 8.210 nan 0.000 0.466 12 V N 3.499 123.542 119.914 0.214 0.000 3.074 12 V HA 0.564 4.702 4.120 0.029 0.000 0.314 12 V C 0.724 176.906 176.094 0.147 0.000 1.117 12 V CA -0.917 61.510 62.300 0.211 0.000 1.014 12 V CB 2.430 34.393 31.823 0.234 0.000 1.057 12 V HN 0.753 nan 8.190 nan 0.000 0.438 13 K N -0.017 120.457 120.400 0.125 0.000 2.186 13 K HA 0.087 4.424 4.320 0.029 0.000 0.202 13 K C 0.243 176.889 176.600 0.076 0.000 1.052 13 K CA 1.197 57.535 56.287 0.085 0.000 0.965 13 K CB 0.254 32.792 32.500 0.064 0.000 0.746 13 K HN 0.895 nan 8.250 nan 0.000 0.457 14 D N 0.667 121.121 120.400 0.090 0.000 2.389 14 D HA 0.018 4.675 4.640 0.029 0.000 0.256 14 D C 0.481 176.848 176.300 0.111 0.000 1.239 14 D CA -0.258 53.784 54.000 0.069 0.000 0.925 14 D CB 1.492 42.297 40.800 0.009 0.000 1.145 14 D HN 0.016 nan 8.370 nan 0.000 0.542 15 L N 4.888 126.184 121.223 0.122 0.000 2.012 15 L HA -0.152 4.205 4.340 0.029 0.000 0.210 15 L C 1.530 178.505 176.870 0.175 0.000 1.073 15 L CA 1.852 56.791 54.840 0.165 0.000 0.748 15 L CB -0.386 41.763 42.059 0.150 0.000 0.891 15 L HN 0.339 nan 8.230 nan 0.000 0.431 16 N N -0.229 118.546 118.700 0.125 0.000 2.166 16 N HA -0.215 4.543 4.740 0.029 0.000 0.186 16 N C 1.833 177.415 175.510 0.120 0.000 1.019 16 N CA 1.379 54.501 53.050 0.120 0.000 0.856 16 N CB -0.263 38.268 38.487 0.073 0.000 0.993 16 N HN 0.458 nan 8.380 nan 0.000 0.426 17 K N 0.411 120.856 120.400 0.075 0.000 2.103 17 K HA 0.014 4.352 4.320 0.029 0.000 0.204 17 K C 1.559 178.315 176.600 0.259 0.000 1.052 17 K CA 1.104 57.404 56.287 0.022 0.000 0.945 17 K CB 0.061 32.415 32.500 -0.242 0.000 0.722 17 K HN 0.019 nan 8.250 nan 0.000 0.443 18 T N 0.293 115.031 114.554 0.306 0.000 2.867 18 T HA -0.081 4.287 4.350 0.029 0.000 0.268 18 T C 1.617 176.514 174.700 0.328 0.000 1.057 18 T CA 1.557 63.891 62.100 0.389 0.000 1.136 18 T CB -0.175 68.865 68.868 0.287 0.000 0.874 18 T HN 0.318 nan 8.240 nan 0.000 0.466 19 T N 1.979 116.687 114.554 0.258 0.000 2.674 19 T HA -0.020 4.347 4.350 0.029 0.000 0.265 19 T C 2.412 177.214 174.700 0.170 0.000 1.039 19 T CA 1.204 63.429 62.100 0.209 0.000 1.150 19 T CB -0.524 68.558 68.868 0.356 0.000 0.864 19 T HN 0.418 nan 8.240 nan 0.000 0.427 20 A N 0.905 123.854 122.820 0.216 0.000 1.972 20 A HA -0.038 4.299 4.320 0.029 0.000 0.219 20 A C 2.003 179.712 177.584 0.208 0.000 1.169 20 A CA 1.432 53.579 52.037 0.185 0.000 0.635 20 A CB -0.925 18.178 19.000 0.172 0.000 0.810 20 A HN 0.536 nan 8.150 nan 0.000 0.446 21 F N 0.661 120.702 119.950 0.151 0.000 2.051 21 F HA -0.138 4.407 4.527 0.029 0.000 0.296 21 F C 1.858 177.674 175.800 0.027 0.000 1.122 21 F CA 1.912 59.987 58.000 0.126 0.000 1.201 21 F CB -0.394 38.725 39.000 0.198 0.000 0.978 21 F HN 0.125 nan 8.300 nan 0.000 0.472 22 L N 0.074 121.306 121.223 0.015 0.000 2.127 22 L HA -0.232 4.125 4.340 0.029 0.000 0.211 22 L C 2.450 179.225 176.870 -0.158 0.000 1.089 22 L CA 1.425 56.160 54.840 -0.176 0.000 0.757 22 L CB -0.798 41.034 42.059 -0.378 0.000 0.899 22 L HN 0.354 nan 8.230 nan 0.000 0.434 23 Q N -0.638 119.100 119.800 -0.103 0.000 2.137 23 Q HA -0.098 4.260 4.340 0.029 0.000 0.198 23 Q C 1.951 177.915 176.000 -0.059 0.000 0.960 23 Q CA 0.917 56.703 55.803 -0.029 0.000 0.847 23 Q CB 0.002 28.773 28.738 0.056 0.000 0.915 23 Q HN 0.502 nan 8.270 nan 0.000 0.448 24 N N 0.676 119.321 118.700 -0.093 0.000 2.171 24 N HA -0.064 4.693 4.740 0.029 0.000 0.184 24 N C 1.817 177.190 175.510 -0.229 0.000 1.021 24 N CA 1.127 54.104 53.050 -0.122 0.000 0.854 24 N CB 0.044 38.480 38.487 -0.083 0.000 0.994 24 N HN 0.252 nan 8.380 nan 0.000 0.426 25 I N -0.903 119.414 120.570 -0.421 0.000 2.385 25 I HA -0.061 4.126 4.170 0.029 0.000 0.244 25 I C 0.735 176.485 176.117 -0.611 0.000 1.089 25 I CA 0.881 61.794 61.300 -0.645 0.000 1.410 25 I CB -0.180 37.104 38.000 -1.193 0.000 1.117 25 I HN -0.085 nan 8.210 nan 0.000 0.429 26 F N 0.571 120.306 119.950 -0.358 0.000 2.641 26 F HA 0.248 4.791 4.527 0.027 0.000 0.302 26 F C 0.951 176.633 175.800 -0.196 0.000 1.098 26 F CA -0.190 57.613 58.000 -0.328 0.000 1.318 26 F CB -0.934 37.745 39.000 -0.535 0.000 1.035 26 F HN 0.144 nan 8.300 nan 0.000 0.551 27 N N 1.086 119.779 118.700 -0.012 0.000 2.716 27 N HA -0.222 4.535 4.740 0.029 0.000 0.250 27 N C 0.149 175.688 175.510 0.049 0.000 1.033 27 N CA -0.067 52.990 53.050 0.013 0.000 0.727 27 N CB -0.417 38.083 38.487 0.021 0.000 0.950 27 N HN 0.325 nan 8.380 nan 0.000 0.541 28 A N 1.028 123.872 122.820 0.040 0.000 2.483 28 A HA 0.121 4.458 4.320 0.029 0.000 0.238 28 A C 0.412 178.137 177.584 0.236 0.000 1.070 28 A CA 0.226 52.320 52.037 0.094 0.000 0.770 28 A CB 0.439 19.400 19.000 -0.066 0.000 1.008 28 A HN 0.544 nan 8.150 nan 0.000 0.497 29 E N 1.847 122.224 120.200 0.296 0.000 2.113 29 E HA 0.254 4.622 4.350 0.029 0.000 0.273 29 E C -0.336 176.438 176.600 0.290 0.000 0.924 29 E CA -0.391 56.164 56.400 0.258 0.000 0.764 29 E CB 0.637 30.424 29.700 0.145 0.000 1.104 29 E HN 0.711 nan 8.360 nan 0.000 0.406 30 E N 4.959 125.280 120.200 0.200 0.000 2.366 30 E HA 0.039 4.407 4.350 0.029 0.000 0.266 30 E C 0.582 177.113 176.600 -0.114 0.000 1.015 30 E CA 0.096 56.359 56.400 -0.230 0.000 0.906 30 E CB 0.467 30.042 29.700 -0.209 0.000 0.979 30 E HN 0.709 nan 8.360 nan 0.000 0.443 31 I N 2.075 122.576 120.570 -0.114 0.000 4.338 31 I HA 0.366 4.554 4.170 0.029 0.000 0.329 31 I C -0.777 175.373 176.117 0.054 0.000 1.378 31 I CA -0.664 60.632 61.300 -0.006 0.000 1.170 31 I CB 0.457 38.476 38.000 0.031 0.000 1.206 31 I HN 0.383 nan 8.210 nan 0.000 0.432 32 Y N 0.663 120.844 120.300 -0.198 0.000 2.521 32 Y HA 0.654 5.224 4.550 0.035 0.000 0.328 32 Y C -1.647 174.046 175.900 -0.345 0.000 1.151 32 Y CA -0.863 57.070 58.100 -0.278 0.000 1.054 32 Y CB 1.835 40.046 38.460 -0.414 0.000 1.338 32 Y HN 0.007 nan 8.280 nan 0.000 0.453 33 S N 3.573 118.649 115.700 -1.040 0.000 2.546 33 S HA 0.841 5.328 4.470 0.029 0.000 0.272 33 S C -1.651 172.406 174.600 -0.906 0.000 1.140 33 S CA 0.005 57.757 58.200 -0.746 0.000 0.920 33 S CB 1.511 64.482 63.200 -0.382 0.000 1.083 33 S HN 0.979 nan 8.310 nan 0.000 0.476 34 S N 2.247 117.608 115.700 -0.565 0.000 2.643 34 S HA 0.932 5.420 4.470 0.029 0.000 0.270 34 S C -0.621 173.902 174.600 -0.129 0.000 1.166 34 S CA 0.362 58.352 58.200 -0.350 0.000 0.815 34 S CB 1.118 64.137 63.200 -0.302 0.000 1.139 34 S HN 2.281 nan 8.310 nan 0.000 0.472 35 G N 1.646 110.417 108.800 -0.047 0.000 2.627 35 G HA2 0.325 4.302 3.960 0.029 0.000 0.680 35 G HA3 0.325 4.302 3.960 0.029 0.000 0.680 35 G C -2.054 172.865 174.900 0.032 0.000 1.341 35 G CA -0.258 44.848 45.100 0.010 0.000 0.835 35 G HN 0.758 nan 8.290 nan 0.000 0.643 36 D N 1.145 121.589 120.400 0.074 0.000 2.478 36 D HA 0.280 4.937 4.640 0.029 0.000 0.240 36 D C 1.020 177.383 176.300 0.105 0.000 1.364 36 D CA -0.715 53.346 54.000 0.100 0.000 0.987 36 D CB 1.616 42.530 40.800 0.189 0.000 1.328 36 D HN 0.453 nan 8.370 nan 0.000 0.584 37 K N 1.406 121.847 120.400 0.069 0.000 2.103 37 K HA -0.156 4.182 4.320 0.029 0.000 0.207 37 K C 1.560 178.207 176.600 0.078 0.000 1.048 37 K CA 1.999 58.323 56.287 0.061 0.000 0.930 37 K CB 0.148 32.673 32.500 0.041 0.000 0.716 37 K HN 0.479 nan 8.250 nan 0.000 0.444 38 T N -2.237 112.371 114.554 0.089 0.000 3.055 38 T HA -0.067 4.300 4.350 0.029 0.000 0.265 38 T C 1.231 176.051 174.700 0.199 0.000 1.111 38 T CA 0.314 62.474 62.100 0.100 0.000 1.118 38 T CB -0.062 68.839 68.868 0.055 0.000 0.909 38 T HN 0.139 nan 8.240 nan 0.000 0.501 39 F N 1.864 121.817 119.950 0.005 0.000 2.653 39 F HA 0.512 5.051 4.527 0.020 0.000 0.304 39 F C 1.165 176.971 175.800 0.011 0.000 1.092 39 F CA -1.278 56.726 58.000 0.007 0.000 1.279 39 F CB -0.250 38.753 39.000 0.005 0.000 1.044 39 F HN 0.277 nan 8.300 nan 0.000 0.564 40 S N 1.165 116.923 115.700 0.095 0.000 3.706 40 S HA -0.207 4.280 4.470 0.029 0.000 0.363 40 S C -0.562 174.016 174.600 -0.036 0.000 0.999 40 S CA 0.311 58.514 58.200 0.006 0.000 1.143 40 S CB -1.869 61.310 63.200 -0.034 0.000 0.902 40 S HN 0.300 nan 8.310 nan 0.000 0.476 41 L N 3.015 124.247 121.223 0.016 0.000 2.342 41 L HA 0.458 4.815 4.340 0.029 0.000 0.276 41 L C 0.775 177.668 176.870 0.039 0.000 0.997 41 L CA -0.442 54.405 54.840 0.012 0.000 0.838 41 L CB 1.886 43.973 42.059 0.047 0.000 1.224 41 L HN 0.518 nan 8.230 nan 0.000 0.416 42 S N 2.289 118.012 115.700 0.038 0.000 2.558 42 S HA 0.094 4.581 4.470 0.029 0.000 0.291 42 S C -0.005 174.629 174.600 0.058 0.000 1.306 42 S CA -0.454 57.778 58.200 0.052 0.000 1.056 42 S CB 0.412 63.649 63.200 0.062 0.000 0.836 42 S HN 0.479 nan 8.310 nan 0.000 0.504 43 K N 2.357 122.792 120.400 0.057 0.000 2.270 43 K HA 0.293 4.631 4.320 0.029 0.000 0.276 43 K C 0.355 177.001 176.600 0.076 0.000 1.023 43 K CA -0.163 56.153 56.287 0.049 0.000 0.955 43 K CB 0.424 32.954 32.500 0.049 0.000 0.975 43 K HN 0.906 nan 8.250 nan 0.000 0.471 44 E N 1.524 121.756 120.200 0.054 0.000 2.407 44 E HA 0.418 4.785 4.350 0.029 0.000 0.279 44 E C -1.527 175.097 176.600 0.039 0.000 1.012 44 E CA -1.153 55.316 56.400 0.115 0.000 0.800 44 E CB 1.732 31.545 29.700 0.188 0.000 1.276 44 E HN 0.293 nan 8.360 nan 0.000 0.452 45 K N 1.303 121.804 120.400 0.169 0.000 2.502 45 K HA 0.478 4.816 4.320 0.029 0.000 0.257 45 K C -1.438 175.394 176.600 0.387 0.000 0.938 45 K CA -0.686 55.633 56.287 0.053 0.000 0.819 45 K CB 2.075 34.557 32.500 -0.031 0.000 1.333 45 K HN 0.402 nan 8.250 nan 0.000 0.434 46 F N 2.087 122.051 119.950 0.022 0.000 2.495 46 F HA 0.528 5.074 4.527 0.031 0.000 0.327 46 F C -0.329 175.378 175.800 -0.156 0.000 1.103 46 F CA -1.077 57.020 58.000 0.161 0.000 0.949 46 F CB 1.187 40.351 39.000 0.273 0.000 1.142 46 F HN 0.295 nan 8.300 nan 0.000 0.457 47 F N 2.285 122.482 119.950 0.412 0.000 2.593 47 F HA 0.605 5.143 4.527 0.017 0.000 0.320 47 F C -0.705 175.226 175.800 0.218 0.000 1.060 47 F CA -0.912 57.236 58.000 0.247 0.000 0.940 47 F CB 1.964 41.068 39.000 0.174 0.000 1.268 47 F HN 0.142 nan 8.300 nan 0.000 0.475 48 L N 3.131 124.560 121.223 0.343 0.000 2.333 48 L HA 0.586 4.944 4.340 0.029 0.000 0.280 48 L C -1.048 175.932 176.870 0.184 0.000 1.004 48 L CA -0.426 54.551 54.840 0.228 0.000 0.820 48 L CB 1.707 43.852 42.059 0.142 0.000 1.247 48 L HN 0.485 nan 8.230 nan 0.000 0.416 49 I N 4.135 124.791 120.570 0.143 0.000 2.476 49 I HA 0.324 4.512 4.170 0.029 0.000 0.281 49 I C 0.563 176.741 176.117 0.102 0.000 1.040 49 I CA -0.520 60.811 61.300 0.052 0.000 1.094 49 I CB 1.737 39.655 38.000 -0.138 0.000 1.219 49 I HN 0.835 nan 8.210 nan 0.000 0.450 50 A N 4.541 127.418 122.820 0.095 0.000 2.791 50 A HA -0.105 4.232 4.320 0.029 0.000 0.292 50 A C 1.401 179.059 177.584 0.123 0.000 1.487 50 A CA 1.019 53.125 52.037 0.116 0.000 0.760 50 A CB -1.838 17.257 19.000 0.158 0.000 1.031 50 A HN 1.858 nan 8.150 nan 0.000 0.503 51 G N -2.839 106.028 108.800 0.112 0.000 2.184 51 G HA2 -0.216 3.761 3.960 0.029 0.000 0.264 51 G HA3 -0.216 3.761 3.960 0.029 0.000 0.264 51 G C 0.074 175.058 174.900 0.140 0.000 0.975 51 G CA 0.560 45.724 45.100 0.107 0.000 0.642 51 G HN 1.552 nan 8.290 nan 0.000 0.536 52 L N -0.344 120.985 121.223 0.176 0.000 2.275 52 L HA 0.458 4.816 4.340 0.029 0.000 0.288 52 L C 0.571 177.610 176.870 0.281 0.000 1.046 52 L CA -1.234 53.733 54.840 0.212 0.000 0.805 52 L CB 0.861 43.056 42.059 0.226 0.000 1.193 52 L HN 0.192 nan 8.230 nan 0.000 0.426 53 W N 6.613 127.951 121.300 0.064 0.000 2.529 53 W HA 0.284 4.959 4.660 0.024 0.000 0.319 53 W C -0.964 175.590 176.519 0.059 0.000 1.362 53 W CA -0.719 56.646 57.345 0.034 0.000 1.348 53 W CB 0.156 29.598 29.460 -0.030 0.000 1.403 53 W HN 0.194 nan 8.180 nan 0.000 0.519 54 I N 8.000 128.799 120.570 0.383 0.000 2.378 54 I HA 0.159 4.346 4.170 0.029 0.000 0.291 54 I C 0.046 176.341 176.117 0.297 0.000 0.992 54 I CA -0.973 60.464 61.300 0.227 0.000 1.154 54 I CB 0.697 38.837 38.000 0.233 0.000 1.315 54 I HN 0.363 nan 8.210 nan 0.000 0.448 55 C N 7.914 127.288 119.300 0.124 0.000 2.411 55 C HA 0.723 5.200 4.460 0.029 0.000 0.330 55 C C -0.500 174.673 174.990 0.305 0.000 1.224 55 C CA -0.380 58.791 59.018 0.256 0.000 1.770 55 C CB 0.674 28.440 27.740 0.044 0.000 2.297 55 C HN 0.590 nan 8.230 nan 0.000 0.507 56 I N 6.389 127.213 120.570 0.423 0.000 2.478 56 I HA 0.405 4.592 4.170 0.029 0.000 0.287 56 I C -0.323 175.971 176.117 0.296 0.000 1.042 56 I CA -0.303 61.195 61.300 0.331 0.000 1.067 56 I CB 1.416 39.656 38.000 0.400 0.000 1.233 56 I HN 0.779 nan 8.210 nan 0.000 0.431 57 M N 5.298 125.032 119.600 0.223 0.000 2.253 57 M HA 0.384 4.881 4.480 0.029 0.000 0.314 57 M C -0.332 176.062 176.300 0.157 0.000 1.019 57 M CA -0.499 54.914 55.300 0.187 0.000 0.932 57 M CB 2.083 34.783 32.600 0.167 0.000 1.606 57 M HN 0.548 nan 8.290 nan 0.000 0.430 58 E N 2.915 123.197 120.200 0.137 0.000 2.324 58 E HA 0.498 4.866 4.350 0.029 0.000 0.271 58 E C -0.501 176.156 176.600 0.096 0.000 1.028 58 E CA 0.050 56.520 56.400 0.116 0.000 0.890 58 E CB 0.848 30.607 29.700 0.098 0.000 1.004 58 E HN 0.872 nan 8.360 nan 0.000 0.431 59 G N 2.701 111.557 108.800 0.092 0.000 2.721 59 G HA2 0.134 4.112 3.960 0.029 0.000 0.296 59 G HA3 0.134 4.112 3.960 0.029 0.000 0.296 59 G C -0.565 174.373 174.900 0.063 0.000 1.383 59 G CA -0.480 44.664 45.100 0.074 0.000 0.788 59 G HN 0.524 nan 8.290 nan 0.000 0.500 60 D N 0.013 120.443 120.400 0.050 0.000 2.431 60 D HA 0.172 4.829 4.640 0.029 0.000 0.213 60 D C 0.499 176.818 176.300 0.033 0.000 1.130 60 D CA 0.174 54.197 54.000 0.039 0.000 0.834 60 D CB 0.843 41.661 40.800 0.030 0.000 0.985 60 D HN 0.144 nan 8.370 nan 0.000 0.504 61 S N 1.114 116.837 115.700 0.039 0.000 2.481 61 S HA 0.232 4.719 4.470 0.029 0.000 0.276 61 S C 0.510 175.124 174.600 0.023 0.000 1.247 61 S CA -0.264 57.954 58.200 0.031 0.000 1.053 61 S CB 0.829 64.051 63.200 0.037 0.000 0.925 61 S HN 0.167 nan 8.310 nan 0.000 0.491 62 L N 3.676 124.903 121.223 0.006 0.000 2.305 62 L HA 0.389 4.747 4.340 0.029 0.000 0.281 62 L C 0.426 177.280 176.870 -0.026 0.000 1.085 62 L CA -0.322 54.509 54.840 -0.014 0.000 0.813 62 L CB 0.858 42.908 42.059 -0.015 0.000 1.157 62 L HN 0.578 nan 8.230 nan 0.000 0.436 63 Q N 3.779 123.543 119.800 -0.061 0.000 2.307 63 Q HA 0.186 4.543 4.340 0.029 0.000 0.262 63 Q C -0.407 175.552 176.000 -0.069 0.000 0.961 63 Q CA -0.783 54.981 55.803 -0.065 0.000 0.882 63 Q CB 1.387 30.061 28.738 -0.107 0.000 1.264 63 Q HN 0.564 nan 8.270 nan 0.000 0.446 64 E N 4.052 124.229 120.200 -0.039 0.000 2.392 64 E HA 0.040 4.408 4.350 0.029 0.000 0.256 64 E C -0.744 175.844 176.600 -0.020 0.000 1.145 64 E CA -0.423 55.959 56.400 -0.030 0.000 0.929 64 E CB 0.732 30.423 29.700 -0.016 0.000 0.998 64 E HN 0.588 nan 8.360 nan 0.000 0.442 65 R N 0.693 121.187 120.500 -0.010 0.000 2.347 65 R HA 0.153 4.510 4.340 0.029 0.000 0.304 65 R C -0.330 176.015 176.300 0.074 0.000 1.072 65 R CA 0.348 56.472 56.100 0.040 0.000 0.980 65 R CB 0.277 30.581 30.300 0.007 0.000 0.986 65 R HN 0.800 nan 8.270 nan 0.000 0.448 66 T N 0.532 115.153 114.554 0.112 0.000 2.778 66 T HA 0.140 4.508 4.350 0.029 0.000 0.293 66 T C -0.321 174.491 174.700 0.187 0.000 1.144 66 T CA -0.713 61.459 62.100 0.120 0.000 1.010 66 T CB 0.811 69.722 68.868 0.073 0.000 1.325 66 T HN 0.552 nan 8.240 nan 0.000 0.515 67 Y N 0.943 121.266 120.300 0.039 0.000 2.461 67 Y HA 0.403 4.971 4.550 0.029 0.000 0.277 67 Y C 0.673 176.676 175.900 0.172 0.000 1.182 67 Y CA -1.149 56.987 58.100 0.061 0.000 1.276 67 Y CB -0.458 38.018 38.460 0.025 0.000 1.087 67 Y HN 0.521 nan 8.280 nan 0.000 0.519 68 N N 2.736 121.456 118.700 0.034 0.000 2.483 68 N HA 0.040 4.797 4.740 0.029 0.000 0.264 68 N C -0.501 174.944 175.510 -0.110 0.000 1.197 68 N CA 0.794 53.792 53.050 -0.086 0.000 0.927 68 N CB 0.269 38.714 38.487 -0.069 0.000 1.065 68 N HN 0.505 nan 8.380 nan 0.000 0.461 69 H N -0.243 118.633 119.070 -0.323 0.000 2.948 69 H HA 0.465 5.038 4.556 0.028 0.000 0.315 69 H C -1.220 173.900 175.328 -0.347 0.000 1.360 69 H CA -0.725 55.103 56.048 -0.367 0.000 1.125 69 H CB 0.863 30.383 29.762 -0.403 0.000 1.844 69 H HN 0.240 nan 8.280 nan 0.000 0.529 70 I N 1.050 121.452 120.570 -0.279 0.000 2.474 70 I HA 0.589 4.776 4.170 0.029 0.000 0.294 70 I C -0.279 175.714 176.117 -0.206 0.000 1.005 70 I CA -0.899 60.198 61.300 -0.339 0.000 1.113 70 I CB 1.880 39.657 38.000 -0.371 0.000 1.289 70 I HN 0.752 nan 8.210 nan 0.000 0.436 71 A N 6.287 128.933 122.820 -0.290 0.000 2.330 71 A HA 0.819 5.157 4.320 0.029 0.000 0.313 71 A C -1.169 176.261 177.584 -0.258 0.000 1.124 71 A CA -0.311 51.647 52.037 -0.132 0.000 0.774 71 A CB 0.559 19.531 19.000 -0.046 0.000 1.198 71 A HN 0.515 nan 8.150 nan 0.000 0.465 72 F N 0.503 120.526 119.950 0.121 0.000 2.470 72 F HA 0.459 5.003 4.527 0.028 0.000 0.329 72 F C 0.862 176.708 175.800 0.077 0.000 1.072 72 F CA -0.236 57.828 58.000 0.106 0.000 0.989 72 F CB 1.666 40.770 39.000 0.173 0.000 1.193 72 F HN 0.561 nan 8.300 nan 0.000 0.481 73 Q N 2.815 122.754 119.800 0.232 0.000 2.259 73 Q HA 0.658 5.016 4.340 0.029 0.000 0.249 73 Q C -0.573 175.468 176.000 0.068 0.000 0.914 73 Q CA -0.484 55.390 55.803 0.119 0.000 0.904 73 Q CB 1.985 30.775 28.738 0.087 0.000 1.213 73 Q HN 0.613 nan 8.270 nan 0.000 0.428 74 I N -2.492 118.082 120.570 0.007 0.000 3.279 74 I HA 0.445 4.632 4.170 0.029 0.000 0.315 74 I C -1.107 175.017 176.117 0.013 0.000 1.187 74 I CA -1.423 59.879 61.300 0.003 0.000 0.953 74 I CB 1.960 39.907 38.000 -0.088 0.000 1.279 74 I HN 0.284 nan 8.210 nan 0.000 0.465 75 Q N 1.340 121.173 119.800 0.055 0.000 2.230 75 Q HA 0.306 4.663 4.340 0.029 0.000 0.248 75 Q C 0.966 176.980 176.000 0.023 0.000 0.915 75 Q CA -0.043 55.776 55.803 0.026 0.000 0.900 75 Q CB 1.764 30.524 28.738 0.036 0.000 1.229 75 Q HN 0.890 nan 8.270 nan 0.000 0.439 76 S N 1.141 116.838 115.700 -0.004 0.000 2.399 76 S HA -0.213 4.275 4.470 0.029 0.000 0.231 76 S C 1.145 175.754 174.600 0.013 0.000 1.022 76 S CA 1.495 59.694 58.200 -0.002 0.000 0.983 76 S CB -0.062 63.130 63.200 -0.013 0.000 0.803 76 S HN 0.595 nan 8.310 nan 0.000 0.480 77 E N 1.838 122.046 120.200 0.012 0.000 2.118 77 E HA -0.109 4.258 4.350 0.029 0.000 0.195 77 E C 1.812 178.419 176.600 0.012 0.000 0.992 77 E CA 1.474 57.879 56.400 0.008 0.000 0.804 77 E CB -0.281 29.420 29.700 0.002 0.000 0.741 77 E HN 0.733 nan 8.360 nan 0.000 0.458 78 E N 0.057 120.281 120.200 0.039 0.000 2.489 78 E HA 0.011 4.379 4.350 0.029 0.000 0.193 78 E C 1.438 178.112 176.600 0.124 0.000 1.057 78 E CA -0.118 56.313 56.400 0.052 0.000 0.866 78 E CB 0.407 30.166 29.700 0.098 0.000 0.916 78 E HN 0.040 nan 8.360 nan 0.000 0.500 79 V N 1.788 121.761 119.914 0.099 0.000 2.332 79 V HA -0.287 3.850 4.120 0.029 0.000 0.248 79 V C 1.708 177.841 176.094 0.066 0.000 1.055 79 V CA 1.944 64.304 62.300 0.099 0.000 1.038 79 V CB -0.296 31.559 31.823 0.055 0.000 0.651 79 V HN 0.314 nan 8.190 nan 0.000 0.450 80 D N -0.490 119.925 120.400 0.024 0.000 2.117 80 D HA -0.169 4.488 4.640 0.029 0.000 0.197 80 D C 2.233 178.514 176.300 -0.032 0.000 0.987 80 D CA 1.125 55.124 54.000 -0.001 0.000 0.829 80 D CB -0.203 40.591 40.800 -0.010 0.000 0.961 80 D HN 0.399 nan 8.370 nan 0.000 0.460 81 E N 0.505 120.663 120.200 -0.071 0.000 2.051 81 E HA -0.174 4.193 4.350 0.029 0.000 0.192 81 E C 2.101 178.582 176.600 -0.199 0.000 0.991 81 E CA 0.916 57.219 56.400 -0.161 0.000 0.799 81 E CB -0.317 29.235 29.700 -0.247 0.000 0.748 81 E HN 0.457 nan 8.360 nan 0.000 0.449 82 Y N 0.568 120.791 120.300 -0.128 0.000 2.293 82 Y HA -0.149 4.417 4.550 0.028 0.000 0.291 82 Y C 2.673 178.444 175.900 -0.215 0.000 1.137 82 Y CA 1.625 59.608 58.100 -0.195 0.000 1.202 82 Y CB -0.124 38.216 38.460 -0.201 0.000 0.990 82 Y HN 0.067 nan 8.280 nan 0.000 0.537 83 T N -0.042 114.517 114.554 0.007 0.000 2.746 83 T HA -0.231 4.136 4.350 0.029 0.000 0.267 83 T C 1.660 176.327 174.700 -0.056 0.000 1.039 83 T CA 1.809 63.888 62.100 -0.034 0.000 1.142 83 T CB -0.310 68.558 68.868 -0.001 0.000 0.866 83 T HN 0.624 nan 8.240 nan 0.000 0.444 84 E N 1.251 121.417 120.200 -0.057 0.000 2.107 84 E HA -0.098 4.269 4.350 0.029 0.000 0.191 84 E C 2.322 178.875 176.600 -0.078 0.000 0.982 84 E CA 0.654 57.020 56.400 -0.057 0.000 0.809 84 E CB -0.228 29.439 29.700 -0.056 0.000 0.756 84 E HN 0.327 nan 8.360 nan 0.000 0.459 85 R N 0.880 121.312 120.500 -0.113 0.000 2.080 85 R HA -0.115 4.242 4.340 0.029 0.000 0.236 85 R C 2.374 178.589 176.300 -0.142 0.000 1.137 85 R CA 1.894 57.911 56.100 -0.137 0.000 0.943 85 R CB -0.280 29.907 30.300 -0.188 0.000 0.846 85 R HN 0.265 nan 8.270 nan 0.000 0.431 86 I N 0.617 121.071 120.570 -0.192 0.000 2.179 86 I HA -0.285 3.903 4.170 0.029 0.000 0.242 86 I C 2.540 178.599 176.117 -0.097 0.000 1.088 86 I CA 1.352 62.507 61.300 -0.242 0.000 1.357 86 I CB -0.254 37.477 38.000 -0.449 0.000 1.051 86 I HN 0.222 nan 8.210 nan 0.000 0.409 87 K N 0.934 121.297 120.400 -0.063 0.000 2.103 87 K HA -0.199 4.138 4.320 0.029 0.000 0.207 87 K C 2.129 178.733 176.600 0.007 0.000 1.048 87 K CA 1.501 57.785 56.287 -0.006 0.000 0.930 87 K CB -0.128 32.370 32.500 -0.003 0.000 0.716 87 K HN 0.335 nan 8.250 nan 0.000 0.444 88 A N 0.662 123.474 122.820 -0.014 0.000 2.015 88 A HA -0.093 4.245 4.320 0.029 0.000 0.219 88 A C 1.890 179.490 177.584 0.025 0.000 1.163 88 A CA 1.067 53.103 52.037 -0.001 0.000 0.646 88 A CB -0.411 18.575 19.000 -0.023 0.000 0.806 88 A HN 0.280 nan 8.150 nan 0.000 0.448 89 L N -1.410 119.832 121.223 0.031 0.000 2.478 89 L HA 0.087 4.444 4.340 0.029 0.000 0.223 89 L C 1.848 178.808 176.870 0.150 0.000 1.140 89 L CA 0.626 55.523 54.840 0.095 0.000 0.842 89 L CB -0.406 41.716 42.059 0.104 0.000 0.953 89 L HN 0.589 nan 8.230 nan 0.000 0.452 90 G N 0.449 109.319 108.800 0.117 0.000 2.162 90 G HA2 -0.272 3.705 3.960 0.029 0.000 0.260 90 G HA3 -0.272 3.705 3.960 0.029 0.000 0.260 90 G C 0.435 175.443 174.900 0.179 0.000 0.976 90 G CA 0.295 45.476 45.100 0.136 0.000 0.655 90 G HN 0.274 nan 8.290 nan 0.000 0.533 91 V N -1.822 118.209 119.914 0.195 0.000 3.003 91 V HA 0.681 4.819 4.120 0.029 0.000 0.305 91 V C 0.788 177.011 176.094 0.214 0.000 1.078 91 V CA -0.318 62.105 62.300 0.205 0.000 1.083 91 V CB 1.577 33.538 31.823 0.229 0.000 1.039 91 V HN 0.463 nan 8.190 nan 0.000 0.481 92 E N 2.577 122.921 120.200 0.239 0.000 2.366 92 E HA 0.307 4.675 4.350 0.029 0.000 0.266 92 E C -0.621 176.213 176.600 0.389 0.000 1.015 92 E CA -0.123 56.439 56.400 0.270 0.000 0.906 92 E CB 0.495 30.325 29.700 0.217 0.000 0.979 92 E HN 0.730 nan 8.360 nan 0.000 0.443 93 M N 3.770 123.550 119.600 0.299 0.000 2.464 93 M HA 0.341 4.839 4.480 0.029 0.000 0.308 93 M C -0.594 175.859 176.300 0.255 0.000 1.127 93 M CA -0.863 54.615 55.300 0.298 0.000 0.913 93 M CB 2.287 35.010 32.600 0.205 0.000 1.689 93 M HN 0.271 nan 8.290 nan 0.000 0.445 94 K N 3.232 123.790 120.400 0.263 0.000 2.205 94 K HA 0.421 4.759 4.320 0.029 0.000 0.279 94 K C -2.253 174.447 176.600 0.166 0.000 1.027 94 K CA -1.525 54.881 56.287 0.199 0.000 0.932 94 K CB 0.531 33.132 32.500 0.169 0.000 1.032 94 K HN 0.367 nan 8.250 nan 0.000 0.466 95 P HA -0.040 nan 4.420 nan 0.000 0.268 95 P C -0.537 176.826 177.300 0.106 0.000 1.204 95 P CA 0.025 63.183 63.100 0.097 0.000 0.768 95 P CB 0.613 32.353 31.700 0.067 0.000 0.842 96 E N 2.948 123.214 120.200 0.108 0.000 2.442 96 E HA -0.020 4.348 4.350 0.029 0.000 0.262 96 E C -0.092 176.562 176.600 0.090 0.000 1.004 96 E CA -0.283 56.188 56.400 0.119 0.000 0.928 96 E CB 0.466 30.226 29.700 0.099 0.000 0.937 96 E HN 0.236 nan 8.360 nan 0.000 0.446 97 R N 3.362 123.921 120.500 0.097 0.000 2.691 97 R HA 0.420 4.778 4.340 0.029 0.000 0.259 97 R C -2.255 174.082 176.300 0.063 0.000 1.048 97 R CA -2.402 53.736 56.100 0.065 0.000 1.086 97 R CB -0.329 29.999 30.300 0.048 0.000 1.166 97 R HN 0.508 nan 8.270 nan 0.000 0.526 98 P HA 0.092 nan 4.420 nan 0.000 0.267 98 P C -0.480 176.850 177.300 0.050 0.000 1.209 98 P CA -0.057 63.068 63.100 0.041 0.000 0.763 98 P CB 0.426 32.144 31.700 0.029 0.000 0.816 99 R N 2.149 122.681 120.500 0.052 0.000 2.566 99 R HA 0.057 4.414 4.340 0.029 0.000 0.273 99 R C -0.285 176.047 176.300 0.054 0.000 0.981 99 R CA 0.198 56.333 56.100 0.059 0.000 1.091 99 R CB -0.570 29.759 30.300 0.049 0.000 0.924 99 R HN 0.228 nan 8.270 nan 0.000 0.411 100 V N 4.285 124.237 119.914 0.065 0.000 2.417 100 V HA 0.127 4.264 4.120 0.029 0.000 0.291 100 V C 0.442 176.570 176.094 0.056 0.000 1.024 100 V CA -0.819 61.516 62.300 0.057 0.000 0.861 100 V CB 1.673 33.534 31.823 0.063 0.000 0.985 100 V HN 0.610 nan 8.190 nan 0.000 0.436 101 Q N 3.276 123.102 119.800 0.043 0.000 2.242 101 Q HA 0.350 4.708 4.340 0.029 0.000 0.284 101 Q C 1.230 177.255 176.000 0.042 0.000 1.130 101 Q CA 0.939 56.765 55.803 0.037 0.000 0.940 101 Q CB 0.169 28.923 28.738 0.027 0.000 1.146 101 Q HN 1.189 nan 8.270 nan 0.000 0.388 102 G N 2.889 111.716 108.800 0.044 0.000 2.201 102 G HA2 -0.213 3.764 3.960 0.029 0.000 0.212 102 G HA3 -0.213 3.764 3.960 0.029 0.000 0.212 102 G C -0.337 174.611 174.900 0.080 0.000 0.994 102 G CA -0.410 44.718 45.100 0.047 0.000 0.644 102 G HN 0.573 nan 8.290 nan 0.000 0.508 103 E N 0.488 120.749 120.200 0.101 0.000 2.255 103 E HA 0.543 4.910 4.350 0.029 0.000 0.256 103 E C 0.898 177.600 176.600 0.170 0.000 0.887 103 E CA -0.479 56.025 56.400 0.173 0.000 0.782 103 E CB 1.614 31.411 29.700 0.161 0.000 1.214 103 E HN 0.399 nan 8.360 nan 0.000 0.417 104 G N 2.459 111.352 108.800 0.156 0.000 2.379 104 G HA2 -0.018 3.959 3.960 0.029 0.000 0.287 104 G HA3 -0.018 3.959 3.960 0.029 0.000 0.287 104 G C 0.126 175.094 174.900 0.113 0.000 1.422 104 G CA -0.522 44.611 45.100 0.056 0.000 1.081 104 G HN 0.314 nan 8.290 nan 0.000 0.569 105 R N -0.489 120.046 120.500 0.058 0.000 2.441 105 R HA 0.418 4.776 4.340 0.029 0.000 0.284 105 R C -0.645 175.742 176.300 0.146 0.000 1.070 105 R CA -0.002 56.155 56.100 0.094 0.000 1.047 105 R CB 1.083 31.416 30.300 0.054 0.000 1.016 105 R HN 0.280 nan 8.270 nan 0.000 0.477 106 S N 2.364 118.163 115.700 0.166 0.000 2.526 106 S HA 0.576 5.063 4.470 0.029 0.000 0.293 106 S C -0.214 174.404 174.600 0.031 0.000 1.092 106 S CA -0.683 57.575 58.200 0.097 0.000 0.980 106 S CB 1.572 64.853 63.200 0.134 0.000 1.048 106 S HN 0.385 nan 8.310 nan 0.000 0.483 107 I N 3.047 123.555 120.570 -0.104 0.000 2.406 107 I HA 0.420 4.608 4.170 0.029 0.000 0.290 107 I C -1.479 174.600 176.117 -0.064 0.000 0.999 107 I CA -0.650 60.660 61.300 0.018 0.000 1.124 107 I CB 1.298 39.320 38.000 0.037 0.000 1.289 107 I HN 0.562 nan 8.210 nan 0.000 0.441 108 Y N 6.710 127.144 120.300 0.223 0.000 2.364 108 Y HA 0.652 5.219 4.550 0.028 0.000 0.340 108 Y C -0.273 175.788 175.900 0.268 0.000 0.975 108 Y CA -0.804 57.384 58.100 0.147 0.000 1.089 108 Y CB 1.631 40.084 38.460 -0.012 0.000 1.192 108 Y HN 0.450 nan 8.280 nan 0.000 0.454 109 F N -0.089 119.905 119.950 0.073 0.000 2.693 109 F HA 0.746 5.289 4.527 0.027 0.000 0.309 109 F C -2.170 173.682 175.800 0.087 0.000 1.129 109 F CA -1.883 56.179 58.000 0.105 0.000 0.948 109 F CB 1.301 40.398 39.000 0.162 0.000 1.315 109 F HN 0.240 nan 8.300 nan 0.000 0.447 110 Y N 0.897 121.376 120.300 0.298 0.000 2.528 110 Y HA 0.421 4.987 4.550 0.027 0.000 0.335 110 Y C 0.199 176.168 175.900 0.114 0.000 1.093 110 Y CA -0.617 57.591 58.100 0.180 0.000 1.134 110 Y CB 1.075 39.586 38.460 0.085 0.000 1.253 110 Y HN 0.754 nan 8.280 nan 0.000 0.478 111 D N -0.244 120.230 120.400 0.122 0.000 2.475 111 D HA 0.091 4.749 4.640 0.029 0.000 0.286 111 D C 0.031 175.979 176.300 -0.585 0.000 1.205 111 D CA -0.233 53.322 54.000 -0.741 0.000 1.092 111 D CB -0.038 40.439 40.800 -0.538 0.000 1.147 111 D HN 0.434 nan 8.370 nan 0.000 0.575 112 F N -1.299 118.539 119.950 -0.186 0.000 2.732 112 F HA 0.267 4.816 4.527 0.036 0.000 0.303 112 F C 0.216 176.001 175.800 -0.026 0.000 1.110 112 F CA -0.302 57.656 58.000 -0.070 0.000 1.355 112 F CB 0.099 39.057 39.000 -0.069 0.000 1.081 112 F HN 0.010 nan 8.300 nan 0.000 0.565 113 D N -0.620 119.835 120.400 0.092 0.000 2.895 113 D HA 0.138 4.796 4.640 0.029 0.000 0.350 113 D C -0.144 176.031 176.300 -0.208 0.000 1.389 113 D CA -0.114 53.884 54.000 -0.004 0.000 0.812 113 D CB -0.162 40.681 40.800 0.072 0.000 1.164 113 D HN -0.151 nan 8.370 nan 0.000 0.455 114 N N 0.595 119.241 118.700 -0.090 0.000 2.708 114 N HA -0.208 4.549 4.740 0.029 0.000 0.251 114 N C -1.084 174.416 175.510 -0.018 0.000 1.123 114 N CA 0.793 53.812 53.050 -0.053 0.000 0.739 114 N CB -1.664 36.748 38.487 -0.126 0.000 1.113 114 N HN 0.576 nan 8.380 nan 0.000 0.561 115 H N -0.104 119.045 119.070 0.132 0.000 2.604 115 H HA 0.378 4.949 4.556 0.025 0.000 0.306 115 H C 0.352 175.580 175.328 -0.166 0.000 1.075 115 H CA -0.775 55.230 56.048 -0.071 0.000 1.357 115 H CB 0.932 30.621 29.762 -0.121 0.000 1.426 115 H HN 0.076 nan 8.280 nan 0.000 0.470 116 L N 4.914 126.012 121.223 -0.208 0.000 2.281 116 L HA 0.314 4.671 4.340 0.029 0.000 0.285 116 L C -1.452 175.082 176.870 -0.561 0.000 1.074 116 L CA 0.119 54.692 54.840 -0.445 0.000 0.817 116 L CB -0.515 41.312 42.059 -0.386 0.000 1.168 116 L HN 0.414 nan 8.230 nan 0.000 0.434 117 F N 3.343 123.019 119.950 -0.456 0.000 2.483 117 F HA 0.601 5.143 4.527 0.026 0.000 0.329 117 F C 0.203 175.682 175.800 -0.534 0.000 1.064 117 F CA -0.505 57.218 58.000 -0.462 0.000 0.986 117 F CB 1.610 40.239 39.000 -0.619 0.000 1.218 117 F HN 0.498 nan 8.300 nan 0.000 0.484 118 E N 2.249 122.438 120.200 -0.019 0.000 2.290 118 E HA 0.448 4.815 4.350 0.029 0.000 0.274 118 E C -1.989 174.695 176.600 0.140 0.000 0.889 118 E CA -0.579 55.737 56.400 -0.140 0.000 0.760 118 E CB 1.649 31.118 29.700 -0.386 0.000 1.206 118 E HN 0.599 nan 8.360 nan 0.000 0.419 119 L N 4.330 125.623 121.223 0.118 0.000 2.280 119 L HA 0.390 4.747 4.340 0.029 0.000 0.287 119 L C -0.639 176.263 176.870 0.052 0.000 1.023 119 L CA -0.805 54.092 54.840 0.094 0.000 0.819 119 L CB 0.986 43.008 42.059 -0.062 0.000 1.212 119 L HN 0.551 nan 8.230 nan 0.000 0.420 120 H N 2.718 121.772 119.070 -0.027 0.000 2.505 120 H HA 0.478 5.051 4.556 0.029 0.000 0.338 120 H C 0.034 175.364 175.328 0.003 0.000 1.057 120 H CA -0.511 55.522 56.048 -0.025 0.000 1.202 120 H CB 2.064 31.818 29.762 -0.014 0.000 1.466 120 H HN 0.599 nan 8.280 nan 0.000 0.499 121 A N 3.769 126.369 122.820 -0.366 0.000 2.345 121 A HA 0.380 4.717 4.320 0.029 0.000 0.225 121 A C 1.107 178.396 177.584 -0.492 0.000 1.243 121 A CA 0.391 52.237 52.037 -0.318 0.000 0.875 121 A CB -0.311 18.611 19.000 -0.130 0.000 0.929 121 A HN 0.738 nan 8.150 nan 0.000 0.502 122 G N -0.991 107.084 108.800 -1.208 0.000 2.753 122 G HA2 0.562 4.539 3.960 0.029 0.000 0.285 122 G HA3 0.562 4.539 3.960 0.029 0.000 0.285 122 G C -0.118 174.650 174.900 -0.219 0.000 1.344 122 G CA 0.259 44.993 45.100 -0.610 0.000 1.050 122 G HN 0.646 nan 8.290 nan 0.000 0.532 123 T N -3.087 111.501 114.554 0.057 0.000 2.841 123 T HA 0.403 4.770 4.350 0.029 0.000 0.296 123 T C 0.858 175.629 174.700 0.118 0.000 1.166 123 T CA -0.491 61.665 62.100 0.093 0.000 1.007 123 T CB 1.511 70.398 68.868 0.031 0.000 1.253 123 T HN 0.464 nan 8.240 nan 0.000 0.511 124 L N 0.682 121.956 121.223 0.084 0.000 2.056 124 L HA 0.176 4.534 4.340 0.029 0.000 0.207 124 L C 2.574 179.472 176.870 0.046 0.000 1.078 124 L CA 1.808 56.689 54.840 0.067 0.000 0.749 124 L CB -0.874 41.216 42.059 0.051 0.000 0.901 124 L HN 0.903 nan 8.230 nan 0.000 0.433 125 E N -0.502 119.715 120.200 0.028 0.000 2.023 125 E HA -0.246 4.121 4.350 0.029 0.000 0.196 125 E C 2.034 178.623 176.600 -0.018 0.000 1.003 125 E CA 1.550 57.950 56.400 -0.000 0.000 0.809 125 E CB -0.079 29.619 29.700 -0.003 0.000 0.755 125 E HN 0.491 nan 8.360 nan 0.000 0.449 126 E N 0.209 120.408 120.200 -0.001 0.000 2.160 126 E HA -0.213 4.155 4.350 0.029 0.000 0.195 126 E C 2.097 178.697 176.600 0.001 0.000 0.991 126 E CA 0.789 57.186 56.400 -0.005 0.000 0.810 126 E CB -0.113 29.594 29.700 0.012 0.000 0.742 126 E HN 0.017 nan 8.360 nan 0.000 0.466 127 R N 0.557 121.075 120.500 0.030 0.000 2.090 127 R HA 0.015 4.373 4.340 0.029 0.000 0.228 127 R C 2.225 178.541 176.300 0.027 0.000 1.110 127 R CA 0.799 56.929 56.100 0.050 0.000 0.973 127 R CB -0.241 30.110 30.300 0.084 0.000 0.869 127 R HN 0.132 nan 8.270 nan 0.000 0.440 128 L N 0.031 121.244 121.223 -0.017 0.000 2.446 128 L HA 0.081 4.438 4.340 0.029 0.000 0.219 128 L C 1.708 178.225 176.870 -0.589 0.000 1.116 128 L CA 0.336 55.102 54.840 -0.124 0.000 0.844 128 L CB -0.170 41.912 42.059 0.039 0.000 0.970 128 L HN 0.013 nan 8.230 nan 0.000 0.457 129 K N 0.749 120.951 120.400 -0.329 0.000 2.283 129 K HA -0.094 4.244 4.320 0.029 0.000 0.202 129 K C 2.489 178.915 176.600 -0.291 0.000 1.048 129 K CA 1.112 57.202 56.287 -0.329 0.000 0.948 129 K CB -0.392 32.013 32.500 -0.159 0.000 0.742 129 K HN 0.313 nan 8.250 nan 0.000 0.458 130 R N 1.605 121.988 120.500 -0.194 0.000 2.081 130 R HA -0.133 4.225 4.340 0.029 0.000 0.235 130 R C 1.585 177.867 176.300 -0.030 0.000 1.131 130 R CA 1.693 57.748 56.100 -0.076 0.000 0.960 130 R CB -1.713 28.585 30.300 -0.003 0.000 0.856 130 R HN 0.407 nan 8.270 nan 0.000 0.436 131 Y N 0.000 120.308 120.300 0.014 0.000 2.660 131 Y HA 0.000 4.567 4.550 0.029 0.000 0.201 131 Y CA 0.000 58.106 58.100 0.011 0.000 1.940 131 Y CB 0.000 38.466 38.460 0.010 0.000 1.050 131 Y HN 0.000 nan 8.280 nan 0.000 0.758