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 1p09_1_A DATA FIRST_RESID 15 DATA SEQUENCE NIVGGXXXXX XXXXIEYSIN NXXXASLcSV GFSATKGFVT AGHcGXXTVN DATA SEQUENCE TARXXXXXXX XXXXXIGGAV VGTFAARXVF XXXXPGNDRA WVSLTSAQTL DATA SEQUENCE LPRVASFVTV RGSTEAAVGA AVcRSGRTTX XXXXXXXXXX XGYQcGTITA DATA SEQUENCE KNVTANYAXE GAVRGLTQGN XXXXXAcRGD SGGSWITSAX XXGQAQGVAS DATA SEQUENCE GGGNNcASQR SSLFERLQPI SQYGLSLVTG 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 15 N HA 0.000 nan 4.740 nan 0.000 0.220 15 N C 0.000 175.492 175.510 -0.029 0.000 1.280 15 N CA 0.000 53.038 53.050 -0.021 0.000 0.885 15 N CB 0.000 38.470 38.487 -0.028 0.000 1.341 16 I N 2.240 122.791 120.570 -0.031 0.000 2.297 16 I HA 0.414 4.584 4.170 0.001 0.000 0.291 16 I C -0.035 176.046 176.117 -0.060 0.000 1.033 16 I CA -0.564 60.701 61.300 -0.059 0.000 1.253 16 I CB 0.514 38.508 38.000 -0.011 0.000 1.396 16 I HN 0.159 nan 8.210 nan 0.000 0.476 17 V N 4.854 124.721 119.914 -0.079 0.000 2.735 17 V HA 0.591 4.712 4.120 0.001 0.000 0.310 17 V C 0.751 176.792 176.094 -0.088 0.000 1.061 17 V CA -0.873 61.406 62.300 -0.036 0.000 0.913 17 V CB 2.148 33.996 31.823 0.041 0.000 1.005 17 V HN 0.883 nan 8.190 nan 0.000 0.428 18 G N 1.919 110.673 108.800 -0.077 0.000 2.414 18 G HA2 0.501 4.461 3.960 0.001 0.000 0.236 18 G HA3 0.501 4.461 3.960 0.001 0.000 0.236 18 G C 0.444 175.266 174.900 -0.129 0.000 1.293 18 G CA 0.894 45.878 45.100 -0.194 0.000 0.869 18 G HN 1.729 nan 8.290 nan 0.000 0.556 30 E N 2.239 122.435 120.200 -0.006 0.000 2.366 30 E HA 0.492 4.843 4.350 0.001 0.000 0.266 30 E C -1.815 174.839 176.600 0.091 0.000 1.051 30 E CA -0.377 56.025 56.400 0.003 0.000 0.884 30 E CB 1.130 30.817 29.700 -0.022 0.000 1.006 30 E HN 0.558 nan 8.360 nan 0.000 0.417 31 Y N 0.082 120.363 120.300 -0.032 0.000 2.571 31 Y HA 0.523 5.073 4.550 -0.000 0.000 0.341 31 Y C -1.068 174.862 175.900 0.051 0.000 1.076 31 Y CA -1.081 57.029 58.100 0.015 0.000 1.029 31 Y CB 0.969 39.456 38.460 0.044 0.000 1.308 31 Y HN 0.407 nan 8.280 nan 0.000 0.461 32 S N 2.018 117.754 115.700 0.060 0.000 2.664 32 S HA 0.841 5.312 4.470 0.001 0.000 0.304 32 S C -1.197 173.471 174.600 0.112 0.000 1.099 32 S CA -0.675 57.506 58.200 -0.031 0.000 1.003 32 S CB 1.688 64.891 63.200 0.005 0.000 1.092 32 S HN 0.581 nan 8.310 nan 0.000 0.525 33 I N 1.961 122.559 120.570 0.047 0.000 2.418 33 I HA 0.426 4.597 4.170 0.001 0.000 0.287 33 I C -0.281 175.855 176.117 0.031 0.000 1.008 33 I CA -0.335 61.029 61.300 0.107 0.000 1.104 33 I CB 0.991 39.013 38.000 0.037 0.000 1.264 33 I HN 0.686 nan 8.210 nan 0.000 0.438 34 N N 4.843 123.572 118.700 0.047 0.000 2.714 34 N HA -0.252 4.489 4.740 0.001 0.000 0.252 34 N C -0.003 175.512 175.510 0.009 0.000 1.014 34 N CA 0.776 53.837 53.050 0.017 0.000 0.735 34 N CB -1.099 37.379 38.487 -0.015 0.000 0.924 34 N HN 0.815 nan 8.380 nan 0.000 0.540 40 S N 0.473 116.136 115.700 -0.061 0.000 2.584 40 S HA 0.588 5.058 4.470 0.001 0.000 0.270 40 S C -0.301 174.223 174.600 -0.128 0.000 1.346 40 S CA 0.167 58.316 58.200 -0.085 0.000 1.018 40 S CB 0.302 63.444 63.200 -0.095 0.000 0.899 40 S HN 0.439 nan 8.310 nan 0.000 0.542 41 L N 1.102 122.236 121.223 -0.150 0.000 2.346 41 L HA 0.658 4.998 4.340 0.001 0.000 0.274 41 L C -0.472 176.228 176.870 -0.283 0.000 1.007 41 L CA -0.633 54.074 54.840 -0.222 0.000 0.818 41 L CB 1.661 43.635 42.059 -0.142 0.000 1.284 41 L HN 0.649 nan 8.230 nan 0.000 0.424 42 c N -0.170 118.131 118.600 -0.498 0.000 3.318 42 c HA 0.699 5.270 4.570 0.001 0.000 0.329 42 c C -0.313 173.597 174.090 -0.299 0.000 1.449 42 c CA -0.494 55.589 56.329 -0.411 0.000 1.397 42 c CB 2.649 44.934 42.510 -0.375 0.000 1.810 42 c HN 0.832 nan 8.230 nan 0.000 0.449 43 S N 0.145 115.846 115.700 0.002 0.000 2.536 43 S HA 0.610 5.081 4.470 0.001 0.000 0.298 43 S C -0.753 173.968 174.600 0.203 0.000 1.083 43 S CA -0.473 57.778 58.200 0.085 0.000 0.995 43 S CB 1.549 64.748 63.200 -0.001 0.000 1.058 43 S HN 0.514 nan 8.310 nan 0.000 0.488 44 V N 2.886 122.786 119.914 -0.024 0.000 2.637 44 V HA 0.274 4.394 4.120 0.001 0.000 0.296 44 V C 1.436 177.377 176.094 -0.255 0.000 1.046 44 V CA 0.602 62.665 62.300 -0.395 0.000 1.066 44 V CB 0.811 32.191 31.823 -0.737 0.000 0.968 44 V HN 1.119 nan 8.190 nan 0.000 0.483 45 G N 3.683 112.374 108.800 -0.181 0.000 2.670 45 G HA2 0.194 4.154 3.960 0.001 0.000 0.219 45 G HA3 0.194 4.154 3.960 0.001 0.000 0.219 45 G C -0.264 174.156 174.900 -0.799 0.000 1.342 45 G CA 0.304 45.190 45.100 -0.357 0.000 0.902 45 G HN 0.474 nan 8.290 nan 0.000 0.553 46 F N -0.415 119.603 119.950 0.115 0.000 2.608 46 F HA 0.556 5.084 4.527 0.001 0.000 0.309 46 F C 0.210 176.085 175.800 0.124 0.000 1.103 46 F CA -0.915 57.139 58.000 0.091 0.000 0.954 46 F CB 1.981 41.033 39.000 0.086 0.000 1.267 46 F HN 0.016 nan 8.300 nan 0.000 0.444 47 S N 0.606 116.466 115.700 0.266 0.000 2.608 47 S HA 0.355 4.825 4.470 0.001 0.000 0.261 47 S C 1.216 175.920 174.600 0.173 0.000 1.314 47 S CA 0.047 58.365 58.200 0.197 0.000 0.992 47 S CB 1.107 64.380 63.200 0.121 0.000 0.935 47 S HN 0.821 nan 8.310 nan 0.000 0.564 48 A N 1.238 124.061 122.820 0.006 0.000 2.285 48 A HA -0.026 4.295 4.320 0.001 0.000 0.214 48 A C 0.967 178.567 177.584 0.027 0.000 1.188 48 A CA 0.962 53.007 52.037 0.013 0.000 0.707 48 A CB -0.953 18.056 19.000 0.015 0.000 0.771 48 A HN 0.657 nan 8.150 nan 0.000 0.488 49 T N 1.281 115.860 114.554 0.041 0.000 2.832 49 T HA 0.361 4.712 4.350 0.001 0.000 0.296 49 T C 0.046 174.797 174.700 0.085 0.000 0.968 49 T CA -0.191 61.959 62.100 0.084 0.000 1.107 49 T CB 1.042 70.018 68.868 0.180 0.000 0.916 49 T HN 0.371 nan 8.240 nan 0.000 0.517 50 K N 1.450 121.906 120.400 0.093 0.000 2.118 50 K HA 0.694 5.014 4.320 0.001 0.000 0.267 50 K C 0.447 177.143 176.600 0.158 0.000 0.991 50 K CA -0.682 55.660 56.287 0.092 0.000 0.916 50 K CB 1.470 34.009 32.500 0.065 0.000 1.041 50 K HN 0.787 nan 8.250 nan 0.000 0.455 51 G N 1.109 110.007 108.800 0.163 0.000 2.606 51 G HA2 0.618 4.578 3.960 0.001 0.000 0.300 51 G HA3 0.618 4.578 3.960 0.001 0.000 0.300 51 G C -1.911 173.111 174.900 0.203 0.000 1.360 51 G CA -0.835 44.383 45.100 0.197 0.000 0.783 51 G HN 0.485 nan 8.290 nan 0.000 0.484 52 F N -0.484 119.511 119.950 0.075 0.000 2.591 52 F HA 0.768 5.295 4.527 -0.000 0.000 0.309 52 F C -0.394 175.435 175.800 0.049 0.000 1.098 52 F CA -1.649 56.361 58.000 0.018 0.000 0.937 52 F CB 1.361 40.309 39.000 -0.087 0.000 1.250 52 F HN 0.672 nan 8.300 nan 0.000 0.447 53 V N 0.228 120.359 119.914 0.362 0.000 2.716 53 V HA 0.922 5.043 4.120 0.001 0.000 0.304 53 V C -0.294 176.010 176.094 0.351 0.000 1.053 53 V CA 0.167 62.648 62.300 0.303 0.000 0.984 53 V CB 0.990 33.013 31.823 0.333 0.000 1.021 53 V HN 1.250 nan 8.190 nan 0.000 0.467 54 T N 1.552 116.268 114.554 0.271 0.000 2.648 54 T HA 0.712 5.063 4.350 0.001 0.000 0.304 54 T C -0.592 174.256 174.700 0.248 0.000 1.312 54 T CA 0.025 62.295 62.100 0.284 0.000 1.023 54 T CB 1.437 70.526 68.868 0.367 0.000 1.612 54 T HN 1.599 nan 8.240 nan 0.000 0.487 55 A N 0.146 123.081 122.820 0.191 0.000 2.354 55 A HA 0.602 4.922 4.320 0.001 0.000 0.269 55 A C 1.496 179.120 177.584 0.066 0.000 1.109 55 A CA 0.337 52.421 52.037 0.078 0.000 0.800 55 A CB 0.173 19.075 19.000 -0.163 0.000 1.045 55 A HN 1.047 nan 8.150 nan 0.000 0.489 56 G N 0.670 109.556 108.800 0.143 0.000 2.422 56 G HA2 -0.241 3.719 3.960 0.001 0.000 0.218 56 G HA3 -0.241 3.719 3.960 0.001 0.000 0.218 56 G C 1.248 176.127 174.900 -0.035 0.000 1.146 56 G CA 1.229 46.446 45.100 0.194 0.000 0.769 56 G HN 1.051 nan 8.290 nan 0.000 0.547 57 H N -0.660 118.169 119.070 -0.402 0.000 2.545 57 H HA 0.001 4.557 4.556 0.001 0.000 0.282 57 H C 1.999 177.092 175.328 -0.392 0.000 1.020 57 H CA 1.026 56.542 56.048 -0.886 0.000 1.243 57 H CB -0.760 27.949 29.762 -1.755 0.000 1.377 57 H HN 0.300 nan 8.280 nan 0.000 0.581 58 c N 1.115 119.446 118.600 -0.448 0.000 2.432 58 c HA 0.267 4.837 4.570 0.001 0.000 0.280 58 c C 1.704 175.620 174.090 -0.290 0.000 1.353 58 c CA 0.697 56.887 56.329 -0.231 0.000 1.766 58 c CB -0.750 41.789 42.510 0.049 0.000 1.924 58 c HN 0.841 nan 8.230 nan 0.000 0.509 63 V N 2.360 122.241 119.914 -0.057 0.000 2.720 63 V HA 0.166 4.286 4.120 0.001 0.000 0.307 63 V C 0.412 176.496 176.094 -0.017 0.000 1.071 63 V CA 0.702 63.001 62.300 -0.003 0.000 1.199 63 V CB -0.987 30.834 31.823 -0.003 0.000 0.900 63 V HN 1.156 nan 8.190 nan 0.000 0.494 64 N N 1.893 120.595 118.700 0.005 0.000 2.407 64 N HA -0.130 4.611 4.740 0.001 0.000 0.284 64 N C -0.680 174.841 175.510 0.019 0.000 1.508 64 N CA 0.617 53.665 53.050 -0.003 0.000 0.779 64 N CB -0.705 37.768 38.487 -0.023 0.000 0.916 64 N HN 0.787 nan 8.380 nan 0.000 0.474 65 T N 0.315 114.936 114.554 0.112 0.000 2.879 65 T HA 0.766 5.116 4.350 0.001 0.000 0.290 65 T C -0.236 174.581 174.700 0.195 0.000 0.993 65 T CA -0.383 61.789 62.100 0.120 0.000 0.975 65 T CB 1.789 70.696 68.868 0.064 0.000 0.981 65 T HN 0.665 nan 8.240 nan 0.000 0.439 66 A N 3.772 126.711 122.820 0.198 0.000 2.305 66 A HA 0.865 5.186 4.320 0.001 0.000 0.322 66 A C 0.094 177.802 177.584 0.206 0.000 1.187 66 A CA -0.695 51.519 52.037 0.294 0.000 0.825 66 A CB 0.779 19.876 19.000 0.162 0.000 1.164 66 A HN 0.825 nan 8.150 nan 0.000 0.498 81 G N 4.041 112.867 108.800 0.044 0.000 2.366 81 G HA2 0.036 3.997 3.960 0.001 0.000 0.299 81 G HA3 0.036 3.997 3.960 0.001 0.000 0.299 81 G C 1.107 176.023 174.900 0.027 0.000 1.020 81 G CA 1.023 46.139 45.100 0.028 0.000 1.026 81 G HN 2.020 nan 8.290 nan 0.000 0.512 82 G N -1.992 106.828 108.800 0.033 0.000 2.234 82 G HA2 0.135 4.096 3.960 0.001 0.000 0.260 82 G HA3 0.135 4.096 3.960 0.001 0.000 0.260 82 G C 0.784 175.703 174.900 0.033 0.000 0.987 82 G CA 1.366 46.484 45.100 0.029 0.000 0.625 82 G HN 2.363 nan 8.290 nan 0.000 0.532 83 A N -0.001 122.841 122.820 0.037 0.000 2.312 83 A HA 0.785 5.105 4.320 0.001 0.000 0.328 83 A C 0.442 178.054 177.584 0.046 0.000 1.158 83 A CA 0.002 52.060 52.037 0.035 0.000 0.821 83 A CB 1.592 20.609 19.000 0.028 0.000 1.170 83 A HN 1.127 nan 8.150 nan 0.000 0.490 84 V N 2.666 122.604 119.914 0.039 0.000 2.585 84 V HA 0.151 4.272 4.120 0.001 0.000 0.296 84 V C 1.351 177.467 176.094 0.037 0.000 1.035 84 V CA 0.906 63.232 62.300 0.042 0.000 1.084 84 V CB 0.907 32.746 31.823 0.028 0.000 0.953 84 V HN 1.026 nan 8.190 nan 0.000 0.483 85 V N 1.664 121.605 119.914 0.045 0.000 3.572 85 V HA 0.808 4.928 4.120 0.001 0.000 0.260 85 V C 0.679 176.771 176.094 -0.004 0.000 1.324 85 V CA 0.915 63.237 62.300 0.037 0.000 1.068 85 V CB 0.104 31.971 31.823 0.072 0.000 0.837 85 V HN 1.098 nan 8.190 nan 0.000 0.450 86 G N 0.349 109.130 108.800 -0.031 0.000 2.335 86 G HA2 0.521 4.481 3.960 0.001 0.000 0.291 86 G HA3 0.521 4.481 3.960 0.001 0.000 0.291 86 G C -0.727 174.105 174.900 -0.113 0.000 1.261 86 G CA 0.340 45.377 45.100 -0.106 0.000 0.871 86 G HN 0.972 nan 8.290 nan 0.000 0.491 87 T N -2.349 112.085 114.554 -0.201 0.000 2.883 87 T HA 0.662 5.013 4.350 0.001 0.000 0.301 87 T C -1.007 173.511 174.700 -0.303 0.000 1.158 87 T CA -0.697 61.325 62.100 -0.129 0.000 1.007 87 T CB 1.781 70.602 68.868 -0.079 0.000 1.186 87 T HN 0.576 nan 8.240 nan 0.000 0.499 88 F N 1.523 121.295 119.950 -0.296 0.000 2.543 88 F HA 0.474 5.001 4.527 -0.000 0.000 0.375 88 F C 1.566 177.079 175.800 -0.479 0.000 1.075 88 F CA 0.165 57.937 58.000 -0.380 0.000 1.225 88 F CB 0.661 39.528 39.000 -0.223 0.000 1.099 88 F HN 0.928 nan 8.300 nan 0.000 0.561 89 A N 3.383 125.767 122.820 -0.726 0.000 1.956 89 A HA 0.639 4.959 4.320 0.001 0.000 0.212 89 A C 0.770 178.070 177.584 -0.472 0.000 1.188 89 A CA 0.977 52.551 52.037 -0.771 0.000 0.675 89 A CB -0.117 17.917 19.000 -1.610 0.000 0.845 89 A HN 0.792 nan 8.150 nan 0.000 0.455 90 A N -1.155 121.369 122.820 -0.494 0.000 2.610 90 A HA 0.755 5.075 4.320 0.001 0.000 0.291 90 A C -0.764 176.794 177.584 -0.043 0.000 1.086 90 A CA -0.378 51.546 52.037 -0.189 0.000 0.677 90 A CB 1.065 19.922 19.000 -0.238 0.000 1.278 90 A HN 0.896 nan 8.150 nan 0.000 0.414 100 G N 0.255 108.968 108.800 -0.146 0.000 4.165 100 G HA2 -0.183 3.777 3.960 0.001 0.000 0.211 100 G HA3 -0.183 3.777 3.960 0.001 0.000 0.211 100 G C 0.121 175.027 174.900 0.010 0.000 1.469 100 G CA 0.522 45.591 45.100 -0.051 0.000 0.964 100 G HN 0.876 nan 8.290 nan 0.000 0.613 101 N N 0.894 119.638 118.700 0.074 0.000 2.890 101 N HA 0.608 5.348 4.740 0.001 0.000 0.317 101 N C -1.638 174.049 175.510 0.295 0.000 1.355 101 N CA -0.212 52.927 53.050 0.149 0.000 0.803 101 N CB 1.578 40.151 38.487 0.143 0.000 1.465 101 N HN 0.311 nan 8.380 nan 0.000 0.591 102 D N 0.265 120.875 120.400 0.349 0.000 2.472 102 D HA 0.209 4.849 4.640 0.001 0.000 0.248 102 D C -1.140 175.372 176.300 0.352 0.000 1.271 102 D CA -0.336 53.954 54.000 0.484 0.000 0.888 102 D CB 0.416 41.563 40.800 0.577 0.000 1.337 102 D HN 0.560 nan 8.370 nan 0.000 0.526 103 R N 0.645 121.351 120.500 0.344 0.000 2.739 103 R HA 0.967 5.307 4.340 0.001 0.000 0.271 103 R C -1.524 174.997 176.300 0.369 0.000 1.010 103 R CA -1.165 55.140 56.100 0.341 0.000 0.897 103 R CB 1.607 32.117 30.300 0.350 0.000 1.236 103 R HN 0.101 nan 8.270 nan 0.000 0.466 104 A N 1.299 124.326 122.820 0.344 0.000 2.586 104 A HA 0.692 5.013 4.320 0.001 0.000 0.290 104 A C -2.191 175.478 177.584 0.142 0.000 1.086 104 A CA -0.751 51.433 52.037 0.246 0.000 0.665 104 A CB 1.649 20.843 19.000 0.322 0.000 1.279 104 A HN 0.841 nan 8.150 nan 0.000 0.423 105 W N 0.645 121.743 121.300 -0.336 0.000 3.138 105 W HA 0.671 5.332 4.660 0.002 0.000 0.331 105 W C -2.357 173.752 176.519 -0.683 0.000 1.166 105 W CA -1.009 56.063 57.345 -0.455 0.000 1.212 105 W CB 0.767 30.018 29.460 -0.348 0.000 1.399 105 W HN 0.566 nan 8.180 nan 0.000 0.514 106 V N 3.540 122.862 119.914 -0.986 0.000 2.417 106 V HA 0.319 4.440 4.120 0.001 0.000 0.291 106 V C 0.399 175.962 176.094 -0.886 0.000 1.024 106 V CA -0.614 60.938 62.300 -1.248 0.000 0.861 106 V CB 1.399 32.178 31.823 -1.740 0.000 0.985 106 V HN 0.529 nan 8.190 nan 0.000 0.436 107 S N 5.970 121.148 115.700 -0.870 0.000 2.499 107 S HA 0.758 5.229 4.470 0.001 0.000 0.279 107 S C -0.507 173.930 174.600 -0.272 0.000 1.219 107 S CA -0.690 57.215 58.200 -0.491 0.000 1.062 107 S CB 0.988 63.921 63.200 -0.444 0.000 0.978 107 S HN 0.485 nan 8.310 nan 0.000 0.489 108 L N 2.346 123.504 121.223 -0.108 0.000 2.387 108 L HA 0.526 4.867 4.340 0.001 0.000 0.266 108 L C 1.187 178.041 176.870 -0.027 0.000 1.059 108 L CA -0.948 53.853 54.840 -0.064 0.000 0.801 108 L CB 1.367 43.430 42.059 0.007 0.000 1.223 108 L HN 0.877 nan 8.230 nan 0.000 0.456 109 T N -2.744 111.799 114.554 -0.018 0.000 2.828 109 T HA 0.058 4.408 4.350 0.001 0.000 0.290 109 T C 1.068 175.772 174.700 0.008 0.000 1.019 109 T CA -0.542 61.554 62.100 -0.006 0.000 1.031 109 T CB 1.157 70.023 68.868 -0.004 0.000 1.001 109 T HN 0.511 nan 8.240 nan 0.000 0.531 110 S N 0.649 116.354 115.700 0.009 0.000 2.442 110 S HA -0.008 4.462 4.470 0.001 0.000 0.236 110 S C 2.196 176.803 174.600 0.011 0.000 1.007 110 S CA 0.823 59.030 58.200 0.012 0.000 0.965 110 S CB -0.850 62.355 63.200 0.008 0.000 0.773 110 S HN 0.877 nan 8.310 nan 0.000 0.504 111 A N 0.506 123.332 122.820 0.010 0.000 2.206 111 A HA 0.098 4.419 4.320 0.001 0.000 0.211 111 A C 0.886 178.476 177.584 0.011 0.000 1.158 111 A CA 0.316 52.358 52.037 0.009 0.000 0.761 111 A CB 0.034 19.039 19.000 0.008 0.000 0.801 111 A HN 0.320 nan 8.150 nan 0.000 0.473 112 Q N 0.496 120.307 119.800 0.017 0.000 2.340 112 Q HA 0.316 4.657 4.340 0.001 0.000 0.249 112 Q C -0.743 175.268 176.000 0.018 0.000 0.957 112 Q CA 0.405 56.221 55.803 0.023 0.000 0.882 112 Q CB 0.510 29.271 28.738 0.039 0.000 1.235 112 Q HN 0.183 nan 8.270 nan 0.000 0.439 113 T N 2.796 117.357 114.554 0.011 0.000 2.770 113 T HA 0.455 4.805 4.350 0.001 0.000 0.297 113 T C 0.280 174.981 174.700 0.002 0.000 0.997 113 T CA -0.541 61.559 62.100 0.001 0.000 0.949 113 T CB 0.317 69.176 68.868 -0.014 0.000 0.941 113 T HN 0.254 nan 8.240 nan 0.000 0.457 114 L N 4.576 125.805 121.223 0.010 0.000 2.331 114 L HA 0.532 4.873 4.340 0.001 0.000 0.278 114 L C -0.274 176.595 176.870 -0.003 0.000 1.106 114 L CA -0.558 54.293 54.840 0.019 0.000 0.824 114 L CB 0.596 42.677 42.059 0.036 0.000 1.142 114 L HN 0.399 nan 8.230 nan 0.000 0.443 115 L N 5.098 126.316 121.223 -0.009 0.000 2.370 115 L HA 0.450 4.791 4.340 0.001 0.000 0.266 115 L C -2.049 174.820 176.870 -0.001 0.000 1.002 115 L CA -1.551 53.267 54.840 -0.036 0.000 0.818 115 L CB 2.699 44.702 42.059 -0.092 0.000 1.325 115 L HN 0.387 nan 8.230 nan 0.000 0.418 116 P HA 0.186 nan 4.420 nan 0.000 0.226 116 P C -0.765 176.564 177.300 0.047 0.000 1.758 116 P CA 0.001 63.122 63.100 0.035 0.000 0.896 116 P CB -0.030 31.678 31.700 0.012 0.000 1.784 117 R N -0.729 119.801 120.500 0.051 0.000 2.808 117 R HA 0.701 5.042 4.340 0.001 0.000 0.272 117 R C -1.093 175.287 176.300 0.133 0.000 0.995 117 R CA -1.134 55.013 56.100 0.079 0.000 0.917 117 R CB 2.370 32.648 30.300 -0.036 0.000 1.217 117 R HN -0.147 nan 8.270 nan 0.000 0.471 118 V N 1.139 121.161 119.914 0.180 0.000 2.656 118 V HA 0.483 4.603 4.120 0.001 0.000 0.307 118 V C -0.117 176.069 176.094 0.154 0.000 1.051 118 V CA -0.984 61.401 62.300 0.141 0.000 0.893 118 V CB 1.810 33.729 31.823 0.160 0.000 0.999 118 V HN 0.960 nan 8.190 nan 0.000 0.426 119 A N 3.452 126.330 122.820 0.096 0.000 2.477 119 A HA 0.541 4.862 4.320 0.001 0.000 0.246 119 A C 0.847 178.356 177.584 -0.124 0.000 1.078 119 A CA 0.917 52.942 52.037 -0.019 0.000 0.770 119 A CB 0.202 19.193 19.000 -0.016 0.000 1.011 119 A HN 1.358 nan 8.150 nan 0.000 0.494 120 S N -0.047 115.271 115.700 -0.637 0.000 3.060 120 S HA -0.153 4.317 4.470 0.001 0.000 0.443 120 S C -0.234 173.697 174.600 -1.116 0.000 3.093 120 S CA 1.499 59.252 58.200 -0.745 0.000 3.225 120 S CB -0.580 62.396 63.200 -0.374 0.000 0.362 120 S HN 0.921 nan 8.310 nan 0.000 1.415 121 F N -0.906 118.973 119.950 -0.119 0.000 2.599 121 F HA 0.627 5.154 4.527 0.000 0.000 0.311 121 F C -0.088 175.653 175.800 -0.098 0.000 1.076 121 F CA -0.846 57.092 58.000 -0.102 0.000 0.937 121 F CB 1.824 40.790 39.000 -0.056 0.000 1.282 121 F HN 0.320 nan 8.300 nan 0.000 0.460 122 V N 1.085 121.078 119.914 0.132 0.000 2.417 122 V HA 0.448 4.568 4.120 0.001 0.000 0.291 122 V C -0.322 175.852 176.094 0.133 0.000 1.024 122 V CA -0.782 61.574 62.300 0.094 0.000 0.861 122 V CB 1.684 33.567 31.823 0.101 0.000 0.985 122 V HN 0.808 nan 8.190 nan 0.000 0.436 123 T N 4.232 118.845 114.554 0.099 0.000 2.832 123 T HA 0.363 4.713 4.350 0.001 0.000 0.296 123 T C 0.047 174.797 174.700 0.083 0.000 0.968 123 T CA -0.263 61.883 62.100 0.077 0.000 1.107 123 T CB 1.255 70.150 68.868 0.044 0.000 0.916 123 T HN 0.384 nan 8.240 nan 0.000 0.517 124 V N 5.172 125.138 119.914 0.086 0.000 2.455 124 V HA 0.231 4.351 4.120 0.001 0.000 0.273 124 V C 1.259 177.368 176.094 0.025 0.000 1.045 124 V CA -0.122 62.221 62.300 0.072 0.000 0.976 124 V CB 0.733 32.615 31.823 0.098 0.000 0.993 124 V HN 0.830 nan 8.190 nan 0.000 0.475 125 R N 2.885 123.391 120.500 0.010 0.000 2.307 125 R HA 0.459 4.799 4.340 0.001 0.000 0.200 125 R C 0.798 177.086 176.300 -0.021 0.000 0.893 125 R CA 0.533 56.632 56.100 -0.002 0.000 1.042 125 R CB 1.106 31.411 30.300 0.008 0.000 1.059 125 R HN 0.884 nan 8.270 nan 0.000 0.530 126 G N -0.249 108.525 108.800 -0.043 0.000 2.323 126 G HA2 0.036 3.996 3.960 0.001 0.000 0.291 126 G HA3 0.036 3.996 3.960 0.001 0.000 0.291 126 G C -0.967 173.874 174.900 -0.098 0.000 1.278 126 G CA -0.226 44.838 45.100 -0.060 0.000 0.860 126 G HN -0.010 nan 8.290 nan 0.000 0.504 127 S N -0.781 114.868 115.700 -0.085 0.000 2.835 127 S HA 0.415 4.886 4.470 0.001 0.000 0.248 127 S C 0.110 174.683 174.600 -0.046 0.000 1.070 127 S CA 0.155 58.297 58.200 -0.098 0.000 1.090 127 S CB 0.413 63.536 63.200 -0.129 0.000 0.978 127 S HN 0.750 nan 8.310 nan 0.000 0.510 128 T N 2.890 117.429 114.554 -0.026 0.000 2.853 128 T HA 0.132 4.483 4.350 0.001 0.000 0.298 128 T C 0.019 174.727 174.700 0.014 0.000 0.978 128 T CA 0.231 62.329 62.100 -0.004 0.000 1.152 128 T CB 0.602 69.473 68.868 0.004 0.000 0.914 128 T HN 0.575 nan 8.240 nan 0.000 0.539 129 E N 1.748 121.963 120.200 0.025 0.000 2.259 129 E HA 0.450 4.800 4.350 0.001 0.000 0.281 129 E C -0.076 176.559 176.600 0.059 0.000 1.037 129 E CA -0.724 55.708 56.400 0.053 0.000 0.854 129 E CB 0.549 30.279 29.700 0.051 0.000 1.051 129 E HN 0.740 nan 8.360 nan 0.000 0.409 130 A N 3.300 126.171 122.820 0.084 0.000 2.304 130 A HA 0.627 4.947 4.320 0.001 0.000 0.271 130 A C -0.120 177.512 177.584 0.080 0.000 1.091 130 A CA -0.005 52.080 52.037 0.081 0.000 0.812 130 A CB 1.001 20.061 19.000 0.101 0.000 1.056 130 A HN 0.751 nan 8.150 nan 0.000 0.489 131 A N 0.549 123.406 122.820 0.062 0.000 2.257 131 A HA 0.584 4.904 4.320 0.001 0.000 0.289 131 A C 0.205 177.822 177.584 0.054 0.000 1.095 131 A CA -0.458 51.608 52.037 0.048 0.000 0.836 131 A CB 0.039 19.060 19.000 0.035 0.000 1.111 131 A HN 1.097 nan 8.150 nan 0.000 0.497 132 V N 0.596 120.532 119.914 0.037 0.000 2.673 132 V HA 0.389 4.509 4.120 0.001 0.000 0.303 132 V C 1.626 177.744 176.094 0.041 0.000 1.046 132 V CA 1.868 64.189 62.300 0.035 0.000 1.126 132 V CB 0.173 32.005 31.823 0.015 0.000 0.934 132 V HN 1.956 nan 8.190 nan 0.000 0.487 133 G N 3.252 112.082 108.800 0.051 0.000 2.217 133 G HA2 -0.128 3.833 3.960 0.001 0.000 0.246 133 G HA3 -0.128 3.833 3.960 0.001 0.000 0.246 133 G C 0.446 175.383 174.900 0.062 0.000 0.990 133 G CA 0.222 45.353 45.100 0.051 0.000 0.627 133 G HN 1.529 nan 8.290 nan 0.000 0.522 134 A N 0.323 123.187 122.820 0.073 0.000 2.386 134 A HA 0.820 5.140 4.320 0.001 0.000 0.248 134 A C 0.924 178.565 177.584 0.095 0.000 1.082 134 A CA 1.028 53.112 52.037 0.078 0.000 0.789 134 A CB 0.501 19.551 19.000 0.084 0.000 1.025 134 A HN 2.082 nan 8.150 nan 0.000 0.490 135 A N 0.693 123.563 122.820 0.083 0.000 2.354 135 A HA 0.586 4.906 4.320 0.001 0.000 0.269 135 A C -0.093 177.550 177.584 0.098 0.000 1.109 135 A CA -0.186 51.901 52.037 0.084 0.000 0.800 135 A CB 0.505 19.543 19.000 0.063 0.000 1.045 135 A HN 1.931 nan 8.150 nan 0.000 0.489 136 V N 1.586 121.563 119.914 0.105 0.000 3.178 136 V HA 0.586 4.706 4.120 0.001 0.000 0.302 136 V C -0.870 175.210 176.094 -0.023 0.000 1.262 136 V CA -0.471 61.892 62.300 0.105 0.000 1.030 136 V CB 1.995 33.966 31.823 0.247 0.000 1.074 136 V HN 1.222 nan 8.190 nan 0.000 0.438 137 c N 3.254 121.758 118.600 -0.160 0.000 3.044 137 c HA 0.957 5.528 4.570 0.001 0.000 0.315 137 c C -0.493 173.174 174.090 -0.706 0.000 1.320 137 c CA -0.908 55.110 56.329 -0.519 0.000 1.582 137 c CB 1.969 44.020 42.510 -0.765 0.000 2.039 137 c HN 1.072 nan 8.230 nan 0.000 0.466 138 R N 0.239 120.136 120.500 -1.006 0.000 2.698 138 R HA 0.817 5.158 4.340 0.001 0.000 0.275 138 R C -1.180 174.708 176.300 -0.686 0.000 1.001 138 R CA -0.233 55.234 56.100 -1.055 0.000 0.896 138 R CB 1.584 30.767 30.300 -1.861 0.000 1.218 138 R HN 0.591 nan 8.270 nan 0.000 0.462 139 S N 0.384 115.844 115.700 -0.399 0.000 2.532 139 S HA 0.880 5.350 4.470 0.001 0.000 0.299 139 S C -0.852 173.665 174.600 -0.139 0.000 1.105 139 S CA -0.177 57.927 58.200 -0.160 0.000 1.018 139 S CB 1.598 64.810 63.200 0.020 0.000 1.021 139 S HN 0.967 nan 8.310 nan 0.000 0.483 140 G N 2.570 111.314 108.800 -0.093 0.000 2.623 140 G HA2 0.424 4.384 3.960 0.001 0.000 0.290 140 G HA3 0.424 4.384 3.960 0.001 0.000 0.290 140 G C -0.087 174.784 174.900 -0.049 0.000 1.437 140 G CA -0.784 44.275 45.100 -0.069 0.000 0.798 140 G HN 0.691 nan 8.290 nan 0.000 0.488 141 R N -0.981 119.494 120.500 -0.043 0.000 2.237 141 R HA 0.109 4.450 4.340 0.001 0.000 0.219 141 R C 1.525 177.803 176.300 -0.035 0.000 1.080 141 R CA 2.305 58.382 56.100 -0.038 0.000 0.995 141 R CB -0.850 29.424 30.300 -0.042 0.000 0.875 141 R HN 0.363 nan 8.270 nan 0.000 0.462 142 T N -0.374 114.160 114.554 -0.034 0.000 2.980 142 T HA 0.048 4.398 4.350 0.001 0.000 0.239 142 T C 0.859 175.542 174.700 -0.028 0.000 1.011 142 T CA 1.125 63.208 62.100 -0.028 0.000 1.171 142 T CB -0.101 68.754 68.868 -0.021 0.000 0.873 142 T HN 0.578 nan 8.240 nan 0.000 0.431 157 Y N 2.523 122.750 120.300 -0.122 0.000 2.404 157 Y HA 0.640 5.190 4.550 0.001 0.000 0.344 157 Y C -0.178 175.639 175.900 -0.139 0.000 0.970 157 Y CA -0.333 57.682 58.100 -0.143 0.000 1.180 157 Y CB 0.880 39.267 38.460 -0.122 0.000 1.138 157 Y HN 0.260 nan 8.280 nan 0.000 0.510 158 Q N 5.135 124.659 119.800 -0.459 0.000 2.394 158 Q HA 0.518 4.858 4.340 0.001 0.000 0.273 158 Q C -1.142 174.591 176.000 -0.445 0.000 1.089 158 Q CA -0.622 54.987 55.803 -0.323 0.000 0.812 158 Q CB 2.366 30.962 28.738 -0.237 0.000 1.353 158 Q HN 0.698 nan 8.270 nan 0.000 0.438 159 c N -0.036 118.411 118.600 -0.256 0.000 2.848 159 c HA 1.025 5.595 4.570 0.001 0.000 0.317 159 c C 0.772 174.814 174.090 -0.080 0.000 1.260 159 c CA -0.182 56.024 56.329 -0.205 0.000 1.656 159 c CB 1.780 44.226 42.510 -0.106 0.000 2.174 159 c HN 1.053 nan 8.230 nan 0.000 0.479 160 G N 0.483 109.278 108.800 -0.007 0.000 2.529 160 G HA2 0.737 4.698 3.960 0.001 0.000 0.238 160 G HA3 0.737 4.698 3.960 0.001 0.000 0.238 160 G C -0.946 174.018 174.900 0.107 0.000 1.207 160 G CA 0.443 45.580 45.100 0.062 0.000 0.928 160 G HN 1.002 nan 8.290 nan 0.000 0.495 161 T N -1.810 112.830 114.554 0.142 0.000 2.896 161 T HA 0.700 5.051 4.350 0.001 0.000 0.297 161 T C -0.459 174.351 174.700 0.183 0.000 1.108 161 T CA -0.651 61.535 62.100 0.144 0.000 1.004 161 T CB 1.710 70.634 68.868 0.094 0.000 1.159 161 T HN 0.571 nan 8.240 nan 0.000 0.499 162 I N 2.654 123.328 120.570 0.172 0.000 2.471 162 I HA 0.211 4.381 4.170 0.001 0.000 0.286 162 I C 1.629 177.795 176.117 0.082 0.000 1.079 162 I CA -0.337 61.055 61.300 0.153 0.000 1.398 162 I CB 1.482 39.576 38.000 0.157 0.000 1.403 162 I HN 1.054 nan 8.210 nan 0.000 0.530 163 T N 1.797 116.383 114.554 0.053 0.000 2.990 163 T HA 0.546 4.896 4.350 0.001 0.000 0.249 163 T C 0.346 175.043 174.700 -0.004 0.000 1.039 163 T CA 0.020 62.137 62.100 0.028 0.000 1.036 163 T CB 0.587 69.476 68.868 0.036 0.000 0.994 163 T HN 0.694 nan 8.240 nan 0.000 0.489 164 A N 0.314 123.113 122.820 -0.035 0.000 2.583 164 A HA 0.678 4.998 4.320 0.001 0.000 0.292 164 A C -1.693 175.825 177.584 -0.110 0.000 1.045 164 A CA -1.121 50.881 52.037 -0.058 0.000 0.672 164 A CB 1.208 20.175 19.000 -0.055 0.000 1.283 164 A HN 0.189 nan 8.150 nan 0.000 0.419 165 K N 0.522 120.860 120.400 -0.103 0.000 2.400 165 K HA 0.571 4.892 4.320 0.001 0.000 0.246 165 K C -0.077 176.452 176.600 -0.118 0.000 0.995 165 K CA -0.912 55.293 56.287 -0.138 0.000 0.840 165 K CB 1.654 34.093 32.500 -0.101 0.000 1.293 165 K HN 0.868 nan 8.250 nan 0.000 0.445 166 N N 0.638 119.257 118.700 -0.134 0.000 2.738 166 N HA -0.162 4.578 4.740 0.001 0.000 0.249 166 N C -1.190 174.259 175.510 -0.102 0.000 1.047 166 N CA -0.124 52.864 53.050 -0.104 0.000 0.707 166 N CB -0.448 37.995 38.487 -0.074 0.000 0.937 166 N HN 0.168 nan 8.380 nan 0.000 0.545 167 V N 0.967 120.805 119.914 -0.125 0.000 2.644 167 V HA 0.332 4.452 4.120 0.001 0.000 0.295 167 V C 0.886 176.910 176.094 -0.115 0.000 1.053 167 V CA -0.124 62.108 62.300 -0.114 0.000 0.987 167 V CB 1.837 33.584 31.823 -0.127 0.000 1.006 167 V HN 0.140 nan 8.190 nan 0.000 0.472 168 T N 3.786 118.274 114.554 -0.110 0.000 2.795 168 T HA 0.658 5.009 4.350 0.001 0.000 0.282 168 T C -0.004 174.592 174.700 -0.174 0.000 0.980 168 T CA -0.174 61.849 62.100 -0.130 0.000 1.012 168 T CB 1.331 70.132 68.868 -0.112 0.000 0.936 168 T HN 0.946 nan 8.240 nan 0.000 0.457 169 A N 3.777 126.434 122.820 -0.272 0.000 2.337 169 A HA 0.683 5.004 4.320 0.001 0.000 0.329 169 A C -0.168 177.125 177.584 -0.485 0.000 1.146 169 A CA -0.913 50.861 52.037 -0.439 0.000 0.800 169 A CB 0.636 19.121 19.000 -0.858 0.000 1.220 169 A HN 0.728 nan 8.150 nan 0.000 0.472 170 N N 1.945 120.430 118.700 -0.358 0.000 2.546 170 N HA 0.320 5.061 4.740 0.001 0.000 0.238 170 N C -1.300 174.122 175.510 -0.147 0.000 0.984 170 N CA 0.248 53.168 53.050 -0.217 0.000 0.935 170 N CB 0.640 39.064 38.487 -0.104 0.000 1.122 170 N HN 0.667 nan 8.380 nan 0.000 0.510 171 Y N 0.401 120.709 120.300 0.013 0.000 2.392 171 Y HA 0.474 5.025 4.550 0.002 0.000 0.323 171 Y C 1.374 177.290 175.900 0.026 0.000 1.291 171 Y CA -1.214 56.911 58.100 0.042 0.000 1.345 171 Y CB 0.783 39.321 38.460 0.130 0.000 1.320 171 Y HN 0.396 nan 8.280 nan 0.000 0.518 175 G N 0.378 109.154 108.800 -0.040 0.000 2.361 175 G HA2 0.488 4.449 3.960 0.001 0.000 0.305 175 G HA3 0.488 4.449 3.960 0.001 0.000 0.305 175 G C -1.143 173.691 174.900 -0.111 0.000 1.367 175 G CA -0.408 44.636 45.100 -0.093 0.000 0.951 175 G HN 0.502 nan 8.290 nan 0.000 0.615 176 A N -0.920 121.827 122.820 -0.123 0.000 2.407 176 A HA 0.690 5.011 4.320 0.001 0.000 0.248 176 A C 0.182 177.674 177.584 -0.153 0.000 1.082 176 A CA -0.061 51.886 52.037 -0.151 0.000 0.785 176 A CB 0.886 19.815 19.000 -0.118 0.000 1.020 176 A HN 1.735 nan 8.150 nan 0.000 0.489 177 V N 3.796 123.608 119.914 -0.170 0.000 2.407 177 V HA 0.397 4.517 4.120 0.001 0.000 0.291 177 V C 0.247 176.286 176.094 -0.092 0.000 1.018 177 V CA -0.519 61.734 62.300 -0.079 0.000 0.842 177 V CB 1.108 32.975 31.823 0.074 0.000 0.996 177 V HN 1.000 nan 8.190 nan 0.000 0.426 178 R N 2.347 122.814 120.500 -0.055 0.000 2.782 178 R HA 0.671 5.012 4.340 0.001 0.000 0.258 178 R C 1.086 177.356 176.300 -0.051 0.000 1.055 178 R CA -0.165 55.897 56.100 -0.063 0.000 1.065 178 R CB 1.367 31.635 30.300 -0.053 0.000 1.172 178 R HN 1.015 nan 8.270 nan 0.000 0.510 179 G N 0.868 109.626 108.800 -0.069 0.000 2.179 179 G HA2 -0.261 3.700 3.960 0.001 0.000 0.257 179 G HA3 -0.261 3.700 3.960 0.001 0.000 0.257 179 G C -0.001 174.831 174.900 -0.113 0.000 1.010 179 G CA 0.047 45.101 45.100 -0.076 0.000 0.736 179 G HN 0.302 nan 8.290 nan 0.000 0.513 180 L N 0.469 121.609 121.223 -0.139 0.000 2.395 180 L HA 0.486 4.826 4.340 0.001 0.000 0.269 180 L C 0.869 177.525 176.870 -0.357 0.000 1.133 180 L CA -0.315 54.389 54.840 -0.227 0.000 0.812 180 L CB 0.993 42.954 42.059 -0.163 0.000 1.125 180 L HN 0.123 nan 8.230 nan 0.000 0.452 181 T N 1.705 115.852 114.554 -0.679 0.000 2.829 181 T HA 0.260 4.610 4.350 0.001 0.000 0.282 181 T C -0.373 173.857 174.700 -0.784 0.000 0.990 181 T CA -0.479 61.138 62.100 -0.806 0.000 1.028 181 T CB 1.575 69.704 68.868 -1.232 0.000 0.951 181 T HN 0.503 nan 8.240 nan 0.000 0.460 182 Q N 1.417 120.968 119.800 -0.415 0.000 2.282 182 Q HA 0.640 4.981 4.340 0.001 0.000 0.260 182 Q C -0.485 175.458 176.000 -0.094 0.000 0.964 182 Q CA -0.725 54.943 55.803 -0.224 0.000 0.880 182 Q CB 1.210 29.880 28.738 -0.115 0.000 1.286 182 Q HN 0.879 nan 8.270 nan 0.000 0.445 183 G N 2.266 111.080 108.800 0.023 0.000 2.730 183 G HA2 0.470 4.430 3.960 0.001 0.000 0.289 183 G HA3 0.470 4.430 3.960 0.001 0.000 0.289 183 G C -1.266 173.797 174.900 0.272 0.000 1.341 183 G CA -0.798 44.442 45.100 0.234 0.000 0.932 183 G HN 0.802 nan 8.290 nan 0.000 0.481 191 c N 0.763 119.362 118.600 -0.002 0.000 2.480 191 c HA 0.805 5.376 4.570 0.001 0.000 0.344 191 c C 0.682 174.768 174.090 -0.007 0.000 1.380 191 c CA -0.832 55.511 56.329 0.023 0.000 2.386 191 c CB -0.101 42.416 42.510 0.011 0.000 2.210 191 c HN 0.908 nan 8.230 nan 0.000 0.640 192 R N 0.738 121.247 120.500 0.015 0.000 2.389 192 R HA 0.451 4.792 4.340 0.001 0.000 0.295 192 R C 1.307 177.605 176.300 -0.002 0.000 1.075 192 R CA 1.102 57.206 56.100 0.007 0.000 1.005 192 R CB 0.506 30.803 30.300 -0.004 0.000 0.987 192 R HN 1.371 nan 8.270 nan 0.000 0.452 193 G N 2.427 111.226 108.800 -0.002 0.000 2.232 193 G HA2 -0.238 3.723 3.960 0.001 0.000 0.226 193 G HA3 -0.238 3.723 3.960 0.001 0.000 0.226 193 G C 0.553 175.441 174.900 -0.020 0.000 0.996 193 G CA 0.083 45.165 45.100 -0.029 0.000 0.626 193 G HN 0.614 nan 8.290 nan 0.000 0.509 194 D N 1.236 121.642 120.400 0.010 0.000 2.317 194 D HA 0.153 4.794 4.640 0.001 0.000 0.211 194 D C 1.508 177.846 176.300 0.064 0.000 0.966 194 D CA 0.906 54.917 54.000 0.019 0.000 0.876 194 D CB -0.050 40.762 40.800 0.021 0.000 0.927 194 D HN 0.405 nan 8.370 nan 0.000 0.519 195 S N -0.734 115.020 115.700 0.091 0.000 2.558 195 S HA 0.291 4.761 4.470 0.001 0.000 0.291 195 S C 1.579 176.224 174.600 0.075 0.000 1.306 195 S CA 0.714 58.990 58.200 0.128 0.000 1.056 195 S CB 1.005 64.288 63.200 0.138 0.000 0.836 195 S HN 0.458 nan 8.310 nan 0.000 0.504 196 G N 2.054 110.928 108.800 0.122 0.000 2.253 196 G HA2 -0.202 3.759 3.960 0.001 0.000 0.251 196 G HA3 -0.202 3.759 3.960 0.001 0.000 0.251 196 G C 0.475 175.453 174.900 0.130 0.000 0.998 196 G CA -0.015 45.177 45.100 0.155 0.000 0.621 196 G HN 1.154 nan 8.290 nan 0.000 0.524 197 G N 0.363 109.214 108.800 0.085 0.000 2.667 197 G HA2 0.498 4.458 3.960 0.001 0.000 0.250 197 G HA3 0.498 4.458 3.960 0.001 0.000 0.250 197 G C 0.518 175.391 174.900 -0.046 0.000 1.212 197 G CA 0.816 45.900 45.100 -0.026 0.000 0.874 197 G HN 1.123 nan 8.290 nan 0.000 0.561 198 S N -0.667 114.884 115.700 -0.248 0.000 2.564 198 S HA 0.252 4.723 4.470 0.001 0.000 0.278 198 S C -1.102 173.446 174.600 -0.087 0.000 1.333 198 S CA -0.004 57.993 58.200 -0.339 0.000 1.048 198 S CB 0.797 63.681 63.200 -0.527 0.000 0.900 198 S HN 0.477 nan 8.310 nan 0.000 0.505 199 W N 2.118 123.386 121.300 -0.054 0.000 2.471 199 W HA 0.750 5.410 4.660 0.001 0.000 0.318 199 W C -0.223 176.278 176.519 -0.030 0.000 1.034 199 W CA -0.494 56.720 57.345 -0.217 0.000 1.224 199 W CB 0.969 30.013 29.460 -0.692 0.000 1.335 199 W HN 0.558 nan 8.180 nan 0.000 0.452 200 I N 2.466 123.112 120.570 0.128 0.000 3.004 200 I HA 0.494 4.664 4.170 0.001 0.000 0.305 200 I C 0.052 176.228 176.117 0.098 0.000 1.312 200 I CA -0.671 60.724 61.300 0.158 0.000 0.992 200 I CB 1.988 40.142 38.000 0.256 0.000 1.282 200 I HN 0.361 nan 8.210 nan 0.000 0.449 201 T N 1.032 115.642 114.554 0.095 0.000 2.874 201 T HA 0.219 4.569 4.350 0.001 0.000 0.281 201 T C 1.199 175.960 174.700 0.102 0.000 0.994 201 T CA 0.058 62.210 62.100 0.086 0.000 1.015 201 T CB 1.393 70.305 68.868 0.074 0.000 1.028 201 T HN 0.733 nan 8.240 nan 0.000 0.523 202 S N 0.523 116.283 115.700 0.100 0.000 2.442 202 S HA 0.107 4.578 4.470 0.001 0.000 0.236 202 S C 1.211 175.860 174.600 0.082 0.000 1.007 202 S CA 0.113 58.380 58.200 0.111 0.000 0.965 202 S CB -0.873 62.385 63.200 0.096 0.000 0.773 202 S HN 1.137 nan 8.310 nan 0.000 0.504 208 Q N 1.373 121.193 119.800 0.034 0.000 2.360 208 Q HA 0.610 4.950 4.340 0.001 0.000 0.254 208 Q C 0.249 176.241 176.000 -0.012 0.000 0.975 208 Q CA -0.256 55.545 55.803 -0.002 0.000 0.912 208 Q CB 1.731 30.474 28.738 0.007 0.000 1.212 208 Q HN 0.392 nan 8.270 nan 0.000 0.452 209 A N 3.333 126.083 122.820 -0.116 0.000 2.492 209 A HA 0.078 4.399 4.320 0.001 0.000 0.254 209 A C 0.863 178.360 177.584 -0.145 0.000 1.091 209 A CA -0.011 51.876 52.037 -0.251 0.000 0.768 209 A CB 0.346 18.830 19.000 -0.861 0.000 1.028 209 A HN 0.595 nan 8.150 nan 0.000 0.498 210 Q N 1.640 121.434 119.800 -0.009 0.000 2.390 210 Q HA 0.298 4.639 4.340 0.001 0.000 0.216 210 Q C 0.925 176.987 176.000 0.103 0.000 0.916 210 Q CA 1.164 56.974 55.803 0.011 0.000 0.911 210 Q CB 0.596 29.247 28.738 -0.146 0.000 1.035 210 Q HN 1.134 nan 8.270 nan 0.000 0.541 211 G N 0.053 108.955 108.800 0.169 0.000 2.317 211 G HA2 0.356 4.316 3.960 0.001 0.000 0.293 211 G HA3 0.356 4.316 3.960 0.001 0.000 0.293 211 G C -1.644 173.527 174.900 0.451 0.000 1.287 211 G CA -0.230 45.089 45.100 0.364 0.000 0.850 211 G HN 0.150 nan 8.290 nan 0.000 0.515 212 V N -2.197 117.974 119.914 0.428 0.000 2.680 212 V HA 0.906 5.027 4.120 0.001 0.000 0.309 212 V C 0.660 177.003 176.094 0.414 0.000 1.052 212 V CA -0.313 62.220 62.300 0.389 0.000 0.908 212 V CB 1.081 33.094 31.823 0.316 0.000 1.001 212 V HN 2.368 nan 8.190 nan 0.000 0.431 213 A N 2.858 125.972 122.820 0.489 0.000 2.546 213 A HA 0.487 4.808 4.320 0.001 0.000 0.243 213 A C 1.153 178.959 177.584 0.369 0.000 1.063 213 A CA 0.757 53.111 52.037 0.529 0.000 0.757 213 A CB 0.559 19.861 19.000 0.503 0.000 0.991 213 A HN 1.403 nan 8.150 nan 0.000 0.503 214 S N 1.645 117.567 115.700 0.371 0.000 2.811 214 S HA 0.560 5.030 4.470 0.001 0.000 0.237 214 S C 0.806 175.612 174.600 0.342 0.000 1.038 214 S CA 1.030 59.463 58.200 0.389 0.000 0.881 214 S CB 0.060 63.498 63.200 0.396 0.000 0.815 214 S HN 1.877 nan 8.310 nan 0.000 0.582 215 G N -1.676 107.323 108.800 0.331 0.000 2.430 215 G HA2 0.516 4.477 3.960 0.001 0.000 0.300 215 G HA3 0.516 4.477 3.960 0.001 0.000 0.300 215 G C -0.024 175.034 174.900 0.264 0.000 1.330 215 G CA 0.157 45.414 45.100 0.262 0.000 0.813 215 G HN 0.909 nan 8.290 nan 0.000 0.487 216 G N -1.355 107.575 108.800 0.218 0.000 4.169 216 G HA2 0.442 4.403 3.960 0.001 0.000 0.120 216 G HA3 0.442 4.403 3.960 0.001 0.000 0.120 216 G C 1.455 176.434 174.900 0.132 0.000 1.133 216 G CA 1.170 46.374 45.100 0.173 0.000 1.098 216 G HN 1.877 nan 8.290 nan 0.000 0.379 217 G N 1.151 109.956 108.800 0.009 0.000 2.601 217 G HA2 0.224 4.184 3.960 0.001 0.000 0.214 217 G HA3 0.224 4.184 3.960 0.001 0.000 0.214 217 G C 0.540 175.448 174.900 0.014 0.000 1.132 217 G CA 1.604 46.709 45.100 0.008 0.000 0.761 217 G HN 1.027 nan 8.290 nan 0.000 0.550 218 N N -1.964 116.747 118.700 0.017 0.000 2.972 218 N HA 0.348 5.088 4.740 0.001 0.000 0.262 218 N C -0.260 175.267 175.510 0.029 0.000 1.478 218 N CA -0.677 52.387 53.050 0.023 0.000 0.841 218 N CB 0.473 38.968 38.487 0.013 0.000 1.512 218 N HN -0.077 nan 8.380 nan 0.000 0.548 219 N N -1.545 117.176 118.700 0.036 0.000 2.282 219 N HA 0.161 4.901 4.740 0.001 0.000 0.240 219 N C -1.114 174.415 175.510 0.032 0.000 1.182 219 N CA -0.460 52.615 53.050 0.041 0.000 0.874 219 N CB -0.465 38.057 38.487 0.058 0.000 1.126 219 N HN 0.492 nan 8.380 nan 0.000 0.516 220 c N 0.991 119.603 118.600 0.020 0.000 2.383 220 c HA 0.715 5.285 4.570 0.001 0.000 0.350 220 c C 1.444 175.541 174.090 0.012 0.000 1.173 220 c CA -0.185 56.151 56.329 0.012 0.000 1.645 220 c CB -1.212 41.299 42.510 0.001 0.000 2.221 220 c HN 0.654 nan 8.230 nan 0.000 0.528 221 A N 2.469 125.308 122.820 0.031 0.000 1.933 221 A HA 0.097 4.418 4.320 0.001 0.000 0.198 221 A C 2.068 179.677 177.584 0.043 0.000 1.617 221 A CA 0.687 52.748 52.037 0.041 0.000 1.039 221 A CB -0.754 18.270 19.000 0.040 0.000 1.066 221 A HN 0.754 nan 8.150 nan 0.000 0.484 222 S N 0.299 116.019 115.700 0.034 0.000 2.419 222 S HA -0.231 4.240 4.470 0.001 0.000 0.235 222 S C 1.501 176.119 174.600 0.031 0.000 1.019 222 S CA 1.724 59.943 58.200 0.031 0.000 0.982 222 S CB -0.412 62.802 63.200 0.024 0.000 0.789 222 S HN 0.612 nan 8.310 nan 0.000 0.490 223 Q N 0.134 119.953 119.800 0.032 0.000 2.319 223 Q HA 0.268 4.608 4.340 0.001 0.000 0.202 223 Q C 0.056 176.080 176.000 0.040 0.000 0.896 223 Q CA -0.162 55.660 55.803 0.031 0.000 0.942 223 Q CB 0.423 29.177 28.738 0.027 0.000 1.083 223 Q HN 0.520 nan 8.270 nan 0.000 0.510 224 R N 0.424 120.954 120.500 0.051 0.000 2.404 224 R HA 0.369 4.709 4.340 0.001 0.000 0.291 224 R C -0.387 175.959 176.300 0.077 0.000 1.025 224 R CA -0.093 56.047 56.100 0.067 0.000 0.991 224 R CB 1.471 31.820 30.300 0.082 0.000 1.053 224 R HN -0.153 nan 8.270 nan 0.000 0.479 225 S N 1.125 116.876 115.700 0.085 0.000 2.774 225 S HA 0.320 4.790 4.470 0.001 0.000 0.297 225 S C -1.230 173.444 174.600 0.122 0.000 1.143 225 S CA -0.566 57.683 58.200 0.081 0.000 1.090 225 S CB 0.941 64.170 63.200 0.049 0.000 1.019 225 S HN 0.495 nan 8.310 nan 0.000 0.482 226 S N 5.220 121.023 115.700 0.172 0.000 2.530 226 S HA 0.589 5.060 4.470 0.001 0.000 0.322 226 S C -0.665 174.038 174.600 0.170 0.000 1.085 226 S CA -0.617 57.748 58.200 0.274 0.000 1.096 226 S CB 0.716 64.204 63.200 0.481 0.000 0.988 226 S HN 0.721 nan 8.310 nan 0.000 0.466 227 L N 4.216 125.514 121.223 0.125 0.000 2.331 227 L HA 0.755 5.096 4.340 0.001 0.000 0.275 227 L C -0.662 176.204 176.870 -0.008 0.000 1.022 227 L CA -0.985 53.823 54.840 -0.054 0.000 0.812 227 L CB 1.011 43.075 42.059 0.008 0.000 1.257 227 L HN 0.669 nan 8.230 nan 0.000 0.435 228 F N -0.773 118.966 119.950 -0.350 0.000 2.576 228 F HA 0.700 5.228 4.527 0.001 0.000 0.313 228 F C -0.417 175.304 175.800 -0.132 0.000 1.078 228 F CA -1.229 56.570 58.000 -0.336 0.000 0.921 228 F CB 1.386 39.849 39.000 -0.894 0.000 1.232 228 F HN 0.364 nan 8.300 nan 0.000 0.459 229 E N 2.261 122.593 120.200 0.219 0.000 2.259 229 E HA 0.326 4.677 4.350 0.001 0.000 0.281 229 E C -0.616 176.160 176.600 0.294 0.000 1.027 229 E CA -0.386 56.121 56.400 0.178 0.000 0.838 229 E CB 0.765 30.604 29.700 0.231 0.000 1.066 229 E HN 0.659 nan 8.360 nan 0.000 0.401 230 R N 3.596 124.202 120.500 0.175 0.000 2.585 230 R HA -0.001 4.339 4.340 0.001 0.000 0.275 230 R C 0.947 177.368 176.300 0.200 0.000 1.018 230 R CA -0.213 56.017 56.100 0.216 0.000 1.072 230 R CB 0.341 30.695 30.300 0.090 0.000 0.953 230 R HN 0.628 nan 8.270 nan 0.000 0.419 231 L N 3.597 124.936 121.223 0.194 0.000 2.072 231 L HA -0.167 4.173 4.340 0.001 0.000 0.205 231 L C 1.847 178.759 176.870 0.070 0.000 1.079 231 L CA 1.764 56.685 54.840 0.135 0.000 0.752 231 L CB -0.341 41.750 42.059 0.053 0.000 0.906 231 L HN 0.639 nan 8.230 nan 0.000 0.436 232 Q N 0.168 119.992 119.800 0.041 0.000 2.047 232 Q HA -0.218 4.122 4.340 0.001 0.000 0.211 232 Q C -0.455 175.546 176.000 0.001 0.000 1.005 232 Q CA 2.837 58.646 55.803 0.010 0.000 0.866 232 Q CB -1.494 27.247 28.738 0.004 0.000 0.938 232 Q HN 0.475 nan 8.270 nan 0.000 0.414 233 P HA -0.151 nan 4.420 nan 0.000 0.219 233 P C 0.605 177.882 177.300 -0.039 0.000 1.146 233 P CA 1.236 64.324 63.100 -0.019 0.000 0.808 233 P CB -0.195 31.501 31.700 -0.006 0.000 0.779 234 I N 1.105 121.687 120.570 0.020 0.000 3.535 234 I HA -0.123 4.047 4.170 0.001 0.000 0.307 234 I C 1.886 178.012 176.117 0.014 0.000 1.200 234 I CA 0.568 61.899 61.300 0.051 0.000 1.193 234 I CB -1.197 36.922 38.000 0.198 0.000 1.003 234 I HN 0.015 nan 8.210 nan 0.000 0.505 235 S N 0.709 116.367 115.700 -0.069 0.000 2.763 235 S HA -0.497 3.973 4.470 0.001 0.000 0.352 235 S C 1.832 176.361 174.600 -0.119 0.000 1.440 235 S CA 2.426 60.579 58.200 -0.078 0.000 1.096 235 S CB -0.885 62.279 63.200 -0.061 0.000 0.986 235 S HN 0.762 nan 8.310 nan 0.000 0.464 236 Q N 0.398 120.076 119.800 -0.204 0.000 2.124 236 Q HA -0.118 4.223 4.340 0.001 0.000 0.202 236 Q C 1.517 177.301 176.000 -0.360 0.000 0.977 236 Q CA 1.848 57.443 55.803 -0.347 0.000 0.850 236 Q CB -0.192 28.218 28.738 -0.548 0.000 0.901 236 Q HN 0.931 nan 8.270 nan 0.000 0.429 237 Y N -1.405 118.863 120.300 -0.053 0.000 2.458 237 Y HA 0.310 4.861 4.550 0.002 0.000 0.256 237 Y C 1.123 176.897 175.900 -0.210 0.000 1.159 237 Y CA -0.164 57.858 58.100 -0.129 0.000 1.261 237 Y CB 1.066 39.368 38.460 -0.262 0.000 1.119 237 Y HN 0.270 nan 8.280 nan 0.000 0.524 238 G N 1.614 110.379 108.800 -0.057 0.000 2.246 238 G HA2 -0.282 3.679 3.960 0.001 0.000 0.273 238 G HA3 -0.282 3.679 3.960 0.001 0.000 0.273 238 G C -0.322 174.488 174.900 -0.149 0.000 1.055 238 G CA -0.071 44.978 45.100 -0.084 0.000 0.851 238 G HN 0.274 nan 8.290 nan 0.000 0.500 239 L N -0.049 121.073 121.223 -0.170 0.000 2.360 239 L HA 0.705 5.046 4.340 0.001 0.000 0.271 239 L C 0.589 177.384 176.870 -0.125 0.000 1.057 239 L CA -0.752 53.958 54.840 -0.216 0.000 0.803 239 L CB 1.868 43.778 42.059 -0.248 0.000 1.207 239 L HN 0.145 nan 8.230 nan 0.000 0.445 240 S N 1.765 117.399 115.700 -0.110 0.000 2.482 240 S HA 0.472 4.942 4.470 0.001 0.000 0.303 240 S C -0.607 173.962 174.600 -0.052 0.000 1.091 240 S CA -0.563 57.595 58.200 -0.070 0.000 1.057 240 S CB 1.791 64.958 63.200 -0.056 0.000 1.031 240 S HN 0.332 nan 8.310 nan 0.000 0.485 241 L N 4.072 125.266 121.223 -0.047 0.000 2.416 241 L HA 0.329 4.669 4.340 0.001 0.000 0.272 241 L C -0.560 176.301 176.870 -0.015 0.000 1.161 241 L CA 0.226 55.045 54.840 -0.035 0.000 0.845 241 L CB 0.538 42.544 42.059 -0.087 0.000 1.119 241 L HN 0.441 nan 8.230 nan 0.000 0.464 242 V N 4.716 124.640 119.914 0.017 0.000 2.455 242 V HA 0.395 4.515 4.120 0.001 0.000 0.273 242 V C 0.545 176.648 176.094 0.014 0.000 1.045 242 V CA 0.081 62.392 62.300 0.018 0.000 0.976 242 V CB 0.633 32.478 31.823 0.038 0.000 0.993 242 V HN 0.997 nan 8.190 nan 0.000 0.475 243 T N 2.219 116.773 114.554 -0.000 0.000 2.926 243 T HA 0.923 5.274 4.350 0.001 0.000 0.289 243 T C -0.084 174.615 174.700 -0.002 0.000 1.054 243 T CA -0.222 61.877 62.100 -0.002 0.000 1.015 243 T CB 2.254 71.113 68.868 -0.015 0.000 1.167 243 T HN 0.917 nan 8.240 nan 0.000 0.526 244 G N 0.000 108.800 108.800 -0.000 0.000 5.446 244 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 244 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 244 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 244 G HN 0.000 nan 8.290 nan 0.000 0.925