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 2pa2_1_A DATA FIRST_RESID 40 DATA SEQUENCE KAKVDEFPLC GHMVSDEYEQ LSSEALEAAR ICANKYMVKS CGKDGFHIRV DATA SEQUENCE RLHPFXXXXX XXXXXXXXXX XXXXXXXXXX XXXXGTVARV HIGQVIMSIR DATA SEQUENCE TKLQNKEHVI EALRRAKFKF PGRQKIHISK KWGFTKF 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 40 K HA 0.000 nan 4.320 nan 0.000 0.191 40 K C 0.000 176.509 176.600 -0.152 0.000 0.988 40 K CA 0.000 56.225 56.287 -0.103 0.000 0.838 40 K CB 0.000 32.444 32.500 -0.093 0.000 1.064 41 A N 3.547 126.262 122.820 -0.175 0.000 2.276 41 A HA 0.344 4.665 4.320 0.001 0.000 0.300 41 A C -0.092 177.361 177.584 -0.218 0.000 1.235 41 A CA -0.479 51.405 52.037 -0.256 0.000 0.867 41 A CB 0.486 19.313 19.000 -0.288 0.000 1.137 41 A HN 0.490 nan 8.150 nan 0.000 0.527 42 K N 3.361 123.628 120.400 -0.223 0.000 2.652 42 K HA 0.010 4.331 4.320 0.001 0.000 0.239 42 K C 1.474 177.990 176.600 -0.141 0.000 1.235 42 K CA 0.440 56.600 56.287 -0.210 0.000 1.191 42 K CB -0.741 31.576 32.500 -0.304 0.000 1.348 42 K HN 0.735 nan 8.250 nan 0.000 0.239 43 V N -2.359 117.479 119.914 -0.126 0.000 2.548 43 V HA -0.168 3.952 4.120 0.001 0.000 0.249 43 V C 1.436 177.510 176.094 -0.034 0.000 1.055 43 V CA 1.272 63.532 62.300 -0.065 0.000 1.065 43 V CB -0.082 31.703 31.823 -0.063 0.000 0.681 43 V HN 0.228 nan 8.190 nan 0.000 0.462 44 D N 0.915 121.270 120.400 -0.074 0.000 2.137 44 D HA -0.120 4.520 4.640 0.001 0.000 0.202 44 D C 2.246 178.497 176.300 -0.080 0.000 0.970 44 D CA 1.836 55.800 54.000 -0.062 0.000 0.837 44 D CB 0.059 40.816 40.800 -0.073 0.000 0.981 44 D HN 0.874 nan 8.370 nan 0.000 0.475 45 E N -0.407 119.680 120.200 -0.188 0.000 2.170 45 E HA -0.104 4.246 4.350 0.001 0.000 0.191 45 E C 0.003 176.511 176.600 -0.154 0.000 0.981 45 E CA 0.513 56.747 56.400 -0.276 0.000 0.830 45 E CB -0.010 29.370 29.700 -0.533 0.000 0.775 45 E HN -0.002 nan 8.360 nan 0.000 0.470 46 F N 1.974 121.929 119.950 0.009 0.000 2.389 46 F HA 0.351 4.877 4.527 -0.001 0.000 0.327 46 F C -1.915 173.915 175.800 0.051 0.000 1.204 46 F CA -3.243 54.783 58.000 0.044 0.000 1.209 46 F CB 1.511 40.546 39.000 0.059 0.000 1.460 46 F HN 0.012 nan 8.300 nan 0.000 0.537 47 P HA -0.069 nan 4.420 nan 0.000 0.229 47 P C 0.485 177.875 177.300 0.151 0.000 1.160 47 P CA 0.699 63.888 63.100 0.150 0.000 0.777 47 P CB 1.004 32.767 31.700 0.104 0.000 0.814 48 L N 0.703 122.017 121.223 0.153 0.000 2.276 48 L HA 0.301 4.642 4.340 0.001 0.000 0.286 48 L C -0.684 176.252 176.870 0.110 0.000 1.061 48 L CA -0.345 54.558 54.840 0.105 0.000 0.807 48 L CB 0.573 42.678 42.059 0.076 0.000 1.177 48 L HN -0.081 nan 8.230 nan 0.000 0.429 49 C N 3.680 123.014 119.300 0.057 0.000 2.411 49 C HA 0.854 5.315 4.460 0.001 0.000 0.330 49 C C 0.587 175.390 174.990 -0.311 0.000 1.224 49 C CA -0.725 58.276 59.018 -0.027 0.000 1.770 49 C CB 0.748 28.535 27.740 0.078 0.000 2.297 49 C HN 0.968 nan 8.230 nan 0.000 0.507 50 G N 1.802 110.365 108.800 -0.395 0.000 2.513 50 G HA2 0.666 4.626 3.960 0.001 0.000 0.317 50 G HA3 0.666 4.626 3.960 0.001 0.000 0.317 50 G C -1.293 173.282 174.900 -0.542 0.000 1.277 50 G CA -0.121 44.753 45.100 -0.376 0.000 0.955 50 G HN 0.823 nan 8.290 nan 0.000 0.484 51 H N 1.974 120.998 119.070 -0.077 0.000 2.609 51 H HA 0.293 4.850 4.556 0.002 0.000 0.344 51 H C -0.516 174.790 175.328 -0.037 0.000 1.040 51 H CA -0.655 55.342 56.048 -0.085 0.000 1.216 51 H CB 2.116 31.842 29.762 -0.061 0.000 1.529 51 H HN 0.539 nan 8.280 nan 0.000 0.519 52 M N 4.417 124.059 119.600 0.069 0.000 2.135 52 M HA 0.245 4.726 4.480 0.001 0.000 0.345 52 M C -1.268 175.040 176.300 0.012 0.000 1.340 52 M CA -0.591 54.734 55.300 0.042 0.000 1.162 52 M CB -0.173 32.457 32.600 0.049 0.000 1.570 52 M HN 0.178 nan 8.290 nan 0.000 0.454 53 V N 4.429 124.351 119.914 0.012 0.000 2.383 53 V HA 0.234 4.354 4.120 0.001 0.000 0.275 53 V C 0.438 176.499 176.094 -0.056 0.000 1.036 53 V CA -0.534 61.746 62.300 -0.034 0.000 0.889 53 V CB 1.247 33.051 31.823 -0.031 0.000 0.985 53 V HN 0.928 nan 8.190 nan 0.000 0.459 54 S N 2.768 118.416 115.700 -0.087 0.000 2.568 54 S HA 0.071 4.542 4.470 0.001 0.000 0.282 54 S C 0.463 175.023 174.600 -0.068 0.000 1.338 54 S CA 0.078 58.218 58.200 -0.099 0.000 1.045 54 S CB 0.491 63.610 63.200 -0.136 0.000 0.873 54 S HN 0.929 nan 8.310 nan 0.000 0.516 55 D N 1.485 121.849 120.400 -0.060 0.000 2.582 55 D HA 0.337 4.978 4.640 0.001 0.000 0.246 55 D C -0.582 175.700 176.300 -0.029 0.000 1.334 55 D CA -0.135 53.841 54.000 -0.040 0.000 0.805 55 D CB 0.425 41.200 40.800 -0.041 0.000 1.087 55 D HN 0.497 nan 8.370 nan 0.000 0.499 56 E N -0.529 119.648 120.200 -0.038 0.000 2.383 56 E HA 0.310 4.661 4.350 0.001 0.000 0.275 56 E C -1.894 174.697 176.600 -0.016 0.000 0.918 56 E CA -0.903 55.486 56.400 -0.019 0.000 0.764 56 E CB 1.205 30.878 29.700 -0.044 0.000 1.252 56 E HN 0.067 nan 8.360 nan 0.000 0.449 57 Y N 3.222 123.462 120.300 -0.100 0.000 2.328 57 Y HA 0.516 5.067 4.550 0.001 0.000 0.337 57 Y C -0.437 175.380 175.900 -0.139 0.000 1.008 57 Y CA 0.069 58.083 58.100 -0.143 0.000 1.129 57 Y CB 0.602 38.985 38.460 -0.128 0.000 1.185 57 Y HN 0.595 nan 8.280 nan 0.000 0.476 58 E N 2.916 122.784 120.200 -0.553 0.000 2.421 58 E HA 0.232 4.582 4.350 0.001 0.000 0.278 58 E C -1.954 174.404 176.600 -0.403 0.000 1.141 58 E CA -1.242 54.959 56.400 -0.332 0.000 0.880 58 E CB 0.816 30.418 29.700 -0.163 0.000 1.381 58 E HN 0.441 nan 8.360 nan 0.000 0.436 59 Q N 0.662 120.319 119.800 -0.237 0.000 2.256 59 Q HA 0.592 4.933 4.340 0.001 0.000 0.257 59 Q C -0.995 174.908 176.000 -0.162 0.000 0.936 59 Q CA -0.174 55.510 55.803 -0.199 0.000 0.903 59 Q CB 1.733 30.401 28.738 -0.117 0.000 1.263 59 Q HN 0.421 nan 8.270 nan 0.000 0.440 60 L N 1.518 122.633 121.223 -0.179 0.000 2.356 60 L HA 0.536 4.877 4.340 0.001 0.000 0.277 60 L C -0.025 176.790 176.870 -0.091 0.000 0.996 60 L CA -0.963 53.787 54.840 -0.151 0.000 0.822 60 L CB 1.878 43.757 42.059 -0.300 0.000 1.256 60 L HN 0.718 nan 8.230 nan 0.000 0.413 61 S N 0.649 116.334 115.700 -0.025 0.000 2.584 61 S HA 0.026 4.497 4.470 0.001 0.000 0.270 61 S C 1.149 175.750 174.600 0.001 0.000 1.346 61 S CA -0.178 58.022 58.200 0.001 0.000 1.018 61 S CB 1.540 64.755 63.200 0.026 0.000 0.899 61 S HN 0.642 nan 8.310 nan 0.000 0.542 62 S N 0.473 116.198 115.700 0.041 0.000 2.447 62 S HA -0.089 4.381 4.470 0.001 0.000 0.233 62 S C 1.478 176.158 174.600 0.133 0.000 1.006 62 S CA 1.257 59.521 58.200 0.106 0.000 0.957 62 S CB -0.642 62.684 63.200 0.210 0.000 0.773 62 S HN 0.775 nan 8.310 nan 0.000 0.507 63 E N 1.209 121.464 120.200 0.093 0.000 2.072 63 E HA 0.147 4.497 4.350 0.001 0.000 0.190 63 E C 2.300 178.936 176.600 0.060 0.000 0.982 63 E CA 1.109 57.559 56.400 0.083 0.000 0.803 63 E CB -0.452 29.283 29.700 0.058 0.000 0.755 63 E HN 0.523 nan 8.360 nan 0.000 0.453 64 A N 0.576 123.435 122.820 0.065 0.000 1.898 64 A HA -0.094 4.227 4.320 0.001 0.000 0.216 64 A C 2.162 179.808 177.584 0.103 0.000 1.181 64 A CA 0.937 53.017 52.037 0.071 0.000 0.620 64 A CB -0.609 18.505 19.000 0.190 0.000 0.819 64 A HN 0.178 nan 8.150 nan 0.000 0.442 65 L N -0.898 120.423 121.223 0.164 0.000 2.093 65 L HA -0.162 4.178 4.340 0.001 0.000 0.208 65 L C 2.656 179.501 176.870 -0.040 0.000 1.085 65 L CA 1.631 56.506 54.840 0.058 0.000 0.755 65 L CB -0.274 41.478 42.059 -0.510 0.000 0.904 65 L HN 0.439 nan 8.230 nan 0.000 0.435 66 E N 0.311 120.560 120.200 0.082 0.000 2.072 66 E HA -0.133 4.217 4.350 0.001 0.000 0.190 66 E C 2.094 178.761 176.600 0.111 0.000 0.982 66 E CA 1.297 57.863 56.400 0.277 0.000 0.803 66 E CB -0.081 29.821 29.700 0.338 0.000 0.755 66 E HN 0.330 nan 8.360 nan 0.000 0.453 67 A N 1.276 124.111 122.820 0.025 0.000 1.859 67 A HA -0.171 4.149 4.320 0.001 0.000 0.217 67 A C 2.522 180.048 177.584 -0.097 0.000 1.198 67 A CA 2.748 54.761 52.037 -0.040 0.000 0.629 67 A CB -1.398 17.552 19.000 -0.082 0.000 0.830 67 A HN 0.397 nan 8.150 nan 0.000 0.446 68 A N -0.727 121.953 122.820 -0.234 0.000 1.917 68 A HA -0.248 4.073 4.320 0.001 0.000 0.219 68 A C 2.293 179.830 177.584 -0.078 0.000 1.182 68 A CA 2.040 53.896 52.037 -0.302 0.000 0.633 68 A CB -0.552 18.033 19.000 -0.693 0.000 0.819 68 A HN 0.571 nan 8.150 nan 0.000 0.448 69 R N -0.667 119.848 120.500 0.025 0.000 2.092 69 R HA -0.091 4.250 4.340 0.001 0.000 0.231 69 R C 1.871 178.218 176.300 0.079 0.000 1.119 69 R CA 1.367 57.526 56.100 0.098 0.000 0.970 69 R CB -0.255 30.168 30.300 0.204 0.000 0.864 69 R HN 0.468 nan 8.270 nan 0.000 0.440 70 I N 0.650 121.256 120.570 0.061 0.000 2.142 70 I HA -0.323 3.848 4.170 0.001 0.000 0.240 70 I C 2.735 178.868 176.117 0.028 0.000 1.078 70 I CA 0.950 62.281 61.300 0.050 0.000 1.343 70 I CB -1.598 36.423 38.000 0.036 0.000 1.046 70 I HN 0.374 nan 8.210 nan 0.000 0.405 71 C N 1.358 120.655 119.300 -0.005 0.000 2.388 71 C HA -0.228 4.232 4.460 0.001 0.000 0.277 71 C C 3.205 178.197 174.990 0.003 0.000 1.210 71 C CA 1.620 60.629 59.018 -0.016 0.000 1.743 71 C CB -1.236 26.470 27.740 -0.057 0.000 2.047 71 C HN 0.586 nan 8.230 nan 0.000 0.458 72 A N -0.122 122.694 122.820 -0.006 0.000 1.908 72 A HA -0.235 4.086 4.320 0.001 0.000 0.218 72 A C 2.170 179.737 177.584 -0.027 0.000 1.181 72 A CA 2.071 54.102 52.037 -0.009 0.000 0.627 72 A CB -1.150 17.846 19.000 -0.006 0.000 0.818 72 A HN 0.860 nan 8.150 nan 0.000 0.445 73 N N -0.914 117.796 118.700 0.017 0.000 2.084 73 N HA -0.204 4.536 4.740 0.001 0.000 0.190 73 N C 1.717 177.233 175.510 0.009 0.000 1.030 73 N CA 1.525 54.605 53.050 0.051 0.000 0.849 73 N CB -0.079 38.501 38.487 0.154 0.000 1.012 73 N HN 0.225 nan 8.380 nan 0.000 0.423 74 K N 0.491 120.909 120.400 0.031 0.000 2.020 74 K HA -0.186 4.135 4.320 0.001 0.000 0.212 74 K C 1.828 178.418 176.600 -0.015 0.000 1.050 74 K CA 1.304 57.604 56.287 0.022 0.000 0.929 74 K CB -0.905 31.614 32.500 0.032 0.000 0.714 74 K HN 0.330 nan 8.250 nan 0.000 0.443 75 Y N 0.033 120.266 120.300 -0.113 0.000 2.242 75 Y HA -0.179 4.369 4.550 -0.003 0.000 0.291 75 Y C 1.815 177.584 175.900 -0.219 0.000 1.137 75 Y CA 1.406 59.428 58.100 -0.131 0.000 1.181 75 Y CB 0.044 38.440 38.460 -0.106 0.000 0.989 75 Y HN -0.012 nan 8.280 nan 0.000 0.527 76 M N -0.311 119.103 119.600 -0.311 0.000 2.132 76 M HA -0.143 4.337 4.480 0.001 0.000 0.263 76 M C 2.370 178.348 176.300 -0.535 0.000 1.065 76 M CA 1.767 56.646 55.300 -0.701 0.000 1.122 76 M CB -1.553 30.098 32.600 -1.582 0.000 1.365 76 M HN 0.354 nan 8.290 nan 0.000 0.411 77 V N 0.217 120.002 119.914 -0.216 0.000 2.295 77 V HA -0.247 3.874 4.120 0.001 0.000 0.246 77 V C 2.113 178.158 176.094 -0.081 0.000 1.049 77 V CA 2.179 64.524 62.300 0.074 0.000 1.024 77 V CB -1.553 30.353 31.823 0.138 0.000 0.648 77 V HN 0.564 nan 8.190 nan 0.000 0.447 78 K N 2.115 122.406 120.400 -0.182 0.000 2.439 78 K HA 0.003 4.323 4.320 0.001 0.000 0.197 78 K C 1.938 178.331 176.600 -0.344 0.000 1.041 78 K CA 1.441 57.599 56.287 -0.214 0.000 0.970 78 K CB -0.260 32.126 32.500 -0.190 0.000 0.773 78 K HN 0.662 nan 8.250 nan 0.000 0.479 79 S N -0.921 114.467 115.700 -0.521 0.000 2.506 79 S HA 0.084 4.554 4.470 0.001 0.000 0.219 79 S C 1.506 175.740 174.600 -0.611 0.000 1.031 79 S CA -0.028 57.738 58.200 -0.725 0.000 0.911 79 S CB 0.145 62.656 63.200 -1.148 0.000 0.812 79 S HN 0.428 nan 8.310 nan 0.000 0.497 80 C N 1.072 120.163 119.300 -0.349 0.000 3.882 80 C HA 0.733 5.194 4.460 0.001 0.000 0.340 80 C C 1.131 176.125 174.990 0.007 0.000 1.563 80 C CA -0.338 58.588 59.018 -0.152 0.000 1.870 80 C CB -0.349 27.344 27.740 -0.078 0.000 2.795 80 C HN 0.934 nan 8.230 nan 0.000 0.692 81 G N 1.691 110.501 108.800 0.017 0.000 3.055 81 G HA2 -0.135 3.826 3.960 0.001 0.000 0.686 81 G HA3 -0.135 3.826 3.960 0.001 0.000 0.686 81 G C 0.141 175.143 174.900 0.170 0.000 1.087 81 G CA 0.031 45.172 45.100 0.069 0.000 0.779 81 G HN 0.292 nan 8.290 nan 0.000 0.599 82 K N 0.187 120.660 120.400 0.122 0.000 2.304 82 K HA -0.178 4.142 4.320 0.001 0.000 0.204 82 K C 1.283 177.841 176.600 -0.071 0.000 1.044 82 K CA 2.508 58.853 56.287 0.096 0.000 0.932 82 K CB -0.037 32.488 32.500 0.042 0.000 0.735 82 K HN 0.541 nan 8.250 nan 0.000 0.468 83 D N -2.160 118.221 120.400 -0.031 0.000 2.479 83 D HA 0.134 4.775 4.640 0.001 0.000 0.218 83 D C 0.668 177.001 176.300 0.055 0.000 1.177 83 D CA 0.099 54.066 54.000 -0.055 0.000 0.830 83 D CB 1.063 41.873 40.800 0.016 0.000 1.014 83 D HN 0.295 nan 8.370 nan 0.000 0.503 84 G N 0.233 109.075 108.800 0.070 0.000 3.088 84 G HA2 0.299 4.259 3.960 0.001 0.000 0.212 84 G HA3 0.299 4.259 3.960 0.001 0.000 0.212 84 G C 0.107 174.895 174.900 -0.186 0.000 1.173 84 G CA -0.040 45.141 45.100 0.134 0.000 0.779 84 G HN 0.298 nan 8.290 nan 0.000 0.540 85 F N -2.409 117.253 119.950 -0.481 0.000 2.831 85 F HA 0.733 5.261 4.527 0.002 0.000 0.318 85 F C -1.407 174.218 175.800 -0.292 0.000 1.174 85 F CA -1.938 55.633 58.000 -0.716 0.000 0.918 85 F CB 1.294 40.095 39.000 -0.331 0.000 1.364 85 F HN -0.025 nan 8.300 nan 0.000 0.475 86 H N 1.470 120.440 119.070 -0.168 0.000 2.759 86 H HA 0.751 5.307 4.556 0.000 0.000 0.354 86 H C -2.040 173.468 175.328 0.300 0.000 1.074 86 H CA -0.952 55.097 56.048 0.001 0.000 1.226 86 H CB 1.798 31.597 29.762 0.062 0.000 1.648 86 H HN 0.994 nan 8.280 nan 0.000 0.529 87 I N 4.840 125.263 120.570 -0.245 0.000 2.730 87 I HA 0.595 4.766 4.170 0.001 0.000 0.298 87 I C -1.405 174.624 176.117 -0.147 0.000 1.089 87 I CA -0.836 60.438 61.300 -0.043 0.000 1.041 87 I CB 1.249 39.383 38.000 0.223 0.000 1.235 87 I HN 0.714 nan 8.210 nan 0.000 0.423 88 R N 5.240 125.766 120.500 0.043 0.000 2.561 88 R HA 0.467 4.808 4.340 0.001 0.000 0.266 88 R C -2.020 174.374 176.300 0.156 0.000 1.091 88 R CA -0.629 55.557 56.100 0.143 0.000 0.927 88 R CB 2.347 32.811 30.300 0.273 0.000 1.240 88 R HN 0.441 nan 8.270 nan 0.000 0.449 89 V N 5.323 125.351 119.914 0.191 0.000 2.432 89 V HA 0.241 4.362 4.120 0.001 0.000 0.271 89 V C 0.953 177.077 176.094 0.051 0.000 1.046 89 V CA -0.187 62.181 62.300 0.114 0.000 0.945 89 V CB 1.273 33.202 31.823 0.176 0.000 0.992 89 V HN 0.623 nan 8.190 nan 0.000 0.471 90 R N 3.944 124.428 120.500 -0.027 0.000 2.449 90 R HA 0.287 4.628 4.340 0.001 0.000 0.262 90 R C -0.722 175.486 176.300 -0.152 0.000 1.006 90 R CA -0.191 55.902 56.100 -0.011 0.000 1.104 90 R CB -0.239 30.056 30.300 -0.007 0.000 1.206 90 R HN 0.354 nan 8.270 nan 0.000 0.538 91 L N 0.090 121.081 121.223 -0.388 0.000 2.333 91 L HA 0.436 4.777 4.340 0.001 0.000 0.269 91 L C -0.476 175.942 176.870 -0.753 0.000 1.010 91 L CA -0.848 53.745 54.840 -0.412 0.000 0.818 91 L CB 1.539 43.418 42.059 -0.300 0.000 1.306 91 L HN 0.168 nan 8.230 nan 0.000 0.430 92 H N -0.086 119.018 119.070 0.056 0.000 3.012 92 H HA 0.552 5.108 4.556 0.001 0.000 0.367 92 H C -2.444 172.921 175.328 0.062 0.000 1.211 92 H CA -1.435 54.674 56.048 0.102 0.000 1.139 92 H CB 0.952 30.777 29.762 0.106 0.000 1.838 92 H HN 0.403 nan 8.280 nan 0.000 0.550 93 P HA 0.213 nan 4.420 nan 0.000 0.275 93 P C -1.041 176.412 177.300 0.254 0.000 1.227 93 P CA 0.024 63.259 63.100 0.225 0.000 0.781 93 P CB 1.332 33.123 31.700 0.152 0.000 0.906 125 T N -3.297 111.308 114.554 0.084 0.000 2.812 125 T HA 0.805 5.155 4.350 0.001 0.000 0.294 125 T C -1.410 173.321 174.700 0.051 0.000 1.159 125 T CA -0.808 61.337 62.100 0.076 0.000 1.008 125 T CB 1.868 70.803 68.868 0.112 0.000 1.289 125 T HN 1.300 nan 8.240 nan 0.000 0.514 126 V N 0.507 120.439 119.914 0.032 0.000 2.668 126 V HA 0.804 4.925 4.120 0.001 0.000 0.304 126 V C -0.227 175.854 176.094 -0.023 0.000 1.071 126 V CA -0.809 61.487 62.300 -0.006 0.000 0.894 126 V CB 1.334 33.151 31.823 -0.010 0.000 1.008 126 V HN 1.418 nan 8.190 nan 0.000 0.425 127 A N 4.462 127.238 122.820 -0.072 0.000 2.350 127 A HA 0.872 5.193 4.320 0.001 0.000 0.324 127 A C -0.353 177.133 177.584 -0.164 0.000 1.118 127 A CA -0.758 51.223 52.037 -0.093 0.000 0.783 127 A CB 1.317 20.245 19.000 -0.120 0.000 1.236 127 A HN 0.861 nan 8.150 nan 0.000 0.457 128 R N 1.304 121.706 120.500 -0.163 0.000 2.457 128 R HA 0.650 4.990 4.340 0.001 0.000 0.284 128 R C -1.319 174.783 176.300 -0.330 0.000 1.024 128 R CA -0.164 55.755 56.100 -0.301 0.000 1.025 128 R CB 0.959 31.098 30.300 -0.269 0.000 1.063 128 R HN 0.498 nan 8.270 nan 0.000 0.493 129 V N 2.998 122.594 119.914 -0.528 0.000 2.841 129 V HA 0.359 4.480 4.120 0.001 0.000 0.310 129 V C -1.028 174.745 176.094 -0.535 0.000 1.090 129 V CA -0.973 61.098 62.300 -0.381 0.000 0.930 129 V CB 1.897 33.519 31.823 -0.335 0.000 1.014 129 V HN 0.867 nan 8.190 nan 0.000 0.425 130 H N 1.604 120.574 119.070 -0.167 0.000 2.651 130 H HA 0.650 5.206 4.556 0.000 0.000 0.353 130 H C -0.185 175.128 175.328 -0.025 0.000 1.178 130 H CA -0.824 55.216 56.048 -0.013 0.000 1.224 130 H CB 1.227 31.014 29.762 0.042 0.000 1.702 130 H HN 0.537 nan 8.280 nan 0.000 0.550 131 I N 1.334 121.996 120.570 0.154 0.000 2.618 131 I HA 0.086 4.257 4.170 0.001 0.000 0.284 131 I C 1.204 177.333 176.117 0.020 0.000 1.146 131 I CA 1.156 62.489 61.300 0.055 0.000 1.425 131 I CB 0.274 38.305 38.000 0.052 0.000 1.383 131 I HN 1.029 nan 8.210 nan 0.000 0.562 132 G N 4.171 112.955 108.800 -0.027 0.000 2.176 132 G HA2 -0.292 3.668 3.960 0.001 0.000 0.253 132 G HA3 -0.292 3.668 3.960 0.001 0.000 0.253 132 G C 0.268 175.120 174.900 -0.081 0.000 0.979 132 G CA -0.037 45.026 45.100 -0.063 0.000 0.641 132 G HN 0.647 nan 8.290 nan 0.000 0.530 133 Q N 0.673 120.439 119.800 -0.056 0.000 2.288 133 Q HA 0.524 4.864 4.340 0.001 0.000 0.254 133 Q C 0.459 176.395 176.000 -0.107 0.000 0.932 133 Q CA -0.561 55.197 55.803 -0.075 0.000 0.902 133 Q CB 1.135 29.864 28.738 -0.016 0.000 1.203 133 Q HN 0.219 nan 8.270 nan 0.000 0.415 134 V N 6.630 126.463 119.914 -0.134 0.000 2.529 134 V HA -0.044 4.076 4.120 0.001 0.000 0.292 134 V C 1.145 177.158 176.094 -0.134 0.000 1.028 134 V CA 0.617 62.830 62.300 -0.146 0.000 1.074 134 V CB 0.530 32.220 31.823 -0.222 0.000 0.958 134 V HN 0.846 nan 8.190 nan 0.000 0.481 135 I N 3.386 123.878 120.570 -0.130 0.000 2.729 135 I HA 0.189 4.360 4.170 0.001 0.000 0.256 135 I C 0.789 176.844 176.117 -0.104 0.000 1.115 135 I CA 0.976 62.176 61.300 -0.166 0.000 1.446 135 I CB 0.236 38.096 38.000 -0.234 0.000 1.176 135 I HN 0.480 nan 8.210 nan 0.000 0.446 136 M N -0.435 119.135 119.600 -0.050 0.000 2.484 136 M HA 0.397 4.877 4.480 0.001 0.000 0.289 136 M C -1.496 174.778 176.300 -0.044 0.000 1.206 136 M CA -0.241 55.050 55.300 -0.014 0.000 0.892 136 M CB 2.790 35.421 32.600 0.052 0.000 1.712 136 M HN -0.167 nan 8.290 nan 0.000 0.462 137 S N 2.823 118.468 115.700 -0.090 0.000 2.541 137 S HA 0.757 5.228 4.470 0.001 0.000 0.280 137 S C -1.261 173.319 174.600 -0.034 0.000 1.112 137 S CA -0.654 57.410 58.200 -0.227 0.000 0.925 137 S CB 1.859 64.561 63.200 -0.830 0.000 1.067 137 S HN 0.574 nan 8.310 nan 0.000 0.479 138 I N 2.645 123.225 120.570 0.017 0.000 2.647 138 I HA 0.584 4.754 4.170 0.001 0.000 0.295 138 I C -0.391 175.913 176.117 0.311 0.000 1.078 138 I CA -0.883 60.533 61.300 0.193 0.000 1.048 138 I CB 2.221 40.258 38.000 0.063 0.000 1.239 138 I HN 0.612 nan 8.210 nan 0.000 0.421 139 R N 3.072 123.800 120.500 0.381 0.000 2.750 139 R HA 0.912 5.252 4.340 0.001 0.000 0.281 139 R C -0.892 175.431 176.300 0.038 0.000 0.972 139 R CA -0.576 55.703 56.100 0.298 0.000 0.912 139 R CB 2.407 32.928 30.300 0.369 0.000 1.187 139 R HN 0.608 nan 8.270 nan 0.000 0.464 140 T N -0.029 114.547 114.554 0.037 0.000 2.647 140 T HA 0.307 4.657 4.350 0.001 0.000 0.302 140 T C -1.296 173.527 174.700 0.205 0.000 1.389 140 T CA -0.873 61.136 62.100 -0.152 0.000 1.037 140 T CB 1.048 69.853 68.868 -0.105 0.000 1.755 140 T HN 0.595 nan 8.240 nan 0.000 0.467 141 K N 1.408 121.946 120.400 0.230 0.000 2.185 141 K HA 0.427 4.748 4.320 0.001 0.000 0.271 141 K C 1.430 178.116 176.600 0.143 0.000 1.013 141 K CA -0.354 56.075 56.287 0.237 0.000 0.943 141 K CB 0.763 33.401 32.500 0.230 0.000 0.998 141 K HN 0.393 nan 8.250 nan 0.000 0.468 142 L N 1.959 123.253 121.223 0.119 0.000 2.137 142 L HA -0.301 4.040 4.340 0.001 0.000 0.213 142 L C 1.976 178.888 176.870 0.071 0.000 1.085 142 L CA 1.444 56.333 54.840 0.082 0.000 0.760 142 L CB -0.506 41.594 42.059 0.068 0.000 0.893 142 L HN 0.614 nan 8.230 nan 0.000 0.434 143 Q N -0.216 119.634 119.800 0.083 0.000 2.291 143 Q HA -0.107 4.233 4.340 0.001 0.000 0.206 143 Q C 1.508 177.567 176.000 0.098 0.000 0.976 143 Q CA 0.978 56.828 55.803 0.078 0.000 0.875 143 Q CB -0.147 28.642 28.738 0.085 0.000 0.927 143 Q HN 0.455 nan 8.270 nan 0.000 0.450 144 N N 0.072 118.846 118.700 0.123 0.000 2.322 144 N HA -0.015 4.726 4.740 0.001 0.000 0.194 144 N C 0.899 176.470 175.510 0.101 0.000 1.126 144 N CA 0.143 53.304 53.050 0.186 0.000 0.845 144 N CB 0.161 38.753 38.487 0.175 0.000 0.976 144 N HN 0.280 nan 8.380 nan 0.000 0.475 145 K N 2.271 122.697 120.400 0.043 0.000 2.049 145 K HA -0.289 4.031 4.320 0.001 0.000 0.219 145 K C 1.512 178.098 176.600 -0.023 0.000 1.056 145 K CA 2.119 58.410 56.287 0.006 0.000 0.946 145 K CB -0.016 32.481 32.500 -0.005 0.000 0.723 145 K HN 0.383 nan 8.250 nan 0.000 0.453 146 E N -0.782 119.367 120.200 -0.084 0.000 2.118 146 E HA -0.241 4.109 4.350 0.001 0.000 0.195 146 E C 1.927 178.455 176.600 -0.120 0.000 0.992 146 E CA 1.306 57.620 56.400 -0.143 0.000 0.804 146 E CB -0.478 29.084 29.700 -0.230 0.000 0.741 146 E HN 0.551 nan 8.360 nan 0.000 0.458 147 H N 0.551 119.664 119.070 0.073 0.000 2.428 147 H HA 0.005 4.567 4.556 0.010 0.000 0.296 147 H C 2.362 177.766 175.328 0.127 0.000 1.062 147 H CA 1.250 57.406 56.048 0.180 0.000 1.350 147 H CB 0.064 29.881 29.762 0.091 0.000 1.403 147 H HN 0.097 nan 8.280 nan 0.000 0.533 148 V N 1.322 121.311 119.914 0.126 0.000 2.307 148 V HA -0.210 3.910 4.120 0.001 0.000 0.245 148 V C 2.682 178.772 176.094 -0.008 0.000 1.045 148 V CA 1.403 63.723 62.300 0.033 0.000 1.024 148 V CB -0.505 31.317 31.823 -0.002 0.000 0.651 148 V HN 0.258 nan 8.190 nan 0.000 0.449 149 I N 0.157 120.714 120.570 -0.021 0.000 2.208 149 I HA -0.265 3.906 4.170 0.001 0.000 0.245 149 I C 2.629 178.700 176.117 -0.076 0.000 1.097 149 I CA 1.882 63.156 61.300 -0.044 0.000 1.363 149 I CB -0.342 37.631 38.000 -0.044 0.000 1.051 149 I HN 0.352 nan 8.210 nan 0.000 0.413 150 E N 1.267 121.403 120.200 -0.108 0.000 2.106 150 E HA -0.160 4.190 4.350 0.001 0.000 0.192 150 E C 2.076 178.435 176.600 -0.401 0.000 0.984 150 E CA 1.495 57.729 56.400 -0.277 0.000 0.806 150 E CB -0.126 29.339 29.700 -0.392 0.000 0.750 150 E HN 0.420 nan 8.360 nan 0.000 0.458 151 A N 0.473 123.143 122.820 -0.249 0.000 1.858 151 A HA -0.121 4.199 4.320 0.001 0.000 0.216 151 A C 2.303 179.825 177.584 -0.103 0.000 1.190 151 A CA 1.493 53.439 52.037 -0.152 0.000 0.617 151 A CB -0.785 18.223 19.000 0.013 0.000 0.827 151 A HN 0.326 nan 8.150 nan 0.000 0.443 152 L N -1.053 120.132 121.223 -0.065 0.000 2.056 152 L HA -0.150 4.191 4.340 0.001 0.000 0.207 152 L C 2.776 179.635 176.870 -0.019 0.000 1.078 152 L CA 1.675 56.498 54.840 -0.028 0.000 0.749 152 L CB -0.509 41.539 42.059 -0.019 0.000 0.901 152 L HN 0.486 nan 8.230 nan 0.000 0.433 153 R N 0.495 120.973 120.500 -0.036 0.000 2.120 153 R HA -0.150 4.191 4.340 0.001 0.000 0.234 153 R C 2.391 178.749 176.300 0.096 0.000 1.123 153 R CA 1.286 57.389 56.100 0.005 0.000 0.975 153 R CB 0.001 30.290 30.300 -0.017 0.000 0.866 153 R HN 0.324 nan 8.270 nan 0.000 0.446 154 R N -0.335 120.173 120.500 0.013 0.000 2.062 154 R HA 0.059 4.400 4.340 0.001 0.000 0.226 154 R C 2.383 178.753 176.300 0.116 0.000 1.125 154 R CA 1.007 57.138 56.100 0.051 0.000 0.966 154 R CB -0.281 29.935 30.300 -0.139 0.000 0.861 154 R HN 0.210 nan 8.270 nan 0.000 0.433 155 A N 2.709 125.530 122.820 0.003 0.000 1.978 155 A HA -0.226 4.095 4.320 0.001 0.000 0.220 155 A C 1.956 179.475 177.584 -0.109 0.000 1.170 155 A CA 1.773 53.770 52.037 -0.066 0.000 0.636 155 A CB -0.473 18.489 19.000 -0.064 0.000 0.810 155 A HN 0.414 nan 8.150 nan 0.000 0.448 156 K N -1.627 118.771 120.400 -0.003 0.000 2.585 156 K HA -0.012 4.309 4.320 0.001 0.000 0.194 156 K C 0.932 177.460 176.600 -0.120 0.000 1.037 156 K CA 1.099 57.379 56.287 -0.012 0.000 0.964 156 K CB -0.459 32.027 32.500 -0.023 0.000 0.787 156 K HN 0.339 nan 8.250 nan 0.000 0.488 157 F N 1.681 121.546 119.950 -0.142 0.000 2.615 157 F HA 0.096 4.622 4.527 -0.001 0.000 0.297 157 F C 1.621 177.322 175.800 -0.166 0.000 1.124 157 F CA 0.531 58.461 58.000 -0.117 0.000 1.451 157 F CB 0.326 39.264 39.000 -0.103 0.000 1.103 157 F HN -0.069 nan 8.300 nan 0.000 0.569 158 K N -0.081 120.207 120.400 -0.187 0.000 2.486 158 K HA 0.049 4.370 4.320 0.001 0.000 0.194 158 K C -0.523 175.881 176.600 -0.325 0.000 1.033 158 K CA 0.449 56.538 56.287 -0.329 0.000 1.004 158 K CB -0.369 31.804 32.500 -0.545 0.000 0.798 158 K HN 0.081 nan 8.250 nan 0.000 0.495 159 F N 2.051 121.978 119.950 -0.040 0.000 2.482 159 F HA 0.354 4.881 4.527 -0.000 0.000 0.331 159 F C -1.811 173.938 175.800 -0.086 0.000 1.115 159 F CA -3.470 54.487 58.000 -0.072 0.000 0.955 159 F CB 1.224 40.169 39.000 -0.093 0.000 1.136 159 F HN -0.164 nan 8.300 nan 0.000 0.452 160 P HA 0.369 nan 4.420 nan 0.000 0.286 160 P C 0.194 177.495 177.300 0.002 0.000 1.293 160 P CA 0.071 63.190 63.100 0.032 0.000 0.770 160 P CB 0.712 32.425 31.700 0.022 0.000 1.206 161 G N -0.356 108.430 108.800 -0.024 0.000 2.806 161 G HA2 -0.203 3.758 3.960 0.001 0.000 0.236 161 G HA3 -0.203 3.758 3.960 0.001 0.000 0.236 161 G C -0.555 174.314 174.900 -0.052 0.000 1.387 161 G CA -0.532 44.546 45.100 -0.037 0.000 0.884 161 G HN 0.748 nan 8.290 nan 0.000 0.560 162 R N 0.235 120.703 120.500 -0.054 0.000 2.428 162 R HA 0.549 4.889 4.340 0.001 0.000 0.294 162 R C -0.366 175.898 176.300 -0.059 0.000 1.000 162 R CA -0.461 55.601 56.100 -0.063 0.000 0.960 162 R CB 1.346 31.613 30.300 -0.054 0.000 1.076 162 R HN 0.583 nan 8.270 nan 0.000 0.475 163 Q N 1.222 120.986 119.800 -0.060 0.000 2.397 163 Q HA 0.425 4.766 4.340 0.001 0.000 0.275 163 Q C -1.105 174.872 176.000 -0.038 0.000 1.090 163 Q CA -0.563 55.213 55.803 -0.044 0.000 0.809 163 Q CB 2.831 31.561 28.738 -0.013 0.000 1.362 163 Q HN 0.286 nan 8.270 nan 0.000 0.431 164 K N 1.158 121.543 120.400 -0.024 0.000 2.281 164 K HA 0.673 4.994 4.320 0.001 0.000 0.242 164 K C -0.743 175.868 176.600 0.018 0.000 0.971 164 K CA -0.741 55.541 56.287 -0.010 0.000 0.834 164 K CB 1.940 34.431 32.500 -0.014 0.000 1.181 164 K HN 0.475 nan 8.250 nan 0.000 0.435 165 I N 1.655 122.245 120.570 0.033 0.000 2.406 165 I HA 0.214 4.385 4.170 0.001 0.000 0.290 165 I C -0.794 175.392 176.117 0.115 0.000 0.999 165 I CA -0.763 60.570 61.300 0.055 0.000 1.124 165 I CB 1.385 39.396 38.000 0.018 0.000 1.289 165 I HN 0.565 nan 8.210 nan 0.000 0.441 166 H N 7.131 126.216 119.070 0.025 0.000 2.529 166 H HA 0.579 5.136 4.556 0.001 0.000 0.348 166 H C -1.400 173.954 175.328 0.044 0.000 1.079 166 H CA -0.572 55.503 56.048 0.046 0.000 1.198 166 H CB 1.276 31.079 29.762 0.069 0.000 1.521 166 H HN 0.312 nan 8.280 nan 0.000 0.514 167 I N 4.375 124.703 120.570 -0.402 0.000 2.441 167 I HA 0.426 4.597 4.170 0.001 0.000 0.295 167 I C 0.036 175.872 176.117 -0.468 0.000 0.994 167 I CA -0.175 60.907 61.300 -0.362 0.000 1.144 167 I CB 1.013 38.920 38.000 -0.155 0.000 1.314 167 I HN 0.801 nan 8.210 nan 0.000 0.445 168 S N 5.192 120.717 115.700 -0.292 0.000 2.661 168 S HA 0.423 4.893 4.470 0.001 0.000 0.268 168 S C -0.037 174.575 174.600 0.019 0.000 1.162 168 S CA -0.689 57.440 58.200 -0.118 0.000 0.817 168 S CB 1.683 64.837 63.200 -0.076 0.000 1.141 168 S HN 0.673 nan 8.310 nan 0.000 0.477 169 K N -0.027 120.422 120.400 0.081 0.000 2.367 169 K HA 0.379 4.699 4.320 0.001 0.000 0.194 169 K C 0.176 176.889 176.600 0.187 0.000 1.027 169 K CA -0.185 56.174 56.287 0.120 0.000 1.075 169 K CB -0.069 32.488 32.500 0.096 0.000 0.845 169 K HN 0.348 nan 8.250 nan 0.000 0.529 170 K N 0.580 121.115 120.400 0.224 0.000 2.138 170 K HA 0.101 4.422 4.320 0.001 0.000 0.263 170 K C -0.545 176.334 176.600 0.464 0.000 0.965 170 K CA -0.808 55.654 56.287 0.291 0.000 0.868 170 K CB 1.157 33.784 32.500 0.212 0.000 1.083 170 K HN 0.182 nan 8.250 nan 0.000 0.443 171 W N 2.629 124.077 121.300 0.247 0.000 2.812 171 W HA 0.038 4.697 4.660 -0.002 0.000 0.263 171 W C 0.133 176.742 176.519 0.151 0.000 1.284 171 W CA 1.350 58.881 57.345 0.310 0.000 1.430 171 W CB 0.451 30.071 29.460 0.266 0.000 1.088 171 W HN 0.910 nan 8.180 nan 0.000 0.623 172 G N 2.015 110.957 108.800 0.236 0.000 2.755 172 G HA2 -0.173 3.788 3.960 0.001 0.000 0.686 172 G HA3 -0.173 3.788 3.960 0.001 0.000 0.686 172 G C -1.164 173.812 174.900 0.127 0.000 1.427 172 G CA -0.155 44.910 45.100 -0.058 0.000 0.873 172 G HN 0.680 nan 8.290 nan 0.000 0.580 173 F N -2.862 117.092 119.950 0.006 0.000 2.770 173 F HA 0.755 5.283 4.527 0.001 0.000 0.313 173 F C -0.105 175.667 175.800 -0.047 0.000 1.154 173 F CA -0.848 57.167 58.000 0.024 0.000 0.923 173 F CB 0.500 39.548 39.000 0.081 0.000 1.301 173 F HN 0.660 nan 8.300 nan 0.000 0.449 174 T N 2.487 117.163 114.554 0.204 0.000 2.851 174 T HA 0.502 4.853 4.350 0.001 0.000 0.298 174 T C -0.541 174.218 174.700 0.099 0.000 0.977 174 T CA -0.438 61.664 62.100 0.003 0.000 1.126 174 T CB 0.491 69.346 68.868 -0.021 0.000 0.916 174 T HN 0.809 nan 8.240 nan 0.000 0.529 175 K N 1.577 121.874 120.400 -0.170 0.000 2.536 175 K HA 0.715 5.035 4.320 0.001 0.000 0.269 175 K C -1.716 174.647 176.600 -0.393 0.000 0.965 175 K CA -0.919 55.327 56.287 -0.067 0.000 0.860 175 K CB 1.535 34.126 32.500 0.151 0.000 1.423 175 K HN 0.331 nan 8.250 nan 0.000 0.438 176 F N 0.000 119.996 119.950 0.076 0.000 2.286 176 F HA 0.000 4.528 4.527 0.002 0.000 0.279 176 F CA 0.000 58.024 58.000 0.039 0.000 1.383 176 F CB 0.000 39.018 39.000 0.030 0.000 1.145 176 F HN 0.000 nan 8.300 nan 0.000 0.574