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 1p06_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 XXGQAQGVMS 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 0.000 175.500 175.510 -0.017 0.000 1.280 15 N CA 0.000 53.043 53.050 -0.012 0.000 0.885 15 N CB 0.000 38.475 38.487 -0.020 0.000 1.341 16 I N 2.041 122.600 120.570 -0.018 0.000 2.304 16 I HA 0.476 4.647 4.170 0.001 0.000 0.291 16 I C -0.088 176.003 176.117 -0.044 0.000 1.018 16 I CA -0.619 60.657 61.300 -0.039 0.000 1.260 16 I CB 0.752 38.754 38.000 0.003 0.000 1.390 16 I HN 0.155 nan 8.210 nan 0.000 0.475 17 V N 4.664 124.539 119.914 -0.065 0.000 2.789 17 V HA 0.575 4.696 4.120 0.001 0.000 0.311 17 V C 0.622 176.665 176.094 -0.084 0.000 1.073 17 V CA -0.800 61.486 62.300 -0.024 0.000 0.921 17 V CB 2.294 34.153 31.823 0.061 0.000 1.009 17 V HN 0.910 nan 8.190 nan 0.000 0.426 18 G N 2.000 110.754 108.800 -0.077 0.000 2.380 18 G HA2 0.515 4.476 3.960 0.001 0.000 0.242 18 G HA3 0.515 4.476 3.960 0.001 0.000 0.242 18 G C 0.435 175.253 174.900 -0.136 0.000 1.298 18 G CA 0.904 45.885 45.100 -0.198 0.000 0.878 18 G HN 1.756 nan 8.290 nan 0.000 0.542 30 E N 2.036 122.236 120.200 0.001 0.000 2.373 30 E HA 0.476 4.827 4.350 0.001 0.000 0.263 30 E C -1.857 174.807 176.600 0.106 0.000 1.073 30 E CA -0.370 56.036 56.400 0.010 0.000 0.894 30 E CB 1.172 30.860 29.700 -0.020 0.000 1.008 30 E HN 0.574 nan 8.360 nan 0.000 0.420 31 Y N -0.177 120.109 120.300 -0.024 0.000 2.552 31 Y HA 0.462 5.012 4.550 0.000 0.000 0.337 31 Y C -1.138 174.795 175.900 0.055 0.000 1.094 31 Y CA -1.064 57.049 58.100 0.022 0.000 1.028 31 Y CB 0.780 39.260 38.460 0.034 0.000 1.321 31 Y HN 0.404 nan 8.280 nan 0.000 0.456 32 S N 2.329 118.057 115.700 0.047 0.000 2.690 32 S HA 0.843 5.314 4.470 0.001 0.000 0.291 32 S C -1.084 173.590 174.600 0.124 0.000 1.138 32 S CA -0.678 57.510 58.200 -0.019 0.000 1.013 32 S CB 1.730 64.933 63.200 0.006 0.000 1.053 32 S HN 0.556 nan 8.310 nan 0.000 0.539 33 I N 1.805 122.409 120.570 0.057 0.000 2.410 33 I HA 0.409 4.579 4.170 0.001 0.000 0.286 33 I C -0.359 175.776 176.117 0.031 0.000 1.009 33 I CA -0.342 61.019 61.300 0.101 0.000 1.111 33 I CB 0.857 38.872 38.000 0.025 0.000 1.262 33 I HN 0.655 nan 8.210 nan 0.000 0.443 34 N N 4.978 123.707 118.700 0.048 0.000 2.707 34 N HA -0.252 4.488 4.740 0.001 0.000 0.253 34 N C -0.026 175.491 175.510 0.011 0.000 0.998 34 N CA 0.789 53.850 53.050 0.018 0.000 0.751 34 N CB -1.117 37.361 38.487 -0.014 0.000 0.920 34 N HN 0.803 nan 8.380 nan 0.000 0.539 40 S N 0.188 115.854 115.700 -0.056 0.000 2.589 40 S HA 0.627 5.097 4.470 0.001 0.000 0.265 40 S C -0.417 174.112 174.600 -0.118 0.000 1.342 40 S CA 0.223 58.376 58.200 -0.079 0.000 1.005 40 S CB 0.369 63.516 63.200 -0.087 0.000 0.909 40 S HN 0.439 nan 8.310 nan 0.000 0.555 41 L N 0.976 122.112 121.223 -0.145 0.000 2.381 41 L HA 0.639 4.980 4.340 0.001 0.000 0.268 41 L C -0.597 176.101 176.870 -0.286 0.000 0.997 41 L CA -0.627 54.081 54.840 -0.220 0.000 0.818 41 L CB 1.856 43.830 42.059 -0.141 0.000 1.310 41 L HN 0.650 nan 8.230 nan 0.000 0.416 42 c N -0.231 118.053 118.600 -0.526 0.000 3.336 42 c HA 0.761 5.332 4.570 0.001 0.000 0.352 42 c C -0.262 173.628 174.090 -0.334 0.000 1.567 42 c CA -0.441 55.629 56.329 -0.433 0.000 1.328 42 c CB 2.626 44.888 42.510 -0.415 0.000 1.922 42 c HN 0.845 nan 8.230 nan 0.000 0.439 43 S N -0.046 115.637 115.700 -0.028 0.000 2.566 43 S HA 0.638 5.109 4.470 0.001 0.000 0.298 43 S C -0.850 173.864 174.600 0.191 0.000 1.083 43 S CA -0.486 57.761 58.200 0.078 0.000 0.978 43 S CB 1.536 64.733 63.200 -0.005 0.000 1.073 43 S HN 0.512 nan 8.310 nan 0.000 0.491 44 V N 2.418 122.293 119.914 -0.066 0.000 2.686 44 V HA 0.344 4.465 4.120 0.001 0.000 0.295 44 V C 1.393 177.318 176.094 -0.280 0.000 1.055 44 V CA 0.472 62.490 62.300 -0.470 0.000 1.050 44 V CB 0.965 32.320 31.823 -0.780 0.000 0.984 44 V HN 1.126 nan 8.190 nan 0.000 0.482 45 G N 3.324 112.008 108.800 -0.193 0.000 2.664 45 G HA2 0.217 4.178 3.960 0.001 0.000 0.216 45 G HA3 0.217 4.178 3.960 0.001 0.000 0.216 45 G C -0.234 174.204 174.900 -0.771 0.000 1.243 45 G CA 0.276 45.155 45.100 -0.368 0.000 0.859 45 G HN 0.474 nan 8.290 nan 0.000 0.574 46 F N -0.268 119.749 119.950 0.111 0.000 2.608 46 F HA 0.551 5.079 4.527 0.002 0.000 0.309 46 F C 0.124 175.998 175.800 0.124 0.000 1.103 46 F CA -0.914 57.142 58.000 0.094 0.000 0.954 46 F CB 1.980 41.035 39.000 0.091 0.000 1.267 46 F HN -0.027 nan 8.300 nan 0.000 0.444 47 S N 0.588 116.459 115.700 0.285 0.000 2.608 47 S HA 0.388 4.859 4.470 0.001 0.000 0.261 47 S C 1.195 175.897 174.600 0.170 0.000 1.314 47 S CA 0.013 58.336 58.200 0.204 0.000 0.992 47 S CB 1.214 64.490 63.200 0.127 0.000 0.935 47 S HN 0.823 nan 8.310 nan 0.000 0.564 48 A N 1.159 123.981 122.820 0.003 0.000 2.285 48 A HA -0.020 4.301 4.320 0.001 0.000 0.214 48 A C 0.967 178.564 177.584 0.022 0.000 1.188 48 A CA 0.995 53.038 52.037 0.010 0.000 0.707 48 A CB -0.921 18.087 19.000 0.013 0.000 0.771 48 A HN 0.646 nan 8.150 nan 0.000 0.488 49 T N 0.918 115.491 114.554 0.033 0.000 2.889 49 T HA 0.414 4.764 4.350 0.001 0.000 0.291 49 T C -0.051 174.691 174.700 0.069 0.000 0.995 49 T CA -0.260 61.882 62.100 0.070 0.000 1.092 49 T CB 1.190 70.147 68.868 0.148 0.000 0.954 49 T HN 0.363 nan 8.240 nan 0.000 0.506 50 K N 1.191 121.642 120.400 0.086 0.000 2.123 50 K HA 0.720 5.040 4.320 0.001 0.000 0.259 50 K C 0.344 177.032 176.600 0.147 0.000 0.960 50 K CA -0.741 55.597 56.287 0.086 0.000 0.872 50 K CB 1.771 34.308 32.500 0.061 0.000 1.079 50 K HN 0.775 nan 8.250 nan 0.000 0.440 51 G N 1.181 110.073 108.800 0.153 0.000 2.682 51 G HA2 0.670 4.630 3.960 0.001 0.000 0.303 51 G HA3 0.670 4.630 3.960 0.001 0.000 0.303 51 G C -1.874 173.129 174.900 0.171 0.000 1.341 51 G CA -0.777 44.424 45.100 0.169 0.000 0.784 51 G HN 0.480 nan 8.290 nan 0.000 0.497 52 F N -0.612 119.381 119.950 0.071 0.000 2.619 52 F HA 0.751 5.278 4.527 0.000 0.000 0.308 52 F C -0.451 175.380 175.800 0.052 0.000 1.097 52 F CA -1.772 56.243 58.000 0.024 0.000 0.953 52 F CB 1.259 40.212 39.000 -0.078 0.000 1.287 52 F HN 0.679 nan 8.300 nan 0.000 0.446 53 V N 0.170 120.314 119.914 0.383 0.000 2.644 53 V HA 0.893 5.014 4.120 0.001 0.000 0.295 53 V C -0.277 176.045 176.094 0.378 0.000 1.053 53 V CA 0.221 62.710 62.300 0.315 0.000 0.987 53 V CB 0.899 32.922 31.823 0.333 0.000 1.006 53 V HN 1.245 nan 8.190 nan 0.000 0.472 54 T N 2.032 116.757 114.554 0.284 0.000 2.618 54 T HA 0.755 5.105 4.350 0.001 0.000 0.293 54 T C -0.390 174.465 174.700 0.258 0.000 1.093 54 T CA -0.006 62.278 62.100 0.307 0.000 1.061 54 T CB 1.575 70.693 68.868 0.417 0.000 1.498 54 T HN 1.561 nan 8.240 nan 0.000 0.494 55 A N 0.109 123.051 122.820 0.202 0.000 2.354 55 A HA 0.597 4.917 4.320 0.001 0.000 0.269 55 A C 1.492 179.129 177.584 0.087 0.000 1.109 55 A CA 0.271 52.360 52.037 0.086 0.000 0.800 55 A CB 0.172 19.078 19.000 -0.157 0.000 1.045 55 A HN 1.028 nan 8.150 nan 0.000 0.489 56 G N 0.761 109.666 108.800 0.176 0.000 2.422 56 G HA2 -0.246 3.714 3.960 0.001 0.000 0.218 56 G HA3 -0.246 3.714 3.960 0.001 0.000 0.218 56 G C 1.203 176.129 174.900 0.043 0.000 1.146 56 G CA 1.243 46.485 45.100 0.237 0.000 0.769 56 G HN 1.046 nan 8.290 nan 0.000 0.547 57 H N -0.817 118.073 119.070 -0.301 0.000 2.563 57 H HA 0.066 4.622 4.556 0.001 0.000 0.272 57 H C 1.893 177.011 175.328 -0.351 0.000 1.005 57 H CA 0.890 56.477 56.048 -0.767 0.000 1.171 57 H CB -0.743 28.082 29.762 -1.562 0.000 1.351 57 H HN 0.300 nan 8.280 nan 0.000 0.602 58 c N 0.875 119.243 118.600 -0.388 0.000 2.467 58 c HA 0.326 4.897 4.570 0.001 0.000 0.279 58 c C 1.726 175.645 174.090 -0.285 0.000 1.347 58 c CA 0.666 56.863 56.329 -0.221 0.000 1.748 58 c CB -0.481 42.069 42.510 0.066 0.000 1.977 58 c HN 0.813 nan 8.230 nan 0.000 0.501 63 V N 2.166 122.048 119.914 -0.053 0.000 2.814 63 V HA 0.163 4.283 4.120 0.001 0.000 0.307 63 V C 0.691 176.772 176.094 -0.022 0.000 1.089 63 V CA 0.749 63.045 62.300 -0.007 0.000 1.212 63 V CB -0.693 31.129 31.823 -0.001 0.000 0.912 63 V HN 1.122 nan 8.190 nan 0.000 0.497 64 N N 1.848 120.546 118.700 -0.004 0.000 2.413 64 N HA -0.126 4.614 4.740 0.001 0.000 0.282 64 N C -0.695 174.821 175.510 0.009 0.000 1.368 64 N CA 0.412 53.457 53.050 -0.009 0.000 0.627 64 N CB -0.525 37.950 38.487 -0.021 0.000 0.899 64 N HN 0.778 nan 8.380 nan 0.000 0.517 65 T N 0.733 115.351 114.554 0.107 0.000 2.928 65 T HA 0.682 5.033 4.350 0.001 0.000 0.296 65 T C -0.269 174.550 174.700 0.198 0.000 1.000 65 T CA -0.454 61.718 62.100 0.119 0.000 0.989 65 T CB 1.761 70.666 68.868 0.063 0.000 1.005 65 T HN 0.537 nan 8.240 nan 0.000 0.442 66 A N 3.904 126.854 122.820 0.217 0.000 2.292 66 A HA 0.854 5.175 4.320 0.001 0.000 0.319 66 A C 0.146 177.857 177.584 0.211 0.000 1.206 66 A CA -0.616 51.607 52.037 0.310 0.000 0.835 66 A CB 0.700 19.797 19.000 0.162 0.000 1.164 66 A HN 0.816 nan 8.150 nan 0.000 0.505 81 G N 4.124 112.953 108.800 0.048 0.000 2.371 81 G HA2 0.065 4.025 3.960 0.001 0.000 0.299 81 G HA3 0.065 4.025 3.960 0.001 0.000 0.299 81 G C 1.116 176.033 174.900 0.029 0.000 1.014 81 G CA 0.893 46.011 45.100 0.031 0.000 1.097 81 G HN 1.994 nan 8.290 nan 0.000 0.512 82 G N -1.754 107.067 108.800 0.035 0.000 2.220 82 G HA2 0.115 4.076 3.960 0.001 0.000 0.269 82 G HA3 0.115 4.076 3.960 0.001 0.000 0.269 82 G C 0.812 175.732 174.900 0.034 0.000 0.977 82 G CA 1.445 46.564 45.100 0.031 0.000 0.634 82 G HN 2.401 nan 8.290 nan 0.000 0.539 83 A N 0.027 122.869 122.820 0.037 0.000 2.301 83 A HA 0.758 5.079 4.320 0.001 0.000 0.312 83 A C 0.450 178.062 177.584 0.046 0.000 1.182 83 A CA -0.044 52.014 52.037 0.035 0.000 0.826 83 A CB 1.556 20.573 19.000 0.029 0.000 1.134 83 A HN 1.097 nan 8.150 nan 0.000 0.501 84 V N 3.268 123.205 119.914 0.039 0.000 2.529 84 V HA 0.110 4.231 4.120 0.001 0.000 0.292 84 V C 1.355 177.472 176.094 0.037 0.000 1.028 84 V CA 0.930 63.255 62.300 0.042 0.000 1.074 84 V CB 0.827 32.668 31.823 0.029 0.000 0.958 84 V HN 0.962 nan 8.190 nan 0.000 0.481 85 V N 1.901 121.841 119.914 0.044 0.000 3.570 85 V HA 0.791 4.912 4.120 0.001 0.000 0.257 85 V C 0.744 176.835 176.094 -0.006 0.000 1.272 85 V CA 0.897 63.217 62.300 0.033 0.000 1.079 85 V CB -0.007 31.854 31.823 0.064 0.000 0.829 85 V HN 1.068 nan 8.190 nan 0.000 0.454 86 G N 0.309 109.093 108.800 -0.027 0.000 2.335 86 G HA2 0.520 4.481 3.960 0.001 0.000 0.291 86 G HA3 0.520 4.481 3.960 0.001 0.000 0.291 86 G C -0.727 174.118 174.900 -0.092 0.000 1.261 86 G CA 0.356 45.399 45.100 -0.095 0.000 0.871 86 G HN 0.943 nan 8.290 nan 0.000 0.491 87 T N -2.370 112.081 114.554 -0.172 0.000 2.843 87 T HA 0.661 5.012 4.350 0.001 0.000 0.302 87 T C -1.115 173.439 174.700 -0.244 0.000 1.232 87 T CA -0.710 61.331 62.100 -0.097 0.000 1.009 87 T CB 1.755 70.586 68.868 -0.062 0.000 1.254 87 T HN 0.590 nan 8.240 nan 0.000 0.504 88 F N 1.482 121.264 119.950 -0.279 0.000 2.504 88 F HA 0.512 5.039 4.527 -0.000 0.000 0.369 88 F C 1.578 177.100 175.800 -0.463 0.000 1.082 88 F CA -0.012 57.766 58.000 -0.369 0.000 1.216 88 F CB 0.742 39.612 39.000 -0.217 0.000 1.108 88 F HN 0.931 nan 8.300 nan 0.000 0.554 89 A N 3.331 125.735 122.820 -0.693 0.000 1.943 89 A HA 0.624 4.945 4.320 0.001 0.000 0.213 89 A C 0.773 178.078 177.584 -0.465 0.000 1.181 89 A CA 1.017 52.582 52.037 -0.785 0.000 0.653 89 A CB -0.139 17.824 19.000 -1.728 0.000 0.833 89 A HN 0.819 nan 8.150 nan 0.000 0.451 90 A N -1.285 121.255 122.820 -0.466 0.000 2.608 90 A HA 0.711 5.031 4.320 0.001 0.000 0.292 90 A C -0.793 176.778 177.584 -0.022 0.000 1.066 90 A CA -0.418 51.531 52.037 -0.148 0.000 0.676 90 A CB 0.956 19.844 19.000 -0.185 0.000 1.277 90 A HN 0.846 nan 8.150 nan 0.000 0.413 100 G N 0.102 108.807 108.800 -0.159 0.000 4.365 100 G HA2 -0.202 3.758 3.960 0.001 0.000 0.214 100 G HA3 -0.202 3.758 3.960 0.001 0.000 0.214 100 G C 0.196 175.092 174.900 -0.007 0.000 1.450 100 G CA 0.546 45.606 45.100 -0.066 0.000 0.937 100 G HN 0.864 nan 8.290 nan 0.000 0.625 101 N N 0.878 119.610 118.700 0.054 0.000 2.989 101 N HA 0.599 5.340 4.740 0.001 0.000 0.338 101 N C -1.489 174.190 175.510 0.282 0.000 1.369 101 N CA -0.124 53.006 53.050 0.133 0.000 0.794 101 N CB 1.322 39.887 38.487 0.130 0.000 1.359 101 N HN 0.325 nan 8.380 nan 0.000 0.609 102 D N 0.213 120.819 120.400 0.343 0.000 2.527 102 D HA 0.201 4.842 4.640 0.001 0.000 0.242 102 D C -1.214 175.303 176.300 0.362 0.000 1.285 102 D CA -0.322 53.970 54.000 0.487 0.000 0.886 102 D CB 0.384 41.535 40.800 0.584 0.000 1.402 102 D HN 0.532 nan 8.370 nan 0.000 0.528 103 R N 0.629 121.340 120.500 0.352 0.000 2.707 103 R HA 0.968 5.309 4.340 0.001 0.000 0.272 103 R C -1.478 175.038 176.300 0.361 0.000 1.011 103 R CA -1.224 55.085 56.100 0.348 0.000 0.893 103 R CB 1.673 32.199 30.300 0.376 0.000 1.233 103 R HN 0.100 nan 8.270 nan 0.000 0.464 104 A N 1.602 124.613 122.820 0.319 0.000 2.601 104 A HA 0.704 5.024 4.320 0.001 0.000 0.291 104 A C -2.181 175.458 177.584 0.091 0.000 1.075 104 A CA -0.782 51.381 52.037 0.210 0.000 0.671 104 A CB 1.803 21.003 19.000 0.334 0.000 1.277 104 A HN 0.833 nan 8.150 nan 0.000 0.417 105 W N 0.935 122.024 121.300 -0.352 0.000 3.138 105 W HA 0.668 5.330 4.660 0.002 0.000 0.331 105 W C -2.485 173.643 176.519 -0.651 0.000 1.166 105 W CA -0.979 56.084 57.345 -0.469 0.000 1.212 105 W CB 0.801 30.035 29.460 -0.377 0.000 1.399 105 W HN 0.553 nan 8.180 nan 0.000 0.514 106 V N 4.083 123.399 119.914 -0.996 0.000 2.417 106 V HA 0.326 4.447 4.120 0.001 0.000 0.291 106 V C 0.459 176.030 176.094 -0.871 0.000 1.024 106 V CA -0.488 61.082 62.300 -1.217 0.000 0.861 106 V CB 1.436 32.257 31.823 -1.670 0.000 0.985 106 V HN 0.559 nan 8.190 nan 0.000 0.436 107 S N 6.131 121.336 115.700 -0.826 0.000 2.554 107 S HA 0.790 5.261 4.470 0.001 0.000 0.278 107 S C -0.631 173.813 174.600 -0.259 0.000 1.242 107 S CA -0.705 57.230 58.200 -0.441 0.000 1.051 107 S CB 1.152 64.098 63.200 -0.423 0.000 0.986 107 S HN 0.472 nan 8.310 nan 0.000 0.502 108 L N 2.295 123.456 121.223 -0.102 0.000 2.352 108 L HA 0.516 4.856 4.340 0.001 0.000 0.269 108 L C 1.126 177.982 176.870 -0.023 0.000 1.034 108 L CA -1.003 53.802 54.840 -0.058 0.000 0.806 108 L CB 1.600 43.660 42.059 0.002 0.000 1.244 108 L HN 0.938 nan 8.230 nan 0.000 0.447 109 T N -2.693 111.851 114.554 -0.016 0.000 2.748 109 T HA -0.021 4.330 4.350 0.001 0.000 0.304 109 T C 1.163 175.867 174.700 0.008 0.000 1.041 109 T CA -0.000 62.097 62.100 -0.004 0.000 1.033 109 T CB 1.067 69.934 68.868 -0.002 0.000 0.995 109 T HN 0.679 nan 8.240 nan 0.000 0.536 110 S N 0.193 115.898 115.700 0.009 0.000 2.461 110 S HA 0.042 4.513 4.470 0.001 0.000 0.228 110 S C 2.262 176.869 174.600 0.011 0.000 1.005 110 S CA 0.595 58.802 58.200 0.012 0.000 0.942 110 S CB -1.046 62.160 63.200 0.009 0.000 0.776 110 S HN 0.933 nan 8.310 nan 0.000 0.514 111 A N 1.085 123.911 122.820 0.010 0.000 2.067 111 A HA 0.076 4.397 4.320 0.001 0.000 0.219 111 A C 1.227 178.818 177.584 0.012 0.000 1.158 111 A CA 0.540 52.583 52.037 0.009 0.000 0.661 111 A CB -0.342 18.663 19.000 0.009 0.000 0.801 111 A HN 0.614 nan 8.150 nan 0.000 0.452 112 Q N 0.253 120.063 119.800 0.017 0.000 2.394 112 Q HA 0.283 4.623 4.340 0.001 0.000 0.248 112 Q C -0.714 175.297 176.000 0.018 0.000 0.992 112 Q CA 0.492 56.308 55.803 0.022 0.000 0.888 112 Q CB 0.082 28.842 28.738 0.036 0.000 1.257 112 Q HN 0.200 nan 8.270 nan 0.000 0.462 113 T N 2.179 116.741 114.554 0.013 0.000 2.788 113 T HA 0.463 4.814 4.350 0.001 0.000 0.296 113 T C 0.210 174.914 174.700 0.006 0.000 1.009 113 T CA -0.546 61.556 62.100 0.003 0.000 0.949 113 T CB 0.362 69.223 68.868 -0.012 0.000 0.946 113 T HN 0.248 nan 8.240 nan 0.000 0.453 114 L N 4.434 125.665 121.223 0.013 0.000 2.326 114 L HA 0.571 4.911 4.340 0.001 0.000 0.278 114 L C -0.370 176.501 176.870 0.002 0.000 1.092 114 L CA -0.630 54.224 54.840 0.023 0.000 0.810 114 L CB 0.772 42.853 42.059 0.037 0.000 1.153 114 L HN 0.415 nan 8.230 nan 0.000 0.439 115 L N 4.436 125.656 121.223 -0.005 0.000 2.354 115 L HA 0.459 4.800 4.340 0.001 0.000 0.264 115 L C -2.073 174.799 176.870 0.003 0.000 1.008 115 L CA -1.562 53.259 54.840 -0.031 0.000 0.819 115 L CB 2.393 44.398 42.059 -0.091 0.000 1.339 115 L HN 0.372 nan 8.230 nan 0.000 0.420 116 P HA 0.151 nan 4.420 nan 0.000 0.237 116 P C -0.822 176.511 177.300 0.055 0.000 1.723 116 P CA 0.156 63.280 63.100 0.040 0.000 0.882 116 P CB -0.152 31.559 31.700 0.018 0.000 1.810 117 R N -0.841 119.695 120.500 0.059 0.000 2.836 117 R HA 0.710 5.050 4.340 0.001 0.000 0.269 117 R C -1.163 175.221 176.300 0.140 0.000 1.010 117 R CA -1.159 54.995 56.100 0.091 0.000 0.930 117 R CB 2.225 32.520 30.300 -0.007 0.000 1.218 117 R HN -0.170 nan 8.270 nan 0.000 0.473 118 V N 1.161 121.187 119.914 0.187 0.000 2.638 118 V HA 0.430 4.550 4.120 0.001 0.000 0.306 118 V C -0.161 176.019 176.094 0.143 0.000 1.052 118 V CA -0.960 61.422 62.300 0.136 0.000 0.885 118 V CB 1.781 33.690 31.823 0.144 0.000 0.999 118 V HN 0.964 nan 8.190 nan 0.000 0.424 119 A N 3.937 126.809 122.820 0.085 0.000 2.520 119 A HA 0.508 4.829 4.320 0.001 0.000 0.245 119 A C 0.900 178.393 177.584 -0.153 0.000 1.072 119 A CA 1.199 53.202 52.037 -0.057 0.000 0.761 119 A CB 0.051 19.029 19.000 -0.036 0.000 1.004 119 A HN 1.684 nan 8.150 nan 0.000 0.499 120 S N 0.859 116.191 115.700 -0.612 0.000 2.509 120 S HA -0.139 4.331 4.470 0.001 0.000 0.588 120 S C -0.230 173.783 174.600 -0.979 0.000 3.389 120 S CA 1.493 59.309 58.200 -0.640 0.000 3.588 120 S CB -0.642 62.363 63.200 -0.325 0.000 0.347 120 S HN 1.112 nan 8.310 nan 0.000 1.726 121 F N -0.683 119.197 119.950 -0.116 0.000 2.588 121 F HA 0.632 5.159 4.527 0.000 0.000 0.310 121 F C -0.025 175.722 175.800 -0.088 0.000 1.082 121 F CA -0.841 57.101 58.000 -0.097 0.000 0.929 121 F CB 2.038 41.006 39.000 -0.053 0.000 1.254 121 F HN 0.412 nan 8.300 nan 0.000 0.455 122 V N 1.183 121.174 119.914 0.128 0.000 2.459 122 V HA 0.443 4.563 4.120 0.001 0.000 0.295 122 V C -0.179 175.997 176.094 0.137 0.000 1.029 122 V CA -0.767 61.593 62.300 0.100 0.000 0.874 122 V CB 1.672 33.563 31.823 0.113 0.000 0.985 122 V HN 0.798 nan 8.190 nan 0.000 0.438 123 T N 4.288 118.906 114.554 0.105 0.000 2.832 123 T HA 0.334 4.685 4.350 0.001 0.000 0.296 123 T C 0.037 174.791 174.700 0.089 0.000 0.968 123 T CA -0.177 61.972 62.100 0.082 0.000 1.107 123 T CB 1.086 69.984 68.868 0.049 0.000 0.916 123 T HN 0.412 nan 8.240 nan 0.000 0.517 124 V N 4.982 124.954 119.914 0.095 0.000 2.408 124 V HA 0.295 4.416 4.120 0.001 0.000 0.267 124 V C 1.146 177.261 176.094 0.036 0.000 1.047 124 V CA -0.323 62.030 62.300 0.087 0.000 0.937 124 V CB 0.962 32.853 31.823 0.114 0.000 0.999 124 V HN 0.673 nan 8.190 nan 0.000 0.472 125 R N 2.708 123.222 120.500 0.023 0.000 2.335 125 R HA 0.470 4.811 4.340 0.001 0.000 0.210 125 R C 0.567 176.860 176.300 -0.012 0.000 0.892 125 R CA 0.744 56.848 56.100 0.007 0.000 1.048 125 R CB 0.685 30.996 30.300 0.018 0.000 1.067 125 R HN 0.979 nan 8.270 nan 0.000 0.524 126 G N -2.182 106.598 108.800 -0.033 0.000 2.344 126 G HA2 0.137 4.097 3.960 0.001 0.000 0.282 126 G HA3 0.137 4.097 3.960 0.001 0.000 0.282 126 G C -1.122 173.724 174.900 -0.089 0.000 1.281 126 G CA -0.024 45.045 45.100 -0.052 0.000 0.877 126 G HN 0.078 nan 8.290 nan 0.000 0.494 127 S N -0.733 114.922 115.700 -0.075 0.000 2.902 127 S HA 0.409 4.880 4.470 0.001 0.000 0.250 127 S C 0.158 174.737 174.600 -0.035 0.000 1.046 127 S CA 0.302 58.452 58.200 -0.083 0.000 1.069 127 S CB 0.425 63.557 63.200 -0.113 0.000 0.967 127 S HN 0.790 nan 8.310 nan 0.000 0.530 128 T N 2.983 117.528 114.554 -0.015 0.000 2.902 128 T HA 0.140 4.491 4.350 0.001 0.000 0.301 128 T C 0.043 174.755 174.700 0.021 0.000 1.012 128 T CA 0.233 62.335 62.100 0.003 0.000 1.151 128 T CB 0.632 69.505 68.868 0.009 0.000 0.946 128 T HN 0.574 nan 8.240 nan 0.000 0.542 129 E N 1.492 121.710 120.200 0.030 0.000 2.289 129 E HA 0.467 4.817 4.350 0.001 0.000 0.278 129 E C -0.196 176.442 176.600 0.062 0.000 1.032 129 E CA -0.714 55.721 56.400 0.057 0.000 0.854 129 E CB 0.550 30.280 29.700 0.050 0.000 1.046 129 E HN 0.736 nan 8.360 nan 0.000 0.409 130 A N 3.197 126.070 122.820 0.089 0.000 2.279 130 A HA 0.690 5.011 4.320 0.001 0.000 0.303 130 A C -0.161 177.471 177.584 0.081 0.000 1.108 130 A CA -0.068 52.019 52.037 0.082 0.000 0.830 130 A CB 1.144 20.208 19.000 0.107 0.000 1.106 130 A HN 0.773 nan 8.150 nan 0.000 0.493 131 A N 0.336 123.193 122.820 0.062 0.000 2.240 131 A HA 0.583 4.904 4.320 0.001 0.000 0.292 131 A C 0.213 177.831 177.584 0.057 0.000 1.121 131 A CA -0.389 51.677 52.037 0.049 0.000 0.851 131 A CB -0.104 18.917 19.000 0.036 0.000 1.167 131 A HN 1.061 nan 8.150 nan 0.000 0.503 132 V N 0.261 120.199 119.914 0.040 0.000 2.740 132 V HA 0.440 4.560 4.120 0.001 0.000 0.303 132 V C 1.572 177.694 176.094 0.046 0.000 1.054 132 V CA 1.755 64.079 62.300 0.041 0.000 1.106 132 V CB 0.281 32.117 31.823 0.020 0.000 0.957 132 V HN 1.896 nan 8.190 nan 0.000 0.486 133 G N 3.497 112.331 108.800 0.057 0.000 2.258 133 G HA2 -0.146 3.815 3.960 0.001 0.000 0.233 133 G HA3 -0.146 3.815 3.960 0.001 0.000 0.233 133 G C 0.542 175.481 174.900 0.065 0.000 1.006 133 G CA 0.223 45.356 45.100 0.054 0.000 0.620 133 G HN 1.508 nan 8.290 nan 0.000 0.511 134 A N 0.625 123.490 122.820 0.074 0.000 2.448 134 A HA 0.759 5.079 4.320 0.001 0.000 0.239 134 A C 0.998 178.638 177.584 0.093 0.000 1.080 134 A CA 1.259 53.343 52.037 0.078 0.000 0.779 134 A CB 0.276 19.328 19.000 0.087 0.000 1.026 134 A HN 2.142 nan 8.150 nan 0.000 0.499 135 A N 0.216 123.084 122.820 0.080 0.000 2.322 135 A HA 0.635 4.956 4.320 0.001 0.000 0.269 135 A C -0.043 177.595 177.584 0.090 0.000 1.094 135 A CA -0.015 52.068 52.037 0.077 0.000 0.807 135 A CB 0.701 19.735 19.000 0.055 0.000 1.047 135 A HN 2.156 nan 8.150 nan 0.000 0.487 136 V N 0.507 120.470 119.914 0.082 0.000 3.204 136 V HA 0.558 4.679 4.120 0.001 0.000 0.298 136 V C -1.023 175.025 176.094 -0.077 0.000 1.328 136 V CA -0.512 61.830 62.300 0.068 0.000 1.035 136 V CB 1.744 33.690 31.823 0.205 0.000 1.095 136 V HN 1.256 nan 8.190 nan 0.000 0.442 137 c N 3.099 121.571 118.600 -0.213 0.000 2.913 137 c HA 0.995 5.565 4.570 0.001 0.000 0.322 137 c C -0.483 173.144 174.090 -0.773 0.000 1.292 137 c CA -0.826 55.164 56.329 -0.564 0.000 1.649 137 c CB 1.965 44.007 42.510 -0.781 0.000 2.139 137 c HN 1.103 nan 8.230 nan 0.000 0.475 138 R N 0.186 120.064 120.500 -1.037 0.000 2.668 138 R HA 0.785 5.126 4.340 0.001 0.000 0.272 138 R C -1.267 174.636 176.300 -0.663 0.000 1.019 138 R CA -0.230 55.268 56.100 -1.003 0.000 0.894 138 R CB 1.531 30.804 30.300 -1.712 0.000 1.228 138 R HN 0.583 nan 8.270 nan 0.000 0.460 139 S N 0.444 115.921 115.700 -0.373 0.000 2.502 139 S HA 0.873 5.344 4.470 0.001 0.000 0.304 139 S C -0.782 173.740 174.600 -0.131 0.000 1.097 139 S CA -0.181 57.934 58.200 -0.142 0.000 1.045 139 S CB 1.560 64.783 63.200 0.039 0.000 1.019 139 S HN 0.942 nan 8.310 nan 0.000 0.481 140 G N 2.559 111.306 108.800 -0.089 0.000 2.660 140 G HA2 0.443 4.403 3.960 0.001 0.000 0.290 140 G HA3 0.443 4.403 3.960 0.001 0.000 0.290 140 G C -0.038 174.833 174.900 -0.048 0.000 1.432 140 G CA -0.857 44.204 45.100 -0.066 0.000 0.807 140 G HN 0.687 nan 8.290 nan 0.000 0.485 141 R N -0.975 119.500 120.500 -0.042 0.000 2.237 141 R HA 0.115 4.456 4.340 0.001 0.000 0.219 141 R C 1.442 177.721 176.300 -0.036 0.000 1.080 141 R CA 2.207 58.283 56.100 -0.039 0.000 0.995 141 R CB -0.809 29.465 30.300 -0.043 0.000 0.875 141 R HN 0.360 nan 8.270 nan 0.000 0.462 142 T N -0.473 114.060 114.554 -0.034 0.000 3.044 142 T HA 0.066 4.417 4.350 0.001 0.000 0.237 142 T C 0.771 175.454 174.700 -0.028 0.000 1.001 142 T CA 1.072 63.155 62.100 -0.029 0.000 1.160 142 T CB -0.008 68.847 68.868 -0.023 0.000 0.889 142 T HN 0.577 nan 8.240 nan 0.000 0.442 157 Y N 2.716 122.940 120.300 -0.127 0.000 2.504 157 Y HA 0.640 5.191 4.550 0.001 0.000 0.339 157 Y C -0.256 175.557 175.900 -0.144 0.000 0.974 157 Y CA -0.491 57.520 58.100 -0.148 0.000 1.232 157 Y CB 0.770 39.152 38.460 -0.131 0.000 1.108 157 Y HN 0.212 nan 8.280 nan 0.000 0.509 158 Q N 4.890 124.449 119.800 -0.402 0.000 2.342 158 Q HA 0.495 4.835 4.340 0.001 0.000 0.267 158 Q C -0.976 174.756 176.000 -0.446 0.000 1.038 158 Q CA -0.522 55.094 55.803 -0.312 0.000 0.832 158 Q CB 2.261 30.852 28.738 -0.244 0.000 1.323 158 Q HN 0.683 nan 8.270 nan 0.000 0.448 159 c N 0.262 118.701 118.600 -0.268 0.000 2.719 159 c HA 1.026 5.597 4.570 0.001 0.000 0.327 159 c C 0.781 174.806 174.090 -0.109 0.000 1.238 159 c CA -0.161 56.035 56.329 -0.223 0.000 1.727 159 c CB 1.749 44.194 42.510 -0.108 0.000 2.256 159 c HN 1.029 nan 8.230 nan 0.000 0.489 160 G N 0.506 109.279 108.800 -0.045 0.000 2.450 160 G HA2 0.700 4.660 3.960 0.001 0.000 0.273 160 G HA3 0.700 4.660 3.960 0.001 0.000 0.273 160 G C -0.934 174.019 174.900 0.088 0.000 1.221 160 G CA 0.443 45.564 45.100 0.035 0.000 0.900 160 G HN 0.987 nan 8.290 nan 0.000 0.483 161 T N -1.994 112.638 114.554 0.130 0.000 2.901 161 T HA 0.718 5.069 4.350 0.001 0.000 0.293 161 T C -0.526 174.288 174.700 0.191 0.000 1.084 161 T CA -0.688 61.497 62.100 0.141 0.000 1.008 161 T CB 1.670 70.594 68.868 0.094 0.000 1.170 161 T HN 0.592 nan 8.240 nan 0.000 0.509 162 I N 2.744 123.421 120.570 0.179 0.000 2.352 162 I HA 0.221 4.392 4.170 0.001 0.000 0.290 162 I C 1.623 177.797 176.117 0.096 0.000 1.036 162 I CA -0.473 60.930 61.300 0.171 0.000 1.336 162 I CB 1.598 39.705 38.000 0.179 0.000 1.407 162 I HN 1.030 nan 8.210 nan 0.000 0.497 163 T N 2.037 116.633 114.554 0.070 0.000 3.034 163 T HA 0.488 4.839 4.350 0.001 0.000 0.248 163 T C 0.483 175.188 174.700 0.008 0.000 1.040 163 T CA 0.055 62.180 62.100 0.040 0.000 1.107 163 T CB 0.529 69.425 68.868 0.046 0.000 0.932 163 T HN 0.649 nan 8.240 nan 0.000 0.474 164 A N 0.019 122.828 122.820 -0.019 0.000 2.601 164 A HA 0.745 5.066 4.320 0.001 0.000 0.291 164 A C -1.600 175.923 177.584 -0.102 0.000 1.075 164 A CA -1.035 50.972 52.037 -0.049 0.000 0.671 164 A CB 1.419 20.393 19.000 -0.044 0.000 1.277 164 A HN 0.183 nan 8.150 nan 0.000 0.417 165 K N 0.465 120.805 120.400 -0.101 0.000 2.395 165 K HA 0.517 4.837 4.320 0.001 0.000 0.247 165 K C -0.210 176.320 176.600 -0.118 0.000 0.973 165 K CA -0.867 55.341 56.287 -0.133 0.000 0.828 165 K CB 1.281 33.728 32.500 -0.088 0.000 1.272 165 K HN 0.787 nan 8.250 nan 0.000 0.439 166 N N 0.902 119.522 118.700 -0.132 0.000 2.725 166 N HA -0.159 4.582 4.740 0.001 0.000 0.251 166 N C -1.212 174.236 175.510 -0.105 0.000 1.031 166 N CA 0.346 53.332 53.050 -0.107 0.000 0.720 166 N CB -0.584 37.858 38.487 -0.075 0.000 0.930 166 N HN 0.202 nan 8.380 nan 0.000 0.543 167 V N 0.687 120.525 119.914 -0.127 0.000 2.743 167 V HA 0.332 4.453 4.120 0.001 0.000 0.301 167 V C 0.947 176.968 176.094 -0.122 0.000 1.057 167 V CA -0.267 61.966 62.300 -0.113 0.000 1.006 167 V CB 1.951 33.701 31.823 -0.123 0.000 1.024 167 V HN 0.187 nan 8.190 nan 0.000 0.473 168 T N 3.742 118.227 114.554 -0.116 0.000 2.767 168 T HA 0.611 4.962 4.350 0.001 0.000 0.288 168 T C 0.002 174.588 174.700 -0.191 0.000 0.963 168 T CA -0.163 61.852 62.100 -0.141 0.000 1.019 168 T CB 1.186 69.986 68.868 -0.113 0.000 0.923 168 T HN 0.912 nan 8.240 nan 0.000 0.468 169 A N 3.833 126.465 122.820 -0.314 0.000 2.292 169 A HA 0.533 4.854 4.320 0.001 0.000 0.319 169 A C 0.320 177.625 177.584 -0.466 0.000 1.206 169 A CA -0.844 50.922 52.037 -0.451 0.000 0.835 169 A CB 0.361 18.794 19.000 -0.945 0.000 1.164 169 A HN 0.731 nan 8.150 nan 0.000 0.505 170 N N 2.667 121.215 118.700 -0.253 0.000 3.034 170 N HA 0.163 4.903 4.740 0.001 0.000 0.265 170 N C -0.871 174.624 175.510 -0.025 0.000 1.166 170 N CA 0.371 53.340 53.050 -0.136 0.000 1.081 170 N CB -0.066 38.384 38.487 -0.063 0.000 1.378 170 N HN 0.679 nan 8.380 nan 0.000 0.520 171 Y N 0.336 120.643 120.300 0.012 0.000 2.426 171 Y HA 0.170 4.721 4.550 0.002 0.000 0.344 171 Y C 1.544 177.454 175.900 0.017 0.000 1.256 171 Y CA -1.048 57.074 58.100 0.036 0.000 1.451 171 Y CB 0.633 39.156 38.460 0.104 0.000 1.342 171 Y HN 0.304 nan 8.280 nan 0.000 0.600 175 G N 1.009 109.802 108.800 -0.011 0.000 2.317 175 G HA2 0.413 4.373 3.960 0.001 0.000 0.445 175 G HA3 0.413 4.373 3.960 0.001 0.000 0.445 175 G C -0.644 174.205 174.900 -0.084 0.000 1.486 175 G CA -0.245 44.816 45.100 -0.066 0.000 0.991 175 G HN 0.567 nan 8.290 nan 0.000 0.660 176 A N -0.750 122.005 122.820 -0.107 0.000 2.466 176 A HA 0.627 4.948 4.320 0.001 0.000 0.238 176 A C 0.422 177.904 177.584 -0.170 0.000 1.074 176 A CA 0.523 52.468 52.037 -0.154 0.000 0.774 176 A CB 0.606 19.534 19.000 -0.120 0.000 1.015 176 A HN 1.893 nan 8.150 nan 0.000 0.498 177 V N 3.245 123.031 119.914 -0.213 0.000 2.525 177 V HA 0.442 4.563 4.120 0.001 0.000 0.299 177 V C 0.101 176.107 176.094 -0.146 0.000 1.034 177 V CA -0.584 61.633 62.300 -0.137 0.000 0.863 177 V CB 1.390 33.192 31.823 -0.035 0.000 0.999 177 V HN 1.014 nan 8.190 nan 0.000 0.423 178 R N 2.184 122.631 120.500 -0.089 0.000 2.856 178 R HA 0.707 5.048 4.340 0.001 0.000 0.258 178 R C 1.033 177.289 176.300 -0.074 0.000 1.066 178 R CA -0.277 55.770 56.100 -0.089 0.000 1.045 178 R CB 1.572 31.829 30.300 -0.071 0.000 1.178 178 R HN 1.052 nan 8.270 nan 0.000 0.499 179 G N 0.714 109.463 108.800 -0.085 0.000 2.153 179 G HA2 -0.260 3.701 3.960 0.001 0.000 0.252 179 G HA3 -0.260 3.701 3.960 0.001 0.000 0.252 179 G C 0.022 174.846 174.900 -0.126 0.000 0.994 179 G CA 0.049 45.097 45.100 -0.088 0.000 0.698 179 G HN 0.303 nan 8.290 nan 0.000 0.521 180 L N 0.729 121.862 121.223 -0.151 0.000 2.417 180 L HA 0.476 4.817 4.340 0.001 0.000 0.268 180 L C 0.841 177.503 176.870 -0.346 0.000 1.158 180 L CA -0.230 54.472 54.840 -0.231 0.000 0.819 180 L CB 0.959 42.912 42.059 -0.176 0.000 1.112 180 L HN 0.119 nan 8.230 nan 0.000 0.458 181 T N 1.811 115.979 114.554 -0.643 0.000 2.829 181 T HA 0.255 4.606 4.350 0.001 0.000 0.282 181 T C -0.362 173.893 174.700 -0.741 0.000 0.990 181 T CA -0.485 61.147 62.100 -0.780 0.000 1.028 181 T CB 1.544 69.728 68.868 -1.141 0.000 0.951 181 T HN 0.511 nan 8.240 nan 0.000 0.460 182 Q N 1.612 121.188 119.800 -0.375 0.000 2.293 182 Q HA 0.632 4.972 4.340 0.001 0.000 0.261 182 Q C -0.500 175.475 176.000 -0.042 0.000 0.960 182 Q CA -0.771 54.922 55.803 -0.185 0.000 0.882 182 Q CB 1.188 29.871 28.738 -0.091 0.000 1.275 182 Q HN 0.860 nan 8.270 nan 0.000 0.445 183 G N 2.449 111.298 108.800 0.082 0.000 2.537 183 G HA2 0.456 4.416 3.960 0.001 0.000 0.308 183 G HA3 0.456 4.416 3.960 0.001 0.000 0.308 183 G C -1.111 173.974 174.900 0.309 0.000 1.237 183 G CA -0.808 44.478 45.100 0.311 0.000 0.968 183 G HN 0.815 nan 8.290 nan 0.000 0.481 191 c N 0.984 119.576 118.600 -0.014 0.000 2.553 191 c HA 0.767 5.338 4.570 0.001 0.000 0.345 191 c C 0.752 174.836 174.090 -0.010 0.000 1.369 191 c CA -0.904 55.434 56.329 0.015 0.000 2.447 191 c CB -0.201 42.311 42.510 0.004 0.000 2.358 191 c HN 0.910 nan 8.230 nan 0.000 0.676 192 R N 1.074 121.578 120.500 0.006 0.000 2.522 192 R HA 0.419 4.760 4.340 0.001 0.000 0.284 192 R C 1.326 177.621 176.300 -0.008 0.000 1.032 192 R CA 1.080 57.179 56.100 -0.003 0.000 1.049 192 R CB -0.014 30.277 30.300 -0.014 0.000 0.956 192 R HN 1.414 nan 8.270 nan 0.000 0.422 193 G N 2.394 111.188 108.800 -0.010 0.000 2.259 193 G HA2 -0.229 3.732 3.960 0.001 0.000 0.217 193 G HA3 -0.229 3.732 3.960 0.001 0.000 0.217 193 G C 0.516 175.401 174.900 -0.024 0.000 1.001 193 G CA 0.093 45.172 45.100 -0.035 0.000 0.627 193 G HN 0.602 nan 8.290 nan 0.000 0.501 194 D N 1.284 121.689 120.400 0.009 0.000 2.317 194 D HA 0.172 4.813 4.640 0.001 0.000 0.211 194 D C 1.518 177.858 176.300 0.068 0.000 0.966 194 D CA 0.917 54.932 54.000 0.025 0.000 0.876 194 D CB -0.020 40.798 40.800 0.029 0.000 0.927 194 D HN 0.425 nan 8.370 nan 0.000 0.519 195 S N -0.703 115.051 115.700 0.089 0.000 2.558 195 S HA 0.324 4.795 4.470 0.001 0.000 0.288 195 S C 1.584 176.228 174.600 0.072 0.000 1.318 195 S CA 0.584 58.856 58.200 0.121 0.000 1.056 195 S CB 1.092 64.338 63.200 0.076 0.000 0.853 195 S HN 0.438 nan 8.310 nan 0.000 0.505 196 G N 1.757 110.630 108.800 0.123 0.000 2.241 196 G HA2 -0.185 3.775 3.960 0.001 0.000 0.244 196 G HA3 -0.185 3.775 3.960 0.001 0.000 0.244 196 G C 0.437 175.418 174.900 0.136 0.000 0.998 196 G CA -0.101 45.095 45.100 0.160 0.000 0.621 196 G HN 1.156 nan 8.290 nan 0.000 0.519 197 G N 0.409 109.268 108.800 0.099 0.000 2.636 197 G HA2 0.510 4.471 3.960 0.001 0.000 0.246 197 G HA3 0.510 4.471 3.960 0.001 0.000 0.246 197 G C 0.539 175.429 174.900 -0.016 0.000 1.216 197 G CA 0.793 45.888 45.100 -0.007 0.000 0.854 197 G HN 1.051 nan 8.290 nan 0.000 0.572 198 S N -0.476 115.076 115.700 -0.247 0.000 2.560 198 S HA 0.171 4.641 4.470 0.001 0.000 0.284 198 S C -1.048 173.536 174.600 -0.027 0.000 1.327 198 S CA 0.219 58.200 58.200 -0.365 0.000 1.055 198 S CB 0.543 63.389 63.200 -0.591 0.000 0.868 198 S HN 0.459 nan 8.310 nan 0.000 0.506 199 W N 2.128 123.405 121.300 -0.040 0.000 2.600 199 W HA 0.759 5.420 4.660 0.001 0.000 0.325 199 W C -0.195 176.305 176.519 -0.031 0.000 1.034 199 W CA -0.580 56.633 57.345 -0.220 0.000 1.226 199 W CB 0.844 29.889 29.460 -0.691 0.000 1.379 199 W HN 0.535 nan 8.180 nan 0.000 0.466 200 I N 2.329 122.972 120.570 0.120 0.000 2.918 200 I HA 0.520 4.690 4.170 0.001 0.000 0.301 200 I C -0.066 176.105 176.117 0.089 0.000 1.312 200 I CA -0.625 60.770 61.300 0.158 0.000 1.007 200 I CB 2.018 40.169 38.000 0.251 0.000 1.281 200 I HN 0.358 nan 8.210 nan 0.000 0.440 201 T N 1.030 115.640 114.554 0.094 0.000 2.918 201 T HA 0.279 4.629 4.350 0.001 0.000 0.283 201 T C 1.099 175.858 174.700 0.098 0.000 1.001 201 T CA 0.057 62.206 62.100 0.082 0.000 1.041 201 T CB 1.477 70.388 68.868 0.073 0.000 1.028 201 T HN 0.705 nan 8.240 nan 0.000 0.511 202 S N 0.739 116.497 115.700 0.096 0.000 2.442 202 S HA 0.146 4.617 4.470 0.001 0.000 0.236 202 S C 1.234 175.882 174.600 0.079 0.000 1.007 202 S CA 0.085 58.348 58.200 0.105 0.000 0.965 202 S CB -0.787 62.467 63.200 0.090 0.000 0.773 202 S HN 1.133 nan 8.310 nan 0.000 0.504 208 Q N 1.520 121.345 119.800 0.042 0.000 2.337 208 Q HA 0.617 4.958 4.340 0.001 0.000 0.255 208 Q C 0.401 176.400 176.000 -0.001 0.000 0.997 208 Q CA -0.155 55.653 55.803 0.009 0.000 0.925 208 Q CB 1.392 30.142 28.738 0.020 0.000 1.212 208 Q HN 0.431 nan 8.270 nan 0.000 0.436 209 A N 3.354 126.109 122.820 -0.107 0.000 2.520 209 A HA 0.066 4.387 4.320 0.001 0.000 0.245 209 A C 0.845 178.355 177.584 -0.122 0.000 1.072 209 A CA 0.044 51.930 52.037 -0.252 0.000 0.761 209 A CB 0.354 18.836 19.000 -0.864 0.000 1.004 209 A HN 0.623 nan 8.150 nan 0.000 0.499 210 Q N 1.444 121.263 119.800 0.031 0.000 2.390 210 Q HA 0.308 4.649 4.340 0.001 0.000 0.216 210 Q C 0.905 177.010 176.000 0.175 0.000 0.916 210 Q CA 1.148 56.991 55.803 0.067 0.000 0.911 210 Q CB 0.724 29.423 28.738 -0.064 0.000 1.035 210 Q HN 1.157 nan 8.270 nan 0.000 0.541 211 G N 0.153 109.092 108.800 0.231 0.000 2.317 211 G HA2 0.351 4.312 3.960 0.001 0.000 0.293 211 G HA3 0.351 4.312 3.960 0.001 0.000 0.293 211 G C -1.633 173.540 174.900 0.455 0.000 1.287 211 G CA -0.219 45.113 45.100 0.387 0.000 0.850 211 G HN 0.167 nan 8.290 nan 0.000 0.515 212 V N -2.533 117.630 119.914 0.414 0.000 2.769 212 V HA 0.863 4.983 4.120 0.001 0.000 0.312 212 V C 0.375 176.695 176.094 0.376 0.000 1.061 212 V CA -0.921 61.606 62.300 0.378 0.000 0.931 212 V CB 1.674 33.692 31.823 0.325 0.000 1.010 212 V HN 1.268 nan 8.190 nan 0.000 0.433 213 M N 3.681 123.543 119.600 0.437 0.000 2.284 213 M HA 0.257 4.738 4.480 0.001 0.000 0.351 213 M C 0.978 177.490 176.300 0.354 0.000 1.443 213 M CA 1.413 57.000 55.300 0.478 0.000 1.031 213 M CB 0.915 33.786 32.600 0.451 0.000 1.893 213 M HN 1.103 nan 8.290 nan 0.000 0.456 214 S N 2.626 118.538 115.700 0.354 0.000 3.066 214 S HA 0.694 5.165 4.470 0.001 0.000 0.235 214 S C 0.371 175.162 174.600 0.318 0.000 0.995 214 S CA 0.310 58.746 58.200 0.392 0.000 0.835 214 S CB 0.107 63.545 63.200 0.396 0.000 0.814 214 S HN 0.956 nan 8.310 nan 0.000 0.594 215 G N -1.592 107.389 108.800 0.302 0.000 2.554 215 G HA2 0.548 4.509 3.960 0.001 0.000 0.306 215 G HA3 0.548 4.509 3.960 0.001 0.000 0.306 215 G C 0.042 175.079 174.900 0.229 0.000 1.320 215 G CA 0.122 45.337 45.100 0.191 0.000 0.800 215 G HN 1.048 nan 8.290 nan 0.000 0.481 216 G N -1.416 107.494 108.800 0.183 0.000 3.768 216 G HA2 0.402 4.363 3.960 0.001 0.000 0.109 216 G HA3 0.402 4.363 3.960 0.001 0.000 0.109 216 G C 1.364 176.335 174.900 0.118 0.000 1.126 216 G CA 1.005 46.201 45.100 0.160 0.000 1.143 216 G HN 1.829 nan 8.290 nan 0.000 0.407 217 G N 1.347 110.148 108.800 0.002 0.000 2.780 217 G HA2 0.294 4.255 3.960 0.001 0.000 0.205 217 G HA3 0.294 4.255 3.960 0.001 0.000 0.205 217 G C 0.465 175.369 174.900 0.006 0.000 1.158 217 G CA 1.493 46.593 45.100 0.001 0.000 0.812 217 G HN 1.051 nan 8.290 nan 0.000 0.521 218 N N -1.890 116.816 118.700 0.011 0.000 3.204 218 N HA 0.329 5.070 4.740 0.001 0.000 0.285 218 N C -0.311 175.213 175.510 0.023 0.000 1.536 218 N CA -0.767 52.292 53.050 0.016 0.000 0.832 218 N CB 0.447 38.939 38.487 0.008 0.000 1.645 218 N HN -0.081 nan 8.380 nan 0.000 0.586 219 N N -1.544 117.174 118.700 0.031 0.000 2.351 219 N HA 0.165 4.906 4.740 0.001 0.000 0.254 219 N C -1.174 174.352 175.510 0.028 0.000 1.241 219 N CA -0.467 52.605 53.050 0.035 0.000 0.883 219 N CB -0.507 38.011 38.487 0.052 0.000 1.202 219 N HN 0.502 nan 8.380 nan 0.000 0.512 220 c N 0.978 119.587 118.600 0.016 0.000 2.383 220 c HA 0.708 5.279 4.570 0.001 0.000 0.350 220 c C 1.479 175.575 174.090 0.009 0.000 1.173 220 c CA -0.167 56.167 56.329 0.009 0.000 1.645 220 c CB -1.221 41.288 42.510 -0.001 0.000 2.221 220 c HN 0.663 nan 8.230 nan 0.000 0.528 221 A N 2.657 125.495 122.820 0.030 0.000 1.917 221 A HA 0.098 4.418 4.320 0.001 0.000 0.200 221 A C 2.082 179.692 177.584 0.043 0.000 1.671 221 A CA 0.701 52.761 52.037 0.040 0.000 1.034 221 A CB -0.849 18.174 19.000 0.038 0.000 1.057 221 A HN 0.761 nan 8.150 nan 0.000 0.507 222 S N 0.074 115.795 115.700 0.035 0.000 2.440 222 S HA -0.196 4.274 4.470 0.001 0.000 0.238 222 S C 1.398 176.018 174.600 0.034 0.000 1.010 222 S CA 1.677 59.897 58.200 0.033 0.000 0.972 222 S CB -0.350 62.865 63.200 0.026 0.000 0.774 222 S HN 0.600 nan 8.310 nan 0.000 0.501 223 Q N -0.044 119.777 119.800 0.034 0.000 2.219 223 Q HA 0.291 4.632 4.340 0.001 0.000 0.209 223 Q C -0.119 175.907 176.000 0.043 0.000 0.854 223 Q CA -0.220 55.603 55.803 0.033 0.000 0.960 223 Q CB 0.536 29.291 28.738 0.028 0.000 1.116 223 Q HN 0.504 nan 8.270 nan 0.000 0.500 224 R N 0.234 120.766 120.500 0.053 0.000 2.404 224 R HA 0.389 4.730 4.340 0.001 0.000 0.291 224 R C -0.491 175.858 176.300 0.082 0.000 1.025 224 R CA -0.091 56.051 56.100 0.070 0.000 0.991 224 R CB 1.620 31.969 30.300 0.082 0.000 1.053 224 R HN -0.166 nan 8.270 nan 0.000 0.479 225 S N 1.093 116.847 115.700 0.090 0.000 2.774 225 S HA 0.346 4.817 4.470 0.001 0.000 0.297 225 S C -1.267 173.411 174.600 0.130 0.000 1.143 225 S CA -0.543 57.711 58.200 0.090 0.000 1.090 225 S CB 0.828 64.066 63.200 0.064 0.000 1.019 225 S HN 0.507 nan 8.310 nan 0.000 0.482 226 S N 5.287 121.091 115.700 0.174 0.000 2.640 226 S HA 0.545 5.015 4.470 0.001 0.000 0.320 226 S C -0.764 173.929 174.600 0.154 0.000 1.097 226 S CA -0.619 57.740 58.200 0.266 0.000 1.092 226 S CB 0.692 64.169 63.200 0.462 0.000 0.988 226 S HN 0.713 nan 8.310 nan 0.000 0.470 227 L N 4.701 125.996 121.223 0.119 0.000 2.307 227 L HA 0.714 5.055 4.340 0.001 0.000 0.284 227 L C -0.554 176.301 176.870 -0.025 0.000 1.023 227 L CA -0.888 53.927 54.840 -0.041 0.000 0.810 227 L CB 0.691 42.769 42.059 0.032 0.000 1.231 227 L HN 0.639 nan 8.230 nan 0.000 0.423 228 F N -0.291 119.433 119.950 -0.377 0.000 2.579 228 F HA 0.732 5.259 4.527 0.001 0.000 0.324 228 F C -0.209 175.500 175.800 -0.150 0.000 1.058 228 F CA -1.346 56.439 58.000 -0.359 0.000 0.944 228 F CB 1.244 39.658 39.000 -0.976 0.000 1.245 228 F HN 0.363 nan 8.300 nan 0.000 0.477 229 E N 1.950 122.259 120.200 0.182 0.000 2.200 229 E HA 0.299 4.650 4.350 0.001 0.000 0.283 229 E C -0.562 176.176 176.600 0.230 0.000 1.015 229 E CA -0.393 56.095 56.400 0.146 0.000 0.819 229 E CB 0.675 30.504 29.700 0.215 0.000 1.081 229 E HN 0.635 nan 8.360 nan 0.000 0.397 230 R N 3.330 123.905 120.500 0.125 0.000 2.638 230 R HA -0.020 4.321 4.340 0.001 0.000 0.268 230 R C 0.868 177.279 176.300 0.185 0.000 1.006 230 R CA -0.142 56.065 56.100 0.179 0.000 1.088 230 R CB 0.303 30.642 30.300 0.065 0.000 0.950 230 R HN 0.624 nan 8.270 nan 0.000 0.419 231 L N 2.921 124.249 121.223 0.174 0.000 2.209 231 L HA -0.073 4.268 4.340 0.001 0.000 0.207 231 L C 2.010 178.917 176.870 0.062 0.000 1.094 231 L CA 1.504 56.417 54.840 0.122 0.000 0.790 231 L CB -0.310 41.779 42.059 0.050 0.000 0.932 231 L HN 0.607 nan 8.230 nan 0.000 0.447 232 Q N 0.295 120.118 119.800 0.038 0.000 2.047 232 Q HA -0.215 4.125 4.340 0.001 0.000 0.211 232 Q C -0.526 175.477 176.000 0.004 0.000 1.005 232 Q CA 2.968 58.776 55.803 0.009 0.000 0.866 232 Q CB -1.292 27.450 28.738 0.006 0.000 0.938 232 Q HN 0.447 nan 8.270 nan 0.000 0.414 233 P HA -0.150 nan 4.420 nan 0.000 0.218 233 P C 0.582 177.866 177.300 -0.027 0.000 1.149 233 P CA 1.271 64.364 63.100 -0.013 0.000 0.817 233 P CB -0.232 31.465 31.700 -0.005 0.000 0.785 234 I N 1.003 121.595 120.570 0.038 0.000 3.535 234 I HA -0.112 4.059 4.170 0.001 0.000 0.307 234 I C 1.808 177.967 176.117 0.070 0.000 1.200 234 I CA 0.539 61.899 61.300 0.100 0.000 1.193 234 I CB -1.222 36.913 38.000 0.225 0.000 1.003 234 I HN 0.018 nan 8.210 nan 0.000 0.505 235 S N 0.694 116.362 115.700 -0.053 0.000 2.793 235 S HA -0.493 3.978 4.470 0.001 0.000 0.357 235 S C 1.827 176.363 174.600 -0.106 0.000 1.447 235 S CA 2.419 60.579 58.200 -0.067 0.000 1.077 235 S CB -0.867 62.300 63.200 -0.054 0.000 1.075 235 S HN 0.745 nan 8.310 nan 0.000 0.454 236 Q N 0.512 120.205 119.800 -0.178 0.000 2.112 236 Q HA -0.157 4.184 4.340 0.001 0.000 0.206 236 Q C 1.452 177.232 176.000 -0.367 0.000 0.987 236 Q CA 2.035 57.638 55.803 -0.333 0.000 0.858 236 Q CB -0.197 28.206 28.738 -0.559 0.000 0.905 236 Q HN 0.935 nan 8.270 nan 0.000 0.420 237 Y N -1.579 118.692 120.300 -0.049 0.000 2.458 237 Y HA 0.327 4.878 4.550 0.002 0.000 0.256 237 Y C 1.136 176.916 175.900 -0.199 0.000 1.159 237 Y CA -0.105 57.924 58.100 -0.117 0.000 1.261 237 Y CB 1.028 39.361 38.460 -0.213 0.000 1.119 237 Y HN 0.261 nan 8.280 nan 0.000 0.524 238 G N 1.468 110.241 108.800 -0.045 0.000 2.221 238 G HA2 -0.288 3.673 3.960 0.001 0.000 0.265 238 G HA3 -0.288 3.673 3.960 0.001 0.000 0.265 238 G C -0.302 174.514 174.900 -0.141 0.000 1.041 238 G CA -0.025 45.028 45.100 -0.077 0.000 0.807 238 G HN 0.293 nan 8.290 nan 0.000 0.502 239 L N 0.178 121.299 121.223 -0.170 0.000 2.343 239 L HA 0.676 5.017 4.340 0.001 0.000 0.275 239 L C 0.553 177.346 176.870 -0.128 0.000 1.056 239 L CA -0.748 53.959 54.840 -0.222 0.000 0.804 239 L CB 1.900 43.798 42.059 -0.267 0.000 1.203 239 L HN 0.123 nan 8.230 nan 0.000 0.440 240 S N 2.095 117.727 115.700 -0.114 0.000 2.472 240 S HA 0.483 4.953 4.470 0.001 0.000 0.303 240 S C -0.541 174.027 174.600 -0.054 0.000 1.099 240 S CA -0.569 57.588 58.200 -0.071 0.000 1.077 240 S CB 1.770 64.936 63.200 -0.058 0.000 1.031 240 S HN 0.342 nan 8.310 nan 0.000 0.487 241 L N 4.110 125.304 121.223 -0.048 0.000 2.416 241 L HA 0.340 4.681 4.340 0.001 0.000 0.272 241 L C -0.578 176.285 176.870 -0.013 0.000 1.161 241 L CA 0.153 54.972 54.840 -0.034 0.000 0.845 241 L CB 0.546 42.557 42.059 -0.080 0.000 1.119 241 L HN 0.433 nan 8.230 nan 0.000 0.464 242 V N 4.816 124.742 119.914 0.020 0.000 2.455 242 V HA 0.358 4.478 4.120 0.001 0.000 0.273 242 V C 0.583 176.689 176.094 0.020 0.000 1.045 242 V CA 0.099 62.411 62.300 0.020 0.000 0.976 242 V CB 0.544 32.391 31.823 0.040 0.000 0.993 242 V HN 0.988 nan 8.190 nan 0.000 0.475 243 T N 2.304 116.861 114.554 0.005 0.000 2.930 243 T HA 0.914 5.265 4.350 0.001 0.000 0.290 243 T C -0.067 174.634 174.700 0.002 0.000 1.052 243 T CA -0.203 61.900 62.100 0.004 0.000 1.017 243 T CB 2.231 71.094 68.868 -0.009 0.000 1.137 243 T HN 0.908 nan 8.240 nan 0.000 0.511 244 G N 0.000 108.803 108.800 0.005 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 45.099 45.100 -0.002 0.000 0.502 244 G HN 0.000 nan 8.290 nan 0.000 0.925