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 9lpr_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 0.000 175.496 175.510 -0.024 0.000 1.280 15 N CA 0.000 53.041 53.050 -0.016 0.000 0.885 15 N CB 0.000 38.472 38.487 -0.025 0.000 1.341 16 I N 2.235 122.790 120.570 -0.024 0.000 2.301 16 I HA 0.400 4.570 4.170 0.001 0.000 0.292 16 I C 0.009 176.093 176.117 -0.056 0.000 1.046 16 I CA -0.562 60.707 61.300 -0.051 0.000 1.282 16 I CB 0.328 38.329 38.000 0.003 0.000 1.409 16 I HN 0.152 nan 8.210 nan 0.000 0.484 17 V N 4.899 124.767 119.914 -0.076 0.000 2.735 17 V HA 0.625 4.745 4.120 0.001 0.000 0.310 17 V C 0.749 176.785 176.094 -0.097 0.000 1.061 17 V CA -0.869 61.409 62.300 -0.037 0.000 0.913 17 V CB 2.131 33.980 31.823 0.044 0.000 1.005 17 V HN 0.871 nan 8.190 nan 0.000 0.428 18 G N 1.804 110.549 108.800 -0.091 0.000 2.491 18 G HA2 0.519 4.479 3.960 0.001 0.000 0.238 18 G HA3 0.519 4.479 3.960 0.001 0.000 0.238 18 G C 0.429 175.246 174.900 -0.137 0.000 1.277 18 G CA 0.818 45.791 45.100 -0.212 0.000 0.851 18 G HN 1.729 nan 8.290 nan 0.000 0.573 30 E N 2.253 122.451 120.200 -0.003 0.000 2.373 30 E HA 0.480 4.831 4.350 0.001 0.000 0.263 30 E C -1.781 174.879 176.600 0.099 0.000 1.073 30 E CA -0.317 56.087 56.400 0.007 0.000 0.894 30 E CB 1.026 30.715 29.700 -0.018 0.000 1.008 30 E HN 0.570 nan 8.360 nan 0.000 0.420 31 Y N -0.162 120.119 120.300 -0.031 0.000 2.597 31 Y HA 0.526 5.075 4.550 -0.000 0.000 0.340 31 Y C -1.113 174.816 175.900 0.049 0.000 1.097 31 Y CA -1.117 56.993 58.100 0.016 0.000 1.037 31 Y CB 0.920 39.404 38.460 0.041 0.000 1.305 31 Y HN 0.401 nan 8.280 nan 0.000 0.463 32 S N 1.737 117.482 115.700 0.075 0.000 2.621 32 S HA 0.851 5.322 4.470 0.001 0.000 0.302 32 S C -1.250 173.413 174.600 0.105 0.000 1.093 32 S CA -0.661 57.527 58.200 -0.020 0.000 1.017 32 S CB 1.706 64.911 63.200 0.008 0.000 1.077 32 S HN 0.582 nan 8.310 nan 0.000 0.517 33 I N 2.071 122.658 120.570 0.028 0.000 2.418 33 I HA 0.435 4.606 4.170 0.001 0.000 0.287 33 I C -0.203 175.921 176.117 0.012 0.000 1.008 33 I CA -0.319 61.027 61.300 0.076 0.000 1.104 33 I CB 1.058 39.053 38.000 -0.009 0.000 1.264 33 I HN 0.702 nan 8.210 nan 0.000 0.438 34 N N 4.715 123.433 118.700 0.031 0.000 2.716 34 N HA -0.256 4.484 4.740 0.001 0.000 0.250 34 N C -0.050 175.461 175.510 0.001 0.000 1.033 34 N CA 0.819 53.873 53.050 0.006 0.000 0.727 34 N CB -1.111 37.361 38.487 -0.025 0.000 0.950 34 N HN 0.807 nan 8.380 nan 0.000 0.541 40 S N 0.553 116.214 115.700 -0.065 0.000 2.593 40 S HA 0.624 5.094 4.470 0.001 0.000 0.269 40 S C -0.305 174.218 174.600 -0.129 0.000 1.334 40 S CA 0.059 58.205 58.200 -0.089 0.000 1.015 40 S CB 0.394 63.531 63.200 -0.104 0.000 0.912 40 S HN 0.421 nan 8.310 nan 0.000 0.541 41 L N 1.241 122.373 121.223 -0.152 0.000 2.342 41 L HA 0.668 5.009 4.340 0.001 0.000 0.271 41 L C -0.480 176.209 176.870 -0.301 0.000 1.008 41 L CA -0.675 54.029 54.840 -0.226 0.000 0.818 41 L CB 1.623 43.596 42.059 -0.143 0.000 1.296 41 L HN 0.644 nan 8.230 nan 0.000 0.427 42 c N -0.290 117.998 118.600 -0.520 0.000 3.336 42 c HA 0.674 5.244 4.570 0.001 0.000 0.352 42 c C -0.255 173.631 174.090 -0.341 0.000 1.567 42 c CA -0.527 55.532 56.329 -0.450 0.000 1.328 42 c CB 2.580 44.841 42.510 -0.415 0.000 1.922 42 c HN 0.817 nan 8.230 nan 0.000 0.439 43 S N 0.184 115.865 115.700 -0.031 0.000 2.503 43 S HA 0.604 5.074 4.470 0.001 0.000 0.301 43 S C -0.704 174.018 174.600 0.204 0.000 1.087 43 S CA -0.437 57.810 58.200 0.078 0.000 1.042 43 S CB 1.539 64.739 63.200 0.000 0.000 1.043 43 S HN 0.496 nan 8.310 nan 0.000 0.489 44 V N 3.082 122.978 119.914 -0.030 0.000 2.637 44 V HA 0.268 4.389 4.120 0.001 0.000 0.296 44 V C 1.455 177.382 176.094 -0.277 0.000 1.046 44 V CA 0.554 62.598 62.300 -0.427 0.000 1.066 44 V CB 0.881 32.256 31.823 -0.747 0.000 0.968 44 V HN 1.114 nan 8.190 nan 0.000 0.483 45 G N 3.805 112.490 108.800 -0.192 0.000 2.624 45 G HA2 0.156 4.116 3.960 0.001 0.000 0.216 45 G HA3 0.156 4.116 3.960 0.001 0.000 0.216 45 G C -0.209 174.165 174.900 -0.877 0.000 1.274 45 G CA 0.370 45.239 45.100 -0.385 0.000 0.856 45 G HN 0.474 nan 8.290 nan 0.000 0.555 46 F N -0.518 119.500 119.950 0.113 0.000 2.619 46 F HA 0.565 5.093 4.527 0.001 0.000 0.308 46 F C 0.217 176.096 175.800 0.130 0.000 1.097 46 F CA -0.904 57.153 58.000 0.094 0.000 0.953 46 F CB 1.990 41.044 39.000 0.090 0.000 1.287 46 F HN 0.006 nan 8.300 nan 0.000 0.446 47 S N 0.563 116.422 115.700 0.264 0.000 2.608 47 S HA 0.376 4.846 4.470 0.001 0.000 0.261 47 S C 1.260 175.971 174.600 0.185 0.000 1.314 47 S CA 0.062 58.384 58.200 0.204 0.000 0.992 47 S CB 1.137 64.414 63.200 0.128 0.000 0.935 47 S HN 0.823 nan 8.310 nan 0.000 0.564 48 A N 1.105 123.929 122.820 0.006 0.000 2.204 48 A HA -0.055 4.265 4.320 0.001 0.000 0.220 48 A C 1.036 178.636 177.584 0.027 0.000 1.165 48 A CA 1.203 53.248 52.037 0.014 0.000 0.671 48 A CB -0.965 18.044 19.000 0.014 0.000 0.792 48 A HN 0.661 nan 8.150 nan 0.000 0.473 49 T N 1.133 115.713 114.554 0.043 0.000 2.869 49 T HA 0.379 4.730 4.350 0.001 0.000 0.295 49 T C 0.046 174.798 174.700 0.087 0.000 0.987 49 T CA -0.197 61.953 62.100 0.083 0.000 1.109 49 T CB 1.088 70.056 68.868 0.167 0.000 0.932 49 T HN 0.360 nan 8.240 nan 0.000 0.518 50 K N 1.295 121.749 120.400 0.091 0.000 2.098 50 K HA 0.709 5.030 4.320 0.001 0.000 0.261 50 K C 0.407 177.094 176.600 0.145 0.000 0.987 50 K CA -0.678 55.663 56.287 0.090 0.000 0.916 50 K CB 1.549 34.084 32.500 0.060 0.000 1.039 50 K HN 0.797 nan 8.250 nan 0.000 0.455 51 G N 1.019 109.912 108.800 0.155 0.000 2.548 51 G HA2 0.596 4.556 3.960 0.001 0.000 0.301 51 G HA3 0.596 4.556 3.960 0.001 0.000 0.301 51 G C -1.927 173.081 174.900 0.179 0.000 1.349 51 G CA -0.838 44.356 45.100 0.156 0.000 0.792 51 G HN 0.480 nan 8.290 nan 0.000 0.481 52 F N -0.619 119.373 119.950 0.069 0.000 2.601 52 F HA 0.779 5.306 4.527 -0.001 0.000 0.309 52 F C -0.338 175.491 175.800 0.048 0.000 1.089 52 F CA -1.652 56.358 58.000 0.017 0.000 0.940 52 F CB 1.310 40.255 39.000 -0.091 0.000 1.273 52 F HN 0.695 nan 8.300 nan 0.000 0.450 53 V N -0.034 120.107 119.914 0.379 0.000 2.743 53 V HA 0.925 5.045 4.120 0.001 0.000 0.301 53 V C -0.299 176.009 176.094 0.357 0.000 1.057 53 V CA 0.163 62.655 62.300 0.321 0.000 1.006 53 V CB 1.012 33.044 31.823 0.348 0.000 1.024 53 V HN 1.252 nan 8.190 nan 0.000 0.473 54 T N 1.447 116.169 114.554 0.281 0.000 2.648 54 T HA 0.694 5.044 4.350 0.001 0.000 0.304 54 T C -0.621 174.234 174.700 0.258 0.000 1.312 54 T CA 0.025 62.298 62.100 0.288 0.000 1.023 54 T CB 1.381 70.472 68.868 0.372 0.000 1.612 54 T HN 1.602 nan 8.240 nan 0.000 0.487 55 A N 0.192 123.135 122.820 0.205 0.000 2.354 55 A HA 0.600 4.920 4.320 0.001 0.000 0.269 55 A C 1.491 179.128 177.584 0.088 0.000 1.109 55 A CA 0.387 52.480 52.037 0.092 0.000 0.800 55 A CB 0.149 19.070 19.000 -0.131 0.000 1.045 55 A HN 1.033 nan 8.150 nan 0.000 0.489 56 G N 0.785 109.675 108.800 0.149 0.000 2.418 56 G HA2 -0.240 3.720 3.960 0.001 0.000 0.217 56 G HA3 -0.240 3.720 3.960 0.001 0.000 0.217 56 G C 1.255 176.124 174.900 -0.052 0.000 1.158 56 G CA 1.199 46.420 45.100 0.202 0.000 0.771 56 G HN 1.053 nan 8.290 nan 0.000 0.545 57 H N -0.580 118.215 119.070 -0.459 0.000 2.561 57 H HA 0.015 4.572 4.556 0.001 0.000 0.278 57 H C 1.959 177.051 175.328 -0.392 0.000 1.014 57 H CA 1.022 56.521 56.048 -0.914 0.000 1.211 57 H CB -0.778 28.009 29.762 -1.625 0.000 1.365 57 H HN 0.300 nan 8.280 nan 0.000 0.594 58 c N 0.939 119.266 118.600 -0.455 0.000 2.450 58 c HA 0.313 4.884 4.570 0.001 0.000 0.279 58 c C 1.707 175.589 174.090 -0.347 0.000 1.335 58 c CA 0.699 56.865 56.329 -0.272 0.000 1.749 58 c CB -0.607 41.920 42.510 0.027 0.000 1.963 58 c HN 0.846 nan 8.230 nan 0.000 0.501 63 V N 2.265 122.158 119.914 -0.035 0.000 2.694 63 V HA 0.211 4.332 4.120 0.001 0.000 0.306 63 V C 0.403 176.490 176.094 -0.012 0.000 1.054 63 V CA 0.704 63.009 62.300 0.008 0.000 1.161 63 V CB -0.782 31.044 31.823 0.006 0.000 0.916 63 V HN 1.132 nan 8.190 nan 0.000 0.490 64 N N 1.994 120.695 118.700 0.001 0.000 2.454 64 N HA -0.128 4.613 4.740 0.001 0.000 0.280 64 N C -0.709 174.807 175.510 0.009 0.000 1.515 64 N CA 0.569 53.613 53.050 -0.009 0.000 0.892 64 N CB -0.577 37.896 38.487 -0.023 0.000 0.892 64 N HN 0.775 nan 8.380 nan 0.000 0.475 65 T N 0.591 115.200 114.554 0.091 0.000 2.881 65 T HA 0.741 5.092 4.350 0.001 0.000 0.291 65 T C -0.182 174.628 174.700 0.183 0.000 0.990 65 T CA -0.390 61.774 62.100 0.107 0.000 0.976 65 T CB 1.677 70.579 68.868 0.056 0.000 0.970 65 T HN 0.614 nan 8.240 nan 0.000 0.438 66 A N 4.009 126.943 122.820 0.190 0.000 2.301 66 A HA 0.857 5.177 4.320 0.001 0.000 0.312 66 A C 0.166 177.872 177.584 0.203 0.000 1.182 66 A CA -0.645 51.562 52.037 0.283 0.000 0.826 66 A CB 0.732 19.837 19.000 0.175 0.000 1.134 66 A HN 0.823 nan 8.150 nan 0.000 0.501 81 G N 4.043 112.871 108.800 0.045 0.000 2.366 81 G HA2 0.040 4.000 3.960 0.001 0.000 0.299 81 G HA3 0.040 4.000 3.960 0.001 0.000 0.299 81 G C 1.106 176.023 174.900 0.027 0.000 1.020 81 G CA 0.963 46.080 45.100 0.029 0.000 1.026 81 G HN 2.003 nan 8.290 nan 0.000 0.512 82 G N -1.824 106.995 108.800 0.033 0.000 2.245 82 G HA2 0.120 4.080 3.960 0.001 0.000 0.264 82 G HA3 0.120 4.080 3.960 0.001 0.000 0.264 82 G C 0.834 175.753 174.900 0.032 0.000 0.985 82 G CA 1.407 46.525 45.100 0.029 0.000 0.625 82 G HN 2.379 nan 8.290 nan 0.000 0.536 83 A N 0.117 122.958 122.820 0.035 0.000 2.306 83 A HA 0.761 5.082 4.320 0.001 0.000 0.314 83 A C 0.485 178.096 177.584 0.045 0.000 1.164 83 A CA 0.022 52.079 52.037 0.033 0.000 0.822 83 A CB 1.494 20.510 19.000 0.027 0.000 1.130 83 A HN 1.117 nan 8.150 nan 0.000 0.496 84 V N 2.926 122.862 119.914 0.037 0.000 2.585 84 V HA 0.148 4.269 4.120 0.001 0.000 0.296 84 V C 1.325 177.439 176.094 0.034 0.000 1.035 84 V CA 0.939 63.263 62.300 0.040 0.000 1.084 84 V CB 0.925 32.764 31.823 0.026 0.000 0.953 84 V HN 1.018 nan 8.190 nan 0.000 0.483 85 V N 1.625 121.564 119.914 0.041 0.000 3.612 85 V HA 0.815 4.935 4.120 0.001 0.000 0.268 85 V C 0.664 176.751 176.094 -0.012 0.000 1.365 85 V CA 0.859 63.178 62.300 0.031 0.000 1.044 85 V CB 0.093 31.957 31.823 0.069 0.000 0.820 85 V HN 1.111 nan 8.190 nan 0.000 0.444 86 G N 0.376 109.153 108.800 -0.038 0.000 2.336 86 G HA2 0.518 4.479 3.960 0.001 0.000 0.286 86 G HA3 0.518 4.479 3.960 0.001 0.000 0.286 86 G C -0.738 174.091 174.900 -0.118 0.000 1.269 86 G CA 0.358 45.389 45.100 -0.115 0.000 0.873 86 G HN 1.000 nan 8.290 nan 0.000 0.494 87 T N -2.364 112.067 114.554 -0.205 0.000 2.883 87 T HA 0.652 5.002 4.350 0.001 0.000 0.301 87 T C -0.975 173.556 174.700 -0.282 0.000 1.158 87 T CA -0.693 61.331 62.100 -0.126 0.000 1.007 87 T CB 1.740 70.557 68.868 -0.085 0.000 1.186 87 T HN 0.628 nan 8.240 nan 0.000 0.499 88 F N 1.623 121.401 119.950 -0.287 0.000 2.578 88 F HA 0.460 4.986 4.527 -0.001 0.000 0.381 88 F C 1.587 177.107 175.800 -0.467 0.000 1.069 88 F CA 0.195 57.975 58.000 -0.366 0.000 1.231 88 F CB 0.578 39.451 39.000 -0.212 0.000 1.086 88 F HN 0.932 nan 8.300 nan 0.000 0.564 89 A N 3.329 125.714 122.820 -0.725 0.000 1.956 89 A HA 0.640 4.960 4.320 0.001 0.000 0.212 89 A C 0.761 178.067 177.584 -0.464 0.000 1.188 89 A CA 0.970 52.544 52.037 -0.771 0.000 0.675 89 A CB -0.111 17.867 19.000 -1.703 0.000 0.845 89 A HN 0.823 nan 8.150 nan 0.000 0.455 90 A N -1.145 121.386 122.820 -0.482 0.000 2.608 90 A HA 0.725 5.046 4.320 0.001 0.000 0.292 90 A C -0.789 176.775 177.584 -0.034 0.000 1.066 90 A CA -0.364 51.564 52.037 -0.182 0.000 0.676 90 A CB 1.001 19.862 19.000 -0.231 0.000 1.277 90 A HN 0.924 nan 8.150 nan 0.000 0.413 100 G N 0.375 109.086 108.800 -0.149 0.000 4.890 100 G HA2 -0.190 3.770 3.960 0.001 0.000 0.221 100 G HA3 -0.190 3.770 3.960 0.001 0.000 0.221 100 G C 0.119 175.021 174.900 0.003 0.000 1.472 100 G CA 0.538 45.605 45.100 -0.055 0.000 0.962 100 G HN 0.897 nan 8.290 nan 0.000 0.671 101 N N 0.966 119.710 118.700 0.073 0.000 2.815 101 N HA 0.594 5.334 4.740 0.001 0.000 0.315 101 N C -1.612 174.082 175.510 0.307 0.000 1.320 101 N CA -0.291 52.848 53.050 0.149 0.000 0.846 101 N CB 1.586 40.159 38.487 0.143 0.000 1.344 101 N HN 0.298 nan 8.380 nan 0.000 0.593 102 D N 0.301 120.921 120.400 0.367 0.000 2.517 102 D HA 0.208 4.848 4.640 0.001 0.000 0.263 102 D C -1.099 175.420 176.300 0.366 0.000 1.233 102 D CA -0.332 53.971 54.000 0.505 0.000 0.849 102 D CB 0.395 41.552 40.800 0.595 0.000 1.261 102 D HN 0.532 nan 8.370 nan 0.000 0.516 103 R N 0.458 121.172 120.500 0.357 0.000 2.740 103 R HA 0.962 5.303 4.340 0.001 0.000 0.273 103 R C -1.501 175.026 176.300 0.380 0.000 0.998 103 R CA -1.168 55.142 56.100 0.351 0.000 0.900 103 R CB 1.721 32.235 30.300 0.356 0.000 1.223 103 R HN 0.073 nan 8.270 nan 0.000 0.466 104 A N 1.541 124.573 122.820 0.353 0.000 2.586 104 A HA 0.678 4.999 4.320 0.001 0.000 0.290 104 A C -2.185 175.490 177.584 0.151 0.000 1.086 104 A CA -0.794 51.394 52.037 0.251 0.000 0.665 104 A CB 1.628 20.820 19.000 0.320 0.000 1.279 104 A HN 0.833 nan 8.150 nan 0.000 0.423 105 W N 0.729 121.834 121.300 -0.326 0.000 3.022 105 W HA 0.680 5.341 4.660 0.002 0.000 0.335 105 W C -2.335 173.782 176.519 -0.670 0.000 1.133 105 W CA -1.083 56.001 57.345 -0.434 0.000 1.219 105 W CB 0.825 30.093 29.460 -0.320 0.000 1.409 105 W HN 0.547 nan 8.180 nan 0.000 0.507 106 V N 3.868 123.172 119.914 -1.017 0.000 2.370 106 V HA 0.271 4.391 4.120 0.001 0.000 0.283 106 V C 0.419 175.929 176.094 -0.973 0.000 1.023 106 V CA -0.545 60.984 62.300 -1.284 0.000 0.857 106 V CB 1.233 31.990 31.823 -1.777 0.000 0.985 106 V HN 0.536 nan 8.190 nan 0.000 0.443 107 S N 6.271 121.411 115.700 -0.934 0.000 2.537 107 S HA 0.750 5.220 4.470 0.001 0.000 0.275 107 S C -0.466 173.948 174.600 -0.311 0.000 1.272 107 S CA -0.695 57.183 58.200 -0.536 0.000 1.050 107 S CB 1.083 64.023 63.200 -0.433 0.000 0.961 107 S HN 0.476 nan 8.310 nan 0.000 0.496 108 L N 2.252 123.389 121.223 -0.144 0.000 2.358 108 L HA 0.520 4.861 4.340 0.001 0.000 0.268 108 L C 1.192 178.037 176.870 -0.041 0.000 1.032 108 L CA -0.948 53.840 54.840 -0.088 0.000 0.805 108 L CB 1.448 43.498 42.059 -0.015 0.000 1.253 108 L HN 0.887 nan 8.230 nan 0.000 0.452 109 T N -2.655 111.882 114.554 -0.028 0.000 2.788 109 T HA 0.074 4.425 4.350 0.001 0.000 0.287 109 T C 1.058 175.760 174.700 0.002 0.000 1.007 109 T CA -0.533 61.559 62.100 -0.013 0.000 1.005 109 T CB 1.098 69.960 68.868 -0.009 0.000 1.012 109 T HN 0.509 nan 8.240 nan 0.000 0.530 110 S N 0.393 116.096 115.700 0.004 0.000 2.423 110 S HA 0.046 4.517 4.470 0.001 0.000 0.231 110 S C 2.226 176.831 174.600 0.009 0.000 1.014 110 S CA 0.708 58.913 58.200 0.009 0.000 0.965 110 S CB -0.818 62.386 63.200 0.006 0.000 0.785 110 S HN 0.875 nan 8.310 nan 0.000 0.495 111 A N 0.820 123.644 122.820 0.007 0.000 2.235 111 A HA 0.083 4.403 4.320 0.001 0.000 0.208 111 A C 0.811 178.401 177.584 0.010 0.000 1.172 111 A CA 0.309 52.350 52.037 0.008 0.000 0.786 111 A CB -0.001 19.003 19.000 0.007 0.000 0.804 111 A HN 0.322 nan 8.150 nan 0.000 0.479 112 Q N 0.355 120.164 119.800 0.015 0.000 2.340 112 Q HA 0.325 4.665 4.340 0.001 0.000 0.249 112 Q C -0.756 175.255 176.000 0.018 0.000 0.957 112 Q CA 0.385 56.202 55.803 0.022 0.000 0.882 112 Q CB 0.527 29.288 28.738 0.038 0.000 1.235 112 Q HN 0.178 nan 8.270 nan 0.000 0.439 113 T N 2.646 117.208 114.554 0.013 0.000 2.788 113 T HA 0.444 4.794 4.350 0.001 0.000 0.296 113 T C 0.266 174.969 174.700 0.006 0.000 1.009 113 T CA -0.567 61.535 62.100 0.003 0.000 0.949 113 T CB 0.364 69.225 68.868 -0.012 0.000 0.946 113 T HN 0.256 nan 8.240 nan 0.000 0.453 114 L N 4.603 125.834 121.223 0.014 0.000 2.331 114 L HA 0.511 4.851 4.340 0.001 0.000 0.278 114 L C -0.293 176.578 176.870 0.001 0.000 1.106 114 L CA -0.496 54.358 54.840 0.024 0.000 0.824 114 L CB 0.537 42.620 42.059 0.040 0.000 1.142 114 L HN 0.416 nan 8.230 nan 0.000 0.443 115 L N 5.336 126.556 121.223 -0.005 0.000 2.381 115 L HA 0.450 4.791 4.340 0.001 0.000 0.268 115 L C -2.052 174.819 176.870 0.001 0.000 0.997 115 L CA -1.513 53.307 54.840 -0.033 0.000 0.818 115 L CB 2.637 44.643 42.059 -0.089 0.000 1.310 115 L HN 0.388 nan 8.230 nan 0.000 0.416 116 P HA 0.201 nan 4.420 nan 0.000 0.220 116 P C -0.760 176.568 177.300 0.047 0.000 1.778 116 P CA -0.039 63.083 63.100 0.037 0.000 0.912 116 P CB 0.016 31.725 31.700 0.015 0.000 1.861 117 R N -0.731 119.798 120.500 0.049 0.000 2.836 117 R HA 0.705 5.046 4.340 0.001 0.000 0.269 117 R C -1.116 175.260 176.300 0.127 0.000 1.010 117 R CA -1.142 55.005 56.100 0.079 0.000 0.930 117 R CB 2.365 32.643 30.300 -0.036 0.000 1.218 117 R HN -0.145 nan 8.270 nan 0.000 0.473 118 V N 1.233 121.249 119.914 0.171 0.000 2.588 118 V HA 0.470 4.590 4.120 0.001 0.000 0.304 118 V C -0.131 176.040 176.094 0.128 0.000 1.042 118 V CA -0.921 61.456 62.300 0.128 0.000 0.877 118 V CB 1.760 33.672 31.823 0.149 0.000 0.996 118 V HN 0.961 nan 8.190 nan 0.000 0.425 119 A N 3.735 126.600 122.820 0.075 0.000 2.462 119 A HA 0.554 4.874 4.320 0.001 0.000 0.243 119 A C 0.872 178.360 177.584 -0.160 0.000 1.076 119 A CA 1.019 53.034 52.037 -0.037 0.000 0.773 119 A CB 0.263 19.246 19.000 -0.028 0.000 1.010 119 A HN 1.566 nan 8.150 nan 0.000 0.493 120 S N 0.228 115.533 115.700 -0.658 0.000 3.163 120 S HA -0.135 4.336 4.470 0.001 0.000 0.445 120 S C -0.225 173.747 174.600 -1.046 0.000 3.006 120 S CA 1.522 59.276 58.200 -0.743 0.000 3.119 120 S CB -0.640 62.347 63.200 -0.355 0.000 0.349 120 S HN 1.039 nan 8.310 nan 0.000 1.372 121 F N -0.855 119.022 119.950 -0.121 0.000 2.599 121 F HA 0.637 5.164 4.527 -0.000 0.000 0.311 121 F C -0.082 175.656 175.800 -0.104 0.000 1.076 121 F CA -0.944 56.991 58.000 -0.108 0.000 0.937 121 F CB 1.949 40.914 39.000 -0.060 0.000 1.282 121 F HN 0.368 nan 8.300 nan 0.000 0.460 122 V N 1.105 121.082 119.914 0.105 0.000 2.417 122 V HA 0.402 4.523 4.120 0.001 0.000 0.291 122 V C -0.260 175.911 176.094 0.128 0.000 1.024 122 V CA -0.777 61.572 62.300 0.082 0.000 0.861 122 V CB 1.573 33.448 31.823 0.086 0.000 0.985 122 V HN 0.809 nan 8.190 nan 0.000 0.436 123 T N 4.536 119.149 114.554 0.098 0.000 2.814 123 T HA 0.294 4.644 4.350 0.001 0.000 0.297 123 T C 0.104 174.853 174.700 0.081 0.000 0.956 123 T CA -0.181 61.965 62.100 0.075 0.000 1.123 123 T CB 1.007 69.903 68.868 0.045 0.000 0.902 123 T HN 0.394 nan 8.240 nan 0.000 0.528 124 V N 5.844 125.809 119.914 0.085 0.000 2.427 124 V HA 0.203 4.323 4.120 0.001 0.000 0.268 124 V C 1.375 177.487 176.094 0.030 0.000 1.046 124 V CA -0.185 62.161 62.300 0.078 0.000 0.970 124 V CB 0.718 32.611 31.823 0.116 0.000 1.001 124 V HN 0.796 nan 8.190 nan 0.000 0.476 125 R N 3.001 123.510 120.500 0.015 0.000 2.307 125 R HA 0.411 4.751 4.340 0.001 0.000 0.200 125 R C 0.740 177.030 176.300 -0.017 0.000 0.893 125 R CA 0.703 56.804 56.100 0.002 0.000 1.042 125 R CB 1.296 31.601 30.300 0.009 0.000 1.059 125 R HN 0.879 nan 8.270 nan 0.000 0.530 126 G N -0.335 108.441 108.800 -0.041 0.000 2.336 126 G HA2 0.010 3.971 3.960 0.001 0.000 0.286 126 G HA3 0.010 3.971 3.960 0.001 0.000 0.286 126 G C -1.081 173.760 174.900 -0.097 0.000 1.269 126 G CA -0.062 45.003 45.100 -0.058 0.000 0.873 126 G HN -0.007 nan 8.290 nan 0.000 0.494 127 S N -0.675 114.974 115.700 -0.084 0.000 2.740 127 S HA 0.428 4.898 4.470 0.001 0.000 0.244 127 S C 0.081 174.654 174.600 -0.046 0.000 1.101 127 S CA 0.164 58.306 58.200 -0.096 0.000 1.123 127 S CB 0.431 63.557 63.200 -0.122 0.000 1.012 127 S HN 0.751 nan 8.310 nan 0.000 0.491 128 T N 2.875 117.414 114.554 -0.025 0.000 2.888 128 T HA 0.133 4.483 4.350 0.001 0.000 0.301 128 T C 0.043 174.751 174.700 0.013 0.000 1.001 128 T CA 0.216 62.313 62.100 -0.004 0.000 1.147 128 T CB 0.604 69.474 68.868 0.004 0.000 0.931 128 T HN 0.583 nan 8.240 nan 0.000 0.541 129 E N 1.796 122.010 120.200 0.023 0.000 2.290 129 E HA 0.439 4.790 4.350 0.001 0.000 0.277 129 E C 0.038 176.672 176.600 0.057 0.000 1.035 129 E CA -0.705 55.726 56.400 0.051 0.000 0.873 129 E CB 0.507 30.236 29.700 0.048 0.000 1.029 129 E HN 0.741 nan 8.360 nan 0.000 0.419 130 A N 3.349 126.218 122.820 0.081 0.000 2.287 130 A HA 0.631 4.952 4.320 0.001 0.000 0.273 130 A C -0.152 177.478 177.584 0.077 0.000 1.091 130 A CA 0.056 52.140 52.037 0.078 0.000 0.817 130 A CB 0.927 19.987 19.000 0.101 0.000 1.069 130 A HN 0.746 nan 8.150 nan 0.000 0.492 131 A N 0.083 122.939 122.820 0.061 0.000 2.256 131 A HA 0.610 4.930 4.320 0.001 0.000 0.318 131 A C 0.085 177.700 177.584 0.052 0.000 1.103 131 A CA -0.516 51.549 52.037 0.047 0.000 0.860 131 A CB 0.156 19.176 19.000 0.033 0.000 1.182 131 A HN 1.125 nan 8.150 nan 0.000 0.501 132 V N 0.640 120.575 119.914 0.035 0.000 2.694 132 V HA 0.371 4.492 4.120 0.001 0.000 0.306 132 V C 1.631 177.749 176.094 0.040 0.000 1.054 132 V CA 1.934 64.254 62.300 0.034 0.000 1.161 132 V CB 0.082 31.914 31.823 0.014 0.000 0.916 132 V HN 1.991 nan 8.190 nan 0.000 0.490 133 G N 3.135 111.966 108.800 0.050 0.000 2.217 133 G HA2 -0.117 3.843 3.960 0.001 0.000 0.246 133 G HA3 -0.117 3.843 3.960 0.001 0.000 0.246 133 G C 0.458 175.395 174.900 0.061 0.000 0.990 133 G CA 0.204 45.334 45.100 0.050 0.000 0.627 133 G HN 1.548 nan 8.290 nan 0.000 0.522 134 A N 0.403 123.266 122.820 0.072 0.000 2.386 134 A HA 0.814 5.135 4.320 0.001 0.000 0.248 134 A C 0.939 178.579 177.584 0.094 0.000 1.082 134 A CA 1.093 53.176 52.037 0.077 0.000 0.789 134 A CB 0.452 19.502 19.000 0.084 0.000 1.025 134 A HN 2.092 nan 8.150 nan 0.000 0.490 135 A N 0.477 123.346 122.820 0.082 0.000 2.340 135 A HA 0.604 4.925 4.320 0.001 0.000 0.268 135 A C -0.062 177.580 177.584 0.098 0.000 1.100 135 A CA -0.139 51.948 52.037 0.083 0.000 0.803 135 A CB 0.605 19.640 19.000 0.060 0.000 1.043 135 A HN 2.028 nan 8.150 nan 0.000 0.488 136 V N 1.134 121.109 119.914 0.102 0.000 3.178 136 V HA 0.598 4.718 4.120 0.001 0.000 0.302 136 V C -0.875 175.195 176.094 -0.041 0.000 1.262 136 V CA -0.496 61.864 62.300 0.099 0.000 1.030 136 V CB 1.922 33.889 31.823 0.241 0.000 1.074 136 V HN 1.212 nan 8.190 nan 0.000 0.438 137 c N 3.120 121.618 118.600 -0.169 0.000 2.913 137 c HA 0.980 5.551 4.570 0.001 0.000 0.322 137 c C -0.461 173.215 174.090 -0.690 0.000 1.292 137 c CA -0.824 55.193 56.329 -0.520 0.000 1.649 137 c CB 1.914 43.989 42.510 -0.724 0.000 2.139 137 c HN 1.087 nan 8.230 nan 0.000 0.475 138 R N 0.244 120.161 120.500 -0.972 0.000 2.668 138 R HA 0.799 5.139 4.340 0.001 0.000 0.272 138 R C -1.250 174.657 176.300 -0.654 0.000 1.019 138 R CA -0.235 55.263 56.100 -1.005 0.000 0.894 138 R CB 1.538 30.743 30.300 -1.826 0.000 1.228 138 R HN 0.583 nan 8.270 nan 0.000 0.460 139 S N 0.311 115.789 115.700 -0.369 0.000 2.521 139 S HA 0.893 5.363 4.470 0.001 0.000 0.295 139 S C -0.858 173.667 174.600 -0.125 0.000 1.098 139 S CA -0.152 57.968 58.200 -0.134 0.000 0.999 139 S CB 1.652 64.872 63.200 0.033 0.000 1.034 139 S HN 0.974 nan 8.310 nan 0.000 0.483 140 G N 2.411 111.162 108.800 -0.083 0.000 2.623 140 G HA2 0.428 4.388 3.960 0.001 0.000 0.290 140 G HA3 0.428 4.388 3.960 0.001 0.000 0.290 140 G C -0.143 174.731 174.900 -0.045 0.000 1.437 140 G CA -0.813 44.250 45.100 -0.062 0.000 0.798 140 G HN 0.697 nan 8.290 nan 0.000 0.488 141 R N -0.953 119.523 120.500 -0.040 0.000 2.280 141 R HA 0.131 4.471 4.340 0.001 0.000 0.207 141 R C 1.491 177.771 176.300 -0.034 0.000 1.043 141 R CA 2.119 58.197 56.100 -0.037 0.000 1.006 141 R CB -0.737 29.538 30.300 -0.041 0.000 0.885 141 R HN 0.358 nan 8.270 nan 0.000 0.467 142 T N -0.372 114.163 114.554 -0.032 0.000 2.904 142 T HA 0.042 4.392 4.350 0.001 0.000 0.243 142 T C 0.882 175.566 174.700 -0.026 0.000 1.024 142 T CA 1.128 63.212 62.100 -0.026 0.000 1.158 142 T CB -0.104 68.752 68.868 -0.020 0.000 0.867 142 T HN 0.566 nan 8.240 nan 0.000 0.429 157 Y N 2.433 122.661 120.300 -0.120 0.000 2.367 157 Y HA 0.675 5.225 4.550 0.000 0.000 0.342 157 Y C -0.209 175.607 175.900 -0.140 0.000 0.979 157 Y CA -0.381 57.633 58.100 -0.143 0.000 1.161 157 Y CB 1.057 39.445 38.460 -0.121 0.000 1.155 157 Y HN 0.281 nan 8.280 nan 0.000 0.503 158 Q N 5.107 124.611 119.800 -0.493 0.000 2.394 158 Q HA 0.537 4.877 4.340 0.001 0.000 0.273 158 Q C -1.121 174.591 176.000 -0.479 0.000 1.089 158 Q CA -0.566 55.023 55.803 -0.355 0.000 0.812 158 Q CB 2.363 30.948 28.738 -0.255 0.000 1.353 158 Q HN 0.743 nan 8.270 nan 0.000 0.438 159 c N -0.124 118.311 118.600 -0.275 0.000 2.848 159 c HA 1.030 5.600 4.570 0.001 0.000 0.317 159 c C 0.744 174.777 174.090 -0.095 0.000 1.260 159 c CA -0.154 56.041 56.329 -0.225 0.000 1.656 159 c CB 1.875 44.311 42.510 -0.124 0.000 2.174 159 c HN 1.045 nan 8.230 nan 0.000 0.479 160 G N 0.428 109.214 108.800 -0.023 0.000 2.474 160 G HA2 0.695 4.655 3.960 0.001 0.000 0.234 160 G HA3 0.695 4.655 3.960 0.001 0.000 0.234 160 G C -0.941 174.019 174.900 0.101 0.000 1.204 160 G CA 0.469 45.599 45.100 0.051 0.000 0.939 160 G HN 1.034 nan 8.290 nan 0.000 0.491 161 T N -1.884 112.754 114.554 0.140 0.000 2.883 161 T HA 0.722 5.072 4.350 0.001 0.000 0.296 161 T C -0.540 174.272 174.700 0.186 0.000 1.117 161 T CA -0.659 61.527 62.100 0.143 0.000 1.006 161 T CB 1.737 70.661 68.868 0.093 0.000 1.191 161 T HN 0.582 nan 8.240 nan 0.000 0.508 162 I N 2.373 123.045 120.570 0.171 0.000 2.441 162 I HA 0.266 4.437 4.170 0.001 0.000 0.287 162 I C 1.585 177.752 176.117 0.084 0.000 1.049 162 I CA -0.403 60.991 61.300 0.156 0.000 1.381 162 I CB 1.664 39.759 38.000 0.158 0.000 1.409 162 I HN 1.060 nan 8.210 nan 0.000 0.523 163 T N 1.677 116.263 114.554 0.052 0.000 2.971 163 T HA 0.587 4.938 4.350 0.001 0.000 0.252 163 T C 0.289 174.986 174.700 -0.005 0.000 1.022 163 T CA 0.013 62.129 62.100 0.027 0.000 0.980 163 T CB 0.564 69.453 68.868 0.035 0.000 1.044 163 T HN 0.676 nan 8.240 nan 0.000 0.501 164 A N 0.450 123.248 122.820 -0.036 0.000 2.597 164 A HA 0.690 5.010 4.320 0.001 0.000 0.292 164 A C -1.703 175.812 177.584 -0.116 0.000 1.057 164 A CA -1.118 50.882 52.037 -0.062 0.000 0.674 164 A CB 1.292 20.258 19.000 -0.056 0.000 1.278 164 A HN 0.205 nan 8.150 nan 0.000 0.416 165 K N 0.567 120.901 120.400 -0.109 0.000 2.400 165 K HA 0.564 4.884 4.320 0.001 0.000 0.246 165 K C -0.086 176.442 176.600 -0.120 0.000 0.995 165 K CA -0.902 55.300 56.287 -0.142 0.000 0.840 165 K CB 1.758 34.196 32.500 -0.104 0.000 1.293 165 K HN 0.880 nan 8.250 nan 0.000 0.445 166 N N 0.567 119.186 118.700 -0.134 0.000 2.758 166 N HA -0.164 4.576 4.740 0.001 0.000 0.248 166 N C -1.118 174.329 175.510 -0.105 0.000 1.076 166 N CA -0.149 52.837 53.050 -0.106 0.000 0.696 166 N CB -0.441 38.000 38.487 -0.076 0.000 0.979 166 N HN 0.184 nan 8.380 nan 0.000 0.550 167 V N 0.961 120.797 119.914 -0.131 0.000 2.644 167 V HA 0.292 4.413 4.120 0.001 0.000 0.295 167 V C 0.929 176.948 176.094 -0.125 0.000 1.053 167 V CA -0.021 62.207 62.300 -0.120 0.000 0.987 167 V CB 1.775 33.518 31.823 -0.133 0.000 1.006 167 V HN 0.134 nan 8.190 nan 0.000 0.472 168 T N 3.837 118.320 114.554 -0.120 0.000 2.799 168 T HA 0.638 4.988 4.350 0.001 0.000 0.286 168 T C 0.002 174.589 174.700 -0.188 0.000 0.973 168 T CA -0.170 61.844 62.100 -0.143 0.000 1.035 168 T CB 1.302 70.099 68.868 -0.118 0.000 0.932 168 T HN 0.936 nan 8.240 nan 0.000 0.469 169 A N 3.735 126.374 122.820 -0.300 0.000 2.317 169 A HA 0.604 4.925 4.320 0.001 0.000 0.327 169 A C 0.059 177.359 177.584 -0.473 0.000 1.178 169 A CA -0.875 50.899 52.037 -0.439 0.000 0.817 169 A CB 0.529 19.035 19.000 -0.823 0.000 1.189 169 A HN 0.743 nan 8.150 nan 0.000 0.489 170 N N 2.280 120.806 118.700 -0.290 0.000 2.767 170 N HA 0.249 4.989 4.740 0.001 0.000 0.238 170 N C -1.268 174.209 175.510 -0.055 0.000 1.083 170 N CA 0.184 53.133 53.050 -0.167 0.000 0.964 170 N CB 0.356 38.795 38.487 -0.079 0.000 1.252 170 N HN 0.552 nan 8.380 nan 0.000 0.512 171 Y N 0.812 121.108 120.300 -0.007 0.000 2.298 171 Y HA 0.335 4.886 4.550 0.001 0.000 0.329 171 Y C 1.323 177.225 175.900 0.003 0.000 1.293 171 Y CA -1.294 56.817 58.100 0.018 0.000 1.388 171 Y CB 0.227 38.732 38.460 0.075 0.000 1.309 171 Y HN 0.370 nan 8.280 nan 0.000 0.544 175 G N 0.449 109.224 108.800 -0.042 0.000 2.353 175 G HA2 0.478 4.438 3.960 0.001 0.000 0.308 175 G HA3 0.478 4.438 3.960 0.001 0.000 0.308 175 G C -1.138 173.696 174.900 -0.111 0.000 1.418 175 G CA -0.438 44.608 45.100 -0.088 0.000 0.966 175 G HN 0.488 nan 8.290 nan 0.000 0.638 176 A N -0.889 121.858 122.820 -0.123 0.000 2.407 176 A HA 0.662 4.983 4.320 0.001 0.000 0.248 176 A C 0.222 177.700 177.584 -0.176 0.000 1.082 176 A CA -0.009 51.932 52.037 -0.160 0.000 0.785 176 A CB 0.859 19.787 19.000 -0.120 0.000 1.020 176 A HN 1.718 nan 8.150 nan 0.000 0.489 177 V N 4.045 123.830 119.914 -0.215 0.000 2.407 177 V HA 0.360 4.481 4.120 0.001 0.000 0.291 177 V C 0.320 176.338 176.094 -0.126 0.000 1.018 177 V CA -0.503 61.720 62.300 -0.128 0.000 0.842 177 V CB 1.076 32.892 31.823 -0.011 0.000 0.996 177 V HN 1.001 nan 8.190 nan 0.000 0.426 178 R N 2.464 122.917 120.500 -0.078 0.000 2.700 178 R HA 0.635 4.975 4.340 0.001 0.000 0.253 178 R C 1.139 177.400 176.300 -0.065 0.000 1.091 178 R CA -0.112 55.941 56.100 -0.079 0.000 1.104 178 R CB 1.093 31.356 30.300 -0.062 0.000 1.202 178 R HN 0.994 nan 8.270 nan 0.000 0.532 179 G N 0.803 109.556 108.800 -0.078 0.000 2.179 179 G HA2 -0.265 3.695 3.960 0.001 0.000 0.257 179 G HA3 -0.265 3.695 3.960 0.001 0.000 0.257 179 G C 0.031 174.860 174.900 -0.120 0.000 1.010 179 G CA 0.141 45.191 45.100 -0.083 0.000 0.736 179 G HN 0.299 nan 8.290 nan 0.000 0.513 180 L N 0.169 121.303 121.223 -0.149 0.000 2.418 180 L HA 0.509 4.849 4.340 0.001 0.000 0.265 180 L C 0.908 177.566 176.870 -0.355 0.000 1.143 180 L CA -0.355 54.346 54.840 -0.232 0.000 0.809 180 L CB 1.010 42.963 42.059 -0.177 0.000 1.124 180 L HN 0.112 nan 8.230 nan 0.000 0.456 181 T N 1.429 115.589 114.554 -0.656 0.000 2.867 181 T HA 0.254 4.604 4.350 0.001 0.000 0.282 181 T C -0.427 173.810 174.700 -0.772 0.000 1.000 181 T CA -0.454 61.183 62.100 -0.771 0.000 1.042 181 T CB 1.543 69.689 68.868 -1.204 0.000 0.973 181 T HN 0.497 nan 8.240 nan 0.000 0.465 182 Q N 1.505 121.057 119.800 -0.414 0.000 2.293 182 Q HA 0.642 4.982 4.340 0.001 0.000 0.261 182 Q C -0.471 175.472 176.000 -0.094 0.000 0.960 182 Q CA -0.740 54.922 55.803 -0.235 0.000 0.882 182 Q CB 1.248 29.915 28.738 -0.120 0.000 1.275 182 Q HN 0.862 nan 8.270 nan 0.000 0.445 183 G N 2.323 111.137 108.800 0.023 0.000 2.816 183 G HA2 0.504 4.464 3.960 0.001 0.000 0.288 183 G HA3 0.504 4.464 3.960 0.001 0.000 0.288 183 G C -1.172 173.896 174.900 0.279 0.000 1.334 183 G CA -0.788 44.463 45.100 0.252 0.000 0.978 183 G HN 0.807 nan 8.290 nan 0.000 0.493 191 c N 0.718 119.312 118.600 -0.009 0.000 2.480 191 c HA 0.809 5.379 4.570 0.001 0.000 0.344 191 c C 0.673 174.757 174.090 -0.010 0.000 1.380 191 c CA -0.848 55.493 56.329 0.019 0.000 2.386 191 c CB -0.079 42.436 42.510 0.008 0.000 2.210 191 c HN 0.898 nan 8.230 nan 0.000 0.640 192 R N 0.748 121.257 120.500 0.014 0.000 2.347 192 R HA 0.459 4.800 4.340 0.001 0.000 0.304 192 R C 1.250 177.548 176.300 -0.003 0.000 1.072 192 R CA 1.124 57.228 56.100 0.007 0.000 0.980 192 R CB 0.565 30.863 30.300 -0.005 0.000 0.986 192 R HN 1.318 nan 8.270 nan 0.000 0.448 193 G N 2.555 111.354 108.800 -0.002 0.000 2.307 193 G HA2 -0.220 3.740 3.960 0.001 0.000 0.210 193 G HA3 -0.220 3.740 3.960 0.001 0.000 0.210 193 G C 0.562 175.450 174.900 -0.021 0.000 1.005 193 G CA -0.065 45.017 45.100 -0.029 0.000 0.634 193 G HN 0.587 nan 8.290 nan 0.000 0.496 194 D N 1.442 121.848 120.400 0.010 0.000 2.269 194 D HA 0.166 4.806 4.640 0.001 0.000 0.208 194 D C 1.521 177.862 176.300 0.069 0.000 0.963 194 D CA 0.932 54.946 54.000 0.023 0.000 0.864 194 D CB -0.073 40.744 40.800 0.029 0.000 0.936 194 D HN 0.395 nan 8.370 nan 0.000 0.505 195 S N -0.686 115.072 115.700 0.097 0.000 2.561 195 S HA 0.262 4.732 4.470 0.001 0.000 0.294 195 S C 1.605 176.255 174.600 0.084 0.000 1.294 195 S CA 0.781 59.063 58.200 0.136 0.000 1.055 195 S CB 0.842 64.107 63.200 0.109 0.000 0.819 195 S HN 0.469 nan 8.310 nan 0.000 0.503 196 G N 2.034 110.916 108.800 0.137 0.000 2.267 196 G HA2 -0.210 3.750 3.960 0.001 0.000 0.257 196 G HA3 -0.210 3.750 3.960 0.001 0.000 0.257 196 G C 0.461 175.443 174.900 0.136 0.000 0.998 196 G CA 0.026 45.224 45.100 0.164 0.000 0.620 196 G HN 1.170 nan 8.290 nan 0.000 0.529 197 G N 0.385 109.244 108.800 0.099 0.000 2.636 197 G HA2 0.509 4.469 3.960 0.001 0.000 0.246 197 G HA3 0.509 4.469 3.960 0.001 0.000 0.246 197 G C 0.555 175.450 174.900 -0.008 0.000 1.216 197 G CA 0.802 45.897 45.100 -0.008 0.000 0.854 197 G HN 1.130 nan 8.290 nan 0.000 0.572 198 S N -0.541 115.027 115.700 -0.221 0.000 2.572 198 S HA 0.218 4.689 4.470 0.001 0.000 0.279 198 S C -1.062 173.519 174.600 -0.032 0.000 1.341 198 S CA 0.084 58.109 58.200 -0.291 0.000 1.043 198 S CB 0.757 63.647 63.200 -0.517 0.000 0.887 198 S HN 0.499 nan 8.310 nan 0.000 0.516 199 W N 1.888 123.183 121.300 -0.009 0.000 2.538 199 W HA 0.733 5.394 4.660 0.000 0.000 0.322 199 W C -0.333 176.173 176.519 -0.022 0.000 1.028 199 W CA -0.465 56.762 57.345 -0.196 0.000 1.228 199 W CB 1.037 30.093 29.460 -0.673 0.000 1.356 199 W HN 0.557 nan 8.180 nan 0.000 0.452 200 I N 2.767 123.423 120.570 0.143 0.000 2.913 200 I HA 0.490 4.660 4.170 0.001 0.000 0.302 200 I C 0.101 176.279 176.117 0.101 0.000 1.246 200 I CA -0.652 60.745 61.300 0.161 0.000 1.010 200 I CB 2.036 40.192 38.000 0.261 0.000 1.259 200 I HN 0.350 nan 8.210 nan 0.000 0.434 201 T N 1.199 115.810 114.554 0.096 0.000 2.899 201 T HA 0.203 4.553 4.350 0.001 0.000 0.284 201 T C 1.222 175.982 174.700 0.100 0.000 1.004 201 T CA 0.058 62.209 62.100 0.086 0.000 1.043 201 T CB 1.448 70.360 68.868 0.073 0.000 1.013 201 T HN 0.732 nan 8.240 nan 0.000 0.518 202 S N 0.767 116.525 115.700 0.097 0.000 2.442 202 S HA 0.088 4.559 4.470 0.001 0.000 0.236 202 S C 1.223 175.870 174.600 0.078 0.000 1.007 202 S CA 0.151 58.413 58.200 0.105 0.000 0.965 202 S CB -0.915 62.339 63.200 0.090 0.000 0.773 202 S HN 1.151 nan 8.310 nan 0.000 0.504 208 Q N 1.286 121.104 119.800 0.031 0.000 2.331 208 Q HA 0.617 4.957 4.340 0.001 0.000 0.257 208 Q C 0.230 176.217 176.000 -0.022 0.000 0.957 208 Q CA -0.257 55.542 55.803 -0.006 0.000 0.923 208 Q CB 1.821 30.562 28.738 0.006 0.000 1.212 208 Q HN 0.386 nan 8.270 nan 0.000 0.443 209 A N 3.307 126.046 122.820 -0.136 0.000 2.492 209 A HA 0.102 4.422 4.320 0.001 0.000 0.254 209 A C 0.826 178.306 177.584 -0.174 0.000 1.091 209 A CA -0.043 51.812 52.037 -0.303 0.000 0.768 209 A CB 0.356 18.821 19.000 -0.891 0.000 1.028 209 A HN 0.609 nan 8.150 nan 0.000 0.498 210 Q N 1.616 121.398 119.800 -0.031 0.000 2.390 210 Q HA 0.295 4.636 4.340 0.001 0.000 0.216 210 Q C 0.928 176.989 176.000 0.100 0.000 0.916 210 Q CA 1.189 56.999 55.803 0.012 0.000 0.911 210 Q CB 0.659 29.327 28.738 -0.115 0.000 1.035 210 Q HN 1.101 nan 8.270 nan 0.000 0.541 211 G N 0.008 108.881 108.800 0.121 0.000 2.325 211 G HA2 0.380 4.341 3.960 0.001 0.000 0.295 211 G HA3 0.380 4.341 3.960 0.001 0.000 0.295 211 G C -1.663 173.489 174.900 0.421 0.000 1.274 211 G CA -0.177 45.112 45.100 0.315 0.000 0.857 211 G HN 0.148 nan 8.290 nan 0.000 0.499 212 V N -2.760 117.400 119.914 0.409 0.000 2.735 212 V HA 0.837 4.958 4.120 0.001 0.000 0.310 212 V C 0.279 176.619 176.094 0.411 0.000 1.061 212 V CA -0.965 61.574 62.300 0.398 0.000 0.913 212 V CB 1.649 33.669 31.823 0.328 0.000 1.005 212 V HN 1.202 nan 8.190 nan 0.000 0.428 213 M N 3.665 123.562 119.600 0.496 0.000 2.284 213 M HA 0.219 4.699 4.480 0.001 0.000 0.351 213 M C 1.038 177.569 176.300 0.385 0.000 1.443 213 M CA 1.332 56.948 55.300 0.528 0.000 1.031 213 M CB 0.835 33.733 32.600 0.498 0.000 1.893 213 M HN 1.091 nan 8.290 nan 0.000 0.456 214 S N 2.684 118.611 115.700 0.379 0.000 2.694 214 S HA 0.706 5.176 4.470 0.001 0.000 0.225 214 S C 0.468 175.281 174.600 0.355 0.000 1.012 214 S CA 0.398 58.843 58.200 0.409 0.000 0.896 214 S CB 0.042 63.487 63.200 0.409 0.000 0.838 214 S HN 0.983 nan 8.310 nan 0.000 0.604 215 G N -1.749 107.250 108.800 0.331 0.000 2.427 215 G HA2 0.502 4.462 3.960 0.001 0.000 0.306 215 G HA3 0.502 4.462 3.960 0.001 0.000 0.306 215 G C 0.148 175.204 174.900 0.260 0.000 1.280 215 G CA 0.062 45.307 45.100 0.242 0.000 0.837 215 G HN 1.158 nan 8.290 nan 0.000 0.482 216 G N -1.643 107.294 108.800 0.228 0.000 4.444 216 G HA2 0.356 4.316 3.960 0.001 0.000 0.158 216 G HA3 0.356 4.316 3.960 0.001 0.000 0.158 216 G C 1.488 176.468 174.900 0.133 0.000 1.789 216 G CA 1.160 46.366 45.100 0.176 0.000 0.886 216 G HN 1.959 nan 8.290 nan 0.000 0.284 217 G N 1.278 110.082 108.800 0.007 0.000 2.615 217 G HA2 0.273 4.233 3.960 0.001 0.000 0.213 217 G HA3 0.273 4.233 3.960 0.001 0.000 0.213 217 G C 0.535 175.442 174.900 0.012 0.000 1.135 217 G CA 1.684 46.788 45.100 0.007 0.000 0.772 217 G HN 1.106 nan 8.290 nan 0.000 0.542 218 N N -1.770 116.940 118.700 0.015 0.000 3.157 218 N HA 0.343 5.083 4.740 0.001 0.000 0.291 218 N C -0.243 175.284 175.510 0.028 0.000 1.515 218 N CA -0.669 52.395 53.050 0.022 0.000 0.807 218 N CB 0.455 38.950 38.487 0.012 0.000 1.672 218 N HN -0.077 nan 8.380 nan 0.000 0.592 219 N N -1.577 117.144 118.700 0.035 0.000 2.291 219 N HA 0.148 4.888 4.740 0.001 0.000 0.244 219 N C -1.132 174.396 175.510 0.030 0.000 1.216 219 N CA -0.470 52.603 53.050 0.039 0.000 0.879 219 N CB -0.555 37.966 38.487 0.057 0.000 1.167 219 N HN 0.500 nan 8.380 nan 0.000 0.515 220 c N 1.119 119.731 118.600 0.019 0.000 2.459 220 c HA 0.669 5.239 4.570 0.001 0.000 0.358 220 c C 1.499 175.595 174.090 0.011 0.000 1.162 220 c CA -0.115 56.220 56.329 0.011 0.000 1.559 220 c CB -1.407 41.103 42.510 0.000 0.000 2.132 220 c HN 0.650 nan 8.230 nan 0.000 0.536 221 A N 2.407 125.245 122.820 0.030 0.000 1.977 221 A HA 0.096 4.416 4.320 0.001 0.000 0.197 221 A C 2.048 179.658 177.584 0.042 0.000 1.554 221 A CA 0.654 52.715 52.037 0.040 0.000 1.037 221 A CB -0.667 18.356 19.000 0.038 0.000 1.083 221 A HN 0.742 nan 8.150 nan 0.000 0.471 222 S N 0.178 115.899 115.700 0.034 0.000 2.442 222 S HA -0.184 4.287 4.470 0.001 0.000 0.236 222 S C 1.464 176.083 174.600 0.031 0.000 1.007 222 S CA 1.551 59.770 58.200 0.031 0.000 0.965 222 S CB -0.335 62.879 63.200 0.024 0.000 0.773 222 S HN 0.615 nan 8.310 nan 0.000 0.504 223 Q N 0.107 119.926 119.800 0.032 0.000 2.282 223 Q HA 0.267 4.607 4.340 0.001 0.000 0.206 223 Q C -0.019 176.005 176.000 0.040 0.000 0.878 223 Q CA -0.199 55.623 55.803 0.031 0.000 0.944 223 Q CB 0.468 29.223 28.738 0.027 0.000 1.100 223 Q HN 0.503 nan 8.270 nan 0.000 0.509 224 R N 0.561 121.092 120.500 0.051 0.000 2.410 224 R HA 0.329 4.669 4.340 0.001 0.000 0.288 224 R C -0.312 176.033 176.300 0.076 0.000 1.051 224 R CA -0.037 56.104 56.100 0.068 0.000 1.021 224 R CB 1.314 31.665 30.300 0.084 0.000 1.032 224 R HN -0.153 nan 8.270 nan 0.000 0.481 225 S N 1.305 117.054 115.700 0.082 0.000 2.745 225 S HA 0.273 4.743 4.470 0.001 0.000 0.283 225 S C -1.141 173.528 174.600 0.115 0.000 1.170 225 S CA -0.604 57.641 58.200 0.075 0.000 1.119 225 S CB 0.777 64.005 63.200 0.048 0.000 1.035 225 S HN 0.515 nan 8.310 nan 0.000 0.483 226 S N 5.575 121.370 115.700 0.159 0.000 2.498 226 S HA 0.524 4.994 4.470 0.001 0.000 0.324 226 S C -0.480 174.207 174.600 0.145 0.000 1.071 226 S CA -0.640 57.715 58.200 0.259 0.000 1.113 226 S CB 0.534 64.006 63.200 0.454 0.000 0.976 226 S HN 0.714 nan 8.310 nan 0.000 0.462 227 L N 4.441 125.724 121.223 0.101 0.000 2.309 227 L HA 0.717 5.057 4.340 0.001 0.000 0.282 227 L C -0.514 176.329 176.870 -0.045 0.000 1.036 227 L CA -0.930 53.868 54.840 -0.070 0.000 0.806 227 L CB 0.775 42.834 42.059 0.001 0.000 1.220 227 L HN 0.635 nan 8.230 nan 0.000 0.429 228 F N -0.343 119.389 119.950 -0.363 0.000 2.577 228 F HA 0.695 5.222 4.527 0.001 0.000 0.318 228 F C -0.379 175.335 175.800 -0.144 0.000 1.065 228 F CA -1.372 56.417 58.000 -0.352 0.000 0.929 228 F CB 1.318 39.711 39.000 -1.013 0.000 1.237 228 F HN 0.357 nan 8.300 nan 0.000 0.468 229 E N 2.324 122.654 120.200 0.216 0.000 2.229 229 E HA 0.314 4.665 4.350 0.001 0.000 0.283 229 E C -0.576 176.194 176.600 0.284 0.000 1.030 229 E CA -0.362 56.143 56.400 0.176 0.000 0.836 229 E CB 0.696 30.535 29.700 0.231 0.000 1.068 229 E HN 0.658 nan 8.360 nan 0.000 0.401 230 R N 3.530 124.132 120.500 0.169 0.000 2.585 230 R HA -0.022 4.318 4.340 0.001 0.000 0.275 230 R C 0.955 177.368 176.300 0.189 0.000 1.018 230 R CA -0.204 56.022 56.100 0.209 0.000 1.072 230 R CB 0.307 30.659 30.300 0.088 0.000 0.953 230 R HN 0.609 nan 8.270 nan 0.000 0.419 231 L N 3.521 124.849 121.223 0.175 0.000 2.109 231 L HA -0.152 4.189 4.340 0.001 0.000 0.207 231 L C 1.847 178.753 176.870 0.060 0.000 1.086 231 L CA 1.708 56.619 54.840 0.118 0.000 0.760 231 L CB -0.328 41.746 42.059 0.025 0.000 0.910 231 L HN 0.627 nan 8.230 nan 0.000 0.437 232 Q N 0.270 120.092 119.800 0.035 0.000 2.029 232 Q HA -0.214 4.126 4.340 0.001 0.000 0.209 232 Q C -0.431 175.566 176.000 -0.004 0.000 0.999 232 Q CA 2.689 58.495 55.803 0.006 0.000 0.857 232 Q CB -1.533 27.205 28.738 0.001 0.000 0.926 232 Q HN 0.470 nan 8.270 nan 0.000 0.415 233 P HA -0.138 nan 4.420 nan 0.000 0.220 233 P C 0.630 177.899 177.300 -0.051 0.000 1.148 233 P CA 1.211 64.295 63.100 -0.027 0.000 0.803 233 P CB -0.216 31.475 31.700 -0.015 0.000 0.782 234 I N 1.188 121.764 120.570 0.010 0.000 3.472 234 I HA -0.121 4.049 4.170 0.001 0.000 0.313 234 I C 1.952 178.069 176.117 0.001 0.000 1.173 234 I CA 0.591 61.911 61.300 0.034 0.000 1.198 234 I CB -1.345 36.770 38.000 0.191 0.000 0.992 234 I HN 0.012 nan 8.210 nan 0.000 0.538 235 S N 0.795 116.450 115.700 -0.075 0.000 2.836 235 S HA -0.504 3.966 4.470 0.001 0.000 0.365 235 S C 1.847 176.371 174.600 -0.126 0.000 1.509 235 S CA 2.475 60.624 58.200 -0.084 0.000 1.072 235 S CB -0.877 62.285 63.200 -0.064 0.000 1.037 235 S HN 0.753 nan 8.310 nan 0.000 0.461 236 Q N 0.054 119.728 119.800 -0.210 0.000 2.096 236 Q HA -0.146 4.194 4.340 0.001 0.000 0.204 236 Q C 1.442 177.223 176.000 -0.365 0.000 0.982 236 Q CA 2.017 57.606 55.803 -0.356 0.000 0.850 236 Q CB -0.194 28.197 28.738 -0.578 0.000 0.901 236 Q HN 0.904 nan 8.270 nan 0.000 0.422 237 Y N -1.085 119.173 120.300 -0.071 0.000 2.457 237 Y HA 0.339 4.890 4.550 0.001 0.000 0.263 237 Y C 1.217 176.978 175.900 -0.231 0.000 1.164 237 Y CA 0.205 58.208 58.100 -0.162 0.000 1.274 237 Y CB 0.540 38.811 38.460 -0.316 0.000 1.097 237 Y HN 0.266 nan 8.280 nan 0.000 0.523 238 G N 0.946 109.704 108.800 -0.070 0.000 2.221 238 G HA2 -0.279 3.682 3.960 0.001 0.000 0.265 238 G HA3 -0.279 3.682 3.960 0.001 0.000 0.265 238 G C -0.169 174.640 174.900 -0.151 0.000 1.041 238 G CA 0.078 45.124 45.100 -0.090 0.000 0.807 238 G HN 0.298 nan 8.290 nan 0.000 0.502 239 L N -0.034 121.086 121.223 -0.171 0.000 2.379 239 L HA 0.712 5.053 4.340 0.001 0.000 0.269 239 L C 0.590 177.390 176.870 -0.117 0.000 1.084 239 L CA -0.724 53.992 54.840 -0.206 0.000 0.802 239 L CB 1.825 43.743 42.059 -0.236 0.000 1.175 239 L HN 0.122 nan 8.230 nan 0.000 0.448 240 S N 1.625 117.265 115.700 -0.100 0.000 2.482 240 S HA 0.494 4.964 4.470 0.001 0.000 0.303 240 S C -0.624 173.953 174.600 -0.039 0.000 1.091 240 S CA -0.546 57.618 58.200 -0.061 0.000 1.057 240 S CB 1.803 64.973 63.200 -0.050 0.000 1.031 240 S HN 0.312 nan 8.310 nan 0.000 0.485 241 L N 3.861 125.064 121.223 -0.034 0.000 2.439 241 L HA 0.393 4.733 4.340 0.001 0.000 0.269 241 L C -0.524 176.347 176.870 0.001 0.000 1.179 241 L CA 0.153 54.984 54.840 -0.014 0.000 0.828 241 L CB 0.697 42.718 42.059 -0.063 0.000 1.106 241 L HN 0.435 nan 8.230 nan 0.000 0.467 242 V N 4.109 124.042 119.914 0.033 0.000 2.455 242 V HA 0.388 4.508 4.120 0.001 0.000 0.273 242 V C 0.467 176.576 176.094 0.026 0.000 1.045 242 V CA 0.011 62.328 62.300 0.029 0.000 0.976 242 V CB 0.677 32.528 31.823 0.047 0.000 0.993 242 V HN 0.990 nan 8.190 nan 0.000 0.475 243 T N 2.301 116.861 114.554 0.009 0.000 2.930 243 T HA 0.902 5.252 4.350 0.001 0.000 0.290 243 T C -0.057 174.645 174.700 0.003 0.000 1.052 243 T CA -0.243 61.861 62.100 0.007 0.000 1.017 243 T CB 2.201 71.065 68.868 -0.007 0.000 1.137 243 T HN 0.868 nan 8.240 nan 0.000 0.511 244 G N 0.000 108.803 108.800 0.004 0.000 5.446 244 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 244 G HA3 0.000 3.960 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