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 1p03_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 0.000 175.494 175.510 -0.026 0.000 1.280 15 N CA 0.000 53.039 53.050 -0.018 0.000 0.885 15 N CB 0.000 38.472 38.487 -0.025 0.000 1.341 16 I N 2.252 122.805 120.570 -0.027 0.000 2.297 16 I HA 0.434 4.604 4.170 0.001 0.000 0.291 16 I C 0.003 176.085 176.117 -0.057 0.000 1.033 16 I CA -0.567 60.700 61.300 -0.055 0.000 1.253 16 I CB 0.607 38.602 38.000 -0.008 0.000 1.396 16 I HN 0.155 nan 8.210 nan 0.000 0.476 17 V N 4.777 124.645 119.914 -0.076 0.000 2.735 17 V HA 0.602 4.722 4.120 0.001 0.000 0.310 17 V C 0.699 176.738 176.094 -0.090 0.000 1.061 17 V CA -0.874 61.404 62.300 -0.036 0.000 0.913 17 V CB 2.204 34.051 31.823 0.039 0.000 1.005 17 V HN 0.883 nan 8.190 nan 0.000 0.428 18 G N 1.691 110.439 108.800 -0.086 0.000 2.432 18 G HA2 0.508 4.468 3.960 0.001 0.000 0.239 18 G HA3 0.508 4.468 3.960 0.001 0.000 0.239 18 G C 0.438 175.256 174.900 -0.137 0.000 1.291 18 G CA 0.883 45.858 45.100 -0.208 0.000 0.863 18 G HN 1.747 nan 8.290 nan 0.000 0.560 30 E N 2.343 122.538 120.200 -0.008 0.000 2.366 30 E HA 0.487 4.837 4.350 0.001 0.000 0.266 30 E C -1.804 174.848 176.600 0.087 0.000 1.051 30 E CA -0.372 56.030 56.400 0.004 0.000 0.884 30 E CB 1.122 30.810 29.700 -0.021 0.000 1.006 30 E HN 0.581 nan 8.360 nan 0.000 0.417 31 Y N 0.092 120.374 120.300 -0.030 0.000 2.571 31 Y HA 0.519 5.069 4.550 -0.000 0.000 0.341 31 Y C -1.200 174.730 175.900 0.050 0.000 1.076 31 Y CA -1.042 57.068 58.100 0.015 0.000 1.029 31 Y CB 0.984 39.466 38.460 0.036 0.000 1.308 31 Y HN 0.414 nan 8.280 nan 0.000 0.461 32 S N 2.141 117.863 115.700 0.036 0.000 2.621 32 S HA 0.835 5.306 4.470 0.001 0.000 0.302 32 S C -1.238 173.408 174.600 0.077 0.000 1.093 32 S CA -0.673 57.492 58.200 -0.057 0.000 1.017 32 S CB 1.734 64.929 63.200 -0.010 0.000 1.077 32 S HN 0.579 nan 8.310 nan 0.000 0.517 33 I N 2.114 122.688 120.570 0.006 0.000 2.406 33 I HA 0.430 4.601 4.170 0.001 0.000 0.290 33 I C -0.156 175.968 176.117 0.011 0.000 0.999 33 I CA -0.292 61.051 61.300 0.072 0.000 1.124 33 I CB 0.912 38.904 38.000 -0.014 0.000 1.289 33 I HN 0.700 nan 8.210 nan 0.000 0.441 34 N N 4.786 123.505 118.700 0.031 0.000 2.716 34 N HA -0.255 4.485 4.740 0.001 0.000 0.250 34 N C -0.029 175.481 175.510 0.000 0.000 1.033 34 N CA 0.772 53.826 53.050 0.006 0.000 0.727 34 N CB -1.154 37.318 38.487 -0.025 0.000 0.950 34 N HN 0.797 nan 8.380 nan 0.000 0.541 40 S N 0.461 116.119 115.700 -0.070 0.000 2.593 40 S HA 0.629 5.099 4.470 0.001 0.000 0.269 40 S C -0.344 174.174 174.600 -0.137 0.000 1.334 40 S CA 0.127 58.271 58.200 -0.094 0.000 1.015 40 S CB 0.428 63.563 63.200 -0.109 0.000 0.912 40 S HN 0.444 nan 8.310 nan 0.000 0.541 41 L N 1.004 122.133 121.223 -0.158 0.000 2.362 41 L HA 0.648 4.989 4.340 0.001 0.000 0.271 41 L C -0.546 176.155 176.870 -0.283 0.000 1.002 41 L CA -0.643 54.059 54.840 -0.229 0.000 0.818 41 L CB 1.709 43.681 42.059 -0.145 0.000 1.298 41 L HN 0.654 nan 8.230 nan 0.000 0.420 42 c N -0.140 118.165 118.600 -0.491 0.000 3.336 42 c HA 0.707 5.278 4.570 0.001 0.000 0.352 42 c C -0.153 173.792 174.090 -0.243 0.000 1.567 42 c CA -0.437 55.678 56.329 -0.357 0.000 1.328 42 c CB 2.631 44.941 42.510 -0.333 0.000 1.922 42 c HN 0.841 nan 8.230 nan 0.000 0.439 43 S N 0.030 115.744 115.700 0.024 0.000 2.568 43 S HA 0.626 5.097 4.470 0.001 0.000 0.302 43 S C -0.755 173.957 174.600 0.187 0.000 1.082 43 S CA -0.469 57.784 58.200 0.088 0.000 1.009 43 S CB 1.523 64.727 63.200 0.007 0.000 1.069 43 S HN 0.506 nan 8.310 nan 0.000 0.500 44 V N 2.574 122.461 119.914 -0.045 0.000 2.715 44 V HA 0.313 4.433 4.120 0.001 0.000 0.299 44 V C 1.389 177.332 176.094 -0.252 0.000 1.054 44 V CA 0.537 62.594 62.300 -0.404 0.000 1.077 44 V CB 0.923 32.308 31.823 -0.730 0.000 0.972 44 V HN 1.119 nan 8.190 nan 0.000 0.484 45 G N 3.548 112.246 108.800 -0.170 0.000 2.655 45 G HA2 0.198 4.158 3.960 0.001 0.000 0.217 45 G HA3 0.198 4.158 3.960 0.001 0.000 0.217 45 G C -0.267 174.145 174.900 -0.814 0.000 1.279 45 G CA 0.239 45.130 45.100 -0.349 0.000 0.870 45 G HN 0.472 nan 8.290 nan 0.000 0.560 46 F N -0.052 119.971 119.950 0.122 0.000 2.581 46 F HA 0.565 5.093 4.527 0.001 0.000 0.311 46 F C 0.270 176.146 175.800 0.126 0.000 1.113 46 F CA -0.873 57.185 58.000 0.097 0.000 0.935 46 F CB 2.105 41.158 39.000 0.088 0.000 1.232 46 F HN 0.008 nan 8.300 nan 0.000 0.445 47 S N 0.719 116.582 115.700 0.271 0.000 2.596 47 S HA 0.328 4.798 4.470 0.001 0.000 0.260 47 S C 1.290 175.996 174.600 0.177 0.000 1.336 47 S CA 0.074 58.395 58.200 0.203 0.000 0.993 47 S CB 1.017 64.293 63.200 0.128 0.000 0.923 47 S HN 0.824 nan 8.310 nan 0.000 0.567 48 A N 1.089 123.912 122.820 0.004 0.000 2.255 48 A HA -0.033 4.287 4.320 0.001 0.000 0.218 48 A C 0.988 178.588 177.584 0.025 0.000 1.175 48 A CA 1.059 53.103 52.037 0.012 0.000 0.682 48 A CB -0.921 18.088 19.000 0.014 0.000 0.784 48 A HN 0.645 nan 8.150 nan 0.000 0.482 49 T N 1.344 115.921 114.554 0.038 0.000 2.817 49 T HA 0.365 4.716 4.350 0.001 0.000 0.293 49 T C 0.052 174.801 174.700 0.082 0.000 0.964 49 T CA -0.232 61.917 62.100 0.081 0.000 1.085 49 T CB 1.031 69.997 68.868 0.163 0.000 0.921 49 T HN 0.370 nan 8.240 nan 0.000 0.502 50 K N 1.489 121.943 120.400 0.090 0.000 2.118 50 K HA 0.707 5.027 4.320 0.001 0.000 0.267 50 K C 0.390 177.081 176.600 0.152 0.000 0.991 50 K CA -0.766 55.574 56.287 0.089 0.000 0.916 50 K CB 1.531 34.069 32.500 0.063 0.000 1.041 50 K HN 0.782 nan 8.250 nan 0.000 0.455 51 G N 1.134 110.029 108.800 0.158 0.000 2.550 51 G HA2 0.586 4.546 3.960 0.001 0.000 0.293 51 G HA3 0.586 4.546 3.960 0.001 0.000 0.293 51 G C -1.883 173.128 174.900 0.187 0.000 1.402 51 G CA -0.872 44.339 45.100 0.185 0.000 0.784 51 G HN 0.487 nan 8.290 nan 0.000 0.482 52 F N -0.582 119.409 119.950 0.067 0.000 2.599 52 F HA 0.794 5.321 4.527 -0.000 0.000 0.311 52 F C -0.290 175.537 175.800 0.044 0.000 1.076 52 F CA -1.684 56.325 58.000 0.014 0.000 0.937 52 F CB 1.506 40.455 39.000 -0.085 0.000 1.282 52 F HN 0.625 nan 8.300 nan 0.000 0.460 53 V N -0.047 120.079 119.914 0.353 0.000 2.539 53 V HA 0.889 5.009 4.120 0.001 0.000 0.292 53 V C -0.281 176.025 176.094 0.354 0.000 1.045 53 V CA 0.097 62.575 62.300 0.297 0.000 0.945 53 V CB 0.824 32.845 31.823 0.330 0.000 0.993 53 V HN 1.204 nan 8.190 nan 0.000 0.464 54 T N 1.881 116.597 114.554 0.271 0.000 2.626 54 T HA 0.734 5.084 4.350 0.001 0.000 0.299 54 T C -0.542 174.310 174.700 0.252 0.000 1.181 54 T CA 0.040 62.314 62.100 0.290 0.000 1.053 54 T CB 1.573 70.668 68.868 0.378 0.000 1.566 54 T HN 1.498 nan 8.240 nan 0.000 0.486 55 A N 0.109 123.052 122.820 0.206 0.000 2.331 55 A HA 0.601 4.921 4.320 0.001 0.000 0.283 55 A C 1.458 179.103 177.584 0.102 0.000 1.142 55 A CA 0.300 52.399 52.037 0.102 0.000 0.812 55 A CB 0.228 19.150 19.000 -0.130 0.000 1.074 55 A HN 1.006 nan 8.150 nan 0.000 0.497 56 G N 0.733 109.638 108.800 0.176 0.000 2.432 56 G HA2 -0.229 3.731 3.960 0.001 0.000 0.219 56 G HA3 -0.229 3.731 3.960 0.001 0.000 0.219 56 G C 1.252 176.145 174.900 -0.011 0.000 1.135 56 G CA 1.204 46.434 45.100 0.217 0.000 0.767 56 G HN 1.046 nan 8.290 nan 0.000 0.550 57 H N -0.609 118.252 119.070 -0.348 0.000 2.521 57 H HA -0.008 4.548 4.556 0.001 0.000 0.286 57 H C 2.013 177.107 175.328 -0.391 0.000 1.034 57 H CA 1.078 56.590 56.048 -0.893 0.000 1.278 57 H CB -0.806 27.946 29.762 -1.684 0.000 1.386 57 H HN 0.296 nan 8.280 nan 0.000 0.567 58 c N 1.124 119.441 118.600 -0.471 0.000 2.432 58 c HA 0.276 4.847 4.570 0.001 0.000 0.280 58 c C 1.707 175.583 174.090 -0.357 0.000 1.353 58 c CA 0.692 56.853 56.329 -0.280 0.000 1.766 58 c CB -0.759 41.768 42.510 0.027 0.000 1.924 58 c HN 0.837 nan 8.230 nan 0.000 0.509 63 V N 2.222 122.120 119.914 -0.027 0.000 2.814 63 V HA 0.182 4.303 4.120 0.001 0.000 0.307 63 V C 0.596 176.686 176.094 -0.007 0.000 1.089 63 V CA 0.693 63.000 62.300 0.012 0.000 1.212 63 V CB -0.778 31.048 31.823 0.004 0.000 0.912 63 V HN 1.132 nan 8.190 nan 0.000 0.497 64 N N 1.837 120.539 118.700 0.004 0.000 2.454 64 N HA -0.125 4.616 4.740 0.001 0.000 0.280 64 N C -0.712 174.806 175.510 0.013 0.000 1.515 64 N CA 0.433 53.478 53.050 -0.008 0.000 0.892 64 N CB -0.489 37.986 38.487 -0.021 0.000 0.892 64 N HN 0.781 nan 8.380 nan 0.000 0.475 65 T N 0.751 115.362 114.554 0.095 0.000 2.879 65 T HA 0.729 5.080 4.350 0.001 0.000 0.290 65 T C -0.208 174.607 174.700 0.192 0.000 0.993 65 T CA -0.411 61.758 62.100 0.115 0.000 0.975 65 T CB 1.761 70.667 68.868 0.063 0.000 0.981 65 T HN 0.592 nan 8.240 nan 0.000 0.439 66 A N 3.754 126.699 122.820 0.208 0.000 2.312 66 A HA 0.887 5.207 4.320 0.001 0.000 0.326 66 A C 0.098 177.817 177.584 0.225 0.000 1.172 66 A CA -0.667 51.563 52.037 0.321 0.000 0.821 66 A CB 0.829 19.962 19.000 0.223 0.000 1.166 66 A HN 0.829 nan 8.150 nan 0.000 0.493 81 G N 3.988 112.813 108.800 0.043 0.000 2.314 81 G HA2 0.051 4.012 3.960 0.001 0.000 0.292 81 G HA3 0.051 4.012 3.960 0.001 0.000 0.292 81 G C 1.068 175.984 174.900 0.027 0.000 1.059 81 G CA 0.771 45.887 45.100 0.027 0.000 0.982 81 G HN 2.020 nan 8.290 nan 0.000 0.505 82 G N -2.032 106.787 108.800 0.033 0.000 2.189 82 G HA2 0.135 4.095 3.960 0.001 0.000 0.267 82 G HA3 0.135 4.095 3.960 0.001 0.000 0.267 82 G C 0.738 175.658 174.900 0.032 0.000 0.975 82 G CA 1.453 46.570 45.100 0.030 0.000 0.644 82 G HN 2.405 nan 8.290 nan 0.000 0.537 83 A N -0.213 122.629 122.820 0.037 0.000 2.317 83 A HA 0.782 5.102 4.320 0.001 0.000 0.327 83 A C 0.372 177.984 177.584 0.047 0.000 1.178 83 A CA -0.129 51.929 52.037 0.035 0.000 0.817 83 A CB 1.721 20.738 19.000 0.029 0.000 1.189 83 A HN 1.099 nan 8.150 nan 0.000 0.489 84 V N 3.127 123.065 119.914 0.040 0.000 2.529 84 V HA 0.132 4.252 4.120 0.001 0.000 0.292 84 V C 1.408 177.526 176.094 0.039 0.000 1.028 84 V CA 0.980 63.306 62.300 0.044 0.000 1.074 84 V CB 0.815 32.656 31.823 0.030 0.000 0.958 84 V HN 1.062 nan 8.190 nan 0.000 0.481 85 V N 1.881 121.824 119.914 0.048 0.000 3.484 85 V HA 0.817 4.937 4.120 0.001 0.000 0.252 85 V C 0.686 176.782 176.094 0.003 0.000 1.282 85 V CA 0.979 63.304 62.300 0.040 0.000 1.104 85 V CB 0.225 32.093 31.823 0.074 0.000 0.868 85 V HN 1.113 nan 8.190 nan 0.000 0.457 86 G N 0.296 109.085 108.800 -0.019 0.000 2.325 86 G HA2 0.519 4.480 3.960 0.001 0.000 0.295 86 G HA3 0.519 4.480 3.960 0.001 0.000 0.295 86 G C -0.733 174.105 174.900 -0.104 0.000 1.274 86 G CA 0.294 45.338 45.100 -0.093 0.000 0.857 86 G HN 0.975 nan 8.290 nan 0.000 0.499 87 T N -2.294 112.146 114.554 -0.190 0.000 2.864 87 T HA 0.662 5.012 4.350 0.001 0.000 0.299 87 T C -0.969 173.568 174.700 -0.271 0.000 1.166 87 T CA -0.719 61.312 62.100 -0.115 0.000 1.007 87 T CB 1.813 70.636 68.868 -0.075 0.000 1.219 87 T HN 0.552 nan 8.240 nan 0.000 0.506 88 F N 1.498 121.277 119.950 -0.285 0.000 2.541 88 F HA 0.472 4.999 4.527 -0.000 0.000 0.378 88 F C 1.525 177.047 175.800 -0.464 0.000 1.068 88 F CA -0.133 57.649 58.000 -0.364 0.000 1.199 88 F CB 0.554 39.423 39.000 -0.217 0.000 1.091 88 F HN 0.918 nan 8.300 nan 0.000 0.555 89 A N 3.247 125.630 122.820 -0.728 0.000 1.997 89 A HA 0.655 4.975 4.320 0.001 0.000 0.212 89 A C 0.760 178.047 177.584 -0.495 0.000 1.178 89 A CA 0.908 52.489 52.037 -0.761 0.000 0.698 89 A CB -0.073 18.002 19.000 -1.543 0.000 0.842 89 A HN 0.788 nan 8.150 nan 0.000 0.458 90 A N -0.897 121.620 122.820 -0.505 0.000 2.612 90 A HA 0.738 5.059 4.320 0.001 0.000 0.293 90 A C -0.684 176.874 177.584 -0.043 0.000 1.075 90 A CA -0.375 51.547 52.037 -0.192 0.000 0.680 90 A CB 1.045 19.907 19.000 -0.230 0.000 1.279 90 A HN 0.892 nan 8.150 nan 0.000 0.411 100 G N 0.406 109.106 108.800 -0.166 0.000 4.890 100 G HA2 -0.203 3.757 3.960 0.001 0.000 0.221 100 G HA3 -0.203 3.757 3.960 0.001 0.000 0.221 100 G C 0.216 175.111 174.900 -0.007 0.000 1.472 100 G CA 0.606 45.666 45.100 -0.066 0.000 0.962 100 G HN 0.888 nan 8.290 nan 0.000 0.671 101 N N 0.853 119.587 118.700 0.057 0.000 2.906 101 N HA 0.593 5.333 4.740 0.001 0.000 0.327 101 N C -1.537 174.142 175.510 0.281 0.000 1.344 101 N CA -0.170 52.960 53.050 0.133 0.000 0.823 101 N CB 1.435 40.002 38.487 0.133 0.000 1.351 101 N HN 0.329 nan 8.380 nan 0.000 0.604 102 D N 0.286 120.891 120.400 0.342 0.000 2.586 102 D HA 0.195 4.836 4.640 0.001 0.000 0.254 102 D C -1.128 175.393 176.300 0.368 0.000 1.248 102 D CA -0.313 53.986 54.000 0.499 0.000 0.843 102 D CB 0.399 41.551 40.800 0.586 0.000 1.332 102 D HN 0.546 nan 8.370 nan 0.000 0.523 103 R N 0.490 121.204 120.500 0.356 0.000 2.774 103 R HA 0.967 5.308 4.340 0.001 0.000 0.272 103 R C -1.479 175.041 176.300 0.367 0.000 1.000 103 R CA -1.133 55.175 56.100 0.347 0.000 0.906 103 R CB 1.717 32.228 30.300 0.352 0.000 1.227 103 R HN 0.080 nan 8.270 nan 0.000 0.468 104 A N 1.326 124.345 122.820 0.332 0.000 2.586 104 A HA 0.683 5.003 4.320 0.001 0.000 0.290 104 A C -2.190 175.456 177.584 0.103 0.000 1.086 104 A CA -0.757 51.409 52.037 0.215 0.000 0.665 104 A CB 1.632 20.799 19.000 0.278 0.000 1.279 104 A HN 0.844 nan 8.150 nan 0.000 0.423 105 W N 0.602 121.679 121.300 -0.372 0.000 3.138 105 W HA 0.683 5.344 4.660 0.002 0.000 0.331 105 W C -2.417 173.676 176.519 -0.709 0.000 1.166 105 W CA -1.010 56.042 57.345 -0.489 0.000 1.212 105 W CB 0.848 30.081 29.460 -0.379 0.000 1.399 105 W HN 0.566 nan 8.180 nan 0.000 0.514 106 V N 3.746 123.064 119.914 -0.994 0.000 2.417 106 V HA 0.297 4.417 4.120 0.001 0.000 0.291 106 V C 0.426 175.995 176.094 -0.875 0.000 1.024 106 V CA -0.562 60.991 62.300 -1.244 0.000 0.861 106 V CB 1.403 32.177 31.823 -1.749 0.000 0.985 106 V HN 0.548 nan 8.190 nan 0.000 0.436 107 S N 6.135 121.325 115.700 -0.851 0.000 2.537 107 S HA 0.786 5.257 4.470 0.001 0.000 0.275 107 S C -0.557 173.887 174.600 -0.260 0.000 1.272 107 S CA -0.682 57.244 58.200 -0.456 0.000 1.050 107 S CB 1.095 64.029 63.200 -0.443 0.000 0.961 107 S HN 0.464 nan 8.310 nan 0.000 0.496 108 L N 2.042 123.205 121.223 -0.099 0.000 2.332 108 L HA 0.560 4.901 4.340 0.001 0.000 0.269 108 L C 1.055 177.911 176.870 -0.022 0.000 1.016 108 L CA -1.012 53.794 54.840 -0.057 0.000 0.809 108 L CB 1.507 43.572 42.059 0.010 0.000 1.280 108 L HN 0.895 nan 8.230 nan 0.000 0.447 109 T N -2.865 111.681 114.554 -0.014 0.000 2.813 109 T HA 0.075 4.426 4.350 0.001 0.000 0.297 109 T C 1.075 175.780 174.700 0.009 0.000 1.036 109 T CA -0.529 61.569 62.100 -0.003 0.000 1.044 109 T CB 1.135 70.002 68.868 -0.002 0.000 0.993 109 T HN 0.510 nan 8.240 nan 0.000 0.535 110 S N 0.812 116.518 115.700 0.009 0.000 2.419 110 S HA -0.042 4.428 4.470 0.001 0.000 0.235 110 S C 2.263 176.870 174.600 0.011 0.000 1.019 110 S CA 0.938 59.145 58.200 0.012 0.000 0.982 110 S CB -0.857 62.348 63.200 0.009 0.000 0.789 110 S HN 0.890 nan 8.310 nan 0.000 0.490 111 A N 0.705 123.531 122.820 0.010 0.000 2.167 111 A HA 0.063 4.383 4.320 0.001 0.000 0.214 111 A C 0.949 178.540 177.584 0.012 0.000 1.151 111 A CA 0.389 52.431 52.037 0.009 0.000 0.735 111 A CB -0.020 18.985 19.000 0.009 0.000 0.802 111 A HN 0.341 nan 8.150 nan 0.000 0.467 112 Q N 0.360 120.170 119.800 0.017 0.000 2.394 112 Q HA 0.291 4.631 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 0.483 56.299 55.803 0.022 0.000 0.888 112 Q CB 0.287 29.048 28.738 0.038 0.000 1.257 112 Q HN 0.178 nan 8.270 nan 0.000 0.462 113 T N 2.525 117.086 114.554 0.012 0.000 2.788 113 T HA 0.460 4.811 4.350 0.001 0.000 0.296 113 T C 0.225 174.927 174.700 0.004 0.000 1.009 113 T CA -0.550 61.551 62.100 0.002 0.000 0.949 113 T CB 0.356 69.217 68.868 -0.012 0.000 0.946 113 T HN 0.252 nan 8.240 nan 0.000 0.453 114 L N 4.563 125.793 121.223 0.012 0.000 2.331 114 L HA 0.544 4.885 4.340 0.001 0.000 0.278 114 L C -0.309 176.560 176.870 -0.001 0.000 1.106 114 L CA -0.564 54.289 54.840 0.021 0.000 0.824 114 L CB 0.600 42.680 42.059 0.036 0.000 1.142 114 L HN 0.397 nan 8.230 nan 0.000 0.443 115 L N 4.927 126.146 121.223 -0.007 0.000 2.370 115 L HA 0.450 4.791 4.340 0.001 0.000 0.266 115 L C -2.102 174.768 176.870 0.001 0.000 1.002 115 L CA -1.569 53.250 54.840 -0.035 0.000 0.818 115 L CB 2.678 44.683 42.059 -0.091 0.000 1.325 115 L HN 0.381 nan 8.230 nan 0.000 0.418 116 P HA 0.208 nan 4.420 nan 0.000 0.220 116 P C -0.797 176.531 177.300 0.046 0.000 1.778 116 P CA -0.027 63.095 63.100 0.037 0.000 0.912 116 P CB -0.047 31.662 31.700 0.015 0.000 1.861 117 R N -0.631 119.899 120.500 0.050 0.000 2.808 117 R HA 0.684 5.025 4.340 0.001 0.000 0.272 117 R C -1.132 175.244 176.300 0.128 0.000 0.995 117 R CA -1.117 55.027 56.100 0.073 0.000 0.917 117 R CB 2.464 32.731 30.300 -0.055 0.000 1.217 117 R HN -0.144 nan 8.270 nan 0.000 0.471 118 V N 1.371 121.388 119.914 0.172 0.000 2.588 118 V HA 0.485 4.605 4.120 0.001 0.000 0.304 118 V C -0.047 176.130 176.094 0.138 0.000 1.042 118 V CA -0.967 61.411 62.300 0.130 0.000 0.877 118 V CB 1.739 33.650 31.823 0.147 0.000 0.996 118 V HN 0.962 nan 8.190 nan 0.000 0.425 119 A N 3.620 126.490 122.820 0.083 0.000 2.462 119 A HA 0.536 4.856 4.320 0.001 0.000 0.243 119 A C 0.887 178.372 177.584 -0.165 0.000 1.076 119 A CA 0.982 52.993 52.037 -0.043 0.000 0.773 119 A CB 0.211 19.189 19.000 -0.037 0.000 1.010 119 A HN 1.383 nan 8.150 nan 0.000 0.493 120 S N -0.101 115.219 115.700 -0.634 0.000 2.959 120 S HA -0.150 4.321 4.470 0.001 0.000 0.444 120 S C -0.252 173.743 174.600 -1.008 0.000 3.165 120 S CA 1.586 59.380 58.200 -0.676 0.000 3.325 120 S CB -0.602 62.399 63.200 -0.332 0.000 0.416 120 S HN 1.044 nan 8.310 nan 0.000 1.450 121 F N -1.104 118.771 119.950 -0.124 0.000 2.631 121 F HA 0.583 5.110 4.527 -0.000 0.000 0.308 121 F C -0.214 175.526 175.800 -0.100 0.000 1.097 121 F CA -0.880 57.053 58.000 -0.111 0.000 0.952 121 F CB 1.790 40.752 39.000 -0.062 0.000 1.307 121 F HN 0.347 nan 8.300 nan 0.000 0.450 122 V N 1.116 121.105 119.914 0.124 0.000 2.459 122 V HA 0.449 4.569 4.120 0.001 0.000 0.295 122 V C -0.265 175.903 176.094 0.124 0.000 1.029 122 V CA -0.771 61.582 62.300 0.088 0.000 0.874 122 V CB 1.747 33.626 31.823 0.094 0.000 0.985 122 V HN 0.804 nan 8.190 nan 0.000 0.438 123 T N 4.313 118.922 114.554 0.092 0.000 2.814 123 T HA 0.305 4.655 4.350 0.001 0.000 0.297 123 T C 0.070 174.817 174.700 0.077 0.000 0.956 123 T CA -0.198 61.944 62.100 0.070 0.000 1.123 123 T CB 1.035 69.927 68.868 0.039 0.000 0.902 123 T HN 0.394 nan 8.240 nan 0.000 0.528 124 V N 5.796 125.759 119.914 0.082 0.000 2.427 124 V HA 0.200 4.321 4.120 0.001 0.000 0.268 124 V C 1.352 177.459 176.094 0.021 0.000 1.046 124 V CA -0.157 62.185 62.300 0.070 0.000 0.970 124 V CB 0.690 32.573 31.823 0.101 0.000 1.001 124 V HN 0.791 nan 8.190 nan 0.000 0.476 125 R N 3.007 123.510 120.500 0.006 0.000 2.307 125 R HA 0.416 4.757 4.340 0.001 0.000 0.200 125 R C 0.719 177.004 176.300 -0.024 0.000 0.893 125 R CA 0.696 56.793 56.100 -0.004 0.000 1.042 125 R CB 1.340 31.643 30.300 0.004 0.000 1.059 125 R HN 0.878 nan 8.270 nan 0.000 0.530 126 G N -0.305 108.466 108.800 -0.048 0.000 2.323 126 G HA2 0.007 3.967 3.960 0.001 0.000 0.291 126 G HA3 0.007 3.967 3.960 0.001 0.000 0.291 126 G C -1.108 173.731 174.900 -0.102 0.000 1.278 126 G CA -0.066 44.995 45.100 -0.066 0.000 0.860 126 G HN -0.012 nan 8.290 nan 0.000 0.504 127 S N -0.668 114.980 115.700 -0.086 0.000 2.740 127 S HA 0.436 4.907 4.470 0.001 0.000 0.244 127 S C 0.081 174.656 174.600 -0.042 0.000 1.101 127 S CA 0.148 58.293 58.200 -0.093 0.000 1.123 127 S CB 0.450 63.573 63.200 -0.128 0.000 1.012 127 S HN 0.747 nan 8.310 nan 0.000 0.491 128 T N 2.918 117.458 114.554 -0.023 0.000 2.853 128 T HA 0.124 4.474 4.350 0.001 0.000 0.298 128 T C 0.056 174.766 174.700 0.017 0.000 0.978 128 T CA 0.239 62.338 62.100 -0.002 0.000 1.152 128 T CB 0.556 69.427 68.868 0.006 0.000 0.914 128 T HN 0.592 nan 8.240 nan 0.000 0.539 129 E N 1.828 122.044 120.200 0.027 0.000 2.316 129 E HA 0.440 4.791 4.350 0.001 0.000 0.275 129 E C -0.028 176.608 176.600 0.060 0.000 1.029 129 E CA -0.715 55.718 56.400 0.055 0.000 0.871 129 E CB 0.542 30.273 29.700 0.053 0.000 1.022 129 E HN 0.735 nan 8.360 nan 0.000 0.418 130 A N 3.274 126.145 122.820 0.085 0.000 2.304 130 A HA 0.636 4.957 4.320 0.001 0.000 0.271 130 A C -0.141 177.490 177.584 0.079 0.000 1.091 130 A CA 0.018 52.104 52.037 0.081 0.000 0.812 130 A CB 1.015 20.075 19.000 0.100 0.000 1.056 130 A HN 0.753 nan 8.150 nan 0.000 0.489 131 A N 0.330 123.187 122.820 0.062 0.000 2.242 131 A HA 0.600 4.921 4.320 0.001 0.000 0.304 131 A C 0.178 177.794 177.584 0.052 0.000 1.100 131 A CA -0.469 51.597 52.037 0.047 0.000 0.860 131 A CB 0.030 19.050 19.000 0.034 0.000 1.168 131 A HN 1.077 nan 8.150 nan 0.000 0.503 132 V N 0.417 120.352 119.914 0.035 0.000 2.763 132 V HA 0.399 4.520 4.120 0.001 0.000 0.306 132 V C 1.612 177.732 176.094 0.042 0.000 1.059 132 V CA 1.932 64.253 62.300 0.034 0.000 1.138 132 V CB 0.276 32.108 31.823 0.014 0.000 0.940 132 V HN 1.945 nan 8.190 nan 0.000 0.489 133 G N 3.305 112.136 108.800 0.052 0.000 2.234 133 G HA2 -0.129 3.832 3.960 0.001 0.000 0.235 133 G HA3 -0.129 3.832 3.960 0.001 0.000 0.235 133 G C 0.466 175.403 174.900 0.062 0.000 0.997 133 G CA 0.204 45.335 45.100 0.051 0.000 0.623 133 G HN 1.527 nan 8.290 nan 0.000 0.514 134 A N 0.498 123.362 122.820 0.074 0.000 2.386 134 A HA 0.818 5.138 4.320 0.001 0.000 0.248 134 A C 0.938 178.579 177.584 0.094 0.000 1.082 134 A CA 1.103 53.187 52.037 0.079 0.000 0.789 134 A CB 0.470 19.522 19.000 0.087 0.000 1.025 134 A HN 2.095 nan 8.150 nan 0.000 0.490 135 A N 0.694 123.563 122.820 0.081 0.000 2.322 135 A HA 0.600 4.921 4.320 0.001 0.000 0.269 135 A C -0.022 177.618 177.584 0.094 0.000 1.094 135 A CA -0.067 52.018 52.037 0.080 0.000 0.807 135 A CB 0.568 19.603 19.000 0.058 0.000 1.047 135 A HN 2.079 nan 8.150 nan 0.000 0.487 136 V N 1.015 120.985 119.914 0.093 0.000 3.204 136 V HA 0.577 4.697 4.120 0.001 0.000 0.298 136 V C -0.982 175.079 176.094 -0.055 0.000 1.328 136 V CA -0.504 61.849 62.300 0.088 0.000 1.035 136 V CB 1.856 33.818 31.823 0.232 0.000 1.095 136 V HN 1.231 nan 8.190 nan 0.000 0.442 137 c N 3.381 121.867 118.600 -0.191 0.000 2.848 137 c HA 0.956 5.527 4.570 0.001 0.000 0.317 137 c C -0.421 173.239 174.090 -0.716 0.000 1.260 137 c CA -0.845 55.158 56.329 -0.543 0.000 1.656 137 c CB 1.952 43.987 42.510 -0.791 0.000 2.174 137 c HN 1.088 nan 8.230 nan 0.000 0.479 138 R N 0.365 120.278 120.500 -0.979 0.000 2.771 138 R HA 0.851 5.192 4.340 0.001 0.000 0.274 138 R C -1.123 174.805 176.300 -0.620 0.000 0.987 138 R CA -0.263 55.243 56.100 -0.989 0.000 0.908 138 R CB 1.619 30.889 30.300 -1.717 0.000 1.213 138 R HN 0.583 nan 8.270 nan 0.000 0.468 139 S N 0.020 115.506 115.700 -0.356 0.000 2.538 139 S HA 0.885 5.356 4.470 0.001 0.000 0.288 139 S C -0.961 173.567 174.600 -0.120 0.000 1.108 139 S CA -0.161 57.962 58.200 -0.128 0.000 0.971 139 S CB 1.706 64.930 63.200 0.041 0.000 1.041 139 S HN 0.992 nan 8.310 nan 0.000 0.483 140 G N 2.372 111.126 108.800 -0.077 0.000 2.601 140 G HA2 0.408 4.369 3.960 0.001 0.000 0.291 140 G HA3 0.408 4.369 3.960 0.001 0.000 0.291 140 G C -0.176 174.700 174.900 -0.041 0.000 1.456 140 G CA -0.726 44.340 45.100 -0.056 0.000 0.804 140 G HN 0.709 nan 8.290 nan 0.000 0.499 141 R N -0.945 119.533 120.500 -0.036 0.000 2.285 141 R HA 0.122 4.462 4.340 0.001 0.000 0.213 141 R C 1.392 177.673 176.300 -0.032 0.000 1.068 141 R CA 2.286 58.365 56.100 -0.035 0.000 1.004 141 R CB -0.708 29.569 30.300 -0.038 0.000 0.873 141 R HN 0.358 nan 8.270 nan 0.000 0.467 142 T N -0.691 113.846 114.554 -0.029 0.000 3.053 142 T HA 0.078 4.428 4.350 0.001 0.000 0.236 142 T C 0.762 175.447 174.700 -0.025 0.000 0.996 142 T CA 0.943 63.028 62.100 -0.024 0.000 1.185 142 T CB -0.015 68.843 68.868 -0.018 0.000 0.892 142 T HN 0.543 nan 8.240 nan 0.000 0.432 157 Y N 2.334 122.564 120.300 -0.118 0.000 2.353 157 Y HA 0.691 5.242 4.550 0.000 0.000 0.340 157 Y C -0.347 175.471 175.900 -0.137 0.000 0.972 157 Y CA -0.485 57.531 58.100 -0.140 0.000 1.157 157 Y CB 1.180 39.567 38.460 -0.122 0.000 1.157 157 Y HN 0.287 nan 8.280 nan 0.000 0.495 158 Q N 5.270 124.784 119.800 -0.477 0.000 2.394 158 Q HA 0.525 4.865 4.340 0.001 0.000 0.273 158 Q C -1.145 174.569 176.000 -0.475 0.000 1.089 158 Q CA -0.578 55.012 55.803 -0.356 0.000 0.812 158 Q CB 2.340 30.928 28.738 -0.250 0.000 1.353 158 Q HN 0.753 nan 8.270 nan 0.000 0.438 159 c N -0.046 118.387 118.600 -0.278 0.000 2.848 159 c HA 1.033 5.604 4.570 0.001 0.000 0.317 159 c C 0.760 174.789 174.090 -0.101 0.000 1.260 159 c CA -0.198 55.991 56.329 -0.233 0.000 1.656 159 c CB 1.832 44.255 42.510 -0.146 0.000 2.174 159 c HN 1.040 nan 8.230 nan 0.000 0.479 160 G N 0.414 109.196 108.800 -0.031 0.000 2.450 160 G HA2 0.701 4.661 3.960 0.001 0.000 0.273 160 G HA3 0.701 4.661 3.960 0.001 0.000 0.273 160 G C -0.928 174.030 174.900 0.096 0.000 1.221 160 G CA 0.464 45.591 45.100 0.045 0.000 0.900 160 G HN 1.023 nan 8.290 nan 0.000 0.483 161 T N -1.894 112.740 114.554 0.134 0.000 2.901 161 T HA 0.722 5.073 4.350 0.001 0.000 0.293 161 T C -0.466 174.346 174.700 0.187 0.000 1.084 161 T CA -0.664 61.520 62.100 0.141 0.000 1.008 161 T CB 1.689 70.612 68.868 0.092 0.000 1.170 161 T HN 0.570 nan 8.240 nan 0.000 0.509 162 I N 2.567 123.243 120.570 0.177 0.000 2.416 162 I HA 0.234 4.404 4.170 0.001 0.000 0.288 162 I C 1.589 177.758 176.117 0.087 0.000 1.051 162 I CA -0.357 61.041 61.300 0.162 0.000 1.375 162 I CB 1.627 39.724 38.000 0.163 0.000 1.407 162 I HN 1.051 nan 8.210 nan 0.000 0.516 163 T N 1.784 116.371 114.554 0.055 0.000 2.985 163 T HA 0.578 4.929 4.350 0.001 0.000 0.254 163 T C 0.276 174.974 174.700 -0.004 0.000 1.021 163 T CA -0.032 62.086 62.100 0.029 0.000 0.957 163 T CB 0.548 69.438 68.868 0.038 0.000 1.047 163 T HN 0.681 nan 8.240 nan 0.000 0.511 164 A N 0.354 123.153 122.820 -0.035 0.000 2.583 164 A HA 0.674 4.994 4.320 0.001 0.000 0.292 164 A C -1.629 175.886 177.584 -0.114 0.000 1.045 164 A CA -1.094 50.907 52.037 -0.061 0.000 0.672 164 A CB 1.236 20.201 19.000 -0.059 0.000 1.283 164 A HN 0.166 nan 8.150 nan 0.000 0.419 165 K N 0.369 120.705 120.400 -0.108 0.000 2.400 165 K HA 0.555 4.875 4.320 0.001 0.000 0.246 165 K C 0.022 176.549 176.600 -0.121 0.000 0.995 165 K CA -0.815 55.386 56.287 -0.143 0.000 0.840 165 K CB 1.765 34.205 32.500 -0.100 0.000 1.293 165 K HN 0.910 nan 8.250 nan 0.000 0.445 166 N N 0.368 118.989 118.700 -0.132 0.000 2.754 166 N HA -0.168 4.572 4.740 0.001 0.000 0.248 166 N C -1.060 174.387 175.510 -0.104 0.000 1.093 166 N CA -0.183 52.804 53.050 -0.104 0.000 0.699 166 N CB -0.433 38.009 38.487 -0.075 0.000 1.016 166 N HN 0.152 nan 8.380 nan 0.000 0.552 167 V N 1.087 120.923 119.914 -0.130 0.000 2.607 167 V HA 0.233 4.353 4.120 0.001 0.000 0.289 167 V C 0.906 176.925 176.094 -0.125 0.000 1.053 167 V CA 0.076 62.305 62.300 -0.119 0.000 0.996 167 V CB 1.699 33.444 31.823 -0.130 0.000 0.995 167 V HN 0.106 nan 8.190 nan 0.000 0.476 168 T N 4.284 118.767 114.554 -0.119 0.000 2.799 168 T HA 0.612 4.962 4.350 0.001 0.000 0.286 168 T C 0.071 174.656 174.700 -0.191 0.000 0.973 168 T CA -0.170 61.845 62.100 -0.142 0.000 1.035 168 T CB 1.275 70.072 68.868 -0.118 0.000 0.932 168 T HN 0.921 nan 8.240 nan 0.000 0.469 169 A N 3.702 126.340 122.820 -0.304 0.000 2.304 169 A HA 0.561 4.881 4.320 0.001 0.000 0.323 169 A C 0.189 177.478 177.584 -0.492 0.000 1.195 169 A CA -0.872 50.882 52.037 -0.471 0.000 0.826 169 A CB 0.427 18.896 19.000 -0.885 0.000 1.184 169 A HN 0.736 nan 8.150 nan 0.000 0.496 170 N N 2.557 121.074 118.700 -0.305 0.000 2.868 170 N HA 0.200 4.940 4.740 0.001 0.000 0.252 170 N C -1.032 174.437 175.510 -0.069 0.000 1.130 170 N CA 0.391 53.340 53.050 -0.169 0.000 1.026 170 N CB 0.067 38.507 38.487 -0.079 0.000 1.335 170 N HN 0.675 nan 8.380 nan 0.000 0.516 171 Y N 0.349 120.651 120.300 0.003 0.000 2.298 171 Y HA 0.306 4.857 4.550 0.001 0.000 0.329 171 Y C 1.488 177.397 175.900 0.015 0.000 1.293 171 Y CA -1.168 56.950 58.100 0.030 0.000 1.388 171 Y CB 0.713 39.229 38.460 0.094 0.000 1.309 171 Y HN 0.327 nan 8.280 nan 0.000 0.544 175 G N 0.501 109.284 108.800 -0.029 0.000 2.361 175 G HA2 0.474 4.434 3.960 0.001 0.000 0.305 175 G HA3 0.474 4.434 3.960 0.001 0.000 0.305 175 G C -1.165 173.675 174.900 -0.100 0.000 1.367 175 G CA -0.453 44.599 45.100 -0.081 0.000 0.951 175 G HN 0.475 nan 8.290 nan 0.000 0.615 176 A N -0.900 121.851 122.820 -0.116 0.000 2.445 176 A HA 0.651 4.971 4.320 0.001 0.000 0.242 176 A C 0.236 177.718 177.584 -0.169 0.000 1.075 176 A CA 0.042 51.988 52.037 -0.151 0.000 0.777 176 A CB 0.772 19.703 19.000 -0.115 0.000 1.013 176 A HN 1.723 nan 8.150 nan 0.000 0.493 177 V N 4.040 123.830 119.914 -0.207 0.000 2.407 177 V HA 0.394 4.514 4.120 0.001 0.000 0.291 177 V C 0.239 176.256 176.094 -0.129 0.000 1.018 177 V CA -0.553 61.673 62.300 -0.124 0.000 0.842 177 V CB 1.160 32.986 31.823 0.005 0.000 0.996 177 V HN 0.998 nan 8.190 nan 0.000 0.426 178 R N 2.461 122.914 120.500 -0.079 0.000 2.782 178 R HA 0.654 4.995 4.340 0.001 0.000 0.258 178 R C 1.068 177.329 176.300 -0.065 0.000 1.055 178 R CA -0.195 55.858 56.100 -0.079 0.000 1.065 178 R CB 1.332 31.594 30.300 -0.063 0.000 1.172 178 R HN 1.012 nan 8.270 nan 0.000 0.510 179 G N 0.882 109.634 108.800 -0.078 0.000 2.179 179 G HA2 -0.264 3.697 3.960 0.001 0.000 0.257 179 G HA3 -0.264 3.697 3.960 0.001 0.000 0.257 179 G C 0.018 174.849 174.900 -0.115 0.000 1.010 179 G CA 0.113 45.164 45.100 -0.082 0.000 0.736 179 G HN 0.314 nan 8.290 nan 0.000 0.513 180 L N 0.170 121.307 121.223 -0.144 0.000 2.439 180 L HA 0.537 4.878 4.340 0.001 0.000 0.261 180 L C 0.941 177.595 176.870 -0.361 0.000 1.153 180 L CA -0.405 54.300 54.840 -0.225 0.000 0.808 180 L CB 1.055 43.012 42.059 -0.169 0.000 1.126 180 L HN 0.124 nan 8.230 nan 0.000 0.460 181 T N 1.100 115.250 114.554 -0.673 0.000 2.902 181 T HA 0.274 4.625 4.350 0.001 0.000 0.283 181 T C -0.476 173.750 174.700 -0.790 0.000 1.009 181 T CA -0.467 61.151 62.100 -0.804 0.000 1.051 181 T CB 1.598 69.738 68.868 -1.213 0.000 0.999 181 T HN 0.485 nan 8.240 nan 0.000 0.474 182 Q N 1.065 120.609 119.800 -0.427 0.000 2.282 182 Q HA 0.639 4.979 4.340 0.001 0.000 0.260 182 Q C -0.420 175.525 176.000 -0.092 0.000 0.964 182 Q CA -0.717 54.944 55.803 -0.236 0.000 0.880 182 Q CB 1.206 29.876 28.738 -0.113 0.000 1.286 182 Q HN 0.874 nan 8.270 nan 0.000 0.445 183 G N 2.205 111.031 108.800 0.043 0.000 2.816 183 G HA2 0.496 4.456 3.960 0.001 0.000 0.288 183 G HA3 0.496 4.456 3.960 0.001 0.000 0.288 183 G C -1.178 173.898 174.900 0.295 0.000 1.334 183 G CA -0.756 44.519 45.100 0.291 0.000 0.978 183 G HN 0.798 nan 8.290 nan 0.000 0.493 191 c N 0.998 119.594 118.600 -0.007 0.000 2.553 191 c HA 0.760 5.331 4.570 0.001 0.000 0.345 191 c C 0.713 174.796 174.090 -0.011 0.000 1.369 191 c CA -0.775 55.564 56.329 0.017 0.000 2.447 191 c CB -0.161 42.354 42.510 0.008 0.000 2.358 191 c HN 0.883 nan 8.230 nan 0.000 0.676 192 R N 1.069 121.577 120.500 0.014 0.000 2.370 192 R HA 0.439 4.780 4.340 0.001 0.000 0.309 192 R C 1.284 177.583 176.300 -0.002 0.000 1.059 192 R CA 1.152 57.256 56.100 0.005 0.000 0.981 192 R CB 0.338 30.634 30.300 -0.007 0.000 0.972 192 R HN 1.312 nan 8.270 nan 0.000 0.437 193 G N 2.719 111.520 108.800 0.001 0.000 2.316 193 G HA2 -0.214 3.747 3.960 0.001 0.000 0.203 193 G HA3 -0.214 3.747 3.960 0.001 0.000 0.203 193 G C 0.550 175.444 174.900 -0.011 0.000 0.999 193 G CA -0.127 44.960 45.100 -0.021 0.000 0.649 193 G HN 0.575 nan 8.290 nan 0.000 0.489 194 D N 1.543 121.954 120.400 0.018 0.000 2.348 194 D HA 0.168 4.808 4.640 0.001 0.000 0.216 194 D C 1.486 177.831 176.300 0.075 0.000 0.970 194 D CA 0.913 54.930 54.000 0.029 0.000 0.889 194 D CB -0.054 40.768 40.800 0.037 0.000 0.912 194 D HN 0.413 nan 8.370 nan 0.000 0.524 195 S N -0.644 115.116 115.700 0.099 0.000 2.561 195 S HA 0.273 4.744 4.470 0.001 0.000 0.294 195 S C 1.631 176.290 174.600 0.099 0.000 1.294 195 S CA 0.686 58.971 58.200 0.141 0.000 1.055 195 S CB 0.889 64.169 63.200 0.133 0.000 0.819 195 S HN 0.457 nan 8.310 nan 0.000 0.503 196 G N 1.989 110.878 108.800 0.148 0.000 2.253 196 G HA2 -0.202 3.758 3.960 0.001 0.000 0.251 196 G HA3 -0.202 3.758 3.960 0.001 0.000 0.251 196 G C 0.442 175.427 174.900 0.142 0.000 0.998 196 G CA -0.009 45.195 45.100 0.174 0.000 0.621 196 G HN 1.161 nan 8.290 nan 0.000 0.524 197 G N 0.283 109.145 108.800 0.104 0.000 2.606 197 G HA2 0.531 4.491 3.960 0.001 0.000 0.252 197 G HA3 0.531 4.491 3.960 0.001 0.000 0.252 197 G C 0.519 175.415 174.900 -0.007 0.000 1.206 197 G CA 0.754 45.850 45.100 -0.006 0.000 0.861 197 G HN 1.085 nan 8.290 nan 0.000 0.561 198 S N -0.652 114.919 115.700 -0.216 0.000 2.562 198 S HA 0.200 4.670 4.470 0.001 0.000 0.281 198 S C -1.136 173.445 174.600 -0.032 0.000 1.333 198 S CA 0.114 58.138 58.200 -0.293 0.000 1.052 198 S CB 0.650 63.529 63.200 -0.535 0.000 0.884 198 S HN 0.470 nan 8.310 nan 0.000 0.506 199 W N 2.034 123.324 121.300 -0.017 0.000 2.538 199 W HA 0.743 5.404 4.660 0.001 0.000 0.322 199 W C -0.293 176.214 176.519 -0.019 0.000 1.028 199 W CA -0.534 56.691 57.345 -0.200 0.000 1.228 199 W CB 0.968 30.001 29.460 -0.712 0.000 1.356 199 W HN 0.554 nan 8.180 nan 0.000 0.452 200 I N 2.633 123.284 120.570 0.135 0.000 2.913 200 I HA 0.501 4.672 4.170 0.001 0.000 0.302 200 I C 0.085 176.261 176.117 0.099 0.000 1.246 200 I CA -0.607 60.791 61.300 0.162 0.000 1.010 200 I CB 1.995 40.154 38.000 0.264 0.000 1.259 200 I HN 0.356 nan 8.210 nan 0.000 0.434 201 T N 1.212 115.825 114.554 0.097 0.000 2.874 201 T HA 0.237 4.587 4.350 0.001 0.000 0.281 201 T C 1.187 175.948 174.700 0.101 0.000 0.994 201 T CA 0.060 62.212 62.100 0.086 0.000 1.015 201 T CB 1.454 70.366 68.868 0.074 0.000 1.028 201 T HN 0.723 nan 8.240 nan 0.000 0.523 202 S N 0.743 116.501 115.700 0.097 0.000 2.419 202 S HA 0.112 4.582 4.470 0.001 0.000 0.233 202 S C 1.286 175.933 174.600 0.078 0.000 1.016 202 S CA 0.118 58.381 58.200 0.104 0.000 0.974 202 S CB -0.920 62.334 63.200 0.090 0.000 0.786 202 S HN 1.151 nan 8.310 nan 0.000 0.492 208 Q N 1.344 121.162 119.800 0.031 0.000 2.360 208 Q HA 0.617 4.958 4.340 0.001 0.000 0.254 208 Q C 0.297 176.288 176.000 -0.016 0.000 0.975 208 Q CA -0.259 55.541 55.803 -0.005 0.000 0.912 208 Q CB 1.677 30.421 28.738 0.009 0.000 1.212 208 Q HN 0.413 nan 8.270 nan 0.000 0.452 209 A N 3.254 125.998 122.820 -0.126 0.000 2.492 209 A HA 0.095 4.415 4.320 0.001 0.000 0.254 209 A C 0.819 178.321 177.584 -0.138 0.000 1.091 209 A CA 0.012 51.886 52.037 -0.272 0.000 0.768 209 A CB 0.358 18.823 19.000 -0.893 0.000 1.028 209 A HN 0.593 nan 8.150 nan 0.000 0.498 210 Q N 1.529 121.327 119.800 -0.002 0.000 2.390 210 Q HA 0.306 4.647 4.340 0.001 0.000 0.216 210 Q C 0.929 176.996 176.000 0.112 0.000 0.916 210 Q CA 1.190 57.010 55.803 0.029 0.000 0.911 210 Q CB 0.658 29.337 28.738 -0.099 0.000 1.035 210 Q HN 1.144 nan 8.270 nan 0.000 0.541 211 G N -0.006 108.883 108.800 0.147 0.000 2.323 211 G HA2 0.364 4.324 3.960 0.001 0.000 0.291 211 G HA3 0.364 4.324 3.960 0.001 0.000 0.291 211 G C -1.662 173.476 174.900 0.396 0.000 1.278 211 G CA -0.206 45.087 45.100 0.321 0.000 0.860 211 G HN 0.163 nan 8.290 nan 0.000 0.504 212 V N -2.737 117.412 119.914 0.391 0.000 2.680 212 V HA 0.838 4.958 4.120 0.001 0.000 0.309 212 V C 0.308 176.642 176.094 0.401 0.000 1.052 212 V CA -0.941 61.589 62.300 0.383 0.000 0.908 212 V CB 1.625 33.641 31.823 0.321 0.000 1.001 212 V HN 1.240 nan 8.190 nan 0.000 0.431 213 M N 3.805 123.698 119.600 0.488 0.000 2.284 213 M HA 0.228 4.708 4.480 0.001 0.000 0.351 213 M C 1.004 177.535 176.300 0.385 0.000 1.443 213 M CA 1.383 57.002 55.300 0.532 0.000 1.031 213 M CB 0.824 33.711 32.600 0.478 0.000 1.893 213 M HN 1.102 nan 8.290 nan 0.000 0.456 214 S N 2.697 118.624 115.700 0.378 0.000 2.877 214 S HA 0.721 5.191 4.470 0.001 0.000 0.230 214 S C 0.443 175.239 174.600 0.328 0.000 0.999 214 S CA 0.354 58.794 58.200 0.399 0.000 0.866 214 S CB 0.043 63.482 63.200 0.399 0.000 0.819 214 S HN 0.975 nan 8.310 nan 0.000 0.607 215 G N -1.713 107.283 108.800 0.328 0.000 2.490 215 G HA2 0.516 4.477 3.960 0.001 0.000 0.308 215 G HA3 0.516 4.477 3.960 0.001 0.000 0.308 215 G C 0.135 175.193 174.900 0.263 0.000 1.286 215 G CA 0.095 45.336 45.100 0.236 0.000 0.825 215 G HN 1.160 nan 8.290 nan 0.000 0.479 216 G N -1.617 107.321 108.800 0.230 0.000 4.444 216 G HA2 0.355 4.315 3.960 0.001 0.000 0.158 216 G HA3 0.355 4.315 3.960 0.001 0.000 0.158 216 G C 1.461 176.441 174.900 0.133 0.000 1.789 216 G CA 1.111 46.317 45.100 0.176 0.000 0.886 216 G HN 1.920 nan 8.290 nan 0.000 0.284 217 G N 1.292 110.096 108.800 0.006 0.000 2.615 217 G HA2 0.278 4.238 3.960 0.001 0.000 0.213 217 G HA3 0.278 4.238 3.960 0.001 0.000 0.213 217 G C 0.511 175.418 174.900 0.011 0.000 1.135 217 G CA 1.647 46.751 45.100 0.006 0.000 0.772 217 G HN 1.121 nan 8.290 nan 0.000 0.542 218 N N -1.901 116.808 118.700 0.015 0.000 3.204 218 N HA 0.327 5.068 4.740 0.001 0.000 0.285 218 N C -0.233 175.294 175.510 0.029 0.000 1.536 218 N CA -0.678 52.385 53.050 0.022 0.000 0.832 218 N CB 0.417 38.912 38.487 0.013 0.000 1.645 218 N HN -0.081 nan 8.380 nan 0.000 0.586 219 N N -1.661 117.060 118.700 0.036 0.000 2.235 219 N HA 0.161 4.901 4.740 0.001 0.000 0.231 219 N C -1.049 174.479 175.510 0.031 0.000 1.177 219 N CA -0.450 52.624 53.050 0.040 0.000 0.874 219 N CB -0.475 38.045 38.487 0.056 0.000 1.097 219 N HN 0.492 nan 8.380 nan 0.000 0.518 220 c N 1.071 119.682 118.600 0.020 0.000 2.459 220 c HA 0.664 5.234 4.570 0.001 0.000 0.358 220 c C 1.498 175.595 174.090 0.011 0.000 1.162 220 c CA -0.145 56.191 56.329 0.011 0.000 1.559 220 c CB -1.399 41.112 42.510 0.002 0.000 2.132 220 c HN 0.650 nan 8.230 nan 0.000 0.536 221 A N 2.549 125.387 122.820 0.029 0.000 1.933 221 A HA 0.092 4.413 4.320 0.001 0.000 0.198 221 A C 2.076 179.684 177.584 0.041 0.000 1.617 221 A CA 0.675 52.735 52.037 0.038 0.000 1.039 221 A CB -0.743 18.279 19.000 0.036 0.000 1.066 221 A HN 0.750 nan 8.150 nan 0.000 0.484 222 S N 0.155 115.875 115.700 0.033 0.000 2.440 222 S HA -0.204 4.267 4.470 0.001 0.000 0.238 222 S C 1.411 176.029 174.600 0.031 0.000 1.010 222 S CA 1.647 59.865 58.200 0.030 0.000 0.972 222 S CB -0.350 62.865 63.200 0.024 0.000 0.774 222 S HN 0.609 nan 8.310 nan 0.000 0.501 223 Q N 0.063 119.882 119.800 0.032 0.000 2.219 223 Q HA 0.299 4.639 4.340 0.001 0.000 0.209 223 Q C -0.113 175.912 176.000 0.040 0.000 0.854 223 Q CA -0.229 55.593 55.803 0.031 0.000 0.960 223 Q CB 0.543 29.297 28.738 0.026 0.000 1.116 223 Q HN 0.475 nan 8.270 nan 0.000 0.500 224 R N 0.316 120.847 120.500 0.051 0.000 2.404 224 R HA 0.388 4.728 4.340 0.001 0.000 0.291 224 R C -0.465 175.881 176.300 0.077 0.000 1.025 224 R CA -0.157 55.983 56.100 0.067 0.000 0.991 224 R CB 1.602 31.951 30.300 0.081 0.000 1.053 224 R HN -0.139 nan 8.270 nan 0.000 0.479 225 S N 1.218 116.968 115.700 0.083 0.000 2.733 225 S HA 0.321 4.792 4.470 0.001 0.000 0.307 225 S C -1.124 173.549 174.600 0.121 0.000 1.127 225 S CA -0.548 57.699 58.200 0.079 0.000 1.097 225 S CB 0.829 64.059 63.200 0.050 0.000 1.003 225 S HN 0.509 nan 8.310 nan 0.000 0.477 226 S N 5.416 121.218 115.700 0.170 0.000 2.530 226 S HA 0.558 5.029 4.470 0.001 0.000 0.322 226 S C -0.682 174.020 174.600 0.171 0.000 1.085 226 S CA -0.636 57.728 58.200 0.273 0.000 1.096 226 S CB 0.714 64.206 63.200 0.486 0.000 0.988 226 S HN 0.720 nan 8.310 nan 0.000 0.466 227 L N 4.468 125.765 121.223 0.124 0.000 2.317 227 L HA 0.724 5.065 4.340 0.001 0.000 0.281 227 L C -0.662 176.197 176.870 -0.019 0.000 1.024 227 L CA -0.927 53.883 54.840 -0.049 0.000 0.810 227 L CB 0.907 42.975 42.059 0.014 0.000 1.240 227 L HN 0.663 nan 8.230 nan 0.000 0.427 228 F N -0.422 119.318 119.950 -0.350 0.000 2.563 228 F HA 0.694 5.221 4.527 0.001 0.000 0.316 228 F C -0.293 175.422 175.800 -0.142 0.000 1.076 228 F CA -1.308 56.486 58.000 -0.343 0.000 0.921 228 F CB 1.308 39.748 39.000 -0.933 0.000 1.209 228 F HN 0.370 nan 8.300 nan 0.000 0.462 229 E N 2.441 122.763 120.200 0.205 0.000 2.229 229 E HA 0.291 4.642 4.350 0.001 0.000 0.283 229 E C -0.545 176.211 176.600 0.259 0.000 1.030 229 E CA -0.333 56.168 56.400 0.168 0.000 0.836 229 E CB 0.661 30.498 29.700 0.228 0.000 1.068 229 E HN 0.654 nan 8.360 nan 0.000 0.401 230 R N 3.616 124.211 120.500 0.160 0.000 2.585 230 R HA -0.021 4.320 4.340 0.001 0.000 0.275 230 R C 0.927 177.339 176.300 0.187 0.000 1.018 230 R CA -0.222 55.997 56.100 0.199 0.000 1.072 230 R CB 0.312 30.664 30.300 0.087 0.000 0.953 230 R HN 0.626 nan 8.270 nan 0.000 0.419 231 L N 3.584 124.917 121.223 0.183 0.000 2.109 231 L HA -0.141 4.200 4.340 0.001 0.000 0.207 231 L C 1.881 178.793 176.870 0.070 0.000 1.086 231 L CA 1.710 56.630 54.840 0.132 0.000 0.760 231 L CB -0.341 41.753 42.059 0.059 0.000 0.910 231 L HN 0.622 nan 8.230 nan 0.000 0.437 232 Q N 0.216 120.042 119.800 0.043 0.000 2.062 232 Q HA -0.207 4.134 4.340 0.001 0.000 0.209 232 Q C -0.491 175.511 176.000 0.002 0.000 0.996 232 Q CA 2.759 58.569 55.803 0.012 0.000 0.859 232 Q CB -1.394 27.347 28.738 0.005 0.000 0.920 232 Q HN 0.478 nan 8.270 nan 0.000 0.415 233 P HA -0.130 nan 4.420 nan 0.000 0.221 233 P C 0.639 177.916 177.300 -0.040 0.000 1.150 233 P CA 1.174 64.262 63.100 -0.021 0.000 0.800 233 P CB -0.188 31.505 31.700 -0.011 0.000 0.787 234 I N 1.219 121.803 120.570 0.023 0.000 3.493 234 I HA -0.142 4.029 4.170 0.001 0.000 0.311 234 I C 1.884 178.020 176.117 0.032 0.000 1.210 234 I CA 0.683 62.022 61.300 0.064 0.000 1.210 234 I CB -1.291 36.834 38.000 0.209 0.000 0.993 234 I HN 0.020 nan 8.210 nan 0.000 0.539 235 S N 0.661 116.322 115.700 -0.064 0.000 2.797 235 S HA -0.499 3.971 4.470 0.001 0.000 0.359 235 S C 1.813 176.341 174.600 -0.120 0.000 1.507 235 S CA 2.408 60.562 58.200 -0.076 0.000 1.102 235 S CB -0.925 62.240 63.200 -0.059 0.000 0.941 235 S HN 0.756 nan 8.310 nan 0.000 0.471 236 Q N 0.465 120.141 119.800 -0.207 0.000 2.096 236 Q HA -0.126 4.215 4.340 0.001 0.000 0.204 236 Q C 1.441 177.214 176.000 -0.378 0.000 0.982 236 Q CA 1.938 57.519 55.803 -0.370 0.000 0.850 236 Q CB -0.177 28.193 28.738 -0.613 0.000 0.901 236 Q HN 0.942 nan 8.270 nan 0.000 0.422 237 Y N -1.523 118.745 120.300 -0.052 0.000 2.485 237 Y HA 0.325 4.876 4.550 0.002 0.000 0.260 237 Y C 1.096 176.875 175.900 -0.203 0.000 1.173 237 Y CA -0.150 57.876 58.100 -0.125 0.000 1.252 237 Y CB 1.064 39.381 38.460 -0.239 0.000 1.123 237 Y HN 0.272 nan 8.280 nan 0.000 0.524 238 G N 1.402 110.170 108.800 -0.053 0.000 2.198 238 G HA2 -0.279 3.682 3.960 0.001 0.000 0.257 238 G HA3 -0.279 3.682 3.960 0.001 0.000 0.257 238 G C -0.289 174.526 174.900 -0.142 0.000 1.042 238 G CA -0.048 45.004 45.100 -0.080 0.000 0.791 238 G HN 0.287 nan 8.290 nan 0.000 0.502 239 L N -0.001 121.125 121.223 -0.161 0.000 2.360 239 L HA 0.730 5.070 4.340 0.001 0.000 0.271 239 L C 0.533 177.330 176.870 -0.122 0.000 1.057 239 L CA -0.819 53.896 54.840 -0.210 0.000 0.803 239 L CB 1.883 43.789 42.059 -0.255 0.000 1.207 239 L HN 0.122 nan 8.230 nan 0.000 0.445 240 S N 1.710 117.345 115.700 -0.108 0.000 2.482 240 S HA 0.504 4.975 4.470 0.001 0.000 0.303 240 S C -0.623 173.947 174.600 -0.050 0.000 1.091 240 S CA -0.559 57.600 58.200 -0.068 0.000 1.057 240 S CB 1.852 65.019 63.200 -0.056 0.000 1.031 240 S HN 0.303 nan 8.310 nan 0.000 0.485 241 L N 3.648 124.844 121.223 -0.045 0.000 2.397 241 L HA 0.380 4.720 4.340 0.001 0.000 0.271 241 L C -0.487 176.376 176.870 -0.011 0.000 1.148 241 L CA 0.084 54.906 54.840 -0.029 0.000 0.825 241 L CB 0.727 42.737 42.059 -0.081 0.000 1.117 241 L HN 0.456 nan 8.230 nan 0.000 0.456 242 V N 4.278 124.204 119.914 0.021 0.000 2.488 242 V HA 0.384 4.505 4.120 0.001 0.000 0.277 242 V C 0.533 176.637 176.094 0.015 0.000 1.046 242 V CA 0.043 62.355 62.300 0.019 0.000 0.986 242 V CB 0.744 32.591 31.823 0.039 0.000 0.989 242 V HN 1.000 nan 8.190 nan 0.000 0.475 243 T N 2.244 116.798 114.554 0.001 0.000 2.926 243 T HA 0.918 5.269 4.350 0.001 0.000 0.289 243 T C -0.086 174.614 174.700 -0.002 0.000 1.054 243 T CA -0.227 61.873 62.100 -0.000 0.000 1.015 243 T CB 2.225 71.085 68.868 -0.013 0.000 1.167 243 T HN 0.920 nan 8.240 nan 0.000 0.526 244 G N 0.000 108.800 108.800 -0.000 0.000 5.446 244 G HA2 0.000 3.960 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 45.096 45.100 -0.006 0.000 0.502 244 G HN 0.000 nan 8.290 nan 0.000 0.925