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 1p01_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 53.040 53.050 -0.016 0.000 0.885 15 N CB 0.000 38.473 38.487 -0.024 0.000 1.341 16 I N 2.240 122.795 120.570 -0.026 0.000 2.312 16 I HA 0.431 4.602 4.170 0.001 0.000 0.291 16 I C -0.012 176.071 176.117 -0.058 0.000 1.031 16 I CA -0.564 60.702 61.300 -0.057 0.000 1.293 16 I CB 0.680 38.673 38.000 -0.011 0.000 1.403 16 I HN 0.169 nan 8.210 nan 0.000 0.484 17 V N 4.880 124.749 119.914 -0.076 0.000 2.735 17 V HA 0.595 4.716 4.120 0.001 0.000 0.310 17 V C 0.694 176.733 176.094 -0.091 0.000 1.061 17 V CA -0.910 61.371 62.300 -0.033 0.000 0.913 17 V CB 2.126 33.982 31.823 0.055 0.000 1.005 17 V HN 0.885 nan 8.190 nan 0.000 0.428 18 G N 1.703 110.455 108.800 -0.080 0.000 2.432 18 G HA2 0.511 4.471 3.960 0.001 0.000 0.239 18 G HA3 0.511 4.471 3.960 0.001 0.000 0.239 18 G C 0.430 175.246 174.900 -0.140 0.000 1.291 18 G CA 0.880 45.856 45.100 -0.208 0.000 0.863 18 G HN 1.735 nan 8.290 nan 0.000 0.560 30 E N 2.342 122.541 120.200 -0.002 0.000 2.373 30 E HA 0.502 4.853 4.350 0.001 0.000 0.263 30 E C -1.782 174.874 176.600 0.093 0.000 1.073 30 E CA -0.360 56.044 56.400 0.007 0.000 0.894 30 E CB 1.111 30.802 29.700 -0.016 0.000 1.008 30 E HN 0.567 nan 8.360 nan 0.000 0.420 31 Y N -0.061 120.226 120.300 -0.022 0.000 2.597 31 Y HA 0.535 5.085 4.550 -0.000 0.000 0.340 31 Y C -1.097 174.836 175.900 0.056 0.000 1.097 31 Y CA -1.087 57.026 58.100 0.023 0.000 1.037 31 Y CB 1.005 39.497 38.460 0.052 0.000 1.305 31 Y HN 0.417 nan 8.280 nan 0.000 0.463 32 S N 1.846 117.583 115.700 0.062 0.000 2.621 32 S HA 0.830 5.300 4.470 0.001 0.000 0.302 32 S C -1.198 173.468 174.600 0.109 0.000 1.093 32 S CA -0.677 57.507 58.200 -0.027 0.000 1.017 32 S CB 1.656 64.861 63.200 0.009 0.000 1.077 32 S HN 0.597 nan 8.310 nan 0.000 0.517 33 I N 2.199 122.792 120.570 0.037 0.000 2.389 33 I HA 0.419 4.590 4.170 0.001 0.000 0.288 33 I C -0.251 175.880 176.117 0.022 0.000 0.999 33 I CA -0.310 61.045 61.300 0.091 0.000 1.129 33 I CB 1.036 39.041 38.000 0.008 0.000 1.288 33 I HN 0.701 nan 8.210 nan 0.000 0.444 34 N N 4.816 123.539 118.700 0.038 0.000 2.716 34 N HA -0.246 4.494 4.740 0.001 0.000 0.250 34 N C -0.046 175.468 175.510 0.005 0.000 1.033 34 N CA 0.743 53.799 53.050 0.010 0.000 0.727 34 N CB -1.181 37.293 38.487 -0.021 0.000 0.950 34 N HN 0.810 nan 8.380 nan 0.000 0.541 40 S N 0.421 116.084 115.700 -0.061 0.000 2.593 40 S HA 0.630 5.100 4.470 0.001 0.000 0.269 40 S C -0.346 174.179 174.600 -0.125 0.000 1.334 40 S CA 0.104 58.253 58.200 -0.084 0.000 1.015 40 S CB 0.425 63.568 63.200 -0.096 0.000 0.912 40 S HN 0.424 nan 8.310 nan 0.000 0.541 41 L N 1.147 122.282 121.223 -0.146 0.000 2.346 41 L HA 0.632 4.973 4.340 0.001 0.000 0.274 41 L C -0.538 176.162 176.870 -0.283 0.000 1.007 41 L CA -0.635 54.075 54.840 -0.217 0.000 0.818 41 L CB 1.691 43.668 42.059 -0.136 0.000 1.284 41 L HN 0.650 nan 8.230 nan 0.000 0.424 42 c N -0.091 118.204 118.600 -0.508 0.000 3.336 42 c HA 0.698 5.269 4.570 0.001 0.000 0.352 42 c C -0.103 173.814 174.090 -0.288 0.000 1.567 42 c CA -0.446 55.641 56.329 -0.404 0.000 1.328 42 c CB 2.610 44.888 42.510 -0.388 0.000 1.922 42 c HN 0.831 nan 8.230 nan 0.000 0.439 43 S N 0.052 115.752 115.700 -0.000 0.000 2.568 43 S HA 0.633 5.103 4.470 0.001 0.000 0.302 43 S C -0.705 174.018 174.600 0.204 0.000 1.082 43 S CA -0.466 57.786 58.200 0.086 0.000 1.009 43 S CB 1.510 64.717 63.200 0.011 0.000 1.069 43 S HN 0.503 nan 8.310 nan 0.000 0.500 44 V N 2.497 122.388 119.914 -0.039 0.000 2.715 44 V HA 0.326 4.447 4.120 0.001 0.000 0.299 44 V C 1.398 177.337 176.094 -0.259 0.000 1.054 44 V CA 0.471 62.525 62.300 -0.409 0.000 1.077 44 V CB 0.984 32.360 31.823 -0.745 0.000 0.972 44 V HN 1.110 nan 8.190 nan 0.000 0.484 45 G N 3.193 111.883 108.800 -0.184 0.000 2.670 45 G HA2 0.200 4.160 3.960 0.001 0.000 0.219 45 G HA3 0.200 4.160 3.960 0.001 0.000 0.219 45 G C -0.292 174.117 174.900 -0.818 0.000 1.342 45 G CA 0.283 45.165 45.100 -0.363 0.000 0.902 45 G HN 0.457 nan 8.290 nan 0.000 0.553 46 F N -0.300 119.719 119.950 0.115 0.000 2.591 46 F HA 0.571 5.098 4.527 0.001 0.000 0.309 46 F C 0.294 176.167 175.800 0.121 0.000 1.098 46 F CA -0.864 57.190 58.000 0.090 0.000 0.937 46 F CB 2.082 41.134 39.000 0.087 0.000 1.250 46 F HN 0.025 nan 8.300 nan 0.000 0.447 47 S N 0.609 116.474 115.700 0.276 0.000 2.596 47 S HA 0.339 4.809 4.470 0.001 0.000 0.260 47 S C 1.229 175.937 174.600 0.181 0.000 1.336 47 S CA 0.069 58.392 58.200 0.205 0.000 0.993 47 S CB 1.004 64.282 63.200 0.129 0.000 0.923 47 S HN 0.809 nan 8.310 nan 0.000 0.567 48 A N 1.038 123.863 122.820 0.008 0.000 2.285 48 A HA -0.015 4.305 4.320 0.001 0.000 0.214 48 A C 0.964 178.566 177.584 0.029 0.000 1.188 48 A CA 0.970 53.015 52.037 0.015 0.000 0.707 48 A CB -0.924 18.085 19.000 0.015 0.000 0.771 48 A HN 0.640 nan 8.150 nan 0.000 0.488 49 T N 1.292 115.872 114.554 0.044 0.000 2.856 49 T HA 0.353 4.703 4.350 0.001 0.000 0.292 49 T C 0.097 174.849 174.700 0.087 0.000 0.980 49 T CA -0.240 61.911 62.100 0.086 0.000 1.091 49 T CB 1.068 70.041 68.868 0.175 0.000 0.936 49 T HN 0.354 nan 8.240 nan 0.000 0.503 50 K N 1.361 121.816 120.400 0.092 0.000 2.098 50 K HA 0.701 5.022 4.320 0.001 0.000 0.261 50 K C 0.362 177.054 176.600 0.153 0.000 0.987 50 K CA -0.747 55.594 56.287 0.091 0.000 0.916 50 K CB 1.540 34.078 32.500 0.064 0.000 1.039 50 K HN 0.792 nan 8.250 nan 0.000 0.455 51 G N 1.074 109.972 108.800 0.163 0.000 2.550 51 G HA2 0.593 4.554 3.960 0.001 0.000 0.293 51 G HA3 0.593 4.554 3.960 0.001 0.000 0.293 51 G C -1.882 173.141 174.900 0.205 0.000 1.402 51 G CA -0.846 44.369 45.100 0.191 0.000 0.784 51 G HN 0.486 nan 8.290 nan 0.000 0.482 52 F N -0.569 119.422 119.950 0.067 0.000 2.601 52 F HA 0.789 5.315 4.527 -0.000 0.000 0.309 52 F C -0.278 175.551 175.800 0.048 0.000 1.089 52 F CA -1.678 56.333 58.000 0.018 0.000 0.940 52 F CB 1.389 40.339 39.000 -0.082 0.000 1.273 52 F HN 0.636 nan 8.300 nan 0.000 0.450 53 V N -0.032 120.111 119.914 0.382 0.000 2.644 53 V HA 0.897 5.018 4.120 0.001 0.000 0.295 53 V C -0.233 176.077 176.094 0.360 0.000 1.053 53 V CA 0.177 62.663 62.300 0.310 0.000 0.987 53 V CB 0.879 32.903 31.823 0.335 0.000 1.006 53 V HN 1.242 nan 8.190 nan 0.000 0.472 54 T N 1.591 116.307 114.554 0.270 0.000 2.637 54 T HA 0.711 5.061 4.350 0.001 0.000 0.303 54 T C -0.552 174.295 174.700 0.245 0.000 1.288 54 T CA 0.031 62.305 62.100 0.289 0.000 1.040 54 T CB 1.428 70.528 68.868 0.387 0.000 1.644 54 T HN 1.578 nan 8.240 nan 0.000 0.480 55 A N 0.087 123.021 122.820 0.190 0.000 2.354 55 A HA 0.598 4.919 4.320 0.001 0.000 0.269 55 A C 1.476 179.103 177.584 0.072 0.000 1.109 55 A CA 0.335 52.418 52.037 0.077 0.000 0.800 55 A CB 0.154 19.046 19.000 -0.180 0.000 1.045 55 A HN 1.047 nan 8.150 nan 0.000 0.489 56 G N 0.514 109.401 108.800 0.145 0.000 2.422 56 G HA2 -0.199 3.762 3.960 0.001 0.000 0.218 56 G HA3 -0.199 3.762 3.960 0.001 0.000 0.218 56 G C 1.216 176.089 174.900 -0.044 0.000 1.140 56 G CA 1.141 46.356 45.100 0.191 0.000 0.775 56 G HN 1.039 nan 8.290 nan 0.000 0.545 57 H N -0.699 118.153 119.070 -0.365 0.000 2.545 57 H HA 0.012 4.568 4.556 0.001 0.000 0.282 57 H C 1.956 177.061 175.328 -0.372 0.000 1.020 57 H CA 0.993 56.534 56.048 -0.844 0.000 1.243 57 H CB -0.787 27.974 29.762 -1.668 0.000 1.377 57 H HN 0.282 nan 8.280 nan 0.000 0.581 58 c N 1.140 119.455 118.600 -0.474 0.000 2.432 58 c HA 0.271 4.841 4.570 0.001 0.000 0.280 58 c C 1.700 175.595 174.090 -0.325 0.000 1.353 58 c CA 0.715 56.895 56.329 -0.248 0.000 1.766 58 c CB -0.778 41.771 42.510 0.066 0.000 1.924 58 c HN 0.843 nan 8.230 nan 0.000 0.509 63 V N 2.170 122.059 119.914 -0.043 0.000 2.814 63 V HA 0.177 4.298 4.120 0.001 0.000 0.307 63 V C 0.549 176.632 176.094 -0.018 0.000 1.089 63 V CA 0.713 63.012 62.300 -0.003 0.000 1.212 63 V CB -0.880 30.941 31.823 -0.002 0.000 0.912 63 V HN 1.131 nan 8.190 nan 0.000 0.497 64 N N 1.858 120.556 118.700 -0.005 0.000 2.883 64 N HA -0.128 4.612 4.740 0.001 0.000 0.277 64 N C -0.702 174.813 175.510 0.007 0.000 1.707 64 N CA 0.528 53.571 53.050 -0.012 0.000 1.494 64 N CB -0.434 38.038 38.487 -0.025 0.000 0.821 64 N HN 0.796 nan 8.380 nan 0.000 0.482 65 T N 0.787 115.396 114.554 0.092 0.000 2.881 65 T HA 0.746 5.096 4.350 0.001 0.000 0.290 65 T C -0.231 174.581 174.700 0.186 0.000 1.000 65 T CA -0.396 61.770 62.100 0.109 0.000 0.978 65 T CB 1.733 70.636 68.868 0.058 0.000 0.997 65 T HN 0.609 nan 8.240 nan 0.000 0.443 66 A N 3.765 126.702 122.820 0.195 0.000 2.305 66 A HA 0.873 5.193 4.320 0.001 0.000 0.322 66 A C 0.095 177.805 177.584 0.211 0.000 1.187 66 A CA -0.671 51.546 52.037 0.299 0.000 0.825 66 A CB 0.839 19.953 19.000 0.190 0.000 1.164 66 A HN 0.821 nan 8.150 nan 0.000 0.498 81 G N 4.075 112.903 108.800 0.046 0.000 2.366 81 G HA2 0.037 3.997 3.960 0.001 0.000 0.299 81 G HA3 0.037 3.997 3.960 0.001 0.000 0.299 81 G C 1.089 176.006 174.900 0.028 0.000 1.020 81 G CA 0.950 46.067 45.100 0.029 0.000 1.026 81 G HN 2.015 nan 8.290 nan 0.000 0.512 82 G N -2.076 106.744 108.800 0.033 0.000 2.212 82 G HA2 0.139 4.100 3.960 0.001 0.000 0.266 82 G HA3 0.139 4.100 3.960 0.001 0.000 0.266 82 G C 0.750 175.669 174.900 0.033 0.000 0.978 82 G CA 1.401 46.519 45.100 0.030 0.000 0.632 82 G HN 2.381 nan 8.290 nan 0.000 0.537 83 A N -0.213 122.629 122.820 0.037 0.000 2.325 83 A HA 0.796 5.117 4.320 0.001 0.000 0.333 83 A C 0.342 177.954 177.584 0.047 0.000 1.155 83 A CA -0.064 51.994 52.037 0.035 0.000 0.814 83 A CB 1.724 20.741 19.000 0.029 0.000 1.206 83 A HN 1.113 nan 8.150 nan 0.000 0.482 84 V N 2.730 122.668 119.914 0.039 0.000 2.529 84 V HA 0.166 4.286 4.120 0.001 0.000 0.292 84 V C 1.349 177.465 176.094 0.037 0.000 1.028 84 V CA 0.875 63.200 62.300 0.042 0.000 1.074 84 V CB 0.846 32.686 31.823 0.029 0.000 0.958 84 V HN 1.057 nan 8.190 nan 0.000 0.481 85 V N 1.892 121.834 119.914 0.047 0.000 3.572 85 V HA 0.812 4.932 4.120 0.001 0.000 0.260 85 V C 0.667 176.761 176.094 -0.000 0.000 1.324 85 V CA 0.947 63.270 62.300 0.038 0.000 1.068 85 V CB 0.187 32.053 31.823 0.071 0.000 0.837 85 V HN 1.084 nan 8.190 nan 0.000 0.450 86 G N 0.276 109.062 108.800 -0.025 0.000 2.325 86 G HA2 0.521 4.482 3.960 0.001 0.000 0.295 86 G HA3 0.521 4.482 3.960 0.001 0.000 0.295 86 G C -0.740 174.095 174.900 -0.108 0.000 1.274 86 G CA 0.271 45.311 45.100 -0.100 0.000 0.857 86 G HN 0.941 nan 8.290 nan 0.000 0.499 87 T N -2.297 112.143 114.554 -0.190 0.000 2.883 87 T HA 0.670 5.021 4.350 0.001 0.000 0.296 87 T C -0.972 173.564 174.700 -0.274 0.000 1.117 87 T CA -0.723 61.307 62.100 -0.117 0.000 1.006 87 T CB 1.820 70.642 68.868 -0.076 0.000 1.191 87 T HN 0.529 nan 8.240 nan 0.000 0.508 88 F N 1.449 121.224 119.950 -0.293 0.000 2.541 88 F HA 0.482 5.009 4.527 -0.000 0.000 0.378 88 F C 1.491 177.010 175.800 -0.469 0.000 1.068 88 F CA -0.155 57.622 58.000 -0.371 0.000 1.199 88 F CB 0.630 39.495 39.000 -0.224 0.000 1.091 88 F HN 0.914 nan 8.300 nan 0.000 0.555 89 A N 3.220 125.608 122.820 -0.720 0.000 2.044 89 A HA 0.680 5.000 4.320 0.001 0.000 0.213 89 A C 0.698 177.987 177.584 -0.493 0.000 1.169 89 A CA 0.856 52.438 52.037 -0.758 0.000 0.724 89 A CB -0.041 18.087 19.000 -1.453 0.000 0.840 89 A HN 0.814 nan 8.150 nan 0.000 0.463 90 A N -0.874 121.661 122.820 -0.475 0.000 2.597 90 A HA 0.712 5.032 4.320 0.001 0.000 0.292 90 A C -0.772 176.793 177.584 -0.033 0.000 1.057 90 A CA -0.387 51.546 52.037 -0.173 0.000 0.674 90 A CB 0.945 19.819 19.000 -0.210 0.000 1.278 90 A HN 0.907 nan 8.150 nan 0.000 0.416 100 G N 0.415 109.127 108.800 -0.146 0.000 4.890 100 G HA2 -0.200 3.760 3.960 0.001 0.000 0.221 100 G HA3 -0.200 3.760 3.960 0.001 0.000 0.221 100 G C 0.194 175.099 174.900 0.008 0.000 1.472 100 G CA 0.589 45.658 45.100 -0.053 0.000 0.962 100 G HN 0.888 nan 8.290 nan 0.000 0.671 101 N N 0.913 119.657 118.700 0.073 0.000 2.906 101 N HA 0.595 5.336 4.740 0.001 0.000 0.327 101 N C -1.603 174.083 175.510 0.293 0.000 1.344 101 N CA -0.170 52.967 53.050 0.145 0.000 0.823 101 N CB 1.530 40.099 38.487 0.136 0.000 1.351 101 N HN 0.337 nan 8.380 nan 0.000 0.604 102 D N 0.284 120.888 120.400 0.339 0.000 2.472 102 D HA 0.209 4.850 4.640 0.001 0.000 0.248 102 D C -1.154 175.358 176.300 0.353 0.000 1.271 102 D CA -0.338 53.955 54.000 0.487 0.000 0.888 102 D CB 0.422 41.566 40.800 0.574 0.000 1.337 102 D HN 0.562 nan 8.370 nan 0.000 0.526 103 R N 0.750 121.457 120.500 0.344 0.000 2.739 103 R HA 0.962 5.302 4.340 0.001 0.000 0.271 103 R C -1.581 174.935 176.300 0.360 0.000 1.010 103 R CA -1.146 55.157 56.100 0.338 0.000 0.897 103 R CB 1.578 32.088 30.300 0.351 0.000 1.236 103 R HN 0.113 nan 8.270 nan 0.000 0.466 104 A N 1.376 124.391 122.820 0.326 0.000 2.586 104 A HA 0.671 4.992 4.320 0.001 0.000 0.290 104 A C -2.210 175.438 177.584 0.107 0.000 1.086 104 A CA -0.748 51.419 52.037 0.215 0.000 0.665 104 A CB 1.600 20.763 19.000 0.273 0.000 1.279 104 A HN 0.841 nan 8.150 nan 0.000 0.423 105 W N 0.724 121.805 121.300 -0.365 0.000 3.022 105 W HA 0.694 5.356 4.660 0.002 0.000 0.335 105 W C -2.389 173.714 176.519 -0.693 0.000 1.133 105 W CA -1.016 56.042 57.345 -0.478 0.000 1.219 105 W CB 0.886 30.122 29.460 -0.373 0.000 1.409 105 W HN 0.565 nan 8.180 nan 0.000 0.507 106 V N 3.698 123.019 119.914 -0.987 0.000 2.417 106 V HA 0.302 4.422 4.120 0.001 0.000 0.291 106 V C 0.347 175.904 176.094 -0.894 0.000 1.024 106 V CA -0.571 60.986 62.300 -1.239 0.000 0.861 106 V CB 1.571 32.331 31.823 -1.772 0.000 0.985 106 V HN 0.544 nan 8.190 nan 0.000 0.436 107 S N 6.172 121.362 115.700 -0.850 0.000 2.499 107 S HA 0.773 5.244 4.470 0.001 0.000 0.279 107 S C -0.558 173.880 174.600 -0.270 0.000 1.219 107 S CA -0.682 57.232 58.200 -0.477 0.000 1.062 107 S CB 1.067 64.007 63.200 -0.434 0.000 0.978 107 S HN 0.470 nan 8.310 nan 0.000 0.489 108 L N 2.253 123.411 121.223 -0.109 0.000 2.358 108 L HA 0.541 4.881 4.340 0.001 0.000 0.268 108 L C 1.135 177.989 176.870 -0.026 0.000 1.032 108 L CA -0.953 53.850 54.840 -0.063 0.000 0.805 108 L CB 1.517 43.581 42.059 0.008 0.000 1.253 108 L HN 0.893 nan 8.230 nan 0.000 0.452 109 T N -2.595 111.949 114.554 -0.016 0.000 2.813 109 T HA 0.062 4.413 4.350 0.001 0.000 0.297 109 T C 1.073 175.778 174.700 0.008 0.000 1.036 109 T CA -0.523 61.574 62.100 -0.005 0.000 1.044 109 T CB 1.004 69.870 68.868 -0.004 0.000 0.993 109 T HN 0.540 nan 8.240 nan 0.000 0.535 110 S N 0.895 116.600 115.700 0.009 0.000 2.442 110 S HA -0.001 4.470 4.470 0.001 0.000 0.236 110 S C 2.231 176.838 174.600 0.012 0.000 1.007 110 S CA 0.760 58.968 58.200 0.012 0.000 0.965 110 S CB -0.748 62.457 63.200 0.009 0.000 0.773 110 S HN 0.903 nan 8.310 nan 0.000 0.504 111 A N 0.775 123.601 122.820 0.010 0.000 2.235 111 A HA 0.078 4.399 4.320 0.001 0.000 0.208 111 A C 0.912 178.503 177.584 0.012 0.000 1.172 111 A CA 0.297 52.340 52.037 0.010 0.000 0.786 111 A CB 0.005 19.010 19.000 0.009 0.000 0.804 111 A HN 0.314 nan 8.150 nan 0.000 0.479 112 Q N 0.271 120.081 119.800 0.018 0.000 2.354 112 Q HA 0.304 4.645 4.340 0.001 0.000 0.244 112 Q C -0.724 175.287 176.000 0.019 0.000 0.969 112 Q CA 0.388 56.205 55.803 0.023 0.000 0.885 112 Q CB 0.468 29.230 28.738 0.039 0.000 1.241 112 Q HN 0.170 nan 8.270 nan 0.000 0.461 113 T N 2.589 117.151 114.554 0.013 0.000 2.770 113 T HA 0.451 4.802 4.350 0.001 0.000 0.297 113 T C 0.279 174.982 174.700 0.005 0.000 0.997 113 T CA -0.521 61.581 62.100 0.003 0.000 0.949 113 T CB 0.294 69.155 68.868 -0.012 0.000 0.941 113 T HN 0.243 nan 8.240 nan 0.000 0.457 114 L N 4.525 125.756 121.223 0.013 0.000 2.349 114 L HA 0.563 4.904 4.340 0.001 0.000 0.275 114 L C -0.280 176.590 176.870 0.000 0.000 1.115 114 L CA -0.600 54.253 54.840 0.022 0.000 0.820 114 L CB 0.641 42.723 42.059 0.038 0.000 1.135 114 L HN 0.398 nan 8.230 nan 0.000 0.445 115 L N 4.421 125.641 121.223 -0.004 0.000 2.388 115 L HA 0.440 4.780 4.340 0.001 0.000 0.264 115 L C -2.152 174.720 176.870 0.003 0.000 0.998 115 L CA -1.569 53.252 54.840 -0.031 0.000 0.817 115 L CB 2.694 44.701 42.059 -0.086 0.000 1.338 115 L HN 0.378 nan 8.230 nan 0.000 0.414 116 P HA 0.198 nan 4.420 nan 0.000 0.220 116 P C -0.808 176.521 177.300 0.049 0.000 1.778 116 P CA 0.010 63.133 63.100 0.037 0.000 0.912 116 P CB -0.063 31.645 31.700 0.013 0.000 1.861 117 R N -0.688 119.847 120.500 0.057 0.000 2.774 117 R HA 0.662 5.003 4.340 0.001 0.000 0.272 117 R C -1.159 175.222 176.300 0.136 0.000 1.000 117 R CA -1.096 55.055 56.100 0.085 0.000 0.906 117 R CB 2.380 32.667 30.300 -0.023 0.000 1.227 117 R HN -0.133 nan 8.270 nan 0.000 0.468 118 V N 1.289 121.309 119.914 0.176 0.000 2.604 118 V HA 0.528 4.648 4.120 0.001 0.000 0.305 118 V C -0.064 176.107 176.094 0.128 0.000 1.043 118 V CA -0.866 61.509 62.300 0.126 0.000 0.888 118 V CB 1.827 33.736 31.823 0.143 0.000 0.995 118 V HN 0.957 nan 8.190 nan 0.000 0.429 119 A N 3.449 126.308 122.820 0.064 0.000 2.425 119 A HA 0.562 4.882 4.320 0.001 0.000 0.249 119 A C 0.822 178.286 177.584 -0.200 0.000 1.084 119 A CA 0.876 52.868 52.037 -0.075 0.000 0.781 119 A CB 0.285 19.252 19.000 -0.055 0.000 1.019 119 A HN 1.356 nan 8.150 nan 0.000 0.490 120 S N -0.313 115.025 115.700 -0.604 0.000 2.509 120 S HA -0.161 4.309 4.470 0.001 0.000 0.588 120 S C -0.255 173.740 174.600 -1.007 0.000 3.389 120 S CA 1.571 59.387 58.200 -0.640 0.000 3.588 120 S CB -0.631 62.375 63.200 -0.324 0.000 0.347 120 S HN 0.971 nan 8.310 nan 0.000 1.726 121 F N -0.930 118.945 119.950 -0.125 0.000 2.613 121 F HA 0.612 5.139 4.527 0.000 0.000 0.310 121 F C -0.156 175.581 175.800 -0.106 0.000 1.085 121 F CA -0.898 57.034 58.000 -0.113 0.000 0.945 121 F CB 1.898 40.859 39.000 -0.064 0.000 1.298 121 F HN 0.332 nan 8.300 nan 0.000 0.455 122 V N 1.167 121.149 119.914 0.113 0.000 2.417 122 V HA 0.428 4.549 4.120 0.001 0.000 0.291 122 V C -0.268 175.900 176.094 0.124 0.000 1.024 122 V CA -0.748 61.601 62.300 0.082 0.000 0.861 122 V CB 1.699 33.577 31.823 0.091 0.000 0.985 122 V HN 0.806 nan 8.190 nan 0.000 0.436 123 T N 4.399 119.009 114.554 0.093 0.000 2.832 123 T HA 0.321 4.671 4.350 0.001 0.000 0.296 123 T C 0.078 174.826 174.700 0.080 0.000 0.968 123 T CA -0.193 61.950 62.100 0.072 0.000 1.107 123 T CB 1.122 70.014 68.868 0.041 0.000 0.916 123 T HN 0.392 nan 8.240 nan 0.000 0.517 124 V N 5.674 125.639 119.914 0.085 0.000 2.455 124 V HA 0.216 4.337 4.120 0.001 0.000 0.273 124 V C 1.344 177.452 176.094 0.023 0.000 1.045 124 V CA -0.151 62.192 62.300 0.072 0.000 0.976 124 V CB 0.779 32.662 31.823 0.099 0.000 0.993 124 V HN 0.788 nan 8.190 nan 0.000 0.475 125 R N 2.880 123.385 120.500 0.009 0.000 2.373 125 R HA 0.416 4.756 4.340 0.001 0.000 0.221 125 R C 0.679 176.965 176.300 -0.023 0.000 0.893 125 R CA 0.676 56.774 56.100 -0.003 0.000 1.049 125 R CB 1.396 31.700 30.300 0.006 0.000 1.119 125 R HN 0.897 nan 8.270 nan 0.000 0.535 126 G N -0.384 108.388 108.800 -0.048 0.000 2.323 126 G HA2 0.001 3.961 3.960 0.001 0.000 0.291 126 G HA3 0.001 3.961 3.960 0.001 0.000 0.291 126 G C -1.080 173.762 174.900 -0.097 0.000 1.278 126 G CA -0.087 44.976 45.100 -0.063 0.000 0.860 126 G HN -0.019 nan 8.290 nan 0.000 0.504 127 S N -0.715 114.935 115.700 -0.082 0.000 2.740 127 S HA 0.434 4.904 4.470 0.001 0.000 0.244 127 S C 0.125 174.701 174.600 -0.040 0.000 1.101 127 S CA 0.161 58.306 58.200 -0.091 0.000 1.123 127 S CB 0.437 63.564 63.200 -0.122 0.000 1.012 127 S HN 0.767 nan 8.310 nan 0.000 0.491 128 T N 2.914 117.455 114.554 -0.021 0.000 2.902 128 T HA 0.119 4.470 4.350 0.001 0.000 0.301 128 T C 0.076 174.787 174.700 0.018 0.000 1.012 128 T CA 0.243 62.343 62.100 -0.000 0.000 1.151 128 T CB 0.564 69.436 68.868 0.007 0.000 0.946 128 T HN 0.595 nan 8.240 nan 0.000 0.542 129 E N 1.686 121.903 120.200 0.028 0.000 2.316 129 E HA 0.438 4.788 4.350 0.001 0.000 0.275 129 E C -0.032 176.607 176.600 0.064 0.000 1.029 129 E CA -0.713 55.721 56.400 0.057 0.000 0.871 129 E CB 0.532 30.264 29.700 0.054 0.000 1.022 129 E HN 0.736 nan 8.360 nan 0.000 0.418 130 A N 3.246 126.121 122.820 0.092 0.000 2.286 130 A HA 0.643 4.964 4.320 0.001 0.000 0.286 130 A C -0.162 177.473 177.584 0.085 0.000 1.097 130 A CA 0.012 52.101 52.037 0.087 0.000 0.821 130 A CB 1.026 20.091 19.000 0.109 0.000 1.076 130 A HN 0.753 nan 8.150 nan 0.000 0.490 131 A N 0.265 123.125 122.820 0.066 0.000 2.242 131 A HA 0.598 4.918 4.320 0.001 0.000 0.304 131 A C 0.159 177.778 177.584 0.058 0.000 1.100 131 A CA -0.468 51.600 52.037 0.052 0.000 0.860 131 A CB 0.044 19.067 19.000 0.038 0.000 1.168 131 A HN 1.078 nan 8.150 nan 0.000 0.503 132 V N 0.498 120.435 119.914 0.040 0.000 2.673 132 V HA 0.398 4.519 4.120 0.001 0.000 0.303 132 V C 1.605 177.726 176.094 0.045 0.000 1.046 132 V CA 1.946 64.269 62.300 0.038 0.000 1.126 132 V CB 0.234 32.067 31.823 0.017 0.000 0.934 132 V HN 1.940 nan 8.190 nan 0.000 0.487 133 G N 3.381 112.214 108.800 0.055 0.000 2.234 133 G HA2 -0.132 3.829 3.960 0.001 0.000 0.235 133 G HA3 -0.132 3.829 3.960 0.001 0.000 0.235 133 G C 0.488 175.426 174.900 0.064 0.000 0.997 133 G CA 0.209 45.341 45.100 0.053 0.000 0.623 133 G HN 1.524 nan 8.290 nan 0.000 0.514 134 A N 0.462 123.327 122.820 0.076 0.000 2.425 134 A HA 0.790 5.111 4.320 0.001 0.000 0.242 134 A C 0.933 178.575 177.584 0.096 0.000 1.077 134 A CA 1.147 53.232 52.037 0.081 0.000 0.781 134 A CB 0.413 19.468 19.000 0.090 0.000 1.020 134 A HN 2.105 nan 8.150 nan 0.000 0.494 135 A N 0.532 123.401 122.820 0.081 0.000 2.316 135 A HA 0.616 4.936 4.320 0.001 0.000 0.284 135 A C -0.101 177.538 177.584 0.090 0.000 1.115 135 A CA -0.173 51.911 52.037 0.078 0.000 0.812 135 A CB 0.662 19.695 19.000 0.055 0.000 1.064 135 A HN 2.043 nan 8.150 nan 0.000 0.489 136 V N 1.248 121.215 119.914 0.088 0.000 3.178 136 V HA 0.589 4.710 4.120 0.001 0.000 0.302 136 V C -0.886 175.161 176.094 -0.077 0.000 1.262 136 V CA -0.491 61.854 62.300 0.075 0.000 1.030 136 V CB 1.882 33.839 31.823 0.223 0.000 1.074 136 V HN 1.209 nan 8.190 nan 0.000 0.438 137 c N 3.291 121.761 118.600 -0.216 0.000 2.913 137 c HA 0.968 5.539 4.570 0.001 0.000 0.322 137 c C -0.358 173.283 174.090 -0.748 0.000 1.292 137 c CA -0.797 55.197 56.329 -0.560 0.000 1.649 137 c CB 1.949 44.001 42.510 -0.763 0.000 2.139 137 c HN 1.092 nan 8.230 nan 0.000 0.475 138 R N 0.299 120.201 120.500 -0.998 0.000 2.774 138 R HA 0.846 5.187 4.340 0.001 0.000 0.272 138 R C -1.173 174.753 176.300 -0.623 0.000 1.000 138 R CA -0.276 55.227 56.100 -0.995 0.000 0.906 138 R CB 1.583 30.808 30.300 -1.791 0.000 1.227 138 R HN 0.588 nan 8.270 nan 0.000 0.468 139 S N -0.141 115.352 115.700 -0.344 0.000 2.547 139 S HA 0.878 5.348 4.470 0.001 0.000 0.281 139 S C -1.008 173.526 174.600 -0.110 0.000 1.118 139 S CA -0.130 57.997 58.200 -0.122 0.000 0.947 139 S CB 1.722 64.947 63.200 0.041 0.000 1.053 139 S HN 1.008 nan 8.310 nan 0.000 0.482 140 G N 2.309 111.066 108.800 -0.072 0.000 2.623 140 G HA2 0.429 4.389 3.960 0.001 0.000 0.290 140 G HA3 0.429 4.389 3.960 0.001 0.000 0.290 140 G C -0.187 174.690 174.900 -0.038 0.000 1.437 140 G CA -0.756 44.314 45.100 -0.050 0.000 0.798 140 G HN 0.717 nan 8.290 nan 0.000 0.488 141 R N -1.018 119.462 120.500 -0.033 0.000 2.280 141 R HA 0.159 4.499 4.340 0.001 0.000 0.207 141 R C 1.370 177.652 176.300 -0.030 0.000 1.043 141 R CA 2.111 58.191 56.100 -0.033 0.000 1.006 141 R CB -0.616 29.662 30.300 -0.036 0.000 0.885 141 R HN 0.352 nan 8.270 nan 0.000 0.467 142 T N -0.585 113.954 114.554 -0.027 0.000 3.053 142 T HA 0.079 4.429 4.350 0.001 0.000 0.236 142 T C 0.731 175.418 174.700 -0.023 0.000 0.996 142 T CA 1.001 63.088 62.100 -0.022 0.000 1.185 142 T CB 0.022 68.881 68.868 -0.015 0.000 0.892 142 T HN 0.548 nan 8.240 nan 0.000 0.432 157 Y N 2.385 122.613 120.300 -0.120 0.000 2.367 157 Y HA 0.653 5.204 4.550 0.001 0.000 0.342 157 Y C -0.228 175.588 175.900 -0.140 0.000 0.979 157 Y CA -0.355 57.659 58.100 -0.143 0.000 1.161 157 Y CB 0.982 39.367 38.460 -0.125 0.000 1.155 157 Y HN 0.258 nan 8.280 nan 0.000 0.503 158 Q N 5.148 124.667 119.800 -0.468 0.000 2.394 158 Q HA 0.513 4.854 4.340 0.001 0.000 0.273 158 Q C -1.159 174.556 176.000 -0.475 0.000 1.089 158 Q CA -0.591 55.005 55.803 -0.345 0.000 0.812 158 Q CB 2.345 30.933 28.738 -0.249 0.000 1.353 158 Q HN 0.723 nan 8.270 nan 0.000 0.438 159 c N -0.065 118.362 118.600 -0.288 0.000 2.848 159 c HA 1.032 5.603 4.570 0.001 0.000 0.317 159 c C 0.758 174.778 174.090 -0.117 0.000 1.260 159 c CA -0.185 55.994 56.329 -0.249 0.000 1.656 159 c CB 1.842 44.262 42.510 -0.151 0.000 2.174 159 c HN 1.044 nan 8.230 nan 0.000 0.479 160 G N 0.416 109.186 108.800 -0.050 0.000 2.474 160 G HA2 0.705 4.666 3.960 0.001 0.000 0.234 160 G HA3 0.705 4.666 3.960 0.001 0.000 0.234 160 G C -0.913 174.038 174.900 0.084 0.000 1.204 160 G CA 0.490 45.608 45.100 0.030 0.000 0.939 160 G HN 1.050 nan 8.290 nan 0.000 0.491 161 T N -1.916 112.716 114.554 0.130 0.000 2.883 161 T HA 0.716 5.066 4.350 0.001 0.000 0.296 161 T C -0.579 174.239 174.700 0.198 0.000 1.117 161 T CA -0.658 61.529 62.100 0.144 0.000 1.006 161 T CB 1.671 70.595 68.868 0.093 0.000 1.191 161 T HN 0.584 nan 8.240 nan 0.000 0.508 162 I N 2.585 123.270 120.570 0.191 0.000 2.416 162 I HA 0.247 4.418 4.170 0.001 0.000 0.288 162 I C 1.554 177.728 176.117 0.094 0.000 1.051 162 I CA -0.395 61.011 61.300 0.177 0.000 1.375 162 I CB 1.641 39.751 38.000 0.183 0.000 1.407 162 I HN 1.043 nan 8.210 nan 0.000 0.516 163 T N 1.712 116.303 114.554 0.061 0.000 2.971 163 T HA 0.577 4.928 4.350 0.001 0.000 0.252 163 T C 0.299 174.998 174.700 -0.002 0.000 1.022 163 T CA -0.057 62.063 62.100 0.032 0.000 0.980 163 T CB 0.578 69.469 68.868 0.039 0.000 1.044 163 T HN 0.671 nan 8.240 nan 0.000 0.501 164 A N 0.355 123.155 122.820 -0.034 0.000 2.599 164 A HA 0.687 5.008 4.320 0.001 0.000 0.294 164 A C -1.617 175.899 177.584 -0.113 0.000 1.055 164 A CA -1.086 50.916 52.037 -0.059 0.000 0.683 164 A CB 1.294 20.261 19.000 -0.055 0.000 1.278 164 A HN 0.175 nan 8.150 nan 0.000 0.412 165 K N 0.393 120.730 120.400 -0.105 0.000 2.350 165 K HA 0.567 4.887 4.320 0.001 0.000 0.241 165 K C 0.062 176.590 176.600 -0.119 0.000 0.994 165 K CA -0.829 55.374 56.287 -0.140 0.000 0.839 165 K CB 1.650 34.090 32.500 -0.101 0.000 1.244 165 K HN 0.892 nan 8.250 nan 0.000 0.443 166 N N 0.491 119.111 118.700 -0.133 0.000 2.740 166 N HA -0.168 4.572 4.740 0.001 0.000 0.248 166 N C -1.127 174.320 175.510 -0.104 0.000 1.062 166 N CA -0.208 52.779 53.050 -0.105 0.000 0.704 166 N CB -0.441 38.001 38.487 -0.075 0.000 0.968 166 N HN 0.144 nan 8.380 nan 0.000 0.547 167 V N 0.990 120.826 119.914 -0.130 0.000 2.567 167 V HA 0.270 4.390 4.120 0.001 0.000 0.289 167 V C 0.913 176.933 176.094 -0.125 0.000 1.049 167 V CA -0.036 62.192 62.300 -0.119 0.000 0.969 167 V CB 1.749 33.494 31.823 -0.131 0.000 0.995 167 V HN 0.119 nan 8.190 nan 0.000 0.471 168 T N 4.033 118.516 114.554 -0.118 0.000 2.799 168 T HA 0.614 4.965 4.350 0.001 0.000 0.286 168 T C 0.053 174.639 174.700 -0.191 0.000 0.973 168 T CA -0.161 61.854 62.100 -0.140 0.000 1.035 168 T CB 1.253 70.051 68.868 -0.116 0.000 0.932 168 T HN 0.930 nan 8.240 nan 0.000 0.469 169 A N 3.778 126.415 122.820 -0.305 0.000 2.304 169 A HA 0.568 4.889 4.320 0.001 0.000 0.323 169 A C 0.174 177.462 177.584 -0.493 0.000 1.195 169 A CA -0.857 50.895 52.037 -0.474 0.000 0.826 169 A CB 0.420 18.891 19.000 -0.882 0.000 1.184 169 A HN 0.723 nan 8.150 nan 0.000 0.496 170 N N 2.540 121.059 118.700 -0.301 0.000 2.918 170 N HA 0.214 4.954 4.740 0.001 0.000 0.247 170 N C -1.037 174.437 175.510 -0.060 0.000 1.117 170 N CA 0.371 53.321 53.050 -0.166 0.000 1.005 170 N CB 0.069 38.508 38.487 -0.082 0.000 1.297 170 N HN 0.676 nan 8.380 nan 0.000 0.513 171 Y N 0.338 120.638 120.300 0.000 0.000 2.298 171 Y HA 0.323 4.874 4.550 0.002 0.000 0.329 171 Y C 1.498 177.403 175.900 0.009 0.000 1.293 171 Y CA -1.192 56.922 58.100 0.025 0.000 1.388 171 Y CB 0.693 39.206 38.460 0.088 0.000 1.309 171 Y HN 0.326 nan 8.280 nan 0.000 0.544 175 G N 0.514 109.287 108.800 -0.044 0.000 2.345 175 G HA2 0.472 4.432 3.960 0.001 0.000 0.310 175 G HA3 0.472 4.432 3.960 0.001 0.000 0.310 175 G C -1.100 173.736 174.900 -0.107 0.000 1.476 175 G CA -0.457 44.588 45.100 -0.091 0.000 0.978 175 G HN 0.469 nan 8.290 nan 0.000 0.656 176 A N -0.777 121.973 122.820 -0.116 0.000 2.386 176 A HA 0.679 5.000 4.320 0.001 0.000 0.248 176 A C 0.244 177.733 177.584 -0.159 0.000 1.082 176 A CA 0.007 51.955 52.037 -0.149 0.000 0.789 176 A CB 0.869 19.800 19.000 -0.115 0.000 1.025 176 A HN 1.740 nan 8.150 nan 0.000 0.490 177 V N 3.703 123.500 119.914 -0.194 0.000 2.444 177 V HA 0.412 4.532 4.120 0.001 0.000 0.294 177 V C 0.226 176.250 176.094 -0.116 0.000 1.022 177 V CA -0.560 61.678 62.300 -0.103 0.000 0.850 177 V CB 1.308 33.148 31.823 0.028 0.000 0.992 177 V HN 1.004 nan 8.190 nan 0.000 0.426 178 R N 2.395 122.853 120.500 -0.070 0.000 2.782 178 R HA 0.656 4.997 4.340 0.001 0.000 0.258 178 R C 1.049 177.313 176.300 -0.062 0.000 1.055 178 R CA -0.168 55.887 56.100 -0.075 0.000 1.065 178 R CB 1.432 31.697 30.300 -0.059 0.000 1.172 178 R HN 1.017 nan 8.270 nan 0.000 0.510 179 G N 0.783 109.537 108.800 -0.077 0.000 2.160 179 G HA2 -0.258 3.703 3.960 0.001 0.000 0.251 179 G HA3 -0.258 3.703 3.960 0.001 0.000 0.251 179 G C 0.044 174.876 174.900 -0.114 0.000 1.008 179 G CA 0.120 45.173 45.100 -0.080 0.000 0.724 179 G HN 0.305 nan 8.290 nan 0.000 0.514 180 L N 0.233 121.372 121.223 -0.141 0.000 2.439 180 L HA 0.533 4.874 4.340 0.001 0.000 0.261 180 L C 0.897 177.553 176.870 -0.356 0.000 1.153 180 L CA -0.382 54.323 54.840 -0.226 0.000 0.808 180 L CB 0.997 42.951 42.059 -0.175 0.000 1.126 180 L HN 0.109 nan 8.230 nan 0.000 0.460 181 T N 1.227 115.379 114.554 -0.669 0.000 2.867 181 T HA 0.258 4.608 4.350 0.001 0.000 0.282 181 T C -0.433 173.790 174.700 -0.794 0.000 1.000 181 T CA -0.448 61.167 62.100 -0.809 0.000 1.042 181 T CB 1.557 69.632 68.868 -1.322 0.000 0.973 181 T HN 0.489 nan 8.240 nan 0.000 0.465 182 Q N 1.396 120.943 119.800 -0.421 0.000 2.282 182 Q HA 0.648 4.989 4.340 0.001 0.000 0.260 182 Q C -0.496 175.458 176.000 -0.077 0.000 0.964 182 Q CA -0.739 54.926 55.803 -0.229 0.000 0.880 182 Q CB 1.279 29.949 28.738 -0.113 0.000 1.286 182 Q HN 0.866 nan 8.270 nan 0.000 0.445 183 G N 2.232 111.072 108.800 0.067 0.000 2.714 183 G HA2 0.482 4.443 3.960 0.001 0.000 0.292 183 G HA3 0.482 4.443 3.960 0.001 0.000 0.292 183 G C -1.215 173.868 174.900 0.304 0.000 1.308 183 G CA -0.766 44.519 45.100 0.310 0.000 0.964 183 G HN 0.800 nan 8.290 nan 0.000 0.484 191 c N 0.503 119.093 118.600 -0.017 0.000 2.470 191 c HA 0.818 5.388 4.570 0.001 0.000 0.350 191 c C 0.637 174.722 174.090 -0.007 0.000 1.341 191 c CA -0.890 55.448 56.329 0.015 0.000 2.440 191 c CB 0.018 42.533 42.510 0.008 0.000 2.295 191 c HN 0.897 nan 8.230 nan 0.000 0.645 192 R N 0.930 121.439 120.500 0.016 0.000 2.370 192 R HA 0.445 4.786 4.340 0.001 0.000 0.309 192 R C 1.277 177.578 176.300 0.001 0.000 1.059 192 R CA 1.163 57.268 56.100 0.008 0.000 0.981 192 R CB 0.359 30.656 30.300 -0.005 0.000 0.972 192 R HN 1.335 nan 8.270 nan 0.000 0.437 193 G N 2.602 111.404 108.800 0.004 0.000 2.307 193 G HA2 -0.218 3.742 3.960 0.001 0.000 0.210 193 G HA3 -0.218 3.742 3.960 0.001 0.000 0.210 193 G C 0.548 175.444 174.900 -0.007 0.000 1.005 193 G CA -0.089 44.999 45.100 -0.020 0.000 0.634 193 G HN 0.584 nan 8.290 nan 0.000 0.496 194 D N 1.558 121.971 120.400 0.022 0.000 2.348 194 D HA 0.169 4.809 4.640 0.001 0.000 0.216 194 D C 1.495 177.843 176.300 0.081 0.000 0.970 194 D CA 0.917 54.939 54.000 0.036 0.000 0.889 194 D CB -0.054 40.772 40.800 0.044 0.000 0.912 194 D HN 0.415 nan 8.370 nan 0.000 0.524 195 S N -0.676 115.085 115.700 0.101 0.000 2.561 195 S HA 0.270 4.741 4.470 0.001 0.000 0.294 195 S C 1.635 176.291 174.600 0.094 0.000 1.294 195 S CA 0.707 58.991 58.200 0.139 0.000 1.055 195 S CB 0.899 64.180 63.200 0.135 0.000 0.819 195 S HN 0.459 nan 8.310 nan 0.000 0.503 196 G N 1.856 110.738 108.800 0.137 0.000 2.253 196 G HA2 -0.200 3.760 3.960 0.001 0.000 0.251 196 G HA3 -0.200 3.760 3.960 0.001 0.000 0.251 196 G C 0.437 175.422 174.900 0.140 0.000 0.998 196 G CA 0.003 45.202 45.100 0.164 0.000 0.621 196 G HN 1.157 nan 8.290 nan 0.000 0.524 197 G N 0.239 109.104 108.800 0.107 0.000 2.634 197 G HA2 0.533 4.493 3.960 0.001 0.000 0.255 197 G HA3 0.533 4.493 3.960 0.001 0.000 0.255 197 G C 0.495 175.394 174.900 -0.003 0.000 1.205 197 G CA 0.758 45.859 45.100 0.003 0.000 0.884 197 G HN 1.010 nan 8.290 nan 0.000 0.549 198 S N -0.799 114.775 115.700 -0.211 0.000 2.572 198 S HA 0.248 4.719 4.470 0.001 0.000 0.279 198 S C -1.138 173.457 174.600 -0.009 0.000 1.341 198 S CA 0.127 58.148 58.200 -0.297 0.000 1.043 198 S CB 0.738 63.633 63.200 -0.508 0.000 0.887 198 S HN 0.475 nan 8.310 nan 0.000 0.516 199 W N 1.757 123.038 121.300 -0.032 0.000 2.619 199 W HA 0.737 5.398 4.660 0.001 0.000 0.327 199 W C -0.362 176.143 176.519 -0.023 0.000 1.027 199 W CA -0.473 56.750 57.345 -0.203 0.000 1.233 199 W CB 1.008 30.053 29.460 -0.692 0.000 1.370 199 W HN 0.527 nan 8.180 nan 0.000 0.453 200 I N 2.692 123.338 120.570 0.126 0.000 2.913 200 I HA 0.492 4.662 4.170 0.001 0.000 0.302 200 I C 0.106 176.279 176.117 0.093 0.000 1.246 200 I CA -0.627 60.770 61.300 0.160 0.000 1.010 200 I CB 2.027 40.181 38.000 0.257 0.000 1.259 200 I HN 0.366 nan 8.210 nan 0.000 0.434 201 T N 1.145 115.756 114.554 0.094 0.000 2.874 201 T HA 0.225 4.575 4.350 0.001 0.000 0.281 201 T C 1.191 175.949 174.700 0.097 0.000 0.994 201 T CA 0.057 62.207 62.100 0.082 0.000 1.015 201 T CB 1.432 70.343 68.868 0.073 0.000 1.028 201 T HN 0.715 nan 8.240 nan 0.000 0.523 202 S N 0.598 116.353 115.700 0.093 0.000 2.442 202 S HA 0.114 4.585 4.470 0.001 0.000 0.236 202 S C 1.250 175.895 174.600 0.076 0.000 1.007 202 S CA 0.105 58.365 58.200 0.100 0.000 0.965 202 S CB -0.890 62.361 63.200 0.086 0.000 0.773 202 S HN 1.141 nan 8.310 nan 0.000 0.504 208 Q N 1.302 121.122 119.800 0.035 0.000 2.322 208 Q HA 0.618 4.959 4.340 0.001 0.000 0.256 208 Q C 0.280 176.273 176.000 -0.011 0.000 0.960 208 Q CA -0.233 55.570 55.803 -0.001 0.000 0.934 208 Q CB 1.721 30.467 28.738 0.013 0.000 1.200 208 Q HN 0.403 nan 8.270 nan 0.000 0.435 209 A N 3.326 126.075 122.820 -0.118 0.000 2.454 209 A HA 0.102 4.423 4.320 0.001 0.000 0.260 209 A C 0.822 178.328 177.584 -0.130 0.000 1.106 209 A CA -0.040 51.847 52.037 -0.250 0.000 0.780 209 A CB 0.353 18.831 19.000 -0.871 0.000 1.044 209 A HN 0.600 nan 8.150 nan 0.000 0.498 210 Q N 1.548 121.355 119.800 0.012 0.000 2.390 210 Q HA 0.292 4.633 4.340 0.001 0.000 0.216 210 Q C 0.923 176.985 176.000 0.102 0.000 0.916 210 Q CA 1.200 57.021 55.803 0.031 0.000 0.911 210 Q CB 0.687 29.369 28.738 -0.093 0.000 1.035 210 Q HN 1.120 nan 8.270 nan 0.000 0.541 211 G N -0.088 108.798 108.800 0.144 0.000 2.317 211 G HA2 0.370 4.330 3.960 0.001 0.000 0.293 211 G HA3 0.370 4.330 3.960 0.001 0.000 0.293 211 G C -1.665 173.461 174.900 0.376 0.000 1.287 211 G CA -0.200 45.080 45.100 0.301 0.000 0.850 211 G HN 0.141 nan 8.290 nan 0.000 0.515 212 V N -2.755 117.376 119.914 0.362 0.000 2.735 212 V HA 0.836 4.957 4.120 0.001 0.000 0.310 212 V C 0.306 176.610 176.094 0.351 0.000 1.061 212 V CA -0.952 61.558 62.300 0.351 0.000 0.913 212 V CB 1.622 33.627 31.823 0.302 0.000 1.005 212 V HN 1.244 nan 8.190 nan 0.000 0.428 213 M N 3.716 123.579 119.600 0.437 0.000 2.290 213 M HA 0.213 4.694 4.480 0.001 0.000 0.356 213 M C 1.027 177.538 176.300 0.350 0.000 1.448 213 M CA 1.399 56.984 55.300 0.474 0.000 0.993 213 M CB 0.866 33.750 32.600 0.473 0.000 1.934 213 M HN 1.101 nan 8.290 nan 0.000 0.461 214 S N 2.683 118.590 115.700 0.346 0.000 2.694 214 S HA 0.706 5.177 4.470 0.001 0.000 0.225 214 S C 0.432 175.235 174.600 0.338 0.000 1.012 214 S CA 0.364 58.797 58.200 0.388 0.000 0.896 214 S CB 0.063 63.501 63.200 0.395 0.000 0.838 214 S HN 0.990 nan 8.310 nan 0.000 0.604 215 G N -1.739 107.256 108.800 0.325 0.000 2.490 215 G HA2 0.513 4.473 3.960 0.001 0.000 0.308 215 G HA3 0.513 4.473 3.960 0.001 0.000 0.308 215 G C 0.113 175.167 174.900 0.257 0.000 1.286 215 G CA 0.089 45.333 45.100 0.240 0.000 0.825 215 G HN 1.128 nan 8.290 nan 0.000 0.479 216 G N -1.609 107.323 108.800 0.221 0.000 4.432 216 G HA2 0.367 4.328 3.960 0.001 0.000 0.158 216 G HA3 0.367 4.328 3.960 0.001 0.000 0.158 216 G C 1.455 176.433 174.900 0.129 0.000 1.637 216 G CA 1.133 46.336 45.100 0.172 0.000 0.900 216 G HN 1.924 nan 8.290 nan 0.000 0.292 217 G N 1.290 110.094 108.800 0.007 0.000 2.615 217 G HA2 0.276 4.237 3.960 0.001 0.000 0.213 217 G HA3 0.276 4.237 3.960 0.001 0.000 0.213 217 G C 0.516 175.423 174.900 0.012 0.000 1.135 217 G CA 1.614 46.718 45.100 0.007 0.000 0.772 217 G HN 1.085 nan 8.290 nan 0.000 0.542 218 N N -1.807 116.903 118.700 0.016 0.000 3.157 218 N HA 0.337 5.078 4.740 0.001 0.000 0.291 218 N C -0.281 175.246 175.510 0.029 0.000 1.515 218 N CA -0.742 52.322 53.050 0.023 0.000 0.807 218 N CB 0.440 38.935 38.487 0.014 0.000 1.672 218 N HN -0.081 nan 8.380 nan 0.000 0.592 219 N N -1.630 117.091 118.700 0.036 0.000 2.282 219 N HA 0.169 4.909 4.740 0.001 0.000 0.240 219 N C -1.098 174.430 175.510 0.030 0.000 1.182 219 N CA -0.471 52.602 53.050 0.039 0.000 0.874 219 N CB -0.515 38.005 38.487 0.056 0.000 1.126 219 N HN 0.486 nan 8.380 nan 0.000 0.516 220 c N 0.957 119.568 118.600 0.019 0.000 2.492 220 c HA 0.696 5.266 4.570 0.001 0.000 0.362 220 c C 1.451 175.548 174.090 0.011 0.000 1.207 220 c CA -0.180 56.155 56.329 0.011 0.000 1.626 220 c CB -1.262 41.249 42.510 0.001 0.000 2.239 220 c HN 0.662 nan 8.230 nan 0.000 0.547 221 A N 2.401 125.238 122.820 0.029 0.000 1.937 221 A HA 0.097 4.418 4.320 0.001 0.000 0.198 221 A C 2.033 179.642 177.584 0.041 0.000 1.635 221 A CA 0.655 52.715 52.037 0.038 0.000 1.111 221 A CB -0.716 18.306 19.000 0.036 0.000 1.165 221 A HN 0.754 nan 8.150 nan 0.000 0.460 222 S N 0.146 115.866 115.700 0.033 0.000 2.440 222 S HA -0.185 4.286 4.470 0.001 0.000 0.238 222 S C 1.387 176.006 174.600 0.031 0.000 1.010 222 S CA 1.596 59.815 58.200 0.030 0.000 0.972 222 S CB -0.331 62.883 63.200 0.023 0.000 0.774 222 S HN 0.610 nan 8.310 nan 0.000 0.501 223 Q N 0.028 119.847 119.800 0.032 0.000 2.219 223 Q HA 0.286 4.627 4.340 0.001 0.000 0.209 223 Q C -0.028 175.996 176.000 0.040 0.000 0.854 223 Q CA -0.231 55.591 55.803 0.031 0.000 0.960 223 Q CB 0.565 29.319 28.738 0.027 0.000 1.116 223 Q HN 0.496 nan 8.270 nan 0.000 0.500 224 R N 0.386 120.917 120.500 0.051 0.000 2.457 224 R HA 0.395 4.735 4.340 0.001 0.000 0.284 224 R C -0.354 175.992 176.300 0.077 0.000 1.024 224 R CA -0.145 55.995 56.100 0.068 0.000 1.025 224 R CB 1.518 31.867 30.300 0.082 0.000 1.063 224 R HN -0.144 nan 8.270 nan 0.000 0.493 225 S N 0.962 116.713 115.700 0.084 0.000 2.774 225 S HA 0.299 4.770 4.470 0.001 0.000 0.297 225 S C -1.192 173.480 174.600 0.120 0.000 1.143 225 S CA -0.556 57.691 58.200 0.079 0.000 1.090 225 S CB 0.897 64.127 63.200 0.049 0.000 1.019 225 S HN 0.500 nan 8.310 nan 0.000 0.482 226 S N 5.354 121.155 115.700 0.169 0.000 2.530 226 S HA 0.570 5.041 4.470 0.001 0.000 0.322 226 S C -0.662 174.030 174.600 0.153 0.000 1.085 226 S CA -0.616 57.745 58.200 0.268 0.000 1.096 226 S CB 0.658 64.145 63.200 0.479 0.000 0.988 226 S HN 0.720 nan 8.310 nan 0.000 0.466 227 L N 4.480 125.767 121.223 0.106 0.000 2.334 227 L HA 0.728 5.069 4.340 0.001 0.000 0.276 227 L C -0.681 176.156 176.870 -0.055 0.000 1.014 227 L CA -0.949 53.847 54.840 -0.073 0.000 0.815 227 L CB 1.042 43.100 42.059 -0.002 0.000 1.268 227 L HN 0.659 nan 8.230 nan 0.000 0.428 228 F N -0.528 119.195 119.950 -0.380 0.000 2.577 228 F HA 0.710 5.238 4.527 0.001 0.000 0.318 228 F C -0.329 175.377 175.800 -0.156 0.000 1.065 228 F CA -1.257 56.517 58.000 -0.377 0.000 0.929 228 F CB 1.323 39.762 39.000 -0.935 0.000 1.237 228 F HN 0.346 nan 8.300 nan 0.000 0.468 229 E N 2.113 122.440 120.200 0.213 0.000 2.259 229 E HA 0.316 4.667 4.350 0.001 0.000 0.281 229 E C -0.610 176.153 176.600 0.271 0.000 1.027 229 E CA -0.395 56.108 56.400 0.172 0.000 0.838 229 E CB 0.753 30.586 29.700 0.223 0.000 1.066 229 E HN 0.652 nan 8.360 nan 0.000 0.401 230 R N 3.553 124.156 120.500 0.171 0.000 2.585 230 R HA -0.001 4.339 4.340 0.001 0.000 0.275 230 R C 0.916 177.330 176.300 0.190 0.000 1.018 230 R CA -0.214 56.011 56.100 0.209 0.000 1.072 230 R CB 0.340 30.696 30.300 0.092 0.000 0.953 230 R HN 0.618 nan 8.270 nan 0.000 0.419 231 L N 3.516 124.848 121.223 0.181 0.000 2.109 231 L HA -0.142 4.198 4.340 0.001 0.000 0.207 231 L C 1.875 178.784 176.870 0.065 0.000 1.086 231 L CA 1.720 56.636 54.840 0.127 0.000 0.760 231 L CB -0.304 41.782 42.059 0.046 0.000 0.910 231 L HN 0.627 nan 8.230 nan 0.000 0.437 232 Q N 0.193 120.017 119.800 0.041 0.000 2.062 232 Q HA -0.204 4.137 4.340 0.001 0.000 0.209 232 Q C -0.473 175.528 176.000 0.002 0.000 0.996 232 Q CA 2.696 58.505 55.803 0.010 0.000 0.859 232 Q CB -1.399 27.342 28.738 0.005 0.000 0.920 232 Q HN 0.473 nan 8.270 nan 0.000 0.415 233 P HA -0.150 nan 4.420 nan 0.000 0.218 233 P C 0.628 177.904 177.300 -0.040 0.000 1.149 233 P CA 1.212 64.301 63.100 -0.019 0.000 0.817 233 P CB -0.201 31.495 31.700 -0.006 0.000 0.785 234 I N 1.314 121.896 120.570 0.020 0.000 3.472 234 I HA -0.132 4.038 4.170 0.001 0.000 0.313 234 I C 1.913 178.044 176.117 0.024 0.000 1.173 234 I CA 0.614 61.947 61.300 0.057 0.000 1.198 234 I CB -1.270 36.853 38.000 0.205 0.000 0.992 234 I HN 0.023 nan 8.210 nan 0.000 0.538 235 S N 0.625 116.285 115.700 -0.068 0.000 2.763 235 S HA -0.498 3.973 4.470 0.001 0.000 0.352 235 S C 1.827 176.353 174.600 -0.123 0.000 1.440 235 S CA 2.424 60.576 58.200 -0.079 0.000 1.096 235 S CB -0.865 62.298 63.200 -0.060 0.000 0.986 235 S HN 0.754 nan 8.310 nan 0.000 0.464 236 Q N 0.416 120.092 119.800 -0.206 0.000 2.096 236 Q HA -0.126 4.215 4.340 0.001 0.000 0.204 236 Q C 1.430 177.199 176.000 -0.385 0.000 0.982 236 Q CA 1.947 57.531 55.803 -0.365 0.000 0.850 236 Q CB -0.178 28.200 28.738 -0.601 0.000 0.901 236 Q HN 0.941 nan 8.270 nan 0.000 0.422 237 Y N -1.500 118.764 120.300 -0.061 0.000 2.485 237 Y HA 0.321 4.872 4.550 0.002 0.000 0.260 237 Y C 1.064 176.833 175.900 -0.219 0.000 1.173 237 Y CA -0.163 57.856 58.100 -0.135 0.000 1.252 237 Y CB 1.088 39.390 38.460 -0.263 0.000 1.123 237 Y HN 0.274 nan 8.280 nan 0.000 0.524 238 G N 1.456 110.221 108.800 -0.059 0.000 2.225 238 G HA2 -0.280 3.681 3.960 0.001 0.000 0.264 238 G HA3 -0.280 3.681 3.960 0.001 0.000 0.264 238 G C -0.286 174.525 174.900 -0.149 0.000 1.060 238 G CA -0.066 44.983 45.100 -0.086 0.000 0.833 238 G HN 0.287 nan 8.290 nan 0.000 0.498 239 L N -0.047 121.073 121.223 -0.171 0.000 2.375 239 L HA 0.721 5.061 4.340 0.001 0.000 0.268 239 L C 0.571 177.367 176.870 -0.124 0.000 1.058 239 L CA -0.776 53.935 54.840 -0.215 0.000 0.803 239 L CB 1.861 43.771 42.059 -0.247 0.000 1.212 239 L HN 0.140 nan 8.230 nan 0.000 0.451 240 S N 1.566 117.202 115.700 -0.107 0.000 2.482 240 S HA 0.496 4.967 4.470 0.001 0.000 0.303 240 S C -0.632 173.937 174.600 -0.051 0.000 1.091 240 S CA -0.560 57.599 58.200 -0.069 0.000 1.057 240 S CB 1.876 65.043 63.200 -0.056 0.000 1.031 240 S HN 0.299 nan 8.310 nan 0.000 0.485 241 L N 3.532 124.725 121.223 -0.049 0.000 2.426 241 L HA 0.367 4.708 4.340 0.001 0.000 0.271 241 L C -0.493 176.368 176.870 -0.015 0.000 1.169 241 L CA 0.162 54.980 54.840 -0.036 0.000 0.836 241 L CB 0.678 42.684 42.059 -0.088 0.000 1.112 241 L HN 0.447 nan 8.230 nan 0.000 0.465 242 V N 4.196 124.121 119.914 0.017 0.000 2.488 242 V HA 0.409 4.529 4.120 0.001 0.000 0.277 242 V C 0.474 176.576 176.094 0.014 0.000 1.046 242 V CA 0.028 62.339 62.300 0.018 0.000 0.986 242 V CB 0.831 32.678 31.823 0.040 0.000 0.989 242 V HN 1.004 nan 8.190 nan 0.000 0.475 243 T N 2.193 116.747 114.554 0.000 0.000 2.926 243 T HA 0.920 5.270 4.350 0.001 0.000 0.289 243 T C -0.096 174.603 174.700 -0.002 0.000 1.054 243 T CA -0.261 61.839 62.100 -0.001 0.000 1.015 243 T CB 2.228 71.088 68.868 -0.013 0.000 1.167 243 T HN 0.916 nan 8.240 nan 0.000 0.526 244 G N 0.000 108.800 108.800 -0.000 0.000 5.446 244 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 244 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 244 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 244 G HN 0.000 nan 8.290 nan 0.000 0.925