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 1p10_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 XXGQAQGVAS 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 0.000 175.498 175.510 -0.020 0.000 1.280 15 N CA 0.000 53.042 53.050 -0.013 0.000 0.885 15 N CB 0.000 38.475 38.487 -0.020 0.000 1.341 16 I N 2.222 122.778 120.570 -0.022 0.000 2.291 16 I HA 0.376 4.546 4.170 0.001 0.000 0.292 16 I C 0.012 176.099 176.117 -0.051 0.000 1.064 16 I CA -0.500 60.771 61.300 -0.049 0.000 1.269 16 I CB 0.400 38.397 38.000 -0.005 0.000 1.418 16 I HN 0.151 nan 8.210 nan 0.000 0.485 17 V N 4.966 124.842 119.914 -0.064 0.000 2.680 17 V HA 0.583 4.704 4.120 0.001 0.000 0.309 17 V C 0.775 176.821 176.094 -0.080 0.000 1.052 17 V CA -0.826 61.461 62.300 -0.022 0.000 0.908 17 V CB 2.173 34.035 31.823 0.065 0.000 1.001 17 V HN 0.882 nan 8.190 nan 0.000 0.431 18 G N 2.050 110.807 108.800 -0.072 0.000 2.414 18 G HA2 0.498 4.459 3.960 0.001 0.000 0.236 18 G HA3 0.498 4.459 3.960 0.001 0.000 0.236 18 G C 0.441 175.265 174.900 -0.127 0.000 1.293 18 G CA 0.879 45.867 45.100 -0.187 0.000 0.869 18 G HN 1.723 nan 8.290 nan 0.000 0.556 30 E N 2.616 122.816 120.200 -0.001 0.000 2.366 30 E HA 0.462 4.813 4.350 0.001 0.000 0.266 30 E C -1.801 174.862 176.600 0.105 0.000 1.051 30 E CA -0.340 56.069 56.400 0.015 0.000 0.884 30 E CB 1.064 30.756 29.700 -0.014 0.000 1.006 30 E HN 0.571 nan 8.360 nan 0.000 0.417 31 Y N 0.113 120.395 120.300 -0.029 0.000 2.571 31 Y HA 0.525 5.075 4.550 -0.000 0.000 0.341 31 Y C -1.097 174.835 175.900 0.053 0.000 1.076 31 Y CA -1.058 57.053 58.100 0.019 0.000 1.029 31 Y CB 0.991 39.481 38.460 0.049 0.000 1.308 31 Y HN 0.415 nan 8.280 nan 0.000 0.461 32 S N 2.078 117.808 115.700 0.049 0.000 2.664 32 S HA 0.842 5.313 4.470 0.001 0.000 0.304 32 S C -1.182 173.471 174.600 0.089 0.000 1.099 32 S CA -0.708 57.463 58.200 -0.049 0.000 1.003 32 S CB 1.808 65.008 63.200 -0.000 0.000 1.092 32 S HN 0.608 nan 8.310 nan 0.000 0.525 33 I N 1.894 122.478 120.570 0.024 0.000 2.418 33 I HA 0.422 4.592 4.170 0.001 0.000 0.287 33 I C -0.354 175.770 176.117 0.012 0.000 1.008 33 I CA -0.351 60.999 61.300 0.083 0.000 1.104 33 I CB 1.199 39.196 38.000 -0.004 0.000 1.264 33 I HN 0.689 nan 8.210 nan 0.000 0.438 34 N N 4.653 123.370 118.700 0.029 0.000 2.716 34 N HA -0.247 4.494 4.740 0.001 0.000 0.250 34 N C -0.016 175.494 175.510 -0.001 0.000 1.033 34 N CA 0.782 53.835 53.050 0.004 0.000 0.727 34 N CB -1.143 37.327 38.487 -0.027 0.000 0.950 34 N HN 0.813 nan 8.380 nan 0.000 0.541 40 S N 0.247 115.908 115.700 -0.066 0.000 2.589 40 S HA 0.590 5.061 4.470 0.001 0.000 0.265 40 S C -0.312 174.210 174.600 -0.130 0.000 1.342 40 S CA 0.249 58.395 58.200 -0.089 0.000 1.005 40 S CB 0.292 63.431 63.200 -0.102 0.000 0.909 40 S HN 0.456 nan 8.310 nan 0.000 0.555 41 L N 0.704 121.836 121.223 -0.152 0.000 2.362 41 L HA 0.648 4.989 4.340 0.001 0.000 0.271 41 L C -0.578 176.125 176.870 -0.279 0.000 1.002 41 L CA -0.614 54.093 54.840 -0.220 0.000 0.818 41 L CB 1.821 43.798 42.059 -0.137 0.000 1.298 41 L HN 0.662 nan 8.230 nan 0.000 0.420 42 c N -0.226 118.090 118.600 -0.473 0.000 3.335 42 c HA 0.699 5.269 4.570 0.001 0.000 0.356 42 c C -0.383 173.564 174.090 -0.239 0.000 1.570 42 c CA -0.488 55.623 56.329 -0.363 0.000 1.271 42 c CB 2.657 44.946 42.510 -0.370 0.000 1.873 42 c HN 0.835 nan 8.230 nan 0.000 0.439 43 S N 0.148 115.866 115.700 0.030 0.000 2.536 43 S HA 0.612 5.082 4.470 0.001 0.000 0.298 43 S C -0.753 173.949 174.600 0.170 0.000 1.083 43 S CA -0.501 57.756 58.200 0.094 0.000 0.995 43 S CB 1.516 64.718 63.200 0.003 0.000 1.058 43 S HN 0.524 nan 8.310 nan 0.000 0.488 44 V N 2.834 122.706 119.914 -0.071 0.000 2.655 44 V HA 0.262 4.382 4.120 0.001 0.000 0.300 44 V C 1.467 177.385 176.094 -0.292 0.000 1.044 44 V CA 0.640 62.665 62.300 -0.457 0.000 1.095 44 V CB 0.767 32.131 31.823 -0.765 0.000 0.952 44 V HN 1.123 nan 8.190 nan 0.000 0.485 45 G N 3.643 112.309 108.800 -0.223 0.000 2.658 45 G HA2 0.172 4.133 3.960 0.001 0.000 0.217 45 G HA3 0.172 4.133 3.960 0.001 0.000 0.217 45 G C -0.294 174.076 174.900 -0.885 0.000 1.319 45 G CA 0.340 45.206 45.100 -0.391 0.000 0.885 45 G HN 0.468 nan 8.290 nan 0.000 0.553 46 F N -0.403 119.609 119.950 0.104 0.000 2.608 46 F HA 0.551 5.079 4.527 0.001 0.000 0.309 46 F C 0.235 176.106 175.800 0.118 0.000 1.103 46 F CA -0.933 57.118 58.000 0.084 0.000 0.954 46 F CB 2.002 41.053 39.000 0.085 0.000 1.267 46 F HN 0.035 nan 8.300 nan 0.000 0.444 47 S N 0.674 116.536 115.700 0.271 0.000 2.596 47 S HA 0.350 4.820 4.470 0.001 0.000 0.260 47 S C 1.228 175.934 174.600 0.178 0.000 1.336 47 S CA 0.056 58.375 58.200 0.199 0.000 0.993 47 S CB 1.077 64.351 63.200 0.123 0.000 0.923 47 S HN 0.817 nan 8.310 nan 0.000 0.567 48 A N 1.178 124.001 122.820 0.005 0.000 2.285 48 A HA -0.013 4.308 4.320 0.001 0.000 0.214 48 A C 0.954 178.554 177.584 0.026 0.000 1.188 48 A CA 0.941 52.985 52.037 0.012 0.000 0.707 48 A CB -0.923 18.085 19.000 0.014 0.000 0.771 48 A HN 0.665 nan 8.150 nan 0.000 0.488 49 T N 1.080 115.658 114.554 0.040 0.000 2.856 49 T HA 0.401 4.751 4.350 0.001 0.000 0.292 49 T C -0.015 174.734 174.700 0.083 0.000 0.980 49 T CA -0.389 61.758 62.100 0.079 0.000 1.091 49 T CB 1.283 70.249 68.868 0.162 0.000 0.936 49 T HN 0.355 nan 8.240 nan 0.000 0.503 50 K N 1.190 121.645 120.400 0.091 0.000 2.098 50 K HA 0.710 5.031 4.320 0.001 0.000 0.261 50 K C 0.395 177.089 176.600 0.157 0.000 0.987 50 K CA -0.760 55.583 56.287 0.092 0.000 0.916 50 K CB 1.455 33.994 32.500 0.066 0.000 1.039 50 K HN 0.808 nan 8.250 nan 0.000 0.455 51 G N 0.997 109.896 108.800 0.164 0.000 2.548 51 G HA2 0.586 4.547 3.960 0.001 0.000 0.301 51 G HA3 0.586 4.547 3.960 0.001 0.000 0.301 51 G C -1.954 173.080 174.900 0.223 0.000 1.349 51 G CA -0.830 44.386 45.100 0.194 0.000 0.792 51 G HN 0.489 nan 8.290 nan 0.000 0.481 52 F N -0.580 119.415 119.950 0.075 0.000 2.619 52 F HA 0.778 5.304 4.527 -0.000 0.000 0.308 52 F C -0.478 175.353 175.800 0.051 0.000 1.097 52 F CA -1.673 56.340 58.000 0.021 0.000 0.953 52 F CB 1.271 40.217 39.000 -0.090 0.000 1.287 52 F HN 0.689 nan 8.300 nan 0.000 0.446 53 V N 0.153 120.306 119.914 0.398 0.000 2.617 53 V HA 0.919 5.040 4.120 0.001 0.000 0.298 53 V C -0.229 176.087 176.094 0.370 0.000 1.048 53 V CA 0.073 62.569 62.300 0.326 0.000 0.964 53 V CB 0.900 32.931 31.823 0.347 0.000 1.004 53 V HN 1.239 nan 8.190 nan 0.000 0.466 54 T N 1.285 116.003 114.554 0.274 0.000 2.637 54 T HA 0.715 5.065 4.350 0.001 0.000 0.303 54 T C -0.739 174.107 174.700 0.244 0.000 1.288 54 T CA 0.055 62.324 62.100 0.281 0.000 1.040 54 T CB 1.491 70.585 68.868 0.378 0.000 1.644 54 T HN 1.516 nan 8.240 nan 0.000 0.480 55 A N 0.163 123.100 122.820 0.196 0.000 2.331 55 A HA 0.615 4.936 4.320 0.001 0.000 0.283 55 A C 1.464 179.089 177.584 0.069 0.000 1.142 55 A CA 0.300 52.388 52.037 0.086 0.000 0.812 55 A CB 0.308 19.226 19.000 -0.137 0.000 1.074 55 A HN 1.031 nan 8.150 nan 0.000 0.497 56 G N 0.866 109.746 108.800 0.134 0.000 2.422 56 G HA2 -0.255 3.706 3.960 0.001 0.000 0.218 56 G HA3 -0.255 3.706 3.960 0.001 0.000 0.218 56 G C 1.245 176.120 174.900 -0.042 0.000 1.146 56 G CA 1.264 46.480 45.100 0.194 0.000 0.769 56 G HN 1.049 nan 8.290 nan 0.000 0.547 57 H N -0.710 118.124 119.070 -0.394 0.000 2.561 57 H HA 0.029 4.586 4.556 0.001 0.000 0.278 57 H C 1.949 177.057 175.328 -0.366 0.000 1.014 57 H CA 0.984 56.511 56.048 -0.867 0.000 1.211 57 H CB -0.753 27.997 29.762 -1.687 0.000 1.365 57 H HN 0.300 nan 8.280 nan 0.000 0.594 58 c N 1.022 119.343 118.600 -0.465 0.000 2.446 58 c HA 0.305 4.875 4.570 0.001 0.000 0.279 58 c C 1.697 175.602 174.090 -0.310 0.000 1.366 58 c CA 0.681 56.863 56.329 -0.245 0.000 1.763 58 c CB -0.647 41.893 42.510 0.050 0.000 1.929 58 c HN 0.839 nan 8.230 nan 0.000 0.509 63 V N 2.186 122.072 119.914 -0.046 0.000 2.843 63 V HA 0.142 4.262 4.120 0.001 0.000 0.305 63 V C 0.601 176.680 176.094 -0.025 0.000 1.120 63 V CA 0.788 63.083 62.300 -0.008 0.000 1.254 63 V CB -0.913 30.905 31.823 -0.009 0.000 0.901 63 V HN 1.148 nan 8.190 nan 0.000 0.503 64 N N 1.846 120.540 118.700 -0.010 0.000 2.407 64 N HA -0.131 4.610 4.740 0.001 0.000 0.284 64 N C -0.706 174.805 175.510 0.001 0.000 1.508 64 N CA 0.600 53.640 53.050 -0.016 0.000 0.779 64 N CB -0.454 38.016 38.487 -0.028 0.000 0.916 64 N HN 0.812 nan 8.380 nan 0.000 0.474 65 T N 0.627 115.233 114.554 0.087 0.000 2.879 65 T HA 0.725 5.076 4.350 0.001 0.000 0.290 65 T C -0.201 174.610 174.700 0.185 0.000 0.993 65 T CA -0.431 61.734 62.100 0.109 0.000 0.975 65 T CB 1.738 70.641 68.868 0.058 0.000 0.981 65 T HN 0.613 nan 8.240 nan 0.000 0.439 66 A N 3.807 126.750 122.820 0.205 0.000 2.301 66 A HA 0.860 5.180 4.320 0.001 0.000 0.312 66 A C 0.162 177.880 177.584 0.223 0.000 1.182 66 A CA -0.625 51.602 52.037 0.316 0.000 0.826 66 A CB 0.738 19.859 19.000 0.203 0.000 1.134 66 A HN 0.820 nan 8.150 nan 0.000 0.501 81 G N 3.914 112.743 108.800 0.048 0.000 2.295 81 G HA2 0.058 4.019 3.960 0.001 0.000 0.287 81 G HA3 0.058 4.019 3.960 0.001 0.000 0.287 81 G C 1.079 175.996 174.900 0.029 0.000 1.055 81 G CA 0.824 45.943 45.100 0.030 0.000 0.922 81 G HN 2.006 nan 8.290 nan 0.000 0.503 82 G N -1.982 106.839 108.800 0.035 0.000 2.245 82 G HA2 0.139 4.100 3.960 0.001 0.000 0.264 82 G HA3 0.139 4.100 3.960 0.001 0.000 0.264 82 G C 0.817 175.737 174.900 0.033 0.000 0.985 82 G CA 1.385 46.503 45.100 0.030 0.000 0.625 82 G HN 2.384 nan 8.290 nan 0.000 0.536 83 A N -0.068 122.774 122.820 0.038 0.000 2.312 83 A HA 0.785 5.106 4.320 0.001 0.000 0.328 83 A C 0.418 178.030 177.584 0.047 0.000 1.158 83 A CA -0.010 52.049 52.037 0.036 0.000 0.821 83 A CB 1.585 20.603 19.000 0.030 0.000 1.170 83 A HN 1.109 nan 8.150 nan 0.000 0.490 84 V N 2.718 122.656 119.914 0.040 0.000 2.572 84 V HA 0.182 4.303 4.120 0.001 0.000 0.291 84 V C 1.361 177.479 176.094 0.040 0.000 1.039 84 V CA 0.822 63.149 62.300 0.044 0.000 1.055 84 V CB 0.944 32.786 31.823 0.031 0.000 0.969 84 V HN 1.036 nan 8.190 nan 0.000 0.482 85 V N 1.767 121.711 119.914 0.050 0.000 3.484 85 V HA 0.813 4.933 4.120 0.001 0.000 0.252 85 V C 0.672 176.768 176.094 0.004 0.000 1.282 85 V CA 0.975 63.300 62.300 0.041 0.000 1.104 85 V CB 0.210 32.078 31.823 0.075 0.000 0.868 85 V HN 1.096 nan 8.190 nan 0.000 0.457 86 G N 0.255 109.044 108.800 -0.018 0.000 2.325 86 G HA2 0.529 4.489 3.960 0.001 0.000 0.295 86 G HA3 0.529 4.489 3.960 0.001 0.000 0.295 86 G C -0.761 174.084 174.900 -0.091 0.000 1.274 86 G CA 0.267 45.313 45.100 -0.090 0.000 0.857 86 G HN 0.915 nan 8.290 nan 0.000 0.499 87 T N -2.263 112.189 114.554 -0.171 0.000 2.883 87 T HA 0.669 5.019 4.350 0.001 0.000 0.296 87 T C -0.973 173.585 174.700 -0.237 0.000 1.117 87 T CA -0.727 61.318 62.100 -0.092 0.000 1.006 87 T CB 1.848 70.675 68.868 -0.069 0.000 1.191 87 T HN 0.498 nan 8.240 nan 0.000 0.508 88 F N 1.395 121.173 119.950 -0.287 0.000 2.541 88 F HA 0.478 5.005 4.527 -0.000 0.000 0.378 88 F C 1.512 177.027 175.800 -0.474 0.000 1.068 88 F CA -0.074 57.701 58.000 -0.374 0.000 1.199 88 F CB 0.665 39.532 39.000 -0.221 0.000 1.091 88 F HN 0.911 nan 8.300 nan 0.000 0.555 89 A N 3.354 125.739 122.820 -0.726 0.000 1.997 89 A HA 0.655 4.975 4.320 0.001 0.000 0.212 89 A C 0.755 178.038 177.584 -0.501 0.000 1.178 89 A CA 0.927 52.507 52.037 -0.763 0.000 0.698 89 A CB -0.077 18.037 19.000 -1.478 0.000 0.842 89 A HN 0.781 nan 8.150 nan 0.000 0.458 90 A N -1.025 121.467 122.820 -0.546 0.000 2.610 90 A HA 0.750 5.071 4.320 0.001 0.000 0.291 90 A C -0.702 176.839 177.584 -0.072 0.000 1.086 90 A CA -0.341 51.551 52.037 -0.241 0.000 0.677 90 A CB 1.043 19.852 19.000 -0.318 0.000 1.278 90 A HN 0.924 nan 8.150 nan 0.000 0.414 100 G N 0.381 109.098 108.800 -0.138 0.000 4.365 100 G HA2 -0.194 3.767 3.960 0.001 0.000 0.214 100 G HA3 -0.194 3.767 3.960 0.001 0.000 0.214 100 G C 0.155 175.066 174.900 0.017 0.000 1.450 100 G CA 0.561 45.634 45.100 -0.045 0.000 0.937 100 G HN 0.892 nan 8.290 nan 0.000 0.625 101 N N 0.929 119.677 118.700 0.081 0.000 2.815 101 N HA 0.589 5.330 4.740 0.001 0.000 0.315 101 N C -1.591 174.104 175.510 0.309 0.000 1.320 101 N CA -0.236 52.906 53.050 0.154 0.000 0.846 101 N CB 1.557 40.130 38.487 0.144 0.000 1.344 101 N HN 0.308 nan 8.380 nan 0.000 0.593 102 D N 0.316 120.926 120.400 0.351 0.000 2.517 102 D HA 0.194 4.834 4.640 0.001 0.000 0.263 102 D C -1.067 175.444 176.300 0.352 0.000 1.233 102 D CA -0.344 53.948 54.000 0.485 0.000 0.849 102 D CB 0.375 41.515 40.800 0.567 0.000 1.261 102 D HN 0.534 nan 8.370 nan 0.000 0.516 103 R N 0.497 121.205 120.500 0.347 0.000 2.774 103 R HA 0.962 5.303 4.340 0.001 0.000 0.272 103 R C -1.508 175.016 176.300 0.375 0.000 1.000 103 R CA -1.131 55.175 56.100 0.342 0.000 0.906 103 R CB 1.760 32.261 30.300 0.335 0.000 1.227 103 R HN 0.073 nan 8.270 nan 0.000 0.468 104 A N 1.563 124.592 122.820 0.348 0.000 2.601 104 A HA 0.665 4.986 4.320 0.001 0.000 0.291 104 A C -2.205 175.461 177.584 0.136 0.000 1.075 104 A CA -0.769 51.411 52.037 0.238 0.000 0.671 104 A CB 1.682 20.851 19.000 0.283 0.000 1.277 104 A HN 0.843 nan 8.150 nan 0.000 0.417 105 W N 0.920 122.026 121.300 -0.324 0.000 3.138 105 W HA 0.676 5.337 4.660 0.002 0.000 0.331 105 W C -2.425 173.678 176.519 -0.693 0.000 1.166 105 W CA -0.984 56.089 57.345 -0.454 0.000 1.212 105 W CB 0.817 30.086 29.460 -0.317 0.000 1.399 105 W HN 0.553 nan 8.180 nan 0.000 0.514 106 V N 3.846 123.148 119.914 -1.019 0.000 2.459 106 V HA 0.338 4.459 4.120 0.001 0.000 0.295 106 V C 0.328 175.891 176.094 -0.885 0.000 1.029 106 V CA -0.564 60.993 62.300 -1.239 0.000 0.874 106 V CB 1.568 32.335 31.823 -1.761 0.000 0.985 106 V HN 0.539 nan 8.190 nan 0.000 0.438 107 S N 5.923 121.132 115.700 -0.818 0.000 2.508 107 S HA 0.790 5.261 4.470 0.001 0.000 0.284 107 S C -0.571 173.878 174.600 -0.251 0.000 1.192 107 S CA -0.724 57.217 58.200 -0.433 0.000 1.070 107 S CB 1.162 64.135 63.200 -0.378 0.000 1.004 107 S HN 0.467 nan 8.310 nan 0.000 0.493 108 L N 2.345 123.508 121.223 -0.100 0.000 2.387 108 L HA 0.531 4.871 4.340 0.001 0.000 0.266 108 L C 1.203 178.061 176.870 -0.020 0.000 1.059 108 L CA -0.930 53.878 54.840 -0.053 0.000 0.801 108 L CB 1.292 43.360 42.059 0.014 0.000 1.223 108 L HN 0.884 nan 8.230 nan 0.000 0.456 109 T N -2.649 111.898 114.554 -0.012 0.000 2.766 109 T HA 0.062 4.412 4.350 0.001 0.000 0.295 109 T C 1.121 175.827 174.700 0.011 0.000 1.024 109 T CA -0.481 61.618 62.100 -0.002 0.000 1.018 109 T CB 1.083 69.950 68.868 -0.001 0.000 1.002 109 T HN 0.509 nan 8.240 nan 0.000 0.532 110 S N 0.465 116.172 115.700 0.011 0.000 2.419 110 S HA -0.035 4.435 4.470 0.001 0.000 0.235 110 S C 2.260 176.867 174.600 0.013 0.000 1.019 110 S CA 0.952 59.160 58.200 0.013 0.000 0.982 110 S CB -0.949 62.257 63.200 0.010 0.000 0.789 110 S HN 0.874 nan 8.310 nan 0.000 0.490 111 A N 0.778 123.605 122.820 0.011 0.000 2.209 111 A HA 0.047 4.368 4.320 0.001 0.000 0.212 111 A C 0.897 178.489 177.584 0.013 0.000 1.158 111 A CA 0.408 52.451 52.037 0.011 0.000 0.742 111 A CB -0.023 18.983 19.000 0.010 0.000 0.790 111 A HN 0.381 nan 8.150 nan 0.000 0.472 112 Q N 0.378 120.189 119.800 0.019 0.000 2.340 112 Q HA 0.299 4.640 4.340 0.001 0.000 0.249 112 Q C -0.795 175.217 176.000 0.020 0.000 0.957 112 Q CA 0.336 56.154 55.803 0.024 0.000 0.882 112 Q CB 0.357 29.119 28.738 0.040 0.000 1.235 112 Q HN 0.165 nan 8.270 nan 0.000 0.439 113 T N 2.761 117.323 114.554 0.013 0.000 2.770 113 T HA 0.424 4.774 4.350 0.001 0.000 0.297 113 T C 0.321 175.024 174.700 0.005 0.000 0.997 113 T CA -0.537 61.565 62.100 0.003 0.000 0.949 113 T CB 0.300 69.161 68.868 -0.011 0.000 0.941 113 T HN 0.251 nan 8.240 nan 0.000 0.457 114 L N 4.628 125.859 121.223 0.013 0.000 2.349 114 L HA 0.526 4.866 4.340 0.001 0.000 0.275 114 L C -0.301 176.569 176.870 0.001 0.000 1.115 114 L CA -0.513 54.340 54.840 0.022 0.000 0.820 114 L CB 0.642 42.722 42.059 0.036 0.000 1.135 114 L HN 0.422 nan 8.230 nan 0.000 0.445 115 L N 5.072 126.293 121.223 -0.003 0.000 2.401 115 L HA 0.436 4.777 4.340 0.001 0.000 0.266 115 L C -2.053 174.820 176.870 0.005 0.000 0.991 115 L CA -1.462 53.360 54.840 -0.029 0.000 0.818 115 L CB 2.655 44.664 42.059 -0.084 0.000 1.321 115 L HN 0.390 nan 8.230 nan 0.000 0.413 116 P HA 0.161 nan 4.420 nan 0.000 0.226 116 P C -0.741 176.587 177.300 0.047 0.000 1.758 116 P CA 0.015 63.136 63.100 0.035 0.000 0.896 116 P CB -0.008 31.699 31.700 0.011 0.000 1.784 117 R N -0.749 119.784 120.500 0.055 0.000 2.808 117 R HA 0.684 5.025 4.340 0.001 0.000 0.272 117 R C -1.067 175.319 176.300 0.144 0.000 0.995 117 R CA -1.135 55.020 56.100 0.091 0.000 0.917 117 R CB 2.367 32.660 30.300 -0.011 0.000 1.217 117 R HN -0.129 nan 8.270 nan 0.000 0.471 118 V N 1.244 121.267 119.914 0.181 0.000 2.604 118 V HA 0.489 4.610 4.120 0.001 0.000 0.305 118 V C -0.084 176.083 176.094 0.121 0.000 1.043 118 V CA -0.859 61.519 62.300 0.129 0.000 0.888 118 V CB 1.820 33.731 31.823 0.146 0.000 0.995 118 V HN 0.958 nan 8.190 nan 0.000 0.429 119 A N 3.578 126.432 122.820 0.058 0.000 2.425 119 A HA 0.563 4.884 4.320 0.001 0.000 0.249 119 A C 0.816 178.298 177.584 -0.169 0.000 1.084 119 A CA 0.778 52.769 52.037 -0.076 0.000 0.781 119 A CB 0.269 19.228 19.000 -0.067 0.000 1.019 119 A HN 1.275 nan 8.150 nan 0.000 0.490 120 S N -0.485 114.856 115.700 -0.598 0.000 2.509 120 S HA -0.157 4.314 4.470 0.001 0.000 0.588 120 S C -0.273 173.744 174.600 -0.972 0.000 3.389 120 S CA 1.536 59.362 58.200 -0.623 0.000 3.588 120 S CB -0.589 62.417 63.200 -0.324 0.000 0.347 120 S HN 0.896 nan 8.310 nan 0.000 1.726 121 F N -1.080 118.798 119.950 -0.121 0.000 2.626 121 F HA 0.604 5.131 4.527 0.000 0.000 0.311 121 F C -0.194 175.544 175.800 -0.103 0.000 1.088 121 F CA -0.846 57.090 58.000 -0.107 0.000 0.949 121 F CB 1.831 40.795 39.000 -0.060 0.000 1.322 121 F HN 0.307 nan 8.300 nan 0.000 0.461 122 V N 1.141 121.125 119.914 0.117 0.000 2.384 122 V HA 0.419 4.539 4.120 0.001 0.000 0.287 122 V C -0.317 175.852 176.094 0.125 0.000 1.020 122 V CA -0.783 61.569 62.300 0.086 0.000 0.850 122 V CB 1.540 33.416 31.823 0.088 0.000 0.987 122 V HN 0.800 nan 8.190 nan 0.000 0.436 123 T N 4.444 119.054 114.554 0.093 0.000 2.851 123 T HA 0.349 4.699 4.350 0.001 0.000 0.298 123 T C 0.082 174.828 174.700 0.077 0.000 0.977 123 T CA -0.204 61.939 62.100 0.071 0.000 1.126 123 T CB 1.214 70.106 68.868 0.039 0.000 0.916 123 T HN 0.388 nan 8.240 nan 0.000 0.529 124 V N 5.358 125.320 119.914 0.080 0.000 2.432 124 V HA 0.258 4.379 4.120 0.001 0.000 0.271 124 V C 1.300 177.405 176.094 0.018 0.000 1.046 124 V CA -0.359 61.980 62.300 0.064 0.000 0.945 124 V CB 1.044 32.922 31.823 0.091 0.000 0.992 124 V HN 0.787 nan 8.190 nan 0.000 0.471 125 R N 2.791 123.293 120.500 0.004 0.000 2.279 125 R HA 0.410 4.751 4.340 0.001 0.000 0.195 125 R C 0.715 176.999 176.300 -0.026 0.000 0.905 125 R CA 0.743 56.839 56.100 -0.006 0.000 1.044 125 R CB 1.282 31.583 30.300 0.002 0.000 1.056 125 R HN 0.892 nan 8.270 nan 0.000 0.535 126 G N -0.515 108.256 108.800 -0.049 0.000 2.335 126 G HA2 0.047 4.007 3.960 0.001 0.000 0.291 126 G HA3 0.047 4.007 3.960 0.001 0.000 0.291 126 G C -1.134 173.702 174.900 -0.106 0.000 1.261 126 G CA -0.009 45.051 45.100 -0.067 0.000 0.871 126 G HN -0.008 nan 8.290 nan 0.000 0.491 127 S N -0.728 114.917 115.700 -0.092 0.000 2.794 127 S HA 0.434 4.905 4.470 0.001 0.000 0.244 127 S C -0.016 174.556 174.600 -0.048 0.000 1.045 127 S CA 0.091 58.231 58.200 -0.101 0.000 1.114 127 S CB 0.465 63.585 63.200 -0.132 0.000 1.085 127 S HN 0.717 nan 8.310 nan 0.000 0.488 128 T N 2.791 117.329 114.554 -0.028 0.000 2.870 128 T HA 0.191 4.541 4.350 0.001 0.000 0.300 128 T C -0.024 174.683 174.700 0.012 0.000 0.989 128 T CA 0.032 62.128 62.100 -0.006 0.000 1.139 128 T CB 0.816 69.685 68.868 0.002 0.000 0.920 128 T HN 0.589 nan 8.240 nan 0.000 0.537 129 E N 1.896 122.109 120.200 0.022 0.000 2.290 129 E HA 0.448 4.798 4.350 0.001 0.000 0.277 129 E C -0.059 176.574 176.600 0.056 0.000 1.035 129 E CA -0.738 55.692 56.400 0.050 0.000 0.873 129 E CB 0.540 30.270 29.700 0.050 0.000 1.029 129 E HN 0.730 nan 8.360 nan 0.000 0.419 130 A N 3.399 126.267 122.820 0.080 0.000 2.287 130 A HA 0.636 4.957 4.320 0.001 0.000 0.273 130 A C -0.143 177.487 177.584 0.077 0.000 1.091 130 A CA 0.037 52.120 52.037 0.077 0.000 0.817 130 A CB 0.978 20.036 19.000 0.096 0.000 1.069 130 A HN 0.760 nan 8.150 nan 0.000 0.492 131 A N 0.109 122.965 122.820 0.061 0.000 2.248 131 A HA 0.605 4.925 4.320 0.001 0.000 0.316 131 A C 0.106 177.721 177.584 0.051 0.000 1.101 131 A CA -0.493 51.572 52.037 0.047 0.000 0.875 131 A CB 0.104 19.125 19.000 0.034 0.000 1.207 131 A HN 1.111 nan 8.150 nan 0.000 0.504 132 V N 0.563 120.497 119.914 0.034 0.000 2.673 132 V HA 0.396 4.516 4.120 0.001 0.000 0.303 132 V C 1.619 177.736 176.094 0.040 0.000 1.046 132 V CA 1.797 64.116 62.300 0.033 0.000 1.126 132 V CB 0.110 31.940 31.823 0.013 0.000 0.934 132 V HN 1.969 nan 8.190 nan 0.000 0.487 133 G N 3.098 111.927 108.800 0.049 0.000 2.234 133 G HA2 -0.117 3.843 3.960 0.001 0.000 0.235 133 G HA3 -0.117 3.843 3.960 0.001 0.000 0.235 133 G C 0.465 175.402 174.900 0.061 0.000 0.997 133 G CA 0.198 45.328 45.100 0.050 0.000 0.623 133 G HN 1.536 nan 8.290 nan 0.000 0.514 134 A N 0.511 123.375 122.820 0.072 0.000 2.386 134 A HA 0.810 5.130 4.320 0.001 0.000 0.248 134 A C 0.969 178.610 177.584 0.095 0.000 1.082 134 A CA 1.100 53.183 52.037 0.078 0.000 0.789 134 A CB 0.427 19.478 19.000 0.085 0.000 1.025 134 A HN 2.103 nan 8.150 nan 0.000 0.490 135 A N 0.635 123.505 122.820 0.083 0.000 2.371 135 A HA 0.576 4.897 4.320 0.001 0.000 0.257 135 A C 0.021 177.667 177.584 0.102 0.000 1.089 135 A CA 0.008 52.096 52.037 0.084 0.000 0.794 135 A CB 0.476 19.512 19.000 0.062 0.000 1.029 135 A HN 2.077 nan 8.150 nan 0.000 0.488 136 V N 1.255 121.235 119.914 0.110 0.000 3.216 136 V HA 0.613 4.734 4.120 0.001 0.000 0.302 136 V C -0.876 175.208 176.094 -0.017 0.000 1.286 136 V CA -0.486 61.882 62.300 0.113 0.000 1.048 136 V CB 1.901 33.879 31.823 0.259 0.000 1.081 136 V HN 1.227 nan 8.190 nan 0.000 0.442 137 c N 2.925 121.439 118.600 -0.143 0.000 3.044 137 c HA 0.978 5.549 4.570 0.001 0.000 0.315 137 c C -0.498 173.191 174.090 -0.668 0.000 1.320 137 c CA -0.829 55.208 56.329 -0.487 0.000 1.582 137 c CB 2.027 44.135 42.510 -0.670 0.000 2.039 137 c HN 1.115 nan 8.230 nan 0.000 0.466 138 R N 0.183 120.109 120.500 -0.956 0.000 2.707 138 R HA 0.808 5.149 4.340 0.001 0.000 0.272 138 R C -1.266 174.646 176.300 -0.646 0.000 1.011 138 R CA -0.228 55.279 56.100 -0.988 0.000 0.893 138 R CB 1.576 30.775 30.300 -1.834 0.000 1.233 138 R HN 0.597 nan 8.270 nan 0.000 0.464 139 S N 0.350 115.829 115.700 -0.369 0.000 2.532 139 S HA 0.873 5.344 4.470 0.001 0.000 0.299 139 S C -0.888 173.634 174.600 -0.130 0.000 1.105 139 S CA -0.129 57.987 58.200 -0.138 0.000 1.018 139 S CB 1.582 64.794 63.200 0.019 0.000 1.021 139 S HN 0.996 nan 8.310 nan 0.000 0.483 140 G N 2.680 111.427 108.800 -0.089 0.000 2.646 140 G HA2 0.426 4.386 3.960 0.001 0.000 0.291 140 G HA3 0.426 4.386 3.960 0.001 0.000 0.291 140 G C -0.055 174.816 174.900 -0.047 0.000 1.445 140 G CA -0.795 44.265 45.100 -0.066 0.000 0.814 140 G HN 0.709 nan 8.290 nan 0.000 0.495 141 R N -0.825 119.651 120.500 -0.039 0.000 2.237 141 R HA 0.083 4.423 4.340 0.001 0.000 0.219 141 R C 1.538 177.818 176.300 -0.033 0.000 1.080 141 R CA 2.300 58.379 56.100 -0.036 0.000 0.995 141 R CB -0.819 29.458 30.300 -0.038 0.000 0.875 141 R HN 0.363 nan 8.270 nan 0.000 0.462 142 T N -0.248 114.288 114.554 -0.031 0.000 2.904 142 T HA 0.037 4.388 4.350 0.001 0.000 0.243 142 T C 0.854 175.538 174.700 -0.026 0.000 1.024 142 T CA 1.214 63.298 62.100 -0.026 0.000 1.158 142 T CB -0.116 68.741 68.868 -0.019 0.000 0.867 142 T HN 0.593 nan 8.240 nan 0.000 0.429 157 Y N 2.466 122.693 120.300 -0.121 0.000 2.404 157 Y HA 0.660 5.211 4.550 0.001 0.000 0.344 157 Y C -0.285 175.533 175.900 -0.136 0.000 0.970 157 Y CA -0.401 57.615 58.100 -0.141 0.000 1.180 157 Y CB 0.943 39.330 38.460 -0.123 0.000 1.138 157 Y HN 0.257 nan 8.280 nan 0.000 0.510 158 Q N 5.197 124.698 119.800 -0.498 0.000 2.394 158 Q HA 0.520 4.860 4.340 0.001 0.000 0.273 158 Q C -1.121 174.579 176.000 -0.501 0.000 1.089 158 Q CA -0.592 54.987 55.803 -0.373 0.000 0.812 158 Q CB 2.302 30.880 28.738 -0.266 0.000 1.353 158 Q HN 0.721 nan 8.270 nan 0.000 0.438 159 c N -0.107 118.317 118.600 -0.293 0.000 2.848 159 c HA 1.040 5.611 4.570 0.001 0.000 0.317 159 c C 0.776 174.812 174.090 -0.089 0.000 1.260 159 c CA -0.215 55.980 56.329 -0.223 0.000 1.656 159 c CB 1.787 44.221 42.510 -0.128 0.000 2.174 159 c HN 1.043 nan 8.230 nan 0.000 0.479 160 G N 0.399 109.191 108.800 -0.013 0.000 2.450 160 G HA2 0.686 4.646 3.960 0.001 0.000 0.273 160 G HA3 0.686 4.646 3.960 0.001 0.000 0.273 160 G C -0.961 174.003 174.900 0.106 0.000 1.221 160 G CA 0.451 45.585 45.100 0.057 0.000 0.900 160 G HN 1.064 nan 8.290 nan 0.000 0.483 161 T N -1.898 112.740 114.554 0.141 0.000 2.883 161 T HA 0.714 5.064 4.350 0.001 0.000 0.296 161 T C -0.512 174.298 174.700 0.183 0.000 1.117 161 T CA -0.646 61.540 62.100 0.144 0.000 1.006 161 T CB 1.709 70.633 68.868 0.093 0.000 1.191 161 T HN 0.592 nan 8.240 nan 0.000 0.508 162 I N 2.701 123.373 120.570 0.171 0.000 2.416 162 I HA 0.220 4.391 4.170 0.001 0.000 0.288 162 I C 1.638 177.801 176.117 0.077 0.000 1.051 162 I CA -0.291 61.098 61.300 0.148 0.000 1.375 162 I CB 1.516 39.608 38.000 0.153 0.000 1.407 162 I HN 1.043 nan 8.210 nan 0.000 0.516 163 T N 1.926 116.506 114.554 0.044 0.000 2.990 163 T HA 0.573 4.924 4.350 0.001 0.000 0.250 163 T C 0.344 175.037 174.700 -0.011 0.000 1.041 163 T CA 0.027 62.139 62.100 0.021 0.000 1.010 163 T CB 0.537 69.421 68.868 0.027 0.000 1.003 163 T HN 0.667 nan 8.240 nan 0.000 0.499 164 A N 0.307 123.100 122.820 -0.044 0.000 2.583 164 A HA 0.676 4.996 4.320 0.001 0.000 0.292 164 A C -1.654 175.859 177.584 -0.118 0.000 1.045 164 A CA -1.104 50.893 52.037 -0.067 0.000 0.672 164 A CB 1.234 20.196 19.000 -0.063 0.000 1.283 164 A HN 0.175 nan 8.150 nan 0.000 0.419 165 K N 0.506 120.842 120.400 -0.106 0.000 2.400 165 K HA 0.557 4.878 4.320 0.001 0.000 0.246 165 K C 0.040 176.572 176.600 -0.114 0.000 0.995 165 K CA -0.834 55.373 56.287 -0.133 0.000 0.840 165 K CB 1.679 34.124 32.500 -0.092 0.000 1.293 165 K HN 0.891 nan 8.250 nan 0.000 0.445 166 N N 0.536 119.162 118.700 -0.123 0.000 2.758 166 N HA -0.168 4.573 4.740 0.001 0.000 0.248 166 N C -1.081 174.370 175.510 -0.099 0.000 1.076 166 N CA -0.156 52.836 53.050 -0.097 0.000 0.696 166 N CB -0.431 38.015 38.487 -0.069 0.000 0.979 166 N HN 0.156 nan 8.380 nan 0.000 0.550 167 V N 0.867 120.706 119.914 -0.124 0.000 2.644 167 V HA 0.308 4.428 4.120 0.001 0.000 0.295 167 V C 0.905 176.928 176.094 -0.118 0.000 1.053 167 V CA 0.011 62.242 62.300 -0.115 0.000 0.987 167 V CB 1.788 33.531 31.823 -0.133 0.000 1.006 167 V HN 0.128 nan 8.190 nan 0.000 0.472 168 T N 3.589 118.075 114.554 -0.113 0.000 2.795 168 T HA 0.665 5.016 4.350 0.001 0.000 0.282 168 T C -0.063 174.528 174.700 -0.182 0.000 0.980 168 T CA -0.208 61.812 62.100 -0.133 0.000 1.012 168 T CB 1.411 70.212 68.868 -0.111 0.000 0.936 168 T HN 0.938 nan 8.240 nan 0.000 0.457 169 A N 3.455 126.102 122.820 -0.288 0.000 2.330 169 A HA 0.640 4.960 4.320 0.001 0.000 0.327 169 A C -0.057 177.235 177.584 -0.486 0.000 1.155 169 A CA -0.892 50.870 52.037 -0.459 0.000 0.803 169 A CB 0.544 19.036 19.000 -0.848 0.000 1.208 169 A HN 0.719 nan 8.150 nan 0.000 0.477 170 N N 2.296 120.799 118.700 -0.327 0.000 2.767 170 N HA 0.250 4.991 4.740 0.001 0.000 0.238 170 N C -1.093 174.363 175.510 -0.090 0.000 1.083 170 N CA 0.337 53.277 53.050 -0.183 0.000 0.964 170 N CB 0.191 38.626 38.487 -0.088 0.000 1.252 170 N HN 0.675 nan 8.380 nan 0.000 0.512 171 Y N 0.342 120.650 120.300 0.013 0.000 2.334 171 Y HA 0.381 4.932 4.550 0.002 0.000 0.325 171 Y C 1.456 177.369 175.900 0.022 0.000 1.308 171 Y CA -1.194 56.928 58.100 0.038 0.000 1.389 171 Y CB 0.735 39.263 38.460 0.112 0.000 1.328 171 Y HN 0.346 nan 8.280 nan 0.000 0.532 175 G N 0.450 109.230 108.800 -0.033 0.000 2.361 175 G HA2 0.472 4.433 3.960 0.001 0.000 0.305 175 G HA3 0.472 4.433 3.960 0.001 0.000 0.305 175 G C -1.129 173.716 174.900 -0.091 0.000 1.367 175 G CA -0.439 44.614 45.100 -0.079 0.000 0.951 175 G HN 0.488 nan 8.290 nan 0.000 0.615 176 A N -0.958 121.799 122.820 -0.105 0.000 2.407 176 A HA 0.667 4.987 4.320 0.001 0.000 0.248 176 A C 0.201 177.704 177.584 -0.134 0.000 1.082 176 A CA 0.039 51.997 52.037 -0.132 0.000 0.785 176 A CB 0.831 19.769 19.000 -0.104 0.000 1.020 176 A HN 1.756 nan 8.150 nan 0.000 0.489 177 V N 4.067 123.890 119.914 -0.153 0.000 2.409 177 V HA 0.351 4.471 4.120 0.001 0.000 0.290 177 V C 0.236 176.272 176.094 -0.097 0.000 1.017 177 V CA -0.535 61.721 62.300 -0.074 0.000 0.841 177 V CB 1.018 32.879 31.823 0.063 0.000 1.003 177 V HN 0.980 nan 8.190 nan 0.000 0.426 178 R N 2.339 122.806 120.500 -0.056 0.000 2.596 178 R HA 0.614 4.955 4.340 0.001 0.000 0.267 178 R C 1.167 177.437 176.300 -0.050 0.000 1.026 178 R CA 0.052 56.115 56.100 -0.061 0.000 1.087 178 R CB 1.373 31.644 30.300 -0.049 0.000 1.132 178 R HN 1.030 nan 8.270 nan 0.000 0.531 179 G N 1.055 109.815 108.800 -0.066 0.000 2.179 179 G HA2 -0.266 3.694 3.960 0.001 0.000 0.257 179 G HA3 -0.266 3.694 3.960 0.001 0.000 0.257 179 G C 0.087 174.924 174.900 -0.106 0.000 1.010 179 G CA 0.122 45.179 45.100 -0.072 0.000 0.736 179 G HN 0.332 nan 8.290 nan 0.000 0.513 180 L N 0.030 121.173 121.223 -0.133 0.000 2.453 180 L HA 0.523 4.863 4.340 0.001 0.000 0.261 180 L C 0.914 177.576 176.870 -0.347 0.000 1.179 180 L CA -0.231 54.479 54.840 -0.216 0.000 0.813 180 L CB 0.956 42.914 42.059 -0.169 0.000 1.110 180 L HN 0.127 nan 8.230 nan 0.000 0.466 181 T N 1.179 115.341 114.554 -0.653 0.000 2.859 181 T HA 0.279 4.630 4.350 0.001 0.000 0.281 181 T C -0.539 173.665 174.700 -0.826 0.000 1.005 181 T CA -0.477 61.160 62.100 -0.772 0.000 1.025 181 T CB 1.647 69.806 68.868 -1.182 0.000 0.977 181 T HN 0.496 nan 8.240 nan 0.000 0.458 182 Q N 1.404 120.932 119.800 -0.454 0.000 2.282 182 Q HA 0.658 4.999 4.340 0.001 0.000 0.260 182 Q C -0.560 175.361 176.000 -0.132 0.000 0.964 182 Q CA -0.746 54.893 55.803 -0.272 0.000 0.880 182 Q CB 1.285 29.938 28.738 -0.141 0.000 1.286 182 Q HN 0.864 nan 8.270 nan 0.000 0.445 183 G N 2.294 111.084 108.800 -0.017 0.000 2.714 183 G HA2 0.491 4.452 3.960 0.001 0.000 0.292 183 G HA3 0.491 4.452 3.960 0.001 0.000 0.292 183 G C -1.234 173.827 174.900 0.268 0.000 1.308 183 G CA -0.780 44.455 45.100 0.224 0.000 0.964 183 G HN 0.803 nan 8.290 nan 0.000 0.484 191 c N 0.494 119.090 118.600 -0.006 0.000 2.411 191 c HA 0.835 5.406 4.570 0.001 0.000 0.358 191 c C 0.592 174.676 174.090 -0.010 0.000 1.349 191 c CA -0.862 55.481 56.329 0.023 0.000 2.326 191 c CB 0.067 42.585 42.510 0.014 0.000 2.166 191 c HN 0.896 nan 8.230 nan 0.000 0.609 192 R N 0.689 121.199 120.500 0.016 0.000 2.298 192 R HA 0.469 4.810 4.340 0.001 0.000 0.310 192 R C 1.195 177.495 176.300 -0.000 0.000 1.068 192 R CA 1.050 57.155 56.100 0.008 0.000 0.957 192 R CB 0.673 30.970 30.300 -0.005 0.000 1.003 192 R HN 1.343 nan 8.270 nan 0.000 0.454 193 G N 2.512 111.314 108.800 0.004 0.000 2.253 193 G HA2 -0.211 3.750 3.960 0.001 0.000 0.209 193 G HA3 -0.211 3.750 3.960 0.001 0.000 0.209 193 G C 0.516 175.410 174.900 -0.011 0.000 0.997 193 G CA -0.097 44.991 45.100 -0.020 0.000 0.640 193 G HN 0.588 nan 8.290 nan 0.000 0.496 194 D N 1.323 121.734 120.400 0.018 0.000 2.277 194 D HA 0.161 4.801 4.640 0.001 0.000 0.208 194 D C 1.518 177.863 176.300 0.076 0.000 0.962 194 D CA 0.907 54.924 54.000 0.029 0.000 0.865 194 D CB -0.050 40.767 40.800 0.028 0.000 0.939 194 D HN 0.396 nan 8.370 nan 0.000 0.510 195 S N -0.604 115.158 115.700 0.103 0.000 2.561 195 S HA 0.267 4.738 4.470 0.001 0.000 0.294 195 S C 1.619 176.278 174.600 0.099 0.000 1.294 195 S CA 0.735 59.022 58.200 0.144 0.000 1.055 195 S CB 0.868 64.159 63.200 0.152 0.000 0.819 195 S HN 0.465 nan 8.310 nan 0.000 0.503 196 G N 2.113 110.999 108.800 0.143 0.000 2.304 196 G HA2 -0.217 3.744 3.960 0.001 0.000 0.252 196 G HA3 -0.217 3.744 3.960 0.001 0.000 0.252 196 G C 0.483 175.463 174.900 0.132 0.000 1.014 196 G CA 0.045 45.243 45.100 0.164 0.000 0.619 196 G HN 1.183 nan 8.290 nan 0.000 0.525 197 G N 0.371 109.228 108.800 0.094 0.000 2.664 197 G HA2 0.486 4.447 3.960 0.001 0.000 0.242 197 G HA3 0.486 4.447 3.960 0.001 0.000 0.242 197 G C 0.518 175.386 174.900 -0.052 0.000 1.225 197 G CA 0.818 45.907 45.100 -0.019 0.000 0.849 197 G HN 1.061 nan 8.290 nan 0.000 0.581 198 S N -0.458 115.093 115.700 -0.249 0.000 2.562 198 S HA 0.200 4.670 4.470 0.001 0.000 0.281 198 S C -1.014 173.532 174.600 -0.089 0.000 1.333 198 S CA 0.152 58.148 58.200 -0.341 0.000 1.052 198 S CB 0.679 63.590 63.200 -0.482 0.000 0.884 198 S HN 0.476 nan 8.310 nan 0.000 0.506 199 W N 2.255 123.523 121.300 -0.052 0.000 2.538 199 W HA 0.740 5.400 4.660 0.001 0.000 0.322 199 W C -0.255 176.250 176.519 -0.024 0.000 1.028 199 W CA -0.413 56.812 57.345 -0.201 0.000 1.228 199 W CB 0.945 30.005 29.460 -0.667 0.000 1.356 199 W HN 0.512 nan 8.180 nan 0.000 0.452 200 I N 2.550 123.202 120.570 0.136 0.000 3.006 200 I HA 0.460 4.630 4.170 0.001 0.000 0.306 200 I C 0.081 176.258 176.117 0.101 0.000 1.250 200 I CA -0.689 60.707 61.300 0.160 0.000 0.996 200 I CB 2.072 40.228 38.000 0.259 0.000 1.261 200 I HN 0.347 nan 8.210 nan 0.000 0.442 201 T N 0.832 115.444 114.554 0.097 0.000 2.874 201 T HA 0.215 4.566 4.350 0.001 0.000 0.281 201 T C 1.183 175.943 174.700 0.101 0.000 0.994 201 T CA 0.060 62.212 62.100 0.087 0.000 1.015 201 T CB 1.440 70.352 68.868 0.073 0.000 1.028 201 T HN 0.713 nan 8.240 nan 0.000 0.523 202 S N 0.735 116.494 115.700 0.098 0.000 2.419 202 S HA 0.104 4.574 4.470 0.001 0.000 0.233 202 S C 1.240 175.887 174.600 0.078 0.000 1.016 202 S CA 0.131 58.395 58.200 0.105 0.000 0.974 202 S CB -0.877 62.377 63.200 0.091 0.000 0.786 202 S HN 1.147 nan 8.310 nan 0.000 0.492 208 Q N 1.312 121.130 119.800 0.029 0.000 2.322 208 Q HA 0.609 4.950 4.340 0.001 0.000 0.256 208 Q C 0.274 176.263 176.000 -0.019 0.000 0.960 208 Q CA -0.265 55.533 55.803 -0.007 0.000 0.934 208 Q CB 1.733 30.473 28.738 0.002 0.000 1.200 208 Q HN 0.395 nan 8.270 nan 0.000 0.435 209 A N 3.477 126.219 122.820 -0.129 0.000 2.491 209 A HA 0.068 4.389 4.320 0.001 0.000 0.261 209 A C 0.849 178.341 177.584 -0.154 0.000 1.101 209 A CA 0.010 51.876 52.037 -0.284 0.000 0.772 209 A CB 0.297 18.770 19.000 -0.878 0.000 1.043 209 A HN 0.595 nan 8.150 nan 0.000 0.501 210 Q N 1.745 121.537 119.800 -0.013 0.000 2.390 210 Q HA 0.291 4.631 4.340 0.001 0.000 0.216 210 Q C 0.941 176.978 176.000 0.061 0.000 0.916 210 Q CA 1.173 56.975 55.803 -0.002 0.000 0.911 210 Q CB 0.648 29.301 28.738 -0.140 0.000 1.035 210 Q HN 1.102 nan 8.270 nan 0.000 0.541 211 G N -0.001 108.874 108.800 0.125 0.000 2.323 211 G HA2 0.365 4.325 3.960 0.001 0.000 0.291 211 G HA3 0.365 4.325 3.960 0.001 0.000 0.291 211 G C -1.675 173.480 174.900 0.426 0.000 1.278 211 G CA -0.195 45.087 45.100 0.303 0.000 0.860 211 G HN 0.139 nan 8.290 nan 0.000 0.504 212 V N -2.329 117.825 119.914 0.399 0.000 2.656 212 V HA 0.896 5.017 4.120 0.001 0.000 0.307 212 V C 0.603 176.941 176.094 0.407 0.000 1.051 212 V CA -0.357 62.166 62.300 0.373 0.000 0.893 212 V CB 1.015 33.024 31.823 0.309 0.000 0.999 212 V HN 2.339 nan 8.190 nan 0.000 0.426 213 A N 2.908 126.027 122.820 0.499 0.000 2.546 213 A HA 0.496 4.816 4.320 0.001 0.000 0.243 213 A C 1.163 178.971 177.584 0.374 0.000 1.063 213 A CA 0.773 53.132 52.037 0.536 0.000 0.757 213 A CB 0.604 19.910 19.000 0.511 0.000 0.991 213 A HN 1.450 nan 8.150 nan 0.000 0.503 214 S N 1.702 117.618 115.700 0.360 0.000 2.811 214 S HA 0.560 5.031 4.470 0.001 0.000 0.237 214 S C 0.815 175.607 174.600 0.321 0.000 1.038 214 S CA 1.074 59.500 58.200 0.377 0.000 0.881 214 S CB 0.039 63.471 63.200 0.387 0.000 0.815 214 S HN 1.875 nan 8.310 nan 0.000 0.582 215 G N -1.660 107.327 108.800 0.312 0.000 2.488 215 G HA2 0.520 4.480 3.960 0.001 0.000 0.301 215 G HA3 0.520 4.480 3.960 0.001 0.000 0.301 215 G C 0.029 175.077 174.900 0.247 0.000 1.339 215 G CA 0.143 45.387 45.100 0.239 0.000 0.803 215 G HN 0.972 nan 8.290 nan 0.000 0.482 216 G N -1.459 107.465 108.800 0.207 0.000 4.302 216 G HA2 0.420 4.381 3.960 0.001 0.000 0.137 216 G HA3 0.420 4.381 3.960 0.001 0.000 0.137 216 G C 1.455 176.431 174.900 0.126 0.000 1.147 216 G CA 1.162 46.361 45.100 0.164 0.000 1.041 216 G HN 1.871 nan 8.290 nan 0.000 0.344 217 G N 1.183 109.987 108.800 0.007 0.000 2.601 217 G HA2 0.236 4.196 3.960 0.001 0.000 0.214 217 G HA3 0.236 4.196 3.960 0.001 0.000 0.214 217 G C 0.534 175.442 174.900 0.012 0.000 1.132 217 G CA 1.617 46.721 45.100 0.007 0.000 0.761 217 G HN 1.048 nan 8.290 nan 0.000 0.550 218 N N -1.960 116.750 118.700 0.016 0.000 2.972 218 N HA 0.327 5.067 4.740 0.001 0.000 0.262 218 N C -0.298 175.229 175.510 0.028 0.000 1.478 218 N CA -0.692 52.372 53.050 0.023 0.000 0.841 218 N CB 0.418 38.913 38.487 0.014 0.000 1.512 218 N HN -0.080 nan 8.380 nan 0.000 0.548 219 N N -1.556 117.166 118.700 0.036 0.000 2.282 219 N HA 0.167 4.908 4.740 0.001 0.000 0.240 219 N C -1.068 174.461 175.510 0.031 0.000 1.182 219 N CA -0.455 52.619 53.050 0.040 0.000 0.874 219 N CB -0.470 38.050 38.487 0.057 0.000 1.126 219 N HN 0.484 nan 8.380 nan 0.000 0.516 220 c N 0.972 119.584 118.600 0.020 0.000 2.459 220 c HA 0.685 5.255 4.570 0.001 0.000 0.358 220 c C 1.452 175.549 174.090 0.011 0.000 1.162 220 c CA -0.156 56.180 56.329 0.012 0.000 1.559 220 c CB -1.319 41.192 42.510 0.002 0.000 2.132 220 c HN 0.665 nan 8.230 nan 0.000 0.536 221 A N 2.417 125.255 122.820 0.029 0.000 1.933 221 A HA 0.095 4.416 4.320 0.001 0.000 0.198 221 A C 2.039 179.647 177.584 0.040 0.000 1.617 221 A CA 0.659 52.719 52.037 0.038 0.000 1.039 221 A CB -0.744 18.279 19.000 0.038 0.000 1.066 221 A HN 0.752 nan 8.150 nan 0.000 0.484 222 S N 0.236 115.955 115.700 0.032 0.000 2.465 222 S HA -0.189 4.282 4.470 0.001 0.000 0.241 222 S C 1.304 175.921 174.600 0.029 0.000 1.000 222 S CA 1.593 59.810 58.200 0.029 0.000 0.964 222 S CB -0.354 62.859 63.200 0.022 0.000 0.763 222 S HN 0.625 nan 8.310 nan 0.000 0.512 223 Q N -0.068 119.751 119.800 0.030 0.000 2.194 223 Q HA 0.309 4.650 4.340 0.001 0.000 0.214 223 Q C -0.126 175.896 176.000 0.037 0.000 0.838 223 Q CA -0.254 55.567 55.803 0.029 0.000 0.972 223 Q CB 0.594 29.347 28.738 0.025 0.000 1.131 223 Q HN 0.457 nan 8.270 nan 0.000 0.498 224 R N 0.573 121.101 120.500 0.048 0.000 2.404 224 R HA 0.396 4.737 4.340 0.001 0.000 0.291 224 R C -0.390 175.952 176.300 0.071 0.000 1.025 224 R CA -0.103 56.035 56.100 0.064 0.000 0.991 224 R CB 1.485 31.833 30.300 0.080 0.000 1.053 224 R HN -0.134 nan 8.270 nan 0.000 0.479 225 S N 1.231 116.977 115.700 0.077 0.000 2.745 225 S HA 0.318 4.789 4.470 0.001 0.000 0.283 225 S C -1.198 173.466 174.600 0.106 0.000 1.170 225 S CA -0.580 57.662 58.200 0.069 0.000 1.119 225 S CB 0.848 64.071 63.200 0.039 0.000 1.035 225 S HN 0.499 nan 8.310 nan 0.000 0.483 226 S N 5.330 121.120 115.700 0.150 0.000 2.530 226 S HA 0.576 5.047 4.470 0.001 0.000 0.322 226 S C -0.571 174.109 174.600 0.132 0.000 1.085 226 S CA -0.642 57.705 58.200 0.244 0.000 1.096 226 S CB 0.713 64.183 63.200 0.450 0.000 0.988 226 S HN 0.725 nan 8.310 nan 0.000 0.466 227 L N 4.244 125.524 121.223 0.094 0.000 2.325 227 L HA 0.749 5.089 4.340 0.001 0.000 0.278 227 L C -0.597 176.244 176.870 -0.048 0.000 1.023 227 L CA -0.957 53.832 54.840 -0.085 0.000 0.811 227 L CB 0.835 42.878 42.059 -0.027 0.000 1.249 227 L HN 0.660 nan 8.230 nan 0.000 0.431 228 F N -0.721 119.014 119.950 -0.358 0.000 2.588 228 F HA 0.720 5.248 4.527 0.001 0.000 0.314 228 F C -0.404 175.310 175.800 -0.142 0.000 1.069 228 F CA -1.270 56.519 58.000 -0.352 0.000 0.931 228 F CB 1.379 39.826 39.000 -0.921 0.000 1.260 228 F HN 0.369 nan 8.300 nan 0.000 0.465 229 E N 2.142 122.480 120.200 0.229 0.000 2.227 229 E HA 0.335 4.685 4.350 0.001 0.000 0.282 229 E C -0.629 176.148 176.600 0.295 0.000 1.015 229 E CA -0.410 56.103 56.400 0.189 0.000 0.823 229 E CB 0.785 30.623 29.700 0.231 0.000 1.081 229 E HN 0.657 nan 8.360 nan 0.000 0.396 230 R N 3.519 124.132 120.500 0.189 0.000 2.570 230 R HA 0.009 4.350 4.340 0.001 0.000 0.277 230 R C 0.922 177.336 176.300 0.191 0.000 1.039 230 R CA -0.251 55.981 56.100 0.220 0.000 1.065 230 R CB 0.354 30.717 30.300 0.105 0.000 0.964 230 R HN 0.610 nan 8.270 nan 0.000 0.428 231 L N 3.497 124.826 121.223 0.175 0.000 2.109 231 L HA -0.145 4.195 4.340 0.001 0.000 0.207 231 L C 1.866 178.771 176.870 0.058 0.000 1.086 231 L CA 1.738 56.650 54.840 0.120 0.000 0.760 231 L CB -0.350 41.729 42.059 0.034 0.000 0.910 231 L HN 0.628 nan 8.230 nan 0.000 0.437 232 Q N 0.225 120.045 119.800 0.033 0.000 2.029 232 Q HA -0.207 4.133 4.340 0.001 0.000 0.209 232 Q C -0.508 175.488 176.000 -0.007 0.000 0.999 232 Q CA 2.876 58.681 55.803 0.003 0.000 0.857 232 Q CB -1.397 27.341 28.738 -0.000 0.000 0.926 232 Q HN 0.473 nan 8.270 nan 0.000 0.415 233 P HA -0.134 nan 4.420 nan 0.000 0.220 233 P C 0.535 177.800 177.300 -0.059 0.000 1.148 233 P CA 1.167 64.249 63.100 -0.030 0.000 0.803 233 P CB -0.119 31.572 31.700 -0.014 0.000 0.782 234 I N 1.390 121.958 120.570 -0.002 0.000 3.535 234 I HA -0.115 4.056 4.170 0.001 0.000 0.307 234 I C 1.856 177.958 176.117 -0.025 0.000 1.200 234 I CA 0.462 61.765 61.300 0.004 0.000 1.193 234 I CB -1.180 36.925 38.000 0.174 0.000 1.003 234 I HN 0.002 nan 8.210 nan 0.000 0.505 235 S N 0.493 116.146 115.700 -0.079 0.000 2.763 235 S HA -0.500 3.970 4.470 0.001 0.000 0.352 235 S C 1.827 176.353 174.600 -0.124 0.000 1.440 235 S CA 2.396 60.546 58.200 -0.084 0.000 1.096 235 S CB -0.871 62.291 63.200 -0.064 0.000 0.986 235 S HN 0.757 nan 8.310 nan 0.000 0.464 236 Q N 0.527 120.199 119.800 -0.212 0.000 2.096 236 Q HA -0.136 4.205 4.340 0.001 0.000 0.204 236 Q C 1.608 177.406 176.000 -0.337 0.000 0.982 236 Q CA 1.976 57.569 55.803 -0.350 0.000 0.850 236 Q CB -0.218 28.171 28.738 -0.581 0.000 0.901 236 Q HN 0.932 nan 8.270 nan 0.000 0.422 237 Y N -1.331 118.937 120.300 -0.053 0.000 2.457 237 Y HA 0.285 4.836 4.550 0.002 0.000 0.263 237 Y C 1.146 176.916 175.900 -0.216 0.000 1.164 237 Y CA -0.232 57.786 58.100 -0.137 0.000 1.274 237 Y CB 0.916 39.203 38.460 -0.288 0.000 1.097 237 Y HN 0.313 nan 8.280 nan 0.000 0.523 238 G N 1.633 110.400 108.800 -0.056 0.000 2.246 238 G HA2 -0.285 3.676 3.960 0.001 0.000 0.273 238 G HA3 -0.285 3.676 3.960 0.001 0.000 0.273 238 G C -0.308 174.502 174.900 -0.149 0.000 1.055 238 G CA -0.034 45.016 45.100 -0.084 0.000 0.851 238 G HN 0.283 nan 8.290 nan 0.000 0.500 239 L N -0.219 120.905 121.223 -0.165 0.000 2.375 239 L HA 0.742 5.083 4.340 0.001 0.000 0.268 239 L C 0.585 177.383 176.870 -0.120 0.000 1.058 239 L CA -0.797 53.919 54.840 -0.206 0.000 0.803 239 L CB 1.901 43.820 42.059 -0.233 0.000 1.212 239 L HN 0.143 nan 8.230 nan 0.000 0.451 240 S N 1.409 117.047 115.700 -0.104 0.000 2.500 240 S HA 0.502 4.972 4.470 0.001 0.000 0.301 240 S C -0.725 173.846 174.600 -0.048 0.000 1.092 240 S CA -0.543 57.617 58.200 -0.067 0.000 1.030 240 S CB 1.904 65.071 63.200 -0.055 0.000 1.031 240 S HN 0.310 nan 8.310 nan 0.000 0.483 241 L N 3.709 124.905 121.223 -0.046 0.000 2.397 241 L HA 0.390 4.730 4.340 0.001 0.000 0.271 241 L C -0.563 176.300 176.870 -0.012 0.000 1.148 241 L CA 0.116 54.937 54.840 -0.032 0.000 0.825 241 L CB 0.708 42.716 42.059 -0.084 0.000 1.117 241 L HN 0.446 nan 8.230 nan 0.000 0.456 242 V N 4.467 124.393 119.914 0.020 0.000 2.455 242 V HA 0.385 4.505 4.120 0.001 0.000 0.273 242 V C 0.554 176.658 176.094 0.015 0.000 1.045 242 V CA 0.067 62.379 62.300 0.019 0.000 0.976 242 V CB 0.611 32.458 31.823 0.040 0.000 0.993 242 V HN 0.991 nan 8.190 nan 0.000 0.475 243 T N 2.269 116.823 114.554 0.000 0.000 2.926 243 T HA 0.933 5.283 4.350 0.001 0.000 0.289 243 T C -0.101 174.597 174.700 -0.003 0.000 1.054 243 T CA -0.186 61.913 62.100 -0.002 0.000 1.015 243 T CB 2.272 71.131 68.868 -0.016 0.000 1.167 243 T HN 0.945 nan 8.240 nan 0.000 0.526 244 G N 0.000 108.799 108.800 -0.002 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