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 1p04_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 0.000 175.503 175.510 -0.011 0.000 1.280 15 N CA 0.000 53.046 53.050 -0.007 0.000 0.885 15 N CB 0.000 38.477 38.487 -0.016 0.000 1.341 16 I N 2.286 122.849 120.570 -0.011 0.000 2.308 16 I HA 0.331 4.501 4.170 0.001 0.000 0.293 16 I C 0.074 176.169 176.117 -0.036 0.000 1.078 16 I CA -0.396 60.887 61.300 -0.027 0.000 1.292 16 I CB 0.136 38.149 38.000 0.022 0.000 1.423 16 I HN 0.139 nan 8.210 nan 0.000 0.493 17 V N 4.954 124.834 119.914 -0.055 0.000 2.680 17 V HA 0.574 4.695 4.120 0.001 0.000 0.309 17 V C 0.751 176.800 176.094 -0.075 0.000 1.052 17 V CA -0.861 61.428 62.300 -0.018 0.000 0.908 17 V CB 2.175 34.038 31.823 0.066 0.000 1.001 17 V HN 0.874 nan 8.190 nan 0.000 0.431 18 G N 1.939 110.701 108.800 -0.063 0.000 2.380 18 G HA2 0.509 4.470 3.960 0.001 0.000 0.242 18 G HA3 0.509 4.470 3.960 0.001 0.000 0.242 18 G C 0.423 175.252 174.900 -0.117 0.000 1.298 18 G CA 0.887 45.882 45.100 -0.175 0.000 0.878 18 G HN 1.697 nan 8.290 nan 0.000 0.542 30 E N 3.192 123.392 120.200 0.000 0.000 2.373 30 E HA 0.472 4.823 4.350 0.001 0.000 0.263 30 E C -1.792 174.873 176.600 0.107 0.000 1.073 30 E CA -0.319 56.090 56.400 0.016 0.000 0.894 30 E CB 1.087 30.779 29.700 -0.014 0.000 1.008 30 E HN 0.608 nan 8.360 nan 0.000 0.420 31 Y N 0.166 120.443 120.300 -0.039 0.000 2.552 31 Y HA 0.467 5.017 4.550 -0.000 0.000 0.337 31 Y C -1.247 174.680 175.900 0.046 0.000 1.094 31 Y CA -0.970 57.135 58.100 0.008 0.000 1.028 31 Y CB 0.894 39.367 38.460 0.021 0.000 1.321 31 Y HN 0.446 nan 8.280 nan 0.000 0.456 32 S N 2.702 118.430 115.700 0.047 0.000 2.664 32 S HA 0.856 5.327 4.470 0.001 0.000 0.304 32 S C -1.201 173.448 174.600 0.082 0.000 1.099 32 S CA -0.699 57.471 58.200 -0.049 0.000 1.003 32 S CB 1.790 64.988 63.200 -0.003 0.000 1.092 32 S HN 0.598 nan 8.310 nan 0.000 0.525 33 I N 1.954 122.536 120.570 0.021 0.000 2.418 33 I HA 0.433 4.604 4.170 0.001 0.000 0.287 33 I C -0.308 175.820 176.117 0.019 0.000 1.008 33 I CA -0.313 61.037 61.300 0.084 0.000 1.104 33 I CB 1.037 39.050 38.000 0.021 0.000 1.264 33 I HN 0.692 nan 8.210 nan 0.000 0.438 34 N N 4.705 123.428 118.700 0.039 0.000 2.716 34 N HA -0.245 4.495 4.740 0.001 0.000 0.250 34 N C -0.040 175.472 175.510 0.004 0.000 1.033 34 N CA 0.784 53.841 53.050 0.011 0.000 0.727 34 N CB -1.117 37.358 38.487 -0.020 0.000 0.950 34 N HN 0.816 nan 8.380 nan 0.000 0.541 40 S N 0.418 116.079 115.700 -0.065 0.000 2.576 40 S HA 0.565 5.036 4.470 0.001 0.000 0.272 40 S C -0.276 174.243 174.600 -0.134 0.000 1.352 40 S CA 0.243 58.389 58.200 -0.091 0.000 1.021 40 S CB 0.191 63.330 63.200 -0.102 0.000 0.887 40 S HN 0.458 nan 8.310 nan 0.000 0.542 41 L N 0.858 121.987 121.223 -0.158 0.000 2.354 41 L HA 0.671 5.012 4.340 0.001 0.000 0.269 41 L C -0.526 176.163 176.870 -0.302 0.000 1.005 41 L CA -0.660 54.041 54.840 -0.232 0.000 0.819 41 L CB 1.750 43.722 42.059 -0.144 0.000 1.311 41 L HN 0.650 nan 8.230 nan 0.000 0.423 42 c N -0.271 118.023 118.600 -0.510 0.000 3.340 42 c HA 0.643 5.213 4.570 0.001 0.000 0.333 42 c C -0.244 173.686 174.090 -0.266 0.000 1.464 42 c CA -0.507 55.584 56.329 -0.397 0.000 1.337 42 c CB 2.659 44.925 42.510 -0.406 0.000 1.740 42 c HN 0.840 nan 8.230 nan 0.000 0.450 43 S N 0.225 115.934 115.700 0.015 0.000 2.537 43 S HA 0.602 5.072 4.470 0.001 0.000 0.301 43 S C -0.626 174.068 174.600 0.157 0.000 1.092 43 S CA -0.491 57.763 58.200 0.089 0.000 1.048 43 S CB 1.475 64.673 63.200 -0.004 0.000 1.053 43 S HN 0.512 nan 8.310 nan 0.000 0.501 44 V N 2.882 122.741 119.914 -0.092 0.000 2.637 44 V HA 0.271 4.391 4.120 0.001 0.000 0.296 44 V C 1.426 177.327 176.094 -0.322 0.000 1.046 44 V CA 0.572 62.567 62.300 -0.508 0.000 1.066 44 V CB 0.847 32.197 31.823 -0.787 0.000 0.968 44 V HN 1.118 nan 8.190 nan 0.000 0.483 45 G N 3.882 112.518 108.800 -0.274 0.000 2.658 45 G HA2 0.163 4.123 3.960 0.001 0.000 0.217 45 G HA3 0.163 4.123 3.960 0.001 0.000 0.217 45 G C -0.312 174.065 174.900 -0.873 0.000 1.319 45 G CA 0.331 45.181 45.100 -0.416 0.000 0.885 45 G HN 0.473 nan 8.290 nan 0.000 0.553 46 F N -0.202 119.810 119.950 0.103 0.000 2.596 46 F HA 0.530 5.058 4.527 0.001 0.000 0.311 46 F C 0.221 176.098 175.800 0.127 0.000 1.116 46 F CA -0.937 57.117 58.000 0.090 0.000 0.957 46 F CB 2.004 41.055 39.000 0.086 0.000 1.250 46 F HN 0.037 nan 8.300 nan 0.000 0.444 47 S N 0.797 116.662 115.700 0.275 0.000 2.596 47 S HA 0.321 4.792 4.470 0.001 0.000 0.260 47 S C 1.275 175.982 174.600 0.178 0.000 1.336 47 S CA 0.052 58.375 58.200 0.205 0.000 0.993 47 S CB 1.027 64.306 63.200 0.131 0.000 0.923 47 S HN 0.829 nan 8.310 nan 0.000 0.567 48 A N 1.180 124.005 122.820 0.008 0.000 2.285 48 A HA -0.027 4.293 4.320 0.001 0.000 0.214 48 A C 0.958 178.558 177.584 0.027 0.000 1.188 48 A CA 0.942 52.988 52.037 0.014 0.000 0.707 48 A CB -0.976 18.033 19.000 0.015 0.000 0.771 48 A HN 0.672 nan 8.150 nan 0.000 0.488 49 T N 1.495 116.074 114.554 0.043 0.000 2.780 49 T HA 0.377 4.727 4.350 0.001 0.000 0.294 49 T C -0.014 174.737 174.700 0.086 0.000 0.949 49 T CA -0.323 61.827 62.100 0.083 0.000 1.074 49 T CB 1.059 70.030 68.868 0.171 0.000 0.910 49 T HN 0.388 nan 8.240 nan 0.000 0.501 50 K N 1.630 122.082 120.400 0.087 0.000 2.144 50 K HA 0.701 5.022 4.320 0.001 0.000 0.270 50 K C 0.461 177.145 176.600 0.139 0.000 1.005 50 K CA -0.820 55.516 56.287 0.083 0.000 0.932 50 K CB 1.412 33.946 32.500 0.056 0.000 1.021 50 K HN 0.782 nan 8.250 nan 0.000 0.462 51 G N 1.127 110.011 108.800 0.140 0.000 2.548 51 G HA2 0.604 4.564 3.960 0.001 0.000 0.301 51 G HA3 0.604 4.564 3.960 0.001 0.000 0.301 51 G C -1.930 173.075 174.900 0.175 0.000 1.349 51 G CA -0.840 44.351 45.100 0.151 0.000 0.792 51 G HN 0.492 nan 8.290 nan 0.000 0.481 52 F N -0.532 119.459 119.950 0.068 0.000 2.619 52 F HA 0.768 5.295 4.527 -0.000 0.000 0.308 52 F C -0.480 175.347 175.800 0.045 0.000 1.097 52 F CA -1.765 56.243 58.000 0.013 0.000 0.953 52 F CB 1.284 40.227 39.000 -0.094 0.000 1.287 52 F HN 0.676 nan 8.300 nan 0.000 0.446 53 V N 0.264 120.419 119.914 0.402 0.000 2.617 53 V HA 0.903 5.023 4.120 0.001 0.000 0.298 53 V C -0.229 176.089 176.094 0.374 0.000 1.048 53 V CA 0.066 62.567 62.300 0.335 0.000 0.964 53 V CB 0.851 32.882 31.823 0.347 0.000 1.004 53 V HN 1.219 nan 8.190 nan 0.000 0.466 54 T N 1.655 116.386 114.554 0.295 0.000 2.645 54 T HA 0.740 5.090 4.350 0.001 0.000 0.300 54 T C -0.639 174.216 174.700 0.258 0.000 1.210 54 T CA 0.041 62.318 62.100 0.295 0.000 1.034 54 T CB 1.619 70.732 68.868 0.408 0.000 1.537 54 T HN 1.485 nan 8.240 nan 0.000 0.492 55 A N 0.135 123.077 122.820 0.204 0.000 2.309 55 A HA 0.615 4.936 4.320 0.001 0.000 0.298 55 A C 1.429 179.056 177.584 0.071 0.000 1.165 55 A CA 0.255 52.346 52.037 0.089 0.000 0.821 55 A CB 0.348 19.281 19.000 -0.111 0.000 1.102 55 A HN 1.006 nan 8.150 nan 0.000 0.500 56 G N 0.875 109.756 108.800 0.136 0.000 2.422 56 G HA2 -0.240 3.720 3.960 0.001 0.000 0.218 56 G HA3 -0.240 3.720 3.960 0.001 0.000 0.218 56 G C 1.288 176.162 174.900 -0.043 0.000 1.146 56 G CA 1.244 46.458 45.100 0.190 0.000 0.769 56 G HN 1.045 nan 8.290 nan 0.000 0.547 57 H N -0.452 118.390 119.070 -0.380 0.000 2.489 57 H HA -0.047 4.509 4.556 0.001 0.000 0.293 57 H C 2.191 177.288 175.328 -0.385 0.000 1.066 57 H CA 1.177 56.676 56.048 -0.915 0.000 1.305 57 H CB -0.869 27.885 29.762 -1.680 0.000 1.386 57 H HN 0.304 nan 8.280 nan 0.000 0.551 58 c N 1.165 119.497 118.600 -0.447 0.000 2.425 58 c HA 0.211 4.782 4.570 0.001 0.000 0.277 58 c C 1.747 175.655 174.090 -0.303 0.000 1.280 58 c CA 0.833 57.028 56.329 -0.222 0.000 1.744 58 c CB -0.838 41.712 42.510 0.066 0.000 1.989 58 c HN 0.844 nan 8.230 nan 0.000 0.491 63 V N 2.298 122.184 119.914 -0.046 0.000 2.843 63 V HA 0.140 4.261 4.120 0.001 0.000 0.305 63 V C 0.679 176.760 176.094 -0.020 0.000 1.120 63 V CA 0.701 62.998 62.300 -0.005 0.000 1.254 63 V CB -1.036 30.784 31.823 -0.005 0.000 0.901 63 V HN 1.174 nan 8.190 nan 0.000 0.503 64 N N 1.753 120.452 118.700 -0.003 0.000 3.886 64 N HA -0.133 4.607 4.740 0.001 0.000 0.294 64 N C -0.689 174.828 175.510 0.013 0.000 2.109 64 N CA 0.599 53.644 53.050 -0.008 0.000 2.630 64 N CB -0.373 38.100 38.487 -0.024 0.000 0.502 64 N HN 0.826 nan 8.380 nan 0.000 0.624 65 T N 0.778 115.391 114.554 0.099 0.000 2.841 65 T HA 0.715 5.065 4.350 0.001 0.000 0.285 65 T C -0.143 174.672 174.700 0.193 0.000 0.991 65 T CA -0.420 61.750 62.100 0.117 0.000 0.966 65 T CB 1.673 70.578 68.868 0.063 0.000 0.962 65 T HN 0.641 nan 8.240 nan 0.000 0.438 66 A N 3.969 126.915 122.820 0.210 0.000 2.301 66 A HA 0.862 5.182 4.320 0.001 0.000 0.312 66 A C 0.185 177.901 177.584 0.221 0.000 1.182 66 A CA -0.604 51.622 52.037 0.315 0.000 0.826 66 A CB 0.703 19.819 19.000 0.193 0.000 1.134 66 A HN 0.834 nan 8.150 nan 0.000 0.501 81 G N 4.131 112.960 108.800 0.047 0.000 2.393 81 G HA2 0.057 4.018 3.960 0.001 0.000 0.299 81 G HA3 0.057 4.018 3.960 0.001 0.000 0.299 81 G C 1.120 176.038 174.900 0.030 0.000 0.990 81 G CA 0.982 46.100 45.100 0.030 0.000 1.118 81 G HN 2.012 nan 8.290 nan 0.000 0.513 82 G N -1.741 107.080 108.800 0.035 0.000 2.257 82 G HA2 0.115 4.075 3.960 0.001 0.000 0.267 82 G HA3 0.115 4.075 3.960 0.001 0.000 0.267 82 G C 0.808 175.728 174.900 0.033 0.000 0.984 82 G CA 1.449 46.568 45.100 0.031 0.000 0.626 82 G HN 2.390 nan 8.290 nan 0.000 0.540 83 A N -0.118 122.725 122.820 0.038 0.000 2.312 83 A HA 0.788 5.109 4.320 0.001 0.000 0.328 83 A C 0.398 178.009 177.584 0.046 0.000 1.158 83 A CA -0.012 52.047 52.037 0.035 0.000 0.821 83 A CB 1.628 20.645 19.000 0.029 0.000 1.170 83 A HN 1.103 nan 8.150 nan 0.000 0.490 84 V N 2.673 122.611 119.914 0.039 0.000 2.572 84 V HA 0.198 4.319 4.120 0.001 0.000 0.291 84 V C 1.377 177.492 176.094 0.036 0.000 1.039 84 V CA 0.831 63.156 62.300 0.041 0.000 1.055 84 V CB 0.927 32.767 31.823 0.028 0.000 0.969 84 V HN 1.063 nan 8.190 nan 0.000 0.482 85 V N 1.757 121.697 119.914 0.043 0.000 3.219 85 V HA 0.818 4.939 4.120 0.001 0.000 0.240 85 V C 0.655 176.742 176.094 -0.011 0.000 1.222 85 V CA 1.007 63.327 62.300 0.034 0.000 1.181 85 V CB 0.320 32.186 31.823 0.071 0.000 0.941 85 V HN 1.079 nan 8.190 nan 0.000 0.471 86 G N 0.226 109.006 108.800 -0.033 0.000 2.427 86 G HA2 0.559 4.519 3.960 0.001 0.000 0.306 86 G HA3 0.559 4.519 3.960 0.001 0.000 0.306 86 G C -0.814 174.023 174.900 -0.105 0.000 1.280 86 G CA 0.250 45.283 45.100 -0.112 0.000 0.837 86 G HN 0.917 nan 8.290 nan 0.000 0.482 87 T N -2.268 112.180 114.554 -0.178 0.000 2.883 87 T HA 0.672 5.022 4.350 0.001 0.000 0.296 87 T C -1.079 173.481 174.700 -0.233 0.000 1.117 87 T CA -0.712 61.335 62.100 -0.089 0.000 1.006 87 T CB 1.877 70.703 68.868 -0.070 0.000 1.191 87 T HN 0.419 nan 8.240 nan 0.000 0.508 88 F N 1.347 121.135 119.950 -0.269 0.000 2.504 88 F HA 0.508 5.035 4.527 -0.000 0.000 0.369 88 F C 1.506 177.033 175.800 -0.455 0.000 1.082 88 F CA -0.277 57.509 58.000 -0.357 0.000 1.216 88 F CB 0.774 39.650 39.000 -0.208 0.000 1.108 88 F HN 0.911 nan 8.300 nan 0.000 0.554 89 A N 3.329 125.741 122.820 -0.679 0.000 1.984 89 A HA 0.642 4.962 4.320 0.001 0.000 0.214 89 A C 0.723 178.013 177.584 -0.491 0.000 1.173 89 A CA 0.948 52.542 52.037 -0.738 0.000 0.673 89 A CB -0.106 17.978 19.000 -1.526 0.000 0.830 89 A HN 0.808 nan 8.150 nan 0.000 0.453 90 A N -1.070 121.452 122.820 -0.497 0.000 2.608 90 A HA 0.711 5.032 4.320 0.001 0.000 0.292 90 A C -0.722 176.839 177.584 -0.038 0.000 1.066 90 A CA -0.320 51.597 52.037 -0.201 0.000 0.676 90 A CB 0.984 19.849 19.000 -0.225 0.000 1.277 90 A HN 0.987 nan 8.150 nan 0.000 0.413 100 G N 0.477 109.181 108.800 -0.160 0.000 5.045 100 G HA2 -0.204 3.756 3.960 0.001 0.000 0.229 100 G HA3 -0.204 3.756 3.960 0.001 0.000 0.229 100 G C 0.174 175.075 174.900 0.001 0.000 1.440 100 G CA 0.597 45.661 45.100 -0.059 0.000 0.936 100 G HN 0.915 nan 8.290 nan 0.000 0.690 101 N N 0.956 119.694 118.700 0.063 0.000 2.906 101 N HA 0.579 5.320 4.740 0.001 0.000 0.327 101 N C -1.572 174.117 175.510 0.299 0.000 1.344 101 N CA -0.206 52.929 53.050 0.143 0.000 0.823 101 N CB 1.525 40.092 38.487 0.134 0.000 1.351 101 N HN 0.321 nan 8.380 nan 0.000 0.604 102 D N 0.243 120.853 120.400 0.349 0.000 2.586 102 D HA 0.205 4.845 4.640 0.001 0.000 0.254 102 D C -1.059 175.459 176.300 0.363 0.000 1.248 102 D CA -0.344 53.956 54.000 0.500 0.000 0.843 102 D CB 0.397 41.559 40.800 0.604 0.000 1.332 102 D HN 0.546 nan 8.370 nan 0.000 0.523 103 R N 0.521 121.235 120.500 0.357 0.000 2.799 103 R HA 0.972 5.313 4.340 0.001 0.000 0.270 103 R C -1.462 175.067 176.300 0.382 0.000 1.010 103 R CA -1.192 55.118 56.100 0.351 0.000 0.916 103 R CB 1.625 32.139 30.300 0.357 0.000 1.228 103 R HN 0.089 nan 8.270 nan 0.000 0.469 104 A N 1.042 124.079 122.820 0.362 0.000 2.566 104 A HA 0.635 4.955 4.320 0.001 0.000 0.290 104 A C -2.233 175.444 177.584 0.154 0.000 1.071 104 A CA -0.758 51.434 52.037 0.257 0.000 0.658 104 A CB 1.555 20.742 19.000 0.313 0.000 1.285 104 A HN 0.839 nan 8.150 nan 0.000 0.427 105 W N 0.782 121.886 121.300 -0.326 0.000 3.138 105 W HA 0.676 5.337 4.660 0.002 0.000 0.331 105 W C -2.327 173.784 176.519 -0.679 0.000 1.166 105 W CA -1.024 56.056 57.345 -0.441 0.000 1.212 105 W CB 0.818 30.070 29.460 -0.346 0.000 1.399 105 W HN 0.565 nan 8.180 nan 0.000 0.514 106 V N 3.837 123.172 119.914 -0.964 0.000 2.398 106 V HA 0.303 4.424 4.120 0.001 0.000 0.286 106 V C 0.472 176.037 176.094 -0.883 0.000 1.026 106 V CA -0.506 61.061 62.300 -1.221 0.000 0.868 106 V CB 1.365 32.131 31.823 -1.763 0.000 0.982 106 V HN 0.544 nan 8.190 nan 0.000 0.443 107 S N 6.126 121.324 115.700 -0.836 0.000 2.525 107 S HA 0.788 5.259 4.470 0.001 0.000 0.278 107 S C -0.608 173.824 174.600 -0.281 0.000 1.234 107 S CA -0.709 57.213 58.200 -0.463 0.000 1.058 107 S CB 1.065 63.976 63.200 -0.482 0.000 0.983 107 S HN 0.461 nan 8.310 nan 0.000 0.495 108 L N 2.255 123.400 121.223 -0.129 0.000 2.358 108 L HA 0.547 4.887 4.340 0.001 0.000 0.268 108 L C 1.109 177.958 176.870 -0.036 0.000 1.032 108 L CA -1.007 53.785 54.840 -0.080 0.000 0.805 108 L CB 1.434 43.483 42.059 -0.016 0.000 1.253 108 L HN 0.900 nan 8.230 nan 0.000 0.452 109 T N -2.517 112.023 114.554 -0.025 0.000 2.802 109 T HA 0.055 4.405 4.350 0.001 0.000 0.305 109 T C 1.146 175.847 174.700 0.003 0.000 1.053 109 T CA -0.427 61.666 62.100 -0.011 0.000 1.058 109 T CB 0.942 69.805 68.868 -0.009 0.000 0.988 109 T HN 0.560 nan 8.240 nan 0.000 0.539 110 S N 1.209 116.912 115.700 0.005 0.000 2.402 110 S HA -0.104 4.366 4.470 0.001 0.000 0.233 110 S C 2.380 176.985 174.600 0.009 0.000 1.030 110 S CA 1.067 59.273 58.200 0.009 0.000 1.003 110 S CB -0.949 62.255 63.200 0.007 0.000 0.813 110 S HN 0.924 nan 8.310 nan 0.000 0.477 111 A N 1.034 123.859 122.820 0.008 0.000 2.172 111 A HA -0.032 4.289 4.320 0.001 0.000 0.216 111 A C 1.056 178.647 177.584 0.012 0.000 1.154 111 A CA 0.666 52.708 52.037 0.008 0.000 0.701 111 A CB -0.131 18.874 19.000 0.008 0.000 0.789 111 A HN 0.395 nan 8.150 nan 0.000 0.465 112 Q N 0.221 120.031 119.800 0.016 0.000 2.354 112 Q HA 0.305 4.646 4.340 0.001 0.000 0.244 112 Q C -0.774 175.237 176.000 0.019 0.000 0.969 112 Q CA 0.305 56.122 55.803 0.023 0.000 0.885 112 Q CB 0.263 29.024 28.738 0.038 0.000 1.241 112 Q HN 0.172 nan 8.270 nan 0.000 0.461 113 T N 2.538 117.100 114.554 0.014 0.000 2.801 113 T HA 0.422 4.773 4.350 0.001 0.000 0.306 113 T C 0.345 175.050 174.700 0.008 0.000 1.020 113 T CA -0.515 61.588 62.100 0.004 0.000 0.948 113 T CB 0.210 69.072 68.868 -0.009 0.000 0.962 113 T HN 0.247 nan 8.240 nan 0.000 0.465 114 L N 4.395 125.627 121.223 0.016 0.000 2.349 114 L HA 0.521 4.862 4.340 0.001 0.000 0.275 114 L C -0.238 176.634 176.870 0.004 0.000 1.115 114 L CA -0.517 54.339 54.840 0.026 0.000 0.820 114 L CB 0.645 42.728 42.059 0.040 0.000 1.135 114 L HN 0.410 nan 8.230 nan 0.000 0.445 115 L N 4.970 126.194 121.223 0.001 0.000 2.401 115 L HA 0.433 4.773 4.340 0.001 0.000 0.266 115 L C -2.132 174.742 176.870 0.007 0.000 0.991 115 L CA -1.490 53.334 54.840 -0.026 0.000 0.818 115 L CB 2.760 44.772 42.059 -0.078 0.000 1.321 115 L HN 0.393 nan 8.230 nan 0.000 0.413 116 P HA 0.200 nan 4.420 nan 0.000 0.220 116 P C -0.857 176.471 177.300 0.047 0.000 1.778 116 P CA -0.102 63.022 63.100 0.039 0.000 0.912 116 P CB -0.003 31.705 31.700 0.015 0.000 1.861 117 R N -0.523 120.011 120.500 0.056 0.000 2.808 117 R HA 0.710 5.050 4.340 0.001 0.000 0.272 117 R C -1.119 175.266 176.300 0.142 0.000 0.995 117 R CA -1.156 54.995 56.100 0.086 0.000 0.917 117 R CB 2.313 32.602 30.300 -0.020 0.000 1.217 117 R HN -0.122 nan 8.270 nan 0.000 0.471 118 V N 1.248 121.272 119.914 0.184 0.000 2.588 118 V HA 0.459 4.579 4.120 0.001 0.000 0.304 118 V C -0.092 176.083 176.094 0.136 0.000 1.042 118 V CA -0.928 61.457 62.300 0.142 0.000 0.877 118 V CB 1.785 33.703 31.823 0.159 0.000 0.996 118 V HN 0.967 nan 8.190 nan 0.000 0.425 119 A N 3.763 126.631 122.820 0.080 0.000 2.511 119 A HA 0.526 4.846 4.320 0.001 0.000 0.242 119 A C 0.891 178.381 177.584 -0.157 0.000 1.069 119 A CA 0.727 52.733 52.037 -0.052 0.000 0.763 119 A CB 0.031 19.005 19.000 -0.044 0.000 1.001 119 A HN 1.196 nan 8.150 nan 0.000 0.498 120 S N -0.566 114.763 115.700 -0.619 0.000 2.509 120 S HA -0.160 4.310 4.470 0.001 0.000 0.588 120 S C -0.270 173.762 174.600 -0.947 0.000 3.389 120 S CA 1.673 59.502 58.200 -0.618 0.000 3.588 120 S CB -0.597 62.405 63.200 -0.330 0.000 0.347 120 S HN 0.906 nan 8.310 nan 0.000 1.726 121 F N -1.237 118.641 119.950 -0.121 0.000 2.631 121 F HA 0.572 5.099 4.527 0.000 0.000 0.308 121 F C -0.350 175.394 175.800 -0.093 0.000 1.097 121 F CA -0.969 56.970 58.000 -0.103 0.000 0.952 121 F CB 1.668 40.634 39.000 -0.057 0.000 1.307 121 F HN 0.280 nan 8.300 nan 0.000 0.450 122 V N 1.024 121.011 119.914 0.123 0.000 2.384 122 V HA 0.437 4.558 4.120 0.001 0.000 0.287 122 V C -0.252 175.919 176.094 0.128 0.000 1.020 122 V CA -0.784 61.572 62.300 0.094 0.000 0.850 122 V CB 1.396 33.285 31.823 0.109 0.000 0.987 122 V HN 0.817 nan 8.190 nan 0.000 0.436 123 T N 4.304 118.915 114.554 0.094 0.000 2.851 123 T HA 0.325 4.675 4.350 0.001 0.000 0.298 123 T C 0.136 174.882 174.700 0.077 0.000 0.977 123 T CA -0.223 61.919 62.100 0.070 0.000 1.126 123 T CB 1.200 70.092 68.868 0.039 0.000 0.916 123 T HN 0.410 nan 8.240 nan 0.000 0.529 124 V N 5.665 125.626 119.914 0.078 0.000 2.427 124 V HA 0.204 4.325 4.120 0.001 0.000 0.268 124 V C 1.360 177.466 176.094 0.020 0.000 1.046 124 V CA -0.275 62.063 62.300 0.064 0.000 0.970 124 V CB 0.691 32.567 31.823 0.089 0.000 1.001 124 V HN 0.784 nan 8.190 nan 0.000 0.476 125 R N 3.055 123.560 120.500 0.007 0.000 2.254 125 R HA 0.400 4.740 4.340 0.001 0.000 0.193 125 R C 0.805 177.091 176.300 -0.023 0.000 0.929 125 R CA 0.785 56.883 56.100 -0.003 0.000 1.038 125 R CB 1.071 31.373 30.300 0.005 0.000 1.009 125 R HN 0.855 nan 8.270 nan 0.000 0.512 126 G N -0.511 108.262 108.800 -0.045 0.000 2.335 126 G HA2 0.055 4.015 3.960 0.001 0.000 0.291 126 G HA3 0.055 4.015 3.960 0.001 0.000 0.291 126 G C -1.152 173.690 174.900 -0.097 0.000 1.261 126 G CA -0.024 45.038 45.100 -0.063 0.000 0.871 126 G HN 0.007 nan 8.290 nan 0.000 0.491 127 S N -0.650 114.998 115.700 -0.086 0.000 2.794 127 S HA 0.428 4.899 4.470 0.001 0.000 0.244 127 S C -0.010 174.564 174.600 -0.043 0.000 1.045 127 S CA 0.047 58.191 58.200 -0.093 0.000 1.114 127 S CB 0.497 63.620 63.200 -0.129 0.000 1.085 127 S HN 0.698 nan 8.310 nan 0.000 0.488 128 T N 2.878 117.418 114.554 -0.024 0.000 2.853 128 T HA 0.159 4.510 4.350 0.001 0.000 0.298 128 T C 0.021 174.729 174.700 0.014 0.000 0.978 128 T CA 0.182 62.280 62.100 -0.003 0.000 1.152 128 T CB 0.673 69.543 68.868 0.004 0.000 0.914 128 T HN 0.582 nan 8.240 nan 0.000 0.539 129 E N 1.915 122.129 120.200 0.024 0.000 2.259 129 E HA 0.451 4.802 4.350 0.001 0.000 0.281 129 E C 0.016 176.649 176.600 0.055 0.000 1.037 129 E CA -0.716 55.715 56.400 0.051 0.000 0.854 129 E CB 0.535 30.265 29.700 0.049 0.000 1.051 129 E HN 0.736 nan 8.360 nan 0.000 0.409 130 A N 3.343 126.210 122.820 0.079 0.000 2.313 130 A HA 0.613 4.934 4.320 0.001 0.000 0.261 130 A C -0.121 177.508 177.584 0.074 0.000 1.090 130 A CA 0.074 52.157 52.037 0.076 0.000 0.807 130 A CB 0.877 19.936 19.000 0.099 0.000 1.055 130 A HN 0.746 nan 8.150 nan 0.000 0.492 131 A N 0.232 123.087 122.820 0.059 0.000 2.256 131 A HA 0.608 4.929 4.320 0.001 0.000 0.318 131 A C 0.139 177.752 177.584 0.049 0.000 1.103 131 A CA -0.512 51.551 52.037 0.044 0.000 0.860 131 A CB 0.154 19.173 19.000 0.032 0.000 1.182 131 A HN 1.108 nan 8.150 nan 0.000 0.501 132 V N 0.594 120.527 119.914 0.031 0.000 2.788 132 V HA 0.370 4.490 4.120 0.001 0.000 0.307 132 V C 1.670 177.787 176.094 0.039 0.000 1.069 132 V CA 2.001 64.319 62.300 0.030 0.000 1.173 132 V CB 0.203 32.032 31.823 0.010 0.000 0.925 132 V HN 1.986 nan 8.190 nan 0.000 0.492 133 G N 3.075 111.904 108.800 0.049 0.000 2.258 133 G HA2 -0.137 3.824 3.960 0.001 0.000 0.233 133 G HA3 -0.137 3.824 3.960 0.001 0.000 0.233 133 G C 0.537 175.474 174.900 0.061 0.000 1.006 133 G CA 0.187 45.317 45.100 0.049 0.000 0.620 133 G HN 1.604 nan 8.290 nan 0.000 0.511 134 A N 0.671 123.533 122.820 0.071 0.000 2.466 134 A HA 0.736 5.056 4.320 0.001 0.000 0.238 134 A C 1.028 178.668 177.584 0.095 0.000 1.074 134 A CA 1.285 53.368 52.037 0.078 0.000 0.774 134 A CB 0.242 19.295 19.000 0.088 0.000 1.015 134 A HN 2.154 nan 8.150 nan 0.000 0.498 135 A N 0.461 123.331 122.820 0.083 0.000 2.322 135 A HA 0.623 4.944 4.320 0.001 0.000 0.269 135 A C -0.012 177.633 177.584 0.102 0.000 1.094 135 A CA -0.032 52.055 52.037 0.084 0.000 0.807 135 A CB 0.664 19.701 19.000 0.062 0.000 1.047 135 A HN 2.100 nan 8.150 nan 0.000 0.487 136 V N 0.403 120.380 119.914 0.105 0.000 3.204 136 V HA 0.556 4.677 4.120 0.001 0.000 0.298 136 V C -1.027 175.050 176.094 -0.029 0.000 1.328 136 V CA -0.486 61.878 62.300 0.107 0.000 1.035 136 V CB 1.837 33.813 31.823 0.256 0.000 1.095 136 V HN 1.270 nan 8.190 nan 0.000 0.442 137 c N 3.138 121.638 118.600 -0.165 0.000 3.044 137 c HA 0.996 5.566 4.570 0.001 0.000 0.315 137 c C -0.486 173.191 174.090 -0.687 0.000 1.320 137 c CA -0.882 55.134 56.329 -0.523 0.000 1.582 137 c CB 1.987 44.023 42.510 -0.789 0.000 2.039 137 c HN 1.114 nan 8.230 nan 0.000 0.466 138 R N 0.105 120.024 120.500 -0.970 0.000 2.707 138 R HA 0.809 5.150 4.340 0.001 0.000 0.272 138 R C -1.292 174.619 176.300 -0.648 0.000 1.011 138 R CA -0.228 55.289 56.100 -0.972 0.000 0.893 138 R CB 1.545 30.766 30.300 -1.798 0.000 1.233 138 R HN 0.590 nan 8.270 nan 0.000 0.464 139 S N 0.286 115.763 115.700 -0.372 0.000 2.532 139 S HA 0.862 5.333 4.470 0.001 0.000 0.299 139 S C -0.959 173.560 174.600 -0.136 0.000 1.105 139 S CA -0.189 57.927 58.200 -0.140 0.000 1.018 139 S CB 1.570 64.777 63.200 0.011 0.000 1.021 139 S HN 0.971 nan 8.310 nan 0.000 0.483 140 G N 2.608 111.353 108.800 -0.093 0.000 2.698 140 G HA2 0.433 4.393 3.960 0.001 0.000 0.293 140 G HA3 0.433 4.393 3.960 0.001 0.000 0.293 140 G C 0.003 174.873 174.900 -0.049 0.000 1.437 140 G CA -0.845 44.213 45.100 -0.069 0.000 0.852 140 G HN 0.705 nan 8.290 nan 0.000 0.499 141 R N -0.705 119.769 120.500 -0.042 0.000 2.293 141 R HA 0.044 4.385 4.340 0.001 0.000 0.219 141 R C 1.400 177.679 176.300 -0.035 0.000 1.091 141 R CA 2.361 58.438 56.100 -0.038 0.000 1.004 141 R CB -0.812 29.464 30.300 -0.039 0.000 0.865 141 R HN 0.359 nan 8.270 nan 0.000 0.469 142 T N -0.566 113.968 114.554 -0.034 0.000 2.988 142 T HA 0.054 4.404 4.350 0.001 0.000 0.240 142 T C 0.805 175.488 174.700 -0.028 0.000 1.014 142 T CA 1.080 63.164 62.100 -0.028 0.000 1.155 142 T CB -0.051 68.805 68.868 -0.021 0.000 0.872 142 T HN 0.589 nan 8.240 nan 0.000 0.440 157 Y N 2.405 122.632 120.300 -0.122 0.000 2.367 157 Y HA 0.638 5.189 4.550 0.001 0.000 0.342 157 Y C -0.252 175.566 175.900 -0.137 0.000 0.979 157 Y CA -0.373 57.642 58.100 -0.142 0.000 1.161 157 Y CB 0.995 39.381 38.460 -0.123 0.000 1.155 157 Y HN 0.245 nan 8.280 nan 0.000 0.503 158 Q N 5.346 124.881 119.800 -0.442 0.000 2.365 158 Q HA 0.489 4.830 4.340 0.001 0.000 0.269 158 Q C -1.098 174.610 176.000 -0.487 0.000 1.061 158 Q CA -0.574 55.020 55.803 -0.349 0.000 0.816 158 Q CB 2.246 30.832 28.738 -0.253 0.000 1.325 158 Q HN 0.705 nan 8.270 nan 0.000 0.446 159 c N 0.176 118.601 118.600 -0.293 0.000 2.719 159 c HA 1.035 5.606 4.570 0.001 0.000 0.327 159 c C 0.809 174.842 174.090 -0.095 0.000 1.238 159 c CA -0.168 56.025 56.329 -0.225 0.000 1.727 159 c CB 1.754 44.184 42.510 -0.134 0.000 2.256 159 c HN 1.046 nan 8.230 nan 0.000 0.489 160 G N 0.474 109.263 108.800 -0.018 0.000 2.393 160 G HA2 0.670 4.631 3.960 0.001 0.000 0.264 160 G HA3 0.670 4.631 3.960 0.001 0.000 0.264 160 G C -0.934 174.030 174.900 0.107 0.000 1.221 160 G CA 0.447 45.580 45.100 0.055 0.000 0.912 160 G HN 1.021 nan 8.290 nan 0.000 0.483 161 T N -1.973 112.667 114.554 0.143 0.000 2.901 161 T HA 0.727 5.077 4.350 0.001 0.000 0.293 161 T C -0.587 174.227 174.700 0.190 0.000 1.084 161 T CA -0.652 61.537 62.100 0.148 0.000 1.008 161 T CB 1.755 70.680 68.868 0.096 0.000 1.170 161 T HN 0.578 nan 8.240 nan 0.000 0.509 162 I N 2.508 123.183 120.570 0.175 0.000 2.416 162 I HA 0.242 4.413 4.170 0.001 0.000 0.288 162 I C 1.610 177.772 176.117 0.076 0.000 1.051 162 I CA -0.330 61.059 61.300 0.148 0.000 1.375 162 I CB 1.640 39.733 38.000 0.154 0.000 1.407 162 I HN 1.041 nan 8.210 nan 0.000 0.516 163 T N 1.975 116.554 114.554 0.043 0.000 2.990 163 T HA 0.586 4.936 4.350 0.001 0.000 0.250 163 T C 0.353 175.047 174.700 -0.011 0.000 1.041 163 T CA 0.021 62.133 62.100 0.021 0.000 1.010 163 T CB 0.499 69.386 68.868 0.031 0.000 1.003 163 T HN 0.648 nan 8.240 nan 0.000 0.499 164 A N 0.413 123.206 122.820 -0.046 0.000 2.599 164 A HA 0.664 4.985 4.320 0.001 0.000 0.294 164 A C -1.629 175.881 177.584 -0.122 0.000 1.055 164 A CA -1.119 50.877 52.037 -0.068 0.000 0.683 164 A CB 1.264 20.226 19.000 -0.064 0.000 1.278 164 A HN 0.173 nan 8.150 nan 0.000 0.412 165 K N 0.623 120.957 120.400 -0.111 0.000 2.340 165 K HA 0.542 4.863 4.320 0.001 0.000 0.244 165 K C 0.027 176.556 176.600 -0.119 0.000 0.973 165 K CA -0.852 55.351 56.287 -0.139 0.000 0.828 165 K CB 1.675 34.115 32.500 -0.101 0.000 1.226 165 K HN 0.899 nan 8.250 nan 0.000 0.437 166 N N 0.539 119.161 118.700 -0.130 0.000 2.740 166 N HA -0.169 4.571 4.740 0.001 0.000 0.248 166 N C -1.102 174.345 175.510 -0.104 0.000 1.062 166 N CA -0.193 52.795 53.050 -0.104 0.000 0.704 166 N CB -0.442 38.000 38.487 -0.075 0.000 0.968 166 N HN 0.173 nan 8.380 nan 0.000 0.547 167 V N 0.961 120.798 119.914 -0.127 0.000 2.644 167 V HA 0.312 4.432 4.120 0.001 0.000 0.295 167 V C 0.897 176.917 176.094 -0.124 0.000 1.053 167 V CA -0.052 62.177 62.300 -0.118 0.000 0.987 167 V CB 1.773 33.517 31.823 -0.132 0.000 1.006 167 V HN 0.137 nan 8.190 nan 0.000 0.472 168 T N 3.616 118.099 114.554 -0.119 0.000 2.829 168 T HA 0.650 5.000 4.350 0.001 0.000 0.282 168 T C -0.013 174.572 174.700 -0.192 0.000 0.990 168 T CA -0.227 61.789 62.100 -0.140 0.000 1.028 168 T CB 1.435 70.233 68.868 -0.117 0.000 0.951 168 T HN 0.935 nan 8.240 nan 0.000 0.460 169 A N 3.370 126.011 122.820 -0.298 0.000 2.288 169 A HA 0.550 4.870 4.320 0.001 0.000 0.320 169 A C 0.175 177.464 177.584 -0.491 0.000 1.217 169 A CA -0.876 50.868 52.037 -0.487 0.000 0.840 169 A CB 0.375 18.846 19.000 -0.882 0.000 1.179 169 A HN 0.734 nan 8.150 nan 0.000 0.504 170 N N 2.662 121.175 118.700 -0.311 0.000 2.807 170 N HA 0.173 4.913 4.740 0.001 0.000 0.259 170 N C -0.989 174.470 175.510 -0.086 0.000 1.149 170 N CA 0.484 53.431 53.050 -0.172 0.000 1.042 170 N CB -0.067 38.372 38.487 -0.080 0.000 1.367 170 N HN 0.671 nan 8.380 nan 0.000 0.516 171 Y N 0.320 120.623 120.300 0.004 0.000 2.300 171 Y HA 0.311 4.862 4.550 0.002 0.000 0.328 171 Y C 1.464 177.372 175.900 0.014 0.000 1.270 171 Y CA -1.170 56.947 58.100 0.027 0.000 1.352 171 Y CB 0.719 39.232 38.460 0.088 0.000 1.286 171 Y HN 0.326 nan 8.280 nan 0.000 0.536 175 G N 0.425 109.207 108.800 -0.030 0.000 2.350 175 G HA2 0.494 4.455 3.960 0.001 0.000 0.304 175 G HA3 0.494 4.455 3.960 0.001 0.000 0.304 175 G C -1.188 173.657 174.900 -0.091 0.000 1.421 175 G CA -0.428 44.625 45.100 -0.078 0.000 0.934 175 G HN 0.457 nan 8.290 nan 0.000 0.632 176 A N -0.946 121.811 122.820 -0.105 0.000 2.425 176 A HA 0.646 4.967 4.320 0.001 0.000 0.242 176 A C 0.194 177.690 177.584 -0.146 0.000 1.077 176 A CA 0.051 52.007 52.037 -0.135 0.000 0.781 176 A CB 0.749 19.683 19.000 -0.110 0.000 1.020 176 A HN 1.720 nan 8.150 nan 0.000 0.494 177 V N 3.998 123.805 119.914 -0.178 0.000 2.380 177 V HA 0.351 4.471 4.120 0.001 0.000 0.286 177 V C 0.132 176.154 176.094 -0.121 0.000 1.015 177 V CA -0.562 61.674 62.300 -0.107 0.000 0.834 177 V CB 0.989 32.831 31.823 0.031 0.000 1.009 177 V HN 0.961 nan 8.190 nan 0.000 0.428 178 R N 2.444 122.900 120.500 -0.073 0.000 2.573 178 R HA 0.619 4.959 4.340 0.001 0.000 0.272 178 R C 1.149 177.414 176.300 -0.058 0.000 1.009 178 R CA -0.008 56.049 56.100 -0.072 0.000 1.059 178 R CB 1.478 31.743 30.300 -0.058 0.000 1.112 178 R HN 1.029 nan 8.270 nan 0.000 0.517 179 G N 1.144 109.900 108.800 -0.074 0.000 2.160 179 G HA2 -0.266 3.695 3.960 0.001 0.000 0.251 179 G HA3 -0.266 3.695 3.960 0.001 0.000 0.251 179 G C 0.086 174.917 174.900 -0.116 0.000 1.008 179 G CA 0.112 45.164 45.100 -0.080 0.000 0.724 179 G HN 0.364 nan 8.290 nan 0.000 0.514 180 L N 0.264 121.401 121.223 -0.143 0.000 2.453 180 L HA 0.545 4.886 4.340 0.001 0.000 0.261 180 L C 0.935 177.586 176.870 -0.364 0.000 1.179 180 L CA -0.322 54.380 54.840 -0.229 0.000 0.813 180 L CB 0.856 42.810 42.059 -0.176 0.000 1.110 180 L HN 0.102 nan 8.230 nan 0.000 0.466 181 T N 1.092 115.236 114.554 -0.684 0.000 2.867 181 T HA 0.271 4.621 4.350 0.001 0.000 0.282 181 T C -0.482 173.719 174.700 -0.833 0.000 1.000 181 T CA -0.497 61.109 62.100 -0.822 0.000 1.042 181 T CB 1.570 69.692 68.868 -1.243 0.000 0.973 181 T HN 0.519 nan 8.240 nan 0.000 0.465 182 Q N 1.398 120.921 119.800 -0.462 0.000 2.293 182 Q HA 0.638 4.979 4.340 0.001 0.000 0.261 182 Q C -0.553 175.374 176.000 -0.121 0.000 0.960 182 Q CA -0.768 54.877 55.803 -0.264 0.000 0.882 182 Q CB 1.245 29.904 28.738 -0.132 0.000 1.275 182 Q HN 0.859 nan 8.270 nan 0.000 0.445 183 G N 2.418 111.213 108.800 -0.009 0.000 2.600 183 G HA2 0.481 4.442 3.960 0.001 0.000 0.303 183 G HA3 0.481 4.442 3.960 0.001 0.000 0.303 183 G C -1.124 173.956 174.900 0.301 0.000 1.253 183 G CA -0.796 44.461 45.100 0.261 0.000 0.974 183 G HN 0.810 nan 8.290 nan 0.000 0.483 191 c N 0.721 119.314 118.600 -0.013 0.000 2.553 191 c HA 0.789 5.359 4.570 0.001 0.000 0.345 191 c C 0.679 174.760 174.090 -0.015 0.000 1.369 191 c CA -0.870 55.468 56.329 0.016 0.000 2.447 191 c CB -0.174 42.341 42.510 0.007 0.000 2.358 191 c HN 0.895 nan 8.230 nan 0.000 0.676 192 R N 1.016 121.523 120.500 0.011 0.000 2.401 192 R HA 0.452 4.792 4.340 0.001 0.000 0.299 192 R C 1.235 177.533 176.300 -0.004 0.000 1.064 192 R CA 1.045 57.147 56.100 0.003 0.000 1.000 192 R CB 0.334 30.628 30.300 -0.009 0.000 0.973 192 R HN 1.312 nan 8.270 nan 0.000 0.438 193 G N 2.467 111.266 108.800 -0.001 0.000 2.428 193 G HA2 -0.212 3.748 3.960 0.001 0.000 0.199 193 G HA3 -0.212 3.748 3.960 0.001 0.000 0.199 193 G C 0.547 175.438 174.900 -0.016 0.000 1.005 193 G CA -0.138 44.947 45.100 -0.024 0.000 0.671 193 G HN 0.571 nan 8.290 nan 0.000 0.485 194 D N 1.625 122.032 120.400 0.012 0.000 2.312 194 D HA 0.149 4.789 4.640 0.001 0.000 0.211 194 D C 1.513 177.853 176.300 0.065 0.000 0.964 194 D CA 0.995 55.008 54.000 0.022 0.000 0.877 194 D CB -0.097 40.717 40.800 0.023 0.000 0.924 194 D HN 0.422 nan 8.370 nan 0.000 0.515 195 S N -0.639 115.116 115.700 0.092 0.000 2.558 195 S HA 0.288 4.759 4.470 0.001 0.000 0.293 195 S C 1.640 176.291 174.600 0.085 0.000 1.292 195 S CA 0.594 58.872 58.200 0.130 0.000 1.063 195 S CB 0.937 64.232 63.200 0.158 0.000 0.831 195 S HN 0.452 nan 8.310 nan 0.000 0.499 196 G N 2.114 110.991 108.800 0.129 0.000 2.267 196 G HA2 -0.214 3.746 3.960 0.001 0.000 0.257 196 G HA3 -0.214 3.746 3.960 0.001 0.000 0.257 196 G C 0.485 175.451 174.900 0.111 0.000 0.998 196 G CA 0.005 45.197 45.100 0.154 0.000 0.620 196 G HN 1.194 nan 8.290 nan 0.000 0.529 197 G N 0.382 109.226 108.800 0.073 0.000 2.614 197 G HA2 0.486 4.446 3.960 0.001 0.000 0.239 197 G HA3 0.486 4.446 3.960 0.001 0.000 0.239 197 G C 0.508 175.370 174.900 -0.062 0.000 1.240 197 G CA 0.844 45.923 45.100 -0.035 0.000 0.842 197 G HN 1.068 nan 8.290 nan 0.000 0.584 198 S N -0.444 115.105 115.700 -0.251 0.000 2.576 198 S HA 0.281 4.752 4.470 0.001 0.000 0.276 198 S C -1.071 173.480 174.600 -0.082 0.000 1.339 198 S CA 0.065 58.062 58.200 -0.339 0.000 1.039 198 S CB 0.805 63.689 63.200 -0.527 0.000 0.902 198 S HN 0.498 nan 8.310 nan 0.000 0.516 199 W N 1.951 123.219 121.300 -0.054 0.000 2.619 199 W HA 0.738 5.398 4.660 0.001 0.000 0.327 199 W C -0.322 176.174 176.519 -0.039 0.000 1.027 199 W CA -0.432 56.779 57.345 -0.223 0.000 1.233 199 W CB 0.953 29.980 29.460 -0.722 0.000 1.370 199 W HN 0.510 nan 8.180 nan 0.000 0.453 200 I N 2.515 123.161 120.570 0.127 0.000 3.006 200 I HA 0.481 4.652 4.170 0.001 0.000 0.306 200 I C 0.064 176.240 176.117 0.097 0.000 1.250 200 I CA -0.690 60.703 61.300 0.156 0.000 0.996 200 I CB 2.117 40.268 38.000 0.251 0.000 1.261 200 I HN 0.353 nan 8.210 nan 0.000 0.442 201 T N 0.918 115.530 114.554 0.097 0.000 2.874 201 T HA 0.228 4.578 4.350 0.001 0.000 0.281 201 T C 1.222 175.983 174.700 0.102 0.000 0.994 201 T CA 0.085 62.237 62.100 0.087 0.000 1.015 201 T CB 1.491 70.404 68.868 0.074 0.000 1.028 201 T HN 0.734 nan 8.240 nan 0.000 0.523 202 S N 1.274 117.033 115.700 0.099 0.000 2.383 202 S HA 0.030 4.500 4.470 0.001 0.000 0.229 202 S C 1.386 176.033 174.600 0.078 0.000 1.030 202 S CA 0.324 58.587 58.200 0.104 0.000 1.002 202 S CB -1.106 62.145 63.200 0.085 0.000 0.829 202 S HN 1.206 nan 8.310 nan 0.000 0.467 208 Q N 1.292 121.112 119.800 0.033 0.000 2.360 208 Q HA 0.600 4.941 4.340 0.001 0.000 0.254 208 Q C 0.318 176.309 176.000 -0.014 0.000 0.975 208 Q CA -0.270 55.532 55.803 -0.002 0.000 0.912 208 Q CB 1.757 30.499 28.738 0.008 0.000 1.212 208 Q HN 0.420 nan 8.270 nan 0.000 0.452 209 A N 3.400 126.147 122.820 -0.123 0.000 2.491 209 A HA 0.064 4.385 4.320 0.001 0.000 0.261 209 A C 0.839 178.340 177.584 -0.138 0.000 1.101 209 A CA 0.034 51.906 52.037 -0.276 0.000 0.772 209 A CB 0.312 18.760 19.000 -0.920 0.000 1.043 209 A HN 0.588 nan 8.150 nan 0.000 0.501 210 Q N 1.670 121.471 119.800 0.001 0.000 2.390 210 Q HA 0.307 4.648 4.340 0.001 0.000 0.216 210 Q C 0.949 177.019 176.000 0.116 0.000 0.916 210 Q CA 1.193 57.011 55.803 0.026 0.000 0.911 210 Q CB 0.578 29.253 28.738 -0.105 0.000 1.035 210 Q HN 1.170 nan 8.270 nan 0.000 0.541 211 G N -0.033 108.877 108.800 0.183 0.000 2.333 211 G HA2 0.343 4.303 3.960 0.001 0.000 0.288 211 G HA3 0.343 4.303 3.960 0.001 0.000 0.288 211 G C -1.642 173.526 174.900 0.447 0.000 1.286 211 G CA -0.248 45.066 45.100 0.358 0.000 0.865 211 G HN 0.171 nan 8.290 nan 0.000 0.506 212 V N -2.712 117.451 119.914 0.416 0.000 2.680 212 V HA 0.844 4.965 4.120 0.001 0.000 0.309 212 V C 0.327 176.674 176.094 0.422 0.000 1.052 212 V CA -0.924 61.602 62.300 0.378 0.000 0.908 212 V CB 1.631 33.637 31.823 0.306 0.000 1.001 212 V HN 1.257 nan 8.190 nan 0.000 0.431 213 M N 3.789 123.688 119.600 0.498 0.000 2.284 213 M HA 0.250 4.731 4.480 0.001 0.000 0.351 213 M C 1.030 177.561 176.300 0.385 0.000 1.443 213 M CA 1.346 56.970 55.300 0.539 0.000 1.031 213 M CB 0.946 33.832 32.600 0.476 0.000 1.893 213 M HN 1.103 nan 8.290 nan 0.000 0.456 214 S N 2.777 118.707 115.700 0.384 0.000 2.694 214 S HA 0.707 5.178 4.470 0.001 0.000 0.225 214 S C 0.481 175.294 174.600 0.355 0.000 1.012 214 S CA 0.388 58.835 58.200 0.411 0.000 0.896 214 S CB 0.024 63.476 63.200 0.419 0.000 0.838 214 S HN 0.971 nan 8.310 nan 0.000 0.604 215 G N -1.699 107.306 108.800 0.342 0.000 2.494 215 G HA2 0.517 4.478 3.960 0.001 0.000 0.308 215 G HA3 0.517 4.478 3.960 0.001 0.000 0.308 215 G C 0.162 175.223 174.900 0.268 0.000 1.263 215 G CA 0.061 45.320 45.100 0.265 0.000 0.840 215 G HN 1.191 nan 8.290 nan 0.000 0.479 216 G N -1.618 107.324 108.800 0.236 0.000 4.444 216 G HA2 0.351 4.312 3.960 0.001 0.000 0.158 216 G HA3 0.351 4.312 3.960 0.001 0.000 0.158 216 G C 1.480 176.463 174.900 0.138 0.000 1.789 216 G CA 1.119 46.327 45.100 0.179 0.000 0.886 216 G HN 1.923 nan 8.290 nan 0.000 0.284 217 G N 1.275 110.079 108.800 0.006 0.000 2.615 217 G HA2 0.266 4.226 3.960 0.001 0.000 0.213 217 G HA3 0.266 4.226 3.960 0.001 0.000 0.213 217 G C 0.525 175.431 174.900 0.010 0.000 1.135 217 G CA 1.715 46.818 45.100 0.005 0.000 0.772 217 G HN 1.147 nan 8.290 nan 0.000 0.542 218 N N -1.940 116.769 118.700 0.014 0.000 3.204 218 N HA 0.329 5.070 4.740 0.001 0.000 0.285 218 N C -0.322 175.205 175.510 0.028 0.000 1.536 218 N CA -0.652 52.410 53.050 0.021 0.000 0.832 218 N CB 0.379 38.873 38.487 0.012 0.000 1.645 218 N HN -0.075 nan 8.380 nan 0.000 0.586 219 N N -1.701 117.020 118.700 0.035 0.000 2.282 219 N HA 0.174 4.914 4.740 0.001 0.000 0.240 219 N C -1.088 174.440 175.510 0.030 0.000 1.182 219 N CA -0.471 52.602 53.050 0.039 0.000 0.874 219 N CB -0.435 38.086 38.487 0.057 0.000 1.126 219 N HN 0.494 nan 8.380 nan 0.000 0.516 220 c N 1.006 119.617 118.600 0.019 0.000 2.459 220 c HA 0.673 5.243 4.570 0.001 0.000 0.358 220 c C 1.479 175.576 174.090 0.011 0.000 1.162 220 c CA -0.156 56.179 56.329 0.011 0.000 1.559 220 c CB -1.512 40.998 42.510 0.001 0.000 2.132 220 c HN 0.668 nan 8.230 nan 0.000 0.536 221 A N 2.385 125.223 122.820 0.030 0.000 1.917 221 A HA 0.095 4.416 4.320 0.001 0.000 0.200 221 A C 2.045 179.654 177.584 0.042 0.000 1.671 221 A CA 0.645 52.705 52.037 0.039 0.000 1.034 221 A CB -0.737 18.285 19.000 0.038 0.000 1.057 221 A HN 0.717 nan 8.150 nan 0.000 0.507 222 S N 0.416 116.136 115.700 0.034 0.000 2.465 222 S HA -0.205 4.265 4.470 0.001 0.000 0.241 222 S C 1.384 176.002 174.600 0.031 0.000 1.000 222 S CA 1.585 59.803 58.200 0.031 0.000 0.964 222 S CB -0.371 62.843 63.200 0.024 0.000 0.763 222 S HN 0.646 nan 8.310 nan 0.000 0.512 223 Q N -0.046 119.773 119.800 0.032 0.000 2.247 223 Q HA 0.285 4.625 4.340 0.001 0.000 0.211 223 Q C 0.042 176.067 176.000 0.040 0.000 0.861 223 Q CA -0.183 55.639 55.803 0.031 0.000 0.949 223 Q CB 0.505 29.259 28.738 0.027 0.000 1.115 223 Q HN 0.445 nan 8.270 nan 0.000 0.507 224 R N 0.711 121.242 120.500 0.052 0.000 2.404 224 R HA 0.370 4.710 4.340 0.001 0.000 0.291 224 R C -0.422 175.925 176.300 0.077 0.000 1.025 224 R CA -0.123 56.018 56.100 0.068 0.000 0.991 224 R CB 1.478 31.828 30.300 0.084 0.000 1.053 224 R HN -0.123 nan 8.270 nan 0.000 0.479 225 S N 1.399 117.148 115.700 0.082 0.000 2.718 225 S HA 0.288 4.758 4.470 0.001 0.000 0.294 225 S C -1.090 173.578 174.600 0.114 0.000 1.157 225 S CA -0.585 57.659 58.200 0.074 0.000 1.121 225 S CB 0.921 64.147 63.200 0.043 0.000 1.015 225 S HN 0.483 nan 8.310 nan 0.000 0.479 226 S N 5.448 121.245 115.700 0.162 0.000 2.498 226 S HA 0.531 5.002 4.470 0.001 0.000 0.324 226 S C -0.467 174.226 174.600 0.155 0.000 1.071 226 S CA -0.635 57.726 58.200 0.269 0.000 1.113 226 S CB 0.495 63.991 63.200 0.494 0.000 0.976 226 S HN 0.737 nan 8.310 nan 0.000 0.462 227 L N 4.685 125.985 121.223 0.129 0.000 2.309 227 L HA 0.719 5.060 4.340 0.001 0.000 0.282 227 L C -0.536 176.329 176.870 -0.008 0.000 1.036 227 L CA -0.905 53.914 54.840 -0.036 0.000 0.806 227 L CB 0.672 42.730 42.059 -0.002 0.000 1.220 227 L HN 0.627 nan 8.230 nan 0.000 0.429 228 F N -0.365 119.392 119.950 -0.322 0.000 2.563 228 F HA 0.690 5.217 4.527 0.001 0.000 0.316 228 F C -0.366 175.350 175.800 -0.139 0.000 1.076 228 F CA -1.343 56.461 58.000 -0.326 0.000 0.921 228 F CB 1.343 39.781 39.000 -0.937 0.000 1.209 228 F HN 0.362 nan 8.300 nan 0.000 0.462 229 E N 2.686 123.011 120.200 0.208 0.000 2.229 229 E HA 0.296 4.646 4.350 0.001 0.000 0.283 229 E C -0.516 176.248 176.600 0.273 0.000 1.030 229 E CA -0.316 56.189 56.400 0.176 0.000 0.836 229 E CB 0.661 30.502 29.700 0.235 0.000 1.068 229 E HN 0.658 nan 8.360 nan 0.000 0.401 230 R N 3.662 124.266 120.500 0.174 0.000 2.585 230 R HA -0.003 4.338 4.340 0.001 0.000 0.275 230 R C 0.934 177.348 176.300 0.190 0.000 1.018 230 R CA -0.249 55.973 56.100 0.205 0.000 1.072 230 R CB 0.336 30.689 30.300 0.089 0.000 0.953 230 R HN 0.607 nan 8.270 nan 0.000 0.419 231 L N 3.494 124.825 121.223 0.181 0.000 2.109 231 L HA -0.138 4.203 4.340 0.001 0.000 0.207 231 L C 1.940 178.848 176.870 0.063 0.000 1.086 231 L CA 1.694 56.611 54.840 0.129 0.000 0.760 231 L CB -0.309 41.778 42.059 0.047 0.000 0.910 231 L HN 0.618 nan 8.230 nan 0.000 0.437 232 Q N 0.260 120.082 119.800 0.037 0.000 2.047 232 Q HA -0.215 4.125 4.340 0.001 0.000 0.211 232 Q C -0.526 175.470 176.000 -0.006 0.000 1.005 232 Q CA 2.871 58.677 55.803 0.005 0.000 0.866 232 Q CB -1.434 27.305 28.738 0.000 0.000 0.938 232 Q HN 0.465 nan 8.270 nan 0.000 0.414 233 P HA -0.121 nan 4.420 nan 0.000 0.221 233 P C 0.560 177.825 177.300 -0.059 0.000 1.150 233 P CA 1.150 64.231 63.100 -0.032 0.000 0.800 233 P CB -0.140 31.549 31.700 -0.017 0.000 0.787 234 I N 1.342 121.914 120.570 0.004 0.000 3.472 234 I HA -0.133 4.038 4.170 0.001 0.000 0.313 234 I C 1.749 177.860 176.117 -0.010 0.000 1.173 234 I CA 0.497 61.810 61.300 0.022 0.000 1.198 234 I CB -1.272 36.842 38.000 0.188 0.000 0.992 234 I HN -0.001 nan 8.210 nan 0.000 0.538 235 S N 0.332 115.986 115.700 -0.077 0.000 2.860 235 S HA -0.514 3.957 4.470 0.001 0.000 0.369 235 S C 1.792 176.318 174.600 -0.123 0.000 1.562 235 S CA 2.369 60.519 58.200 -0.084 0.000 1.078 235 S CB -0.925 62.235 63.200 -0.066 0.000 0.994 235 S HN 0.740 nan 8.310 nan 0.000 0.469 236 Q N 0.542 120.216 119.800 -0.211 0.000 2.112 236 Q HA -0.149 4.191 4.340 0.001 0.000 0.206 236 Q C 1.615 177.409 176.000 -0.345 0.000 0.987 236 Q CA 2.097 57.685 55.803 -0.359 0.000 0.858 236 Q CB -0.191 28.174 28.738 -0.623 0.000 0.905 236 Q HN 0.940 nan 8.270 nan 0.000 0.420 237 Y N -1.662 118.603 120.300 -0.058 0.000 2.457 237 Y HA 0.282 4.833 4.550 0.002 0.000 0.263 237 Y C 1.163 176.936 175.900 -0.213 0.000 1.164 237 Y CA -0.219 57.797 58.100 -0.140 0.000 1.274 237 Y CB 0.995 39.279 38.460 -0.293 0.000 1.097 237 Y HN 0.287 nan 8.280 nan 0.000 0.523 238 G N 1.643 110.410 108.800 -0.056 0.000 2.246 238 G HA2 -0.289 3.672 3.960 0.001 0.000 0.273 238 G HA3 -0.289 3.672 3.960 0.001 0.000 0.273 238 G C -0.309 174.503 174.900 -0.148 0.000 1.055 238 G CA -0.027 45.023 45.100 -0.082 0.000 0.851 238 G HN 0.281 nan 8.290 nan 0.000 0.500 239 L N -0.013 121.110 121.223 -0.168 0.000 2.360 239 L HA 0.713 5.054 4.340 0.001 0.000 0.271 239 L C 0.550 177.345 176.870 -0.125 0.000 1.057 239 L CA -0.755 53.959 54.840 -0.211 0.000 0.803 239 L CB 1.889 43.802 42.059 -0.244 0.000 1.207 239 L HN 0.133 nan 8.230 nan 0.000 0.445 240 S N 1.815 117.449 115.700 -0.109 0.000 2.482 240 S HA 0.508 4.979 4.470 0.001 0.000 0.303 240 S C -0.670 173.900 174.600 -0.050 0.000 1.091 240 S CA -0.562 57.596 58.200 -0.069 0.000 1.057 240 S CB 1.897 65.063 63.200 -0.057 0.000 1.031 240 S HN 0.302 nan 8.310 nan 0.000 0.485 241 L N 3.605 124.801 121.223 -0.045 0.000 2.397 241 L HA 0.386 4.727 4.340 0.001 0.000 0.271 241 L C -0.532 176.332 176.870 -0.010 0.000 1.148 241 L CA 0.105 54.927 54.840 -0.029 0.000 0.825 241 L CB 0.719 42.730 42.059 -0.080 0.000 1.117 241 L HN 0.453 nan 8.230 nan 0.000 0.456 242 V N 4.336 124.263 119.914 0.022 0.000 2.488 242 V HA 0.447 4.568 4.120 0.001 0.000 0.277 242 V C 0.513 176.617 176.094 0.016 0.000 1.046 242 V CA 0.018 62.330 62.300 0.020 0.000 0.986 242 V CB 0.850 32.697 31.823 0.039 0.000 0.989 242 V HN 1.001 nan 8.190 nan 0.000 0.475 243 T N 2.104 116.659 114.554 0.002 0.000 2.907 243 T HA 0.912 5.262 4.350 0.001 0.000 0.290 243 T C -0.132 174.567 174.700 -0.002 0.000 1.066 243 T CA -0.215 61.885 62.100 0.000 0.000 1.012 243 T CB 2.218 71.078 68.868 -0.013 0.000 1.184 243 T HN 0.926 nan 8.240 nan 0.000 0.522 244 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 45.097 45.100 -0.005 0.000 0.502 244 G HN 0.000 nan 8.290 nan 0.000 0.925