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 8lpr_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 0.000 175.495 175.510 -0.024 0.000 1.280 15 N CA 0.000 53.041 53.050 -0.016 0.000 0.885 15 N CB 0.000 38.474 38.487 -0.023 0.000 1.341 16 I N 2.255 122.810 120.570 -0.026 0.000 2.301 16 I HA 0.398 4.569 4.170 0.001 0.000 0.292 16 I C 0.022 176.106 176.117 -0.055 0.000 1.046 16 I CA -0.542 60.724 61.300 -0.056 0.000 1.282 16 I CB 0.434 38.428 38.000 -0.011 0.000 1.409 16 I HN 0.147 nan 8.210 nan 0.000 0.484 17 V N 4.922 124.795 119.914 -0.069 0.000 2.735 17 V HA 0.613 4.734 4.120 0.001 0.000 0.310 17 V C 0.767 176.810 176.094 -0.086 0.000 1.061 17 V CA -0.865 61.419 62.300 -0.027 0.000 0.913 17 V CB 2.119 33.975 31.823 0.056 0.000 1.005 17 V HN 0.875 nan 8.190 nan 0.000 0.428 18 G N 1.738 110.486 108.800 -0.087 0.000 2.491 18 G HA2 0.509 4.470 3.960 0.001 0.000 0.238 18 G HA3 0.509 4.470 3.960 0.001 0.000 0.238 18 G C 0.439 175.256 174.900 -0.137 0.000 1.277 18 G CA 0.828 45.802 45.100 -0.210 0.000 0.851 18 G HN 1.748 nan 8.290 nan 0.000 0.573 30 E N 2.335 122.534 120.200 -0.001 0.000 2.366 30 E HA 0.464 4.815 4.350 0.001 0.000 0.266 30 E C -1.810 174.847 176.600 0.095 0.000 1.051 30 E CA -0.377 56.027 56.400 0.008 0.000 0.884 30 E CB 1.078 30.767 29.700 -0.018 0.000 1.006 30 E HN 0.558 nan 8.360 nan 0.000 0.417 31 Y N 0.070 120.353 120.300 -0.028 0.000 2.562 31 Y HA 0.558 5.108 4.550 -0.000 0.000 0.345 31 Y C -1.102 174.829 175.900 0.051 0.000 1.045 31 Y CA -1.095 57.014 58.100 0.015 0.000 1.028 31 Y CB 1.000 39.480 38.460 0.033 0.000 1.297 31 Y HN 0.394 nan 8.280 nan 0.000 0.463 32 S N 1.863 117.600 115.700 0.063 0.000 2.664 32 S HA 0.845 5.315 4.470 0.001 0.000 0.304 32 S C -1.182 173.481 174.600 0.105 0.000 1.099 32 S CA -0.726 57.453 58.200 -0.034 0.000 1.003 32 S CB 1.899 65.104 63.200 0.008 0.000 1.092 32 S HN 0.594 nan 8.310 nan 0.000 0.525 33 I N 1.795 122.386 120.570 0.035 0.000 2.436 33 I HA 0.418 4.589 4.170 0.001 0.000 0.289 33 I C -0.382 175.752 176.117 0.028 0.000 1.010 33 I CA -0.358 61.002 61.300 0.100 0.000 1.098 33 I CB 1.174 39.190 38.000 0.028 0.000 1.266 33 I HN 0.673 nan 8.210 nan 0.000 0.434 34 N N 4.702 123.429 118.700 0.045 0.000 2.716 34 N HA -0.250 4.491 4.740 0.001 0.000 0.250 34 N C -0.041 175.474 175.510 0.008 0.000 1.033 34 N CA 0.780 53.839 53.050 0.015 0.000 0.727 34 N CB -1.171 37.306 38.487 -0.016 0.000 0.950 34 N HN 0.805 nan 8.380 nan 0.000 0.541 40 S N 0.528 116.191 115.700 -0.061 0.000 2.585 40 S HA 0.608 5.078 4.470 0.001 0.000 0.273 40 S C -0.307 174.217 174.600 -0.126 0.000 1.339 40 S CA 0.073 58.222 58.200 -0.086 0.000 1.028 40 S CB 0.336 63.477 63.200 -0.099 0.000 0.906 40 S HN 0.416 nan 8.310 nan 0.000 0.528 41 L N 1.387 122.523 121.223 -0.146 0.000 2.334 41 L HA 0.650 4.991 4.340 0.001 0.000 0.273 41 L C -0.429 176.269 176.870 -0.287 0.000 1.013 41 L CA -0.640 54.072 54.840 -0.214 0.000 0.816 41 L CB 1.648 43.627 42.059 -0.134 0.000 1.278 41 L HN 0.663 nan 8.230 nan 0.000 0.431 42 c N -0.239 118.065 118.600 -0.493 0.000 3.335 42 c HA 0.680 5.250 4.570 0.001 0.000 0.356 42 c C -0.280 173.636 174.090 -0.289 0.000 1.570 42 c CA -0.482 55.599 56.329 -0.413 0.000 1.271 42 c CB 2.581 44.852 42.510 -0.398 0.000 1.873 42 c HN 0.824 nan 8.230 nan 0.000 0.439 43 S N 0.011 115.715 115.700 0.006 0.000 2.566 43 S HA 0.641 5.112 4.470 0.001 0.000 0.298 43 S C -0.796 173.925 174.600 0.202 0.000 1.083 43 S CA -0.458 57.799 58.200 0.094 0.000 0.978 43 S CB 1.574 64.783 63.200 0.016 0.000 1.073 43 S HN 0.509 nan 8.310 nan 0.000 0.491 44 V N 2.652 122.544 119.914 -0.037 0.000 2.715 44 V HA 0.321 4.442 4.120 0.001 0.000 0.299 44 V C 1.401 177.341 176.094 -0.257 0.000 1.054 44 V CA 0.482 62.546 62.300 -0.393 0.000 1.077 44 V CB 0.921 32.296 31.823 -0.747 0.000 0.972 44 V HN 1.110 nan 8.190 nan 0.000 0.484 45 G N 3.510 112.202 108.800 -0.180 0.000 2.670 45 G HA2 0.204 4.164 3.960 0.001 0.000 0.219 45 G HA3 0.204 4.164 3.960 0.001 0.000 0.219 45 G C -0.268 174.125 174.900 -0.845 0.000 1.342 45 G CA 0.286 45.170 45.100 -0.360 0.000 0.902 45 G HN 0.472 nan 8.290 nan 0.000 0.553 46 F N -0.524 119.503 119.950 0.129 0.000 2.601 46 F HA 0.579 5.107 4.527 0.001 0.000 0.309 46 F C 0.230 176.117 175.800 0.145 0.000 1.089 46 F CA -0.881 57.181 58.000 0.103 0.000 0.940 46 F CB 2.023 41.080 39.000 0.094 0.000 1.273 46 F HN 0.019 nan 8.300 nan 0.000 0.450 47 S N 0.536 116.407 115.700 0.284 0.000 2.600 47 S HA 0.370 4.840 4.470 0.001 0.000 0.265 47 S C 1.201 175.915 174.600 0.190 0.000 1.325 47 S CA 0.063 58.389 58.200 0.210 0.000 1.002 47 S CB 1.220 64.499 63.200 0.133 0.000 0.921 47 S HN 0.815 nan 8.310 nan 0.000 0.554 48 A N 1.575 124.399 122.820 0.007 0.000 2.245 48 A HA -0.034 4.287 4.320 0.001 0.000 0.217 48 A C 1.016 178.617 177.584 0.028 0.000 1.171 48 A CA 1.095 53.140 52.037 0.014 0.000 0.688 48 A CB -0.875 18.135 19.000 0.016 0.000 0.781 48 A HN 0.669 nan 8.150 nan 0.000 0.479 49 T N 1.124 115.704 114.554 0.044 0.000 2.856 49 T HA 0.401 4.752 4.350 0.001 0.000 0.292 49 T C 0.020 174.771 174.700 0.086 0.000 0.980 49 T CA -0.246 61.903 62.100 0.083 0.000 1.091 49 T CB 1.165 70.131 68.868 0.163 0.000 0.936 49 T HN 0.372 nan 8.240 nan 0.000 0.503 50 K N 1.164 121.621 120.400 0.095 0.000 2.087 50 K HA 0.740 5.060 4.320 0.001 0.000 0.255 50 K C 0.429 177.123 176.600 0.158 0.000 0.988 50 K CA -0.723 55.621 56.287 0.095 0.000 0.915 50 K CB 1.515 34.057 32.500 0.069 0.000 1.043 50 K HN 0.804 nan 8.250 nan 0.000 0.457 51 G N 0.767 109.664 108.800 0.162 0.000 2.495 51 G HA2 0.541 4.501 3.960 0.001 0.000 0.294 51 G HA3 0.541 4.501 3.960 0.001 0.000 0.294 51 G C -1.974 173.054 174.900 0.213 0.000 1.397 51 G CA -0.886 44.320 45.100 0.177 0.000 0.790 51 G HN 0.483 nan 8.290 nan 0.000 0.486 52 F N -0.669 119.324 119.950 0.071 0.000 2.613 52 F HA 0.809 5.336 4.527 -0.000 0.000 0.310 52 F C -0.354 175.481 175.800 0.059 0.000 1.085 52 F CA -1.587 56.429 58.000 0.027 0.000 0.945 52 F CB 1.379 40.335 39.000 -0.075 0.000 1.298 52 F HN 0.699 nan 8.300 nan 0.000 0.455 53 V N -0.220 119.934 119.914 0.400 0.000 2.716 53 V HA 0.927 5.048 4.120 0.001 0.000 0.304 53 V C -0.285 176.039 176.094 0.383 0.000 1.053 53 V CA 0.070 62.562 62.300 0.320 0.000 0.984 53 V CB 0.969 33.001 31.823 0.349 0.000 1.021 53 V HN 1.245 nan 8.190 nan 0.000 0.467 54 T N 1.098 115.825 114.554 0.288 0.000 2.637 54 T HA 0.708 5.059 4.350 0.001 0.000 0.303 54 T C -0.731 174.130 174.700 0.267 0.000 1.288 54 T CA 0.040 62.325 62.100 0.309 0.000 1.040 54 T CB 1.392 70.503 68.868 0.404 0.000 1.644 54 T HN 1.547 nan 8.240 nan 0.000 0.480 55 A N 0.230 123.181 122.820 0.218 0.000 2.328 55 A HA 0.601 4.922 4.320 0.001 0.000 0.284 55 A C 1.473 179.099 177.584 0.070 0.000 1.160 55 A CA 0.327 52.421 52.037 0.094 0.000 0.818 55 A CB 0.232 19.162 19.000 -0.116 0.000 1.087 55 A HN 1.027 nan 8.150 nan 0.000 0.504 56 G N 1.011 109.896 108.800 0.143 0.000 2.442 56 G HA2 -0.259 3.702 3.960 0.001 0.000 0.219 56 G HA3 -0.259 3.702 3.960 0.001 0.000 0.219 56 G C 1.234 176.101 174.900 -0.055 0.000 1.141 56 G CA 1.276 46.495 45.100 0.198 0.000 0.763 56 G HN 1.045 nan 8.290 nan 0.000 0.554 57 H N -0.805 118.016 119.070 -0.414 0.000 2.559 57 H HA 0.051 4.608 4.556 0.001 0.000 0.273 57 H C 1.987 177.083 175.328 -0.387 0.000 1.000 57 H CA 0.924 56.442 56.048 -0.884 0.000 1.195 57 H CB -0.773 27.990 29.762 -1.665 0.000 1.368 57 H HN 0.297 nan 8.280 nan 0.000 0.592 58 c N 1.044 119.345 118.600 -0.500 0.000 2.450 58 c HA 0.290 4.861 4.570 0.001 0.000 0.279 58 c C 1.707 175.589 174.090 -0.348 0.000 1.335 58 c CA 0.738 56.907 56.329 -0.268 0.000 1.749 58 c CB -0.653 41.892 42.510 0.060 0.000 1.963 58 c HN 0.838 nan 8.230 nan 0.000 0.501 63 V N 2.200 122.087 119.914 -0.044 0.000 2.843 63 V HA 0.144 4.265 4.120 0.001 0.000 0.305 63 V C 0.545 176.630 176.094 -0.014 0.000 1.120 63 V CA 0.813 63.113 62.300 -0.001 0.000 1.254 63 V CB -0.872 30.948 31.823 -0.006 0.000 0.901 63 V HN 1.157 nan 8.190 nan 0.000 0.503 64 N N 1.784 120.485 118.700 0.002 0.000 2.411 64 N HA -0.130 4.611 4.740 0.001 0.000 0.286 64 N C -0.680 174.840 175.510 0.017 0.000 1.382 64 N CA 0.609 53.656 53.050 -0.006 0.000 0.630 64 N CB -0.613 37.861 38.487 -0.022 0.000 0.904 64 N HN 0.795 nan 8.380 nan 0.000 0.516 65 T N 0.539 115.160 114.554 0.111 0.000 2.879 65 T HA 0.739 5.090 4.350 0.001 0.000 0.290 65 T C -0.193 174.623 174.700 0.193 0.000 0.993 65 T CA -0.374 61.797 62.100 0.118 0.000 0.975 65 T CB 1.700 70.607 68.868 0.064 0.000 0.981 65 T HN 0.588 nan 8.240 nan 0.000 0.439 66 A N 3.871 126.807 122.820 0.194 0.000 2.312 66 A HA 0.886 5.206 4.320 0.001 0.000 0.326 66 A C 0.128 177.837 177.584 0.208 0.000 1.172 66 A CA -0.636 51.574 52.037 0.289 0.000 0.821 66 A CB 0.804 19.907 19.000 0.173 0.000 1.166 66 A HN 0.823 nan 8.150 nan 0.000 0.493 81 G N 4.016 112.842 108.800 0.044 0.000 2.314 81 G HA2 0.063 4.023 3.960 0.001 0.000 0.292 81 G HA3 0.063 4.023 3.960 0.001 0.000 0.292 81 G C 1.079 175.995 174.900 0.028 0.000 1.059 81 G CA 0.789 45.906 45.100 0.028 0.000 0.982 81 G HN 2.002 nan 8.290 nan 0.000 0.505 82 G N -1.901 106.919 108.800 0.033 0.000 2.220 82 G HA2 0.126 4.087 3.960 0.001 0.000 0.269 82 G HA3 0.126 4.087 3.960 0.001 0.000 0.269 82 G C 0.785 175.704 174.900 0.031 0.000 0.977 82 G CA 1.459 46.577 45.100 0.029 0.000 0.634 82 G HN 2.409 nan 8.290 nan 0.000 0.539 83 A N -0.053 122.788 122.820 0.036 0.000 2.305 83 A HA 0.774 5.095 4.320 0.001 0.000 0.322 83 A C 0.389 178.000 177.584 0.044 0.000 1.187 83 A CA -0.067 51.990 52.037 0.034 0.000 0.825 83 A CB 1.644 20.660 19.000 0.027 0.000 1.164 83 A HN 1.113 nan 8.150 nan 0.000 0.498 84 V N 3.175 123.112 119.914 0.038 0.000 2.529 84 V HA 0.148 4.269 4.120 0.001 0.000 0.292 84 V C 1.394 177.509 176.094 0.036 0.000 1.028 84 V CA 0.877 63.202 62.300 0.042 0.000 1.074 84 V CB 0.838 32.678 31.823 0.029 0.000 0.958 84 V HN 1.046 nan 8.190 nan 0.000 0.481 85 V N 1.683 121.623 119.914 0.044 0.000 3.572 85 V HA 0.809 4.930 4.120 0.001 0.000 0.260 85 V C 0.685 176.779 176.094 0.000 0.000 1.324 85 V CA 0.958 63.279 62.300 0.036 0.000 1.068 85 V CB 0.190 32.052 31.823 0.066 0.000 0.837 85 V HN 1.100 nan 8.190 nan 0.000 0.450 86 G N 0.288 109.074 108.800 -0.024 0.000 2.325 86 G HA2 0.529 4.490 3.960 0.001 0.000 0.295 86 G HA3 0.529 4.490 3.960 0.001 0.000 0.295 86 G C -0.755 174.083 174.900 -0.102 0.000 1.274 86 G CA 0.300 45.341 45.100 -0.098 0.000 0.857 86 G HN 0.961 nan 8.290 nan 0.000 0.499 87 T N -2.364 112.076 114.554 -0.190 0.000 2.883 87 T HA 0.661 5.011 4.350 0.001 0.000 0.301 87 T C -0.992 173.529 174.700 -0.299 0.000 1.158 87 T CA -0.700 61.328 62.100 -0.121 0.000 1.007 87 T CB 1.784 70.609 68.868 -0.073 0.000 1.186 87 T HN 0.542 nan 8.240 nan 0.000 0.499 88 F N 1.574 121.352 119.950 -0.286 0.000 2.541 88 F HA 0.464 4.990 4.527 -0.000 0.000 0.378 88 F C 1.545 177.064 175.800 -0.469 0.000 1.068 88 F CA 0.121 57.901 58.000 -0.367 0.000 1.199 88 F CB 0.627 39.498 39.000 -0.214 0.000 1.091 88 F HN 0.923 nan 8.300 nan 0.000 0.555 89 A N 3.439 125.824 122.820 -0.724 0.000 1.997 89 A HA 0.652 4.973 4.320 0.001 0.000 0.212 89 A C 0.759 178.040 177.584 -0.505 0.000 1.178 89 A CA 0.925 52.496 52.037 -0.776 0.000 0.698 89 A CB -0.061 17.974 19.000 -1.609 0.000 0.842 89 A HN 0.795 nan 8.150 nan 0.000 0.458 90 A N -1.055 121.452 122.820 -0.522 0.000 2.608 90 A HA 0.728 5.048 4.320 0.001 0.000 0.292 90 A C -0.776 176.768 177.584 -0.066 0.000 1.066 90 A CA -0.366 51.536 52.037 -0.225 0.000 0.676 90 A CB 1.004 19.834 19.000 -0.283 0.000 1.277 90 A HN 0.922 nan 8.150 nan 0.000 0.413 100 G N 0.259 108.957 108.800 -0.170 0.000 4.365 100 G HA2 -0.188 3.772 3.960 0.001 0.000 0.214 100 G HA3 -0.188 3.772 3.960 0.001 0.000 0.214 100 G C 0.105 175.000 174.900 -0.008 0.000 1.450 100 G CA 0.520 45.579 45.100 -0.068 0.000 0.937 100 G HN 0.886 nan 8.290 nan 0.000 0.625 101 N N 0.922 119.654 118.700 0.055 0.000 2.890 101 N HA 0.593 5.334 4.740 0.001 0.000 0.317 101 N C -1.696 173.987 175.510 0.289 0.000 1.355 101 N CA -0.275 52.856 53.050 0.135 0.000 0.803 101 N CB 1.658 40.225 38.487 0.133 0.000 1.465 101 N HN 0.298 nan 8.380 nan 0.000 0.591 102 D N 0.361 120.965 120.400 0.341 0.000 2.429 102 D HA 0.213 4.853 4.640 0.001 0.000 0.255 102 D C -1.095 175.421 176.300 0.360 0.000 1.257 102 D CA -0.348 53.949 54.000 0.495 0.000 0.890 102 D CB 0.427 41.571 40.800 0.573 0.000 1.267 102 D HN 0.551 nan 8.370 nan 0.000 0.521 103 R N 0.718 121.431 120.500 0.355 0.000 2.707 103 R HA 0.954 5.295 4.340 0.001 0.000 0.272 103 R C -1.605 174.921 176.300 0.376 0.000 1.011 103 R CA -1.137 55.172 56.100 0.348 0.000 0.893 103 R CB 1.604 32.114 30.300 0.350 0.000 1.233 103 R HN 0.099 nan 8.270 nan 0.000 0.464 104 A N 1.596 124.626 122.820 0.350 0.000 2.601 104 A HA 0.687 5.007 4.320 0.001 0.000 0.291 104 A C -2.187 175.488 177.584 0.151 0.000 1.075 104 A CA -0.765 51.417 52.037 0.242 0.000 0.671 104 A CB 1.674 20.867 19.000 0.323 0.000 1.277 104 A HN 0.837 nan 8.150 nan 0.000 0.417 105 W N 0.842 121.946 121.300 -0.327 0.000 3.022 105 W HA 0.679 5.340 4.660 0.002 0.000 0.335 105 W C -2.369 173.730 176.519 -0.699 0.000 1.133 105 W CA -1.009 56.062 57.345 -0.457 0.000 1.219 105 W CB 0.826 30.090 29.460 -0.327 0.000 1.409 105 W HN 0.544 nan 8.180 nan 0.000 0.507 106 V N 3.741 123.044 119.914 -1.018 0.000 2.417 106 V HA 0.311 4.431 4.120 0.001 0.000 0.291 106 V C 0.380 175.932 176.094 -0.904 0.000 1.024 106 V CA -0.548 61.000 62.300 -1.252 0.000 0.861 106 V CB 1.466 32.263 31.823 -1.710 0.000 0.985 106 V HN 0.542 nan 8.190 nan 0.000 0.436 107 S N 6.002 121.191 115.700 -0.852 0.000 2.525 107 S HA 0.785 5.256 4.470 0.001 0.000 0.278 107 S C -0.520 173.921 174.600 -0.265 0.000 1.234 107 S CA -0.704 57.228 58.200 -0.446 0.000 1.058 107 S CB 1.193 64.171 63.200 -0.370 0.000 0.983 107 S HN 0.467 nan 8.310 nan 0.000 0.495 108 L N 2.020 123.181 121.223 -0.104 0.000 2.358 108 L HA 0.547 4.887 4.340 0.001 0.000 0.268 108 L C 1.119 177.975 176.870 -0.023 0.000 1.032 108 L CA -0.958 53.848 54.840 -0.058 0.000 0.805 108 L CB 1.514 43.579 42.059 0.010 0.000 1.253 108 L HN 0.885 nan 8.230 nan 0.000 0.452 109 T N -2.701 111.845 114.554 -0.015 0.000 2.766 109 T HA 0.039 4.390 4.350 0.001 0.000 0.295 109 T C 1.110 175.815 174.700 0.008 0.000 1.024 109 T CA -0.389 61.708 62.100 -0.004 0.000 1.018 109 T CB 1.129 69.995 68.868 -0.004 0.000 1.002 109 T HN 0.513 nan 8.240 nan 0.000 0.532 110 S N 0.541 116.247 115.700 0.009 0.000 2.399 110 S HA -0.031 4.440 4.470 0.001 0.000 0.231 110 S C 2.258 176.865 174.600 0.012 0.000 1.022 110 S CA 0.959 59.166 58.200 0.012 0.000 0.983 110 S CB -0.986 62.219 63.200 0.008 0.000 0.803 110 S HN 0.883 nan 8.310 nan 0.000 0.480 111 A N 0.761 123.587 122.820 0.010 0.000 2.168 111 A HA 0.058 4.378 4.320 0.001 0.000 0.215 111 A C 0.912 178.503 177.584 0.012 0.000 1.152 111 A CA 0.414 52.457 52.037 0.009 0.000 0.716 111 A CB -0.039 18.966 19.000 0.008 0.000 0.794 111 A HN 0.401 nan 8.150 nan 0.000 0.465 112 Q N 0.293 120.104 119.800 0.017 0.000 2.354 112 Q HA 0.322 4.662 4.340 0.001 0.000 0.244 112 Q C -0.780 175.231 176.000 0.019 0.000 0.969 112 Q CA 0.332 56.148 55.803 0.022 0.000 0.885 112 Q CB 0.323 29.084 28.738 0.038 0.000 1.241 112 Q HN 0.178 nan 8.270 nan 0.000 0.461 113 T N 2.367 116.928 114.554 0.012 0.000 2.788 113 T HA 0.452 4.802 4.350 0.001 0.000 0.296 113 T C 0.314 175.017 174.700 0.006 0.000 1.009 113 T CA -0.562 61.540 62.100 0.003 0.000 0.949 113 T CB 0.284 69.145 68.868 -0.012 0.000 0.946 113 T HN 0.256 nan 8.240 nan 0.000 0.453 114 L N 4.419 125.651 121.223 0.015 0.000 2.331 114 L HA 0.510 4.850 4.340 0.001 0.000 0.278 114 L C -0.271 176.601 176.870 0.004 0.000 1.106 114 L CA -0.546 54.309 54.840 0.025 0.000 0.824 114 L CB 0.496 42.580 42.059 0.042 0.000 1.142 114 L HN 0.407 nan 8.230 nan 0.000 0.443 115 L N 5.136 126.359 121.223 -0.000 0.000 2.381 115 L HA 0.442 4.782 4.340 0.001 0.000 0.268 115 L C -2.039 174.837 176.870 0.010 0.000 0.997 115 L CA -1.517 53.307 54.840 -0.026 0.000 0.818 115 L CB 2.476 44.487 42.059 -0.081 0.000 1.310 115 L HN 0.388 nan 8.230 nan 0.000 0.416 116 P HA 0.180 nan 4.420 nan 0.000 0.226 116 P C -0.716 176.618 177.300 0.055 0.000 1.758 116 P CA -0.004 63.123 63.100 0.044 0.000 0.896 116 P CB -0.012 31.700 31.700 0.019 0.000 1.784 117 R N -0.748 119.788 120.500 0.060 0.000 2.808 117 R HA 0.691 5.032 4.340 0.001 0.000 0.272 117 R C -1.081 175.301 176.300 0.136 0.000 0.995 117 R CA -1.145 55.010 56.100 0.091 0.000 0.917 117 R CB 2.397 32.698 30.300 0.001 0.000 1.217 117 R HN -0.138 nan 8.270 nan 0.000 0.471 118 V N 1.271 121.286 119.914 0.169 0.000 2.540 118 V HA 0.478 4.599 4.120 0.001 0.000 0.302 118 V C -0.106 176.053 176.094 0.108 0.000 1.035 118 V CA -0.884 61.485 62.300 0.116 0.000 0.873 118 V CB 1.785 33.691 31.823 0.138 0.000 0.992 118 V HN 0.955 nan 8.190 nan 0.000 0.428 119 A N 3.635 126.487 122.820 0.052 0.000 2.425 119 A HA 0.562 4.882 4.320 0.001 0.000 0.249 119 A C 0.822 178.296 177.584 -0.184 0.000 1.084 119 A CA 0.860 52.855 52.037 -0.071 0.000 0.781 119 A CB 0.297 19.266 19.000 -0.051 0.000 1.019 119 A HN 1.358 nan 8.150 nan 0.000 0.490 120 S N -0.129 115.184 115.700 -0.645 0.000 3.060 120 S HA -0.149 4.322 4.470 0.001 0.000 0.443 120 S C -0.236 173.716 174.600 -1.079 0.000 3.093 120 S CA 1.505 59.291 58.200 -0.689 0.000 3.225 120 S CB -0.590 62.399 63.200 -0.351 0.000 0.362 120 S HN 0.922 nan 8.310 nan 0.000 1.415 121 F N -1.000 118.875 119.950 -0.124 0.000 2.626 121 F HA 0.626 5.153 4.527 0.000 0.000 0.311 121 F C -0.142 175.593 175.800 -0.108 0.000 1.088 121 F CA -0.885 57.047 58.000 -0.112 0.000 0.949 121 F CB 1.884 40.847 39.000 -0.063 0.000 1.322 121 F HN 0.326 nan 8.300 nan 0.000 0.461 122 V N 1.048 121.028 119.914 0.111 0.000 2.384 122 V HA 0.410 4.530 4.120 0.001 0.000 0.287 122 V C -0.312 175.857 176.094 0.126 0.000 1.020 122 V CA -0.806 61.543 62.300 0.081 0.000 0.850 122 V CB 1.532 33.405 31.823 0.083 0.000 0.987 122 V HN 0.804 nan 8.190 nan 0.000 0.436 123 T N 4.412 119.024 114.554 0.096 0.000 2.851 123 T HA 0.324 4.675 4.350 0.001 0.000 0.298 123 T C 0.092 174.842 174.700 0.082 0.000 0.977 123 T CA -0.187 61.958 62.100 0.075 0.000 1.126 123 T CB 1.148 70.042 68.868 0.043 0.000 0.916 123 T HN 0.393 nan 8.240 nan 0.000 0.529 124 V N 5.490 125.455 119.914 0.085 0.000 2.432 124 V HA 0.252 4.372 4.120 0.001 0.000 0.271 124 V C 1.293 177.403 176.094 0.027 0.000 1.046 124 V CA -0.347 61.997 62.300 0.074 0.000 0.945 124 V CB 0.966 32.854 31.823 0.108 0.000 0.992 124 V HN 0.773 nan 8.190 nan 0.000 0.471 125 R N 2.814 123.322 120.500 0.013 0.000 2.307 125 R HA 0.415 4.755 4.340 0.001 0.000 0.200 125 R C 0.711 176.999 176.300 -0.020 0.000 0.893 125 R CA 0.716 56.816 56.100 -0.000 0.000 1.042 125 R CB 1.278 31.582 30.300 0.008 0.000 1.059 125 R HN 0.902 nan 8.270 nan 0.000 0.530 126 G N -0.640 108.134 108.800 -0.044 0.000 2.323 126 G HA2 0.011 3.972 3.960 0.001 0.000 0.291 126 G HA3 0.011 3.972 3.960 0.001 0.000 0.291 126 G C -1.098 173.741 174.900 -0.103 0.000 1.278 126 G CA -0.017 45.045 45.100 -0.063 0.000 0.860 126 G HN -0.014 nan 8.290 nan 0.000 0.504 127 S N -0.766 114.879 115.700 -0.091 0.000 2.835 127 S HA 0.425 4.896 4.470 0.001 0.000 0.248 127 S C 0.069 174.642 174.600 -0.044 0.000 1.070 127 S CA 0.158 58.300 58.200 -0.097 0.000 1.090 127 S CB 0.456 63.582 63.200 -0.123 0.000 0.978 127 S HN 0.745 nan 8.310 nan 0.000 0.510 128 T N 2.922 117.461 114.554 -0.025 0.000 2.853 128 T HA 0.152 4.502 4.350 0.001 0.000 0.298 128 T C 0.043 174.752 174.700 0.015 0.000 0.978 128 T CA 0.120 62.218 62.100 -0.003 0.000 1.152 128 T CB 0.621 69.491 68.868 0.005 0.000 0.914 128 T HN 0.598 nan 8.240 nan 0.000 0.539 129 E N 2.110 122.325 120.200 0.025 0.000 2.324 129 E HA 0.411 4.761 4.350 0.001 0.000 0.271 129 E C 0.109 176.745 176.600 0.060 0.000 1.028 129 E CA -0.687 55.745 56.400 0.053 0.000 0.890 129 E CB 0.455 30.186 29.700 0.051 0.000 1.004 129 E HN 0.733 nan 8.360 nan 0.000 0.431 130 A N 3.463 126.335 122.820 0.086 0.000 2.287 130 A HA 0.620 4.941 4.320 0.001 0.000 0.273 130 A C -0.117 177.516 177.584 0.082 0.000 1.091 130 A CA 0.060 52.146 52.037 0.082 0.000 0.817 130 A CB 0.899 19.961 19.000 0.103 0.000 1.069 130 A HN 0.764 nan 8.150 nan 0.000 0.492 131 A N 0.071 122.929 122.820 0.064 0.000 2.256 131 A HA 0.593 4.913 4.320 0.001 0.000 0.318 131 A C 0.118 177.735 177.584 0.054 0.000 1.103 131 A CA -0.500 51.566 52.037 0.049 0.000 0.860 131 A CB 0.146 19.167 19.000 0.036 0.000 1.182 131 A HN 1.120 nan 8.150 nan 0.000 0.501 132 V N 0.776 120.712 119.914 0.037 0.000 2.694 132 V HA 0.372 4.493 4.120 0.001 0.000 0.306 132 V C 1.624 177.744 176.094 0.042 0.000 1.054 132 V CA 1.996 64.317 62.300 0.036 0.000 1.161 132 V CB 0.080 31.913 31.823 0.016 0.000 0.916 132 V HN 1.959 nan 8.190 nan 0.000 0.490 133 G N 3.240 112.072 108.800 0.053 0.000 2.254 133 G HA2 -0.112 3.849 3.960 0.001 0.000 0.225 133 G HA3 -0.112 3.849 3.960 0.001 0.000 0.225 133 G C 0.486 175.423 174.900 0.062 0.000 1.003 133 G CA 0.160 45.291 45.100 0.051 0.000 0.622 133 G HN 1.544 nan 8.290 nan 0.000 0.507 134 A N 0.638 123.502 122.820 0.073 0.000 2.425 134 A HA 0.799 5.120 4.320 0.001 0.000 0.242 134 A C 0.938 178.579 177.584 0.095 0.000 1.077 134 A CA 1.171 53.255 52.037 0.078 0.000 0.781 134 A CB 0.411 19.462 19.000 0.086 0.000 1.020 134 A HN 2.115 nan 8.150 nan 0.000 0.494 135 A N 0.637 123.506 122.820 0.081 0.000 2.322 135 A HA 0.612 4.933 4.320 0.001 0.000 0.269 135 A C -0.025 177.615 177.584 0.094 0.000 1.094 135 A CA -0.099 51.986 52.037 0.079 0.000 0.807 135 A CB 0.617 19.651 19.000 0.056 0.000 1.047 135 A HN 2.059 nan 8.150 nan 0.000 0.487 136 V N 0.902 120.872 119.914 0.093 0.000 3.216 136 V HA 0.597 4.717 4.120 0.001 0.000 0.302 136 V C -0.951 175.113 176.094 -0.050 0.000 1.286 136 V CA -0.468 61.884 62.300 0.087 0.000 1.048 136 V CB 1.916 33.879 31.823 0.234 0.000 1.081 136 V HN 1.239 nan 8.190 nan 0.000 0.442 137 c N 2.700 121.195 118.600 -0.175 0.000 3.044 137 c HA 0.994 5.565 4.570 0.001 0.000 0.315 137 c C -0.481 173.200 174.090 -0.682 0.000 1.320 137 c CA -0.826 55.197 56.329 -0.510 0.000 1.582 137 c CB 2.045 44.168 42.510 -0.644 0.000 2.039 137 c HN 1.120 nan 8.230 nan 0.000 0.466 138 R N 0.205 120.131 120.500 -0.958 0.000 2.739 138 R HA 0.825 5.166 4.340 0.001 0.000 0.271 138 R C -1.280 174.641 176.300 -0.632 0.000 1.010 138 R CA -0.267 55.251 56.100 -0.970 0.000 0.897 138 R CB 1.553 30.759 30.300 -1.823 0.000 1.236 138 R HN 0.635 nan 8.270 nan 0.000 0.466 139 S N 0.076 115.564 115.700 -0.353 0.000 2.547 139 S HA 0.882 5.352 4.470 0.001 0.000 0.281 139 S C -0.970 173.560 174.600 -0.118 0.000 1.118 139 S CA -0.081 58.046 58.200 -0.122 0.000 0.947 139 S CB 1.741 64.964 63.200 0.038 0.000 1.053 139 S HN 1.050 nan 8.310 nan 0.000 0.482 140 G N 2.456 111.209 108.800 -0.078 0.000 2.646 140 G HA2 0.442 4.403 3.960 0.001 0.000 0.291 140 G HA3 0.442 4.403 3.960 0.001 0.000 0.291 140 G C -0.087 174.789 174.900 -0.040 0.000 1.445 140 G CA -0.767 44.300 45.100 -0.055 0.000 0.814 140 G HN 0.736 nan 8.290 nan 0.000 0.495 141 R N -0.811 119.669 120.500 -0.034 0.000 2.237 141 R HA 0.099 4.439 4.340 0.001 0.000 0.219 141 R C 1.535 177.817 176.300 -0.030 0.000 1.080 141 R CA 2.203 58.283 56.100 -0.033 0.000 0.995 141 R CB -0.872 29.406 30.300 -0.037 0.000 0.875 141 R HN 0.364 nan 8.270 nan 0.000 0.462 142 T N -0.155 114.382 114.554 -0.028 0.000 2.818 142 T HA 0.026 4.377 4.350 0.001 0.000 0.246 142 T C 0.874 175.560 174.700 -0.023 0.000 1.036 142 T CA 1.272 63.359 62.100 -0.023 0.000 1.160 142 T CB -0.187 68.672 68.868 -0.015 0.000 0.869 142 T HN 0.588 nan 8.240 nan 0.000 0.419 157 Y N 2.442 122.669 120.300 -0.122 0.000 2.367 157 Y HA 0.676 5.227 4.550 0.001 0.000 0.342 157 Y C -0.265 175.551 175.900 -0.139 0.000 0.979 157 Y CA -0.351 57.662 58.100 -0.145 0.000 1.161 157 Y CB 1.018 39.403 38.460 -0.125 0.000 1.155 157 Y HN 0.287 nan 8.280 nan 0.000 0.503 158 Q N 5.223 124.706 119.800 -0.529 0.000 2.397 158 Q HA 0.522 4.863 4.340 0.001 0.000 0.275 158 Q C -1.199 174.488 176.000 -0.523 0.000 1.090 158 Q CA -0.581 54.992 55.803 -0.385 0.000 0.809 158 Q CB 2.331 30.909 28.738 -0.266 0.000 1.362 158 Q HN 0.729 nan 8.270 nan 0.000 0.431 159 c N -0.012 118.398 118.600 -0.316 0.000 2.848 159 c HA 1.032 5.602 4.570 0.001 0.000 0.317 159 c C 0.755 174.781 174.090 -0.107 0.000 1.260 159 c CA -0.135 56.048 56.329 -0.244 0.000 1.656 159 c CB 1.841 44.265 42.510 -0.143 0.000 2.174 159 c HN 1.050 nan 8.230 nan 0.000 0.479 160 G N 0.454 109.235 108.800 -0.033 0.000 2.474 160 G HA2 0.706 4.666 3.960 0.001 0.000 0.234 160 G HA3 0.706 4.666 3.960 0.001 0.000 0.234 160 G C -0.924 174.030 174.900 0.091 0.000 1.204 160 G CA 0.489 45.615 45.100 0.043 0.000 0.939 160 G HN 1.064 nan 8.290 nan 0.000 0.491 161 T N -1.932 112.702 114.554 0.134 0.000 2.864 161 T HA 0.702 5.053 4.350 0.001 0.000 0.299 161 T C -0.657 174.154 174.700 0.186 0.000 1.166 161 T CA -0.637 61.548 62.100 0.141 0.000 1.007 161 T CB 1.650 70.573 68.868 0.092 0.000 1.219 161 T HN 0.602 nan 8.240 nan 0.000 0.506 162 I N 2.649 123.325 120.570 0.177 0.000 2.416 162 I HA 0.251 4.421 4.170 0.001 0.000 0.288 162 I C 1.619 177.789 176.117 0.088 0.000 1.051 162 I CA -0.320 61.078 61.300 0.164 0.000 1.375 162 I CB 1.588 39.688 38.000 0.166 0.000 1.407 162 I HN 1.042 nan 8.210 nan 0.000 0.516 163 T N 1.760 116.348 114.554 0.057 0.000 2.971 163 T HA 0.597 4.948 4.350 0.001 0.000 0.252 163 T C 0.299 174.997 174.700 -0.004 0.000 1.022 163 T CA 0.001 62.118 62.100 0.029 0.000 0.980 163 T CB 0.552 69.441 68.868 0.035 0.000 1.044 163 T HN 0.679 nan 8.240 nan 0.000 0.501 164 A N 0.415 123.214 122.820 -0.035 0.000 2.590 164 A HA 0.663 4.983 4.320 0.001 0.000 0.294 164 A C -1.607 175.909 177.584 -0.113 0.000 1.046 164 A CA -1.104 50.896 52.037 -0.060 0.000 0.684 164 A CB 1.242 20.208 19.000 -0.057 0.000 1.279 164 A HN 0.175 nan 8.150 nan 0.000 0.415 165 K N 0.511 120.850 120.400 -0.102 0.000 2.350 165 K HA 0.562 4.882 4.320 0.001 0.000 0.241 165 K C 0.063 176.591 176.600 -0.120 0.000 0.994 165 K CA -0.873 55.332 56.287 -0.137 0.000 0.839 165 K CB 1.597 34.038 32.500 -0.098 0.000 1.244 165 K HN 0.889 nan 8.250 nan 0.000 0.443 166 N N 0.499 119.119 118.700 -0.133 0.000 2.740 166 N HA -0.167 4.573 4.740 0.001 0.000 0.248 166 N C -1.129 174.318 175.510 -0.104 0.000 1.062 166 N CA -0.195 52.792 53.050 -0.105 0.000 0.704 166 N CB -0.436 38.006 38.487 -0.075 0.000 0.968 166 N HN 0.158 nan 8.380 nan 0.000 0.547 167 V N 0.965 120.801 119.914 -0.129 0.000 2.644 167 V HA 0.299 4.420 4.120 0.001 0.000 0.295 167 V C 0.873 176.891 176.094 -0.127 0.000 1.053 167 V CA -0.002 62.226 62.300 -0.121 0.000 0.987 167 V CB 1.795 33.536 31.823 -0.137 0.000 1.006 167 V HN 0.132 nan 8.190 nan 0.000 0.472 168 T N 3.832 118.315 114.554 -0.119 0.000 2.795 168 T HA 0.640 4.991 4.350 0.001 0.000 0.282 168 T C -0.027 174.560 174.700 -0.188 0.000 0.980 168 T CA -0.209 61.806 62.100 -0.141 0.000 1.012 168 T CB 1.355 70.155 68.868 -0.114 0.000 0.936 168 T HN 0.919 nan 8.240 nan 0.000 0.457 169 A N 3.649 126.289 122.820 -0.300 0.000 2.288 169 A HA 0.570 4.891 4.320 0.001 0.000 0.320 169 A C 0.145 177.455 177.584 -0.458 0.000 1.217 169 A CA -0.865 50.894 52.037 -0.464 0.000 0.840 169 A CB 0.386 18.802 19.000 -0.972 0.000 1.179 169 A HN 0.729 nan 8.150 nan 0.000 0.504 170 N N 2.511 121.050 118.700 -0.270 0.000 2.868 170 N HA 0.212 4.952 4.740 0.001 0.000 0.252 170 N C -1.156 174.345 175.510 -0.014 0.000 1.130 170 N CA 0.237 53.206 53.050 -0.135 0.000 1.026 170 N CB 0.120 38.570 38.487 -0.062 0.000 1.335 170 N HN 0.550 nan 8.380 nan 0.000 0.516 171 Y N 0.739 121.043 120.300 0.007 0.000 2.298 171 Y HA 0.338 4.889 4.550 0.002 0.000 0.329 171 Y C 1.310 177.219 175.900 0.016 0.000 1.293 171 Y CA -1.471 56.647 58.100 0.030 0.000 1.388 171 Y CB 0.207 38.721 38.460 0.091 0.000 1.309 171 Y HN 0.334 nan 8.280 nan 0.000 0.544 175 G N 0.518 109.304 108.800 -0.023 0.000 2.347 175 G HA2 0.455 4.415 3.960 0.001 0.000 0.321 175 G HA3 0.455 4.415 3.960 0.001 0.000 0.321 175 G C -1.061 173.786 174.900 -0.089 0.000 1.412 175 G CA -0.465 44.591 45.100 -0.073 0.000 0.990 175 G HN 0.457 nan 8.290 nan 0.000 0.637 176 A N -0.922 121.835 122.820 -0.106 0.000 2.386 176 A HA 0.674 4.994 4.320 0.001 0.000 0.248 176 A C 0.256 177.747 177.584 -0.156 0.000 1.082 176 A CA 0.065 52.019 52.037 -0.139 0.000 0.789 176 A CB 0.836 19.771 19.000 -0.109 0.000 1.025 176 A HN 1.776 nan 8.150 nan 0.000 0.490 177 V N 3.869 123.671 119.914 -0.185 0.000 2.380 177 V HA 0.348 4.469 4.120 0.001 0.000 0.286 177 V C 0.277 176.294 176.094 -0.128 0.000 1.015 177 V CA -0.505 61.721 62.300 -0.124 0.000 0.834 177 V CB 0.855 32.662 31.823 -0.026 0.000 1.009 177 V HN 0.989 nan 8.190 nan 0.000 0.428 178 R N 2.321 122.772 120.500 -0.081 0.000 2.608 178 R HA 0.642 4.983 4.340 0.001 0.000 0.255 178 R C 1.195 177.454 176.300 -0.068 0.000 1.086 178 R CA -0.123 55.928 56.100 -0.081 0.000 1.125 178 R CB 1.043 31.305 30.300 -0.063 0.000 1.193 178 R HN 0.987 nan 8.270 nan 0.000 0.553 179 G N 0.790 109.543 108.800 -0.078 0.000 2.203 179 G HA2 -0.269 3.691 3.960 0.001 0.000 0.263 179 G HA3 -0.269 3.691 3.960 0.001 0.000 0.263 179 G C 0.023 174.852 174.900 -0.118 0.000 1.012 179 G CA 0.199 45.249 45.100 -0.083 0.000 0.749 179 G HN 0.292 nan 8.290 nan 0.000 0.512 180 L N 0.154 121.289 121.223 -0.147 0.000 2.418 180 L HA 0.507 4.848 4.340 0.001 0.000 0.265 180 L C 0.914 177.574 176.870 -0.350 0.000 1.143 180 L CA -0.398 54.305 54.840 -0.229 0.000 0.809 180 L CB 1.060 43.007 42.059 -0.187 0.000 1.124 180 L HN 0.109 nan 8.230 nan 0.000 0.456 181 T N 1.424 115.591 114.554 -0.646 0.000 2.867 181 T HA 0.260 4.611 4.350 0.001 0.000 0.282 181 T C -0.435 173.792 174.700 -0.788 0.000 1.000 181 T CA -0.456 61.185 62.100 -0.766 0.000 1.042 181 T CB 1.522 69.672 68.868 -1.197 0.000 0.973 181 T HN 0.501 nan 8.240 nan 0.000 0.465 182 Q N 1.455 121.001 119.800 -0.423 0.000 2.293 182 Q HA 0.638 4.979 4.340 0.001 0.000 0.261 182 Q C -0.519 175.431 176.000 -0.083 0.000 0.960 182 Q CA -0.761 54.900 55.803 -0.237 0.000 0.882 182 Q CB 1.224 29.891 28.738 -0.120 0.000 1.275 182 Q HN 0.858 nan 8.270 nan 0.000 0.445 183 G N 2.391 111.213 108.800 0.037 0.000 2.630 183 G HA2 0.511 4.471 3.960 0.001 0.000 0.296 183 G HA3 0.511 4.471 3.960 0.001 0.000 0.296 183 G C -1.184 173.889 174.900 0.287 0.000 1.285 183 G CA -0.799 44.465 45.100 0.273 0.000 0.958 183 G HN 0.808 nan 8.290 nan 0.000 0.479 191 c N 0.449 119.045 118.600 -0.005 0.000 2.470 191 c HA 0.827 5.398 4.570 0.001 0.000 0.350 191 c C 0.618 174.709 174.090 0.001 0.000 1.341 191 c CA -0.881 55.465 56.329 0.027 0.000 2.440 191 c CB 0.039 42.558 42.510 0.015 0.000 2.295 191 c HN 0.893 nan 8.230 nan 0.000 0.645 192 R N 0.742 121.253 120.500 0.018 0.000 2.347 192 R HA 0.457 4.797 4.340 0.001 0.000 0.304 192 R C 1.241 177.541 176.300 0.000 0.000 1.072 192 R CA 1.103 57.208 56.100 0.008 0.000 0.980 192 R CB 0.563 30.859 30.300 -0.007 0.000 0.986 192 R HN 1.346 nan 8.270 nan 0.000 0.448 193 G N 2.609 111.411 108.800 0.003 0.000 2.253 193 G HA2 -0.217 3.743 3.960 0.001 0.000 0.209 193 G HA3 -0.217 3.743 3.960 0.001 0.000 0.209 193 G C 0.525 175.419 174.900 -0.010 0.000 0.997 193 G CA -0.046 45.041 45.100 -0.021 0.000 0.640 193 G HN 0.589 nan 8.290 nan 0.000 0.496 194 D N 1.270 121.683 120.400 0.023 0.000 2.317 194 D HA 0.177 4.817 4.640 0.001 0.000 0.211 194 D C 1.509 177.863 176.300 0.091 0.000 0.966 194 D CA 0.872 54.895 54.000 0.040 0.000 0.876 194 D CB -0.025 40.802 40.800 0.046 0.000 0.927 194 D HN 0.387 nan 8.370 nan 0.000 0.519 195 S N -0.644 115.124 115.700 0.113 0.000 2.558 195 S HA 0.277 4.747 4.470 0.001 0.000 0.291 195 S C 1.596 176.268 174.600 0.119 0.000 1.306 195 S CA 0.754 59.051 58.200 0.161 0.000 1.056 195 S CB 0.878 64.178 63.200 0.167 0.000 0.836 195 S HN 0.462 nan 8.310 nan 0.000 0.504 196 G N 2.086 110.987 108.800 0.168 0.000 2.267 196 G HA2 -0.215 3.746 3.960 0.001 0.000 0.257 196 G HA3 -0.215 3.746 3.960 0.001 0.000 0.257 196 G C 0.467 175.464 174.900 0.162 0.000 0.998 196 G CA 0.042 45.256 45.100 0.190 0.000 0.620 196 G HN 1.157 nan 8.290 nan 0.000 0.529 197 G N 0.250 109.123 108.800 0.122 0.000 2.636 197 G HA2 0.503 4.464 3.960 0.001 0.000 0.246 197 G HA3 0.503 4.464 3.960 0.001 0.000 0.246 197 G C 0.505 175.406 174.900 0.001 0.000 1.216 197 G CA 0.757 45.861 45.100 0.008 0.000 0.854 197 G HN 1.027 nan 8.290 nan 0.000 0.572 198 S N -0.496 115.078 115.700 -0.211 0.000 2.549 198 S HA 0.176 4.646 4.470 0.001 0.000 0.283 198 S C -1.069 173.503 174.600 -0.046 0.000 1.320 198 S CA 0.175 58.195 58.200 -0.300 0.000 1.058 198 S CB 0.595 63.490 63.200 -0.509 0.000 0.882 198 S HN 0.459 nan 8.310 nan 0.000 0.498 199 W N 2.443 123.735 121.300 -0.013 0.000 2.538 199 W HA 0.733 5.393 4.660 0.001 0.000 0.322 199 W C -0.225 176.284 176.519 -0.016 0.000 1.028 199 W CA -0.456 56.772 57.345 -0.196 0.000 1.228 199 W CB 0.900 29.936 29.460 -0.707 0.000 1.356 199 W HN 0.524 nan 8.180 nan 0.000 0.452 200 I N 2.475 123.126 120.570 0.134 0.000 3.006 200 I HA 0.510 4.680 4.170 0.001 0.000 0.306 200 I C 0.118 176.294 176.117 0.098 0.000 1.250 200 I CA -0.719 60.678 61.300 0.162 0.000 0.996 200 I CB 2.065 40.224 38.000 0.266 0.000 1.261 200 I HN 0.341 nan 8.210 nan 0.000 0.442 201 T N 0.818 115.428 114.554 0.094 0.000 2.874 201 T HA 0.218 4.568 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 0.050 62.200 62.100 0.083 0.000 1.015 201 T CB 1.396 70.307 68.868 0.071 0.000 1.028 201 T HN 0.718 nan 8.240 nan 0.000 0.523 202 S N 0.824 116.580 115.700 0.094 0.000 2.419 202 S HA 0.057 4.528 4.470 0.001 0.000 0.235 202 S C 1.287 175.934 174.600 0.078 0.000 1.019 202 S CA 0.224 58.486 58.200 0.104 0.000 0.982 202 S CB -0.939 62.313 63.200 0.087 0.000 0.789 202 S HN 1.156 nan 8.310 nan 0.000 0.490 208 Q N 1.312 121.131 119.800 0.032 0.000 2.322 208 Q HA 0.619 4.959 4.340 0.001 0.000 0.256 208 Q C 0.261 176.252 176.000 -0.014 0.000 0.960 208 Q CA -0.243 55.558 55.803 -0.004 0.000 0.934 208 Q CB 1.734 30.477 28.738 0.008 0.000 1.200 208 Q HN 0.391 nan 8.270 nan 0.000 0.435 209 A N 3.370 126.114 122.820 -0.126 0.000 2.492 209 A HA 0.097 4.418 4.320 0.001 0.000 0.254 209 A C 0.811 178.308 177.584 -0.145 0.000 1.091 209 A CA -0.022 51.844 52.037 -0.285 0.000 0.768 209 A CB 0.337 18.821 19.000 -0.861 0.000 1.028 209 A HN 0.606 nan 8.150 nan 0.000 0.498 210 Q N 1.671 121.467 119.800 -0.006 0.000 2.390 210 Q HA 0.305 4.646 4.340 0.001 0.000 0.216 210 Q C 0.937 177.005 176.000 0.114 0.000 0.916 210 Q CA 1.207 57.029 55.803 0.032 0.000 0.911 210 Q CB 0.606 29.281 28.738 -0.105 0.000 1.035 210 Q HN 1.110 nan 8.270 nan 0.000 0.541 211 G N -0.006 108.890 108.800 0.160 0.000 2.323 211 G HA2 0.382 4.343 3.960 0.001 0.000 0.291 211 G HA3 0.382 4.343 3.960 0.001 0.000 0.291 211 G C -1.651 173.518 174.900 0.448 0.000 1.278 211 G CA -0.188 45.116 45.100 0.340 0.000 0.860 211 G HN 0.146 nan 8.290 nan 0.000 0.504 212 V N -2.319 117.844 119.914 0.416 0.000 2.680 212 V HA 0.917 5.037 4.120 0.001 0.000 0.309 212 V C 0.610 176.945 176.094 0.401 0.000 1.052 212 V CA -0.384 62.152 62.300 0.393 0.000 0.908 212 V CB 1.098 33.120 31.823 0.331 0.000 1.001 212 V HN 2.328 nan 8.190 nan 0.000 0.431 213 A N 2.516 125.621 122.820 0.475 0.000 2.511 213 A HA 0.551 4.871 4.320 0.001 0.000 0.242 213 A C 1.111 178.918 177.584 0.372 0.000 1.069 213 A CA 0.686 53.026 52.037 0.505 0.000 0.763 213 A CB 0.744 20.073 19.000 0.548 0.000 1.001 213 A HN 1.411 nan 8.150 nan 0.000 0.498 214 S N 1.444 117.361 115.700 0.362 0.000 2.811 214 S HA 0.576 5.047 4.470 0.001 0.000 0.237 214 S C 0.816 175.625 174.600 0.348 0.000 1.038 214 S CA 1.115 59.555 58.200 0.400 0.000 0.881 214 S CB 0.039 63.478 63.200 0.398 0.000 0.815 214 S HN 1.914 nan 8.310 nan 0.000 0.582 215 G N -1.513 107.480 108.800 0.322 0.000 2.427 215 G HA2 0.505 4.465 3.960 0.001 0.000 0.306 215 G HA3 0.505 4.465 3.960 0.001 0.000 0.306 215 G C 0.088 175.135 174.900 0.246 0.000 1.280 215 G CA 0.123 45.364 45.100 0.236 0.000 0.837 215 G HN 1.097 nan 8.290 nan 0.000 0.482 216 G N -1.553 107.374 108.800 0.210 0.000 4.329 216 G HA2 0.421 4.381 3.960 0.001 0.000 0.132 216 G HA3 0.421 4.381 3.960 0.001 0.000 0.132 216 G C 1.458 176.434 174.900 0.128 0.000 1.654 216 G CA 1.182 46.381 45.100 0.166 0.000 0.966 216 G HN 1.936 nan 8.290 nan 0.000 0.310 217 G N 1.267 110.070 108.800 0.006 0.000 2.657 217 G HA2 0.267 4.227 3.960 0.001 0.000 0.210 217 G HA3 0.267 4.227 3.960 0.001 0.000 0.210 217 G C 0.496 175.403 174.900 0.011 0.000 1.145 217 G CA 1.607 46.710 45.100 0.005 0.000 0.776 217 G HN 1.103 nan 8.290 nan 0.000 0.540 218 N N -2.052 116.658 118.700 0.016 0.000 3.243 218 N HA 0.334 5.075 4.740 0.001 0.000 0.280 218 N C -0.331 175.197 175.510 0.030 0.000 1.545 218 N CA -0.686 52.379 53.050 0.024 0.000 0.854 218 N CB 0.402 38.898 38.487 0.016 0.000 1.612 218 N HN -0.074 nan 8.380 nan 0.000 0.577 219 N N -1.678 117.045 118.700 0.038 0.000 2.282 219 N HA 0.178 4.918 4.740 0.001 0.000 0.240 219 N C -1.104 174.426 175.510 0.033 0.000 1.182 219 N CA -0.466 52.609 53.050 0.041 0.000 0.874 219 N CB -0.391 38.132 38.487 0.059 0.000 1.126 219 N HN 0.502 nan 8.380 nan 0.000 0.516 220 c N 0.954 119.567 118.600 0.022 0.000 2.492 220 c HA 0.669 5.239 4.570 0.001 0.000 0.362 220 c C 1.473 175.570 174.090 0.012 0.000 1.207 220 c CA -0.145 56.192 56.329 0.013 0.000 1.626 220 c CB -1.324 41.187 42.510 0.003 0.000 2.239 220 c HN 0.669 nan 8.230 nan 0.000 0.547 221 A N 2.442 125.280 122.820 0.029 0.000 1.977 221 A HA 0.095 4.416 4.320 0.001 0.000 0.197 221 A C 2.044 179.653 177.584 0.041 0.000 1.554 221 A CA 0.650 52.710 52.037 0.039 0.000 1.037 221 A CB -0.697 18.325 19.000 0.036 0.000 1.083 221 A HN 0.743 nan 8.150 nan 0.000 0.471 222 S N 0.173 115.893 115.700 0.033 0.000 2.419 222 S HA -0.201 4.269 4.470 0.001 0.000 0.235 222 S C 1.430 176.048 174.600 0.030 0.000 1.019 222 S CA 1.650 59.868 58.200 0.029 0.000 0.982 222 S CB -0.313 62.901 63.200 0.023 0.000 0.789 222 S HN 0.606 nan 8.310 nan 0.000 0.490 223 Q N -0.017 119.802 119.800 0.031 0.000 2.194 223 Q HA 0.306 4.646 4.340 0.001 0.000 0.214 223 Q C -0.118 175.906 176.000 0.039 0.000 0.838 223 Q CA -0.269 55.552 55.803 0.030 0.000 0.972 223 Q CB 0.597 29.351 28.738 0.026 0.000 1.131 223 Q HN 0.451 nan 8.270 nan 0.000 0.498 224 R N 0.351 120.880 120.500 0.049 0.000 2.410 224 R HA 0.370 4.710 4.340 0.001 0.000 0.288 224 R C -0.396 175.948 176.300 0.074 0.000 1.051 224 R CA -0.056 56.083 56.100 0.065 0.000 1.021 224 R CB 1.414 31.763 30.300 0.082 0.000 1.032 224 R HN -0.136 nan 8.270 nan 0.000 0.481 225 S N 1.173 116.921 115.700 0.080 0.000 2.774 225 S HA 0.301 4.772 4.470 0.001 0.000 0.297 225 S C -1.166 173.502 174.600 0.113 0.000 1.143 225 S CA -0.574 57.671 58.200 0.075 0.000 1.090 225 S CB 0.874 64.103 63.200 0.048 0.000 1.019 225 S HN 0.507 nan 8.310 nan 0.000 0.482 226 S N 5.340 121.133 115.700 0.155 0.000 2.474 226 S HA 0.578 5.048 4.470 0.001 0.000 0.321 226 S C -0.576 174.098 174.600 0.123 0.000 1.080 226 S CA -0.632 57.717 58.200 0.248 0.000 1.106 226 S CB 0.704 64.181 63.200 0.462 0.000 0.984 226 S HN 0.711 nan 8.310 nan 0.000 0.464 227 L N 4.157 125.431 121.223 0.085 0.000 2.331 227 L HA 0.753 5.094 4.340 0.001 0.000 0.275 227 L C -0.636 176.187 176.870 -0.079 0.000 1.022 227 L CA -0.970 53.814 54.840 -0.093 0.000 0.812 227 L CB 0.978 43.026 42.059 -0.018 0.000 1.257 227 L HN 0.673 nan 8.230 nan 0.000 0.435 228 F N -0.743 118.981 119.950 -0.378 0.000 2.588 228 F HA 0.681 5.209 4.527 0.001 0.000 0.314 228 F C -0.471 175.241 175.800 -0.147 0.000 1.069 228 F CA -1.308 56.469 58.000 -0.372 0.000 0.931 228 F CB 1.359 39.751 39.000 -1.013 0.000 1.260 228 F HN 0.347 nan 8.300 nan 0.000 0.465 229 E N 2.315 122.629 120.200 0.189 0.000 2.229 229 E HA 0.323 4.673 4.350 0.001 0.000 0.283 229 E C -0.566 176.189 176.600 0.258 0.000 1.030 229 E CA -0.321 56.178 56.400 0.164 0.000 0.836 229 E CB 0.696 30.529 29.700 0.222 0.000 1.068 229 E HN 0.654 nan 8.360 nan 0.000 0.401 230 R N 3.427 124.023 120.500 0.160 0.000 2.640 230 R HA 0.002 4.343 4.340 0.001 0.000 0.270 230 R C 0.960 177.372 176.300 0.187 0.000 1.024 230 R CA -0.208 56.015 56.100 0.206 0.000 1.085 230 R CB 0.347 30.700 30.300 0.089 0.000 0.963 230 R HN 0.622 nan 8.270 nan 0.000 0.426 231 L N 3.147 124.475 121.223 0.175 0.000 2.095 231 L HA -0.132 4.208 4.340 0.001 0.000 0.204 231 L C 1.890 178.794 176.870 0.058 0.000 1.080 231 L CA 1.692 56.604 54.840 0.120 0.000 0.759 231 L CB -0.369 41.713 42.059 0.039 0.000 0.914 231 L HN 0.632 nan 8.230 nan 0.000 0.439 232 Q N 0.248 120.066 119.800 0.031 0.000 2.047 232 Q HA -0.229 4.111 4.340 0.001 0.000 0.211 232 Q C -0.515 175.479 176.000 -0.010 0.000 1.005 232 Q CA 3.091 58.895 55.803 0.001 0.000 0.866 232 Q CB -1.450 27.287 28.738 -0.001 0.000 0.938 232 Q HN 0.469 nan 8.270 nan 0.000 0.414 233 P HA -0.149 nan 4.420 nan 0.000 0.218 233 P C 0.485 177.749 177.300 -0.060 0.000 1.149 233 P CA 1.224 64.305 63.100 -0.032 0.000 0.817 233 P CB -0.187 31.505 31.700 -0.015 0.000 0.785 234 I N 1.409 121.978 120.570 -0.002 0.000 3.518 234 I HA -0.112 4.059 4.170 0.001 0.000 0.305 234 I C 1.858 177.955 176.117 -0.034 0.000 1.204 234 I CA 0.463 61.766 61.300 0.005 0.000 1.211 234 I CB -1.335 36.772 38.000 0.178 0.000 1.018 234 I HN 0.006 nan 8.210 nan 0.000 0.500 235 S N 0.611 116.256 115.700 -0.091 0.000 2.861 235 S HA -0.513 3.957 4.470 0.001 0.000 0.369 235 S C 1.820 176.333 174.600 -0.145 0.000 1.502 235 S CA 2.417 60.559 58.200 -0.097 0.000 1.048 235 S CB -0.900 62.256 63.200 -0.073 0.000 1.124 235 S HN 0.740 nan 8.310 nan 0.000 0.453 236 Q N 0.290 119.949 119.800 -0.234 0.000 2.077 236 Q HA -0.179 4.162 4.340 0.001 0.000 0.206 236 Q C 1.532 177.278 176.000 -0.424 0.000 0.989 236 Q CA 2.185 57.755 55.803 -0.388 0.000 0.853 236 Q CB -0.221 28.140 28.738 -0.628 0.000 0.907 236 Q HN 0.895 nan 8.270 nan 0.000 0.418 237 Y N -1.039 119.224 120.300 -0.062 0.000 2.457 237 Y HA 0.334 4.885 4.550 0.002 0.000 0.263 237 Y C 1.179 176.947 175.900 -0.221 0.000 1.164 237 Y CA 0.173 58.184 58.100 -0.148 0.000 1.274 237 Y CB 0.453 38.709 38.460 -0.340 0.000 1.097 237 Y HN 0.273 nan 8.280 nan 0.000 0.523 238 G N 1.118 109.873 108.800 -0.076 0.000 2.246 238 G HA2 -0.276 3.684 3.960 0.001 0.000 0.273 238 G HA3 -0.276 3.684 3.960 0.001 0.000 0.273 238 G C -0.189 174.621 174.900 -0.151 0.000 1.055 238 G CA 0.122 45.168 45.100 -0.090 0.000 0.851 238 G HN 0.302 nan 8.290 nan 0.000 0.500 239 L N -0.313 120.811 121.223 -0.165 0.000 2.375 239 L HA 0.753 5.093 4.340 0.001 0.000 0.268 239 L C 0.551 177.349 176.870 -0.119 0.000 1.058 239 L CA -0.832 53.886 54.840 -0.204 0.000 0.803 239 L CB 1.919 43.837 42.059 -0.234 0.000 1.212 239 L HN 0.146 nan 8.230 nan 0.000 0.451 240 S N 1.398 117.037 115.700 -0.101 0.000 2.500 240 S HA 0.481 4.952 4.470 0.001 0.000 0.301 240 S C -0.728 173.846 174.600 -0.042 0.000 1.092 240 S CA -0.547 57.615 58.200 -0.063 0.000 1.030 240 S CB 1.915 65.085 63.200 -0.051 0.000 1.031 240 S HN 0.311 nan 8.310 nan 0.000 0.483 241 L N 3.748 124.948 121.223 -0.039 0.000 2.416 241 L HA 0.360 4.701 4.340 0.001 0.000 0.272 241 L C -0.538 176.330 176.870 -0.003 0.000 1.161 241 L CA 0.177 55.004 54.840 -0.022 0.000 0.845 241 L CB 0.622 42.638 42.059 -0.072 0.000 1.119 241 L HN 0.458 nan 8.230 nan 0.000 0.464 242 V N 4.451 124.383 119.914 0.031 0.000 2.488 242 V HA 0.417 4.537 4.120 0.001 0.000 0.277 242 V C 0.507 176.616 176.094 0.026 0.000 1.046 242 V CA 0.047 62.363 62.300 0.028 0.000 0.986 242 V CB 0.703 32.556 31.823 0.049 0.000 0.989 242 V HN 0.989 nan 8.190 nan 0.000 0.475 243 T N 2.130 116.689 114.554 0.009 0.000 2.916 243 T HA 0.912 5.263 4.350 0.001 0.000 0.292 243 T C -0.139 174.563 174.700 0.003 0.000 1.064 243 T CA -0.210 61.894 62.100 0.006 0.000 1.011 243 T CB 2.244 71.107 68.868 -0.008 0.000 1.152 243 T HN 0.932 nan 8.240 nan 0.000 0.510 244 G N 0.000 108.802 108.800 0.004 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 45.098 45.100 -0.003 0.000 0.502 244 G HN 0.000 nan 8.290 nan 0.000 0.925