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 1p05_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 0.000 175.497 175.510 -0.022 0.000 1.280 15 N CA 0.000 53.041 53.050 -0.015 0.000 0.885 15 N CB 0.000 38.473 38.487 -0.023 0.000 1.341 16 I N 2.235 122.791 120.570 -0.024 0.000 2.291 16 I HA 0.391 4.561 4.170 0.001 0.000 0.292 16 I C -0.028 176.055 176.117 -0.056 0.000 1.064 16 I CA -0.516 60.754 61.300 -0.051 0.000 1.269 16 I CB 0.335 38.333 38.000 -0.004 0.000 1.418 16 I HN 0.143 nan 8.210 nan 0.000 0.485 17 V N 4.709 124.581 119.914 -0.070 0.000 2.769 17 V HA 0.591 4.712 4.120 0.001 0.000 0.312 17 V C 0.775 176.818 176.094 -0.086 0.000 1.061 17 V CA -0.839 61.443 62.300 -0.030 0.000 0.931 17 V CB 2.208 34.062 31.823 0.052 0.000 1.010 17 V HN 0.873 nan 8.190 nan 0.000 0.433 18 G N 1.820 110.575 108.800 -0.074 0.000 2.353 18 G HA2 0.499 4.460 3.960 0.001 0.000 0.239 18 G HA3 0.499 4.460 3.960 0.001 0.000 0.239 18 G C 0.426 175.252 174.900 -0.124 0.000 1.295 18 G CA 0.897 45.886 45.100 -0.185 0.000 0.884 18 G HN 1.716 nan 8.290 nan 0.000 0.537 30 E N 2.615 122.815 120.200 0.000 0.000 2.366 30 E HA 0.478 4.829 4.350 0.001 0.000 0.266 30 E C -1.779 174.880 176.600 0.098 0.000 1.051 30 E CA -0.351 56.054 56.400 0.010 0.000 0.884 30 E CB 1.066 30.756 29.700 -0.016 0.000 1.006 30 E HN 0.561 nan 8.360 nan 0.000 0.417 31 Y N -0.045 120.234 120.300 -0.035 0.000 2.562 31 Y HA 0.555 5.105 4.550 -0.000 0.000 0.345 31 Y C -1.092 174.834 175.900 0.044 0.000 1.045 31 Y CA -1.102 57.004 58.100 0.009 0.000 1.028 31 Y CB 1.085 39.564 38.460 0.032 0.000 1.297 31 Y HN 0.411 nan 8.280 nan 0.000 0.463 32 S N 1.851 117.580 115.700 0.048 0.000 2.621 32 S HA 0.817 5.287 4.470 0.001 0.000 0.302 32 S C -1.198 173.455 174.600 0.087 0.000 1.093 32 S CA -0.701 57.472 58.200 -0.045 0.000 1.017 32 S CB 1.746 64.947 63.200 0.002 0.000 1.077 32 S HN 0.598 nan 8.310 nan 0.000 0.517 33 I N 2.218 122.803 120.570 0.025 0.000 2.389 33 I HA 0.415 4.585 4.170 0.001 0.000 0.288 33 I C -0.233 175.902 176.117 0.030 0.000 0.999 33 I CA -0.279 61.081 61.300 0.100 0.000 1.129 33 I CB 0.962 38.977 38.000 0.025 0.000 1.288 33 I HN 0.697 nan 8.210 nan 0.000 0.444 34 N N 4.762 123.489 118.700 0.045 0.000 2.716 34 N HA -0.249 4.492 4.740 0.001 0.000 0.250 34 N C -0.045 175.468 175.510 0.006 0.000 1.033 34 N CA 0.734 53.794 53.050 0.016 0.000 0.727 34 N CB -1.180 37.298 38.487 -0.016 0.000 0.950 34 N HN 0.796 nan 8.380 nan 0.000 0.541 40 S N 0.596 116.258 115.700 -0.064 0.000 2.579 40 S HA 0.603 5.073 4.470 0.001 0.000 0.275 40 S C -0.318 174.202 174.600 -0.135 0.000 1.345 40 S CA 0.163 58.309 58.200 -0.090 0.000 1.031 40 S CB 0.378 63.517 63.200 -0.101 0.000 0.892 40 S HN 0.441 nan 8.310 nan 0.000 0.529 41 L N 1.175 122.302 121.223 -0.159 0.000 2.354 41 L HA 0.638 4.978 4.340 0.001 0.000 0.269 41 L C -0.503 176.182 176.870 -0.309 0.000 1.005 41 L CA -0.651 54.047 54.840 -0.236 0.000 0.819 41 L CB 1.759 43.732 42.059 -0.143 0.000 1.311 41 L HN 0.672 nan 8.230 nan 0.000 0.423 42 c N -0.195 118.077 118.600 -0.546 0.000 3.336 42 c HA 0.701 5.271 4.570 0.001 0.000 0.352 42 c C -0.163 173.744 174.090 -0.304 0.000 1.567 42 c CA -0.438 55.629 56.329 -0.438 0.000 1.328 42 c CB 2.599 44.862 42.510 -0.412 0.000 1.922 42 c HN 0.832 nan 8.230 nan 0.000 0.439 43 S N 0.047 115.743 115.700 -0.006 0.000 2.568 43 S HA 0.631 5.102 4.470 0.001 0.000 0.302 43 S C -0.753 173.962 174.600 0.192 0.000 1.082 43 S CA -0.470 57.781 58.200 0.085 0.000 1.009 43 S CB 1.533 64.734 63.200 0.001 0.000 1.069 43 S HN 0.504 nan 8.310 nan 0.000 0.500 44 V N 2.569 122.455 119.914 -0.046 0.000 2.686 44 V HA 0.340 4.461 4.120 0.001 0.000 0.295 44 V C 1.376 177.292 176.094 -0.297 0.000 1.055 44 V CA 0.462 62.502 62.300 -0.434 0.000 1.050 44 V CB 0.999 32.379 31.823 -0.737 0.000 0.984 44 V HN 1.106 nan 8.190 nan 0.000 0.482 45 G N 3.389 112.038 108.800 -0.251 0.000 2.632 45 G HA2 0.214 4.175 3.960 0.001 0.000 0.220 45 G HA3 0.214 4.175 3.960 0.001 0.000 0.220 45 G C -0.345 174.029 174.900 -0.876 0.000 1.439 45 G CA 0.234 45.088 45.100 -0.409 0.000 0.934 45 G HN 0.466 nan 8.290 nan 0.000 0.536 46 F N -0.262 119.754 119.950 0.111 0.000 2.591 46 F HA 0.565 5.093 4.527 0.001 0.000 0.309 46 F C 0.275 176.149 175.800 0.125 0.000 1.098 46 F CA -0.880 57.173 58.000 0.089 0.000 0.937 46 F CB 2.078 41.129 39.000 0.084 0.000 1.250 46 F HN 0.037 nan 8.300 nan 0.000 0.447 47 S N 0.667 116.531 115.700 0.273 0.000 2.589 47 S HA 0.319 4.789 4.470 0.001 0.000 0.265 47 S C 1.207 175.917 174.600 0.184 0.000 1.342 47 S CA 0.038 58.360 58.200 0.203 0.000 1.005 47 S CB 1.102 64.377 63.200 0.126 0.000 0.909 47 S HN 0.821 nan 8.310 nan 0.000 0.555 48 A N 1.536 124.362 122.820 0.009 0.000 2.285 48 A HA -0.016 4.304 4.320 0.001 0.000 0.214 48 A C 0.944 178.545 177.584 0.030 0.000 1.188 48 A CA 0.903 52.950 52.037 0.015 0.000 0.707 48 A CB -0.898 18.111 19.000 0.015 0.000 0.771 48 A HN 0.660 nan 8.150 nan 0.000 0.488 49 T N 1.201 115.782 114.554 0.046 0.000 2.817 49 T HA 0.377 4.727 4.350 0.001 0.000 0.293 49 T C 0.016 174.772 174.700 0.094 0.000 0.964 49 T CA -0.312 61.842 62.100 0.089 0.000 1.085 49 T CB 1.208 70.183 68.868 0.179 0.000 0.921 49 T HN 0.351 nan 8.240 nan 0.000 0.502 50 K N 1.388 121.845 120.400 0.095 0.000 2.098 50 K HA 0.712 5.032 4.320 0.001 0.000 0.261 50 K C 0.403 177.096 176.600 0.154 0.000 0.987 50 K CA -0.717 55.626 56.287 0.093 0.000 0.916 50 K CB 1.495 34.033 32.500 0.063 0.000 1.039 50 K HN 0.805 nan 8.250 nan 0.000 0.455 51 G N 1.013 109.910 108.800 0.161 0.000 2.548 51 G HA2 0.571 4.531 3.960 0.001 0.000 0.301 51 G HA3 0.571 4.531 3.960 0.001 0.000 0.301 51 G C -1.944 173.083 174.900 0.212 0.000 1.349 51 G CA -0.830 44.379 45.100 0.182 0.000 0.792 51 G HN 0.478 nan 8.290 nan 0.000 0.481 52 F N -0.519 119.478 119.950 0.078 0.000 2.601 52 F HA 0.793 5.320 4.527 -0.000 0.000 0.309 52 F C -0.356 175.479 175.800 0.058 0.000 1.089 52 F CA -1.706 56.308 58.000 0.024 0.000 0.940 52 F CB 1.283 40.230 39.000 -0.088 0.000 1.273 52 F HN 0.686 nan 8.300 nan 0.000 0.450 53 V N 0.029 120.186 119.914 0.406 0.000 2.743 53 V HA 0.917 5.038 4.120 0.001 0.000 0.301 53 V C -0.227 176.091 176.094 0.372 0.000 1.057 53 V CA 0.137 62.636 62.300 0.332 0.000 1.006 53 V CB 0.933 32.967 31.823 0.352 0.000 1.024 53 V HN 1.258 nan 8.190 nan 0.000 0.473 54 T N 1.207 115.935 114.554 0.289 0.000 2.648 54 T HA 0.704 5.054 4.350 0.001 0.000 0.304 54 T C -0.644 174.209 174.700 0.256 0.000 1.312 54 T CA 0.042 62.318 62.100 0.293 0.000 1.023 54 T CB 1.402 70.513 68.868 0.406 0.000 1.612 54 T HN 1.585 nan 8.240 nan 0.000 0.487 55 A N 0.091 123.030 122.820 0.199 0.000 2.354 55 A HA 0.610 4.931 4.320 0.001 0.000 0.269 55 A C 1.469 179.099 177.584 0.077 0.000 1.109 55 A CA 0.330 52.418 52.037 0.084 0.000 0.800 55 A CB 0.217 19.115 19.000 -0.169 0.000 1.045 55 A HN 1.050 nan 8.150 nan 0.000 0.489 56 G N 0.532 109.418 108.800 0.143 0.000 2.422 56 G HA2 -0.204 3.757 3.960 0.001 0.000 0.218 56 G HA3 -0.204 3.757 3.960 0.001 0.000 0.218 56 G C 1.234 176.117 174.900 -0.029 0.000 1.140 56 G CA 1.173 46.395 45.100 0.203 0.000 0.775 56 G HN 1.034 nan 8.290 nan 0.000 0.545 57 H N -0.575 118.255 119.070 -0.399 0.000 2.521 57 H HA -0.001 4.556 4.556 0.001 0.000 0.286 57 H C 2.088 177.184 175.328 -0.386 0.000 1.034 57 H CA 1.058 56.573 56.048 -0.888 0.000 1.278 57 H CB -0.836 27.946 29.762 -1.634 0.000 1.386 57 H HN 0.294 nan 8.280 nan 0.000 0.567 58 c N 1.155 119.463 118.600 -0.487 0.000 2.435 58 c HA 0.248 4.819 4.570 0.001 0.000 0.279 58 c C 1.725 175.624 174.090 -0.318 0.000 1.321 58 c CA 0.751 56.921 56.329 -0.265 0.000 1.752 58 c CB -0.788 41.729 42.510 0.012 0.000 1.959 58 c HN 0.841 nan 8.230 nan 0.000 0.500 63 V N 2.205 122.091 119.914 -0.047 0.000 2.814 63 V HA 0.158 4.279 4.120 0.001 0.000 0.307 63 V C 0.595 176.678 176.094 -0.018 0.000 1.089 63 V CA 0.791 63.090 62.300 -0.002 0.000 1.212 63 V CB -0.820 31.002 31.823 -0.002 0.000 0.912 63 V HN 1.140 nan 8.190 nan 0.000 0.497 64 N N 1.877 120.577 118.700 -0.000 0.000 2.371 64 N HA -0.129 4.612 4.740 0.001 0.000 0.286 64 N C -0.695 174.822 175.510 0.012 0.000 1.438 64 N CA 0.522 53.568 53.050 -0.007 0.000 0.640 64 N CB -0.556 37.918 38.487 -0.022 0.000 0.914 64 N HN 0.790 nan 8.380 nan 0.000 0.495 65 T N 0.625 115.243 114.554 0.106 0.000 2.881 65 T HA 0.721 5.071 4.350 0.001 0.000 0.291 65 T C -0.193 174.622 174.700 0.192 0.000 0.990 65 T CA -0.410 61.760 62.100 0.116 0.000 0.976 65 T CB 1.700 70.605 68.868 0.063 0.000 0.970 65 T HN 0.582 nan 8.240 nan 0.000 0.438 66 A N 3.898 126.838 122.820 0.200 0.000 2.312 66 A HA 0.913 5.233 4.320 0.001 0.000 0.326 66 A C 0.074 177.782 177.584 0.206 0.000 1.172 66 A CA -0.706 51.515 52.037 0.306 0.000 0.821 66 A CB 0.910 20.026 19.000 0.194 0.000 1.166 66 A HN 0.828 nan 8.150 nan 0.000 0.493 81 G N 4.012 112.839 108.800 0.044 0.000 2.338 81 G HA2 0.057 4.017 3.960 0.001 0.000 0.296 81 G HA3 0.057 4.017 3.960 0.001 0.000 0.296 81 G C 1.103 176.020 174.900 0.027 0.000 1.040 81 G CA 0.900 46.017 45.100 0.028 0.000 1.004 81 G HN 2.033 nan 8.290 nan 0.000 0.509 82 G N -1.786 107.034 108.800 0.032 0.000 2.257 82 G HA2 0.109 4.069 3.960 0.001 0.000 0.267 82 G HA3 0.109 4.069 3.960 0.001 0.000 0.267 82 G C 0.852 175.770 174.900 0.031 0.000 0.984 82 G CA 1.477 46.593 45.100 0.028 0.000 0.626 82 G HN 2.393 nan 8.290 nan 0.000 0.540 83 A N -0.134 122.707 122.820 0.035 0.000 2.303 83 A HA 0.775 5.095 4.320 0.001 0.000 0.317 83 A C 0.417 178.028 177.584 0.044 0.000 1.149 83 A CA 0.001 52.058 52.037 0.033 0.000 0.822 83 A CB 1.547 20.563 19.000 0.027 0.000 1.131 83 A HN 1.082 nan 8.150 nan 0.000 0.493 84 V N 2.628 122.564 119.914 0.037 0.000 2.572 84 V HA 0.218 4.338 4.120 0.001 0.000 0.291 84 V C 1.289 177.403 176.094 0.034 0.000 1.039 84 V CA 0.810 63.133 62.300 0.040 0.000 1.055 84 V CB 0.993 32.832 31.823 0.027 0.000 0.969 84 V HN 1.060 nan 8.190 nan 0.000 0.482 85 V N 1.569 121.507 119.914 0.040 0.000 3.473 85 V HA 0.818 4.939 4.120 0.001 0.000 0.253 85 V C 0.616 176.704 176.094 -0.009 0.000 1.340 85 V CA 0.902 63.220 62.300 0.031 0.000 1.103 85 V CB 0.249 32.110 31.823 0.064 0.000 0.881 85 V HN 1.082 nan 8.190 nan 0.000 0.451 86 G N 0.317 109.097 108.800 -0.033 0.000 2.341 86 G HA2 0.551 4.511 3.960 0.001 0.000 0.299 86 G HA3 0.551 4.511 3.960 0.001 0.000 0.299 86 G C -0.791 174.037 174.900 -0.120 0.000 1.274 86 G CA 0.308 45.339 45.100 -0.114 0.000 0.853 86 G HN 0.934 nan 8.290 nan 0.000 0.493 87 T N -2.341 112.091 114.554 -0.203 0.000 2.864 87 T HA 0.673 5.024 4.350 0.001 0.000 0.299 87 T C -1.029 173.507 174.700 -0.274 0.000 1.166 87 T CA -0.724 61.311 62.100 -0.109 0.000 1.007 87 T CB 1.810 70.634 68.868 -0.073 0.000 1.219 87 T HN 0.479 nan 8.240 nan 0.000 0.506 88 F N 1.346 121.126 119.950 -0.283 0.000 2.543 88 F HA 0.498 5.024 4.527 -0.000 0.000 0.375 88 F C 1.527 177.050 175.800 -0.461 0.000 1.075 88 F CA -0.028 57.749 58.000 -0.371 0.000 1.225 88 F CB 0.762 39.633 39.000 -0.216 0.000 1.099 88 F HN 0.917 nan 8.300 nan 0.000 0.561 89 A N 3.305 125.712 122.820 -0.689 0.000 1.956 89 A HA 0.657 4.977 4.320 0.001 0.000 0.212 89 A C 0.722 178.034 177.584 -0.452 0.000 1.188 89 A CA 0.945 52.546 52.037 -0.728 0.000 0.675 89 A CB -0.093 18.006 19.000 -1.502 0.000 0.845 89 A HN 0.812 nan 8.150 nan 0.000 0.455 90 A N -1.152 121.385 122.820 -0.472 0.000 2.601 90 A HA 0.724 5.045 4.320 0.001 0.000 0.291 90 A C -0.810 176.752 177.584 -0.037 0.000 1.075 90 A CA -0.381 51.548 52.037 -0.180 0.000 0.671 90 A CB 0.962 19.844 19.000 -0.197 0.000 1.277 90 A HN 0.894 nan 8.150 nan 0.000 0.417 100 G N 0.465 109.175 108.800 -0.150 0.000 4.890 100 G HA2 -0.202 3.759 3.960 0.001 0.000 0.221 100 G HA3 -0.202 3.759 3.960 0.001 0.000 0.221 100 G C 0.183 175.086 174.900 0.006 0.000 1.472 100 G CA 0.559 45.624 45.100 -0.058 0.000 0.962 100 G HN 0.906 nan 8.290 nan 0.000 0.671 101 N N 1.061 119.802 118.700 0.069 0.000 2.813 101 N HA 0.586 5.327 4.740 0.001 0.000 0.320 101 N C -1.484 174.205 175.510 0.299 0.000 1.315 101 N CA -0.201 52.935 53.050 0.144 0.000 0.871 101 N CB 1.404 39.974 38.487 0.140 0.000 1.241 101 N HN 0.330 nan 8.380 nan 0.000 0.602 102 D N 0.230 120.840 120.400 0.351 0.000 2.586 102 D HA 0.203 4.843 4.640 0.001 0.000 0.254 102 D C -1.081 175.439 176.300 0.367 0.000 1.248 102 D CA -0.335 53.965 54.000 0.500 0.000 0.843 102 D CB 0.399 41.534 40.800 0.557 0.000 1.332 102 D HN 0.553 nan 8.370 nan 0.000 0.523 103 R N 0.507 121.223 120.500 0.361 0.000 2.739 103 R HA 0.961 5.301 4.340 0.001 0.000 0.271 103 R C -1.546 174.982 176.300 0.381 0.000 1.010 103 R CA -1.138 55.175 56.100 0.354 0.000 0.897 103 R CB 1.658 32.173 30.300 0.360 0.000 1.236 103 R HN 0.080 nan 8.270 nan 0.000 0.466 104 A N 1.347 124.380 122.820 0.356 0.000 2.586 104 A HA 0.653 4.974 4.320 0.001 0.000 0.291 104 A C -2.228 175.442 177.584 0.144 0.000 1.062 104 A CA -0.743 51.440 52.037 0.244 0.000 0.666 104 A CB 1.627 20.811 19.000 0.306 0.000 1.281 104 A HN 0.843 nan 8.150 nan 0.000 0.421 105 W N 0.920 122.026 121.300 -0.324 0.000 3.138 105 W HA 0.673 5.334 4.660 0.002 0.000 0.331 105 W C -2.364 173.749 176.519 -0.676 0.000 1.166 105 W CA -0.990 56.088 57.345 -0.444 0.000 1.212 105 W CB 0.823 30.079 29.460 -0.339 0.000 1.399 105 W HN 0.557 nan 8.180 nan 0.000 0.514 106 V N 3.880 123.170 119.914 -1.041 0.000 2.398 106 V HA 0.317 4.437 4.120 0.001 0.000 0.286 106 V C 0.394 175.904 176.094 -0.973 0.000 1.026 106 V CA -0.501 61.030 62.300 -1.283 0.000 0.868 106 V CB 1.406 32.147 31.823 -1.804 0.000 0.982 106 V HN 0.536 nan 8.190 nan 0.000 0.443 107 S N 5.986 121.142 115.700 -0.906 0.000 2.508 107 S HA 0.791 5.261 4.470 0.001 0.000 0.284 107 S C -0.549 173.872 174.600 -0.298 0.000 1.192 107 S CA -0.732 57.160 58.200 -0.513 0.000 1.070 107 S CB 1.285 64.227 63.200 -0.430 0.000 1.004 107 S HN 0.468 nan 8.310 nan 0.000 0.493 108 L N 2.109 123.249 121.223 -0.138 0.000 2.358 108 L HA 0.536 4.877 4.340 0.001 0.000 0.268 108 L C 1.155 178.003 176.870 -0.038 0.000 1.032 108 L CA -0.948 53.842 54.840 -0.084 0.000 0.805 108 L CB 1.501 43.555 42.059 -0.008 0.000 1.253 108 L HN 0.900 nan 8.230 nan 0.000 0.452 109 T N -2.662 111.877 114.554 -0.025 0.000 2.766 109 T HA 0.049 4.400 4.350 0.001 0.000 0.295 109 T C 1.119 175.821 174.700 0.003 0.000 1.024 109 T CA -0.458 61.636 62.100 -0.011 0.000 1.018 109 T CB 1.087 69.950 68.868 -0.009 0.000 1.002 109 T HN 0.514 nan 8.240 nan 0.000 0.532 110 S N 0.569 116.272 115.700 0.005 0.000 2.400 110 S HA -0.049 4.421 4.470 0.001 0.000 0.232 110 S C 2.301 176.906 174.600 0.009 0.000 1.025 110 S CA 0.997 59.203 58.200 0.009 0.000 0.993 110 S CB -0.976 62.228 63.200 0.006 0.000 0.808 110 S HN 0.878 nan 8.310 nan 0.000 0.478 111 A N 0.812 123.636 122.820 0.008 0.000 2.168 111 A HA 0.022 4.342 4.320 0.001 0.000 0.215 111 A C 1.002 178.592 177.584 0.010 0.000 1.152 111 A CA 0.538 52.580 52.037 0.008 0.000 0.716 111 A CB -0.061 18.943 19.000 0.007 0.000 0.794 111 A HN 0.391 nan 8.150 nan 0.000 0.465 112 Q N 0.201 120.010 119.800 0.015 0.000 2.354 112 Q HA 0.301 4.642 4.340 0.001 0.000 0.244 112 Q C -0.747 175.263 176.000 0.017 0.000 0.969 112 Q CA 0.321 56.136 55.803 0.020 0.000 0.885 112 Q CB 0.197 28.956 28.738 0.035 0.000 1.241 112 Q HN 0.172 nan 8.270 nan 0.000 0.461 113 T N 2.327 116.888 114.554 0.012 0.000 2.801 113 T HA 0.437 4.788 4.350 0.001 0.000 0.306 113 T C 0.316 175.019 174.700 0.005 0.000 1.020 113 T CA -0.510 61.592 62.100 0.002 0.000 0.948 113 T CB 0.186 69.046 68.868 -0.012 0.000 0.962 113 T HN 0.238 nan 8.240 nan 0.000 0.465 114 L N 4.432 125.663 121.223 0.013 0.000 2.349 114 L HA 0.538 4.879 4.340 0.001 0.000 0.275 114 L C -0.245 176.625 176.870 0.000 0.000 1.115 114 L CA -0.578 54.276 54.840 0.023 0.000 0.820 114 L CB 0.646 42.728 42.059 0.039 0.000 1.135 114 L HN 0.404 nan 8.230 nan 0.000 0.445 115 L N 4.744 125.964 121.223 -0.005 0.000 2.388 115 L HA 0.440 4.781 4.340 0.001 0.000 0.264 115 L C -2.100 174.771 176.870 0.001 0.000 0.998 115 L CA -1.514 53.306 54.840 -0.033 0.000 0.817 115 L CB 2.654 44.659 42.059 -0.091 0.000 1.338 115 L HN 0.385 nan 8.230 nan 0.000 0.414 116 P HA 0.201 nan 4.420 nan 0.000 0.226 116 P C -0.709 176.616 177.300 0.042 0.000 1.758 116 P CA -0.010 63.111 63.100 0.034 0.000 0.896 116 P CB 0.014 31.721 31.700 0.011 0.000 1.784 117 R N -0.744 119.784 120.500 0.047 0.000 2.836 117 R HA 0.713 5.053 4.340 0.001 0.000 0.269 117 R C -1.146 175.236 176.300 0.136 0.000 1.010 117 R CA -1.137 55.008 56.100 0.075 0.000 0.930 117 R CB 2.458 32.726 30.300 -0.055 0.000 1.218 117 R HN -0.140 nan 8.270 nan 0.000 0.473 118 V N 1.212 121.234 119.914 0.179 0.000 2.638 118 V HA 0.458 4.579 4.120 0.001 0.000 0.306 118 V C -0.204 175.971 176.094 0.135 0.000 1.052 118 V CA -0.921 61.460 62.300 0.135 0.000 0.885 118 V CB 1.814 33.734 31.823 0.161 0.000 0.999 118 V HN 0.967 nan 8.190 nan 0.000 0.424 119 A N 3.645 126.515 122.820 0.084 0.000 2.462 119 A HA 0.538 4.859 4.320 0.001 0.000 0.243 119 A C 0.879 178.365 177.584 -0.164 0.000 1.076 119 A CA 1.025 53.041 52.037 -0.036 0.000 0.773 119 A CB 0.207 19.190 19.000 -0.028 0.000 1.010 119 A HN 1.384 nan 8.150 nan 0.000 0.493 120 S N -0.241 115.070 115.700 -0.648 0.000 3.060 120 S HA -0.158 4.312 4.470 0.001 0.000 0.443 120 S C -0.242 173.688 174.600 -1.117 0.000 3.093 120 S CA 1.537 59.303 58.200 -0.722 0.000 3.225 120 S CB -0.605 62.379 63.200 -0.360 0.000 0.362 120 S HN 0.931 nan 8.310 nan 0.000 1.415 121 F N -0.865 119.012 119.950 -0.120 0.000 2.599 121 F HA 0.591 5.118 4.527 -0.000 0.000 0.311 121 F C -0.126 175.611 175.800 -0.105 0.000 1.076 121 F CA -0.871 57.064 58.000 -0.108 0.000 0.937 121 F CB 1.815 40.779 39.000 -0.061 0.000 1.282 121 F HN 0.309 nan 8.300 nan 0.000 0.460 122 V N 1.210 121.194 119.914 0.115 0.000 2.370 122 V HA 0.407 4.527 4.120 0.001 0.000 0.283 122 V C -0.174 175.995 176.094 0.125 0.000 1.023 122 V CA -0.747 61.605 62.300 0.087 0.000 0.857 122 V CB 1.311 33.193 31.823 0.098 0.000 0.985 122 V HN 0.802 nan 8.190 nan 0.000 0.443 123 T N 4.472 119.081 114.554 0.092 0.000 2.832 123 T HA 0.327 4.677 4.350 0.001 0.000 0.296 123 T C 0.133 174.879 174.700 0.076 0.000 0.968 123 T CA -0.213 61.929 62.100 0.070 0.000 1.107 123 T CB 1.222 70.114 68.868 0.040 0.000 0.916 123 T HN 0.401 nan 8.240 nan 0.000 0.517 124 V N 5.492 125.453 119.914 0.079 0.000 2.455 124 V HA 0.210 4.330 4.120 0.001 0.000 0.273 124 V C 1.349 177.454 176.094 0.019 0.000 1.045 124 V CA -0.150 62.189 62.300 0.064 0.000 0.976 124 V CB 0.814 32.688 31.823 0.087 0.000 0.993 124 V HN 0.779 nan 8.190 nan 0.000 0.475 125 R N 2.842 123.345 120.500 0.005 0.000 2.335 125 R HA 0.407 4.748 4.340 0.001 0.000 0.210 125 R C 0.665 176.949 176.300 -0.026 0.000 0.892 125 R CA 0.679 56.775 56.100 -0.006 0.000 1.048 125 R CB 1.353 31.655 30.300 0.004 0.000 1.067 125 R HN 0.901 nan 8.270 nan 0.000 0.524 126 G N -0.520 108.250 108.800 -0.050 0.000 2.323 126 G HA2 0.042 4.003 3.960 0.001 0.000 0.291 126 G HA3 0.042 4.003 3.960 0.001 0.000 0.291 126 G C -1.132 173.706 174.900 -0.103 0.000 1.278 126 G CA -0.054 45.007 45.100 -0.064 0.000 0.860 126 G HN -0.018 nan 8.290 nan 0.000 0.504 127 S N -0.697 114.950 115.700 -0.089 0.000 2.794 127 S HA 0.410 4.881 4.470 0.001 0.000 0.244 127 S C -0.007 174.566 174.600 -0.046 0.000 1.045 127 S CA 0.093 58.233 58.200 -0.099 0.000 1.114 127 S CB 0.430 63.556 63.200 -0.125 0.000 1.085 127 S HN 0.765 nan 8.310 nan 0.000 0.488 128 T N 2.831 117.369 114.554 -0.026 0.000 2.853 128 T HA 0.148 4.499 4.350 0.001 0.000 0.298 128 T C 0.063 174.771 174.700 0.014 0.000 0.978 128 T CA 0.218 62.315 62.100 -0.004 0.000 1.152 128 T CB 0.621 69.492 68.868 0.004 0.000 0.914 128 T HN 0.572 nan 8.240 nan 0.000 0.539 129 E N 1.714 121.929 120.200 0.025 0.000 2.316 129 E HA 0.443 4.793 4.350 0.001 0.000 0.275 129 E C 0.020 176.656 176.600 0.060 0.000 1.029 129 E CA -0.695 55.737 56.400 0.054 0.000 0.871 129 E CB 0.526 30.256 29.700 0.051 0.000 1.022 129 E HN 0.746 nan 8.360 nan 0.000 0.418 130 A N 3.277 126.148 122.820 0.085 0.000 2.304 130 A HA 0.620 4.941 4.320 0.001 0.000 0.271 130 A C -0.096 177.535 177.584 0.079 0.000 1.091 130 A CA 0.059 52.145 52.037 0.082 0.000 0.812 130 A CB 0.923 19.988 19.000 0.107 0.000 1.056 130 A HN 0.753 nan 8.150 nan 0.000 0.489 131 A N 0.265 123.122 122.820 0.061 0.000 2.242 131 A HA 0.599 4.919 4.320 0.001 0.000 0.304 131 A C 0.117 177.732 177.584 0.051 0.000 1.100 131 A CA -0.483 51.581 52.037 0.046 0.000 0.860 131 A CB 0.038 19.058 19.000 0.033 0.000 1.168 131 A HN 1.091 nan 8.150 nan 0.000 0.503 132 V N 0.557 120.491 119.914 0.033 0.000 2.599 132 V HA 0.401 4.522 4.120 0.001 0.000 0.300 132 V C 1.551 177.668 176.094 0.039 0.000 1.034 132 V CA 1.933 64.252 62.300 0.031 0.000 1.115 132 V CB 0.079 31.908 31.823 0.010 0.000 0.934 132 V HN 1.925 nan 8.190 nan 0.000 0.485 133 G N 3.517 112.347 108.800 0.050 0.000 2.213 133 G HA2 -0.109 3.852 3.960 0.001 0.000 0.236 133 G HA3 -0.109 3.852 3.960 0.001 0.000 0.236 133 G C 0.442 175.379 174.900 0.062 0.000 0.991 133 G CA 0.173 45.303 45.100 0.050 0.000 0.629 133 G HN 1.473 nan 8.290 nan 0.000 0.517 134 A N 0.425 123.289 122.820 0.074 0.000 2.386 134 A HA 0.834 5.155 4.320 0.001 0.000 0.248 134 A C 0.964 178.607 177.584 0.098 0.000 1.082 134 A CA 1.050 53.135 52.037 0.080 0.000 0.789 134 A CB 0.456 19.508 19.000 0.087 0.000 1.025 134 A HN 2.087 nan 8.150 nan 0.000 0.490 135 A N 0.372 123.243 122.820 0.085 0.000 2.371 135 A HA 0.582 4.902 4.320 0.001 0.000 0.257 135 A C -0.051 177.596 177.584 0.104 0.000 1.089 135 A CA -0.096 51.992 52.037 0.085 0.000 0.794 135 A CB 0.489 19.526 19.000 0.062 0.000 1.029 135 A HN 1.992 nan 8.150 nan 0.000 0.488 136 V N 1.209 121.187 119.914 0.107 0.000 3.178 136 V HA 0.557 4.677 4.120 0.001 0.000 0.302 136 V C -0.897 175.178 176.094 -0.032 0.000 1.262 136 V CA -0.504 61.860 62.300 0.107 0.000 1.030 136 V CB 1.932 33.906 31.823 0.251 0.000 1.074 136 V HN 1.228 nan 8.190 nan 0.000 0.438 137 c N 3.278 121.776 118.600 -0.171 0.000 2.848 137 c HA 0.978 5.549 4.570 0.001 0.000 0.317 137 c C -0.426 173.247 174.090 -0.695 0.000 1.260 137 c CA -0.843 55.169 56.329 -0.527 0.000 1.656 137 c CB 1.909 43.957 42.510 -0.769 0.000 2.174 137 c HN 1.075 nan 8.230 nan 0.000 0.479 138 R N 0.271 120.184 120.500 -0.979 0.000 2.740 138 R HA 0.806 5.147 4.340 0.001 0.000 0.273 138 R C -1.191 174.726 176.300 -0.638 0.000 0.998 138 R CA -0.248 55.249 56.100 -1.005 0.000 0.900 138 R CB 1.554 30.729 30.300 -1.875 0.000 1.223 138 R HN 0.622 nan 8.270 nan 0.000 0.466 139 S N 0.390 115.881 115.700 -0.348 0.000 2.521 139 S HA 0.896 5.366 4.470 0.001 0.000 0.295 139 S C -0.788 173.739 174.600 -0.122 0.000 1.098 139 S CA -0.122 58.006 58.200 -0.121 0.000 0.999 139 S CB 1.675 64.912 63.200 0.061 0.000 1.034 139 S HN 1.021 nan 8.310 nan 0.000 0.483 140 G N 2.528 111.279 108.800 -0.081 0.000 2.601 140 G HA2 0.422 4.382 3.960 0.001 0.000 0.291 140 G HA3 0.422 4.382 3.960 0.001 0.000 0.291 140 G C -0.064 174.809 174.900 -0.044 0.000 1.456 140 G CA -0.672 44.391 45.100 -0.062 0.000 0.804 140 G HN 0.736 nan 8.290 nan 0.000 0.499 141 R N -0.885 119.592 120.500 -0.039 0.000 2.241 141 R HA 0.069 4.410 4.340 0.001 0.000 0.224 141 R C 1.418 177.699 176.300 -0.033 0.000 1.101 141 R CA 2.488 58.567 56.100 -0.036 0.000 0.995 141 R CB -0.961 29.315 30.300 -0.040 0.000 0.870 141 R HN 0.369 nan 8.270 nan 0.000 0.463 142 T N -0.525 114.011 114.554 -0.031 0.000 2.980 142 T HA 0.073 4.424 4.350 0.001 0.000 0.239 142 T C 0.735 175.419 174.700 -0.026 0.000 1.011 142 T CA 1.122 63.206 62.100 -0.026 0.000 1.171 142 T CB -0.107 68.749 68.868 -0.020 0.000 0.873 142 T HN 0.581 nan 8.240 nan 0.000 0.431 157 Y N 2.425 122.654 120.300 -0.118 0.000 2.353 157 Y HA 0.684 5.234 4.550 0.000 0.000 0.340 157 Y C -0.339 175.480 175.900 -0.135 0.000 0.972 157 Y CA -0.446 57.570 58.100 -0.140 0.000 1.157 157 Y CB 1.093 39.481 38.460 -0.120 0.000 1.157 157 Y HN 0.259 nan 8.280 nan 0.000 0.495 158 Q N 5.321 124.837 119.800 -0.474 0.000 2.375 158 Q HA 0.509 4.850 4.340 0.001 0.000 0.271 158 Q C -1.114 174.593 176.000 -0.488 0.000 1.074 158 Q CA -0.543 55.052 55.803 -0.348 0.000 0.808 158 Q CB 2.324 30.911 28.738 -0.252 0.000 1.327 158 Q HN 0.750 nan 8.270 nan 0.000 0.441 159 c N -0.035 118.391 118.600 -0.291 0.000 2.771 159 c HA 1.037 5.608 4.570 0.001 0.000 0.333 159 c C 0.780 174.809 174.090 -0.101 0.000 1.267 159 c CA -0.120 56.065 56.329 -0.240 0.000 1.721 159 c CB 1.884 44.310 42.510 -0.140 0.000 2.222 159 c HN 1.042 nan 8.230 nan 0.000 0.485 160 G N 0.366 109.151 108.800 -0.025 0.000 2.393 160 G HA2 0.645 4.605 3.960 0.001 0.000 0.264 160 G HA3 0.645 4.605 3.960 0.001 0.000 0.264 160 G C -0.952 174.009 174.900 0.103 0.000 1.221 160 G CA 0.463 45.592 45.100 0.049 0.000 0.912 160 G HN 1.060 nan 8.290 nan 0.000 0.483 161 T N -1.930 112.709 114.554 0.141 0.000 2.883 161 T HA 0.726 5.076 4.350 0.001 0.000 0.296 161 T C -0.472 174.342 174.700 0.190 0.000 1.117 161 T CA -0.667 61.522 62.100 0.148 0.000 1.006 161 T CB 1.746 70.672 68.868 0.097 0.000 1.191 161 T HN 0.606 nan 8.240 nan 0.000 0.508 162 I N 2.375 123.051 120.570 0.178 0.000 2.441 162 I HA 0.240 4.411 4.170 0.001 0.000 0.287 162 I C 1.562 177.724 176.117 0.075 0.000 1.049 162 I CA -0.305 61.085 61.300 0.150 0.000 1.381 162 I CB 1.605 39.697 38.000 0.153 0.000 1.409 162 I HN 1.051 nan 8.210 nan 0.000 0.523 163 T N 1.773 116.351 114.554 0.040 0.000 2.971 163 T HA 0.585 4.936 4.350 0.001 0.000 0.252 163 T C 0.276 174.968 174.700 -0.013 0.000 1.022 163 T CA -0.045 62.067 62.100 0.019 0.000 0.980 163 T CB 0.560 69.445 68.868 0.029 0.000 1.044 163 T HN 0.666 nan 8.240 nan 0.000 0.501 164 A N 0.458 123.250 122.820 -0.047 0.000 2.590 164 A HA 0.664 4.984 4.320 0.001 0.000 0.294 164 A C -1.617 175.892 177.584 -0.125 0.000 1.046 164 A CA -1.092 50.903 52.037 -0.070 0.000 0.684 164 A CB 1.274 20.234 19.000 -0.066 0.000 1.279 164 A HN 0.169 nan 8.150 nan 0.000 0.415 165 K N 0.581 120.914 120.400 -0.112 0.000 2.340 165 K HA 0.573 4.893 4.320 0.001 0.000 0.244 165 K C 0.004 176.532 176.600 -0.120 0.000 0.973 165 K CA -0.855 55.346 56.287 -0.143 0.000 0.828 165 K CB 1.639 34.077 32.500 -0.104 0.000 1.226 165 K HN 0.886 nan 8.250 nan 0.000 0.437 166 N N 0.495 119.116 118.700 -0.133 0.000 2.758 166 N HA -0.162 4.578 4.740 0.001 0.000 0.248 166 N C -1.234 174.215 175.510 -0.102 0.000 1.076 166 N CA -0.216 52.773 53.050 -0.102 0.000 0.696 166 N CB -0.398 38.045 38.487 -0.074 0.000 0.979 166 N HN 0.139 nan 8.380 nan 0.000 0.550 167 V N 1.041 120.878 119.914 -0.129 0.000 2.539 167 V HA 0.317 4.438 4.120 0.001 0.000 0.292 167 V C 0.828 176.849 176.094 -0.122 0.000 1.045 167 V CA -0.077 62.152 62.300 -0.118 0.000 0.945 167 V CB 1.820 33.563 31.823 -0.133 0.000 0.993 167 V HN 0.121 nan 8.190 nan 0.000 0.464 168 T N 4.112 118.596 114.554 -0.116 0.000 2.767 168 T HA 0.617 4.967 4.350 0.001 0.000 0.288 168 T C 0.028 174.618 174.700 -0.183 0.000 0.963 168 T CA -0.169 61.849 62.100 -0.136 0.000 1.019 168 T CB 1.242 70.043 68.868 -0.113 0.000 0.923 168 T HN 0.908 nan 8.240 nan 0.000 0.468 169 A N 3.848 126.494 122.820 -0.290 0.000 2.304 169 A HA 0.536 4.856 4.320 0.001 0.000 0.323 169 A C 0.250 177.562 177.584 -0.454 0.000 1.195 169 A CA -0.868 50.900 52.037 -0.448 0.000 0.826 169 A CB 0.400 18.885 19.000 -0.859 0.000 1.184 169 A HN 0.755 nan 8.150 nan 0.000 0.496 170 N N 2.716 121.251 118.700 -0.276 0.000 2.868 170 N HA 0.177 4.918 4.740 0.001 0.000 0.252 170 N C -0.942 174.530 175.510 -0.064 0.000 1.130 170 N CA 0.431 53.385 53.050 -0.159 0.000 1.026 170 N CB 0.082 38.526 38.487 -0.071 0.000 1.335 170 N HN 0.674 nan 8.380 nan 0.000 0.516 171 Y N 0.374 120.676 120.300 0.004 0.000 2.299 171 Y HA 0.280 4.830 4.550 0.001 0.000 0.335 171 Y C 1.491 177.398 175.900 0.013 0.000 1.287 171 Y CA -1.175 56.941 58.100 0.027 0.000 1.424 171 Y CB 0.679 39.193 38.460 0.091 0.000 1.326 171 Y HN 0.337 nan 8.280 nan 0.000 0.567 175 G N 0.451 109.226 108.800 -0.041 0.000 2.361 175 G HA2 0.473 4.433 3.960 0.001 0.000 0.305 175 G HA3 0.473 4.433 3.960 0.001 0.000 0.305 175 G C -1.167 173.668 174.900 -0.109 0.000 1.367 175 G CA -0.444 44.603 45.100 -0.088 0.000 0.951 175 G HN 0.470 nan 8.290 nan 0.000 0.615 176 A N -0.896 121.853 122.820 -0.118 0.000 2.407 176 A HA 0.673 4.994 4.320 0.001 0.000 0.248 176 A C 0.207 177.694 177.584 -0.163 0.000 1.082 176 A CA -0.063 51.885 52.037 -0.148 0.000 0.785 176 A CB 0.889 19.821 19.000 -0.114 0.000 1.020 176 A HN 1.713 nan 8.150 nan 0.000 0.489 177 V N 4.253 124.046 119.914 -0.202 0.000 2.376 177 V HA 0.349 4.469 4.120 0.001 0.000 0.287 177 V C 0.304 176.324 176.094 -0.123 0.000 1.015 177 V CA -0.583 61.644 62.300 -0.121 0.000 0.834 177 V CB 1.005 32.818 31.823 -0.016 0.000 1.001 177 V HN 0.967 nan 8.190 nan 0.000 0.428 178 R N 2.497 122.953 120.500 -0.073 0.000 2.607 178 R HA 0.580 4.920 4.340 0.001 0.000 0.261 178 R C 1.139 177.404 176.300 -0.058 0.000 1.051 178 R CA 0.068 56.125 56.100 -0.072 0.000 1.110 178 R CB 1.240 31.506 30.300 -0.058 0.000 1.158 178 R HN 1.027 nan 8.270 nan 0.000 0.543 179 G N 1.049 109.806 108.800 -0.071 0.000 2.225 179 G HA2 -0.260 3.701 3.960 0.001 0.000 0.267 179 G HA3 -0.260 3.701 3.960 0.001 0.000 0.267 179 G C 0.065 174.900 174.900 -0.107 0.000 1.024 179 G CA 0.142 45.197 45.100 -0.075 0.000 0.784 179 G HN 0.330 nan 8.290 nan 0.000 0.507 180 L N 0.052 121.194 121.223 -0.135 0.000 2.418 180 L HA 0.503 4.843 4.340 0.001 0.000 0.265 180 L C 0.921 177.585 176.870 -0.342 0.000 1.143 180 L CA -0.354 54.360 54.840 -0.210 0.000 0.809 180 L CB 1.026 42.987 42.059 -0.164 0.000 1.124 180 L HN 0.118 nan 8.230 nan 0.000 0.456 181 T N 1.512 115.678 114.554 -0.647 0.000 2.867 181 T HA 0.249 4.599 4.350 0.001 0.000 0.282 181 T C -0.409 173.806 174.700 -0.809 0.000 1.000 181 T CA -0.434 61.186 62.100 -0.799 0.000 1.042 181 T CB 1.513 69.570 68.868 -1.351 0.000 0.973 181 T HN 0.503 nan 8.240 nan 0.000 0.465 182 Q N 1.623 121.155 119.800 -0.447 0.000 2.293 182 Q HA 0.638 4.979 4.340 0.001 0.000 0.261 182 Q C -0.511 175.419 176.000 -0.117 0.000 0.960 182 Q CA -0.785 54.863 55.803 -0.259 0.000 0.882 182 Q CB 1.243 29.902 28.738 -0.132 0.000 1.275 182 Q HN 0.842 nan 8.270 nan 0.000 0.445 183 G N 2.452 111.256 108.800 0.007 0.000 2.600 183 G HA2 0.492 4.452 3.960 0.001 0.000 0.303 183 G HA3 0.492 4.452 3.960 0.001 0.000 0.303 183 G C -1.090 173.978 174.900 0.280 0.000 1.253 183 G CA -0.777 44.480 45.100 0.261 0.000 0.974 183 G HN 0.812 nan 8.290 nan 0.000 0.483 191 c N 0.470 119.066 118.600 -0.007 0.000 2.396 191 c HA 0.833 5.404 4.570 0.001 0.000 0.359 191 c C 0.595 174.678 174.090 -0.011 0.000 1.307 191 c CA -0.908 55.432 56.329 0.019 0.000 2.392 191 c CB 0.096 42.612 42.510 0.010 0.000 2.245 191 c HN 0.904 nan 8.230 nan 0.000 0.615 192 R N 0.888 121.395 120.500 0.011 0.000 2.442 192 R HA 0.456 4.796 4.340 0.001 0.000 0.291 192 R C 1.284 177.581 176.300 -0.004 0.000 1.069 192 R CA 1.093 57.195 56.100 0.003 0.000 1.022 192 R CB 0.495 30.790 30.300 -0.009 0.000 0.976 192 R HN 1.374 nan 8.270 nan 0.000 0.443 193 G N 2.420 111.219 108.800 -0.002 0.000 2.238 193 G HA2 -0.221 3.740 3.960 0.001 0.000 0.217 193 G HA3 -0.221 3.740 3.960 0.001 0.000 0.217 193 G C 0.522 175.412 174.900 -0.017 0.000 0.996 193 G CA -0.000 45.084 45.100 -0.027 0.000 0.632 193 G HN 0.602 nan 8.290 nan 0.000 0.503 194 D N 1.362 121.770 120.400 0.014 0.000 2.269 194 D HA 0.144 4.784 4.640 0.001 0.000 0.208 194 D C 1.531 177.873 176.300 0.069 0.000 0.963 194 D CA 0.961 54.976 54.000 0.025 0.000 0.864 194 D CB -0.096 40.721 40.800 0.028 0.000 0.936 194 D HN 0.419 nan 8.370 nan 0.000 0.505 195 S N -0.596 115.161 115.700 0.096 0.000 2.573 195 S HA 0.273 4.744 4.470 0.001 0.000 0.297 195 S C 1.612 176.261 174.600 0.081 0.000 1.280 195 S CA 0.707 58.988 58.200 0.136 0.000 1.061 195 S CB 0.889 64.177 63.200 0.147 0.000 0.812 195 S HN 0.465 nan 8.310 nan 0.000 0.500 196 G N 2.079 110.957 108.800 0.129 0.000 2.253 196 G HA2 -0.199 3.762 3.960 0.001 0.000 0.251 196 G HA3 -0.199 3.762 3.960 0.001 0.000 0.251 196 G C 0.451 175.425 174.900 0.124 0.000 0.998 196 G CA -0.042 45.151 45.100 0.155 0.000 0.621 196 G HN 1.175 nan 8.290 nan 0.000 0.524 197 G N 0.463 109.317 108.800 0.090 0.000 2.636 197 G HA2 0.518 4.478 3.960 0.001 0.000 0.246 197 G HA3 0.518 4.478 3.960 0.001 0.000 0.246 197 G C 0.560 175.430 174.900 -0.049 0.000 1.216 197 G CA 0.822 45.911 45.100 -0.019 0.000 0.854 197 G HN 1.180 nan 8.290 nan 0.000 0.572 198 S N -0.533 115.013 115.700 -0.256 0.000 2.572 198 S HA 0.208 4.678 4.470 0.001 0.000 0.279 198 S C -1.075 173.490 174.600 -0.058 0.000 1.341 198 S CA 0.034 58.035 58.200 -0.331 0.000 1.043 198 S CB 0.733 63.596 63.200 -0.562 0.000 0.887 198 S HN 0.490 nan 8.310 nan 0.000 0.516 199 W N 1.881 123.162 121.300 -0.031 0.000 2.538 199 W HA 0.755 5.416 4.660 0.001 0.000 0.322 199 W C -0.245 176.265 176.519 -0.016 0.000 1.028 199 W CA -0.544 56.686 57.345 -0.193 0.000 1.228 199 W CB 1.010 30.055 29.460 -0.690 0.000 1.356 199 W HN 0.591 nan 8.180 nan 0.000 0.452 200 I N 2.446 123.102 120.570 0.143 0.000 3.004 200 I HA 0.527 4.697 4.170 0.001 0.000 0.305 200 I C 0.027 176.209 176.117 0.109 0.000 1.312 200 I CA -0.613 60.789 61.300 0.169 0.000 0.992 200 I CB 1.962 40.120 38.000 0.263 0.000 1.282 200 I HN 0.362 nan 8.210 nan 0.000 0.449 201 T N 1.049 115.663 114.554 0.101 0.000 2.902 201 T HA 0.260 4.610 4.350 0.001 0.000 0.280 201 T C 1.208 175.970 174.700 0.103 0.000 0.992 201 T CA 0.040 62.194 62.100 0.090 0.000 1.015 201 T CB 1.404 70.318 68.868 0.076 0.000 1.044 201 T HN 0.730 nan 8.240 nan 0.000 0.520 202 S N 0.699 116.459 115.700 0.100 0.000 2.400 202 S HA 0.036 4.507 4.470 0.001 0.000 0.232 202 S C 1.361 176.008 174.600 0.077 0.000 1.025 202 S CA 0.291 58.553 58.200 0.104 0.000 0.993 202 S CB -1.047 62.203 63.200 0.084 0.000 0.808 202 S HN 1.163 nan 8.310 nan 0.000 0.478 208 Q N 1.231 121.048 119.800 0.028 0.000 2.322 208 Q HA 0.617 4.957 4.340 0.001 0.000 0.256 208 Q C 0.197 176.184 176.000 -0.022 0.000 0.960 208 Q CA -0.235 55.563 55.803 -0.008 0.000 0.934 208 Q CB 1.890 30.632 28.738 0.006 0.000 1.200 208 Q HN 0.377 nan 8.270 nan 0.000 0.435 209 A N 3.239 125.975 122.820 -0.140 0.000 2.454 209 A HA 0.120 4.440 4.320 0.001 0.000 0.260 209 A C 0.801 178.300 177.584 -0.142 0.000 1.106 209 A CA -0.125 51.741 52.037 -0.284 0.000 0.780 209 A CB 0.376 18.843 19.000 -0.889 0.000 1.044 209 A HN 0.595 nan 8.150 nan 0.000 0.498 210 Q N 1.490 121.290 119.800 0.000 0.000 2.349 210 Q HA 0.293 4.633 4.340 0.001 0.000 0.209 210 Q C 0.931 176.984 176.000 0.088 0.000 0.920 210 Q CA 1.207 57.023 55.803 0.022 0.000 0.901 210 Q CB 0.665 29.335 28.738 -0.113 0.000 1.021 210 Q HN 1.152 nan 8.270 nan 0.000 0.519 211 G N -0.187 108.699 108.800 0.144 0.000 2.333 211 G HA2 0.342 4.303 3.960 0.001 0.000 0.288 211 G HA3 0.342 4.303 3.960 0.001 0.000 0.288 211 G C -1.612 173.530 174.900 0.403 0.000 1.286 211 G CA -0.244 45.034 45.100 0.297 0.000 0.865 211 G HN 0.142 nan 8.290 nan 0.000 0.506 212 V N -2.688 117.453 119.914 0.379 0.000 2.769 212 V HA 0.859 4.980 4.120 0.001 0.000 0.312 212 V C 0.301 176.632 176.094 0.394 0.000 1.061 212 V CA -0.972 61.548 62.300 0.367 0.000 0.931 212 V CB 1.697 33.703 31.823 0.304 0.000 1.010 212 V HN 1.192 nan 8.190 nan 0.000 0.433 213 M N 3.331 123.211 119.600 0.467 0.000 2.238 213 M HA 0.302 4.782 4.480 0.001 0.000 0.350 213 M C 1.014 177.541 176.300 0.379 0.000 1.321 213 M CA 1.176 56.785 55.300 0.515 0.000 1.097 213 M CB 1.113 33.993 32.600 0.468 0.000 1.713 213 M HN 1.065 nan 8.290 nan 0.000 0.455 214 S N 2.542 118.468 115.700 0.378 0.000 2.694 214 S HA 0.705 5.175 4.470 0.001 0.000 0.225 214 S C 0.434 175.245 174.600 0.352 0.000 1.012 214 S CA 0.390 58.836 58.200 0.410 0.000 0.896 214 S CB 0.053 63.489 63.200 0.393 0.000 0.838 214 S HN 0.978 nan 8.310 nan 0.000 0.604 215 G N -1.662 107.333 108.800 0.325 0.000 2.428 215 G HA2 0.500 4.460 3.960 0.001 0.000 0.305 215 G HA3 0.500 4.460 3.960 0.001 0.000 0.305 215 G C 0.166 175.218 174.900 0.252 0.000 1.260 215 G CA 0.065 45.298 45.100 0.223 0.000 0.853 215 G HN 1.157 nan 8.290 nan 0.000 0.480 216 G N -1.636 107.299 108.800 0.224 0.000 4.444 216 G HA2 0.354 4.315 3.960 0.001 0.000 0.158 216 G HA3 0.354 4.315 3.960 0.001 0.000 0.158 216 G C 1.489 176.469 174.900 0.133 0.000 1.789 216 G CA 1.150 46.356 45.100 0.176 0.000 0.886 216 G HN 1.964 nan 8.290 nan 0.000 0.284 217 G N 1.267 110.070 108.800 0.005 0.000 2.615 217 G HA2 0.284 4.245 3.960 0.001 0.000 0.213 217 G HA3 0.284 4.245 3.960 0.001 0.000 0.213 217 G C 0.500 175.405 174.900 0.009 0.000 1.135 217 G CA 1.673 46.776 45.100 0.004 0.000 0.772 217 G HN 1.173 nan 8.290 nan 0.000 0.542 218 N N -1.991 116.717 118.700 0.014 0.000 3.243 218 N HA 0.339 5.080 4.740 0.001 0.000 0.280 218 N C -0.385 175.141 175.510 0.026 0.000 1.545 218 N CA -0.690 52.372 53.050 0.020 0.000 0.854 218 N CB 0.443 38.937 38.487 0.012 0.000 1.612 218 N HN -0.076 nan 8.380 nan 0.000 0.577 219 N N -1.662 117.058 118.700 0.033 0.000 2.291 219 N HA 0.183 4.924 4.740 0.001 0.000 0.244 219 N C -1.184 174.343 175.510 0.029 0.000 1.216 219 N CA -0.453 52.619 53.050 0.037 0.000 0.879 219 N CB -0.403 38.117 38.487 0.054 0.000 1.167 219 N HN 0.504 nan 8.380 nan 0.000 0.515 220 c N 0.910 119.521 118.600 0.019 0.000 2.383 220 c HA 0.737 5.308 4.570 0.001 0.000 0.350 220 c C 1.440 175.536 174.090 0.010 0.000 1.173 220 c CA -0.216 56.120 56.329 0.011 0.000 1.645 220 c CB -1.105 41.406 42.510 0.000 0.000 2.221 220 c HN 0.663 nan 8.230 nan 0.000 0.528 221 A N 2.478 125.315 122.820 0.029 0.000 1.933 221 A HA 0.096 4.417 4.320 0.001 0.000 0.198 221 A C 2.047 179.656 177.584 0.041 0.000 1.617 221 A CA 0.673 52.733 52.037 0.039 0.000 1.039 221 A CB -0.748 18.274 19.000 0.036 0.000 1.066 221 A HN 0.756 nan 8.150 nan 0.000 0.484 222 S N 0.245 115.964 115.700 0.033 0.000 2.440 222 S HA -0.206 4.265 4.470 0.001 0.000 0.238 222 S C 1.408 176.026 174.600 0.030 0.000 1.010 222 S CA 1.655 59.873 58.200 0.030 0.000 0.972 222 S CB -0.353 62.861 63.200 0.023 0.000 0.774 222 S HN 0.624 nan 8.310 nan 0.000 0.501 223 Q N -0.046 119.773 119.800 0.031 0.000 2.247 223 Q HA 0.296 4.637 4.340 0.001 0.000 0.211 223 Q C 0.020 176.044 176.000 0.039 0.000 0.861 223 Q CA -0.243 55.579 55.803 0.031 0.000 0.949 223 Q CB 0.540 29.293 28.738 0.026 0.000 1.115 223 Q HN 0.469 nan 8.270 nan 0.000 0.507 224 R N 0.547 121.077 120.500 0.050 0.000 2.410 224 R HA 0.360 4.700 4.340 0.001 0.000 0.288 224 R C -0.377 175.967 176.300 0.073 0.000 1.051 224 R CA -0.058 56.082 56.100 0.066 0.000 1.021 224 R CB 1.364 31.713 30.300 0.083 0.000 1.032 224 R HN -0.133 nan 8.270 nan 0.000 0.481 225 S N 1.096 116.843 115.700 0.078 0.000 2.707 225 S HA 0.341 4.812 4.470 0.001 0.000 0.312 225 S C -1.138 173.528 174.600 0.109 0.000 1.116 225 S CA -0.560 57.682 58.200 0.070 0.000 1.078 225 S CB 0.904 64.133 63.200 0.048 0.000 0.997 225 S HN 0.504 nan 8.310 nan 0.000 0.477 226 S N 5.316 121.104 115.700 0.147 0.000 2.596 226 S HA 0.572 5.042 4.470 0.001 0.000 0.318 226 S C -0.824 173.850 174.600 0.123 0.000 1.097 226 S CA -0.627 57.718 58.200 0.242 0.000 1.080 226 S CB 0.757 64.219 63.200 0.438 0.000 0.991 226 S HN 0.719 nan 8.310 nan 0.000 0.471 227 L N 4.409 125.696 121.223 0.106 0.000 2.329 227 L HA 0.733 5.074 4.340 0.001 0.000 0.279 227 L C -0.746 176.114 176.870 -0.017 0.000 1.014 227 L CA -0.948 53.858 54.840 -0.056 0.000 0.814 227 L CB 1.064 43.126 42.059 0.004 0.000 1.257 227 L HN 0.667 nan 8.230 nan 0.000 0.424 228 F N -0.406 119.344 119.950 -0.334 0.000 2.563 228 F HA 0.699 5.226 4.527 0.001 0.000 0.316 228 F C -0.290 175.434 175.800 -0.128 0.000 1.076 228 F CA -1.342 56.463 58.000 -0.326 0.000 0.921 228 F CB 1.270 39.708 39.000 -0.937 0.000 1.209 228 F HN 0.352 nan 8.300 nan 0.000 0.462 229 E N 2.518 122.861 120.200 0.238 0.000 2.259 229 E HA 0.284 4.635 4.350 0.001 0.000 0.281 229 E C -0.484 176.287 176.600 0.285 0.000 1.037 229 E CA -0.278 56.241 56.400 0.200 0.000 0.854 229 E CB 0.612 30.455 29.700 0.239 0.000 1.051 229 E HN 0.655 nan 8.360 nan 0.000 0.409 230 R N 3.440 124.057 120.500 0.195 0.000 2.640 230 R HA -0.021 4.320 4.340 0.001 0.000 0.270 230 R C 0.915 177.331 176.300 0.194 0.000 1.024 230 R CA -0.248 55.985 56.100 0.222 0.000 1.085 230 R CB 0.315 30.677 30.300 0.102 0.000 0.963 230 R HN 0.599 nan 8.270 nan 0.000 0.426 231 L N 3.185 124.513 121.223 0.176 0.000 2.131 231 L HA -0.110 4.230 4.340 0.001 0.000 0.206 231 L C 1.894 178.804 176.870 0.067 0.000 1.087 231 L CA 1.638 56.555 54.840 0.129 0.000 0.767 231 L CB -0.387 41.696 42.059 0.041 0.000 0.917 231 L HN 0.619 nan 8.230 nan 0.000 0.441 232 Q N 0.275 120.098 119.800 0.039 0.000 2.047 232 Q HA -0.217 4.124 4.340 0.001 0.000 0.211 232 Q C -0.516 175.482 176.000 -0.002 0.000 1.005 232 Q CA 2.808 58.615 55.803 0.008 0.000 0.866 232 Q CB -1.385 27.356 28.738 0.004 0.000 0.938 232 Q HN 0.472 nan 8.270 nan 0.000 0.414 233 P HA -0.116 nan 4.420 nan 0.000 0.221 233 P C 0.569 177.837 177.300 -0.052 0.000 1.150 233 P CA 1.131 64.216 63.100 -0.026 0.000 0.800 233 P CB -0.154 31.539 31.700 -0.012 0.000 0.787 234 I N 1.578 122.155 120.570 0.011 0.000 3.407 234 I HA -0.114 4.057 4.170 0.001 0.000 0.308 234 I C 1.862 177.981 176.117 0.003 0.000 1.151 234 I CA 0.436 61.754 61.300 0.030 0.000 1.258 234 I CB -1.292 36.827 38.000 0.199 0.000 1.021 234 I HN 0.006 nan 8.210 nan 0.000 0.543 235 S N 0.713 116.367 115.700 -0.076 0.000 2.793 235 S HA -0.498 3.972 4.470 0.001 0.000 0.357 235 S C 1.845 176.365 174.600 -0.133 0.000 1.447 235 S CA 2.411 60.560 58.200 -0.085 0.000 1.077 235 S CB -0.848 62.313 63.200 -0.064 0.000 1.075 235 S HN 0.760 nan 8.310 nan 0.000 0.454 236 Q N 0.458 120.127 119.800 -0.219 0.000 2.112 236 Q HA -0.157 4.184 4.340 0.001 0.000 0.206 236 Q C 1.551 177.313 176.000 -0.397 0.000 0.987 236 Q CA 2.041 57.621 55.803 -0.372 0.000 0.858 236 Q CB -0.229 28.156 28.738 -0.587 0.000 0.905 236 Q HN 0.935 nan 8.270 nan 0.000 0.420 237 Y N -1.607 118.655 120.300 -0.062 0.000 2.458 237 Y HA 0.305 4.856 4.550 0.002 0.000 0.256 237 Y C 1.158 176.927 175.900 -0.218 0.000 1.159 237 Y CA -0.180 57.834 58.100 -0.144 0.000 1.261 237 Y CB 1.126 39.405 38.460 -0.302 0.000 1.119 237 Y HN 0.290 nan 8.280 nan 0.000 0.524 238 G N 1.444 110.205 108.800 -0.065 0.000 2.198 238 G HA2 -0.280 3.680 3.960 0.001 0.000 0.257 238 G HA3 -0.280 3.680 3.960 0.001 0.000 0.257 238 G C -0.279 174.530 174.900 -0.151 0.000 1.042 238 G CA -0.014 45.034 45.100 -0.087 0.000 0.791 238 G HN 0.265 nan 8.290 nan 0.000 0.502 239 L N -0.153 120.968 121.223 -0.171 0.000 2.375 239 L HA 0.760 5.101 4.340 0.001 0.000 0.268 239 L C 0.604 177.401 176.870 -0.122 0.000 1.058 239 L CA -0.837 53.875 54.840 -0.213 0.000 0.803 239 L CB 1.850 43.755 42.059 -0.257 0.000 1.212 239 L HN 0.110 nan 8.230 nan 0.000 0.451 240 S N 1.334 116.970 115.700 -0.107 0.000 2.500 240 S HA 0.491 4.961 4.470 0.001 0.000 0.301 240 S C -0.697 173.875 174.600 -0.046 0.000 1.092 240 S CA -0.538 57.622 58.200 -0.066 0.000 1.030 240 S CB 1.769 64.937 63.200 -0.053 0.000 1.031 240 S HN 0.304 nan 8.310 nan 0.000 0.483 241 L N 3.992 125.189 121.223 -0.043 0.000 2.426 241 L HA 0.375 4.715 4.340 0.001 0.000 0.271 241 L C -0.474 176.391 176.870 -0.009 0.000 1.169 241 L CA 0.247 55.070 54.840 -0.028 0.000 0.836 241 L CB 0.634 42.645 42.059 -0.079 0.000 1.112 241 L HN 0.439 nan 8.230 nan 0.000 0.465 242 V N 4.123 124.052 119.914 0.024 0.000 2.546 242 V HA 0.537 4.657 4.120 0.001 0.000 0.284 242 V C 0.428 176.531 176.094 0.015 0.000 1.050 242 V CA 0.009 62.320 62.300 0.018 0.000 0.981 242 V CB 1.212 33.059 31.823 0.041 0.000 0.990 242 V HN 1.009 nan 8.190 nan 0.000 0.474 243 T N 1.695 116.249 114.554 0.001 0.000 2.901 243 T HA 0.901 5.251 4.350 0.001 0.000 0.293 243 T C -0.232 174.466 174.700 -0.003 0.000 1.084 243 T CA -0.209 61.891 62.100 -0.001 0.000 1.008 243 T CB 2.170 71.029 68.868 -0.015 0.000 1.170 243 T HN 0.999 nan 8.240 nan 0.000 0.509 244 G N 0.000 108.799 108.800 -0.002 0.000 5.446 244 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 244 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 244 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 244 G HN 0.000 nan 8.290 nan 0.000 0.925