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 6lpr_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 -0.026 0.000 1.280 15 N CA 0.000 53.041 53.050 -0.015 0.000 0.885 15 N CB 0.000 38.475 38.487 -0.020 0.000 1.341 16 I N 2.247 122.800 120.570 -0.028 0.000 2.301 16 I HA 0.406 4.577 4.170 0.001 0.000 0.292 16 I C 0.060 176.141 176.117 -0.060 0.000 1.046 16 I CA -0.538 60.725 61.300 -0.060 0.000 1.282 16 I CB 0.406 38.395 38.000 -0.018 0.000 1.409 16 I HN 0.161 nan 8.210 nan 0.000 0.484 17 V N 4.789 124.655 119.914 -0.080 0.000 2.735 17 V HA 0.598 4.719 4.120 0.001 0.000 0.310 17 V C 0.698 176.735 176.094 -0.095 0.000 1.061 17 V CA -0.944 61.334 62.300 -0.037 0.000 0.913 17 V CB 2.152 34.004 31.823 0.049 0.000 1.005 17 V HN 0.880 nan 8.190 nan 0.000 0.428 18 G N 1.762 110.509 108.800 -0.088 0.000 2.305 18 G HA2 0.504 4.464 3.960 0.001 0.000 0.243 18 G HA3 0.504 4.464 3.960 0.001 0.000 0.243 18 G C 0.443 175.260 174.900 -0.138 0.000 1.288 18 G CA 0.930 45.905 45.100 -0.208 0.000 0.901 18 G HN 1.732 nan 8.290 nan 0.000 0.516 30 E N 2.411 122.610 120.200 -0.002 0.000 2.366 30 E HA 0.492 4.843 4.350 0.001 0.000 0.266 30 E C -1.792 174.866 176.600 0.097 0.000 1.051 30 E CA -0.376 56.030 56.400 0.010 0.000 0.884 30 E CB 1.118 30.809 29.700 -0.016 0.000 1.006 30 E HN 0.567 nan 8.360 nan 0.000 0.417 31 Y N -0.105 120.182 120.300 -0.023 0.000 2.597 31 Y HA 0.541 5.091 4.550 -0.000 0.000 0.340 31 Y C -1.153 174.780 175.900 0.055 0.000 1.097 31 Y CA -1.114 57.000 58.100 0.023 0.000 1.037 31 Y CB 0.985 39.474 38.460 0.049 0.000 1.305 31 Y HN 0.395 nan 8.280 nan 0.000 0.463 32 S N 1.791 117.527 115.700 0.060 0.000 2.578 32 S HA 0.813 5.284 4.470 0.001 0.000 0.301 32 S C -1.177 173.487 174.600 0.106 0.000 1.091 32 S CA -0.672 57.511 58.200 -0.029 0.000 1.032 32 S CB 1.641 64.845 63.200 0.007 0.000 1.064 32 S HN 0.558 nan 8.310 nan 0.000 0.508 33 I N 2.269 122.853 120.570 0.023 0.000 2.362 33 I HA 0.414 4.585 4.170 0.001 0.000 0.289 33 I C -0.100 176.024 176.117 0.011 0.000 0.994 33 I CA -0.271 61.074 61.300 0.074 0.000 1.158 33 I CB 0.688 38.673 38.000 -0.023 0.000 1.315 33 I HN 0.682 nan 8.210 nan 0.000 0.451 34 N N 4.726 123.445 118.700 0.031 0.000 2.716 34 N HA -0.255 4.485 4.740 0.001 0.000 0.250 34 N C 0.005 175.515 175.510 0.000 0.000 1.033 34 N CA 0.760 53.813 53.050 0.005 0.000 0.727 34 N CB -1.177 37.294 38.487 -0.026 0.000 0.950 34 N HN 0.803 nan 8.380 nan 0.000 0.541 40 S N 0.300 115.960 115.700 -0.068 0.000 2.593 40 S HA 0.635 5.105 4.470 0.001 0.000 0.269 40 S C -0.379 174.142 174.600 -0.131 0.000 1.334 40 S CA 0.134 58.279 58.200 -0.092 0.000 1.015 40 S CB 0.422 63.557 63.200 -0.109 0.000 0.912 40 S HN 0.428 nan 8.310 nan 0.000 0.541 41 L N 1.057 122.189 121.223 -0.153 0.000 2.362 41 L HA 0.639 4.979 4.340 0.001 0.000 0.271 41 L C -0.563 176.136 176.870 -0.286 0.000 1.002 41 L CA -0.618 54.090 54.840 -0.220 0.000 0.818 41 L CB 1.785 43.762 42.059 -0.137 0.000 1.298 41 L HN 0.648 nan 8.230 nan 0.000 0.420 42 c N -0.136 118.164 118.600 -0.501 0.000 3.318 42 c HA 0.709 5.280 4.570 0.001 0.000 0.329 42 c C -0.228 173.698 174.090 -0.272 0.000 1.449 42 c CA -0.436 55.653 56.329 -0.400 0.000 1.397 42 c CB 2.661 44.937 42.510 -0.391 0.000 1.810 42 c HN 0.833 nan 8.230 nan 0.000 0.449 43 S N 0.127 115.835 115.700 0.013 0.000 2.532 43 S HA 0.603 5.073 4.470 0.001 0.000 0.301 43 S C -0.754 173.976 174.600 0.217 0.000 1.083 43 S CA -0.473 57.785 58.200 0.097 0.000 1.025 43 S CB 1.536 64.746 63.200 0.016 0.000 1.056 43 S HN 0.511 nan 8.310 nan 0.000 0.494 44 V N 2.800 122.707 119.914 -0.012 0.000 2.637 44 V HA 0.286 4.407 4.120 0.001 0.000 0.296 44 V C 1.390 177.331 176.094 -0.255 0.000 1.046 44 V CA 0.622 62.689 62.300 -0.389 0.000 1.066 44 V CB 0.852 32.251 31.823 -0.708 0.000 0.968 44 V HN 1.120 nan 8.190 nan 0.000 0.483 45 G N 3.826 112.517 108.800 -0.182 0.000 2.670 45 G HA2 0.199 4.159 3.960 0.001 0.000 0.219 45 G HA3 0.199 4.159 3.960 0.001 0.000 0.219 45 G C -0.287 174.132 174.900 -0.802 0.000 1.342 45 G CA 0.212 45.101 45.100 -0.352 0.000 0.902 45 G HN 0.472 nan 8.290 nan 0.000 0.553 46 F N -0.061 119.960 119.950 0.118 0.000 2.591 46 F HA 0.565 5.093 4.527 0.001 0.000 0.309 46 F C 0.282 176.154 175.800 0.122 0.000 1.098 46 F CA -0.864 57.191 58.000 0.092 0.000 0.937 46 F CB 2.155 41.206 39.000 0.085 0.000 1.250 46 F HN 0.027 nan 8.300 nan 0.000 0.447 47 S N 0.691 116.553 115.700 0.270 0.000 2.608 47 S HA 0.331 4.802 4.470 0.001 0.000 0.261 47 S C 1.233 175.939 174.600 0.176 0.000 1.314 47 S CA 0.013 58.333 58.200 0.199 0.000 0.992 47 S CB 1.078 64.351 63.200 0.121 0.000 0.935 47 S HN 0.818 nan 8.310 nan 0.000 0.564 48 A N 1.134 123.957 122.820 0.006 0.000 2.285 48 A HA -0.014 4.306 4.320 0.001 0.000 0.214 48 A C 0.962 178.561 177.584 0.026 0.000 1.188 48 A CA 0.910 52.955 52.037 0.012 0.000 0.707 48 A CB -0.955 18.053 19.000 0.014 0.000 0.771 48 A HN 0.657 nan 8.150 nan 0.000 0.488 49 T N 1.324 115.901 114.554 0.038 0.000 2.832 49 T HA 0.361 4.711 4.350 0.001 0.000 0.296 49 T C 0.049 174.797 174.700 0.080 0.000 0.968 49 T CA -0.181 61.967 62.100 0.081 0.000 1.107 49 T CB 1.039 70.008 68.868 0.169 0.000 0.916 49 T HN 0.369 nan 8.240 nan 0.000 0.517 50 K N 1.423 121.876 120.400 0.089 0.000 2.110 50 K HA 0.710 5.031 4.320 0.001 0.000 0.263 50 K C 0.393 177.084 176.600 0.152 0.000 0.975 50 K CA -0.768 55.572 56.287 0.088 0.000 0.895 50 K CB 1.622 34.161 32.500 0.066 0.000 1.060 50 K HN 0.788 nan 8.250 nan 0.000 0.448 51 G N 1.115 110.011 108.800 0.160 0.000 2.606 51 G HA2 0.605 4.565 3.960 0.001 0.000 0.300 51 G HA3 0.605 4.565 3.960 0.001 0.000 0.300 51 G C -1.887 173.141 174.900 0.213 0.000 1.360 51 G CA -0.843 44.373 45.100 0.192 0.000 0.783 51 G HN 0.491 nan 8.290 nan 0.000 0.484 52 F N -0.564 119.424 119.950 0.064 0.000 2.599 52 F HA 0.789 5.316 4.527 -0.000 0.000 0.311 52 F C -0.300 175.528 175.800 0.048 0.000 1.076 52 F CA -1.654 56.356 58.000 0.017 0.000 0.937 52 F CB 1.409 40.358 39.000 -0.086 0.000 1.282 52 F HN 0.608 nan 8.300 nan 0.000 0.460 53 V N -0.012 120.120 119.914 0.364 0.000 2.644 53 V HA 0.891 5.012 4.120 0.001 0.000 0.295 53 V C -0.210 176.094 176.094 0.351 0.000 1.053 53 V CA 0.090 62.569 62.300 0.298 0.000 0.987 53 V CB 0.863 32.884 31.823 0.330 0.000 1.006 53 V HN 1.219 nan 8.190 nan 0.000 0.472 54 T N 1.443 116.155 114.554 0.264 0.000 2.645 54 T HA 0.716 5.067 4.350 0.001 0.000 0.300 54 T C -0.512 174.339 174.700 0.252 0.000 1.210 54 T CA 0.047 62.322 62.100 0.291 0.000 1.034 54 T CB 1.512 70.613 68.868 0.389 0.000 1.537 54 T HN 1.533 nan 8.240 nan 0.000 0.492 55 A N 0.103 123.044 122.820 0.201 0.000 2.354 55 A HA 0.594 4.914 4.320 0.001 0.000 0.269 55 A C 1.490 179.123 177.584 0.083 0.000 1.109 55 A CA 0.350 52.442 52.037 0.092 0.000 0.800 55 A CB 0.101 19.027 19.000 -0.122 0.000 1.045 55 A HN 1.038 nan 8.150 nan 0.000 0.489 56 G N 0.564 109.457 108.800 0.154 0.000 2.408 56 G HA2 -0.210 3.750 3.960 0.001 0.000 0.217 56 G HA3 -0.210 3.750 3.960 0.001 0.000 0.217 56 G C 1.222 176.095 174.900 -0.045 0.000 1.150 56 G CA 1.154 46.373 45.100 0.199 0.000 0.776 56 G HN 1.041 nan 8.290 nan 0.000 0.542 57 H N -0.573 118.249 119.070 -0.414 0.000 2.545 57 H HA 0.009 4.566 4.556 0.001 0.000 0.282 57 H C 1.986 177.073 175.328 -0.402 0.000 1.020 57 H CA 1.005 56.499 56.048 -0.924 0.000 1.243 57 H CB -0.833 27.934 29.762 -1.659 0.000 1.377 57 H HN 0.295 nan 8.280 nan 0.000 0.581 58 c N 1.059 119.364 118.600 -0.493 0.000 2.432 58 c HA 0.270 4.841 4.570 0.001 0.000 0.280 58 c C 1.720 175.593 174.090 -0.360 0.000 1.353 58 c CA 0.712 56.873 56.329 -0.280 0.000 1.766 58 c CB -0.738 41.785 42.510 0.023 0.000 1.924 58 c HN 0.844 nan 8.230 nan 0.000 0.509 63 V N 2.141 122.036 119.914 -0.032 0.000 2.814 63 V HA 0.170 4.291 4.120 0.001 0.000 0.307 63 V C 0.629 176.717 176.094 -0.009 0.000 1.089 63 V CA 0.683 62.988 62.300 0.008 0.000 1.212 63 V CB -0.816 31.007 31.823 0.000 0.000 0.912 63 V HN 1.135 nan 8.190 nan 0.000 0.497 64 N N 1.824 120.525 118.700 0.001 0.000 2.695 64 N HA -0.131 4.610 4.740 0.001 0.000 0.281 64 N C -0.709 174.807 175.510 0.011 0.000 1.648 64 N CA 0.510 53.555 53.050 -0.009 0.000 1.250 64 N CB -0.405 38.069 38.487 -0.023 0.000 0.876 64 N HN 0.801 nan 8.380 nan 0.000 0.473 65 T N 0.848 115.458 114.554 0.093 0.000 2.879 65 T HA 0.713 5.063 4.350 0.001 0.000 0.290 65 T C -0.226 174.587 174.700 0.188 0.000 0.993 65 T CA -0.433 61.734 62.100 0.112 0.000 0.975 65 T CB 1.697 70.602 68.868 0.061 0.000 0.981 65 T HN 0.604 nan 8.240 nan 0.000 0.439 66 A N 3.928 126.874 122.820 0.209 0.000 2.305 66 A HA 0.869 5.190 4.320 0.001 0.000 0.322 66 A C 0.115 177.830 177.584 0.219 0.000 1.187 66 A CA -0.681 51.545 52.037 0.315 0.000 0.825 66 A CB 0.805 19.934 19.000 0.215 0.000 1.164 66 A HN 0.826 nan 8.150 nan 0.000 0.498 81 G N 3.959 112.786 108.800 0.044 0.000 2.295 81 G HA2 0.035 3.995 3.960 0.001 0.000 0.287 81 G HA3 0.035 3.995 3.960 0.001 0.000 0.287 81 G C 1.056 175.972 174.900 0.027 0.000 1.055 81 G CA 0.788 45.904 45.100 0.028 0.000 0.922 81 G HN 2.039 nan 8.290 nan 0.000 0.503 82 G N -2.165 106.655 108.800 0.033 0.000 2.189 82 G HA2 0.149 4.109 3.960 0.001 0.000 0.267 82 G HA3 0.149 4.109 3.960 0.001 0.000 0.267 82 G C 0.687 175.607 174.900 0.033 0.000 0.975 82 G CA 1.392 46.510 45.100 0.030 0.000 0.644 82 G HN 2.391 nan 8.290 nan 0.000 0.537 83 A N -0.216 122.627 122.820 0.038 0.000 2.317 83 A HA 0.779 5.099 4.320 0.001 0.000 0.327 83 A C 0.360 177.972 177.584 0.047 0.000 1.178 83 A CA -0.177 51.882 52.037 0.035 0.000 0.817 83 A CB 1.733 20.750 19.000 0.029 0.000 1.189 83 A HN 1.093 nan 8.150 nan 0.000 0.489 84 V N 3.326 123.265 119.914 0.041 0.000 2.529 84 V HA 0.114 4.234 4.120 0.001 0.000 0.292 84 V C 1.409 177.526 176.094 0.040 0.000 1.028 84 V CA 0.982 63.309 62.300 0.044 0.000 1.074 84 V CB 0.847 32.688 31.823 0.030 0.000 0.958 84 V HN 1.049 nan 8.190 nan 0.000 0.481 85 V N 2.043 121.987 119.914 0.051 0.000 3.635 85 V HA 0.807 4.928 4.120 0.001 0.000 0.266 85 V C 0.698 176.796 176.094 0.006 0.000 1.316 85 V CA 0.974 63.300 62.300 0.043 0.000 1.060 85 V CB 0.121 31.989 31.823 0.074 0.000 0.820 85 V HN 1.106 nan 8.190 nan 0.000 0.447 86 G N 0.289 109.079 108.800 -0.017 0.000 2.336 86 G HA2 0.504 4.465 3.960 0.001 0.000 0.286 86 G HA3 0.504 4.465 3.960 0.001 0.000 0.286 86 G C -0.672 174.166 174.900 -0.103 0.000 1.269 86 G CA 0.327 45.372 45.100 -0.091 0.000 0.873 86 G HN 1.035 nan 8.290 nan 0.000 0.494 87 T N -2.370 112.070 114.554 -0.190 0.000 2.864 87 T HA 0.658 5.008 4.350 0.001 0.000 0.299 87 T C -1.017 173.512 174.700 -0.285 0.000 1.166 87 T CA -0.713 61.318 62.100 -0.115 0.000 1.007 87 T CB 1.786 70.611 68.868 -0.072 0.000 1.219 87 T HN 0.630 nan 8.240 nan 0.000 0.506 88 F N 1.524 121.296 119.950 -0.296 0.000 2.543 88 F HA 0.483 5.009 4.527 -0.000 0.000 0.375 88 F C 1.525 177.039 175.800 -0.476 0.000 1.075 88 F CA 0.015 57.789 58.000 -0.377 0.000 1.225 88 F CB 0.664 39.531 39.000 -0.223 0.000 1.099 88 F HN 0.924 nan 8.300 nan 0.000 0.561 89 A N 3.282 125.656 122.820 -0.743 0.000 1.997 89 A HA 0.667 4.987 4.320 0.001 0.000 0.212 89 A C 0.721 178.011 177.584 -0.490 0.000 1.178 89 A CA 0.890 52.466 52.037 -0.768 0.000 0.698 89 A CB -0.059 17.982 19.000 -1.598 0.000 0.842 89 A HN 0.798 nan 8.150 nan 0.000 0.458 90 A N -0.914 121.600 122.820 -0.510 0.000 2.608 90 A HA 0.733 5.053 4.320 0.001 0.000 0.292 90 A C -0.755 176.806 177.584 -0.038 0.000 1.066 90 A CA -0.396 51.528 52.037 -0.190 0.000 0.676 90 A CB 1.016 19.889 19.000 -0.211 0.000 1.277 90 A HN 0.891 nan 8.150 nan 0.000 0.413 100 G N 0.395 109.090 108.800 -0.175 0.000 4.890 100 G HA2 -0.190 3.770 3.960 0.001 0.000 0.221 100 G HA3 -0.190 3.770 3.960 0.001 0.000 0.221 100 G C 0.105 174.997 174.900 -0.014 0.000 1.472 100 G CA 0.513 45.570 45.100 -0.071 0.000 0.962 100 G HN 0.891 nan 8.290 nan 0.000 0.671 101 N N 1.119 119.850 118.700 0.051 0.000 2.619 101 N HA 0.590 5.330 4.740 0.001 0.000 0.294 101 N C -1.584 174.093 175.510 0.279 0.000 1.279 101 N CA -0.257 52.871 53.050 0.130 0.000 0.867 101 N CB 1.645 40.212 38.487 0.132 0.000 1.329 101 N HN 0.329 nan 8.380 nan 0.000 0.557 102 D N 0.325 120.927 120.400 0.336 0.000 2.517 102 D HA 0.196 4.836 4.640 0.001 0.000 0.263 102 D C -1.040 175.479 176.300 0.365 0.000 1.233 102 D CA -0.340 53.955 54.000 0.491 0.000 0.849 102 D CB 0.409 41.560 40.800 0.585 0.000 1.261 102 D HN 0.553 nan 8.370 nan 0.000 0.516 103 R N 0.459 121.169 120.500 0.351 0.000 2.774 103 R HA 0.964 5.305 4.340 0.001 0.000 0.272 103 R C -1.470 175.049 176.300 0.365 0.000 1.000 103 R CA -1.137 55.170 56.100 0.344 0.000 0.906 103 R CB 1.657 32.167 30.300 0.351 0.000 1.227 103 R HN 0.077 nan 8.270 nan 0.000 0.468 104 A N 1.162 124.181 122.820 0.332 0.000 2.566 104 A HA 0.666 4.986 4.320 0.001 0.000 0.290 104 A C -2.227 175.421 177.584 0.108 0.000 1.071 104 A CA -0.727 51.438 52.037 0.213 0.000 0.658 104 A CB 1.584 20.740 19.000 0.261 0.000 1.285 104 A HN 0.852 nan 8.150 nan 0.000 0.427 105 W N 0.624 121.698 121.300 -0.377 0.000 3.138 105 W HA 0.672 5.333 4.660 0.002 0.000 0.331 105 W C -2.416 173.670 176.519 -0.722 0.000 1.166 105 W CA -0.968 56.079 57.345 -0.497 0.000 1.212 105 W CB 0.821 30.048 29.460 -0.389 0.000 1.399 105 W HN 0.573 nan 8.180 nan 0.000 0.514 106 V N 3.749 123.055 119.914 -1.014 0.000 2.417 106 V HA 0.296 4.417 4.120 0.001 0.000 0.291 106 V C 0.419 175.996 176.094 -0.862 0.000 1.024 106 V CA -0.558 60.995 62.300 -1.246 0.000 0.861 106 V CB 1.480 32.248 31.823 -1.759 0.000 0.985 106 V HN 0.532 nan 8.190 nan 0.000 0.436 107 S N 6.209 121.413 115.700 -0.827 0.000 2.499 107 S HA 0.752 5.222 4.470 0.001 0.000 0.279 107 S C -0.504 173.948 174.600 -0.248 0.000 1.219 107 S CA -0.683 57.259 58.200 -0.430 0.000 1.062 107 S CB 0.936 63.909 63.200 -0.379 0.000 0.978 107 S HN 0.478 nan 8.310 nan 0.000 0.489 108 L N 2.246 123.412 121.223 -0.095 0.000 2.400 108 L HA 0.538 4.878 4.340 0.001 0.000 0.264 108 L C 1.100 177.958 176.870 -0.019 0.000 1.061 108 L CA -1.018 53.791 54.840 -0.052 0.000 0.799 108 L CB 1.251 43.321 42.059 0.019 0.000 1.240 108 L HN 0.860 nan 8.230 nan 0.000 0.461 109 T N -3.012 111.536 114.554 -0.010 0.000 2.868 109 T HA 0.034 4.384 4.350 0.001 0.000 0.292 109 T C 1.051 175.758 174.700 0.011 0.000 1.028 109 T CA -0.465 61.634 62.100 -0.001 0.000 1.059 109 T CB 1.340 70.208 68.868 -0.000 0.000 0.991 109 T HN 0.528 nan 8.240 nan 0.000 0.531 110 S N 0.852 116.559 115.700 0.011 0.000 2.440 110 S HA -0.052 4.419 4.470 0.001 0.000 0.238 110 S C 2.194 176.801 174.600 0.013 0.000 1.010 110 S CA 0.920 59.128 58.200 0.014 0.000 0.972 110 S CB -0.992 62.214 63.200 0.009 0.000 0.774 110 S HN 0.888 nan 8.310 nan 0.000 0.501 111 A N 0.538 123.365 122.820 0.011 0.000 2.168 111 A HA 0.084 4.405 4.320 0.001 0.000 0.215 111 A C 0.984 178.576 177.584 0.013 0.000 1.152 111 A CA 0.403 52.447 52.037 0.010 0.000 0.716 111 A CB -0.046 18.960 19.000 0.010 0.000 0.794 111 A HN 0.426 nan 8.150 nan 0.000 0.465 112 Q N 0.379 120.190 119.800 0.019 0.000 2.354 112 Q HA 0.311 4.651 4.340 0.001 0.000 0.244 112 Q C -0.748 175.263 176.000 0.019 0.000 0.969 112 Q CA 0.363 56.180 55.803 0.023 0.000 0.885 112 Q CB 0.375 29.136 28.738 0.039 0.000 1.241 112 Q HN 0.191 nan 8.270 nan 0.000 0.461 113 T N 2.497 117.058 114.554 0.012 0.000 2.770 113 T HA 0.452 4.803 4.350 0.001 0.000 0.297 113 T C 0.318 175.019 174.700 0.003 0.000 0.997 113 T CA -0.546 61.556 62.100 0.002 0.000 0.949 113 T CB 0.268 69.129 68.868 -0.012 0.000 0.941 113 T HN 0.247 nan 8.240 nan 0.000 0.457 114 L N 4.497 125.726 121.223 0.011 0.000 2.349 114 L HA 0.535 4.875 4.340 0.001 0.000 0.275 114 L C -0.264 176.604 176.870 -0.003 0.000 1.115 114 L CA -0.577 54.275 54.840 0.019 0.000 0.820 114 L CB 0.556 42.637 42.059 0.037 0.000 1.135 114 L HN 0.407 nan 8.230 nan 0.000 0.445 115 L N 4.843 126.061 121.223 -0.008 0.000 2.370 115 L HA 0.455 4.795 4.340 0.001 0.000 0.266 115 L C -2.104 174.766 176.870 -0.001 0.000 1.002 115 L CA -1.542 53.277 54.840 -0.036 0.000 0.818 115 L CB 2.581 44.584 42.059 -0.094 0.000 1.325 115 L HN 0.384 nan 8.230 nan 0.000 0.418 116 P HA 0.203 nan 4.420 nan 0.000 0.220 116 P C -0.792 176.533 177.300 0.042 0.000 1.778 116 P CA -0.015 63.104 63.100 0.032 0.000 0.912 116 P CB -0.020 31.684 31.700 0.008 0.000 1.861 117 R N -0.685 119.845 120.500 0.050 0.000 2.774 117 R HA 0.669 5.010 4.340 0.001 0.000 0.272 117 R C -1.151 175.231 176.300 0.136 0.000 1.000 117 R CA -1.107 55.039 56.100 0.077 0.000 0.906 117 R CB 2.390 32.661 30.300 -0.048 0.000 1.227 117 R HN -0.142 nan 8.270 nan 0.000 0.468 118 V N 1.288 121.310 119.914 0.179 0.000 2.540 118 V HA 0.503 4.623 4.120 0.001 0.000 0.302 118 V C -0.049 176.123 176.094 0.129 0.000 1.035 118 V CA -0.933 61.446 62.300 0.131 0.000 0.873 118 V CB 1.745 33.660 31.823 0.154 0.000 0.992 118 V HN 0.956 nan 8.190 nan 0.000 0.428 119 A N 3.566 126.426 122.820 0.067 0.000 2.462 119 A HA 0.555 4.876 4.320 0.001 0.000 0.243 119 A C 0.846 178.309 177.584 -0.202 0.000 1.076 119 A CA 0.915 52.910 52.037 -0.070 0.000 0.773 119 A CB 0.275 19.237 19.000 -0.063 0.000 1.010 119 A HN 1.403 nan 8.150 nan 0.000 0.493 120 S N -0.106 115.226 115.700 -0.614 0.000 3.060 120 S HA -0.148 4.322 4.470 0.001 0.000 0.443 120 S C -0.254 173.731 174.600 -1.024 0.000 3.093 120 S CA 1.483 59.288 58.200 -0.658 0.000 3.225 120 S CB -0.588 62.420 63.200 -0.320 0.000 0.362 120 S HN 0.963 nan 8.310 nan 0.000 1.415 121 F N -0.952 118.924 119.950 -0.124 0.000 2.613 121 F HA 0.613 5.140 4.527 -0.000 0.000 0.310 121 F C -0.082 175.653 175.800 -0.109 0.000 1.085 121 F CA -0.808 57.123 58.000 -0.115 0.000 0.945 121 F CB 1.863 40.824 39.000 -0.065 0.000 1.298 121 F HN 0.356 nan 8.300 nan 0.000 0.455 122 V N 1.067 121.054 119.914 0.120 0.000 2.459 122 V HA 0.422 4.543 4.120 0.001 0.000 0.295 122 V C -0.257 175.911 176.094 0.122 0.000 1.029 122 V CA -0.796 61.555 62.300 0.085 0.000 0.874 122 V CB 1.677 33.551 31.823 0.086 0.000 0.985 122 V HN 0.788 nan 8.190 nan 0.000 0.438 123 T N 4.369 118.977 114.554 0.090 0.000 2.814 123 T HA 0.301 4.652 4.350 0.001 0.000 0.297 123 T C 0.071 174.816 174.700 0.075 0.000 0.956 123 T CA -0.164 61.976 62.100 0.068 0.000 1.123 123 T CB 1.011 69.901 68.868 0.037 0.000 0.902 123 T HN 0.394 nan 8.240 nan 0.000 0.528 124 V N 5.717 125.679 119.914 0.081 0.000 2.455 124 V HA 0.216 4.337 4.120 0.001 0.000 0.273 124 V C 1.364 177.470 176.094 0.019 0.000 1.045 124 V CA -0.183 62.157 62.300 0.067 0.000 0.976 124 V CB 0.888 32.769 31.823 0.098 0.000 0.993 124 V HN 0.791 nan 8.190 nan 0.000 0.475 125 R N 2.826 123.329 120.500 0.004 0.000 2.307 125 R HA 0.411 4.751 4.340 0.001 0.000 0.200 125 R C 0.702 176.986 176.300 -0.026 0.000 0.893 125 R CA 0.720 56.816 56.100 -0.006 0.000 1.042 125 R CB 1.334 31.637 30.300 0.004 0.000 1.059 125 R HN 0.905 nan 8.270 nan 0.000 0.530 126 G N -0.400 108.369 108.800 -0.051 0.000 2.333 126 G HA2 -0.017 3.944 3.960 0.001 0.000 0.288 126 G HA3 -0.017 3.944 3.960 0.001 0.000 0.288 126 G C -1.113 173.725 174.900 -0.104 0.000 1.286 126 G CA -0.051 45.009 45.100 -0.068 0.000 0.865 126 G HN -0.010 nan 8.290 nan 0.000 0.506 127 S N -0.677 114.971 115.700 -0.087 0.000 2.740 127 S HA 0.452 4.922 4.470 0.001 0.000 0.244 127 S C 0.086 174.661 174.600 -0.041 0.000 1.101 127 S CA 0.198 58.343 58.200 -0.093 0.000 1.123 127 S CB 0.441 63.565 63.200 -0.126 0.000 1.012 127 S HN 0.768 nan 8.310 nan 0.000 0.491 128 T N 2.815 117.355 114.554 -0.022 0.000 2.888 128 T HA 0.145 4.496 4.350 0.001 0.000 0.301 128 T C 0.024 174.735 174.700 0.018 0.000 1.001 128 T CA 0.155 62.254 62.100 -0.000 0.000 1.147 128 T CB 0.661 69.533 68.868 0.007 0.000 0.931 128 T HN 0.602 nan 8.240 nan 0.000 0.541 129 E N 1.819 122.036 120.200 0.029 0.000 2.259 129 E HA 0.447 4.798 4.350 0.001 0.000 0.281 129 E C -0.041 176.597 176.600 0.064 0.000 1.037 129 E CA -0.733 55.702 56.400 0.058 0.000 0.854 129 E CB 0.531 30.264 29.700 0.055 0.000 1.051 129 E HN 0.735 nan 8.360 nan 0.000 0.409 130 A N 3.379 126.254 122.820 0.092 0.000 2.304 130 A HA 0.624 4.944 4.320 0.001 0.000 0.271 130 A C -0.080 177.553 177.584 0.083 0.000 1.091 130 A CA 0.049 52.138 52.037 0.087 0.000 0.812 130 A CB 0.957 20.022 19.000 0.109 0.000 1.056 130 A HN 0.764 nan 8.150 nan 0.000 0.489 131 A N 0.328 123.187 122.820 0.064 0.000 2.242 131 A HA 0.602 4.923 4.320 0.001 0.000 0.304 131 A C 0.162 177.778 177.584 0.053 0.000 1.100 131 A CA -0.471 51.594 52.037 0.048 0.000 0.860 131 A CB 0.020 19.041 19.000 0.035 0.000 1.168 131 A HN 1.074 nan 8.150 nan 0.000 0.503 132 V N 0.398 120.333 119.914 0.035 0.000 2.673 132 V HA 0.408 4.528 4.120 0.001 0.000 0.303 132 V C 1.604 177.723 176.094 0.042 0.000 1.046 132 V CA 1.852 64.172 62.300 0.034 0.000 1.126 132 V CB 0.238 32.069 31.823 0.014 0.000 0.934 132 V HN 1.942 nan 8.190 nan 0.000 0.487 133 G N 3.286 112.118 108.800 0.052 0.000 2.241 133 G HA2 -0.132 3.828 3.960 0.001 0.000 0.244 133 G HA3 -0.132 3.828 3.960 0.001 0.000 0.244 133 G C 0.471 175.408 174.900 0.063 0.000 0.998 133 G CA 0.229 45.360 45.100 0.051 0.000 0.621 133 G HN 1.507 nan 8.290 nan 0.000 0.519 134 A N 0.424 123.289 122.820 0.075 0.000 2.366 134 A HA 0.820 5.141 4.320 0.001 0.000 0.249 134 A C 0.947 178.588 177.584 0.096 0.000 1.084 134 A CA 1.079 53.164 52.037 0.079 0.000 0.794 134 A CB 0.444 19.496 19.000 0.087 0.000 1.034 134 A HN 2.095 nan 8.150 nan 0.000 0.491 135 A N 0.327 123.197 122.820 0.082 0.000 2.340 135 A HA 0.590 4.910 4.320 0.001 0.000 0.268 135 A C -0.080 177.562 177.584 0.097 0.000 1.100 135 A CA -0.107 51.978 52.037 0.081 0.000 0.803 135 A CB 0.548 19.583 19.000 0.058 0.000 1.043 135 A HN 2.044 nan 8.150 nan 0.000 0.488 136 V N 1.363 121.336 119.914 0.098 0.000 3.178 136 V HA 0.574 4.694 4.120 0.001 0.000 0.302 136 V C -0.847 175.215 176.094 -0.054 0.000 1.262 136 V CA -0.526 61.831 62.300 0.094 0.000 1.030 136 V CB 1.835 33.804 31.823 0.244 0.000 1.074 136 V HN 1.213 nan 8.190 nan 0.000 0.438 137 c N 3.777 122.266 118.600 -0.186 0.000 2.719 137 c HA 0.969 5.540 4.570 0.001 0.000 0.327 137 c C -0.325 173.344 174.090 -0.702 0.000 1.238 137 c CA -0.825 55.179 56.329 -0.541 0.000 1.727 137 c CB 1.820 43.844 42.510 -0.810 0.000 2.256 137 c HN 1.087 nan 8.230 nan 0.000 0.489 138 R N 0.300 120.209 120.500 -0.985 0.000 2.771 138 R HA 0.834 5.174 4.340 0.001 0.000 0.274 138 R C -1.141 174.788 176.300 -0.618 0.000 0.987 138 R CA -0.243 55.253 56.100 -1.006 0.000 0.908 138 R CB 1.580 30.786 30.300 -1.823 0.000 1.213 138 R HN 0.621 nan 8.270 nan 0.000 0.468 139 S N 0.201 115.701 115.700 -0.333 0.000 2.538 139 S HA 0.888 5.358 4.470 0.001 0.000 0.288 139 S C -0.929 173.605 174.600 -0.111 0.000 1.108 139 S CA -0.116 58.020 58.200 -0.106 0.000 0.971 139 S CB 1.725 64.973 63.200 0.080 0.000 1.041 139 S HN 1.030 nan 8.310 nan 0.000 0.483 140 G N 2.375 111.132 108.800 -0.072 0.000 2.623 140 G HA2 0.428 4.388 3.960 0.001 0.000 0.290 140 G HA3 0.428 4.388 3.960 0.001 0.000 0.290 140 G C -0.138 174.739 174.900 -0.039 0.000 1.437 140 G CA -0.692 44.377 45.100 -0.052 0.000 0.798 140 G HN 0.729 nan 8.290 nan 0.000 0.488 141 R N -1.029 119.451 120.500 -0.033 0.000 2.237 141 R HA 0.131 4.471 4.340 0.001 0.000 0.219 141 R C 1.471 177.753 176.300 -0.030 0.000 1.080 141 R CA 2.282 58.362 56.100 -0.033 0.000 0.995 141 R CB -0.794 29.485 30.300 -0.036 0.000 0.875 141 R HN 0.360 nan 8.270 nan 0.000 0.462 142 T N -0.399 114.139 114.554 -0.027 0.000 2.980 142 T HA 0.069 4.419 4.350 0.001 0.000 0.239 142 T C 0.760 175.446 174.700 -0.023 0.000 1.011 142 T CA 1.099 63.185 62.100 -0.023 0.000 1.171 142 T CB -0.060 68.799 68.868 -0.016 0.000 0.873 142 T HN 0.569 nan 8.240 nan 0.000 0.431 157 Y N 2.388 122.616 120.300 -0.119 0.000 2.353 157 Y HA 0.693 5.244 4.550 0.000 0.000 0.340 157 Y C -0.356 175.462 175.900 -0.137 0.000 0.972 157 Y CA -0.469 57.546 58.100 -0.142 0.000 1.157 157 Y CB 1.184 39.570 38.460 -0.123 0.000 1.157 157 Y HN 0.299 nan 8.280 nan 0.000 0.495 158 Q N 5.209 124.723 119.800 -0.476 0.000 2.394 158 Q HA 0.536 4.877 4.340 0.001 0.000 0.273 158 Q C -1.167 174.543 176.000 -0.483 0.000 1.089 158 Q CA -0.595 54.998 55.803 -0.349 0.000 0.812 158 Q CB 2.330 30.918 28.738 -0.249 0.000 1.353 158 Q HN 0.736 nan 8.270 nan 0.000 0.438 159 c N -0.079 118.347 118.600 -0.290 0.000 2.719 159 c HA 1.038 5.609 4.570 0.001 0.000 0.327 159 c C 0.767 174.795 174.090 -0.103 0.000 1.238 159 c CA -0.221 55.966 56.329 -0.236 0.000 1.727 159 c CB 1.763 44.182 42.510 -0.150 0.000 2.256 159 c HN 1.045 nan 8.230 nan 0.000 0.489 160 G N 0.412 109.193 108.800 -0.033 0.000 2.450 160 G HA2 0.703 4.664 3.960 0.001 0.000 0.273 160 G HA3 0.703 4.664 3.960 0.001 0.000 0.273 160 G C -0.962 173.994 174.900 0.093 0.000 1.221 160 G CA 0.439 45.565 45.100 0.042 0.000 0.900 160 G HN 1.036 nan 8.290 nan 0.000 0.483 161 T N -1.854 112.779 114.554 0.131 0.000 2.901 161 T HA 0.716 5.066 4.350 0.001 0.000 0.293 161 T C -0.367 174.445 174.700 0.187 0.000 1.084 161 T CA -0.667 61.518 62.100 0.140 0.000 1.008 161 T CB 1.650 70.573 68.868 0.091 0.000 1.170 161 T HN 0.590 nan 8.240 nan 0.000 0.509 162 I N 2.608 123.287 120.570 0.182 0.000 2.496 162 I HA 0.224 4.394 4.170 0.001 0.000 0.285 162 I C 1.604 177.773 176.117 0.087 0.000 1.080 162 I CA -0.278 61.121 61.300 0.164 0.000 1.404 162 I CB 1.542 39.640 38.000 0.164 0.000 1.403 162 I HN 1.058 nan 8.210 nan 0.000 0.539 163 T N 1.608 116.193 114.554 0.052 0.000 2.971 163 T HA 0.564 4.915 4.350 0.001 0.000 0.252 163 T C 0.276 174.973 174.700 -0.005 0.000 1.022 163 T CA -0.005 62.111 62.100 0.028 0.000 0.980 163 T CB 0.627 69.517 68.868 0.036 0.000 1.044 163 T HN 0.689 nan 8.240 nan 0.000 0.501 164 A N 0.337 123.135 122.820 -0.037 0.000 2.599 164 A HA 0.683 5.003 4.320 0.001 0.000 0.294 164 A C -1.605 175.908 177.584 -0.117 0.000 1.055 164 A CA -1.058 50.942 52.037 -0.062 0.000 0.683 164 A CB 1.317 20.282 19.000 -0.059 0.000 1.278 164 A HN 0.160 nan 8.150 nan 0.000 0.412 165 K N 0.440 120.774 120.400 -0.110 0.000 2.352 165 K HA 0.531 4.852 4.320 0.001 0.000 0.240 165 K C 0.023 176.548 176.600 -0.124 0.000 1.017 165 K CA -0.854 55.346 56.287 -0.146 0.000 0.851 165 K CB 1.644 34.084 32.500 -0.101 0.000 1.261 165 K HN 0.909 nan 8.250 nan 0.000 0.451 166 N N 0.563 119.181 118.700 -0.136 0.000 2.740 166 N HA -0.171 4.569 4.740 0.001 0.000 0.248 166 N C -1.070 174.376 175.510 -0.106 0.000 1.062 166 N CA -0.200 52.785 53.050 -0.107 0.000 0.704 166 N CB -0.446 37.995 38.487 -0.077 0.000 0.968 166 N HN 0.153 nan 8.380 nan 0.000 0.547 167 V N 0.894 120.729 119.914 -0.132 0.000 2.686 167 V HA 0.288 4.408 4.120 0.001 0.000 0.295 167 V C 0.891 176.909 176.094 -0.127 0.000 1.057 167 V CA 0.011 62.238 62.300 -0.121 0.000 1.012 167 V CB 1.779 33.524 31.823 -0.130 0.000 1.006 167 V HN 0.133 nan 8.190 nan 0.000 0.477 168 T N 3.828 118.309 114.554 -0.122 0.000 2.767 168 T HA 0.644 4.994 4.350 0.001 0.000 0.284 168 T C -0.032 174.554 174.700 -0.191 0.000 0.973 168 T CA -0.188 61.824 62.100 -0.146 0.000 0.996 168 T CB 1.288 70.084 68.868 -0.120 0.000 0.927 168 T HN 0.929 nan 8.240 nan 0.000 0.456 169 A N 3.746 126.381 122.820 -0.308 0.000 2.317 169 A HA 0.611 4.931 4.320 0.001 0.000 0.327 169 A C 0.102 177.389 177.584 -0.495 0.000 1.178 169 A CA -0.867 50.891 52.037 -0.466 0.000 0.817 169 A CB 0.500 18.972 19.000 -0.880 0.000 1.189 169 A HN 0.728 nan 8.150 nan 0.000 0.489 170 N N 2.291 120.808 118.700 -0.305 0.000 2.949 170 N HA 0.243 4.984 4.740 0.001 0.000 0.243 170 N C -1.320 174.162 175.510 -0.046 0.000 1.113 170 N CA 0.184 53.136 53.050 -0.164 0.000 0.980 170 N CB 0.274 38.715 38.487 -0.076 0.000 1.256 170 N HN 0.546 nan 8.380 nan 0.000 0.508 171 Y N 0.740 121.037 120.300 -0.005 0.000 2.300 171 Y HA 0.346 4.897 4.550 0.001 0.000 0.328 171 Y C 1.339 177.243 175.900 0.007 0.000 1.270 171 Y CA -1.379 56.733 58.100 0.020 0.000 1.352 171 Y CB 0.226 38.732 38.460 0.076 0.000 1.286 171 Y HN 0.344 nan 8.280 nan 0.000 0.536 175 G N 0.473 109.251 108.800 -0.036 0.000 2.345 175 G HA2 0.479 4.440 3.960 0.001 0.000 0.310 175 G HA3 0.479 4.440 3.960 0.001 0.000 0.310 175 G C -1.177 173.653 174.900 -0.117 0.000 1.476 175 G CA -0.448 44.597 45.100 -0.092 0.000 0.978 175 G HN 0.455 nan 8.290 nan 0.000 0.656 176 A N -0.737 122.006 122.820 -0.128 0.000 2.407 176 A HA 0.662 4.983 4.320 0.001 0.000 0.248 176 A C 0.236 177.709 177.584 -0.184 0.000 1.082 176 A CA -0.014 51.925 52.037 -0.164 0.000 0.785 176 A CB 0.811 19.737 19.000 -0.123 0.000 1.020 176 A HN 1.715 nan 8.150 nan 0.000 0.489 177 V N 3.979 123.758 119.914 -0.225 0.000 2.407 177 V HA 0.408 4.529 4.120 0.001 0.000 0.291 177 V C 0.261 176.271 176.094 -0.140 0.000 1.018 177 V CA -0.521 61.691 62.300 -0.147 0.000 0.842 177 V CB 1.195 32.998 31.823 -0.033 0.000 0.996 177 V HN 1.004 nan 8.190 nan 0.000 0.426 178 R N 2.366 122.815 120.500 -0.085 0.000 2.782 178 R HA 0.678 5.018 4.340 0.001 0.000 0.258 178 R C 1.070 177.328 176.300 -0.070 0.000 1.055 178 R CA -0.165 55.885 56.100 -0.085 0.000 1.065 178 R CB 1.483 31.742 30.300 -0.067 0.000 1.172 178 R HN 1.006 nan 8.270 nan 0.000 0.510 179 G N 0.725 109.476 108.800 -0.082 0.000 2.153 179 G HA2 -0.257 3.703 3.960 0.001 0.000 0.252 179 G HA3 -0.257 3.703 3.960 0.001 0.000 0.252 179 G C 0.038 174.867 174.900 -0.119 0.000 0.994 179 G CA 0.042 45.092 45.100 -0.084 0.000 0.698 179 G HN 0.307 nan 8.290 nan 0.000 0.521 180 L N 0.401 121.537 121.223 -0.145 0.000 2.453 180 L HA 0.530 4.870 4.340 0.001 0.000 0.261 180 L C 0.900 177.557 176.870 -0.355 0.000 1.179 180 L CA -0.303 54.402 54.840 -0.224 0.000 0.813 180 L CB 0.958 42.916 42.059 -0.169 0.000 1.110 180 L HN 0.111 nan 8.230 nan 0.000 0.466 181 T N 1.278 115.435 114.554 -0.661 0.000 2.867 181 T HA 0.274 4.624 4.350 0.001 0.000 0.282 181 T C -0.467 173.756 174.700 -0.795 0.000 1.000 181 T CA -0.461 61.149 62.100 -0.817 0.000 1.042 181 T CB 1.565 69.671 68.868 -1.270 0.000 0.973 181 T HN 0.496 nan 8.240 nan 0.000 0.465 182 Q N 1.405 120.950 119.800 -0.424 0.000 2.312 182 Q HA 0.654 4.995 4.340 0.001 0.000 0.263 182 Q C -0.549 175.403 176.000 -0.080 0.000 0.995 182 Q CA -0.763 54.903 55.803 -0.228 0.000 0.853 182 Q CB 1.351 30.020 28.738 -0.116 0.000 1.300 182 Q HN 0.861 nan 8.270 nan 0.000 0.448 183 G N 2.220 111.054 108.800 0.056 0.000 2.714 183 G HA2 0.498 4.459 3.960 0.001 0.000 0.292 183 G HA3 0.498 4.459 3.960 0.001 0.000 0.292 183 G C -1.195 173.876 174.900 0.285 0.000 1.308 183 G CA -0.766 44.505 45.100 0.286 0.000 0.964 183 G HN 0.802 nan 8.290 nan 0.000 0.484 191 c N 0.757 119.355 118.600 -0.004 0.000 2.553 191 c HA 0.797 5.367 4.570 0.001 0.000 0.345 191 c C 0.678 174.768 174.090 0.001 0.000 1.369 191 c CA -0.801 55.543 56.329 0.025 0.000 2.447 191 c CB -0.039 42.478 42.510 0.012 0.000 2.358 191 c HN 0.892 nan 8.230 nan 0.000 0.676 192 R N 0.808 121.318 120.500 0.017 0.000 2.316 192 R HA 0.452 4.792 4.340 0.001 0.000 0.314 192 R C 1.249 177.549 176.300 0.001 0.000 1.069 192 R CA 1.147 57.252 56.100 0.008 0.000 0.959 192 R CB 0.530 30.827 30.300 -0.005 0.000 0.987 192 R HN 1.330 nan 8.270 nan 0.000 0.446 193 G N 2.704 111.507 108.800 0.005 0.000 2.253 193 G HA2 -0.206 3.754 3.960 0.001 0.000 0.209 193 G HA3 -0.206 3.754 3.960 0.001 0.000 0.209 193 G C 0.497 175.392 174.900 -0.008 0.000 0.997 193 G CA -0.113 44.974 45.100 -0.020 0.000 0.640 193 G HN 0.591 nan 8.290 nan 0.000 0.496 194 D N 1.298 121.712 120.400 0.023 0.000 2.347 194 D HA 0.191 4.831 4.640 0.001 0.000 0.213 194 D C 1.432 177.784 176.300 0.087 0.000 0.985 194 D CA 0.778 54.800 54.000 0.036 0.000 0.879 194 D CB 0.084 40.907 40.800 0.038 0.000 0.919 194 D HN 0.379 nan 8.370 nan 0.000 0.526 195 S N -0.697 115.069 115.700 0.110 0.000 2.558 195 S HA 0.303 4.773 4.470 0.001 0.000 0.291 195 S C 1.600 176.267 174.600 0.113 0.000 1.306 195 S CA 0.695 58.992 58.200 0.161 0.000 1.056 195 S CB 1.048 64.352 63.200 0.174 0.000 0.836 195 S HN 0.450 nan 8.310 nan 0.000 0.504 196 G N 1.788 110.684 108.800 0.160 0.000 2.253 196 G HA2 -0.204 3.756 3.960 0.001 0.000 0.251 196 G HA3 -0.204 3.756 3.960 0.001 0.000 0.251 196 G C 0.458 175.450 174.900 0.152 0.000 0.998 196 G CA 0.012 45.222 45.100 0.182 0.000 0.621 196 G HN 1.139 nan 8.290 nan 0.000 0.524 197 G N 0.259 109.130 108.800 0.119 0.000 2.634 197 G HA2 0.519 4.480 3.960 0.001 0.000 0.255 197 G HA3 0.519 4.480 3.960 0.001 0.000 0.255 197 G C 0.509 175.406 174.900 -0.005 0.000 1.205 197 G CA 0.750 45.856 45.100 0.009 0.000 0.884 197 G HN 1.089 nan 8.290 nan 0.000 0.549 198 S N -0.658 114.912 115.700 -0.215 0.000 2.549 198 S HA 0.188 4.659 4.470 0.001 0.000 0.283 198 S C -1.116 173.470 174.600 -0.024 0.000 1.320 198 S CA 0.073 58.093 58.200 -0.300 0.000 1.058 198 S CB 0.643 63.541 63.200 -0.503 0.000 0.882 198 S HN 0.455 nan 8.310 nan 0.000 0.498 199 W N 2.325 123.600 121.300 -0.041 0.000 2.471 199 W HA 0.749 5.410 4.660 0.001 0.000 0.318 199 W C -0.199 176.304 176.519 -0.026 0.000 1.034 199 W CA -0.501 56.720 57.345 -0.207 0.000 1.224 199 W CB 0.936 29.971 29.460 -0.709 0.000 1.335 199 W HN 0.551 nan 8.180 nan 0.000 0.452 200 I N 2.508 123.167 120.570 0.148 0.000 3.004 200 I HA 0.484 4.655 4.170 0.001 0.000 0.305 200 I C 0.030 176.211 176.117 0.107 0.000 1.312 200 I CA -0.650 60.753 61.300 0.170 0.000 0.992 200 I CB 2.009 40.170 38.000 0.267 0.000 1.282 200 I HN 0.352 nan 8.210 nan 0.000 0.449 201 T N 0.923 115.539 114.554 0.103 0.000 2.874 201 T HA 0.235 4.585 4.350 0.001 0.000 0.281 201 T C 1.157 175.919 174.700 0.104 0.000 0.994 201 T CA 0.064 62.218 62.100 0.090 0.000 1.015 201 T CB 1.463 70.377 68.868 0.077 0.000 1.028 201 T HN 0.720 nan 8.240 nan 0.000 0.523 202 S N 0.571 116.330 115.700 0.099 0.000 2.447 202 S HA 0.138 4.608 4.470 0.001 0.000 0.233 202 S C 1.206 175.854 174.600 0.080 0.000 1.006 202 S CA 0.061 58.325 58.200 0.107 0.000 0.957 202 S CB -0.863 62.395 63.200 0.097 0.000 0.773 202 S HN 1.135 nan 8.310 nan 0.000 0.507 208 Q N 1.409 121.227 119.800 0.031 0.000 2.349 208 Q HA 0.605 4.946 4.340 0.001 0.000 0.254 208 Q C 0.323 176.315 176.000 -0.013 0.000 0.980 208 Q CA -0.201 55.600 55.803 -0.004 0.000 0.924 208 Q CB 1.565 30.311 28.738 0.013 0.000 1.209 208 Q HN 0.420 nan 8.270 nan 0.000 0.445 209 A N 3.279 126.024 122.820 -0.126 0.000 2.492 209 A HA 0.104 4.425 4.320 0.001 0.000 0.254 209 A C 0.821 178.325 177.584 -0.134 0.000 1.091 209 A CA -0.040 51.841 52.037 -0.260 0.000 0.768 209 A CB 0.369 18.832 19.000 -0.896 0.000 1.028 209 A HN 0.581 nan 8.150 nan 0.000 0.498 210 Q N 1.472 121.276 119.800 0.006 0.000 2.394 210 Q HA 0.301 4.641 4.340 0.001 0.000 0.218 210 Q C 0.919 176.983 176.000 0.107 0.000 0.907 210 Q CA 1.181 57.005 55.803 0.034 0.000 0.919 210 Q CB 0.737 29.425 28.738 -0.084 0.000 1.051 210 Q HN 1.157 nan 8.270 nan 0.000 0.538 211 G N -0.067 108.818 108.800 0.142 0.000 2.333 211 G HA2 0.339 4.299 3.960 0.001 0.000 0.288 211 G HA3 0.339 4.299 3.960 0.001 0.000 0.288 211 G C -1.631 173.498 174.900 0.382 0.000 1.286 211 G CA -0.238 45.048 45.100 0.310 0.000 0.865 211 G HN 0.143 nan 8.290 nan 0.000 0.506 212 V N -2.203 117.935 119.914 0.374 0.000 2.680 212 V HA 0.910 5.031 4.120 0.001 0.000 0.309 212 V C 0.672 176.987 176.094 0.370 0.000 1.052 212 V CA -0.331 62.186 62.300 0.362 0.000 0.908 212 V CB 1.079 33.089 31.823 0.312 0.000 1.001 212 V HN 2.374 nan 8.190 nan 0.000 0.431 213 A N 2.713 125.812 122.820 0.464 0.000 2.520 213 A HA 0.508 4.828 4.320 0.001 0.000 0.245 213 A C 1.138 178.948 177.584 0.376 0.000 1.072 213 A CA 0.721 53.062 52.037 0.505 0.000 0.761 213 A CB 0.627 19.964 19.000 0.562 0.000 1.004 213 A HN 1.399 nan 8.150 nan 0.000 0.499 214 S N 1.596 117.518 115.700 0.369 0.000 2.811 214 S HA 0.562 5.032 4.470 0.001 0.000 0.237 214 S C 0.830 175.639 174.600 0.348 0.000 1.038 214 S CA 1.099 59.545 58.200 0.411 0.000 0.881 214 S CB 0.038 63.480 63.200 0.403 0.000 0.815 214 S HN 1.857 nan 8.310 nan 0.000 0.582 215 G N -1.569 107.428 108.800 0.329 0.000 2.427 215 G HA2 0.512 4.472 3.960 0.001 0.000 0.306 215 G HA3 0.512 4.472 3.960 0.001 0.000 0.306 215 G C 0.074 175.126 174.900 0.252 0.000 1.280 215 G CA 0.133 45.376 45.100 0.239 0.000 0.837 215 G HN 1.031 nan 8.290 nan 0.000 0.482 216 G N -1.546 107.383 108.800 0.214 0.000 4.329 216 G HA2 0.413 4.374 3.960 0.001 0.000 0.132 216 G HA3 0.413 4.374 3.960 0.001 0.000 0.132 216 G C 1.451 176.429 174.900 0.130 0.000 1.654 216 G CA 1.169 46.372 45.100 0.172 0.000 0.966 216 G HN 1.907 nan 8.290 nan 0.000 0.310 217 G N 1.269 110.073 108.800 0.006 0.000 2.615 217 G HA2 0.259 4.219 3.960 0.001 0.000 0.213 217 G HA3 0.259 4.219 3.960 0.001 0.000 0.213 217 G C 0.536 175.443 174.900 0.012 0.000 1.135 217 G CA 1.633 46.737 45.100 0.006 0.000 0.772 217 G HN 1.046 nan 8.290 nan 0.000 0.542 218 N N -1.828 116.882 118.700 0.016 0.000 3.278 218 N HA 0.347 5.088 4.740 0.001 0.000 0.307 218 N C -0.223 175.305 175.510 0.030 0.000 1.551 218 N CA -0.627 52.437 53.050 0.024 0.000 0.794 218 N CB 0.421 38.917 38.487 0.015 0.000 1.770 218 N HN -0.072 nan 8.380 nan 0.000 0.612 219 N N -1.763 116.960 118.700 0.037 0.000 2.238 219 N HA 0.167 4.908 4.740 0.001 0.000 0.235 219 N C -1.124 174.405 175.510 0.032 0.000 1.209 219 N CA -0.450 52.625 53.050 0.041 0.000 0.879 219 N CB -0.480 38.042 38.487 0.058 0.000 1.136 219 N HN 0.486 nan 8.380 nan 0.000 0.517 220 c N 1.074 119.687 118.600 0.021 0.000 2.492 220 c HA 0.687 5.258 4.570 0.001 0.000 0.362 220 c C 1.490 175.587 174.090 0.012 0.000 1.207 220 c CA -0.130 56.206 56.329 0.012 0.000 1.626 220 c CB -1.286 41.225 42.510 0.002 0.000 2.239 220 c HN 0.653 nan 8.230 nan 0.000 0.547 221 A N 2.531 125.368 122.820 0.029 0.000 1.933 221 A HA 0.092 4.412 4.320 0.001 0.000 0.198 221 A C 2.072 179.681 177.584 0.041 0.000 1.617 221 A CA 0.678 52.738 52.037 0.038 0.000 1.039 221 A CB -0.732 18.290 19.000 0.036 0.000 1.066 221 A HN 0.757 nan 8.150 nan 0.000 0.484 222 S N 0.163 115.883 115.700 0.033 0.000 2.419 222 S HA -0.207 4.264 4.470 0.001 0.000 0.235 222 S C 1.442 176.060 174.600 0.031 0.000 1.019 222 S CA 1.658 59.876 58.200 0.030 0.000 0.982 222 S CB -0.350 62.864 63.200 0.023 0.000 0.789 222 S HN 0.613 nan 8.310 nan 0.000 0.490 223 Q N 0.041 119.861 119.800 0.032 0.000 2.219 223 Q HA 0.285 4.625 4.340 0.001 0.000 0.209 223 Q C -0.060 175.964 176.000 0.040 0.000 0.854 223 Q CA -0.236 55.586 55.803 0.031 0.000 0.960 223 Q CB 0.553 29.307 28.738 0.027 0.000 1.116 223 Q HN 0.496 nan 8.270 nan 0.000 0.500 224 R N 0.357 120.888 120.500 0.051 0.000 2.457 224 R HA 0.382 4.723 4.340 0.001 0.000 0.284 224 R C -0.385 175.961 176.300 0.077 0.000 1.024 224 R CA -0.121 56.019 56.100 0.067 0.000 1.025 224 R CB 1.501 31.851 30.300 0.082 0.000 1.063 224 R HN -0.151 nan 8.270 nan 0.000 0.493 225 S N 1.057 116.807 115.700 0.084 0.000 2.733 225 S HA 0.307 4.777 4.470 0.001 0.000 0.307 225 S C -1.167 173.507 174.600 0.124 0.000 1.127 225 S CA -0.553 57.696 58.200 0.081 0.000 1.097 225 S CB 0.836 64.068 63.200 0.054 0.000 1.003 225 S HN 0.514 nan 8.310 nan 0.000 0.477 226 S N 5.338 121.141 115.700 0.172 0.000 2.530 226 S HA 0.587 5.057 4.470 0.001 0.000 0.322 226 S C -0.660 174.035 174.600 0.159 0.000 1.085 226 S CA -0.630 57.733 58.200 0.272 0.000 1.096 226 S CB 0.714 64.200 63.200 0.477 0.000 0.988 226 S HN 0.706 nan 8.310 nan 0.000 0.466 227 L N 4.047 125.341 121.223 0.119 0.000 2.334 227 L HA 0.775 5.116 4.340 0.001 0.000 0.273 227 L C -0.653 176.203 176.870 -0.024 0.000 1.013 227 L CA -1.003 53.802 54.840 -0.058 0.000 0.816 227 L CB 1.003 43.063 42.059 0.001 0.000 1.278 227 L HN 0.673 nan 8.230 nan 0.000 0.431 228 F N -0.937 118.790 119.950 -0.371 0.000 2.588 228 F HA 0.706 5.233 4.527 0.001 0.000 0.314 228 F C -0.449 175.263 175.800 -0.147 0.000 1.069 228 F CA -1.266 56.519 58.000 -0.359 0.000 0.931 228 F CB 1.390 39.827 39.000 -0.937 0.000 1.260 228 F HN 0.367 nan 8.300 nan 0.000 0.465 229 E N 2.186 122.525 120.200 0.232 0.000 2.229 229 E HA 0.312 4.662 4.350 0.001 0.000 0.283 229 E C -0.555 176.215 176.600 0.282 0.000 1.030 229 E CA -0.363 56.149 56.400 0.187 0.000 0.836 229 E CB 0.711 30.551 29.700 0.234 0.000 1.068 229 E HN 0.641 nan 8.360 nan 0.000 0.401 230 R N 3.603 124.210 120.500 0.179 0.000 2.583 230 R HA -0.034 4.307 4.340 0.001 0.000 0.274 230 R C 0.919 177.337 176.300 0.196 0.000 0.998 230 R CA -0.217 56.012 56.100 0.215 0.000 1.081 230 R CB 0.322 30.677 30.300 0.091 0.000 0.940 230 R HN 0.617 nan 8.270 nan 0.000 0.413 231 L N 3.658 124.993 121.223 0.186 0.000 2.109 231 L HA -0.141 4.199 4.340 0.001 0.000 0.207 231 L C 1.906 178.820 176.870 0.072 0.000 1.086 231 L CA 1.710 56.631 54.840 0.136 0.000 0.760 231 L CB -0.366 41.728 42.059 0.059 0.000 0.910 231 L HN 0.621 nan 8.230 nan 0.000 0.437 232 Q N 0.196 120.023 119.800 0.045 0.000 2.047 232 Q HA -0.214 4.127 4.340 0.001 0.000 0.211 232 Q C -0.498 175.505 176.000 0.005 0.000 1.005 232 Q CA 2.814 58.625 55.803 0.013 0.000 0.866 232 Q CB -1.410 27.332 28.738 0.007 0.000 0.938 232 Q HN 0.471 nan 8.270 nan 0.000 0.414 233 P HA -0.135 nan 4.420 nan 0.000 0.220 233 P C 0.592 177.869 177.300 -0.038 0.000 1.148 233 P CA 1.187 64.276 63.100 -0.017 0.000 0.803 233 P CB -0.173 31.523 31.700 -0.007 0.000 0.782 234 I N 1.171 121.754 120.570 0.023 0.000 3.535 234 I HA -0.121 4.049 4.170 0.001 0.000 0.307 234 I C 1.931 178.065 176.117 0.028 0.000 1.200 234 I CA 0.573 61.908 61.300 0.058 0.000 1.193 234 I CB -1.212 36.911 38.000 0.205 0.000 1.003 234 I HN 0.019 nan 8.210 nan 0.000 0.505 235 S N 0.708 116.370 115.700 -0.064 0.000 2.763 235 S HA -0.497 3.974 4.470 0.001 0.000 0.352 235 S C 1.843 176.371 174.600 -0.120 0.000 1.440 235 S CA 2.444 60.599 58.200 -0.075 0.000 1.096 235 S CB -0.876 62.289 63.200 -0.058 0.000 0.986 235 S HN 0.751 nan 8.310 nan 0.000 0.464 236 Q N -0.023 119.656 119.800 -0.203 0.000 2.096 236 Q HA -0.150 4.190 4.340 0.001 0.000 0.204 236 Q C 1.205 176.974 176.000 -0.385 0.000 0.982 236 Q CA 1.960 57.548 55.803 -0.358 0.000 0.850 236 Q CB -0.149 28.239 28.738 -0.584 0.000 0.901 236 Q HN 0.905 nan 8.270 nan 0.000 0.422 237 Y N -1.263 119.004 120.300 -0.055 0.000 2.507 237 Y HA 0.355 4.906 4.550 0.002 0.000 0.254 237 Y C 1.059 176.834 175.900 -0.208 0.000 1.171 237 Y CA 0.077 58.101 58.100 -0.127 0.000 1.238 237 Y CB 0.778 39.075 38.460 -0.272 0.000 1.148 237 Y HN 0.225 nan 8.280 nan 0.000 0.525 238 G N 1.171 109.940 108.800 -0.051 0.000 2.246 238 G HA2 -0.279 3.681 3.960 0.001 0.000 0.273 238 G HA3 -0.279 3.681 3.960 0.001 0.000 0.273 238 G C -0.185 174.630 174.900 -0.141 0.000 1.055 238 G CA 0.120 45.173 45.100 -0.079 0.000 0.851 238 G HN 0.302 nan 8.290 nan 0.000 0.500 239 L N -0.199 120.928 121.223 -0.161 0.000 2.375 239 L HA 0.723 5.064 4.340 0.001 0.000 0.268 239 L C 0.578 177.377 176.870 -0.120 0.000 1.058 239 L CA -0.800 53.916 54.840 -0.207 0.000 0.803 239 L CB 1.867 43.777 42.059 -0.248 0.000 1.212 239 L HN 0.136 nan 8.230 nan 0.000 0.451 240 S N 1.495 117.130 115.700 -0.107 0.000 2.482 240 S HA 0.488 4.958 4.470 0.001 0.000 0.303 240 S C -0.636 173.934 174.600 -0.050 0.000 1.091 240 S CA -0.552 57.608 58.200 -0.068 0.000 1.057 240 S CB 1.829 64.996 63.200 -0.055 0.000 1.031 240 S HN 0.291 nan 8.310 nan 0.000 0.485 241 L N 3.671 124.866 121.223 -0.046 0.000 2.426 241 L HA 0.361 4.702 4.340 0.001 0.000 0.271 241 L C -0.537 176.326 176.870 -0.013 0.000 1.169 241 L CA 0.186 55.007 54.840 -0.033 0.000 0.836 241 L CB 0.676 42.685 42.059 -0.083 0.000 1.112 241 L HN 0.447 nan 8.230 nan 0.000 0.465 242 V N 4.140 124.065 119.914 0.019 0.000 2.432 242 V HA 0.425 4.546 4.120 0.001 0.000 0.271 242 V C 0.469 176.571 176.094 0.013 0.000 1.046 242 V CA -0.092 62.219 62.300 0.017 0.000 0.945 242 V CB 0.787 32.633 31.823 0.038 0.000 0.992 242 V HN 0.991 nan 8.190 nan 0.000 0.471 243 T N 2.122 116.675 114.554 -0.001 0.000 2.926 243 T HA 0.923 5.273 4.350 0.001 0.000 0.289 243 T C -0.063 174.634 174.700 -0.005 0.000 1.054 243 T CA -0.270 61.828 62.100 -0.003 0.000 1.015 243 T CB 2.238 71.097 68.868 -0.015 0.000 1.167 243 T HN 0.921 nan 8.240 nan 0.000 0.526 244 G N 0.000 108.798 108.800 -0.004 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 45.094 45.100 -0.010 0.000 0.502 244 G HN 0.000 nan 8.290 nan 0.000 0.925