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 2w7y_1_A DATA FIRST_RESID 38 DATA SEQUENCE EVLEFYHGYH HSEDEWPVAK TXRDLYDKFA EEHSGVEFKP TPVNGDLKDI DATA SEQUENCE XNNKVASGEF PDVIDLAGNA VSLAAIEQKL VLDLKPYIDS NKLEKNVGLN DATA SEQUENCE YKQNQKDGKI YTVHEQLFTX GLWYNKDIFA KAGAKTPDQW NTWDDFTQAX DATA SEQUENCE ASIRKQDGVY AFGAGEPSIR LFNTVLGTTE NGRKLLDKPL TKEGIESKEF DATA SEQUENCE ADALKXVXKE IQANGSKNAG GDANAYSKDF QEGKSAVFFN GVWASGEXSK DATA SEQUENCE NPSLAPGIYP AGVAISSSGG GITISSKXSE AKQKLALEFL KYXTSDDVQK DATA SEQUENCE VIFEKVGANP SNENVNVKEL SEKSSEATTK ILGQAITQVK NAKAVVPTVS DATA SEQUENCE DVWGGDVHTA IINALTESAA ENVDVDQKVK STQDVLKSL 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 38 E HA 0.000 nan 4.350 nan 0.000 0.291 38 E C 0.000 176.609 176.600 0.014 0.000 1.382 38 E CA 0.000 56.410 56.400 0.016 0.000 0.976 38 E CB 0.000 29.713 29.700 0.021 0.000 0.812 39 V N 2.576 122.493 119.914 0.005 0.000 2.444 39 V HA 0.360 4.480 4.120 0.001 0.000 0.294 39 V C -0.728 175.354 176.094 -0.021 0.000 1.022 39 V CA -0.735 61.557 62.300 -0.012 0.000 0.850 39 V CB 1.539 33.343 31.823 -0.030 0.000 0.992 39 V HN 0.512 nan 8.190 nan 0.000 0.426 40 L N 5.875 127.082 121.223 -0.027 0.000 2.259 40 L HA 0.463 4.804 4.340 0.001 0.000 0.288 40 L C 0.578 177.330 176.870 -0.197 0.000 1.051 40 L CA 0.100 54.914 54.840 -0.043 0.000 0.824 40 L CB 0.895 42.986 42.059 0.053 0.000 1.206 40 L HN 0.819 nan 8.230 nan 0.000 0.429 41 E N 4.153 124.242 120.200 -0.185 0.000 2.223 41 E HA 0.172 4.523 4.350 0.001 0.000 0.282 41 E C -1.226 175.138 176.600 -0.395 0.000 1.046 41 E CA -0.471 55.715 56.400 -0.357 0.000 0.857 41 E CB 0.801 30.321 29.700 -0.300 0.000 1.055 41 E HN 0.479 nan 8.360 nan 0.000 0.409 42 F N 4.761 124.249 119.950 -0.772 0.000 2.403 42 F HA 0.345 4.873 4.527 0.001 0.000 0.355 42 F C -1.708 173.774 175.800 -0.530 0.000 1.119 42 F CA -1.405 56.230 58.000 -0.608 0.000 1.007 42 F CB 0.562 39.065 39.000 -0.828 0.000 1.194 42 F HN 0.380 nan 8.300 nan 0.000 0.443 43 Y N 6.445 126.405 120.300 -0.567 0.000 2.313 43 Y HA 0.396 4.947 4.550 0.001 0.000 0.332 43 Y C 0.518 175.980 175.900 -0.730 0.000 1.071 43 Y CA -0.276 57.472 58.100 -0.588 0.000 1.169 43 Y CB 0.652 38.919 38.460 -0.322 0.000 1.192 43 Y HN 0.615 nan 8.280 nan 0.000 0.487 44 H N -0.601 118.171 119.070 -0.498 0.000 2.977 44 H HA 0.524 5.080 4.556 0.001 0.000 0.350 44 H C -0.167 175.147 175.328 -0.022 0.000 1.238 44 H CA -1.161 54.738 56.048 -0.248 0.000 1.124 44 H CB 1.740 31.379 29.762 -0.206 0.000 1.866 44 H HN 0.717 nan 8.280 nan 0.000 0.550 45 G N 0.424 109.270 108.800 0.076 0.000 3.434 45 G HA2 0.101 4.062 3.960 0.001 0.000 0.258 45 G HA3 0.101 4.062 3.960 0.001 0.000 0.258 45 G C -0.779 174.209 174.900 0.147 0.000 1.128 45 G CA -0.233 44.903 45.100 0.060 0.000 0.792 45 G HN 0.401 nan 8.290 nan 0.000 0.539 46 Y N 1.540 122.212 120.300 0.619 0.000 2.724 46 Y HA 0.251 4.802 4.550 0.001 0.000 0.332 46 Y C 1.425 177.590 175.900 0.441 0.000 1.276 46 Y CA -0.866 57.577 58.100 0.571 0.000 1.597 46 Y CB -0.170 38.583 38.460 0.487 0.000 1.584 46 Y HN 0.513 nan 8.280 nan 0.000 0.478 47 H N -3.014 116.285 119.070 0.381 0.000 2.648 47 H HA 0.183 4.739 4.556 0.001 0.000 0.265 47 H C 0.108 175.522 175.328 0.143 0.000 0.961 47 H CA -0.215 55.921 56.048 0.147 0.000 1.185 47 H CB -0.172 29.561 29.762 -0.048 0.000 1.449 47 H HN 0.366 nan 8.280 nan 0.000 0.523 48 H N 1.886 120.939 119.070 -0.028 0.000 2.928 48 H HA 0.084 4.641 4.556 0.001 0.000 0.338 48 H C 0.521 175.948 175.328 0.165 0.000 1.047 48 H CA 0.468 56.579 56.048 0.106 0.000 1.435 48 H CB 0.877 30.759 29.762 0.200 0.000 1.428 48 H HN 0.505 nan 8.280 nan 0.000 0.590 49 S N 1.716 117.572 115.700 0.261 0.000 2.568 49 S HA -0.054 4.417 4.470 0.001 0.000 0.282 49 S C 1.237 175.945 174.600 0.181 0.000 1.338 49 S CA -0.411 57.900 58.200 0.186 0.000 1.045 49 S CB 0.761 64.049 63.200 0.146 0.000 0.873 49 S HN 0.805 nan 8.310 nan 0.000 0.516 50 E N 0.761 121.033 120.200 0.119 0.000 2.333 50 E HA -0.190 4.161 4.350 0.001 0.000 0.198 50 E C 0.302 176.954 176.600 0.087 0.000 1.007 50 E CA 1.101 57.549 56.400 0.080 0.000 0.845 50 E CB -0.264 29.458 29.700 0.037 0.000 0.766 50 E HN 0.670 nan 8.360 nan 0.000 0.507 51 D N 1.341 121.801 120.400 0.100 0.000 2.289 51 D HA -0.104 4.537 4.640 0.001 0.000 0.207 51 D C 1.821 178.194 176.300 0.122 0.000 0.966 51 D CA 1.160 55.216 54.000 0.093 0.000 0.868 51 D CB 0.109 40.954 40.800 0.075 0.000 0.943 51 D HN 0.647 nan 8.370 nan 0.000 0.514 52 E N -1.771 118.533 120.200 0.173 0.000 2.166 52 E HA -0.050 4.301 4.350 0.001 0.000 0.192 52 E C 0.079 176.858 176.600 0.299 0.000 0.967 52 E CA 0.064 56.591 56.400 0.211 0.000 0.840 52 E CB 0.292 30.131 29.700 0.232 0.000 0.795 52 E HN 0.060 nan 8.360 nan 0.000 0.470 53 W N 1.452 122.785 121.300 0.054 0.000 2.725 53 W HA 0.370 5.031 4.660 0.002 0.000 0.305 53 W C -2.803 173.716 176.519 -0.000 0.000 1.045 53 W CA -2.569 54.758 57.345 -0.029 0.000 1.202 53 W CB 1.748 31.063 29.460 -0.242 0.000 1.083 53 W HN -0.141 nan 8.180 nan 0.000 0.343 54 P HA -0.200 nan 4.420 nan 0.000 0.219 54 P C 1.638 178.728 177.300 -0.351 0.000 1.146 54 P CA 1.489 64.502 63.100 -0.144 0.000 0.808 54 P CB 0.398 32.042 31.700 -0.093 0.000 0.779 55 V N 0.199 119.669 119.914 -0.740 0.000 2.407 55 V HA -0.277 3.844 4.120 0.001 0.000 0.248 55 V C 2.472 178.086 176.094 -0.800 0.000 1.055 55 V CA 2.189 63.932 62.300 -0.929 0.000 1.049 55 V CB -1.660 29.259 31.823 -1.508 0.000 0.662 55 V HN 0.131 nan 8.190 nan 0.000 0.455 56 A N -0.585 121.837 122.820 -0.664 0.000 1.908 56 A HA -0.249 4.072 4.320 0.001 0.000 0.218 56 A C 2.374 179.883 177.584 -0.126 0.000 1.181 56 A CA 1.989 53.937 52.037 -0.149 0.000 0.627 56 A CB -0.491 18.684 19.000 0.291 0.000 0.818 56 A HN 0.379 nan 8.150 nan 0.000 0.445 57 K N -0.103 120.230 120.400 -0.112 0.000 2.057 57 K HA -0.066 4.255 4.320 0.001 0.000 0.207 57 K C 0.749 177.258 176.600 -0.153 0.000 1.049 57 K CA 1.263 57.507 56.287 -0.072 0.000 0.931 57 K CB -0.725 31.751 32.500 -0.040 0.000 0.714 57 K HN 0.494 nan 8.250 nan 0.000 0.440 61 D N 1.481 121.821 120.400 -0.099 0.000 2.117 61 D HA -0.076 4.564 4.640 0.001 0.000 0.198 61 D C 1.724 178.032 176.300 0.014 0.000 0.982 61 D CA 1.059 55.046 54.000 -0.022 0.000 0.828 61 D CB 0.172 40.946 40.800 -0.044 0.000 0.967 61 D HN -0.019 nan 8.370 nan 0.000 0.464 62 L N 0.379 121.549 121.223 -0.089 0.000 2.079 62 L HA -0.191 4.150 4.340 0.001 0.000 0.210 62 L C 2.128 179.190 176.870 0.320 0.000 1.081 62 L CA 1.425 56.297 54.840 0.053 0.000 0.752 62 L CB -0.923 41.051 42.059 -0.140 0.000 0.896 62 L HN 0.107 nan 8.230 nan 0.000 0.433 63 Y N 0.015 120.499 120.300 0.306 0.000 2.153 63 Y HA -0.158 4.393 4.550 0.001 0.000 0.289 63 Y C 2.352 178.480 175.900 0.380 0.000 1.127 63 Y CA 0.840 59.188 58.100 0.414 0.000 1.131 63 Y CB -1.280 37.463 38.460 0.472 0.000 0.995 63 Y HN 0.436 nan 8.280 nan 0.000 0.505 64 D N 0.067 120.738 120.400 0.452 0.000 2.363 64 D HA -0.087 4.554 4.640 0.001 0.000 0.220 64 D C 1.683 178.112 176.300 0.215 0.000 0.994 64 D CA 0.656 54.856 54.000 0.334 0.000 0.890 64 D CB -0.402 40.549 40.800 0.252 0.000 0.906 64 D HN 0.359 nan 8.370 nan 0.000 0.530 65 K N -0.278 120.241 120.400 0.198 0.000 2.103 65 K HA -0.114 4.206 4.320 0.001 0.000 0.204 65 K C 1.734 178.359 176.600 0.041 0.000 1.052 65 K CA 0.471 56.835 56.287 0.128 0.000 0.945 65 K CB -0.364 32.238 32.500 0.171 0.000 0.722 65 K HN 0.149 nan 8.250 nan 0.000 0.443 66 F N 1.454 121.290 119.950 -0.191 0.000 2.146 66 F HA -0.077 4.451 4.527 0.001 0.000 0.298 66 F C 2.000 177.700 175.800 -0.167 0.000 1.096 66 F CA 1.438 59.152 58.000 -0.477 0.000 1.275 66 F CB -0.333 38.155 39.000 -0.853 0.000 1.008 66 F HN 0.102 nan 8.300 nan 0.000 0.480 67 A N 0.158 123.033 122.820 0.092 0.000 1.902 67 A HA -0.176 4.145 4.320 0.001 0.000 0.217 67 A C 2.111 179.700 177.584 0.008 0.000 1.181 67 A CA 1.814 53.942 52.037 0.152 0.000 0.623 67 A CB -0.717 18.495 19.000 0.355 0.000 0.818 67 A HN 0.438 nan 8.150 nan 0.000 0.443 68 E N -0.425 119.771 120.200 -0.007 0.000 2.208 68 E HA -0.148 4.203 4.350 0.001 0.000 0.193 68 E C 1.788 178.309 176.600 -0.131 0.000 0.988 68 E CA 0.968 57.344 56.400 -0.039 0.000 0.828 68 E CB -0.273 29.423 29.700 -0.007 0.000 0.763 68 E HN 0.825 nan 8.360 nan 0.000 0.478 69 E N -0.181 119.874 120.200 -0.240 0.000 2.268 69 E HA -0.097 4.254 4.350 0.001 0.000 0.195 69 E C 0.124 176.329 176.600 -0.659 0.000 0.995 69 E CA 0.552 56.696 56.400 -0.427 0.000 0.836 69 E CB 0.270 29.651 29.700 -0.532 0.000 0.763 69 E HN 0.228 nan 8.360 nan 0.000 0.491 70 H N -1.169 117.686 119.070 -0.358 0.000 2.622 70 H HA 0.275 4.831 4.556 0.001 0.000 0.363 70 H C 0.033 175.270 175.328 -0.152 0.000 1.151 70 H CA -0.186 55.683 56.048 -0.297 0.000 1.184 70 H CB 1.940 31.422 29.762 -0.466 0.000 1.643 70 H HN 0.014 nan 8.280 nan 0.000 0.531 71 S N 0.120 115.831 115.700 0.019 0.000 3.880 71 S HA -0.189 4.282 4.470 0.001 0.000 0.639 71 S C 1.439 176.056 174.600 0.028 0.000 1.856 71 S CA 0.421 58.639 58.200 0.028 0.000 2.023 71 S CB -1.178 62.053 63.200 0.051 0.000 0.328 71 S HN 1.052 nan 8.310 nan 0.000 1.793 72 G N -0.224 108.593 108.800 0.028 0.000 2.776 72 G HA2 0.343 4.303 3.960 0.001 0.000 0.209 72 G HA3 0.343 4.303 3.960 0.001 0.000 0.209 72 G C 0.180 175.097 174.900 0.028 0.000 1.145 72 G CA 1.105 46.220 45.100 0.025 0.000 0.791 72 G HN 0.936 nan 8.290 nan 0.000 0.530 73 V N 0.566 120.501 119.914 0.035 0.000 2.531 73 V HA 0.366 4.487 4.120 0.001 0.000 0.301 73 V C -0.432 175.696 176.094 0.056 0.000 1.034 73 V CA -1.177 61.147 62.300 0.040 0.000 0.865 73 V CB 1.823 33.671 31.823 0.042 0.000 0.995 73 V HN 0.503 nan 8.190 nan 0.000 0.424 74 E N 4.209 124.443 120.200 0.057 0.000 2.231 74 E HA 0.535 4.886 4.350 0.001 0.000 0.277 74 E C -1.266 175.406 176.600 0.119 0.000 0.999 74 E CA -0.628 55.821 56.400 0.081 0.000 0.827 74 E CB 1.839 31.570 29.700 0.051 0.000 1.101 74 E HN 0.447 nan 8.360 nan 0.000 0.393 75 F N 3.020 122.973 119.950 0.006 0.000 2.420 75 F HA 0.368 4.896 4.527 0.001 0.000 0.352 75 F C -0.448 175.354 175.800 0.004 0.000 1.108 75 F CA -0.611 57.394 58.000 0.009 0.000 1.162 75 F CB 1.183 40.247 39.000 0.107 0.000 1.118 75 F HN 0.437 nan 8.300 nan 0.000 0.510 76 K N 8.425 128.469 120.400 -0.594 0.000 2.575 76 K HA 0.484 4.805 4.320 0.001 0.000 0.236 76 K C -3.019 173.228 176.600 -0.588 0.000 0.976 76 K CA -2.601 53.430 56.287 -0.427 0.000 0.985 76 K CB 1.003 33.346 32.500 -0.262 0.000 1.198 76 K HN 0.161 nan 8.250 nan 0.000 0.464 77 P HA 0.194 nan 4.420 nan 0.000 0.276 77 P C -1.055 176.157 177.300 -0.147 0.000 1.235 77 P CA -0.380 62.628 63.100 -0.153 0.000 0.772 77 P CB 1.200 33.060 31.700 0.267 0.000 0.871 78 T N 5.280 119.616 114.554 -0.364 0.000 2.864 78 T HA 0.392 4.743 4.350 0.001 0.000 0.310 78 T C -2.629 171.760 174.700 -0.518 0.000 1.040 78 T CA -1.743 60.133 62.100 -0.374 0.000 0.977 78 T CB 0.757 69.315 68.868 -0.517 0.000 0.976 78 T HN 0.172 nan 8.240 nan 0.000 0.459 79 P HA 0.274 nan 4.420 nan 0.000 0.276 79 P C -0.647 176.518 177.300 -0.225 0.000 1.243 79 P CA -0.410 62.382 63.100 -0.514 0.000 0.768 79 P CB 0.573 32.250 31.700 -0.038 0.000 0.856 80 V N 4.817 124.611 119.914 -0.200 0.000 2.370 80 V HA 0.218 4.339 4.120 0.001 0.000 0.279 80 V C 0.659 176.673 176.094 -0.132 0.000 1.029 80 V CA -0.457 61.774 62.300 -0.115 0.000 0.870 80 V CB 0.805 32.571 31.823 -0.096 0.000 0.984 80 V HN 0.542 nan 8.190 nan 0.000 0.451 81 N N 4.114 122.665 118.700 -0.249 0.000 2.500 81 N HA 0.559 5.299 4.740 0.001 0.000 0.236 81 N C 0.253 175.590 175.510 -0.288 0.000 1.022 81 N CA 0.677 53.428 53.050 -0.498 0.000 0.935 81 N CB 0.746 38.941 38.487 -0.487 0.000 1.147 81 N HN 0.990 nan 8.380 nan 0.000 0.512 82 G N 2.333 110.997 108.800 -0.227 0.000 2.280 82 G HA2 -0.185 3.776 3.960 0.001 0.000 0.277 82 G HA3 -0.185 3.776 3.960 0.001 0.000 0.277 82 G C -1.501 173.358 174.900 -0.069 0.000 1.288 82 G CA -0.853 44.175 45.100 -0.120 0.000 1.075 82 G HN 0.499 nan 8.290 nan 0.000 0.480 83 D N 0.705 121.070 120.400 -0.059 0.000 2.343 83 D HA 0.384 5.025 4.640 0.001 0.000 0.255 83 D C 1.781 178.040 176.300 -0.069 0.000 1.187 83 D CA -0.206 53.768 54.000 -0.043 0.000 0.875 83 D CB 1.259 42.039 40.800 -0.034 0.000 1.136 83 D HN 0.339 nan 8.370 nan 0.000 0.469 84 L N 3.603 124.793 121.223 -0.055 0.000 2.217 84 L HA -0.105 4.236 4.340 0.001 0.000 0.211 84 L C 2.306 179.115 176.870 -0.102 0.000 1.107 84 L CA 0.796 55.588 54.840 -0.081 0.000 0.783 84 L CB -0.019 42.013 42.059 -0.046 0.000 0.919 84 L HN 0.328 nan 8.230 nan 0.000 0.442 85 K N -0.171 120.188 120.400 -0.069 0.000 2.147 85 K HA -0.166 4.155 4.320 0.001 0.000 0.205 85 K C 1.506 178.050 176.600 -0.094 0.000 1.049 85 K CA 1.247 57.494 56.287 -0.067 0.000 0.936 85 K CB -0.119 32.364 32.500 -0.028 0.000 0.722 85 K HN 0.269 nan 8.250 nan 0.000 0.446 86 D N 0.975 121.315 120.400 -0.099 0.000 2.117 86 D HA -0.067 4.574 4.640 0.001 0.000 0.197 86 D C 1.027 177.224 176.300 -0.173 0.000 0.987 86 D CA 0.710 54.641 54.000 -0.114 0.000 0.829 86 D CB -0.245 40.495 40.800 -0.099 0.000 0.961 86 D HN 0.000 nan 8.370 nan 0.000 0.460 90 N N 1.804 120.440 118.700 -0.106 0.000 2.244 90 N HA 0.016 4.756 4.740 0.001 0.000 0.183 90 N C 1.385 176.841 175.510 -0.090 0.000 1.016 90 N CA 0.946 53.939 53.050 -0.095 0.000 0.866 90 N CB 0.191 38.611 38.487 -0.113 0.000 0.980 90 N HN 0.390 nan 8.380 nan 0.000 0.430 91 K N 0.327 120.653 120.400 -0.123 0.000 2.116 91 K HA 0.082 4.403 4.320 0.001 0.000 0.203 91 K C 1.949 178.538 176.600 -0.019 0.000 1.052 91 K CA 0.407 56.639 56.287 -0.091 0.000 0.952 91 K CB -0.070 32.337 32.500 -0.156 0.000 0.729 91 K HN -0.060 nan 8.250 nan 0.000 0.446 92 V N 2.317 122.231 119.914 0.001 0.000 2.287 92 V HA -0.193 3.928 4.120 0.001 0.000 0.248 92 V C 1.254 177.364 176.094 0.026 0.000 1.053 92 V CA 1.426 63.763 62.300 0.062 0.000 1.027 92 V CB -0.714 31.158 31.823 0.081 0.000 0.646 92 V HN 0.287 nan 8.190 nan 0.000 0.447 93 A N 0.262 123.081 122.820 -0.000 0.000 2.492 93 A HA 0.412 4.732 4.320 0.001 0.000 0.254 93 A C 1.131 178.711 177.584 -0.007 0.000 1.091 93 A CA 0.689 52.722 52.037 -0.006 0.000 0.768 93 A CB -0.207 18.782 19.000 -0.017 0.000 1.028 93 A HN 1.680 nan 8.150 nan 0.000 0.498 94 S N 1.095 116.794 115.700 -0.002 0.000 3.091 94 S HA -0.022 4.449 4.470 0.001 0.000 0.275 94 S C 1.697 176.303 174.600 0.011 0.000 1.306 94 S CA 1.040 59.240 58.200 0.000 0.000 1.083 94 S CB -2.041 61.155 63.200 -0.006 0.000 1.313 94 S HN 3.001 nan 8.310 nan 0.000 0.673 95 G N -0.082 108.730 108.800 0.019 0.000 2.221 95 G HA2 -0.199 3.762 3.960 0.001 0.000 0.265 95 G HA3 -0.199 3.762 3.960 0.001 0.000 0.265 95 G C -0.220 174.710 174.900 0.049 0.000 1.041 95 G CA 0.838 45.956 45.100 0.029 0.000 0.807 95 G HN 1.039 nan 8.290 nan 0.000 0.502 96 E N -1.960 118.281 120.200 0.067 0.000 2.412 96 E HA 0.859 5.210 4.350 0.001 0.000 0.255 96 E C -1.143 175.577 176.600 0.200 0.000 0.933 96 E CA -1.070 55.389 56.400 0.098 0.000 0.823 96 E CB 1.694 31.425 29.700 0.051 0.000 1.352 96 E HN 0.199 nan 8.360 nan 0.000 0.406 97 F N 1.082 121.030 119.950 -0.004 0.000 2.628 97 F HA 0.325 4.853 4.527 0.001 0.000 0.309 97 F C -2.544 173.268 175.800 0.020 0.000 1.108 97 F CA -2.064 55.936 58.000 -0.000 0.000 0.971 97 F CB 1.833 40.840 39.000 0.012 0.000 1.279 97 F HN 0.160 nan 8.300 nan 0.000 0.441 98 P HA 0.067 nan 4.420 nan 0.000 0.268 98 P C -0.060 177.325 177.300 0.142 0.000 1.204 98 P CA 0.269 63.304 63.100 -0.108 0.000 0.768 98 P CB 0.924 32.461 31.700 -0.271 0.000 0.842 99 D N 1.366 121.880 120.400 0.190 0.000 2.160 99 D HA -0.124 4.517 4.640 0.001 0.000 0.189 99 D C 0.606 177.046 176.300 0.235 0.000 1.003 99 D CA 1.656 55.767 54.000 0.185 0.000 0.846 99 D CB -0.146 40.717 40.800 0.104 0.000 0.949 99 D HN 0.178 nan 8.370 nan 0.000 0.446 100 V N 0.353 120.414 119.914 0.245 0.000 2.686 100 V HA 0.451 4.571 4.120 0.001 0.000 0.306 100 V C -0.447 175.892 176.094 0.408 0.000 1.065 100 V CA -0.839 61.666 62.300 0.340 0.000 0.894 100 V CB 2.810 34.826 31.823 0.322 0.000 1.004 100 V HN 0.005 nan 8.190 nan 0.000 0.424 101 I N 2.691 123.498 120.570 0.396 0.000 2.569 101 I HA 0.545 4.715 4.170 0.001 0.000 0.290 101 I C -1.345 175.002 176.117 0.384 0.000 1.088 101 I CA -0.379 61.102 61.300 0.302 0.000 1.047 101 I CB 2.199 40.246 38.000 0.079 0.000 1.237 101 I HN 0.758 nan 8.210 nan 0.000 0.421 102 D N 6.921 127.563 120.400 0.404 0.000 2.380 102 D HA 0.241 4.882 4.640 0.001 0.000 0.230 102 D C 0.665 177.086 176.300 0.201 0.000 1.154 102 D CA -0.043 54.200 54.000 0.405 0.000 0.859 102 D CB 1.031 42.195 40.800 0.608 0.000 1.045 102 D HN 0.543 nan 8.370 nan 0.000 0.495 103 L N 3.551 124.849 121.223 0.124 0.000 2.478 103 L HA 0.107 4.448 4.340 0.001 0.000 0.223 103 L C 1.416 178.264 176.870 -0.037 0.000 1.140 103 L CA 0.501 55.356 54.840 0.025 0.000 0.842 103 L CB -0.404 41.659 42.059 0.008 0.000 0.953 103 L HN 0.699 nan 8.230 nan 0.000 0.452 104 A N 0.242 123.031 122.820 -0.052 0.000 2.791 104 A HA -0.136 4.184 4.320 0.001 0.000 0.292 104 A C 1.361 178.879 177.584 -0.110 0.000 1.487 104 A CA 0.872 52.896 52.037 -0.023 0.000 0.760 104 A CB -1.887 17.138 19.000 0.042 0.000 1.031 104 A HN 0.885 nan 8.150 nan 0.000 0.503 105 G N -1.978 106.568 108.800 -0.423 0.000 2.254 105 G HA2 -0.254 3.706 3.960 0.001 0.000 0.225 105 G HA3 -0.254 3.706 3.960 0.001 0.000 0.225 105 G C 0.044 174.812 174.900 -0.220 0.000 1.003 105 G CA 0.501 45.509 45.100 -0.153 0.000 0.622 105 G HN 1.319 nan 8.290 nan 0.000 0.507 106 N N 1.464 120.073 118.700 -0.152 0.000 2.479 106 N HA 0.524 5.265 4.740 0.001 0.000 0.257 106 N C 0.511 175.945 175.510 -0.127 0.000 1.232 106 N CA 0.455 53.422 53.050 -0.138 0.000 0.920 106 N CB 0.912 39.359 38.487 -0.067 0.000 1.105 106 N HN 0.759 nan 8.380 nan 0.000 0.444 107 A N 1.468 124.214 122.820 -0.123 0.000 2.371 107 A HA 0.288 4.609 4.320 0.001 0.000 0.257 107 A C 0.132 177.710 177.584 -0.009 0.000 1.089 107 A CA -0.652 51.342 52.037 -0.070 0.000 0.794 107 A CB 0.368 19.326 19.000 -0.070 0.000 1.029 107 A HN 0.468 nan 8.150 nan 0.000 0.488 108 V N 2.113 122.041 119.914 0.023 0.000 2.763 108 V HA 0.111 4.232 4.120 0.001 0.000 0.306 108 V C 1.311 177.425 176.094 0.033 0.000 1.059 108 V CA 0.296 62.632 62.300 0.059 0.000 1.138 108 V CB 1.212 33.065 31.823 0.051 0.000 0.940 108 V HN 1.003 nan 8.190 nan 0.000 0.489 109 S N 3.807 119.545 115.700 0.064 0.000 2.546 109 S HA 0.123 4.594 4.470 0.001 0.000 0.290 109 S C 1.038 175.627 174.600 -0.018 0.000 1.290 109 S CA -0.425 57.798 58.200 0.038 0.000 1.069 109 S CB 0.052 63.299 63.200 0.079 0.000 0.846 109 S HN 0.566 nan 8.310 nan 0.000 0.495 110 L N 4.745 125.956 121.223 -0.020 0.000 2.156 110 L HA -0.019 4.322 4.340 0.001 0.000 0.208 110 L C 2.756 179.590 176.870 -0.059 0.000 1.095 110 L CA 1.232 56.044 54.840 -0.047 0.000 0.770 110 L CB -0.767 41.282 42.059 -0.017 0.000 0.914 110 L HN 0.852 nan 8.230 nan 0.000 0.439 111 A N 0.148 122.949 122.820 -0.033 0.000 1.969 111 A HA -0.083 4.238 4.320 0.001 0.000 0.218 111 A C 2.534 180.091 177.584 -0.044 0.000 1.169 111 A CA 1.473 53.492 52.037 -0.030 0.000 0.635 111 A CB -0.465 18.530 19.000 -0.008 0.000 0.810 111 A HN 0.374 nan 8.150 nan 0.000 0.445 112 A N -0.007 122.788 122.820 -0.042 0.000 1.898 112 A HA -0.035 4.286 4.320 0.001 0.000 0.216 112 A C 2.071 179.524 177.584 -0.218 0.000 1.181 112 A CA 1.446 53.438 52.037 -0.076 0.000 0.620 112 A CB -0.532 18.470 19.000 0.003 0.000 0.819 112 A HN 0.477 nan 8.150 nan 0.000 0.442 113 I N 0.226 120.624 120.570 -0.286 0.000 2.252 113 I HA -0.264 3.906 4.170 0.001 0.000 0.245 113 I C 2.612 178.583 176.117 -0.243 0.000 1.102 113 I CA 1.685 62.721 61.300 -0.440 0.000 1.385 113 I CB -0.349 37.307 38.000 -0.573 0.000 1.064 113 I HN 0.652 nan 8.210 nan 0.000 0.414 114 E N 1.195 121.308 120.200 -0.146 0.000 2.110 114 E HA -0.281 4.069 4.350 0.001 0.000 0.193 114 E C 1.774 178.335 176.600 -0.065 0.000 0.988 114 E CA 1.202 57.553 56.400 -0.082 0.000 0.804 114 E CB -0.258 29.409 29.700 -0.054 0.000 0.745 114 E HN 0.579 nan 8.360 nan 0.000 0.458 115 Q N 0.848 120.605 119.800 -0.071 0.000 2.320 115 Q HA 0.033 4.373 4.340 0.001 0.000 0.201 115 Q C -0.430 175.534 176.000 -0.060 0.000 0.910 115 Q CA 0.141 55.914 55.803 -0.049 0.000 0.946 115 Q CB 0.280 28.998 28.738 -0.032 0.000 1.062 115 Q HN 0.229 nan 8.270 nan 0.000 0.503 116 K N -0.123 120.221 120.400 -0.094 0.000 3.356 116 K HA -0.208 4.113 4.320 0.001 0.000 0.270 116 K C 0.019 176.550 176.600 -0.115 0.000 0.901 116 K CA 0.405 56.631 56.287 -0.102 0.000 0.688 116 K CB -1.577 30.903 32.500 -0.033 0.000 1.460 116 K HN 0.187 nan 8.250 nan 0.000 0.458 117 L N 0.029 121.147 121.223 -0.175 0.000 2.552 117 L HA 0.034 4.375 4.340 0.001 0.000 0.227 117 L C 0.827 177.435 176.870 -0.437 0.000 1.146 117 L CA 0.640 55.363 54.840 -0.195 0.000 0.858 117 L CB 0.162 42.162 42.059 -0.099 0.000 0.969 117 L HN 0.313 nan 8.230 nan 0.000 0.451 118 V N -0.026 119.613 119.914 -0.457 0.000 2.555 118 V HA 0.363 4.484 4.120 0.001 0.000 0.302 118 V C -0.149 175.893 176.094 -0.087 0.000 1.038 118 V CA -1.246 60.768 62.300 -0.477 0.000 0.887 118 V CB 2.399 33.899 31.823 -0.539 0.000 0.991 118 V HN -0.106 nan 8.190 nan 0.000 0.434 119 L N 2.996 124.205 121.223 -0.023 0.000 2.380 119 L HA 0.454 4.795 4.340 0.001 0.000 0.273 119 L C 0.119 177.046 176.870 0.094 0.000 1.138 119 L CA 0.300 55.169 54.840 0.048 0.000 0.832 119 L CB 0.868 42.942 42.059 0.024 0.000 1.124 119 L HN 0.785 nan 8.230 nan 0.000 0.454 120 D N 3.530 123.953 120.400 0.038 0.000 2.358 120 D HA 0.084 4.725 4.640 0.001 0.000 0.258 120 D C 0.587 176.855 176.300 -0.053 0.000 1.223 120 D CA -0.016 53.917 54.000 -0.112 0.000 0.886 120 D CB 0.834 41.554 40.800 -0.135 0.000 1.120 120 D HN 0.470 nan 8.370 nan 0.000 0.482 121 L N 4.209 125.394 121.223 -0.063 0.000 2.477 121 L HA 0.132 4.473 4.340 0.001 0.000 0.220 121 L C 2.202 179.111 176.870 0.065 0.000 1.106 121 L CA 0.711 55.568 54.840 0.029 0.000 0.851 121 L CB -0.700 41.388 42.059 0.047 0.000 0.994 121 L HN 0.520 nan 8.230 nan 0.000 0.462 122 K N 0.352 120.738 120.400 -0.022 0.000 2.026 122 K HA -0.151 4.169 4.320 0.001 0.000 0.208 122 K C -0.461 176.175 176.600 0.059 0.000 1.048 122 K CA 1.399 57.680 56.287 -0.009 0.000 0.929 122 K CB -0.749 31.672 32.500 -0.130 0.000 0.713 122 K HN 0.182 nan 8.250 nan 0.000 0.439 123 P HA -0.202 nan 4.420 nan 0.000 0.216 123 P C 1.041 178.406 177.300 0.110 0.000 1.157 123 P CA 1.304 64.445 63.100 0.068 0.000 0.880 123 P CB -0.155 31.582 31.700 0.061 0.000 0.791 124 Y N -0.060 120.256 120.300 0.026 0.000 2.181 124 Y HA -0.159 4.392 4.550 0.001 0.000 0.288 124 Y C 2.110 178.037 175.900 0.045 0.000 1.146 124 Y CA 1.352 59.474 58.100 0.035 0.000 1.164 124 Y CB -0.757 37.725 38.460 0.037 0.000 0.982 124 Y HN -0.187 nan 8.280 nan 0.000 0.515 125 I N 0.120 120.753 120.570 0.106 0.000 2.286 125 I HA -0.309 3.862 4.170 0.001 0.000 0.248 125 I C 1.817 177.931 176.117 -0.004 0.000 1.115 125 I CA 1.434 62.763 61.300 0.048 0.000 1.392 125 I CB -0.431 37.682 38.000 0.187 0.000 1.065 125 I HN 0.212 nan 8.210 nan 0.000 0.418 126 D N -0.179 120.247 120.400 0.043 0.000 2.182 126 D HA -0.182 4.459 4.640 0.001 0.000 0.201 126 D C 2.088 178.369 176.300 -0.031 0.000 0.986 126 D CA 1.943 55.968 54.000 0.041 0.000 0.847 126 D CB 0.150 40.997 40.800 0.079 0.000 0.942 126 D HN 0.405 nan 8.370 nan 0.000 0.467 127 S N -2.031 113.622 115.700 -0.079 0.000 2.842 127 S HA 0.041 4.512 4.470 0.001 0.000 0.240 127 S C 0.586 175.106 174.600 -0.132 0.000 0.987 127 S CA -0.418 57.740 58.200 -0.070 0.000 1.166 127 S CB -0.268 62.903 63.200 -0.048 0.000 0.942 127 S HN 0.005 nan 8.310 nan 0.000 0.403 128 N N 1.808 120.374 118.700 -0.222 0.000 2.214 128 N HA 0.238 4.979 4.740 0.001 0.000 0.214 128 N C -0.927 174.485 175.510 -0.164 0.000 1.132 128 N CA 0.088 52.987 53.050 -0.250 0.000 0.856 128 N CB 0.378 38.570 38.487 -0.492 0.000 1.020 128 N HN 0.471 nan 8.380 nan 0.000 0.509 129 K N 0.778 121.104 120.400 -0.123 0.000 3.393 129 K HA -0.146 4.174 4.320 0.001 0.000 0.272 129 K C -0.116 176.421 176.600 -0.104 0.000 1.004 129 K CA 0.352 56.578 56.287 -0.102 0.000 0.764 129 K CB -1.749 30.701 32.500 -0.083 0.000 1.373 129 K HN 0.268 nan 8.250 nan 0.000 0.458 130 L N -0.083 121.079 121.223 -0.102 0.000 3.110 130 L HA 0.128 4.468 4.340 0.001 0.000 0.266 130 L C 1.376 178.190 176.870 -0.092 0.000 1.257 130 L CA -0.457 54.337 54.840 -0.076 0.000 1.038 130 L CB 0.349 42.384 42.059 -0.040 0.000 1.395 130 L HN 0.125 nan 8.230 nan 0.000 0.566 131 E N 0.925 121.000 120.200 -0.208 0.000 2.058 131 E HA -0.202 4.149 4.350 0.001 0.000 0.194 131 E C 1.951 178.410 176.600 -0.235 0.000 0.997 131 E CA 1.398 57.545 56.400 -0.421 0.000 0.801 131 E CB 0.090 29.415 29.700 -0.626 0.000 0.746 131 E HN 0.266 nan 8.360 nan 0.000 0.450 132 K N 0.136 120.438 120.400 -0.163 0.000 2.148 132 K HA -0.073 4.248 4.320 0.001 0.000 0.204 132 K C 1.700 178.262 176.600 -0.063 0.000 1.050 132 K CA 1.201 57.426 56.287 -0.102 0.000 0.942 132 K CB -0.104 32.342 32.500 -0.090 0.000 0.724 132 K HN 0.070 nan 8.250 nan 0.000 0.446 133 N N 0.254 118.920 118.700 -0.056 0.000 2.188 133 N HA -0.137 4.603 4.740 0.001 0.000 0.184 133 N C 1.641 177.147 175.510 -0.007 0.000 1.018 133 N CA 1.251 54.280 53.050 -0.034 0.000 0.858 133 N CB 0.024 38.492 38.487 -0.031 0.000 0.989 133 N HN 0.078 nan 8.380 nan 0.000 0.426 134 V N -3.414 116.512 119.914 0.019 0.000 3.354 134 V HA 0.412 4.533 4.120 0.001 0.000 0.258 134 V C 1.488 177.627 176.094 0.075 0.000 1.159 134 V CA 0.625 62.966 62.300 0.067 0.000 1.125 134 V CB -0.916 30.983 31.823 0.128 0.000 0.774 134 V HN 0.304 nan 8.190 nan 0.000 0.464 135 G N 1.222 110.048 108.800 0.044 0.000 2.629 135 G HA2 -0.447 3.513 3.960 0.001 0.000 0.313 135 G HA3 -0.447 3.513 3.960 0.001 0.000 0.313 135 G C 0.645 175.599 174.900 0.091 0.000 1.217 135 G CA 0.943 46.069 45.100 0.042 0.000 0.994 135 G HN 0.806 nan 8.290 nan 0.000 0.549 136 L N 2.124 123.399 121.223 0.086 0.000 2.191 136 L HA 0.025 4.366 4.340 0.001 0.000 0.212 136 L C 2.618 179.558 176.870 0.118 0.000 1.103 136 L CA 2.665 57.564 54.840 0.099 0.000 0.769 136 L CB -0.746 41.368 42.059 0.091 0.000 0.908 136 L HN 0.585 nan 8.230 nan 0.000 0.438 137 N N -1.245 117.533 118.700 0.129 0.000 2.137 137 N HA -0.298 4.443 4.740 0.001 0.000 0.190 137 N C 1.820 177.400 175.510 0.116 0.000 1.017 137 N CA 1.797 54.921 53.050 0.125 0.000 0.859 137 N CB -0.423 38.145 38.487 0.134 0.000 1.002 137 N HN 0.464 nan 8.380 nan 0.000 0.428 138 Y N 1.993 122.309 120.300 0.027 0.000 2.128 138 Y HA -0.305 4.246 4.550 0.001 0.000 0.284 138 Y C 2.697 178.603 175.900 0.009 0.000 1.154 138 Y CA 2.851 60.959 58.100 0.013 0.000 1.149 138 Y CB -0.320 38.145 38.460 0.007 0.000 0.976 138 Y HN 0.107 nan 8.280 nan 0.000 0.505 139 K N -0.144 120.329 120.400 0.122 0.000 2.128 139 K HA -0.016 4.305 4.320 0.001 0.000 0.202 139 K C 2.048 178.650 176.600 0.003 0.000 1.050 139 K CA 1.283 57.595 56.287 0.042 0.000 0.966 139 K CB -0.712 31.846 32.500 0.097 0.000 0.759 139 K HN 0.556 nan 8.250 nan 0.000 0.454 140 Q N -0.002 119.817 119.800 0.031 0.000 2.212 140 Q HA -0.007 4.334 4.340 0.001 0.000 0.199 140 Q C 0.826 176.836 176.000 0.016 0.000 0.950 140 Q CA 0.792 56.611 55.803 0.026 0.000 0.863 140 Q CB 0.284 29.048 28.738 0.043 0.000 0.944 140 Q HN 0.480 nan 8.270 nan 0.000 0.465 141 N N 0.758 119.467 118.700 0.015 0.000 2.370 141 N HA 0.012 4.753 4.740 0.001 0.000 0.198 141 N C -0.599 174.892 175.510 -0.031 0.000 1.156 141 N CA 0.291 53.350 53.050 0.015 0.000 0.839 141 N CB 0.374 38.886 38.487 0.042 0.000 0.989 141 N HN 0.238 nan 8.380 nan 0.000 0.468 142 Q N 0.691 120.449 119.800 -0.070 0.000 2.323 142 Q HA 0.155 4.495 4.340 0.001 0.000 0.257 142 Q C -0.639 175.331 176.000 -0.051 0.000 1.022 142 Q CA 0.017 55.749 55.803 -0.118 0.000 0.919 142 Q CB 0.611 29.247 28.738 -0.169 0.000 1.220 142 Q HN -0.242 nan 8.270 nan 0.000 0.427 143 K N 3.266 123.644 120.400 -0.037 0.000 2.404 143 K HA 0.125 4.446 4.320 0.001 0.000 0.257 143 K C -1.276 175.335 176.600 0.018 0.000 1.026 143 K CA -0.296 56.016 56.287 0.042 0.000 0.951 143 K CB 0.700 33.305 32.500 0.175 0.000 1.203 143 K HN 0.479 nan 8.250 nan 0.000 0.446 144 D N 2.952 123.355 120.400 0.004 0.000 2.699 144 D HA -0.184 4.457 4.640 0.001 0.000 0.239 144 D C 0.664 176.938 176.300 -0.043 0.000 1.136 144 D CA 1.679 55.676 54.000 -0.005 0.000 0.668 144 D CB -1.173 39.640 40.800 0.023 0.000 1.060 144 D HN 0.922 nan 8.370 nan 0.000 0.429 145 G N -0.627 108.126 108.800 -0.078 0.000 2.155 145 G HA2 -0.373 3.588 3.960 0.001 0.000 0.257 145 G HA3 -0.373 3.588 3.960 0.001 0.000 0.257 145 G C 0.219 175.017 174.900 -0.171 0.000 0.983 145 G CA 0.854 45.885 45.100 -0.114 0.000 0.676 145 G HN 0.509 nan 8.290 nan 0.000 0.528 146 K N -0.267 120.000 120.400 -0.223 0.000 2.270 146 K HA 0.707 5.028 4.320 0.001 0.000 0.255 146 K C -0.138 176.152 176.600 -0.517 0.000 0.936 146 K CA -0.817 55.229 56.287 -0.400 0.000 0.809 146 K CB 1.897 34.089 32.500 -0.512 0.000 1.131 146 K HN 0.178 nan 8.250 nan 0.000 0.427 147 I N 3.749 124.026 120.570 -0.490 0.000 2.355 147 I HA 0.187 4.358 4.170 0.001 0.000 0.288 147 I C -0.297 175.611 176.117 -0.348 0.000 0.999 147 I CA -0.522 60.571 61.300 -0.345 0.000 1.163 147 I CB 0.744 38.634 38.000 -0.183 0.000 1.316 147 I HN 0.697 nan 8.210 nan 0.000 0.454 148 Y N 3.006 123.298 120.300 -0.014 0.000 2.478 148 Y HA 0.176 4.727 4.550 0.001 0.000 0.261 148 Y C 1.205 177.115 175.900 0.018 0.000 1.127 148 Y CA 0.058 58.148 58.100 -0.017 0.000 1.288 148 Y CB 0.620 39.055 38.460 -0.041 0.000 1.084 148 Y HN 0.488 nan 8.280 nan 0.000 0.530 149 T N -0.021 114.626 114.554 0.155 0.000 2.982 149 T HA 0.631 4.982 4.350 0.001 0.000 0.321 149 T C -1.902 172.874 174.700 0.126 0.000 1.229 149 T CA -0.571 61.617 62.100 0.146 0.000 1.044 149 T CB 1.049 70.004 68.868 0.144 0.000 1.184 149 T HN -0.299 nan 8.240 nan 0.000 0.477 150 V N 4.963 124.964 119.914 0.145 0.000 2.482 150 V HA 0.401 4.522 4.120 0.001 0.000 0.295 150 V C -0.296 175.929 176.094 0.218 0.000 1.026 150 V CA -0.865 61.529 62.300 0.156 0.000 0.856 150 V CB 1.404 33.302 31.823 0.125 0.000 1.001 150 V HN 0.962 nan 8.190 nan 0.000 0.424 151 H N 3.426 122.562 119.070 0.109 0.000 2.723 151 H HA 0.190 4.747 4.556 0.001 0.000 0.294 151 H C 0.836 176.225 175.328 0.103 0.000 1.079 151 H CA -0.597 55.525 56.048 0.123 0.000 1.411 151 H CB 1.225 31.069 29.762 0.136 0.000 1.439 151 H HN 0.856 nan 8.280 nan 0.000 0.474 152 E N 2.682 122.970 120.200 0.148 0.000 2.268 152 E HA -0.129 4.222 4.350 0.001 0.000 0.195 152 E C -0.155 176.394 176.600 -0.086 0.000 0.995 152 E CA 0.774 57.184 56.400 0.016 0.000 0.836 152 E CB 0.175 29.884 29.700 0.015 0.000 0.763 152 E HN 0.597 nan 8.360 nan 0.000 0.491 153 Q N 0.577 120.192 119.800 -0.308 0.000 2.331 153 Q HA 0.351 4.691 4.340 0.001 0.000 0.267 153 Q C -1.149 174.557 176.000 -0.489 0.000 1.006 153 Q CA -0.987 54.614 55.803 -0.336 0.000 0.818 153 Q CB 1.661 30.223 28.738 -0.293 0.000 1.276 153 Q HN 0.059 nan 8.270 nan 0.000 0.450 154 L N 2.010 123.168 121.223 -0.108 0.000 2.426 154 L HA 0.142 4.483 4.340 0.001 0.000 0.271 154 L C -0.079 176.906 176.870 0.191 0.000 1.169 154 L CA 0.402 55.279 54.840 0.062 0.000 0.836 154 L CB 0.001 42.131 42.059 0.118 0.000 1.112 154 L HN 0.634 nan 8.230 nan 0.000 0.465 155 F N 2.545 122.615 119.950 0.199 0.000 2.666 155 F HA 0.118 4.646 4.527 0.001 0.000 0.362 155 F C 0.865 176.911 175.800 0.410 0.000 1.190 155 F CA 0.008 58.215 58.000 0.346 0.000 1.328 155 F CB -0.280 38.875 39.000 0.259 0.000 1.682 155 F HN 0.512 nan 8.300 nan 0.000 0.623 159 L N -3.037 117.855 121.223 -0.552 0.000 2.389 159 L HA 0.928 5.269 4.340 0.001 0.000 0.249 159 L C -2.007 174.480 176.870 -0.638 0.000 1.083 159 L CA -1.178 53.362 54.840 -0.499 0.000 0.876 159 L CB 2.001 43.780 42.059 -0.467 0.000 1.489 159 L HN 0.620 nan 8.230 nan 0.000 0.412 160 W N 0.664 121.834 121.300 -0.216 0.000 2.844 160 W HA 0.701 5.361 4.660 0.001 0.000 0.340 160 W C -1.056 175.504 176.519 0.068 0.000 1.093 160 W CA -0.284 57.029 57.345 -0.052 0.000 1.212 160 W CB 1.740 31.203 29.460 0.003 0.000 1.422 160 W HN 0.578 nan 8.180 nan 0.000 0.515 161 Y N 0.147 120.654 120.300 0.345 0.000 2.562 161 Y HA 0.516 5.067 4.550 0.001 0.000 0.345 161 Y C -0.983 175.120 175.900 0.338 0.000 1.045 161 Y CA -1.860 56.421 58.100 0.303 0.000 1.028 161 Y CB 1.238 39.518 38.460 -0.299 0.000 1.297 161 Y HN 0.407 nan 8.280 nan 0.000 0.463 162 N N 3.279 122.170 118.700 0.318 0.000 2.406 162 N HA 0.147 4.888 4.740 0.001 0.000 0.251 162 N C 0.182 175.733 175.510 0.069 0.000 1.069 162 N CA -0.035 53.023 53.050 0.012 0.000 0.947 162 N CB 1.074 39.574 38.487 0.022 0.000 1.111 162 N HN 0.927 nan 8.380 nan 0.000 0.497 163 K N 2.025 122.288 120.400 -0.227 0.000 2.097 163 K HA -0.127 4.194 4.320 0.001 0.000 0.206 163 K C 0.496 177.161 176.600 0.108 0.000 1.049 163 K CA 1.263 57.511 56.287 -0.066 0.000 0.933 163 K CB 0.297 32.697 32.500 -0.167 0.000 0.717 163 K HN 0.499 nan 8.250 nan 0.000 0.442 164 D N 0.943 121.372 120.400 0.049 0.000 2.123 164 D HA -0.078 4.563 4.640 0.001 0.000 0.200 164 D C 1.930 178.291 176.300 0.101 0.000 0.976 164 D CA 0.945 54.977 54.000 0.054 0.000 0.831 164 D CB -0.181 40.616 40.800 -0.004 0.000 0.974 164 D HN 0.149 nan 8.370 nan 0.000 0.469 165 I N 0.111 120.761 120.570 0.133 0.000 2.226 165 I HA -0.255 3.916 4.170 0.001 0.000 0.245 165 I C 2.089 178.297 176.117 0.151 0.000 1.100 165 I CA 0.770 62.142 61.300 0.120 0.000 1.374 165 I CB -0.197 37.867 38.000 0.107 0.000 1.057 165 I HN -0.127 nan 8.210 nan 0.000 0.413 166 F N 0.999 121.018 119.950 0.115 0.000 2.102 166 F HA -0.216 4.312 4.527 0.002 0.000 0.298 166 F C 2.628 178.480 175.800 0.088 0.000 1.105 166 F CA 1.543 59.624 58.000 0.136 0.000 1.239 166 F CB -0.864 38.264 39.000 0.213 0.000 0.991 166 F HN -0.004 nan 8.300 nan 0.000 0.474 167 A N -0.171 122.807 122.820 0.263 0.000 1.902 167 A HA -0.212 4.109 4.320 0.001 0.000 0.217 167 A C 2.217 179.855 177.584 0.089 0.000 1.181 167 A CA 1.743 53.870 52.037 0.149 0.000 0.623 167 A CB -0.612 18.454 19.000 0.110 0.000 0.818 167 A HN 0.346 nan 8.150 nan 0.000 0.443 168 K N -0.505 119.938 120.400 0.072 0.000 2.148 168 K HA 0.022 4.343 4.320 0.001 0.000 0.204 168 K C 2.057 178.667 176.600 0.017 0.000 1.050 168 K CA 0.988 57.295 56.287 0.035 0.000 0.942 168 K CB -0.220 32.294 32.500 0.023 0.000 0.724 168 K HN 0.436 nan 8.250 nan 0.000 0.446 169 A N 0.561 123.385 122.820 0.007 0.000 2.167 169 A HA 0.127 4.448 4.320 0.001 0.000 0.214 169 A C 1.385 178.966 177.584 -0.006 0.000 1.151 169 A CA 0.863 52.884 52.037 -0.026 0.000 0.735 169 A CB -0.374 18.570 19.000 -0.094 0.000 0.802 169 A HN 0.396 nan 8.150 nan 0.000 0.467 170 G N -1.451 107.367 108.800 0.031 0.000 2.221 170 G HA2 0.092 4.053 3.960 0.001 0.000 0.265 170 G HA3 0.092 4.053 3.960 0.001 0.000 0.265 170 G C 0.259 175.195 174.900 0.061 0.000 1.041 170 G CA 0.493 45.621 45.100 0.046 0.000 0.807 170 G HN 1.547 nan 8.290 nan 0.000 0.502 171 A N -0.207 122.663 122.820 0.083 0.000 2.306 171 A HA 0.721 5.042 4.320 0.001 0.000 0.314 171 A C 0.654 178.409 177.584 0.286 0.000 1.164 171 A CA -0.426 51.679 52.037 0.115 0.000 0.822 171 A CB 0.624 19.578 19.000 -0.076 0.000 1.130 171 A HN 0.416 nan 8.150 nan 0.000 0.496 172 K N 1.814 122.394 120.400 0.300 0.000 2.484 172 K HA 0.156 4.477 4.320 0.001 0.000 0.280 172 K C 0.691 177.485 176.600 0.323 0.000 1.013 172 K CA 0.556 57.022 56.287 0.299 0.000 1.029 172 K CB 0.216 32.932 32.500 0.360 0.000 0.902 172 K HN 0.853 nan 8.250 nan 0.000 0.481 173 T N 0.719 115.216 114.554 -0.095 0.000 2.868 173 T HA 0.117 4.468 4.350 0.001 0.000 0.292 173 T C -1.831 172.071 174.700 -1.329 0.000 1.028 173 T CA -1.873 59.806 62.100 -0.701 0.000 1.059 173 T CB 0.990 69.480 68.868 -0.630 0.000 0.991 173 T HN 0.257 nan 8.240 nan 0.000 0.531 174 P HA -0.185 nan 4.420 nan 0.000 0.217 174 P C 1.332 178.043 177.300 -0.983 0.000 1.148 174 P CA 1.374 63.245 63.100 -2.048 0.000 0.834 174 P CB -0.081 30.716 31.700 -1.504 0.000 0.783 175 D N -0.878 119.111 120.400 -0.685 0.000 2.350 175 D HA -0.168 4.472 4.640 0.001 0.000 0.216 175 D C 1.324 177.487 176.300 -0.229 0.000 0.968 175 D CA 0.912 54.702 54.000 -0.350 0.000 0.894 175 D CB -0.614 40.030 40.800 -0.260 0.000 0.909 175 D HN 0.329 nan 8.370 nan 0.000 0.520 176 Q N -0.807 118.828 119.800 -0.276 0.000 2.319 176 Q HA 0.052 4.392 4.340 0.001 0.000 0.202 176 Q C -0.125 175.953 176.000 0.130 0.000 0.896 176 Q CA -0.260 55.505 55.803 -0.064 0.000 0.942 176 Q CB 0.305 29.025 28.738 -0.029 0.000 1.083 176 Q HN 0.261 nan 8.270 nan 0.000 0.510 177 W N 2.296 123.586 121.300 -0.016 0.000 2.290 177 W HA 0.183 4.843 4.660 0.000 0.000 0.408 177 W C 0.474 177.008 176.519 0.025 0.000 0.966 177 W CA -1.022 56.335 57.345 0.021 0.000 1.579 177 W CB -0.571 28.908 29.460 0.032 0.000 1.662 177 W HN 0.158 nan 8.180 nan 0.000 0.341 178 N N 0.924 119.761 118.700 0.230 0.000 2.376 178 N HA -0.058 4.683 4.740 0.001 0.000 0.177 178 N C 0.853 176.453 175.510 0.149 0.000 1.024 178 N CA 0.856 53.996 53.050 0.149 0.000 0.893 178 N CB 0.385 38.935 38.487 0.104 0.000 0.980 178 N HN 0.276 nan 8.380 nan 0.000 0.439 179 T N -4.750 109.903 114.554 0.165 0.000 2.887 179 T HA 0.160 4.511 4.350 0.001 0.000 0.292 179 T C 0.614 175.433 174.700 0.198 0.000 1.087 179 T CA -0.870 61.332 62.100 0.170 0.000 1.009 179 T CB 1.636 70.587 68.868 0.139 0.000 1.203 179 T HN 0.158 nan 8.240 nan 0.000 0.518 180 W N 1.036 122.362 121.300 0.044 0.000 2.338 180 W HA -0.149 4.512 4.660 0.002 0.000 0.304 180 W C 0.698 177.252 176.519 0.059 0.000 1.212 180 W CA 1.938 59.315 57.345 0.055 0.000 1.264 180 W CB -0.336 29.147 29.460 0.038 0.000 1.142 180 W HN 0.735 nan 8.180 nan 0.000 0.512 181 D N 0.580 121.047 120.400 0.112 0.000 2.178 181 D HA -0.185 4.456 4.640 0.001 0.000 0.201 181 D C 1.586 177.814 176.300 -0.120 0.000 0.980 181 D CA 1.606 55.598 54.000 -0.013 0.000 0.842 181 D CB -0.677 40.164 40.800 0.068 0.000 0.948 181 D HN 0.154 nan 8.370 nan 0.000 0.472 182 D N -0.193 120.166 120.400 -0.068 0.000 2.117 182 D HA -0.154 4.487 4.640 0.001 0.000 0.197 182 D C 1.848 177.938 176.300 -0.350 0.000 0.987 182 D CA 0.458 54.416 54.000 -0.070 0.000 0.829 182 D CB -0.419 40.449 40.800 0.113 0.000 0.961 182 D HN 0.230 nan 8.370 nan 0.000 0.460 183 F N 1.945 121.397 119.950 -0.830 0.000 2.102 183 F HA -0.209 4.320 4.527 0.003 0.000 0.298 183 F C 2.473 177.737 175.800 -0.894 0.000 1.105 183 F CA 2.261 59.406 58.000 -1.426 0.000 1.239 183 F CB -0.832 37.298 39.000 -1.449 0.000 0.991 183 F HN -0.022 nan 8.300 nan 0.000 0.474 184 T N -1.763 112.187 114.554 -1.007 0.000 2.867 184 T HA -0.191 4.160 4.350 0.001 0.000 0.268 184 T C 1.774 176.185 174.700 -0.483 0.000 1.057 184 T CA 1.533 63.147 62.100 -0.810 0.000 1.136 184 T CB -0.673 67.893 68.868 -0.504 0.000 0.874 184 T HN 0.508 nan 8.240 nan 0.000 0.466 185 Q N 1.172 120.763 119.800 -0.348 0.000 2.172 185 Q HA 0.292 4.633 4.340 0.001 0.000 0.200 185 Q C 1.643 177.530 176.000 -0.189 0.000 0.964 185 Q CA 0.791 56.474 55.803 -0.201 0.000 0.855 185 Q CB -0.324 28.348 28.738 -0.110 0.000 0.918 185 Q HN 0.753 nan 8.270 nan 0.000 0.444 189 S N 0.620 116.245 115.700 -0.125 0.000 2.370 189 S HA -0.115 4.356 4.470 0.001 0.000 0.226 189 S C 1.720 176.252 174.600 -0.114 0.000 1.033 189 S CA 1.792 59.932 58.200 -0.101 0.000 1.011 189 S CB -0.436 62.711 63.200 -0.089 0.000 0.852 189 S HN 0.506 nan 8.310 nan 0.000 0.457 190 I N 0.960 121.432 120.570 -0.164 0.000 2.439 190 I HA -0.101 4.070 4.170 0.001 0.000 0.251 190 I C 2.486 178.538 176.117 -0.107 0.000 1.139 190 I CA 0.945 62.143 61.300 -0.169 0.000 1.438 190 I CB -0.176 37.666 38.000 -0.262 0.000 1.085 190 I HN 0.139 nan 8.210 nan 0.000 0.427 191 R N 0.678 121.119 120.500 -0.098 0.000 2.189 191 R HA -0.096 4.245 4.340 0.001 0.000 0.218 191 R C 1.993 178.264 176.300 -0.049 0.000 1.074 191 R CA 0.729 56.790 56.100 -0.066 0.000 0.991 191 R CB -0.139 30.118 30.300 -0.072 0.000 0.883 191 R HN 0.315 nan 8.270 nan 0.000 0.457 192 K N 0.395 120.763 120.400 -0.054 0.000 2.362 192 K HA -0.056 4.265 4.320 0.001 0.000 0.200 192 K C 0.457 177.039 176.600 -0.031 0.000 1.046 192 K CA 0.746 57.009 56.287 -0.039 0.000 0.952 192 K CB 0.201 32.678 32.500 -0.040 0.000 0.753 192 K HN 0.159 nan 8.250 nan 0.000 0.466 193 Q N 1.849 121.627 119.800 -0.035 0.000 2.259 193 Q HA 0.054 4.395 4.340 0.001 0.000 0.249 193 Q C -0.431 175.559 176.000 -0.016 0.000 0.914 193 Q CA -0.086 55.702 55.803 -0.026 0.000 0.904 193 Q CB 1.228 29.947 28.738 -0.032 0.000 1.213 193 Q HN 0.251 nan 8.270 nan 0.000 0.428 194 D N -1.197 119.199 120.400 -0.008 0.000 2.268 194 D HA 0.455 5.096 4.640 0.001 0.000 0.249 194 D C 0.695 176.999 176.300 0.008 0.000 1.008 194 D CA -0.239 53.763 54.000 0.003 0.000 0.939 194 D CB 1.772 42.574 40.800 0.003 0.000 1.170 194 D HN 0.658 nan 8.370 nan 0.000 0.468 195 G N -0.128 108.686 108.800 0.023 0.000 2.279 195 G HA2 -0.200 3.761 3.960 0.001 0.000 0.223 195 G HA3 -0.200 3.761 3.960 0.001 0.000 0.223 195 G C 0.174 175.099 174.900 0.043 0.000 1.015 195 G CA 0.273 45.390 45.100 0.029 0.000 0.621 195 G HN 1.309 nan 8.290 nan 0.000 0.506 196 V N -0.776 119.155 119.914 0.030 0.000 2.680 196 V HA 0.895 5.016 4.120 0.001 0.000 0.309 196 V C -0.176 175.953 176.094 0.058 0.000 1.052 196 V CA -1.135 61.169 62.300 0.006 0.000 0.908 196 V CB 1.392 33.183 31.823 -0.054 0.000 1.001 196 V HN 1.218 nan 8.190 nan 0.000 0.431 197 Y N 2.816 123.115 120.300 -0.002 0.000 2.488 197 Y HA 0.917 5.468 4.550 0.001 0.000 0.325 197 Y C 1.183 177.062 175.900 -0.034 0.000 1.204 197 Y CA -0.462 57.612 58.100 -0.042 0.000 1.229 197 Y CB 1.341 39.769 38.460 -0.054 0.000 1.274 197 Y HN 0.817 nan 8.280 nan 0.000 0.493 198 A N 2.382 125.204 122.820 0.004 0.000 1.832 198 A HA 0.153 4.473 4.320 0.001 0.000 0.214 198 A C 0.135 177.790 177.584 0.118 0.000 1.200 198 A CA 1.790 53.817 52.037 -0.017 0.000 0.610 198 A CB -0.898 18.048 19.000 -0.089 0.000 0.842 198 A HN 0.940 nan 8.150 nan 0.000 0.444 199 F N -4.185 115.869 119.950 0.172 0.000 2.662 199 F HA 0.676 5.204 4.527 0.001 0.000 0.312 199 F C 0.072 176.008 175.800 0.226 0.000 1.113 199 F CA -1.075 57.006 58.000 0.135 0.000 0.951 199 F CB 0.740 39.831 39.000 0.151 0.000 1.344 199 F HN 0.227 nan 8.300 nan 0.000 0.462 200 G N 0.600 109.507 108.800 0.179 0.000 2.380 200 G HA2 0.563 4.524 3.960 0.001 0.000 0.262 200 G HA3 0.563 4.524 3.960 0.001 0.000 0.262 200 G C -0.925 173.910 174.900 -0.109 0.000 1.243 200 G CA -0.060 44.611 45.100 -0.715 0.000 0.865 200 G HN 1.049 nan 8.290 nan 0.000 0.513 201 A N 1.159 123.957 122.820 -0.037 0.000 2.322 201 A HA 1.046 5.367 4.320 0.001 0.000 0.327 201 A C 0.771 178.557 177.584 0.336 0.000 1.134 201 A CA 0.397 52.607 52.037 0.289 0.000 0.831 201 A CB 1.494 20.665 19.000 0.284 0.000 1.288 201 A HN 2.340 nan 8.150 nan 0.000 0.472 202 G N -0.386 108.589 108.800 0.292 0.000 2.130 202 G HA2 -0.134 3.827 3.960 0.001 0.000 0.151 202 G HA3 -0.134 3.827 3.960 0.001 0.000 0.151 202 G C 0.926 175.950 174.900 0.206 0.000 1.173 202 G CA 0.551 45.805 45.100 0.255 0.000 1.278 202 G HN 0.880 nan 8.290 nan 0.000 0.479 203 E N 1.529 121.868 120.200 0.232 0.000 2.058 203 E HA -0.086 4.265 4.350 0.001 0.000 0.194 203 E C -0.218 176.517 176.600 0.226 0.000 0.997 203 E CA 1.995 58.514 56.400 0.199 0.000 0.801 203 E CB -0.449 29.397 29.700 0.244 0.000 0.746 203 E HN 0.298 nan 8.360 nan 0.000 0.450 204 P HA -0.119 nan 4.420 nan 0.000 0.222 204 P C 1.347 178.738 177.300 0.152 0.000 1.147 204 P CA 1.663 64.953 63.100 0.315 0.000 0.790 204 P CB -0.094 31.897 31.700 0.486 0.000 0.780 205 S N -1.194 114.594 115.700 0.147 0.000 2.453 205 S HA -0.074 4.397 4.470 0.001 0.000 0.231 205 S C 1.890 176.482 174.600 -0.013 0.000 1.005 205 S CA 0.355 58.586 58.200 0.052 0.000 0.949 205 S CB -1.425 61.871 63.200 0.160 0.000 0.774 205 S HN 0.112 nan 8.310 nan 0.000 0.510 206 I N 1.443 122.019 120.570 0.011 0.000 2.614 206 I HA -0.103 4.068 4.170 0.001 0.000 0.258 206 I C 2.127 178.242 176.117 -0.003 0.000 1.189 206 I CA 0.650 61.962 61.300 0.021 0.000 1.462 206 I CB 0.002 37.998 38.000 -0.007 0.000 1.092 206 I HN 0.182 nan 8.210 nan 0.000 0.442 207 R N 0.438 120.889 120.500 -0.082 0.000 2.148 207 R HA -0.053 4.288 4.340 0.001 0.000 0.223 207 R C 2.062 178.072 176.300 -0.483 0.000 1.088 207 R CA 1.012 56.974 56.100 -0.231 0.000 0.985 207 R CB -0.899 29.340 30.300 -0.102 0.000 0.880 207 R HN 0.405 nan 8.270 nan 0.000 0.451 208 L N -0.351 120.623 121.223 -0.415 0.000 2.072 208 L HA -0.082 4.258 4.340 0.001 0.000 0.205 208 L C 2.348 179.093 176.870 -0.209 0.000 1.079 208 L CA 0.979 55.620 54.840 -0.331 0.000 0.752 208 L CB -0.456 41.459 42.059 -0.241 0.000 0.906 208 L HN 0.009 nan 8.230 nan 0.000 0.436 209 F N 1.097 120.883 119.950 -0.273 0.000 2.102 209 F HA -0.243 4.285 4.527 0.001 0.000 0.298 209 F C 2.251 177.875 175.800 -0.294 0.000 1.105 209 F CA 2.018 59.850 58.000 -0.280 0.000 1.239 209 F CB -0.433 38.432 39.000 -0.224 0.000 0.991 209 F HN 0.081 nan 8.300 nan 0.000 0.474 210 N N -1.001 117.537 118.700 -0.271 0.000 2.094 210 N HA -0.230 4.511 4.740 0.001 0.000 0.191 210 N C 1.665 176.910 175.510 -0.442 0.000 1.023 210 N CA 2.128 54.955 53.050 -0.371 0.000 0.857 210 N CB -0.128 38.215 38.487 -0.242 0.000 1.013 210 N HN 0.515 nan 8.380 nan 0.000 0.426 211 T N -2.690 111.586 114.554 -0.464 0.000 3.009 211 T HA 0.035 4.386 4.350 0.001 0.000 0.258 211 T C 1.858 176.376 174.700 -0.303 0.000 1.063 211 T CA 0.403 62.256 62.100 -0.412 0.000 1.139 211 T CB -0.364 68.136 68.868 -0.614 0.000 0.890 211 T HN 0.019 nan 8.240 nan 0.000 0.471 212 V N 0.766 120.468 119.914 -0.353 0.000 2.667 212 V HA 0.103 4.224 4.120 0.001 0.000 0.252 212 V C 2.302 178.169 176.094 -0.378 0.000 1.065 212 V CA 0.954 63.047 62.300 -0.346 0.000 1.083 212 V CB -0.407 31.075 31.823 -0.569 0.000 0.692 212 V HN 0.437 nan 8.190 nan 0.000 0.468 213 L N 1.209 122.132 121.223 -0.500 0.000 2.093 213 L HA 0.078 4.419 4.340 0.001 0.000 0.208 213 L C 2.215 178.930 176.870 -0.258 0.000 1.085 213 L CA 2.280 56.854 54.840 -0.443 0.000 0.755 213 L CB -1.128 40.549 42.059 -0.637 0.000 0.904 213 L HN 0.332 nan 8.230 nan 0.000 0.435 214 G N -2.606 106.049 108.800 -0.242 0.000 2.990 214 G HA2 -0.138 3.823 3.960 0.001 0.000 0.206 214 G HA3 -0.138 3.823 3.960 0.001 0.000 0.206 214 G C 1.319 176.158 174.900 -0.101 0.000 1.169 214 G CA 0.771 45.780 45.100 -0.151 0.000 0.819 214 G HN 0.354 nan 8.290 nan 0.000 0.517 215 T N 0.134 114.624 114.554 -0.107 0.000 3.081 215 T HA 0.136 4.487 4.350 0.001 0.000 0.255 215 T C 1.311 175.985 174.700 -0.042 0.000 1.113 215 T CA 1.158 63.222 62.100 -0.060 0.000 1.082 215 T CB -0.028 68.805 68.868 -0.057 0.000 0.939 215 T HN 0.473 nan 8.240 nan 0.000 0.506 216 T N -1.786 112.737 114.554 -0.053 0.000 2.916 216 T HA 0.488 4.839 4.350 0.001 0.000 0.292 216 T C 0.774 175.460 174.700 -0.023 0.000 1.055 216 T CA -0.844 61.237 62.100 -0.031 0.000 1.009 216 T CB 1.790 70.640 68.868 -0.030 0.000 1.118 216 T HN -0.222 nan 8.240 nan 0.000 0.497 217 E N 1.086 121.280 120.200 -0.010 0.000 2.077 217 E HA -0.142 4.208 4.350 0.001 0.000 0.193 217 E C 1.766 178.369 176.600 0.005 0.000 0.989 217 E CA 1.216 57.614 56.400 -0.002 0.000 0.800 217 E CB -0.258 29.443 29.700 0.002 0.000 0.746 217 E HN 0.581 nan 8.360 nan 0.000 0.452 218 N N 0.367 119.072 118.700 0.008 0.000 2.166 218 N HA -0.113 4.628 4.740 0.001 0.000 0.186 218 N C 1.887 177.418 175.510 0.036 0.000 1.019 218 N CA 1.312 54.376 53.050 0.022 0.000 0.856 218 N CB -0.644 37.856 38.487 0.021 0.000 0.993 218 N HN 0.253 nan 8.380 nan 0.000 0.426 219 G N 0.805 109.612 108.800 0.011 0.000 2.421 219 G HA2 -0.189 3.772 3.960 0.001 0.000 0.217 219 G HA3 -0.189 3.772 3.960 0.001 0.000 0.217 219 G C 1.743 176.646 174.900 0.005 0.000 1.143 219 G CA 0.210 45.312 45.100 0.003 0.000 0.784 219 G HN 0.277 nan 8.290 nan 0.000 0.541 220 R N 0.748 121.242 120.500 -0.010 0.000 2.075 220 R HA -0.016 4.325 4.340 0.001 0.000 0.232 220 R C 2.612 178.927 176.300 0.025 0.000 1.126 220 R CA 1.513 57.605 56.100 -0.014 0.000 0.963 220 R CB -0.210 30.079 30.300 -0.019 0.000 0.858 220 R HN 0.505 nan 8.270 nan 0.000 0.435 221 K N 0.215 120.641 120.400 0.044 0.000 2.288 221 K HA -0.057 4.264 4.320 0.001 0.000 0.201 221 K C 1.737 178.408 176.600 0.120 0.000 1.048 221 K CA 0.810 57.135 56.287 0.064 0.000 0.956 221 K CB -0.086 32.442 32.500 0.047 0.000 0.746 221 K HN -0.033 nan 8.250 nan 0.000 0.461 222 L N 1.691 123.012 121.223 0.164 0.000 2.042 222 L HA -0.070 4.271 4.340 0.001 0.000 0.210 222 L C 1.947 179.118 176.870 0.501 0.000 1.076 222 L CA 1.563 56.589 54.840 0.310 0.000 0.749 222 L CB -0.446 41.839 42.059 0.376 0.000 0.893 222 L HN 0.224 nan 8.230 nan 0.000 0.432 223 L N -1.043 120.339 121.223 0.265 0.000 2.627 223 L HA -0.012 4.329 4.340 0.001 0.000 0.232 223 L C 1.383 178.273 176.870 0.033 0.000 1.150 223 L CA 0.073 54.933 54.840 0.034 0.000 0.917 223 L CB -0.301 41.641 42.059 -0.196 0.000 1.104 223 L HN 0.205 nan 8.230 nan 0.000 0.445 224 D N -0.455 120.015 120.400 0.116 0.000 2.355 224 D HA 0.074 4.715 4.640 0.001 0.000 0.206 224 D C 0.738 177.108 176.300 0.117 0.000 1.010 224 D CA 0.676 54.724 54.000 0.081 0.000 0.875 224 D CB 0.802 41.640 40.800 0.064 0.000 0.966 224 D HN 0.105 nan 8.370 nan 0.000 0.512 225 K N 0.682 121.200 120.400 0.196 0.000 2.352 225 K HA 0.476 4.797 4.320 0.001 0.000 0.240 225 K C -2.629 174.156 176.600 0.308 0.000 1.017 225 K CA -2.062 54.336 56.287 0.184 0.000 0.851 225 K CB 0.943 33.515 32.500 0.119 0.000 1.261 225 K HN -0.241 nan 8.250 nan 0.000 0.451 226 P HA -0.008 nan 4.420 nan 0.000 0.267 226 P C -0.291 176.986 177.300 -0.038 0.000 1.201 226 P CA -0.427 62.786 63.100 0.188 0.000 0.775 226 P CB 0.326 32.076 31.700 0.083 0.000 0.854 227 L N 3.038 124.039 121.223 -0.370 0.000 2.416 227 L HA 0.317 4.658 4.340 0.001 0.000 0.272 227 L C 0.396 177.038 176.870 -0.380 0.000 1.161 227 L CA 0.870 55.281 54.840 -0.716 0.000 0.845 227 L CB -0.110 41.265 42.059 -1.139 0.000 1.119 227 L HN 0.507 nan 8.230 nan 0.000 0.464 228 T N 0.518 114.862 114.554 -0.350 0.000 2.942 228 T HA 0.440 4.790 4.350 0.001 0.000 0.289 228 T C 0.932 175.461 174.700 -0.285 0.000 1.044 228 T CA -0.772 61.182 62.100 -0.243 0.000 1.023 228 T CB 1.310 70.084 68.868 -0.157 0.000 1.123 228 T HN 0.610 nan 8.240 nan 0.000 0.512 229 K N 0.445 120.717 120.400 -0.213 0.000 2.063 229 K HA -0.125 4.196 4.320 0.001 0.000 0.208 229 K C 2.326 178.799 176.600 -0.211 0.000 1.048 229 K CA 1.814 57.976 56.287 -0.209 0.000 0.928 229 K CB -0.043 32.372 32.500 -0.142 0.000 0.713 229 K HN 0.766 nan 8.250 nan 0.000 0.442 230 E N 0.205 120.306 120.200 -0.164 0.000 2.150 230 E HA -0.135 4.216 4.350 0.001 0.000 0.193 230 E C 2.112 178.615 176.600 -0.162 0.000 0.985 230 E CA 1.486 57.806 56.400 -0.133 0.000 0.814 230 E CB -0.531 29.116 29.700 -0.088 0.000 0.752 230 E HN 0.386 nan 8.360 nan 0.000 0.466 231 G N 1.958 110.627 108.800 -0.217 0.000 2.408 231 G HA2 -0.162 3.799 3.960 0.001 0.000 0.217 231 G HA3 -0.162 3.799 3.960 0.001 0.000 0.217 231 G C 1.684 176.298 174.900 -0.477 0.000 1.150 231 G CA 0.552 45.505 45.100 -0.245 0.000 0.776 231 G HN 0.239 nan 8.290 nan 0.000 0.542 232 I N 0.055 120.192 120.570 -0.723 0.000 3.164 232 I HA -0.016 4.154 4.170 0.001 0.000 0.278 232 I C 2.044 177.837 176.117 -0.540 0.000 1.320 232 I CA 1.060 61.669 61.300 -1.153 0.000 1.422 232 I CB 0.147 37.683 38.000 -0.774 0.000 1.066 232 I HN 0.276 nan 8.210 nan 0.000 0.503 233 E N 0.143 120.191 120.200 -0.253 0.000 2.642 233 E HA -0.014 4.337 4.350 0.001 0.000 0.206 233 E C 0.253 176.836 176.600 -0.029 0.000 0.939 233 E CA 0.332 56.673 56.400 -0.097 0.000 1.372 233 E CB 0.714 30.344 29.700 -0.118 0.000 1.334 233 E HN 0.199 nan 8.360 nan 0.000 0.709 234 S N 1.650 117.340 115.700 -0.017 0.000 4.257 234 S HA -0.258 4.213 4.470 0.001 0.000 0.315 234 S C 0.652 175.303 174.600 0.085 0.000 0.769 234 S CA 1.245 59.464 58.200 0.032 0.000 1.283 234 S CB -0.500 62.723 63.200 0.038 0.000 2.039 234 S HN 0.516 nan 8.310 nan 0.000 0.409 235 K N 3.138 123.572 120.400 0.057 0.000 2.097 235 K HA -0.191 4.130 4.320 0.001 0.000 0.206 235 K C 1.809 178.445 176.600 0.061 0.000 1.049 235 K CA 2.060 58.378 56.287 0.052 0.000 0.933 235 K CB -0.234 32.282 32.500 0.027 0.000 0.717 235 K HN 0.769 nan 8.250 nan 0.000 0.442 236 E N 0.070 120.306 120.200 0.060 0.000 2.085 236 E HA -0.175 4.176 4.350 0.001 0.000 0.194 236 E C 1.631 178.265 176.600 0.057 0.000 0.994 236 E CA 1.531 57.950 56.400 0.031 0.000 0.801 236 E CB -0.296 29.418 29.700 0.023 0.000 0.743 236 E HN 0.349 nan 8.360 nan 0.000 0.453 237 F N 0.601 120.561 119.950 0.015 0.000 2.134 237 F HA -0.170 4.358 4.527 0.002 0.000 0.299 237 F C 2.147 178.023 175.800 0.126 0.000 1.097 237 F CA 1.369 59.427 58.000 0.096 0.000 1.264 237 F CB -0.157 38.899 39.000 0.093 0.000 1.001 237 F HN 0.044 nan 8.300 nan 0.000 0.479 238 A N -0.295 122.704 122.820 0.299 0.000 1.897 238 A HA -0.151 4.170 4.320 0.001 0.000 0.215 238 A C 1.895 179.524 177.584 0.075 0.000 1.181 238 A CA 1.821 53.971 52.037 0.187 0.000 0.620 238 A CB -0.830 18.248 19.000 0.131 0.000 0.821 238 A HN 0.379 nan 8.150 nan 0.000 0.443 239 D N 0.276 120.692 120.400 0.026 0.000 2.117 239 D HA -0.030 4.611 4.640 0.001 0.000 0.198 239 D C 2.236 178.466 176.300 -0.116 0.000 0.982 239 D CA 1.484 55.458 54.000 -0.043 0.000 0.828 239 D CB -0.458 40.306 40.800 -0.060 0.000 0.967 239 D HN 0.406 nan 8.370 nan 0.000 0.464 240 A N 0.821 123.555 122.820 -0.143 0.000 1.858 240 A HA -0.151 4.170 4.320 0.001 0.000 0.216 240 A C 2.144 179.704 177.584 -0.039 0.000 1.190 240 A CA 0.943 52.835 52.037 -0.242 0.000 0.617 240 A CB -0.848 17.886 19.000 -0.444 0.000 0.827 240 A HN 0.167 nan 8.150 nan 0.000 0.443 241 L N -0.058 121.239 121.223 0.123 0.000 2.021 241 L HA -0.124 4.217 4.340 0.001 0.000 0.215 241 L C 1.532 178.408 176.870 0.009 0.000 1.074 241 L CA 1.990 56.865 54.840 0.058 0.000 0.760 241 L CB -0.718 41.351 42.059 0.016 0.000 0.889 241 L HN 0.486 nan 8.230 nan 0.000 0.433 247 E N 1.658 122.030 120.200 0.288 0.000 2.107 247 E HA 0.005 4.356 4.350 0.001 0.000 0.191 247 E C 1.515 178.305 176.600 0.317 0.000 0.982 247 E CA 1.199 57.790 56.400 0.319 0.000 0.809 247 E CB 0.076 30.076 29.700 0.499 0.000 0.756 247 E HN 0.182 nan 8.360 nan 0.000 0.459 248 I N 0.938 121.703 120.570 0.324 0.000 2.315 248 I HA -0.188 3.982 4.170 0.001 0.000 0.248 248 I C 2.436 178.620 176.117 0.113 0.000 1.117 248 I CA 1.264 62.718 61.300 0.257 0.000 1.404 248 I CB -0.485 37.661 38.000 0.243 0.000 1.071 248 I HN 0.237 nan 8.210 nan 0.000 0.419 249 Q N 0.003 119.863 119.800 0.100 0.000 2.083 249 Q HA -0.130 4.211 4.340 0.001 0.000 0.198 249 Q C 2.298 178.312 176.000 0.024 0.000 0.969 249 Q CA 1.504 57.339 55.803 0.053 0.000 0.838 249 Q CB -0.101 28.670 28.738 0.054 0.000 0.900 249 Q HN 0.523 nan 8.270 nan 0.000 0.436 250 A N 0.676 123.516 122.820 0.032 0.000 2.015 250 A HA -0.191 4.129 4.320 0.001 0.000 0.219 250 A C 1.705 179.256 177.584 -0.054 0.000 1.163 250 A CA 1.600 53.635 52.037 -0.004 0.000 0.646 250 A CB -0.653 18.350 19.000 0.005 0.000 0.806 250 A HN 0.465 nan 8.150 nan 0.000 0.448 251 N N -0.561 118.087 118.700 -0.086 0.000 2.381 251 N HA 0.182 4.922 4.740 0.001 0.000 0.182 251 N C 0.600 176.011 175.510 -0.165 0.000 1.025 251 N CA 1.309 54.217 53.050 -0.236 0.000 0.888 251 N CB -0.039 38.151 38.487 -0.494 0.000 0.965 251 N HN 0.774 nan 8.380 nan 0.000 0.438 252 G N -1.618 107.129 108.800 -0.089 0.000 2.911 252 G HA2 -0.161 3.800 3.960 0.001 0.000 0.686 252 G HA3 -0.161 3.800 3.960 0.001 0.000 0.686 252 G C 0.552 175.419 174.900 -0.053 0.000 1.136 252 G CA 0.032 45.092 45.100 -0.067 0.000 0.764 252 G HN 0.367 nan 8.290 nan 0.000 0.626 253 S N 1.095 116.778 115.700 -0.028 0.000 2.419 253 S HA -0.091 4.380 4.470 0.001 0.000 0.233 253 S C 1.950 176.538 174.600 -0.020 0.000 1.016 253 S CA 1.686 59.879 58.200 -0.012 0.000 0.974 253 S CB -0.037 63.160 63.200 -0.004 0.000 0.786 253 S HN 0.853 nan 8.310 nan 0.000 0.492 254 K N 1.699 122.072 120.400 -0.046 0.000 2.280 254 K HA -0.006 4.315 4.320 0.001 0.000 0.202 254 K C 0.406 176.949 176.600 -0.096 0.000 1.047 254 K CA 1.283 57.532 56.287 -0.063 0.000 0.942 254 K CB -0.254 32.199 32.500 -0.078 0.000 0.739 254 K HN 0.549 nan 8.250 nan 0.000 0.457 255 N N -0.758 117.868 118.700 -0.123 0.000 2.273 255 N HA 0.110 4.851 4.740 0.001 0.000 0.231 255 N C -0.029 175.482 175.510 0.002 0.000 1.134 255 N CA -0.134 52.805 53.050 -0.185 0.000 0.856 255 N CB 1.339 39.600 38.487 -0.377 0.000 1.068 255 N HN 0.061 nan 8.380 nan 0.000 0.510 256 A N 0.003 122.874 122.820 0.084 0.000 2.508 256 A HA 0.375 4.696 4.320 0.001 0.000 0.257 256 A C 1.281 178.991 177.584 0.210 0.000 1.226 256 A CA -0.400 51.740 52.037 0.171 0.000 0.947 256 A CB 0.098 19.164 19.000 0.110 0.000 1.079 256 A HN 0.235 nan 8.150 nan 0.000 0.531 257 G N 0.293 109.203 108.800 0.184 0.000 3.717 257 G HA2 0.509 4.470 3.960 0.001 0.000 0.258 257 G HA3 0.509 4.470 3.960 0.001 0.000 0.258 257 G C 0.308 175.244 174.900 0.060 0.000 1.088 257 G CA 0.447 45.610 45.100 0.105 0.000 1.737 257 G HN 1.005 nan 8.290 nan 0.000 0.648 258 G N -0.074 108.796 108.800 0.117 0.000 2.349 258 G HA2 0.433 4.393 3.960 0.001 0.000 0.294 258 G HA3 0.433 4.393 3.960 0.001 0.000 0.294 258 G C -1.855 173.109 174.900 0.106 0.000 1.380 258 G CA -0.788 44.274 45.100 -0.064 0.000 0.811 258 G HN 0.089 nan 8.290 nan 0.000 0.519 259 D N -0.679 119.740 120.400 0.031 0.000 2.440 259 D HA 0.616 5.256 4.640 0.001 0.000 0.258 259 D C 1.635 178.105 176.300 0.284 0.000 1.092 259 D CA 0.271 54.389 54.000 0.197 0.000 1.016 259 D CB 1.549 42.440 40.800 0.153 0.000 1.141 259 D HN 0.543 nan 8.370 nan 0.000 0.552 260 A N 0.566 123.624 122.820 0.397 0.000 1.978 260 A HA -0.226 4.095 4.320 0.001 0.000 0.220 260 A C 1.692 179.560 177.584 0.474 0.000 1.170 260 A CA 1.458 53.809 52.037 0.524 0.000 0.636 260 A CB -0.489 18.733 19.000 0.371 0.000 0.810 260 A HN 0.440 nan 8.150 nan 0.000 0.448 261 N N 0.182 119.037 118.700 0.259 0.000 2.223 261 N HA -0.066 4.675 4.740 0.001 0.000 0.185 261 N C 1.572 177.124 175.510 0.071 0.000 1.016 261 N CA 1.426 54.564 53.050 0.146 0.000 0.863 261 N CB -0.383 38.154 38.487 0.083 0.000 0.983 261 N HN 0.498 nan 8.380 nan 0.000 0.429 262 A N -1.011 121.804 122.820 -0.008 0.000 2.238 262 A HA 0.084 4.405 4.320 0.001 0.000 0.210 262 A C 0.924 178.415 177.584 -0.155 0.000 1.179 262 A CA 0.156 52.116 52.037 -0.128 0.000 0.827 262 A CB -0.163 18.700 19.000 -0.229 0.000 0.856 262 A HN 0.188 nan 8.150 nan 0.000 0.488 263 Y N -1.226 119.174 120.300 0.166 0.000 2.478 263 Y HA 0.105 4.656 4.550 0.002 0.000 0.261 263 Y C 2.660 178.444 175.900 -0.194 0.000 1.127 263 Y CA 0.234 58.423 58.100 0.149 0.000 1.288 263 Y CB -0.241 38.440 38.460 0.367 0.000 1.084 263 Y HN 0.329 nan 8.280 nan 0.000 0.530 264 S N 0.337 115.934 115.700 -0.171 0.000 2.356 264 S HA -0.226 4.245 4.470 0.001 0.000 0.223 264 S C 2.236 176.681 174.600 -0.259 0.000 1.032 264 S CA 1.712 59.591 58.200 -0.535 0.000 1.005 264 S CB -0.110 62.989 63.200 -0.169 0.000 0.867 264 S HN 0.452 nan 8.310 nan 0.000 0.449 265 K N 0.425 120.765 120.400 -0.100 0.000 2.009 265 K HA -0.149 4.172 4.320 0.001 0.000 0.210 265 K C 1.720 178.302 176.600 -0.030 0.000 1.049 265 K CA 1.945 58.201 56.287 -0.053 0.000 0.929 265 K CB -0.309 32.181 32.500 -0.016 0.000 0.714 265 K HN 0.280 nan 8.250 nan 0.000 0.440 266 D N -0.145 120.277 120.400 0.037 0.000 2.133 266 D HA -0.189 4.452 4.640 0.001 0.000 0.195 266 D C 1.618 177.930 176.300 0.020 0.000 0.997 266 D CA 0.991 55.044 54.000 0.087 0.000 0.840 266 D CB -0.231 40.730 40.800 0.270 0.000 0.947 266 D HN 0.183 nan 8.370 nan 0.000 0.452 267 F N 1.437 121.266 119.950 -0.202 0.000 2.146 267 F HA -0.118 4.409 4.527 0.001 0.000 0.298 267 F C 2.330 178.008 175.800 -0.203 0.000 1.096 267 F CA 1.307 59.157 58.000 -0.249 0.000 1.275 267 F CB -0.277 38.454 39.000 -0.448 0.000 1.008 267 F HN -0.071 nan 8.300 nan 0.000 0.480 268 Q N -0.209 119.456 119.800 -0.224 0.000 2.181 268 Q HA -0.205 4.136 4.340 0.001 0.000 0.205 268 Q C 1.576 177.445 176.000 -0.219 0.000 0.980 268 Q CA 1.819 57.472 55.803 -0.249 0.000 0.862 268 Q CB -0.250 28.397 28.738 -0.151 0.000 0.905 268 Q HN 0.562 nan 8.270 nan 0.000 0.429 269 E N -0.959 119.145 120.200 -0.160 0.000 2.479 269 E HA 0.101 4.452 4.350 0.001 0.000 0.193 269 E C 0.481 177.004 176.600 -0.127 0.000 1.049 269 E CA 0.224 56.556 56.400 -0.114 0.000 0.870 269 E CB 0.643 30.308 29.700 -0.057 0.000 0.944 269 E HN 0.447 nan 8.360 nan 0.000 0.492 270 G N 2.260 110.941 108.800 -0.198 0.000 2.160 270 G HA2 -0.331 3.630 3.960 0.001 0.000 0.244 270 G HA3 -0.331 3.630 3.960 0.001 0.000 0.244 270 G C 0.683 175.513 174.900 -0.117 0.000 1.022 270 G CA 0.532 45.520 45.100 -0.187 0.000 0.741 270 G HN 0.241 nan 8.290 nan 0.000 0.508 271 K N -0.280 120.060 120.400 -0.099 0.000 2.379 271 K HA 0.244 4.565 4.320 0.001 0.000 0.194 271 K C 1.249 177.689 176.600 -0.267 0.000 1.031 271 K CA 0.970 57.214 56.287 -0.072 0.000 1.037 271 K CB 0.336 32.865 32.500 0.048 0.000 0.824 271 K HN 0.631 nan 8.250 nan 0.000 0.516 272 S N -1.471 114.062 115.700 -0.279 0.000 2.632 272 S HA 0.623 5.094 4.470 0.001 0.000 0.289 272 S C 0.385 175.016 174.600 0.052 0.000 1.115 272 S CA -0.765 57.192 58.200 -0.405 0.000 0.889 272 S CB 2.019 64.842 63.200 -0.628 0.000 1.116 272 S HN 0.000 nan 8.310 nan 0.000 0.486 273 A N 0.592 123.481 122.820 0.115 0.000 1.956 273 A HA 0.582 4.903 4.320 0.001 0.000 0.212 273 A C 0.783 178.781 177.584 0.690 0.000 1.188 273 A CA 0.801 53.058 52.037 0.367 0.000 0.675 273 A CB -0.340 18.761 19.000 0.169 0.000 0.845 273 A HN 1.352 nan 8.150 nan 0.000 0.455 274 V N -1.234 118.931 119.914 0.418 0.000 2.876 274 V HA 0.745 4.865 4.120 0.001 0.000 0.312 274 V C -2.074 173.827 176.094 -0.321 0.000 1.085 274 V CA -0.927 61.463 62.300 0.150 0.000 0.945 274 V CB 1.968 33.917 31.823 0.210 0.000 1.017 274 V HN 0.363 nan 8.190 nan 0.000 0.428 275 F N 6.663 126.088 119.950 -0.875 0.000 2.612 275 F HA 0.646 5.174 4.527 0.001 0.000 0.332 275 F C -1.247 174.268 175.800 -0.476 0.000 1.167 275 F CA -1.756 55.755 58.000 -0.815 0.000 0.970 275 F CB 1.439 39.645 39.000 -1.324 0.000 1.234 275 F HN 0.434 nan 8.300 nan 0.000 0.453 276 F N 5.385 125.178 119.950 -0.260 0.000 2.515 276 F HA 0.358 4.885 4.527 0.001 0.000 0.353 276 F C 0.347 175.886 175.800 -0.434 0.000 1.213 276 F CA -0.290 57.580 58.000 -0.218 0.000 1.194 276 F CB -0.304 38.708 39.000 0.019 0.000 1.488 276 F HN 0.411 nan 8.300 nan 0.000 0.619 277 N N 0.372 118.840 118.700 -0.387 0.000 2.610 277 N HA 0.579 5.320 4.740 0.001 0.000 0.264 277 N C -0.035 175.243 175.510 -0.387 0.000 1.348 277 N CA -0.450 52.352 53.050 -0.413 0.000 0.819 277 N CB 1.798 39.818 38.487 -0.777 0.000 1.521 277 N HN 0.458 nan 8.380 nan 0.000 0.497 278 G N -0.715 107.471 108.800 -1.023 0.000 2.588 278 G HA2 0.253 4.214 3.960 0.001 0.000 0.278 278 G HA3 0.253 4.214 3.960 0.001 0.000 0.278 278 G C 1.336 175.633 174.900 -1.005 0.000 1.307 278 G CA 0.091 44.211 45.100 -1.634 0.000 1.016 278 G HN 0.569 nan 8.290 nan 0.000 0.503 279 V N -2.798 116.767 119.914 -0.582 0.000 2.594 279 V HA -0.124 3.997 4.120 0.001 0.000 0.253 279 V C 2.186 178.351 176.094 0.117 0.000 1.069 279 V CA 1.968 64.257 62.300 -0.019 0.000 1.082 279 V CB -1.382 30.488 31.823 0.078 0.000 0.680 279 V HN 0.892 nan 8.190 nan 0.000 0.469 280 W N 1.414 122.831 121.300 0.195 0.000 2.538 280 W HA 0.323 4.984 4.660 0.002 0.000 0.254 280 W C 2.047 178.680 176.519 0.189 0.000 1.249 280 W CA 0.704 58.154 57.345 0.175 0.000 1.253 280 W CB -0.948 28.606 29.460 0.156 0.000 1.130 280 W HN 0.232 nan 8.180 nan 0.000 0.618 281 A N 0.558 123.345 122.820 -0.055 0.000 2.209 281 A HA -0.047 4.274 4.320 0.001 0.000 0.212 281 A C 2.074 179.540 177.584 -0.196 0.000 1.158 281 A CA 1.341 53.325 52.037 -0.088 0.000 0.742 281 A CB -0.840 17.995 19.000 -0.274 0.000 0.790 281 A HN 0.271 nan 8.150 nan 0.000 0.472 282 S N 0.012 115.669 115.700 -0.072 0.000 2.374 282 S HA -0.163 4.308 4.470 0.001 0.000 0.227 282 S C 2.058 176.606 174.600 -0.086 0.000 1.037 282 S CA 1.411 59.553 58.200 -0.097 0.000 1.024 282 S CB -0.558 62.714 63.200 0.120 0.000 0.861 282 S HN 0.783 nan 8.310 nan 0.000 0.456 283 G N 1.740 110.544 108.800 0.007 0.000 2.432 283 G HA2 -0.108 3.852 3.960 0.001 0.000 0.219 283 G HA3 -0.108 3.852 3.960 0.001 0.000 0.219 283 G C 0.705 175.612 174.900 0.011 0.000 1.135 283 G CA 0.520 45.634 45.100 0.022 0.000 0.767 283 G HN 0.345 nan 8.290 nan 0.000 0.550 287 K N 2.194 122.544 120.400 -0.083 0.000 2.148 287 K HA 0.153 4.474 4.320 0.001 0.000 0.204 287 K C 0.370 176.918 176.600 -0.087 0.000 1.050 287 K CA 0.765 57.008 56.287 -0.072 0.000 0.942 287 K CB -0.470 31.991 32.500 -0.066 0.000 0.724 287 K HN 0.495 nan 8.250 nan 0.000 0.446 288 N N 1.189 119.818 118.700 -0.118 0.000 2.511 288 N HA 0.132 4.872 4.740 0.001 0.000 0.249 288 N C -2.358 173.075 175.510 -0.129 0.000 0.971 288 N CA -2.120 50.847 53.050 -0.137 0.000 0.938 288 N CB 1.636 40.005 38.487 -0.198 0.000 1.131 288 N HN -0.205 nan 8.380 nan 0.000 0.505 289 P HA 0.107 nan 4.420 nan 0.000 0.245 289 P C 0.659 177.896 177.300 -0.105 0.000 1.212 289 P CA 0.469 63.518 63.100 -0.084 0.000 0.774 289 P CB 0.463 32.125 31.700 -0.063 0.000 0.999 290 S N -0.449 115.168 115.700 -0.137 0.000 2.481 290 S HA 0.020 4.490 4.470 0.001 0.000 0.231 290 S C 0.802 175.269 174.600 -0.221 0.000 0.996 290 S CA 0.415 58.519 58.200 -0.160 0.000 0.942 290 S CB -0.720 62.384 63.200 -0.160 0.000 0.768 290 S HN 0.136 nan 8.310 nan 0.000 0.520 291 L N -0.224 120.868 121.223 -0.217 0.000 2.322 291 L HA 0.942 5.283 4.340 0.001 0.000 0.279 291 L C -0.386 176.453 176.870 -0.052 0.000 1.036 291 L CA -0.953 53.772 54.840 -0.191 0.000 0.807 291 L CB 1.017 42.942 42.059 -0.224 0.000 1.226 291 L HN -0.093 nan 8.230 nan 0.000 0.433 292 A N 2.552 125.288 122.820 -0.140 0.000 2.454 292 A HA 0.995 5.316 4.320 0.001 0.000 0.302 292 A C -2.843 174.764 177.584 0.038 0.000 1.079 292 A CA -1.637 50.350 52.037 -0.083 0.000 0.731 292 A CB 1.705 20.483 19.000 -0.369 0.000 1.299 292 A HN 0.614 nan 8.150 nan 0.000 0.413 293 P HA 0.496 nan 4.420 nan 0.000 0.278 293 P C 0.092 177.219 177.300 -0.288 0.000 1.238 293 P CA 0.242 62.968 63.100 -0.624 0.000 0.794 293 P CB 1.625 32.865 31.700 -0.767 0.000 0.955 294 G N 1.349 109.915 108.800 -0.391 0.000 2.788 294 G HA2 0.737 4.697 3.960 0.001 0.000 0.293 294 G HA3 0.737 4.697 3.960 0.001 0.000 0.293 294 G C -0.895 173.758 174.900 -0.411 0.000 1.392 294 G CA -0.942 43.938 45.100 -0.368 0.000 0.810 294 G HN 0.591 nan 8.290 nan 0.000 0.508 295 I N -3.258 117.099 120.570 -0.356 0.000 3.445 295 I HA 0.733 4.904 4.170 0.001 0.000 0.303 295 I C -0.978 174.984 176.117 -0.259 0.000 1.129 295 I CA -1.663 59.467 61.300 -0.285 0.000 0.989 295 I CB 1.557 39.505 38.000 -0.087 0.000 1.314 295 I HN 0.426 nan 8.210 nan 0.000 0.488 296 Y N 0.262 120.560 120.300 -0.003 0.000 2.316 296 Y HA 0.452 5.003 4.550 0.001 0.000 0.324 296 Y C -2.165 173.792 175.900 0.095 0.000 1.267 296 Y CA -1.917 56.209 58.100 0.045 0.000 1.311 296 Y CB -0.112 38.323 38.460 -0.042 0.000 1.267 296 Y HN 0.267 nan 8.280 nan 0.000 0.516 297 P HA -0.040 nan 4.420 nan 0.000 0.266 297 P C -0.143 177.270 177.300 0.189 0.000 1.186 297 P CA 1.563 64.823 63.100 0.266 0.000 0.767 297 P CB 0.387 32.214 31.700 0.212 0.000 0.820 298 A N 2.899 125.817 122.820 0.163 0.000 2.860 298 A HA -0.021 4.300 4.320 0.001 0.000 0.267 298 A C 1.287 178.915 177.584 0.074 0.000 1.421 298 A CA 1.136 53.236 52.037 0.105 0.000 0.831 298 A CB -2.453 16.599 19.000 0.088 0.000 1.041 298 A HN 1.196 nan 8.150 nan 0.000 0.623 299 G N -2.838 106.007 108.800 0.076 0.000 2.246 299 G HA2 0.061 4.021 3.960 0.001 0.000 0.273 299 G HA3 0.061 4.021 3.960 0.001 0.000 0.273 299 G C 0.170 175.097 174.900 0.046 0.000 1.055 299 G CA 0.564 45.689 45.100 0.043 0.000 0.851 299 G HN 1.843 nan 8.290 nan 0.000 0.500 300 V N -0.224 119.737 119.914 0.079 0.000 2.532 300 V HA 0.887 5.008 4.120 0.001 0.000 0.295 300 V C 0.623 176.793 176.094 0.128 0.000 1.041 300 V CA 0.008 62.346 62.300 0.063 0.000 0.926 300 V CB 1.601 33.434 31.823 0.018 0.000 0.992 300 V HN 1.307 nan 8.190 nan 0.000 0.457 301 A N 4.449 127.315 122.820 0.077 0.000 2.527 301 A HA 0.892 5.213 4.320 0.001 0.000 0.293 301 A C -0.998 176.609 177.584 0.039 0.000 1.117 301 A CA -0.735 51.374 52.037 0.120 0.000 0.723 301 A CB 1.258 20.306 19.000 0.080 0.000 1.313 301 A HN 0.707 nan 8.150 nan 0.000 0.411 302 I N 1.188 121.798 120.570 0.066 0.000 2.331 302 I HA 0.431 4.602 4.170 0.001 0.000 0.292 302 I C 0.353 176.543 176.117 0.123 0.000 0.998 302 I CA 0.048 61.385 61.300 0.062 0.000 1.267 302 I CB 1.734 39.792 38.000 0.098 0.000 1.386 302 I HN 0.436 nan 8.210 nan 0.000 0.476 303 S N 4.932 120.693 115.700 0.101 0.000 2.652 303 S HA 0.560 5.031 4.470 0.001 0.000 0.252 303 S C -0.513 174.159 174.600 0.120 0.000 1.219 303 S CA -0.506 57.770 58.200 0.127 0.000 1.151 303 S CB 0.402 63.651 63.200 0.082 0.000 1.080 303 S HN 0.734 nan 8.310 nan 0.000 0.481 304 S N 2.808 118.623 115.700 0.191 0.000 2.740 304 S HA 0.656 5.126 4.470 0.001 0.000 0.300 304 S C 0.704 175.438 174.600 0.224 0.000 1.147 304 S CA -0.589 57.699 58.200 0.146 0.000 0.871 304 S CB 1.291 64.522 63.200 0.052 0.000 1.173 304 S HN 0.362 nan 8.310 nan 0.000 0.510 305 S N 0.123 115.927 115.700 0.173 0.000 2.371 305 S HA 0.562 5.033 4.470 0.001 0.000 0.219 305 S C 1.158 175.974 174.600 0.360 0.000 1.040 305 S CA 0.458 58.796 58.200 0.231 0.000 0.958 305 S CB -1.063 62.234 63.200 0.162 0.000 0.860 305 S HN 1.850 nan 8.310 nan 0.000 0.487 306 G N 0.406 109.296 108.800 0.151 0.000 2.781 306 G HA2 0.179 4.140 3.960 0.001 0.000 0.683 306 G HA3 0.179 4.140 3.960 0.001 0.000 0.683 306 G C -0.075 174.799 174.900 -0.042 0.000 1.390 306 G CA -0.810 44.290 45.100 0.000 0.000 0.850 306 G HN 0.729 nan 8.290 nan 0.000 0.557 307 G N -0.456 108.242 108.800 -0.170 0.000 2.503 307 G HA2 0.791 4.752 3.960 0.001 0.000 0.257 307 G HA3 0.791 4.752 3.960 0.001 0.000 0.257 307 G C 0.751 175.498 174.900 -0.255 0.000 1.214 307 G CA 0.765 45.796 45.100 -0.115 0.000 0.839 307 G HN 1.896 nan 8.290 nan 0.000 0.559 308 G N -0.175 108.609 108.800 -0.026 0.000 3.433 308 G HA2 0.384 4.345 3.960 0.001 0.000 0.173 308 G HA3 0.384 4.345 3.960 0.001 0.000 0.173 308 G C -0.367 174.657 174.900 0.207 0.000 1.196 308 G CA -0.846 44.303 45.100 0.082 0.000 1.062 308 G HN 0.654 nan 8.290 nan 0.000 0.699 309 I N 2.404 123.127 120.570 0.255 0.000 2.581 309 I HA 0.264 4.435 4.170 0.001 0.000 0.285 309 I C -0.341 175.924 176.117 0.246 0.000 1.129 309 I CA 0.713 62.180 61.300 0.279 0.000 1.397 309 I CB 0.714 38.833 38.000 0.198 0.000 1.399 309 I HN 0.109 nan 8.210 nan 0.000 0.537 310 T N 7.662 122.398 114.554 0.303 0.000 2.879 310 T HA 0.560 4.911 4.350 0.001 0.000 0.290 310 T C -0.435 174.498 174.700 0.389 0.000 0.993 310 T CA -0.472 61.818 62.100 0.317 0.000 0.975 310 T CB 1.795 70.892 68.868 0.382 0.000 0.981 310 T HN 0.474 nan 8.240 nan 0.000 0.439 311 I N 1.089 121.823 120.570 0.273 0.000 2.509 311 I HA 0.718 4.889 4.170 0.001 0.000 0.293 311 I C 0.072 176.289 176.117 0.166 0.000 1.020 311 I CA -0.583 60.867 61.300 0.251 0.000 1.088 311 I CB 1.959 40.053 38.000 0.155 0.000 1.267 311 I HN 0.608 nan 8.210 nan 0.000 0.430 312 S N 3.858 119.724 115.700 0.277 0.000 2.560 312 S HA 0.090 4.561 4.470 0.001 0.000 0.284 312 S C 0.977 175.613 174.600 0.061 0.000 1.327 312 S CA 0.015 58.333 58.200 0.196 0.000 1.055 312 S CB 0.979 64.349 63.200 0.285 0.000 0.868 312 S HN 0.779 nan 8.310 nan 0.000 0.506 313 S N 3.170 118.870 115.700 -0.000 0.000 2.496 313 S HA 0.152 4.623 4.470 0.001 0.000 0.224 313 S C 0.624 175.240 174.600 0.027 0.000 0.996 313 S CA 0.399 58.601 58.200 0.003 0.000 0.927 313 S CB 0.028 63.213 63.200 -0.025 0.000 0.774 313 S HN 0.619 nan 8.310 nan 0.000 0.524 317 E N 0.990 121.205 120.200 0.026 0.000 2.118 317 E HA 0.041 4.392 4.350 0.001 0.000 0.195 317 E C 2.214 178.830 176.600 0.027 0.000 0.992 317 E CA 2.459 58.875 56.400 0.027 0.000 0.804 317 E CB -1.254 28.462 29.700 0.028 0.000 0.741 317 E HN 1.455 nan 8.360 nan 0.000 0.458 318 A N 1.536 124.373 122.820 0.028 0.000 1.930 318 A HA -0.127 4.194 4.320 0.001 0.000 0.217 318 A C 2.316 179.917 177.584 0.029 0.000 1.175 318 A CA 2.097 54.152 52.037 0.029 0.000 0.627 318 A CB -0.227 18.791 19.000 0.029 0.000 0.815 318 A HN 0.570 nan 8.150 nan 0.000 0.443 319 K N -0.486 119.934 120.400 0.032 0.000 2.305 319 K HA -0.016 4.305 4.320 0.001 0.000 0.199 319 K C 1.966 178.588 176.600 0.037 0.000 1.047 319 K CA 1.018 57.328 56.287 0.039 0.000 0.976 319 K CB -0.230 32.297 32.500 0.044 0.000 0.765 319 K HN 0.540 nan 8.250 nan 0.000 0.474 320 Q N 2.634 122.450 119.800 0.026 0.000 2.079 320 Q HA -0.152 4.188 4.340 0.001 0.000 0.200 320 Q C 1.985 177.968 176.000 -0.029 0.000 0.974 320 Q CA 1.790 57.598 55.803 0.008 0.000 0.840 320 Q CB 0.047 28.791 28.738 0.010 0.000 0.898 320 Q HN 0.515 nan 8.270 nan 0.000 0.430 321 K N -0.293 120.098 120.400 -0.016 0.000 2.228 321 K HA -0.096 4.225 4.320 0.001 0.000 0.202 321 K C 1.953 178.539 176.600 -0.023 0.000 1.051 321 K CA 0.875 57.144 56.287 -0.031 0.000 0.960 321 K CB -0.186 32.327 32.500 0.022 0.000 0.743 321 K HN 0.190 nan 8.250 nan 0.000 0.458 322 L N 1.446 122.669 121.223 0.001 0.000 2.109 322 L HA 0.075 4.416 4.340 0.001 0.000 0.207 322 L C 2.424 179.329 176.870 0.059 0.000 1.086 322 L CA 1.552 56.396 54.840 0.007 0.000 0.760 322 L CB -0.403 41.660 42.059 0.006 0.000 0.910 322 L HN 0.270 nan 8.230 nan 0.000 0.437 323 A N -0.447 122.396 122.820 0.038 0.000 1.930 323 A HA -0.133 4.188 4.320 0.001 0.000 0.217 323 A C 2.221 179.798 177.584 -0.013 0.000 1.175 323 A CA 1.886 53.954 52.037 0.051 0.000 0.627 323 A CB -0.827 18.210 19.000 0.061 0.000 0.815 323 A HN 0.488 nan 8.150 nan 0.000 0.443 324 L N -0.829 120.294 121.223 -0.167 0.000 2.156 324 L HA -0.154 4.187 4.340 0.001 0.000 0.208 324 L C 2.481 179.209 176.870 -0.238 0.000 1.095 324 L CA 1.276 55.840 54.840 -0.460 0.000 0.770 324 L CB -0.491 40.894 42.059 -1.123 0.000 0.914 324 L HN 0.450 nan 8.230 nan 0.000 0.439 325 E N -0.379 119.806 120.200 -0.024 0.000 2.153 325 E HA -0.259 4.091 4.350 0.001 0.000 0.194 325 E C 1.951 178.685 176.600 0.224 0.000 0.988 325 E CA 1.286 57.807 56.400 0.201 0.000 0.811 325 E CB -0.112 29.711 29.700 0.205 0.000 0.746 325 E HN 0.374 nan 8.360 nan 0.000 0.466 326 F N 1.204 121.025 119.950 -0.214 0.000 2.206 326 F HA -0.112 4.416 4.527 0.001 0.000 0.298 326 F C 1.993 177.615 175.800 -0.298 0.000 1.090 326 F CA 0.719 58.274 58.000 -0.742 0.000 1.323 326 F CB -0.197 38.131 39.000 -1.119 0.000 1.028 326 F HN -0.009 nan 8.300 nan 0.000 0.492 327 L N 1.184 122.274 121.223 -0.222 0.000 2.012 327 L HA -0.183 4.158 4.340 0.001 0.000 0.210 327 L C 2.401 179.231 176.870 -0.066 0.000 1.073 327 L CA 2.424 57.166 54.840 -0.164 0.000 0.748 327 L CB -1.165 40.888 42.059 -0.010 0.000 0.891 327 L HN 0.177 nan 8.230 nan 0.000 0.431 328 K N -1.005 119.452 120.400 0.094 0.000 2.063 328 K HA -0.245 4.076 4.320 0.001 0.000 0.208 328 K C 1.070 177.720 176.600 0.083 0.000 1.048 328 K CA 1.324 57.704 56.287 0.155 0.000 0.928 328 K CB -0.652 32.021 32.500 0.288 0.000 0.713 328 K HN 0.448 nan 8.250 nan 0.000 0.442 332 S N 0.815 116.431 115.700 -0.140 0.000 2.603 332 S HA 0.311 4.781 4.470 0.001 0.000 0.268 332 S C 0.879 175.413 174.600 -0.110 0.000 1.317 332 S CA -0.337 57.799 58.200 -0.108 0.000 1.012 332 S CB 0.905 64.041 63.200 -0.106 0.000 0.926 332 S HN 0.049 nan 8.310 nan 0.000 0.539 333 D N 1.143 121.498 120.400 -0.076 0.000 2.116 333 D HA -0.116 4.525 4.640 0.001 0.000 0.193 333 D C 1.305 177.562 176.300 -0.072 0.000 0.998 333 D CA 1.678 55.639 54.000 -0.066 0.000 0.836 333 D CB -0.375 40.396 40.800 -0.048 0.000 0.951 333 D HN 0.646 nan 8.370 nan 0.000 0.449 334 D N -0.359 119.993 120.400 -0.080 0.000 2.149 334 D HA -0.063 4.578 4.640 0.001 0.000 0.201 334 D C 2.270 178.501 176.300 -0.114 0.000 0.972 334 D CA 0.312 54.265 54.000 -0.078 0.000 0.835 334 D CB -0.183 40.582 40.800 -0.059 0.000 0.966 334 D HN 0.089 nan 8.370 nan 0.000 0.476 335 V N 0.599 120.396 119.914 -0.195 0.000 2.453 335 V HA -0.194 3.927 4.120 0.001 0.000 0.247 335 V C 2.345 178.343 176.094 -0.160 0.000 1.048 335 V CA 1.318 63.467 62.300 -0.253 0.000 1.049 335 V CB -0.359 31.172 31.823 -0.486 0.000 0.672 335 V HN 0.047 nan 8.190 nan 0.000 0.457 336 Q N 0.043 119.768 119.800 -0.125 0.000 2.224 336 Q HA -0.156 4.185 4.340 0.001 0.000 0.203 336 Q C 2.217 178.212 176.000 -0.008 0.000 0.970 336 Q CA 1.470 57.233 55.803 -0.065 0.000 0.865 336 Q CB -0.375 28.326 28.738 -0.062 0.000 0.922 336 Q HN 0.601 nan 8.270 nan 0.000 0.445 337 K N -0.692 119.699 120.400 -0.015 0.000 2.097 337 K HA -0.103 4.218 4.320 0.001 0.000 0.206 337 K C 1.649 178.275 176.600 0.044 0.000 1.049 337 K CA 1.193 57.501 56.287 0.035 0.000 0.933 337 K CB 0.100 32.605 32.500 0.009 0.000 0.717 337 K HN 0.077 nan 8.250 nan 0.000 0.442 338 V N 1.767 121.669 119.914 -0.021 0.000 2.427 338 V HA -0.243 3.878 4.120 0.001 0.000 0.248 338 V C 2.296 178.358 176.094 -0.054 0.000 1.051 338 V CA 1.169 63.438 62.300 -0.051 0.000 1.048 338 V CB -0.378 31.390 31.823 -0.091 0.000 0.666 338 V HN 0.333 nan 8.190 nan 0.000 0.456 339 I N -0.486 120.061 120.570 -0.039 0.000 2.264 339 I HA -0.251 3.920 4.170 0.001 0.000 0.248 339 I C 2.307 178.462 176.117 0.063 0.000 1.111 339 I CA 2.062 63.350 61.300 -0.019 0.000 1.382 339 I CB -0.996 36.996 38.000 -0.014 0.000 1.060 339 I HN 0.373 nan 8.210 nan 0.000 0.418 340 F N 1.707 121.633 119.950 -0.040 0.000 2.179 340 F HA -0.068 4.459 4.527 0.001 0.000 0.292 340 F C 2.510 178.303 175.800 -0.012 0.000 1.089 340 F CA 1.408 59.401 58.000 -0.012 0.000 1.295 340 F CB -0.086 38.908 39.000 -0.010 0.000 1.041 340 F HN 0.044 nan 8.300 nan 0.000 0.487 341 E N -0.342 119.806 120.200 -0.086 0.000 2.086 341 E HA -0.106 4.245 4.350 0.001 0.000 0.190 341 E C 1.873 178.373 176.600 -0.167 0.000 0.975 341 E CA 0.857 57.154 56.400 -0.170 0.000 0.813 341 E CB 0.086 29.773 29.700 -0.022 0.000 0.768 341 E HN 0.192 nan 8.360 nan 0.000 0.457 342 K N 0.297 120.621 120.400 -0.127 0.000 2.121 342 K HA 0.086 4.407 4.320 0.001 0.000 0.203 342 K C 0.376 176.878 176.600 -0.162 0.000 1.041 342 K CA 0.200 56.406 56.287 -0.134 0.000 0.969 342 K CB 0.283 32.708 32.500 -0.125 0.000 0.799 342 K HN -0.148 nan 8.250 nan 0.000 0.456 343 V N 1.559 121.374 119.914 -0.165 0.000 2.508 343 V HA 0.210 4.331 4.120 0.001 0.000 0.281 343 V C 0.896 176.929 176.094 -0.102 0.000 1.041 343 V CA -0.241 61.962 62.300 -0.162 0.000 1.016 343 V CB 0.869 32.595 31.823 -0.162 0.000 0.984 343 V HN 0.409 nan 8.190 nan 0.000 0.478 344 G N 3.733 112.504 108.800 -0.047 0.000 3.541 344 G HA2 0.543 4.504 3.960 0.001 0.000 0.253 344 G HA3 0.543 4.504 3.960 0.001 0.000 0.253 344 G C 0.168 175.126 174.900 0.097 0.000 1.017 344 G CA 0.529 45.606 45.100 -0.038 0.000 1.832 344 G HN 1.008 nan 8.290 nan 0.000 0.649 345 A N 0.827 123.716 122.820 0.115 0.000 2.435 345 A HA 0.716 5.037 4.320 0.001 0.000 0.296 345 A C -0.386 177.367 177.584 0.282 0.000 1.147 345 A CA -0.926 51.255 52.037 0.240 0.000 0.775 345 A CB 1.227 20.352 19.000 0.209 0.000 1.340 345 A HN 0.278 nan 8.150 nan 0.000 0.427 346 N N 1.547 120.416 118.700 0.280 0.000 2.401 346 N HA 0.390 5.131 4.740 0.001 0.000 0.255 346 N C -2.530 173.063 175.510 0.138 0.000 1.110 346 N CA -1.615 51.579 53.050 0.241 0.000 0.949 346 N CB 0.836 39.446 38.487 0.205 0.000 1.110 346 N HN 0.336 nan 8.380 nan 0.000 0.490 347 P HA 0.049 nan 4.420 nan 0.000 0.271 347 P C 0.253 177.560 177.300 0.011 0.000 1.218 347 P CA -0.123 63.002 63.100 0.041 0.000 0.780 347 P CB 0.928 32.641 31.700 0.021 0.000 0.901 348 S N 1.134 116.833 115.700 -0.002 0.000 2.436 348 S HA -0.080 4.391 4.470 0.001 0.000 0.228 348 S C 0.978 175.576 174.600 -0.004 0.000 1.014 348 S CA 0.218 58.423 58.200 0.009 0.000 0.950 348 S CB -0.771 62.441 63.200 0.021 0.000 0.784 348 S HN 0.445 nan 8.310 nan 0.000 0.504 349 N N 2.512 121.198 118.700 -0.023 0.000 2.416 349 N HA 0.097 4.838 4.740 0.001 0.000 0.265 349 N C 0.287 175.767 175.510 -0.050 0.000 1.195 349 N CA 0.155 53.182 53.050 -0.038 0.000 0.943 349 N CB 0.686 39.143 38.487 -0.050 0.000 1.115 349 N HN 0.453 nan 8.380 nan 0.000 0.481 350 E N 2.012 122.184 120.200 -0.048 0.000 2.511 350 E HA -0.011 4.340 4.350 0.001 0.000 0.196 350 E C 0.457 177.018 176.600 -0.065 0.000 1.066 350 E CA 0.174 56.541 56.400 -0.055 0.000 0.871 350 E CB 0.249 29.921 29.700 -0.046 0.000 0.863 350 E HN 0.537 nan 8.360 nan 0.000 0.520 351 N N 0.374 119.035 118.700 -0.065 0.000 2.457 351 N HA -0.042 4.699 4.740 0.001 0.000 0.180 351 N C 0.072 175.537 175.510 -0.075 0.000 1.050 351 N CA 0.359 53.370 53.050 -0.064 0.000 0.906 351 N CB 0.453 38.906 38.487 -0.057 0.000 0.968 351 N HN -0.038 nan 8.380 nan 0.000 0.445 352 V N 2.651 122.511 119.914 -0.090 0.000 2.427 352 V HA 0.048 4.169 4.120 0.001 0.000 0.268 352 V C 0.554 176.544 176.094 -0.173 0.000 1.046 352 V CA -0.639 61.589 62.300 -0.120 0.000 0.970 352 V CB 0.692 32.441 31.823 -0.123 0.000 1.001 352 V HN 0.097 nan 8.190 nan 0.000 0.476 353 N N 4.890 123.494 118.700 -0.161 0.000 2.605 353 N HA 0.098 4.839 4.740 0.001 0.000 0.258 353 N C 0.889 176.229 175.510 -0.284 0.000 1.156 353 N CA 0.105 53.052 53.050 -0.172 0.000 1.008 353 N CB 1.233 39.658 38.487 -0.105 0.000 1.354 353 N HN 0.443 nan 8.380 nan 0.000 0.509 354 V N 3.558 123.221 119.914 -0.417 0.000 2.332 354 V HA -0.230 3.891 4.120 0.001 0.000 0.248 354 V C 2.295 178.181 176.094 -0.347 0.000 1.055 354 V CA 1.587 63.447 62.300 -0.735 0.000 1.038 354 V CB -0.191 31.255 31.823 -0.630 0.000 0.651 354 V HN 0.613 nan 8.190 nan 0.000 0.450 355 K N -0.374 119.926 120.400 -0.168 0.000 2.001 355 K HA -0.220 4.101 4.320 0.001 0.000 0.208 355 K C 2.254 178.838 176.600 -0.027 0.000 1.048 355 K CA 1.766 58.018 56.287 -0.058 0.000 0.932 355 K CB -0.152 32.320 32.500 -0.047 0.000 0.715 355 K HN 0.551 nan 8.250 nan 0.000 0.437 356 E N 0.622 120.794 120.200 -0.047 0.000 2.110 356 E HA -0.196 4.155 4.350 0.001 0.000 0.193 356 E C 1.879 178.486 176.600 0.011 0.000 0.988 356 E CA 0.811 57.199 56.400 -0.020 0.000 0.804 356 E CB 0.121 29.801 29.700 -0.033 0.000 0.745 356 E HN 0.029 nan 8.360 nan 0.000 0.458 357 L N 0.552 121.780 121.223 0.008 0.000 2.093 357 L HA -0.107 4.234 4.340 0.001 0.000 0.208 357 L C 2.432 179.436 176.870 0.222 0.000 1.085 357 L CA 1.483 56.396 54.840 0.122 0.000 0.755 357 L CB -0.661 41.496 42.059 0.163 0.000 0.904 357 L HN 0.071 nan 8.230 nan 0.000 0.435 358 S N -0.920 114.922 115.700 0.236 0.000 2.368 358 S HA -0.180 4.290 4.470 0.001 0.000 0.225 358 S C 1.806 176.468 174.600 0.103 0.000 1.030 358 S CA 1.023 59.349 58.200 0.210 0.000 0.999 358 S CB -0.189 63.136 63.200 0.209 0.000 0.844 358 S HN 0.462 nan 8.310 nan 0.000 0.459 359 E N 1.098 121.338 120.200 0.067 0.000 2.048 359 E HA -0.195 4.156 4.350 0.001 0.000 0.202 359 E C 1.534 178.156 176.600 0.037 0.000 1.021 359 E CA 1.258 57.681 56.400 0.039 0.000 0.825 359 E CB -0.127 29.586 29.700 0.021 0.000 0.756 359 E HN 0.392 nan 8.360 nan 0.000 0.454 360 K N 0.432 120.857 120.400 0.041 0.000 2.458 360 K HA 0.104 4.425 4.320 0.001 0.000 0.194 360 K C 0.322 176.942 176.600 0.034 0.000 1.024 360 K CA -0.257 56.049 56.287 0.031 0.000 1.108 360 K CB 0.575 33.091 32.500 0.027 0.000 0.846 360 K HN -0.113 nan 8.250 nan 0.000 0.518 361 S N 0.291 116.018 115.700 0.044 0.000 2.578 361 S HA 0.128 4.599 4.470 0.001 0.000 0.283 361 S C 0.931 175.541 174.600 0.017 0.000 1.195 361 S CA -0.779 57.440 58.200 0.032 0.000 1.050 361 S CB 1.223 64.447 63.200 0.041 0.000 1.012 361 S HN 0.269 nan 8.310 nan 0.000 0.511 362 S N 2.476 118.179 115.700 0.005 0.000 2.556 362 S HA 0.258 4.729 4.470 0.001 0.000 0.216 362 S C 0.052 174.647 174.600 -0.009 0.000 0.970 362 S CA -0.383 57.816 58.200 -0.001 0.000 0.912 362 S CB -0.070 63.127 63.200 -0.004 0.000 0.790 362 S HN 0.691 nan 8.310 nan 0.000 0.504 363 E N 1.586 121.777 120.200 -0.015 0.000 2.289 363 E HA 0.446 4.796 4.350 0.001 0.000 0.278 363 E C 1.030 177.616 176.600 -0.024 0.000 1.032 363 E CA 0.162 56.545 56.400 -0.028 0.000 0.854 363 E CB 1.462 31.133 29.700 -0.049 0.000 1.046 363 E HN 0.337 nan 8.360 nan 0.000 0.409 364 A N 3.407 126.213 122.820 -0.023 0.000 1.933 364 A HA -0.154 4.167 4.320 0.001 0.000 0.218 364 A C 2.117 179.691 177.584 -0.016 0.000 1.175 364 A CA 1.798 53.826 52.037 -0.016 0.000 0.628 364 A CB -0.369 18.619 19.000 -0.020 0.000 0.814 364 A HN 0.597 nan 8.150 nan 0.000 0.444 365 T N 0.036 114.568 114.554 -0.035 0.000 2.684 365 T HA -0.134 4.217 4.350 0.001 0.000 0.267 365 T C 1.993 176.656 174.700 -0.062 0.000 1.036 365 T CA 2.089 64.162 62.100 -0.045 0.000 1.148 365 T CB -0.575 68.254 68.868 -0.065 0.000 0.863 365 T HN 0.581 nan 8.240 nan 0.000 0.436 366 T N 1.811 116.301 114.554 -0.106 0.000 2.867 366 T HA -0.024 4.327 4.350 0.001 0.000 0.268 366 T C 1.972 176.666 174.700 -0.009 0.000 1.057 366 T CA 0.925 62.928 62.100 -0.161 0.000 1.136 366 T CB -0.094 68.671 68.868 -0.172 0.000 0.874 366 T HN 0.410 nan 8.240 nan 0.000 0.466 367 K N 1.059 121.469 120.400 0.017 0.000 1.985 367 K HA -0.023 4.298 4.320 0.001 0.000 0.210 367 K C 2.380 179.024 176.600 0.073 0.000 1.047 367 K CA 1.353 57.669 56.287 0.049 0.000 0.932 367 K CB -0.295 32.223 32.500 0.030 0.000 0.716 367 K HN 0.342 nan 8.250 nan 0.000 0.439 368 I N 0.108 120.729 120.570 0.085 0.000 2.676 368 I HA -0.147 4.024 4.170 0.001 0.000 0.259 368 I C 1.764 177.994 176.117 0.189 0.000 1.194 368 I CA 1.291 62.678 61.300 0.144 0.000 1.473 368 I CB -0.979 37.155 38.000 0.224 0.000 1.096 368 I HN 0.187 nan 8.210 nan 0.000 0.443 369 L N 1.627 122.945 121.223 0.159 0.000 1.994 369 L HA -0.106 4.234 4.340 0.001 0.000 0.208 369 L C 2.668 179.658 176.870 0.199 0.000 1.071 369 L CA 2.083 57.027 54.840 0.174 0.000 0.745 369 L CB -0.886 41.203 42.059 0.049 0.000 0.892 369 L HN 0.372 nan 8.230 nan 0.000 0.431 370 G N -1.426 107.506 108.800 0.221 0.000 2.422 370 G HA2 -0.318 3.643 3.960 0.001 0.000 0.218 370 G HA3 -0.318 3.643 3.960 0.001 0.000 0.218 370 G C 1.437 176.396 174.900 0.098 0.000 1.146 370 G CA 0.642 45.867 45.100 0.209 0.000 0.769 370 G HN 0.459 nan 8.290 nan 0.000 0.547 371 Q N 0.034 119.876 119.800 0.070 0.000 2.046 371 Q HA -0.014 4.327 4.340 0.001 0.000 0.200 371 Q C 2.871 178.848 176.000 -0.039 0.000 0.975 371 Q CA 1.391 57.201 55.803 0.013 0.000 0.836 371 Q CB -0.262 28.482 28.738 0.011 0.000 0.896 371 Q HN 0.412 nan 8.270 nan 0.000 0.428 372 A N 0.729 123.518 122.820 -0.052 0.000 1.902 372 A HA -0.160 4.161 4.320 0.001 0.000 0.217 372 A C 1.973 179.502 177.584 -0.091 0.000 1.181 372 A CA 1.227 53.162 52.037 -0.169 0.000 0.623 372 A CB -0.618 18.247 19.000 -0.224 0.000 0.818 372 A HN 0.447 nan 8.150 nan 0.000 0.443 373 I N -0.576 119.998 120.570 0.006 0.000 2.179 373 I HA -0.216 3.955 4.170 0.001 0.000 0.242 373 I C 2.547 178.664 176.117 -0.001 0.000 1.088 373 I CA 1.729 63.046 61.300 0.028 0.000 1.357 373 I CB -0.667 37.385 38.000 0.085 0.000 1.051 373 I HN 0.227 nan 8.210 nan 0.000 0.409 374 T N 0.164 114.715 114.554 -0.005 0.000 2.759 374 T HA -0.231 4.120 4.350 0.001 0.000 0.269 374 T C 1.870 176.550 174.700 -0.034 0.000 1.042 374 T CA 1.329 63.419 62.100 -0.017 0.000 1.140 374 T CB -0.230 68.630 68.868 -0.013 0.000 0.864 374 T HN 0.413 nan 8.240 nan 0.000 0.455 375 Q N 0.101 119.866 119.800 -0.058 0.000 2.084 375 Q HA -0.072 4.269 4.340 0.001 0.000 0.202 375 Q C 2.565 178.531 176.000 -0.058 0.000 0.978 375 Q CA 1.208 56.964 55.803 -0.078 0.000 0.844 375 Q CB -0.294 28.365 28.738 -0.132 0.000 0.898 375 Q HN 0.371 nan 8.270 nan 0.000 0.426 376 V N 1.135 121.020 119.914 -0.048 0.000 2.358 376 V HA -0.226 3.895 4.120 0.001 0.000 0.246 376 V C 1.930 178.023 176.094 -0.002 0.000 1.047 376 V CA 1.641 63.932 62.300 -0.016 0.000 1.035 376 V CB -0.387 31.437 31.823 0.001 0.000 0.658 376 V HN 0.272 nan 8.190 nan 0.000 0.452 377 K N 0.371 120.768 120.400 -0.004 0.000 2.280 377 K HA -0.071 4.249 4.320 0.001 0.000 0.202 377 K C 1.190 177.786 176.600 -0.007 0.000 1.047 377 K CA 1.046 57.333 56.287 -0.002 0.000 0.942 377 K CB -0.110 32.387 32.500 -0.005 0.000 0.739 377 K HN 0.472 nan 8.250 nan 0.000 0.457 378 N N 0.240 118.932 118.700 -0.014 0.000 2.234 378 N HA 0.104 4.845 4.740 0.001 0.000 0.227 378 N C -0.594 174.906 175.510 -0.016 0.000 1.151 378 N CA -0.060 52.980 53.050 -0.016 0.000 0.865 378 N CB 1.023 39.497 38.487 -0.022 0.000 1.066 378 N HN 0.043 nan 8.380 nan 0.000 0.515 379 A N 1.085 123.898 122.820 -0.011 0.000 2.483 379 A HA 0.089 4.410 4.320 0.001 0.000 0.238 379 A C 1.308 178.891 177.584 -0.001 0.000 1.070 379 A CA 0.068 52.102 52.037 -0.005 0.000 0.770 379 A CB 0.707 19.711 19.000 0.006 0.000 1.008 379 A HN 0.137 nan 8.150 nan 0.000 0.497 380 K N 0.634 121.036 120.400 0.002 0.000 2.097 380 K HA 0.042 4.363 4.320 0.001 0.000 0.206 380 K C 0.666 177.268 176.600 0.003 0.000 1.049 380 K CA 1.559 57.848 56.287 0.003 0.000 0.933 380 K CB -0.118 32.387 32.500 0.008 0.000 0.717 380 K HN 0.783 nan 8.250 nan 0.000 0.442 381 A N 0.582 123.404 122.820 0.003 0.000 2.475 381 A HA 0.569 4.890 4.320 0.001 0.000 0.301 381 A C -1.472 176.108 177.584 -0.006 0.000 1.059 381 A CA -0.616 51.418 52.037 -0.005 0.000 0.710 381 A CB 2.175 21.168 19.000 -0.012 0.000 1.288 381 A HN -0.069 nan 8.150 nan 0.000 0.408 382 V N 2.440 122.348 119.914 -0.011 0.000 2.638 382 V HA 0.676 4.797 4.120 0.001 0.000 0.306 382 V C -0.516 175.560 176.094 -0.028 0.000 1.052 382 V CA -0.287 62.007 62.300 -0.010 0.000 0.885 382 V CB 1.979 33.807 31.823 0.008 0.000 0.999 382 V HN 1.382 nan 8.190 nan 0.000 0.424 383 V N 5.002 124.886 119.914 -0.049 0.000 2.815 383 V HA 0.835 4.956 4.120 0.001 0.000 0.314 383 V C -2.647 173.403 176.094 -0.073 0.000 1.064 383 V CA -2.291 59.958 62.300 -0.084 0.000 0.952 383 V CB 1.881 33.615 31.823 -0.147 0.000 1.020 383 V HN 0.708 nan 8.190 nan 0.000 0.439 384 P HA 0.322 nan 4.420 nan 0.000 0.278 384 P C -0.178 177.020 177.300 -0.169 0.000 1.266 384 P CA -0.080 62.960 63.100 -0.099 0.000 0.807 384 P CB 0.776 32.412 31.700 -0.106 0.000 1.094 385 T N -2.496 111.956 114.554 -0.171 0.000 2.907 385 T HA 0.117 4.468 4.350 0.001 0.000 0.298 385 T C 1.553 176.077 174.700 -0.293 0.000 1.017 385 T CA -0.580 61.390 62.100 -0.217 0.000 1.118 385 T CB -0.073 68.607 68.868 -0.312 0.000 0.948 385 T HN 0.101 nan 8.240 nan 0.000 0.531 386 V N 2.482 122.224 119.914 -0.287 0.000 2.317 386 V HA -0.234 3.887 4.120 0.001 0.000 0.251 386 V C 2.946 178.959 176.094 -0.135 0.000 1.065 386 V CA 2.508 64.605 62.300 -0.338 0.000 1.049 386 V CB -1.122 30.682 31.823 -0.032 0.000 0.651 386 V HN 1.114 nan 8.190 nan 0.000 0.450 387 S N -0.753 114.882 115.700 -0.108 0.000 2.370 387 S HA -0.245 4.226 4.470 0.001 0.000 0.226 387 S C 1.734 176.249 174.600 -0.142 0.000 1.033 387 S CA 1.969 60.065 58.200 -0.173 0.000 1.011 387 S CB -0.407 62.487 63.200 -0.509 0.000 0.852 387 S HN 0.682 nan 8.310 nan 0.000 0.457 388 D N 0.062 120.349 120.400 -0.187 0.000 2.117 388 D HA -0.030 4.611 4.640 0.001 0.000 0.198 388 D C 1.912 178.176 176.300 -0.059 0.000 0.982 388 D CA 1.055 54.980 54.000 -0.125 0.000 0.828 388 D CB -0.462 40.257 40.800 -0.135 0.000 0.967 388 D HN 0.322 nan 8.370 nan 0.000 0.464 389 V N -0.924 118.926 119.914 -0.107 0.000 2.825 389 V HA -0.022 4.098 4.120 0.001 0.000 0.246 389 V C 0.679 176.901 176.094 0.213 0.000 1.068 389 V CA 0.752 63.029 62.300 -0.037 0.000 1.088 389 V CB 0.019 31.725 31.823 -0.195 0.000 0.733 389 V HN 0.203 nan 8.190 nan 0.000 0.468 390 W N 0.646 121.969 121.300 0.038 0.000 3.103 390 W HA 0.684 5.344 4.660 0.001 0.000 0.325 390 W C 0.956 177.499 176.519 0.040 0.000 1.170 390 W CA 0.204 57.580 57.345 0.052 0.000 1.712 390 W CB -0.743 28.774 29.460 0.095 0.000 1.068 390 W HN 0.383 nan 8.180 nan 0.000 0.592 391 G N 0.098 109.021 108.800 0.205 0.000 2.663 391 G HA2 -0.025 3.936 3.960 0.001 0.000 0.686 391 G HA3 -0.025 3.936 3.960 0.001 0.000 0.686 391 G C 0.779 175.748 174.900 0.115 0.000 1.288 391 G CA -0.432 44.738 45.100 0.118 0.000 0.836 391 G HN 0.280 nan 8.290 nan 0.000 0.584 392 G N -0.837 108.003 108.800 0.066 0.000 2.422 392 G HA2 0.008 3.968 3.960 0.001 0.000 0.218 392 G HA3 0.008 3.968 3.960 0.001 0.000 0.218 392 G C 1.216 176.201 174.900 0.142 0.000 1.140 392 G CA 1.888 47.034 45.100 0.076 0.000 0.775 392 G HN 0.712 nan 8.290 nan 0.000 0.545 393 D N 0.227 120.692 120.400 0.108 0.000 2.117 393 D HA -0.065 4.576 4.640 0.001 0.000 0.198 393 D C 2.763 179.131 176.300 0.112 0.000 0.982 393 D CA 0.533 54.588 54.000 0.092 0.000 0.828 393 D CB -0.278 40.556 40.800 0.058 0.000 0.967 393 D HN 0.196 nan 8.370 nan 0.000 0.464 394 V N 0.601 120.608 119.914 0.155 0.000 2.358 394 V HA -0.244 3.877 4.120 0.001 0.000 0.246 394 V C 2.291 178.513 176.094 0.213 0.000 1.047 394 V CA 1.714 64.128 62.300 0.190 0.000 1.035 394 V CB -0.585 31.406 31.823 0.280 0.000 0.658 394 V HN 0.247 nan 8.190 nan 0.000 0.452 395 H N 0.926 120.077 119.070 0.134 0.000 2.265 395 H HA -0.223 4.333 4.556 0.001 0.000 0.293 395 H C 2.352 177.716 175.328 0.060 0.000 1.089 395 H CA 2.775 58.877 56.048 0.090 0.000 1.244 395 H CB -0.493 29.302 29.762 0.055 0.000 1.355 395 H HN 0.367 nan 8.280 nan 0.000 0.485 396 T N 0.373 114.959 114.554 0.054 0.000 2.746 396 T HA -0.141 4.210 4.350 0.001 0.000 0.267 396 T C 2.236 176.917 174.700 -0.032 0.000 1.039 396 T CA 1.415 63.507 62.100 -0.013 0.000 1.142 396 T CB -0.787 68.122 68.868 0.069 0.000 0.866 396 T HN 0.580 nan 8.240 nan 0.000 0.444 397 A N 1.106 123.927 122.820 0.002 0.000 1.902 397 A HA -0.033 4.288 4.320 0.001 0.000 0.217 397 A C 2.295 179.854 177.584 -0.043 0.000 1.181 397 A CA 1.267 53.300 52.037 -0.008 0.000 0.623 397 A CB -0.774 18.234 19.000 0.013 0.000 0.818 397 A HN 0.528 nan 8.150 nan 0.000 0.443 398 I N -0.512 120.021 120.570 -0.063 0.000 2.252 398 I HA -0.235 3.936 4.170 0.001 0.000 0.245 398 I C 2.320 178.341 176.117 -0.161 0.000 1.102 398 I CA 1.168 62.379 61.300 -0.149 0.000 1.385 398 I CB -0.317 37.563 38.000 -0.200 0.000 1.064 398 I HN 0.302 nan 8.210 nan 0.000 0.414 399 I N 0.981 121.454 120.570 -0.163 0.000 2.163 399 I HA -0.359 3.812 4.170 0.001 0.000 0.243 399 I C 2.122 178.206 176.117 -0.055 0.000 1.085 399 I CA 1.953 63.179 61.300 -0.125 0.000 1.347 399 I CB -0.573 37.320 38.000 -0.179 0.000 1.044 399 I HN 0.333 nan 8.210 nan 0.000 0.408 400 N N 0.537 119.209 118.700 -0.046 0.000 2.104 400 N HA -0.177 4.564 4.740 0.001 0.000 0.190 400 N C 1.945 177.444 175.510 -0.017 0.000 1.024 400 N CA 1.183 54.223 53.050 -0.018 0.000 0.853 400 N CB -0.193 38.286 38.487 -0.013 0.000 1.008 400 N HN 0.350 nan 8.380 nan 0.000 0.424 401 A N 1.251 124.049 122.820 -0.038 0.000 1.898 401 A HA -0.058 4.263 4.320 0.001 0.000 0.216 401 A C 2.146 179.711 177.584 -0.032 0.000 1.181 401 A CA 0.951 52.966 52.037 -0.038 0.000 0.620 401 A CB -0.612 18.353 19.000 -0.059 0.000 0.819 401 A HN 0.160 nan 8.150 nan 0.000 0.442 402 L N -0.716 120.479 121.223 -0.046 0.000 2.093 402 L HA -0.137 4.204 4.340 0.001 0.000 0.208 402 L C 2.742 179.635 176.870 0.038 0.000 1.085 402 L CA 1.641 56.474 54.840 -0.011 0.000 0.755 402 L CB -0.867 41.177 42.059 -0.024 0.000 0.904 402 L HN 0.340 nan 8.230 nan 0.000 0.435 403 T N -0.753 113.824 114.554 0.038 0.000 2.737 403 T HA -0.184 4.167 4.350 0.001 0.000 0.265 403 T C 1.718 176.446 174.700 0.046 0.000 1.038 403 T CA 1.329 63.465 62.100 0.061 0.000 1.144 403 T CB -0.179 68.726 68.868 0.060 0.000 0.866 403 T HN 0.359 nan 8.240 nan 0.000 0.434 404 E N 1.387 121.604 120.200 0.028 0.000 2.160 404 E HA -0.112 4.238 4.350 0.001 0.000 0.195 404 E C 2.404 179.019 176.600 0.024 0.000 0.991 404 E CA 1.332 57.745 56.400 0.021 0.000 0.810 404 E CB -0.135 29.572 29.700 0.011 0.000 0.742 404 E HN 0.581 nan 8.360 nan 0.000 0.466 405 S N 0.237 115.954 115.700 0.028 0.000 2.515 405 S HA 0.047 4.518 4.470 0.001 0.000 0.231 405 S C 2.016 176.642 174.600 0.043 0.000 0.987 405 S CA 0.548 58.768 58.200 0.033 0.000 0.936 405 S CB 0.153 63.373 63.200 0.035 0.000 0.766 405 S HN 0.265 nan 8.310 nan 0.000 0.528 406 A N 1.661 124.509 122.820 0.047 0.000 2.015 406 A HA 0.544 4.865 4.320 0.001 0.000 0.219 406 A C 1.421 179.021 177.584 0.026 0.000 1.163 406 A CA 0.649 52.712 52.037 0.044 0.000 0.646 406 A CB -1.190 17.839 19.000 0.049 0.000 0.806 406 A HN 0.917 nan 8.150 nan 0.000 0.448 407 A N 0.129 122.963 122.820 0.023 0.000 2.546 407 A HA 0.160 4.480 4.320 0.001 0.000 0.243 407 A C 0.881 178.473 177.584 0.014 0.000 1.063 407 A CA 0.427 52.473 52.037 0.016 0.000 0.757 407 A CB -0.031 18.977 19.000 0.014 0.000 0.991 407 A HN 0.564 nan 8.150 nan 0.000 0.503 408 E N 1.292 121.497 120.200 0.009 0.000 2.338 408 E HA -0.188 4.162 4.350 0.001 0.000 0.197 408 E C 0.963 177.568 176.600 0.009 0.000 1.007 408 E CA 1.393 57.798 56.400 0.008 0.000 0.849 408 E CB -0.040 29.662 29.700 0.003 0.000 0.774 408 E HN 0.940 nan 8.360 nan 0.000 0.506 409 N N -1.280 117.425 118.700 0.009 0.000 2.230 409 N HA 0.030 4.771 4.740 0.001 0.000 0.202 409 N C -0.492 175.024 175.510 0.010 0.000 1.119 409 N CA -0.159 52.896 53.050 0.008 0.000 0.851 409 N CB 0.824 39.315 38.487 0.006 0.000 0.990 409 N HN -0.189 nan 8.380 nan 0.000 0.497 410 V N 1.026 120.948 119.914 0.013 0.000 2.432 410 V HA 0.131 4.252 4.120 0.001 0.000 0.275 410 V C -0.230 175.874 176.094 0.017 0.000 1.043 410 V CA -0.822 61.486 62.300 0.014 0.000 0.925 410 V CB 0.963 32.795 31.823 0.016 0.000 0.985 410 V HN 0.244 nan 8.190 nan 0.000 0.466 411 D N 3.712 124.121 120.400 0.015 0.000 2.343 411 D HA 0.206 4.847 4.640 0.001 0.000 0.255 411 D C 0.869 177.180 176.300 0.020 0.000 1.187 411 D CA -0.196 53.814 54.000 0.017 0.000 0.875 411 D CB 1.728 42.536 40.800 0.014 0.000 1.136 411 D HN 0.209 nan 8.370 nan 0.000 0.469 412 V N 3.731 123.660 119.914 0.025 0.000 2.295 412 V HA -0.209 3.911 4.120 0.001 0.000 0.246 412 V C 1.705 177.814 176.094 0.025 0.000 1.049 412 V CA 1.632 63.949 62.300 0.028 0.000 1.024 412 V CB -0.500 31.346 31.823 0.038 0.000 0.648 412 V HN 0.665 nan 8.190 nan 0.000 0.447 413 D N 0.350 120.764 120.400 0.023 0.000 2.106 413 D HA -0.225 4.416 4.640 0.001 0.000 0.191 413 D C 2.381 178.692 176.300 0.018 0.000 0.997 413 D CA 2.000 56.013 54.000 0.021 0.000 0.834 413 D CB -0.325 40.486 40.800 0.019 0.000 0.956 413 D HN 0.751 nan 8.370 nan 0.000 0.448 414 Q N 0.106 119.915 119.800 0.015 0.000 2.378 414 Q HA -0.051 4.290 4.340 0.001 0.000 0.205 414 Q C 1.793 177.800 176.000 0.011 0.000 0.954 414 Q CA 0.804 56.613 55.803 0.012 0.000 0.901 414 Q CB 0.024 28.767 28.738 0.009 0.000 0.981 414 Q HN -0.036 nan 8.270 nan 0.000 0.483 415 K N 1.386 121.793 120.400 0.013 0.000 2.062 415 K HA -0.041 4.279 4.320 0.001 0.000 0.205 415 K C 1.891 178.498 176.600 0.012 0.000 1.051 415 K CA 1.135 57.429 56.287 0.011 0.000 0.941 415 K CB -0.425 32.083 32.500 0.012 0.000 0.719 415 K HN 0.119 nan 8.250 nan 0.000 0.440 416 V N 1.518 121.443 119.914 0.019 0.000 2.287 416 V HA -0.272 3.849 4.120 0.001 0.000 0.248 416 V C 2.481 178.596 176.094 0.035 0.000 1.053 416 V CA 2.054 64.372 62.300 0.030 0.000 1.027 416 V CB -0.453 31.393 31.823 0.038 0.000 0.646 416 V HN 0.406 nan 8.190 nan 0.000 0.447 417 K N 0.247 120.662 120.400 0.025 0.000 2.057 417 K HA -0.184 4.136 4.320 0.001 0.000 0.207 417 K C 2.440 179.045 176.600 0.008 0.000 1.049 417 K CA 1.870 58.167 56.287 0.017 0.000 0.931 417 K CB -0.226 32.280 32.500 0.010 0.000 0.714 417 K HN 0.627 nan 8.250 nan 0.000 0.440 418 S N -0.584 115.119 115.700 0.006 0.000 2.428 418 S HA -0.073 4.398 4.470 0.001 0.000 0.230 418 S C 1.881 176.480 174.600 -0.002 0.000 1.014 418 S CA 1.462 59.662 58.200 -0.001 0.000 0.957 418 S CB -0.276 62.924 63.200 -0.001 0.000 0.784 418 S HN 0.219 nan 8.310 nan 0.000 0.499 419 T N 3.293 117.849 114.554 0.005 0.000 2.737 419 T HA -0.137 4.214 4.350 0.001 0.000 0.265 419 T C 2.088 176.798 174.700 0.016 0.000 1.038 419 T CA 1.714 63.817 62.100 0.005 0.000 1.144 419 T CB -0.448 68.419 68.868 -0.000 0.000 0.866 419 T HN 0.823 nan 8.240 nan 0.000 0.434 420 Q N 0.825 120.643 119.800 0.029 0.000 2.297 420 Q HA -0.109 4.231 4.340 0.001 0.000 0.204 420 Q C 1.238 177.211 176.000 -0.045 0.000 0.962 420 Q CA 1.248 57.050 55.803 -0.002 0.000 0.879 420 Q CB -0.309 28.433 28.738 0.007 0.000 0.947 420 Q HN 0.341 nan 8.270 nan 0.000 0.462 421 D N 1.238 121.621 120.400 -0.028 0.000 2.117 421 D HA -0.085 4.556 4.640 0.001 0.000 0.198 421 D C 2.072 178.350 176.300 -0.036 0.000 0.982 421 D CA 0.940 54.920 54.000 -0.034 0.000 0.828 421 D CB 0.004 40.791 40.800 -0.022 0.000 0.967 421 D HN 0.102 nan 8.370 nan 0.000 0.464 422 V N 0.924 120.821 119.914 -0.027 0.000 2.358 422 V HA -0.177 3.944 4.120 0.001 0.000 0.246 422 V C 2.339 178.413 176.094 -0.033 0.000 1.047 422 V CA 0.906 63.191 62.300 -0.024 0.000 1.035 422 V CB -0.198 31.616 31.823 -0.015 0.000 0.658 422 V HN 0.198 nan 8.190 nan 0.000 0.452 423 L N -0.145 121.053 121.223 -0.043 0.000 2.093 423 L HA -0.127 4.214 4.340 0.001 0.000 0.208 423 L C 2.332 179.141 176.870 -0.103 0.000 1.085 423 L CA 1.843 56.643 54.840 -0.067 0.000 0.755 423 L CB -1.306 40.703 42.059 -0.084 0.000 0.904 423 L HN 0.334 nan 8.230 nan 0.000 0.435 424 K N -0.827 119.507 120.400 -0.110 0.000 2.097 424 K HA -0.095 4.226 4.320 0.001 0.000 0.206 424 K C 2.157 178.709 176.600 -0.079 0.000 1.049 424 K CA 1.414 57.634 56.287 -0.112 0.000 0.933 424 K CB -0.093 32.346 32.500 -0.103 0.000 0.717 424 K HN 0.158 nan 8.250 nan 0.000 0.442 425 S N 0.362 116.027 115.700 -0.059 0.000 2.402 425 S HA -0.054 4.417 4.470 0.001 0.000 0.229 425 S C 1.158 175.734 174.600 -0.039 0.000 1.021 425 S CA 1.067 59.241 58.200 -0.044 0.000 0.974 425 S CB -0.583 62.597 63.200 -0.033 0.000 0.800 425 S HN 0.314 nan 8.310 nan 0.000 0.484 426 L N 0.000 121.199 121.223 -0.041 0.000 2.949 426 L HA 0.000 4.341 4.340 0.001 0.000 0.249 426 L CA 0.000 54.822 54.840 -0.030 0.000 0.813 426 L CB 0.000 42.049 42.059 -0.016 0.000 0.961 426 L HN 0.000 nan 8.230 nan 0.000 0.502