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 1b9h_1_A DATA FIRST_RESID 5 DATA SEQUENCE KAPEFPAWPQ YDDAERNGLV RALEQGQWWR MGGDEVNSFE REFAAHHGAA DATA SEQUENCE HALAVTNGTH ALELALQVMG VGPGTEVIVP AFTFISSSQA AQRLGAVTVP DATA SEQUENCE VDVDAATYNL DPEAVAAAVT PRTKVIMPVH MAGLMADMDA LAKISADTGV DATA SEQUENCE PLLQDAAHAH GARWQGKRVG ELDSIATFSF QNGKLMTAGE GGAVVFPDGE DATA SEQUENCE TEKYETAFLR HSCGRPRDDR RYFHKIAGSN MRLNEFSASV LRAQLARLDE DATA SEQUENCE QIAVRDERWT LLSRLLGAID GVVPQGGDVR ADRNSHYMAM FRIPGLTEER DATA SEQUENCE RNALVDRLVE AGLPAFAAFR AIYRTDAFWE LGAPDESVDA IARRCPNTDA DATA SEQUENCE ISSDCVWLHH RVLLAGEPEL HATAEIIADA VARA 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.577 176.600 -0.038 0.000 0.988 5 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 5 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 6 A N 5.047 127.846 122.820 -0.035 0.000 2.566 6 A HA 0.258 4.577 4.320 -0.002 0.000 0.245 6 A C -2.033 175.487 177.584 -0.107 0.000 1.056 6 A CA -0.339 51.674 52.037 -0.041 0.000 0.757 6 A CB -0.633 18.355 19.000 -0.019 0.000 0.979 6 A HN 0.025 nan 8.150 nan 0.000 0.508 7 P HA 0.159 nan 4.420 nan 0.000 0.267 7 P C -0.441 176.455 177.300 -0.673 0.000 1.205 7 P CA 0.215 63.095 63.100 -0.367 0.000 0.765 7 P CB 0.676 32.172 31.700 -0.339 0.000 0.828 8 E N 1.938 121.790 120.200 -0.580 0.000 2.231 8 E HA 0.471 4.820 4.350 -0.002 0.000 0.277 8 E C -0.632 175.571 176.600 -0.661 0.000 0.999 8 E CA -0.471 55.626 56.400 -0.507 0.000 0.827 8 E CB 0.695 30.275 29.700 -0.201 0.000 1.101 8 E HN 0.344 nan 8.360 nan 0.000 0.393 9 F N 1.336 121.292 119.950 0.010 0.000 2.575 9 F HA 0.434 4.960 4.527 -0.001 0.000 0.330 9 F C -1.934 173.884 175.800 0.029 0.000 1.056 9 F CA -2.548 55.464 58.000 0.021 0.000 0.964 9 F CB 0.364 39.372 39.000 0.014 0.000 1.258 9 F HN 0.271 nan 8.300 nan 0.000 0.484 10 P HA 0.229 nan 4.420 nan 0.000 0.269 10 P C -0.708 176.702 177.300 0.183 0.000 1.209 10 P CA -0.346 62.858 63.100 0.175 0.000 0.776 10 P CB 0.388 32.203 31.700 0.191 0.000 0.876 11 A N 2.987 125.895 122.820 0.146 0.000 2.492 11 A HA 0.294 4.613 4.320 -0.002 0.000 0.236 11 A C -0.662 177.078 177.584 0.260 0.000 1.078 11 A CA 0.073 52.194 52.037 0.140 0.000 0.773 11 A CB 0.037 19.085 19.000 0.080 0.000 1.023 11 A HN 0.676 nan 8.150 nan 0.000 0.504 12 W N 1.914 123.210 121.300 -0.006 0.000 3.624 12 W HA 0.391 5.050 4.660 -0.002 0.000 0.312 12 W C -2.617 173.945 176.519 0.072 0.000 1.203 12 W CA -1.320 56.052 57.345 0.045 0.000 1.225 12 W CB 1.635 31.097 29.460 0.003 0.000 1.321 12 W HN 0.711 nan 8.180 nan 0.000 0.506 13 P HA 0.200 nan 4.420 nan 0.000 0.275 13 P C -1.162 175.844 177.300 -0.491 0.000 1.270 13 P CA 0.215 62.705 63.100 -1.017 0.000 0.791 13 P CB 1.042 32.359 31.700 -0.638 0.000 1.089 14 Q N -0.819 118.624 119.800 -0.595 0.000 2.348 14 Q HA 0.589 4.927 4.340 -0.002 0.000 0.271 14 Q C -1.053 174.909 176.000 -0.063 0.000 1.067 14 Q CA -0.611 55.050 55.803 -0.237 0.000 0.839 14 Q CB 2.016 30.640 28.738 -0.191 0.000 1.354 14 Q HN 0.555 nan 8.270 nan 0.000 0.447 15 Y N -1.355 118.855 120.300 -0.150 0.000 2.725 15 Y HA 0.678 5.227 4.550 -0.002 0.000 0.333 15 Y C -1.391 174.471 175.900 -0.064 0.000 1.242 15 Y CA -1.076 56.956 58.100 -0.113 0.000 1.059 15 Y CB 0.989 39.380 38.460 -0.115 0.000 1.306 15 Y HN 0.704 nan 8.280 nan 0.000 0.454 16 D N -1.725 118.712 120.400 0.060 0.000 4.113 16 D HA 0.184 4.823 4.640 -0.002 0.000 0.322 16 D C -0.127 176.230 176.300 0.094 0.000 1.576 16 D CA -0.100 53.895 54.000 -0.008 0.000 0.977 16 D CB -0.124 40.641 40.800 -0.058 0.000 1.429 16 D HN 0.348 nan 8.370 nan 0.000 0.645 17 D N -0.473 119.956 120.400 0.048 0.000 2.264 17 D HA 0.087 4.726 4.640 -0.002 0.000 0.208 17 D C 1.898 178.226 176.300 0.046 0.000 0.966 17 D CA 1.547 55.576 54.000 0.049 0.000 0.864 17 D CB -0.371 40.447 40.800 0.030 0.000 0.933 17 D HN 0.452 nan 8.370 nan 0.000 0.499 18 A N 0.950 123.795 122.820 0.042 0.000 1.883 18 A HA -0.226 4.093 4.320 -0.002 0.000 0.217 18 A C 2.110 179.714 177.584 0.033 0.000 1.186 18 A CA 1.576 53.635 52.037 0.036 0.000 0.624 18 A CB -0.437 18.583 19.000 0.033 0.000 0.822 18 A HN 0.070 nan 8.150 nan 0.000 0.444 19 E N -0.224 120.003 120.200 0.044 0.000 2.031 19 E HA -0.150 4.199 4.350 -0.002 0.000 0.193 19 E C 2.246 178.851 176.600 0.009 0.000 0.994 19 E CA 1.428 57.840 56.400 0.020 0.000 0.800 19 E CB -0.252 29.460 29.700 0.020 0.000 0.752 19 E HN 0.584 nan 8.360 nan 0.000 0.447 20 R N 0.492 121.011 120.500 0.033 0.000 2.097 20 R HA -0.127 4.212 4.340 -0.002 0.000 0.236 20 R C 2.054 178.365 176.300 0.019 0.000 1.135 20 R CA 1.610 57.721 56.100 0.019 0.000 0.934 20 R CB -0.490 29.834 30.300 0.040 0.000 0.846 20 R HN 0.196 nan 8.270 nan 0.000 0.431 21 N N -0.047 118.670 118.700 0.027 0.000 2.149 21 N HA -0.123 4.616 4.740 -0.002 0.000 0.188 21 N C 1.831 177.360 175.510 0.031 0.000 1.019 21 N CA 1.524 54.592 53.050 0.029 0.000 0.857 21 N CB -0.655 37.850 38.487 0.030 0.000 0.997 21 N HN 0.382 nan 8.380 nan 0.000 0.426 22 G N 1.435 110.250 108.800 0.026 0.000 2.421 22 G HA2 -0.172 3.786 3.960 -0.002 0.000 0.216 22 G HA3 -0.172 3.786 3.960 -0.002 0.000 0.216 22 G C 1.482 176.406 174.900 0.039 0.000 1.171 22 G CA 0.339 45.454 45.100 0.024 0.000 0.775 22 G HN 0.131 nan 8.290 nan 0.000 0.543 23 L N 0.610 121.857 121.223 0.041 0.000 2.056 23 L HA 0.011 4.350 4.340 -0.002 0.000 0.207 23 L C 3.181 180.115 176.870 0.107 0.000 1.078 23 L CA 0.807 55.698 54.840 0.085 0.000 0.749 23 L CB -1.007 41.057 42.059 0.008 0.000 0.901 23 L HN 0.114 nan 8.230 nan 0.000 0.433 24 V N -0.408 119.543 119.914 0.062 0.000 2.295 24 V HA -0.294 3.825 4.120 -0.002 0.000 0.246 24 V C 2.756 178.902 176.094 0.086 0.000 1.049 24 V CA 1.850 64.192 62.300 0.069 0.000 1.024 24 V CB -0.629 31.222 31.823 0.046 0.000 0.648 24 V HN 0.447 nan 8.190 nan 0.000 0.447 25 R N 0.085 120.625 120.500 0.067 0.000 2.083 25 R HA -0.186 4.152 4.340 -0.002 0.000 0.237 25 R C 2.308 178.650 176.300 0.069 0.000 1.137 25 R CA 1.774 57.912 56.100 0.063 0.000 0.951 25 R CB -0.455 29.873 30.300 0.047 0.000 0.851 25 R HN 0.494 nan 8.270 nan 0.000 0.434 26 A N 1.156 124.006 122.820 0.050 0.000 1.858 26 A HA -0.179 4.140 4.320 -0.002 0.000 0.216 26 A C 2.071 179.673 177.584 0.030 0.000 1.190 26 A CA 1.312 53.332 52.037 -0.028 0.000 0.617 26 A CB -0.748 18.152 19.000 -0.166 0.000 0.827 26 A HN 0.383 nan 8.150 nan 0.000 0.443 27 L N 0.247 121.568 121.223 0.163 0.000 2.013 27 L HA -0.212 4.127 4.340 -0.002 0.000 0.212 27 L C 2.123 179.241 176.870 0.413 0.000 1.073 27 L CA 2.500 57.532 54.840 0.319 0.000 0.753 27 L CB -0.545 41.667 42.059 0.254 0.000 0.890 27 L HN 0.534 nan 8.230 nan 0.000 0.432 28 E N -1.247 119.097 120.200 0.240 0.000 2.482 28 E HA -0.174 4.175 4.350 -0.002 0.000 0.196 28 E C 1.965 178.657 176.600 0.153 0.000 1.047 28 E CA 0.322 56.834 56.400 0.187 0.000 0.869 28 E CB -0.023 29.749 29.700 0.120 0.000 0.836 28 E HN 0.682 nan 8.360 nan 0.000 0.520 29 Q N -0.371 119.523 119.800 0.157 0.000 2.226 29 Q HA -0.101 4.238 4.340 -0.002 0.000 0.204 29 Q C 1.526 177.574 176.000 0.079 0.000 0.975 29 Q CA 0.904 56.770 55.803 0.106 0.000 0.866 29 Q CB 0.045 28.842 28.738 0.098 0.000 0.915 29 Q HN 0.449 nan 8.270 nan 0.000 0.440 30 G N 0.165 109.040 108.800 0.125 0.000 2.184 30 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.264 30 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.264 30 G C -0.021 174.641 174.900 -0.398 0.000 0.975 30 G CA 0.278 45.332 45.100 -0.078 0.000 0.642 30 G HN 0.227 nan 8.290 nan 0.000 0.536 31 Q N -1.358 118.280 119.800 -0.270 0.000 2.274 31 Q HA 0.448 4.787 4.340 -0.002 0.000 0.268 31 Q C -0.261 175.762 176.000 0.038 0.000 1.015 31 Q CA -0.729 54.958 55.803 -0.194 0.000 0.775 31 Q CB 1.153 29.901 28.738 0.016 0.000 1.256 31 Q HN 0.406 nan 8.270 nan 0.000 0.442 32 W N 1.578 122.918 121.300 0.066 0.000 3.005 32 W HA 0.172 4.831 4.660 -0.002 0.000 0.374 32 W C -0.061 176.507 176.519 0.081 0.000 1.076 32 W CA -0.514 56.773 57.345 -0.097 0.000 1.794 32 W CB 0.344 29.715 29.460 -0.148 0.000 1.113 32 W HN 0.501 nan 8.180 nan 0.000 0.584 33 W N 1.566 122.910 121.300 0.073 0.000 2.736 33 W HA 0.417 5.075 4.660 -0.002 0.000 0.355 33 W C 1.323 177.868 176.519 0.043 0.000 1.102 33 W CA -2.425 54.954 57.345 0.056 0.000 1.164 33 W CB -0.000 29.489 29.460 0.050 0.000 1.422 33 W HN -0.019 nan 8.180 nan 0.000 0.572 34 R N 0.420 120.910 120.500 -0.016 0.000 2.152 34 R HA -0.164 4.175 4.340 -0.002 0.000 0.232 34 R C 1.281 177.352 176.300 -0.382 0.000 1.117 34 R CA 1.454 57.472 56.100 -0.138 0.000 0.981 34 R CB -0.245 30.040 30.300 -0.025 0.000 0.870 34 R HN 0.281 nan 8.270 nan 0.000 0.451 35 M N 0.713 119.711 119.600 -1.004 0.000 2.476 35 M HA 0.111 4.590 4.480 -0.002 0.000 0.262 35 M C 1.805 177.812 176.300 -0.488 0.000 1.079 35 M CA 0.989 55.752 55.300 -0.895 0.000 1.104 35 M CB -0.109 31.585 32.600 -1.511 0.000 1.409 35 M HN 0.449 nan 8.290 nan 0.000 0.467 36 G N -1.433 107.169 108.800 -0.330 0.000 2.944 36 G HA2 0.421 4.380 3.960 -0.002 0.000 0.220 36 G HA3 0.421 4.380 3.960 -0.002 0.000 0.220 36 G C 0.747 175.650 174.900 0.005 0.000 1.100 36 G CA 0.291 45.387 45.100 -0.007 0.000 0.780 36 G HN 0.549 nan 8.290 nan 0.000 0.539 37 G N -0.393 108.403 108.800 -0.007 0.000 2.887 37 G HA2 0.442 4.401 3.960 -0.002 0.000 0.277 37 G HA3 0.442 4.401 3.960 -0.002 0.000 0.277 37 G C -0.600 174.304 174.900 0.006 0.000 1.346 37 G CA -0.163 44.948 45.100 0.020 0.000 1.058 37 G HN -0.055 nan 8.290 nan 0.000 0.535 38 D N -2.058 118.356 120.400 0.023 0.000 2.520 38 D HA 0.137 4.776 4.640 -0.002 0.000 0.223 38 D C 1.772 178.104 176.300 0.052 0.000 1.186 38 D CA -0.111 53.909 54.000 0.032 0.000 0.821 38 D CB 0.539 41.358 40.800 0.031 0.000 1.072 38 D HN 0.237 nan 8.370 nan 0.000 0.518 39 E N -0.008 120.219 120.200 0.046 0.000 2.072 39 E HA -0.081 4.268 4.350 -0.002 0.000 0.191 39 E C 2.089 178.756 176.600 0.112 0.000 0.985 39 E CA 0.712 57.149 56.400 0.061 0.000 0.801 39 E CB -0.083 29.626 29.700 0.015 0.000 0.750 39 E HN 0.184 nan 8.360 nan 0.000 0.452 40 V N 2.743 122.721 119.914 0.107 0.000 2.358 40 V HA -0.235 3.884 4.120 -0.002 0.000 0.246 40 V C 2.030 178.243 176.094 0.197 0.000 1.047 40 V CA 1.592 63.996 62.300 0.172 0.000 1.035 40 V CB -0.559 31.352 31.823 0.147 0.000 0.658 40 V HN 0.199 nan 8.190 nan 0.000 0.452 41 N N 0.300 119.082 118.700 0.137 0.000 2.069 41 N HA -0.144 4.595 4.740 -0.002 0.000 0.191 41 N C 2.117 177.694 175.510 0.113 0.000 1.031 41 N CA 1.896 55.021 53.050 0.124 0.000 0.852 41 N CB -0.458 38.079 38.487 0.083 0.000 1.018 41 N HN 0.389 nan 8.380 nan 0.000 0.423 42 S N 0.759 116.525 115.700 0.110 0.000 2.356 42 S HA -0.095 4.374 4.470 -0.002 0.000 0.223 42 S C 1.702 176.379 174.600 0.128 0.000 1.032 42 S CA 0.618 58.879 58.200 0.102 0.000 1.005 42 S CB -0.403 62.857 63.200 0.100 0.000 0.867 42 S HN 0.373 nan 8.310 nan 0.000 0.449 43 F N 2.542 122.519 119.950 0.045 0.000 2.171 43 F HA -0.102 4.424 4.527 -0.002 0.000 0.300 43 F C 2.016 177.875 175.800 0.098 0.000 1.090 43 F CA 1.415 59.439 58.000 0.040 0.000 1.293 43 F CB -0.435 38.548 39.000 -0.028 0.000 1.013 43 F HN 0.218 nan 8.300 nan 0.000 0.486 44 E N -0.004 120.159 120.200 -0.062 0.000 2.051 44 E HA -0.212 4.137 4.350 -0.002 0.000 0.192 44 E C 2.341 178.908 176.600 -0.055 0.000 0.991 44 E CA 1.358 57.710 56.400 -0.080 0.000 0.799 44 E CB -0.216 29.552 29.700 0.112 0.000 0.748 44 E HN 0.429 nan 8.360 nan 0.000 0.449 45 R N 0.912 121.407 120.500 -0.008 0.000 2.073 45 R HA -0.138 4.201 4.340 -0.002 0.000 0.234 45 R C 2.281 178.573 176.300 -0.013 0.000 1.134 45 R CA 1.436 57.536 56.100 -0.000 0.000 0.952 45 R CB -0.151 30.160 30.300 0.017 0.000 0.850 45 R HN 0.220 nan 8.270 nan 0.000 0.433 46 E N -0.131 120.055 120.200 -0.023 0.000 2.085 46 E HA -0.223 4.126 4.350 -0.002 0.000 0.194 46 E C 1.705 178.305 176.600 0.001 0.000 0.994 46 E CA 1.276 57.679 56.400 0.005 0.000 0.801 46 E CB -0.189 29.538 29.700 0.044 0.000 0.743 46 E HN 0.219 nan 8.360 nan 0.000 0.453 47 F N 1.248 120.988 119.950 -0.351 0.000 2.146 47 F HA -0.126 4.400 4.527 -0.002 0.000 0.298 47 F C 2.211 178.002 175.800 -0.016 0.000 1.096 47 F CA 1.322 59.137 58.000 -0.309 0.000 1.275 47 F CB -0.306 38.273 39.000 -0.702 0.000 1.008 47 F HN -0.049 nan 8.300 nan 0.000 0.480 48 A N 0.342 123.197 122.820 0.059 0.000 1.877 48 A HA -0.062 4.257 4.320 -0.002 0.000 0.216 48 A C 2.434 180.017 177.584 -0.001 0.000 1.186 48 A CA 1.823 53.885 52.037 0.041 0.000 0.620 48 A CB -1.605 17.425 19.000 0.050 0.000 0.822 48 A HN 0.470 nan 8.150 nan 0.000 0.443 49 A N -0.913 121.900 122.820 -0.012 0.000 1.892 49 A HA -0.282 4.037 4.320 -0.002 0.000 0.218 49 A C 2.014 179.563 177.584 -0.059 0.000 1.188 49 A CA 2.261 54.279 52.037 -0.033 0.000 0.631 49 A CB -1.089 17.898 19.000 -0.021 0.000 0.822 49 A HN 0.762 nan 8.150 nan 0.000 0.447 50 H N -1.605 117.366 119.070 -0.165 0.000 2.457 50 H HA -0.140 4.415 4.556 -0.002 0.000 0.297 50 H C 1.065 176.061 175.328 -0.555 0.000 1.092 50 H CA 1.944 57.810 56.048 -0.305 0.000 1.309 50 H CB -0.056 29.502 29.762 -0.339 0.000 1.382 50 H HN 0.712 nan 8.280 nan 0.000 0.535 51 H N -1.733 117.238 119.070 -0.165 0.000 2.542 51 H HA 0.244 4.799 4.556 -0.002 0.000 0.283 51 H C 1.346 176.626 175.328 -0.079 0.000 1.059 51 H CA 0.425 56.386 56.048 -0.145 0.000 1.162 51 H CB 0.637 30.242 29.762 -0.262 0.000 1.539 51 H HN 0.452 nan 8.280 nan 0.000 0.543 52 G N 0.796 109.566 108.800 -0.049 0.000 2.321 52 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.287 52 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.287 52 G C 0.396 175.294 174.900 -0.003 0.000 1.018 52 G CA 0.380 45.460 45.100 -0.034 0.000 0.855 52 G HN 0.674 nan 8.290 nan 0.000 0.507 53 A N -0.993 121.838 122.820 0.018 0.000 2.279 53 A HA 0.915 5.234 4.320 -0.002 0.000 0.303 53 A C 1.548 179.099 177.584 -0.056 0.000 1.108 53 A CA 0.634 52.685 52.037 0.023 0.000 0.830 53 A CB 0.857 19.910 19.000 0.088 0.000 1.106 53 A HN 1.570 nan 8.150 nan 0.000 0.493 54 A N 0.338 123.086 122.820 -0.120 0.000 1.898 54 A HA 0.134 4.453 4.320 -0.002 0.000 0.216 54 A C 0.870 178.100 177.584 -0.591 0.000 1.181 54 A CA 1.185 52.998 52.037 -0.373 0.000 0.620 54 A CB -0.365 18.337 19.000 -0.496 0.000 0.819 54 A HN 0.813 nan 8.150 nan 0.000 0.442 55 H N -2.340 116.695 119.070 -0.059 0.000 2.930 55 H HA 0.638 5.193 4.556 -0.002 0.000 0.371 55 H C -0.951 174.419 175.328 0.070 0.000 1.169 55 H CA -0.324 55.595 56.048 -0.215 0.000 1.157 55 H CB 1.636 30.900 29.762 -0.831 0.000 1.789 55 H HN 0.302 nan 8.280 nan 0.000 0.547 56 A N 2.284 125.226 122.820 0.203 0.000 2.343 56 A HA 0.496 4.815 4.320 -0.002 0.000 0.316 56 A C -1.206 176.601 177.584 0.373 0.000 1.104 56 A CA -0.629 51.601 52.037 0.322 0.000 0.768 56 A CB 1.227 20.390 19.000 0.271 0.000 1.213 56 A HN 0.391 nan 8.150 nan 0.000 0.456 57 L N 3.021 124.516 121.223 0.454 0.000 2.301 57 L HA 0.702 5.041 4.340 -0.002 0.000 0.278 57 L C 0.366 177.370 176.870 0.224 0.000 1.022 57 L CA -0.130 54.928 54.840 0.364 0.000 0.854 57 L CB 0.816 43.121 42.059 0.410 0.000 1.226 57 L HN 0.823 nan 8.230 nan 0.000 0.429 58 A N 5.000 127.955 122.820 0.225 0.000 2.450 58 A HA 0.616 4.934 4.320 -0.002 0.000 0.255 58 A C -0.103 177.608 177.584 0.212 0.000 1.096 58 A CA 0.228 52.428 52.037 0.271 0.000 0.778 58 A CB 0.225 19.455 19.000 0.384 0.000 1.031 58 A HN 1.037 nan 8.150 nan 0.000 0.494 59 V N -0.294 119.754 119.914 0.223 0.000 3.156 59 V HA 0.661 4.780 4.120 -0.002 0.000 0.311 59 V C 1.131 177.352 176.094 0.212 0.000 1.208 59 V CA 0.055 62.490 62.300 0.225 0.000 1.063 59 V CB 0.713 32.659 31.823 0.205 0.000 1.098 59 V HN 1.099 nan 8.190 nan 0.000 0.452 60 T N -0.386 114.304 114.554 0.226 0.000 2.699 60 T HA -0.067 4.281 4.350 -0.002 0.000 0.268 60 T C 0.573 175.348 174.700 0.125 0.000 1.036 60 T CA 1.936 64.154 62.100 0.196 0.000 1.147 60 T CB -0.915 68.129 68.868 0.294 0.000 0.862 60 T HN 1.361 nan 8.240 nan 0.000 0.446 61 N N -1.463 117.280 118.700 0.072 0.000 3.185 61 N HA 0.479 5.218 4.740 -0.002 0.000 0.238 61 N C 0.705 176.181 175.510 -0.057 0.000 1.451 61 N CA -0.370 52.666 53.050 -0.024 0.000 0.888 61 N CB 0.588 39.005 38.487 -0.117 0.000 1.413 61 N HN -0.010 nan 8.380 nan 0.000 0.511 62 G N -0.999 107.744 108.800 -0.095 0.000 2.471 62 G HA2 -0.161 3.797 3.960 -0.002 0.000 0.219 62 G HA3 -0.161 3.797 3.960 -0.002 0.000 0.219 62 G C 0.700 175.544 174.900 -0.094 0.000 1.125 62 G CA 1.374 46.402 45.100 -0.119 0.000 0.775 62 G HN 0.599 nan 8.290 nan 0.000 0.548 63 T N 0.039 114.533 114.554 -0.101 0.000 2.777 63 T HA -0.051 4.298 4.350 -0.002 0.000 0.266 63 T C 1.959 176.647 174.700 -0.020 0.000 1.040 63 T CA 1.214 63.266 62.100 -0.081 0.000 1.141 63 T CB -0.315 68.489 68.868 -0.106 0.000 0.868 63 T HN 0.564 nan 8.240 nan 0.000 0.444 64 H N 0.423 119.497 119.070 0.007 0.000 2.462 64 H HA 0.244 4.799 4.556 -0.002 0.000 0.292 64 H C 2.542 177.873 175.328 0.006 0.000 1.049 64 H CA 0.443 56.499 56.048 0.014 0.000 1.334 64 H CB 0.012 29.797 29.762 0.038 0.000 1.404 64 H HN 0.342 nan 8.280 nan 0.000 0.544 65 A N 1.080 123.955 122.820 0.092 0.000 1.908 65 A HA -0.164 4.155 4.320 -0.002 0.000 0.218 65 A C 2.239 179.813 177.584 -0.018 0.000 1.181 65 A CA 1.260 53.315 52.037 0.029 0.000 0.627 65 A CB -0.705 18.280 19.000 -0.024 0.000 0.818 65 A HN 0.288 nan 8.150 nan 0.000 0.445 66 L N -0.624 120.572 121.223 -0.044 0.000 2.093 66 L HA -0.194 4.145 4.340 -0.002 0.000 0.208 66 L C 2.588 179.441 176.870 -0.029 0.000 1.085 66 L CA 1.632 56.431 54.840 -0.069 0.000 0.755 66 L CB -0.561 41.442 42.059 -0.094 0.000 0.904 66 L HN 0.471 nan 8.230 nan 0.000 0.435 67 E N -0.065 120.146 120.200 0.018 0.000 2.051 67 E HA -0.265 4.084 4.350 -0.002 0.000 0.192 67 E C 2.118 178.734 176.600 0.026 0.000 0.991 67 E CA 1.225 57.642 56.400 0.028 0.000 0.799 67 E CB -0.260 29.481 29.700 0.067 0.000 0.748 67 E HN 0.268 nan 8.360 nan 0.000 0.449 68 L N 1.164 122.414 121.223 0.046 0.000 2.027 68 L HA -0.097 4.242 4.340 -0.002 0.000 0.206 68 L C 2.271 179.171 176.870 0.050 0.000 1.074 68 L CA 1.966 56.839 54.840 0.055 0.000 0.745 68 L CB -0.645 41.463 42.059 0.083 0.000 0.898 68 L HN 0.055 nan 8.230 nan 0.000 0.433 69 A N -0.226 122.604 122.820 0.016 0.000 1.865 69 A HA -0.213 4.106 4.320 -0.002 0.000 0.217 69 A C 2.256 179.835 177.584 -0.009 0.000 1.191 69 A CA 2.211 54.239 52.037 -0.014 0.000 0.623 69 A CB -1.129 17.808 19.000 -0.105 0.000 0.826 69 A HN 0.504 nan 8.150 nan 0.000 0.444 70 L N -0.815 120.393 121.223 -0.026 0.000 2.081 70 L HA -0.288 4.051 4.340 -0.002 0.000 0.212 70 L C 2.918 179.787 176.870 -0.003 0.000 1.080 70 L CA 1.972 56.797 54.840 -0.024 0.000 0.754 70 L CB -0.560 41.477 42.059 -0.036 0.000 0.893 70 L HN 0.629 nan 8.230 nan 0.000 0.433 71 Q N 0.221 120.027 119.800 0.010 0.000 2.079 71 Q HA -0.167 4.172 4.340 -0.002 0.000 0.200 71 Q C 2.184 178.203 176.000 0.032 0.000 0.974 71 Q CA 2.079 57.892 55.803 0.017 0.000 0.840 71 Q CB 0.052 28.802 28.738 0.019 0.000 0.898 71 Q HN 0.535 nan 8.270 nan 0.000 0.430 72 V N -2.078 117.869 119.914 0.056 0.000 3.141 72 V HA -0.018 4.101 4.120 -0.002 0.000 0.265 72 V C 1.562 177.695 176.094 0.066 0.000 1.126 72 V CA 1.061 63.405 62.300 0.075 0.000 1.141 72 V CB -0.410 31.491 31.823 0.130 0.000 0.743 72 V HN 0.275 nan 8.190 nan 0.000 0.492 73 M N 0.990 120.616 119.600 0.045 0.000 2.493 73 M HA 0.469 4.948 4.480 -0.002 0.000 0.244 73 M C 1.442 177.751 176.300 0.014 0.000 1.182 73 M CA 0.747 56.065 55.300 0.030 0.000 0.981 73 M CB 0.575 33.181 32.600 0.011 0.000 1.551 73 M HN 0.596 nan 8.290 nan 0.000 0.476 74 G N 0.469 109.277 108.800 0.014 0.000 2.157 74 G HA2 -0.197 3.761 3.960 -0.002 0.000 0.248 74 G HA3 -0.197 3.761 3.960 -0.002 0.000 0.248 74 G C 0.047 174.945 174.900 -0.003 0.000 0.979 74 G CA -0.283 44.821 45.100 0.006 0.000 0.650 74 G HN 0.312 nan 8.290 nan 0.000 0.529 75 V N 0.503 120.413 119.914 -0.007 0.000 2.655 75 V HA 0.618 4.737 4.120 -0.002 0.000 0.300 75 V C 1.114 177.199 176.094 -0.016 0.000 1.044 75 V CA 1.366 63.656 62.300 -0.017 0.000 1.095 75 V CB 1.115 32.923 31.823 -0.025 0.000 0.952 75 V HN 1.496 nan 8.190 nan 0.000 0.485 76 G N 5.194 113.982 108.800 -0.020 0.000 2.340 76 G HA2 0.428 4.387 3.960 -0.002 0.000 0.299 76 G HA3 0.428 4.387 3.960 -0.002 0.000 0.299 76 G C -3.435 171.450 174.900 -0.024 0.000 1.291 76 G CA -0.971 44.117 45.100 -0.020 0.000 0.841 76 G HN 0.464 nan 8.290 nan 0.000 0.500 77 P HA 0.301 nan 4.420 nan 0.000 0.260 77 P C 0.973 178.261 177.300 -0.021 0.000 1.172 77 P CA 2.090 65.176 63.100 -0.024 0.000 0.760 77 P CB 0.701 32.389 31.700 -0.020 0.000 0.773 78 G N 1.529 110.315 108.800 -0.024 0.000 2.176 78 G HA2 -0.183 3.775 3.960 -0.002 0.000 0.232 78 G HA3 -0.183 3.775 3.960 -0.002 0.000 0.232 78 G C 0.244 175.131 174.900 -0.021 0.000 0.986 78 G CA 0.245 45.333 45.100 -0.020 0.000 0.643 78 G HN 0.811 nan 8.290 nan 0.000 0.522 79 T N -1.983 112.556 114.554 -0.026 0.000 2.949 79 T HA 0.770 5.119 4.350 -0.002 0.000 0.287 79 T C -0.574 174.107 174.700 -0.032 0.000 1.034 79 T CA -0.613 61.472 62.100 -0.025 0.000 1.018 79 T CB 2.899 71.752 68.868 -0.024 0.000 1.135 79 T HN 0.226 nan 8.240 nan 0.000 0.532 80 E N 0.149 120.331 120.200 -0.030 0.000 2.222 80 E HA 0.595 4.944 4.350 -0.002 0.000 0.267 80 E C -1.376 175.204 176.600 -0.033 0.000 0.884 80 E CA -1.007 55.373 56.400 -0.032 0.000 0.764 80 E CB 2.513 32.199 29.700 -0.024 0.000 1.169 80 E HN 0.417 nan 8.360 nan 0.000 0.413 81 V N 4.162 124.054 119.914 -0.037 0.000 2.448 81 V HA 0.364 4.483 4.120 -0.002 0.000 0.295 81 V C -0.111 175.961 176.094 -0.036 0.000 1.025 81 V CA -0.665 61.611 62.300 -0.042 0.000 0.859 81 V CB 1.459 33.251 31.823 -0.051 0.000 0.988 81 V HN 0.630 nan 8.190 nan 0.000 0.431 82 I N 5.895 126.441 120.570 -0.040 0.000 2.352 82 I HA 0.469 4.638 4.170 -0.002 0.000 0.290 82 I C -0.135 175.949 176.117 -0.054 0.000 1.036 82 I CA -0.100 61.178 61.300 -0.037 0.000 1.336 82 I CB 1.343 39.322 38.000 -0.035 0.000 1.407 82 I HN 0.575 nan 8.210 nan 0.000 0.497 83 V N 5.146 125.030 119.914 -0.050 0.000 3.078 83 V HA 0.680 4.799 4.120 -0.002 0.000 0.311 83 V C -2.773 173.281 176.094 -0.068 0.000 1.138 83 V CA -2.442 59.809 62.300 -0.081 0.000 1.007 83 V CB 1.770 33.536 31.823 -0.095 0.000 1.045 83 V HN 0.433 nan 8.190 nan 0.000 0.432 84 P HA 0.233 nan 4.420 nan 0.000 0.271 84 P C 0.513 177.788 177.300 -0.041 0.000 1.216 84 P CA 0.362 63.442 63.100 -0.034 0.000 0.776 84 P CB 1.493 33.176 31.700 -0.029 0.000 0.881 85 A N 3.399 126.234 122.820 0.025 0.000 2.066 85 A HA -0.048 4.271 4.320 -0.002 0.000 0.218 85 A C 0.764 178.363 177.584 0.025 0.000 1.157 85 A CA 0.612 52.662 52.037 0.023 0.000 0.670 85 A CB -0.839 18.273 19.000 0.186 0.000 0.804 85 A HN 0.553 nan 8.150 nan 0.000 0.453 86 F N 0.846 120.755 119.950 -0.068 0.000 2.293 86 F HA 0.579 5.105 4.527 -0.002 0.000 0.370 86 F C -0.013 175.729 175.800 -0.096 0.000 1.090 86 F CA 0.165 58.136 58.000 -0.048 0.000 1.133 86 F CB 0.795 39.815 39.000 0.033 0.000 1.360 86 F HN -0.001 nan 8.300 nan 0.000 0.489 87 T N 4.673 118.843 114.554 -0.641 0.000 2.658 87 T HA 0.286 4.635 4.350 -0.002 0.000 0.305 87 T C -1.613 172.337 174.700 -1.251 0.000 1.551 87 T CA -0.579 60.945 62.100 -0.959 0.000 0.985 87 T CB 0.347 68.883 68.868 -0.554 0.000 1.731 87 T HN 0.263 nan 8.240 nan 0.000 0.486 88 F N 2.150 121.242 119.950 -1.431 0.000 2.429 88 F HA 0.426 4.953 4.527 -0.001 0.000 0.348 88 F C 1.388 176.916 175.800 -0.454 0.000 1.109 88 F CA -1.034 56.434 58.000 -0.886 0.000 1.232 88 F CB 0.482 39.148 39.000 -0.556 0.000 1.157 88 F HN 0.567 nan 8.300 nan 0.000 0.564 89 I N 3.208 123.137 120.570 -1.067 0.000 2.399 89 I HA -0.274 3.895 4.170 -0.002 0.000 0.254 89 I C 2.153 177.949 176.117 -0.534 0.000 1.146 89 I CA 1.581 62.463 61.300 -0.696 0.000 1.412 89 I CB -0.517 37.115 38.000 -0.613 0.000 1.076 89 I HN 0.710 nan 8.210 nan 0.000 0.432 90 S N -0.164 115.184 115.700 -0.587 0.000 2.400 90 S HA -0.200 4.269 4.470 -0.002 0.000 0.232 90 S C 2.137 176.640 174.600 -0.161 0.000 1.025 90 S CA 1.535 59.611 58.200 -0.207 0.000 0.993 90 S CB -0.349 62.880 63.200 0.048 0.000 0.808 90 S HN 0.590 nan 8.310 nan 0.000 0.478 91 S N 1.708 117.290 115.700 -0.196 0.000 2.370 91 S HA -0.121 4.348 4.470 -0.002 0.000 0.226 91 S C 2.269 176.780 174.600 -0.148 0.000 1.033 91 S CA 1.541 59.628 58.200 -0.188 0.000 1.011 91 S CB -0.378 62.676 63.200 -0.242 0.000 0.852 91 S HN 0.766 nan 8.310 nan 0.000 0.457 92 S N 1.454 117.073 115.700 -0.137 0.000 2.404 92 S HA -0.023 4.446 4.470 -0.002 0.000 0.223 92 S C 1.905 176.462 174.600 -0.072 0.000 1.040 92 S CA 0.531 58.695 58.200 -0.061 0.000 0.957 92 S CB -0.582 62.653 63.200 0.057 0.000 0.826 92 S HN 0.521 nan 8.310 nan 0.000 0.491 93 Q N 1.843 121.583 119.800 -0.100 0.000 2.133 93 Q HA -0.213 4.126 4.340 -0.002 0.000 0.208 93 Q C 2.227 178.184 176.000 -0.071 0.000 0.991 93 Q CA 1.820 57.567 55.803 -0.093 0.000 0.867 93 Q CB -0.607 28.062 28.738 -0.116 0.000 0.911 93 Q HN 0.662 nan 8.270 nan 0.000 0.417 94 A N 0.560 123.339 122.820 -0.067 0.000 1.940 94 A HA -0.150 4.169 4.320 -0.002 0.000 0.219 94 A C 2.246 179.802 177.584 -0.047 0.000 1.176 94 A CA 1.868 53.879 52.037 -0.043 0.000 0.631 94 A CB -0.912 18.060 19.000 -0.046 0.000 0.814 94 A HN 0.595 nan 8.150 nan 0.000 0.446 95 A N -0.927 121.856 122.820 -0.062 0.000 1.872 95 A HA -0.152 4.167 4.320 -0.002 0.000 0.214 95 A C 2.094 179.636 177.584 -0.069 0.000 1.187 95 A CA 1.490 53.490 52.037 -0.061 0.000 0.614 95 A CB -0.554 18.408 19.000 -0.064 0.000 0.826 95 A HN 0.616 nan 8.150 nan 0.000 0.442 96 Q N -1.096 118.651 119.800 -0.087 0.000 2.226 96 Q HA -0.181 4.158 4.340 -0.002 0.000 0.204 96 Q C 2.183 178.136 176.000 -0.077 0.000 0.975 96 Q CA 1.558 57.296 55.803 -0.108 0.000 0.866 96 Q CB -0.140 28.504 28.738 -0.157 0.000 0.915 96 Q HN 0.634 nan 8.270 nan 0.000 0.440 97 R N 0.514 120.981 120.500 -0.055 0.000 2.235 97 R HA -0.037 4.302 4.340 -0.002 0.000 0.213 97 R C 1.421 177.703 176.300 -0.030 0.000 1.059 97 R CA 0.754 56.833 56.100 -0.034 0.000 0.997 97 R CB 0.080 30.371 30.300 -0.014 0.000 0.884 97 R HN 0.209 nan 8.270 nan 0.000 0.462 98 L N -0.985 120.218 121.223 -0.034 0.000 2.558 98 L HA 0.296 4.635 4.340 -0.002 0.000 0.225 98 L C 0.998 177.848 176.870 -0.034 0.000 1.128 98 L CA 0.528 55.351 54.840 -0.029 0.000 0.868 98 L CB 0.370 42.413 42.059 -0.026 0.000 1.006 98 L HN 0.575 nan 8.230 nan 0.000 0.454 99 G N -0.132 108.641 108.800 -0.045 0.000 2.144 99 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.218 99 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.218 99 G C 0.231 175.100 174.900 -0.052 0.000 0.988 99 G CA -0.012 45.061 45.100 -0.046 0.000 0.659 99 G HN 0.457 nan 8.290 nan 0.000 0.522 100 A N -0.930 121.854 122.820 -0.059 0.000 2.248 100 A HA 0.907 5.226 4.320 -0.002 0.000 0.316 100 A C 0.210 177.744 177.584 -0.084 0.000 1.101 100 A CA -0.157 51.844 52.037 -0.060 0.000 0.875 100 A CB 1.582 20.551 19.000 -0.052 0.000 1.207 100 A HN 1.102 nan 8.150 nan 0.000 0.504 101 V N 0.465 120.331 119.914 -0.080 0.000 2.483 101 V HA 0.432 4.551 4.120 -0.002 0.000 0.295 101 V C 0.125 176.163 176.094 -0.094 0.000 1.035 101 V CA -0.279 61.957 62.300 -0.108 0.000 0.896 101 V CB 1.704 33.478 31.823 -0.082 0.000 0.986 101 V HN 0.905 nan 8.190 nan 0.000 0.447 102 T N 4.439 118.918 114.554 -0.124 0.000 2.767 102 T HA 0.434 4.783 4.350 -0.002 0.000 0.288 102 T C -0.256 174.474 174.700 0.051 0.000 0.963 102 T CA -0.236 61.850 62.100 -0.024 0.000 1.019 102 T CB 1.179 70.078 68.868 0.052 0.000 0.923 102 T HN 0.359 nan 8.240 nan 0.000 0.468 103 V N 7.411 127.348 119.914 0.039 0.000 2.277 103 V HA 0.299 4.418 4.120 -0.002 0.000 0.269 103 V C -2.176 173.943 176.094 0.041 0.000 1.036 103 V CA -2.174 60.154 62.300 0.046 0.000 0.821 103 V CB 0.657 32.486 31.823 0.010 0.000 1.052 103 V HN 0.681 nan 8.190 nan 0.000 0.462 104 P HA 0.283 nan 4.420 nan 0.000 0.271 104 P C -0.551 176.754 177.300 0.009 0.000 1.216 104 P CA 0.114 63.218 63.100 0.007 0.000 0.771 104 P CB 1.477 33.158 31.700 -0.031 0.000 0.864 105 V N 2.779 122.701 119.914 0.012 0.000 2.914 105 V HA 0.262 4.381 4.120 -0.002 0.000 0.314 105 V C 0.240 176.357 176.094 0.039 0.000 1.084 105 V CA -0.631 61.678 62.300 0.015 0.000 0.963 105 V CB 2.401 34.224 31.823 0.001 0.000 1.025 105 V HN 0.460 nan 8.190 nan 0.000 0.432 106 D N 1.137 121.561 120.400 0.041 0.000 2.363 106 D HA 0.361 5.000 4.640 -0.002 0.000 0.240 106 D C -0.253 176.086 176.300 0.064 0.000 1.236 106 D CA 0.314 54.351 54.000 0.062 0.000 0.927 106 D CB 1.453 42.282 40.800 0.049 0.000 1.150 106 D HN 0.466 nan 8.370 nan 0.000 0.458 107 V N -1.042 118.923 119.914 0.084 0.000 3.046 107 V HA 0.481 4.600 4.120 -0.002 0.000 0.316 107 V C -0.075 176.074 176.094 0.090 0.000 1.104 107 V CA -1.148 61.212 62.300 0.099 0.000 1.006 107 V CB 1.588 33.511 31.823 0.167 0.000 1.058 107 V HN 0.507 nan 8.190 nan 0.000 0.440 108 D N 1.050 121.507 120.400 0.095 0.000 2.449 108 D HA 0.425 5.064 4.640 -0.002 0.000 0.236 108 D C 1.168 177.543 176.300 0.125 0.000 1.149 108 D CA 0.816 54.869 54.000 0.088 0.000 0.878 108 D CB 1.688 42.529 40.800 0.068 0.000 1.198 108 D HN 0.934 nan 8.370 nan 0.000 0.446 109 A N 2.906 125.789 122.820 0.106 0.000 2.014 109 A HA 0.102 4.421 4.320 -0.002 0.000 0.218 109 A C 1.834 179.540 177.584 0.204 0.000 1.163 109 A CA 1.567 53.682 52.037 0.131 0.000 0.652 109 A CB -0.429 18.623 19.000 0.087 0.000 0.808 109 A HN 0.600 nan 8.150 nan 0.000 0.449 110 A N -0.897 121.994 122.820 0.118 0.000 1.942 110 A HA 0.131 4.450 4.320 -0.002 0.000 0.209 110 A C 2.266 179.722 177.584 -0.212 0.000 1.214 110 A CA 1.790 53.856 52.037 0.049 0.000 0.686 110 A CB -0.651 18.375 19.000 0.043 0.000 0.871 110 A HN 0.620 nan 8.150 nan 0.000 0.460 111 T N -5.638 108.790 114.554 -0.210 0.000 3.037 111 T HA 0.128 4.476 4.350 -0.002 0.000 0.252 111 T C 0.512 174.982 174.700 -0.383 0.000 1.073 111 T CA 0.878 62.783 62.100 -0.325 0.000 1.091 111 T CB -0.368 68.456 68.868 -0.074 0.000 0.935 111 T HN 0.830 nan 8.240 nan 0.000 0.488 112 Y N 0.098 120.447 120.300 0.081 0.000 4.569 112 Y HA -0.150 4.399 4.550 -0.002 0.000 0.237 112 Y C -0.108 175.901 175.900 0.181 0.000 1.090 112 Y CA -0.852 57.303 58.100 0.092 0.000 2.052 112 Y CB -3.272 35.241 38.460 0.089 0.000 1.621 112 Y HN 0.316 nan 8.280 nan 0.000 0.682 113 N N 0.815 119.621 118.700 0.177 0.000 2.492 113 N HA 0.463 5.202 4.740 -0.002 0.000 0.289 113 N C -0.134 175.422 175.510 0.076 0.000 1.133 113 N CA -0.991 52.126 53.050 0.111 0.000 0.961 113 N CB 1.180 39.697 38.487 0.050 0.000 1.186 113 N HN 0.227 nan 8.380 nan 0.000 0.493 114 L N 1.527 122.769 121.223 0.031 0.000 2.628 114 L HA -0.046 4.293 4.340 -0.002 0.000 0.274 114 L C 0.127 177.002 176.870 0.009 0.000 1.209 114 L CA 0.156 55.002 54.840 0.011 0.000 0.930 114 L CB -0.423 41.614 42.059 -0.036 0.000 1.183 114 L HN 0.476 nan 8.230 nan 0.000 0.492 115 D N 6.953 127.367 120.400 0.024 0.000 2.358 115 D HA 0.149 4.788 4.640 -0.002 0.000 0.258 115 D C -1.691 174.613 176.300 0.008 0.000 1.223 115 D CA -1.235 52.779 54.000 0.022 0.000 0.886 115 D CB 1.209 42.028 40.800 0.032 0.000 1.120 115 D HN 0.415 nan 8.370 nan 0.000 0.482 116 P HA -0.150 nan 4.420 nan 0.000 0.215 116 P C 0.724 178.026 177.300 0.004 0.000 1.153 116 P CA 1.170 64.269 63.100 -0.001 0.000 0.853 116 P CB 0.217 31.919 31.700 0.003 0.000 0.788 117 E N -0.450 119.757 120.200 0.011 0.000 2.072 117 E HA -0.087 4.262 4.350 -0.002 0.000 0.191 117 E C 2.180 178.785 176.600 0.008 0.000 0.985 117 E CA 1.077 57.483 56.400 0.011 0.000 0.801 117 E CB -0.637 29.072 29.700 0.015 0.000 0.750 117 E HN 0.104 nan 8.360 nan 0.000 0.452 118 A N 0.934 123.759 122.820 0.010 0.000 1.978 118 A HA -0.178 4.141 4.320 -0.002 0.000 0.220 118 A C 2.430 180.015 177.584 0.001 0.000 1.170 118 A CA 1.613 53.655 52.037 0.008 0.000 0.636 118 A CB -0.805 18.202 19.000 0.013 0.000 0.810 118 A HN 0.268 nan 8.150 nan 0.000 0.448 119 V N -0.990 118.922 119.914 -0.003 0.000 2.453 119 V HA 0.010 4.129 4.120 -0.002 0.000 0.247 119 V C 2.513 178.602 176.094 -0.008 0.000 1.048 119 V CA 2.010 64.305 62.300 -0.010 0.000 1.049 119 V CB -0.884 30.927 31.823 -0.020 0.000 0.672 119 V HN 0.578 nan 8.190 nan 0.000 0.457 120 A N 0.524 123.341 122.820 -0.005 0.000 1.948 120 A HA -0.080 4.239 4.320 -0.002 0.000 0.220 120 A C 2.431 180.014 177.584 -0.002 0.000 1.177 120 A CA 2.470 54.505 52.037 -0.003 0.000 0.636 120 A CB -1.097 17.904 19.000 0.001 0.000 0.815 120 A HN 1.109 nan 8.150 nan 0.000 0.449 121 A N -1.062 121.758 122.820 -0.001 0.000 2.119 121 A HA 0.414 4.733 4.320 -0.002 0.000 0.216 121 A C 2.163 179.746 177.584 -0.002 0.000 1.152 121 A CA 1.403 53.440 52.037 -0.000 0.000 0.708 121 A CB -0.484 18.517 19.000 0.001 0.000 0.805 121 A HN 0.992 nan 8.150 nan 0.000 0.460 122 A N -0.625 122.192 122.820 -0.004 0.000 2.195 122 A HA 0.430 4.749 4.320 -0.002 0.000 0.210 122 A C 0.862 178.443 177.584 -0.006 0.000 1.165 122 A CA 0.051 52.085 52.037 -0.005 0.000 0.806 122 A CB -0.325 18.672 19.000 -0.006 0.000 0.847 122 A HN 0.206 nan 8.150 nan 0.000 0.482 123 V N 1.128 121.038 119.914 -0.007 0.000 2.694 123 V HA 0.271 4.390 4.120 -0.002 0.000 0.306 123 V C 0.604 176.694 176.094 -0.006 0.000 1.054 123 V CA 0.823 63.118 62.300 -0.009 0.000 1.161 123 V CB 0.774 32.592 31.823 -0.008 0.000 0.916 123 V HN 0.456 nan 8.190 nan 0.000 0.490 124 T N 5.561 120.111 114.554 -0.007 0.000 2.787 124 T HA 0.404 4.753 4.350 -0.002 0.000 0.297 124 T C -2.304 172.392 174.700 -0.007 0.000 1.221 124 T CA -0.707 61.390 62.100 -0.006 0.000 1.006 124 T CB 2.041 70.905 68.868 -0.007 0.000 1.328 124 T HN 0.418 nan 8.240 nan 0.000 0.509 125 P HA 0.224 nan 4.420 nan 0.000 0.242 125 P C 0.956 178.252 177.300 -0.007 0.000 1.197 125 P CA 0.509 63.606 63.100 -0.005 0.000 0.765 125 P CB 0.302 32.000 31.700 -0.004 0.000 0.936 126 R N -1.341 119.154 120.500 -0.009 0.000 2.254 126 R HA 0.133 4.472 4.340 -0.002 0.000 0.193 126 R C 0.190 176.482 176.300 -0.014 0.000 0.929 126 R CA 0.361 56.454 56.100 -0.012 0.000 1.038 126 R CB -0.406 29.886 30.300 -0.013 0.000 1.009 126 R HN -0.006 nan 8.270 nan 0.000 0.512 127 T N 1.291 115.837 114.554 -0.014 0.000 2.778 127 T HA -0.037 4.312 4.350 -0.002 0.000 0.282 127 T C 0.778 175.467 174.700 -0.018 0.000 0.983 127 T CA 0.332 62.422 62.100 -0.018 0.000 1.193 127 T CB 0.998 69.855 68.868 -0.017 0.000 0.938 127 T HN -0.046 nan 8.240 nan 0.000 0.523 128 K N 2.572 122.959 120.400 -0.022 0.000 2.244 128 K HA 0.301 4.620 4.320 -0.002 0.000 0.200 128 K C 0.074 176.659 176.600 -0.025 0.000 1.052 128 K CA 0.421 56.696 56.287 -0.020 0.000 0.980 128 K CB 0.608 33.097 32.500 -0.020 0.000 0.838 128 K HN 0.503 nan 8.250 nan 0.000 0.481 129 V N 1.210 121.104 119.914 -0.034 0.000 2.851 129 V HA 0.403 4.522 4.120 -0.002 0.000 0.307 129 V C -1.006 175.056 176.094 -0.053 0.000 1.129 129 V CA -0.905 61.368 62.300 -0.044 0.000 0.932 129 V CB 2.207 33.998 31.823 -0.053 0.000 1.024 129 V HN -0.029 nan 8.190 nan 0.000 0.426 130 I N 4.702 125.237 120.570 -0.060 0.000 2.354 130 I HA 0.487 4.656 4.170 -0.002 0.000 0.292 130 I C -0.073 175.986 176.117 -0.097 0.000 0.989 130 I CA -0.210 61.048 61.300 -0.069 0.000 1.188 130 I CB 1.512 39.476 38.000 -0.060 0.000 1.342 130 I HN 0.539 nan 8.210 nan 0.000 0.457 131 M N 9.599 129.130 119.600 -0.114 0.000 2.182 131 M HA 0.407 4.886 4.480 -0.002 0.000 0.285 131 M C -2.610 173.573 176.300 -0.194 0.000 0.956 131 M CA -1.707 53.497 55.300 -0.160 0.000 0.878 131 M CB 0.850 33.353 32.600 -0.161 0.000 1.373 131 M HN 0.163 nan 8.290 nan 0.000 0.393 132 P HA 0.097 nan 4.420 nan 0.000 0.269 132 P C -0.936 176.135 177.300 -0.382 0.000 1.215 132 P CA -0.189 62.767 63.100 -0.239 0.000 0.780 132 P CB 1.036 32.604 31.700 -0.221 0.000 0.898 133 V N 3.270 122.960 119.914 -0.373 0.000 2.540 133 V HA 0.169 4.288 4.120 -0.002 0.000 0.302 133 V C 0.196 176.050 176.094 -0.399 0.000 1.035 133 V CA -0.626 61.382 62.300 -0.487 0.000 0.873 133 V CB 1.118 32.697 31.823 -0.408 0.000 0.992 133 V HN 0.530 nan 8.190 nan 0.000 0.428 134 H N 4.842 123.757 119.070 -0.258 0.000 3.014 134 H HA 0.235 4.790 4.556 -0.001 0.000 0.266 134 H C 0.269 175.554 175.328 -0.073 0.000 1.455 134 H CA -0.714 55.240 56.048 -0.158 0.000 1.402 134 H CB 0.363 30.040 29.762 -0.141 0.000 1.626 134 H HN 0.556 nan 8.280 nan 0.000 0.520 135 M N 2.347 122.008 119.600 0.101 0.000 2.408 135 M HA 0.120 4.599 4.480 -0.002 0.000 0.363 135 M C 0.933 177.408 176.300 0.292 0.000 1.636 135 M CA 0.461 55.908 55.300 0.244 0.000 1.029 135 M CB -0.396 32.401 32.600 0.328 0.000 2.068 135 M HN 0.755 nan 8.290 nan 0.000 0.466 136 A N 3.848 126.957 122.820 0.482 0.000 2.861 136 A HA -0.050 4.269 4.320 -0.002 0.000 0.261 136 A C 1.646 179.298 177.584 0.114 0.000 1.351 136 A CA 1.495 53.656 52.037 0.206 0.000 0.904 136 A CB -2.533 16.477 19.000 0.016 0.000 1.076 136 A HN 2.466 nan 8.150 nan 0.000 0.729 137 G N -3.268 105.634 108.800 0.169 0.000 2.201 137 G HA2 0.056 4.015 3.960 -0.002 0.000 0.212 137 G HA3 0.056 4.015 3.960 -0.002 0.000 0.212 137 G C 0.057 174.946 174.900 -0.018 0.000 0.994 137 G CA 0.384 45.525 45.100 0.067 0.000 0.644 137 G HN 1.957 nan 8.290 nan 0.000 0.508 138 L N 3.352 124.571 121.223 -0.006 0.000 2.261 138 L HA 0.677 5.016 4.340 -0.002 0.000 0.289 138 L C 1.056 177.933 176.870 0.011 0.000 1.059 138 L CA -0.636 54.194 54.840 -0.017 0.000 0.816 138 L CB 0.395 42.444 42.059 -0.015 0.000 1.191 138 L HN 0.232 nan 8.230 nan 0.000 0.431 139 M N 3.812 123.367 119.600 -0.074 0.000 2.246 139 M HA 0.120 4.598 4.480 -0.002 0.000 0.327 139 M C 0.742 176.957 176.300 -0.141 0.000 1.090 139 M CA 0.354 55.468 55.300 -0.310 0.000 1.087 139 M CB 0.313 32.697 32.600 -0.359 0.000 1.587 139 M HN 0.800 nan 8.290 nan 0.000 0.444 140 A N 1.759 124.518 122.820 -0.102 0.000 2.280 140 A HA 0.112 4.431 4.320 -0.002 0.000 0.268 140 A C 0.102 177.359 177.584 -0.545 0.000 1.111 140 A CA -0.440 51.505 52.037 -0.153 0.000 0.814 140 A CB 0.184 19.158 19.000 -0.043 0.000 1.093 140 A HN 0.784 nan 8.150 nan 0.000 0.498 141 D N 1.276 121.448 120.400 -0.380 0.000 2.508 141 D HA 0.149 4.788 4.640 -0.002 0.000 0.224 141 D C 0.925 176.932 176.300 -0.488 0.000 1.171 141 D CA -0.166 53.575 54.000 -0.432 0.000 1.006 141 D CB 0.041 40.808 40.800 -0.054 0.000 1.073 141 D HN 0.293 nan 8.370 nan 0.000 0.513 142 M N 1.373 120.334 119.600 -1.064 0.000 2.319 142 M HA -0.083 4.396 4.480 -0.002 0.000 0.265 142 M C 1.065 177.273 176.300 -0.152 0.000 1.068 142 M CA 0.742 55.660 55.300 -0.638 0.000 1.118 142 M CB -0.368 31.633 32.600 -0.998 0.000 1.395 142 M HN 0.238 nan 8.290 nan 0.000 0.435 143 D N 0.891 121.396 120.400 0.174 0.000 2.084 143 D HA -0.052 4.587 4.640 -0.002 0.000 0.196 143 D C 2.050 178.417 176.300 0.111 0.000 0.985 143 D CA 1.784 55.938 54.000 0.256 0.000 0.826 143 D CB -0.151 40.869 40.800 0.366 0.000 0.978 143 D HN 0.311 nan 8.370 nan 0.000 0.456 144 A N 0.488 123.361 122.820 0.089 0.000 1.930 144 A HA -0.099 4.220 4.320 -0.002 0.000 0.217 144 A C 2.064 179.650 177.584 0.004 0.000 1.175 144 A CA 0.756 52.819 52.037 0.044 0.000 0.627 144 A CB -0.465 18.561 19.000 0.044 0.000 0.815 144 A HN 0.122 nan 8.150 nan 0.000 0.443 145 L N -0.437 120.764 121.223 -0.037 0.000 2.093 145 L HA -0.066 4.273 4.340 -0.002 0.000 0.208 145 L C 2.889 179.737 176.870 -0.037 0.000 1.085 145 L CA 1.800 56.607 54.840 -0.055 0.000 0.755 145 L CB -1.315 40.683 42.059 -0.102 0.000 0.904 145 L HN 0.413 nan 8.230 nan 0.000 0.435 146 A N -0.568 122.237 122.820 -0.026 0.000 1.969 146 A HA -0.234 4.085 4.320 -0.002 0.000 0.218 146 A C 2.338 179.926 177.584 0.007 0.000 1.169 146 A CA 1.721 53.754 52.037 -0.007 0.000 0.635 146 A CB -0.377 18.631 19.000 0.014 0.000 0.810 146 A HN 0.391 nan 8.150 nan 0.000 0.445 147 K N 0.363 120.773 120.400 0.016 0.000 2.026 147 K HA -0.040 4.279 4.320 -0.002 0.000 0.208 147 K C 1.542 178.146 176.600 0.008 0.000 1.048 147 K CA 1.783 58.080 56.287 0.017 0.000 0.929 147 K CB -0.544 31.971 32.500 0.025 0.000 0.713 147 K HN 0.406 nan 8.250 nan 0.000 0.439 148 I N 0.767 121.338 120.570 0.001 0.000 2.286 148 I HA -0.274 3.895 4.170 -0.002 0.000 0.248 148 I C 2.500 178.613 176.117 -0.006 0.000 1.115 148 I CA 1.390 62.688 61.300 -0.003 0.000 1.392 148 I CB -0.409 37.585 38.000 -0.009 0.000 1.065 148 I HN 0.340 nan 8.210 nan 0.000 0.418 149 S N 0.322 116.016 115.700 -0.010 0.000 2.356 149 S HA -0.212 4.257 4.470 -0.002 0.000 0.223 149 S C 2.235 176.833 174.600 -0.003 0.000 1.032 149 S CA 1.539 59.732 58.200 -0.011 0.000 1.005 149 S CB -0.256 62.934 63.200 -0.016 0.000 0.867 149 S HN 0.481 nan 8.310 nan 0.000 0.449 150 A N 1.536 124.357 122.820 0.002 0.000 1.877 150 A HA -0.119 4.200 4.320 -0.002 0.000 0.216 150 A C 1.882 179.469 177.584 0.005 0.000 1.186 150 A CA 1.992 54.033 52.037 0.006 0.000 0.620 150 A CB -1.014 17.992 19.000 0.010 0.000 0.822 150 A HN 0.571 nan 8.150 nan 0.000 0.443 151 D N -0.368 120.035 120.400 0.004 0.000 2.117 151 D HA -0.117 4.522 4.640 -0.002 0.000 0.197 151 D C 2.227 178.528 176.300 0.002 0.000 0.987 151 D CA 2.171 56.173 54.000 0.004 0.000 0.829 151 D CB -0.693 40.110 40.800 0.005 0.000 0.961 151 D HN 0.636 nan 8.370 nan 0.000 0.460 152 T N -3.312 111.241 114.554 -0.001 0.000 3.054 152 T HA 0.262 4.611 4.350 -0.002 0.000 0.259 152 T C 1.703 176.402 174.700 -0.002 0.000 1.092 152 T CA 0.787 62.885 62.100 -0.002 0.000 1.121 152 T CB 0.176 69.041 68.868 -0.006 0.000 0.912 152 T HN 0.238 nan 8.240 nan 0.000 0.489 153 G N 0.733 109.532 108.800 -0.002 0.000 2.160 153 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.244 153 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.244 153 G C -0.068 174.830 174.900 -0.004 0.000 1.022 153 G CA -0.029 45.071 45.100 -0.001 0.000 0.741 153 G HN 0.723 nan 8.290 nan 0.000 0.508 154 V N 1.658 121.567 119.914 -0.008 0.000 2.328 154 V HA 0.433 4.552 4.120 -0.002 0.000 0.278 154 V C -1.586 174.498 176.094 -0.017 0.000 1.021 154 V CA -1.688 60.604 62.300 -0.013 0.000 0.838 154 V CB 1.743 33.556 31.823 -0.017 0.000 0.999 154 V HN 0.146 nan 8.190 nan 0.000 0.447 155 P HA 0.205 nan 4.420 nan 0.000 0.269 155 P C -0.526 176.752 177.300 -0.037 0.000 1.215 155 P CA -0.091 62.997 63.100 -0.019 0.000 0.780 155 P CB 0.625 32.319 31.700 -0.010 0.000 0.898 156 L N 2.184 123.380 121.223 -0.046 0.000 2.343 156 L HA 0.512 4.851 4.340 -0.002 0.000 0.275 156 L C 0.016 176.832 176.870 -0.090 0.000 1.056 156 L CA -0.847 53.950 54.840 -0.072 0.000 0.804 156 L CB 0.908 42.921 42.059 -0.077 0.000 1.203 156 L HN 0.252 nan 8.230 nan 0.000 0.440 157 L N 2.648 123.796 121.223 -0.123 0.000 2.376 157 L HA 0.352 4.691 4.340 -0.002 0.000 0.275 157 L C -0.706 176.032 176.870 -0.220 0.000 0.987 157 L CA -0.066 54.680 54.840 -0.157 0.000 0.828 157 L CB 1.812 43.782 42.059 -0.148 0.000 1.249 157 L HN 0.515 nan 8.230 nan 0.000 0.409 158 Q N 3.166 122.811 119.800 -0.259 0.000 2.294 158 Q HA 0.231 4.570 4.340 -0.002 0.000 0.257 158 Q C -0.883 174.829 176.000 -0.481 0.000 0.955 158 Q CA -0.287 55.288 55.803 -0.379 0.000 0.936 158 Q CB 1.229 29.779 28.738 -0.312 0.000 1.188 158 Q HN 0.481 nan 8.270 nan 0.000 0.420 159 D N 2.091 122.163 120.400 -0.546 0.000 2.441 159 D HA 0.224 4.863 4.640 -0.002 0.000 0.221 159 D C -0.454 175.433 176.300 -0.689 0.000 1.156 159 D CA -0.265 53.410 54.000 -0.542 0.000 0.896 159 D CB 0.721 41.253 40.800 -0.446 0.000 1.028 159 D HN 0.608 nan 8.370 nan 0.000 0.509 160 A N 3.258 125.622 122.820 -0.760 0.000 2.610 160 A HA 0.481 4.800 4.320 -0.002 0.000 0.286 160 A C 1.688 178.842 177.584 -0.717 0.000 1.306 160 A CA 0.256 51.824 52.037 -0.781 0.000 0.942 160 A CB -0.001 18.365 19.000 -1.057 0.000 1.112 160 A HN 0.536 nan 8.150 nan 0.000 0.527 161 A N -0.520 121.979 122.820 -0.536 0.000 2.076 161 A HA -0.163 4.156 4.320 -0.002 0.000 0.220 161 A C 1.614 179.139 177.584 -0.097 0.000 1.160 161 A CA 1.647 53.505 52.037 -0.299 0.000 0.653 161 A CB -0.760 18.091 19.000 -0.247 0.000 0.801 161 A HN 0.784 nan 8.150 nan 0.000 0.455 162 H N -2.136 116.740 119.070 -0.323 0.000 2.586 162 H HA 0.414 4.969 4.556 -0.002 0.000 0.273 162 H C 0.997 176.347 175.328 0.037 0.000 0.997 162 H CA 0.209 56.084 56.048 -0.288 0.000 1.177 162 H CB 0.380 30.068 29.762 -0.122 0.000 1.471 162 H HN 0.484 nan 8.280 nan 0.000 0.538 163 A N 0.879 123.799 122.820 0.167 0.000 2.911 163 A HA 0.163 4.482 4.320 -0.002 0.000 0.304 163 A C -0.772 177.031 177.584 0.365 0.000 1.144 163 A CA -0.560 51.609 52.037 0.220 0.000 0.988 163 A CB -0.747 18.366 19.000 0.189 0.000 1.141 163 A HN 0.291 nan 8.150 nan 0.000 0.552 164 H N -0.380 118.951 119.070 0.435 0.000 2.928 164 H HA 0.356 4.911 4.556 -0.002 0.000 0.338 164 H C 1.527 177.087 175.328 0.387 0.000 1.047 164 H CA 1.436 57.797 56.048 0.521 0.000 1.435 164 H CB 0.560 30.556 29.762 0.391 0.000 1.428 164 H HN 0.685 nan 8.280 nan 0.000 0.590 165 G N 1.040 110.168 108.800 0.546 0.000 2.179 165 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.257 165 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.257 165 G C 0.384 175.385 174.900 0.167 0.000 1.010 165 G CA 0.223 45.459 45.100 0.226 0.000 0.736 165 G HN 0.904 nan 8.290 nan 0.000 0.513 166 A N -0.819 122.118 122.820 0.195 0.000 2.269 166 A HA 0.961 5.280 4.320 -0.002 0.000 0.319 166 A C 0.516 178.142 177.584 0.071 0.000 1.110 166 A CA -0.293 51.806 52.037 0.103 0.000 0.847 166 A CB 0.949 19.991 19.000 0.069 0.000 1.161 166 A HN 0.575 nan 8.150 nan 0.000 0.497 167 R N -0.276 120.254 120.500 0.049 0.000 2.651 167 R HA 0.329 4.668 4.340 -0.002 0.000 0.278 167 R C -1.811 174.564 176.300 0.125 0.000 1.010 167 R CA -0.407 55.732 56.100 0.065 0.000 0.896 167 R CB 1.917 32.231 30.300 0.023 0.000 1.211 167 R HN 0.852 nan 8.270 nan 0.000 0.456 168 W N 4.986 126.234 121.300 -0.086 0.000 2.475 168 W HA 0.170 4.829 4.660 -0.001 0.000 0.320 168 W C -0.806 175.682 176.519 -0.053 0.000 1.022 168 W CA -0.391 56.903 57.345 -0.085 0.000 1.240 168 W CB 1.443 30.835 29.460 -0.114 0.000 1.328 168 W HN 0.587 nan 8.180 nan 0.000 0.439 169 Q N 3.748 123.212 119.800 -0.560 0.000 2.452 169 Q HA -0.207 4.132 4.340 -0.002 0.000 0.318 169 Q C 1.049 176.933 176.000 -0.193 0.000 1.386 169 Q CA 1.700 57.227 55.803 -0.461 0.000 0.872 169 Q CB -1.839 26.576 28.738 -0.539 0.000 1.151 169 Q HN 1.123 nan 8.270 nan 0.000 0.417 170 G N -0.756 107.966 108.800 -0.129 0.000 2.196 170 G HA2 -0.381 3.578 3.960 -0.002 0.000 0.268 170 G HA3 -0.381 3.578 3.960 -0.002 0.000 0.268 170 G C 0.251 175.131 174.900 -0.033 0.000 0.975 170 G CA 1.261 46.318 45.100 -0.070 0.000 0.648 170 G HN 0.360 nan 8.290 nan 0.000 0.538 171 K N 0.132 120.533 120.400 0.001 0.000 2.123 171 K HA 0.654 4.973 4.320 -0.002 0.000 0.259 171 K C 0.860 177.495 176.600 0.058 0.000 0.960 171 K CA -0.720 55.590 56.287 0.038 0.000 0.872 171 K CB 0.970 33.521 32.500 0.086 0.000 1.079 171 K HN 0.257 nan 8.250 nan 0.000 0.440 172 R N 0.902 121.424 120.500 0.037 0.000 2.577 172 R HA 0.120 4.459 4.340 -0.002 0.000 0.269 172 R C 1.140 177.501 176.300 0.101 0.000 1.084 172 R CA -0.450 55.678 56.100 0.047 0.000 1.163 172 R CB 0.623 30.914 30.300 -0.015 0.000 1.100 172 R HN 0.356 nan 8.270 nan 0.000 0.547 173 V N 1.202 121.222 119.914 0.176 0.000 2.317 173 V HA -0.234 3.885 4.120 -0.002 0.000 0.251 173 V C 1.847 178.026 176.094 0.142 0.000 1.065 173 V CA 2.413 64.824 62.300 0.185 0.000 1.049 173 V CB -0.597 31.422 31.823 0.327 0.000 0.651 173 V HN 1.079 nan 8.190 nan 0.000 0.450 174 G N -1.259 107.639 108.800 0.162 0.000 3.026 174 G HA2 -0.009 3.950 3.960 -0.002 0.000 0.208 174 G HA3 -0.009 3.950 3.960 -0.002 0.000 0.208 174 G C 0.927 175.867 174.900 0.067 0.000 1.169 174 G CA 0.006 45.173 45.100 0.111 0.000 0.788 174 G HN 0.586 nan 8.290 nan 0.000 0.533 175 E N -0.267 119.970 120.200 0.062 0.000 2.624 175 E HA 0.284 4.633 4.350 -0.002 0.000 0.210 175 E C 0.562 177.195 176.600 0.055 0.000 0.997 175 E CA -0.309 56.117 56.400 0.045 0.000 0.999 175 E CB 0.501 30.220 29.700 0.033 0.000 1.040 175 E HN 0.337 nan 8.360 nan 0.000 0.469 176 L N -0.334 120.924 121.223 0.058 0.000 2.970 176 L HA 0.375 4.714 4.340 -0.002 0.000 0.214 176 L C 0.666 177.559 176.870 0.038 0.000 1.317 176 L CA -0.434 54.440 54.840 0.056 0.000 1.187 176 L CB 0.353 42.434 42.059 0.038 0.000 2.155 176 L HN -0.105 nan 8.230 nan 0.000 0.554 177 D N -0.542 119.874 120.400 0.026 0.000 2.788 177 D HA 0.140 4.779 4.640 -0.002 0.000 0.289 177 D C -0.782 175.532 176.300 0.022 0.000 1.340 177 D CA -0.216 53.802 54.000 0.029 0.000 0.831 177 D CB 0.285 41.102 40.800 0.029 0.000 1.103 177 D HN 0.471 nan 8.370 nan 0.000 0.476 178 S N -0.882 114.823 115.700 0.007 0.000 2.568 178 S HA 0.568 5.037 4.470 -0.002 0.000 0.293 178 S C 0.112 174.689 174.600 -0.038 0.000 1.089 178 S CA -0.946 57.244 58.200 -0.017 0.000 0.945 178 S CB 1.251 64.423 63.200 -0.047 0.000 1.077 178 S HN 0.135 nan 8.310 nan 0.000 0.485 179 I N 1.766 122.293 120.570 -0.071 0.000 2.752 179 I HA 0.403 4.572 4.170 -0.002 0.000 0.287 179 I C 0.636 176.628 176.117 -0.208 0.000 1.188 179 I CA 0.368 61.557 61.300 -0.186 0.000 1.427 179 I CB 0.518 38.382 38.000 -0.227 0.000 1.365 179 I HN 0.928 nan 8.210 nan 0.000 0.585 180 A N 4.159 126.833 122.820 -0.244 0.000 2.469 180 A HA 0.848 5.167 4.320 -0.002 0.000 0.299 180 A C -0.409 176.967 177.584 -0.347 0.000 1.098 180 A CA -0.517 51.339 52.037 -0.302 0.000 0.737 180 A CB 1.705 20.513 19.000 -0.320 0.000 1.312 180 A HN 0.667 nan 8.150 nan 0.000 0.414 181 T N -1.374 112.888 114.554 -0.488 0.000 2.887 181 T HA 0.827 5.176 4.350 -0.002 0.000 0.288 181 T C -0.812 173.499 174.700 -0.648 0.000 1.021 181 T CA -0.422 61.445 62.100 -0.388 0.000 1.000 181 T CB 0.915 69.613 68.868 -0.282 0.000 1.034 181 T HN 0.377 nan 8.240 nan 0.000 0.467 182 F N 0.312 120.063 119.950 -0.332 0.000 2.611 182 F HA 0.752 5.278 4.527 -0.001 0.000 0.324 182 F C 0.543 176.009 175.800 -0.555 0.000 1.061 182 F CA -0.957 56.746 58.000 -0.495 0.000 0.954 182 F CB 2.455 41.081 39.000 -0.624 0.000 1.301 182 F HN 0.749 nan 8.300 nan 0.000 0.482 183 S N 0.240 115.759 115.700 -0.302 0.000 2.532 183 S HA 0.660 5.129 4.470 -0.002 0.000 0.301 183 S C -0.925 173.477 174.600 -0.330 0.000 1.083 183 S CA -0.335 57.687 58.200 -0.297 0.000 1.025 183 S CB 0.570 63.674 63.200 -0.160 0.000 1.056 183 S HN 0.419 nan 8.310 nan 0.000 0.494 184 F N 1.847 121.862 119.950 0.109 0.000 2.835 184 F HA 0.404 4.930 4.527 -0.001 0.000 0.342 184 F C 0.778 176.601 175.800 0.038 0.000 1.202 184 F CA -0.597 57.445 58.000 0.070 0.000 1.240 184 F CB 0.291 39.290 39.000 -0.002 0.000 1.005 184 F HN 0.517 nan 8.300 nan 0.000 0.507 185 Q N 1.219 121.100 119.800 0.135 0.000 2.392 185 Q HA -0.021 4.318 4.340 -0.002 0.000 0.262 185 Q C 1.312 177.403 176.000 0.151 0.000 1.003 185 Q CA 0.336 56.195 55.803 0.093 0.000 0.888 185 Q CB 0.826 29.569 28.738 0.008 0.000 1.260 185 Q HN 0.395 nan 8.270 nan 0.000 0.435 186 N N 2.442 121.229 118.700 0.145 0.000 2.122 186 N HA -0.223 4.516 4.740 -0.002 0.000 0.199 186 N C 1.302 177.042 175.510 0.383 0.000 1.007 186 N CA 2.434 55.602 53.050 0.198 0.000 0.892 186 N CB -0.395 38.176 38.487 0.140 0.000 1.050 186 N HN 0.709 nan 8.380 nan 0.000 0.468 187 G N -0.640 108.370 108.800 0.349 0.000 2.985 187 G HA2 -0.015 3.944 3.960 -0.002 0.000 0.209 187 G HA3 -0.015 3.944 3.960 -0.002 0.000 0.209 187 G C 0.347 175.521 174.900 0.457 0.000 1.165 187 G CA -0.107 45.250 45.100 0.427 0.000 0.776 187 G HN 0.117 nan 8.290 nan 0.000 0.541 188 K N 0.007 120.649 120.400 0.403 0.000 2.118 188 K HA 0.278 4.597 4.320 -0.002 0.000 0.240 188 K C 1.457 178.246 176.600 0.315 0.000 1.035 188 K CA -0.614 55.829 56.287 0.261 0.000 0.899 188 K CB 0.803 33.341 32.500 0.063 0.000 1.085 188 K HN -0.033 nan 8.250 nan 0.000 0.498 189 L N 0.078 121.279 121.223 -0.037 0.000 2.201 189 L HA -0.057 4.282 4.340 -0.002 0.000 0.212 189 L C 1.053 178.022 176.870 0.165 0.000 1.105 189 L CA 1.003 55.748 54.840 -0.158 0.000 0.775 189 L CB -0.243 41.702 42.059 -0.191 0.000 0.913 189 L HN 0.549 nan 8.230 nan 0.000 0.440 190 M N -2.486 117.138 119.600 0.041 0.000 2.446 190 M HA 0.600 5.079 4.480 -0.002 0.000 0.294 190 M C -0.660 175.770 176.300 0.217 0.000 1.158 190 M CA -0.365 55.059 55.300 0.207 0.000 0.899 190 M CB 2.461 35.143 32.600 0.137 0.000 1.687 190 M HN -0.296 nan 8.290 nan 0.000 0.455 191 T N 0.789 115.413 114.554 0.117 0.000 2.868 191 T HA 0.817 5.166 4.350 -0.002 0.000 0.306 191 T C -1.071 173.601 174.700 -0.047 0.000 1.224 191 T CA 0.094 62.256 62.100 0.104 0.000 1.012 191 T CB 2.043 71.021 68.868 0.183 0.000 1.221 191 T HN 0.946 nan 8.240 nan 0.000 0.499 192 A N 1.067 123.866 122.820 -0.035 0.000 2.616 192 A HA 0.664 4.983 4.320 -0.002 0.000 0.294 192 A C 1.411 178.973 177.584 -0.038 0.000 1.091 192 A CA 0.783 52.769 52.037 -0.086 0.000 0.971 192 A CB -0.742 18.169 19.000 -0.150 0.000 1.222 192 A HN 1.986 nan 8.150 nan 0.000 0.521 193 G N -0.282 108.521 108.800 0.005 0.000 2.812 193 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.219 193 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.219 193 G C 0.013 174.940 174.900 0.045 0.000 1.275 193 G CA 0.422 45.533 45.100 0.019 0.000 0.769 193 G HN 0.568 nan 8.290 nan 0.000 0.527 194 E N 0.502 120.729 120.200 0.045 0.000 2.369 194 E HA 0.646 4.995 4.350 -0.002 0.000 0.270 194 E C 0.126 176.788 176.600 0.104 0.000 0.909 194 E CA 0.079 56.517 56.400 0.063 0.000 0.775 194 E CB 1.888 31.614 29.700 0.045 0.000 1.270 194 E HN 1.698 nan 8.360 nan 0.000 0.445 195 G N -0.625 108.260 108.800 0.142 0.000 2.350 195 G HA2 0.464 4.422 3.960 -0.002 0.000 0.305 195 G HA3 0.464 4.422 3.960 -0.002 0.000 0.305 195 G C -0.956 174.085 174.900 0.235 0.000 1.479 195 G CA -0.198 45.046 45.100 0.240 0.000 0.949 195 G HN 0.698 nan 8.290 nan 0.000 0.651 196 G N -1.417 107.533 108.800 0.250 0.000 2.645 196 G HA2 1.110 5.069 3.960 -0.002 0.000 0.292 196 G HA3 1.110 5.069 3.960 -0.002 0.000 0.292 196 G C -0.873 174.076 174.900 0.081 0.000 1.415 196 G CA 0.383 45.454 45.100 -0.050 0.000 0.785 196 G HN 2.261 nan 8.290 nan 0.000 0.483 197 A N -1.113 121.680 122.820 -0.045 0.000 2.589 197 A HA 0.727 5.045 4.320 -0.002 0.000 0.296 197 A C -1.482 176.174 177.584 0.120 0.000 1.062 197 A CA -0.460 51.641 52.037 0.106 0.000 0.686 197 A CB 1.689 20.729 19.000 0.067 0.000 1.282 197 A HN 1.508 nan 8.150 nan 0.000 0.404 198 V N 1.323 121.319 119.914 0.137 0.000 2.417 198 V HA 0.626 4.745 4.120 -0.002 0.000 0.291 198 V C -0.320 175.799 176.094 0.041 0.000 1.024 198 V CA -0.636 61.666 62.300 0.004 0.000 0.861 198 V CB 1.339 33.115 31.823 -0.079 0.000 0.985 198 V HN 0.748 nan 8.190 nan 0.000 0.436 199 V N 5.504 125.376 119.914 -0.070 0.000 2.555 199 V HA 0.618 4.737 4.120 -0.002 0.000 0.302 199 V C -1.093 174.910 176.094 -0.152 0.000 1.038 199 V CA -0.450 61.905 62.300 0.092 0.000 0.887 199 V CB 1.922 33.919 31.823 0.291 0.000 0.991 199 V HN 0.708 nan 8.190 nan 0.000 0.434 200 F N 7.184 127.219 119.950 0.141 0.000 2.467 200 F HA 0.578 5.104 4.527 -0.002 0.000 0.336 200 F C -1.927 173.912 175.800 0.065 0.000 1.123 200 F CA -2.500 55.576 58.000 0.127 0.000 0.964 200 F CB 1.729 40.855 39.000 0.211 0.000 1.136 200 F HN 0.336 nan 8.300 nan 0.000 0.447 201 P HA -0.014 nan 4.420 nan 0.000 0.275 201 P C -0.395 176.959 177.300 0.090 0.000 1.266 201 P CA -0.337 62.824 63.100 0.101 0.000 0.793 201 P CB 0.908 32.653 31.700 0.075 0.000 1.074 202 D N -0.722 119.696 120.400 0.030 0.000 2.472 202 D HA 0.098 4.737 4.640 -0.002 0.000 0.237 202 D C 1.415 177.743 176.300 0.047 0.000 1.141 202 D CA 2.172 56.177 54.000 0.007 0.000 0.875 202 D CB 0.190 40.988 40.800 -0.003 0.000 1.192 202 D HN 0.723 nan 8.370 nan 0.000 0.450 203 G N 3.099 111.930 108.800 0.052 0.000 2.217 203 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.246 203 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.246 203 G C 0.564 175.528 174.900 0.107 0.000 0.990 203 G CA -0.087 45.055 45.100 0.069 0.000 0.627 203 G HN 0.583 nan 8.290 nan 0.000 0.522 204 E N 0.758 121.057 120.200 0.165 0.000 2.609 204 E HA 0.212 4.561 4.350 -0.002 0.000 0.208 204 E C 1.474 178.193 176.600 0.199 0.000 1.013 204 E CA 0.446 56.974 56.400 0.214 0.000 1.093 204 E CB 0.181 30.078 29.700 0.328 0.000 1.129 204 E HN 0.384 nan 8.360 nan 0.000 0.450 205 T N 0.864 115.525 114.554 0.178 0.000 2.759 205 T HA -0.193 4.156 4.350 -0.002 0.000 0.269 205 T C 1.764 176.470 174.700 0.011 0.000 1.042 205 T CA 1.396 63.569 62.100 0.122 0.000 1.140 205 T CB 0.104 69.088 68.868 0.194 0.000 0.864 205 T HN 0.291 nan 8.240 nan 0.000 0.455 206 E N 0.634 120.848 120.200 0.023 0.000 2.150 206 E HA -0.078 4.271 4.350 -0.002 0.000 0.193 206 E C 2.222 178.803 176.600 -0.031 0.000 0.985 206 E CA 0.844 57.238 56.400 -0.010 0.000 0.814 206 E CB 0.095 29.802 29.700 0.011 0.000 0.752 206 E HN 0.346 nan 8.360 nan 0.000 0.466 207 K N -0.512 119.899 120.400 0.018 0.000 2.155 207 K HA -0.150 4.169 4.320 -0.002 0.000 0.203 207 K C 2.040 178.577 176.600 -0.105 0.000 1.052 207 K CA 0.944 57.271 56.287 0.066 0.000 0.948 207 K CB -0.182 32.465 32.500 0.244 0.000 0.728 207 K HN 0.226 nan 8.250 nan 0.000 0.448 208 Y N 2.654 122.575 120.300 -0.633 0.000 2.181 208 Y HA -0.203 4.346 4.550 -0.002 0.000 0.288 208 Y C 1.878 177.468 175.900 -0.517 0.000 1.146 208 Y CA 1.558 58.928 58.100 -1.215 0.000 1.164 208 Y CB 0.007 37.616 38.460 -1.419 0.000 0.982 208 Y HN 0.054 nan 8.280 nan 0.000 0.515 209 E N -0.687 119.187 120.200 -0.544 0.000 2.047 209 E HA -0.153 4.196 4.350 -0.002 0.000 0.191 209 E C 2.128 178.576 176.600 -0.254 0.000 0.987 209 E CA 1.775 57.897 56.400 -0.464 0.000 0.799 209 E CB -0.599 28.953 29.700 -0.247 0.000 0.752 209 E HN 0.454 nan 8.360 nan 0.000 0.449 210 T N 1.726 116.191 114.554 -0.149 0.000 2.684 210 T HA -0.174 4.175 4.350 -0.002 0.000 0.267 210 T C 2.078 176.765 174.700 -0.022 0.000 1.036 210 T CA 1.622 63.692 62.100 -0.049 0.000 1.148 210 T CB -0.303 68.560 68.868 -0.009 0.000 0.863 210 T HN 0.292 nan 8.240 nan 0.000 0.436 211 A N 0.873 123.672 122.820 -0.037 0.000 1.908 211 A HA -0.063 4.256 4.320 -0.002 0.000 0.218 211 A C 2.017 179.585 177.584 -0.027 0.000 1.181 211 A CA 1.456 53.511 52.037 0.030 0.000 0.627 211 A CB -1.070 18.044 19.000 0.191 0.000 0.818 211 A HN 0.465 nan 8.150 nan 0.000 0.445 212 F N 0.408 120.173 119.950 -0.308 0.000 2.065 212 F HA -0.214 4.312 4.527 -0.002 0.000 0.298 212 F C 2.070 177.915 175.800 0.076 0.000 1.112 212 F CA 1.975 59.840 58.000 -0.223 0.000 1.212 212 F CB -0.288 38.450 39.000 -0.437 0.000 0.975 212 F HN 0.158 nan 8.300 nan 0.000 0.476 213 L N -0.158 121.203 121.223 0.230 0.000 1.989 213 L HA -0.266 4.073 4.340 -0.002 0.000 0.211 213 L C 2.666 179.601 176.870 0.108 0.000 1.071 213 L CA 1.560 56.500 54.840 0.166 0.000 0.749 213 L CB -0.618 41.498 42.059 0.095 0.000 0.890 213 L HN 0.069 nan 8.230 nan 0.000 0.431 214 R N -0.776 119.773 120.500 0.083 0.000 2.193 214 R HA -0.177 4.162 4.340 -0.002 0.000 0.229 214 R C 2.067 178.410 176.300 0.071 0.000 1.110 214 R CA 1.204 57.344 56.100 0.067 0.000 0.988 214 R CB -0.534 29.800 30.300 0.058 0.000 0.871 214 R HN 0.616 nan 8.270 nan 0.000 0.458 215 H N -1.242 117.780 119.070 -0.079 0.000 2.548 215 H HA 0.132 4.687 4.556 -0.002 0.000 0.265 215 H C 0.212 175.466 175.328 -0.124 0.000 0.969 215 H CA 0.481 56.463 56.048 -0.110 0.000 1.155 215 H CB 0.411 30.084 29.762 -0.149 0.000 1.394 215 H HN -0.125 nan 8.280 nan 0.000 0.570 216 S N 0.209 115.756 115.700 -0.256 0.000 2.499 216 S HA 0.329 4.798 4.470 -0.002 0.000 0.238 216 S C 0.068 174.656 174.600 -0.020 0.000 1.205 216 S CA 0.044 58.077 58.200 -0.278 0.000 1.203 216 S CB -1.346 61.666 63.200 -0.315 0.000 0.954 216 S HN 0.559 nan 8.310 nan 0.000 0.484 217 C N 0.565 119.869 119.300 0.007 0.000 4.331 217 C HA -0.197 4.262 4.460 -0.002 0.000 0.293 217 C C 1.650 176.765 174.990 0.208 0.000 1.436 217 C CA 0.368 59.437 59.018 0.085 0.000 1.993 217 C CB -2.435 25.369 27.740 0.107 0.000 1.266 217 C HN 1.245 nan 8.230 nan 0.000 0.795 218 G N 0.225 109.113 108.800 0.148 0.000 2.258 218 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.274 218 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.274 218 G C -0.025 174.979 174.900 0.173 0.000 1.021 218 G CA 0.842 46.037 45.100 0.159 0.000 0.798 218 G HN 0.982 nan 8.290 nan 0.000 0.507 219 R N 0.474 121.066 120.500 0.154 0.000 2.295 219 R HA 0.498 4.837 4.340 -0.002 0.000 0.324 219 R C -2.282 174.051 176.300 0.055 0.000 0.968 219 R CA -2.123 53.995 56.100 0.030 0.000 0.837 219 R CB 1.257 31.584 30.300 0.044 0.000 1.133 219 R HN 0.018 nan 8.270 nan 0.000 0.450 220 P HA -0.058 nan 4.420 nan 0.000 0.264 220 P C -0.027 177.290 177.300 0.027 0.000 1.179 220 P CA 0.133 63.250 63.100 0.028 0.000 0.763 220 P CB 0.574 32.276 31.700 0.004 0.000 0.806 221 R N 2.282 122.803 120.500 0.035 0.000 2.117 221 R HA -0.199 4.140 4.340 -0.002 0.000 0.243 221 R C 0.090 176.369 176.300 -0.034 0.000 1.143 221 R CA 2.219 58.334 56.100 0.024 0.000 0.968 221 R CB -0.257 30.026 30.300 -0.029 0.000 0.863 221 R HN 0.599 nan 8.270 nan 0.000 0.444 222 D N -1.066 119.304 120.400 -0.050 0.000 2.788 222 D HA 0.068 4.707 4.640 -0.002 0.000 0.289 222 D C -0.878 175.374 176.300 -0.080 0.000 1.340 222 D CA -0.513 53.450 54.000 -0.062 0.000 0.831 222 D CB 0.399 41.164 40.800 -0.059 0.000 1.103 222 D HN 0.154 nan 8.370 nan 0.000 0.476 223 D N 0.397 120.740 120.400 -0.095 0.000 2.424 223 D HA 0.092 4.731 4.640 -0.002 0.000 0.244 223 D C 0.850 177.002 176.300 -0.246 0.000 1.134 223 D CA -0.055 53.848 54.000 -0.161 0.000 0.881 223 D CB 0.903 41.595 40.800 -0.180 0.000 1.191 223 D HN 0.060 nan 8.370 nan 0.000 0.445 224 R N 2.059 122.370 120.500 -0.315 0.000 2.446 224 R HA 0.211 4.550 4.340 -0.002 0.000 0.254 224 R C 0.501 176.487 176.300 -0.523 0.000 0.918 224 R CA -0.205 55.681 56.100 -0.356 0.000 1.069 224 R CB 0.670 30.835 30.300 -0.225 0.000 1.194 224 R HN 0.292 nan 8.270 nan 0.000 0.534 225 R N 0.154 120.249 120.500 -0.675 0.000 2.613 225 R HA 0.151 4.490 4.340 -0.002 0.000 0.361 225 R C -0.778 175.171 176.300 -0.586 0.000 1.072 225 R CA -0.533 55.150 56.100 -0.695 0.000 1.089 225 R CB -0.314 29.465 30.300 -0.869 0.000 1.343 225 R HN 0.118 nan 8.270 nan 0.000 0.571 226 Y N -0.179 119.909 120.300 -0.353 0.000 3.234 226 Y HA -0.239 4.310 4.550 -0.002 0.000 0.207 226 Y C -0.575 175.236 175.900 -0.149 0.000 1.316 226 Y CA -0.199 57.792 58.100 -0.182 0.000 1.309 226 Y CB -2.620 35.877 38.460 0.061 0.000 1.408 226 Y HN 0.016 nan 8.280 nan 0.000 0.544 227 F N 1.172 121.030 119.950 -0.154 0.000 2.462 227 F HA 0.250 4.776 4.527 -0.002 0.000 0.354 227 F C 1.075 176.724 175.800 -0.251 0.000 1.192 227 F CA -0.938 56.995 58.000 -0.113 0.000 1.173 227 F CB -0.028 38.930 39.000 -0.070 0.000 1.402 227 F HN 0.139 nan 8.300 nan 0.000 0.595 228 H N 4.603 123.823 119.070 0.249 0.000 2.782 228 H HA 0.165 4.720 4.556 -0.002 0.000 0.285 228 H C 0.879 176.272 175.328 0.108 0.000 1.093 228 H CA -0.210 55.929 56.048 0.152 0.000 1.410 228 H CB 1.233 31.067 29.762 0.120 0.000 1.439 228 H HN 0.495 nan 8.280 nan 0.000 0.469 229 K N 3.391 123.870 120.400 0.131 0.000 2.098 229 K HA 0.095 4.414 4.320 -0.002 0.000 0.203 229 K C 1.224 177.868 176.600 0.073 0.000 1.051 229 K CA 0.948 57.280 56.287 0.076 0.000 0.957 229 K CB 0.676 33.203 32.500 0.044 0.000 0.738 229 K HN 0.550 nan 8.250 nan 0.000 0.447 230 I N -2.975 117.648 120.570 0.088 0.000 3.074 230 I HA 0.569 4.738 4.170 -0.002 0.000 0.310 230 I C -0.427 175.734 176.117 0.074 0.000 1.153 230 I CA -1.482 59.857 61.300 0.065 0.000 0.993 230 I CB 1.907 39.935 38.000 0.046 0.000 1.237 230 I HN -0.153 nan 8.210 nan 0.000 0.443 231 A N 1.891 124.739 122.820 0.047 0.000 2.325 231 A HA 0.874 5.193 4.320 -0.002 0.000 0.260 231 A C 0.669 178.270 177.584 0.028 0.000 1.133 231 A CA 0.677 52.733 52.037 0.032 0.000 0.801 231 A CB -0.253 18.755 19.000 0.014 0.000 1.092 231 A HN 1.645 nan 8.150 nan 0.000 0.504 232 G N -1.924 106.882 108.800 0.010 0.000 2.451 232 G HA2 0.465 4.424 3.960 -0.002 0.000 0.083 232 G HA3 0.465 4.424 3.960 -0.002 0.000 0.083 232 G C -0.102 174.783 174.900 -0.024 0.000 1.107 232 G CA 0.782 45.882 45.100 0.001 0.000 1.117 232 G HN 1.791 nan 8.290 nan 0.000 0.454 233 S N -1.454 114.226 115.700 -0.033 0.000 2.755 233 S HA 0.593 5.062 4.470 -0.002 0.000 0.286 233 S C -2.041 172.515 174.600 -0.073 0.000 1.207 233 S CA 0.017 58.177 58.200 -0.066 0.000 0.892 233 S CB 1.461 64.593 63.200 -0.113 0.000 1.240 233 S HN 1.091 nan 8.310 nan 0.000 0.525 234 N N 1.294 119.937 118.700 -0.095 0.000 2.443 234 N HA 0.528 5.267 4.740 -0.002 0.000 0.269 234 N C -0.972 174.473 175.510 -0.108 0.000 0.985 234 N CA -0.202 52.784 53.050 -0.107 0.000 0.921 234 N CB 0.680 39.133 38.487 -0.056 0.000 1.195 234 N HN 0.635 nan 8.380 nan 0.000 0.492 235 M N 2.336 121.866 119.600 -0.115 0.000 2.747 235 M HA 0.302 4.781 4.480 -0.002 0.000 0.402 235 M C -0.023 176.356 176.300 0.131 0.000 1.238 235 M CA -0.436 54.889 55.300 0.041 0.000 0.877 235 M CB 0.664 33.325 32.600 0.102 0.000 1.424 235 M HN 0.109 nan 8.290 nan 0.000 0.511 236 R N 1.030 121.500 120.500 -0.051 0.000 2.543 236 R HA 0.400 4.739 4.340 -0.002 0.000 0.277 236 R C -0.583 175.799 176.300 0.137 0.000 1.074 236 R CA -0.380 55.725 56.100 0.009 0.000 1.076 236 R CB 0.930 31.170 30.300 -0.100 0.000 0.993 236 R HN 0.145 nan 8.270 nan 0.000 0.459 237 L N 2.770 124.099 121.223 0.176 0.000 2.334 237 L HA 0.207 4.546 4.340 -0.002 0.000 0.277 237 L C -0.255 176.700 176.870 0.140 0.000 1.075 237 L CA -0.286 54.645 54.840 0.151 0.000 0.804 237 L CB 1.200 43.349 42.059 0.150 0.000 1.174 237 L HN 0.687 nan 8.230 nan 0.000 0.438 238 N N 1.813 120.592 118.700 0.131 0.000 2.493 238 N HA 0.155 4.894 4.740 -0.002 0.000 0.275 238 N C 0.269 175.812 175.510 0.055 0.000 1.186 238 N CA -0.477 52.656 53.050 0.138 0.000 0.978 238 N CB 0.637 39.238 38.487 0.191 0.000 1.184 238 N HN 0.549 nan 8.380 nan 0.000 0.487 239 E N 0.415 120.601 120.200 -0.024 0.000 2.153 239 E HA -0.137 4.212 4.350 -0.002 0.000 0.194 239 E C 1.126 177.608 176.600 -0.197 0.000 0.988 239 E CA 1.200 57.519 56.400 -0.134 0.000 0.811 239 E CB -0.383 29.206 29.700 -0.184 0.000 0.746 239 E HN 0.666 nan 8.360 nan 0.000 0.466 240 F N 1.465 121.394 119.950 -0.034 0.000 2.146 240 F HA -0.126 4.399 4.527 -0.002 0.000 0.298 240 F C 2.730 178.461 175.800 -0.116 0.000 1.096 240 F CA 0.945 58.883 58.000 -0.102 0.000 1.275 240 F CB -0.768 38.136 39.000 -0.159 0.000 1.008 240 F HN -0.114 nan 8.300 nan 0.000 0.480 241 S N 0.236 115.979 115.700 0.072 0.000 2.356 241 S HA -0.203 4.266 4.470 -0.002 0.000 0.223 241 S C 2.407 176.883 174.600 -0.206 0.000 1.032 241 S CA 1.111 59.278 58.200 -0.056 0.000 1.005 241 S CB -0.845 62.333 63.200 -0.036 0.000 0.867 241 S HN 0.374 nan 8.310 nan 0.000 0.449 242 A N 1.882 124.585 122.820 -0.194 0.000 1.883 242 A HA -0.166 4.153 4.320 -0.002 0.000 0.217 242 A C 2.409 179.820 177.584 -0.289 0.000 1.186 242 A CA 2.310 54.151 52.037 -0.327 0.000 0.624 242 A CB -1.196 17.744 19.000 -0.100 0.000 0.822 242 A HN 0.645 nan 8.150 nan 0.000 0.444 243 S N -0.472 115.150 115.700 -0.130 0.000 2.382 243 S HA -0.124 4.345 4.470 -0.002 0.000 0.228 243 S C 1.743 176.277 174.600 -0.109 0.000 1.027 243 S CA 1.572 59.726 58.200 -0.076 0.000 0.991 243 S CB -0.894 62.293 63.200 -0.023 0.000 0.823 243 S HN 0.284 nan 8.310 nan 0.000 0.469 244 V N 1.422 121.253 119.914 -0.140 0.000 2.515 244 V HA -0.042 4.077 4.120 -0.002 0.000 0.250 244 V C 2.521 178.480 176.094 -0.225 0.000 1.058 244 V CA 1.168 63.380 62.300 -0.148 0.000 1.064 244 V CB -0.784 30.952 31.823 -0.145 0.000 0.675 244 V HN 0.375 nan 8.190 nan 0.000 0.461 245 L N -0.132 120.844 121.223 -0.412 0.000 2.093 245 L HA -0.052 4.287 4.340 -0.002 0.000 0.208 245 L C 2.531 179.212 176.870 -0.314 0.000 1.085 245 L CA 1.684 56.151 54.840 -0.621 0.000 0.755 245 L CB -1.138 40.048 42.059 -1.455 0.000 0.904 245 L HN 0.283 nan 8.230 nan 0.000 0.435 246 R N -0.832 119.574 120.500 -0.157 0.000 2.096 246 R HA -0.118 4.221 4.340 -0.002 0.000 0.235 246 R C 2.198 178.535 176.300 0.062 0.000 1.127 246 R CA 1.324 57.489 56.100 0.109 0.000 0.968 246 R CB -0.480 29.896 30.300 0.126 0.000 0.861 246 R HN 0.350 nan 8.270 nan 0.000 0.440 247 A N 0.843 123.666 122.820 0.004 0.000 1.969 247 A HA -0.138 4.181 4.320 -0.002 0.000 0.218 247 A C 1.994 179.584 177.584 0.011 0.000 1.169 247 A CA 0.974 53.019 52.037 0.013 0.000 0.635 247 A CB -0.137 18.864 19.000 0.002 0.000 0.810 247 A HN 0.219 nan 8.150 nan 0.000 0.445 248 Q N -0.581 119.206 119.800 -0.021 0.000 2.096 248 Q HA -0.020 4.319 4.340 -0.002 0.000 0.197 248 Q C 2.170 178.203 176.000 0.055 0.000 0.964 248 Q CA 0.819 56.620 55.803 -0.003 0.000 0.838 248 Q CB -0.415 28.292 28.738 -0.052 0.000 0.906 248 Q HN 0.699 nan 8.270 nan 0.000 0.444 249 L N 0.617 121.884 121.223 0.074 0.000 2.043 249 L HA -0.221 4.118 4.340 -0.002 0.000 0.212 249 L C 2.153 179.050 176.870 0.046 0.000 1.075 249 L CA 1.499 56.388 54.840 0.082 0.000 0.752 249 L CB -0.406 41.749 42.059 0.160 0.000 0.891 249 L HN 0.156 nan 8.230 nan 0.000 0.432 250 A N -0.279 122.587 122.820 0.077 0.000 2.121 250 A HA -0.162 4.157 4.320 -0.002 0.000 0.218 250 A C 2.064 179.705 177.584 0.095 0.000 1.154 250 A CA 1.153 53.243 52.037 0.090 0.000 0.679 250 A CB -0.355 18.692 19.000 0.078 0.000 0.795 250 A HN 0.534 nan 8.150 nan 0.000 0.458 251 R N -1.262 119.295 120.500 0.094 0.000 2.334 251 R HA 0.216 4.555 4.340 -0.002 0.000 0.212 251 R C 1.692 178.075 176.300 0.138 0.000 0.897 251 R CA 0.215 56.382 56.100 0.111 0.000 1.056 251 R CB -0.326 30.042 30.300 0.114 0.000 1.046 251 R HN 0.423 nan 8.270 nan 0.000 0.513 252 L N 2.144 123.445 121.223 0.130 0.000 1.956 252 L HA -0.207 4.131 4.340 -0.002 0.000 0.216 252 L C 1.259 178.225 176.870 0.161 0.000 1.073 252 L CA 2.118 57.046 54.840 0.146 0.000 0.762 252 L CB -0.486 41.628 42.059 0.091 0.000 0.889 252 L HN -0.010 nan 8.230 nan 0.000 0.433 253 D N -0.274 120.235 120.400 0.182 0.000 2.158 253 D HA -0.245 4.394 4.640 -0.002 0.000 0.197 253 D C 2.108 178.486 176.300 0.130 0.000 0.995 253 D CA 1.680 55.780 54.000 0.166 0.000 0.846 253 D CB -0.193 40.702 40.800 0.158 0.000 0.941 253 D HN 0.789 nan 8.370 nan 0.000 0.456 254 E N 0.294 120.569 120.200 0.124 0.000 2.285 254 E HA -0.133 4.216 4.350 -0.002 0.000 0.194 254 E C 1.680 178.355 176.600 0.124 0.000 0.997 254 E CA 0.525 56.991 56.400 0.110 0.000 0.845 254 E CB -0.181 29.576 29.700 0.096 0.000 0.782 254 E HN 0.290 nan 8.360 nan 0.000 0.491 255 Q N 0.594 120.481 119.800 0.145 0.000 2.137 255 Q HA 0.061 4.400 4.340 -0.002 0.000 0.198 255 Q C 2.247 178.330 176.000 0.139 0.000 0.960 255 Q CA 0.964 56.862 55.803 0.158 0.000 0.847 255 Q CB 0.064 28.929 28.738 0.210 0.000 0.915 255 Q HN 0.347 nan 8.270 nan 0.000 0.448 256 I N 0.523 121.178 120.570 0.142 0.000 2.361 256 I HA -0.259 3.910 4.170 -0.002 0.000 0.251 256 I C 2.238 178.462 176.117 0.179 0.000 1.133 256 I CA 0.851 62.250 61.300 0.165 0.000 1.413 256 I CB -0.234 37.860 38.000 0.157 0.000 1.073 256 I HN 0.175 nan 8.210 nan 0.000 0.424 257 A N 0.306 123.209 122.820 0.139 0.000 1.897 257 A HA -0.093 4.226 4.320 -0.002 0.000 0.215 257 A C 2.405 180.052 177.584 0.106 0.000 1.181 257 A CA 1.195 53.303 52.037 0.119 0.000 0.620 257 A CB -0.801 18.256 19.000 0.095 0.000 0.821 257 A HN 0.192 nan 8.150 nan 0.000 0.443 258 V N 0.319 120.294 119.914 0.102 0.000 2.343 258 V HA -0.274 3.845 4.120 -0.002 0.000 0.247 258 V C 2.641 178.781 176.094 0.076 0.000 1.051 258 V CA 2.223 64.576 62.300 0.089 0.000 1.036 258 V CB -0.837 31.046 31.823 0.099 0.000 0.654 258 V HN 0.501 nan 8.190 nan 0.000 0.451 259 R N -0.221 120.327 120.500 0.080 0.000 2.096 259 R HA -0.210 4.129 4.340 -0.002 0.000 0.235 259 R C 2.104 178.309 176.300 -0.159 0.000 1.127 259 R CA 1.903 58.009 56.100 0.010 0.000 0.968 259 R CB -0.466 29.874 30.300 0.065 0.000 0.861 259 R HN 0.549 nan 8.270 nan 0.000 0.440 260 D N 0.432 120.802 120.400 -0.049 0.000 2.144 260 D HA -0.141 4.498 4.640 -0.002 0.000 0.200 260 D C 1.670 177.999 176.300 0.048 0.000 0.978 260 D CA 1.083 55.083 54.000 -0.000 0.000 0.833 260 D CB 0.179 41.124 40.800 0.241 0.000 0.961 260 D HN 0.195 nan 8.370 nan 0.000 0.470 261 E N -0.745 119.485 120.200 0.049 0.000 2.107 261 E HA -0.103 4.246 4.350 -0.002 0.000 0.191 261 E C 2.045 178.660 176.600 0.024 0.000 0.982 261 E CA 0.422 56.848 56.400 0.042 0.000 0.809 261 E CB 0.248 29.975 29.700 0.045 0.000 0.756 261 E HN 0.174 nan 8.360 nan 0.000 0.459 262 R N 0.090 120.606 120.500 0.026 0.000 2.119 262 R HA -0.096 4.243 4.340 -0.002 0.000 0.222 262 R C 2.052 178.387 176.300 0.058 0.000 1.088 262 R CA 0.641 56.761 56.100 0.033 0.000 0.984 262 R CB -0.737 29.598 30.300 0.058 0.000 0.884 262 R HN 0.466 nan 8.270 nan 0.000 0.447 263 W N 2.298 123.481 121.300 -0.193 0.000 2.381 263 W HA -0.183 4.476 4.660 -0.002 0.000 0.301 263 W C 1.120 177.597 176.519 -0.071 0.000 1.205 263 W CA 1.471 58.718 57.345 -0.164 0.000 1.285 263 W CB -0.080 29.177 29.460 -0.337 0.000 1.133 263 W HN 0.031 nan 8.180 nan 0.000 0.521 264 T N 2.410 116.907 114.554 -0.096 0.000 2.624 264 T HA -0.316 4.033 4.350 -0.002 0.000 0.268 264 T C 1.692 176.254 174.700 -0.229 0.000 1.041 264 T CA 2.261 64.255 62.100 -0.176 0.000 1.159 264 T CB -0.889 67.954 68.868 -0.043 0.000 0.863 264 T HN 0.176 nan 8.240 nan 0.000 0.434 265 L N 0.808 121.938 121.223 -0.156 0.000 1.955 265 L HA -0.011 4.328 4.340 -0.002 0.000 0.213 265 L C 2.308 179.028 176.870 -0.251 0.000 1.072 265 L CA 1.696 56.434 54.840 -0.170 0.000 0.755 265 L CB -1.060 40.921 42.059 -0.130 0.000 0.888 265 L HN 0.213 nan 8.230 nan 0.000 0.432 266 L N -0.785 120.289 121.223 -0.248 0.000 2.012 266 L HA -0.213 4.126 4.340 -0.002 0.000 0.210 266 L C 2.742 179.345 176.870 -0.446 0.000 1.073 266 L CA 2.151 56.838 54.840 -0.255 0.000 0.748 266 L CB -0.993 41.026 42.059 -0.066 0.000 0.891 266 L HN 0.541 nan 8.230 nan 0.000 0.431 267 S N -0.594 114.583 115.700 -0.872 0.000 2.372 267 S HA -0.319 4.150 4.470 -0.002 0.000 0.227 267 S C 2.333 176.651 174.600 -0.470 0.000 1.044 267 S CA 1.907 59.498 58.200 -1.016 0.000 1.050 267 S CB -0.425 61.931 63.200 -1.408 0.000 0.901 267 S HN 0.612 nan 8.310 nan 0.000 0.447 268 R N 0.231 120.514 120.500 -0.361 0.000 2.090 268 R HA 0.082 4.421 4.340 -0.002 0.000 0.228 268 R C 2.285 178.486 176.300 -0.166 0.000 1.110 268 R CA 1.224 57.197 56.100 -0.210 0.000 0.973 268 R CB -0.363 29.841 30.300 -0.159 0.000 0.869 268 R HN 0.464 nan 8.270 nan 0.000 0.440 269 L N 0.704 121.819 121.223 -0.179 0.000 2.131 269 L HA -0.167 4.172 4.340 -0.002 0.000 0.210 269 L C 2.158 178.937 176.870 -0.151 0.000 1.092 269 L CA 0.520 55.279 54.840 -0.135 0.000 0.759 269 L CB -0.423 41.549 42.059 -0.145 0.000 0.903 269 L HN 0.200 nan 8.230 nan 0.000 0.435 270 L N 0.254 121.353 121.223 -0.206 0.000 2.044 270 L HA -0.019 4.320 4.340 -0.002 0.000 0.205 270 L C 2.651 179.432 176.870 -0.150 0.000 1.075 270 L CA 1.987 56.689 54.840 -0.231 0.000 0.747 270 L CB -1.765 40.126 42.059 -0.280 0.000 0.903 270 L HN 0.177 nan 8.230 nan 0.000 0.435 271 G N -1.300 107.427 108.800 -0.122 0.000 2.498 271 G HA2 -0.134 3.825 3.960 -0.002 0.000 0.219 271 G HA3 -0.134 3.825 3.960 -0.002 0.000 0.219 271 G C 1.447 176.315 174.900 -0.053 0.000 1.119 271 G CA 0.727 45.787 45.100 -0.067 0.000 0.766 271 G HN 0.475 nan 8.290 nan 0.000 0.552 272 A N -0.204 122.577 122.820 -0.065 0.000 2.238 272 A HA 0.452 4.771 4.320 -0.002 0.000 0.208 272 A C 0.865 178.425 177.584 -0.040 0.000 1.177 272 A CA -0.201 51.809 52.037 -0.045 0.000 0.804 272 A CB -0.053 18.921 19.000 -0.044 0.000 0.823 272 A HN 0.321 nan 8.150 nan 0.000 0.482 273 I N 1.097 121.635 120.570 -0.053 0.000 2.342 273 I HA 0.121 4.290 4.170 -0.002 0.000 0.291 273 I C -0.768 175.336 176.117 -0.021 0.000 1.010 273 I CA -0.743 60.529 61.300 -0.046 0.000 1.308 273 I CB 1.001 38.955 38.000 -0.076 0.000 1.400 273 I HN -0.007 nan 8.210 nan 0.000 0.488 274 D N 5.241 125.635 120.400 -0.010 0.000 2.472 274 D HA 0.232 4.871 4.640 -0.002 0.000 0.248 274 D C 1.043 177.352 176.300 0.015 0.000 1.174 274 D CA 1.560 55.562 54.000 0.003 0.000 0.883 274 D CB 0.686 41.489 40.800 0.004 0.000 1.149 274 D HN 0.850 nan 8.370 nan 0.000 0.488 275 G N 1.527 110.342 108.800 0.025 0.000 2.217 275 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.246 275 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.246 275 G C 0.255 175.194 174.900 0.066 0.000 0.990 275 G CA 0.107 45.232 45.100 0.042 0.000 0.627 275 G HN 0.530 nan 8.290 nan 0.000 0.522 276 V N 1.508 121.455 119.914 0.055 0.000 2.370 276 V HA 0.599 4.718 4.120 -0.002 0.000 0.279 276 V C 0.233 176.382 176.094 0.091 0.000 1.029 276 V CA -0.580 61.771 62.300 0.084 0.000 0.870 276 V CB 1.759 33.576 31.823 -0.010 0.000 0.984 276 V HN 0.355 nan 8.190 nan 0.000 0.451 277 V N 7.904 127.917 119.914 0.165 0.000 2.325 277 V HA 0.347 4.466 4.120 -0.002 0.000 0.280 277 V C -2.118 174.143 176.094 0.279 0.000 1.016 277 V CA -1.688 60.715 62.300 0.172 0.000 0.818 277 V CB 1.511 33.429 31.823 0.158 0.000 1.019 277 V HN 0.707 nan 8.190 nan 0.000 0.434 278 P HA 0.061 nan 4.420 nan 0.000 0.272 278 P C -0.164 177.382 177.300 0.410 0.000 1.223 278 P CA -0.237 63.103 63.100 0.400 0.000 0.784 278 P CB 0.775 32.609 31.700 0.224 0.000 0.923 279 Q N 0.731 120.837 119.800 0.511 0.000 2.310 279 Q HA 0.089 4.428 4.340 -0.002 0.000 0.315 279 Q C 0.612 176.736 176.000 0.206 0.000 1.081 279 Q CA 0.341 56.253 55.803 0.182 0.000 0.981 279 Q CB 0.111 28.879 28.738 0.049 0.000 1.184 279 Q HN 0.615 nan 8.270 nan 0.000 0.389 280 G N 2.044 110.864 108.800 0.033 0.000 2.599 280 G HA2 0.456 4.415 3.960 -0.002 0.000 0.264 280 G HA3 0.456 4.415 3.960 -0.002 0.000 0.264 280 G C -0.030 174.936 174.900 0.110 0.000 1.200 280 G CA -0.089 45.062 45.100 0.085 0.000 0.896 280 G HN 0.757 nan 8.290 nan 0.000 0.536 281 G N -1.480 107.400 108.800 0.133 0.000 2.583 281 G HA2 0.508 4.466 3.960 -0.002 0.000 0.280 281 G HA3 0.508 4.466 3.960 -0.002 0.000 0.280 281 G C -1.259 173.699 174.900 0.098 0.000 1.376 281 G CA -0.175 45.009 45.100 0.140 0.000 1.043 281 G HN 0.651 nan 8.290 nan 0.000 0.538 282 D N -1.494 118.966 120.400 0.101 0.000 2.484 282 D HA 0.080 4.719 4.640 -0.002 0.000 0.206 282 D C 1.109 177.442 176.300 0.056 0.000 1.322 282 D CA -0.232 53.825 54.000 0.094 0.000 0.913 282 D CB 1.292 42.184 40.800 0.153 0.000 1.559 282 D HN 0.396 nan 8.370 nan 0.000 0.565 283 V N 3.148 123.071 119.914 0.014 0.000 2.594 283 V HA -0.143 3.976 4.120 -0.002 0.000 0.253 283 V C 2.096 178.122 176.094 -0.113 0.000 1.069 283 V CA 1.215 63.497 62.300 -0.029 0.000 1.082 283 V CB -0.698 31.106 31.823 -0.032 0.000 0.680 283 V HN 0.456 nan 8.190 nan 0.000 0.469 284 R N 1.831 122.206 120.500 -0.207 0.000 2.193 284 R HA 0.144 4.483 4.340 -0.002 0.000 0.229 284 R C 1.336 177.305 176.300 -0.551 0.000 1.110 284 R CA 1.115 56.899 56.100 -0.526 0.000 0.988 284 R CB -0.473 29.329 30.300 -0.830 0.000 0.871 284 R HN 0.588 nan 8.270 nan 0.000 0.458 285 A N 2.797 125.544 122.820 -0.122 0.000 2.798 285 A HA 0.057 4.376 4.320 -0.002 0.000 0.316 285 A C 0.488 178.071 177.584 -0.003 0.000 1.506 285 A CA -0.608 51.478 52.037 0.082 0.000 1.162 285 A CB -0.017 19.104 19.000 0.201 0.000 1.138 285 A HN 0.286 nan 8.150 nan 0.000 0.532 286 D N 1.197 121.563 120.400 -0.058 0.000 2.350 286 D HA -0.117 4.522 4.640 -0.002 0.000 0.216 286 D C 0.638 176.942 176.300 0.007 0.000 0.968 286 D CA 0.647 54.625 54.000 -0.036 0.000 0.894 286 D CB 0.205 40.965 40.800 -0.068 0.000 0.909 286 D HN 0.461 nan 8.370 nan 0.000 0.520 287 R N 0.466 120.976 120.500 0.016 0.000 2.569 287 R HA 0.183 4.522 4.340 -0.002 0.000 0.293 287 R C -1.563 174.728 176.300 -0.015 0.000 1.186 287 R CA -0.556 55.556 56.100 0.021 0.000 0.956 287 R CB 0.680 30.995 30.300 0.026 0.000 1.196 287 R HN -0.183 nan 8.270 nan 0.000 0.444 288 N N 1.613 120.260 118.700 -0.088 0.000 2.434 288 N HA 0.118 4.857 4.740 -0.002 0.000 0.272 288 N C -0.289 174.984 175.510 -0.395 0.000 1.040 288 N CA -0.079 52.794 53.050 -0.294 0.000 0.956 288 N CB 1.711 39.917 38.487 -0.468 0.000 1.108 288 N HN 0.605 nan 8.380 nan 0.000 0.481 289 S N 2.142 117.709 115.700 -0.222 0.000 2.496 289 S HA -0.005 4.463 4.470 -0.002 0.000 0.224 289 S C -0.226 174.333 174.600 -0.068 0.000 0.996 289 S CA 0.074 58.237 58.200 -0.062 0.000 0.927 289 S CB -0.343 62.916 63.200 0.098 0.000 0.774 289 S HN 0.766 nan 8.310 nan 0.000 0.524 290 H N -0.870 118.178 119.070 -0.037 0.000 2.819 290 H HA -0.178 4.377 4.556 -0.002 0.000 0.323 290 H C 0.435 175.695 175.328 -0.113 0.000 1.243 290 H CA 0.851 56.816 56.048 -0.138 0.000 1.163 290 H CB -2.078 27.611 29.762 -0.122 0.000 1.493 290 H HN 0.579 nan 8.280 nan 0.000 0.434 291 Y N 0.385 120.602 120.300 -0.138 0.000 2.242 291 Y HA 0.085 4.634 4.550 -0.002 0.000 0.291 291 Y C 0.875 176.653 175.900 -0.204 0.000 1.137 291 Y CA 1.457 59.428 58.100 -0.216 0.000 1.181 291 Y CB 0.504 38.822 38.460 -0.236 0.000 0.989 291 Y HN 0.320 nan 8.280 nan 0.000 0.527 292 M N -0.442 118.867 119.600 -0.484 0.000 2.572 292 M HA 0.546 5.025 4.480 -0.002 0.000 0.299 292 M C -0.987 175.184 176.300 -0.215 0.000 1.205 292 M CA -0.882 54.144 55.300 -0.457 0.000 0.876 292 M CB 2.328 34.544 32.600 -0.639 0.000 1.728 292 M HN -0.006 nan 8.290 nan 0.000 0.458 293 A N 3.989 126.788 122.820 -0.035 0.000 2.582 293 A HA 0.670 4.989 4.320 -0.002 0.000 0.336 293 A C -0.568 177.186 177.584 0.284 0.000 1.445 293 A CA -0.540 51.520 52.037 0.039 0.000 0.997 293 A CB -0.196 18.960 19.000 0.261 0.000 1.148 293 A HN 0.848 nan 8.150 nan 0.000 0.514 294 M N 2.578 122.316 119.600 0.231 0.000 2.363 294 M HA 0.716 5.195 4.480 -0.002 0.000 0.343 294 M C -0.823 175.828 176.300 0.585 0.000 1.165 294 M CA -0.341 55.179 55.300 0.368 0.000 1.046 294 M CB 1.140 33.972 32.600 0.386 0.000 1.648 294 M HN 0.661 nan 8.290 nan 0.000 0.452 295 F N -0.738 119.414 119.950 0.335 0.000 2.619 295 F HA 0.767 5.293 4.527 -0.001 0.000 0.308 295 F C -1.217 174.690 175.800 0.178 0.000 1.097 295 F CA -1.309 56.863 58.000 0.285 0.000 0.953 295 F CB 1.270 40.404 39.000 0.223 0.000 1.287 295 F HN 0.465 nan 8.300 nan 0.000 0.446 296 R N 1.718 122.395 120.500 0.296 0.000 2.598 296 R HA 0.759 5.098 4.340 -0.002 0.000 0.279 296 R C -1.315 175.107 176.300 0.203 0.000 0.984 296 R CA -1.036 55.144 56.100 0.133 0.000 0.999 296 R CB 1.905 32.246 30.300 0.069 0.000 1.114 296 R HN 0.678 nan 8.270 nan 0.000 0.493 297 I N 2.365 123.008 120.570 0.122 0.000 2.905 297 I HA 0.231 4.399 4.170 -0.002 0.000 0.297 297 I C -2.381 173.776 176.117 0.065 0.000 1.358 297 I CA -2.172 59.200 61.300 0.120 0.000 0.975 297 I CB 0.864 38.941 38.000 0.129 0.000 1.857 297 I HN 0.282 nan 8.210 nan 0.000 0.612 298 P HA 0.107 nan 4.420 nan 0.000 0.263 298 P C 1.190 178.509 177.300 0.031 0.000 1.168 298 P CA 1.131 64.253 63.100 0.037 0.000 0.759 298 P CB 0.533 32.259 31.700 0.043 0.000 0.782 299 G N 1.261 110.074 108.800 0.021 0.000 2.254 299 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.225 299 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.225 299 G C -0.153 174.757 174.900 0.017 0.000 1.003 299 G CA -0.502 44.610 45.100 0.019 0.000 0.622 299 G HN 0.491 nan 8.290 nan 0.000 0.507 300 L N 3.078 124.311 121.223 0.017 0.000 2.490 300 L HA 0.457 4.796 4.340 -0.002 0.000 0.274 300 L C 1.782 178.657 176.870 0.009 0.000 1.201 300 L CA 0.840 55.689 54.840 0.014 0.000 0.869 300 L CB 0.533 42.602 42.059 0.016 0.000 1.123 300 L HN 0.549 nan 8.230 nan 0.000 0.484 301 T N -0.398 114.161 114.554 0.010 0.000 2.754 301 T HA 0.159 4.508 4.350 -0.002 0.000 0.286 301 T C 1.121 175.824 174.700 0.006 0.000 0.997 301 T CA -0.551 61.554 62.100 0.009 0.000 0.982 301 T CB 0.443 69.318 68.868 0.011 0.000 1.027 301 T HN 0.617 nan 8.240 nan 0.000 0.529 302 E N 0.472 120.677 120.200 0.008 0.000 2.085 302 E HA -0.191 4.158 4.350 -0.002 0.000 0.194 302 E C 2.136 178.739 176.600 0.005 0.000 0.994 302 E CA 1.585 57.989 56.400 0.008 0.000 0.801 302 E CB -0.118 29.590 29.700 0.015 0.000 0.743 302 E HN 0.709 nan 8.360 nan 0.000 0.453 303 E N 0.378 120.582 120.200 0.007 0.000 2.106 303 E HA -0.127 4.222 4.350 -0.002 0.000 0.192 303 E C 1.983 178.584 176.600 0.001 0.000 0.984 303 E CA 0.850 57.253 56.400 0.004 0.000 0.806 303 E CB -0.032 29.672 29.700 0.006 0.000 0.750 303 E HN 0.134 nan 8.360 nan 0.000 0.458 304 R N 0.187 120.689 120.500 0.003 0.000 2.075 304 R HA 0.016 4.355 4.340 -0.002 0.000 0.232 304 R C 2.379 178.679 176.300 -0.000 0.000 1.126 304 R CA 0.921 57.023 56.100 0.004 0.000 0.963 304 R CB -0.174 30.131 30.300 0.009 0.000 0.858 304 R HN -0.008 nan 8.270 nan 0.000 0.435 305 R N 1.387 121.885 120.500 -0.003 0.000 2.083 305 R HA -0.126 4.213 4.340 -0.002 0.000 0.237 305 R C 1.365 177.648 176.300 -0.029 0.000 1.137 305 R CA 1.762 57.853 56.100 -0.015 0.000 0.951 305 R CB -0.562 29.727 30.300 -0.020 0.000 0.851 305 R HN 0.237 nan 8.270 nan 0.000 0.434 306 N N 0.669 119.355 118.700 -0.023 0.000 2.188 306 N HA -0.105 4.634 4.740 -0.002 0.000 0.184 306 N C 1.600 177.089 175.510 -0.036 0.000 1.018 306 N CA 1.491 54.522 53.050 -0.031 0.000 0.858 306 N CB -0.391 38.087 38.487 -0.014 0.000 0.989 306 N HN 0.312 nan 8.380 nan 0.000 0.426 307 A N 0.785 123.591 122.820 -0.022 0.000 1.968 307 A HA -0.028 4.291 4.320 -0.002 0.000 0.217 307 A C 2.174 179.744 177.584 -0.024 0.000 1.169 307 A CA 0.728 52.753 52.037 -0.021 0.000 0.638 307 A CB -0.473 18.521 19.000 -0.010 0.000 0.812 307 A HN 0.239 nan 8.150 nan 0.000 0.446 308 L N -0.086 121.126 121.223 -0.018 0.000 2.027 308 L HA -0.059 4.280 4.340 -0.002 0.000 0.206 308 L C 2.271 179.120 176.870 -0.035 0.000 1.074 308 L CA 1.891 56.726 54.840 -0.009 0.000 0.745 308 L CB -0.795 41.273 42.059 0.016 0.000 0.898 308 L HN 0.109 nan 8.230 nan 0.000 0.433 309 V N 0.656 120.528 119.914 -0.070 0.000 2.250 309 V HA -0.364 3.755 4.120 -0.002 0.000 0.250 309 V C 2.376 178.390 176.094 -0.133 0.000 1.060 309 V CA 2.221 64.441 62.300 -0.133 0.000 1.030 309 V CB -0.970 30.748 31.823 -0.176 0.000 0.643 309 V HN 0.497 nan 8.190 nan 0.000 0.445 310 D N -0.514 119.827 120.400 -0.097 0.000 2.149 310 D HA -0.180 4.459 4.640 -0.002 0.000 0.198 310 D C 2.371 178.627 176.300 -0.073 0.000 0.990 310 D CA 1.178 55.125 54.000 -0.089 0.000 0.839 310 D CB -0.317 40.448 40.800 -0.058 0.000 0.948 310 D HN 0.246 nan 8.370 nan 0.000 0.460 311 R N 0.094 120.563 120.500 -0.052 0.000 2.115 311 R HA 0.078 4.417 4.340 -0.002 0.000 0.230 311 R C 2.364 178.641 176.300 -0.038 0.000 1.111 311 R CA 0.360 56.439 56.100 -0.035 0.000 0.976 311 R CB -0.379 29.910 30.300 -0.018 0.000 0.870 311 R HN 0.215 nan 8.270 nan 0.000 0.445 312 L N -0.709 120.483 121.223 -0.052 0.000 2.109 312 L HA -0.114 4.225 4.340 -0.002 0.000 0.207 312 L C 1.959 178.779 176.870 -0.083 0.000 1.086 312 L CA 0.763 55.574 54.840 -0.050 0.000 0.760 312 L CB -0.293 41.738 42.059 -0.048 0.000 0.910 312 L HN 0.035 nan 8.230 nan 0.000 0.437 313 V N -0.197 119.637 119.914 -0.135 0.000 2.515 313 V HA -0.254 3.865 4.120 -0.002 0.000 0.250 313 V C 2.186 178.231 176.094 -0.082 0.000 1.058 313 V CA 1.622 63.832 62.300 -0.151 0.000 1.064 313 V CB -0.382 31.318 31.823 -0.205 0.000 0.675 313 V HN 0.431 nan 8.190 nan 0.000 0.461 314 E N 0.036 120.200 120.200 -0.060 0.000 2.274 314 E HA -0.005 4.344 4.350 -0.002 0.000 0.194 314 E C 1.990 178.579 176.600 -0.019 0.000 0.996 314 E CA 0.896 57.275 56.400 -0.035 0.000 0.840 314 E CB -0.175 29.508 29.700 -0.029 0.000 0.772 314 E HN 0.588 nan 8.360 nan 0.000 0.491 315 A N -0.281 122.531 122.820 -0.013 0.000 2.251 315 A HA 0.354 4.673 4.320 -0.002 0.000 0.209 315 A C 1.457 179.057 177.584 0.026 0.000 1.187 315 A CA 0.661 52.701 52.037 0.006 0.000 0.823 315 A CB -0.061 18.946 19.000 0.011 0.000 0.846 315 A HN 0.280 nan 8.150 nan 0.000 0.486 316 G N -1.253 107.561 108.800 0.024 0.000 2.148 316 G HA2 -0.141 3.818 3.960 -0.002 0.000 0.203 316 G HA3 -0.141 3.818 3.960 -0.002 0.000 0.203 316 G C -0.120 174.860 174.900 0.134 0.000 0.993 316 G CA -0.010 45.131 45.100 0.067 0.000 0.661 316 G HN 0.372 nan 8.290 nan 0.000 0.518 317 L N 1.115 122.362 121.223 0.040 0.000 2.322 317 L HA 0.501 4.840 4.340 -0.002 0.000 0.279 317 L C -1.758 174.999 176.870 -0.189 0.000 1.036 317 L CA -2.318 52.511 54.840 -0.019 0.000 0.807 317 L CB 1.770 43.809 42.059 -0.034 0.000 1.226 317 L HN -0.094 nan 8.230 nan 0.000 0.433 318 P HA 0.186 nan 4.420 nan 0.000 0.231 318 P C -0.775 176.195 177.300 -0.548 0.000 1.811 318 P CA -0.045 62.844 63.100 -0.353 0.000 1.051 318 P CB 0.440 32.052 31.700 -0.146 0.000 1.951 319 A N 2.440 124.815 122.820 -0.742 0.000 2.325 319 A HA 0.821 5.140 4.320 -0.002 0.000 0.333 319 A C -0.872 175.941 177.584 -1.284 0.000 1.155 319 A CA -0.414 51.176 52.037 -0.745 0.000 0.814 319 A CB 0.873 19.641 19.000 -0.387 0.000 1.206 319 A HN 0.240 nan 8.150 nan 0.000 0.482 320 F N -0.066 119.382 119.950 -0.836 0.000 2.613 320 F HA 0.650 5.176 4.527 -0.002 0.000 0.314 320 F C 0.615 176.005 175.800 -0.682 0.000 1.075 320 F CA -0.436 57.023 58.000 -0.900 0.000 0.945 320 F CB 1.983 39.952 39.000 -1.720 0.000 1.310 320 F HN 0.737 nan 8.300 nan 0.000 0.467 321 A N 1.096 123.826 122.820 -0.149 0.000 2.371 321 A HA 0.740 5.058 4.320 -0.002 0.000 0.257 321 A C 0.028 177.703 177.584 0.151 0.000 1.089 321 A CA 0.073 52.094 52.037 -0.026 0.000 0.794 321 A CB 0.077 19.093 19.000 0.027 0.000 1.029 321 A HN 1.001 nan 8.150 nan 0.000 0.488 322 A N 1.218 124.158 122.820 0.201 0.000 2.259 322 A HA 0.664 4.983 4.320 -0.002 0.000 0.278 322 A C -0.052 177.619 177.584 0.146 0.000 1.107 322 A CA -0.524 51.649 52.037 0.228 0.000 0.828 322 A CB -0.217 18.957 19.000 0.290 0.000 1.111 322 A HN 0.685 nan 8.150 nan 0.000 0.498 323 F N -0.200 119.852 119.950 0.170 0.000 2.633 323 F HA 0.263 4.789 4.527 -0.001 0.000 0.338 323 F C 1.316 177.192 175.800 0.127 0.000 1.206 323 F CA 0.845 58.858 58.000 0.021 0.000 1.378 323 F CB 0.391 39.182 39.000 -0.349 0.000 1.116 323 F HN 0.653 nan 8.300 nan 0.000 0.615 324 R N 1.281 121.929 120.500 0.247 0.000 2.604 324 R HA 0.727 5.066 4.340 -0.002 0.000 0.287 324 R C -0.798 175.482 176.300 -0.032 0.000 0.970 324 R CA -0.942 55.218 56.100 0.101 0.000 0.946 324 R CB 1.256 31.595 30.300 0.065 0.000 1.127 324 R HN 0.798 nan 8.270 nan 0.000 0.473 325 A N 4.767 127.496 122.820 -0.152 0.000 2.591 325 A HA -0.008 4.311 4.320 -0.002 0.000 0.244 325 A C 1.569 178.811 177.584 -0.570 0.000 1.031 325 A CA 0.317 52.057 52.037 -0.494 0.000 0.767 325 A CB -0.513 17.931 19.000 -0.926 0.000 0.942 325 A HN 0.925 nan 8.150 nan 0.000 0.514 326 I N 1.073 121.324 120.570 -0.533 0.000 2.454 326 I HA -0.236 3.933 4.170 -0.002 0.000 0.254 326 I C 1.697 177.400 176.117 -0.690 0.000 1.156 326 I CA 1.892 62.882 61.300 -0.518 0.000 1.433 326 I CB -0.558 37.141 38.000 -0.502 0.000 1.082 326 I HN 0.843 nan 8.210 nan 0.000 0.432 327 Y N 1.345 121.260 120.300 -0.641 0.000 2.616 327 Y HA 0.215 4.764 4.550 -0.002 0.000 0.296 327 Y C 1.912 177.922 175.900 0.183 0.000 1.154 327 Y CA -0.008 57.826 58.100 -0.444 0.000 1.325 327 Y CB -0.839 37.456 38.460 -0.275 0.000 1.007 327 Y HN 0.033 nan 8.280 nan 0.000 0.542 328 R N 1.138 121.575 120.500 -0.104 0.000 2.507 328 R HA 0.169 4.508 4.340 -0.002 0.000 0.298 328 R C -0.006 176.350 176.300 0.094 0.000 0.999 328 R CA 0.436 56.572 56.100 0.060 0.000 1.082 328 R CB 0.198 30.454 30.300 -0.073 0.000 1.246 328 R HN 0.416 nan 8.270 nan 0.000 0.553 329 T N -3.109 111.527 114.554 0.135 0.000 2.888 329 T HA 0.210 4.559 4.350 -0.002 0.000 0.284 329 T C 0.531 175.404 174.700 0.288 0.000 1.017 329 T CA -0.932 61.249 62.100 0.135 0.000 1.022 329 T CB 2.151 71.047 68.868 0.046 0.000 1.013 329 T HN -0.156 nan 8.240 nan 0.000 0.465 330 D N 1.685 122.217 120.400 0.220 0.000 2.178 330 D HA -0.014 4.625 4.640 -0.002 0.000 0.202 330 D C 2.328 178.767 176.300 0.232 0.000 0.974 330 D CA 1.341 55.496 54.000 0.258 0.000 0.841 330 D CB -0.574 40.313 40.800 0.145 0.000 0.953 330 D HN 0.768 nan 8.370 nan 0.000 0.478 331 A N 0.842 123.745 122.820 0.139 0.000 1.948 331 A HA -0.215 4.104 4.320 -0.002 0.000 0.220 331 A C 2.051 179.677 177.584 0.071 0.000 1.177 331 A CA 1.056 53.137 52.037 0.074 0.000 0.636 331 A CB -1.034 17.977 19.000 0.019 0.000 0.815 331 A HN 0.237 nan 8.150 nan 0.000 0.449 332 F N -0.904 118.991 119.950 -0.091 0.000 2.134 332 F HA -0.162 4.365 4.527 0.000 0.000 0.299 332 F C 1.731 177.303 175.800 -0.381 0.000 1.097 332 F CA 1.560 59.385 58.000 -0.291 0.000 1.264 332 F CB -0.405 38.334 39.000 -0.435 0.000 1.001 332 F HN 0.397 nan 8.300 nan 0.000 0.479 333 W N 0.609 121.929 121.300 0.033 0.000 2.905 333 W HA 0.069 4.727 4.660 -0.005 0.000 0.251 333 W C 2.313 178.782 176.519 -0.083 0.000 1.305 333 W CA 0.640 57.949 57.345 -0.061 0.000 1.465 333 W CB -0.577 28.919 29.460 0.059 0.000 1.122 333 W HN 0.100 nan 8.180 nan 0.000 0.659 334 E N 0.379 120.632 120.200 0.088 0.000 2.077 334 E HA -0.123 4.226 4.350 -0.002 0.000 0.193 334 E C 0.174 176.760 176.600 -0.023 0.000 0.989 334 E CA 0.933 57.357 56.400 0.040 0.000 0.800 334 E CB -0.002 29.711 29.700 0.022 0.000 0.746 334 E HN 0.141 nan 8.360 nan 0.000 0.452 335 L N -2.360 118.799 121.223 -0.105 0.000 2.469 335 L HA 0.385 4.724 4.340 -0.002 0.000 0.256 335 L C 0.305 177.046 176.870 -0.216 0.000 1.006 335 L CA -0.084 54.685 54.840 -0.119 0.000 0.832 335 L CB 2.157 44.155 42.059 -0.102 0.000 1.421 335 L HN 0.088 nan 8.230 nan 0.000 0.410 336 G N 1.322 110.017 108.800 -0.175 0.000 2.416 336 G HA2 -0.146 3.813 3.960 -0.002 0.000 0.301 336 G HA3 -0.146 3.813 3.960 -0.002 0.000 0.301 336 G C 0.310 175.011 174.900 -0.331 0.000 0.985 336 G CA 0.621 45.599 45.100 -0.203 0.000 0.934 336 G HN 0.896 nan 8.290 nan 0.000 0.513 337 A N 0.102 122.696 122.820 -0.377 0.000 2.304 337 A HA 0.810 5.129 4.320 -0.002 0.000 0.271 337 A C -0.916 176.513 177.584 -0.259 0.000 1.091 337 A CA -0.854 50.835 52.037 -0.581 0.000 0.812 337 A CB 0.657 19.339 19.000 -0.531 0.000 1.056 337 A HN 0.309 nan 8.150 nan 0.000 0.489 338 P HA 0.177 nan 4.420 nan 0.000 0.276 338 P C -0.256 177.087 177.300 0.070 0.000 1.252 338 P CA -0.229 62.852 63.100 -0.032 0.000 0.802 338 P CB 0.629 32.336 31.700 0.011 0.000 1.035 339 D N -0.493 119.946 120.400 0.065 0.000 2.349 339 D HA -0.019 4.620 4.640 -0.002 0.000 0.224 339 D C 0.350 176.719 176.300 0.115 0.000 1.029 339 D CA 0.340 54.394 54.000 0.090 0.000 0.879 339 D CB 0.117 40.947 40.800 0.050 0.000 0.906 339 D HN 0.375 nan 8.370 nan 0.000 0.528 340 E N -0.300 119.979 120.200 0.132 0.000 2.451 340 E HA 0.132 4.481 4.350 -0.002 0.000 0.256 340 E C 0.473 177.205 176.600 0.219 0.000 1.294 340 E CA -0.129 56.352 56.400 0.136 0.000 1.005 340 E CB 0.604 30.377 29.700 0.122 0.000 0.990 340 E HN 0.099 nan 8.360 nan 0.000 0.505 341 S N -0.847 114.941 115.700 0.146 0.000 2.722 341 S HA 0.195 4.664 4.470 -0.002 0.000 0.292 341 S C 1.070 175.754 174.600 0.141 0.000 1.135 341 S CA -0.838 57.413 58.200 0.086 0.000 1.003 341 S CB 1.350 64.549 63.200 -0.002 0.000 1.067 341 S HN 0.260 nan 8.310 nan 0.000 0.546 342 V N 1.225 121.142 119.914 0.005 0.000 2.282 342 V HA -0.189 3.930 4.120 -0.002 0.000 0.249 342 V C 2.100 178.214 176.094 0.034 0.000 1.057 342 V CA 2.394 64.760 62.300 0.110 0.000 1.032 342 V CB -0.879 30.953 31.823 0.014 0.000 0.645 342 V HN 0.867 nan 8.190 nan 0.000 0.447 343 D N -0.189 120.210 120.400 -0.001 0.000 2.234 343 D HA -0.003 4.636 4.640 -0.002 0.000 0.205 343 D C 2.197 178.475 176.300 -0.037 0.000 0.962 343 D CA 1.305 55.297 54.000 -0.013 0.000 0.855 343 D CB -0.084 40.713 40.800 -0.005 0.000 0.951 343 D HN 0.454 nan 8.370 nan 0.000 0.500 344 A N 0.939 123.746 122.820 -0.022 0.000 1.902 344 A HA -0.135 4.184 4.320 -0.002 0.000 0.217 344 A C 2.313 179.856 177.584 -0.068 0.000 1.181 344 A CA 0.824 52.847 52.037 -0.023 0.000 0.623 344 A CB -0.576 18.430 19.000 0.010 0.000 0.818 344 A HN 0.158 nan 8.150 nan 0.000 0.443 345 I N -0.415 120.086 120.570 -0.115 0.000 2.163 345 I HA -0.239 3.930 4.170 -0.002 0.000 0.240 345 I C 2.995 178.832 176.117 -0.467 0.000 1.081 345 I CA 1.040 62.167 61.300 -0.289 0.000 1.353 345 I CB -0.391 37.394 38.000 -0.359 0.000 1.054 345 I HN 0.342 nan 8.210 nan 0.000 0.407 346 A N 0.554 123.074 122.820 -0.500 0.000 1.940 346 A HA -0.258 4.061 4.320 -0.002 0.000 0.219 346 A C 2.297 179.819 177.584 -0.103 0.000 1.176 346 A CA 1.723 53.587 52.037 -0.288 0.000 0.631 346 A CB -0.563 18.418 19.000 -0.031 0.000 0.814 346 A HN 0.236 nan 8.150 nan 0.000 0.446 347 R N 0.091 120.543 120.500 -0.080 0.000 2.096 347 R HA -0.146 4.192 4.340 -0.002 0.000 0.240 347 R C 2.060 178.342 176.300 -0.031 0.000 1.139 347 R CA 1.967 58.046 56.100 -0.036 0.000 0.952 347 R CB -0.306 29.976 30.300 -0.029 0.000 0.854 347 R HN 0.680 nan 8.270 nan 0.000 0.436 348 R N -0.885 119.583 120.500 -0.053 0.000 2.586 348 R HA 0.160 4.499 4.340 -0.002 0.000 0.306 348 R C -0.785 175.499 176.300 -0.027 0.000 1.079 348 R CA 0.149 56.229 56.100 -0.033 0.000 1.083 348 R CB -0.111 30.170 30.300 -0.032 0.000 1.306 348 R HN 0.126 nan 8.270 nan 0.000 0.567 349 C N 1.601 120.888 119.300 -0.022 0.000 3.327 349 C HA 0.317 4.776 4.460 -0.002 0.000 0.192 349 C C -1.541 173.495 174.990 0.076 0.000 1.603 349 C CA -0.985 58.056 59.018 0.038 0.000 1.222 349 C CB 1.423 29.217 27.740 0.090 0.000 1.981 349 C HN 0.295 nan 8.230 nan 0.000 0.563 350 P HA -0.120 nan 4.420 nan 0.000 0.218 350 P C 1.107 178.433 177.300 0.044 0.000 1.149 350 P CA 1.601 64.729 63.100 0.047 0.000 0.817 350 P CB 0.315 32.032 31.700 0.030 0.000 0.785 351 N N -0.450 118.273 118.700 0.039 0.000 2.171 351 N HA -0.068 4.670 4.740 -0.002 0.000 0.184 351 N C 1.853 177.353 175.510 -0.018 0.000 1.021 351 N CA 1.456 54.515 53.050 0.014 0.000 0.854 351 N CB -1.220 37.283 38.487 0.027 0.000 0.994 351 N HN 0.135 nan 8.380 nan 0.000 0.426 352 T N 1.258 115.833 114.554 0.035 0.000 2.684 352 T HA -0.150 4.199 4.350 -0.002 0.000 0.267 352 T C 1.392 176.112 174.700 0.033 0.000 1.036 352 T CA 1.423 63.545 62.100 0.038 0.000 1.148 352 T CB -0.454 68.516 68.868 0.169 0.000 0.863 352 T HN 0.194 nan 8.240 nan 0.000 0.436 353 D N 0.727 121.195 120.400 0.113 0.000 2.158 353 D HA -0.060 4.579 4.640 -0.002 0.000 0.197 353 D C 2.116 178.437 176.300 0.035 0.000 0.995 353 D CA 1.235 55.305 54.000 0.117 0.000 0.846 353 D CB -0.187 40.709 40.800 0.160 0.000 0.941 353 D HN 0.418 nan 8.370 nan 0.000 0.456 354 A N -0.435 122.384 122.820 -0.001 0.000 1.903 354 A HA 0.027 4.346 4.320 -0.002 0.000 0.213 354 A C 2.247 179.776 177.584 -0.092 0.000 1.185 354 A CA 0.439 52.458 52.037 -0.030 0.000 0.628 354 A CB -0.490 18.496 19.000 -0.024 0.000 0.830 354 A HN 0.223 nan 8.150 nan 0.000 0.446 355 I N -0.389 120.069 120.570 -0.187 0.000 2.226 355 I HA -0.232 3.937 4.170 -0.002 0.000 0.245 355 I C 2.772 178.735 176.117 -0.257 0.000 1.100 355 I CA 1.447 62.517 61.300 -0.384 0.000 1.374 355 I CB -0.151 37.390 38.000 -0.764 0.000 1.057 355 I HN 0.378 nan 8.210 nan 0.000 0.413 356 S N -0.019 115.617 115.700 -0.107 0.000 2.402 356 S HA -0.203 4.266 4.470 -0.002 0.000 0.233 356 S C 2.043 176.655 174.600 0.019 0.000 1.030 356 S CA 2.255 60.477 58.200 0.037 0.000 1.003 356 S CB -0.101 63.108 63.200 0.014 0.000 0.813 356 S HN 0.469 nan 8.310 nan 0.000 0.477 357 S N -0.076 115.614 115.700 -0.016 0.000 2.497 357 S HA 0.166 4.635 4.470 -0.002 0.000 0.218 357 S C 1.248 175.833 174.600 -0.025 0.000 1.023 357 S CA -0.004 58.191 58.200 -0.009 0.000 0.913 357 S CB -0.045 63.154 63.200 -0.001 0.000 0.800 357 S HN 0.463 nan 8.310 nan 0.000 0.505 358 D N 0.724 121.090 120.400 -0.057 0.000 2.240 358 D HA 0.106 4.745 4.640 -0.002 0.000 0.206 358 D C 0.520 176.768 176.300 -0.086 0.000 0.963 358 D CA 0.232 54.194 54.000 -0.062 0.000 0.863 358 D CB 0.159 40.899 40.800 -0.100 0.000 0.973 358 D HN 0.251 nan 8.370 nan 0.000 0.501 359 C N 1.484 120.703 119.300 -0.135 0.000 2.435 359 C HA 0.474 4.933 4.460 -0.002 0.000 0.375 359 C C 0.142 175.040 174.990 -0.153 0.000 1.281 359 C CA -0.497 58.417 59.018 -0.173 0.000 1.963 359 C CB -0.290 27.284 27.740 -0.276 0.000 2.490 359 C HN -0.104 nan 8.230 nan 0.000 0.557 360 V N 7.288 126.998 119.914 -0.340 0.000 2.715 360 V HA 0.728 4.847 4.120 -0.002 0.000 0.310 360 V C -0.405 175.436 176.094 -0.422 0.000 1.054 360 V CA -0.410 61.595 62.300 -0.492 0.000 0.928 360 V CB 1.687 33.010 31.823 -0.834 0.000 1.007 360 V HN 0.980 nan 8.190 nan 0.000 0.437 361 W N 3.593 124.699 121.300 -0.324 0.000 3.127 361 W HA 0.798 5.457 4.660 -0.002 0.000 0.330 361 W C -2.398 174.103 176.519 -0.030 0.000 1.187 361 W CA -1.132 56.112 57.345 -0.169 0.000 1.198 361 W CB 1.168 30.524 29.460 -0.172 0.000 1.408 361 W HN 0.390 nan 8.180 nan 0.000 0.529 362 L N 3.120 124.492 121.223 0.249 0.000 2.334 362 L HA 0.304 4.643 4.340 -0.002 0.000 0.273 362 L C 0.865 177.883 176.870 0.246 0.000 1.013 362 L CA -1.249 53.658 54.840 0.112 0.000 0.816 362 L CB 1.377 43.483 42.059 0.079 0.000 1.278 362 L HN 0.484 nan 8.230 nan 0.000 0.431 363 H N 1.538 120.652 119.070 0.074 0.000 3.034 363 H HA -0.080 4.475 4.556 -0.002 0.000 0.324 363 H C 0.950 176.159 175.328 -0.197 0.000 1.015 363 H CA 0.514 56.557 56.048 -0.010 0.000 1.429 363 H CB 0.853 30.565 29.762 -0.083 0.000 1.429 363 H HN 0.717 nan 8.280 nan 0.000 0.585 364 H N 4.572 123.561 119.070 -0.135 0.000 2.518 364 H HA -0.154 4.401 4.556 -0.002 0.000 0.292 364 H C 1.935 177.261 175.328 -0.004 0.000 1.068 364 H CA 1.649 57.615 56.048 -0.137 0.000 1.275 364 H CB -0.141 29.427 29.762 -0.324 0.000 1.375 364 H HN 0.660 nan 8.280 nan 0.000 0.563 365 R N 0.910 121.379 120.500 -0.053 0.000 2.127 365 R HA -0.079 4.260 4.340 -0.002 0.000 0.238 365 R C 1.666 178.000 176.300 0.057 0.000 1.134 365 R CA 1.398 57.493 56.100 -0.008 0.000 0.975 365 R CB -0.952 29.259 30.300 -0.147 0.000 0.865 365 R HN 0.327 nan 8.270 nan 0.000 0.447 366 V N 2.175 122.049 119.914 -0.067 0.000 2.392 366 V HA -0.181 3.938 4.120 -0.002 0.000 0.249 366 V C 2.284 178.444 176.094 0.110 0.000 1.059 366 V CA 1.553 63.788 62.300 -0.108 0.000 1.051 366 V CB -0.327 31.289 31.823 -0.346 0.000 0.658 366 V HN 0.317 nan 8.190 nan 0.000 0.455 367 L N -0.721 120.566 121.223 0.106 0.000 2.610 367 L HA 0.012 4.351 4.340 -0.002 0.000 0.232 367 L C 1.740 178.685 176.870 0.125 0.000 1.149 367 L CA 0.627 55.538 54.840 0.118 0.000 0.872 367 L CB -0.272 41.841 42.059 0.090 0.000 0.992 367 L HN 0.338 nan 8.230 nan 0.000 0.447 368 L N -0.755 120.561 121.223 0.155 0.000 2.585 368 L HA 0.252 4.591 4.340 -0.002 0.000 0.226 368 L C 1.417 178.382 176.870 0.159 0.000 1.113 368 L CA -0.398 54.538 54.840 0.160 0.000 0.876 368 L CB -0.115 42.064 42.059 0.199 0.000 1.072 368 L HN 0.140 nan 8.230 nan 0.000 0.468 369 A N 0.285 123.222 122.820 0.195 0.000 2.296 369 A HA 0.536 4.855 4.320 -0.002 0.000 0.264 369 A C 0.721 178.375 177.584 0.117 0.000 1.097 369 A CA 0.215 52.359 52.037 0.179 0.000 0.811 369 A CB -0.017 19.150 19.000 0.279 0.000 1.072 369 A HN 0.192 nan 8.150 nan 0.000 0.495 370 G N -0.977 107.869 108.800 0.077 0.000 2.606 370 G HA2 0.350 4.309 3.960 -0.002 0.000 0.252 370 G HA3 0.350 4.309 3.960 -0.002 0.000 0.252 370 G C 0.559 175.493 174.900 0.058 0.000 1.206 370 G CA -0.012 45.123 45.100 0.059 0.000 0.861 370 G HN 0.775 nan 8.290 nan 0.000 0.561 371 E N 0.996 121.227 120.200 0.052 0.000 2.086 371 E HA -0.188 4.161 4.350 -0.002 0.000 0.200 371 E C -0.173 176.480 176.600 0.089 0.000 1.012 371 E CA 1.666 58.091 56.400 0.041 0.000 0.812 371 E CB -0.870 28.879 29.700 0.081 0.000 0.743 371 E HN 0.336 nan 8.360 nan 0.000 0.453 372 P HA -0.143 nan 4.420 nan 0.000 0.216 372 P C 0.985 178.341 177.300 0.093 0.000 1.150 372 P CA 1.385 64.576 63.100 0.152 0.000 0.837 372 P CB -0.014 31.730 31.700 0.072 0.000 0.786 373 E N -0.729 119.493 120.200 0.037 0.000 2.208 373 E HA -0.031 4.318 4.350 -0.002 0.000 0.193 373 E C 2.050 178.704 176.600 0.090 0.000 0.988 373 E CA 0.574 56.978 56.400 0.005 0.000 0.828 373 E CB -0.950 28.689 29.700 -0.103 0.000 0.763 373 E HN 0.209 nan 8.360 nan 0.000 0.478 374 L N 0.355 121.610 121.223 0.054 0.000 2.083 374 L HA -0.188 4.151 4.340 -0.002 0.000 0.209 374 L C 2.297 179.109 176.870 -0.096 0.000 1.083 374 L CA 1.104 55.938 54.840 -0.009 0.000 0.752 374 L CB -0.505 41.505 42.059 -0.081 0.000 0.899 374 L HN 0.320 nan 8.230 nan 0.000 0.433 375 H N -0.229 118.858 119.070 0.028 0.000 2.326 375 H HA -0.037 4.518 4.556 -0.002 0.000 0.301 375 H C 2.292 177.625 175.328 0.008 0.000 1.081 375 H CA 1.484 57.535 56.048 0.004 0.000 1.334 375 H CB 0.019 29.778 29.762 -0.006 0.000 1.385 375 H HN 0.310 nan 8.280 nan 0.000 0.504 376 A N 0.359 123.256 122.820 0.127 0.000 1.972 376 A HA -0.147 4.172 4.320 -0.002 0.000 0.219 376 A C 2.604 180.233 177.584 0.075 0.000 1.169 376 A CA 1.964 54.046 52.037 0.076 0.000 0.635 376 A CB -0.776 18.245 19.000 0.035 0.000 0.810 376 A HN 0.370 nan 8.150 nan 0.000 0.446 377 T N 0.096 114.712 114.554 0.103 0.000 2.737 377 T HA 0.016 4.365 4.350 -0.002 0.000 0.265 377 T C 2.221 176.948 174.700 0.045 0.000 1.038 377 T CA 1.529 63.706 62.100 0.127 0.000 1.144 377 T CB -0.382 68.603 68.868 0.195 0.000 0.866 377 T HN 0.579 nan 8.240 nan 0.000 0.434 378 A N 1.098 123.920 122.820 0.004 0.000 2.015 378 A HA -0.060 4.259 4.320 -0.002 0.000 0.219 378 A C 2.153 179.725 177.584 -0.021 0.000 1.163 378 A CA 1.411 53.420 52.037 -0.046 0.000 0.646 378 A CB -0.439 18.514 19.000 -0.078 0.000 0.806 378 A HN 0.535 nan 8.150 nan 0.000 0.448 379 E N -0.359 119.850 120.200 0.015 0.000 2.072 379 E HA -0.121 4.228 4.350 -0.002 0.000 0.191 379 E C 1.780 178.385 176.600 0.008 0.000 0.985 379 E CA 1.051 57.459 56.400 0.013 0.000 0.801 379 E CB -0.221 29.494 29.700 0.025 0.000 0.750 379 E HN 0.683 nan 8.360 nan 0.000 0.452 380 I N 0.899 121.481 120.570 0.019 0.000 2.208 380 I HA -0.308 3.861 4.170 -0.002 0.000 0.245 380 I C 2.207 178.333 176.117 0.013 0.000 1.097 380 I CA 1.120 62.433 61.300 0.022 0.000 1.363 380 I CB -0.133 37.891 38.000 0.040 0.000 1.051 380 I HN 0.161 nan 8.210 nan 0.000 0.413 381 I N 0.210 120.781 120.570 0.001 0.000 2.353 381 I HA -0.237 3.932 4.170 -0.002 0.000 0.248 381 I C 2.728 178.830 176.117 -0.024 0.000 1.119 381 I CA 1.099 62.390 61.300 -0.015 0.000 1.417 381 I CB -0.420 37.527 38.000 -0.089 0.000 1.078 381 I HN 0.179 nan 8.210 nan 0.000 0.421 382 A N 0.555 123.356 122.820 -0.033 0.000 1.902 382 A HA -0.255 4.064 4.320 -0.002 0.000 0.217 382 A C 1.887 179.467 177.584 -0.008 0.000 1.181 382 A CA 2.217 54.237 52.037 -0.027 0.000 0.623 382 A CB -0.701 18.284 19.000 -0.025 0.000 0.818 382 A HN 0.324 nan 8.150 nan 0.000 0.443 383 D N -0.226 120.173 120.400 -0.002 0.000 2.084 383 D HA -0.022 4.617 4.640 -0.002 0.000 0.194 383 D C 2.276 178.580 176.300 0.007 0.000 0.990 383 D CA 1.766 55.767 54.000 0.003 0.000 0.826 383 D CB -0.224 40.578 40.800 0.004 0.000 0.971 383 D HN 0.405 nan 8.370 nan 0.000 0.453 384 A N 0.045 122.872 122.820 0.012 0.000 1.902 384 A HA -0.144 4.175 4.320 -0.002 0.000 0.217 384 A C 2.332 179.931 177.584 0.025 0.000 1.181 384 A CA 1.168 53.215 52.037 0.018 0.000 0.623 384 A CB -0.740 18.274 19.000 0.024 0.000 0.818 384 A HN 0.173 nan 8.150 nan 0.000 0.443 385 V N -0.366 119.567 119.914 0.030 0.000 2.759 385 V HA -0.164 3.955 4.120 -0.002 0.000 0.256 385 V C 2.894 179.003 176.094 0.026 0.000 1.080 385 V CA 1.549 63.874 62.300 0.040 0.000 1.101 385 V CB -0.904 30.946 31.823 0.046 0.000 0.698 385 V HN 0.614 nan 8.190 nan 0.000 0.477 386 A N -0.001 122.829 122.820 0.016 0.000 1.968 386 A HA -0.127 4.192 4.320 -0.002 0.000 0.217 386 A C 2.304 179.895 177.584 0.013 0.000 1.169 386 A CA 1.167 53.211 52.037 0.012 0.000 0.638 386 A CB -0.335 18.669 19.000 0.007 0.000 0.812 386 A HN 0.489 nan 8.150 nan 0.000 0.446 387 R N -0.446 120.061 120.500 0.013 0.000 2.310 387 R HA 0.311 4.650 4.340 -0.002 0.000 0.202 387 R C 0.994 177.302 176.300 0.012 0.000 0.933 387 R CA 0.237 56.344 56.100 0.010 0.000 1.054 387 R CB -0.162 30.143 30.300 0.008 0.000 0.985 387 R HN 0.503 nan 8.270 nan 0.000 0.489 388 A N 0.000 122.831 122.820 0.018 0.000 2.254 388 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 388 A CA 0.000 52.048 52.037 0.018 0.000 0.836 388 A CB 0.000 19.017 19.000 0.029 0.000 0.831 388 A HN 0.000 nan 8.150 nan 0.000 0.486