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 3k2g_1_A DATA FIRST_RESID 2 DATA SEQUENCE SELSPCHVRS GRIXTVDGPI PSSALGHTLX HEHLQNDCRC WWNPPQEPER DATA SEQUENCE QYLAEAPISI EILSELRQDP FVNKHNIALD DLDLAIAEVK QFAAVGGRSI DATA SEQUENCE VDPTCRGIGR DPVKLRRISA ETGVQVVXGA GYYLASSXPE TAARLSADDI DATA SEQUENCE ADEIVAEALE GTDGTDARIG LIGEIGVSSD FTAEEEKSLR GAARAQVRTG DATA SEQUENCE LPLXVHLPGW FRLAHRVLDL VEEEGADLRH TVLCHXNPSH XDPVYQATLA DATA SEQUENCE QRGAFLEFDX IGXDFFYADQ GVQCPSDDEV ARAILGLADH GYLDRILLSH DATA SEQUENCE DVFVKXXLTR YGGNGYAFVT KHFLPRLRRH GLDDAALETL XVTNPRRVFD DATA SEQUENCE ASIEGHH 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.594 174.600 -0.011 0.000 1.055 2 S CA 0.000 58.191 58.200 -0.016 0.000 1.107 2 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 3 E N 1.489 121.680 120.200 -0.015 0.000 2.548 3 E HA 0.383 4.734 4.350 0.002 0.000 0.206 3 E C -0.334 176.263 176.600 -0.005 0.000 1.005 3 E CA -0.288 56.109 56.400 -0.005 0.000 0.951 3 E CB 0.480 30.180 29.700 -0.000 0.000 1.035 3 E HN 0.536 nan 8.360 nan 0.000 0.470 4 L N 1.870 123.076 121.223 -0.029 0.000 2.490 4 L HA 0.019 4.359 4.340 0.002 0.000 0.274 4 L C 0.867 177.769 176.870 0.054 0.000 1.201 4 L CA -0.021 54.799 54.840 -0.033 0.000 0.869 4 L CB 0.565 42.518 42.059 -0.176 0.000 1.123 4 L HN 0.053 nan 8.230 nan 0.000 0.484 5 S N 4.667 120.427 115.700 0.099 0.000 2.579 5 S HA 0.174 4.645 4.470 0.002 0.000 0.275 5 S C -1.167 173.525 174.600 0.153 0.000 1.345 5 S CA -1.124 57.138 58.200 0.104 0.000 1.031 5 S CB 0.841 64.098 63.200 0.095 0.000 0.892 5 S HN 0.521 nan 8.310 nan 0.000 0.529 6 P HA 0.078 nan 4.420 nan 0.000 0.230 6 P C 0.168 177.472 177.300 0.005 0.000 1.158 6 P CA 0.593 63.733 63.100 0.067 0.000 0.769 6 P CB -0.321 31.396 31.700 0.028 0.000 0.807 7 C N 0.118 119.418 119.300 -0.001 0.000 2.660 7 C HA 0.244 4.705 4.460 0.002 0.000 0.265 7 C C 0.951 175.905 174.990 -0.061 0.000 1.573 7 C CA -0.724 58.251 59.018 -0.072 0.000 1.751 7 C CB -2.442 25.272 27.740 -0.043 0.000 3.033 7 C HN 0.380 nan 8.230 nan 0.000 0.511 8 H N -1.127 117.948 119.070 0.008 0.000 2.822 8 H HA 0.258 4.815 4.556 0.002 0.000 0.373 8 H C 1.324 176.639 175.328 -0.022 0.000 1.223 8 H CA 0.112 56.157 56.048 -0.004 0.000 1.436 8 H CB 0.491 30.245 29.762 -0.014 0.000 1.439 8 H HN 0.068 nan 8.280 nan 0.000 0.618 9 V N -1.004 118.921 119.914 0.019 0.000 2.982 9 V HA -0.124 3.997 4.120 0.002 0.000 0.265 9 V C 1.368 177.406 176.094 -0.093 0.000 1.122 9 V CA 1.649 63.866 62.300 -0.137 0.000 1.143 9 V CB -0.813 30.694 31.823 -0.527 0.000 0.726 9 V HN 0.755 nan 8.190 nan 0.000 0.507 10 R N 0.485 121.015 120.500 0.050 0.000 2.546 10 R HA 0.262 4.603 4.340 0.002 0.000 0.320 10 R C 1.873 178.102 176.300 -0.119 0.000 1.021 10 R CA 0.618 56.757 56.100 0.065 0.000 1.088 10 R CB 0.405 30.842 30.300 0.229 0.000 1.278 10 R HN 0.751 nan 8.270 nan 0.000 0.557 11 S N -1.388 114.002 115.700 -0.516 0.000 2.492 11 S HA 0.119 4.590 4.470 0.002 0.000 0.218 11 S C 1.525 176.008 174.600 -0.195 0.000 1.016 11 S CA 0.519 58.430 58.200 -0.482 0.000 0.916 11 S CB 0.681 63.448 63.200 -0.722 0.000 0.791 11 S HN 0.377 nan 8.310 nan 0.000 0.513 12 G N 1.304 110.024 108.800 -0.135 0.000 2.179 12 G HA2 -0.244 3.717 3.960 0.002 0.000 0.260 12 G HA3 -0.244 3.717 3.960 0.002 0.000 0.260 12 G C 0.091 174.952 174.900 -0.065 0.000 0.977 12 G CA 0.212 45.275 45.100 -0.063 0.000 0.641 12 G HN 0.650 nan 8.290 nan 0.000 0.533 13 R N -0.920 119.520 120.500 -0.099 0.000 2.892 13 R HA 0.876 5.217 4.340 0.002 0.000 0.265 13 R C -0.001 176.243 176.300 -0.093 0.000 1.025 13 R CA -0.831 55.215 56.100 -0.091 0.000 0.982 13 R CB 1.561 31.805 30.300 -0.093 0.000 1.185 13 R HN 0.226 nan 8.270 nan 0.000 0.484 17 V N -1.355 118.532 119.914 -0.046 0.000 2.867 17 V HA 0.134 4.255 4.120 0.002 0.000 0.260 17 V C 0.969 177.046 176.094 -0.029 0.000 1.099 17 V CA 1.793 64.074 62.300 -0.032 0.000 1.122 17 V CB -0.798 31.009 31.823 -0.028 0.000 0.708 17 V HN 0.819 nan 8.190 nan 0.000 0.490 18 D N 0.998 121.378 120.400 -0.033 0.000 2.424 18 D HA 0.466 5.106 4.640 0.002 0.000 0.220 18 D C 1.037 177.318 176.300 -0.031 0.000 1.150 18 D CA 1.179 55.162 54.000 -0.029 0.000 0.831 18 D CB 0.787 41.570 40.800 -0.029 0.000 0.981 18 D HN 0.776 nan 8.370 nan 0.000 0.500 19 G N 1.347 110.126 108.800 -0.034 0.000 2.462 19 G HA2 -0.128 3.832 3.960 0.002 0.000 0.685 19 G HA3 -0.128 3.832 3.960 0.002 0.000 0.685 19 G C -3.016 171.857 174.900 -0.046 0.000 1.295 19 G CA -1.230 43.850 45.100 -0.034 0.000 0.941 19 G HN -0.126 nan 8.290 nan 0.000 0.554 20 P HA 0.582 nan 4.420 nan 0.000 0.275 20 P C 0.011 177.276 177.300 -0.059 0.000 1.228 20 P CA -0.148 62.919 63.100 -0.054 0.000 0.786 20 P CB 0.712 32.386 31.700 -0.042 0.000 0.927 21 I N -1.047 119.477 120.570 -0.076 0.000 2.802 21 I HA 0.648 4.819 4.170 0.002 0.000 0.298 21 I C -2.886 173.186 176.117 -0.075 0.000 1.176 21 I CA -3.306 57.950 61.300 -0.072 0.000 1.025 21 I CB 2.783 40.733 38.000 -0.083 0.000 1.243 21 I HN 0.089 nan 8.210 nan 0.000 0.424 22 P HA 0.054 nan 4.420 nan 0.000 0.271 22 P C 0.746 178.014 177.300 -0.055 0.000 1.218 22 P CA -0.087 62.984 63.100 -0.049 0.000 0.780 22 P CB 1.383 33.063 31.700 -0.033 0.000 0.901 23 S N 1.600 117.273 115.700 -0.045 0.000 2.419 23 S HA -0.188 4.283 4.470 0.002 0.000 0.235 23 S C 1.837 176.428 174.600 -0.016 0.000 1.019 23 S CA 1.656 59.836 58.200 -0.034 0.000 0.982 23 S CB -1.535 61.672 63.200 0.012 0.000 0.789 23 S HN 0.602 nan 8.310 nan 0.000 0.490 24 S N 1.779 117.474 115.700 -0.009 0.000 2.469 24 S HA 0.214 4.685 4.470 0.002 0.000 0.238 24 S C 1.760 176.355 174.600 -0.007 0.000 0.998 24 S CA 0.567 58.768 58.200 0.001 0.000 0.957 24 S CB -0.628 62.572 63.200 0.001 0.000 0.764 24 S HN 0.837 nan 8.310 nan 0.000 0.514 25 A N 0.634 123.440 122.820 -0.024 0.000 2.218 25 A HA 0.440 4.761 4.320 0.002 0.000 0.209 25 A C 1.860 179.424 177.584 -0.033 0.000 1.168 25 A CA 0.161 52.181 52.037 -0.028 0.000 0.804 25 A CB -0.470 18.507 19.000 -0.038 0.000 0.834 25 A HN 0.449 nan 8.150 nan 0.000 0.482 26 L N -0.246 120.952 121.223 -0.041 0.000 2.017 26 L HA 0.131 4.472 4.340 0.002 0.000 0.208 26 L C 1.615 178.491 176.870 0.011 0.000 1.073 26 L CA 1.819 56.633 54.840 -0.044 0.000 0.745 26 L CB -0.994 41.027 42.059 -0.063 0.000 0.894 26 L HN 0.683 nan 8.230 nan 0.000 0.432 27 G N -1.719 107.098 108.800 0.029 0.000 2.601 27 G HA2 -0.393 3.568 3.960 0.002 0.000 0.261 27 G HA3 -0.393 3.568 3.960 0.002 0.000 0.261 27 G C -0.124 174.841 174.900 0.108 0.000 1.289 27 G CA 0.296 45.432 45.100 0.061 0.000 0.920 27 G HN 0.705 nan 8.290 nan 0.000 0.571 28 H N 1.696 120.785 119.070 0.032 0.000 3.184 28 H HA 0.349 4.906 4.556 0.002 0.000 0.274 28 H C 0.123 175.559 175.328 0.181 0.000 0.962 28 H CA 1.530 57.623 56.048 0.076 0.000 1.441 28 H CB -0.520 29.242 29.762 -0.000 0.000 1.518 28 H HN 0.543 nan 8.280 nan 0.000 0.539 29 T N 6.356 121.020 114.554 0.182 0.000 2.893 29 T HA 0.446 4.797 4.350 0.002 0.000 0.291 29 T C 0.368 175.198 174.700 0.216 0.000 1.028 29 T CA -0.735 61.529 62.100 0.272 0.000 0.995 29 T CB 1.937 70.894 68.868 0.148 0.000 1.051 29 T HN 0.414 nan 8.240 nan 0.000 0.470 33 E N 3.001 123.186 120.200 -0.026 0.000 2.356 33 E HA 0.262 4.613 4.350 0.002 0.000 0.275 33 E C -0.930 175.575 176.600 -0.159 0.000 0.904 33 E CA -0.870 55.575 56.400 0.077 0.000 0.757 33 E CB 1.891 31.699 29.700 0.179 0.000 1.232 33 E HN 0.521 nan 8.360 nan 0.000 0.442 34 H N 2.343 121.559 119.070 0.244 0.000 2.504 34 H HA 0.321 4.877 4.556 0.001 0.000 0.322 34 H C 0.938 176.385 175.328 0.198 0.000 1.055 34 H CA -0.224 55.921 56.048 0.161 0.000 1.231 34 H CB 1.532 31.404 29.762 0.182 0.000 1.417 34 H HN 0.321 nan 8.280 nan 0.000 0.472 35 L N 0.885 122.214 121.223 0.177 0.000 2.298 35 L HA 0.080 4.421 4.340 0.002 0.000 0.209 35 L C 0.401 177.355 176.870 0.139 0.000 1.084 35 L CA 0.757 55.667 54.840 0.118 0.000 0.816 35 L CB 0.232 42.283 42.059 -0.013 0.000 0.967 35 L HN 0.390 nan 8.230 nan 0.000 0.460 36 Q N 0.809 120.687 119.800 0.130 0.000 2.340 36 Q HA 0.406 4.747 4.340 0.002 0.000 0.276 36 Q C -1.509 174.554 176.000 0.106 0.000 1.048 36 Q CA -0.399 55.466 55.803 0.103 0.000 0.832 36 Q CB 2.735 31.513 28.738 0.066 0.000 1.373 36 Q HN 0.244 nan 8.270 nan 0.000 0.409 37 N N -0.205 118.545 118.700 0.083 0.000 3.261 37 N HA 0.332 5.073 4.740 0.002 0.000 0.248 37 N C -1.864 173.680 175.510 0.058 0.000 1.498 37 N CA -0.536 52.548 53.050 0.056 0.000 0.884 37 N CB 1.167 39.663 38.487 0.015 0.000 1.428 37 N HN 0.342 nan 8.380 nan 0.000 0.517 38 D N -0.179 120.260 120.400 0.064 0.000 2.479 38 D HA 0.377 5.018 4.640 0.002 0.000 0.246 38 D C -0.751 175.647 176.300 0.163 0.000 1.336 38 D CA -0.294 53.761 54.000 0.092 0.000 0.967 38 D CB 0.917 41.760 40.800 0.072 0.000 1.275 38 D HN 0.602 nan 8.370 nan 0.000 0.577 39 C N 3.952 123.382 119.300 0.217 0.000 2.760 39 C HA 0.241 4.702 4.460 0.002 0.000 0.293 39 C C 2.110 177.320 174.990 0.368 0.000 1.383 39 C CA -0.383 58.865 59.018 0.385 0.000 1.771 39 C CB -1.014 26.990 27.740 0.440 0.000 2.353 39 C HN 0.570 nan 8.230 nan 0.000 0.578 40 R N -0.025 120.598 120.500 0.205 0.000 2.170 40 R HA -0.181 4.160 4.340 0.002 0.000 0.242 40 R C 1.752 178.119 176.300 0.112 0.000 1.145 40 R CA 1.528 57.698 56.100 0.117 0.000 0.984 40 R CB -0.477 29.833 30.300 0.016 0.000 0.869 40 R HN 0.526 nan 8.270 nan 0.000 0.455 41 C N -0.894 118.440 119.300 0.057 0.000 2.449 41 C HA -0.048 4.413 4.460 0.002 0.000 0.283 41 C C 1.414 176.169 174.990 -0.392 0.000 1.453 41 C CA -0.020 58.874 59.018 -0.207 0.000 1.779 41 C CB -0.796 26.677 27.740 -0.446 0.000 1.779 41 C HN 0.607 nan 8.230 nan 0.000 0.546 42 W N -0.365 120.882 121.300 -0.087 0.000 3.223 42 W HA 0.202 4.862 4.660 0.001 0.000 0.389 42 W C 0.996 177.413 176.519 -0.171 0.000 1.118 42 W CA -1.094 56.049 57.345 -0.337 0.000 1.902 42 W CB -0.536 28.410 29.460 -0.858 0.000 1.094 42 W HN 0.501 nan 8.180 nan 0.000 0.666 43 W N 3.466 124.749 121.300 -0.029 0.000 2.443 43 W HA -0.137 4.524 4.660 0.001 0.000 0.335 43 W C -0.291 176.245 176.519 0.028 0.000 1.382 43 W CA 0.419 57.789 57.345 0.042 0.000 1.305 43 W CB 0.366 29.829 29.460 0.005 0.000 1.283 43 W HN -0.128 nan 8.180 nan 0.000 0.567 44 N N 8.512 127.105 118.700 -0.179 0.000 3.012 44 N HA 0.288 5.029 4.740 0.002 0.000 0.270 44 N C -2.542 172.492 175.510 -0.794 0.000 1.469 44 N CA -1.983 50.845 53.050 -0.370 0.000 0.928 44 N CB 0.679 39.154 38.487 -0.020 0.000 1.219 44 N HN 0.090 nan 8.380 nan 0.000 0.492 45 P HA 0.106 nan 4.420 nan 0.000 0.265 45 P C -2.657 174.339 177.300 -0.506 0.000 1.193 45 P CA -0.776 61.605 63.100 -1.200 0.000 0.765 45 P CB 0.134 31.259 31.700 -0.958 0.000 0.823 46 P HA 0.113 nan 4.420 nan 0.000 0.282 46 P C 0.496 177.727 177.300 -0.114 0.000 1.274 46 P CA -0.078 62.918 63.100 -0.173 0.000 0.770 46 P CB 0.678 32.300 31.700 -0.129 0.000 0.867 47 Q N 1.686 121.430 119.800 -0.092 0.000 2.403 47 Q HA 0.036 4.377 4.340 0.002 0.000 0.203 47 Q C 0.286 176.269 176.000 -0.029 0.000 0.932 47 Q CA 0.146 55.914 55.803 -0.058 0.000 0.945 47 Q CB 0.171 28.875 28.738 -0.057 0.000 1.045 47 Q HN 0.449 nan 8.270 nan 0.000 0.511 48 E N 0.536 120.722 120.200 -0.023 0.000 2.183 48 E HA 0.246 4.597 4.350 0.002 0.000 0.271 48 E C -2.503 174.108 176.600 0.018 0.000 0.919 48 E CA -2.643 53.757 56.400 -0.000 0.000 0.781 48 E CB 1.775 31.478 29.700 0.004 0.000 1.140 48 E HN -0.191 nan 8.360 nan 0.000 0.402 49 P HA -0.158 nan 4.420 nan 0.000 0.217 49 P C 0.595 177.946 177.300 0.085 0.000 1.148 49 P CA 1.406 64.535 63.100 0.050 0.000 0.828 49 P CB 0.261 31.984 31.700 0.039 0.000 0.783 50 E N -0.884 119.366 120.200 0.083 0.000 2.472 50 E HA -0.080 4.271 4.350 0.002 0.000 0.200 50 E C 1.256 177.993 176.600 0.230 0.000 1.046 50 E CA 0.521 56.998 56.400 0.128 0.000 0.871 50 E CB -0.191 29.561 29.700 0.087 0.000 0.806 50 E HN 0.332 nan 8.360 nan 0.000 0.533 51 R N -0.299 120.280 120.500 0.133 0.000 2.549 51 R HA 0.135 4.476 4.340 0.002 0.000 0.344 51 R C 1.325 177.571 176.300 -0.090 0.000 0.979 51 R CA -0.067 56.031 56.100 -0.004 0.000 1.140 51 R CB 0.423 30.686 30.300 -0.062 0.000 1.377 51 R HN 0.094 nan 8.270 nan 0.000 0.541 52 Q N 0.254 120.092 119.800 0.064 0.000 2.226 52 Q HA -0.197 4.144 4.340 0.002 0.000 0.204 52 Q C 1.370 177.416 176.000 0.076 0.000 0.975 52 Q CA 1.848 57.689 55.803 0.065 0.000 0.866 52 Q CB -0.189 28.608 28.738 0.098 0.000 0.915 52 Q HN 0.575 nan 8.270 nan 0.000 0.440 53 Y N -1.206 119.119 120.300 0.041 0.000 2.352 53 Y HA -0.041 4.510 4.550 0.002 0.000 0.292 53 Y C 1.571 177.503 175.900 0.052 0.000 1.136 53 Y CA 0.510 58.634 58.100 0.040 0.000 1.227 53 Y CB -0.469 38.006 38.460 0.025 0.000 0.991 53 Y HN -0.057 nan 8.280 nan 0.000 0.545 54 L N 0.520 121.321 121.223 -0.704 0.000 2.549 54 L HA -0.037 4.304 4.340 0.002 0.000 0.229 54 L C 2.572 179.388 176.870 -0.090 0.000 1.158 54 L CA 0.585 55.147 54.840 -0.464 0.000 0.842 54 L CB -0.576 41.153 42.059 -0.550 0.000 0.952 54 L HN 0.504 nan 8.230 nan 0.000 0.452 55 A N 0.268 123.105 122.820 0.027 0.000 1.843 55 A HA -0.081 4.240 4.320 0.002 0.000 0.213 55 A C 1.993 179.673 177.584 0.160 0.000 1.239 55 A CA 0.861 53.059 52.037 0.268 0.000 0.606 55 A CB -0.213 19.016 19.000 0.382 0.000 0.903 55 A HN 0.254 nan 8.150 nan 0.000 0.455 56 E N 0.061 120.316 120.200 0.092 0.000 2.489 56 E HA 0.388 4.739 4.350 0.002 0.000 0.193 56 E C 0.486 177.089 176.600 0.006 0.000 1.057 56 E CA 0.450 56.863 56.400 0.023 0.000 0.866 56 E CB 0.108 29.820 29.700 0.021 0.000 0.916 56 E HN 0.545 nan 8.360 nan 0.000 0.500 57 A N 2.493 125.332 122.820 0.031 0.000 2.401 57 A HA 0.364 4.685 4.320 0.002 0.000 0.259 57 A C -2.197 175.381 177.584 -0.010 0.000 1.103 57 A CA -1.356 50.695 52.037 0.022 0.000 0.789 57 A CB -0.025 19.024 19.000 0.081 0.000 1.035 57 A HN -0.058 nan 8.150 nan 0.000 0.491 58 P HA 0.202 nan 4.420 nan 0.000 0.275 58 P C -0.331 176.991 177.300 0.036 0.000 1.228 58 P CA -0.098 62.899 63.100 -0.173 0.000 0.786 58 P CB 0.516 32.019 31.700 -0.327 0.000 0.927 59 I N 1.668 122.354 120.570 0.193 0.000 2.826 59 I HA -0.043 4.128 4.170 0.002 0.000 0.295 59 I C 1.117 177.310 176.117 0.127 0.000 1.213 59 I CA 1.252 62.589 61.300 0.061 0.000 1.436 59 I CB -0.156 37.737 38.000 -0.178 0.000 1.348 59 I HN 0.458 nan 8.210 nan 0.000 0.570 60 S N 5.488 121.251 115.700 0.105 0.000 2.588 60 S HA 0.423 4.894 4.470 0.002 0.000 0.275 60 S C 0.549 175.206 174.600 0.095 0.000 1.130 60 S CA -0.925 57.344 58.200 0.115 0.000 0.855 60 S CB 1.637 64.889 63.200 0.086 0.000 1.116 60 S HN 0.675 nan 8.310 nan 0.000 0.472 61 I N 1.248 121.870 120.570 0.086 0.000 2.264 61 I HA -0.196 3.975 4.170 0.002 0.000 0.248 61 I C 2.424 178.573 176.117 0.054 0.000 1.111 61 I CA 2.094 63.433 61.300 0.066 0.000 1.382 61 I CB -0.147 37.884 38.000 0.053 0.000 1.060 61 I HN 0.937 nan 8.210 nan 0.000 0.418 62 E N 1.711 121.944 120.200 0.056 0.000 2.478 62 E HA -0.184 4.167 4.350 0.002 0.000 0.198 62 E C 1.549 178.193 176.600 0.073 0.000 1.046 62 E CA 1.230 57.662 56.400 0.053 0.000 0.870 62 E CB -0.441 29.285 29.700 0.043 0.000 0.818 62 E HN 0.830 nan 8.360 nan 0.000 0.527 63 I N -2.956 117.662 120.570 0.081 0.000 4.081 63 I HA 0.201 4.372 4.170 0.002 0.000 0.333 63 I C 1.691 177.828 176.117 0.034 0.000 1.413 63 I CA -0.450 60.906 61.300 0.094 0.000 1.110 63 I CB -0.033 38.043 38.000 0.126 0.000 1.082 63 I HN -0.165 nan 8.210 nan 0.000 0.402 64 L N 0.659 121.896 121.223 0.023 0.000 2.083 64 L HA -0.145 4.196 4.340 0.002 0.000 0.209 64 L C 2.798 179.659 176.870 -0.016 0.000 1.083 64 L CA 1.707 56.543 54.840 -0.007 0.000 0.752 64 L CB -0.576 41.491 42.059 0.013 0.000 0.899 64 L HN 0.469 nan 8.230 nan 0.000 0.433 65 S N -0.323 115.382 115.700 0.009 0.000 2.353 65 S HA -0.200 4.271 4.470 0.002 0.000 0.222 65 S C 1.952 176.549 174.600 -0.005 0.000 1.035 65 S CA 1.363 59.569 58.200 0.010 0.000 1.025 65 S CB -0.091 63.122 63.200 0.021 0.000 0.902 65 S HN 0.362 nan 8.310 nan 0.000 0.440 66 E N 1.167 121.368 120.200 0.002 0.000 2.085 66 E HA -0.090 4.261 4.350 0.002 0.000 0.194 66 E C 2.163 178.722 176.600 -0.068 0.000 0.994 66 E CA 0.995 57.386 56.400 -0.014 0.000 0.801 66 E CB -0.573 29.131 29.700 0.006 0.000 0.743 66 E HN 0.556 nan 8.360 nan 0.000 0.453 67 L N 0.231 121.392 121.223 -0.104 0.000 2.083 67 L HA -0.129 4.212 4.340 0.002 0.000 0.209 67 L C 2.540 179.239 176.870 -0.284 0.000 1.083 67 L CA 1.000 55.725 54.840 -0.192 0.000 0.752 67 L CB -0.384 41.547 42.059 -0.213 0.000 0.899 67 L HN 0.028 nan 8.230 nan 0.000 0.433 68 R N -0.156 120.218 120.500 -0.210 0.000 2.193 68 R HA -0.123 4.218 4.340 0.002 0.000 0.229 68 R C 1.796 178.051 176.300 -0.075 0.000 1.110 68 R CA 0.733 56.727 56.100 -0.175 0.000 0.988 68 R CB -0.034 30.287 30.300 0.034 0.000 0.871 68 R HN 0.435 nan 8.270 nan 0.000 0.458 69 Q N -0.197 119.581 119.800 -0.037 0.000 2.319 69 Q HA 0.045 4.386 4.340 0.002 0.000 0.202 69 Q C -0.359 175.681 176.000 0.066 0.000 0.896 69 Q CA 0.498 56.354 55.803 0.089 0.000 0.942 69 Q CB 0.722 29.508 28.738 0.079 0.000 1.083 69 Q HN 0.097 nan 8.270 nan 0.000 0.510 70 D N -0.973 119.373 120.400 -0.091 0.000 3.361 70 D HA 0.153 4.793 4.640 0.002 0.000 0.246 70 D C -2.277 173.913 176.300 -0.184 0.000 1.395 70 D CA -1.214 52.729 54.000 -0.095 0.000 0.839 70 D CB 0.711 41.491 40.800 -0.032 0.000 1.469 70 D HN -0.213 nan 8.370 nan 0.000 0.636 71 P HA -0.126 nan 4.420 nan 0.000 0.216 71 P C 1.119 178.221 177.300 -0.330 0.000 1.154 71 P CA 1.085 63.861 63.100 -0.540 0.000 0.865 71 P CB -0.005 31.189 31.700 -0.843 0.000 0.789 72 F N -1.978 118.007 119.950 0.059 0.000 2.802 72 F HA 0.027 4.555 4.527 0.002 0.000 0.300 72 F C 2.064 177.955 175.800 0.151 0.000 1.168 72 F CA 0.107 58.199 58.000 0.153 0.000 1.433 72 F CB -1.273 37.859 39.000 0.220 0.000 1.115 72 F HN -0.184 nan 8.300 nan 0.000 0.582 73 V N -0.227 119.787 119.914 0.167 0.000 3.041 73 V HA -0.010 4.111 4.120 0.002 0.000 0.260 73 V C 0.865 177.161 176.094 0.336 0.000 1.105 73 V CA 0.747 63.085 62.300 0.063 0.000 1.125 73 V CB -0.407 31.382 31.823 -0.058 0.000 0.730 73 V HN 0.296 nan 8.190 nan 0.000 0.479 74 N N 0.344 119.231 118.700 0.311 0.000 2.424 74 N HA 0.189 4.930 4.740 0.002 0.000 0.271 74 N C 0.740 176.376 175.510 0.210 0.000 0.985 74 N CA -0.305 52.896 53.050 0.253 0.000 0.921 74 N CB 1.675 40.190 38.487 0.046 0.000 1.149 74 N HN 0.237 nan 8.380 nan 0.000 0.492 75 K N 1.614 122.033 120.400 0.031 0.000 2.009 75 K HA -0.218 4.103 4.320 0.002 0.000 0.210 75 K C 1.402 177.970 176.600 -0.053 0.000 1.049 75 K CA 1.395 57.557 56.287 -0.210 0.000 0.929 75 K CB -0.283 31.963 32.500 -0.424 0.000 0.714 75 K HN 0.569 nan 8.250 nan 0.000 0.440 76 H N 1.283 120.277 119.070 -0.128 0.000 2.387 76 H HA -0.139 4.417 4.556 0.001 0.000 0.299 76 H C 1.819 177.053 175.328 -0.157 0.000 1.099 76 H CA 1.965 57.932 56.048 -0.136 0.000 1.315 76 H CB -0.243 29.431 29.762 -0.146 0.000 1.380 76 H HN 0.173 nan 8.280 nan 0.000 0.513 77 N N 0.586 119.165 118.700 -0.201 0.000 2.270 77 N HA -0.091 4.650 4.740 0.002 0.000 0.181 77 N C 1.160 176.554 175.510 -0.193 0.000 1.016 77 N CA 1.227 54.096 53.050 -0.301 0.000 0.870 77 N CB -0.328 38.013 38.487 -0.243 0.000 0.979 77 N HN 0.620 nan 8.380 nan 0.000 0.431 78 I N -1.946 118.604 120.570 -0.034 0.000 3.731 78 I HA 0.526 4.696 4.170 0.002 0.000 0.316 78 I C -0.433 175.728 176.117 0.074 0.000 1.395 78 I CA -0.552 60.804 61.300 0.094 0.000 1.294 78 I CB -0.513 37.674 38.000 0.311 0.000 1.238 78 I HN 0.012 nan 8.210 nan 0.000 0.437 79 A N 2.542 125.354 122.820 -0.012 0.000 2.518 79 A HA 0.580 4.901 4.320 0.002 0.000 0.295 79 A C -1.020 176.551 177.584 -0.021 0.000 1.052 79 A CA -0.504 51.539 52.037 0.010 0.000 0.824 79 A CB 0.824 19.831 19.000 0.011 0.000 1.325 79 A HN 0.388 nan 8.150 nan 0.000 0.394 80 L N 3.234 124.472 121.223 0.023 0.000 2.315 80 L HA 0.348 4.689 4.340 0.002 0.000 0.278 80 L C -0.090 176.813 176.870 0.054 0.000 1.088 80 L CA -0.310 54.555 54.840 0.042 0.000 0.899 80 L CB 0.558 42.673 42.059 0.094 0.000 1.277 80 L HN 0.843 nan 8.230 nan 0.000 0.431 81 D N -1.215 119.211 120.400 0.043 0.000 2.563 81 D HA 0.030 4.671 4.640 0.002 0.000 0.237 81 D C 0.087 176.424 176.300 0.061 0.000 1.282 81 D CA -0.299 53.731 54.000 0.050 0.000 0.816 81 D CB 0.299 41.124 40.800 0.041 0.000 1.066 81 D HN 0.097 nan 8.370 nan 0.000 0.501 82 D N 1.083 121.529 120.400 0.076 0.000 2.493 82 D HA 0.105 4.745 4.640 0.002 0.000 0.235 82 D C 0.990 177.337 176.300 0.078 0.000 1.117 82 D CA -0.537 53.515 54.000 0.087 0.000 0.930 82 D CB 0.934 41.807 40.800 0.121 0.000 1.010 82 D HN 0.032 nan 8.370 nan 0.000 0.514 83 L N 3.235 124.495 121.223 0.061 0.000 2.083 83 L HA -0.127 4.214 4.340 0.002 0.000 0.209 83 L C 1.530 178.429 176.870 0.049 0.000 1.083 83 L CA 1.615 56.485 54.840 0.051 0.000 0.752 83 L CB 0.072 42.154 42.059 0.038 0.000 0.899 83 L HN 0.278 nan 8.230 nan 0.000 0.433 84 D N -0.714 119.715 120.400 0.047 0.000 2.144 84 D HA -0.192 4.449 4.640 0.002 0.000 0.199 84 D C 2.085 178.413 176.300 0.047 0.000 0.984 84 D CA 1.384 55.409 54.000 0.041 0.000 0.834 84 D CB -0.093 40.729 40.800 0.036 0.000 0.955 84 D HN 0.298 nan 8.370 nan 0.000 0.465 85 L N 0.926 122.186 121.223 0.061 0.000 2.109 85 L HA 0.036 4.376 4.340 0.002 0.000 0.207 85 L C 2.127 179.053 176.870 0.094 0.000 1.086 85 L CA 1.383 56.263 54.840 0.066 0.000 0.760 85 L CB -0.675 41.430 42.059 0.078 0.000 0.910 85 L HN -0.072 nan 8.230 nan 0.000 0.437 86 A N -0.058 122.825 122.820 0.103 0.000 1.902 86 A HA -0.194 4.127 4.320 0.002 0.000 0.217 86 A C 2.279 179.908 177.584 0.076 0.000 1.181 86 A CA 2.167 54.278 52.037 0.123 0.000 0.623 86 A CB -0.858 18.198 19.000 0.093 0.000 0.818 86 A HN 0.500 nan 8.150 nan 0.000 0.443 87 I N -0.354 120.245 120.570 0.049 0.000 2.179 87 I HA -0.289 3.882 4.170 0.002 0.000 0.242 87 I C 3.011 179.155 176.117 0.045 0.000 1.088 87 I CA 1.078 62.396 61.300 0.030 0.000 1.357 87 I CB -0.384 37.630 38.000 0.023 0.000 1.051 87 I HN 0.371 nan 8.210 nan 0.000 0.409 88 A N 0.363 123.215 122.820 0.055 0.000 1.883 88 A HA -0.214 4.107 4.320 0.002 0.000 0.217 88 A C 2.250 179.889 177.584 0.091 0.000 1.186 88 A CA 1.611 53.682 52.037 0.057 0.000 0.624 88 A CB -0.480 18.545 19.000 0.042 0.000 0.822 88 A HN 0.367 nan 8.150 nan 0.000 0.444 89 E N -0.238 120.043 120.200 0.135 0.000 2.072 89 E HA -0.105 4.246 4.350 0.002 0.000 0.191 89 E C 2.186 178.963 176.600 0.294 0.000 0.985 89 E CA 1.298 57.838 56.400 0.232 0.000 0.801 89 E CB -0.507 29.391 29.700 0.331 0.000 0.750 89 E HN 0.397 nan 8.360 nan 0.000 0.452 90 V N 1.663 121.660 119.914 0.139 0.000 2.515 90 V HA -0.220 3.901 4.120 0.002 0.000 0.250 90 V C 2.228 178.398 176.094 0.127 0.000 1.058 90 V CA 1.493 63.801 62.300 0.015 0.000 1.064 90 V CB -0.374 31.369 31.823 -0.133 0.000 0.675 90 V HN 0.203 nan 8.190 nan 0.000 0.461 91 K N -0.357 120.099 120.400 0.094 0.000 2.152 91 K HA -0.226 4.095 4.320 0.002 0.000 0.206 91 K C 2.241 178.897 176.600 0.093 0.000 1.048 91 K CA 1.373 57.703 56.287 0.072 0.000 0.933 91 K CB -0.180 32.347 32.500 0.045 0.000 0.721 91 K HN 0.557 nan 8.250 nan 0.000 0.447 92 Q N -0.378 119.507 119.800 0.142 0.000 2.135 92 Q HA -0.188 4.153 4.340 0.002 0.000 0.204 92 Q C 1.903 178.021 176.000 0.197 0.000 0.981 92 Q CA 1.374 57.267 55.803 0.151 0.000 0.856 92 Q CB -0.142 28.702 28.738 0.177 0.000 0.902 92 Q HN 0.275 nan 8.270 nan 0.000 0.425 93 F N 0.915 120.916 119.950 0.084 0.000 2.113 93 F HA -0.070 4.458 4.527 0.002 0.000 0.297 93 F C 2.108 177.920 175.800 0.021 0.000 1.103 93 F CA 1.218 59.268 58.000 0.083 0.000 1.248 93 F CB -0.575 38.492 39.000 0.111 0.000 0.999 93 F HN -0.027 nan 8.300 nan 0.000 0.475 94 A N 0.472 123.218 122.820 -0.123 0.000 1.972 94 A HA -0.022 4.299 4.320 0.002 0.000 0.219 94 A C 2.389 179.857 177.584 -0.194 0.000 1.169 94 A CA 1.618 53.508 52.037 -0.246 0.000 0.635 94 A CB -1.536 17.403 19.000 -0.101 0.000 0.810 94 A HN 0.490 nan 8.150 nan 0.000 0.446 95 A N -0.202 122.562 122.820 -0.093 0.000 2.070 95 A HA 0.062 4.383 4.320 0.002 0.000 0.220 95 A C 1.771 179.294 177.584 -0.101 0.000 1.159 95 A CA 1.709 53.704 52.037 -0.070 0.000 0.656 95 A CB -0.765 18.227 19.000 -0.015 0.000 0.800 95 A HN 1.176 nan 8.150 nan 0.000 0.453 96 V N -4.692 115.136 119.914 -0.143 0.000 3.177 96 V HA 0.622 4.743 4.120 0.002 0.000 0.342 96 V C 1.031 176.932 176.094 -0.322 0.000 1.379 96 V CA 0.464 62.664 62.300 -0.167 0.000 1.191 96 V CB -0.736 31.037 31.823 -0.085 0.000 1.167 96 V HN 1.304 nan 8.190 nan 0.000 0.471 97 G N -0.449 108.126 108.800 -0.376 0.000 2.179 97 G HA2 -0.129 3.832 3.960 0.002 0.000 0.220 97 G HA3 -0.129 3.832 3.960 0.002 0.000 0.220 97 G C 0.647 175.155 174.900 -0.653 0.000 0.990 97 G CA -0.186 44.642 45.100 -0.453 0.000 0.646 97 G HN 1.494 nan 8.290 nan 0.000 0.517 98 G N -0.220 107.974 108.800 -1.010 0.000 2.313 98 G HA2 0.451 4.412 3.960 0.002 0.000 0.250 98 G HA3 0.451 4.412 3.960 0.002 0.000 0.250 98 G C 0.614 175.098 174.900 -0.692 0.000 1.281 98 G CA 0.694 44.829 45.100 -1.608 0.000 0.917 98 G HN 0.519 nan 8.290 nan 0.000 0.501 99 R N 0.607 120.966 120.500 -0.234 0.000 2.257 99 R HA 0.257 4.598 4.340 0.002 0.000 0.195 99 R C 0.569 176.907 176.300 0.063 0.000 0.921 99 R CA 0.595 56.660 56.100 -0.058 0.000 1.069 99 R CB 0.665 30.956 30.300 -0.014 0.000 1.115 99 R HN 0.490 nan 8.270 nan 0.000 0.571 100 S N -0.809 115.012 115.700 0.202 0.000 2.588 100 S HA 0.573 5.044 4.470 0.002 0.000 0.275 100 S C -1.173 173.581 174.600 0.256 0.000 1.130 100 S CA -0.666 57.637 58.200 0.170 0.000 0.855 100 S CB 2.241 65.476 63.200 0.059 0.000 1.116 100 S HN 0.113 nan 8.310 nan 0.000 0.472 101 I N 1.609 122.246 120.570 0.112 0.000 2.569 101 I HA 0.378 4.549 4.170 0.002 0.000 0.290 101 I C -1.173 174.941 176.117 -0.005 0.000 1.088 101 I CA -0.878 60.443 61.300 0.035 0.000 1.047 101 I CB 2.097 40.067 38.000 -0.051 0.000 1.237 101 I HN 0.284 nan 8.210 nan 0.000 0.421 102 V N 4.640 124.555 119.914 0.003 0.000 2.364 102 V HA 0.219 4.340 4.120 0.002 0.000 0.272 102 V C -0.249 175.789 176.094 -0.093 0.000 1.036 102 V CA -0.320 61.979 62.300 -0.001 0.000 0.880 102 V CB 1.350 33.221 31.823 0.081 0.000 0.991 102 V HN 0.601 nan 8.190 nan 0.000 0.460 103 D N 8.016 128.350 120.400 -0.110 0.000 2.454 103 D HA 0.310 4.951 4.640 0.002 0.000 0.225 103 D C -1.793 174.386 176.300 -0.203 0.000 1.081 103 D CA -1.876 52.015 54.000 -0.183 0.000 0.864 103 D CB 2.279 43.016 40.800 -0.104 0.000 1.040 103 D HN 0.297 nan 8.370 nan 0.000 0.517 104 P HA 0.054 nan 4.420 nan 0.000 0.255 104 P C -0.079 177.131 177.300 -0.150 0.000 1.357 104 P CA -0.202 62.730 63.100 -0.280 0.000 0.839 104 P CB -0.156 31.270 31.700 -0.457 0.000 1.356 105 T N 1.505 116.026 114.554 -0.055 0.000 2.829 105 T HA 0.168 4.519 4.350 0.002 0.000 0.293 105 T C 1.122 175.794 174.700 -0.047 0.000 0.970 105 T CA -0.024 62.107 62.100 0.051 0.000 1.168 105 T CB -0.198 68.751 68.868 0.135 0.000 0.911 105 T HN 0.334 nan 8.240 nan 0.000 0.535 106 C N 3.309 122.552 119.300 -0.095 0.000 3.156 106 C HA 0.679 5.140 4.460 0.002 0.000 0.376 106 C C 0.552 175.493 174.990 -0.082 0.000 2.688 106 C CA -1.593 57.372 59.018 -0.090 0.000 1.735 106 C CB 0.362 28.051 27.740 -0.085 0.000 2.823 106 C HN 0.759 nan 8.230 nan 0.000 0.483 107 R N 0.736 121.156 120.500 -0.132 0.000 2.489 107 R HA 0.430 4.771 4.340 0.002 0.000 0.287 107 R C 1.215 177.542 176.300 0.045 0.000 1.053 107 R CA 1.374 57.410 56.100 -0.107 0.000 1.036 107 R CB 0.031 30.122 30.300 -0.347 0.000 0.966 107 R HN 1.407 nan 8.270 nan 0.000 0.432 108 G N 2.625 111.476 108.800 0.084 0.000 2.279 108 G HA2 -0.265 3.696 3.960 0.002 0.000 0.223 108 G HA3 -0.265 3.696 3.960 0.002 0.000 0.223 108 G C 0.565 175.549 174.900 0.141 0.000 1.015 108 G CA 0.180 45.368 45.100 0.148 0.000 0.621 108 G HN 0.669 nan 8.290 nan 0.000 0.506 109 I N -2.346 118.269 120.570 0.075 0.000 3.856 109 I HA 0.623 4.794 4.170 0.002 0.000 0.330 109 I C 1.277 177.405 176.117 0.018 0.000 1.546 109 I CA 0.296 61.623 61.300 0.045 0.000 1.132 109 I CB 0.444 38.382 38.000 -0.104 0.000 1.157 109 I HN 1.266 nan 8.210 nan 0.000 0.440 110 G N 2.290 111.107 108.800 0.028 0.000 2.140 110 G HA2 -0.276 3.685 3.960 0.002 0.000 0.211 110 G HA3 -0.276 3.685 3.960 0.002 0.000 0.211 110 G C 0.286 175.197 174.900 0.018 0.000 1.013 110 G CA 0.005 45.121 45.100 0.026 0.000 0.705 110 G HN 0.656 nan 8.290 nan 0.000 0.508 111 R N 0.532 121.033 120.500 0.003 0.000 2.585 111 R HA 0.367 4.708 4.340 0.002 0.000 0.275 111 R C -1.085 175.216 176.300 0.001 0.000 1.018 111 R CA 0.503 56.601 56.100 -0.003 0.000 1.072 111 R CB 0.388 30.672 30.300 -0.026 0.000 0.953 111 R HN 0.105 nan 8.270 nan 0.000 0.419 112 D N 6.034 126.437 120.400 0.004 0.000 2.323 112 D HA 0.164 4.805 4.640 0.002 0.000 0.242 112 D C -1.934 174.366 176.300 -0.000 0.000 1.347 112 D CA -1.712 52.291 54.000 0.004 0.000 0.988 112 D CB 1.817 42.625 40.800 0.012 0.000 1.314 112 D HN 0.344 nan 8.370 nan 0.000 0.564 113 P HA -0.132 nan 4.420 nan 0.000 0.218 113 P C 1.606 178.902 177.300 -0.005 0.000 1.148 113 P CA 0.469 63.564 63.100 -0.008 0.000 0.822 113 P CB 0.709 32.403 31.700 -0.009 0.000 0.784 114 V N 0.996 120.909 119.914 -0.002 0.000 2.295 114 V HA -0.223 3.898 4.120 0.002 0.000 0.246 114 V C 2.615 178.709 176.094 0.002 0.000 1.049 114 V CA 2.007 64.307 62.300 0.000 0.000 1.024 114 V CB -1.098 30.726 31.823 0.003 0.000 0.648 114 V HN 0.156 nan 8.190 nan 0.000 0.447 115 K N -0.316 120.086 120.400 0.005 0.000 2.103 115 K HA -0.006 4.315 4.320 0.002 0.000 0.204 115 K C 2.099 178.701 176.600 0.002 0.000 1.052 115 K CA 1.037 57.329 56.287 0.008 0.000 0.945 115 K CB -0.224 32.285 32.500 0.015 0.000 0.722 115 K HN 0.359 nan 8.250 nan 0.000 0.443 116 L N 0.522 121.743 121.223 -0.003 0.000 2.083 116 L HA -0.172 4.169 4.340 0.002 0.000 0.209 116 L C 2.459 179.321 176.870 -0.014 0.000 1.083 116 L CA 1.285 56.118 54.840 -0.011 0.000 0.752 116 L CB -0.371 41.678 42.059 -0.016 0.000 0.899 116 L HN 0.152 nan 8.230 nan 0.000 0.433 117 R N -0.238 120.256 120.500 -0.011 0.000 2.092 117 R HA -0.117 4.224 4.340 0.002 0.000 0.231 117 R C 2.457 178.751 176.300 -0.009 0.000 1.119 117 R CA 1.108 57.201 56.100 -0.012 0.000 0.970 117 R CB -0.158 30.136 30.300 -0.010 0.000 0.864 117 R HN 0.323 nan 8.270 nan 0.000 0.440 118 R N 0.260 120.758 120.500 -0.005 0.000 2.075 118 R HA -0.053 4.288 4.340 0.002 0.000 0.232 118 R C 2.244 178.542 176.300 -0.004 0.000 1.126 118 R CA 1.293 57.392 56.100 -0.002 0.000 0.963 118 R CB -0.261 30.041 30.300 0.003 0.000 0.858 118 R HN 0.209 nan 8.270 nan 0.000 0.435 119 I N 0.662 121.228 120.570 -0.006 0.000 2.226 119 I HA -0.290 3.881 4.170 0.002 0.000 0.245 119 I C 2.545 178.652 176.117 -0.015 0.000 1.100 119 I CA 1.567 62.860 61.300 -0.012 0.000 1.374 119 I CB -0.398 37.589 38.000 -0.022 0.000 1.057 119 I HN 0.251 nan 8.210 nan 0.000 0.413 120 S N 1.384 117.073 115.700 -0.018 0.000 2.368 120 S HA -0.137 4.334 4.470 0.002 0.000 0.224 120 S C 2.259 176.851 174.600 -0.014 0.000 1.029 120 S CA 0.860 59.049 58.200 -0.017 0.000 0.988 120 S CB -0.632 62.555 63.200 -0.021 0.000 0.838 120 S HN 0.397 nan 8.310 nan 0.000 0.462 121 A N 2.230 125.043 122.820 -0.012 0.000 1.877 121 A HA -0.080 4.241 4.320 0.002 0.000 0.216 121 A C 2.274 179.854 177.584 -0.008 0.000 1.186 121 A CA 1.528 53.559 52.037 -0.010 0.000 0.620 121 A CB -0.576 18.419 19.000 -0.008 0.000 0.822 121 A HN 0.504 nan 8.150 nan 0.000 0.443 122 E N -0.544 119.652 120.200 -0.005 0.000 2.216 122 E HA -0.088 4.263 4.350 0.002 0.000 0.192 122 E C 2.055 178.653 176.600 -0.002 0.000 0.988 122 E CA 1.634 58.032 56.400 -0.002 0.000 0.834 122 E CB -0.432 29.269 29.700 0.002 0.000 0.772 122 E HN 0.835 nan 8.360 nan 0.000 0.479 123 T N -3.891 110.661 114.554 -0.004 0.000 3.015 123 T HA 0.297 4.648 4.350 0.002 0.000 0.250 123 T C 1.599 176.294 174.700 -0.009 0.000 1.057 123 T CA 0.796 62.895 62.100 -0.003 0.000 1.066 123 T CB 0.575 69.444 68.868 0.001 0.000 0.959 123 T HN 0.190 nan 8.240 nan 0.000 0.488 124 G N 0.986 109.779 108.800 -0.012 0.000 2.179 124 G HA2 -0.231 3.730 3.960 0.002 0.000 0.260 124 G HA3 -0.231 3.730 3.960 0.002 0.000 0.260 124 G C 0.075 174.964 174.900 -0.018 0.000 0.977 124 G CA 0.081 45.170 45.100 -0.018 0.000 0.641 124 G HN 0.739 nan 8.290 nan 0.000 0.533 125 V N 1.595 121.505 119.914 -0.006 0.000 2.498 125 V HA 0.366 4.487 4.120 0.002 0.000 0.279 125 V C 0.831 176.928 176.094 0.004 0.000 1.048 125 V CA -0.286 62.022 62.300 0.013 0.000 0.967 125 V CB 1.530 33.389 31.823 0.060 0.000 0.988 125 V HN 0.466 nan 8.190 nan 0.000 0.473 126 Q N 2.865 122.667 119.800 0.002 0.000 2.314 126 Q HA 0.484 4.825 4.340 0.002 0.000 0.258 126 Q C -0.881 175.107 176.000 -0.020 0.000 0.954 126 Q CA -0.233 55.558 55.803 -0.020 0.000 0.890 126 Q CB 1.579 30.294 28.738 -0.038 0.000 1.210 126 Q HN 0.582 nan 8.270 nan 0.000 0.410 127 V N 3.290 123.181 119.914 -0.038 0.000 2.487 127 V HA 0.398 4.519 4.120 0.002 0.000 0.298 127 V C -0.056 176.002 176.094 -0.059 0.000 1.028 127 V CA -0.679 61.595 62.300 -0.043 0.000 0.860 127 V CB 1.704 33.503 31.823 -0.040 0.000 0.991 127 V HN 0.551 nan 8.190 nan 0.000 0.427 131 A N -2.432 120.362 122.820 -0.044 0.000 2.536 131 A HA 1.200 5.521 4.320 0.002 0.000 0.293 131 A C 0.395 177.934 177.584 -0.076 0.000 1.119 131 A CA 0.904 52.900 52.037 -0.068 0.000 0.654 131 A CB 0.889 19.858 19.000 -0.052 0.000 1.291 131 A HN 2.942 nan 8.150 nan 0.000 0.439 132 G N -1.942 106.767 108.800 -0.152 0.000 2.610 132 G HA2 0.298 4.259 3.960 0.002 0.000 0.304 132 G HA3 0.298 4.259 3.960 0.002 0.000 0.304 132 G C -1.058 173.666 174.900 -0.294 0.000 1.309 132 G CA -0.179 44.830 45.100 -0.153 0.000 0.906 132 G HN 1.589 nan 8.290 nan 0.000 0.521 133 Y N -0.699 119.654 120.300 0.088 0.000 2.420 133 Y HA 0.687 5.237 4.550 0.001 0.000 0.334 133 Y C 0.670 176.678 175.900 0.181 0.000 1.094 133 Y CA -0.458 57.711 58.100 0.114 0.000 1.126 133 Y CB 1.588 40.097 38.460 0.083 0.000 1.217 133 Y HN 0.761 nan 8.280 nan 0.000 0.462 134 Y N 1.245 121.652 120.300 0.178 0.000 2.707 134 Y HA 0.465 5.016 4.550 0.001 0.000 0.409 134 Y C 0.045 175.996 175.900 0.086 0.000 1.343 134 Y CA -1.379 56.773 58.100 0.088 0.000 1.663 134 Y CB 0.088 38.590 38.460 0.072 0.000 1.678 134 Y HN 0.422 nan 8.280 nan 0.000 0.687 135 L N 1.543 122.526 121.223 -0.400 0.000 2.483 135 L HA 0.056 4.397 4.340 0.002 0.000 0.275 135 L C 1.581 178.440 176.870 -0.017 0.000 1.220 135 L CA 0.340 55.018 54.840 -0.271 0.000 0.833 135 L CB 0.097 41.966 42.059 -0.317 0.000 1.102 135 L HN 0.808 nan 8.230 nan 0.000 0.490 136 A N 1.901 124.696 122.820 -0.041 0.000 1.915 136 A HA -0.250 4.071 4.320 0.002 0.000 0.220 136 A C 2.218 179.766 177.584 -0.061 0.000 1.198 136 A CA 2.374 54.389 52.037 -0.036 0.000 0.647 136 A CB -0.938 18.035 19.000 -0.044 0.000 0.825 136 A HN 0.915 nan 8.150 nan 0.000 0.456 137 S N -0.434 115.198 115.700 -0.114 0.000 2.595 137 S HA 0.098 4.569 4.470 0.002 0.000 0.235 137 S C 0.881 175.307 174.600 -0.291 0.000 0.974 137 S CA 0.716 58.767 58.200 -0.249 0.000 0.942 137 S CB -0.825 62.118 63.200 -0.427 0.000 0.766 137 S HN 1.032 nan 8.310 nan 0.000 0.536 141 E N -0.074 120.126 120.200 -0.001 0.000 2.118 141 E HA -0.179 4.172 4.350 0.002 0.000 0.195 141 E C 1.441 178.027 176.600 -0.024 0.000 0.992 141 E CA 2.167 58.556 56.400 -0.018 0.000 0.804 141 E CB -0.306 29.387 29.700 -0.012 0.000 0.741 141 E HN 0.734 nan 8.360 nan 0.000 0.458 142 T N -0.522 114.028 114.554 -0.006 0.000 2.849 142 T HA -0.090 4.261 4.350 0.002 0.000 0.270 142 T C 2.033 176.706 174.700 -0.045 0.000 1.066 142 T CA 0.990 63.087 62.100 -0.005 0.000 1.130 142 T CB -0.234 68.653 68.868 0.032 0.000 0.864 142 T HN 0.191 nan 8.240 nan 0.000 0.481 143 A N 1.415 124.171 122.820 -0.107 0.000 2.121 143 A HA 0.440 4.761 4.320 0.002 0.000 0.218 143 A C 2.734 180.200 177.584 -0.196 0.000 1.154 143 A CA 1.366 53.238 52.037 -0.274 0.000 0.679 143 A CB -1.144 17.517 19.000 -0.564 0.000 0.795 143 A HN 0.720 nan 8.150 nan 0.000 0.458 144 A N 1.242 123.990 122.820 -0.119 0.000 1.902 144 A HA -0.191 4.130 4.320 0.002 0.000 0.217 144 A C 2.206 179.750 177.584 -0.067 0.000 1.181 144 A CA 1.721 53.706 52.037 -0.086 0.000 0.623 144 A CB -0.477 18.486 19.000 -0.061 0.000 0.818 144 A HN 0.731 nan 8.150 nan 0.000 0.443 145 R N -0.427 120.041 120.500 -0.053 0.000 2.148 145 R HA 0.175 4.516 4.340 0.002 0.000 0.223 145 R C 0.238 176.517 176.300 -0.035 0.000 1.088 145 R CA 0.219 56.297 56.100 -0.035 0.000 0.985 145 R CB -0.826 29.460 30.300 -0.022 0.000 0.880 145 R HN 0.372 nan 8.270 nan 0.000 0.451 146 L N 3.281 124.474 121.223 -0.050 0.000 2.499 146 L HA 0.040 4.381 4.340 0.002 0.000 0.273 146 L C 0.550 177.399 176.870 -0.036 0.000 1.195 146 L CA -0.263 54.554 54.840 -0.038 0.000 0.882 146 L CB 0.726 42.751 42.059 -0.057 0.000 1.133 146 L HN 0.367 nan 8.230 nan 0.000 0.483 147 S N 2.208 117.902 115.700 -0.010 0.000 2.693 147 S HA 0.482 4.952 4.470 0.002 0.000 0.276 147 S C 1.064 175.670 174.600 0.009 0.000 1.192 147 S CA -0.257 57.940 58.200 -0.004 0.000 0.994 147 S CB 1.690 64.891 63.200 0.002 0.000 1.012 147 S HN 0.663 nan 8.310 nan 0.000 0.550 148 A N 0.903 123.732 122.820 0.015 0.000 1.883 148 A HA -0.135 4.186 4.320 0.002 0.000 0.217 148 A C 1.783 179.393 177.584 0.043 0.000 1.186 148 A CA 1.922 53.978 52.037 0.033 0.000 0.624 148 A CB -1.239 17.780 19.000 0.031 0.000 0.822 148 A HN 0.894 nan 8.150 nan 0.000 0.444 149 D N 0.141 120.560 120.400 0.032 0.000 2.144 149 D HA -0.121 4.520 4.640 0.002 0.000 0.199 149 D C 1.261 177.585 176.300 0.041 0.000 0.984 149 D CA 1.340 55.361 54.000 0.034 0.000 0.834 149 D CB -0.409 40.406 40.800 0.024 0.000 0.955 149 D HN 0.417 nan 8.370 nan 0.000 0.465 150 D N 0.632 121.056 120.400 0.040 0.000 2.117 150 D HA -0.087 4.553 4.640 0.002 0.000 0.197 150 D C 2.334 178.683 176.300 0.080 0.000 0.987 150 D CA 0.370 54.399 54.000 0.049 0.000 0.829 150 D CB -0.191 40.631 40.800 0.038 0.000 0.961 150 D HN 0.300 nan 8.370 nan 0.000 0.460 151 I N 1.203 121.832 120.570 0.099 0.000 2.226 151 I HA -0.244 3.927 4.170 0.002 0.000 0.245 151 I C 2.496 178.690 176.117 0.128 0.000 1.100 151 I CA 0.995 62.398 61.300 0.173 0.000 1.374 151 I CB -0.218 37.898 38.000 0.193 0.000 1.057 151 I HN -0.076 nan 8.210 nan 0.000 0.413 152 A N 0.439 123.312 122.820 0.089 0.000 1.933 152 A HA -0.225 4.096 4.320 0.002 0.000 0.218 152 A C 1.924 179.539 177.584 0.053 0.000 1.175 152 A CA 1.915 53.991 52.037 0.065 0.000 0.628 152 A CB -0.536 18.495 19.000 0.052 0.000 0.814 152 A HN 0.332 nan 8.150 nan 0.000 0.444 153 D N 0.030 120.461 120.400 0.052 0.000 2.104 153 D HA -0.152 4.489 4.640 0.002 0.000 0.194 153 D C 1.952 178.277 176.300 0.042 0.000 0.994 153 D CA 1.578 55.603 54.000 0.041 0.000 0.830 153 D CB -0.447 40.376 40.800 0.039 0.000 0.959 153 D HN 0.658 nan 8.370 nan 0.000 0.452 154 E N 0.272 120.505 120.200 0.056 0.000 2.058 154 E HA -0.150 4.201 4.350 0.002 0.000 0.194 154 E C 2.423 179.038 176.600 0.024 0.000 0.997 154 E CA 0.613 57.041 56.400 0.046 0.000 0.801 154 E CB -0.131 29.612 29.700 0.071 0.000 0.746 154 E HN 0.337 nan 8.360 nan 0.000 0.450 155 I N 0.939 121.525 120.570 0.027 0.000 2.226 155 I HA -0.253 3.918 4.170 0.002 0.000 0.245 155 I C 2.432 178.560 176.117 0.017 0.000 1.100 155 I CA 0.797 62.105 61.300 0.013 0.000 1.374 155 I CB -0.284 37.730 38.000 0.024 0.000 1.057 155 I HN -0.020 nan 8.210 nan 0.000 0.413 156 V N 1.183 121.112 119.914 0.024 0.000 2.332 156 V HA -0.326 3.795 4.120 0.002 0.000 0.248 156 V C 2.751 178.856 176.094 0.018 0.000 1.055 156 V CA 2.056 64.369 62.300 0.022 0.000 1.038 156 V CB -1.112 30.725 31.823 0.022 0.000 0.651 156 V HN 0.514 nan 8.190 nan 0.000 0.450 157 A N -0.211 122.620 122.820 0.017 0.000 1.933 157 A HA -0.246 4.075 4.320 0.002 0.000 0.218 157 A C 2.138 179.728 177.584 0.010 0.000 1.175 157 A CA 1.878 53.923 52.037 0.014 0.000 0.628 157 A CB -0.462 18.547 19.000 0.015 0.000 0.814 157 A HN 0.656 nan 8.150 nan 0.000 0.444 158 E N -0.411 119.793 120.200 0.006 0.000 2.347 158 E HA 0.033 4.384 4.350 0.002 0.000 0.196 158 E C 2.004 178.607 176.600 0.005 0.000 1.008 158 E CA 0.609 57.010 56.400 0.000 0.000 0.852 158 E CB -0.161 29.533 29.700 -0.010 0.000 0.783 158 E HN 0.643 nan 8.360 nan 0.000 0.505 159 A N 0.552 123.379 122.820 0.012 0.000 1.984 159 A HA 0.046 4.367 4.320 0.002 0.000 0.214 159 A C 1.973 179.568 177.584 0.019 0.000 1.173 159 A CA 0.537 52.586 52.037 0.019 0.000 0.673 159 A CB 0.029 19.046 19.000 0.028 0.000 0.830 159 A HN 0.108 nan 8.150 nan 0.000 0.453 160 L N -1.963 119.270 121.223 0.017 0.000 2.537 160 L HA 0.193 4.534 4.340 0.002 0.000 0.224 160 L C 2.083 178.960 176.870 0.011 0.000 1.065 160 L CA 0.508 55.357 54.840 0.016 0.000 0.860 160 L CB -0.057 42.012 42.059 0.017 0.000 1.086 160 L HN 0.311 nan 8.230 nan 0.000 0.482 161 E N -0.037 120.169 120.200 0.009 0.000 2.176 161 E HA 0.380 4.731 4.350 0.002 0.000 0.194 161 E C 0.654 177.256 176.600 0.004 0.000 0.947 161 E CA 0.436 56.840 56.400 0.007 0.000 0.960 161 E CB 0.640 30.344 29.700 0.007 0.000 1.002 161 E HN 0.258 nan 8.360 nan 0.000 0.479 162 G N -0.336 108.466 108.800 0.003 0.000 2.451 162 G HA2 0.406 4.367 3.960 0.002 0.000 0.292 162 G HA3 0.406 4.367 3.960 0.002 0.000 0.292 162 G C -1.387 173.512 174.900 -0.002 0.000 1.427 162 G CA -0.652 44.448 45.100 -0.000 0.000 0.792 162 G HN -0.026 nan 8.290 nan 0.000 0.498 163 T N 0.978 115.529 114.554 -0.005 0.000 2.881 163 T HA 0.516 4.867 4.350 0.002 0.000 0.290 163 T C -0.736 173.959 174.700 -0.007 0.000 1.000 163 T CA -0.271 61.824 62.100 -0.009 0.000 0.978 163 T CB 1.577 70.436 68.868 -0.014 0.000 0.997 163 T HN 0.655 nan 8.240 nan 0.000 0.443 164 D N 2.051 122.447 120.400 -0.007 0.000 2.692 164 D HA -0.203 4.438 4.640 0.002 0.000 0.233 164 D C 1.317 177.617 176.300 0.000 0.000 1.172 164 D CA 1.955 55.953 54.000 -0.003 0.000 0.636 164 D CB -1.245 39.552 40.800 -0.005 0.000 1.028 164 D HN 1.285 nan 8.370 nan 0.000 0.419 165 G N -1.237 107.564 108.800 0.002 0.000 2.179 165 G HA2 -0.319 3.642 3.960 0.002 0.000 0.260 165 G HA3 -0.319 3.642 3.960 0.002 0.000 0.260 165 G C 0.563 175.464 174.900 0.001 0.000 0.977 165 G CA 1.376 46.477 45.100 0.003 0.000 0.641 165 G HN 1.037 nan 8.290 nan 0.000 0.533 166 T N -2.237 112.316 114.554 -0.001 0.000 2.937 166 T HA 0.571 4.922 4.350 0.002 0.000 0.283 166 T C 0.617 175.316 174.700 -0.002 0.000 1.012 166 T CA 0.453 62.552 62.100 -0.002 0.000 0.997 166 T CB 1.791 70.657 68.868 -0.003 0.000 1.136 166 T HN 0.232 nan 8.240 nan 0.000 0.551 167 D N -0.416 119.983 120.400 -0.003 0.000 2.358 167 D HA 0.321 4.962 4.640 0.002 0.000 0.224 167 D C 0.653 176.950 176.300 -0.005 0.000 1.123 167 D CA -0.500 53.498 54.000 -0.003 0.000 0.833 167 D CB -0.592 40.206 40.800 -0.003 0.000 0.946 167 D HN 0.769 nan 8.370 nan 0.000 0.505 168 A N 0.653 123.469 122.820 -0.007 0.000 2.401 168 A HA 0.521 4.842 4.320 0.002 0.000 0.259 168 A C 0.292 177.871 177.584 -0.009 0.000 1.103 168 A CA -0.468 51.563 52.037 -0.010 0.000 0.789 168 A CB 0.414 19.407 19.000 -0.012 0.000 1.035 168 A HN 0.164 nan 8.150 nan 0.000 0.491 169 R N 1.183 121.677 120.500 -0.010 0.000 2.778 169 R HA 0.526 4.867 4.340 0.002 0.000 0.277 169 R C -0.069 176.227 176.300 -0.006 0.000 0.977 169 R CA -0.726 55.370 56.100 -0.006 0.000 0.950 169 R CB 1.686 31.985 30.300 -0.002 0.000 1.165 169 R HN 0.851 nan 8.270 nan 0.000 0.474 170 I N -1.586 118.984 120.570 -0.000 0.000 2.720 170 I HA 0.365 4.536 4.170 0.002 0.000 0.287 170 I C 0.694 176.824 176.117 0.023 0.000 1.090 170 I CA 0.008 61.312 61.300 0.006 0.000 1.384 170 I CB 1.053 39.057 38.000 0.006 0.000 1.420 170 I HN 0.738 nan 8.210 nan 0.000 0.575 171 G N 5.158 113.983 108.800 0.043 0.000 3.274 171 G HA2 0.384 4.345 3.960 0.002 0.000 0.250 171 G HA3 0.384 4.345 3.960 0.002 0.000 0.250 171 G C -0.284 174.741 174.900 0.208 0.000 1.024 171 G CA -0.039 45.112 45.100 0.086 0.000 0.840 171 G HN 0.601 nan 8.290 nan 0.000 0.522 172 L N 0.199 121.505 121.223 0.139 0.000 2.506 172 L HA 0.617 4.958 4.340 0.002 0.000 0.257 172 L C -1.581 175.314 176.870 0.041 0.000 0.964 172 L CA -1.010 53.897 54.840 0.111 0.000 0.836 172 L CB 2.418 44.553 42.059 0.126 0.000 1.384 172 L HN -0.096 nan 8.230 nan 0.000 0.410 173 I N 4.280 124.863 120.570 0.022 0.000 2.291 173 I HA 0.714 4.885 4.170 0.002 0.000 0.290 173 I C 0.454 176.575 176.117 0.005 0.000 1.050 173 I CA -0.046 61.263 61.300 0.015 0.000 1.245 173 I CB 0.782 38.797 38.000 0.024 0.000 1.405 173 I HN 0.779 nan 8.210 nan 0.000 0.478 174 G N 4.213 113.011 108.800 -0.003 0.000 2.328 174 G HA2 0.418 4.379 3.960 0.002 0.000 0.295 174 G HA3 0.418 4.379 3.960 0.002 0.000 0.295 174 G C -0.638 174.264 174.900 0.002 0.000 1.413 174 G CA -0.534 44.567 45.100 0.002 0.000 0.817 174 G HN 0.598 nan 8.290 nan 0.000 0.546 175 E N -1.015 119.218 120.200 0.054 0.000 2.262 175 E HA -0.150 4.201 4.350 0.002 0.000 0.255 175 E C -0.536 176.213 176.600 0.249 0.000 1.132 175 E CA -0.024 56.466 56.400 0.150 0.000 0.743 175 E CB -1.584 28.142 29.700 0.043 0.000 1.254 175 E HN 0.641 nan 8.360 nan 0.000 0.409 176 I N 1.651 122.335 120.570 0.190 0.000 2.441 176 I HA 0.367 4.538 4.170 0.002 0.000 0.287 176 I C 1.618 177.841 176.117 0.178 0.000 1.049 176 I CA 0.694 62.103 61.300 0.181 0.000 1.381 176 I CB 0.664 38.732 38.000 0.112 0.000 1.409 176 I HN 0.489 nan 8.210 nan 0.000 0.523 177 G N 6.305 115.175 108.800 0.117 0.000 2.360 177 G HA2 0.408 4.368 3.960 0.002 0.000 0.279 177 G HA3 0.408 4.368 3.960 0.002 0.000 0.279 177 G C -0.428 174.393 174.900 -0.130 0.000 1.189 177 G CA -0.158 44.845 45.100 -0.163 0.000 0.941 177 G HN 0.392 nan 8.290 nan 0.000 0.445 178 V N 3.030 122.889 119.914 -0.093 0.000 2.409 178 V HA 0.425 4.546 4.120 0.002 0.000 0.290 178 V C 0.451 176.464 176.094 -0.134 0.000 1.017 178 V CA -0.772 61.383 62.300 -0.242 0.000 0.841 178 V CB 1.195 32.758 31.823 -0.435 0.000 1.003 178 V HN 0.995 nan 8.190 nan 0.000 0.426 179 S N 3.051 118.652 115.700 -0.165 0.000 2.707 179 S HA 0.294 4.765 4.470 0.002 0.000 0.276 179 S C 1.449 175.938 174.600 -0.184 0.000 1.179 179 S CA 0.113 58.244 58.200 -0.115 0.000 0.992 179 S CB 1.498 64.640 63.200 -0.096 0.000 1.030 179 S HN 0.952 nan 8.310 nan 0.000 0.554 180 S N -0.235 115.295 115.700 -0.282 0.000 2.469 180 S HA -0.113 4.358 4.470 0.002 0.000 0.238 180 S C 0.768 175.155 174.600 -0.355 0.000 0.998 180 S CA 1.044 58.885 58.200 -0.599 0.000 0.957 180 S CB -0.610 61.789 63.200 -1.336 0.000 0.764 180 S HN 0.751 nan 8.310 nan 0.000 0.514 181 D N 0.364 120.659 120.400 -0.175 0.000 2.333 181 D HA 0.137 4.778 4.640 0.002 0.000 0.208 181 D C 0.393 176.750 176.300 0.096 0.000 0.984 181 D CA -0.073 53.895 54.000 -0.055 0.000 0.873 181 D CB -0.333 40.440 40.800 -0.047 0.000 0.935 181 D HN 0.510 nan 8.370 nan 0.000 0.521 182 F N 2.418 122.315 119.950 -0.089 0.000 2.829 182 F HA -0.280 4.248 4.527 0.001 0.000 0.237 182 F C 0.745 176.519 175.800 -0.043 0.000 1.017 182 F CA -0.186 57.783 58.000 -0.051 0.000 0.882 182 F CB -0.946 38.032 39.000 -0.038 0.000 0.795 182 F HN -0.068 nan 8.300 nan 0.000 0.848 183 T N -0.545 114.137 114.554 0.214 0.000 2.791 183 T HA 0.424 4.775 4.350 0.002 0.000 0.323 183 T C 1.320 176.077 174.700 0.095 0.000 1.082 183 T CA -0.193 61.967 62.100 0.100 0.000 1.084 183 T CB 1.602 70.495 68.868 0.041 0.000 0.992 183 T HN 0.596 nan 8.240 nan 0.000 0.547 184 A N 0.929 123.763 122.820 0.023 0.000 1.908 184 A HA -0.085 4.236 4.320 0.002 0.000 0.218 184 A C 2.395 179.991 177.584 0.021 0.000 1.181 184 A CA 1.394 53.431 52.037 -0.000 0.000 0.627 184 A CB -0.826 18.162 19.000 -0.021 0.000 0.818 184 A HN 0.899 nan 8.150 nan 0.000 0.445 185 E N 0.083 120.292 120.200 0.015 0.000 2.106 185 E HA -0.169 4.182 4.350 0.002 0.000 0.192 185 E C 1.873 178.494 176.600 0.035 0.000 0.984 185 E CA 1.363 57.763 56.400 -0.000 0.000 0.806 185 E CB -0.331 29.351 29.700 -0.029 0.000 0.750 185 E HN 0.803 nan 8.360 nan 0.000 0.458 186 E N 0.567 120.816 120.200 0.083 0.000 2.152 186 E HA -0.129 4.222 4.350 0.002 0.000 0.192 186 E C 2.039 178.770 176.600 0.219 0.000 0.983 186 E CA 0.478 56.948 56.400 0.117 0.000 0.818 186 E CB 0.028 29.784 29.700 0.092 0.000 0.758 186 E HN 0.291 nan 8.360 nan 0.000 0.467 187 E N 1.682 122.051 120.200 0.281 0.000 2.072 187 E HA -0.215 4.136 4.350 0.002 0.000 0.191 187 E C 2.090 178.778 176.600 0.147 0.000 0.985 187 E CA 0.915 57.490 56.400 0.291 0.000 0.801 187 E CB 0.115 29.842 29.700 0.045 0.000 0.750 187 E HN 0.020 nan 8.360 nan 0.000 0.452 188 K N 0.326 120.776 120.400 0.082 0.000 2.057 188 K HA -0.145 4.176 4.320 0.002 0.000 0.207 188 K C 2.317 178.959 176.600 0.069 0.000 1.049 188 K CA 1.459 57.776 56.287 0.050 0.000 0.931 188 K CB -0.230 32.277 32.500 0.012 0.000 0.714 188 K HN 0.007 nan 8.250 nan 0.000 0.440 189 S N 0.714 116.464 115.700 0.082 0.000 2.359 189 S HA -0.165 4.306 4.470 0.002 0.000 0.224 189 S C 1.945 176.626 174.600 0.135 0.000 1.035 189 S CA 1.269 59.541 58.200 0.120 0.000 1.018 189 S CB -0.342 62.939 63.200 0.136 0.000 0.876 189 S HN 0.377 nan 8.310 nan 0.000 0.448 190 L N 1.812 123.117 121.223 0.136 0.000 2.083 190 L HA 0.074 4.415 4.340 0.002 0.000 0.209 190 L C 2.482 179.420 176.870 0.112 0.000 1.083 190 L CA 1.730 56.646 54.840 0.128 0.000 0.752 190 L CB -0.689 41.466 42.059 0.161 0.000 0.899 190 L HN 0.257 nan 8.230 nan 0.000 0.433 191 R N -0.919 119.644 120.500 0.106 0.000 2.092 191 R HA -0.068 4.273 4.340 0.002 0.000 0.231 191 R C 2.198 178.540 176.300 0.071 0.000 1.119 191 R CA 1.068 57.215 56.100 0.079 0.000 0.970 191 R CB -0.845 29.491 30.300 0.061 0.000 0.864 191 R HN 0.558 nan 8.270 nan 0.000 0.440 192 G N 0.622 109.469 108.800 0.080 0.000 2.408 192 G HA2 -0.246 3.714 3.960 0.002 0.000 0.217 192 G HA3 -0.246 3.714 3.960 0.002 0.000 0.217 192 G C 1.524 176.472 174.900 0.081 0.000 1.150 192 G CA 0.741 45.889 45.100 0.080 0.000 0.776 192 G HN 0.398 nan 8.290 nan 0.000 0.542 193 A N 1.191 124.065 122.820 0.090 0.000 1.898 193 A HA 0.307 4.628 4.320 0.002 0.000 0.216 193 A C 2.816 180.437 177.584 0.062 0.000 1.181 193 A CA 2.160 54.243 52.037 0.077 0.000 0.620 193 A CB -0.784 18.265 19.000 0.082 0.000 0.819 193 A HN 0.738 nan 8.150 nan 0.000 0.442 194 A N -0.081 122.777 122.820 0.063 0.000 1.902 194 A HA -0.174 4.147 4.320 0.002 0.000 0.217 194 A C 2.242 179.854 177.584 0.046 0.000 1.181 194 A CA 1.584 53.654 52.037 0.054 0.000 0.623 194 A CB -0.469 18.566 19.000 0.058 0.000 0.818 194 A HN 0.551 nan 8.150 nan 0.000 0.443 195 R N -0.578 119.949 120.500 0.046 0.000 2.096 195 R HA -0.042 4.299 4.340 0.002 0.000 0.235 195 R C 2.401 178.721 176.300 0.035 0.000 1.127 195 R CA 1.108 57.230 56.100 0.037 0.000 0.968 195 R CB -0.429 29.893 30.300 0.036 0.000 0.861 195 R HN 0.510 nan 8.270 nan 0.000 0.440 196 A N 0.834 123.678 122.820 0.041 0.000 1.969 196 A HA -0.176 4.145 4.320 0.002 0.000 0.218 196 A C 2.101 179.705 177.584 0.033 0.000 1.169 196 A CA 0.967 53.026 52.037 0.037 0.000 0.635 196 A CB -0.319 18.706 19.000 0.042 0.000 0.810 196 A HN 0.182 nan 8.150 nan 0.000 0.445 197 Q N 0.232 120.054 119.800 0.037 0.000 2.119 197 Q HA -0.103 4.238 4.340 0.002 0.000 0.201 197 Q C 2.072 178.090 176.000 0.030 0.000 0.972 197 Q CA 1.959 57.784 55.803 0.037 0.000 0.847 197 Q CB -0.354 28.410 28.738 0.044 0.000 0.903 197 Q HN 0.431 nan 8.270 nan 0.000 0.433 198 V N 0.840 120.770 119.914 0.026 0.000 2.307 198 V HA -0.222 3.899 4.120 0.002 0.000 0.245 198 V C 2.495 178.590 176.094 0.002 0.000 1.045 198 V CA 1.970 64.279 62.300 0.015 0.000 1.024 198 V CB -0.500 31.333 31.823 0.016 0.000 0.651 198 V HN 0.304 nan 8.190 nan 0.000 0.449 199 R N 0.642 121.147 120.500 0.007 0.000 2.075 199 R HA -0.122 4.219 4.340 0.002 0.000 0.232 199 R C 2.430 178.727 176.300 -0.005 0.000 1.126 199 R CA 1.977 58.077 56.100 0.000 0.000 0.963 199 R CB -0.674 29.632 30.300 0.010 0.000 0.858 199 R HN 0.712 nan 8.270 nan 0.000 0.435 200 T N -3.693 110.867 114.554 0.010 0.000 3.051 200 T HA 0.164 4.515 4.350 0.002 0.000 0.255 200 T C 1.522 176.242 174.700 0.033 0.000 1.085 200 T CA 0.573 62.686 62.100 0.022 0.000 1.109 200 T CB 0.572 69.462 68.868 0.037 0.000 0.921 200 T HN 0.398 nan 8.240 nan 0.000 0.488 201 G N 1.402 110.216 108.800 0.023 0.000 2.155 201 G HA2 -0.211 3.750 3.960 0.002 0.000 0.257 201 G HA3 -0.211 3.750 3.960 0.002 0.000 0.257 201 G C -0.024 174.915 174.900 0.065 0.000 0.983 201 G CA 0.405 45.527 45.100 0.036 0.000 0.676 201 G HN 0.643 nan 8.290 nan 0.000 0.528 202 L N 0.334 121.593 121.223 0.060 0.000 2.456 202 L HA 0.445 4.786 4.340 0.002 0.000 0.257 202 L C -1.621 175.266 176.870 0.030 0.000 1.162 202 L CA -2.234 52.642 54.840 0.060 0.000 0.808 202 L CB 0.782 42.883 42.059 0.070 0.000 1.136 202 L HN -0.102 nan 8.230 nan 0.000 0.466 203 P HA 0.190 nan 4.420 nan 0.000 0.272 203 P C -0.965 176.325 177.300 -0.017 0.000 1.230 203 P CA -0.314 62.765 63.100 -0.034 0.000 0.788 203 P CB 0.836 32.393 31.700 -0.239 0.000 0.949 207 H N 4.913 123.980 119.070 -0.006 0.000 2.722 207 H HA 0.702 5.259 4.556 0.002 0.000 0.328 207 H C -0.963 174.343 175.328 -0.037 0.000 1.067 207 H CA 0.136 56.193 56.048 0.015 0.000 1.447 207 H CB 0.816 30.702 29.762 0.206 0.000 1.469 207 H HN 0.597 nan 8.280 nan 0.000 0.544 208 L N 7.183 128.135 121.223 -0.451 0.000 2.333 208 L HA 0.410 4.751 4.340 0.002 0.000 0.269 208 L C -2.141 174.530 176.870 -0.331 0.000 1.010 208 L CA -2.402 52.265 54.840 -0.288 0.000 0.818 208 L CB 2.424 44.370 42.059 -0.188 0.000 1.306 208 L HN 0.713 nan 8.230 nan 0.000 0.430 209 P HA 0.064 nan 4.420 nan 0.000 0.268 209 P C 0.771 178.180 177.300 0.180 0.000 1.541 209 P CA -0.133 63.027 63.100 0.101 0.000 1.093 209 P CB 0.914 32.669 31.700 0.092 0.000 1.551 210 G N 2.263 111.085 108.800 0.037 0.000 2.517 210 G HA2 -0.230 3.731 3.960 0.002 0.000 0.222 210 G HA3 -0.230 3.731 3.960 0.002 0.000 0.222 210 G C 0.846 175.620 174.900 -0.209 0.000 1.109 210 G CA 0.114 45.099 45.100 -0.192 0.000 0.746 210 G HN 0.497 nan 8.290 nan 0.000 0.576 211 W N -0.745 120.589 121.300 0.057 0.000 3.256 211 W HA 0.420 5.081 4.660 0.001 0.000 0.269 211 W C 0.113 176.450 176.519 -0.304 0.000 1.310 211 W CA -0.546 56.745 57.345 -0.091 0.000 1.673 211 W CB -0.212 29.181 29.460 -0.113 0.000 1.115 211 W HN 0.019 nan 8.180 nan 0.000 0.686 212 F N 0.032 120.037 119.950 0.092 0.000 2.629 212 F HA 0.487 5.015 4.527 0.002 0.000 0.386 212 F C 1.115 176.850 175.800 -0.108 0.000 1.135 212 F CA -0.866 57.140 58.000 0.010 0.000 1.116 212 F CB 0.603 39.628 39.000 0.043 0.000 1.426 212 F HN -0.517 nan 8.300 nan 0.000 0.501 213 R N 1.708 122.264 120.500 0.093 0.000 2.738 213 R HA 0.326 4.667 4.340 0.002 0.000 0.280 213 R C -0.407 175.982 176.300 0.148 0.000 1.456 213 R CA 0.123 56.145 56.100 -0.131 0.000 1.612 213 R CB -0.003 30.050 30.300 -0.413 0.000 1.286 213 R HN 0.591 nan 8.270 nan 0.000 0.660 214 L N -0.462 120.883 121.223 0.204 0.000 2.607 214 L HA 0.261 4.602 4.340 0.002 0.000 0.228 214 L C 2.062 179.035 176.870 0.173 0.000 1.123 214 L CA 0.191 55.146 54.840 0.191 0.000 0.890 214 L CB -0.058 42.066 42.059 0.109 0.000 1.103 214 L HN 0.214 nan 8.230 nan 0.000 0.468 215 A N 0.171 123.104 122.820 0.189 0.000 1.917 215 A HA -0.256 4.065 4.320 0.002 0.000 0.219 215 A C 2.127 179.669 177.584 -0.071 0.000 1.182 215 A CA 1.669 53.694 52.037 -0.020 0.000 0.633 215 A CB -0.666 18.194 19.000 -0.234 0.000 0.819 215 A HN 0.407 nan 8.150 nan 0.000 0.448 216 H N -1.093 118.032 119.070 0.092 0.000 2.423 216 H HA -0.058 4.499 4.556 0.001 0.000 0.297 216 H C 2.249 177.624 175.328 0.079 0.000 1.075 216 H CA 1.650 57.730 56.048 0.053 0.000 1.342 216 H CB -0.124 29.682 29.762 0.073 0.000 1.395 216 H HN 0.604 nan 8.280 nan 0.000 0.530 217 R N 0.733 121.376 120.500 0.240 0.000 2.092 217 R HA -0.072 4.269 4.340 0.002 0.000 0.231 217 R C 2.134 178.577 176.300 0.239 0.000 1.119 217 R CA 0.909 57.143 56.100 0.223 0.000 0.970 217 R CB -0.076 30.386 30.300 0.270 0.000 0.864 217 R HN 0.009 nan 8.270 nan 0.000 0.440 218 V N 1.436 121.473 119.914 0.205 0.000 2.295 218 V HA -0.239 3.882 4.120 0.002 0.000 0.246 218 V C 2.350 178.503 176.094 0.098 0.000 1.049 218 V CA 1.657 64.048 62.300 0.152 0.000 1.024 218 V CB -0.345 31.487 31.823 0.016 0.000 0.648 218 V HN 0.356 nan 8.190 nan 0.000 0.447 219 L N -0.322 120.931 121.223 0.050 0.000 2.131 219 L HA -0.170 4.171 4.340 0.002 0.000 0.210 219 L C 2.338 179.246 176.870 0.063 0.000 1.092 219 L CA 1.318 56.177 54.840 0.031 0.000 0.759 219 L CB -0.759 41.295 42.059 -0.008 0.000 0.903 219 L HN 0.366 nan 8.230 nan 0.000 0.435 220 D N 0.320 120.775 120.400 0.091 0.000 2.084 220 D HA -0.209 4.432 4.640 0.002 0.000 0.194 220 D C 2.177 178.517 176.300 0.066 0.000 0.990 220 D CA 1.138 55.183 54.000 0.075 0.000 0.826 220 D CB -0.233 40.614 40.800 0.078 0.000 0.971 220 D HN 0.227 nan 8.370 nan 0.000 0.453 221 L N 0.600 121.876 121.223 0.088 0.000 1.989 221 L HA -0.203 4.138 4.340 0.002 0.000 0.211 221 L C 2.318 179.231 176.870 0.071 0.000 1.071 221 L CA 1.183 56.073 54.840 0.083 0.000 0.749 221 L CB -0.202 41.941 42.059 0.140 0.000 0.890 221 L HN -0.106 nan 8.230 nan 0.000 0.431 222 V N 0.161 120.119 119.914 0.074 0.000 2.332 222 V HA -0.342 3.779 4.120 0.002 0.000 0.248 222 V C 2.501 178.622 176.094 0.044 0.000 1.055 222 V CA 2.278 64.612 62.300 0.057 0.000 1.038 222 V CB -0.668 31.183 31.823 0.047 0.000 0.651 222 V HN 0.604 nan 8.190 nan 0.000 0.450 223 E N 0.554 120.778 120.200 0.040 0.000 2.077 223 E HA -0.276 4.075 4.350 0.002 0.000 0.193 223 E C 2.227 178.845 176.600 0.029 0.000 0.989 223 E CA 1.561 57.980 56.400 0.032 0.000 0.800 223 E CB -0.134 29.583 29.700 0.029 0.000 0.746 223 E HN 0.870 nan 8.360 nan 0.000 0.452 224 E N -0.084 120.134 120.200 0.030 0.000 2.268 224 E HA -0.166 4.184 4.350 0.002 0.000 0.195 224 E C 1.430 178.044 176.600 0.024 0.000 0.995 224 E CA 0.736 57.150 56.400 0.024 0.000 0.836 224 E CB -0.026 29.686 29.700 0.020 0.000 0.763 224 E HN 0.170 nan 8.360 nan 0.000 0.491 225 E N 0.446 120.664 120.200 0.030 0.000 2.502 225 E HA 0.017 4.368 4.350 0.002 0.000 0.194 225 E C 1.064 177.681 176.600 0.027 0.000 1.062 225 E CA 0.685 57.103 56.400 0.030 0.000 0.867 225 E CB 0.514 30.237 29.700 0.038 0.000 0.888 225 E HN 0.553 nan 8.360 nan 0.000 0.510 226 G N 0.997 109.813 108.800 0.026 0.000 2.143 226 G HA2 -0.316 3.645 3.960 0.002 0.000 0.249 226 G HA3 -0.316 3.645 3.960 0.002 0.000 0.249 226 G C 0.563 175.481 174.900 0.029 0.000 0.981 226 G CA 0.336 45.451 45.100 0.024 0.000 0.665 226 G HN 0.527 nan 8.290 nan 0.000 0.528 227 A N -0.386 122.455 122.820 0.035 0.000 2.313 227 A HA 0.538 4.858 4.320 0.002 0.000 0.261 227 A C 0.374 177.987 177.584 0.048 0.000 1.090 227 A CA 0.346 52.408 52.037 0.042 0.000 0.807 227 A CB 0.387 19.414 19.000 0.045 0.000 1.055 227 A HN 0.306 nan 8.150 nan 0.000 0.492 228 D N 1.083 121.523 120.400 0.068 0.000 2.393 228 D HA 0.263 4.904 4.640 0.002 0.000 0.232 228 D C 1.106 177.451 176.300 0.075 0.000 1.192 228 D CA 0.009 54.064 54.000 0.092 0.000 0.882 228 D CB 0.368 41.265 40.800 0.161 0.000 1.038 228 D HN 0.434 nan 8.370 nan 0.000 0.499 229 L N 3.263 124.502 121.223 0.027 0.000 2.131 229 L HA -0.103 4.238 4.340 0.002 0.000 0.210 229 L C 2.266 179.091 176.870 -0.075 0.000 1.092 229 L CA 0.770 55.600 54.840 -0.017 0.000 0.759 229 L CB -0.143 41.896 42.059 -0.034 0.000 0.903 229 L HN 0.278 nan 8.230 nan 0.000 0.435 230 R N -0.853 119.581 120.500 -0.111 0.000 2.339 230 R HA -0.042 4.299 4.340 0.002 0.000 0.199 230 R C 0.482 176.499 176.300 -0.472 0.000 1.018 230 R CA 0.555 56.467 56.100 -0.313 0.000 1.036 230 R CB -0.058 30.057 30.300 -0.308 0.000 0.899 230 R HN 0.493 nan 8.270 nan 0.000 0.473 231 H N -0.794 118.328 119.070 0.086 0.000 2.665 231 H HA 0.198 4.755 4.556 0.002 0.000 0.248 231 H C -0.397 174.993 175.328 0.102 0.000 1.175 231 H CA -0.098 56.044 56.048 0.157 0.000 0.952 231 H CB 1.107 30.918 29.762 0.081 0.000 1.883 231 H HN -0.113 nan 8.280 nan 0.000 0.623 232 T N 1.808 116.451 114.554 0.147 0.000 2.794 232 T HA 0.381 4.732 4.350 0.002 0.000 0.280 232 T C 0.279 175.050 174.700 0.118 0.000 0.987 232 T CA -0.428 61.723 62.100 0.085 0.000 0.993 232 T CB 2.334 71.219 68.868 0.028 0.000 0.939 232 T HN -0.087 nan 8.240 nan 0.000 0.449 233 V N 5.007 124.952 119.914 0.052 0.000 2.417 233 V HA 0.434 4.555 4.120 0.002 0.000 0.291 233 V C -0.178 175.885 176.094 -0.052 0.000 1.024 233 V CA -0.860 61.458 62.300 0.031 0.000 0.861 233 V CB 1.451 33.235 31.823 -0.065 0.000 0.985 233 V HN 0.731 nan 8.190 nan 0.000 0.436 234 L N 4.539 125.706 121.223 -0.094 0.000 2.257 234 L HA 0.424 4.765 4.340 0.002 0.000 0.290 234 L C -0.002 176.712 176.870 -0.260 0.000 1.044 234 L CA -0.170 54.563 54.840 -0.178 0.000 0.810 234 L CB 1.022 42.949 42.059 -0.220 0.000 1.193 234 L HN 0.668 nan 8.230 nan 0.000 0.425 235 C N 2.232 121.330 119.300 -0.336 0.000 2.480 235 C HA 0.414 4.875 4.460 0.002 0.000 0.358 235 C C 0.474 175.084 174.990 -0.634 0.000 1.309 235 C CA -0.510 58.155 59.018 -0.588 0.000 2.465 235 C CB 0.041 27.246 27.740 -0.891 0.000 2.379 235 C HN 0.841 nan 8.230 nan 0.000 0.642 239 P HA -0.037 nan 4.420 nan 0.000 0.225 239 P C 0.976 178.151 177.300 -0.207 0.000 1.148 239 P CA 1.545 64.400 63.100 -0.410 0.000 0.779 239 P CB -0.062 30.834 31.700 -1.340 0.000 0.780 240 S N -2.079 113.542 115.700 -0.131 0.000 2.582 240 S HA 0.060 4.531 4.470 0.002 0.000 0.234 240 S C 0.635 175.211 174.600 -0.041 0.000 0.961 240 S CA -0.730 57.412 58.200 -0.096 0.000 0.953 240 S CB -1.567 61.663 63.200 0.051 0.000 0.800 240 S HN 0.343 nan 8.310 nan 0.000 0.471 244 P HA -0.127 nan 4.420 nan 0.000 0.218 244 P C 1.552 178.861 177.300 0.014 0.000 1.148 244 P CA 0.519 63.642 63.100 0.038 0.000 0.822 244 P CB 0.690 32.398 31.700 0.013 0.000 0.784 245 V N -0.767 119.167 119.914 0.033 0.000 2.379 245 V HA -0.234 3.887 4.120 0.002 0.000 0.245 245 V C 2.670 178.817 176.094 0.088 0.000 1.044 245 V CA 1.661 63.981 62.300 0.034 0.000 1.036 245 V CB -1.557 30.292 31.823 0.043 0.000 0.664 245 V HN -0.016 nan 8.190 nan 0.000 0.453 246 Y N 1.360 121.658 120.300 -0.003 0.000 2.097 246 Y HA -0.282 4.269 4.550 0.001 0.000 0.282 246 Y C 2.636 178.511 175.900 -0.041 0.000 1.152 246 Y CA 2.015 60.127 58.100 0.021 0.000 1.136 246 Y CB -0.391 38.066 38.460 -0.005 0.000 0.975 246 Y HN 0.303 nan 8.280 nan 0.000 0.498 247 Q N -0.252 119.492 119.800 -0.094 0.000 2.079 247 Q HA -0.136 4.205 4.340 0.002 0.000 0.200 247 Q C 2.538 178.383 176.000 -0.259 0.000 0.974 247 Q CA 1.351 57.018 55.803 -0.228 0.000 0.840 247 Q CB -0.424 28.303 28.738 -0.018 0.000 0.898 247 Q HN 0.603 nan 8.270 nan 0.000 0.430 248 A N 1.316 124.019 122.820 -0.195 0.000 1.930 248 A HA -0.172 4.149 4.320 0.002 0.000 0.217 248 A C 2.361 179.686 177.584 -0.431 0.000 1.175 248 A CA 1.902 53.731 52.037 -0.347 0.000 0.627 248 A CB -0.930 17.979 19.000 -0.152 0.000 0.815 248 A HN 0.536 nan 8.150 nan 0.000 0.443 249 T N -1.432 113.005 114.554 -0.195 0.000 2.867 249 T HA -0.026 4.325 4.350 0.002 0.000 0.268 249 T C 1.814 176.444 174.700 -0.117 0.000 1.057 249 T CA 1.303 63.351 62.100 -0.086 0.000 1.136 249 T CB -0.524 68.394 68.868 0.085 0.000 0.874 249 T HN 0.287 nan 8.240 nan 0.000 0.466 250 L N 0.981 122.028 121.223 -0.294 0.000 2.056 250 L HA 0.042 4.383 4.340 0.002 0.000 0.207 250 L C 3.335 179.993 176.870 -0.352 0.000 1.078 250 L CA 1.252 55.830 54.840 -0.436 0.000 0.749 250 L CB -0.771 40.893 42.059 -0.659 0.000 0.901 250 L HN 0.374 nan 8.230 nan 0.000 0.433 251 A N -0.471 122.088 122.820 -0.437 0.000 1.933 251 A HA -0.270 4.051 4.320 0.002 0.000 0.218 251 A C 2.207 179.550 177.584 -0.402 0.000 1.175 251 A CA 1.737 53.496 52.037 -0.463 0.000 0.628 251 A CB -0.487 18.114 19.000 -0.664 0.000 0.814 251 A HN 0.391 nan 8.150 nan 0.000 0.444 252 Q N 0.130 119.659 119.800 -0.452 0.000 2.226 252 Q HA -0.071 4.270 4.340 0.002 0.000 0.204 252 Q C 1.965 177.930 176.000 -0.057 0.000 0.975 252 Q CA 1.574 57.305 55.803 -0.119 0.000 0.866 252 Q CB -0.335 28.379 28.738 -0.040 0.000 0.915 252 Q HN 0.664 nan 8.270 nan 0.000 0.440 253 R N -1.702 118.742 120.500 -0.093 0.000 2.235 253 R HA 0.082 4.423 4.340 0.002 0.000 0.213 253 R C 1.050 177.298 176.300 -0.087 0.000 1.059 253 R CA 0.791 56.857 56.100 -0.056 0.000 0.997 253 R CB 0.164 30.445 30.300 -0.030 0.000 0.884 253 R HN 0.457 nan 8.270 nan 0.000 0.462 254 G N -0.582 108.133 108.800 -0.141 0.000 2.255 254 G HA2 -0.218 3.743 3.960 0.002 0.000 0.196 254 G HA3 -0.218 3.743 3.960 0.002 0.000 0.196 254 G C 0.186 174.906 174.900 -0.300 0.000 0.998 254 G CA -0.190 44.795 45.100 -0.192 0.000 0.656 254 G HN 0.488 nan 8.290 nan 0.000 0.490 255 A N 0.080 122.749 122.820 -0.252 0.000 2.366 255 A HA 0.704 5.025 4.320 0.002 0.000 0.249 255 A C -0.058 177.343 177.584 -0.304 0.000 1.084 255 A CA -0.018 51.877 52.037 -0.238 0.000 0.794 255 A CB 0.217 19.114 19.000 -0.171 0.000 1.034 255 A HN 0.593 nan 8.150 nan 0.000 0.491 256 F N -0.065 119.804 119.950 -0.136 0.000 2.384 256 F HA 0.400 4.928 4.527 0.001 0.000 0.338 256 F C 0.386 176.095 175.800 -0.151 0.000 1.103 256 F CA 0.137 58.069 58.000 -0.113 0.000 1.157 256 F CB 1.075 40.012 39.000 -0.105 0.000 1.167 256 F HN 0.268 nan 8.300 nan 0.000 0.529 257 L N 3.235 124.490 121.223 0.055 0.000 2.277 257 L HA 0.324 4.665 4.340 0.002 0.000 0.284 257 L C -0.203 176.598 176.870 -0.114 0.000 1.028 257 L CA -0.369 54.399 54.840 -0.120 0.000 0.835 257 L CB 1.137 43.142 42.059 -0.090 0.000 1.215 257 L HN 0.610 nan 8.230 nan 0.000 0.425 258 E N 3.614 123.666 120.200 -0.247 0.000 2.081 258 E HA 0.251 4.602 4.350 0.002 0.000 0.281 258 E C -1.066 175.318 176.600 -0.360 0.000 0.986 258 E CA -0.665 55.618 56.400 -0.196 0.000 0.796 258 E CB 0.679 30.279 29.700 -0.167 0.000 1.085 258 E HN 0.348 nan 8.360 nan 0.000 0.398 259 F N 4.841 124.732 119.950 -0.100 0.000 2.541 259 F HA 0.148 4.676 4.527 0.002 0.000 0.351 259 F C 0.209 175.910 175.800 -0.166 0.000 1.209 259 F CA -0.731 57.192 58.000 -0.129 0.000 1.277 259 F CB -0.012 38.919 39.000 -0.114 0.000 1.632 259 F HN 0.423 nan 8.300 nan 0.000 0.619 266 F N 1.394 121.271 119.950 -0.122 0.000 2.440 266 F HA 0.517 5.045 4.527 0.001 0.000 0.323 266 F C 0.560 176.222 175.800 -0.230 0.000 1.192 266 F CA -0.881 56.962 58.000 -0.261 0.000 1.252 266 F CB 0.155 38.812 39.000 -0.572 0.000 1.214 266 F HN -0.108 nan 8.300 nan 0.000 0.578 267 F N 1.826 121.701 119.950 -0.125 0.000 2.388 267 F HA 0.411 4.939 4.527 0.002 0.000 0.358 267 F C -1.224 174.442 175.800 -0.225 0.000 1.122 267 F CA -1.461 56.465 58.000 -0.124 0.000 1.056 267 F CB 0.188 39.154 39.000 -0.057 0.000 1.155 267 F HN 0.230 nan 8.300 nan 0.000 0.461 268 Y N 6.301 126.204 120.300 -0.661 0.000 2.627 268 Y HA 0.376 4.928 4.550 0.002 0.000 0.347 268 Y C 1.307 176.717 175.900 -0.816 0.000 1.099 268 Y CA 0.056 57.833 58.100 -0.538 0.000 1.408 268 Y CB 0.566 38.809 38.460 -0.361 0.000 1.247 268 Y HN 0.812 nan 8.280 nan 0.000 0.506 269 A N 2.007 124.547 122.820 -0.467 0.000 1.940 269 A HA -0.240 4.081 4.320 0.002 0.000 0.219 269 A C 2.111 179.630 177.584 -0.109 0.000 1.176 269 A CA 1.979 53.869 52.037 -0.245 0.000 0.631 269 A CB -0.362 18.664 19.000 0.043 0.000 0.814 269 A HN 0.804 nan 8.150 nan 0.000 0.446 270 D N -0.840 119.558 120.400 -0.004 0.000 2.263 270 D HA -0.204 4.437 4.640 0.002 0.000 0.208 270 D C 1.563 177.856 176.300 -0.012 0.000 0.971 270 D CA 1.509 55.534 54.000 0.042 0.000 0.867 270 D CB -0.367 40.538 40.800 0.175 0.000 0.929 270 D HN 0.665 nan 8.370 nan 0.000 0.492 271 Q N -0.960 118.785 119.800 -0.091 0.000 2.245 271 Q HA 0.277 4.618 4.340 0.002 0.000 0.236 271 Q C 0.940 176.818 176.000 -0.203 0.000 0.842 271 Q CA 0.353 56.075 55.803 -0.135 0.000 0.945 271 Q CB 1.253 29.865 28.738 -0.209 0.000 1.122 271 Q HN 0.379 nan 8.270 nan 0.000 0.506 272 G N 1.646 110.263 108.800 -0.305 0.000 2.221 272 G HA2 -0.238 3.723 3.960 0.002 0.000 0.265 272 G HA3 -0.238 3.723 3.960 0.002 0.000 0.265 272 G C 0.045 174.786 174.900 -0.264 0.000 1.041 272 G CA 0.469 45.442 45.100 -0.213 0.000 0.807 272 G HN 0.359 nan 8.290 nan 0.000 0.502 273 V N -3.380 116.176 119.914 -0.596 0.000 2.864 273 V HA 0.927 5.048 4.120 0.002 0.000 0.314 273 V C -0.349 175.506 176.094 -0.398 0.000 1.073 273 V CA -1.278 60.618 62.300 -0.672 0.000 0.956 273 V CB 2.141 32.979 31.823 -1.641 0.000 1.023 273 V HN 0.521 nan 8.190 nan 0.000 0.435 274 Q N 1.968 121.815 119.800 0.080 0.000 2.316 274 Q HA 0.558 4.899 4.340 0.002 0.000 0.264 274 Q C -0.901 175.487 176.000 0.645 0.000 0.987 274 Q CA -0.203 55.843 55.803 0.404 0.000 0.852 274 Q CB 1.568 30.555 28.738 0.414 0.000 1.287 274 Q HN 1.039 nan 8.270 nan 0.000 0.448 275 C N 6.800 126.407 119.300 0.511 0.000 2.593 275 C HA 0.481 4.942 4.460 0.002 0.000 0.409 275 C C -1.759 173.366 174.990 0.225 0.000 1.304 275 C CA -0.820 58.458 59.018 0.433 0.000 2.007 275 C CB -0.247 27.631 27.740 0.231 0.000 2.614 275 C HN 0.755 nan 8.230 nan 0.000 0.585 276 P HA 0.169 nan 4.420 nan 0.000 0.274 276 P C -0.320 176.954 177.300 -0.042 0.000 1.256 276 P CA 0.043 63.154 63.100 0.018 0.000 0.795 276 P CB 0.582 32.214 31.700 -0.114 0.000 1.038 277 S N -0.332 115.324 115.700 -0.072 0.000 2.632 277 S HA 0.148 4.618 4.470 0.002 0.000 0.267 277 S C 0.808 175.387 174.600 -0.035 0.000 1.276 277 S CA -0.393 57.786 58.200 -0.034 0.000 0.998 277 S CB 0.245 63.441 63.200 -0.006 0.000 0.953 277 S HN 0.325 nan 8.310 nan 0.000 0.547 278 D N 0.567 120.995 120.400 0.045 0.000 2.219 278 D HA -0.046 4.595 4.640 0.002 0.000 0.205 278 D C 1.131 177.520 176.300 0.147 0.000 0.970 278 D CA 0.977 55.062 54.000 0.143 0.000 0.851 278 D CB -0.306 40.682 40.800 0.314 0.000 0.943 278 D HN 0.589 nan 8.370 nan 0.000 0.488 279 D N 0.726 121.180 120.400 0.090 0.000 2.117 279 D HA -0.095 4.546 4.640 0.002 0.000 0.198 279 D C 1.896 178.198 176.300 0.004 0.000 0.982 279 D CA 0.715 54.765 54.000 0.083 0.000 0.828 279 D CB 0.012 40.899 40.800 0.144 0.000 0.967 279 D HN 0.325 nan 8.370 nan 0.000 0.464 280 E N -0.155 120.011 120.200 -0.056 0.000 2.077 280 E HA -0.110 4.241 4.350 0.002 0.000 0.193 280 E C 2.230 178.736 176.600 -0.158 0.000 0.989 280 E CA 0.586 56.896 56.400 -0.150 0.000 0.800 280 E CB 0.154 29.590 29.700 -0.441 0.000 0.746 280 E HN 0.086 nan 8.360 nan 0.000 0.452 281 V N 1.310 121.131 119.914 -0.156 0.000 2.358 281 V HA -0.256 3.864 4.120 0.002 0.000 0.246 281 V C 2.305 178.304 176.094 -0.159 0.000 1.047 281 V CA 1.756 63.987 62.300 -0.116 0.000 1.035 281 V CB -0.648 31.126 31.823 -0.082 0.000 0.658 281 V HN 0.317 nan 8.190 nan 0.000 0.452 282 A N -0.181 122.560 122.820 -0.131 0.000 1.908 282 A HA -0.247 4.074 4.320 0.002 0.000 0.218 282 A C 2.386 179.760 177.584 -0.349 0.000 1.181 282 A CA 1.893 53.707 52.037 -0.371 0.000 0.627 282 A CB -0.528 17.912 19.000 -0.935 0.000 0.818 282 A HN 0.479 nan 8.150 nan 0.000 0.445 283 R N -0.748 119.631 120.500 -0.203 0.000 2.091 283 R HA -0.128 4.213 4.340 0.002 0.000 0.238 283 R C 2.492 178.790 176.300 -0.004 0.000 1.136 283 R CA 1.272 57.371 56.100 -0.002 0.000 0.959 283 R CB -0.450 29.905 30.300 0.091 0.000 0.856 283 R HN 0.535 nan 8.270 nan 0.000 0.437 284 A N 1.046 123.854 122.820 -0.020 0.000 1.902 284 A HA -0.136 4.185 4.320 0.002 0.000 0.217 284 A C 2.119 179.653 177.584 -0.083 0.000 1.181 284 A CA 1.168 53.211 52.037 0.009 0.000 0.623 284 A CB -0.434 18.619 19.000 0.089 0.000 0.818 284 A HN 0.195 nan 8.150 nan 0.000 0.443 285 I N -0.959 119.458 120.570 -0.256 0.000 2.226 285 I HA -0.235 3.936 4.170 0.002 0.000 0.245 285 I C 2.296 178.354 176.117 -0.098 0.000 1.100 285 I CA 0.891 62.032 61.300 -0.264 0.000 1.374 285 I CB -0.312 37.485 38.000 -0.338 0.000 1.057 285 I HN 0.234 nan 8.210 nan 0.000 0.413 286 L N 0.831 122.008 121.223 -0.077 0.000 2.042 286 L HA -0.147 4.194 4.340 0.002 0.000 0.210 286 L C 2.581 179.480 176.870 0.047 0.000 1.076 286 L CA 2.187 57.017 54.840 -0.017 0.000 0.749 286 L CB -1.415 40.654 42.059 0.017 0.000 0.893 286 L HN 0.233 nan 8.230 nan 0.000 0.432 287 G N -1.059 107.790 108.800 0.081 0.000 2.418 287 G HA2 -0.227 3.734 3.960 0.002 0.000 0.217 287 G HA3 -0.227 3.734 3.960 0.002 0.000 0.217 287 G C 1.672 176.724 174.900 0.254 0.000 1.158 287 G CA 0.859 46.061 45.100 0.171 0.000 0.771 287 G HN 0.347 nan 8.290 nan 0.000 0.545 288 L N 0.545 121.878 121.223 0.184 0.000 2.093 288 L HA -0.004 4.337 4.340 0.002 0.000 0.208 288 L C 3.376 180.396 176.870 0.249 0.000 1.085 288 L CA 0.939 55.941 54.840 0.270 0.000 0.755 288 L CB -0.311 41.878 42.059 0.217 0.000 0.904 288 L HN 0.306 nan 8.230 nan 0.000 0.435 289 A N -0.345 122.536 122.820 0.100 0.000 1.898 289 A HA -0.210 4.111 4.320 0.002 0.000 0.216 289 A C 1.925 179.541 177.584 0.053 0.000 1.181 289 A CA 1.719 53.739 52.037 -0.027 0.000 0.620 289 A CB -0.477 18.430 19.000 -0.155 0.000 0.819 289 A HN 0.320 nan 8.150 nan 0.000 0.442 290 D N -0.597 119.849 120.400 0.077 0.000 2.182 290 D HA -0.132 4.509 4.640 0.002 0.000 0.201 290 D C 0.736 176.972 176.300 -0.106 0.000 0.986 290 D CA 1.283 55.291 54.000 0.014 0.000 0.847 290 D CB -0.327 40.480 40.800 0.011 0.000 0.942 290 D HN 0.665 nan 8.370 nan 0.000 0.467 291 H N -1.305 117.783 119.070 0.029 0.000 2.537 291 H HA 0.374 4.931 4.556 0.002 0.000 0.295 291 H C 1.255 176.368 175.328 -0.358 0.000 1.054 291 H CA 0.408 56.423 56.048 -0.056 0.000 1.156 291 H CB 0.354 30.179 29.762 0.104 0.000 1.468 291 H HN 0.110 nan 8.280 nan 0.000 0.551 292 G N 0.173 108.893 108.800 -0.133 0.000 2.147 292 G HA2 -0.347 3.614 3.960 0.002 0.000 0.244 292 G HA3 -0.347 3.614 3.960 0.002 0.000 0.244 292 G C 0.036 174.766 174.900 -0.282 0.000 1.005 292 G CA 0.194 45.189 45.100 -0.175 0.000 0.713 292 G HN 0.464 nan 8.290 nan 0.000 0.515 293 Y N -0.840 119.576 120.300 0.194 0.000 2.658 293 Y HA 0.459 5.010 4.550 0.002 0.000 0.276 293 Y C 2.087 178.036 175.900 0.081 0.000 1.167 293 Y CA -0.188 57.979 58.100 0.111 0.000 1.230 293 Y CB 0.071 38.574 38.460 0.072 0.000 1.144 293 Y HN 0.259 nan 8.280 nan 0.000 0.529 294 L N 1.402 122.700 121.223 0.125 0.000 2.081 294 L HA -0.239 4.102 4.340 0.002 0.000 0.212 294 L C 1.773 178.705 176.870 0.104 0.000 1.080 294 L CA 2.220 57.056 54.840 -0.006 0.000 0.754 294 L CB -0.476 41.359 42.059 -0.373 0.000 0.893 294 L HN 0.359 nan 8.230 nan 0.000 0.433 295 D N -2.229 118.269 120.400 0.163 0.000 2.371 295 D HA -0.117 4.524 4.640 0.002 0.000 0.234 295 D C 1.479 177.867 176.300 0.147 0.000 1.049 295 D CA 0.466 54.563 54.000 0.162 0.000 0.907 295 D CB -0.184 40.706 40.800 0.149 0.000 0.891 295 D HN 0.264 nan 8.370 nan 0.000 0.531 296 R N -0.071 120.504 120.500 0.126 0.000 2.437 296 R HA 0.327 4.668 4.340 0.002 0.000 0.257 296 R C 0.253 176.711 176.300 0.264 0.000 0.927 296 R CA -0.277 55.846 56.100 0.037 0.000 1.078 296 R CB 0.568 30.825 30.300 -0.072 0.000 1.161 296 R HN 0.305 nan 8.270 nan 0.000 0.529 297 I N 2.386 123.111 120.570 0.258 0.000 2.371 297 I HA 0.237 4.408 4.170 0.002 0.000 0.290 297 I C 0.008 176.267 176.117 0.237 0.000 1.028 297 I CA -0.232 61.229 61.300 0.269 0.000 1.345 297 I CB 0.819 38.939 38.000 0.201 0.000 1.407 297 I HN -0.270 nan 8.210 nan 0.000 0.501 298 L N 7.057 128.416 121.223 0.227 0.000 2.341 298 L HA 0.667 5.008 4.340 0.002 0.000 0.267 298 L C -0.718 176.236 176.870 0.140 0.000 1.009 298 L CA -0.785 54.126 54.840 0.119 0.000 0.819 298 L CB 2.180 44.250 42.059 0.018 0.000 1.323 298 L HN 0.438 nan 8.230 nan 0.000 0.425 299 L N 1.030 122.297 121.223 0.073 0.000 2.401 299 L HA 0.788 5.129 4.340 0.002 0.000 0.266 299 L C -0.347 176.504 176.870 -0.031 0.000 0.991 299 L CA -0.292 54.567 54.840 0.031 0.000 0.818 299 L CB 2.089 44.173 42.059 0.042 0.000 1.321 299 L HN 0.613 nan 8.230 nan 0.000 0.413 300 S N -1.398 114.241 115.700 -0.102 0.000 2.655 300 S HA 0.391 4.862 4.470 0.002 0.000 0.266 300 S C -0.473 174.015 174.600 -0.186 0.000 1.149 300 S CA -0.455 57.683 58.200 -0.103 0.000 0.818 300 S CB 1.009 64.237 63.200 0.048 0.000 1.130 300 S HN 0.772 nan 8.310 nan 0.000 0.476 301 H N 0.639 119.735 119.070 0.044 0.000 2.604 301 H HA 0.361 4.918 4.556 0.001 0.000 0.273 301 H C 0.076 175.453 175.328 0.081 0.000 0.971 301 H CA 0.620 56.686 56.048 0.030 0.000 1.249 301 H CB 0.149 29.920 29.762 0.015 0.000 1.449 301 H HN 0.603 nan 8.280 nan 0.000 0.512 302 D N 0.617 121.195 120.400 0.297 0.000 2.723 302 D HA -0.166 4.475 4.640 0.002 0.000 0.236 302 D C -0.821 175.782 176.300 0.504 0.000 1.138 302 D CA 0.161 54.397 54.000 0.394 0.000 0.676 302 D CB -1.464 39.471 40.800 0.225 0.000 1.069 302 D HN 0.091 nan 8.370 nan 0.000 0.430 303 V N 1.489 121.626 119.914 0.371 0.000 2.509 303 V HA 0.104 4.225 4.120 0.002 0.000 0.297 303 V C 1.381 177.757 176.094 0.469 0.000 1.014 303 V CA 1.416 63.857 62.300 0.234 0.000 1.127 303 V CB -0.103 31.663 31.823 -0.095 0.000 0.925 303 V HN 0.393 nan 8.190 nan 0.000 0.480 304 F N 4.389 124.450 119.950 0.185 0.000 3.031 304 F HA 0.582 5.109 4.527 0.001 0.000 0.365 304 F C -0.213 175.623 175.800 0.059 0.000 1.128 304 F CA -0.483 57.593 58.000 0.127 0.000 1.068 304 F CB 0.193 39.228 39.000 0.059 0.000 1.280 304 F HN 0.264 nan 8.300 nan 0.000 0.529 305 V N -1.465 118.162 119.914 -0.477 0.000 3.049 305 V HA 0.532 4.653 4.120 0.002 0.000 0.309 305 V C 0.026 175.958 176.094 -0.270 0.000 1.148 305 V CA -1.590 60.448 62.300 -0.436 0.000 0.990 305 V CB 1.623 33.034 31.823 -0.687 0.000 1.039 305 V HN 0.167 nan 8.190 nan 0.000 0.430 310 T N -1.765 112.762 114.554 -0.045 0.000 2.803 310 T HA -0.247 4.104 4.350 0.002 0.000 0.269 310 T C 1.652 176.318 174.700 -0.057 0.000 1.052 310 T CA 1.720 63.808 62.100 -0.021 0.000 1.136 310 T CB -0.165 68.710 68.868 0.011 0.000 0.864 310 T HN 0.649 nan 8.240 nan 0.000 0.467 311 R N 0.708 121.126 120.500 -0.135 0.000 2.159 311 R HA -0.060 4.281 4.340 0.002 0.000 0.237 311 R C 0.692 176.745 176.300 -0.412 0.000 1.131 311 R CA 1.264 57.180 56.100 -0.306 0.000 0.982 311 R CB -0.970 29.045 30.300 -0.475 0.000 0.868 311 R HN 0.622 nan 8.270 nan 0.000 0.453 312 Y N -0.909 119.384 120.300 -0.012 0.000 2.720 312 Y HA 0.379 4.930 4.550 0.002 0.000 0.277 312 Y C 1.238 177.125 175.900 -0.023 0.000 1.144 312 Y CA -0.253 57.837 58.100 -0.018 0.000 1.221 312 Y CB 0.723 39.156 38.460 -0.045 0.000 1.163 312 Y HN 0.281 nan 8.280 nan 0.000 0.537 313 G N -0.625 108.219 108.800 0.073 0.000 2.176 313 G HA2 -0.247 3.714 3.960 0.002 0.000 0.253 313 G HA3 -0.247 3.714 3.960 0.002 0.000 0.253 313 G C 0.795 175.716 174.900 0.034 0.000 0.979 313 G CA -0.034 45.097 45.100 0.051 0.000 0.641 313 G HN 0.772 nan 8.290 nan 0.000 0.530 314 G N -0.703 108.114 108.800 0.029 0.000 2.563 314 G HA2 0.484 4.445 3.960 0.002 0.000 0.283 314 G HA3 0.484 4.445 3.960 0.002 0.000 0.283 314 G C 0.688 175.553 174.900 -0.058 0.000 1.309 314 G CA 0.217 45.310 45.100 -0.011 0.000 1.022 314 G HN 0.326 nan 8.290 nan 0.000 0.501 315 N N -0.501 118.113 118.700 -0.144 0.000 2.416 315 N HA 0.251 4.992 4.740 0.002 0.000 0.177 315 N C 1.296 176.770 175.510 -0.061 0.000 1.036 315 N CA 0.563 53.524 53.050 -0.149 0.000 0.901 315 N CB 0.196 38.362 38.487 -0.534 0.000 0.976 315 N HN 0.939 nan 8.380 nan 0.000 0.444 316 G N 0.757 109.433 108.800 -0.206 0.000 2.642 316 G HA2 -0.327 3.634 3.960 0.002 0.000 0.231 316 G HA3 -0.327 3.634 3.960 0.002 0.000 0.231 316 G C -0.301 174.248 174.900 -0.586 0.000 1.338 316 G CA -0.130 44.784 45.100 -0.310 0.000 0.883 316 G HN 0.314 nan 8.290 nan 0.000 0.570 317 Y N 0.381 120.548 120.300 -0.223 0.000 2.457 317 Y HA 0.508 5.059 4.550 0.001 0.000 0.263 317 Y C 2.412 178.248 175.900 -0.106 0.000 1.164 317 Y CA 1.105 58.961 58.100 -0.407 0.000 1.274 317 Y CB 0.360 38.689 38.460 -0.219 0.000 1.097 317 Y HN 0.819 nan 8.280 nan 0.000 0.523 318 A N -1.392 121.579 122.820 0.252 0.000 2.390 318 A HA 0.117 4.438 4.320 0.002 0.000 0.232 318 A C 1.436 179.289 177.584 0.449 0.000 1.233 318 A CA -0.301 51.986 52.037 0.416 0.000 0.907 318 A CB -0.728 18.464 19.000 0.319 0.000 0.967 318 A HN 0.436 nan 8.150 nan 0.000 0.512 319 F N 0.505 120.700 119.950 0.409 0.000 2.075 319 F HA -0.170 4.358 4.527 0.002 0.000 0.297 319 F C 2.132 178.186 175.800 0.423 0.000 1.113 319 F CA 2.291 60.567 58.000 0.460 0.000 1.218 319 F CB -0.224 39.023 39.000 0.411 0.000 0.984 319 F HN 0.049 nan 8.300 nan 0.000 0.472 320 V N 0.100 120.339 119.914 0.541 0.000 2.252 320 V HA -0.407 3.714 4.120 0.002 0.000 0.249 320 V C 2.333 178.551 176.094 0.208 0.000 1.056 320 V CA 2.616 65.024 62.300 0.179 0.000 1.022 320 V CB -1.201 30.581 31.823 -0.068 0.000 0.641 320 V HN 0.474 nan 8.190 nan 0.000 0.445 321 T N -0.509 114.223 114.554 0.296 0.000 2.737 321 T HA -0.180 4.171 4.350 0.002 0.000 0.265 321 T C 1.893 176.631 174.700 0.063 0.000 1.038 321 T CA 1.496 63.753 62.100 0.261 0.000 1.144 321 T CB -0.207 68.883 68.868 0.371 0.000 0.866 321 T HN 0.476 nan 8.240 nan 0.000 0.434 322 K N -0.201 120.180 120.400 -0.032 0.000 2.167 322 K HA -0.010 4.310 4.320 0.002 0.000 0.203 322 K C 2.018 178.280 176.600 -0.564 0.000 1.052 322 K CA 0.934 57.041 56.287 -0.301 0.000 0.956 322 K CB 0.008 32.273 32.500 -0.392 0.000 0.735 322 K HN 0.477 nan 8.250 nan 0.000 0.451 323 H N -2.149 116.771 119.070 -0.250 0.000 2.800 323 H HA 0.069 4.626 4.556 0.001 0.000 0.257 323 H C 1.425 176.586 175.328 -0.278 0.000 0.967 323 H CA 0.132 55.956 56.048 -0.374 0.000 1.192 323 H CB 0.152 29.455 29.762 -0.765 0.000 1.441 323 H HN 0.046 nan 8.280 nan 0.000 0.461 324 F N 2.132 121.905 119.950 -0.296 0.000 2.270 324 F HA 0.037 4.565 4.527 0.002 0.000 0.295 324 F C 2.117 177.865 175.800 -0.087 0.000 1.087 324 F CA 0.567 58.474 58.000 -0.154 0.000 1.365 324 F CB -0.354 38.587 39.000 -0.099 0.000 1.056 324 F HN -0.079 nan 8.300 nan 0.000 0.506 325 L N 0.481 121.661 121.223 -0.072 0.000 2.012 325 L HA -0.170 4.171 4.340 0.002 0.000 0.210 325 L C -0.440 176.322 176.870 -0.179 0.000 1.073 325 L CA 1.464 56.227 54.840 -0.128 0.000 0.748 325 L CB -2.250 39.806 42.059 -0.005 0.000 0.891 325 L HN 0.089 nan 8.230 nan 0.000 0.431 326 P HA -0.167 nan 4.420 nan 0.000 0.218 326 P C 1.544 178.772 177.300 -0.121 0.000 1.149 326 P CA 1.238 64.276 63.100 -0.102 0.000 0.817 326 P CB -0.079 31.578 31.700 -0.070 0.000 0.785 327 R N -0.106 120.280 120.500 -0.191 0.000 2.075 327 R HA -0.061 4.280 4.340 0.002 0.000 0.232 327 R C 2.126 178.299 176.300 -0.212 0.000 1.126 327 R CA 1.155 57.149 56.100 -0.176 0.000 0.963 327 R CB -0.849 29.310 30.300 -0.235 0.000 0.858 327 R HN 0.160 nan 8.270 nan 0.000 0.435 328 L N 0.292 121.233 121.223 -0.470 0.000 2.083 328 L HA -0.168 4.173 4.340 0.002 0.000 0.209 328 L C 2.880 179.667 176.870 -0.139 0.000 1.083 328 L CA 1.409 56.021 54.840 -0.380 0.000 0.752 328 L CB -0.475 41.320 42.059 -0.440 0.000 0.899 328 L HN 0.277 nan 8.230 nan 0.000 0.433 329 R N 0.459 120.886 120.500 -0.121 0.000 2.073 329 R HA -0.156 4.185 4.340 0.002 0.000 0.234 329 R C 2.456 178.733 176.300 -0.038 0.000 1.134 329 R CA 1.371 57.431 56.100 -0.066 0.000 0.952 329 R CB -0.092 30.171 30.300 -0.062 0.000 0.850 329 R HN 0.270 nan 8.270 nan 0.000 0.433 330 R N -0.880 119.601 120.500 -0.031 0.000 2.127 330 R HA -0.150 4.191 4.340 0.002 0.000 0.238 330 R C 1.822 178.078 176.300 -0.073 0.000 1.134 330 R CA 1.608 57.682 56.100 -0.043 0.000 0.975 330 R CB -0.351 29.926 30.300 -0.039 0.000 0.865 330 R HN 0.448 nan 8.270 nan 0.000 0.447 331 H N -1.553 117.454 119.070 -0.105 0.000 2.555 331 H HA 0.081 4.638 4.556 0.002 0.000 0.269 331 H C 1.275 176.559 175.328 -0.073 0.000 0.988 331 H CA 1.116 57.111 56.048 -0.089 0.000 1.178 331 H CB 0.651 30.344 29.762 -0.115 0.000 1.373 331 H HN 0.508 nan 8.280 nan 0.000 0.588 332 G N -0.693 108.116 108.800 0.016 0.000 2.260 332 G HA2 -0.192 3.769 3.960 0.002 0.000 0.179 332 G HA3 -0.192 3.769 3.960 0.002 0.000 0.179 332 G C 0.048 174.937 174.900 -0.019 0.000 1.002 332 G CA -0.300 44.796 45.100 -0.007 0.000 0.677 332 G HN 0.171 nan 8.290 nan 0.000 0.486 333 L N 2.271 123.474 121.223 -0.032 0.000 2.397 333 L HA 0.463 4.804 4.340 0.002 0.000 0.271 333 L C 0.732 177.578 176.870 -0.039 0.000 1.148 333 L CA -0.411 54.400 54.840 -0.048 0.000 0.825 333 L CB 0.612 42.625 42.059 -0.077 0.000 1.117 333 L HN 0.450 nan 8.230 nan 0.000 0.456 334 D N 0.110 120.493 120.400 -0.029 0.000 2.466 334 D HA 0.072 4.713 4.640 0.002 0.000 0.262 334 D C 0.425 176.715 176.300 -0.016 0.000 1.177 334 D CA -0.623 53.366 54.000 -0.019 0.000 1.035 334 D CB 0.655 41.450 40.800 -0.007 0.000 1.105 334 D HN 0.354 nan 8.370 nan 0.000 0.551 335 D N -0.319 120.076 120.400 -0.008 0.000 2.149 335 D HA -0.174 4.467 4.640 0.002 0.000 0.198 335 D C 1.902 178.207 176.300 0.009 0.000 0.990 335 D CA 1.780 55.780 54.000 -0.000 0.000 0.839 335 D CB -0.307 40.495 40.800 0.003 0.000 0.948 335 D HN 0.548 nan 8.370 nan 0.000 0.460 336 A N 1.220 124.047 122.820 0.012 0.000 1.930 336 A HA 0.001 4.322 4.320 0.002 0.000 0.217 336 A C 2.353 179.949 177.584 0.020 0.000 1.175 336 A CA 1.837 53.888 52.037 0.023 0.000 0.627 336 A CB -0.459 18.560 19.000 0.031 0.000 0.815 336 A HN 0.243 nan 8.150 nan 0.000 0.443 337 A N -0.193 122.629 122.820 0.002 0.000 1.930 337 A HA 0.032 4.352 4.320 0.002 0.000 0.217 337 A C 2.105 179.681 177.584 -0.013 0.000 1.175 337 A CA 1.321 53.346 52.037 -0.020 0.000 0.627 337 A CB -0.515 18.453 19.000 -0.055 0.000 0.815 337 A HN 0.469 nan 8.150 nan 0.000 0.443 338 L N -0.844 120.374 121.223 -0.009 0.000 2.093 338 L HA -0.159 4.182 4.340 0.002 0.000 0.208 338 L C 2.594 179.474 176.870 0.016 0.000 1.085 338 L CA 1.663 56.503 54.840 0.000 0.000 0.755 338 L CB -0.476 41.585 42.059 0.003 0.000 0.904 338 L HN 0.504 nan 8.230 nan 0.000 0.435 339 E N 0.322 120.537 120.200 0.025 0.000 2.072 339 E HA -0.167 4.184 4.350 0.002 0.000 0.191 339 E C 1.995 178.613 176.600 0.030 0.000 0.985 339 E CA 1.834 58.255 56.400 0.034 0.000 0.801 339 E CB -0.121 29.603 29.700 0.040 0.000 0.750 339 E HN 0.225 nan 8.360 nan 0.000 0.452 340 T N 1.122 115.696 114.554 0.034 0.000 2.746 340 T HA -0.064 4.287 4.350 0.002 0.000 0.267 340 T C 0.928 175.655 174.700 0.045 0.000 1.039 340 T CA 0.914 63.043 62.100 0.048 0.000 1.142 340 T CB -0.191 68.708 68.868 0.051 0.000 0.866 340 T HN 0.058 nan 8.240 nan 0.000 0.444 344 T N 1.431 116.018 114.554 0.055 0.000 2.708 344 T HA -0.153 4.198 4.350 0.002 0.000 0.266 344 T C 1.577 176.338 174.700 0.100 0.000 1.037 344 T CA 2.176 64.323 62.100 0.078 0.000 1.146 344 T CB -0.316 68.602 68.868 0.082 0.000 0.865 344 T HN 0.398 nan 8.240 nan 0.000 0.435 345 N N 1.469 120.228 118.700 0.100 0.000 2.120 345 N HA -0.028 4.713 4.740 0.002 0.000 0.188 345 N C -0.952 174.575 175.510 0.027 0.000 1.024 345 N CA 1.061 54.190 53.050 0.130 0.000 0.852 345 N CB -1.430 37.147 38.487 0.150 0.000 1.003 345 N HN 0.318 nan 8.380 nan 0.000 0.424 346 P HA -0.092 nan 4.420 nan 0.000 0.217 346 P C 1.439 178.829 177.300 0.150 0.000 1.150 346 P CA 1.149 64.267 63.100 0.031 0.000 0.832 346 P CB 0.093 31.842 31.700 0.081 0.000 0.787 347 R N -0.075 120.511 120.500 0.143 0.000 2.092 347 R HA -0.065 4.275 4.340 0.002 0.000 0.231 347 R C 2.221 178.641 176.300 0.200 0.000 1.119 347 R CA 1.229 57.436 56.100 0.179 0.000 0.970 347 R CB -0.170 30.200 30.300 0.116 0.000 0.864 347 R HN 0.072 nan 8.270 nan 0.000 0.440 348 R N -0.260 120.346 120.500 0.176 0.000 2.120 348 R HA -0.086 4.255 4.340 0.002 0.000 0.234 348 R C 2.203 178.679 176.300 0.294 0.000 1.123 348 R CA 1.312 57.568 56.100 0.260 0.000 0.975 348 R CB -0.200 30.305 30.300 0.342 0.000 0.866 348 R HN 0.108 nan 8.270 nan 0.000 0.446 349 V N 0.247 120.128 119.914 -0.056 0.000 2.343 349 V HA -0.231 3.890 4.120 0.002 0.000 0.247 349 V C 1.621 177.642 176.094 -0.121 0.000 1.051 349 V CA 1.807 63.877 62.300 -0.385 0.000 1.036 349 V CB -0.371 30.894 31.823 -0.929 0.000 0.654 349 V HN 0.200 nan 8.190 nan 0.000 0.451 350 F N -1.112 118.878 119.950 0.067 0.000 2.754 350 F HA 0.273 4.801 4.527 0.001 0.000 0.297 350 F C 0.778 176.580 175.800 0.004 0.000 1.122 350 F CA 0.185 58.199 58.000 0.023 0.000 1.400 350 F CB 0.385 39.374 39.000 -0.019 0.000 1.117 350 F HN 0.097 nan 8.300 nan 0.000 0.587 351 D N -0.064 120.482 120.400 0.243 0.000 2.473 351 D HA 0.395 5.036 4.640 0.002 0.000 0.253 351 D C 0.637 177.076 176.300 0.231 0.000 1.233 351 D CA -0.111 53.983 54.000 0.157 0.000 0.908 351 D CB 1.830 42.707 40.800 0.128 0.000 1.170 351 D HN 0.044 nan 8.370 nan 0.000 0.558 352 A N 2.481 125.408 122.820 0.177 0.000 2.119 352 A HA -0.090 4.231 4.320 0.002 0.000 0.217 352 A C 1.909 179.593 177.584 0.167 0.000 1.153 352 A CA 1.474 53.681 52.037 0.285 0.000 0.692 352 A CB -0.212 18.926 19.000 0.230 0.000 0.799 352 A HN 0.531 nan 8.150 nan 0.000 0.458 353 S N -0.328 115.437 115.700 0.107 0.000 2.515 353 S HA 0.083 4.554 4.470 0.002 0.000 0.231 353 S C 0.672 175.311 174.600 0.065 0.000 0.987 353 S CA -0.061 58.181 58.200 0.071 0.000 0.936 353 S CB -0.431 62.798 63.200 0.048 0.000 0.766 353 S HN 0.269 nan 8.310 nan 0.000 0.528 354 I N 4.327 124.949 120.570 0.088 0.000 2.505 354 I HA 0.148 4.319 4.170 0.002 0.000 0.287 354 I C 0.922 177.069 176.117 0.050 0.000 1.104 354 I CA -0.412 60.932 61.300 0.073 0.000 1.387 354 I CB -0.452 37.610 38.000 0.103 0.000 1.404 354 I HN 0.554 nan 8.210 nan 0.000 0.528 355 E N 5.322 125.528 120.200 0.009 0.000 2.408 355 E HA 0.387 4.738 4.350 0.002 0.000 0.259 355 E C 0.481 177.047 176.600 -0.057 0.000 1.110 355 E CA -0.645 55.727 56.400 -0.047 0.000 0.929 355 E CB 0.827 30.471 29.700 -0.094 0.000 0.971 355 E HN 0.621 nan 8.360 nan 0.000 0.438 356 G N -0.039 108.688 108.800 -0.122 0.000 2.494 356 G HA2 0.347 4.308 3.960 0.002 0.000 0.270 356 G HA3 0.347 4.308 3.960 0.002 0.000 0.270 356 G C -0.633 174.250 174.900 -0.029 0.000 1.423 356 G CA 0.035 45.100 45.100 -0.058 0.000 1.055 356 G HN 0.840 nan 8.290 nan 0.000 0.536 357 H N -3.105 115.991 119.070 0.042 0.000 3.087 357 H HA -0.130 4.427 4.556 0.002 0.000 0.193 357 H C -0.244 175.176 175.328 0.154 0.000 1.063 357 H CA -0.353 55.716 56.048 0.035 0.000 1.566 357 H CB -0.510 29.245 29.762 -0.012 0.000 1.737 357 H HN 0.725 nan 8.280 nan 0.000 0.349 358 H N 0.000 119.136 119.070 0.110 0.000 2.539 358 H HA 0.000 4.557 4.556 0.002 0.000 0.296 358 H CA 0.000 56.081 56.048 0.056 0.000 1.023 358 H CB 0.000 29.763 29.762 0.002 0.000 1.292 358 H HN 0.000 nan 8.280 nan 0.000 0.496