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 3or1_1_B DATA FIRST_RESID 2 DATA SEQUENCE AFISSGYNPA KPMENRITDI GPRKFTEFFP PVIAKNAGNW DYHEILEPGI DATA SEQUENCE LVHVAKNGDK VFTVRCGAAR LMSTSHIREA CEIAKKFCNG HLRFTTRNNI DATA SEQUENCE EFMVDNEETL KALVADLKTR KFAAGSFKFP IGGTGASISN IVHTQGWVYC DATA SEQUENCE HTPATDASGP VKAVMDELFE EFTSMRLPAI VRVSLACCIN MCGAVHCSDI DATA SEQUENCE GLVGIHRKPP MIDHENLAEL cEIPLAVAAC PTAAVKPITA EVNGQKVKSV DATA SEQUENCE AINNDRCMYC GNCYTMcPAL PLSDGTGDGI AIMVGGKISN RIKVPSFSKV DATA SEQUENCE VVAFVPNEPP RWPTMAKIVK KIVEVYAEDA RKYERIGDWI HRIGWETFYE DATA SEQUENCE KTGLEFSHHC IDDFRDPAYY TWRQSTQFKF VSFDS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.651 177.584 0.112 0.000 1.274 2 A CA 0.000 52.084 52.037 0.079 0.000 0.836 2 A CB 0.000 19.047 19.000 0.079 0.000 0.831 3 F N 2.258 122.218 119.950 0.018 0.000 2.543 3 F HA 0.489 5.017 4.527 0.001 0.000 0.375 3 F C 0.140 175.953 175.800 0.022 0.000 1.075 3 F CA 0.124 58.137 58.000 0.022 0.000 1.225 3 F CB 0.659 39.673 39.000 0.024 0.000 1.099 3 F HN 0.343 nan 8.300 nan 0.000 0.561 4 I N 5.310 125.569 120.570 -0.517 0.000 2.382 4 I HA 0.384 4.554 4.170 0.001 0.000 0.285 4 I C -0.359 175.403 176.117 -0.592 0.000 1.007 4 I CA -0.191 60.876 61.300 -0.389 0.000 1.142 4 I CB 1.153 39.034 38.000 -0.198 0.000 1.289 4 I HN 0.483 nan 8.210 nan 0.000 0.453 5 S N 3.807 119.285 115.700 -0.370 0.000 2.593 5 S HA 0.200 4.671 4.470 0.001 0.000 0.269 5 S C 1.347 175.891 174.600 -0.093 0.000 1.334 5 S CA 0.140 58.223 58.200 -0.194 0.000 1.015 5 S CB 0.999 64.256 63.200 0.095 0.000 0.912 5 S HN 0.877 nan 8.310 nan 0.000 0.541 6 S N 2.442 118.132 115.700 -0.017 0.000 2.501 6 S HA 0.318 4.789 4.470 0.001 0.000 0.220 6 S C 1.435 176.066 174.600 0.052 0.000 0.997 6 S CA 0.581 58.791 58.200 0.016 0.000 0.919 6 S CB -0.064 63.159 63.200 0.038 0.000 0.778 6 S HN 1.748 nan 8.310 nan 0.000 0.523 7 G N 0.081 108.930 108.800 0.081 0.000 2.316 7 G HA2 -0.238 3.723 3.960 0.001 0.000 0.203 7 G HA3 -0.238 3.723 3.960 0.001 0.000 0.203 7 G C -0.025 174.936 174.900 0.101 0.000 0.999 7 G CA -0.205 44.940 45.100 0.073 0.000 0.649 7 G HN 0.619 nan 8.290 nan 0.000 0.489 8 Y N 2.155 122.481 120.300 0.044 0.000 2.904 8 Y HA 0.276 4.827 4.550 0.001 0.000 0.336 8 Y C 0.563 176.501 175.900 0.062 0.000 1.263 8 Y CA 1.148 59.279 58.100 0.052 0.000 1.547 8 Y CB 0.280 38.777 38.460 0.062 0.000 1.272 8 Y HN 0.284 nan 8.280 nan 0.000 0.596 9 N N 8.235 126.570 118.700 -0.609 0.000 2.564 9 N HA 0.270 5.010 4.740 0.001 0.000 0.248 9 N C -2.076 173.000 175.510 -0.722 0.000 0.986 9 N CA -2.130 50.630 53.050 -0.484 0.000 0.921 9 N CB 1.155 39.498 38.487 -0.239 0.000 1.136 9 N HN 0.436 nan 8.380 nan 0.000 0.509 10 P HA -0.064 nan 4.420 nan 0.000 0.230 10 P C 0.726 177.916 177.300 -0.184 0.000 1.158 10 P CA 0.623 63.502 63.100 -0.367 0.000 0.769 10 P CB 0.341 31.991 31.700 -0.082 0.000 0.807 11 A N 0.396 123.117 122.820 -0.165 0.000 2.021 11 A HA 0.001 4.322 4.320 0.001 0.000 0.216 11 A C 1.388 178.922 177.584 -0.084 0.000 1.163 11 A CA 0.858 52.838 52.037 -0.095 0.000 0.676 11 A CB -0.327 18.626 19.000 -0.080 0.000 0.818 11 A HN 0.153 nan 8.150 nan 0.000 0.453 12 K N -0.463 119.863 120.400 -0.123 0.000 3.022 12 K HA 0.250 4.571 4.320 0.001 0.000 0.178 12 K C -2.424 174.116 176.600 -0.099 0.000 1.089 12 K CA -1.541 54.696 56.287 -0.083 0.000 0.916 12 K CB 1.217 33.677 32.500 -0.066 0.000 1.159 12 K HN 0.052 nan 8.250 nan 0.000 0.592 13 P HA -0.184 nan 4.420 nan 0.000 0.217 13 P C 0.911 178.282 177.300 0.118 0.000 1.151 13 P CA 1.313 64.441 63.100 0.047 0.000 0.849 13 P CB 0.189 31.960 31.700 0.118 0.000 0.787 14 M N -1.511 118.124 119.600 0.058 0.000 2.556 14 M HA 0.098 4.579 4.480 0.001 0.000 0.245 14 M C 0.517 176.843 176.300 0.043 0.000 1.128 14 M CA 0.377 55.711 55.300 0.057 0.000 1.069 14 M CB -0.968 31.655 32.600 0.038 0.000 1.469 14 M HN 0.047 nan 8.290 nan 0.000 0.494 15 E N 1.626 121.843 120.200 0.028 0.000 2.354 15 E HA 0.105 4.455 4.350 0.001 0.000 0.269 15 E C 0.177 176.800 176.600 0.038 0.000 1.036 15 E CA -0.342 56.070 56.400 0.020 0.000 0.876 15 E CB 0.385 30.085 29.700 -0.001 0.000 1.009 15 E HN 0.221 nan 8.360 nan 0.000 0.416 16 N N 1.702 120.423 118.700 0.035 0.000 2.714 16 N HA -0.228 4.513 4.740 0.001 0.000 0.250 16 N C -0.437 175.110 175.510 0.062 0.000 1.117 16 N CA 0.900 53.976 53.050 0.043 0.000 0.719 16 N CB -1.024 37.488 38.487 0.042 0.000 1.081 16 N HN 0.493 nan 8.380 nan 0.000 0.557 17 R N 0.986 121.524 120.500 0.062 0.000 2.234 17 R HA 0.419 4.760 4.340 0.001 0.000 0.324 17 R C 0.073 176.397 176.300 0.041 0.000 1.054 17 R CA -0.282 55.857 56.100 0.065 0.000 0.912 17 R CB 0.437 30.781 30.300 0.073 0.000 1.030 17 R HN 0.132 nan 8.270 nan 0.000 0.455 18 I N 4.440 125.031 120.570 0.034 0.000 2.365 18 I HA 0.214 4.385 4.170 0.001 0.000 0.291 18 I C 0.185 176.313 176.117 0.018 0.000 1.004 18 I CA -0.168 61.147 61.300 0.023 0.000 1.311 18 I CB 1.780 39.792 38.000 0.020 0.000 1.401 18 I HN 0.732 nan 8.210 nan 0.000 0.491 19 T N 0.177 114.740 114.554 0.015 0.000 2.896 19 T HA 0.360 4.711 4.350 0.001 0.000 0.297 19 T C -0.448 174.258 174.700 0.010 0.000 1.108 19 T CA -0.754 61.353 62.100 0.012 0.000 1.004 19 T CB 1.951 70.826 68.868 0.013 0.000 1.159 19 T HN 0.637 nan 8.240 nan 0.000 0.499 20 D N 0.233 120.639 120.400 0.009 0.000 2.800 20 D HA -0.139 4.501 4.640 0.001 0.000 0.232 20 D C 0.989 177.295 176.300 0.009 0.000 1.137 20 D CA 1.100 55.105 54.000 0.009 0.000 0.718 20 D CB -1.446 39.359 40.800 0.009 0.000 1.084 20 D HN 0.845 nan 8.370 nan 0.000 0.432 21 I N -3.737 116.839 120.570 0.010 0.000 3.603 21 I HA 0.301 4.471 4.170 0.001 0.000 0.297 21 I C 1.486 177.611 176.117 0.013 0.000 1.269 21 I CA 0.498 61.804 61.300 0.010 0.000 1.361 21 I CB 0.140 38.146 38.000 0.009 0.000 1.063 21 I HN 0.174 nan 8.210 nan 0.000 0.448 22 G N 2.783 111.592 108.800 0.014 0.000 2.601 22 G HA2 -0.250 3.711 3.960 0.001 0.000 0.261 22 G HA3 -0.250 3.711 3.960 0.001 0.000 0.261 22 G C -2.114 172.802 174.900 0.026 0.000 1.289 22 G CA -0.013 45.098 45.100 0.019 0.000 0.920 22 G HN 0.477 nan 8.290 nan 0.000 0.571 23 P HA 0.450 nan 4.420 nan 0.000 0.278 23 P C -0.206 177.136 177.300 0.071 0.000 1.258 23 P CA -0.634 62.500 63.100 0.057 0.000 0.811 23 P CB 0.721 32.460 31.700 0.065 0.000 1.063 24 R N 0.853 121.421 120.500 0.114 0.000 2.594 24 R HA 0.184 4.525 4.340 0.001 0.000 0.272 24 R C 0.624 176.979 176.300 0.092 0.000 1.074 24 R CA -0.278 55.888 56.100 0.110 0.000 1.105 24 R CB 0.410 30.870 30.300 0.266 0.000 1.008 24 R HN 0.522 nan 8.270 nan 0.000 0.472 25 K N 2.373 122.733 120.400 -0.067 0.000 2.368 25 K HA 0.000 4.321 4.320 0.001 0.000 0.282 25 K C 1.250 177.687 176.600 -0.271 0.000 1.035 25 K CA -0.170 56.026 56.287 -0.152 0.000 0.973 25 K CB 0.405 32.722 32.500 -0.305 0.000 0.957 25 K HN 0.412 nan 8.250 nan 0.000 0.474 26 F N 2.206 122.074 119.950 -0.137 0.000 2.120 26 F HA -0.269 4.258 4.527 0.001 0.000 0.300 26 F C 1.999 177.437 175.800 -0.603 0.000 1.095 26 F CA 1.683 59.547 58.000 -0.226 0.000 1.249 26 F CB -1.859 36.977 39.000 -0.272 0.000 0.995 26 F HN 0.650 nan 8.300 nan 0.000 0.480 27 T N -1.705 111.976 114.554 -1.455 0.000 2.802 27 T HA -0.275 4.076 4.350 0.001 0.000 0.269 27 T C 1.467 175.822 174.700 -0.575 0.000 1.062 27 T CA 1.710 63.186 62.100 -1.041 0.000 1.133 27 T CB -0.948 67.475 68.868 -0.742 0.000 0.852 27 T HN 0.603 nan 8.240 nan 0.000 0.485 28 E N 0.453 120.262 120.200 -0.652 0.000 2.209 28 E HA -0.050 4.301 4.350 0.001 0.000 0.196 28 E C 1.112 177.396 176.600 -0.527 0.000 0.993 28 E CA 1.114 57.103 56.400 -0.685 0.000 0.819 28 E CB -0.273 28.746 29.700 -1.136 0.000 0.745 28 E HN 0.743 nan 8.360 nan 0.000 0.477 29 F N -0.987 118.934 119.950 -0.049 0.000 2.678 29 F HA 0.177 4.705 4.527 0.001 0.000 0.305 29 F C 0.291 176.271 175.800 0.300 0.000 1.090 29 F CA -0.856 57.209 58.000 0.109 0.000 1.272 29 F CB 0.556 39.593 39.000 0.062 0.000 1.060 29 F HN -0.156 nan 8.300 nan 0.000 0.576 30 F N 4.098 124.184 119.950 0.228 0.000 2.495 30 F HA 0.237 4.764 4.527 0.001 0.000 0.365 30 F C -1.773 173.958 175.800 -0.116 0.000 1.090 30 F CA -3.779 54.289 58.000 0.113 0.000 1.235 30 F CB -0.035 39.010 39.000 0.075 0.000 1.119 30 F HN -0.184 nan 8.300 nan 0.000 0.562 31 P HA 0.134 nan 4.420 nan 0.000 0.275 31 P C -2.370 174.802 177.300 -0.213 0.000 1.228 31 P CA -1.339 61.390 63.100 -0.619 0.000 0.786 31 P CB 0.739 32.229 31.700 -0.349 0.000 0.927 32 P HA -0.218 nan 4.420 nan 0.000 0.217 32 P C 1.689 178.963 177.300 -0.043 0.000 1.162 32 P CA 1.140 64.212 63.100 -0.046 0.000 0.901 32 P CB -0.196 31.498 31.700 -0.010 0.000 0.793 33 V N -0.823 119.075 119.914 -0.027 0.000 2.469 33 V HA -0.205 3.915 4.120 0.001 0.000 0.251 33 V C 1.961 178.058 176.094 0.005 0.000 1.064 33 V CA 1.735 64.039 62.300 0.006 0.000 1.066 33 V CB -0.989 30.873 31.823 0.067 0.000 0.667 33 V HN -0.033 nan 8.190 nan 0.000 0.461 34 I N 0.398 120.941 120.570 -0.045 0.000 2.333 34 I HA -0.053 4.118 4.170 0.001 0.000 0.246 34 I C 2.780 178.705 176.117 -0.321 0.000 1.106 34 I CA 1.673 62.897 61.300 -0.127 0.000 1.411 34 I CB -1.779 36.025 38.000 -0.326 0.000 1.082 34 I HN 0.385 nan 8.210 nan 0.000 0.420 35 A N 0.941 123.595 122.820 -0.277 0.000 1.908 35 A HA -0.259 4.061 4.320 0.001 0.000 0.218 35 A C 2.460 179.984 177.584 -0.101 0.000 1.181 35 A CA 2.025 53.980 52.037 -0.137 0.000 0.627 35 A CB -0.572 18.468 19.000 0.066 0.000 0.818 35 A HN 0.399 nan 8.150 nan 0.000 0.445 36 K N -0.427 119.909 120.400 -0.107 0.000 2.057 36 K HA -0.118 4.202 4.320 0.001 0.000 0.206 36 K C 0.804 177.280 176.600 -0.206 0.000 1.050 36 K CA 1.703 57.918 56.287 -0.119 0.000 0.935 36 K CB -0.177 32.264 32.500 -0.098 0.000 0.715 36 K HN 0.551 nan 8.250 nan 0.000 0.439 37 N N 0.256 118.767 118.700 -0.316 0.000 2.230 37 N HA 0.150 4.890 4.740 0.001 0.000 0.202 37 N C -0.781 174.292 175.510 -0.729 0.000 1.119 37 N CA -0.126 52.559 53.050 -0.610 0.000 0.851 37 N CB 1.057 38.949 38.487 -0.992 0.000 0.990 37 N HN 0.175 nan 8.380 nan 0.000 0.497 38 A N 0.491 123.112 122.820 -0.332 0.000 2.548 38 A HA 0.434 4.754 4.320 0.001 0.000 0.247 38 A C 1.589 179.081 177.584 -0.153 0.000 1.067 38 A CA 0.702 52.661 52.037 -0.130 0.000 0.757 38 A CB -0.545 18.424 19.000 -0.051 0.000 0.996 38 A HN 0.460 nan 8.150 nan 0.000 0.504 39 G N 2.101 110.861 108.800 -0.067 0.000 2.176 39 G HA2 -0.233 3.727 3.960 0.001 0.000 0.253 39 G HA3 -0.233 3.727 3.960 0.001 0.000 0.253 39 G C 0.301 175.123 174.900 -0.130 0.000 0.979 39 G CA 0.425 45.504 45.100 -0.034 0.000 0.641 39 G HN 0.806 nan 8.290 nan 0.000 0.530 40 N N -0.002 118.473 118.700 -0.376 0.000 2.416 40 N HA 0.228 4.969 4.740 0.001 0.000 0.267 40 N C -0.238 175.029 175.510 -0.405 0.000 1.294 40 N CA -0.343 52.501 53.050 -0.342 0.000 0.891 40 N CB 0.136 38.412 38.487 -0.351 0.000 1.238 40 N HN 0.535 nan 8.380 nan 0.000 0.508 41 W N 0.549 121.842 121.300 -0.012 0.000 2.238 41 W HA 0.141 4.802 4.660 0.001 0.000 0.321 41 W C 1.561 178.097 176.519 0.029 0.000 1.293 41 W CA -0.636 56.708 57.345 -0.002 0.000 1.204 41 W CB 0.985 30.458 29.460 0.021 0.000 1.167 41 W HN 0.021 nan 8.180 nan 0.000 0.553 42 D N 1.189 121.758 120.400 0.282 0.000 2.320 42 D HA -0.014 4.626 4.640 0.001 0.000 0.228 42 D C -0.315 176.194 176.300 0.350 0.000 0.978 42 D CA 1.292 55.449 54.000 0.261 0.000 0.905 42 D CB 0.277 41.246 40.800 0.282 0.000 1.051 42 D HN 0.287 nan 8.370 nan 0.000 0.471 43 Y N -1.814 118.569 120.300 0.137 0.000 2.764 43 Y HA 0.550 5.101 4.550 0.001 0.000 0.331 43 Y C -1.117 174.777 175.900 -0.010 0.000 1.280 43 Y CA -1.357 56.777 58.100 0.057 0.000 1.065 43 Y CB 0.464 38.907 38.460 -0.029 0.000 1.319 43 Y HN 0.063 nan 8.280 nan 0.000 0.453 44 H N -1.084 117.881 119.070 -0.176 0.000 2.949 44 H HA 0.844 5.401 4.556 0.001 0.000 0.356 44 H C -1.746 173.466 175.328 -0.193 0.000 1.212 44 H CA -0.953 54.781 56.048 -0.522 0.000 1.136 44 H CB 2.776 31.976 29.762 -0.936 0.000 1.869 44 H HN 0.903 nan 8.280 nan 0.000 0.556 45 E N 1.514 121.525 120.200 -0.316 0.000 2.343 45 E HA 0.370 4.721 4.350 0.001 0.000 0.278 45 E C -1.435 175.119 176.600 -0.076 0.000 0.910 45 E CA -0.858 55.419 56.400 -0.204 0.000 0.757 45 E CB 2.161 31.820 29.700 -0.069 0.000 1.218 45 E HN 0.645 nan 8.360 nan 0.000 0.435 46 I N 6.168 126.711 120.570 -0.044 0.000 2.297 46 I HA 0.140 4.310 4.170 0.001 0.000 0.291 46 I C 0.933 177.041 176.117 -0.015 0.000 1.033 46 I CA -0.200 61.097 61.300 -0.005 0.000 1.253 46 I CB 0.856 38.858 38.000 0.002 0.000 1.396 46 I HN 0.622 nan 8.210 nan 0.000 0.476 47 L N 5.220 126.444 121.223 0.001 0.000 2.168 47 L HA 0.188 4.528 4.340 0.001 0.000 0.203 47 L C 0.665 177.532 176.870 -0.006 0.000 1.078 47 L CA 1.011 55.858 54.840 0.011 0.000 0.780 47 L CB -0.046 42.044 42.059 0.052 0.000 0.939 47 L HN 0.636 nan 8.230 nan 0.000 0.451 48 E N -2.013 118.176 120.200 -0.017 0.000 2.435 48 E HA 0.306 4.656 4.350 0.001 0.000 0.272 48 E C -2.621 173.940 176.600 -0.065 0.000 1.031 48 E CA -1.999 54.378 56.400 -0.039 0.000 0.872 48 E CB 1.277 30.956 29.700 -0.036 0.000 1.588 48 E HN -0.256 nan 8.360 nan 0.000 0.460 49 P HA 0.104 nan 4.420 nan 0.000 0.270 49 P C 0.213 177.420 177.300 -0.155 0.000 1.242 49 P CA 1.079 64.092 63.100 -0.144 0.000 0.768 49 P CB 0.267 31.868 31.700 -0.164 0.000 0.820 50 G N 3.153 111.851 108.800 -0.170 0.000 2.176 50 G HA2 -0.223 3.738 3.960 0.001 0.000 0.253 50 G HA3 -0.223 3.738 3.960 0.001 0.000 0.253 50 G C 0.023 174.890 174.900 -0.055 0.000 0.979 50 G CA -0.399 44.616 45.100 -0.141 0.000 0.641 50 G HN 0.493 nan 8.290 nan 0.000 0.530 51 I N 1.144 121.693 120.570 -0.036 0.000 2.439 51 I HA 0.524 4.695 4.170 0.001 0.000 0.285 51 I C 0.218 176.351 176.117 0.027 0.000 1.021 51 I CA -0.845 60.462 61.300 0.012 0.000 1.091 51 I CB 1.531 39.543 38.000 0.020 0.000 1.242 51 I HN -0.056 nan 8.210 nan 0.000 0.439 52 L N 6.287 127.535 121.223 0.042 0.000 2.313 52 L HA 0.768 5.109 4.340 0.001 0.000 0.268 52 L C -0.677 176.192 176.870 -0.002 0.000 1.010 52 L CA -1.189 53.666 54.840 0.024 0.000 0.814 52 L CB 2.449 44.529 42.059 0.035 0.000 1.304 52 L HN 0.299 nan 8.230 nan 0.000 0.441 53 V N 0.033 119.867 119.914 -0.132 0.000 2.733 53 V HA 0.483 4.604 4.120 0.001 0.000 0.306 53 V C -1.520 174.313 176.094 -0.435 0.000 1.084 53 V CA -0.239 61.853 62.300 -0.346 0.000 0.905 53 V CB 2.048 33.557 31.823 -0.524 0.000 1.010 53 V HN 0.734 nan 8.190 nan 0.000 0.424 54 H N 3.665 122.453 119.070 -0.470 0.000 2.469 54 H HA 0.744 5.301 4.556 0.001 0.000 0.342 54 H C -0.611 174.530 175.328 -0.312 0.000 1.115 54 H CA -0.384 55.382 56.048 -0.470 0.000 1.204 54 H CB 2.110 31.352 29.762 -0.866 0.000 1.492 54 H HN 0.531 nan 8.280 nan 0.000 0.499 55 V N 2.461 122.241 119.914 -0.223 0.000 2.448 55 V HA 0.601 4.722 4.120 0.001 0.000 0.295 55 V C 0.392 176.576 176.094 0.151 0.000 1.025 55 V CA -0.924 61.289 62.300 -0.145 0.000 0.859 55 V CB 1.290 32.758 31.823 -0.592 0.000 0.988 55 V HN 0.986 nan 8.190 nan 0.000 0.431 56 A N 4.133 127.045 122.820 0.153 0.000 2.296 56 A HA 0.441 4.761 4.320 0.001 0.000 0.264 56 A C 1.156 178.713 177.584 -0.045 0.000 1.097 56 A CA -0.290 51.687 52.037 -0.100 0.000 0.811 56 A CB 0.280 19.019 19.000 -0.436 0.000 1.072 56 A HN 0.897 nan 8.150 nan 0.000 0.495 57 K N 0.198 120.552 120.400 -0.078 0.000 2.280 57 K HA -0.152 4.169 4.320 0.001 0.000 0.202 57 K C 1.033 177.616 176.600 -0.028 0.000 1.047 57 K CA 1.663 57.938 56.287 -0.019 0.000 0.942 57 K CB -0.138 32.342 32.500 -0.034 0.000 0.739 57 K HN 0.823 nan 8.250 nan 0.000 0.457 58 N N -0.696 117.962 118.700 -0.070 0.000 2.412 58 N HA -0.005 4.736 4.740 0.001 0.000 0.184 58 N C 1.070 176.564 175.510 -0.026 0.000 1.101 58 N CA 1.035 54.054 53.050 -0.052 0.000 0.881 58 N CB 0.668 39.108 38.487 -0.078 0.000 0.969 58 N HN 0.195 nan 8.380 nan 0.000 0.459 59 G N -0.808 107.982 108.800 -0.017 0.000 2.278 59 G HA2 -0.224 3.737 3.960 0.001 0.000 0.210 59 G HA3 -0.224 3.737 3.960 0.001 0.000 0.210 59 G C -0.614 174.290 174.900 0.007 0.000 1.000 59 G CA -0.039 45.067 45.100 0.010 0.000 0.635 59 G HN 0.387 nan 8.290 nan 0.000 0.495 60 D N 1.676 122.066 120.400 -0.015 0.000 2.449 60 D HA 0.441 5.082 4.640 0.001 0.000 0.236 60 D C 0.617 176.945 176.300 0.048 0.000 1.149 60 D CA 0.749 54.754 54.000 0.008 0.000 0.878 60 D CB 0.699 41.482 40.800 -0.030 0.000 1.198 60 D HN 0.469 nan 8.370 nan 0.000 0.446 61 K N 0.163 120.594 120.400 0.051 0.000 2.385 61 K HA 0.659 4.979 4.320 0.001 0.000 0.248 61 K C -1.236 175.341 176.600 -0.038 0.000 0.955 61 K CA -1.045 55.211 56.287 -0.052 0.000 0.816 61 K CB 3.075 35.447 32.500 -0.213 0.000 1.250 61 K HN 0.126 nan 8.250 nan 0.000 0.434 62 V N 3.776 123.580 119.914 -0.184 0.000 2.569 62 V HA 0.504 4.624 4.120 0.001 0.000 0.301 62 V C -1.811 174.128 176.094 -0.258 0.000 1.044 62 V CA -0.667 61.583 62.300 -0.083 0.000 0.874 62 V CB 0.808 32.618 31.823 -0.022 0.000 1.002 62 V HN 0.576 nan 8.190 nan 0.000 0.424 63 F N 3.666 123.625 119.950 0.015 0.000 2.421 63 F HA 0.716 5.243 4.527 0.001 0.000 0.337 63 F C 0.748 176.552 175.800 0.006 0.000 1.105 63 F CA -0.372 57.633 58.000 0.008 0.000 1.049 63 F CB 2.150 41.153 39.000 0.004 0.000 1.139 63 F HN 0.362 nan 8.300 nan 0.000 0.479 64 T N 2.778 117.422 114.554 0.150 0.000 2.841 64 T HA 0.584 4.935 4.350 0.001 0.000 0.283 64 T C -0.863 173.890 174.700 0.089 0.000 1.000 64 T CA -0.637 61.517 62.100 0.089 0.000 0.977 64 T CB 1.720 70.598 68.868 0.016 0.000 0.979 64 T HN 0.260 nan 8.240 nan 0.000 0.446 65 V N 3.680 123.653 119.914 0.099 0.000 2.350 65 V HA 0.460 4.581 4.120 0.001 0.000 0.285 65 V C 0.234 176.392 176.094 0.107 0.000 1.014 65 V CA -0.876 61.478 62.300 0.090 0.000 0.831 65 V CB 1.310 33.183 31.823 0.083 0.000 1.000 65 V HN 0.685 nan 8.190 nan 0.000 0.433 66 R N 3.486 124.020 120.500 0.057 0.000 2.221 66 R HA 0.591 4.932 4.340 0.001 0.000 0.327 66 R C -1.072 175.308 176.300 0.133 0.000 1.033 66 R CA -0.152 55.981 56.100 0.055 0.000 0.887 66 R CB 0.683 30.984 30.300 0.001 0.000 1.057 66 R HN 0.763 nan 8.270 nan 0.000 0.455 67 C N 2.960 122.384 119.300 0.207 0.000 2.561 67 C HA 0.591 5.051 4.460 0.001 0.000 0.319 67 C C 0.769 175.961 174.990 0.337 0.000 1.198 67 C CA -0.801 58.415 59.018 0.331 0.000 1.665 67 C CB 1.584 29.577 27.740 0.421 0.000 2.258 67 C HN 0.983 nan 8.230 nan 0.000 0.493 68 G N 1.002 110.010 108.800 0.346 0.000 2.503 68 G HA2 0.608 4.568 3.960 0.001 0.000 0.257 68 G HA3 0.608 4.568 3.960 0.001 0.000 0.257 68 G C -0.559 174.390 174.900 0.082 0.000 1.214 68 G CA 0.209 45.365 45.100 0.094 0.000 0.839 68 G HN 1.320 nan 8.290 nan 0.000 0.559 69 A N -0.099 122.754 122.820 0.056 0.000 2.572 69 A HA 0.739 5.060 4.320 0.001 0.000 0.295 69 A C 0.591 178.207 177.584 0.054 0.000 1.072 69 A CA 0.120 52.207 52.037 0.083 0.000 0.691 69 A CB 1.293 20.405 19.000 0.187 0.000 1.291 69 A HN 1.748 nan 8.150 nan 0.000 0.404 70 A N 0.569 123.402 122.820 0.022 0.000 2.238 70 A HA 0.321 4.642 4.320 0.001 0.000 0.208 70 A C 1.715 179.358 177.584 0.099 0.000 1.177 70 A CA 1.200 53.250 52.037 0.021 0.000 0.804 70 A CB -0.449 18.517 19.000 -0.056 0.000 0.823 70 A HN 1.256 nan 8.150 nan 0.000 0.482 71 R N -2.710 117.856 120.500 0.110 0.000 1.384 71 R HA -0.242 4.099 4.340 0.001 0.000 0.053 71 R C 0.258 176.583 176.300 0.042 0.000 0.951 71 R CA 1.945 58.089 56.100 0.074 0.000 1.970 71 R CB -1.906 28.407 30.300 0.020 0.000 0.294 71 R HN 0.744 nan 8.270 nan 0.000 0.723 72 L N 3.570 124.824 121.223 0.051 0.000 2.385 72 L HA 0.411 4.752 4.340 0.001 0.000 0.281 72 L C 0.467 177.349 176.870 0.021 0.000 1.106 72 L CA 0.545 55.401 54.840 0.025 0.000 0.856 72 L CB 0.166 42.246 42.059 0.035 0.000 1.186 72 L HN 0.331 nan 8.230 nan 0.000 0.453 73 M N 2.871 122.495 119.600 0.040 0.000 2.575 73 M HA 0.691 5.172 4.480 0.001 0.000 0.284 73 M C -0.474 175.881 176.300 0.091 0.000 1.253 73 M CA -0.664 54.680 55.300 0.073 0.000 0.861 73 M CB 1.899 34.609 32.600 0.184 0.000 1.733 73 M HN 0.472 nan 8.290 nan 0.000 0.462 74 S N -0.327 115.448 115.700 0.125 0.000 2.669 74 S HA 0.397 4.867 4.470 0.001 0.000 0.270 74 S C 0.988 175.675 174.600 0.144 0.000 1.225 74 S CA 0.137 58.407 58.200 0.116 0.000 0.991 74 S CB 1.088 64.358 63.200 0.118 0.000 0.987 74 S HN 0.888 nan 8.310 nan 0.000 0.552 75 T N -0.766 113.849 114.554 0.102 0.000 2.915 75 T HA -0.083 4.268 4.350 0.001 0.000 0.269 75 T C 1.816 176.585 174.700 0.115 0.000 1.071 75 T CA 1.386 63.541 62.100 0.092 0.000 1.132 75 T CB -0.919 67.984 68.868 0.059 0.000 0.878 75 T HN 0.489 nan 8.240 nan 0.000 0.479 76 S N 0.789 116.568 115.700 0.133 0.000 2.368 76 S HA -0.110 4.360 4.470 0.001 0.000 0.225 76 S C 1.854 176.571 174.600 0.196 0.000 1.030 76 S CA 1.387 59.674 58.200 0.145 0.000 0.999 76 S CB -0.500 62.790 63.200 0.149 0.000 0.844 76 S HN 0.768 nan 8.310 nan 0.000 0.459 77 H N 1.460 120.617 119.070 0.146 0.000 2.276 77 H HA 0.094 4.650 4.556 0.001 0.000 0.301 77 H C 1.898 177.354 175.328 0.213 0.000 1.073 77 H CA 1.677 57.831 56.048 0.176 0.000 1.311 77 H CB -0.559 29.304 29.762 0.167 0.000 1.379 77 H HN 0.288 nan 8.280 nan 0.000 0.494 78 I N 0.451 121.121 120.570 0.167 0.000 2.113 78 I HA -0.418 3.753 4.170 0.001 0.000 0.242 78 I C 2.616 178.787 176.117 0.090 0.000 1.057 78 I CA 1.916 63.291 61.300 0.125 0.000 1.314 78 I CB -0.372 37.709 38.000 0.135 0.000 1.022 78 I HN 0.308 nan 8.210 nan 0.000 0.408 79 R N 0.262 120.815 120.500 0.088 0.000 2.119 79 R HA -0.286 4.055 4.340 0.001 0.000 0.246 79 R C 2.252 178.592 176.300 0.068 0.000 1.146 79 R CA 2.160 58.303 56.100 0.073 0.000 0.962 79 R CB -0.580 29.761 30.300 0.068 0.000 0.863 79 R HN 0.516 nan 8.270 nan 0.000 0.442 80 E N 0.517 120.765 120.200 0.081 0.000 2.110 80 E HA -0.177 4.174 4.350 0.001 0.000 0.193 80 E C 1.996 178.642 176.600 0.076 0.000 0.988 80 E CA 1.060 57.518 56.400 0.096 0.000 0.804 80 E CB -0.030 29.773 29.700 0.172 0.000 0.745 80 E HN 0.399 nan 8.360 nan 0.000 0.458 81 A N 0.496 123.392 122.820 0.126 0.000 1.902 81 A HA -0.208 4.113 4.320 0.001 0.000 0.217 81 A C 2.471 180.144 177.584 0.149 0.000 1.181 81 A CA 1.460 53.599 52.037 0.170 0.000 0.623 81 A CB -0.963 18.168 19.000 0.217 0.000 0.818 81 A HN 0.531 nan 8.150 nan 0.000 0.443 82 C N -0.729 118.633 119.300 0.103 0.000 2.429 82 C HA -0.097 4.364 4.460 0.001 0.000 0.277 82 C C 2.702 177.719 174.990 0.044 0.000 1.262 82 C CA 1.197 60.263 59.018 0.079 0.000 1.733 82 C CB -1.065 26.710 27.740 0.057 0.000 2.010 82 C HN 0.769 nan 8.230 nan 0.000 0.483 83 E N 0.836 121.048 120.200 0.021 0.000 2.077 83 E HA -0.185 4.165 4.350 0.001 0.000 0.193 83 E C 1.982 178.561 176.600 -0.035 0.000 0.989 83 E CA 1.333 57.726 56.400 -0.011 0.000 0.800 83 E CB -0.207 29.488 29.700 -0.008 0.000 0.746 83 E HN 0.647 nan 8.360 nan 0.000 0.452 84 I N 1.179 121.714 120.570 -0.058 0.000 2.208 84 I HA -0.274 3.896 4.170 0.001 0.000 0.245 84 I C 2.675 178.795 176.117 0.004 0.000 1.097 84 I CA 1.180 62.426 61.300 -0.090 0.000 1.363 84 I CB -0.383 37.358 38.000 -0.431 0.000 1.051 84 I HN 0.158 nan 8.210 nan 0.000 0.413 85 A N 0.711 123.569 122.820 0.064 0.000 1.930 85 A HA -0.198 4.122 4.320 0.001 0.000 0.217 85 A C 2.268 179.900 177.584 0.081 0.000 1.175 85 A CA 1.521 53.650 52.037 0.154 0.000 0.627 85 A CB -0.378 18.752 19.000 0.216 0.000 0.815 85 A HN 0.326 nan 8.150 nan 0.000 0.443 86 K N -0.474 119.936 120.400 0.017 0.000 2.217 86 K HA -0.068 4.253 4.320 0.001 0.000 0.202 86 K C 2.083 178.632 176.600 -0.084 0.000 1.051 86 K CA 1.376 57.648 56.287 -0.025 0.000 0.952 86 K CB -0.028 32.451 32.500 -0.036 0.000 0.736 86 K HN 0.498 nan 8.250 nan 0.000 0.453 87 K N -0.237 120.068 120.400 -0.157 0.000 2.137 87 K HA -0.009 4.312 4.320 0.001 0.000 0.202 87 K C 0.919 177.170 176.600 -0.582 0.000 1.052 87 K CA 1.067 57.103 56.287 -0.418 0.000 0.961 87 K CB 0.262 32.402 32.500 -0.601 0.000 0.741 87 K HN 0.039 nan 8.250 nan 0.000 0.452 88 F N -1.337 118.574 119.950 -0.064 0.000 2.752 88 F HA 0.159 4.687 4.527 0.001 0.000 0.310 88 F C 0.929 176.732 175.800 0.005 0.000 1.097 88 F CA -0.617 57.352 58.000 -0.052 0.000 1.238 88 F CB 0.932 39.867 39.000 -0.109 0.000 1.061 88 F HN -0.027 nan 8.300 nan 0.000 0.591 89 C N 0.167 119.591 119.300 0.207 0.000 2.849 89 C HA 0.341 4.802 4.460 0.001 0.000 0.271 89 C C 0.408 175.551 174.990 0.255 0.000 1.519 89 C CA -0.987 58.166 59.018 0.225 0.000 1.783 89 C CB -1.997 25.903 27.740 0.266 0.000 2.869 89 C HN 0.536 nan 8.230 nan 0.000 0.527 90 N N 1.318 120.120 118.700 0.170 0.000 2.721 90 N HA -0.156 4.584 4.740 0.001 0.000 0.249 90 N C 1.061 176.613 175.510 0.072 0.000 1.072 90 N CA 1.508 54.655 53.050 0.162 0.000 0.710 90 N CB -1.285 37.359 38.487 0.261 0.000 0.993 90 N HN 1.012 nan 8.380 nan 0.000 0.547 91 G N -2.353 106.461 108.800 0.023 0.000 2.159 91 G HA2 -0.349 3.611 3.960 0.001 0.000 0.256 91 G HA3 -0.349 3.611 3.960 0.001 0.000 0.256 91 G C -0.178 174.633 174.900 -0.150 0.000 0.977 91 G CA 0.609 45.657 45.100 -0.088 0.000 0.652 91 G HN 0.729 nan 8.290 nan 0.000 0.531 92 H N -0.330 118.819 119.070 0.132 0.000 2.479 92 H HA 0.829 5.386 4.556 0.001 0.000 0.335 92 H C 0.676 176.090 175.328 0.143 0.000 1.142 92 H CA 0.063 56.199 56.048 0.146 0.000 1.234 92 H CB 1.660 31.520 29.762 0.164 0.000 1.503 92 H HN 0.758 nan 8.280 nan 0.000 0.510 93 L N -0.626 120.728 121.223 0.218 0.000 2.940 93 L HA 0.724 5.064 4.340 0.001 0.000 0.270 93 L C -1.300 175.585 176.870 0.025 0.000 1.030 93 L CA -1.356 53.518 54.840 0.057 0.000 0.928 93 L CB 2.487 44.514 42.059 -0.053 0.000 1.506 93 L HN 0.802 nan 8.230 nan 0.000 0.405 94 R N -0.280 120.158 120.500 -0.104 0.000 2.766 94 R HA 0.771 5.112 4.340 0.001 0.000 0.270 94 R C -2.161 174.062 176.300 -0.128 0.000 1.035 94 R CA -0.768 55.333 56.100 0.001 0.000 0.911 94 R CB 1.588 31.920 30.300 0.054 0.000 1.243 94 R HN 0.484 nan 8.270 nan 0.000 0.460 95 F N 0.264 120.182 119.950 -0.054 0.000 2.546 95 F HA 0.466 4.994 4.527 0.001 0.000 0.320 95 F C 0.587 176.368 175.800 -0.031 0.000 1.076 95 F CA -0.423 57.550 58.000 -0.045 0.000 0.928 95 F CB 2.553 41.532 39.000 -0.035 0.000 1.189 95 F HN 0.758 nan 8.300 nan 0.000 0.465 96 T N -3.029 111.598 114.554 0.121 0.000 2.862 96 T HA 0.226 4.577 4.350 0.001 0.000 0.276 96 T C 1.220 175.956 174.700 0.060 0.000 0.974 96 T CA 0.089 62.227 62.100 0.063 0.000 0.966 96 T CB 1.173 70.061 68.868 0.034 0.000 1.072 96 T HN 0.746 nan 8.240 nan 0.000 0.538 97 T N -1.525 113.044 114.554 0.026 0.000 3.098 97 T HA 0.024 4.375 4.350 0.001 0.000 0.266 97 T C 1.278 175.988 174.700 0.017 0.000 1.145 97 T CA 0.457 62.565 62.100 0.012 0.000 1.092 97 T CB -0.354 68.511 68.868 -0.004 0.000 0.908 97 T HN 0.701 nan 8.240 nan 0.000 0.526 98 R N 0.769 121.291 120.500 0.037 0.000 2.577 98 R HA 0.265 4.606 4.340 0.001 0.000 0.344 98 R C -0.091 176.252 176.300 0.071 0.000 1.037 98 R CA -0.295 55.833 56.100 0.046 0.000 1.102 98 R CB 0.286 30.619 30.300 0.055 0.000 1.313 98 R HN 0.239 nan 8.270 nan 0.000 0.561 99 N N 1.171 119.922 118.700 0.086 0.000 2.747 99 N HA -0.161 4.580 4.740 0.001 0.000 0.249 99 N C -0.918 174.699 175.510 0.178 0.000 1.107 99 N CA 0.800 53.932 53.050 0.137 0.000 0.707 99 N CB -1.250 37.281 38.487 0.072 0.000 1.054 99 N HN 0.309 nan 8.380 nan 0.000 0.555 100 N N 0.727 119.513 118.700 0.143 0.000 2.493 100 N HA 0.464 5.205 4.740 0.001 0.000 0.275 100 N C 0.553 176.059 175.510 -0.007 0.000 1.186 100 N CA -0.147 52.972 53.050 0.115 0.000 0.978 100 N CB 1.044 39.617 38.487 0.142 0.000 1.184 100 N HN 0.172 nan 8.380 nan 0.000 0.487 101 I N 0.956 121.449 120.570 -0.128 0.000 2.339 101 I HA 0.204 4.375 4.170 0.001 0.000 0.290 101 I C 0.149 176.034 176.117 -0.388 0.000 0.994 101 I CA -0.420 60.589 61.300 -0.485 0.000 1.191 101 I CB 1.099 38.769 38.000 -0.550 0.000 1.343 101 I HN 0.194 nan 8.210 nan 0.000 0.458 102 E N 6.069 126.022 120.200 -0.412 0.000 2.166 102 E HA 0.477 4.827 4.350 0.001 0.000 0.275 102 E C -1.412 174.973 176.600 -0.358 0.000 0.941 102 E CA -0.556 55.690 56.400 -0.257 0.000 0.784 102 E CB 1.819 31.448 29.700 -0.119 0.000 1.115 102 E HN 0.297 nan 8.360 nan 0.000 0.399 103 F N 2.339 122.269 119.950 -0.033 0.000 2.469 103 F HA 0.470 4.997 4.527 0.001 0.000 0.332 103 F C 0.192 175.999 175.800 0.011 0.000 1.103 103 F CA -0.787 57.203 58.000 -0.016 0.000 0.979 103 F CB 1.196 40.168 39.000 -0.048 0.000 1.137 103 F HN 0.171 nan 8.300 nan 0.000 0.463 104 M N 4.404 124.125 119.600 0.201 0.000 2.321 104 M HA 0.688 5.168 4.480 0.001 0.000 0.315 104 M C -0.980 175.421 176.300 0.168 0.000 1.052 104 M CA -0.900 54.489 55.300 0.148 0.000 0.936 104 M CB 2.307 34.959 32.600 0.088 0.000 1.639 104 M HN 0.455 nan 8.290 nan 0.000 0.433 105 V N -0.786 119.239 119.914 0.184 0.000 3.141 105 V HA 0.701 4.821 4.120 0.001 0.000 0.312 105 V C -0.697 175.551 176.094 0.256 0.000 1.157 105 V CA -0.715 61.693 62.300 0.180 0.000 1.041 105 V CB 2.059 33.955 31.823 0.122 0.000 1.071 105 V HN 0.929 nan 8.190 nan 0.000 0.441 106 D N 0.135 120.664 120.400 0.215 0.000 2.395 106 D HA 0.186 4.827 4.640 0.001 0.000 0.213 106 D C 0.128 176.610 176.300 0.303 0.000 1.110 106 D CA 0.035 54.197 54.000 0.271 0.000 0.835 106 D CB -0.190 40.708 40.800 0.163 0.000 0.965 106 D HN 0.829 nan 8.370 nan 0.000 0.505 107 N N -0.160 118.619 118.700 0.131 0.000 2.484 107 N HA 0.088 4.829 4.740 0.001 0.000 0.269 107 N C 0.027 175.250 175.510 -0.478 0.000 1.237 107 N CA -0.531 52.481 53.050 -0.064 0.000 0.838 107 N CB 1.581 40.064 38.487 -0.008 0.000 1.593 107 N HN -0.144 nan 8.380 nan 0.000 0.485 108 E N 0.124 119.976 120.200 -0.579 0.000 2.150 108 E HA -0.140 4.211 4.350 0.001 0.000 0.193 108 E C 0.631 177.047 176.600 -0.306 0.000 0.985 108 E CA 1.101 57.139 56.400 -0.603 0.000 0.814 108 E CB 0.186 29.661 29.700 -0.375 0.000 0.752 108 E HN 0.535 nan 8.360 nan 0.000 0.466 109 E N 0.262 120.355 120.200 -0.180 0.000 2.072 109 E HA -0.120 4.231 4.350 0.001 0.000 0.191 109 E C 2.200 178.755 176.600 -0.076 0.000 0.985 109 E CA 1.196 57.536 56.400 -0.099 0.000 0.801 109 E CB -0.481 29.188 29.700 -0.051 0.000 0.750 109 E HN 0.198 nan 8.360 nan 0.000 0.452 110 T N 2.122 116.637 114.554 -0.066 0.000 2.821 110 T HA -0.113 4.237 4.350 0.001 0.000 0.267 110 T C 1.953 176.609 174.700 -0.074 0.000 1.046 110 T CA 0.822 62.929 62.100 0.011 0.000 1.139 110 T CB -0.297 68.604 68.868 0.055 0.000 0.871 110 T HN 0.030 nan 8.240 nan 0.000 0.454 111 L N 1.399 122.513 121.223 -0.183 0.000 2.013 111 L HA -0.115 4.226 4.340 0.001 0.000 0.212 111 L C 2.187 178.930 176.870 -0.211 0.000 1.073 111 L CA 1.863 56.565 54.840 -0.230 0.000 0.753 111 L CB -0.414 41.426 42.059 -0.365 0.000 0.890 111 L HN 0.095 nan 8.230 nan 0.000 0.432 112 K N -0.733 119.559 120.400 -0.180 0.000 2.097 112 K HA -0.056 4.264 4.320 0.001 0.000 0.205 112 K C 2.060 178.575 176.600 -0.143 0.000 1.050 112 K CA 1.150 57.354 56.287 -0.139 0.000 0.938 112 K CB -0.330 32.109 32.500 -0.102 0.000 0.718 112 K HN 0.494 nan 8.250 nan 0.000 0.442 113 A N 1.554 124.300 122.820 -0.124 0.000 1.898 113 A HA -0.131 4.189 4.320 0.001 0.000 0.216 113 A C 2.111 179.437 177.584 -0.429 0.000 1.181 113 A CA 0.990 52.977 52.037 -0.084 0.000 0.620 113 A CB -0.452 18.644 19.000 0.161 0.000 0.819 113 A HN 0.231 nan 8.150 nan 0.000 0.442 114 L N 0.048 120.800 121.223 -0.785 0.000 2.017 114 L HA -0.106 4.235 4.340 0.001 0.000 0.208 114 L C 2.337 178.801 176.870 -0.676 0.000 1.073 114 L CA 2.051 56.100 54.840 -1.317 0.000 0.745 114 L CB -0.661 40.854 42.059 -0.906 0.000 0.894 114 L HN 0.134 nan 8.230 nan 0.000 0.432 115 V N 0.367 120.050 119.914 -0.384 0.000 2.332 115 V HA -0.310 3.811 4.120 0.001 0.000 0.248 115 V C 2.847 178.841 176.094 -0.166 0.000 1.055 115 V CA 1.731 63.898 62.300 -0.221 0.000 1.038 115 V CB -1.443 30.296 31.823 -0.141 0.000 0.651 115 V HN 0.641 nan 8.190 nan 0.000 0.450 116 A N -0.285 122.441 122.820 -0.156 0.000 1.933 116 A HA -0.280 4.041 4.320 0.001 0.000 0.218 116 A C 2.101 179.642 177.584 -0.072 0.000 1.175 116 A CA 2.080 54.068 52.037 -0.082 0.000 0.628 116 A CB -0.573 18.394 19.000 -0.056 0.000 0.814 116 A HN 0.578 nan 8.150 nan 0.000 0.444 117 D N -0.014 120.301 120.400 -0.140 0.000 2.103 117 D HA -0.077 4.563 4.640 0.001 0.000 0.199 117 D C 1.920 178.171 176.300 -0.082 0.000 0.978 117 D CA 1.041 54.988 54.000 -0.090 0.000 0.829 117 D CB -0.312 40.418 40.800 -0.117 0.000 0.981 117 D HN 0.385 nan 8.370 nan 0.000 0.464 118 L N 0.329 121.450 121.223 -0.169 0.000 2.051 118 L HA -0.205 4.136 4.340 0.001 0.000 0.214 118 L C 2.483 179.408 176.870 0.092 0.000 1.076 118 L CA 1.366 56.155 54.840 -0.085 0.000 0.758 118 L CB -0.375 41.609 42.059 -0.124 0.000 0.890 118 L HN 0.029 nan 8.230 nan 0.000 0.433 119 K N -0.682 119.763 120.400 0.074 0.000 2.360 119 K HA -0.133 4.188 4.320 0.001 0.000 0.201 119 K C 1.850 178.571 176.600 0.202 0.000 1.046 119 K CA 1.642 58.026 56.287 0.162 0.000 0.945 119 K CB -0.190 32.371 32.500 0.102 0.000 0.750 119 K HN 0.519 nan 8.250 nan 0.000 0.464 120 T N -2.092 112.535 114.554 0.122 0.000 3.081 120 T HA 0.098 4.449 4.350 0.001 0.000 0.250 120 T C 0.624 175.374 174.700 0.083 0.000 1.100 120 T CA -0.301 61.854 62.100 0.092 0.000 1.038 120 T CB 0.115 69.014 68.868 0.053 0.000 0.962 120 T HN -0.034 nan 8.240 nan 0.000 0.516 121 R N 1.633 122.212 120.500 0.131 0.000 2.210 121 R HA 0.595 4.935 4.340 0.001 0.000 0.338 121 R C -0.451 175.881 176.300 0.053 0.000 1.062 121 R CA -0.093 56.076 56.100 0.115 0.000 0.902 121 R CB 0.648 31.095 30.300 0.244 0.000 1.050 121 R HN 0.340 nan 8.270 nan 0.000 0.461 122 K N 2.205 122.556 120.400 -0.081 0.000 2.512 122 K HA 0.349 4.670 4.320 0.001 0.000 0.263 122 K C -0.871 175.604 176.600 -0.208 0.000 0.966 122 K CA -0.824 55.361 56.287 -0.170 0.000 0.851 122 K CB 1.686 34.063 32.500 -0.205 0.000 1.395 122 K HN 0.139 nan 8.250 nan 0.000 0.440 123 F N 0.611 120.530 119.950 -0.051 0.000 2.399 123 F HA 0.150 4.678 4.527 0.001 0.000 0.313 123 F C 1.706 177.478 175.800 -0.048 0.000 1.202 123 F CA 0.192 58.170 58.000 -0.037 0.000 1.192 123 F CB 0.673 39.641 39.000 -0.054 0.000 1.256 123 F HN 0.749 nan 8.300 nan 0.000 0.558 124 A N 1.327 124.259 122.820 0.185 0.000 1.940 124 A HA -0.134 4.187 4.320 0.001 0.000 0.219 124 A C 2.151 179.767 177.584 0.053 0.000 1.176 124 A CA 1.866 53.953 52.037 0.083 0.000 0.631 124 A CB -1.409 17.635 19.000 0.073 0.000 0.814 124 A HN 0.823 nan 8.150 nan 0.000 0.446 125 A N -2.323 120.536 122.820 0.066 0.000 2.067 125 A HA 0.326 4.647 4.320 0.001 0.000 0.219 125 A C 2.013 179.591 177.584 -0.010 0.000 1.158 125 A CA 1.786 53.830 52.037 0.012 0.000 0.661 125 A CB -0.681 18.306 19.000 -0.021 0.000 0.801 125 A HN 1.844 nan 8.150 nan 0.000 0.452 126 G N -1.514 107.287 108.800 0.000 0.000 2.380 126 G HA2 -0.150 3.810 3.960 0.001 0.000 0.197 126 G HA3 -0.150 3.810 3.960 0.001 0.000 0.197 126 G C 0.566 175.372 174.900 -0.156 0.000 1.001 126 G CA 0.436 45.484 45.100 -0.087 0.000 0.668 126 G HN 1.482 nan 8.290 nan 0.000 0.483 127 S N 0.723 116.404 115.700 -0.031 0.000 2.576 127 S HA 0.653 5.124 4.470 0.001 0.000 0.276 127 S C 0.173 174.782 174.600 0.015 0.000 1.339 127 S CA -0.513 57.677 58.200 -0.016 0.000 1.039 127 S CB 0.777 64.015 63.200 0.064 0.000 0.902 127 S HN 0.404 nan 8.310 nan 0.000 0.516 128 F N 1.671 121.645 119.950 0.040 0.000 2.529 128 F HA 0.268 4.795 4.527 0.001 0.000 0.365 128 F C 1.701 177.519 175.800 0.030 0.000 1.102 128 F CA -0.100 57.931 58.000 0.051 0.000 1.271 128 F CB 0.632 39.688 39.000 0.093 0.000 1.120 128 F HN 0.696 nan 8.300 nan 0.000 0.579 129 K N 1.949 122.402 120.400 0.089 0.000 2.137 129 K HA 0.071 4.392 4.320 0.001 0.000 0.202 129 K C -0.202 176.165 176.600 -0.389 0.000 1.052 129 K CA 1.033 57.174 56.287 -0.244 0.000 0.961 129 K CB 0.142 32.404 32.500 -0.397 0.000 0.741 129 K HN 0.412 nan 8.250 nan 0.000 0.452 130 F N 1.695 121.793 119.950 0.247 0.000 2.646 130 F HA 0.237 4.765 4.527 0.001 0.000 0.336 130 F C -2.433 173.496 175.800 0.214 0.000 1.437 130 F CA -2.462 55.681 58.000 0.238 0.000 1.142 130 F CB 0.926 40.047 39.000 0.202 0.000 1.530 130 F HN -0.169 nan 8.300 nan 0.000 0.591 131 P HA 0.128 nan 4.420 nan 0.000 0.267 131 P C -0.079 177.420 177.300 0.331 0.000 1.205 131 P CA 0.284 63.524 63.100 0.233 0.000 0.765 131 P CB 1.550 33.401 31.700 0.252 0.000 0.828 132 I N 2.408 123.096 120.570 0.197 0.000 2.365 132 I HA 0.605 4.776 4.170 0.001 0.000 0.291 132 I C 1.255 177.357 176.117 -0.024 0.000 1.004 132 I CA 0.500 61.876 61.300 0.126 0.000 1.311 132 I CB 1.018 39.040 38.000 0.037 0.000 1.401 132 I HN 0.639 nan 8.210 nan 0.000 0.491 133 G N 2.934 111.592 108.800 -0.237 0.000 2.368 133 G HA2 0.401 4.362 3.960 0.001 0.000 0.269 133 G HA3 0.401 4.362 3.960 0.001 0.000 0.269 133 G C 0.176 174.465 174.900 -1.018 0.000 1.291 133 G CA 0.024 44.674 45.100 -0.750 0.000 0.903 133 G HN 1.078 nan 8.290 nan 0.000 0.483 134 G N -1.698 106.300 108.800 -1.335 0.000 2.176 134 G HA2 0.165 4.126 3.960 0.001 0.000 0.253 134 G HA3 0.165 4.126 3.960 0.001 0.000 0.253 134 G C 0.718 175.434 174.900 -0.307 0.000 0.979 134 G CA 1.540 46.209 45.100 -0.719 0.000 0.641 134 G HN 2.411 nan 8.290 nan 0.000 0.530 135 T N -1.627 112.755 114.554 -0.287 0.000 2.944 135 T HA 0.837 5.188 4.350 0.001 0.000 0.284 135 T C 1.434 176.059 174.700 -0.125 0.000 1.010 135 T CA 0.633 62.641 62.100 -0.155 0.000 1.025 135 T CB 2.020 70.817 68.868 -0.117 0.000 1.079 135 T HN 2.199 nan 8.240 nan 0.000 0.516 136 G N 0.816 109.575 108.800 -0.069 0.000 2.578 136 G HA2 0.098 4.059 3.960 0.001 0.000 0.275 136 G HA3 0.098 4.059 3.960 0.001 0.000 0.275 136 G C 0.397 175.267 174.900 -0.051 0.000 1.271 136 G CA -0.015 45.057 45.100 -0.048 0.000 0.941 136 G HN 1.922 nan 8.290 nan 0.000 0.564 137 A N 0.527 123.316 122.820 -0.052 0.000 2.981 137 A HA 0.642 4.962 4.320 0.001 0.000 0.280 137 A C 0.931 178.484 177.584 -0.052 0.000 1.743 137 A CA 1.443 53.454 52.037 -0.043 0.000 1.430 137 A CB -1.138 17.824 19.000 -0.064 0.000 1.085 137 A HN 2.315 nan 8.150 nan 0.000 0.597 138 S N 0.766 116.435 115.700 -0.052 0.000 2.851 138 S HA 0.755 5.226 4.470 0.001 0.000 0.313 138 S C -0.555 174.036 174.600 -0.015 0.000 1.163 138 S CA -0.747 57.416 58.200 -0.061 0.000 0.850 138 S CB 0.891 64.003 63.200 -0.148 0.000 1.245 138 S HN 0.337 nan 8.310 nan 0.000 0.558 139 I N 2.039 122.617 120.570 0.014 0.000 2.388 139 I HA 0.352 4.523 4.170 0.001 0.000 0.281 139 I C 0.528 176.751 176.117 0.176 0.000 1.046 139 I CA -0.252 61.092 61.300 0.074 0.000 1.187 139 I CB 1.204 39.254 38.000 0.083 0.000 1.351 139 I HN 0.668 nan 8.210 nan 0.000 0.472 140 S N 4.703 120.492 115.700 0.148 0.000 2.596 140 S HA 0.201 4.671 4.470 0.001 0.000 0.262 140 S C 0.585 175.351 174.600 0.277 0.000 1.218 140 S CA -0.406 57.961 58.200 0.278 0.000 0.998 140 S CB 0.611 63.890 63.200 0.133 0.000 1.060 140 S HN 0.640 nan 8.310 nan 0.000 0.552 141 N N 0.550 119.405 118.700 0.258 0.000 2.273 141 N HA 0.026 4.766 4.740 0.001 0.000 0.227 141 N C -0.649 174.915 175.510 0.090 0.000 1.292 141 N CA 0.645 53.766 53.050 0.119 0.000 0.875 141 N CB -0.091 38.466 38.487 0.117 0.000 1.105 141 N HN 0.460 nan 8.380 nan 0.000 0.434 142 I N 1.748 122.363 120.570 0.074 0.000 2.321 142 I HA 0.105 4.275 4.170 0.001 0.000 0.291 142 I C 0.093 176.315 176.117 0.174 0.000 0.998 142 I CA -0.902 60.445 61.300 0.079 0.000 1.227 142 I CB 1.522 39.528 38.000 0.011 0.000 1.368 142 I HN 0.092 nan 8.210 nan 0.000 0.466 143 V N 7.377 127.349 119.914 0.097 0.000 2.450 143 V HA 0.057 4.177 4.120 0.001 0.000 0.281 143 V C -0.018 176.122 176.094 0.078 0.000 1.019 143 V CA 0.360 62.694 62.300 0.055 0.000 1.062 143 V CB -0.620 31.210 31.823 0.012 0.000 0.979 143 V HN 0.886 nan 8.190 nan 0.000 0.477 144 H N 1.753 120.796 119.070 -0.046 0.000 2.942 144 H HA 0.871 5.428 4.556 0.001 0.000 0.316 144 H C -0.206 175.085 175.328 -0.062 0.000 1.323 144 H CA -0.407 55.599 56.048 -0.069 0.000 1.144 144 H CB 1.564 31.265 29.762 -0.102 0.000 1.866 144 H HN 0.492 nan 8.280 nan 0.000 0.545 145 T N -2.565 111.980 114.554 -0.015 0.000 2.718 145 T HA 0.197 4.547 4.350 0.001 0.000 0.267 145 T C 0.670 175.371 174.700 0.003 0.000 0.957 145 T CA -0.893 61.180 62.100 -0.044 0.000 1.025 145 T CB 1.261 70.111 68.868 -0.031 0.000 1.355 145 T HN 0.576 nan 8.240 nan 0.000 0.572 146 Q N 0.162 119.971 119.800 0.014 0.000 2.083 146 Q HA 0.197 4.538 4.340 0.001 0.000 0.198 146 Q C 1.615 177.650 176.000 0.059 0.000 0.969 146 Q CA 1.664 57.507 55.803 0.066 0.000 0.838 146 Q CB -1.239 27.585 28.738 0.142 0.000 0.900 146 Q HN 1.105 nan 8.270 nan 0.000 0.436 147 G N 0.316 109.111 108.800 -0.009 0.000 2.564 147 G HA2 -0.282 3.679 3.960 0.001 0.000 0.273 147 G HA3 -0.282 3.679 3.960 0.001 0.000 0.273 147 G C 0.242 175.179 174.900 0.062 0.000 1.242 147 G CA 0.153 45.176 45.100 -0.128 0.000 0.951 147 G HN 0.381 nan 8.290 nan 0.000 0.564 148 W N 0.035 121.384 121.300 0.081 0.000 2.961 148 W HA 0.241 4.902 4.660 0.001 0.000 0.240 148 W C 2.354 178.929 176.519 0.093 0.000 1.305 148 W CA 0.587 57.985 57.345 0.088 0.000 1.465 148 W CB -1.354 28.161 29.460 0.092 0.000 1.135 148 W HN 0.298 nan 8.180 nan 0.000 0.688 149 V N -0.790 119.294 119.914 0.284 0.000 2.667 149 V HA -0.216 3.904 4.120 0.001 0.000 0.252 149 V C 1.170 177.450 176.094 0.311 0.000 1.065 149 V CA 1.867 64.313 62.300 0.243 0.000 1.083 149 V CB -0.566 31.364 31.823 0.178 0.000 0.692 149 V HN 0.148 nan 8.190 nan 0.000 0.468 150 Y N -2.454 117.924 120.300 0.129 0.000 2.633 150 Y HA 0.345 4.896 4.550 0.001 0.000 0.298 150 Y C 0.811 176.797 175.900 0.142 0.000 0.951 150 Y CA -0.742 57.425 58.100 0.113 0.000 1.079 150 Y CB 0.434 38.939 38.460 0.075 0.000 1.430 150 Y HN 0.160 nan 8.280 nan 0.000 0.590 151 C N 2.487 121.920 119.300 0.221 0.000 2.398 151 C HA 0.308 4.768 4.460 0.001 0.000 0.364 151 C C 1.781 176.899 174.990 0.214 0.000 1.219 151 C CA 0.170 59.309 59.018 0.201 0.000 2.312 151 C CB 0.248 28.081 27.740 0.154 0.000 2.428 151 C HN 0.648 nan 8.230 nan 0.000 0.564 152 H N 1.369 120.494 119.070 0.090 0.000 2.575 152 H HA 0.082 4.638 4.556 0.001 0.000 0.267 152 H C 1.153 176.639 175.328 0.263 0.000 0.966 152 H CA 1.167 57.300 56.048 0.143 0.000 1.165 152 H CB -0.676 29.132 29.762 0.076 0.000 1.433 152 H HN 0.698 nan 8.280 nan 0.000 0.544 153 T N -1.371 113.073 114.554 -0.184 0.000 3.129 153 T HA 0.269 4.620 4.350 0.001 0.000 0.267 153 T C -2.128 172.654 174.700 0.136 0.000 1.018 153 T CA -1.124 60.978 62.100 0.004 0.000 0.903 153 T CB 0.076 68.858 68.868 -0.145 0.000 1.067 153 T HN 0.197 nan 8.240 nan 0.000 0.549 154 P HA 0.435 nan 4.420 nan 0.000 0.272 154 P C 0.253 177.687 177.300 0.224 0.000 1.230 154 P CA -0.173 63.007 63.100 0.133 0.000 0.788 154 P CB 1.217 32.979 31.700 0.103 0.000 0.949 155 A N 0.212 123.062 122.820 0.049 0.000 2.469 155 A HA 0.356 4.677 4.320 0.001 0.000 0.245 155 A C 0.770 178.411 177.584 0.095 0.000 1.221 155 A CA 0.452 52.500 52.037 0.018 0.000 0.946 155 A CB 0.093 18.825 19.000 -0.447 0.000 1.049 155 A HN 0.634 nan 8.150 nan 0.000 0.529 156 T N -1.595 112.915 114.554 -0.073 0.000 2.718 156 T HA 0.417 4.767 4.350 0.001 0.000 0.306 156 T C -2.087 172.037 174.700 -0.960 0.000 1.485 156 T CA -0.370 61.528 62.100 -0.337 0.000 0.997 156 T CB 1.510 70.230 68.868 -0.246 0.000 1.504 156 T HN 0.152 nan 8.240 nan 0.000 0.497 157 D N -0.423 119.187 120.400 -1.317 0.000 2.388 157 D HA 0.784 5.425 4.640 0.001 0.000 0.254 157 D C 0.656 176.536 176.300 -0.700 0.000 1.111 157 D CA 0.296 53.589 54.000 -1.179 0.000 0.993 157 D CB 1.511 41.720 40.800 -0.985 0.000 1.118 157 D HN 0.612 nan 8.370 nan 0.000 0.502 158 A N 0.140 122.692 122.820 -0.447 0.000 2.042 158 A HA 0.109 4.429 4.320 0.001 0.000 0.207 158 A C 2.012 179.386 177.584 -0.351 0.000 1.598 158 A CA 0.454 52.308 52.037 -0.306 0.000 0.818 158 A CB -0.590 18.375 19.000 -0.059 0.000 1.169 158 A HN 0.467 nan 8.150 nan 0.000 0.548 159 S N 0.477 116.046 115.700 -0.218 0.000 2.370 159 S HA -0.099 4.371 4.470 0.001 0.000 0.226 159 S C 2.012 176.455 174.600 -0.261 0.000 1.033 159 S CA 1.503 59.563 58.200 -0.234 0.000 1.011 159 S CB -0.675 62.483 63.200 -0.071 0.000 0.852 159 S HN 0.758 nan 8.310 nan 0.000 0.457 160 G N 2.442 111.106 108.800 -0.227 0.000 2.480 160 G HA2 -0.160 3.801 3.960 0.001 0.000 0.216 160 G HA3 -0.160 3.801 3.960 0.001 0.000 0.216 160 G C -0.829 173.873 174.900 -0.330 0.000 1.200 160 G CA 0.898 45.910 45.100 -0.147 0.000 0.782 160 G HN 0.413 nan 8.290 nan 0.000 0.554 161 P HA -0.058 nan 4.420 nan 0.000 0.215 161 P C 2.212 179.271 177.300 -0.402 0.000 1.157 161 P CA 1.023 63.673 63.100 -0.750 0.000 0.868 161 P CB -0.166 30.896 31.700 -1.063 0.000 0.788 162 V N 0.350 120.007 119.914 -0.428 0.000 2.324 162 V HA -0.300 3.821 4.120 0.001 0.000 0.250 162 V C 2.513 178.465 176.094 -0.238 0.000 1.060 162 V CA 2.238 64.320 62.300 -0.363 0.000 1.042 162 V CB -1.047 30.405 31.823 -0.618 0.000 0.650 162 V HN 0.137 nan 8.190 nan 0.000 0.450 163 K N 1.346 121.618 120.400 -0.214 0.000 2.002 163 K HA -0.100 4.220 4.320 0.001 0.000 0.209 163 K C 2.090 178.649 176.600 -0.068 0.000 1.048 163 K CA 1.998 58.211 56.287 -0.124 0.000 0.930 163 K CB -0.951 31.488 32.500 -0.102 0.000 0.714 163 K HN 0.333 nan 8.250 nan 0.000 0.438 164 A N 0.301 123.092 122.820 -0.048 0.000 1.917 164 A HA -0.146 4.175 4.320 0.001 0.000 0.219 164 A C 2.386 179.971 177.584 0.001 0.000 1.182 164 A CA 2.173 54.217 52.037 0.013 0.000 0.633 164 A CB -0.880 18.175 19.000 0.092 0.000 0.819 164 A HN 0.168 nan 8.150 nan 0.000 0.448 165 V N -0.563 119.327 119.914 -0.039 0.000 2.379 165 V HA -0.200 3.921 4.120 0.001 0.000 0.245 165 V C 2.572 178.668 176.094 0.003 0.000 1.044 165 V CA 1.740 64.027 62.300 -0.022 0.000 1.036 165 V CB -0.566 31.223 31.823 -0.057 0.000 0.664 165 V HN 0.479 nan 8.190 nan 0.000 0.453 166 M N -0.376 119.214 119.600 -0.017 0.000 2.296 166 M HA -0.115 4.366 4.480 0.001 0.000 0.265 166 M C 1.831 178.191 176.300 0.100 0.000 1.064 166 M CA 1.341 56.654 55.300 0.022 0.000 1.109 166 M CB -1.276 31.305 32.600 -0.032 0.000 1.396 166 M HN 0.330 nan 8.290 nan 0.000 0.430 167 D N 0.253 120.684 120.400 0.053 0.000 2.097 167 D HA -0.133 4.508 4.640 0.001 0.000 0.197 167 D C 1.977 178.336 176.300 0.099 0.000 0.984 167 D CA 1.025 55.055 54.000 0.050 0.000 0.826 167 D CB -0.021 40.781 40.800 0.003 0.000 0.973 167 D HN 0.276 nan 8.370 nan 0.000 0.460 168 E N 0.047 120.294 120.200 0.077 0.000 2.150 168 E HA -0.044 4.307 4.350 0.001 0.000 0.193 168 E C 1.652 178.315 176.600 0.105 0.000 0.985 168 E CA 0.385 56.833 56.400 0.081 0.000 0.814 168 E CB 0.081 29.817 29.700 0.060 0.000 0.752 168 E HN 0.372 nan 8.360 nan 0.000 0.466 169 L N 0.110 121.402 121.223 0.115 0.000 2.872 169 L HA 0.169 4.509 4.340 0.001 0.000 0.245 169 L C 1.532 178.495 176.870 0.154 0.000 1.211 169 L CA -0.412 54.495 54.840 0.112 0.000 1.013 169 L CB -0.170 41.937 42.059 0.080 0.000 1.326 169 L HN -0.053 nan 8.230 nan 0.000 0.525 170 F N 1.633 121.612 119.950 0.050 0.000 2.171 170 F HA -0.177 4.351 4.527 0.001 0.000 0.300 170 F C 2.316 178.178 175.800 0.104 0.000 1.090 170 F CA 1.549 59.589 58.000 0.066 0.000 1.293 170 F CB 0.307 39.334 39.000 0.045 0.000 1.013 170 F HN 0.109 nan 8.300 nan 0.000 0.486 171 E N 0.137 120.416 120.200 0.132 0.000 2.409 171 E HA -0.168 4.182 4.350 0.001 0.000 0.198 171 E C 1.827 178.408 176.600 -0.031 0.000 1.024 171 E CA 0.720 57.141 56.400 0.036 0.000 0.861 171 E CB -0.256 29.488 29.700 0.074 0.000 0.788 171 E HN 0.445 nan 8.360 nan 0.000 0.521 172 E N -0.798 119.399 120.200 -0.005 0.000 2.385 172 E HA 0.023 4.374 4.350 0.001 0.000 0.194 172 E C 1.301 177.884 176.600 -0.028 0.000 1.013 172 E CA -0.034 56.360 56.400 -0.010 0.000 0.866 172 E CB -0.146 29.573 29.700 0.030 0.000 0.832 172 E HN 0.216 nan 8.360 nan 0.000 0.500 173 F N 0.360 120.175 119.950 -0.225 0.000 2.270 173 F HA -0.026 4.502 4.527 0.001 0.000 0.295 173 F C 1.849 177.476 175.800 -0.288 0.000 1.087 173 F CA 1.599 59.445 58.000 -0.256 0.000 1.365 173 F CB -0.062 38.730 39.000 -0.347 0.000 1.056 173 F HN -0.013 nan 8.300 nan 0.000 0.506 174 T N -1.435 112.940 114.554 -0.298 0.000 3.235 174 T HA 0.291 4.641 4.350 0.001 0.000 0.251 174 T C 0.297 174.869 174.700 -0.214 0.000 1.060 174 T CA 0.267 62.185 62.100 -0.303 0.000 0.949 174 T CB -0.933 67.769 68.868 -0.277 0.000 1.020 174 T HN 0.275 nan 8.240 nan 0.000 0.564 175 S N 0.270 115.854 115.700 -0.194 0.000 2.607 175 S HA 0.703 5.173 4.470 0.001 0.000 0.273 175 S C -0.882 173.638 174.600 -0.134 0.000 1.148 175 S CA -1.192 56.926 58.200 -0.136 0.000 0.833 175 S CB 1.504 64.650 63.200 -0.091 0.000 1.130 175 S HN 0.224 nan 8.310 nan 0.000 0.470 176 M N 2.330 121.865 119.600 -0.110 0.000 2.386 176 M HA 0.358 4.839 4.480 0.001 0.000 0.245 176 M C 0.469 176.714 176.300 -0.092 0.000 0.982 176 M CA -0.234 55.005 55.300 -0.101 0.000 0.860 176 M CB 0.810 33.352 32.600 -0.098 0.000 1.371 176 M HN 0.881 nan 8.290 nan 0.000 0.425 177 R N 0.460 120.908 120.500 -0.088 0.000 2.565 177 R HA 0.427 4.768 4.340 0.001 0.000 0.347 177 R C -0.590 175.642 176.300 -0.113 0.000 1.010 177 R CA -0.298 55.745 56.100 -0.095 0.000 1.126 177 R CB 0.354 30.605 30.300 -0.082 0.000 1.331 177 R HN 0.421 nan 8.270 nan 0.000 0.552 178 L N 0.763 121.926 121.223 -0.101 0.000 2.400 178 L HA 0.434 4.775 4.340 0.001 0.000 0.264 178 L C -1.538 175.237 176.870 -0.159 0.000 1.061 178 L CA -2.568 52.203 54.840 -0.116 0.000 0.799 178 L CB 1.220 43.279 42.059 -0.000 0.000 1.240 178 L HN -0.171 nan 8.230 nan 0.000 0.461 179 P HA 0.026 nan 4.420 nan 0.000 0.221 179 P C -0.413 176.831 177.300 -0.095 0.000 1.150 179 P CA 0.649 63.614 63.100 -0.225 0.000 0.800 179 P CB 0.405 31.892 31.700 -0.354 0.000 0.787 180 A N -1.398 121.445 122.820 0.040 0.000 2.540 180 A HA 0.500 4.821 4.320 0.001 0.000 0.291 180 A C -0.955 176.681 177.584 0.085 0.000 1.083 180 A CA -0.888 51.191 52.037 0.069 0.000 0.650 180 A CB -0.093 18.983 19.000 0.127 0.000 1.292 180 A HN 0.040 nan 8.150 nan 0.000 0.435 181 I N -0.975 119.625 120.570 0.050 0.000 2.813 181 I HA 0.511 4.682 4.170 0.001 0.000 0.287 181 I C -0.596 175.534 176.117 0.022 0.000 1.196 181 I CA -0.290 61.027 61.300 0.028 0.000 1.421 181 I CB 0.436 38.443 38.000 0.010 0.000 1.365 181 I HN 0.187 nan 8.210 nan 0.000 0.591 182 V N 5.975 125.896 119.914 0.013 0.000 2.380 182 V HA 0.406 4.527 4.120 0.001 0.000 0.286 182 V C -0.075 176.013 176.094 -0.010 0.000 1.015 182 V CA -0.662 61.623 62.300 -0.025 0.000 0.834 182 V CB 1.146 32.961 31.823 -0.013 0.000 1.009 182 V HN 0.654 nan 8.190 nan 0.000 0.428 183 R N 3.569 124.056 120.500 -0.021 0.000 2.254 183 R HA 0.599 4.939 4.340 0.001 0.000 0.318 183 R C -0.698 175.598 176.300 -0.007 0.000 1.031 183 R CA -0.477 55.619 56.100 -0.006 0.000 0.905 183 R CB 1.560 31.851 30.300 -0.015 0.000 1.050 183 R HN 0.425 nan 8.270 nan 0.000 0.456 184 V N 2.150 122.068 119.914 0.007 0.000 2.459 184 V HA 0.507 4.627 4.120 0.001 0.000 0.295 184 V C -0.026 176.072 176.094 0.007 0.000 1.029 184 V CA -0.491 61.811 62.300 0.003 0.000 0.874 184 V CB 1.968 33.794 31.823 0.005 0.000 0.985 184 V HN 0.761 nan 8.190 nan 0.000 0.438 185 S N 4.515 120.216 115.700 0.001 0.000 2.564 185 S HA 0.812 5.282 4.470 0.001 0.000 0.274 185 S C -1.029 173.566 174.600 -0.008 0.000 1.124 185 S CA -0.582 57.623 58.200 0.009 0.000 0.869 185 S CB 2.199 65.406 63.200 0.012 0.000 1.105 185 S HN 0.718 nan 8.310 nan 0.000 0.472 186 L N 1.544 122.764 121.223 -0.004 0.000 2.422 186 L HA 0.938 5.279 4.340 0.001 0.000 0.264 186 L C -1.371 175.480 176.870 -0.032 0.000 0.984 186 L CA -0.548 54.265 54.840 -0.045 0.000 0.819 186 L CB 1.657 43.651 42.059 -0.109 0.000 1.330 186 L HN 0.840 nan 8.230 nan 0.000 0.410 187 A N 2.319 125.103 122.820 -0.060 0.000 2.393 187 A HA 0.503 4.824 4.320 0.001 0.000 0.306 187 A C 0.349 177.872 177.584 -0.102 0.000 1.050 187 A CA -0.468 51.535 52.037 -0.057 0.000 0.724 187 A CB 1.159 20.139 19.000 -0.033 0.000 1.248 187 A HN 0.995 nan 8.150 nan 0.000 0.424 188 C N 0.093 119.327 119.300 -0.110 0.000 2.576 188 C HA 0.454 4.915 4.460 0.001 0.000 0.267 188 C C 1.012 175.931 174.990 -0.119 0.000 1.364 188 C CA -0.377 58.551 59.018 -0.151 0.000 1.723 188 C CB -2.578 25.057 27.740 -0.176 0.000 1.778 188 C HN 1.186 nan 8.230 nan 0.000 0.572 189 C N -0.490 118.756 119.300 -0.090 0.000 3.321 189 C HA 0.685 5.145 4.460 0.001 0.000 0.329 189 C C 1.118 176.066 174.990 -0.069 0.000 1.394 189 C CA -0.519 58.447 59.018 -0.086 0.000 1.291 189 C CB -0.070 27.651 27.740 -0.032 0.000 1.606 189 C HN 0.498 nan 8.230 nan 0.000 0.463 190 I N 0.295 120.828 120.570 -0.061 0.000 3.010 190 I HA 0.035 4.205 4.170 0.001 0.000 0.271 190 I C 1.503 177.578 176.117 -0.070 0.000 1.293 190 I CA 1.389 62.650 61.300 -0.065 0.000 1.452 190 I CB -1.426 36.536 38.000 -0.064 0.000 1.082 190 I HN 0.734 nan 8.210 nan 0.000 0.484 191 N N 0.949 119.618 118.700 -0.052 0.000 2.364 191 N HA -0.034 4.707 4.740 0.001 0.000 0.183 191 N C 0.547 176.013 175.510 -0.073 0.000 1.022 191 N CA 0.895 53.910 53.050 -0.058 0.000 0.883 191 N CB -0.203 38.261 38.487 -0.038 0.000 0.965 191 N HN 0.300 nan 8.380 nan 0.000 0.438 192 M N 0.053 119.617 119.600 -0.060 0.000 2.503 192 M HA -0.185 4.295 4.480 0.001 0.000 0.208 192 M C -0.888 175.400 176.300 -0.020 0.000 0.434 192 M CA -0.211 55.060 55.300 -0.048 0.000 0.551 192 M CB -1.731 30.816 32.600 -0.088 0.000 2.025 192 M HN 0.195 nan 8.290 nan 0.000 0.827 193 C N 1.038 120.329 119.300 -0.016 0.000 2.642 193 C HA 0.508 4.969 4.460 0.001 0.000 0.420 193 C C 1.691 176.693 174.990 0.020 0.000 1.349 193 C CA 0.858 59.875 59.018 -0.002 0.000 1.821 193 C CB -0.468 27.266 27.740 -0.011 0.000 2.637 193 C HN 1.040 nan 8.230 nan 0.000 0.605 194 G N 2.786 111.612 108.800 0.043 0.000 2.754 194 G HA2 0.093 4.054 3.960 0.001 0.000 0.241 194 G HA3 0.093 4.054 3.960 0.001 0.000 0.241 194 G C 0.425 175.397 174.900 0.119 0.000 1.281 194 G CA 0.089 45.220 45.100 0.052 0.000 0.971 194 G HN 1.577 nan 8.290 nan 0.000 0.569 195 A N -1.063 121.806 122.820 0.082 0.000 2.508 195 A HA 0.676 4.997 4.320 0.001 0.000 0.250 195 A C 2.064 179.668 177.584 0.033 0.000 1.208 195 A CA 1.478 53.537 52.037 0.036 0.000 0.960 195 A CB 0.328 19.322 19.000 -0.011 0.000 1.099 195 A HN 1.453 nan 8.150 nan 0.000 0.542 196 V N 1.604 121.584 119.914 0.109 0.000 2.453 196 V HA -0.290 3.830 4.120 0.001 0.000 0.252 196 V C 2.402 178.575 176.094 0.133 0.000 1.068 196 V CA 2.215 64.570 62.300 0.092 0.000 1.070 196 V CB -1.121 30.746 31.823 0.074 0.000 0.664 196 V HN 0.916 nan 8.190 nan 0.000 0.461 197 H N -0.409 118.695 119.070 0.058 0.000 2.547 197 H HA 0.046 4.603 4.556 0.001 0.000 0.266 197 H C 1.323 176.767 175.328 0.193 0.000 0.988 197 H CA 0.883 57.004 56.048 0.121 0.000 1.147 197 H CB -0.657 29.182 29.762 0.128 0.000 1.365 197 H HN 0.677 nan 8.280 nan 0.000 0.589 198 C N -0.638 118.534 119.300 -0.212 0.000 3.245 198 C HA 0.683 5.143 4.460 0.001 0.000 0.254 198 C C -0.126 174.800 174.990 -0.106 0.000 1.931 198 C CA -0.731 58.171 59.018 -0.193 0.000 1.726 198 C CB -0.956 26.573 27.740 -0.352 0.000 3.348 198 C HN 0.249 nan 8.230 nan 0.000 0.458 199 S N 1.024 116.695 115.700 -0.047 0.000 2.621 199 S HA 0.367 4.838 4.470 0.001 0.000 0.302 199 S C 0.500 175.089 174.600 -0.019 0.000 1.093 199 S CA -0.402 57.779 58.200 -0.032 0.000 1.017 199 S CB 1.368 64.558 63.200 -0.017 0.000 1.077 199 S HN 0.449 nan 8.310 nan 0.000 0.517 200 D N 0.661 121.039 120.400 -0.036 0.000 2.144 200 D HA -0.020 4.621 4.640 0.001 0.000 0.199 200 D C 0.120 176.402 176.300 -0.029 0.000 0.984 200 D CA 1.388 55.354 54.000 -0.057 0.000 0.834 200 D CB 0.190 40.925 40.800 -0.109 0.000 0.955 200 D HN 0.364 nan 8.370 nan 0.000 0.465 201 I N 0.355 120.918 120.570 -0.012 0.000 2.500 201 I HA 0.334 4.504 4.170 0.001 0.000 0.286 201 I C -0.073 176.051 176.117 0.012 0.000 1.063 201 I CA -0.658 60.650 61.300 0.013 0.000 1.062 201 I CB 2.399 40.409 38.000 0.016 0.000 1.223 201 I HN -0.225 nan 8.210 nan 0.000 0.435 202 G N 6.724 115.537 108.800 0.022 0.000 2.452 202 G HA2 0.817 4.778 3.960 0.001 0.000 0.324 202 G HA3 0.817 4.778 3.960 0.001 0.000 0.324 202 G C -1.226 173.673 174.900 -0.001 0.000 1.214 202 G CA -0.514 44.595 45.100 0.014 0.000 0.947 202 G HN 0.413 nan 8.290 nan 0.000 0.478 203 L N 1.634 122.841 121.223 -0.027 0.000 2.349 203 L HA 0.631 4.972 4.340 0.001 0.000 0.278 203 L C -0.631 176.196 176.870 -0.072 0.000 0.996 203 L CA -1.113 53.691 54.840 -0.060 0.000 0.825 203 L CB 2.194 44.191 42.059 -0.104 0.000 1.243 203 L HN 0.338 nan 8.230 nan 0.000 0.412 204 V N 2.542 122.413 119.914 -0.071 0.000 2.483 204 V HA 0.680 4.801 4.120 0.001 0.000 0.297 204 V C 0.337 176.374 176.094 -0.096 0.000 1.027 204 V CA -0.268 61.986 62.300 -0.076 0.000 0.855 204 V CB 1.879 33.673 31.823 -0.050 0.000 0.995 204 V HN 0.788 nan 8.190 nan 0.000 0.424 205 G N 7.222 115.948 108.800 -0.123 0.000 2.365 205 G HA2 0.514 4.475 3.960 0.001 0.000 0.249 205 G HA3 0.514 4.475 3.960 0.001 0.000 0.249 205 G C -0.423 174.383 174.900 -0.158 0.000 1.288 205 G CA 0.078 45.094 45.100 -0.140 0.000 0.887 205 G HN 1.228 nan 8.290 nan 0.000 0.524 206 I N -0.566 119.928 120.570 -0.128 0.000 2.969 206 I HA 0.628 4.798 4.170 0.001 0.000 0.307 206 I C -0.935 175.120 176.117 -0.103 0.000 1.149 206 I CA -1.452 59.780 61.300 -0.113 0.000 1.008 206 I CB 2.254 40.280 38.000 0.042 0.000 1.232 206 I HN 0.463 nan 8.210 nan 0.000 0.435 207 H N 1.838 120.996 119.070 0.148 0.000 2.567 207 H HA 0.591 5.148 4.556 0.001 0.000 0.345 207 H C -0.332 174.998 175.328 0.003 0.000 1.169 207 H CA -0.851 55.258 56.048 0.102 0.000 1.227 207 H CB 1.865 31.700 29.762 0.120 0.000 1.607 207 H HN 0.466 nan 8.280 nan 0.000 0.534 208 R N 0.796 121.209 120.500 -0.144 0.000 2.535 208 R HA 0.226 4.566 4.340 0.001 0.000 0.323 208 R C -0.460 175.186 176.300 -1.089 0.000 0.979 208 R CA -0.071 55.607 56.100 -0.704 0.000 1.120 208 R CB 0.651 30.631 30.300 -0.534 0.000 1.306 208 R HN 0.412 nan 8.270 nan 0.000 0.540 209 K N 1.116 121.125 120.400 -0.650 0.000 2.427 209 K HA 0.390 4.710 4.320 0.001 0.000 0.252 209 K C -2.853 173.731 176.600 -0.027 0.000 0.931 209 K CA -2.151 53.917 56.287 -0.365 0.000 0.793 209 K CB 2.450 34.835 32.500 -0.191 0.000 1.211 209 K HN -0.254 nan 8.250 nan 0.000 0.426 210 P HA 0.044 nan 4.420 nan 0.000 0.269 210 P C -2.403 174.915 177.300 0.030 0.000 1.215 210 P CA -0.856 62.356 63.100 0.185 0.000 0.780 210 P CB -0.081 31.711 31.700 0.153 0.000 0.898 211 P HA 0.132 nan 4.420 nan 0.000 0.272 211 P C -0.559 176.702 177.300 -0.066 0.000 1.230 211 P CA 0.174 63.230 63.100 -0.074 0.000 0.788 211 P CB 0.537 32.195 31.700 -0.071 0.000 0.949 212 M N 1.345 120.886 119.600 -0.098 0.000 2.274 212 M HA 0.349 4.830 4.480 0.001 0.000 0.344 212 M C 0.278 176.516 176.300 -0.103 0.000 1.161 212 M CA -0.197 55.054 55.300 -0.082 0.000 1.126 212 M CB 0.538 33.088 32.600 -0.083 0.000 1.522 212 M HN 0.166 nan 8.290 nan 0.000 0.461 213 I N 1.499 121.984 120.570 -0.141 0.000 2.355 213 I HA 0.167 4.337 4.170 0.001 0.000 0.288 213 I C -0.389 175.550 176.117 -0.298 0.000 0.999 213 I CA -0.564 60.570 61.300 -0.277 0.000 1.163 213 I CB 1.351 39.039 38.000 -0.518 0.000 1.316 213 I HN 0.554 nan 8.210 nan 0.000 0.454 214 D N 5.279 125.571 120.400 -0.180 0.000 2.558 214 D HA 0.104 4.745 4.640 0.001 0.000 0.221 214 D C 1.154 177.412 176.300 -0.069 0.000 1.143 214 D CA 0.057 54.006 54.000 -0.084 0.000 1.010 214 D CB 0.169 40.953 40.800 -0.027 0.000 1.068 214 D HN 0.440 nan 8.370 nan 0.000 0.511 215 H N 0.774 119.852 119.070 0.012 0.000 2.387 215 H HA -0.130 4.427 4.556 0.001 0.000 0.299 215 H C 1.770 177.104 175.328 0.011 0.000 1.099 215 H CA 1.739 57.794 56.048 0.012 0.000 1.315 215 H CB 0.407 30.174 29.762 0.009 0.000 1.380 215 H HN 0.477 nan 8.280 nan 0.000 0.513 216 E N 0.368 120.642 120.200 0.123 0.000 2.077 216 E HA -0.176 4.175 4.350 0.001 0.000 0.193 216 E C 1.103 177.733 176.600 0.049 0.000 0.989 216 E CA 1.351 57.795 56.400 0.073 0.000 0.800 216 E CB 0.198 29.929 29.700 0.052 0.000 0.746 216 E HN 0.511 nan 8.360 nan 0.000 0.452 217 N N 0.037 118.759 118.700 0.037 0.000 2.197 217 N HA 0.013 4.754 4.740 0.001 0.000 0.201 217 N C 1.746 177.269 175.510 0.022 0.000 1.148 217 N CA -0.044 53.021 53.050 0.025 0.000 0.883 217 N CB 0.344 38.842 38.487 0.018 0.000 1.012 217 N HN 0.179 nan 8.380 nan 0.000 0.507 218 L N 1.730 122.966 121.223 0.022 0.000 1.978 218 L HA -0.254 4.087 4.340 0.001 0.000 0.218 218 L C 2.295 179.178 176.870 0.021 0.000 1.075 218 L CA 1.913 56.763 54.840 0.016 0.000 0.767 218 L CB -0.344 41.718 42.059 0.005 0.000 0.890 218 L HN 0.118 nan 8.230 nan 0.000 0.434 219 A N -1.076 121.761 122.820 0.028 0.000 1.978 219 A HA -0.280 4.041 4.320 0.001 0.000 0.220 219 A C 2.039 179.633 177.584 0.017 0.000 1.170 219 A CA 1.972 54.023 52.037 0.024 0.000 0.636 219 A CB -0.603 18.413 19.000 0.027 0.000 0.810 219 A HN 0.580 nan 8.150 nan 0.000 0.448 220 E N -0.402 119.808 120.200 0.016 0.000 2.150 220 E HA -0.043 4.307 4.350 0.001 0.000 0.193 220 E C 1.737 178.341 176.600 0.007 0.000 0.985 220 E CA 0.970 57.376 56.400 0.011 0.000 0.814 220 E CB -0.123 29.584 29.700 0.012 0.000 0.752 220 E HN 0.654 nan 8.360 nan 0.000 0.466 221 L N -1.082 120.145 121.223 0.008 0.000 2.463 221 L HA 0.211 4.551 4.340 0.001 0.000 0.219 221 L C 0.111 176.981 176.870 -0.000 0.000 1.088 221 L CA -0.178 54.664 54.840 0.003 0.000 0.849 221 L CB 0.608 42.670 42.059 0.006 0.000 1.012 221 L HN 0.081 nan 8.230 nan 0.000 0.468 222 c N -0.341 118.262 118.600 0.005 0.000 2.707 222 c HA 0.339 4.910 4.570 0.001 0.000 0.313 222 c C 0.130 174.224 174.090 0.006 0.000 1.209 222 c CA -1.013 55.319 56.329 0.004 0.000 1.635 222 c CB 1.855 44.371 42.510 0.009 0.000 2.206 222 c HN 0.219 nan 8.230 nan 0.000 0.485 223 E N 1.307 121.510 120.200 0.004 0.000 2.001 223 E HA 0.204 4.554 4.350 0.001 0.000 0.279 223 E C 0.531 177.137 176.600 0.010 0.000 1.045 223 E CA -0.092 56.312 56.400 0.006 0.000 0.833 223 E CB 0.642 30.344 29.700 0.003 0.000 1.077 223 E HN 0.514 nan 8.360 nan 0.000 0.397 224 I N 4.468 125.046 120.570 0.013 0.000 2.194 224 I HA -0.233 3.937 4.170 0.001 0.000 0.246 224 I C -0.827 175.300 176.117 0.016 0.000 1.093 224 I CA 1.161 62.471 61.300 0.017 0.000 1.355 224 I CB -0.842 37.170 38.000 0.021 0.000 1.046 224 I HN 0.409 nan 8.210 nan 0.000 0.413 225 P HA -0.172 nan 4.420 nan 0.000 0.217 225 P C 1.730 179.038 177.300 0.013 0.000 1.148 225 P CA 1.411 64.519 63.100 0.013 0.000 0.828 225 P CB -0.021 31.685 31.700 0.011 0.000 0.783 226 L N -1.571 119.659 121.223 0.011 0.000 2.109 226 L HA -0.062 4.279 4.340 0.001 0.000 0.207 226 L C 2.480 179.358 176.870 0.014 0.000 1.086 226 L CA 1.318 56.164 54.840 0.011 0.000 0.760 226 L CB -1.260 40.803 42.059 0.007 0.000 0.910 226 L HN -0.063 nan 8.230 nan 0.000 0.437 227 A N 0.092 122.922 122.820 0.016 0.000 1.902 227 A HA -0.127 4.193 4.320 0.001 0.000 0.217 227 A C 2.368 179.965 177.584 0.022 0.000 1.181 227 A CA 1.636 53.685 52.037 0.021 0.000 0.623 227 A CB -0.790 18.224 19.000 0.024 0.000 0.818 227 A HN 0.168 nan 8.150 nan 0.000 0.443 228 V N -0.184 119.742 119.914 0.021 0.000 2.295 228 V HA -0.251 3.870 4.120 0.001 0.000 0.246 228 V C 2.957 179.063 176.094 0.021 0.000 1.049 228 V CA 2.001 64.314 62.300 0.021 0.000 1.024 228 V CB -1.106 30.729 31.823 0.020 0.000 0.648 228 V HN 0.602 nan 8.190 nan 0.000 0.447 229 A N -0.451 122.380 122.820 0.019 0.000 2.119 229 A HA 0.173 4.494 4.320 0.001 0.000 0.217 229 A C 2.239 179.836 177.584 0.022 0.000 1.153 229 A CA 1.310 53.358 52.037 0.019 0.000 0.692 229 A CB -0.437 18.573 19.000 0.016 0.000 0.799 229 A HN 0.549 nan 8.150 nan 0.000 0.458 230 A N -1.506 121.327 122.820 0.021 0.000 2.119 230 A HA 0.078 4.399 4.320 0.001 0.000 0.216 230 A C 1.210 178.808 177.584 0.024 0.000 1.152 230 A CA 0.707 52.757 52.037 0.021 0.000 0.708 230 A CB -0.880 18.133 19.000 0.021 0.000 0.805 230 A HN 0.577 nan 8.150 nan 0.000 0.460 231 C N 1.074 120.390 119.300 0.027 0.000 2.373 231 C HA 0.498 4.959 4.460 0.001 0.000 0.354 231 C C -0.997 174.022 174.990 0.050 0.000 1.249 231 C CA -1.547 57.488 59.018 0.029 0.000 1.784 231 C CB 0.193 27.949 27.740 0.026 0.000 2.408 231 C HN 0.403 nan 8.230 nan 0.000 0.542 232 P HA -0.023 nan 4.420 nan 0.000 0.223 232 P C 1.058 178.482 177.300 0.207 0.000 1.151 232 P CA 1.335 64.526 63.100 0.152 0.000 0.787 232 P CB 0.098 31.859 31.700 0.101 0.000 0.788 233 T N -4.932 109.696 114.554 0.123 0.000 3.132 233 T HA 0.574 4.924 4.350 0.001 0.000 0.274 233 T C 0.857 175.587 174.700 0.050 0.000 1.011 233 T CA 0.023 62.184 62.100 0.102 0.000 0.899 233 T CB -0.502 68.414 68.868 0.080 0.000 1.089 233 T HN 0.094 nan 8.240 nan 0.000 0.543 234 A N 0.527 123.373 122.820 0.043 0.000 2.640 234 A HA -0.043 4.277 4.320 0.001 0.000 0.300 234 A C 1.599 179.197 177.584 0.023 0.000 1.499 234 A CA 0.825 52.878 52.037 0.028 0.000 0.759 234 A CB -2.082 16.931 19.000 0.022 0.000 1.048 234 A HN 1.392 nan 8.150 nan 0.000 0.450 235 A N -1.122 121.710 122.820 0.020 0.000 2.195 235 A HA 0.489 4.809 4.320 0.001 0.000 0.210 235 A C 0.844 178.441 177.584 0.021 0.000 1.165 235 A CA 1.108 53.154 52.037 0.016 0.000 0.806 235 A CB 0.210 19.212 19.000 0.004 0.000 0.847 235 A HN 1.217 nan 8.150 nan 0.000 0.482 236 V N 1.012 120.939 119.914 0.022 0.000 2.427 236 V HA 0.394 4.514 4.120 0.001 0.000 0.286 236 V C -0.259 175.851 176.094 0.026 0.000 1.034 236 V CA -0.477 61.838 62.300 0.026 0.000 0.893 236 V CB 1.262 33.101 31.823 0.025 0.000 0.982 236 V HN 0.359 nan 8.190 nan 0.000 0.452 237 K N 5.410 125.829 120.400 0.031 0.000 2.498 237 K HA 0.492 4.812 4.320 0.001 0.000 0.254 237 K C -2.927 173.693 176.600 0.034 0.000 0.933 237 K CA -1.756 54.548 56.287 0.029 0.000 0.806 237 K CB 3.047 35.563 32.500 0.026 0.000 1.301 237 K HN 0.374 nan 8.250 nan 0.000 0.432 238 P HA 0.212 nan 4.420 nan 0.000 0.275 238 P C -0.607 176.713 177.300 0.033 0.000 1.227 238 P CA -0.148 62.972 63.100 0.033 0.000 0.781 238 P CB 0.593 32.308 31.700 0.025 0.000 0.906 239 I N -1.913 118.681 120.570 0.040 0.000 3.195 239 I HA 0.546 4.717 4.170 0.001 0.000 0.313 239 I C -1.042 175.092 176.117 0.028 0.000 1.237 239 I CA -0.989 60.330 61.300 0.032 0.000 0.963 239 I CB 2.234 40.255 38.000 0.035 0.000 1.278 239 I HN -0.002 nan 8.210 nan 0.000 0.460 240 T N 2.778 117.340 114.554 0.013 0.000 2.801 240 T HA 0.721 5.072 4.350 0.001 0.000 0.306 240 T C -0.057 174.637 174.700 -0.011 0.000 1.020 240 T CA -0.329 61.775 62.100 0.007 0.000 0.948 240 T CB 0.943 69.812 68.868 0.002 0.000 0.962 240 T HN 0.781 nan 8.240 nan 0.000 0.465 241 A N 3.101 125.912 122.820 -0.014 0.000 2.269 241 A HA 0.795 5.116 4.320 0.001 0.000 0.327 241 A C -0.163 177.391 177.584 -0.051 0.000 1.112 241 A CA -0.767 51.230 52.037 -0.068 0.000 0.865 241 A CB 0.903 19.830 19.000 -0.121 0.000 1.227 241 A HN 0.759 nan 8.150 nan 0.000 0.498 242 E N 0.137 120.291 120.200 -0.076 0.000 2.244 242 E HA 0.515 4.865 4.350 0.001 0.000 0.260 242 E C -1.520 175.050 176.600 -0.051 0.000 0.884 242 E CA -0.618 55.754 56.400 -0.046 0.000 0.777 242 E CB 1.494 31.172 29.700 -0.038 0.000 1.197 242 E HN 0.705 nan 8.360 nan 0.000 0.416 243 V N 1.888 121.786 119.914 -0.026 0.000 2.656 243 V HA 0.500 4.621 4.120 0.001 0.000 0.307 243 V C 0.093 176.185 176.094 -0.003 0.000 1.051 243 V CA -1.118 61.174 62.300 -0.014 0.000 0.893 243 V CB 1.676 33.507 31.823 0.013 0.000 0.999 243 V HN 0.835 nan 8.190 nan 0.000 0.426 244 N N 2.873 121.571 118.700 -0.003 0.000 2.702 244 N HA -0.235 4.506 4.740 0.001 0.000 0.255 244 N C 1.324 176.832 175.510 -0.003 0.000 0.983 244 N CA 1.754 54.803 53.050 -0.001 0.000 0.768 244 N CB -1.123 37.366 38.487 0.004 0.000 0.918 244 N HN 2.073 nan 8.380 nan 0.000 0.540 245 G N -1.531 107.265 108.800 -0.007 0.000 2.168 245 G HA2 -0.333 3.628 3.960 0.001 0.000 0.263 245 G HA3 -0.333 3.628 3.960 0.001 0.000 0.263 245 G C -0.171 174.726 174.900 -0.005 0.000 0.977 245 G CA 0.511 45.607 45.100 -0.007 0.000 0.659 245 G HN 0.464 nan 8.290 nan 0.000 0.533 246 Q N -0.323 119.475 119.800 -0.003 0.000 2.282 246 Q HA 0.605 4.946 4.340 0.001 0.000 0.260 246 Q C -0.135 175.864 176.000 -0.001 0.000 0.964 246 Q CA -0.737 55.066 55.803 -0.000 0.000 0.880 246 Q CB 1.773 30.514 28.738 0.005 0.000 1.286 246 Q HN 0.198 nan 8.270 nan 0.000 0.445 247 K N 1.466 121.866 120.400 -0.000 0.000 2.276 247 K HA 0.421 4.742 4.320 0.001 0.000 0.285 247 K C -0.594 176.010 176.600 0.007 0.000 1.062 247 K CA -0.240 56.047 56.287 -0.000 0.000 0.918 247 K CB 0.577 33.077 32.500 -0.001 0.000 1.055 247 K HN 0.495 nan 8.250 nan 0.000 0.477 248 V N -0.434 119.487 119.914 0.011 0.000 3.087 248 V HA 0.537 4.657 4.120 0.001 0.000 0.306 248 V C -0.748 175.364 176.094 0.029 0.000 1.187 248 V CA -1.276 61.037 62.300 0.022 0.000 0.999 248 V CB 1.875 33.718 31.823 0.033 0.000 1.049 248 V HN 0.558 nan 8.190 nan 0.000 0.431 249 K N 1.661 122.081 120.400 0.032 0.000 2.237 249 K HA 0.745 5.066 4.320 0.001 0.000 0.270 249 K C -0.044 176.592 176.600 0.059 0.000 1.015 249 K CA 0.092 56.401 56.287 0.037 0.000 0.949 249 K CB 1.378 33.895 32.500 0.028 0.000 0.976 249 K HN 0.928 nan 8.250 nan 0.000 0.472 250 S N 0.429 116.174 115.700 0.074 0.000 2.930 250 S HA 0.567 5.037 4.470 0.001 0.000 0.306 250 S C -1.775 172.883 174.600 0.096 0.000 1.238 250 S CA -0.568 57.700 58.200 0.112 0.000 1.000 250 S CB 1.057 64.406 63.200 0.250 0.000 1.342 250 S HN 0.426 nan 8.310 nan 0.000 0.575 251 V N -0.733 119.251 119.914 0.116 0.000 3.078 251 V HA 1.054 5.174 4.120 0.001 0.000 0.311 251 V C -0.656 175.515 176.094 0.128 0.000 1.138 251 V CA -0.456 61.895 62.300 0.085 0.000 1.007 251 V CB 1.053 32.903 31.823 0.044 0.000 1.045 251 V HN 1.361 nan 8.190 nan 0.000 0.432 252 A N 3.122 126.000 122.820 0.095 0.000 2.365 252 A HA 0.934 5.255 4.320 0.001 0.000 0.318 252 A C -0.828 176.794 177.584 0.063 0.000 1.091 252 A CA -0.755 51.344 52.037 0.104 0.000 0.763 252 A CB 1.290 20.338 19.000 0.079 0.000 1.248 252 A HN 0.946 nan 8.150 nan 0.000 0.442 253 I N 1.821 122.427 120.570 0.059 0.000 2.406 253 I HA 0.240 4.410 4.170 0.001 0.000 0.290 253 I C 0.199 176.341 176.117 0.041 0.000 0.999 253 I CA -0.359 60.966 61.300 0.041 0.000 1.124 253 I CB 1.896 39.916 38.000 0.033 0.000 1.289 253 I HN 0.835 nan 8.210 nan 0.000 0.441 254 N N 5.350 124.070 118.700 0.034 0.000 2.482 254 N HA 0.086 4.827 4.740 0.001 0.000 0.242 254 N C 0.606 176.137 175.510 0.034 0.000 1.100 254 N CA -0.401 52.668 53.050 0.032 0.000 0.946 254 N CB 0.444 38.946 38.487 0.026 0.000 1.227 254 N HN 0.506 nan 8.380 nan 0.000 0.508 255 N N 2.544 121.272 118.700 0.047 0.000 2.258 255 N HA -0.164 4.576 4.740 0.001 0.000 0.187 255 N C 0.325 175.874 175.510 0.066 0.000 1.012 255 N CA 1.014 54.105 53.050 0.068 0.000 0.870 255 N CB 0.030 38.564 38.487 0.078 0.000 0.977 255 N HN 0.633 nan 8.380 nan 0.000 0.434 256 D N -0.001 120.428 120.400 0.048 0.000 2.310 256 D HA -0.035 4.606 4.640 0.001 0.000 0.212 256 D C 1.478 177.794 176.300 0.026 0.000 0.965 256 D CA 0.662 54.688 54.000 0.043 0.000 0.879 256 D CB 0.100 40.922 40.800 0.036 0.000 0.921 256 D HN 0.342 nan 8.370 nan 0.000 0.510 257 R N -0.873 119.635 120.500 0.013 0.000 2.365 257 R HA 0.176 4.517 4.340 0.001 0.000 0.223 257 R C 0.395 176.669 176.300 -0.043 0.000 0.899 257 R CA -0.186 55.914 56.100 -0.001 0.000 1.059 257 R CB 0.533 30.840 30.300 0.011 0.000 1.086 257 R HN 0.047 nan 8.270 nan 0.000 0.522 258 C N 2.160 121.418 119.300 -0.069 0.000 2.514 258 C HA 0.282 4.743 4.460 0.001 0.000 0.392 258 C C 1.000 175.679 174.990 -0.518 0.000 1.294 258 C CA -0.539 58.376 59.018 -0.172 0.000 1.957 258 C CB -0.052 27.650 27.740 -0.063 0.000 2.541 258 C HN 0.426 nan 8.230 nan 0.000 0.569 259 M N 5.218 124.423 119.600 -0.658 0.000 2.692 259 M HA 0.396 4.877 4.480 0.001 0.000 0.372 259 M C 0.024 175.667 176.300 -1.095 0.000 1.192 259 M CA -0.560 54.064 55.300 -1.127 0.000 0.928 259 M CB -1.174 31.161 32.600 -0.442 0.000 1.366 259 M HN 0.667 nan 8.290 nan 0.000 0.517 260 Y N -2.000 118.322 120.300 0.035 0.000 3.617 260 Y HA -0.376 4.174 4.550 0.001 0.000 0.215 260 Y C 1.730 177.703 175.900 0.122 0.000 1.178 260 Y CA 0.150 58.285 58.100 0.060 0.000 1.517 260 Y CB -2.901 35.609 38.460 0.083 0.000 1.457 260 Y HN 0.793 nan 8.280 nan 0.000 0.615 261 C N -1.425 117.914 119.300 0.065 0.000 2.432 261 C HA 0.373 4.834 4.460 0.001 0.000 0.280 261 C C 2.524 177.610 174.990 0.159 0.000 1.353 261 C CA 0.505 59.572 59.018 0.080 0.000 1.766 261 C CB -0.639 27.086 27.740 -0.026 0.000 1.924 261 C HN 1.789 nan 8.230 nan 0.000 0.509 262 G N 1.180 110.061 108.800 0.134 0.000 2.159 262 G HA2 -0.368 3.593 3.960 0.001 0.000 0.256 262 G HA3 -0.368 3.593 3.960 0.001 0.000 0.256 262 G C 0.694 175.673 174.900 0.132 0.000 0.977 262 G CA 0.671 45.856 45.100 0.142 0.000 0.652 262 G HN 0.734 nan 8.290 nan 0.000 0.531 263 N N -0.146 118.599 118.700 0.076 0.000 2.223 263 N HA -0.174 4.567 4.740 0.001 0.000 0.185 263 N C 2.721 178.266 175.510 0.058 0.000 1.016 263 N CA 2.075 55.155 53.050 0.050 0.000 0.863 263 N CB -0.338 38.161 38.487 0.020 0.000 0.983 263 N HN 0.927 nan 8.380 nan 0.000 0.429 264 C N -0.460 118.881 119.300 0.069 0.000 2.422 264 C HA -0.059 4.401 4.460 0.001 0.000 0.279 264 C C 2.513 177.570 174.990 0.112 0.000 1.305 264 C CA 0.004 59.064 59.018 0.070 0.000 1.757 264 C CB -1.874 25.902 27.740 0.060 0.000 1.962 264 C HN 0.484 nan 8.230 nan 0.000 0.499 265 Y N 2.745 123.048 120.300 0.004 0.000 2.242 265 Y HA -0.017 4.534 4.550 0.001 0.000 0.291 265 Y C 2.565 178.493 175.900 0.045 0.000 1.137 265 Y CA 1.970 60.079 58.100 0.014 0.000 1.181 265 Y CB -1.012 37.446 38.460 -0.003 0.000 0.989 265 Y HN 0.329 nan 8.280 nan 0.000 0.527 266 T N 0.670 115.203 114.554 -0.035 0.000 2.759 266 T HA -0.178 4.173 4.350 0.001 0.000 0.269 266 T C 1.696 176.351 174.700 -0.075 0.000 1.042 266 T CA 1.807 63.852 62.100 -0.092 0.000 1.140 266 T CB -0.160 68.695 68.868 -0.020 0.000 0.864 266 T HN 0.247 nan 8.240 nan 0.000 0.455 267 M N -0.382 119.195 119.600 -0.038 0.000 2.501 267 M HA 0.267 4.747 4.480 0.001 0.000 0.261 267 M C 0.928 177.208 176.300 -0.033 0.000 1.129 267 M CA 0.070 55.355 55.300 -0.025 0.000 1.126 267 M CB -0.652 31.948 32.600 -0.001 0.000 1.359 267 M HN 0.253 nan 8.290 nan 0.000 0.471 268 c N 3.513 122.092 118.600 -0.034 0.000 2.442 268 c HA 0.465 5.035 4.570 0.001 0.000 0.335 268 c C -1.415 172.680 174.090 0.008 0.000 1.134 268 c CA -1.343 54.981 56.329 -0.007 0.000 1.344 268 c CB 1.265 43.793 42.510 0.031 0.000 1.956 268 c HN 0.205 nan 8.230 nan 0.000 0.438 269 P HA -0.063 nan 4.420 nan 0.000 0.226 269 P C 0.939 178.357 177.300 0.197 0.000 1.146 269 P CA 1.451 64.569 63.100 0.031 0.000 0.773 269 P CB 0.130 31.819 31.700 -0.019 0.000 0.772 270 A N -0.675 122.218 122.820 0.121 0.000 2.251 270 A HA 0.184 4.505 4.320 0.001 0.000 0.209 270 A C 1.443 179.070 177.584 0.070 0.000 1.187 270 A CA 0.096 52.181 52.037 0.079 0.000 0.823 270 A CB -0.730 18.284 19.000 0.022 0.000 0.846 270 A HN 0.173 nan 8.150 nan 0.000 0.486 271 L N 1.452 122.776 121.223 0.169 0.000 3.100 271 L HA 0.231 4.572 4.340 0.001 0.000 0.259 271 L C -2.402 174.441 176.870 -0.045 0.000 1.316 271 L CA -1.688 53.202 54.840 0.083 0.000 0.992 271 L CB 0.515 42.633 42.059 0.099 0.000 1.390 271 L HN 0.100 nan 8.230 nan 0.000 0.550 272 P HA -0.044 nan 4.420 nan 0.000 0.266 272 P C 0.431 177.422 177.300 -0.515 0.000 1.195 272 P CA 0.434 63.051 63.100 -0.805 0.000 0.768 272 P CB 1.309 32.745 31.700 -0.441 0.000 0.838 273 L N 0.536 121.401 121.223 -0.596 0.000 3.174 273 L HA 0.250 4.591 4.340 0.001 0.000 0.283 273 L C 0.625 177.262 176.870 -0.390 0.000 1.187 273 L CA -0.355 54.235 54.840 -0.417 0.000 1.018 273 L CB -0.107 41.707 42.059 -0.408 0.000 1.433 273 L HN 0.250 nan 8.230 nan 0.000 0.593 274 S N 0.636 116.139 115.700 -0.329 0.000 2.563 274 S HA 0.196 4.667 4.470 0.001 0.000 0.284 274 S C -0.243 174.332 174.600 -0.042 0.000 1.331 274 S CA -0.090 58.058 58.200 -0.086 0.000 1.047 274 S CB 0.712 63.924 63.200 0.020 0.000 0.859 274 S HN 0.513 nan 8.310 nan 0.000 0.514 275 D N 1.078 121.512 120.400 0.057 0.000 2.977 275 D HA 0.309 4.950 4.640 0.001 0.000 0.220 275 D C 1.005 177.347 176.300 0.070 0.000 1.267 275 D CA -0.279 53.736 54.000 0.026 0.000 0.884 275 D CB 1.557 42.355 40.800 -0.004 0.000 1.667 275 D HN 0.643 nan 8.370 nan 0.000 0.536 276 G N 1.616 110.433 108.800 0.030 0.000 2.421 276 G HA2 -0.246 3.715 3.960 0.001 0.000 0.216 276 G HA3 -0.246 3.715 3.960 0.001 0.000 0.216 276 G C 1.301 176.245 174.900 0.073 0.000 1.171 276 G CA 1.980 47.106 45.100 0.042 0.000 0.775 276 G HN 0.578 nan 8.290 nan 0.000 0.543 277 T N -2.146 112.435 114.554 0.045 0.000 3.035 277 T HA 0.239 4.590 4.350 0.001 0.000 0.259 277 T C 2.380 177.124 174.700 0.074 0.000 1.078 277 T CA 1.235 63.369 62.100 0.057 0.000 1.132 277 T CB 0.095 68.972 68.868 0.015 0.000 0.900 277 T HN 0.212 nan 8.240 nan 0.000 0.480 278 G N 1.651 110.476 108.800 0.042 0.000 2.394 278 G HA2 0.006 3.967 3.960 0.001 0.000 0.215 278 G HA3 0.006 3.967 3.960 0.001 0.000 0.215 278 G C 0.313 175.295 174.900 0.137 0.000 1.165 278 G CA 0.155 45.257 45.100 0.003 0.000 0.784 278 G HN 0.434 nan 8.290 nan 0.000 0.535 279 D N 0.394 120.927 120.400 0.222 0.000 2.382 279 D HA 0.504 5.144 4.640 0.001 0.000 0.240 279 D C 0.738 177.247 176.300 0.349 0.000 1.146 279 D CA 0.931 55.106 54.000 0.292 0.000 0.897 279 D CB 1.495 42.468 40.800 0.287 0.000 1.197 279 D HN 0.308 nan 8.370 nan 0.000 0.432 280 G N -0.493 108.457 108.800 0.250 0.000 2.588 280 G HA2 0.537 4.498 3.960 0.001 0.000 0.281 280 G HA3 0.537 4.498 3.960 0.001 0.000 0.281 280 G C -1.427 173.392 174.900 -0.135 0.000 1.223 280 G CA -0.646 44.416 45.100 -0.062 0.000 0.871 280 G HN 0.399 nan 8.290 nan 0.000 0.492 281 I N 0.743 121.127 120.570 -0.310 0.000 2.582 281 I HA 0.637 4.807 4.170 0.001 0.000 0.292 281 I C 0.127 176.138 176.117 -0.177 0.000 1.066 281 I CA -0.986 60.202 61.300 -0.187 0.000 1.053 281 I CB 2.296 40.206 38.000 -0.150 0.000 1.241 281 I HN 0.705 nan 8.210 nan 0.000 0.421 282 A N 6.990 129.759 122.820 -0.084 0.000 2.312 282 A HA 0.819 5.140 4.320 0.001 0.000 0.326 282 A C -0.659 176.910 177.584 -0.024 0.000 1.172 282 A CA -0.473 51.543 52.037 -0.035 0.000 0.821 282 A CB 0.666 19.663 19.000 -0.005 0.000 1.166 282 A HN 0.641 nan 8.150 nan 0.000 0.493 283 I N 2.553 123.127 120.570 0.008 0.000 2.354 283 I HA 0.356 4.527 4.170 0.001 0.000 0.292 283 I C -0.232 175.922 176.117 0.060 0.000 0.989 283 I CA 0.053 61.372 61.300 0.032 0.000 1.188 283 I CB 1.506 39.538 38.000 0.054 0.000 1.342 283 I HN 0.635 nan 8.210 nan 0.000 0.457 284 M N 6.911 126.544 119.600 0.055 0.000 2.598 284 M HA 0.735 5.216 4.480 0.001 0.000 0.317 284 M C -0.669 175.679 176.300 0.080 0.000 1.179 284 M CA -0.956 54.385 55.300 0.069 0.000 0.936 284 M CB 2.659 35.293 32.600 0.056 0.000 1.713 284 M HN 0.428 nan 8.290 nan 0.000 0.460 285 V N -2.076 117.894 119.914 0.094 0.000 3.159 285 V HA 0.991 5.112 4.120 0.001 0.000 0.308 285 V C 0.181 176.322 176.094 0.078 0.000 1.190 285 V CA -0.009 62.334 62.300 0.071 0.000 1.037 285 V CB 1.329 33.187 31.823 0.057 0.000 1.060 285 V HN 1.118 nan 8.190 nan 0.000 0.437 286 G N 0.005 108.817 108.800 0.020 0.000 2.157 286 G HA2 0.026 3.986 3.960 0.001 0.000 0.248 286 G HA3 0.026 3.986 3.960 0.001 0.000 0.248 286 G C 0.597 175.518 174.900 0.034 0.000 0.979 286 G CA 0.263 45.375 45.100 0.019 0.000 0.650 286 G HN 2.059 nan 8.290 nan 0.000 0.529 287 G N -0.337 108.479 108.800 0.026 0.000 2.502 287 G HA2 0.820 4.781 3.960 0.001 0.000 0.305 287 G HA3 0.820 4.781 3.960 0.001 0.000 0.305 287 G C -0.229 174.646 174.900 -0.041 0.000 1.190 287 G CA 0.117 45.219 45.100 0.004 0.000 0.933 287 G HN 1.225 nan 8.290 nan 0.000 0.503 288 K N -0.895 119.460 120.400 -0.075 0.000 2.610 288 K HA 0.336 4.657 4.320 0.001 0.000 0.278 288 K C -0.667 175.867 176.600 -0.110 0.000 0.964 288 K CA -0.851 55.389 56.287 -0.078 0.000 0.859 288 K CB 1.043 33.509 32.500 -0.057 0.000 1.434 288 K HN 0.294 nan 8.250 nan 0.000 0.410 289 I N 0.417 120.930 120.570 -0.095 0.000 3.790 289 I HA -0.016 4.154 4.170 0.001 0.000 0.305 289 I C 0.867 176.936 176.117 -0.080 0.000 1.253 289 I CA -0.247 60.991 61.300 -0.103 0.000 1.355 289 I CB 0.694 38.638 38.000 -0.093 0.000 1.137 289 I HN 0.737 nan 8.210 nan 0.000 0.435 290 S N 1.303 116.967 115.700 -0.060 0.000 2.589 290 S HA 0.135 4.605 4.470 0.001 0.000 0.265 290 S C 0.583 175.152 174.600 -0.052 0.000 1.342 290 S CA -0.325 57.847 58.200 -0.047 0.000 1.005 290 S CB 0.603 63.785 63.200 -0.031 0.000 0.909 290 S HN 0.259 nan 8.310 nan 0.000 0.555 291 N N 0.200 118.873 118.700 -0.045 0.000 2.238 291 N HA 0.073 4.814 4.740 0.001 0.000 0.222 291 N C -0.063 175.423 175.510 -0.041 0.000 1.133 291 N CA -0.102 52.919 53.050 -0.048 0.000 0.854 291 N CB 0.195 38.655 38.487 -0.044 0.000 1.041 291 N HN 0.589 nan 8.380 nan 0.000 0.510 292 R N 1.834 122.314 120.500 -0.033 0.000 2.404 292 R HA 0.055 4.395 4.340 0.001 0.000 0.315 292 R C 1.033 177.313 176.300 -0.033 0.000 1.032 292 R CA 0.287 56.370 56.100 -0.028 0.000 0.992 292 R CB -0.117 30.176 30.300 -0.012 0.000 0.959 292 R HN 0.170 nan 8.270 nan 0.000 0.428 293 I N 0.564 121.108 120.570 -0.042 0.000 4.823 293 I HA -0.493 3.677 4.170 0.001 0.000 0.040 293 I C -0.026 176.060 176.117 -0.052 0.000 0.632 293 I CA 1.602 62.874 61.300 -0.046 0.000 0.503 293 I CB -1.130 36.847 38.000 -0.038 0.000 0.507 293 I HN 0.573 nan 8.210 nan 0.000 0.153 294 K N 2.350 122.717 120.400 -0.056 0.000 2.098 294 K HA 0.576 4.897 4.320 0.001 0.000 0.258 294 K C -0.230 176.325 176.600 -0.075 0.000 0.973 294 K CA -0.292 55.947 56.287 -0.079 0.000 0.898 294 K CB 1.668 34.107 32.500 -0.102 0.000 1.057 294 K HN 0.356 nan 8.250 nan 0.000 0.447 295 V N -0.472 119.392 119.914 -0.084 0.000 3.237 295 V HA 0.239 4.360 4.120 0.001 0.000 0.305 295 V C -1.919 174.114 176.094 -0.101 0.000 1.096 295 V CA -1.401 60.847 62.300 -0.085 0.000 1.130 295 V CB -0.228 31.544 31.823 -0.084 0.000 1.048 295 V HN 0.627 nan 8.190 nan 0.000 0.484 296 P HA 0.280 nan 4.420 nan 0.000 0.270 296 P C -0.473 176.706 177.300 -0.202 0.000 1.223 296 P CA 0.092 63.101 63.100 -0.152 0.000 0.785 296 P CB 0.995 32.594 31.700 -0.168 0.000 0.923 297 S N -0.363 115.207 115.700 -0.217 0.000 2.596 297 S HA 0.627 5.098 4.470 0.001 0.000 0.270 297 S C -0.777 173.691 174.600 -0.220 0.000 1.155 297 S CA -0.824 57.238 58.200 -0.230 0.000 0.827 297 S CB 0.641 63.801 63.200 -0.067 0.000 1.130 297 S HN 0.201 nan 8.310 nan 0.000 0.467 298 F N 2.264 122.227 119.950 0.021 0.000 2.382 298 F HA 0.507 5.035 4.527 0.001 0.000 0.331 298 F C 1.505 177.329 175.800 0.041 0.000 1.121 298 F CA -0.338 57.681 58.000 0.031 0.000 1.183 298 F CB 1.271 40.308 39.000 0.061 0.000 1.207 298 F HN 0.789 nan 8.300 nan 0.000 0.555 299 S N 1.984 117.835 115.700 0.252 0.000 2.592 299 S HA 0.444 4.915 4.470 0.001 0.000 0.271 299 S C -0.738 173.954 174.600 0.153 0.000 1.326 299 S CA -1.028 57.267 58.200 0.158 0.000 1.024 299 S CB 0.977 64.242 63.200 0.108 0.000 0.921 299 S HN 0.386 nan 8.310 nan 0.000 0.527 300 K N 1.421 121.898 120.400 0.128 0.000 2.259 300 K HA 0.439 4.760 4.320 0.001 0.000 0.252 300 K C -0.992 175.623 176.600 0.024 0.000 0.936 300 K CA -0.907 55.411 56.287 0.052 0.000 0.810 300 K CB 1.777 34.268 32.500 -0.015 0.000 1.143 300 K HN 0.504 nan 8.250 nan 0.000 0.427 301 V N 3.074 122.984 119.914 -0.006 0.000 2.446 301 V HA -0.021 4.100 4.120 0.001 0.000 0.276 301 V C 1.417 177.535 176.094 0.040 0.000 1.030 301 V CA -0.012 62.297 62.300 0.016 0.000 1.033 301 V CB 0.383 32.205 31.823 -0.002 0.000 0.993 301 V HN 0.693 nan 8.190 nan 0.000 0.477 302 V N 3.172 123.160 119.914 0.122 0.000 3.570 302 V HA 0.353 4.474 4.120 0.001 0.000 0.257 302 V C 0.357 176.614 176.094 0.271 0.000 1.272 302 V CA 0.122 62.582 62.300 0.267 0.000 1.079 302 V CB 0.824 32.850 31.823 0.338 0.000 0.829 302 V HN 0.453 nan 8.190 nan 0.000 0.454 303 V N 1.289 121.300 119.914 0.162 0.000 2.419 303 V HA 0.763 4.884 4.120 0.001 0.000 0.287 303 V C 1.270 177.404 176.094 0.066 0.000 1.017 303 V CA 0.293 62.669 62.300 0.127 0.000 0.844 303 V CB 0.842 32.736 31.823 0.120 0.000 1.011 303 V HN 0.311 nan 8.190 nan 0.000 0.429 304 A N 4.411 127.258 122.820 0.045 0.000 1.933 304 A HA 0.091 4.411 4.320 0.001 0.000 0.218 304 A C 0.481 178.120 177.584 0.091 0.000 1.175 304 A CA 1.639 53.691 52.037 0.024 0.000 0.628 304 A CB -0.011 18.960 19.000 -0.049 0.000 0.814 304 A HN 0.755 nan 8.150 nan 0.000 0.444 305 F N -0.771 119.136 119.950 -0.070 0.000 2.630 305 F HA 0.458 4.986 4.527 0.001 0.000 0.325 305 F C -0.811 174.983 175.800 -0.010 0.000 1.184 305 F CA -1.202 56.763 58.000 -0.058 0.000 1.011 305 F CB 1.905 40.837 39.000 -0.113 0.000 1.268 305 F HN 0.152 nan 8.300 nan 0.000 0.480 306 V N 4.324 123.900 119.914 -0.563 0.000 2.680 306 V HA 0.816 4.936 4.120 0.001 0.000 0.309 306 V C -2.797 172.812 176.094 -0.807 0.000 1.052 306 V CA -2.376 59.649 62.300 -0.458 0.000 0.908 306 V CB 1.726 33.446 31.823 -0.171 0.000 1.001 306 V HN 0.582 nan 8.190 nan 0.000 0.431 307 P HA 0.245 nan 4.420 nan 0.000 0.277 307 P C -0.784 176.476 177.300 -0.067 0.000 1.240 307 P CA -0.320 62.660 63.100 -0.200 0.000 0.798 307 P CB 0.697 32.421 31.700 0.039 0.000 0.979 308 N N 1.748 120.464 118.700 0.026 0.000 2.497 308 N HA 0.105 4.845 4.740 0.001 0.000 0.271 308 N C -0.111 175.226 175.510 -0.288 0.000 1.142 308 N CA 0.303 53.396 53.050 0.072 0.000 0.965 308 N CB 0.265 38.929 38.487 0.295 0.000 1.077 308 N HN 0.400 nan 8.380 nan 0.000 0.462 309 E N 2.048 121.727 120.200 -0.869 0.000 3.386 309 E HA 0.252 4.603 4.350 0.001 0.000 0.236 309 E C -2.494 173.443 176.600 -1.105 0.000 1.227 309 E CA -1.457 54.523 56.400 -0.699 0.000 0.970 309 E CB 1.224 30.700 29.700 -0.373 0.000 1.343 309 E HN 0.315 nan 8.360 nan 0.000 0.397 310 P HA 0.003 nan 4.420 nan 0.000 0.269 310 P C -1.720 175.330 177.300 -0.417 0.000 1.209 310 P CA -0.741 61.781 63.100 -0.962 0.000 0.776 310 P CB 0.429 31.898 31.700 -0.384 0.000 0.876 311 P HA 0.214 nan 4.420 nan 0.000 0.267 311 P C 0.517 177.930 177.300 0.189 0.000 1.289 311 P CA 0.545 63.625 63.100 -0.033 0.000 0.866 311 P CB 0.794 32.527 31.700 0.055 0.000 1.309 312 R N -1.007 119.543 120.500 0.084 0.000 2.565 312 R HA 0.142 4.483 4.340 0.001 0.000 0.347 312 R C -0.186 176.319 176.300 0.340 0.000 1.010 312 R CA -0.423 55.829 56.100 0.252 0.000 1.126 312 R CB 0.060 30.426 30.300 0.110 0.000 1.331 312 R HN 0.079 nan 8.270 nan 0.000 0.552 313 W N 1.305 122.593 121.300 -0.021 0.000 7.479 313 W HA -0.131 4.530 4.660 0.001 0.000 0.423 313 W C -1.867 174.636 176.519 -0.027 0.000 1.709 313 W CA -0.360 56.966 57.345 -0.031 0.000 1.205 313 W CB -0.934 28.492 29.460 -0.057 0.000 2.942 313 W HN 0.158 nan 8.180 nan 0.000 1.617 314 P HA -0.230 nan 4.420 nan 0.000 0.215 314 P C 1.742 179.083 177.300 0.069 0.000 1.157 314 P CA 3.030 66.172 63.100 0.070 0.000 0.874 314 P CB -0.009 31.706 31.700 0.026 0.000 0.790 315 T N -0.246 114.342 114.554 0.057 0.000 2.652 315 T HA -0.200 4.150 4.350 0.001 0.000 0.267 315 T C 1.733 176.469 174.700 0.061 0.000 1.039 315 T CA 1.497 63.627 62.100 0.049 0.000 1.153 315 T CB -0.820 68.066 68.868 0.031 0.000 0.863 315 T HN 0.071 nan 8.240 nan 0.000 0.428 316 M N 1.603 121.254 119.600 0.085 0.000 2.086 316 M HA -0.025 4.456 4.480 0.001 0.000 0.261 316 M C 2.512 178.848 176.300 0.059 0.000 1.067 316 M CA 2.036 57.376 55.300 0.066 0.000 1.116 316 M CB -1.017 31.631 32.600 0.081 0.000 1.348 316 M HN 0.276 nan 8.290 nan 0.000 0.407 317 A N 0.848 123.716 122.820 0.080 0.000 1.902 317 A HA -0.180 4.141 4.320 0.001 0.000 0.217 317 A C 2.047 179.664 177.584 0.055 0.000 1.181 317 A CA 1.623 53.697 52.037 0.061 0.000 0.623 317 A CB -0.538 18.508 19.000 0.077 0.000 0.818 317 A HN 0.467 nan 8.150 nan 0.000 0.443 318 K N -0.122 120.313 120.400 0.057 0.000 2.097 318 K HA 0.004 4.324 4.320 0.001 0.000 0.205 318 K C 1.805 178.438 176.600 0.055 0.000 1.050 318 K CA 1.150 57.468 56.287 0.052 0.000 0.938 318 K CB -0.613 31.916 32.500 0.048 0.000 0.718 318 K HN 0.628 nan 8.250 nan 0.000 0.442 319 I N 0.627 121.232 120.570 0.058 0.000 2.226 319 I HA -0.247 3.923 4.170 0.001 0.000 0.245 319 I C 2.217 178.378 176.117 0.073 0.000 1.100 319 I CA 0.828 62.167 61.300 0.066 0.000 1.374 319 I CB -0.279 37.762 38.000 0.069 0.000 1.057 319 I HN -0.164 nan 8.210 nan 0.000 0.413 320 V N 1.000 120.952 119.914 0.062 0.000 2.295 320 V HA -0.327 3.793 4.120 0.001 0.000 0.246 320 V C 2.514 178.648 176.094 0.067 0.000 1.049 320 V CA 2.047 64.385 62.300 0.062 0.000 1.024 320 V CB -0.705 31.141 31.823 0.038 0.000 0.648 320 V HN 0.414 nan 8.190 nan 0.000 0.447 321 K N 0.254 120.690 120.400 0.059 0.000 2.097 321 K HA -0.267 4.054 4.320 0.001 0.000 0.206 321 K C 2.220 178.857 176.600 0.062 0.000 1.049 321 K CA 1.733 58.055 56.287 0.058 0.000 0.933 321 K CB -0.106 32.425 32.500 0.052 0.000 0.717 321 K HN 0.268 nan 8.250 nan 0.000 0.442 322 K N 1.304 121.742 120.400 0.062 0.000 2.026 322 K HA -0.078 4.243 4.320 0.001 0.000 0.208 322 K C 1.756 178.404 176.600 0.080 0.000 1.048 322 K CA 1.511 57.833 56.287 0.059 0.000 0.929 322 K CB -0.275 32.256 32.500 0.052 0.000 0.713 322 K HN 0.217 nan 8.250 nan 0.000 0.439 323 I N -0.112 120.524 120.570 0.110 0.000 2.179 323 I HA -0.269 3.901 4.170 0.001 0.000 0.242 323 I C 2.061 178.285 176.117 0.180 0.000 1.088 323 I CA 1.037 62.447 61.300 0.183 0.000 1.357 323 I CB -0.278 37.858 38.000 0.227 0.000 1.051 323 I HN -0.055 nan 8.210 nan 0.000 0.409 324 V N 0.794 120.787 119.914 0.131 0.000 2.343 324 V HA -0.283 3.838 4.120 0.001 0.000 0.247 324 V C 2.363 178.517 176.094 0.101 0.000 1.051 324 V CA 1.933 64.317 62.300 0.139 0.000 1.036 324 V CB -0.682 31.199 31.823 0.098 0.000 0.654 324 V HN 0.442 nan 8.190 nan 0.000 0.451 325 E N -0.161 120.072 120.200 0.056 0.000 2.031 325 E HA -0.188 4.163 4.350 0.001 0.000 0.193 325 E C 2.254 178.833 176.600 -0.035 0.000 0.994 325 E CA 1.666 58.071 56.400 0.007 0.000 0.800 325 E CB -0.271 29.439 29.700 0.017 0.000 0.752 325 E HN 0.451 nan 8.360 nan 0.000 0.447 326 V N 0.843 120.760 119.914 0.004 0.000 2.343 326 V HA -0.278 3.843 4.120 0.001 0.000 0.247 326 V C 2.116 178.072 176.094 -0.230 0.000 1.051 326 V CA 2.028 64.323 62.300 -0.009 0.000 1.036 326 V CB -0.640 31.259 31.823 0.126 0.000 0.654 326 V HN 0.351 nan 8.190 nan 0.000 0.451 327 Y N 1.679 121.690 120.300 -0.481 0.000 2.145 327 Y HA -0.214 4.337 4.550 0.001 0.000 0.286 327 Y C 2.405 177.882 175.900 -0.705 0.000 1.145 327 Y CA 1.855 59.308 58.100 -1.078 0.000 1.148 327 Y CB -0.518 37.562 38.460 -0.635 0.000 0.981 327 Y HN 0.128 nan 8.280 nan 0.000 0.507 328 A N 0.252 122.668 122.820 -0.673 0.000 1.978 328 A HA -0.250 4.071 4.320 0.001 0.000 0.220 328 A C 2.059 179.344 177.584 -0.499 0.000 1.170 328 A CA 2.072 53.722 52.037 -0.645 0.000 0.636 328 A CB -0.846 17.991 19.000 -0.271 0.000 0.810 328 A HN 0.712 nan 8.150 nan 0.000 0.448 329 E N -0.259 119.717 120.200 -0.374 0.000 2.122 329 E HA -0.114 4.236 4.350 0.001 0.000 0.190 329 E C 1.413 177.865 176.600 -0.246 0.000 0.977 329 E CA 1.552 57.804 56.400 -0.245 0.000 0.820 329 E CB -0.214 29.403 29.700 -0.138 0.000 0.770 329 E HN 0.458 nan 8.360 nan 0.000 0.462 330 D N -0.394 119.804 120.400 -0.337 0.000 2.392 330 D HA 0.258 4.899 4.640 0.001 0.000 0.206 330 D C -0.044 176.084 176.300 -0.287 0.000 1.046 330 D CA 0.551 54.437 54.000 -0.190 0.000 0.865 330 D CB 0.307 41.162 40.800 0.092 0.000 0.969 330 D HN 0.295 nan 8.370 nan 0.000 0.509 331 A N 0.391 122.787 122.820 -0.707 0.000 2.322 331 A HA 0.551 4.871 4.320 0.001 0.000 0.269 331 A C 0.232 177.654 177.584 -0.271 0.000 1.094 331 A CA -0.377 51.333 52.037 -0.544 0.000 0.807 331 A CB 0.490 18.973 19.000 -0.862 0.000 1.047 331 A HN 0.172 nan 8.150 nan 0.000 0.487 332 R N 0.572 121.027 120.500 -0.075 0.000 2.543 332 R HA 0.295 4.636 4.340 0.001 0.000 0.268 332 R C 0.075 176.336 176.300 -0.065 0.000 1.067 332 R CA -0.753 55.321 56.100 -0.043 0.000 1.142 332 R CB 0.713 31.040 30.300 0.045 0.000 1.110 332 R HN 0.771 nan 8.270 nan 0.000 0.549 333 K N 1.358 121.705 120.400 -0.089 0.000 2.524 333 K HA -0.172 4.149 4.320 0.001 0.000 0.279 333 K C -0.542 176.014 176.600 -0.073 0.000 0.993 333 K CA 0.765 56.917 56.287 -0.224 0.000 1.030 333 K CB 0.118 32.431 32.500 -0.313 0.000 0.891 333 K HN 0.626 nan 8.250 nan 0.000 0.488 334 Y N -0.798 119.502 120.300 -0.000 0.000 4.936 334 Y HA -0.291 4.259 4.550 0.001 0.000 0.260 334 Y C -0.192 175.740 175.900 0.053 0.000 0.928 334 Y CA 0.767 58.880 58.100 0.021 0.000 1.869 334 Y CB -1.251 37.217 38.460 0.012 0.000 1.344 334 Y HN 0.669 nan 8.280 nan 0.000 0.521 335 E N 2.523 122.830 120.200 0.177 0.000 2.180 335 E HA 0.206 4.557 4.350 0.001 0.000 0.283 335 E C 0.326 177.099 176.600 0.289 0.000 1.061 335 E CA -0.582 55.947 56.400 0.215 0.000 0.861 335 E CB 0.557 30.393 29.700 0.226 0.000 1.056 335 E HN 0.053 nan 8.360 nan 0.000 0.407 336 R N 2.511 123.137 120.500 0.209 0.000 2.637 336 R HA 0.172 4.513 4.340 0.001 0.000 0.269 336 R C 1.555 177.922 176.300 0.112 0.000 1.089 336 R CA -0.159 56.017 56.100 0.126 0.000 1.177 336 R CB 0.364 30.689 30.300 0.042 0.000 1.091 336 R HN 0.629 nan 8.270 nan 0.000 0.540 337 I N 0.829 121.268 120.570 -0.217 0.000 2.194 337 I HA -0.281 3.890 4.170 0.001 0.000 0.246 337 I C 2.244 178.409 176.117 0.080 0.000 1.093 337 I CA 2.001 63.189 61.300 -0.186 0.000 1.355 337 I CB -0.557 37.235 38.000 -0.346 0.000 1.046 337 I HN 0.799 nan 8.210 nan 0.000 0.413 338 G N 0.481 109.279 108.800 -0.004 0.000 2.418 338 G HA2 -0.234 3.727 3.960 0.001 0.000 0.217 338 G HA3 -0.234 3.727 3.960 0.001 0.000 0.217 338 G C 1.228 176.138 174.900 0.016 0.000 1.158 338 G CA 0.892 45.978 45.100 -0.023 0.000 0.771 338 G HN 0.303 nan 8.290 nan 0.000 0.545 339 D N -0.119 120.329 120.400 0.080 0.000 2.123 339 D HA -0.130 4.510 4.640 0.001 0.000 0.196 339 D C 1.876 178.292 176.300 0.194 0.000 0.992 339 D CA 0.946 55.012 54.000 0.110 0.000 0.833 339 D CB -0.435 40.442 40.800 0.129 0.000 0.954 339 D HN 0.524 nan 8.370 nan 0.000 0.455 340 W N 1.807 123.143 121.300 0.059 0.000 2.355 340 W HA -0.094 4.567 4.660 0.001 0.000 0.309 340 W C 2.063 178.570 176.519 -0.020 0.000 1.206 340 W CA 1.047 58.438 57.345 0.077 0.000 1.284 340 W CB -0.638 28.949 29.460 0.212 0.000 1.145 340 W HN -0.121 nan 8.180 nan 0.000 0.502 341 I N -0.111 120.234 120.570 -0.375 0.000 2.226 341 I HA -0.370 3.801 4.170 0.001 0.000 0.245 341 I C 2.832 178.572 176.117 -0.629 0.000 1.100 341 I CA 1.902 62.693 61.300 -0.848 0.000 1.374 341 I CB -1.022 36.297 38.000 -1.135 0.000 1.057 341 I HN 0.156 nan 8.210 nan 0.000 0.413 342 H N 1.619 120.443 119.070 -0.409 0.000 2.422 342 H HA -0.168 4.388 4.556 0.001 0.000 0.298 342 H C 2.320 177.537 175.328 -0.185 0.000 1.098 342 H CA 1.500 57.395 56.048 -0.255 0.000 1.315 342 H CB 0.057 29.750 29.762 -0.117 0.000 1.382 342 H HN 0.221 nan 8.280 nan 0.000 0.523 343 R N 1.026 121.482 120.500 -0.075 0.000 2.062 343 R HA -0.059 4.282 4.340 0.001 0.000 0.226 343 R C 2.658 178.871 176.300 -0.146 0.000 1.125 343 R CA 1.334 57.404 56.100 -0.050 0.000 0.966 343 R CB -0.217 30.128 30.300 0.075 0.000 0.861 343 R HN 0.530 nan 8.270 nan 0.000 0.433 344 I N -2.251 118.172 120.570 -0.246 0.000 2.876 344 I HA 0.261 4.432 4.170 0.001 0.000 0.264 344 I C 0.704 176.682 176.117 -0.232 0.000 1.204 344 I CA 0.686 61.850 61.300 -0.226 0.000 1.485 344 I CB -0.103 37.718 38.000 -0.298 0.000 1.103 344 I HN 0.211 nan 8.210 nan 0.000 0.446 345 G N 0.376 108.967 108.800 -0.349 0.000 2.663 345 G HA2 -0.244 3.717 3.960 0.001 0.000 0.686 345 G HA3 -0.244 3.717 3.960 0.001 0.000 0.686 345 G C -0.488 174.248 174.900 -0.273 0.000 1.246 345 G CA -0.198 44.735 45.100 -0.279 0.000 0.795 345 G HN 0.415 nan 8.290 nan 0.000 0.627 346 W N 0.438 121.710 121.300 -0.046 0.000 2.381 346 W HA 0.005 4.666 4.660 0.001 0.000 0.301 346 W C 2.786 179.395 176.519 0.151 0.000 1.205 346 W CA 1.421 58.798 57.345 0.054 0.000 1.285 346 W CB 0.048 29.538 29.460 0.049 0.000 1.133 346 W HN 0.835 nan 8.180 nan 0.000 0.521 347 E N -0.593 119.730 120.200 0.205 0.000 2.153 347 E HA -0.160 4.190 4.350 0.001 0.000 0.194 347 E C 1.621 178.333 176.600 0.187 0.000 0.988 347 E CA 1.850 58.285 56.400 0.059 0.000 0.811 347 E CB -1.238 28.441 29.700 -0.036 0.000 0.746 347 E HN 0.172 nan 8.360 nan 0.000 0.466 348 T N 1.025 115.661 114.554 0.136 0.000 2.857 348 T HA -0.061 4.289 4.350 0.001 0.000 0.266 348 T C 1.327 176.084 174.700 0.095 0.000 1.048 348 T CA 1.051 63.216 62.100 0.108 0.000 1.139 348 T CB -0.463 68.420 68.868 0.025 0.000 0.874 348 T HN 0.239 nan 8.240 nan 0.000 0.455 349 F N 1.149 121.034 119.950 -0.107 0.000 2.095 349 F HA -0.150 4.377 4.527 0.000 0.000 0.298 349 F C 1.899 177.699 175.800 -0.000 0.000 1.104 349 F CA 1.145 59.018 58.000 -0.212 0.000 1.232 349 F CB -0.566 38.208 39.000 -0.376 0.000 0.987 349 F HN 0.162 nan 8.300 nan 0.000 0.475 350 Y N 0.301 120.669 120.300 0.113 0.000 2.200 350 Y HA -0.180 4.370 4.550 0.000 0.000 0.290 350 Y C 2.557 178.552 175.900 0.158 0.000 1.137 350 Y CA 1.723 59.884 58.100 0.103 0.000 1.163 350 Y CB -0.702 37.901 38.460 0.237 0.000 0.988 350 Y HN 0.159 nan 8.280 nan 0.000 0.518 351 E N 0.646 121.070 120.200 0.374 0.000 2.077 351 E HA -0.194 4.156 4.350 0.001 0.000 0.193 351 E C 1.887 178.557 176.600 0.116 0.000 0.989 351 E CA 1.641 58.194 56.400 0.255 0.000 0.800 351 E CB -0.028 29.820 29.700 0.246 0.000 0.746 351 E HN 0.305 nan 8.360 nan 0.000 0.452 352 K N -0.794 119.650 120.400 0.073 0.000 2.062 352 K HA -0.068 4.252 4.320 0.001 0.000 0.205 352 K C 2.275 178.880 176.600 0.009 0.000 1.051 352 K CA 1.671 57.995 56.287 0.062 0.000 0.941 352 K CB -0.148 32.428 32.500 0.127 0.000 0.719 352 K HN 0.328 nan 8.250 nan 0.000 0.440 353 T N -2.754 111.726 114.554 -0.124 0.000 3.043 353 T HA 0.088 4.438 4.350 0.001 0.000 0.263 353 T C 1.502 176.176 174.700 -0.044 0.000 1.094 353 T CA 0.704 62.716 62.100 -0.147 0.000 1.127 353 T CB 0.093 68.699 68.868 -0.435 0.000 0.905 353 T HN 0.358 nan 8.240 nan 0.000 0.490 354 G N 1.387 110.195 108.800 0.014 0.000 2.148 354 G HA2 -0.216 3.745 3.960 0.001 0.000 0.254 354 G HA3 -0.216 3.745 3.960 0.001 0.000 0.254 354 G C -0.032 174.940 174.900 0.120 0.000 0.981 354 G CA 0.186 45.330 45.100 0.073 0.000 0.670 354 G HN 0.653 nan 8.290 nan 0.000 0.528 355 L N 0.077 121.381 121.223 0.135 0.000 2.426 355 L HA 0.455 4.796 4.340 0.001 0.000 0.271 355 L C 0.858 177.972 176.870 0.408 0.000 1.169 355 L CA -0.467 54.512 54.840 0.231 0.000 0.836 355 L CB 0.681 42.846 42.059 0.176 0.000 1.112 355 L HN 0.144 nan 8.230 nan 0.000 0.465 356 E N 1.686 122.084 120.200 0.328 0.000 2.257 356 E HA 0.154 4.505 4.350 0.001 0.000 0.278 356 E C -0.989 175.825 176.600 0.356 0.000 1.049 356 E CA -0.134 56.456 56.400 0.316 0.000 0.876 356 E CB 0.649 30.474 29.700 0.208 0.000 1.035 356 E HN 0.262 nan 8.360 nan 0.000 0.419 357 F N 3.776 123.797 119.950 0.120 0.000 2.404 357 F HA 0.392 4.921 4.527 0.003 0.000 0.345 357 F C -0.097 175.702 175.800 -0.002 0.000 1.110 357 F CA -0.343 57.594 58.000 -0.105 0.000 1.130 357 F CB 0.746 39.411 39.000 -0.559 0.000 1.129 357 F HN 0.412 nan 8.300 nan 0.000 0.500 358 S N 4.506 119.801 115.700 -0.674 0.000 2.599 358 S HA 0.250 4.720 4.470 0.001 0.000 0.294 358 S C 0.785 174.957 174.600 -0.713 0.000 1.094 358 S CA -0.489 57.465 58.200 -0.410 0.000 0.931 358 S CB 1.113 64.243 63.200 -0.117 0.000 1.093 358 S HN 0.841 nan 8.310 nan 0.000 0.488 359 H N 0.735 119.561 119.070 -0.407 0.000 2.518 359 H HA -0.084 4.472 4.556 0.001 0.000 0.289 359 H C 1.019 176.155 175.328 -0.320 0.000 1.051 359 H CA 1.925 57.772 56.048 -0.336 0.000 1.280 359 H CB -0.880 28.723 29.762 -0.266 0.000 1.380 359 H HN 0.882 nan 8.280 nan 0.000 0.566 360 H N -0.032 118.604 119.070 -0.725 0.000 2.489 360 H HA -0.017 4.540 4.556 0.001 0.000 0.293 360 H C 1.877 177.051 175.328 -0.255 0.000 1.066 360 H CA 1.395 57.172 56.048 -0.451 0.000 1.305 360 H CB 0.076 29.609 29.762 -0.381 0.000 1.386 360 H HN 0.374 nan 8.280 nan 0.000 0.551 361 C N 0.587 119.742 119.300 -0.241 0.000 2.562 361 C HA 0.147 4.608 4.460 0.001 0.000 0.266 361 C C 0.993 175.943 174.990 -0.065 0.000 1.382 361 C CA -0.326 58.586 59.018 -0.177 0.000 1.742 361 C CB -1.013 26.547 27.740 -0.300 0.000 1.812 361 C HN 0.345 nan 8.230 nan 0.000 0.559 362 I N 2.147 122.701 120.570 -0.026 0.000 2.396 362 I HA 0.101 4.272 4.170 0.001 0.000 0.289 362 I C 0.141 176.356 176.117 0.163 0.000 1.056 362 I CA 0.028 61.400 61.300 0.119 0.000 1.365 362 I CB 0.186 38.263 38.000 0.128 0.000 1.407 362 I HN 0.115 nan 8.210 nan 0.000 0.509 363 D N 6.110 126.631 120.400 0.201 0.000 2.488 363 D HA -0.045 4.596 4.640 0.001 0.000 0.238 363 D C 0.136 176.618 176.300 0.302 0.000 1.138 363 D CA 0.349 54.463 54.000 0.190 0.000 0.873 363 D CB 0.776 41.642 40.800 0.109 0.000 1.183 363 D HN 0.630 nan 8.370 nan 0.000 0.458 364 D N 2.098 122.648 120.400 0.249 0.000 2.602 364 D HA 0.002 4.643 4.640 0.001 0.000 0.265 364 D C -0.379 176.067 176.300 0.244 0.000 1.454 364 D CA -0.528 53.633 54.000 0.268 0.000 0.795 364 D CB -1.162 39.767 40.800 0.216 0.000 1.140 364 D HN 0.151 nan 8.370 nan 0.000 0.486 365 F N 3.210 123.191 119.950 0.052 0.000 2.335 365 F HA 0.476 5.003 4.527 0.001 0.000 0.365 365 F C 0.790 176.595 175.800 0.009 0.000 1.122 365 F CA -0.265 57.745 58.000 0.018 0.000 1.151 365 F CB 0.129 39.123 39.000 -0.009 0.000 1.282 365 F HN -0.056 nan 8.300 nan 0.000 0.513 366 R N 2.674 122.926 120.500 -0.414 0.000 3.773 366 R HA -0.263 4.078 4.340 0.001 0.000 0.514 366 R C 0.743 176.936 176.300 -0.178 0.000 0.241 366 R CA 0.771 56.637 56.100 -0.390 0.000 1.604 366 R CB -0.742 29.158 30.300 -0.666 0.000 1.012 366 R HN 0.543 nan 8.270 nan 0.000 0.561 367 D N 0.829 121.144 120.400 -0.142 0.000 2.123 367 D HA -0.090 4.551 4.640 0.001 0.000 0.196 367 D C -0.640 175.660 176.300 -0.000 0.000 0.992 367 D CA 2.099 56.060 54.000 -0.065 0.000 0.833 367 D CB -0.987 39.796 40.800 -0.027 0.000 0.954 367 D HN 0.450 nan 8.370 nan 0.000 0.455 368 P HA -0.043 nan 4.420 nan 0.000 0.228 368 P C 1.086 178.412 177.300 0.042 0.000 1.151 368 P CA 0.911 64.121 63.100 0.184 0.000 0.770 368 P CB 0.077 31.833 31.700 0.094 0.000 0.786 369 A N -0.073 122.677 122.820 -0.118 0.000 1.972 369 A HA -0.227 4.093 4.320 0.001 0.000 0.219 369 A C 2.273 179.312 177.584 -0.908 0.000 1.169 369 A CA 1.348 53.220 52.037 -0.274 0.000 0.635 369 A CB -1.845 17.105 19.000 -0.083 0.000 0.810 369 A HN 0.204 nan 8.150 nan 0.000 0.446 370 Y N -0.295 119.283 120.300 -1.203 0.000 2.151 370 Y HA -0.322 4.229 4.550 0.001 0.000 0.284 370 Y C 1.910 177.159 175.900 -1.086 0.000 1.166 370 Y CA 1.982 59.036 58.100 -1.744 0.000 1.163 370 Y CB -0.741 37.059 38.460 -1.099 0.000 0.974 370 Y HN 0.398 nan 8.280 nan 0.000 0.511 371 Y N 0.356 120.210 120.300 -0.743 0.000 2.569 371 Y HA -0.151 4.400 4.550 0.001 0.000 0.293 371 Y C 2.596 178.242 175.900 -0.423 0.000 1.144 371 Y CA 1.430 59.186 58.100 -0.574 0.000 1.321 371 Y CB -0.671 37.653 38.460 -0.227 0.000 0.982 371 Y HN 0.349 nan 8.280 nan 0.000 0.558 372 T N -4.042 110.303 114.554 -0.350 0.000 3.065 372 T HA -0.019 4.332 4.350 0.001 0.000 0.252 372 T C 0.516 175.197 174.700 -0.031 0.000 1.099 372 T CA -0.325 61.683 62.100 -0.152 0.000 1.063 372 T CB -0.161 68.654 68.868 -0.088 0.000 0.948 372 T HN 0.030 nan 8.240 nan 0.000 0.506 373 W N 2.238 123.435 121.300 -0.171 0.000 1.966 373 W HA 0.516 5.176 4.660 0.000 0.000 0.367 373 W C 0.892 177.320 176.519 -0.151 0.000 1.451 373 W CA -1.826 55.431 57.345 -0.148 0.000 1.538 373 W CB 0.179 29.553 29.460 -0.143 0.000 1.251 373 W HN 0.031 nan 8.180 nan 0.000 0.671 374 R N 1.341 121.923 120.500 0.137 0.000 2.233 374 R HA 0.198 4.539 4.340 0.001 0.000 0.334 374 R C -0.594 175.738 176.300 0.052 0.000 1.037 374 R CA -0.266 55.869 56.100 0.057 0.000 0.920 374 R CB 0.084 30.402 30.300 0.030 0.000 1.137 374 R HN 0.295 nan 8.270 nan 0.000 0.492 375 Q N 2.211 122.029 119.800 0.030 0.000 3.091 375 Q HA 0.197 4.538 4.340 0.001 0.000 0.301 375 Q C -1.129 174.907 176.000 0.061 0.000 1.337 375 Q CA -0.182 55.653 55.803 0.053 0.000 1.083 375 Q CB 1.136 29.899 28.738 0.043 0.000 1.477 375 Q HN 0.671 nan 8.270 nan 0.000 0.537 376 S N -2.818 112.921 115.700 0.066 0.000 2.597 376 S HA 0.245 4.716 4.470 0.001 0.000 0.274 376 S C 0.469 175.125 174.600 0.095 0.000 1.132 376 S CA -0.487 57.755 58.200 0.069 0.000 0.835 376 S CB 0.776 64.011 63.200 0.059 0.000 1.092 376 S HN 0.259 nan 8.310 nan 0.000 0.457 377 T N -1.724 112.885 114.554 0.093 0.000 3.100 377 T HA 0.169 4.519 4.350 0.001 0.000 0.253 377 T C 0.401 175.171 174.700 0.117 0.000 1.118 377 T CA 0.212 62.394 62.100 0.137 0.000 1.058 377 T CB -0.450 68.466 68.868 0.081 0.000 0.953 377 T HN 0.670 nan 8.240 nan 0.000 0.515 378 Q N 1.874 121.712 119.800 0.063 0.000 2.286 378 Q HA 0.466 4.807 4.340 0.001 0.000 0.265 378 Q C -0.963 175.086 176.000 0.081 0.000 1.080 378 Q CA -0.242 55.559 55.803 -0.005 0.000 0.906 378 Q CB -0.032 28.704 28.738 -0.002 0.000 1.227 378 Q HN 0.721 nan 8.270 nan 0.000 0.409 379 F N -0.470 119.429 119.950 -0.086 0.000 2.693 379 F HA 0.586 5.117 4.527 0.007 0.000 0.309 379 F C -1.519 174.196 175.800 -0.141 0.000 1.129 379 F CA -1.417 56.507 58.000 -0.126 0.000 0.948 379 F CB 1.230 40.117 39.000 -0.188 0.000 1.315 379 F HN 0.010 nan 8.300 nan 0.000 0.447 380 K N 1.644 122.111 120.400 0.111 0.000 2.164 380 K HA 0.536 4.857 4.320 0.001 0.000 0.258 380 K C -1.595 175.122 176.600 0.196 0.000 0.951 380 K CA -0.727 55.604 56.287 0.073 0.000 0.844 380 K CB 1.814 34.372 32.500 0.096 0.000 1.099 380 K HN 0.503 nan 8.250 nan 0.000 0.435 381 F N 2.074 122.149 119.950 0.207 0.000 2.456 381 F HA 0.151 4.678 4.527 -0.001 0.000 0.358 381 F C 0.658 176.566 175.800 0.180 0.000 1.095 381 F CA -0.292 57.852 58.000 0.240 0.000 1.216 381 F CB 0.748 39.849 39.000 0.168 0.000 1.125 381 F HN 0.173 nan 8.300 nan 0.000 0.549 382 V N -0.421 119.699 119.914 0.343 0.000 3.167 382 V HA 0.448 4.569 4.120 0.001 0.000 0.310 382 V C 0.706 176.923 176.094 0.205 0.000 1.207 382 V CA -0.350 62.126 62.300 0.293 0.000 1.059 382 V CB 1.157 33.239 31.823 0.431 0.000 1.079 382 V HN 0.682 nan 8.190 nan 0.000 0.446 383 S N 0.204 115.922 115.700 0.030 0.000 2.423 383 S HA -0.244 4.227 4.470 0.001 0.000 0.238 383 S C 1.504 175.985 174.600 -0.199 0.000 1.028 383 S CA 2.348 60.470 58.200 -0.129 0.000 1.000 383 S CB -1.165 61.902 63.200 -0.220 0.000 0.797 383 S HN 0.869 nan 8.310 nan 0.000 0.487 384 F N 2.201 122.179 119.950 0.047 0.000 2.250 384 F HA 0.028 4.556 4.527 0.000 0.000 0.301 384 F C 2.049 177.852 175.800 0.006 0.000 1.077 384 F CA 0.955 58.962 58.000 0.011 0.000 1.348 384 F CB -0.667 38.302 39.000 -0.051 0.000 1.040 384 F HN 0.240 nan 8.300 nan 0.000 0.509 385 D N -0.799 119.696 120.400 0.159 0.000 2.349 385 D HA 0.100 4.740 4.640 0.001 0.000 0.214 385 D C 0.889 177.265 176.300 0.126 0.000 1.063 385 D CA 0.277 54.352 54.000 0.125 0.000 0.847 385 D CB 0.149 41.054 40.800 0.175 0.000 0.933 385 D HN 0.075 nan 8.370 nan 0.000 0.513 386 S N 0.000 115.756 115.700 0.093 0.000 2.498 386 S HA 0.000 4.471 4.470 0.001 0.000 0.327 386 S CA 0.000 58.241 58.200 0.068 0.000 1.107 386 S CB 0.000 63.225 63.200 0.041 0.000 0.593 386 S HN 0.000 nan 8.310 nan 0.000 0.517