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 1qni_1_D DATA FIRST_RESID 10 DATA SEQUENCE AHVAPGELDE YYGFWSGGHQ GEVRVLGVPS MRELMRIPVF NVDSATGWGI DATA SEQUENCE TNESKEILGG DQQYLNGDCH HPHISMTDGR YDGKYLFIND KANTRVARIR DATA SEQUENCE LDIMKTDKIT HIPNVQAIHG LRLQKVPKTN YVFCNAEFVI PQPNDGTDFS DATA SEQUENCE LDNSYTMFTA IDAETMDVAW QVIVDGNLDN TDADYTGKYA TSTCYNSERA DATA SEQUENCE VDLAGTMRND RDWVVVFNVE RIAAAVKAGN FKTIGDSKVP VVDGRGESEF DATA SEQUENCE TRYIPVPKNP HGLNTSPDGK YFIANGKLSP TVSVIAIDKL DDLFEDKIEL DATA SEQUENCE RDTIVAEPEL GLGPLHTTFD GRGNAYTTLF IDSQVCKWNI ADAIKHYNGD DATA SEQUENCE RVNYIRQKLD VQYQPGHNHA SLTESRDADG KWLVVLSKFS KDRFLPVGPL DATA SEQUENCE HPENDQLIDI SGEEMKLVHD GPTYAEPHDC ILVRRDQIKT KKIYERNDPY DATA SEQUENCE FASCRAQAEK DGVTLESDNK VIRDGNKVRV YMTSVAPQYG MTDFKVKEGD DATA SEQUENCE EVTVYITNLD MVEDVTHGFC MVNHGVSMEI SPQQTASVTF TAGKPGVYWY DATA SEQUENCE YCNWFCHALH MEMVGRMLVE AA 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 10 A HA 0.000 nan 4.320 nan 0.000 0.244 10 A C 0.000 177.518 177.584 -0.110 0.000 1.274 10 A CA 0.000 52.011 52.037 -0.043 0.000 0.836 10 A CB 0.000 19.002 19.000 0.004 0.000 0.831 11 H N 0.000 119.122 119.070 0.086 0.000 2.495 11 H HA 0.655 5.211 4.556 0.000 0.000 0.348 11 H C -1.095 174.246 175.328 0.022 0.000 1.113 11 H CA -0.896 55.177 56.048 0.042 0.000 1.195 11 H CB 1.546 31.339 29.762 0.051 0.000 1.521 11 H HN 0.027 nan 8.280 nan 0.000 0.509 12 V N 2.109 122.082 119.914 0.098 0.000 2.350 12 V HA 0.488 4.608 4.120 0.000 0.000 0.285 12 V C 0.650 176.764 176.094 0.034 0.000 1.014 12 V CA -0.825 61.498 62.300 0.038 0.000 0.831 12 V CB 0.848 32.663 31.823 -0.013 0.000 1.000 12 V HN 0.983 nan 8.190 nan 0.000 0.433 13 A N 6.969 129.810 122.820 0.036 0.000 2.287 13 A HA 0.777 5.097 4.320 0.000 0.000 0.273 13 A C -2.481 175.106 177.584 0.005 0.000 1.091 13 A CA -1.647 50.404 52.037 0.023 0.000 0.817 13 A CB 0.061 19.079 19.000 0.029 0.000 1.069 13 A HN 0.651 nan 8.150 nan 0.000 0.492 14 P HA 0.239 nan 4.420 nan 0.000 0.261 14 P C 0.953 178.248 177.300 -0.007 0.000 1.183 14 P CA 2.103 65.199 63.100 -0.008 0.000 0.761 14 P CB 0.507 32.202 31.700 -0.008 0.000 0.785 15 G N 2.304 111.097 108.800 -0.012 0.000 2.254 15 G HA2 -0.189 3.771 3.960 0.000 0.000 0.225 15 G HA3 -0.189 3.771 3.960 0.000 0.000 0.225 15 G C 0.042 174.934 174.900 -0.013 0.000 1.003 15 G CA -0.396 44.697 45.100 -0.011 0.000 0.622 15 G HN 0.532 nan 8.290 nan 0.000 0.507 16 E N 0.332 120.525 120.200 -0.012 0.000 2.283 16 E HA 0.684 5.034 4.350 0.000 0.000 0.271 16 E C 0.098 176.680 176.600 -0.029 0.000 1.031 16 E CA -0.531 55.859 56.400 -0.015 0.000 0.868 16 E CB 1.484 31.182 29.700 -0.004 0.000 1.094 16 E HN 0.319 nan 8.360 nan 0.000 0.401 17 L N 1.458 122.658 121.223 -0.039 0.000 2.334 17 L HA 0.368 4.708 4.340 0.000 0.000 0.270 17 L C -0.160 176.665 176.870 -0.075 0.000 1.018 17 L CA -0.902 53.899 54.840 -0.064 0.000 0.811 17 L CB 1.378 43.393 42.059 -0.074 0.000 1.271 17 L HN 0.468 nan 8.230 nan 0.000 0.443 18 D N -0.405 119.927 120.400 -0.113 0.000 2.377 18 D HA 0.099 4.739 4.640 0.000 0.000 0.245 18 D C 0.501 176.725 176.300 -0.127 0.000 1.196 18 D CA -0.142 53.790 54.000 -0.113 0.000 0.962 18 D CB 1.132 41.837 40.800 -0.159 0.000 1.127 18 D HN 0.498 nan 8.370 nan 0.000 0.471 19 E N -0.844 119.327 120.200 -0.048 0.000 2.340 19 E HA 0.047 4.397 4.350 0.000 0.000 0.198 19 E C -0.411 176.037 176.600 -0.253 0.000 0.961 19 E CA 0.228 56.564 56.400 -0.107 0.000 0.905 19 E CB 0.507 30.229 29.700 0.036 0.000 0.884 19 E HN 0.390 nan 8.360 nan 0.000 0.491 20 Y N -0.867 119.353 120.300 -0.133 0.000 2.485 20 Y HA 0.344 4.894 4.550 -0.000 0.000 0.345 20 Y C -0.718 175.058 175.900 -0.207 0.000 0.998 20 Y CA -1.199 56.844 58.100 -0.096 0.000 1.059 20 Y CB 0.919 39.397 38.460 0.030 0.000 1.234 20 Y HN -0.132 nan 8.280 nan 0.000 0.461 21 Y N 0.727 121.057 120.300 0.049 0.000 2.313 21 Y HA 0.570 5.121 4.550 0.001 0.000 0.332 21 Y C 0.626 176.345 175.900 -0.301 0.000 1.071 21 Y CA -0.968 56.995 58.100 -0.228 0.000 1.169 21 Y CB 1.560 39.821 38.460 -0.331 0.000 1.192 21 Y HN 0.697 nan 8.280 nan 0.000 0.487 22 G N 3.585 112.258 108.800 -0.211 0.000 2.487 22 G HA2 0.504 4.464 3.960 0.000 0.000 0.314 22 G HA3 0.504 4.464 3.960 0.000 0.000 0.314 22 G C -1.611 173.230 174.900 -0.098 0.000 1.267 22 G CA -0.444 44.666 45.100 0.017 0.000 0.937 22 G HN 0.374 nan 8.290 nan 0.000 0.481 23 F N 2.238 122.397 119.950 0.348 0.000 2.303 23 F HA 0.353 4.881 4.527 0.000 0.000 0.368 23 F C 0.411 176.371 175.800 0.265 0.000 1.105 23 F CA -1.279 56.848 58.000 0.212 0.000 1.153 23 F CB 0.813 39.828 39.000 0.025 0.000 1.362 23 F HN 0.364 nan 8.300 nan 0.000 0.511 24 W N 3.194 124.514 121.300 0.034 0.000 2.287 24 W HA 0.271 4.931 4.660 -0.001 0.000 0.313 24 W C 0.509 177.027 176.519 -0.002 0.000 1.267 24 W CA -0.756 56.583 57.345 -0.010 0.000 1.201 24 W CB 1.779 31.226 29.460 -0.023 0.000 1.196 24 W HN 0.419 nan 8.180 nan 0.000 0.536 25 S N 1.697 117.423 115.700 0.044 0.000 2.593 25 S HA 0.332 4.802 4.470 0.000 0.000 0.269 25 S C 0.756 175.428 174.600 0.119 0.000 1.334 25 S CA -0.044 58.178 58.200 0.038 0.000 1.015 25 S CB 1.675 64.847 63.200 -0.045 0.000 0.912 25 S HN 0.620 nan 8.310 nan 0.000 0.541 26 G N -0.637 108.237 108.800 0.122 0.000 3.192 26 G HA2 0.532 4.492 3.960 0.000 0.000 0.239 26 G HA3 0.532 4.492 3.960 0.000 0.000 0.239 26 G C 0.906 175.875 174.900 0.116 0.000 1.084 26 G CA 0.196 45.371 45.100 0.124 0.000 0.784 26 G HN 1.532 nan 8.290 nan 0.000 0.540 27 G N 1.388 110.301 108.800 0.188 0.000 2.583 27 G HA2 -0.377 3.583 3.960 0.000 0.000 0.292 27 G HA3 -0.377 3.583 3.960 0.000 0.000 0.292 27 G C 0.933 175.996 174.900 0.272 0.000 1.203 27 G CA 0.483 45.750 45.100 0.279 0.000 0.987 27 G HN 0.932 nan 8.290 nan 0.000 0.554 28 H N 1.347 120.496 119.070 0.132 0.000 2.556 28 H HA 0.202 4.758 4.556 0.000 0.000 0.273 28 H C 1.934 177.335 175.328 0.121 0.000 1.030 28 H CA 1.315 57.435 56.048 0.120 0.000 1.156 28 H CB -0.041 29.777 29.762 0.094 0.000 1.326 28 H HN 0.512 nan 8.280 nan 0.000 0.609 29 Q N 1.290 121.079 119.800 -0.017 0.000 2.269 29 Q HA 0.015 4.355 4.340 0.000 0.000 0.201 29 Q C 1.327 177.409 176.000 0.138 0.000 0.946 29 Q CA 1.211 57.036 55.803 0.036 0.000 0.877 29 Q CB 0.037 28.803 28.738 0.048 0.000 0.963 29 Q HN 0.725 nan 8.270 nan 0.000 0.472 30 G N 1.038 109.945 108.800 0.179 0.000 2.317 30 G HA2 -0.302 3.658 3.960 0.000 0.000 0.227 30 G HA3 -0.302 3.658 3.960 0.000 0.000 0.227 30 G C 0.243 175.234 174.900 0.151 0.000 1.042 30 G CA 0.464 45.709 45.100 0.243 0.000 0.623 30 G HN 0.558 nan 8.290 nan 0.000 0.509 31 E N 0.094 120.344 120.200 0.084 0.000 2.561 31 E HA 0.683 5.033 4.350 0.000 0.000 0.254 31 E C -0.816 175.789 176.600 0.008 0.000 1.213 31 E CA -0.700 55.697 56.400 -0.004 0.000 0.995 31 E CB 1.956 31.657 29.700 0.001 0.000 1.233 31 E HN 0.373 nan 8.360 nan 0.000 0.556 32 V N 0.828 120.723 119.914 -0.031 0.000 2.540 32 V HA 0.391 4.511 4.120 0.000 0.000 0.302 32 V C -0.530 175.602 176.094 0.064 0.000 1.035 32 V CA -0.730 61.583 62.300 0.021 0.000 0.873 32 V CB 1.562 33.359 31.823 -0.044 0.000 0.992 32 V HN 0.576 nan 8.190 nan 0.000 0.428 33 R N 3.151 123.735 120.500 0.140 0.000 2.460 33 R HA 0.707 5.047 4.340 0.000 0.000 0.303 33 R C -1.172 175.203 176.300 0.125 0.000 0.968 33 R CA -0.649 55.513 56.100 0.103 0.000 0.889 33 R CB 2.115 32.458 30.300 0.072 0.000 1.123 33 R HN 0.490 nan 8.270 nan 0.000 0.455 34 V N 5.486 125.427 119.914 0.045 0.000 2.318 34 V HA 0.299 4.419 4.120 0.000 0.000 0.271 34 V C -0.015 175.995 176.094 -0.140 0.000 1.030 34 V CA -0.524 61.757 62.300 -0.031 0.000 0.844 34 V CB 0.536 32.379 31.823 0.033 0.000 1.015 34 V HN 0.548 nan 8.190 nan 0.000 0.460 35 L N 3.537 124.606 121.223 -0.257 0.000 2.352 35 L HA 0.798 5.138 4.340 0.000 0.000 0.269 35 L C 0.843 177.555 176.870 -0.263 0.000 1.034 35 L CA -0.581 54.050 54.840 -0.348 0.000 0.806 35 L CB 1.473 43.122 42.059 -0.684 0.000 1.244 35 L HN 0.660 nan 8.230 nan 0.000 0.447 36 G N 0.728 109.376 108.800 -0.252 0.000 2.343 36 G HA2 0.548 4.508 3.960 0.000 0.000 0.319 36 G HA3 0.548 4.508 3.960 0.000 0.000 0.319 36 G C -0.813 173.935 174.900 -0.254 0.000 1.126 36 G CA -0.266 44.704 45.100 -0.216 0.000 0.889 36 G HN 0.259 nan 8.290 nan 0.000 0.457 37 V N 4.165 123.956 119.914 -0.205 0.000 2.547 37 V HA 0.425 4.545 4.120 0.000 0.000 0.299 37 V C -1.404 174.576 176.094 -0.190 0.000 1.040 37 V CA -1.519 60.617 62.300 -0.272 0.000 0.913 37 V CB 2.635 34.296 31.823 -0.269 0.000 0.992 37 V HN 0.716 nan 8.190 nan 0.000 0.449 38 P HA 0.034 nan 4.420 nan 0.000 0.262 38 P C 1.216 178.276 177.300 -0.400 0.000 1.304 38 P CA 0.394 63.161 63.100 -0.554 0.000 0.859 38 P CB 0.463 31.760 31.700 -0.672 0.000 1.310 39 S N -0.132 115.399 115.700 -0.282 0.000 2.399 39 S HA -0.125 4.345 4.470 0.000 0.000 0.231 39 S C 1.418 175.791 174.600 -0.379 0.000 1.022 39 S CA 0.759 58.810 58.200 -0.248 0.000 0.983 39 S CB -1.044 62.056 63.200 -0.168 0.000 0.803 39 S HN -0.031 nan 8.310 nan 0.000 0.480 40 M N -0.445 118.903 119.600 -0.421 0.000 2.872 40 M HA -0.144 4.336 4.480 0.000 0.000 0.200 40 M C -0.227 175.836 176.300 -0.396 0.000 0.582 40 M CA 0.847 55.853 55.300 -0.489 0.000 0.706 40 M CB -2.426 29.792 32.600 -0.638 0.000 2.560 40 M HN 0.544 nan 8.290 nan 0.000 0.476 41 R N 0.882 121.200 120.500 -0.302 0.000 2.459 41 R HA 0.451 4.791 4.340 0.000 0.000 0.281 41 R C 0.633 176.791 176.300 -0.236 0.000 1.050 41 R CA -0.553 55.412 56.100 -0.225 0.000 1.055 41 R CB 1.115 31.321 30.300 -0.157 0.000 1.045 41 R HN 0.236 nan 8.270 nan 0.000 0.495 42 E N 3.021 123.102 120.200 -0.197 0.000 2.180 42 E HA 0.033 4.383 4.350 0.000 0.000 0.283 42 E C 0.253 176.786 176.600 -0.112 0.000 1.061 42 E CA -0.141 56.153 56.400 -0.176 0.000 0.861 42 E CB 0.588 30.199 29.700 -0.148 0.000 1.056 42 E HN 0.536 nan 8.360 nan 0.000 0.407 43 L N 3.896 125.063 121.223 -0.094 0.000 2.298 43 L HA 0.249 4.589 4.340 0.000 0.000 0.209 43 L C 0.547 177.410 176.870 -0.011 0.000 1.084 43 L CA 0.195 55.010 54.840 -0.042 0.000 0.816 43 L CB 0.150 42.199 42.059 -0.018 0.000 0.967 43 L HN 0.560 nan 8.230 nan 0.000 0.460 44 M N -0.767 118.826 119.600 -0.012 0.000 2.562 44 M HA 0.385 4.865 4.480 0.000 0.000 0.281 44 M C -1.771 174.533 176.300 0.007 0.000 1.195 44 M CA -0.450 54.856 55.300 0.011 0.000 0.888 44 M CB 2.133 34.748 32.600 0.024 0.000 1.731 44 M HN -0.142 nan 8.290 nan 0.000 0.493 45 R N 3.513 124.019 120.500 0.010 0.000 2.437 45 R HA 0.738 5.078 4.340 0.000 0.000 0.310 45 R C -1.105 175.175 176.300 -0.033 0.000 0.955 45 R CA -0.622 55.477 56.100 -0.001 0.000 0.851 45 R CB 1.322 31.625 30.300 0.006 0.000 1.161 45 R HN 0.688 nan 8.270 nan 0.000 0.446 46 I N 5.289 125.813 120.570 -0.077 0.000 2.330 46 I HA 0.251 4.421 4.170 0.000 0.000 0.286 46 I C -1.924 174.020 176.117 -0.289 0.000 1.025 46 I CA -2.363 58.823 61.300 -0.189 0.000 1.197 46 I CB 1.505 39.379 38.000 -0.210 0.000 1.358 46 I HN 0.265 nan 8.210 nan 0.000 0.467 47 P HA 0.080 nan 4.420 nan 0.000 0.269 47 P C 0.011 176.795 177.300 -0.861 0.000 1.209 47 P CA 0.113 62.933 63.100 -0.466 0.000 0.776 47 P CB 2.385 33.864 31.700 -0.368 0.000 0.876 48 V N 1.426 121.010 119.914 -0.551 0.000 4.178 48 V HA 0.109 4.229 4.120 0.000 0.000 0.173 48 V C 1.322 177.228 176.094 -0.314 0.000 1.265 48 V CA 0.687 62.587 62.300 -0.665 0.000 1.269 48 V CB -0.698 30.586 31.823 -0.899 0.000 1.466 48 V HN 0.272 nan 8.190 nan 0.000 0.573 49 F N 2.124 122.182 119.950 0.181 0.000 2.678 49 F HA 0.338 4.865 4.527 0.000 0.000 0.305 49 F C 0.986 176.922 175.800 0.226 0.000 1.090 49 F CA -0.840 57.289 58.000 0.215 0.000 1.272 49 F CB -0.679 38.392 39.000 0.119 0.000 1.060 49 F HN 0.389 nan 8.300 nan 0.000 0.576 50 N N -0.731 118.161 118.700 0.321 0.000 2.478 50 N HA 0.514 5.254 4.740 0.000 0.000 0.275 50 N C -1.133 174.565 175.510 0.313 0.000 1.221 50 N CA -0.748 52.466 53.050 0.272 0.000 0.979 50 N CB 1.239 39.844 38.487 0.197 0.000 1.202 50 N HN -0.209 nan 8.380 nan 0.000 0.564 51 V N 0.519 120.579 119.914 0.243 0.000 2.313 51 V HA 0.165 4.285 4.120 0.000 0.000 0.278 51 V C -0.743 175.473 176.094 0.203 0.000 1.017 51 V CA -0.606 61.834 62.300 0.234 0.000 0.823 51 V CB 0.525 32.443 31.823 0.159 0.000 1.010 51 V HN 0.770 nan 8.190 nan 0.000 0.443 52 D N 3.276 123.828 120.400 0.253 0.000 2.325 52 D HA 0.109 4.749 4.640 0.000 0.000 0.251 52 D C 1.288 177.686 176.300 0.163 0.000 1.196 52 D CA 0.377 54.494 54.000 0.195 0.000 0.866 52 D CB 1.766 42.700 40.800 0.222 0.000 1.101 52 D HN 0.439 nan 8.370 nan 0.000 0.476 53 S N 2.776 118.538 115.700 0.104 0.000 2.474 53 S HA -0.081 4.389 4.470 0.000 0.000 0.235 53 S C 1.585 176.221 174.600 0.060 0.000 0.997 53 S CA 1.149 59.392 58.200 0.071 0.000 0.949 53 S CB -0.090 63.133 63.200 0.038 0.000 0.766 53 S HN 0.562 nan 8.310 nan 0.000 0.517 54 A N 1.204 124.064 122.820 0.067 0.000 1.849 54 A HA 0.050 4.370 4.320 0.000 0.000 0.214 54 A C 2.416 180.135 177.584 0.226 0.000 1.269 54 A CA 1.649 53.697 52.037 0.018 0.000 0.605 54 A CB -1.581 17.392 19.000 -0.045 0.000 0.937 54 A HN 0.673 nan 8.150 nan 0.000 0.461 55 T N -3.385 111.392 114.554 0.371 0.000 3.007 55 T HA 0.305 4.655 4.350 0.000 0.000 0.270 55 T C 1.428 176.345 174.700 0.362 0.000 1.107 55 T CA 1.406 63.800 62.100 0.491 0.000 1.118 55 T CB -0.354 68.771 68.868 0.428 0.000 0.889 55 T HN 1.948 nan 8.240 nan 0.000 0.506 56 G N 0.472 109.442 108.800 0.284 0.000 2.132 56 G HA2 -0.224 3.736 3.960 0.000 0.000 0.234 56 G HA3 -0.224 3.736 3.960 0.000 0.000 0.234 56 G C -0.139 174.890 174.900 0.215 0.000 0.989 56 G CA -0.099 45.126 45.100 0.208 0.000 0.676 56 G HN 0.719 nan 8.290 nan 0.000 0.522 57 W N 0.799 122.172 121.300 0.121 0.000 2.565 57 W HA 0.391 5.052 4.660 0.001 0.000 0.325 57 W C 1.024 177.598 176.519 0.090 0.000 1.408 57 W CA 1.009 58.420 57.345 0.109 0.000 1.350 57 W CB -0.068 29.452 29.460 0.100 0.000 1.426 57 W HN 1.260 nan 8.180 nan 0.000 0.538 58 G N 4.274 112.822 108.800 -0.419 0.000 2.201 58 G HA2 -0.295 3.665 3.960 0.000 0.000 0.212 58 G HA3 -0.295 3.665 3.960 0.000 0.000 0.212 58 G C 0.549 175.375 174.900 -0.122 0.000 0.994 58 G CA 0.280 45.222 45.100 -0.263 0.000 0.644 58 G HN 0.558 nan 8.290 nan 0.000 0.508 59 I N 1.374 121.897 120.570 -0.078 0.000 3.565 59 I HA 0.135 4.305 4.170 0.000 0.000 0.287 59 I C 1.948 178.034 176.117 -0.051 0.000 1.193 59 I CA 0.987 62.271 61.300 -0.028 0.000 1.402 59 I CB -0.176 37.842 38.000 0.029 0.000 1.284 59 I HN 0.327 nan 8.210 nan 0.000 0.454 60 T N -1.213 113.301 114.554 -0.066 0.000 2.795 60 T HA 0.018 4.368 4.350 0.000 0.000 0.314 60 T C 0.637 175.251 174.700 -0.143 0.000 1.069 60 T CA 0.035 62.079 62.100 -0.092 0.000 1.071 60 T CB 0.574 69.392 68.868 -0.084 0.000 0.988 60 T HN 0.156 nan 8.240 nan 0.000 0.543 61 N N 0.200 118.806 118.700 -0.157 0.000 2.354 61 N HA -0.023 4.717 4.740 0.000 0.000 0.179 61 N C 1.753 177.183 175.510 -0.133 0.000 1.021 61 N CA 0.659 53.621 53.050 -0.147 0.000 0.887 61 N CB -0.018 38.370 38.487 -0.165 0.000 0.974 61 N HN 0.664 nan 8.380 nan 0.000 0.437 62 E N 0.268 120.379 120.200 -0.148 0.000 2.028 62 E HA -0.139 4.211 4.350 0.000 0.000 0.191 62 E C 2.145 178.665 176.600 -0.134 0.000 0.988 62 E CA 1.463 57.792 56.400 -0.119 0.000 0.799 62 E CB -0.371 29.195 29.700 -0.222 0.000 0.755 62 E HN 0.345 nan 8.360 nan 0.000 0.447 63 S N 0.831 116.363 115.700 -0.281 0.000 2.382 63 S HA -0.175 4.295 4.470 0.000 0.000 0.228 63 S C 1.808 176.073 174.600 -0.558 0.000 1.027 63 S CA 1.121 58.869 58.200 -0.754 0.000 0.991 63 S CB -0.225 62.218 63.200 -1.262 0.000 0.823 63 S HN 0.091 nan 8.310 nan 0.000 0.469 64 K N 0.997 121.199 120.400 -0.330 0.000 2.097 64 K HA -0.028 4.292 4.320 0.000 0.000 0.205 64 K C 2.374 178.907 176.600 -0.111 0.000 1.050 64 K CA 1.295 57.462 56.287 -0.200 0.000 0.938 64 K CB -0.174 32.242 32.500 -0.141 0.000 0.718 64 K HN 0.594 nan 8.250 nan 0.000 0.442 65 E N 1.017 121.162 120.200 -0.092 0.000 2.150 65 E HA -0.156 4.194 4.350 0.000 0.000 0.193 65 E C 1.804 178.404 176.600 -0.001 0.000 0.985 65 E CA 0.802 57.183 56.400 -0.032 0.000 0.814 65 E CB 0.094 29.784 29.700 -0.016 0.000 0.752 65 E HN 0.262 nan 8.360 nan 0.000 0.466 66 I N 0.326 120.887 120.570 -0.016 0.000 2.333 66 I HA -0.213 3.957 4.170 0.000 0.000 0.246 66 I C 2.236 178.398 176.117 0.075 0.000 1.106 66 I CA 0.493 61.824 61.300 0.052 0.000 1.411 66 I CB -0.101 37.976 38.000 0.128 0.000 1.082 66 I HN 0.142 nan 8.210 nan 0.000 0.420 67 L N 0.596 121.831 121.223 0.020 0.000 2.046 67 L HA -0.068 4.272 4.340 0.000 0.000 0.208 67 L C 1.784 178.771 176.870 0.195 0.000 1.077 67 L CA 1.169 56.078 54.840 0.114 0.000 0.747 67 L CB -1.181 40.904 42.059 0.042 0.000 0.896 67 L HN 0.498 nan 8.230 nan 0.000 0.432 68 G N -0.591 108.278 108.800 0.114 0.000 2.594 68 G HA2 -0.097 3.863 3.960 0.000 0.000 0.297 68 G HA3 -0.097 3.863 3.960 0.000 0.000 0.297 68 G C 0.543 175.521 174.900 0.131 0.000 1.273 68 G CA 0.044 45.215 45.100 0.119 0.000 0.974 68 G HN 1.114 nan 8.290 nan 0.000 0.552 69 G N -1.596 107.242 108.800 0.064 0.000 2.856 69 G HA2 0.267 4.227 3.960 0.000 0.000 0.674 69 G HA3 0.267 4.227 3.960 0.000 0.000 0.674 69 G C 0.063 174.889 174.900 -0.124 0.000 1.519 69 G CA 0.781 45.778 45.100 -0.171 0.000 0.940 69 G HN 2.298 nan 8.290 nan 0.000 0.564 70 D N -0.600 119.703 120.400 -0.161 0.000 2.460 70 D HA 0.371 5.011 4.640 0.000 0.000 0.229 70 D C 0.618 176.828 176.300 -0.149 0.000 1.170 70 D CA 0.514 54.443 54.000 -0.119 0.000 0.827 70 D CB 0.547 41.293 40.800 -0.090 0.000 0.973 70 D HN 0.765 nan 8.370 nan 0.000 0.496 71 Q N -0.036 119.628 119.800 -0.227 0.000 2.426 71 Q HA 0.133 4.473 4.340 0.000 0.000 0.278 71 Q C -1.736 173.991 176.000 -0.455 0.000 1.007 71 Q CA -0.809 54.792 55.803 -0.335 0.000 0.850 71 Q CB 1.692 30.171 28.738 -0.431 0.000 1.427 71 Q HN 0.160 nan 8.270 nan 0.000 0.391 72 Q N 2.379 121.974 119.800 -0.341 0.000 2.256 72 Q HA 0.306 4.646 4.340 0.000 0.000 0.254 72 Q C -1.714 174.130 176.000 -0.260 0.000 0.916 72 Q CA -0.273 55.393 55.803 -0.228 0.000 0.932 72 Q CB 0.684 29.368 28.738 -0.090 0.000 1.207 72 Q HN 0.532 nan 8.270 nan 0.000 0.426 73 Y N 4.026 124.381 120.300 0.091 0.000 2.328 73 Y HA 0.238 4.788 4.550 0.000 0.000 0.333 73 Y C 0.314 176.287 175.900 0.122 0.000 0.958 73 Y CA -0.714 57.450 58.100 0.106 0.000 1.167 73 Y CB 1.289 39.826 38.460 0.128 0.000 1.151 73 Y HN 0.638 nan 8.280 nan 0.000 0.470 74 L N 3.207 124.589 121.223 0.266 0.000 2.612 74 L HA 0.153 4.493 4.340 0.000 0.000 0.230 74 L C 0.110 177.111 176.870 0.219 0.000 1.140 74 L CA 0.210 55.174 54.840 0.206 0.000 0.896 74 L CB -0.454 41.695 42.059 0.150 0.000 1.065 74 L HN 0.687 nan 8.230 nan 0.000 0.447 75 N N -1.271 117.574 118.700 0.241 0.000 2.571 75 N HA 0.743 5.483 4.740 0.000 0.000 0.273 75 N C -0.577 175.044 175.510 0.184 0.000 1.340 75 N CA -0.640 52.532 53.050 0.204 0.000 0.789 75 N CB 2.229 40.811 38.487 0.159 0.000 1.514 75 N HN -0.131 nan 8.380 nan 0.000 0.499 76 G N -0.708 108.202 108.800 0.182 0.000 2.623 76 G HA2 0.417 4.377 3.960 0.000 0.000 0.290 76 G HA3 0.417 4.377 3.960 0.000 0.000 0.290 76 G C -2.192 172.792 174.900 0.140 0.000 1.437 76 G CA -0.439 44.728 45.100 0.112 0.000 0.798 76 G HN 0.663 nan 8.290 nan 0.000 0.488 77 D N -0.463 119.971 120.400 0.056 0.000 2.381 77 D HA 0.376 5.016 4.640 0.000 0.000 0.245 77 D C -0.011 176.376 176.300 0.144 0.000 1.297 77 D CA -0.391 53.709 54.000 0.166 0.000 0.931 77 D CB 0.162 41.055 40.800 0.155 0.000 1.334 77 D HN 0.631 nan 8.370 nan 0.000 0.535 78 C N 1.936 121.381 119.300 0.243 0.000 2.307 78 C HA 0.633 5.093 4.460 0.000 0.000 0.340 78 C C 1.232 176.330 174.990 0.181 0.000 1.275 78 C CA -0.550 58.585 59.018 0.194 0.000 1.811 78 C CB 0.201 28.105 27.740 0.274 0.000 2.372 78 C HN 0.683 nan 8.230 nan 0.000 0.531 79 H N 0.227 119.077 119.070 -0.366 0.000 2.594 79 H HA 0.132 4.688 4.556 -0.000 0.000 0.274 79 H C -0.151 174.748 175.328 -0.715 0.000 0.982 79 H CA 0.145 55.772 56.048 -0.702 0.000 1.228 79 H CB 0.312 29.298 29.762 -1.294 0.000 1.447 79 H HN 0.762 nan 8.280 nan 0.000 0.485 80 H N 2.068 121.104 119.070 -0.058 0.000 2.792 80 H HA 0.224 4.780 4.556 -0.000 0.000 0.298 80 H C -2.672 172.466 175.328 -0.316 0.000 1.042 80 H CA -2.213 53.699 56.048 -0.225 0.000 1.300 80 H CB 1.533 31.237 29.762 -0.095 0.000 1.431 80 H HN 0.181 nan 8.280 nan 0.000 0.496 81 P HA 0.198 nan 4.420 nan 0.000 0.296 81 P C -0.758 176.199 177.300 -0.573 0.000 1.306 81 P CA -0.305 62.608 63.100 -0.312 0.000 0.818 81 P CB 1.762 33.349 31.700 -0.187 0.000 0.969 82 H N 2.010 121.087 119.070 0.010 0.000 2.894 82 H HA 0.391 4.947 4.556 -0.000 0.000 0.367 82 H C -0.446 174.885 175.328 0.005 0.000 1.144 82 H CA -0.724 55.331 56.048 0.012 0.000 1.180 82 H CB 2.481 32.278 29.762 0.058 0.000 1.758 82 H HN 0.409 nan 8.280 nan 0.000 0.541 83 I N 2.374 122.962 120.570 0.030 0.000 2.385 83 I HA 0.136 4.306 4.170 0.000 0.000 0.294 83 I C 0.567 176.722 176.117 0.063 0.000 0.988 83 I CA -0.315 60.953 61.300 -0.054 0.000 1.265 83 I CB 0.694 38.538 38.000 -0.259 0.000 1.388 83 I HN 0.663 nan 8.210 nan 0.000 0.480 84 S N 7.404 123.199 115.700 0.158 0.000 2.569 84 S HA 0.311 4.781 4.470 0.000 0.000 0.274 84 S C -0.358 174.324 174.600 0.137 0.000 1.353 84 S CA -0.324 57.995 58.200 0.199 0.000 1.023 84 S CB 0.728 64.091 63.200 0.273 0.000 0.876 84 S HN 0.635 nan 8.310 nan 0.000 0.540 85 M N 0.986 120.663 119.600 0.129 0.000 2.550 85 M HA 0.404 4.884 4.480 0.000 0.000 0.292 85 M C -1.140 175.214 176.300 0.090 0.000 1.221 85 M CA -0.475 54.910 55.300 0.142 0.000 0.873 85 M CB 3.022 35.722 32.600 0.166 0.000 1.727 85 M HN 0.653 nan 8.290 nan 0.000 0.459 86 T N 0.886 115.493 114.554 0.089 0.000 2.892 86 T HA 0.285 4.635 4.350 0.000 0.000 0.311 86 T C -0.906 173.834 174.700 0.066 0.000 1.033 86 T CA -0.233 61.903 62.100 0.061 0.000 0.991 86 T CB 0.502 69.398 68.868 0.047 0.000 0.981 86 T HN 0.870 nan 8.240 nan 0.000 0.457 87 D N 2.899 123.334 120.400 0.059 0.000 2.927 87 D HA -0.139 4.501 4.640 0.000 0.000 0.236 87 D C 1.292 177.656 176.300 0.107 0.000 1.163 87 D CA 1.790 55.834 54.000 0.073 0.000 0.801 87 D CB -1.149 39.687 40.800 0.059 0.000 0.975 87 D HN 1.133 nan 8.370 nan 0.000 0.413 88 G N 1.122 109.984 108.800 0.104 0.000 2.200 88 G HA2 -0.368 3.592 3.960 0.000 0.000 0.267 88 G HA3 -0.368 3.592 3.960 0.000 0.000 0.267 88 G C 0.414 175.414 174.900 0.166 0.000 0.993 88 G CA 0.892 46.090 45.100 0.163 0.000 0.701 88 G HN 0.700 nan 8.290 nan 0.000 0.524 89 R N -1.010 119.566 120.500 0.126 0.000 2.686 89 R HA 0.419 4.759 4.340 0.000 0.000 0.286 89 R C -0.637 175.795 176.300 0.220 0.000 0.969 89 R CA -1.119 55.040 56.100 0.098 0.000 0.898 89 R CB 1.145 31.481 30.300 0.060 0.000 1.183 89 R HN 0.081 nan 8.270 nan 0.000 0.456 90 Y N 2.472 122.837 120.300 0.108 0.000 2.745 90 Y HA -0.091 4.459 4.550 0.000 0.000 0.335 90 Y C 1.258 177.201 175.900 0.072 0.000 1.212 90 Y CA -0.490 57.674 58.100 0.107 0.000 1.535 90 Y CB -0.338 38.209 38.460 0.145 0.000 1.220 90 Y HN 0.687 nan 8.280 nan 0.000 0.531 91 D N -0.250 120.265 120.400 0.191 0.000 2.354 91 D HA 0.124 4.764 4.640 0.000 0.000 0.209 91 D C 1.708 178.030 176.300 0.036 0.000 1.015 91 D CA 0.572 54.625 54.000 0.088 0.000 0.867 91 D CB 0.118 40.943 40.800 0.042 0.000 0.933 91 D HN 0.656 nan 8.370 nan 0.000 0.520 92 G N 0.747 109.568 108.800 0.035 0.000 2.153 92 G HA2 -0.429 3.531 3.960 0.000 0.000 0.252 92 G HA3 -0.429 3.531 3.960 0.000 0.000 0.252 92 G C 0.863 175.674 174.900 -0.147 0.000 0.994 92 G CA 0.766 45.847 45.100 -0.031 0.000 0.698 92 G HN 0.527 nan 8.290 nan 0.000 0.521 93 K N -1.362 118.910 120.400 -0.212 0.000 2.029 93 K HA 0.259 4.579 4.320 0.000 0.000 0.205 93 K C 0.560 176.809 176.600 -0.586 0.000 1.042 93 K CA 0.804 56.815 56.287 -0.459 0.000 0.949 93 K CB 0.126 32.268 32.500 -0.596 0.000 0.740 93 K HN 0.359 nan 8.250 nan 0.000 0.442 94 Y N -0.449 119.744 120.300 -0.178 0.000 2.630 94 Y HA 0.525 5.075 4.550 0.000 0.000 0.337 94 Y C -0.800 174.865 175.900 -0.391 0.000 1.051 94 Y CA -1.168 56.713 58.100 -0.364 0.000 1.121 94 Y CB 1.462 39.611 38.460 -0.518 0.000 1.299 94 Y HN -0.054 nan 8.280 nan 0.000 0.498 95 L N 1.855 122.839 121.223 -0.400 0.000 2.482 95 L HA 0.610 4.950 4.340 0.000 0.000 0.269 95 L C -2.152 174.466 176.870 -0.420 0.000 0.967 95 L CA -0.332 54.298 54.840 -0.350 0.000 0.851 95 L CB 0.729 42.480 42.059 -0.513 0.000 1.242 95 L HN 0.469 nan 8.230 nan 0.000 0.404 96 F N 5.508 125.400 119.950 -0.097 0.000 2.450 96 F HA 0.681 5.208 4.527 -0.000 0.000 0.332 96 F C 0.046 175.819 175.800 -0.046 0.000 1.093 96 F CA -0.535 57.419 58.000 -0.077 0.000 1.003 96 F CB 1.867 40.831 39.000 -0.060 0.000 1.151 96 F HN 0.308 nan 8.300 nan 0.000 0.474 97 I N 1.715 122.376 120.570 0.153 0.000 3.095 97 I HA 0.388 4.558 4.170 0.000 0.000 0.310 97 I C -1.304 174.913 176.117 0.166 0.000 1.196 97 I CA -0.774 60.597 61.300 0.117 0.000 0.985 97 I CB 2.371 40.403 38.000 0.052 0.000 1.250 97 I HN 0.835 nan 8.210 nan 0.000 0.446 98 N N 1.541 120.305 118.700 0.106 0.000 2.502 98 N HA 0.516 5.256 4.740 0.000 0.000 0.280 98 N C -1.682 173.793 175.510 -0.059 0.000 1.223 98 N CA -0.569 52.492 53.050 0.018 0.000 0.966 98 N CB 1.408 39.862 38.487 -0.055 0.000 1.203 98 N HN 0.421 nan 8.380 nan 0.000 0.565 99 D N -1.191 119.029 120.400 -0.300 0.000 2.476 99 D HA 0.163 4.803 4.640 0.000 0.000 0.251 99 D C -0.246 175.821 176.300 -0.389 0.000 1.291 99 D CA -0.611 53.054 54.000 -0.559 0.000 0.939 99 D CB 1.362 41.377 40.800 -1.309 0.000 1.221 99 D HN 0.674 nan 8.370 nan 0.000 0.567 100 K N 2.575 122.786 120.400 -0.315 0.000 2.243 100 K HA 0.093 4.413 4.320 0.000 0.000 0.201 100 K C 1.561 178.058 176.600 -0.171 0.000 1.051 100 K CA 0.909 57.039 56.287 -0.262 0.000 0.970 100 K CB 0.190 32.498 32.500 -0.320 0.000 0.755 100 K HN 0.390 nan 8.250 nan 0.000 0.465 101 A N 1.378 124.097 122.820 -0.168 0.000 1.873 101 A HA -0.067 4.253 4.320 0.000 0.000 0.215 101 A C 1.132 178.593 177.584 -0.205 0.000 1.186 101 A CA 1.304 53.266 52.037 -0.126 0.000 0.616 101 A CB -0.095 18.849 19.000 -0.094 0.000 0.823 101 A HN 0.349 nan 8.150 nan 0.000 0.442 102 N N -0.254 118.239 118.700 -0.346 0.000 2.433 102 N HA 0.127 4.867 4.740 0.000 0.000 0.270 102 N C -1.013 174.313 175.510 -0.307 0.000 1.354 102 N CA 0.564 53.344 53.050 -0.451 0.000 0.889 102 N CB 0.539 38.439 38.487 -0.978 0.000 1.285 102 N HN 0.237 nan 8.380 nan 0.000 0.503 103 T N 1.082 115.497 114.554 -0.231 0.000 2.898 103 T HA -0.231 4.119 4.350 0.000 0.000 0.464 103 T C 0.100 174.695 174.700 -0.175 0.000 0.778 103 T CA 0.948 62.951 62.100 -0.160 0.000 2.398 103 T CB -0.981 67.853 68.868 -0.056 0.000 1.647 103 T HN 0.449 nan 8.240 nan 0.000 0.549 104 R N -0.205 120.126 120.500 -0.281 0.000 2.764 104 R HA 0.766 5.106 4.340 0.000 0.000 0.270 104 R C -1.219 174.972 176.300 -0.182 0.000 1.014 104 R CA -1.090 54.843 56.100 -0.278 0.000 0.904 104 R CB 2.037 32.103 30.300 -0.390 0.000 1.236 104 R HN 0.202 nan 8.270 nan 0.000 0.466 105 V N 0.833 120.719 119.914 -0.046 0.000 2.638 105 V HA 0.743 4.863 4.120 0.000 0.000 0.306 105 V C -0.802 175.392 176.094 0.167 0.000 1.052 105 V CA -0.784 61.555 62.300 0.065 0.000 0.885 105 V CB 1.804 33.624 31.823 -0.004 0.000 0.999 105 V HN 0.926 nan 8.190 nan 0.000 0.424 106 A N 4.543 127.509 122.820 0.242 0.000 2.356 106 A HA 0.938 5.258 4.320 0.000 0.000 0.323 106 A C -0.488 177.071 177.584 -0.043 0.000 1.119 106 A CA -0.790 51.304 52.037 0.094 0.000 0.790 106 A CB 1.649 20.620 19.000 -0.049 0.000 1.273 106 A HN 0.784 nan 8.150 nan 0.000 0.452 107 R N 1.887 122.267 120.500 -0.200 0.000 2.599 107 R HA 0.695 5.035 4.340 0.000 0.000 0.295 107 R C -1.804 174.228 176.300 -0.445 0.000 0.963 107 R CA -0.458 55.331 56.100 -0.518 0.000 0.883 107 R CB 0.976 30.907 30.300 -0.616 0.000 1.171 107 R HN 0.708 nan 8.270 nan 0.000 0.450 108 I N 3.751 124.022 120.570 -0.498 0.000 2.509 108 I HA 0.410 4.580 4.170 0.000 0.000 0.293 108 I C 0.267 176.212 176.117 -0.286 0.000 1.020 108 I CA -1.009 60.062 61.300 -0.381 0.000 1.088 108 I CB 2.100 39.861 38.000 -0.399 0.000 1.267 108 I HN 0.425 nan 8.210 nan 0.000 0.430 109 R N 5.589 125.956 120.500 -0.222 0.000 2.248 109 R HA 0.300 4.640 4.340 0.000 0.000 0.328 109 R C 0.685 176.846 176.300 -0.232 0.000 1.067 109 R CA -0.253 55.757 56.100 -0.151 0.000 0.924 109 R CB 0.801 31.020 30.300 -0.135 0.000 1.013 109 R HN 0.661 nan 8.270 nan 0.000 0.454 110 L N 2.501 123.569 121.223 -0.257 0.000 2.478 110 L HA -0.130 4.210 4.340 0.000 0.000 0.223 110 L C 1.703 178.441 176.870 -0.220 0.000 1.140 110 L CA 0.594 55.269 54.840 -0.274 0.000 0.842 110 L CB -0.265 41.615 42.059 -0.299 0.000 0.953 110 L HN 0.638 nan 8.230 nan 0.000 0.452 111 D N 1.146 121.423 120.400 -0.204 0.000 2.224 111 D HA -0.176 4.464 4.640 0.000 0.000 0.205 111 D C 1.629 177.817 176.300 -0.188 0.000 0.965 111 D CA 1.161 55.054 54.000 -0.178 0.000 0.852 111 D CB -0.020 40.681 40.800 -0.166 0.000 0.947 111 D HN 0.587 nan 8.370 nan 0.000 0.494 112 I N -5.009 115.440 120.570 -0.202 0.000 4.439 112 I HA 0.259 4.429 4.170 0.000 0.000 0.331 112 I C -0.114 175.897 176.117 -0.177 0.000 1.345 112 I CA -0.502 60.672 61.300 -0.211 0.000 1.193 112 I CB 0.288 38.144 38.000 -0.239 0.000 1.221 112 I HN -0.329 nan 8.210 nan 0.000 0.429 113 M N 2.264 121.746 119.600 -0.196 0.000 2.632 113 M HA -0.108 4.372 4.480 0.000 0.000 0.184 113 M C -1.087 175.075 176.300 -0.231 0.000 0.976 113 M CA 1.259 56.441 55.300 -0.196 0.000 0.612 113 M CB -1.771 30.756 32.600 -0.122 0.000 1.181 113 M HN 0.460 nan 8.290 nan 0.000 0.840 114 K N -0.234 119.981 120.400 -0.308 0.000 2.523 114 K HA 0.516 4.836 4.320 0.000 0.000 0.257 114 K C -0.147 176.176 176.600 -0.461 0.000 0.932 114 K CA -0.532 55.504 56.287 -0.417 0.000 0.812 114 K CB 1.579 33.784 32.500 -0.491 0.000 1.326 114 K HN 0.207 nan 8.250 nan 0.000 0.433 115 T N 1.757 115.928 114.554 -0.637 0.000 2.867 115 T HA -0.015 4.335 4.350 0.000 0.000 0.297 115 T C 0.888 175.481 174.700 -0.178 0.000 0.989 115 T CA 0.444 62.258 62.100 -0.476 0.000 1.159 115 T CB 0.552 69.039 68.868 -0.634 0.000 0.928 115 T HN 0.496 nan 8.240 nan 0.000 0.538 116 D N 1.779 122.088 120.400 -0.150 0.000 2.338 116 D HA 0.104 4.744 4.640 0.000 0.000 0.224 116 D C 0.252 176.546 176.300 -0.011 0.000 0.967 116 D CA 0.773 54.728 54.000 -0.076 0.000 0.896 116 D CB 0.449 41.164 40.800 -0.141 0.000 1.028 116 D HN 0.198 nan 8.370 nan 0.000 0.493 117 K N 0.137 120.502 120.400 -0.058 0.000 2.502 117 K HA 0.473 4.793 4.320 0.000 0.000 0.257 117 K C -1.090 175.517 176.600 0.012 0.000 0.938 117 K CA -0.600 55.676 56.287 -0.018 0.000 0.819 117 K CB 2.599 35.053 32.500 -0.076 0.000 1.333 117 K HN 0.009 nan 8.250 nan 0.000 0.434 118 I N 1.537 122.139 120.570 0.054 0.000 2.534 118 I HA 0.264 4.434 4.170 0.000 0.000 0.288 118 I C -0.729 175.394 176.117 0.010 0.000 1.077 118 I CA -0.501 60.840 61.300 0.069 0.000 1.051 118 I CB 2.495 40.580 38.000 0.142 0.000 1.234 118 I HN 0.401 nan 8.210 nan 0.000 0.425 119 T N 3.598 118.128 114.554 -0.040 0.000 2.863 119 T HA 0.442 4.792 4.350 0.000 0.000 0.285 119 T C -0.565 174.038 174.700 -0.162 0.000 1.009 119 T CA -0.637 61.431 62.100 -0.053 0.000 0.989 119 T CB 1.245 70.094 68.868 -0.031 0.000 1.004 119 T HN 0.336 nan 8.240 nan 0.000 0.455 120 H N 2.626 121.714 119.070 0.030 0.000 2.517 120 H HA 0.290 4.846 4.556 0.000 0.000 0.317 120 H C -0.029 175.292 175.328 -0.011 0.000 1.080 120 H CA -0.610 55.450 56.048 0.019 0.000 1.301 120 H CB 0.920 30.711 29.762 0.048 0.000 1.425 120 H HN 0.334 nan 8.280 nan 0.000 0.471 121 I N 6.193 126.788 120.570 0.042 0.000 2.371 121 I HA 0.126 4.296 4.170 0.000 0.000 0.290 121 I C -1.867 174.271 176.117 0.035 0.000 1.028 121 I CA -2.456 58.845 61.300 0.001 0.000 1.345 121 I CB 0.568 38.536 38.000 -0.052 0.000 1.407 121 I HN 0.323 nan 8.210 nan 0.000 0.501 122 P HA 0.194 nan 4.420 nan 0.000 0.281 122 P C -0.428 176.897 177.300 0.043 0.000 1.249 122 P CA -0.358 62.767 63.100 0.041 0.000 0.810 122 P CB 0.607 32.328 31.700 0.034 0.000 1.008 123 N N -1.482 117.252 118.700 0.056 0.000 2.707 123 N HA -0.125 4.615 4.740 0.000 0.000 0.253 123 N C -0.394 175.162 175.510 0.077 0.000 0.998 123 N CA 0.711 53.803 53.050 0.069 0.000 0.751 123 N CB -1.376 37.153 38.487 0.070 0.000 0.920 123 N HN 0.326 nan 8.380 nan 0.000 0.539 124 V N -0.473 119.482 119.914 0.069 0.000 3.225 124 V HA 0.341 4.461 4.120 0.000 0.000 0.293 124 V C -1.304 174.825 176.094 0.058 0.000 1.405 124 V CA -0.736 61.605 62.300 0.069 0.000 1.038 124 V CB 2.640 34.490 31.823 0.044 0.000 1.123 124 V HN 0.210 nan 8.190 nan 0.000 0.447 125 Q N 1.858 121.694 119.800 0.060 0.000 2.359 125 Q HA 0.749 5.089 4.340 0.000 0.000 0.274 125 Q C -0.443 175.536 176.000 -0.036 0.000 1.074 125 Q CA -0.189 55.647 55.803 0.054 0.000 0.810 125 Q CB 2.180 31.005 28.738 0.145 0.000 1.342 125 Q HN 1.756 nan 8.270 nan 0.000 0.427 126 A N 2.491 125.262 122.820 -0.083 0.000 1.888 126 A HA -0.140 4.180 4.320 0.000 0.000 0.243 126 A C -0.452 176.989 177.584 -0.238 0.000 1.351 126 A CA -0.117 51.785 52.037 -0.225 0.000 0.702 126 A CB -1.288 17.396 19.000 -0.527 0.000 1.185 126 A HN 0.493 nan 8.150 nan 0.000 0.265 127 I N 4.000 124.461 120.570 -0.180 0.000 2.436 127 I HA 0.179 4.349 4.170 0.000 0.000 0.289 127 I C 1.416 177.459 176.117 -0.122 0.000 1.083 127 I CA 0.759 61.980 61.300 -0.133 0.000 1.372 127 I CB 0.146 38.066 38.000 -0.134 0.000 1.408 127 I HN 0.846 nan 8.210 nan 0.000 0.516 128 H N 5.199 124.164 119.070 -0.176 0.000 2.917 128 H HA 0.235 4.791 4.556 0.000 0.000 0.247 128 H C 0.906 176.313 175.328 0.132 0.000 1.237 128 H CA 0.131 56.090 56.048 -0.147 0.000 1.711 128 H CB 0.990 30.700 29.762 -0.087 0.000 1.466 128 H HN 0.595 nan 8.280 nan 0.000 0.560 129 G N 1.503 110.280 108.800 -0.038 0.000 2.353 129 G HA2 0.339 4.299 3.960 0.000 0.000 0.239 129 G HA3 0.339 4.299 3.960 0.000 0.000 0.239 129 G C -0.888 174.020 174.900 0.013 0.000 1.295 129 G CA 0.097 45.121 45.100 -0.126 0.000 0.884 129 G HN 0.426 nan 8.290 nan 0.000 0.537 130 L N 1.854 123.087 121.223 0.018 0.000 2.611 130 L HA 0.701 5.041 4.340 0.000 0.000 0.260 130 L C -0.680 176.253 176.870 0.105 0.000 0.924 130 L CA -0.885 54.005 54.840 0.082 0.000 0.901 130 L CB 1.523 43.657 42.059 0.125 0.000 1.369 130 L HN 0.714 nan 8.230 nan 0.000 0.415 131 R N 3.535 124.034 120.500 -0.001 0.000 2.766 131 R HA 0.701 5.041 4.340 0.000 0.000 0.270 131 R C -1.786 174.460 176.300 -0.090 0.000 1.035 131 R CA -0.910 55.050 56.100 -0.233 0.000 0.911 131 R CB 2.193 32.334 30.300 -0.264 0.000 1.243 131 R HN 0.531 nan 8.270 nan 0.000 0.460 132 L N 0.758 121.906 121.223 -0.125 0.000 2.322 132 L HA 0.474 4.814 4.340 0.000 0.000 0.269 132 L C 0.169 177.072 176.870 0.054 0.000 1.012 132 L CA -0.926 53.856 54.840 -0.096 0.000 0.815 132 L CB 1.653 43.634 42.059 -0.129 0.000 1.295 132 L HN 0.511 nan 8.230 nan 0.000 0.438 133 Q N 1.100 120.929 119.800 0.047 0.000 2.364 133 Q HA 0.084 4.424 4.340 0.000 0.000 0.267 133 Q C -0.039 175.991 176.000 0.049 0.000 0.999 133 Q CA 0.239 56.155 55.803 0.190 0.000 0.886 133 Q CB 1.045 29.891 28.738 0.180 0.000 1.243 133 Q HN 0.575 nan 8.270 nan 0.000 0.415 134 K N 1.871 122.274 120.400 0.005 0.000 2.350 134 K HA 0.205 4.525 4.320 0.000 0.000 0.196 134 K C -0.450 176.128 176.600 -0.036 0.000 1.084 134 K CA 0.177 56.407 56.287 -0.096 0.000 0.967 134 K CB 1.096 33.352 32.500 -0.406 0.000 0.950 134 K HN 0.354 nan 8.250 nan 0.000 0.512 135 V N 1.952 121.871 119.914 0.009 0.000 2.709 135 V HA 0.150 4.270 4.120 0.000 0.000 0.308 135 V C -2.201 173.929 176.094 0.059 0.000 1.062 135 V CA -1.536 60.791 62.300 0.044 0.000 0.901 135 V CB 2.107 33.971 31.823 0.068 0.000 1.003 135 V HN -0.108 nan 8.190 nan 0.000 0.425 136 P HA -0.041 nan 4.420 nan 0.000 0.218 136 P C -0.084 177.236 177.300 0.032 0.000 1.149 136 P CA 1.131 64.252 63.100 0.036 0.000 0.817 136 P CB 0.196 31.911 31.700 0.025 0.000 0.785 137 K N -4.684 115.731 120.400 0.025 0.000 2.544 137 K HA 0.385 4.705 4.320 0.000 0.000 0.282 137 K C -1.108 175.496 176.600 0.006 0.000 1.020 137 K CA -0.871 55.429 56.287 0.022 0.000 0.830 137 K CB -0.169 32.341 32.500 0.017 0.000 1.521 137 K HN -0.518 nan 8.250 nan 0.000 0.376 138 T N 1.565 116.121 114.554 0.005 0.000 2.987 138 T HA 0.170 4.520 4.350 0.000 0.000 0.288 138 T C 0.117 174.755 174.700 -0.104 0.000 0.981 138 T CA -0.225 61.850 62.100 -0.042 0.000 1.031 138 T CB -0.688 68.176 68.868 -0.007 0.000 0.976 138 T HN 0.511 nan 8.240 nan 0.000 0.612 139 N N 1.348 119.944 118.700 -0.173 0.000 2.414 139 N HA 0.089 4.829 4.740 0.000 0.000 0.177 139 N C -0.526 174.666 175.510 -0.530 0.000 1.062 139 N CA 0.260 53.116 53.050 -0.323 0.000 0.890 139 N CB 0.504 38.774 38.487 -0.362 0.000 1.070 139 N HN 0.396 nan 8.380 nan 0.000 0.454 140 Y N 0.503 120.560 120.300 -0.404 0.000 2.468 140 Y HA 0.473 5.023 4.550 -0.000 0.000 0.342 140 Y C -0.340 174.981 175.900 -0.964 0.000 1.021 140 Y CA -0.955 56.700 58.100 -0.741 0.000 1.079 140 Y CB 1.591 39.473 38.460 -0.963 0.000 1.226 140 Y HN -0.348 nan 8.280 nan 0.000 0.460 141 V N 4.368 123.781 119.914 -0.835 0.000 2.378 141 V HA 0.346 4.466 4.120 0.000 0.000 0.288 141 V C -1.019 174.585 176.094 -0.817 0.000 1.016 141 V CA -0.967 60.846 62.300 -0.812 0.000 0.840 141 V CB 0.442 31.787 31.823 -0.798 0.000 0.994 141 V HN 0.453 nan 8.190 nan 0.000 0.431 142 F N 4.276 124.010 119.950 -0.359 0.000 2.410 142 F HA 0.654 5.181 4.527 -0.000 0.000 0.349 142 F C 0.598 176.162 175.800 -0.392 0.000 1.117 142 F CA -0.693 57.020 58.000 -0.478 0.000 1.104 142 F CB 1.215 40.081 39.000 -0.224 0.000 1.122 142 F HN 0.600 nan 8.300 nan 0.000 0.483 143 C N 1.278 120.358 119.300 -0.367 0.000 2.698 143 C HA 0.664 5.124 4.460 0.000 0.000 0.309 143 C C -0.675 174.204 174.990 -0.184 0.000 1.186 143 C CA -1.316 57.580 59.018 -0.203 0.000 1.474 143 C CB 0.747 28.376 27.740 -0.185 0.000 2.020 143 C HN 0.885 nan 8.230 nan 0.000 0.474 144 N N 0.240 118.938 118.700 -0.002 0.000 2.466 144 N HA 0.678 5.418 4.740 0.000 0.000 0.294 144 N C -0.595 174.934 175.510 0.032 0.000 1.129 144 N CA -0.366 52.741 53.050 0.095 0.000 0.931 144 N CB 1.580 40.168 38.487 0.168 0.000 1.193 144 N HN 1.044 nan 8.380 nan 0.000 0.500 145 A N 0.820 123.668 122.820 0.047 0.000 2.285 145 A HA 0.182 4.502 4.320 0.000 0.000 0.310 145 A C 0.696 178.258 177.584 -0.036 0.000 1.266 145 A CA -0.579 51.447 52.037 -0.017 0.000 0.832 145 A CB 0.745 19.755 19.000 0.016 0.000 1.163 145 A HN 0.893 nan 8.150 nan 0.000 0.499 146 E N 1.971 122.051 120.200 -0.200 0.000 2.072 146 E HA -0.050 4.301 4.350 0.000 0.000 0.191 146 E C -0.562 175.918 176.600 -0.199 0.000 0.985 146 E CA 0.981 57.208 56.400 -0.289 0.000 0.801 146 E CB 0.041 29.382 29.700 -0.598 0.000 0.750 146 E HN 0.655 nan 8.360 nan 0.000 0.452 147 F N 0.953 120.931 119.950 0.046 0.000 2.420 147 F HA 0.218 4.745 4.527 0.000 0.000 0.342 147 F C 0.249 176.070 175.800 0.035 0.000 1.113 147 F CA -1.711 56.305 58.000 0.027 0.000 1.059 147 F CB 0.972 39.989 39.000 0.028 0.000 1.128 147 F HN -0.240 nan 8.300 nan 0.000 0.475 148 V N 3.298 123.339 119.914 0.211 0.000 2.732 148 V HA 0.730 4.850 4.120 0.000 0.000 0.297 148 V C -0.135 176.032 176.094 0.121 0.000 1.060 148 V CA -0.660 61.718 62.300 0.131 0.000 1.038 148 V CB 1.004 32.852 31.823 0.041 0.000 1.003 148 V HN 0.736 nan 8.190 nan 0.000 0.481 149 I N -0.007 120.638 120.570 0.125 0.000 3.006 149 I HA 0.723 4.893 4.170 0.000 0.000 0.306 149 I C -2.856 173.342 176.117 0.135 0.000 1.250 149 I CA -2.641 58.733 61.300 0.123 0.000 0.996 149 I CB 2.399 40.481 38.000 0.136 0.000 1.261 149 I HN 0.440 nan 8.210 nan 0.000 0.442 150 P HA 0.086 nan 4.420 nan 0.000 0.271 150 P C -1.434 175.950 177.300 0.141 0.000 1.233 150 P CA 0.112 63.289 63.100 0.128 0.000 0.789 150 P CB 0.536 32.280 31.700 0.074 0.000 0.951 151 Q N 1.158 121.047 119.800 0.148 0.000 2.337 151 Q HA 0.360 4.700 4.340 0.000 0.000 0.264 151 Q C -1.946 174.101 176.000 0.078 0.000 1.007 151 Q CA -1.615 54.259 55.803 0.118 0.000 0.727 151 Q CB 1.469 30.288 28.738 0.134 0.000 1.256 151 Q HN 0.442 nan 8.270 nan 0.000 0.467 152 P HA 0.121 nan 4.420 nan 0.000 0.276 152 P C -0.553 176.782 177.300 0.057 0.000 1.244 152 P CA -0.512 62.625 63.100 0.060 0.000 0.801 152 P CB 0.876 32.603 31.700 0.046 0.000 1.006 153 N N 1.443 120.185 118.700 0.070 0.000 3.124 153 N HA -0.004 4.736 4.740 0.000 0.000 0.284 153 N C -0.122 175.427 175.510 0.066 0.000 1.209 153 N CA -0.196 52.900 53.050 0.078 0.000 1.149 153 N CB -0.775 37.773 38.487 0.102 0.000 1.434 153 N HN 0.268 nan 8.380 nan 0.000 0.529 154 D N 0.091 120.509 120.400 0.030 0.000 2.395 154 D HA 0.202 4.842 4.640 0.000 0.000 0.213 154 D C 1.083 177.384 176.300 0.002 0.000 1.110 154 D CA -0.041 53.973 54.000 0.023 0.000 0.835 154 D CB -0.272 40.532 40.800 0.007 0.000 0.965 154 D HN 0.275 nan 8.370 nan 0.000 0.505 155 G N 0.518 109.291 108.800 -0.044 0.000 2.160 155 G HA2 -0.306 3.654 3.960 0.000 0.000 0.244 155 G HA3 -0.306 3.654 3.960 0.000 0.000 0.244 155 G C 0.904 175.510 174.900 -0.490 0.000 1.022 155 G CA 0.791 45.780 45.100 -0.184 0.000 0.741 155 G HN 0.628 nan 8.290 nan 0.000 0.508 156 T N -3.748 110.571 114.554 -0.391 0.000 3.054 156 T HA 0.460 4.810 4.350 0.000 0.000 0.255 156 T C 0.213 174.687 174.700 -0.378 0.000 1.035 156 T CA 0.818 62.732 62.100 -0.310 0.000 0.941 156 T CB 0.840 69.622 68.868 -0.144 0.000 1.026 156 T HN 0.475 nan 8.240 nan 0.000 0.533 157 D N -0.156 119.910 120.400 -0.556 0.000 2.296 157 D HA 0.217 4.857 4.640 0.000 0.000 0.224 157 D C -0.591 175.504 176.300 -0.342 0.000 1.324 157 D CA -0.722 53.051 54.000 -0.379 0.000 0.940 157 D CB -0.093 40.617 40.800 -0.151 0.000 1.492 157 D HN 0.018 nan 8.370 nan 0.000 0.531 158 F N 0.986 120.947 119.950 0.018 0.000 2.797 158 F HA 0.116 4.643 4.527 -0.000 0.000 0.302 158 F C 1.612 177.413 175.800 0.001 0.000 1.130 158 F CA -0.171 57.836 58.000 0.011 0.000 1.387 158 F CB -0.469 38.535 39.000 0.006 0.000 1.107 158 F HN 0.227 nan 8.300 nan 0.000 0.577 159 S N 1.104 116.876 115.700 0.119 0.000 2.563 159 S HA -0.000 4.470 4.470 0.000 0.000 0.294 159 S C 1.172 175.789 174.600 0.029 0.000 1.279 159 S CA -0.408 57.832 58.200 0.067 0.000 1.069 159 S CB 0.472 63.693 63.200 0.035 0.000 0.828 159 S HN 0.385 nan 8.310 nan 0.000 0.497 160 L N 1.605 122.831 121.223 0.006 0.000 2.362 160 L HA -0.071 4.269 4.340 0.000 0.000 0.219 160 L C 1.687 178.494 176.870 -0.104 0.000 1.134 160 L CA 0.942 55.755 54.840 -0.044 0.000 0.807 160 L CB -0.711 41.325 42.059 -0.039 0.000 0.927 160 L HN 0.646 nan 8.230 nan 0.000 0.447 161 D N 0.109 120.472 120.400 -0.062 0.000 2.144 161 D HA -0.157 4.483 4.640 0.000 0.000 0.199 161 D C 1.340 177.577 176.300 -0.105 0.000 0.984 161 D CA 1.062 55.024 54.000 -0.065 0.000 0.834 161 D CB -0.086 40.711 40.800 -0.006 0.000 0.955 161 D HN 0.234 nan 8.370 nan 0.000 0.465 162 N N -0.125 118.540 118.700 -0.058 0.000 2.238 162 N HA 0.111 4.851 4.740 0.000 0.000 0.222 162 N C -0.713 174.784 175.510 -0.022 0.000 1.133 162 N CA 0.075 53.161 53.050 0.060 0.000 0.854 162 N CB 0.906 39.475 38.487 0.137 0.000 1.041 162 N HN -0.066 nan 8.380 nan 0.000 0.510 163 S N 0.725 116.254 115.700 -0.284 0.000 2.457 163 S HA 0.509 4.979 4.470 0.000 0.000 0.289 163 S C -0.725 173.620 174.600 -0.424 0.000 1.163 163 S CA -0.292 57.808 58.200 -0.167 0.000 1.078 163 S CB 0.654 63.810 63.200 -0.073 0.000 0.987 163 S HN 0.150 nan 8.310 nan 0.000 0.482 164 Y N 0.075 120.431 120.300 0.092 0.000 2.669 164 Y HA 0.696 5.246 4.550 -0.000 0.000 0.335 164 Y C 0.578 176.547 175.900 0.116 0.000 1.116 164 Y CA -0.894 57.270 58.100 0.107 0.000 1.081 164 Y CB 1.681 40.207 38.460 0.110 0.000 1.297 164 Y HN 0.553 nan 8.280 nan 0.000 0.484 165 T N 0.453 115.193 114.554 0.309 0.000 2.888 165 T HA 0.820 5.170 4.350 0.000 0.000 0.288 165 T C -1.140 173.707 174.700 0.244 0.000 1.063 165 T CA -0.648 61.587 62.100 0.226 0.000 1.010 165 T CB 0.968 69.943 68.868 0.179 0.000 1.214 165 T HN 0.564 nan 8.240 nan 0.000 0.533 166 M N 1.533 121.256 119.600 0.205 0.000 2.618 166 M HA 0.511 4.991 4.480 0.000 0.000 0.281 166 M C -1.629 174.815 176.300 0.240 0.000 1.267 166 M CA -0.848 54.589 55.300 0.229 0.000 0.845 166 M CB 2.510 35.211 32.600 0.168 0.000 1.732 166 M HN 0.623 nan 8.290 nan 0.000 0.461 167 F N 0.893 120.890 119.950 0.079 0.000 2.408 167 F HA 0.592 5.119 4.527 -0.000 0.000 0.344 167 F C -0.649 175.106 175.800 -0.075 0.000 1.112 167 F CA -0.012 57.943 58.000 -0.076 0.000 1.096 167 F CB 1.167 39.952 39.000 -0.359 0.000 1.129 167 F HN 0.402 nan 8.300 nan 0.000 0.486 168 T N 5.540 119.720 114.554 -0.625 0.000 2.829 168 T HA 0.748 5.098 4.350 0.000 0.000 0.280 168 T C -0.852 173.305 174.700 -0.905 0.000 0.999 168 T CA -0.572 61.179 62.100 -0.582 0.000 0.983 168 T CB 1.341 69.997 68.868 -0.354 0.000 0.968 168 T HN 0.758 nan 8.240 nan 0.000 0.446 169 A N 3.777 125.973 122.820 -1.039 0.000 2.304 169 A HA 0.810 5.130 4.320 0.000 0.000 0.314 169 A C -0.458 176.614 177.584 -0.852 0.000 1.187 169 A CA -0.697 50.597 52.037 -1.238 0.000 0.810 169 A CB 0.275 17.884 19.000 -2.317 0.000 1.183 169 A HN 0.848 nan 8.150 nan 0.000 0.487 170 I N 1.355 121.552 120.570 -0.621 0.000 2.493 170 I HA 0.255 4.425 4.170 0.000 0.000 0.298 170 I C -0.477 175.420 176.117 -0.366 0.000 0.998 170 I CA -0.783 60.264 61.300 -0.423 0.000 1.137 170 I CB 2.007 39.798 38.000 -0.348 0.000 1.310 170 I HN 0.675 nan 8.210 nan 0.000 0.445 171 D N 4.109 124.333 120.400 -0.293 0.000 2.339 171 D HA 0.280 4.920 4.640 0.000 0.000 0.256 171 D C 0.927 177.070 176.300 -0.261 0.000 1.214 171 D CA -0.062 53.754 54.000 -0.306 0.000 0.877 171 D CB 1.694 42.349 40.800 -0.241 0.000 1.111 171 D HN 0.626 nan 8.370 nan 0.000 0.478 172 A N 4.627 127.265 122.820 -0.302 0.000 1.948 172 A HA -0.197 4.123 4.320 0.000 0.000 0.220 172 A C 1.905 179.445 177.584 -0.074 0.000 1.177 172 A CA 1.194 53.113 52.037 -0.197 0.000 0.636 172 A CB -0.331 18.541 19.000 -0.214 0.000 0.815 172 A HN 0.628 nan 8.150 nan 0.000 0.449 173 E N -0.922 119.225 120.200 -0.089 0.000 2.216 173 E HA -0.047 4.303 4.350 0.000 0.000 0.192 173 E C 1.621 178.168 176.600 -0.089 0.000 0.988 173 E CA 1.531 57.898 56.400 -0.055 0.000 0.834 173 E CB -0.238 29.453 29.700 -0.015 0.000 0.772 173 E HN 0.616 nan 8.360 nan 0.000 0.479 174 T N -0.024 114.469 114.554 -0.100 0.000 2.990 174 T HA 0.100 4.450 4.350 0.000 0.000 0.250 174 T C 0.796 175.444 174.700 -0.088 0.000 1.041 174 T CA -0.129 61.920 62.100 -0.085 0.000 1.010 174 T CB 0.416 69.239 68.868 -0.076 0.000 1.003 174 T HN -0.039 nan 8.240 nan 0.000 0.499 175 M N 1.550 121.088 119.600 -0.102 0.000 2.818 175 M HA -0.127 4.353 4.480 0.000 0.000 0.194 175 M C -1.470 174.779 176.300 -0.085 0.000 0.586 175 M CA 0.598 55.848 55.300 -0.083 0.000 0.664 175 M CB -1.827 30.735 32.600 -0.064 0.000 2.418 175 M HN 0.197 nan 8.290 nan 0.000 0.517 176 D N -0.050 120.290 120.400 -0.100 0.000 2.168 176 D HA 0.526 5.166 4.640 0.000 0.000 0.246 176 D C 0.152 176.370 176.300 -0.138 0.000 1.050 176 D CA -0.373 53.572 54.000 -0.091 0.000 0.857 176 D CB 1.701 42.458 40.800 -0.071 0.000 1.169 176 D HN -0.034 nan 8.370 nan 0.000 0.453 177 V N 2.138 121.969 119.914 -0.137 0.000 2.599 177 V HA 0.157 4.277 4.120 0.000 0.000 0.300 177 V C 1.334 177.304 176.094 -0.208 0.000 1.034 177 V CA 0.298 62.477 62.300 -0.200 0.000 1.115 177 V CB 0.950 32.674 31.823 -0.165 0.000 0.934 177 V HN 0.766 nan 8.190 nan 0.000 0.485 178 A N 6.135 128.760 122.820 -0.325 0.000 1.862 178 A HA 0.256 4.576 4.320 0.000 0.000 0.211 178 A C 0.663 178.125 177.584 -0.203 0.000 1.220 178 A CA 0.867 52.737 52.037 -0.280 0.000 0.616 178 A CB 0.261 19.049 19.000 -0.354 0.000 0.878 178 A HN 0.942 nan 8.150 nan 0.000 0.453 179 W N -2.629 118.584 121.300 -0.146 0.000 2.989 179 W HA 0.645 5.305 4.660 -0.000 0.000 0.344 179 W C -1.760 174.660 176.519 -0.166 0.000 1.233 179 W CA -0.785 56.450 57.345 -0.184 0.000 1.187 179 W CB 0.453 29.787 29.460 -0.210 0.000 1.443 179 W HN 0.149 nan 8.180 nan 0.000 0.573 180 Q N 1.088 121.047 119.800 0.266 0.000 2.372 180 Q HA 0.574 4.914 4.340 0.000 0.000 0.273 180 Q C -1.211 174.945 176.000 0.260 0.000 1.078 180 Q CA -1.103 54.818 55.803 0.198 0.000 0.806 180 Q CB 3.475 32.259 28.738 0.076 0.000 1.332 180 Q HN 0.265 nan 8.270 nan 0.000 0.435 181 V N 3.040 123.142 119.914 0.313 0.000 2.409 181 V HA 0.426 4.546 4.120 0.000 0.000 0.291 181 V C -0.054 176.219 176.094 0.298 0.000 1.020 181 V CA -0.676 61.797 62.300 0.289 0.000 0.848 181 V CB 1.307 33.380 31.823 0.418 0.000 0.990 181 V HN 0.667 nan 8.190 nan 0.000 0.430 182 I N 5.660 126.360 120.570 0.217 0.000 2.529 182 I HA 0.417 4.587 4.170 0.000 0.000 0.284 182 I C 0.216 176.488 176.117 0.259 0.000 1.082 182 I CA 0.030 61.450 61.300 0.200 0.000 1.406 182 I CB 1.186 39.239 38.000 0.088 0.000 1.405 182 I HN 0.578 nan 8.210 nan 0.000 0.548 183 V N 2.158 122.259 119.914 0.312 0.000 3.158 183 V HA 0.604 4.724 4.120 0.000 0.000 0.311 183 V C -0.722 175.616 176.094 0.406 0.000 1.181 183 V CA -0.977 61.549 62.300 0.377 0.000 1.054 183 V CB 2.124 34.210 31.823 0.438 0.000 1.085 183 V HN 0.534 nan 8.190 nan 0.000 0.446 184 D N 0.087 120.741 120.400 0.424 0.000 2.388 184 D HA 0.601 5.241 4.640 0.000 0.000 0.254 184 D C 0.828 177.470 176.300 0.572 0.000 1.111 184 D CA 1.117 55.362 54.000 0.409 0.000 0.993 184 D CB 1.398 42.279 40.800 0.134 0.000 1.118 184 D HN 1.397 nan 8.370 nan 0.000 0.502 185 G N 0.944 109.983 108.800 0.399 0.000 2.614 185 G HA2 -0.280 3.680 3.960 0.000 0.000 0.303 185 G HA3 -0.280 3.680 3.960 0.000 0.000 0.303 185 G C 0.050 175.026 174.900 0.125 0.000 1.270 185 G CA 0.873 46.066 45.100 0.155 0.000 0.988 185 G HN 0.885 nan 8.290 nan 0.000 0.551 186 N N -2.315 116.396 118.700 0.018 0.000 3.343 186 N HA 0.744 5.484 4.740 0.000 0.000 0.330 186 N C -1.037 174.518 175.510 0.075 0.000 1.560 186 N CA -1.243 51.816 53.050 0.016 0.000 0.752 186 N CB 1.451 39.836 38.487 -0.169 0.000 1.863 186 N HN 0.676 nan 8.380 nan 0.000 0.636 187 L N -0.321 120.946 121.223 0.073 0.000 2.408 187 L HA 0.407 4.747 4.340 0.000 0.000 0.268 187 L C -0.234 176.745 176.870 0.181 0.000 0.986 187 L CA -0.681 54.255 54.840 0.160 0.000 0.820 187 L CB 1.951 44.150 42.059 0.233 0.000 1.303 187 L HN 0.737 nan 8.230 nan 0.000 0.411 188 D N 0.797 121.340 120.400 0.238 0.000 2.855 188 D HA 0.177 4.817 4.640 0.000 0.000 0.257 188 D C -0.104 176.328 176.300 0.220 0.000 1.542 188 D CA 0.457 54.678 54.000 0.368 0.000 1.164 188 D CB 0.656 41.691 40.800 0.392 0.000 1.004 188 D HN 0.585 nan 8.370 nan 0.000 0.293 189 N N -1.322 117.419 118.700 0.069 0.000 2.525 189 N HA 0.517 5.257 4.740 0.000 0.000 0.288 189 N C -0.824 174.687 175.510 0.001 0.000 1.242 189 N CA -0.454 52.556 53.050 -0.067 0.000 0.905 189 N CB 2.346 40.745 38.487 -0.148 0.000 1.258 189 N HN 0.041 nan 8.380 nan 0.000 0.551 190 T N -1.150 113.393 114.554 -0.018 0.000 2.769 190 T HA 0.440 4.790 4.350 0.000 0.000 0.306 190 T C -2.320 172.388 174.700 0.014 0.000 1.400 190 T CA -0.515 61.596 62.100 0.018 0.000 1.007 190 T CB 1.354 70.296 68.868 0.122 0.000 1.392 190 T HN 0.457 nan 8.240 nan 0.000 0.500 191 D N -0.485 119.916 120.400 0.002 0.000 2.710 191 D HA 0.646 5.286 4.640 0.000 0.000 0.276 191 D C -1.561 174.819 176.300 0.133 0.000 1.267 191 D CA -0.145 53.908 54.000 0.089 0.000 0.772 191 D CB 2.081 43.004 40.800 0.204 0.000 1.299 191 D HN 0.900 nan 8.370 nan 0.000 0.421 192 A N 0.767 123.735 122.820 0.247 0.000 2.423 192 A HA 0.670 4.990 4.320 0.000 0.000 0.304 192 A C -0.419 177.349 177.584 0.307 0.000 1.104 192 A CA -0.526 51.686 52.037 0.292 0.000 0.757 192 A CB 1.340 20.449 19.000 0.182 0.000 1.313 192 A HN 0.566 nan 8.150 nan 0.000 0.423 193 D N -0.820 119.751 120.400 0.286 0.000 2.376 193 D HA 0.163 4.803 4.640 0.000 0.000 0.268 193 D C -0.506 175.832 176.300 0.063 0.000 1.252 193 D CA 0.238 54.295 54.000 0.096 0.000 1.041 193 D CB 0.012 40.859 40.800 0.079 0.000 1.109 193 D HN 0.377 nan 8.370 nan 0.000 0.552 194 Y N -1.773 118.514 120.300 -0.020 0.000 2.751 194 Y HA 0.244 4.795 4.550 0.000 0.000 0.289 194 Y C 1.385 177.288 175.900 0.005 0.000 1.110 194 Y CA 0.051 58.150 58.100 -0.002 0.000 1.251 194 Y CB 0.297 38.733 38.460 -0.040 0.000 1.178 194 Y HN 0.592 nan 8.280 nan 0.000 0.540 195 T N -6.176 108.451 114.554 0.122 0.000 3.057 195 T HA 0.382 4.732 4.350 0.000 0.000 0.254 195 T C 1.671 176.404 174.700 0.055 0.000 0.965 195 T CA 0.652 62.796 62.100 0.073 0.000 0.978 195 T CB 0.328 69.223 68.868 0.046 0.000 1.169 195 T HN 0.289 nan 8.240 nan 0.000 0.489 196 G N 1.565 110.407 108.800 0.070 0.000 2.179 196 G HA2 -0.233 3.727 3.960 0.000 0.000 0.220 196 G HA3 -0.233 3.727 3.960 0.000 0.000 0.220 196 G C 0.625 175.553 174.900 0.046 0.000 0.990 196 G CA 0.624 45.785 45.100 0.102 0.000 0.646 196 G HN 0.717 nan 8.290 nan 0.000 0.517 197 K N -0.971 119.373 120.400 -0.093 0.000 2.284 197 K HA 0.333 4.653 4.320 0.000 0.000 0.198 197 K C 0.006 176.285 176.600 -0.534 0.000 1.048 197 K CA 0.294 56.364 56.287 -0.362 0.000 0.987 197 K CB 0.202 32.352 32.500 -0.583 0.000 0.800 197 K HN 0.327 nan 8.250 nan 0.000 0.486 198 Y N -0.314 120.005 120.300 0.032 0.000 2.485 198 Y HA 0.609 5.159 4.550 -0.000 0.000 0.345 198 Y C -0.500 175.438 175.900 0.063 0.000 0.998 198 Y CA -1.264 56.861 58.100 0.040 0.000 1.059 198 Y CB 2.286 40.823 38.460 0.129 0.000 1.234 198 Y HN -0.037 nan 8.280 nan 0.000 0.461 199 A N 1.241 124.132 122.820 0.118 0.000 2.488 199 A HA 0.813 5.133 4.320 0.000 0.000 0.298 199 A C -0.812 176.665 177.584 -0.178 0.000 1.044 199 A CA -0.605 51.330 52.037 -0.170 0.000 0.693 199 A CB 1.193 19.761 19.000 -0.720 0.000 1.272 199 A HN 0.744 nan 8.150 nan 0.000 0.402 200 T N -1.101 113.200 114.554 -0.421 0.000 2.906 200 T HA 0.857 5.207 4.350 0.000 0.000 0.295 200 T C -0.392 174.163 174.700 -0.242 0.000 1.061 200 T CA -0.617 61.225 62.100 -0.430 0.000 1.000 200 T CB 1.719 70.039 68.868 -0.913 0.000 1.103 200 T HN 0.767 nan 8.240 nan 0.000 0.486 201 S N 1.189 116.842 115.700 -0.078 0.000 2.549 201 S HA 0.749 5.219 4.470 0.000 0.000 0.280 201 S C 0.152 174.792 174.600 0.067 0.000 1.109 201 S CA -0.972 57.251 58.200 0.038 0.000 0.905 201 S CB 1.911 65.215 63.200 0.174 0.000 1.081 201 S HN 1.131 nan 8.310 nan 0.000 0.477 202 T N -1.240 113.364 114.554 0.084 0.000 2.816 202 T HA 0.623 4.973 4.350 0.000 0.000 0.282 202 T C -0.027 174.756 174.700 0.140 0.000 0.993 202 T CA -0.697 61.468 62.100 0.109 0.000 0.994 202 T CB 0.906 69.828 68.868 0.090 0.000 1.025 202 T HN 0.755 nan 8.240 nan 0.000 0.529 203 C N 2.491 121.830 119.300 0.066 0.000 2.701 203 C HA 0.668 5.128 4.460 0.000 0.000 0.336 203 C C 0.030 174.942 174.990 -0.130 0.000 1.123 203 C CA -0.807 58.151 59.018 -0.100 0.000 1.326 203 C CB -0.335 27.171 27.740 -0.389 0.000 1.833 203 C HN 1.034 nan 8.230 nan 0.000 0.473 204 Y N 2.947 123.176 120.300 -0.119 0.000 2.432 204 Y HA 0.512 5.062 4.550 -0.000 0.000 0.252 204 Y C 0.743 176.564 175.900 -0.133 0.000 1.097 204 Y CA 0.098 58.133 58.100 -0.108 0.000 1.250 204 Y CB -0.185 38.267 38.460 -0.013 0.000 1.245 204 Y HN 0.530 nan 8.280 nan 0.000 0.522 205 N N 1.336 119.723 118.700 -0.521 0.000 2.598 205 N HA 0.069 4.809 4.740 0.000 0.000 0.309 205 N C 0.842 176.156 175.510 -0.327 0.000 1.645 205 N CA 0.677 53.515 53.050 -0.353 0.000 0.936 205 N CB 0.346 38.578 38.487 -0.424 0.000 1.323 205 N HN 0.442 nan 8.380 nan 0.000 0.497 206 S N -0.305 115.117 115.700 -0.463 0.000 2.440 206 S HA -0.149 4.321 4.470 0.000 0.000 0.238 206 S C 1.166 175.633 174.600 -0.221 0.000 1.010 206 S CA 1.024 58.882 58.200 -0.571 0.000 0.972 206 S CB -0.085 62.508 63.200 -1.011 0.000 0.774 206 S HN 0.314 nan 8.310 nan 0.000 0.501 207 E N 1.042 121.141 120.200 -0.168 0.000 2.427 207 E HA 0.182 4.532 4.350 0.000 0.000 0.196 207 E C 0.497 177.055 176.600 -0.070 0.000 1.028 207 E CA -0.026 56.323 56.400 -0.085 0.000 0.864 207 E CB -0.368 29.294 29.700 -0.064 0.000 0.813 207 E HN 0.460 nan 8.360 nan 0.000 0.514 208 R N -0.324 120.122 120.500 -0.091 0.000 3.322 208 R HA -0.203 4.137 4.340 0.000 0.000 0.253 208 R C -0.630 175.634 176.300 -0.060 0.000 0.987 208 R CA 0.394 56.445 56.100 -0.081 0.000 0.666 208 R CB -2.100 28.140 30.300 -0.100 0.000 1.072 208 R HN 0.245 nan 8.270 nan 0.000 0.447 209 A N -0.485 122.309 122.820 -0.044 0.000 2.322 209 A HA 0.623 4.943 4.320 0.000 0.000 0.327 209 A C 0.696 178.269 177.584 -0.019 0.000 1.134 209 A CA -0.193 51.826 52.037 -0.029 0.000 0.831 209 A CB 1.870 20.857 19.000 -0.021 0.000 1.288 209 A HN 0.098 nan 8.150 nan 0.000 0.472 210 V N 0.164 120.063 119.914 -0.025 0.000 2.922 210 V HA 0.084 4.204 4.120 0.000 0.000 0.242 210 V C 0.464 176.542 176.094 -0.027 0.000 1.094 210 V CA 1.402 63.680 62.300 -0.035 0.000 1.106 210 V CB -0.409 31.383 31.823 -0.052 0.000 0.799 210 V HN 0.949 nan 8.190 nan 0.000 0.474 211 D N 0.398 120.785 120.400 -0.021 0.000 2.382 211 D HA -0.014 4.626 4.640 0.000 0.000 0.245 211 D C 1.412 177.708 176.300 -0.007 0.000 1.120 211 D CA -0.144 53.846 54.000 -0.017 0.000 0.890 211 D CB 1.644 42.435 40.800 -0.016 0.000 1.201 211 D HN 0.295 nan 8.370 nan 0.000 0.433 212 L N 1.895 123.113 121.223 -0.008 0.000 1.997 212 L HA -0.342 3.998 4.340 0.000 0.000 0.216 212 L C 2.573 179.443 176.870 0.001 0.000 1.074 212 L CA 2.346 57.185 54.840 -0.002 0.000 0.763 212 L CB -0.578 41.476 42.059 -0.009 0.000 0.890 212 L HN 0.695 nan 8.230 nan 0.000 0.434 213 A N -0.219 122.599 122.820 -0.003 0.000 1.873 213 A HA -0.239 4.081 4.320 0.000 0.000 0.218 213 A C 2.288 179.871 177.584 -0.002 0.000 1.193 213 A CA 2.024 54.059 52.037 -0.002 0.000 0.629 213 A CB -1.537 17.461 19.000 -0.004 0.000 0.826 213 A HN 0.560 nan 8.150 nan 0.000 0.447 214 G N -0.872 107.925 108.800 -0.003 0.000 2.462 214 G HA2 -0.229 3.731 3.960 0.000 0.000 0.220 214 G HA3 -0.229 3.731 3.960 0.000 0.000 0.220 214 G C 1.620 176.517 174.900 -0.005 0.000 1.121 214 G CA 2.038 47.133 45.100 -0.007 0.000 0.758 214 G HN 0.818 nan 8.290 nan 0.000 0.559 215 T N -2.305 112.256 114.554 0.012 0.000 3.085 215 T HA 0.198 4.548 4.350 0.000 0.000 0.263 215 T C 2.001 176.719 174.700 0.029 0.000 1.127 215 T CA 0.710 62.831 62.100 0.037 0.000 1.103 215 T CB -0.084 68.845 68.868 0.102 0.000 0.921 215 T HN 0.268 nan 8.240 nan 0.000 0.510 216 M N -0.517 119.090 119.600 0.011 0.000 2.313 216 M HA 0.404 4.884 4.480 0.000 0.000 0.273 216 M C 2.125 178.422 176.300 -0.005 0.000 1.049 216 M CA -0.414 54.888 55.300 0.003 0.000 1.004 216 M CB 0.353 32.953 32.600 0.002 0.000 1.461 216 M HN 0.087 nan 8.290 nan 0.000 0.514 217 R N 1.711 122.205 120.500 -0.009 0.000 2.127 217 R HA -0.094 4.246 4.340 0.000 0.000 0.228 217 R C 0.256 176.549 176.300 -0.010 0.000 1.125 217 R CA 1.517 57.611 56.100 -0.010 0.000 0.904 217 R CB -0.138 30.155 30.300 -0.012 0.000 0.831 217 R HN 0.321 nan 8.270 nan 0.000 0.431 218 N N 1.783 120.472 118.700 -0.019 0.000 2.412 218 N HA -0.076 4.664 4.740 0.000 0.000 0.254 218 N C 0.157 175.661 175.510 -0.010 0.000 1.232 218 N CA 0.360 53.401 53.050 -0.015 0.000 0.880 218 N CB 0.568 39.038 38.487 -0.029 0.000 1.076 218 N HN 0.274 nan 8.380 nan 0.000 0.458 219 D N 1.335 121.736 120.400 0.002 0.000 2.219 219 D HA -0.055 4.585 4.640 0.000 0.000 0.205 219 D C 0.214 176.520 176.300 0.008 0.000 0.970 219 D CA 1.340 55.344 54.000 0.007 0.000 0.851 219 D CB 0.512 41.320 40.800 0.014 0.000 0.943 219 D HN 0.407 nan 8.370 nan 0.000 0.488 220 R N 0.089 120.596 120.500 0.011 0.000 2.744 220 R HA 0.274 4.614 4.340 0.000 0.000 0.279 220 R C -0.247 176.045 176.300 -0.013 0.000 0.977 220 R CA -0.663 55.448 56.100 0.019 0.000 0.906 220 R CB 2.412 32.745 30.300 0.056 0.000 1.197 220 R HN -0.143 nan 8.270 nan 0.000 0.463 221 D N 0.314 120.686 120.400 -0.046 0.000 2.995 221 D HA 0.413 5.053 4.640 0.000 0.000 0.208 221 D C -0.356 175.952 176.300 0.013 0.000 1.222 221 D CA 0.287 54.146 54.000 -0.235 0.000 1.201 221 D CB 0.555 41.164 40.800 -0.318 0.000 1.099 221 D HN 0.432 nan 8.370 nan 0.000 0.449 222 W N -1.244 120.092 121.300 0.060 0.000 2.743 222 W HA 0.545 5.205 4.660 -0.000 0.000 0.434 222 W C -2.242 174.297 176.519 0.034 0.000 1.048 222 W CA -0.831 56.549 57.345 0.057 0.000 1.170 222 W CB 0.242 29.767 29.460 0.110 0.000 1.466 222 W HN -0.032 nan 8.180 nan 0.000 0.596 223 V N 2.545 122.728 119.914 0.448 0.000 2.462 223 V HA 0.439 4.559 4.120 0.000 0.000 0.288 223 V C -0.421 175.661 176.094 -0.020 0.000 1.020 223 V CA -0.984 61.430 62.300 0.190 0.000 0.857 223 V CB 1.160 33.013 31.823 0.050 0.000 1.013 223 V HN 0.559 nan 8.190 nan 0.000 0.431 224 V N 5.636 125.479 119.914 -0.117 0.000 2.555 224 V HA 0.325 4.445 4.120 0.000 0.000 0.286 224 V C 0.178 175.822 176.094 -0.750 0.000 1.044 224 V CA -0.297 61.589 62.300 -0.690 0.000 1.026 224 V CB 1.389 32.691 31.823 -0.869 0.000 0.981 224 V HN 0.551 nan 8.190 nan 0.000 0.480 225 V N 5.543 125.004 119.914 -0.756 0.000 2.384 225 V HA 0.484 4.604 4.120 0.000 0.000 0.287 225 V C -0.492 175.341 176.094 -0.435 0.000 1.020 225 V CA -0.414 61.627 62.300 -0.432 0.000 0.850 225 V CB 1.223 32.972 31.823 -0.123 0.000 0.987 225 V HN 0.646 nan 8.190 nan 0.000 0.436 226 F N 2.944 122.795 119.950 -0.165 0.000 2.420 226 F HA 0.419 4.946 4.527 -0.000 0.000 0.342 226 F C 0.794 176.577 175.800 -0.027 0.000 1.113 226 F CA -0.606 57.321 58.000 -0.121 0.000 1.059 226 F CB 1.044 39.843 39.000 -0.334 0.000 1.128 226 F HN 0.398 nan 8.300 nan 0.000 0.475 227 N N 3.245 121.995 118.700 0.084 0.000 2.719 227 N HA 0.112 4.852 4.740 0.000 0.000 0.243 227 N C 0.887 176.333 175.510 -0.106 0.000 1.104 227 N CA 0.039 52.984 53.050 -0.174 0.000 0.981 227 N CB 0.929 39.191 38.487 -0.375 0.000 1.290 227 N HN 0.482 nan 8.380 nan 0.000 0.513 228 V N 2.691 122.545 119.914 -0.100 0.000 2.324 228 V HA -0.243 3.877 4.120 0.000 0.000 0.250 228 V C 2.288 178.309 176.094 -0.122 0.000 1.060 228 V CA 1.738 63.995 62.300 -0.071 0.000 1.042 228 V CB -0.582 31.294 31.823 0.087 0.000 0.650 228 V HN 0.648 nan 8.190 nan 0.000 0.450 229 E N 0.108 120.225 120.200 -0.138 0.000 2.097 229 E HA -0.262 4.088 4.350 0.000 0.000 0.196 229 E C 2.497 179.054 176.600 -0.071 0.000 1.000 229 E CA 1.602 57.942 56.400 -0.101 0.000 0.804 229 E CB -0.057 29.547 29.700 -0.160 0.000 0.740 229 E HN 0.527 nan 8.360 nan 0.000 0.454 230 R N -0.213 120.254 120.500 -0.055 0.000 2.119 230 R HA -0.009 4.331 4.340 0.000 0.000 0.222 230 R C 2.460 178.831 176.300 0.118 0.000 1.088 230 R CA 0.965 57.108 56.100 0.072 0.000 0.984 230 R CB -0.101 30.285 30.300 0.142 0.000 0.884 230 R HN 0.282 nan 8.270 nan 0.000 0.447 231 I N 0.511 121.012 120.570 -0.114 0.000 2.163 231 I HA -0.250 3.920 4.170 0.000 0.000 0.240 231 I C 2.615 178.346 176.117 -0.642 0.000 1.081 231 I CA 1.289 62.221 61.300 -0.614 0.000 1.353 231 I CB -0.450 36.927 38.000 -1.039 0.000 1.054 231 I HN 0.157 nan 8.210 nan 0.000 0.407 232 A N 0.892 123.415 122.820 -0.496 0.000 1.883 232 A HA -0.205 4.115 4.320 0.000 0.000 0.217 232 A C 2.555 180.079 177.584 -0.101 0.000 1.186 232 A CA 2.053 53.936 52.037 -0.256 0.000 0.624 232 A CB -0.987 18.033 19.000 0.033 0.000 0.822 232 A HN 0.441 nan 8.150 nan 0.000 0.444 233 A N -0.260 122.533 122.820 -0.045 0.000 1.940 233 A HA 0.114 4.434 4.320 0.000 0.000 0.219 233 A C 2.493 180.101 177.584 0.039 0.000 1.176 233 A CA 2.260 54.306 52.037 0.016 0.000 0.631 233 A CB -0.985 18.033 19.000 0.029 0.000 0.814 233 A HN 1.091 nan 8.150 nan 0.000 0.446 234 A N -0.597 122.249 122.820 0.043 0.000 1.898 234 A HA 0.024 4.344 4.320 0.000 0.000 0.216 234 A C 2.223 179.867 177.584 0.099 0.000 1.181 234 A CA 1.743 53.846 52.037 0.111 0.000 0.620 234 A CB -0.922 18.204 19.000 0.209 0.000 0.819 234 A HN 0.411 nan 8.150 nan 0.000 0.442 235 V N 0.396 120.299 119.914 -0.019 0.000 2.343 235 V HA -0.271 3.849 4.120 0.000 0.000 0.247 235 V C 2.523 178.702 176.094 0.142 0.000 1.051 235 V CA 2.355 64.677 62.300 0.036 0.000 1.036 235 V CB -0.707 31.014 31.823 -0.169 0.000 0.654 235 V HN 0.685 nan 8.190 nan 0.000 0.451 236 K N 0.530 120.979 120.400 0.083 0.000 2.097 236 K HA -0.151 4.169 4.320 0.000 0.000 0.206 236 K C 2.006 178.679 176.600 0.121 0.000 1.049 236 K CA 1.524 57.871 56.287 0.099 0.000 0.933 236 K CB -0.274 32.268 32.500 0.069 0.000 0.717 236 K HN 0.454 nan 8.250 nan 0.000 0.442 237 A N 0.033 122.923 122.820 0.117 0.000 2.168 237 A HA 0.124 4.444 4.320 0.000 0.000 0.215 237 A C 1.415 179.065 177.584 0.109 0.000 1.152 237 A CA 1.081 53.177 52.037 0.098 0.000 0.716 237 A CB -0.445 18.604 19.000 0.082 0.000 0.794 237 A HN 0.585 nan 8.150 nan 0.000 0.465 238 G N -0.747 108.175 108.800 0.204 0.000 2.141 238 G HA2 -0.218 3.742 3.960 0.000 0.000 0.242 238 G HA3 -0.218 3.742 3.960 0.000 0.000 0.242 238 G C -0.136 174.704 174.900 -0.100 0.000 0.982 238 G CA 0.085 45.261 45.100 0.127 0.000 0.662 238 G HN 0.455 nan 8.290 nan 0.000 0.527 239 N N 0.800 119.558 118.700 0.096 0.000 2.807 239 N HA 0.551 5.291 4.740 0.000 0.000 0.259 239 N C -0.220 175.387 175.510 0.162 0.000 1.149 239 N CA 0.726 53.807 53.050 0.053 0.000 1.042 239 N CB -0.301 38.255 38.487 0.115 0.000 1.367 239 N HN 0.705 nan 8.380 nan 0.000 0.516 240 F N -1.499 118.468 119.950 0.028 0.000 2.773 240 F HA 0.580 5.107 4.527 0.000 0.000 0.314 240 F C -0.880 174.935 175.800 0.026 0.000 1.160 240 F CA -1.216 56.795 58.000 0.018 0.000 0.920 240 F CB 1.274 40.274 39.000 0.000 0.000 1.323 240 F HN -0.251 nan 8.300 nan 0.000 0.457 241 K N -0.277 120.297 120.400 0.290 0.000 2.261 241 K HA 0.824 5.144 4.320 0.000 0.000 0.242 241 K C -1.313 175.466 176.600 0.299 0.000 1.083 241 K CA -0.864 55.527 56.287 0.173 0.000 0.880 241 K CB 2.367 34.921 32.500 0.090 0.000 1.353 241 K HN 0.907 nan 8.250 nan 0.000 0.486 242 T N -1.479 113.181 114.554 0.177 0.000 2.893 242 T HA 0.620 4.970 4.350 0.000 0.000 0.293 242 T C -0.395 174.365 174.700 0.099 0.000 1.027 242 T CA -0.809 61.386 62.100 0.158 0.000 0.988 242 T CB 0.713 69.674 68.868 0.155 0.000 1.043 242 T HN 0.356 nan 8.240 nan 0.000 0.461 243 I N 2.326 122.948 120.570 0.087 0.000 2.441 243 I HA 0.595 4.765 4.170 0.000 0.000 0.295 243 I C 1.377 177.530 176.117 0.060 0.000 0.994 243 I CA -0.373 60.968 61.300 0.069 0.000 1.144 243 I CB 1.204 39.246 38.000 0.071 0.000 1.314 243 I HN 1.169 nan 8.210 nan 0.000 0.445 244 G N 5.397 114.228 108.800 0.052 0.000 2.611 244 G HA2 -0.291 3.669 3.960 0.000 0.000 0.301 244 G HA3 -0.291 3.669 3.960 0.000 0.000 0.301 244 G C 0.344 175.270 174.900 0.042 0.000 1.233 244 G CA 0.528 45.655 45.100 0.045 0.000 0.993 244 G HN 0.673 nan 8.290 nan 0.000 0.553 245 D N 0.752 121.176 120.400 0.039 0.000 2.339 245 D HA 0.281 4.921 4.640 0.000 0.000 0.217 245 D C 1.180 177.503 176.300 0.037 0.000 1.050 245 D CA 0.917 54.938 54.000 0.035 0.000 0.856 245 D CB 0.458 41.275 40.800 0.028 0.000 0.922 245 D HN 0.385 nan 8.370 nan 0.000 0.518 246 S N 0.544 116.270 115.700 0.043 0.000 2.586 246 S HA 0.144 4.614 4.470 0.000 0.000 0.274 246 S C 1.036 175.668 174.600 0.053 0.000 1.281 246 S CA -0.426 57.799 58.200 0.042 0.000 1.035 246 S CB 0.985 64.209 63.200 0.039 0.000 0.962 246 S HN -0.184 nan 8.310 nan 0.000 0.512 247 K N 2.499 122.928 120.400 0.047 0.000 2.358 247 K HA 0.213 4.533 4.320 0.000 0.000 0.197 247 K C -0.165 176.464 176.600 0.049 0.000 1.025 247 K CA 0.019 56.346 56.287 0.066 0.000 1.104 247 K CB -0.018 32.516 32.500 0.057 0.000 0.855 247 K HN 0.437 nan 8.250 nan 0.000 0.531 248 V N 4.259 124.183 119.914 0.018 0.000 2.599 248 V HA 0.013 4.133 4.120 0.000 0.000 0.300 248 V C -2.222 173.839 176.094 -0.056 0.000 1.034 248 V CA -1.083 61.197 62.300 -0.032 0.000 1.115 248 V CB 0.182 31.989 31.823 -0.027 0.000 0.934 248 V HN 0.031 nan 8.190 nan 0.000 0.485 249 P HA 0.207 nan 4.420 nan 0.000 0.271 249 P C -0.860 176.372 177.300 -0.113 0.000 1.226 249 P CA 0.147 62.913 63.100 -0.555 0.000 0.765 249 P CB 0.613 31.594 31.700 -1.198 0.000 0.835 250 V N 4.925 124.893 119.914 0.090 0.000 2.540 250 V HA 0.466 4.586 4.120 0.000 0.000 0.302 250 V C 0.290 176.459 176.094 0.125 0.000 1.035 250 V CA -0.744 61.624 62.300 0.113 0.000 0.873 250 V CB 2.093 33.988 31.823 0.121 0.000 0.992 250 V HN 0.369 nan 8.190 nan 0.000 0.428 251 V N 0.155 120.085 119.914 0.027 0.000 2.815 251 V HA 0.702 4.822 4.120 0.000 0.000 0.314 251 V C -0.653 175.473 176.094 0.053 0.000 1.064 251 V CA -0.698 61.581 62.300 -0.035 0.000 0.952 251 V CB 2.136 33.672 31.823 -0.479 0.000 1.020 251 V HN 0.759 nan 8.190 nan 0.000 0.439 252 D N 2.410 122.905 120.400 0.158 0.000 2.280 252 D HA 0.514 5.154 4.640 0.000 0.000 0.243 252 D C 0.666 177.138 176.300 0.287 0.000 1.129 252 D CA 0.308 54.412 54.000 0.175 0.000 0.848 252 D CB 1.719 42.592 40.800 0.121 0.000 1.107 252 D HN 0.971 nan 8.370 nan 0.000 0.471 253 G N 3.552 112.501 108.800 0.249 0.000 3.575 253 G HA2 0.074 4.034 3.960 0.000 0.000 0.273 253 G HA3 0.074 4.034 3.960 0.000 0.000 0.273 253 G C 0.540 175.578 174.900 0.231 0.000 1.053 253 G CA -0.347 44.916 45.100 0.272 0.000 0.803 253 G HN 0.304 nan 8.290 nan 0.000 0.528 254 R N 0.340 120.941 120.500 0.169 0.000 2.390 254 R HA 0.509 4.849 4.340 0.000 0.000 0.291 254 R C 1.245 177.562 176.300 0.028 0.000 1.070 254 R CA 0.723 56.888 56.100 0.108 0.000 1.014 254 R CB 1.108 31.435 30.300 0.044 0.000 1.007 254 R HN 0.298 nan 8.270 nan 0.000 0.466 255 G N 2.479 111.221 108.800 -0.096 0.000 2.556 255 G HA2 -0.347 3.613 3.960 0.000 0.000 0.283 255 G HA3 -0.347 3.613 3.960 0.000 0.000 0.283 255 G C -0.506 174.354 174.900 -0.066 0.000 1.177 255 G CA -0.241 44.776 45.100 -0.139 0.000 0.978 255 G HN 0.652 nan 8.290 nan 0.000 0.554 256 E N 1.357 121.518 120.200 -0.064 0.000 2.003 256 E HA 0.483 4.833 4.350 0.000 0.000 0.279 256 E C -0.267 176.296 176.600 -0.062 0.000 1.132 256 E CA 0.382 56.740 56.400 -0.069 0.000 0.888 256 E CB 0.883 30.538 29.700 -0.075 0.000 1.056 256 E HN 0.474 nan 8.360 nan 0.000 0.399 257 S N 2.127 117.789 115.700 -0.065 0.000 2.548 257 S HA 0.103 4.573 4.470 0.000 0.000 0.286 257 S C 0.763 175.266 174.600 -0.162 0.000 1.098 257 S CA -0.760 57.384 58.200 -0.092 0.000 0.930 257 S CB 1.125 64.347 63.200 0.036 0.000 1.070 257 S HN 0.600 nan 8.310 nan 0.000 0.480 258 E N 2.501 122.509 120.200 -0.321 0.000 2.418 258 E HA -0.063 4.287 4.350 0.000 0.000 0.197 258 E C 0.394 176.931 176.600 -0.105 0.000 1.026 258 E CA 1.015 57.256 56.400 -0.267 0.000 0.862 258 E CB -0.294 29.165 29.700 -0.402 0.000 0.799 258 E HN 0.646 nan 8.360 nan 0.000 0.518 259 F N 2.275 122.291 119.950 0.110 0.000 2.335 259 F HA 0.100 4.627 4.527 -0.000 0.000 0.296 259 F C 1.421 177.329 175.800 0.179 0.000 1.091 259 F CA 0.757 58.828 58.000 0.117 0.000 1.399 259 F CB -0.215 38.811 39.000 0.044 0.000 1.067 259 F HN -0.023 nan 8.300 nan 0.000 0.520 260 T N -1.856 112.808 114.554 0.184 0.000 2.907 260 T HA 0.795 5.145 4.350 0.000 0.000 0.290 260 T C -0.931 173.504 174.700 -0.442 0.000 1.066 260 T CA -0.931 61.069 62.100 -0.166 0.000 1.012 260 T CB 2.822 71.372 68.868 -0.531 0.000 1.184 260 T HN -0.134 nan 8.240 nan 0.000 0.522 261 R N 0.190 120.287 120.500 -0.671 0.000 2.510 261 R HA 0.479 4.819 4.340 0.000 0.000 0.287 261 R C -2.073 173.806 176.300 -0.702 0.000 1.084 261 R CA -0.705 54.983 56.100 -0.686 0.000 0.934 261 R CB 0.944 30.744 30.300 -0.832 0.000 1.201 261 R HN 0.758 nan 8.270 nan 0.000 0.431 262 Y N 4.307 124.320 120.300 -0.478 0.000 2.454 262 Y HA 0.423 4.973 4.550 0.000 0.000 0.345 262 Y C 0.421 176.157 175.900 -0.274 0.000 0.970 262 Y CA -0.502 57.277 58.100 -0.535 0.000 1.204 262 Y CB 0.756 38.669 38.460 -0.913 0.000 1.122 262 Y HN 0.373 nan 8.280 nan 0.000 0.514 263 I N 6.760 127.302 120.570 -0.045 0.000 2.291 263 I HA 0.237 4.407 4.170 0.000 0.000 0.292 263 I C -2.307 173.901 176.117 0.152 0.000 1.064 263 I CA -2.170 59.148 61.300 0.029 0.000 1.269 263 I CB 0.786 38.785 38.000 -0.000 0.000 1.418 263 I HN 0.301 nan 8.210 nan 0.000 0.485 264 P HA -0.003 nan 4.420 nan 0.000 0.262 264 P C -0.776 176.608 177.300 0.141 0.000 1.182 264 P CA 0.289 63.511 63.100 0.203 0.000 0.761 264 P CB 0.575 32.362 31.700 0.145 0.000 0.795 265 V N 6.173 126.170 119.914 0.137 0.000 2.841 265 V HA 0.374 4.494 4.120 0.000 0.000 0.310 265 V C -2.239 173.886 176.094 0.052 0.000 1.090 265 V CA -2.278 60.071 62.300 0.081 0.000 0.930 265 V CB 2.366 34.238 31.823 0.082 0.000 1.014 265 V HN 0.476 nan 8.190 nan 0.000 0.425 266 P HA -0.018 nan 4.420 nan 0.000 0.258 266 P C -0.219 177.087 177.300 0.010 0.000 1.187 266 P CA 0.173 63.284 63.100 0.018 0.000 0.767 266 P CB 0.167 31.873 31.700 0.009 0.000 0.770 267 K N 3.279 123.682 120.400 0.005 0.000 4.157 267 K HA -0.247 4.073 4.320 0.000 0.000 0.523 267 K C 0.292 176.896 176.600 0.006 0.000 1.426 267 K CA 0.731 57.018 56.287 -0.001 0.000 1.067 267 K CB -0.784 31.715 32.500 -0.001 0.000 1.856 267 K HN 0.548 nan 8.250 nan 0.000 0.269 268 N N 0.192 118.902 118.700 0.017 0.000 2.700 268 N HA -0.159 4.581 4.740 0.000 0.000 0.265 268 N C -2.511 173.043 175.510 0.073 0.000 0.975 268 N CA 1.016 54.109 53.050 0.072 0.000 0.800 268 N CB -0.821 37.699 38.487 0.055 0.000 0.908 268 N HN 0.393 nan 8.380 nan 0.000 0.551 269 P HA -0.068 nan 4.420 nan 0.000 0.265 269 P C 0.472 177.854 177.300 0.137 0.000 1.187 269 P CA 0.490 63.634 63.100 0.073 0.000 0.766 269 P CB 0.977 32.712 31.700 0.059 0.000 0.820 270 H N 2.607 121.658 119.070 -0.032 0.000 2.607 270 H HA 0.324 4.880 4.556 -0.000 0.000 0.293 270 H C 1.127 176.431 175.328 -0.039 0.000 1.262 270 H CA 1.051 57.071 56.048 -0.048 0.000 1.854 270 H CB -0.439 29.218 29.762 -0.175 0.000 1.508 270 H HN 0.496 nan 8.280 nan 0.000 0.613 271 G N 0.492 109.052 108.800 -0.401 0.000 2.667 271 G HA2 0.363 4.323 3.960 0.000 0.000 0.250 271 G HA3 0.363 4.323 3.960 0.000 0.000 0.250 271 G C -1.038 173.848 174.900 -0.023 0.000 1.212 271 G CA -0.033 44.901 45.100 -0.277 0.000 0.874 271 G HN 0.510 nan 8.290 nan 0.000 0.561 272 L N 0.775 122.047 121.223 0.081 0.000 2.611 272 L HA 0.382 4.722 4.340 0.000 0.000 0.263 272 L C -1.475 175.527 176.870 0.220 0.000 0.969 272 L CA -0.836 54.079 54.840 0.125 0.000 0.894 272 L CB 1.392 43.479 42.059 0.046 0.000 1.229 272 L HN 0.584 nan 8.230 nan 0.000 0.416 273 N N 1.606 120.501 118.700 0.325 0.000 2.272 273 N HA 0.638 5.379 4.740 0.000 0.000 0.305 273 N C -1.218 174.627 175.510 0.559 0.000 1.103 273 N CA -0.614 52.700 53.050 0.440 0.000 0.791 273 N CB 2.276 41.036 38.487 0.455 0.000 1.356 273 N HN 0.293 nan 8.380 nan 0.000 0.486 274 T N 0.340 115.187 114.554 0.488 0.000 2.795 274 T HA 0.393 4.743 4.350 0.000 0.000 0.282 274 T C 0.146 174.841 174.700 -0.008 0.000 0.980 274 T CA -0.795 61.488 62.100 0.305 0.000 1.012 274 T CB 0.402 69.440 68.868 0.283 0.000 0.936 274 T HN 0.580 nan 8.240 nan 0.000 0.457 275 S N 3.676 119.110 115.700 -0.443 0.000 2.564 275 S HA 0.173 4.643 4.470 0.000 0.000 0.278 275 S C -1.877 172.383 174.600 -0.567 0.000 1.333 275 S CA -1.138 56.353 58.200 -1.182 0.000 1.048 275 S CB 0.715 63.422 63.200 -0.820 0.000 0.900 275 S HN 0.329 nan 8.310 nan 0.000 0.505 276 P HA -0.160 nan 4.420 nan 0.000 0.217 276 P C 0.773 177.745 177.300 -0.546 0.000 1.148 276 P CA 1.592 64.494 63.100 -0.329 0.000 0.828 276 P CB -0.189 31.407 31.700 -0.173 0.000 0.783 277 D N -1.785 118.344 120.400 -0.451 0.000 2.310 277 D HA 0.006 4.646 4.640 0.000 0.000 0.212 277 D C 1.359 177.339 176.300 -0.534 0.000 0.965 277 D CA 1.004 54.752 54.000 -0.420 0.000 0.879 277 D CB -1.256 39.368 40.800 -0.294 0.000 0.921 277 D HN 0.186 nan 8.370 nan 0.000 0.510 278 G N 0.834 109.278 108.800 -0.592 0.000 2.176 278 G HA2 -0.356 3.604 3.960 0.000 0.000 0.252 278 G HA3 -0.356 3.604 3.960 0.000 0.000 0.252 278 G C 0.679 175.359 174.900 -0.367 0.000 1.024 278 G CA 0.626 45.453 45.100 -0.454 0.000 0.755 278 G HN 0.641 nan 8.290 nan 0.000 0.507 279 K N -1.590 118.513 120.400 -0.495 0.000 2.438 279 K HA 0.427 4.747 4.320 0.000 0.000 0.206 279 K C -0.329 175.853 176.600 -0.696 0.000 1.081 279 K CA -0.329 55.582 56.287 -0.627 0.000 1.053 279 K CB 0.915 32.944 32.500 -0.786 0.000 0.908 279 K HN 0.282 nan 8.250 nan 0.000 0.556 280 Y N 0.402 120.561 120.300 -0.235 0.000 2.406 280 Y HA 0.430 4.980 4.550 -0.000 0.000 0.340 280 Y C -0.984 174.864 175.900 -0.086 0.000 0.975 280 Y CA -1.755 56.266 58.100 -0.133 0.000 1.056 280 Y CB 1.209 39.647 38.460 -0.038 0.000 1.210 280 Y HN -0.147 nan 8.280 nan 0.000 0.448 281 F N 4.198 124.289 119.950 0.235 0.000 2.334 281 F HA 0.476 5.003 4.527 0.000 0.000 0.367 281 F C -0.051 175.869 175.800 0.199 0.000 1.115 281 F CA -1.353 56.758 58.000 0.184 0.000 1.116 281 F CB 0.617 39.685 39.000 0.114 0.000 1.230 281 F HN 0.300 nan 8.300 nan 0.000 0.484 282 I N 4.077 124.919 120.570 0.454 0.000 2.307 282 I HA 0.426 4.596 4.170 0.000 0.000 0.289 282 I C 0.119 176.383 176.117 0.245 0.000 1.021 282 I CA -0.618 60.885 61.300 0.339 0.000 1.224 282 I CB 0.941 39.184 38.000 0.406 0.000 1.376 282 I HN 0.568 nan 8.210 nan 0.000 0.470 283 A N 7.024 129.942 122.820 0.164 0.000 2.290 283 A HA 0.440 4.760 4.320 0.000 0.000 0.310 283 A C -0.202 177.423 177.584 0.068 0.000 1.202 283 A CA -0.676 51.422 52.037 0.101 0.000 0.837 283 A CB 0.336 19.383 19.000 0.077 0.000 1.139 283 A HN 0.744 nan 8.150 nan 0.000 0.509 284 N N 1.903 120.627 118.700 0.041 0.000 2.434 284 N HA 0.190 4.930 4.740 0.000 0.000 0.272 284 N C 1.180 176.693 175.510 0.005 0.000 1.040 284 N CA 0.388 53.445 53.050 0.012 0.000 0.956 284 N CB 1.721 40.190 38.487 -0.029 0.000 1.108 284 N HN 0.802 nan 8.380 nan 0.000 0.481 285 G N 1.677 110.470 108.800 -0.010 0.000 2.471 285 G HA2 -0.249 3.711 3.960 0.000 0.000 0.219 285 G HA3 -0.249 3.711 3.960 0.000 0.000 0.219 285 G C 1.097 175.991 174.900 -0.010 0.000 1.125 285 G CA 0.746 45.841 45.100 -0.010 0.000 0.775 285 G HN 0.831 nan 8.290 nan 0.000 0.548 286 K N -1.381 119.009 120.400 -0.018 0.000 8.153 286 K HA -0.338 3.982 4.320 0.000 0.000 0.389 286 K C 1.859 178.445 176.600 -0.023 0.000 0.556 286 K CA 2.127 58.391 56.287 -0.037 0.000 1.356 286 K CB -1.527 30.931 32.500 -0.069 0.000 0.798 286 K HN 0.172 nan 8.250 nan 0.000 1.027 287 L N 0.818 122.025 121.223 -0.027 0.000 2.362 287 L HA -0.017 4.323 4.340 0.000 0.000 0.219 287 L C 1.082 177.949 176.870 -0.005 0.000 1.134 287 L CA 0.864 55.696 54.840 -0.014 0.000 0.807 287 L CB -0.103 41.946 42.059 -0.016 0.000 0.927 287 L HN 0.313 nan 8.230 nan 0.000 0.447 288 S N 0.473 116.169 115.700 -0.008 0.000 2.433 288 S HA 0.313 4.783 4.470 0.000 0.000 0.310 288 S C -1.720 172.869 174.600 -0.018 0.000 1.097 288 S CA -1.624 56.570 58.200 -0.010 0.000 1.103 288 S CB 1.232 64.427 63.200 -0.010 0.000 0.992 288 S HN -0.064 nan 8.310 nan 0.000 0.469 289 P HA 0.034 nan 4.420 nan 0.000 0.259 289 P C 0.493 177.755 177.300 -0.063 0.000 1.307 289 P CA 0.315 63.398 63.100 -0.027 0.000 0.768 289 P CB -0.697 30.993 31.700 -0.017 0.000 1.199 290 T N -3.412 111.099 114.554 -0.071 0.000 2.876 290 T HA 0.597 4.947 4.350 0.000 0.000 0.277 290 T C -0.337 174.282 174.700 -0.134 0.000 0.997 290 T CA -0.868 61.158 62.100 -0.123 0.000 0.966 290 T CB 1.508 70.317 68.868 -0.099 0.000 1.312 290 T HN -0.203 nan 8.240 nan 0.000 0.598 291 V N 1.003 120.807 119.914 -0.183 0.000 2.697 291 V HA 0.461 4.581 4.120 0.000 0.000 0.300 291 V C -0.744 175.274 176.094 -0.127 0.000 1.115 291 V CA -0.862 61.357 62.300 -0.135 0.000 0.912 291 V CB 2.307 34.016 31.823 -0.190 0.000 1.024 291 V HN 1.097 nan 8.190 nan 0.000 0.431 292 S N 3.882 119.554 115.700 -0.048 0.000 2.475 292 S HA 0.572 5.042 4.470 0.000 0.000 0.281 292 S C -0.245 174.358 174.600 0.004 0.000 1.198 292 S CA -0.507 57.661 58.200 -0.054 0.000 1.063 292 S CB 1.542 64.733 63.200 -0.017 0.000 0.972 292 S HN 0.473 nan 8.310 nan 0.000 0.486 293 V N 5.402 125.285 119.914 -0.051 0.000 2.333 293 V HA 0.379 4.499 4.120 0.000 0.000 0.274 293 V C -0.098 176.018 176.094 0.036 0.000 1.028 293 V CA -0.455 61.848 62.300 0.005 0.000 0.851 293 V CB 0.512 32.263 31.823 -0.120 0.000 1.000 293 V HN 0.772 nan 8.190 nan 0.000 0.456 294 I N 4.012 124.682 120.570 0.166 0.000 2.359 294 I HA 0.595 4.765 4.170 0.000 0.000 0.294 294 I C 0.633 176.913 176.117 0.272 0.000 0.987 294 I CA -0.496 60.918 61.300 0.191 0.000 1.225 294 I CB 1.722 39.853 38.000 0.218 0.000 1.366 294 I HN 0.631 nan 8.210 nan 0.000 0.466 295 A N 6.782 129.732 122.820 0.216 0.000 2.302 295 A HA 0.443 4.763 4.320 0.000 0.000 0.295 295 A C 0.990 178.587 177.584 0.021 0.000 1.235 295 A CA -0.383 51.753 52.037 0.165 0.000 0.876 295 A CB 0.014 19.107 19.000 0.155 0.000 1.133 295 A HN 0.841 nan 8.150 nan 0.000 0.533 296 I N 1.304 121.812 120.570 -0.102 0.000 2.454 296 I HA -0.183 3.987 4.170 0.000 0.000 0.254 296 I C 1.911 177.978 176.117 -0.083 0.000 1.156 296 I CA 1.100 62.314 61.300 -0.143 0.000 1.433 296 I CB -0.137 37.685 38.000 -0.298 0.000 1.082 296 I HN 0.699 nan 8.210 nan 0.000 0.432 297 D N 1.801 122.147 120.400 -0.089 0.000 2.149 297 D HA -0.191 4.449 4.640 0.000 0.000 0.198 297 D C 1.954 178.250 176.300 -0.006 0.000 0.990 297 D CA 1.431 55.403 54.000 -0.047 0.000 0.839 297 D CB 0.105 40.864 40.800 -0.068 0.000 0.948 297 D HN 0.290 nan 8.370 nan 0.000 0.460 298 K N -0.284 120.115 120.400 -0.002 0.000 2.459 298 K HA 0.106 4.426 4.320 0.000 0.000 0.193 298 K C 2.124 178.731 176.600 0.011 0.000 1.030 298 K CA -0.135 56.162 56.287 0.016 0.000 1.026 298 K CB 0.279 32.795 32.500 0.027 0.000 0.809 298 K HN 0.174 nan 8.250 nan 0.000 0.504 299 L N 1.153 122.352 121.223 -0.039 0.000 2.079 299 L HA -0.260 4.080 4.340 0.000 0.000 0.210 299 L C 1.710 178.618 176.870 0.063 0.000 1.081 299 L CA 1.224 55.993 54.840 -0.118 0.000 0.752 299 L CB -0.439 41.255 42.059 -0.608 0.000 0.896 299 L HN 0.284 nan 8.230 nan 0.000 0.433 300 D N 0.113 120.587 120.400 0.125 0.000 2.104 300 D HA -0.202 4.438 4.640 0.000 0.000 0.194 300 D C 1.699 178.102 176.300 0.171 0.000 0.994 300 D CA 1.491 55.614 54.000 0.205 0.000 0.830 300 D CB -0.149 40.742 40.800 0.151 0.000 0.959 300 D HN 0.409 nan 8.370 nan 0.000 0.452 301 D N 0.466 120.930 120.400 0.107 0.000 2.144 301 D HA -0.105 4.535 4.640 0.000 0.000 0.200 301 D C 2.261 178.603 176.300 0.069 0.000 0.978 301 D CA 0.186 54.232 54.000 0.075 0.000 0.833 301 D CB -0.153 40.674 40.800 0.045 0.000 0.961 301 D HN 0.120 nan 8.370 nan 0.000 0.470 302 L N 0.004 121.268 121.223 0.068 0.000 2.131 302 L HA -0.120 4.220 4.340 0.000 0.000 0.210 302 L C 1.549 178.376 176.870 -0.070 0.000 1.092 302 L CA 1.397 56.230 54.840 -0.013 0.000 0.759 302 L CB -0.478 41.554 42.059 -0.045 0.000 0.903 302 L HN -0.128 nan 8.230 nan 0.000 0.435 303 F N -1.089 118.844 119.950 -0.028 0.000 2.773 303 F HA 0.106 4.633 4.527 0.000 0.000 0.304 303 F C 1.975 177.769 175.800 -0.010 0.000 1.129 303 F CA 0.244 58.237 58.000 -0.012 0.000 1.378 303 F CB 0.019 39.051 39.000 0.052 0.000 1.095 303 F HN 0.161 nan 8.300 nan 0.000 0.565 304 E N -0.376 119.891 120.200 0.112 0.000 2.511 304 E HA 0.050 4.400 4.350 0.000 0.000 0.209 304 E C 0.105 176.711 176.600 0.010 0.000 0.986 304 E CA 0.288 56.725 56.400 0.063 0.000 0.974 304 E CB 0.089 29.829 29.700 0.067 0.000 1.030 304 E HN 0.091 nan 8.360 nan 0.000 0.490 305 D N -0.036 120.352 120.400 -0.021 0.000 3.041 305 D HA -0.212 4.428 4.640 0.000 0.000 0.220 305 D C 0.676 176.963 176.300 -0.022 0.000 1.157 305 D CA 0.808 54.782 54.000 -0.043 0.000 0.876 305 D CB -0.730 40.042 40.800 -0.046 0.000 1.107 305 D HN 0.362 nan 8.370 nan 0.000 0.422 306 K N -0.117 120.280 120.400 -0.006 0.000 2.167 306 K HA 0.037 4.357 4.320 0.000 0.000 0.203 306 K C 1.678 178.276 176.600 -0.002 0.000 1.052 306 K CA 0.956 57.244 56.287 0.001 0.000 0.956 306 K CB 0.373 32.882 32.500 0.014 0.000 0.735 306 K HN 0.519 nan 8.250 nan 0.000 0.451 307 I N -2.295 118.271 120.570 -0.007 0.000 3.436 307 I HA 0.431 4.601 4.170 0.000 0.000 0.300 307 I C -0.574 175.531 176.117 -0.021 0.000 1.131 307 I CA -1.207 60.089 61.300 -0.006 0.000 1.001 307 I CB 1.629 39.633 38.000 0.005 0.000 1.305 307 I HN -0.304 nan 8.210 nan 0.000 0.494 308 E N 0.299 120.492 120.200 -0.012 0.000 2.283 308 E HA 0.396 4.746 4.350 0.000 0.000 0.267 308 E C 0.493 177.077 176.600 -0.025 0.000 1.045 308 E CA -0.399 55.989 56.400 -0.019 0.000 0.884 308 E CB 1.461 31.160 29.700 -0.003 0.000 1.106 308 E HN 0.668 nan 8.360 nan 0.000 0.408 309 L N 1.831 123.032 121.223 -0.038 0.000 2.012 309 L HA -0.185 4.155 4.340 0.000 0.000 0.210 309 L C 2.074 178.939 176.870 -0.008 0.000 1.073 309 L CA 1.144 55.958 54.840 -0.045 0.000 0.748 309 L CB -0.253 41.777 42.059 -0.048 0.000 0.891 309 L HN 0.443 nan 8.230 nan 0.000 0.431 310 R N -0.085 120.425 120.500 0.016 0.000 2.280 310 R HA -0.085 4.255 4.340 0.000 0.000 0.207 310 R C 1.377 177.711 176.300 0.057 0.000 1.043 310 R CA 0.627 56.753 56.100 0.043 0.000 1.006 310 R CB -0.605 29.730 30.300 0.060 0.000 0.885 310 R HN 0.397 nan 8.270 nan 0.000 0.467 311 D N -0.113 120.312 120.400 0.043 0.000 2.309 311 D HA -0.098 4.542 4.640 0.000 0.000 0.212 311 D C 1.667 178.002 176.300 0.058 0.000 0.968 311 D CA 1.509 55.541 54.000 0.054 0.000 0.882 311 D CB -0.029 40.792 40.800 0.034 0.000 0.918 311 D HN 0.340 nan 8.370 nan 0.000 0.503 312 T N -1.653 112.926 114.554 0.043 0.000 3.055 312 T HA -0.005 4.345 4.350 0.000 0.000 0.265 312 T C 1.097 175.830 174.700 0.055 0.000 1.111 312 T CA -0.142 61.987 62.100 0.048 0.000 1.118 312 T CB 0.089 68.978 68.868 0.034 0.000 0.909 312 T HN -0.068 nan 8.240 nan 0.000 0.501 313 I N 3.042 123.633 120.570 0.036 0.000 2.494 313 I HA 0.085 4.255 4.170 0.000 0.000 0.289 313 I C 1.231 177.307 176.117 -0.068 0.000 1.106 313 I CA -0.270 61.008 61.300 -0.037 0.000 1.369 313 I CB 0.639 38.596 38.000 -0.071 0.000 1.410 313 I HN 0.076 nan 8.210 nan 0.000 0.523 314 V N 5.957 125.812 119.914 -0.098 0.000 3.354 314 V HA 0.301 4.421 4.120 0.000 0.000 0.258 314 V C 0.793 176.723 176.094 -0.274 0.000 1.159 314 V CA 0.795 63.060 62.300 -0.059 0.000 1.125 314 V CB 0.022 31.872 31.823 0.046 0.000 0.774 314 V HN 0.901 nan 8.190 nan 0.000 0.464 315 A N -0.270 122.206 122.820 -0.574 0.000 2.586 315 A HA 0.760 5.080 4.320 0.000 0.000 0.291 315 A C -0.628 176.532 177.584 -0.707 0.000 1.062 315 A CA -0.354 51.233 52.037 -0.750 0.000 0.666 315 A CB 1.462 20.270 19.000 -0.320 0.000 1.281 315 A HN 0.089 nan 8.150 nan 0.000 0.421 316 E N 0.649 120.499 120.200 -0.584 0.000 3.653 316 E HA 0.201 4.551 4.350 0.000 0.000 0.275 316 E C -2.823 173.608 176.600 -0.281 0.000 1.139 316 E CA -0.974 55.218 56.400 -0.348 0.000 1.227 316 E CB 0.840 30.392 29.700 -0.245 0.000 1.277 316 E HN 0.554 nan 8.360 nan 0.000 0.394 317 P HA 0.010 nan 4.420 nan 0.000 0.271 317 P C -0.375 176.669 177.300 -0.427 0.000 1.216 317 P CA 0.044 62.769 63.100 -0.625 0.000 0.771 317 P CB 0.989 31.903 31.700 -1.309 0.000 0.864 318 E N 2.694 122.776 120.200 -0.196 0.000 2.290 318 E HA 0.136 4.486 4.350 0.000 0.000 0.277 318 E C 0.170 176.714 176.600 -0.094 0.000 1.035 318 E CA -0.295 56.040 56.400 -0.108 0.000 0.873 318 E CB 0.272 29.956 29.700 -0.026 0.000 1.029 318 E HN 0.440 nan 8.360 nan 0.000 0.419 319 L N 3.315 124.452 121.223 -0.143 0.000 2.730 319 L HA 0.481 4.821 4.340 0.000 0.000 0.236 319 L C 0.938 177.773 176.870 -0.059 0.000 1.061 319 L CA 0.250 55.012 54.840 -0.130 0.000 0.898 319 L CB 0.750 42.649 42.059 -0.266 0.000 1.270 319 L HN 0.730 nan 8.230 nan 0.000 0.500 320 G N 0.040 108.813 108.800 -0.046 0.000 2.341 320 G HA2 0.225 4.185 3.960 0.000 0.000 0.293 320 G HA3 0.225 4.185 3.960 0.000 0.000 0.293 320 G C -1.740 173.161 174.900 0.000 0.000 1.298 320 G CA -0.993 44.099 45.100 -0.013 0.000 0.868 320 G HN -0.115 nan 8.290 nan 0.000 0.540 321 L N 1.177 122.412 121.223 0.019 0.000 2.331 321 L HA 0.488 4.828 4.340 0.000 0.000 0.278 321 L C 1.424 178.336 176.870 0.071 0.000 1.106 321 L CA 0.787 55.649 54.840 0.037 0.000 0.824 321 L CB 0.976 43.058 42.059 0.039 0.000 1.142 321 L HN 1.923 nan 8.230 nan 0.000 0.443 322 G N 2.962 111.807 108.800 0.075 0.000 2.326 322 G HA2 -0.167 3.793 3.960 0.000 0.000 0.286 322 G HA3 -0.167 3.793 3.960 0.000 0.000 0.286 322 G C -2.397 172.561 174.900 0.096 0.000 1.096 322 G CA -0.839 44.330 45.100 0.114 0.000 1.003 322 G HN 0.451 nan 8.290 nan 0.000 0.503 323 P HA 0.323 nan 4.420 nan 0.000 0.282 323 P C 0.949 178.249 177.300 0.000 0.000 1.274 323 P CA -0.296 62.822 63.100 0.030 0.000 0.770 323 P CB 1.321 33.016 31.700 -0.007 0.000 0.867 324 L N 2.825 124.048 121.223 -0.001 0.000 2.453 324 L HA 0.248 4.588 4.340 0.000 0.000 0.190 324 L C 1.135 177.756 176.870 -0.416 0.000 1.093 324 L CA 0.476 55.235 54.840 -0.136 0.000 0.834 324 L CB -0.240 41.777 42.059 -0.070 0.000 1.090 324 L HN 0.455 nan 8.230 nan 0.000 0.489 325 H N -0.690 118.447 119.070 0.111 0.000 2.797 325 H HA 0.525 5.081 4.556 -0.000 0.000 0.372 325 H C -1.108 174.282 175.328 0.103 0.000 1.168 325 H CA -0.380 55.717 56.048 0.082 0.000 1.163 325 H CB 2.293 32.073 29.762 0.030 0.000 1.778 325 H HN -0.102 nan 8.280 nan 0.000 0.551 326 T N 0.884 115.558 114.554 0.199 0.000 2.912 326 T HA 0.373 4.723 4.350 0.000 0.000 0.299 326 T C -0.023 174.603 174.700 -0.124 0.000 1.052 326 T CA -0.569 61.560 62.100 0.047 0.000 0.996 326 T CB 2.665 71.544 68.868 0.018 0.000 1.070 326 T HN 0.571 nan 8.240 nan 0.000 0.465 327 T N 1.053 115.429 114.554 -0.297 0.000 2.831 327 T HA 0.862 5.212 4.350 0.000 0.000 0.287 327 T C -1.802 172.486 174.700 -0.686 0.000 1.070 327 T CA -0.583 61.316 62.100 -0.334 0.000 1.010 327 T CB 0.740 69.574 68.868 -0.057 0.000 1.264 327 T HN 0.381 nan 8.240 nan 0.000 0.532 328 F N 0.648 120.663 119.950 0.108 0.000 2.599 328 F HA 0.386 4.913 4.527 -0.000 0.000 0.311 328 F C 0.633 176.483 175.800 0.083 0.000 1.076 328 F CA -1.016 57.052 58.000 0.114 0.000 0.937 328 F CB 1.611 40.644 39.000 0.055 0.000 1.282 328 F HN 0.587 nan 8.300 nan 0.000 0.460 329 D N -0.997 119.601 120.400 0.331 0.000 2.367 329 D HA 0.240 4.880 4.640 0.000 0.000 0.207 329 D C 1.621 177.998 176.300 0.129 0.000 1.034 329 D CA 0.638 54.753 54.000 0.192 0.000 0.861 329 D CB 0.294 41.252 40.800 0.263 0.000 0.943 329 D HN 0.891 nan 8.370 nan 0.000 0.515 330 G N 0.763 109.647 108.800 0.141 0.000 2.143 330 G HA2 -0.350 3.610 3.960 0.000 0.000 0.249 330 G HA3 -0.350 3.610 3.960 0.000 0.000 0.249 330 G C 0.878 175.795 174.900 0.028 0.000 0.981 330 G CA 0.182 45.313 45.100 0.052 0.000 0.665 330 G HN 0.436 nan 8.290 nan 0.000 0.528 331 R N -0.594 119.937 120.500 0.051 0.000 2.543 331 R HA 0.457 4.797 4.340 0.000 0.000 0.323 331 R C 1.771 178.082 176.300 0.018 0.000 1.002 331 R CA 0.554 56.671 56.100 0.028 0.000 1.106 331 R CB 0.722 31.043 30.300 0.036 0.000 1.280 331 R HN 1.182 nan 8.270 nan 0.000 0.549 332 G N 0.785 109.597 108.800 0.021 0.000 2.213 332 G HA2 -0.222 3.738 3.960 0.000 0.000 0.226 332 G HA3 -0.222 3.738 3.960 0.000 0.000 0.226 332 G C -0.218 174.648 174.900 -0.056 0.000 0.992 332 G CA -0.530 44.569 45.100 -0.000 0.000 0.632 332 G HN 0.253 nan 8.290 nan 0.000 0.511 333 N N 1.024 119.684 118.700 -0.067 0.000 2.473 333 N HA 0.692 5.432 4.740 0.000 0.000 0.291 333 N C 0.037 175.361 175.510 -0.309 0.000 1.083 333 N CA 0.548 53.451 53.050 -0.245 0.000 0.951 333 N CB 1.836 40.166 38.487 -0.261 0.000 1.164 333 N HN 0.724 nan 8.380 nan 0.000 0.480 334 A N 1.517 123.881 122.820 -0.759 0.000 2.355 334 A HA 0.702 5.022 4.320 0.000 0.000 0.324 334 A C -1.597 175.532 177.584 -0.759 0.000 1.117 334 A CA -0.540 51.009 52.037 -0.815 0.000 0.785 334 A CB 0.717 18.918 19.000 -1.332 0.000 1.254 334 A HN 0.597 nan 8.150 nan 0.000 0.453 335 Y N 0.472 120.583 120.300 -0.315 0.000 2.331 335 Y HA 0.560 5.110 4.550 -0.000 0.000 0.334 335 Y C 0.358 176.291 175.900 0.055 0.000 0.960 335 Y CA -0.418 57.652 58.100 -0.049 0.000 1.130 335 Y CB 2.361 40.802 38.460 -0.032 0.000 1.164 335 Y HN 0.576 nan 8.280 nan 0.000 0.458 336 T N 1.871 116.622 114.554 0.328 0.000 2.863 336 T HA 0.455 4.805 4.350 0.000 0.000 0.285 336 T C -0.185 174.645 174.700 0.217 0.000 1.009 336 T CA -1.002 61.262 62.100 0.272 0.000 0.989 336 T CB 1.201 70.250 68.868 0.302 0.000 1.004 336 T HN 0.594 nan 8.240 nan 0.000 0.455 337 T N 1.245 115.916 114.554 0.196 0.000 2.889 337 T HA 0.646 4.997 4.350 0.000 0.000 0.291 337 T C -0.252 174.543 174.700 0.157 0.000 0.995 337 T CA -0.867 61.343 62.100 0.183 0.000 1.092 337 T CB 0.211 69.210 68.868 0.217 0.000 0.954 337 T HN 0.401 nan 8.240 nan 0.000 0.506 338 L N 3.916 125.224 121.223 0.142 0.000 2.324 338 L HA 0.384 4.724 4.340 0.000 0.000 0.274 338 L C 0.804 177.766 176.870 0.153 0.000 1.012 338 L CA -0.917 53.998 54.840 0.126 0.000 0.859 338 L CB 0.841 42.948 42.059 0.079 0.000 1.224 338 L HN 0.674 nan 8.230 nan 0.000 0.429 339 F N 3.324 123.300 119.950 0.044 0.000 2.043 339 F HA -0.245 4.282 4.527 -0.000 0.000 0.297 339 F C 1.951 177.793 175.800 0.071 0.000 1.121 339 F CA 2.008 60.041 58.000 0.054 0.000 1.199 339 F CB 0.139 39.152 39.000 0.021 0.000 0.968 339 F HN 0.390 nan 8.300 nan 0.000 0.478 340 I N 0.047 120.686 120.570 0.114 0.000 2.142 340 I HA -0.287 3.883 4.170 0.000 0.000 0.240 340 I C 1.712 177.811 176.117 -0.030 0.000 1.078 340 I CA 1.684 62.991 61.300 0.012 0.000 1.343 340 I CB -0.730 37.328 38.000 0.097 0.000 1.046 340 I HN 0.081 nan 8.210 nan 0.000 0.405 341 D N 0.769 121.174 120.400 0.009 0.000 2.378 341 D HA -0.075 4.565 4.640 0.000 0.000 0.227 341 D C 0.935 177.231 176.300 -0.007 0.000 1.012 341 D CA 0.617 54.620 54.000 0.004 0.000 0.905 341 D CB -0.126 40.684 40.800 0.018 0.000 0.895 341 D HN 0.229 nan 8.370 nan 0.000 0.532 342 S N 0.650 116.333 115.700 -0.027 0.000 3.484 342 S HA -0.235 4.235 4.470 0.000 0.000 0.384 342 S C -0.313 174.283 174.600 -0.007 0.000 0.932 342 S CA 0.849 59.030 58.200 -0.031 0.000 1.293 342 S CB -1.468 61.711 63.200 -0.034 0.000 0.919 342 S HN 0.558 nan 8.310 nan 0.000 0.540 343 Q N -0.348 119.470 119.800 0.030 0.000 2.702 343 Q HA 0.687 5.027 4.340 0.000 0.000 0.289 343 Q C -1.401 174.652 176.000 0.088 0.000 0.923 343 Q CA -1.304 54.527 55.803 0.046 0.000 0.787 343 Q CB 1.337 30.096 28.738 0.035 0.000 1.476 343 Q HN 0.203 nan 8.270 nan 0.000 0.402 344 V N 0.830 120.809 119.914 0.107 0.000 2.427 344 V HA 0.452 4.573 4.120 0.000 0.000 0.286 344 V C -0.595 175.596 176.094 0.163 0.000 1.034 344 V CA -0.602 61.793 62.300 0.157 0.000 0.893 344 V CB 1.452 33.388 31.823 0.188 0.000 0.982 344 V HN 0.904 nan 8.190 nan 0.000 0.452 345 C N 6.813 126.228 119.300 0.192 0.000 2.293 345 C HA 0.516 4.976 4.460 0.000 0.000 0.323 345 C C 0.021 175.160 174.990 0.248 0.000 1.240 345 C CA -1.037 58.097 59.018 0.193 0.000 1.497 345 C CB -0.089 27.746 27.740 0.158 0.000 2.171 345 C HN 0.979 nan 8.230 nan 0.000 0.465 346 K N 7.078 127.536 120.400 0.097 0.000 2.227 346 K HA 0.550 4.870 4.320 0.000 0.000 0.280 346 K C -0.747 175.880 176.600 0.045 0.000 1.041 346 K CA -0.304 55.857 56.287 -0.209 0.000 0.905 346 K CB 0.610 32.904 32.500 -0.344 0.000 1.068 346 K HN 0.889 nan 8.250 nan 0.000 0.470 347 W N 3.089 124.262 121.300 -0.212 0.000 3.127 347 W HA 0.329 4.989 4.660 0.001 0.000 0.330 347 W C -1.324 175.159 176.519 -0.059 0.000 1.187 347 W CA -1.064 56.248 57.345 -0.056 0.000 1.198 347 W CB 0.123 29.616 29.460 0.056 0.000 1.408 347 W HN 0.412 nan 8.180 nan 0.000 0.529 348 N N 2.087 120.877 118.700 0.150 0.000 2.444 348 N HA 0.198 4.938 4.740 0.000 0.000 0.271 348 N C 0.953 176.510 175.510 0.079 0.000 1.069 348 N CA -0.134 52.925 53.050 0.015 0.000 0.965 348 N CB 1.167 39.701 38.487 0.078 0.000 1.092 348 N HN 0.527 nan 8.380 nan 0.000 0.476 349 I N 2.624 123.116 120.570 -0.131 0.000 2.315 349 I HA -0.202 3.968 4.170 0.000 0.000 0.248 349 I C 2.241 178.368 176.117 0.017 0.000 1.117 349 I CA 0.806 62.049 61.300 -0.095 0.000 1.404 349 I CB -0.272 37.599 38.000 -0.216 0.000 1.071 349 I HN 0.565 nan 8.210 nan 0.000 0.419 350 A N 1.060 123.904 122.820 0.041 0.000 1.858 350 A HA -0.242 4.078 4.320 0.000 0.000 0.216 350 A C 2.015 179.668 177.584 0.114 0.000 1.190 350 A CA 2.134 54.216 52.037 0.075 0.000 0.617 350 A CB -0.686 18.358 19.000 0.073 0.000 0.827 350 A HN 0.341 nan 8.150 nan 0.000 0.443 351 D N 0.067 120.558 120.400 0.152 0.000 2.149 351 D HA -0.098 4.542 4.640 0.000 0.000 0.198 351 D C 2.179 178.641 176.300 0.271 0.000 0.990 351 D CA 1.522 55.653 54.000 0.219 0.000 0.839 351 D CB -0.418 40.538 40.800 0.260 0.000 0.948 351 D HN 0.447 nan 8.370 nan 0.000 0.460 352 A N 0.675 123.618 122.820 0.205 0.000 1.933 352 A HA -0.126 4.194 4.320 0.000 0.000 0.218 352 A C 2.375 179.999 177.584 0.067 0.000 1.175 352 A CA 0.762 52.798 52.037 -0.001 0.000 0.628 352 A CB -0.587 18.393 19.000 -0.033 0.000 0.814 352 A HN 0.187 nan 8.150 nan 0.000 0.444 353 I N -0.389 120.231 120.570 0.083 0.000 2.142 353 I HA -0.293 3.877 4.170 0.000 0.000 0.240 353 I C 2.477 178.699 176.117 0.175 0.000 1.078 353 I CA 1.718 63.077 61.300 0.098 0.000 1.343 353 I CB -0.374 37.672 38.000 0.076 0.000 1.046 353 I HN 0.290 nan 8.210 nan 0.000 0.405 354 K N -0.242 120.257 120.400 0.166 0.000 2.009 354 K HA -0.270 4.050 4.320 0.000 0.000 0.210 354 K C 2.298 179.013 176.600 0.191 0.000 1.049 354 K CA 1.633 58.014 56.287 0.156 0.000 0.929 354 K CB -0.574 32.010 32.500 0.139 0.000 0.714 354 K HN 0.358 nan 8.250 nan 0.000 0.440 355 H N -0.087 119.080 119.070 0.162 0.000 2.460 355 H HA -0.186 4.370 4.556 -0.000 0.000 0.297 355 H C 1.786 177.214 175.328 0.167 0.000 1.103 355 H CA 1.566 57.726 56.048 0.186 0.000 1.292 355 H CB -0.046 29.913 29.762 0.329 0.000 1.376 355 H HN 0.284 nan 8.280 nan 0.000 0.531 356 Y N 1.272 121.697 120.300 0.209 0.000 2.395 356 Y HA -0.036 4.514 4.550 -0.000 0.000 0.293 356 Y C 1.896 177.838 175.900 0.070 0.000 1.123 356 Y CA 0.938 59.114 58.100 0.128 0.000 1.227 356 Y CB -0.047 38.443 38.460 0.050 0.000 1.012 356 Y HN 0.159 nan 8.280 nan 0.000 0.552 357 N N -0.350 118.396 118.700 0.077 0.000 2.494 357 N HA 0.058 4.798 4.740 0.000 0.000 0.182 357 N C 1.380 176.850 175.510 -0.067 0.000 1.076 357 N CA 1.254 54.293 53.050 -0.019 0.000 0.908 357 N CB 0.383 38.900 38.487 0.049 0.000 0.967 357 N HN 0.530 nan 8.380 nan 0.000 0.449 358 G N -0.055 108.700 108.800 -0.076 0.000 2.318 358 G HA2 -0.177 3.783 3.960 0.000 0.000 0.172 358 G HA3 -0.177 3.783 3.960 0.000 0.000 0.172 358 G C -0.014 174.813 174.900 -0.120 0.000 1.002 358 G CA -0.326 44.711 45.100 -0.105 0.000 0.697 358 G HN 0.217 nan 8.290 nan 0.000 0.483 359 D N 0.039 120.382 120.400 -0.095 0.000 2.312 359 D HA 0.349 4.989 4.640 0.000 0.000 0.244 359 D C 1.353 177.535 176.300 -0.196 0.000 1.328 359 D CA 0.217 54.166 54.000 -0.085 0.000 0.965 359 D CB 0.337 41.137 40.800 -0.001 0.000 1.140 359 D HN 0.378 nan 8.370 nan 0.000 0.523 360 R N -0.541 119.892 120.500 -0.111 0.000 2.566 360 R HA 0.221 4.561 4.340 0.000 0.000 0.388 360 R C -0.123 176.180 176.300 0.006 0.000 0.989 360 R CA -0.311 55.721 56.100 -0.114 0.000 1.164 360 R CB 0.648 30.910 30.300 -0.064 0.000 1.459 360 R HN 0.055 nan 8.270 nan 0.000 0.553 361 V N 1.777 121.731 119.914 0.068 0.000 3.139 361 V HA -0.046 4.074 4.120 0.000 0.000 0.307 361 V C 0.505 176.701 176.094 0.170 0.000 1.095 361 V CA 0.091 62.462 62.300 0.119 0.000 1.160 361 V CB 0.610 32.518 31.823 0.141 0.000 1.003 361 V HN 0.321 nan 8.190 nan 0.000 0.489 362 N N 1.464 120.206 118.700 0.070 0.000 2.462 362 N HA 0.265 5.005 4.740 0.000 0.000 0.242 362 N C 0.165 175.671 175.510 -0.007 0.000 1.010 362 N CA -0.363 52.653 53.050 -0.056 0.000 0.939 362 N CB 0.750 39.198 38.487 -0.065 0.000 1.127 362 N HN 0.805 nan 8.380 nan 0.000 0.509 363 Y N 1.686 122.038 120.300 0.087 0.000 2.365 363 Y HA 0.277 4.827 4.550 -0.000 0.000 0.293 363 Y C 0.652 176.628 175.900 0.128 0.000 1.119 363 Y CA -0.273 57.896 58.100 0.115 0.000 1.203 363 Y CB -0.128 38.410 38.460 0.129 0.000 1.026 363 Y HN 0.282 nan 8.280 nan 0.000 0.549 364 I N 3.136 123.692 120.570 -0.024 0.000 2.587 364 I HA 0.024 4.194 4.170 0.000 0.000 0.284 364 I C 0.860 177.002 176.117 0.042 0.000 1.134 364 I CA 0.145 61.493 61.300 0.081 0.000 1.410 364 I CB 0.775 38.733 38.000 -0.070 0.000 1.392 364 I HN 0.281 nan 8.210 nan 0.000 0.545 365 R N 4.236 124.783 120.500 0.078 0.000 2.206 365 R HA 0.236 4.576 4.340 0.000 0.000 0.198 365 R C 0.278 176.593 176.300 0.026 0.000 0.986 365 R CA 0.390 56.510 56.100 0.034 0.000 1.029 365 R CB 0.296 30.605 30.300 0.016 0.000 0.966 365 R HN 0.697 nan 8.270 nan 0.000 0.487 366 Q N -0.221 119.602 119.800 0.038 0.000 2.721 366 Q HA 0.274 4.614 4.340 0.000 0.000 0.282 366 Q C -1.759 174.278 176.000 0.061 0.000 0.932 366 Q CA -0.497 55.332 55.803 0.042 0.000 0.816 366 Q CB 1.870 30.636 28.738 0.047 0.000 1.506 366 Q HN -0.134 nan 8.270 nan 0.000 0.399 367 K N 2.451 122.885 120.400 0.055 0.000 2.541 367 K HA 0.502 4.822 4.320 0.000 0.000 0.250 367 K C -1.474 175.161 176.600 0.058 0.000 0.950 367 K CA -0.532 55.792 56.287 0.062 0.000 0.805 367 K CB 1.924 34.450 32.500 0.042 0.000 1.166 367 K HN 0.549 nan 8.250 nan 0.000 0.430 368 L N 3.146 124.413 121.223 0.073 0.000 2.305 368 L HA 0.317 4.657 4.340 0.000 0.000 0.284 368 L C -0.715 176.180 176.870 0.040 0.000 1.013 368 L CA -0.735 54.141 54.840 0.060 0.000 0.819 368 L CB 1.216 43.325 42.059 0.082 0.000 1.227 368 L HN 0.579 nan 8.230 nan 0.000 0.417 369 D N 4.458 124.866 120.400 0.013 0.000 2.389 369 D HA 0.075 4.715 4.640 0.000 0.000 0.263 369 D C -0.086 176.186 176.300 -0.045 0.000 1.255 369 D CA 0.284 54.273 54.000 -0.018 0.000 0.914 369 D CB 1.350 42.129 40.800 -0.034 0.000 1.116 369 D HN 0.132 nan 8.370 nan 0.000 0.502 370 V N 3.127 123.014 119.914 -0.046 0.000 2.686 370 V HA 0.008 4.128 4.120 0.000 0.000 0.295 370 V C 0.598 176.571 176.094 -0.202 0.000 1.057 370 V CA -0.655 61.608 62.300 -0.062 0.000 1.012 370 V CB 1.575 33.402 31.823 0.006 0.000 1.006 370 V HN 0.330 nan 8.190 nan 0.000 0.477 371 Q N 4.099 123.734 119.800 -0.276 0.000 2.513 371 Q HA 0.344 4.684 4.340 0.000 0.000 0.227 371 Q C -1.373 174.288 176.000 -0.566 0.000 1.257 371 Q CA 0.154 55.547 55.803 -0.682 0.000 0.915 371 Q CB -0.904 27.524 28.738 -0.516 0.000 1.507 371 Q HN 0.559 nan 8.270 nan 0.000 0.543 372 Y N -0.304 120.027 120.300 0.052 0.000 2.740 372 Y HA -0.225 4.325 4.550 0.000 0.000 0.042 372 Y C -0.108 175.863 175.900 0.119 0.000 1.950 372 Y CA -0.219 57.933 58.100 0.087 0.000 1.238 372 Y CB -2.146 36.402 38.460 0.147 0.000 1.901 372 Y HN 0.555 nan 8.280 nan 0.000 0.287 373 Q N -0.999 118.856 119.800 0.092 0.000 2.406 373 Q HA -0.153 4.187 4.340 0.000 0.000 0.320 373 Q C -2.583 173.446 176.000 0.048 0.000 1.288 373 Q CA 1.033 56.731 55.803 -0.175 0.000 0.925 373 Q CB -0.497 28.090 28.738 -0.251 0.000 1.019 373 Q HN 0.392 nan 8.270 nan 0.000 0.300 374 P HA 0.336 nan 4.420 nan 0.000 0.277 374 P C 0.464 177.964 177.300 0.333 0.000 1.240 374 P CA 0.143 63.365 63.100 0.204 0.000 0.798 374 P CB 1.365 33.169 31.700 0.172 0.000 0.979 375 G N 0.671 109.630 108.800 0.265 0.000 2.667 375 G HA2 0.113 4.073 3.960 0.000 0.000 0.209 375 G HA3 0.113 4.073 3.960 0.000 0.000 0.209 375 G C -0.263 174.824 174.900 0.311 0.000 1.963 375 G CA 0.207 45.475 45.100 0.279 0.000 0.728 375 G HN 0.472 nan 8.290 nan 0.000 0.807 376 H N 0.580 119.745 119.070 0.158 0.000 2.551 376 H HA 0.361 4.917 4.556 -0.000 0.000 0.358 376 H C -0.678 174.698 175.328 0.080 0.000 1.151 376 H CA 0.213 56.251 56.048 -0.017 0.000 1.374 376 H CB 1.599 31.256 29.762 -0.174 0.000 1.473 376 H HN 0.223 nan 8.280 nan 0.000 0.574 377 N N 0.462 119.308 118.700 0.244 0.000 2.238 377 N HA 0.179 4.919 4.740 0.000 0.000 0.302 377 N C -1.750 173.899 175.510 0.231 0.000 1.072 377 N CA -0.488 52.687 53.050 0.208 0.000 0.792 377 N CB 1.311 39.923 38.487 0.207 0.000 1.425 377 N HN 0.596 nan 8.380 nan 0.000 0.478 378 H N 0.562 119.659 119.070 0.044 0.000 3.083 378 H HA 0.676 5.232 4.556 0.000 0.000 0.339 378 H C -1.632 173.710 175.328 0.024 0.000 1.020 378 H CA -0.581 55.489 56.048 0.037 0.000 1.360 378 H CB 1.126 30.875 29.762 -0.023 0.000 1.811 378 H HN 0.611 nan 8.280 nan 0.000 0.493 379 A N 3.252 125.845 122.820 -0.378 0.000 2.318 379 A HA 0.509 4.829 4.320 0.000 0.000 0.324 379 A C -0.178 177.256 177.584 -0.249 0.000 1.170 379 A CA -0.319 51.571 52.037 -0.246 0.000 0.810 379 A CB 0.419 19.294 19.000 -0.210 0.000 1.198 379 A HN 0.935 nan 8.150 nan 0.000 0.484 380 S N 2.227 117.888 115.700 -0.065 0.000 2.931 380 S HA 0.142 4.612 4.470 0.000 0.000 0.342 380 S C 0.659 175.339 174.600 0.132 0.000 1.220 380 S CA 0.597 58.834 58.200 0.062 0.000 1.045 380 S CB -0.742 62.460 63.200 0.003 0.000 0.758 380 S HN 1.421 nan 8.310 nan 0.000 0.508 381 L N -0.097 121.285 121.223 0.265 0.000 4.232 381 L HA -0.239 4.101 4.340 0.000 0.000 0.415 381 L C 1.916 178.853 176.870 0.111 0.000 1.168 381 L CA 0.849 55.790 54.840 0.169 0.000 0.966 381 L CB -2.815 39.273 42.059 0.048 0.000 2.052 381 L HN 0.902 nan 8.230 nan 0.000 0.887 382 T N -0.667 113.964 114.554 0.127 0.000 2.929 382 T HA -0.121 4.229 4.350 0.000 0.000 0.271 382 T C 1.324 176.195 174.700 0.285 0.000 1.085 382 T CA 1.970 64.173 62.100 0.173 0.000 1.125 382 T CB -0.066 68.869 68.868 0.111 0.000 0.874 382 T HN 0.603 nan 8.240 nan 0.000 0.494 383 E N 1.173 121.602 120.200 0.382 0.000 2.465 383 E HA 0.133 4.483 4.350 0.000 0.000 0.191 383 E C 0.569 177.390 176.600 0.368 0.000 1.053 383 E CA -0.149 56.500 56.400 0.415 0.000 0.869 383 E CB 0.359 30.361 29.700 0.503 0.000 0.977 383 E HN 0.562 nan 8.360 nan 0.000 0.483 384 S N -0.721 115.114 115.700 0.225 0.000 2.671 384 S HA 0.413 4.883 4.470 0.000 0.000 0.299 384 S C 0.664 175.353 174.600 0.148 0.000 1.116 384 S CA -0.959 57.324 58.200 0.138 0.000 0.912 384 S CB 1.999 64.996 63.200 -0.338 0.000 1.130 384 S HN -0.053 nan 8.310 nan 0.000 0.501 385 R N 0.444 121.034 120.500 0.149 0.000 2.120 385 R HA -0.027 4.313 4.340 0.000 0.000 0.234 385 R C 0.032 176.303 176.300 -0.049 0.000 1.123 385 R CA 1.481 57.572 56.100 -0.015 0.000 0.975 385 R CB -0.430 29.869 30.300 -0.003 0.000 0.866 385 R HN 0.655 nan 8.270 nan 0.000 0.446 386 D N 1.172 121.540 120.400 -0.054 0.000 2.400 386 D HA 0.059 4.699 4.640 0.000 0.000 0.243 386 D C -0.250 176.029 176.300 -0.035 0.000 1.184 386 D CA 0.134 54.102 54.000 -0.054 0.000 0.853 386 D CB 0.064 40.824 40.800 -0.066 0.000 0.944 386 D HN 0.143 nan 8.370 nan 0.000 0.501 387 A N 1.947 124.755 122.820 -0.019 0.000 2.524 387 A HA -0.022 4.298 4.320 0.000 0.000 0.271 387 A C 1.036 178.638 177.584 0.031 0.000 1.097 387 A CA -0.184 51.867 52.037 0.023 0.000 0.791 387 A CB -0.039 18.991 19.000 0.050 0.000 1.028 387 A HN 0.100 nan 8.150 nan 0.000 0.518 388 D N 2.330 122.762 120.400 0.053 0.000 2.347 388 D HA 0.172 4.812 4.640 0.000 0.000 0.213 388 D C 1.125 177.440 176.300 0.024 0.000 0.985 388 D CA 0.579 54.608 54.000 0.049 0.000 0.879 388 D CB -0.444 40.412 40.800 0.093 0.000 0.919 388 D HN 1.104 nan 8.370 nan 0.000 0.526 389 G N 0.707 109.519 108.800 0.020 0.000 2.395 389 G HA2 -0.390 3.570 3.960 0.000 0.000 0.300 389 G HA3 -0.390 3.570 3.960 0.000 0.000 0.300 389 G C 0.953 175.803 174.900 -0.082 0.000 0.998 389 G CA 0.908 45.997 45.100 -0.018 0.000 1.046 389 G HN 0.367 nan 8.290 nan 0.000 0.513 390 K N -1.479 118.852 120.400 -0.116 0.000 2.214 390 K HA 0.319 4.639 4.320 0.000 0.000 0.201 390 K C 0.671 176.966 176.600 -0.508 0.000 1.049 390 K CA 0.689 56.792 56.287 -0.308 0.000 0.978 390 K CB 0.229 32.575 32.500 -0.257 0.000 0.842 390 K HN 0.567 nan 8.250 nan 0.000 0.474 391 W N -0.227 120.972 121.300 -0.170 0.000 2.864 391 W HA 0.509 5.170 4.660 0.001 0.000 0.343 391 W C -1.281 175.125 176.519 -0.188 0.000 1.109 391 W CA -1.174 56.059 57.345 -0.185 0.000 1.192 391 W CB 1.365 30.662 29.460 -0.271 0.000 1.426 391 W HN -0.241 nan 8.180 nan 0.000 0.529 392 L N 2.883 124.229 121.223 0.205 0.000 2.410 392 L HA 0.803 5.143 4.340 0.000 0.000 0.270 392 L C -1.486 175.450 176.870 0.110 0.000 0.983 392 L CA -0.798 54.062 54.840 0.032 0.000 0.822 392 L CB 1.821 43.808 42.059 -0.119 0.000 1.285 392 L HN 0.200 nan 8.230 nan 0.000 0.409 393 V N 5.209 125.186 119.914 0.106 0.000 2.487 393 V HA 0.635 4.755 4.120 0.000 0.000 0.298 393 V C -0.683 175.488 176.094 0.128 0.000 1.028 393 V CA -0.692 61.694 62.300 0.144 0.000 0.860 393 V CB 1.900 33.827 31.823 0.174 0.000 0.991 393 V HN 0.526 nan 8.190 nan 0.000 0.427 394 V N 6.147 126.146 119.914 0.142 0.000 2.409 394 V HA 0.484 4.604 4.120 0.000 0.000 0.291 394 V C -0.608 175.575 176.094 0.149 0.000 1.020 394 V CA -0.512 61.872 62.300 0.140 0.000 0.848 394 V CB 1.584 33.487 31.823 0.133 0.000 0.990 394 V HN 0.675 nan 8.190 nan 0.000 0.430 395 L N 4.393 125.696 121.223 0.134 0.000 2.297 395 L HA 0.483 4.823 4.340 0.000 0.000 0.277 395 L C 0.589 177.534 176.870 0.125 0.000 1.040 395 L CA 0.456 55.370 54.840 0.125 0.000 0.867 395 L CB 1.067 43.154 42.059 0.048 0.000 1.244 395 L HN 0.567 nan 8.230 nan 0.000 0.433 396 S N 1.873 117.655 115.700 0.136 0.000 2.617 396 S HA 0.346 4.816 4.470 0.000 0.000 0.269 396 S C 1.014 175.656 174.600 0.070 0.000 1.292 396 S CA -0.773 57.503 58.200 0.127 0.000 1.010 396 S CB 1.135 64.426 63.200 0.152 0.000 0.944 396 S HN 0.417 nan 8.310 nan 0.000 0.536 397 K N 0.400 120.790 120.400 -0.016 0.000 2.374 397 K HA 0.285 4.605 4.320 0.000 0.000 0.196 397 K C -0.802 175.534 176.600 -0.441 0.000 1.023 397 K CA 0.392 56.522 56.287 -0.263 0.000 1.103 397 K CB -0.003 32.264 32.500 -0.390 0.000 0.848 397 K HN 0.426 nan 8.250 nan 0.000 0.528 398 F N -0.193 119.862 119.950 0.176 0.000 2.588 398 F HA 0.159 4.686 4.527 -0.000 0.000 0.310 398 F C 1.119 177.093 175.800 0.291 0.000 1.082 398 F CA -1.011 57.099 58.000 0.183 0.000 0.929 398 F CB 2.020 41.092 39.000 0.120 0.000 1.254 398 F HN -0.153 nan 8.300 nan 0.000 0.455 399 S N -0.201 115.801 115.700 0.503 0.000 2.593 399 S HA 0.228 4.698 4.470 0.000 0.000 0.235 399 S C 0.946 175.709 174.600 0.270 0.000 1.059 399 S CA 0.120 58.586 58.200 0.442 0.000 0.953 399 S CB 0.102 63.601 63.200 0.499 0.000 0.897 399 S HN 0.677 nan 8.310 nan 0.000 0.507 400 K N 1.773 122.308 120.400 0.226 0.000 2.836 400 K HA -0.303 4.017 4.320 0.000 0.000 0.175 400 K C 0.626 177.223 176.600 -0.005 0.000 0.789 400 K CA 2.387 58.692 56.287 0.031 0.000 0.485 400 K CB -1.562 30.640 32.500 -0.496 0.000 0.744 400 K HN 0.629 nan 8.250 nan 0.000 0.798 401 D N 0.544 120.896 120.400 -0.079 0.000 2.349 401 D HA 0.004 4.644 4.640 0.000 0.000 0.214 401 D C 1.334 177.577 176.300 -0.095 0.000 1.063 401 D CA 0.250 54.215 54.000 -0.058 0.000 0.847 401 D CB 0.051 40.824 40.800 -0.044 0.000 0.933 401 D HN 0.192 nan 8.370 nan 0.000 0.513 402 R N -0.250 120.157 120.500 -0.155 0.000 2.159 402 R HA 0.023 4.363 4.340 0.000 0.000 0.237 402 R C 0.018 175.775 176.300 -0.904 0.000 1.131 402 R CA 0.783 56.553 56.100 -0.549 0.000 0.982 402 R CB -0.270 29.571 30.300 -0.764 0.000 0.868 402 R HN 0.270 nan 8.270 nan 0.000 0.453 403 F N -1.256 118.707 119.950 0.022 0.000 2.675 403 F HA 0.380 4.907 4.527 -0.000 0.000 0.324 403 F C 0.348 176.125 175.800 -0.040 0.000 1.106 403 F CA -1.323 56.672 58.000 -0.008 0.000 0.970 403 F CB 0.384 39.383 39.000 -0.000 0.000 1.385 403 F HN -0.342 nan 8.300 nan 0.000 0.489 404 L N 3.667 124.992 121.223 0.171 0.000 2.525 404 L HA 0.150 4.490 4.340 0.000 0.000 0.278 404 L C -1.924 174.956 176.870 0.018 0.000 1.218 404 L CA -1.506 53.371 54.840 0.063 0.000 0.878 404 L CB -0.145 41.944 42.059 0.051 0.000 1.127 404 L HN 0.297 nan 8.230 nan 0.000 0.492 405 P HA -0.002 nan 4.420 nan 0.000 0.268 405 P C -0.043 177.236 177.300 -0.035 0.000 1.204 405 P CA -0.016 63.038 63.100 -0.076 0.000 0.768 405 P CB 1.132 32.806 31.700 -0.044 0.000 0.842 406 V N -0.896 118.992 119.914 -0.043 0.000 3.111 406 V HA 0.637 4.757 4.120 0.000 0.000 0.343 406 V C 0.347 176.475 176.094 0.057 0.000 1.417 406 V CA 0.175 62.484 62.300 0.015 0.000 1.142 406 V CB -0.189 31.651 31.823 0.028 0.000 1.114 406 V HN 0.974 nan 8.190 nan 0.000 0.520 407 G N 0.935 109.777 108.800 0.069 0.000 2.541 407 G HA2 -0.015 3.945 3.960 0.000 0.000 0.686 407 G HA3 -0.015 3.945 3.960 0.000 0.000 0.686 407 G C -1.747 173.274 174.900 0.202 0.000 1.286 407 G CA -0.189 44.978 45.100 0.112 0.000 0.894 407 G HN 0.227 nan 8.290 nan 0.000 0.575 408 P HA -0.062 nan 4.420 nan 0.000 0.218 408 P C 1.264 178.675 177.300 0.185 0.000 1.150 408 P CA 0.797 63.986 63.100 0.149 0.000 0.841 408 P CB 0.172 31.922 31.700 0.083 0.000 0.784 409 L N 0.073 121.422 121.223 0.211 0.000 2.290 409 L HA 0.153 4.493 4.340 0.000 0.000 0.284 409 L C 0.271 177.360 176.870 0.365 0.000 1.078 409 L CA -0.166 54.801 54.840 0.211 0.000 0.815 409 L CB 0.224 42.379 42.059 0.160 0.000 1.162 409 L HN 0.134 nan 8.230 nan 0.000 0.435 410 H N 4.735 123.872 119.070 0.112 0.000 2.573 410 H HA 0.454 5.010 4.556 0.000 0.000 0.351 410 H C -2.153 173.255 175.328 0.134 0.000 1.163 410 H CA -2.038 54.093 56.048 0.140 0.000 1.205 410 H CB 1.896 31.759 29.762 0.167 0.000 1.605 410 H HN 0.486 nan 8.280 nan 0.000 0.525 411 P HA 0.062 nan 4.420 nan 0.000 0.278 411 P C -0.498 176.933 177.300 0.219 0.000 1.258 411 P CA -0.570 62.633 63.100 0.171 0.000 0.811 411 P CB 1.520 33.266 31.700 0.076 0.000 1.063 412 E N 0.817 121.106 120.200 0.149 0.000 2.351 412 E HA 0.242 4.592 4.350 0.000 0.000 0.255 412 E C -0.167 176.593 176.600 0.268 0.000 1.188 412 E CA -0.372 56.132 56.400 0.174 0.000 0.940 412 E CB 0.164 29.916 29.700 0.086 0.000 1.094 412 E HN 0.395 nan 8.360 nan 0.000 0.474 413 N N 1.167 120.046 118.700 0.300 0.000 2.531 413 N HA 0.116 4.856 4.740 0.000 0.000 0.268 413 N C -1.798 173.880 175.510 0.280 0.000 1.023 413 N CA -0.370 52.908 53.050 0.381 0.000 0.896 413 N CB 0.685 39.432 38.487 0.433 0.000 1.233 413 N HN 0.105 nan 8.380 nan 0.000 0.512 414 D N 2.604 123.177 120.400 0.289 0.000 2.396 414 D HA 0.153 4.793 4.640 0.000 0.000 0.225 414 D C -0.244 176.223 176.300 0.278 0.000 1.121 414 D CA -0.049 54.128 54.000 0.294 0.000 0.853 414 D CB 1.121 42.188 40.800 0.446 0.000 1.043 414 D HN 0.521 nan 8.370 nan 0.000 0.500 415 Q N 1.182 121.116 119.800 0.224 0.000 2.256 415 Q HA 0.371 4.711 4.340 0.000 0.000 0.254 415 Q C -0.340 175.769 176.000 0.181 0.000 0.916 415 Q CA -0.944 54.979 55.803 0.199 0.000 0.932 415 Q CB 2.176 31.000 28.738 0.143 0.000 1.207 415 Q HN 0.297 nan 8.270 nan 0.000 0.426 416 L N 4.265 125.591 121.223 0.172 0.000 2.265 416 L HA 0.428 4.768 4.340 0.000 0.000 0.288 416 L C -1.211 175.770 176.870 0.184 0.000 1.058 416 L CA 0.188 55.095 54.840 0.112 0.000 0.809 416 L CB 0.482 42.515 42.059 -0.043 0.000 1.179 416 L HN 0.538 nan 8.230 nan 0.000 0.429 417 I N 4.289 124.997 120.570 0.230 0.000 2.509 417 I HA 0.300 4.470 4.170 0.000 0.000 0.293 417 I C -0.558 175.769 176.117 0.351 0.000 1.020 417 I CA -0.785 60.663 61.300 0.247 0.000 1.088 417 I CB 1.856 39.946 38.000 0.150 0.000 1.267 417 I HN 0.511 nan 8.210 nan 0.000 0.430 418 D N 6.879 127.444 120.400 0.275 0.000 2.317 418 D HA 0.260 4.900 4.640 0.000 0.000 0.252 418 D C 0.359 176.633 176.300 -0.044 0.000 1.174 418 D CA -0.085 53.924 54.000 0.016 0.000 0.866 418 D CB 1.208 41.968 40.800 -0.067 0.000 1.127 418 D HN 0.581 nan 8.370 nan 0.000 0.467 419 I N 0.953 121.443 120.570 -0.134 0.000 3.947 419 I HA 0.123 4.293 4.170 0.000 0.000 0.327 419 I C 1.293 177.360 176.117 -0.084 0.000 1.519 419 I CA -0.460 60.797 61.300 -0.072 0.000 1.122 419 I CB 0.309 38.210 38.000 -0.166 0.000 1.146 419 I HN 0.137 nan 8.210 nan 0.000 0.442 420 S N 0.358 115.948 115.700 -0.182 0.000 2.555 420 S HA 0.208 4.678 4.470 0.000 0.000 0.230 420 S C 1.054 175.608 174.600 -0.077 0.000 0.978 420 S CA 0.399 58.505 58.200 -0.157 0.000 0.934 420 S CB -0.513 62.538 63.200 -0.248 0.000 0.766 420 S HN 0.597 nan 8.310 nan 0.000 0.533 421 G N 0.355 109.127 108.800 -0.047 0.000 2.828 421 G HA2 0.457 4.417 3.960 0.000 0.000 0.244 421 G HA3 0.457 4.417 3.960 0.000 0.000 0.244 421 G C 0.043 174.956 174.900 0.022 0.000 1.365 421 G CA -0.394 44.697 45.100 -0.014 0.000 1.041 421 G HN 0.253 nan 8.290 nan 0.000 0.560 422 E N -0.822 119.391 120.200 0.022 0.000 2.371 422 E HA 0.059 4.409 4.350 0.000 0.000 0.194 422 E C -0.011 176.616 176.600 0.045 0.000 1.012 422 E CA 0.457 56.876 56.400 0.031 0.000 0.860 422 E CB 0.155 29.867 29.700 0.020 0.000 0.811 422 E HN 0.476 nan 8.360 nan 0.000 0.502 423 E N 0.359 120.589 120.200 0.049 0.000 2.248 423 E HA 0.293 4.643 4.350 0.000 0.000 0.267 423 E C -0.953 175.695 176.600 0.081 0.000 0.877 423 E CA -0.562 55.876 56.400 0.062 0.000 0.759 423 E CB 2.053 31.780 29.700 0.045 0.000 1.182 423 E HN 0.066 nan 8.360 nan 0.000 0.418 424 M N 2.534 122.202 119.600 0.113 0.000 2.219 424 M HA 0.207 4.687 4.480 0.000 0.000 0.353 424 M C -0.264 176.092 176.300 0.093 0.000 1.304 424 M CA 0.653 56.029 55.300 0.127 0.000 1.115 424 M CB 0.257 32.960 32.600 0.172 0.000 1.664 424 M HN 0.108 nan 8.290 nan 0.000 0.459 425 K N 3.079 123.533 120.400 0.090 0.000 2.426 425 K HA 0.442 4.762 4.320 0.000 0.000 0.254 425 K C -1.264 175.406 176.600 0.117 0.000 0.936 425 K CA -1.003 55.337 56.287 0.088 0.000 0.801 425 K CB 2.324 34.868 32.500 0.075 0.000 1.139 425 K HN 0.438 nan 8.250 nan 0.000 0.424 426 L N 3.734 125.019 121.223 0.103 0.000 2.453 426 L HA 0.045 4.385 4.340 0.000 0.000 0.272 426 L C 0.214 177.168 176.870 0.140 0.000 1.182 426 L CA 0.712 55.620 54.840 0.113 0.000 0.858 426 L CB 1.032 43.134 42.059 0.072 0.000 1.120 426 L HN 0.619 nan 8.230 nan 0.000 0.474 427 V N 3.670 123.694 119.914 0.184 0.000 3.251 427 V HA 0.275 4.395 4.120 0.000 0.000 0.239 427 V C -0.010 176.228 176.094 0.240 0.000 1.332 427 V CA 0.065 62.500 62.300 0.225 0.000 1.224 427 V CB -0.040 31.972 31.823 0.315 0.000 1.004 427 V HN 0.870 nan 8.190 nan 0.000 0.464 428 H N 0.428 119.553 119.070 0.092 0.000 3.086 428 H HA 0.410 4.966 4.556 -0.000 0.000 0.353 428 H C -2.047 173.336 175.328 0.092 0.000 1.134 428 H CA -0.448 55.645 56.048 0.075 0.000 1.248 428 H CB 2.369 32.151 29.762 0.034 0.000 1.878 428 H HN 0.116 nan 8.280 nan 0.000 0.527 429 D N 2.345 122.714 120.400 -0.052 0.000 2.329 429 D HA 0.338 4.979 4.640 0.000 0.000 0.232 429 D C 0.143 176.666 176.300 0.372 0.000 1.088 429 D CA -0.081 54.036 54.000 0.194 0.000 0.835 429 D CB 1.541 42.408 40.800 0.113 0.000 1.078 429 D HN 0.651 nan 8.370 nan 0.000 0.495 430 G N 3.030 112.090 108.800 0.434 0.000 2.415 430 G HA2 0.452 4.412 3.960 0.000 0.000 0.317 430 G HA3 0.452 4.412 3.960 0.000 0.000 0.317 430 G C -2.600 172.340 174.900 0.065 0.000 1.152 430 G CA -1.324 43.935 45.100 0.265 0.000 0.956 430 G HN 0.180 nan 8.290 nan 0.000 0.458 431 P HA 0.292 nan 4.420 nan 0.000 0.276 431 P C -0.405 176.763 177.300 -0.220 0.000 1.235 431 P CA 0.042 62.752 63.100 -0.651 0.000 0.772 431 P CB 1.690 32.606 31.700 -1.307 0.000 0.871 432 T N 2.888 117.405 114.554 -0.062 0.000 2.900 432 T HA 0.312 4.662 4.350 0.000 0.000 0.295 432 T C -0.869 173.888 174.700 0.095 0.000 1.044 432 T CA -0.205 61.916 62.100 0.035 0.000 0.995 432 T CB 1.149 70.087 68.868 0.118 0.000 1.072 432 T HN 0.270 nan 8.240 nan 0.000 0.473 433 Y N 2.117 122.405 120.300 -0.020 0.000 2.408 433 Y HA 0.505 5.055 4.550 -0.000 0.000 0.324 433 Y C 0.695 176.581 175.900 -0.023 0.000 1.302 433 Y CA -0.402 57.688 58.100 -0.017 0.000 1.384 433 Y CB 0.437 38.880 38.460 -0.029 0.000 1.367 433 Y HN 0.968 nan 8.280 nan 0.000 0.525 434 A N 3.520 125.770 122.820 -0.950 0.000 1.896 434 A HA -0.297 4.023 4.320 0.000 0.000 0.250 434 A C 0.512 177.880 177.584 -0.361 0.000 1.254 434 A CA 1.280 52.857 52.037 -0.766 0.000 0.757 434 A CB -1.989 16.580 19.000 -0.718 0.000 1.154 434 A HN 0.856 nan 8.150 nan 0.000 0.306 435 E N 0.066 120.135 120.200 -0.217 0.000 0.806 435 E HA -0.200 4.150 4.350 0.000 0.000 0.314 435 E C -1.731 174.789 176.600 -0.134 0.000 0.808 435 E CA 0.628 56.952 56.400 -0.127 0.000 1.138 435 E CB -0.103 29.567 29.700 -0.050 0.000 0.665 435 E HN 0.617 nan 8.360 nan 0.000 0.327 436 P HA 0.089 nan 4.420 nan 0.000 0.279 436 P C -0.203 176.982 177.300 -0.192 0.000 1.252 436 P CA -0.179 62.912 63.100 -0.015 0.000 0.811 436 P CB 1.014 32.793 31.700 0.132 0.000 1.035 437 H N -0.733 118.244 119.070 -0.155 0.000 2.570 437 H HA 0.181 4.737 4.556 -0.000 0.000 0.268 437 H C 0.009 175.116 175.328 -0.368 0.000 1.175 437 H CA 0.407 56.374 56.048 -0.135 0.000 1.686 437 H CB -0.031 29.631 29.762 -0.168 0.000 1.456 437 H HN 0.434 nan 8.280 nan 0.000 0.592 438 D N 0.217 120.271 120.400 -0.578 0.000 2.440 438 D HA 0.360 5.000 4.640 0.000 0.000 0.258 438 D C -0.279 175.640 176.300 -0.634 0.000 1.092 438 D CA -0.403 53.123 54.000 -0.790 0.000 1.016 438 D CB 1.772 41.985 40.800 -0.978 0.000 1.141 438 D HN 0.491 nan 8.370 nan 0.000 0.552 439 C N 0.229 119.091 119.300 -0.731 0.000 3.332 439 C HA 0.840 5.300 4.460 0.000 0.000 0.329 439 C C -1.108 173.361 174.990 -0.869 0.000 1.434 439 C CA -0.913 57.617 59.018 -0.813 0.000 1.314 439 C CB 0.255 27.071 27.740 -1.541 0.000 1.664 439 C HN 0.644 nan 8.230 nan 0.000 0.457 440 I N 1.297 121.573 120.570 -0.490 0.000 2.610 440 I HA 0.584 4.754 4.170 0.000 0.000 0.289 440 I C -1.445 174.767 176.117 0.158 0.000 1.163 440 I CA -0.789 60.319 61.300 -0.320 0.000 1.044 440 I CB 1.448 39.393 38.000 -0.092 0.000 1.251 440 I HN 0.788 nan 8.210 nan 0.000 0.424 441 L N 7.769 129.234 121.223 0.403 0.000 2.325 441 L HA 0.753 5.093 4.340 0.000 0.000 0.279 441 L C -0.529 176.690 176.870 0.583 0.000 1.054 441 L CA -0.936 54.170 54.840 0.443 0.000 0.804 441 L CB 1.608 43.901 42.059 0.390 0.000 1.200 441 L HN 0.435 nan 8.230 nan 0.000 0.436 442 V N -0.163 120.082 119.914 0.551 0.000 2.925 442 V HA 0.568 4.688 4.120 0.000 0.000 0.311 442 V C -0.228 176.121 176.094 0.426 0.000 1.104 442 V CA -1.155 61.498 62.300 0.587 0.000 0.954 442 V CB 1.834 33.962 31.823 0.508 0.000 1.022 442 V HN 0.708 nan 8.190 nan 0.000 0.427 443 R N 1.430 122.079 120.500 0.248 0.000 2.694 443 R HA 0.257 4.597 4.340 0.000 0.000 0.268 443 R C 1.568 177.872 176.300 0.006 0.000 1.061 443 R CA 0.112 56.151 56.100 -0.101 0.000 1.133 443 R CB 0.591 30.815 30.300 -0.128 0.000 1.020 443 R HN 0.903 nan 8.270 nan 0.000 0.475 444 R N 1.821 122.216 120.500 -0.175 0.000 2.103 444 R HA -0.210 4.130 4.340 0.000 0.000 0.242 444 R C 0.864 177.195 176.300 0.052 0.000 1.142 444 R CA 2.573 58.570 56.100 -0.172 0.000 0.960 444 R CB -0.207 29.935 30.300 -0.265 0.000 0.858 444 R HN 0.784 nan 8.270 nan 0.000 0.439 445 D N -0.710 119.699 120.400 0.015 0.000 2.363 445 D HA -0.128 4.512 4.640 0.000 0.000 0.220 445 D C 1.178 177.531 176.300 0.088 0.000 0.994 445 D CA 0.575 54.602 54.000 0.045 0.000 0.890 445 D CB 0.016 40.819 40.800 0.005 0.000 0.906 445 D HN 0.435 nan 8.370 nan 0.000 0.530 446 Q N -0.242 119.643 119.800 0.140 0.000 2.425 446 Q HA 0.117 4.457 4.340 0.000 0.000 0.204 446 Q C -0.005 176.085 176.000 0.150 0.000 0.933 446 Q CA 0.261 56.161 55.803 0.161 0.000 0.939 446 Q CB 0.789 29.672 28.738 0.242 0.000 1.044 446 Q HN 0.388 nan 8.270 nan 0.000 0.513 447 I N 1.432 122.108 120.570 0.176 0.000 2.389 447 I HA 0.257 4.427 4.170 0.000 0.000 0.288 447 I C -0.406 175.750 176.117 0.064 0.000 0.999 447 I CA -0.544 60.813 61.300 0.095 0.000 1.129 447 I CB 1.685 39.703 38.000 0.030 0.000 1.288 447 I HN -0.107 nan 8.210 nan 0.000 0.444 448 K N 4.754 125.151 120.400 -0.006 0.000 2.354 448 K HA 0.414 4.734 4.320 0.000 0.000 0.257 448 K C -0.154 176.413 176.600 -0.056 0.000 1.062 448 K CA -0.339 55.937 56.287 -0.018 0.000 0.971 448 K CB 1.364 33.846 32.500 -0.030 0.000 1.305 448 K HN 0.469 nan 8.250 nan 0.000 0.449 449 T N 2.286 116.814 114.554 -0.043 0.000 2.913 449 T HA 0.251 4.601 4.350 0.000 0.000 0.287 449 T C -0.053 174.601 174.700 -0.077 0.000 1.008 449 T CA -0.444 61.613 62.100 -0.073 0.000 1.067 449 T CB 0.871 69.711 68.868 -0.047 0.000 0.996 449 T HN 0.293 nan 8.240 nan 0.000 0.513 450 K N 1.521 121.852 120.400 -0.117 0.000 2.203 450 K HA 0.428 4.748 4.320 0.000 0.000 0.251 450 K C 0.381 176.900 176.600 -0.135 0.000 0.944 450 K CA -0.836 55.375 56.287 -0.127 0.000 0.829 450 K CB 1.527 33.921 32.500 -0.177 0.000 1.125 450 K HN 0.224 nan 8.250 nan 0.000 0.430 451 K N 0.883 121.222 120.400 -0.101 0.000 2.335 451 K HA 0.215 4.535 4.320 0.000 0.000 0.195 451 K C 0.272 176.821 176.600 -0.084 0.000 1.058 451 K CA 0.399 56.639 56.287 -0.080 0.000 0.988 451 K CB 0.287 32.763 32.500 -0.039 0.000 0.880 451 K HN 0.606 nan 8.250 nan 0.000 0.513 452 I N -3.175 117.344 120.570 -0.086 0.000 2.865 452 I HA 0.425 4.595 4.170 0.000 0.000 0.302 452 I C -0.983 175.111 176.117 -0.039 0.000 1.140 452 I CA -1.343 59.945 61.300 -0.021 0.000 1.021 452 I CB 1.572 39.596 38.000 0.040 0.000 1.233 452 I HN -0.231 nan 8.210 nan 0.000 0.427 453 Y N 1.901 122.255 120.300 0.090 0.000 2.326 453 Y HA 0.352 4.902 4.550 0.000 0.000 0.333 453 Y C 0.405 176.392 175.900 0.145 0.000 1.240 453 Y CA 0.104 58.293 58.100 0.148 0.000 1.365 453 Y CB 0.729 39.366 38.460 0.294 0.000 1.289 453 Y HN 0.505 nan 8.280 nan 0.000 0.548 454 E N 2.276 122.656 120.200 0.301 0.000 2.197 454 E HA 0.197 4.547 4.350 0.000 0.000 0.281 454 E C 0.473 177.248 176.600 0.291 0.000 0.995 454 E CA -0.762 55.759 56.400 0.202 0.000 0.808 454 E CB 1.064 30.822 29.700 0.097 0.000 1.093 454 E HN 0.508 nan 8.360 nan 0.000 0.394 455 R N 1.642 122.307 120.500 0.275 0.000 2.261 455 R HA -0.184 4.156 4.340 0.000 0.000 0.236 455 R C 1.055 177.532 176.300 0.295 0.000 1.141 455 R CA 1.278 57.595 56.100 0.361 0.000 1.001 455 R CB -0.741 29.677 30.300 0.198 0.000 0.866 455 R HN 0.663 nan 8.270 nan 0.000 0.468 456 N N 0.025 118.786 118.700 0.102 0.000 2.251 456 N HA -0.025 4.715 4.740 0.000 0.000 0.217 456 N C -0.264 175.155 175.510 -0.151 0.000 1.124 456 N CA -0.373 52.673 53.050 -0.007 0.000 0.843 456 N CB 0.297 38.788 38.487 0.006 0.000 1.024 456 N HN -0.100 nan 8.380 nan 0.000 0.501 457 D N 1.586 121.797 120.400 -0.315 0.000 2.424 457 D HA 0.045 4.685 4.640 0.000 0.000 0.244 457 D C -1.395 174.602 176.300 -0.505 0.000 1.134 457 D CA -1.585 52.194 54.000 -0.367 0.000 0.881 457 D CB 1.564 42.219 40.800 -0.241 0.000 1.191 457 D HN 0.088 nan 8.370 nan 0.000 0.445 458 P HA -0.128 nan 4.420 nan 0.000 0.225 458 P C 0.815 178.093 177.300 -0.036 0.000 1.148 458 P CA 0.622 63.656 63.100 -0.110 0.000 0.779 458 P CB -0.050 31.634 31.700 -0.027 0.000 0.780 459 Y N 0.495 120.664 120.300 -0.218 0.000 2.632 459 Y HA 0.010 4.560 4.550 0.000 0.000 0.301 459 Y C 0.638 176.558 175.900 0.033 0.000 1.172 459 Y CA -0.005 58.064 58.100 -0.052 0.000 1.328 459 Y CB -0.767 37.738 38.460 0.076 0.000 1.016 459 Y HN -0.006 nan 8.280 nan 0.000 0.529 460 F N -4.509 115.448 119.950 0.010 0.000 2.779 460 F HA 0.591 5.117 4.527 -0.000 0.000 0.345 460 F C 1.047 176.840 175.800 -0.011 0.000 1.270 460 F CA -0.442 57.509 58.000 -0.080 0.000 1.074 460 F CB -0.992 37.913 39.000 -0.159 0.000 1.268 460 F HN -0.189 nan 8.300 nan 0.000 0.508 461 A N 0.832 123.662 122.820 0.016 0.000 1.972 461 A HA -0.102 4.218 4.320 0.000 0.000 0.219 461 A C 2.363 179.991 177.584 0.072 0.000 1.169 461 A CA 2.265 54.317 52.037 0.026 0.000 0.635 461 A CB -0.942 18.047 19.000 -0.019 0.000 0.810 461 A HN 0.591 nan 8.150 nan 0.000 0.446 462 S N -1.148 114.600 115.700 0.080 0.000 2.406 462 S HA -0.162 4.308 4.470 0.000 0.000 0.228 462 S C 1.909 176.580 174.600 0.118 0.000 1.020 462 S CA 1.193 59.439 58.200 0.078 0.000 0.965 462 S CB -1.197 62.040 63.200 0.062 0.000 0.798 462 S HN 0.556 nan 8.310 nan 0.000 0.488 463 C N 3.012 122.415 119.300 0.172 0.000 2.432 463 C HA -0.008 4.452 4.460 0.000 0.000 0.277 463 C C 2.946 177.991 174.990 0.092 0.000 1.249 463 C CA 1.188 60.340 59.018 0.225 0.000 1.725 463 C CB -1.152 26.738 27.740 0.251 0.000 2.028 463 C HN 0.782 nan 8.230 nan 0.000 0.477 464 R N 1.286 121.854 120.500 0.113 0.000 2.299 464 R HA 0.225 4.565 4.340 0.000 0.000 0.197 464 R C 1.746 178.049 176.300 0.006 0.000 0.971 464 R CA 1.130 57.257 56.100 0.044 0.000 1.030 464 R CB -0.306 30.055 30.300 0.102 0.000 0.932 464 R HN 0.411 nan 8.270 nan 0.000 0.477 465 A N 1.109 123.943 122.820 0.024 0.000 1.935 465 A HA -0.102 4.218 4.320 0.000 0.000 0.214 465 A C 2.103 179.680 177.584 -0.011 0.000 1.178 465 A CA 0.837 52.878 52.037 0.007 0.000 0.640 465 A CB -0.133 18.880 19.000 0.021 0.000 0.825 465 A HN 0.298 nan 8.150 nan 0.000 0.447 466 Q N 0.039 119.837 119.800 -0.003 0.000 2.187 466 Q HA 0.143 4.483 4.340 0.000 0.000 0.199 466 Q C 1.937 177.892 176.000 -0.074 0.000 0.957 466 Q CA 1.736 57.532 55.803 -0.011 0.000 0.857 466 Q CB -0.554 28.209 28.738 0.042 0.000 0.929 466 Q HN 0.501 nan 8.270 nan 0.000 0.453 467 A N 0.216 122.950 122.820 -0.142 0.000 1.898 467 A HA -0.176 4.144 4.320 0.000 0.000 0.216 467 A C 2.034 179.472 177.584 -0.244 0.000 1.181 467 A CA 1.718 53.573 52.037 -0.304 0.000 0.620 467 A CB -0.730 18.086 19.000 -0.307 0.000 0.819 467 A HN 0.463 nan 8.150 nan 0.000 0.442 468 E N 0.467 120.582 120.200 -0.142 0.000 2.058 468 E HA -0.203 4.147 4.350 0.000 0.000 0.194 468 E C 1.932 178.474 176.600 -0.098 0.000 0.997 468 E CA 2.003 58.339 56.400 -0.107 0.000 0.801 468 E CB -0.243 29.419 29.700 -0.063 0.000 0.746 468 E HN 0.602 nan 8.360 nan 0.000 0.450 469 K N -0.008 120.346 120.400 -0.076 0.000 2.032 469 K HA -0.147 4.173 4.320 0.000 0.000 0.209 469 K C 1.407 177.962 176.600 -0.075 0.000 1.048 469 K CA 1.491 57.743 56.287 -0.058 0.000 0.927 469 K CB -0.177 32.303 32.500 -0.033 0.000 0.712 469 K HN 0.207 nan 8.250 nan 0.000 0.441 470 D N -0.243 120.095 120.400 -0.104 0.000 2.352 470 D HA 0.010 4.650 4.640 0.000 0.000 0.232 470 D C 0.657 176.850 176.300 -0.177 0.000 1.055 470 D CA 0.643 54.569 54.000 -0.123 0.000 0.891 470 D CB 0.096 40.825 40.800 -0.117 0.000 0.897 470 D HN 0.422 nan 8.370 nan 0.000 0.529 471 G N 1.222 109.921 108.800 -0.168 0.000 2.305 471 G HA2 -0.236 3.724 3.960 0.000 0.000 0.287 471 G HA3 -0.236 3.724 3.960 0.000 0.000 0.287 471 G C 0.451 175.218 174.900 -0.221 0.000 1.036 471 G CA 0.698 45.701 45.100 -0.161 0.000 0.887 471 G HN 0.423 nan 8.290 nan 0.000 0.505 472 V N -3.106 116.606 119.914 -0.338 0.000 2.581 472 V HA 0.910 5.030 4.120 0.000 0.000 0.303 472 V C 0.236 176.131 176.094 -0.331 0.000 1.041 472 V CA -0.491 61.558 62.300 -0.418 0.000 0.907 472 V CB 2.180 33.508 31.823 -0.825 0.000 0.994 472 V HN 0.308 nan 8.190 nan 0.000 0.442 473 T N 5.650 120.059 114.554 -0.242 0.000 2.743 473 T HA 0.465 4.815 4.350 0.000 0.000 0.292 473 T C 1.175 175.775 174.700 -0.167 0.000 0.972 473 T CA -0.226 61.773 62.100 -0.168 0.000 0.967 473 T CB 1.124 69.925 68.868 -0.111 0.000 0.926 473 T HN 0.664 nan 8.240 nan 0.000 0.459 474 L N 2.313 123.445 121.223 -0.152 0.000 2.265 474 L HA -0.090 4.250 4.340 0.000 0.000 0.215 474 L C 2.047 178.865 176.870 -0.088 0.000 1.117 474 L CA 1.308 56.075 54.840 -0.121 0.000 0.782 474 L CB -0.243 41.748 42.059 -0.112 0.000 0.914 474 L HN 0.593 nan 8.230 nan 0.000 0.441 475 E N -0.996 119.161 120.200 -0.071 0.000 2.442 475 E HA -0.054 4.296 4.350 0.000 0.000 0.195 475 E C 1.712 178.287 176.600 -0.042 0.000 1.030 475 E CA 0.869 57.239 56.400 -0.049 0.000 0.869 475 E CB 0.259 29.941 29.700 -0.030 0.000 0.857 475 E HN 0.463 nan 8.360 nan 0.000 0.505 476 S N -1.435 114.233 115.700 -0.052 0.000 2.648 476 S HA 0.141 4.611 4.470 0.000 0.000 0.270 476 S C 0.216 174.787 174.600 -0.050 0.000 1.080 476 S CA -0.575 57.600 58.200 -0.043 0.000 1.159 476 S CB 0.374 63.551 63.200 -0.038 0.000 1.091 476 S HN -0.106 nan 8.310 nan 0.000 0.605 477 D N 3.045 123.400 120.400 -0.074 0.000 2.313 477 D HA 0.414 5.054 4.640 0.000 0.000 0.247 477 D C -0.526 175.744 176.300 -0.050 0.000 1.094 477 D CA 0.053 54.004 54.000 -0.081 0.000 0.925 477 D CB 0.453 41.165 40.800 -0.146 0.000 1.188 477 D HN 0.193 nan 8.370 nan 0.000 0.430 478 N N 1.818 120.498 118.700 -0.034 0.000 2.707 478 N HA 0.137 4.877 4.740 0.000 0.000 0.249 478 N C -0.877 174.629 175.510 -0.007 0.000 1.299 478 N CA -0.300 52.743 53.050 -0.011 0.000 0.769 478 N CB 1.282 39.767 38.487 -0.003 0.000 1.236 478 N HN 0.178 nan 8.380 nan 0.000 0.524 479 K N 0.221 120.630 120.400 0.016 0.000 2.281 479 K HA 0.682 5.002 4.320 0.000 0.000 0.242 479 K C -0.609 176.024 176.600 0.056 0.000 0.971 479 K CA -0.884 55.419 56.287 0.026 0.000 0.834 479 K CB 2.695 35.191 32.500 -0.006 0.000 1.181 479 K HN -0.109 nan 8.250 nan 0.000 0.435 480 V N 2.947 122.881 119.914 0.033 0.000 2.483 480 V HA 0.418 4.538 4.120 0.000 0.000 0.297 480 V C -0.677 175.440 176.094 0.038 0.000 1.027 480 V CA -0.724 61.586 62.300 0.016 0.000 0.855 480 V CB 1.294 33.131 31.823 0.024 0.000 0.995 480 V HN 0.607 nan 8.190 nan 0.000 0.424 481 I N 5.102 125.700 120.570 0.046 0.000 2.389 481 I HA 0.549 4.719 4.170 0.000 0.000 0.288 481 I C 0.025 176.155 176.117 0.021 0.000 0.999 481 I CA -0.591 60.734 61.300 0.042 0.000 1.129 481 I CB 1.775 39.822 38.000 0.078 0.000 1.288 481 I HN 0.460 nan 8.210 nan 0.000 0.444 482 R N 3.852 124.362 120.500 0.016 0.000 2.295 482 R HA 0.326 4.666 4.340 0.000 0.000 0.324 482 R C -0.919 175.384 176.300 0.004 0.000 0.968 482 R CA -0.621 55.484 56.100 0.009 0.000 0.837 482 R CB 1.434 31.742 30.300 0.013 0.000 1.133 482 R HN 0.425 nan 8.270 nan 0.000 0.450 483 D N 2.850 123.249 120.400 -0.001 0.000 2.502 483 D HA 0.253 4.893 4.640 0.000 0.000 0.301 483 D C 0.792 177.088 176.300 -0.006 0.000 1.202 483 D CA 0.465 54.463 54.000 -0.003 0.000 0.878 483 D CB 0.592 41.390 40.800 -0.003 0.000 1.062 483 D HN 0.726 nan 8.370 nan 0.000 0.499 484 G N 3.417 112.214 108.800 -0.004 0.000 2.609 484 G HA2 -0.356 3.604 3.960 0.000 0.000 0.288 484 G HA3 -0.356 3.604 3.960 0.000 0.000 0.288 484 G C 0.941 175.837 174.900 -0.007 0.000 1.211 484 G CA 0.190 45.287 45.100 -0.005 0.000 0.963 484 G HN 0.461 nan 8.290 nan 0.000 0.541 485 N N 1.874 120.568 118.700 -0.011 0.000 2.353 485 N HA 0.094 4.834 4.740 0.000 0.000 0.185 485 N C 0.509 176.003 175.510 -0.026 0.000 1.098 485 N CA 0.713 53.755 53.050 -0.014 0.000 0.872 485 N CB 0.428 38.907 38.487 -0.014 0.000 0.970 485 N HN 0.559 nan 8.380 nan 0.000 0.467 486 K N 0.888 121.270 120.400 -0.030 0.000 2.130 486 K HA 0.522 4.842 4.320 0.000 0.000 0.268 486 K C -0.687 175.887 176.600 -0.043 0.000 0.983 486 K CA -0.466 55.793 56.287 -0.047 0.000 0.893 486 K CB 2.624 35.098 32.500 -0.043 0.000 1.066 486 K HN -0.291 nan 8.250 nan 0.000 0.450 487 V N 3.419 123.291 119.914 -0.069 0.000 2.482 487 V HA 0.321 4.441 4.120 0.000 0.000 0.295 487 V C -0.571 175.457 176.094 -0.109 0.000 1.026 487 V CA -0.861 61.406 62.300 -0.055 0.000 0.856 487 V CB 1.475 33.288 31.823 -0.017 0.000 1.001 487 V HN 0.679 nan 8.190 nan 0.000 0.424 488 R N 3.305 123.751 120.500 -0.091 0.000 2.295 488 R HA 0.691 5.031 4.340 0.000 0.000 0.324 488 R C -1.130 175.025 176.300 -0.242 0.000 0.968 488 R CA -0.538 55.463 56.100 -0.165 0.000 0.837 488 R CB 2.107 32.354 30.300 -0.088 0.000 1.133 488 R HN 0.509 nan 8.270 nan 0.000 0.450 489 V N 4.883 124.564 119.914 -0.388 0.000 2.370 489 V HA 0.299 4.419 4.120 0.000 0.000 0.283 489 V C -0.888 174.923 176.094 -0.472 0.000 1.023 489 V CA -0.722 61.314 62.300 -0.440 0.000 0.857 489 V CB 0.999 32.373 31.823 -0.749 0.000 0.985 489 V HN 0.600 nan 8.190 nan 0.000 0.443 490 Y N 4.935 125.119 120.300 -0.194 0.000 2.328 490 Y HA 0.682 5.232 4.550 -0.000 0.000 0.337 490 Y C 0.255 176.043 175.900 -0.187 0.000 0.966 490 Y CA -0.365 57.635 58.100 -0.167 0.000 1.136 490 Y CB 1.660 40.008 38.460 -0.187 0.000 1.170 490 Y HN 0.486 nan 8.280 nan 0.000 0.470 491 M N 1.601 121.156 119.600 -0.076 0.000 2.662 491 M HA 0.513 4.993 4.480 0.000 0.000 0.310 491 M C -0.448 175.833 176.300 -0.031 0.000 1.204 491 M CA -0.611 54.640 55.300 -0.082 0.000 0.891 491 M CB 2.692 35.185 32.600 -0.177 0.000 1.732 491 M HN 0.594 nan 8.290 nan 0.000 0.467 492 T N 0.536 115.092 114.554 0.003 0.000 2.930 492 T HA 0.788 5.138 4.350 0.000 0.000 0.290 492 T C -1.386 173.326 174.700 0.019 0.000 1.052 492 T CA -0.515 61.584 62.100 -0.003 0.000 1.017 492 T CB 1.248 70.109 68.868 -0.010 0.000 1.137 492 T HN 0.759 nan 8.240 nan 0.000 0.511 493 S N 1.184 116.869 115.700 -0.025 0.000 2.572 493 S HA 0.786 5.256 4.470 0.000 0.000 0.274 493 S C -1.016 173.508 174.600 -0.127 0.000 1.150 493 S CA -0.700 57.425 58.200 -0.125 0.000 0.944 493 S CB 0.995 64.062 63.200 -0.221 0.000 1.071 493 S HN 1.130 nan 8.310 nan 0.000 0.479 494 V N -0.971 118.847 119.914 -0.159 0.000 3.204 494 V HA 0.984 5.104 4.120 0.000 0.000 0.298 494 V C 0.755 176.823 176.094 -0.043 0.000 1.328 494 V CA -0.492 61.798 62.300 -0.017 0.000 1.035 494 V CB 0.315 32.144 31.823 0.009 0.000 1.095 494 V HN 2.660 nan 8.190 nan 0.000 0.442 495 A N 2.283 125.150 122.820 0.078 0.000 5.568 495 A HA -0.121 4.199 4.320 0.000 0.000 0.322 495 A C -1.642 175.863 177.584 -0.131 0.000 1.802 495 A CA 1.582 53.610 52.037 -0.015 0.000 0.727 495 A CB -2.679 16.259 19.000 -0.103 0.000 1.362 495 A HN 1.389 nan 8.150 nan 0.000 0.396 496 P HA 0.338 nan 4.420 nan 0.000 0.228 496 P C -0.710 176.453 177.300 -0.229 0.000 1.873 496 P CA 0.314 63.251 63.100 -0.272 0.000 1.033 496 P CB 0.140 31.619 31.700 -0.368 0.000 1.707 497 Q N 0.031 119.675 119.800 -0.260 0.000 2.340 497 Q HA 0.379 4.719 4.340 0.000 0.000 0.276 497 Q C -1.249 174.613 176.000 -0.230 0.000 1.048 497 Q CA -0.745 54.939 55.803 -0.198 0.000 0.832 497 Q CB 1.945 30.631 28.738 -0.086 0.000 1.373 497 Q HN 0.067 nan 8.270 nan 0.000 0.409 498 Y N -0.500 119.800 120.300 -0.001 0.000 2.320 498 Y HA 0.290 4.840 4.550 0.000 0.000 0.324 498 Y C 1.452 177.363 175.900 0.018 0.000 1.190 498 Y CA 0.133 58.246 58.100 0.022 0.000 1.215 498 Y CB 1.207 39.765 38.460 0.164 0.000 1.221 498 Y HN 0.930 nan 8.280 nan 0.000 0.486 499 G N 2.214 111.113 108.800 0.164 0.000 2.708 499 G HA2 -0.067 3.893 3.960 0.000 0.000 0.210 499 G HA3 -0.067 3.893 3.960 0.000 0.000 0.210 499 G C 0.157 175.112 174.900 0.092 0.000 1.141 499 G CA 0.263 45.414 45.100 0.085 0.000 0.788 499 G HN 0.516 nan 8.290 nan 0.000 0.531 500 M N 0.266 119.955 119.600 0.148 0.000 2.322 500 M HA 0.292 4.772 4.480 0.000 0.000 0.286 500 M C 0.275 176.732 176.300 0.261 0.000 1.111 500 M CA -0.405 54.980 55.300 0.142 0.000 0.941 500 M CB 2.072 34.707 32.600 0.058 0.000 1.671 500 M HN 0.012 nan 8.290 nan 0.000 0.470 501 T N -1.056 113.628 114.554 0.216 0.000 3.132 501 T HA 0.350 4.700 4.350 0.000 0.000 0.274 501 T C -0.388 174.399 174.700 0.144 0.000 1.011 501 T CA -0.261 61.949 62.100 0.183 0.000 0.899 501 T CB 0.011 68.921 68.868 0.069 0.000 1.089 501 T HN 0.665 nan 8.240 nan 0.000 0.543 502 D N 0.417 120.977 120.400 0.267 0.000 2.787 502 D HA 0.423 5.063 4.640 0.000 0.000 0.215 502 D C -1.755 174.758 176.300 0.355 0.000 1.246 502 D CA -0.479 53.650 54.000 0.214 0.000 0.798 502 D CB 2.139 42.962 40.800 0.038 0.000 1.649 502 D HN 0.225 nan 8.370 nan 0.000 0.507 503 F N 0.145 120.132 119.950 0.061 0.000 2.665 503 F HA 0.575 5.102 4.527 0.000 0.000 0.308 503 F C -1.538 174.278 175.800 0.026 0.000 1.112 503 F CA -0.911 57.108 58.000 0.031 0.000 0.972 503 F CB 1.053 40.062 39.000 0.015 0.000 1.295 503 F HN -0.003 nan 8.300 nan 0.000 0.440 504 K N 2.538 122.946 120.400 0.014 0.000 2.203 504 K HA 0.845 5.165 4.320 0.000 0.000 0.251 504 K C -1.079 175.517 176.600 -0.008 0.000 0.944 504 K CA -1.098 55.141 56.287 -0.080 0.000 0.829 504 K CB 2.809 35.292 32.500 -0.028 0.000 1.125 504 K HN 0.766 nan 8.250 nan 0.000 0.430 505 V N -1.723 118.165 119.914 -0.043 0.000 3.206 505 V HA 0.538 4.658 4.120 0.000 0.000 0.305 505 V C -1.276 174.826 176.094 0.014 0.000 1.257 505 V CA -1.252 61.055 62.300 0.013 0.000 1.057 505 V CB 1.891 33.733 31.823 0.032 0.000 1.075 505 V HN 0.630 nan 8.190 nan 0.000 0.443 506 K N 1.080 121.495 120.400 0.025 0.000 2.138 506 K HA 0.414 4.735 4.320 0.000 0.000 0.263 506 K C -0.201 176.427 176.600 0.047 0.000 0.965 506 K CA -0.517 55.788 56.287 0.030 0.000 0.868 506 K CB 1.940 34.453 32.500 0.021 0.000 1.083 506 K HN 0.962 nan 8.250 nan 0.000 0.443 507 E N 1.012 121.248 120.200 0.060 0.000 2.652 507 E HA -0.150 4.200 4.350 0.000 0.000 0.255 507 E C 0.506 177.139 176.600 0.055 0.000 0.952 507 E CA 1.175 57.621 56.400 0.077 0.000 0.947 507 E CB 0.020 29.763 29.700 0.073 0.000 0.912 507 E HN 0.814 nan 8.360 nan 0.000 0.489 508 G N 3.866 112.703 108.800 0.062 0.000 2.175 508 G HA2 -0.221 3.739 3.960 0.000 0.000 0.244 508 G HA3 -0.221 3.739 3.960 0.000 0.000 0.244 508 G C -0.246 174.667 174.900 0.021 0.000 0.982 508 G CA 0.138 45.262 45.100 0.039 0.000 0.641 508 G HN 0.662 nan 8.290 nan 0.000 0.527 509 D N 0.646 121.058 120.400 0.020 0.000 2.372 509 D HA 0.395 5.035 4.640 0.000 0.000 0.243 509 D C 0.576 176.844 176.300 -0.054 0.000 1.121 509 D CA 0.011 54.003 54.000 -0.013 0.000 0.898 509 D CB 0.943 41.737 40.800 -0.010 0.000 1.202 509 D HN 0.445 nan 8.370 nan 0.000 0.428 510 E N 1.667 121.817 120.200 -0.083 0.000 1.963 510 E HA 0.246 4.596 4.350 0.000 0.000 0.274 510 E C -1.071 175.390 176.600 -0.231 0.000 1.061 510 E CA -0.565 55.751 56.400 -0.140 0.000 0.847 510 E CB 0.366 30.005 29.700 -0.101 0.000 1.083 510 E HN 0.074 nan 8.360 nan 0.000 0.402 511 V N 4.311 123.974 119.914 -0.418 0.000 2.461 511 V HA 0.224 4.344 4.120 0.000 0.000 0.275 511 V C 0.200 175.883 176.094 -0.684 0.000 1.047 511 V CA -0.321 61.645 62.300 -0.557 0.000 0.955 511 V CB 1.538 32.917 31.823 -0.740 0.000 0.988 511 V HN 0.632 nan 8.190 nan 0.000 0.471 512 T N 4.659 118.936 114.554 -0.462 0.000 2.809 512 T HA 0.531 4.881 4.350 0.000 0.000 0.284 512 T C -0.425 173.962 174.700 -0.521 0.000 0.992 512 T CA -0.348 61.466 62.100 -0.475 0.000 0.957 512 T CB 1.486 70.125 68.868 -0.382 0.000 0.942 512 T HN 0.342 nan 8.240 nan 0.000 0.439 513 V N 4.359 123.939 119.914 -0.556 0.000 2.417 513 V HA 0.464 4.584 4.120 0.000 0.000 0.291 513 V C -1.173 174.493 176.094 -0.713 0.000 1.024 513 V CA -0.897 61.037 62.300 -0.610 0.000 0.861 513 V CB 0.967 32.402 31.823 -0.646 0.000 0.985 513 V HN 0.796 nan 8.190 nan 0.000 0.436 514 Y N 4.754 124.705 120.300 -0.580 0.000 2.328 514 Y HA 0.621 5.171 4.550 -0.000 0.000 0.337 514 Y C 0.007 175.678 175.900 -0.382 0.000 0.966 514 Y CA -0.966 56.874 58.100 -0.433 0.000 1.136 514 Y CB 1.424 39.656 38.460 -0.380 0.000 1.170 514 Y HN 0.341 nan 8.280 nan 0.000 0.470 515 I N 3.215 123.652 120.570 -0.221 0.000 2.433 515 I HA 0.356 4.526 4.170 0.000 0.000 0.292 515 I C -0.235 175.802 176.117 -0.132 0.000 1.001 515 I CA -0.651 60.536 61.300 -0.188 0.000 1.119 515 I CB 1.796 39.677 38.000 -0.199 0.000 1.289 515 I HN 0.536 nan 8.210 nan 0.000 0.438 516 T N 4.772 119.267 114.554 -0.098 0.000 2.815 516 T HA 0.229 4.579 4.350 0.000 0.000 0.289 516 T C 0.126 174.785 174.700 -0.068 0.000 1.000 516 T CA -0.553 61.469 62.100 -0.131 0.000 0.958 516 T CB 0.886 69.675 68.868 -0.133 0.000 0.944 516 T HN 0.380 nan 8.240 nan 0.000 0.442 517 N N 3.603 122.272 118.700 -0.052 0.000 2.402 517 N HA 0.172 4.912 4.740 0.000 0.000 0.252 517 N C 0.857 176.387 175.510 0.033 0.000 1.118 517 N CA -0.407 52.671 53.050 0.046 0.000 0.945 517 N CB 0.322 38.867 38.487 0.097 0.000 1.147 517 N HN 0.572 nan 8.380 nan 0.000 0.495 518 L N 0.942 122.187 121.223 0.037 0.000 2.492 518 L HA 0.100 4.440 4.340 0.000 0.000 0.223 518 L C 0.493 177.394 176.870 0.052 0.000 1.132 518 L CA 0.271 55.129 54.840 0.030 0.000 0.850 518 L CB -0.192 41.876 42.059 0.015 0.000 0.966 518 L HN 0.398 nan 8.230 nan 0.000 0.454 519 D N 0.347 120.797 120.400 0.083 0.000 2.400 519 D HA 0.026 4.666 4.640 0.000 0.000 0.238 519 D C 0.781 177.114 176.300 0.055 0.000 1.157 519 D CA 0.701 54.747 54.000 0.077 0.000 0.889 519 D CB 1.405 42.261 40.800 0.094 0.000 1.199 519 D HN 0.129 nan 8.370 nan 0.000 0.436 520 M N 0.671 120.299 119.600 0.046 0.000 2.289 520 M HA 0.084 4.564 4.480 0.000 0.000 0.335 520 M C -0.383 175.935 176.300 0.029 0.000 0.961 520 M CA -0.074 55.250 55.300 0.040 0.000 1.018 520 M CB 1.243 33.866 32.600 0.038 0.000 1.678 520 M HN -0.007 nan 8.290 nan 0.000 0.589 521 V N 2.202 122.131 119.914 0.026 0.000 2.488 521 V HA 0.252 4.372 4.120 0.000 0.000 0.277 521 V C 0.773 176.871 176.094 0.006 0.000 1.046 521 V CA -0.385 61.925 62.300 0.017 0.000 0.986 521 V CB 0.289 32.124 31.823 0.020 0.000 0.989 521 V HN 0.498 nan 8.190 nan 0.000 0.475 522 E N 2.678 122.880 120.200 0.003 0.000 2.467 522 E HA 0.086 4.436 4.350 0.000 0.000 0.264 522 E C 0.914 177.508 176.600 -0.010 0.000 1.020 522 E CA 0.520 56.917 56.400 -0.005 0.000 0.945 522 E CB -0.137 nan 29.700 nan 0.000 0.942 522 E HN 1.014 nan 8.360 nan 0.000 0.449 523 D N -0.470 119.918 120.400 -0.019 0.000 2.837 523 D HA -0.175 4.465 4.640 0.000 0.000 0.195 523 D C 0.083 176.356 176.300 -0.045 0.000 1.033 523 D CA 1.398 55.385 54.000 -0.022 0.000 1.021 523 D CB -1.405 39.395 40.800 -0.000 0.000 1.101 523 D HN 0.560 nan 8.370 nan 0.000 0.431 524 V N 2.003 121.878 119.914 -0.065 0.000 2.153 524 V HA 0.248 4.368 4.120 0.000 0.000 0.250 524 V C 0.782 176.724 176.094 -0.253 0.000 1.334 524 V CA 0.453 62.679 62.300 -0.124 0.000 1.249 524 V CB 0.494 32.267 31.823 -0.083 0.000 1.371 524 V HN 0.114 nan 8.190 nan 0.000 0.498 525 T N 3.504 117.885 114.554 -0.288 0.000 2.909 525 T HA 0.482 4.832 4.350 0.000 0.000 0.286 525 T C -0.259 174.180 174.700 -0.435 0.000 1.002 525 T CA -0.265 61.581 62.100 -0.422 0.000 1.074 525 T CB 1.012 69.465 68.868 -0.693 0.000 0.984 525 T HN 0.536 nan 8.240 nan 0.000 0.495 526 H N -0.257 118.740 119.070 -0.123 0.000 2.731 526 H HA 0.684 5.240 4.556 0.000 0.000 0.368 526 H C 0.347 175.779 175.328 0.173 0.000 1.168 526 H CA -0.558 55.540 56.048 0.083 0.000 1.181 526 H CB 1.953 31.753 29.762 0.063 0.000 1.743 526 H HN 0.842 nan 8.280 nan 0.000 0.547 527 G N -0.003 109.140 108.800 0.573 0.000 2.816 527 G HA2 0.521 4.481 3.960 0.000 0.000 0.288 527 G HA3 0.521 4.481 3.960 0.000 0.000 0.288 527 G C -1.916 173.308 174.900 0.541 0.000 1.334 527 G CA -0.524 44.938 45.100 0.605 0.000 0.978 527 G HN 0.366 nan 8.290 nan 0.000 0.493 528 F N -0.390 119.685 119.950 0.208 0.000 2.604 528 F HA 0.565 5.092 4.527 -0.000 0.000 0.316 528 F C -1.068 174.703 175.800 -0.048 0.000 1.136 528 F CA -1.370 56.682 58.000 0.087 0.000 0.989 528 F CB 1.517 40.536 39.000 0.031 0.000 1.258 528 F HN 0.659 nan 8.300 nan 0.000 0.451 529 C N 8.038 126.823 119.300 -0.859 0.000 2.551 529 C HA 0.769 5.229 4.460 0.000 0.000 0.332 529 C C -1.290 173.259 174.990 -0.734 0.000 1.139 529 C CA -0.663 57.925 59.018 -0.716 0.000 1.328 529 C CB 0.712 28.090 27.740 -0.602 0.000 1.903 529 C HN 0.922 nan 8.230 nan 0.000 0.459 530 M N 6.834 126.064 119.600 -0.617 0.000 2.061 530 M HA 0.499 4.979 4.480 0.000 0.000 0.346 530 M C -0.356 175.852 176.300 -0.154 0.000 1.112 530 M CA -0.291 54.755 55.300 -0.424 0.000 1.021 530 M CB 0.927 33.100 32.600 -0.711 0.000 1.530 530 M HN 0.574 nan 8.290 nan 0.000 0.437 531 V N 7.303 127.262 119.914 0.075 0.000 2.752 531 V HA -0.055 4.065 4.120 0.000 0.000 0.306 531 V C 0.790 176.975 176.094 0.153 0.000 1.099 531 V CA 0.549 62.945 62.300 0.159 0.000 1.240 531 V CB -0.502 31.467 31.823 0.243 0.000 0.887 531 V HN 1.068 nan 8.190 nan 0.000 0.499 532 N N 2.125 120.870 118.700 0.075 0.000 2.732 532 N HA -0.229 4.511 4.740 0.000 0.000 0.250 532 N C 0.324 175.713 175.510 -0.202 0.000 1.097 532 N CA 1.594 54.634 53.050 -0.016 0.000 0.812 532 N CB -1.333 37.183 38.487 0.049 0.000 1.148 532 N HN 0.946 nan 8.380 nan 0.000 0.572 533 H N -1.006 117.909 119.070 -0.258 0.000 2.674 533 H HA 0.420 4.976 4.556 -0.000 0.000 0.274 533 H C 1.314 176.492 175.328 -0.251 0.000 1.121 533 H CA 0.380 56.223 56.048 -0.342 0.000 1.132 533 H CB 0.326 29.689 29.762 -0.664 0.000 1.606 533 H HN 0.319 nan 8.280 nan 0.000 0.558 534 G N 1.304 110.050 108.800 -0.090 0.000 2.393 534 G HA2 -0.237 3.723 3.960 0.000 0.000 0.299 534 G HA3 -0.237 3.723 3.960 0.000 0.000 0.299 534 G C -0.390 174.479 174.900 -0.051 0.000 0.990 534 G CA 0.759 45.826 45.100 -0.056 0.000 1.118 534 G HN 0.270 nan 8.290 nan 0.000 0.513 535 V N -0.535 119.319 119.914 -0.101 0.000 2.789 535 V HA 0.913 5.033 4.120 0.000 0.000 0.311 535 V C 0.086 176.131 176.094 -0.082 0.000 1.073 535 V CA 0.019 62.273 62.300 -0.076 0.000 0.921 535 V CB 2.313 34.052 31.823 -0.140 0.000 1.009 535 V HN 0.950 nan 8.190 nan 0.000 0.426 536 S N 4.800 120.507 115.700 0.011 0.000 2.543 536 S HA 0.887 5.357 4.470 0.000 0.000 0.274 536 S C -1.258 173.432 174.600 0.150 0.000 1.149 536 S CA -0.555 57.671 58.200 0.042 0.000 0.866 536 S CB 1.610 64.824 63.200 0.023 0.000 1.111 536 S HN 1.008 nan 8.310 nan 0.000 0.457 537 M N 1.679 121.422 119.600 0.237 0.000 2.643 537 M HA 0.579 5.059 4.480 0.000 0.000 0.276 537 M C -1.490 175.026 176.300 0.360 0.000 1.200 537 M CA -0.750 54.708 55.300 0.263 0.000 0.863 537 M CB 1.704 34.407 32.600 0.171 0.000 1.711 537 M HN 0.603 nan 8.290 nan 0.000 0.492 538 E N 1.888 122.254 120.200 0.276 0.000 2.231 538 E HA 0.680 5.030 4.350 0.000 0.000 0.277 538 E C -1.655 174.912 176.600 -0.055 0.000 0.999 538 E CA -0.713 55.724 56.400 0.060 0.000 0.827 538 E CB 1.429 31.092 29.700 -0.062 0.000 1.101 538 E HN 0.757 nan 8.360 nan 0.000 0.393 539 I N 3.193 123.673 120.570 -0.150 0.000 2.649 539 I HA 0.157 4.327 4.170 0.000 0.000 0.275 539 I C -0.291 175.743 176.117 -0.139 0.000 1.153 539 I CA -0.387 60.851 61.300 -0.104 0.000 1.069 539 I CB 1.573 39.575 38.000 0.003 0.000 1.227 539 I HN 0.284 nan 8.210 nan 0.000 0.505 540 S N 4.734 120.359 115.700 -0.126 0.000 2.624 540 S HA 0.370 4.840 4.470 0.000 0.000 0.263 540 S C -2.334 172.293 174.600 0.044 0.000 1.287 540 S CA -0.936 57.231 58.200 -0.053 0.000 0.990 540 S CB 0.525 63.797 63.200 0.121 0.000 0.950 540 S HN 0.269 nan 8.310 nan 0.000 0.561 541 P HA -0.020 nan 4.420 nan 0.000 0.257 541 P C -0.096 177.301 177.300 0.162 0.000 1.162 541 P CA 0.930 64.082 63.100 0.087 0.000 0.762 541 P CB 0.135 31.872 31.700 0.061 0.000 0.753 542 Q N -1.092 118.764 119.800 0.092 0.000 2.374 542 Q HA -0.260 4.080 4.340 0.000 0.000 0.218 542 Q C 0.171 176.169 176.000 -0.003 0.000 0.691 542 Q CA 1.337 57.191 55.803 0.086 0.000 1.340 542 Q CB -1.602 27.240 28.738 0.175 0.000 1.498 542 Q HN 0.672 nan 8.270 nan 0.000 0.739 543 Q N 0.214 119.943 119.800 -0.119 0.000 2.227 543 Q HA 0.453 4.793 4.340 0.000 0.000 0.245 543 Q C -0.766 174.858 176.000 -0.627 0.000 0.926 543 Q CA 0.086 55.595 55.803 -0.489 0.000 0.895 543 Q CB 1.117 29.514 28.738 -0.570 0.000 1.230 543 Q HN 0.055 nan 8.270 nan 0.000 0.450 544 T N 1.697 115.614 114.554 -1.062 0.000 2.824 544 T HA 0.741 5.091 4.350 0.000 0.000 0.282 544 T C -1.371 173.056 174.700 -0.454 0.000 0.993 544 T CA -0.507 61.179 62.100 -0.692 0.000 0.967 544 T CB 1.462 69.879 68.868 -0.752 0.000 0.960 544 T HN 0.659 nan 8.240 nan 0.000 0.441 545 A N 2.415 125.067 122.820 -0.280 0.000 2.435 545 A HA 0.924 5.244 4.320 0.000 0.000 0.304 545 A C -0.279 177.160 177.584 -0.241 0.000 1.064 545 A CA -0.830 51.066 52.037 -0.235 0.000 0.727 545 A CB 1.547 20.436 19.000 -0.186 0.000 1.284 545 A HN 0.912 nan 8.150 nan 0.000 0.415 546 S N -0.331 115.195 115.700 -0.289 0.000 2.599 546 S HA 0.837 5.307 4.470 0.000 0.000 0.287 546 S C -1.213 173.187 174.600 -0.334 0.000 1.105 546 S CA -0.616 57.291 58.200 -0.488 0.000 0.899 546 S CB 1.565 64.217 63.200 -0.913 0.000 1.100 546 S HN 2.131 nan 8.310 nan 0.000 0.482 547 V N 1.454 121.173 119.914 -0.326 0.000 2.752 547 V HA 0.697 4.817 4.120 0.000 0.000 0.302 547 V C -0.595 175.438 176.094 -0.102 0.000 1.133 547 V CA 0.257 62.484 62.300 -0.121 0.000 0.919 547 V CB 1.732 33.590 31.823 0.058 0.000 1.026 547 V HN 1.346 nan 8.190 nan 0.000 0.429 548 T N 6.519 121.007 114.554 -0.111 0.000 2.859 548 T HA 0.883 5.233 4.350 0.000 0.000 0.281 548 T C -0.844 173.850 174.700 -0.011 0.000 1.005 548 T CA -0.231 61.757 62.100 -0.187 0.000 1.025 548 T CB 1.093 69.829 68.868 -0.219 0.000 0.977 548 T HN 1.244 nan 8.240 nan 0.000 0.458 549 F N -0.300 119.629 119.950 -0.036 0.000 2.686 549 F HA 0.694 5.221 4.527 -0.000 0.000 0.311 549 F C -0.711 175.106 175.800 0.028 0.000 1.128 549 F CA -1.166 56.840 58.000 0.009 0.000 0.946 549 F CB 0.845 39.877 39.000 0.054 0.000 1.336 549 F HN 0.407 nan 8.300 nan 0.000 0.457 550 T N 1.923 116.624 114.554 0.246 0.000 2.799 550 T HA 0.652 5.002 4.350 0.000 0.000 0.286 550 T C 0.046 174.949 174.700 0.339 0.000 0.973 550 T CA -0.190 62.000 62.100 0.149 0.000 1.035 550 T CB 1.163 70.079 68.868 0.079 0.000 0.932 550 T HN 0.914 nan 8.240 nan 0.000 0.469 551 A N 3.223 126.193 122.820 0.249 0.000 2.492 551 A HA 0.570 4.890 4.320 0.000 0.000 0.254 551 A C 1.129 178.863 177.584 0.251 0.000 1.091 551 A CA -0.216 52.030 52.037 0.349 0.000 0.768 551 A CB -0.173 18.943 19.000 0.193 0.000 1.028 551 A HN 0.954 nan 8.150 nan 0.000 0.498 552 G N 1.867 110.817 108.800 0.250 0.000 2.481 552 G HA2 0.357 4.317 3.960 0.000 0.000 0.251 552 G HA3 0.357 4.317 3.960 0.000 0.000 0.251 552 G C 0.312 175.305 174.900 0.154 0.000 1.492 552 G CA -0.251 44.856 45.100 0.013 0.000 1.060 552 G HN 1.035 nan 8.290 nan 0.000 0.553 553 K N 0.922 121.423 120.400 0.167 0.000 2.414 553 K HA 0.209 4.529 4.320 0.000 0.000 0.272 553 K C -2.408 174.342 176.600 0.250 0.000 0.993 553 K CA -1.083 55.309 56.287 0.174 0.000 0.964 553 K CB 0.516 33.092 32.500 0.128 0.000 0.925 553 K HN 0.164 nan 8.250 nan 0.000 0.487 554 P HA 0.000 nan 4.420 nan 0.000 0.264 554 P C 0.172 177.487 177.300 0.024 0.000 1.179 554 P CA 0.515 63.673 63.100 0.097 0.000 0.763 554 P CB 0.616 32.343 31.700 0.045 0.000 0.806 555 G N 0.467 109.228 108.800 -0.065 0.000 2.362 555 G HA2 0.185 4.145 3.960 0.000 0.000 0.288 555 G HA3 0.185 4.145 3.960 0.000 0.000 0.288 555 G C -1.609 173.051 174.900 -0.401 0.000 1.305 555 G CA -0.714 44.238 45.100 -0.247 0.000 0.910 555 G HN 0.407 nan 8.290 nan 0.000 0.518 556 V N 0.350 119.987 119.914 -0.462 0.000 2.481 556 V HA 0.667 4.787 4.120 0.000 0.000 0.286 556 V C -0.977 174.797 176.094 -0.534 0.000 1.042 556 V CA -0.272 61.799 62.300 -0.382 0.000 0.928 556 V CB 1.044 32.747 31.823 -0.201 0.000 0.986 556 V HN 0.603 nan 8.190 nan 0.000 0.462 557 Y N 2.282 122.577 120.300 -0.009 0.000 2.333 557 Y HA 0.428 4.978 4.550 0.000 0.000 0.324 557 Y C -0.422 175.525 175.900 0.079 0.000 1.033 557 Y CA -0.994 57.159 58.100 0.089 0.000 1.224 557 Y CB 1.020 39.510 38.460 0.051 0.000 1.120 557 Y HN 0.626 nan 8.280 nan 0.000 0.457 558 W N 3.795 125.167 121.300 0.119 0.000 2.126 558 W HA 0.417 5.076 4.660 -0.000 0.000 0.346 558 W C -0.370 176.244 176.519 0.159 0.000 1.279 558 W CA -0.321 57.054 57.345 0.050 0.000 1.259 558 W CB 0.302 29.746 29.460 -0.026 0.000 1.133 558 W HN 0.455 nan 8.180 nan 0.000 0.592 559 Y N 0.901 121.391 120.300 0.317 0.000 2.512 559 Y HA 0.708 5.258 4.550 -0.000 0.000 0.348 559 Y C -1.027 175.069 175.900 0.325 0.000 0.990 559 Y CA -2.423 55.757 58.100 0.133 0.000 1.033 559 Y CB 0.924 39.347 38.460 -0.062 0.000 1.259 559 Y HN 0.475 nan 8.280 nan 0.000 0.461 560 Y N 0.189 120.602 120.300 0.187 0.000 2.670 560 Y HA 0.618 5.168 4.550 -0.000 0.000 0.334 560 Y C -1.232 174.866 175.900 0.330 0.000 1.185 560 Y CA -2.733 55.525 58.100 0.264 0.000 1.053 560 Y CB 0.585 39.092 38.460 0.079 0.000 1.298 560 Y HN 1.075 nan 8.280 nan 0.000 0.459 561 C N 3.248 122.735 119.300 0.311 0.000 2.482 561 C HA 0.338 4.798 4.460 0.000 0.000 0.378 561 C C 0.849 175.949 174.990 0.184 0.000 1.284 561 C CA 0.291 59.476 59.018 0.278 0.000 1.826 561 C CB -1.510 26.394 27.740 0.274 0.000 2.473 561 C HN 1.008 nan 8.230 nan 0.000 0.562 562 N N 3.481 122.262 118.700 0.135 0.000 2.270 562 N HA 0.045 4.785 4.740 0.000 0.000 0.198 562 N C -0.223 175.429 175.510 0.238 0.000 1.117 562 N CA -0.365 52.766 53.050 0.135 0.000 0.845 562 N CB 0.278 38.694 38.487 -0.119 0.000 0.980 562 N HN 0.728 nan 8.380 nan 0.000 0.486 563 W N 1.653 123.139 121.300 0.310 0.000 2.299 563 W HA 0.375 5.035 4.660 -0.000 0.000 0.319 563 W C -0.721 175.782 176.519 -0.028 0.000 1.008 563 W CA -1.397 56.048 57.345 0.166 0.000 1.384 563 W CB 0.375 29.917 29.460 0.137 0.000 1.220 563 W HN -0.106 nan 8.180 nan 0.000 0.402 564 F N 4.218 123.974 119.950 -0.323 0.000 2.593 564 F HA -0.136 4.391 4.527 0.000 0.000 0.393 564 F C 1.387 177.066 175.800 -0.203 0.000 1.037 564 F CA 1.188 58.709 58.000 -0.798 0.000 1.195 564 F CB 0.533 39.272 39.000 -0.435 0.000 1.034 564 F HN 0.378 nan 8.300 nan 0.000 0.552 565 C N 3.328 122.663 119.300 0.058 0.000 3.911 565 C HA 0.413 4.873 4.460 0.000 0.000 0.318 565 C C -0.130 175.026 174.990 0.277 0.000 1.643 565 C CA -0.338 58.773 59.018 0.156 0.000 1.845 565 C CB -0.987 26.769 27.740 0.026 0.000 2.981 565 C HN 0.838 nan 8.230 nan 0.000 0.656 566 H N -0.847 118.340 119.070 0.195 0.000 2.950 566 H HA 0.460 5.016 4.556 0.000 0.000 0.307 566 H C 0.614 176.085 175.328 0.237 0.000 1.403 566 H CA 0.442 56.601 56.048 0.184 0.000 1.145 566 H CB 1.699 31.549 29.762 0.147 0.000 1.844 566 H HN -0.040 nan 8.280 nan 0.000 0.515 567 A N 1.867 124.682 122.820 -0.007 0.000 2.019 567 A HA -0.012 4.308 4.320 0.000 0.000 0.219 567 A C 1.651 179.426 177.584 0.319 0.000 1.164 567 A CA 1.206 53.349 52.037 0.176 0.000 0.644 567 A CB -0.364 18.639 19.000 0.005 0.000 0.805 567 A HN 0.427 nan 8.150 nan 0.000 0.449 568 L N -0.683 120.868 121.223 0.547 0.000 2.851 568 L HA 0.127 4.467 4.340 0.000 0.000 0.237 568 L C 1.622 178.570 176.870 0.131 0.000 1.257 568 L CA -0.157 54.842 54.840 0.265 0.000 1.061 568 L CB -0.432 41.733 42.059 0.177 0.000 1.372 568 L HN 0.524 nan 8.230 nan 0.000 0.493 569 H N 1.062 120.108 119.070 -0.041 0.000 2.289 569 H HA -0.231 4.325 4.556 0.000 0.000 0.296 569 H C 2.169 177.393 175.328 -0.173 0.000 1.091 569 H CA 2.101 58.002 56.048 -0.245 0.000 1.274 569 H CB 0.278 29.495 29.762 -0.908 0.000 1.364 569 H HN 0.134 nan 8.280 nan 0.000 0.490 570 M N 0.299 119.751 119.600 -0.246 0.000 2.144 570 M HA -0.143 4.337 4.480 0.000 0.000 0.260 570 M C 1.736 177.946 176.300 -0.151 0.000 1.067 570 M CA 1.549 56.712 55.300 -0.228 0.000 1.095 570 M CB -0.878 31.664 32.600 -0.097 0.000 1.365 570 M HN 0.362 nan 8.290 nan 0.000 0.406 571 E N -0.373 119.780 120.200 -0.078 0.000 2.435 571 E HA 0.082 4.432 4.350 0.000 0.000 0.195 571 E C 0.885 177.482 176.600 -0.006 0.000 1.029 571 E CA 0.007 56.392 56.400 -0.024 0.000 0.865 571 E CB -0.280 29.420 29.700 0.001 0.000 0.833 571 E HN 0.408 nan 8.360 nan 0.000 0.510 572 M N 2.082 121.651 119.600 -0.052 0.000 2.869 572 M HA 0.083 4.564 4.480 0.000 0.000 0.299 572 M C -0.463 175.910 176.300 0.122 0.000 1.508 572 M CA -0.155 55.115 55.300 -0.049 0.000 1.551 572 M CB -0.315 32.197 32.600 -0.147 0.000 1.384 572 M HN -0.026 nan 8.290 nan 0.000 0.491 573 V N 1.433 121.468 119.914 0.201 0.000 3.119 573 V HA 1.136 5.256 4.120 0.000 0.000 0.309 573 V C -0.217 175.886 176.094 0.015 0.000 1.304 573 V CA -0.165 62.286 62.300 0.252 0.000 1.057 573 V CB 1.434 33.425 31.823 0.280 0.000 1.150 573 V HN 0.667 nan 8.190 nan 0.000 0.474 574 G N -0.245 108.243 108.800 -0.520 0.000 2.451 574 G HA2 0.692 4.652 3.960 0.000 0.000 0.292 574 G HA3 0.692 4.652 3.960 0.000 0.000 0.292 574 G C -1.946 172.244 174.900 -1.183 0.000 1.427 574 G CA -1.124 43.244 45.100 -1.221 0.000 0.792 574 G HN 0.842 nan 8.290 nan 0.000 0.498 575 R N -0.298 119.782 120.500 -0.700 0.000 2.564 575 R HA 0.538 4.878 4.340 0.000 0.000 0.284 575 R C -0.620 175.602 176.300 -0.130 0.000 1.031 575 R CA -0.732 55.064 56.100 -0.506 0.000 0.904 575 R CB 2.551 32.360 30.300 -0.817 0.000 1.199 575 R HN 0.579 nan 8.270 nan 0.000 0.443 576 M N 4.817 124.339 119.600 -0.131 0.000 2.180 576 M HA 0.416 4.896 4.480 0.000 0.000 0.350 576 M C -1.470 174.649 176.300 -0.301 0.000 1.125 576 M CA -0.580 54.433 55.300 -0.478 0.000 1.031 576 M CB 0.821 33.181 32.600 -0.402 0.000 1.623 576 M HN 0.520 nan 8.290 nan 0.000 0.451 577 L N 6.322 127.338 121.223 -0.345 0.000 2.265 577 L HA 0.509 4.849 4.340 0.000 0.000 0.289 577 L C -0.937 175.865 176.870 -0.114 0.000 1.033 577 L CA -0.949 53.777 54.840 -0.190 0.000 0.814 577 L CB 1.301 43.261 42.059 -0.164 0.000 1.203 577 L HN 0.443 nan 8.230 nan 0.000 0.423 578 V N 3.301 123.205 119.914 -0.017 0.000 2.347 578 V HA 0.281 4.401 4.120 0.000 0.000 0.280 578 V C 0.132 176.244 176.094 0.029 0.000 1.021 578 V CA -0.638 61.696 62.300 0.056 0.000 0.847 578 V CB 1.372 33.331 31.823 0.227 0.000 0.990 578 V HN 0.821 nan 8.190 nan 0.000 0.444 579 E N 3.941 124.152 120.200 0.017 0.000 2.212 579 E HA 0.804 5.154 4.350 0.000 0.000 0.270 579 E C -0.218 176.395 176.600 0.022 0.000 0.956 579 E CA -1.009 55.397 56.400 0.009 0.000 0.825 579 E CB 1.959 31.657 29.700 -0.004 0.000 1.167 579 E HN 0.652 nan 8.360 nan 0.000 0.400 580 A N 1.681 124.511 122.820 0.017 0.000 2.546 580 A HA 0.378 4.698 4.320 0.000 0.000 0.243 580 A C 0.537 178.131 177.584 0.017 0.000 1.063 580 A CA 0.362 52.411 52.037 0.020 0.000 0.757 580 A CB -0.145 18.863 19.000 0.013 0.000 0.991 580 A HN 0.769 nan 8.150 nan 0.000 0.503 581 A N 0.000 122.832 122.820 0.019 0.000 2.254 581 A HA 0.000 4.320 4.320 0.000 0.000 0.244 581 A CA 0.000 52.046 52.037 0.015 0.000 0.836 581 A CB 0.000 19.010 19.000 0.017 0.000 0.831 581 A HN 0.000 nan 8.150 nan 0.000 0.486