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 2hzg_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLKIDAVDLF YLSMPEVTDA ADGSQDALLV RVAAGGHIGW GECEAAPLPS DATA SEQUENCE IAAFVCPKSH GVCRPVSDSV LGQRLDGPDD IARIAALVGY NSMDLLQAPH DATA SEQUENCE MLSGIEMALW DLLGRRLSAP AWALLGYSAS HGKRPYASLL FGDTPQETLE DATA SEQUENCE RARAARRDGF AAVKFGWGPI GRGTVAADAD QIMAAREGLG PDGDLMVDVG DATA SEQUENCE QIFGEDVEAA AARLPTLDAA GVLWLEEPFD AGALAAHAAL AGRGARVRIA DATA SEQUENCE GGEAAHNFHM AQHLMDYGRI GFIQIDCGRI GGLGPAKRVA DAAQARGITY DATA SEQUENCE VNHTFTSHLA LSASLQPFAG LEADRICEYP AAPQQLALDI TGDHIRPDAE DATA SEQUENCE GLIRAPEAPG LGLQVAASAL RRYLVETEIR IGGQLIYRTP QLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.589 174.600 -0.019 0.000 1.055 2 S CA 0.000 58.187 58.200 -0.023 0.000 1.107 2 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 3 L N 1.438 122.641 121.223 -0.033 0.000 2.307 3 L HA 0.639 4.973 4.340 -0.010 0.000 0.282 3 L C -0.054 176.801 176.870 -0.025 0.000 1.051 3 L CA -0.597 54.227 54.840 -0.026 0.000 0.804 3 L CB 1.587 43.615 42.059 -0.052 0.000 1.197 3 L HN 0.688 nan 8.230 nan 0.000 0.431 4 K N 3.366 123.760 120.400 -0.011 0.000 2.371 4 K HA 0.518 4.832 4.320 -0.010 0.000 0.251 4 K C -0.888 175.710 176.600 -0.004 0.000 0.934 4 K CA -0.809 55.471 56.287 -0.012 0.000 0.798 4 K CB 2.742 35.238 32.500 -0.007 0.000 1.204 4 K HN 0.428 nan 8.250 nan 0.000 0.427 5 I N 3.360 123.927 120.570 -0.006 0.000 2.664 5 I HA -0.115 4.049 4.170 -0.010 0.000 0.284 5 I C 0.587 176.711 176.117 0.012 0.000 1.154 5 I CA 0.498 61.800 61.300 0.003 0.000 1.402 5 I CB 0.114 38.120 38.000 0.010 0.000 1.395 5 I HN 0.720 nan 8.210 nan 0.000 0.545 6 D N 4.160 124.566 120.400 0.012 0.000 2.441 6 D HA 0.346 4.980 4.640 -0.010 0.000 0.210 6 D C 0.118 176.428 176.300 0.018 0.000 1.102 6 D CA -0.119 53.889 54.000 0.013 0.000 0.840 6 D CB 0.651 41.456 40.800 0.009 0.000 0.990 6 D HN 0.426 nan 8.370 nan 0.000 0.505 7 A N -0.080 122.749 122.820 0.016 0.000 2.547 7 A HA 0.645 4.959 4.320 -0.010 0.000 0.297 7 A C -1.703 175.886 177.584 0.008 0.000 1.056 7 A CA -0.736 51.311 52.037 0.017 0.000 0.688 7 A CB 1.925 20.921 19.000 -0.005 0.000 1.282 7 A HN 0.087 nan 8.150 nan 0.000 0.400 8 V N 2.934 122.866 119.914 0.031 0.000 2.462 8 V HA 0.386 4.500 4.120 -0.010 0.000 0.288 8 V C -1.368 174.670 176.094 -0.092 0.000 1.020 8 V CA -0.713 61.560 62.300 -0.045 0.000 0.857 8 V CB 1.647 33.464 31.823 -0.009 0.000 1.013 8 V HN 0.877 nan 8.190 nan 0.000 0.431 9 D N 4.975 125.299 120.400 -0.126 0.000 2.217 9 D HA 0.595 5.229 4.640 -0.010 0.000 0.243 9 D C -0.581 175.615 176.300 -0.174 0.000 1.054 9 D CA -0.215 53.688 54.000 -0.162 0.000 0.838 9 D CB 2.876 43.594 40.800 -0.136 0.000 1.162 9 D HN 0.335 nan 8.370 nan 0.000 0.472 10 L N 2.344 123.429 121.223 -0.231 0.000 2.305 10 L HA 0.442 4.776 4.340 -0.010 0.000 0.284 10 L C -0.711 176.087 176.870 -0.120 0.000 1.013 10 L CA -0.791 53.996 54.840 -0.088 0.000 0.819 10 L CB 0.814 42.815 42.059 -0.097 0.000 1.227 10 L HN 0.179 nan 8.230 nan 0.000 0.417 11 F N 2.734 122.802 119.950 0.197 0.000 2.347 11 F HA 0.266 4.787 4.527 -0.010 0.000 0.366 11 F C -0.107 175.853 175.800 0.268 0.000 1.107 11 F CA -0.646 57.507 58.000 0.255 0.000 1.058 11 F CB 0.989 40.157 39.000 0.280 0.000 1.236 11 F HN 0.324 nan 8.300 nan 0.000 0.456 12 Y N 5.729 126.175 120.300 0.245 0.000 2.486 12 Y HA 0.473 5.017 4.550 -0.010 0.000 0.348 12 Y C -0.836 175.176 175.900 0.186 0.000 1.000 12 Y CA -1.286 56.914 58.100 0.166 0.000 1.253 12 Y CB 0.089 38.620 38.460 0.119 0.000 1.140 12 Y HN 0.407 nan 8.280 nan 0.000 0.526 13 L N 4.984 126.499 121.223 0.486 0.000 2.331 13 L HA 0.615 4.949 4.340 -0.010 0.000 0.275 13 L C -0.037 176.979 176.870 0.244 0.000 1.022 13 L CA -0.832 54.185 54.840 0.294 0.000 0.812 13 L CB 1.844 44.019 42.059 0.194 0.000 1.257 13 L HN 0.514 nan 8.230 nan 0.000 0.435 14 S N 2.298 118.094 115.700 0.160 0.000 2.536 14 S HA 0.543 5.007 4.470 -0.010 0.000 0.271 14 S C -0.436 174.268 174.600 0.173 0.000 1.134 14 S CA -0.781 57.489 58.200 0.117 0.000 0.897 14 S CB 1.399 64.625 63.200 0.044 0.000 1.094 14 S HN 0.426 nan 8.310 nan 0.000 0.473 15 M N 4.006 123.669 119.600 0.105 0.000 2.247 15 M HA 0.168 4.642 4.480 -0.010 0.000 0.318 15 M C -1.519 174.860 176.300 0.133 0.000 1.054 15 M CA -1.430 53.966 55.300 0.159 0.000 1.117 15 M CB -0.392 32.250 32.600 0.069 0.000 1.515 15 M HN 0.453 nan 8.290 nan 0.000 0.442 16 P HA -0.086 nan 4.420 nan 0.000 0.218 16 P C -0.230 177.096 177.300 0.044 0.000 1.149 16 P CA 1.464 64.603 63.100 0.064 0.000 0.817 16 P CB 0.335 32.063 31.700 0.045 0.000 0.785 17 E N -0.755 119.474 120.200 0.047 0.000 2.246 17 E HA 0.340 4.684 4.350 -0.010 0.000 0.266 17 E C -1.101 175.522 176.600 0.038 0.000 0.880 17 E CA -0.760 55.661 56.400 0.036 0.000 0.762 17 E CB 2.843 32.561 29.700 0.030 0.000 1.180 17 E HN -0.252 nan 8.360 nan 0.000 0.416 18 V N 2.689 122.624 119.914 0.036 0.000 2.427 18 V HA 0.367 4.481 4.120 -0.010 0.000 0.286 18 V C 0.760 176.871 176.094 0.028 0.000 1.034 18 V CA -0.456 61.865 62.300 0.035 0.000 0.893 18 V CB 1.522 33.372 31.823 0.044 0.000 0.982 18 V HN 0.812 nan 8.190 nan 0.000 0.452 19 T N -0.148 114.420 114.554 0.023 0.000 2.910 19 T HA 0.337 4.681 4.350 -0.010 0.000 0.279 19 T C 0.337 175.044 174.700 0.011 0.000 0.989 19 T CA -0.676 61.436 62.100 0.020 0.000 0.968 19 T CB 1.398 70.279 68.868 0.023 0.000 1.135 19 T HN 0.499 nan 8.240 nan 0.000 0.562 20 D N 0.508 120.915 120.400 0.012 0.000 2.328 20 D HA 0.295 4.929 4.640 -0.010 0.000 0.226 20 D C 0.938 177.234 176.300 -0.006 0.000 1.066 20 D CA 0.043 54.045 54.000 0.005 0.000 0.861 20 D CB -0.359 40.451 40.800 0.016 0.000 0.912 20 D HN 0.805 nan 8.370 nan 0.000 0.521 21 A N 0.747 123.564 122.820 -0.003 0.000 2.531 21 A HA 0.363 4.677 4.320 -0.010 0.000 0.236 21 A C 0.842 178.355 177.584 -0.118 0.000 1.062 21 A CA 0.053 52.079 52.037 -0.019 0.000 0.760 21 A CB 0.327 19.336 19.000 0.016 0.000 0.995 21 A HN 0.171 nan 8.150 nan 0.000 0.501 22 A N 2.560 125.227 122.820 -0.255 0.000 3.063 22 A HA 0.433 4.747 4.320 -0.010 0.000 0.263 22 A C 0.026 177.242 177.584 -0.613 0.000 1.736 22 A CA 0.148 51.797 52.037 -0.646 0.000 1.408 22 A CB -0.662 17.500 19.000 -1.396 0.000 1.108 22 A HN 0.713 nan 8.150 nan 0.000 0.621 23 D N 1.021 121.270 120.400 -0.251 0.000 2.421 23 D HA 0.361 4.995 4.640 -0.010 0.000 0.254 23 D C 1.107 177.428 176.300 0.037 0.000 1.238 23 D CA 0.159 54.166 54.000 0.011 0.000 0.919 23 D CB 0.943 41.808 40.800 0.110 0.000 1.152 23 D HN 0.166 nan 8.370 nan 0.000 0.552 24 G N 1.677 110.534 108.800 0.095 0.000 2.776 24 G HA2 -0.136 3.818 3.960 -0.010 0.000 0.209 24 G HA3 -0.136 3.818 3.960 -0.010 0.000 0.209 24 G C 1.178 176.114 174.900 0.060 0.000 1.145 24 G CA 0.776 45.915 45.100 0.066 0.000 0.791 24 G HN 0.477 nan 8.290 nan 0.000 0.530 25 S N -0.578 115.157 115.700 0.059 0.000 2.593 25 S HA 0.043 4.507 4.470 -0.010 0.000 0.217 25 S C 1.799 176.371 174.600 -0.047 0.000 0.966 25 S CA 0.229 58.411 58.200 -0.030 0.000 0.914 25 S CB 0.013 63.148 63.200 -0.108 0.000 0.776 25 S HN 0.515 nan 8.310 nan 0.000 0.523 26 Q N 1.237 121.030 119.800 -0.013 0.000 2.311 26 Q HA 0.078 4.412 4.340 -0.010 0.000 0.203 26 Q C 0.039 176.041 176.000 0.003 0.000 0.954 26 Q CA 0.982 56.779 55.803 -0.009 0.000 0.885 26 Q CB -0.030 28.716 28.738 0.013 0.000 0.963 26 Q HN 0.874 nan 8.270 nan 0.000 0.471 27 D N -1.424 118.989 120.400 0.022 0.000 2.626 27 D HA 0.628 5.262 4.640 -0.010 0.000 0.278 27 D C -1.440 174.891 176.300 0.053 0.000 1.211 27 D CA -1.051 52.994 54.000 0.075 0.000 0.903 27 D CB 1.098 42.010 40.800 0.187 0.000 1.408 27 D HN -0.060 nan 8.370 nan 0.000 0.454 28 A N -0.459 122.422 122.820 0.101 0.000 2.604 28 A HA 0.592 4.906 4.320 -0.010 0.000 0.295 28 A C -2.150 175.492 177.584 0.097 0.000 1.067 28 A CA -0.781 51.295 52.037 0.065 0.000 0.683 28 A CB 1.459 20.480 19.000 0.035 0.000 1.281 28 A HN 0.587 nan 8.150 nan 0.000 0.407 29 L N 2.113 123.365 121.223 0.048 0.000 2.318 29 L HA 0.654 4.988 4.340 -0.010 0.000 0.277 29 L C -1.208 175.740 176.870 0.130 0.000 1.008 29 L CA -0.204 54.673 54.840 0.063 0.000 0.846 29 L CB 0.677 42.706 42.059 -0.052 0.000 1.220 29 L HN 0.643 nan 8.230 nan 0.000 0.423 30 L N 5.230 126.604 121.223 0.251 0.000 2.343 30 L HA 0.674 5.008 4.340 -0.010 0.000 0.275 30 L C -0.701 176.410 176.870 0.402 0.000 1.056 30 L CA -1.008 54.040 54.840 0.346 0.000 0.804 30 L CB 1.895 44.196 42.059 0.405 0.000 1.203 30 L HN 0.275 nan 8.230 nan 0.000 0.440 31 V N 2.828 122.943 119.914 0.336 0.000 2.525 31 V HA 0.413 4.526 4.120 -0.010 0.000 0.299 31 V C -0.274 175.768 176.094 -0.087 0.000 1.034 31 V CA -0.645 61.720 62.300 0.108 0.000 0.863 31 V CB 1.872 33.696 31.823 0.002 0.000 0.999 31 V HN 0.687 nan 8.190 nan 0.000 0.423 32 R N 3.829 124.119 120.500 -0.350 0.000 2.310 32 R HA 0.724 5.058 4.340 -0.010 0.000 0.324 32 R C -1.459 174.599 176.300 -0.403 0.000 0.955 32 R CA -0.336 55.259 56.100 -0.841 0.000 0.830 32 R CB 1.677 31.192 30.300 -1.308 0.000 1.154 32 R HN 0.550 nan 8.270 nan 0.000 0.458 33 V N 3.487 123.209 119.914 -0.320 0.000 2.472 33 V HA 0.619 4.733 4.120 -0.010 0.000 0.290 33 V C -0.064 175.945 176.094 -0.142 0.000 1.037 33 V CA -0.699 61.502 62.300 -0.165 0.000 0.908 33 V CB 1.507 33.272 31.823 -0.096 0.000 0.985 33 V HN 0.901 nan 8.190 nan 0.000 0.454 34 A N 3.815 126.585 122.820 -0.082 0.000 2.331 34 A HA 0.914 5.228 4.320 -0.010 0.000 0.320 34 A C -0.173 177.406 177.584 -0.007 0.000 1.138 34 A CA -0.388 51.623 52.037 -0.043 0.000 0.790 34 A CB 1.457 20.433 19.000 -0.040 0.000 1.206 34 A HN 1.377 nan 8.150 nan 0.000 0.470 35 A N 1.830 124.666 122.820 0.026 0.000 2.466 35 A HA 0.629 4.943 4.320 -0.010 0.000 0.291 35 A C 0.747 178.390 177.584 0.098 0.000 1.234 35 A CA 0.092 52.153 52.037 0.040 0.000 0.752 35 A CB -0.140 18.869 19.000 0.015 0.000 1.153 35 A HN 2.729 nan 8.150 nan 0.000 0.458 36 G N 1.236 110.075 108.800 0.066 0.000 2.371 36 G HA2 0.152 4.106 3.960 -0.010 0.000 0.299 36 G HA3 0.152 4.106 3.960 -0.010 0.000 0.299 36 G C 1.596 176.523 174.900 0.045 0.000 1.014 36 G CA 1.329 46.475 45.100 0.077 0.000 1.097 36 G HN 2.772 nan 8.290 nan 0.000 0.512 37 G N -1.163 107.624 108.800 -0.021 0.000 2.234 37 G HA2 -0.321 3.632 3.960 -0.010 0.000 0.260 37 G HA3 -0.321 3.632 3.960 -0.010 0.000 0.260 37 G C 0.404 175.187 174.900 -0.194 0.000 0.987 37 G CA 0.846 45.874 45.100 -0.120 0.000 0.625 37 G HN 1.288 nan 8.290 nan 0.000 0.532 38 H N 0.375 119.436 119.070 -0.014 0.000 2.548 38 H HA 0.499 5.048 4.556 -0.010 0.000 0.331 38 H C 0.183 175.495 175.328 -0.026 0.000 1.093 38 H CA 0.022 56.062 56.048 -0.013 0.000 1.367 38 H CB 1.186 30.939 29.762 -0.016 0.000 1.455 38 H HN 0.092 nan 8.280 nan 0.000 0.519 39 I N 1.716 122.335 120.570 0.082 0.000 2.562 39 I HA 0.381 4.545 4.170 -0.010 0.000 0.301 39 I C 0.858 176.987 176.117 0.021 0.000 1.003 39 I CA -0.426 60.875 61.300 0.002 0.000 1.127 39 I CB 1.744 39.745 38.000 0.003 0.000 1.304 39 I HN 0.636 nan 8.210 nan 0.000 0.446 40 G N 3.887 112.646 108.800 -0.068 0.000 2.659 40 G HA2 0.605 4.559 3.960 -0.010 0.000 0.296 40 G HA3 0.605 4.559 3.960 -0.010 0.000 0.296 40 G C -2.420 172.421 174.900 -0.099 0.000 1.369 40 G CA -0.431 44.675 45.100 0.011 0.000 0.937 40 G HN 0.459 nan 8.290 nan 0.000 0.485 41 W N -0.162 121.166 121.300 0.047 0.000 2.761 41 W HA 0.717 5.371 4.660 -0.010 0.000 0.340 41 W C 0.374 176.926 176.519 0.055 0.000 1.072 41 W CA -0.235 57.135 57.345 0.041 0.000 1.215 41 W CB 2.977 32.444 29.460 0.012 0.000 1.420 41 W HN 0.861 nan 8.180 nan 0.000 0.519 42 G N 0.686 109.686 108.800 0.334 0.000 2.708 42 G HA2 0.606 4.560 3.960 -0.010 0.000 0.289 42 G HA3 0.606 4.560 3.960 -0.010 0.000 0.289 42 G C -2.022 173.008 174.900 0.216 0.000 1.416 42 G CA -0.725 44.514 45.100 0.231 0.000 0.829 42 G HN 0.361 nan 8.290 nan 0.000 0.480 43 E N -0.907 119.382 120.200 0.148 0.000 2.275 43 E HA 0.460 4.804 4.350 -0.010 0.000 0.270 43 E C -1.098 175.544 176.600 0.071 0.000 0.882 43 E CA -0.670 55.797 56.400 0.112 0.000 0.758 43 E CB 1.709 31.460 29.700 0.085 0.000 1.195 43 E HN 0.520 nan 8.360 nan 0.000 0.419 44 C N 3.515 122.842 119.300 0.043 0.000 2.347 44 C HA 0.295 4.749 4.460 -0.010 0.000 0.353 44 C C 0.263 175.230 174.990 -0.038 0.000 1.273 44 C CA -0.551 58.467 59.018 -0.001 0.000 1.861 44 C CB 0.220 27.953 27.740 -0.011 0.000 2.420 44 C HN 0.709 nan 8.230 nan 0.000 0.542 45 E N 2.073 122.223 120.200 -0.084 0.000 1.932 45 E HA 0.571 4.915 4.350 -0.010 0.000 0.259 45 E C -0.135 176.331 176.600 -0.223 0.000 1.099 45 E CA 0.158 56.501 56.400 -0.095 0.000 0.970 45 E CB -0.176 29.505 29.700 -0.031 0.000 1.143 45 E HN 0.843 nan 8.360 nan 0.000 0.441 46 A N 1.903 124.636 122.820 -0.144 0.000 2.586 46 A HA 0.764 5.078 4.320 -0.010 0.000 0.290 46 A C -1.035 176.521 177.584 -0.046 0.000 1.086 46 A CA -0.426 51.547 52.037 -0.108 0.000 0.665 46 A CB 0.688 19.642 19.000 -0.077 0.000 1.279 46 A HN 0.496 nan 8.150 nan 0.000 0.423 47 A N 1.279 124.099 122.820 -0.000 0.000 2.484 47 A HA 0.548 4.862 4.320 -0.010 0.000 0.268 47 A C -1.703 175.782 177.584 -0.165 0.000 1.114 47 A CA -0.752 51.247 52.037 -0.062 0.000 0.780 47 A CB -0.526 18.462 19.000 -0.021 0.000 1.061 47 A HN 0.445 nan 8.150 nan 0.000 0.505 48 P HA -0.163 nan 4.420 nan 0.000 0.215 48 P C 1.609 178.605 177.300 -0.507 0.000 1.157 48 P CA 0.631 63.394 63.100 -0.562 0.000 0.863 48 P CB 0.150 31.121 31.700 -1.215 0.000 0.787 49 L N -0.276 120.666 121.223 -0.469 0.000 2.027 49 L HA -0.002 4.332 4.340 -0.010 0.000 0.206 49 L C -0.873 175.913 176.870 -0.139 0.000 1.074 49 L CA 2.464 57.172 54.840 -0.220 0.000 0.745 49 L CB -2.098 39.948 42.059 -0.022 0.000 0.898 49 L HN -0.012 nan 8.230 nan 0.000 0.433 50 P HA -0.107 nan 4.420 nan 0.000 0.216 50 P C 1.733 178.996 177.300 -0.062 0.000 1.150 50 P CA 1.669 64.732 63.100 -0.063 0.000 0.837 50 P CB 0.007 31.681 31.700 -0.043 0.000 0.786 51 S N -0.648 115.006 115.700 -0.076 0.000 2.355 51 S HA -0.116 4.348 4.470 -0.010 0.000 0.222 51 S C 1.896 176.460 174.600 -0.059 0.000 1.031 51 S CA 1.077 59.250 58.200 -0.046 0.000 0.993 51 S CB -1.115 62.057 63.200 -0.048 0.000 0.859 51 S HN 0.110 nan 8.310 nan 0.000 0.453 52 I N 1.942 122.417 120.570 -0.158 0.000 2.208 52 I HA -0.264 3.900 4.170 -0.010 0.000 0.245 52 I C 2.707 178.757 176.117 -0.112 0.000 1.097 52 I CA 1.176 62.340 61.300 -0.226 0.000 1.363 52 I CB -0.513 37.168 38.000 -0.532 0.000 1.051 52 I HN 0.269 nan 8.210 nan 0.000 0.413 53 A N 0.710 123.471 122.820 -0.099 0.000 1.908 53 A HA -0.226 4.088 4.320 -0.010 0.000 0.218 53 A C 2.547 180.124 177.584 -0.012 0.000 1.181 53 A CA 2.012 54.023 52.037 -0.044 0.000 0.627 53 A CB -0.934 18.043 19.000 -0.039 0.000 0.818 53 A HN 0.453 nan 8.150 nan 0.000 0.445 54 A N -1.567 121.252 122.820 -0.000 0.000 1.940 54 A HA -0.080 4.234 4.320 -0.010 0.000 0.219 54 A C 2.010 179.626 177.584 0.053 0.000 1.176 54 A CA 1.656 53.702 52.037 0.015 0.000 0.631 54 A CB -0.670 18.343 19.000 0.021 0.000 0.814 54 A HN 0.602 nan 8.150 nan 0.000 0.446 55 F N 0.441 120.355 119.950 -0.060 0.000 2.186 55 F HA -0.102 4.420 4.527 -0.009 0.000 0.299 55 F C 2.011 177.796 175.800 -0.025 0.000 1.090 55 F CA 1.969 59.945 58.000 -0.040 0.000 1.307 55 F CB 0.223 39.195 39.000 -0.047 0.000 1.019 55 F HN 0.148 nan 8.300 nan 0.000 0.489 56 V N -2.359 117.548 119.914 -0.010 0.000 3.477 56 V HA 0.234 4.347 4.120 -0.010 0.000 0.297 56 V C 0.824 176.892 176.094 -0.044 0.000 1.433 56 V CA -0.380 61.895 62.300 -0.042 0.000 1.052 56 V CB -1.714 30.174 31.823 0.108 0.000 0.895 56 V HN 0.297 nan 8.190 nan 0.000 0.438 57 C N 0.502 119.774 119.300 -0.046 0.000 2.702 57 C HA 0.482 4.936 4.460 -0.010 0.000 0.411 57 C C -1.639 173.321 174.990 -0.051 0.000 1.286 57 C CA -1.344 57.651 59.018 -0.037 0.000 1.979 57 C CB -0.600 27.116 27.740 -0.040 0.000 2.728 57 C HN 0.400 nan 8.230 nan 0.000 0.652 58 P HA 0.159 nan 4.420 nan 0.000 0.266 58 P C -0.269 176.999 177.300 -0.054 0.000 1.195 58 P CA 0.205 63.282 63.100 -0.038 0.000 0.768 58 P CB 0.461 32.148 31.700 -0.021 0.000 0.838 59 K N 0.788 121.151 120.400 -0.062 0.000 2.319 59 K HA 0.205 4.519 4.320 -0.010 0.000 0.265 59 K C 0.390 176.946 176.600 -0.073 0.000 1.000 59 K CA -0.125 56.110 56.287 -0.087 0.000 0.943 59 K CB 0.237 32.685 32.500 -0.086 0.000 0.950 59 K HN 0.172 nan 8.250 nan 0.000 0.485 60 S N 0.381 116.005 115.700 -0.126 0.000 2.475 60 S HA 0.040 4.504 4.470 -0.010 0.000 0.224 60 S C -0.064 174.568 174.600 0.054 0.000 1.042 60 S CA 0.166 58.336 58.200 -0.050 0.000 0.935 60 S CB -0.419 62.744 63.200 -0.061 0.000 0.801 60 S HN 0.936 nan 8.310 nan 0.000 0.509 61 H N -3.668 115.382 119.070 -0.034 0.000 2.848 61 H HA 0.207 4.760 4.556 -0.004 0.000 0.264 61 H C 1.043 176.345 175.328 -0.043 0.000 1.474 61 H CA -0.214 55.814 56.048 -0.034 0.000 1.149 61 H CB 0.328 30.069 29.762 -0.034 0.000 1.843 61 H HN 0.003 nan 8.280 nan 0.000 0.583 62 G N -0.054 108.820 108.800 0.123 0.000 2.448 62 G HA2 -0.074 3.880 3.960 -0.010 0.000 0.219 62 G HA3 -0.074 3.880 3.960 -0.010 0.000 0.219 62 G C 1.101 175.960 174.900 -0.069 0.000 1.127 62 G CA 1.730 46.849 45.100 0.032 0.000 0.766 62 G HN 0.731 nan 8.290 nan 0.000 0.552 63 V N -3.580 116.287 119.914 -0.079 0.000 3.121 63 V HA 0.481 4.595 4.120 -0.010 0.000 0.344 63 V C 0.348 176.252 176.094 -0.317 0.000 1.390 63 V CA -0.692 61.466 62.300 -0.237 0.000 1.177 63 V CB -0.229 31.417 31.823 -0.295 0.000 1.163 63 V HN 0.136 nan 8.190 nan 0.000 0.484 64 C N 2.388 121.357 119.300 -0.552 0.000 3.465 64 C HA 0.558 5.012 4.460 -0.010 0.000 0.193 64 C C 0.604 175.404 174.990 -0.317 0.000 1.515 64 C CA -0.555 58.169 59.018 -0.489 0.000 1.340 64 C CB -1.066 26.231 27.740 -0.738 0.000 1.928 64 C HN 0.687 nan 8.230 nan 0.000 0.510 65 R N 2.600 122.976 120.500 -0.207 0.000 2.573 65 R HA 0.502 4.836 4.340 -0.010 0.000 0.272 65 R C -2.386 173.836 176.300 -0.130 0.000 1.009 65 R CA -1.586 54.426 56.100 -0.146 0.000 1.059 65 R CB 0.797 31.033 30.300 -0.107 0.000 1.112 65 R HN 0.397 nan 8.270 nan 0.000 0.517 66 P HA -0.066 nan 4.420 nan 0.000 0.269 66 P C 0.867 178.054 177.300 -0.188 0.000 1.209 66 P CA 0.091 63.095 63.100 -0.159 0.000 0.776 66 P CB 0.657 32.238 31.700 -0.198 0.000 0.876 67 V N 2.109 121.927 119.914 -0.161 0.000 2.380 67 V HA -0.256 3.858 4.120 -0.010 0.000 0.251 67 V C 2.830 178.757 176.094 -0.277 0.000 1.063 67 V CA 2.641 64.882 62.300 -0.098 0.000 1.055 67 V CB -1.376 30.530 31.823 0.139 0.000 0.657 67 V HN 0.710 nan 8.190 nan 0.000 0.455 68 S N -0.074 115.129 115.700 -0.828 0.000 2.380 68 S HA -0.316 4.148 4.470 -0.010 0.000 0.229 68 S C 1.745 176.147 174.600 -0.330 0.000 1.043 68 S CA 2.146 59.783 58.200 -0.939 0.000 1.038 68 S CB -0.548 61.986 63.200 -1.111 0.000 0.872 68 S HN 0.671 nan 8.310 nan 0.000 0.456 69 D N 0.471 120.725 120.400 -0.244 0.000 2.228 69 D HA -0.024 4.610 4.640 -0.010 0.000 0.203 69 D C 1.776 178.036 176.300 -0.066 0.000 0.988 69 D CA 1.111 55.036 54.000 -0.124 0.000 0.864 69 D CB -0.303 40.438 40.800 -0.099 0.000 0.928 69 D HN 0.382 nan 8.370 nan 0.000 0.469 70 S N -1.114 114.555 115.700 -0.052 0.000 2.556 70 S HA 0.122 4.586 4.470 -0.010 0.000 0.216 70 S C 1.622 176.229 174.600 0.013 0.000 0.970 70 S CA -0.254 57.944 58.200 -0.004 0.000 0.912 70 S CB 1.106 64.318 63.200 0.021 0.000 0.790 70 S HN 0.052 nan 8.310 nan 0.000 0.504 71 V N 0.307 120.229 119.914 0.014 0.000 3.054 71 V HA 0.289 4.403 4.120 -0.010 0.000 0.227 71 V C 0.535 176.659 176.094 0.050 0.000 1.252 71 V CA 0.025 62.362 62.300 0.062 0.000 1.279 71 V CB -0.218 31.709 31.823 0.174 0.000 1.118 71 V HN 0.284 nan 8.190 nan 0.000 0.504 72 L N 2.069 123.318 121.223 0.044 0.000 2.559 72 L HA 0.360 4.694 4.340 -0.010 0.000 0.274 72 L C 1.424 178.300 176.870 0.010 0.000 1.205 72 L CA 1.397 56.259 54.840 0.038 0.000 0.907 72 L CB 0.062 42.135 42.059 0.023 0.000 1.153 72 L HN 0.633 nan 8.230 nan 0.000 0.490 73 G N 1.712 110.519 108.800 0.011 0.000 2.199 73 G HA2 -0.214 3.740 3.960 -0.010 0.000 0.254 73 G HA3 -0.214 3.740 3.960 -0.010 0.000 0.254 73 G C 0.328 175.225 174.900 -0.005 0.000 0.982 73 G CA -0.457 44.643 45.100 0.000 0.000 0.632 73 G HN 0.532 nan 8.290 nan 0.000 0.529 74 Q N 0.759 120.557 119.800 -0.004 0.000 2.352 74 Q HA 0.312 4.646 4.340 -0.010 0.000 0.260 74 Q C 0.907 176.894 176.000 -0.022 0.000 0.976 74 Q CA 0.005 55.800 55.803 -0.013 0.000 0.881 74 Q CB 0.592 29.324 28.738 -0.011 0.000 1.235 74 Q HN 0.540 nan 8.270 nan 0.000 0.419 75 R N 1.614 122.097 120.500 -0.028 0.000 2.491 75 R HA 0.222 4.556 4.340 -0.010 0.000 0.283 75 R C -0.142 176.126 176.300 -0.054 0.000 1.072 75 R CA -0.340 55.738 56.100 -0.037 0.000 1.048 75 R CB 0.298 30.576 30.300 -0.035 0.000 0.983 75 R HN 0.260 nan 8.270 nan 0.000 0.450 76 L N 3.318 124.503 121.223 -0.063 0.000 2.480 76 L HA 0.238 4.572 4.340 -0.010 0.000 0.253 76 L C -0.595 176.215 176.870 -0.099 0.000 1.324 76 L CA 0.166 54.951 54.840 -0.091 0.000 0.916 76 L CB 1.055 43.057 42.059 -0.094 0.000 1.160 76 L HN 0.550 nan 8.230 nan 0.000 0.503 77 D N 1.929 122.274 120.400 -0.092 0.000 2.349 77 D HA 0.442 5.075 4.640 -0.010 0.000 0.214 77 D C 0.745 176.988 176.300 -0.095 0.000 1.063 77 D CA 0.941 54.890 54.000 -0.085 0.000 0.847 77 D CB 1.139 41.901 40.800 -0.064 0.000 0.933 77 D HN 0.583 nan 8.370 nan 0.000 0.513 78 G N 0.171 108.898 108.800 -0.120 0.000 2.321 78 G HA2 0.088 4.042 3.960 -0.010 0.000 0.298 78 G HA3 0.088 4.042 3.960 -0.010 0.000 0.298 78 G C -2.438 172.353 174.900 -0.181 0.000 1.385 78 G CA -0.807 44.218 45.100 -0.126 0.000 0.856 78 G HN -0.337 nan 8.290 nan 0.000 0.584 79 P HA -0.061 nan 4.420 nan 0.000 0.217 79 P C 1.137 178.309 177.300 -0.215 0.000 1.151 79 P CA 1.611 64.537 63.100 -0.291 0.000 0.849 79 P CB 0.173 31.845 31.700 -0.046 0.000 0.787 80 D N -0.920 119.417 120.400 -0.105 0.000 2.182 80 D HA -0.155 4.478 4.640 -0.010 0.000 0.201 80 D C 1.498 177.744 176.300 -0.090 0.000 0.986 80 D CA 1.028 54.987 54.000 -0.069 0.000 0.847 80 D CB -0.730 40.043 40.800 -0.045 0.000 0.942 80 D HN 0.227 nan 8.370 nan 0.000 0.467 81 D N -0.037 120.290 120.400 -0.122 0.000 2.219 81 D HA -0.049 4.585 4.640 -0.010 0.000 0.205 81 D C 2.263 178.479 176.300 -0.141 0.000 0.970 81 D CA 0.230 54.161 54.000 -0.115 0.000 0.851 81 D CB 0.106 40.837 40.800 -0.115 0.000 0.943 81 D HN 0.312 nan 8.370 nan 0.000 0.488 82 I N 1.415 121.844 120.570 -0.234 0.000 2.142 82 I HA -0.255 3.908 4.170 -0.010 0.000 0.240 82 I C 2.643 178.698 176.117 -0.104 0.000 1.078 82 I CA 1.005 62.145 61.300 -0.267 0.000 1.343 82 I CB -0.338 37.285 38.000 -0.629 0.000 1.046 82 I HN -0.090 nan 8.210 nan 0.000 0.405 83 A N 0.826 123.611 122.820 -0.057 0.000 1.917 83 A HA -0.284 4.030 4.320 -0.010 0.000 0.219 83 A C 2.466 180.051 177.584 0.002 0.000 1.182 83 A CA 2.076 54.121 52.037 0.014 0.000 0.633 83 A CB -0.767 18.250 19.000 0.027 0.000 0.819 83 A HN 0.368 nan 8.150 nan 0.000 0.448 84 R N -0.467 120.019 120.500 -0.024 0.000 2.073 84 R HA -0.087 4.247 4.340 -0.010 0.000 0.234 84 R C 2.031 178.326 176.300 -0.008 0.000 1.134 84 R CA 1.808 57.896 56.100 -0.020 0.000 0.952 84 R CB -0.386 29.893 30.300 -0.035 0.000 0.850 84 R HN 0.568 nan 8.270 nan 0.000 0.433 85 I N 0.618 121.177 120.570 -0.017 0.000 2.179 85 I HA -0.242 3.921 4.170 -0.010 0.000 0.242 85 I C 2.586 178.722 176.117 0.031 0.000 1.088 85 I CA 1.264 62.565 61.300 0.001 0.000 1.357 85 I CB -0.378 37.613 38.000 -0.016 0.000 1.051 85 I HN 0.295 nan 8.210 nan 0.000 0.409 86 A N 0.782 123.625 122.820 0.038 0.000 1.908 86 A HA -0.212 4.102 4.320 -0.010 0.000 0.218 86 A C 2.542 180.173 177.584 0.078 0.000 1.181 86 A CA 1.994 54.073 52.037 0.071 0.000 0.627 86 A CB -0.908 18.145 19.000 0.089 0.000 0.818 86 A HN 0.442 nan 8.150 nan 0.000 0.445 87 A N -0.807 122.052 122.820 0.064 0.000 1.933 87 A HA -0.040 4.274 4.320 -0.010 0.000 0.218 87 A C 2.112 179.752 177.584 0.094 0.000 1.175 87 A CA 1.748 53.828 52.037 0.072 0.000 0.628 87 A CB -0.562 18.464 19.000 0.043 0.000 0.814 87 A HN 0.555 nan 8.150 nan 0.000 0.444 88 L N -0.137 121.129 121.223 0.072 0.000 2.017 88 L HA -0.115 4.219 4.340 -0.010 0.000 0.208 88 L C 2.496 179.437 176.870 0.117 0.000 1.073 88 L CA 1.832 56.726 54.840 0.091 0.000 0.745 88 L CB -0.587 41.501 42.059 0.049 0.000 0.894 88 L HN 0.180 nan 8.230 nan 0.000 0.432 89 V N -0.076 119.891 119.914 0.087 0.000 2.287 89 V HA -0.266 3.848 4.120 -0.010 0.000 0.248 89 V C 2.616 178.761 176.094 0.085 0.000 1.053 89 V CA 1.857 64.203 62.300 0.077 0.000 1.027 89 V CB -1.694 30.178 31.823 0.082 0.000 0.646 89 V HN 0.631 nan 8.190 nan 0.000 0.447 90 G N -1.710 107.154 108.800 0.108 0.000 2.469 90 G HA2 -0.348 3.606 3.960 -0.010 0.000 0.220 90 G HA3 -0.348 3.606 3.960 -0.010 0.000 0.220 90 G C 1.533 176.509 174.900 0.127 0.000 1.136 90 G CA 1.443 46.612 45.100 0.115 0.000 0.759 90 G HN 0.592 nan 8.290 nan 0.000 0.562 91 Y N 1.405 121.724 120.300 0.030 0.000 2.177 91 Y HA 0.083 4.629 4.550 -0.007 0.000 0.291 91 Y C 2.620 178.529 175.900 0.014 0.000 1.117 91 Y CA 1.494 59.609 58.100 0.025 0.000 1.114 91 Y CB -0.089 38.384 38.460 0.022 0.000 1.017 91 Y HN 0.099 nan 8.280 nan 0.000 0.505 92 N N -0.401 118.342 118.700 0.071 0.000 2.309 92 N HA -0.089 4.645 4.740 -0.010 0.000 0.182 92 N C 0.870 176.316 175.510 -0.108 0.000 1.018 92 N CA 1.463 54.493 53.050 -0.033 0.000 0.876 92 N CB -0.118 38.400 38.487 0.052 0.000 0.972 92 N HN 0.188 nan 8.380 nan 0.000 0.434 93 S N 0.125 115.783 115.700 -0.069 0.000 2.664 93 S HA 0.223 4.687 4.470 -0.010 0.000 0.245 93 S C 1.309 175.868 174.600 -0.069 0.000 1.019 93 S CA -0.375 57.778 58.200 -0.079 0.000 0.996 93 S CB 0.410 63.588 63.200 -0.038 0.000 0.878 93 S HN 0.263 nan 8.310 nan 0.000 0.493 94 M N 1.732 121.279 119.600 -0.088 0.000 2.108 94 M HA -0.193 4.281 4.480 -0.010 0.000 0.257 94 M C 0.307 176.584 176.300 -0.038 0.000 1.071 94 M CA 1.860 57.127 55.300 -0.054 0.000 1.093 94 M CB -0.094 32.452 32.600 -0.089 0.000 1.345 94 M HN 0.060 nan 8.290 nan 0.000 0.403 95 D N 0.651 121.017 120.400 -0.057 0.000 2.328 95 D HA 0.189 4.823 4.640 -0.010 0.000 0.226 95 D C -0.090 176.182 176.300 -0.047 0.000 1.066 95 D CA 0.288 54.275 54.000 -0.022 0.000 0.861 95 D CB -0.057 40.771 40.800 0.046 0.000 0.912 95 D HN 0.333 nan 8.370 nan 0.000 0.521 96 L N 1.718 122.901 121.223 -0.068 0.000 2.287 96 L HA 0.109 4.442 4.340 -0.010 0.000 0.280 96 L C 1.021 177.852 176.870 -0.064 0.000 1.055 96 L CA -0.409 54.390 54.840 -0.068 0.000 0.863 96 L CB 0.933 42.947 42.059 -0.075 0.000 1.245 96 L HN -0.100 nan 8.230 nan 0.000 0.432 97 L N 3.625 124.804 121.223 -0.074 0.000 2.042 97 L HA -0.215 4.119 4.340 -0.010 0.000 0.210 97 L C 2.178 178.941 176.870 -0.177 0.000 1.076 97 L CA 1.904 56.675 54.840 -0.115 0.000 0.749 97 L CB -0.385 41.606 42.059 -0.112 0.000 0.893 97 L HN 0.748 nan 8.230 nan 0.000 0.432 98 Q N -0.486 119.229 119.800 -0.141 0.000 2.364 98 Q HA -0.073 4.260 4.340 -0.010 0.000 0.209 98 Q C 2.083 178.033 176.000 -0.084 0.000 0.977 98 Q CA 1.270 56.986 55.803 -0.146 0.000 0.885 98 Q CB -0.304 28.388 28.738 -0.077 0.000 0.941 98 Q HN 0.610 nan 8.270 nan 0.000 0.464 99 A N 1.110 123.901 122.820 -0.048 0.000 1.903 99 A HA -0.180 4.134 4.320 -0.010 0.000 0.219 99 A C -0.391 177.232 177.584 0.065 0.000 1.191 99 A CA 1.698 53.745 52.037 0.016 0.000 0.638 99 A CB -1.783 17.226 19.000 0.014 0.000 0.823 99 A HN 0.441 nan 8.150 nan 0.000 0.451 100 P HA -0.145 nan 4.420 nan 0.000 0.218 100 P C 1.084 178.526 177.300 0.236 0.000 1.148 100 P CA 1.516 64.706 63.100 0.150 0.000 0.822 100 P CB -0.292 31.516 31.700 0.180 0.000 0.784 101 H N -2.167 116.928 119.070 0.041 0.000 2.363 101 H HA -0.035 4.516 4.556 -0.009 0.000 0.301 101 H C 1.996 177.346 175.328 0.036 0.000 1.074 101 H CA 1.025 57.095 56.048 0.037 0.000 1.354 101 H CB -0.147 29.616 29.762 0.002 0.000 1.397 101 H HN 0.016 nan 8.280 nan 0.000 0.516 102 M N 0.903 120.601 119.600 0.163 0.000 2.086 102 M HA -0.122 4.352 4.480 -0.010 0.000 0.261 102 M C 2.160 178.526 176.300 0.110 0.000 1.067 102 M CA 1.153 56.516 55.300 0.104 0.000 1.116 102 M CB -0.382 32.291 32.600 0.122 0.000 1.348 102 M HN 0.218 nan 8.290 nan 0.000 0.407 103 L N -0.379 120.925 121.223 0.136 0.000 2.042 103 L HA -0.169 4.164 4.340 -0.010 0.000 0.210 103 L C 2.164 179.112 176.870 0.130 0.000 1.076 103 L CA 2.062 56.983 54.840 0.135 0.000 0.749 103 L CB -1.190 40.952 42.059 0.138 0.000 0.893 103 L HN 0.384 nan 8.230 nan 0.000 0.432 104 S N -0.024 115.758 115.700 0.138 0.000 2.368 104 S HA -0.222 4.241 4.470 -0.010 0.000 0.226 104 S C 1.895 176.569 174.600 0.124 0.000 1.044 104 S CA 1.503 59.785 58.200 0.135 0.000 1.062 104 S CB -1.281 61.986 63.200 0.113 0.000 0.931 104 S HN 0.728 nan 8.310 nan 0.000 0.440 105 G N 1.003 109.858 108.800 0.093 0.000 2.408 105 G HA2 -0.113 3.841 3.960 -0.010 0.000 0.217 105 G HA3 -0.113 3.841 3.960 -0.010 0.000 0.217 105 G C 1.363 176.313 174.900 0.084 0.000 1.150 105 G CA 0.669 45.822 45.100 0.088 0.000 0.776 105 G HN 0.486 nan 8.290 nan 0.000 0.542 106 I N 0.162 120.767 120.570 0.059 0.000 2.179 106 I HA -0.130 4.034 4.170 -0.010 0.000 0.242 106 I C 2.754 178.916 176.117 0.075 0.000 1.088 106 I CA 1.251 62.576 61.300 0.043 0.000 1.357 106 I CB -0.138 37.894 38.000 0.054 0.000 1.051 106 I HN 0.141 nan 8.210 nan 0.000 0.409 107 E N 1.529 121.799 120.200 0.116 0.000 2.051 107 E HA -0.257 4.087 4.350 -0.010 0.000 0.192 107 E C 2.281 179.042 176.600 0.268 0.000 0.991 107 E CA 1.981 58.472 56.400 0.152 0.000 0.799 107 E CB -0.178 29.643 29.700 0.202 0.000 0.748 107 E HN 0.565 nan 8.360 nan 0.000 0.449 108 M N -0.876 118.899 119.600 0.292 0.000 2.213 108 M HA 0.010 4.484 4.480 -0.010 0.000 0.263 108 M C 2.213 178.681 176.300 0.280 0.000 1.062 108 M CA 1.934 57.445 55.300 0.352 0.000 1.105 108 M CB -0.335 32.408 32.600 0.239 0.000 1.385 108 M HN 0.004 nan 8.290 nan 0.000 0.417 109 A N 1.566 124.492 122.820 0.177 0.000 1.972 109 A HA 0.012 4.326 4.320 -0.010 0.000 0.219 109 A C 2.183 179.809 177.584 0.070 0.000 1.169 109 A CA 1.320 53.430 52.037 0.121 0.000 0.635 109 A CB -0.899 18.131 19.000 0.049 0.000 0.810 109 A HN 0.630 nan 8.150 nan 0.000 0.446 110 L N -2.610 118.626 121.223 0.022 0.000 2.056 110 L HA -0.202 4.132 4.340 -0.010 0.000 0.207 110 L C 2.602 179.391 176.870 -0.135 0.000 1.078 110 L CA 1.324 56.099 54.840 -0.108 0.000 0.749 110 L CB -0.684 41.239 42.059 -0.228 0.000 0.901 110 L HN 0.598 nan 8.230 nan 0.000 0.433 111 W N 0.766 122.081 121.300 0.026 0.000 2.358 111 W HA -0.231 4.423 4.660 -0.011 0.000 0.303 111 W C 2.396 178.927 176.519 0.019 0.000 1.208 111 W CA 1.211 58.568 57.345 0.020 0.000 1.274 111 W CB -0.431 29.051 29.460 0.037 0.000 1.138 111 W HN 0.213 nan 8.180 nan 0.000 0.515 112 D N 0.318 120.876 120.400 0.263 0.000 2.092 112 D HA -0.216 4.418 4.640 -0.010 0.000 0.193 112 D C 2.082 178.452 176.300 0.118 0.000 0.994 112 D CA 1.511 55.620 54.000 0.181 0.000 0.828 112 D CB -0.455 40.462 40.800 0.195 0.000 0.963 112 D HN 0.094 nan 8.370 nan 0.000 0.450 113 L N -0.145 121.124 121.223 0.076 0.000 1.989 113 L HA -0.153 4.181 4.340 -0.010 0.000 0.211 113 L C 2.448 179.320 176.870 0.003 0.000 1.071 113 L CA 1.144 56.006 54.840 0.037 0.000 0.749 113 L CB -0.240 41.817 42.059 -0.003 0.000 0.890 113 L HN 0.155 nan 8.230 nan 0.000 0.431 114 L N -0.658 120.545 121.223 -0.033 0.000 2.083 114 L HA -0.148 4.186 4.340 -0.010 0.000 0.209 114 L C 2.606 179.465 176.870 -0.019 0.000 1.083 114 L CA 1.226 56.027 54.840 -0.065 0.000 0.752 114 L CB -1.218 40.769 42.059 -0.119 0.000 0.899 114 L HN 0.436 nan 8.230 nan 0.000 0.433 115 G N -0.164 108.659 108.800 0.038 0.000 2.418 115 G HA2 -0.239 3.715 3.960 -0.010 0.000 0.217 115 G HA3 -0.239 3.715 3.960 -0.010 0.000 0.217 115 G C 1.732 176.638 174.900 0.010 0.000 1.158 115 G CA 0.472 45.587 45.100 0.024 0.000 0.771 115 G HN 0.275 nan 8.290 nan 0.000 0.545 116 R N -0.292 120.231 120.500 0.038 0.000 2.081 116 R HA 0.031 4.365 4.340 -0.010 0.000 0.235 116 R C 2.646 178.976 176.300 0.051 0.000 1.131 116 R CA 1.265 57.397 56.100 0.053 0.000 0.960 116 R CB -0.286 30.067 30.300 0.089 0.000 0.856 116 R HN 0.293 nan 8.270 nan 0.000 0.436 117 R N 0.926 121.438 120.500 0.020 0.000 2.081 117 R HA -0.080 4.254 4.340 -0.010 0.000 0.235 117 R C 1.604 177.879 176.300 -0.042 0.000 1.131 117 R CA 1.323 57.400 56.100 -0.039 0.000 0.960 117 R CB -0.112 30.029 30.300 -0.266 0.000 0.856 117 R HN 0.189 nan 8.270 nan 0.000 0.436 118 L N 0.773 121.968 121.223 -0.048 0.000 2.591 118 L HA 0.141 4.475 4.340 -0.010 0.000 0.228 118 L C 0.335 177.185 176.870 -0.034 0.000 1.133 118 L CA -0.035 54.779 54.840 -0.044 0.000 0.880 118 L CB 0.319 42.347 42.059 -0.052 0.000 1.033 118 L HN 0.121 nan 8.230 nan 0.000 0.450 119 S N 0.467 116.154 115.700 -0.020 0.000 3.559 119 S HA -0.178 4.286 4.470 -0.010 0.000 0.369 119 S C 0.243 174.808 174.600 -0.059 0.000 0.987 119 S CA 0.539 58.725 58.200 -0.024 0.000 1.187 119 S CB -0.970 62.222 63.200 -0.013 0.000 0.914 119 S HN 0.574 nan 8.310 nan 0.000 0.480 120 A N 1.200 123.970 122.820 -0.083 0.000 2.414 120 A HA 0.820 5.134 4.320 -0.010 0.000 0.306 120 A C -2.757 174.696 177.584 -0.219 0.000 1.054 120 A CA -1.955 49.983 52.037 -0.164 0.000 0.724 120 A CB 1.397 20.305 19.000 -0.153 0.000 1.267 120 A HN 0.144 nan 8.150 nan 0.000 0.418 121 P HA 0.215 nan 4.420 nan 0.000 0.271 121 P C 0.905 177.916 177.300 -0.481 0.000 1.218 121 P CA 0.458 63.249 63.100 -0.514 0.000 0.780 121 P CB 1.083 32.176 31.700 -1.011 0.000 0.901 122 A N 4.345 127.039 122.820 -0.210 0.000 1.940 122 A HA -0.171 4.143 4.320 -0.010 0.000 0.219 122 A C 2.016 179.526 177.584 -0.123 0.000 1.176 122 A CA 1.622 53.627 52.037 -0.054 0.000 0.631 122 A CB -1.730 17.299 19.000 0.048 0.000 0.814 122 A HN 0.819 nan 8.150 nan 0.000 0.446 123 W N -0.980 120.310 121.300 -0.016 0.000 2.374 123 W HA 0.002 4.656 4.660 -0.010 0.000 0.288 123 W C 1.957 178.501 176.519 0.043 0.000 1.218 123 W CA 1.036 58.396 57.345 0.025 0.000 1.245 123 W CB -1.136 28.367 29.460 0.072 0.000 1.126 123 W HN 0.388 nan 8.180 nan 0.000 0.545 124 A N 1.948 124.526 122.820 -0.404 0.000 1.898 124 A HA -0.070 4.244 4.320 -0.010 0.000 0.216 124 A C 2.298 179.827 177.584 -0.092 0.000 1.181 124 A CA 1.636 53.503 52.037 -0.283 0.000 0.620 124 A CB -1.066 17.547 19.000 -0.646 0.000 0.819 124 A HN 0.318 nan 8.150 nan 0.000 0.442 125 L N -0.608 120.567 121.223 -0.080 0.000 2.131 125 L HA -0.118 4.216 4.340 -0.010 0.000 0.210 125 L C 2.293 179.228 176.870 0.108 0.000 1.092 125 L CA 0.728 55.628 54.840 0.100 0.000 0.759 125 L CB -0.437 41.797 42.059 0.292 0.000 0.903 125 L HN 0.355 nan 8.230 nan 0.000 0.435 126 L N -0.487 120.665 121.223 -0.118 0.000 2.376 126 L HA -0.029 4.305 4.340 -0.010 0.000 0.219 126 L C 1.465 178.194 176.870 -0.236 0.000 1.133 126 L CA 0.908 55.577 54.840 -0.285 0.000 0.816 126 L CB -0.302 41.517 42.059 -0.400 0.000 0.933 126 L HN 0.567 nan 8.230 nan 0.000 0.449 127 G N -2.240 106.486 108.800 -0.123 0.000 2.175 127 G HA2 -0.240 3.714 3.960 -0.010 0.000 0.182 127 G HA3 -0.240 3.714 3.960 -0.010 0.000 0.182 127 G C -0.150 174.709 174.900 -0.067 0.000 1.003 127 G CA -0.676 44.356 45.100 -0.113 0.000 0.666 127 G HN 0.095 nan 8.290 nan 0.000 0.506 128 Y N 1.240 121.630 120.300 0.150 0.000 2.304 128 Y HA 0.550 5.094 4.550 -0.010 0.000 0.327 128 Y C 1.732 177.802 175.900 0.284 0.000 1.209 128 Y CA 0.209 58.422 58.100 0.189 0.000 1.299 128 Y CB 1.732 40.301 38.460 0.182 0.000 1.249 128 Y HN 0.032 nan 8.280 nan 0.000 0.519 129 S N 0.692 116.611 115.700 0.366 0.000 2.503 129 S HA 0.439 4.903 4.470 -0.010 0.000 0.217 129 S C 0.344 175.088 174.600 0.239 0.000 0.999 129 S CA 0.435 58.800 58.200 0.275 0.000 0.914 129 S CB 0.132 63.430 63.200 0.164 0.000 0.782 129 S HN 0.666 nan 8.310 nan 0.000 0.520 130 A N 0.689 123.477 122.820 -0.054 0.000 2.606 130 A HA 0.725 5.039 4.320 -0.010 0.000 0.293 130 A C -0.826 175.964 177.584 -1.324 0.000 1.082 130 A CA -0.549 51.121 52.037 -0.613 0.000 0.685 130 A CB 1.404 20.034 19.000 -0.617 0.000 1.284 130 A HN 0.022 nan 8.150 nan 0.000 0.408 131 S N 1.034 115.758 115.700 -1.627 0.000 2.520 131 S HA 0.505 4.969 4.470 -0.010 0.000 0.324 131 S C -0.675 173.405 174.600 -0.867 0.000 1.069 131 S CA -0.563 56.778 58.200 -1.432 0.000 1.121 131 S CB -0.195 62.028 63.200 -1.628 0.000 0.971 131 S HN 0.627 nan 8.310 nan 0.000 0.463 132 H N 2.398 121.154 119.070 -0.523 0.000 2.505 132 H HA 0.326 4.876 4.556 -0.010 0.000 0.351 132 H C 1.074 176.226 175.328 -0.293 0.000 1.151 132 H CA -0.104 55.740 56.048 -0.341 0.000 1.339 132 H CB 0.928 30.516 29.762 -0.290 0.000 1.483 132 H HN 0.783 nan 8.280 nan 0.000 0.558 133 G N 2.201 110.963 108.800 -0.063 0.000 2.340 133 G HA2 0.108 4.062 3.960 -0.010 0.000 0.245 133 G HA3 0.108 4.062 3.960 -0.010 0.000 0.245 133 G C -0.061 174.796 174.900 -0.071 0.000 1.294 133 G CA -0.415 44.637 45.100 -0.080 0.000 0.896 133 G HN 0.351 nan 8.290 nan 0.000 0.522 134 K N 1.375 121.729 120.400 -0.077 0.000 2.259 134 K HA 0.357 4.671 4.320 -0.010 0.000 0.252 134 K C -0.339 176.271 176.600 0.016 0.000 0.936 134 K CA -1.269 55.005 56.287 -0.022 0.000 0.810 134 K CB 2.503 34.976 32.500 -0.045 0.000 1.143 134 K HN 0.508 nan 8.250 nan 0.000 0.427 135 R N 3.373 123.914 120.500 0.069 0.000 2.196 135 R HA 0.214 4.547 4.340 -0.010 0.000 0.340 135 R C -2.331 174.043 176.300 0.122 0.000 1.043 135 R CA -1.575 54.568 56.100 0.071 0.000 0.883 135 R CB 0.328 30.677 30.300 0.082 0.000 1.078 135 R HN 0.303 nan 8.270 nan 0.000 0.462 136 P HA 0.089 nan 4.420 nan 0.000 0.281 136 P C -1.394 176.054 177.300 0.248 0.000 1.252 136 P CA -0.204 62.970 63.100 0.123 0.000 0.778 136 P CB 0.376 32.090 31.700 0.024 0.000 0.895 137 Y N 1.188 121.584 120.300 0.159 0.000 2.334 137 Y HA 0.676 5.219 4.550 -0.010 0.000 0.328 137 Y C -0.110 175.708 175.900 -0.137 0.000 1.130 137 Y CA -2.050 56.067 58.100 0.028 0.000 1.163 137 Y CB 0.526 38.951 38.460 -0.060 0.000 1.207 137 Y HN 0.478 nan 8.280 nan 0.000 0.471 138 A N 3.127 125.722 122.820 -0.374 0.000 2.451 138 A HA 0.384 4.698 4.320 -0.010 0.000 0.266 138 A C 0.121 177.505 177.584 -0.334 0.000 1.119 138 A CA -0.238 51.274 52.037 -0.876 0.000 0.786 138 A CB -0.341 17.725 19.000 -1.557 0.000 1.061 138 A HN 0.763 nan 8.150 nan 0.000 0.503 139 S N 2.918 118.485 115.700 -0.221 0.000 2.422 139 S HA 0.689 5.153 4.470 -0.010 0.000 0.308 139 S C -0.482 174.116 174.600 -0.003 0.000 1.097 139 S CA -0.447 57.761 58.200 0.014 0.000 1.099 139 S CB -0.346 62.962 63.200 0.179 0.000 0.976 139 S HN 0.578 nan 8.310 nan 0.000 0.471 140 L N 4.024 125.212 121.223 -0.058 0.000 2.359 140 L HA 0.628 4.962 4.340 -0.010 0.000 0.256 140 L C -0.916 176.032 176.870 0.130 0.000 1.026 140 L CA -1.058 53.739 54.840 -0.071 0.000 0.828 140 L CB 1.745 43.531 42.059 -0.454 0.000 1.406 140 L HN 0.431 nan 8.230 nan 0.000 0.413 141 L N 0.651 122.031 121.223 0.262 0.000 2.325 141 L HA 0.409 4.743 4.340 -0.010 0.000 0.279 141 L C -0.602 176.506 176.870 0.395 0.000 1.054 141 L CA -0.550 54.482 54.840 0.320 0.000 0.804 141 L CB 0.927 43.171 42.059 0.309 0.000 1.200 141 L HN 0.292 nan 8.230 nan 0.000 0.436 142 F N 1.188 121.381 119.950 0.405 0.000 2.623 142 F HA 0.073 4.594 4.527 -0.010 0.000 0.383 142 F C 1.422 177.300 175.800 0.129 0.000 1.077 142 F CA 0.483 58.604 58.000 0.201 0.000 1.268 142 F CB 0.162 39.213 39.000 0.084 0.000 1.053 142 F HN 0.491 nan 8.300 nan 0.000 0.571 143 G N 2.444 111.392 108.800 0.247 0.000 2.636 143 G HA2 0.017 3.971 3.960 -0.010 0.000 0.246 143 G HA3 0.017 3.971 3.960 -0.010 0.000 0.246 143 G C 0.460 175.437 174.900 0.128 0.000 1.216 143 G CA -0.591 44.603 45.100 0.156 0.000 0.854 143 G HN 0.653 nan 8.290 nan 0.000 0.572 144 D N -0.927 119.525 120.400 0.088 0.000 2.310 144 D HA 0.024 4.658 4.640 -0.010 0.000 0.212 144 D C 1.662 177.979 176.300 0.028 0.000 0.965 144 D CA 1.456 55.490 54.000 0.057 0.000 0.879 144 D CB 0.126 40.955 40.800 0.049 0.000 0.921 144 D HN 0.516 nan 8.370 nan 0.000 0.510 145 T N -4.145 110.425 114.554 0.026 0.000 2.906 145 T HA 0.413 4.757 4.350 -0.010 0.000 0.295 145 T C -2.372 172.327 174.700 -0.001 0.000 1.075 145 T CA -1.944 60.159 62.100 0.005 0.000 1.005 145 T CB 2.635 71.507 68.868 0.006 0.000 1.136 145 T HN -0.387 nan 8.240 nan 0.000 0.498 146 P HA -0.113 nan 4.420 nan 0.000 0.216 146 P C 1.629 178.912 177.300 -0.027 0.000 1.150 146 P CA 0.961 64.042 63.100 -0.031 0.000 0.837 146 P CB 0.156 31.834 31.700 -0.036 0.000 0.786 147 Q N 0.398 120.191 119.800 -0.013 0.000 2.084 147 Q HA -0.194 4.140 4.340 -0.010 0.000 0.202 147 Q C 1.983 177.984 176.000 0.002 0.000 0.978 147 Q CA 1.744 57.544 55.803 -0.006 0.000 0.844 147 Q CB -0.755 27.984 28.738 0.001 0.000 0.898 147 Q HN 0.275 nan 8.270 nan 0.000 0.426 148 E N -1.008 119.198 120.200 0.011 0.000 2.058 148 E HA -0.189 4.155 4.350 -0.010 0.000 0.194 148 E C 1.947 178.560 176.600 0.023 0.000 0.997 148 E CA 1.683 58.101 56.400 0.030 0.000 0.801 148 E CB -0.131 29.596 29.700 0.045 0.000 0.746 148 E HN 0.383 nan 8.360 nan 0.000 0.450 149 T N 1.817 116.353 114.554 -0.031 0.000 2.684 149 T HA -0.165 4.179 4.350 -0.010 0.000 0.267 149 T C 1.922 176.513 174.700 -0.181 0.000 1.036 149 T CA 0.955 62.935 62.100 -0.200 0.000 1.148 149 T CB -0.320 68.378 68.868 -0.283 0.000 0.863 149 T HN 0.146 nan 8.240 nan 0.000 0.436 150 L N 1.018 122.186 121.223 -0.093 0.000 2.013 150 L HA -0.180 4.154 4.340 -0.010 0.000 0.212 150 L C 2.674 179.562 176.870 0.030 0.000 1.073 150 L CA 1.702 56.523 54.840 -0.031 0.000 0.753 150 L CB -0.286 41.762 42.059 -0.017 0.000 0.890 150 L HN 0.141 nan 8.230 nan 0.000 0.432 151 E N 0.164 120.386 120.200 0.036 0.000 2.077 151 E HA -0.230 4.114 4.350 -0.010 0.000 0.193 151 E C 2.260 178.916 176.600 0.093 0.000 0.989 151 E CA 1.275 57.709 56.400 0.056 0.000 0.800 151 E CB -0.238 29.490 29.700 0.046 0.000 0.746 151 E HN 0.571 nan 8.360 nan 0.000 0.452 152 R N 0.494 121.075 120.500 0.135 0.000 2.091 152 R HA -0.090 4.243 4.340 -0.010 0.000 0.238 152 R C 2.358 178.804 176.300 0.244 0.000 1.136 152 R CA 1.431 57.655 56.100 0.208 0.000 0.959 152 R CB -0.366 30.145 30.300 0.352 0.000 0.856 152 R HN 0.122 nan 8.270 nan 0.000 0.437 153 A N 1.167 124.195 122.820 0.346 0.000 1.898 153 A HA -0.165 4.149 4.320 -0.010 0.000 0.216 153 A C 2.145 179.815 177.584 0.143 0.000 1.181 153 A CA 1.227 53.442 52.037 0.296 0.000 0.620 153 A CB -0.473 18.721 19.000 0.324 0.000 0.819 153 A HN 0.251 nan 8.150 nan 0.000 0.442 154 R N -0.154 120.413 120.500 0.111 0.000 2.083 154 R HA -0.144 4.190 4.340 -0.010 0.000 0.237 154 R C 2.262 178.610 176.300 0.079 0.000 1.137 154 R CA 1.680 57.826 56.100 0.077 0.000 0.951 154 R CB -0.469 29.866 30.300 0.058 0.000 0.851 154 R HN 0.407 nan 8.270 nan 0.000 0.434 155 A N 0.764 123.635 122.820 0.085 0.000 1.902 155 A HA -0.083 4.230 4.320 -0.010 0.000 0.217 155 A C 2.397 180.049 177.584 0.114 0.000 1.181 155 A CA 1.672 53.759 52.037 0.083 0.000 0.623 155 A CB -0.775 18.270 19.000 0.075 0.000 0.818 155 A HN 0.581 nan 8.150 nan 0.000 0.443 156 A N -0.224 122.668 122.820 0.120 0.000 1.883 156 A HA -0.206 4.108 4.320 -0.010 0.000 0.217 156 A C 2.269 180.012 177.584 0.265 0.000 1.186 156 A CA 1.849 54.006 52.037 0.200 0.000 0.624 156 A CB -0.563 18.425 19.000 -0.019 0.000 0.822 156 A HN 0.562 nan 8.150 nan 0.000 0.444 157 R N -0.429 120.161 120.500 0.150 0.000 2.083 157 R HA -0.153 4.181 4.340 -0.010 0.000 0.237 157 R C 2.347 178.692 176.300 0.075 0.000 1.137 157 R CA 1.819 57.985 56.100 0.110 0.000 0.951 157 R CB -0.248 30.097 30.300 0.075 0.000 0.851 157 R HN 0.529 nan 8.270 nan 0.000 0.434 158 R N -0.018 120.522 120.500 0.067 0.000 2.148 158 R HA -0.067 4.267 4.340 -0.010 0.000 0.227 158 R C 1.367 177.678 176.300 0.019 0.000 1.103 158 R CA 1.271 57.392 56.100 0.036 0.000 0.983 158 R CB -0.033 30.288 30.300 0.035 0.000 0.874 158 R HN 0.279 nan 8.270 nan 0.000 0.451 159 D N -0.897 119.532 120.400 0.048 0.000 2.363 159 D HA 0.022 4.656 4.640 -0.010 0.000 0.220 159 D C 1.148 177.354 176.300 -0.158 0.000 0.994 159 D CA 1.151 55.144 54.000 -0.013 0.000 0.890 159 D CB 0.512 41.364 40.800 0.086 0.000 0.906 159 D HN 0.463 nan 8.370 nan 0.000 0.530 160 G N -0.118 108.616 108.800 -0.111 0.000 2.179 160 G HA2 -0.241 3.713 3.960 -0.010 0.000 0.220 160 G HA3 -0.241 3.713 3.960 -0.010 0.000 0.220 160 G C 0.094 174.859 174.900 -0.225 0.000 0.990 160 G CA -0.601 44.389 45.100 -0.184 0.000 0.646 160 G HN 0.196 nan 8.290 nan 0.000 0.517 161 F N 1.075 120.991 119.950 -0.057 0.000 2.495 161 F HA 0.519 5.040 4.527 -0.010 0.000 0.365 161 F C 1.491 177.270 175.800 -0.035 0.000 1.090 161 F CA 0.513 58.480 58.000 -0.054 0.000 1.235 161 F CB 1.448 40.419 39.000 -0.049 0.000 1.119 161 F HN 0.139 nan 8.300 nan 0.000 0.562 162 A N 2.867 125.780 122.820 0.153 0.000 2.275 162 A HA 0.664 4.978 4.320 -0.010 0.000 0.212 162 A C 0.604 178.233 177.584 0.075 0.000 1.201 162 A CA 0.629 52.716 52.037 0.084 0.000 0.843 162 A CB -0.288 18.739 19.000 0.045 0.000 0.873 162 A HN 0.737 nan 8.150 nan 0.000 0.492 163 A N -1.193 121.694 122.820 0.112 0.000 2.547 163 A HA 0.636 4.950 4.320 -0.010 0.000 0.297 163 A C -1.334 176.240 177.584 -0.018 0.000 1.056 163 A CA -0.331 51.720 52.037 0.022 0.000 0.688 163 A CB 1.295 20.312 19.000 0.028 0.000 1.282 163 A HN 0.942 nan 8.150 nan 0.000 0.400 164 V N 1.515 121.337 119.914 -0.154 0.000 2.888 164 V HA 0.736 4.850 4.120 -0.010 0.000 0.309 164 V C -0.893 174.965 176.094 -0.393 0.000 1.114 164 V CA -0.614 61.525 62.300 -0.268 0.000 0.940 164 V CB 2.036 33.692 31.823 -0.278 0.000 1.021 164 V HN 1.012 nan 8.190 nan 0.000 0.426 165 K N 4.708 124.852 120.400 -0.427 0.000 2.324 165 K HA 0.653 4.966 4.320 -0.010 0.000 0.253 165 K C -1.870 174.382 176.600 -0.580 0.000 0.932 165 K CA -0.473 55.553 56.287 -0.435 0.000 0.799 165 K CB 1.543 33.863 32.500 -0.300 0.000 1.154 165 K HN 0.524 nan 8.250 nan 0.000 0.425 166 F N 1.047 120.755 119.950 -0.404 0.000 2.480 166 F HA 0.581 5.102 4.527 -0.010 0.000 0.329 166 F C 0.785 176.288 175.800 -0.495 0.000 1.091 166 F CA -0.346 57.235 58.000 -0.698 0.000 0.972 166 F CB 2.363 40.364 39.000 -1.665 0.000 1.150 166 F HN 0.609 nan 8.300 nan 0.000 0.467 167 G N 0.935 109.738 108.800 0.005 0.000 2.574 167 G HA2 0.568 4.521 3.960 -0.010 0.000 0.299 167 G HA3 0.568 4.521 3.960 -0.010 0.000 0.299 167 G C -1.561 173.672 174.900 0.555 0.000 1.298 167 G CA -0.605 44.658 45.100 0.272 0.000 0.952 167 G HN 0.746 nan 8.290 nan 0.000 0.477 168 W N -0.207 121.245 121.300 0.255 0.000 1.811 168 W HA -0.081 4.572 4.660 -0.011 0.000 0.265 168 W C 1.874 178.518 176.519 0.209 0.000 1.055 168 W CA 1.990 59.418 57.345 0.138 0.000 1.022 168 W CB -1.523 27.959 29.460 0.037 0.000 0.887 168 W HN 2.278 nan 8.180 nan 0.000 0.551 169 G N -0.487 108.577 108.800 0.440 0.000 2.614 169 G HA2 -0.300 3.654 3.960 -0.010 0.000 0.303 169 G HA3 -0.300 3.654 3.960 -0.010 0.000 0.303 169 G C -0.999 173.991 174.900 0.150 0.000 1.270 169 G CA 1.239 46.502 45.100 0.272 0.000 0.988 169 G HN 0.896 nan 8.290 nan 0.000 0.551 170 P HA 0.320 nan 4.420 nan 0.000 0.249 170 P C 0.730 177.943 177.300 -0.145 0.000 1.229 170 P CA -0.147 62.931 63.100 -0.038 0.000 0.788 170 P CB 0.122 31.794 31.700 -0.048 0.000 1.072 171 I N 1.058 121.489 120.570 -0.231 0.000 2.710 171 I HA 0.206 4.370 4.170 -0.010 0.000 0.286 171 I C 1.576 177.515 176.117 -0.296 0.000 1.181 171 I CA 1.376 62.443 61.300 -0.389 0.000 1.430 171 I CB -0.337 37.311 38.000 -0.586 0.000 1.367 171 I HN 0.325 nan 8.210 nan 0.000 0.577 172 G N 6.128 114.778 108.800 -0.250 0.000 2.196 172 G HA2 -0.365 3.589 3.960 -0.010 0.000 0.268 172 G HA3 -0.365 3.589 3.960 -0.010 0.000 0.268 172 G C 1.389 176.166 174.900 -0.205 0.000 0.975 172 G CA 0.779 45.716 45.100 -0.271 0.000 0.648 172 G HN 0.662 nan 8.290 nan 0.000 0.538 173 R N 0.230 120.641 120.500 -0.149 0.000 2.193 173 R HA 0.255 4.589 4.340 -0.010 0.000 0.213 173 R C 1.982 178.257 176.300 -0.040 0.000 1.055 173 R CA 1.098 57.144 56.100 -0.090 0.000 0.995 173 R CB 0.081 30.343 30.300 -0.064 0.000 0.893 173 R HN 0.486 nan 8.270 nan 0.000 0.459 174 G N -0.125 108.656 108.800 -0.032 0.000 3.377 174 G HA2 0.106 4.060 3.960 -0.010 0.000 0.182 174 G HA3 0.106 4.060 3.960 -0.010 0.000 0.182 174 G C -0.387 174.517 174.900 0.006 0.000 1.166 174 G CA -0.078 45.015 45.100 -0.012 0.000 0.771 174 G HN 0.177 nan 8.290 nan 0.000 0.701 175 T N -1.347 113.204 114.554 -0.006 0.000 2.874 175 T HA 0.392 4.736 4.350 -0.010 0.000 0.281 175 T C 1.396 176.093 174.700 -0.005 0.000 0.994 175 T CA -0.001 62.098 62.100 -0.001 0.000 1.015 175 T CB 1.563 70.425 68.868 -0.010 0.000 1.028 175 T HN 0.213 nan 8.240 nan 0.000 0.523 176 V N 1.828 121.740 119.914 -0.004 0.000 2.332 176 V HA -0.155 3.959 4.120 -0.010 0.000 0.248 176 V C 3.090 179.166 176.094 -0.030 0.000 1.055 176 V CA 2.374 64.665 62.300 -0.016 0.000 1.038 176 V CB -1.658 30.149 31.823 -0.027 0.000 0.651 176 V HN 1.090 nan 8.190 nan 0.000 0.450 177 A N 0.073 122.877 122.820 -0.028 0.000 1.892 177 A HA -0.217 4.097 4.320 -0.010 0.000 0.218 177 A C 2.459 180.018 177.584 -0.043 0.000 1.188 177 A CA 2.449 54.467 52.037 -0.031 0.000 0.631 177 A CB -0.931 18.054 19.000 -0.024 0.000 0.822 177 A HN 0.604 nan 8.150 nan 0.000 0.447 178 A N -0.054 122.738 122.820 -0.048 0.000 1.883 178 A HA -0.220 4.094 4.320 -0.010 0.000 0.217 178 A C 1.786 179.306 177.584 -0.106 0.000 1.186 178 A CA 2.029 54.025 52.037 -0.068 0.000 0.624 178 A CB -0.698 18.264 19.000 -0.065 0.000 0.822 178 A HN 0.488 nan 8.150 nan 0.000 0.444 179 D N 0.092 120.426 120.400 -0.109 0.000 2.117 179 D HA -0.070 4.563 4.640 -0.010 0.000 0.197 179 D C 2.249 178.475 176.300 -0.122 0.000 0.987 179 D CA 1.571 55.477 54.000 -0.156 0.000 0.829 179 D CB -0.561 40.180 40.800 -0.099 0.000 0.961 179 D HN 0.429 nan 8.370 nan 0.000 0.460 180 A N 1.274 124.051 122.820 -0.073 0.000 1.908 180 A HA -0.224 4.090 4.320 -0.010 0.000 0.218 180 A C 1.845 179.399 177.584 -0.051 0.000 1.181 180 A CA 1.942 53.949 52.037 -0.051 0.000 0.627 180 A CB -0.507 18.471 19.000 -0.036 0.000 0.818 180 A HN 0.048 nan 8.150 nan 0.000 0.445 181 D N -0.553 119.812 120.400 -0.059 0.000 2.117 181 D HA -0.138 4.496 4.640 -0.010 0.000 0.197 181 D C 2.225 178.488 176.300 -0.061 0.000 0.987 181 D CA 1.256 55.225 54.000 -0.053 0.000 0.829 181 D CB -0.299 40.471 40.800 -0.051 0.000 0.961 181 D HN 0.425 nan 8.370 nan 0.000 0.460 182 Q N 0.063 119.802 119.800 -0.101 0.000 2.050 182 Q HA -0.058 4.276 4.340 -0.010 0.000 0.202 182 Q C 2.631 178.631 176.000 -0.001 0.000 0.980 182 Q CA 0.692 56.431 55.803 -0.108 0.000 0.840 182 Q CB -0.211 28.319 28.738 -0.348 0.000 0.898 182 Q HN 0.409 nan 8.270 nan 0.000 0.424 183 I N 0.261 120.828 120.570 -0.005 0.000 2.252 183 I HA -0.248 3.916 4.170 -0.010 0.000 0.245 183 I C 2.263 178.397 176.117 0.028 0.000 1.102 183 I CA 0.705 62.052 61.300 0.077 0.000 1.385 183 I CB -0.199 37.831 38.000 0.051 0.000 1.064 183 I HN 0.175 nan 8.210 nan 0.000 0.414 184 M N 0.371 119.969 119.600 -0.003 0.000 2.159 184 M HA -0.136 4.338 4.480 -0.010 0.000 0.263 184 M C 2.592 178.883 176.300 -0.015 0.000 1.063 184 M CA 1.796 57.091 55.300 -0.008 0.000 1.110 184 M CB -1.392 31.200 32.600 -0.014 0.000 1.374 184 M HN 0.292 nan 8.290 nan 0.000 0.411 185 A N 0.243 123.046 122.820 -0.029 0.000 1.902 185 A HA 0.010 4.324 4.320 -0.010 0.000 0.217 185 A C 2.464 180.008 177.584 -0.067 0.000 1.181 185 A CA 2.058 54.069 52.037 -0.044 0.000 0.623 185 A CB -0.918 18.049 19.000 -0.056 0.000 0.818 185 A HN 0.460 nan 8.150 nan 0.000 0.443 186 A N 0.003 122.756 122.820 -0.112 0.000 1.883 186 A HA -0.219 4.094 4.320 -0.010 0.000 0.217 186 A C 2.197 179.795 177.584 0.024 0.000 1.186 186 A CA 2.374 54.338 52.037 -0.120 0.000 0.624 186 A CB -0.495 18.409 19.000 -0.160 0.000 0.822 186 A HN 0.463 nan 8.150 nan 0.000 0.444 187 R N 0.231 120.741 120.500 0.017 0.000 2.081 187 R HA -0.131 4.203 4.340 -0.010 0.000 0.235 187 R C 2.030 178.340 176.300 0.016 0.000 1.131 187 R CA 2.185 58.297 56.100 0.019 0.000 0.960 187 R CB -0.748 29.557 30.300 0.008 0.000 0.856 187 R HN 0.711 nan 8.270 nan 0.000 0.436 188 E N -1.275 118.929 120.200 0.007 0.000 2.051 188 E HA -0.126 4.217 4.350 -0.010 0.000 0.192 188 E C 1.744 178.354 176.600 0.017 0.000 0.991 188 E CA 1.377 57.782 56.400 0.007 0.000 0.799 188 E CB -0.459 29.241 29.700 -0.001 0.000 0.748 188 E HN 0.547 nan 8.360 nan 0.000 0.449 189 G N 1.022 109.835 108.800 0.023 0.000 2.408 189 G HA2 -0.237 3.717 3.960 -0.010 0.000 0.217 189 G HA3 -0.237 3.717 3.960 -0.010 0.000 0.217 189 G C 1.473 176.408 174.900 0.058 0.000 1.150 189 G CA 0.720 45.845 45.100 0.043 0.000 0.776 189 G HN 0.289 nan 8.290 nan 0.000 0.542 190 L N 0.619 121.880 121.223 0.064 0.000 2.179 190 L HA 0.384 4.718 4.340 -0.010 0.000 0.208 190 L C 1.297 178.190 176.870 0.038 0.000 1.096 190 L CA 1.655 56.532 54.840 0.062 0.000 0.779 190 L CB -0.534 41.562 42.059 0.062 0.000 0.922 190 L HN 0.592 nan 8.230 nan 0.000 0.443 191 G N -1.636 107.181 108.800 0.028 0.000 2.707 191 G HA2 -0.167 3.787 3.960 -0.010 0.000 0.686 191 G HA3 -0.167 3.787 3.960 -0.010 0.000 0.686 191 G C -2.008 172.899 174.900 0.012 0.000 1.315 191 G CA -0.247 44.864 45.100 0.018 0.000 0.832 191 G HN 0.132 nan 8.290 nan 0.000 0.573 192 P HA 0.063 nan 4.420 nan 0.000 0.222 192 P C 0.759 178.059 177.300 0.001 0.000 1.153 192 P CA 1.568 64.670 63.100 0.003 0.000 0.798 192 P CB 0.179 31.880 31.700 0.003 0.000 0.796 193 D N -0.048 120.354 120.400 0.003 0.000 2.271 193 D HA 0.043 4.677 4.640 -0.010 0.000 0.206 193 D C 1.502 177.800 176.300 -0.002 0.000 0.967 193 D CA 0.526 54.527 54.000 0.001 0.000 0.867 193 D CB -0.613 40.190 40.800 0.004 0.000 0.960 193 D HN 0.110 nan 8.370 nan 0.000 0.509 194 G N 0.888 109.688 108.800 -0.001 0.000 2.614 194 G HA2 0.069 4.023 3.960 -0.010 0.000 0.239 194 G HA3 0.069 4.023 3.960 -0.010 0.000 0.239 194 G C -0.183 174.694 174.900 -0.038 0.000 1.240 194 G CA -0.336 44.758 45.100 -0.008 0.000 0.842 194 G HN -0.121 nan 8.290 nan 0.000 0.584 195 D N -0.284 120.078 120.400 -0.064 0.000 2.308 195 D HA 0.300 4.934 4.640 -0.010 0.000 0.251 195 D C -0.177 176.000 176.300 -0.204 0.000 1.127 195 D CA 0.030 53.947 54.000 -0.138 0.000 0.876 195 D CB 1.977 42.678 40.800 -0.166 0.000 1.176 195 D HN 0.131 nan 8.370 nan 0.000 0.446 196 L N 2.944 124.025 121.223 -0.236 0.000 2.356 196 L HA 0.497 4.831 4.340 -0.010 0.000 0.277 196 L C -1.329 175.286 176.870 -0.425 0.000 0.996 196 L CA -0.428 54.261 54.840 -0.251 0.000 0.822 196 L CB 1.463 43.458 42.059 -0.107 0.000 1.256 196 L HN 0.242 nan 8.230 nan 0.000 0.413 197 M N 4.538 123.796 119.600 -0.570 0.000 2.602 197 M HA 0.711 5.184 4.480 -0.010 0.000 0.312 197 M C -1.083 174.985 176.300 -0.387 0.000 1.181 197 M CA -0.541 54.270 55.300 -0.815 0.000 0.910 197 M CB 2.368 33.977 32.600 -1.650 0.000 1.723 197 M HN 0.225 nan 8.290 nan 0.000 0.459 198 V N 0.757 120.541 119.914 -0.218 0.000 2.588 198 V HA 0.554 4.668 4.120 -0.010 0.000 0.304 198 V C -1.492 174.667 176.094 0.109 0.000 1.042 198 V CA -0.676 61.651 62.300 0.045 0.000 0.877 198 V CB 2.091 34.006 31.823 0.153 0.000 0.996 198 V HN 0.808 nan 8.190 nan 0.000 0.425 199 D N 3.146 123.616 120.400 0.117 0.000 2.481 199 D HA 0.400 5.034 4.640 -0.010 0.000 0.246 199 D C 0.339 176.544 176.300 -0.158 0.000 1.109 199 D CA -0.405 53.605 54.000 0.016 0.000 0.845 199 D CB 2.199 43.030 40.800 0.052 0.000 1.160 199 D HN 0.378 nan 8.370 nan 0.000 0.534 200 V N 1.513 121.254 119.914 -0.288 0.000 3.542 200 V HA 0.431 4.545 4.120 -0.010 0.000 0.296 200 V C 1.283 176.875 176.094 -0.837 0.000 1.364 200 V CA 0.246 62.264 62.300 -0.469 0.000 1.118 200 V CB -0.363 31.233 31.823 -0.379 0.000 0.972 200 V HN 0.774 nan 8.190 nan 0.000 0.430 201 G N 1.302 109.410 108.800 -1.153 0.000 2.356 201 G HA2 -0.332 3.622 3.960 -0.010 0.000 0.296 201 G HA3 -0.332 3.622 3.960 -0.010 0.000 0.296 201 G C 0.395 174.801 174.900 -0.823 0.000 1.022 201 G CA 0.897 44.934 45.100 -1.773 0.000 0.961 201 G HN 0.983 nan 8.290 nan 0.000 0.510 202 Q N -2.985 116.539 119.800 -0.460 0.000 2.460 202 Q HA -0.309 4.025 4.340 -0.010 0.000 0.248 202 Q C 1.580 177.434 176.000 -0.244 0.000 0.847 202 Q CA 1.157 56.828 55.803 -0.219 0.000 1.214 202 Q CB -1.505 27.202 28.738 -0.051 0.000 1.523 202 Q HN 0.834 nan 8.270 nan 0.000 0.602 203 I N -0.466 119.822 120.570 -0.470 0.000 2.493 203 I HA -0.151 4.013 4.170 -0.010 0.000 0.254 203 I C 1.346 177.197 176.117 -0.442 0.000 1.160 203 I CA 1.435 62.441 61.300 -0.491 0.000 1.445 203 I CB -0.008 37.595 38.000 -0.662 0.000 1.086 203 I HN 0.246 nan 8.210 nan 0.000 0.433 204 F N 0.739 120.621 119.950 -0.114 0.000 2.748 204 F HA 0.291 4.812 4.527 -0.010 0.000 0.299 204 F C 2.074 177.962 175.800 0.147 0.000 1.154 204 F CA 0.508 58.499 58.000 -0.014 0.000 1.446 204 F CB -1.160 37.781 39.000 -0.098 0.000 1.112 204 F HN 0.213 nan 8.300 nan 0.000 0.584 205 G N 0.871 109.815 108.800 0.239 0.000 3.181 205 G HA2 -0.390 3.564 3.960 -0.010 0.000 0.322 205 G HA3 -0.390 3.564 3.960 -0.010 0.000 0.322 205 G C 1.017 176.102 174.900 0.308 0.000 1.246 205 G CA 0.772 46.003 45.100 0.217 0.000 0.989 205 G HN 0.402 nan 8.290 nan 0.000 0.607 206 E N 0.590 120.911 120.200 0.201 0.000 2.714 206 E HA 0.189 4.532 4.350 -0.010 0.000 0.219 206 E C -0.615 175.972 176.600 -0.021 0.000 0.979 206 E CA -0.084 56.319 56.400 0.006 0.000 1.092 206 E CB 0.802 30.479 29.700 -0.039 0.000 1.049 206 E HN 0.318 nan 8.360 nan 0.000 0.487 207 D N 1.635 122.160 120.400 0.208 0.000 2.483 207 D HA 0.037 4.671 4.640 -0.010 0.000 0.220 207 D C 1.176 177.616 176.300 0.233 0.000 1.173 207 D CA -0.075 54.024 54.000 0.164 0.000 0.964 207 D CB 0.870 41.781 40.800 0.186 0.000 1.046 207 D HN -0.127 nan 8.370 nan 0.000 0.517 208 V N 3.577 123.518 119.914 0.046 0.000 2.332 208 V HA -0.221 3.893 4.120 -0.010 0.000 0.248 208 V C 2.258 178.378 176.094 0.044 0.000 1.055 208 V CA 1.464 63.806 62.300 0.070 0.000 1.038 208 V CB -0.202 31.564 31.823 -0.095 0.000 0.651 208 V HN 0.478 nan 8.190 nan 0.000 0.450 209 E N 0.370 120.566 120.200 -0.007 0.000 2.072 209 E HA -0.132 4.212 4.350 -0.010 0.000 0.191 209 E C 2.403 178.945 176.600 -0.097 0.000 0.985 209 E CA 1.425 57.799 56.400 -0.043 0.000 0.801 209 E CB -0.624 29.058 29.700 -0.030 0.000 0.750 209 E HN 0.570 nan 8.360 nan 0.000 0.452 210 A N 1.753 124.516 122.820 -0.095 0.000 1.908 210 A HA -0.142 4.172 4.320 -0.010 0.000 0.218 210 A C 2.442 179.656 177.584 -0.616 0.000 1.181 210 A CA 2.315 54.238 52.037 -0.190 0.000 0.627 210 A CB -0.634 18.368 19.000 0.003 0.000 0.818 210 A HN 0.276 nan 8.150 nan 0.000 0.445 211 A N -0.244 122.093 122.820 -0.805 0.000 1.873 211 A HA 0.194 4.508 4.320 -0.010 0.000 0.215 211 A C 2.514 179.777 177.584 -0.536 0.000 1.186 211 A CA 2.026 53.359 52.037 -1.173 0.000 0.616 211 A CB -1.082 17.466 19.000 -0.754 0.000 0.823 211 A HN 1.137 nan 8.150 nan 0.000 0.442 212 A N -0.147 122.517 122.820 -0.260 0.000 1.978 212 A HA 0.139 4.453 4.320 -0.010 0.000 0.220 212 A C 2.366 179.861 177.584 -0.149 0.000 1.170 212 A CA 1.940 53.891 52.037 -0.143 0.000 0.636 212 A CB -0.855 18.103 19.000 -0.070 0.000 0.810 212 A HN 1.107 nan 8.150 nan 0.000 0.448 213 A N -0.857 121.853 122.820 -0.183 0.000 2.121 213 A HA -0.040 4.274 4.320 -0.010 0.000 0.218 213 A C 2.042 179.552 177.584 -0.123 0.000 1.154 213 A CA 1.494 53.453 52.037 -0.130 0.000 0.679 213 A CB -0.272 18.658 19.000 -0.116 0.000 0.795 213 A HN 0.411 nan 8.150 nan 0.000 0.458 214 R N -0.648 119.748 120.500 -0.173 0.000 2.276 214 R HA 0.309 4.642 4.340 -0.010 0.000 0.196 214 R C 1.626 177.880 176.300 -0.077 0.000 0.961 214 R CA 0.163 56.195 56.100 -0.114 0.000 1.024 214 R CB -0.437 29.793 30.300 -0.117 0.000 0.940 214 R HN 0.533 nan 8.270 nan 0.000 0.480 215 L N 0.544 121.718 121.223 -0.082 0.000 2.046 215 L HA -0.109 4.225 4.340 -0.010 0.000 0.208 215 L C -0.730 176.124 176.870 -0.027 0.000 1.077 215 L CA 1.481 56.293 54.840 -0.047 0.000 0.747 215 L CB -1.207 40.828 42.059 -0.040 0.000 0.896 215 L HN 0.114 nan 8.230 nan 0.000 0.432 216 P HA -0.135 nan 4.420 nan 0.000 0.215 216 P C 1.608 178.898 177.300 -0.017 0.000 1.153 216 P CA 1.446 64.534 63.100 -0.020 0.000 0.853 216 P CB -0.087 31.599 31.700 -0.022 0.000 0.788 217 T N -0.161 114.380 114.554 -0.022 0.000 2.708 217 T HA -0.113 4.231 4.350 -0.010 0.000 0.266 217 T C 1.777 176.472 174.700 -0.009 0.000 1.037 217 T CA 1.163 63.253 62.100 -0.017 0.000 1.146 217 T CB -1.019 67.835 68.868 -0.023 0.000 0.865 217 T HN 0.045 nan 8.240 nan 0.000 0.435 218 L N 0.838 122.057 121.223 -0.007 0.000 2.042 218 L HA -0.138 4.196 4.340 -0.010 0.000 0.210 218 L C 2.497 179.367 176.870 0.000 0.000 1.076 218 L CA 1.252 56.093 54.840 0.002 0.000 0.749 218 L CB -0.550 41.513 42.059 0.006 0.000 0.893 218 L HN 0.142 nan 8.230 nan 0.000 0.432 219 D N -0.108 120.292 120.400 -0.000 0.000 2.144 219 D HA -0.107 4.527 4.640 -0.010 0.000 0.200 219 D C 2.247 178.547 176.300 -0.001 0.000 0.978 219 D CA 1.351 55.353 54.000 0.003 0.000 0.833 219 D CB -0.035 40.768 40.800 0.004 0.000 0.961 219 D HN 0.290 nan 8.370 nan 0.000 0.470 220 A N 0.774 123.592 122.820 -0.003 0.000 1.933 220 A HA -0.020 4.294 4.320 -0.010 0.000 0.218 220 A C 2.147 179.729 177.584 -0.004 0.000 1.175 220 A CA 1.851 53.885 52.037 -0.004 0.000 0.628 220 A CB -0.459 18.537 19.000 -0.007 0.000 0.814 220 A HN 0.218 nan 8.150 nan 0.000 0.444 221 A N -1.583 121.235 122.820 -0.004 0.000 2.238 221 A HA 0.415 4.729 4.320 -0.010 0.000 0.208 221 A C 1.700 179.278 177.584 -0.010 0.000 1.177 221 A CA 1.089 53.123 52.037 -0.003 0.000 0.804 221 A CB -1.043 17.959 19.000 0.003 0.000 0.823 221 A HN 1.884 nan 8.150 nan 0.000 0.482 222 G N -0.588 108.206 108.800 -0.010 0.000 2.221 222 G HA2 -0.195 3.759 3.960 -0.010 0.000 0.265 222 G HA3 -0.195 3.759 3.960 -0.010 0.000 0.265 222 G C 0.147 175.027 174.900 -0.032 0.000 1.041 222 G CA 0.207 45.299 45.100 -0.014 0.000 0.807 222 G HN 0.762 nan 8.290 nan 0.000 0.502 223 V N 0.569 120.462 119.914 -0.035 0.000 2.585 223 V HA 0.167 4.281 4.120 -0.010 0.000 0.296 223 V C 1.840 177.889 176.094 -0.075 0.000 1.035 223 V CA 0.430 62.684 62.300 -0.076 0.000 1.084 223 V CB 1.318 33.109 31.823 -0.053 0.000 0.953 223 V HN 0.434 nan 8.190 nan 0.000 0.483 224 L N 6.443 127.564 121.223 -0.171 0.000 2.044 224 L HA 0.144 4.477 4.340 -0.010 0.000 0.205 224 L C 0.424 177.317 176.870 0.038 0.000 1.075 224 L CA 1.562 56.333 54.840 -0.115 0.000 0.747 224 L CB -0.054 41.833 42.059 -0.287 0.000 0.903 224 L HN 0.852 nan 8.230 nan 0.000 0.435 225 W N -1.348 119.865 121.300 -0.145 0.000 3.118 225 W HA 0.550 5.204 4.660 -0.010 0.000 0.328 225 W C -2.063 174.402 176.519 -0.091 0.000 1.239 225 W CA -2.133 55.144 57.345 -0.112 0.000 1.176 225 W CB 0.272 29.566 29.460 -0.276 0.000 1.433 225 W HN -0.102 nan 8.180 nan 0.000 0.562 226 L N 2.870 124.306 121.223 0.356 0.000 2.319 226 L HA 0.526 4.860 4.340 -0.010 0.000 0.281 226 L C -0.369 176.633 176.870 0.221 0.000 1.005 226 L CA -0.671 54.305 54.840 0.228 0.000 0.828 226 L CB 1.286 43.404 42.059 0.097 0.000 1.227 226 L HN 0.661 nan 8.230 nan 0.000 0.415 227 E N 4.311 124.644 120.200 0.222 0.000 2.191 227 E HA 0.252 4.596 4.350 -0.010 0.000 0.278 227 E C -0.640 175.945 176.600 -0.025 0.000 0.972 227 E CA -0.316 56.137 56.400 0.089 0.000 0.804 227 E CB 0.719 30.531 29.700 0.186 0.000 1.110 227 E HN 0.676 nan 8.360 nan 0.000 0.394 228 E N 2.801 122.991 120.200 -0.017 0.000 2.228 228 E HA -0.161 4.183 4.350 -0.010 0.000 0.213 228 E C -1.841 174.650 176.600 -0.181 0.000 1.282 228 E CA 0.209 56.588 56.400 -0.035 0.000 0.707 228 E CB -0.521 29.117 29.700 -0.103 0.000 1.150 228 E HN 0.566 nan 8.360 nan 0.000 0.362 229 P HA -0.104 nan 4.420 nan 0.000 0.220 229 P C 0.311 177.169 177.300 -0.736 0.000 1.148 229 P CA 1.435 64.173 63.100 -0.603 0.000 0.803 229 P CB 0.137 31.202 31.700 -1.057 0.000 0.782 230 F N -0.941 118.937 119.950 -0.121 0.000 2.664 230 F HA 0.338 4.859 4.527 -0.010 0.000 0.329 230 F C 0.543 176.378 175.800 0.058 0.000 1.090 230 F CA -1.590 56.380 58.000 -0.050 0.000 0.978 230 F CB -0.281 38.630 39.000 -0.148 0.000 1.378 230 F HN -0.408 nan 8.300 nan 0.000 0.495 231 D N 0.680 121.257 120.400 0.295 0.000 2.601 231 D HA 0.102 4.736 4.640 -0.010 0.000 0.229 231 D C 1.009 177.464 176.300 0.258 0.000 1.140 231 D CA 0.730 54.854 54.000 0.207 0.000 0.862 231 D CB 0.669 41.561 40.800 0.154 0.000 1.192 231 D HN 0.669 nan 8.370 nan 0.000 0.480 232 A N 2.880 125.805 122.820 0.175 0.000 1.940 232 A HA -0.110 4.204 4.320 -0.010 0.000 0.219 232 A C 2.059 179.697 177.584 0.089 0.000 1.176 232 A CA 1.964 54.079 52.037 0.130 0.000 0.631 232 A CB -0.593 18.457 19.000 0.083 0.000 0.814 232 A HN 0.623 nan 8.150 nan 0.000 0.446 233 G N -1.236 107.621 108.800 0.093 0.000 2.813 233 G HA2 0.318 4.272 3.960 -0.010 0.000 0.209 233 G HA3 0.318 4.272 3.960 -0.010 0.000 0.209 233 G C 0.758 175.699 174.900 0.068 0.000 1.150 233 G CA 0.586 45.723 45.100 0.062 0.000 0.785 233 G HN 0.838 nan 8.290 nan 0.000 0.535 234 A N 0.878 123.780 122.820 0.137 0.000 3.026 234 A HA 0.523 4.837 4.320 -0.010 0.000 0.272 234 A C 1.513 179.225 177.584 0.213 0.000 1.782 234 A CA -0.298 51.812 52.037 0.121 0.000 1.451 234 A CB -0.413 18.638 19.000 0.085 0.000 1.081 234 A HN 0.307 nan 8.150 nan 0.000 0.611 235 L N 0.567 121.846 121.223 0.093 0.000 2.109 235 L HA -0.144 4.190 4.340 -0.010 0.000 0.207 235 L C 2.899 179.828 176.870 0.099 0.000 1.086 235 L CA 1.286 56.178 54.840 0.086 0.000 0.760 235 L CB -0.531 41.552 42.059 0.040 0.000 0.910 235 L HN 0.608 nan 8.230 nan 0.000 0.437 236 A N 0.426 123.254 122.820 0.015 0.000 1.902 236 A HA -0.126 4.187 4.320 -0.010 0.000 0.217 236 A C 2.584 180.125 177.584 -0.072 0.000 1.181 236 A CA 1.631 53.655 52.037 -0.021 0.000 0.623 236 A CB -0.640 18.324 19.000 -0.060 0.000 0.818 236 A HN 0.371 nan 8.150 nan 0.000 0.443 237 A N -0.550 122.157 122.820 -0.189 0.000 1.883 237 A HA -0.204 4.110 4.320 -0.010 0.000 0.217 237 A C 1.940 179.319 177.584 -0.342 0.000 1.186 237 A CA 2.078 53.790 52.037 -0.541 0.000 0.624 237 A CB -0.989 17.340 19.000 -1.118 0.000 0.822 237 A HN 0.660 nan 8.150 nan 0.000 0.444 238 H N -0.330 118.718 119.070 -0.036 0.000 2.319 238 H HA -0.030 4.519 4.556 -0.010 0.000 0.299 238 H C 2.480 177.889 175.328 0.134 0.000 1.092 238 H CA 2.045 58.234 56.048 0.234 0.000 1.302 238 H CB -0.266 29.613 29.762 0.195 0.000 1.373 238 H HN 0.523 nan 8.280 nan 0.000 0.497 239 A N 0.745 123.681 122.820 0.195 0.000 1.902 239 A HA -0.135 4.178 4.320 -0.010 0.000 0.217 239 A C 2.561 180.189 177.584 0.073 0.000 1.181 239 A CA 1.702 53.809 52.037 0.116 0.000 0.623 239 A CB -1.181 17.872 19.000 0.089 0.000 0.818 239 A HN 0.489 nan 8.150 nan 0.000 0.443 240 A N -0.541 122.298 122.820 0.032 0.000 1.883 240 A HA -0.094 4.220 4.320 -0.010 0.000 0.217 240 A C 2.151 179.760 177.584 0.042 0.000 1.186 240 A CA 1.845 53.886 52.037 0.007 0.000 0.624 240 A CB -0.690 18.279 19.000 -0.052 0.000 0.822 240 A HN 0.631 nan 8.150 nan 0.000 0.444 241 L N -0.256 121.026 121.223 0.097 0.000 2.017 241 L HA -0.088 4.246 4.340 -0.010 0.000 0.208 241 L C 2.717 179.643 176.870 0.093 0.000 1.073 241 L CA 2.223 57.143 54.840 0.133 0.000 0.745 241 L CB -0.739 41.485 42.059 0.275 0.000 0.894 241 L HN 0.355 nan 8.230 nan 0.000 0.432 242 A N -0.960 121.925 122.820 0.108 0.000 2.070 242 A HA -0.038 4.276 4.320 -0.010 0.000 0.220 242 A C 2.126 179.744 177.584 0.057 0.000 1.159 242 A CA 1.315 53.404 52.037 0.087 0.000 0.656 242 A CB -1.253 17.806 19.000 0.099 0.000 0.800 242 A HN 0.527 nan 8.150 nan 0.000 0.453 243 G N -1.459 107.370 108.800 0.048 0.000 2.985 243 G HA2 0.039 3.993 3.960 -0.010 0.000 0.209 243 G HA3 0.039 3.993 3.960 -0.010 0.000 0.209 243 G C 1.215 176.128 174.900 0.022 0.000 1.165 243 G CA -0.183 44.936 45.100 0.031 0.000 0.776 243 G HN 0.346 nan 8.290 nan 0.000 0.541 244 R N 0.354 120.868 120.500 0.023 0.000 2.323 244 R HA 0.105 4.438 4.340 -0.010 0.000 0.198 244 R C 1.783 178.090 176.300 0.012 0.000 0.988 244 R CA 0.538 56.646 56.100 0.013 0.000 1.041 244 R CB -0.285 30.020 30.300 0.008 0.000 0.926 244 R HN 0.400 nan 8.270 nan 0.000 0.476 245 G N 0.267 109.078 108.800 0.018 0.000 2.157 245 G HA2 -0.303 3.651 3.960 -0.010 0.000 0.248 245 G HA3 -0.303 3.651 3.960 -0.010 0.000 0.248 245 G C 0.392 175.303 174.900 0.018 0.000 0.979 245 G CA 0.224 45.334 45.100 0.017 0.000 0.650 245 G HN 0.611 nan 8.290 nan 0.000 0.529 246 A N -0.337 122.495 122.820 0.021 0.000 2.386 246 A HA 0.695 5.009 4.320 -0.010 0.000 0.246 246 A C 1.443 179.048 177.584 0.035 0.000 1.089 246 A CA 0.869 52.919 52.037 0.022 0.000 0.790 246 A CB 0.234 19.245 19.000 0.019 0.000 1.042 246 A HN 0.431 nan 8.150 nan 0.000 0.497 247 R N 0.310 120.832 120.500 0.035 0.000 2.100 247 R HA 0.017 4.351 4.340 -0.010 0.000 0.220 247 R C 0.759 177.102 176.300 0.072 0.000 1.091 247 R CA 0.712 56.840 56.100 0.047 0.000 0.986 247 R CB -0.425 29.897 30.300 0.038 0.000 0.888 247 R HN 0.523 nan 8.270 nan 0.000 0.444 248 V N 2.905 122.859 119.914 0.067 0.000 2.644 248 V HA -0.086 4.028 4.120 -0.010 0.000 0.305 248 V C 0.196 176.373 176.094 0.138 0.000 1.053 248 V CA 0.524 62.882 62.300 0.096 0.000 1.186 248 V CB 0.196 32.058 31.823 0.066 0.000 0.895 248 V HN 0.219 nan 8.190 nan 0.000 0.490 249 R N 5.859 126.495 120.500 0.226 0.000 2.549 249 R HA 0.575 4.909 4.340 -0.010 0.000 0.267 249 R C -0.624 175.841 176.300 0.274 0.000 1.045 249 R CA -0.950 55.308 56.100 0.263 0.000 1.115 249 R CB 0.968 31.497 30.300 0.381 0.000 1.121 249 R HN 0.570 nan 8.270 nan 0.000 0.543 250 I N 1.127 121.826 120.570 0.216 0.000 2.385 250 I HA 0.433 4.597 4.170 -0.010 0.000 0.294 250 I C 0.197 176.406 176.117 0.152 0.000 0.988 250 I CA -0.555 60.852 61.300 0.179 0.000 1.265 250 I CB 1.097 39.202 38.000 0.175 0.000 1.388 250 I HN 0.675 nan 8.210 nan 0.000 0.480 251 A N 3.657 126.499 122.820 0.036 0.000 2.413 251 A HA 1.007 5.321 4.320 -0.010 0.000 0.307 251 A C -0.098 177.424 177.584 -0.104 0.000 1.087 251 A CA -0.109 51.825 52.037 -0.171 0.000 0.750 251 A CB 2.066 20.570 19.000 -0.827 0.000 1.296 251 A HN 0.973 nan 8.150 nan 0.000 0.423 252 G N -1.526 107.190 108.800 -0.140 0.000 2.340 252 G HA2 0.611 4.565 3.960 -0.010 0.000 0.299 252 G HA3 0.611 4.565 3.960 -0.010 0.000 0.299 252 G C 0.334 175.148 174.900 -0.143 0.000 1.291 252 G CA 0.739 45.781 45.100 -0.096 0.000 0.841 252 G HN 2.313 nan 8.290 nan 0.000 0.500 253 G N -0.903 107.824 108.800 -0.121 0.000 2.255 253 G HA2 -0.182 3.772 3.960 -0.010 0.000 0.196 253 G HA3 -0.182 3.772 3.960 -0.010 0.000 0.196 253 G C 1.053 175.880 174.900 -0.121 0.000 0.998 253 G CA 1.232 46.250 45.100 -0.136 0.000 0.656 253 G HN 1.469 nan 8.290 nan 0.000 0.490 254 E N 0.692 120.809 120.200 -0.138 0.000 2.265 254 E HA 0.236 4.580 4.350 -0.010 0.000 0.196 254 E C 2.204 178.723 176.600 -0.135 0.000 0.996 254 E CA 1.444 57.719 56.400 -0.208 0.000 0.832 254 E CB -0.194 29.203 29.700 -0.506 0.000 0.756 254 E HN 0.905 nan 8.360 nan 0.000 0.491 255 A N 1.182 123.966 122.820 -0.060 0.000 2.238 255 A HA 0.410 4.724 4.320 -0.010 0.000 0.208 255 A C 1.330 178.951 177.584 0.062 0.000 1.177 255 A CA 0.327 52.385 52.037 0.035 0.000 0.804 255 A CB -0.202 18.837 19.000 0.065 0.000 0.823 255 A HN 0.368 nan 8.150 nan 0.000 0.482 256 A N 1.335 124.146 122.820 -0.015 0.000 2.522 256 A HA 0.322 4.636 4.320 -0.010 0.000 0.256 256 A C 0.853 178.455 177.584 0.029 0.000 1.086 256 A CA 0.462 52.456 52.037 -0.072 0.000 0.763 256 A CB -0.371 18.568 19.000 -0.101 0.000 1.024 256 A HN 0.717 nan 8.150 nan 0.000 0.502 257 H N 1.212 120.333 119.070 0.085 0.000 2.594 257 H HA 0.215 4.765 4.556 -0.010 0.000 0.279 257 H C -0.281 175.112 175.328 0.109 0.000 1.042 257 H CA 0.248 56.374 56.048 0.131 0.000 1.177 257 H CB -0.034 29.788 29.762 0.100 0.000 1.524 257 H HN 0.778 nan 8.280 nan 0.000 0.537 258 N N -0.914 117.749 118.700 -0.062 0.000 2.934 258 N HA 0.056 4.790 4.740 -0.010 0.000 0.253 258 N C 0.022 175.543 175.510 0.017 0.000 1.466 258 N CA -0.938 52.143 53.050 0.052 0.000 0.858 258 N CB 0.238 38.780 38.487 0.092 0.000 1.459 258 N HN -0.096 nan 8.380 nan 0.000 0.532 259 F N 0.410 120.320 119.950 -0.067 0.000 2.095 259 F HA -0.087 4.433 4.527 -0.011 0.000 0.298 259 F C 1.717 177.348 175.800 -0.282 0.000 1.104 259 F CA 1.787 59.689 58.000 -0.164 0.000 1.232 259 F CB -0.345 38.525 39.000 -0.218 0.000 0.987 259 F HN 0.662 nan 8.300 nan 0.000 0.475 260 H N -0.579 118.311 119.070 -0.300 0.000 2.423 260 H HA -0.098 4.452 4.556 -0.010 0.000 0.297 260 H C 2.257 177.124 175.328 -0.769 0.000 1.075 260 H CA 1.893 57.549 56.048 -0.652 0.000 1.342 260 H CB -0.229 29.268 29.762 -0.441 0.000 1.395 260 H HN 0.295 nan 8.280 nan 0.000 0.530 261 M N -0.222 119.172 119.600 -0.345 0.000 2.108 261 M HA -0.212 4.262 4.480 -0.010 0.000 0.261 261 M C 2.614 178.764 176.300 -0.250 0.000 1.066 261 M CA 1.589 56.744 55.300 -0.242 0.000 1.107 261 M CB -0.158 32.299 32.600 -0.239 0.000 1.356 261 M HN 0.432 nan 8.290 nan 0.000 0.406 262 A N -0.527 122.095 122.820 -0.330 0.000 1.872 262 A HA -0.208 4.106 4.320 -0.010 0.000 0.214 262 A C 2.004 179.370 177.584 -0.364 0.000 1.187 262 A CA 1.600 53.454 52.037 -0.305 0.000 0.614 262 A CB -0.806 18.032 19.000 -0.270 0.000 0.826 262 A HN 0.555 nan 8.150 nan 0.000 0.442 263 Q N -0.848 118.568 119.800 -0.641 0.000 2.096 263 Q HA -0.254 4.080 4.340 -0.010 0.000 0.204 263 Q C 1.860 177.769 176.000 -0.152 0.000 0.982 263 Q CA 1.981 57.478 55.803 -0.510 0.000 0.850 263 Q CB -0.246 28.032 28.738 -0.767 0.000 0.901 263 Q HN 0.904 nan 8.270 nan 0.000 0.422 264 H N -0.584 118.431 119.070 -0.092 0.000 2.353 264 H HA -0.146 4.403 4.556 -0.011 0.000 0.300 264 H C 2.116 177.474 175.328 0.051 0.000 1.090 264 H CA 0.868 56.978 56.048 0.103 0.000 1.327 264 H CB 0.145 29.994 29.762 0.146 0.000 1.383 264 H HN 0.202 nan 8.280 nan 0.000 0.508 265 L N 0.711 121.962 121.223 0.047 0.000 2.042 265 L HA -0.202 4.132 4.340 -0.010 0.000 0.210 265 L C 2.190 179.018 176.870 -0.070 0.000 1.076 265 L CA 1.567 56.370 54.840 -0.062 0.000 0.749 265 L CB -0.386 41.579 42.059 -0.156 0.000 0.893 265 L HN 0.276 nan 8.230 nan 0.000 0.432 266 M N -1.181 118.360 119.600 -0.097 0.000 2.117 266 M HA -0.186 4.287 4.480 -0.010 0.000 0.262 266 M C 1.713 177.937 176.300 -0.126 0.000 1.065 266 M CA 1.761 56.998 55.300 -0.106 0.000 1.114 266 M CB -0.560 31.973 32.600 -0.112 0.000 1.361 266 M HN 0.209 nan 8.290 nan 0.000 0.408 267 D N -0.849 119.440 120.400 -0.184 0.000 2.194 267 D HA -0.075 4.559 4.640 -0.010 0.000 0.204 267 D C 1.443 177.421 176.300 -0.537 0.000 0.964 267 D CA 1.438 55.199 54.000 -0.399 0.000 0.846 267 D CB 0.027 40.487 40.800 -0.566 0.000 0.962 267 D HN 0.414 nan 8.370 nan 0.000 0.490 268 Y N -0.656 119.638 120.300 -0.010 0.000 2.483 268 Y HA 0.324 4.868 4.550 -0.009 0.000 0.258 268 Y C 2.312 178.207 175.900 -0.009 0.000 1.083 268 Y CA 0.103 58.191 58.100 -0.018 0.000 1.283 268 Y CB 0.131 38.567 38.460 -0.040 0.000 1.178 268 Y HN -0.076 nan 8.280 nan 0.000 0.515 269 G N -0.217 108.640 108.800 0.094 0.000 2.777 269 G HA2 -0.003 3.951 3.960 -0.010 0.000 0.211 269 G HA3 -0.003 3.951 3.960 -0.010 0.000 0.211 269 G C 0.690 175.646 174.900 0.094 0.000 1.149 269 G CA -0.037 45.109 45.100 0.077 0.000 0.785 269 G HN 0.241 nan 8.290 nan 0.000 0.536 270 R N -0.594 119.930 120.500 0.040 0.000 3.651 270 R HA -0.175 4.159 4.340 -0.010 0.000 0.292 270 R C 0.220 176.544 176.300 0.040 0.000 1.161 270 R CA 0.660 56.779 56.100 0.032 0.000 0.787 270 R CB -2.489 27.844 30.300 0.055 0.000 1.249 270 R HN 0.663 nan 8.270 nan 0.000 0.476 271 I N -3.361 117.219 120.570 0.017 0.000 2.638 271 I HA 0.339 4.503 4.170 -0.010 0.000 0.286 271 I C 1.515 177.602 176.117 -0.050 0.000 1.088 271 I CA 0.264 61.573 61.300 0.014 0.000 1.397 271 I CB 1.100 39.090 38.000 -0.016 0.000 1.414 271 I HN 0.044 nan 8.210 nan 0.000 0.566 272 G N 4.379 113.149 108.800 -0.050 0.000 2.744 272 G HA2 0.239 4.193 3.960 -0.010 0.000 0.211 272 G HA3 0.239 4.193 3.960 -0.010 0.000 0.211 272 G C 0.042 174.577 174.900 -0.609 0.000 1.146 272 G CA -0.001 44.936 45.100 -0.272 0.000 0.787 272 G HN 0.505 nan 8.290 nan 0.000 0.534 273 F N -0.266 119.576 119.950 -0.181 0.000 2.562 273 F HA 0.509 5.030 4.527 -0.010 0.000 0.319 273 F C -0.664 174.936 175.800 -0.334 0.000 1.154 273 F CA -1.184 56.634 58.000 -0.304 0.000 0.931 273 F CB 2.267 40.910 39.000 -0.596 0.000 1.198 273 F HN -0.177 nan 8.300 nan 0.000 0.444 274 I N 3.516 123.985 120.570 -0.168 0.000 2.359 274 I HA 0.410 4.574 4.170 -0.010 0.000 0.294 274 I C -0.974 174.896 176.117 -0.413 0.000 0.987 274 I CA -0.183 60.971 61.300 -0.242 0.000 1.225 274 I CB 1.138 39.028 38.000 -0.183 0.000 1.366 274 I HN 0.593 nan 8.210 nan 0.000 0.466 275 Q N 7.786 127.362 119.800 -0.373 0.000 2.310 275 Q HA 0.583 4.916 4.340 -0.010 0.000 0.270 275 Q C -1.386 174.441 176.000 -0.289 0.000 1.025 275 Q CA -0.644 54.934 55.803 -0.376 0.000 0.772 275 Q CB 2.462 31.063 28.738 -0.229 0.000 1.253 275 Q HN 0.455 nan 8.270 nan 0.000 0.450 276 I N 1.550 121.913 120.570 -0.346 0.000 2.465 276 I HA 0.289 4.452 4.170 -0.010 0.000 0.291 276 I C -0.605 175.530 176.117 0.029 0.000 1.014 276 I CA -0.601 60.611 61.300 -0.146 0.000 1.093 276 I CB 1.968 39.901 38.000 -0.113 0.000 1.267 276 I HN 0.632 nan 8.210 nan 0.000 0.431 277 D N 4.972 125.426 120.400 0.090 0.000 2.373 277 D HA 0.177 4.811 4.640 -0.010 0.000 0.227 277 D C 0.859 177.238 176.300 0.132 0.000 1.091 277 D CA -0.300 53.796 54.000 0.161 0.000 0.840 277 D CB 1.513 42.432 40.800 0.198 0.000 1.060 277 D HN 0.535 nan 8.370 nan 0.000 0.502 278 C N 2.659 122.046 119.300 0.145 0.000 2.410 278 C HA -0.045 4.409 4.460 -0.010 0.000 0.281 278 C C 2.382 177.444 174.990 0.119 0.000 1.318 278 C CA 0.984 60.087 59.018 0.141 0.000 1.776 278 C CB -0.891 26.936 27.740 0.144 0.000 1.942 278 C HN 0.789 nan 8.230 nan 0.000 0.508 279 G N -0.686 108.170 108.800 0.093 0.000 2.776 279 G HA2 -0.046 3.908 3.960 -0.010 0.000 0.209 279 G HA3 -0.046 3.908 3.960 -0.010 0.000 0.209 279 G C 1.743 176.627 174.900 -0.027 0.000 1.145 279 G CA 0.169 45.297 45.100 0.046 0.000 0.791 279 G HN 0.636 nan 8.290 nan 0.000 0.530 280 R N -1.260 119.248 120.500 0.013 0.000 2.444 280 R HA 0.350 4.684 4.340 -0.010 0.000 0.201 280 R C 1.795 178.228 176.300 0.222 0.000 0.861 280 R CA -0.330 55.769 56.100 -0.001 0.000 1.034 280 R CB 0.006 30.307 30.300 0.003 0.000 1.347 280 R HN 0.300 nan 8.270 nan 0.000 0.659 281 I N 0.661 121.335 120.570 0.174 0.000 3.564 281 I HA 0.049 4.212 4.170 -0.010 0.000 0.294 281 I C 0.406 176.639 176.117 0.195 0.000 1.289 281 I CA 0.929 62.340 61.300 0.185 0.000 1.325 281 I CB 0.389 38.475 38.000 0.142 0.000 1.039 281 I HN 0.505 nan 8.210 nan 0.000 0.474 282 G N 0.355 109.270 108.800 0.192 0.000 2.154 282 G HA2 -0.037 3.917 3.960 -0.010 0.000 0.186 282 G HA3 -0.037 3.917 3.960 -0.010 0.000 0.186 282 G C 0.597 175.609 174.900 0.187 0.000 1.000 282 G CA -0.385 44.826 45.100 0.184 0.000 0.664 282 G HN 1.047 nan 8.290 nan 0.000 0.513 283 G N -1.331 107.577 108.800 0.180 0.000 2.512 283 G HA2 0.096 4.050 3.960 -0.010 0.000 0.210 283 G HA3 0.096 4.050 3.960 -0.010 0.000 0.210 283 G C 0.531 175.534 174.900 0.171 0.000 1.295 283 G CA 0.107 45.325 45.100 0.197 0.000 0.934 283 G HN 1.081 nan 8.290 nan 0.000 0.554 284 L N 2.082 123.392 121.223 0.144 0.000 2.109 284 L HA 0.218 4.552 4.340 -0.010 0.000 0.207 284 L C 3.240 180.096 176.870 -0.023 0.000 1.086 284 L CA 3.008 57.815 54.840 -0.055 0.000 0.760 284 L CB -1.341 40.411 42.059 -0.513 0.000 0.910 284 L HN 1.000 nan 8.230 nan 0.000 0.437 285 G N 0.412 109.300 108.800 0.146 0.000 2.545 285 G HA2 -0.232 3.722 3.960 -0.010 0.000 0.217 285 G HA3 -0.232 3.722 3.960 -0.010 0.000 0.217 285 G C -0.537 174.419 174.900 0.093 0.000 1.218 285 G CA 0.937 46.133 45.100 0.160 0.000 0.787 285 G HN 0.309 nan 8.290 nan 0.000 0.571 286 P HA -0.011 nan 4.420 nan 0.000 0.216 286 P C 2.160 179.568 177.300 0.180 0.000 1.150 286 P CA 1.929 65.113 63.100 0.141 0.000 0.837 286 P CB -0.162 31.642 31.700 0.173 0.000 0.786 287 A N 0.015 122.937 122.820 0.169 0.000 1.877 287 A HA -0.236 4.078 4.320 -0.010 0.000 0.216 287 A C 2.291 179.968 177.584 0.154 0.000 1.186 287 A CA 2.241 54.410 52.037 0.221 0.000 0.620 287 A CB -1.187 17.950 19.000 0.229 0.000 0.822 287 A HN 0.061 nan 8.150 nan 0.000 0.443 288 K N 0.159 120.586 120.400 0.045 0.000 2.097 288 K HA -0.125 4.189 4.320 -0.010 0.000 0.206 288 K C 2.140 178.730 176.600 -0.016 0.000 1.049 288 K CA 1.803 58.068 56.287 -0.038 0.000 0.933 288 K CB -0.363 32.066 32.500 -0.118 0.000 0.717 288 K HN 0.430 nan 8.250 nan 0.000 0.442 289 R N -0.148 120.357 120.500 0.009 0.000 2.091 289 R HA -0.105 4.229 4.340 -0.010 0.000 0.238 289 R C 1.928 178.345 176.300 0.195 0.000 1.136 289 R CA 1.697 57.778 56.100 -0.030 0.000 0.959 289 R CB -0.271 29.893 30.300 -0.225 0.000 0.856 289 R HN 0.107 nan 8.270 nan 0.000 0.437 290 V N 0.978 121.100 119.914 0.346 0.000 2.295 290 V HA -0.245 3.868 4.120 -0.010 0.000 0.246 290 V C 2.516 178.759 176.094 0.249 0.000 1.049 290 V CA 1.936 64.456 62.300 0.366 0.000 1.024 290 V CB -0.868 31.151 31.823 0.327 0.000 0.648 290 V HN 0.538 nan 8.190 nan 0.000 0.447 291 A N 0.164 123.031 122.820 0.079 0.000 1.908 291 A HA -0.283 4.031 4.320 -0.010 0.000 0.218 291 A C 1.977 179.565 177.584 0.007 0.000 1.181 291 A CA 2.192 54.134 52.037 -0.158 0.000 0.627 291 A CB -0.721 17.958 19.000 -0.536 0.000 0.818 291 A HN 0.555 nan 8.150 nan 0.000 0.445 292 D N 0.123 120.540 120.400 0.028 0.000 2.104 292 D HA -0.089 4.545 4.640 -0.010 0.000 0.194 292 D C 2.210 178.551 176.300 0.069 0.000 0.994 292 D CA 1.706 55.729 54.000 0.038 0.000 0.830 292 D CB -0.539 40.263 40.800 0.004 0.000 0.959 292 D HN 0.447 nan 8.370 nan 0.000 0.452 293 A N 0.882 123.776 122.820 0.124 0.000 1.930 293 A HA 0.019 4.333 4.320 -0.010 0.000 0.217 293 A C 2.297 179.931 177.584 0.083 0.000 1.175 293 A CA 2.065 54.184 52.037 0.138 0.000 0.627 293 A CB -0.657 18.501 19.000 0.265 0.000 0.815 293 A HN 0.234 nan 8.150 nan 0.000 0.443 294 A N -1.033 121.843 122.820 0.093 0.000 1.877 294 A HA -0.183 4.131 4.320 -0.010 0.000 0.216 294 A C 2.135 179.747 177.584 0.046 0.000 1.186 294 A CA 1.604 53.682 52.037 0.069 0.000 0.620 294 A CB -0.514 18.571 19.000 0.142 0.000 0.822 294 A HN 0.488 nan 8.150 nan 0.000 0.443 295 Q N -0.465 119.368 119.800 0.054 0.000 2.077 295 Q HA -0.213 4.121 4.340 -0.010 0.000 0.206 295 Q C 2.450 178.467 176.000 0.028 0.000 0.989 295 Q CA 1.802 57.630 55.803 0.041 0.000 0.853 295 Q CB -0.769 28.000 28.738 0.050 0.000 0.907 295 Q HN 0.663 nan 8.270 nan 0.000 0.418 296 A N 0.832 123.671 122.820 0.031 0.000 1.978 296 A HA -0.195 4.119 4.320 -0.010 0.000 0.220 296 A C 2.032 179.622 177.584 0.009 0.000 1.170 296 A CA 1.576 53.627 52.037 0.023 0.000 0.636 296 A CB -0.321 18.697 19.000 0.030 0.000 0.810 296 A HN 0.256 nan 8.150 nan 0.000 0.448 297 R N -1.956 118.546 120.500 0.004 0.000 2.280 297 R HA 0.249 4.583 4.340 -0.010 0.000 0.195 297 R C 1.218 177.502 176.300 -0.027 0.000 0.935 297 R CA 0.576 56.666 56.100 -0.017 0.000 1.033 297 R CB 0.078 30.360 30.300 -0.029 0.000 0.964 297 R HN 0.656 nan 8.270 nan 0.000 0.489 298 G N 1.514 110.302 108.800 -0.019 0.000 2.176 298 G HA2 -0.275 3.679 3.960 -0.010 0.000 0.252 298 G HA3 -0.275 3.679 3.960 -0.010 0.000 0.252 298 G C 0.033 174.896 174.900 -0.061 0.000 1.024 298 G CA -0.033 45.050 45.100 -0.030 0.000 0.755 298 G HN 0.232 nan 8.290 nan 0.000 0.507 299 I N 1.428 121.961 120.570 -0.061 0.000 2.331 299 I HA 0.240 4.404 4.170 -0.010 0.000 0.292 299 I C 0.934 177.000 176.117 -0.085 0.000 0.998 299 I CA -0.617 60.616 61.300 -0.111 0.000 1.267 299 I CB 1.342 39.281 38.000 -0.102 0.000 1.386 299 I HN 0.014 nan 8.210 nan 0.000 0.476 300 T N 5.814 120.264 114.554 -0.175 0.000 2.867 300 T HA -0.002 4.342 4.350 -0.010 0.000 0.297 300 T C -0.503 174.200 174.700 0.006 0.000 0.989 300 T CA 0.377 62.437 62.100 -0.067 0.000 1.159 300 T CB -0.144 68.656 68.868 -0.113 0.000 0.928 300 T HN 0.296 nan 8.240 nan 0.000 0.538 301 Y N 3.889 124.135 120.300 -0.089 0.000 2.323 301 Y HA 0.534 5.078 4.550 -0.010 0.000 0.331 301 Y C -0.609 175.041 175.900 -0.417 0.000 1.092 301 Y CA -0.665 57.309 58.100 -0.211 0.000 1.150 301 Y CB 0.806 39.149 38.460 -0.195 0.000 1.200 301 Y HN 0.391 nan 8.280 nan 0.000 0.472 302 V N 5.782 125.262 119.914 -0.723 0.000 2.925 302 V HA 0.261 4.375 4.120 -0.010 0.000 0.311 302 V C -0.792 174.866 176.094 -0.727 0.000 1.104 302 V CA -1.440 60.493 62.300 -0.612 0.000 0.954 302 V CB 1.890 33.626 31.823 -0.145 0.000 1.022 302 V HN 0.904 nan 8.190 nan 0.000 0.427 303 N N 1.988 120.448 118.700 -0.401 0.000 2.479 303 N HA 0.020 4.754 4.740 -0.010 0.000 0.257 303 N C -0.356 175.149 175.510 -0.009 0.000 1.232 303 N CA -0.187 52.822 53.050 -0.068 0.000 0.920 303 N CB 0.628 39.250 38.487 0.224 0.000 1.105 303 N HN 0.924 nan 8.380 nan 0.000 0.444 304 H N 0.860 119.903 119.070 -0.044 0.000 2.556 304 H HA 0.320 4.870 4.556 -0.010 0.000 0.310 304 H C -1.153 174.209 175.328 0.056 0.000 1.057 304 H CA -0.190 55.873 56.048 0.024 0.000 1.264 304 H CB 0.496 30.266 29.762 0.013 0.000 1.404 304 H HN 0.558 nan 8.280 nan 0.000 0.462 305 T N 6.512 120.793 114.554 -0.456 0.000 3.011 305 T HA 0.137 4.480 4.350 -0.010 0.000 0.303 305 T C -0.345 174.191 174.700 -0.274 0.000 0.997 305 T CA -0.457 61.451 62.100 -0.320 0.000 1.007 305 T CB 0.610 69.374 68.868 -0.173 0.000 1.017 305 T HN 0.524 nan 8.240 nan 0.000 0.443 306 F N 2.478 122.200 119.950 -0.380 0.000 2.772 306 F HA 0.276 4.797 4.527 -0.010 0.000 0.316 306 F C 1.290 176.990 175.800 -0.167 0.000 1.114 306 F CA -0.101 57.753 58.000 -0.244 0.000 1.191 306 F CB 0.437 39.344 39.000 -0.154 0.000 1.065 306 F HN 0.706 nan 8.300 nan 0.000 0.534 307 T N -3.070 111.403 114.554 -0.134 0.000 2.511 307 T HA 0.431 4.775 4.350 -0.010 0.000 0.209 307 T C 0.641 175.274 174.700 -0.111 0.000 0.805 307 T CA 0.170 62.203 62.100 -0.111 0.000 1.241 307 T CB 0.230 69.082 68.868 -0.028 0.000 1.785 307 T HN 0.029 nan 8.240 nan 0.000 0.492 308 S N -0.176 115.492 115.700 -0.053 0.000 2.606 308 S HA 0.173 4.637 4.470 -0.010 0.000 0.257 308 S C 0.888 175.540 174.600 0.086 0.000 1.327 308 S CA -0.387 57.816 58.200 0.003 0.000 0.984 308 S CB -0.449 62.737 63.200 -0.024 0.000 0.941 308 S HN 0.671 nan 8.310 nan 0.000 0.576 309 H N -0.269 118.767 119.070 -0.056 0.000 2.529 309 H HA 0.007 4.557 4.556 -0.010 0.000 0.277 309 H C 1.706 177.015 175.328 -0.032 0.000 0.999 309 H CA 0.850 56.878 56.048 -0.034 0.000 1.256 309 H CB 0.018 29.801 29.762 0.035 0.000 1.402 309 H HN 0.459 nan 8.280 nan 0.000 0.566 310 L N 1.194 122.454 121.223 0.063 0.000 2.017 310 L HA -0.114 4.219 4.340 -0.010 0.000 0.208 310 L C 2.567 179.467 176.870 0.050 0.000 1.073 310 L CA 1.761 56.623 54.840 0.037 0.000 0.745 310 L CB -0.685 41.376 42.059 0.004 0.000 0.894 310 L HN 0.129 nan 8.230 nan 0.000 0.432 311 A N -0.668 122.172 122.820 0.034 0.000 1.908 311 A HA -0.213 4.101 4.320 -0.010 0.000 0.218 311 A C 2.243 179.838 177.584 0.018 0.000 1.181 311 A CA 1.965 54.021 52.037 0.033 0.000 0.627 311 A CB -1.074 17.935 19.000 0.014 0.000 0.818 311 A HN 0.493 nan 8.150 nan 0.000 0.445 312 L N 0.103 121.305 121.223 -0.035 0.000 1.989 312 L HA -0.143 4.191 4.340 -0.010 0.000 0.211 312 L C 2.652 179.518 176.870 -0.008 0.000 1.071 312 L CA 2.776 57.568 54.840 -0.080 0.000 0.749 312 L CB -0.990 40.909 42.059 -0.267 0.000 0.890 312 L HN 0.394 nan 8.230 nan 0.000 0.431 313 S N -0.735 114.972 115.700 0.011 0.000 2.359 313 S HA -0.232 4.232 4.470 -0.010 0.000 0.224 313 S C 2.156 176.806 174.600 0.085 0.000 1.035 313 S CA 1.577 59.808 58.200 0.052 0.000 1.018 313 S CB -0.616 62.627 63.200 0.072 0.000 0.876 313 S HN 0.662 nan 8.310 nan 0.000 0.448 314 A N 0.452 123.326 122.820 0.091 0.000 1.902 314 A HA 0.007 4.321 4.320 -0.010 0.000 0.217 314 A C 2.412 180.075 177.584 0.132 0.000 1.181 314 A CA 2.030 54.132 52.037 0.108 0.000 0.623 314 A CB -1.036 18.032 19.000 0.113 0.000 0.818 314 A HN 0.585 nan 8.150 nan 0.000 0.443 315 S N -0.534 115.252 115.700 0.144 0.000 2.522 315 S HA 0.139 4.602 4.470 -0.010 0.000 0.227 315 S C 1.555 176.365 174.600 0.351 0.000 0.986 315 S CA 0.493 58.823 58.200 0.216 0.000 0.929 315 S CB -0.239 63.063 63.200 0.170 0.000 0.769 315 S HN 0.495 nan 8.310 nan 0.000 0.529 316 L N 0.943 122.311 121.223 0.242 0.000 2.209 316 L HA -0.026 4.308 4.340 -0.010 0.000 0.207 316 L C 2.533 179.447 176.870 0.074 0.000 1.094 316 L CA 0.534 55.466 54.840 0.153 0.000 0.790 316 L CB -0.436 41.601 42.059 -0.037 0.000 0.932 316 L HN 0.209 nan 8.230 nan 0.000 0.447 317 Q N 0.403 120.280 119.800 0.129 0.000 2.096 317 Q HA -0.207 4.127 4.340 -0.010 0.000 0.208 317 Q C -0.347 175.772 176.000 0.198 0.000 0.993 317 Q CA 1.819 57.710 55.803 0.145 0.000 0.862 317 Q CB -1.909 26.888 28.738 0.099 0.000 0.915 317 Q HN 0.434 nan 8.270 nan 0.000 0.416 318 P HA -0.098 nan 4.420 nan 0.000 0.230 318 P C 0.591 178.037 177.300 0.244 0.000 1.158 318 P CA 0.956 64.183 63.100 0.212 0.000 0.769 318 P CB -0.336 31.443 31.700 0.131 0.000 0.807 319 F N -5.139 114.745 119.950 -0.111 0.000 2.775 319 F HA 0.696 5.217 4.527 -0.010 0.000 0.313 319 F C 1.503 177.063 175.800 -0.400 0.000 1.121 319 F CA -0.635 57.200 58.000 -0.275 0.000 1.206 319 F CB -0.477 38.397 39.000 -0.209 0.000 1.052 319 F HN -0.263 nan 8.300 nan 0.000 0.524 320 A N 1.449 123.888 122.820 -0.635 0.000 1.917 320 A HA -0.026 4.288 4.320 -0.010 0.000 0.219 320 A C 2.255 179.328 177.584 -0.851 0.000 1.182 320 A CA 1.951 53.535 52.037 -0.755 0.000 0.633 320 A CB -1.416 17.209 19.000 -0.624 0.000 0.819 320 A HN 0.595 nan 8.150 nan 0.000 0.448 321 G N -1.230 106.722 108.800 -1.413 0.000 2.985 321 G HA2 0.371 4.325 3.960 -0.010 0.000 0.209 321 G HA3 0.371 4.325 3.960 -0.010 0.000 0.209 321 G C 0.386 175.060 174.900 -0.376 0.000 1.165 321 G CA -0.276 44.288 45.100 -0.894 0.000 0.776 321 G HN 0.374 nan 8.290 nan 0.000 0.541 322 L N 1.279 122.264 121.223 -0.396 0.000 2.315 322 L HA 0.273 4.607 4.340 -0.010 0.000 0.278 322 L C 1.404 178.204 176.870 -0.115 0.000 1.088 322 L CA -0.307 54.457 54.840 -0.126 0.000 0.899 322 L CB 1.130 43.185 42.059 -0.008 0.000 1.277 322 L HN 0.244 nan 8.230 nan 0.000 0.431 323 E N 2.596 122.636 120.200 -0.266 0.000 2.118 323 E HA -0.236 4.107 4.350 -0.010 0.000 0.195 323 E C 1.958 178.445 176.600 -0.188 0.000 0.992 323 E CA 1.573 57.692 56.400 -0.467 0.000 0.804 323 E CB 0.314 29.515 29.700 -0.830 0.000 0.741 323 E HN 0.812 nan 8.360 nan 0.000 0.458 324 A N 0.585 123.348 122.820 -0.095 0.000 2.067 324 A HA -0.060 4.254 4.320 -0.010 0.000 0.217 324 A C 0.589 178.214 177.584 0.068 0.000 1.156 324 A CA 0.631 52.658 52.037 -0.017 0.000 0.683 324 A CB 0.052 19.047 19.000 -0.009 0.000 0.808 324 A HN 0.123 nan 8.150 nan 0.000 0.455 325 D N 0.398 120.871 120.400 0.122 0.000 2.545 325 D HA 0.197 4.831 4.640 -0.010 0.000 0.227 325 D C 1.088 177.587 176.300 0.332 0.000 1.150 325 D CA 0.145 54.304 54.000 0.265 0.000 1.046 325 D CB 0.182 41.201 40.800 0.366 0.000 1.098 325 D HN 0.322 nan 8.370 nan 0.000 0.502 326 R N 0.799 121.442 120.500 0.239 0.000 2.254 326 R HA 0.154 4.488 4.340 -0.010 0.000 0.195 326 R C 1.054 177.501 176.300 0.244 0.000 0.957 326 R CA 0.040 56.248 56.100 0.180 0.000 1.024 326 R CB 0.160 30.522 30.300 0.103 0.000 0.952 326 R HN 0.405 nan 8.270 nan 0.000 0.484 327 I N -0.811 119.963 120.570 0.340 0.000 2.499 327 I HA 0.323 4.487 4.170 -0.010 0.000 0.296 327 I C -0.024 176.371 176.117 0.464 0.000 0.992 327 I CA -0.818 60.704 61.300 0.371 0.000 1.297 327 I CB 1.305 39.547 38.000 0.403 0.000 1.410 327 I HN -0.035 nan 8.210 nan 0.000 0.507 328 C N 2.786 122.303 119.300 0.362 0.000 2.898 328 C HA 0.601 5.055 4.460 -0.010 0.000 0.304 328 C C -0.179 174.747 174.990 -0.107 0.000 1.237 328 C CA -0.814 58.384 59.018 0.300 0.000 1.529 328 C CB 1.028 28.952 27.740 0.306 0.000 2.021 328 C HN 1.022 nan 8.230 nan 0.000 0.474 329 E N 0.622 120.650 120.200 -0.286 0.000 2.316 329 E HA 0.333 4.677 4.350 -0.010 0.000 0.275 329 E C -1.719 174.657 176.600 -0.374 0.000 1.029 329 E CA -0.110 55.800 56.400 -0.816 0.000 0.871 329 E CB 0.628 30.107 29.700 -0.369 0.000 1.022 329 E HN 0.733 nan 8.360 nan 0.000 0.418 330 Y N 6.376 126.356 120.300 -0.533 0.000 2.326 330 Y HA 0.342 4.886 4.550 -0.010 0.000 0.329 330 Y C -2.382 173.354 175.900 -0.274 0.000 0.973 330 Y CA -2.775 55.160 58.100 -0.276 0.000 1.162 330 Y CB 1.610 40.013 38.460 -0.096 0.000 1.147 330 Y HN 0.438 nan 8.280 nan 0.000 0.456 331 P HA 0.149 nan 4.420 nan 0.000 0.275 331 P C -0.327 176.714 177.300 -0.432 0.000 1.276 331 P CA 0.357 63.107 63.100 -0.584 0.000 0.782 331 P CB 1.302 32.622 31.700 -0.634 0.000 0.851 332 A N 3.740 126.395 122.820 -0.275 0.000 2.147 332 A HA 0.396 4.709 4.320 -0.010 0.000 0.211 332 A C 1.395 178.916 177.584 -0.106 0.000 1.160 332 A CA 0.776 52.760 52.037 -0.089 0.000 0.781 332 A CB -0.027 18.791 19.000 -0.303 0.000 0.842 332 A HN 0.488 nan 8.150 nan 0.000 0.475 333 A N 0.926 123.615 122.820 -0.219 0.000 3.176 333 A HA 0.549 4.863 4.320 -0.010 0.000 0.265 333 A C -2.576 174.873 177.584 -0.225 0.000 0.936 333 A CA -0.977 50.965 52.037 -0.159 0.000 1.033 333 A CB -0.085 18.861 19.000 -0.091 0.000 1.158 333 A HN 0.279 nan 8.150 nan 0.000 0.485 334 P HA 0.217 nan 4.420 nan 0.000 0.274 334 P C -0.430 176.775 177.300 -0.159 0.000 1.237 334 P CA -0.062 62.872 63.100 -0.277 0.000 0.793 334 P CB 0.580 32.115 31.700 -0.275 0.000 0.977 335 Q N 0.966 120.686 119.800 -0.132 0.000 2.428 335 Q HA -0.062 4.272 4.340 -0.010 0.000 0.276 335 Q C 1.206 177.145 176.000 -0.101 0.000 1.059 335 Q CA 0.242 55.992 55.803 -0.089 0.000 0.923 335 Q CB 0.244 28.936 28.738 -0.076 0.000 1.283 335 Q HN 0.461 nan 8.270 nan 0.000 0.447 336 Q N 1.123 120.888 119.800 -0.058 0.000 2.152 336 Q HA -0.188 4.146 4.340 -0.010 0.000 0.206 336 Q C 1.618 177.542 176.000 -0.126 0.000 0.985 336 Q CA 1.375 57.160 55.803 -0.031 0.000 0.863 336 Q CB -0.286 28.497 28.738 0.076 0.000 0.904 336 Q HN 0.615 nan 8.270 nan 0.000 0.422 337 L N 0.039 121.062 121.223 -0.334 0.000 1.990 337 L HA -0.185 4.149 4.340 -0.010 0.000 0.213 337 L C 2.048 178.690 176.870 -0.380 0.000 1.072 337 L CA 2.610 57.000 54.840 -0.750 0.000 0.755 337 L CB -1.317 40.288 42.059 -0.756 0.000 0.889 337 L HN 0.225 nan 8.230 nan 0.000 0.432 338 A N -0.559 122.122 122.820 -0.232 0.000 1.902 338 A HA -0.168 4.146 4.320 -0.010 0.000 0.217 338 A C 2.282 179.809 177.584 -0.095 0.000 1.181 338 A CA 1.990 53.938 52.037 -0.148 0.000 0.623 338 A CB -0.954 17.965 19.000 -0.135 0.000 0.818 338 A HN 0.556 nan 8.150 nan 0.000 0.443 339 L N -0.542 120.627 121.223 -0.089 0.000 2.042 339 L HA -0.214 4.120 4.340 -0.010 0.000 0.210 339 L C 1.779 178.691 176.870 0.070 0.000 1.076 339 L CA 1.647 56.467 54.840 -0.032 0.000 0.749 339 L CB -0.670 41.337 42.059 -0.086 0.000 0.893 339 L HN 0.283 nan 8.230 nan 0.000 0.432 340 D N -0.340 120.061 120.400 0.000 0.000 2.317 340 D HA -0.018 4.616 4.640 -0.010 0.000 0.211 340 D C 2.223 178.502 176.300 -0.034 0.000 0.966 340 D CA 0.615 54.638 54.000 0.039 0.000 0.876 340 D CB 0.088 40.988 40.800 0.166 0.000 0.927 340 D HN 0.289 nan 8.370 nan 0.000 0.519 341 I N 0.638 121.148 120.570 -0.099 0.000 2.286 341 I HA -0.158 4.006 4.170 -0.010 0.000 0.248 341 I C 0.951 176.928 176.117 -0.233 0.000 1.115 341 I CA 0.924 62.126 61.300 -0.164 0.000 1.392 341 I CB -0.076 37.831 38.000 -0.155 0.000 1.065 341 I HN 0.053 nan 8.210 nan 0.000 0.418 342 T N -2.526 111.881 114.554 -0.245 0.000 2.859 342 T HA 0.466 4.810 4.350 -0.010 0.000 0.281 342 T C 0.908 175.362 174.700 -0.410 0.000 1.005 342 T CA -0.345 61.545 62.100 -0.350 0.000 1.025 342 T CB 1.871 70.516 68.868 -0.372 0.000 0.977 342 T HN 0.203 nan 8.240 nan 0.000 0.458 343 G N 1.878 110.488 108.800 -0.317 0.000 2.408 343 G HA2 0.101 4.055 3.960 -0.010 0.000 0.215 343 G HA3 0.101 4.055 3.960 -0.010 0.000 0.215 343 G C 0.247 174.998 174.900 -0.249 0.000 1.156 343 G CA 0.333 45.300 45.100 -0.221 0.000 0.793 343 G HN 0.917 nan 8.290 nan 0.000 0.535 344 D N -0.935 119.284 120.400 -0.302 0.000 2.384 344 D HA 0.558 5.192 4.640 -0.010 0.000 0.250 344 D C -0.771 175.223 176.300 -0.509 0.000 1.029 344 D CA -0.827 53.027 54.000 -0.244 0.000 0.990 344 D CB 0.959 41.705 40.800 -0.089 0.000 1.175 344 D HN 0.279 nan 8.370 nan 0.000 0.532 345 H N -1.866 117.189 119.070 -0.024 0.000 2.946 345 H HA 0.509 5.059 4.556 -0.010 0.000 0.365 345 H C -0.570 174.876 175.328 0.196 0.000 1.197 345 H CA -0.889 55.163 56.048 0.007 0.000 1.131 345 H CB 1.642 31.263 29.762 -0.235 0.000 1.849 345 H HN 0.184 nan 8.280 nan 0.000 0.555 346 I N 3.169 124.125 120.570 0.642 0.000 2.379 346 I HA 0.188 4.352 4.170 -0.010 0.000 0.290 346 I C 0.161 176.462 176.117 0.306 0.000 1.063 346 I CA -0.072 61.437 61.300 0.347 0.000 1.351 346 I CB 0.098 38.209 38.000 0.186 0.000 1.410 346 I HN 0.386 nan 8.210 nan 0.000 0.505 347 R N 7.527 128.122 120.500 0.157 0.000 2.664 347 R HA 0.660 4.994 4.340 -0.010 0.000 0.286 347 R C -2.791 173.516 176.300 0.010 0.000 0.967 347 R CA -1.936 54.212 56.100 0.081 0.000 0.933 347 R CB 0.764 31.098 30.300 0.055 0.000 1.146 347 R HN 0.251 nan 8.270 nan 0.000 0.468 348 P HA 0.013 nan 4.420 nan 0.000 0.272 348 P C -0.899 176.365 177.300 -0.060 0.000 1.223 348 P CA -0.182 62.867 63.100 -0.085 0.000 0.784 348 P CB 0.633 32.243 31.700 -0.151 0.000 0.923 349 D N 0.711 121.077 120.400 -0.057 0.000 2.440 349 D HA 0.174 4.808 4.640 -0.010 0.000 0.269 349 D C 1.299 177.567 176.300 -0.054 0.000 1.249 349 D CA -0.451 53.522 54.000 -0.046 0.000 1.055 349 D CB -0.426 40.350 40.800 -0.040 0.000 1.104 349 D HN 0.284 nan 8.370 nan 0.000 0.561 350 A N -0.806 121.988 122.820 -0.043 0.000 2.019 350 A HA -0.135 4.179 4.320 -0.010 0.000 0.219 350 A C 1.712 179.266 177.584 -0.050 0.000 1.164 350 A CA 1.285 53.295 52.037 -0.044 0.000 0.644 350 A CB -0.724 18.256 19.000 -0.033 0.000 0.805 350 A HN 0.534 nan 8.150 nan 0.000 0.449 351 E N -1.379 118.792 120.200 -0.048 0.000 2.489 351 E HA 0.310 4.654 4.350 -0.010 0.000 0.193 351 E C 1.186 177.748 176.600 -0.063 0.000 1.057 351 E CA 0.695 57.066 56.400 -0.048 0.000 0.866 351 E CB -0.058 29.620 29.700 -0.037 0.000 0.916 351 E HN 0.701 nan 8.360 nan 0.000 0.500 352 G N 0.351 109.101 108.800 -0.083 0.000 2.143 352 G HA2 -0.281 3.673 3.960 -0.010 0.000 0.249 352 G HA3 -0.281 3.673 3.960 -0.010 0.000 0.249 352 G C -0.002 174.831 174.900 -0.112 0.000 0.981 352 G CA 0.071 45.100 45.100 -0.118 0.000 0.665 352 G HN 0.213 nan 8.290 nan 0.000 0.528 353 L N 0.922 122.096 121.223 -0.081 0.000 2.343 353 L HA 0.779 5.113 4.340 -0.010 0.000 0.275 353 L C 1.083 177.909 176.870 -0.074 0.000 1.056 353 L CA -1.197 53.602 54.840 -0.068 0.000 0.804 353 L CB 1.261 43.289 42.059 -0.052 0.000 1.203 353 L HN 0.359 nan 8.230 nan 0.000 0.440 354 I N 0.497 121.026 120.570 -0.069 0.000 3.023 354 I HA 0.810 4.974 4.170 -0.010 0.000 0.312 354 I C -0.613 175.455 176.117 -0.082 0.000 1.056 354 I CA -0.868 60.398 61.300 -0.058 0.000 1.033 354 I CB 2.133 40.116 38.000 -0.030 0.000 1.233 354 I HN 0.722 nan 8.210 nan 0.000 0.462 355 R N 2.767 123.217 120.500 -0.083 0.000 2.692 355 R HA 0.721 5.054 4.340 -0.010 0.000 0.269 355 R C -1.357 174.876 176.300 -0.111 0.000 1.030 355 R CA -0.853 55.156 56.100 -0.152 0.000 0.882 355 R CB 1.399 31.583 30.300 -0.195 0.000 1.250 355 R HN 0.884 nan 8.270 nan 0.000 0.465 356 A N 2.663 125.380 122.820 -0.172 0.000 2.561 356 A HA 0.242 4.556 4.320 -0.010 0.000 0.251 356 A C -2.024 175.614 177.584 0.090 0.000 1.062 356 A CA -0.679 51.336 52.037 -0.037 0.000 0.761 356 A CB -0.622 18.340 19.000 -0.064 0.000 0.986 356 A HN 0.481 nan 8.150 nan 0.000 0.510 357 P HA 0.012 nan 4.420 nan 0.000 0.264 357 P C 0.436 177.947 177.300 0.351 0.000 1.179 357 P CA 0.336 63.546 63.100 0.183 0.000 0.763 357 P CB 0.495 32.276 31.700 0.135 0.000 0.806 358 E N 1.952 122.318 120.200 0.276 0.000 2.274 358 E HA -0.026 4.318 4.350 -0.010 0.000 0.194 358 E C 0.844 177.539 176.600 0.158 0.000 0.996 358 E CA 0.264 56.865 56.400 0.334 0.000 0.840 358 E CB -0.044 29.797 29.700 0.234 0.000 0.772 358 E HN 0.558 nan 8.360 nan 0.000 0.491 359 A N 1.873 124.758 122.820 0.107 0.000 2.429 359 A HA 0.191 4.505 4.320 -0.010 0.000 0.242 359 A C -2.270 175.321 177.584 0.011 0.000 1.088 359 A CA -1.091 50.976 52.037 0.049 0.000 0.784 359 A CB -0.190 18.841 19.000 0.050 0.000 1.038 359 A HN -0.088 nan 8.150 nan 0.000 0.501 360 P HA 0.331 nan 4.420 nan 0.000 0.269 360 P C 1.056 178.363 177.300 0.011 0.000 1.209 360 P CA 1.600 64.687 63.100 -0.021 0.000 0.776 360 P CB 0.479 32.179 31.700 0.001 0.000 0.876 361 G N 1.937 110.740 108.800 0.006 0.000 2.611 361 G HA2 -0.328 3.626 3.960 -0.010 0.000 0.301 361 G HA3 -0.328 3.626 3.960 -0.010 0.000 0.301 361 G C 0.788 175.733 174.900 0.075 0.000 1.233 361 G CA 0.289 45.428 45.100 0.065 0.000 0.993 361 G HN 0.498 nan 8.290 nan 0.000 0.553 362 L N 2.158 123.447 121.223 0.111 0.000 2.552 362 L HA 0.331 4.664 4.340 -0.010 0.000 0.227 362 L C 2.417 179.343 176.870 0.094 0.000 1.146 362 L CA 1.068 55.975 54.840 0.113 0.000 0.858 362 L CB -0.535 41.601 42.059 0.128 0.000 0.969 362 L HN 1.966 nan 8.230 nan 0.000 0.451 363 G N 0.574 109.420 108.800 0.076 0.000 2.148 363 G HA2 -0.272 3.682 3.960 -0.010 0.000 0.254 363 G HA3 -0.272 3.682 3.960 -0.010 0.000 0.254 363 G C -0.062 174.865 174.900 0.045 0.000 0.981 363 G CA 0.135 45.274 45.100 0.064 0.000 0.670 363 G HN 0.272 nan 8.290 nan 0.000 0.528 364 L N -1.182 120.059 121.223 0.029 0.000 2.434 364 L HA 0.662 4.996 4.340 -0.010 0.000 0.260 364 L C -0.198 176.641 176.870 -0.052 0.000 0.983 364 L CA -1.180 53.648 54.840 -0.020 0.000 0.820 364 L CB 2.163 44.203 42.059 -0.032 0.000 1.361 364 L HN 0.075 nan 8.230 nan 0.000 0.410 365 Q N 0.956 120.691 119.800 -0.107 0.000 2.257 365 Q HA 0.468 4.802 4.340 -0.010 0.000 0.255 365 Q C -1.050 174.779 176.000 -0.285 0.000 0.920 365 Q CA -0.403 55.312 55.803 -0.146 0.000 0.927 365 Q CB 1.973 30.646 28.738 -0.108 0.000 1.229 365 Q HN 0.394 nan 8.270 nan 0.000 0.433 366 V N 3.249 122.868 119.914 -0.491 0.000 2.572 366 V HA 0.398 4.512 4.120 -0.010 0.000 0.291 366 V C -0.030 175.738 176.094 -0.543 0.000 1.039 366 V CA -0.117 61.740 62.300 -0.737 0.000 1.055 366 V CB 0.903 31.729 31.823 -1.662 0.000 0.969 366 V HN 0.899 nan 8.190 nan 0.000 0.482 367 A N 4.617 127.195 122.820 -0.403 0.000 2.302 367 A HA 0.618 4.932 4.320 -0.010 0.000 0.295 367 A C 1.338 178.774 177.584 -0.247 0.000 1.235 367 A CA 0.195 52.078 52.037 -0.257 0.000 0.876 367 A CB 0.707 19.606 19.000 -0.169 0.000 1.133 367 A HN 1.246 nan 8.150 nan 0.000 0.533 368 A N 2.565 125.274 122.820 -0.184 0.000 2.024 368 A HA -0.099 4.215 4.320 -0.010 0.000 0.220 368 A C 2.412 179.949 177.584 -0.077 0.000 1.164 368 A CA 2.201 54.163 52.037 -0.126 0.000 0.643 368 A CB -0.845 18.122 19.000 -0.054 0.000 0.806 368 A HN 1.598 nan 8.150 nan 0.000 0.451 369 S N 0.283 115.945 115.700 -0.064 0.000 2.400 369 S HA -0.061 4.403 4.470 -0.010 0.000 0.232 369 S C 2.028 176.620 174.600 -0.014 0.000 1.025 369 S CA 1.424 59.600 58.200 -0.039 0.000 0.993 369 S CB -0.683 62.497 63.200 -0.034 0.000 0.808 369 S HN 0.904 nan 8.310 nan 0.000 0.478 370 A N 2.325 125.147 122.820 0.004 0.000 1.873 370 A HA 0.189 4.503 4.320 -0.010 0.000 0.215 370 A C 2.326 179.997 177.584 0.145 0.000 1.186 370 A CA 1.304 53.427 52.037 0.143 0.000 0.616 370 A CB -0.901 18.139 19.000 0.067 0.000 0.823 370 A HN 0.530 nan 8.150 nan 0.000 0.442 371 L N -0.859 120.363 121.223 -0.002 0.000 2.043 371 L HA -0.259 4.075 4.340 -0.010 0.000 0.212 371 L C 2.789 179.715 176.870 0.093 0.000 1.075 371 L CA 2.122 56.976 54.840 0.023 0.000 0.752 371 L CB -0.555 41.428 42.059 -0.127 0.000 0.891 371 L HN 0.475 nan 8.230 nan 0.000 0.432 372 R N 0.363 120.886 120.500 0.037 0.000 2.062 372 R HA -0.161 4.172 4.340 -0.010 0.000 0.229 372 R C 2.544 178.822 176.300 -0.036 0.000 1.128 372 R CA 1.378 57.489 56.100 0.018 0.000 0.960 372 R CB -0.123 30.173 30.300 -0.006 0.000 0.855 372 R HN 0.182 nan 8.270 nan 0.000 0.432 373 R N -0.937 119.490 120.500 -0.121 0.000 2.075 373 R HA -0.143 4.191 4.340 -0.010 0.000 0.232 373 R C 0.867 176.937 176.300 -0.382 0.000 1.126 373 R CA 1.688 57.577 56.100 -0.353 0.000 0.963 373 R CB -0.016 29.887 30.300 -0.661 0.000 0.858 373 R HN 0.319 nan 8.270 nan 0.000 0.435 374 Y N -0.592 119.717 120.300 0.015 0.000 2.481 374 Y HA 0.211 4.755 4.550 -0.010 0.000 0.247 374 Y C -0.171 175.751 175.900 0.037 0.000 1.151 374 Y CA -0.821 57.291 58.100 0.020 0.000 1.238 374 Y CB 0.429 38.903 38.460 0.023 0.000 1.179 374 Y HN 0.002 nan 8.280 nan 0.000 0.524 375 L N 1.390 122.716 121.223 0.172 0.000 2.499 375 L HA 0.112 4.446 4.340 -0.010 0.000 0.273 375 L C -0.153 176.760 176.870 0.071 0.000 1.195 375 L CA -0.006 54.935 54.840 0.169 0.000 0.882 375 L CB 0.368 42.535 42.059 0.181 0.000 1.133 375 L HN -0.118 nan 8.230 nan 0.000 0.483 376 V N 4.791 124.715 119.914 0.017 0.000 2.383 376 V HA 0.236 4.350 4.120 -0.010 0.000 0.275 376 V C 0.094 176.171 176.094 -0.029 0.000 1.036 376 V CA -0.848 61.369 62.300 -0.138 0.000 0.889 376 V CB 1.236 32.699 31.823 -0.600 0.000 0.985 376 V HN 0.762 nan 8.190 nan 0.000 0.459 377 E N 3.814 124.005 120.200 -0.015 0.000 2.265 377 E HA 0.304 4.648 4.350 -0.010 0.000 0.272 377 E C -0.387 176.244 176.600 0.052 0.000 1.067 377 E CA 0.322 56.737 56.400 0.025 0.000 0.900 377 E CB 0.562 30.269 29.700 0.011 0.000 1.017 377 E HN 0.751 nan 8.360 nan 0.000 0.431 378 T N 5.157 119.790 114.554 0.130 0.000 2.881 378 T HA 0.450 4.794 4.350 -0.010 0.000 0.290 378 T C -0.912 173.930 174.700 0.236 0.000 1.000 378 T CA -0.833 61.404 62.100 0.229 0.000 0.978 378 T CB 1.121 70.240 68.868 0.418 0.000 0.997 378 T HN 0.435 nan 8.240 nan 0.000 0.443 379 E N 2.163 122.479 120.200 0.193 0.000 2.292 379 E HA 0.551 4.895 4.350 -0.010 0.000 0.272 379 E C -1.074 175.629 176.600 0.172 0.000 0.881 379 E CA -0.682 55.814 56.400 0.160 0.000 0.754 379 E CB 2.466 32.207 29.700 0.068 0.000 1.201 379 E HN 0.476 nan 8.360 nan 0.000 0.425 380 I N 2.472 123.159 120.570 0.195 0.000 2.436 380 I HA 0.431 4.595 4.170 -0.010 0.000 0.289 380 I C -0.328 175.846 176.117 0.096 0.000 1.010 380 I CA -0.612 60.771 61.300 0.138 0.000 1.098 380 I CB 1.598 39.686 38.000 0.147 0.000 1.266 380 I HN 0.222 nan 8.210 nan 0.000 0.434 381 R N 6.200 126.738 120.500 0.064 0.000 2.562 381 R HA 0.709 5.043 4.340 -0.010 0.000 0.298 381 R C -1.126 175.195 176.300 0.035 0.000 0.961 381 R CA -0.869 55.258 56.100 0.044 0.000 0.881 381 R CB 2.382 32.702 30.300 0.032 0.000 1.159 381 R HN 0.421 nan 8.270 nan 0.000 0.450 382 I N 1.443 122.030 120.570 0.028 0.000 2.465 382 I HA 0.250 4.414 4.170 -0.010 0.000 0.291 382 I C 0.940 177.066 176.117 0.014 0.000 1.014 382 I CA -0.316 60.995 61.300 0.019 0.000 1.093 382 I CB 1.499 39.509 38.000 0.016 0.000 1.267 382 I HN 0.953 nan 8.210 nan 0.000 0.431 383 G N 4.562 113.369 108.800 0.012 0.000 2.305 383 G HA2 -0.134 3.820 3.960 -0.010 0.000 0.287 383 G HA3 -0.134 3.820 3.960 -0.010 0.000 0.287 383 G C 1.076 175.982 174.900 0.009 0.000 1.036 383 G CA 0.920 46.025 45.100 0.009 0.000 0.887 383 G HN 1.635 nan 8.290 nan 0.000 0.505 384 G N -2.211 106.596 108.800 0.011 0.000 2.245 384 G HA2 -0.279 3.675 3.960 -0.010 0.000 0.264 384 G HA3 -0.279 3.675 3.960 -0.010 0.000 0.264 384 G C 0.371 175.278 174.900 0.011 0.000 0.985 384 G CA 1.125 46.232 45.100 0.011 0.000 0.625 384 G HN 1.129 nan 8.290 nan 0.000 0.536 385 Q N 0.034 119.841 119.800 0.012 0.000 2.241 385 Q HA 0.596 4.930 4.340 -0.010 0.000 0.254 385 Q C 0.606 176.616 176.000 0.017 0.000 0.917 385 Q CA -0.602 55.207 55.803 0.010 0.000 0.919 385 Q CB 1.668 30.410 28.738 0.008 0.000 1.237 385 Q HN 0.445 nan 8.270 nan 0.000 0.434 386 L N 3.861 125.092 121.223 0.013 0.000 2.462 386 L HA 0.041 4.375 4.340 -0.010 0.000 0.272 386 L C 1.483 178.370 176.870 0.029 0.000 1.166 386 L CA 0.272 55.123 54.840 0.019 0.000 0.880 386 L CB 0.168 42.225 42.059 -0.003 0.000 1.142 386 L HN 0.684 nan 8.230 nan 0.000 0.473 387 I N 1.054 121.661 120.570 0.061 0.000 4.181 387 I HA 0.227 4.391 4.170 -0.010 0.000 0.331 387 I C -0.183 176.032 176.117 0.162 0.000 1.312 387 I CA -0.147 61.201 61.300 0.080 0.000 1.146 387 I CB 0.533 38.573 38.000 0.065 0.000 1.074 387 I HN 0.430 nan 8.210 nan 0.000 0.402 388 Y N 1.724 122.038 120.300 0.023 0.000 2.479 388 Y HA 0.667 5.211 4.550 -0.010 0.000 0.338 388 Y C -1.087 174.824 175.900 0.018 0.000 1.055 388 Y CA -1.014 57.104 58.100 0.029 0.000 1.023 388 Y CB 1.360 39.849 38.460 0.048 0.000 1.287 388 Y HN 0.074 nan 8.280 nan 0.000 0.447 389 R N 2.649 122.642 120.500 -0.846 0.000 2.740 389 R HA 0.501 4.835 4.340 -0.010 0.000 0.273 389 R C -1.131 174.563 176.300 -1.011 0.000 0.998 389 R CA -0.685 55.000 56.100 -0.691 0.000 0.900 389 R CB 1.884 32.010 30.300 -0.290 0.000 1.223 389 R HN 0.783 nan 8.270 nan 0.000 0.466 390 T N 4.785 119.028 114.554 -0.518 0.000 2.849 390 T HA 0.046 4.389 4.350 -0.010 0.000 0.289 390 T C -2.323 172.199 174.700 -0.296 0.000 1.010 390 T CA -0.367 61.565 62.100 -0.281 0.000 1.161 390 T CB 0.230 69.070 68.868 -0.046 0.000 0.989 390 T HN 0.384 nan 8.240 nan 0.000 0.523 391 P HA 0.073 nan 4.420 nan 0.000 0.269 391 P C 0.060 177.320 177.300 -0.067 0.000 1.209 391 P CA -0.377 62.546 63.100 -0.295 0.000 0.776 391 P CB 0.434 31.755 31.700 -0.631 0.000 0.876 392 Q N 1.571 121.364 119.800 -0.012 0.000 2.364 392 Q HA 0.166 4.500 4.340 -0.010 0.000 0.267 392 Q C 0.008 176.095 176.000 0.146 0.000 0.999 392 Q CA 0.045 55.879 55.803 0.051 0.000 0.886 392 Q CB 0.261 29.015 28.738 0.027 0.000 1.243 392 Q HN 0.444 nan 8.270 nan 0.000 0.415 393 L N 2.302 123.608 121.223 0.139 0.000 2.349 393 L HA 0.154 4.488 4.340 -0.010 0.000 0.275 393 L C 0.690 177.625 176.870 0.109 0.000 1.115 393 L CA 0.162 55.096 54.840 0.158 0.000 0.820 393 L CB 0.301 42.433 42.059 0.121 0.000 1.135 393 L HN 0.707 nan 8.230 nan 0.000 0.445 394 E N 0.000 120.267 120.200 0.112 0.000 2.725 394 E HA 0.000 4.344 4.350 -0.010 0.000 0.291 394 E CA 0.000 56.447 56.400 0.078 0.000 0.976 394 E CB 0.000 29.731 29.700 0.051 0.000 0.812 394 E HN 0.000 nan 8.360 nan 0.000 0.440