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 3k19_1_H DATA FIRST_RESID 1 DATA SEQUENCE AEIYNKDGNK VDLYGKAVGL HYFSKGNGEN SYGGNGDMTY ARLGFKGETQ DATA SEQUENCE INSDLTGYGQ WEYNFQGNNS EGADAQTGNK TRLAFAGLKY ADVGSFDYGR DATA SEQUENCE NYGVVYDALG YTDMLPEFGG DTAYSDDFFV GRVGGVATYR NSNFFGLVDG DATA SEQUENCE LNFAVQYLGK NERDTARRSN GDGVGGSISY EYEGFGIVGA YGAADRTNLQ DATA SEQUENCE EAQPLGNGKK AEQWATGLKY DANNIYLAAN YGETRNATPI TNKFTNTSGF DATA SEQUENCE ANKTQDVLLV AQYQFDFGLR PSIAYTKSKA KDVEGIGDVD LVNYFEVGAT DATA SEQUENCE YYFNKNMSTY VDYIINQIDS DNKLGVGSDD TVAVGIVYQF 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.725 177.584 0.234 0.000 1.274 1 A CA 0.000 52.192 52.037 0.258 0.000 0.836 1 A CB 0.000 19.206 19.000 0.344 0.000 0.831 2 E N 3.053 123.352 120.200 0.165 0.000 2.292 2 E HA 0.263 4.613 4.350 0.001 0.000 0.265 2 E C 0.721 177.413 176.600 0.153 0.000 1.093 2 E CA 0.068 56.562 56.400 0.156 0.000 0.922 2 E CB 0.136 29.901 29.700 0.110 0.000 1.001 2 E HN 0.692 nan 8.360 nan 0.000 0.444 3 I N 2.418 123.100 120.570 0.187 0.000 3.883 3 I HA 0.275 4.446 4.170 0.001 0.000 0.326 3 I C -0.368 175.881 176.117 0.219 0.000 1.283 3 I CA -0.380 61.024 61.300 0.173 0.000 1.161 3 I CB 0.156 38.259 38.000 0.171 0.000 1.012 3 I HN 0.368 nan 8.210 nan 0.000 0.421 4 Y N 1.655 121.990 120.300 0.058 0.000 2.519 4 Y HA 0.556 5.106 4.550 0.001 0.000 0.336 4 Y C -1.674 174.251 175.900 0.042 0.000 1.089 4 Y CA -1.132 56.992 58.100 0.040 0.000 1.025 4 Y CB 1.542 40.019 38.460 0.028 0.000 1.318 4 Y HN 0.077 nan 8.280 nan 0.000 0.452 5 N N 4.723 123.106 118.700 -0.528 0.000 3.151 5 N HA 0.237 4.977 4.740 0.001 0.000 0.219 5 N C -2.340 172.930 175.510 -0.401 0.000 1.434 5 N CA -0.417 52.455 53.050 -0.296 0.000 0.767 5 N CB 0.565 38.993 38.487 -0.098 0.000 1.564 5 N HN 0.551 nan 8.380 nan 0.000 0.612 6 K N 1.516 121.664 120.400 -0.421 0.000 2.525 6 K HA 0.350 4.671 4.320 0.001 0.000 0.254 6 K C -0.886 175.696 176.600 -0.029 0.000 0.934 6 K CA -0.415 55.730 56.287 -0.237 0.000 0.802 6 K CB 1.454 33.759 32.500 -0.324 0.000 1.295 6 K HN 0.381 nan 8.250 nan 0.000 0.433 7 D N 1.030 121.428 120.400 -0.004 0.000 2.835 7 D HA -0.151 4.489 4.640 0.001 0.000 0.230 7 D C 0.741 177.074 176.300 0.055 0.000 1.130 7 D CA 1.760 55.782 54.000 0.037 0.000 0.738 7 D CB -1.219 39.618 40.800 0.062 0.000 1.090 7 D HN 1.018 nan 8.370 nan 0.000 0.433 8 G N -0.101 108.726 108.800 0.044 0.000 2.168 8 G HA2 -0.375 3.586 3.960 0.001 0.000 0.263 8 G HA3 -0.375 3.586 3.960 0.001 0.000 0.263 8 G C 0.102 175.054 174.900 0.087 0.000 0.977 8 G CA 0.491 45.626 45.100 0.059 0.000 0.659 8 G HN 0.660 nan 8.290 nan 0.000 0.533 9 N N 0.224 118.991 118.700 0.113 0.000 2.483 9 N HA 0.536 5.277 4.740 0.001 0.000 0.267 9 N C -0.357 175.285 175.510 0.220 0.000 0.998 9 N CA -0.678 52.471 53.050 0.165 0.000 0.918 9 N CB 0.732 39.330 38.487 0.185 0.000 1.215 9 N HN 0.581 nan 8.380 nan 0.000 0.500 10 K N 1.267 121.779 120.400 0.187 0.000 2.244 10 K HA 0.644 4.964 4.320 0.001 0.000 0.260 10 K C -1.270 175.465 176.600 0.226 0.000 0.951 10 K CA -0.858 55.553 56.287 0.208 0.000 0.826 10 K CB 1.690 34.263 32.500 0.123 0.000 1.108 10 K HN 0.065 nan 8.250 nan 0.000 0.433 11 V N 2.593 122.671 119.914 0.275 0.000 2.384 11 V HA 0.177 4.298 4.120 0.001 0.000 0.287 11 V C -0.925 175.307 176.094 0.230 0.000 1.020 11 V CA -0.625 61.799 62.300 0.205 0.000 0.850 11 V CB 1.402 33.275 31.823 0.083 0.000 0.987 11 V HN 0.883 nan 8.190 nan 0.000 0.436 12 D N 4.514 125.072 120.400 0.262 0.000 2.392 12 D HA 0.312 4.953 4.640 0.001 0.000 0.228 12 D C -0.778 175.762 176.300 0.401 0.000 1.074 12 D CA -0.395 53.777 54.000 0.287 0.000 0.838 12 D CB 1.657 42.595 40.800 0.229 0.000 1.067 12 D HN 0.370 nan 8.370 nan 0.000 0.511 13 L N 6.960 128.407 121.223 0.372 0.000 2.270 13 L HA 0.332 4.673 4.340 0.001 0.000 0.286 13 L C -1.106 176.033 176.870 0.447 0.000 1.059 13 L CA -0.501 54.578 54.840 0.399 0.000 0.839 13 L CB -0.242 42.024 42.059 0.345 0.000 1.221 13 L HN 0.329 nan 8.230 nan 0.000 0.431 14 Y N 3.137 123.507 120.300 0.117 0.000 2.654 14 Y HA 1.038 5.589 4.550 0.001 0.000 0.328 14 Y C 0.455 176.019 175.900 -0.560 0.000 1.174 14 Y CA -0.539 57.390 58.100 -0.284 0.000 1.293 14 Y CB 1.083 39.423 38.460 -0.200 0.000 1.464 14 Y HN 0.697 nan 8.280 nan 0.000 0.559 15 G N 0.193 108.486 108.800 -0.845 0.000 2.341 15 G HA2 0.454 4.414 3.960 0.001 0.000 0.293 15 G HA3 0.454 4.414 3.960 0.001 0.000 0.293 15 G C -2.187 172.439 174.900 -0.456 0.000 1.298 15 G CA -0.781 43.965 45.100 -0.590 0.000 0.868 15 G HN 1.140 nan 8.290 nan 0.000 0.540 16 K N -1.912 118.429 120.400 -0.098 0.000 2.639 16 K HA 0.720 5.040 4.320 0.001 0.000 0.279 16 K C -1.093 175.550 176.600 0.072 0.000 0.976 16 K CA -0.529 55.775 56.287 0.028 0.000 0.861 16 K CB 1.508 33.986 32.500 -0.037 0.000 1.436 16 K HN 1.875 nan 8.250 nan 0.000 0.400 17 A N 1.781 124.683 122.820 0.136 0.000 2.267 17 A HA 0.568 4.888 4.320 0.001 0.000 0.315 17 A C -0.896 176.658 177.584 -0.049 0.000 1.297 17 A CA -0.739 51.322 52.037 0.040 0.000 0.865 17 A CB 0.945 20.004 19.000 0.099 0.000 1.165 17 A HN 0.376 nan 8.150 nan 0.000 0.513 18 V N 3.158 122.920 119.914 -0.254 0.000 2.293 18 V HA 0.476 4.596 4.120 0.001 0.000 0.275 18 V C 0.972 176.961 176.094 -0.175 0.000 1.021 18 V CA -0.309 61.823 62.300 -0.279 0.000 0.815 18 V CB 1.168 32.619 31.823 -0.621 0.000 1.025 18 V HN 1.025 nan 8.190 nan 0.000 0.448 19 G N 4.705 113.465 108.800 -0.067 0.000 2.354 19 G HA2 0.484 4.445 3.960 0.001 0.000 0.266 19 G HA3 0.484 4.445 3.960 0.001 0.000 0.266 19 G C -0.978 173.921 174.900 -0.002 0.000 1.242 19 G CA 0.041 45.129 45.100 -0.021 0.000 0.923 19 G HN 0.495 nan 8.290 nan 0.000 0.476 20 L N 1.946 123.198 121.223 0.048 0.000 2.434 20 L HA 0.755 5.096 4.340 0.001 0.000 0.260 20 L C -1.072 175.873 176.870 0.126 0.000 0.983 20 L CA -1.109 53.792 54.840 0.102 0.000 0.820 20 L CB 2.469 44.634 42.059 0.177 0.000 1.361 20 L HN 0.695 nan 8.230 nan 0.000 0.410 21 H N 2.147 121.258 119.070 0.069 0.000 2.954 21 H HA 0.620 5.177 4.556 0.001 0.000 0.361 21 H C -1.768 173.619 175.328 0.099 0.000 1.122 21 H CA -0.362 55.657 56.048 -0.050 0.000 1.217 21 H CB 1.339 30.974 29.762 -0.211 0.000 1.776 21 H HN 0.468 nan 8.280 nan 0.000 0.533 22 Y N 3.740 123.725 120.300 -0.526 0.000 2.360 22 Y HA 0.358 4.908 4.550 0.001 0.000 0.337 22 Y C -0.851 174.835 175.900 -0.358 0.000 1.039 22 Y CA -1.105 56.863 58.100 -0.221 0.000 1.109 22 Y CB 0.821 39.225 38.460 -0.094 0.000 1.201 22 Y HN 0.498 nan 8.280 nan 0.000 0.458 23 F N 1.678 121.813 119.950 0.308 0.000 2.445 23 F HA 0.586 5.114 4.527 0.001 0.000 0.348 23 F C -0.017 175.888 175.800 0.176 0.000 1.125 23 F CA -0.320 57.826 58.000 0.244 0.000 0.983 23 F CB 1.538 40.661 39.000 0.205 0.000 1.198 23 F HN 0.254 nan 8.300 nan 0.000 0.436 24 S N 1.708 117.584 115.700 0.293 0.000 2.579 24 S HA 0.463 4.933 4.470 0.001 0.000 0.272 24 S C -0.978 173.724 174.600 0.169 0.000 1.141 24 S CA -1.375 56.949 58.200 0.206 0.000 0.843 24 S CB 2.184 65.474 63.200 0.150 0.000 1.122 24 S HN 0.551 nan 8.310 nan 0.000 0.468 25 K N 0.699 121.179 120.400 0.134 0.000 2.258 25 K HA 0.641 4.962 4.320 0.001 0.000 0.264 25 K C 0.811 177.464 176.600 0.087 0.000 1.007 25 K CA -0.044 56.308 56.287 0.108 0.000 0.941 25 K CB -0.156 32.398 32.500 0.090 0.000 0.966 25 K HN 0.982 nan 8.250 nan 0.000 0.480 26 G N 1.621 110.467 108.800 0.076 0.000 2.645 26 G HA2 -0.337 3.623 3.960 0.001 0.000 0.246 26 G HA3 -0.337 3.623 3.960 0.001 0.000 0.246 26 G C 0.284 175.219 174.900 0.058 0.000 1.322 26 G CA 0.207 45.343 45.100 0.060 0.000 0.898 26 G HN 0.764 nan 8.290 nan 0.000 0.573 27 N N 1.802 120.527 118.700 0.043 0.000 2.519 27 N HA 0.050 4.791 4.740 0.001 0.000 0.186 27 N C 2.183 177.712 175.510 0.030 0.000 1.062 27 N CA 2.370 55.439 53.050 0.032 0.000 0.910 27 N CB -0.522 37.978 38.487 0.020 0.000 0.958 27 N HN 2.061 nan 8.380 nan 0.000 0.445 28 G N 0.533 109.357 108.800 0.041 0.000 2.176 28 G HA2 -0.323 3.638 3.960 0.001 0.000 0.253 28 G HA3 -0.323 3.638 3.960 0.001 0.000 0.253 28 G C 0.710 175.623 174.900 0.021 0.000 0.979 28 G CA 0.561 45.688 45.100 0.044 0.000 0.641 28 G HN 0.532 nan 8.290 nan 0.000 0.530 29 E N 0.218 120.425 120.200 0.012 0.000 2.268 29 E HA -0.047 4.304 4.350 0.001 0.000 0.195 29 E C 1.828 178.424 176.600 -0.007 0.000 0.995 29 E CA 1.031 57.428 56.400 -0.005 0.000 0.836 29 E CB -0.208 29.489 29.700 -0.004 0.000 0.763 29 E HN 0.623 nan 8.360 nan 0.000 0.491 30 N N 0.421 119.127 118.700 0.011 0.000 2.236 30 N HA -0.021 4.719 4.740 0.001 0.000 0.196 30 N C 0.087 175.610 175.510 0.022 0.000 1.114 30 N CA 0.145 53.204 53.050 0.014 0.000 0.859 30 N CB 0.477 38.981 38.487 0.029 0.000 0.982 30 N HN 0.073 nan 8.380 nan 0.000 0.493 31 S N -0.799 114.916 115.700 0.026 0.000 2.686 31 S HA 0.043 4.513 4.470 0.001 0.000 0.270 31 S C 1.033 175.647 174.600 0.024 0.000 1.194 31 S CA -0.663 57.562 58.200 0.042 0.000 0.990 31 S CB 0.507 63.744 63.200 0.061 0.000 1.029 31 S HN 0.274 nan 8.310 nan 0.000 0.560 32 Y N 0.783 121.016 120.300 -0.112 0.000 2.184 32 Y HA 0.220 4.771 4.550 0.001 0.000 0.290 32 Y C 2.012 177.794 175.900 -0.198 0.000 1.129 32 Y CA 1.834 59.823 58.100 -0.185 0.000 1.144 32 Y CB -0.802 37.466 38.460 -0.320 0.000 0.995 32 Y HN 0.735 nan 8.280 nan 0.000 0.513 33 G N -1.058 107.569 108.800 -0.288 0.000 3.079 33 G HA2 0.450 4.410 3.960 0.001 0.000 0.233 33 G HA3 0.450 4.410 3.960 0.001 0.000 0.233 33 G C 0.454 175.447 174.900 0.154 0.000 1.062 33 G CA 0.320 45.278 45.100 -0.237 0.000 0.809 33 G HN 0.912 nan 8.290 nan 0.000 0.535 34 G N -0.131 108.729 108.800 0.101 0.000 2.500 34 G HA2 -0.081 3.880 3.960 0.001 0.000 0.209 34 G HA3 -0.081 3.880 3.960 0.001 0.000 0.209 34 G C -1.053 173.950 174.900 0.172 0.000 1.283 34 G CA -0.147 45.022 45.100 0.114 0.000 0.960 34 G HN 0.764 nan 8.290 nan 0.000 0.528 35 N N 0.206 118.949 118.700 0.071 0.000 2.493 35 N HA 0.608 5.348 4.740 0.001 0.000 0.279 35 N C -0.082 175.340 175.510 -0.146 0.000 1.082 35 N CA 0.885 53.944 53.050 0.017 0.000 0.963 35 N CB 1.616 40.134 38.487 0.051 0.000 1.627 35 N HN 2.563 nan 8.380 nan 0.000 0.499 36 G N 2.031 110.590 108.800 -0.403 0.000 2.353 36 G HA2 -0.116 3.845 3.960 0.001 0.000 0.615 36 G HA3 -0.116 3.845 3.960 0.001 0.000 0.615 36 G C -1.320 173.071 174.900 -0.849 0.000 1.280 36 G CA -0.792 43.947 45.100 -0.602 0.000 1.000 36 G HN 0.642 nan 8.290 nan 0.000 0.516 37 D N -0.065 120.040 120.400 -0.492 0.000 2.533 37 D HA 0.344 4.985 4.640 0.001 0.000 0.236 37 D C 1.244 177.376 176.300 -0.280 0.000 1.137 37 D CA 0.397 54.244 54.000 -0.255 0.000 0.867 37 D CB 0.352 41.122 40.800 -0.051 0.000 1.170 37 D HN 0.328 nan 8.370 nan 0.000 0.474 38 M N 2.429 121.892 119.600 -0.229 0.000 2.625 38 M HA 0.073 4.554 4.480 0.001 0.000 0.396 38 M C -0.154 176.159 176.300 0.020 0.000 1.174 38 M CA -0.307 54.853 55.300 -0.234 0.000 0.898 38 M CB -0.223 32.046 32.600 -0.552 0.000 1.450 38 M HN 0.210 nan 8.290 nan 0.000 0.522 39 T N 2.525 117.105 114.554 0.043 0.000 2.946 39 T HA 0.230 4.580 4.350 0.001 0.000 0.311 39 T C -0.413 174.401 174.700 0.191 0.000 1.063 39 T CA 0.683 62.836 62.100 0.090 0.000 1.139 39 T CB 0.092 68.984 68.868 0.040 0.000 0.994 39 T HN 0.430 nan 8.240 nan 0.000 0.547 40 Y N -0.777 119.539 120.300 0.026 0.000 2.713 40 Y HA 0.717 5.267 4.550 0.001 0.000 0.335 40 Y C -1.140 174.811 175.900 0.084 0.000 1.222 40 Y CA -1.783 56.346 58.100 0.048 0.000 1.061 40 Y CB 0.691 39.160 38.460 0.016 0.000 1.314 40 Y HN 0.781 nan 8.280 nan 0.000 0.453 41 A N 1.987 124.919 122.820 0.187 0.000 2.479 41 A HA 0.970 5.291 4.320 0.001 0.000 0.296 41 A C -1.267 176.488 177.584 0.285 0.000 1.121 41 A CA -1.202 50.905 52.037 0.117 0.000 0.743 41 A CB 1.904 20.986 19.000 0.137 0.000 1.323 41 A HN 0.668 nan 8.150 nan 0.000 0.415 42 R N -0.489 120.121 120.500 0.183 0.000 2.807 42 R HA 0.794 5.135 4.340 0.001 0.000 0.276 42 R C -1.887 174.463 176.300 0.084 0.000 0.979 42 R CA -0.707 55.479 56.100 0.144 0.000 0.928 42 R CB 1.705 32.047 30.300 0.069 0.000 1.191 42 R HN 0.668 nan 8.270 nan 0.000 0.471 43 L N -0.645 120.575 121.223 -0.005 0.000 2.466 43 L HA 0.811 5.152 4.340 0.001 0.000 0.258 43 L C -0.746 175.832 176.870 -0.487 0.000 0.973 43 L CA -0.038 54.739 54.840 -0.105 0.000 0.826 43 L CB 2.484 44.681 42.059 0.231 0.000 1.372 43 L HN 0.800 nan 8.230 nan 0.000 0.409 44 G N 1.823 110.267 108.800 -0.594 0.000 2.349 44 G HA2 0.552 4.513 3.960 0.001 0.000 0.294 44 G HA3 0.552 4.513 3.960 0.001 0.000 0.294 44 G C -2.154 172.554 174.900 -0.321 0.000 1.380 44 G CA -0.113 44.571 45.100 -0.693 0.000 0.811 44 G HN 1.073 nan 8.290 nan 0.000 0.519 45 F N -0.780 119.238 119.950 0.114 0.000 2.588 45 F HA 0.780 5.308 4.527 0.001 0.000 0.314 45 F C -0.810 175.198 175.800 0.347 0.000 1.134 45 F CA -1.723 56.454 58.000 0.295 0.000 0.961 45 F CB 1.534 40.673 39.000 0.232 0.000 1.239 45 F HN 0.385 nan 8.300 nan 0.000 0.448 46 K N 3.013 123.754 120.400 0.570 0.000 2.253 46 K HA 0.649 4.970 4.320 0.001 0.000 0.277 46 K C -0.043 176.789 176.600 0.386 0.000 1.053 46 K CA -0.740 55.767 56.287 0.365 0.000 0.892 46 K CB 1.848 34.453 32.500 0.176 0.000 1.102 46 K HN 0.984 nan 8.250 nan 0.000 0.469 47 G N 2.267 111.307 108.800 0.400 0.000 2.372 47 G HA2 0.321 4.282 3.960 0.001 0.000 0.323 47 G HA3 0.321 4.282 3.960 0.001 0.000 0.323 47 G C -1.189 173.866 174.900 0.259 0.000 1.152 47 G CA -0.316 44.954 45.100 0.284 0.000 0.906 47 G HN 0.625 nan 8.290 nan 0.000 0.460 48 E N 0.796 121.121 120.200 0.209 0.000 2.274 48 E HA 0.488 4.838 4.350 0.001 0.000 0.269 48 E C -1.432 175.268 176.600 0.168 0.000 0.891 48 E CA -0.608 55.917 56.400 0.207 0.000 0.784 48 E CB 2.135 31.936 29.700 0.167 0.000 1.225 48 E HN 0.390 nan 8.360 nan 0.000 0.412 49 T N 3.349 118.004 114.554 0.168 0.000 2.848 49 T HA 0.263 4.614 4.350 0.001 0.000 0.285 49 T C -1.035 173.743 174.700 0.130 0.000 0.995 49 T CA -0.543 61.637 62.100 0.134 0.000 0.970 49 T CB 1.276 70.212 68.868 0.114 0.000 0.976 49 T HN 0.450 nan 8.240 nan 0.000 0.441 50 Q N 5.035 124.900 119.800 0.108 0.000 2.389 50 Q HA 0.312 4.653 4.340 0.001 0.000 0.244 50 Q C 1.111 177.165 176.000 0.090 0.000 1.056 50 Q CA -0.285 55.579 55.803 0.102 0.000 0.908 50 Q CB 0.970 29.760 28.738 0.086 0.000 1.273 50 Q HN 0.736 nan 8.270 nan 0.000 0.471 51 I N 1.462 122.088 120.570 0.094 0.000 2.493 51 I HA -0.261 3.910 4.170 0.001 0.000 0.254 51 I C 0.680 176.840 176.117 0.071 0.000 1.160 51 I CA 1.023 62.367 61.300 0.074 0.000 1.445 51 I CB -0.289 37.750 38.000 0.066 0.000 1.086 51 I HN 0.688 nan 8.210 nan 0.000 0.433 52 N N -2.854 115.899 118.700 0.087 0.000 3.505 52 N HA 0.056 4.796 4.740 0.001 0.000 0.349 52 N C 0.244 175.812 175.510 0.097 0.000 1.491 52 N CA -0.133 52.968 53.050 0.084 0.000 0.859 52 N CB 0.214 38.751 38.487 0.083 0.000 2.068 52 N HN -0.321 nan 8.380 nan 0.000 0.500 53 S N -0.902 114.855 115.700 0.096 0.000 2.382 53 S HA -0.050 4.421 4.470 0.001 0.000 0.228 53 S C 0.199 174.864 174.600 0.108 0.000 1.027 53 S CA 1.559 59.812 58.200 0.089 0.000 0.991 53 S CB -0.513 62.732 63.200 0.075 0.000 0.823 53 S HN 0.571 nan 8.310 nan 0.000 0.469 54 D N -0.387 120.111 120.400 0.164 0.000 2.423 54 D HA 0.197 4.837 4.640 0.001 0.000 0.212 54 D C -0.068 176.423 176.300 0.319 0.000 1.060 54 D CA 0.048 54.170 54.000 0.204 0.000 0.872 54 D CB 0.127 41.065 40.800 0.230 0.000 1.012 54 D HN 0.204 nan 8.370 nan 0.000 0.503 55 L N 1.289 122.683 121.223 0.285 0.000 2.282 55 L HA 0.336 4.676 4.340 0.001 0.000 0.288 55 L C -0.534 176.449 176.870 0.187 0.000 1.033 55 L CA 0.203 55.192 54.840 0.249 0.000 0.807 55 L CB 1.738 43.872 42.059 0.126 0.000 1.209 55 L HN -0.293 nan 8.230 nan 0.000 0.423 56 T N 3.808 118.491 114.554 0.216 0.000 2.841 56 T HA 0.669 5.019 4.350 0.001 0.000 0.285 56 T C -0.034 174.835 174.700 0.281 0.000 0.991 56 T CA -0.539 61.694 62.100 0.222 0.000 0.966 56 T CB 1.404 70.400 68.868 0.214 0.000 0.962 56 T HN 0.760 nan 8.240 nan 0.000 0.438 57 G N 2.386 111.322 108.800 0.228 0.000 2.371 57 G HA2 0.679 4.640 3.960 0.001 0.000 0.326 57 G HA3 0.679 4.640 3.960 0.001 0.000 0.326 57 G C -1.299 173.769 174.900 0.281 0.000 1.127 57 G CA -0.654 44.558 45.100 0.186 0.000 0.885 57 G HN 0.722 nan 8.290 nan 0.000 0.477 58 Y N -0.714 119.674 120.300 0.147 0.000 2.597 58 Y HA 0.822 5.373 4.550 0.001 0.000 0.340 58 Y C -0.009 175.988 175.900 0.161 0.000 1.097 58 Y CA -1.413 56.778 58.100 0.153 0.000 1.037 58 Y CB 1.517 40.073 38.460 0.160 0.000 1.305 58 Y HN 0.848 nan 8.280 nan 0.000 0.463 59 G N 0.941 109.897 108.800 0.261 0.000 2.696 59 G HA2 0.556 4.516 3.960 0.001 0.000 0.295 59 G HA3 0.556 4.516 3.960 0.001 0.000 0.295 59 G C -2.422 172.545 174.900 0.112 0.000 1.398 59 G CA -0.981 44.205 45.100 0.144 0.000 0.920 59 G HN 0.849 nan 8.290 nan 0.000 0.492 60 Q N -0.473 119.162 119.800 -0.276 0.000 2.377 60 Q HA 0.561 4.902 4.340 0.001 0.000 0.279 60 Q C -2.328 173.335 176.000 -0.560 0.000 1.049 60 Q CA -0.959 54.577 55.803 -0.445 0.000 0.825 60 Q CB 2.976 31.400 28.738 -0.524 0.000 1.401 60 Q HN 0.665 nan 8.270 nan 0.000 0.404 61 W N 3.159 123.895 121.300 -0.940 0.000 3.259 61 W HA 0.510 5.170 4.660 0.001 0.000 0.331 61 W C -1.961 174.292 176.519 -0.442 0.000 1.144 61 W CA -0.265 56.666 57.345 -0.691 0.000 1.227 61 W CB 1.515 30.488 29.460 -0.813 0.000 1.371 61 W HN 0.660 nan 8.180 nan 0.000 0.491 62 E N 5.543 125.145 120.200 -0.997 0.000 2.260 62 E HA 0.271 4.621 4.350 0.001 0.000 0.266 62 E C -2.176 173.857 176.600 -0.944 0.000 0.887 62 E CA -0.728 55.145 56.400 -0.877 0.000 0.777 62 E CB 1.748 31.262 29.700 -0.310 0.000 1.205 62 E HN 0.515 nan 8.360 nan 0.000 0.414 63 Y N 3.209 122.833 120.300 -1.127 0.000 2.528 63 Y HA 0.475 5.025 4.550 0.001 0.000 0.335 63 Y C -0.864 174.728 175.900 -0.513 0.000 1.093 63 Y CA -0.834 56.777 58.100 -0.814 0.000 1.134 63 Y CB 1.782 39.739 38.460 -0.837 0.000 1.253 63 Y HN 0.598 nan 8.280 nan 0.000 0.478 64 N N 2.900 121.085 118.700 -0.859 0.000 2.531 64 N HA 0.328 5.068 4.740 0.001 0.000 0.268 64 N C -2.205 173.050 175.510 -0.426 0.000 1.023 64 N CA -0.343 52.441 53.050 -0.443 0.000 0.896 64 N CB 0.357 38.603 38.487 -0.401 0.000 1.233 64 N HN 0.372 nan 8.380 nan 0.000 0.512 65 F N 1.901 121.931 119.950 0.132 0.000 2.391 65 F HA 0.357 4.885 4.527 0.001 0.000 0.359 65 F C 0.778 176.657 175.800 0.133 0.000 1.122 65 F CA -0.683 57.423 58.000 0.176 0.000 1.120 65 F CB 1.102 40.223 39.000 0.201 0.000 1.142 65 F HN 0.220 nan 8.300 nan 0.000 0.483 66 Q N 1.760 121.690 119.800 0.216 0.000 2.373 66 Q HA 0.258 4.599 4.340 0.001 0.000 0.255 66 Q C 0.931 177.030 176.000 0.166 0.000 0.980 66 Q CA 0.164 56.061 55.803 0.157 0.000 0.882 66 Q CB 1.521 30.291 28.738 0.054 0.000 1.249 66 Q HN 0.954 nan 8.270 nan 0.000 0.438 67 G N 1.357 110.238 108.800 0.136 0.000 3.228 67 G HA2 -0.070 3.890 3.960 0.001 0.000 0.245 67 G HA3 -0.070 3.890 3.960 0.001 0.000 0.245 67 G C 0.480 175.412 174.900 0.053 0.000 1.051 67 G CA -0.201 44.955 45.100 0.093 0.000 0.809 67 G HN 0.593 nan 8.290 nan 0.000 0.531 68 N N 0.216 118.939 118.700 0.037 0.000 2.235 68 N HA 0.092 4.833 4.740 0.001 0.000 0.209 68 N C -0.190 175.319 175.510 -0.001 0.000 1.122 68 N CA -0.510 52.542 53.050 0.003 0.000 0.845 68 N CB -0.033 38.433 38.487 -0.035 0.000 1.004 68 N HN -0.036 nan 8.380 nan 0.000 0.499 69 N N 0.418 119.127 118.700 0.015 0.000 2.495 69 N HA 0.190 4.930 4.740 0.001 0.000 0.280 69 N C 0.250 175.770 175.510 0.017 0.000 1.168 69 N CA -0.383 52.675 53.050 0.013 0.000 0.978 69 N CB 1.474 39.974 38.487 0.023 0.000 1.191 69 N HN 0.316 nan 8.380 nan 0.000 0.497 70 S N -0.377 115.331 115.700 0.012 0.000 2.652 70 S HA 0.204 4.674 4.470 0.001 0.000 0.267 70 S C 0.489 175.100 174.600 0.019 0.000 1.201 70 S CA -0.325 57.883 58.200 0.013 0.000 0.996 70 S CB 0.585 63.790 63.200 0.008 0.000 1.054 70 S HN 0.527 nan 8.310 nan 0.000 0.561 71 E N -0.104 120.105 120.200 0.016 0.000 2.444 71 E HA 0.222 4.573 4.350 0.001 0.000 0.191 71 E C 1.036 177.646 176.600 0.016 0.000 1.041 71 E CA -0.067 56.344 56.400 0.018 0.000 0.883 71 E CB 0.170 29.878 29.700 0.014 0.000 1.024 71 E HN 0.700 nan 8.360 nan 0.000 0.470 72 G N 1.040 109.847 108.800 0.013 0.000 3.137 72 G HA2 0.237 4.197 3.960 0.001 0.000 0.163 72 G HA3 0.237 4.197 3.960 0.001 0.000 0.163 72 G C 1.147 176.054 174.900 0.012 0.000 1.602 72 G CA 0.310 45.416 45.100 0.010 0.000 1.067 72 G HN 0.173 nan 8.290 nan 0.000 0.568 73 A N 0.397 123.222 122.820 0.008 0.000 1.930 73 A HA -0.008 4.313 4.320 0.001 0.000 0.217 73 A C 1.754 179.343 177.584 0.008 0.000 1.175 73 A CA 2.236 54.278 52.037 0.007 0.000 0.627 73 A CB -0.490 18.511 19.000 0.003 0.000 0.815 73 A HN 0.544 nan 8.150 nan 0.000 0.443 74 D N -0.185 120.219 120.400 0.007 0.000 2.352 74 D HA 0.346 4.987 4.640 0.001 0.000 0.236 74 D C 1.273 177.582 176.300 0.015 0.000 1.148 74 D CA 0.623 54.626 54.000 0.005 0.000 0.844 74 D CB -0.292 40.507 40.800 -0.002 0.000 0.933 74 D HN 0.306 nan 8.370 nan 0.000 0.507 75 A N 0.573 123.408 122.820 0.025 0.000 1.986 75 A HA -0.235 4.086 4.320 0.001 0.000 0.220 75 A C 2.087 179.705 177.584 0.057 0.000 1.171 75 A CA 1.244 53.306 52.037 0.042 0.000 0.640 75 A CB -0.224 18.804 19.000 0.046 0.000 0.811 75 A HN 0.133 nan 8.150 nan 0.000 0.451 76 Q N -0.457 119.370 119.800 0.045 0.000 2.402 76 Q HA 0.034 4.375 4.340 0.001 0.000 0.206 76 Q C 0.180 176.192 176.000 0.020 0.000 0.919 76 Q CA 0.404 56.238 55.803 0.051 0.000 0.923 76 Q CB -0.628 28.136 28.738 0.044 0.000 1.048 76 Q HN 0.523 nan 8.270 nan 0.000 0.515 77 T N 1.288 115.843 114.554 0.003 0.000 2.738 77 T HA 0.203 4.554 4.350 0.001 0.000 0.277 77 T C 1.143 175.818 174.700 -0.041 0.000 0.981 77 T CA 1.200 63.285 62.100 -0.024 0.000 1.211 77 T CB -0.001 68.850 68.868 -0.028 0.000 0.932 77 T HN 0.585 nan 8.240 nan 0.000 0.522 78 G N 4.087 112.844 108.800 -0.072 0.000 2.259 78 G HA2 -0.233 3.728 3.960 0.001 0.000 0.217 78 G HA3 -0.233 3.728 3.960 0.001 0.000 0.217 78 G C 0.167 174.968 174.900 -0.164 0.000 1.001 78 G CA -0.666 44.367 45.100 -0.112 0.000 0.627 78 G HN 0.622 nan 8.290 nan 0.000 0.501 79 N N 2.031 120.651 118.700 -0.135 0.000 2.492 79 N HA 0.521 5.261 4.740 0.001 0.000 0.260 79 N C 0.260 175.534 175.510 -0.394 0.000 1.215 79 N CA 1.004 53.902 53.050 -0.255 0.000 0.923 79 N CB 0.830 39.301 38.487 -0.027 0.000 1.092 79 N HN 0.942 nan 8.380 nan 0.000 0.448 80 K N -1.639 118.248 120.400 -0.856 0.000 2.703 80 K HA 0.244 4.565 4.320 0.001 0.000 0.285 80 K C -1.578 174.405 176.600 -1.028 0.000 1.014 80 K CA -0.809 55.061 56.287 -0.694 0.000 0.858 80 K CB 0.188 32.449 32.500 -0.399 0.000 1.467 80 K HN 0.226 nan 8.250 nan 0.000 0.383 81 T N 2.295 116.575 114.554 -0.457 0.000 2.749 81 T HA 0.230 4.580 4.350 0.001 0.000 0.295 81 T C 0.947 175.474 174.700 -0.289 0.000 0.936 81 T CA -0.414 61.533 62.100 -0.256 0.000 1.060 81 T CB 0.911 69.860 68.868 0.134 0.000 0.904 81 T HN 0.493 nan 8.240 nan 0.000 0.500 82 R N 2.156 122.443 120.500 -0.355 0.000 2.090 82 R HA 0.300 4.641 4.340 0.001 0.000 0.219 82 R C 0.184 176.352 176.300 -0.220 0.000 1.100 82 R CA 0.666 56.589 56.100 -0.295 0.000 0.991 82 R CB 0.145 30.271 30.300 -0.290 0.000 0.893 82 R HN 0.444 nan 8.270 nan 0.000 0.443 83 L N -0.709 120.399 121.223 -0.193 0.000 2.388 83 L HA 0.700 5.040 4.340 0.001 0.000 0.264 83 L C -1.313 175.531 176.870 -0.043 0.000 0.998 83 L CA -1.049 53.757 54.840 -0.056 0.000 0.817 83 L CB 2.465 44.537 42.059 0.023 0.000 1.338 83 L HN -0.011 nan 8.230 nan 0.000 0.414 84 A N 3.172 126.033 122.820 0.070 0.000 2.483 84 A HA 0.660 4.981 4.320 0.001 0.000 0.298 84 A C -1.259 176.396 177.584 0.119 0.000 1.052 84 A CA -0.396 51.675 52.037 0.057 0.000 0.978 84 A CB 0.260 19.365 19.000 0.174 0.000 1.506 84 A HN 0.627 nan 8.150 nan 0.000 0.388 85 F N -0.447 119.530 119.950 0.044 0.000 2.741 85 F HA 0.961 5.488 4.527 0.001 0.000 0.313 85 F C -0.354 175.472 175.800 0.044 0.000 1.153 85 F CA -0.771 57.239 58.000 0.017 0.000 0.931 85 F CB 1.015 40.002 39.000 -0.020 0.000 1.335 85 F HN 1.144 nan 8.300 nan 0.000 0.460 86 A N 0.244 123.222 122.820 0.264 0.000 2.539 86 A HA 1.005 5.325 4.320 0.001 0.000 0.296 86 A C -0.657 176.869 177.584 -0.095 0.000 1.073 86 A CA -0.310 51.757 52.037 0.050 0.000 0.700 86 A CB 1.433 20.454 19.000 0.035 0.000 1.296 86 A HN 2.116 nan 8.150 nan 0.000 0.405 87 G N -0.751 107.702 108.800 -0.578 0.000 2.554 87 G HA2 0.607 4.567 3.960 0.001 0.000 0.306 87 G HA3 0.607 4.567 3.960 0.001 0.000 0.306 87 G C -2.031 172.525 174.900 -0.573 0.000 1.320 87 G CA -0.598 44.162 45.100 -0.566 0.000 0.800 87 G HN 0.922 nan 8.290 nan 0.000 0.481 88 L N -0.002 121.239 121.223 0.030 0.000 2.408 88 L HA 0.552 4.893 4.340 0.001 0.000 0.268 88 L C -0.496 176.652 176.870 0.464 0.000 0.986 88 L CA -0.855 54.146 54.840 0.268 0.000 0.820 88 L CB 2.627 44.803 42.059 0.195 0.000 1.303 88 L HN 0.395 nan 8.230 nan 0.000 0.411 89 K N 2.117 122.786 120.400 0.449 0.000 2.182 89 K HA 0.542 4.862 4.320 0.001 0.000 0.262 89 K C -1.581 175.228 176.600 0.348 0.000 0.957 89 K CA -0.755 55.729 56.287 0.328 0.000 0.842 89 K CB 2.087 34.712 32.500 0.208 0.000 1.099 89 K HN 0.301 nan 8.250 nan 0.000 0.438 90 Y N 2.340 122.728 120.300 0.147 0.000 2.327 90 Y HA 0.391 4.941 4.550 0.001 0.000 0.325 90 Y C 0.434 176.400 175.900 0.111 0.000 0.999 90 Y CA -0.459 57.717 58.100 0.127 0.000 1.195 90 Y CB 0.528 39.068 38.460 0.134 0.000 1.132 90 Y HN 0.948 nan 8.280 nan 0.000 0.455 91 A N 3.870 126.579 122.820 -0.184 0.000 5.273 91 A HA -0.350 3.970 4.320 0.001 0.000 0.350 91 A C 0.944 178.452 177.584 -0.126 0.000 1.652 91 A CA 2.385 54.262 52.037 -0.267 0.000 0.709 91 A CB -1.549 17.097 19.000 -0.589 0.000 1.486 91 A HN 0.728 nan 8.150 nan 0.000 0.411 92 D N -0.914 119.413 120.400 -0.122 0.000 2.538 92 D HA 0.383 5.024 4.640 0.001 0.000 0.231 92 D C 1.324 177.692 176.300 0.114 0.000 1.229 92 D CA 0.711 54.716 54.000 0.009 0.000 0.828 92 D CB 0.359 41.194 40.800 0.058 0.000 1.035 92 D HN 0.268 nan 8.370 nan 0.000 0.495 93 V N -0.224 119.738 119.914 0.079 0.000 2.649 93 V HA 0.279 4.399 4.120 0.001 0.000 0.248 93 V C 1.412 177.676 176.094 0.284 0.000 1.054 93 V CA 1.018 63.481 62.300 0.271 0.000 1.073 93 V CB -0.279 31.703 31.823 0.266 0.000 0.699 93 V HN 0.370 nan 8.190 nan 0.000 0.463 94 G N 0.262 109.146 108.800 0.140 0.000 2.353 94 G HA2 0.179 4.139 3.960 0.001 0.000 0.615 94 G HA3 0.179 4.139 3.960 0.001 0.000 0.615 94 G C -0.489 174.487 174.900 0.126 0.000 1.280 94 G CA -0.224 44.873 45.100 -0.005 0.000 1.000 94 G HN 0.921 nan 8.290 nan 0.000 0.516 95 S N -1.296 114.403 115.700 -0.001 0.000 2.599 95 S HA 0.898 5.368 4.470 0.001 0.000 0.294 95 S C -1.067 173.732 174.600 0.332 0.000 1.094 95 S CA -0.404 57.915 58.200 0.198 0.000 0.931 95 S CB 2.525 65.802 63.200 0.129 0.000 1.093 95 S HN 2.057 nan 8.310 nan 0.000 0.488 96 F N 1.516 121.621 119.950 0.258 0.000 2.588 96 F HA 0.624 5.152 4.527 0.001 0.000 0.314 96 F C -2.105 173.817 175.800 0.204 0.000 1.134 96 F CA -0.417 57.733 58.000 0.250 0.000 0.961 96 F CB 1.601 40.761 39.000 0.266 0.000 1.239 96 F HN 0.936 nan 8.300 nan 0.000 0.448 97 D N 3.458 123.469 120.400 -0.649 0.000 2.596 97 D HA 0.418 5.059 4.640 0.001 0.000 0.234 97 D C -2.060 173.920 176.300 -0.533 0.000 1.181 97 D CA -0.559 53.178 54.000 -0.438 0.000 0.856 97 D CB 1.991 42.748 40.800 -0.071 0.000 1.498 97 D HN 0.499 nan 8.370 nan 0.000 0.446 98 Y N 0.015 120.137 120.300 -0.296 0.000 2.524 98 Y HA 0.672 5.223 4.550 0.001 0.000 0.347 98 Y C 0.185 176.113 175.900 0.046 0.000 1.005 98 Y CA 0.564 58.576 58.100 -0.147 0.000 1.025 98 Y CB 1.940 40.367 38.460 -0.056 0.000 1.275 98 Y HN 1.023 nan 8.280 nan 0.000 0.460 99 G N 3.725 112.032 108.800 -0.821 0.000 2.260 99 G HA2 -0.000 3.960 3.960 0.001 0.000 0.250 99 G HA3 -0.000 3.960 3.960 0.001 0.000 0.250 99 G C -1.665 173.053 174.900 -0.303 0.000 1.340 99 G CA -1.022 43.814 45.100 -0.440 0.000 1.056 99 G HN 0.747 nan 8.290 nan 0.000 0.471 100 R N 1.135 121.592 120.500 -0.072 0.000 2.205 100 R HA 0.533 4.874 4.340 0.001 0.000 0.342 100 R C -0.471 175.847 176.300 0.030 0.000 1.058 100 R CA -0.367 55.694 56.100 -0.066 0.000 0.904 100 R CB -0.002 30.266 30.300 -0.053 0.000 1.089 100 R HN 0.553 nan 8.270 nan 0.000 0.471 101 N N 2.430 121.070 118.700 -0.101 0.000 2.831 101 N HA 0.214 4.954 4.740 0.001 0.000 0.276 101 N C -1.480 173.937 175.510 -0.154 0.000 1.416 101 N CA -0.725 52.251 53.050 -0.122 0.000 0.799 101 N CB 0.736 38.976 38.487 -0.412 0.000 1.554 101 N HN 0.275 nan 8.380 nan 0.000 0.541 102 Y N 0.010 120.221 120.300 -0.148 0.000 2.397 102 Y HA 0.327 4.877 4.550 0.001 0.000 0.335 102 Y C 1.565 177.445 175.900 -0.033 0.000 1.213 102 Y CA 0.259 58.285 58.100 -0.124 0.000 1.391 102 Y CB 0.493 38.876 38.460 -0.128 0.000 1.293 102 Y HN 0.446 nan 8.280 nan 0.000 0.557 103 G N 0.848 109.748 108.800 0.167 0.000 2.467 103 G HA2 0.314 4.275 3.960 0.001 0.000 0.257 103 G HA3 0.314 4.275 3.960 0.001 0.000 0.257 103 G C 0.907 175.982 174.900 0.292 0.000 1.227 103 G CA -0.291 44.956 45.100 0.245 0.000 0.835 103 G HN 0.759 nan 8.290 nan 0.000 0.556 104 V N 1.338 121.410 119.914 0.262 0.000 2.324 104 V HA -0.200 3.921 4.120 0.001 0.000 0.250 104 V C 2.615 178.794 176.094 0.141 0.000 1.060 104 V CA 1.840 64.230 62.300 0.150 0.000 1.042 104 V CB -1.122 30.735 31.823 0.057 0.000 0.650 104 V HN 0.405 nan 8.190 nan 0.000 0.450 105 V N -0.599 119.416 119.914 0.169 0.000 3.026 105 V HA -0.190 3.930 4.120 0.001 0.000 0.265 105 V C 2.251 178.433 176.094 0.146 0.000 1.121 105 V CA 1.973 64.350 62.300 0.130 0.000 1.142 105 V CB -1.364 30.541 31.823 0.137 0.000 0.730 105 V HN 0.704 nan 8.190 nan 0.000 0.503 106 Y N 1.196 121.552 120.300 0.094 0.000 2.457 106 Y HA -0.115 4.436 4.550 0.001 0.000 0.292 106 Y C 2.152 178.059 175.900 0.013 0.000 1.125 106 Y CA 1.028 59.178 58.100 0.082 0.000 1.254 106 Y CB -0.102 38.470 38.460 0.186 0.000 1.012 106 Y HN 0.324 nan 8.280 nan 0.000 0.555 107 D N 0.259 120.668 120.400 0.015 0.000 2.172 107 D HA -0.258 4.383 4.640 0.001 0.000 0.196 107 D C 2.112 178.258 176.300 -0.256 0.000 0.999 107 D CA 1.592 55.539 54.000 -0.088 0.000 0.856 107 D CB -0.322 40.464 40.800 -0.023 0.000 0.934 107 D HN 0.517 nan 8.370 nan 0.000 0.453 108 A N 0.398 123.063 122.820 -0.257 0.000 1.844 108 A HA 0.021 4.342 4.320 0.001 0.000 0.212 108 A C 2.384 179.735 177.584 -0.388 0.000 1.221 108 A CA 0.344 52.145 52.037 -0.393 0.000 0.607 108 A CB -0.801 18.079 19.000 -0.199 0.000 0.878 108 A HN 0.162 nan 8.150 nan 0.000 0.451 109 L N 0.123 121.178 121.223 -0.279 0.000 2.189 109 L HA -0.189 4.151 4.340 0.001 0.000 0.214 109 L C 2.669 179.319 176.870 -0.365 0.000 1.097 109 L CA 0.906 55.603 54.840 -0.239 0.000 0.764 109 L CB -0.861 41.131 42.059 -0.112 0.000 0.900 109 L HN 0.530 nan 8.230 nan 0.000 0.436 110 G N -0.886 107.478 108.800 -0.726 0.000 2.475 110 G HA2 -0.313 3.647 3.960 0.001 0.000 0.220 110 G HA3 -0.313 3.647 3.960 0.001 0.000 0.220 110 G C 1.266 176.142 174.900 -0.040 0.000 1.125 110 G CA 0.541 45.255 45.100 -0.644 0.000 0.755 110 G HN 0.237 nan 8.290 nan 0.000 0.565 111 Y N 1.753 121.968 120.300 -0.142 0.000 2.114 111 Y HA -0.174 4.377 4.550 0.001 0.000 0.282 111 Y C 3.250 179.220 175.900 0.115 0.000 1.165 111 Y CA 1.524 59.641 58.100 0.028 0.000 1.148 111 Y CB -1.012 37.459 38.460 0.019 0.000 0.972 111 Y HN 0.357 nan 8.280 nan 0.000 0.504 112 T N -3.524 111.157 114.554 0.211 0.000 3.086 112 T HA 0.043 4.394 4.350 0.001 0.000 0.250 112 T C 0.674 175.431 174.700 0.094 0.000 1.074 112 T CA 0.299 62.497 62.100 0.164 0.000 0.988 112 T CB -0.150 68.793 68.868 0.125 0.000 0.988 112 T HN -0.031 nan 8.240 nan 0.000 0.530 113 D N 1.296 121.730 120.400 0.056 0.000 2.767 113 D HA 0.160 4.800 4.640 0.001 0.000 0.231 113 D C 0.767 177.073 176.300 0.011 0.000 1.105 113 D CA -0.056 53.978 54.000 0.057 0.000 1.024 113 D CB -0.172 40.690 40.800 0.103 0.000 1.123 113 D HN 0.271 nan 8.370 nan 0.000 0.470 114 M N 0.205 119.797 119.600 -0.014 0.000 2.279 114 M HA 0.132 4.612 4.480 0.001 0.000 0.299 114 M C 0.555 176.806 176.300 -0.083 0.000 0.970 114 M CA -0.113 55.124 55.300 -0.106 0.000 1.065 114 M CB 0.108 32.573 32.600 -0.225 0.000 1.669 114 M HN 0.073 nan 8.290 nan 0.000 0.582 115 L N 1.733 122.942 121.223 -0.023 0.000 2.503 115 L HA -0.036 4.305 4.340 0.001 0.000 0.287 115 L C -0.980 175.804 176.870 -0.143 0.000 1.252 115 L CA -0.813 54.007 54.840 -0.033 0.000 0.835 115 L CB -0.499 41.587 42.059 0.044 0.000 1.099 115 L HN -0.050 nan 8.230 nan 0.000 0.516 116 P HA -0.170 nan 4.420 nan 0.000 0.216 116 P C 0.833 177.697 177.300 -0.727 0.000 1.150 116 P CA 1.218 64.013 63.100 -0.508 0.000 0.837 116 P CB 0.381 31.818 31.700 -0.438 0.000 0.786 117 E N -2.866 117.030 120.200 -0.508 0.000 3.203 117 E HA 0.147 4.497 4.350 0.001 0.000 0.200 117 E C 0.787 177.132 176.600 -0.425 0.000 1.089 117 E CA 0.186 56.260 56.400 -0.543 0.000 1.430 117 E CB -0.419 28.830 29.700 -0.753 0.000 1.328 117 E HN -0.090 nan 8.360 nan 0.000 0.580 118 F N 0.789 120.741 119.950 0.003 0.000 2.415 118 F HA 0.654 5.181 4.527 0.001 0.000 0.220 118 F C 1.598 177.434 175.800 0.059 0.000 0.876 118 F CA 0.260 58.292 58.000 0.052 0.000 1.067 118 F CB -0.726 38.311 39.000 0.061 0.000 2.152 118 F HN 0.227 nan 8.300 nan 0.000 0.651 119 G N -0.936 108.087 108.800 0.372 0.000 2.796 119 G HA2 0.312 4.272 3.960 0.001 0.000 0.226 119 G HA3 0.312 4.272 3.960 0.001 0.000 0.226 119 G C 0.563 175.568 174.900 0.175 0.000 1.381 119 G CA -0.126 45.137 45.100 0.271 0.000 0.867 119 G HN 1.926 nan 8.290 nan 0.000 0.552 120 G N -1.167 107.700 108.800 0.112 0.000 2.305 120 G HA2 -0.161 3.800 3.960 0.001 0.000 0.287 120 G HA3 -0.161 3.800 3.960 0.001 0.000 0.287 120 G C 0.641 175.537 174.900 -0.006 0.000 1.036 120 G CA 1.338 46.480 45.100 0.070 0.000 0.887 120 G HN 1.323 nan 8.290 nan 0.000 0.505 121 D N -0.400 119.990 120.400 -0.017 0.000 2.178 121 D HA -0.017 4.623 4.640 0.001 0.000 0.201 121 D C 2.600 178.656 176.300 -0.407 0.000 0.980 121 D CA 1.890 55.821 54.000 -0.116 0.000 0.842 121 D CB -0.042 40.763 40.800 0.009 0.000 0.948 121 D HN 0.627 nan 8.370 nan 0.000 0.472 122 T N -2.460 111.925 114.554 -0.282 0.000 3.188 122 T HA 0.383 4.734 4.350 0.001 0.000 0.250 122 T C 0.885 175.453 174.700 -0.220 0.000 1.077 122 T CA -0.223 61.704 62.100 -0.288 0.000 0.967 122 T CB 0.192 69.017 68.868 -0.072 0.000 1.006 122 T HN 0.056 nan 8.240 nan 0.000 0.552 123 A N 1.254 123.940 122.820 -0.223 0.000 3.175 123 A HA 0.577 4.898 4.320 0.001 0.000 0.289 123 A C -0.495 177.033 177.584 -0.092 0.000 1.429 123 A CA -0.915 51.120 52.037 -0.003 0.000 1.155 123 A CB -0.805 18.326 19.000 0.219 0.000 1.169 123 A HN 0.553 nan 8.150 nan 0.000 0.574 124 Y N 0.420 120.737 120.300 0.029 0.000 2.457 124 Y HA 0.234 4.785 4.550 0.001 0.000 0.341 124 Y C 1.267 177.125 175.900 -0.070 0.000 1.240 124 Y CA 0.423 58.509 58.100 -0.023 0.000 1.437 124 Y CB 0.640 39.090 38.460 -0.017 0.000 1.328 124 Y HN 0.422 nan 8.280 nan 0.000 0.588 125 S N 1.475 117.203 115.700 0.047 0.000 2.601 125 S HA 0.052 4.523 4.470 0.001 0.000 0.271 125 S C -0.160 174.390 174.600 -0.083 0.000 1.305 125 S CA -0.685 57.468 58.200 -0.078 0.000 1.022 125 S CB 0.302 63.425 63.200 -0.129 0.000 0.940 125 S HN 0.771 nan 8.310 nan 0.000 0.525 126 D N 0.980 121.292 120.400 -0.146 0.000 2.737 126 D HA -0.168 4.473 4.640 0.001 0.000 0.233 126 D C -0.485 175.687 176.300 -0.213 0.000 1.155 126 D CA 0.926 54.815 54.000 -0.185 0.000 0.667 126 D CB -0.771 39.928 40.800 -0.170 0.000 1.060 126 D HN 0.586 nan 8.370 nan 0.000 0.427 127 D N -0.986 119.328 120.400 -0.143 0.000 3.018 127 D HA 0.278 4.918 4.640 0.001 0.000 0.331 127 D C 0.787 177.076 176.300 -0.018 0.000 1.334 127 D CA -0.608 53.332 54.000 -0.100 0.000 0.900 127 D CB -0.147 40.713 40.800 0.099 0.000 1.059 127 D HN 0.002 nan 8.370 nan 0.000 0.498 128 F N -0.635 119.206 119.950 -0.181 0.000 2.306 128 F HA -0.392 4.136 4.527 0.001 0.000 0.519 128 F C 1.123 176.654 175.800 -0.449 0.000 0.600 128 F CA 1.206 58.962 58.000 -0.407 0.000 0.893 128 F CB -1.367 37.445 39.000 -0.314 0.000 3.425 128 F HN 0.136 nan 8.300 nan 0.000 0.200 129 F N -0.070 120.021 119.950 0.234 0.000 2.721 129 F HA 0.281 4.809 4.527 0.001 0.000 0.301 129 F C 1.658 177.533 175.800 0.126 0.000 1.096 129 F CA 0.644 58.717 58.000 0.122 0.000 1.308 129 F CB -0.057 38.978 39.000 0.059 0.000 1.086 129 F HN 0.175 nan 8.300 nan 0.000 0.587 130 V N -2.640 117.443 119.914 0.281 0.000 3.649 130 V HA 0.624 4.744 4.120 0.001 0.000 0.275 130 V C 0.786 177.021 176.094 0.235 0.000 1.281 130 V CA 0.833 63.290 62.300 0.261 0.000 1.143 130 V CB -0.570 31.394 31.823 0.235 0.000 0.892 130 V HN 0.138 nan 8.190 nan 0.000 0.441 131 G N -0.285 108.581 108.800 0.109 0.000 2.782 131 G HA2 0.476 4.436 3.960 0.001 0.000 0.304 131 G HA3 0.476 4.436 3.960 0.001 0.000 0.304 131 G C -1.210 173.547 174.900 -0.239 0.000 1.315 131 G CA -1.389 43.665 45.100 -0.076 0.000 0.791 131 G HN 0.182 nan 8.290 nan 0.000 0.519 132 R N -0.144 120.076 120.500 -0.466 0.000 2.449 132 R HA 0.422 4.763 4.340 0.001 0.000 0.296 132 R C -0.107 176.014 176.300 -0.297 0.000 1.047 132 R CA 0.016 55.802 56.100 -0.523 0.000 1.018 132 R CB 0.754 30.669 30.300 -0.642 0.000 0.962 132 R HN 0.530 nan 8.270 nan 0.000 0.428 133 V N -0.617 119.152 119.914 -0.241 0.000 3.040 133 V HA 0.782 4.902 4.120 0.001 0.000 0.312 133 V C 0.226 176.213 176.094 -0.178 0.000 1.115 133 V CA -1.152 61.028 62.300 -0.200 0.000 0.998 133 V CB 1.985 33.690 31.823 -0.196 0.000 1.042 133 V HN 0.759 nan 8.190 nan 0.000 0.433 134 G N 0.182 108.885 108.800 -0.161 0.000 2.400 134 G HA2 0.586 4.546 3.960 0.001 0.000 0.301 134 G HA3 0.586 4.546 3.960 0.001 0.000 0.301 134 G C 0.778 175.589 174.900 -0.147 0.000 1.154 134 G CA -0.163 44.850 45.100 -0.145 0.000 0.852 134 G HN 2.447 nan 8.290 nan 0.000 0.511 135 G N -0.872 107.792 108.800 -0.226 0.000 2.351 135 G HA2 0.134 4.094 3.960 0.001 0.000 0.297 135 G HA3 0.134 4.094 3.960 0.001 0.000 0.297 135 G C 0.047 174.878 174.900 -0.117 0.000 1.054 135 G CA 0.292 45.250 45.100 -0.237 0.000 1.123 135 G HN 1.911 nan 8.290 nan 0.000 0.512 136 V N -2.097 117.674 119.914 -0.238 0.000 2.448 136 V HA 0.931 5.051 4.120 0.001 0.000 0.295 136 V C 0.398 176.521 176.094 0.048 0.000 1.025 136 V CA -0.787 61.508 62.300 -0.008 0.000 0.859 136 V CB 1.743 33.556 31.823 -0.017 0.000 0.988 136 V HN 1.721 nan 8.190 nan 0.000 0.431 137 A N 3.542 126.555 122.820 0.321 0.000 2.276 137 A HA 0.753 5.074 4.320 0.001 0.000 0.300 137 A C 0.367 178.084 177.584 0.221 0.000 1.235 137 A CA -0.320 51.902 52.037 0.308 0.000 0.867 137 A CB 0.286 19.599 19.000 0.521 0.000 1.137 137 A HN 0.984 nan 8.150 nan 0.000 0.527 138 T N 2.762 117.292 114.554 -0.041 0.000 2.791 138 T HA 0.408 4.758 4.350 0.001 0.000 0.288 138 T C -0.986 173.790 174.700 0.126 0.000 0.999 138 T CA -0.069 62.059 62.100 0.047 0.000 0.952 138 T CB 0.468 69.296 68.868 -0.067 0.000 0.938 138 T HN 0.505 nan 8.240 nan 0.000 0.444 139 Y N 3.740 124.154 120.300 0.190 0.000 2.330 139 Y HA 0.634 5.184 4.550 0.001 0.000 0.336 139 Y C -0.064 175.829 175.900 -0.011 0.000 1.036 139 Y CA -1.077 57.141 58.100 0.196 0.000 1.125 139 Y CB 0.782 39.416 38.460 0.289 0.000 1.194 139 Y HN 0.520 nan 8.280 nan 0.000 0.469 140 R N 4.659 124.654 120.500 -0.842 0.000 2.750 140 R HA 0.390 4.730 4.340 0.001 0.000 0.281 140 R C -1.419 174.185 176.300 -1.160 0.000 0.972 140 R CA -1.114 54.474 56.100 -0.854 0.000 0.912 140 R CB 1.970 32.022 30.300 -0.412 0.000 1.187 140 R HN 0.727 nan 8.270 nan 0.000 0.464 141 N N 0.620 118.661 118.700 -1.098 0.000 2.352 141 N HA 0.219 4.959 4.740 0.001 0.000 0.291 141 N C -1.506 173.699 175.510 -0.508 0.000 1.040 141 N CA -0.216 52.278 53.050 -0.926 0.000 0.864 141 N CB 2.139 39.816 38.487 -1.350 0.000 1.440 141 N HN 0.397 nan 8.380 nan 0.000 0.483 142 S N 2.171 117.684 115.700 -0.312 0.000 2.462 142 S HA 0.298 4.768 4.470 0.001 0.000 0.294 142 S C -0.094 174.478 174.600 -0.046 0.000 1.144 142 S CA -0.512 57.603 58.200 -0.141 0.000 1.088 142 S CB 0.483 63.618 63.200 -0.108 0.000 1.009 142 S HN 0.696 nan 8.310 nan 0.000 0.484 143 N N 1.936 120.665 118.700 0.048 0.000 2.714 143 N HA -0.217 4.523 4.740 0.001 0.000 0.253 143 N C -0.156 175.507 175.510 0.254 0.000 1.024 143 N CA 0.436 53.572 53.050 0.144 0.000 0.726 143 N CB -1.630 36.919 38.487 0.104 0.000 0.908 143 N HN 0.822 nan 8.380 nan 0.000 0.542 144 F N 0.183 120.200 119.950 0.111 0.000 2.667 144 F HA -0.347 4.181 4.527 0.001 0.000 0.195 144 F C 0.114 176.091 175.800 0.294 0.000 1.054 144 F CA 1.458 59.566 58.000 0.179 0.000 0.827 144 F CB -1.413 37.743 39.000 0.260 0.000 0.671 144 F HN 0.344 nan 8.300 nan 0.000 0.845 145 F N -0.647 119.340 119.950 0.060 0.000 2.844 145 F HA -0.177 4.350 4.527 0.001 0.000 0.288 145 F C 1.461 177.307 175.800 0.076 0.000 0.732 145 F CA 0.994 59.009 58.000 0.026 0.000 1.378 145 F CB -1.581 37.399 39.000 -0.033 0.000 1.597 145 F HN 0.828 nan 8.300 nan 0.000 0.376 146 G N -0.370 108.553 108.800 0.205 0.000 2.184 146 G HA2 -0.348 3.613 3.960 0.001 0.000 0.264 146 G HA3 -0.348 3.613 3.960 0.001 0.000 0.264 146 G C 0.890 175.909 174.900 0.197 0.000 0.975 146 G CA 0.389 45.586 45.100 0.161 0.000 0.642 146 G HN 0.535 nan 8.290 nan 0.000 0.536 147 L N -0.746 120.655 121.223 0.297 0.000 2.202 147 L HA 0.252 4.593 4.340 0.001 0.000 0.205 147 L C 0.798 177.804 176.870 0.227 0.000 1.083 147 L CA 0.813 55.819 54.840 0.276 0.000 0.790 147 L CB 0.092 42.383 42.059 0.387 0.000 0.942 147 L HN 0.149 nan 8.230 nan 0.000 0.452 148 V N -0.172 119.905 119.914 0.272 0.000 2.483 148 V HA 0.267 4.387 4.120 0.001 0.000 0.297 148 V C -0.907 175.317 176.094 0.216 0.000 1.027 148 V CA -0.978 61.451 62.300 0.215 0.000 0.855 148 V CB 1.852 33.789 31.823 0.191 0.000 0.995 148 V HN -0.028 nan 8.190 nan 0.000 0.424 149 D N 3.398 123.907 120.400 0.181 0.000 2.390 149 D HA 0.457 5.097 4.640 0.001 0.000 0.249 149 D C 1.211 177.574 176.300 0.106 0.000 1.144 149 D CA 1.754 55.835 54.000 0.136 0.000 0.880 149 D CB 1.488 42.358 40.800 0.117 0.000 1.182 149 D HN 0.996 nan 8.370 nan 0.000 0.451 150 G N 2.011 110.815 108.800 0.006 0.000 2.179 150 G HA2 -0.273 3.688 3.960 0.001 0.000 0.260 150 G HA3 -0.273 3.688 3.960 0.001 0.000 0.260 150 G C 0.168 174.995 174.900 -0.121 0.000 0.977 150 G CA 0.175 45.167 45.100 -0.180 0.000 0.641 150 G HN 0.475 nan 8.290 nan 0.000 0.533 151 L N 1.999 123.319 121.223 0.163 0.000 2.264 151 L HA 0.652 4.993 4.340 0.001 0.000 0.287 151 L C -0.562 176.467 176.870 0.265 0.000 1.039 151 L CA -1.072 53.968 54.840 0.333 0.000 0.829 151 L CB 0.602 42.911 42.059 0.416 0.000 1.211 151 L HN 0.181 nan 8.230 nan 0.000 0.427 152 N N 5.227 124.057 118.700 0.216 0.000 2.269 152 N HA 0.585 5.326 4.740 0.001 0.000 0.304 152 N C -1.040 174.616 175.510 0.243 0.000 1.072 152 N CA -0.246 52.891 53.050 0.145 0.000 0.802 152 N CB 2.192 40.688 38.487 0.016 0.000 1.348 152 N HN 0.475 nan 8.380 nan 0.000 0.484 153 F N -0.853 119.093 119.950 -0.006 0.000 2.650 153 F HA 0.940 5.467 4.527 0.001 0.000 0.320 153 F C -1.335 174.436 175.800 -0.048 0.000 1.091 153 F CA -1.342 56.665 58.000 0.012 0.000 0.962 153 F CB 1.332 40.377 39.000 0.076 0.000 1.363 153 F HN 0.507 nan 8.300 nan 0.000 0.482 154 A N 1.393 124.215 122.820 0.003 0.000 2.513 154 A HA 0.642 4.962 4.320 0.001 0.000 0.296 154 A C -2.160 175.496 177.584 0.121 0.000 1.052 154 A CA -0.522 51.456 52.037 -0.100 0.000 0.714 154 A CB 1.259 20.192 19.000 -0.111 0.000 1.279 154 A HN 1.645 nan 8.150 nan 0.000 0.397 155 V N 2.044 122.077 119.914 0.197 0.000 2.581 155 V HA 0.823 4.944 4.120 0.001 0.000 0.303 155 V C -0.470 175.701 176.094 0.128 0.000 1.041 155 V CA -0.267 62.133 62.300 0.165 0.000 0.907 155 V CB 1.610 33.572 31.823 0.231 0.000 0.994 155 V HN 1.032 nan 8.190 nan 0.000 0.442 156 Q N 4.405 124.190 119.800 -0.026 0.000 2.289 156 Q HA 0.473 4.813 4.340 0.001 0.000 0.270 156 Q C -2.243 173.746 176.000 -0.018 0.000 1.038 156 Q CA -0.637 55.217 55.803 0.084 0.000 0.812 156 Q CB 2.320 31.148 28.738 0.150 0.000 1.300 156 Q HN 0.823 nan 8.270 nan 0.000 0.427 157 Y N 2.523 122.979 120.300 0.260 0.000 2.331 157 Y HA 0.428 4.978 4.550 0.001 0.000 0.338 157 Y C -0.437 175.613 175.900 0.251 0.000 0.992 157 Y CA -0.955 57.301 58.100 0.259 0.000 1.121 157 Y CB 1.443 40.037 38.460 0.225 0.000 1.184 157 Y HN 0.486 nan 8.280 nan 0.000 0.469 158 L N 4.068 125.508 121.223 0.361 0.000 2.276 158 L HA 0.660 5.001 4.340 0.001 0.000 0.286 158 L C 0.440 177.410 176.870 0.166 0.000 1.024 158 L CA -0.212 54.742 54.840 0.190 0.000 0.826 158 L CB 0.403 42.454 42.059 -0.014 0.000 1.211 158 L HN 0.744 nan 8.230 nan 0.000 0.422 159 G N 3.659 112.557 108.800 0.164 0.000 2.554 159 G HA2 0.079 4.039 3.960 0.001 0.000 0.238 159 G HA3 0.079 4.039 3.960 0.001 0.000 0.238 159 G C -0.401 174.545 174.900 0.077 0.000 1.259 159 G CA -0.575 44.611 45.100 0.143 0.000 0.843 159 G HN 0.858 nan 8.290 nan 0.000 0.582 160 K N 1.078 121.522 120.400 0.073 0.000 2.447 160 K HA 0.031 4.351 4.320 0.001 0.000 0.281 160 K C -0.589 176.020 176.600 0.016 0.000 1.031 160 K CA 0.009 56.321 56.287 0.042 0.000 1.019 160 K CB 0.204 32.732 32.500 0.046 0.000 0.918 160 K HN 0.378 nan 8.250 nan 0.000 0.476 161 N N 4.660 123.348 118.700 -0.019 0.000 2.682 161 N HA 0.093 4.833 4.740 0.001 0.000 0.252 161 N C -1.484 173.998 175.510 -0.046 0.000 1.081 161 N CA -0.417 52.609 53.050 -0.040 0.000 0.844 161 N CB 1.566 40.005 38.487 -0.079 0.000 1.167 161 N HN 0.611 nan 8.380 nan 0.000 0.523 162 E N 2.026 122.212 120.200 -0.023 0.000 1.924 162 E HA 0.191 4.542 4.350 0.001 0.000 0.261 162 E C 0.190 176.776 176.600 -0.023 0.000 1.088 162 E CA -0.195 56.193 56.400 -0.020 0.000 0.909 162 E CB 1.080 30.777 29.700 -0.005 0.000 1.112 162 E HN 0.253 nan 8.360 nan 0.000 0.425 163 R N 1.046 121.524 120.500 -0.036 0.000 2.519 163 R HA 0.186 4.526 4.340 0.001 0.000 0.244 163 R C 0.691 176.974 176.300 -0.027 0.000 1.241 163 R CA -0.792 55.286 56.100 -0.035 0.000 1.120 163 R CB 0.528 30.797 30.300 -0.052 0.000 1.333 163 R HN 0.269 nan 8.270 nan 0.000 0.587 164 D N 0.395 120.778 120.400 -0.029 0.000 2.144 164 D HA -0.053 4.587 4.640 0.001 0.000 0.200 164 D C 0.230 176.515 176.300 -0.025 0.000 0.978 164 D CA 1.391 55.376 54.000 -0.024 0.000 0.833 164 D CB 0.015 40.800 40.800 -0.025 0.000 0.961 164 D HN 0.362 nan 8.370 nan 0.000 0.470 165 T N 0.060 114.593 114.554 -0.035 0.000 2.922 165 T HA 0.431 4.781 4.350 0.001 0.000 0.285 165 T C 1.210 175.897 174.700 -0.021 0.000 1.005 165 T CA -0.278 61.800 62.100 -0.038 0.000 1.061 165 T CB 2.062 70.895 68.868 -0.059 0.000 1.007 165 T HN -0.045 nan 8.240 nan 0.000 0.502 166 A N 2.083 124.900 122.820 -0.005 0.000 1.929 166 A HA -0.009 4.311 4.320 0.001 0.000 0.216 166 A C 2.211 179.854 177.584 0.098 0.000 1.176 166 A CA 1.181 53.257 52.037 0.065 0.000 0.628 166 A CB -0.451 18.601 19.000 0.087 0.000 0.816 166 A HN 0.668 nan 8.150 nan 0.000 0.444 167 R N 0.021 120.499 120.500 -0.037 0.000 2.120 167 R HA -0.029 4.312 4.340 0.001 0.000 0.234 167 R C 1.317 177.573 176.300 -0.073 0.000 1.123 167 R CA 1.435 57.473 56.100 -0.103 0.000 0.975 167 R CB -0.210 29.981 30.300 -0.182 0.000 0.866 167 R HN 0.310 nan 8.270 nan 0.000 0.446 168 R N 0.017 120.465 120.500 -0.085 0.000 2.427 168 R HA 0.324 4.665 4.340 0.001 0.000 0.262 168 R C -0.153 176.056 176.300 -0.151 0.000 0.943 168 R CA 0.004 56.029 56.100 -0.125 0.000 1.081 168 R CB 0.551 30.787 30.300 -0.107 0.000 1.166 168 R HN 0.063 nan 8.270 nan 0.000 0.534 169 S N 1.849 117.465 115.700 -0.140 0.000 2.758 169 S HA 0.505 4.975 4.470 0.001 0.000 0.292 169 S C -0.064 174.347 174.600 -0.316 0.000 1.131 169 S CA -0.674 57.432 58.200 -0.157 0.000 0.997 169 S CB 1.634 64.793 63.200 -0.067 0.000 1.111 169 S HN 0.469 nan 8.310 nan 0.000 0.552 170 N N -0.566 118.001 118.700 -0.222 0.000 3.993 170 N HA 0.159 4.900 4.740 0.001 0.000 0.204 170 N C -0.574 174.935 175.510 -0.002 0.000 1.071 170 N CA -0.734 52.190 53.050 -0.209 0.000 1.076 170 N CB 0.441 38.629 38.487 -0.498 0.000 1.644 170 N HN 0.655 nan 8.380 nan 0.000 0.650 171 G N 0.338 109.213 108.800 0.125 0.000 2.509 171 G HA2 0.285 4.245 3.960 0.001 0.000 0.269 171 G HA3 0.285 4.245 3.960 0.001 0.000 0.269 171 G C -0.502 174.461 174.900 0.104 0.000 1.416 171 G CA -0.362 44.793 45.100 0.091 0.000 1.052 171 G HN 0.671 nan 8.290 nan 0.000 0.542 172 D N -0.133 120.328 120.400 0.101 0.000 2.345 172 D HA 0.500 5.141 4.640 0.001 0.000 0.247 172 D C 0.364 176.758 176.300 0.156 0.000 1.108 172 D CA 0.665 54.742 54.000 0.128 0.000 0.894 172 D CB 1.480 42.354 40.800 0.123 0.000 1.203 172 D HN 0.586 nan 8.370 nan 0.000 0.430 173 G N -0.211 108.720 108.800 0.218 0.000 2.673 173 G HA2 0.486 4.446 3.960 0.001 0.000 0.292 173 G HA3 0.486 4.446 3.960 0.001 0.000 0.292 173 G C -1.235 173.891 174.900 0.375 0.000 1.450 173 G CA -0.452 44.826 45.100 0.297 0.000 0.837 173 G HN 0.322 nan 8.290 nan 0.000 0.505 174 V N -0.540 119.511 119.914 0.229 0.000 3.019 174 V HA 1.033 5.153 4.120 0.001 0.000 0.317 174 V C 0.764 176.702 176.094 -0.259 0.000 1.094 174 V CA 0.276 62.574 62.300 -0.003 0.000 1.000 174 V CB 1.891 33.644 31.823 -0.117 0.000 1.060 174 V HN 1.584 nan 8.190 nan 0.000 0.443 175 G N -0.469 108.112 108.800 -0.364 0.000 2.576 175 G HA2 0.730 4.690 3.960 0.001 0.000 0.290 175 G HA3 0.730 4.690 3.960 0.001 0.000 0.290 175 G C -0.838 173.931 174.900 -0.218 0.000 1.442 175 G CA 0.085 44.871 45.100 -0.522 0.000 0.792 175 G HN 1.194 nan 8.290 nan 0.000 0.491 176 G N -1.240 107.490 108.800 -0.116 0.000 2.645 176 G HA2 0.905 4.866 3.960 0.001 0.000 0.292 176 G HA3 0.905 4.866 3.960 0.001 0.000 0.292 176 G C -0.824 174.109 174.900 0.055 0.000 1.415 176 G CA 0.433 45.543 45.100 0.017 0.000 0.785 176 G HN 1.972 nan 8.290 nan 0.000 0.483 177 S N -1.094 114.669 115.700 0.104 0.000 2.543 177 S HA 0.671 5.141 4.470 0.001 0.000 0.273 177 S C -1.287 173.407 174.600 0.156 0.000 1.152 177 S CA -0.732 57.529 58.200 0.101 0.000 0.910 177 S CB 1.328 64.563 63.200 0.058 0.000 1.105 177 S HN 0.759 nan 8.310 nan 0.000 0.465 178 I N 3.008 123.664 120.570 0.142 0.000 2.418 178 I HA 0.569 4.739 4.170 0.001 0.000 0.287 178 I C -0.177 176.029 176.117 0.147 0.000 1.008 178 I CA -0.523 60.885 61.300 0.180 0.000 1.104 178 I CB 2.087 40.178 38.000 0.152 0.000 1.264 178 I HN 0.860 nan 8.210 nan 0.000 0.438 179 S N 6.151 121.951 115.700 0.167 0.000 2.532 179 S HA 0.567 5.038 4.470 0.001 0.000 0.299 179 S C -1.301 173.438 174.600 0.233 0.000 1.105 179 S CA -0.634 57.667 58.200 0.168 0.000 1.018 179 S CB 1.638 64.908 63.200 0.117 0.000 1.021 179 S HN 0.518 nan 8.310 nan 0.000 0.483 180 Y N 1.937 122.315 120.300 0.130 0.000 2.341 180 Y HA 0.570 5.121 4.550 0.001 0.000 0.338 180 Y C -0.655 175.344 175.900 0.165 0.000 0.965 180 Y CA -0.522 57.658 58.100 0.133 0.000 1.108 180 Y CB 1.545 40.068 38.460 0.105 0.000 1.180 180 Y HN 0.829 nan 8.280 nan 0.000 0.458 181 E N 5.987 125.917 120.200 -0.451 0.000 2.224 181 E HA 0.197 4.548 4.350 0.001 0.000 0.265 181 E C -2.134 174.251 176.600 -0.358 0.000 0.878 181 E CA -0.987 55.273 56.400 -0.234 0.000 0.759 181 E CB 2.551 32.186 29.700 -0.108 0.000 1.164 181 E HN 0.611 nan 8.360 nan 0.000 0.414 182 Y N 2.747 122.944 120.300 -0.171 0.000 2.445 182 Y HA 0.144 4.694 4.550 0.001 0.000 0.332 182 Y C -0.627 175.351 175.900 0.131 0.000 1.037 182 Y CA -0.597 57.478 58.100 -0.041 0.000 1.296 182 Y CB 0.636 39.185 38.460 0.149 0.000 1.099 182 Y HN 0.753 nan 8.280 nan 0.000 0.496 183 E N 4.798 124.786 120.200 -0.353 0.000 2.689 183 E HA -0.200 4.151 4.350 0.001 0.000 0.165 183 E C 0.940 177.541 176.600 0.001 0.000 1.609 183 E CA 1.110 57.325 56.400 -0.308 0.000 0.674 183 E CB -1.082 28.238 29.700 -0.634 0.000 1.103 183 E HN 1.487 nan 8.360 nan 0.000 0.373 184 G N 1.606 110.322 108.800 -0.140 0.000 2.304 184 G HA2 -0.350 3.610 3.960 0.001 0.000 0.252 184 G HA3 -0.350 3.610 3.960 0.001 0.000 0.252 184 G C 0.068 174.694 174.900 -0.458 0.000 1.014 184 G CA 0.480 45.344 45.100 -0.393 0.000 0.619 184 G HN 0.407 nan 8.290 nan 0.000 0.525 185 F N 0.896 120.845 119.950 -0.001 0.000 2.470 185 F HA 0.663 5.191 4.527 0.001 0.000 0.329 185 F C 0.836 176.654 175.800 0.030 0.000 1.072 185 F CA 0.032 58.080 58.000 0.080 0.000 0.989 185 F CB 2.328 41.446 39.000 0.197 0.000 1.193 185 F HN 0.326 nan 8.300 nan 0.000 0.481 186 G N 2.552 111.484 108.800 0.221 0.000 2.753 186 G HA2 0.593 4.553 3.960 0.001 0.000 0.295 186 G HA3 0.593 4.553 3.960 0.001 0.000 0.295 186 G C -2.143 172.974 174.900 0.363 0.000 1.437 186 G CA -0.464 44.766 45.100 0.216 0.000 1.094 186 G HN 0.683 nan 8.290 nan 0.000 0.540 187 I N 2.158 122.946 120.570 0.363 0.000 2.509 187 I HA 0.716 4.886 4.170 0.001 0.000 0.293 187 I C -0.953 175.299 176.117 0.225 0.000 1.020 187 I CA -1.030 60.456 61.300 0.310 0.000 1.088 187 I CB 2.121 40.268 38.000 0.246 0.000 1.267 187 I HN 0.270 nan 8.210 nan 0.000 0.430 188 V N 5.476 125.444 119.914 0.090 0.000 2.760 188 V HA 0.775 4.896 4.120 0.001 0.000 0.309 188 V C 0.016 176.109 176.094 -0.001 0.000 1.077 188 V CA -0.566 61.715 62.300 -0.031 0.000 0.910 188 V CB 1.663 33.288 31.823 -0.331 0.000 1.008 188 V HN 0.862 nan 8.190 nan 0.000 0.424 189 G N 1.775 110.601 108.800 0.043 0.000 2.643 189 G HA2 0.835 4.796 3.960 0.001 0.000 0.305 189 G HA3 0.835 4.796 3.960 0.001 0.000 0.305 189 G C -0.931 174.025 174.900 0.094 0.000 1.387 189 G CA -0.238 44.914 45.100 0.088 0.000 0.982 189 G HN 1.243 nan 8.290 nan 0.000 0.501 190 A N 1.475 124.380 122.820 0.142 0.000 2.486 190 A HA 0.864 5.185 4.320 0.001 0.000 0.300 190 A C -1.882 175.845 177.584 0.238 0.000 1.048 190 A CA -0.724 51.392 52.037 0.133 0.000 0.696 190 A CB 1.878 20.919 19.000 0.067 0.000 1.278 190 A HN 1.436 nan 8.150 nan 0.000 0.405 191 Y N 0.338 120.641 120.300 0.004 0.000 2.581 191 Y HA 0.642 5.193 4.550 0.001 0.000 0.337 191 Y C -0.168 175.594 175.900 -0.231 0.000 1.108 191 Y CA 0.172 58.267 58.100 -0.009 0.000 1.033 191 Y CB 2.040 40.503 38.460 0.004 0.000 1.318 191 Y HN 1.370 nan 8.280 nan 0.000 0.459 192 G N 1.861 109.948 108.800 -1.189 0.000 2.702 192 G HA2 0.721 4.682 3.960 0.001 0.000 0.296 192 G HA3 0.721 4.682 3.960 0.001 0.000 0.296 192 G C -2.302 172.052 174.900 -0.910 0.000 1.463 192 G CA -0.262 44.078 45.100 -1.267 0.000 0.890 192 G HN 1.099 nan 8.290 nan 0.000 0.534 193 A N -0.258 122.320 122.820 -0.404 0.000 2.475 193 A HA 1.091 5.412 4.320 0.001 0.000 0.301 193 A C -0.245 177.416 177.584 0.128 0.000 1.059 193 A CA -0.012 51.962 52.037 -0.105 0.000 0.710 193 A CB 1.837 20.801 19.000 -0.060 0.000 1.288 193 A HN 2.481 nan 8.150 nan 0.000 0.408 194 A N 1.083 123.897 122.820 -0.010 0.000 2.606 194 A HA 0.706 5.027 4.320 0.001 0.000 0.293 194 A C -1.464 176.081 177.584 -0.064 0.000 1.082 194 A CA -0.685 51.362 52.037 0.018 0.000 0.685 194 A CB 0.933 19.966 19.000 0.054 0.000 1.284 194 A HN 0.702 nan 8.150 nan 0.000 0.408 195 D N 1.250 121.666 120.400 0.026 0.000 2.382 195 D HA 0.312 4.952 4.640 0.001 0.000 0.245 195 D C 0.070 176.398 176.300 0.046 0.000 1.120 195 D CA 0.472 54.484 54.000 0.020 0.000 0.890 195 D CB 0.651 41.478 40.800 0.046 0.000 1.201 195 D HN 0.416 nan 8.370 nan 0.000 0.433 196 R N 0.555 121.058 120.500 0.005 0.000 2.404 196 R HA 0.331 4.672 4.340 0.001 0.000 0.291 196 R C 0.563 176.879 176.300 0.027 0.000 1.025 196 R CA -0.658 55.458 56.100 0.027 0.000 0.991 196 R CB 0.795 31.057 30.300 -0.062 0.000 1.053 196 R HN 0.428 nan 8.270 nan 0.000 0.479 197 T N -0.527 114.046 114.554 0.032 0.000 2.766 197 T HA 0.039 4.390 4.350 0.001 0.000 0.295 197 T C 1.119 175.832 174.700 0.021 0.000 1.024 197 T CA -0.778 61.335 62.100 0.023 0.000 1.018 197 T CB 0.588 69.465 68.868 0.015 0.000 1.002 197 T HN 0.415 nan 8.240 nan 0.000 0.532 198 N N 0.121 118.834 118.700 0.020 0.000 2.069 198 N HA -0.100 4.641 4.740 0.001 0.000 0.191 198 N C 1.691 177.218 175.510 0.029 0.000 1.031 198 N CA 0.756 53.819 53.050 0.021 0.000 0.852 198 N CB -0.836 37.662 38.487 0.018 0.000 1.018 198 N HN 0.520 nan 8.380 nan 0.000 0.423 199 L N 1.806 123.046 121.223 0.030 0.000 2.127 199 L HA -0.156 4.185 4.340 0.001 0.000 0.211 199 L C 2.065 178.976 176.870 0.069 0.000 1.089 199 L CA 1.612 56.475 54.840 0.038 0.000 0.757 199 L CB -0.686 41.389 42.059 0.028 0.000 0.899 199 L HN 0.194 nan 8.230 nan 0.000 0.434 200 Q N -0.879 118.970 119.800 0.081 0.000 2.123 200 Q HA -0.166 4.175 4.340 0.001 0.000 0.199 200 Q C 2.002 178.073 176.000 0.117 0.000 0.966 200 Q CA 1.659 57.548 55.803 0.145 0.000 0.845 200 Q CB -0.038 28.731 28.738 0.052 0.000 0.907 200 Q HN 0.642 nan 8.270 nan 0.000 0.439 201 E N 0.343 120.577 120.200 0.057 0.000 2.208 201 E HA -0.076 4.274 4.350 0.001 0.000 0.193 201 E C 1.599 178.231 176.600 0.053 0.000 0.988 201 E CA 0.664 57.091 56.400 0.045 0.000 0.828 201 E CB 0.019 29.733 29.700 0.023 0.000 0.763 201 E HN 0.254 nan 8.360 nan 0.000 0.478 202 A N 1.316 124.167 122.820 0.051 0.000 2.239 202 A HA -0.074 4.247 4.320 0.001 0.000 0.209 202 A C 0.968 178.580 177.584 0.046 0.000 1.171 202 A CA 0.413 52.475 52.037 0.041 0.000 0.768 202 A CB -0.009 19.009 19.000 0.032 0.000 0.790 202 A HN 0.058 nan 8.150 nan 0.000 0.478 203 Q N -0.484 119.358 119.800 0.070 0.000 2.354 203 Q HA 0.207 4.547 4.340 0.001 0.000 0.244 203 Q C -1.683 174.349 176.000 0.053 0.000 0.969 203 Q CA -1.730 54.112 55.803 0.065 0.000 0.885 203 Q CB 0.253 29.055 28.738 0.108 0.000 1.241 203 Q HN 0.148 nan 8.270 nan 0.000 0.461 204 P HA -0.013 nan 4.420 nan 0.000 0.217 204 P C -0.013 177.306 177.300 0.032 0.000 1.151 204 P CA 1.018 64.134 63.100 0.025 0.000 0.828 204 P CB 0.330 32.037 31.700 0.012 0.000 0.788 205 L N -0.494 120.747 121.223 0.031 0.000 2.289 205 L HA 0.617 4.958 4.340 0.001 0.000 0.285 205 L C 0.500 177.426 176.870 0.094 0.000 1.049 205 L CA -0.361 54.501 54.840 0.038 0.000 0.804 205 L CB 0.747 42.805 42.059 -0.002 0.000 1.195 205 L HN 0.123 nan 8.230 nan 0.000 0.428 206 G N 2.302 111.158 108.800 0.093 0.000 2.907 206 G HA2 -0.164 3.796 3.960 0.001 0.000 0.686 206 G HA3 -0.164 3.796 3.960 0.001 0.000 0.686 206 G C -1.430 173.520 174.900 0.083 0.000 1.115 206 G CA -0.898 44.276 45.100 0.123 0.000 0.760 206 G HN 0.636 nan 8.290 nan 0.000 0.620 207 N N 0.680 119.412 118.700 0.054 0.000 2.454 207 N HA 0.856 5.596 4.740 0.001 0.000 0.291 207 N C 0.163 175.681 175.510 0.014 0.000 1.079 207 N CA 1.096 54.166 53.050 0.033 0.000 0.893 207 N CB 1.814 40.320 38.487 0.031 0.000 1.512 207 N HN 2.170 nan 8.380 nan 0.000 0.497 208 G N 1.639 110.440 108.800 0.002 0.000 2.352 208 G HA2 0.114 4.074 3.960 0.001 0.000 0.302 208 G HA3 0.114 4.074 3.960 0.001 0.000 0.302 208 G C -0.603 174.282 174.900 -0.025 0.000 1.370 208 G CA -0.587 44.505 45.100 -0.012 0.000 0.918 208 G HN 0.411 nan 8.290 nan 0.000 0.610 209 K N -0.795 119.590 120.400 -0.025 0.000 2.373 209 K HA 0.267 4.587 4.320 0.001 0.000 0.200 209 K C 0.290 176.863 176.600 -0.047 0.000 1.054 209 K CA 0.115 56.386 56.287 -0.026 0.000 1.065 209 K CB 0.911 33.406 32.500 -0.008 0.000 0.886 209 K HN 0.201 nan 8.250 nan 0.000 0.546 210 K N 1.212 121.572 120.400 -0.066 0.000 2.378 210 K HA 0.492 4.813 4.320 0.001 0.000 0.252 210 K C -1.663 174.836 176.600 -0.169 0.000 0.931 210 K CA -0.448 55.784 56.287 -0.092 0.000 0.794 210 K CB 1.956 34.431 32.500 -0.041 0.000 1.181 210 K HN 0.054 nan 8.250 nan 0.000 0.425 211 A N 3.425 126.065 122.820 -0.300 0.000 2.317 211 A HA 0.640 4.960 4.320 0.001 0.000 0.327 211 A C -1.109 176.269 177.584 -0.344 0.000 1.178 211 A CA -0.515 51.243 52.037 -0.465 0.000 0.817 211 A CB 0.653 18.995 19.000 -1.097 0.000 1.189 211 A HN 0.767 nan 8.150 nan 0.000 0.489 212 E N 0.974 121.034 120.200 -0.233 0.000 2.292 212 E HA 0.491 4.842 4.350 0.001 0.000 0.272 212 E C -1.489 175.043 176.600 -0.115 0.000 0.881 212 E CA -0.518 55.785 56.400 -0.161 0.000 0.754 212 E CB 2.327 32.036 29.700 0.015 0.000 1.201 212 E HN 0.686 nan 8.360 nan 0.000 0.425 213 Q N 3.018 122.721 119.800 -0.162 0.000 2.263 213 Q HA 0.363 4.704 4.340 0.001 0.000 0.266 213 Q C -1.448 174.542 176.000 -0.016 0.000 1.002 213 Q CA -0.813 54.950 55.803 -0.068 0.000 0.790 213 Q CB 2.066 30.824 28.738 0.033 0.000 1.272 213 Q HN 0.556 nan 8.270 nan 0.000 0.435 214 W N 1.480 122.771 121.300 -0.014 0.000 3.022 214 W HA 0.906 5.566 4.660 0.001 0.000 0.335 214 W C -1.876 174.667 176.519 0.041 0.000 1.133 214 W CA -1.090 56.301 57.345 0.077 0.000 1.219 214 W CB 1.069 30.707 29.460 0.296 0.000 1.409 214 W HN 0.687 nan 8.180 nan 0.000 0.507 215 A N 2.463 125.416 122.820 0.221 0.000 2.517 215 A HA 0.725 5.045 4.320 0.001 0.000 0.297 215 A C -0.702 176.995 177.584 0.189 0.000 1.050 215 A CA -0.544 51.504 52.037 0.019 0.000 0.694 215 A CB 1.475 20.410 19.000 -0.108 0.000 1.277 215 A HN 0.750 nan 8.150 nan 0.000 0.400 216 T N -0.510 114.176 114.554 0.219 0.000 2.885 216 T HA 0.835 5.185 4.350 0.001 0.000 0.285 216 T C 0.093 174.842 174.700 0.082 0.000 1.019 216 T CA -0.148 62.063 62.100 0.185 0.000 1.010 216 T CB 1.852 70.900 68.868 0.300 0.000 1.022 216 T HN 1.730 nan 8.240 nan 0.000 0.466 217 G N 1.187 109.977 108.800 -0.018 0.000 2.571 217 G HA2 0.684 4.644 3.960 0.001 0.000 0.304 217 G HA3 0.684 4.644 3.960 0.001 0.000 0.304 217 G C -1.843 173.183 174.900 0.210 0.000 1.314 217 G CA -0.919 44.170 45.100 -0.018 0.000 0.975 217 G HN 0.902 nan 8.290 nan 0.000 0.485 218 L N 1.159 122.599 121.223 0.362 0.000 2.438 218 L HA 0.696 5.036 4.340 0.001 0.000 0.270 218 L C -0.695 176.316 176.870 0.235 0.000 0.972 218 L CA -0.829 54.207 54.840 0.327 0.000 0.831 218 L CB 2.213 44.401 42.059 0.215 0.000 1.273 218 L HN 0.783 nan 8.230 nan 0.000 0.405 219 K N 2.862 123.316 120.400 0.090 0.000 2.502 219 K HA 0.442 4.763 4.320 0.001 0.000 0.257 219 K C -1.979 174.473 176.600 -0.247 0.000 0.938 219 K CA -0.864 55.278 56.287 -0.242 0.000 0.819 219 K CB 2.185 34.244 32.500 -0.736 0.000 1.333 219 K HN 0.342 nan 8.250 nan 0.000 0.434 220 Y N 1.936 121.925 120.300 -0.520 0.000 2.328 220 Y HA 0.372 4.922 4.550 0.001 0.000 0.333 220 Y C -1.561 173.960 175.900 -0.632 0.000 0.958 220 Y CA -0.803 56.886 58.100 -0.685 0.000 1.167 220 Y CB 1.598 39.633 38.460 -0.708 0.000 1.151 220 Y HN 0.839 nan 8.280 nan 0.000 0.470 221 D N 5.285 125.027 120.400 -1.097 0.000 2.454 221 D HA 0.706 5.347 4.640 0.001 0.000 0.247 221 D C -1.475 174.340 176.300 -0.807 0.000 1.129 221 D CA 0.044 53.570 54.000 -0.790 0.000 0.877 221 D CB 0.771 41.297 40.800 -0.457 0.000 1.082 221 D HN 0.841 nan 8.370 nan 0.000 0.537 222 A N 3.344 125.703 122.820 -0.769 0.000 2.583 222 A HA 0.460 4.780 4.320 0.001 0.000 0.300 222 A C -0.100 177.313 177.584 -0.285 0.000 0.966 222 A CA -0.494 51.240 52.037 -0.505 0.000 0.673 222 A CB 0.032 18.712 19.000 -0.533 0.000 1.297 222 A HN 0.574 nan 8.150 nan 0.000 0.418 223 N N 0.897 119.506 118.700 -0.152 0.000 2.815 223 N HA -0.206 4.534 4.740 0.001 0.000 0.249 223 N C 0.321 175.782 175.510 -0.081 0.000 1.114 223 N CA 0.620 53.638 53.050 -0.052 0.000 0.717 223 N CB -0.794 37.730 38.487 0.062 0.000 1.074 223 N HN 0.935 nan 8.380 nan 0.000 0.555 224 N N -1.695 116.883 118.700 -0.204 0.000 2.936 224 N HA -0.181 4.560 4.740 0.001 0.000 0.236 224 N C -0.644 174.655 175.510 -0.351 0.000 0.930 224 N CA 1.570 54.376 53.050 -0.407 0.000 0.966 224 N CB -0.991 37.075 38.487 -0.701 0.000 1.090 224 N HN 0.580 nan 8.380 nan 0.000 0.592 225 I N 0.401 120.922 120.570 -0.081 0.000 2.377 225 I HA 0.269 4.439 4.170 0.001 0.000 0.293 225 I C -0.362 175.757 176.117 0.004 0.000 0.987 225 I CA -0.801 60.551 61.300 0.086 0.000 1.185 225 I CB 1.217 39.353 38.000 0.226 0.000 1.341 225 I HN -0.032 nan 8.210 nan 0.000 0.455 226 Y N 7.336 127.602 120.300 -0.056 0.000 2.363 226 Y HA 0.590 5.140 4.550 0.001 0.000 0.325 226 Y C -1.302 174.588 175.900 -0.018 0.000 0.984 226 Y CA -0.593 57.449 58.100 -0.097 0.000 1.248 226 Y CB 1.047 39.434 38.460 -0.121 0.000 1.116 226 Y HN 0.375 nan 8.280 nan 0.000 0.470 227 L N 5.881 126.922 121.223 -0.304 0.000 2.356 227 L HA 0.941 5.281 4.340 0.001 0.000 0.277 227 L C -0.704 175.988 176.870 -0.297 0.000 0.996 227 L CA -0.942 53.813 54.840 -0.141 0.000 0.822 227 L CB 1.729 43.778 42.059 -0.018 0.000 1.256 227 L HN 0.714 nan 8.230 nan 0.000 0.413 228 A N 2.866 125.626 122.820 -0.100 0.000 2.520 228 A HA 0.955 5.275 4.320 0.001 0.000 0.298 228 A C -1.312 176.335 177.584 0.105 0.000 1.051 228 A CA -0.416 51.601 52.037 -0.034 0.000 0.690 228 A CB 2.047 21.049 19.000 0.004 0.000 1.281 228 A HN 0.761 nan 8.150 nan 0.000 0.402 229 A N 1.675 124.582 122.820 0.145 0.000 2.422 229 A HA 0.794 5.114 4.320 0.001 0.000 0.302 229 A C -0.880 176.806 177.584 0.170 0.000 1.041 229 A CA -0.592 51.536 52.037 0.151 0.000 0.708 229 A CB 1.182 20.261 19.000 0.132 0.000 1.257 229 A HN 0.840 nan 8.150 nan 0.000 0.414 230 N N 0.077 118.860 118.700 0.139 0.000 2.284 230 N HA 0.600 5.341 4.740 0.001 0.000 0.300 230 N C -1.778 173.810 175.510 0.129 0.000 1.047 230 N CA -0.287 52.826 53.050 0.105 0.000 0.821 230 N CB 2.037 40.545 38.487 0.035 0.000 1.337 230 N HN 0.668 nan 8.380 nan 0.000 0.482 231 Y N 1.031 121.327 120.300 -0.008 0.000 2.406 231 Y HA 0.704 5.255 4.550 0.001 0.000 0.340 231 Y C -0.483 175.296 175.900 -0.202 0.000 0.975 231 Y CA -0.430 57.636 58.100 -0.057 0.000 1.056 231 Y CB 1.487 39.957 38.460 0.017 0.000 1.210 231 Y HN 0.563 nan 8.280 nan 0.000 0.448 232 G N 4.141 112.305 108.800 -1.060 0.000 2.684 232 G HA2 0.625 4.586 3.960 0.001 0.000 0.290 232 G HA3 0.625 4.586 3.960 0.001 0.000 0.290 232 G C -1.879 172.264 174.900 -1.262 0.000 1.425 232 G CA -0.953 43.443 45.100 -1.174 0.000 0.822 232 G HN 0.574 nan 8.290 nan 0.000 0.482 233 E N -1.119 118.288 120.200 -1.322 0.000 2.433 233 E HA 0.718 5.069 4.350 0.001 0.000 0.273 233 E C -1.008 175.313 176.600 -0.465 0.000 0.950 233 E CA -0.975 54.988 56.400 -0.729 0.000 0.796 233 E CB 2.702 32.139 29.700 -0.439 0.000 1.330 233 E HN 0.698 nan 8.360 nan 0.000 0.455 234 T N -0.960 113.479 114.554 -0.192 0.000 2.923 234 T HA 0.577 4.927 4.350 0.001 0.000 0.311 234 T C -0.977 173.714 174.700 -0.015 0.000 1.183 234 T CA -1.179 60.871 62.100 -0.083 0.000 1.020 234 T CB 1.422 70.257 68.868 -0.054 0.000 1.165 234 T HN 0.184 nan 8.240 nan 0.000 0.482 235 R N 2.774 123.268 120.500 -0.010 0.000 2.337 235 R HA 0.442 4.783 4.340 0.001 0.000 0.319 235 R C -0.213 176.052 176.300 -0.058 0.000 0.954 235 R CA -0.738 55.358 56.100 -0.007 0.000 0.840 235 R CB 0.479 30.789 30.300 0.016 0.000 1.164 235 R HN 0.894 nan 8.270 nan 0.000 0.472 236 N N 1.452 120.140 118.700 -0.020 0.000 2.714 236 N HA -0.245 4.496 4.740 0.001 0.000 0.252 236 N C 0.107 175.542 175.510 -0.124 0.000 1.014 236 N CA 1.202 54.230 53.050 -0.037 0.000 0.735 236 N CB -0.820 37.610 38.487 -0.095 0.000 0.924 236 N HN 0.770 nan 8.380 nan 0.000 0.540 237 A N -1.581 121.256 122.820 0.029 0.000 1.937 237 A HA 0.168 4.488 4.320 0.001 0.000 0.198 237 A C 0.768 178.563 177.584 0.351 0.000 1.635 237 A CA 0.462 52.569 52.037 0.117 0.000 1.111 237 A CB 0.319 19.317 19.000 -0.004 0.000 1.165 237 A HN 0.188 nan 8.150 nan 0.000 0.460 238 T N 4.516 119.185 114.554 0.192 0.000 2.752 238 T HA 0.394 4.745 4.350 0.001 0.000 0.295 238 T C -2.694 171.967 174.700 -0.065 0.000 0.923 238 T CA -0.720 61.384 62.100 0.006 0.000 1.112 238 T CB 0.857 69.720 68.868 -0.008 0.000 0.884 238 T HN 0.236 nan 8.240 nan 0.000 0.525 239 P HA 0.326 nan 4.420 nan 0.000 0.276 239 P C -0.512 176.539 177.300 -0.415 0.000 1.235 239 P CA -0.331 62.430 63.100 -0.565 0.000 0.772 239 P CB 0.378 31.713 31.700 -0.608 0.000 0.871 240 I N -0.611 119.752 120.570 -0.346 0.000 2.934 240 I HA 0.699 4.869 4.170 0.001 0.000 0.306 240 I C -1.004 174.992 176.117 -0.202 0.000 1.110 240 I CA -0.882 60.289 61.300 -0.215 0.000 1.019 240 I CB 2.655 40.577 38.000 -0.130 0.000 1.227 240 I HN 0.044 nan 8.210 nan 0.000 0.434 241 T N 2.457 116.916 114.554 -0.158 0.000 2.881 241 T HA 0.284 4.634 4.350 0.001 0.000 0.290 241 T C -0.591 174.028 174.700 -0.135 0.000 1.000 241 T CA -0.438 61.575 62.100 -0.146 0.000 0.978 241 T CB 1.150 69.929 68.868 -0.148 0.000 0.997 241 T HN 0.656 nan 8.240 nan 0.000 0.443 242 N N 2.410 121.043 118.700 -0.112 0.000 2.521 242 N HA 0.148 4.889 4.740 0.001 0.000 0.236 242 N C 0.916 176.330 175.510 -0.160 0.000 1.067 242 N CA -0.357 52.625 53.050 -0.114 0.000 0.939 242 N CB 0.539 39.009 38.487 -0.029 0.000 1.201 242 N HN 0.484 nan 8.380 nan 0.000 0.511 243 K N 1.931 122.145 120.400 -0.311 0.000 2.360 243 K HA -0.082 4.238 4.320 0.001 0.000 0.201 243 K C 0.576 177.034 176.600 -0.236 0.000 1.046 243 K CA 1.103 57.201 56.287 -0.315 0.000 0.945 243 K CB 0.030 32.288 32.500 -0.403 0.000 0.750 243 K HN 0.398 nan 8.250 nan 0.000 0.464 244 F N 0.275 120.216 119.950 -0.015 0.000 2.147 244 F HA -0.085 4.442 4.527 0.001 0.000 0.291 244 F C 2.705 178.499 175.800 -0.011 0.000 1.093 244 F CA 1.181 59.175 58.000 -0.011 0.000 1.263 244 F CB -1.049 37.947 39.000 -0.007 0.000 1.036 244 F HN 0.009 nan 8.300 nan 0.000 0.481 245 T N -3.199 111.458 114.554 0.171 0.000 3.107 245 T HA 0.118 4.468 4.350 0.001 0.000 0.249 245 T C 0.358 175.080 174.700 0.038 0.000 1.096 245 T CA 0.147 62.300 62.100 0.088 0.000 1.012 245 T CB -1.167 67.743 68.868 0.071 0.000 0.977 245 T HN 0.332 nan 8.240 nan 0.000 0.527 246 N N 1.074 119.782 118.700 0.015 0.000 2.725 246 N HA -0.131 4.610 4.740 0.001 0.000 0.251 246 N C -0.989 174.506 175.510 -0.025 0.000 1.031 246 N CA 0.682 53.721 53.050 -0.019 0.000 0.720 246 N CB -1.214 37.267 38.487 -0.011 0.000 0.930 246 N HN 0.457 nan 8.380 nan 0.000 0.543 247 T N 0.110 114.646 114.554 -0.030 0.000 2.902 247 T HA 0.594 4.944 4.350 0.001 0.000 0.283 247 T C 0.129 174.789 174.700 -0.066 0.000 1.009 247 T CA -0.407 61.673 62.100 -0.034 0.000 1.051 247 T CB 1.725 70.584 68.868 -0.016 0.000 0.999 247 T HN 0.041 nan 8.240 nan 0.000 0.474 248 S N 0.382 116.038 115.700 -0.075 0.000 2.570 248 S HA 0.948 5.419 4.470 0.001 0.000 0.286 248 S C 0.273 174.792 174.600 -0.135 0.000 1.099 248 S CA -0.442 57.682 58.200 -0.127 0.000 0.913 248 S CB 2.092 65.210 63.200 -0.136 0.000 1.085 248 S HN 1.160 nan 8.310 nan 0.000 0.480 249 G N 0.851 109.500 108.800 -0.251 0.000 2.513 249 G HA2 0.420 4.381 3.960 0.001 0.000 0.182 249 G HA3 0.420 4.381 3.960 0.001 0.000 0.182 249 G C -2.272 172.294 174.900 -0.557 0.000 1.190 249 G CA -0.603 44.344 45.100 -0.256 0.000 0.987 249 G HN 0.479 nan 8.290 nan 0.000 0.479 250 F N 0.872 120.802 119.950 -0.034 0.000 2.576 250 F HA 0.759 5.286 4.527 0.001 0.000 0.313 250 F C 0.577 176.358 175.800 -0.032 0.000 1.078 250 F CA -0.365 57.611 58.000 -0.039 0.000 0.921 250 F CB 2.443 41.438 39.000 -0.007 0.000 1.232 250 F HN 0.705 nan 8.300 nan 0.000 0.459 251 A N 2.240 125.138 122.820 0.131 0.000 2.347 251 A HA 0.243 4.563 4.320 0.001 0.000 0.287 251 A C 1.113 178.743 177.584 0.077 0.000 1.199 251 A CA -0.451 51.628 52.037 0.069 0.000 0.851 251 A CB -0.141 18.875 19.000 0.027 0.000 1.118 251 A HN 0.864 nan 8.150 nan 0.000 0.525 252 N N 0.872 119.609 118.700 0.062 0.000 2.096 252 N HA -0.149 4.591 4.740 0.001 0.000 0.195 252 N C 0.426 175.958 175.510 0.037 0.000 1.017 252 N CA 1.451 54.529 53.050 0.047 0.000 0.870 252 N CB 0.007 38.518 38.487 0.040 0.000 1.024 252 N HN 0.605 nan 8.380 nan 0.000 0.434 253 K N 0.277 120.697 120.400 0.033 0.000 2.543 253 K HA 0.216 4.536 4.320 0.001 0.000 0.255 253 K C -1.355 175.250 176.600 0.009 0.000 0.934 253 K CA -0.248 56.054 56.287 0.026 0.000 0.810 253 K CB 1.713 34.237 32.500 0.039 0.000 1.315 253 K HN 0.141 nan 8.250 nan 0.000 0.433 254 T N 0.161 114.703 114.554 -0.020 0.000 2.909 254 T HA 0.605 4.955 4.350 0.001 0.000 0.299 254 T C -0.911 173.721 174.700 -0.114 0.000 1.073 254 T CA -0.775 61.296 62.100 -0.049 0.000 0.999 254 T CB 1.813 70.654 68.868 -0.045 0.000 1.098 254 T HN 0.426 nan 8.240 nan 0.000 0.477 255 Q N 1.605 121.333 119.800 -0.120 0.000 2.330 255 Q HA 0.512 4.853 4.340 0.001 0.000 0.269 255 Q C -1.530 174.320 176.000 -0.251 0.000 1.022 255 Q CA -0.946 54.728 55.803 -0.215 0.000 0.796 255 Q CB 1.900 30.613 28.738 -0.041 0.000 1.271 255 Q HN 0.637 nan 8.270 nan 0.000 0.450 256 D N 1.852 121.979 120.400 -0.455 0.000 2.505 256 D HA 0.453 5.093 4.640 0.001 0.000 0.249 256 D C -1.014 175.111 176.300 -0.291 0.000 1.082 256 D CA -0.425 53.381 54.000 -0.323 0.000 0.839 256 D CB 2.409 43.037 40.800 -0.287 0.000 1.317 256 D HN 0.120 nan 8.370 nan 0.000 0.497 257 V N 2.895 122.736 119.914 -0.122 0.000 2.482 257 V HA 0.339 4.459 4.120 0.001 0.000 0.295 257 V C -0.835 175.237 176.094 -0.036 0.000 1.026 257 V CA -0.750 61.562 62.300 0.021 0.000 0.856 257 V CB 1.760 33.680 31.823 0.163 0.000 1.001 257 V HN 0.356 nan 8.190 nan 0.000 0.424 258 L N 6.240 127.467 121.223 0.006 0.000 2.341 258 L HA 0.679 5.020 4.340 0.001 0.000 0.278 258 L C -0.531 176.395 176.870 0.092 0.000 1.005 258 L CA -0.361 54.478 54.840 -0.001 0.000 0.818 258 L CB 1.705 43.758 42.059 -0.010 0.000 1.259 258 L HN 0.499 nan 8.230 nan 0.000 0.418 259 L N 3.918 125.215 121.223 0.122 0.000 2.409 259 L HA 0.748 5.088 4.340 0.001 0.000 0.272 259 L C -0.735 176.234 176.870 0.165 0.000 0.980 259 L CA -0.688 54.249 54.840 0.161 0.000 0.826 259 L CB 2.581 44.760 42.059 0.201 0.000 1.268 259 L HN 0.206 nan 8.230 nan 0.000 0.407 260 V N 1.879 121.892 119.914 0.164 0.000 2.709 260 V HA 0.823 4.943 4.120 0.001 0.000 0.308 260 V C -0.471 175.733 176.094 0.184 0.000 1.062 260 V CA -0.523 61.887 62.300 0.183 0.000 0.901 260 V CB 1.980 33.928 31.823 0.208 0.000 1.003 260 V HN 0.817 nan 8.190 nan 0.000 0.425 261 A N 4.402 127.329 122.820 0.178 0.000 2.385 261 A HA 0.847 5.167 4.320 0.001 0.000 0.290 261 A C -0.813 176.875 177.584 0.173 0.000 1.094 261 A CA -0.509 51.627 52.037 0.165 0.000 0.729 261 A CB 1.312 20.390 19.000 0.131 0.000 1.194 261 A HN 0.789 nan 8.150 nan 0.000 0.442 262 Q N 0.336 120.253 119.800 0.196 0.000 2.423 262 Q HA 0.612 4.953 4.340 0.001 0.000 0.278 262 Q C -1.919 174.195 176.000 0.190 0.000 1.097 262 Q CA -0.702 55.202 55.803 0.168 0.000 0.809 262 Q CB 3.051 31.854 28.738 0.107 0.000 1.391 262 Q HN 0.731 nan 8.270 nan 0.000 0.428 263 Y N 0.821 121.118 120.300 -0.005 0.000 2.421 263 Y HA 0.311 4.862 4.550 0.001 0.000 0.339 263 Y C -1.302 174.508 175.900 -0.150 0.000 0.996 263 Y CA -0.744 57.287 58.100 -0.115 0.000 1.046 263 Y CB 2.036 40.362 38.460 -0.222 0.000 1.226 263 Y HN 0.521 nan 8.280 nan 0.000 0.445 264 Q N 5.626 124.929 119.800 -0.829 0.000 2.465 264 Q HA 0.370 4.711 4.340 0.001 0.000 0.237 264 Q C -1.691 173.899 176.000 -0.683 0.000 1.051 264 Q CA -0.207 55.259 55.803 -0.562 0.000 0.874 264 Q CB -0.104 28.382 28.738 -0.420 0.000 1.207 264 Q HN 0.558 nan 8.270 nan 0.000 0.508 265 F N 1.521 121.317 119.950 -0.257 0.000 2.490 265 F HA 0.027 4.554 4.527 0.001 0.000 0.336 265 F C 1.387 177.116 175.800 -0.118 0.000 1.178 265 F CA 0.360 58.340 58.000 -0.033 0.000 1.301 265 F CB 0.710 39.785 39.000 0.125 0.000 1.175 265 F HN 0.568 nan 8.300 nan 0.000 0.593 266 D N 1.155 121.748 120.400 0.322 0.000 2.183 266 D HA -0.149 4.492 4.640 0.001 0.000 0.203 266 D C 1.889 178.302 176.300 0.188 0.000 0.969 266 D CA 1.247 55.357 54.000 0.183 0.000 0.842 266 D CB -0.234 40.690 40.800 0.207 0.000 0.957 266 D HN 0.461 nan 8.370 nan 0.000 0.484 267 F N -0.924 119.102 119.950 0.127 0.000 2.802 267 F HA 0.352 4.879 4.527 0.001 0.000 0.300 267 F C 1.455 177.285 175.800 0.049 0.000 1.168 267 F CA 0.446 58.508 58.000 0.103 0.000 1.433 267 F CB -0.345 38.733 39.000 0.129 0.000 1.115 267 F HN -0.019 nan 8.300 nan 0.000 0.582 268 G N 0.355 108.853 108.800 -0.504 0.000 2.192 268 G HA2 -0.172 3.789 3.960 0.001 0.000 0.193 268 G HA3 -0.172 3.789 3.960 0.001 0.000 0.193 268 G C -0.474 174.056 174.900 -0.617 0.000 0.999 268 G CA -0.179 44.579 45.100 -0.571 0.000 0.659 268 G HN 0.499 nan 8.290 nan 0.000 0.503 269 L N 1.287 122.091 121.223 -0.699 0.000 2.312 269 L HA 0.832 5.173 4.340 0.001 0.000 0.281 269 L C 0.546 177.437 176.870 0.035 0.000 1.070 269 L CA -0.768 53.929 54.840 -0.239 0.000 0.805 269 L CB 1.082 42.990 42.059 -0.253 0.000 1.174 269 L HN 0.225 nan 8.230 nan 0.000 0.434 270 R N 6.789 127.355 120.500 0.111 0.000 2.513 270 R HA 0.446 4.786 4.340 0.001 0.000 0.283 270 R C -2.773 173.623 176.300 0.160 0.000 1.535 270 R CA -1.594 54.592 56.100 0.143 0.000 1.315 270 R CB 0.963 31.353 30.300 0.150 0.000 1.163 270 R HN 0.443 nan 8.270 nan 0.000 0.573 271 P HA 0.011 nan 4.420 nan 0.000 0.269 271 P C -0.849 176.552 177.300 0.169 0.000 1.209 271 P CA 0.020 63.247 63.100 0.212 0.000 0.776 271 P CB 1.569 33.441 31.700 0.287 0.000 0.876 272 S N 2.587 118.374 115.700 0.145 0.000 2.594 272 S HA 0.584 5.054 4.470 0.001 0.000 0.296 272 S C -1.006 173.682 174.600 0.145 0.000 1.124 272 S CA -0.685 57.592 58.200 0.129 0.000 1.011 272 S CB 0.216 63.471 63.200 0.091 0.000 1.016 272 S HN 0.158 nan 8.310 nan 0.000 0.485 273 I N 3.740 124.403 120.570 0.154 0.000 2.436 273 I HA 0.755 4.925 4.170 0.001 0.000 0.289 273 I C 0.091 176.324 176.117 0.193 0.000 1.010 273 I CA -0.510 60.894 61.300 0.173 0.000 1.098 273 I CB 1.093 39.188 38.000 0.159 0.000 1.266 273 I HN 0.823 nan 8.210 nan 0.000 0.434 274 A N 6.286 129.244 122.820 0.230 0.000 2.549 274 A HA 0.744 5.064 4.320 0.001 0.000 0.297 274 A C -2.114 175.644 177.584 0.289 0.000 1.061 274 A CA -0.529 51.650 52.037 0.237 0.000 0.690 274 A CB 1.985 21.108 19.000 0.206 0.000 1.287 274 A HN 0.585 nan 8.150 nan 0.000 0.402 275 Y N 0.655 120.976 120.300 0.035 0.000 2.406 275 Y HA 0.696 5.246 4.550 0.001 0.000 0.340 275 Y C -0.680 175.026 175.900 -0.323 0.000 0.975 275 Y CA -0.163 57.822 58.100 -0.193 0.000 1.056 275 Y CB 2.318 40.679 38.460 -0.166 0.000 1.210 275 Y HN 0.625 nan 8.280 nan 0.000 0.448 276 T N 7.041 120.791 114.554 -1.340 0.000 2.928 276 T HA 0.383 4.734 4.350 0.001 0.000 0.296 276 T C -1.598 172.336 174.700 -1.276 0.000 1.000 276 T CA -0.910 60.497 62.100 -1.155 0.000 0.989 276 T CB 1.057 69.262 68.868 -1.106 0.000 1.005 276 T HN 0.574 nan 8.240 nan 0.000 0.442 277 K N 1.999 121.915 120.400 -0.807 0.000 2.565 277 K HA 0.564 4.884 4.320 0.001 0.000 0.249 277 K C -1.322 175.119 176.600 -0.265 0.000 0.958 277 K CA -0.506 55.472 56.287 -0.514 0.000 0.806 277 K CB 1.520 33.795 32.500 -0.374 0.000 1.194 277 K HN 0.543 nan 8.250 nan 0.000 0.434 278 S N 4.625 120.205 115.700 -0.201 0.000 2.640 278 S HA 0.349 4.819 4.470 0.001 0.000 0.320 278 S C -1.324 173.234 174.600 -0.071 0.000 1.097 278 S CA -0.852 57.276 58.200 -0.120 0.000 1.092 278 S CB 0.362 63.511 63.200 -0.085 0.000 0.988 278 S HN 0.616 nan 8.310 nan 0.000 0.470 279 K N 3.027 123.394 120.400 -0.054 0.000 2.221 279 K HA 0.825 5.146 4.320 0.001 0.000 0.258 279 K C -0.489 176.102 176.600 -0.016 0.000 0.944 279 K CA -0.897 55.376 56.287 -0.024 0.000 0.823 279 K CB 1.749 34.245 32.500 -0.006 0.000 1.113 279 K HN 0.425 nan 8.250 nan 0.000 0.431 280 A N 3.370 126.187 122.820 -0.004 0.000 2.306 280 A HA 0.425 4.745 4.320 0.001 0.000 0.314 280 A C -0.830 176.762 177.584 0.013 0.000 1.164 280 A CA -0.793 51.246 52.037 0.002 0.000 0.822 280 A CB 0.595 19.596 19.000 0.002 0.000 1.130 280 A HN 0.786 nan 8.150 nan 0.000 0.496 281 K N 1.239 121.650 120.400 0.019 0.000 2.324 281 K HA 0.454 4.774 4.320 0.001 0.000 0.253 281 K C -1.268 175.350 176.600 0.029 0.000 0.932 281 K CA -0.694 55.609 56.287 0.027 0.000 0.799 281 K CB 1.443 33.963 32.500 0.033 0.000 1.154 281 K HN 0.680 nan 8.250 nan 0.000 0.425 282 D N 0.109 120.527 120.400 0.030 0.000 3.091 282 D HA -0.128 4.512 4.640 0.001 0.000 0.216 282 D C -0.357 175.961 176.300 0.030 0.000 1.129 282 D CA 0.574 54.592 54.000 0.030 0.000 0.913 282 D CB -1.562 39.257 40.800 0.032 0.000 1.101 282 D HN 0.195 nan 8.370 nan 0.000 0.426 283 V N 2.502 122.433 119.914 0.027 0.000 2.442 283 V HA -0.099 4.022 4.120 0.001 0.000 0.272 283 V C 1.255 177.366 176.094 0.027 0.000 0.989 283 V CA 0.115 62.430 62.300 0.026 0.000 1.123 283 V CB -0.001 31.834 31.823 0.020 0.000 1.008 283 V HN 0.125 nan 8.190 nan 0.000 0.469 284 E N 5.073 125.290 120.200 0.028 0.000 3.288 284 E HA -0.086 4.265 4.350 0.001 0.000 0.237 284 E C 1.245 177.862 176.600 0.027 0.000 0.958 284 E CA 0.917 57.334 56.400 0.028 0.000 0.947 284 E CB -0.645 29.072 29.700 0.028 0.000 0.896 284 E HN 1.035 nan 8.360 nan 0.000 0.566 285 G N 3.209 112.026 108.800 0.027 0.000 2.659 285 G HA2 -0.351 3.610 3.960 0.001 0.000 0.212 285 G HA3 -0.351 3.610 3.960 0.001 0.000 0.212 285 G C 0.803 175.722 174.900 0.032 0.000 1.226 285 G CA 0.074 45.191 45.100 0.028 0.000 0.739 285 G HN 0.433 nan 8.290 nan 0.000 0.528 286 I N 2.250 122.842 120.570 0.036 0.000 2.333 286 I HA 0.405 4.576 4.170 0.001 0.000 0.246 286 I C 2.494 178.632 176.117 0.034 0.000 1.106 286 I CA 2.514 63.838 61.300 0.041 0.000 1.411 286 I CB -0.765 37.263 38.000 0.046 0.000 1.082 286 I HN 1.647 nan 8.210 nan 0.000 0.420 287 G N -0.118 108.701 108.800 0.031 0.000 3.298 287 G HA2 -0.232 3.729 3.960 0.001 0.000 0.260 287 G HA3 -0.232 3.729 3.960 0.001 0.000 0.260 287 G C -0.561 174.356 174.900 0.028 0.000 1.681 287 G CA 0.018 45.136 45.100 0.029 0.000 1.094 287 G HN 0.275 nan 8.290 nan 0.000 0.575 288 D N 0.876 121.293 120.400 0.029 0.000 2.344 288 D HA 0.626 5.267 4.640 0.001 0.000 0.239 288 D C -0.179 176.137 176.300 0.027 0.000 1.064 288 D CA 0.051 54.067 54.000 0.027 0.000 0.829 288 D CB 1.924 42.741 40.800 0.029 0.000 1.129 288 D HN 0.621 nan 8.370 nan 0.000 0.506 289 V N 1.566 121.493 119.914 0.021 0.000 2.760 289 V HA 0.342 4.463 4.120 0.001 0.000 0.309 289 V C -0.607 175.492 176.094 0.009 0.000 1.077 289 V CA -1.109 61.203 62.300 0.020 0.000 0.910 289 V CB 2.318 34.153 31.823 0.020 0.000 1.008 289 V HN 0.309 nan 8.190 nan 0.000 0.424 290 D N 2.902 123.307 120.400 0.008 0.000 2.348 290 D HA 0.409 5.050 4.640 0.001 0.000 0.253 290 D C 0.874 177.170 176.300 -0.007 0.000 1.161 290 D CA -0.034 53.962 54.000 -0.007 0.000 0.876 290 D CB 1.834 42.627 40.800 -0.011 0.000 1.160 290 D HN 0.417 nan 8.370 nan 0.000 0.459 291 L N 1.153 122.369 121.223 -0.011 0.000 2.221 291 L HA 0.151 4.492 4.340 0.001 0.000 0.202 291 L C 0.434 177.313 176.870 0.016 0.000 1.074 291 L CA 0.508 55.350 54.840 0.004 0.000 0.795 291 L CB 0.141 42.213 42.059 0.021 0.000 0.960 291 L HN 0.128 nan 8.230 nan 0.000 0.458 292 V N 0.031 119.935 119.914 -0.018 0.000 2.760 292 V HA 0.499 4.619 4.120 0.001 0.000 0.309 292 V C -1.190 174.800 176.094 -0.173 0.000 1.077 292 V CA -0.695 61.588 62.300 -0.029 0.000 0.910 292 V CB 1.994 33.801 31.823 -0.027 0.000 1.008 292 V HN 0.236 nan 8.190 nan 0.000 0.424 293 N N 3.378 121.961 118.700 -0.194 0.000 2.839 293 N HA 0.455 5.196 4.740 0.001 0.000 0.258 293 N C -1.702 173.639 175.510 -0.282 0.000 1.150 293 N CA -0.393 52.446 53.050 -0.351 0.000 0.957 293 N CB 1.670 40.048 38.487 -0.181 0.000 1.560 293 N HN 0.742 nan 8.380 nan 0.000 0.588 294 Y N 0.866 120.864 120.300 -0.502 0.000 2.662 294 Y HA 0.651 5.202 4.550 0.001 0.000 0.334 294 Y C -2.079 173.500 175.900 -0.534 0.000 1.185 294 Y CA -1.479 56.363 58.100 -0.431 0.000 1.074 294 Y CB 0.450 38.631 38.460 -0.465 0.000 1.330 294 Y HN 0.117 nan 8.280 nan 0.000 0.458 295 F N 1.883 121.962 119.950 0.214 0.000 2.443 295 F HA 0.539 5.067 4.527 0.001 0.000 0.335 295 F C 0.169 176.048 175.800 0.132 0.000 1.104 295 F CA -0.594 57.536 58.000 0.217 0.000 1.013 295 F CB 1.842 40.932 39.000 0.150 0.000 1.136 295 F HN 0.553 nan 8.300 nan 0.000 0.470 296 E N 3.062 123.460 120.200 0.331 0.000 2.165 296 E HA 0.474 4.824 4.350 0.001 0.000 0.266 296 E C -1.833 174.868 176.600 0.168 0.000 0.889 296 E CA -0.447 56.040 56.400 0.145 0.000 0.756 296 E CB 2.024 31.813 29.700 0.147 0.000 1.131 296 E HN 0.431 nan 8.360 nan 0.000 0.411 297 V N 3.529 123.528 119.914 0.142 0.000 2.444 297 V HA 0.803 4.924 4.120 0.001 0.000 0.294 297 V C 0.334 176.548 176.094 0.201 0.000 1.022 297 V CA -0.252 62.157 62.300 0.182 0.000 0.850 297 V CB 1.478 33.425 31.823 0.206 0.000 0.992 297 V HN 0.744 nan 8.190 nan 0.000 0.426 298 G N 3.069 111.969 108.800 0.167 0.000 2.608 298 G HA2 0.869 4.829 3.960 0.001 0.000 0.291 298 G HA3 0.869 4.829 3.960 0.001 0.000 0.291 298 G C -1.580 173.397 174.900 0.129 0.000 1.425 298 G CA -0.075 45.118 45.100 0.155 0.000 0.787 298 G HN 1.153 nan 8.290 nan 0.000 0.484 299 A N -0.302 122.590 122.820 0.120 0.000 2.517 299 A HA 0.830 5.150 4.320 0.001 0.000 0.297 299 A C -0.500 177.133 177.584 0.081 0.000 1.050 299 A CA -0.464 51.635 52.037 0.104 0.000 0.694 299 A CB 1.659 20.730 19.000 0.118 0.000 1.277 299 A HN 0.948 nan 8.150 nan 0.000 0.400 300 T N 1.657 116.217 114.554 0.011 0.000 2.824 300 T HA 0.514 4.864 4.350 0.001 0.000 0.280 300 T C -1.151 173.413 174.700 -0.227 0.000 0.995 300 T CA 0.090 62.111 62.100 -0.132 0.000 1.009 300 T CB 0.703 69.365 68.868 -0.345 0.000 0.955 300 T HN 0.517 nan 8.240 nan 0.000 0.452 301 Y N 3.065 123.117 120.300 -0.413 0.000 2.334 301 Y HA 0.472 5.023 4.550 0.001 0.000 0.336 301 Y C -1.417 174.112 175.900 -0.618 0.000 0.960 301 Y CA -1.301 56.528 58.100 -0.452 0.000 1.164 301 Y CB 0.615 38.832 38.460 -0.406 0.000 1.155 301 Y HN 0.620 nan 8.280 nan 0.000 0.478 302 Y N 7.209 127.001 120.300 -0.848 0.000 2.454 302 Y HA 0.198 4.748 4.550 0.001 0.000 0.345 302 Y C 0.331 175.796 175.900 -0.724 0.000 0.970 302 Y CA -0.564 57.190 58.100 -0.576 0.000 1.204 302 Y CB 0.205 38.454 38.460 -0.351 0.000 1.122 302 Y HN 0.684 nan 8.280 nan 0.000 0.514 303 F N 1.372 121.262 119.950 -0.101 0.000 2.171 303 F HA -0.199 4.329 4.527 0.001 0.000 0.300 303 F C 0.836 176.645 175.800 0.016 0.000 1.090 303 F CA 1.156 59.173 58.000 0.030 0.000 1.293 303 F CB -0.249 38.840 39.000 0.147 0.000 1.013 303 F HN 0.604 nan 8.300 nan 0.000 0.486 304 N N -1.434 117.391 118.700 0.208 0.000 3.593 304 N HA 0.062 4.803 4.740 0.001 0.000 0.357 304 N C -0.026 175.534 175.510 0.084 0.000 1.518 304 N CA -0.387 52.727 53.050 0.107 0.000 0.823 304 N CB -0.030 38.522 38.487 0.109 0.000 2.346 304 N HN -0.064 nan 8.380 nan 0.000 0.521 305 K N -0.886 119.534 120.400 0.032 0.000 2.418 305 K HA 0.269 4.589 4.320 0.001 0.000 0.195 305 K C 0.131 176.733 176.600 0.003 0.000 1.035 305 K CA 1.006 57.290 56.287 -0.005 0.000 1.003 305 K CB -0.259 32.219 32.500 -0.035 0.000 0.793 305 K HN 0.439 nan 8.250 nan 0.000 0.494 306 N N -0.607 118.104 118.700 0.017 0.000 2.510 306 N HA 0.104 4.844 4.740 0.001 0.000 0.186 306 N C -0.126 175.352 175.510 -0.055 0.000 1.051 306 N CA -0.154 52.844 53.050 -0.086 0.000 0.877 306 N CB 0.338 38.775 38.487 -0.083 0.000 1.183 306 N HN 0.027 nan 8.380 nan 0.000 0.443 307 M N 0.531 120.211 119.600 0.132 0.000 2.705 307 M HA 0.495 4.975 4.480 0.001 0.000 0.311 307 M C -1.339 175.171 176.300 0.350 0.000 1.214 307 M CA -0.578 54.877 55.300 0.258 0.000 0.920 307 M CB 1.781 34.557 32.600 0.294 0.000 1.687 307 M HN 0.108 nan 8.290 nan 0.000 0.481 308 S N 0.009 115.945 115.700 0.393 0.000 2.712 308 S HA 0.673 5.143 4.470 0.001 0.000 0.279 308 S C -1.068 173.637 174.600 0.176 0.000 1.025 308 S CA -0.460 57.855 58.200 0.192 0.000 0.861 308 S CB 0.315 63.458 63.200 -0.095 0.000 1.091 308 S HN 1.148 nan 8.310 nan 0.000 0.457 309 T N -0.751 113.839 114.554 0.062 0.000 2.865 309 T HA 0.908 5.259 4.350 0.001 0.000 0.294 309 T C -1.206 173.493 174.700 -0.002 0.000 1.119 309 T CA -0.707 61.391 62.100 -0.004 0.000 1.007 309 T CB 1.441 70.345 68.868 0.060 0.000 1.225 309 T HN 2.083 nan 8.240 nan 0.000 0.515 310 Y N -1.932 118.354 120.300 -0.023 0.000 2.592 310 Y HA 0.737 5.288 4.550 0.001 0.000 0.334 310 Y C -2.010 173.897 175.900 0.012 0.000 1.136 310 Y CA -1.646 56.432 58.100 -0.038 0.000 1.042 310 Y CB 0.785 39.197 38.460 -0.082 0.000 1.325 310 Y HN 0.559 nan 8.280 nan 0.000 0.457 311 V N 2.536 122.591 119.914 0.234 0.000 2.444 311 V HA 0.406 4.527 4.120 0.001 0.000 0.294 311 V C -1.256 174.985 176.094 0.244 0.000 1.022 311 V CA -0.389 62.032 62.300 0.202 0.000 0.850 311 V CB 1.417 33.307 31.823 0.112 0.000 0.992 311 V HN 0.799 nan 8.190 nan 0.000 0.426 312 D N 3.183 123.742 120.400 0.266 0.000 2.408 312 D HA 0.379 5.019 4.640 0.001 0.000 0.243 312 D C -1.530 174.984 176.300 0.357 0.000 1.075 312 D CA -0.238 53.898 54.000 0.226 0.000 0.832 312 D CB 1.445 42.272 40.800 0.044 0.000 1.162 312 D HN 0.434 nan 8.370 nan 0.000 0.515 313 Y N 5.348 125.735 120.300 0.145 0.000 2.326 313 Y HA 0.415 4.966 4.550 0.001 0.000 0.331 313 Y C -1.254 174.646 175.900 0.001 0.000 0.962 313 Y CA -1.266 56.892 58.100 0.097 0.000 1.167 313 Y CB 0.647 39.153 38.460 0.076 0.000 1.148 313 Y HN 0.237 nan 8.280 nan 0.000 0.463 314 I N 8.303 128.598 120.570 -0.459 0.000 2.312 314 I HA 0.262 4.432 4.170 0.001 0.000 0.290 314 I C -0.137 175.504 176.117 -0.794 0.000 1.008 314 I CA -0.657 60.192 61.300 -0.750 0.000 1.226 314 I CB 1.015 38.311 38.000 -1.173 0.000 1.371 314 I HN 0.602 nan 8.210 nan 0.000 0.468 315 I N 6.016 126.239 120.570 -0.578 0.000 2.256 315 I HA 0.119 4.290 4.170 0.001 0.000 0.294 315 I C 0.660 176.712 176.117 -0.109 0.000 1.127 315 I CA -0.347 60.754 61.300 -0.331 0.000 1.247 315 I CB -0.146 37.776 38.000 -0.131 0.000 1.460 315 I HN 0.430 nan 8.210 nan 0.000 0.511 316 N N 5.198 123.816 118.700 -0.136 0.000 2.427 316 N HA -0.014 4.727 4.740 0.001 0.000 0.269 316 N C 0.824 176.355 175.510 0.035 0.000 1.235 316 N CA 0.277 53.295 53.050 -0.054 0.000 0.934 316 N CB 0.858 39.322 38.487 -0.039 0.000 1.121 316 N HN 0.402 nan 8.380 nan 0.000 0.480 317 Q N 2.357 122.188 119.800 0.053 0.000 2.403 317 Q HA 0.173 4.513 4.340 0.001 0.000 0.203 317 Q C 0.118 176.147 176.000 0.048 0.000 0.932 317 Q CA 0.029 55.877 55.803 0.076 0.000 0.945 317 Q CB 0.396 29.175 28.738 0.069 0.000 1.045 317 Q HN 0.585 nan 8.270 nan 0.000 0.511 318 I N 3.019 123.611 120.570 0.037 0.000 2.588 318 I HA -0.021 4.150 4.170 0.001 0.000 0.283 318 I C 0.805 176.951 176.117 0.049 0.000 1.119 318 I CA -0.087 61.237 61.300 0.040 0.000 1.419 318 I CB 0.443 38.470 38.000 0.044 0.000 1.394 318 I HN 0.136 nan 8.210 nan 0.000 0.562 319 D N 3.578 124.008 120.400 0.050 0.000 2.437 319 D HA 0.121 4.762 4.640 0.001 0.000 0.259 319 D C 0.696 177.031 176.300 0.058 0.000 1.118 319 D CA -0.433 53.599 54.000 0.054 0.000 1.017 319 D CB 1.131 41.963 40.800 0.053 0.000 1.120 319 D HN 0.462 nan 8.370 nan 0.000 0.541 320 S N -0.939 114.797 115.700 0.060 0.000 2.555 320 S HA -0.096 4.374 4.470 0.001 0.000 0.230 320 S C 0.485 175.137 174.600 0.087 0.000 0.978 320 S CA 0.288 58.530 58.200 0.070 0.000 0.934 320 S CB -0.164 63.073 63.200 0.062 0.000 0.766 320 S HN 0.395 nan 8.310 nan 0.000 0.533 321 D N 1.939 122.386 120.400 0.077 0.000 2.342 321 D HA 0.137 4.777 4.640 0.001 0.000 0.221 321 D C 0.080 176.443 176.300 0.106 0.000 1.101 321 D CA -0.097 53.953 54.000 0.083 0.000 0.837 321 D CB -0.431 40.404 40.800 0.057 0.000 0.938 321 D HN 0.403 nan 8.370 nan 0.000 0.508 322 N N 1.815 120.578 118.700 0.106 0.000 2.411 322 N HA -0.102 4.639 4.740 0.001 0.000 0.261 322 N C 1.067 176.671 175.510 0.157 0.000 1.248 322 N CA 0.209 53.316 53.050 0.095 0.000 0.885 322 N CB 0.717 39.236 38.487 0.053 0.000 1.062 322 N HN -0.134 nan 8.380 nan 0.000 0.471 323 K N 3.762 124.243 120.400 0.135 0.000 2.362 323 K HA -0.029 4.292 4.320 0.001 0.000 0.200 323 K C 1.326 178.042 176.600 0.193 0.000 1.046 323 K CA 0.709 57.113 56.287 0.195 0.000 0.952 323 K CB 0.184 32.753 32.500 0.115 0.000 0.753 323 K HN 0.629 nan 8.250 nan 0.000 0.466 324 L N -1.026 120.217 121.223 0.032 0.000 2.590 324 L HA 0.143 4.484 4.340 0.001 0.000 0.227 324 L C 0.966 177.620 176.870 -0.359 0.000 1.099 324 L CA 0.435 55.207 54.840 -0.113 0.000 0.872 324 L CB 0.222 42.234 42.059 -0.080 0.000 1.088 324 L HN 0.323 nan 8.230 nan 0.000 0.479 325 G N 0.510 109.117 108.800 -0.322 0.000 2.141 325 G HA2 -0.231 3.730 3.960 0.001 0.000 0.231 325 G HA3 -0.231 3.730 3.960 0.001 0.000 0.231 325 G C 0.235 175.015 174.900 -0.199 0.000 0.984 325 G CA -0.067 44.777 45.100 -0.426 0.000 0.660 325 G HN 0.041 nan 8.290 nan 0.000 0.525 326 V N 1.404 121.249 119.914 -0.115 0.000 2.557 326 V HA 0.405 4.525 4.120 0.001 0.000 0.301 326 V C 1.817 177.894 176.094 -0.028 0.000 1.026 326 V CA 0.576 62.838 62.300 -0.063 0.000 1.137 326 V CB 0.565 32.373 31.823 -0.025 0.000 0.917 326 V HN 1.005 nan 8.190 nan 0.000 0.484 327 G N 3.966 112.750 108.800 -0.027 0.000 2.368 327 G HA2 0.185 4.146 3.960 0.001 0.000 0.233 327 G HA3 0.185 4.146 3.960 0.001 0.000 0.233 327 G C 0.867 175.790 174.900 0.037 0.000 1.267 327 G CA 0.293 45.394 45.100 0.001 0.000 0.873 327 G HN 1.147 nan 8.290 nan 0.000 0.539 328 S N 0.112 115.838 115.700 0.043 0.000 2.603 328 S HA 0.177 4.648 4.470 0.001 0.000 0.232 328 S C 0.162 174.793 174.600 0.052 0.000 1.016 328 S CA -0.340 57.891 58.200 0.052 0.000 0.976 328 S CB 0.579 63.810 63.200 0.051 0.000 0.921 328 S HN 0.469 nan 8.310 nan 0.000 0.516 329 D N 2.534 122.967 120.400 0.054 0.000 2.348 329 D HA 0.459 5.099 4.640 0.001 0.000 0.249 329 D C -0.620 175.708 176.300 0.047 0.000 1.110 329 D CA -0.153 53.881 54.000 0.057 0.000 0.967 329 D CB 0.825 41.664 40.800 0.064 0.000 1.139 329 D HN 0.136 nan 8.370 nan 0.000 0.466 330 D N -0.449 119.980 120.400 0.048 0.000 2.354 330 D HA 0.427 5.068 4.640 0.001 0.000 0.247 330 D C -0.341 175.998 176.300 0.065 0.000 1.138 330 D CA 0.165 54.170 54.000 0.009 0.000 0.958 330 D CB 0.880 41.718 40.800 0.063 0.000 1.144 330 D HN 0.030 nan 8.370 nan 0.000 0.458 331 T N 0.097 114.658 114.554 0.011 0.000 2.991 331 T HA 0.409 4.760 4.350 0.001 0.000 0.303 331 T C -0.658 174.167 174.700 0.210 0.000 1.015 331 T CA -0.617 61.532 62.100 0.082 0.000 1.007 331 T CB 1.373 70.209 68.868 -0.052 0.000 1.034 331 T HN -0.010 nan 8.240 nan 0.000 0.446 332 V N 2.427 122.554 119.914 0.354 0.000 2.483 332 V HA 0.842 4.962 4.120 0.001 0.000 0.295 332 V C 0.086 176.405 176.094 0.375 0.000 1.035 332 V CA -0.787 61.769 62.300 0.427 0.000 0.896 332 V CB 1.518 33.539 31.823 0.331 0.000 0.986 332 V HN 1.089 nan 8.190 nan 0.000 0.447 333 A N 4.557 127.565 122.820 0.313 0.000 2.331 333 A HA 0.850 5.171 4.320 0.001 0.000 0.320 333 A C -0.897 176.839 177.584 0.253 0.000 1.138 333 A CA -0.526 51.631 52.037 0.201 0.000 0.790 333 A CB 1.521 20.447 19.000 -0.123 0.000 1.206 333 A HN 0.648 nan 8.150 nan 0.000 0.470 334 V N 1.965 122.041 119.914 0.270 0.000 2.448 334 V HA 0.760 4.880 4.120 0.001 0.000 0.295 334 V C 0.591 176.638 176.094 -0.078 0.000 1.025 334 V CA 0.016 62.390 62.300 0.123 0.000 0.859 334 V CB 1.638 33.615 31.823 0.257 0.000 0.988 334 V HN 1.209 nan 8.190 nan 0.000 0.431 335 G N 3.737 112.231 108.800 -0.509 0.000 2.571 335 G HA2 0.767 4.727 3.960 0.001 0.000 0.304 335 G HA3 0.767 4.727 3.960 0.001 0.000 0.304 335 G C -1.500 173.082 174.900 -0.530 0.000 1.314 335 G CA -0.545 44.130 45.100 -0.708 0.000 0.975 335 G HN 0.727 nan 8.290 nan 0.000 0.485 336 I N 2.107 122.538 120.570 -0.232 0.000 2.476 336 I HA 0.510 4.681 4.170 0.001 0.000 0.281 336 I C -1.286 174.833 176.117 0.004 0.000 1.040 336 I CA -0.770 60.490 61.300 -0.067 0.000 1.094 336 I CB 1.476 39.476 38.000 -0.001 0.000 1.219 336 I HN 0.185 nan 8.210 nan 0.000 0.450 337 V N 8.258 128.212 119.914 0.066 0.000 2.357 337 V HA 0.314 4.434 4.120 0.001 0.000 0.284 337 V C -0.664 175.527 176.094 0.161 0.000 1.018 337 V CA -0.551 61.809 62.300 0.100 0.000 0.841 337 V CB 1.403 33.303 31.823 0.129 0.000 0.991 337 V HN 0.616 nan 8.190 nan 0.000 0.437 338 Y N 5.313 125.646 120.300 0.055 0.000 2.376 338 Y HA 0.717 5.268 4.550 0.001 0.000 0.325 338 Y C 0.042 176.000 175.900 0.097 0.000 1.199 338 Y CA -0.286 57.865 58.100 0.086 0.000 1.206 338 Y CB 1.439 39.945 38.460 0.077 0.000 1.229 338 Y HN 0.735 nan 8.280 nan 0.000 0.480 339 Q N 4.968 124.270 119.800 -0.830 0.000 2.527 339 Q HA 0.449 4.789 4.340 0.001 0.000 0.280 339 Q C -2.097 173.609 176.000 -0.491 0.000 0.977 339 Q CA -0.912 54.617 55.803 -0.457 0.000 0.837 339 Q CB 2.026 30.638 28.738 -0.210 0.000 1.454 339 Q HN 0.682 nan 8.270 nan 0.000 0.387 340 F N 0.000 119.831 119.950 -0.199 0.000 2.286 340 F HA 0.000 4.528 4.527 0.001 0.000 0.279 340 F CA 0.000 57.962 58.000 -0.064 0.000 1.383 340 F CB 0.000 39.045 39.000 0.075 0.000 1.145 340 F HN 0.000 nan 8.300 nan 0.000 0.574