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 3k1b_1_A 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 0.000 177.686 177.584 0.171 0.000 1.274 1 A CA 0.000 52.125 52.037 0.147 0.000 0.836 1 A CB 0.000 19.072 19.000 0.120 0.000 0.831 2 E N 2.179 122.457 120.200 0.129 0.000 2.360 2 E HA 0.427 4.777 4.350 -0.000 0.000 0.269 2 E C 0.238 176.921 176.600 0.137 0.000 1.022 2 E CA 0.237 56.721 56.400 0.140 0.000 0.887 2 E CB 0.505 30.269 29.700 0.107 0.000 0.990 2 E HN 1.135 nan 8.360 nan 0.000 0.426 3 I N 1.695 122.363 120.570 0.164 0.000 4.310 3 I HA 0.360 4.530 4.170 -0.000 0.000 0.328 3 I C -1.230 174.996 176.117 0.181 0.000 1.406 3 I CA -0.652 60.733 61.300 0.143 0.000 1.174 3 I CB 0.443 38.531 38.000 0.147 0.000 1.279 3 I HN 0.534 nan 8.210 nan 0.000 0.471 4 Y N 1.667 121.995 120.300 0.045 0.000 2.504 4 Y HA 0.589 5.139 4.550 -0.000 0.000 0.344 4 Y C -1.398 174.520 175.900 0.031 0.000 1.023 4 Y CA -0.873 57.243 58.100 0.028 0.000 1.020 4 Y CB 1.579 40.047 38.460 0.013 0.000 1.282 4 Y HN 0.107 nan 8.280 nan 0.000 0.454 5 N N 4.730 123.390 118.700 -0.066 0.000 2.732 5 N HA 0.158 4.898 4.740 -0.000 0.000 0.230 5 N C -2.121 173.339 175.510 -0.083 0.000 1.487 5 N CA -0.329 52.773 53.050 0.087 0.000 0.765 5 N CB 0.484 39.001 38.487 0.050 0.000 1.384 5 N HN 0.592 nan 8.380 nan 0.000 0.530 6 K N 0.495 120.895 120.400 -0.000 0.000 2.267 6 K HA 0.408 4.728 4.320 -0.000 0.000 0.246 6 K C -0.439 176.305 176.600 0.241 0.000 0.954 6 K CA -0.503 55.821 56.287 0.062 0.000 0.824 6 K CB 1.411 33.895 32.500 -0.027 0.000 1.167 6 K HN 0.127 nan 8.250 nan 0.000 0.431 7 D N 0.093 120.568 120.400 0.124 0.000 3.103 7 D HA -0.121 4.519 4.640 -0.000 0.000 0.211 7 D C 0.585 176.939 176.300 0.091 0.000 1.100 7 D CA 1.653 55.718 54.000 0.107 0.000 0.961 7 D CB -1.181 39.694 40.800 0.126 0.000 1.093 7 D HN 1.018 nan 8.370 nan 0.000 0.427 8 G N -0.004 108.851 108.800 0.092 0.000 2.198 8 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.260 8 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.260 8 G C 0.070 175.027 174.900 0.095 0.000 1.025 8 G CA 0.606 45.754 45.100 0.081 0.000 0.769 8 G HN 0.609 nan 8.290 nan 0.000 0.507 9 N N 0.227 119.008 118.700 0.135 0.000 2.459 9 N HA 0.733 5.473 4.740 -0.000 0.000 0.288 9 N C -0.363 175.262 175.510 0.192 0.000 1.186 9 N CA -0.474 52.653 53.050 0.128 0.000 0.917 9 N CB 0.816 39.331 38.487 0.047 0.000 1.219 9 N HN 0.508 nan 8.380 nan 0.000 0.525 10 K N -0.162 120.329 120.400 0.152 0.000 2.656 10 K HA 0.399 4.718 4.320 -0.000 0.000 0.253 10 K C -1.873 174.813 176.600 0.142 0.000 1.002 10 K CA -0.814 55.590 56.287 0.194 0.000 0.880 10 K CB 0.811 33.405 32.500 0.156 0.000 1.232 10 K HN 0.106 nan 8.250 nan 0.000 0.456 11 V N 2.172 122.167 119.914 0.134 0.000 2.364 11 V HA 0.227 4.347 4.120 -0.000 0.000 0.272 11 V C -0.412 175.782 176.094 0.165 0.000 1.036 11 V CA -0.396 61.949 62.300 0.075 0.000 0.880 11 V CB 1.028 32.809 31.823 -0.070 0.000 0.991 11 V HN 0.820 nan 8.190 nan 0.000 0.460 12 D N 4.533 125.062 120.400 0.215 0.000 2.317 12 D HA 0.340 4.980 4.640 -0.000 0.000 0.234 12 D C -0.651 175.887 176.300 0.396 0.000 1.112 12 D CA -0.390 53.767 54.000 0.262 0.000 0.840 12 D CB 1.618 42.545 40.800 0.212 0.000 1.078 12 D HN 0.374 nan 8.370 nan 0.000 0.486 13 L N 6.064 127.519 121.223 0.386 0.000 2.312 13 L HA 0.481 4.821 4.340 -0.000 0.000 0.281 13 L C -1.228 176.004 176.870 0.603 0.000 1.070 13 L CA -0.375 54.749 54.840 0.473 0.000 0.805 13 L CB 0.466 42.743 42.059 0.362 0.000 1.174 13 L HN 0.414 nan 8.230 nan 0.000 0.434 14 Y N 2.368 122.869 120.300 0.335 0.000 2.581 14 Y HA 0.922 5.472 4.550 -0.000 0.000 0.337 14 Y C -0.355 175.387 175.900 -0.263 0.000 1.108 14 Y CA -0.477 57.636 58.100 0.022 0.000 1.033 14 Y CB 1.338 39.786 38.460 -0.021 0.000 1.318 14 Y HN 0.853 nan 8.280 nan 0.000 0.459 15 G N 1.663 109.877 108.800 -0.976 0.000 2.428 15 G HA2 0.604 4.564 3.960 -0.000 0.000 0.304 15 G HA3 0.604 4.564 3.960 -0.000 0.000 0.304 15 G C -2.210 172.305 174.900 -0.641 0.000 1.303 15 G CA -1.209 43.446 45.100 -0.741 0.000 0.825 15 G HN 0.847 nan 8.290 nan 0.000 0.484 16 K N -1.706 118.509 120.400 -0.308 0.000 2.556 16 K HA 0.780 5.100 4.320 -0.000 0.000 0.289 16 K C -1.309 175.229 176.600 -0.103 0.000 1.040 16 K CA -0.833 55.360 56.287 -0.157 0.000 0.894 16 K CB 1.976 34.368 32.500 -0.181 0.000 1.547 16 K HN 1.578 nan 8.250 nan 0.000 0.417 17 A N 1.077 123.877 122.820 -0.033 0.000 2.855 17 A HA 0.463 4.783 4.320 -0.000 0.000 0.313 17 A C -1.192 176.372 177.584 -0.033 0.000 1.173 17 A CA -0.603 51.414 52.037 -0.033 0.000 0.753 17 A CB 0.577 19.600 19.000 0.037 0.000 1.200 17 A HN 0.282 nan 8.150 nan 0.000 0.442 18 V N 1.803 121.662 119.914 -0.091 0.000 2.328 18 V HA 0.530 4.650 4.120 -0.000 0.000 0.278 18 V C 1.051 177.230 176.094 0.142 0.000 1.021 18 V CA -0.144 62.189 62.300 0.054 0.000 0.838 18 V CB 1.346 33.308 31.823 0.232 0.000 0.999 18 V HN 0.927 nan 8.190 nan 0.000 0.447 19 G N 5.447 114.293 108.800 0.077 0.000 2.428 19 G HA2 0.419 4.379 3.960 -0.000 0.000 0.293 19 G HA3 0.419 4.379 3.960 -0.000 0.000 0.293 19 G C -0.730 174.208 174.900 0.065 0.000 1.059 19 G CA 0.004 45.140 45.100 0.060 0.000 1.194 19 G HN 0.418 nan 8.290 nan 0.000 0.435 20 L N 2.452 123.699 121.223 0.040 0.000 2.346 20 L HA 0.701 5.040 4.340 -0.000 0.000 0.274 20 L C -0.903 175.897 176.870 -0.117 0.000 1.007 20 L CA -1.380 53.432 54.840 -0.047 0.000 0.818 20 L CB 2.051 44.019 42.059 -0.152 0.000 1.284 20 L HN 0.564 nan 8.230 nan 0.000 0.424 21 H N 2.407 121.273 119.070 -0.340 0.000 2.679 21 H HA 0.550 5.106 4.556 -0.000 0.000 0.360 21 H C -1.482 173.459 175.328 -0.645 0.000 1.105 21 H CA -0.344 55.411 56.048 -0.488 0.000 1.196 21 H CB 1.167 30.635 29.762 -0.490 0.000 1.636 21 H HN 0.408 nan 8.280 nan 0.000 0.531 22 Y N 3.022 122.921 120.300 -0.667 0.000 2.453 22 Y HA 0.453 5.003 4.550 -0.000 0.000 0.326 22 Y C -0.554 174.873 175.900 -0.788 0.000 1.186 22 Y CA -0.905 56.904 58.100 -0.485 0.000 1.200 22 Y CB 1.037 39.367 38.460 -0.217 0.000 1.247 22 Y HN 0.523 nan 8.280 nan 0.000 0.482 23 F N 0.903 120.925 119.950 0.120 0.000 2.562 23 F HA 0.583 5.109 4.527 -0.000 0.000 0.319 23 F C -0.478 175.346 175.800 0.039 0.000 1.154 23 F CA -0.516 57.494 58.000 0.017 0.000 0.931 23 F CB 1.982 41.015 39.000 0.055 0.000 1.198 23 F HN 0.323 nan 8.300 nan 0.000 0.444 24 S N 1.696 117.518 115.700 0.203 0.000 2.565 24 S HA 0.248 4.717 4.470 -0.000 0.000 0.274 24 S C -1.407 173.229 174.600 0.060 0.000 1.144 24 S CA -1.400 56.860 58.200 0.100 0.000 0.849 24 S CB 1.891 65.107 63.200 0.027 0.000 1.103 24 S HN 0.397 nan 8.310 nan 0.000 0.455 25 K N 1.976 122.399 120.400 0.038 0.000 2.477 25 K HA 0.215 4.535 4.320 -0.000 0.000 0.275 25 K C 1.208 177.819 176.600 0.019 0.000 1.054 25 K CA 1.119 57.420 56.287 0.024 0.000 1.135 25 K CB -0.672 31.835 32.500 0.011 0.000 0.854 25 K HN 1.050 nan 8.250 nan 0.000 0.484 26 G N 3.999 112.814 108.800 0.025 0.000 2.581 26 G HA2 -0.375 3.584 3.960 -0.000 0.000 0.289 26 G HA3 -0.375 3.584 3.960 -0.000 0.000 0.289 26 G C 0.647 175.562 174.900 0.024 0.000 1.303 26 G CA 0.177 45.291 45.100 0.023 0.000 0.931 26 G HN 0.762 nan 8.290 nan 0.000 0.555 27 N N 2.115 120.823 118.700 0.014 0.000 2.580 27 N HA -0.142 4.598 4.740 -0.000 0.000 0.193 27 N C 2.341 177.842 175.510 -0.014 0.000 1.075 27 N CA 2.494 55.548 53.050 0.006 0.000 0.921 27 N CB -0.613 37.873 38.487 -0.003 0.000 0.950 27 N HN 1.892 nan 8.380 nan 0.000 0.449 28 G N 1.554 110.344 108.800 -0.017 0.000 2.587 28 G HA2 -0.490 3.470 3.960 -0.000 0.000 0.246 28 G HA3 -0.490 3.470 3.960 -0.000 0.000 0.246 28 G C 0.687 175.546 174.900 -0.067 0.000 1.058 28 G CA 1.249 46.323 45.100 -0.043 0.000 0.658 28 G HN 0.594 nan 8.290 nan 0.000 0.538 29 E N 0.453 120.613 120.200 -0.066 0.000 2.746 29 E HA -0.389 3.961 4.350 -0.000 0.000 0.291 29 E C 1.286 177.830 176.600 -0.093 0.000 1.363 29 E CA 2.184 58.536 56.400 -0.079 0.000 0.976 29 E CB -0.307 29.356 29.700 -0.062 0.000 0.782 29 E HN 0.916 nan 8.360 nan 0.000 0.412 30 N N -0.195 118.455 118.700 -0.084 0.000 2.361 30 N HA -0.017 4.723 4.740 -0.000 0.000 0.253 30 N C -0.952 174.517 175.510 -0.067 0.000 1.413 30 N CA 0.423 53.425 53.050 -0.081 0.000 0.821 30 N CB 0.274 38.720 38.487 -0.068 0.000 1.380 30 N HN 0.179 nan 8.380 nan 0.000 0.493 31 S N -0.634 115.019 115.700 -0.078 0.000 2.738 31 S HA 0.235 4.704 4.470 -0.000 0.000 0.284 31 S C 1.141 175.689 174.600 -0.087 0.000 1.146 31 S CA -0.601 57.560 58.200 -0.064 0.000 0.997 31 S CB 0.594 63.757 63.200 -0.061 0.000 1.081 31 S HN 0.230 nan 8.310 nan 0.000 0.553 32 Y N 0.645 120.813 120.300 -0.220 0.000 2.352 32 Y HA 0.180 4.730 4.550 -0.000 0.000 0.292 32 Y C 1.848 177.529 175.900 -0.366 0.000 1.136 32 Y CA 1.582 59.518 58.100 -0.272 0.000 1.227 32 Y CB -0.681 37.607 38.460 -0.286 0.000 0.991 32 Y HN 0.726 nan 8.280 nan 0.000 0.545 33 G N -0.689 107.783 108.800 -0.547 0.000 2.762 33 G HA2 0.412 4.371 3.960 -0.000 0.000 0.209 33 G HA3 0.412 4.371 3.960 -0.000 0.000 0.209 33 G C 0.679 175.127 174.900 -0.752 0.000 1.134 33 G CA 0.387 44.925 45.100 -0.937 0.000 0.781 33 G HN 0.899 nan 8.290 nan 0.000 0.528 34 G N -0.246 108.286 108.800 -0.446 0.000 2.472 34 G HA2 0.145 4.105 3.960 -0.000 0.000 0.205 34 G HA3 0.145 4.105 3.960 -0.000 0.000 0.205 34 G C -1.048 173.752 174.900 -0.167 0.000 1.270 34 G CA 0.018 44.957 45.100 -0.269 0.000 0.974 34 G HN 1.128 nan 8.290 nan 0.000 0.542 35 N N 0.145 118.822 118.700 -0.038 0.000 3.126 35 N HA 0.648 5.388 4.740 -0.000 0.000 0.233 35 N C -0.009 175.508 175.510 0.013 0.000 1.069 35 N CA 1.503 54.560 53.050 0.011 0.000 1.071 35 N CB 1.063 39.557 38.487 0.011 0.000 1.683 35 N HN 2.718 nan 8.380 nan 0.000 0.586 36 G N 1.931 110.672 108.800 -0.098 0.000 2.270 36 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.268 36 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.268 36 G C -1.699 173.300 174.900 0.164 0.000 1.312 36 G CA -0.467 44.646 45.100 0.021 0.000 1.050 36 G HN 0.643 nan 8.290 nan 0.000 0.474 37 D N 0.446 121.045 120.400 0.332 0.000 2.425 37 D HA 0.549 5.189 4.640 -0.000 0.000 0.247 37 D C 1.010 177.346 176.300 0.061 0.000 1.147 37 D CA 0.171 54.303 54.000 0.220 0.000 0.879 37 D CB 0.547 41.395 40.800 0.081 0.000 1.179 37 D HN 0.303 nan 8.370 nan 0.000 0.456 38 M N 2.382 121.958 119.600 -0.041 0.000 3.039 38 M HA 0.062 4.542 4.480 -0.000 0.000 0.442 38 M C -0.211 176.001 176.300 -0.148 0.000 1.408 38 M CA -0.314 54.883 55.300 -0.171 0.000 0.804 38 M CB 0.134 32.422 32.600 -0.519 0.000 1.471 38 M HN 0.199 nan 8.290 nan 0.000 0.516 39 T N 2.600 117.143 114.554 -0.018 0.000 2.749 39 T HA 0.471 4.821 4.350 -0.000 0.000 0.295 39 T C -0.607 174.229 174.700 0.227 0.000 0.936 39 T CA 0.123 62.282 62.100 0.098 0.000 1.060 39 T CB 0.483 69.384 68.868 0.056 0.000 0.904 39 T HN 0.319 nan 8.240 nan 0.000 0.500 40 Y N 1.639 121.935 120.300 -0.008 0.000 2.857 40 Y HA 0.923 5.472 4.550 -0.000 0.000 0.318 40 Y C -0.668 175.247 175.900 0.024 0.000 1.313 40 Y CA -2.801 55.306 58.100 0.010 0.000 1.117 40 Y CB 0.661 39.119 38.460 -0.004 0.000 1.344 40 Y HN 0.628 nan 8.280 nan 0.000 0.525 41 A N 0.763 123.485 122.820 -0.163 0.000 2.602 41 A HA 0.928 5.248 4.320 -0.000 0.000 0.290 41 A C -1.541 175.927 177.584 -0.194 0.000 1.114 41 A CA -1.040 50.848 52.037 -0.248 0.000 0.683 41 A CB 1.939 20.898 19.000 -0.068 0.000 1.281 41 A HN 0.628 nan 8.150 nan 0.000 0.416 42 R N -0.539 119.859 120.500 -0.171 0.000 2.621 42 R HA 0.730 5.070 4.340 -0.000 0.000 0.284 42 R C -2.109 174.117 176.300 -0.124 0.000 0.998 42 R CA -0.719 55.283 56.100 -0.164 0.000 0.895 42 R CB 1.243 31.387 30.300 -0.260 0.000 1.195 42 R HN 1.085 nan 8.270 nan 0.000 0.450 43 L N 0.481 121.632 121.223 -0.120 0.000 2.676 43 L HA 0.760 5.100 4.340 -0.000 0.000 0.262 43 L C -1.033 175.698 176.870 -0.231 0.000 0.965 43 L CA 0.066 54.865 54.840 -0.067 0.000 0.920 43 L CB 1.919 44.110 42.059 0.220 0.000 1.260 43 L HN 0.704 nan 8.230 nan 0.000 0.422 44 G N 2.947 111.427 108.800 -0.534 0.000 2.788 44 G HA2 0.745 4.704 3.960 -0.000 0.000 0.293 44 G HA3 0.745 4.704 3.960 -0.000 0.000 0.293 44 G C -1.871 173.001 174.900 -0.047 0.000 1.392 44 G CA -0.273 44.515 45.100 -0.519 0.000 0.810 44 G HN 0.957 nan 8.290 nan 0.000 0.508 45 F N -0.506 119.647 119.950 0.338 0.000 2.915 45 F HA 0.615 5.142 4.527 -0.000 0.000 0.350 45 F C -0.747 175.311 175.800 0.431 0.000 1.248 45 F CA -2.080 56.197 58.000 0.461 0.000 1.084 45 F CB 0.891 40.092 39.000 0.335 0.000 1.391 45 F HN 0.304 nan 8.300 nan 0.000 0.548 46 K N 2.753 123.561 120.400 0.681 0.000 2.349 46 K HA 0.610 4.930 4.320 -0.000 0.000 0.288 46 K C 0.203 177.030 176.600 0.378 0.000 1.058 46 K CA -0.040 56.502 56.287 0.424 0.000 0.953 46 K CB 0.965 33.564 32.500 0.165 0.000 0.997 46 K HN 1.025 nan 8.250 nan 0.000 0.477 47 G N 2.607 111.635 108.800 0.380 0.000 2.524 47 G HA2 0.446 4.406 3.960 -0.000 0.000 0.310 47 G HA3 0.446 4.406 3.960 -0.000 0.000 0.310 47 G C -1.416 173.651 174.900 0.279 0.000 1.279 47 G CA -0.310 44.941 45.100 0.251 0.000 0.974 47 G HN 0.597 nan 8.290 nan 0.000 0.484 48 E N -0.732 119.589 120.200 0.201 0.000 2.390 48 E HA 0.596 4.946 4.350 -0.000 0.000 0.280 48 E C -1.519 175.168 176.600 0.145 0.000 0.992 48 E CA -0.752 55.772 56.400 0.207 0.000 0.790 48 E CB 2.467 32.255 29.700 0.146 0.000 1.248 48 E HN 0.578 nan 8.360 nan 0.000 0.447 49 T N 2.410 117.050 114.554 0.143 0.000 3.560 49 T HA 0.137 4.487 4.350 -0.000 0.000 0.256 49 T C -1.392 173.364 174.700 0.094 0.000 0.734 49 T CA -0.550 61.611 62.100 0.102 0.000 1.407 49 T CB 0.027 68.943 68.868 0.080 0.000 0.933 49 T HN 0.434 nan 8.240 nan 0.000 0.561 50 Q N 3.242 123.092 119.800 0.085 0.000 2.283 50 Q HA 0.265 4.605 4.340 -0.000 0.000 0.301 50 Q C 1.338 177.367 176.000 0.049 0.000 1.063 50 Q CA 0.120 55.965 55.803 0.071 0.000 0.952 50 Q CB 0.390 29.165 28.738 0.062 0.000 1.166 50 Q HN 0.783 nan 8.270 nan 0.000 0.381 51 I N -0.431 120.158 120.570 0.032 0.000 3.806 51 I HA 0.170 4.340 4.170 -0.000 0.000 0.321 51 I C 0.124 176.240 176.117 -0.001 0.000 1.315 51 I CA -0.318 60.989 61.300 0.010 0.000 1.148 51 I CB -1.354 36.640 38.000 -0.010 0.000 1.028 51 I HN 0.816 nan 8.210 nan 0.000 0.415 52 N N -0.977 117.730 118.700 0.013 0.000 3.717 52 N HA -0.129 4.611 4.740 -0.000 0.000 0.249 52 N C 0.107 175.637 175.510 0.033 0.000 1.221 52 N CA 0.175 53.235 53.050 0.016 0.000 0.677 52 N CB -0.223 38.264 38.487 -0.001 0.000 1.642 52 N HN -0.166 nan 8.380 nan 0.000 0.332 53 S N -0.314 115.411 115.700 0.041 0.000 2.392 53 S HA -0.150 4.320 4.470 -0.000 0.000 0.232 53 S C 0.453 175.107 174.600 0.089 0.000 1.041 53 S CA 2.054 60.289 58.200 0.059 0.000 1.026 53 S CB -0.503 62.732 63.200 0.059 0.000 0.845 53 S HN 0.662 nan 8.310 nan 0.000 0.465 54 D N -0.449 120.023 120.400 0.119 0.000 2.626 54 D HA 0.231 4.871 4.640 -0.000 0.000 0.274 54 D C 0.475 176.906 176.300 0.219 0.000 1.045 54 D CA -0.245 53.884 54.000 0.215 0.000 0.925 54 D CB -0.524 40.498 40.800 0.370 0.000 1.260 54 D HN 0.240 nan 8.370 nan 0.000 0.490 55 L N 1.490 122.732 121.223 0.033 0.000 2.439 55 L HA 0.293 4.633 4.340 -0.000 0.000 0.269 55 L C -0.538 176.358 176.870 0.044 0.000 1.179 55 L CA 0.839 55.642 54.840 -0.061 0.000 0.828 55 L CB 0.968 42.870 42.059 -0.262 0.000 1.106 55 L HN -0.149 nan 8.230 nan 0.000 0.467 56 T N 3.665 118.277 114.554 0.097 0.000 2.949 56 T HA 0.502 4.852 4.350 -0.000 0.000 0.300 56 T C -0.044 174.793 174.700 0.227 0.000 0.988 56 T CA -0.408 61.779 62.100 0.146 0.000 0.993 56 T CB 1.248 70.205 68.868 0.147 0.000 0.984 56 T HN 0.841 nan 8.240 nan 0.000 0.442 57 G N 2.188 111.099 108.800 0.185 0.000 2.444 57 G HA2 0.631 4.590 3.960 -0.000 0.000 0.268 57 G HA3 0.631 4.590 3.960 -0.000 0.000 0.268 57 G C -1.002 174.098 174.900 0.334 0.000 1.203 57 G CA -0.428 44.785 45.100 0.189 0.000 0.835 57 G HN 0.831 nan 8.290 nan 0.000 0.543 58 Y N -1.451 118.926 120.300 0.128 0.000 2.662 58 Y HA 0.682 5.232 4.550 -0.000 0.000 0.334 58 Y C -0.187 175.850 175.900 0.229 0.000 1.185 58 Y CA -1.009 57.191 58.100 0.165 0.000 1.074 58 Y CB 0.841 39.403 38.460 0.169 0.000 1.330 58 Y HN 1.010 nan 8.280 nan 0.000 0.458 59 G N 0.824 109.772 108.800 0.247 0.000 2.695 59 G HA2 0.568 4.528 3.960 -0.000 0.000 0.290 59 G HA3 0.568 4.528 3.960 -0.000 0.000 0.290 59 G C -2.464 172.734 174.900 0.497 0.000 1.410 59 G CA -0.983 44.312 45.100 0.323 0.000 0.844 59 G HN 0.877 nan 8.290 nan 0.000 0.478 60 Q N -0.926 119.081 119.800 0.346 0.000 2.426 60 Q HA 0.477 4.817 4.340 -0.000 0.000 0.278 60 Q C -2.397 173.488 176.000 -0.191 0.000 1.007 60 Q CA -0.938 54.969 55.803 0.173 0.000 0.850 60 Q CB 2.937 31.746 28.738 0.119 0.000 1.427 60 Q HN 0.711 nan 8.270 nan 0.000 0.391 61 W N 4.677 125.601 121.300 -0.626 0.000 2.642 61 W HA 0.336 4.996 4.660 -0.000 0.000 0.304 61 W C -1.818 174.428 176.519 -0.456 0.000 1.023 61 W CA -0.293 56.662 57.345 -0.651 0.000 1.290 61 W CB 0.895 29.852 29.460 -0.838 0.000 1.190 61 W HN 0.605 nan 8.180 nan 0.000 0.374 62 E N 5.844 125.495 120.200 -0.916 0.000 2.063 62 E HA 0.123 4.473 4.350 -0.000 0.000 0.265 62 E C -1.392 174.613 176.600 -0.992 0.000 0.919 62 E CA -0.611 55.271 56.400 -0.864 0.000 0.756 62 E CB 0.699 30.220 29.700 -0.299 0.000 1.120 62 E HN 0.506 nan 8.360 nan 0.000 0.414 63 Y N 3.978 123.394 120.300 -1.473 0.000 2.418 63 Y HA 0.375 4.925 4.550 -0.000 0.000 0.327 63 Y C -0.568 175.024 175.900 -0.514 0.000 1.309 63 Y CA -0.653 56.898 58.100 -0.916 0.000 1.423 63 Y CB 1.261 39.219 38.460 -0.837 0.000 1.423 63 Y HN 0.577 nan 8.280 nan 0.000 0.532 64 N N 1.681 119.815 118.700 -0.944 0.000 2.533 64 N HA 0.289 5.029 4.740 -0.000 0.000 0.289 64 N C -2.248 172.807 175.510 -0.759 0.000 1.103 64 N CA -0.342 52.362 53.050 -0.576 0.000 0.877 64 N CB 0.337 38.583 38.487 -0.402 0.000 1.419 64 N HN 0.378 nan 8.380 nan 0.000 0.517 65 F N 1.556 121.361 119.950 -0.241 0.000 2.410 65 F HA 0.391 4.918 4.527 -0.000 0.000 0.349 65 F C 0.849 176.635 175.800 -0.024 0.000 1.117 65 F CA -0.612 57.324 58.000 -0.107 0.000 1.104 65 F CB 1.270 40.278 39.000 0.013 0.000 1.122 65 F HN 0.185 nan 8.300 nan 0.000 0.483 66 Q N 1.822 121.700 119.800 0.129 0.000 2.259 66 Q HA 0.255 4.595 4.340 -0.000 0.000 0.249 66 Q C 0.845 176.926 176.000 0.133 0.000 0.914 66 Q CA -0.091 55.791 55.803 0.130 0.000 0.904 66 Q CB 1.772 30.539 28.738 0.048 0.000 1.213 66 Q HN 0.987 nan 8.270 nan 0.000 0.428 67 G N 1.609 110.488 108.800 0.132 0.000 3.337 67 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.246 67 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.246 67 G C 0.566 175.501 174.900 0.059 0.000 1.131 67 G CA -0.152 45.003 45.100 0.093 0.000 0.773 67 G HN 0.621 nan 8.290 nan 0.000 0.544 68 N N -0.814 117.917 118.700 0.052 0.000 2.184 68 N HA 0.087 4.827 4.740 -0.000 0.000 0.206 68 N C -0.085 175.445 175.510 0.033 0.000 1.151 68 N CA -0.553 52.519 53.050 0.035 0.000 0.878 68 N CB 0.025 38.528 38.487 0.028 0.000 1.014 68 N HN -0.071 nan 8.380 nan 0.000 0.512 69 N N 0.373 119.096 118.700 0.039 0.000 2.509 69 N HA 0.169 4.909 4.740 -0.000 0.000 0.287 69 N C 0.005 175.535 175.510 0.033 0.000 1.121 69 N CA -0.401 52.669 53.050 0.034 0.000 0.977 69 N CB 1.566 40.075 38.487 0.037 0.000 1.167 69 N HN 0.239 nan 8.380 nan 0.000 0.476 70 S N 0.337 116.054 115.700 0.027 0.000 2.641 70 S HA 0.011 4.481 4.470 -0.000 0.000 0.251 70 S C 0.633 175.249 174.600 0.028 0.000 1.332 70 S CA 0.233 58.448 58.200 0.024 0.000 0.968 70 S CB 0.316 63.528 63.200 0.020 0.000 0.987 70 S HN 0.537 nan 8.310 nan 0.000 0.587 71 E N -0.128 120.087 120.200 0.025 0.000 2.476 71 E HA 0.226 4.576 4.350 -0.000 0.000 0.196 71 E C 0.770 177.385 176.600 0.026 0.000 1.029 71 E CA 0.015 56.431 56.400 0.027 0.000 0.896 71 E CB 0.509 30.222 29.700 0.022 0.000 1.012 71 E HN 0.672 nan 8.360 nan 0.000 0.475 72 G N 0.519 109.333 108.800 0.023 0.000 3.099 72 G HA2 0.384 4.344 3.960 -0.000 0.000 0.151 72 G HA3 0.384 4.344 3.960 -0.000 0.000 0.151 72 G C 1.056 175.968 174.900 0.021 0.000 1.265 72 G CA 0.087 45.199 45.100 0.021 0.000 0.981 72 G HN 0.081 nan 8.290 nan 0.000 0.601 73 A N 0.769 123.599 122.820 0.017 0.000 1.792 73 A HA -0.323 3.997 4.320 -0.000 0.000 0.277 73 A C 1.629 179.224 177.584 0.018 0.000 2.778 73 A CA 3.253 55.300 52.037 0.015 0.000 0.839 73 A CB -1.217 17.790 19.000 0.011 0.000 0.828 73 A HN 0.804 nan 8.150 nan 0.000 0.533 74 D N -1.481 118.931 120.400 0.019 0.000 2.559 74 D HA 0.538 5.178 4.640 -0.000 0.000 0.234 74 D C 0.820 177.136 176.300 0.026 0.000 1.226 74 D CA 0.553 54.563 54.000 0.018 0.000 0.830 74 D CB -0.510 40.298 40.800 0.013 0.000 1.028 74 D HN 0.522 nan 8.370 nan 0.000 0.492 75 A N 0.332 123.173 122.820 0.034 0.000 2.248 75 A HA -0.111 4.209 4.320 -0.000 0.000 0.210 75 A C 1.581 179.199 177.584 0.055 0.000 1.174 75 A CA 0.633 52.699 52.037 0.047 0.000 0.750 75 A CB -0.177 18.856 19.000 0.055 0.000 0.780 75 A HN 0.162 nan 8.150 nan 0.000 0.478 76 Q N -0.186 119.640 119.800 0.042 0.000 2.220 76 Q HA 0.074 4.414 4.340 -0.000 0.000 0.205 76 Q C -0.447 175.562 176.000 0.014 0.000 0.865 76 Q CA 0.104 55.932 55.803 0.042 0.000 0.960 76 Q CB 0.097 28.862 28.738 0.045 0.000 1.097 76 Q HN 0.381 nan 8.270 nan 0.000 0.493 77 T N 1.084 115.642 114.554 0.008 0.000 2.752 77 T HA 0.312 4.662 4.350 -0.000 0.000 0.295 77 T C 0.842 175.524 174.700 -0.030 0.000 0.923 77 T CA 0.802 62.895 62.100 -0.011 0.000 1.112 77 T CB 0.567 69.431 68.868 -0.007 0.000 0.884 77 T HN 0.578 nan 8.240 nan 0.000 0.525 78 G N 3.818 112.587 108.800 -0.053 0.000 2.212 78 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.255 78 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.255 78 G C -0.104 174.714 174.900 -0.136 0.000 1.062 78 G CA -0.729 44.322 45.100 -0.082 0.000 0.815 78 G HN 0.639 nan 8.290 nan 0.000 0.497 79 N N 1.061 119.664 118.700 -0.162 0.000 2.426 79 N HA 0.592 5.332 4.740 -0.000 0.000 0.275 79 N C 0.520 175.804 175.510 -0.376 0.000 1.019 79 N CA -0.112 52.730 53.050 -0.346 0.000 0.941 79 N CB 1.328 39.700 38.487 -0.193 0.000 1.123 79 N HN 0.749 nan 8.380 nan 0.000 0.486 80 K N -0.386 119.637 120.400 -0.628 0.000 2.250 80 K HA 0.563 4.883 4.320 -0.000 0.000 0.261 80 K C -1.067 175.293 176.600 -0.400 0.000 1.047 80 K CA -0.649 55.429 56.287 -0.348 0.000 0.884 80 K CB 0.663 33.046 32.500 -0.196 0.000 1.476 80 K HN 0.168 nan 8.250 nan 0.000 0.445 81 T N 0.762 115.292 114.554 -0.040 0.000 2.812 81 T HA 0.366 4.716 4.350 -0.000 0.000 0.282 81 T C 0.392 175.013 174.700 -0.132 0.000 0.990 81 T CA -0.522 61.619 62.100 0.067 0.000 0.960 81 T CB 1.745 70.745 68.868 0.219 0.000 0.948 81 T HN 0.543 nan 8.240 nan 0.000 0.438 82 R N 2.256 122.605 120.500 -0.253 0.000 2.064 82 R HA 0.418 4.758 4.340 -0.000 0.000 0.221 82 R C 0.098 176.244 176.300 -0.258 0.000 1.136 82 R CA 0.696 56.649 56.100 -0.245 0.000 0.980 82 R CB 0.221 30.375 30.300 -0.244 0.000 0.876 82 R HN 0.432 nan 8.270 nan 0.000 0.437 83 L N -0.496 120.535 121.223 -0.320 0.000 2.370 83 L HA 0.724 5.064 4.340 -0.000 0.000 0.266 83 L C -1.510 175.152 176.870 -0.346 0.000 1.002 83 L CA -1.006 53.639 54.840 -0.325 0.000 0.818 83 L CB 2.378 44.233 42.059 -0.340 0.000 1.325 83 L HN 0.124 nan 8.230 nan 0.000 0.418 84 A N 3.151 125.796 122.820 -0.293 0.000 2.530 84 A HA 0.768 5.088 4.320 -0.000 0.000 0.297 84 A C -1.501 176.025 177.584 -0.097 0.000 1.059 84 A CA -0.385 51.514 52.037 -0.230 0.000 0.782 84 A CB 0.997 20.034 19.000 0.061 0.000 1.301 84 A HN 0.595 nan 8.150 nan 0.000 0.394 85 F N -0.610 119.375 119.950 0.060 0.000 2.770 85 F HA 0.898 5.425 4.527 -0.000 0.000 0.313 85 F C -0.351 175.461 175.800 0.021 0.000 1.154 85 F CA -1.141 56.871 58.000 0.021 0.000 0.923 85 F CB 0.656 39.649 39.000 -0.011 0.000 1.301 85 F HN 1.196 nan 8.300 nan 0.000 0.449 86 A N 0.229 123.233 122.820 0.307 0.000 2.299 86 A HA 1.048 5.368 4.320 -0.000 0.000 0.332 86 A C -0.157 177.289 177.584 -0.231 0.000 1.131 86 A CA -0.347 51.720 52.037 0.049 0.000 0.844 86 A CB 1.119 20.160 19.000 0.069 0.000 1.251 86 A HN 2.133 nan 8.150 nan 0.000 0.486 87 G N -1.091 107.387 108.800 -0.537 0.000 2.550 87 G HA2 0.585 4.545 3.960 -0.000 0.000 0.293 87 G HA3 0.585 4.545 3.960 -0.000 0.000 0.293 87 G C -1.970 172.817 174.900 -0.188 0.000 1.402 87 G CA -0.592 44.208 45.100 -0.499 0.000 0.784 87 G HN 0.896 nan 8.290 nan 0.000 0.482 88 L N 0.057 121.456 121.223 0.293 0.000 2.526 88 L HA 0.501 4.840 4.340 -0.000 0.000 0.263 88 L C -0.582 176.531 176.870 0.405 0.000 0.943 88 L CA -0.779 54.284 54.840 0.372 0.000 0.859 88 L CB 2.719 44.910 42.059 0.221 0.000 1.313 88 L HN 0.334 nan 8.230 nan 0.000 0.406 89 K N 2.326 122.933 120.400 0.346 0.000 2.213 89 K HA 0.438 4.758 4.320 -0.000 0.000 0.270 89 K C -1.745 175.036 176.600 0.302 0.000 1.002 89 K CA -0.688 55.750 56.287 0.252 0.000 0.868 89 K CB 1.842 34.420 32.500 0.130 0.000 1.093 89 K HN 0.379 nan 8.250 nan 0.000 0.454 90 Y N 3.609 123.970 120.300 0.101 0.000 2.535 90 Y HA 0.307 4.857 4.550 -0.000 0.000 0.341 90 Y C -0.012 175.935 175.900 0.079 0.000 1.041 90 Y CA -0.418 57.730 58.100 0.080 0.000 1.307 90 Y CB -0.228 38.270 38.460 0.064 0.000 1.095 90 Y HN 0.923 nan 8.280 nan 0.000 0.534 91 A N 3.362 126.313 122.820 0.219 0.000 5.479 91 A HA -0.292 4.028 4.320 -0.000 0.000 0.301 91 A C 0.474 178.077 177.584 0.032 0.000 1.961 91 A CA 1.821 53.894 52.037 0.059 0.000 0.716 91 A CB -1.524 17.427 19.000 -0.083 0.000 1.266 91 A HN 0.626 nan 8.150 nan 0.000 0.372 92 D N -0.012 120.396 120.400 0.013 0.000 2.525 92 D HA 0.358 4.997 4.640 -0.000 0.000 0.229 92 D C 1.288 177.681 176.300 0.155 0.000 1.202 92 D CA 0.670 54.721 54.000 0.085 0.000 0.828 92 D CB -0.080 40.790 40.800 0.117 0.000 1.008 92 D HN 0.418 nan 8.370 nan 0.000 0.493 93 V N -0.112 119.819 119.914 0.029 0.000 2.453 93 V HA 0.215 4.335 4.120 -0.000 0.000 0.247 93 V C 1.526 177.718 176.094 0.163 0.000 1.048 93 V CA 1.108 63.462 62.300 0.090 0.000 1.049 93 V CB -0.940 30.789 31.823 -0.156 0.000 0.672 93 V HN 0.486 nan 8.190 nan 0.000 0.457 94 G N 0.283 109.163 108.800 0.133 0.000 2.422 94 G HA2 0.077 4.037 3.960 -0.000 0.000 0.607 94 G HA3 0.077 4.037 3.960 -0.000 0.000 0.607 94 G C -0.312 174.739 174.900 0.252 0.000 1.270 94 G CA -0.123 45.117 45.100 0.233 0.000 0.992 94 G HN 1.131 nan 8.290 nan 0.000 0.499 95 S N -1.104 114.795 115.700 0.332 0.000 2.648 95 S HA 0.950 5.420 4.470 -0.000 0.000 0.305 95 S C -0.748 174.111 174.600 0.432 0.000 1.094 95 S CA 0.268 58.657 58.200 0.316 0.000 0.983 95 S CB 2.500 65.831 63.200 0.218 0.000 1.101 95 S HN 2.217 nan 8.310 nan 0.000 0.514 96 F N 0.610 120.666 119.950 0.177 0.000 2.713 96 F HA 0.672 5.199 4.527 -0.000 0.000 0.311 96 F C -2.345 173.510 175.800 0.091 0.000 1.141 96 F CA -0.222 57.860 58.000 0.136 0.000 0.939 96 F CB 1.583 40.630 39.000 0.078 0.000 1.325 96 F HN 1.052 nan 8.300 nan 0.000 0.453 97 D N 1.441 121.200 120.400 -1.069 0.000 2.997 97 D HA 0.314 4.954 4.640 -0.000 0.000 0.276 97 D C -2.310 173.668 176.300 -0.536 0.000 1.141 97 D CA -0.493 53.066 54.000 -0.735 0.000 0.727 97 D CB 0.619 41.168 40.800 -0.419 0.000 1.306 97 D HN 0.795 nan 8.370 nan 0.000 0.439 98 Y N 0.587 120.671 120.300 -0.359 0.000 2.592 98 Y HA 0.640 5.190 4.550 -0.000 0.000 0.334 98 Y C -0.077 175.841 175.900 0.030 0.000 1.136 98 Y CA 0.810 58.816 58.100 -0.156 0.000 1.042 98 Y CB 1.727 40.107 38.460 -0.134 0.000 1.325 98 Y HN 1.381 nan 8.280 nan 0.000 0.457 99 G N 3.362 111.633 108.800 -0.882 0.000 2.343 99 G HA2 0.013 3.973 3.960 -0.000 0.000 0.562 99 G HA3 0.013 3.973 3.960 -0.000 0.000 0.562 99 G C -1.690 173.070 174.900 -0.233 0.000 1.269 99 G CA -1.194 43.683 45.100 -0.372 0.000 1.011 99 G HN 0.708 nan 8.290 nan 0.000 0.498 100 R N 1.086 121.540 120.500 -0.076 0.000 2.248 100 R HA 0.443 4.783 4.340 -0.000 0.000 0.328 100 R C 0.143 176.474 176.300 0.052 0.000 1.067 100 R CA -0.105 55.967 56.100 -0.048 0.000 0.924 100 R CB 0.615 30.879 30.300 -0.059 0.000 1.013 100 R HN 0.706 nan 8.270 nan 0.000 0.454 101 N N 2.188 120.934 118.700 0.078 0.000 3.344 101 N HA 0.091 4.831 4.740 -0.000 0.000 0.296 101 N C -1.604 173.947 175.510 0.069 0.000 1.571 101 N CA -0.680 52.471 53.050 0.169 0.000 0.844 101 N CB 0.471 39.273 38.487 0.524 0.000 1.718 101 N HN 0.217 nan 8.380 nan 0.000 0.589 102 Y N 1.355 121.773 120.300 0.197 0.000 2.531 102 Y HA 0.346 4.896 4.550 -0.000 0.000 0.347 102 Y C 1.704 177.712 175.900 0.179 0.000 1.024 102 Y CA 0.682 58.891 58.100 0.181 0.000 1.306 102 Y CB 0.087 38.738 38.460 0.318 0.000 1.149 102 Y HN 0.562 nan 8.280 nan 0.000 0.527 103 G N 1.741 110.723 108.800 0.303 0.000 3.077 103 G HA2 0.019 3.978 3.960 -0.000 0.000 0.259 103 G HA3 0.019 3.978 3.960 -0.000 0.000 0.259 103 G C 1.115 176.178 174.900 0.272 0.000 1.268 103 G CA 0.281 45.559 45.100 0.296 0.000 0.944 103 G HN 0.816 nan 8.290 nan 0.000 0.632 104 V N -1.779 118.220 119.914 0.141 0.000 3.307 104 V HA 0.046 4.166 4.120 -0.000 0.000 0.253 104 V C 2.521 178.684 176.094 0.115 0.000 1.149 104 V CA 1.438 63.782 62.300 0.073 0.000 1.112 104 V CB -0.184 31.595 31.823 -0.074 0.000 0.777 104 V HN 0.441 nan 8.190 nan 0.000 0.464 105 V N 0.510 120.533 119.914 0.182 0.000 2.453 105 V HA -0.261 3.858 4.120 -0.000 0.000 0.252 105 V C 2.415 178.638 176.094 0.215 0.000 1.068 105 V CA 2.782 65.201 62.300 0.199 0.000 1.070 105 V CB -0.939 31.036 31.823 0.253 0.000 0.664 105 V HN 0.798 nan 8.190 nan 0.000 0.461 106 Y N 1.801 122.163 120.300 0.105 0.000 2.181 106 Y HA -0.288 4.262 4.550 -0.000 0.000 0.284 106 Y C 2.219 178.116 175.900 -0.005 0.000 1.179 106 Y CA 1.704 59.846 58.100 0.070 0.000 1.179 106 Y CB -0.896 37.628 38.460 0.107 0.000 0.973 106 Y HN 0.437 nan 8.280 nan 0.000 0.519 107 D N -0.112 120.247 120.400 -0.068 0.000 2.276 107 D HA -0.263 4.377 4.640 -0.000 0.000 0.200 107 D C 1.916 178.066 176.300 -0.249 0.000 1.004 107 D CA 1.515 55.407 54.000 -0.180 0.000 0.898 107 D CB -0.383 40.370 40.800 -0.080 0.000 0.906 107 D HN 0.518 nan 8.370 nan 0.000 0.457 108 A N -0.108 122.608 122.820 -0.174 0.000 2.383 108 A HA 0.134 4.454 4.320 -0.000 0.000 0.225 108 A C 2.218 179.710 177.584 -0.153 0.000 1.946 108 A CA 0.217 52.114 52.037 -0.233 0.000 0.739 108 A CB -0.891 18.057 19.000 -0.087 0.000 1.405 108 A HN 0.115 nan 8.150 nan 0.000 0.548 109 L N -0.149 121.083 121.223 0.014 0.000 2.173 109 L HA -0.415 3.925 4.340 -0.000 0.000 0.239 109 L C 2.680 179.619 176.870 0.114 0.000 1.123 109 L CA 1.925 56.844 54.840 0.131 0.000 0.847 109 L CB -1.616 40.612 42.059 0.282 0.000 0.940 109 L HN 0.663 nan 8.230 nan 0.000 0.450 110 G N -1.115 107.583 108.800 -0.170 0.000 2.869 110 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.240 110 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.240 110 G C 1.114 176.093 174.900 0.132 0.000 1.143 110 G CA 1.729 46.656 45.100 -0.288 0.000 0.749 110 G HN 0.345 nan 8.290 nan 0.000 0.646 111 Y N 1.402 121.682 120.300 -0.033 0.000 2.132 111 Y HA -0.194 4.356 4.550 -0.000 0.000 0.280 111 Y C 3.276 179.248 175.900 0.119 0.000 1.193 111 Y CA 1.790 59.947 58.100 0.095 0.000 1.157 111 Y CB -1.127 37.386 38.460 0.088 0.000 0.966 111 Y HN 0.476 nan 8.280 nan 0.000 0.511 112 T N -3.024 111.660 114.554 0.216 0.000 3.069 112 T HA 0.081 4.431 4.350 -0.000 0.000 0.252 112 T C 0.085 174.805 174.700 0.033 0.000 1.053 112 T CA 0.158 62.312 62.100 0.089 0.000 0.964 112 T CB -0.151 68.772 68.868 0.091 0.000 1.005 112 T HN 0.075 nan 8.240 nan 0.000 0.532 113 D N 1.391 121.835 120.400 0.074 0.000 2.485 113 D HA 0.402 5.042 4.640 -0.000 0.000 0.221 113 D C 0.468 176.784 176.300 0.026 0.000 1.112 113 D CA -0.594 53.454 54.000 0.081 0.000 0.911 113 D CB 0.198 41.111 40.800 0.188 0.000 1.019 113 D HN 0.424 nan 8.370 nan 0.000 0.516 114 M N 2.618 122.190 119.600 -0.047 0.000 2.477 114 M HA 0.055 4.535 4.480 -0.000 0.000 0.457 114 M C 0.192 176.446 176.300 -0.077 0.000 1.097 114 M CA -0.399 54.863 55.300 -0.063 0.000 1.005 114 M CB 0.190 32.697 32.600 -0.155 0.000 2.114 114 M HN 0.062 nan 8.290 nan 0.000 0.710 115 L N 1.950 123.120 121.223 -0.088 0.000 2.627 115 L HA -0.141 4.199 4.340 -0.000 0.000 0.337 115 L C -1.332 175.487 176.870 -0.085 0.000 1.327 115 L CA 0.497 55.279 54.840 -0.097 0.000 0.832 115 L CB -0.734 41.284 42.059 -0.068 0.000 1.020 115 L HN -0.010 nan 8.230 nan 0.000 0.603 116 P HA -0.013 nan 4.420 nan 0.000 0.245 116 P C 0.469 177.589 177.300 -0.300 0.000 1.212 116 P CA 0.884 63.913 63.100 -0.119 0.000 0.774 116 P CB 0.468 32.066 31.700 -0.171 0.000 0.999 117 E N -3.906 116.092 120.200 -0.336 0.000 1.555 117 E HA -0.024 4.326 4.350 -0.000 0.000 0.232 117 E C 0.578 177.006 176.600 -0.287 0.000 1.063 117 E CA 0.173 56.296 56.400 -0.462 0.000 1.393 117 E CB -0.861 28.219 29.700 -1.033 0.000 4.318 117 E HN -0.167 nan 8.360 nan 0.000 0.821 118 F N 1.637 121.598 119.950 0.019 0.000 2.281 118 F HA 0.570 5.097 4.527 -0.000 0.000 0.257 118 F C 2.073 177.945 175.800 0.121 0.000 1.220 118 F CA 0.906 58.976 58.000 0.117 0.000 1.038 118 F CB -1.273 37.843 39.000 0.194 0.000 1.015 118 F HN 0.213 nan 8.300 nan 0.000 0.560 119 G N -0.433 108.565 108.800 0.330 0.000 2.403 119 G HA2 0.054 4.014 3.960 -0.000 0.000 1.015 119 G HA3 0.054 4.014 3.960 -0.000 0.000 1.015 119 G C 1.035 176.049 174.900 0.190 0.000 1.391 119 G CA 0.649 45.885 45.100 0.226 0.000 0.860 119 G HN 1.752 nan 8.290 nan 0.000 0.496 120 G N -1.945 106.930 108.800 0.125 0.000 2.246 120 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.273 120 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.273 120 G C 0.483 175.387 174.900 0.006 0.000 1.055 120 G CA 1.271 46.421 45.100 0.082 0.000 0.851 120 G HN 0.950 nan 8.290 nan 0.000 0.500 121 D N -0.532 119.873 120.400 0.008 0.000 2.234 121 D HA 0.053 4.693 4.640 -0.000 0.000 0.205 121 D C 2.530 178.632 176.300 -0.330 0.000 0.962 121 D CA 1.587 55.518 54.000 -0.115 0.000 0.855 121 D CB 0.033 40.799 40.800 -0.058 0.000 0.951 121 D HN 0.447 nan 8.370 nan 0.000 0.500 122 T N -0.124 114.306 114.554 -0.206 0.000 2.867 122 T HA -0.001 4.349 4.350 -0.000 0.000 0.268 122 T C 1.129 175.576 174.700 -0.421 0.000 1.057 122 T CA 0.868 62.824 62.100 -0.240 0.000 1.136 122 T CB -0.078 68.744 68.868 -0.077 0.000 0.874 122 T HN 0.130 nan 8.240 nan 0.000 0.466 123 A N 1.304 123.927 122.820 -0.328 0.000 2.366 123 A HA 0.614 4.934 4.320 -0.000 0.000 0.322 123 A C -0.567 176.837 177.584 -0.299 0.000 1.397 123 A CA -0.799 51.103 52.037 -0.224 0.000 0.984 123 A CB -0.237 18.701 19.000 -0.103 0.000 1.149 123 A HN 0.358 nan 8.150 nan 0.000 0.540 124 Y N 0.949 121.246 120.300 -0.004 0.000 2.378 124 Y HA 0.443 4.992 4.550 -0.000 0.000 0.351 124 Y C 1.113 176.987 175.900 -0.042 0.000 1.351 124 Y CA -0.502 57.580 58.100 -0.030 0.000 1.616 124 Y CB 0.797 39.235 38.460 -0.037 0.000 1.622 124 Y HN 0.455 nan 8.280 nan 0.000 0.568 125 S N 1.212 117.000 115.700 0.148 0.000 2.532 125 S HA 0.262 4.731 4.470 -0.000 0.000 0.318 125 S C -0.986 173.616 174.600 0.003 0.000 1.083 125 S CA -0.538 57.677 58.200 0.024 0.000 1.131 125 S CB -0.134 63.056 63.200 -0.017 0.000 0.973 125 S HN 0.720 nan 8.310 nan 0.000 0.468 126 D N 1.404 121.801 120.400 -0.005 0.000 3.134 126 D HA -0.123 4.517 4.640 -0.000 0.000 0.210 126 D C -0.318 175.925 176.300 -0.095 0.000 1.050 126 D CA 0.401 54.363 54.000 -0.062 0.000 0.954 126 D CB -1.040 39.711 40.800 -0.081 0.000 1.069 126 D HN 0.618 nan 8.370 nan 0.000 0.442 127 D N -0.869 119.552 120.400 0.034 0.000 2.519 127 D HA 0.284 4.924 4.640 -0.000 0.000 0.238 127 D C 0.567 177.045 176.300 0.297 0.000 1.192 127 D CA 0.018 54.099 54.000 0.136 0.000 0.835 127 D CB 0.053 41.017 40.800 0.273 0.000 0.975 127 D HN 0.101 nan 8.370 nan 0.000 0.490 128 F N -1.549 118.435 119.950 0.057 0.000 2.183 128 F HA -0.323 4.204 4.527 -0.000 0.000 0.318 128 F C 0.700 176.582 175.800 0.138 0.000 0.568 128 F CA 0.066 58.056 58.000 -0.017 0.000 0.912 128 F CB -1.325 37.595 39.000 -0.135 0.000 4.135 128 F HN -0.135 nan 8.300 nan 0.000 0.137 129 F N 0.750 120.930 119.950 0.384 0.000 2.805 129 F HA 0.196 4.723 4.527 -0.000 0.000 0.301 129 F C 1.774 177.703 175.800 0.215 0.000 1.196 129 F CA 0.948 59.093 58.000 0.243 0.000 1.439 129 F CB -0.922 38.196 39.000 0.197 0.000 1.117 129 F HN 0.257 nan 8.300 nan 0.000 0.581 130 V N -2.255 117.887 119.914 0.379 0.000 3.556 130 V HA 0.600 4.720 4.120 -0.000 0.000 0.287 130 V C 0.852 177.051 176.094 0.176 0.000 1.422 130 V CA 0.746 63.211 62.300 0.275 0.000 1.038 130 V CB 0.052 32.010 31.823 0.224 0.000 0.850 130 V HN 0.141 nan 8.190 nan 0.000 0.437 131 G N -0.010 108.885 108.800 0.158 0.000 3.211 131 G HA2 0.481 4.441 3.960 -0.000 0.000 0.262 131 G HA3 0.481 4.441 3.960 -0.000 0.000 0.262 131 G C -1.007 173.898 174.900 0.008 0.000 1.352 131 G CA -1.243 43.878 45.100 0.035 0.000 1.004 131 G HN 0.242 nan 8.290 nan 0.000 0.559 132 R N -0.167 120.239 120.500 -0.157 0.000 2.316 132 R HA 0.413 4.753 4.340 -0.000 0.000 0.314 132 R C -0.751 175.487 176.300 -0.102 0.000 1.069 132 R CA 0.002 55.947 56.100 -0.258 0.000 0.959 132 R CB 0.928 30.981 30.300 -0.412 0.000 0.987 132 R HN 0.235 nan 8.270 nan 0.000 0.446 133 V N 1.073 120.960 119.914 -0.045 0.000 3.001 133 V HA 0.497 4.617 4.120 -0.000 0.000 0.314 133 V C 0.854 176.933 176.094 -0.026 0.000 1.099 133 V CA -1.235 61.057 62.300 -0.014 0.000 0.989 133 V CB 1.937 33.794 31.823 0.057 0.000 1.040 133 V HN 0.892 nan 8.190 nan 0.000 0.434 134 G N 0.487 109.268 108.800 -0.031 0.000 2.667 134 G HA2 0.435 4.394 3.960 -0.000 0.000 0.250 134 G HA3 0.435 4.394 3.960 -0.000 0.000 0.250 134 G C 0.794 175.667 174.900 -0.044 0.000 1.212 134 G CA -0.010 45.067 45.100 -0.038 0.000 0.874 134 G HN 1.652 nan 8.290 nan 0.000 0.561 135 G N -1.002 107.741 108.800 -0.096 0.000 2.905 135 G HA2 0.281 4.241 3.960 -0.000 0.000 0.331 135 G HA3 0.281 4.241 3.960 -0.000 0.000 0.331 135 G C 0.312 175.142 174.900 -0.117 0.000 0.230 135 G CA 0.731 45.686 45.100 -0.242 0.000 1.220 135 G HN 1.613 nan 8.290 nan 0.000 0.296 136 V N 0.602 120.423 119.914 -0.155 0.000 3.113 136 V HA 1.041 5.161 4.120 -0.000 0.000 0.316 136 V C 0.070 176.217 176.094 0.087 0.000 1.125 136 V CA -0.385 61.958 62.300 0.072 0.000 1.026 136 V CB 2.162 34.053 31.823 0.113 0.000 1.080 136 V HN 1.828 nan 8.190 nan 0.000 0.444 137 A N 1.487 124.444 122.820 0.229 0.000 2.612 137 A HA 0.909 5.228 4.320 -0.000 0.000 0.293 137 A C -0.479 177.222 177.584 0.196 0.000 1.075 137 A CA -0.323 51.818 52.037 0.172 0.000 0.680 137 A CB 1.734 20.876 19.000 0.237 0.000 1.279 137 A HN 1.289 nan 8.150 nan 0.000 0.411 138 T N 0.569 115.164 114.554 0.069 0.000 2.909 138 T HA 0.644 4.993 4.350 -0.000 0.000 0.299 138 T C -1.563 173.257 174.700 0.200 0.000 1.073 138 T CA -0.307 61.834 62.100 0.068 0.000 0.999 138 T CB 1.454 70.305 68.868 -0.027 0.000 1.098 138 T HN 1.074 nan 8.240 nan 0.000 0.477 139 Y N 1.525 121.833 120.300 0.012 0.000 2.425 139 Y HA 0.744 5.294 4.550 -0.000 0.000 0.344 139 Y C -0.925 174.874 175.900 -0.167 0.000 0.969 139 Y CA -1.716 56.386 58.100 0.004 0.000 1.052 139 Y CB 1.443 39.938 38.460 0.058 0.000 1.215 139 Y HN 0.619 nan 8.280 nan 0.000 0.451 140 R N 4.213 124.550 120.500 -0.273 0.000 2.670 140 R HA 0.451 4.790 4.340 -0.000 0.000 0.289 140 R C -1.319 174.671 176.300 -0.517 0.000 0.965 140 R CA -0.909 54.886 56.100 -0.507 0.000 0.899 140 R CB 1.870 32.057 30.300 -0.189 0.000 1.173 140 R HN 0.897 nan 8.270 nan 0.000 0.456 141 N N -0.052 118.298 118.700 -0.584 0.000 2.238 141 N HA 0.199 4.939 4.740 -0.000 0.000 0.302 141 N C -1.360 174.077 175.510 -0.121 0.000 1.072 141 N CA -0.256 52.550 53.050 -0.406 0.000 0.792 141 N CB 2.038 40.208 38.487 -0.529 0.000 1.425 141 N HN 0.263 nan 8.380 nan 0.000 0.478 142 S N 2.327 117.977 115.700 -0.083 0.000 2.665 142 S HA 0.224 4.694 4.470 -0.000 0.000 0.230 142 S C -0.835 173.774 174.600 0.015 0.000 1.326 142 S CA -0.518 57.670 58.200 -0.018 0.000 1.055 142 S CB -0.772 62.430 63.200 0.004 0.000 1.178 142 S HN 0.692 nan 8.310 nan 0.000 0.489 143 N N 2.626 121.341 118.700 0.025 0.000 2.699 143 N HA -0.183 4.557 4.740 -0.000 0.000 0.257 143 N C -0.568 175.036 175.510 0.156 0.000 1.077 143 N CA 0.323 53.391 53.050 0.030 0.000 0.702 143 N CB -1.435 37.059 38.487 0.011 0.000 0.886 143 N HN 0.630 nan 8.380 nan 0.000 0.549 144 F N 0.226 120.125 119.950 -0.086 0.000 2.642 144 F HA -0.296 4.231 4.527 -0.000 0.000 0.200 144 F C 0.566 176.482 175.800 0.195 0.000 1.041 144 F CA 1.149 59.137 58.000 -0.020 0.000 0.851 144 F CB -1.749 37.266 39.000 0.025 0.000 0.727 144 F HN 0.451 nan 8.300 nan 0.000 0.848 145 F N -0.968 119.062 119.950 0.134 0.000 3.057 145 F HA -0.198 4.329 4.527 -0.000 0.000 0.287 145 F C 1.564 177.401 175.800 0.062 0.000 0.834 145 F CA 1.450 59.492 58.000 0.071 0.000 1.147 145 F CB -1.402 37.599 39.000 0.000 0.000 1.245 145 F HN 0.758 nan 8.300 nan 0.000 0.509 146 G N -0.984 107.933 108.800 0.195 0.000 2.234 146 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.260 146 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.260 146 G C 1.097 176.083 174.900 0.142 0.000 0.987 146 G CA 0.348 45.531 45.100 0.138 0.000 0.625 146 G HN 0.519 nan 8.290 nan 0.000 0.532 147 L N -0.004 121.345 121.223 0.210 0.000 1.989 147 L HA 0.097 4.437 4.340 -0.000 0.000 0.211 147 L C 1.389 178.328 176.870 0.115 0.000 1.071 147 L CA 2.008 56.952 54.840 0.173 0.000 0.749 147 L CB -0.534 41.672 42.059 0.245 0.000 0.890 147 L HN 0.417 nan 8.230 nan 0.000 0.431 148 V N -3.204 116.777 119.914 0.111 0.000 2.638 148 V HA 0.383 4.503 4.120 -0.000 0.000 0.306 148 V C -0.931 175.122 176.094 -0.068 0.000 1.052 148 V CA -1.178 61.120 62.300 -0.003 0.000 0.885 148 V CB 1.950 33.730 31.823 -0.071 0.000 0.999 148 V HN -0.078 nan 8.190 nan 0.000 0.424 149 D N 2.905 123.264 120.400 -0.068 0.000 2.343 149 D HA 0.540 5.179 4.640 -0.000 0.000 0.255 149 D C 1.141 177.329 176.300 -0.186 0.000 1.187 149 D CA 1.912 55.870 54.000 -0.070 0.000 0.875 149 D CB 1.129 41.924 40.800 -0.007 0.000 1.136 149 D HN 1.235 nan 8.370 nan 0.000 0.469 150 G N 3.146 111.823 108.800 -0.206 0.000 2.253 150 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.209 150 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.209 150 G C 0.237 174.873 174.900 -0.440 0.000 0.997 150 G CA 0.020 44.949 45.100 -0.285 0.000 0.640 150 G HN 0.544 nan 8.290 nan 0.000 0.496 151 L N 2.487 123.407 121.223 -0.504 0.000 2.272 151 L HA 0.588 4.928 4.340 -0.000 0.000 0.284 151 L C -0.445 176.372 176.870 -0.089 0.000 1.045 151 L CA -0.786 53.815 54.840 -0.398 0.000 0.842 151 L CB 0.170 41.934 42.059 -0.490 0.000 1.224 151 L HN 0.267 nan 8.230 nan 0.000 0.430 152 N N 4.935 123.645 118.700 0.017 0.000 2.314 152 N HA 0.467 5.207 4.740 -0.000 0.000 0.304 152 N C -0.973 174.684 175.510 0.244 0.000 1.073 152 N CA -0.669 52.462 53.050 0.135 0.000 0.822 152 N CB 1.843 40.349 38.487 0.032 0.000 1.280 152 N HN 0.345 nan 8.380 nan 0.000 0.489 153 F N 0.150 120.020 119.950 -0.134 0.000 2.809 153 F HA 0.960 5.486 4.527 -0.000 0.000 0.347 153 F C 0.015 175.685 175.800 -0.218 0.000 1.306 153 F CA -1.635 56.286 58.000 -0.133 0.000 1.084 153 F CB -0.228 38.720 39.000 -0.086 0.000 1.761 153 F HN 0.584 nan 8.300 nan 0.000 0.485 154 A N -0.791 121.783 122.820 -0.411 0.000 2.410 154 A HA 0.708 5.028 4.320 -0.000 0.000 0.300 154 A C -1.661 175.685 177.584 -0.395 0.000 1.077 154 A CA -0.114 51.549 52.037 -0.623 0.000 0.610 154 A CB 0.714 19.494 19.000 -0.368 0.000 1.371 154 A HN 2.167 nan 8.150 nan 0.000 0.510 155 V N -0.581 119.153 119.914 -0.300 0.000 3.106 155 V HA 0.702 4.822 4.120 -0.000 0.000 0.280 155 V C -1.900 174.048 176.094 -0.244 0.000 1.525 155 V CA 0.302 62.456 62.300 -0.243 0.000 0.999 155 V CB 1.828 33.532 31.823 -0.200 0.000 1.186 155 V HN 1.664 nan 8.190 nan 0.000 0.448 156 Q N 4.341 123.874 119.800 -0.445 0.000 2.289 156 Q HA 0.629 4.969 4.340 -0.000 0.000 0.270 156 Q C -2.315 173.397 176.000 -0.479 0.000 1.038 156 Q CA -0.649 54.962 55.803 -0.319 0.000 0.812 156 Q CB 2.279 30.872 28.738 -0.241 0.000 1.300 156 Q HN 0.820 nan 8.270 nan 0.000 0.427 157 Y N 2.632 122.992 120.300 0.099 0.000 2.377 157 Y HA 0.596 5.146 4.550 -0.000 0.000 0.339 157 Y C -0.590 175.448 175.900 0.230 0.000 1.011 157 Y CA -1.318 56.887 58.100 0.176 0.000 1.093 157 Y CB 1.585 40.144 38.460 0.164 0.000 1.201 157 Y HN 0.509 nan 8.280 nan 0.000 0.455 158 L N 3.161 124.654 121.223 0.449 0.000 2.343 158 L HA 0.777 5.117 4.340 -0.000 0.000 0.278 158 L C 0.061 177.121 176.870 0.317 0.000 0.996 158 L CA -0.521 54.561 54.840 0.404 0.000 0.831 158 L CB 0.833 43.238 42.059 0.576 0.000 1.232 158 L HN 0.750 nan 8.230 nan 0.000 0.413 159 G N 2.942 111.900 108.800 0.263 0.000 2.634 159 G HA2 0.179 4.139 3.960 -0.000 0.000 0.255 159 G HA3 0.179 4.139 3.960 -0.000 0.000 0.255 159 G C -0.624 174.371 174.900 0.158 0.000 1.205 159 G CA -0.685 44.544 45.100 0.216 0.000 0.884 159 G HN 0.850 nan 8.290 nan 0.000 0.549 160 K N 0.226 120.704 120.400 0.129 0.000 2.436 160 K HA 0.059 4.379 4.320 -0.000 0.000 0.282 160 K C -0.511 176.131 176.600 0.070 0.000 1.044 160 K CA 0.187 56.530 56.287 0.094 0.000 1.028 160 K CB 0.106 32.653 32.500 0.079 0.000 0.919 160 K HN 0.339 nan 8.250 nan 0.000 0.474 161 N N 3.923 122.651 118.700 0.046 0.000 2.790 161 N HA 0.070 4.810 4.740 -0.000 0.000 0.256 161 N C -1.638 173.871 175.510 -0.001 0.000 1.409 161 N CA -0.446 52.614 53.050 0.017 0.000 0.799 161 N CB 1.008 39.492 38.487 -0.004 0.000 1.170 161 N HN 0.540 nan 8.380 nan 0.000 0.507 162 E N 1.686 121.892 120.200 0.010 0.000 1.964 162 E HA 0.194 4.544 4.350 -0.000 0.000 0.264 162 E C 0.352 176.953 176.600 0.002 0.000 1.120 162 E CA -0.197 56.206 56.400 0.005 0.000 1.061 162 E CB 0.986 30.694 29.700 0.013 0.000 1.190 162 E HN 0.322 nan 8.360 nan 0.000 0.459 163 R N 1.136 121.631 120.500 -0.008 0.000 2.847 163 R HA 0.020 4.360 4.340 -0.000 0.000 0.157 163 R C 1.062 177.359 176.300 -0.005 0.000 0.803 163 R CA -0.604 55.491 56.100 -0.008 0.000 1.442 163 R CB 0.028 30.317 30.300 -0.018 0.000 0.748 163 R HN 0.221 nan 8.270 nan 0.000 0.554 164 D N -0.035 120.361 120.400 -0.007 0.000 2.116 164 D HA -0.080 4.560 4.640 -0.000 0.000 0.193 164 D C 0.207 176.505 176.300 -0.003 0.000 0.998 164 D CA 1.513 55.510 54.000 -0.006 0.000 0.836 164 D CB 0.102 40.896 40.800 -0.010 0.000 0.951 164 D HN 0.269 nan 8.370 nan 0.000 0.449 165 T N -1.780 112.772 114.554 -0.004 0.000 2.868 165 T HA 0.551 4.901 4.350 -0.000 0.000 0.306 165 T C 0.533 175.242 174.700 0.015 0.000 1.224 165 T CA -0.227 61.872 62.100 -0.001 0.000 1.012 165 T CB 2.126 70.985 68.868 -0.015 0.000 1.221 165 T HN -0.064 nan 8.240 nan 0.000 0.499 166 A N 1.816 124.654 122.820 0.030 0.000 1.873 166 A HA -0.069 4.251 4.320 -0.000 0.000 0.211 166 A C 1.728 179.393 177.584 0.134 0.000 1.218 166 A CA 1.764 53.856 52.037 0.091 0.000 0.659 166 A CB -0.698 18.350 19.000 0.081 0.000 0.853 166 A HN 0.806 nan 8.150 nan 0.000 0.466 167 R N -0.242 120.272 120.500 0.023 0.000 2.500 167 R HA -0.002 4.338 4.340 -0.000 0.000 0.212 167 R C 0.887 177.152 176.300 -0.060 0.000 1.330 167 R CA 0.513 56.557 56.100 -0.093 0.000 1.262 167 R CB -0.198 29.907 30.300 -0.326 0.000 0.998 167 R HN 0.482 nan 8.270 nan 0.000 0.484 168 R N -1.041 119.445 120.500 -0.022 0.000 2.383 168 R HA 0.211 4.551 4.340 -0.000 0.000 0.205 168 R C 0.343 176.579 176.300 -0.108 0.000 0.875 168 R CA 0.083 56.141 56.100 -0.071 0.000 1.039 168 R CB 0.549 30.814 30.300 -0.059 0.000 1.267 168 R HN 0.080 nan 8.270 nan 0.000 0.635 169 S N 1.513 117.163 115.700 -0.082 0.000 2.623 169 S HA 0.320 4.790 4.470 -0.000 0.000 0.278 169 S C -0.030 174.407 174.600 -0.272 0.000 1.148 169 S CA -0.556 57.570 58.200 -0.124 0.000 1.028 169 S CB 0.825 63.994 63.200 -0.051 0.000 1.145 169 S HN 0.454 nan 8.310 nan 0.000 0.523 170 N N -0.715 117.874 118.700 -0.185 0.000 5.824 170 N HA 0.063 4.803 4.740 -0.000 0.000 0.136 170 N C -0.164 175.384 175.510 0.063 0.000 0.985 170 N CA -0.309 52.631 53.050 -0.182 0.000 1.193 170 N CB -0.075 38.114 38.487 -0.497 0.000 1.465 170 N HN 0.615 nan 8.380 nan 0.000 1.079 171 G N 1.692 110.589 108.800 0.162 0.000 2.751 171 G HA2 0.180 4.140 3.960 -0.000 0.000 0.142 171 G HA3 0.180 4.140 3.960 -0.000 0.000 0.142 171 G C -0.291 174.708 174.900 0.165 0.000 1.783 171 G CA 0.834 46.010 45.100 0.127 0.000 1.018 171 G HN 0.765 nan 8.290 nan 0.000 0.474 172 D N -1.411 119.081 120.400 0.155 0.000 2.654 172 D HA 0.635 5.275 4.640 -0.000 0.000 0.255 172 D C 0.034 176.461 176.300 0.212 0.000 1.101 172 D CA -0.001 54.117 54.000 0.196 0.000 1.116 172 D CB 1.448 42.359 40.800 0.186 0.000 1.348 172 D HN 0.752 nan 8.370 nan 0.000 0.609 173 G N -1.140 107.849 108.800 0.316 0.000 2.579 173 G HA2 0.482 4.442 3.960 -0.000 0.000 0.292 173 G HA3 0.482 4.442 3.960 -0.000 0.000 0.292 173 G C -1.715 173.423 174.900 0.397 0.000 1.484 173 G CA -0.399 44.978 45.100 0.462 0.000 0.813 173 G HN 0.326 nan 8.290 nan 0.000 0.515 174 V N -0.643 119.433 119.914 0.271 0.000 3.103 174 V HA 1.052 5.172 4.120 -0.000 0.000 0.318 174 V C 0.574 176.527 176.094 -0.234 0.000 1.114 174 V CA 0.556 62.774 62.300 -0.136 0.000 1.020 174 V CB 2.246 33.976 31.823 -0.155 0.000 1.085 174 V HN 1.997 nan 8.190 nan 0.000 0.446 175 G N 0.200 108.688 108.800 -0.520 0.000 2.404 175 G HA2 0.630 4.589 3.960 -0.000 0.000 0.298 175 G HA3 0.630 4.589 3.960 -0.000 0.000 0.298 175 G C -0.734 173.904 174.900 -0.436 0.000 1.577 175 G CA 0.313 45.040 45.100 -0.622 0.000 0.847 175 G HN 1.340 nan 8.290 nan 0.000 0.598 176 G N -0.970 107.681 108.800 -0.249 0.000 2.578 176 G HA2 1.035 4.995 3.960 -0.000 0.000 0.302 176 G HA3 1.035 4.995 3.960 -0.000 0.000 0.302 176 G C -0.477 174.395 174.900 -0.047 0.000 1.243 176 G CA 0.784 45.788 45.100 -0.161 0.000 0.843 176 G HN 2.491 nan 8.290 nan 0.000 0.486 177 S N -1.588 114.112 115.700 -0.000 0.000 2.714 177 S HA 0.533 5.003 4.470 -0.000 0.000 0.297 177 S C -1.866 172.788 174.600 0.090 0.000 0.993 177 S CA -0.658 57.568 58.200 0.042 0.000 0.844 177 S CB 0.710 63.914 63.200 0.007 0.000 1.043 177 S HN 1.107 nan 8.310 nan 0.000 0.457 178 I N 2.141 122.771 120.570 0.099 0.000 2.730 178 I HA 0.872 5.041 4.170 -0.000 0.000 0.298 178 I C -0.334 175.839 176.117 0.092 0.000 1.089 178 I CA 0.050 61.428 61.300 0.129 0.000 1.041 178 I CB 2.438 40.495 38.000 0.096 0.000 1.235 178 I HN 1.134 nan 8.210 nan 0.000 0.423 179 S N 4.441 120.206 115.700 0.108 0.000 2.543 179 S HA 0.656 5.126 4.470 -0.000 0.000 0.274 179 S C -1.580 173.131 174.600 0.185 0.000 1.149 179 S CA -0.745 57.527 58.200 0.120 0.000 0.866 179 S CB 1.163 64.409 63.200 0.078 0.000 1.111 179 S HN 0.677 nan 8.310 nan 0.000 0.457 180 Y N 1.388 121.727 120.300 0.065 0.000 2.313 180 Y HA 0.365 4.914 4.550 -0.000 0.000 0.320 180 Y C -1.364 174.606 175.900 0.118 0.000 1.171 180 Y CA -0.612 57.526 58.100 0.063 0.000 1.093 180 Y CB 1.221 39.686 38.460 0.009 0.000 1.224 180 Y HN 0.864 nan 8.280 nan 0.000 0.421 181 E N 5.843 126.504 120.200 0.768 0.000 2.151 181 E HA 0.101 4.451 4.350 -0.000 0.000 0.275 181 E C -1.518 175.444 176.600 0.604 0.000 0.936 181 E CA -0.952 55.736 56.400 0.479 0.000 0.777 181 E CB 2.325 32.177 29.700 0.255 0.000 1.108 181 E HN 0.582 nan 8.360 nan 0.000 0.401 182 Y N 3.465 123.909 120.300 0.241 0.000 2.724 182 Y HA 0.073 4.623 4.550 -0.000 0.000 0.370 182 Y C -0.132 175.811 175.900 0.072 0.000 0.978 182 Y CA -1.153 57.043 58.100 0.160 0.000 1.443 182 Y CB -0.555 37.890 38.460 -0.025 0.000 1.386 182 Y HN 0.752 nan 8.280 nan 0.000 0.557 183 E N 0.954 121.159 120.200 0.008 0.000 5.642 183 E HA -0.205 4.145 4.350 -0.000 0.000 0.186 183 E C 0.805 177.375 176.600 -0.050 0.000 1.588 183 E CA 1.073 57.385 56.400 -0.147 0.000 1.263 183 E CB -0.882 28.565 29.700 -0.421 0.000 1.005 183 E HN 0.937 nan 8.360 nan 0.000 0.322 184 G N 4.323 113.180 108.800 0.095 0.000 5.155 184 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.239 184 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.239 184 G C 0.470 175.684 174.900 0.524 0.000 1.409 184 G CA 0.295 45.591 45.100 0.328 0.000 0.927 184 G HN 0.560 nan 8.290 nan 0.000 0.710 185 F N 2.056 122.073 119.950 0.112 0.000 2.485 185 F HA 0.441 4.968 4.527 -0.000 0.000 0.327 185 F C 1.300 177.155 175.800 0.092 0.000 1.203 185 F CA 0.342 58.381 58.000 0.064 0.000 1.295 185 F CB 1.035 40.018 39.000 -0.028 0.000 1.191 185 F HN 0.680 nan 8.300 nan 0.000 0.588 186 G N 1.770 110.705 108.800 0.225 0.000 2.750 186 G HA2 0.513 4.473 3.960 -0.000 0.000 0.298 186 G HA3 0.513 4.473 3.960 -0.000 0.000 0.298 186 G C -2.238 172.851 174.900 0.315 0.000 1.412 186 G CA -0.516 44.733 45.100 0.248 0.000 1.078 186 G HN 0.491 nan 8.290 nan 0.000 0.573 187 I N 2.015 122.734 120.570 0.249 0.000 2.418 187 I HA 0.649 4.819 4.170 -0.000 0.000 0.287 187 I C -0.393 175.783 176.117 0.099 0.000 1.008 187 I CA -0.677 60.718 61.300 0.158 0.000 1.104 187 I CB 2.037 40.071 38.000 0.057 0.000 1.264 187 I HN 0.410 nan 8.210 nan 0.000 0.438 188 V N 4.503 124.397 119.914 -0.034 0.000 2.876 188 V HA 0.964 5.084 4.120 -0.000 0.000 0.312 188 V C 0.015 176.071 176.094 -0.063 0.000 1.085 188 V CA -0.677 61.561 62.300 -0.103 0.000 0.945 188 V CB 1.416 33.061 31.823 -0.298 0.000 1.017 188 V HN 0.771 nan 8.190 nan 0.000 0.428 189 G N 0.844 109.644 108.800 0.000 0.000 2.563 189 G HA2 0.979 4.939 3.960 -0.000 0.000 0.302 189 G HA3 0.979 4.939 3.960 -0.000 0.000 0.302 189 G C -0.990 173.966 174.900 0.093 0.000 1.301 189 G CA -0.383 44.757 45.100 0.066 0.000 0.965 189 G HN 1.623 nan 8.290 nan 0.000 0.480 190 A N 0.495 123.418 122.820 0.173 0.000 2.583 190 A HA 0.786 5.105 4.320 -0.000 0.000 0.298 190 A C -1.755 176.039 177.584 0.350 0.000 1.055 190 A CA -0.555 51.594 52.037 0.187 0.000 0.714 190 A CB 0.773 19.841 19.000 0.115 0.000 1.277 190 A HN 1.922 nan 8.150 nan 0.000 0.406 191 Y N 0.407 120.789 120.300 0.137 0.000 2.677 191 Y HA 0.654 5.204 4.550 -0.000 0.000 0.334 191 Y C -0.088 175.917 175.900 0.175 0.000 1.196 191 Y CA -0.186 58.049 58.100 0.226 0.000 1.059 191 Y CB 1.457 40.028 38.460 0.186 0.000 1.315 191 Y HN 1.751 nan 8.280 nan 0.000 0.455 192 G N 1.087 110.821 108.800 1.556 0.000 2.495 192 G HA2 0.766 4.726 3.960 -0.000 0.000 0.294 192 G HA3 0.766 4.726 3.960 -0.000 0.000 0.294 192 G C -2.213 173.356 174.900 1.114 0.000 1.397 192 G CA -0.302 45.444 45.100 1.076 0.000 0.790 192 G HN 1.408 nan 8.290 nan 0.000 0.486 193 A N -1.604 121.819 122.820 1.005 0.000 2.590 193 A HA 1.090 5.410 4.320 -0.000 0.000 0.294 193 A C -0.645 176.944 177.584 0.008 0.000 1.046 193 A CA 0.406 52.582 52.037 0.231 0.000 0.684 193 A CB 0.994 20.190 19.000 0.327 0.000 1.279 193 A HN 2.693 nan 8.150 nan 0.000 0.415 194 A N 0.947 123.646 122.820 -0.201 0.000 2.599 194 A HA 0.653 4.973 4.320 -0.000 0.000 0.294 194 A C -1.320 176.189 177.584 -0.125 0.000 1.055 194 A CA -0.629 51.330 52.037 -0.130 0.000 0.683 194 A CB 0.473 19.367 19.000 -0.177 0.000 1.278 194 A HN 0.929 nan 8.150 nan 0.000 0.412 195 D N 0.957 121.355 120.400 -0.003 0.000 2.563 195 D HA 0.208 4.848 4.640 -0.000 0.000 0.229 195 D C 0.574 176.887 176.300 0.022 0.000 1.159 195 D CA 1.137 55.146 54.000 0.015 0.000 0.869 195 D CB 0.306 41.142 40.800 0.059 0.000 1.203 195 D HN 0.477 nan 8.370 nan 0.000 0.478 196 R N 0.055 120.551 120.500 -0.006 0.000 2.674 196 R HA 0.567 4.907 4.340 -0.000 0.000 0.266 196 R C 0.292 176.600 176.300 0.012 0.000 1.016 196 R CA -0.832 55.282 56.100 0.022 0.000 1.062 196 R CB 1.315 31.554 30.300 -0.102 0.000 1.142 196 R HN 0.419 nan 8.270 nan 0.000 0.517 197 T N -0.912 113.645 114.554 0.004 0.000 2.928 197 T HA 0.117 4.467 4.350 -0.000 0.000 0.284 197 T C 0.997 175.689 174.700 -0.015 0.000 1.008 197 T CA -0.877 61.225 62.100 0.002 0.000 1.057 197 T CB 0.739 69.611 68.868 0.006 0.000 1.018 197 T HN 0.582 nan 8.240 nan 0.000 0.493 198 N N 2.344 121.041 118.700 -0.005 0.000 2.149 198 N HA -0.127 4.613 4.740 -0.000 0.000 0.188 198 N C 1.897 177.405 175.510 -0.003 0.000 1.019 198 N CA 0.818 53.865 53.050 -0.006 0.000 0.857 198 N CB -0.579 37.908 38.487 0.001 0.000 0.997 198 N HN 0.505 nan 8.380 nan 0.000 0.426 199 L N 1.517 122.742 121.223 0.003 0.000 2.021 199 L HA -0.279 4.061 4.340 -0.000 0.000 0.215 199 L C 2.708 179.587 176.870 0.015 0.000 1.074 199 L CA 1.749 56.596 54.840 0.013 0.000 0.760 199 L CB -0.495 41.574 42.059 0.016 0.000 0.889 199 L HN 0.198 nan 8.230 nan 0.000 0.433 200 Q N -0.647 119.147 119.800 -0.011 0.000 1.857 200 Q HA -0.280 4.060 4.340 -0.000 0.000 0.237 200 Q C 2.015 177.985 176.000 -0.051 0.000 1.004 200 Q CA 2.328 58.097 55.803 -0.057 0.000 0.881 200 Q CB -0.330 28.283 28.738 -0.209 0.000 0.946 200 Q HN 0.679 nan 8.270 nan 0.000 0.421 201 E N -0.225 119.930 120.200 -0.075 0.000 2.401 201 E HA -0.139 4.211 4.350 -0.000 0.000 0.199 201 E C 1.332 177.926 176.600 -0.010 0.000 1.023 201 E CA 0.847 57.217 56.400 -0.050 0.000 0.859 201 E CB -0.136 29.533 29.700 -0.051 0.000 0.780 201 E HN 0.330 nan 8.360 nan 0.000 0.523 202 A N 0.895 123.714 122.820 -0.001 0.000 2.235 202 A HA -0.029 4.291 4.320 -0.000 0.000 0.208 202 A C 1.008 178.608 177.584 0.026 0.000 1.172 202 A CA 0.038 52.082 52.037 0.011 0.000 0.786 202 A CB -0.043 18.962 19.000 0.009 0.000 0.804 202 A HN 0.099 nan 8.150 nan 0.000 0.479 203 Q N -0.167 119.659 119.800 0.044 0.000 2.492 203 Q HA 0.121 4.461 4.340 -0.000 0.000 0.238 203 Q C -1.490 174.542 176.000 0.053 0.000 1.045 203 Q CA -1.411 54.430 55.803 0.063 0.000 0.934 203 Q CB -0.033 28.778 28.738 0.121 0.000 1.276 203 Q HN 0.191 nan 8.270 nan 0.000 0.521 204 P HA -0.004 nan 4.420 nan 0.000 0.217 204 P C 0.159 177.486 177.300 0.045 0.000 1.154 204 P CA 0.971 64.093 63.100 0.037 0.000 0.841 204 P CB 0.265 31.981 31.700 0.027 0.000 0.788 205 L N 0.308 121.567 121.223 0.061 0.000 2.387 205 L HA 0.542 4.882 4.340 -0.000 0.000 0.267 205 L C 0.313 177.252 176.870 0.114 0.000 1.197 205 L CA -0.336 54.547 54.840 0.071 0.000 1.070 205 L CB -0.535 41.556 42.059 0.053 0.000 1.349 205 L HN 0.052 nan 8.230 nan 0.000 0.422 206 G N 1.525 110.373 108.800 0.079 0.000 1.984 206 G HA2 0.121 4.081 3.960 -0.000 0.000 0.313 206 G HA3 0.121 4.081 3.960 -0.000 0.000 0.313 206 G C -1.324 173.590 174.900 0.024 0.000 1.632 206 G CA -0.638 44.503 45.100 0.068 0.000 0.963 206 G HN 0.238 nan 8.290 nan 0.000 0.595 207 N N 0.721 119.431 118.700 0.017 0.000 2.746 207 N HA 0.704 5.444 4.740 -0.000 0.000 0.250 207 N C 0.113 175.618 175.510 -0.009 0.000 1.146 207 N CA 0.255 53.306 53.050 0.002 0.000 0.828 207 N CB 1.706 40.199 38.487 0.009 0.000 1.158 207 N HN 1.013 nan 8.380 nan 0.000 0.519 208 G N 0.070 108.852 108.800 -0.030 0.000 2.646 208 G HA2 0.344 4.304 3.960 -0.000 0.000 0.291 208 G HA3 0.344 4.304 3.960 -0.000 0.000 0.291 208 G C -0.067 174.802 174.900 -0.052 0.000 1.445 208 G CA -0.428 44.645 45.100 -0.045 0.000 0.814 208 G HN 0.215 nan 8.290 nan 0.000 0.495 209 K N -0.857 119.516 120.400 -0.045 0.000 2.424 209 K HA 0.265 4.585 4.320 -0.000 0.000 0.198 209 K C 0.456 177.022 176.600 -0.057 0.000 1.190 209 K CA 0.324 56.587 56.287 -0.041 0.000 0.935 209 K CB 0.877 33.365 32.500 -0.019 0.000 1.087 209 K HN 0.285 nan 8.250 nan 0.000 0.524 210 K N 0.592 120.955 120.400 -0.062 0.000 2.482 210 K HA 0.572 4.892 4.320 -0.000 0.000 0.251 210 K C -1.869 174.666 176.600 -0.108 0.000 0.936 210 K CA -0.546 55.694 56.287 -0.079 0.000 0.791 210 K CB 2.109 34.592 32.500 -0.028 0.000 1.213 210 K HN 0.081 nan 8.250 nan 0.000 0.428 211 A N 3.157 125.854 122.820 -0.205 0.000 2.430 211 A HA 0.703 5.023 4.320 -0.000 0.000 0.300 211 A C -1.527 175.920 177.584 -0.228 0.000 1.124 211 A CA -0.760 51.150 52.037 -0.211 0.000 0.766 211 A CB 1.307 20.161 19.000 -0.243 0.000 1.328 211 A HN 0.742 nan 8.150 nan 0.000 0.424 212 E N 0.536 120.655 120.200 -0.135 0.000 2.263 212 E HA 0.439 4.789 4.350 -0.000 0.000 0.268 212 E C -1.541 174.999 176.600 -0.100 0.000 0.884 212 E CA -0.458 55.890 56.400 -0.087 0.000 0.766 212 E CB 1.988 31.653 29.700 -0.060 0.000 1.196 212 E HN 0.605 nan 8.360 nan 0.000 0.416 213 Q N 3.373 123.131 119.800 -0.069 0.000 2.290 213 Q HA 0.455 4.795 4.340 -0.000 0.000 0.259 213 Q C -0.834 175.124 176.000 -0.070 0.000 0.941 213 Q CA -0.825 54.941 55.803 -0.062 0.000 0.912 213 Q CB 1.704 30.477 28.738 0.058 0.000 1.244 213 Q HN 0.576 nan 8.270 nan 0.000 0.441 214 W N 0.571 121.738 121.300 -0.222 0.000 2.992 214 W HA 0.888 5.548 4.660 -0.000 0.000 0.342 214 W C -1.501 174.989 176.519 -0.050 0.000 1.176 214 W CA -1.341 55.885 57.345 -0.199 0.000 1.118 214 W CB 0.958 30.184 29.460 -0.390 0.000 1.457 214 W HN 0.718 nan 8.180 nan 0.000 0.573 215 A N 1.535 124.441 122.820 0.142 0.000 2.585 215 A HA 0.589 4.909 4.320 -0.000 0.000 0.299 215 A C -0.914 176.735 177.584 0.108 0.000 1.047 215 A CA 0.053 52.046 52.037 -0.073 0.000 0.723 215 A CB 0.978 19.927 19.000 -0.084 0.000 1.275 215 A HN 1.211 nan 8.150 nan 0.000 0.408 216 T N -0.838 113.758 114.554 0.070 0.000 2.841 216 T HA 0.980 5.330 4.350 -0.000 0.000 0.296 216 T C -0.175 174.541 174.700 0.027 0.000 1.166 216 T CA 0.063 62.203 62.100 0.068 0.000 1.007 216 T CB 1.674 70.624 68.868 0.137 0.000 1.253 216 T HN 2.605 nan 8.240 nan 0.000 0.511 217 G N 0.614 109.409 108.800 -0.008 0.000 2.473 217 G HA2 0.507 4.467 3.960 -0.000 0.000 0.298 217 G HA3 0.507 4.467 3.960 -0.000 0.000 0.298 217 G C -2.337 172.643 174.900 0.133 0.000 1.575 217 G CA -0.863 44.265 45.100 0.046 0.000 0.846 217 G HN 0.779 nan 8.290 nan 0.000 0.585 218 L N 1.538 122.867 121.223 0.176 0.000 2.280 218 L HA 0.637 4.977 4.340 -0.000 0.000 0.287 218 L C 0.315 177.292 176.870 0.178 0.000 1.023 218 L CA -0.590 54.347 54.840 0.162 0.000 0.819 218 L CB 1.602 43.684 42.059 0.039 0.000 1.212 218 L HN 0.761 nan 8.230 nan 0.000 0.420 219 K N 1.832 122.333 120.400 0.168 0.000 2.328 219 K HA 0.540 4.860 4.320 -0.000 0.000 0.246 219 K C -1.005 175.541 176.600 -0.090 0.000 0.955 219 K CA -0.732 55.536 56.287 -0.032 0.000 0.817 219 K CB 1.776 34.037 32.500 -0.398 0.000 1.208 219 K HN 0.294 nan 8.250 nan 0.000 0.432 220 Y N 1.950 122.061 120.300 -0.315 0.000 2.480 220 Y HA 0.242 4.792 4.550 -0.000 0.000 0.356 220 Y C -0.942 174.760 175.900 -0.330 0.000 0.922 220 Y CA -1.807 56.107 58.100 -0.310 0.000 1.146 220 Y CB -0.088 38.170 38.460 -0.337 0.000 1.185 220 Y HN 0.865 nan 8.280 nan 0.000 0.624 221 D N 3.171 123.267 120.400 -0.508 0.000 2.380 221 D HA 0.369 5.009 4.640 -0.000 0.000 0.270 221 D C -0.607 175.416 176.300 -0.463 0.000 1.363 221 D CA 0.817 54.419 54.000 -0.664 0.000 1.057 221 D CB -0.057 40.349 40.800 -0.656 0.000 1.096 221 D HN 0.554 nan 8.370 nan 0.000 0.524 222 A N 3.157 125.620 122.820 -0.595 0.000 2.590 222 A HA 0.327 4.647 4.320 -0.000 0.000 0.296 222 A C 0.471 177.821 177.584 -0.391 0.000 1.050 222 A CA -0.689 51.094 52.037 -0.424 0.000 0.697 222 A CB 0.682 19.513 19.000 -0.281 0.000 1.277 222 A HN 0.609 nan 8.150 nan 0.000 0.411 223 N N 1.177 119.740 118.700 -0.229 0.000 2.708 223 N HA -0.272 4.468 4.740 -0.000 0.000 0.251 223 N C 0.202 175.557 175.510 -0.258 0.000 1.123 223 N CA 0.802 53.747 53.050 -0.174 0.000 0.739 223 N CB -0.706 37.715 38.487 -0.110 0.000 1.113 223 N HN 0.853 nan 8.380 nan 0.000 0.561 224 N N -1.853 116.660 118.700 -0.310 0.000 2.984 224 N HA -0.144 4.596 4.740 -0.000 0.000 0.227 224 N C -0.552 174.585 175.510 -0.622 0.000 0.903 224 N CA 1.168 53.951 53.050 -0.445 0.000 0.995 224 N CB -0.997 37.144 38.487 -0.577 0.000 1.065 224 N HN 0.480 nan 8.380 nan 0.000 0.585 225 I N 0.876 121.161 120.570 -0.476 0.000 2.385 225 I HA 0.236 4.405 4.170 -0.000 0.000 0.294 225 I C 0.011 175.946 176.117 -0.303 0.000 0.988 225 I CA -0.541 60.538 61.300 -0.369 0.000 1.265 225 I CB 1.033 38.882 38.000 -0.253 0.000 1.388 225 I HN 0.042 nan 8.210 nan 0.000 0.480 226 Y N 6.972 127.109 120.300 -0.272 0.000 2.326 226 Y HA 0.542 5.091 4.550 -0.000 0.000 0.331 226 Y C -1.190 174.625 175.900 -0.141 0.000 0.962 226 Y CA -0.872 57.098 58.100 -0.217 0.000 1.167 226 Y CB 1.290 39.651 38.460 -0.166 0.000 1.148 226 Y HN 0.362 nan 8.280 nan 0.000 0.463 227 L N 6.398 127.791 121.223 0.283 0.000 2.376 227 L HA 0.891 5.231 4.340 -0.000 0.000 0.275 227 L C -0.890 176.127 176.870 0.245 0.000 0.987 227 L CA -0.922 54.048 54.840 0.218 0.000 0.828 227 L CB 1.750 43.879 42.059 0.117 0.000 1.249 227 L HN 0.742 nan 8.230 nan 0.000 0.409 228 A N 2.913 125.866 122.820 0.222 0.000 2.488 228 A HA 0.951 5.271 4.320 -0.000 0.000 0.298 228 A C -1.192 176.477 177.584 0.141 0.000 1.044 228 A CA -0.301 51.879 52.037 0.238 0.000 0.693 228 A CB 2.046 21.298 19.000 0.419 0.000 1.272 228 A HN 0.823 nan 8.150 nan 0.000 0.402 229 A N 1.951 124.859 122.820 0.146 0.000 2.572 229 A HA 0.855 5.175 4.320 -0.000 0.000 0.295 229 A C -0.901 176.754 177.584 0.119 0.000 1.072 229 A CA -0.658 51.439 52.037 0.099 0.000 0.691 229 A CB 1.349 20.375 19.000 0.044 0.000 1.291 229 A HN 0.859 nan 8.150 nan 0.000 0.404 230 N N -0.223 118.535 118.700 0.098 0.000 2.229 230 N HA 0.606 5.346 4.740 -0.000 0.000 0.298 230 N C -1.753 173.843 175.510 0.143 0.000 1.114 230 N CA -0.459 52.653 53.050 0.102 0.000 0.776 230 N CB 2.271 40.803 38.487 0.076 0.000 1.501 230 N HN 0.723 nan 8.380 nan 0.000 0.474 231 Y N 0.476 120.758 120.300 -0.030 0.000 2.492 231 Y HA 0.687 5.237 4.550 -0.000 0.000 0.346 231 Y C -1.117 174.652 175.900 -0.217 0.000 0.997 231 Y CA -0.759 57.299 58.100 -0.070 0.000 1.025 231 Y CB 2.048 40.511 38.460 0.003 0.000 1.263 231 Y HN 0.609 nan 8.280 nan 0.000 0.454 232 G N 4.943 114.158 108.800 0.692 0.000 2.750 232 G HA2 0.333 4.293 3.960 -0.000 0.000 0.298 232 G HA3 0.333 4.293 3.960 -0.000 0.000 0.298 232 G C -2.143 172.495 174.900 -0.437 0.000 1.412 232 G CA -0.745 44.113 45.100 -0.405 0.000 1.078 232 G HN 0.682 nan 8.290 nan 0.000 0.573 233 E N -0.285 119.236 120.200 -1.132 0.000 2.284 233 E HA 0.813 5.163 4.350 -0.000 0.000 0.255 233 E C 0.183 176.520 176.600 -0.438 0.000 1.052 233 E CA -0.599 55.519 56.400 -0.471 0.000 0.904 233 E CB 2.024 31.716 29.700 -0.012 0.000 1.217 233 E HN 0.691 nan 8.360 nan 0.000 0.438 234 T N -1.426 113.058 114.554 -0.116 0.000 2.802 234 T HA 0.541 4.891 4.350 -0.000 0.000 0.311 234 T C -1.336 173.378 174.700 0.023 0.000 1.405 234 T CA -1.099 60.969 62.100 -0.054 0.000 1.016 234 T CB 1.352 70.207 68.868 -0.023 0.000 1.352 234 T HN 0.246 nan 8.240 nan 0.000 0.498 235 R N 2.184 122.690 120.500 0.010 0.000 2.569 235 R HA 0.368 4.708 4.340 -0.000 0.000 0.293 235 R C -0.717 175.574 176.300 -0.017 0.000 1.186 235 R CA -0.598 55.511 56.100 0.016 0.000 0.956 235 R CB 0.914 31.231 30.300 0.028 0.000 1.196 235 R HN 0.919 nan 8.270 nan 0.000 0.444 236 N N 0.804 119.518 118.700 0.024 0.000 2.754 236 N HA -0.240 4.500 4.740 -0.000 0.000 0.248 236 N C 0.041 175.585 175.510 0.056 0.000 1.093 236 N CA 1.382 54.440 53.050 0.012 0.000 0.699 236 N CB -0.960 37.477 38.487 -0.083 0.000 1.016 236 N HN 0.785 nan 8.380 nan 0.000 0.552 237 A N -1.803 121.142 122.820 0.209 0.000 1.803 237 A HA 0.277 4.597 4.320 -0.000 0.000 0.202 237 A C 0.606 178.376 177.584 0.311 0.000 1.802 237 A CA 0.668 52.930 52.037 0.376 0.000 1.096 237 A CB -0.192 18.913 19.000 0.175 0.000 1.046 237 A HN 0.170 nan 8.150 nan 0.000 0.568 238 T N 4.073 118.719 114.554 0.153 0.000 2.723 238 T HA 0.191 4.541 4.350 -0.000 0.000 0.260 238 T C -2.560 172.017 174.700 -0.205 0.000 1.019 238 T CA 0.514 62.622 62.100 0.013 0.000 1.155 238 T CB -0.015 68.902 68.868 0.082 0.000 1.024 238 T HN 0.293 nan 8.240 nan 0.000 0.491 239 P HA 0.458 nan 4.420 nan 0.000 0.297 239 P C -0.231 176.767 177.300 -0.504 0.000 1.319 239 P CA -0.593 62.055 63.100 -0.753 0.000 0.810 239 P CB 0.649 31.788 31.700 -0.935 0.000 0.947 240 I N -0.183 120.181 120.570 -0.343 0.000 3.217 240 I HA 0.814 4.984 4.170 -0.000 0.000 0.308 240 I C -0.260 175.758 176.117 -0.164 0.000 1.091 240 I CA -0.842 60.337 61.300 -0.202 0.000 1.013 240 I CB 2.074 40.013 38.000 -0.102 0.000 1.250 240 I HN 0.122 nan 8.210 nan 0.000 0.496 241 T N 0.838 115.328 114.554 -0.107 0.000 2.762 241 T HA 0.323 4.673 4.350 -0.000 0.000 0.301 241 T C -0.831 173.850 174.700 -0.031 0.000 1.299 241 T CA -0.537 61.517 62.100 -0.077 0.000 1.005 241 T CB 1.504 70.312 68.868 -0.101 0.000 1.377 241 T HN 0.738 nan 8.240 nan 0.000 0.504 242 N N 0.668 119.355 118.700 -0.022 0.000 2.664 242 N HA 0.160 4.900 4.740 -0.000 0.000 0.287 242 N C 0.384 175.892 175.510 -0.002 0.000 1.869 242 N CA -0.174 52.900 53.050 0.041 0.000 0.832 242 N CB 0.406 38.924 38.487 0.051 0.000 1.293 242 N HN 0.412 nan 8.380 nan 0.000 0.498 243 K N -0.488 119.836 120.400 -0.125 0.000 2.448 243 K HA -0.116 4.204 4.320 -0.000 0.000 0.200 243 K C 0.820 177.253 176.600 -0.278 0.000 1.045 243 K CA 1.545 57.688 56.287 -0.241 0.000 0.933 243 K CB -0.029 32.261 32.500 -0.350 0.000 0.755 243 K HN 0.264 nan 8.250 nan 0.000 0.481 244 F N -0.413 119.519 119.950 -0.030 0.000 2.094 244 F HA -0.115 4.411 4.527 -0.000 0.000 0.291 244 F C 2.700 178.487 175.800 -0.021 0.000 1.109 244 F CA 1.398 59.384 58.000 -0.024 0.000 1.221 244 F CB -0.880 38.107 39.000 -0.023 0.000 1.014 244 F HN 0.056 nan 8.300 nan 0.000 0.473 245 T N -2.399 112.259 114.554 0.174 0.000 3.129 245 T HA 0.021 4.371 4.350 -0.000 0.000 0.251 245 T C 0.542 175.264 174.700 0.036 0.000 1.117 245 T CA 0.149 62.298 62.100 0.081 0.000 1.034 245 T CB -1.175 67.728 68.868 0.059 0.000 0.968 245 T HN 0.400 nan 8.240 nan 0.000 0.526 246 N N 1.340 120.050 118.700 0.016 0.000 2.629 246 N HA -0.166 4.574 4.740 -0.000 0.000 0.278 246 N C -0.883 174.620 175.510 -0.011 0.000 1.102 246 N CA 0.655 53.691 53.050 -0.023 0.000 0.759 246 N CB -0.826 37.644 38.487 -0.030 0.000 0.911 246 N HN 0.718 nan 8.380 nan 0.000 0.553 247 T N -0.846 113.703 114.554 -0.008 0.000 2.812 247 T HA 0.828 5.177 4.350 -0.000 0.000 0.294 247 T C -0.719 173.970 174.700 -0.020 0.000 1.159 247 T CA -0.314 61.782 62.100 -0.007 0.000 1.008 247 T CB 2.058 70.932 68.868 0.009 0.000 1.289 247 T HN 0.392 nan 8.240 nan 0.000 0.514 248 S N -1.781 113.910 115.700 -0.015 0.000 2.683 248 S HA 0.913 5.383 4.470 -0.000 0.000 0.269 248 S C 0.344 174.932 174.600 -0.019 0.000 1.165 248 S CA -0.246 57.927 58.200 -0.045 0.000 0.840 248 S CB 1.090 64.254 63.200 -0.060 0.000 1.169 248 S HN 2.178 nan 8.310 nan 0.000 0.490 249 G N 0.453 109.191 108.800 -0.103 0.000 3.050 249 G HA2 0.040 4.000 3.960 -0.000 0.000 0.234 249 G HA3 0.040 4.000 3.960 -0.000 0.000 0.234 249 G C -1.199 173.470 174.900 -0.385 0.000 1.521 249 G CA -0.030 45.039 45.100 -0.052 0.000 1.090 249 G HN 1.141 nan 8.290 nan 0.000 0.556 250 F N 1.308 121.240 119.950 -0.031 0.000 2.588 250 F HA 0.796 5.323 4.527 -0.000 0.000 0.310 250 F C 0.520 176.307 175.800 -0.021 0.000 1.082 250 F CA -0.462 57.521 58.000 -0.028 0.000 0.929 250 F CB 2.292 41.290 39.000 -0.002 0.000 1.254 250 F HN 0.910 nan 8.300 nan 0.000 0.455 251 A N 2.693 125.602 122.820 0.147 0.000 2.391 251 A HA 0.296 4.616 4.320 -0.000 0.000 0.316 251 A C 1.078 178.719 177.584 0.095 0.000 1.381 251 A CA -0.441 51.647 52.037 0.084 0.000 0.998 251 A CB -0.384 18.635 19.000 0.032 0.000 1.147 251 A HN 0.873 nan 8.150 nan 0.000 0.545 252 N N 1.355 120.101 118.700 0.077 0.000 2.081 252 N HA -0.164 4.576 4.740 -0.000 0.000 0.193 252 N C 0.589 176.132 175.510 0.054 0.000 1.015 252 N CA 1.331 54.416 53.050 0.058 0.000 0.891 252 N CB -0.055 38.458 38.487 0.042 0.000 1.076 252 N HN 0.600 nan 8.380 nan 0.000 0.607 253 K N 1.157 121.586 120.400 0.048 0.000 2.164 253 K HA 0.226 4.545 4.320 -0.000 0.000 0.258 253 K C -0.649 175.978 176.600 0.045 0.000 0.951 253 K CA -0.074 56.244 56.287 0.051 0.000 0.844 253 K CB 1.556 34.087 32.500 0.052 0.000 1.099 253 K HN 0.406 nan 8.250 nan 0.000 0.435 254 T N 0.558 115.138 114.554 0.043 0.000 2.923 254 T HA 0.444 4.794 4.350 -0.000 0.000 0.311 254 T C -1.138 173.572 174.700 0.017 0.000 1.183 254 T CA -0.806 61.310 62.100 0.027 0.000 1.020 254 T CB 1.702 70.582 68.868 0.020 0.000 1.165 254 T HN 0.514 nan 8.240 nan 0.000 0.482 255 Q N 1.211 121.008 119.800 -0.006 0.000 2.351 255 Q HA 0.707 5.047 4.340 -0.000 0.000 0.273 255 Q C -1.488 174.440 176.000 -0.120 0.000 1.077 255 Q CA -0.975 54.798 55.803 -0.049 0.000 0.843 255 Q CB 1.819 30.522 28.738 -0.059 0.000 1.367 255 Q HN 0.628 nan 8.270 nan 0.000 0.449 256 D N 0.613 120.888 120.400 -0.208 0.000 2.896 256 D HA 0.533 5.173 4.640 -0.000 0.000 0.241 256 D C -1.296 174.864 176.300 -0.233 0.000 1.188 256 D CA -0.285 53.620 54.000 -0.159 0.000 0.879 256 D CB 2.120 42.863 40.800 -0.095 0.000 1.553 256 D HN 0.271 nan 8.370 nan 0.000 0.515 257 V N 0.364 120.197 119.914 -0.135 0.000 3.102 257 V HA 0.718 4.838 4.120 -0.000 0.000 0.312 257 V C -1.130 174.970 176.094 0.010 0.000 1.135 257 V CA -0.925 61.312 62.300 -0.104 0.000 1.022 257 V CB 2.453 34.184 31.823 -0.152 0.000 1.056 257 V HN 0.304 nan 8.190 nan 0.000 0.436 258 L N 2.287 123.524 121.223 0.023 0.000 2.482 258 L HA 0.608 4.948 4.340 -0.000 0.000 0.263 258 L C -0.848 176.042 176.870 0.034 0.000 0.957 258 L CA -0.280 54.600 54.840 0.067 0.000 0.836 258 L CB 1.864 43.964 42.059 0.067 0.000 1.324 258 L HN 0.547 nan 8.230 nan 0.000 0.406 259 L N 3.298 124.544 121.223 0.038 0.000 2.362 259 L HA 0.914 5.254 4.340 -0.000 0.000 0.271 259 L C -0.833 176.016 176.870 -0.034 0.000 1.002 259 L CA -0.852 53.981 54.840 -0.013 0.000 0.818 259 L CB 2.523 44.543 42.059 -0.065 0.000 1.298 259 L HN 0.316 nan 8.230 nan 0.000 0.420 260 V N 1.032 120.918 119.914 -0.048 0.000 3.000 260 V HA 0.773 4.893 4.120 -0.000 0.000 0.300 260 V C -0.798 175.239 176.094 -0.096 0.000 1.251 260 V CA -0.682 61.556 62.300 -0.104 0.000 0.972 260 V CB 1.989 33.710 31.823 -0.170 0.000 1.065 260 V HN 0.880 nan 8.190 nan 0.000 0.431 261 A N 3.345 126.102 122.820 -0.104 0.000 2.422 261 A HA 0.941 5.261 4.320 -0.000 0.000 0.302 261 A C -1.060 176.477 177.584 -0.078 0.000 1.041 261 A CA -0.551 51.453 52.037 -0.055 0.000 0.708 261 A CB 2.015 21.004 19.000 -0.019 0.000 1.257 261 A HN 0.825 nan 8.150 nan 0.000 0.414 262 Q N 0.113 119.882 119.800 -0.051 0.000 2.416 262 Q HA 0.520 4.860 4.340 -0.000 0.000 0.281 262 Q C -1.947 174.034 176.000 -0.032 0.000 1.067 262 Q CA -0.602 55.164 55.803 -0.061 0.000 0.809 262 Q CB 2.896 31.573 28.738 -0.102 0.000 1.418 262 Q HN 0.743 nan 8.270 nan 0.000 0.411 263 Y N 0.933 121.114 120.300 -0.198 0.000 2.409 263 Y HA 0.355 4.905 4.550 -0.000 0.000 0.343 263 Y C -0.990 174.736 175.900 -0.290 0.000 0.973 263 Y CA -0.779 57.158 58.100 -0.270 0.000 1.064 263 Y CB 1.999 40.185 38.460 -0.457 0.000 1.207 263 Y HN 0.553 nan 8.280 nan 0.000 0.452 264 Q N 5.479 125.099 119.800 -0.300 0.000 2.465 264 Q HA 0.316 4.656 4.340 -0.000 0.000 0.237 264 Q C -1.743 174.389 176.000 0.219 0.000 1.051 264 Q CA -0.238 55.552 55.803 -0.022 0.000 0.874 264 Q CB -0.103 28.627 28.738 -0.014 0.000 1.207 264 Q HN 0.552 nan 8.270 nan 0.000 0.508 265 F N 1.243 121.386 119.950 0.323 0.000 2.408 265 F HA 0.097 4.624 4.527 -0.000 0.000 0.303 265 F C 1.500 177.538 175.800 0.397 0.000 1.268 265 F CA -0.321 57.927 58.000 0.413 0.000 1.218 265 F CB 0.578 39.784 39.000 0.343 0.000 1.283 265 F HN 0.575 nan 8.300 nan 0.000 0.545 266 D N 0.371 121.271 120.400 0.834 0.000 2.149 266 D HA -0.196 4.443 4.640 -0.000 0.000 0.198 266 D C 1.502 178.180 176.300 0.631 0.000 0.990 266 D CA 1.719 56.052 54.000 0.554 0.000 0.839 266 D CB -0.080 40.865 40.800 0.242 0.000 0.948 266 D HN 0.347 nan 8.370 nan 0.000 0.460 267 F N -2.186 117.893 119.950 0.214 0.000 2.682 267 F HA 0.531 5.058 4.527 -0.000 0.000 0.308 267 F C 1.323 177.348 175.800 0.374 0.000 1.093 267 F CA -0.743 57.400 58.000 0.238 0.000 1.244 267 F CB -0.180 38.946 39.000 0.210 0.000 1.052 267 F HN -0.052 nan 8.300 nan 0.000 0.573 268 G N 1.189 110.157 108.800 0.279 0.000 2.157 268 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.118 268 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.118 268 G C -0.451 174.544 174.900 0.159 0.000 1.032 268 G CA -0.383 44.894 45.100 0.295 0.000 0.697 268 G HN 0.288 nan 8.290 nan 0.000 0.495 269 L N -0.192 120.857 121.223 -0.288 0.000 2.399 269 L HA 0.788 5.127 4.340 -0.000 0.000 0.266 269 L C 1.068 177.902 176.870 -0.059 0.000 1.114 269 L CA -0.781 53.859 54.840 -0.333 0.000 0.804 269 L CB 1.518 43.332 42.059 -0.408 0.000 1.146 269 L HN 0.228 nan 8.230 nan 0.000 0.451 270 R N 3.124 123.547 120.500 -0.129 0.000 2.994 270 R HA 0.207 4.547 4.340 -0.000 0.000 0.219 270 R C -2.768 173.449 176.300 -0.138 0.000 1.645 270 R CA -0.969 55.057 56.100 -0.122 0.000 1.362 270 R CB 0.909 31.105 30.300 -0.172 0.000 1.572 270 R HN 0.302 nan 8.270 nan 0.000 0.659 271 P HA 0.091 nan 4.420 nan 0.000 0.275 271 P C -0.844 176.399 177.300 -0.094 0.000 1.270 271 P CA -0.017 63.027 63.100 -0.094 0.000 0.791 271 P CB 1.380 33.035 31.700 -0.076 0.000 1.089 272 S N 0.032 115.685 115.700 -0.079 0.000 2.566 272 S HA 0.461 4.930 4.470 -0.000 0.000 0.273 272 S C -1.190 173.360 174.600 -0.082 0.000 1.157 272 S CA -0.834 57.312 58.200 -0.090 0.000 0.938 272 S CB 0.580 63.713 63.200 -0.112 0.000 1.087 272 S HN 0.240 nan 8.310 nan 0.000 0.474 273 I N 3.566 124.082 120.570 -0.089 0.000 2.339 273 I HA 0.726 4.896 4.170 -0.000 0.000 0.290 273 I C 0.137 176.169 176.117 -0.143 0.000 0.994 273 I CA -0.252 60.990 61.300 -0.098 0.000 1.191 273 I CB 0.931 38.887 38.000 -0.073 0.000 1.343 273 I HN 0.971 nan 8.210 nan 0.000 0.458 274 A N 7.112 129.813 122.820 -0.199 0.000 2.455 274 A HA 0.630 4.950 4.320 -0.000 0.000 0.300 274 A C -1.817 175.577 177.584 -0.316 0.000 1.040 274 A CA -0.474 51.425 52.037 -0.229 0.000 0.697 274 A CB 1.528 20.385 19.000 -0.239 0.000 1.265 274 A HN 0.638 nan 8.150 nan 0.000 0.407 275 Y N 0.865 120.962 120.300 -0.339 0.000 2.631 275 Y HA 0.737 5.287 4.550 -0.000 0.000 0.328 275 Y C -0.164 175.698 175.900 -0.064 0.000 1.118 275 Y CA 0.119 58.034 58.100 -0.309 0.000 1.206 275 Y CB 2.377 40.620 38.460 -0.361 0.000 1.337 275 Y HN 0.788 nan 8.280 nan 0.000 0.515 276 T N 3.077 117.863 114.554 0.387 0.000 3.949 276 T HA 0.106 4.456 4.350 -0.000 0.000 0.403 276 T C -1.651 173.156 174.700 0.180 0.000 0.951 276 T CA -0.903 61.404 62.100 0.345 0.000 1.017 276 T CB 0.045 69.207 68.868 0.489 0.000 1.277 276 T HN 0.604 nan 8.240 nan 0.000 0.434 277 K N 1.882 122.383 120.400 0.169 0.000 2.579 277 K HA 0.642 4.962 4.320 -0.000 0.000 0.250 277 K C -0.940 175.659 176.600 -0.002 0.000 0.952 277 K CA -0.541 55.789 56.287 0.073 0.000 0.857 277 K CB 1.523 34.132 32.500 0.181 0.000 1.123 277 K HN 0.424 nan 8.250 nan 0.000 0.433 278 S N 5.004 120.682 115.700 -0.036 0.000 2.528 278 S HA 0.231 4.701 4.470 -0.000 0.000 0.303 278 S C -0.845 173.743 174.600 -0.019 0.000 1.123 278 S CA -0.879 57.304 58.200 -0.028 0.000 1.138 278 S CB 0.141 63.335 63.200 -0.011 0.000 0.984 278 S HN 0.617 nan 8.310 nan 0.000 0.474 279 K N 2.725 123.113 120.400 -0.020 0.000 2.143 279 K HA 0.750 5.070 4.320 -0.000 0.000 0.272 279 K C -0.416 176.184 176.600 0.000 0.000 1.001 279 K CA -0.792 55.489 56.287 -0.010 0.000 0.915 279 K CB 1.338 33.832 32.500 -0.010 0.000 1.047 279 K HN 0.384 nan 8.250 nan 0.000 0.458 280 A N 3.283 126.106 122.820 0.005 0.000 2.292 280 A HA 0.360 4.680 4.320 -0.000 0.000 0.319 280 A C -0.806 176.788 177.584 0.016 0.000 1.206 280 A CA -0.875 51.170 52.037 0.014 0.000 0.835 280 A CB 0.620 19.627 19.000 0.011 0.000 1.164 280 A HN 0.755 nan 8.150 nan 0.000 0.505 281 K N 1.672 122.086 120.400 0.023 0.000 2.274 281 K HA 0.418 4.737 4.320 -0.000 0.000 0.262 281 K C -1.133 175.483 176.600 0.026 0.000 0.961 281 K CA -0.539 55.763 56.287 0.024 0.000 0.833 281 K CB 1.012 33.531 32.500 0.032 0.000 1.102 281 K HN 0.781 nan 8.250 nan 0.000 0.436 282 D N 0.780 121.193 120.400 0.021 0.000 3.129 282 D HA -0.122 4.518 4.640 -0.000 0.000 0.212 282 D C -0.460 175.852 176.300 0.021 0.000 1.080 282 D CA 0.327 54.339 54.000 0.021 0.000 0.914 282 D CB -0.824 39.991 40.800 0.026 0.000 1.083 282 D HN 0.156 nan 8.370 nan 0.000 0.439 283 V N 2.212 122.137 119.914 0.018 0.000 2.655 283 V HA -0.017 4.103 4.120 -0.000 0.000 0.300 283 V C 1.118 177.222 176.094 0.016 0.000 1.044 283 V CA -0.081 62.230 62.300 0.020 0.000 1.095 283 V CB 1.117 32.950 31.823 0.016 0.000 0.952 283 V HN 0.068 nan 8.190 nan 0.000 0.485 284 E N 4.089 124.300 120.200 0.020 0.000 2.562 284 E HA 0.087 4.437 4.350 -0.000 0.000 0.241 284 E C 0.957 177.563 176.600 0.011 0.000 1.136 284 E CA 0.706 57.115 56.400 0.016 0.000 0.952 284 E CB -0.658 29.053 29.700 0.019 0.000 0.975 284 E HN 1.190 nan 8.360 nan 0.000 0.494 285 G N 3.062 111.865 108.800 0.005 0.000 2.248 285 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.263 285 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.263 285 G C 0.191 175.087 174.900 -0.007 0.000 1.082 285 G CA 0.159 45.258 45.100 -0.001 0.000 0.863 285 G HN 0.484 nan 8.290 nan 0.000 0.495 286 I N -1.642 118.925 120.570 -0.005 0.000 5.183 286 I HA 0.418 4.588 4.170 -0.000 0.000 0.343 286 I C 2.035 178.147 176.117 -0.008 0.000 1.230 286 I CA 1.129 62.423 61.300 -0.009 0.000 1.473 286 I CB -0.224 37.776 38.000 0.000 0.000 1.569 286 I HN 1.422 nan 8.210 nan 0.000 0.544 287 G N 1.197 109.996 108.800 -0.002 0.000 2.720 287 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.293 287 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.293 287 G C -0.536 174.366 174.900 0.003 0.000 1.256 287 G CA 0.394 45.494 45.100 -0.000 0.000 0.974 287 G HN 0.274 nan 8.290 nan 0.000 0.551 288 D N 0.722 121.122 120.400 0.000 0.000 2.542 288 D HA 0.567 5.207 4.640 -0.000 0.000 0.252 288 D C -0.070 176.229 176.300 -0.001 0.000 1.222 288 D CA 0.341 54.342 54.000 0.002 0.000 0.895 288 D CB 1.866 42.668 40.800 0.004 0.000 1.207 288 D HN 0.968 nan 8.370 nan 0.000 0.558 289 V N -0.593 119.321 119.914 0.001 0.000 2.735 289 V HA 0.550 4.670 4.120 -0.000 0.000 0.310 289 V C -0.423 175.668 176.094 -0.005 0.000 1.061 289 V CA -1.095 61.204 62.300 -0.002 0.000 0.913 289 V CB 2.367 34.191 31.823 0.002 0.000 1.005 289 V HN 0.250 nan 8.190 nan 0.000 0.428 290 D N 3.603 123.996 120.400 -0.011 0.000 2.338 290 D HA 0.281 4.921 4.640 -0.000 0.000 0.255 290 D C 1.179 177.464 176.300 -0.026 0.000 1.237 290 D CA 0.099 54.087 54.000 -0.020 0.000 0.883 290 D CB 1.871 42.654 40.800 -0.028 0.000 1.087 290 D HN 0.559 nan 8.370 nan 0.000 0.485 291 L N 1.356 122.566 121.223 -0.022 0.000 2.217 291 L HA 0.067 4.407 4.340 -0.000 0.000 0.211 291 L C 0.800 177.644 176.870 -0.044 0.000 1.107 291 L CA 0.511 55.339 54.840 -0.020 0.000 0.783 291 L CB 0.063 42.125 42.059 0.005 0.000 0.919 291 L HN 0.124 nan 8.230 nan 0.000 0.442 292 V N -0.190 119.675 119.914 -0.081 0.000 2.871 292 V HA 0.284 4.404 4.120 -0.000 0.000 0.283 292 V C -1.752 174.196 176.094 -0.242 0.000 1.422 292 V CA -0.712 61.480 62.300 -0.180 0.000 0.943 292 V CB 2.350 34.037 31.823 -0.227 0.000 1.125 292 V HN 0.211 nan 8.190 nan 0.000 0.440 293 N N 4.469 122.996 118.700 -0.289 0.000 2.371 293 N HA 0.830 5.570 4.740 -0.000 0.000 0.291 293 N C -1.787 173.575 175.510 -0.247 0.000 1.053 293 N CA -0.426 52.498 53.050 -0.209 0.000 0.870 293 N CB 1.777 40.199 38.487 -0.108 0.000 1.503 293 N HN 0.661 nan 8.380 nan 0.000 0.485 294 Y N 1.223 121.341 120.300 -0.303 0.000 2.521 294 Y HA 0.541 5.091 4.550 -0.000 0.000 0.328 294 Y C -1.701 174.078 175.900 -0.202 0.000 1.151 294 Y CA -1.747 56.170 58.100 -0.305 0.000 1.054 294 Y CB -0.567 37.620 38.460 -0.457 0.000 1.338 294 Y HN 0.147 nan 8.280 nan 0.000 0.453 295 F N 2.554 122.280 119.950 -0.374 0.000 2.406 295 F HA 0.495 5.022 4.527 -0.000 0.000 0.327 295 F C 0.780 176.274 175.800 -0.511 0.000 1.153 295 F CA -0.343 57.408 58.000 -0.414 0.000 1.218 295 F CB 0.839 39.678 39.000 -0.267 0.000 1.215 295 F HN 0.658 nan 8.300 nan 0.000 0.570 296 E N 0.699 120.692 120.200 -0.345 0.000 2.369 296 E HA 0.685 5.035 4.350 -0.000 0.000 0.270 296 E C -2.011 174.505 176.600 -0.141 0.000 0.909 296 E CA -0.559 55.644 56.400 -0.329 0.000 0.775 296 E CB 2.601 32.001 29.700 -0.501 0.000 1.270 296 E HN 0.406 nan 8.360 nan 0.000 0.445 297 V N 1.276 121.157 119.914 -0.054 0.000 2.891 297 V HA 0.755 4.875 4.120 -0.000 0.000 0.304 297 V C -0.112 176.027 176.094 0.075 0.000 1.171 297 V CA 0.308 62.626 62.300 0.031 0.000 0.943 297 V CB 1.782 33.676 31.823 0.118 0.000 1.037 297 V HN 0.948 nan 8.190 nan 0.000 0.427 298 G N 2.774 111.590 108.800 0.027 0.000 2.317 298 G HA2 0.840 4.800 3.960 -0.000 0.000 0.293 298 G HA3 0.840 4.800 3.960 -0.000 0.000 0.293 298 G C -1.346 173.537 174.900 -0.029 0.000 1.287 298 G CA 0.413 45.523 45.100 0.018 0.000 0.850 298 G HN 1.770 nan 8.290 nan 0.000 0.515 299 A N -1.373 121.428 122.820 -0.032 0.000 2.608 299 A HA 0.888 5.208 4.320 -0.000 0.000 0.292 299 A C -0.380 177.187 177.584 -0.028 0.000 1.066 299 A CA 0.172 52.173 52.037 -0.060 0.000 0.676 299 A CB 1.188 20.136 19.000 -0.088 0.000 1.277 299 A HN 1.383 nan 8.150 nan 0.000 0.413 300 T N 0.639 115.129 114.554 -0.107 0.000 2.943 300 T HA 0.619 4.969 4.350 -0.000 0.000 0.284 300 T C -1.013 173.530 174.700 -0.262 0.000 1.015 300 T CA -0.046 61.955 62.100 -0.165 0.000 1.042 300 T CB 0.914 69.548 68.868 -0.390 0.000 1.055 300 T HN 0.554 nan 8.240 nan 0.000 0.500 301 Y N 1.001 121.006 120.300 -0.492 0.000 2.373 301 Y HA 0.409 4.959 4.550 -0.000 0.000 0.336 301 Y C -1.534 174.078 175.900 -0.480 0.000 0.979 301 Y CA -1.384 56.413 58.100 -0.505 0.000 1.080 301 Y CB 1.162 39.361 38.460 -0.435 0.000 1.190 301 Y HN 0.566 nan 8.280 nan 0.000 0.446 302 Y N 7.349 127.489 120.300 -0.266 0.000 2.880 302 Y HA 0.163 4.713 4.550 -0.000 0.000 0.329 302 Y C 0.466 176.132 175.900 -0.389 0.000 1.156 302 Y CA -1.438 56.482 58.100 -0.300 0.000 1.348 302 Y CB -0.493 37.914 38.460 -0.089 0.000 1.280 302 Y HN 0.730 nan 8.280 nan 0.000 0.516 303 F N 0.983 120.683 119.950 -0.417 0.000 2.204 303 F HA -0.372 4.155 4.527 -0.000 0.000 0.301 303 F C 0.957 176.675 175.800 -0.137 0.000 1.058 303 F CA 1.589 59.407 58.000 -0.303 0.000 1.313 303 F CB -0.627 38.245 39.000 -0.212 0.000 1.051 303 F HN 0.566 nan 8.300 nan 0.000 0.505 304 N N -2.054 116.703 118.700 0.095 0.000 3.569 304 N HA -0.052 4.687 4.740 -0.000 0.000 0.348 304 N C 0.532 176.009 175.510 -0.055 0.000 1.002 304 N CA 0.132 53.198 53.050 0.026 0.000 0.847 304 N CB -0.271 38.225 38.487 0.014 0.000 3.501 304 N HN -0.044 nan 8.380 nan 0.000 0.796 305 K N -0.147 120.204 120.400 -0.081 0.000 2.352 305 K HA 0.327 4.646 4.320 -0.000 0.000 0.194 305 K C 0.057 176.566 176.600 -0.151 0.000 1.038 305 K CA 0.691 56.897 56.287 -0.135 0.000 1.023 305 K CB -0.036 32.403 32.500 -0.101 0.000 0.840 305 K HN 0.367 nan 8.250 nan 0.000 0.519 306 N N -0.400 118.213 118.700 -0.144 0.000 2.463 306 N HA 0.135 4.875 4.740 -0.000 0.000 0.183 306 N C -0.170 175.168 175.510 -0.287 0.000 1.064 306 N CA 0.032 52.925 53.050 -0.261 0.000 0.879 306 N CB 0.521 38.832 38.487 -0.294 0.000 1.148 306 N HN 0.062 nan 8.380 nan 0.000 0.451 307 M N 0.050 119.591 119.600 -0.099 0.000 2.724 307 M HA 0.534 5.013 4.480 -0.000 0.000 0.310 307 M C -1.366 174.927 176.300 -0.012 0.000 1.217 307 M CA -0.411 54.894 55.300 0.007 0.000 0.894 307 M CB 1.920 34.668 32.600 0.247 0.000 1.719 307 M HN 0.078 nan 8.290 nan 0.000 0.479 308 S N -0.221 115.411 115.700 -0.112 0.000 2.636 308 S HA 0.917 5.387 4.470 -0.000 0.000 0.268 308 S C -1.143 173.227 174.600 -0.383 0.000 1.159 308 S CA -0.487 57.536 58.200 -0.295 0.000 0.815 308 S CB 1.449 64.580 63.200 -0.115 0.000 1.130 308 S HN 1.000 nan 8.310 nan 0.000 0.471 309 T N -1.314 112.978 114.554 -0.438 0.000 2.821 309 T HA 0.785 5.135 4.350 -0.000 0.000 0.306 309 T C -1.843 172.730 174.700 -0.211 0.000 1.313 309 T CA -0.839 61.042 62.100 -0.366 0.000 1.012 309 T CB 1.428 70.181 68.868 -0.192 0.000 1.298 309 T HN 1.590 nan 8.240 nan 0.000 0.502 310 Y N -1.276 118.982 120.300 -0.070 0.000 2.588 310 Y HA 0.885 5.435 4.550 -0.000 0.000 0.343 310 Y C -1.734 174.146 175.900 -0.033 0.000 1.065 310 Y CA -2.461 55.595 58.100 -0.074 0.000 1.038 310 Y CB 0.725 39.125 38.460 -0.100 0.000 1.297 310 Y HN 0.684 nan 8.280 nan 0.000 0.467 311 V N 2.403 122.420 119.914 0.172 0.000 2.638 311 V HA 0.580 4.700 4.120 -0.000 0.000 0.306 311 V C -1.534 174.574 176.094 0.023 0.000 1.052 311 V CA -0.288 62.067 62.300 0.091 0.000 0.885 311 V CB 1.826 33.700 31.823 0.085 0.000 0.999 311 V HN 0.902 nan 8.190 nan 0.000 0.424 312 D N 3.369 123.783 120.400 0.023 0.000 2.947 312 D HA 0.595 5.235 4.640 -0.000 0.000 0.224 312 D C -1.913 174.582 176.300 0.324 0.000 1.230 312 D CA -0.157 53.859 54.000 0.027 0.000 0.871 312 D CB 2.098 42.698 40.800 -0.333 0.000 1.671 312 D HN 0.416 nan 8.370 nan 0.000 0.507 313 Y N 3.122 123.522 120.300 0.166 0.000 2.592 313 Y HA 0.594 5.144 4.550 -0.000 0.000 0.334 313 Y C -2.198 173.750 175.900 0.080 0.000 1.136 313 Y CA -0.984 57.215 58.100 0.165 0.000 1.042 313 Y CB 1.234 39.749 38.460 0.091 0.000 1.325 313 Y HN 0.365 nan 8.280 nan 0.000 0.457 314 I N 6.909 127.147 120.570 -0.554 0.000 2.468 314 I HA 0.356 4.526 4.170 -0.000 0.000 0.284 314 I C -0.873 174.778 176.117 -0.777 0.000 1.038 314 I CA -0.613 60.366 61.300 -0.534 0.000 1.083 314 I CB 1.527 39.306 38.000 -0.367 0.000 1.223 314 I HN 0.596 nan 8.210 nan 0.000 0.443 315 I N 5.924 126.105 120.570 -0.648 0.000 2.347 315 I HA 0.116 4.286 4.170 -0.000 0.000 0.294 315 I C 0.497 176.459 176.117 -0.259 0.000 1.090 315 I CA -0.211 60.826 61.300 -0.439 0.000 1.314 315 I CB 0.189 38.015 38.000 -0.291 0.000 1.423 315 I HN 0.431 nan 8.210 nan 0.000 0.503 316 N N 5.628 124.194 118.700 -0.223 0.000 2.422 316 N HA 0.085 4.825 4.740 -0.000 0.000 0.264 316 N C 0.679 176.098 175.510 -0.153 0.000 1.063 316 N CA -0.149 52.797 53.050 -0.173 0.000 0.959 316 N CB 1.135 39.534 38.487 -0.147 0.000 1.087 316 N HN 0.365 nan 8.380 nan 0.000 0.483 317 Q N 1.991 121.702 119.800 -0.149 0.000 2.451 317 Q HA 0.152 4.492 4.340 -0.000 0.000 0.206 317 Q C 0.233 176.171 176.000 -0.104 0.000 0.947 317 Q CA 0.347 56.068 55.803 -0.137 0.000 0.937 317 Q CB 0.041 28.700 28.738 -0.131 0.000 1.025 317 Q HN 0.595 nan 8.270 nan 0.000 0.511 318 I N 0.774 121.285 120.570 -0.098 0.000 3.078 318 I HA 0.322 4.492 4.170 -0.000 0.000 0.318 318 I C 0.401 176.485 176.117 -0.055 0.000 1.016 318 I CA -1.330 59.930 61.300 -0.066 0.000 1.130 318 I CB 0.235 38.203 38.000 -0.053 0.000 1.397 318 I HN -0.031 nan 8.210 nan 0.000 0.570 319 D N -0.399 119.979 120.400 -0.036 0.000 2.756 319 D HA 0.191 4.830 4.640 -0.000 0.000 0.226 319 D C 0.458 176.754 176.300 -0.007 0.000 1.186 319 D CA -0.183 53.800 54.000 -0.027 0.000 0.845 319 D CB 1.683 42.463 40.800 -0.033 0.000 1.610 319 D HN 0.495 nan 8.370 nan 0.000 0.465 320 S N 2.080 117.781 115.700 0.000 0.000 2.642 320 S HA -0.438 4.031 4.470 -0.000 0.000 0.330 320 S C 1.254 175.872 174.600 0.030 0.000 1.309 320 S CA 2.123 60.336 58.200 0.023 0.000 1.141 320 S CB -1.185 62.023 63.200 0.014 0.000 1.210 320 S HN 0.707 nan 8.310 nan 0.000 0.440 321 D N 2.250 122.652 120.400 0.003 0.000 2.346 321 D HA -0.126 4.514 4.640 -0.000 0.000 0.202 321 D C 0.632 176.927 176.300 -0.009 0.000 1.007 321 D CA 1.239 55.231 54.000 -0.012 0.000 0.923 321 D CB -0.700 40.087 40.800 -0.020 0.000 0.891 321 D HN 0.601 nan 8.370 nan 0.000 0.460 322 N N 0.900 119.614 118.700 0.023 0.000 2.442 322 N HA -0.053 4.687 4.740 -0.000 0.000 0.265 322 N C 0.829 176.373 175.510 0.057 0.000 1.138 322 N CA 0.002 53.069 53.050 0.028 0.000 0.956 322 N CB 0.694 39.197 38.487 0.026 0.000 1.067 322 N HN -0.104 nan 8.380 nan 0.000 0.474 323 K N 3.287 123.693 120.400 0.011 0.000 2.144 323 K HA -0.166 4.153 4.320 -0.000 0.000 0.209 323 K C 1.106 177.753 176.600 0.079 0.000 1.047 323 K CA 1.408 57.690 56.287 -0.009 0.000 0.927 323 K CB -0.000 32.488 32.500 -0.019 0.000 0.716 323 K HN 0.621 nan 8.250 nan 0.000 0.454 324 L N -1.551 119.752 121.223 0.133 0.000 2.609 324 L HA 0.157 4.497 4.340 -0.000 0.000 0.230 324 L C 0.977 177.975 176.870 0.214 0.000 1.087 324 L CA 0.382 55.324 54.840 0.170 0.000 0.874 324 L CB 0.513 42.609 42.059 0.061 0.000 1.114 324 L HN 0.385 nan 8.230 nan 0.000 0.488 325 G N 0.676 109.603 108.800 0.212 0.000 2.151 325 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.156 325 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.156 325 G C -0.092 174.799 174.900 -0.014 0.000 1.017 325 G CA -0.408 44.740 45.100 0.081 0.000 0.686 325 G HN -0.006 nan 8.290 nan 0.000 0.503 326 V N 1.954 121.868 119.914 -0.001 0.000 2.364 326 V HA 0.509 4.629 4.120 -0.000 0.000 0.252 326 V C 1.698 177.772 176.094 -0.033 0.000 1.075 326 V CA 0.619 62.898 62.300 -0.034 0.000 1.033 326 V CB 0.230 32.034 31.823 -0.033 0.000 1.116 326 V HN 1.297 nan 8.190 nan 0.000 0.488 327 G N 4.996 113.764 108.800 -0.053 0.000 2.882 327 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.229 327 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.229 327 G C 0.918 175.797 174.900 -0.034 0.000 0.894 327 G CA 0.466 45.536 45.100 -0.050 0.000 0.963 327 G HN 1.047 nan 8.290 nan 0.000 0.415 328 S N 0.153 115.834 115.700 -0.032 0.000 2.559 328 S HA 0.182 4.652 4.470 -0.000 0.000 0.226 328 S C 0.335 174.911 174.600 -0.040 0.000 1.030 328 S CA -0.146 58.034 58.200 -0.034 0.000 0.956 328 S CB 0.710 63.896 63.200 -0.024 0.000 0.900 328 S HN 0.584 nan 8.310 nan 0.000 0.510 329 D N 2.609 122.989 120.400 -0.034 0.000 2.312 329 D HA 0.305 4.944 4.640 -0.000 0.000 0.248 329 D C -0.664 175.614 176.300 -0.036 0.000 1.086 329 D CA -0.046 53.936 54.000 -0.030 0.000 0.948 329 D CB 0.822 41.611 40.800 -0.020 0.000 1.162 329 D HN 0.125 nan 8.370 nan 0.000 0.446 330 D N 0.149 120.530 120.400 -0.032 0.000 2.339 330 D HA 0.233 4.873 4.640 -0.000 0.000 0.245 330 D C -0.302 175.993 176.300 -0.009 0.000 1.115 330 D CA 0.519 54.482 54.000 -0.061 0.000 0.917 330 D CB 1.123 41.900 40.800 -0.037 0.000 1.192 330 D HN 0.081 nan 8.370 nan 0.000 0.428 331 T N 0.629 115.160 114.554 -0.039 0.000 2.916 331 T HA 0.400 4.749 4.350 -0.000 0.000 0.298 331 T C -0.834 173.943 174.700 0.129 0.000 1.031 331 T CA -0.516 61.592 62.100 0.014 0.000 0.993 331 T CB 1.675 70.450 68.868 -0.155 0.000 1.045 331 T HN -0.020 nan 8.240 nan 0.000 0.454 332 V N 2.646 122.772 119.914 0.353 0.000 2.483 332 V HA 0.835 4.955 4.120 -0.000 0.000 0.297 332 V C -0.202 176.197 176.094 0.509 0.000 1.027 332 V CA -0.647 61.980 62.300 0.545 0.000 0.855 332 V CB 1.523 33.661 31.823 0.525 0.000 0.995 332 V HN 1.079 nan 8.190 nan 0.000 0.424 333 A N 4.630 127.782 122.820 0.554 0.000 2.356 333 A HA 0.951 5.271 4.320 -0.000 0.000 0.323 333 A C -1.075 176.605 177.584 0.160 0.000 1.119 333 A CA -0.620 51.650 52.037 0.387 0.000 0.790 333 A CB 2.020 21.393 19.000 0.621 0.000 1.273 333 A HN 0.660 nan 8.150 nan 0.000 0.452 334 V N 0.228 120.192 119.914 0.083 0.000 2.876 334 V HA 0.879 4.999 4.120 -0.000 0.000 0.312 334 V C 0.365 176.565 176.094 0.175 0.000 1.085 334 V CA 0.468 62.869 62.300 0.168 0.000 0.945 334 V CB 2.372 34.333 31.823 0.230 0.000 1.017 334 V HN 1.568 nan 8.190 nan 0.000 0.428 335 G N 3.203 112.239 108.800 0.393 0.000 2.677 335 G HA2 0.702 4.662 3.960 -0.000 0.000 0.291 335 G HA3 0.702 4.662 3.960 -0.000 0.000 0.291 335 G C -1.806 173.122 174.900 0.047 0.000 1.435 335 G CA -0.391 44.898 45.100 0.314 0.000 0.826 335 G HN 0.922 nan 8.290 nan 0.000 0.491 336 I N -1.005 119.544 120.570 -0.035 0.000 3.002 336 I HA 0.877 5.047 4.170 -0.000 0.000 0.310 336 I C -1.454 174.597 176.117 -0.111 0.000 1.087 336 I CA -1.347 59.878 61.300 -0.126 0.000 1.017 336 I CB 2.448 40.438 38.000 -0.018 0.000 1.226 336 I HN 0.422 nan 8.210 nan 0.000 0.443 337 V N 5.935 125.784 119.914 -0.107 0.000 2.757 337 V HA 0.181 4.301 4.120 -0.000 0.000 0.262 337 V C -1.024 175.072 176.094 0.003 0.000 0.971 337 V CA -0.267 61.982 62.300 -0.086 0.000 0.906 337 V CB 1.111 32.793 31.823 -0.236 0.000 1.056 337 V HN 0.737 nan 8.190 nan 0.000 0.489 338 Y N 4.969 125.246 120.300 -0.039 0.000 2.295 338 Y HA 0.720 5.270 4.550 -0.000 0.000 0.331 338 Y C 0.248 176.134 175.900 -0.024 0.000 1.311 338 Y CA 0.180 58.282 58.100 0.004 0.000 1.430 338 Y CB 1.171 39.651 38.460 0.034 0.000 1.339 338 Y HN 0.652 nan 8.280 nan 0.000 0.552 339 Q N 3.351 122.784 119.800 -0.612 0.000 2.541 339 Q HA 0.328 4.668 4.340 -0.000 0.000 0.259 339 Q C -1.943 173.828 176.000 -0.382 0.000 0.974 339 Q CA -0.886 54.741 55.803 -0.293 0.000 0.955 339 Q CB 1.063 29.667 28.738 -0.223 0.000 1.517 339 Q HN 0.627 nan 8.270 nan 0.000 0.412 340 F N 0.000 119.960 119.950 0.016 0.000 2.286 340 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 340 F CA 0.000 58.023 58.000 0.039 0.000 1.383 340 F CB 0.000 39.121 39.000 0.202 0.000 1.145 340 F HN 0.000 nan 8.300 nan 0.000 0.574