REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3k19_1_J DATA FIRST_RESID 1 DATA SEQUENCE AEIYNKDGNK VDLYGKAVGL HYFSKGNGEN SYGGNGDMTY ARLGFKGETQ DATA SEQUENCE INSDLTGYGQ WEYNFQGNNS EGADAQTGNK TRLAFAGLKY ADVGSFDYGR DATA SEQUENCE NYGVVYDALG YTDMLPEFGG DTAYSDDFFV GRVGGVATYR NSNFFGLVDG DATA SEQUENCE LNFAVQYLGK NERDTARRSN GDGVGGSISY EYEGFGIVGA YGAADRTNLQ DATA SEQUENCE EAQPLGNGKK AEQWATGLKY DANNIYLAAN YGETRNATPI TNKFTNTSGF DATA SEQUENCE ANKTQDVLLV AQYQFDFGLR PSIAYTKSKA KDVEGIGDVD LVNYFEVGAT DATA SEQUENCE YYFNKNMSTY VDYIINQIDS DNKLGVGSDD TVAVGIVYQF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.725 177.584 0.234 0.000 1.274 1 A CA 0.000 52.192 52.037 0.258 0.000 0.836 1 A CB 0.000 19.206 19.000 0.344 0.000 0.831 2 E N 3.062 123.360 120.200 0.165 0.000 2.292 2 E HA 0.257 4.608 4.350 0.001 0.000 0.265 2 E C 0.730 177.422 176.600 0.153 0.000 1.093 2 E CA 0.069 56.562 56.400 0.156 0.000 0.922 2 E CB 0.124 29.889 29.700 0.110 0.000 1.001 2 E HN 0.690 nan 8.360 nan 0.000 0.444 3 I N 2.425 123.107 120.570 0.186 0.000 3.883 3 I HA 0.271 4.441 4.170 0.001 0.000 0.326 3 I C -0.359 175.889 176.117 0.218 0.000 1.283 3 I CA -0.366 61.038 61.300 0.173 0.000 1.161 3 I CB 0.140 38.242 38.000 0.170 0.000 1.012 3 I HN 0.368 nan 8.210 nan 0.000 0.421 4 Y N 1.636 121.971 120.300 0.058 0.000 2.521 4 Y HA 0.553 5.103 4.550 0.001 0.000 0.332 4 Y C -1.681 174.244 175.900 0.041 0.000 1.121 4 Y CA -1.133 56.991 58.100 0.040 0.000 1.037 4 Y CB 1.534 40.011 38.460 0.028 0.000 1.330 4 Y HN 0.077 nan 8.280 nan 0.000 0.452 5 N N 4.712 123.098 118.700 -0.525 0.000 3.151 5 N HA 0.236 4.977 4.740 0.001 0.000 0.219 5 N C -2.343 172.927 175.510 -0.401 0.000 1.434 5 N CA -0.421 52.453 53.050 -0.294 0.000 0.767 5 N CB 0.573 39.002 38.487 -0.097 0.000 1.564 5 N HN 0.549 nan 8.380 nan 0.000 0.612 6 K N 1.523 121.671 120.400 -0.421 0.000 2.525 6 K HA 0.353 4.674 4.320 0.001 0.000 0.254 6 K C -0.878 175.707 176.600 -0.026 0.000 0.934 6 K CA -0.416 55.730 56.287 -0.235 0.000 0.802 6 K CB 1.451 33.758 32.500 -0.322 0.000 1.295 6 K HN 0.382 nan 8.250 nan 0.000 0.433 7 D N 1.034 121.432 120.400 -0.003 0.000 2.835 7 D HA -0.152 4.489 4.640 0.001 0.000 0.230 7 D C 0.742 177.076 176.300 0.056 0.000 1.130 7 D CA 1.771 55.794 54.000 0.037 0.000 0.738 7 D CB -1.210 39.627 40.800 0.063 0.000 1.090 7 D HN 1.018 nan 8.370 nan 0.000 0.433 8 G N -0.113 108.714 108.800 0.045 0.000 2.168 8 G HA2 -0.374 3.587 3.960 0.001 0.000 0.263 8 G HA3 -0.374 3.587 3.960 0.001 0.000 0.263 8 G C 0.101 175.053 174.900 0.087 0.000 0.977 8 G CA 0.476 45.612 45.100 0.059 0.000 0.659 8 G HN 0.660 nan 8.290 nan 0.000 0.533 9 N N 0.231 118.998 118.700 0.113 0.000 2.483 9 N HA 0.537 5.278 4.740 0.001 0.000 0.267 9 N C -0.359 175.284 175.510 0.221 0.000 0.998 9 N CA -0.675 52.474 53.050 0.165 0.000 0.918 9 N CB 0.735 39.334 38.487 0.186 0.000 1.215 9 N HN 0.583 nan 8.380 nan 0.000 0.500 10 K N 1.251 121.763 120.400 0.188 0.000 2.244 10 K HA 0.647 4.968 4.320 0.001 0.000 0.260 10 K C -1.266 175.470 176.600 0.226 0.000 0.951 10 K CA -0.860 55.553 56.287 0.209 0.000 0.826 10 K CB 1.703 34.277 32.500 0.123 0.000 1.108 10 K HN 0.064 nan 8.250 nan 0.000 0.433 11 V N 2.581 122.660 119.914 0.275 0.000 2.384 11 V HA 0.176 4.297 4.120 0.001 0.000 0.287 11 V C -0.931 175.300 176.094 0.229 0.000 1.020 11 V CA -0.627 61.795 62.300 0.204 0.000 0.850 11 V CB 1.410 33.282 31.823 0.081 0.000 0.987 11 V HN 0.882 nan 8.190 nan 0.000 0.436 12 D N 4.510 125.067 120.400 0.261 0.000 2.392 12 D HA 0.309 4.950 4.640 0.001 0.000 0.228 12 D C -0.768 175.773 176.300 0.402 0.000 1.074 12 D CA -0.391 53.781 54.000 0.287 0.000 0.838 12 D CB 1.651 42.589 40.800 0.230 0.000 1.067 12 D HN 0.370 nan 8.370 nan 0.000 0.511 13 L N 6.987 128.433 121.223 0.373 0.000 2.270 13 L HA 0.328 4.669 4.340 0.001 0.000 0.286 13 L C -1.096 176.044 176.870 0.451 0.000 1.059 13 L CA -0.509 54.570 54.840 0.400 0.000 0.839 13 L CB -0.260 42.007 42.059 0.346 0.000 1.221 13 L HN 0.323 nan 8.230 nan 0.000 0.431 14 Y N 3.095 123.466 120.300 0.118 0.000 2.654 14 Y HA 1.037 5.588 4.550 0.001 0.000 0.328 14 Y C 0.463 176.024 175.900 -0.565 0.000 1.174 14 Y CA -0.531 57.400 58.100 -0.281 0.000 1.293 14 Y CB 1.087 39.428 38.460 -0.198 0.000 1.464 14 Y HN 0.688 nan 8.280 nan 0.000 0.559 15 G N 0.193 108.474 108.800 -0.864 0.000 2.341 15 G HA2 0.457 4.417 3.960 0.001 0.000 0.293 15 G HA3 0.457 4.417 3.960 0.001 0.000 0.293 15 G C -2.194 172.428 174.900 -0.463 0.000 1.298 15 G CA -0.798 43.942 45.100 -0.600 0.000 0.868 15 G HN 1.131 nan 8.290 nan 0.000 0.540 16 K N -1.904 118.434 120.400 -0.104 0.000 2.639 16 K HA 0.721 5.042 4.320 0.001 0.000 0.279 16 K C -1.103 175.538 176.600 0.069 0.000 0.976 16 K CA -0.536 55.764 56.287 0.022 0.000 0.861 16 K CB 1.539 34.014 32.500 -0.042 0.000 1.436 16 K HN 1.853 nan 8.250 nan 0.000 0.400 17 A N 1.828 124.728 122.820 0.134 0.000 2.267 17 A HA 0.564 4.885 4.320 0.001 0.000 0.315 17 A C -0.889 176.666 177.584 -0.048 0.000 1.297 17 A CA -0.739 51.322 52.037 0.041 0.000 0.865 17 A CB 0.928 19.988 19.000 0.101 0.000 1.165 17 A HN 0.377 nan 8.150 nan 0.000 0.513 18 V N 3.137 122.900 119.914 -0.252 0.000 2.293 18 V HA 0.477 4.598 4.120 0.001 0.000 0.275 18 V C 0.977 176.966 176.094 -0.175 0.000 1.021 18 V CA -0.304 61.830 62.300 -0.277 0.000 0.815 18 V CB 1.169 32.624 31.823 -0.614 0.000 1.025 18 V HN 1.019 nan 8.190 nan 0.000 0.448 19 G N 4.745 113.505 108.800 -0.067 0.000 2.354 19 G HA2 0.485 4.446 3.960 0.001 0.000 0.266 19 G HA3 0.485 4.446 3.960 0.001 0.000 0.266 19 G C -0.977 173.921 174.900 -0.003 0.000 1.242 19 G CA 0.033 45.120 45.100 -0.021 0.000 0.923 19 G HN 0.495 nan 8.290 nan 0.000 0.476 20 L N 1.973 123.223 121.223 0.046 0.000 2.434 20 L HA 0.756 5.096 4.340 0.001 0.000 0.260 20 L C -1.058 175.885 176.870 0.121 0.000 0.983 20 L CA -1.108 53.791 54.840 0.099 0.000 0.820 20 L CB 2.472 44.635 42.059 0.173 0.000 1.361 20 L HN 0.694 nan 8.230 nan 0.000 0.410 21 H N 2.154 121.262 119.070 0.064 0.000 2.954 21 H HA 0.619 5.176 4.556 0.001 0.000 0.361 21 H C -1.773 173.612 175.328 0.095 0.000 1.122 21 H CA -0.364 55.652 56.048 -0.054 0.000 1.217 21 H CB 1.343 30.977 29.762 -0.214 0.000 1.776 21 H HN 0.467 nan 8.280 nan 0.000 0.533 22 Y N 3.725 123.707 120.300 -0.530 0.000 2.360 22 Y HA 0.359 4.910 4.550 0.001 0.000 0.337 22 Y C -0.861 174.825 175.900 -0.356 0.000 1.039 22 Y CA -1.115 56.852 58.100 -0.222 0.000 1.109 22 Y CB 0.835 39.239 38.460 -0.093 0.000 1.201 22 Y HN 0.500 nan 8.280 nan 0.000 0.458 23 F N 1.694 121.828 119.950 0.307 0.000 2.445 23 F HA 0.588 5.116 4.527 0.001 0.000 0.348 23 F C -0.008 175.897 175.800 0.174 0.000 1.125 23 F CA -0.311 57.835 58.000 0.242 0.000 0.983 23 F CB 1.539 40.662 39.000 0.204 0.000 1.198 23 F HN 0.255 nan 8.300 nan 0.000 0.436 24 S N 1.695 117.570 115.700 0.292 0.000 2.579 24 S HA 0.460 4.931 4.470 0.001 0.000 0.272 24 S C -0.993 173.708 174.600 0.168 0.000 1.141 24 S CA -1.374 56.949 58.200 0.204 0.000 0.843 24 S CB 2.187 65.476 63.200 0.149 0.000 1.122 24 S HN 0.549 nan 8.310 nan 0.000 0.468 25 K N 0.688 121.168 120.400 0.133 0.000 2.202 25 K HA 0.648 4.968 4.320 0.001 0.000 0.264 25 K C 0.787 177.439 176.600 0.087 0.000 1.010 25 K CA -0.053 56.298 56.287 0.108 0.000 0.940 25 K CB -0.130 32.424 32.500 0.090 0.000 0.983 25 K HN 0.992 nan 8.250 nan 0.000 0.475 26 G N 1.603 110.449 108.800 0.076 0.000 2.645 26 G HA2 -0.348 3.613 3.960 0.001 0.000 0.246 26 G HA3 -0.348 3.613 3.960 0.001 0.000 0.246 26 G C 0.219 175.153 174.900 0.057 0.000 1.322 26 G CA 0.212 45.348 45.100 0.060 0.000 0.898 26 G HN 0.812 nan 8.290 nan 0.000 0.573 27 N N 1.984 120.709 118.700 0.042 0.000 2.609 27 N HA 0.138 4.879 4.740 0.001 0.000 0.190 27 N C 2.025 177.552 175.510 0.028 0.000 1.157 27 N CA 2.025 55.094 53.050 0.032 0.000 0.918 27 N CB -0.837 37.663 38.487 0.021 0.000 0.978 27 N HN 2.147 nan 8.380 nan 0.000 0.448 28 G N 0.661 109.485 108.800 0.041 0.000 2.153 28 G HA2 -0.330 3.631 3.960 0.001 0.000 0.252 28 G HA3 -0.330 3.631 3.960 0.001 0.000 0.252 28 G C 0.603 175.514 174.900 0.019 0.000 0.994 28 G CA 0.608 45.733 45.100 0.042 0.000 0.698 28 G HN 0.583 nan 8.290 nan 0.000 0.521 29 E N -0.272 119.935 120.200 0.012 0.000 2.318 29 E HA 0.041 4.392 4.350 0.001 0.000 0.193 29 E C 1.827 178.423 176.600 -0.007 0.000 0.998 29 E CA 0.611 57.008 56.400 -0.005 0.000 0.859 29 E CB -0.153 29.544 29.700 -0.004 0.000 0.812 29 E HN 0.569 nan 8.360 nan 0.000 0.492 30 N N 0.596 119.302 118.700 0.011 0.000 2.236 30 N HA -0.014 4.727 4.740 0.001 0.000 0.196 30 N C 0.131 175.655 175.510 0.023 0.000 1.114 30 N CA 0.106 53.164 53.050 0.014 0.000 0.859 30 N CB 0.514 39.019 38.487 0.029 0.000 0.982 30 N HN 0.068 nan 8.380 nan 0.000 0.493 31 S N -0.809 114.906 115.700 0.026 0.000 2.686 31 S HA 0.045 4.516 4.470 0.001 0.000 0.270 31 S C 1.029 175.643 174.600 0.023 0.000 1.194 31 S CA -0.666 57.560 58.200 0.042 0.000 0.990 31 S CB 0.529 63.765 63.200 0.060 0.000 1.029 31 S HN 0.274 nan 8.310 nan 0.000 0.560 32 Y N 0.789 121.022 120.300 -0.111 0.000 2.184 32 Y HA 0.224 4.775 4.550 0.001 0.000 0.290 32 Y C 2.014 177.795 175.900 -0.198 0.000 1.129 32 Y CA 1.832 59.822 58.100 -0.183 0.000 1.144 32 Y CB -0.803 37.467 38.460 -0.317 0.000 0.995 32 Y HN 0.735 nan 8.280 nan 0.000 0.513 33 G N -1.039 107.590 108.800 -0.285 0.000 3.079 33 G HA2 0.450 4.410 3.960 0.001 0.000 0.233 33 G HA3 0.450 4.410 3.960 0.001 0.000 0.233 33 G C 0.443 175.435 174.900 0.153 0.000 1.062 33 G CA 0.320 45.278 45.100 -0.238 0.000 0.809 33 G HN 0.912 nan 8.290 nan 0.000 0.535 34 G N -0.147 108.714 108.800 0.101 0.000 2.526 34 G HA2 -0.075 3.886 3.960 0.001 0.000 0.250 34 G HA3 -0.075 3.886 3.960 0.001 0.000 0.250 34 G C -1.074 173.929 174.900 0.173 0.000 1.289 34 G CA -0.152 45.016 45.100 0.114 0.000 0.947 34 G HN 0.757 nan 8.290 nan 0.000 0.517 35 N N 0.207 118.949 118.700 0.071 0.000 2.493 35 N HA 0.610 5.351 4.740 0.001 0.000 0.279 35 N C -0.072 175.352 175.510 -0.144 0.000 1.082 35 N CA 0.892 53.952 53.050 0.017 0.000 0.963 35 N CB 1.632 40.149 38.487 0.051 0.000 1.627 35 N HN 2.564 nan 8.380 nan 0.000 0.499 36 G N 2.034 110.593 108.800 -0.401 0.000 2.353 36 G HA2 -0.116 3.844 3.960 0.001 0.000 0.615 36 G HA3 -0.116 3.844 3.960 0.001 0.000 0.615 36 G C -1.325 173.071 174.900 -0.840 0.000 1.280 36 G CA -0.790 43.952 45.100 -0.597 0.000 1.000 36 G HN 0.642 nan 8.290 nan 0.000 0.516 37 D N -0.047 120.063 120.400 -0.484 0.000 2.533 37 D HA 0.349 4.990 4.640 0.001 0.000 0.236 37 D C 1.251 177.386 176.300 -0.276 0.000 1.137 37 D CA 0.393 54.241 54.000 -0.252 0.000 0.867 37 D CB 0.353 41.123 40.800 -0.051 0.000 1.170 37 D HN 0.329 nan 8.370 nan 0.000 0.474 38 M N 2.414 121.878 119.600 -0.227 0.000 2.625 38 M HA 0.072 4.553 4.480 0.001 0.000 0.396 38 M C -0.148 176.165 176.300 0.021 0.000 1.174 38 M CA -0.305 54.857 55.300 -0.230 0.000 0.898 38 M CB -0.229 32.044 32.600 -0.546 0.000 1.450 38 M HN 0.210 nan 8.290 nan 0.000 0.522 39 T N 2.557 117.137 114.554 0.043 0.000 2.946 39 T HA 0.218 4.569 4.350 0.001 0.000 0.311 39 T C -0.408 174.407 174.700 0.191 0.000 1.063 39 T CA 0.694 62.847 62.100 0.088 0.000 1.139 39 T CB 0.067 68.959 68.868 0.039 0.000 0.994 39 T HN 0.432 nan 8.240 nan 0.000 0.547 40 Y N -0.788 119.527 120.300 0.026 0.000 2.713 40 Y HA 0.716 5.266 4.550 0.001 0.000 0.335 40 Y C -1.139 174.811 175.900 0.083 0.000 1.222 40 Y CA -1.782 56.346 58.100 0.047 0.000 1.061 40 Y CB 0.695 39.165 38.460 0.015 0.000 1.314 40 Y HN 0.783 nan 8.280 nan 0.000 0.453 41 A N 2.007 124.941 122.820 0.190 0.000 2.479 41 A HA 0.970 5.291 4.320 0.001 0.000 0.296 41 A C -1.266 176.489 177.584 0.286 0.000 1.121 41 A CA -1.201 50.908 52.037 0.120 0.000 0.743 41 A CB 1.898 20.982 19.000 0.140 0.000 1.323 41 A HN 0.668 nan 8.150 nan 0.000 0.415 42 R N -0.467 120.142 120.500 0.183 0.000 2.807 42 R HA 0.794 5.135 4.340 0.001 0.000 0.276 42 R C -1.882 174.465 176.300 0.079 0.000 0.979 42 R CA -0.705 55.479 56.100 0.140 0.000 0.928 42 R CB 1.701 32.040 30.300 0.066 0.000 1.191 42 R HN 0.668 nan 8.270 nan 0.000 0.471 43 L N -0.642 120.574 121.223 -0.012 0.000 2.465 43 L HA 0.813 5.154 4.340 0.001 0.000 0.257 43 L C -0.740 175.838 176.870 -0.487 0.000 0.988 43 L CA -0.040 54.735 54.840 -0.108 0.000 0.827 43 L CB 2.487 44.682 42.059 0.228 0.000 1.397 43 L HN 0.800 nan 8.230 nan 0.000 0.410 44 G N 1.783 110.228 108.800 -0.591 0.000 2.349 44 G HA2 0.551 4.512 3.960 0.001 0.000 0.294 44 G HA3 0.551 4.512 3.960 0.001 0.000 0.294 44 G C -2.153 172.555 174.900 -0.319 0.000 1.380 44 G CA -0.107 44.581 45.100 -0.688 0.000 0.811 44 G HN 1.081 nan 8.290 nan 0.000 0.519 45 F N -0.799 119.218 119.950 0.113 0.000 2.588 45 F HA 0.780 5.308 4.527 0.001 0.000 0.314 45 F C -0.822 175.186 175.800 0.346 0.000 1.134 45 F CA -1.726 56.450 58.000 0.293 0.000 0.961 45 F CB 1.544 40.683 39.000 0.232 0.000 1.239 45 F HN 0.383 nan 8.300 nan 0.000 0.448 46 K N 3.025 123.768 120.400 0.572 0.000 2.263 46 K HA 0.642 4.963 4.320 0.001 0.000 0.272 46 K C -0.039 176.791 176.600 0.384 0.000 1.033 46 K CA -0.732 55.775 56.287 0.367 0.000 0.884 46 K CB 1.832 34.439 32.500 0.177 0.000 1.107 46 K HN 0.984 nan 8.250 nan 0.000 0.460 47 G N 2.297 111.338 108.800 0.400 0.000 2.372 47 G HA2 0.316 4.276 3.960 0.001 0.000 0.323 47 G HA3 0.316 4.276 3.960 0.001 0.000 0.323 47 G C -1.167 173.888 174.900 0.259 0.000 1.152 47 G CA -0.309 44.960 45.100 0.283 0.000 0.906 47 G HN 0.624 nan 8.290 nan 0.000 0.460 48 E N 0.797 121.123 120.200 0.209 0.000 2.274 48 E HA 0.485 4.836 4.350 0.001 0.000 0.269 48 E C -1.435 175.266 176.600 0.168 0.000 0.891 48 E CA -0.610 55.915 56.400 0.208 0.000 0.784 48 E CB 2.140 31.941 29.700 0.168 0.000 1.225 48 E HN 0.393 nan 8.360 nan 0.000 0.412 49 T N 3.327 117.982 114.554 0.168 0.000 2.848 49 T HA 0.267 4.617 4.350 0.001 0.000 0.285 49 T C -1.041 173.737 174.700 0.130 0.000 0.995 49 T CA -0.542 61.638 62.100 0.134 0.000 0.970 49 T CB 1.280 70.216 68.868 0.113 0.000 0.976 49 T HN 0.449 nan 8.240 nan 0.000 0.441 50 Q N 5.013 124.878 119.800 0.109 0.000 2.389 50 Q HA 0.316 4.656 4.340 0.001 0.000 0.244 50 Q C 1.102 177.156 176.000 0.090 0.000 1.056 50 Q CA -0.291 55.574 55.803 0.102 0.000 0.908 50 Q CB 0.997 29.787 28.738 0.086 0.000 1.273 50 Q HN 0.734 nan 8.270 nan 0.000 0.471 51 I N 1.462 122.089 120.570 0.095 0.000 2.493 51 I HA -0.257 3.914 4.170 0.001 0.000 0.254 51 I C 0.686 176.846 176.117 0.071 0.000 1.160 51 I CA 1.013 62.358 61.300 0.075 0.000 1.445 51 I CB -0.287 37.753 38.000 0.067 0.000 1.086 51 I HN 0.691 nan 8.210 nan 0.000 0.433 52 N N -2.831 115.922 118.700 0.088 0.000 3.505 52 N HA 0.053 4.794 4.740 0.001 0.000 0.349 52 N C 0.242 175.811 175.510 0.097 0.000 1.491 52 N CA -0.126 52.975 53.050 0.085 0.000 0.859 52 N CB 0.207 38.744 38.487 0.084 0.000 2.068 52 N HN -0.319 nan 8.380 nan 0.000 0.500 53 S N -0.908 114.849 115.700 0.096 0.000 2.382 53 S HA -0.043 4.428 4.470 0.001 0.000 0.228 53 S C 0.187 174.852 174.600 0.107 0.000 1.027 53 S CA 1.540 59.793 58.200 0.088 0.000 0.991 53 S CB -0.506 62.739 63.200 0.075 0.000 0.823 53 S HN 0.569 nan 8.310 nan 0.000 0.469 54 D N -0.377 120.121 120.400 0.163 0.000 2.423 54 D HA 0.197 4.838 4.640 0.001 0.000 0.212 54 D C -0.065 176.425 176.300 0.317 0.000 1.060 54 D CA 0.043 54.163 54.000 0.199 0.000 0.872 54 D CB 0.126 41.058 40.800 0.219 0.000 1.012 54 D HN 0.204 nan 8.370 nan 0.000 0.503 55 L N 1.299 122.695 121.223 0.288 0.000 2.275 55 L HA 0.336 4.677 4.340 0.001 0.000 0.288 55 L C -0.531 176.453 176.870 0.189 0.000 1.046 55 L CA 0.212 55.204 54.840 0.253 0.000 0.805 55 L CB 1.729 43.866 42.059 0.131 0.000 1.193 55 L HN -0.293 nan 8.230 nan 0.000 0.426 56 T N 3.819 118.504 114.554 0.217 0.000 2.841 56 T HA 0.669 5.020 4.350 0.001 0.000 0.285 56 T C -0.036 174.833 174.700 0.282 0.000 0.991 56 T CA -0.536 61.698 62.100 0.223 0.000 0.966 56 T CB 1.402 70.399 68.868 0.215 0.000 0.962 56 T HN 0.761 nan 8.240 nan 0.000 0.438 57 G N 2.387 111.324 108.800 0.228 0.000 2.371 57 G HA2 0.680 4.640 3.960 0.001 0.000 0.326 57 G HA3 0.680 4.640 3.960 0.001 0.000 0.326 57 G C -1.304 173.764 174.900 0.279 0.000 1.127 57 G CA -0.651 44.560 45.100 0.186 0.000 0.885 57 G HN 0.721 nan 8.290 nan 0.000 0.477 58 Y N -0.718 119.670 120.300 0.147 0.000 2.597 58 Y HA 0.823 5.374 4.550 0.001 0.000 0.340 58 Y C -0.012 175.985 175.900 0.162 0.000 1.097 58 Y CA -1.402 56.790 58.100 0.153 0.000 1.037 58 Y CB 1.509 40.065 38.460 0.160 0.000 1.305 58 Y HN 0.856 nan 8.280 nan 0.000 0.463 59 G N 0.921 109.879 108.800 0.265 0.000 2.696 59 G HA2 0.555 4.516 3.960 0.001 0.000 0.295 59 G HA3 0.555 4.516 3.960 0.001 0.000 0.295 59 G C -2.433 172.536 174.900 0.114 0.000 1.398 59 G CA -0.980 44.206 45.100 0.144 0.000 0.920 59 G HN 0.852 nan 8.290 nan 0.000 0.492 60 Q N -0.508 119.130 119.800 -0.271 0.000 2.391 60 Q HA 0.558 4.899 4.340 0.001 0.000 0.279 60 Q C -2.339 173.325 176.000 -0.560 0.000 1.028 60 Q CA -0.954 54.585 55.803 -0.439 0.000 0.836 60 Q CB 2.975 31.404 28.738 -0.515 0.000 1.414 60 Q HN 0.671 nan 8.270 nan 0.000 0.397 61 W N 3.147 123.883 121.300 -0.939 0.000 3.259 61 W HA 0.514 5.174 4.660 0.001 0.000 0.331 61 W C -1.967 174.285 176.519 -0.445 0.000 1.144 61 W CA -0.260 56.670 57.345 -0.693 0.000 1.227 61 W CB 1.516 30.486 29.460 -0.816 0.000 1.371 61 W HN 0.660 nan 8.180 nan 0.000 0.491 62 E N 5.525 125.126 120.200 -0.998 0.000 2.274 62 E HA 0.274 4.625 4.350 0.001 0.000 0.269 62 E C -2.194 173.839 176.600 -0.945 0.000 0.891 62 E CA -0.728 55.145 56.400 -0.878 0.000 0.784 62 E CB 1.772 31.283 29.700 -0.314 0.000 1.225 62 E HN 0.515 nan 8.360 nan 0.000 0.412 63 Y N 3.199 122.826 120.300 -1.123 0.000 2.549 63 Y HA 0.476 5.026 4.550 0.001 0.000 0.339 63 Y C -0.891 174.695 175.900 -0.523 0.000 1.053 63 Y CA -0.847 56.761 58.100 -0.820 0.000 1.105 63 Y CB 1.802 39.750 38.460 -0.852 0.000 1.258 63 Y HN 0.599 nan 8.280 nan 0.000 0.478 64 N N 2.963 121.147 118.700 -0.859 0.000 2.531 64 N HA 0.329 5.070 4.740 0.001 0.000 0.268 64 N C -2.206 173.050 175.510 -0.423 0.000 1.023 64 N CA -0.342 52.440 53.050 -0.446 0.000 0.896 64 N CB 0.356 38.601 38.487 -0.403 0.000 1.233 64 N HN 0.372 nan 8.380 nan 0.000 0.512 65 F N 1.910 121.939 119.950 0.132 0.000 2.391 65 F HA 0.356 4.884 4.527 0.001 0.000 0.359 65 F C 0.781 176.661 175.800 0.132 0.000 1.122 65 F CA -0.681 57.425 58.000 0.175 0.000 1.120 65 F CB 1.095 40.215 39.000 0.200 0.000 1.142 65 F HN 0.222 nan 8.300 nan 0.000 0.483 66 Q N 1.752 121.682 119.800 0.216 0.000 2.373 66 Q HA 0.254 4.594 4.340 0.001 0.000 0.255 66 Q C 0.941 177.040 176.000 0.166 0.000 0.980 66 Q CA 0.172 56.069 55.803 0.158 0.000 0.882 66 Q CB 1.515 30.285 28.738 0.054 0.000 1.249 66 Q HN 0.952 nan 8.270 nan 0.000 0.438 67 G N 1.355 110.237 108.800 0.137 0.000 3.228 67 G HA2 -0.072 3.889 3.960 0.001 0.000 0.245 67 G HA3 -0.072 3.889 3.960 0.001 0.000 0.245 67 G C 0.490 175.422 174.900 0.053 0.000 1.051 67 G CA -0.193 44.962 45.100 0.093 0.000 0.809 67 G HN 0.594 nan 8.290 nan 0.000 0.531 68 N N 0.238 118.960 118.700 0.037 0.000 2.235 68 N HA 0.090 4.830 4.740 0.001 0.000 0.209 68 N C -0.186 175.324 175.510 -0.001 0.000 1.122 68 N CA -0.510 52.542 53.050 0.004 0.000 0.845 68 N CB -0.042 38.425 38.487 -0.034 0.000 1.004 68 N HN -0.033 nan 8.380 nan 0.000 0.499 69 N N 0.404 119.113 118.700 0.016 0.000 2.476 69 N HA 0.191 4.932 4.740 0.001 0.000 0.275 69 N C 0.256 175.776 175.510 0.017 0.000 1.190 69 N CA -0.385 52.673 53.050 0.013 0.000 0.977 69 N CB 1.457 39.958 38.487 0.023 0.000 1.200 69 N HN 0.316 nan 8.380 nan 0.000 0.515 70 S N -0.402 115.306 115.700 0.013 0.000 2.652 70 S HA 0.208 4.679 4.470 0.001 0.000 0.267 70 S C 0.489 175.101 174.600 0.019 0.000 1.201 70 S CA -0.335 57.873 58.200 0.013 0.000 0.996 70 S CB 0.593 63.798 63.200 0.008 0.000 1.054 70 S HN 0.528 nan 8.310 nan 0.000 0.561 71 E N -0.115 120.094 120.200 0.016 0.000 2.444 71 E HA 0.223 4.574 4.350 0.001 0.000 0.191 71 E C 1.035 177.645 176.600 0.016 0.000 1.041 71 E CA -0.067 56.344 56.400 0.018 0.000 0.883 71 E CB 0.181 29.889 29.700 0.014 0.000 1.024 71 E HN 0.698 nan 8.360 nan 0.000 0.470 72 G N 1.042 109.850 108.800 0.013 0.000 3.137 72 G HA2 0.238 4.199 3.960 0.001 0.000 0.163 72 G HA3 0.238 4.199 3.960 0.001 0.000 0.163 72 G C 1.145 176.052 174.900 0.012 0.000 1.602 72 G CA 0.302 45.408 45.100 0.010 0.000 1.067 72 G HN 0.170 nan 8.290 nan 0.000 0.568 73 A N 0.376 123.200 122.820 0.008 0.000 1.933 73 A HA -0.011 4.310 4.320 0.001 0.000 0.218 73 A C 1.749 179.338 177.584 0.009 0.000 1.175 73 A CA 2.241 54.283 52.037 0.007 0.000 0.628 73 A CB -0.487 18.515 19.000 0.003 0.000 0.814 73 A HN 0.545 nan 8.150 nan 0.000 0.444 74 D N -0.221 120.183 120.400 0.007 0.000 2.370 74 D HA 0.349 4.990 4.640 0.001 0.000 0.230 74 D C 1.265 177.575 176.300 0.015 0.000 1.143 74 D CA 0.617 54.620 54.000 0.006 0.000 0.834 74 D CB -0.294 40.504 40.800 -0.002 0.000 0.944 74 D HN 0.306 nan 8.370 nan 0.000 0.504 75 A N 0.543 123.378 122.820 0.025 0.000 2.032 75 A HA -0.233 4.088 4.320 0.001 0.000 0.221 75 A C 2.084 179.703 177.584 0.057 0.000 1.165 75 A CA 1.234 53.297 52.037 0.042 0.000 0.645 75 A CB -0.216 18.812 19.000 0.046 0.000 0.807 75 A HN 0.128 nan 8.150 nan 0.000 0.453 76 Q N -0.487 119.340 119.800 0.045 0.000 2.402 76 Q HA 0.034 4.375 4.340 0.001 0.000 0.206 76 Q C 0.200 176.212 176.000 0.021 0.000 0.919 76 Q CA 0.414 56.248 55.803 0.051 0.000 0.923 76 Q CB -0.642 28.122 28.738 0.044 0.000 1.048 76 Q HN 0.520 nan 8.270 nan 0.000 0.515 77 T N 1.294 115.850 114.554 0.003 0.000 2.704 77 T HA 0.198 4.549 4.350 0.001 0.000 0.271 77 T C 1.138 175.814 174.700 -0.040 0.000 1.000 77 T CA 1.214 63.299 62.100 -0.024 0.000 1.216 77 T CB -0.019 68.832 68.868 -0.027 0.000 0.961 77 T HN 0.586 nan 8.240 nan 0.000 0.515 78 G N 4.071 112.828 108.800 -0.072 0.000 2.259 78 G HA2 -0.233 3.728 3.960 0.001 0.000 0.217 78 G HA3 -0.233 3.728 3.960 0.001 0.000 0.217 78 G C 0.168 174.970 174.900 -0.164 0.000 1.001 78 G CA -0.657 44.376 45.100 -0.112 0.000 0.627 78 G HN 0.623 nan 8.290 nan 0.000 0.501 79 N N 2.009 120.629 118.700 -0.134 0.000 2.492 79 N HA 0.524 5.265 4.740 0.001 0.000 0.260 79 N C 0.263 175.536 175.510 -0.396 0.000 1.215 79 N CA 0.993 53.890 53.050 -0.254 0.000 0.923 79 N CB 0.842 39.314 38.487 -0.025 0.000 1.092 79 N HN 0.939 nan 8.380 nan 0.000 0.448 80 K N -1.642 118.242 120.400 -0.859 0.000 2.703 80 K HA 0.244 4.565 4.320 0.001 0.000 0.285 80 K C -1.578 174.405 176.600 -1.029 0.000 1.014 80 K CA -0.808 55.061 56.287 -0.697 0.000 0.858 80 K CB 0.186 32.445 32.500 -0.402 0.000 1.467 80 K HN 0.225 nan 8.250 nan 0.000 0.383 81 T N 2.272 116.551 114.554 -0.459 0.000 2.749 81 T HA 0.233 4.583 4.350 0.001 0.000 0.295 81 T C 0.937 175.463 174.700 -0.290 0.000 0.936 81 T CA -0.416 61.530 62.100 -0.257 0.000 1.060 81 T CB 0.911 69.856 68.868 0.129 0.000 0.904 81 T HN 0.493 nan 8.240 nan 0.000 0.500 82 R N 2.162 122.448 120.500 -0.355 0.000 2.090 82 R HA 0.305 4.646 4.340 0.001 0.000 0.219 82 R C 0.183 176.351 176.300 -0.220 0.000 1.100 82 R CA 0.656 56.579 56.100 -0.296 0.000 0.991 82 R CB 0.154 30.279 30.300 -0.292 0.000 0.893 82 R HN 0.444 nan 8.270 nan 0.000 0.443 83 L N -0.734 120.374 121.223 -0.193 0.000 2.388 83 L HA 0.702 5.042 4.340 0.001 0.000 0.264 83 L C -1.322 175.522 176.870 -0.044 0.000 0.998 83 L CA -1.056 53.750 54.840 -0.057 0.000 0.817 83 L CB 2.471 44.542 42.059 0.021 0.000 1.338 83 L HN -0.015 nan 8.230 nan 0.000 0.414 84 A N 3.126 125.986 122.820 0.066 0.000 2.475 84 A HA 0.656 4.977 4.320 0.001 0.000 0.300 84 A C -1.259 176.394 177.584 0.116 0.000 1.089 84 A CA -0.400 51.669 52.037 0.053 0.000 0.948 84 A CB 0.239 19.343 19.000 0.173 0.000 1.508 84 A HN 0.627 nan 8.150 nan 0.000 0.385 85 F N -0.460 119.516 119.950 0.043 0.000 2.741 85 F HA 0.963 5.491 4.527 0.001 0.000 0.313 85 F C -0.342 175.485 175.800 0.044 0.000 1.153 85 F CA -0.780 57.229 58.000 0.016 0.000 0.931 85 F CB 1.006 39.994 39.000 -0.020 0.000 1.335 85 F HN 1.149 nan 8.300 nan 0.000 0.460 86 A N 0.190 123.173 122.820 0.272 0.000 2.539 86 A HA 1.003 5.324 4.320 0.001 0.000 0.296 86 A C -0.665 176.865 177.584 -0.089 0.000 1.073 86 A CA -0.311 51.760 52.037 0.055 0.000 0.700 86 A CB 1.429 20.451 19.000 0.036 0.000 1.296 86 A HN 2.115 nan 8.150 nan 0.000 0.405 87 G N -0.763 107.694 108.800 -0.573 0.000 2.548 87 G HA2 0.607 4.567 3.960 0.001 0.000 0.301 87 G HA3 0.607 4.567 3.960 0.001 0.000 0.301 87 G C -2.026 172.531 174.900 -0.572 0.000 1.349 87 G CA -0.600 44.164 45.100 -0.561 0.000 0.792 87 G HN 0.917 nan 8.290 nan 0.000 0.481 88 L N -0.015 121.226 121.223 0.029 0.000 2.408 88 L HA 0.558 4.899 4.340 0.001 0.000 0.268 88 L C -0.485 176.663 176.870 0.464 0.000 0.986 88 L CA -0.859 54.140 54.840 0.265 0.000 0.820 88 L CB 2.623 44.799 42.059 0.194 0.000 1.303 88 L HN 0.394 nan 8.230 nan 0.000 0.411 89 K N 2.091 122.761 120.400 0.449 0.000 2.182 89 K HA 0.540 4.861 4.320 0.001 0.000 0.262 89 K C -1.589 175.219 176.600 0.347 0.000 0.957 89 K CA -0.757 55.727 56.287 0.328 0.000 0.842 89 K CB 2.111 34.736 32.500 0.208 0.000 1.099 89 K HN 0.302 nan 8.250 nan 0.000 0.438 90 Y N 2.348 122.736 120.300 0.147 0.000 2.327 90 Y HA 0.391 4.942 4.550 0.001 0.000 0.325 90 Y C 0.428 176.394 175.900 0.110 0.000 0.999 90 Y CA -0.443 57.733 58.100 0.126 0.000 1.195 90 Y CB 0.513 39.053 38.460 0.133 0.000 1.132 90 Y HN 0.948 nan 8.280 nan 0.000 0.455 91 A N 3.869 126.574 122.820 -0.192 0.000 5.273 91 A HA -0.350 3.970 4.320 0.001 0.000 0.350 91 A C 0.950 178.457 177.584 -0.128 0.000 1.652 91 A CA 2.381 54.255 52.037 -0.272 0.000 0.709 91 A CB -1.552 17.091 19.000 -0.596 0.000 1.486 91 A HN 0.726 nan 8.150 nan 0.000 0.411 92 D N -0.908 119.418 120.400 -0.122 0.000 2.501 92 D HA 0.381 5.022 4.640 0.001 0.000 0.224 92 D C 1.345 177.714 176.300 0.115 0.000 1.202 92 D CA 0.715 54.721 54.000 0.009 0.000 0.829 92 D CB 0.354 41.189 40.800 0.058 0.000 1.023 92 D HN 0.271 nan 8.370 nan 0.000 0.499 93 V N -0.196 119.767 119.914 0.081 0.000 2.649 93 V HA 0.272 4.393 4.120 0.001 0.000 0.248 93 V C 1.419 177.684 176.094 0.285 0.000 1.054 93 V CA 1.038 63.503 62.300 0.274 0.000 1.073 93 V CB -0.315 31.672 31.823 0.272 0.000 0.699 93 V HN 0.369 nan 8.190 nan 0.000 0.463 94 G N 0.236 109.119 108.800 0.140 0.000 2.353 94 G HA2 0.184 4.144 3.960 0.001 0.000 0.615 94 G HA3 0.184 4.144 3.960 0.001 0.000 0.615 94 G C -0.492 174.482 174.900 0.122 0.000 1.280 94 G CA -0.223 44.872 45.100 -0.009 0.000 1.000 94 G HN 0.925 nan 8.290 nan 0.000 0.516 95 S N -1.302 114.396 115.700 -0.004 0.000 2.599 95 S HA 0.899 5.370 4.470 0.001 0.000 0.294 95 S C -1.069 173.729 174.600 0.330 0.000 1.094 95 S CA -0.407 57.912 58.200 0.198 0.000 0.931 95 S CB 2.538 65.816 63.200 0.130 0.000 1.093 95 S HN 2.058 nan 8.310 nan 0.000 0.488 96 F N 1.480 121.584 119.950 0.257 0.000 2.588 96 F HA 0.624 5.152 4.527 0.001 0.000 0.314 96 F C -2.110 173.812 175.800 0.204 0.000 1.134 96 F CA -0.410 57.740 58.000 0.249 0.000 0.961 96 F CB 1.603 40.763 39.000 0.267 0.000 1.239 96 F HN 0.940 nan 8.300 nan 0.000 0.448 97 D N 3.435 123.452 120.400 -0.638 0.000 2.602 97 D HA 0.418 5.059 4.640 0.001 0.000 0.236 97 D C -2.061 173.922 176.300 -0.529 0.000 1.209 97 D CA -0.559 53.182 54.000 -0.432 0.000 0.831 97 D CB 1.989 42.747 40.800 -0.069 0.000 1.478 97 D HN 0.501 nan 8.370 nan 0.000 0.438 98 Y N 0.000 120.125 120.300 -0.292 0.000 2.524 98 Y HA 0.673 5.223 4.550 0.001 0.000 0.347 98 Y C 0.178 176.106 175.900 0.047 0.000 1.005 98 Y CA 0.565 58.577 58.100 -0.147 0.000 1.025 98 Y CB 1.939 40.365 38.460 -0.057 0.000 1.275 98 Y HN 1.026 nan 8.280 nan 0.000 0.460 99 G N 3.710 112.017 108.800 -0.821 0.000 2.260 99 G HA2 -0.001 3.960 3.960 0.001 0.000 0.250 99 G HA3 -0.001 3.960 3.960 0.001 0.000 0.250 99 G C -1.663 173.054 174.900 -0.306 0.000 1.340 99 G CA -1.025 43.807 45.100 -0.447 0.000 1.056 99 G HN 0.747 nan 8.290 nan 0.000 0.471 100 R N 1.138 121.594 120.500 -0.074 0.000 2.205 100 R HA 0.528 4.869 4.340 0.001 0.000 0.342 100 R C -0.466 175.854 176.300 0.033 0.000 1.058 100 R CA -0.354 55.707 56.100 -0.065 0.000 0.904 100 R CB -0.011 30.257 30.300 -0.053 0.000 1.089 100 R HN 0.554 nan 8.270 nan 0.000 0.471 101 N N 2.445 121.086 118.700 -0.099 0.000 2.831 101 N HA 0.212 4.953 4.740 0.001 0.000 0.276 101 N C -1.483 173.938 175.510 -0.150 0.000 1.416 101 N CA -0.723 52.255 53.050 -0.120 0.000 0.799 101 N CB 0.733 38.972 38.487 -0.413 0.000 1.554 101 N HN 0.274 nan 8.380 nan 0.000 0.541 102 Y N 0.006 120.219 120.300 -0.145 0.000 2.397 102 Y HA 0.329 4.880 4.550 0.001 0.000 0.335 102 Y C 1.567 177.447 175.900 -0.032 0.000 1.213 102 Y CA 0.265 58.292 58.100 -0.121 0.000 1.391 102 Y CB 0.494 38.881 38.460 -0.123 0.000 1.293 102 Y HN 0.448 nan 8.280 nan 0.000 0.557 103 G N 0.813 109.715 108.800 0.169 0.000 2.467 103 G HA2 0.315 4.276 3.960 0.001 0.000 0.257 103 G HA3 0.315 4.276 3.960 0.001 0.000 0.257 103 G C 0.904 175.977 174.900 0.289 0.000 1.227 103 G CA -0.291 44.956 45.100 0.245 0.000 0.835 103 G HN 0.757 nan 8.290 nan 0.000 0.556 104 V N 1.292 121.361 119.914 0.259 0.000 2.324 104 V HA -0.196 3.925 4.120 0.001 0.000 0.250 104 V C 2.613 178.790 176.094 0.138 0.000 1.060 104 V CA 1.819 64.208 62.300 0.148 0.000 1.042 104 V CB -1.113 30.743 31.823 0.055 0.000 0.650 104 V HN 0.404 nan 8.190 nan 0.000 0.450 105 V N -0.598 119.415 119.914 0.165 0.000 3.241 105 V HA -0.188 3.932 4.120 0.001 0.000 0.269 105 V C 2.250 178.431 176.094 0.144 0.000 1.151 105 V CA 1.957 64.333 62.300 0.127 0.000 1.158 105 V CB -1.363 30.541 31.823 0.135 0.000 0.764 105 V HN 0.703 nan 8.190 nan 0.000 0.508 106 Y N 1.199 121.554 120.300 0.091 0.000 2.457 106 Y HA -0.114 4.437 4.550 0.001 0.000 0.292 106 Y C 2.149 178.055 175.900 0.010 0.000 1.125 106 Y CA 1.022 59.170 58.100 0.080 0.000 1.254 106 Y CB -0.102 38.468 38.460 0.183 0.000 1.012 106 Y HN 0.325 nan 8.280 nan 0.000 0.555 107 D N 0.242 120.647 120.400 0.009 0.000 2.172 107 D HA -0.252 4.389 4.640 0.001 0.000 0.196 107 D C 2.101 178.243 176.300 -0.263 0.000 0.999 107 D CA 1.563 55.506 54.000 -0.095 0.000 0.856 107 D CB -0.305 40.478 40.800 -0.028 0.000 0.934 107 D HN 0.517 nan 8.370 nan 0.000 0.453 108 A N 0.403 123.066 122.820 -0.262 0.000 1.844 108 A HA 0.026 4.346 4.320 0.001 0.000 0.212 108 A C 2.375 179.726 177.584 -0.388 0.000 1.221 108 A CA 0.316 52.117 52.037 -0.394 0.000 0.607 108 A CB -0.805 18.076 19.000 -0.198 0.000 0.878 108 A HN 0.158 nan 8.150 nan 0.000 0.451 109 L N 0.147 121.205 121.223 -0.276 0.000 2.189 109 L HA -0.194 4.147 4.340 0.001 0.000 0.214 109 L C 2.663 179.315 176.870 -0.362 0.000 1.097 109 L CA 0.915 55.614 54.840 -0.234 0.000 0.764 109 L CB -0.862 41.134 42.059 -0.105 0.000 0.900 109 L HN 0.533 nan 8.230 nan 0.000 0.436 110 G N -0.904 107.459 108.800 -0.727 0.000 2.475 110 G HA2 -0.312 3.649 3.960 0.001 0.000 0.220 110 G HA3 -0.312 3.649 3.960 0.001 0.000 0.220 110 G C 1.266 176.140 174.900 -0.043 0.000 1.125 110 G CA 0.527 45.237 45.100 -0.650 0.000 0.755 110 G HN 0.236 nan 8.290 nan 0.000 0.565 111 Y N 1.767 121.982 120.300 -0.142 0.000 2.114 111 Y HA -0.176 4.375 4.550 0.001 0.000 0.282 111 Y C 3.250 179.220 175.900 0.117 0.000 1.165 111 Y CA 1.521 59.639 58.100 0.030 0.000 1.148 111 Y CB -1.017 37.455 38.460 0.021 0.000 0.972 111 Y HN 0.358 nan 8.280 nan 0.000 0.504 112 T N -3.518 111.163 114.554 0.213 0.000 3.086 112 T HA 0.042 4.393 4.350 0.001 0.000 0.250 112 T C 0.676 175.433 174.700 0.096 0.000 1.074 112 T CA 0.302 62.502 62.100 0.166 0.000 0.988 112 T CB -0.147 68.797 68.868 0.126 0.000 0.988 112 T HN -0.030 nan 8.240 nan 0.000 0.530 113 D N 1.296 121.731 120.400 0.058 0.000 2.767 113 D HA 0.160 4.801 4.640 0.001 0.000 0.231 113 D C 0.760 177.068 176.300 0.012 0.000 1.105 113 D CA -0.061 53.974 54.000 0.059 0.000 1.024 113 D CB -0.173 40.691 40.800 0.106 0.000 1.123 113 D HN 0.270 nan 8.370 nan 0.000 0.470 114 M N 0.246 119.838 119.600 -0.013 0.000 2.279 114 M HA 0.132 4.612 4.480 0.001 0.000 0.299 114 M C 0.549 176.800 176.300 -0.082 0.000 0.970 114 M CA -0.116 55.121 55.300 -0.105 0.000 1.065 114 M CB 0.122 32.587 32.600 -0.224 0.000 1.669 114 M HN 0.074 nan 8.290 nan 0.000 0.582 115 L N 1.736 122.945 121.223 -0.023 0.000 2.492 115 L HA -0.033 4.308 4.340 0.001 0.000 0.280 115 L C -0.979 175.805 176.870 -0.143 0.000 1.240 115 L CA -0.825 53.995 54.840 -0.032 0.000 0.831 115 L CB -0.491 41.594 42.059 0.044 0.000 1.100 115 L HN -0.051 nan 8.230 nan 0.000 0.505 116 P HA -0.172 nan 4.420 nan 0.000 0.216 116 P C 0.841 177.706 177.300 -0.725 0.000 1.150 116 P CA 1.222 64.018 63.100 -0.507 0.000 0.837 116 P CB 0.380 31.818 31.700 -0.436 0.000 0.786 117 E N -2.900 116.995 120.200 -0.508 0.000 3.203 117 E HA 0.148 4.498 4.350 0.001 0.000 0.200 117 E C 0.785 177.126 176.600 -0.431 0.000 1.089 117 E CA 0.189 56.263 56.400 -0.544 0.000 1.430 117 E CB -0.397 28.855 29.700 -0.746 0.000 1.328 117 E HN -0.087 nan 8.360 nan 0.000 0.580 118 F N 0.754 120.707 119.950 0.005 0.000 2.415 118 F HA 0.660 5.188 4.527 0.001 0.000 0.220 118 F C 1.585 177.421 175.800 0.059 0.000 0.876 118 F CA 0.242 58.274 58.000 0.053 0.000 1.067 118 F CB -0.711 38.326 39.000 0.061 0.000 2.152 118 F HN 0.219 nan 8.300 nan 0.000 0.651 119 G N -0.933 108.090 108.800 0.371 0.000 2.796 119 G HA2 0.315 4.276 3.960 0.001 0.000 0.226 119 G HA3 0.315 4.276 3.960 0.001 0.000 0.226 119 G C 0.557 175.562 174.900 0.175 0.000 1.381 119 G CA -0.129 45.133 45.100 0.270 0.000 0.867 119 G HN 1.923 nan 8.290 nan 0.000 0.552 120 G N -1.167 107.701 108.800 0.113 0.000 2.305 120 G HA2 -0.160 3.801 3.960 0.001 0.000 0.287 120 G HA3 -0.160 3.801 3.960 0.001 0.000 0.287 120 G C 0.635 175.531 174.900 -0.007 0.000 1.036 120 G CA 1.342 46.484 45.100 0.070 0.000 0.887 120 G HN 1.322 nan 8.290 nan 0.000 0.505 121 D N -0.428 119.960 120.400 -0.019 0.000 2.178 121 D HA -0.011 4.630 4.640 0.001 0.000 0.201 121 D C 2.595 178.650 176.300 -0.408 0.000 0.980 121 D CA 1.872 55.801 54.000 -0.117 0.000 0.842 121 D CB -0.030 40.775 40.800 0.007 0.000 0.948 121 D HN 0.624 nan 8.370 nan 0.000 0.472 122 T N -2.475 111.909 114.554 -0.284 0.000 3.144 122 T HA 0.384 4.734 4.350 0.001 0.000 0.249 122 T C 0.888 175.453 174.700 -0.224 0.000 1.089 122 T CA -0.242 61.681 62.100 -0.294 0.000 0.989 122 T CB 0.202 69.025 68.868 -0.074 0.000 0.992 122 T HN 0.052 nan 8.240 nan 0.000 0.540 123 A N 1.265 123.951 122.820 -0.224 0.000 3.175 123 A HA 0.579 4.900 4.320 0.001 0.000 0.289 123 A C -0.499 177.029 177.584 -0.094 0.000 1.429 123 A CA -0.909 51.126 52.037 -0.005 0.000 1.155 123 A CB -0.808 18.320 19.000 0.213 0.000 1.169 123 A HN 0.552 nan 8.150 nan 0.000 0.574 124 Y N 0.415 120.731 120.300 0.026 0.000 2.426 124 Y HA 0.239 4.790 4.550 0.001 0.000 0.344 124 Y C 1.272 177.129 175.900 -0.072 0.000 1.256 124 Y CA 0.421 58.506 58.100 -0.025 0.000 1.451 124 Y CB 0.648 39.097 38.460 -0.019 0.000 1.342 124 Y HN 0.424 nan 8.280 nan 0.000 0.600 125 S N 1.400 117.128 115.700 0.046 0.000 2.601 125 S HA 0.053 4.524 4.470 0.001 0.000 0.271 125 S C -0.168 174.381 174.600 -0.084 0.000 1.305 125 S CA -0.683 57.469 58.200 -0.079 0.000 1.022 125 S CB 0.301 63.424 63.200 -0.130 0.000 0.940 125 S HN 0.770 nan 8.310 nan 0.000 0.525 126 D N 0.985 121.298 120.400 -0.146 0.000 2.737 126 D HA -0.169 4.472 4.640 0.001 0.000 0.233 126 D C -0.478 175.694 176.300 -0.214 0.000 1.155 126 D CA 0.934 54.823 54.000 -0.185 0.000 0.667 126 D CB -0.769 39.929 40.800 -0.169 0.000 1.060 126 D HN 0.587 nan 8.370 nan 0.000 0.427 127 D N -0.993 119.320 120.400 -0.145 0.000 3.018 127 D HA 0.279 4.920 4.640 0.001 0.000 0.331 127 D C 0.769 177.055 176.300 -0.024 0.000 1.334 127 D CA -0.606 53.330 54.000 -0.107 0.000 0.900 127 D CB -0.137 40.719 40.800 0.092 0.000 1.059 127 D HN 0.000 nan 8.370 nan 0.000 0.498 128 F N -0.644 119.199 119.950 -0.179 0.000 2.306 128 F HA -0.388 4.140 4.527 0.001 0.000 0.519 128 F C 1.106 176.643 175.800 -0.439 0.000 0.600 128 F CA 1.171 58.929 58.000 -0.403 0.000 0.893 128 F CB -1.371 37.442 39.000 -0.311 0.000 3.425 128 F HN 0.135 nan 8.300 nan 0.000 0.200 129 F N -0.059 120.031 119.950 0.233 0.000 2.721 129 F HA 0.280 4.808 4.527 0.001 0.000 0.301 129 F C 1.661 177.536 175.800 0.125 0.000 1.096 129 F CA 0.654 58.727 58.000 0.121 0.000 1.308 129 F CB -0.061 38.974 39.000 0.059 0.000 1.086 129 F HN 0.175 nan 8.300 nan 0.000 0.587 130 V N -2.628 117.454 119.914 0.280 0.000 3.649 130 V HA 0.628 4.748 4.120 0.001 0.000 0.275 130 V C 0.780 177.013 176.094 0.231 0.000 1.281 130 V CA 0.824 63.280 62.300 0.260 0.000 1.143 130 V CB -0.582 31.381 31.823 0.234 0.000 0.892 130 V HN 0.140 nan 8.190 nan 0.000 0.441 131 G N -0.286 108.578 108.800 0.107 0.000 2.706 131 G HA2 0.472 4.433 3.960 0.001 0.000 0.307 131 G HA3 0.472 4.433 3.960 0.001 0.000 0.307 131 G C -1.221 173.535 174.900 -0.239 0.000 1.307 131 G CA -1.386 43.666 45.100 -0.080 0.000 0.790 131 G HN 0.179 nan 8.290 nan 0.000 0.503 132 R N -0.133 120.088 120.500 -0.465 0.000 2.421 132 R HA 0.423 4.763 4.340 0.001 0.000 0.305 132 R C -0.097 176.026 176.300 -0.295 0.000 1.039 132 R CA 0.014 55.803 56.100 -0.519 0.000 1.003 132 R CB 0.745 30.664 30.300 -0.635 0.000 0.959 132 R HN 0.532 nan 8.270 nan 0.000 0.427 133 V N -0.589 119.182 119.914 -0.238 0.000 3.040 133 V HA 0.779 4.900 4.120 0.001 0.000 0.312 133 V C 0.245 176.234 176.094 -0.175 0.000 1.115 133 V CA -1.158 61.024 62.300 -0.197 0.000 0.998 133 V CB 1.976 33.684 31.823 -0.192 0.000 1.042 133 V HN 0.757 nan 8.190 nan 0.000 0.433 134 G N 0.181 108.886 108.800 -0.158 0.000 2.420 134 G HA2 0.582 4.543 3.960 0.001 0.000 0.284 134 G HA3 0.582 4.543 3.960 0.001 0.000 0.284 134 G C 0.783 175.596 174.900 -0.145 0.000 1.177 134 G CA -0.152 44.862 45.100 -0.143 0.000 0.841 134 G HN 2.445 nan 8.290 nan 0.000 0.527 135 G N -0.884 107.782 108.800 -0.224 0.000 2.351 135 G HA2 0.133 4.094 3.960 0.001 0.000 0.297 135 G HA3 0.133 4.094 3.960 0.001 0.000 0.297 135 G C 0.049 174.883 174.900 -0.111 0.000 1.054 135 G CA 0.292 45.253 45.100 -0.233 0.000 1.123 135 G HN 1.906 nan 8.290 nan 0.000 0.512 136 V N -2.089 117.685 119.914 -0.233 0.000 2.448 136 V HA 0.932 5.052 4.120 0.001 0.000 0.295 136 V C 0.399 176.523 176.094 0.051 0.000 1.025 136 V CA -0.790 61.507 62.300 -0.006 0.000 0.859 136 V CB 1.754 33.567 31.823 -0.016 0.000 0.988 136 V HN 1.718 nan 8.190 nan 0.000 0.431 137 A N 3.523 126.536 122.820 0.321 0.000 2.260 137 A HA 0.757 5.078 4.320 0.001 0.000 0.308 137 A C 0.356 178.070 177.584 0.217 0.000 1.254 137 A CA -0.327 51.891 52.037 0.302 0.000 0.874 137 A CB 0.312 19.620 19.000 0.514 0.000 1.153 137 A HN 0.983 nan 8.150 nan 0.000 0.527 138 T N 2.739 117.266 114.554 -0.045 0.000 2.791 138 T HA 0.411 4.762 4.350 0.001 0.000 0.288 138 T C -1.002 173.771 174.700 0.122 0.000 0.999 138 T CA -0.071 62.056 62.100 0.046 0.000 0.952 138 T CB 0.485 69.312 68.868 -0.068 0.000 0.938 138 T HN 0.506 nan 8.240 nan 0.000 0.444 139 Y N 3.713 124.125 120.300 0.187 0.000 2.330 139 Y HA 0.638 5.189 4.550 0.001 0.000 0.336 139 Y C -0.082 175.813 175.900 -0.009 0.000 1.036 139 Y CA -1.083 57.135 58.100 0.197 0.000 1.125 139 Y CB 0.794 39.429 38.460 0.292 0.000 1.194 139 Y HN 0.520 nan 8.280 nan 0.000 0.469 140 R N 4.677 124.673 120.500 -0.839 0.000 2.750 140 R HA 0.385 4.726 4.340 0.001 0.000 0.281 140 R C -1.422 174.184 176.300 -1.157 0.000 0.972 140 R CA -1.105 54.484 56.100 -0.852 0.000 0.912 140 R CB 1.969 32.021 30.300 -0.413 0.000 1.187 140 R HN 0.728 nan 8.270 nan 0.000 0.464 141 N N 0.641 118.676 118.700 -1.109 0.000 2.352 141 N HA 0.224 4.965 4.740 0.001 0.000 0.291 141 N C -1.494 173.706 175.510 -0.517 0.000 1.040 141 N CA -0.219 52.268 53.050 -0.937 0.000 0.864 141 N CB 2.130 39.798 38.487 -1.365 0.000 1.440 141 N HN 0.396 nan 8.380 nan 0.000 0.483 142 S N 2.174 117.684 115.700 -0.317 0.000 2.462 142 S HA 0.300 4.771 4.470 0.001 0.000 0.294 142 S C -0.098 174.472 174.600 -0.050 0.000 1.144 142 S CA -0.518 57.595 58.200 -0.145 0.000 1.088 142 S CB 0.489 63.622 63.200 -0.110 0.000 1.009 142 S HN 0.698 nan 8.310 nan 0.000 0.484 143 N N 1.930 120.657 118.700 0.045 0.000 2.727 143 N HA -0.216 4.524 4.740 0.001 0.000 0.251 143 N C -0.154 175.509 175.510 0.254 0.000 1.040 143 N CA 0.440 53.576 53.050 0.142 0.000 0.712 143 N CB -1.629 36.920 38.487 0.103 0.000 0.912 143 N HN 0.823 nan 8.380 nan 0.000 0.545 144 F N 0.173 120.189 119.950 0.111 0.000 2.667 144 F HA -0.347 4.181 4.527 0.001 0.000 0.195 144 F C 0.114 176.088 175.800 0.290 0.000 1.054 144 F CA 1.468 59.575 58.000 0.178 0.000 0.827 144 F CB -1.420 37.736 39.000 0.260 0.000 0.671 144 F HN 0.342 nan 8.300 nan 0.000 0.845 145 F N -0.679 119.306 119.950 0.059 0.000 2.795 145 F HA -0.176 4.352 4.527 0.001 0.000 0.297 145 F C 1.462 177.308 175.800 0.076 0.000 0.699 145 F CA 0.991 59.007 58.000 0.026 0.000 1.384 145 F CB -1.581 37.400 39.000 -0.031 0.000 1.672 145 F HN 0.831 nan 8.300 nan 0.000 0.345 146 G N -0.377 108.547 108.800 0.205 0.000 2.179 146 G HA2 -0.347 3.614 3.960 0.001 0.000 0.260 146 G HA3 -0.347 3.614 3.960 0.001 0.000 0.260 146 G C 0.887 175.905 174.900 0.197 0.000 0.977 146 G CA 0.378 45.575 45.100 0.161 0.000 0.641 146 G HN 0.534 nan 8.290 nan 0.000 0.533 147 L N -0.734 120.667 121.223 0.297 0.000 2.202 147 L HA 0.255 4.596 4.340 0.001 0.000 0.205 147 L C 0.790 177.796 176.870 0.227 0.000 1.083 147 L CA 0.816 55.821 54.840 0.276 0.000 0.790 147 L CB 0.090 42.381 42.059 0.387 0.000 0.942 147 L HN 0.149 nan 8.230 nan 0.000 0.452 148 V N -0.182 119.895 119.914 0.271 0.000 2.483 148 V HA 0.268 4.389 4.120 0.001 0.000 0.297 148 V C -0.916 175.307 176.094 0.216 0.000 1.027 148 V CA -0.979 61.450 62.300 0.215 0.000 0.855 148 V CB 1.865 33.802 31.823 0.191 0.000 0.995 148 V HN -0.029 nan 8.190 nan 0.000 0.424 149 D N 3.381 123.889 120.400 0.180 0.000 2.390 149 D HA 0.458 5.098 4.640 0.001 0.000 0.249 149 D C 1.215 177.578 176.300 0.105 0.000 1.144 149 D CA 1.755 55.836 54.000 0.135 0.000 0.880 149 D CB 1.492 42.361 40.800 0.117 0.000 1.182 149 D HN 0.996 nan 8.370 nan 0.000 0.451 150 G N 1.995 110.797 108.800 0.004 0.000 2.179 150 G HA2 -0.274 3.686 3.960 0.001 0.000 0.260 150 G HA3 -0.274 3.686 3.960 0.001 0.000 0.260 150 G C 0.179 175.004 174.900 -0.124 0.000 0.977 150 G CA 0.182 45.171 45.100 -0.184 0.000 0.641 150 G HN 0.475 nan 8.290 nan 0.000 0.533 151 L N 2.035 123.355 121.223 0.161 0.000 2.264 151 L HA 0.647 4.987 4.340 0.001 0.000 0.287 151 L C -0.537 176.490 176.870 0.262 0.000 1.039 151 L CA -1.069 53.971 54.840 0.332 0.000 0.829 151 L CB 0.580 42.890 42.059 0.417 0.000 1.211 151 L HN 0.187 nan 8.230 nan 0.000 0.427 152 N N 5.233 124.061 118.700 0.213 0.000 2.269 152 N HA 0.588 5.329 4.740 0.001 0.000 0.304 152 N C -1.034 174.619 175.510 0.239 0.000 1.072 152 N CA -0.248 52.886 53.050 0.140 0.000 0.802 152 N CB 2.195 40.689 38.487 0.012 0.000 1.348 152 N HN 0.476 nan 8.380 nan 0.000 0.484 153 F N -0.909 119.035 119.950 -0.009 0.000 2.650 153 F HA 0.938 5.466 4.527 0.001 0.000 0.320 153 F C -1.359 174.412 175.800 -0.049 0.000 1.091 153 F CA -1.332 56.674 58.000 0.010 0.000 0.962 153 F CB 1.341 40.385 39.000 0.073 0.000 1.363 153 F HN 0.510 nan 8.300 nan 0.000 0.482 154 A N 1.398 124.225 122.820 0.011 0.000 2.513 154 A HA 0.639 4.960 4.320 0.001 0.000 0.296 154 A C -2.171 175.488 177.584 0.125 0.000 1.052 154 A CA -0.512 51.470 52.037 -0.092 0.000 0.714 154 A CB 1.244 20.178 19.000 -0.109 0.000 1.279 154 A HN 1.657 nan 8.150 nan 0.000 0.397 155 V N 2.074 122.110 119.914 0.204 0.000 2.581 155 V HA 0.825 4.945 4.120 0.001 0.000 0.303 155 V C -0.470 175.702 176.094 0.131 0.000 1.041 155 V CA -0.267 62.133 62.300 0.168 0.000 0.907 155 V CB 1.613 33.577 31.823 0.234 0.000 0.994 155 V HN 1.033 nan 8.190 nan 0.000 0.442 156 Q N 4.397 124.182 119.800 -0.025 0.000 2.289 156 Q HA 0.475 4.815 4.340 0.001 0.000 0.270 156 Q C -2.242 173.746 176.000 -0.020 0.000 1.038 156 Q CA -0.639 55.215 55.803 0.084 0.000 0.812 156 Q CB 2.332 31.159 28.738 0.148 0.000 1.300 156 Q HN 0.824 nan 8.270 nan 0.000 0.427 157 Y N 2.515 122.970 120.300 0.258 0.000 2.331 157 Y HA 0.428 4.979 4.550 0.001 0.000 0.338 157 Y C -0.439 175.610 175.900 0.249 0.000 0.992 157 Y CA -0.957 57.297 58.100 0.258 0.000 1.121 157 Y CB 1.447 40.041 38.460 0.223 0.000 1.184 157 Y HN 0.485 nan 8.280 nan 0.000 0.469 158 L N 4.071 125.509 121.223 0.358 0.000 2.276 158 L HA 0.662 5.003 4.340 0.001 0.000 0.286 158 L C 0.437 177.406 176.870 0.166 0.000 1.024 158 L CA -0.214 54.739 54.840 0.189 0.000 0.826 158 L CB 0.401 42.452 42.059 -0.012 0.000 1.211 158 L HN 0.743 nan 8.230 nan 0.000 0.422 159 G N 3.649 112.547 108.800 0.164 0.000 2.554 159 G HA2 0.078 4.039 3.960 0.001 0.000 0.238 159 G HA3 0.078 4.039 3.960 0.001 0.000 0.238 159 G C -0.404 174.543 174.900 0.078 0.000 1.259 159 G CA -0.577 44.610 45.100 0.144 0.000 0.843 159 G HN 0.858 nan 8.290 nan 0.000 0.582 160 K N 1.073 121.517 120.400 0.073 0.000 2.447 160 K HA 0.031 4.352 4.320 0.001 0.000 0.281 160 K C -0.590 176.020 176.600 0.017 0.000 1.031 160 K CA 0.006 56.319 56.287 0.043 0.000 1.019 160 K CB 0.200 32.727 32.500 0.046 0.000 0.918 160 K HN 0.379 nan 8.250 nan 0.000 0.476 161 N N 4.677 123.367 118.700 -0.018 0.000 2.682 161 N HA 0.093 4.834 4.740 0.001 0.000 0.252 161 N C -1.484 174.000 175.510 -0.045 0.000 1.081 161 N CA -0.417 52.610 53.050 -0.038 0.000 0.844 161 N CB 1.566 40.007 38.487 -0.076 0.000 1.167 161 N HN 0.612 nan 8.380 nan 0.000 0.523 162 E N 2.024 122.210 120.200 -0.022 0.000 1.998 162 E HA 0.194 4.544 4.350 0.001 0.000 0.257 162 E C 0.193 176.779 176.600 -0.023 0.000 1.038 162 E CA -0.194 56.195 56.400 -0.019 0.000 0.869 162 E CB 1.100 30.798 29.700 -0.004 0.000 1.135 162 E HN 0.251 nan 8.360 nan 0.000 0.430 163 R N 1.053 121.531 120.500 -0.036 0.000 2.519 163 R HA 0.188 4.528 4.340 0.001 0.000 0.244 163 R C 0.690 176.974 176.300 -0.027 0.000 1.241 163 R CA -0.794 55.285 56.100 -0.035 0.000 1.120 163 R CB 0.528 30.797 30.300 -0.051 0.000 1.333 163 R HN 0.273 nan 8.270 nan 0.000 0.587 164 D N 0.400 120.783 120.400 -0.029 0.000 2.149 164 D HA -0.052 4.588 4.640 0.001 0.000 0.201 164 D C 0.228 176.513 176.300 -0.026 0.000 0.972 164 D CA 1.388 55.373 54.000 -0.024 0.000 0.835 164 D CB 0.018 40.803 40.800 -0.025 0.000 0.966 164 D HN 0.361 nan 8.370 nan 0.000 0.476 165 T N 0.063 114.596 114.554 -0.035 0.000 2.922 165 T HA 0.430 4.781 4.350 0.001 0.000 0.285 165 T C 1.207 175.894 174.700 -0.021 0.000 1.005 165 T CA -0.280 61.797 62.100 -0.038 0.000 1.061 165 T CB 2.061 70.893 68.868 -0.059 0.000 1.007 165 T HN -0.045 nan 8.240 nan 0.000 0.502 166 A N 2.070 124.887 122.820 -0.005 0.000 1.929 166 A HA -0.005 4.315 4.320 0.001 0.000 0.216 166 A C 2.210 179.852 177.584 0.097 0.000 1.176 166 A CA 1.156 53.232 52.037 0.064 0.000 0.628 166 A CB -0.445 18.607 19.000 0.086 0.000 0.816 166 A HN 0.667 nan 8.150 nan 0.000 0.444 167 R N 0.014 120.491 120.500 -0.038 0.000 2.120 167 R HA -0.025 4.316 4.340 0.001 0.000 0.234 167 R C 1.323 177.579 176.300 -0.074 0.000 1.123 167 R CA 1.423 57.462 56.100 -0.103 0.000 0.975 167 R CB -0.207 29.983 30.300 -0.183 0.000 0.866 167 R HN 0.306 nan 8.270 nan 0.000 0.446 168 R N 0.010 120.459 120.500 -0.086 0.000 2.427 168 R HA 0.324 4.665 4.340 0.001 0.000 0.262 168 R C -0.138 176.071 176.300 -0.151 0.000 0.943 168 R CA 0.007 56.032 56.100 -0.125 0.000 1.081 168 R CB 0.535 30.771 30.300 -0.107 0.000 1.166 168 R HN 0.064 nan 8.270 nan 0.000 0.534 169 S N 1.836 117.452 115.700 -0.140 0.000 2.758 169 S HA 0.504 4.975 4.470 0.001 0.000 0.292 169 S C -0.058 174.355 174.600 -0.312 0.000 1.131 169 S CA -0.668 57.438 58.200 -0.157 0.000 0.997 169 S CB 1.615 64.774 63.200 -0.068 0.000 1.111 169 S HN 0.468 nan 8.310 nan 0.000 0.552 170 N N -0.589 117.980 118.700 -0.218 0.000 3.993 170 N HA 0.157 4.897 4.740 0.001 0.000 0.204 170 N C -0.580 174.931 175.510 0.001 0.000 1.071 170 N CA -0.731 52.197 53.050 -0.203 0.000 1.076 170 N CB 0.430 38.628 38.487 -0.481 0.000 1.644 170 N HN 0.656 nan 8.380 nan 0.000 0.650 171 G N 0.318 109.194 108.800 0.127 0.000 2.509 171 G HA2 0.287 4.248 3.960 0.001 0.000 0.269 171 G HA3 0.287 4.248 3.960 0.001 0.000 0.269 171 G C -0.510 174.452 174.900 0.104 0.000 1.416 171 G CA -0.357 44.798 45.100 0.092 0.000 1.052 171 G HN 0.669 nan 8.290 nan 0.000 0.542 172 D N -0.142 120.318 120.400 0.100 0.000 2.345 172 D HA 0.503 5.143 4.640 0.001 0.000 0.247 172 D C 0.370 176.762 176.300 0.153 0.000 1.108 172 D CA 0.660 54.736 54.000 0.127 0.000 0.894 172 D CB 1.483 42.356 40.800 0.122 0.000 1.203 172 D HN 0.584 nan 8.370 nan 0.000 0.430 173 G N -0.216 108.712 108.800 0.214 0.000 2.673 173 G HA2 0.490 4.451 3.960 0.001 0.000 0.292 173 G HA3 0.490 4.451 3.960 0.001 0.000 0.292 173 G C -1.242 173.879 174.900 0.370 0.000 1.450 173 G CA -0.447 44.828 45.100 0.292 0.000 0.837 173 G HN 0.322 nan 8.290 nan 0.000 0.505 174 V N -0.579 119.472 119.914 0.228 0.000 3.019 174 V HA 1.033 5.154 4.120 0.001 0.000 0.317 174 V C 0.754 176.696 176.094 -0.253 0.000 1.094 174 V CA 0.270 62.568 62.300 -0.003 0.000 1.000 174 V CB 1.902 33.654 31.823 -0.119 0.000 1.060 174 V HN 1.588 nan 8.190 nan 0.000 0.443 175 G N -0.479 108.105 108.800 -0.360 0.000 2.576 175 G HA2 0.729 4.690 3.960 0.001 0.000 0.290 175 G HA3 0.729 4.690 3.960 0.001 0.000 0.290 175 G C -0.843 173.927 174.900 -0.217 0.000 1.442 175 G CA 0.085 44.874 45.100 -0.519 0.000 0.792 175 G HN 1.196 nan 8.290 nan 0.000 0.491 176 G N -1.236 107.494 108.800 -0.116 0.000 2.645 176 G HA2 0.902 4.863 3.960 0.001 0.000 0.292 176 G HA3 0.902 4.863 3.960 0.001 0.000 0.292 176 G C -0.825 174.107 174.900 0.054 0.000 1.415 176 G CA 0.428 45.538 45.100 0.017 0.000 0.785 176 G HN 1.967 nan 8.290 nan 0.000 0.483 177 S N -1.071 114.690 115.700 0.103 0.000 2.543 177 S HA 0.674 5.145 4.470 0.001 0.000 0.273 177 S C -1.274 173.418 174.600 0.154 0.000 1.152 177 S CA -0.730 57.530 58.200 0.100 0.000 0.910 177 S CB 1.334 64.568 63.200 0.057 0.000 1.105 177 S HN 0.754 nan 8.310 nan 0.000 0.465 178 I N 3.026 123.681 120.570 0.142 0.000 2.418 178 I HA 0.568 4.739 4.170 0.001 0.000 0.287 178 I C -0.175 176.030 176.117 0.147 0.000 1.008 178 I CA -0.522 60.886 61.300 0.180 0.000 1.104 178 I CB 2.088 40.179 38.000 0.152 0.000 1.264 178 I HN 0.860 nan 8.210 nan 0.000 0.438 179 S N 6.154 121.954 115.700 0.166 0.000 2.532 179 S HA 0.567 5.038 4.470 0.001 0.000 0.299 179 S C -1.305 173.434 174.600 0.232 0.000 1.105 179 S CA -0.634 57.666 58.200 0.167 0.000 1.018 179 S CB 1.636 64.905 63.200 0.114 0.000 1.021 179 S HN 0.518 nan 8.310 nan 0.000 0.483 180 Y N 1.934 122.311 120.300 0.129 0.000 2.341 180 Y HA 0.571 5.122 4.550 0.001 0.000 0.338 180 Y C -0.661 175.337 175.900 0.164 0.000 0.965 180 Y CA -0.520 57.660 58.100 0.133 0.000 1.108 180 Y CB 1.550 40.073 38.460 0.105 0.000 1.180 180 Y HN 0.830 nan 8.280 nan 0.000 0.458 181 E N 5.973 125.898 120.200 -0.459 0.000 2.224 181 E HA 0.197 4.547 4.350 0.001 0.000 0.265 181 E C -2.134 174.250 176.600 -0.359 0.000 0.878 181 E CA -0.986 55.273 56.400 -0.234 0.000 0.759 181 E CB 2.550 32.185 29.700 -0.107 0.000 1.164 181 E HN 0.609 nan 8.360 nan 0.000 0.414 182 Y N 2.766 122.966 120.300 -0.167 0.000 2.445 182 Y HA 0.145 4.696 4.550 0.001 0.000 0.332 182 Y C -0.628 175.352 175.900 0.133 0.000 1.037 182 Y CA -0.599 57.480 58.100 -0.035 0.000 1.296 182 Y CB 0.618 39.174 38.460 0.161 0.000 1.099 182 Y HN 0.754 nan 8.280 nan 0.000 0.496 183 E N 4.770 124.763 120.200 -0.345 0.000 2.689 183 E HA -0.199 4.152 4.350 0.001 0.000 0.165 183 E C 0.936 177.536 176.600 -0.001 0.000 1.609 183 E CA 1.109 57.328 56.400 -0.302 0.000 0.674 183 E CB -1.080 28.247 29.700 -0.621 0.000 1.103 183 E HN 1.479 nan 8.360 nan 0.000 0.373 184 G N 1.605 110.320 108.800 -0.141 0.000 2.304 184 G HA2 -0.350 3.611 3.960 0.001 0.000 0.252 184 G HA3 -0.350 3.611 3.960 0.001 0.000 0.252 184 G C 0.067 174.693 174.900 -0.456 0.000 1.014 184 G CA 0.457 45.320 45.100 -0.395 0.000 0.619 184 G HN 0.406 nan 8.290 nan 0.000 0.525 185 F N 0.918 120.866 119.950 -0.002 0.000 2.470 185 F HA 0.664 5.192 4.527 0.001 0.000 0.329 185 F C 0.842 176.661 175.800 0.030 0.000 1.072 185 F CA 0.048 58.095 58.000 0.080 0.000 0.989 185 F CB 2.317 41.436 39.000 0.197 0.000 1.193 185 F HN 0.331 nan 8.300 nan 0.000 0.481 186 G N 2.497 111.432 108.800 0.225 0.000 2.753 186 G HA2 0.592 4.553 3.960 0.001 0.000 0.295 186 G HA3 0.592 4.553 3.960 0.001 0.000 0.295 186 G C -2.153 172.965 174.900 0.364 0.000 1.437 186 G CA -0.465 44.767 45.100 0.219 0.000 1.094 186 G HN 0.684 nan 8.290 nan 0.000 0.540 187 I N 2.112 122.900 120.570 0.364 0.000 2.545 187 I HA 0.722 4.893 4.170 0.001 0.000 0.292 187 I C -0.973 175.280 176.117 0.225 0.000 1.040 187 I CA -1.032 60.455 61.300 0.311 0.000 1.068 187 I CB 2.139 40.286 38.000 0.246 0.000 1.251 187 I HN 0.276 nan 8.210 nan 0.000 0.424 188 V N 5.439 125.408 119.914 0.092 0.000 2.841 188 V HA 0.780 4.901 4.120 0.001 0.000 0.310 188 V C 0.006 176.101 176.094 0.002 0.000 1.090 188 V CA -0.565 61.718 62.300 -0.027 0.000 0.930 188 V CB 1.682 33.310 31.823 -0.324 0.000 1.014 188 V HN 0.863 nan 8.190 nan 0.000 0.425 189 G N 1.703 110.529 108.800 0.043 0.000 2.643 189 G HA2 0.840 4.801 3.960 0.001 0.000 0.305 189 G HA3 0.840 4.801 3.960 0.001 0.000 0.305 189 G C -0.949 174.007 174.900 0.093 0.000 1.387 189 G CA -0.235 44.918 45.100 0.088 0.000 0.982 189 G HN 1.244 nan 8.290 nan 0.000 0.501 190 A N 1.402 124.307 122.820 0.141 0.000 2.486 190 A HA 0.867 5.188 4.320 0.001 0.000 0.300 190 A C -1.881 175.846 177.584 0.239 0.000 1.048 190 A CA -0.728 51.388 52.037 0.132 0.000 0.696 190 A CB 1.888 20.927 19.000 0.066 0.000 1.278 190 A HN 1.454 nan 8.150 nan 0.000 0.405 191 Y N 0.304 120.606 120.300 0.003 0.000 2.581 191 Y HA 0.640 5.190 4.550 0.001 0.000 0.337 191 Y C -0.169 175.593 175.900 -0.230 0.000 1.108 191 Y CA 0.169 58.263 58.100 -0.009 0.000 1.033 191 Y CB 2.026 40.489 38.460 0.004 0.000 1.318 191 Y HN 1.361 nan 8.280 nan 0.000 0.459 192 G N 1.869 109.962 108.800 -1.178 0.000 2.732 192 G HA2 0.727 4.688 3.960 0.001 0.000 0.296 192 G HA3 0.727 4.688 3.960 0.001 0.000 0.296 192 G C -2.295 172.064 174.900 -0.901 0.000 1.448 192 G CA -0.275 44.069 45.100 -1.261 0.000 0.911 192 G HN 1.100 nan 8.290 nan 0.000 0.528 193 A N -0.285 122.299 122.820 -0.393 0.000 2.475 193 A HA 1.090 5.410 4.320 0.001 0.000 0.301 193 A C -0.255 177.405 177.584 0.127 0.000 1.059 193 A CA -0.011 51.965 52.037 -0.102 0.000 0.710 193 A CB 1.832 20.796 19.000 -0.060 0.000 1.288 193 A HN 2.477 nan 8.150 nan 0.000 0.408 194 A N 1.061 123.870 122.820 -0.019 0.000 2.606 194 A HA 0.707 5.028 4.320 0.001 0.000 0.293 194 A C -1.467 176.076 177.584 -0.069 0.000 1.082 194 A CA -0.685 51.357 52.037 0.009 0.000 0.685 194 A CB 0.928 19.952 19.000 0.039 0.000 1.284 194 A HN 0.702 nan 8.150 nan 0.000 0.408 195 D N 1.256 121.670 120.400 0.023 0.000 2.414 195 D HA 0.310 4.950 4.640 0.001 0.000 0.242 195 D C 0.072 176.399 176.300 0.045 0.000 1.129 195 D CA 0.475 54.486 54.000 0.018 0.000 0.885 195 D CB 0.646 41.473 40.800 0.044 0.000 1.198 195 D HN 0.416 nan 8.370 nan 0.000 0.437 196 R N 0.563 121.066 120.500 0.005 0.000 2.404 196 R HA 0.330 4.671 4.340 0.001 0.000 0.291 196 R C 0.573 176.889 176.300 0.026 0.000 1.025 196 R CA -0.657 55.460 56.100 0.028 0.000 0.991 196 R CB 0.777 31.040 30.300 -0.061 0.000 1.053 196 R HN 0.428 nan 8.270 nan 0.000 0.479 197 T N -0.539 114.033 114.554 0.031 0.000 2.766 197 T HA 0.039 4.390 4.350 0.001 0.000 0.295 197 T C 1.119 175.831 174.700 0.020 0.000 1.024 197 T CA -0.778 61.336 62.100 0.022 0.000 1.018 197 T CB 0.586 69.463 68.868 0.014 0.000 1.002 197 T HN 0.415 nan 8.240 nan 0.000 0.532 198 N N 0.113 118.825 118.700 0.020 0.000 2.069 198 N HA -0.099 4.642 4.740 0.001 0.000 0.191 198 N C 1.685 177.212 175.510 0.028 0.000 1.031 198 N CA 0.748 53.810 53.050 0.021 0.000 0.852 198 N CB -0.827 37.670 38.487 0.017 0.000 1.018 198 N HN 0.519 nan 8.380 nan 0.000 0.423 199 L N 1.797 123.038 121.223 0.029 0.000 2.127 199 L HA -0.149 4.192 4.340 0.001 0.000 0.211 199 L C 2.059 178.970 176.870 0.068 0.000 1.089 199 L CA 1.601 56.463 54.840 0.037 0.000 0.757 199 L CB -0.675 41.400 42.059 0.027 0.000 0.899 199 L HN 0.190 nan 8.230 nan 0.000 0.434 200 Q N -0.877 118.970 119.800 0.079 0.000 2.123 200 Q HA -0.162 4.178 4.340 0.001 0.000 0.199 200 Q C 1.996 178.065 176.000 0.115 0.000 0.966 200 Q CA 1.640 57.527 55.803 0.141 0.000 0.845 200 Q CB -0.030 28.737 28.738 0.048 0.000 0.907 200 Q HN 0.640 nan 8.270 nan 0.000 0.439 201 E N 0.343 120.576 120.200 0.055 0.000 2.208 201 E HA -0.076 4.274 4.350 0.001 0.000 0.193 201 E C 1.597 178.229 176.600 0.053 0.000 0.988 201 E CA 0.664 57.090 56.400 0.045 0.000 0.828 201 E CB 0.021 29.735 29.700 0.022 0.000 0.763 201 E HN 0.254 nan 8.360 nan 0.000 0.478 202 A N 1.310 124.160 122.820 0.050 0.000 2.239 202 A HA -0.073 4.247 4.320 0.001 0.000 0.209 202 A C 0.970 178.581 177.584 0.046 0.000 1.171 202 A CA 0.411 52.472 52.037 0.040 0.000 0.768 202 A CB -0.007 19.012 19.000 0.031 0.000 0.790 202 A HN 0.057 nan 8.150 nan 0.000 0.478 203 Q N -0.478 119.364 119.800 0.070 0.000 2.354 203 Q HA 0.206 4.547 4.340 0.001 0.000 0.244 203 Q C -1.684 174.347 176.000 0.053 0.000 0.969 203 Q CA -1.727 54.115 55.803 0.065 0.000 0.885 203 Q CB 0.253 29.056 28.738 0.108 0.000 1.241 203 Q HN 0.148 nan 8.270 nan 0.000 0.461 204 P HA -0.014 nan 4.420 nan 0.000 0.217 204 P C -0.012 177.307 177.300 0.032 0.000 1.151 204 P CA 1.019 64.134 63.100 0.025 0.000 0.828 204 P CB 0.330 32.037 31.700 0.012 0.000 0.788 205 L N -0.515 120.727 121.223 0.031 0.000 2.289 205 L HA 0.615 4.956 4.340 0.001 0.000 0.285 205 L C 0.501 177.427 176.870 0.094 0.000 1.049 205 L CA -0.364 54.499 54.840 0.038 0.000 0.804 205 L CB 0.751 42.809 42.059 -0.002 0.000 1.195 205 L HN 0.123 nan 8.230 nan 0.000 0.428 206 G N 2.288 111.144 108.800 0.093 0.000 2.907 206 G HA2 -0.168 3.793 3.960 0.001 0.000 0.686 206 G HA3 -0.168 3.793 3.960 0.001 0.000 0.686 206 G C -1.417 173.533 174.900 0.083 0.000 1.115 206 G CA -0.893 44.280 45.100 0.123 0.000 0.760 206 G HN 0.640 nan 8.290 nan 0.000 0.620 207 N N 0.694 119.426 118.700 0.053 0.000 2.454 207 N HA 0.856 5.597 4.740 0.001 0.000 0.291 207 N C 0.160 175.678 175.510 0.014 0.000 1.079 207 N CA 1.092 54.161 53.050 0.033 0.000 0.893 207 N CB 1.818 40.323 38.487 0.031 0.000 1.512 207 N HN 2.171 nan 8.380 nan 0.000 0.497 208 G N 1.648 110.449 108.800 0.002 0.000 2.352 208 G HA2 0.115 4.076 3.960 0.001 0.000 0.302 208 G HA3 0.115 4.076 3.960 0.001 0.000 0.302 208 G C -0.592 174.294 174.900 -0.024 0.000 1.370 208 G CA -0.584 44.509 45.100 -0.012 0.000 0.918 208 G HN 0.413 nan 8.290 nan 0.000 0.610 209 K N -0.803 119.582 120.400 -0.025 0.000 2.373 209 K HA 0.261 4.582 4.320 0.001 0.000 0.200 209 K C 0.294 176.866 176.600 -0.046 0.000 1.054 209 K CA 0.126 56.398 56.287 -0.026 0.000 1.065 209 K CB 0.889 33.385 32.500 -0.008 0.000 0.886 209 K HN 0.198 nan 8.250 nan 0.000 0.546 210 K N 1.216 121.577 120.400 -0.065 0.000 2.397 210 K HA 0.486 4.807 4.320 0.001 0.000 0.253 210 K C -1.661 174.838 176.600 -0.168 0.000 0.932 210 K CA -0.440 55.792 56.287 -0.092 0.000 0.795 210 K CB 1.950 34.425 32.500 -0.041 0.000 1.159 210 K HN 0.053 nan 8.250 nan 0.000 0.424 211 A N 3.477 126.117 122.820 -0.300 0.000 2.317 211 A HA 0.635 4.956 4.320 0.001 0.000 0.327 211 A C -1.099 176.276 177.584 -0.348 0.000 1.178 211 A CA -0.517 51.241 52.037 -0.466 0.000 0.817 211 A CB 0.642 18.980 19.000 -1.104 0.000 1.189 211 A HN 0.768 nan 8.150 nan 0.000 0.489 212 E N 0.999 121.058 120.200 -0.234 0.000 2.272 212 E HA 0.498 4.848 4.350 0.001 0.000 0.269 212 E C -1.481 175.049 176.600 -0.116 0.000 0.877 212 E CA -0.525 55.777 56.400 -0.164 0.000 0.755 212 E CB 2.326 32.034 29.700 0.013 0.000 1.192 212 E HN 0.686 nan 8.360 nan 0.000 0.422 213 Q N 2.997 122.698 119.800 -0.164 0.000 2.263 213 Q HA 0.358 4.699 4.340 0.001 0.000 0.266 213 Q C -1.460 174.527 176.000 -0.022 0.000 1.002 213 Q CA -0.810 54.950 55.803 -0.071 0.000 0.790 213 Q CB 2.058 30.815 28.738 0.031 0.000 1.272 213 Q HN 0.557 nan 8.270 nan 0.000 0.435 214 W N 1.476 122.765 121.300 -0.018 0.000 3.022 214 W HA 0.908 5.568 4.660 0.001 0.000 0.335 214 W C -1.866 174.676 176.519 0.038 0.000 1.133 214 W CA -1.092 56.297 57.345 0.074 0.000 1.219 214 W CB 1.072 30.708 29.460 0.293 0.000 1.409 214 W HN 0.688 nan 8.180 nan 0.000 0.507 215 A N 2.452 125.404 122.820 0.220 0.000 2.517 215 A HA 0.723 5.044 4.320 0.001 0.000 0.297 215 A C -0.705 176.992 177.584 0.188 0.000 1.050 215 A CA -0.546 51.503 52.037 0.019 0.000 0.694 215 A CB 1.469 20.404 19.000 -0.108 0.000 1.277 215 A HN 0.750 nan 8.150 nan 0.000 0.400 216 T N -0.501 114.184 114.554 0.219 0.000 2.856 216 T HA 0.832 5.183 4.350 0.001 0.000 0.283 216 T C 0.091 174.842 174.700 0.086 0.000 1.008 216 T CA -0.145 62.067 62.100 0.187 0.000 0.997 216 T CB 1.845 70.894 68.868 0.302 0.000 0.992 216 T HN 1.730 nan 8.240 nan 0.000 0.454 217 G N 1.235 110.028 108.800 -0.012 0.000 2.571 217 G HA2 0.682 4.643 3.960 0.001 0.000 0.304 217 G HA3 0.682 4.643 3.960 0.001 0.000 0.304 217 G C -1.836 173.193 174.900 0.216 0.000 1.314 217 G CA -0.916 44.179 45.100 -0.009 0.000 0.975 217 G HN 0.901 nan 8.290 nan 0.000 0.485 218 L N 1.194 122.635 121.223 0.363 0.000 2.438 218 L HA 0.695 5.036 4.340 0.001 0.000 0.270 218 L C -0.678 176.330 176.870 0.231 0.000 0.972 218 L CA -0.828 54.207 54.840 0.326 0.000 0.831 218 L CB 2.199 44.387 42.059 0.215 0.000 1.273 218 L HN 0.782 nan 8.230 nan 0.000 0.405 219 K N 2.872 123.324 120.400 0.087 0.000 2.502 219 K HA 0.444 4.765 4.320 0.001 0.000 0.257 219 K C -1.978 174.475 176.600 -0.244 0.000 0.938 219 K CA -0.864 55.276 56.287 -0.244 0.000 0.819 219 K CB 2.195 34.250 32.500 -0.742 0.000 1.333 219 K HN 0.342 nan 8.250 nan 0.000 0.434 220 Y N 1.931 121.920 120.300 -0.518 0.000 2.345 220 Y HA 0.370 4.920 4.550 0.001 0.000 0.331 220 Y C -1.575 173.947 175.900 -0.629 0.000 0.959 220 Y CA -0.807 56.886 58.100 -0.679 0.000 1.204 220 Y CB 1.599 39.639 38.460 -0.700 0.000 1.135 220 Y HN 0.839 nan 8.280 nan 0.000 0.477 221 D N 5.288 125.029 120.400 -1.099 0.000 2.454 221 D HA 0.706 5.347 4.640 0.001 0.000 0.247 221 D C -1.476 174.342 176.300 -0.803 0.000 1.129 221 D CA 0.044 53.572 54.000 -0.786 0.000 0.877 221 D CB 0.774 41.303 40.800 -0.452 0.000 1.082 221 D HN 0.837 nan 8.370 nan 0.000 0.537 222 A N 3.346 125.708 122.820 -0.763 0.000 2.583 222 A HA 0.457 4.778 4.320 0.001 0.000 0.300 222 A C -0.094 177.321 177.584 -0.281 0.000 0.966 222 A CA -0.499 51.236 52.037 -0.504 0.000 0.673 222 A CB 0.028 18.707 19.000 -0.535 0.000 1.297 222 A HN 0.573 nan 8.150 nan 0.000 0.418 223 N N 0.929 119.538 118.700 -0.151 0.000 2.815 223 N HA -0.206 4.534 4.740 0.001 0.000 0.249 223 N C 0.323 175.784 175.510 -0.081 0.000 1.114 223 N CA 0.616 53.635 53.050 -0.052 0.000 0.717 223 N CB -0.794 37.730 38.487 0.062 0.000 1.074 223 N HN 0.936 nan 8.380 nan 0.000 0.555 224 N N -1.699 116.880 118.700 -0.202 0.000 2.936 224 N HA -0.182 4.559 4.740 0.001 0.000 0.236 224 N C -0.634 174.666 175.510 -0.350 0.000 0.930 224 N CA 1.577 54.386 53.050 -0.403 0.000 0.966 224 N CB -0.997 37.072 38.487 -0.695 0.000 1.090 224 N HN 0.582 nan 8.380 nan 0.000 0.592 225 I N 0.372 120.895 120.570 -0.080 0.000 2.377 225 I HA 0.273 4.444 4.170 0.001 0.000 0.293 225 I C -0.353 175.768 176.117 0.007 0.000 0.987 225 I CA -0.808 60.544 61.300 0.087 0.000 1.185 225 I CB 1.227 39.363 38.000 0.227 0.000 1.341 225 I HN -0.032 nan 8.210 nan 0.000 0.455 226 Y N 7.305 127.572 120.300 -0.055 0.000 2.332 226 Y HA 0.593 5.143 4.550 0.001 0.000 0.326 226 Y C -1.319 174.571 175.900 -0.017 0.000 0.978 226 Y CA -0.595 57.447 58.100 -0.096 0.000 1.205 226 Y CB 1.055 39.443 38.460 -0.121 0.000 1.131 226 Y HN 0.374 nan 8.280 nan 0.000 0.462 227 L N 5.887 126.927 121.223 -0.304 0.000 2.356 227 L HA 0.948 5.288 4.340 0.001 0.000 0.277 227 L C -0.712 175.980 176.870 -0.298 0.000 0.996 227 L CA -0.955 53.799 54.840 -0.143 0.000 0.822 227 L CB 1.752 43.801 42.059 -0.018 0.000 1.256 227 L HN 0.717 nan 8.230 nan 0.000 0.413 228 A N 2.829 125.589 122.820 -0.100 0.000 2.520 228 A HA 0.952 5.273 4.320 0.001 0.000 0.298 228 A C -1.342 176.305 177.584 0.106 0.000 1.051 228 A CA -0.408 51.609 52.037 -0.034 0.000 0.690 228 A CB 2.044 21.045 19.000 0.002 0.000 1.281 228 A HN 0.766 nan 8.150 nan 0.000 0.402 229 A N 1.655 124.562 122.820 0.145 0.000 2.422 229 A HA 0.797 5.117 4.320 0.001 0.000 0.302 229 A C -0.879 176.807 177.584 0.171 0.000 1.041 229 A CA -0.591 51.538 52.037 0.152 0.000 0.708 229 A CB 1.190 20.270 19.000 0.133 0.000 1.257 229 A HN 0.840 nan 8.150 nan 0.000 0.414 230 N N 0.057 118.842 118.700 0.140 0.000 2.284 230 N HA 0.603 5.344 4.740 0.001 0.000 0.300 230 N C -1.776 173.812 175.510 0.130 0.000 1.047 230 N CA -0.289 52.825 53.050 0.107 0.000 0.821 230 N CB 2.041 40.550 38.487 0.037 0.000 1.337 230 N HN 0.668 nan 8.380 nan 0.000 0.482 231 Y N 1.005 121.301 120.300 -0.006 0.000 2.406 231 Y HA 0.704 5.255 4.550 0.001 0.000 0.340 231 Y C -0.494 175.286 175.900 -0.199 0.000 0.975 231 Y CA -0.432 57.634 58.100 -0.055 0.000 1.056 231 Y CB 1.487 39.959 38.460 0.019 0.000 1.210 231 Y HN 0.563 nan 8.280 nan 0.000 0.448 232 G N 4.141 112.298 108.800 -1.072 0.000 2.684 232 G HA2 0.625 4.586 3.960 0.001 0.000 0.290 232 G HA3 0.625 4.586 3.960 0.001 0.000 0.290 232 G C -1.879 172.259 174.900 -1.269 0.000 1.425 232 G CA -0.954 43.437 45.100 -1.182 0.000 0.822 232 G HN 0.574 nan 8.290 nan 0.000 0.482 233 E N -1.110 118.292 120.200 -1.329 0.000 2.433 233 E HA 0.717 5.068 4.350 0.001 0.000 0.273 233 E C -1.001 175.320 176.600 -0.465 0.000 0.950 233 E CA -0.972 54.989 56.400 -0.731 0.000 0.796 233 E CB 2.700 32.136 29.700 -0.441 0.000 1.330 233 E HN 0.695 nan 8.360 nan 0.000 0.455 234 T N -0.954 113.485 114.554 -0.192 0.000 2.923 234 T HA 0.582 4.933 4.350 0.001 0.000 0.311 234 T C -0.961 173.731 174.700 -0.014 0.000 1.183 234 T CA -1.179 60.871 62.100 -0.083 0.000 1.020 234 T CB 1.429 70.265 68.868 -0.054 0.000 1.165 234 T HN 0.182 nan 8.240 nan 0.000 0.482 235 R N 2.762 123.256 120.500 -0.010 0.000 2.337 235 R HA 0.442 4.782 4.340 0.001 0.000 0.319 235 R C -0.223 176.043 176.300 -0.057 0.000 0.954 235 R CA -0.744 55.352 56.100 -0.007 0.000 0.840 235 R CB 0.488 30.798 30.300 0.016 0.000 1.164 235 R HN 0.894 nan 8.270 nan 0.000 0.472 236 N N 1.444 120.132 118.700 -0.018 0.000 2.714 236 N HA -0.246 4.495 4.740 0.001 0.000 0.252 236 N C 0.110 175.548 175.510 -0.121 0.000 1.014 236 N CA 1.205 54.234 53.050 -0.035 0.000 0.735 236 N CB -0.822 37.609 38.487 -0.093 0.000 0.924 236 N HN 0.770 nan 8.380 nan 0.000 0.540 237 A N -1.567 121.272 122.820 0.032 0.000 1.937 237 A HA 0.168 4.489 4.320 0.001 0.000 0.198 237 A C 0.768 178.565 177.584 0.354 0.000 1.635 237 A CA 0.469 52.580 52.037 0.124 0.000 1.111 237 A CB 0.299 19.302 19.000 0.003 0.000 1.165 237 A HN 0.190 nan 8.150 nan 0.000 0.460 238 T N 4.515 119.184 114.554 0.192 0.000 2.752 238 T HA 0.392 4.743 4.350 0.001 0.000 0.295 238 T C -2.689 171.970 174.700 -0.068 0.000 0.923 238 T CA -0.695 61.407 62.100 0.003 0.000 1.112 238 T CB 0.835 69.698 68.868 -0.009 0.000 0.884 238 T HN 0.238 nan 8.240 nan 0.000 0.525 239 P HA 0.331 nan 4.420 nan 0.000 0.276 239 P C -0.504 176.547 177.300 -0.417 0.000 1.235 239 P CA -0.340 62.419 63.100 -0.568 0.000 0.772 239 P CB 0.390 31.723 31.700 -0.611 0.000 0.871 240 I N -0.616 119.746 120.570 -0.348 0.000 2.934 240 I HA 0.702 4.873 4.170 0.001 0.000 0.306 240 I C -0.989 175.006 176.117 -0.204 0.000 1.110 240 I CA -0.885 60.285 61.300 -0.217 0.000 1.019 240 I CB 2.649 40.570 38.000 -0.131 0.000 1.227 240 I HN 0.045 nan 8.210 nan 0.000 0.434 241 T N 2.415 116.874 114.554 -0.159 0.000 2.881 241 T HA 0.283 4.634 4.350 0.001 0.000 0.290 241 T C -0.592 174.026 174.700 -0.136 0.000 1.000 241 T CA -0.439 61.573 62.100 -0.147 0.000 0.978 241 T CB 1.154 69.932 68.868 -0.149 0.000 0.997 241 T HN 0.656 nan 8.240 nan 0.000 0.443 242 N N 2.401 121.034 118.700 -0.113 0.000 2.521 242 N HA 0.147 4.888 4.740 0.001 0.000 0.236 242 N C 0.919 176.331 175.510 -0.163 0.000 1.067 242 N CA -0.352 52.629 53.050 -0.115 0.000 0.939 242 N CB 0.535 39.004 38.487 -0.030 0.000 1.201 242 N HN 0.484 nan 8.380 nan 0.000 0.511 243 K N 1.936 122.147 120.400 -0.315 0.000 2.360 243 K HA -0.083 4.237 4.320 0.001 0.000 0.201 243 K C 0.582 177.038 176.600 -0.241 0.000 1.046 243 K CA 1.102 57.198 56.287 -0.318 0.000 0.945 243 K CB 0.026 32.282 32.500 -0.407 0.000 0.750 243 K HN 0.399 nan 8.250 nan 0.000 0.464 244 F N 0.290 120.231 119.950 -0.015 0.000 2.147 244 F HA -0.088 4.440 4.527 0.001 0.000 0.291 244 F C 2.709 178.502 175.800 -0.012 0.000 1.093 244 F CA 1.193 59.187 58.000 -0.011 0.000 1.263 244 F CB -1.062 37.934 39.000 -0.007 0.000 1.036 244 F HN 0.011 nan 8.300 nan 0.000 0.481 245 T N -3.220 111.435 114.554 0.168 0.000 3.107 245 T HA 0.119 4.470 4.350 0.001 0.000 0.249 245 T C 0.357 175.080 174.700 0.037 0.000 1.096 245 T CA 0.143 62.296 62.100 0.087 0.000 1.012 245 T CB -1.164 67.746 68.868 0.070 0.000 0.977 245 T HN 0.331 nan 8.240 nan 0.000 0.527 246 N N 1.098 119.806 118.700 0.014 0.000 2.725 246 N HA -0.131 4.610 4.740 0.001 0.000 0.251 246 N C -0.983 174.512 175.510 -0.026 0.000 1.031 246 N CA 0.679 53.717 53.050 -0.020 0.000 0.720 246 N CB -1.211 37.269 38.487 -0.012 0.000 0.930 246 N HN 0.459 nan 8.380 nan 0.000 0.543 247 T N 0.101 114.637 114.554 -0.030 0.000 2.902 247 T HA 0.597 4.948 4.350 0.001 0.000 0.283 247 T C 0.133 174.793 174.700 -0.067 0.000 1.009 247 T CA -0.408 61.671 62.100 -0.034 0.000 1.051 247 T CB 1.727 70.585 68.868 -0.016 0.000 0.999 247 T HN 0.042 nan 8.240 nan 0.000 0.474 248 S N 0.342 115.997 115.700 -0.075 0.000 2.570 248 S HA 0.944 5.415 4.470 0.001 0.000 0.286 248 S C 0.261 174.780 174.600 -0.135 0.000 1.099 248 S CA -0.455 57.669 58.200 -0.127 0.000 0.913 248 S CB 2.094 65.212 63.200 -0.137 0.000 1.085 248 S HN 1.159 nan 8.310 nan 0.000 0.480 249 G N 0.883 109.533 108.800 -0.250 0.000 2.512 249 G HA2 0.432 4.393 3.960 0.001 0.000 0.181 249 G HA3 0.432 4.393 3.960 0.001 0.000 0.181 249 G C -2.272 172.296 174.900 -0.553 0.000 1.173 249 G CA -0.592 44.355 45.100 -0.254 0.000 0.988 249 G HN 0.478 nan 8.290 nan 0.000 0.485 250 F N 0.862 120.791 119.950 -0.035 0.000 2.576 250 F HA 0.759 5.287 4.527 0.001 0.000 0.313 250 F C 0.573 176.354 175.800 -0.032 0.000 1.078 250 F CA -0.377 57.599 58.000 -0.039 0.000 0.921 250 F CB 2.444 41.440 39.000 -0.007 0.000 1.232 250 F HN 0.699 nan 8.300 nan 0.000 0.459 251 A N 2.217 125.116 122.820 0.132 0.000 2.347 251 A HA 0.247 4.568 4.320 0.001 0.000 0.287 251 A C 1.104 178.735 177.584 0.077 0.000 1.199 251 A CA -0.456 51.622 52.037 0.070 0.000 0.851 251 A CB -0.126 18.891 19.000 0.028 0.000 1.118 251 A HN 0.864 nan 8.150 nan 0.000 0.525 252 N N 0.865 119.602 118.700 0.063 0.000 2.096 252 N HA -0.147 4.594 4.740 0.001 0.000 0.195 252 N C 0.416 175.948 175.510 0.038 0.000 1.017 252 N CA 1.444 54.522 53.050 0.048 0.000 0.870 252 N CB 0.010 38.522 38.487 0.041 0.000 1.024 252 N HN 0.603 nan 8.380 nan 0.000 0.434 253 K N 0.306 120.727 120.400 0.033 0.000 2.543 253 K HA 0.212 4.532 4.320 0.001 0.000 0.255 253 K C -1.365 175.240 176.600 0.009 0.000 0.934 253 K CA -0.246 56.056 56.287 0.026 0.000 0.810 253 K CB 1.690 34.214 32.500 0.039 0.000 1.315 253 K HN 0.137 nan 8.250 nan 0.000 0.433 254 T N 0.205 114.747 114.554 -0.019 0.000 2.909 254 T HA 0.605 4.955 4.350 0.001 0.000 0.299 254 T C -0.888 173.744 174.700 -0.113 0.000 1.073 254 T CA -0.774 61.297 62.100 -0.048 0.000 0.999 254 T CB 1.809 70.651 68.868 -0.044 0.000 1.098 254 T HN 0.427 nan 8.240 nan 0.000 0.477 255 Q N 1.636 121.365 119.800 -0.117 0.000 2.330 255 Q HA 0.509 4.850 4.340 0.001 0.000 0.269 255 Q C -1.513 174.341 176.000 -0.244 0.000 1.022 255 Q CA -0.946 54.731 55.803 -0.210 0.000 0.796 255 Q CB 1.882 30.599 28.738 -0.035 0.000 1.271 255 Q HN 0.638 nan 8.270 nan 0.000 0.450 256 D N 1.861 121.994 120.400 -0.445 0.000 2.505 256 D HA 0.454 5.094 4.640 0.001 0.000 0.249 256 D C -1.008 175.122 176.300 -0.284 0.000 1.082 256 D CA -0.428 53.382 54.000 -0.316 0.000 0.839 256 D CB 2.412 43.042 40.800 -0.283 0.000 1.317 256 D HN 0.120 nan 8.370 nan 0.000 0.497 257 V N 2.880 122.723 119.914 -0.118 0.000 2.482 257 V HA 0.336 4.456 4.120 0.001 0.000 0.295 257 V C -0.841 175.232 176.094 -0.035 0.000 1.026 257 V CA -0.748 61.566 62.300 0.024 0.000 0.856 257 V CB 1.776 33.697 31.823 0.165 0.000 1.001 257 V HN 0.357 nan 8.190 nan 0.000 0.424 258 L N 6.226 127.454 121.223 0.008 0.000 2.341 258 L HA 0.680 5.020 4.340 0.001 0.000 0.278 258 L C -0.532 176.393 176.870 0.093 0.000 1.005 258 L CA -0.361 54.478 54.840 -0.001 0.000 0.818 258 L CB 1.715 43.769 42.059 -0.010 0.000 1.259 258 L HN 0.500 nan 8.230 nan 0.000 0.418 259 L N 3.911 125.208 121.223 0.123 0.000 2.409 259 L HA 0.745 5.086 4.340 0.001 0.000 0.272 259 L C -0.735 176.234 176.870 0.166 0.000 0.980 259 L CA -0.684 54.254 54.840 0.163 0.000 0.826 259 L CB 2.580 44.761 42.059 0.204 0.000 1.268 259 L HN 0.205 nan 8.230 nan 0.000 0.407 260 V N 1.892 121.905 119.914 0.166 0.000 2.709 260 V HA 0.825 4.946 4.120 0.001 0.000 0.308 260 V C -0.469 175.736 176.094 0.185 0.000 1.062 260 V CA -0.521 61.889 62.300 0.184 0.000 0.901 260 V CB 1.981 33.930 31.823 0.209 0.000 1.003 260 V HN 0.817 nan 8.190 nan 0.000 0.425 261 A N 4.407 127.334 122.820 0.178 0.000 2.385 261 A HA 0.844 5.165 4.320 0.001 0.000 0.290 261 A C -0.817 176.871 177.584 0.172 0.000 1.094 261 A CA -0.507 51.629 52.037 0.165 0.000 0.729 261 A CB 1.305 20.383 19.000 0.130 0.000 1.194 261 A HN 0.787 nan 8.150 nan 0.000 0.442 262 Q N 0.332 120.249 119.800 0.195 0.000 2.423 262 Q HA 0.616 4.956 4.340 0.001 0.000 0.278 262 Q C -1.918 174.195 176.000 0.188 0.000 1.097 262 Q CA -0.705 55.198 55.803 0.167 0.000 0.809 262 Q CB 3.054 31.855 28.738 0.106 0.000 1.391 262 Q HN 0.731 nan 8.270 nan 0.000 0.428 263 Y N 0.820 121.116 120.300 -0.007 0.000 2.421 263 Y HA 0.313 4.863 4.550 0.001 0.000 0.339 263 Y C -1.316 174.493 175.900 -0.152 0.000 0.996 263 Y CA -0.740 57.289 58.100 -0.117 0.000 1.046 263 Y CB 2.041 40.366 38.460 -0.224 0.000 1.226 263 Y HN 0.523 nan 8.280 nan 0.000 0.445 264 Q N 5.609 124.914 119.800 -0.824 0.000 2.465 264 Q HA 0.374 4.715 4.340 0.001 0.000 0.237 264 Q C -1.709 173.885 176.000 -0.676 0.000 1.051 264 Q CA -0.208 55.262 55.803 -0.555 0.000 0.874 264 Q CB -0.075 28.414 28.738 -0.415 0.000 1.207 264 Q HN 0.558 nan 8.270 nan 0.000 0.508 265 F N 1.539 121.336 119.950 -0.255 0.000 2.490 265 F HA 0.037 4.564 4.527 0.001 0.000 0.336 265 F C 1.383 177.112 175.800 -0.119 0.000 1.178 265 F CA 0.331 58.310 58.000 -0.035 0.000 1.301 265 F CB 0.720 39.792 39.000 0.121 0.000 1.175 265 F HN 0.572 nan 8.300 nan 0.000 0.593 266 D N 1.142 121.735 120.400 0.322 0.000 2.183 266 D HA -0.149 4.492 4.640 0.001 0.000 0.203 266 D C 1.898 178.308 176.300 0.184 0.000 0.969 266 D CA 1.250 55.359 54.000 0.182 0.000 0.842 266 D CB -0.234 40.690 40.800 0.207 0.000 0.957 266 D HN 0.460 nan 8.370 nan 0.000 0.484 267 F N -0.899 119.128 119.950 0.127 0.000 2.771 267 F HA 0.344 4.872 4.527 0.001 0.000 0.299 267 F C 1.456 177.287 175.800 0.052 0.000 1.177 267 F CA 0.467 58.529 58.000 0.104 0.000 1.450 267 F CB -0.357 38.720 39.000 0.129 0.000 1.114 267 F HN -0.017 nan 8.300 nan 0.000 0.587 268 G N 0.347 108.847 108.800 -0.501 0.000 2.192 268 G HA2 -0.171 3.790 3.960 0.001 0.000 0.193 268 G HA3 -0.171 3.790 3.960 0.001 0.000 0.193 268 G C -0.475 174.060 174.900 -0.608 0.000 0.999 268 G CA -0.178 44.582 45.100 -0.566 0.000 0.659 268 G HN 0.501 nan 8.290 nan 0.000 0.503 269 L N 1.275 122.086 121.223 -0.686 0.000 2.312 269 L HA 0.835 5.175 4.340 0.001 0.000 0.281 269 L C 0.538 177.431 176.870 0.037 0.000 1.070 269 L CA -0.782 53.919 54.840 -0.231 0.000 0.805 269 L CB 1.092 43.004 42.059 -0.245 0.000 1.174 269 L HN 0.224 nan 8.230 nan 0.000 0.434 270 R N 6.778 127.344 120.500 0.110 0.000 2.513 270 R HA 0.446 4.787 4.340 0.001 0.000 0.283 270 R C -2.772 173.623 176.300 0.157 0.000 1.535 270 R CA -1.595 54.589 56.100 0.141 0.000 1.315 270 R CB 0.967 31.357 30.300 0.150 0.000 1.163 270 R HN 0.444 nan 8.270 nan 0.000 0.573 271 P HA 0.013 nan 4.420 nan 0.000 0.269 271 P C -0.852 176.548 177.300 0.167 0.000 1.209 271 P CA 0.017 63.242 63.100 0.209 0.000 0.776 271 P CB 1.573 33.444 31.700 0.284 0.000 0.876 272 S N 2.570 118.356 115.700 0.143 0.000 2.614 272 S HA 0.587 5.057 4.470 0.001 0.000 0.288 272 S C -1.019 173.668 174.600 0.144 0.000 1.137 272 S CA -0.683 57.594 58.200 0.128 0.000 0.992 272 S CB 0.231 63.485 63.200 0.090 0.000 1.026 272 S HN 0.158 nan 8.310 nan 0.000 0.486 273 I N 3.708 124.370 120.570 0.154 0.000 2.436 273 I HA 0.761 4.932 4.170 0.001 0.000 0.289 273 I C 0.083 176.316 176.117 0.193 0.000 1.010 273 I CA -0.508 60.895 61.300 0.172 0.000 1.098 273 I CB 1.108 39.203 38.000 0.158 0.000 1.266 273 I HN 0.828 nan 8.210 nan 0.000 0.434 274 A N 6.258 129.216 122.820 0.231 0.000 2.549 274 A HA 0.741 5.062 4.320 0.001 0.000 0.297 274 A C -2.126 175.634 177.584 0.292 0.000 1.061 274 A CA -0.528 51.652 52.037 0.239 0.000 0.690 274 A CB 1.971 21.095 19.000 0.206 0.000 1.287 274 A HN 0.583 nan 8.150 nan 0.000 0.402 275 Y N 0.662 120.986 120.300 0.040 0.000 2.406 275 Y HA 0.696 5.247 4.550 0.001 0.000 0.340 275 Y C -0.675 175.037 175.900 -0.315 0.000 0.975 275 Y CA -0.162 57.827 58.100 -0.185 0.000 1.056 275 Y CB 2.317 40.684 38.460 -0.156 0.000 1.210 275 Y HN 0.626 nan 8.280 nan 0.000 0.448 276 T N 7.047 120.806 114.554 -1.324 0.000 2.928 276 T HA 0.385 4.736 4.350 0.001 0.000 0.296 276 T C -1.594 172.347 174.700 -1.264 0.000 1.000 276 T CA -0.908 60.508 62.100 -1.140 0.000 0.989 276 T CB 1.058 69.273 68.868 -1.088 0.000 1.005 276 T HN 0.574 nan 8.240 nan 0.000 0.442 277 K N 1.985 121.904 120.400 -0.801 0.000 2.565 277 K HA 0.569 4.889 4.320 0.001 0.000 0.249 277 K C -1.325 175.117 176.600 -0.264 0.000 0.958 277 K CA -0.511 55.469 56.287 -0.512 0.000 0.806 277 K CB 1.528 33.803 32.500 -0.374 0.000 1.194 277 K HN 0.543 nan 8.250 nan 0.000 0.434 278 S N 4.610 120.190 115.700 -0.200 0.000 2.707 278 S HA 0.348 4.819 4.470 0.001 0.000 0.312 278 S C -1.337 173.221 174.600 -0.071 0.000 1.116 278 S CA -0.856 57.273 58.200 -0.119 0.000 1.078 278 S CB 0.366 63.515 63.200 -0.085 0.000 0.997 278 S HN 0.615 nan 8.310 nan 0.000 0.477 279 K N 3.017 123.386 120.400 -0.053 0.000 2.221 279 K HA 0.825 5.146 4.320 0.001 0.000 0.258 279 K C -0.483 176.108 176.600 -0.015 0.000 0.944 279 K CA -0.897 55.376 56.287 -0.023 0.000 0.823 279 K CB 1.750 34.247 32.500 -0.005 0.000 1.113 279 K HN 0.425 nan 8.250 nan 0.000 0.431 280 A N 3.361 126.179 122.820 -0.004 0.000 2.306 280 A HA 0.422 4.743 4.320 0.001 0.000 0.314 280 A C -0.826 176.767 177.584 0.013 0.000 1.164 280 A CA -0.790 51.249 52.037 0.003 0.000 0.822 280 A CB 0.587 19.589 19.000 0.003 0.000 1.130 280 A HN 0.785 nan 8.150 nan 0.000 0.496 281 K N 1.240 121.651 120.400 0.019 0.000 2.324 281 K HA 0.455 4.776 4.320 0.001 0.000 0.253 281 K C -1.264 175.353 176.600 0.030 0.000 0.932 281 K CA -0.696 55.607 56.287 0.027 0.000 0.799 281 K CB 1.445 33.965 32.500 0.034 0.000 1.154 281 K HN 0.679 nan 8.250 nan 0.000 0.425 282 D N 0.093 120.511 120.400 0.030 0.000 3.091 282 D HA -0.128 4.513 4.640 0.001 0.000 0.216 282 D C -0.360 175.957 176.300 0.030 0.000 1.129 282 D CA 0.574 54.593 54.000 0.030 0.000 0.913 282 D CB -1.572 39.247 40.800 0.032 0.000 1.101 282 D HN 0.194 nan 8.370 nan 0.000 0.426 283 V N 2.498 122.428 119.914 0.027 0.000 2.442 283 V HA -0.096 4.025 4.120 0.001 0.000 0.272 283 V C 1.254 177.365 176.094 0.027 0.000 0.989 283 V CA 0.098 62.413 62.300 0.026 0.000 1.123 283 V CB 0.001 31.837 31.823 0.020 0.000 1.008 283 V HN 0.125 nan 8.190 nan 0.000 0.469 284 E N 5.060 125.277 120.200 0.028 0.000 3.288 284 E HA -0.087 4.264 4.350 0.001 0.000 0.237 284 E C 1.244 177.860 176.600 0.027 0.000 0.958 284 E CA 0.919 57.335 56.400 0.028 0.000 0.947 284 E CB -0.638 29.079 29.700 0.028 0.000 0.896 284 E HN 1.034 nan 8.360 nan 0.000 0.566 285 G N 3.211 112.027 108.800 0.027 0.000 2.659 285 G HA2 -0.350 3.611 3.960 0.001 0.000 0.212 285 G HA3 -0.350 3.611 3.960 0.001 0.000 0.212 285 G C 0.802 175.721 174.900 0.031 0.000 1.226 285 G CA 0.075 45.192 45.100 0.028 0.000 0.739 285 G HN 0.434 nan 8.290 nan 0.000 0.528 286 I N 2.236 122.827 120.570 0.036 0.000 2.333 286 I HA 0.408 4.579 4.170 0.001 0.000 0.246 286 I C 2.488 178.626 176.117 0.034 0.000 1.106 286 I CA 2.524 63.848 61.300 0.041 0.000 1.411 286 I CB -0.751 37.277 38.000 0.046 0.000 1.082 286 I HN 1.645 nan 8.210 nan 0.000 0.420 287 G N -0.122 108.696 108.800 0.031 0.000 3.298 287 G HA2 -0.229 3.731 3.960 0.001 0.000 0.260 287 G HA3 -0.229 3.731 3.960 0.001 0.000 0.260 287 G C -0.575 174.342 174.900 0.028 0.000 1.681 287 G CA 0.009 45.126 45.100 0.029 0.000 1.094 287 G HN 0.271 nan 8.290 nan 0.000 0.575 288 D N 0.893 121.311 120.400 0.029 0.000 2.344 288 D HA 0.626 5.266 4.640 0.001 0.000 0.239 288 D C -0.180 176.136 176.300 0.027 0.000 1.064 288 D CA 0.047 54.064 54.000 0.027 0.000 0.829 288 D CB 1.919 42.736 40.800 0.029 0.000 1.129 288 D HN 0.619 nan 8.370 nan 0.000 0.506 289 V N 1.562 121.489 119.914 0.021 0.000 2.760 289 V HA 0.346 4.466 4.120 0.001 0.000 0.309 289 V C -0.594 175.505 176.094 0.009 0.000 1.077 289 V CA -1.106 61.206 62.300 0.020 0.000 0.910 289 V CB 2.324 34.158 31.823 0.020 0.000 1.008 289 V HN 0.306 nan 8.190 nan 0.000 0.424 290 D N 2.888 123.293 120.400 0.008 0.000 2.312 290 D HA 0.414 5.055 4.640 0.001 0.000 0.252 290 D C 0.870 177.166 176.300 -0.007 0.000 1.150 290 D CA -0.040 53.956 54.000 -0.006 0.000 0.870 290 D CB 1.852 42.645 40.800 -0.010 0.000 1.153 290 D HN 0.415 nan 8.370 nan 0.000 0.457 291 L N 1.160 122.376 121.223 -0.011 0.000 2.221 291 L HA 0.150 4.490 4.340 0.001 0.000 0.202 291 L C 0.437 177.317 176.870 0.016 0.000 1.074 291 L CA 0.517 55.360 54.840 0.004 0.000 0.795 291 L CB 0.144 42.215 42.059 0.020 0.000 0.960 291 L HN 0.128 nan 8.230 nan 0.000 0.458 292 V N 0.063 119.965 119.914 -0.019 0.000 2.760 292 V HA 0.495 4.616 4.120 0.001 0.000 0.309 292 V C -1.187 174.802 176.094 -0.175 0.000 1.077 292 V CA -0.691 61.591 62.300 -0.030 0.000 0.910 292 V CB 1.983 33.788 31.823 -0.030 0.000 1.008 292 V HN 0.237 nan 8.190 nan 0.000 0.424 293 N N 3.453 122.035 118.700 -0.196 0.000 2.839 293 N HA 0.460 5.201 4.740 0.001 0.000 0.258 293 N C -1.702 173.638 175.510 -0.284 0.000 1.150 293 N CA -0.391 52.448 53.050 -0.352 0.000 0.957 293 N CB 1.689 40.067 38.487 -0.182 0.000 1.560 293 N HN 0.738 nan 8.380 nan 0.000 0.588 294 Y N 0.874 120.875 120.300 -0.498 0.000 2.662 294 Y HA 0.649 5.200 4.550 0.001 0.000 0.334 294 Y C -2.086 173.497 175.900 -0.528 0.000 1.185 294 Y CA -1.483 56.360 58.100 -0.429 0.000 1.074 294 Y CB 0.444 38.627 38.460 -0.462 0.000 1.330 294 Y HN 0.119 nan 8.280 nan 0.000 0.458 295 F N 1.892 121.973 119.950 0.218 0.000 2.443 295 F HA 0.542 5.070 4.527 0.001 0.000 0.335 295 F C 0.165 176.044 175.800 0.132 0.000 1.104 295 F CA -0.596 57.535 58.000 0.219 0.000 1.013 295 F CB 1.849 40.940 39.000 0.151 0.000 1.136 295 F HN 0.556 nan 8.300 nan 0.000 0.470 296 E N 3.046 123.444 120.200 0.330 0.000 2.165 296 E HA 0.478 4.828 4.350 0.001 0.000 0.266 296 E C -1.840 174.860 176.600 0.166 0.000 0.889 296 E CA -0.448 56.038 56.400 0.143 0.000 0.756 296 E CB 2.039 31.826 29.700 0.145 0.000 1.131 296 E HN 0.431 nan 8.360 nan 0.000 0.411 297 V N 3.494 123.492 119.914 0.140 0.000 2.444 297 V HA 0.808 4.929 4.120 0.001 0.000 0.294 297 V C 0.333 176.547 176.094 0.200 0.000 1.022 297 V CA -0.245 62.163 62.300 0.180 0.000 0.850 297 V CB 1.486 33.431 31.823 0.204 0.000 0.992 297 V HN 0.748 nan 8.190 nan 0.000 0.426 298 G N 3.051 111.951 108.800 0.166 0.000 2.608 298 G HA2 0.870 4.831 3.960 0.001 0.000 0.291 298 G HA3 0.870 4.831 3.960 0.001 0.000 0.291 298 G C -1.584 173.393 174.900 0.129 0.000 1.425 298 G CA -0.064 45.129 45.100 0.155 0.000 0.787 298 G HN 1.162 nan 8.290 nan 0.000 0.484 299 A N -0.338 122.554 122.820 0.120 0.000 2.517 299 A HA 0.832 5.153 4.320 0.001 0.000 0.297 299 A C -0.511 177.121 177.584 0.080 0.000 1.050 299 A CA -0.460 51.639 52.037 0.103 0.000 0.694 299 A CB 1.656 20.727 19.000 0.118 0.000 1.277 299 A HN 0.963 nan 8.150 nan 0.000 0.400 300 T N 1.635 116.194 114.554 0.008 0.000 2.824 300 T HA 0.515 4.866 4.350 0.001 0.000 0.280 300 T C -1.157 173.404 174.700 -0.232 0.000 0.995 300 T CA 0.085 62.103 62.100 -0.135 0.000 1.009 300 T CB 0.711 69.370 68.868 -0.349 0.000 0.955 300 T HN 0.518 nan 8.240 nan 0.000 0.452 301 Y N 3.063 123.115 120.300 -0.415 0.000 2.334 301 Y HA 0.473 5.024 4.550 0.001 0.000 0.336 301 Y C -1.417 174.112 175.900 -0.620 0.000 0.960 301 Y CA -1.295 56.532 58.100 -0.455 0.000 1.164 301 Y CB 0.614 38.831 38.460 -0.405 0.000 1.155 301 Y HN 0.619 nan 8.280 nan 0.000 0.478 302 Y N 7.214 127.006 120.300 -0.847 0.000 2.454 302 Y HA 0.199 4.749 4.550 0.001 0.000 0.345 302 Y C 0.331 175.792 175.900 -0.732 0.000 0.970 302 Y CA -0.573 57.181 58.100 -0.577 0.000 1.204 302 Y CB 0.199 38.448 38.460 -0.351 0.000 1.122 302 Y HN 0.684 nan 8.280 nan 0.000 0.514 303 F N 1.372 121.256 119.950 -0.110 0.000 2.171 303 F HA -0.201 4.327 4.527 0.001 0.000 0.300 303 F C 0.837 176.645 175.800 0.013 0.000 1.090 303 F CA 1.173 59.187 58.000 0.024 0.000 1.293 303 F CB -0.252 38.835 39.000 0.145 0.000 1.013 303 F HN 0.605 nan 8.300 nan 0.000 0.486 304 N N -1.453 117.370 118.700 0.205 0.000 3.593 304 N HA 0.063 4.804 4.740 0.001 0.000 0.357 304 N C -0.034 175.525 175.510 0.082 0.000 1.518 304 N CA -0.388 52.725 53.050 0.105 0.000 0.823 304 N CB -0.027 38.525 38.487 0.108 0.000 2.346 304 N HN -0.065 nan 8.380 nan 0.000 0.521 305 K N -0.894 119.524 120.400 0.031 0.000 2.418 305 K HA 0.273 4.594 4.320 0.001 0.000 0.195 305 K C 0.131 176.733 176.600 0.003 0.000 1.035 305 K CA 0.984 57.268 56.287 -0.006 0.000 1.003 305 K CB -0.255 32.224 32.500 -0.036 0.000 0.793 305 K HN 0.437 nan 8.250 nan 0.000 0.494 306 N N -0.593 118.119 118.700 0.019 0.000 2.510 306 N HA 0.103 4.844 4.740 0.001 0.000 0.186 306 N C -0.124 175.357 175.510 -0.049 0.000 1.051 306 N CA -0.145 52.857 53.050 -0.080 0.000 0.877 306 N CB 0.333 38.777 38.487 -0.072 0.000 1.183 306 N HN 0.028 nan 8.380 nan 0.000 0.443 307 M N 0.525 120.207 119.600 0.136 0.000 2.705 307 M HA 0.492 4.972 4.480 0.001 0.000 0.311 307 M C -1.329 175.182 176.300 0.352 0.000 1.214 307 M CA -0.573 54.884 55.300 0.261 0.000 0.920 307 M CB 1.774 34.551 32.600 0.294 0.000 1.687 307 M HN 0.108 nan 8.290 nan 0.000 0.481 308 S N 0.023 115.959 115.700 0.394 0.000 2.712 308 S HA 0.669 5.140 4.470 0.001 0.000 0.279 308 S C -1.073 173.634 174.600 0.179 0.000 1.025 308 S CA -0.463 57.855 58.200 0.196 0.000 0.861 308 S CB 0.306 63.457 63.200 -0.083 0.000 1.091 308 S HN 1.149 nan 8.310 nan 0.000 0.457 309 T N -0.729 113.863 114.554 0.065 0.000 2.865 309 T HA 0.906 5.256 4.350 0.001 0.000 0.294 309 T C -1.208 173.492 174.700 -0.001 0.000 1.119 309 T CA -0.708 61.390 62.100 -0.002 0.000 1.007 309 T CB 1.441 70.345 68.868 0.060 0.000 1.225 309 T HN 2.079 nan 8.240 nan 0.000 0.515 310 Y N -1.885 118.401 120.300 -0.022 0.000 2.592 310 Y HA 0.739 5.290 4.550 0.001 0.000 0.334 310 Y C -1.993 173.914 175.900 0.012 0.000 1.136 310 Y CA -1.646 56.431 58.100 -0.038 0.000 1.042 310 Y CB 0.799 39.210 38.460 -0.081 0.000 1.325 310 Y HN 0.558 nan 8.280 nan 0.000 0.457 311 V N 2.553 122.605 119.914 0.230 0.000 2.444 311 V HA 0.405 4.526 4.120 0.001 0.000 0.294 311 V C -1.247 174.993 176.094 0.242 0.000 1.022 311 V CA -0.388 62.032 62.300 0.200 0.000 0.850 311 V CB 1.408 33.298 31.823 0.111 0.000 0.992 311 V HN 0.800 nan 8.190 nan 0.000 0.426 312 D N 3.178 123.737 120.400 0.265 0.000 2.408 312 D HA 0.379 5.019 4.640 0.001 0.000 0.243 312 D C -1.535 174.978 176.300 0.355 0.000 1.075 312 D CA -0.240 53.895 54.000 0.226 0.000 0.832 312 D CB 1.453 42.281 40.800 0.047 0.000 1.162 312 D HN 0.435 nan 8.370 nan 0.000 0.515 313 Y N 5.342 125.728 120.300 0.144 0.000 2.326 313 Y HA 0.415 4.966 4.550 0.001 0.000 0.331 313 Y C -1.259 174.642 175.900 0.001 0.000 0.962 313 Y CA -1.268 56.890 58.100 0.095 0.000 1.167 313 Y CB 0.647 39.152 38.460 0.075 0.000 1.148 313 Y HN 0.237 nan 8.280 nan 0.000 0.463 314 I N 8.304 128.601 120.570 -0.454 0.000 2.312 314 I HA 0.262 4.433 4.170 0.001 0.000 0.290 314 I C -0.132 175.512 176.117 -0.788 0.000 1.008 314 I CA -0.659 60.194 61.300 -0.745 0.000 1.226 314 I CB 1.012 38.315 38.000 -1.162 0.000 1.371 314 I HN 0.601 nan 8.210 nan 0.000 0.468 315 I N 6.018 126.242 120.570 -0.576 0.000 2.256 315 I HA 0.117 4.288 4.170 0.001 0.000 0.294 315 I C 0.665 176.717 176.117 -0.109 0.000 1.127 315 I CA -0.346 60.755 61.300 -0.331 0.000 1.247 315 I CB -0.151 37.770 38.000 -0.133 0.000 1.460 315 I HN 0.430 nan 8.210 nan 0.000 0.511 316 N N 5.205 123.824 118.700 -0.135 0.000 2.438 316 N HA -0.014 4.727 4.740 0.001 0.000 0.267 316 N C 0.821 176.352 175.510 0.036 0.000 1.222 316 N CA 0.279 53.297 53.050 -0.052 0.000 0.930 316 N CB 0.864 39.328 38.487 -0.038 0.000 1.083 316 N HN 0.403 nan 8.380 nan 0.000 0.476 317 Q N 2.358 122.190 119.800 0.053 0.000 2.403 317 Q HA 0.175 4.516 4.340 0.001 0.000 0.203 317 Q C 0.116 176.145 176.000 0.048 0.000 0.932 317 Q CA 0.025 55.873 55.803 0.075 0.000 0.945 317 Q CB 0.400 29.178 28.738 0.068 0.000 1.045 317 Q HN 0.585 nan 8.270 nan 0.000 0.511 318 I N 3.026 123.618 120.570 0.038 0.000 2.588 318 I HA -0.021 4.150 4.170 0.001 0.000 0.283 318 I C 0.805 176.951 176.117 0.049 0.000 1.119 318 I CA -0.072 61.252 61.300 0.040 0.000 1.419 318 I CB 0.437 38.464 38.000 0.044 0.000 1.394 318 I HN 0.136 nan 8.210 nan 0.000 0.562 319 D N 3.573 124.003 120.400 0.050 0.000 2.440 319 D HA 0.124 4.765 4.640 0.001 0.000 0.258 319 D C 0.683 177.018 176.300 0.058 0.000 1.092 319 D CA -0.435 53.597 54.000 0.054 0.000 1.016 319 D CB 1.126 41.958 40.800 0.053 0.000 1.141 319 D HN 0.460 nan 8.370 nan 0.000 0.552 320 S N -0.987 114.749 115.700 0.060 0.000 2.603 320 S HA -0.090 4.380 4.470 0.001 0.000 0.229 320 S C 0.477 175.129 174.600 0.086 0.000 0.972 320 S CA 0.258 58.500 58.200 0.070 0.000 0.935 320 S CB -0.162 63.075 63.200 0.062 0.000 0.769 320 S HN 0.392 nan 8.310 nan 0.000 0.536 321 D N 1.949 122.395 120.400 0.077 0.000 2.342 321 D HA 0.134 4.775 4.640 0.001 0.000 0.221 321 D C 0.085 176.448 176.300 0.105 0.000 1.101 321 D CA -0.093 53.956 54.000 0.082 0.000 0.837 321 D CB -0.424 40.410 40.800 0.057 0.000 0.938 321 D HN 0.404 nan 8.370 nan 0.000 0.508 322 N N 1.821 120.584 118.700 0.106 0.000 2.411 322 N HA -0.102 4.639 4.740 0.001 0.000 0.261 322 N C 1.068 176.673 175.510 0.158 0.000 1.248 322 N CA 0.209 53.316 53.050 0.095 0.000 0.885 322 N CB 0.717 39.236 38.487 0.054 0.000 1.062 322 N HN -0.135 nan 8.380 nan 0.000 0.471 323 K N 3.767 124.248 120.400 0.136 0.000 2.362 323 K HA -0.029 4.292 4.320 0.001 0.000 0.200 323 K C 1.336 178.053 176.600 0.196 0.000 1.046 323 K CA 0.709 57.113 56.287 0.195 0.000 0.952 323 K CB 0.182 32.751 32.500 0.115 0.000 0.753 323 K HN 0.630 nan 8.250 nan 0.000 0.466 324 L N -1.008 120.236 121.223 0.035 0.000 2.590 324 L HA 0.140 4.481 4.340 0.001 0.000 0.227 324 L C 0.965 177.621 176.870 -0.356 0.000 1.099 324 L CA 0.444 55.218 54.840 -0.110 0.000 0.872 324 L CB 0.203 42.215 42.059 -0.078 0.000 1.088 324 L HN 0.325 nan 8.230 nan 0.000 0.479 325 G N 0.524 109.135 108.800 -0.316 0.000 2.141 325 G HA2 -0.231 3.730 3.960 0.001 0.000 0.231 325 G HA3 -0.231 3.730 3.960 0.001 0.000 0.231 325 G C 0.233 175.015 174.900 -0.196 0.000 0.984 325 G CA -0.062 44.786 45.100 -0.419 0.000 0.660 325 G HN 0.043 nan 8.290 nan 0.000 0.525 326 V N 1.397 121.243 119.914 -0.113 0.000 2.557 326 V HA 0.405 4.526 4.120 0.001 0.000 0.301 326 V C 1.817 177.895 176.094 -0.027 0.000 1.026 326 V CA 0.574 62.837 62.300 -0.061 0.000 1.137 326 V CB 0.551 32.360 31.823 -0.024 0.000 0.917 326 V HN 1.002 nan 8.190 nan 0.000 0.484 327 G N 3.988 112.773 108.800 -0.026 0.000 2.368 327 G HA2 0.186 4.147 3.960 0.001 0.000 0.233 327 G HA3 0.186 4.147 3.960 0.001 0.000 0.233 327 G C 0.864 175.787 174.900 0.038 0.000 1.267 327 G CA 0.290 45.391 45.100 0.002 0.000 0.873 327 G HN 1.145 nan 8.290 nan 0.000 0.539 328 S N 0.083 115.810 115.700 0.044 0.000 2.603 328 S HA 0.178 4.649 4.470 0.001 0.000 0.232 328 S C 0.159 174.790 174.600 0.053 0.000 1.016 328 S CA -0.346 57.885 58.200 0.052 0.000 0.976 328 S CB 0.577 63.809 63.200 0.052 0.000 0.921 328 S HN 0.472 nan 8.310 nan 0.000 0.516 329 D N 2.537 122.970 120.400 0.055 0.000 2.348 329 D HA 0.455 5.096 4.640 0.001 0.000 0.249 329 D C -0.618 175.711 176.300 0.047 0.000 1.110 329 D CA -0.140 53.894 54.000 0.057 0.000 0.967 329 D CB 0.803 41.642 40.800 0.064 0.000 1.139 329 D HN 0.137 nan 8.370 nan 0.000 0.466 330 D N -0.465 119.964 120.400 0.049 0.000 2.312 330 D HA 0.431 5.071 4.640 0.001 0.000 0.248 330 D C -0.349 175.991 176.300 0.066 0.000 1.086 330 D CA 0.157 54.164 54.000 0.011 0.000 0.948 330 D CB 0.899 41.738 40.800 0.065 0.000 1.162 330 D HN 0.026 nan 8.370 nan 0.000 0.446 331 T N 0.113 114.675 114.554 0.013 0.000 2.991 331 T HA 0.413 4.764 4.350 0.001 0.000 0.303 331 T C -0.668 174.157 174.700 0.207 0.000 1.015 331 T CA -0.612 61.536 62.100 0.080 0.000 1.007 331 T CB 1.375 70.209 68.868 -0.057 0.000 1.034 331 T HN -0.009 nan 8.240 nan 0.000 0.446 332 V N 2.407 122.531 119.914 0.349 0.000 2.483 332 V HA 0.849 4.970 4.120 0.001 0.000 0.295 332 V C 0.062 176.379 176.094 0.372 0.000 1.035 332 V CA -0.790 61.764 62.300 0.423 0.000 0.896 332 V CB 1.547 33.567 31.823 0.329 0.000 0.986 332 V HN 1.088 nan 8.190 nan 0.000 0.447 333 A N 4.496 127.504 122.820 0.313 0.000 2.331 333 A HA 0.854 5.175 4.320 0.001 0.000 0.320 333 A C -0.923 176.813 177.584 0.253 0.000 1.138 333 A CA -0.529 51.632 52.037 0.206 0.000 0.790 333 A CB 1.549 20.485 19.000 -0.106 0.000 1.206 333 A HN 0.649 nan 8.150 nan 0.000 0.470 334 V N 1.936 122.010 119.914 0.266 0.000 2.409 334 V HA 0.763 4.883 4.120 0.001 0.000 0.291 334 V C 0.579 176.624 176.094 -0.081 0.000 1.020 334 V CA 0.018 62.389 62.300 0.119 0.000 0.848 334 V CB 1.654 33.628 31.823 0.253 0.000 0.990 334 V HN 1.216 nan 8.190 nan 0.000 0.430 335 G N 3.746 112.239 108.800 -0.510 0.000 2.571 335 G HA2 0.767 4.728 3.960 0.001 0.000 0.304 335 G HA3 0.767 4.728 3.960 0.001 0.000 0.304 335 G C -1.512 173.071 174.900 -0.530 0.000 1.314 335 G CA -0.544 44.132 45.100 -0.707 0.000 0.975 335 G HN 0.727 nan 8.290 nan 0.000 0.485 336 I N 2.107 122.538 120.570 -0.231 0.000 2.476 336 I HA 0.517 4.688 4.170 0.001 0.000 0.281 336 I C -1.293 174.827 176.117 0.005 0.000 1.040 336 I CA -0.775 60.485 61.300 -0.066 0.000 1.094 336 I CB 1.487 39.487 38.000 -0.000 0.000 1.219 336 I HN 0.187 nan 8.210 nan 0.000 0.450 337 V N 8.257 128.212 119.914 0.068 0.000 2.378 337 V HA 0.315 4.436 4.120 0.001 0.000 0.288 337 V C -0.684 175.506 176.094 0.161 0.000 1.016 337 V CA -0.557 61.804 62.300 0.101 0.000 0.840 337 V CB 1.422 33.323 31.823 0.130 0.000 0.994 337 V HN 0.616 nan 8.190 nan 0.000 0.431 338 Y N 5.328 125.661 120.300 0.055 0.000 2.376 338 Y HA 0.717 5.268 4.550 0.001 0.000 0.325 338 Y C 0.040 175.998 175.900 0.097 0.000 1.199 338 Y CA -0.289 57.862 58.100 0.086 0.000 1.206 338 Y CB 1.439 39.945 38.460 0.077 0.000 1.229 338 Y HN 0.736 nan 8.280 nan 0.000 0.480 339 Q N 5.031 124.322 119.800 -0.847 0.000 2.527 339 Q HA 0.462 4.802 4.340 0.001 0.000 0.280 339 Q C -2.087 173.613 176.000 -0.500 0.000 0.977 339 Q CA -0.914 54.606 55.803 -0.472 0.000 0.837 339 Q CB 2.097 30.706 28.738 -0.215 0.000 1.454 339 Q HN 0.683 nan 8.270 nan 0.000 0.387 340 F N 0.000 119.826 119.950 -0.206 0.000 2.286 340 F HA 0.000 4.528 4.527 0.001 0.000 0.279 340 F CA 0.000 57.960 58.000 -0.067 0.000 1.383 340 F CB 0.000 39.043 39.000 0.071 0.000 1.145 340 F HN 0.000 nan 8.300 nan 0.000 0.574