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 2vtu_1_L DATA FIRST_RESID 1 DATA SEQUENCE ASNFTQFVLV DNGGTGDVTV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ DATA SEQUENCE SSAQNRKYTI KVEVPKVATQ TVGGVELPVA AWRSYLNMEL TIPIFATNSD DATA SEQUENCE CELIVKAMQG LLKDGNPIPS AIAANSGIYA NFTQFVLVDN GGTGDVTVAP DATA SEQUENCE SNFANGVAEW ISSNSRSQAY KVTCSVRQSS AQNRKYTIKV EVPKVATQTV DATA SEQUENCE GGVELPVAAW RSYLNMELTI PIFATNSDCE LIVKAMQGLL KDGNPIPSAI DATA SEQUENCE AANSGIY 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 0.000 177.612 177.584 0.047 0.000 1.274 1 A CA 0.000 52.059 52.037 0.037 0.000 0.836 1 A CB 0.000 19.029 19.000 0.049 0.000 0.831 2 S N 1.728 117.458 115.700 0.051 0.000 2.649 2 S HA 0.447 4.917 4.470 -0.000 0.000 0.274 2 S C -0.232 174.427 174.600 0.098 0.000 1.176 2 S CA -0.592 57.651 58.200 0.073 0.000 0.988 2 S CB 1.152 64.390 63.200 0.064 0.000 1.071 2 S HN 1.038 nan 8.310 nan 0.000 0.478 3 N N 0.669 119.462 118.700 0.155 0.000 2.448 3 N HA 0.661 5.401 4.740 -0.000 0.000 0.274 3 N C -0.144 175.574 175.510 0.348 0.000 1.239 3 N CA -0.900 52.276 53.050 0.210 0.000 0.982 3 N CB 0.554 39.221 38.487 0.300 0.000 1.199 3 N HN 0.533 nan 8.380 nan 0.000 0.576 4 F N -0.751 119.326 119.950 0.211 0.000 2.905 4 F HA -0.248 4.279 4.527 -0.000 0.000 0.311 4 F C -1.072 174.932 175.800 0.342 0.000 1.005 4 F CA 0.258 58.473 58.000 0.357 0.000 1.029 4 F CB -1.296 37.849 39.000 0.241 0.000 1.151 4 F HN 0.615 nan 8.300 nan 0.000 0.805 5 T N 0.141 114.946 114.554 0.418 0.000 2.762 5 T HA 0.234 4.584 4.350 -0.000 0.000 0.272 5 T C -0.366 174.499 174.700 0.275 0.000 0.982 5 T CA -0.685 61.608 62.100 0.321 0.000 1.013 5 T CB 1.478 70.456 68.868 0.184 0.000 1.309 5 T HN 0.294 nan 8.240 nan 0.000 0.572 6 Q N 1.250 121.127 119.800 0.129 0.000 2.275 6 Q HA 0.203 4.543 4.340 -0.000 0.000 0.293 6 Q C -1.030 174.970 176.000 0.001 0.000 1.129 6 Q CA 0.201 55.995 55.803 -0.015 0.000 0.971 6 Q CB -0.341 28.388 28.738 -0.016 0.000 1.098 6 Q HN 0.501 nan 8.270 nan 0.000 0.386 7 F N 1.227 121.134 119.950 -0.071 0.000 2.712 7 F HA 0.843 5.369 4.527 -0.001 0.000 0.367 7 F C -1.009 174.711 175.800 -0.132 0.000 1.132 7 F CA -1.341 56.586 58.000 -0.122 0.000 1.066 7 F CB 0.619 39.503 39.000 -0.193 0.000 1.416 7 F HN 0.062 nan 8.300 nan 0.000 0.515 8 V N 1.136 121.200 119.914 0.250 0.000 2.919 8 V HA 0.551 4.671 4.120 -0.000 0.000 0.316 8 V C -0.500 175.681 176.094 0.145 0.000 1.077 8 V CA -0.345 62.010 62.300 0.091 0.000 0.977 8 V CB 1.541 33.370 31.823 0.011 0.000 1.039 8 V HN 0.922 nan 8.190 nan 0.000 0.441 9 L N 2.789 124.022 121.223 0.017 0.000 3.647 9 L HA 0.563 4.903 4.340 -0.000 0.000 0.218 9 L C -0.294 176.543 176.870 -0.056 0.000 1.339 9 L CA 0.615 55.454 54.840 -0.003 0.000 1.749 9 L CB 0.792 42.859 42.059 0.013 0.000 1.942 9 L HN 0.349 nan 8.230 nan 0.000 0.740 10 V N 3.032 122.886 119.914 -0.100 0.000 2.432 10 V HA 0.493 4.613 4.120 -0.000 0.000 0.271 10 V C -0.956 175.077 176.094 -0.102 0.000 1.046 10 V CA -0.475 61.774 62.300 -0.086 0.000 0.945 10 V CB 0.730 32.510 31.823 -0.071 0.000 0.992 10 V HN 0.463 nan 8.190 nan 0.000 0.471 11 D N 3.546 123.910 120.400 -0.059 0.000 2.583 11 D HA 0.451 5.091 4.640 -0.000 0.000 0.248 11 D C -1.106 175.178 176.300 -0.027 0.000 1.209 11 D CA -0.577 53.392 54.000 -0.052 0.000 0.848 11 D CB 2.646 43.414 40.800 -0.052 0.000 1.431 11 D HN 0.569 nan 8.370 nan 0.000 0.436 12 N N -0.286 118.401 118.700 -0.021 0.000 2.600 12 N HA 0.435 5.175 4.740 -0.000 0.000 0.272 12 N C -0.034 175.470 175.510 -0.009 0.000 1.095 12 N CA 0.313 53.357 53.050 -0.010 0.000 0.993 12 N CB 1.498 39.986 38.487 0.002 0.000 1.603 12 N HN 0.661 nan 8.380 nan 0.000 0.526 13 G N 1.833 110.627 108.800 -0.010 0.000 2.668 13 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.266 13 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.266 13 G C 0.255 175.148 174.900 -0.012 0.000 1.328 13 G CA -0.180 44.915 45.100 -0.009 0.000 0.911 13 G HN 1.194 nan 8.290 nan 0.000 0.567 14 G N -1.600 107.194 108.800 -0.010 0.000 3.288 14 G HA2 0.611 4.571 3.960 -0.000 0.000 0.337 14 G HA3 0.611 4.571 3.960 -0.000 0.000 0.337 14 G C 0.274 175.168 174.900 -0.010 0.000 1.142 14 G CA 1.279 46.371 45.100 -0.012 0.000 1.304 14 G HN 1.286 nan 8.290 nan 0.000 0.475 15 T N 1.010 115.557 114.554 -0.011 0.000 3.536 15 T HA 0.384 4.733 4.350 -0.000 0.000 0.242 15 T C 1.040 175.732 174.700 -0.013 0.000 0.980 15 T CA 0.929 63.023 62.100 -0.009 0.000 1.132 15 T CB -0.105 68.761 68.868 -0.002 0.000 1.185 15 T HN 0.543 nan 8.240 nan 0.000 0.374 16 G N 2.438 111.229 108.800 -0.014 0.000 2.372 16 G HA2 0.583 4.543 3.960 -0.000 0.000 0.323 16 G HA3 0.583 4.543 3.960 -0.000 0.000 0.323 16 G C -1.310 173.564 174.900 -0.043 0.000 1.152 16 G CA -0.384 44.703 45.100 -0.020 0.000 0.906 16 G HN 0.369 nan 8.290 nan 0.000 0.460 17 D N 0.388 120.754 120.400 -0.056 0.000 2.387 17 D HA 0.464 5.104 4.640 -0.000 0.000 0.255 17 D C 0.029 176.244 176.300 -0.141 0.000 1.081 17 D CA -0.391 53.557 54.000 -0.088 0.000 0.994 17 D CB 2.251 43.007 40.800 -0.074 0.000 1.127 17 D HN 0.099 nan 8.370 nan 0.000 0.513 18 V N 0.790 120.584 119.914 -0.201 0.000 2.502 18 V HA 0.099 4.219 4.120 -0.000 0.000 0.261 18 V C 0.038 175.961 176.094 -0.286 0.000 0.996 18 V CA -0.726 61.376 62.300 -0.329 0.000 1.095 18 V CB 0.458 31.926 31.823 -0.592 0.000 1.325 18 V HN 0.635 nan 8.190 nan 0.000 0.574 19 T N -0.458 113.969 114.554 -0.210 0.000 2.769 19 T HA 0.411 4.761 4.350 -0.000 0.000 0.293 19 T C -0.075 174.436 174.700 -0.316 0.000 0.931 19 T CA -0.276 61.684 62.100 -0.235 0.000 1.139 19 T CB 1.030 69.810 68.868 -0.148 0.000 0.881 19 T HN 0.160 nan 8.240 nan 0.000 0.532 20 V N 3.575 123.126 119.914 -0.607 0.000 2.304 20 V HA 0.582 4.702 4.120 -0.000 0.000 0.262 20 V C 0.976 176.718 176.094 -0.585 0.000 1.061 20 V CA -0.994 60.900 62.300 -0.678 0.000 0.872 20 V CB -0.620 30.573 31.823 -1.051 0.000 1.077 20 V HN 1.208 nan 8.190 nan 0.000 0.480 21 A N 7.940 130.658 122.820 -0.169 0.000 2.280 21 A HA 0.814 5.133 4.320 -0.000 0.000 0.268 21 A C -2.384 175.334 177.584 0.223 0.000 1.111 21 A CA -1.313 50.737 52.037 0.023 0.000 0.814 21 A CB 0.195 19.215 19.000 0.034 0.000 1.093 21 A HN 0.627 nan 8.150 nan 0.000 0.498 22 P HA 0.407 nan 4.420 nan 0.000 0.280 22 P C 0.306 177.733 177.300 0.212 0.000 1.272 22 P CA 0.402 63.748 63.100 0.410 0.000 0.819 22 P CB 1.552 33.565 31.700 0.520 0.000 1.122 23 S N -1.418 114.376 115.700 0.157 0.000 4.696 23 S HA 0.217 4.687 4.470 -0.000 0.000 0.185 23 S C -0.052 174.560 174.600 0.019 0.000 1.139 23 S CA -0.012 58.232 58.200 0.073 0.000 1.227 23 S CB -0.393 62.857 63.200 0.083 0.000 1.682 23 S HN 0.456 nan 8.310 nan 0.000 0.551 24 N N -0.645 118.063 118.700 0.012 0.000 2.525 24 N HA 0.660 5.400 4.740 -0.000 0.000 0.270 24 N C -1.414 174.118 175.510 0.038 0.000 1.321 24 N CA -0.711 52.342 53.050 0.006 0.000 0.797 24 N CB 1.746 40.239 38.487 0.011 0.000 1.529 24 N HN 0.331 nan 8.380 nan 0.000 0.491 25 F N 0.542 120.409 119.950 -0.138 0.000 3.087 25 F HA 0.496 5.023 4.527 -0.000 0.000 0.371 25 F C 0.189 175.941 175.800 -0.080 0.000 1.144 25 F CA -0.011 57.908 58.000 -0.136 0.000 1.030 25 F CB 0.209 39.080 39.000 -0.215 0.000 1.366 25 F HN 0.601 nan 8.300 nan 0.000 0.522 26 A N 1.570 124.419 122.820 0.048 0.000 2.602 26 A HA -0.054 4.266 4.320 -0.000 0.000 0.257 26 A C 0.893 178.447 177.584 -0.050 0.000 0.973 26 A CA 1.510 53.556 52.037 0.015 0.000 0.862 26 A CB -1.044 17.954 19.000 -0.003 0.000 0.855 26 A HN 0.784 nan 8.150 nan 0.000 0.492 27 N N -0.127 118.568 118.700 -0.009 0.000 2.747 27 N HA -0.131 4.608 4.740 -0.000 0.000 0.249 27 N C 0.544 175.988 175.510 -0.110 0.000 1.107 27 N CA 1.904 54.932 53.050 -0.036 0.000 0.707 27 N CB -1.249 37.212 38.487 -0.044 0.000 1.054 27 N HN 2.344 nan 8.380 nan 0.000 0.555 28 G N -1.091 107.593 108.800 -0.193 0.000 2.368 28 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.290 28 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.290 28 G C -0.446 174.013 174.900 -0.736 0.000 1.098 28 G CA 0.042 44.872 45.100 -0.450 0.000 1.073 28 G HN 0.707 nan 8.290 nan 0.000 0.511 29 V N 0.085 119.304 119.914 -1.158 0.000 2.637 29 V HA 0.664 4.784 4.120 -0.000 0.000 0.274 29 V C 0.673 176.369 176.094 -0.664 0.000 1.004 29 V CA -0.635 61.264 62.300 -0.668 0.000 0.894 29 V CB 0.968 32.610 31.823 -0.301 0.000 1.046 29 V HN 1.631 nan 8.190 nan 0.000 0.467 30 A N 3.453 125.966 122.820 -0.511 0.000 2.492 30 A HA 0.612 4.932 4.320 -0.000 0.000 0.236 30 A C 0.105 177.610 177.584 -0.132 0.000 1.078 30 A CA 0.419 52.435 52.037 -0.034 0.000 0.773 30 A CB 0.496 19.582 19.000 0.143 0.000 1.023 30 A HN 0.894 nan 8.150 nan 0.000 0.504 31 E N 0.194 120.284 120.200 -0.184 0.000 2.388 31 E HA 0.381 4.730 4.350 -0.000 0.000 0.289 31 E C -1.975 174.570 176.600 -0.091 0.000 0.944 31 E CA -0.492 55.865 56.400 -0.072 0.000 0.792 31 E CB 1.067 30.780 29.700 0.022 0.000 1.239 31 E HN 0.709 nan 8.360 nan 0.000 0.412 32 W N 5.417 126.852 121.300 0.225 0.000 2.702 32 W HA 0.530 5.190 4.660 -0.000 0.000 0.331 32 W C -0.672 175.896 176.519 0.082 0.000 1.049 32 W CA -0.713 56.722 57.345 0.150 0.000 1.230 32 W CB 1.561 31.081 29.460 0.101 0.000 1.408 32 W HN 0.356 nan 8.180 nan 0.000 0.492 33 I N 1.914 122.630 120.570 0.244 0.000 2.785 33 I HA 0.204 4.374 4.170 -0.000 0.000 0.302 33 I C 0.970 177.133 176.117 0.076 0.000 1.069 33 I CA -0.651 60.735 61.300 0.143 0.000 1.045 33 I CB 1.710 39.772 38.000 0.103 0.000 1.236 33 I HN 0.410 nan 8.210 nan 0.000 0.429 34 S N 3.650 119.392 115.700 0.070 0.000 2.702 34 S HA 0.223 4.693 4.470 -0.000 0.000 0.166 34 S C 1.053 175.656 174.600 0.005 0.000 1.143 34 S CA 0.056 58.264 58.200 0.014 0.000 1.904 34 S CB -0.109 63.131 63.200 0.067 0.000 0.492 34 S HN 0.611 nan 8.310 nan 0.000 0.431 35 S N 0.763 116.471 115.700 0.013 0.000 2.549 35 S HA 0.241 4.711 4.470 -0.000 0.000 0.260 35 S C 1.400 176.006 174.600 0.010 0.000 1.217 35 S CA -0.297 57.905 58.200 0.003 0.000 1.001 35 S CB -0.531 62.669 63.200 0.001 0.000 1.059 35 S HN 0.553 nan 8.310 nan 0.000 0.537 36 N N 0.987 119.690 118.700 0.004 0.000 2.058 36 N HA -0.098 4.642 4.740 -0.000 0.000 0.200 36 N C 0.304 175.816 175.510 0.003 0.000 1.033 36 N CA 1.428 54.479 53.050 0.003 0.000 0.880 36 N CB -0.931 37.555 38.487 -0.002 0.000 1.069 36 N HN 0.396 nan 8.380 nan 0.000 0.461 37 S N 0.401 116.101 115.700 0.001 0.000 2.474 37 S HA 0.156 4.626 4.470 -0.000 0.000 0.276 37 S C 1.206 175.804 174.600 -0.004 0.000 1.227 37 S CA -0.467 57.730 58.200 -0.006 0.000 1.050 37 S CB 1.993 65.184 63.200 -0.015 0.000 0.939 37 S HN 0.251 nan 8.310 nan 0.000 0.490 38 R N 2.914 123.410 120.500 -0.006 0.000 2.115 38 R HA 0.040 4.380 4.340 -0.000 0.000 0.226 38 R C 1.656 177.939 176.300 -0.029 0.000 1.100 38 R CA 1.458 57.555 56.100 -0.004 0.000 0.980 38 R CB -0.749 29.552 30.300 0.001 0.000 0.875 38 R HN 0.518 nan 8.270 nan 0.000 0.445 39 S N 0.366 116.041 115.700 -0.041 0.000 2.595 39 S HA -0.030 4.440 4.470 -0.000 0.000 0.235 39 S C 0.697 175.231 174.600 -0.110 0.000 0.974 39 S CA 0.872 59.030 58.200 -0.069 0.000 0.942 39 S CB -0.072 63.091 63.200 -0.063 0.000 0.766 39 S HN 0.479 nan 8.310 nan 0.000 0.536 40 Q N -0.293 119.451 119.800 -0.093 0.000 2.127 40 Q HA 0.389 4.729 4.340 -0.000 0.000 0.222 40 Q C 0.072 176.013 176.000 -0.098 0.000 0.794 40 Q CA -0.305 55.423 55.803 -0.125 0.000 1.010 40 Q CB 0.969 29.664 28.738 -0.071 0.000 1.170 40 Q HN 0.394 nan 8.270 nan 0.000 0.479 41 A N 0.369 123.156 122.820 -0.056 0.000 2.332 41 A HA 0.364 4.684 4.320 -0.000 0.000 0.258 41 A C -0.991 176.573 177.584 -0.033 0.000 1.087 41 A CA -0.053 52.012 52.037 0.047 0.000 0.802 41 A CB 0.157 19.190 19.000 0.055 0.000 1.042 41 A HN 0.242 nan 8.150 nan 0.000 0.489 42 Y N 1.321 121.616 120.300 -0.008 0.000 2.700 42 Y HA 0.283 4.833 4.550 -0.000 0.000 0.333 42 Y C 0.794 176.734 175.900 0.068 0.000 1.036 42 Y CA -0.226 57.883 58.100 0.015 0.000 1.287 42 Y CB 0.520 38.981 38.460 0.002 0.000 1.132 42 Y HN 0.681 nan 8.280 nan 0.000 0.510 43 K N 2.145 122.630 120.400 0.142 0.000 2.382 43 K HA 0.534 4.854 4.320 -0.000 0.000 0.275 43 K C -1.153 175.598 176.600 0.253 0.000 1.009 43 K CA -0.079 56.320 56.287 0.186 0.000 0.970 43 K CB 0.542 33.110 32.500 0.113 0.000 0.934 43 K HN 0.408 nan 8.250 nan 0.000 0.479 44 V N 2.500 122.643 119.914 0.383 0.000 2.969 44 V HA 0.253 4.373 4.120 -0.000 0.000 0.304 44 V C -0.427 176.044 176.094 0.630 0.000 1.192 44 V CA -0.926 61.662 62.300 0.481 0.000 0.962 44 V CB 1.967 34.086 31.823 0.493 0.000 1.045 44 V HN 1.070 nan 8.190 nan 0.000 0.428 45 T N -0.795 114.042 114.554 0.472 0.000 2.905 45 T HA 0.850 5.199 4.350 -0.000 0.000 0.283 45 T C -0.622 174.332 174.700 0.424 0.000 1.031 45 T CA -0.866 61.438 62.100 0.338 0.000 1.002 45 T CB 2.040 71.010 68.868 0.170 0.000 1.200 45 T HN 1.417 nan 8.240 nan 0.000 0.560 46 C N 1.974 121.426 119.300 0.254 0.000 3.252 46 C HA 0.638 5.098 4.460 -0.000 0.000 0.447 46 C C -1.481 173.628 174.990 0.198 0.000 0.926 46 C CA 0.027 59.218 59.018 0.288 0.000 1.211 46 C CB -0.118 27.913 27.740 0.484 0.000 1.616 46 C HN 1.441 nan 8.230 nan 0.000 0.626 47 S N 4.618 120.429 115.700 0.184 0.000 2.572 47 S HA 0.748 5.218 4.470 -0.000 0.000 0.274 47 S C -1.007 173.750 174.600 0.262 0.000 1.150 47 S CA -0.692 57.594 58.200 0.144 0.000 0.944 47 S CB 1.252 64.433 63.200 -0.031 0.000 1.071 47 S HN 1.092 nan 8.310 nan 0.000 0.479 48 V N 3.250 123.335 119.914 0.285 0.000 2.546 48 V HA 0.707 4.826 4.120 -0.000 0.000 0.284 48 V C 0.452 176.608 176.094 0.103 0.000 1.050 48 V CA -0.345 62.136 62.300 0.302 0.000 0.981 48 V CB 1.051 33.053 31.823 0.297 0.000 0.990 48 V HN 0.986 nan 8.190 nan 0.000 0.474 49 R N 3.678 124.152 120.500 -0.044 0.000 2.725 49 R HA 0.193 4.533 4.340 -0.000 0.000 0.276 49 R C -1.127 175.076 176.300 -0.161 0.000 1.189 49 R CA -0.539 55.514 56.100 -0.079 0.000 1.083 49 R CB 1.382 31.648 30.300 -0.058 0.000 1.262 49 R HN 0.862 nan 8.270 nan 0.000 0.415 50 Q N 2.617 122.352 119.800 -0.109 0.000 2.323 50 Q HA 0.106 4.446 4.340 -0.000 0.000 0.257 50 Q C 0.797 176.745 176.000 -0.085 0.000 1.022 50 Q CA 0.189 55.926 55.803 -0.111 0.000 0.919 50 Q CB 1.121 29.816 28.738 -0.073 0.000 1.220 50 Q HN 0.789 nan 8.270 nan 0.000 0.427 51 S N 2.301 117.946 115.700 -0.092 0.000 2.368 51 S HA -0.144 4.325 4.470 -0.000 0.000 0.225 51 S C 1.102 175.679 174.600 -0.038 0.000 1.030 51 S CA 1.316 59.479 58.200 -0.062 0.000 0.999 51 S CB -0.085 63.081 63.200 -0.056 0.000 0.844 51 S HN 0.704 nan 8.310 nan 0.000 0.459 52 S N 0.580 116.261 115.700 -0.032 0.000 4.174 52 S HA 0.806 5.276 4.470 -0.000 0.000 0.210 52 S C 0.982 175.569 174.600 -0.022 0.000 1.163 52 S CA -0.067 58.123 58.200 -0.018 0.000 1.560 52 S CB 0.487 63.687 63.200 0.000 0.000 1.473 52 S HN 0.843 nan 8.310 nan 0.000 0.742 53 A N -0.205 122.608 122.820 -0.012 0.000 2.469 53 A HA 0.512 4.831 4.320 -0.000 0.000 0.245 53 A C 0.954 178.509 177.584 -0.048 0.000 1.221 53 A CA -0.116 51.906 52.037 -0.025 0.000 0.946 53 A CB 0.031 19.027 19.000 -0.006 0.000 1.049 53 A HN 0.568 nan 8.150 nan 0.000 0.529 54 Q N -0.055 119.732 119.800 -0.022 0.000 2.057 54 Q HA 0.272 4.612 4.340 -0.000 0.000 0.216 54 Q C -1.119 174.885 176.000 0.007 0.000 0.788 54 Q CA -0.181 55.605 55.803 -0.027 0.000 1.053 54 Q CB 0.731 29.544 28.738 0.125 0.000 1.210 54 Q HN 0.439 nan 8.270 nan 0.000 0.455 55 N N 0.506 119.195 118.700 -0.018 0.000 2.708 55 N HA 0.431 5.171 4.740 -0.000 0.000 0.257 55 N C -1.295 174.168 175.510 -0.077 0.000 1.373 55 N CA -0.628 52.413 53.050 -0.014 0.000 0.843 55 N CB 1.780 40.282 38.487 0.027 0.000 1.503 55 N HN -0.072 nan 8.380 nan 0.000 0.504 56 R N 1.318 121.745 120.500 -0.122 0.000 2.575 56 R HA 0.291 4.630 4.340 -0.000 0.000 0.292 56 R C -0.649 175.367 176.300 -0.473 0.000 1.246 56 R CA -0.506 55.436 56.100 -0.265 0.000 0.973 56 R CB 2.201 32.375 30.300 -0.210 0.000 1.187 56 R HN 0.497 nan 8.270 nan 0.000 0.478 57 K N 1.984 122.109 120.400 -0.457 0.000 2.087 57 K HA 0.489 4.808 4.320 -0.000 0.000 0.255 57 K C -0.895 175.297 176.600 -0.680 0.000 0.988 57 K CA -0.192 55.851 56.287 -0.406 0.000 0.915 57 K CB 0.922 33.322 32.500 -0.165 0.000 1.043 57 K HN 0.335 nan 8.250 nan 0.000 0.457 58 Y N -0.940 119.387 120.300 0.045 0.000 2.705 58 Y HA 0.394 4.944 4.550 -0.000 0.000 0.332 58 Y C -0.658 175.276 175.900 0.056 0.000 1.157 58 Y CA -0.990 57.140 58.100 0.051 0.000 1.091 58 Y CB 2.817 41.311 38.460 0.056 0.000 1.301 58 Y HN 0.396 nan 8.280 nan 0.000 0.488 59 T N 2.462 117.172 114.554 0.260 0.000 3.566 59 T HA 0.430 4.779 4.350 -0.000 0.000 0.330 59 T C -1.111 173.694 174.700 0.174 0.000 0.877 59 T CA -0.366 61.835 62.100 0.168 0.000 1.030 59 T CB 0.038 68.968 68.868 0.103 0.000 1.033 59 T HN 0.386 nan 8.240 nan 0.000 0.463 60 I N 3.823 124.496 120.570 0.172 0.000 2.621 60 I HA 0.292 4.462 4.170 -0.000 0.000 0.276 60 I C 0.377 176.599 176.117 0.174 0.000 1.118 60 I CA -0.729 60.680 61.300 0.181 0.000 1.159 60 I CB 0.845 38.935 38.000 0.149 0.000 1.357 60 I HN 0.284 nan 8.210 nan 0.000 0.513 61 K N 3.526 124.039 120.400 0.188 0.000 2.120 61 K HA 0.692 5.012 4.320 -0.000 0.000 0.245 61 K C -0.646 176.076 176.600 0.202 0.000 1.024 61 K CA -0.620 55.784 56.287 0.194 0.000 0.906 61 K CB 1.781 34.403 32.500 0.202 0.000 1.051 61 K HN 0.146 nan 8.250 nan 0.000 0.491 62 V N 1.564 121.589 119.914 0.185 0.000 2.737 62 V HA 0.102 4.222 4.120 -0.000 0.000 0.298 62 V C -1.404 174.735 176.094 0.074 0.000 1.163 62 V CA -0.783 61.609 62.300 0.152 0.000 0.925 62 V CB 1.839 33.744 31.823 0.136 0.000 1.037 62 V HN 0.725 nan 8.190 nan 0.000 0.433 63 E N 3.481 123.700 120.200 0.031 0.000 2.114 63 E HA 0.522 4.871 4.350 -0.000 0.000 0.266 63 E C -1.085 175.459 176.600 -0.094 0.000 0.896 63 E CA -0.546 55.779 56.400 -0.125 0.000 0.750 63 E CB 2.477 32.083 29.700 -0.157 0.000 1.121 63 E HN 0.426 nan 8.360 nan 0.000 0.413 64 V N 6.319 126.196 119.914 -0.061 0.000 2.348 64 V HA 0.238 4.358 4.120 -0.000 0.000 0.270 64 V C -1.667 174.342 176.094 -0.142 0.000 1.037 64 V CA -1.483 60.768 62.300 -0.082 0.000 0.872 64 V CB 0.754 32.679 31.823 0.170 0.000 1.002 64 V HN 0.573 nan 8.190 nan 0.000 0.464 65 P HA 0.402 nan 4.420 nan 0.000 0.312 65 P C -1.194 175.593 177.300 -0.854 0.000 1.308 65 P CA -0.667 62.035 63.100 -0.663 0.000 0.743 65 P CB 1.203 32.539 31.700 -0.605 0.000 1.364 66 K N -0.687 119.165 120.400 -0.913 0.000 2.535 66 K HA 0.313 4.633 4.320 -0.000 0.000 0.250 66 K C -1.356 175.009 176.600 -0.390 0.000 0.948 66 K CA -0.773 55.072 56.287 -0.736 0.000 0.796 66 K CB 0.920 32.684 32.500 -1.227 0.000 1.216 66 K HN 0.030 nan 8.250 nan 0.000 0.432 67 V N 4.446 124.245 119.914 -0.191 0.000 2.054 67 V HA 0.373 4.493 4.120 -0.000 0.000 0.243 67 V C 0.556 176.591 176.094 -0.098 0.000 1.480 67 V CA 0.267 62.500 62.300 -0.112 0.000 1.440 67 V CB -1.112 30.691 31.823 -0.033 0.000 1.489 67 V HN 0.804 nan 8.190 nan 0.000 0.502 68 A N 2.762 125.497 122.820 -0.140 0.000 2.580 68 A HA 0.902 5.222 4.320 -0.000 0.000 0.275 68 A C 0.323 177.858 177.584 -0.082 0.000 1.321 68 A CA -0.490 51.486 52.037 -0.100 0.000 0.924 68 A CB 0.996 19.921 19.000 -0.125 0.000 1.512 68 A HN 0.459 nan 8.150 nan 0.000 0.492 69 T N 1.151 115.664 114.554 -0.068 0.000 3.078 69 T HA 0.302 4.652 4.350 -0.000 0.000 0.328 69 T C -0.759 173.903 174.700 -0.063 0.000 0.987 69 T CA -0.270 61.795 62.100 -0.059 0.000 1.049 69 T CB 0.754 69.597 68.868 -0.041 0.000 1.011 69 T HN 0.606 nan 8.240 nan 0.000 0.463 70 Q N 2.776 122.534 119.800 -0.071 0.000 2.389 70 Q HA 0.256 4.596 4.340 -0.000 0.000 0.244 70 Q C -0.738 175.226 176.000 -0.061 0.000 1.056 70 Q CA -0.154 55.603 55.803 -0.076 0.000 0.908 70 Q CB 0.211 28.901 28.738 -0.079 0.000 1.273 70 Q HN 0.459 nan 8.270 nan 0.000 0.471 71 T N 3.880 118.400 114.554 -0.058 0.000 2.811 71 T HA 0.323 4.672 4.350 -0.000 0.000 0.309 71 T C -0.657 174.016 174.700 -0.046 0.000 1.005 71 T CA -0.339 61.734 62.100 -0.045 0.000 0.955 71 T CB 0.538 69.383 68.868 -0.038 0.000 0.970 71 T HN 0.324 nan 8.240 nan 0.000 0.496 72 V N 2.610 122.500 119.914 -0.041 0.000 2.380 72 V HA 0.684 4.804 4.120 -0.000 0.000 0.286 72 V C 0.880 176.958 176.094 -0.027 0.000 1.015 72 V CA -0.475 61.802 62.300 -0.038 0.000 0.834 72 V CB 0.979 32.777 31.823 -0.041 0.000 1.009 72 V HN 1.057 nan 8.190 nan 0.000 0.428 73 G N 3.258 112.044 108.800 -0.023 0.000 2.131 73 G HA2 0.174 4.134 3.960 -0.000 0.000 0.201 73 G HA3 0.174 4.134 3.960 -0.000 0.000 0.201 73 G C 0.985 175.875 174.900 -0.016 0.000 1.000 73 G CA 0.184 45.274 45.100 -0.018 0.000 0.680 73 G HN 2.157 nan 8.290 nan 0.000 0.514 74 G N -2.355 106.434 108.800 -0.018 0.000 2.184 74 G HA2 0.068 4.028 3.960 -0.000 0.000 0.264 74 G HA3 0.068 4.028 3.960 -0.000 0.000 0.264 74 G C 0.781 175.671 174.900 -0.017 0.000 0.975 74 G CA 1.195 46.285 45.100 -0.016 0.000 0.642 74 G HN 2.093 nan 8.290 nan 0.000 0.536 75 V N 1.163 121.065 119.914 -0.020 0.000 2.555 75 V HA 0.657 4.777 4.120 -0.000 0.000 0.302 75 V C 0.284 176.363 176.094 -0.024 0.000 1.038 75 V CA -0.378 61.910 62.300 -0.020 0.000 0.887 75 V CB 1.521 33.333 31.823 -0.019 0.000 0.991 75 V HN 0.453 nan 8.190 nan 0.000 0.434 76 E N 6.187 126.373 120.200 -0.023 0.000 1.865 76 E HA 0.259 4.608 4.350 -0.000 0.000 0.269 76 E C -0.622 175.960 176.600 -0.030 0.000 1.177 76 E CA -0.568 55.815 56.400 -0.027 0.000 0.932 76 E CB 1.030 30.716 29.700 -0.023 0.000 1.066 76 E HN 0.451 nan 8.360 nan 0.000 0.405 77 L N 4.614 125.816 121.223 -0.036 0.000 2.268 77 L HA 0.327 4.667 4.340 -0.000 0.000 0.289 77 L C -2.618 174.223 176.870 -0.048 0.000 1.064 77 L CA -2.501 52.316 54.840 -0.038 0.000 0.824 77 L CB 0.647 42.683 42.059 -0.038 0.000 1.202 77 L HN 0.246 nan 8.230 nan 0.000 0.433 78 P HA 0.121 nan 4.420 nan 0.000 0.266 78 P C -1.114 176.143 177.300 -0.072 0.000 1.419 78 P CA 0.192 63.258 63.100 -0.056 0.000 1.112 78 P CB 0.175 31.848 31.700 -0.044 0.000 1.438 79 V N 0.289 120.147 119.914 -0.093 0.000 3.078 79 V HA 0.893 5.013 4.120 -0.000 0.000 0.311 79 V C -0.355 175.634 176.094 -0.175 0.000 1.138 79 V CA -1.848 60.383 62.300 -0.115 0.000 1.007 79 V CB 1.850 33.618 31.823 -0.092 0.000 1.045 79 V HN 0.319 nan 8.190 nan 0.000 0.432 80 A N 1.431 124.119 122.820 -0.221 0.000 2.401 80 A HA 0.774 5.094 4.320 -0.000 0.000 0.259 80 A C 1.258 178.647 177.584 -0.325 0.000 1.103 80 A CA 0.118 51.938 52.037 -0.363 0.000 0.789 80 A CB 0.941 19.695 19.000 -0.409 0.000 1.035 80 A HN 2.091 nan 8.150 nan 0.000 0.491 81 A N 2.909 125.454 122.820 -0.459 0.000 2.067 81 A HA 0.343 4.662 4.320 -0.000 0.000 0.217 81 A C 0.693 178.232 177.584 -0.075 0.000 1.156 81 A CA 0.943 52.843 52.037 -0.228 0.000 0.683 81 A CB -0.196 18.736 19.000 -0.114 0.000 0.808 81 A HN 1.179 nan 8.150 nan 0.000 0.455 82 W N -2.853 118.447 121.300 0.000 0.000 2.923 82 W HA 0.747 5.406 4.660 -0.001 0.000 0.373 82 W C -1.138 175.336 176.519 -0.076 0.000 1.205 82 W CA -1.071 56.272 57.345 -0.002 0.000 1.180 82 W CB 0.519 29.996 29.460 0.027 0.000 1.477 82 W HN -0.145 nan 8.180 nan 0.000 0.581 83 R N 0.797 121.511 120.500 0.357 0.000 2.668 83 R HA 0.468 4.808 4.340 -0.000 0.000 0.272 83 R C -0.525 175.689 176.300 -0.144 0.000 1.019 83 R CA -0.704 55.425 56.100 0.048 0.000 0.894 83 R CB 2.802 32.974 30.300 -0.213 0.000 1.228 83 R HN 0.468 nan 8.270 nan 0.000 0.460 84 S N 0.170 115.771 115.700 -0.165 0.000 2.686 84 S HA 0.447 4.917 4.470 -0.000 0.000 0.270 84 S C -0.931 173.367 174.600 -0.504 0.000 1.194 84 S CA -0.191 57.904 58.200 -0.174 0.000 0.990 84 S CB 0.429 63.640 63.200 0.018 0.000 1.029 84 S HN 0.545 nan 8.310 nan 0.000 0.560 85 Y N 1.068 121.441 120.300 0.120 0.000 2.721 85 Y HA 0.299 4.849 4.550 -0.000 0.000 0.284 85 Y C -0.559 175.403 175.900 0.104 0.000 0.976 85 Y CA -0.629 57.535 58.100 0.107 0.000 1.142 85 Y CB 0.500 39.016 38.460 0.093 0.000 1.168 85 Y HN 0.417 nan 8.280 nan 0.000 0.615 86 L N 2.761 124.103 121.223 0.199 0.000 2.536 86 L HA 0.270 4.609 4.340 -0.000 0.000 0.282 86 L C -0.248 176.720 176.870 0.164 0.000 1.174 86 L CA 0.433 55.369 54.840 0.161 0.000 0.989 86 L CB -0.220 41.911 42.059 0.119 0.000 1.311 86 L HN 0.355 nan 8.230 nan 0.000 0.455 87 N N 6.024 124.825 118.700 0.167 0.000 2.546 87 N HA 0.303 5.043 4.740 -0.000 0.000 0.238 87 N C -0.868 174.726 175.510 0.140 0.000 0.984 87 N CA -0.462 52.679 53.050 0.152 0.000 0.935 87 N CB 0.749 39.320 38.487 0.142 0.000 1.122 87 N HN 0.631 nan 8.380 nan 0.000 0.510 88 M N 1.128 120.812 119.600 0.140 0.000 2.080 88 M HA 0.484 4.964 4.480 -0.000 0.000 0.350 88 M C -0.713 175.690 176.300 0.171 0.000 1.143 88 M CA -0.515 54.873 55.300 0.147 0.000 1.064 88 M CB 0.932 33.605 32.600 0.122 0.000 1.429 88 M HN 0.078 nan 8.290 nan 0.000 0.418 89 E N 3.434 123.746 120.200 0.187 0.000 2.229 89 E HA 0.470 4.819 4.350 -0.000 0.000 0.283 89 E C -1.399 175.371 176.600 0.283 0.000 1.030 89 E CA -0.635 55.882 56.400 0.194 0.000 0.836 89 E CB 1.907 31.674 29.700 0.111 0.000 1.068 89 E HN 0.618 nan 8.360 nan 0.000 0.401 90 L N 2.899 124.297 121.223 0.292 0.000 2.376 90 L HA 0.327 4.667 4.340 -0.000 0.000 0.275 90 L C -0.936 176.074 176.870 0.233 0.000 0.987 90 L CA -0.224 54.794 54.840 0.297 0.000 0.828 90 L CB 2.026 44.244 42.059 0.264 0.000 1.249 90 L HN 0.317 nan 8.230 nan 0.000 0.409 91 T N 6.741 121.425 114.554 0.216 0.000 2.743 91 T HA 0.611 4.960 4.350 -0.000 0.000 0.292 91 T C -0.061 174.651 174.700 0.019 0.000 0.972 91 T CA 0.052 62.219 62.100 0.112 0.000 0.967 91 T CB 0.348 69.357 68.868 0.233 0.000 0.926 91 T HN 0.428 nan 8.240 nan 0.000 0.459 92 I N 5.695 126.227 120.570 -0.064 0.000 2.420 92 I HA 0.310 4.480 4.170 -0.000 0.000 0.282 92 I C -2.423 173.645 176.117 -0.082 0.000 1.019 92 I CA -2.639 58.553 61.300 -0.180 0.000 1.130 92 I CB 2.062 39.961 38.000 -0.169 0.000 1.262 92 I HN 0.302 nan 8.210 nan 0.000 0.454 93 P HA 0.107 nan 4.420 nan 0.000 0.271 93 P C 1.104 178.402 177.300 -0.003 0.000 1.244 93 P CA -0.162 62.982 63.100 0.074 0.000 0.793 93 P CB 0.711 32.578 31.700 0.279 0.000 0.984 94 I N -3.455 117.040 120.570 -0.125 0.000 2.617 94 I HA -0.096 4.074 4.170 -0.000 0.000 0.256 94 I C 1.362 177.386 176.117 -0.155 0.000 1.167 94 I CA 1.388 62.565 61.300 -0.204 0.000 1.469 94 I CB -0.733 37.047 38.000 -0.367 0.000 1.098 94 I HN 0.058 nan 8.210 nan 0.000 0.436 95 F N 2.838 122.832 119.950 0.074 0.000 2.186 95 F HA 0.166 4.693 4.527 -0.001 0.000 0.299 95 F C 2.062 177.929 175.800 0.112 0.000 1.090 95 F CA 0.286 58.336 58.000 0.083 0.000 1.307 95 F CB -0.846 38.206 39.000 0.087 0.000 1.019 95 F HN 0.007 nan 8.300 nan 0.000 0.489 96 A N 1.066 124.085 122.820 0.332 0.000 2.515 96 A HA 0.290 4.610 4.320 -0.000 0.000 0.263 96 A C 0.707 178.389 177.584 0.164 0.000 1.096 96 A CA -0.076 52.148 52.037 0.313 0.000 0.769 96 A CB -0.643 18.545 19.000 0.312 0.000 1.040 96 A HN 0.226 nan 8.150 nan 0.000 0.505 97 T N 2.110 116.760 114.554 0.160 0.000 2.652 97 T HA 0.018 4.368 4.350 -0.000 0.000 0.319 97 T C 1.118 175.856 174.700 0.064 0.000 1.029 97 T CA 0.207 62.366 62.100 0.098 0.000 0.990 97 T CB 0.073 68.999 68.868 0.095 0.000 1.098 97 T HN 0.697 nan 8.240 nan 0.000 0.520 98 N N -0.024 118.701 118.700 0.043 0.000 2.413 98 N HA 0.101 4.841 4.740 -0.000 0.000 0.207 98 N C 0.431 175.957 175.510 0.027 0.000 1.206 98 N CA -0.231 52.831 53.050 0.021 0.000 0.832 98 N CB 0.160 38.655 38.487 0.013 0.000 1.037 98 N HN 0.198 nan 8.380 nan 0.000 0.467 99 S N -0.609 115.122 115.700 0.053 0.000 2.701 99 S HA 0.112 4.581 4.470 -0.000 0.000 0.242 99 S C 0.451 175.109 174.600 0.096 0.000 1.025 99 S CA -0.319 57.919 58.200 0.063 0.000 1.016 99 S CB 0.564 63.805 63.200 0.068 0.000 0.977 99 S HN 0.250 nan 8.310 nan 0.000 0.546 100 D N 0.802 121.265 120.400 0.105 0.000 2.338 100 D HA 0.110 4.750 4.640 -0.000 0.000 0.224 100 D C 1.734 178.038 176.300 0.008 0.000 0.967 100 D CA 0.502 54.610 54.000 0.179 0.000 0.896 100 D CB -0.114 40.885 40.800 0.332 0.000 1.028 100 D HN 0.294 nan 8.370 nan 0.000 0.493 101 C N 1.126 120.364 119.300 -0.102 0.000 2.411 101 C HA -0.069 4.391 4.460 -0.000 0.000 0.279 101 C C 2.493 177.444 174.990 -0.064 0.000 1.288 101 C CA 0.413 59.345 59.018 -0.143 0.000 1.764 101 C CB -0.671 26.993 27.740 -0.127 0.000 1.974 101 C HN 0.415 nan 8.230 nan 0.000 0.498 102 E N 0.411 120.599 120.200 -0.020 0.000 2.110 102 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 102 E C 1.357 177.967 176.600 0.018 0.000 0.988 102 E CA 1.008 57.405 56.400 -0.005 0.000 0.804 102 E CB 0.051 29.755 29.700 0.007 0.000 0.745 102 E HN 0.539 nan 8.360 nan 0.000 0.458 103 L N 0.156 121.411 121.223 0.053 0.000 2.592 103 L HA 0.096 4.436 4.340 -0.000 0.000 0.227 103 L C 1.616 178.559 176.870 0.123 0.000 1.127 103 L CA 0.403 55.298 54.840 0.093 0.000 0.884 103 L CB 0.215 42.353 42.059 0.132 0.000 1.065 103 L HN 0.153 nan 8.230 nan 0.000 0.457 104 I N -2.082 118.529 120.570 0.069 0.000 2.494 104 I HA -0.114 4.056 4.170 -0.000 0.000 0.250 104 I C 2.356 178.494 176.117 0.035 0.000 1.112 104 I CA 0.499 61.834 61.300 0.057 0.000 1.438 104 I CB -0.139 37.784 38.000 -0.128 0.000 1.111 104 I HN 0.082 nan 8.210 nan 0.000 0.431 105 V N 1.827 121.739 119.914 -0.005 0.000 2.295 105 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 105 V C 2.207 178.304 176.094 0.005 0.000 1.049 105 V CA 1.838 64.130 62.300 -0.014 0.000 1.024 105 V CB -0.410 31.388 31.823 -0.041 0.000 0.648 105 V HN 0.306 nan 8.190 nan 0.000 0.447 106 K N 0.638 121.046 120.400 0.013 0.000 2.555 106 K HA 0.187 4.507 4.320 -0.000 0.000 0.193 106 K C 1.500 178.119 176.600 0.033 0.000 1.032 106 K CA 1.017 57.313 56.287 0.013 0.000 1.004 106 K CB -0.472 32.036 32.500 0.013 0.000 0.804 106 K HN 0.619 nan 8.250 nan 0.000 0.496 107 A N -0.302 122.555 122.820 0.062 0.000 2.167 107 A HA 0.219 4.538 4.320 -0.000 0.000 0.208 107 A C 1.909 179.545 177.584 0.087 0.000 1.198 107 A CA 0.001 52.098 52.037 0.100 0.000 0.863 107 A CB 0.112 19.227 19.000 0.193 0.000 0.904 107 A HN 0.114 nan 8.150 nan 0.000 0.484 108 M N -0.428 119.209 119.600 0.061 0.000 2.398 108 M HA -0.048 4.431 4.480 -0.000 0.000 0.261 108 M C 2.450 178.767 176.300 0.027 0.000 1.125 108 M CA 1.462 56.794 55.300 0.052 0.000 1.183 108 M CB -0.249 32.380 32.600 0.049 0.000 1.322 108 M HN 0.612 nan 8.290 nan 0.000 0.467 109 Q N 0.107 119.913 119.800 0.010 0.000 2.163 109 Q HA 0.026 4.366 4.340 -0.000 0.000 0.198 109 Q C 1.539 177.531 176.000 -0.013 0.000 0.954 109 Q CA 1.452 57.251 55.803 -0.007 0.000 0.851 109 Q CB -0.581 28.144 28.738 -0.022 0.000 0.928 109 Q HN 0.475 nan 8.270 nan 0.000 0.459 110 G N 0.906 109.703 108.800 -0.006 0.000 3.234 110 G HA2 0.156 4.116 3.960 -0.000 0.000 0.221 110 G HA3 0.156 4.116 3.960 -0.000 0.000 0.221 110 G C 0.752 175.643 174.900 -0.014 0.000 1.229 110 G CA -0.017 45.076 45.100 -0.012 0.000 0.909 110 G HN 0.293 nan 8.290 nan 0.000 0.510 111 L N -1.061 120.153 121.223 -0.015 0.000 2.624 111 L HA 0.530 4.869 4.340 -0.000 0.000 0.222 111 L C 0.450 177.280 176.870 -0.066 0.000 1.046 111 L CA 0.672 55.497 54.840 -0.026 0.000 0.872 111 L CB 0.499 42.561 42.059 0.005 0.000 1.190 111 L HN 0.027 nan 8.230 nan 0.000 0.487 112 L N 0.612 121.803 121.223 -0.053 0.000 2.417 112 L HA 0.402 4.742 4.340 -0.000 0.000 0.259 112 L C 0.374 177.209 176.870 -0.058 0.000 1.023 112 L CA -0.435 54.363 54.840 -0.069 0.000 0.901 112 L CB 1.158 43.188 42.059 -0.050 0.000 1.227 112 L HN -0.091 nan 8.230 nan 0.000 0.454 113 K N 0.656 121.015 120.400 -0.070 0.000 2.157 113 K HA 0.209 4.528 4.320 -0.000 0.000 0.207 113 K C 0.229 176.792 176.600 -0.060 0.000 1.030 113 K CA 0.536 56.787 56.287 -0.059 0.000 0.965 113 K CB 0.455 32.920 32.500 -0.058 0.000 0.877 113 K HN 0.419 nan 8.250 nan 0.000 0.460 114 D N -1.404 118.951 120.400 -0.075 0.000 3.709 114 D HA 0.170 4.809 4.640 -0.000 0.000 0.246 114 D C -0.155 176.086 176.300 -0.099 0.000 1.445 114 D CA 0.712 54.668 54.000 -0.073 0.000 0.861 114 D CB -0.065 40.700 40.800 -0.058 0.000 1.433 114 D HN 0.405 nan 8.370 nan 0.000 0.723 115 G N 1.656 110.381 108.800 -0.125 0.000 2.183 115 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.168 115 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.168 115 G C 0.309 175.081 174.900 -0.215 0.000 1.008 115 G CA -0.157 44.838 45.100 -0.175 0.000 0.677 115 G HN 0.493 nan 8.290 nan 0.000 0.498 116 N N 1.213 119.799 118.700 -0.191 0.000 2.381 116 N HA 0.140 4.880 4.740 -0.000 0.000 0.241 116 N C -0.822 174.492 175.510 -0.326 0.000 1.279 116 N CA -0.315 52.599 53.050 -0.225 0.000 0.896 116 N CB 1.243 39.615 38.487 -0.192 0.000 1.118 116 N HN -0.053 nan 8.380 nan 0.000 0.438 117 P HA -0.135 nan 4.420 nan 0.000 0.219 117 P C 0.934 177.827 177.300 -0.678 0.000 1.145 117 P CA 1.345 64.080 63.100 -0.609 0.000 0.813 117 P CB 0.196 31.253 31.700 -1.073 0.000 0.771 118 I N -0.826 119.354 120.570 -0.650 0.000 2.556 118 I HA 0.032 4.202 4.170 -0.000 0.000 0.251 118 I C -0.702 175.275 176.117 -0.235 0.000 1.105 118 I CA 0.588 61.586 61.300 -0.503 0.000 1.436 118 I CB -1.401 36.297 38.000 -0.504 0.000 1.139 118 I HN -0.024 nan 8.210 nan 0.000 0.438 119 P HA 0.025 nan 4.420 nan 0.000 0.251 119 P C 1.462 178.682 177.300 -0.134 0.000 1.223 119 P CA 0.861 63.881 63.100 -0.135 0.000 0.796 119 P CB 0.353 31.983 31.700 -0.116 0.000 1.068 120 S N -0.090 115.506 115.700 -0.172 0.000 2.481 120 S HA 0.032 4.501 4.470 -0.000 0.000 0.231 120 S C 1.938 176.477 174.600 -0.101 0.000 0.996 120 S CA 0.871 58.965 58.200 -0.177 0.000 0.942 120 S CB -0.656 62.359 63.200 -0.308 0.000 0.768 120 S HN 0.115 nan 8.310 nan 0.000 0.520 121 A N 1.413 124.192 122.820 -0.068 0.000 1.930 121 A HA 0.130 4.449 4.320 -0.000 0.000 0.217 121 A C 1.787 179.324 177.584 -0.078 0.000 1.175 121 A CA 1.037 53.064 52.037 -0.017 0.000 0.627 121 A CB -0.550 18.470 19.000 0.033 0.000 0.815 121 A HN 0.632 nan 8.150 nan 0.000 0.443 122 I N -1.017 119.493 120.570 -0.100 0.000 3.444 122 I HA 0.010 4.180 4.170 -0.000 0.000 0.287 122 I C 1.713 177.769 176.117 -0.102 0.000 1.302 122 I CA 0.758 61.984 61.300 -0.125 0.000 1.368 122 I CB 0.010 37.953 38.000 -0.096 0.000 1.048 122 I HN 0.342 nan 8.210 nan 0.000 0.487 123 A N 0.182 122.950 122.820 -0.086 0.000 2.600 123 A HA 0.791 5.111 4.320 -0.000 0.000 0.252 123 A C 0.562 178.114 177.584 -0.053 0.000 1.200 123 A CA 0.402 52.398 52.037 -0.070 0.000 0.981 123 A CB 0.433 19.388 19.000 -0.074 0.000 1.207 123 A HN 0.255 nan 8.150 nan 0.000 0.577 124 A N -0.936 121.859 122.820 -0.042 0.000 2.540 124 A HA 0.516 4.836 4.320 -0.000 0.000 0.291 124 A C 0.728 178.326 177.584 0.023 0.000 1.083 124 A CA 0.182 52.215 52.037 -0.007 0.000 0.650 124 A CB -0.261 18.740 19.000 0.002 0.000 1.292 124 A HN -0.014 nan 8.150 nan 0.000 0.435 125 N N 0.608 119.334 118.700 0.043 0.000 2.027 125 N HA -0.138 4.602 4.740 -0.000 0.000 0.200 125 N C 0.756 176.313 175.510 0.078 0.000 1.042 125 N CA 2.178 55.260 53.050 0.052 0.000 0.871 125 N CB -0.254 38.264 38.487 0.051 0.000 1.063 125 N HN 0.550 nan 8.380 nan 0.000 0.438 126 S N 0.225 116.006 115.700 0.135 0.000 3.355 126 S HA 0.200 4.670 4.470 -0.000 0.000 0.293 126 S C 0.695 175.413 174.600 0.198 0.000 1.197 126 S CA -0.106 58.194 58.200 0.166 0.000 1.117 126 S CB -0.357 62.957 63.200 0.191 0.000 1.587 126 S HN 0.463 nan 8.310 nan 0.000 0.536 127 G N 2.162 111.048 108.800 0.143 0.000 3.414 127 G HA2 0.365 4.325 3.960 -0.000 0.000 0.258 127 G HA3 0.365 4.325 3.960 -0.000 0.000 0.258 127 G C 0.527 175.585 174.900 0.263 0.000 1.348 127 G CA -0.014 45.171 45.100 0.142 0.000 1.319 127 G HN 0.722 nan 8.290 nan 0.000 0.555 128 I N -3.522 117.219 120.570 0.285 0.000 5.065 128 I HA 0.110 4.280 4.170 -0.000 0.000 0.319 128 I C 0.854 177.133 176.117 0.271 0.000 1.139 128 I CA -0.351 61.196 61.300 0.412 0.000 1.476 128 I CB 0.477 38.747 38.000 0.451 0.000 1.787 128 I HN 0.101 nan 8.210 nan 0.000 0.549 129 Y N 1.853 122.209 120.300 0.093 0.000 4.929 129 Y HA -0.351 4.198 4.550 -0.000 0.000 0.253 129 Y C 0.331 176.263 175.900 0.054 0.000 0.946 129 Y CA 0.647 58.767 58.100 0.034 0.000 1.905 129 Y CB -1.426 37.011 38.460 -0.039 0.000 1.400 129 Y HN 0.348 nan 8.280 nan 0.000 0.531 130 A N 0.087 122.803 122.820 -0.173 0.000 2.683 130 A HA 0.422 4.742 4.320 -0.000 0.000 0.207 130 A C 0.820 178.403 177.584 -0.000 0.000 0.945 130 A CA 0.286 52.220 52.037 -0.172 0.000 1.233 130 A CB -0.551 18.442 19.000 -0.012 0.000 1.227 130 A HN 0.576 nan 8.150 nan 0.000 0.470 131 N N -0.864 117.851 118.700 0.025 0.000 2.708 131 N HA -0.252 4.488 4.740 -0.000 0.000 0.251 131 N C -0.071 175.579 175.510 0.234 0.000 1.123 131 N CA 0.811 53.907 53.050 0.076 0.000 0.739 131 N CB -1.311 37.194 38.487 0.029 0.000 1.113 131 N HN 1.250 nan 8.380 nan 0.000 0.561 132 F N -0.540 119.454 119.950 0.074 0.000 2.563 132 F HA -0.290 4.237 4.527 -0.000 0.000 0.351 132 F C 0.033 175.966 175.800 0.221 0.000 1.086 132 F CA 1.127 59.239 58.000 0.186 0.000 1.174 132 F CB -0.965 38.069 39.000 0.057 0.000 1.590 132 F HN 0.089 nan 8.300 nan 0.000 0.808 133 T N 1.727 116.439 114.554 0.262 0.000 2.693 133 T HA 0.264 4.614 4.350 -0.000 0.000 0.278 133 T C -0.409 174.412 174.700 0.202 0.000 0.994 133 T CA -0.817 61.409 62.100 0.211 0.000 1.033 133 T CB 1.470 70.426 68.868 0.147 0.000 1.342 133 T HN 0.359 nan 8.240 nan 0.000 0.538 134 Q N 1.244 121.098 119.800 0.090 0.000 2.275 134 Q HA 0.218 4.558 4.340 -0.000 0.000 0.293 134 Q C -1.045 174.963 176.000 0.013 0.000 1.129 134 Q CA 0.194 55.977 55.803 -0.033 0.000 0.971 134 Q CB -0.346 28.378 28.738 -0.024 0.000 1.098 134 Q HN 0.505 nan 8.270 nan 0.000 0.386 135 F N 1.267 121.186 119.950 -0.052 0.000 2.712 135 F HA 0.842 5.368 4.527 -0.001 0.000 0.367 135 F C -1.010 174.727 175.800 -0.104 0.000 1.132 135 F CA -1.339 56.615 58.000 -0.076 0.000 1.066 135 F CB 0.612 39.544 39.000 -0.112 0.000 1.416 135 F HN 0.061 nan 8.300 nan 0.000 0.515 136 V N 1.129 121.214 119.914 0.286 0.000 2.919 136 V HA 0.551 4.670 4.120 -0.000 0.000 0.316 136 V C -0.499 175.690 176.094 0.158 0.000 1.077 136 V CA -0.345 62.022 62.300 0.111 0.000 0.977 136 V CB 1.538 33.380 31.823 0.032 0.000 1.039 136 V HN 0.921 nan 8.190 nan 0.000 0.441 137 L N 2.794 124.029 121.223 0.020 0.000 3.647 137 L HA 0.564 4.903 4.340 -0.000 0.000 0.218 137 L C -0.294 176.540 176.870 -0.060 0.000 1.339 137 L CA 0.615 55.450 54.840 -0.007 0.000 1.749 137 L CB 0.793 42.851 42.059 -0.001 0.000 1.942 137 L HN 0.349 nan 8.230 nan 0.000 0.740 138 V N 3.032 122.882 119.914 -0.107 0.000 2.432 138 V HA 0.493 4.613 4.120 -0.000 0.000 0.271 138 V C -0.956 175.075 176.094 -0.105 0.000 1.046 138 V CA -0.475 61.770 62.300 -0.091 0.000 0.945 138 V CB 0.729 32.505 31.823 -0.079 0.000 0.992 138 V HN 0.463 nan 8.190 nan 0.000 0.471 139 D N 3.547 123.911 120.400 -0.061 0.000 2.583 139 D HA 0.451 5.091 4.640 -0.000 0.000 0.248 139 D C -1.106 175.178 176.300 -0.027 0.000 1.209 139 D CA -0.577 53.391 54.000 -0.052 0.000 0.848 139 D CB 2.647 43.416 40.800 -0.051 0.000 1.431 139 D HN 0.569 nan 8.370 nan 0.000 0.436 140 N N -0.285 118.402 118.700 -0.020 0.000 2.600 140 N HA 0.435 5.175 4.740 -0.000 0.000 0.272 140 N C -0.035 175.470 175.510 -0.008 0.000 1.095 140 N CA 0.313 53.358 53.050 -0.009 0.000 0.993 140 N CB 1.497 39.986 38.487 0.002 0.000 1.603 140 N HN 0.661 nan 8.380 nan 0.000 0.526 141 G N 1.832 110.627 108.800 -0.008 0.000 2.668 141 G HA2 -0.017 3.942 3.960 -0.000 0.000 0.266 141 G HA3 -0.017 3.942 3.960 -0.000 0.000 0.266 141 G C 0.255 175.149 174.900 -0.010 0.000 1.328 141 G CA -0.180 44.916 45.100 -0.007 0.000 0.911 141 G HN 1.194 nan 8.290 nan 0.000 0.567 142 G N -1.599 107.196 108.800 -0.008 0.000 3.288 142 G HA2 0.611 4.571 3.960 -0.000 0.000 0.337 142 G HA3 0.611 4.571 3.960 -0.000 0.000 0.337 142 G C 0.275 175.169 174.900 -0.009 0.000 1.142 142 G CA 1.278 46.372 45.100 -0.010 0.000 1.304 142 G HN 1.286 nan 8.290 nan 0.000 0.475 143 T N 1.011 115.558 114.554 -0.010 0.000 3.536 143 T HA 0.384 4.733 4.350 -0.000 0.000 0.242 143 T C 1.040 175.732 174.700 -0.012 0.000 0.980 143 T CA 0.929 63.024 62.100 -0.008 0.000 1.132 143 T CB -0.105 68.762 68.868 -0.002 0.000 1.185 143 T HN 0.543 nan 8.240 nan 0.000 0.374 144 G N 2.438 111.230 108.800 -0.014 0.000 2.372 144 G HA2 0.583 4.543 3.960 -0.000 0.000 0.323 144 G HA3 0.583 4.543 3.960 -0.000 0.000 0.323 144 G C -1.310 173.564 174.900 -0.044 0.000 1.152 144 G CA -0.384 44.703 45.100 -0.021 0.000 0.906 144 G HN 0.369 nan 8.290 nan 0.000 0.460 145 D N 0.389 120.755 120.400 -0.056 0.000 2.387 145 D HA 0.464 5.104 4.640 -0.000 0.000 0.255 145 D C 0.029 176.243 176.300 -0.143 0.000 1.081 145 D CA -0.391 53.556 54.000 -0.088 0.000 0.994 145 D CB 2.251 43.008 40.800 -0.072 0.000 1.127 145 D HN 0.099 nan 8.370 nan 0.000 0.513 146 V N 0.789 120.581 119.914 -0.203 0.000 2.502 146 V HA 0.099 4.219 4.120 -0.000 0.000 0.261 146 V C 0.039 175.957 176.094 -0.293 0.000 0.996 146 V CA -0.726 61.372 62.300 -0.335 0.000 1.095 146 V CB 0.458 31.921 31.823 -0.600 0.000 1.325 146 V HN 0.635 nan 8.190 nan 0.000 0.574 147 T N -0.459 113.966 114.554 -0.215 0.000 2.769 147 T HA 0.411 4.761 4.350 -0.000 0.000 0.293 147 T C -0.074 174.428 174.700 -0.329 0.000 0.931 147 T CA -0.275 61.682 62.100 -0.239 0.000 1.139 147 T CB 1.029 69.808 68.868 -0.149 0.000 0.881 147 T HN 0.160 nan 8.240 nan 0.000 0.532 148 V N 3.577 123.116 119.914 -0.625 0.000 2.304 148 V HA 0.582 4.702 4.120 -0.000 0.000 0.262 148 V C 0.976 176.694 176.094 -0.626 0.000 1.061 148 V CA -0.994 60.878 62.300 -0.713 0.000 0.872 148 V CB -0.620 30.535 31.823 -1.113 0.000 1.077 148 V HN 1.208 nan 8.190 nan 0.000 0.480 149 A N 7.935 130.628 122.820 -0.212 0.000 2.280 149 A HA 0.813 5.133 4.320 -0.000 0.000 0.268 149 A C -2.383 175.275 177.584 0.124 0.000 1.111 149 A CA -1.311 50.703 52.037 -0.038 0.000 0.814 149 A CB 0.193 19.193 19.000 0.001 0.000 1.093 149 A HN 0.627 nan 8.150 nan 0.000 0.498 150 P HA 0.407 nan 4.420 nan 0.000 0.280 150 P C 0.306 177.736 177.300 0.216 0.000 1.272 150 P CA 0.399 63.683 63.100 0.306 0.000 0.819 150 P CB 1.554 33.531 31.700 0.463 0.000 1.122 151 S N -1.409 114.418 115.700 0.212 0.000 4.696 151 S HA 0.218 4.687 4.470 -0.000 0.000 0.185 151 S C -0.051 174.596 174.600 0.079 0.000 1.139 151 S CA -0.011 58.263 58.200 0.124 0.000 1.227 151 S CB -0.391 62.882 63.200 0.122 0.000 1.682 151 S HN 0.456 nan 8.310 nan 0.000 0.551 152 N N -0.645 118.099 118.700 0.074 0.000 2.525 152 N HA 0.660 5.400 4.740 -0.000 0.000 0.270 152 N C -1.414 174.136 175.510 0.067 0.000 1.321 152 N CA -0.712 52.368 53.050 0.050 0.000 0.797 152 N CB 1.747 40.259 38.487 0.042 0.000 1.529 152 N HN 0.331 nan 8.380 nan 0.000 0.491 153 F N 0.541 120.417 119.950 -0.124 0.000 3.087 153 F HA 0.496 5.023 4.527 -0.000 0.000 0.371 153 F C 0.189 175.936 175.800 -0.089 0.000 1.144 153 F CA -0.011 57.900 58.000 -0.148 0.000 1.030 153 F CB 0.209 39.064 39.000 -0.242 0.000 1.366 153 F HN 0.601 nan 8.300 nan 0.000 0.522 154 A N 1.569 124.418 122.820 0.049 0.000 2.602 154 A HA -0.053 4.266 4.320 -0.000 0.000 0.257 154 A C 0.893 178.444 177.584 -0.054 0.000 0.973 154 A CA 1.509 53.555 52.037 0.015 0.000 0.862 154 A CB -1.042 17.959 19.000 0.001 0.000 0.855 154 A HN 0.783 nan 8.150 nan 0.000 0.492 155 N N -0.126 118.565 118.700 -0.015 0.000 2.747 155 N HA -0.132 4.608 4.740 -0.000 0.000 0.249 155 N C 0.544 175.981 175.510 -0.122 0.000 1.107 155 N CA 1.905 54.929 53.050 -0.044 0.000 0.707 155 N CB -1.248 37.210 38.487 -0.048 0.000 1.054 155 N HN 2.343 nan 8.380 nan 0.000 0.555 156 G N -1.093 107.580 108.800 -0.211 0.000 2.368 156 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.290 156 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.290 156 G C -0.445 173.998 174.900 -0.760 0.000 1.098 156 G CA 0.041 44.856 45.100 -0.476 0.000 1.073 156 G HN 0.707 nan 8.290 nan 0.000 0.511 157 V N 0.085 119.289 119.914 -1.184 0.000 2.637 157 V HA 0.665 4.784 4.120 -0.000 0.000 0.274 157 V C 0.673 176.358 176.094 -0.683 0.000 1.004 157 V CA -0.635 61.255 62.300 -0.685 0.000 0.894 157 V CB 0.967 32.609 31.823 -0.303 0.000 1.046 157 V HN 1.630 nan 8.190 nan 0.000 0.467 158 A N 3.455 125.943 122.820 -0.554 0.000 2.492 158 A HA 0.613 4.933 4.320 -0.000 0.000 0.236 158 A C 0.105 177.660 177.584 -0.048 0.000 1.078 158 A CA 0.422 52.400 52.037 -0.099 0.000 0.773 158 A CB 0.499 19.507 19.000 0.013 0.000 1.023 158 A HN 0.894 nan 8.150 nan 0.000 0.504 159 E N 0.166 120.345 120.200 -0.035 0.000 2.381 159 E HA 0.384 4.734 4.350 -0.000 0.000 0.286 159 E C -1.967 174.756 176.600 0.205 0.000 0.960 159 E CA -0.482 56.004 56.400 0.144 0.000 0.793 159 E CB 1.090 30.862 29.700 0.120 0.000 1.225 159 E HN 0.719 nan 8.360 nan 0.000 0.420 160 W N 5.422 126.874 121.300 0.254 0.000 2.702 160 W HA 0.532 5.191 4.660 -0.000 0.000 0.331 160 W C -0.681 175.884 176.519 0.076 0.000 1.049 160 W CA -0.742 56.691 57.345 0.147 0.000 1.230 160 W CB 1.605 31.123 29.460 0.096 0.000 1.408 160 W HN 0.347 nan 8.180 nan 0.000 0.492 161 I N 1.838 122.557 120.570 0.248 0.000 2.785 161 I HA 0.200 4.369 4.170 -0.000 0.000 0.302 161 I C 0.947 177.100 176.117 0.060 0.000 1.069 161 I CA -0.643 60.741 61.300 0.140 0.000 1.045 161 I CB 1.735 39.800 38.000 0.109 0.000 1.236 161 I HN 0.417 nan 8.210 nan 0.000 0.429 162 S N 3.613 119.347 115.700 0.056 0.000 2.702 162 S HA 0.224 4.694 4.470 -0.000 0.000 0.166 162 S C 1.052 175.649 174.600 -0.004 0.000 1.143 162 S CA 0.058 58.258 58.200 -0.001 0.000 1.904 162 S CB -0.109 63.123 63.200 0.053 0.000 0.492 162 S HN 0.611 nan 8.310 nan 0.000 0.431 163 S N 0.762 116.466 115.700 0.006 0.000 2.549 163 S HA 0.241 4.711 4.470 -0.000 0.000 0.260 163 S C 1.399 176.004 174.600 0.007 0.000 1.217 163 S CA -0.298 57.902 58.200 -0.001 0.000 1.001 163 S CB -0.532 62.667 63.200 -0.003 0.000 1.059 163 S HN 0.553 nan 8.310 nan 0.000 0.537 164 N N 0.988 119.690 118.700 0.002 0.000 2.058 164 N HA -0.099 4.641 4.740 -0.000 0.000 0.200 164 N C 0.304 175.816 175.510 0.003 0.000 1.033 164 N CA 1.431 54.482 53.050 0.002 0.000 0.880 164 N CB -0.934 37.552 38.487 -0.002 0.000 1.069 164 N HN 0.396 nan 8.380 nan 0.000 0.461 165 S N 0.402 116.103 115.700 0.001 0.000 2.474 165 S HA 0.156 4.626 4.470 -0.000 0.000 0.276 165 S C 1.206 175.804 174.600 -0.004 0.000 1.227 165 S CA -0.466 57.731 58.200 -0.006 0.000 1.050 165 S CB 1.990 65.181 63.200 -0.015 0.000 0.939 165 S HN 0.251 nan 8.310 nan 0.000 0.490 166 R N 2.914 123.411 120.500 -0.005 0.000 2.115 166 R HA 0.040 4.380 4.340 -0.000 0.000 0.226 166 R C 1.656 177.939 176.300 -0.028 0.000 1.100 166 R CA 1.456 57.554 56.100 -0.003 0.000 0.980 166 R CB -0.748 29.555 30.300 0.005 0.000 0.875 166 R HN 0.518 nan 8.270 nan 0.000 0.445 167 S N 0.365 116.041 115.700 -0.040 0.000 2.595 167 S HA -0.030 4.440 4.470 -0.000 0.000 0.235 167 S C 0.697 175.231 174.600 -0.111 0.000 0.974 167 S CA 0.871 59.029 58.200 -0.069 0.000 0.942 167 S CB -0.071 63.091 63.200 -0.062 0.000 0.766 167 S HN 0.479 nan 8.310 nan 0.000 0.536 168 Q N -0.293 119.450 119.800 -0.094 0.000 2.127 168 Q HA 0.389 4.729 4.340 -0.000 0.000 0.222 168 Q C 0.072 176.011 176.000 -0.102 0.000 0.794 168 Q CA -0.304 55.422 55.803 -0.128 0.000 1.010 168 Q CB 0.969 29.663 28.738 -0.073 0.000 1.170 168 Q HN 0.394 nan 8.270 nan 0.000 0.479 169 A N 0.370 123.154 122.820 -0.059 0.000 2.332 169 A HA 0.364 4.684 4.320 -0.000 0.000 0.258 169 A C -0.992 176.568 177.584 -0.040 0.000 1.087 169 A CA -0.053 52.009 52.037 0.042 0.000 0.802 169 A CB 0.157 19.188 19.000 0.052 0.000 1.042 169 A HN 0.242 nan 8.150 nan 0.000 0.489 170 Y N 1.321 121.608 120.300 -0.022 0.000 2.700 170 Y HA 0.283 4.833 4.550 -0.000 0.000 0.333 170 Y C 0.794 176.720 175.900 0.044 0.000 1.036 170 Y CA -0.226 57.872 58.100 -0.004 0.000 1.287 170 Y CB 0.520 38.966 38.460 -0.024 0.000 1.132 170 Y HN 0.681 nan 8.280 nan 0.000 0.510 171 K N 2.145 122.624 120.400 0.130 0.000 2.382 171 K HA 0.534 4.854 4.320 -0.000 0.000 0.275 171 K C -1.152 175.593 176.600 0.241 0.000 1.009 171 K CA -0.078 56.320 56.287 0.185 0.000 0.970 171 K CB 0.542 33.115 32.500 0.123 0.000 0.934 171 K HN 0.408 nan 8.250 nan 0.000 0.479 172 V N 2.491 122.637 119.914 0.386 0.000 2.969 172 V HA 0.255 4.375 4.120 -0.000 0.000 0.304 172 V C -0.429 176.104 176.094 0.732 0.000 1.192 172 V CA -0.926 61.652 62.300 0.462 0.000 0.962 172 V CB 1.972 33.983 31.823 0.313 0.000 1.045 172 V HN 1.071 nan 8.190 nan 0.000 0.428 173 T N -0.806 114.081 114.554 0.555 0.000 2.905 173 T HA 0.849 5.199 4.350 -0.000 0.000 0.283 173 T C -0.626 174.382 174.700 0.514 0.000 1.031 173 T CA -0.866 61.507 62.100 0.454 0.000 1.002 173 T CB 2.039 71.043 68.868 0.227 0.000 1.200 173 T HN 1.417 nan 8.240 nan 0.000 0.560 174 C N 1.974 121.456 119.300 0.304 0.000 3.252 174 C HA 0.639 5.099 4.460 -0.000 0.000 0.447 174 C C -1.482 173.612 174.990 0.174 0.000 0.926 174 C CA 0.028 59.226 59.018 0.300 0.000 1.211 174 C CB -0.117 27.919 27.740 0.493 0.000 1.616 174 C HN 1.441 nan 8.230 nan 0.000 0.626 175 S N 4.618 120.418 115.700 0.167 0.000 2.572 175 S HA 0.748 5.218 4.470 -0.000 0.000 0.274 175 S C -1.007 173.738 174.600 0.243 0.000 1.150 175 S CA -0.692 57.578 58.200 0.118 0.000 0.944 175 S CB 1.252 64.421 63.200 -0.051 0.000 1.071 175 S HN 1.092 nan 8.310 nan 0.000 0.479 176 V N 3.251 123.321 119.914 0.261 0.000 2.546 176 V HA 0.707 4.826 4.120 -0.000 0.000 0.284 176 V C 0.452 176.600 176.094 0.090 0.000 1.050 176 V CA -0.345 62.127 62.300 0.286 0.000 0.981 176 V CB 1.051 33.041 31.823 0.279 0.000 0.990 176 V HN 0.986 nan 8.190 nan 0.000 0.474 177 R N 3.680 124.149 120.500 -0.052 0.000 2.725 177 R HA 0.193 4.533 4.340 -0.000 0.000 0.276 177 R C -1.127 175.074 176.300 -0.165 0.000 1.189 177 R CA -0.539 55.511 56.100 -0.085 0.000 1.083 177 R CB 1.382 31.643 30.300 -0.064 0.000 1.262 177 R HN 0.862 nan 8.270 nan 0.000 0.415 178 Q N 2.617 122.350 119.800 -0.112 0.000 2.323 178 Q HA 0.106 4.446 4.340 -0.000 0.000 0.257 178 Q C 0.797 176.744 176.000 -0.087 0.000 1.022 178 Q CA 0.189 55.925 55.803 -0.113 0.000 0.919 178 Q CB 1.121 29.815 28.738 -0.074 0.000 1.220 178 Q HN 0.789 nan 8.270 nan 0.000 0.427 179 S N 2.301 117.945 115.700 -0.094 0.000 2.368 179 S HA -0.144 4.325 4.470 -0.000 0.000 0.225 179 S C 1.102 175.679 174.600 -0.039 0.000 1.030 179 S CA 1.316 59.479 58.200 -0.063 0.000 0.999 179 S CB -0.085 63.081 63.200 -0.057 0.000 0.844 179 S HN 0.704 nan 8.310 nan 0.000 0.459 180 S N 0.581 116.261 115.700 -0.033 0.000 4.174 180 S HA 0.806 5.276 4.470 -0.000 0.000 0.210 180 S C 0.982 175.569 174.600 -0.022 0.000 1.163 180 S CA -0.067 58.123 58.200 -0.018 0.000 1.560 180 S CB 0.487 63.687 63.200 -0.000 0.000 1.473 180 S HN 0.843 nan 8.310 nan 0.000 0.742 181 A N -0.205 122.608 122.820 -0.012 0.000 2.469 181 A HA 0.512 4.831 4.320 -0.000 0.000 0.245 181 A C 0.953 178.509 177.584 -0.047 0.000 1.221 181 A CA -0.116 51.906 52.037 -0.025 0.000 0.946 181 A CB 0.031 19.028 19.000 -0.005 0.000 1.049 181 A HN 0.568 nan 8.150 nan 0.000 0.529 182 Q N -0.055 119.732 119.800 -0.021 0.000 2.057 182 Q HA 0.272 4.612 4.340 -0.000 0.000 0.216 182 Q C -1.119 174.886 176.000 0.009 0.000 0.788 182 Q CA -0.181 55.606 55.803 -0.026 0.000 1.053 182 Q CB 0.731 29.544 28.738 0.126 0.000 1.210 182 Q HN 0.439 nan 8.270 nan 0.000 0.455 183 N N 0.507 119.197 118.700 -0.017 0.000 2.708 183 N HA 0.431 5.171 4.740 -0.000 0.000 0.257 183 N C -1.295 174.169 175.510 -0.076 0.000 1.373 183 N CA -0.628 52.414 53.050 -0.013 0.000 0.843 183 N CB 1.780 40.284 38.487 0.028 0.000 1.503 183 N HN -0.072 nan 8.380 nan 0.000 0.504 184 R N 1.319 121.746 120.500 -0.121 0.000 2.575 184 R HA 0.290 4.630 4.340 -0.000 0.000 0.292 184 R C -0.649 175.368 176.300 -0.471 0.000 1.246 184 R CA -0.506 55.437 56.100 -0.263 0.000 0.973 184 R CB 2.201 32.377 30.300 -0.208 0.000 1.187 184 R HN 0.497 nan 8.270 nan 0.000 0.478 185 K N 1.983 122.109 120.400 -0.457 0.000 2.087 185 K HA 0.488 4.808 4.320 -0.000 0.000 0.255 185 K C -0.895 175.298 176.600 -0.679 0.000 0.988 185 K CA -0.192 55.852 56.287 -0.406 0.000 0.915 185 K CB 0.921 33.322 32.500 -0.165 0.000 1.043 185 K HN 0.335 nan 8.250 nan 0.000 0.457 186 Y N -0.940 119.388 120.300 0.047 0.000 2.705 186 Y HA 0.394 4.944 4.550 -0.000 0.000 0.332 186 Y C -0.658 175.278 175.900 0.059 0.000 1.157 186 Y CA -0.991 57.141 58.100 0.053 0.000 1.091 186 Y CB 2.817 41.314 38.460 0.061 0.000 1.301 186 Y HN 0.396 nan 8.280 nan 0.000 0.488 187 T N 2.462 117.174 114.554 0.264 0.000 3.566 187 T HA 0.430 4.779 4.350 -0.000 0.000 0.330 187 T C -1.111 173.700 174.700 0.185 0.000 0.877 187 T CA -0.366 61.839 62.100 0.174 0.000 1.030 187 T CB 0.038 68.970 68.868 0.107 0.000 1.033 187 T HN 0.386 nan 8.240 nan 0.000 0.463 188 I N 3.823 124.503 120.570 0.184 0.000 2.621 188 I HA 0.292 4.462 4.170 -0.000 0.000 0.276 188 I C 0.377 176.605 176.117 0.185 0.000 1.118 188 I CA -0.729 60.691 61.300 0.199 0.000 1.159 188 I CB 0.845 38.947 38.000 0.170 0.000 1.357 188 I HN 0.284 nan 8.210 nan 0.000 0.513 189 K N 3.526 124.046 120.400 0.200 0.000 2.120 189 K HA 0.692 5.012 4.320 -0.000 0.000 0.245 189 K C -0.646 176.076 176.600 0.203 0.000 1.024 189 K CA -0.619 55.788 56.287 0.201 0.000 0.906 189 K CB 1.781 34.408 32.500 0.212 0.000 1.051 189 K HN 0.146 nan 8.250 nan 0.000 0.491 190 V N 1.563 121.586 119.914 0.182 0.000 2.737 190 V HA 0.102 4.222 4.120 -0.000 0.000 0.298 190 V C -1.404 174.729 176.094 0.065 0.000 1.163 190 V CA -0.783 61.601 62.300 0.140 0.000 0.925 190 V CB 1.840 33.733 31.823 0.117 0.000 1.037 190 V HN 0.725 nan 8.190 nan 0.000 0.433 191 E N 3.480 123.694 120.200 0.023 0.000 2.114 191 E HA 0.522 4.871 4.350 -0.000 0.000 0.266 191 E C -1.086 175.452 176.600 -0.103 0.000 0.896 191 E CA -0.546 55.776 56.400 -0.131 0.000 0.750 191 E CB 2.478 32.082 29.700 -0.159 0.000 1.121 191 E HN 0.426 nan 8.360 nan 0.000 0.413 192 V N 6.318 126.190 119.914 -0.070 0.000 2.348 192 V HA 0.238 4.358 4.120 -0.000 0.000 0.270 192 V C -1.667 174.338 176.094 -0.149 0.000 1.037 192 V CA -1.482 60.763 62.300 -0.092 0.000 0.872 192 V CB 0.752 32.671 31.823 0.160 0.000 1.002 192 V HN 0.573 nan 8.190 nan 0.000 0.464 193 P HA 0.402 nan 4.420 nan 0.000 0.312 193 P C -1.194 175.591 177.300 -0.858 0.000 1.308 193 P CA -0.667 62.032 63.100 -0.667 0.000 0.743 193 P CB 1.202 32.537 31.700 -0.609 0.000 1.364 194 K N -0.685 119.165 120.400 -0.916 0.000 2.535 194 K HA 0.313 4.633 4.320 -0.000 0.000 0.250 194 K C -1.356 175.008 176.600 -0.393 0.000 0.948 194 K CA -0.772 55.071 56.287 -0.740 0.000 0.796 194 K CB 0.918 32.680 32.500 -1.230 0.000 1.216 194 K HN 0.030 nan 8.250 nan 0.000 0.432 195 V N 4.449 124.246 119.914 -0.195 0.000 2.054 195 V HA 0.373 4.493 4.120 -0.000 0.000 0.243 195 V C 0.557 176.590 176.094 -0.101 0.000 1.480 195 V CA 0.267 62.499 62.300 -0.114 0.000 1.440 195 V CB -1.112 30.689 31.823 -0.036 0.000 1.489 195 V HN 0.804 nan 8.190 nan 0.000 0.502 196 A N 2.764 125.499 122.820 -0.142 0.000 2.580 196 A HA 0.902 5.222 4.320 -0.000 0.000 0.275 196 A C 0.323 177.857 177.584 -0.084 0.000 1.321 196 A CA -0.490 51.486 52.037 -0.102 0.000 0.924 196 A CB 0.995 19.919 19.000 -0.127 0.000 1.512 196 A HN 0.459 nan 8.150 nan 0.000 0.492 197 T N 1.150 115.663 114.554 -0.070 0.000 3.078 197 T HA 0.302 4.652 4.350 -0.000 0.000 0.328 197 T C -0.760 173.902 174.700 -0.064 0.000 0.987 197 T CA -0.270 61.794 62.100 -0.060 0.000 1.049 197 T CB 0.754 69.596 68.868 -0.042 0.000 1.011 197 T HN 0.606 nan 8.240 nan 0.000 0.463 198 Q N 2.776 122.533 119.800 -0.072 0.000 2.389 198 Q HA 0.257 4.596 4.340 -0.000 0.000 0.244 198 Q C -0.738 175.225 176.000 -0.062 0.000 1.056 198 Q CA -0.155 55.602 55.803 -0.077 0.000 0.908 198 Q CB 0.211 28.901 28.738 -0.080 0.000 1.273 198 Q HN 0.460 nan 8.270 nan 0.000 0.471 199 T N 3.879 118.398 114.554 -0.059 0.000 2.811 199 T HA 0.323 4.672 4.350 -0.000 0.000 0.309 199 T C -0.656 174.015 174.700 -0.047 0.000 1.005 199 T CA -0.339 61.734 62.100 -0.046 0.000 0.955 199 T CB 0.538 69.383 68.868 -0.038 0.000 0.970 199 T HN 0.324 nan 8.240 nan 0.000 0.496 200 V N 2.610 122.499 119.914 -0.042 0.000 2.380 200 V HA 0.684 4.804 4.120 -0.000 0.000 0.286 200 V C 0.880 176.958 176.094 -0.028 0.000 1.015 200 V CA -0.476 61.802 62.300 -0.038 0.000 0.834 200 V CB 0.979 32.778 31.823 -0.041 0.000 1.009 200 V HN 1.057 nan 8.190 nan 0.000 0.428 201 G N 3.259 112.045 108.800 -0.023 0.000 2.131 201 G HA2 0.174 4.134 3.960 -0.000 0.000 0.201 201 G HA3 0.174 4.134 3.960 -0.000 0.000 0.201 201 G C 0.985 175.875 174.900 -0.017 0.000 1.000 201 G CA 0.185 45.274 45.100 -0.018 0.000 0.680 201 G HN 2.157 nan 8.290 nan 0.000 0.514 202 G N -2.356 106.433 108.800 -0.018 0.000 2.184 202 G HA2 0.068 4.028 3.960 -0.000 0.000 0.264 202 G HA3 0.068 4.028 3.960 -0.000 0.000 0.264 202 G C 0.781 175.670 174.900 -0.017 0.000 0.975 202 G CA 1.194 46.285 45.100 -0.016 0.000 0.642 202 G HN 2.093 nan 8.290 nan 0.000 0.536 203 V N 1.163 121.066 119.914 -0.020 0.000 2.555 203 V HA 0.657 4.777 4.120 -0.000 0.000 0.302 203 V C 0.286 176.365 176.094 -0.025 0.000 1.038 203 V CA -0.377 61.911 62.300 -0.020 0.000 0.887 203 V CB 1.521 33.333 31.823 -0.019 0.000 0.991 203 V HN 0.453 nan 8.190 nan 0.000 0.434 204 E N 6.187 126.373 120.200 -0.024 0.000 1.865 204 E HA 0.258 4.608 4.350 -0.000 0.000 0.269 204 E C -0.620 175.961 176.600 -0.030 0.000 1.177 204 E CA -0.568 55.816 56.400 -0.028 0.000 0.932 204 E CB 1.026 30.712 29.700 -0.024 0.000 1.066 204 E HN 0.451 nan 8.360 nan 0.000 0.405 205 L N 4.609 125.811 121.223 -0.036 0.000 2.268 205 L HA 0.327 4.667 4.340 -0.000 0.000 0.289 205 L C -2.618 174.223 176.870 -0.048 0.000 1.064 205 L CA -2.501 52.316 54.840 -0.038 0.000 0.824 205 L CB 0.646 42.682 42.059 -0.038 0.000 1.202 205 L HN 0.245 nan 8.230 nan 0.000 0.433 206 P HA 0.121 nan 4.420 nan 0.000 0.266 206 P C -1.115 176.142 177.300 -0.073 0.000 1.419 206 P CA 0.192 63.258 63.100 -0.057 0.000 1.112 206 P CB 0.175 31.848 31.700 -0.044 0.000 1.438 207 V N 0.290 120.147 119.914 -0.094 0.000 3.078 207 V HA 0.893 5.013 4.120 -0.000 0.000 0.311 207 V C -0.355 175.633 176.094 -0.176 0.000 1.138 207 V CA -1.848 60.383 62.300 -0.116 0.000 1.007 207 V CB 1.851 33.618 31.823 -0.092 0.000 1.045 207 V HN 0.319 nan 8.190 nan 0.000 0.432 208 A N 1.435 124.122 122.820 -0.222 0.000 2.401 208 A HA 0.774 5.094 4.320 -0.000 0.000 0.259 208 A C 1.258 178.647 177.584 -0.326 0.000 1.103 208 A CA 0.118 51.937 52.037 -0.364 0.000 0.789 208 A CB 0.941 19.695 19.000 -0.411 0.000 1.035 208 A HN 2.091 nan 8.150 nan 0.000 0.491 209 A N 2.909 125.453 122.820 -0.461 0.000 2.067 209 A HA 0.342 4.662 4.320 -0.000 0.000 0.217 209 A C 0.693 178.231 177.584 -0.077 0.000 1.156 209 A CA 0.943 52.842 52.037 -0.230 0.000 0.683 209 A CB -0.196 18.734 19.000 -0.117 0.000 0.808 209 A HN 1.179 nan 8.150 nan 0.000 0.455 210 W N -2.853 118.446 121.300 -0.002 0.000 2.923 210 W HA 0.747 5.406 4.660 -0.001 0.000 0.373 210 W C -1.139 175.333 176.519 -0.079 0.000 1.205 210 W CA -1.072 56.270 57.345 -0.005 0.000 1.180 210 W CB 0.519 29.994 29.460 0.024 0.000 1.477 210 W HN -0.145 nan 8.180 nan 0.000 0.581 211 R N 0.798 121.511 120.500 0.354 0.000 2.668 211 R HA 0.468 4.808 4.340 -0.000 0.000 0.272 211 R C -0.525 175.687 176.300 -0.148 0.000 1.019 211 R CA -0.704 55.423 56.100 0.045 0.000 0.894 211 R CB 2.802 32.973 30.300 -0.214 0.000 1.228 211 R HN 0.468 nan 8.270 nan 0.000 0.460 212 S N 0.172 115.770 115.700 -0.169 0.000 2.686 212 S HA 0.447 4.917 4.470 -0.000 0.000 0.270 212 S C -0.930 173.365 174.600 -0.508 0.000 1.194 212 S CA -0.192 57.901 58.200 -0.179 0.000 0.990 212 S CB 0.429 63.636 63.200 0.011 0.000 1.029 212 S HN 0.545 nan 8.310 nan 0.000 0.560 213 Y N 1.069 121.438 120.300 0.116 0.000 2.721 213 Y HA 0.299 4.849 4.550 -0.000 0.000 0.284 213 Y C -0.559 175.402 175.900 0.102 0.000 0.976 213 Y CA -0.629 57.534 58.100 0.105 0.000 1.142 213 Y CB 0.500 39.015 38.460 0.092 0.000 1.168 213 Y HN 0.417 nan 8.280 nan 0.000 0.615 214 L N 2.761 124.100 121.223 0.195 0.000 2.536 214 L HA 0.270 4.610 4.340 -0.000 0.000 0.282 214 L C -0.249 176.718 176.870 0.162 0.000 1.174 214 L CA 0.433 55.367 54.840 0.157 0.000 0.989 214 L CB -0.220 41.907 42.059 0.113 0.000 1.311 214 L HN 0.354 nan 8.230 nan 0.000 0.455 215 N N 6.025 124.825 118.700 0.167 0.000 2.546 215 N HA 0.303 5.043 4.740 -0.000 0.000 0.238 215 N C -0.868 174.727 175.510 0.142 0.000 0.984 215 N CA -0.462 52.681 53.050 0.154 0.000 0.935 215 N CB 0.750 39.323 38.487 0.144 0.000 1.122 215 N HN 0.631 nan 8.380 nan 0.000 0.510 216 M N 1.129 120.815 119.600 0.144 0.000 2.080 216 M HA 0.484 4.964 4.480 -0.000 0.000 0.350 216 M C -0.713 175.693 176.300 0.176 0.000 1.143 216 M CA -0.515 54.876 55.300 0.152 0.000 1.064 216 M CB 0.934 33.610 32.600 0.127 0.000 1.429 216 M HN 0.078 nan 8.290 nan 0.000 0.418 217 E N 3.433 123.747 120.200 0.191 0.000 2.229 217 E HA 0.470 4.820 4.350 -0.000 0.000 0.283 217 E C -1.399 175.373 176.600 0.287 0.000 1.030 217 E CA -0.636 55.883 56.400 0.198 0.000 0.836 217 E CB 1.910 31.678 29.700 0.113 0.000 1.068 217 E HN 0.618 nan 8.360 nan 0.000 0.401 218 L N 2.897 124.298 121.223 0.296 0.000 2.376 218 L HA 0.327 4.667 4.340 -0.000 0.000 0.275 218 L C -0.936 176.076 176.870 0.237 0.000 0.987 218 L CA -0.224 54.797 54.840 0.302 0.000 0.828 218 L CB 2.026 44.247 42.059 0.270 0.000 1.249 218 L HN 0.317 nan 8.230 nan 0.000 0.409 219 T N 6.741 121.427 114.554 0.220 0.000 2.743 219 T HA 0.611 4.960 4.350 -0.000 0.000 0.292 219 T C -0.061 174.653 174.700 0.023 0.000 0.972 219 T CA 0.052 62.221 62.100 0.115 0.000 0.967 219 T CB 0.348 69.358 68.868 0.235 0.000 0.926 219 T HN 0.428 nan 8.240 nan 0.000 0.459 220 I N 5.696 126.230 120.570 -0.060 0.000 2.420 220 I HA 0.310 4.480 4.170 -0.000 0.000 0.282 220 I C -2.423 173.647 176.117 -0.078 0.000 1.019 220 I CA -2.639 58.556 61.300 -0.175 0.000 1.130 220 I CB 2.062 39.964 38.000 -0.163 0.000 1.262 220 I HN 0.302 nan 8.210 nan 0.000 0.454 221 P HA 0.107 nan 4.420 nan 0.000 0.271 221 P C 1.104 178.405 177.300 0.001 0.000 1.244 221 P CA -0.162 62.984 63.100 0.077 0.000 0.793 221 P CB 0.711 32.580 31.700 0.282 0.000 0.984 222 I N -3.455 117.042 120.570 -0.122 0.000 2.617 222 I HA -0.096 4.074 4.170 -0.000 0.000 0.256 222 I C 1.361 177.388 176.117 -0.151 0.000 1.167 222 I CA 1.388 62.568 61.300 -0.201 0.000 1.469 222 I CB -0.733 37.049 38.000 -0.363 0.000 1.098 222 I HN 0.058 nan 8.210 nan 0.000 0.436 223 F N 2.837 122.833 119.950 0.077 0.000 2.186 223 F HA 0.167 4.694 4.527 -0.001 0.000 0.299 223 F C 2.062 177.931 175.800 0.116 0.000 1.090 223 F CA 0.286 58.338 58.000 0.086 0.000 1.307 223 F CB -0.844 38.210 39.000 0.090 0.000 1.019 223 F HN 0.007 nan 8.300 nan 0.000 0.489 224 A N 1.067 124.089 122.820 0.336 0.000 2.515 224 A HA 0.289 4.609 4.320 -0.000 0.000 0.263 224 A C 0.707 178.393 177.584 0.170 0.000 1.096 224 A CA -0.075 52.153 52.037 0.317 0.000 0.769 224 A CB -0.642 18.548 19.000 0.317 0.000 1.040 224 A HN 0.226 nan 8.150 nan 0.000 0.505 225 T N 2.109 116.762 114.554 0.166 0.000 2.652 225 T HA 0.019 4.368 4.350 -0.000 0.000 0.319 225 T C 1.117 175.860 174.700 0.072 0.000 1.029 225 T CA 0.204 62.367 62.100 0.105 0.000 0.990 225 T CB 0.074 69.003 68.868 0.102 0.000 1.098 225 T HN 0.697 nan 8.240 nan 0.000 0.520 226 N N -0.021 118.710 118.700 0.052 0.000 2.413 226 N HA 0.102 4.842 4.740 -0.000 0.000 0.207 226 N C 0.426 175.958 175.510 0.037 0.000 1.206 226 N CA -0.232 52.838 53.050 0.032 0.000 0.832 226 N CB 0.160 38.663 38.487 0.026 0.000 1.037 226 N HN 0.198 nan 8.380 nan 0.000 0.467 227 S N -0.611 115.125 115.700 0.061 0.000 2.701 227 S HA 0.112 4.582 4.470 -0.000 0.000 0.242 227 S C 0.450 175.111 174.600 0.102 0.000 1.025 227 S CA -0.320 57.922 58.200 0.070 0.000 1.016 227 S CB 0.566 63.810 63.200 0.074 0.000 0.977 227 S HN 0.250 nan 8.310 nan 0.000 0.546 228 D N 0.800 121.267 120.400 0.112 0.000 2.338 228 D HA 0.111 4.751 4.640 -0.000 0.000 0.224 228 D C 1.733 178.041 176.300 0.014 0.000 0.967 228 D CA 0.502 54.613 54.000 0.185 0.000 0.896 228 D CB -0.114 40.888 40.800 0.337 0.000 1.028 228 D HN 0.293 nan 8.370 nan 0.000 0.493 229 C N 1.126 120.369 119.300 -0.095 0.000 2.411 229 C HA -0.069 4.391 4.460 -0.000 0.000 0.279 229 C C 2.493 177.448 174.990 -0.058 0.000 1.288 229 C CA 0.413 59.350 59.018 -0.135 0.000 1.764 229 C CB -0.670 27.000 27.740 -0.117 0.000 1.974 229 C HN 0.415 nan 8.230 nan 0.000 0.498 230 E N 0.410 120.602 120.200 -0.014 0.000 2.110 230 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 230 E C 1.356 177.969 176.600 0.020 0.000 0.988 230 E CA 1.008 57.407 56.400 -0.001 0.000 0.804 230 E CB 0.051 29.758 29.700 0.011 0.000 0.745 230 E HN 0.539 nan 8.360 nan 0.000 0.458 231 L N 0.155 121.412 121.223 0.057 0.000 2.592 231 L HA 0.096 4.436 4.340 -0.000 0.000 0.227 231 L C 1.615 178.561 176.870 0.126 0.000 1.127 231 L CA 0.402 55.299 54.840 0.096 0.000 0.884 231 L CB 0.216 42.356 42.059 0.136 0.000 1.065 231 L HN 0.153 nan 8.230 nan 0.000 0.457 232 I N -2.082 118.532 120.570 0.074 0.000 2.494 232 I HA -0.114 4.056 4.170 -0.000 0.000 0.250 232 I C 2.357 178.498 176.117 0.040 0.000 1.112 232 I CA 0.500 61.837 61.300 0.063 0.000 1.438 232 I CB -0.139 37.788 38.000 -0.121 0.000 1.111 232 I HN 0.082 nan 8.210 nan 0.000 0.431 233 V N 1.825 121.739 119.914 -0.000 0.000 2.295 233 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 233 V C 2.206 178.303 176.094 0.006 0.000 1.049 233 V CA 1.838 64.132 62.300 -0.010 0.000 1.024 233 V CB -0.410 31.390 31.823 -0.039 0.000 0.648 233 V HN 0.306 nan 8.190 nan 0.000 0.447 234 K N 0.635 121.043 120.400 0.014 0.000 2.555 234 K HA 0.189 4.509 4.320 -0.000 0.000 0.193 234 K C 1.498 178.119 176.600 0.035 0.000 1.032 234 K CA 1.015 57.310 56.287 0.013 0.000 1.004 234 K CB -0.467 32.039 32.500 0.010 0.000 0.804 234 K HN 0.619 nan 8.250 nan 0.000 0.496 235 A N -0.300 122.560 122.820 0.067 0.000 2.167 235 A HA 0.218 4.538 4.320 -0.000 0.000 0.208 235 A C 1.909 179.551 177.584 0.096 0.000 1.198 235 A CA 0.003 52.105 52.037 0.108 0.000 0.863 235 A CB 0.111 19.232 19.000 0.201 0.000 0.904 235 A HN 0.114 nan 8.150 nan 0.000 0.484 236 M N -0.427 119.214 119.600 0.069 0.000 2.398 236 M HA -0.049 4.431 4.480 -0.000 0.000 0.261 236 M C 2.451 178.771 176.300 0.034 0.000 1.125 236 M CA 1.463 56.799 55.300 0.060 0.000 1.183 236 M CB -0.250 32.384 32.600 0.056 0.000 1.322 236 M HN 0.612 nan 8.290 nan 0.000 0.467 237 Q N 0.107 119.915 119.800 0.014 0.000 2.163 237 Q HA 0.026 4.366 4.340 -0.000 0.000 0.198 237 Q C 1.539 177.532 176.000 -0.011 0.000 0.954 237 Q CA 1.451 57.251 55.803 -0.005 0.000 0.851 237 Q CB -0.580 28.144 28.738 -0.023 0.000 0.928 237 Q HN 0.475 nan 8.270 nan 0.000 0.459 238 G N 0.906 109.704 108.800 -0.003 0.000 3.234 238 G HA2 0.156 4.116 3.960 -0.000 0.000 0.221 238 G HA3 0.156 4.116 3.960 -0.000 0.000 0.221 238 G C 0.752 175.647 174.900 -0.008 0.000 1.229 238 G CA -0.017 45.078 45.100 -0.009 0.000 0.909 238 G HN 0.293 nan 8.290 nan 0.000 0.510 239 L N -1.060 120.159 121.223 -0.007 0.000 2.624 239 L HA 0.530 4.869 4.340 -0.000 0.000 0.222 239 L C 0.449 177.285 176.870 -0.057 0.000 1.046 239 L CA 0.673 55.504 54.840 -0.014 0.000 0.872 239 L CB 0.499 42.571 42.059 0.021 0.000 1.190 239 L HN 0.027 nan 8.230 nan 0.000 0.487 240 L N 0.611 121.806 121.223 -0.047 0.000 2.417 240 L HA 0.402 4.742 4.340 -0.000 0.000 0.259 240 L C 0.373 177.212 176.870 -0.053 0.000 1.023 240 L CA -0.436 54.365 54.840 -0.065 0.000 0.901 240 L CB 1.159 43.189 42.059 -0.048 0.000 1.227 240 L HN -0.091 nan 8.230 nan 0.000 0.454 241 K N 0.657 121.020 120.400 -0.061 0.000 2.157 241 K HA 0.209 4.528 4.320 -0.000 0.000 0.207 241 K C 0.229 176.800 176.600 -0.048 0.000 1.030 241 K CA 0.536 56.793 56.287 -0.050 0.000 0.965 241 K CB 0.455 32.925 32.500 -0.049 0.000 0.877 241 K HN 0.420 nan 8.250 nan 0.000 0.460 242 D N -1.404 118.963 120.400 -0.055 0.000 3.709 242 D HA 0.170 4.809 4.640 -0.000 0.000 0.246 242 D C -0.155 176.111 176.300 -0.057 0.000 1.445 242 D CA 0.712 54.683 54.000 -0.048 0.000 0.861 242 D CB -0.066 40.712 40.800 -0.038 0.000 1.433 242 D HN 0.405 nan 8.370 nan 0.000 0.723 243 G N 1.658 110.413 108.800 -0.075 0.000 2.183 243 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.168 243 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.168 243 G C 0.309 175.135 174.900 -0.122 0.000 1.008 243 G CA -0.158 44.891 45.100 -0.086 0.000 0.677 243 G HN 0.493 nan 8.290 nan 0.000 0.498 244 N N 1.214 119.829 118.700 -0.143 0.000 2.381 244 N HA 0.139 4.879 4.740 -0.000 0.000 0.241 244 N C -0.769 174.551 175.510 -0.317 0.000 1.279 244 N CA -0.297 52.634 53.050 -0.198 0.000 0.896 244 N CB 1.251 39.629 38.487 -0.182 0.000 1.118 244 N HN -0.051 nan 8.380 nan 0.000 0.438 245 P HA -0.146 nan 4.420 nan 0.000 0.218 245 P C 1.003 177.808 177.300 -0.825 0.000 1.147 245 P CA 1.408 64.073 63.100 -0.725 0.000 0.827 245 P CB 0.194 31.160 31.700 -1.223 0.000 0.778 246 I N -0.781 119.336 120.570 -0.754 0.000 2.556 246 I HA 0.013 4.183 4.170 -0.000 0.000 0.251 246 I C -0.663 175.265 176.117 -0.315 0.000 1.105 246 I CA 0.734 61.666 61.300 -0.612 0.000 1.436 246 I CB -1.501 36.183 38.000 -0.527 0.000 1.139 246 I HN -0.006 nan 8.210 nan 0.000 0.438 247 P HA 0.023 nan 4.420 nan 0.000 0.251 247 P C 1.471 178.688 177.300 -0.138 0.000 1.223 247 P CA 0.861 63.869 63.100 -0.153 0.000 0.796 247 P CB 0.353 31.982 31.700 -0.118 0.000 1.068 248 S N -0.032 115.570 115.700 -0.162 0.000 2.453 248 S HA 0.036 4.506 4.470 -0.000 0.000 0.231 248 S C 1.939 176.480 174.600 -0.099 0.000 1.005 248 S CA 0.870 59.000 58.200 -0.116 0.000 0.949 248 S CB -0.643 62.488 63.200 -0.115 0.000 0.774 248 S HN 0.120 nan 8.310 nan 0.000 0.510 249 A N 1.191 123.940 122.820 -0.118 0.000 1.968 249 A HA 0.183 4.503 4.320 -0.000 0.000 0.217 249 A C 1.754 179.264 177.584 -0.124 0.000 1.169 249 A CA 0.827 52.811 52.037 -0.089 0.000 0.638 249 A CB -0.497 18.466 19.000 -0.062 0.000 0.812 249 A HN 0.631 nan 8.150 nan 0.000 0.446 250 I N -1.056 119.435 120.570 -0.132 0.000 3.444 250 I HA 0.019 4.189 4.170 -0.000 0.000 0.287 250 I C 1.705 177.754 176.117 -0.114 0.000 1.302 250 I CA 0.767 61.980 61.300 -0.146 0.000 1.368 250 I CB 0.058 37.990 38.000 -0.113 0.000 1.048 250 I HN 0.334 nan 8.210 nan 0.000 0.487 251 A N 0.204 122.968 122.820 -0.094 0.000 2.600 251 A HA 0.793 5.113 4.320 -0.000 0.000 0.252 251 A C 0.552 178.100 177.584 -0.060 0.000 1.200 251 A CA 0.404 52.400 52.037 -0.070 0.000 0.981 251 A CB 0.435 19.401 19.000 -0.057 0.000 1.207 251 A HN 0.254 nan 8.150 nan 0.000 0.577 252 A N -0.935 121.846 122.820 -0.065 0.000 2.515 252 A HA 0.501 4.821 4.320 -0.000 0.000 0.292 252 A C 0.664 178.217 177.584 -0.053 0.000 1.065 252 A CA 0.188 52.194 52.037 -0.053 0.000 0.641 252 A CB -0.335 18.641 19.000 -0.041 0.000 1.306 252 A HN -0.031 nan 8.150 nan 0.000 0.441 253 N N 0.906 119.572 118.700 -0.056 0.000 2.091 253 N HA -0.151 4.589 4.740 -0.000 0.000 0.193 253 N C 0.957 176.445 175.510 -0.035 0.000 1.021 253 N CA 1.969 54.984 53.050 -0.058 0.000 0.862 253 N CB -0.373 38.055 38.487 -0.098 0.000 1.018 253 N HN 1.027 nan 8.380 nan 0.000 0.429 254 S N -0.479 115.205 115.700 -0.026 0.000 2.670 254 S HA 0.177 4.647 4.470 -0.000 0.000 0.308 254 S C 1.317 175.956 174.600 0.065 0.000 1.232 254 S CA -0.131 58.109 58.200 0.067 0.000 1.126 254 S CB 0.748 64.032 63.200 0.141 0.000 0.897 254 S HN 0.350 nan 8.310 nan 0.000 0.508 255 G N 2.496 111.371 108.800 0.125 0.000 2.396 255 G HA2 0.154 4.114 3.960 -0.000 0.000 0.214 255 G HA3 0.154 4.114 3.960 -0.000 0.000 0.214 255 G C 0.621 175.590 174.900 0.114 0.000 1.166 255 G CA 0.182 45.378 45.100 0.159 0.000 0.793 255 G HN 0.723 nan 8.290 nan 0.000 0.533 256 I N -0.743 119.912 120.570 0.141 0.000 2.727 256 I HA 0.237 4.407 4.170 -0.000 0.000 0.319 256 I C -0.832 175.346 176.117 0.100 0.000 1.510 256 I CA -1.212 60.092 61.300 0.007 0.000 0.795 256 I CB -0.423 37.605 38.000 0.047 0.000 1.827 256 I HN 0.155 nan 8.210 nan 0.000 0.624 257 Y N 0.000 120.305 120.300 0.008 0.000 2.660 257 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 257 Y CA 0.000 58.113 58.100 0.021 0.000 1.940 257 Y CB 0.000 38.469 38.460 0.015 0.000 1.050 257 Y HN 0.000 nan 8.280 nan 0.000 0.758