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 1p7q_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWEP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.878 174.900 -0.037 0.000 0.946 1 G CA 0.000 45.147 45.100 0.078 0.000 0.502 2 S N 0.932 116.491 115.700 -0.235 0.000 2.610 2 S HA 0.788 5.258 4.470 -0.000 0.000 0.273 2 S C -0.663 173.539 174.600 -0.663 0.000 1.274 2 S CA -0.397 57.631 58.200 -0.286 0.000 1.023 2 S CB 0.907 64.017 63.200 -0.150 0.000 0.962 2 S HN 0.549 nan 8.310 nan 0.000 0.523 3 H N 0.116 119.112 119.070 -0.122 0.000 2.942 3 H HA 0.687 5.243 4.556 -0.000 0.000 0.316 3 H C -0.927 174.346 175.328 -0.092 0.000 1.323 3 H CA -0.772 55.191 56.048 -0.143 0.000 1.144 3 H CB 1.631 31.217 29.762 -0.294 0.000 1.866 3 H HN 0.713 nan 8.280 nan 0.000 0.545 4 S N 0.623 116.390 115.700 0.113 0.000 2.590 4 S HA 0.330 4.799 4.470 -0.000 0.000 0.286 4 S C -0.944 173.753 174.600 0.161 0.000 1.147 4 S CA -0.895 57.375 58.200 0.117 0.000 0.963 4 S CB 1.299 64.591 63.200 0.153 0.000 1.124 4 S HN 0.611 nan 8.310 nan 0.000 0.458 5 M N 4.843 124.547 119.600 0.173 0.000 2.336 5 M HA 0.740 5.220 4.480 -0.000 0.000 0.342 5 M C -1.006 175.445 176.300 0.252 0.000 1.128 5 M CA -0.295 55.146 55.300 0.235 0.000 1.016 5 M CB 1.142 33.917 32.600 0.291 0.000 1.665 5 M HN 0.964 nan 8.290 nan 0.000 0.445 6 R N 3.462 124.101 120.500 0.232 0.000 2.663 6 R HA 0.390 4.730 4.340 -0.000 0.000 0.267 6 R C -2.529 173.774 176.300 0.006 0.000 1.038 6 R CA -0.646 55.593 56.100 0.231 0.000 0.886 6 R CB 0.616 31.188 30.300 0.453 0.000 1.249 6 R HN 0.721 nan 8.270 nan 0.000 0.463 7 Y N 0.718 120.947 120.300 -0.118 0.000 2.457 7 Y HA 0.632 5.182 4.550 -0.000 0.000 0.333 7 Y C -0.424 175.132 175.900 -0.574 0.000 1.119 7 Y CA -0.658 57.191 58.100 -0.420 0.000 1.143 7 Y CB 1.719 39.614 38.460 -0.942 0.000 1.230 7 Y HN 0.416 nan 8.280 nan 0.000 0.469 8 F N 2.456 122.047 119.950 -0.599 0.000 2.507 8 F HA 0.557 5.084 4.527 -0.000 0.000 0.325 8 F C -1.229 174.102 175.800 -0.783 0.000 1.116 8 F CA -1.380 56.339 58.000 -0.469 0.000 0.930 8 F CB 1.070 39.922 39.000 -0.247 0.000 1.146 8 F HN 0.177 nan 8.300 nan 0.000 0.447 9 F N 0.707 120.638 119.950 -0.032 0.000 2.547 9 F HA 0.671 5.198 4.527 -0.000 0.000 0.316 9 F C -0.321 175.350 175.800 -0.214 0.000 1.121 9 F CA -0.982 56.906 58.000 -0.186 0.000 0.911 9 F CB 2.552 41.492 39.000 -0.100 0.000 1.179 9 F HN 0.218 nan 8.300 nan 0.000 0.443 10 T N 0.977 115.442 114.554 -0.149 0.000 3.186 10 T HA 0.302 4.652 4.350 -0.000 0.000 0.320 10 T C -0.856 173.851 174.700 0.012 0.000 0.955 10 T CA -0.741 61.331 62.100 -0.047 0.000 1.030 10 T CB 1.386 70.237 68.868 -0.028 0.000 1.013 10 T HN 0.510 nan 8.240 nan 0.000 0.454 11 S N 2.215 118.031 115.700 0.194 0.000 2.489 11 S HA 0.754 5.224 4.470 -0.000 0.000 0.291 11 S C -0.550 174.176 174.600 0.210 0.000 1.151 11 S CA -0.571 57.818 58.200 0.315 0.000 1.082 11 S CB 1.247 64.706 63.200 0.431 0.000 1.019 11 S HN 0.620 nan 8.310 nan 0.000 0.492 12 V N 5.812 125.832 119.914 0.176 0.000 2.462 12 V HA 0.521 4.641 4.120 -0.000 0.000 0.288 12 V C 0.006 176.178 176.094 0.130 0.000 1.020 12 V CA -0.463 61.920 62.300 0.138 0.000 0.857 12 V CB 1.339 33.214 31.823 0.086 0.000 1.013 12 V HN 1.123 nan 8.190 nan 0.000 0.431 13 S N 6.848 122.637 115.700 0.150 0.000 2.563 13 S HA 0.350 4.820 4.470 -0.000 0.000 0.284 13 S C 0.138 174.793 174.600 0.093 0.000 1.331 13 S CA -0.184 58.095 58.200 0.132 0.000 1.047 13 S CB 0.320 63.620 63.200 0.165 0.000 0.859 13 S HN 1.014 nan 8.310 nan 0.000 0.514 14 R N 0.875 121.421 120.500 0.078 0.000 2.718 14 R HA 0.365 4.705 4.340 -0.000 0.000 0.266 14 R C -3.116 173.214 176.300 0.051 0.000 1.776 14 R CA -1.735 54.397 56.100 0.053 0.000 1.567 14 R CB 0.279 30.606 30.300 0.046 0.000 1.336 14 R HN 0.426 nan 8.270 nan 0.000 0.619 15 P HA -0.163 nan 4.420 nan 0.000 0.264 15 P C 0.930 178.253 177.300 0.038 0.000 1.173 15 P CA 2.012 65.143 63.100 0.052 0.000 0.761 15 P CB 0.781 32.514 31.700 0.056 0.000 0.794 16 G N 1.707 110.528 108.800 0.035 0.000 3.163 16 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.227 16 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.227 16 G C 0.865 175.781 174.900 0.027 0.000 1.300 16 G CA 0.573 45.690 45.100 0.028 0.000 0.867 16 G HN 0.906 nan 8.290 nan 0.000 0.533 17 R N 1.684 122.201 120.500 0.028 0.000 4.045 17 R HA 0.610 4.950 4.340 -0.000 0.000 0.174 17 R C 2.402 178.722 176.300 0.034 0.000 1.805 17 R CA 1.405 57.521 56.100 0.027 0.000 1.368 17 R CB -1.432 28.884 30.300 0.026 0.000 1.362 17 R HN 2.568 nan 8.270 nan 0.000 0.777 18 G N 0.985 109.804 108.800 0.032 0.000 2.602 18 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.306 18 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.306 18 G C 0.293 175.219 174.900 0.045 0.000 1.301 18 G CA 0.617 45.739 45.100 0.035 0.000 0.974 18 G HN 1.256 nan 8.290 nan 0.000 0.547 19 E N 2.285 122.515 120.200 0.051 0.000 2.349 19 E HA 0.539 4.889 4.350 -0.000 0.000 0.262 19 E C -2.274 174.374 176.600 0.080 0.000 1.088 19 E CA -1.498 54.940 56.400 0.063 0.000 0.899 19 E CB 1.024 30.762 29.700 0.064 0.000 1.044 19 E HN 0.520 nan 8.360 nan 0.000 0.420 20 P HA -0.000 nan 4.420 nan 0.000 0.272 20 P C -0.791 176.598 177.300 0.148 0.000 1.230 20 P CA -0.237 62.935 63.100 0.119 0.000 0.788 20 P CB 0.782 32.564 31.700 0.138 0.000 0.949 21 R N 1.758 122.346 120.500 0.146 0.000 2.441 21 R HA 0.414 4.754 4.340 -0.000 0.000 0.284 21 R C -1.096 175.360 176.300 0.260 0.000 1.070 21 R CA -0.443 55.756 56.100 0.166 0.000 1.047 21 R CB 0.153 30.512 30.300 0.098 0.000 1.016 21 R HN 0.424 nan 8.270 nan 0.000 0.477 22 F N 5.281 125.310 119.950 0.132 0.000 2.520 22 F HA 0.570 5.097 4.527 -0.000 0.000 0.322 22 F C -1.230 174.699 175.800 0.214 0.000 1.103 22 F CA -0.889 57.213 58.000 0.171 0.000 0.926 22 F CB 1.182 40.308 39.000 0.210 0.000 1.154 22 F HN 0.355 nan 8.300 nan 0.000 0.453 23 I N 4.832 124.991 120.570 -0.686 0.000 2.569 23 I HA 0.684 4.854 4.170 -0.000 0.000 0.290 23 I C -1.075 174.633 176.117 -0.682 0.000 1.088 23 I CA -0.876 60.142 61.300 -0.469 0.000 1.047 23 I CB 2.056 39.917 38.000 -0.232 0.000 1.237 23 I HN 0.765 nan 8.210 nan 0.000 0.421 24 A N 5.418 128.037 122.820 -0.335 0.000 2.371 24 A HA 0.865 5.185 4.320 -0.000 0.000 0.311 24 A C -1.545 175.909 177.584 -0.217 0.000 1.068 24 A CA -0.671 51.216 52.037 -0.250 0.000 0.744 24 A CB 2.084 21.152 19.000 0.114 0.000 1.239 24 A HN 0.498 nan 8.150 nan 0.000 0.435 25 V N 1.824 121.542 119.914 -0.327 0.000 2.733 25 V HA 0.814 4.933 4.120 -0.000 0.000 0.306 25 V C 0.122 175.897 176.094 -0.531 0.000 1.084 25 V CA 0.379 62.428 62.300 -0.419 0.000 0.905 25 V CB 1.931 33.458 31.823 -0.493 0.000 1.010 25 V HN 1.497 nan 8.190 nan 0.000 0.424 26 G N 4.852 113.211 108.800 -0.735 0.000 2.388 26 G HA2 0.705 4.665 3.960 -0.000 0.000 0.330 26 G HA3 0.705 4.665 3.960 -0.000 0.000 0.330 26 G C -1.771 172.654 174.900 -0.792 0.000 1.142 26 G CA -0.458 44.032 45.100 -1.018 0.000 0.908 26 G HN 0.692 nan 8.290 nan 0.000 0.473 27 Y N -0.051 120.210 120.300 -0.064 0.000 2.553 27 Y HA 0.523 5.073 4.550 -0.000 0.000 0.347 27 Y C -0.352 175.769 175.900 0.367 0.000 1.019 27 Y CA -1.060 57.182 58.100 0.237 0.000 1.032 27 Y CB 3.138 41.636 38.460 0.063 0.000 1.284 27 Y HN 0.354 nan 8.280 nan 0.000 0.466 28 V N 3.582 123.808 119.914 0.519 0.000 2.357 28 V HA 0.270 4.390 4.120 -0.000 0.000 0.281 28 V C -0.425 175.816 176.094 0.246 0.000 1.015 28 V CA -0.768 61.684 62.300 0.253 0.000 0.827 28 V CB 0.486 32.338 31.823 0.049 0.000 1.018 28 V HN 1.010 nan 8.190 nan 0.000 0.432 29 D N 3.042 123.555 120.400 0.187 0.000 3.935 29 D HA -0.208 4.432 4.640 -0.000 0.000 0.149 29 D C 0.294 176.606 176.300 0.020 0.000 0.932 29 D CA 1.510 55.571 54.000 0.100 0.000 1.083 29 D CB -0.312 40.579 40.800 0.152 0.000 0.549 29 D HN 0.644 nan 8.370 nan 0.000 0.577 30 D N 0.848 121.246 120.400 -0.004 0.000 2.463 30 D HA 0.145 4.785 4.640 -0.000 0.000 0.224 30 D C -0.290 176.185 176.300 0.291 0.000 1.174 30 D CA 0.381 54.337 54.000 -0.073 0.000 0.829 30 D CB 0.397 41.051 40.800 -0.243 0.000 0.993 30 D HN 0.026 nan 8.370 nan 0.000 0.497 31 T N 1.203 116.037 114.554 0.468 0.000 2.788 31 T HA 0.138 4.488 4.350 -0.000 0.000 0.296 31 T C 0.081 175.200 174.700 0.698 0.000 1.009 31 T CA -0.476 61.976 62.100 0.587 0.000 0.949 31 T CB 2.280 71.494 68.868 0.576 0.000 0.946 31 T HN -0.004 nan 8.240 nan 0.000 0.453 32 Q N 2.616 122.767 119.800 0.585 0.000 2.364 32 Q HA 0.252 4.592 4.340 -0.000 0.000 0.267 32 Q C -0.158 175.961 176.000 0.198 0.000 0.999 32 Q CA 0.086 56.017 55.803 0.213 0.000 0.886 32 Q CB 0.317 29.047 28.738 -0.014 0.000 1.243 32 Q HN 0.828 nan 8.270 nan 0.000 0.415 33 F N 1.991 121.846 119.950 -0.159 0.000 2.925 33 F HA 0.335 4.862 4.527 -0.000 0.000 0.355 33 F C -0.798 174.876 175.800 -0.210 0.000 1.073 33 F CA -0.331 57.480 58.000 -0.314 0.000 1.127 33 F CB 0.344 38.991 39.000 -0.588 0.000 1.123 33 F HN 0.217 nan 8.300 nan 0.000 0.551 34 V N 0.268 119.785 119.914 -0.663 0.000 3.242 34 V HA 0.867 4.987 4.120 -0.000 0.000 0.298 34 V C -1.069 174.847 176.094 -0.298 0.000 1.352 34 V CA -1.053 61.038 62.300 -0.348 0.000 1.052 34 V CB 2.014 33.667 31.823 -0.283 0.000 1.101 34 V HN 0.668 nan 8.190 nan 0.000 0.446 35 R N 1.648 122.085 120.500 -0.105 0.000 2.716 35 R HA 0.848 5.188 4.340 -0.000 0.000 0.271 35 R C -2.354 173.990 176.300 0.073 0.000 1.028 35 R CA -0.674 55.374 56.100 -0.087 0.000 0.883 35 R CB 1.925 32.135 30.300 -0.150 0.000 1.250 35 R HN 1.016 nan 8.270 nan 0.000 0.465 36 F N 0.712 120.613 119.950 -0.082 0.000 2.613 36 F HA 0.525 5.052 4.527 0.000 0.000 0.310 36 F C -1.701 174.075 175.800 -0.040 0.000 1.085 36 F CA -0.497 57.499 58.000 -0.008 0.000 0.945 36 F CB 2.710 41.770 39.000 0.099 0.000 1.298 36 F HN 0.795 nan 8.300 nan 0.000 0.455 37 D N 1.697 121.657 120.400 -0.733 0.000 2.474 37 D HA 0.128 4.768 4.640 -0.000 0.000 0.234 37 D C 0.415 176.496 176.300 -0.366 0.000 1.323 37 D CA 0.497 54.297 54.000 -0.333 0.000 0.915 37 D CB 0.821 41.486 40.800 -0.225 0.000 1.487 37 D HN 0.480 nan 8.370 nan 0.000 0.524 38 S N 1.530 117.183 115.700 -0.078 0.000 2.464 38 S HA -0.281 4.189 4.470 -0.000 0.000 0.255 38 S C 1.124 175.715 174.600 -0.016 0.000 1.027 38 S CA 1.374 59.614 58.200 0.067 0.000 0.994 38 S CB -0.052 63.331 63.200 0.306 0.000 0.769 38 S HN 0.407 nan 8.310 nan 0.000 0.502 39 D N 1.638 122.009 120.400 -0.047 0.000 2.354 39 D HA 0.450 5.089 4.640 -0.000 0.000 0.209 39 D C 0.817 177.071 176.300 -0.076 0.000 1.015 39 D CA 0.712 54.687 54.000 -0.040 0.000 0.867 39 D CB 0.031 40.817 40.800 -0.023 0.000 0.933 39 D HN 0.639 nan 8.370 nan 0.000 0.520 40 A N 0.393 123.132 122.820 -0.135 0.000 2.322 40 A HA 0.572 4.892 4.320 -0.000 0.000 0.269 40 A C 1.364 178.875 177.584 -0.122 0.000 1.094 40 A CA 0.158 52.112 52.037 -0.138 0.000 0.807 40 A CB 0.724 19.612 19.000 -0.187 0.000 1.047 40 A HN 0.100 nan 8.150 nan 0.000 0.487 41 A N 0.813 123.577 122.820 -0.094 0.000 2.209 41 A HA 0.071 4.390 4.320 -0.000 0.000 0.212 41 A C 2.198 179.734 177.584 -0.080 0.000 1.158 41 A CA 1.648 53.642 52.037 -0.072 0.000 0.742 41 A CB -0.886 18.080 19.000 -0.057 0.000 0.790 41 A HN 1.472 nan 8.150 nan 0.000 0.472 42 S N -1.546 114.084 115.700 -0.118 0.000 2.345 42 S HA -0.207 4.263 4.470 -0.000 0.000 0.220 42 S C 1.210 175.760 174.600 -0.084 0.000 1.031 42 S CA 1.195 59.326 58.200 -0.115 0.000 0.996 42 S CB -0.321 62.784 63.200 -0.158 0.000 0.882 42 S HN 0.494 nan 8.310 nan 0.000 0.445 43 Q N -0.400 119.319 119.800 -0.135 0.000 2.406 43 Q HA -0.145 4.195 4.340 -0.000 0.000 0.236 43 Q C -0.162 175.927 176.000 0.147 0.000 0.799 43 Q CA 1.337 57.128 55.803 -0.019 0.000 1.286 43 Q CB -1.118 27.645 28.738 0.042 0.000 1.615 43 Q HN 0.717 nan 8.270 nan 0.000 0.621 44 R N -0.558 119.987 120.500 0.075 0.000 2.795 44 R HA 0.580 4.920 4.340 -0.000 0.000 0.275 44 R C -0.400 176.049 176.300 0.249 0.000 0.981 44 R CA -0.778 55.451 56.100 0.215 0.000 0.917 44 R CB 0.865 31.224 30.300 0.098 0.000 1.202 44 R HN 0.119 nan 8.270 nan 0.000 0.469 45 M N 1.762 121.607 119.600 0.409 0.000 2.238 45 M HA 0.192 4.672 4.480 -0.000 0.000 0.350 45 M C -0.932 175.508 176.300 0.232 0.000 1.321 45 M CA 0.947 56.501 55.300 0.424 0.000 1.097 45 M CB 0.441 33.303 32.600 0.435 0.000 1.713 45 M HN 0.490 nan 8.290 nan 0.000 0.455 46 E N 6.537 126.784 120.200 0.078 0.000 2.221 46 E HA 0.561 4.911 4.350 -0.000 0.000 0.268 46 E C -2.535 173.961 176.600 -0.173 0.000 0.933 46 E CA -2.062 54.228 56.400 -0.184 0.000 0.809 46 E CB 1.114 30.701 29.700 -0.187 0.000 1.190 46 E HN 0.492 nan 8.360 nan 0.000 0.406 47 P HA 0.197 nan 4.420 nan 0.000 0.285 47 P C -0.531 176.675 177.300 -0.157 0.000 1.259 47 P CA -0.456 62.536 63.100 -0.180 0.000 0.794 47 P CB 1.039 32.514 31.700 -0.374 0.000 0.940 48 R N 1.282 121.705 120.500 -0.129 0.000 2.572 48 R HA 0.532 4.872 4.340 -0.000 0.000 0.370 48 R C 0.097 176.306 176.300 -0.152 0.000 1.005 48 R CA -0.400 55.618 56.100 -0.136 0.000 1.146 48 R CB 0.561 30.783 30.300 -0.129 0.000 1.390 48 R HN 0.498 nan 8.270 nan 0.000 0.553 49 A N 1.987 124.638 122.820 -0.282 0.000 2.422 49 A HA 0.588 4.908 4.320 -0.000 0.000 0.302 49 A C -2.084 175.220 177.584 -0.467 0.000 1.041 49 A CA -1.328 50.419 52.037 -0.485 0.000 0.708 49 A CB 2.124 20.391 19.000 -1.222 0.000 1.257 49 A HN -0.181 nan 8.150 nan 0.000 0.414 50 P HA -0.163 nan 4.420 nan 0.000 0.215 50 P C 1.241 178.525 177.300 -0.027 0.000 1.153 50 P CA 1.642 64.712 63.100 -0.050 0.000 0.853 50 P CB -0.182 31.574 31.700 0.094 0.000 0.788 51 W N -0.541 120.784 121.300 0.042 0.000 2.611 51 W HA 0.062 4.722 4.660 -0.000 0.000 0.251 51 W C 1.403 177.946 176.519 0.040 0.000 1.265 51 W CA -0.113 57.252 57.345 0.034 0.000 1.295 51 W CB -1.495 27.970 29.460 0.008 0.000 1.129 51 W HN -0.085 nan 8.180 nan 0.000 0.630 52 I N 1.048 121.401 120.570 -0.362 0.000 3.645 52 I HA 0.012 4.182 4.170 -0.000 0.000 0.300 52 I C 2.376 178.537 176.117 0.073 0.000 1.260 52 I CA 0.834 62.002 61.300 -0.220 0.000 1.365 52 I CB -0.297 37.533 38.000 -0.283 0.000 1.077 52 I HN -0.201 nan 8.210 nan 0.000 0.439 53 E N 1.111 121.340 120.200 0.049 0.000 2.085 53 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 53 E C 1.418 178.126 176.600 0.180 0.000 0.994 53 E CA 1.338 57.813 56.400 0.125 0.000 0.801 53 E CB -0.152 29.556 29.700 0.013 0.000 0.743 53 E HN 0.684 nan 8.360 nan 0.000 0.453 54 Q N 0.748 120.621 119.800 0.122 0.000 2.380 54 Q HA 0.124 4.464 4.340 -0.000 0.000 0.254 54 Q C -0.691 175.370 176.000 0.103 0.000 0.927 54 Q CA 0.281 56.155 55.803 0.119 0.000 0.950 54 Q CB 0.239 29.044 28.738 0.111 0.000 1.206 54 Q HN -0.022 nan 8.270 nan 0.000 0.414 55 E N 0.917 121.183 120.200 0.110 0.000 2.176 55 E HA 0.371 4.721 4.350 -0.000 0.000 0.267 55 E C 0.028 176.719 176.600 0.153 0.000 0.893 55 E CA -0.568 55.813 56.400 -0.032 0.000 0.761 55 E CB 1.751 31.058 29.700 -0.656 0.000 1.133 55 E HN 0.448 nan 8.360 nan 0.000 0.409 56 G N 3.016 111.913 108.800 0.161 0.000 2.683 56 G HA2 0.110 4.070 3.960 -0.000 0.000 0.260 56 G HA3 0.110 4.070 3.960 -0.000 0.000 0.260 56 G C -1.546 173.520 174.900 0.277 0.000 1.238 56 G CA -0.816 44.412 45.100 0.214 0.000 0.934 56 G HN 0.263 nan 8.290 nan 0.000 0.534 57 P HA -0.166 nan 4.420 nan 0.000 0.216 57 P C 1.592 179.026 177.300 0.223 0.000 1.167 57 P CA 1.803 65.067 63.100 0.273 0.000 0.914 57 P CB 0.069 31.880 31.700 0.184 0.000 0.793 58 E N -2.100 118.199 120.200 0.165 0.000 2.233 58 E HA -0.275 4.075 4.350 -0.000 0.000 0.210 58 E C 1.929 178.581 176.600 0.086 0.000 1.046 58 E CA 1.593 58.066 56.400 0.122 0.000 0.844 58 E CB -1.103 28.675 29.700 0.130 0.000 0.741 58 E HN 0.418 nan 8.360 nan 0.000 0.465 59 Y N -0.962 119.306 120.300 -0.052 0.000 2.114 59 Y HA -0.162 4.388 4.550 -0.000 0.000 0.284 59 Y C 1.778 177.516 175.900 -0.271 0.000 1.119 59 Y CA 1.602 59.553 58.100 -0.248 0.000 1.108 59 Y CB -0.489 37.703 38.460 -0.447 0.000 0.995 59 Y HN 0.064 nan 8.280 nan 0.000 0.491 60 W N 0.546 122.039 121.300 0.323 0.000 2.421 60 W HA -0.135 4.525 4.660 0.000 0.000 0.270 60 W C 2.079 178.642 176.519 0.072 0.000 1.233 60 W CA 0.993 58.456 57.345 0.197 0.000 1.226 60 W CB -0.296 29.277 29.460 0.189 0.000 1.121 60 W HN 0.194 nan 8.180 nan 0.000 0.579 61 D N -0.396 120.131 120.400 0.211 0.000 2.085 61 D HA -0.099 4.541 4.640 -0.000 0.000 0.199 61 D C 2.498 178.816 176.300 0.031 0.000 0.981 61 D CA 2.073 56.146 54.000 0.122 0.000 0.834 61 D CB -0.881 39.975 40.800 0.094 0.000 0.992 61 D HN -0.002 nan 8.370 nan 0.000 0.457 62 G N 0.480 109.251 108.800 -0.048 0.000 2.491 62 G HA2 -0.283 3.676 3.960 -0.000 0.000 0.218 62 G HA3 -0.283 3.676 3.960 -0.000 0.000 0.218 62 G C 1.485 176.281 174.900 -0.172 0.000 1.180 62 G CA 0.985 46.007 45.100 -0.129 0.000 0.774 62 G HN 0.241 nan 8.290 nan 0.000 0.562 63 E N 0.378 120.428 120.200 -0.249 0.000 2.267 63 E HA -0.076 4.274 4.350 -0.000 0.000 0.197 63 E C 2.628 179.185 176.600 -0.072 0.000 0.998 63 E CA 1.273 57.538 56.400 -0.224 0.000 0.830 63 E CB -0.717 28.822 29.700 -0.268 0.000 0.751 63 E HN 0.415 nan 8.360 nan 0.000 0.491 64 T N 0.716 115.282 114.554 0.019 0.000 2.894 64 T HA 0.015 4.365 4.350 -0.000 0.000 0.258 64 T C 1.850 176.528 174.700 -0.036 0.000 1.043 64 T CA 0.522 62.655 62.100 0.055 0.000 1.141 64 T CB 0.035 68.991 68.868 0.146 0.000 0.873 64 T HN 0.147 nan 8.240 nan 0.000 0.449 65 R N 1.273 121.750 120.500 -0.038 0.000 2.096 65 R HA -0.013 4.327 4.340 -0.000 0.000 0.235 65 R C 2.424 178.668 176.300 -0.093 0.000 1.127 65 R CA 1.140 57.206 56.100 -0.056 0.000 0.968 65 R CB -0.149 30.124 30.300 -0.045 0.000 0.861 65 R HN 0.341 nan 8.270 nan 0.000 0.440 66 K N 0.268 120.596 120.400 -0.120 0.000 2.076 66 K HA -0.047 4.273 4.320 -0.000 0.000 0.204 66 K C 2.138 178.637 176.600 -0.167 0.000 1.051 66 K CA 0.814 57.029 56.287 -0.119 0.000 0.949 66 K CB -0.184 32.211 32.500 -0.174 0.000 0.726 66 K HN -0.011 nan 8.250 nan 0.000 0.443 67 V N 1.748 121.499 119.914 -0.273 0.000 2.295 67 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 67 V C 1.927 177.768 176.094 -0.422 0.000 1.049 67 V CA 1.767 63.848 62.300 -0.365 0.000 1.024 67 V CB -0.195 31.387 31.823 -0.402 0.000 0.648 67 V HN 0.240 nan 8.190 nan 0.000 0.447 68 K N 0.496 120.655 120.400 -0.402 0.000 2.034 68 K HA -0.227 4.093 4.320 -0.000 0.000 0.214 68 K C 2.301 178.750 176.600 -0.251 0.000 1.051 68 K CA 2.009 58.105 56.287 -0.317 0.000 0.931 68 K CB -1.284 31.131 32.500 -0.143 0.000 0.715 68 K HN 0.610 nan 8.250 nan 0.000 0.446 69 A N 1.312 124.037 122.820 -0.158 0.000 1.859 69 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 69 A C 2.049 179.535 177.584 -0.165 0.000 1.198 69 A CA 2.251 54.211 52.037 -0.128 0.000 0.629 69 A CB -1.066 17.887 19.000 -0.079 0.000 0.830 69 A HN 0.411 nan 8.150 nan 0.000 0.446 70 H N -0.596 118.280 119.070 -0.323 0.000 2.319 70 H HA -0.110 4.446 4.556 -0.000 0.000 0.297 70 H C 2.597 177.611 175.328 -0.523 0.000 1.097 70 H CA 1.649 57.505 56.048 -0.319 0.000 1.285 70 H CB -0.530 28.985 29.762 -0.413 0.000 1.368 70 H HN 0.502 nan 8.280 nan 0.000 0.495 71 S N -0.430 114.766 115.700 -0.841 0.000 2.392 71 S HA -0.290 4.180 4.470 -0.000 0.000 0.232 71 S C 2.170 176.389 174.600 -0.634 0.000 1.041 71 S CA 1.951 59.293 58.200 -1.431 0.000 1.026 71 S CB -0.076 62.633 63.200 -0.818 0.000 0.845 71 S HN 0.456 nan 8.310 nan 0.000 0.465 72 Q N 0.668 120.263 119.800 -0.342 0.000 2.134 72 Q HA -0.003 4.337 4.340 -0.000 0.000 0.195 72 Q C 2.298 178.212 176.000 -0.144 0.000 0.958 72 Q CA 2.440 58.133 55.803 -0.184 0.000 0.840 72 Q CB -1.077 27.577 28.738 -0.140 0.000 0.918 72 Q HN 0.660 nan 8.270 nan 0.000 0.467 73 T N -1.804 112.642 114.554 -0.181 0.000 2.803 73 T HA -0.225 4.125 4.350 -0.000 0.000 0.269 73 T C 1.280 175.860 174.700 -0.201 0.000 1.052 73 T CA 1.849 63.824 62.100 -0.208 0.000 1.136 73 T CB -0.566 68.117 68.868 -0.309 0.000 0.864 73 T HN 0.479 nan 8.240 nan 0.000 0.467 74 H N 0.696 119.710 119.070 -0.093 0.000 2.363 74 H HA 0.246 4.802 4.556 -0.000 0.000 0.301 74 H C 2.567 177.904 175.328 0.015 0.000 1.074 74 H CA 1.368 57.433 56.048 0.029 0.000 1.354 74 H CB -0.264 29.560 29.762 0.103 0.000 1.397 74 H HN 0.277 nan 8.280 nan 0.000 0.516 75 R N 1.479 122.030 120.500 0.084 0.000 2.153 75 R HA -0.199 4.141 4.340 -0.000 0.000 0.252 75 R C 1.947 178.265 176.300 0.030 0.000 1.158 75 R CA 2.261 58.395 56.100 0.057 0.000 0.975 75 R CB -0.455 29.848 30.300 0.005 0.000 0.871 75 R HN 0.432 nan 8.270 nan 0.000 0.450 76 V N -1.813 118.094 119.914 -0.012 0.000 2.379 76 V HA -0.065 4.055 4.120 -0.000 0.000 0.243 76 V C 1.576 177.628 176.094 -0.070 0.000 1.035 76 V CA 1.585 63.862 62.300 -0.038 0.000 1.035 76 V CB -0.573 31.216 31.823 -0.057 0.000 0.673 76 V HN 0.115 nan 8.190 nan 0.000 0.457 77 D N 0.942 121.290 120.400 -0.087 0.000 2.172 77 D HA -0.216 4.424 4.640 -0.000 0.000 0.196 77 D C 2.215 178.393 176.300 -0.204 0.000 0.999 77 D CA 1.974 55.870 54.000 -0.174 0.000 0.856 77 D CB -0.331 40.407 40.800 -0.104 0.000 0.934 77 D HN 0.462 nan 8.370 nan 0.000 0.453 78 L N 0.339 121.526 121.223 -0.060 0.000 2.081 78 L HA -0.178 4.162 4.340 -0.000 0.000 0.212 78 L C 2.411 179.232 176.870 -0.082 0.000 1.080 78 L CA 1.688 56.516 54.840 -0.021 0.000 0.754 78 L CB -0.405 41.711 42.059 0.096 0.000 0.893 78 L HN 0.136 nan 8.230 nan 0.000 0.433 79 G N -2.341 106.415 108.800 -0.073 0.000 2.510 79 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.212 79 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.212 79 G C 1.467 176.305 174.900 -0.103 0.000 1.151 79 G CA 0.662 45.728 45.100 -0.058 0.000 0.817 79 G HN 0.243 nan 8.290 nan 0.000 0.534 80 T N 2.061 116.524 114.554 -0.152 0.000 2.720 80 T HA -0.086 4.264 4.350 -0.000 0.000 0.268 80 T C 2.273 176.775 174.700 -0.330 0.000 1.037 80 T CA 0.648 62.647 62.100 -0.169 0.000 1.144 80 T CB -0.144 68.577 68.868 -0.244 0.000 0.864 80 T HN -0.016 nan 8.240 nan 0.000 0.444 81 L N 1.600 122.489 121.223 -0.557 0.000 1.994 81 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 81 L C 3.247 179.897 176.870 -0.366 0.000 1.071 81 L CA 2.241 56.593 54.840 -0.813 0.000 0.745 81 L CB -1.658 39.537 42.059 -1.439 0.000 0.892 81 L HN 0.313 nan 8.230 nan 0.000 0.431 82 R N -0.125 120.215 120.500 -0.266 0.000 2.170 82 R HA -0.143 4.197 4.340 -0.000 0.000 0.242 82 R C 2.178 178.508 176.300 0.050 0.000 1.145 82 R CA 1.642 57.708 56.100 -0.055 0.000 0.984 82 R CB -2.033 28.230 30.300 -0.060 0.000 0.869 82 R HN 0.594 nan 8.270 nan 0.000 0.455 83 G N -0.671 108.159 108.800 0.049 0.000 2.454 83 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.214 83 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.214 83 G C 1.464 176.440 174.900 0.126 0.000 1.217 83 G CA 0.663 45.819 45.100 0.094 0.000 0.799 83 G HN 0.540 nan 8.290 nan 0.000 0.538 84 Y N -0.049 120.154 120.300 -0.162 0.000 2.332 84 Y HA -0.160 4.390 4.550 -0.000 0.000 0.283 84 Y C 2.045 177.694 175.900 -0.419 0.000 1.186 84 Y CA 0.807 58.730 58.100 -0.295 0.000 1.266 84 Y CB -0.526 37.705 38.460 -0.383 0.000 0.973 84 Y HN 0.368 nan 8.280 nan 0.000 0.548 85 Y N -1.452 118.930 120.300 0.137 0.000 2.445 85 Y HA 0.163 4.713 4.550 -0.000 0.000 0.247 85 Y C 0.635 176.575 175.900 0.067 0.000 1.129 85 Y CA -0.506 57.663 58.100 0.114 0.000 1.251 85 Y CB -0.091 38.471 38.460 0.169 0.000 1.176 85 Y HN 0.030 nan 8.280 nan 0.000 0.522 86 N N 2.052 120.837 118.700 0.142 0.000 2.556 86 N HA -0.246 4.494 4.740 -0.000 0.000 0.288 86 N C -1.208 174.371 175.510 0.114 0.000 1.226 86 N CA 0.589 53.695 53.050 0.093 0.000 0.719 86 N CB -0.538 37.984 38.487 0.058 0.000 0.923 86 N HN 0.498 nan 8.380 nan 0.000 0.544 87 Q N 0.855 120.718 119.800 0.104 0.000 2.375 87 Q HA 0.498 4.838 4.340 -0.000 0.000 0.271 87 Q C -0.034 176.034 176.000 0.114 0.000 1.074 87 Q CA -0.708 55.166 55.803 0.119 0.000 0.808 87 Q CB 1.577 30.383 28.738 0.114 0.000 1.327 87 Q HN 0.646 nan 8.270 nan 0.000 0.441 88 S N 0.623 116.393 115.700 0.117 0.000 2.580 88 S HA -0.028 4.442 4.470 -0.000 0.000 0.261 88 S C 0.658 175.325 174.600 0.113 0.000 1.366 88 S CA -0.106 58.152 58.200 0.096 0.000 0.996 88 S CB 0.648 63.895 63.200 0.079 0.000 0.902 88 S HN 0.696 nan 8.310 nan 0.000 0.566 89 E N 1.240 121.491 120.200 0.084 0.000 2.028 89 E HA -0.001 4.349 4.350 -0.000 0.000 0.191 89 E C 1.025 177.676 176.600 0.085 0.000 0.988 89 E CA 1.007 57.457 56.400 0.084 0.000 0.799 89 E CB -0.336 29.399 29.700 0.058 0.000 0.755 89 E HN 0.839 nan 8.360 nan 0.000 0.447 90 A N 1.595 124.453 122.820 0.062 0.000 2.500 90 A HA 0.417 4.737 4.320 -0.000 0.000 0.285 90 A C 0.357 177.965 177.584 0.040 0.000 1.183 90 A CA 0.875 52.939 52.037 0.044 0.000 0.851 90 A CB -0.601 18.418 19.000 0.032 0.000 1.091 90 A HN 0.267 nan 8.150 nan 0.000 0.521 91 G N 1.077 109.892 108.800 0.026 0.000 2.380 91 G HA2 0.376 4.336 3.960 -0.000 0.000 0.250 91 G HA3 0.376 4.336 3.960 -0.000 0.000 0.250 91 G C -0.381 174.468 174.900 -0.085 0.000 1.578 91 G CA -0.092 44.985 45.100 -0.039 0.000 0.974 91 G HN 1.315 nan 8.290 nan 0.000 0.680 92 S N 1.217 116.820 115.700 -0.160 0.000 2.624 92 S HA 0.775 5.245 4.470 -0.000 0.000 0.263 92 S C 0.017 174.356 174.600 -0.435 0.000 1.287 92 S CA -0.261 57.854 58.200 -0.143 0.000 0.990 92 S CB 0.663 63.815 63.200 -0.079 0.000 0.950 92 S HN 0.685 nan 8.310 nan 0.000 0.561 93 H N 0.157 119.254 119.070 0.044 0.000 3.046 93 H HA 0.348 4.904 4.556 -0.000 0.000 0.363 93 H C -1.143 174.233 175.328 0.079 0.000 1.203 93 H CA -0.522 55.545 56.048 0.031 0.000 1.169 93 H CB 1.725 31.579 29.762 0.153 0.000 1.851 93 H HN 0.622 nan 8.280 nan 0.000 0.546 94 T N 2.186 116.823 114.554 0.138 0.000 2.812 94 T HA 0.368 4.718 4.350 -0.000 0.000 0.282 94 T C 0.183 175.025 174.700 0.235 0.000 0.990 94 T CA -0.826 61.362 62.100 0.148 0.000 0.960 94 T CB 1.304 70.206 68.868 0.057 0.000 0.948 94 T HN 0.399 nan 8.240 nan 0.000 0.438 95 V N 1.817 121.899 119.914 0.279 0.000 2.398 95 V HA 0.690 4.810 4.120 -0.000 0.000 0.286 95 V C -0.521 175.651 176.094 0.130 0.000 1.026 95 V CA -0.828 61.662 62.300 0.317 0.000 0.868 95 V CB 1.182 33.244 31.823 0.398 0.000 0.982 95 V HN 0.822 nan 8.190 nan 0.000 0.443 96 Q N 2.981 122.791 119.800 0.016 0.000 2.378 96 Q HA 0.804 5.144 4.340 -0.000 0.000 0.276 96 Q C -0.572 175.242 176.000 -0.309 0.000 1.083 96 Q CA -0.946 54.816 55.803 -0.068 0.000 0.856 96 Q CB 2.531 31.277 28.738 0.014 0.000 1.383 96 Q HN 0.874 nan 8.270 nan 0.000 0.458 97 R N 1.467 121.885 120.500 -0.136 0.000 2.868 97 R HA 0.285 4.625 4.340 -0.000 0.000 0.262 97 R C -2.065 174.275 176.300 0.067 0.000 1.163 97 R CA -0.292 55.761 56.100 -0.079 0.000 1.105 97 R CB 0.981 31.271 30.300 -0.017 0.000 1.270 97 R HN 0.673 nan 8.270 nan 0.000 0.437 98 M N 5.053 124.642 119.600 -0.019 0.000 2.591 98 M HA 0.555 5.035 4.480 -0.000 0.000 0.306 98 M C -1.952 174.405 176.300 0.096 0.000 1.190 98 M CA -0.615 54.573 55.300 -0.187 0.000 0.889 98 M CB 2.109 34.372 32.600 -0.561 0.000 1.728 98 M HN 0.701 nan 8.290 nan 0.000 0.458 99 Y N 0.081 120.455 120.300 0.123 0.000 2.573 99 Y HA 0.764 5.314 4.550 0.000 0.000 0.328 99 Y C -1.037 175.104 175.900 0.403 0.000 1.170 99 Y CA -0.483 57.805 58.100 0.313 0.000 1.078 99 Y CB 0.648 39.275 38.460 0.278 0.000 1.341 99 Y HN 0.947 nan 8.280 nan 0.000 0.459 100 G N -0.099 108.941 108.800 0.400 0.000 2.441 100 G HA2 0.563 4.523 3.960 -0.000 0.000 0.294 100 G HA3 0.563 4.523 3.960 -0.000 0.000 0.294 100 G C -1.643 172.859 174.900 -0.663 0.000 1.393 100 G CA -0.429 44.747 45.100 0.127 0.000 0.796 100 G HN 1.670 nan 8.290 nan 0.000 0.494 101 c N -0.356 118.017 118.600 -0.379 0.000 2.797 101 c HA 0.915 5.485 4.570 -0.000 0.000 0.306 101 c C -0.891 173.073 174.090 -0.210 0.000 1.207 101 c CA -1.183 54.895 56.329 -0.418 0.000 1.507 101 c CB 1.622 44.065 42.510 -0.111 0.000 2.028 101 c HN 0.737 nan 8.230 nan 0.000 0.475 102 D N 0.448 120.705 120.400 -0.239 0.000 2.442 102 D HA 0.709 5.349 4.640 -0.000 0.000 0.254 102 D C -0.492 175.679 176.300 -0.214 0.000 1.069 102 D CA -0.146 53.789 54.000 -0.108 0.000 1.017 102 D CB 2.005 42.800 40.800 -0.010 0.000 1.172 102 D HN 1.163 nan 8.370 nan 0.000 0.561 103 V N -2.518 117.323 119.914 -0.121 0.000 2.851 103 V HA 0.778 4.898 4.120 -0.000 0.000 0.307 103 V C 0.249 176.323 176.094 -0.034 0.000 1.129 103 V CA -0.666 61.585 62.300 -0.082 0.000 0.932 103 V CB 1.317 33.125 31.823 -0.024 0.000 1.024 103 V HN 0.578 nan 8.190 nan 0.000 0.426 104 G N 2.500 111.304 108.800 0.007 0.000 2.647 104 G HA2 0.308 4.268 3.960 -0.000 0.000 0.271 104 G HA3 0.308 4.268 3.960 -0.000 0.000 0.271 104 G C 0.798 175.762 174.900 0.106 0.000 1.300 104 G CA 0.143 45.262 45.100 0.032 0.000 0.997 104 G HN 1.260 nan 8.290 nan 0.000 0.533 105 S N 0.228 115.978 115.700 0.083 0.000 2.641 105 S HA -0.061 4.409 4.470 -0.000 0.000 0.239 105 S C 1.093 175.804 174.600 0.186 0.000 0.972 105 S CA 1.256 59.528 58.200 0.120 0.000 0.954 105 S CB -0.178 63.052 63.200 0.051 0.000 0.767 105 S HN 0.732 nan 8.310 nan 0.000 0.539 106 D N -2.134 118.398 120.400 0.220 0.000 2.503 106 D HA 0.025 4.665 4.640 -0.000 0.000 0.218 106 D C -0.053 176.454 176.300 0.346 0.000 1.183 106 D CA -0.378 53.721 54.000 0.165 0.000 0.827 106 D CB -0.433 40.415 40.800 0.081 0.000 1.034 106 D HN 0.289 nan 8.370 nan 0.000 0.510 107 W N 0.882 122.206 121.300 0.039 0.000 2.612 107 W HA -0.232 4.428 4.660 -0.000 0.000 0.266 107 W C -0.075 176.482 176.519 0.063 0.000 1.034 107 W CA -0.436 56.944 57.345 0.058 0.000 0.531 107 W CB -1.930 27.560 29.460 0.050 0.000 2.052 107 W HN 0.038 nan 8.180 nan 0.000 1.427 108 R N 0.764 121.425 120.500 0.269 0.000 2.229 108 R HA 0.274 4.614 4.340 -0.000 0.000 0.328 108 R C 0.066 176.507 176.300 0.236 0.000 1.009 108 R CA -1.318 54.911 56.100 0.214 0.000 0.864 108 R CB -0.088 30.308 30.300 0.161 0.000 1.085 108 R HN -0.086 nan 8.270 nan 0.000 0.453 109 F N 3.290 123.269 119.950 0.049 0.000 2.369 109 F HA -0.276 4.251 4.527 0.000 0.000 0.425 109 F C 1.004 176.818 175.800 0.024 0.000 0.929 109 F CA 0.503 58.518 58.000 0.025 0.000 1.127 109 F CB 0.551 39.555 39.000 0.006 0.000 0.883 109 F HN 0.517 nan 8.300 nan 0.000 0.528 110 L N 6.119 127.019 121.223 -0.538 0.000 2.145 110 L HA 0.223 4.562 4.340 -0.000 0.000 0.201 110 L C 0.618 177.160 176.870 -0.547 0.000 1.075 110 L CA 1.322 55.939 54.840 -0.371 0.000 0.773 110 L CB -0.281 41.654 42.059 -0.206 0.000 0.936 110 L HN 0.782 nan 8.230 nan 0.000 0.451 111 R N -2.342 117.630 120.500 -0.880 0.000 2.753 111 R HA 0.562 4.901 4.340 -0.000 0.000 0.272 111 R C -0.967 175.038 176.300 -0.491 0.000 1.034 111 R CA -0.430 55.341 56.100 -0.548 0.000 0.869 111 R CB 0.213 30.441 30.300 -0.121 0.000 1.264 111 R HN -0.020 nan 8.270 nan 0.000 0.481 112 G N 0.926 109.655 108.800 -0.120 0.000 2.473 112 G HA2 0.738 4.698 3.960 -0.000 0.000 0.321 112 G HA3 0.738 4.698 3.960 -0.000 0.000 0.321 112 G C -1.655 173.220 174.900 -0.041 0.000 1.200 112 G CA -0.873 44.137 45.100 -0.151 0.000 0.963 112 G HN 0.609 nan 8.290 nan 0.000 0.483 113 Y N -0.926 119.487 120.300 0.188 0.000 2.552 113 Y HA 0.746 5.296 4.550 -0.000 0.000 0.337 113 Y C -1.094 175.011 175.900 0.342 0.000 1.094 113 Y CA -1.751 56.473 58.100 0.208 0.000 1.028 113 Y CB 1.821 40.367 38.460 0.143 0.000 1.321 113 Y HN 0.682 nan 8.280 nan 0.000 0.456 114 H N 2.373 121.700 119.070 0.428 0.000 3.277 114 H HA 0.433 4.989 4.556 0.000 0.000 0.329 114 H C -1.880 173.733 175.328 0.475 0.000 1.034 114 H CA -0.418 55.907 56.048 0.462 0.000 1.530 114 H CB 1.517 31.495 29.762 0.361 0.000 1.837 114 H HN 1.026 nan 8.280 nan 0.000 0.493 115 Q N 3.246 123.299 119.800 0.422 0.000 2.387 115 Q HA 0.397 4.736 4.340 -0.000 0.000 0.273 115 Q C -1.511 174.753 176.000 0.441 0.000 1.089 115 Q CA -1.061 55.018 55.803 0.459 0.000 0.824 115 Q CB 3.294 32.205 28.738 0.287 0.000 1.367 115 Q HN 0.471 nan 8.270 nan 0.000 0.443 116 Y N -0.140 120.417 120.300 0.429 0.000 2.553 116 Y HA 0.742 5.292 4.550 -0.000 0.000 0.347 116 Y C -1.611 174.523 175.900 0.389 0.000 1.019 116 Y CA -0.733 57.623 58.100 0.426 0.000 1.032 116 Y CB 2.224 41.015 38.460 0.552 0.000 1.284 116 Y HN 0.725 nan 8.280 nan 0.000 0.466 117 A N 3.514 126.727 122.820 0.655 0.000 2.540 117 A HA 0.528 4.848 4.320 -0.000 0.000 0.297 117 A C -2.707 175.157 177.584 0.467 0.000 1.056 117 A CA -0.548 51.808 52.037 0.531 0.000 0.700 117 A CB 0.840 20.019 19.000 0.298 0.000 1.280 117 A HN 0.620 nan 8.150 nan 0.000 0.398 118 Y N 1.962 122.383 120.300 0.201 0.000 2.342 118 Y HA 0.498 5.048 4.550 -0.000 0.000 0.338 118 Y C -0.100 175.799 175.900 -0.002 0.000 0.965 118 Y CA -0.659 57.458 58.100 0.028 0.000 1.159 118 Y CB 0.759 39.089 38.460 -0.216 0.000 1.157 118 Y HN 0.866 nan 8.280 nan 0.000 0.486 119 D N 4.556 124.797 120.400 -0.264 0.000 2.718 119 D HA -0.145 4.495 4.640 -0.000 0.000 0.242 119 D C 0.893 177.116 176.300 -0.127 0.000 1.123 119 D CA 1.605 55.422 54.000 -0.306 0.000 0.690 119 D CB -1.216 39.235 40.800 -0.581 0.000 1.059 119 D HN 1.215 nan 8.370 nan 0.000 0.429 120 G N 0.552 109.336 108.800 -0.026 0.000 2.356 120 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.296 120 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.296 120 G C 0.044 174.960 174.900 0.027 0.000 1.022 120 G CA 1.058 46.164 45.100 0.010 0.000 0.961 120 G HN 0.520 nan 8.290 nan 0.000 0.510 121 K N 0.018 120.457 120.400 0.065 0.000 2.535 121 K HA 0.276 4.596 4.320 -0.000 0.000 0.251 121 K C -1.028 175.689 176.600 0.196 0.000 0.942 121 K CA -1.243 55.105 56.287 0.100 0.000 0.798 121 K CB 1.679 34.219 32.500 0.066 0.000 1.267 121 K HN 0.016 nan 8.250 nan 0.000 0.434 122 D N 1.618 122.131 120.400 0.189 0.000 2.583 122 D HA -0.126 4.514 4.640 -0.000 0.000 0.232 122 D C 0.066 176.567 176.300 0.335 0.000 1.128 122 D CA 0.842 54.986 54.000 0.240 0.000 0.859 122 D CB 0.382 41.290 40.800 0.180 0.000 1.169 122 D HN 0.486 nan 8.370 nan 0.000 0.481 123 Y N 2.891 123.344 120.300 0.255 0.000 2.569 123 Y HA 0.370 4.920 4.550 -0.000 0.000 0.278 123 Y C 0.153 176.161 175.900 0.180 0.000 1.130 123 Y CA 0.033 58.274 58.100 0.235 0.000 1.280 123 Y CB 0.721 39.350 38.460 0.282 0.000 1.379 123 Y HN 0.424 nan 8.280 nan 0.000 0.508 124 I N 1.149 121.837 120.570 0.197 0.000 2.667 124 I HA 0.617 4.787 4.170 -0.000 0.000 0.288 124 I C -1.699 174.690 176.117 0.454 0.000 1.267 124 I CA -0.693 60.685 61.300 0.131 0.000 1.055 124 I CB 1.258 39.178 38.000 -0.133 0.000 1.294 124 I HN 0.188 nan 8.210 nan 0.000 0.429 125 A N 6.315 129.405 122.820 0.450 0.000 2.313 125 A HA 0.791 5.111 4.320 -0.000 0.000 0.323 125 A C -1.507 176.437 177.584 0.599 0.000 1.133 125 A CA -0.647 51.705 52.037 0.525 0.000 0.847 125 A CB 1.583 20.790 19.000 0.344 0.000 1.308 125 A HN 0.679 nan 8.150 nan 0.000 0.475 126 L N 0.690 122.187 121.223 0.457 0.000 2.276 126 L HA 0.418 4.758 4.340 -0.000 0.000 0.286 126 L C 0.324 177.222 176.870 0.046 0.000 1.061 126 L CA -0.074 54.801 54.840 0.058 0.000 0.807 126 L CB 0.394 42.371 42.059 -0.136 0.000 1.177 126 L HN 0.717 nan 8.230 nan 0.000 0.429 127 K N 2.467 122.847 120.400 -0.033 0.000 2.344 127 K HA -0.061 4.259 4.320 -0.000 0.000 0.260 127 K C 0.826 177.428 176.600 0.004 0.000 0.988 127 K CA 0.306 56.600 56.287 0.012 0.000 0.909 127 K CB 0.483 32.980 32.500 -0.004 0.000 0.968 127 K HN 0.628 nan 8.250 nan 0.000 0.505 128 E N 1.476 121.698 120.200 0.037 0.000 2.333 128 E HA -0.178 4.172 4.350 -0.000 0.000 0.198 128 E C 0.683 177.303 176.600 0.033 0.000 1.007 128 E CA 1.716 58.146 56.400 0.051 0.000 0.845 128 E CB -0.066 29.668 29.700 0.056 0.000 0.766 128 E HN 0.609 nan 8.360 nan 0.000 0.507 129 D N -1.138 119.263 120.400 0.001 0.000 2.323 129 D HA -0.087 4.552 4.640 -0.000 0.000 0.209 129 D C 0.387 176.664 176.300 -0.039 0.000 0.973 129 D CA 0.156 54.151 54.000 -0.008 0.000 0.874 129 D CB -0.070 40.718 40.800 -0.020 0.000 0.930 129 D HN 0.098 nan 8.370 nan 0.000 0.521 130 L N -0.705 120.468 121.223 -0.083 0.000 3.608 130 L HA -0.235 4.105 4.340 -0.000 0.000 0.422 130 L C 0.570 177.314 176.870 -0.209 0.000 1.260 130 L CA 0.740 55.488 54.840 -0.153 0.000 0.889 130 L CB -1.902 40.116 42.059 -0.067 0.000 1.821 130 L HN 0.299 nan 8.230 nan 0.000 0.884 131 R N -2.604 117.759 120.500 -0.228 0.000 2.591 131 R HA 0.333 4.673 4.340 -0.000 0.000 0.288 131 R C 0.477 176.645 176.300 -0.221 0.000 0.947 131 R CA 0.655 56.636 56.100 -0.199 0.000 1.085 131 R CB 0.931 31.162 30.300 -0.114 0.000 1.618 131 R HN 0.413 nan 8.270 nan 0.000 0.524 132 S N -0.573 114.965 115.700 -0.271 0.000 2.671 132 S HA 0.653 5.123 4.470 -0.000 0.000 0.299 132 S C -1.099 173.300 174.600 -0.334 0.000 1.116 132 S CA -0.907 57.179 58.200 -0.190 0.000 0.912 132 S CB 1.515 64.696 63.200 -0.032 0.000 1.130 132 S HN 0.179 nan 8.310 nan 0.000 0.501 133 W N -0.131 121.223 121.300 0.090 0.000 2.894 133 W HA 0.677 5.336 4.660 -0.001 0.000 0.345 133 W C -0.553 176.015 176.519 0.082 0.000 1.152 133 W CA -0.695 56.715 57.345 0.108 0.000 1.089 133 W CB 1.513 31.053 29.460 0.132 0.000 1.454 133 W HN 0.565 nan 8.180 nan 0.000 0.589 134 T N 1.695 116.476 114.554 0.378 0.000 3.008 134 T HA 0.455 4.805 4.350 -0.000 0.000 0.328 134 T C -0.283 174.514 174.700 0.162 0.000 1.020 134 T CA -0.530 61.698 62.100 0.213 0.000 1.043 134 T CB 0.731 69.706 68.868 0.178 0.000 1.010 134 T HN 0.509 nan 8.240 nan 0.000 0.466 135 A N 2.465 125.330 122.820 0.074 0.000 3.163 135 A HA 0.662 4.982 4.320 -0.000 0.000 0.283 135 A C 1.205 178.753 177.584 -0.059 0.000 1.412 135 A CA -0.623 51.376 52.037 -0.063 0.000 1.053 135 A CB -0.615 18.302 19.000 -0.138 0.000 1.082 135 A HN 0.973 nan 8.150 nan 0.000 0.639 136 A N 1.782 124.609 122.820 0.011 0.000 2.509 136 A HA 0.378 4.698 4.320 -0.000 0.000 0.282 136 A C 0.399 178.001 177.584 0.030 0.000 1.159 136 A CA 1.101 53.159 52.037 0.035 0.000 0.863 136 A CB -0.486 18.557 19.000 0.070 0.000 1.029 136 A HN 0.900 nan 8.150 nan 0.000 0.542 137 D N 1.892 122.305 120.400 0.022 0.000 2.599 137 D HA -0.132 4.507 4.640 -0.000 0.000 0.157 137 D C 0.259 176.560 176.300 0.001 0.000 0.780 137 D CA -0.122 53.911 54.000 0.055 0.000 1.151 137 D CB -0.433 40.441 40.800 0.124 0.000 5.161 137 D HN 0.284 nan 8.370 nan 0.000 0.552 138 M N 4.196 123.804 119.600 0.013 0.000 2.110 138 M HA -0.038 4.442 4.480 -0.000 0.000 0.257 138 M C 1.484 177.743 176.300 -0.069 0.000 1.071 138 M CA 3.014 58.297 55.300 -0.029 0.000 1.096 138 M CB -0.477 32.108 32.600 -0.025 0.000 1.300 138 M HN 0.520 nan 8.290 nan 0.000 0.411 139 A N -1.056 121.717 122.820 -0.078 0.000 2.797 139 A HA 0.666 4.986 4.320 -0.000 0.000 0.287 139 A C 1.189 178.796 177.584 0.038 0.000 1.369 139 A CA 0.392 52.365 52.037 -0.106 0.000 0.968 139 A CB -1.056 17.832 19.000 -0.186 0.000 1.069 139 A HN 0.588 nan 8.150 nan 0.000 0.571 140 A N -1.208 121.566 122.820 -0.076 0.000 2.431 140 A HA 0.298 4.618 4.320 -0.000 0.000 0.239 140 A C 1.535 178.930 177.584 -0.316 0.000 1.230 140 A CA 0.217 52.061 52.037 -0.322 0.000 0.928 140 A CB 0.159 18.829 19.000 -0.551 0.000 1.006 140 A HN 0.406 nan 8.150 nan 0.000 0.520 141 Q N -0.642 119.057 119.800 -0.168 0.000 2.354 141 Q HA 0.019 4.359 4.340 -0.000 0.000 0.203 141 Q C 1.712 177.644 176.000 -0.114 0.000 0.933 141 Q CA 1.610 57.330 55.803 -0.137 0.000 0.901 141 Q CB -0.481 28.202 28.738 -0.091 0.000 1.007 141 Q HN 0.530 nan 8.270 nan 0.000 0.495 142 T N -0.337 114.163 114.554 -0.090 0.000 2.849 142 T HA -0.136 4.214 4.350 -0.000 0.000 0.270 142 T C 1.497 176.160 174.700 -0.062 0.000 1.066 142 T CA 1.812 63.875 62.100 -0.061 0.000 1.130 142 T CB -0.179 68.600 68.868 -0.149 0.000 0.864 142 T HN 0.315 nan 8.240 nan 0.000 0.481 143 T N 0.871 115.302 114.554 -0.205 0.000 3.033 143 T HA 0.081 4.431 4.350 -0.000 0.000 0.248 143 T C 1.949 176.187 174.700 -0.769 0.000 1.040 143 T CA 0.655 62.376 62.100 -0.632 0.000 1.133 143 T CB -0.013 68.355 68.868 -0.834 0.000 0.895 143 T HN 0.263 nan 8.240 nan 0.000 0.465 144 K N 1.388 121.480 120.400 -0.514 0.000 2.063 144 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 144 K C 2.024 178.519 176.600 -0.176 0.000 1.048 144 K CA 1.773 57.827 56.287 -0.390 0.000 0.928 144 K CB -0.524 31.870 32.500 -0.177 0.000 0.713 144 K HN 0.411 nan 8.250 nan 0.000 0.442 145 H N 0.443 119.401 119.070 -0.187 0.000 2.276 145 H HA 0.066 4.622 4.556 -0.000 0.000 0.301 145 H C 1.409 176.697 175.328 -0.066 0.000 1.073 145 H CA 2.259 58.254 56.048 -0.089 0.000 1.311 145 H CB 0.014 29.722 29.762 -0.091 0.000 1.379 145 H HN 0.201 nan 8.280 nan 0.000 0.494 146 K N -0.829 119.467 120.400 -0.173 0.000 2.218 146 K HA -0.190 4.130 4.320 -0.000 0.000 0.205 146 K C 1.624 178.253 176.600 0.048 0.000 1.046 146 K CA 1.376 57.574 56.287 -0.149 0.000 0.933 146 K CB -0.047 32.370 32.500 -0.138 0.000 0.728 146 K HN 0.400 nan 8.250 nan 0.000 0.454 147 W N 0.961 122.099 121.300 -0.269 0.000 2.726 147 W HA 0.012 4.671 4.660 -0.001 0.000 0.285 147 W C 2.048 178.590 176.519 0.039 0.000 1.110 147 W CA 0.531 57.737 57.345 -0.231 0.000 1.579 147 W CB -0.952 28.119 29.460 -0.649 0.000 1.118 147 W HN 0.168 nan 8.180 nan 0.000 0.556 148 E N 0.495 120.893 120.200 0.330 0.000 2.273 148 E HA -0.150 4.200 4.350 -0.000 0.000 0.198 148 E C 1.842 178.611 176.600 0.283 0.000 1.002 148 E CA 1.802 58.492 56.400 0.484 0.000 0.828 148 E CB -0.434 29.513 29.700 0.412 0.000 0.747 148 E HN 0.049 nan 8.360 nan 0.000 0.491 149 A N 2.041 124.903 122.820 0.070 0.000 1.903 149 A HA 0.348 4.668 4.320 -0.000 0.000 0.217 149 A C 2.575 180.070 177.584 -0.148 0.000 1.387 149 A CA 0.955 52.925 52.037 -0.112 0.000 0.604 149 A CB -1.240 17.527 19.000 -0.390 0.000 1.043 149 A HN 0.392 nan 8.150 nan 0.000 0.481 150 A N -1.296 121.463 122.820 -0.101 0.000 2.214 150 A HA -0.168 4.152 4.320 -0.000 0.000 0.221 150 A C 0.622 178.206 177.584 -0.001 0.000 1.167 150 A CA 1.725 53.712 52.037 -0.083 0.000 0.670 150 A CB -1.331 17.667 19.000 -0.003 0.000 0.797 150 A HN 0.863 nan 8.150 nan 0.000 0.477 151 H N -3.651 115.443 119.070 0.040 0.000 3.101 151 H HA -0.120 4.435 4.556 -0.001 0.000 0.350 151 H C 0.580 175.911 175.328 0.004 0.000 1.157 151 H CA -0.058 56.012 56.048 0.037 0.000 1.141 151 H CB -1.356 28.410 29.762 0.007 0.000 1.595 151 H HN 0.196 nan 8.280 nan 0.000 0.406 152 V N 0.634 120.642 119.914 0.156 0.000 2.806 152 V HA 0.029 4.149 4.120 -0.000 0.000 0.239 152 V C 2.245 178.354 176.094 0.026 0.000 1.113 152 V CA 1.433 63.731 62.300 -0.002 0.000 1.137 152 V CB -0.032 31.667 31.823 -0.207 0.000 0.865 152 V HN 0.719 nan 8.190 nan 0.000 0.482 153 A N 0.038 122.946 122.820 0.147 0.000 2.234 153 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 153 A C 1.895 179.401 177.584 -0.131 0.000 1.167 153 A CA 1.851 53.801 52.037 -0.143 0.000 0.698 153 A CB -0.334 18.459 19.000 -0.344 0.000 0.779 153 A HN 0.589 nan 8.150 nan 0.000 0.475 154 E N -0.241 119.917 120.200 -0.069 0.000 2.057 154 E HA -0.056 4.294 4.350 -0.000 0.000 0.191 154 E C 2.063 178.620 176.600 -0.071 0.000 0.959 154 E CA 1.405 57.743 56.400 -0.102 0.000 0.828 154 E CB -0.367 29.245 29.700 -0.148 0.000 0.800 154 E HN 0.819 nan 8.360 nan 0.000 0.460 155 Q N 0.193 119.965 119.800 -0.046 0.000 2.444 155 Q HA 0.138 4.477 4.340 -0.000 0.000 0.206 155 Q C 1.750 177.735 176.000 -0.025 0.000 0.948 155 Q CA 0.567 56.349 55.803 -0.034 0.000 0.946 155 Q CB 0.108 28.825 28.738 -0.035 0.000 1.027 155 Q HN 0.188 nan 8.270 nan 0.000 0.513 156 L N 0.052 121.248 121.223 -0.046 0.000 2.298 156 L HA 0.160 4.500 4.340 -0.000 0.000 0.209 156 L C 2.473 179.354 176.870 0.019 0.000 1.084 156 L CA 0.334 55.162 54.840 -0.020 0.000 0.816 156 L CB 0.057 42.047 42.059 -0.115 0.000 0.967 156 L HN 0.200 nan 8.230 nan 0.000 0.460 157 R N 0.142 120.614 120.500 -0.048 0.000 2.189 157 R HA -0.112 4.228 4.340 -0.000 0.000 0.223 157 R C 1.855 178.123 176.300 -0.055 0.000 1.092 157 R CA 1.199 57.262 56.100 -0.062 0.000 0.989 157 R CB -0.077 30.164 30.300 -0.099 0.000 0.876 157 R HN 0.424 nan 8.270 nan 0.000 0.457 158 A N -0.012 122.795 122.820 -0.021 0.000 1.970 158 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 158 A C 1.807 179.418 177.584 0.045 0.000 1.170 158 A CA 0.633 52.662 52.037 -0.014 0.000 0.645 158 A CB -0.554 18.446 19.000 -0.000 0.000 0.816 158 A HN 0.562 nan 8.150 nan 0.000 0.447 159 Y N 0.918 121.203 120.300 -0.024 0.000 2.184 159 Y HA -0.083 4.467 4.550 -0.000 0.000 0.290 159 Y C 1.833 177.777 175.900 0.073 0.000 1.129 159 Y CA 1.542 59.659 58.100 0.028 0.000 1.144 159 Y CB -0.477 37.991 38.460 0.012 0.000 0.995 159 Y HN 0.195 nan 8.280 nan 0.000 0.513 160 L N 0.049 121.176 121.223 -0.160 0.000 2.012 160 L HA -0.211 4.128 4.340 -0.000 0.000 0.210 160 L C 2.270 179.107 176.870 -0.056 0.000 1.073 160 L CA 2.053 56.802 54.840 -0.153 0.000 0.748 160 L CB -0.610 41.472 42.059 0.038 0.000 0.891 160 L HN 0.237 nan 8.230 nan 0.000 0.431 161 E N -0.350 119.695 120.200 -0.259 0.000 2.385 161 E HA 0.011 4.361 4.350 -0.000 0.000 0.194 161 E C 1.510 177.923 176.600 -0.312 0.000 1.013 161 E CA 0.411 56.413 56.400 -0.663 0.000 0.866 161 E CB 0.238 29.466 29.700 -0.786 0.000 0.832 161 E HN 0.528 nan 8.360 nan 0.000 0.500 162 G N 0.625 109.336 108.800 -0.149 0.000 3.411 162 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.186 162 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.186 162 G C 1.167 176.089 174.900 0.037 0.000 1.766 162 G CA 0.500 45.576 45.100 -0.040 0.000 0.971 162 G HN 0.039 nan 8.290 nan 0.000 0.590 163 T N 0.165 114.816 114.554 0.162 0.000 2.635 163 T HA -0.372 3.978 4.350 -0.000 0.000 0.265 163 T C 2.270 177.177 174.700 0.347 0.000 1.058 163 T CA 1.791 64.110 62.100 0.365 0.000 1.162 163 T CB -1.169 68.007 68.868 0.514 0.000 0.859 163 T HN 0.452 nan 8.240 nan 0.000 0.449 164 c N 0.851 119.431 118.600 -0.033 0.000 2.328 164 c HA -0.149 4.420 4.570 -0.000 0.000 0.276 164 c C 2.815 176.964 174.090 0.099 0.000 1.173 164 c CA 1.302 57.567 56.329 -0.107 0.000 1.774 164 c CB -1.358 40.841 42.510 -0.518 0.000 2.009 164 c HN 0.461 nan 8.230 nan 0.000 0.436 165 V N 0.870 120.827 119.914 0.072 0.000 2.332 165 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 165 V C 2.389 178.509 176.094 0.043 0.000 1.055 165 V CA 2.576 64.937 62.300 0.102 0.000 1.038 165 V CB -0.753 31.190 31.823 0.200 0.000 0.651 165 V HN 0.651 nan 8.190 nan 0.000 0.450 166 E N -1.288 118.929 120.200 0.030 0.000 2.023 166 E HA -0.289 4.061 4.350 -0.000 0.000 0.196 166 E C 2.000 178.447 176.600 -0.256 0.000 1.003 166 E CA 2.066 58.407 56.400 -0.099 0.000 0.809 166 E CB -0.298 29.332 29.700 -0.117 0.000 0.755 166 E HN 0.738 nan 8.360 nan 0.000 0.449 167 W N 0.807 122.015 121.300 -0.154 0.000 2.402 167 W HA -0.088 4.571 4.660 -0.000 0.000 0.286 167 W C 2.175 178.269 176.519 -0.709 0.000 1.221 167 W CA 0.236 57.321 57.345 -0.432 0.000 1.257 167 W CB -0.444 28.843 29.460 -0.288 0.000 1.120 167 W HN 0.129 nan 8.180 nan 0.000 0.551 168 L N 1.121 122.276 121.223 -0.114 0.000 2.083 168 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 168 L C 2.285 179.014 176.870 -0.235 0.000 1.083 168 L CA 1.902 56.698 54.840 -0.073 0.000 0.752 168 L CB -0.555 41.500 42.059 -0.006 0.000 0.899 168 L HN -0.059 nan 8.230 nan 0.000 0.433 169 R N -0.962 119.404 120.500 -0.224 0.000 2.090 169 R HA -0.088 4.252 4.340 -0.000 0.000 0.228 169 R C 2.381 178.590 176.300 -0.151 0.000 1.110 169 R CA 1.075 57.066 56.100 -0.182 0.000 0.973 169 R CB -0.522 29.798 30.300 0.034 0.000 0.869 169 R HN 0.376 nan 8.270 nan 0.000 0.440 170 R N 0.647 120.988 120.500 -0.265 0.000 2.091 170 R HA -0.183 4.157 4.340 -0.000 0.000 0.238 170 R C 1.738 177.988 176.300 -0.082 0.000 1.136 170 R CA 1.655 57.612 56.100 -0.238 0.000 0.959 170 R CB -0.210 29.814 30.300 -0.459 0.000 0.856 170 R HN 0.186 nan 8.270 nan 0.000 0.437 171 Y N 1.025 121.313 120.300 -0.020 0.000 2.145 171 Y HA -0.147 4.403 4.550 -0.000 0.000 0.286 171 Y C 2.336 178.048 175.900 -0.313 0.000 1.145 171 Y CA 0.818 58.885 58.100 -0.055 0.000 1.148 171 Y CB -0.910 37.508 38.460 -0.070 0.000 0.981 171 Y HN 0.013 nan 8.280 nan 0.000 0.507 172 L N -0.259 120.808 121.223 -0.259 0.000 2.089 172 L HA -0.284 4.056 4.340 -0.000 0.000 0.213 172 L C 2.419 179.177 176.870 -0.187 0.000 1.079 172 L CA 1.818 56.387 54.840 -0.452 0.000 0.758 172 L CB -0.390 41.165 42.059 -0.840 0.000 0.891 172 L HN 0.215 nan 8.230 nan 0.000 0.433 173 E N 0.269 120.450 120.200 -0.030 0.000 2.014 173 E HA -0.138 4.211 4.350 -0.000 0.000 0.190 173 E C 1.882 178.486 176.600 0.008 0.000 0.980 173 E CA 0.965 57.394 56.400 0.047 0.000 0.807 173 E CB -0.026 29.719 29.700 0.076 0.000 0.770 173 E HN 0.288 nan 8.360 nan 0.000 0.451 174 N N -0.020 118.710 118.700 0.050 0.000 2.322 174 N HA -0.132 4.608 4.740 -0.000 0.000 0.189 174 N C 0.819 176.380 175.510 0.086 0.000 1.012 174 N CA 1.415 54.533 53.050 0.115 0.000 0.880 174 N CB -0.293 38.332 38.487 0.230 0.000 0.967 174 N HN 0.227 nan 8.380 nan 0.000 0.439 175 G N -0.041 108.672 108.800 -0.145 0.000 4.433 175 G HA2 0.156 4.116 3.960 -0.000 0.000 0.304 175 G HA3 0.156 4.116 3.960 -0.000 0.000 0.304 175 G C 0.927 175.613 174.900 -0.357 0.000 1.254 175 G CA -0.438 44.403 45.100 -0.431 0.000 0.999 175 G HN 0.094 nan 8.290 nan 0.000 0.576 176 K N 0.157 120.465 120.400 -0.153 0.000 2.001 176 K HA -0.155 4.165 4.320 -0.000 0.000 0.214 176 K C 2.018 178.565 176.600 -0.089 0.000 1.050 176 K CA 1.561 57.796 56.287 -0.087 0.000 0.934 176 K CB 0.103 32.595 32.500 -0.013 0.000 0.718 176 K HN 0.188 nan 8.250 nan 0.000 0.443 177 E N -0.118 120.043 120.200 -0.065 0.000 2.204 177 E HA -0.103 4.247 4.350 -0.000 0.000 0.195 177 E C 1.752 178.298 176.600 -0.091 0.000 0.990 177 E CA 1.361 57.731 56.400 -0.050 0.000 0.821 177 E CB 0.054 29.744 29.700 -0.016 0.000 0.750 177 E HN 0.275 nan 8.360 nan 0.000 0.477 178 T N -0.279 114.186 114.554 -0.148 0.000 2.837 178 T HA 0.094 4.444 4.350 -0.000 0.000 0.248 178 T C 1.823 176.336 174.700 -0.312 0.000 1.033 178 T CA 0.391 62.373 62.100 -0.196 0.000 1.150 178 T CB -0.129 68.666 68.868 -0.121 0.000 0.865 178 T HN 0.042 nan 8.240 nan 0.000 0.425 179 L N 0.901 121.888 121.223 -0.393 0.000 2.027 179 L HA -0.034 4.306 4.340 -0.000 0.000 0.206 179 L C 2.563 179.349 176.870 -0.139 0.000 1.074 179 L CA 1.437 56.066 54.840 -0.352 0.000 0.745 179 L CB -0.518 41.175 42.059 -0.609 0.000 0.898 179 L HN 0.324 nan 8.230 nan 0.000 0.433 180 Q N -0.687 119.052 119.800 -0.101 0.000 2.425 180 Q HA 0.087 4.427 4.340 -0.000 0.000 0.204 180 Q C 0.347 176.408 176.000 0.100 0.000 0.933 180 Q CA 0.099 55.953 55.803 0.086 0.000 0.939 180 Q CB 0.489 29.299 28.738 0.119 0.000 1.044 180 Q HN 0.391 nan 8.270 nan 0.000 0.513 181 R N 0.694 121.207 120.500 0.022 0.000 2.643 181 R HA 0.360 4.700 4.340 -0.000 0.000 0.272 181 R C 0.017 176.356 176.300 0.064 0.000 0.995 181 R CA -0.133 55.989 56.100 0.037 0.000 1.032 181 R CB 1.433 31.732 30.300 -0.002 0.000 1.126 181 R HN 0.025 nan 8.270 nan 0.000 0.505 182 T N -2.190 112.437 114.554 0.122 0.000 2.949 182 T HA 0.414 4.764 4.350 -0.000 0.000 0.287 182 T C -0.682 174.122 174.700 0.173 0.000 1.034 182 T CA -0.896 61.339 62.100 0.225 0.000 1.018 182 T CB 1.645 70.675 68.868 0.270 0.000 1.135 182 T HN 0.338 nan 8.240 nan 0.000 0.532 183 D N 0.922 121.473 120.400 0.251 0.000 2.420 183 D HA 0.600 5.240 4.640 -0.000 0.000 0.255 183 D C 0.228 176.594 176.300 0.110 0.000 1.185 183 D CA -0.173 53.929 54.000 0.171 0.000 0.904 183 D CB 1.066 41.982 40.800 0.194 0.000 1.102 183 D HN 0.946 nan 8.370 nan 0.000 0.534 184 A N 3.385 126.220 122.820 0.026 0.000 2.567 184 A HA 0.304 4.624 4.320 -0.000 0.000 0.236 184 A C -2.030 175.488 177.584 -0.110 0.000 1.088 184 A CA -0.585 51.390 52.037 -0.104 0.000 0.776 184 A CB -0.147 18.831 19.000 -0.036 0.000 1.033 184 A HN 0.349 nan 8.150 nan 0.000 0.513 185 P HA 0.256 nan 4.420 nan 0.000 0.292 185 P C -1.100 176.218 177.300 0.029 0.000 1.326 185 P CA -0.353 62.709 63.100 -0.063 0.000 0.787 185 P CB 0.698 32.209 31.700 -0.316 0.000 0.903 186 K N 2.334 122.801 120.400 0.112 0.000 2.379 186 K HA 0.331 4.651 4.320 -0.000 0.000 0.284 186 K C 0.878 177.552 176.600 0.122 0.000 1.044 186 K CA 0.128 56.476 56.287 0.103 0.000 0.974 186 K CB 0.326 32.897 32.500 0.117 0.000 0.962 186 K HN 0.502 nan 8.250 nan 0.000 0.474 187 T N 0.430 115.039 114.554 0.093 0.000 2.906 187 T HA 0.500 4.850 4.350 -0.000 0.000 0.295 187 T C -0.538 174.238 174.700 0.126 0.000 1.075 187 T CA -0.872 61.272 62.100 0.072 0.000 1.005 187 T CB 1.594 70.486 68.868 0.041 0.000 1.136 187 T HN 0.858 nan 8.240 nan 0.000 0.498 188 H N 0.227 119.388 119.070 0.152 0.000 3.054 188 H HA 0.696 5.252 4.556 -0.000 0.000 0.271 188 H C -1.777 173.686 175.328 0.225 0.000 1.551 188 H CA -1.384 54.725 56.048 0.102 0.000 1.196 188 H CB 1.379 31.131 29.762 -0.017 0.000 1.867 188 H HN 0.655 nan 8.280 nan 0.000 0.637 189 M N 1.696 121.603 119.600 0.513 0.000 2.365 189 M HA 0.280 4.760 4.480 -0.000 0.000 0.287 189 M C -1.191 175.435 176.300 0.544 0.000 1.154 189 M CA -0.504 55.160 55.300 0.607 0.000 0.941 189 M CB 2.913 35.916 32.600 0.672 0.000 1.704 189 M HN 0.820 nan 8.290 nan 0.000 0.479 190 T N -1.994 112.892 114.554 0.555 0.000 2.945 190 T HA 0.561 4.910 4.350 -0.000 0.000 0.286 190 T C -0.820 173.943 174.700 0.105 0.000 1.025 190 T CA -0.638 61.613 62.100 0.252 0.000 1.039 190 T CB 1.704 70.724 68.868 0.253 0.000 1.068 190 T HN 0.737 nan 8.240 nan 0.000 0.497 191 H N 1.834 120.724 119.070 -0.300 0.000 3.036 191 H HA 0.295 4.851 4.556 -0.000 0.000 0.295 191 H C -1.247 173.826 175.328 -0.425 0.000 1.124 191 H CA -0.526 55.318 56.048 -0.339 0.000 1.507 191 H CB 0.069 29.729 29.762 -0.170 0.000 1.591 191 H HN 0.830 nan 8.280 nan 0.000 0.510 192 H N 2.219 121.231 119.070 -0.097 0.000 2.481 192 H HA 0.587 5.142 4.556 -0.000 0.000 0.339 192 H C 0.003 175.245 175.328 -0.144 0.000 1.131 192 H CA -0.251 55.771 56.048 -0.044 0.000 1.301 192 H CB 1.302 31.029 29.762 -0.059 0.000 1.476 192 H HN 0.652 nan 8.280 nan 0.000 0.529 193 A N 2.052 124.914 122.820 0.070 0.000 2.309 193 A HA 0.416 4.736 4.320 -0.000 0.000 0.298 193 A C 0.605 178.188 177.584 -0.003 0.000 1.165 193 A CA -0.592 51.458 52.037 0.021 0.000 0.821 193 A CB 0.539 19.583 19.000 0.073 0.000 1.102 193 A HN 0.631 nan 8.150 nan 0.000 0.500 194 V N 1.541 121.432 119.914 -0.038 0.000 2.788 194 V HA 0.180 4.300 4.120 -0.000 0.000 0.241 194 V C 1.047 177.123 176.094 -0.030 0.000 1.083 194 V CA 1.694 63.971 62.300 -0.038 0.000 1.103 194 V CB -0.358 31.428 31.823 -0.060 0.000 0.800 194 V HN 1.290 nan 8.190 nan 0.000 0.476 195 S N -2.442 113.242 115.700 -0.026 0.000 2.627 195 S HA 0.090 4.560 4.470 -0.000 0.000 0.270 195 S C 0.336 174.924 174.600 -0.020 0.000 1.147 195 S CA 0.130 58.309 58.200 -0.036 0.000 0.944 195 S CB 0.610 63.767 63.200 -0.071 0.000 1.201 195 S HN 0.055 nan 8.310 nan 0.000 0.479 196 D N 0.221 120.588 120.400 -0.054 0.000 2.116 196 D HA -0.170 4.470 4.640 -0.000 0.000 0.193 196 D C 1.504 177.874 176.300 0.116 0.000 0.998 196 D CA 2.217 56.213 54.000 -0.007 0.000 0.836 196 D CB -0.397 40.354 40.800 -0.083 0.000 0.951 196 D HN 0.688 nan 8.370 nan 0.000 0.449 197 H N -0.770 118.294 119.070 -0.011 0.000 2.465 197 H HA 0.215 4.771 4.556 -0.000 0.000 0.289 197 H C 0.454 175.763 175.328 -0.030 0.000 1.022 197 H CA 0.056 56.094 56.048 -0.015 0.000 1.340 197 H CB 0.773 30.526 29.762 -0.015 0.000 1.437 197 H HN 0.122 nan 8.280 nan 0.000 0.539 198 E N 0.350 120.594 120.200 0.074 0.000 2.320 198 E HA 0.711 5.061 4.350 -0.000 0.000 0.264 198 E C -1.152 175.408 176.600 -0.067 0.000 0.923 198 E CA -0.992 55.399 56.400 -0.015 0.000 0.796 198 E CB 2.676 32.358 29.700 -0.030 0.000 1.262 198 E HN 0.196 nan 8.360 nan 0.000 0.428 199 A N 1.141 123.865 122.820 -0.159 0.000 2.532 199 A HA 0.441 4.761 4.320 -0.000 0.000 0.296 199 A C -0.692 176.639 177.584 -0.422 0.000 1.058 199 A CA -0.751 51.123 52.037 -0.271 0.000 0.729 199 A CB 1.441 20.262 19.000 -0.299 0.000 1.285 199 A HN 0.426 nan 8.150 nan 0.000 0.396 200 T N 2.011 116.347 114.554 -0.363 0.000 2.899 200 T HA 0.553 4.903 4.350 -0.000 0.000 0.295 200 T C -0.202 174.210 174.700 -0.480 0.000 1.033 200 T CA 0.163 62.060 62.100 -0.338 0.000 1.084 200 T CB 0.380 69.163 68.868 -0.141 0.000 0.979 200 T HN 0.463 nan 8.240 nan 0.000 0.532 201 L N 2.457 123.386 121.223 -0.490 0.000 2.404 201 L HA 0.513 4.853 4.340 -0.000 0.000 0.272 201 L C -0.068 176.743 176.870 -0.098 0.000 0.980 201 L CA -0.633 53.907 54.840 -0.500 0.000 0.836 201 L CB 1.661 43.136 42.059 -0.974 0.000 1.238 201 L HN 0.468 nan 8.230 nan 0.000 0.408 202 R N 2.812 123.463 120.500 0.252 0.000 2.445 202 R HA 0.480 4.820 4.340 -0.000 0.000 0.308 202 R C -1.229 175.442 176.300 0.618 0.000 0.961 202 R CA -0.406 55.939 56.100 0.408 0.000 0.862 202 R CB 1.692 32.081 30.300 0.149 0.000 1.144 202 R HN 0.636 nan 8.270 nan 0.000 0.447 203 c N 7.107 126.032 118.600 0.540 0.000 2.239 203 c HA 0.529 5.099 4.570 -0.000 0.000 0.323 203 c C -0.753 173.443 174.090 0.177 0.000 1.205 203 c CA -0.788 55.719 56.329 0.296 0.000 1.584 203 c CB -0.914 41.458 42.510 -0.229 0.000 2.201 203 c HN 0.836 nan 8.230 nan 0.000 0.475 204 W N 3.677 124.979 121.300 0.003 0.000 2.298 204 W HA 0.620 5.279 4.660 -0.000 0.000 0.358 204 W C 0.160 176.644 176.519 -0.058 0.000 1.241 204 W CA -0.459 56.851 57.345 -0.059 0.000 1.385 204 W CB 0.729 29.914 29.460 -0.459 0.000 1.225 204 W HN 0.837 nan 8.180 nan 0.000 0.654 205 A N 2.000 125.020 122.820 0.333 0.000 2.579 205 A HA 0.650 4.970 4.320 -0.000 0.000 0.288 205 A C -1.594 176.308 177.584 0.531 0.000 1.079 205 A CA -0.523 51.709 52.037 0.326 0.000 0.889 205 A CB -0.259 18.872 19.000 0.219 0.000 1.439 205 A HN 0.525 nan 8.150 nan 0.000 0.399 206 L N 0.530 121.991 121.223 0.395 0.000 2.271 206 L HA 0.739 5.079 4.340 -0.000 0.000 0.265 206 L C 0.965 177.969 176.870 0.223 0.000 1.013 206 L CA -0.691 54.319 54.840 0.285 0.000 0.820 206 L CB 1.465 43.668 42.059 0.240 0.000 1.352 206 L HN 0.736 nan 8.230 nan 0.000 0.443 207 S N 1.104 116.824 115.700 0.033 0.000 3.484 207 S HA -0.190 4.280 4.470 -0.000 0.000 0.384 207 S C -0.631 174.043 174.600 0.122 0.000 0.932 207 S CA 0.839 59.049 58.200 0.017 0.000 1.293 207 S CB -1.658 61.576 63.200 0.057 0.000 0.919 207 S HN 0.523 nan 8.310 nan 0.000 0.540 208 F N -1.003 119.032 119.950 0.142 0.000 2.599 208 F HA 0.886 5.412 4.527 -0.000 0.000 0.311 208 F C -0.960 175.094 175.800 0.423 0.000 1.076 208 F CA -1.759 56.337 58.000 0.159 0.000 0.937 208 F CB 1.111 40.088 39.000 -0.039 0.000 1.282 208 F HN 0.063 nan 8.300 nan 0.000 0.460 209 Y N 1.955 122.612 120.300 0.595 0.000 2.482 209 Y HA 0.648 5.198 4.550 -0.000 0.000 0.334 209 Y C -3.204 172.996 175.900 0.499 0.000 1.091 209 Y CA -2.869 55.564 58.100 0.556 0.000 1.027 209 Y CB 2.470 41.148 38.460 0.363 0.000 1.306 209 Y HN 0.454 nan 8.280 nan 0.000 0.446 210 P HA 0.203 nan 4.420 nan 0.000 0.271 210 P C -0.258 176.951 177.300 -0.152 0.000 1.244 210 P CA 0.875 63.690 63.100 -0.476 0.000 0.793 210 P CB 0.811 32.291 31.700 -0.367 0.000 0.984 211 A N -0.037 122.413 122.820 -0.618 0.000 2.167 211 A HA -0.050 4.270 4.320 -0.000 0.000 0.214 211 A C 0.992 178.436 177.584 -0.233 0.000 1.151 211 A CA 0.772 52.418 52.037 -0.653 0.000 0.735 211 A CB -0.903 17.086 19.000 -1.684 0.000 0.802 211 A HN 0.541 nan 8.150 nan 0.000 0.467 212 E N 0.100 120.116 120.200 -0.306 0.000 2.415 212 E HA 0.433 4.783 4.350 -0.000 0.000 0.262 212 E C -0.364 176.068 176.600 -0.282 0.000 1.038 212 E CA 0.428 56.664 56.400 -0.272 0.000 0.921 212 E CB 0.173 29.698 29.700 -0.293 0.000 0.950 212 E HN 0.465 nan 8.360 nan 0.000 0.438 213 I N 1.438 121.877 120.570 -0.219 0.000 2.450 213 I HA 0.218 4.388 4.170 -0.000 0.000 0.311 213 I C -1.626 174.403 176.117 -0.147 0.000 2.135 213 I CA -0.069 61.099 61.300 -0.219 0.000 0.919 213 I CB 1.327 39.176 38.000 -0.252 0.000 1.590 213 I HN 0.717 nan 8.210 nan 0.000 0.660 214 T N 4.011 118.486 114.554 -0.131 0.000 2.906 214 T HA 0.779 5.129 4.350 -0.000 0.000 0.295 214 T C -1.059 173.586 174.700 -0.091 0.000 1.061 214 T CA -0.807 61.238 62.100 -0.091 0.000 1.000 214 T CB 2.105 70.937 68.868 -0.061 0.000 1.103 214 T HN 0.515 nan 8.240 nan 0.000 0.486 215 L N 2.332 123.508 121.223 -0.079 0.000 2.476 215 L HA 0.671 5.011 4.340 -0.000 0.000 0.269 215 L C -0.419 176.390 176.870 -0.101 0.000 0.965 215 L CA -0.659 54.116 54.840 -0.108 0.000 0.845 215 L CB 2.385 44.375 42.059 -0.114 0.000 1.259 215 L HN 1.115 nan 8.230 nan 0.000 0.403 216 T N -2.330 112.153 114.554 -0.118 0.000 2.896 216 T HA 0.576 4.926 4.350 -0.000 0.000 0.297 216 T C -1.272 173.347 174.700 -0.135 0.000 1.108 216 T CA -0.770 61.291 62.100 -0.064 0.000 1.004 216 T CB 1.637 70.520 68.868 0.025 0.000 1.159 216 T HN 0.360 nan 8.240 nan 0.000 0.499 217 W N 0.777 122.152 121.300 0.124 0.000 2.520 217 W HA 0.567 5.227 4.660 -0.000 0.000 0.323 217 W C -0.091 176.506 176.519 0.130 0.000 1.062 217 W CA -0.669 56.778 57.345 0.169 0.000 1.215 217 W CB 1.827 31.408 29.460 0.201 0.000 1.340 217 W HN 0.611 nan 8.180 nan 0.000 0.516 218 Q N 2.980 123.056 119.800 0.460 0.000 2.932 218 Q HA 0.204 4.544 4.340 -0.000 0.000 0.248 218 Q C -0.224 175.833 176.000 0.096 0.000 0.982 218 Q CA -0.750 55.178 55.803 0.208 0.000 0.730 218 Q CB 1.449 30.259 28.738 0.119 0.000 1.249 218 Q HN 0.314 nan 8.270 nan 0.000 0.476 219 R N 2.950 123.392 120.500 -0.096 0.000 2.357 219 R HA -0.041 4.298 4.340 -0.000 0.000 0.330 219 R C -0.710 175.431 176.300 -0.265 0.000 1.102 219 R CA 0.578 56.355 56.100 -0.539 0.000 0.974 219 R CB -0.017 29.752 30.300 -0.886 0.000 1.002 219 R HN 0.573 nan 8.270 nan 0.000 0.463 220 D N 3.265 123.563 120.400 -0.170 0.000 2.981 220 D HA -0.162 4.478 4.640 -0.000 0.000 0.223 220 D C 0.415 176.690 176.300 -0.042 0.000 1.151 220 D CA 1.453 55.404 54.000 -0.082 0.000 0.827 220 D CB -1.205 39.538 40.800 -0.095 0.000 1.101 220 D HN 1.021 nan 8.370 nan 0.000 0.426 221 G N 0.599 109.387 108.800 -0.021 0.000 2.212 221 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.255 221 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.255 221 G C -0.180 174.706 174.900 -0.024 0.000 1.062 221 G CA 0.449 45.542 45.100 -0.012 0.000 0.815 221 G HN 0.458 nan 8.290 nan 0.000 0.497 222 E N 0.718 120.904 120.200 -0.025 0.000 2.580 222 E HA 0.298 4.648 4.350 -0.000 0.000 0.248 222 E C -0.895 175.711 176.600 0.009 0.000 1.018 222 E CA -1.004 55.384 56.400 -0.019 0.000 0.775 222 E CB 1.009 30.689 29.700 -0.034 0.000 1.378 222 E HN 0.258 nan 8.360 nan 0.000 0.401 223 D N 2.677 123.087 120.400 0.016 0.000 2.548 223 D HA -0.069 4.571 4.640 -0.000 0.000 0.231 223 D C 0.074 176.421 176.300 0.077 0.000 1.142 223 D CA 0.615 54.649 54.000 0.057 0.000 0.866 223 D CB 0.624 41.437 40.800 0.022 0.000 1.190 223 D HN 0.180 nan 8.370 nan 0.000 0.469 224 Q N 1.501 121.386 119.800 0.141 0.000 2.294 224 Q HA 0.185 4.525 4.340 -0.000 0.000 0.257 224 Q C 0.482 176.541 176.000 0.098 0.000 0.955 224 Q CA 0.057 55.938 55.803 0.130 0.000 0.936 224 Q CB 1.518 30.375 28.738 0.198 0.000 1.188 224 Q HN 0.402 nan 8.270 nan 0.000 0.420 225 T N 1.842 116.435 114.554 0.065 0.000 3.087 225 T HA -0.043 4.307 4.350 -0.000 0.000 0.237 225 T C 1.386 176.114 174.700 0.048 0.000 0.990 225 T CA 0.549 62.688 62.100 0.064 0.000 1.160 225 T CB 0.370 69.280 68.868 0.070 0.000 0.923 225 T HN 0.520 nan 8.240 nan 0.000 0.442 226 Q N 1.744 121.564 119.800 0.035 0.000 2.226 226 Q HA -0.083 4.257 4.340 -0.000 0.000 0.204 226 Q C 0.293 176.309 176.000 0.027 0.000 0.975 226 Q CA 1.141 56.959 55.803 0.024 0.000 0.866 226 Q CB -0.231 28.516 28.738 0.015 0.000 0.915 226 Q HN 0.532 nan 8.270 nan 0.000 0.440 227 D N 0.518 120.939 120.400 0.034 0.000 2.896 227 D HA 0.053 4.693 4.640 -0.000 0.000 0.240 227 D C -0.769 175.557 176.300 0.044 0.000 1.193 227 D CA -0.083 53.933 54.000 0.028 0.000 0.983 227 D CB 0.168 40.979 40.800 0.018 0.000 1.074 227 D HN -0.205 nan 8.370 nan 0.000 0.496 228 T N -0.003 114.589 114.554 0.062 0.000 3.578 228 T HA 0.118 4.468 4.350 -0.000 0.000 0.329 228 T C -0.453 174.299 174.700 0.087 0.000 0.913 228 T CA -0.756 61.411 62.100 0.111 0.000 1.029 228 T CB 1.552 70.529 68.868 0.182 0.000 1.045 228 T HN 0.249 nan 8.240 nan 0.000 0.460 229 E N 2.620 122.880 120.200 0.100 0.000 2.413 229 E HA 0.250 4.600 4.350 -0.000 0.000 0.263 229 E C -0.833 175.747 176.600 -0.034 0.000 1.015 229 E CA -0.353 56.074 56.400 0.045 0.000 0.916 229 E CB 0.436 30.213 29.700 0.128 0.000 0.947 229 E HN 0.237 nan 8.360 nan 0.000 0.440 230 L N 6.454 127.569 121.223 -0.181 0.000 2.529 230 L HA 0.189 4.529 4.340 -0.000 0.000 0.258 230 L C -0.774 175.854 176.870 -0.404 0.000 1.032 230 L CA -0.657 54.022 54.840 -0.270 0.000 0.899 230 L CB 0.997 42.977 42.059 -0.131 0.000 1.174 230 L HN 0.407 nan 8.230 nan 0.000 0.458 231 V N 1.504 120.969 119.914 -0.747 0.000 2.872 231 V HA 0.217 4.337 4.120 -0.000 0.000 0.307 231 V C 0.643 176.505 176.094 -0.387 0.000 1.072 231 V CA -0.747 61.164 62.300 -0.648 0.000 1.148 231 V CB -0.057 31.153 31.823 -1.022 0.000 0.954 231 V HN 0.755 nan 8.190 nan 0.000 0.490 232 E N 1.901 121.950 120.200 -0.250 0.000 2.398 232 E HA 0.198 4.548 4.350 -0.000 0.000 0.263 232 E C 0.087 176.607 176.600 -0.132 0.000 1.046 232 E CA -0.247 56.057 56.400 -0.159 0.000 0.908 232 E CB 0.002 29.635 29.700 -0.112 0.000 0.963 232 E HN 0.746 nan 8.360 nan 0.000 0.431 233 T N 3.386 117.893 114.554 -0.079 0.000 2.736 233 T HA -0.006 4.344 4.350 -0.000 0.000 0.275 233 T C 0.241 174.954 174.700 0.022 0.000 0.962 233 T CA 0.143 62.242 62.100 -0.002 0.000 1.214 233 T CB -0.357 68.517 68.868 0.010 0.000 0.904 233 T HN 0.377 nan 8.240 nan 0.000 0.529 234 R N 4.424 124.947 120.500 0.038 0.000 2.486 234 R HA 0.466 4.806 4.340 -0.000 0.000 0.286 234 R C -2.901 173.460 176.300 0.102 0.000 0.999 234 R CA -2.417 53.717 56.100 0.057 0.000 0.993 234 R CB 0.582 30.890 30.300 0.014 0.000 1.084 234 R HN 0.213 nan 8.270 nan 0.000 0.487 235 P HA 0.022 nan 4.420 nan 0.000 0.269 235 P C 0.184 177.393 177.300 -0.153 0.000 1.252 235 P CA 0.152 63.195 63.100 -0.094 0.000 0.780 235 P CB 1.347 33.017 31.700 -0.051 0.000 0.829 236 A N 4.298 126.962 122.820 -0.260 0.000 1.978 236 A HA 0.065 4.385 4.320 -0.000 0.000 0.220 236 A C 1.716 179.223 177.584 -0.129 0.000 1.170 236 A CA 1.704 53.644 52.037 -0.162 0.000 0.636 236 A CB -1.371 17.512 19.000 -0.194 0.000 0.810 236 A HN 0.675 nan 8.150 nan 0.000 0.448 237 G N -0.897 107.796 108.800 -0.178 0.000 2.138 237 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.193 237 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.193 237 G C -0.101 174.736 174.900 -0.104 0.000 0.998 237 G CA 0.797 45.828 45.100 -0.115 0.000 0.668 237 G HN 1.095 nan 8.290 nan 0.000 0.516 238 D N -1.660 118.657 120.400 -0.138 0.000 2.740 238 D HA 0.422 5.062 4.640 -0.000 0.000 0.305 238 D C 1.398 177.637 176.300 -0.102 0.000 1.583 238 D CA 0.723 54.667 54.000 -0.092 0.000 0.790 238 D CB -0.262 40.498 40.800 -0.067 0.000 1.187 238 D HN 1.514 nan 8.370 nan 0.000 0.447 239 G N 0.676 109.378 108.800 -0.164 0.000 2.284 239 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.230 239 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.230 239 G C 0.611 175.359 174.900 -0.255 0.000 1.021 239 G CA 0.525 45.553 45.100 -0.120 0.000 0.619 239 G HN 0.862 nan 8.290 nan 0.000 0.510 240 T N -0.918 113.449 114.554 -0.311 0.000 2.862 240 T HA 0.751 5.101 4.350 -0.000 0.000 0.276 240 T C -0.157 174.048 174.700 -0.826 0.000 0.974 240 T CA -0.442 61.464 62.100 -0.324 0.000 0.966 240 T CB 1.851 70.652 68.868 -0.112 0.000 1.072 240 T HN 0.488 nan 8.240 nan 0.000 0.538 241 F N -0.286 119.398 119.950 -0.444 0.000 2.588 241 F HA 0.574 5.101 4.527 -0.000 0.000 0.314 241 F C 0.230 175.292 175.800 -1.229 0.000 1.069 241 F CA -1.055 56.541 58.000 -0.675 0.000 0.931 241 F CB 2.430 41.084 39.000 -0.576 0.000 1.260 241 F HN 0.576 nan 8.300 nan 0.000 0.465 242 Q N 1.151 120.700 119.800 -0.418 0.000 2.458 242 Q HA 0.728 5.068 4.340 -0.000 0.000 0.282 242 Q C -1.451 174.639 176.000 0.150 0.000 1.106 242 Q CA -1.409 54.313 55.803 -0.135 0.000 0.814 242 Q CB 3.653 32.444 28.738 0.089 0.000 1.425 242 Q HN 0.562 nan 8.270 nan 0.000 0.437 243 K N 1.108 121.710 120.400 0.337 0.000 2.589 243 K HA 0.404 4.723 4.320 -0.000 0.000 0.265 243 K C -2.119 174.574 176.600 0.156 0.000 0.935 243 K CA -0.615 55.773 56.287 0.169 0.000 0.850 243 K CB 1.731 34.364 32.500 0.221 0.000 1.372 243 K HN 0.796 nan 8.250 nan 0.000 0.420 244 W N 1.674 122.892 121.300 -0.138 0.000 3.022 244 W HA 0.803 5.463 4.660 -0.000 0.000 0.335 244 W C -1.902 174.499 176.519 -0.196 0.000 1.133 244 W CA -1.071 56.100 57.345 -0.291 0.000 1.219 244 W CB 1.557 30.535 29.460 -0.804 0.000 1.409 244 W HN 0.667 nan 8.180 nan 0.000 0.507 245 A N 2.457 125.444 122.820 0.279 0.000 2.340 245 A HA 0.767 5.086 4.320 -0.000 0.000 0.297 245 A C -0.817 177.127 177.584 0.599 0.000 1.195 245 A CA -0.506 51.704 52.037 0.289 0.000 0.769 245 A CB 0.672 19.719 19.000 0.080 0.000 1.163 245 A HN 1.022 nan 8.150 nan 0.000 0.472 246 A N 1.751 124.972 122.820 0.668 0.000 2.311 246 A HA 0.874 5.194 4.320 -0.000 0.000 0.334 246 A C -0.191 177.554 177.584 0.268 0.000 1.139 246 A CA -0.277 52.064 52.037 0.506 0.000 0.830 246 A CB 1.213 20.368 19.000 0.259 0.000 1.234 246 A HN 2.030 nan 8.150 nan 0.000 0.483 247 V N -0.651 119.194 119.914 -0.115 0.000 2.808 247 V HA 0.646 4.766 4.120 -0.000 0.000 0.308 247 V C -0.396 175.465 176.094 -0.387 0.000 1.099 247 V CA -0.902 61.220 62.300 -0.296 0.000 0.920 247 V CB 1.003 32.473 31.823 -0.588 0.000 1.014 247 V HN 0.656 nan 8.190 nan 0.000 0.425 248 V N 4.285 124.052 119.914 -0.245 0.000 2.508 248 V HA 0.432 4.552 4.120 -0.000 0.000 0.281 248 V C 0.268 176.180 176.094 -0.303 0.000 1.041 248 V CA 0.101 62.258 62.300 -0.238 0.000 1.016 248 V CB 1.077 32.823 31.823 -0.129 0.000 0.984 248 V HN 0.749 nan 8.190 nan 0.000 0.478 249 V N 6.821 126.507 119.914 -0.379 0.000 2.823 249 V HA 0.418 4.538 4.120 -0.000 0.000 0.312 249 V C -2.485 173.492 176.094 -0.195 0.000 1.072 249 V CA -2.290 59.783 62.300 -0.378 0.000 0.937 249 V CB 2.438 33.792 31.823 -0.781 0.000 1.013 249 V HN 0.685 nan 8.190 nan 0.000 0.430 250 P HA 0.054 nan 4.420 nan 0.000 0.265 250 P C -0.150 177.133 177.300 -0.027 0.000 1.222 250 P CA 0.334 63.419 63.100 -0.025 0.000 0.767 250 P CB 0.407 32.114 31.700 0.012 0.000 0.801 251 S N 4.075 119.767 115.700 -0.014 0.000 2.629 251 S HA 0.241 4.711 4.470 -0.000 0.000 0.302 251 S C 1.416 176.034 174.600 0.031 0.000 1.244 251 S CA 1.128 59.336 58.200 0.013 0.000 1.098 251 S CB -1.428 61.800 63.200 0.046 0.000 0.858 251 S HN 0.862 nan 8.310 nan 0.000 0.502 252 G N 4.278 113.104 108.800 0.044 0.000 2.148 252 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.203 252 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.203 252 G C 0.315 175.252 174.900 0.061 0.000 0.993 252 G CA 0.205 45.337 45.100 0.053 0.000 0.661 252 G HN 0.644 nan 8.290 nan 0.000 0.518 253 Q N -0.637 119.203 119.800 0.066 0.000 2.127 253 Q HA 0.237 4.577 4.340 -0.000 0.000 0.222 253 Q C 1.662 177.772 176.000 0.184 0.000 0.794 253 Q CA 0.379 56.247 55.803 0.108 0.000 1.010 253 Q CB 0.600 29.403 28.738 0.109 0.000 1.170 253 Q HN 0.539 nan 8.270 nan 0.000 0.479 254 E N 1.675 121.927 120.200 0.087 0.000 2.097 254 E HA -0.244 4.106 4.350 -0.000 0.000 0.196 254 E C 1.894 178.652 176.600 0.264 0.000 1.000 254 E CA 1.696 58.085 56.400 -0.019 0.000 0.804 254 E CB -0.008 29.455 29.700 -0.396 0.000 0.740 254 E HN 0.339 nan 8.360 nan 0.000 0.454 255 Q N 0.900 120.896 119.800 0.326 0.000 2.248 255 Q HA -0.205 4.135 4.340 -0.000 0.000 0.208 255 Q C 1.795 177.959 176.000 0.272 0.000 0.984 255 Q CA 1.467 57.489 55.803 0.365 0.000 0.875 255 Q CB -0.478 28.406 28.738 0.243 0.000 0.910 255 Q HN 0.316 nan 8.270 nan 0.000 0.433 256 R N -0.336 120.280 120.500 0.193 0.000 2.120 256 R HA -0.037 4.303 4.340 -0.000 0.000 0.234 256 R C 0.348 176.640 176.300 -0.012 0.000 1.123 256 R CA 0.752 56.866 56.100 0.023 0.000 0.975 256 R CB -0.200 30.014 30.300 -0.145 0.000 0.866 256 R HN 0.262 nan 8.270 nan 0.000 0.446 257 Y N 0.469 120.847 120.300 0.131 0.000 2.326 257 Y HA 0.097 4.647 4.550 -0.000 0.000 0.333 257 Y C 0.783 176.913 175.900 0.382 0.000 1.240 257 Y CA 0.039 58.267 58.100 0.213 0.000 1.365 257 Y CB 1.077 39.567 38.460 0.049 0.000 1.289 257 Y HN -0.032 nan 8.280 nan 0.000 0.548 258 T N -1.075 113.862 114.554 0.639 0.000 2.993 258 T HA 0.389 4.739 4.350 -0.000 0.000 0.312 258 T C -1.239 173.739 174.700 0.462 0.000 1.115 258 T CA -0.973 61.431 62.100 0.506 0.000 1.027 258 T CB 0.672 69.719 68.868 0.298 0.000 1.116 258 T HN 0.839 nan 8.240 nan 0.000 0.464 259 c N 3.340 122.037 118.600 0.163 0.000 2.350 259 c HA 0.728 5.298 4.570 -0.000 0.000 0.348 259 c C -0.236 173.794 174.090 -0.101 0.000 1.260 259 c CA -0.104 56.018 56.329 -0.344 0.000 1.966 259 c CB -0.803 41.354 42.510 -0.589 0.000 2.380 259 c HN 1.082 nan 8.230 nan 0.000 0.535 260 H N 2.609 121.543 119.070 -0.227 0.000 2.481 260 H HA 0.691 5.247 4.556 -0.000 0.000 0.333 260 H C -0.851 174.390 175.328 -0.144 0.000 1.066 260 H CA -0.085 55.889 56.048 -0.123 0.000 1.209 260 H CB 1.477 31.198 29.762 -0.069 0.000 1.445 260 H HN 0.546 nan 8.280 nan 0.000 0.488 261 V N 5.469 125.174 119.914 -0.348 0.000 2.531 261 V HA 0.326 4.446 4.120 -0.000 0.000 0.301 261 V C -0.603 175.366 176.094 -0.208 0.000 1.034 261 V CA -0.785 61.379 62.300 -0.227 0.000 0.865 261 V CB 1.727 33.432 31.823 -0.196 0.000 0.995 261 V HN 0.769 nan 8.190 nan 0.000 0.424 262 Q N 3.756 123.484 119.800 -0.120 0.000 2.353 262 Q HA 0.626 4.966 4.340 -0.000 0.000 0.268 262 Q C -1.300 174.673 176.000 -0.045 0.000 1.045 262 Q CA -0.673 55.085 55.803 -0.075 0.000 0.811 262 Q CB 2.622 31.332 28.738 -0.045 0.000 1.305 262 Q HN 0.798 nan 8.270 nan 0.000 0.447 263 H N 1.222 120.207 119.070 -0.142 0.000 3.151 263 H HA -0.012 4.544 4.556 -0.000 0.000 0.333 263 H C -0.115 175.163 175.328 -0.083 0.000 1.093 263 H CA -0.106 55.852 56.048 -0.151 0.000 1.342 263 H CB 1.651 31.277 29.762 -0.226 0.000 1.983 263 H HN 0.938 nan 8.280 nan 0.000 0.503 264 E N 2.623 122.685 120.200 -0.232 0.000 2.284 264 E HA -0.117 4.233 4.350 -0.000 0.000 0.200 264 E C 1.076 177.778 176.600 0.170 0.000 1.008 264 E CA 1.646 58.022 56.400 -0.039 0.000 0.829 264 E CB -0.178 29.453 29.700 -0.115 0.000 0.744 264 E HN 0.686 nan 8.360 nan 0.000 0.491 265 G N 0.510 109.625 108.800 0.526 0.000 3.314 265 G HA2 0.233 4.193 3.960 -0.000 0.000 0.238 265 G HA3 0.233 4.193 3.960 -0.000 0.000 0.238 265 G C -0.065 174.914 174.900 0.133 0.000 1.184 265 G CA -0.335 44.946 45.100 0.301 0.000 0.806 265 G HN 0.084 nan 8.290 nan 0.000 0.536 266 L N 0.941 122.233 121.223 0.115 0.000 2.376 266 L HA 0.332 4.672 4.340 -0.000 0.000 0.275 266 L C -1.160 175.726 176.870 0.026 0.000 0.987 266 L CA -1.935 52.927 54.840 0.037 0.000 0.828 266 L CB 2.788 44.852 42.059 0.007 0.000 1.249 266 L HN -0.054 nan 8.230 nan 0.000 0.409 267 P HA -0.131 nan 4.420 nan 0.000 0.205 267 P C 0.262 177.565 177.300 0.004 0.000 1.193 267 P CA 1.159 64.266 63.100 0.012 0.000 0.929 267 P CB 0.132 31.837 31.700 0.009 0.000 0.772 268 K N 1.040 121.438 120.400 -0.004 0.000 2.118 268 K HA 0.485 4.805 4.320 -0.000 0.000 0.267 268 K C -2.620 173.961 176.600 -0.032 0.000 0.991 268 K CA -2.065 54.217 56.287 -0.009 0.000 0.916 268 K CB -0.959 31.539 32.500 -0.003 0.000 1.041 268 K HN 0.175 nan 8.250 nan 0.000 0.455 269 P HA 0.212 nan 4.420 nan 0.000 0.271 269 P C -0.537 176.654 177.300 -0.180 0.000 1.216 269 P CA -0.394 62.636 63.100 -0.116 0.000 0.771 269 P CB 0.476 32.111 31.700 -0.108 0.000 0.864 270 L N 2.886 123.988 121.223 -0.202 0.000 2.371 270 L HA 0.257 4.597 4.340 -0.000 0.000 0.272 270 L C 0.391 177.093 176.870 -0.280 0.000 1.124 270 L CA 0.291 55.025 54.840 -0.177 0.000 0.816 270 L CB 0.538 42.527 42.059 -0.117 0.000 1.129 270 L HN 0.342 nan 8.230 nan 0.000 0.448 271 T N 3.956 118.421 114.554 -0.148 0.000 3.155 271 T HA 0.352 4.702 4.350 -0.000 0.000 0.384 271 T C -0.211 174.498 174.700 0.015 0.000 1.351 271 T CA -0.603 61.458 62.100 -0.066 0.000 1.198 271 T CB 0.314 69.229 68.868 0.078 0.000 1.106 271 T HN 0.105 nan 8.240 nan 0.000 0.564 272 L N 3.297 124.524 121.223 0.006 0.000 2.418 272 L HA 0.283 4.622 4.340 -0.000 0.000 0.274 272 L C 0.900 177.862 176.870 0.153 0.000 1.135 272 L CA 0.523 55.401 54.840 0.063 0.000 0.870 272 L CB -0.062 42.031 42.059 0.056 0.000 1.154 272 L HN 0.345 nan 8.230 nan 0.000 0.462 273 R N 3.723 124.316 120.500 0.155 0.000 2.215 273 R HA 0.042 4.382 4.340 -0.000 0.000 0.336 273 R C 0.684 177.132 176.300 0.247 0.000 0.996 273 R CA -0.491 55.741 56.100 0.220 0.000 0.847 273 R CB 0.912 31.301 30.300 0.148 0.000 1.127 273 R HN 0.774 nan 8.270 nan 0.000 0.465 274 W N 4.502 125.948 121.300 0.243 0.000 2.292 274 W HA -0.239 4.421 4.660 -0.000 0.000 0.330 274 W C 0.002 176.610 176.519 0.148 0.000 1.264 274 W CA 1.667 59.149 57.345 0.229 0.000 1.235 274 W CB 0.211 29.839 29.460 0.280 0.000 1.164 274 W HN 0.478 nan 8.180 nan 0.000 0.461 275 E N 1.877 122.128 120.200 0.086 0.000 2.028 275 E HA 0.242 4.592 4.350 -0.000 0.000 0.266 275 E C -2.041 174.575 176.600 0.027 0.000 0.962 275 E CA -1.874 54.491 56.400 -0.059 0.000 0.784 275 E CB 0.598 30.391 29.700 0.155 0.000 1.114 275 E HN -0.145 nan 8.360 nan 0.000 0.414 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 63.101 63.100 0.001 0.000 0.800 276 P CB 0.000 31.680 31.700 -0.034 0.000 0.726