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 2gtw_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 TLRWE 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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.746 174.900 -0.256 0.000 0.946 1 G CA 0.000 45.052 45.100 -0.080 0.000 0.502 2 S N 1.002 116.538 115.700 -0.272 0.000 2.580 2 S HA 0.622 5.091 4.470 -0.002 0.000 0.274 2 S C -0.446 173.854 174.600 -0.500 0.000 1.329 2 S CA -0.299 57.753 58.200 -0.247 0.000 1.036 2 S CB 0.259 63.391 63.200 -0.113 0.000 0.919 2 S HN 0.409 nan 8.310 nan 0.000 0.515 3 H N 0.712 119.803 119.070 0.035 0.000 2.946 3 H HA 0.599 5.155 4.556 -0.001 0.000 0.365 3 H C -0.699 174.642 175.328 0.021 0.000 1.197 3 H CA -0.690 55.359 56.048 0.001 0.000 1.131 3 H CB 1.735 31.439 29.762 -0.097 0.000 1.849 3 H HN 0.713 nan 8.280 nan 0.000 0.555 4 S N 0.857 116.679 115.700 0.203 0.000 2.564 4 S HA 0.609 5.078 4.470 -0.002 0.000 0.274 4 S C -0.685 174.041 174.600 0.210 0.000 1.124 4 S CA -0.960 57.358 58.200 0.197 0.000 0.869 4 S CB 2.692 66.027 63.200 0.224 0.000 1.105 4 S HN 0.598 nan 8.310 nan 0.000 0.472 5 M N 2.209 121.941 119.600 0.220 0.000 2.321 5 M HA 0.612 5.091 4.480 -0.002 0.000 0.315 5 M C -1.374 175.073 176.300 0.246 0.000 1.052 5 M CA -0.341 55.108 55.300 0.248 0.000 0.936 5 M CB 1.544 34.303 32.600 0.264 0.000 1.639 5 M HN 0.882 nan 8.290 nan 0.000 0.433 6 R N 3.340 123.949 120.500 0.183 0.000 2.651 6 R HA 0.473 4.812 4.340 -0.002 0.000 0.278 6 R C -2.050 174.088 176.300 -0.271 0.000 1.010 6 R CA -0.723 55.388 56.100 0.018 0.000 0.896 6 R CB 2.217 32.494 30.300 -0.039 0.000 1.211 6 R HN 0.643 nan 8.270 nan 0.000 0.456 7 Y N 1.370 121.449 120.300 -0.368 0.000 2.409 7 Y HA 0.494 5.043 4.550 -0.002 0.000 0.339 7 Y C -0.503 174.812 175.900 -0.974 0.000 1.033 7 Y CA -0.569 57.180 58.100 -0.585 0.000 1.094 7 Y CB 1.532 39.610 38.460 -0.637 0.000 1.210 7 Y HN 0.380 nan 8.280 nan 0.000 0.456 8 F N 3.140 122.730 119.950 -0.600 0.000 2.529 8 F HA 0.596 5.122 4.527 -0.002 0.000 0.320 8 F C -1.189 174.119 175.800 -0.820 0.000 1.118 8 F CA -1.131 56.588 58.000 -0.467 0.000 0.915 8 F CB 1.251 40.125 39.000 -0.210 0.000 1.161 8 F HN 0.210 nan 8.300 nan 0.000 0.445 9 F N 0.597 120.542 119.950 -0.007 0.000 2.547 9 F HA 0.660 5.186 4.527 -0.002 0.000 0.316 9 F C -0.218 175.436 175.800 -0.244 0.000 1.121 9 F CA -0.823 57.034 58.000 -0.238 0.000 0.911 9 F CB 2.510 41.392 39.000 -0.198 0.000 1.179 9 F HN 0.221 nan 8.300 nan 0.000 0.443 10 T N 1.303 115.732 114.554 -0.210 0.000 2.881 10 T HA 0.497 4.846 4.350 -0.002 0.000 0.290 10 T C -1.031 173.639 174.700 -0.049 0.000 1.000 10 T CA -0.803 61.242 62.100 -0.092 0.000 0.978 10 T CB 1.803 70.623 68.868 -0.080 0.000 0.997 10 T HN 0.502 nan 8.240 nan 0.000 0.443 11 S N 2.062 117.840 115.700 0.130 0.000 2.532 11 S HA 0.752 5.221 4.470 -0.002 0.000 0.299 11 S C -0.947 173.766 174.600 0.190 0.000 1.105 11 S CA -0.524 57.836 58.200 0.268 0.000 1.018 11 S CB 0.780 64.252 63.200 0.453 0.000 1.021 11 S HN 0.499 nan 8.310 nan 0.000 0.483 12 V N 4.428 124.438 119.914 0.160 0.000 2.531 12 V HA 0.518 4.637 4.120 -0.002 0.000 0.301 12 V C 0.184 176.351 176.094 0.121 0.000 1.034 12 V CA -0.906 61.466 62.300 0.119 0.000 0.865 12 V CB 1.736 33.597 31.823 0.063 0.000 0.995 12 V HN 0.973 nan 8.190 nan 0.000 0.424 13 S N 4.920 120.700 115.700 0.132 0.000 2.592 13 S HA 0.615 5.084 4.470 -0.002 0.000 0.271 13 S C -0.042 174.605 174.600 0.077 0.000 1.326 13 S CA -0.792 57.479 58.200 0.119 0.000 1.024 13 S CB 0.707 64.000 63.200 0.154 0.000 0.921 13 S HN 0.835 nan 8.310 nan 0.000 0.527 14 R N 0.268 120.808 120.500 0.066 0.000 2.629 14 R HA 0.378 4.717 4.340 -0.002 0.000 0.275 14 R C -3.392 172.934 176.300 0.042 0.000 1.719 14 R CA -1.729 54.396 56.100 0.043 0.000 1.472 14 R CB 0.313 30.634 30.300 0.034 0.000 1.237 14 R HN 0.358 nan 8.270 nan 0.000 0.589 15 P HA 0.067 nan 4.420 nan 0.000 0.267 15 P C 0.882 178.201 177.300 0.032 0.000 1.205 15 P CA 0.854 63.981 63.100 0.045 0.000 0.765 15 P CB 0.985 32.718 31.700 0.054 0.000 0.828 16 G N 3.118 111.936 108.800 0.029 0.000 2.155 16 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.257 16 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.257 16 G C 0.657 175.568 174.900 0.019 0.000 0.983 16 G CA -0.078 45.035 45.100 0.022 0.000 0.676 16 G HN 0.594 nan 8.290 nan 0.000 0.528 17 R N -0.519 119.994 120.500 0.022 0.000 2.642 17 R HA 0.484 4.823 4.340 -0.002 0.000 0.435 17 R C 1.122 177.436 176.300 0.023 0.000 1.046 17 R CA 0.448 56.559 56.100 0.019 0.000 1.103 17 R CB 0.673 30.983 30.300 0.016 0.000 1.425 17 R HN 1.431 nan 8.270 nan 0.000 0.586 18 G N 1.250 110.066 108.800 0.026 0.000 2.472 18 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.205 18 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.205 18 G C -0.804 174.120 174.900 0.039 0.000 1.270 18 G CA -0.850 44.268 45.100 0.030 0.000 0.974 18 G HN 0.237 nan 8.290 nan 0.000 0.542 19 E N 1.538 121.764 120.200 0.044 0.000 2.392 19 E HA 0.420 4.769 4.350 -0.002 0.000 0.259 19 E C -2.071 174.573 176.600 0.073 0.000 1.108 19 E CA -1.107 55.326 56.400 0.056 0.000 0.916 19 E CB 0.534 30.268 29.700 0.057 0.000 0.989 19 E HN 0.299 nan 8.360 nan 0.000 0.432 20 P HA 0.008 nan 4.420 nan 0.000 0.269 20 P C -0.831 176.557 177.300 0.146 0.000 1.215 20 P CA -0.017 63.156 63.100 0.122 0.000 0.780 20 P CB 0.505 32.296 31.700 0.152 0.000 0.898 21 R N 2.310 122.893 120.500 0.139 0.000 2.390 21 R HA 0.490 4.829 4.340 -0.002 0.000 0.291 21 R C -1.433 175.008 176.300 0.234 0.000 1.070 21 R CA -0.085 56.099 56.100 0.140 0.000 1.014 21 R CB -0.163 30.180 30.300 0.073 0.000 1.007 21 R HN 0.358 nan 8.270 nan 0.000 0.466 22 F N 5.711 125.716 119.950 0.091 0.000 2.518 22 F HA 0.562 5.088 4.527 -0.002 0.000 0.323 22 F C -1.362 174.522 175.800 0.140 0.000 1.129 22 F CA -0.919 57.168 58.000 0.144 0.000 0.920 22 F CB 1.111 40.248 39.000 0.227 0.000 1.160 22 F HN 0.415 nan 8.300 nan 0.000 0.440 23 I N 5.297 125.589 120.570 -0.463 0.000 2.498 23 I HA 0.708 4.877 4.170 -0.002 0.000 0.290 23 I C -0.866 174.937 176.117 -0.525 0.000 1.032 23 I CA -0.828 60.270 61.300 -0.338 0.000 1.073 23 I CB 2.018 39.904 38.000 -0.191 0.000 1.251 23 I HN 0.741 nan 8.210 nan 0.000 0.426 24 A N 6.090 128.750 122.820 -0.267 0.000 2.355 24 A HA 0.909 5.228 4.320 -0.002 0.000 0.317 24 A C -0.863 176.619 177.584 -0.170 0.000 1.094 24 A CA -0.583 51.296 52.037 -0.262 0.000 0.764 24 A CB 1.677 20.691 19.000 0.022 0.000 1.230 24 A HN 0.614 nan 8.150 nan 0.000 0.448 25 V N -0.526 119.255 119.914 -0.221 0.000 2.925 25 V HA 1.000 5.119 4.120 -0.002 0.000 0.311 25 V C 0.027 176.043 176.094 -0.130 0.000 1.104 25 V CA -0.112 62.097 62.300 -0.151 0.000 0.954 25 V CB 1.514 33.280 31.823 -0.094 0.000 1.022 25 V HN 1.528 nan 8.190 nan 0.000 0.427 26 G N 1.537 110.113 108.800 -0.372 0.000 2.482 26 G HA2 0.727 4.686 3.960 -0.002 0.000 0.317 26 G HA3 0.727 4.686 3.960 -0.002 0.000 0.317 26 G C -2.096 172.566 174.900 -0.395 0.000 1.241 26 G CA -0.702 44.039 45.100 -0.599 0.000 0.967 26 G HN 0.700 nan 8.290 nan 0.000 0.482 27 Y N 0.014 120.368 120.300 0.091 0.000 2.512 27 Y HA 0.508 5.057 4.550 -0.001 0.000 0.348 27 Y C -0.123 176.060 175.900 0.470 0.000 0.990 27 Y CA -0.754 57.568 58.100 0.370 0.000 1.033 27 Y CB 2.919 41.568 38.460 0.315 0.000 1.259 27 Y HN 0.371 nan 8.280 nan 0.000 0.461 28 V N 4.321 124.589 119.914 0.590 0.000 2.347 28 V HA 0.274 4.393 4.120 -0.002 0.000 0.280 28 V C -0.203 176.114 176.094 0.371 0.000 1.021 28 V CA -0.688 61.819 62.300 0.344 0.000 0.847 28 V CB 0.634 32.526 31.823 0.114 0.000 0.990 28 V HN 0.977 nan 8.190 nan 0.000 0.444 29 D N 3.400 123.990 120.400 0.316 0.000 3.771 29 D HA -0.234 4.405 4.640 -0.002 0.000 0.145 29 D C 0.517 177.008 176.300 0.318 0.000 0.892 29 D CA 1.766 55.931 54.000 0.275 0.000 1.080 29 D CB -0.321 40.657 40.800 0.297 0.000 0.498 29 D HN 0.699 nan 8.370 nan 0.000 0.499 30 D N 0.719 121.328 120.400 0.348 0.000 2.427 30 D HA 0.142 4.781 4.640 -0.002 0.000 0.224 30 D C -0.267 176.464 176.300 0.719 0.000 1.157 30 D CA 0.425 54.674 54.000 0.415 0.000 0.828 30 D CB 0.234 41.125 40.800 0.151 0.000 0.974 30 D HN 0.044 nan 8.370 nan 0.000 0.498 31 T N 0.974 115.942 114.554 0.689 0.000 2.791 31 T HA 0.162 4.511 4.350 -0.002 0.000 0.288 31 T C 0.015 174.917 174.700 0.338 0.000 0.999 31 T CA -0.538 61.877 62.100 0.525 0.000 0.952 31 T CB 2.435 71.594 68.868 0.484 0.000 0.938 31 T HN -0.037 nan 8.240 nan 0.000 0.444 32 Q N 2.442 122.192 119.800 -0.083 0.000 2.352 32 Q HA 0.281 4.620 4.340 -0.002 0.000 0.260 32 Q C -0.113 175.793 176.000 -0.157 0.000 0.976 32 Q CA -0.071 55.370 55.803 -0.603 0.000 0.881 32 Q CB 0.348 28.630 28.738 -0.759 0.000 1.235 32 Q HN 0.822 nan 8.270 nan 0.000 0.419 33 F N 2.148 121.892 119.950 -0.343 0.000 2.834 33 F HA 0.309 4.835 4.527 -0.002 0.000 0.332 33 F C -0.491 175.158 175.800 -0.252 0.000 1.056 33 F CA -0.399 57.357 58.000 -0.407 0.000 1.178 33 F CB 0.294 38.913 39.000 -0.634 0.000 1.037 33 F HN 0.185 nan 8.300 nan 0.000 0.580 34 V N 0.457 119.956 119.914 -0.691 0.000 3.114 34 V HA 0.859 4.978 4.120 -0.002 0.000 0.308 34 V C -0.874 175.072 176.094 -0.248 0.000 1.168 34 V CA -1.203 60.890 62.300 -0.344 0.000 1.015 34 V CB 1.952 33.612 31.823 -0.272 0.000 1.050 34 V HN 0.586 nan 8.190 nan 0.000 0.433 35 R N 1.762 122.217 120.500 -0.073 0.000 2.739 35 R HA 0.852 5.191 4.340 -0.002 0.000 0.271 35 R C -2.180 174.193 176.300 0.121 0.000 1.010 35 R CA -0.665 55.414 56.100 -0.034 0.000 0.897 35 R CB 2.172 32.421 30.300 -0.085 0.000 1.236 35 R HN 0.908 nan 8.270 nan 0.000 0.466 36 F N 1.338 121.269 119.950 -0.033 0.000 2.569 36 F HA 0.475 5.001 4.527 -0.002 0.000 0.312 36 F C -1.748 174.062 175.800 0.016 0.000 1.109 36 F CA -0.695 57.323 58.000 0.031 0.000 0.919 36 F CB 2.419 41.488 39.000 0.115 0.000 1.211 36 F HN 0.746 nan 8.300 nan 0.000 0.446 37 D N 2.454 122.442 120.400 -0.687 0.000 2.696 37 D HA 0.226 4.864 4.640 -0.002 0.000 0.251 37 D C 0.485 176.352 176.300 -0.721 0.000 1.188 37 D CA -0.080 53.624 54.000 -0.493 0.000 0.876 37 D CB 2.152 42.788 40.800 -0.274 0.000 1.334 37 D HN 0.503 nan 8.370 nan 0.000 0.540 38 S N 2.502 118.001 115.700 -0.334 0.000 2.419 38 S HA -0.162 4.306 4.470 -0.002 0.000 0.233 38 S C 0.942 175.483 174.600 -0.098 0.000 1.016 38 S CA 0.871 59.009 58.200 -0.104 0.000 0.974 38 S CB -0.001 63.318 63.200 0.199 0.000 0.786 38 S HN 0.427 nan 8.310 nan 0.000 0.492 39 D N 1.949 122.287 120.400 -0.104 0.000 2.349 39 D HA 0.445 5.084 4.640 -0.002 0.000 0.215 39 D C 0.774 177.019 176.300 -0.091 0.000 1.016 39 D CA 0.560 54.520 54.000 -0.067 0.000 0.870 39 D CB 0.103 40.877 40.800 -0.043 0.000 0.917 39 D HN 0.607 nan 8.370 nan 0.000 0.524 40 A N 0.198 122.926 122.820 -0.154 0.000 2.287 40 A HA 0.608 4.926 4.320 -0.002 0.000 0.273 40 A C 1.484 179.007 177.584 -0.102 0.000 1.091 40 A CA 0.177 52.133 52.037 -0.135 0.000 0.817 40 A CB 0.734 19.626 19.000 -0.181 0.000 1.069 40 A HN 0.109 nan 8.150 nan 0.000 0.492 41 A N 0.362 123.139 122.820 -0.072 0.000 1.968 41 A HA -0.003 4.316 4.320 -0.002 0.000 0.217 41 A C 2.347 179.912 177.584 -0.031 0.000 1.169 41 A CA 2.138 54.148 52.037 -0.044 0.000 0.638 41 A CB -0.937 18.042 19.000 -0.036 0.000 0.812 41 A HN 1.574 nan 8.150 nan 0.000 0.446 42 S N -1.792 113.882 115.700 -0.043 0.000 2.387 42 S HA -0.126 4.343 4.470 -0.002 0.000 0.226 42 S C 0.898 175.519 174.600 0.035 0.000 1.026 42 S CA 1.056 59.248 58.200 -0.013 0.000 0.972 42 S CB -0.251 62.932 63.200 -0.028 0.000 0.814 42 S HN 0.527 nan 8.310 nan 0.000 0.477 43 Q N 0.403 120.225 119.800 0.038 0.000 2.481 43 Q HA -0.124 4.215 4.340 -0.002 0.000 0.272 43 Q C -0.783 175.430 176.000 0.355 0.000 1.157 43 Q CA 0.909 56.831 55.803 0.197 0.000 0.935 43 Q CB -1.356 27.482 28.738 0.166 0.000 1.338 43 Q HN 0.656 nan 8.270 nan 0.000 0.494 44 R N -0.285 120.390 120.500 0.291 0.000 2.807 44 R HA 0.556 4.895 4.340 -0.002 0.000 0.276 44 R C 0.248 176.797 176.300 0.416 0.000 0.979 44 R CA -1.328 54.949 56.100 0.294 0.000 0.928 44 R CB 0.849 31.231 30.300 0.137 0.000 1.191 44 R HN 0.136 nan 8.270 nan 0.000 0.471 45 M N 1.586 121.416 119.600 0.383 0.000 2.239 45 M HA 0.083 4.562 4.480 -0.002 0.000 0.348 45 M C -0.497 175.979 176.300 0.292 0.000 1.239 45 M CA 1.158 56.687 55.300 0.383 0.000 1.114 45 M CB 0.343 33.140 32.600 0.329 0.000 1.641 45 M HN 0.385 nan 8.290 nan 0.000 0.453 46 E N 6.048 126.353 120.200 0.175 0.000 2.266 46 E HA 0.513 4.862 4.350 -0.002 0.000 0.268 46 E C -2.558 174.013 176.600 -0.049 0.000 0.879 46 E CA -2.123 54.230 56.400 -0.079 0.000 0.762 46 E CB 1.551 31.198 29.700 -0.089 0.000 1.199 46 E HN 0.465 nan 8.360 nan 0.000 0.422 47 P HA 0.151 nan 4.420 nan 0.000 0.275 47 P C -0.259 176.968 177.300 -0.121 0.000 1.227 47 P CA -0.305 62.756 63.100 -0.065 0.000 0.781 47 P CB 0.954 32.547 31.700 -0.178 0.000 0.906 48 R N 0.552 120.969 120.500 -0.140 0.000 2.549 48 R HA 0.496 4.835 4.340 -0.002 0.000 0.361 48 R C -0.022 176.151 176.300 -0.211 0.000 0.969 48 R CA -0.264 55.733 56.100 -0.171 0.000 1.158 48 R CB 0.744 30.934 30.300 -0.184 0.000 1.456 48 R HN 0.545 nan 8.270 nan 0.000 0.540 49 A N 1.198 123.825 122.820 -0.320 0.000 2.475 49 A HA 0.628 4.946 4.320 -0.002 0.000 0.301 49 A C -2.158 175.143 177.584 -0.472 0.000 1.059 49 A CA -1.264 50.488 52.037 -0.475 0.000 0.710 49 A CB 1.911 20.318 19.000 -0.989 0.000 1.288 49 A HN -0.194 nan 8.150 nan 0.000 0.408 50 P HA -0.122 nan 4.420 nan 0.000 0.218 50 P C 1.242 178.503 177.300 -0.066 0.000 1.149 50 P CA 1.364 64.397 63.100 -0.111 0.000 0.817 50 P CB -0.130 31.578 31.700 0.014 0.000 0.785 51 W N -1.196 120.115 121.300 0.018 0.000 2.937 51 W HA 0.169 4.828 4.660 -0.002 0.000 0.245 51 W C 1.061 177.592 176.519 0.020 0.000 1.306 51 W CA -0.191 57.160 57.345 0.011 0.000 1.470 51 W CB -1.187 28.263 29.460 -0.017 0.000 1.132 51 W HN -0.112 nan 8.180 nan 0.000 0.675 52 I N 1.481 121.879 120.570 -0.287 0.000 3.783 52 I HA -0.001 4.168 4.170 -0.002 0.000 0.310 52 I C 2.146 178.355 176.117 0.153 0.000 1.274 52 I CA 0.731 61.956 61.300 -0.125 0.000 1.294 52 I CB -0.224 37.610 38.000 -0.277 0.000 1.051 52 I HN -0.148 nan 8.210 nan 0.000 0.435 53 E N 0.378 120.641 120.200 0.105 0.000 2.209 53 E HA -0.284 4.065 4.350 -0.002 0.000 0.196 53 E C 1.765 178.492 176.600 0.211 0.000 0.993 53 E CA 1.289 57.782 56.400 0.156 0.000 0.819 53 E CB -0.137 29.580 29.700 0.028 0.000 0.745 53 E HN 0.699 nan 8.360 nan 0.000 0.477 54 Q N 0.973 120.872 119.800 0.166 0.000 2.435 54 Q HA -0.020 4.319 4.340 -0.002 0.000 0.207 54 Q C 0.125 176.222 176.000 0.162 0.000 0.956 54 Q CA 0.425 56.317 55.803 0.149 0.000 0.917 54 Q CB 0.079 28.887 28.738 0.118 0.000 0.997 54 Q HN 0.042 nan 8.270 nan 0.000 0.497 55 E N 1.822 122.113 120.200 0.152 0.000 2.413 55 E HA 0.151 4.500 4.350 -0.002 0.000 0.263 55 E C 0.227 176.991 176.600 0.274 0.000 1.015 55 E CA 0.576 56.993 56.400 0.029 0.000 0.916 55 E CB 0.814 30.156 29.700 -0.598 0.000 0.947 55 E HN 0.373 nan 8.360 nan 0.000 0.440 56 G N 2.633 111.563 108.800 0.217 0.000 2.543 56 G HA2 0.194 4.153 3.960 -0.002 0.000 0.290 56 G HA3 0.194 4.153 3.960 -0.002 0.000 0.290 56 G C -1.509 173.620 174.900 0.381 0.000 1.310 56 G CA -0.886 44.383 45.100 0.281 0.000 1.025 56 G HN 0.288 nan 8.290 nan 0.000 0.502 57 P HA -0.090 nan 4.420 nan 0.000 0.216 57 P C 1.139 178.593 177.300 0.256 0.000 1.150 57 P CA 1.212 64.501 63.100 0.315 0.000 0.837 57 P CB 0.265 32.084 31.700 0.199 0.000 0.786 58 E N -1.077 119.240 120.200 0.196 0.000 2.118 58 E HA -0.210 4.139 4.350 -0.002 0.000 0.195 58 E C 2.110 178.781 176.600 0.119 0.000 0.992 58 E CA 1.079 57.566 56.400 0.146 0.000 0.804 58 E CB -1.147 28.634 29.700 0.135 0.000 0.741 58 E HN 0.348 nan 8.360 nan 0.000 0.458 59 Y N -0.638 119.651 120.300 -0.018 0.000 2.114 59 Y HA -0.247 4.302 4.550 -0.002 0.000 0.284 59 Y C 1.669 177.402 175.900 -0.279 0.000 1.143 59 Y CA 1.740 59.719 58.100 -0.201 0.000 1.135 59 Y CB -0.379 37.884 38.460 -0.328 0.000 0.980 59 Y HN 0.066 nan 8.280 nan 0.000 0.499 60 W N 0.825 122.261 121.300 0.227 0.000 2.363 60 W HA -0.152 4.507 4.660 -0.002 0.000 0.296 60 W C 2.097 178.613 176.519 -0.005 0.000 1.212 60 W CA 1.055 58.457 57.345 0.096 0.000 1.260 60 W CB -0.396 29.158 29.460 0.157 0.000 1.131 60 W HN 0.082 nan 8.180 nan 0.000 0.530 61 D N -0.524 119.991 120.400 0.192 0.000 2.117 61 D HA -0.111 4.528 4.640 -0.002 0.000 0.198 61 D C 2.401 178.697 176.300 -0.006 0.000 0.982 61 D CA 1.807 55.864 54.000 0.095 0.000 0.828 61 D CB -1.037 39.816 40.800 0.088 0.000 0.967 61 D HN 0.219 nan 8.370 nan 0.000 0.464 62 G N 0.836 109.590 108.800 -0.076 0.000 2.394 62 G HA2 -0.196 3.762 3.960 -0.002 0.000 0.215 62 G HA3 -0.196 3.762 3.960 -0.002 0.000 0.215 62 G C 1.511 176.273 174.900 -0.230 0.000 1.165 62 G CA 0.330 45.342 45.100 -0.146 0.000 0.784 62 G HN 0.123 nan 8.290 nan 0.000 0.535 63 E N 0.634 120.622 120.200 -0.353 0.000 2.106 63 E HA -0.074 4.275 4.350 -0.002 0.000 0.192 63 E C 2.709 179.189 176.600 -0.199 0.000 0.984 63 E CA 1.194 57.375 56.400 -0.364 0.000 0.806 63 E CB -0.717 28.657 29.700 -0.543 0.000 0.750 63 E HN 0.315 nan 8.360 nan 0.000 0.458 64 T N 1.243 115.742 114.554 -0.092 0.000 2.777 64 T HA -0.143 4.205 4.350 -0.002 0.000 0.266 64 T C 1.940 176.554 174.700 -0.144 0.000 1.040 64 T CA 1.410 63.465 62.100 -0.075 0.000 1.141 64 T CB -0.081 68.816 68.868 0.048 0.000 0.868 64 T HN 0.180 nan 8.240 nan 0.000 0.444 65 R N 1.204 121.641 120.500 -0.104 0.000 2.083 65 R HA -0.106 4.233 4.340 -0.002 0.000 0.237 65 R C 2.189 178.413 176.300 -0.126 0.000 1.137 65 R CA 1.603 57.643 56.100 -0.100 0.000 0.951 65 R CB -0.079 30.178 30.300 -0.072 0.000 0.851 65 R HN 0.267 nan 8.270 nan 0.000 0.434 66 K N -0.157 120.156 120.400 -0.145 0.000 2.057 66 K HA -0.071 4.248 4.320 -0.002 0.000 0.206 66 K C 1.956 178.481 176.600 -0.125 0.000 1.050 66 K CA 1.217 57.434 56.287 -0.117 0.000 0.935 66 K CB -0.189 32.215 32.500 -0.160 0.000 0.715 66 K HN 0.034 nan 8.250 nan 0.000 0.439 67 V N 1.548 121.306 119.914 -0.260 0.000 2.515 67 V HA -0.228 3.891 4.120 -0.002 0.000 0.250 67 V C 1.692 177.564 176.094 -0.369 0.000 1.058 67 V CA 1.707 63.819 62.300 -0.312 0.000 1.064 67 V CB -0.171 31.439 31.823 -0.355 0.000 0.675 67 V HN 0.250 nan 8.190 nan 0.000 0.461 68 K N -0.141 120.022 120.400 -0.395 0.000 2.097 68 K HA -0.025 4.294 4.320 -0.002 0.000 0.205 68 K C 2.214 178.691 176.600 -0.204 0.000 1.050 68 K CA 1.269 57.366 56.287 -0.317 0.000 0.938 68 K CB -0.317 32.060 32.500 -0.204 0.000 0.718 68 K HN 0.540 nan 8.250 nan 0.000 0.442 69 A N 0.851 123.592 122.820 -0.132 0.000 1.930 69 A HA -0.170 4.149 4.320 -0.002 0.000 0.217 69 A C 1.635 179.154 177.584 -0.108 0.000 1.175 69 A CA 1.405 53.380 52.037 -0.103 0.000 0.627 69 A CB -0.626 18.328 19.000 -0.076 0.000 0.815 69 A HN 0.251 nan 8.150 nan 0.000 0.443 70 H N -0.694 118.235 119.070 -0.234 0.000 2.353 70 H HA -0.080 4.475 4.556 -0.002 0.000 0.300 70 H C 2.619 177.724 175.328 -0.372 0.000 1.090 70 H CA 1.645 57.573 56.048 -0.201 0.000 1.327 70 H CB -0.215 29.421 29.762 -0.210 0.000 1.383 70 H HN 0.504 nan 8.280 nan 0.000 0.508 71 S N -0.336 114.941 115.700 -0.705 0.000 2.370 71 S HA -0.190 4.279 4.470 -0.002 0.000 0.226 71 S C 1.991 176.333 174.600 -0.429 0.000 1.033 71 S CA 1.154 58.647 58.200 -1.179 0.000 1.011 71 S CB 0.007 62.747 63.200 -0.768 0.000 0.852 71 S HN 0.345 nan 8.310 nan 0.000 0.457 72 Q N 0.600 120.252 119.800 -0.248 0.000 2.083 72 Q HA -0.048 4.291 4.340 -0.002 0.000 0.198 72 Q C 2.621 178.552 176.000 -0.114 0.000 0.969 72 Q CA 1.950 57.672 55.803 -0.135 0.000 0.838 72 Q CB -1.423 27.250 28.738 -0.109 0.000 0.900 72 Q HN 0.886 nan 8.270 nan 0.000 0.436 73 T N -2.382 112.087 114.554 -0.142 0.000 2.821 73 T HA -0.153 4.196 4.350 -0.002 0.000 0.267 73 T C 1.507 176.102 174.700 -0.176 0.000 1.046 73 T CA 1.554 63.550 62.100 -0.174 0.000 1.139 73 T CB -0.387 68.329 68.868 -0.254 0.000 0.871 73 T HN 0.295 nan 8.240 nan 0.000 0.454 74 H N 0.522 119.564 119.070 -0.047 0.000 2.428 74 H HA 0.258 4.813 4.556 -0.002 0.000 0.296 74 H C 2.572 177.937 175.328 0.062 0.000 1.062 74 H CA 1.241 57.339 56.048 0.083 0.000 1.350 74 H CB -0.147 29.737 29.762 0.203 0.000 1.403 74 H HN 0.283 nan 8.280 nan 0.000 0.533 75 R N 0.605 121.160 120.500 0.091 0.000 2.083 75 R HA -0.136 4.203 4.340 -0.002 0.000 0.237 75 R C 1.808 178.118 176.300 0.017 0.000 1.137 75 R CA 1.665 57.800 56.100 0.058 0.000 0.951 75 R CB -0.360 29.951 30.300 0.019 0.000 0.851 75 R HN 0.193 nan 8.270 nan 0.000 0.434 76 V N 1.650 121.547 119.914 -0.027 0.000 2.343 76 V HA -0.228 3.891 4.120 -0.002 0.000 0.247 76 V C 1.727 177.769 176.094 -0.087 0.000 1.051 76 V CA 2.049 64.313 62.300 -0.060 0.000 1.036 76 V CB -0.547 31.230 31.823 -0.077 0.000 0.654 76 V HN 0.365 nan 8.190 nan 0.000 0.451 77 D N 0.194 120.547 120.400 -0.077 0.000 2.149 77 D HA -0.161 4.478 4.640 -0.002 0.000 0.198 77 D C 2.126 178.346 176.300 -0.132 0.000 0.990 77 D CA 1.208 55.138 54.000 -0.116 0.000 0.839 77 D CB -0.304 40.491 40.800 -0.009 0.000 0.948 77 D HN 0.344 nan 8.370 nan 0.000 0.460 78 L N 0.502 121.714 121.223 -0.018 0.000 2.012 78 L HA -0.124 4.215 4.340 -0.002 0.000 0.210 78 L C 2.600 179.433 176.870 -0.062 0.000 1.073 78 L CA 1.596 56.444 54.840 0.013 0.000 0.748 78 L CB -0.732 41.396 42.059 0.114 0.000 0.891 78 L HN 0.105 nan 8.230 nan 0.000 0.431 79 G N -1.163 107.595 108.800 -0.069 0.000 2.440 79 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.218 79 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.218 79 G C 1.565 176.351 174.900 -0.190 0.000 1.154 79 G CA 1.329 46.372 45.100 -0.095 0.000 0.767 79 G HN 0.302 nan 8.290 nan 0.000 0.552 80 T N 1.346 115.730 114.554 -0.284 0.000 2.708 80 T HA -0.041 4.307 4.350 -0.002 0.000 0.266 80 T C 2.431 176.695 174.700 -0.727 0.000 1.037 80 T CA 0.999 62.792 62.100 -0.512 0.000 1.146 80 T CB -0.217 68.304 68.868 -0.578 0.000 0.865 80 T HN 0.151 nan 8.240 nan 0.000 0.435 81 L N 0.612 121.475 121.223 -0.599 0.000 2.141 81 L HA -0.012 4.327 4.340 -0.002 0.000 0.209 81 L C 2.754 179.505 176.870 -0.198 0.000 1.094 81 L CA 1.089 55.609 54.840 -0.533 0.000 0.763 81 L CB -0.462 41.017 42.059 -0.967 0.000 0.908 81 L HN 0.175 nan 8.230 nan 0.000 0.437 82 R N 0.446 120.844 120.500 -0.169 0.000 2.120 82 R HA -0.128 4.211 4.340 -0.002 0.000 0.234 82 R C 2.198 178.491 176.300 -0.012 0.000 1.123 82 R CA 1.478 57.542 56.100 -0.060 0.000 0.975 82 R CB -0.456 29.806 30.300 -0.064 0.000 0.866 82 R HN 0.315 nan 8.270 nan 0.000 0.446 83 G N -0.322 108.429 108.800 -0.081 0.000 2.402 83 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.216 83 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.216 83 G C 0.872 175.811 174.900 0.066 0.000 1.162 83 G CA 0.391 45.473 45.100 -0.030 0.000 0.777 83 G HN 0.279 nan 8.290 nan 0.000 0.539 84 Y N -0.308 119.919 120.300 -0.123 0.000 2.274 84 Y HA 0.014 4.563 4.550 -0.002 0.000 0.290 84 Y C 1.891 177.612 175.900 -0.298 0.000 1.145 84 Y CA 0.022 57.972 58.100 -0.250 0.000 1.203 84 Y CB -0.545 37.684 38.460 -0.384 0.000 0.984 84 Y HN 0.315 nan 8.280 nan 0.000 0.533 85 Y N -0.590 119.789 120.300 0.133 0.000 2.507 85 Y HA 0.159 4.707 4.550 -0.002 0.000 0.254 85 Y C 0.872 176.815 175.900 0.071 0.000 1.171 85 Y CA -0.447 57.720 58.100 0.111 0.000 1.238 85 Y CB -0.287 38.266 38.460 0.155 0.000 1.148 85 Y HN 0.030 nan 8.280 nan 0.000 0.525 86 N N 1.595 120.385 118.700 0.150 0.000 2.725 86 N HA -0.240 4.499 4.740 -0.002 0.000 0.251 86 N C -0.824 174.747 175.510 0.103 0.000 1.031 86 N CA 0.583 53.692 53.050 0.099 0.000 0.720 86 N CB -0.802 37.732 38.487 0.078 0.000 0.930 86 N HN 0.491 nan 8.380 nan 0.000 0.543 87 Q N -0.328 119.533 119.800 0.101 0.000 2.227 87 Q HA 0.527 4.866 4.340 -0.002 0.000 0.245 87 Q C 0.636 176.679 176.000 0.072 0.000 0.926 87 Q CA -0.324 55.529 55.803 0.083 0.000 0.895 87 Q CB 1.213 29.963 28.738 0.021 0.000 1.230 87 Q HN 0.509 nan 8.270 nan 0.000 0.450 88 S N 0.234 115.992 115.700 0.097 0.000 2.666 88 S HA 0.192 4.661 4.470 -0.002 0.000 0.279 88 S C 0.251 174.915 174.600 0.106 0.000 1.149 88 S CA -0.637 57.614 58.200 0.084 0.000 1.020 88 S CB 0.661 63.907 63.200 0.076 0.000 1.127 88 S HN 0.636 nan 8.310 nan 0.000 0.537 89 E N -0.051 120.199 120.200 0.083 0.000 2.437 89 E HA 0.316 4.665 4.350 -0.002 0.000 0.189 89 E C 1.475 178.122 176.600 0.079 0.000 1.054 89 E CA 0.242 56.695 56.400 0.087 0.000 0.874 89 E CB -0.102 29.634 29.700 0.059 0.000 1.011 89 E HN 0.667 nan 8.360 nan 0.000 0.474 90 A N 0.980 123.846 122.820 0.077 0.000 2.014 90 A HA 0.133 4.452 4.320 -0.002 0.000 0.218 90 A C 1.325 178.927 177.584 0.030 0.000 1.163 90 A CA 1.061 53.127 52.037 0.048 0.000 0.652 90 A CB 0.031 19.056 19.000 0.041 0.000 0.808 90 A HN 0.266 nan 8.150 nan 0.000 0.449 91 G N -1.447 107.378 108.800 0.042 0.000 2.498 91 G HA2 0.459 4.418 3.960 -0.002 0.000 0.312 91 G HA3 0.459 4.418 3.960 -0.002 0.000 0.312 91 G C -0.524 174.308 174.900 -0.113 0.000 1.230 91 G CA 0.214 45.277 45.100 -0.062 0.000 0.968 91 G HN 0.220 nan 8.290 nan 0.000 0.481 92 S N -0.398 115.179 115.700 -0.205 0.000 2.586 92 S HA 0.551 5.020 4.470 -0.002 0.000 0.274 92 S C -0.423 173.912 174.600 -0.441 0.000 1.281 92 S CA -0.611 57.492 58.200 -0.162 0.000 1.035 92 S CB 0.322 63.464 63.200 -0.096 0.000 0.962 92 S HN 0.543 nan 8.310 nan 0.000 0.512 93 H N 1.237 120.316 119.070 0.016 0.000 2.894 93 H HA 0.469 5.024 4.556 -0.002 0.000 0.368 93 H C -0.793 174.552 175.328 0.029 0.000 1.181 93 H CA -0.609 55.426 56.048 -0.022 0.000 1.146 93 H CB 1.946 31.742 29.762 0.058 0.000 1.839 93 H HN 0.549 nan 8.280 nan 0.000 0.557 94 T N 1.980 116.590 114.554 0.095 0.000 2.848 94 T HA 0.365 4.714 4.350 -0.002 0.000 0.285 94 T C -0.048 174.775 174.700 0.205 0.000 0.995 94 T CA -0.801 61.364 62.100 0.107 0.000 0.970 94 T CB 1.429 70.306 68.868 0.014 0.000 0.976 94 T HN 0.450 nan 8.240 nan 0.000 0.441 95 V N 1.639 121.692 119.914 0.231 0.000 2.581 95 V HA 0.769 4.888 4.120 -0.002 0.000 0.303 95 V C -0.831 175.283 176.094 0.033 0.000 1.041 95 V CA -0.852 61.558 62.300 0.184 0.000 0.907 95 V CB 1.645 33.621 31.823 0.256 0.000 0.994 95 V HN 0.873 nan 8.190 nan 0.000 0.442 96 Q N 2.738 122.470 119.800 -0.114 0.000 2.347 96 Q HA 0.646 4.985 4.340 -0.002 0.000 0.271 96 Q C -1.021 174.870 176.000 -0.181 0.000 1.064 96 Q CA -0.675 55.088 55.803 -0.067 0.000 0.800 96 Q CB 3.342 32.092 28.738 0.019 0.000 1.304 96 Q HN 0.858 nan 8.270 nan 0.000 0.438 97 R N 2.829 123.345 120.500 0.028 0.000 2.686 97 R HA 0.696 5.035 4.340 -0.002 0.000 0.283 97 R C -1.542 174.919 176.300 0.268 0.000 0.978 97 R CA -0.488 55.712 56.100 0.168 0.000 0.897 97 R CB 1.463 32.000 30.300 0.395 0.000 1.192 97 R HN 0.783 nan 8.270 nan 0.000 0.457 98 M N 2.624 122.331 119.600 0.178 0.000 2.378 98 M HA 0.523 5.002 4.480 -0.002 0.000 0.289 98 M C -1.794 174.627 176.300 0.201 0.000 1.136 98 M CA -0.958 54.349 55.300 0.011 0.000 0.917 98 M CB 2.223 34.729 32.600 -0.157 0.000 1.669 98 M HN 0.599 nan 8.290 nan 0.000 0.461 99 Y N -0.268 120.164 120.300 0.220 0.000 2.638 99 Y HA 1.010 5.559 4.550 -0.002 0.000 0.335 99 Y C -0.482 175.622 175.900 0.341 0.000 1.155 99 Y CA -0.376 57.943 58.100 0.365 0.000 1.046 99 Y CB 1.152 39.895 38.460 0.471 0.000 1.303 99 Y HN 1.216 nan 8.280 nan 0.000 0.460 100 G N -0.693 108.342 108.800 0.392 0.000 2.333 100 G HA2 0.475 4.434 3.960 -0.002 0.000 0.288 100 G HA3 0.475 4.434 3.960 -0.002 0.000 0.288 100 G C -1.661 172.931 174.900 -0.512 0.000 1.286 100 G CA -0.408 44.785 45.100 0.155 0.000 0.865 100 G HN 1.703 nan 8.290 nan 0.000 0.506 101 c N -0.948 117.504 118.600 -0.246 0.000 2.994 101 c HA 0.883 5.452 4.570 -0.002 0.000 0.305 101 c C -1.407 172.682 174.090 -0.003 0.000 1.251 101 c CA -1.221 54.993 56.329 -0.192 0.000 1.478 101 c CB 1.616 44.176 42.510 0.082 0.000 1.922 101 c HN 0.740 nan 8.230 nan 0.000 0.472 102 D N 1.065 121.453 120.400 -0.019 0.000 2.248 102 D HA 0.698 5.337 4.640 -0.002 0.000 0.246 102 D C -0.094 176.178 176.300 -0.047 0.000 1.027 102 D CA -0.101 53.923 54.000 0.040 0.000 0.853 102 D CB 2.147 42.984 40.800 0.060 0.000 1.243 102 D HN 0.923 nan 8.370 nan 0.000 0.462 103 V N -1.485 118.448 119.914 0.033 0.000 2.960 103 V HA 0.979 5.098 4.120 -0.002 0.000 0.315 103 V C 0.546 176.691 176.094 0.085 0.000 1.087 103 V CA -0.791 61.550 62.300 0.068 0.000 0.982 103 V CB 1.544 33.447 31.823 0.133 0.000 1.039 103 V HN 0.496 nan 8.190 nan 0.000 0.437 104 G N 0.598 109.463 108.800 0.109 0.000 2.510 104 G HA2 0.409 4.368 3.960 -0.002 0.000 0.280 104 G HA3 0.409 4.368 3.960 -0.002 0.000 0.280 104 G C 0.751 175.760 174.900 0.182 0.000 1.386 104 G CA 0.097 45.251 45.100 0.091 0.000 1.047 104 G HN 0.970 nan 8.290 nan 0.000 0.527 105 S N 0.287 116.054 115.700 0.112 0.000 2.465 105 S HA -0.111 4.358 4.470 -0.002 0.000 0.241 105 S C 1.441 176.112 174.600 0.118 0.000 1.000 105 S CA 1.617 59.893 58.200 0.128 0.000 0.964 105 S CB -0.152 63.069 63.200 0.036 0.000 0.763 105 S HN 0.734 nan 8.310 nan 0.000 0.512 106 D N -1.771 118.695 120.400 0.111 0.000 2.395 106 D HA 0.011 4.650 4.640 -0.002 0.000 0.213 106 D C -0.225 176.157 176.300 0.137 0.000 1.110 106 D CA -0.317 53.686 54.000 0.005 0.000 0.835 106 D CB -0.432 40.371 40.800 0.006 0.000 0.965 106 D HN 0.316 nan 8.370 nan 0.000 0.505 107 W N 1.369 122.705 121.300 0.061 0.000 3.456 107 W HA -0.237 4.421 4.660 -0.002 0.000 0.314 107 W C -0.471 176.087 176.519 0.066 0.000 1.192 107 W CA -0.650 56.738 57.345 0.072 0.000 0.654 107 W CB -2.693 26.797 29.460 0.050 0.000 2.251 107 W HN 0.112 nan 8.180 nan 0.000 1.360 108 R N 0.393 121.048 120.500 0.259 0.000 2.368 108 R HA 0.422 4.761 4.340 -0.002 0.000 0.302 108 R C 0.283 176.706 176.300 0.204 0.000 1.002 108 R CA -1.255 54.967 56.100 0.203 0.000 0.929 108 R CB 0.690 31.076 30.300 0.145 0.000 1.073 108 R HN -0.144 nan 8.270 nan 0.000 0.464 109 F N 2.829 122.815 119.950 0.061 0.000 2.500 109 F HA -0.227 4.300 4.527 -0.001 0.000 0.409 109 F C 0.356 176.182 175.800 0.044 0.000 0.982 109 F CA 0.449 58.472 58.000 0.039 0.000 1.163 109 F CB 0.430 39.438 39.000 0.014 0.000 0.942 109 F HN 0.425 nan 8.300 nan 0.000 0.535 110 L N 5.475 126.360 121.223 -0.563 0.000 2.276 110 L HA 0.298 4.637 4.340 -0.002 0.000 0.194 110 L C 0.415 176.787 176.870 -0.829 0.000 1.099 110 L CA 1.140 55.708 54.840 -0.452 0.000 0.800 110 L CB -0.676 41.246 42.059 -0.228 0.000 0.994 110 L HN 0.776 nan 8.230 nan 0.000 0.475 111 R N -2.184 117.701 120.500 -1.024 0.000 2.733 111 R HA 0.685 5.024 4.340 -0.002 0.000 0.272 111 R C -0.630 175.379 176.300 -0.484 0.000 1.029 111 R CA -0.492 55.170 56.100 -0.729 0.000 0.888 111 R CB 0.662 30.860 30.300 -0.170 0.000 1.251 111 R HN 0.024 nan 8.270 nan 0.000 0.464 112 G N -0.072 108.714 108.800 -0.024 0.000 2.569 112 G HA2 0.725 4.684 3.960 -0.002 0.000 0.300 112 G HA3 0.725 4.684 3.960 -0.002 0.000 0.300 112 G C -1.688 173.216 174.900 0.006 0.000 1.269 112 G CA -0.996 44.079 45.100 -0.042 0.000 0.959 112 G HN 0.598 nan 8.290 nan 0.000 0.478 113 Y N -1.051 119.397 120.300 0.248 0.000 2.544 113 Y HA 0.758 5.308 4.550 -0.001 0.000 0.342 113 Y C -0.925 175.206 175.900 0.384 0.000 1.062 113 Y CA -1.537 56.713 58.100 0.250 0.000 1.023 113 Y CB 1.945 40.514 38.460 0.181 0.000 1.308 113 Y HN 0.720 nan 8.280 nan 0.000 0.457 114 H N 2.128 121.466 119.070 0.447 0.000 3.149 114 H HA 0.450 5.005 4.556 -0.002 0.000 0.334 114 H C -2.031 173.608 175.328 0.517 0.000 1.000 114 H CA -0.452 55.892 56.048 0.494 0.000 1.415 114 H CB 1.765 31.760 29.762 0.387 0.000 1.819 114 H HN 1.029 nan 8.280 nan 0.000 0.486 115 Q N 3.698 123.618 119.800 0.199 0.000 2.389 115 Q HA 0.335 4.674 4.340 -0.002 0.000 0.277 115 Q C -1.762 174.429 176.000 0.319 0.000 1.082 115 Q CA -0.976 55.023 55.803 0.326 0.000 0.810 115 Q CB 3.450 32.352 28.738 0.273 0.000 1.374 115 Q HN 0.502 nan 8.270 nan 0.000 0.422 116 Y N 0.300 120.791 120.300 0.318 0.000 2.477 116 Y HA 0.763 5.312 4.550 -0.002 0.000 0.347 116 Y C -1.513 174.598 175.900 0.351 0.000 0.981 116 Y CA -0.648 57.663 58.100 0.352 0.000 1.033 116 Y CB 1.903 40.640 38.460 0.462 0.000 1.245 116 Y HN 0.736 nan 8.280 nan 0.000 0.455 117 A N 4.208 127.221 122.820 0.322 0.000 2.435 117 A HA 0.663 4.982 4.320 -0.002 0.000 0.304 117 A C -2.564 175.228 177.584 0.346 0.000 1.064 117 A CA -0.576 51.669 52.037 0.347 0.000 0.727 117 A CB 1.164 20.281 19.000 0.196 0.000 1.284 117 A HN 0.656 nan 8.150 nan 0.000 0.415 118 Y N 1.235 121.657 120.300 0.204 0.000 2.391 118 Y HA 0.436 4.985 4.550 -0.002 0.000 0.341 118 Y C -0.241 175.692 175.900 0.055 0.000 0.965 118 Y CA -1.109 57.045 58.100 0.089 0.000 1.067 118 Y CB 1.245 39.706 38.460 0.001 0.000 1.199 118 Y HN 0.887 nan 8.280 nan 0.000 0.450 119 D N 4.480 124.668 120.400 -0.352 0.000 2.701 119 D HA -0.185 4.454 4.640 -0.002 0.000 0.235 119 D C 1.140 177.366 176.300 -0.122 0.000 1.155 119 D CA 1.962 55.768 54.000 -0.324 0.000 0.649 119 D CB -1.124 39.370 40.800 -0.510 0.000 1.050 119 D HN 1.272 nan 8.370 nan 0.000 0.425 120 G N -0.525 108.256 108.800 -0.032 0.000 2.148 120 G HA2 -0.362 3.597 3.960 -0.002 0.000 0.254 120 G HA3 -0.362 3.597 3.960 -0.002 0.000 0.254 120 G C 0.275 175.200 174.900 0.041 0.000 0.981 120 G CA 0.799 45.902 45.100 0.006 0.000 0.670 120 G HN 0.627 nan 8.290 nan 0.000 0.528 121 K N 0.217 120.664 120.400 0.080 0.000 2.375 121 K HA 0.459 4.778 4.320 -0.002 0.000 0.249 121 K C -0.769 175.948 176.600 0.195 0.000 0.942 121 K CA -0.994 55.360 56.287 0.112 0.000 0.806 121 K CB 1.093 33.653 32.500 0.098 0.000 1.227 121 K HN -0.021 nan 8.250 nan 0.000 0.430 122 D N 2.195 122.707 120.400 0.186 0.000 2.525 122 D HA -0.064 4.575 4.640 -0.002 0.000 0.235 122 D C -0.067 176.426 176.300 0.322 0.000 1.137 122 D CA 0.701 54.844 54.000 0.240 0.000 0.868 122 D CB 0.477 41.383 40.800 0.176 0.000 1.180 122 D HN 0.468 nan 8.370 nan 0.000 0.465 123 Y N 2.319 122.769 120.300 0.251 0.000 2.808 123 Y HA 0.401 4.950 4.550 -0.002 0.000 0.244 123 Y C 0.062 176.051 175.900 0.149 0.000 1.033 123 Y CA 0.020 58.259 58.100 0.232 0.000 1.415 123 Y CB 0.592 39.256 38.460 0.340 0.000 1.420 123 Y HN 0.415 nan 8.280 nan 0.000 0.484 124 I N 0.795 121.508 120.570 0.239 0.000 2.802 124 I HA 0.680 4.849 4.170 -0.002 0.000 0.298 124 I C -1.791 174.596 176.117 0.450 0.000 1.176 124 I CA -1.026 60.355 61.300 0.134 0.000 1.025 124 I CB 2.100 39.991 38.000 -0.181 0.000 1.243 124 I HN 0.227 nan 8.210 nan 0.000 0.424 125 A N 5.883 129.016 122.820 0.523 0.000 2.549 125 A HA 0.649 4.968 4.320 -0.002 0.000 0.297 125 A C -1.750 176.187 177.584 0.588 0.000 1.061 125 A CA -0.543 51.844 52.037 0.582 0.000 0.690 125 A CB 1.591 20.812 19.000 0.368 0.000 1.287 125 A HN 0.568 nan 8.150 nan 0.000 0.402 126 L N 1.750 123.224 121.223 0.418 0.000 2.455 126 L HA 0.218 4.557 4.340 -0.002 0.000 0.272 126 L C 0.720 177.602 176.870 0.019 0.000 1.174 126 L CA 0.655 55.437 54.840 -0.096 0.000 0.869 126 L CB 0.012 41.981 42.059 -0.150 0.000 1.130 126 L HN 0.715 nan 8.230 nan 0.000 0.474 127 K N 3.156 123.511 120.400 -0.075 0.000 2.187 127 K HA -0.007 4.312 4.320 -0.002 0.000 0.247 127 K C 1.032 177.639 176.600 0.012 0.000 1.019 127 K CA -0.189 56.097 56.287 -0.001 0.000 0.893 127 K CB 0.470 32.961 32.500 -0.015 0.000 1.025 127 K HN 0.672 nan 8.250 nan 0.000 0.500 128 E N 1.555 121.783 120.200 0.045 0.000 2.160 128 E HA -0.239 4.110 4.350 -0.002 0.000 0.195 128 E C 0.858 177.493 176.600 0.057 0.000 0.991 128 E CA 1.869 58.309 56.400 0.066 0.000 0.810 128 E CB 0.078 29.814 29.700 0.059 0.000 0.742 128 E HN 0.607 nan 8.360 nan 0.000 0.466 129 D N 0.396 120.811 120.400 0.025 0.000 2.363 129 D HA -0.159 4.480 4.640 -0.002 0.000 0.220 129 D C 1.312 177.607 176.300 -0.007 0.000 0.994 129 D CA 0.485 54.497 54.000 0.019 0.000 0.890 129 D CB -0.472 40.331 40.800 0.005 0.000 0.906 129 D HN 0.438 nan 8.370 nan 0.000 0.530 130 L N -1.706 119.489 121.223 -0.047 0.000 4.429 130 L HA -0.291 4.048 4.340 -0.002 0.000 0.422 130 L C 0.932 177.699 176.870 -0.172 0.000 1.149 130 L CA 0.721 55.494 54.840 -0.111 0.000 0.972 130 L CB -1.867 40.171 42.059 -0.034 0.000 2.059 130 L HN 0.176 nan 8.230 nan 0.000 0.870 131 R N -0.590 119.810 120.500 -0.166 0.000 2.509 131 R HA 0.274 4.613 4.340 -0.002 0.000 0.297 131 R C 0.527 176.720 176.300 -0.178 0.000 0.951 131 R CA 0.752 56.770 56.100 -0.137 0.000 1.103 131 R CB 1.110 31.378 30.300 -0.053 0.000 1.283 131 R HN 0.506 nan 8.270 nan 0.000 0.534 132 S N -1.216 114.301 115.700 -0.304 0.000 2.615 132 S HA 0.530 4.999 4.470 -0.002 0.000 0.269 132 S C -1.654 172.705 174.600 -0.401 0.000 1.161 132 S CA -1.063 56.995 58.200 -0.236 0.000 0.817 132 S CB 1.236 64.414 63.200 -0.037 0.000 1.131 132 S HN 0.196 nan 8.310 nan 0.000 0.467 133 W N 0.329 121.677 121.300 0.079 0.000 2.761 133 W HA 0.634 5.292 4.660 -0.002 0.000 0.340 133 W C -0.473 176.077 176.519 0.051 0.000 1.072 133 W CA -0.516 56.882 57.345 0.088 0.000 1.215 133 W CB 2.205 31.712 29.460 0.079 0.000 1.420 133 W HN 0.610 nan 8.180 nan 0.000 0.519 134 T N 2.640 117.380 114.554 0.311 0.000 2.770 134 T HA 0.620 4.969 4.350 -0.002 0.000 0.297 134 T C -0.296 174.484 174.700 0.133 0.000 0.997 134 T CA -0.385 61.823 62.100 0.180 0.000 0.949 134 T CB 0.508 69.463 68.868 0.146 0.000 0.941 134 T HN 0.467 nan 8.240 nan 0.000 0.457 135 A N 2.213 125.046 122.820 0.022 0.000 2.304 135 A HA 0.762 5.081 4.320 -0.002 0.000 0.323 135 A C 1.200 178.726 177.584 -0.097 0.000 1.195 135 A CA -0.683 51.278 52.037 -0.126 0.000 0.826 135 A CB 0.723 19.577 19.000 -0.244 0.000 1.184 135 A HN 0.910 nan 8.150 nan 0.000 0.496 136 A N 1.941 124.697 122.820 -0.106 0.000 2.123 136 A HA 0.374 4.693 4.320 -0.002 0.000 0.214 136 A C 0.579 178.154 177.584 -0.016 0.000 1.152 136 A CA 1.532 53.559 52.037 -0.017 0.000 0.728 136 A CB -0.300 18.730 19.000 0.050 0.000 0.814 136 A HN 0.964 nan 8.150 nan 0.000 0.464 137 D N -4.317 116.038 120.400 -0.074 0.000 2.692 137 D HA 0.255 4.894 4.640 -0.002 0.000 0.303 137 D C 0.500 176.726 176.300 -0.124 0.000 1.278 137 D CA -0.649 53.331 54.000 -0.034 0.000 0.852 137 D CB -0.203 40.651 40.800 0.090 0.000 1.375 137 D HN -0.179 nan 8.370 nan 0.000 0.453 138 M N 0.092 119.630 119.600 -0.104 0.000 2.175 138 M HA 0.055 4.534 4.480 -0.002 0.000 0.264 138 M C 2.033 178.152 176.300 -0.301 0.000 1.063 138 M CA 1.867 57.063 55.300 -0.174 0.000 1.119 138 M CB -1.427 31.098 32.600 -0.125 0.000 1.377 138 M HN 0.683 nan 8.290 nan 0.000 0.415 139 A N 0.366 122.988 122.820 -0.330 0.000 1.933 139 A HA 0.039 4.358 4.320 -0.002 0.000 0.218 139 A C 2.393 179.676 177.584 -0.501 0.000 1.175 139 A CA 1.909 53.646 52.037 -0.500 0.000 0.628 139 A CB -0.755 17.851 19.000 -0.658 0.000 0.814 139 A HN 0.484 nan 8.150 nan 0.000 0.444 140 A N -1.276 121.208 122.820 -0.560 0.000 2.066 140 A HA -0.082 4.237 4.320 -0.002 0.000 0.218 140 A C 2.028 179.189 177.584 -0.706 0.000 1.157 140 A CA 1.208 52.669 52.037 -0.959 0.000 0.670 140 A CB -0.332 17.965 19.000 -1.173 0.000 0.804 140 A HN 0.502 nan 8.150 nan 0.000 0.453 141 Q N -0.257 119.205 119.800 -0.563 0.000 2.124 141 Q HA -0.137 4.202 4.340 -0.002 0.000 0.202 141 Q C 2.101 177.495 176.000 -1.011 0.000 0.977 141 Q CA 2.014 57.424 55.803 -0.654 0.000 0.850 141 Q CB -0.911 27.564 28.738 -0.437 0.000 0.901 141 Q HN 0.670 nan 8.270 nan 0.000 0.429 142 T N 0.866 114.961 114.554 -0.766 0.000 2.684 142 T HA -0.135 4.213 4.350 -0.002 0.000 0.267 142 T C 1.944 176.291 174.700 -0.588 0.000 1.036 142 T CA 1.926 63.634 62.100 -0.653 0.000 1.148 142 T CB -0.418 67.995 68.868 -0.758 0.000 0.863 142 T HN 0.335 nan 8.240 nan 0.000 0.436 143 T N 1.558 115.737 114.554 -0.625 0.000 2.720 143 T HA -0.109 4.240 4.350 -0.002 0.000 0.268 143 T C 1.956 176.123 174.700 -0.890 0.000 1.037 143 T CA 1.399 63.040 62.100 -0.765 0.000 1.144 143 T CB -0.219 68.147 68.868 -0.837 0.000 0.864 143 T HN 0.434 nan 8.240 nan 0.000 0.444 144 K N 0.246 120.172 120.400 -0.789 0.000 2.063 144 K HA -0.192 4.126 4.320 -0.002 0.000 0.208 144 K C 2.046 178.448 176.600 -0.330 0.000 1.048 144 K CA 1.691 57.615 56.287 -0.606 0.000 0.928 144 K CB -0.196 32.045 32.500 -0.431 0.000 0.713 144 K HN 0.606 nan 8.250 nan 0.000 0.442 145 H N -0.340 118.587 119.070 -0.239 0.000 2.389 145 H HA -0.025 4.530 4.556 -0.002 0.000 0.299 145 H C 1.945 177.200 175.328 -0.121 0.000 1.081 145 H CA 1.248 57.208 56.048 -0.146 0.000 1.345 145 H CB 0.199 29.876 29.762 -0.141 0.000 1.393 145 H HN 0.171 nan 8.280 nan 0.000 0.520 146 K N 0.053 120.424 120.400 -0.049 0.000 2.097 146 K HA -0.150 4.169 4.320 -0.002 0.000 0.205 146 K C 1.528 178.199 176.600 0.118 0.000 1.050 146 K CA 1.030 57.319 56.287 0.003 0.000 0.938 146 K CB 0.041 32.523 32.500 -0.030 0.000 0.718 146 K HN 0.325 nan 8.250 nan 0.000 0.442 147 W N 1.811 122.960 121.300 -0.252 0.000 2.476 147 W HA 0.003 4.662 4.660 -0.002 0.000 0.281 147 W C 1.665 178.093 176.519 -0.152 0.000 1.230 147 W CA 0.350 57.524 57.345 -0.284 0.000 1.287 147 W CB -0.477 28.613 29.460 -0.617 0.000 1.108 147 W HN 0.175 nan 8.180 nan 0.000 0.567 148 E N 0.015 120.270 120.200 0.092 0.000 2.072 148 E HA -0.127 4.222 4.350 -0.002 0.000 0.191 148 E C 2.320 178.823 176.600 -0.161 0.000 0.985 148 E CA 1.454 57.892 56.400 0.064 0.000 0.801 148 E CB -0.402 29.357 29.700 0.099 0.000 0.750 148 E HN 0.089 nan 8.360 nan 0.000 0.452 149 A N 1.068 123.821 122.820 -0.112 0.000 2.019 149 A HA -0.026 4.293 4.320 -0.002 0.000 0.219 149 A C 2.174 179.613 177.584 -0.242 0.000 1.164 149 A CA 1.475 53.406 52.037 -0.178 0.000 0.644 149 A CB -0.260 18.705 19.000 -0.058 0.000 0.805 149 A HN 0.258 nan 8.150 nan 0.000 0.449 150 A N -2.053 120.687 122.820 -0.133 0.000 2.275 150 A HA 0.278 4.597 4.320 -0.002 0.000 0.212 150 A C 0.575 178.168 177.584 0.014 0.000 1.201 150 A CA 0.334 52.347 52.037 -0.039 0.000 0.843 150 A CB -0.481 18.512 19.000 -0.011 0.000 0.873 150 A HN 0.604 nan 8.150 nan 0.000 0.492 151 H N -1.667 117.438 119.070 0.057 0.000 2.770 151 H HA -0.139 4.416 4.556 -0.002 0.000 0.309 151 H C 1.146 176.493 175.328 0.031 0.000 1.206 151 H CA 0.605 56.687 56.048 0.057 0.000 1.147 151 H CB -2.082 27.695 29.762 0.023 0.000 1.422 151 H HN 0.299 nan 8.280 nan 0.000 0.420 152 V N -0.068 119.899 119.914 0.088 0.000 2.427 152 V HA -0.253 3.866 4.120 -0.002 0.000 0.248 152 V C 2.645 178.799 176.094 0.099 0.000 1.051 152 V CA 2.112 64.404 62.300 -0.014 0.000 1.048 152 V CB -0.568 31.108 31.823 -0.245 0.000 0.666 152 V HN 0.700 nan 8.190 nan 0.000 0.456 153 A N -0.021 122.955 122.820 0.261 0.000 1.902 153 A HA -0.240 4.079 4.320 -0.002 0.000 0.217 153 A C 2.106 179.677 177.584 -0.022 0.000 1.181 153 A CA 1.911 53.965 52.037 0.029 0.000 0.623 153 A CB -0.492 18.434 19.000 -0.124 0.000 0.818 153 A HN 0.561 nan 8.150 nan 0.000 0.443 154 E N -0.004 120.218 120.200 0.037 0.000 2.118 154 E HA -0.228 4.121 4.350 -0.002 0.000 0.195 154 E C 2.234 178.824 176.600 -0.016 0.000 0.992 154 E CA 1.772 58.179 56.400 0.012 0.000 0.804 154 E CB -0.221 29.505 29.700 0.043 0.000 0.741 154 E HN 0.774 nan 8.360 nan 0.000 0.458 155 Q N -0.462 119.325 119.800 -0.022 0.000 2.049 155 Q HA -0.094 4.245 4.340 -0.002 0.000 0.198 155 Q C 1.948 177.915 176.000 -0.055 0.000 0.971 155 Q CA 0.655 56.428 55.803 -0.049 0.000 0.833 155 Q CB -0.032 28.655 28.738 -0.086 0.000 0.896 155 Q HN 0.177 nan 8.270 nan 0.000 0.434 156 L N 0.947 122.115 121.223 -0.091 0.000 2.046 156 L HA -0.176 4.163 4.340 -0.002 0.000 0.208 156 L C 2.377 179.239 176.870 -0.013 0.000 1.077 156 L CA 1.716 56.505 54.840 -0.086 0.000 0.747 156 L CB -0.887 41.068 42.059 -0.175 0.000 0.896 156 L HN 0.178 nan 8.230 nan 0.000 0.432 157 R N -0.532 119.938 120.500 -0.050 0.000 2.091 157 R HA -0.210 4.128 4.340 -0.002 0.000 0.238 157 R C 2.169 178.426 176.300 -0.071 0.000 1.136 157 R CA 1.613 57.678 56.100 -0.059 0.000 0.959 157 R CB -0.205 30.052 30.300 -0.071 0.000 0.856 157 R HN 0.351 nan 8.270 nan 0.000 0.437 158 A N 0.166 122.960 122.820 -0.044 0.000 1.883 158 A HA -0.245 4.074 4.320 -0.002 0.000 0.217 158 A C 2.039 179.614 177.584 -0.015 0.000 1.186 158 A CA 1.540 53.552 52.037 -0.040 0.000 0.624 158 A CB -0.971 18.018 19.000 -0.017 0.000 0.822 158 A HN 0.652 nan 8.150 nan 0.000 0.444 159 Y N 0.470 120.726 120.300 -0.073 0.000 2.114 159 Y HA -0.160 4.389 4.550 -0.002 0.000 0.284 159 Y C 1.953 177.844 175.900 -0.014 0.000 1.143 159 Y CA 2.006 60.081 58.100 -0.041 0.000 1.135 159 Y CB -0.371 38.047 38.460 -0.070 0.000 0.980 159 Y HN 0.202 nan 8.280 nan 0.000 0.499 160 L N -0.056 121.085 121.223 -0.136 0.000 2.093 160 L HA -0.157 4.182 4.340 -0.002 0.000 0.208 160 L C 2.129 178.856 176.870 -0.238 0.000 1.085 160 L CA 1.649 56.391 54.840 -0.164 0.000 0.755 160 L CB -0.431 41.658 42.059 0.051 0.000 0.904 160 L HN 0.271 nan 8.230 nan 0.000 0.435 161 E N -0.673 119.301 120.200 -0.376 0.000 2.385 161 E HA 0.009 4.357 4.350 -0.002 0.000 0.194 161 E C 1.641 177.991 176.600 -0.417 0.000 1.013 161 E CA 0.505 56.479 56.400 -0.710 0.000 0.866 161 E CB 0.304 29.589 29.700 -0.691 0.000 0.832 161 E HN 0.528 nan 8.360 nan 0.000 0.500 162 G N 0.421 109.066 108.800 -0.258 0.000 2.463 162 G HA2 -0.078 3.880 3.960 -0.002 0.000 0.211 162 G HA3 -0.078 3.880 3.960 -0.002 0.000 0.211 162 G C 1.376 176.213 174.900 -0.105 0.000 1.881 162 G CA 0.312 45.322 45.100 -0.150 0.000 0.722 162 G HN 0.028 nan 8.290 nan 0.000 0.709 163 T N 0.660 115.167 114.554 -0.077 0.000 2.699 163 T HA -0.255 4.094 4.350 -0.002 0.000 0.268 163 T C 2.292 177.001 174.700 0.015 0.000 1.036 163 T CA 1.648 63.781 62.100 0.055 0.000 1.147 163 T CB -0.686 68.260 68.868 0.130 0.000 0.862 163 T HN 0.373 nan 8.240 nan 0.000 0.446 164 c N 1.223 119.587 118.600 -0.394 0.000 2.429 164 c HA -0.035 4.534 4.570 -0.002 0.000 0.277 164 c C 2.781 176.874 174.090 0.005 0.000 1.262 164 c CA 0.558 56.734 56.329 -0.256 0.000 1.733 164 c CB -1.259 40.974 42.510 -0.462 0.000 2.010 164 c HN 0.409 nan 8.230 nan 0.000 0.483 165 V N 0.835 120.734 119.914 -0.025 0.000 2.358 165 V HA -0.183 3.936 4.120 -0.002 0.000 0.246 165 V C 2.418 178.495 176.094 -0.029 0.000 1.047 165 V CA 2.349 64.660 62.300 0.018 0.000 1.035 165 V CB -0.846 31.008 31.823 0.052 0.000 0.658 165 V HN 0.599 nan 8.190 nan 0.000 0.452 166 E N -1.007 119.170 120.200 -0.038 0.000 2.077 166 E HA -0.241 4.108 4.350 -0.002 0.000 0.193 166 E C 2.048 178.468 176.600 -0.300 0.000 0.989 166 E CA 1.742 58.057 56.400 -0.142 0.000 0.800 166 E CB -0.208 29.408 29.700 -0.141 0.000 0.746 166 E HN 0.718 nan 8.360 nan 0.000 0.452 167 W N 0.599 121.765 121.300 -0.223 0.000 2.418 167 W HA -0.052 4.607 4.660 -0.002 0.000 0.292 167 W C 2.118 178.217 176.519 -0.699 0.000 1.213 167 W CA 0.109 57.176 57.345 -0.463 0.000 1.283 167 W CB -0.516 28.755 29.460 -0.315 0.000 1.119 167 W HN 0.108 nan 8.180 nan 0.000 0.542 168 L N 1.289 122.419 121.223 -0.154 0.000 2.013 168 L HA -0.197 4.142 4.340 -0.002 0.000 0.212 168 L C 2.278 178.929 176.870 -0.365 0.000 1.073 168 L CA 1.963 56.702 54.840 -0.168 0.000 0.753 168 L CB -0.806 41.209 42.059 -0.074 0.000 0.890 168 L HN -0.046 nan 8.230 nan 0.000 0.432 169 R N -0.921 119.363 120.500 -0.359 0.000 2.096 169 R HA -0.155 4.184 4.340 -0.002 0.000 0.235 169 R C 2.449 178.543 176.300 -0.344 0.000 1.127 169 R CA 1.440 57.292 56.100 -0.413 0.000 0.968 169 R CB -0.491 29.728 30.300 -0.136 0.000 0.861 169 R HN 0.416 nan 8.270 nan 0.000 0.440 170 R N 0.267 120.547 120.500 -0.366 0.000 2.081 170 R HA -0.176 4.163 4.340 -0.002 0.000 0.235 170 R C 1.704 177.897 176.300 -0.177 0.000 1.131 170 R CA 1.574 57.480 56.100 -0.323 0.000 0.960 170 R CB -0.169 29.811 30.300 -0.533 0.000 0.856 170 R HN 0.199 nan 8.270 nan 0.000 0.436 171 Y N 0.892 121.070 120.300 -0.203 0.000 2.200 171 Y HA -0.105 4.444 4.550 -0.002 0.000 0.290 171 Y C 2.210 177.780 175.900 -0.550 0.000 1.137 171 Y CA 0.651 58.577 58.100 -0.290 0.000 1.163 171 Y CB -0.671 37.616 38.460 -0.288 0.000 0.988 171 Y HN 0.037 nan 8.280 nan 0.000 0.518 172 L N -0.289 120.670 121.223 -0.440 0.000 2.083 172 L HA -0.217 4.122 4.340 -0.002 0.000 0.209 172 L C 2.213 178.900 176.870 -0.306 0.000 1.083 172 L CA 1.473 55.957 54.840 -0.593 0.000 0.752 172 L CB -0.416 40.972 42.059 -1.118 0.000 0.899 172 L HN 0.246 nan 8.230 nan 0.000 0.433 173 E N -0.204 119.900 120.200 -0.160 0.000 2.028 173 E HA -0.154 4.195 4.350 -0.002 0.000 0.190 173 E C 1.904 178.480 176.600 -0.039 0.000 0.984 173 E CA 0.989 57.395 56.400 0.011 0.000 0.800 173 E CB -0.000 29.729 29.700 0.049 0.000 0.758 173 E HN 0.420 nan 8.360 nan 0.000 0.448 174 N N 0.045 118.716 118.700 -0.049 0.000 2.244 174 N HA -0.067 4.672 4.740 -0.002 0.000 0.183 174 N C 1.319 176.808 175.510 -0.034 0.000 1.016 174 N CA 1.156 54.215 53.050 0.015 0.000 0.866 174 N CB -0.076 38.486 38.487 0.125 0.000 0.980 174 N HN 0.139 nan 8.380 nan 0.000 0.430 175 G N 0.871 109.489 108.800 -0.304 0.000 3.707 175 G HA2 0.022 3.981 3.960 -0.002 0.000 0.286 175 G HA3 0.022 3.981 3.960 -0.002 0.000 0.286 175 G C 1.182 175.802 174.900 -0.466 0.000 1.112 175 G CA -0.302 44.410 45.100 -0.646 0.000 0.861 175 G HN 0.333 nan 8.290 nan 0.000 0.534 176 K N 0.323 120.591 120.400 -0.221 0.000 2.074 176 K HA -0.140 4.179 4.320 -0.002 0.000 0.209 176 K C 1.697 178.247 176.600 -0.083 0.000 1.048 176 K CA 1.333 57.549 56.287 -0.118 0.000 0.926 176 K CB -0.191 32.300 32.500 -0.015 0.000 0.713 176 K HN 0.297 nan 8.250 nan 0.000 0.444 177 E N 0.520 120.682 120.200 -0.062 0.000 2.097 177 E HA -0.169 4.180 4.350 -0.002 0.000 0.196 177 E C 1.600 178.168 176.600 -0.052 0.000 1.000 177 E CA 2.029 58.412 56.400 -0.029 0.000 0.804 177 E CB 0.022 29.721 29.700 -0.002 0.000 0.740 177 E HN 0.499 nan 8.360 nan 0.000 0.454 178 T N 0.608 115.099 114.554 -0.105 0.000 2.852 178 T HA 0.030 4.379 4.350 -0.002 0.000 0.256 178 T C 1.933 176.523 174.700 -0.184 0.000 1.038 178 T CA 0.553 62.573 62.100 -0.134 0.000 1.141 178 T CB 0.014 68.848 68.868 -0.057 0.000 0.869 178 T HN 0.097 nan 8.240 nan 0.000 0.439 179 L N 0.438 121.523 121.223 -0.231 0.000 2.249 179 L HA 0.162 4.501 4.340 -0.002 0.000 0.207 179 L C 1.594 178.493 176.870 0.048 0.000 1.090 179 L CA 0.864 55.618 54.840 -0.143 0.000 0.802 179 L CB -0.241 41.573 42.059 -0.407 0.000 0.947 179 L HN 0.178 nan 8.230 nan 0.000 0.453 180 Q N 1.468 121.285 119.800 0.027 0.000 2.526 180 Q HA 0.157 4.496 4.340 -0.002 0.000 0.353 180 Q C -0.202 175.897 176.000 0.164 0.000 0.977 180 Q CA -0.204 55.697 55.803 0.164 0.000 1.027 180 Q CB 0.326 29.156 28.738 0.153 0.000 1.272 180 Q HN 0.392 nan 8.270 nan 0.000 0.420 181 R N -0.647 119.962 120.500 0.182 0.000 2.828 181 R HA 0.658 4.996 4.340 -0.002 0.000 0.264 181 R C -0.600 175.880 176.300 0.300 0.000 1.022 181 R CA -0.534 55.675 56.100 0.182 0.000 1.021 181 R CB 1.586 31.947 30.300 0.102 0.000 1.163 181 R HN -0.047 nan 8.270 nan 0.000 0.494 182 T N -0.135 114.573 114.554 0.258 0.000 2.881 182 T HA 0.297 4.646 4.350 -0.002 0.000 0.290 182 T C -1.416 173.460 174.700 0.293 0.000 1.000 182 T CA -0.844 61.451 62.100 0.324 0.000 0.978 182 T CB 1.407 70.423 68.868 0.248 0.000 0.997 182 T HN 0.584 nan 8.240 nan 0.000 0.443 183 D N 3.619 124.237 120.400 0.365 0.000 2.414 183 D HA 0.522 5.161 4.640 -0.002 0.000 0.232 183 D C 0.300 176.731 176.300 0.217 0.000 1.070 183 D CA -0.181 53.972 54.000 0.255 0.000 0.839 183 D CB 1.585 42.530 40.800 0.242 0.000 1.079 183 D HN 0.883 nan 8.370 nan 0.000 0.521 184 A N 4.169 127.077 122.820 0.147 0.000 2.498 184 A HA 0.369 4.688 4.320 -0.002 0.000 0.239 184 A C -2.045 175.533 177.584 -0.010 0.000 1.068 184 A CA -0.834 51.230 52.037 0.045 0.000 0.766 184 A CB -0.161 18.885 19.000 0.077 0.000 1.003 184 A HN 0.316 nan 8.150 nan 0.000 0.497 185 P HA 0.134 nan 4.420 nan 0.000 0.271 185 P C -0.896 176.434 177.300 0.050 0.000 1.216 185 P CA 0.073 63.173 63.100 0.000 0.000 0.771 185 P CB 0.463 32.044 31.700 -0.198 0.000 0.864 186 K N 1.936 122.409 120.400 0.121 0.000 2.285 186 K HA 0.325 4.643 4.320 -0.002 0.000 0.286 186 K C 0.588 177.280 176.600 0.153 0.000 1.072 186 K CA -0.263 56.093 56.287 0.113 0.000 0.913 186 K CB 0.451 33.020 32.500 0.116 0.000 1.067 186 K HN 0.501 nan 8.250 nan 0.000 0.479 187 T N 0.412 115.033 114.554 0.113 0.000 2.918 187 T HA 0.498 4.847 4.350 -0.002 0.000 0.286 187 T C -0.401 174.402 174.700 0.171 0.000 1.026 187 T CA -0.872 61.290 62.100 0.105 0.000 1.031 187 T CB 1.468 70.335 68.868 -0.003 0.000 1.046 187 T HN 0.784 nan 8.240 nan 0.000 0.479 188 H N 0.252 119.369 119.070 0.078 0.000 2.967 188 H HA 0.518 5.074 4.556 -0.001 0.000 0.318 188 H C -1.865 173.528 175.328 0.108 0.000 1.375 188 H CA -1.323 54.745 56.048 0.035 0.000 1.132 188 H CB 1.120 30.896 29.762 0.022 0.000 1.848 188 H HN 0.668 nan 8.280 nan 0.000 0.524 189 M N 1.593 121.250 119.600 0.095 0.000 2.535 189 M HA 0.428 4.907 4.480 -0.002 0.000 0.314 189 M C -0.364 176.214 176.300 0.463 0.000 1.153 189 M CA -0.809 54.589 55.300 0.163 0.000 0.924 189 M CB 2.546 35.072 32.600 -0.124 0.000 1.710 189 M HN 0.799 nan 8.290 nan 0.000 0.451 190 T N -2.591 112.340 114.554 0.627 0.000 2.932 190 T HA 0.516 4.865 4.350 -0.002 0.000 0.289 190 T C -1.027 174.023 174.700 0.583 0.000 1.039 190 T CA -0.710 61.749 62.100 0.600 0.000 1.024 190 T CB 1.944 71.135 68.868 0.539 0.000 1.090 190 T HN 0.746 nan 8.240 nan 0.000 0.496 191 H N 1.201 120.342 119.070 0.118 0.000 2.744 191 H HA 0.351 4.906 4.556 -0.002 0.000 0.339 191 H C -1.391 173.625 175.328 -0.520 0.000 1.004 191 H CA -0.490 55.434 56.048 -0.206 0.000 1.257 191 H CB 1.072 30.591 29.762 -0.405 0.000 1.552 191 H HN 0.749 nan 8.280 nan 0.000 0.522 192 H N 2.755 121.627 119.070 -0.331 0.000 2.782 192 H HA 0.291 4.845 4.556 -0.002 0.000 0.347 192 H C -0.399 174.742 175.328 -0.313 0.000 1.038 192 H CA -0.475 55.456 56.048 -0.195 0.000 1.255 192 H CB 1.904 31.608 29.762 -0.096 0.000 1.623 192 H HN 0.753 nan 8.280 nan 0.000 0.525 193 A N 2.297 125.045 122.820 -0.120 0.000 2.511 193 A HA 0.214 4.533 4.320 -0.002 0.000 0.242 193 A C 1.389 178.904 177.584 -0.115 0.000 1.069 193 A CA 0.201 52.154 52.037 -0.141 0.000 0.763 193 A CB 0.105 19.066 19.000 -0.065 0.000 1.001 193 A HN 0.589 nan 8.150 nan 0.000 0.498 194 V N 0.208 120.024 119.914 -0.162 0.000 3.523 194 V HA 0.306 4.425 4.120 -0.002 0.000 0.255 194 V C 0.721 176.715 176.094 -0.167 0.000 1.226 194 V CA 1.202 63.416 62.300 -0.142 0.000 1.092 194 V CB -1.276 30.461 31.823 -0.143 0.000 0.817 194 V HN 1.327 nan 8.190 nan 0.000 0.458 195 S N 0.429 115.987 115.700 -0.237 0.000 2.790 195 S HA 0.307 4.775 4.470 -0.002 0.000 0.292 195 S C 0.227 174.670 174.600 -0.262 0.000 1.197 195 S CA 0.198 58.224 58.200 -0.290 0.000 0.851 195 S CB 1.152 64.029 63.200 -0.538 0.000 1.217 195 S HN 0.378 nan 8.310 nan 0.000 0.526 196 D N 0.199 120.474 120.400 -0.208 0.000 2.378 196 D HA -0.099 4.540 4.640 -0.002 0.000 0.227 196 D C 1.020 177.309 176.300 -0.018 0.000 1.012 196 D CA 1.084 55.044 54.000 -0.066 0.000 0.905 196 D CB -0.623 40.193 40.800 0.026 0.000 0.895 196 D HN 0.855 nan 8.370 nan 0.000 0.532 197 H N -2.007 117.042 119.070 -0.036 0.000 3.398 197 H HA 0.454 5.008 4.556 -0.003 0.000 0.260 197 H C -0.320 174.973 175.328 -0.058 0.000 1.189 197 H CA -0.433 55.592 56.048 -0.039 0.000 1.145 197 H CB 0.671 30.415 29.762 -0.031 0.000 1.599 197 H HN 0.035 nan 8.280 nan 0.000 0.615 198 E N 0.871 120.934 120.200 -0.229 0.000 2.383 198 E HA 0.730 5.079 4.350 -0.002 0.000 0.275 198 E C -1.351 175.109 176.600 -0.232 0.000 0.918 198 E CA -1.091 55.203 56.400 -0.176 0.000 0.764 198 E CB 3.069 32.672 29.700 -0.162 0.000 1.252 198 E HN 0.347 nan 8.360 nan 0.000 0.449 199 A N 1.132 123.783 122.820 -0.283 0.000 2.435 199 A HA 0.635 4.954 4.320 -0.002 0.000 0.304 199 A C -0.712 176.618 177.584 -0.423 0.000 1.064 199 A CA -0.634 51.150 52.037 -0.423 0.000 0.727 199 A CB 1.764 20.360 19.000 -0.673 0.000 1.284 199 A HN 0.425 nan 8.150 nan 0.000 0.415 200 T N 2.670 116.999 114.554 -0.376 0.000 2.771 200 T HA 0.509 4.858 4.350 -0.002 0.000 0.291 200 T C -0.237 174.279 174.700 -0.308 0.000 0.954 200 T CA 0.106 62.029 62.100 -0.295 0.000 1.045 200 T CB -0.051 68.715 68.868 -0.170 0.000 0.917 200 T HN 0.405 nan 8.240 nan 0.000 0.484 201 L N 3.983 125.020 121.223 -0.310 0.000 2.296 201 L HA 0.630 4.969 4.340 -0.002 0.000 0.286 201 L C 0.331 177.303 176.870 0.170 0.000 1.023 201 L CA -0.827 53.970 54.840 -0.071 0.000 0.812 201 L CB 1.361 43.226 42.059 -0.323 0.000 1.223 201 L HN 0.435 nan 8.230 nan 0.000 0.421 202 R N 2.558 123.313 120.500 0.424 0.000 2.513 202 R HA 0.457 4.796 4.340 -0.002 0.000 0.301 202 R C -1.415 175.129 176.300 0.406 0.000 0.968 202 R CA -0.428 55.867 56.100 0.325 0.000 0.872 202 R CB 1.860 32.126 30.300 -0.057 0.000 1.177 202 R HN 0.747 nan 8.270 nan 0.000 0.444 203 c N 6.108 124.910 118.600 0.338 0.000 2.307 203 c HA 0.582 5.151 4.570 -0.002 0.000 0.340 203 c C -1.031 173.012 174.090 -0.079 0.000 1.275 203 c CA -0.512 55.835 56.329 0.029 0.000 1.811 203 c CB -0.417 41.898 42.510 -0.326 0.000 2.372 203 c HN 0.888 nan 8.230 nan 0.000 0.531 204 W N 3.956 125.164 121.300 -0.153 0.000 2.666 204 W HA 0.639 5.299 4.660 0.000 0.000 0.334 204 W C -0.203 176.266 176.519 -0.082 0.000 1.051 204 W CA -0.379 56.894 57.345 -0.121 0.000 1.224 204 W CB 1.727 30.909 29.460 -0.463 0.000 1.405 204 W HN 0.909 nan 8.180 nan 0.000 0.513 205 A N 4.288 127.314 122.820 0.343 0.000 2.335 205 A HA 0.861 5.180 4.320 -0.002 0.000 0.304 205 A C -1.476 176.442 177.584 0.556 0.000 1.118 205 A CA -0.559 51.655 52.037 0.295 0.000 0.757 205 A CB 0.616 19.641 19.000 0.042 0.000 1.188 205 A HN 0.669 nan 8.150 nan 0.000 0.460 206 L N 1.131 122.629 121.223 0.458 0.000 2.341 206 L HA 0.590 4.929 4.340 -0.002 0.000 0.267 206 L C 0.628 177.680 176.870 0.303 0.000 1.009 206 L CA -0.800 54.266 54.840 0.376 0.000 0.819 206 L CB 2.020 44.231 42.059 0.254 0.000 1.323 206 L HN 0.866 nan 8.230 nan 0.000 0.425 207 S N 0.778 116.555 115.700 0.129 0.000 3.698 207 S HA -0.198 4.271 4.470 -0.002 0.000 0.338 207 S C -0.343 174.336 174.600 0.132 0.000 1.089 207 S CA 0.867 59.107 58.200 0.067 0.000 0.991 207 S CB -1.853 61.396 63.200 0.082 0.000 0.909 207 S HN 0.564 nan 8.310 nan 0.000 0.485 208 F N -0.896 119.116 119.950 0.103 0.000 2.483 208 F HA 0.883 5.410 4.527 -0.000 0.000 0.329 208 F C -0.410 175.587 175.800 0.328 0.000 1.064 208 F CA -1.453 56.580 58.000 0.055 0.000 0.986 208 F CB 0.791 39.630 39.000 -0.269 0.000 1.218 208 F HN 0.080 nan 8.300 nan 0.000 0.484 209 Y N 2.435 123.001 120.300 0.443 0.000 2.480 209 Y HA 0.468 5.017 4.550 -0.001 0.000 0.329 209 Y C -2.907 173.305 175.900 0.521 0.000 1.127 209 Y CA -2.365 56.021 58.100 0.477 0.000 1.037 209 Y CB 2.362 41.009 38.460 0.311 0.000 1.320 209 Y HN 0.499 nan 8.280 nan 0.000 0.446 210 P HA 0.166 nan 4.420 nan 0.000 0.277 210 P C -0.163 177.087 177.300 -0.084 0.000 1.276 210 P CA 0.455 63.126 63.100 -0.715 0.000 0.788 210 P CB 0.872 32.260 31.700 -0.519 0.000 1.114 211 A N -0.994 121.593 122.820 -0.388 0.000 2.066 211 A HA -0.080 4.239 4.320 -0.002 0.000 0.218 211 A C 1.116 178.719 177.584 0.031 0.000 1.157 211 A CA 0.903 52.701 52.037 -0.398 0.000 0.670 211 A CB -0.970 17.333 19.000 -1.161 0.000 0.804 211 A HN 0.572 nan 8.150 nan 0.000 0.453 212 E N -0.023 120.137 120.200 -0.068 0.000 2.376 212 E HA 0.486 4.835 4.350 -0.002 0.000 0.266 212 E C -0.595 175.983 176.600 -0.037 0.000 1.009 212 E CA 0.310 56.662 56.400 -0.080 0.000 0.902 212 E CB 0.149 29.761 29.700 -0.146 0.000 0.972 212 E HN 0.396 nan 8.360 nan 0.000 0.439 213 I N 2.641 123.176 120.570 -0.058 0.000 2.947 213 I HA 0.327 4.496 4.170 -0.002 0.000 0.301 213 I C -1.415 174.635 176.117 -0.111 0.000 1.453 213 I CA -0.341 60.890 61.300 -0.115 0.000 0.984 213 I CB 2.278 40.071 38.000 -0.345 0.000 1.333 213 I HN 0.483 nan 8.210 nan 0.000 0.475 214 T N 6.334 120.820 114.554 -0.114 0.000 2.848 214 T HA 0.650 4.999 4.350 -0.002 0.000 0.285 214 T C -1.189 173.451 174.700 -0.099 0.000 0.995 214 T CA -0.421 61.625 62.100 -0.089 0.000 0.970 214 T CB 1.509 70.336 68.868 -0.069 0.000 0.976 214 T HN 0.185 nan 8.240 nan 0.000 0.441 215 L N 3.766 124.934 121.223 -0.091 0.000 2.362 215 L HA 0.767 5.106 4.340 -0.002 0.000 0.275 215 L C 0.283 177.107 176.870 -0.077 0.000 0.998 215 L CA -0.296 54.477 54.840 -0.112 0.000 0.820 215 L CB 1.799 43.788 42.059 -0.117 0.000 1.270 215 L HN 0.944 nan 8.230 nan 0.000 0.415 216 T N -1.572 112.929 114.554 -0.089 0.000 2.900 216 T HA 0.612 4.961 4.350 -0.002 0.000 0.303 216 T C -1.154 173.539 174.700 -0.013 0.000 1.142 216 T CA -0.766 61.333 62.100 -0.002 0.000 1.007 216 T CB 1.051 69.932 68.868 0.021 0.000 1.156 216 T HN 0.308 nan 8.240 nan 0.000 0.490 217 W N 0.962 122.359 121.300 0.160 0.000 2.551 217 W HA 0.623 5.279 4.660 -0.007 0.000 0.330 217 W C 0.201 176.837 176.519 0.194 0.000 1.063 217 W CA -0.538 56.947 57.345 0.233 0.000 1.222 217 W CB 1.756 31.366 29.460 0.250 0.000 1.349 217 W HN 0.664 nan 8.180 nan 0.000 0.536 218 Q N 2.109 122.218 119.800 0.515 0.000 2.377 218 Q HA 0.512 4.850 4.340 -0.002 0.000 0.271 218 Q C -0.800 175.302 176.000 0.170 0.000 1.077 218 Q CA -1.323 54.638 55.803 0.264 0.000 0.820 218 Q CB 2.947 31.771 28.738 0.143 0.000 1.347 218 Q HN 0.352 nan 8.270 nan 0.000 0.444 219 R N 1.705 122.168 120.500 -0.061 0.000 2.337 219 R HA 0.155 4.494 4.340 -0.002 0.000 0.319 219 R C -1.076 175.119 176.300 -0.176 0.000 0.954 219 R CA -0.176 55.699 56.100 -0.376 0.000 0.840 219 R CB 0.541 30.510 30.300 -0.552 0.000 1.164 219 R HN 0.650 nan 8.270 nan 0.000 0.472 220 D N 3.643 123.972 120.400 -0.119 0.000 2.751 220 D HA -0.193 4.446 4.640 -0.002 0.000 0.233 220 D C 0.822 177.115 176.300 -0.012 0.000 1.149 220 D CA 1.957 55.934 54.000 -0.039 0.000 0.682 220 D CB -1.045 39.728 40.800 -0.045 0.000 1.068 220 D HN 1.065 nan 8.370 nan 0.000 0.429 221 G N -1.246 107.561 108.800 0.011 0.000 2.205 221 G HA2 -0.338 3.621 3.960 -0.002 0.000 0.261 221 G HA3 -0.338 3.621 3.960 -0.002 0.000 0.261 221 G C 0.022 174.908 174.900 -0.023 0.000 0.980 221 G CA 0.456 45.557 45.100 0.002 0.000 0.632 221 G HN 0.417 nan 8.290 nan 0.000 0.533 222 E N 1.503 121.692 120.200 -0.020 0.000 2.227 222 E HA 0.390 4.739 4.350 -0.002 0.000 0.282 222 E C -0.474 176.130 176.600 0.008 0.000 1.015 222 E CA -0.639 55.752 56.400 -0.015 0.000 0.823 222 E CB 0.993 30.683 29.700 -0.016 0.000 1.081 222 E HN 0.259 nan 8.360 nan 0.000 0.396 223 D N 2.067 122.473 120.400 0.009 0.000 2.414 223 D HA 0.005 4.644 4.640 -0.002 0.000 0.242 223 D C 0.317 176.663 176.300 0.076 0.000 1.129 223 D CA 0.280 54.305 54.000 0.042 0.000 0.885 223 D CB 0.645 41.456 40.800 0.018 0.000 1.198 223 D HN 0.090 nan 8.370 nan 0.000 0.437 224 Q N 1.538 121.422 119.800 0.141 0.000 2.341 224 Q HA 0.103 4.442 4.340 -0.002 0.000 0.325 224 Q C 0.914 176.998 176.000 0.140 0.000 0.920 224 Q CA -0.110 55.784 55.803 0.152 0.000 1.065 224 Q CB 0.285 29.164 28.738 0.234 0.000 1.218 224 Q HN 0.425 nan 8.270 nan 0.000 0.434 225 T N 0.386 115.000 114.554 0.100 0.000 2.665 225 T HA -0.225 4.124 4.350 -0.002 0.000 0.268 225 T C 1.628 176.368 174.700 0.068 0.000 1.035 225 T CA 1.527 63.676 62.100 0.082 0.000 1.151 225 T CB 0.150 69.047 68.868 0.049 0.000 0.862 225 T HN 0.424 nan 8.240 nan 0.000 0.438 226 Q N 0.429 120.261 119.800 0.054 0.000 2.291 226 Q HA -0.045 4.294 4.340 -0.002 0.000 0.205 226 Q C 1.297 177.323 176.000 0.044 0.000 0.970 226 Q CA 0.829 56.656 55.803 0.041 0.000 0.876 226 Q CB 0.142 28.899 28.738 0.031 0.000 0.935 226 Q HN 0.514 nan 8.270 nan 0.000 0.455 227 D N -0.176 120.259 120.400 0.058 0.000 2.363 227 D HA 0.054 4.693 4.640 -0.002 0.000 0.214 227 D C -0.283 176.046 176.300 0.047 0.000 1.093 227 D CA 0.277 54.304 54.000 0.045 0.000 0.837 227 D CB 0.719 41.547 40.800 0.047 0.000 0.948 227 D HN 0.034 nan 8.370 nan 0.000 0.507 228 T N 0.931 115.536 114.554 0.085 0.000 2.837 228 T HA 0.172 4.521 4.350 -0.002 0.000 0.285 228 T C 0.036 174.798 174.700 0.104 0.000 0.984 228 T CA -0.425 61.752 62.100 0.128 0.000 1.049 228 T CB 2.410 71.413 68.868 0.226 0.000 0.947 228 T HN -0.044 nan 8.240 nan 0.000 0.472 229 E N 2.825 123.104 120.200 0.131 0.000 2.115 229 E HA 0.402 4.751 4.350 -0.002 0.000 0.282 229 E C -1.313 175.315 176.600 0.047 0.000 0.987 229 E CA -0.719 55.739 56.400 0.096 0.000 0.797 229 E CB 0.563 30.367 29.700 0.172 0.000 1.086 229 E HN 0.296 nan 8.360 nan 0.000 0.397 230 L N 6.721 127.896 121.223 -0.080 0.000 2.319 230 L HA 0.322 4.661 4.340 -0.002 0.000 0.281 230 L C -0.756 175.900 176.870 -0.356 0.000 1.005 230 L CA -0.793 53.938 54.840 -0.183 0.000 0.828 230 L CB 1.441 43.453 42.059 -0.078 0.000 1.227 230 L HN 0.412 nan 8.230 nan 0.000 0.415 231 V N 1.558 121.070 119.914 -0.670 0.000 2.904 231 V HA 0.575 4.694 4.120 -0.002 0.000 0.305 231 V C 0.231 176.107 176.094 -0.362 0.000 1.067 231 V CA -0.863 61.061 62.300 -0.627 0.000 1.044 231 V CB 1.249 32.465 31.823 -1.012 0.000 1.050 231 V HN 0.852 nan 8.190 nan 0.000 0.475 232 E N 1.724 121.778 120.200 -0.243 0.000 2.414 232 E HA 0.165 4.514 4.350 -0.002 0.000 0.263 232 E C 0.122 176.663 176.600 -0.098 0.000 1.000 232 E CA 0.200 56.516 56.400 -0.140 0.000 0.914 232 E CB 0.332 29.972 29.700 -0.101 0.000 0.948 232 E HN 0.911 nan 8.360 nan 0.000 0.444 233 T N 5.931 120.462 114.554 -0.038 0.000 2.908 233 T HA 0.107 4.456 4.350 -0.002 0.000 0.301 233 T C -0.005 174.752 174.700 0.095 0.000 1.019 233 T CA 0.196 62.333 62.100 0.060 0.000 1.152 233 T CB -0.012 68.895 68.868 0.065 0.000 0.966 233 T HN 0.479 nan 8.240 nan 0.000 0.540 234 R N 3.189 123.791 120.500 0.170 0.000 2.750 234 R HA 0.598 4.937 4.340 -0.002 0.000 0.281 234 R C -3.257 173.170 176.300 0.212 0.000 0.972 234 R CA -2.503 53.699 56.100 0.169 0.000 0.912 234 R CB 1.427 31.786 30.300 0.098 0.000 1.187 234 R HN 0.271 nan 8.270 nan 0.000 0.464 235 P HA 0.110 nan 4.420 nan 0.000 0.279 235 P C -0.139 177.069 177.300 -0.152 0.000 1.239 235 P CA -0.240 62.757 63.100 -0.172 0.000 0.789 235 P CB 1.679 33.319 31.700 -0.101 0.000 0.933 236 A N 2.665 125.333 122.820 -0.253 0.000 2.072 236 A HA 0.328 4.647 4.320 -0.002 0.000 0.216 236 A C 1.622 179.137 177.584 -0.116 0.000 1.156 236 A CA 1.367 53.324 52.037 -0.134 0.000 0.701 236 A CB -1.147 17.771 19.000 -0.136 0.000 0.816 236 A HN 0.693 nan 8.150 nan 0.000 0.458 237 G N -0.063 108.639 108.800 -0.162 0.000 2.201 237 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.212 237 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.212 237 G C 0.353 175.188 174.900 -0.110 0.000 0.994 237 G CA 0.785 45.818 45.100 -0.111 0.000 0.644 237 G HN 0.774 nan 8.290 nan 0.000 0.508 238 D N -0.205 120.115 120.400 -0.133 0.000 2.395 238 D HA 0.444 5.083 4.640 -0.002 0.000 0.213 238 D C 1.676 177.901 176.300 -0.124 0.000 1.110 238 D CA 0.626 54.563 54.000 -0.105 0.000 0.835 238 D CB -0.173 40.578 40.800 -0.082 0.000 0.965 238 D HN 1.568 nan 8.370 nan 0.000 0.505 239 G N -0.116 108.572 108.800 -0.186 0.000 2.179 239 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.220 239 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.220 239 G C 0.416 175.191 174.900 -0.209 0.000 0.990 239 G CA 0.284 45.279 45.100 -0.174 0.000 0.646 239 G HN 0.814 nan 8.290 nan 0.000 0.517 240 T N -1.644 112.721 114.554 -0.315 0.000 2.927 240 T HA 0.844 5.193 4.350 -0.002 0.000 0.286 240 T C -0.329 173.928 174.700 -0.738 0.000 1.040 240 T CA -0.917 61.011 62.100 -0.288 0.000 1.010 240 T CB 2.454 71.249 68.868 -0.121 0.000 1.177 240 T HN 0.407 nan 8.240 nan 0.000 0.546 241 F N -0.306 119.378 119.950 -0.445 0.000 2.631 241 F HA 0.676 5.202 4.527 -0.001 0.000 0.328 241 F C 0.325 175.621 175.800 -0.839 0.000 1.067 241 F CA -0.959 56.650 58.000 -0.651 0.000 0.969 241 F CB 2.343 40.889 39.000 -0.758 0.000 1.332 241 F HN 0.584 nan 8.300 nan 0.000 0.490 242 Q N 0.801 120.508 119.800 -0.155 0.000 2.456 242 Q HA 0.632 4.971 4.340 -0.002 0.000 0.284 242 Q C -1.520 174.709 176.000 0.381 0.000 1.061 242 Q CA -1.315 54.621 55.803 0.221 0.000 0.799 242 Q CB 3.859 32.771 28.738 0.290 0.000 1.445 242 Q HN 0.530 nan 8.270 nan 0.000 0.411 243 K N 1.206 121.887 120.400 0.469 0.000 2.587 243 K HA 0.474 4.793 4.320 -0.002 0.000 0.276 243 K C -2.027 174.636 176.600 0.105 0.000 0.956 243 K CA -0.599 55.808 56.287 0.199 0.000 0.857 243 K CB 1.882 34.510 32.500 0.212 0.000 1.431 243 K HN 0.752 nan 8.250 nan 0.000 0.420 244 W N 0.890 122.049 121.300 -0.235 0.000 3.083 244 W HA 0.821 5.479 4.660 -0.004 0.000 0.333 244 W C -1.942 174.437 176.519 -0.233 0.000 1.217 244 W CA -1.062 56.011 57.345 -0.453 0.000 1.170 244 W CB 1.329 30.103 29.460 -1.143 0.000 1.437 244 W HN 0.683 nan 8.180 nan 0.000 0.557 245 A N 1.337 124.353 122.820 0.326 0.000 2.393 245 A HA 0.903 5.222 4.320 -0.002 0.000 0.306 245 A C -1.352 176.665 177.584 0.723 0.000 1.050 245 A CA -0.478 51.812 52.037 0.422 0.000 0.724 245 A CB 1.395 20.550 19.000 0.258 0.000 1.248 245 A HN 1.350 nan 8.150 nan 0.000 0.424 246 A N 0.947 124.142 122.820 0.625 0.000 2.454 246 A HA 0.885 5.204 4.320 -0.002 0.000 0.302 246 A C -0.515 177.070 177.584 0.001 0.000 1.079 246 A CA -0.159 52.084 52.037 0.344 0.000 0.731 246 A CB 1.502 20.623 19.000 0.201 0.000 1.299 246 A HN 2.214 nan 8.150 nan 0.000 0.413 247 V N -1.307 118.375 119.914 -0.387 0.000 2.962 247 V HA 0.854 4.973 4.120 -0.002 0.000 0.313 247 V C -0.745 175.098 176.094 -0.418 0.000 1.099 247 V CA -0.848 61.180 62.300 -0.454 0.000 0.971 247 V CB 1.410 32.799 31.823 -0.724 0.000 1.028 247 V HN 0.732 nan 8.190 nan 0.000 0.430 248 V N 3.668 123.401 119.914 -0.301 0.000 2.370 248 V HA 0.729 4.848 4.120 -0.002 0.000 0.283 248 V C 0.101 176.015 176.094 -0.300 0.000 1.023 248 V CA -0.105 62.029 62.300 -0.278 0.000 0.857 248 V CB 1.389 33.114 31.823 -0.163 0.000 0.985 248 V HN 1.149 nan 8.190 nan 0.000 0.443 249 V N 3.763 123.454 119.914 -0.372 0.000 3.001 249 V HA 0.791 4.910 4.120 -0.002 0.000 0.314 249 V C -2.905 173.075 176.094 -0.190 0.000 1.099 249 V CA -2.991 59.100 62.300 -0.348 0.000 0.989 249 V CB 2.298 33.679 31.823 -0.737 0.000 1.040 249 V HN 0.635 nan 8.190 nan 0.000 0.434 250 P HA 0.268 nan 4.420 nan 0.000 0.271 250 P C -0.190 177.088 177.300 -0.037 0.000 1.216 250 P CA 0.305 63.394 63.100 -0.018 0.000 0.771 250 P CB 0.566 32.284 31.700 0.031 0.000 0.864 251 S N 2.222 117.904 115.700 -0.029 0.000 2.552 251 S HA 0.328 4.797 4.470 -0.002 0.000 0.289 251 S C 1.575 176.174 174.600 -0.001 0.000 1.304 251 S CA 1.096 59.281 58.200 -0.025 0.000 1.063 251 S CB -0.379 62.815 63.200 -0.010 0.000 0.848 251 S HN 0.901 nan 8.310 nan 0.000 0.499 252 G N 2.565 111.361 108.800 -0.008 0.000 2.232 252 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.226 252 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.226 252 G C 0.447 175.366 174.900 0.031 0.000 0.996 252 G CA 0.088 45.192 45.100 0.007 0.000 0.626 252 G HN 0.630 nan 8.290 nan 0.000 0.509 253 Q N -0.051 119.778 119.800 0.048 0.000 2.280 253 Q HA 0.273 4.612 4.340 -0.002 0.000 0.201 253 Q C 1.780 177.902 176.000 0.203 0.000 0.890 253 Q CA 0.288 56.169 55.803 0.129 0.000 0.947 253 Q CB 0.246 29.100 28.738 0.194 0.000 1.081 253 Q HN 0.611 nan 8.270 nan 0.000 0.502 254 E N 0.859 121.098 120.200 0.065 0.000 2.118 254 E HA -0.237 4.112 4.350 -0.002 0.000 0.195 254 E C 1.429 178.201 176.600 0.287 0.000 0.992 254 E CA 1.269 57.669 56.400 0.001 0.000 0.804 254 E CB 0.075 29.567 29.700 -0.347 0.000 0.741 254 E HN 0.285 nan 8.360 nan 0.000 0.458 255 Q N -0.077 119.869 119.800 0.243 0.000 2.437 255 Q HA -0.003 4.335 4.340 -0.002 0.000 0.210 255 Q C 1.546 177.701 176.000 0.258 0.000 0.972 255 Q CA 0.724 56.695 55.803 0.280 0.000 0.903 255 Q CB 0.067 28.913 28.738 0.179 0.000 0.967 255 Q HN 0.174 nan 8.270 nan 0.000 0.486 256 R N -0.951 119.691 120.500 0.236 0.000 2.276 256 R HA 0.017 4.356 4.340 -0.002 0.000 0.203 256 R C -0.241 176.090 176.300 0.053 0.000 1.017 256 R CA 0.414 56.565 56.100 0.085 0.000 1.010 256 R CB 0.255 30.520 30.300 -0.058 0.000 0.900 256 R HN 0.216 nan 8.270 nan 0.000 0.469 257 Y N 0.408 120.891 120.300 0.305 0.000 2.360 257 Y HA 0.223 4.775 4.550 0.004 0.000 0.337 257 Y C 0.415 176.661 175.900 0.577 0.000 1.039 257 Y CA -0.604 57.762 58.100 0.444 0.000 1.109 257 Y CB 1.969 40.672 38.460 0.405 0.000 1.201 257 Y HN -0.117 nan 8.280 nan 0.000 0.458 258 T N -0.495 114.453 114.554 0.656 0.000 2.893 258 T HA 0.496 4.845 4.350 -0.002 0.000 0.293 258 T C -1.050 173.676 174.700 0.043 0.000 1.027 258 T CA -0.860 61.403 62.100 0.272 0.000 0.988 258 T CB 1.136 70.084 68.868 0.133 0.000 1.043 258 T HN 0.760 nan 8.240 nan 0.000 0.461 259 c N 3.598 121.879 118.600 -0.532 0.000 2.376 259 c HA 0.686 5.255 4.570 -0.002 0.000 0.335 259 c C -0.634 173.040 174.090 -0.694 0.000 1.229 259 c CA -0.333 55.502 56.329 -0.823 0.000 1.867 259 c CB -0.211 41.560 42.510 -1.230 0.000 2.319 259 c HN 1.026 nan 8.230 nan 0.000 0.515 260 H N 3.868 122.748 119.070 -0.318 0.000 2.609 260 H HA 0.530 5.087 4.556 0.003 0.000 0.344 260 H C -1.011 174.206 175.328 -0.185 0.000 1.040 260 H CA -0.315 55.619 56.048 -0.189 0.000 1.216 260 H CB 1.896 31.587 29.762 -0.119 0.000 1.529 260 H HN 0.520 nan 8.280 nan 0.000 0.519 261 V N 4.084 123.946 119.914 -0.087 0.000 2.487 261 V HA 0.235 4.354 4.120 -0.002 0.000 0.298 261 V C -0.353 175.704 176.094 -0.061 0.000 1.028 261 V CA -0.769 61.469 62.300 -0.103 0.000 0.860 261 V CB 1.958 33.698 31.823 -0.138 0.000 0.991 261 V HN 0.722 nan 8.190 nan 0.000 0.427 262 Q N 3.905 123.669 119.800 -0.061 0.000 2.340 262 Q HA 0.657 4.996 4.340 -0.002 0.000 0.268 262 Q C -0.983 175.005 176.000 -0.020 0.000 1.031 262 Q CA -0.595 55.186 55.803 -0.038 0.000 0.804 262 Q CB 2.618 31.328 28.738 -0.045 0.000 1.286 262 Q HN 0.821 nan 8.270 nan 0.000 0.448 263 H N 1.016 120.018 119.070 -0.113 0.000 3.094 263 H HA 0.025 4.580 4.556 -0.002 0.000 0.346 263 H C -0.169 175.123 175.328 -0.059 0.000 1.238 263 H CA -0.197 55.779 56.048 -0.119 0.000 1.209 263 H CB 1.753 31.415 29.762 -0.167 0.000 1.911 263 H HN 0.920 nan 8.280 nan 0.000 0.540 264 E N 1.803 121.695 120.200 -0.512 0.000 2.265 264 E HA -0.054 4.295 4.350 -0.002 0.000 0.196 264 E C 1.331 177.930 176.600 -0.003 0.000 0.996 264 E CA 1.212 57.475 56.400 -0.229 0.000 0.832 264 E CB -0.059 29.482 29.700 -0.266 0.000 0.756 264 E HN 0.621 nan 8.360 nan 0.000 0.491 265 G N 1.081 110.036 108.800 0.258 0.000 2.712 265 G HA2 0.061 4.020 3.960 -0.002 0.000 0.212 265 G HA3 0.061 4.020 3.960 -0.002 0.000 0.212 265 G C 0.559 175.564 174.900 0.175 0.000 1.142 265 G CA -0.246 45.023 45.100 0.282 0.000 0.789 265 G HN 0.088 nan 8.290 nan 0.000 0.535 266 L N 1.398 122.711 121.223 0.150 0.000 2.331 266 L HA 0.227 4.566 4.340 -0.002 0.000 0.278 266 L C -0.710 176.188 176.870 0.045 0.000 1.106 266 L CA -1.670 53.215 54.840 0.075 0.000 0.824 266 L CB 1.582 43.672 42.059 0.052 0.000 1.142 266 L HN -0.027 nan 8.230 nan 0.000 0.443 267 P HA -0.076 nan 4.420 nan 0.000 0.218 267 P C -0.076 177.231 177.300 0.011 0.000 1.149 267 P CA 1.296 64.408 63.100 0.021 0.000 0.817 267 P CB 0.404 32.115 31.700 0.018 0.000 0.785 268 K N -0.789 119.617 120.400 0.009 0.000 2.502 268 K HA 0.413 4.732 4.320 -0.002 0.000 0.257 268 K C -2.865 173.735 176.600 0.001 0.000 0.938 268 K CA -2.290 53.999 56.287 0.003 0.000 0.819 268 K CB 2.226 34.726 32.500 0.001 0.000 1.333 268 K HN -0.222 nan 8.250 nan 0.000 0.434 269 P HA 0.065 nan 4.420 nan 0.000 0.266 269 P C -0.717 176.575 177.300 -0.013 0.000 1.195 269 P CA 0.047 63.145 63.100 -0.003 0.000 0.768 269 P CB 0.459 32.163 31.700 0.007 0.000 0.838 270 L N 2.125 123.325 121.223 -0.038 0.000 2.325 270 L HA 0.408 4.747 4.340 -0.002 0.000 0.279 270 L C 0.550 177.340 176.870 -0.133 0.000 1.054 270 L CA -0.251 54.544 54.840 -0.074 0.000 0.804 270 L CB 1.247 43.254 42.059 -0.088 0.000 1.200 270 L HN 0.271 nan 8.230 nan 0.000 0.436 271 T N 3.711 118.164 114.554 -0.169 0.000 2.770 271 T HA 0.574 4.923 4.350 -0.002 0.000 0.283 271 T C -0.421 174.100 174.700 -0.298 0.000 0.988 271 T CA -0.448 61.444 62.100 -0.347 0.000 0.957 271 T CB 1.209 69.925 68.868 -0.254 0.000 0.930 271 T HN 0.117 nan 8.240 nan 0.000 0.443 272 L N 3.904 124.897 121.223 -0.384 0.000 2.309 272 L HA 0.630 4.969 4.340 -0.002 0.000 0.282 272 L C 0.530 177.195 176.870 -0.341 0.000 1.036 272 L CA -0.300 54.341 54.840 -0.332 0.000 0.806 272 L CB 1.208 43.056 42.059 -0.352 0.000 1.220 272 L HN 0.458 nan 8.230 nan 0.000 0.429 273 R N 1.377 121.697 120.500 -0.300 0.000 2.867 273 R HA 0.333 4.672 4.340 -0.002 0.000 0.268 273 R C -0.767 175.374 176.300 -0.265 0.000 1.014 273 R CA -0.580 55.408 56.100 -0.185 0.000 0.946 273 R CB 1.357 31.629 30.300 -0.047 0.000 1.208 273 R HN 0.583 nan 8.270 nan 0.000 0.477 274 W N 1.019 122.388 121.300 0.115 0.000 3.223 274 W HA 0.150 4.807 4.660 -0.005 0.000 0.389 274 W C 0.199 176.754 176.519 0.059 0.000 1.118 274 W CA -0.128 57.276 57.345 0.098 0.000 1.902 274 W CB 0.685 30.226 29.460 0.134 0.000 1.094 274 W HN 0.546 nan 8.180 nan 0.000 0.666 275 E N 0.000 120.318 120.200 0.197 0.000 2.725 275 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 275 E CA 0.000 56.479 56.400 0.132 0.000 0.976 275 E CB 0.000 29.775 29.700 0.126 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440