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 1t1y_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 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.787 174.900 -0.189 0.000 0.946 1 G CA 0.000 45.033 45.100 -0.112 0.000 0.502 2 S N 0.191 115.778 115.700 -0.188 0.000 2.593 2 S HA 0.705 5.175 4.470 0.000 0.000 0.269 2 S C -0.176 174.220 174.600 -0.340 0.000 1.334 2 S CA -0.172 57.949 58.200 -0.131 0.000 1.015 2 S CB 1.515 64.678 63.200 -0.061 0.000 0.912 2 S HN 0.305 nan 8.310 nan 0.000 0.541 3 H N -0.346 118.788 119.070 0.106 0.000 2.985 3 H HA 0.696 5.252 4.556 0.000 0.000 0.360 3 H C -0.650 174.741 175.328 0.105 0.000 1.221 3 H CA -0.496 55.621 56.048 0.115 0.000 1.121 3 H CB 1.982 31.836 29.762 0.154 0.000 1.854 3 H HN 0.922 nan 8.280 nan 0.000 0.551 4 S N 0.716 116.575 115.700 0.264 0.000 2.579 4 S HA 0.619 5.089 4.470 0.000 0.000 0.272 4 S C -0.851 173.887 174.600 0.230 0.000 1.141 4 S CA -0.963 57.364 58.200 0.212 0.000 0.843 4 S CB 2.786 66.083 63.200 0.163 0.000 1.122 4 S HN 0.586 nan 8.310 nan 0.000 0.468 5 M N 1.825 121.567 119.600 0.237 0.000 2.326 5 M HA 0.614 5.094 4.480 0.000 0.000 0.306 5 M C -1.484 174.952 176.300 0.226 0.000 1.054 5 M CA -0.317 55.141 55.300 0.264 0.000 0.922 5 M CB 1.606 34.402 32.600 0.327 0.000 1.632 5 M HN 0.879 nan 8.290 nan 0.000 0.436 6 R N 3.406 123.986 120.500 0.133 0.000 2.651 6 R HA 0.475 4.815 4.340 0.000 0.000 0.278 6 R C -2.086 174.035 176.300 -0.298 0.000 1.010 6 R CA -0.730 55.331 56.100 -0.064 0.000 0.896 6 R CB 2.301 32.492 30.300 -0.182 0.000 1.211 6 R HN 0.657 nan 8.270 nan 0.000 0.456 7 Y N 1.536 121.602 120.300 -0.390 0.000 2.364 7 Y HA 0.468 5.018 4.550 0.000 0.000 0.340 7 Y C -0.597 174.752 175.900 -0.920 0.000 0.975 7 Y CA -0.625 57.127 58.100 -0.580 0.000 1.089 7 Y CB 1.528 39.582 38.460 -0.677 0.000 1.192 7 Y HN 0.382 nan 8.280 nan 0.000 0.454 8 F N 3.595 123.238 119.950 -0.512 0.000 2.482 8 F HA 0.599 5.126 4.527 0.000 0.000 0.331 8 F C -1.087 174.319 175.800 -0.657 0.000 1.115 8 F CA -1.196 56.579 58.000 -0.375 0.000 0.955 8 F CB 1.079 39.989 39.000 -0.150 0.000 1.136 8 F HN 0.207 nan 8.300 nan 0.000 0.452 9 F N 0.571 120.623 119.950 0.170 0.000 2.529 9 F HA 0.669 5.196 4.527 0.000 0.000 0.320 9 F C -0.168 175.725 175.800 0.155 0.000 1.118 9 F CA -0.847 57.215 58.000 0.104 0.000 0.915 9 F CB 2.423 41.576 39.000 0.254 0.000 1.161 9 F HN 0.229 nan 8.300 nan 0.000 0.445 10 T N 1.493 116.159 114.554 0.188 0.000 2.879 10 T HA 0.533 4.883 4.350 0.000 0.000 0.290 10 T C -0.873 173.973 174.700 0.242 0.000 0.993 10 T CA -0.834 61.368 62.100 0.169 0.000 0.975 10 T CB 1.607 70.510 68.868 0.058 0.000 0.981 10 T HN 0.463 nan 8.240 nan 0.000 0.439 11 S N 2.045 117.937 115.700 0.321 0.000 2.561 11 S HA 0.667 5.137 4.470 0.000 0.000 0.303 11 S C -0.563 174.160 174.600 0.205 0.000 1.110 11 S CA -0.682 57.743 58.200 0.375 0.000 1.034 11 S CB 1.371 64.885 63.200 0.523 0.000 1.010 11 S HN 0.524 nan 8.310 nan 0.000 0.482 12 V N 3.390 123.407 119.914 0.172 0.000 2.444 12 V HA 0.465 4.585 4.120 0.000 0.000 0.294 12 V C 0.321 176.482 176.094 0.111 0.000 1.022 12 V CA -0.932 61.433 62.300 0.109 0.000 0.850 12 V CB 1.626 33.487 31.823 0.064 0.000 0.992 12 V HN 0.975 nan 8.190 nan 0.000 0.426 13 S N 5.306 121.072 115.700 0.110 0.000 2.579 13 S HA 0.470 4.940 4.470 0.000 0.000 0.275 13 S C 0.034 174.673 174.600 0.064 0.000 1.345 13 S CA -0.621 57.641 58.200 0.103 0.000 1.031 13 S CB 0.640 63.919 63.200 0.132 0.000 0.892 13 S HN 0.713 nan 8.310 nan 0.000 0.529 14 R N 1.830 122.366 120.500 0.060 0.000 2.585 14 R HA 0.252 4.592 4.340 0.000 0.000 0.278 14 R C -2.076 174.246 176.300 0.037 0.000 1.663 14 R CA -1.696 54.427 56.100 0.039 0.000 1.592 14 R CB 1.071 31.395 30.300 0.040 0.000 1.200 14 R HN 0.595 nan 8.270 nan 0.000 0.611 15 P HA -0.205 nan 4.420 nan 0.000 0.217 15 P C 1.294 178.610 177.300 0.026 0.000 1.148 15 P CA 1.500 64.622 63.100 0.036 0.000 0.828 15 P CB 0.331 32.054 31.700 0.038 0.000 0.783 16 G N -0.466 108.345 108.800 0.019 0.000 2.422 16 G HA2 -0.172 3.788 3.960 0.000 0.000 0.218 16 G HA3 -0.172 3.788 3.960 0.000 0.000 0.218 16 G C 0.969 175.880 174.900 0.017 0.000 1.146 16 G CA 0.196 45.305 45.100 0.015 0.000 0.769 16 G HN 0.393 nan 8.290 nan 0.000 0.547 17 R N -2.108 118.405 120.500 0.021 0.000 2.736 17 R HA 0.466 4.806 4.340 0.000 0.000 0.250 17 R C 0.005 176.321 176.300 0.027 0.000 1.098 17 R CA 0.183 56.296 56.100 0.021 0.000 0.978 17 R CB 0.239 30.549 30.300 0.017 0.000 1.263 17 R HN 1.020 nan 8.270 nan 0.000 0.460 18 G N 2.307 111.123 108.800 0.028 0.000 2.725 18 G HA2 -0.234 3.726 3.960 0.000 0.000 0.220 18 G HA3 -0.234 3.726 3.960 0.000 0.000 0.220 18 G C -0.871 174.055 174.900 0.043 0.000 1.357 18 G CA -0.095 45.025 45.100 0.033 0.000 0.866 18 G HN 0.670 nan 8.290 nan 0.000 0.548 19 E N 0.694 120.925 120.200 0.051 0.000 2.312 19 E HA 0.492 4.842 4.350 0.000 0.000 0.259 19 E C -2.304 174.347 176.600 0.086 0.000 1.122 19 E CA -1.504 54.935 56.400 0.064 0.000 0.922 19 E CB 0.484 30.222 29.700 0.064 0.000 1.109 19 E HN 0.365 nan 8.360 nan 0.000 0.442 20 P HA 0.019 nan 4.420 nan 0.000 0.269 20 P C -0.691 176.714 177.300 0.175 0.000 1.215 20 P CA -0.185 62.999 63.100 0.140 0.000 0.780 20 P CB 0.461 32.265 31.700 0.173 0.000 0.898 21 R N 2.395 122.994 120.500 0.165 0.000 2.340 21 R HA 0.425 4.765 4.340 0.000 0.000 0.300 21 R C -1.478 174.992 176.300 0.283 0.000 1.069 21 R CA -0.006 56.198 56.100 0.174 0.000 0.984 21 R CB -0.622 29.740 30.300 0.103 0.000 1.003 21 R HN 0.379 nan 8.270 nan 0.000 0.459 22 F N 5.774 125.816 119.950 0.154 0.000 2.529 22 F HA 0.597 5.124 4.527 0.000 0.000 0.320 22 F C -1.288 174.650 175.800 0.229 0.000 1.118 22 F CA -1.072 57.060 58.000 0.220 0.000 0.915 22 F CB 1.138 40.294 39.000 0.261 0.000 1.161 22 F HN 0.447 nan 8.300 nan 0.000 0.445 23 I N 5.648 125.929 120.570 -0.482 0.000 2.512 23 I HA 0.654 4.824 4.170 0.000 0.000 0.287 23 I C -0.938 174.858 176.117 -0.536 0.000 1.069 23 I CA -0.770 60.311 61.300 -0.365 0.000 1.056 23 I CB 1.886 39.793 38.000 -0.155 0.000 1.229 23 I HN 0.773 nan 8.210 nan 0.000 0.429 24 A N 6.254 128.843 122.820 -0.386 0.000 2.365 24 A HA 0.932 5.252 4.320 0.000 0.000 0.318 24 A C -0.820 176.646 177.584 -0.197 0.000 1.091 24 A CA -0.596 51.240 52.037 -0.335 0.000 0.763 24 A CB 1.792 20.706 19.000 -0.143 0.000 1.248 24 A HN 0.616 nan 8.150 nan 0.000 0.442 25 V N -0.671 119.111 119.914 -0.220 0.000 2.925 25 V HA 0.988 5.108 4.120 0.000 0.000 0.311 25 V C 0.004 176.009 176.094 -0.148 0.000 1.104 25 V CA -0.097 62.103 62.300 -0.166 0.000 0.954 25 V CB 1.495 33.257 31.823 -0.103 0.000 1.022 25 V HN 1.537 nan 8.190 nan 0.000 0.427 26 G N 1.688 110.258 108.800 -0.385 0.000 2.495 26 G HA2 0.739 4.699 3.960 0.000 0.000 0.318 26 G HA3 0.739 4.699 3.960 0.000 0.000 0.318 26 G C -2.036 172.639 174.900 -0.375 0.000 1.257 26 G CA -0.698 44.031 45.100 -0.618 0.000 0.962 26 G HN 0.714 nan 8.290 nan 0.000 0.483 27 Y N -0.068 120.312 120.300 0.135 0.000 2.512 27 Y HA 0.555 5.105 4.550 0.000 0.000 0.348 27 Y C -0.266 175.913 175.900 0.465 0.000 0.990 27 Y CA -0.801 57.551 58.100 0.420 0.000 1.033 27 Y CB 2.969 41.624 38.460 0.325 0.000 1.259 27 Y HN 0.388 nan 8.280 nan 0.000 0.461 28 V N 3.955 124.218 119.914 0.583 0.000 2.407 28 V HA 0.303 4.423 4.120 0.000 0.000 0.291 28 V C -0.341 175.998 176.094 0.409 0.000 1.018 28 V CA -0.756 61.751 62.300 0.344 0.000 0.842 28 V CB 0.971 32.859 31.823 0.108 0.000 0.996 28 V HN 0.987 nan 8.190 nan 0.000 0.426 29 D N 3.337 123.944 120.400 0.346 0.000 3.608 29 D HA -0.237 4.403 4.640 0.000 0.000 0.152 29 D C 0.527 177.023 176.300 0.326 0.000 0.971 29 D CA 1.784 55.964 54.000 0.301 0.000 1.072 29 D CB -0.271 40.742 40.800 0.355 0.000 0.507 29 D HN 0.689 nan 8.370 nan 0.000 0.520 30 D N 0.675 121.287 120.400 0.354 0.000 2.395 30 D HA 0.137 4.777 4.640 0.000 0.000 0.226 30 D C -0.282 176.459 176.300 0.736 0.000 1.146 30 D CA 0.435 54.681 54.000 0.410 0.000 0.830 30 D CB 0.115 41.009 40.800 0.157 0.000 0.958 30 D HN 0.055 nan 8.370 nan 0.000 0.501 31 T N 0.939 115.931 114.554 0.729 0.000 2.772 31 T HA 0.165 4.515 4.350 0.000 0.000 0.288 31 T C 0.068 175.016 174.700 0.413 0.000 0.994 31 T CA -0.538 61.912 62.100 0.583 0.000 0.951 31 T CB 2.296 71.490 68.868 0.543 0.000 0.933 31 T HN -0.035 nan 8.240 nan 0.000 0.447 32 Q N 2.548 122.346 119.800 -0.003 0.000 2.332 32 Q HA 0.267 4.607 4.340 0.000 0.000 0.263 32 Q C -0.109 175.812 176.000 -0.132 0.000 0.979 32 Q CA -0.122 55.339 55.803 -0.570 0.000 0.885 32 Q CB 0.338 28.633 28.738 -0.738 0.000 1.218 32 Q HN 0.824 nan 8.270 nan 0.000 0.405 33 F N 2.481 122.230 119.950 -0.335 0.000 2.778 33 F HA 0.302 4.829 4.527 0.000 0.000 0.314 33 F C -0.383 175.258 175.800 -0.265 0.000 1.073 33 F CA -0.347 57.407 58.000 -0.410 0.000 1.218 33 F CB 0.223 38.853 39.000 -0.616 0.000 1.037 33 F HN 0.190 nan 8.300 nan 0.000 0.594 34 V N 0.327 119.792 119.914 -0.749 0.000 3.181 34 V HA 0.895 5.015 4.120 0.000 0.000 0.308 34 V C -0.899 175.023 176.094 -0.286 0.000 1.214 34 V CA -1.158 60.908 62.300 -0.390 0.000 1.053 34 V CB 1.942 33.567 31.823 -0.329 0.000 1.069 34 V HN 0.616 nan 8.190 nan 0.000 0.441 35 R N 0.989 121.429 120.500 -0.100 0.000 2.716 35 R HA 0.827 5.167 4.340 0.000 0.000 0.271 35 R C -2.262 174.091 176.300 0.088 0.000 1.028 35 R CA -0.676 55.388 56.100 -0.060 0.000 0.883 35 R CB 1.817 32.048 30.300 -0.116 0.000 1.250 35 R HN 0.977 nan 8.270 nan 0.000 0.465 36 F N 1.365 121.278 119.950 -0.061 0.000 2.588 36 F HA 0.447 4.974 4.527 0.000 0.000 0.318 36 F C -1.782 174.008 175.800 -0.017 0.000 1.155 36 F CA -0.565 57.441 58.000 0.011 0.000 0.967 36 F CB 2.365 41.430 39.000 0.110 0.000 1.236 36 F HN 0.711 nan 8.300 nan 0.000 0.455 37 D N 2.980 123.031 120.400 -0.582 0.000 2.542 37 D HA 0.177 4.817 4.640 0.000 0.000 0.252 37 D C 0.640 176.677 176.300 -0.439 0.000 1.222 37 D CA 0.026 53.835 54.000 -0.319 0.000 0.895 37 D CB 2.083 42.757 40.800 -0.210 0.000 1.207 37 D HN 0.547 nan 8.370 nan 0.000 0.558 38 S N 2.545 118.202 115.700 -0.072 0.000 2.465 38 S HA -0.185 4.286 4.470 0.000 0.000 0.241 38 S C 0.985 175.571 174.600 -0.024 0.000 1.000 38 S CA 0.906 59.145 58.200 0.066 0.000 0.964 38 S CB 0.094 63.493 63.200 0.331 0.000 0.763 38 S HN 0.384 nan 8.310 nan 0.000 0.512 39 D N 1.677 122.044 120.400 -0.056 0.000 2.349 39 D HA 0.435 5.075 4.640 0.000 0.000 0.215 39 D C 0.751 177.000 176.300 -0.086 0.000 1.016 39 D CA 0.484 54.456 54.000 -0.047 0.000 0.870 39 D CB 0.249 41.030 40.800 -0.031 0.000 0.917 39 D HN 0.606 nan 8.370 nan 0.000 0.524 40 A N 0.117 122.844 122.820 -0.155 0.000 2.304 40 A HA 0.578 4.898 4.320 0.000 0.000 0.271 40 A C 1.440 178.946 177.584 -0.129 0.000 1.091 40 A CA 0.233 52.177 52.037 -0.155 0.000 0.812 40 A CB 0.846 19.716 19.000 -0.217 0.000 1.056 40 A HN 0.102 nan 8.150 nan 0.000 0.489 41 A N 0.712 123.475 122.820 -0.096 0.000 1.968 41 A HA -0.012 4.308 4.320 0.000 0.000 0.217 41 A C 2.379 179.927 177.584 -0.061 0.000 1.169 41 A CA 2.110 54.108 52.037 -0.065 0.000 0.638 41 A CB -0.997 17.971 19.000 -0.053 0.000 0.812 41 A HN 1.641 nan 8.150 nan 0.000 0.446 42 S N -1.648 114.002 115.700 -0.082 0.000 2.383 42 S HA -0.189 4.281 4.470 0.000 0.000 0.227 42 S C 0.963 175.555 174.600 -0.014 0.000 1.026 42 S CA 1.277 59.444 58.200 -0.054 0.000 0.981 42 S CB -0.321 62.837 63.200 -0.070 0.000 0.818 42 S HN 0.531 nan 8.310 nan 0.000 0.472 43 Q N 0.369 120.133 119.800 -0.060 0.000 2.481 43 Q HA -0.133 4.207 4.340 0.000 0.000 0.272 43 Q C -0.643 175.544 176.000 0.311 0.000 1.157 43 Q CA 1.028 56.875 55.803 0.073 0.000 0.935 43 Q CB -1.388 27.423 28.738 0.122 0.000 1.338 43 Q HN 0.718 nan 8.270 nan 0.000 0.494 44 R N -0.528 120.102 120.500 0.216 0.000 2.837 44 R HA 0.548 4.888 4.340 0.000 0.000 0.271 44 R C 0.136 176.683 176.300 0.411 0.000 0.993 44 R CA -1.321 54.976 56.100 0.328 0.000 0.931 44 R CB 0.872 31.266 30.300 0.158 0.000 1.206 44 R HN 0.127 nan 8.270 nan 0.000 0.474 45 M N 1.721 121.600 119.600 0.464 0.000 2.239 45 M HA 0.085 4.565 4.480 0.000 0.000 0.348 45 M C -0.584 175.911 176.300 0.325 0.000 1.239 45 M CA 1.142 56.710 55.300 0.447 0.000 1.114 45 M CB 0.343 33.163 32.600 0.367 0.000 1.641 45 M HN 0.401 nan 8.290 nan 0.000 0.453 46 E N 6.118 126.426 120.200 0.179 0.000 2.256 46 E HA 0.546 4.896 4.350 0.000 0.000 0.267 46 E C -2.591 173.982 176.600 -0.046 0.000 0.892 46 E CA -2.145 54.215 56.400 -0.067 0.000 0.775 46 E CB 1.418 31.047 29.700 -0.118 0.000 1.207 46 E HN 0.491 nan 8.360 nan 0.000 0.420 47 P HA 0.154 nan 4.420 nan 0.000 0.278 47 P C -0.345 176.871 177.300 -0.140 0.000 1.238 47 P CA -0.265 62.780 63.100 -0.091 0.000 0.794 47 P CB 1.105 32.680 31.700 -0.208 0.000 0.955 48 R N 0.663 121.067 120.500 -0.159 0.000 2.549 48 R HA 0.494 4.834 4.340 0.000 0.000 0.361 48 R C -0.049 176.118 176.300 -0.222 0.000 0.969 48 R CA -0.190 55.798 56.100 -0.185 0.000 1.158 48 R CB 1.159 31.339 30.300 -0.200 0.000 1.456 48 R HN 0.540 nan 8.270 nan 0.000 0.540 49 A N 1.637 124.259 122.820 -0.329 0.000 2.455 49 A HA 0.518 4.838 4.320 0.000 0.000 0.300 49 A C -2.160 175.129 177.584 -0.492 0.000 1.040 49 A CA -1.261 50.480 52.037 -0.493 0.000 0.697 49 A CB 1.886 20.320 19.000 -0.943 0.000 1.265 49 A HN -0.194 nan 8.150 nan 0.000 0.407 50 P HA -0.188 nan 4.420 nan 0.000 0.215 50 P C 1.406 178.680 177.300 -0.044 0.000 1.157 50 P CA 1.883 64.918 63.100 -0.109 0.000 0.874 50 P CB -0.255 31.448 31.700 0.006 0.000 0.790 51 W N -0.294 121.039 121.300 0.055 0.000 2.468 51 W HA -0.016 4.644 4.660 0.000 0.000 0.262 51 W C 1.464 178.035 176.519 0.088 0.000 1.241 51 W CA -0.138 57.242 57.345 0.059 0.000 1.232 51 W CB -1.483 27.997 29.460 0.033 0.000 1.124 51 W HN -0.096 nan 8.180 nan 0.000 0.597 52 I N 1.679 122.173 120.570 -0.127 0.000 3.226 52 I HA -0.037 4.133 4.170 0.000 0.000 0.277 52 I C 2.050 178.335 176.117 0.279 0.000 1.243 52 I CA 0.928 62.262 61.300 0.057 0.000 1.459 52 I CB -0.336 37.632 38.000 -0.053 0.000 1.093 52 I HN -0.144 nan 8.210 nan 0.000 0.453 53 E N -0.105 120.206 120.200 0.186 0.000 2.401 53 E HA -0.234 4.116 4.350 0.000 0.000 0.199 53 E C 1.827 178.572 176.600 0.242 0.000 1.023 53 E CA 0.615 57.141 56.400 0.210 0.000 0.859 53 E CB -0.065 29.667 29.700 0.054 0.000 0.780 53 E HN 0.632 nan 8.360 nan 0.000 0.523 54 Q N 0.610 120.540 119.800 0.216 0.000 2.224 54 Q HA -0.077 4.263 4.340 0.000 0.000 0.203 54 Q C 0.265 176.382 176.000 0.195 0.000 0.970 54 Q CA 0.547 56.461 55.803 0.185 0.000 0.865 54 Q CB 0.190 29.031 28.738 0.172 0.000 0.922 54 Q HN 0.172 nan 8.270 nan 0.000 0.445 55 E N 0.830 121.145 120.200 0.192 0.000 2.413 55 E HA 0.081 4.431 4.350 0.000 0.000 0.263 55 E C 0.209 177.004 176.600 0.324 0.000 1.015 55 E CA 0.278 56.731 56.400 0.088 0.000 0.916 55 E CB 0.486 29.874 29.700 -0.520 0.000 0.947 55 E HN 0.228 nan 8.360 nan 0.000 0.440 56 G N 2.583 111.543 108.800 0.267 0.000 2.588 56 G HA2 0.206 4.166 3.960 0.000 0.000 0.281 56 G HA3 0.206 4.166 3.960 0.000 0.000 0.281 56 G C -1.618 173.533 174.900 0.418 0.000 1.236 56 G CA -1.039 44.248 45.100 0.313 0.000 0.969 56 G HN 0.276 nan 8.290 nan 0.000 0.504 57 P HA -0.165 nan 4.420 nan 0.000 0.216 57 P C 1.884 179.349 177.300 0.275 0.000 1.154 57 P CA 1.693 64.990 63.100 0.329 0.000 0.865 57 P CB 0.172 31.996 31.700 0.206 0.000 0.789 58 E N -0.595 119.732 120.200 0.211 0.000 2.153 58 E HA -0.246 4.104 4.350 0.000 0.000 0.194 58 E C 2.039 178.716 176.600 0.128 0.000 0.988 58 E CA 1.441 57.934 56.400 0.154 0.000 0.811 58 E CB -1.579 28.206 29.700 0.142 0.000 0.746 58 E HN 0.343 nan 8.360 nan 0.000 0.466 59 Y N 0.507 120.814 120.300 0.012 0.000 2.109 59 Y HA -0.167 4.383 4.550 0.000 0.000 0.285 59 Y C 2.050 177.789 175.900 -0.268 0.000 1.131 59 Y CA 2.115 60.110 58.100 -0.174 0.000 1.121 59 Y CB -0.693 37.585 38.460 -0.304 0.000 0.987 59 Y HN -0.030 nan 8.280 nan 0.000 0.495 60 W N 0.966 122.366 121.300 0.166 0.000 2.363 60 W HA -0.172 4.488 4.660 0.000 0.000 0.296 60 W C 2.156 178.660 176.519 -0.026 0.000 1.212 60 W CA 1.164 58.541 57.345 0.053 0.000 1.260 60 W CB -0.387 29.164 29.460 0.151 0.000 1.131 60 W HN 0.091 nan 8.180 nan 0.000 0.530 61 D N -0.547 119.957 120.400 0.173 0.000 2.117 61 D HA -0.109 4.531 4.640 0.000 0.000 0.198 61 D C 2.395 178.689 176.300 -0.009 0.000 0.982 61 D CA 1.799 55.855 54.000 0.092 0.000 0.828 61 D CB -1.038 39.815 40.800 0.088 0.000 0.967 61 D HN 0.223 nan 8.370 nan 0.000 0.464 62 G N 1.085 109.836 108.800 -0.082 0.000 2.421 62 G HA2 -0.224 3.736 3.960 0.000 0.000 0.216 62 G HA3 -0.224 3.736 3.960 0.000 0.000 0.216 62 G C 1.528 176.290 174.900 -0.230 0.000 1.171 62 G CA 0.453 45.463 45.100 -0.150 0.000 0.775 62 G HN 0.137 nan 8.290 nan 0.000 0.543 63 E N 0.494 120.472 120.200 -0.369 0.000 2.110 63 E HA -0.079 4.271 4.350 0.000 0.000 0.193 63 E C 2.734 179.218 176.600 -0.194 0.000 0.988 63 E CA 1.218 57.395 56.400 -0.371 0.000 0.804 63 E CB -0.731 28.637 29.700 -0.554 0.000 0.745 63 E HN 0.327 nan 8.360 nan 0.000 0.458 64 T N 1.136 115.643 114.554 -0.078 0.000 2.737 64 T HA -0.153 4.197 4.350 0.000 0.000 0.265 64 T C 1.952 176.584 174.700 -0.113 0.000 1.038 64 T CA 1.472 63.556 62.100 -0.027 0.000 1.144 64 T CB -0.090 68.835 68.868 0.096 0.000 0.866 64 T HN 0.176 nan 8.240 nan 0.000 0.434 65 R N 1.215 121.662 120.500 -0.089 0.000 2.080 65 R HA -0.107 4.233 4.340 0.000 0.000 0.236 65 R C 2.287 178.510 176.300 -0.128 0.000 1.137 65 R CA 1.623 57.668 56.100 -0.092 0.000 0.943 65 R CB -0.100 30.160 30.300 -0.068 0.000 0.846 65 R HN 0.298 nan 8.270 nan 0.000 0.431 66 K N -0.127 120.187 120.400 -0.142 0.000 2.057 66 K HA -0.106 4.214 4.320 0.000 0.000 0.207 66 K C 2.039 178.548 176.600 -0.151 0.000 1.049 66 K CA 1.413 57.628 56.287 -0.119 0.000 0.931 66 K CB -0.265 32.142 32.500 -0.155 0.000 0.714 66 K HN 0.096 nan 8.250 nan 0.000 0.440 67 V N 1.869 121.608 119.914 -0.293 0.000 2.515 67 V HA -0.224 3.896 4.120 0.000 0.000 0.250 67 V C 1.702 177.533 176.094 -0.439 0.000 1.058 67 V CA 1.709 63.787 62.300 -0.370 0.000 1.064 67 V CB -0.195 31.422 31.823 -0.343 0.000 0.675 67 V HN 0.259 nan 8.190 nan 0.000 0.461 68 K N 0.130 120.263 120.400 -0.445 0.000 2.097 68 K HA -0.009 4.311 4.320 0.000 0.000 0.205 68 K C 2.234 178.651 176.600 -0.305 0.000 1.050 68 K CA 1.289 57.324 56.287 -0.419 0.000 0.938 68 K CB -0.374 31.972 32.500 -0.256 0.000 0.718 68 K HN 0.527 nan 8.250 nan 0.000 0.442 69 A N 1.007 123.708 122.820 -0.198 0.000 1.972 69 A HA -0.182 4.138 4.320 0.000 0.000 0.219 69 A C 1.623 179.079 177.584 -0.215 0.000 1.169 69 A CA 1.459 53.397 52.037 -0.166 0.000 0.635 69 A CB -0.633 18.296 19.000 -0.117 0.000 0.810 69 A HN 0.252 nan 8.150 nan 0.000 0.446 70 H N 0.527 119.361 119.070 -0.393 0.000 2.321 70 H HA -0.109 4.447 4.556 0.000 0.000 0.300 70 H C 2.744 177.653 175.328 -0.698 0.000 1.087 70 H CA 2.050 57.800 56.048 -0.496 0.000 1.319 70 H CB -0.256 29.199 29.762 -0.511 0.000 1.379 70 H HN 0.656 nan 8.280 nan 0.000 0.501 71 S N 0.130 115.288 115.700 -0.904 0.000 2.399 71 S HA -0.187 4.283 4.470 0.000 0.000 0.231 71 S C 1.907 176.217 174.600 -0.483 0.000 1.022 71 S CA 0.996 58.432 58.200 -1.273 0.000 0.983 71 S CB -0.039 62.232 63.200 -1.548 0.000 0.803 71 S HN 0.324 nan 8.310 nan 0.000 0.480 72 Q N 1.035 120.641 119.800 -0.323 0.000 2.123 72 Q HA 0.003 4.343 4.340 0.000 0.000 0.199 72 Q C 2.372 178.313 176.000 -0.098 0.000 0.966 72 Q CA 1.731 57.437 55.803 -0.162 0.000 0.845 72 Q CB -1.317 27.339 28.738 -0.136 0.000 0.907 72 Q HN 0.660 nan 8.270 nan 0.000 0.439 73 T N 0.301 114.782 114.554 -0.122 0.000 2.708 73 T HA -0.140 4.210 4.350 0.000 0.000 0.266 73 T C 1.635 176.408 174.700 0.121 0.000 1.037 73 T CA 1.261 63.342 62.100 -0.031 0.000 1.146 73 T CB -0.303 68.517 68.868 -0.079 0.000 0.865 73 T HN 0.478 nan 8.240 nan 0.000 0.435 74 H N 0.260 119.322 119.070 -0.013 0.000 2.387 74 H HA -0.008 4.548 4.556 0.000 0.000 0.299 74 H C 2.757 178.126 175.328 0.068 0.000 1.090 74 H CA 1.045 57.152 56.048 0.097 0.000 1.332 74 H CB 0.097 29.960 29.762 0.168 0.000 1.386 74 H HN 0.172 nan 8.280 nan 0.000 0.516 75 R N 1.006 121.589 120.500 0.138 0.000 2.080 75 R HA -0.134 4.206 4.340 0.000 0.000 0.236 75 R C 2.176 178.501 176.300 0.042 0.000 1.137 75 R CA 1.673 57.819 56.100 0.078 0.000 0.943 75 R CB -0.346 29.969 30.300 0.026 0.000 0.846 75 R HN 0.087 nan 8.270 nan 0.000 0.431 76 V N 1.788 121.713 119.914 0.017 0.000 2.343 76 V HA -0.235 3.885 4.120 0.000 0.000 0.247 76 V C 1.801 177.865 176.094 -0.050 0.000 1.051 76 V CA 2.110 64.398 62.300 -0.020 0.000 1.036 76 V CB -0.576 31.230 31.823 -0.028 0.000 0.654 76 V HN 0.386 nan 8.190 nan 0.000 0.451 77 D N 0.197 120.588 120.400 -0.015 0.000 2.104 77 D HA -0.161 4.479 4.640 0.000 0.000 0.194 77 D C 2.135 178.358 176.300 -0.130 0.000 0.994 77 D CA 1.275 55.226 54.000 -0.082 0.000 0.830 77 D CB -0.364 40.457 40.800 0.034 0.000 0.959 77 D HN 0.333 nan 8.370 nan 0.000 0.452 78 L N 0.455 121.668 121.223 -0.016 0.000 2.079 78 L HA -0.139 4.201 4.340 0.000 0.000 0.210 78 L C 2.513 179.349 176.870 -0.055 0.000 1.081 78 L CA 1.538 56.390 54.840 0.020 0.000 0.752 78 L CB -0.580 41.547 42.059 0.113 0.000 0.896 78 L HN 0.109 nan 8.230 nan 0.000 0.433 79 G N -1.335 107.423 108.800 -0.071 0.000 2.404 79 G HA2 -0.209 3.751 3.960 0.000 0.000 0.215 79 G HA3 -0.209 3.751 3.960 0.000 0.000 0.215 79 G C 1.559 176.339 174.900 -0.200 0.000 1.174 79 G CA 1.109 46.152 45.100 -0.094 0.000 0.780 79 G HN 0.279 nan 8.290 nan 0.000 0.537 80 T N 1.617 115.994 114.554 -0.295 0.000 2.684 80 T HA -0.071 4.279 4.350 0.000 0.000 0.267 80 T C 2.431 176.655 174.700 -0.794 0.000 1.036 80 T CA 1.062 62.840 62.100 -0.538 0.000 1.148 80 T CB -0.244 68.270 68.868 -0.590 0.000 0.863 80 T HN 0.144 nan 8.240 nan 0.000 0.436 81 L N 0.408 121.233 121.223 -0.664 0.000 2.093 81 L HA -0.030 4.310 4.340 0.000 0.000 0.208 81 L C 2.863 179.543 176.870 -0.317 0.000 1.085 81 L CA 1.142 55.597 54.840 -0.642 0.000 0.755 81 L CB -0.529 40.919 42.059 -1.018 0.000 0.904 81 L HN 0.151 nan 8.230 nan 0.000 0.435 82 R N 0.397 120.757 120.500 -0.234 0.000 2.091 82 R HA -0.160 4.180 4.340 0.000 0.000 0.238 82 R C 2.212 178.484 176.300 -0.046 0.000 1.136 82 R CA 1.607 57.652 56.100 -0.092 0.000 0.959 82 R CB -0.412 29.855 30.300 -0.055 0.000 0.856 82 R HN 0.413 nan 8.270 nan 0.000 0.437 83 G N -0.284 108.449 108.800 -0.112 0.000 2.404 83 G HA2 -0.249 3.711 3.960 0.000 0.000 0.214 83 G HA3 -0.249 3.711 3.960 0.000 0.000 0.214 83 G C 0.996 175.912 174.900 0.027 0.000 1.189 83 G CA 0.452 45.521 45.100 -0.051 0.000 0.789 83 G HN 0.262 nan 8.290 nan 0.000 0.533 84 Y N 0.265 120.462 120.300 -0.173 0.000 2.139 84 Y HA -0.142 4.408 4.550 0.000 0.000 0.282 84 Y C 2.374 178.072 175.900 -0.336 0.000 1.179 84 Y CA 0.489 58.412 58.100 -0.295 0.000 1.161 84 Y CB -1.027 37.160 38.460 -0.455 0.000 0.970 84 Y HN 0.316 nan 8.280 nan 0.000 0.511 85 Y N -0.255 120.100 120.300 0.091 0.000 2.490 85 Y HA 0.081 4.631 4.550 0.000 0.000 0.281 85 Y C 0.964 176.892 175.900 0.046 0.000 1.174 85 Y CA 0.024 58.166 58.100 0.070 0.000 1.295 85 Y CB -0.613 37.900 38.460 0.089 0.000 1.062 85 Y HN 0.129 nan 8.280 nan 0.000 0.522 86 N N 1.562 120.338 118.700 0.126 0.000 2.696 86 N HA -0.240 4.500 4.740 0.000 0.000 0.256 86 N C -0.903 174.665 175.510 0.098 0.000 1.031 86 N CA 0.519 53.621 53.050 0.086 0.000 0.730 86 N CB -0.817 37.712 38.487 0.070 0.000 0.894 86 N HN 0.494 nan 8.380 nan 0.000 0.544 87 Q N -0.274 119.580 119.800 0.090 0.000 2.248 87 Q HA 0.494 4.834 4.340 0.000 0.000 0.263 87 Q C 0.112 176.163 176.000 0.085 0.000 1.007 87 Q CA -0.747 55.109 55.803 0.088 0.000 0.877 87 Q CB 1.510 30.270 28.738 0.036 0.000 1.315 87 Q HN 0.389 nan 8.270 nan 0.000 0.454 88 S N 0.280 116.047 115.700 0.111 0.000 2.576 88 S HA -0.040 4.431 4.470 0.000 0.000 0.272 88 S C 0.450 175.119 174.600 0.115 0.000 1.352 88 S CA 0.103 58.362 58.200 0.098 0.000 1.021 88 S CB 0.499 63.755 63.200 0.092 0.000 0.887 88 S HN 0.637 nan 8.310 nan 0.000 0.542 89 E N 1.752 122.002 120.200 0.083 0.000 2.478 89 E HA 0.132 4.482 4.350 0.000 0.000 0.194 89 E C 1.631 178.280 176.600 0.081 0.000 1.045 89 E CA 0.477 56.927 56.400 0.082 0.000 0.868 89 E CB -0.012 29.720 29.700 0.053 0.000 0.885 89 E HN 0.703 nan 8.360 nan 0.000 0.505 90 A N 1.272 124.135 122.820 0.072 0.000 2.132 90 A HA 0.172 4.492 4.320 0.000 0.000 0.213 90 A C 1.325 178.931 177.584 0.036 0.000 1.154 90 A CA 0.521 52.587 52.037 0.048 0.000 0.753 90 A CB 0.059 19.080 19.000 0.035 0.000 0.826 90 A HN 0.191 nan 8.150 nan 0.000 0.469 91 G N -0.522 108.313 108.800 0.058 0.000 2.425 91 G HA2 0.428 4.388 3.960 0.000 0.000 0.302 91 G HA3 0.428 4.388 3.960 0.000 0.000 0.302 91 G C -0.133 174.688 174.900 -0.133 0.000 1.159 91 G CA 0.237 45.307 45.100 -0.050 0.000 0.865 91 G HN 0.228 nan 8.290 nan 0.000 0.515 92 S N 0.286 115.830 115.700 -0.258 0.000 2.537 92 S HA 0.521 4.991 4.470 0.000 0.000 0.275 92 S C -0.358 173.938 174.600 -0.508 0.000 1.272 92 S CA -0.693 57.379 58.200 -0.215 0.000 1.050 92 S CB 0.295 63.420 63.200 -0.125 0.000 0.961 92 S HN 0.593 nan 8.310 nan 0.000 0.496 93 H N 1.487 120.552 119.070 -0.009 0.000 2.907 93 H HA 0.503 5.059 4.556 0.000 0.000 0.361 93 H C -0.776 174.525 175.328 -0.045 0.000 1.194 93 H CA -0.619 55.383 56.048 -0.077 0.000 1.152 93 H CB 1.897 31.647 29.762 -0.020 0.000 1.867 93 H HN 0.553 nan 8.280 nan 0.000 0.561 94 T N 1.858 116.406 114.554 -0.010 0.000 2.881 94 T HA 0.383 4.733 4.350 0.000 0.000 0.290 94 T C -0.244 174.486 174.700 0.050 0.000 1.000 94 T CA -0.791 61.317 62.100 0.013 0.000 0.978 94 T CB 1.438 70.282 68.868 -0.040 0.000 0.997 94 T HN 0.446 nan 8.240 nan 0.000 0.443 95 V N 1.613 121.567 119.914 0.067 0.000 2.555 95 V HA 0.760 4.880 4.120 0.000 0.000 0.302 95 V C -0.796 175.170 176.094 -0.214 0.000 1.038 95 V CA -0.893 61.383 62.300 -0.039 0.000 0.887 95 V CB 1.605 33.370 31.823 -0.098 0.000 0.991 95 V HN 0.860 nan 8.190 nan 0.000 0.434 96 Q N 2.781 122.392 119.800 -0.316 0.000 2.394 96 Q HA 0.712 5.052 4.340 0.000 0.000 0.273 96 Q C -0.911 174.876 176.000 -0.355 0.000 1.089 96 Q CA -0.763 54.938 55.803 -0.169 0.000 0.812 96 Q CB 3.326 32.060 28.738 -0.007 0.000 1.353 96 Q HN 0.850 nan 8.270 nan 0.000 0.438 97 R N 2.083 122.599 120.500 0.027 0.000 2.651 97 R HA 0.621 4.961 4.340 0.000 0.000 0.278 97 R C -1.813 174.675 176.300 0.314 0.000 1.010 97 R CA -0.579 55.602 56.100 0.134 0.000 0.896 97 R CB 1.788 32.284 30.300 0.326 0.000 1.211 97 R HN 0.638 nan 8.270 nan 0.000 0.456 98 M N 4.770 124.492 119.600 0.204 0.000 2.378 98 M HA 0.361 4.841 4.480 0.000 0.000 0.289 98 M C -2.144 174.256 176.300 0.166 0.000 1.136 98 M CA -0.568 54.740 55.300 0.014 0.000 0.917 98 M CB 1.967 34.481 32.600 -0.143 0.000 1.669 98 M HN 0.735 nan 8.290 nan 0.000 0.461 99 Y N 1.454 121.847 120.300 0.154 0.000 2.638 99 Y HA 0.939 5.489 4.550 0.000 0.000 0.335 99 Y C -0.578 175.530 175.900 0.347 0.000 1.155 99 Y CA -0.418 57.872 58.100 0.317 0.000 1.046 99 Y CB 0.992 39.742 38.460 0.483 0.000 1.303 99 Y HN 0.987 nan 8.280 nan 0.000 0.460 100 G N -0.702 108.563 108.800 0.775 0.000 2.327 100 G HA2 0.487 4.447 3.960 0.000 0.000 0.291 100 G HA3 0.487 4.447 3.960 0.000 0.000 0.291 100 G C -1.572 173.668 174.900 0.567 0.000 1.290 100 G CA -0.396 45.083 45.100 0.632 0.000 0.857 100 G HN 1.732 nan 8.290 nan 0.000 0.520 101 c N -1.102 117.761 118.600 0.437 0.000 3.090 101 c HA 0.926 5.497 4.570 0.000 0.000 0.305 101 c C -1.429 172.827 174.090 0.277 0.000 1.292 101 c CA -1.158 55.393 56.329 0.371 0.000 1.482 101 c CB 1.722 44.421 42.510 0.314 0.000 1.897 101 c HN 0.767 nan 8.230 nan 0.000 0.469 102 D N 0.880 121.377 120.400 0.161 0.000 2.481 102 D HA 0.650 5.290 4.640 0.000 0.000 0.244 102 D C -0.406 175.874 176.300 -0.034 0.000 1.057 102 D CA -0.127 53.927 54.000 0.089 0.000 0.848 102 D CB 2.160 43.007 40.800 0.078 0.000 1.388 102 D HN 0.897 nan 8.370 nan 0.000 0.475 103 V N -1.030 118.902 119.914 0.030 0.000 2.581 103 V HA 0.938 5.058 4.120 0.000 0.000 0.303 103 V C 0.722 176.846 176.094 0.050 0.000 1.041 103 V CA -0.780 61.528 62.300 0.013 0.000 0.907 103 V CB 1.396 33.227 31.823 0.013 0.000 0.994 103 V HN 0.488 nan 8.190 nan 0.000 0.442 104 G N 2.024 110.842 108.800 0.029 0.000 2.563 104 G HA2 0.380 4.340 3.960 0.000 0.000 0.283 104 G HA3 0.380 4.340 3.960 0.000 0.000 0.283 104 G C 1.080 176.043 174.900 0.105 0.000 1.309 104 G CA 0.089 45.210 45.100 0.035 0.000 1.022 104 G HN 1.435 nan 8.290 nan 0.000 0.501 105 S N -0.392 115.345 115.700 0.062 0.000 2.400 105 S HA -0.191 4.279 4.470 0.000 0.000 0.232 105 S C 1.563 176.230 174.600 0.112 0.000 1.025 105 S CA 1.875 60.116 58.200 0.069 0.000 0.993 105 S CB -0.342 62.870 63.200 0.020 0.000 0.808 105 S HN 0.668 nan 8.310 nan 0.000 0.478 106 D N -1.483 118.986 120.400 0.114 0.000 2.378 106 D HA -0.121 4.519 4.640 0.000 0.000 0.227 106 D C 0.460 176.925 176.300 0.275 0.000 1.012 106 D CA 0.073 54.156 54.000 0.138 0.000 0.905 106 D CB -0.859 39.998 40.800 0.094 0.000 0.895 106 D HN 0.522 nan 8.370 nan 0.000 0.532 107 W N 0.761 122.080 121.300 0.032 0.000 2.869 107 W HA -0.249 4.411 4.660 0.000 0.000 0.285 107 W C -0.433 176.111 176.519 0.042 0.000 1.098 107 W CA -0.202 57.169 57.345 0.044 0.000 0.571 107 W CB -1.784 27.695 29.460 0.030 0.000 2.131 107 W HN 0.034 nan 8.180 nan 0.000 1.367 108 R N 0.088 120.676 120.500 0.146 0.000 2.643 108 R HA 0.449 4.789 4.340 0.000 0.000 0.272 108 R C 0.265 176.607 176.300 0.071 0.000 0.995 108 R CA -0.907 55.243 56.100 0.084 0.000 1.032 108 R CB 0.461 30.820 30.300 0.098 0.000 1.126 108 R HN -0.133 nan 8.270 nan 0.000 0.505 109 F N 1.986 121.913 119.950 -0.038 0.000 2.623 109 F HA -0.133 4.395 4.527 0.000 0.000 0.386 109 F C 0.544 176.338 175.800 -0.009 0.000 1.068 109 F CA 0.388 58.368 58.000 -0.033 0.000 1.265 109 F CB 0.444 39.416 39.000 -0.046 0.000 1.026 109 F HN 0.405 nan 8.300 nan 0.000 0.568 110 L N 5.851 126.521 121.223 -0.922 0.000 2.515 110 L HA 0.405 4.745 4.340 0.000 0.000 0.202 110 L C 0.008 176.231 176.870 -1.078 0.000 1.056 110 L CA 0.857 55.277 54.840 -0.700 0.000 0.847 110 L CB -0.190 41.678 42.059 -0.320 0.000 1.131 110 L HN 0.793 nan 8.230 nan 0.000 0.484 111 R N -1.606 118.134 120.500 -1.267 0.000 2.728 111 R HA 0.630 4.970 4.340 0.000 0.000 0.274 111 R C -1.014 175.075 176.300 -0.351 0.000 1.032 111 R CA -0.497 55.113 56.100 -0.818 0.000 0.866 111 R CB 0.426 30.431 30.300 -0.490 0.000 1.263 111 R HN 0.037 nan 8.270 nan 0.000 0.475 112 G N 0.569 109.335 108.800 -0.058 0.000 2.498 112 G HA2 0.724 4.684 3.960 0.000 0.000 0.312 112 G HA3 0.724 4.684 3.960 0.000 0.000 0.312 112 G C -1.812 172.985 174.900 -0.172 0.000 1.230 112 G CA -0.735 44.438 45.100 0.122 0.000 0.968 112 G HN 0.374 nan 8.290 nan 0.000 0.481 113 Y N -1.165 119.297 120.300 0.270 0.000 2.562 113 Y HA 0.640 5.190 4.550 0.000 0.000 0.345 113 Y C -0.439 175.705 175.900 0.406 0.000 1.045 113 Y CA -0.953 57.309 58.100 0.271 0.000 1.028 113 Y CB 2.901 41.492 38.460 0.219 0.000 1.297 113 Y HN 0.788 nan 8.280 nan 0.000 0.463 114 H N 1.572 120.915 119.070 0.455 0.000 3.243 114 H HA 0.336 4.892 4.556 0.000 0.000 0.330 114 H C -1.681 173.962 175.328 0.524 0.000 1.269 114 H CA -0.522 55.817 56.048 0.484 0.000 1.632 114 H CB 0.689 30.677 29.762 0.377 0.000 1.982 114 H HN 0.675 nan 8.280 nan 0.000 0.536 115 Q N 3.276 123.261 119.800 0.308 0.000 2.451 115 Q HA 0.406 4.746 4.340 0.000 0.000 0.281 115 Q C -1.574 174.648 176.000 0.370 0.000 1.099 115 Q CA -1.271 54.764 55.803 0.386 0.000 0.806 115 Q CB 2.936 31.878 28.738 0.340 0.000 1.419 115 Q HN 0.453 nan 8.270 nan 0.000 0.427 116 Y N -0.355 120.133 120.300 0.313 0.000 2.524 116 Y HA 0.714 5.264 4.550 0.000 0.000 0.347 116 Y C -1.540 174.547 175.900 0.311 0.000 1.005 116 Y CA -0.458 57.825 58.100 0.305 0.000 1.025 116 Y CB 2.559 41.245 38.460 0.376 0.000 1.275 116 Y HN 0.959 nan 8.280 nan 0.000 0.460 117 A N 3.563 126.550 122.820 0.279 0.000 2.498 117 A HA 0.682 5.002 4.320 0.000 0.000 0.298 117 A C -2.581 175.189 177.584 0.310 0.000 1.075 117 A CA -0.584 51.644 52.037 0.319 0.000 0.714 117 A CB 1.260 20.360 19.000 0.168 0.000 1.299 117 A HN 0.654 nan 8.150 nan 0.000 0.407 118 Y N 1.067 121.467 120.300 0.168 0.000 2.361 118 Y HA 0.439 4.989 4.550 0.000 0.000 0.337 118 Y C -0.249 175.663 175.900 0.021 0.000 0.965 118 Y CA -0.943 57.189 58.100 0.054 0.000 1.091 118 Y CB 1.327 39.782 38.460 -0.008 0.000 1.182 118 Y HN 0.881 nan 8.280 nan 0.000 0.450 119 D N 4.525 124.642 120.400 -0.471 0.000 2.701 119 D HA -0.192 4.448 4.640 0.000 0.000 0.235 119 D C 1.154 177.368 176.300 -0.142 0.000 1.155 119 D CA 2.023 55.806 54.000 -0.362 0.000 0.649 119 D CB -1.101 39.403 40.800 -0.494 0.000 1.050 119 D HN 1.283 nan 8.370 nan 0.000 0.425 120 G N -0.761 108.004 108.800 -0.059 0.000 2.148 120 G HA2 -0.359 3.601 3.960 0.000 0.000 0.254 120 G HA3 -0.359 3.601 3.960 0.000 0.000 0.254 120 G C 0.242 175.162 174.900 0.032 0.000 0.981 120 G CA 0.792 45.887 45.100 -0.008 0.000 0.670 120 G HN 0.509 nan 8.290 nan 0.000 0.528 121 K N 0.394 120.834 120.400 0.067 0.000 2.375 121 K HA 0.441 4.761 4.320 0.000 0.000 0.249 121 K C -0.769 175.946 176.600 0.193 0.000 0.942 121 K CA -1.154 55.199 56.287 0.109 0.000 0.806 121 K CB 1.357 33.912 32.500 0.092 0.000 1.227 121 K HN 0.034 nan 8.250 nan 0.000 0.430 122 D N 1.501 122.011 120.400 0.183 0.000 2.571 122 D HA -0.126 4.514 4.640 0.000 0.000 0.231 122 D C -0.081 176.403 176.300 0.306 0.000 1.133 122 D CA 0.845 54.983 54.000 0.230 0.000 0.862 122 D CB 0.384 41.287 40.800 0.173 0.000 1.179 122 D HN 0.486 nan 8.370 nan 0.000 0.474 123 Y N 2.323 122.765 120.300 0.237 0.000 2.891 123 Y HA 0.395 4.945 4.550 0.000 0.000 0.228 123 Y C 0.042 176.035 175.900 0.155 0.000 1.000 123 Y CA -0.041 58.196 58.100 0.227 0.000 1.491 123 Y CB 0.611 39.263 38.460 0.320 0.000 1.394 123 Y HN 0.419 nan 8.280 nan 0.000 0.477 124 I N 0.951 121.667 120.570 0.243 0.000 2.722 124 I HA 0.681 4.851 4.170 0.000 0.000 0.295 124 I C -1.803 174.576 176.117 0.438 0.000 1.161 124 I CA -0.986 60.400 61.300 0.142 0.000 1.032 124 I CB 2.032 39.951 38.000 -0.135 0.000 1.244 124 I HN 0.249 nan 8.210 nan 0.000 0.421 125 A N 6.218 129.329 122.820 0.485 0.000 2.515 125 A HA 0.660 4.980 4.320 0.000 0.000 0.298 125 A C -1.773 176.143 177.584 0.553 0.000 1.059 125 A CA -0.544 51.818 52.037 0.542 0.000 0.698 125 A CB 1.698 20.912 19.000 0.356 0.000 1.289 125 A HN 0.639 nan 8.150 nan 0.000 0.404 126 L N 1.753 123.226 121.223 0.418 0.000 2.360 126 L HA 0.345 4.685 4.340 0.000 0.000 0.276 126 L C 0.459 177.311 176.870 -0.031 0.000 1.121 126 L CA 0.348 55.111 54.840 -0.129 0.000 0.845 126 L CB 0.166 42.084 42.059 -0.235 0.000 1.143 126 L HN 0.702 nan 8.230 nan 0.000 0.452 127 K N 3.230 123.559 120.400 -0.118 0.000 2.149 127 K HA 0.009 4.329 4.320 0.000 0.000 0.245 127 K C 0.840 177.396 176.600 -0.072 0.000 1.024 127 K CA 0.002 56.261 56.287 -0.047 0.000 0.899 127 K CB 0.572 33.044 32.500 -0.047 0.000 1.038 127 K HN 0.721 nan 8.250 nan 0.000 0.496 128 E N 1.242 121.412 120.200 -0.049 0.000 2.209 128 E HA -0.231 4.119 4.350 0.000 0.000 0.196 128 E C 0.791 177.359 176.600 -0.053 0.000 0.993 128 E CA 1.932 58.288 56.400 -0.073 0.000 0.819 128 E CB 0.067 29.730 29.700 -0.061 0.000 0.745 128 E HN 0.595 nan 8.360 nan 0.000 0.477 129 D N -0.012 120.358 120.400 -0.051 0.000 2.371 129 D HA -0.142 4.498 4.640 0.000 0.000 0.221 129 D C 0.921 177.179 176.300 -0.069 0.000 0.986 129 D CA 0.386 54.360 54.000 -0.042 0.000 0.899 129 D CB -0.322 40.454 40.800 -0.040 0.000 0.902 129 D HN 0.352 nan 8.370 nan 0.000 0.530 130 L N -1.497 119.659 121.223 -0.112 0.000 4.001 130 L HA -0.317 4.023 4.340 0.000 0.000 0.413 130 L C 0.954 177.701 176.870 -0.206 0.000 1.185 130 L CA 0.558 55.298 54.840 -0.166 0.000 0.963 130 L CB -1.597 40.401 42.059 -0.103 0.000 1.976 130 L HN 0.248 nan 8.230 nan 0.000 0.939 131 R N -1.212 119.164 120.500 -0.206 0.000 2.576 131 R HA 0.186 4.526 4.340 0.000 0.000 0.237 131 R C 0.702 176.885 176.300 -0.195 0.000 0.917 131 R CA 0.754 56.756 56.100 -0.163 0.000 1.002 131 R CB 0.953 31.208 30.300 -0.074 0.000 1.428 131 R HN 0.449 nan 8.270 nan 0.000 0.603 132 S N -0.786 114.766 115.700 -0.247 0.000 2.638 132 S HA 0.584 5.054 4.470 0.000 0.000 0.302 132 S C -1.165 173.247 174.600 -0.312 0.000 1.096 132 S CA -0.901 57.197 58.200 -0.170 0.000 0.953 132 S CB 1.402 64.585 63.200 -0.029 0.000 1.107 132 S HN 0.160 nan 8.310 nan 0.000 0.503 133 W N 0.200 121.542 121.300 0.071 0.000 2.689 133 W HA 0.572 5.232 4.660 0.000 0.000 0.340 133 W C -0.410 176.129 176.519 0.033 0.000 1.060 133 W CA -0.598 56.796 57.345 0.081 0.000 1.218 133 W CB 1.863 31.377 29.460 0.090 0.000 1.410 133 W HN 0.528 nan 8.180 nan 0.000 0.528 134 T N 2.699 117.435 114.554 0.302 0.000 2.770 134 T HA 0.596 4.946 4.350 0.000 0.000 0.297 134 T C -0.294 174.473 174.700 0.112 0.000 0.997 134 T CA -0.402 61.795 62.100 0.162 0.000 0.949 134 T CB 0.427 69.380 68.868 0.141 0.000 0.941 134 T HN 0.472 nan 8.240 nan 0.000 0.457 135 A N 2.311 125.132 122.820 0.001 0.000 2.271 135 A HA 0.744 5.064 4.320 0.000 0.000 0.317 135 A C 1.285 178.802 177.584 -0.112 0.000 1.245 135 A CA -0.662 51.290 52.037 -0.141 0.000 0.857 135 A CB 0.582 19.431 19.000 -0.250 0.000 1.175 135 A HN 0.910 nan 8.150 nan 0.000 0.512 136 A N 2.284 125.035 122.820 -0.115 0.000 2.014 136 A HA 0.295 4.615 4.320 0.000 0.000 0.218 136 A C 0.737 178.299 177.584 -0.035 0.000 1.163 136 A CA 1.743 53.759 52.037 -0.035 0.000 0.652 136 A CB -0.318 18.701 19.000 0.032 0.000 0.808 136 A HN 0.926 nan 8.150 nan 0.000 0.449 137 D N -4.268 116.076 120.400 -0.094 0.000 2.825 137 D HA 0.312 4.952 4.640 0.000 0.000 0.327 137 D C 0.430 176.639 176.300 -0.152 0.000 1.277 137 D CA -0.640 53.324 54.000 -0.059 0.000 0.950 137 D CB -0.193 40.640 40.800 0.055 0.000 1.438 137 D HN -0.170 nan 8.370 nan 0.000 0.526 138 M N -0.068 119.452 119.600 -0.134 0.000 2.394 138 M HA 0.178 4.658 4.480 0.000 0.000 0.264 138 M C 1.844 177.950 176.300 -0.323 0.000 1.073 138 M CA 1.190 56.371 55.300 -0.199 0.000 1.111 138 M CB -1.401 31.113 32.600 -0.144 0.000 1.401 138 M HN 0.642 nan 8.290 nan 0.000 0.448 139 A N 0.603 123.209 122.820 -0.358 0.000 1.873 139 A HA 0.078 4.398 4.320 0.000 0.000 0.215 139 A C 2.454 179.757 177.584 -0.468 0.000 1.186 139 A CA 1.890 53.625 52.037 -0.503 0.000 0.616 139 A CB -0.900 17.785 19.000 -0.525 0.000 0.823 139 A HN 0.438 nan 8.150 nan 0.000 0.442 140 A N -1.274 121.195 122.820 -0.585 0.000 1.972 140 A HA -0.187 4.133 4.320 0.000 0.000 0.219 140 A C 2.106 179.307 177.584 -0.637 0.000 1.169 140 A CA 1.618 53.070 52.037 -0.975 0.000 0.635 140 A CB -0.465 17.879 19.000 -1.093 0.000 0.810 140 A HN 0.514 nan 8.150 nan 0.000 0.446 141 Q N -0.395 119.112 119.800 -0.488 0.000 2.124 141 Q HA -0.159 4.181 4.340 0.000 0.000 0.202 141 Q C 2.441 178.112 176.000 -0.547 0.000 0.977 141 Q CA 2.211 57.723 55.803 -0.484 0.000 0.850 141 Q CB -0.750 27.787 28.738 -0.334 0.000 0.901 141 Q HN 0.903 nan 8.270 nan 0.000 0.429 142 T N -2.374 111.913 114.554 -0.446 0.000 2.821 142 T HA -0.091 4.259 4.350 0.000 0.000 0.267 142 T C 1.953 176.423 174.700 -0.383 0.000 1.046 142 T CA 1.713 63.604 62.100 -0.349 0.000 1.139 142 T CB -0.464 68.093 68.868 -0.518 0.000 0.871 142 T HN 0.091 nan 8.240 nan 0.000 0.454 143 T N 1.634 115.887 114.554 -0.501 0.000 2.708 143 T HA -0.035 4.315 4.350 0.000 0.000 0.266 143 T C 1.879 176.061 174.700 -0.864 0.000 1.037 143 T CA 1.602 63.287 62.100 -0.691 0.000 1.146 143 T CB -0.326 68.077 68.868 -0.776 0.000 0.865 143 T HN 0.560 nan 8.240 nan 0.000 0.435 144 K N 0.290 120.246 120.400 -0.740 0.000 2.032 144 K HA -0.207 4.113 4.320 0.000 0.000 0.209 144 K C 2.090 178.464 176.600 -0.375 0.000 1.048 144 K CA 1.761 57.679 56.287 -0.615 0.000 0.927 144 K CB -0.248 31.964 32.500 -0.481 0.000 0.712 144 K HN 0.549 nan 8.250 nan 0.000 0.441 145 H N -0.260 118.674 119.070 -0.228 0.000 2.352 145 H HA -0.121 4.435 4.556 0.000 0.000 0.299 145 H C 2.159 177.419 175.328 -0.113 0.000 1.097 145 H CA 1.855 57.820 56.048 -0.138 0.000 1.311 145 H CB 0.101 29.781 29.762 -0.137 0.000 1.377 145 H HN 0.221 nan 8.280 nan 0.000 0.504 146 K N 0.096 120.472 120.400 -0.040 0.000 2.057 146 K HA -0.164 4.157 4.320 0.000 0.000 0.206 146 K C 1.394 178.070 176.600 0.127 0.000 1.050 146 K CA 1.333 57.624 56.287 0.007 0.000 0.935 146 K CB 0.016 32.498 32.500 -0.029 0.000 0.715 146 K HN 0.268 nan 8.250 nan 0.000 0.439 147 W N 1.835 123.000 121.300 -0.224 0.000 2.467 147 W HA 0.011 4.671 4.660 0.000 0.000 0.275 147 W C 1.669 178.126 176.519 -0.103 0.000 1.239 147 W CA 0.529 57.726 57.345 -0.246 0.000 1.266 147 W CB -0.423 28.684 29.460 -0.587 0.000 1.112 147 W HN 0.261 nan 8.180 nan 0.000 0.576 148 E N -0.018 120.263 120.200 0.135 0.000 2.072 148 E HA -0.105 4.245 4.350 0.000 0.000 0.190 148 E C 2.358 178.874 176.600 -0.140 0.000 0.982 148 E CA 1.383 57.848 56.400 0.108 0.000 0.803 148 E CB -0.411 29.369 29.700 0.132 0.000 0.755 148 E HN 0.090 nan 8.360 nan 0.000 0.453 149 A N 1.300 124.047 122.820 -0.122 0.000 1.933 149 A HA -0.042 4.278 4.320 0.000 0.000 0.218 149 A C 2.263 179.648 177.584 -0.332 0.000 1.175 149 A CA 1.550 53.453 52.037 -0.223 0.000 0.628 149 A CB -0.376 18.576 19.000 -0.080 0.000 0.814 149 A HN 0.265 nan 8.150 nan 0.000 0.444 150 A N -2.240 120.484 122.820 -0.160 0.000 2.251 150 A HA 0.209 4.529 4.320 0.000 0.000 0.209 150 A C 0.654 178.230 177.584 -0.015 0.000 1.187 150 A CA 0.514 52.508 52.037 -0.072 0.000 0.823 150 A CB -0.515 18.479 19.000 -0.009 0.000 0.846 150 A HN 0.614 nan 8.150 nan 0.000 0.486 151 H N -1.803 117.311 119.070 0.074 0.000 2.770 151 H HA -0.136 4.420 4.556 0.000 0.000 0.309 151 H C 1.195 176.552 175.328 0.048 0.000 1.206 151 H CA 0.629 56.721 56.048 0.074 0.000 1.147 151 H CB -2.124 27.658 29.762 0.033 0.000 1.422 151 H HN 0.286 nan 8.280 nan 0.000 0.420 152 V N -0.118 119.865 119.914 0.115 0.000 2.407 152 V HA -0.287 3.833 4.120 0.000 0.000 0.248 152 V C 2.652 178.804 176.094 0.098 0.000 1.055 152 V CA 2.097 64.390 62.300 -0.012 0.000 1.049 152 V CB -0.603 31.033 31.823 -0.311 0.000 0.662 152 V HN 0.720 nan 8.190 nan 0.000 0.455 153 A N -0.613 122.374 122.820 0.278 0.000 1.883 153 A HA -0.284 4.036 4.320 0.000 0.000 0.217 153 A C 2.238 179.806 177.584 -0.026 0.000 1.186 153 A CA 2.052 54.120 52.037 0.052 0.000 0.624 153 A CB -0.520 18.451 19.000 -0.048 0.000 0.822 153 A HN 0.590 nan 8.150 nan 0.000 0.444 154 E N -0.593 119.624 120.200 0.029 0.000 2.058 154 E HA -0.259 4.091 4.350 0.000 0.000 0.194 154 E C 2.346 178.924 176.600 -0.037 0.000 0.997 154 E CA 1.580 57.973 56.400 -0.011 0.000 0.801 154 E CB -0.163 29.539 29.700 0.003 0.000 0.746 154 E HN 0.760 nan 8.360 nan 0.000 0.450 155 Q N 0.121 119.900 119.800 -0.035 0.000 2.084 155 Q HA -0.160 4.180 4.340 0.000 0.000 0.202 155 Q C 2.388 178.345 176.000 -0.072 0.000 0.978 155 Q CA 1.080 56.845 55.803 -0.063 0.000 0.844 155 Q CB -0.065 28.616 28.738 -0.094 0.000 0.898 155 Q HN 0.314 nan 8.270 nan 0.000 0.426 156 L N 0.044 121.202 121.223 -0.108 0.000 2.056 156 L HA -0.178 4.162 4.340 0.000 0.000 0.207 156 L C 2.664 179.522 176.870 -0.021 0.000 1.078 156 L CA 1.087 55.865 54.840 -0.104 0.000 0.749 156 L CB -0.364 41.565 42.059 -0.216 0.000 0.901 156 L HN 0.182 nan 8.230 nan 0.000 0.433 157 R N 0.256 120.712 120.500 -0.073 0.000 2.103 157 R HA -0.226 4.114 4.340 0.000 0.000 0.242 157 R C 2.314 178.547 176.300 -0.112 0.000 1.142 157 R CA 1.640 57.678 56.100 -0.102 0.000 0.960 157 R CB -0.287 29.942 30.300 -0.120 0.000 0.858 157 R HN 0.366 nan 8.270 nan 0.000 0.439 158 A N -0.087 122.692 122.820 -0.068 0.000 1.908 158 A HA -0.238 4.082 4.320 0.000 0.000 0.218 158 A C 2.018 179.592 177.584 -0.017 0.000 1.181 158 A CA 1.540 53.543 52.037 -0.057 0.000 0.627 158 A CB -0.878 18.104 19.000 -0.029 0.000 0.818 158 A HN 0.655 nan 8.150 nan 0.000 0.445 159 Y N 0.505 120.757 120.300 -0.081 0.000 2.133 159 Y HA -0.102 4.448 4.550 0.000 0.000 0.287 159 Y C 1.931 177.831 175.900 -0.000 0.000 1.134 159 Y CA 1.814 59.892 58.100 -0.035 0.000 1.133 159 Y CB -0.440 37.985 38.460 -0.058 0.000 0.987 159 Y HN 0.187 nan 8.280 nan 0.000 0.502 160 L N 0.152 121.308 121.223 -0.113 0.000 2.079 160 L HA -0.205 4.136 4.340 0.000 0.000 0.210 160 L C 2.198 178.941 176.870 -0.212 0.000 1.081 160 L CA 1.912 56.674 54.840 -0.129 0.000 0.752 160 L CB -0.515 41.597 42.059 0.088 0.000 0.896 160 L HN 0.295 nan 8.230 nan 0.000 0.433 161 E N -0.674 119.285 120.200 -0.402 0.000 2.318 161 E HA -0.006 4.345 4.350 0.000 0.000 0.193 161 E C 1.761 178.162 176.600 -0.331 0.000 0.998 161 E CA 0.527 56.522 56.400 -0.676 0.000 0.859 161 E CB 0.226 29.463 29.700 -0.770 0.000 0.812 161 E HN 0.537 nan 8.360 nan 0.000 0.492 162 G N 0.240 108.906 108.800 -0.223 0.000 2.495 162 G HA2 -0.079 3.881 3.960 0.000 0.000 0.219 162 G HA3 -0.079 3.881 3.960 0.000 0.000 0.219 162 G C 1.377 176.217 174.900 -0.100 0.000 1.875 162 G CA 0.380 45.398 45.100 -0.137 0.000 0.757 162 G HN 0.031 nan 8.290 nan 0.000 0.682 163 T N 0.704 115.228 114.554 -0.050 0.000 2.653 163 T HA -0.285 4.065 4.350 0.000 0.000 0.268 163 T C 2.298 177.020 174.700 0.037 0.000 1.035 163 T CA 1.708 63.858 62.100 0.084 0.000 1.154 163 T CB -0.770 68.227 68.868 0.214 0.000 0.862 163 T HN 0.370 nan 8.240 nan 0.000 0.441 164 c N 1.036 119.413 118.600 -0.371 0.000 2.388 164 c HA -0.100 4.470 4.570 0.000 0.000 0.277 164 c C 2.806 176.895 174.090 -0.002 0.000 1.210 164 c CA 0.954 57.120 56.329 -0.271 0.000 1.743 164 c CB -1.267 40.960 42.510 -0.473 0.000 2.047 164 c HN 0.424 nan 8.230 nan 0.000 0.458 165 V N 0.655 120.545 119.914 -0.039 0.000 2.407 165 V HA -0.199 3.921 4.120 0.000 0.000 0.248 165 V C 2.381 178.384 176.094 -0.150 0.000 1.055 165 V CA 2.400 64.672 62.300 -0.048 0.000 1.049 165 V CB -0.798 31.016 31.823 -0.014 0.000 0.662 165 V HN 0.621 nan 8.190 nan 0.000 0.455 166 E N -1.178 118.939 120.200 -0.139 0.000 2.077 166 E HA -0.250 4.100 4.350 0.000 0.000 0.193 166 E C 2.043 178.424 176.600 -0.365 0.000 0.989 166 E CA 1.786 58.031 56.400 -0.257 0.000 0.800 166 E CB -0.211 29.356 29.700 -0.222 0.000 0.746 166 E HN 0.719 nan 8.360 nan 0.000 0.452 167 W N 0.635 121.787 121.300 -0.247 0.000 2.418 167 W HA -0.071 4.589 4.660 0.000 0.000 0.292 167 W C 2.142 178.306 176.519 -0.592 0.000 1.213 167 W CA 0.180 57.260 57.345 -0.440 0.000 1.283 167 W CB -0.443 28.842 29.460 -0.292 0.000 1.119 167 W HN 0.122 nan 8.180 nan 0.000 0.542 168 L N 1.229 122.407 121.223 -0.076 0.000 2.012 168 L HA -0.176 4.164 4.340 0.000 0.000 0.210 168 L C 2.277 179.040 176.870 -0.178 0.000 1.073 168 L CA 1.955 56.779 54.840 -0.027 0.000 0.748 168 L CB -0.864 41.214 42.059 0.032 0.000 0.891 168 L HN -0.057 nan 8.230 nan 0.000 0.431 169 R N -0.817 119.473 120.500 -0.351 0.000 2.081 169 R HA -0.167 4.173 4.340 0.000 0.000 0.235 169 R C 2.472 178.619 176.300 -0.255 0.000 1.131 169 R CA 1.549 57.354 56.100 -0.492 0.000 0.960 169 R CB -0.454 29.279 30.300 -0.945 0.000 0.856 169 R HN 0.436 nan 8.270 nan 0.000 0.436 170 R N 0.231 120.524 120.500 -0.346 0.000 2.073 170 R HA -0.185 4.156 4.340 0.000 0.000 0.234 170 R C 1.814 178.033 176.300 -0.135 0.000 1.134 170 R CA 1.664 57.585 56.100 -0.298 0.000 0.952 170 R CB -0.271 29.706 30.300 -0.539 0.000 0.850 170 R HN 0.184 nan 8.270 nan 0.000 0.433 171 Y N 1.087 121.338 120.300 -0.082 0.000 2.181 171 Y HA -0.162 4.388 4.550 0.000 0.000 0.288 171 Y C 2.258 177.914 175.900 -0.406 0.000 1.146 171 Y CA 0.919 58.905 58.100 -0.190 0.000 1.164 171 Y CB -0.734 37.589 38.460 -0.229 0.000 0.982 171 Y HN 0.049 nan 8.280 nan 0.000 0.515 172 L N -0.144 120.992 121.223 -0.144 0.000 2.079 172 L HA -0.239 4.101 4.340 0.000 0.000 0.210 172 L C 2.534 179.321 176.870 -0.138 0.000 1.081 172 L CA 1.863 56.584 54.840 -0.198 0.000 0.752 172 L CB -0.455 41.568 42.059 -0.059 0.000 0.896 172 L HN 0.274 nan 8.230 nan 0.000 0.433 173 E N 0.157 120.343 120.200 -0.023 0.000 2.028 173 E HA -0.203 4.147 4.350 0.000 0.000 0.190 173 E C 1.925 178.494 176.600 -0.051 0.000 0.984 173 E CA 1.107 57.501 56.400 -0.010 0.000 0.800 173 E CB 0.123 29.854 29.700 0.051 0.000 0.758 173 E HN 0.416 nan 8.360 nan 0.000 0.448 174 N N 0.028 118.709 118.700 -0.032 0.000 2.149 174 N HA -0.108 4.632 4.740 0.000 0.000 0.188 174 N C 1.330 176.829 175.510 -0.019 0.000 1.019 174 N CA 1.455 54.522 53.050 0.028 0.000 0.857 174 N CB -0.356 38.221 38.487 0.150 0.000 0.997 174 N HN 0.230 nan 8.380 nan 0.000 0.426 175 G N 0.544 109.172 108.800 -0.287 0.000 3.707 175 G HA2 0.026 3.986 3.960 0.000 0.000 0.286 175 G HA3 0.026 3.986 3.960 0.000 0.000 0.286 175 G C 1.105 175.782 174.900 -0.372 0.000 1.112 175 G CA -0.240 44.569 45.100 -0.486 0.000 0.861 175 G HN 0.373 nan 8.290 nan 0.000 0.534 176 K N 0.461 120.732 120.400 -0.214 0.000 2.160 176 K HA -0.151 4.169 4.320 0.000 0.000 0.206 176 K C 1.454 177.995 176.600 -0.099 0.000 1.047 176 K CA 1.328 57.525 56.287 -0.151 0.000 0.930 176 K CB -0.024 32.416 32.500 -0.100 0.000 0.720 176 K HN 0.105 nan 8.250 nan 0.000 0.450 177 E N 0.849 121.010 120.200 -0.065 0.000 2.160 177 E HA -0.154 4.196 4.350 0.000 0.000 0.195 177 E C 2.058 178.638 176.600 -0.033 0.000 0.991 177 E CA 2.075 58.458 56.400 -0.029 0.000 0.810 177 E CB -0.253 29.449 29.700 0.002 0.000 0.742 177 E HN 0.792 nan 8.360 nan 0.000 0.466 178 T N -2.124 112.392 114.554 -0.063 0.000 3.114 178 T HA 0.160 4.510 4.350 0.000 0.000 0.240 178 T C 2.205 176.829 174.700 -0.127 0.000 0.983 178 T CA -0.180 61.869 62.100 -0.085 0.000 1.151 178 T CB -0.574 68.269 68.868 -0.041 0.000 0.974 178 T HN 0.003 nan 8.240 nan 0.000 0.442 179 L N 0.854 121.974 121.223 -0.173 0.000 2.187 179 L HA 0.007 4.347 4.340 0.000 0.000 0.213 179 L C 2.422 179.300 176.870 0.013 0.000 1.100 179 L CA 1.345 56.113 54.840 -0.119 0.000 0.765 179 L CB -0.615 41.239 42.059 -0.342 0.000 0.904 179 L HN 0.356 nan 8.230 nan 0.000 0.437 180 Q N -0.500 119.285 119.800 -0.025 0.000 2.188 180 Q HA 0.149 4.489 4.340 0.000 0.000 0.212 180 Q C 0.242 176.291 176.000 0.082 0.000 0.846 180 Q CA -0.141 55.690 55.803 0.047 0.000 0.989 180 Q CB 0.717 29.433 28.738 -0.037 0.000 1.114 180 Q HN 0.269 nan 8.270 nan 0.000 0.488 181 R N 1.230 121.782 120.500 0.087 0.000 2.514 181 R HA 0.319 4.659 4.340 0.000 0.000 0.301 181 R C -0.729 175.690 176.300 0.197 0.000 0.962 181 R CA -0.130 56.030 56.100 0.100 0.000 0.882 181 R CB 1.216 31.544 30.300 0.048 0.000 1.143 181 R HN -0.016 nan 8.270 nan 0.000 0.452 182 T N 0.050 114.731 114.554 0.212 0.000 2.859 182 T HA 0.357 4.707 4.350 0.000 0.000 0.281 182 T C -0.675 174.195 174.700 0.283 0.000 1.005 182 T CA -0.987 61.301 62.100 0.313 0.000 1.025 182 T CB 1.606 70.625 68.868 0.253 0.000 0.977 182 T HN 0.395 nan 8.240 nan 0.000 0.458 183 D N 2.157 122.779 120.400 0.370 0.000 2.392 183 D HA 0.518 5.159 4.640 0.000 0.000 0.228 183 D C 0.131 176.578 176.300 0.245 0.000 1.074 183 D CA -0.243 53.919 54.000 0.271 0.000 0.838 183 D CB 1.345 42.306 40.800 0.268 0.000 1.067 183 D HN 0.901 nan 8.370 nan 0.000 0.511 184 A N 4.151 127.067 122.820 0.160 0.000 2.462 184 A HA 0.396 4.716 4.320 0.000 0.000 0.243 184 A C -2.031 175.564 177.584 0.017 0.000 1.076 184 A CA -0.906 51.170 52.037 0.065 0.000 0.773 184 A CB -0.122 18.928 19.000 0.084 0.000 1.010 184 A HN 0.325 nan 8.150 nan 0.000 0.493 185 P HA 0.111 nan 4.420 nan 0.000 0.268 185 P C -0.907 176.450 177.300 0.095 0.000 1.205 185 P CA 0.128 63.254 63.100 0.044 0.000 0.771 185 P CB 0.483 32.064 31.700 -0.200 0.000 0.858 186 K N 1.943 122.446 120.400 0.172 0.000 2.262 186 K HA 0.350 4.670 4.320 0.000 0.000 0.282 186 K C 0.606 177.330 176.600 0.207 0.000 1.066 186 K CA -0.319 56.059 56.287 0.152 0.000 0.901 186 K CB 0.657 33.241 32.500 0.140 0.000 1.089 186 K HN 0.508 nan 8.250 nan 0.000 0.476 187 T N 0.196 114.857 114.554 0.178 0.000 2.912 187 T HA 0.507 4.857 4.350 0.000 0.000 0.288 187 T C -0.446 174.424 174.700 0.283 0.000 1.030 187 T CA -0.828 61.399 62.100 0.211 0.000 1.020 187 T CB 1.576 70.507 68.868 0.103 0.000 1.056 187 T HN 0.804 nan 8.240 nan 0.000 0.480 188 H N 0.772 119.957 119.070 0.191 0.000 2.967 188 H HA 0.548 5.104 4.556 0.000 0.000 0.318 188 H C -2.036 173.479 175.328 0.311 0.000 1.375 188 H CA -1.216 54.946 56.048 0.190 0.000 1.132 188 H CB 1.519 31.356 29.762 0.125 0.000 1.848 188 H HN 0.773 nan 8.280 nan 0.000 0.524 189 M N 1.963 121.745 119.600 0.304 0.000 2.530 189 M HA 0.397 4.877 4.480 0.000 0.000 0.307 189 M C -0.922 175.660 176.300 0.471 0.000 1.161 189 M CA -0.540 54.969 55.300 0.348 0.000 0.903 189 M CB 2.319 35.188 32.600 0.449 0.000 1.711 189 M HN 0.909 nan 8.290 nan 0.000 0.451 190 T N -0.861 113.889 114.554 0.327 0.000 2.932 190 T HA 0.504 4.854 4.350 0.000 0.000 0.289 190 T C -1.002 173.500 174.700 -0.330 0.000 1.039 190 T CA -0.704 61.480 62.100 0.140 0.000 1.024 190 T CB 1.666 70.674 68.868 0.232 0.000 1.090 190 T HN 0.730 nan 8.240 nan 0.000 0.496 191 H N 1.210 119.789 119.070 -0.817 0.000 2.529 191 H HA 0.348 4.904 4.556 0.000 0.000 0.348 191 H C -1.155 173.623 175.328 -0.917 0.000 1.079 191 H CA -0.550 54.904 56.048 -0.989 0.000 1.198 191 H CB 1.120 30.075 29.762 -1.344 0.000 1.521 191 H HN 0.780 nan 8.280 nan 0.000 0.514 192 H N 3.062 121.814 119.070 -0.530 0.000 3.013 192 H HA 0.289 4.845 4.556 0.000 0.000 0.326 192 H C -0.491 174.614 175.328 -0.371 0.000 0.973 192 H CA -0.669 55.199 56.048 -0.301 0.000 1.369 192 H CB 1.446 31.075 29.762 -0.221 0.000 1.598 192 H HN 0.659 nan 8.280 nan 0.000 0.518 193 A N 2.767 125.510 122.820 -0.129 0.000 2.451 193 A HA 0.248 4.568 4.320 0.000 0.000 0.266 193 A C 1.410 178.945 177.584 -0.081 0.000 1.119 193 A CA -0.204 51.764 52.037 -0.114 0.000 0.786 193 A CB 0.035 19.023 19.000 -0.020 0.000 1.061 193 A HN 0.625 nan 8.150 nan 0.000 0.503 194 V N 0.871 120.724 119.914 -0.102 0.000 3.471 194 V HA 0.343 4.463 4.120 0.000 0.000 0.258 194 V C 0.650 176.713 176.094 -0.051 0.000 1.192 194 V CA 1.171 63.426 62.300 -0.075 0.000 1.116 194 V CB -1.428 30.339 31.823 -0.092 0.000 0.792 194 V HN 1.413 nan 8.190 nan 0.000 0.459 195 S N -1.323 114.346 115.700 -0.052 0.000 2.694 195 S HA 0.363 4.833 4.470 0.000 0.000 0.273 195 S C -0.224 174.324 174.600 -0.087 0.000 1.180 195 S CA 0.156 58.333 58.200 -0.038 0.000 0.864 195 S CB 1.022 64.229 63.200 0.011 0.000 1.198 195 S HN 0.041 nan 8.310 nan 0.000 0.499 196 D N 0.306 120.610 120.400 -0.160 0.000 2.269 196 D HA 0.126 4.766 4.640 0.000 0.000 0.208 196 D C 0.834 176.793 176.300 -0.569 0.000 0.963 196 D CA 1.553 55.315 54.000 -0.396 0.000 0.864 196 D CB -0.207 40.238 40.800 -0.592 0.000 0.936 196 D HN 0.708 nan 8.370 nan 0.000 0.505 197 H N -1.544 117.517 119.070 -0.014 0.000 3.058 197 H HA 0.443 4.999 4.556 0.000 0.000 0.266 197 H C -0.304 175.005 175.328 -0.032 0.000 1.135 197 H CA -0.221 55.818 56.048 -0.014 0.000 1.174 197 H CB 0.745 30.500 29.762 -0.011 0.000 1.581 197 H HN -0.110 nan 8.280 nan 0.000 0.553 198 E N 0.514 120.727 120.200 0.021 0.000 2.340 198 E HA 0.777 5.127 4.350 0.000 0.000 0.273 198 E C -1.035 175.493 176.600 -0.120 0.000 0.891 198 E CA -0.843 55.529 56.400 -0.046 0.000 0.757 198 E CB 2.620 32.291 29.700 -0.047 0.000 1.231 198 E HN 0.285 nan 8.360 nan 0.000 0.439 199 A N 1.140 123.835 122.820 -0.208 0.000 2.556 199 A HA 0.791 5.111 4.320 0.000 0.000 0.294 199 A C -0.971 176.362 177.584 -0.419 0.000 1.091 199 A CA -0.717 51.102 52.037 -0.363 0.000 0.704 199 A CB 1.871 20.547 19.000 -0.542 0.000 1.300 199 A HN 0.434 nan 8.150 nan 0.000 0.406 200 T N 1.877 116.166 114.554 -0.442 0.000 2.779 200 T HA 0.558 4.908 4.350 0.000 0.000 0.280 200 T C -0.534 173.927 174.700 -0.399 0.000 0.987 200 T CA -0.071 61.814 62.100 -0.359 0.000 0.966 200 T CB 0.351 69.086 68.868 -0.222 0.000 0.933 200 T HN 0.425 nan 8.240 nan 0.000 0.442 201 L N 3.615 124.590 121.223 -0.412 0.000 2.282 201 L HA 0.615 4.955 4.340 0.000 0.000 0.288 201 L C 0.359 177.195 176.870 -0.057 0.000 1.033 201 L CA -0.776 53.887 54.840 -0.294 0.000 0.807 201 L CB 1.373 43.234 42.059 -0.329 0.000 1.209 201 L HN 0.392 nan 8.230 nan 0.000 0.423 202 R N 2.740 123.276 120.500 0.060 0.000 2.480 202 R HA 0.436 4.777 4.340 0.000 0.000 0.306 202 R C -1.341 175.018 176.300 0.098 0.000 0.958 202 R CA -0.463 55.644 56.100 0.012 0.000 0.861 202 R CB 1.670 31.793 30.300 -0.295 0.000 1.171 202 R HN 0.708 nan 8.270 nan 0.000 0.445 203 c N 6.711 125.380 118.600 0.116 0.000 2.255 203 c HA 0.550 5.120 4.570 0.000 0.000 0.326 203 c C -0.942 173.096 174.090 -0.088 0.000 1.258 203 c CA -0.660 55.672 56.329 0.005 0.000 1.676 203 c CB -0.712 41.658 42.510 -0.233 0.000 2.314 203 c HN 0.873 nan 8.230 nan 0.000 0.509 204 W N 4.264 125.499 121.300 -0.107 0.000 2.496 204 W HA 0.612 5.272 4.660 0.000 0.000 0.327 204 W C 0.021 176.569 176.519 0.048 0.000 1.086 204 W CA -0.452 56.875 57.345 -0.030 0.000 1.222 204 W CB 1.354 30.663 29.460 -0.253 0.000 1.304 204 W HN 0.887 nan 8.180 nan 0.000 0.547 205 A N 4.373 127.450 122.820 0.428 0.000 2.375 205 A HA 0.806 5.126 4.320 0.000 0.000 0.291 205 A C -1.368 176.579 177.584 0.605 0.000 1.160 205 A CA -0.550 51.706 52.037 0.365 0.000 0.747 205 A CB 0.413 19.491 19.000 0.129 0.000 1.170 205 A HN 0.681 nan 8.150 nan 0.000 0.458 206 L N 0.999 122.521 121.223 0.499 0.000 2.323 206 L HA 0.605 4.945 4.340 0.000 0.000 0.265 206 L C 1.100 178.138 176.870 0.281 0.000 1.012 206 L CA -0.888 54.181 54.840 0.381 0.000 0.820 206 L CB 1.936 44.167 42.059 0.287 0.000 1.334 206 L HN 0.827 nan 8.230 nan 0.000 0.427 207 S N 1.099 116.855 115.700 0.093 0.000 3.581 207 S HA -0.214 4.256 4.470 0.000 0.000 0.354 207 S C -0.257 174.414 174.600 0.118 0.000 1.059 207 S CA 0.704 58.929 58.200 0.042 0.000 1.060 207 S CB -1.210 62.032 63.200 0.071 0.000 0.908 207 S HN 0.465 nan 8.310 nan 0.000 0.475 208 F N -0.538 119.493 119.950 0.136 0.000 2.450 208 F HA 0.831 5.358 4.527 0.000 0.000 0.328 208 F C -0.477 175.541 175.800 0.363 0.000 1.068 208 F CA -1.433 56.631 58.000 0.107 0.000 1.007 208 F CB 0.637 39.518 39.000 -0.198 0.000 1.251 208 F HN 0.125 nan 8.300 nan 0.000 0.492 209 Y N 2.312 122.918 120.300 0.509 0.000 2.436 209 Y HA 0.422 4.972 4.550 0.000 0.000 0.327 209 Y C -2.898 173.323 175.900 0.535 0.000 1.138 209 Y CA -2.229 56.180 58.100 0.516 0.000 1.042 209 Y CB 2.187 40.848 38.460 0.335 0.000 1.302 209 Y HN 0.540 nan 8.280 nan 0.000 0.439 210 P HA 0.160 nan 4.420 nan 0.000 0.286 210 P C -0.053 177.234 177.300 -0.021 0.000 1.293 210 P CA 0.542 63.291 63.100 -0.585 0.000 0.770 210 P CB 0.929 32.326 31.700 -0.505 0.000 1.206 211 A N -0.823 121.770 122.820 -0.379 0.000 1.969 211 A HA -0.112 4.208 4.320 0.000 0.000 0.218 211 A C 1.165 178.741 177.584 -0.013 0.000 1.169 211 A CA 1.066 52.826 52.037 -0.462 0.000 0.635 211 A CB -1.140 17.130 19.000 -1.216 0.000 0.810 211 A HN 0.608 nan 8.150 nan 0.000 0.445 212 E N -0.045 120.089 120.200 -0.110 0.000 2.480 212 E HA 0.365 4.715 4.350 0.000 0.000 0.258 212 E C -0.476 176.091 176.600 -0.056 0.000 0.984 212 E CA 0.495 56.834 56.400 -0.101 0.000 0.930 212 E CB -0.014 29.590 29.700 -0.160 0.000 0.936 212 E HN 0.427 nan 8.360 nan 0.000 0.466 213 I N 2.675 123.210 120.570 -0.059 0.000 3.021 213 I HA 0.357 4.527 4.170 0.000 0.000 0.305 213 I C -1.458 174.600 176.117 -0.098 0.000 1.434 213 I CA -0.374 60.869 61.300 -0.095 0.000 0.969 213 I CB 2.238 40.051 38.000 -0.311 0.000 1.328 213 I HN 0.490 nan 8.210 nan 0.000 0.486 214 T N 5.982 120.475 114.554 -0.101 0.000 2.928 214 T HA 0.575 4.925 4.350 0.000 0.000 0.296 214 T C -1.015 173.633 174.700 -0.087 0.000 1.000 214 T CA -0.420 61.632 62.100 -0.079 0.000 0.989 214 T CB 1.337 70.171 68.868 -0.058 0.000 1.005 214 T HN 0.290 nan 8.240 nan 0.000 0.442 215 L N 2.954 124.125 121.223 -0.086 0.000 2.333 215 L HA 0.723 5.063 4.340 0.000 0.000 0.280 215 L C -0.124 176.692 176.870 -0.091 0.000 1.004 215 L CA -0.735 54.035 54.840 -0.116 0.000 0.820 215 L CB 2.047 44.028 42.059 -0.131 0.000 1.247 215 L HN 0.591 nan 8.230 nan 0.000 0.416 216 T N 0.270 114.765 114.554 -0.099 0.000 2.912 216 T HA 0.434 4.784 4.350 0.000 0.000 0.299 216 T C -1.271 173.424 174.700 -0.009 0.000 1.052 216 T CA -0.543 61.549 62.100 -0.012 0.000 0.996 216 T CB 1.483 70.364 68.868 0.022 0.000 1.070 216 T HN 0.328 nan 8.240 nan 0.000 0.465 217 W N 1.738 123.125 121.300 0.146 0.000 2.496 217 W HA 0.584 5.244 4.660 0.000 0.000 0.327 217 W C 0.306 176.934 176.519 0.181 0.000 1.086 217 W CA -0.570 56.893 57.345 0.196 0.000 1.222 217 W CB 1.212 30.773 29.460 0.167 0.000 1.304 217 W HN 0.364 nan 8.180 nan 0.000 0.547 218 Q N 2.607 122.732 119.800 0.542 0.000 2.394 218 Q HA 0.470 4.810 4.340 0.000 0.000 0.273 218 Q C -0.904 175.230 176.000 0.223 0.000 1.089 218 Q CA -1.274 54.706 55.803 0.295 0.000 0.812 218 Q CB 3.168 32.031 28.738 0.208 0.000 1.353 218 Q HN 0.401 nan 8.270 nan 0.000 0.438 219 R N 1.972 122.485 120.500 0.021 0.000 2.439 219 R HA 0.154 4.495 4.340 0.000 0.000 0.310 219 R C -1.112 175.093 176.300 -0.158 0.000 0.955 219 R CA -0.172 55.766 56.100 -0.270 0.000 0.853 219 R CB 0.699 30.753 30.300 -0.410 0.000 1.171 219 R HN 0.658 nan 8.270 nan 0.000 0.449 220 D N 3.573 123.883 120.400 -0.151 0.000 2.689 220 D HA -0.179 4.462 4.640 0.000 0.000 0.237 220 D C 0.714 177.002 176.300 -0.022 0.000 1.148 220 D CA 1.931 55.889 54.000 -0.069 0.000 0.656 220 D CB -0.986 39.768 40.800 -0.077 0.000 1.050 220 D HN 1.080 nan 8.370 nan 0.000 0.426 221 G N -0.488 108.320 108.800 0.014 0.000 2.155 221 G HA2 -0.332 3.628 3.960 0.000 0.000 0.257 221 G HA3 -0.332 3.628 3.960 0.000 0.000 0.257 221 G C 0.124 175.020 174.900 -0.006 0.000 0.983 221 G CA 0.770 45.882 45.100 0.020 0.000 0.676 221 G HN 0.565 nan 8.290 nan 0.000 0.528 222 E N 0.394 120.592 120.200 -0.004 0.000 2.272 222 E HA 0.512 4.862 4.350 0.000 0.000 0.269 222 E C -0.641 175.968 176.600 0.015 0.000 0.877 222 E CA -0.861 55.534 56.400 -0.009 0.000 0.755 222 E CB 0.900 30.594 29.700 -0.010 0.000 1.192 222 E HN 0.072 nan 8.360 nan 0.000 0.422 223 D N 2.388 122.792 120.400 0.006 0.000 2.533 223 D HA -0.005 4.635 4.640 0.000 0.000 0.236 223 D C -0.546 175.798 176.300 0.074 0.000 1.137 223 D CA 0.870 54.896 54.000 0.042 0.000 0.867 223 D CB 0.471 41.281 40.800 0.017 0.000 1.170 223 D HN 0.273 nan 8.370 nan 0.000 0.474 224 Q N 0.897 120.779 119.800 0.135 0.000 2.321 224 Q HA 0.376 4.717 4.340 0.000 0.000 0.270 224 Q C 0.032 176.120 176.000 0.148 0.000 1.032 224 Q CA -0.547 55.336 55.803 0.132 0.000 0.784 224 Q CB 1.228 30.063 28.738 0.161 0.000 1.264 224 Q HN 0.530 nan 8.270 nan 0.000 0.448 225 T N -0.489 114.123 114.554 0.097 0.000 2.978 225 T HA 0.185 4.535 4.350 0.000 0.000 0.248 225 T C 0.492 175.228 174.700 0.059 0.000 1.018 225 T CA -0.092 62.061 62.100 0.088 0.000 1.026 225 T CB 0.279 69.183 68.868 0.060 0.000 1.032 225 T HN 0.536 nan 8.240 nan 0.000 0.485 226 Q N 1.663 121.489 119.800 0.045 0.000 2.454 226 Q HA 0.158 4.498 4.340 0.000 0.000 0.247 226 Q C -0.134 175.869 176.000 0.005 0.000 1.028 226 Q CA 0.261 56.078 55.803 0.023 0.000 0.910 226 Q CB 0.309 29.060 28.738 0.020 0.000 1.276 226 Q HN 0.356 nan 8.270 nan 0.000 0.489 227 D N -0.717 119.673 120.400 -0.016 0.000 3.059 227 D HA -0.169 4.471 4.640 0.000 0.000 0.220 227 D C 0.060 176.311 176.300 -0.082 0.000 1.169 227 D CA 1.637 55.605 54.000 -0.054 0.000 0.902 227 D CB -1.842 38.913 40.800 -0.076 0.000 1.116 227 D HN 0.710 nan 8.370 nan 0.000 0.417 228 T N -2.704 111.832 114.554 -0.029 0.000 2.927 228 T HA 0.665 5.015 4.350 0.000 0.000 0.286 228 T C -0.518 174.215 174.700 0.055 0.000 1.040 228 T CA -0.742 61.358 62.100 0.000 0.000 1.010 228 T CB 3.581 72.507 68.868 0.096 0.000 1.177 228 T HN 0.181 nan 8.240 nan 0.000 0.546 229 E N 0.669 120.944 120.200 0.125 0.000 2.347 229 E HA 0.517 4.868 4.350 0.000 0.000 0.285 229 E C -1.711 174.956 176.600 0.113 0.000 0.925 229 E CA -1.006 55.461 56.400 0.111 0.000 0.779 229 E CB 1.641 31.431 29.700 0.150 0.000 1.233 229 E HN 0.872 nan 8.360 nan 0.000 0.414 230 L N 3.555 124.753 121.223 -0.042 0.000 2.381 230 L HA 0.769 5.109 4.340 0.000 0.000 0.274 230 L C -0.742 175.916 176.870 -0.354 0.000 0.988 230 L CA -0.959 53.788 54.840 -0.155 0.000 0.824 230 L CB 1.591 43.618 42.059 -0.054 0.000 1.263 230 L HN 0.385 nan 8.230 nan 0.000 0.410 231 V N -0.089 119.418 119.914 -0.679 0.000 2.904 231 V HA 0.488 4.608 4.120 0.000 0.000 0.305 231 V C 0.363 176.243 176.094 -0.357 0.000 1.067 231 V CA -0.563 61.352 62.300 -0.641 0.000 1.044 231 V CB 1.039 32.236 31.823 -1.044 0.000 1.050 231 V HN 0.834 nan 8.190 nan 0.000 0.475 232 E N 1.687 121.741 120.200 -0.243 0.000 2.392 232 E HA 0.185 4.535 4.350 0.000 0.000 0.264 232 E C 0.355 176.898 176.600 -0.096 0.000 1.024 232 E CA 0.130 56.448 56.400 -0.137 0.000 0.903 232 E CB 0.640 30.281 29.700 -0.099 0.000 0.963 232 E HN 0.873 nan 8.360 nan 0.000 0.432 233 T N 3.976 118.512 114.554 -0.030 0.000 2.934 233 T HA 0.134 4.484 4.350 0.000 0.000 0.306 233 T C 0.639 175.383 174.700 0.073 0.000 1.042 233 T CA 0.224 62.361 62.100 0.062 0.000 1.145 233 T CB 0.176 69.093 68.868 0.081 0.000 0.982 233 T HN 0.356 nan 8.240 nan 0.000 0.544 234 R N 2.984 123.566 120.500 0.137 0.000 2.795 234 R HA 0.575 4.915 4.340 0.000 0.000 0.275 234 R C -3.290 173.136 176.300 0.211 0.000 0.981 234 R CA -2.475 53.712 56.100 0.145 0.000 0.917 234 R CB 1.492 31.837 30.300 0.075 0.000 1.202 234 R HN 0.280 nan 8.270 nan 0.000 0.469 235 P HA 0.091 nan 4.420 nan 0.000 0.280 235 P C -0.047 177.171 177.300 -0.136 0.000 1.244 235 P CA -0.144 62.889 63.100 -0.110 0.000 0.784 235 P CB 1.716 33.378 31.700 -0.063 0.000 0.913 236 A N 3.198 125.870 122.820 -0.246 0.000 2.016 236 A HA 0.278 4.598 4.320 0.000 0.000 0.217 236 A C 1.688 179.203 177.584 -0.114 0.000 1.162 236 A CA 1.478 53.435 52.037 -0.133 0.000 0.662 236 A CB -1.185 17.729 19.000 -0.144 0.000 0.812 236 A HN 0.692 nan 8.150 nan 0.000 0.450 237 G N -0.083 108.620 108.800 -0.161 0.000 2.218 237 G HA2 -0.245 3.715 3.960 0.000 0.000 0.216 237 G HA3 -0.245 3.715 3.960 0.000 0.000 0.216 237 G C 0.296 175.131 174.900 -0.107 0.000 0.994 237 G CA 0.724 45.758 45.100 -0.111 0.000 0.637 237 G HN 0.827 nan 8.290 nan 0.000 0.505 238 D N -0.091 120.233 120.400 -0.125 0.000 2.463 238 D HA 0.461 5.101 4.640 0.000 0.000 0.224 238 D C 1.645 177.877 176.300 -0.113 0.000 1.174 238 D CA 0.422 54.364 54.000 -0.097 0.000 0.829 238 D CB -0.231 40.525 40.800 -0.073 0.000 0.993 238 D HN 1.558 nan 8.370 nan 0.000 0.497 239 G N -0.029 108.670 108.800 -0.169 0.000 2.217 239 G HA2 -0.270 3.690 3.960 0.000 0.000 0.246 239 G HA3 -0.270 3.690 3.960 0.000 0.000 0.246 239 G C 0.557 175.304 174.900 -0.255 0.000 0.990 239 G CA 0.440 45.447 45.100 -0.155 0.000 0.627 239 G HN 0.805 nan 8.290 nan 0.000 0.522 240 T N -1.420 112.931 114.554 -0.338 0.000 2.910 240 T HA 0.811 5.162 4.350 0.000 0.000 0.279 240 T C -0.120 174.087 174.700 -0.820 0.000 0.989 240 T CA -0.724 61.170 62.100 -0.343 0.000 0.968 240 T CB 2.091 70.881 68.868 -0.129 0.000 1.135 240 T HN 0.413 nan 8.240 nan 0.000 0.562 241 F N -0.394 119.295 119.950 -0.435 0.000 2.631 241 F HA 0.629 5.156 4.527 0.000 0.000 0.328 241 F C 0.348 175.575 175.800 -0.954 0.000 1.067 241 F CA -1.015 56.588 58.000 -0.662 0.000 0.969 241 F CB 2.300 40.877 39.000 -0.706 0.000 1.332 241 F HN 0.561 nan 8.300 nan 0.000 0.490 242 Q N 0.877 120.534 119.800 -0.237 0.000 2.456 242 Q HA 0.667 5.008 4.340 0.000 0.000 0.283 242 Q C -1.461 174.743 176.000 0.341 0.000 1.084 242 Q CA -1.322 54.555 55.803 0.123 0.000 0.801 242 Q CB 3.845 32.716 28.738 0.222 0.000 1.434 242 Q HN 0.541 nan 8.270 nan 0.000 0.419 243 K N 1.174 121.854 120.400 0.468 0.000 2.610 243 K HA 0.484 4.804 4.320 0.000 0.000 0.278 243 K C -2.058 174.663 176.600 0.203 0.000 0.964 243 K CA -0.604 55.826 56.287 0.238 0.000 0.859 243 K CB 1.934 34.586 32.500 0.253 0.000 1.434 243 K HN 0.770 nan 8.250 nan 0.000 0.410 244 W N 0.747 121.970 121.300 -0.129 0.000 3.118 244 W HA 0.808 5.468 4.660 0.000 0.000 0.328 244 W C -1.997 174.393 176.519 -0.215 0.000 1.239 244 W CA -1.047 56.095 57.345 -0.338 0.000 1.176 244 W CB 1.296 30.192 29.460 -0.940 0.000 1.433 244 W HN 0.696 nan 8.180 nan 0.000 0.562 245 A N 1.363 124.393 122.820 0.351 0.000 2.422 245 A HA 0.911 5.231 4.320 0.000 0.000 0.302 245 A C -1.372 176.622 177.584 0.683 0.000 1.041 245 A CA -0.426 51.874 52.037 0.438 0.000 0.708 245 A CB 1.449 20.568 19.000 0.198 0.000 1.257 245 A HN 1.367 nan 8.150 nan 0.000 0.414 246 A N 0.629 123.831 122.820 0.637 0.000 2.469 246 A HA 0.908 5.229 4.320 0.000 0.000 0.299 246 A C -1.116 176.431 177.584 -0.062 0.000 1.098 246 A CA -0.616 51.604 52.037 0.305 0.000 0.737 246 A CB 1.700 20.714 19.000 0.024 0.000 1.312 246 A HN 2.146 nan 8.150 nan 0.000 0.414 247 V N 0.926 120.539 119.914 -0.502 0.000 2.971 247 V HA 0.619 4.739 4.120 0.000 0.000 0.309 247 V C -1.244 174.516 176.094 -0.557 0.000 1.130 247 V CA -0.476 61.421 62.300 -0.671 0.000 0.964 247 V CB 2.221 33.296 31.823 -1.248 0.000 1.029 247 V HN 0.869 nan 8.190 nan 0.000 0.427 248 V N 6.378 126.047 119.914 -0.409 0.000 2.439 248 V HA 0.712 4.832 4.120 0.000 0.000 0.282 248 V C -0.029 175.820 176.094 -0.409 0.000 1.039 248 V CA 0.084 62.175 62.300 -0.348 0.000 0.913 248 V CB 1.459 33.157 31.823 -0.210 0.000 0.983 248 V HN 0.992 nan 8.190 nan 0.000 0.460 249 V N 3.296 122.949 119.914 -0.434 0.000 3.130 249 V HA 0.757 4.877 4.120 0.000 0.000 0.310 249 V C -3.010 172.967 176.094 -0.196 0.000 1.158 249 V CA -2.960 59.088 62.300 -0.420 0.000 1.029 249 V CB 2.299 33.634 31.823 -0.813 0.000 1.057 249 V HN 0.629 nan 8.190 nan 0.000 0.436 250 P HA 0.302 nan 4.420 nan 0.000 0.276 250 P C -0.183 177.127 177.300 0.017 0.000 1.243 250 P CA 0.334 63.438 63.100 0.005 0.000 0.768 250 P CB 0.668 32.401 31.700 0.054 0.000 0.856 251 S N 2.655 118.370 115.700 0.025 0.000 2.563 251 S HA 0.279 4.749 4.470 0.000 0.000 0.294 251 S C 1.623 176.269 174.600 0.077 0.000 1.279 251 S CA 1.216 59.444 58.200 0.048 0.000 1.069 251 S CB -0.491 62.731 63.200 0.038 0.000 0.828 251 S HN 0.901 nan 8.310 nan 0.000 0.497 252 G N 2.570 111.431 108.800 0.101 0.000 2.234 252 G HA2 -0.202 3.758 3.960 0.000 0.000 0.235 252 G HA3 -0.202 3.758 3.960 0.000 0.000 0.235 252 G C 0.502 175.477 174.900 0.126 0.000 0.997 252 G CA -0.113 45.050 45.100 0.106 0.000 0.623 252 G HN 0.583 nan 8.290 nan 0.000 0.514 253 Q N 0.217 120.101 119.800 0.140 0.000 2.220 253 Q HA 0.310 4.650 4.340 0.000 0.000 0.205 253 Q C 1.763 177.937 176.000 0.289 0.000 0.865 253 Q CA 0.578 56.496 55.803 0.192 0.000 0.960 253 Q CB 0.477 29.340 28.738 0.207 0.000 1.097 253 Q HN 0.667 nan 8.270 nan 0.000 0.493 254 E N 0.738 121.084 120.200 0.244 0.000 2.130 254 E HA -0.201 4.149 4.350 0.000 0.000 0.196 254 E C 1.692 178.540 176.600 0.413 0.000 0.998 254 E CA 1.005 57.580 56.400 0.291 0.000 0.806 254 E CB 0.085 29.970 29.700 0.308 0.000 0.738 254 E HN 0.215 nan 8.360 nan 0.000 0.459 255 Q N 0.110 120.103 119.800 0.322 0.000 2.297 255 Q HA -0.120 4.220 4.340 0.000 0.000 0.208 255 Q C 1.836 177.962 176.000 0.209 0.000 0.981 255 Q CA 1.065 57.018 55.803 0.250 0.000 0.876 255 Q CB -0.065 28.770 28.738 0.162 0.000 0.921 255 Q HN 0.352 nan 8.270 nan 0.000 0.446 256 R N -0.944 119.670 120.500 0.189 0.000 2.235 256 R HA -0.037 4.303 4.340 0.000 0.000 0.213 256 R C 0.057 176.290 176.300 -0.111 0.000 1.059 256 R CA 0.322 56.410 56.100 -0.020 0.000 0.997 256 R CB 0.135 30.309 30.300 -0.210 0.000 0.884 256 R HN 0.135 nan 8.270 nan 0.000 0.462 257 Y N 0.603 121.005 120.300 0.169 0.000 2.323 257 Y HA 0.227 4.777 4.550 0.000 0.000 0.331 257 Y C 0.601 176.731 175.900 0.383 0.000 1.092 257 Y CA -0.736 57.518 58.100 0.257 0.000 1.150 257 Y CB 1.627 40.172 38.460 0.140 0.000 1.200 257 Y HN -0.117 nan 8.280 nan 0.000 0.472 258 T N -0.748 114.138 114.554 0.554 0.000 2.893 258 T HA 0.456 4.806 4.350 0.000 0.000 0.293 258 T C -1.023 173.728 174.700 0.084 0.000 1.027 258 T CA -0.871 61.398 62.100 0.282 0.000 0.988 258 T CB 1.111 70.043 68.868 0.106 0.000 1.043 258 T HN 0.792 nan 8.240 nan 0.000 0.461 259 c N 4.392 122.761 118.600 -0.385 0.000 2.319 259 c HA 0.588 5.158 4.570 0.000 0.000 0.335 259 c C -0.297 173.411 174.090 -0.637 0.000 1.274 259 c CA -0.361 55.497 56.329 -0.785 0.000 1.806 259 c CB -0.877 41.045 42.510 -0.979 0.000 2.329 259 c HN 0.989 nan 8.230 nan 0.000 0.524 260 H N 4.347 123.257 119.070 -0.267 0.000 2.466 260 H HA 0.512 5.068 4.556 0.000 0.000 0.338 260 H C -0.800 174.437 175.328 -0.153 0.000 1.091 260 H CA -0.334 55.627 56.048 -0.146 0.000 1.207 260 H CB 1.810 31.521 29.762 -0.085 0.000 1.466 260 H HN 0.508 nan 8.280 nan 0.000 0.493 261 V N 4.261 124.145 119.914 -0.049 0.000 2.407 261 V HA 0.204 4.324 4.120 0.000 0.000 0.291 261 V C -0.237 175.839 176.094 -0.030 0.000 1.018 261 V CA -0.765 61.493 62.300 -0.070 0.000 0.842 261 V CB 1.708 33.473 31.823 -0.098 0.000 0.996 261 V HN 0.721 nan 8.190 nan 0.000 0.426 262 Q N 3.290 123.070 119.800 -0.033 0.000 2.316 262 Q HA 0.725 5.065 4.340 0.000 0.000 0.264 262 Q C -1.105 174.898 176.000 0.006 0.000 0.987 262 Q CA -0.643 55.153 55.803 -0.013 0.000 0.852 262 Q CB 2.594 31.316 28.738 -0.027 0.000 1.287 262 Q HN 0.866 nan 8.270 nan 0.000 0.448 263 H N -0.289 118.724 119.070 -0.095 0.000 3.094 263 H HA 0.040 4.596 4.556 0.000 0.000 0.346 263 H C -0.020 175.279 175.328 -0.048 0.000 1.238 263 H CA -0.375 55.611 56.048 -0.104 0.000 1.209 263 H CB 1.601 31.274 29.762 -0.148 0.000 1.911 263 H HN 0.749 nan 8.280 nan 0.000 0.540 264 E N 2.243 122.170 120.200 -0.455 0.000 2.209 264 E HA -0.113 4.237 4.350 0.000 0.000 0.196 264 E C 1.381 177.977 176.600 -0.006 0.000 0.993 264 E CA 1.491 57.760 56.400 -0.217 0.000 0.819 264 E CB -0.318 29.215 29.700 -0.278 0.000 0.745 264 E HN 0.778 nan 8.360 nan 0.000 0.477 265 G N 0.409 109.346 108.800 0.228 0.000 2.848 265 G HA2 0.052 4.012 3.960 0.000 0.000 0.208 265 G HA3 0.052 4.012 3.960 0.000 0.000 0.208 265 G C 0.413 175.422 174.900 0.181 0.000 1.152 265 G CA -0.156 45.117 45.100 0.288 0.000 0.789 265 G HN 0.096 nan 8.290 nan 0.000 0.531 266 L N 0.634 121.944 121.223 0.145 0.000 2.294 266 L HA 0.300 4.640 4.340 0.000 0.000 0.283 266 L C -1.477 175.422 176.870 0.049 0.000 1.015 266 L CA -1.826 53.064 54.840 0.083 0.000 0.831 266 L CB 2.288 44.391 42.059 0.073 0.000 1.217 266 L HN -0.112 nan 8.230 nan 0.000 0.420 267 P HA -0.173 nan 4.420 nan 0.000 0.217 267 P C -0.115 177.196 177.300 0.018 0.000 1.151 267 P CA 1.383 64.497 63.100 0.024 0.000 0.849 267 P CB 0.187 31.901 31.700 0.023 0.000 0.787 268 K N -1.177 119.236 120.400 0.022 0.000 2.464 268 K HA 0.338 4.658 4.320 0.000 0.000 0.253 268 K C -2.809 173.805 176.600 0.023 0.000 0.933 268 K CA -2.527 53.771 56.287 0.019 0.000 0.801 268 K CB 1.654 34.166 32.500 0.019 0.000 1.271 268 K HN -0.261 nan 8.250 nan 0.000 0.430 269 P HA 0.002 nan 4.420 nan 0.000 0.267 269 P C -0.644 176.671 177.300 0.025 0.000 1.200 269 P CA -0.024 63.093 63.100 0.028 0.000 0.772 269 P CB 0.625 32.349 31.700 0.038 0.000 0.855 270 L N 1.804 123.030 121.223 0.005 0.000 2.379 270 L HA 0.400 4.740 4.340 0.000 0.000 0.269 270 L C 0.766 177.597 176.870 -0.064 0.000 1.084 270 L CA -0.180 54.650 54.840 -0.017 0.000 0.802 270 L CB 1.108 43.152 42.059 -0.024 0.000 1.175 270 L HN 0.351 nan 8.230 nan 0.000 0.448 271 T N 3.167 117.665 114.554 -0.094 0.000 2.840 271 T HA 0.607 4.957 4.350 0.000 0.000 0.287 271 T C -0.597 174.007 174.700 -0.161 0.000 0.991 271 T CA -0.442 61.521 62.100 -0.230 0.000 0.964 271 T CB 1.392 70.164 68.868 -0.160 0.000 0.954 271 T HN 0.121 nan 8.240 nan 0.000 0.438 272 L N 2.768 123.872 121.223 -0.198 0.000 2.334 272 L HA 0.737 5.077 4.340 0.000 0.000 0.273 272 L C 0.175 177.052 176.870 0.011 0.000 1.013 272 L CA -0.639 54.163 54.840 -0.062 0.000 0.816 272 L CB 1.734 43.773 42.059 -0.034 0.000 1.278 272 L HN 0.424 nan 8.230 nan 0.000 0.431 273 R N 1.300 121.863 120.500 0.106 0.000 2.651 273 R HA 0.226 4.566 4.340 0.000 0.000 0.278 273 R C -1.470 174.989 176.300 0.266 0.000 1.010 273 R CA -0.683 55.540 56.100 0.206 0.000 0.896 273 R CB 1.657 32.042 30.300 0.142 0.000 1.211 273 R HN 0.760 nan 8.270 nan 0.000 0.456 274 W N 4.652 126.048 121.300 0.160 0.000 2.223 274 W HA 0.028 4.688 4.660 0.000 0.000 0.334 274 W C -0.238 176.327 176.519 0.077 0.000 1.334 274 W CA 0.321 57.744 57.345 0.129 0.000 1.246 274 W CB 0.622 30.173 29.460 0.153 0.000 1.184 274 W HN 0.718 nan 8.180 nan 0.000 0.563 275 E N 0.000 119.641 120.200 -0.932 0.000 2.725 275 E HA 0.000 4.350 4.350 0.000 0.000 0.291 275 E CA 0.000 55.918 56.400 -0.803 0.000 0.976 275 E CB 0.000 29.077 29.700 -1.038 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440