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 2gt9_1_D 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 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.730 174.900 -0.284 0.000 0.946 1 G CA 0.000 45.018 45.100 -0.137 0.000 0.502 2 S N -0.455 115.065 115.700 -0.301 0.000 2.603 2 S HA 0.640 5.111 4.470 0.002 0.000 0.268 2 S C -0.346 173.925 174.600 -0.547 0.000 1.317 2 S CA -0.062 57.954 58.200 -0.305 0.000 1.012 2 S CB 0.614 63.711 63.200 -0.172 0.000 0.926 2 S HN 0.690 nan 8.310 nan 0.000 0.539 3 H N 0.144 119.126 119.070 -0.148 0.000 2.980 3 H HA 0.600 5.157 4.556 0.003 0.000 0.367 3 H C -0.783 174.515 175.328 -0.049 0.000 1.206 3 H CA -0.533 55.440 56.048 -0.126 0.000 1.126 3 H CB 1.928 31.544 29.762 -0.243 0.000 1.838 3 H HN 0.862 nan 8.280 nan 0.000 0.552 4 S N 1.164 116.962 115.700 0.162 0.000 2.570 4 S HA 0.630 5.102 4.470 0.002 0.000 0.286 4 S C -0.570 174.168 174.600 0.229 0.000 1.099 4 S CA -0.944 57.369 58.200 0.187 0.000 0.913 4 S CB 2.668 65.999 63.200 0.217 0.000 1.085 4 S HN 0.598 nan 8.310 nan 0.000 0.480 5 M N 2.193 121.944 119.600 0.253 0.000 2.321 5 M HA 0.618 5.100 4.480 0.002 0.000 0.315 5 M C -1.247 175.241 176.300 0.314 0.000 1.052 5 M CA -0.375 55.112 55.300 0.313 0.000 0.936 5 M CB 1.631 34.443 32.600 0.353 0.000 1.639 5 M HN 0.899 nan 8.290 nan 0.000 0.433 6 R N 2.869 123.523 120.500 0.256 0.000 2.621 6 R HA 0.499 4.841 4.340 0.002 0.000 0.284 6 R C -2.103 174.095 176.300 -0.170 0.000 0.998 6 R CA -0.560 55.600 56.100 0.100 0.000 0.895 6 R CB 2.252 32.567 30.300 0.026 0.000 1.195 6 R HN 0.656 nan 8.270 nan 0.000 0.450 7 Y N 1.906 122.050 120.300 -0.261 0.000 2.377 7 Y HA 0.482 5.033 4.550 0.002 0.000 0.339 7 Y C -0.584 174.801 175.900 -0.858 0.000 1.011 7 Y CA -0.439 57.376 58.100 -0.474 0.000 1.093 7 Y CB 1.411 39.571 38.460 -0.499 0.000 1.201 7 Y HN 0.383 nan 8.280 nan 0.000 0.455 8 F N 3.326 122.962 119.950 -0.524 0.000 2.529 8 F HA 0.590 5.119 4.527 0.003 0.000 0.320 8 F C -1.189 174.215 175.800 -0.661 0.000 1.118 8 F CA -1.080 56.693 58.000 -0.378 0.000 0.915 8 F CB 1.218 40.113 39.000 -0.174 0.000 1.161 8 F HN 0.206 nan 8.300 nan 0.000 0.445 9 F N 0.652 120.716 119.950 0.189 0.000 2.547 9 F HA 0.639 5.167 4.527 0.002 0.000 0.316 9 F C -0.192 175.703 175.800 0.158 0.000 1.121 9 F CA -0.848 57.232 58.000 0.135 0.000 0.911 9 F CB 2.421 41.624 39.000 0.339 0.000 1.179 9 F HN 0.215 nan 8.300 nan 0.000 0.443 10 T N 1.573 116.232 114.554 0.175 0.000 2.848 10 T HA 0.578 4.930 4.350 0.002 0.000 0.285 10 T C -0.796 174.047 174.700 0.238 0.000 0.995 10 T CA -0.817 61.378 62.100 0.158 0.000 0.970 10 T CB 1.641 70.540 68.868 0.052 0.000 0.976 10 T HN 0.464 nan 8.240 nan 0.000 0.441 11 S N 1.847 117.719 115.700 0.287 0.000 2.521 11 S HA 0.719 5.190 4.470 0.002 0.000 0.295 11 S C -0.735 173.978 174.600 0.188 0.000 1.098 11 S CA -0.691 57.711 58.200 0.336 0.000 0.999 11 S CB 1.534 65.019 63.200 0.473 0.000 1.034 11 S HN 0.514 nan 8.310 nan 0.000 0.483 12 V N 3.199 123.213 119.914 0.166 0.000 2.482 12 V HA 0.443 4.564 4.120 0.002 0.000 0.295 12 V C 0.159 176.321 176.094 0.114 0.000 1.026 12 V CA -0.895 61.471 62.300 0.110 0.000 0.856 12 V CB 1.763 33.626 31.823 0.067 0.000 1.001 12 V HN 0.990 nan 8.190 nan 0.000 0.424 13 S N 4.970 120.742 115.700 0.119 0.000 2.576 13 S HA 0.560 5.032 4.470 0.002 0.000 0.276 13 S C 0.101 174.743 174.600 0.070 0.000 1.339 13 S CA -0.671 57.595 58.200 0.109 0.000 1.039 13 S CB 0.554 63.838 63.200 0.140 0.000 0.902 13 S HN 0.885 nan 8.310 nan 0.000 0.516 14 R N -0.114 120.425 120.500 0.064 0.000 2.687 14 R HA 0.358 4.700 4.340 0.002 0.000 0.264 14 R C -3.418 172.906 176.300 0.040 0.000 1.715 14 R CA -1.685 54.439 56.100 0.041 0.000 1.633 14 R CB 0.012 30.334 30.300 0.037 0.000 1.353 14 R HN 0.339 nan 8.270 nan 0.000 0.653 15 P HA 0.028 nan 4.420 nan 0.000 0.261 15 P C 0.918 178.236 177.300 0.029 0.000 1.203 15 P CA 1.430 64.555 63.100 0.041 0.000 0.767 15 P CB 0.908 32.636 31.700 0.047 0.000 0.785 16 G N 3.673 112.489 108.800 0.028 0.000 2.199 16 G HA2 -0.307 3.654 3.960 0.002 0.000 0.254 16 G HA3 -0.307 3.654 3.960 0.002 0.000 0.254 16 G C 0.798 175.710 174.900 0.020 0.000 0.982 16 G CA -0.225 44.888 45.100 0.022 0.000 0.632 16 G HN 0.554 nan 8.290 nan 0.000 0.529 17 R N 0.133 120.647 120.500 0.023 0.000 2.596 17 R HA 0.512 4.854 4.340 0.002 0.000 0.369 17 R C 0.992 177.308 176.300 0.027 0.000 1.042 17 R CA 0.494 56.607 56.100 0.021 0.000 1.120 17 R CB 0.913 31.224 30.300 0.018 0.000 1.353 17 R HN 1.414 nan 8.270 nan 0.000 0.564 18 G N 1.117 109.936 108.800 0.031 0.000 2.384 18 G HA2 -0.179 3.782 3.960 0.002 0.000 0.668 18 G HA3 -0.179 3.782 3.960 0.002 0.000 0.668 18 G C -1.217 173.711 174.900 0.047 0.000 1.280 18 G CA -1.035 44.087 45.100 0.037 0.000 0.992 18 G HN 0.077 nan 8.290 nan 0.000 0.512 19 E N 0.840 121.071 120.200 0.053 0.000 2.408 19 E HA 0.490 4.841 4.350 0.002 0.000 0.259 19 E C -1.848 174.804 176.600 0.087 0.000 1.110 19 E CA -0.726 55.713 56.400 0.065 0.000 0.929 19 E CB 0.284 30.023 29.700 0.064 0.000 0.971 19 E HN 0.344 nan 8.360 nan 0.000 0.438 20 P HA 0.004 nan 4.420 nan 0.000 0.266 20 P C -0.895 176.509 177.300 0.173 0.000 1.195 20 P CA 0.016 63.198 63.100 0.137 0.000 0.768 20 P CB 0.461 32.258 31.700 0.163 0.000 0.838 21 R N 3.053 123.649 120.500 0.161 0.000 2.537 21 R HA 0.350 4.692 4.340 0.002 0.000 0.280 21 R C -1.259 175.215 176.300 0.291 0.000 1.058 21 R CA 0.232 56.437 56.100 0.176 0.000 1.057 21 R CB -0.643 29.721 30.300 0.107 0.000 0.973 21 R HN 0.409 nan 8.270 nan 0.000 0.438 22 F N 5.662 125.711 119.950 0.164 0.000 2.539 22 F HA 0.591 5.120 4.527 0.002 0.000 0.318 22 F C -1.342 174.607 175.800 0.247 0.000 1.135 22 F CA -0.938 57.203 58.000 0.236 0.000 0.915 22 F CB 1.150 40.316 39.000 0.277 0.000 1.176 22 F HN 0.416 nan 8.300 nan 0.000 0.440 23 I N 5.463 125.775 120.570 -0.431 0.000 2.533 23 I HA 0.712 4.883 4.170 0.002 0.000 0.290 23 I C -0.905 174.905 176.117 -0.512 0.000 1.056 23 I CA -0.913 60.183 61.300 -0.340 0.000 1.057 23 I CB 2.014 39.931 38.000 -0.140 0.000 1.240 23 I HN 0.792 nan 8.210 nan 0.000 0.423 24 A N 6.001 128.618 122.820 -0.339 0.000 2.386 24 A HA 0.929 5.251 4.320 0.002 0.000 0.311 24 A C -0.882 176.589 177.584 -0.188 0.000 1.068 24 A CA -0.581 51.264 52.037 -0.321 0.000 0.743 24 A CB 1.824 20.766 19.000 -0.096 0.000 1.258 24 A HN 0.613 nan 8.150 nan 0.000 0.429 25 V N -0.889 118.898 119.914 -0.212 0.000 3.007 25 V HA 0.993 5.114 4.120 0.002 0.000 0.311 25 V C -0.004 176.006 176.094 -0.140 0.000 1.120 25 V CA -0.140 62.075 62.300 -0.143 0.000 0.980 25 V CB 1.514 33.302 31.823 -0.058 0.000 1.033 25 V HN 1.578 nan 8.190 nan 0.000 0.429 26 G N 1.321 109.878 108.800 -0.406 0.000 2.495 26 G HA2 0.722 4.684 3.960 0.002 0.000 0.318 26 G HA3 0.722 4.684 3.960 0.002 0.000 0.318 26 G C -2.061 172.574 174.900 -0.442 0.000 1.257 26 G CA -0.665 44.009 45.100 -0.710 0.000 0.962 26 G HN 0.686 nan 8.290 nan 0.000 0.483 27 Y N 0.210 120.553 120.300 0.071 0.000 2.499 27 Y HA 0.533 5.085 4.550 0.003 0.000 0.347 27 Y C -0.114 176.099 175.900 0.521 0.000 0.987 27 Y CA -0.781 57.553 58.100 0.390 0.000 1.044 27 Y CB 2.907 41.566 38.460 0.332 0.000 1.245 27 Y HN 0.374 nan 8.280 nan 0.000 0.461 28 V N 4.287 124.585 119.914 0.640 0.000 2.384 28 V HA 0.278 4.399 4.120 0.002 0.000 0.287 28 V C -0.194 176.149 176.094 0.415 0.000 1.020 28 V CA -0.709 61.836 62.300 0.409 0.000 0.850 28 V CB 0.863 32.813 31.823 0.212 0.000 0.987 28 V HN 0.984 nan 8.190 nan 0.000 0.436 29 D N 3.370 123.975 120.400 0.342 0.000 3.771 29 D HA -0.235 4.406 4.640 0.002 0.000 0.145 29 D C 0.429 176.935 176.300 0.343 0.000 0.892 29 D CA 1.801 55.973 54.000 0.286 0.000 1.080 29 D CB -0.289 40.682 40.800 0.286 0.000 0.498 29 D HN 0.717 nan 8.370 nan 0.000 0.499 30 D N 0.891 121.519 120.400 0.381 0.000 2.491 30 D HA 0.165 4.807 4.640 0.002 0.000 0.228 30 D C -0.308 176.446 176.300 0.757 0.000 1.183 30 D CA 0.378 54.661 54.000 0.472 0.000 0.827 30 D CB 0.268 41.212 40.800 0.241 0.000 0.989 30 D HN 0.033 nan 8.370 nan 0.000 0.494 31 T N 0.849 115.824 114.554 0.703 0.000 2.815 31 T HA 0.164 4.515 4.350 0.002 0.000 0.289 31 T C -0.018 174.865 174.700 0.306 0.000 1.000 31 T CA -0.545 61.864 62.100 0.515 0.000 0.958 31 T CB 2.581 71.739 68.868 0.484 0.000 0.944 31 T HN -0.029 nan 8.240 nan 0.000 0.442 32 Q N 2.201 121.913 119.800 -0.147 0.000 2.352 32 Q HA 0.293 4.635 4.340 0.002 0.000 0.260 32 Q C -0.108 175.784 176.000 -0.180 0.000 0.976 32 Q CA 0.050 55.475 55.803 -0.628 0.000 0.881 32 Q CB 0.343 28.623 28.738 -0.764 0.000 1.235 32 Q HN 0.823 nan 8.270 nan 0.000 0.419 33 F N 1.634 121.364 119.950 -0.368 0.000 2.876 33 F HA 0.306 4.834 4.527 0.002 0.000 0.344 33 F C -0.607 175.034 175.800 -0.264 0.000 1.029 33 F CA -0.431 57.312 58.000 -0.429 0.000 1.154 33 F CB 0.302 38.922 39.000 -0.633 0.000 1.040 33 F HN 0.188 nan 8.300 nan 0.000 0.576 34 V N 0.569 119.996 119.914 -0.811 0.000 3.114 34 V HA 0.877 4.999 4.120 0.002 0.000 0.308 34 V C -0.851 175.078 176.094 -0.274 0.000 1.168 34 V CA -1.193 60.875 62.300 -0.385 0.000 1.015 34 V CB 1.907 33.568 31.823 -0.270 0.000 1.050 34 V HN 0.572 nan 8.190 nan 0.000 0.433 35 R N 1.406 121.853 120.500 -0.088 0.000 2.739 35 R HA 0.857 5.199 4.340 0.002 0.000 0.271 35 R C -2.086 174.283 176.300 0.114 0.000 1.010 35 R CA -0.664 55.411 56.100 -0.041 0.000 0.897 35 R CB 2.108 32.353 30.300 -0.091 0.000 1.236 35 R HN 0.863 nan 8.270 nan 0.000 0.466 36 F N 1.158 121.085 119.950 -0.037 0.000 2.569 36 F HA 0.474 5.003 4.527 0.003 0.000 0.312 36 F C -1.692 174.106 175.800 -0.004 0.000 1.109 36 F CA -0.636 57.382 58.000 0.030 0.000 0.919 36 F CB 2.441 41.525 39.000 0.140 0.000 1.211 36 F HN 0.719 nan 8.300 nan 0.000 0.446 37 D N 2.490 122.541 120.400 -0.581 0.000 2.696 37 D HA 0.201 4.842 4.640 0.002 0.000 0.251 37 D C 0.538 176.504 176.300 -0.558 0.000 1.188 37 D CA -0.054 53.725 54.000 -0.369 0.000 0.876 37 D CB 2.178 42.837 40.800 -0.234 0.000 1.334 37 D HN 0.530 nan 8.370 nan 0.000 0.540 38 S N 2.474 118.101 115.700 -0.122 0.000 2.442 38 S HA -0.157 4.315 4.470 0.002 0.000 0.236 38 S C 0.866 175.453 174.600 -0.021 0.000 1.007 38 S CA 0.869 59.102 58.200 0.055 0.000 0.965 38 S CB 0.075 63.475 63.200 0.333 0.000 0.773 38 S HN 0.403 nan 8.310 nan 0.000 0.504 39 D N 1.713 122.084 120.400 -0.049 0.000 2.339 39 D HA 0.470 5.111 4.640 0.002 0.000 0.217 39 D C 0.839 177.092 176.300 -0.079 0.000 1.050 39 D CA 0.463 54.440 54.000 -0.039 0.000 0.856 39 D CB 0.265 41.055 40.800 -0.017 0.000 0.922 39 D HN 0.588 nan 8.370 nan 0.000 0.518 40 A N 0.297 123.030 122.820 -0.145 0.000 2.280 40 A HA 0.598 4.920 4.320 0.002 0.000 0.268 40 A C 1.488 179.001 177.584 -0.118 0.000 1.111 40 A CA 0.275 52.228 52.037 -0.141 0.000 0.814 40 A CB 0.584 19.472 19.000 -0.187 0.000 1.093 40 A HN 0.106 nan 8.150 nan 0.000 0.498 41 A N -0.143 122.622 122.820 -0.092 0.000 1.930 41 A HA 0.042 4.363 4.320 0.002 0.000 0.215 41 A C 2.355 179.905 177.584 -0.056 0.000 1.176 41 A CA 1.963 53.963 52.037 -0.061 0.000 0.632 41 A CB -1.054 17.915 19.000 -0.050 0.000 0.819 41 A HN 1.568 nan 8.150 nan 0.000 0.445 42 S N -1.793 113.861 115.700 -0.077 0.000 2.402 42 S HA -0.146 4.325 4.470 0.002 0.000 0.229 42 S C 0.896 175.491 174.600 -0.008 0.000 1.021 42 S CA 1.159 59.329 58.200 -0.049 0.000 0.974 42 S CB -0.255 62.906 63.200 -0.065 0.000 0.800 42 S HN 0.494 nan 8.310 nan 0.000 0.484 43 Q N 0.337 120.114 119.800 -0.038 0.000 2.481 43 Q HA -0.126 4.215 4.340 0.002 0.000 0.272 43 Q C -0.720 175.466 176.000 0.309 0.000 1.157 43 Q CA 0.979 56.838 55.803 0.094 0.000 0.935 43 Q CB -1.288 27.525 28.738 0.126 0.000 1.338 43 Q HN 0.667 nan 8.270 nan 0.000 0.494 44 R N -0.403 120.234 120.500 0.227 0.000 2.807 44 R HA 0.545 4.886 4.340 0.002 0.000 0.276 44 R C 0.231 176.784 176.300 0.422 0.000 0.979 44 R CA -1.321 54.960 56.100 0.300 0.000 0.928 44 R CB 0.811 31.190 30.300 0.132 0.000 1.191 44 R HN 0.151 nan 8.270 nan 0.000 0.471 45 M N 1.722 121.588 119.600 0.444 0.000 2.238 45 M HA 0.087 4.568 4.480 0.002 0.000 0.350 45 M C -0.515 175.972 176.300 0.312 0.000 1.321 45 M CA 1.130 56.687 55.300 0.428 0.000 1.097 45 M CB 0.352 33.184 32.600 0.387 0.000 1.713 45 M HN 0.368 nan 8.290 nan 0.000 0.455 46 E N 6.402 126.704 120.200 0.170 0.000 2.256 46 E HA 0.506 4.857 4.350 0.002 0.000 0.267 46 E C -2.564 174.000 176.600 -0.060 0.000 0.892 46 E CA -2.185 54.157 56.400 -0.096 0.000 0.775 46 E CB 1.277 30.907 29.700 -0.116 0.000 1.207 46 E HN 0.479 nan 8.360 nan 0.000 0.420 47 P HA 0.091 nan 4.420 nan 0.000 0.271 47 P C -0.204 177.018 177.300 -0.129 0.000 1.216 47 P CA -0.221 62.838 63.100 -0.068 0.000 0.776 47 P CB 0.857 32.445 31.700 -0.187 0.000 0.881 48 R N 0.852 121.261 120.500 -0.151 0.000 2.590 48 R HA 0.507 4.848 4.340 0.002 0.000 0.410 48 R C -0.112 176.044 176.300 -0.241 0.000 1.010 48 R CA -0.309 55.676 56.100 -0.191 0.000 1.155 48 R CB 0.752 30.928 30.300 -0.207 0.000 1.455 48 R HN 0.557 nan 8.270 nan 0.000 0.567 49 A N 1.087 123.701 122.820 -0.344 0.000 2.486 49 A HA 0.603 4.924 4.320 0.002 0.000 0.300 49 A C -2.176 175.112 177.584 -0.492 0.000 1.048 49 A CA -1.190 50.524 52.037 -0.538 0.000 0.696 49 A CB 1.917 20.202 19.000 -1.191 0.000 1.278 49 A HN -0.182 nan 8.150 nan 0.000 0.405 50 P HA -0.111 nan 4.420 nan 0.000 0.220 50 P C 1.195 178.460 177.300 -0.060 0.000 1.148 50 P CA 1.241 64.266 63.100 -0.125 0.000 0.803 50 P CB -0.112 31.587 31.700 -0.003 0.000 0.782 51 W N -0.998 120.322 121.300 0.034 0.000 2.800 51 W HA 0.173 4.834 4.660 0.003 0.000 0.249 51 W C 1.149 177.692 176.519 0.039 0.000 1.294 51 W CA -0.250 57.113 57.345 0.031 0.000 1.402 51 W CB -1.182 28.286 29.460 0.013 0.000 1.126 51 W HN -0.129 nan 8.180 nan 0.000 0.652 52 I N 1.641 122.085 120.570 -0.211 0.000 3.427 52 I HA -0.021 4.151 4.170 0.002 0.000 0.288 52 I C 2.136 178.359 176.117 0.176 0.000 1.249 52 I CA 0.906 62.168 61.300 -0.063 0.000 1.421 52 I CB -0.210 37.680 38.000 -0.184 0.000 1.086 52 I HN -0.151 nan 8.210 nan 0.000 0.448 53 E N 0.392 120.670 120.200 0.131 0.000 2.204 53 E HA -0.292 4.060 4.350 0.002 0.000 0.195 53 E C 1.833 178.573 176.600 0.234 0.000 0.990 53 E CA 1.313 57.820 56.400 0.178 0.000 0.821 53 E CB -0.182 29.540 29.700 0.036 0.000 0.750 53 E HN 0.711 nan 8.360 nan 0.000 0.477 54 Q N 0.987 120.898 119.800 0.186 0.000 2.364 54 Q HA -0.046 4.295 4.340 0.002 0.000 0.207 54 Q C 0.216 176.327 176.000 0.184 0.000 0.970 54 Q CA 0.527 56.431 55.803 0.168 0.000 0.888 54 Q CB 0.004 28.825 28.738 0.137 0.000 0.951 54 Q HN 0.028 nan 8.270 nan 0.000 0.469 55 E N 1.816 122.116 120.200 0.167 0.000 2.413 55 E HA 0.141 4.492 4.350 0.002 0.000 0.263 55 E C 0.269 177.011 176.600 0.238 0.000 1.015 55 E CA 0.631 57.037 56.400 0.010 0.000 0.916 55 E CB 0.637 29.921 29.700 -0.693 0.000 0.947 55 E HN 0.373 nan 8.360 nan 0.000 0.440 56 G N 2.461 111.379 108.800 0.196 0.000 2.563 56 G HA2 0.200 4.162 3.960 0.002 0.000 0.283 56 G HA3 0.200 4.162 3.960 0.002 0.000 0.283 56 G C -1.506 173.611 174.900 0.362 0.000 1.309 56 G CA -0.862 44.399 45.100 0.269 0.000 1.022 56 G HN 0.308 nan 8.290 nan 0.000 0.501 57 P HA -0.083 nan 4.420 nan 0.000 0.216 57 P C 1.097 178.546 177.300 0.250 0.000 1.150 57 P CA 1.190 64.476 63.100 0.311 0.000 0.837 57 P CB 0.290 32.110 31.700 0.200 0.000 0.786 58 E N -0.954 119.358 120.200 0.186 0.000 2.118 58 E HA -0.209 4.142 4.350 0.002 0.000 0.195 58 E C 2.128 178.783 176.600 0.092 0.000 0.992 58 E CA 1.092 57.570 56.400 0.130 0.000 0.804 58 E CB -1.144 28.631 29.700 0.125 0.000 0.741 58 E HN 0.348 nan 8.360 nan 0.000 0.458 59 Y N -0.690 119.585 120.300 -0.043 0.000 2.114 59 Y HA -0.245 4.306 4.550 0.002 0.000 0.284 59 Y C 1.673 177.410 175.900 -0.273 0.000 1.143 59 Y CA 1.729 59.683 58.100 -0.245 0.000 1.135 59 Y CB -0.336 37.880 38.460 -0.407 0.000 0.980 59 Y HN 0.067 nan 8.280 nan 0.000 0.499 60 W N 0.729 122.173 121.300 0.240 0.000 2.388 60 W HA -0.137 4.525 4.660 0.003 0.000 0.294 60 W C 2.078 178.609 176.519 0.019 0.000 1.212 60 W CA 0.945 58.368 57.345 0.132 0.000 1.271 60 W CB -0.336 29.229 29.460 0.176 0.000 1.126 60 W HN 0.082 nan 8.180 nan 0.000 0.535 61 D N -0.445 120.077 120.400 0.204 0.000 2.117 61 D HA -0.117 4.524 4.640 0.002 0.000 0.198 61 D C 2.420 178.720 176.300 0.001 0.000 0.982 61 D CA 1.830 55.891 54.000 0.102 0.000 0.828 61 D CB -1.084 39.769 40.800 0.088 0.000 0.967 61 D HN 0.192 nan 8.370 nan 0.000 0.464 62 G N 0.899 109.655 108.800 -0.074 0.000 2.418 62 G HA2 -0.227 3.735 3.960 0.002 0.000 0.217 62 G HA3 -0.227 3.735 3.960 0.002 0.000 0.217 62 G C 1.527 176.294 174.900 -0.222 0.000 1.158 62 G CA 0.500 45.509 45.100 -0.152 0.000 0.771 62 G HN 0.145 nan 8.290 nan 0.000 0.545 63 E N 0.476 120.483 120.200 -0.322 0.000 2.107 63 E HA -0.061 4.290 4.350 0.002 0.000 0.191 63 E C 2.774 179.284 176.600 -0.150 0.000 0.982 63 E CA 1.128 57.337 56.400 -0.319 0.000 0.809 63 E CB -0.754 28.658 29.700 -0.479 0.000 0.756 63 E HN 0.318 nan 8.360 nan 0.000 0.459 64 T N 1.383 115.912 114.554 -0.042 0.000 2.708 64 T HA -0.132 4.219 4.350 0.002 0.000 0.266 64 T C 1.965 176.597 174.700 -0.113 0.000 1.037 64 T CA 1.199 63.291 62.100 -0.014 0.000 1.146 64 T CB -0.115 68.815 68.868 0.103 0.000 0.865 64 T HN 0.141 nan 8.240 nan 0.000 0.435 65 R N 0.847 121.293 120.500 -0.091 0.000 2.083 65 R HA -0.087 4.255 4.340 0.002 0.000 0.237 65 R C 2.585 178.799 176.300 -0.144 0.000 1.137 65 R CA 1.491 57.528 56.100 -0.105 0.000 0.951 65 R CB -0.177 30.076 30.300 -0.079 0.000 0.851 65 R HN 0.337 nan 8.270 nan 0.000 0.434 66 K N -0.046 120.258 120.400 -0.160 0.000 2.026 66 K HA -0.111 4.211 4.320 0.002 0.000 0.208 66 K C 2.020 178.500 176.600 -0.200 0.000 1.048 66 K CA 1.160 57.355 56.287 -0.153 0.000 0.929 66 K CB -0.306 32.077 32.500 -0.195 0.000 0.713 66 K HN -0.011 nan 8.250 nan 0.000 0.439 67 V N 1.401 121.135 119.914 -0.301 0.000 2.548 67 V HA -0.229 3.892 4.120 0.002 0.000 0.249 67 V C 1.647 177.446 176.094 -0.491 0.000 1.055 67 V CA 1.678 63.763 62.300 -0.358 0.000 1.065 67 V CB -0.165 31.492 31.823 -0.277 0.000 0.681 67 V HN 0.264 nan 8.190 nan 0.000 0.462 68 K N 0.111 120.216 120.400 -0.493 0.000 2.097 68 K HA -0.112 4.209 4.320 0.002 0.000 0.206 68 K C 2.243 178.644 176.600 -0.332 0.000 1.049 68 K CA 1.447 57.475 56.287 -0.431 0.000 0.933 68 K CB -0.411 31.936 32.500 -0.256 0.000 0.717 68 K HN 0.549 nan 8.250 nan 0.000 0.442 69 A N 1.110 123.794 122.820 -0.225 0.000 1.877 69 A HA -0.196 4.126 4.320 0.002 0.000 0.216 69 A C 1.731 179.190 177.584 -0.208 0.000 1.186 69 A CA 1.591 53.525 52.037 -0.172 0.000 0.620 69 A CB -0.741 18.189 19.000 -0.116 0.000 0.822 69 A HN 0.264 nan 8.150 nan 0.000 0.443 70 H N -0.568 118.249 119.070 -0.423 0.000 2.352 70 H HA -0.085 4.472 4.556 0.002 0.000 0.299 70 H C 2.617 177.503 175.328 -0.737 0.000 1.097 70 H CA 1.579 57.304 56.048 -0.539 0.000 1.311 70 H CB -0.302 29.108 29.762 -0.586 0.000 1.377 70 H HN 0.515 nan 8.280 nan 0.000 0.504 71 S N -0.277 114.882 115.700 -0.902 0.000 2.368 71 S HA -0.223 4.249 4.470 0.002 0.000 0.225 71 S C 2.184 176.523 174.600 -0.435 0.000 1.030 71 S CA 1.524 59.008 58.200 -1.193 0.000 0.999 71 S CB -0.043 62.351 63.200 -1.344 0.000 0.844 71 S HN 0.356 nan 8.310 nan 0.000 0.459 72 Q N 0.717 120.332 119.800 -0.309 0.000 2.119 72 Q HA -0.001 4.340 4.340 0.002 0.000 0.201 72 Q C 2.078 178.028 176.000 -0.084 0.000 0.972 72 Q CA 2.160 57.873 55.803 -0.149 0.000 0.847 72 Q CB -1.098 27.562 28.738 -0.130 0.000 0.903 72 Q HN 0.551 nan 8.270 nan 0.000 0.433 73 T N -0.429 114.063 114.554 -0.104 0.000 2.746 73 T HA -0.125 4.227 4.350 0.002 0.000 0.267 73 T C 1.316 176.106 174.700 0.151 0.000 1.039 73 T CA 1.508 63.603 62.100 -0.008 0.000 1.142 73 T CB -0.344 68.491 68.868 -0.056 0.000 0.866 73 T HN 0.526 nan 8.240 nan 0.000 0.444 74 H N 0.091 119.175 119.070 0.024 0.000 2.423 74 H HA 0.063 4.620 4.556 0.002 0.000 0.297 74 H C 2.704 178.076 175.328 0.073 0.000 1.075 74 H CA 0.744 56.857 56.048 0.109 0.000 1.342 74 H CB 0.170 30.041 29.762 0.181 0.000 1.395 74 H HN 0.157 nan 8.280 nan 0.000 0.530 75 R N 0.948 121.542 120.500 0.157 0.000 2.081 75 R HA -0.114 4.228 4.340 0.002 0.000 0.235 75 R C 2.112 178.440 176.300 0.048 0.000 1.131 75 R CA 1.230 57.383 56.100 0.089 0.000 0.960 75 R CB -0.152 30.172 30.300 0.040 0.000 0.856 75 R HN 0.069 nan 8.270 nan 0.000 0.436 76 V N 1.716 121.647 119.914 0.029 0.000 2.295 76 V HA -0.249 3.872 4.120 0.002 0.000 0.246 76 V C 1.733 177.805 176.094 -0.037 0.000 1.049 76 V CA 2.128 64.424 62.300 -0.008 0.000 1.024 76 V CB -0.579 31.236 31.823 -0.013 0.000 0.648 76 V HN 0.369 nan 8.190 nan 0.000 0.447 77 D N 0.270 120.668 120.400 -0.003 0.000 2.116 77 D HA -0.191 4.450 4.640 0.002 0.000 0.193 77 D C 2.118 178.339 176.300 -0.132 0.000 0.998 77 D CA 1.385 55.346 54.000 -0.065 0.000 0.836 77 D CB -0.437 40.400 40.800 0.062 0.000 0.951 77 D HN 0.342 nan 8.370 nan 0.000 0.449 78 L N 0.445 121.647 121.223 -0.034 0.000 2.043 78 L HA -0.151 4.190 4.340 0.002 0.000 0.212 78 L C 2.579 179.405 176.870 -0.073 0.000 1.075 78 L CA 1.639 56.471 54.840 -0.013 0.000 0.752 78 L CB -0.705 41.404 42.059 0.084 0.000 0.891 78 L HN 0.117 nan 8.230 nan 0.000 0.432 79 G N -1.249 107.507 108.800 -0.073 0.000 2.421 79 G HA2 -0.229 3.732 3.960 0.002 0.000 0.216 79 G HA3 -0.229 3.732 3.960 0.002 0.000 0.216 79 G C 1.562 176.347 174.900 -0.192 0.000 1.171 79 G CA 1.211 46.254 45.100 -0.096 0.000 0.775 79 G HN 0.301 nan 8.290 nan 0.000 0.543 80 T N 1.458 115.843 114.554 -0.282 0.000 2.684 80 T HA -0.070 4.281 4.350 0.002 0.000 0.267 80 T C 2.420 176.685 174.700 -0.726 0.000 1.036 80 T CA 1.082 62.871 62.100 -0.517 0.000 1.148 80 T CB -0.227 68.300 68.868 -0.569 0.000 0.863 80 T HN 0.146 nan 8.240 nan 0.000 0.436 81 L N 0.090 120.953 121.223 -0.601 0.000 2.156 81 L HA 0.036 4.378 4.340 0.002 0.000 0.208 81 L C 2.848 179.580 176.870 -0.230 0.000 1.095 81 L CA 1.000 55.495 54.840 -0.576 0.000 0.770 81 L CB -0.404 41.060 42.059 -0.991 0.000 0.914 81 L HN 0.108 nan 8.230 nan 0.000 0.439 82 R N 0.059 120.444 120.500 -0.192 0.000 2.096 82 R HA -0.134 4.207 4.340 0.002 0.000 0.235 82 R C 2.295 178.578 176.300 -0.028 0.000 1.127 82 R CA 1.368 57.421 56.100 -0.079 0.000 0.968 82 R CB -0.451 29.803 30.300 -0.076 0.000 0.861 82 R HN 0.427 nan 8.270 nan 0.000 0.440 83 G N -0.395 108.350 108.800 -0.092 0.000 2.421 83 G HA2 -0.257 3.704 3.960 0.002 0.000 0.216 83 G HA3 -0.257 3.704 3.960 0.002 0.000 0.216 83 G C 0.947 175.871 174.900 0.039 0.000 1.171 83 G CA 0.520 45.594 45.100 -0.044 0.000 0.775 83 G HN 0.261 nan 8.290 nan 0.000 0.543 84 Y N -0.195 120.018 120.300 -0.145 0.000 2.224 84 Y HA -0.025 4.526 4.550 0.003 0.000 0.289 84 Y C 2.130 177.835 175.900 -0.326 0.000 1.146 84 Y CA 0.129 58.065 58.100 -0.274 0.000 1.182 84 Y CB -0.731 37.467 38.460 -0.438 0.000 0.983 84 Y HN 0.317 nan 8.280 nan 0.000 0.524 85 Y N -0.372 120.006 120.300 0.130 0.000 2.457 85 Y HA 0.130 4.681 4.550 0.002 0.000 0.263 85 Y C 0.883 176.824 175.900 0.067 0.000 1.164 85 Y CA -0.258 57.905 58.100 0.105 0.000 1.274 85 Y CB -0.340 38.207 38.460 0.144 0.000 1.097 85 Y HN 0.055 nan 8.280 nan 0.000 0.523 86 N N 1.768 120.555 118.700 0.145 0.000 2.714 86 N HA -0.242 4.499 4.740 0.002 0.000 0.253 86 N C -0.930 174.641 175.510 0.102 0.000 1.024 86 N CA 0.601 53.708 53.050 0.095 0.000 0.726 86 N CB -0.911 37.622 38.487 0.076 0.000 0.908 86 N HN 0.509 nan 8.380 nan 0.000 0.542 87 Q N -0.282 119.575 119.800 0.095 0.000 2.257 87 Q HA 0.546 4.888 4.340 0.002 0.000 0.262 87 Q C 0.328 176.375 176.000 0.079 0.000 0.997 87 Q CA -0.626 55.232 55.803 0.091 0.000 0.873 87 Q CB 1.387 30.151 28.738 0.044 0.000 1.312 87 Q HN 0.512 nan 8.270 nan 0.000 0.450 88 S N -0.421 115.342 115.700 0.105 0.000 2.655 88 S HA 0.043 4.514 4.470 0.002 0.000 0.265 88 S C 0.892 175.552 174.600 0.100 0.000 1.240 88 S CA -0.209 58.042 58.200 0.086 0.000 0.986 88 S CB 0.769 64.014 63.200 0.074 0.000 0.985 88 S HN 0.812 nan 8.310 nan 0.000 0.562 89 E N 0.379 120.623 120.200 0.073 0.000 2.274 89 E HA -0.009 4.342 4.350 0.002 0.000 0.194 89 E C 1.775 178.423 176.600 0.080 0.000 0.996 89 E CA 0.888 57.330 56.400 0.070 0.000 0.840 89 E CB -0.454 29.274 29.700 0.046 0.000 0.772 89 E HN 0.711 nan 8.360 nan 0.000 0.491 90 A N 1.844 124.707 122.820 0.072 0.000 2.016 90 A HA 0.161 4.483 4.320 0.002 0.000 0.217 90 A C 1.500 179.112 177.584 0.046 0.000 1.162 90 A CA 0.816 52.884 52.037 0.052 0.000 0.662 90 A CB -0.419 18.604 19.000 0.038 0.000 0.812 90 A HN 0.304 nan 8.150 nan 0.000 0.450 91 G N -0.730 108.114 108.800 0.074 0.000 2.425 91 G HA2 0.426 4.387 3.960 0.002 0.000 0.302 91 G HA3 0.426 4.387 3.960 0.002 0.000 0.302 91 G C -0.170 174.682 174.900 -0.079 0.000 1.159 91 G CA 0.261 45.350 45.100 -0.019 0.000 0.865 91 G HN 0.232 nan 8.290 nan 0.000 0.515 92 S N 0.289 115.859 115.700 -0.217 0.000 2.513 92 S HA 0.444 4.915 4.470 0.002 0.000 0.276 92 S C -0.322 173.993 174.600 -0.475 0.000 1.254 92 S CA -0.691 57.395 58.200 -0.190 0.000 1.053 92 S CB 0.073 63.205 63.200 -0.114 0.000 0.958 92 S HN 0.567 nan 8.310 nan 0.000 0.491 93 H N 2.072 121.142 119.070 -0.001 0.000 2.834 93 H HA 0.472 5.030 4.556 0.002 0.000 0.369 93 H C -0.627 174.693 175.328 -0.014 0.000 1.174 93 H CA -0.653 55.367 56.048 -0.046 0.000 1.165 93 H CB 1.953 31.735 29.762 0.034 0.000 1.820 93 H HN 0.519 nan 8.280 nan 0.000 0.558 94 T N 1.986 116.560 114.554 0.033 0.000 2.824 94 T HA 0.376 4.727 4.350 0.002 0.000 0.282 94 T C -0.011 174.735 174.700 0.076 0.000 0.993 94 T CA -0.813 61.306 62.100 0.032 0.000 0.967 94 T CB 1.398 70.245 68.868 -0.035 0.000 0.960 94 T HN 0.463 nan 8.240 nan 0.000 0.441 95 V N 1.580 121.523 119.914 0.048 0.000 2.628 95 V HA 0.777 4.899 4.120 0.002 0.000 0.306 95 V C -0.949 175.014 176.094 -0.218 0.000 1.045 95 V CA -0.828 61.398 62.300 -0.123 0.000 0.905 95 V CB 1.728 33.391 31.823 -0.268 0.000 0.997 95 V HN 0.875 nan 8.190 nan 0.000 0.436 96 Q N 2.919 122.526 119.800 -0.321 0.000 2.347 96 Q HA 0.637 4.979 4.340 0.002 0.000 0.271 96 Q C -1.051 174.825 176.000 -0.207 0.000 1.064 96 Q CA -0.677 55.053 55.803 -0.122 0.000 0.800 96 Q CB 3.293 32.027 28.738 -0.008 0.000 1.304 96 Q HN 0.877 nan 8.270 nan 0.000 0.438 97 R N 2.677 123.242 120.500 0.108 0.000 2.628 97 R HA 0.622 4.964 4.340 0.002 0.000 0.288 97 R C -1.645 174.846 176.300 0.317 0.000 0.980 97 R CA -0.560 55.674 56.100 0.223 0.000 0.891 97 R CB 1.656 32.223 30.300 0.445 0.000 1.188 97 R HN 0.607 nan 8.270 nan 0.000 0.450 98 M N 5.083 124.792 119.600 0.181 0.000 2.386 98 M HA 0.381 4.862 4.480 0.002 0.000 0.293 98 M C -2.099 174.305 176.300 0.173 0.000 1.120 98 M CA -0.633 54.670 55.300 0.006 0.000 0.909 98 M CB 1.928 34.461 32.600 -0.111 0.000 1.661 98 M HN 0.732 nan 8.290 nan 0.000 0.452 99 Y N 1.270 121.720 120.300 0.249 0.000 2.638 99 Y HA 0.931 5.483 4.550 0.002 0.000 0.335 99 Y C -0.522 175.588 175.900 0.351 0.000 1.155 99 Y CA -0.484 57.840 58.100 0.373 0.000 1.046 99 Y CB 0.991 39.738 38.460 0.478 0.000 1.303 99 Y HN 0.965 nan 8.280 nan 0.000 0.460 100 G N -0.675 108.346 108.800 0.368 0.000 2.323 100 G HA2 0.479 4.441 3.960 0.002 0.000 0.291 100 G HA3 0.479 4.441 3.960 0.002 0.000 0.291 100 G C -1.632 172.985 174.900 -0.472 0.000 1.278 100 G CA -0.392 44.816 45.100 0.181 0.000 0.860 100 G HN 1.641 nan 8.290 nan 0.000 0.504 101 c N -0.872 117.606 118.600 -0.204 0.000 2.898 101 c HA 0.901 5.473 4.570 0.002 0.000 0.304 101 c C -1.326 172.745 174.090 -0.032 0.000 1.237 101 c CA -1.186 55.030 56.329 -0.190 0.000 1.529 101 c CB 1.633 44.173 42.510 0.049 0.000 2.021 101 c HN 0.717 nan 8.230 nan 0.000 0.474 102 D N 1.009 121.362 120.400 -0.077 0.000 2.252 102 D HA 0.664 5.305 4.640 0.002 0.000 0.245 102 D C -0.149 176.075 176.300 -0.127 0.000 1.009 102 D CA -0.127 53.855 54.000 -0.031 0.000 0.870 102 D CB 2.093 42.894 40.800 0.002 0.000 1.251 102 D HN 0.915 nan 8.370 nan 0.000 0.460 103 V N -1.423 118.454 119.914 -0.061 0.000 2.864 103 V HA 0.975 5.097 4.120 0.002 0.000 0.314 103 V C 0.540 176.597 176.094 -0.061 0.000 1.073 103 V CA -0.663 61.606 62.300 -0.052 0.000 0.956 103 V CB 1.545 33.366 31.823 -0.004 0.000 1.023 103 V HN 0.512 nan 8.190 nan 0.000 0.435 104 G N 1.265 110.048 108.800 -0.028 0.000 2.574 104 G HA2 0.401 4.362 3.960 0.002 0.000 0.248 104 G HA3 0.401 4.362 3.960 0.002 0.000 0.248 104 G C 0.780 175.691 174.900 0.018 0.000 1.422 104 G CA 0.178 45.263 45.100 -0.026 0.000 1.051 104 G HN 0.893 nan 8.290 nan 0.000 0.560 105 S N 0.629 116.358 115.700 0.048 0.000 2.402 105 S HA -0.109 4.362 4.470 0.002 0.000 0.229 105 S C 1.735 176.495 174.600 0.267 0.000 1.021 105 S CA 1.627 59.899 58.200 0.120 0.000 0.974 105 S CB -0.211 63.038 63.200 0.081 0.000 0.800 105 S HN 0.742 nan 8.310 nan 0.000 0.484 106 D N -1.086 119.442 120.400 0.213 0.000 2.336 106 D HA -0.065 4.576 4.640 0.002 0.000 0.229 106 D C -0.242 176.272 176.300 0.358 0.000 1.061 106 D CA -0.171 53.967 54.000 0.228 0.000 0.875 106 D CB -0.630 40.243 40.800 0.122 0.000 0.904 106 D HN 0.400 nan 8.370 nan 0.000 0.525 107 W N 0.538 121.859 121.300 0.036 0.000 3.834 107 W HA -0.250 4.411 4.660 0.002 0.000 0.320 107 W C -0.122 176.420 176.519 0.038 0.000 1.201 107 W CA -0.176 57.193 57.345 0.040 0.000 0.701 107 W CB -2.509 26.961 29.460 0.016 0.000 2.264 107 W HN 0.066 nan 8.180 nan 0.000 1.413 108 R N -0.207 120.421 120.500 0.214 0.000 2.720 108 R HA 0.556 4.897 4.340 0.002 0.000 0.272 108 R C 0.138 176.535 176.300 0.162 0.000 0.991 108 R CA -1.402 54.803 56.100 0.175 0.000 1.010 108 R CB 0.756 31.142 30.300 0.143 0.000 1.141 108 R HN -0.153 nan 8.270 nan 0.000 0.494 109 F N 1.909 121.879 119.950 0.034 0.000 2.623 109 F HA -0.132 4.395 4.527 0.001 0.000 0.386 109 F C 0.572 176.384 175.800 0.020 0.000 1.068 109 F CA 0.407 58.416 58.000 0.015 0.000 1.265 109 F CB 0.460 39.458 39.000 -0.004 0.000 1.026 109 F HN 0.402 nan 8.300 nan 0.000 0.568 110 L N 5.566 126.362 121.223 -0.713 0.000 2.519 110 L HA 0.397 4.738 4.340 0.002 0.000 0.194 110 L C -0.123 176.285 176.870 -0.771 0.000 1.072 110 L CA 0.821 55.352 54.840 -0.516 0.000 0.845 110 L CB -0.134 41.764 42.059 -0.269 0.000 1.138 110 L HN 0.787 nan 8.230 nan 0.000 0.487 111 R N -1.790 118.081 120.500 -1.049 0.000 2.690 111 R HA 0.678 5.019 4.340 0.002 0.000 0.269 111 R C -0.860 175.190 176.300 -0.417 0.000 1.037 111 R CA -0.420 55.307 56.100 -0.623 0.000 0.877 111 R CB 0.522 30.748 30.300 -0.124 0.000 1.255 111 R HN 0.027 nan 8.270 nan 0.000 0.467 112 G N 0.370 109.182 108.800 0.021 0.000 2.574 112 G HA2 0.739 4.700 3.960 0.002 0.000 0.299 112 G HA3 0.739 4.700 3.960 0.002 0.000 0.299 112 G C -1.773 173.156 174.900 0.048 0.000 1.298 112 G CA -0.999 44.086 45.100 -0.026 0.000 0.952 112 G HN 0.597 nan 8.290 nan 0.000 0.477 113 Y N -0.990 119.465 120.300 0.258 0.000 2.581 113 Y HA 0.770 5.321 4.550 0.002 0.000 0.337 113 Y C -0.918 175.223 175.900 0.402 0.000 1.108 113 Y CA -1.513 56.743 58.100 0.261 0.000 1.033 113 Y CB 2.004 40.577 38.460 0.188 0.000 1.318 113 Y HN 0.736 nan 8.280 nan 0.000 0.459 114 H N 1.911 121.253 119.070 0.454 0.000 3.179 114 H HA 0.439 4.997 4.556 0.002 0.000 0.331 114 H C -2.058 173.589 175.328 0.532 0.000 1.013 114 H CA -0.431 55.925 56.048 0.513 0.000 1.430 114 H CB 1.732 31.748 29.762 0.423 0.000 1.895 114 H HN 1.024 nan 8.280 nan 0.000 0.468 115 Q N 3.590 123.520 119.800 0.217 0.000 2.397 115 Q HA 0.371 4.713 4.340 0.002 0.000 0.275 115 Q C -1.743 174.446 176.000 0.314 0.000 1.090 115 Q CA -1.002 54.996 55.803 0.324 0.000 0.809 115 Q CB 3.445 32.340 28.738 0.262 0.000 1.362 115 Q HN 0.526 nan 8.270 nan 0.000 0.431 116 Y N 0.191 120.659 120.300 0.279 0.000 2.492 116 Y HA 0.749 5.300 4.550 0.002 0.000 0.346 116 Y C -1.621 174.454 175.900 0.291 0.000 0.997 116 Y CA -0.657 57.615 58.100 0.287 0.000 1.025 116 Y CB 1.835 40.531 38.460 0.393 0.000 1.263 116 Y HN 0.721 nan 8.280 nan 0.000 0.454 117 A N 4.171 127.102 122.820 0.186 0.000 2.435 117 A HA 0.673 4.994 4.320 0.002 0.000 0.304 117 A C -2.563 175.140 177.584 0.199 0.000 1.064 117 A CA -0.582 51.601 52.037 0.243 0.000 0.727 117 A CB 1.174 20.249 19.000 0.124 0.000 1.284 117 A HN 0.664 nan 8.150 nan 0.000 0.415 118 Y N 1.193 121.552 120.300 0.099 0.000 2.350 118 Y HA 0.441 4.992 4.550 0.002 0.000 0.338 118 Y C -0.228 175.663 175.900 -0.014 0.000 0.961 118 Y CA -1.075 57.016 58.100 -0.016 0.000 1.100 118 Y CB 1.178 39.587 38.460 -0.086 0.000 1.179 118 Y HN 0.894 nan 8.280 nan 0.000 0.454 119 D N 4.346 124.491 120.400 -0.425 0.000 2.772 119 D HA -0.180 4.462 4.640 0.002 0.000 0.233 119 D C 1.092 177.291 176.300 -0.168 0.000 1.143 119 D CA 1.926 55.699 54.000 -0.379 0.000 0.700 119 D CB -1.204 39.261 40.800 -0.558 0.000 1.076 119 D HN 1.290 nan 8.370 nan 0.000 0.430 120 G N -0.420 108.333 108.800 -0.080 0.000 2.143 120 G HA2 -0.351 3.610 3.960 0.002 0.000 0.249 120 G HA3 -0.351 3.610 3.960 0.002 0.000 0.249 120 G C 0.234 175.139 174.900 0.009 0.000 0.981 120 G CA 0.658 45.741 45.100 -0.029 0.000 0.665 120 G HN 0.586 nan 8.290 nan 0.000 0.528 121 K N 0.611 121.035 120.400 0.041 0.000 2.378 121 K HA 0.425 4.747 4.320 0.002 0.000 0.252 121 K C -0.697 176.002 176.600 0.165 0.000 0.931 121 K CA -0.968 55.368 56.287 0.083 0.000 0.794 121 K CB 0.958 33.500 32.500 0.070 0.000 1.181 121 K HN -0.005 nan 8.250 nan 0.000 0.425 122 D N 3.025 123.521 120.400 0.160 0.000 2.752 122 D HA -0.163 4.478 4.640 0.002 0.000 0.225 122 D C 0.009 176.485 176.300 0.294 0.000 1.104 122 D CA 0.911 55.038 54.000 0.212 0.000 0.832 122 D CB 0.269 41.160 40.800 0.153 0.000 1.161 122 D HN 0.486 nan 8.370 nan 0.000 0.505 123 Y N 3.054 123.488 120.300 0.224 0.000 2.583 123 Y HA 0.375 4.927 4.550 0.003 0.000 0.270 123 Y C 0.312 176.289 175.900 0.129 0.000 1.113 123 Y CA 0.058 58.287 58.100 0.216 0.000 1.307 123 Y CB 0.623 39.288 38.460 0.341 0.000 1.369 123 Y HN 0.441 nan 8.280 nan 0.000 0.506 124 I N 0.755 121.443 120.570 0.196 0.000 2.752 124 I HA 0.674 4.845 4.170 0.002 0.000 0.295 124 I C -1.844 174.513 176.117 0.400 0.000 1.219 124 I CA -1.009 60.338 61.300 0.078 0.000 1.030 124 I CB 2.052 39.880 38.000 -0.287 0.000 1.259 124 I HN 0.170 nan 8.210 nan 0.000 0.423 125 A N 6.321 129.430 122.820 0.482 0.000 2.455 125 A HA 0.642 4.964 4.320 0.002 0.000 0.300 125 A C -1.705 176.252 177.584 0.622 0.000 1.040 125 A CA -0.530 51.842 52.037 0.558 0.000 0.697 125 A CB 1.612 20.821 19.000 0.348 0.000 1.265 125 A HN 0.641 nan 8.150 nan 0.000 0.407 126 L N 2.033 123.575 121.223 0.531 0.000 2.410 126 L HA 0.292 4.634 4.340 0.002 0.000 0.273 126 L C 0.516 177.420 176.870 0.055 0.000 1.152 126 L CA 0.540 55.375 54.840 -0.008 0.000 0.855 126 L CB 0.125 42.137 42.059 -0.079 0.000 1.129 126 L HN 0.707 nan 8.230 nan 0.000 0.463 127 K N 3.396 123.764 120.400 -0.054 0.000 2.120 127 K HA 0.040 4.361 4.320 0.002 0.000 0.245 127 K C 0.829 177.443 176.600 0.024 0.000 1.024 127 K CA -0.262 56.034 56.287 0.015 0.000 0.906 127 K CB 0.580 33.077 32.500 -0.006 0.000 1.051 127 K HN 0.685 nan 8.250 nan 0.000 0.491 128 E N 1.268 121.502 120.200 0.056 0.000 2.160 128 E HA -0.231 4.121 4.350 0.002 0.000 0.195 128 E C 1.014 177.651 176.600 0.062 0.000 0.991 128 E CA 1.737 58.184 56.400 0.078 0.000 0.810 128 E CB 0.077 29.819 29.700 0.069 0.000 0.742 128 E HN 0.595 nan 8.360 nan 0.000 0.466 129 D N 0.187 120.601 120.400 0.023 0.000 2.350 129 D HA -0.186 4.456 4.640 0.002 0.000 0.216 129 D C 1.147 177.436 176.300 -0.018 0.000 0.968 129 D CA 0.511 54.517 54.000 0.010 0.000 0.894 129 D CB -0.333 40.464 40.800 -0.004 0.000 0.909 129 D HN 0.403 nan 8.370 nan 0.000 0.520 130 L N -1.938 119.255 121.223 -0.050 0.000 4.291 130 L HA -0.285 4.057 4.340 0.002 0.000 0.413 130 L C 1.191 177.953 176.870 -0.181 0.000 1.162 130 L CA 0.553 55.331 54.840 -0.104 0.000 0.961 130 L CB -1.521 40.517 42.059 -0.035 0.000 2.095 130 L HN 0.168 nan 8.230 nan 0.000 0.838 131 R N -1.063 119.317 120.500 -0.199 0.000 2.556 131 R HA 0.204 4.546 4.340 0.002 0.000 0.276 131 R C 0.467 176.624 176.300 -0.239 0.000 0.931 131 R CA 0.790 56.787 56.100 -0.172 0.000 1.061 131 R CB 1.046 31.300 30.300 -0.077 0.000 1.432 131 R HN 0.468 nan 8.270 nan 0.000 0.547 132 S N -1.470 114.030 115.700 -0.334 0.000 2.651 132 S HA 0.570 5.041 4.470 0.002 0.000 0.279 132 S C -1.435 172.921 174.600 -0.407 0.000 1.148 132 S CA -0.948 57.088 58.200 -0.273 0.000 0.837 132 S CB 1.400 64.564 63.200 -0.060 0.000 1.138 132 S HN 0.177 nan 8.310 nan 0.000 0.478 133 W N 0.245 121.588 121.300 0.072 0.000 2.736 133 W HA 0.580 5.242 4.660 0.004 0.000 0.335 133 W C -0.563 175.980 176.519 0.041 0.000 1.059 133 W CA -0.579 56.813 57.345 0.078 0.000 1.226 133 W CB 2.183 31.683 29.460 0.067 0.000 1.416 133 W HN 0.554 nan 8.180 nan 0.000 0.505 134 T N 2.836 117.576 114.554 0.310 0.000 2.743 134 T HA 0.595 4.947 4.350 0.002 0.000 0.292 134 T C -0.352 174.419 174.700 0.118 0.000 0.972 134 T CA -0.351 61.852 62.100 0.173 0.000 0.967 134 T CB 0.556 69.513 68.868 0.147 0.000 0.926 134 T HN 0.467 nan 8.240 nan 0.000 0.459 135 A N 2.319 125.147 122.820 0.013 0.000 2.409 135 A HA 0.709 5.030 4.320 0.002 0.000 0.300 135 A C 0.958 178.466 177.584 -0.126 0.000 1.273 135 A CA -0.769 51.185 52.037 -0.137 0.000 0.774 135 A CB 0.572 19.423 19.000 -0.249 0.000 1.144 135 A HN 0.880 nan 8.150 nan 0.000 0.472 136 A N 2.100 124.858 122.820 -0.102 0.000 2.251 136 A HA 0.436 4.757 4.320 0.002 0.000 0.209 136 A C 0.478 178.046 177.584 -0.026 0.000 1.187 136 A CA 1.081 53.099 52.037 -0.031 0.000 0.823 136 A CB -0.295 18.720 19.000 0.025 0.000 0.846 136 A HN 0.836 nan 8.150 nan 0.000 0.486 137 D N -3.672 116.682 120.400 -0.078 0.000 2.652 137 D HA 0.338 4.980 4.640 0.002 0.000 0.285 137 D C 0.705 176.928 176.300 -0.129 0.000 1.173 137 D CA -0.713 53.264 54.000 -0.038 0.000 0.981 137 D CB 0.000 40.855 40.800 0.092 0.000 1.440 137 D HN -0.177 nan 8.370 nan 0.000 0.485 138 M N 0.008 119.544 119.600 -0.107 0.000 2.159 138 M HA 0.022 4.504 4.480 0.002 0.000 0.263 138 M C 1.965 178.079 176.300 -0.310 0.000 1.063 138 M CA 1.721 56.915 55.300 -0.178 0.000 1.110 138 M CB -1.396 31.128 32.600 -0.128 0.000 1.374 138 M HN 0.675 nan 8.290 nan 0.000 0.411 139 A N 0.427 123.045 122.820 -0.337 0.000 1.898 139 A HA 0.072 4.393 4.320 0.002 0.000 0.216 139 A C 2.438 179.720 177.584 -0.504 0.000 1.181 139 A CA 1.866 53.590 52.037 -0.521 0.000 0.620 139 A CB -0.807 17.831 19.000 -0.602 0.000 0.819 139 A HN 0.472 nan 8.150 nan 0.000 0.442 140 A N -1.139 121.345 122.820 -0.559 0.000 2.015 140 A HA -0.141 4.180 4.320 0.002 0.000 0.219 140 A C 2.071 179.225 177.584 -0.716 0.000 1.163 140 A CA 1.422 52.870 52.037 -0.982 0.000 0.646 140 A CB -0.383 17.926 19.000 -1.151 0.000 0.806 140 A HN 0.522 nan 8.150 nan 0.000 0.448 141 Q N -0.490 118.970 119.800 -0.566 0.000 2.119 141 Q HA -0.122 4.220 4.340 0.002 0.000 0.201 141 Q C 2.126 177.535 176.000 -0.984 0.000 0.972 141 Q CA 1.938 57.356 55.803 -0.641 0.000 0.847 141 Q CB -0.805 27.681 28.738 -0.420 0.000 0.903 141 Q HN 0.675 nan 8.270 nan 0.000 0.433 142 T N 0.811 114.927 114.554 -0.729 0.000 2.720 142 T HA -0.122 4.230 4.350 0.002 0.000 0.268 142 T C 1.919 176.292 174.700 -0.546 0.000 1.037 142 T CA 1.836 63.583 62.100 -0.590 0.000 1.144 142 T CB -0.316 68.129 68.868 -0.706 0.000 0.864 142 T HN 0.323 nan 8.240 nan 0.000 0.444 143 T N 1.565 115.754 114.554 -0.608 0.000 2.746 143 T HA -0.073 4.278 4.350 0.002 0.000 0.267 143 T C 1.956 176.137 174.700 -0.865 0.000 1.039 143 T CA 1.210 62.879 62.100 -0.719 0.000 1.142 143 T CB -0.176 68.204 68.868 -0.814 0.000 0.866 143 T HN 0.411 nan 8.240 nan 0.000 0.444 144 K N 0.385 120.304 120.400 -0.801 0.000 2.032 144 K HA -0.210 4.111 4.320 0.002 0.000 0.209 144 K C 2.069 178.477 176.600 -0.320 0.000 1.048 144 K CA 1.797 57.709 56.287 -0.625 0.000 0.927 144 K CB -0.259 31.957 32.500 -0.474 0.000 0.712 144 K HN 0.594 nan 8.250 nan 0.000 0.441 145 H N -0.160 118.783 119.070 -0.211 0.000 2.352 145 H HA -0.100 4.457 4.556 0.002 0.000 0.299 145 H C 2.070 177.346 175.328 -0.087 0.000 1.097 145 H CA 1.662 57.637 56.048 -0.122 0.000 1.311 145 H CB 0.114 29.801 29.762 -0.126 0.000 1.377 145 H HN 0.214 nan 8.280 nan 0.000 0.504 146 K N -0.110 120.293 120.400 0.005 0.000 2.103 146 K HA -0.141 4.181 4.320 0.002 0.000 0.204 146 K C 1.664 178.358 176.600 0.156 0.000 1.052 146 K CA 1.006 57.324 56.287 0.051 0.000 0.945 146 K CB 0.029 32.545 32.500 0.028 0.000 0.722 146 K HN 0.304 nan 8.250 nan 0.000 0.443 147 W N 1.980 123.158 121.300 -0.203 0.000 2.467 147 W HA -0.013 4.648 4.660 0.001 0.000 0.275 147 W C 1.681 178.139 176.519 -0.101 0.000 1.239 147 W CA 0.419 57.627 57.345 -0.227 0.000 1.266 147 W CB -0.439 28.705 29.460 -0.527 0.000 1.112 147 W HN 0.182 nan 8.180 nan 0.000 0.576 148 E N -0.116 120.165 120.200 0.136 0.000 2.047 148 E HA -0.124 4.227 4.350 0.002 0.000 0.191 148 E C 2.339 178.851 176.600 -0.147 0.000 0.987 148 E CA 1.409 57.857 56.400 0.080 0.000 0.799 148 E CB -0.428 29.343 29.700 0.119 0.000 0.752 148 E HN 0.094 nan 8.360 nan 0.000 0.449 149 A N 1.231 123.999 122.820 -0.086 0.000 1.972 149 A HA -0.065 4.257 4.320 0.002 0.000 0.219 149 A C 2.232 179.712 177.584 -0.172 0.000 1.169 149 A CA 1.558 53.513 52.037 -0.137 0.000 0.635 149 A CB -0.365 18.617 19.000 -0.029 0.000 0.810 149 A HN 0.267 nan 8.150 nan 0.000 0.446 150 A N -2.079 120.694 122.820 -0.079 0.000 2.251 150 A HA 0.206 4.528 4.320 0.002 0.000 0.209 150 A C 0.651 178.265 177.584 0.049 0.000 1.187 150 A CA 0.476 52.515 52.037 0.003 0.000 0.823 150 A CB -0.584 18.421 19.000 0.008 0.000 0.846 150 A HN 0.629 nan 8.150 nan 0.000 0.486 151 H N -1.828 117.277 119.070 0.058 0.000 2.791 151 H HA -0.143 4.415 4.556 0.002 0.000 0.302 151 H C 1.224 176.565 175.328 0.023 0.000 1.198 151 H CA 0.577 56.657 56.048 0.053 0.000 1.145 151 H CB -2.089 27.685 29.762 0.020 0.000 1.385 151 H HN 0.302 nan 8.280 nan 0.000 0.409 152 V N 0.095 120.049 119.914 0.067 0.000 2.332 152 V HA -0.302 3.820 4.120 0.002 0.000 0.248 152 V C 2.665 178.798 176.094 0.065 0.000 1.055 152 V CA 2.265 64.536 62.300 -0.048 0.000 1.038 152 V CB -0.633 30.996 31.823 -0.325 0.000 0.651 152 V HN 0.716 nan 8.190 nan 0.000 0.450 153 A N -0.274 122.684 122.820 0.232 0.000 1.933 153 A HA -0.240 4.082 4.320 0.002 0.000 0.218 153 A C 2.100 179.663 177.584 -0.036 0.000 1.175 153 A CA 1.927 53.976 52.037 0.020 0.000 0.628 153 A CB -0.466 18.443 19.000 -0.152 0.000 0.814 153 A HN 0.575 nan 8.150 nan 0.000 0.444 154 E N -0.032 120.181 120.200 0.022 0.000 2.085 154 E HA -0.218 4.134 4.350 0.002 0.000 0.194 154 E C 2.233 178.816 176.600 -0.029 0.000 0.994 154 E CA 1.754 58.154 56.400 -0.000 0.000 0.801 154 E CB -0.268 29.454 29.700 0.037 0.000 0.743 154 E HN 0.769 nan 8.360 nan 0.000 0.453 155 Q N -0.346 119.434 119.800 -0.034 0.000 2.050 155 Q HA -0.139 4.202 4.340 0.002 0.000 0.202 155 Q C 1.938 177.899 176.000 -0.064 0.000 0.980 155 Q CA 0.878 56.645 55.803 -0.061 0.000 0.840 155 Q CB -0.079 28.600 28.738 -0.099 0.000 0.898 155 Q HN 0.163 nan 8.270 nan 0.000 0.424 156 L N 0.660 121.827 121.223 -0.094 0.000 2.046 156 L HA -0.161 4.181 4.340 0.002 0.000 0.208 156 L C 2.325 179.186 176.870 -0.015 0.000 1.077 156 L CA 1.711 56.506 54.840 -0.075 0.000 0.747 156 L CB -0.908 41.062 42.059 -0.147 0.000 0.896 156 L HN 0.183 nan 8.230 nan 0.000 0.432 157 R N -0.544 119.919 120.500 -0.062 0.000 2.091 157 R HA -0.192 4.149 4.340 0.002 0.000 0.238 157 R C 2.184 178.414 176.300 -0.116 0.000 1.136 157 R CA 1.546 57.590 56.100 -0.092 0.000 0.959 157 R CB -0.156 30.083 30.300 -0.102 0.000 0.856 157 R HN 0.347 nan 8.270 nan 0.000 0.437 158 A N 0.029 122.806 122.820 -0.073 0.000 1.902 158 A HA -0.233 4.088 4.320 0.002 0.000 0.217 158 A C 2.007 179.570 177.584 -0.034 0.000 1.181 158 A CA 1.462 53.460 52.037 -0.064 0.000 0.623 158 A CB -0.877 18.102 19.000 -0.034 0.000 0.818 158 A HN 0.646 nan 8.150 nan 0.000 0.443 159 Y N 0.428 120.673 120.300 -0.091 0.000 2.145 159 Y HA -0.125 4.427 4.550 0.002 0.000 0.286 159 Y C 1.894 177.779 175.900 -0.025 0.000 1.145 159 Y CA 1.879 59.944 58.100 -0.059 0.000 1.148 159 Y CB -0.381 38.017 38.460 -0.103 0.000 0.981 159 Y HN 0.193 nan 8.280 nan 0.000 0.507 160 L N -0.038 121.035 121.223 -0.250 0.000 2.109 160 L HA -0.143 4.198 4.340 0.002 0.000 0.207 160 L C 2.157 178.874 176.870 -0.254 0.000 1.086 160 L CA 1.634 56.316 54.840 -0.262 0.000 0.760 160 L CB -0.414 41.638 42.059 -0.011 0.000 0.910 160 L HN 0.250 nan 8.230 nan 0.000 0.437 161 E N -0.546 119.404 120.200 -0.417 0.000 2.385 161 E HA -0.008 4.344 4.350 0.002 0.000 0.194 161 E C 1.672 178.099 176.600 -0.288 0.000 1.013 161 E CA 0.493 56.520 56.400 -0.623 0.000 0.866 161 E CB 0.197 29.457 29.700 -0.733 0.000 0.832 161 E HN 0.516 nan 8.360 nan 0.000 0.500 162 G N 0.448 109.128 108.800 -0.201 0.000 2.606 162 G HA2 -0.086 3.875 3.960 0.002 0.000 0.213 162 G HA3 -0.086 3.875 3.960 0.002 0.000 0.213 162 G C 1.331 176.204 174.900 -0.045 0.000 2.020 162 G CA 0.373 45.415 45.100 -0.096 0.000 0.814 162 G HN 0.022 nan 8.290 nan 0.000 0.685 163 T N 0.408 114.969 114.554 0.010 0.000 2.653 163 T HA -0.279 4.073 4.350 0.002 0.000 0.268 163 T C 2.289 177.083 174.700 0.158 0.000 1.035 163 T CA 1.689 63.900 62.100 0.185 0.000 1.154 163 T CB -0.718 68.318 68.868 0.280 0.000 0.862 163 T HN 0.372 nan 8.240 nan 0.000 0.441 164 c N 0.923 119.377 118.600 -0.243 0.000 2.413 164 c HA -0.066 4.505 4.570 0.002 0.000 0.276 164 c C 2.798 176.920 174.090 0.054 0.000 1.236 164 c CA 0.753 56.991 56.329 -0.152 0.000 1.735 164 c CB -1.244 40.997 42.510 -0.449 0.000 2.031 164 c HN 0.412 nan 8.230 nan 0.000 0.474 165 V N 0.474 120.404 119.914 0.027 0.000 2.358 165 V HA -0.171 3.950 4.120 0.002 0.000 0.246 165 V C 2.357 178.471 176.094 0.034 0.000 1.047 165 V CA 2.369 64.712 62.300 0.071 0.000 1.035 165 V CB -0.784 31.106 31.823 0.111 0.000 0.658 165 V HN 0.582 nan 8.190 nan 0.000 0.452 166 E N -0.976 119.227 120.200 0.005 0.000 2.058 166 E HA -0.256 4.095 4.350 0.002 0.000 0.194 166 E C 2.002 178.441 176.600 -0.269 0.000 0.997 166 E CA 2.017 58.347 56.400 -0.116 0.000 0.801 166 E CB -0.219 29.404 29.700 -0.129 0.000 0.746 166 E HN 0.720 nan 8.360 nan 0.000 0.450 167 W N 0.275 121.489 121.300 -0.143 0.000 2.453 167 W HA -0.016 4.645 4.660 0.002 0.000 0.289 167 W C 2.052 178.187 176.519 -0.641 0.000 1.215 167 W CA -0.005 57.107 57.345 -0.388 0.000 1.297 167 W CB -0.426 28.878 29.460 -0.261 0.000 1.113 167 W HN 0.116 nan 8.180 nan 0.000 0.551 168 L N 1.331 122.497 121.223 -0.096 0.000 2.012 168 L HA -0.176 4.166 4.340 0.002 0.000 0.210 168 L C 2.264 179.060 176.870 -0.124 0.000 1.073 168 L CA 1.935 56.739 54.840 -0.061 0.000 0.748 168 L CB -0.906 41.172 42.059 0.032 0.000 0.891 168 L HN -0.053 nan 8.230 nan 0.000 0.431 169 R N -0.811 119.655 120.500 -0.058 0.000 2.091 169 R HA -0.194 4.147 4.340 0.002 0.000 0.238 169 R C 2.456 178.790 176.300 0.058 0.000 1.136 169 R CA 1.711 57.878 56.100 0.111 0.000 0.959 169 R CB -0.480 29.934 30.300 0.190 0.000 0.856 169 R HN 0.424 nan 8.270 nan 0.000 0.437 170 R N 0.094 120.502 120.500 -0.153 0.000 2.073 170 R HA -0.182 4.160 4.340 0.002 0.000 0.234 170 R C 1.727 178.021 176.300 -0.009 0.000 1.134 170 R CA 1.607 57.610 56.100 -0.160 0.000 0.952 170 R CB -0.230 29.843 30.300 -0.378 0.000 0.850 170 R HN 0.193 nan 8.270 nan 0.000 0.433 171 Y N 0.873 121.157 120.300 -0.026 0.000 2.242 171 Y HA -0.111 4.441 4.550 0.003 0.000 0.291 171 Y C 2.149 177.806 175.900 -0.405 0.000 1.137 171 Y CA 0.683 58.691 58.100 -0.154 0.000 1.181 171 Y CB -0.656 37.700 38.460 -0.172 0.000 0.989 171 Y HN 0.054 nan 8.280 nan 0.000 0.527 172 L N -0.226 120.890 121.223 -0.179 0.000 2.131 172 L HA -0.202 4.139 4.340 0.002 0.000 0.210 172 L C 2.142 178.960 176.870 -0.087 0.000 1.092 172 L CA 1.447 56.110 54.840 -0.295 0.000 0.759 172 L CB -0.411 41.328 42.059 -0.532 0.000 0.903 172 L HN 0.243 nan 8.230 nan 0.000 0.435 173 E N -0.298 119.940 120.200 0.062 0.000 2.028 173 E HA -0.151 4.201 4.350 0.002 0.000 0.190 173 E C 1.901 178.491 176.600 -0.017 0.000 0.984 173 E CA 0.967 57.399 56.400 0.054 0.000 0.800 173 E CB -0.113 29.613 29.700 0.044 0.000 0.758 173 E HN 0.399 nan 8.360 nan 0.000 0.448 174 N N 0.448 119.144 118.700 -0.006 0.000 2.149 174 N HA -0.094 4.648 4.740 0.002 0.000 0.188 174 N C 1.428 176.919 175.510 -0.032 0.000 1.019 174 N CA 1.421 54.496 53.050 0.042 0.000 0.857 174 N CB -0.292 38.299 38.487 0.174 0.000 0.997 174 N HN 0.203 nan 8.380 nan 0.000 0.426 175 G N 0.624 109.222 108.800 -0.336 0.000 3.707 175 G HA2 0.043 4.005 3.960 0.002 0.000 0.286 175 G HA3 0.043 4.005 3.960 0.002 0.000 0.286 175 G C 1.110 175.718 174.900 -0.485 0.000 1.112 175 G CA -0.292 44.374 45.100 -0.724 0.000 0.861 175 G HN 0.350 nan 8.290 nan 0.000 0.534 176 K N 0.395 120.659 120.400 -0.227 0.000 2.074 176 K HA -0.181 4.140 4.320 0.002 0.000 0.209 176 K C 1.743 178.291 176.600 -0.086 0.000 1.048 176 K CA 1.505 57.719 56.287 -0.122 0.000 0.926 176 K CB -0.161 32.324 32.500 -0.026 0.000 0.713 176 K HN 0.364 nan 8.250 nan 0.000 0.444 177 E N 0.648 120.809 120.200 -0.065 0.000 2.118 177 E HA -0.154 4.197 4.350 0.002 0.000 0.195 177 E C 1.345 177.919 176.600 -0.043 0.000 0.992 177 E CA 1.778 58.162 56.400 -0.026 0.000 0.804 177 E CB 0.067 29.767 29.700 -0.000 0.000 0.741 177 E HN 0.464 nan 8.360 nan 0.000 0.458 178 T N 0.482 114.983 114.554 -0.089 0.000 2.939 178 T HA 0.053 4.405 4.350 0.002 0.000 0.254 178 T C 1.822 176.438 174.700 -0.140 0.000 1.041 178 T CA 0.563 62.598 62.100 -0.109 0.000 1.142 178 T CB 0.067 68.916 68.868 -0.031 0.000 0.874 178 T HN 0.111 nan 8.240 nan 0.000 0.452 179 L N 0.260 121.381 121.223 -0.171 0.000 2.298 179 L HA 0.197 4.539 4.340 0.002 0.000 0.209 179 L C 1.214 178.123 176.870 0.064 0.000 1.084 179 L CA 0.710 55.501 54.840 -0.081 0.000 0.816 179 L CB -0.150 41.725 42.059 -0.308 0.000 0.967 179 L HN 0.134 nan 8.230 nan 0.000 0.460 180 Q N 1.833 121.642 119.800 0.014 0.000 3.091 180 Q HA 0.225 4.566 4.340 0.002 0.000 0.301 180 Q C -0.498 175.582 176.000 0.133 0.000 1.337 180 Q CA -0.144 55.725 55.803 0.112 0.000 1.083 180 Q CB 0.298 29.089 28.738 0.088 0.000 1.477 180 Q HN 0.328 nan 8.270 nan 0.000 0.537 181 R N -1.240 119.376 120.500 0.194 0.000 2.680 181 R HA 0.615 4.957 4.340 0.002 0.000 0.269 181 R C -1.245 175.231 176.300 0.294 0.000 1.026 181 R CA -0.700 55.511 56.100 0.186 0.000 0.889 181 R CB 1.400 31.769 30.300 0.114 0.000 1.241 181 R HN 0.124 nan 8.270 nan 0.000 0.463 182 T N -0.863 113.842 114.554 0.252 0.000 2.881 182 T HA 0.427 4.779 4.350 0.002 0.000 0.290 182 T C -1.176 173.698 174.700 0.289 0.000 1.000 182 T CA -0.924 61.365 62.100 0.315 0.000 0.978 182 T CB 1.703 70.710 68.868 0.232 0.000 0.997 182 T HN 0.519 nan 8.240 nan 0.000 0.443 183 D N 2.510 123.125 120.400 0.357 0.000 2.414 183 D HA 0.525 5.166 4.640 0.002 0.000 0.232 183 D C 0.255 176.673 176.300 0.197 0.000 1.070 183 D CA -0.257 53.891 54.000 0.247 0.000 0.839 183 D CB 1.679 42.619 40.800 0.234 0.000 1.079 183 D HN 0.935 nan 8.370 nan 0.000 0.521 184 A N 4.156 127.052 122.820 0.127 0.000 2.462 184 A HA 0.378 4.699 4.320 0.002 0.000 0.243 184 A C -2.046 175.524 177.584 -0.023 0.000 1.076 184 A CA -0.827 51.224 52.037 0.023 0.000 0.773 184 A CB -0.154 18.883 19.000 0.061 0.000 1.010 184 A HN 0.320 nan 8.150 nan 0.000 0.493 185 P HA 0.169 nan 4.420 nan 0.000 0.271 185 P C -0.940 176.388 177.300 0.046 0.000 1.216 185 P CA 0.024 63.120 63.100 -0.007 0.000 0.776 185 P CB 0.517 32.087 31.700 -0.217 0.000 0.881 186 K N 1.599 122.071 120.400 0.120 0.000 2.234 186 K HA 0.389 4.710 4.320 0.002 0.000 0.277 186 K C 0.479 177.165 176.600 0.143 0.000 1.038 186 K CA -0.372 55.980 56.287 0.108 0.000 0.888 186 K CB 0.723 33.290 32.500 0.112 0.000 1.091 186 K HN 0.490 nan 8.250 nan 0.000 0.467 187 T N 0.167 114.783 114.554 0.104 0.000 2.912 187 T HA 0.532 4.883 4.350 0.002 0.000 0.288 187 T C -0.476 174.316 174.700 0.154 0.000 1.030 187 T CA -0.881 61.273 62.100 0.089 0.000 1.020 187 T CB 1.416 70.279 68.868 -0.009 0.000 1.056 187 T HN 0.811 nan 8.240 nan 0.000 0.480 188 H N -0.056 119.061 119.070 0.079 0.000 2.950 188 H HA 0.473 5.031 4.556 0.003 0.000 0.307 188 H C -2.006 173.395 175.328 0.122 0.000 1.403 188 H CA -1.263 54.808 56.048 0.039 0.000 1.145 188 H CB 1.023 30.800 29.762 0.025 0.000 1.844 188 H HN 0.675 nan 8.280 nan 0.000 0.515 189 M N 1.738 121.412 119.600 0.124 0.000 2.535 189 M HA 0.416 4.897 4.480 0.002 0.000 0.314 189 M C -0.358 176.241 176.300 0.498 0.000 1.153 189 M CA -0.810 54.605 55.300 0.191 0.000 0.924 189 M CB 2.588 35.103 32.600 -0.142 0.000 1.710 189 M HN 0.802 nan 8.290 nan 0.000 0.451 190 T N -2.540 112.408 114.554 0.656 0.000 2.932 190 T HA 0.532 4.884 4.350 0.002 0.000 0.289 190 T C -1.026 174.013 174.700 0.564 0.000 1.039 190 T CA -0.701 61.761 62.100 0.603 0.000 1.024 190 T CB 1.952 71.143 68.868 0.539 0.000 1.090 190 T HN 0.748 nan 8.240 nan 0.000 0.496 191 H N 1.079 120.199 119.070 0.084 0.000 2.689 191 H HA 0.381 4.938 4.556 0.002 0.000 0.346 191 H C -1.436 173.582 175.328 -0.517 0.000 1.037 191 H CA -0.499 55.412 56.048 -0.228 0.000 1.234 191 H CB 1.294 30.791 29.762 -0.442 0.000 1.572 191 H HN 0.757 nan 8.280 nan 0.000 0.524 192 H N 2.463 121.289 119.070 -0.407 0.000 2.966 192 H HA 0.298 4.856 4.556 0.002 0.000 0.347 192 H C -0.596 174.528 175.328 -0.340 0.000 1.048 192 H CA -0.441 55.467 56.048 -0.234 0.000 1.295 192 H CB 1.956 31.649 29.762 -0.116 0.000 1.744 192 H HN 0.760 nan 8.280 nan 0.000 0.513 193 A N 2.211 124.963 122.820 -0.115 0.000 2.440 193 A HA 0.274 4.596 4.320 0.002 0.000 0.251 193 A C 1.354 178.865 177.584 -0.121 0.000 1.089 193 A CA 0.031 51.982 52.037 -0.143 0.000 0.779 193 A CB 0.117 19.076 19.000 -0.068 0.000 1.022 193 A HN 0.571 nan 8.150 nan 0.000 0.492 194 V N 0.340 120.151 119.914 -0.172 0.000 3.644 194 V HA 0.337 4.458 4.120 0.002 0.000 0.267 194 V C 0.608 176.598 176.094 -0.174 0.000 1.277 194 V CA 1.127 63.336 62.300 -0.151 0.000 1.096 194 V CB -1.525 30.206 31.823 -0.153 0.000 0.828 194 V HN 1.331 nan 8.190 nan 0.000 0.446 195 S N 0.325 115.882 115.700 -0.238 0.000 2.755 195 S HA 0.288 4.760 4.470 0.002 0.000 0.286 195 S C -0.123 174.339 174.600 -0.231 0.000 1.207 195 S CA 0.151 58.192 58.200 -0.264 0.000 0.892 195 S CB 0.963 63.867 63.200 -0.495 0.000 1.240 195 S HN 0.322 nan 8.310 nan 0.000 0.525 196 D N 0.362 120.673 120.400 -0.148 0.000 2.349 196 D HA -0.010 4.632 4.640 0.002 0.000 0.224 196 D C 1.094 177.397 176.300 0.004 0.000 1.029 196 D CA 0.879 54.857 54.000 -0.037 0.000 0.879 196 D CB -0.659 40.165 40.800 0.041 0.000 0.906 196 D HN 0.838 nan 8.370 nan 0.000 0.528 197 H N -1.742 117.309 119.070 -0.033 0.000 3.398 197 H HA 0.428 4.985 4.556 0.002 0.000 0.260 197 H C -0.311 174.986 175.328 -0.053 0.000 1.189 197 H CA -0.368 55.659 56.048 -0.035 0.000 1.145 197 H CB 0.728 30.473 29.762 -0.028 0.000 1.599 197 H HN 0.015 nan 8.280 nan 0.000 0.615 198 E N 0.871 120.874 120.200 -0.329 0.000 2.343 198 E HA 0.752 5.104 4.350 0.002 0.000 0.270 198 E C -1.300 175.149 176.600 -0.252 0.000 0.895 198 E CA -1.139 55.124 56.400 -0.228 0.000 0.767 198 E CB 2.963 32.530 29.700 -0.222 0.000 1.248 198 E HN 0.362 nan 8.360 nan 0.000 0.440 199 A N 1.094 123.745 122.820 -0.281 0.000 2.449 199 A HA 0.610 4.932 4.320 0.002 0.000 0.302 199 A C -0.782 176.552 177.584 -0.416 0.000 1.048 199 A CA -0.674 51.117 52.037 -0.410 0.000 0.708 199 A CB 1.733 20.378 19.000 -0.592 0.000 1.274 199 A HN 0.439 nan 8.150 nan 0.000 0.410 200 T N 2.857 117.183 114.554 -0.381 0.000 2.771 200 T HA 0.517 4.869 4.350 0.002 0.000 0.291 200 T C -0.193 174.314 174.700 -0.322 0.000 0.954 200 T CA 0.055 61.971 62.100 -0.307 0.000 1.045 200 T CB 0.018 68.773 68.868 -0.188 0.000 0.917 200 T HN 0.415 nan 8.240 nan 0.000 0.484 201 L N 3.830 124.852 121.223 -0.335 0.000 2.307 201 L HA 0.635 4.977 4.340 0.002 0.000 0.284 201 L C 0.355 177.272 176.870 0.077 0.000 1.023 201 L CA -0.851 53.925 54.840 -0.107 0.000 0.810 201 L CB 1.375 43.229 42.059 -0.342 0.000 1.231 201 L HN 0.441 nan 8.230 nan 0.000 0.423 202 R N 2.455 123.160 120.500 0.341 0.000 2.476 202 R HA 0.429 4.770 4.340 0.002 0.000 0.305 202 R C -1.431 175.085 176.300 0.361 0.000 0.965 202 R CA -0.435 55.819 56.100 0.257 0.000 0.867 202 R CB 1.817 32.038 30.300 -0.133 0.000 1.176 202 R HN 0.745 nan 8.270 nan 0.000 0.447 203 c N 6.206 125.009 118.600 0.339 0.000 2.285 203 c HA 0.532 5.103 4.570 0.002 0.000 0.335 203 c C -0.879 173.166 174.090 -0.075 0.000 1.267 203 c CA -0.517 55.846 56.329 0.055 0.000 1.762 203 c CB -0.531 41.819 42.510 -0.267 0.000 2.365 203 c HN 0.877 nan 8.230 nan 0.000 0.527 204 W N 4.076 125.288 121.300 -0.147 0.000 2.551 204 W HA 0.628 5.289 4.660 0.003 0.000 0.330 204 W C -0.102 176.372 176.519 -0.075 0.000 1.063 204 W CA -0.385 56.889 57.345 -0.119 0.000 1.222 204 W CB 1.576 30.738 29.460 -0.497 0.000 1.349 204 W HN 0.886 nan 8.180 nan 0.000 0.536 205 A N 4.325 127.361 122.820 0.359 0.000 2.335 205 A HA 0.865 5.187 4.320 0.002 0.000 0.304 205 A C -1.477 176.454 177.584 0.579 0.000 1.118 205 A CA -0.572 51.649 52.037 0.306 0.000 0.757 205 A CB 0.685 19.707 19.000 0.037 0.000 1.188 205 A HN 0.673 nan 8.150 nan 0.000 0.460 206 L N 1.017 122.523 121.223 0.471 0.000 2.333 206 L HA 0.597 4.939 4.340 0.002 0.000 0.263 206 L C 0.687 177.738 176.870 0.301 0.000 1.014 206 L CA -0.824 54.243 54.840 0.379 0.000 0.820 206 L CB 2.061 44.271 42.059 0.252 0.000 1.352 206 L HN 0.857 nan 8.230 nan 0.000 0.421 207 S N 0.820 116.592 115.700 0.120 0.000 3.635 207 S HA -0.195 4.276 4.470 0.002 0.000 0.328 207 S C -0.364 174.313 174.600 0.129 0.000 1.135 207 S CA 0.926 59.166 58.200 0.066 0.000 0.942 207 S CB -1.621 61.627 63.200 0.080 0.000 0.930 207 S HN 0.552 nan 8.310 nan 0.000 0.512 208 F N -0.956 119.061 119.950 0.111 0.000 2.497 208 F HA 0.887 5.416 4.527 0.002 0.000 0.331 208 F C -0.502 175.495 175.800 0.329 0.000 1.060 208 F CA -1.516 56.525 58.000 0.068 0.000 0.989 208 F CB 0.833 39.692 39.000 -0.235 0.000 1.245 208 F HN 0.064 nan 8.300 nan 0.000 0.486 209 Y N 2.336 122.909 120.300 0.454 0.000 2.436 209 Y HA 0.458 5.010 4.550 0.003 0.000 0.327 209 Y C -2.958 173.245 175.900 0.505 0.000 1.138 209 Y CA -2.261 56.125 58.100 0.477 0.000 1.042 209 Y CB 2.293 40.936 38.460 0.306 0.000 1.302 209 Y HN 0.541 nan 8.280 nan 0.000 0.439 210 P HA 0.193 nan 4.420 nan 0.000 0.277 210 P C -0.140 177.106 177.300 -0.091 0.000 1.276 210 P CA 0.427 63.092 63.100 -0.724 0.000 0.788 210 P CB 1.060 32.407 31.700 -0.589 0.000 1.114 211 A N -0.777 121.804 122.820 -0.398 0.000 2.015 211 A HA -0.099 4.222 4.320 0.002 0.000 0.219 211 A C 1.150 178.726 177.584 -0.014 0.000 1.163 211 A CA 0.983 52.751 52.037 -0.449 0.000 0.646 211 A CB -1.065 17.250 19.000 -1.143 0.000 0.806 211 A HN 0.596 nan 8.150 nan 0.000 0.448 212 E N 0.067 120.200 120.200 -0.112 0.000 2.415 212 E HA 0.402 4.754 4.350 0.002 0.000 0.260 212 E C -0.554 176.005 176.600 -0.067 0.000 1.016 212 E CA 0.410 56.742 56.400 -0.113 0.000 0.924 212 E CB -0.032 29.562 29.700 -0.177 0.000 0.961 212 E HN 0.420 nan 8.360 nan 0.000 0.459 213 I N 2.894 123.420 120.570 -0.073 0.000 2.984 213 I HA 0.370 4.542 4.170 0.002 0.000 0.303 213 I C -1.393 174.653 176.117 -0.118 0.000 1.381 213 I CA -0.368 60.856 61.300 -0.126 0.000 0.988 213 I CB 2.290 40.083 38.000 -0.346 0.000 1.307 213 I HN 0.472 nan 8.210 nan 0.000 0.460 214 T N 6.357 120.839 114.554 -0.120 0.000 2.841 214 T HA 0.613 4.964 4.350 0.002 0.000 0.285 214 T C -1.222 173.416 174.700 -0.103 0.000 0.991 214 T CA -0.411 61.633 62.100 -0.095 0.000 0.966 214 T CB 1.453 70.276 68.868 -0.076 0.000 0.962 214 T HN 0.172 nan 8.240 nan 0.000 0.438 215 L N 3.895 125.062 121.223 -0.094 0.000 2.362 215 L HA 0.766 5.107 4.340 0.002 0.000 0.275 215 L C 0.325 177.147 176.870 -0.080 0.000 0.998 215 L CA -0.387 54.385 54.840 -0.112 0.000 0.820 215 L CB 1.588 43.580 42.059 -0.111 0.000 1.270 215 L HN 0.928 nan 8.230 nan 0.000 0.415 216 T N -1.384 113.110 114.554 -0.100 0.000 2.952 216 T HA 0.538 4.889 4.350 0.002 0.000 0.305 216 T C -1.114 173.571 174.700 -0.024 0.000 1.064 216 T CA -0.710 61.379 62.100 -0.019 0.000 1.008 216 T CB 0.810 69.674 68.868 -0.008 0.000 1.078 216 T HN 0.308 nan 8.240 nan 0.000 0.459 217 W N 1.626 123.011 121.300 0.142 0.000 2.417 217 W HA 0.545 5.207 4.660 0.002 0.000 0.317 217 W C 0.425 177.050 176.519 0.175 0.000 1.121 217 W CA -0.510 56.963 57.345 0.213 0.000 1.208 217 W CB 1.441 31.043 29.460 0.237 0.000 1.253 217 W HN 0.621 nan 8.180 nan 0.000 0.533 218 Q N 2.667 122.749 119.800 0.470 0.000 2.309 218 Q HA 0.458 4.799 4.340 0.002 0.000 0.264 218 Q C -0.563 175.544 176.000 0.179 0.000 1.008 218 Q CA -1.207 54.742 55.803 0.244 0.000 0.853 218 Q CB 2.604 31.414 28.738 0.120 0.000 1.314 218 Q HN 0.354 nan 8.270 nan 0.000 0.448 219 R N 2.076 122.550 120.500 -0.042 0.000 2.310 219 R HA 0.116 4.458 4.340 0.002 0.000 0.324 219 R C -0.967 175.239 176.300 -0.157 0.000 0.955 219 R CA -0.211 55.681 56.100 -0.346 0.000 0.830 219 R CB 0.551 30.564 30.300 -0.477 0.000 1.154 219 R HN 0.621 nan 8.270 nan 0.000 0.458 220 D N 3.817 124.147 120.400 -0.117 0.000 2.702 220 D HA -0.204 4.437 4.640 0.002 0.000 0.233 220 D C 0.856 177.150 176.300 -0.009 0.000 1.164 220 D CA 1.961 55.938 54.000 -0.037 0.000 0.638 220 D CB -0.981 39.794 40.800 -0.042 0.000 1.041 220 D HN 1.061 nan 8.370 nan 0.000 0.422 221 G N -0.754 108.055 108.800 0.015 0.000 2.234 221 G HA2 -0.346 3.615 3.960 0.002 0.000 0.260 221 G HA3 -0.346 3.615 3.960 0.002 0.000 0.260 221 G C 0.047 174.933 174.900 -0.024 0.000 0.987 221 G CA 0.449 45.548 45.100 -0.002 0.000 0.625 221 G HN 0.508 nan 8.290 nan 0.000 0.532 222 E N 1.481 121.669 120.200 -0.019 0.000 2.200 222 E HA 0.394 4.745 4.350 0.002 0.000 0.283 222 E C -0.886 175.719 176.600 0.007 0.000 1.015 222 E CA -0.802 55.590 56.400 -0.014 0.000 0.819 222 E CB 0.953 30.646 29.700 -0.013 0.000 1.081 222 E HN 0.215 nan 8.360 nan 0.000 0.397 223 D N 2.633 123.035 120.400 0.003 0.000 2.458 223 D HA -0.028 4.613 4.640 0.002 0.000 0.243 223 D C 0.261 176.605 176.300 0.074 0.000 1.146 223 D CA 0.447 54.468 54.000 0.035 0.000 0.877 223 D CB 0.641 41.445 40.800 0.008 0.000 1.176 223 D HN 0.211 nan 8.370 nan 0.000 0.461 224 Q N 1.776 121.661 119.800 0.141 0.000 2.268 224 Q HA 0.075 4.416 4.340 0.002 0.000 0.289 224 Q C 1.002 177.084 176.000 0.136 0.000 0.893 224 Q CA -0.059 55.835 55.803 0.152 0.000 1.057 224 Q CB 0.098 28.979 28.738 0.238 0.000 1.173 224 Q HN 0.488 nan 8.270 nan 0.000 0.449 225 T N -0.306 114.306 114.554 0.098 0.000 2.665 225 T HA -0.255 4.096 4.350 0.002 0.000 0.268 225 T C 1.654 176.393 174.700 0.066 0.000 1.035 225 T CA 1.436 63.583 62.100 0.078 0.000 1.151 225 T CB 0.027 68.922 68.868 0.045 0.000 0.862 225 T HN 0.400 nan 8.240 nan 0.000 0.438 226 Q N 0.589 120.420 119.800 0.052 0.000 2.364 226 Q HA -0.060 4.281 4.340 0.002 0.000 0.207 226 Q C 1.268 177.294 176.000 0.042 0.000 0.970 226 Q CA 0.909 56.736 55.803 0.039 0.000 0.888 226 Q CB 0.056 28.812 28.738 0.031 0.000 0.951 226 Q HN 0.575 nan 8.270 nan 0.000 0.469 227 D N -0.208 120.227 120.400 0.057 0.000 2.398 227 D HA 0.061 4.703 4.640 0.002 0.000 0.210 227 D C -0.246 176.084 176.300 0.050 0.000 1.094 227 D CA 0.254 54.282 54.000 0.047 0.000 0.839 227 D CB 0.770 41.600 40.800 0.050 0.000 0.963 227 D HN 0.016 nan 8.370 nan 0.000 0.506 228 T N 1.034 115.641 114.554 0.087 0.000 2.845 228 T HA 0.158 4.510 4.350 0.002 0.000 0.288 228 T C 0.099 174.859 174.700 0.101 0.000 0.980 228 T CA -0.393 61.783 62.100 0.127 0.000 1.071 228 T CB 2.308 71.310 68.868 0.224 0.000 0.941 228 T HN -0.030 nan 8.240 nan 0.000 0.487 229 E N 2.918 123.194 120.200 0.127 0.000 2.130 229 E HA 0.389 4.741 4.350 0.002 0.000 0.284 229 E C -1.284 175.361 176.600 0.075 0.000 1.018 229 E CA -0.714 55.750 56.400 0.107 0.000 0.817 229 E CB 0.497 30.302 29.700 0.174 0.000 1.078 229 E HN 0.300 nan 8.360 nan 0.000 0.396 230 L N 6.825 128.016 121.223 -0.054 0.000 2.319 230 L HA 0.313 4.655 4.340 0.002 0.000 0.281 230 L C -0.782 175.902 176.870 -0.309 0.000 1.005 230 L CA -0.826 53.931 54.840 -0.137 0.000 0.828 230 L CB 1.453 43.478 42.059 -0.057 0.000 1.227 230 L HN 0.433 nan 8.230 nan 0.000 0.415 231 V N 1.581 121.136 119.914 -0.597 0.000 2.904 231 V HA 0.572 4.693 4.120 0.002 0.000 0.305 231 V C 0.259 176.142 176.094 -0.351 0.000 1.067 231 V CA -0.804 61.131 62.300 -0.608 0.000 1.044 231 V CB 1.238 32.440 31.823 -1.035 0.000 1.050 231 V HN 0.861 nan 8.190 nan 0.000 0.475 232 E N 1.799 121.852 120.200 -0.245 0.000 2.384 232 E HA 0.190 4.542 4.350 0.002 0.000 0.266 232 E C 0.130 176.667 176.600 -0.104 0.000 1.012 232 E CA 0.156 56.471 56.400 -0.142 0.000 0.901 232 E CB 0.419 30.057 29.700 -0.104 0.000 0.967 232 E HN 0.922 nan 8.360 nan 0.000 0.435 233 T N 5.586 120.114 114.554 -0.043 0.000 2.928 233 T HA 0.145 4.497 4.350 0.002 0.000 0.305 233 T C -0.041 174.711 174.700 0.086 0.000 1.035 233 T CA 0.146 62.277 62.100 0.052 0.000 1.145 233 T CB 0.058 68.960 68.868 0.055 0.000 0.963 233 T HN 0.495 nan 8.240 nan 0.000 0.545 234 R N 2.864 123.466 120.500 0.169 0.000 2.744 234 R HA 0.563 4.904 4.340 0.002 0.000 0.279 234 R C -3.294 173.150 176.300 0.239 0.000 0.977 234 R CA -2.472 53.732 56.100 0.173 0.000 0.906 234 R CB 1.503 31.859 30.300 0.092 0.000 1.197 234 R HN 0.279 nan 8.270 nan 0.000 0.463 235 P HA 0.090 nan 4.420 nan 0.000 0.276 235 P C -0.007 177.205 177.300 -0.146 0.000 1.230 235 P CA -0.156 62.855 63.100 -0.149 0.000 0.776 235 P CB 1.663 33.308 31.700 -0.091 0.000 0.888 236 A N 3.122 125.795 122.820 -0.246 0.000 2.067 236 A HA 0.274 4.595 4.320 0.002 0.000 0.217 236 A C 1.674 179.188 177.584 -0.116 0.000 1.156 236 A CA 1.467 53.425 52.037 -0.132 0.000 0.683 236 A CB -1.208 17.712 19.000 -0.133 0.000 0.808 236 A HN 0.696 nan 8.150 nan 0.000 0.455 237 G N -0.214 108.489 108.800 -0.163 0.000 2.201 237 G HA2 -0.233 3.729 3.960 0.002 0.000 0.212 237 G HA3 -0.233 3.729 3.960 0.002 0.000 0.212 237 G C 0.265 175.095 174.900 -0.116 0.000 0.994 237 G CA 0.743 45.773 45.100 -0.116 0.000 0.644 237 G HN 0.814 nan 8.290 nan 0.000 0.508 238 D N -0.301 120.015 120.400 -0.139 0.000 2.462 238 D HA 0.452 5.093 4.640 0.002 0.000 0.221 238 D C 1.602 177.820 176.300 -0.137 0.000 1.173 238 D CA 0.388 54.321 54.000 -0.112 0.000 0.831 238 D CB -0.220 40.528 40.800 -0.086 0.000 1.001 238 D HN 1.552 nan 8.370 nan 0.000 0.499 239 G N 0.033 108.714 108.800 -0.199 0.000 2.175 239 G HA2 -0.237 3.725 3.960 0.002 0.000 0.244 239 G HA3 -0.237 3.725 3.960 0.002 0.000 0.244 239 G C 0.435 175.192 174.900 -0.238 0.000 0.982 239 G CA 0.462 45.441 45.100 -0.202 0.000 0.641 239 G HN 0.844 nan 8.290 nan 0.000 0.527 240 T N -2.035 112.326 114.554 -0.323 0.000 2.905 240 T HA 0.848 5.199 4.350 0.002 0.000 0.283 240 T C -0.360 173.917 174.700 -0.705 0.000 1.031 240 T CA -0.932 60.994 62.100 -0.289 0.000 1.002 240 T CB 2.468 71.262 68.868 -0.124 0.000 1.200 240 T HN 0.454 nan 8.240 nan 0.000 0.560 241 F N -0.350 119.339 119.950 -0.435 0.000 2.620 241 F HA 0.657 5.186 4.527 0.003 0.000 0.320 241 F C 0.203 175.453 175.800 -0.916 0.000 1.069 241 F CA -0.951 56.658 58.000 -0.651 0.000 0.953 241 F CB 2.525 41.095 39.000 -0.717 0.000 1.322 241 F HN 0.592 nan 8.300 nan 0.000 0.479 242 Q N 0.961 120.648 119.800 -0.188 0.000 2.456 242 Q HA 0.636 4.977 4.340 0.002 0.000 0.283 242 Q C -1.526 174.699 176.000 0.374 0.000 1.084 242 Q CA -1.327 54.586 55.803 0.183 0.000 0.801 242 Q CB 3.847 32.754 28.738 0.282 0.000 1.434 242 Q HN 0.503 nan 8.270 nan 0.000 0.419 243 K N 1.242 121.929 120.400 0.479 0.000 2.578 243 K HA 0.466 4.787 4.320 0.002 0.000 0.269 243 K C -1.986 174.683 176.600 0.116 0.000 0.941 243 K CA -0.592 55.822 56.287 0.212 0.000 0.847 243 K CB 1.901 34.541 32.500 0.232 0.000 1.397 243 K HN 0.748 nan 8.250 nan 0.000 0.422 244 W N 0.923 122.091 121.300 -0.221 0.000 3.029 244 W HA 0.830 5.491 4.660 0.003 0.000 0.339 244 W C -1.854 174.528 176.519 -0.228 0.000 1.198 244 W CA -1.105 55.978 57.345 -0.437 0.000 1.148 244 W CB 1.362 30.147 29.460 -1.125 0.000 1.451 244 W HN 0.671 nan 8.180 nan 0.000 0.564 245 A N 1.267 124.281 122.820 0.324 0.000 2.393 245 A HA 0.876 5.198 4.320 0.002 0.000 0.306 245 A C -1.390 176.602 177.584 0.680 0.000 1.050 245 A CA -0.557 51.736 52.037 0.427 0.000 0.724 245 A CB 1.375 20.538 19.000 0.272 0.000 1.248 245 A HN 1.270 nan 8.150 nan 0.000 0.424 246 A N 1.075 124.238 122.820 0.571 0.000 2.401 246 A HA 0.863 5.184 4.320 0.002 0.000 0.310 246 A C -0.399 177.166 177.584 -0.033 0.000 1.075 246 A CA -0.190 52.004 52.037 0.263 0.000 0.746 246 A CB 1.427 20.493 19.000 0.111 0.000 1.277 246 A HN 2.199 nan 8.150 nan 0.000 0.425 247 V N -0.818 118.843 119.914 -0.421 0.000 2.962 247 V HA 0.849 4.971 4.120 0.002 0.000 0.313 247 V C -0.657 175.181 176.094 -0.427 0.000 1.099 247 V CA -0.849 61.180 62.300 -0.451 0.000 0.971 247 V CB 1.449 32.860 31.823 -0.687 0.000 1.028 247 V HN 0.680 nan 8.190 nan 0.000 0.430 248 V N 3.803 123.536 119.914 -0.301 0.000 2.370 248 V HA 0.688 4.810 4.120 0.002 0.000 0.283 248 V C 0.132 176.049 176.094 -0.296 0.000 1.023 248 V CA -0.093 62.040 62.300 -0.278 0.000 0.857 248 V CB 1.375 33.098 31.823 -0.167 0.000 0.985 248 V HN 1.122 nan 8.190 nan 0.000 0.443 249 V N 3.884 123.579 119.914 -0.365 0.000 2.864 249 V HA 0.775 4.897 4.120 0.002 0.000 0.314 249 V C -2.861 173.131 176.094 -0.170 0.000 1.073 249 V CA -3.013 59.091 62.300 -0.327 0.000 0.956 249 V CB 2.169 33.576 31.823 -0.694 0.000 1.023 249 V HN 0.643 nan 8.190 nan 0.000 0.435 250 P HA 0.168 nan 4.420 nan 0.000 0.267 250 P C -0.010 177.275 177.300 -0.025 0.000 1.205 250 P CA 0.388 63.484 63.100 -0.007 0.000 0.765 250 P CB 0.642 32.366 31.700 0.040 0.000 0.828 251 S N 3.158 118.842 115.700 -0.025 0.000 2.546 251 S HA 0.288 4.760 4.470 0.002 0.000 0.290 251 S C 1.492 176.092 174.600 0.000 0.000 1.290 251 S CA 1.163 59.349 58.200 -0.023 0.000 1.069 251 S CB -1.179 62.014 63.200 -0.012 0.000 0.846 251 S HN 0.871 nan 8.310 nan 0.000 0.495 252 G N 4.023 112.819 108.800 -0.007 0.000 2.259 252 G HA2 -0.206 3.756 3.960 0.002 0.000 0.217 252 G HA3 -0.206 3.756 3.960 0.002 0.000 0.217 252 G C 0.545 175.463 174.900 0.030 0.000 1.001 252 G CA 0.352 45.456 45.100 0.007 0.000 0.627 252 G HN 0.676 nan 8.290 nan 0.000 0.501 253 Q N 0.045 119.876 119.800 0.052 0.000 2.246 253 Q HA 0.291 4.633 4.340 0.002 0.000 0.202 253 Q C 1.708 177.831 176.000 0.206 0.000 0.883 253 Q CA 0.221 56.102 55.803 0.130 0.000 0.952 253 Q CB 0.277 29.134 28.738 0.197 0.000 1.078 253 Q HN 0.600 nan 8.270 nan 0.000 0.493 254 E N 0.754 121.001 120.200 0.078 0.000 2.118 254 E HA -0.219 4.132 4.350 0.002 0.000 0.195 254 E C 1.379 178.155 176.600 0.293 0.000 0.992 254 E CA 1.166 57.579 56.400 0.023 0.000 0.804 254 E CB 0.135 29.644 29.700 -0.318 0.000 0.741 254 E HN 0.278 nan 8.360 nan 0.000 0.458 255 Q N -0.154 119.788 119.800 0.236 0.000 2.436 255 Q HA 0.021 4.363 4.340 0.002 0.000 0.209 255 Q C 1.544 177.689 176.000 0.242 0.000 0.965 255 Q CA 0.654 56.618 55.803 0.267 0.000 0.910 255 Q CB 0.105 28.944 28.738 0.168 0.000 0.980 255 Q HN 0.167 nan 8.270 nan 0.000 0.491 256 R N -0.918 119.712 120.500 0.217 0.000 2.235 256 R HA -0.001 4.341 4.340 0.002 0.000 0.213 256 R C -0.198 176.132 176.300 0.050 0.000 1.059 256 R CA 0.502 56.647 56.100 0.074 0.000 0.997 256 R CB 0.205 30.463 30.300 -0.070 0.000 0.884 256 R HN 0.222 nan 8.270 nan 0.000 0.462 257 Y N 0.531 121.018 120.300 0.312 0.000 2.341 257 Y HA 0.211 4.762 4.550 0.002 0.000 0.337 257 Y C 0.423 176.672 175.900 0.580 0.000 1.014 257 Y CA -0.586 57.787 58.100 0.455 0.000 1.111 257 Y CB 1.924 40.633 38.460 0.414 0.000 1.194 257 Y HN -0.110 nan 8.280 nan 0.000 0.462 258 T N -0.439 114.498 114.554 0.639 0.000 2.893 258 T HA 0.474 4.825 4.350 0.002 0.000 0.293 258 T C -1.046 173.674 174.700 0.034 0.000 1.027 258 T CA -0.861 61.396 62.100 0.262 0.000 0.988 258 T CB 1.157 70.088 68.868 0.104 0.000 1.043 258 T HN 0.745 nan 8.240 nan 0.000 0.461 259 c N 3.670 121.950 118.600 -0.533 0.000 2.341 259 c HA 0.650 5.221 4.570 0.002 0.000 0.338 259 c C -0.472 173.262 174.090 -0.594 0.000 1.257 259 c CA -0.311 55.523 56.329 -0.824 0.000 1.883 259 c CB -0.521 41.293 42.510 -1.160 0.000 2.334 259 c HN 1.011 nan 8.230 nan 0.000 0.524 260 H N 3.963 122.837 119.070 -0.328 0.000 2.547 260 H HA 0.549 5.106 4.556 0.003 0.000 0.342 260 H C -0.967 174.247 175.328 -0.189 0.000 1.048 260 H CA -0.398 55.533 56.048 -0.195 0.000 1.204 260 H CB 1.907 31.594 29.762 -0.125 0.000 1.493 260 H HN 0.495 nan 8.280 nan 0.000 0.511 261 V N 3.912 123.777 119.914 -0.082 0.000 2.487 261 V HA 0.240 4.362 4.120 0.002 0.000 0.298 261 V C -0.419 175.636 176.094 -0.065 0.000 1.028 261 V CA -0.748 61.489 62.300 -0.104 0.000 0.860 261 V CB 2.021 33.760 31.823 -0.139 0.000 0.991 261 V HN 0.740 nan 8.190 nan 0.000 0.427 262 Q N 3.859 123.620 119.800 -0.065 0.000 2.337 262 Q HA 0.644 4.985 4.340 0.002 0.000 0.270 262 Q C -1.124 174.861 176.000 -0.024 0.000 1.043 262 Q CA -0.634 55.143 55.803 -0.042 0.000 0.794 262 Q CB 2.768 31.476 28.738 -0.050 0.000 1.281 262 Q HN 0.836 nan 8.270 nan 0.000 0.446 263 H N 1.138 120.135 119.070 -0.122 0.000 3.094 263 H HA 0.021 4.579 4.556 0.003 0.000 0.346 263 H C -0.116 175.168 175.328 -0.074 0.000 1.238 263 H CA -0.171 55.798 56.048 -0.132 0.000 1.209 263 H CB 1.735 31.386 29.762 -0.185 0.000 1.911 263 H HN 0.923 nan 8.280 nan 0.000 0.540 264 E N 1.962 121.873 120.200 -0.482 0.000 2.265 264 E HA -0.073 4.278 4.350 0.002 0.000 0.196 264 E C 1.352 177.948 176.600 -0.007 0.000 0.996 264 E CA 1.276 57.538 56.400 -0.229 0.000 0.832 264 E CB -0.126 29.405 29.700 -0.280 0.000 0.756 264 E HN 0.634 nan 8.360 nan 0.000 0.491 265 G N 1.070 110.019 108.800 0.248 0.000 2.650 265 G HA2 0.040 4.002 3.960 0.002 0.000 0.214 265 G HA3 0.040 4.002 3.960 0.002 0.000 0.214 265 G C 0.560 175.561 174.900 0.169 0.000 1.136 265 G CA -0.141 45.124 45.100 0.275 0.000 0.789 265 G HN 0.094 nan 8.290 nan 0.000 0.536 266 L N 0.628 121.937 121.223 0.144 0.000 2.292 266 L HA 0.269 4.611 4.340 0.002 0.000 0.284 266 L C -1.180 175.714 176.870 0.039 0.000 1.065 266 L CA -1.819 53.062 54.840 0.068 0.000 0.806 266 L CB 1.916 44.002 42.059 0.045 0.000 1.175 266 L HN -0.082 nan 8.230 nan 0.000 0.431 267 P HA -0.068 nan 4.420 nan 0.000 0.215 267 P C -0.364 176.941 177.300 0.008 0.000 1.153 267 P CA 1.360 64.470 63.100 0.017 0.000 0.853 267 P CB 0.290 31.999 31.700 0.016 0.000 0.788 268 K N -1.725 118.678 120.400 0.005 0.000 2.508 268 K HA 0.428 4.750 4.320 0.002 0.000 0.260 268 K C -2.822 173.776 176.600 -0.004 0.000 0.949 268 K CA -2.333 53.954 56.287 -0.001 0.000 0.834 268 K CB 1.680 34.179 32.500 -0.002 0.000 1.365 268 K HN -0.253 nan 8.250 nan 0.000 0.437 269 P HA 0.114 nan 4.420 nan 0.000 0.269 269 P C -0.813 176.475 177.300 -0.021 0.000 1.209 269 P CA -0.117 62.978 63.100 -0.008 0.000 0.776 269 P CB 0.462 32.166 31.700 0.007 0.000 0.876 270 L N 1.854 123.048 121.223 -0.048 0.000 2.325 270 L HA 0.389 4.731 4.340 0.002 0.000 0.279 270 L C 0.540 177.318 176.870 -0.154 0.000 1.054 270 L CA -0.227 54.562 54.840 -0.085 0.000 0.804 270 L CB 1.021 43.022 42.059 -0.096 0.000 1.200 270 L HN 0.281 nan 8.230 nan 0.000 0.436 271 T N 3.777 118.213 114.554 -0.196 0.000 2.797 271 T HA 0.610 4.962 4.350 0.002 0.000 0.279 271 T C -0.356 174.161 174.700 -0.305 0.000 0.991 271 T CA -0.465 61.408 62.100 -0.379 0.000 0.979 271 T CB 1.338 69.997 68.868 -0.349 0.000 0.943 271 T HN 0.145 nan 8.240 nan 0.000 0.444 272 L N 3.629 124.628 121.223 -0.373 0.000 2.325 272 L HA 0.662 5.004 4.340 0.002 0.000 0.278 272 L C 0.505 177.170 176.870 -0.343 0.000 1.023 272 L CA -0.456 54.188 54.840 -0.326 0.000 0.811 272 L CB 1.367 43.217 42.059 -0.347 0.000 1.249 272 L HN 0.460 nan 8.230 nan 0.000 0.431 273 R N 1.089 121.408 120.500 -0.302 0.000 2.888 273 R HA 0.337 4.679 4.340 0.002 0.000 0.264 273 R C -0.815 175.332 176.300 -0.255 0.000 1.045 273 R CA -0.603 55.379 56.100 -0.197 0.000 0.962 273 R CB 1.365 31.632 30.300 -0.055 0.000 1.210 273 R HN 0.576 nan 8.270 nan 0.000 0.479 274 W N 1.074 122.439 121.300 0.109 0.000 3.223 274 W HA 0.150 4.811 4.660 0.002 0.000 0.389 274 W C 0.216 176.767 176.519 0.053 0.000 1.118 274 W CA -0.066 57.336 57.345 0.094 0.000 1.902 274 W CB 0.669 30.205 29.460 0.127 0.000 1.094 274 W HN 0.539 nan 8.180 nan 0.000 0.666 275 E N 0.000 120.315 120.200 0.191 0.000 2.725 275 E HA 0.000 4.351 4.350 0.002 0.000 0.291 275 E CA 0.000 56.476 56.400 0.127 0.000 0.976 275 E CB 0.000 29.774 29.700 0.124 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440