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 2v2w_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 TLRWEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.759 174.900 -0.235 0.000 0.946 1 G CA 0.000 45.039 45.100 -0.102 0.000 0.502 2 S N 1.315 116.846 115.700 -0.282 0.000 2.603 2 S HA 0.714 5.184 4.470 -0.000 0.000 0.268 2 S C -0.166 174.097 174.600 -0.562 0.000 1.317 2 S CA -0.429 57.618 58.200 -0.255 0.000 1.012 2 S CB 0.660 63.783 63.200 -0.128 0.000 0.926 2 S HN 0.604 nan 8.310 nan 0.000 0.539 3 H N -0.167 118.892 119.070 -0.018 0.000 2.985 3 H HA 0.625 5.181 4.556 -0.000 0.000 0.360 3 H C -0.775 174.533 175.328 -0.033 0.000 1.221 3 H CA -0.682 55.336 56.048 -0.051 0.000 1.121 3 H CB 1.863 31.535 29.762 -0.151 0.000 1.854 3 H HN 0.705 nan 8.280 nan 0.000 0.551 4 S N 0.731 116.509 115.700 0.130 0.000 2.556 4 S HA 0.567 5.037 4.470 -0.000 0.000 0.271 4 S C -0.853 173.828 174.600 0.135 0.000 1.135 4 S CA -0.968 57.299 58.200 0.112 0.000 0.858 4 S CB 2.685 65.941 63.200 0.093 0.000 1.114 4 S HN 0.585 nan 8.310 nan 0.000 0.468 5 M N 2.389 122.083 119.600 0.157 0.000 2.311 5 M HA 0.619 5.099 4.480 -0.000 0.000 0.325 5 M C -1.397 175.001 176.300 0.164 0.000 1.061 5 M CA -0.374 55.041 55.300 0.192 0.000 0.957 5 M CB 1.333 34.081 32.600 0.246 0.000 1.646 5 M HN 0.767 nan 8.290 nan 0.000 0.434 6 R N 3.733 124.278 120.500 0.075 0.000 2.621 6 R HA 0.438 4.778 4.340 -0.000 0.000 0.284 6 R C -2.081 173.996 176.300 -0.372 0.000 0.998 6 R CA -0.602 55.415 56.100 -0.138 0.000 0.895 6 R CB 2.009 32.158 30.300 -0.251 0.000 1.195 6 R HN 0.690 nan 8.270 nan 0.000 0.450 7 Y N 1.464 121.499 120.300 -0.441 0.000 2.377 7 Y HA 0.504 5.054 4.550 0.000 0.000 0.339 7 Y C -0.267 175.018 175.900 -1.024 0.000 1.011 7 Y CA -0.541 57.168 58.100 -0.651 0.000 1.093 7 Y CB 1.568 39.598 38.460 -0.717 0.000 1.201 7 Y HN 0.376 nan 8.280 nan 0.000 0.455 8 F N 3.398 122.991 119.950 -0.596 0.000 2.518 8 F HA 0.585 5.111 4.527 -0.000 0.000 0.323 8 F C -1.179 174.174 175.800 -0.745 0.000 1.129 8 F CA -1.006 56.725 58.000 -0.448 0.000 0.920 8 F CB 1.179 40.058 39.000 -0.201 0.000 1.160 8 F HN 0.207 nan 8.300 nan 0.000 0.440 9 F N 0.724 120.731 119.950 0.094 0.000 2.529 9 F HA 0.629 5.156 4.527 -0.000 0.000 0.320 9 F C -0.126 175.742 175.800 0.114 0.000 1.118 9 F CA -0.874 57.124 58.000 -0.003 0.000 0.915 9 F CB 2.376 41.402 39.000 0.043 0.000 1.161 9 F HN 0.218 nan 8.300 nan 0.000 0.445 10 T N 1.465 116.110 114.554 0.152 0.000 2.840 10 T HA 0.456 4.806 4.350 -0.000 0.000 0.287 10 T C -0.845 174.019 174.700 0.274 0.000 0.991 10 T CA -0.740 61.479 62.100 0.198 0.000 0.964 10 T CB 1.600 70.515 68.868 0.079 0.000 0.954 10 T HN 0.518 nan 8.240 nan 0.000 0.438 11 S N 2.342 118.290 115.700 0.413 0.000 2.500 11 S HA 0.760 5.230 4.470 -0.000 0.000 0.301 11 S C -0.925 173.823 174.600 0.247 0.000 1.092 11 S CA -0.527 57.933 58.200 0.434 0.000 1.030 11 S CB 0.769 64.349 63.200 0.633 0.000 1.031 11 S HN 0.489 nan 8.310 nan 0.000 0.483 12 V N 4.619 124.654 119.914 0.202 0.000 2.482 12 V HA 0.442 4.562 4.120 -0.000 0.000 0.295 12 V C 0.088 176.257 176.094 0.126 0.000 1.026 12 V CA -0.902 61.480 62.300 0.136 0.000 0.856 12 V CB 1.624 33.499 31.823 0.087 0.000 1.001 12 V HN 0.995 nan 8.190 nan 0.000 0.424 13 S N 5.106 120.882 115.700 0.127 0.000 2.576 13 S HA 0.513 4.983 4.470 -0.000 0.000 0.276 13 S C 0.097 174.741 174.600 0.073 0.000 1.339 13 S CA -0.674 57.593 58.200 0.112 0.000 1.039 13 S CB 0.528 63.812 63.200 0.140 0.000 0.902 13 S HN 0.868 nan 8.310 nan 0.000 0.516 14 R N 0.465 121.004 120.500 0.064 0.000 2.547 14 R HA 0.390 4.730 4.340 -0.000 0.000 0.280 14 R C -3.407 172.917 176.300 0.040 0.000 1.630 14 R CA -1.824 54.302 56.100 0.042 0.000 1.470 14 R CB 0.142 30.464 30.300 0.037 0.000 1.178 14 R HN 0.341 nan 8.270 nan 0.000 0.591 15 P HA 0.037 nan 4.420 nan 0.000 0.264 15 P C 0.966 178.283 177.300 0.029 0.000 1.193 15 P CA 1.310 64.434 63.100 0.040 0.000 0.763 15 P CB 0.973 32.700 31.700 0.044 0.000 0.810 16 G N 2.074 110.891 108.800 0.027 0.000 2.284 16 G HA2 -0.372 3.587 3.960 -0.000 0.000 0.261 16 G HA3 -0.372 3.587 3.960 -0.000 0.000 0.261 16 G C 0.922 175.834 174.900 0.020 0.000 0.997 16 G CA 0.338 45.451 45.100 0.021 0.000 0.621 16 G HN 0.832 nan 8.290 nan 0.000 0.534 17 R N 0.423 120.937 120.500 0.023 0.000 2.694 17 R HA 0.726 5.066 4.340 -0.000 0.000 0.334 17 R C 2.007 178.323 176.300 0.026 0.000 1.143 17 R CA 1.293 57.406 56.100 0.021 0.000 1.073 17 R CB -0.743 nan 30.300 nan 0.000 1.366 17 R HN 2.534 nan 8.270 nan 0.000 0.577 18 G N 0.136 108.953 108.800 0.028 0.000 2.660 18 G HA2 -0.154 3.805 3.960 -0.000 0.000 0.215 18 G HA3 -0.154 3.805 3.960 -0.000 0.000 0.215 18 G C -0.601 174.324 174.900 0.043 0.000 1.345 18 G CA -0.264 44.855 45.100 0.032 0.000 0.877 18 G HN 0.605 nan 8.290 nan 0.000 0.549 19 E N 2.044 122.273 120.200 0.049 0.000 2.459 19 E HA 0.344 4.694 4.350 -0.000 0.000 0.264 19 E C -1.419 175.231 176.600 0.082 0.000 1.055 19 E CA -0.241 56.197 56.400 0.063 0.000 0.957 19 E CB 0.256 29.997 29.700 0.068 0.000 0.952 19 E HN 0.456 nan 8.360 nan 0.000 0.448 20 P HA 0.015 nan 4.420 nan 0.000 0.269 20 P C -0.536 176.865 177.300 0.169 0.000 1.209 20 P CA -0.141 63.038 63.100 0.131 0.000 0.776 20 P CB 0.558 32.349 31.700 0.152 0.000 0.876 21 R N 2.410 123.007 120.500 0.161 0.000 2.537 21 R HA 0.301 4.641 4.340 -0.000 0.000 0.280 21 R C -1.111 175.369 176.300 0.300 0.000 1.058 21 R CA 0.192 56.397 56.100 0.175 0.000 1.057 21 R CB -0.447 29.917 30.300 0.107 0.000 0.973 21 R HN 0.431 nan 8.270 nan 0.000 0.438 22 F N 5.928 125.969 119.950 0.152 0.000 2.536 22 F HA 0.528 5.055 4.527 -0.000 0.000 0.322 22 F C -1.380 174.550 175.800 0.218 0.000 1.144 22 F CA -0.970 57.164 58.000 0.223 0.000 0.924 22 F CB 1.064 40.229 39.000 0.275 0.000 1.181 22 F HN 0.405 nan 8.300 nan 0.000 0.438 23 I N 5.839 126.151 120.570 -0.430 0.000 2.466 23 I HA 0.686 4.856 4.170 -0.000 0.000 0.289 23 I C -0.682 175.110 176.117 -0.543 0.000 1.026 23 I CA -0.799 60.287 61.300 -0.357 0.000 1.078 23 I CB 1.881 39.785 38.000 -0.159 0.000 1.249 23 I HN 0.741 nan 8.210 nan 0.000 0.429 24 A N 6.354 128.941 122.820 -0.389 0.000 2.342 24 A HA 0.909 5.229 4.320 -0.000 0.000 0.323 24 A C -0.689 176.763 177.584 -0.220 0.000 1.125 24 A CA -0.586 51.241 52.037 -0.349 0.000 0.785 24 A CB 1.537 20.471 19.000 -0.109 0.000 1.221 24 A HN 0.620 nan 8.150 nan 0.000 0.463 25 V N -0.317 119.449 119.914 -0.247 0.000 2.789 25 V HA 0.971 5.091 4.120 -0.000 0.000 0.311 25 V C 0.065 176.083 176.094 -0.126 0.000 1.073 25 V CA -0.150 62.056 62.300 -0.157 0.000 0.921 25 V CB 1.475 33.253 31.823 -0.074 0.000 1.009 25 V HN 1.425 nan 8.190 nan 0.000 0.426 26 G N 2.007 110.594 108.800 -0.355 0.000 2.461 26 G HA2 0.698 4.658 3.960 -0.000 0.000 0.323 26 G HA3 0.698 4.658 3.960 -0.000 0.000 0.323 26 G C -1.914 172.769 174.900 -0.362 0.000 1.229 26 G CA -0.635 44.100 45.100 -0.609 0.000 0.941 26 G HN 0.671 nan 8.290 nan 0.000 0.477 27 Y N 0.393 120.751 120.300 0.097 0.000 2.485 27 Y HA 0.523 5.072 4.550 -0.000 0.000 0.345 27 Y C -0.074 176.082 175.900 0.427 0.000 0.998 27 Y CA -0.752 57.568 58.100 0.366 0.000 1.059 27 Y CB 2.912 41.547 38.460 0.292 0.000 1.234 27 Y HN 0.357 nan 8.280 nan 0.000 0.461 28 V N 4.296 124.531 119.914 0.535 0.000 2.357 28 V HA 0.293 4.413 4.120 -0.000 0.000 0.284 28 V C -0.298 175.999 176.094 0.340 0.000 1.018 28 V CA -0.763 61.710 62.300 0.287 0.000 0.841 28 V CB 0.793 32.646 31.823 0.051 0.000 0.991 28 V HN 0.974 nan 8.190 nan 0.000 0.437 29 D N 3.276 123.840 120.400 0.273 0.000 3.608 29 D HA -0.240 4.400 4.640 -0.000 0.000 0.152 29 D C 0.628 177.111 176.300 0.305 0.000 0.971 29 D CA 1.777 55.920 54.000 0.238 0.000 1.072 29 D CB -0.327 40.627 40.800 0.256 0.000 0.507 29 D HN 0.698 nan 8.370 nan 0.000 0.520 30 D N 0.582 121.188 120.400 0.344 0.000 2.342 30 D HA 0.108 4.748 4.640 -0.000 0.000 0.221 30 D C -0.158 176.545 176.300 0.671 0.000 1.101 30 D CA 0.506 54.759 54.000 0.421 0.000 0.837 30 D CB 0.169 41.140 40.800 0.285 0.000 0.938 30 D HN 0.074 nan 8.370 nan 0.000 0.508 31 T N 1.018 115.953 114.554 0.635 0.000 2.791 31 T HA 0.163 4.513 4.350 -0.000 0.000 0.288 31 T C 0.035 174.876 174.700 0.235 0.000 0.999 31 T CA -0.550 61.828 62.100 0.463 0.000 0.952 31 T CB 2.479 71.625 68.868 0.463 0.000 0.938 31 T HN -0.051 nan 8.240 nan 0.000 0.444 32 Q N 2.356 122.029 119.800 -0.212 0.000 2.352 32 Q HA 0.279 4.619 4.340 -0.000 0.000 0.260 32 Q C -0.127 175.751 176.000 -0.203 0.000 0.976 32 Q CA -0.050 55.345 55.803 -0.681 0.000 0.881 32 Q CB 0.336 28.602 28.738 -0.787 0.000 1.235 32 Q HN 0.826 nan 8.270 nan 0.000 0.419 33 F N 2.110 121.835 119.950 -0.375 0.000 2.834 33 F HA 0.309 4.836 4.527 0.000 0.000 0.332 33 F C -0.580 175.056 175.800 -0.272 0.000 1.056 33 F CA -0.387 57.355 58.000 -0.431 0.000 1.178 33 F CB 0.321 38.935 39.000 -0.643 0.000 1.037 33 F HN 0.186 nan 8.300 nan 0.000 0.580 34 V N 0.559 119.998 119.914 -0.791 0.000 3.114 34 V HA 0.863 4.983 4.120 -0.000 0.000 0.308 34 V C -0.911 175.005 176.094 -0.297 0.000 1.168 34 V CA -1.215 60.828 62.300 -0.429 0.000 1.015 34 V CB 1.930 33.509 31.823 -0.408 0.000 1.050 34 V HN 0.570 nan 8.190 nan 0.000 0.433 35 R N 1.816 122.244 120.500 -0.119 0.000 2.739 35 R HA 0.860 5.200 4.340 -0.000 0.000 0.271 35 R C -2.071 174.272 176.300 0.071 0.000 1.010 35 R CA -0.659 55.396 56.100 -0.076 0.000 0.897 35 R CB 2.172 32.401 30.300 -0.118 0.000 1.236 35 R HN 0.876 nan 8.270 nan 0.000 0.466 36 F N 1.324 121.225 119.950 -0.081 0.000 2.569 36 F HA 0.471 4.998 4.527 -0.000 0.000 0.312 36 F C -1.675 174.102 175.800 -0.040 0.000 1.109 36 F CA -0.670 57.320 58.000 -0.018 0.000 0.919 36 F CB 2.405 41.445 39.000 0.068 0.000 1.211 36 F HN 0.711 nan 8.300 nan 0.000 0.446 37 D N 2.694 122.674 120.400 -0.699 0.000 2.696 37 D HA 0.193 4.833 4.640 -0.000 0.000 0.251 37 D C 0.618 176.527 176.300 -0.652 0.000 1.188 37 D CA -0.004 53.716 54.000 -0.467 0.000 0.876 37 D CB 2.176 42.811 40.800 -0.274 0.000 1.334 37 D HN 0.556 nan 8.370 nan 0.000 0.540 38 S N 2.628 118.183 115.700 -0.242 0.000 2.419 38 S HA -0.195 4.275 4.470 -0.000 0.000 0.235 38 S C 0.879 175.435 174.600 -0.073 0.000 1.019 38 S CA 1.015 59.200 58.200 -0.026 0.000 0.982 38 S CB 0.031 63.386 63.200 0.258 0.000 0.789 38 S HN 0.419 nan 8.310 nan 0.000 0.490 39 D N 1.819 122.164 120.400 -0.092 0.000 2.339 39 D HA 0.473 5.113 4.640 -0.000 0.000 0.217 39 D C 0.676 176.917 176.300 -0.098 0.000 1.050 39 D CA 0.494 54.455 54.000 -0.065 0.000 0.856 39 D CB 0.218 40.997 40.800 -0.036 0.000 0.922 39 D HN 0.603 nan 8.370 nan 0.000 0.518 40 A N 0.264 122.985 122.820 -0.166 0.000 2.304 40 A HA 0.613 4.933 4.320 -0.000 0.000 0.271 40 A C 1.451 178.960 177.584 -0.125 0.000 1.091 40 A CA 0.141 52.085 52.037 -0.155 0.000 0.812 40 A CB 0.847 19.723 19.000 -0.206 0.000 1.056 40 A HN 0.105 nan 8.150 nan 0.000 0.489 41 A N 0.560 123.326 122.820 -0.090 0.000 1.968 41 A HA 0.009 4.329 4.320 -0.000 0.000 0.217 41 A C 2.382 179.937 177.584 -0.048 0.000 1.169 41 A CA 2.028 54.030 52.037 -0.058 0.000 0.638 41 A CB -1.040 17.931 19.000 -0.047 0.000 0.812 41 A HN 1.633 nan 8.150 nan 0.000 0.446 42 S N -1.450 114.211 115.700 -0.065 0.000 2.382 42 S HA -0.216 4.254 4.470 -0.000 0.000 0.228 42 S C 0.964 175.573 174.600 0.015 0.000 1.027 42 S CA 1.349 59.527 58.200 -0.036 0.000 0.991 42 S CB -0.372 62.794 63.200 -0.056 0.000 0.823 42 S HN 0.539 nan 8.310 nan 0.000 0.469 43 Q N 0.250 120.054 119.800 0.006 0.000 2.481 43 Q HA -0.141 4.199 4.340 -0.000 0.000 0.272 43 Q C -0.391 175.827 176.000 0.363 0.000 1.157 43 Q CA 1.047 56.961 55.803 0.185 0.000 0.935 43 Q CB -1.655 27.184 28.738 0.168 0.000 1.338 43 Q HN 0.761 nan 8.270 nan 0.000 0.494 44 R N -0.697 119.975 120.500 0.288 0.000 2.837 44 R HA 0.585 4.925 4.340 -0.000 0.000 0.271 44 R C 0.025 176.567 176.300 0.403 0.000 0.993 44 R CA -1.255 55.026 56.100 0.301 0.000 0.931 44 R CB 0.954 31.334 30.300 0.134 0.000 1.206 44 R HN 0.081 nan 8.270 nan 0.000 0.474 45 M N 1.876 121.693 119.600 0.362 0.000 2.238 45 M HA 0.069 4.549 4.480 -0.000 0.000 0.350 45 M C -0.856 175.592 176.300 0.246 0.000 1.321 45 M CA 1.116 56.627 55.300 0.351 0.000 1.097 45 M CB 0.378 33.164 32.600 0.310 0.000 1.713 45 M HN 0.387 nan 8.290 nan 0.000 0.455 46 E N 6.442 126.712 120.200 0.117 0.000 2.256 46 E HA 0.522 4.872 4.350 -0.000 0.000 0.267 46 E C -2.551 173.986 176.600 -0.104 0.000 0.892 46 E CA -2.154 54.154 56.400 -0.153 0.000 0.775 46 E CB 1.197 30.806 29.700 -0.152 0.000 1.207 46 E HN 0.476 nan 8.360 nan 0.000 0.420 47 P HA 0.091 nan 4.420 nan 0.000 0.271 47 P C -0.245 176.973 177.300 -0.137 0.000 1.218 47 P CA -0.227 62.837 63.100 -0.060 0.000 0.780 47 P CB 0.991 32.599 31.700 -0.153 0.000 0.901 48 R N 0.552 120.956 120.500 -0.160 0.000 2.541 48 R HA 0.460 4.800 4.340 -0.000 0.000 0.332 48 R C 0.082 176.247 176.300 -0.226 0.000 0.951 48 R CA -0.212 55.772 56.100 -0.193 0.000 1.136 48 R CB 0.836 31.010 30.300 -0.210 0.000 1.449 48 R HN 0.550 nan 8.270 nan 0.000 0.531 49 A N 1.059 123.683 122.820 -0.327 0.000 2.449 49 A HA 0.624 4.944 4.320 -0.000 0.000 0.302 49 A C -2.250 175.055 177.584 -0.465 0.000 1.048 49 A CA -1.312 50.447 52.037 -0.464 0.000 0.708 49 A CB 1.967 20.457 19.000 -0.850 0.000 1.274 49 A HN -0.196 nan 8.150 nan 0.000 0.410 50 P HA -0.128 nan 4.420 nan 0.000 0.218 50 P C 1.355 178.621 177.300 -0.057 0.000 1.149 50 P CA 1.387 64.415 63.100 -0.120 0.000 0.817 50 P CB -0.043 31.646 31.700 -0.018 0.000 0.785 51 W N -1.184 120.136 121.300 0.034 0.000 2.611 51 W HA 0.039 4.699 4.660 0.000 0.000 0.251 51 W C 1.031 177.574 176.519 0.040 0.000 1.265 51 W CA 0.038 57.400 57.345 0.028 0.000 1.295 51 W CB -1.189 28.271 29.460 -0.000 0.000 1.129 51 W HN -0.060 nan 8.180 nan 0.000 0.630 52 I N 1.371 121.829 120.570 -0.186 0.000 3.783 52 I HA 0.002 4.172 4.170 -0.000 0.000 0.310 52 I C 2.129 178.391 176.117 0.241 0.000 1.274 52 I CA 0.646 61.935 61.300 -0.018 0.000 1.294 52 I CB -0.224 37.664 38.000 -0.186 0.000 1.051 52 I HN -0.150 nan 8.210 nan 0.000 0.435 53 E N 0.100 120.403 120.200 0.172 0.000 2.204 53 E HA -0.262 4.088 4.350 -0.000 0.000 0.195 53 E C 2.081 178.839 176.600 0.263 0.000 0.990 53 E CA 1.247 57.775 56.400 0.213 0.000 0.821 53 E CB -0.121 29.612 29.700 0.055 0.000 0.750 53 E HN 0.718 nan 8.360 nan 0.000 0.477 54 Q N 1.268 121.191 119.800 0.206 0.000 2.369 54 Q HA -0.064 4.276 4.340 -0.000 0.000 0.206 54 Q C 0.746 176.862 176.000 0.193 0.000 0.963 54 Q CA 0.727 56.638 55.803 0.180 0.000 0.894 54 Q CB -0.350 nan 28.738 nan 0.000 0.965 54 Q HN 0.098 nan 8.270 nan 0.000 0.475 55 E N 0.537 120.848 120.200 0.184 0.000 2.442 55 E HA 0.305 4.655 4.350 -0.000 0.000 0.262 55 E C 0.575 177.341 176.600 0.277 0.000 1.004 55 E CA 0.490 56.926 56.400 0.060 0.000 0.928 55 E CB 0.597 30.008 29.700 -0.483 0.000 0.937 55 E HN 0.552 nan 8.360 nan 0.000 0.446 56 G N 2.780 111.720 108.800 0.233 0.000 2.563 56 G HA2 0.192 4.152 3.960 -0.000 0.000 0.283 56 G HA3 0.192 4.152 3.960 -0.000 0.000 0.283 56 G C -1.444 173.692 174.900 0.392 0.000 1.309 56 G CA -0.816 44.459 45.100 0.292 0.000 1.022 56 G HN 0.334 nan 8.290 nan 0.000 0.501 57 P HA -0.132 nan 4.420 nan 0.000 0.218 57 P C 1.312 178.760 177.300 0.247 0.000 1.148 57 P CA 0.992 64.279 63.100 0.311 0.000 0.822 57 P CB 0.239 32.057 31.700 0.197 0.000 0.784 58 E N -0.293 120.024 120.200 0.195 0.000 2.077 58 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 58 E C 2.083 178.756 176.600 0.122 0.000 0.989 58 E CA 1.082 57.570 56.400 0.147 0.000 0.800 58 E CB -0.754 29.032 29.700 0.143 0.000 0.746 58 E HN 0.223 nan 8.360 nan 0.000 0.452 59 Y N -0.278 120.028 120.300 0.010 0.000 2.070 59 Y HA -0.266 4.284 4.550 0.000 0.000 0.280 59 Y C 2.141 177.901 175.900 -0.234 0.000 1.148 59 Y CA 2.563 60.565 58.100 -0.163 0.000 1.125 59 Y CB -0.780 37.502 38.460 -0.297 0.000 0.975 59 Y HN 0.058 nan 8.280 nan 0.000 0.492 60 W N 0.738 122.114 121.300 0.127 0.000 2.363 60 W HA -0.158 4.502 4.660 -0.000 0.000 0.296 60 W C 2.137 178.629 176.519 -0.044 0.000 1.212 60 W CA 1.030 58.388 57.345 0.023 0.000 1.260 60 W CB -0.426 29.105 29.460 0.118 0.000 1.131 60 W HN 0.090 nan 8.180 nan 0.000 0.530 61 D N -0.487 120.023 120.400 0.182 0.000 2.117 61 D HA -0.128 4.512 4.640 -0.000 0.000 0.197 61 D C 2.404 178.705 176.300 0.002 0.000 0.987 61 D CA 1.847 55.904 54.000 0.094 0.000 0.829 61 D CB -1.118 39.734 40.800 0.088 0.000 0.961 61 D HN 0.202 nan 8.370 nan 0.000 0.460 62 G N 0.787 109.549 108.800 -0.063 0.000 2.402 62 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.216 62 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.216 62 G C 1.538 176.319 174.900 -0.198 0.000 1.162 62 G CA 0.428 45.457 45.100 -0.120 0.000 0.777 62 G HN 0.120 nan 8.290 nan 0.000 0.539 63 E N 0.577 120.581 120.200 -0.326 0.000 2.106 63 E HA -0.074 4.276 4.350 -0.000 0.000 0.192 63 E C 2.779 179.279 176.600 -0.168 0.000 0.984 63 E CA 1.198 57.398 56.400 -0.334 0.000 0.806 63 E CB -0.821 28.577 29.700 -0.505 0.000 0.750 63 E HN 0.321 nan 8.360 nan 0.000 0.458 64 T N 1.291 115.808 114.554 -0.063 0.000 2.652 64 T HA -0.189 4.161 4.350 -0.000 0.000 0.267 64 T C 1.948 176.586 174.700 -0.102 0.000 1.039 64 T CA 1.616 63.695 62.100 -0.034 0.000 1.153 64 T CB -0.159 68.748 68.868 0.065 0.000 0.863 64 T HN 0.181 nan 8.240 nan 0.000 0.428 65 R N 1.182 121.637 120.500 -0.076 0.000 2.094 65 R HA -0.151 4.189 4.340 -0.000 0.000 0.239 65 R C 2.327 178.565 176.300 -0.103 0.000 1.137 65 R CA 1.764 57.818 56.100 -0.077 0.000 0.943 65 R CB -0.126 30.142 30.300 -0.054 0.000 0.850 65 R HN 0.327 nan 8.270 nan 0.000 0.433 66 K N -0.261 120.071 120.400 -0.112 0.000 2.057 66 K HA -0.094 4.226 4.320 -0.000 0.000 0.206 66 K C 2.032 178.591 176.600 -0.069 0.000 1.050 66 K CA 1.313 57.555 56.287 -0.075 0.000 0.935 66 K CB -0.209 32.229 32.500 -0.103 0.000 0.715 66 K HN 0.095 nan 8.250 nan 0.000 0.439 67 V N 1.831 121.608 119.914 -0.228 0.000 2.515 67 V HA -0.222 3.898 4.120 -0.000 0.000 0.250 67 V C 1.817 177.686 176.094 -0.376 0.000 1.058 67 V CA 1.680 63.795 62.300 -0.309 0.000 1.064 67 V CB -0.193 31.424 31.823 -0.344 0.000 0.675 67 V HN 0.254 nan 8.190 nan 0.000 0.461 68 K N -0.037 120.132 120.400 -0.385 0.000 2.057 68 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 68 K C 2.244 178.701 176.600 -0.238 0.000 1.049 68 K CA 1.426 57.515 56.287 -0.330 0.000 0.931 68 K CB -0.395 31.985 32.500 -0.201 0.000 0.714 68 K HN 0.548 nan 8.250 nan 0.000 0.440 69 A N 1.002 123.729 122.820 -0.156 0.000 1.902 69 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 69 A C 1.702 179.169 177.584 -0.194 0.000 1.181 69 A CA 1.589 53.542 52.037 -0.140 0.000 0.623 69 A CB -0.745 18.194 19.000 -0.102 0.000 0.818 69 A HN 0.283 nan 8.150 nan 0.000 0.443 70 H N -0.687 118.183 119.070 -0.334 0.000 2.387 70 H HA -0.084 4.472 4.556 -0.000 0.000 0.299 70 H C 2.621 177.531 175.328 -0.696 0.000 1.099 70 H CA 1.615 57.398 56.048 -0.442 0.000 1.315 70 H CB -0.219 29.291 29.762 -0.420 0.000 1.380 70 H HN 0.519 nan 8.280 nan 0.000 0.513 71 S N -0.299 114.922 115.700 -0.798 0.000 2.356 71 S HA -0.186 4.284 4.470 -0.000 0.000 0.223 71 S C 2.039 176.326 174.600 -0.522 0.000 1.032 71 S CA 1.107 58.564 58.200 -1.238 0.000 1.005 71 S CB -0.006 62.656 63.200 -0.897 0.000 0.867 71 S HN 0.361 nan 8.310 nan 0.000 0.449 72 Q N 0.527 120.143 119.800 -0.308 0.000 2.124 72 Q HA -0.062 4.278 4.340 -0.000 0.000 0.202 72 Q C 2.380 178.315 176.000 -0.109 0.000 0.977 72 Q CA 1.721 57.428 55.803 -0.160 0.000 0.850 72 Q CB -1.416 27.248 28.738 -0.122 0.000 0.901 72 Q HN 0.564 nan 8.270 nan 0.000 0.429 73 T N 0.552 115.031 114.554 -0.126 0.000 2.665 73 T HA -0.176 4.174 4.350 -0.000 0.000 0.268 73 T C 1.581 176.340 174.700 0.097 0.000 1.035 73 T CA 1.751 63.831 62.100 -0.033 0.000 1.151 73 T CB -0.285 68.544 68.868 -0.064 0.000 0.862 73 T HN 0.333 nan 8.240 nan 0.000 0.438 74 H N 0.671 119.692 119.070 -0.082 0.000 2.421 74 H HA 0.048 4.604 4.556 -0.000 0.000 0.298 74 H C 2.367 177.697 175.328 0.003 0.000 1.087 74 H CA 1.383 57.443 56.048 0.020 0.000 1.330 74 H CB -0.228 29.584 29.762 0.084 0.000 1.388 74 H HN 0.342 nan 8.280 nan 0.000 0.526 75 R N 0.361 120.901 120.500 0.067 0.000 2.081 75 R HA -0.089 4.250 4.340 -0.000 0.000 0.235 75 R C 1.757 178.055 176.300 -0.004 0.000 1.131 75 R CA 1.646 57.763 56.100 0.029 0.000 0.960 75 R CB -0.476 29.824 30.300 0.000 0.000 0.856 75 R HN 0.123 nan 8.270 nan 0.000 0.436 76 V N 1.848 121.750 119.914 -0.021 0.000 2.307 76 V HA -0.198 3.922 4.120 -0.000 0.000 0.245 76 V C 1.696 177.734 176.094 -0.093 0.000 1.045 76 V CA 2.094 64.364 62.300 -0.051 0.000 1.024 76 V CB -0.557 31.238 31.823 -0.047 0.000 0.651 76 V HN 0.362 nan 8.190 nan 0.000 0.449 77 D N 0.214 120.563 120.400 -0.084 0.000 2.149 77 D HA -0.161 4.479 4.640 -0.000 0.000 0.198 77 D C 2.102 178.251 176.300 -0.252 0.000 0.990 77 D CA 1.216 55.107 54.000 -0.181 0.000 0.839 77 D CB -0.294 40.431 40.800 -0.124 0.000 0.948 77 D HN 0.334 nan 8.370 nan 0.000 0.460 78 L N 0.326 121.463 121.223 -0.145 0.000 2.046 78 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 78 L C 2.536 179.316 176.870 -0.150 0.000 1.077 78 L CA 1.426 56.197 54.840 -0.115 0.000 0.747 78 L CB -0.606 41.460 42.059 0.011 0.000 0.896 78 L HN 0.101 nan 8.230 nan 0.000 0.432 79 G N -0.957 107.766 108.800 -0.128 0.000 2.433 79 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.216 79 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.216 79 G C 1.548 176.320 174.900 -0.212 0.000 1.186 79 G CA 1.263 46.288 45.100 -0.125 0.000 0.779 79 G HN 0.289 nan 8.290 nan 0.000 0.543 80 T N 1.525 115.894 114.554 -0.308 0.000 2.684 80 T HA -0.100 4.250 4.350 -0.000 0.000 0.267 80 T C 2.441 176.689 174.700 -0.754 0.000 1.036 80 T CA 1.213 63.002 62.100 -0.518 0.000 1.148 80 T CB -0.275 68.244 68.868 -0.583 0.000 0.863 80 T HN 0.144 nan 8.240 nan 0.000 0.436 81 L N 0.240 121.044 121.223 -0.698 0.000 2.046 81 L HA -0.045 4.295 4.340 -0.000 0.000 0.208 81 L C 2.903 179.598 176.870 -0.292 0.000 1.077 81 L CA 1.233 55.654 54.840 -0.699 0.000 0.747 81 L CB -0.468 40.883 42.059 -1.180 0.000 0.896 81 L HN 0.136 nan 8.230 nan 0.000 0.432 82 R N 0.163 120.524 120.500 -0.232 0.000 2.083 82 R HA -0.168 4.172 4.340 -0.000 0.000 0.237 82 R C 2.263 178.558 176.300 -0.007 0.000 1.137 82 R CA 1.619 57.669 56.100 -0.083 0.000 0.951 82 R CB -0.591 29.662 30.300 -0.078 0.000 0.851 82 R HN 0.433 nan 8.270 nan 0.000 0.434 83 G N -0.044 108.728 108.800 -0.046 0.000 2.459 83 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.217 83 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.217 83 G C 1.061 176.030 174.900 0.116 0.000 1.183 83 G CA 0.831 45.947 45.100 0.027 0.000 0.776 83 G HN 0.310 nan 8.290 nan 0.000 0.552 84 Y N -0.158 120.049 120.300 -0.155 0.000 2.207 84 Y HA -0.072 4.478 4.550 -0.000 0.000 0.287 84 Y C 2.159 177.849 175.900 -0.350 0.000 1.156 84 Y CA 0.330 58.255 58.100 -0.291 0.000 1.182 84 Y CB -0.720 37.474 38.460 -0.443 0.000 0.979 84 Y HN 0.344 nan 8.280 nan 0.000 0.521 85 Y N -0.593 119.786 120.300 0.132 0.000 2.485 85 Y HA 0.147 4.696 4.550 -0.000 0.000 0.260 85 Y C 0.911 176.852 175.900 0.068 0.000 1.173 85 Y CA -0.110 58.054 58.100 0.106 0.000 1.252 85 Y CB -0.241 38.310 38.460 0.152 0.000 1.123 85 Y HN 0.075 nan 8.280 nan 0.000 0.524 86 N N 1.288 120.075 118.700 0.145 0.000 2.783 86 N HA -0.225 4.515 4.740 -0.000 0.000 0.247 86 N C -0.922 174.649 175.510 0.101 0.000 1.089 86 N CA 0.492 53.599 53.050 0.095 0.000 0.690 86 N CB -1.105 37.428 38.487 0.076 0.000 0.991 86 N HN 0.486 nan 8.380 nan 0.000 0.552 87 Q N -0.076 119.783 119.800 0.099 0.000 2.235 87 Q HA 0.443 4.783 4.340 -0.000 0.000 0.256 87 Q C 0.195 176.243 176.000 0.080 0.000 0.951 87 Q CA -0.560 55.298 55.803 0.091 0.000 0.890 87 Q CB 1.468 30.231 28.738 0.042 0.000 1.279 87 Q HN 0.406 nan 8.270 nan 0.000 0.444 88 S N 0.807 116.568 115.700 0.100 0.000 2.576 88 S HA -0.056 4.414 4.470 -0.000 0.000 0.272 88 S C 0.704 175.365 174.600 0.102 0.000 1.352 88 S CA -0.054 58.199 58.200 0.088 0.000 1.021 88 S CB 0.835 64.083 63.200 0.081 0.000 0.887 88 S HN 0.772 nan 8.310 nan 0.000 0.542 89 E N 1.664 121.909 120.200 0.075 0.000 2.502 89 E HA 0.132 4.482 4.350 -0.000 0.000 0.194 89 E C 1.578 178.226 176.600 0.079 0.000 1.062 89 E CA 0.523 56.967 56.400 0.074 0.000 0.867 89 E CB -0.239 29.489 29.700 0.048 0.000 0.888 89 E HN 0.752 nan 8.360 nan 0.000 0.510 90 A N 0.298 123.164 122.820 0.078 0.000 1.943 90 A HA 0.213 4.532 4.320 -0.000 0.000 0.213 90 A C 1.402 179.013 177.584 0.045 0.000 1.181 90 A CA 0.671 52.740 52.037 0.054 0.000 0.653 90 A CB -0.115 18.909 19.000 0.040 0.000 0.833 90 A HN 0.256 nan 8.150 nan 0.000 0.451 91 G N -0.334 108.504 108.800 0.063 0.000 2.476 91 G HA2 0.411 4.371 3.960 -0.000 0.000 0.269 91 G HA3 0.411 4.371 3.960 -0.000 0.000 0.269 91 G C -0.020 174.821 174.900 -0.098 0.000 1.195 91 G CA 0.416 45.491 45.100 -0.041 0.000 0.843 91 G HN 0.313 nan 8.290 nan 0.000 0.545 92 S N 0.193 115.767 115.700 -0.210 0.000 2.513 92 S HA 0.477 4.947 4.470 -0.000 0.000 0.276 92 S C -0.408 173.935 174.600 -0.429 0.000 1.254 92 S CA -0.535 57.562 58.200 -0.172 0.000 1.053 92 S CB 0.213 63.353 63.200 -0.101 0.000 0.958 92 S HN 0.610 nan 8.310 nan 0.000 0.491 93 H N 1.126 120.199 119.070 0.004 0.000 2.797 93 H HA 0.527 5.083 4.556 -0.000 0.000 0.372 93 H C -0.530 174.807 175.328 0.015 0.000 1.168 93 H CA -0.617 55.409 56.048 -0.037 0.000 1.163 93 H CB 2.034 31.816 29.762 0.033 0.000 1.778 93 H HN 0.532 nan 8.280 nan 0.000 0.551 94 T N 1.877 116.479 114.554 0.081 0.000 2.807 94 T HA 0.466 4.816 4.350 -0.000 0.000 0.279 94 T C -0.637 174.174 174.700 0.186 0.000 0.993 94 T CA -0.722 61.440 62.100 0.104 0.000 0.970 94 T CB 1.118 70.008 68.868 0.037 0.000 0.950 94 T HN 0.185 nan 8.240 nan 0.000 0.441 95 V N 3.568 123.596 119.914 0.189 0.000 2.513 95 V HA 0.526 4.646 4.120 -0.000 0.000 0.299 95 V C -0.335 175.842 176.094 0.138 0.000 1.035 95 V CA -0.762 61.629 62.300 0.153 0.000 0.889 95 V CB 1.825 33.622 31.823 -0.043 0.000 0.988 95 V HN 0.833 nan 8.190 nan 0.000 0.440 96 Q N 3.028 122.925 119.800 0.163 0.000 2.397 96 Q HA 0.693 5.033 4.340 -0.000 0.000 0.275 96 Q C -0.900 175.167 176.000 0.111 0.000 1.090 96 Q CA -0.776 55.144 55.803 0.195 0.000 0.809 96 Q CB 3.301 32.144 28.738 0.174 0.000 1.362 96 Q HN 0.664 nan 8.270 nan 0.000 0.431 97 R N 2.248 122.848 120.500 0.167 0.000 2.604 97 R HA 0.596 4.936 4.340 -0.000 0.000 0.281 97 R C -1.774 174.630 176.300 0.175 0.000 1.020 97 R CA -0.555 55.520 56.100 -0.041 0.000 0.899 97 R CB 1.687 31.854 30.300 -0.221 0.000 1.205 97 R HN 0.604 nan 8.270 nan 0.000 0.450 98 M N 5.138 124.772 119.600 0.057 0.000 2.386 98 M HA 0.368 4.848 4.480 -0.000 0.000 0.293 98 M C -2.074 174.291 176.300 0.109 0.000 1.120 98 M CA -0.644 54.623 55.300 -0.054 0.000 0.909 98 M CB 1.892 34.398 32.600 -0.157 0.000 1.661 98 M HN 0.730 nan 8.290 nan 0.000 0.452 99 Y N 1.537 121.920 120.300 0.138 0.000 2.625 99 Y HA 0.937 5.487 4.550 -0.000 0.000 0.338 99 Y C -0.549 175.549 175.900 0.329 0.000 1.123 99 Y CA -0.482 57.806 58.100 0.313 0.000 1.046 99 Y CB 1.161 39.916 38.460 0.491 0.000 1.299 99 Y HN 0.945 nan 8.280 nan 0.000 0.464 100 G N -0.588 108.642 108.800 0.716 0.000 2.327 100 G HA2 0.476 4.436 3.960 -0.000 0.000 0.291 100 G HA3 0.476 4.436 3.960 -0.000 0.000 0.291 100 G C -1.728 173.495 174.900 0.538 0.000 1.290 100 G CA -0.440 45.004 45.100 0.572 0.000 0.857 100 G HN 1.670 nan 8.290 nan 0.000 0.520 101 c N -0.740 118.098 118.600 0.397 0.000 2.888 101 c HA 0.865 5.435 4.570 -0.000 0.000 0.308 101 c C -1.215 172.993 174.090 0.197 0.000 1.213 101 c CA -1.268 55.245 56.329 0.305 0.000 1.461 101 c CB 1.547 44.238 42.510 0.301 0.000 1.934 101 c HN 0.720 nan 8.230 nan 0.000 0.474 102 D N 1.141 121.583 120.400 0.070 0.000 2.198 102 D HA 0.687 5.327 4.640 -0.000 0.000 0.247 102 D C -0.036 176.215 176.300 -0.082 0.000 1.010 102 D CA -0.075 53.935 54.000 0.017 0.000 0.880 102 D CB 2.083 42.894 40.800 0.019 0.000 1.209 102 D HN 0.955 nan 8.370 nan 0.000 0.451 103 V N -1.717 118.192 119.914 -0.008 0.000 3.040 103 V HA 0.950 5.070 4.120 -0.000 0.000 0.312 103 V C 0.487 176.616 176.094 0.058 0.000 1.115 103 V CA -0.811 61.504 62.300 0.025 0.000 0.998 103 V CB 1.535 33.402 31.823 0.074 0.000 1.042 103 V HN 0.508 nan 8.190 nan 0.000 0.433 104 G N 0.954 109.806 108.800 0.087 0.000 2.508 104 G HA2 0.398 4.358 3.960 -0.000 0.000 0.278 104 G HA3 0.398 4.358 3.960 -0.000 0.000 0.278 104 G C 0.784 175.806 174.900 0.204 0.000 1.389 104 G CA 0.153 45.309 45.100 0.093 0.000 1.050 104 G HN 0.990 nan 8.290 nan 0.000 0.522 105 S N 0.308 116.098 115.700 0.150 0.000 2.442 105 S HA -0.117 4.353 4.470 -0.000 0.000 0.236 105 S C 1.792 176.518 174.600 0.210 0.000 1.007 105 S CA 1.605 59.922 58.200 0.194 0.000 0.965 105 S CB -0.200 63.049 63.200 0.082 0.000 0.773 105 S HN 0.755 nan 8.310 nan 0.000 0.504 106 D N -1.192 119.304 120.400 0.161 0.000 2.349 106 D HA -0.085 4.555 4.640 -0.000 0.000 0.224 106 D C -0.128 176.317 176.300 0.241 0.000 1.029 106 D CA -0.066 53.989 54.000 0.093 0.000 0.879 106 D CB -0.473 40.362 40.800 0.059 0.000 0.906 106 D HN 0.365 nan 8.370 nan 0.000 0.528 107 W N 0.746 122.079 121.300 0.056 0.000 3.456 107 W HA -0.240 4.420 4.660 0.000 0.000 0.314 107 W C -0.342 176.208 176.519 0.052 0.000 1.192 107 W CA -0.528 56.850 57.345 0.056 0.000 0.654 107 W CB -2.589 26.883 29.460 0.020 0.000 2.251 107 W HN 0.092 nan 8.180 nan 0.000 1.360 108 R N 0.185 120.832 120.500 0.246 0.000 2.486 108 R HA 0.452 4.792 4.340 -0.000 0.000 0.286 108 R C 0.308 176.717 176.300 0.182 0.000 0.999 108 R CA -1.196 55.018 56.100 0.191 0.000 0.993 108 R CB 0.616 31.003 30.300 0.145 0.000 1.084 108 R HN -0.121 nan 8.270 nan 0.000 0.487 109 F N 2.461 122.441 119.950 0.051 0.000 2.604 109 F HA -0.149 4.378 4.527 -0.000 0.000 0.393 109 F C 0.483 176.300 175.800 0.028 0.000 1.043 109 F CA 0.374 58.393 58.000 0.032 0.000 1.227 109 F CB 0.461 39.467 39.000 0.011 0.000 1.016 109 F HN 0.385 nan 8.300 nan 0.000 0.556 110 L N 5.839 126.672 121.223 -0.649 0.000 2.515 110 L HA 0.360 4.700 4.340 -0.000 0.000 0.202 110 L C 0.124 176.526 176.870 -0.780 0.000 1.056 110 L CA 0.877 55.432 54.840 -0.475 0.000 0.847 110 L CB -0.221 41.694 42.059 -0.240 0.000 1.131 110 L HN 0.769 nan 8.230 nan 0.000 0.484 111 R N -1.865 117.910 120.500 -1.208 0.000 2.690 111 R HA 0.624 4.964 4.340 -0.000 0.000 0.269 111 R C -0.903 174.944 176.300 -0.754 0.000 1.037 111 R CA -0.526 55.016 56.100 -0.931 0.000 0.877 111 R CB 0.665 30.662 30.300 -0.504 0.000 1.255 111 R HN -0.029 nan 8.270 nan 0.000 0.467 112 G N 0.803 109.424 108.800 -0.298 0.000 2.533 112 G HA2 0.716 4.676 3.960 -0.000 0.000 0.304 112 G HA3 0.716 4.676 3.960 -0.000 0.000 0.304 112 G C -1.827 172.872 174.900 -0.336 0.000 1.263 112 G CA -0.726 44.367 45.100 -0.012 0.000 0.964 112 G HN 0.385 nan 8.290 nan 0.000 0.479 113 Y N -1.016 119.441 120.300 0.262 0.000 2.524 113 Y HA 0.637 5.187 4.550 -0.000 0.000 0.347 113 Y C -0.388 175.750 175.900 0.396 0.000 1.005 113 Y CA -0.937 57.320 58.100 0.263 0.000 1.025 113 Y CB 2.886 41.468 38.460 0.203 0.000 1.275 113 Y HN 0.822 nan 8.280 nan 0.000 0.460 114 H N 1.958 121.298 119.070 0.450 0.000 3.240 114 H HA 0.443 4.999 4.556 -0.000 0.000 0.329 114 H C -1.645 174.009 175.328 0.543 0.000 1.024 114 H CA -0.476 55.867 56.048 0.492 0.000 1.487 114 H CB 1.001 31.012 29.762 0.416 0.000 1.909 114 H HN 0.693 nan 8.280 nan 0.000 0.465 115 Q N 3.819 123.729 119.800 0.184 0.000 2.462 115 Q HA 0.380 4.720 4.340 -0.000 0.000 0.285 115 Q C -1.770 174.371 176.000 0.236 0.000 1.035 115 Q CA -1.166 54.831 55.803 0.323 0.000 0.799 115 Q CB 2.638 31.574 28.738 0.330 0.000 1.452 115 Q HN 0.504 nan 8.270 nan 0.000 0.404 116 Y N -0.443 120.017 120.300 0.267 0.000 2.512 116 Y HA 0.764 5.314 4.550 -0.000 0.000 0.348 116 Y C -0.849 175.217 175.900 0.277 0.000 0.990 116 Y CA -0.453 57.807 58.100 0.267 0.000 1.033 116 Y CB 2.874 41.524 38.460 0.317 0.000 1.259 116 Y HN 0.919 nan 8.280 nan 0.000 0.461 117 A N 2.447 125.504 122.820 0.394 0.000 2.435 117 A HA 0.681 5.001 4.320 -0.000 0.000 0.304 117 A C -2.493 175.283 177.584 0.320 0.000 1.064 117 A CA -0.611 51.623 52.037 0.328 0.000 0.727 117 A CB 1.155 20.287 19.000 0.221 0.000 1.284 117 A HN 0.586 nan 8.150 nan 0.000 0.415 118 Y N 1.428 121.788 120.300 0.100 0.000 2.350 118 Y HA 0.410 4.959 4.550 -0.000 0.000 0.338 118 Y C -0.169 175.724 175.900 -0.011 0.000 0.961 118 Y CA -1.128 56.963 58.100 -0.015 0.000 1.100 118 Y CB 1.044 39.419 38.460 -0.142 0.000 1.179 118 Y HN 0.894 nan 8.280 nan 0.000 0.454 119 D N 4.467 124.677 120.400 -0.316 0.000 2.701 119 D HA -0.190 4.450 4.640 -0.000 0.000 0.235 119 D C 1.151 177.380 176.300 -0.119 0.000 1.155 119 D CA 1.849 55.670 54.000 -0.299 0.000 0.649 119 D CB -1.112 39.387 40.800 -0.502 0.000 1.050 119 D HN 1.224 nan 8.370 nan 0.000 0.425 120 G N -0.613 108.172 108.800 -0.024 0.000 2.148 120 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.254 120 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.254 120 G C 0.227 175.150 174.900 0.039 0.000 0.981 120 G CA 0.764 45.872 45.100 0.013 0.000 0.670 120 G HN 0.490 nan 8.290 nan 0.000 0.528 121 K N 0.536 120.974 120.400 0.062 0.000 2.316 121 K HA 0.404 4.724 4.320 -0.000 0.000 0.251 121 K C -0.684 176.018 176.600 0.171 0.000 0.934 121 K CA -1.128 55.216 56.287 0.095 0.000 0.802 121 K CB 1.257 33.801 32.500 0.073 0.000 1.171 121 K HN 0.044 nan 8.250 nan 0.000 0.426 122 D N 1.546 122.047 120.400 0.168 0.000 2.629 122 D HA -0.146 4.494 4.640 -0.000 0.000 0.228 122 D C 0.022 176.492 176.300 0.283 0.000 1.127 122 D CA 0.914 55.042 54.000 0.213 0.000 0.855 122 D CB 0.356 41.254 40.800 0.164 0.000 1.180 122 D HN 0.496 nan 8.370 nan 0.000 0.484 123 Y N 2.389 122.803 120.300 0.190 0.000 2.740 123 Y HA 0.392 4.942 4.550 -0.000 0.000 0.257 123 Y C 0.131 176.102 175.900 0.119 0.000 1.064 123 Y CA -0.000 58.199 58.100 0.165 0.000 1.351 123 Y CB 0.634 39.199 38.460 0.175 0.000 1.439 123 Y HN 0.420 nan 8.280 nan 0.000 0.488 124 I N 0.907 121.610 120.570 0.222 0.000 2.722 124 I HA 0.674 4.844 4.170 -0.000 0.000 0.295 124 I C -1.807 174.579 176.117 0.449 0.000 1.161 124 I CA -1.023 60.374 61.300 0.163 0.000 1.032 124 I CB 2.085 40.020 38.000 -0.108 0.000 1.244 124 I HN 0.185 nan 8.210 nan 0.000 0.421 125 A N 6.427 129.553 122.820 0.509 0.000 2.427 125 A HA 0.617 4.937 4.320 -0.000 0.000 0.298 125 A C -1.608 176.326 177.584 0.583 0.000 1.036 125 A CA -0.518 51.847 52.037 0.547 0.000 0.701 125 A CB 1.577 20.791 19.000 0.355 0.000 1.250 125 A HN 0.639 nan 8.150 nan 0.000 0.412 126 L N 2.147 123.667 121.223 0.494 0.000 2.455 126 L HA 0.272 4.612 4.340 -0.000 0.000 0.272 126 L C 0.542 177.419 176.870 0.012 0.000 1.174 126 L CA 0.580 55.394 54.840 -0.044 0.000 0.869 126 L CB 0.103 42.049 42.059 -0.188 0.000 1.130 126 L HN 0.706 nan 8.230 nan 0.000 0.474 127 K N 3.314 123.665 120.400 -0.081 0.000 2.149 127 K HA 0.010 4.330 4.320 -0.000 0.000 0.245 127 K C 0.864 177.434 176.600 -0.050 0.000 1.024 127 K CA -0.020 56.252 56.287 -0.024 0.000 0.899 127 K CB 0.554 33.039 32.500 -0.024 0.000 1.038 127 K HN 0.716 nan 8.250 nan 0.000 0.496 128 E N 1.246 121.430 120.200 -0.027 0.000 2.160 128 E HA -0.240 4.110 4.350 -0.000 0.000 0.195 128 E C 1.025 177.610 176.600 -0.026 0.000 0.991 128 E CA 1.897 58.270 56.400 -0.044 0.000 0.810 128 E CB 0.072 29.754 29.700 -0.029 0.000 0.742 128 E HN 0.601 nan 8.360 nan 0.000 0.466 129 D N 0.242 120.624 120.400 -0.030 0.000 2.371 129 D HA -0.168 4.472 4.640 -0.000 0.000 0.221 129 D C 1.112 177.383 176.300 -0.050 0.000 0.986 129 D CA 0.497 54.482 54.000 -0.025 0.000 0.899 129 D CB -0.314 40.472 40.800 -0.024 0.000 0.902 129 D HN 0.450 nan 8.370 nan 0.000 0.530 130 L N -1.664 119.507 121.223 -0.087 0.000 4.429 130 L HA -0.277 4.063 4.340 -0.000 0.000 0.422 130 L C 1.211 177.973 176.870 -0.180 0.000 1.149 130 L CA 0.629 55.390 54.840 -0.132 0.000 0.972 130 L CB -1.472 40.542 42.059 -0.075 0.000 2.059 130 L HN 0.193 nan 8.230 nan 0.000 0.870 131 R N -0.652 119.744 120.500 -0.173 0.000 2.487 131 R HA 0.246 4.586 4.340 -0.000 0.000 0.272 131 R C 0.585 176.781 176.300 -0.173 0.000 0.928 131 R CA 0.869 56.887 56.100 -0.138 0.000 1.077 131 R CB 1.249 31.513 30.300 -0.060 0.000 1.265 131 R HN 0.503 nan 8.270 nan 0.000 0.537 132 S N -1.161 114.373 115.700 -0.277 0.000 2.625 132 S HA 0.539 5.009 4.470 -0.000 0.000 0.271 132 S C -1.520 172.874 174.600 -0.343 0.000 1.161 132 S CA -0.983 57.089 58.200 -0.214 0.000 0.820 132 S CB 1.357 64.540 63.200 -0.030 0.000 1.137 132 S HN 0.189 nan 8.310 nan 0.000 0.470 133 W N 0.382 121.743 121.300 0.101 0.000 2.689 133 W HA 0.607 5.267 4.660 0.000 0.000 0.340 133 W C -0.464 176.096 176.519 0.068 0.000 1.060 133 W CA -0.566 56.849 57.345 0.117 0.000 1.218 133 W CB 2.145 31.681 29.460 0.127 0.000 1.410 133 W HN 0.589 nan 8.180 nan 0.000 0.528 134 T N 2.742 117.488 114.554 0.321 0.000 2.770 134 T HA 0.553 4.903 4.350 -0.000 0.000 0.297 134 T C -0.094 174.687 174.700 0.136 0.000 0.997 134 T CA -0.421 61.789 62.100 0.184 0.000 0.949 134 T CB 0.448 69.408 68.868 0.153 0.000 0.941 134 T HN 0.478 nan 8.240 nan 0.000 0.457 135 A N 2.454 125.294 122.820 0.034 0.000 2.289 135 A HA 0.697 5.017 4.320 -0.000 0.000 0.298 135 A C 1.394 178.932 177.584 -0.077 0.000 1.208 135 A CA -0.561 51.411 52.037 -0.108 0.000 0.845 135 A CB 0.319 19.198 19.000 -0.202 0.000 1.125 135 A HN 0.945 nan 8.150 nan 0.000 0.517 136 A N 2.321 125.085 122.820 -0.093 0.000 2.016 136 A HA 0.291 4.611 4.320 -0.000 0.000 0.217 136 A C 0.730 178.312 177.584 -0.004 0.000 1.162 136 A CA 1.638 53.670 52.037 -0.008 0.000 0.662 136 A CB -0.298 18.731 19.000 0.049 0.000 0.812 136 A HN 0.942 nan 8.150 nan 0.000 0.450 137 D N -4.691 115.677 120.400 -0.053 0.000 2.759 137 D HA 0.276 4.916 4.640 -0.000 0.000 0.321 137 D C 0.412 176.660 176.300 -0.087 0.000 1.267 137 D CA -0.470 53.520 54.000 -0.017 0.000 0.933 137 D CB -0.110 40.743 40.800 0.089 0.000 1.431 137 D HN -0.152 nan 8.370 nan 0.000 0.504 138 M N 0.800 120.362 119.600 -0.063 0.000 2.086 138 M HA 0.126 4.606 4.480 -0.000 0.000 0.261 138 M C 1.838 178.014 176.300 -0.207 0.000 1.067 138 M CA 2.641 57.872 55.300 -0.115 0.000 1.116 138 M CB -1.062 31.489 32.600 -0.081 0.000 1.348 138 M HN 0.597 nan 8.290 nan 0.000 0.407 139 A N -0.320 122.367 122.820 -0.223 0.000 1.908 139 A HA -0.015 4.305 4.320 -0.000 0.000 0.218 139 A C 2.356 179.751 177.584 -0.315 0.000 1.181 139 A CA 2.197 54.035 52.037 -0.331 0.000 0.627 139 A CB -1.461 17.275 19.000 -0.440 0.000 0.818 139 A HN 0.652 nan 8.150 nan 0.000 0.445 140 A N -0.910 121.658 122.820 -0.421 0.000 2.015 140 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 140 A C 2.027 179.264 177.584 -0.579 0.000 1.163 140 A CA 1.475 53.040 52.037 -0.787 0.000 0.646 140 A CB -0.511 17.861 19.000 -1.046 0.000 0.806 140 A HN 0.666 nan 8.150 nan 0.000 0.448 141 Q N -0.796 118.731 119.800 -0.455 0.000 2.181 141 Q HA -0.143 4.197 4.340 -0.000 0.000 0.205 141 Q C 2.020 177.501 176.000 -0.864 0.000 0.980 141 Q CA 1.871 57.347 55.803 -0.544 0.000 0.862 141 Q CB -0.382 28.157 28.738 -0.331 0.000 0.905 141 Q HN 0.679 nan 8.270 nan 0.000 0.429 142 T N 0.048 114.256 114.554 -0.577 0.000 2.737 142 T HA -0.128 4.222 4.350 -0.000 0.000 0.265 142 T C 1.922 176.366 174.700 -0.427 0.000 1.038 142 T CA 1.661 63.487 62.100 -0.457 0.000 1.144 142 T CB -0.380 68.222 68.868 -0.443 0.000 0.866 142 T HN 0.326 nan 8.240 nan 0.000 0.434 143 T N 1.773 116.054 114.554 -0.454 0.000 2.720 143 T HA -0.124 4.226 4.350 -0.000 0.000 0.268 143 T C 1.951 176.154 174.700 -0.827 0.000 1.037 143 T CA 1.449 63.149 62.100 -0.667 0.000 1.144 143 T CB -0.219 68.197 68.868 -0.754 0.000 0.864 143 T HN 0.411 nan 8.240 nan 0.000 0.444 144 K N 0.181 120.155 120.400 -0.710 0.000 2.020 144 K HA -0.236 4.083 4.320 -0.000 0.000 0.212 144 K C 2.261 178.702 176.600 -0.266 0.000 1.050 144 K CA 1.756 57.729 56.287 -0.523 0.000 0.929 144 K CB -0.192 32.087 32.500 -0.368 0.000 0.714 144 K HN 0.434 nan 8.250 nan 0.000 0.443 145 H N 0.503 119.473 119.070 -0.166 0.000 2.352 145 H HA -0.135 4.421 4.556 -0.000 0.000 0.299 145 H C 2.089 177.374 175.328 -0.072 0.000 1.097 145 H CA 1.666 57.659 56.048 -0.093 0.000 1.311 145 H CB -0.357 29.348 29.762 -0.095 0.000 1.377 145 H HN 0.302 nan 8.280 nan 0.000 0.504 146 K N 0.072 120.471 120.400 -0.002 0.000 2.032 146 K HA -0.170 4.150 4.320 -0.000 0.000 0.209 146 K C 2.030 178.721 176.600 0.152 0.000 1.048 146 K CA 1.446 57.753 56.287 0.034 0.000 0.927 146 K CB -0.085 32.402 32.500 -0.022 0.000 0.712 146 K HN 0.151 nan 8.250 nan 0.000 0.441 147 W N 1.722 122.907 121.300 -0.192 0.000 2.388 147 W HA -0.043 4.616 4.660 -0.000 0.000 0.294 147 W C 1.868 178.354 176.519 -0.056 0.000 1.212 147 W CA 0.662 57.878 57.345 -0.214 0.000 1.271 147 W CB -0.662 28.452 29.460 -0.577 0.000 1.126 147 W HN 0.274 nan 8.180 nan 0.000 0.535 148 E N 0.014 120.329 120.200 0.192 0.000 2.038 148 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 148 E C 2.334 178.878 176.600 -0.093 0.000 1.000 148 E CA 1.702 58.176 56.400 0.124 0.000 0.803 148 E CB -0.533 29.255 29.700 0.145 0.000 0.750 148 E HN 0.117 nan 8.360 nan 0.000 0.448 149 A N 1.055 123.852 122.820 -0.038 0.000 1.972 149 A HA -0.063 4.257 4.320 -0.000 0.000 0.219 149 A C 2.179 179.713 177.584 -0.082 0.000 1.169 149 A CA 1.616 53.607 52.037 -0.077 0.000 0.635 149 A CB -0.311 18.689 19.000 0.000 0.000 0.810 149 A HN 0.270 nan 8.150 nan 0.000 0.446 150 A N -2.241 120.572 122.820 -0.012 0.000 2.345 150 A HA 0.299 4.619 4.320 -0.000 0.000 0.225 150 A C 0.546 178.198 177.584 0.112 0.000 1.243 150 A CA 0.254 52.327 52.037 0.059 0.000 0.875 150 A CB -0.507 18.528 19.000 0.058 0.000 0.929 150 A HN 0.579 nan 8.150 nan 0.000 0.502 151 H N -1.501 117.619 119.070 0.083 0.000 2.770 151 H HA -0.144 4.412 4.556 -0.000 0.000 0.309 151 H C 1.220 176.579 175.328 0.052 0.000 1.206 151 H CA 0.600 56.695 56.048 0.078 0.000 1.147 151 H CB -1.973 27.813 29.762 0.039 0.000 1.422 151 H HN 0.303 nan 8.280 nan 0.000 0.420 152 V N -0.001 119.982 119.914 0.115 0.000 2.343 152 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 152 V C 2.646 178.806 176.094 0.111 0.000 1.051 152 V CA 2.185 64.477 62.300 -0.012 0.000 1.036 152 V CB -0.614 31.011 31.823 -0.331 0.000 0.654 152 V HN 0.704 nan 8.190 nan 0.000 0.451 153 A N -0.143 122.861 122.820 0.308 0.000 1.933 153 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 153 A C 2.109 179.690 177.584 -0.004 0.000 1.175 153 A CA 1.995 54.078 52.037 0.076 0.000 0.628 153 A CB -0.474 18.453 19.000 -0.123 0.000 0.814 153 A HN 0.582 nan 8.150 nan 0.000 0.444 154 E N 0.014 120.249 120.200 0.058 0.000 2.077 154 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 154 E C 2.263 178.861 176.600 -0.004 0.000 0.989 154 E CA 1.644 58.062 56.400 0.029 0.000 0.800 154 E CB -0.255 29.487 29.700 0.069 0.000 0.746 154 E HN 0.756 nan 8.360 nan 0.000 0.452 155 Q N 0.070 119.866 119.800 -0.008 0.000 2.084 155 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 155 Q C 2.335 178.308 176.000 -0.045 0.000 0.978 155 Q CA 0.998 56.779 55.803 -0.037 0.000 0.844 155 Q CB -0.172 28.524 28.738 -0.070 0.000 0.898 155 Q HN 0.293 nan 8.270 nan 0.000 0.426 156 L N 0.434 121.610 121.223 -0.078 0.000 2.046 156 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 156 L C 2.752 179.628 176.870 0.010 0.000 1.077 156 L CA 1.183 55.977 54.840 -0.077 0.000 0.747 156 L CB -0.349 41.618 42.059 -0.153 0.000 0.896 156 L HN 0.213 nan 8.230 nan 0.000 0.432 157 R N 0.120 120.601 120.500 -0.032 0.000 2.091 157 R HA -0.228 4.112 4.340 -0.000 0.000 0.238 157 R C 2.246 178.512 176.300 -0.056 0.000 1.136 157 R CA 1.596 57.664 56.100 -0.052 0.000 0.959 157 R CB -0.289 29.963 30.300 -0.080 0.000 0.856 157 R HN 0.376 nan 8.270 nan 0.000 0.437 158 A N 0.107 122.912 122.820 -0.026 0.000 1.908 158 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 158 A C 2.016 179.614 177.584 0.023 0.000 1.181 158 A CA 1.519 53.545 52.037 -0.018 0.000 0.627 158 A CB -0.859 18.142 19.000 0.002 0.000 0.818 158 A HN 0.657 nan 8.150 nan 0.000 0.445 159 Y N 0.262 120.540 120.300 -0.036 0.000 2.184 159 Y HA -0.080 4.470 4.550 0.000 0.000 0.290 159 Y C 1.950 177.885 175.900 0.057 0.000 1.129 159 Y CA 1.811 59.919 58.100 0.013 0.000 1.144 159 Y CB -0.289 38.158 38.460 -0.021 0.000 0.995 159 Y HN 0.192 nan 8.280 nan 0.000 0.513 160 L N -0.012 121.246 121.223 0.059 0.000 2.093 160 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 160 L C 2.211 179.066 176.870 -0.025 0.000 1.085 160 L CA 1.737 56.625 54.840 0.079 0.000 0.755 160 L CB -0.416 41.781 42.059 0.231 0.000 0.904 160 L HN 0.274 nan 8.230 nan 0.000 0.435 161 E N -0.777 119.270 120.200 -0.256 0.000 2.318 161 E HA -0.015 4.335 4.350 -0.000 0.000 0.193 161 E C 1.726 178.175 176.600 -0.253 0.000 0.998 161 E CA 0.556 56.624 56.400 -0.553 0.000 0.859 161 E CB 0.246 29.533 29.700 -0.689 0.000 0.812 161 E HN 0.518 nan 8.360 nan 0.000 0.492 162 G N 0.171 108.871 108.800 -0.167 0.000 2.495 162 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.219 162 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.219 162 G C 1.380 176.228 174.900 -0.087 0.000 1.875 162 G CA 0.420 45.458 45.100 -0.103 0.000 0.757 162 G HN 0.044 nan 8.290 nan 0.000 0.682 163 T N 0.652 115.158 114.554 -0.080 0.000 2.653 163 T HA -0.280 4.070 4.350 -0.000 0.000 0.268 163 T C 2.296 176.987 174.700 -0.015 0.000 1.035 163 T CA 1.677 63.788 62.100 0.018 0.000 1.154 163 T CB -0.765 68.182 68.868 0.131 0.000 0.862 163 T HN 0.368 nan 8.240 nan 0.000 0.441 164 c N 1.098 119.465 118.600 -0.387 0.000 2.413 164 c HA -0.063 4.507 4.570 -0.000 0.000 0.276 164 c C 2.794 176.900 174.090 0.027 0.000 1.248 164 c CA 0.733 56.931 56.329 -0.220 0.000 1.742 164 c CB -1.269 41.076 42.510 -0.274 0.000 2.017 164 c HN 0.416 nan 8.230 nan 0.000 0.481 165 V N 0.599 120.520 119.914 0.012 0.000 2.379 165 V HA -0.163 3.957 4.120 -0.000 0.000 0.245 165 V C 2.383 178.453 176.094 -0.040 0.000 1.044 165 V CA 2.285 64.605 62.300 0.034 0.000 1.036 165 V CB -0.820 31.058 31.823 0.091 0.000 0.664 165 V HN 0.584 nan 8.190 nan 0.000 0.453 166 E N -0.840 119.318 120.200 -0.070 0.000 2.038 166 E HA -0.278 4.071 4.350 -0.000 0.000 0.195 166 E C 2.039 178.451 176.600 -0.313 0.000 1.000 166 E CA 2.109 58.395 56.400 -0.191 0.000 0.803 166 E CB -0.258 29.291 29.700 -0.252 0.000 0.750 166 E HN 0.705 nan 8.360 nan 0.000 0.448 167 W N 0.606 121.765 121.300 -0.235 0.000 2.388 167 W HA -0.113 4.547 4.660 -0.000 0.000 0.294 167 W C 2.217 178.324 176.519 -0.686 0.000 1.212 167 W CA 0.210 57.268 57.345 -0.479 0.000 1.271 167 W CB -0.409 28.854 29.460 -0.329 0.000 1.126 167 W HN 0.140 nan 8.180 nan 0.000 0.535 168 L N 1.233 122.369 121.223 -0.144 0.000 2.017 168 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 168 L C 2.254 178.898 176.870 -0.376 0.000 1.073 168 L CA 1.902 56.642 54.840 -0.166 0.000 0.745 168 L CB -0.927 41.084 42.059 -0.080 0.000 0.894 168 L HN -0.062 nan 8.230 nan 0.000 0.432 169 R N -0.714 119.558 120.500 -0.380 0.000 2.091 169 R HA -0.201 4.139 4.340 -0.000 0.000 0.238 169 R C 2.467 178.562 176.300 -0.343 0.000 1.136 169 R CA 1.779 57.604 56.100 -0.458 0.000 0.959 169 R CB -0.506 29.710 30.300 -0.140 0.000 0.856 169 R HN 0.434 nan 8.270 nan 0.000 0.437 170 R N 0.077 120.376 120.500 -0.335 0.000 2.066 170 R HA -0.169 4.171 4.340 -0.000 0.000 0.232 170 R C 1.754 177.950 176.300 -0.172 0.000 1.131 170 R CA 1.540 57.475 56.100 -0.276 0.000 0.955 170 R CB -0.233 29.814 30.300 -0.422 0.000 0.851 170 R HN 0.181 nan 8.270 nan 0.000 0.432 171 Y N 1.033 121.208 120.300 -0.208 0.000 2.224 171 Y HA -0.147 4.402 4.550 -0.000 0.000 0.289 171 Y C 2.179 177.700 175.900 -0.632 0.000 1.146 171 Y CA 0.787 58.658 58.100 -0.381 0.000 1.182 171 Y CB -0.682 37.524 38.460 -0.422 0.000 0.983 171 Y HN 0.060 nan 8.280 nan 0.000 0.524 172 L N 0.131 121.082 121.223 -0.454 0.000 2.046 172 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 172 L C 2.422 179.125 176.870 -0.280 0.000 1.077 172 L CA 1.951 56.466 54.840 -0.542 0.000 0.747 172 L CB -0.523 40.963 42.059 -0.954 0.000 0.896 172 L HN 0.359 nan 8.230 nan 0.000 0.432 173 E N -0.226 119.893 120.200 -0.134 0.000 2.046 173 E HA -0.185 4.165 4.350 -0.000 0.000 0.190 173 E C 1.602 178.175 176.600 -0.046 0.000 0.982 173 E CA 1.371 57.780 56.400 0.014 0.000 0.800 173 E CB -0.518 29.244 29.700 0.102 0.000 0.756 173 E HN 0.596 nan 8.360 nan 0.000 0.449 174 N N 0.943 119.605 118.700 -0.063 0.000 2.166 174 N HA -0.076 4.664 4.740 -0.000 0.000 0.186 174 N C 1.533 177.014 175.510 -0.049 0.000 1.019 174 N CA 0.887 53.935 53.050 -0.002 0.000 0.856 174 N CB -0.076 38.474 38.487 0.104 0.000 0.993 174 N HN 0.244 nan 8.380 nan 0.000 0.426 175 G N 1.298 109.895 108.800 -0.338 0.000 3.609 175 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.280 175 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.280 175 G C 1.071 175.750 174.900 -0.368 0.000 1.155 175 G CA -0.384 44.373 45.100 -0.570 0.000 0.876 175 G HN 0.317 nan 8.290 nan 0.000 0.535 176 K N -0.463 119.831 120.400 -0.177 0.000 2.103 176 K HA -0.031 4.289 4.320 -0.000 0.000 0.207 176 K C 2.011 178.588 176.600 -0.038 0.000 1.048 176 K CA 1.610 57.847 56.287 -0.083 0.000 0.930 176 K CB -0.418 32.078 32.500 -0.007 0.000 0.716 176 K HN 0.207 nan 8.250 nan 0.000 0.444 177 E N 1.367 121.554 120.200 -0.022 0.000 2.171 177 E HA -0.173 4.177 4.350 -0.000 0.000 0.197 177 E C 1.918 178.514 176.600 -0.007 0.000 0.997 177 E CA 2.176 58.579 56.400 0.005 0.000 0.810 177 E CB -1.041 nan 29.700 nan 0.000 0.738 177 E HN 0.596 nan 8.360 nan 0.000 0.467 178 T N -0.785 113.745 114.554 -0.040 0.000 3.071 178 T HA 0.252 4.602 4.350 -0.000 0.000 0.239 178 T C 2.103 176.742 174.700 -0.103 0.000 0.997 178 T CA 0.521 62.576 62.100 -0.074 0.000 1.134 178 T CB -0.036 68.832 68.868 0.001 0.000 0.928 178 T HN 0.280 nan 8.240 nan 0.000 0.453 179 L N 0.989 122.145 121.223 -0.112 0.000 2.156 179 L HA 0.072 4.411 4.340 -0.000 0.000 0.208 179 L C 2.060 179.017 176.870 0.144 0.000 1.095 179 L CA 1.207 56.032 54.840 -0.025 0.000 0.770 179 L CB -0.286 41.603 42.059 -0.284 0.000 0.914 179 L HN 0.257 nan 8.230 nan 0.000 0.439 180 Q N 0.179 120.035 119.800 0.094 0.000 2.220 180 Q HA 0.092 4.432 4.340 -0.000 0.000 0.205 180 Q C 0.190 176.309 176.000 0.198 0.000 0.865 180 Q CA -0.254 55.659 55.803 0.185 0.000 0.960 180 Q CB 0.464 29.290 28.738 0.146 0.000 1.097 180 Q HN 0.440 nan 8.270 nan 0.000 0.493 181 R N 0.635 121.254 120.500 0.198 0.000 2.528 181 R HA 0.360 4.700 4.340 -0.000 0.000 0.271 181 R C -0.340 176.146 176.300 0.310 0.000 1.056 181 R CA -0.134 56.085 56.100 0.198 0.000 1.117 181 R CB 0.665 31.040 30.300 0.126 0.000 1.085 181 R HN -0.157 nan 8.270 nan 0.000 0.530 182 T N -0.510 114.201 114.554 0.260 0.000 2.815 182 T HA 0.260 4.610 4.350 -0.000 0.000 0.289 182 T C -1.109 173.766 174.700 0.291 0.000 1.000 182 T CA -1.060 61.229 62.100 0.315 0.000 0.958 182 T CB 1.291 70.303 68.868 0.240 0.000 0.944 182 T HN 0.548 nan 8.240 nan 0.000 0.442 183 D N 3.312 123.928 120.400 0.360 0.000 2.412 183 D HA 0.507 5.147 4.640 -0.000 0.000 0.224 183 D C 0.528 176.957 176.300 0.214 0.000 1.093 183 D CA -0.197 53.958 54.000 0.259 0.000 0.850 183 D CB 1.322 42.270 40.800 0.246 0.000 1.046 183 D HN 0.918 nan 8.370 nan 0.000 0.507 184 A N 4.359 127.265 122.820 0.144 0.000 2.520 184 A HA 0.327 4.647 4.320 -0.000 0.000 0.235 184 A C -1.977 175.593 177.584 -0.024 0.000 1.065 184 A CA -0.784 51.264 52.037 0.018 0.000 0.764 184 A CB -0.200 18.846 19.000 0.076 0.000 1.002 184 A HN 0.328 nan 8.150 nan 0.000 0.502 185 P HA 0.175 nan 4.420 nan 0.000 0.271 185 P C -0.927 176.425 177.300 0.087 0.000 1.216 185 P CA -0.074 63.052 63.100 0.044 0.000 0.776 185 P CB 0.529 32.159 31.700 -0.117 0.000 0.881 186 K N 1.471 121.964 120.400 0.154 0.000 2.276 186 K HA 0.343 4.663 4.320 -0.000 0.000 0.285 186 K C 0.596 177.318 176.600 0.203 0.000 1.062 186 K CA -0.244 56.129 56.287 0.144 0.000 0.918 186 K CB 0.362 32.937 32.500 0.126 0.000 1.055 186 K HN 0.489 nan 8.250 nan 0.000 0.477 187 T N 0.445 115.105 114.554 0.175 0.000 2.918 187 T HA 0.500 4.850 4.350 -0.000 0.000 0.286 187 T C -0.490 174.385 174.700 0.292 0.000 1.026 187 T CA -0.904 61.320 62.100 0.207 0.000 1.031 187 T CB 1.308 70.237 68.868 0.101 0.000 1.046 187 T HN 0.802 nan 8.240 nan 0.000 0.479 188 H N 0.430 119.615 119.070 0.192 0.000 3.003 188 H HA 0.507 5.063 4.556 -0.000 0.000 0.327 188 H C -2.043 173.478 175.328 0.322 0.000 1.353 188 H CA -1.293 54.871 56.048 0.193 0.000 1.142 188 H CB 1.114 30.949 29.762 0.121 0.000 1.864 188 H HN 0.676 nan 8.280 nan 0.000 0.529 189 M N 1.711 121.510 119.600 0.332 0.000 2.535 189 M HA 0.413 4.893 4.480 -0.000 0.000 0.314 189 M C -0.295 176.332 176.300 0.544 0.000 1.153 189 M CA -0.761 54.788 55.300 0.414 0.000 0.924 189 M CB 2.543 35.487 32.600 0.574 0.000 1.710 189 M HN 0.813 nan 8.290 nan 0.000 0.451 190 T N -2.307 112.486 114.554 0.398 0.000 2.908 190 T HA 0.505 4.855 4.350 -0.000 0.000 0.290 190 T C -1.093 173.598 174.700 -0.015 0.000 1.034 190 T CA -0.712 61.566 62.100 0.298 0.000 1.010 190 T CB 1.740 70.757 68.868 0.249 0.000 1.068 190 T HN 0.731 nan 8.240 nan 0.000 0.481 191 H N 0.385 119.279 119.070 -0.293 0.000 2.609 191 H HA 0.528 5.084 4.556 -0.000 0.000 0.344 191 H C -1.131 174.033 175.328 -0.274 0.000 1.040 191 H CA -0.075 55.636 56.048 -0.562 0.000 1.216 191 H CB 1.041 30.080 29.762 -1.205 0.000 1.529 191 H HN 1.158 nan 8.280 nan 0.000 0.519 192 H N 1.558 120.357 119.070 -0.451 0.000 2.934 192 H HA 0.701 5.257 4.556 -0.000 0.000 0.340 192 H C -0.776 174.356 175.328 -0.326 0.000 1.008 192 H CA -0.296 55.601 56.048 -0.251 0.000 1.317 192 H CB 1.141 nan 29.762 nan 0.000 1.670 192 H HN 0.910 nan 8.280 nan 0.000 0.516 193 A N 2.753 125.457 122.820 -0.194 0.000 2.451 193 A HA 0.445 4.765 4.320 -0.000 0.000 0.266 193 A C 1.413 178.888 177.584 -0.182 0.000 1.119 193 A CA 0.329 52.256 52.037 -0.185 0.000 0.786 193 A CB -0.294 18.655 19.000 -0.085 0.000 1.061 193 A HN 0.944 nan 8.150 nan 0.000 0.503 194 V N 2.713 122.495 119.914 -0.221 0.000 2.323 194 V HA -0.041 4.079 4.120 -0.000 0.000 0.244 194 V C 1.469 177.439 176.094 -0.208 0.000 1.041 194 V CA 2.244 64.425 62.300 -0.198 0.000 1.025 194 V CB -0.774 30.926 31.823 -0.205 0.000 0.656 194 V HN 1.127 nan 8.190 nan 0.000 0.451 195 S N -0.779 114.748 115.700 -0.288 0.000 2.843 195 S HA 0.204 4.674 4.470 -0.000 0.000 0.301 195 S C 0.282 174.703 174.600 -0.298 0.000 1.206 195 S CA 0.096 58.092 58.200 -0.339 0.000 0.875 195 S CB 1.114 63.935 63.200 -0.630 0.000 1.248 195 S HN 0.320 nan 8.310 nan 0.000 0.555 196 D N 0.226 120.478 120.400 -0.247 0.000 2.363 196 D HA -0.087 4.553 4.640 -0.000 0.000 0.220 196 D C 1.127 177.388 176.300 -0.064 0.000 0.994 196 D CA 1.135 55.072 54.000 -0.106 0.000 0.890 196 D CB -0.675 40.115 40.800 -0.016 0.000 0.906 196 D HN 0.841 nan 8.370 nan 0.000 0.530 197 H N -1.641 117.412 119.070 -0.027 0.000 2.986 197 H HA 0.446 5.002 4.556 -0.000 0.000 0.267 197 H C -0.284 175.016 175.328 -0.046 0.000 1.072 197 H CA -0.353 55.678 56.048 -0.027 0.000 1.202 197 H CB 0.767 30.515 29.762 -0.023 0.000 1.535 197 H HN 0.055 nan 8.280 nan 0.000 0.522 198 E N 0.697 120.786 120.200 -0.185 0.000 2.383 198 E HA 0.713 5.063 4.350 -0.000 0.000 0.275 198 E C -1.449 175.013 176.600 -0.230 0.000 0.918 198 E CA -1.035 55.278 56.400 -0.144 0.000 0.764 198 E CB 2.955 32.593 29.700 -0.104 0.000 1.252 198 E HN 0.349 nan 8.360 nan 0.000 0.449 199 A N 1.101 123.745 122.820 -0.293 0.000 2.475 199 A HA 0.670 4.989 4.320 -0.000 0.000 0.301 199 A C -0.776 176.494 177.584 -0.523 0.000 1.059 199 A CA -0.646 51.109 52.037 -0.470 0.000 0.710 199 A CB 1.825 20.397 19.000 -0.714 0.000 1.288 199 A HN 0.415 nan 8.150 nan 0.000 0.408 200 T N 2.230 116.465 114.554 -0.532 0.000 2.771 200 T HA 0.506 4.856 4.350 -0.000 0.000 0.291 200 T C -0.300 174.054 174.700 -0.578 0.000 0.954 200 T CA 0.149 61.961 62.100 -0.481 0.000 1.045 200 T CB 0.071 68.731 68.868 -0.346 0.000 0.917 200 T HN 0.408 nan 8.240 nan 0.000 0.484 201 L N 3.827 124.697 121.223 -0.589 0.000 2.296 201 L HA 0.585 4.925 4.340 -0.000 0.000 0.286 201 L C 0.355 177.076 176.870 -0.248 0.000 1.023 201 L CA -0.706 53.847 54.840 -0.478 0.000 0.812 201 L CB 1.392 43.056 42.059 -0.659 0.000 1.223 201 L HN 0.424 nan 8.230 nan 0.000 0.421 202 R N 2.825 123.320 120.500 -0.007 0.000 2.534 202 R HA 0.474 4.814 4.340 -0.000 0.000 0.301 202 R C -1.483 174.960 176.300 0.238 0.000 0.961 202 R CA -0.453 55.681 56.100 0.055 0.000 0.871 202 R CB 1.768 31.904 30.300 -0.274 0.000 1.170 202 R HN 0.670 nan 8.270 nan 0.000 0.446 203 c N 6.189 124.958 118.600 0.281 0.000 2.281 203 c HA 0.569 5.139 4.570 -0.000 0.000 0.325 203 c C -1.101 172.983 174.090 -0.010 0.000 1.282 203 c CA -0.599 55.801 56.329 0.120 0.000 1.640 203 c CB -0.376 42.041 42.510 -0.155 0.000 2.288 203 c HN 0.891 nan 8.230 nan 0.000 0.507 204 W N 4.195 125.457 121.300 -0.064 0.000 2.520 204 W HA 0.625 5.285 4.660 -0.000 0.000 0.323 204 W C -0.027 176.530 176.519 0.063 0.000 1.062 204 W CA -0.361 56.984 57.345 0.000 0.000 1.215 204 W CB 1.501 30.811 29.460 -0.250 0.000 1.340 204 W HN 0.893 nan 8.180 nan 0.000 0.516 205 A N 4.613 127.693 122.820 0.435 0.000 2.319 205 A HA 0.873 5.192 4.320 -0.000 0.000 0.310 205 A C -1.388 176.579 177.584 0.638 0.000 1.152 205 A CA -0.577 51.688 52.037 0.381 0.000 0.783 205 A CB 0.595 19.658 19.000 0.107 0.000 1.184 205 A HN 0.692 nan 8.150 nan 0.000 0.474 206 L N 1.288 122.832 121.223 0.536 0.000 2.354 206 L HA 0.608 4.948 4.340 -0.000 0.000 0.264 206 L C 0.973 178.030 176.870 0.312 0.000 1.008 206 L CA -0.743 54.344 54.840 0.412 0.000 0.819 206 L CB 2.041 44.274 42.059 0.289 0.000 1.339 206 L HN 0.916 nan 8.230 nan 0.000 0.420 207 S N 1.368 117.144 115.700 0.127 0.000 3.635 207 S HA -0.211 4.259 4.470 -0.000 0.000 0.328 207 S C -0.227 174.457 174.600 0.139 0.000 1.135 207 S CA 0.741 58.982 58.200 0.069 0.000 0.942 207 S CB -1.234 62.014 63.200 0.080 0.000 0.930 207 S HN 0.498 nan 8.310 nan 0.000 0.512 208 F N -0.164 119.870 119.950 0.140 0.000 2.399 208 F HA 0.813 5.340 4.527 -0.000 0.000 0.328 208 F C -0.500 175.526 175.800 0.378 0.000 1.084 208 F CA -1.266 56.798 58.000 0.107 0.000 1.053 208 F CB 0.571 39.458 39.000 -0.188 0.000 1.209 208 F HN 0.147 nan 8.300 nan 0.000 0.502 209 Y N 3.083 123.655 120.300 0.452 0.000 2.436 209 Y HA 0.447 4.997 4.550 -0.000 0.000 0.327 209 Y C -2.830 173.375 175.900 0.509 0.000 1.138 209 Y CA -2.344 56.043 58.100 0.478 0.000 1.042 209 Y CB 2.310 40.962 38.460 0.319 0.000 1.302 209 Y HN 0.525 nan 8.280 nan 0.000 0.439 210 P HA 0.188 nan 4.420 nan 0.000 0.286 210 P C -0.113 177.119 177.300 -0.113 0.000 1.293 210 P CA 0.410 63.071 63.100 -0.733 0.000 0.770 210 P CB 0.903 32.242 31.700 -0.602 0.000 1.206 211 A N -0.827 121.721 122.820 -0.453 0.000 2.015 211 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 211 A C 1.144 178.713 177.584 -0.026 0.000 1.163 211 A CA 0.921 52.645 52.037 -0.522 0.000 0.646 211 A CB -1.176 17.053 19.000 -1.285 0.000 0.806 211 A HN 0.634 nan 8.150 nan 0.000 0.448 212 E N -0.155 119.972 120.200 -0.122 0.000 2.493 212 E HA 0.353 4.703 4.350 -0.000 0.000 0.255 212 E C -0.528 176.036 176.600 -0.059 0.000 0.999 212 E CA 0.455 56.790 56.400 -0.110 0.000 0.934 212 E CB -0.012 29.581 29.700 -0.178 0.000 0.940 212 E HN 0.416 nan 8.360 nan 0.000 0.473 213 I N 3.071 123.601 120.570 -0.067 0.000 2.908 213 I HA 0.290 4.459 4.170 -0.000 0.000 0.300 213 I C -1.360 174.694 176.117 -0.105 0.000 1.385 213 I CA -0.444 60.787 61.300 -0.116 0.000 1.004 213 I CB 2.360 40.153 38.000 -0.344 0.000 1.309 213 I HN 0.467 nan 8.210 nan 0.000 0.449 214 T N 6.523 121.016 114.554 -0.102 0.000 2.812 214 T HA 0.626 4.976 4.350 -0.000 0.000 0.282 214 T C -1.156 173.494 174.700 -0.083 0.000 0.990 214 T CA -0.329 61.724 62.100 -0.078 0.000 0.960 214 T CB 1.371 70.203 68.868 -0.060 0.000 0.948 214 T HN 0.327 nan 8.240 nan 0.000 0.438 215 L N 3.518 124.696 121.223 -0.076 0.000 2.441 215 L HA 0.732 5.072 4.340 -0.000 0.000 0.270 215 L C -0.728 176.108 176.870 -0.057 0.000 0.973 215 L CA 0.167 54.956 54.840 -0.085 0.000 0.842 215 L CB 1.902 43.905 42.059 -0.093 0.000 1.239 215 L HN 0.689 nan 8.230 nan 0.000 0.406 216 T N 2.323 116.840 114.554 -0.061 0.000 2.883 216 T HA 0.505 4.855 4.350 -0.000 0.000 0.301 216 T C -1.558 173.129 174.700 -0.022 0.000 1.158 216 T CA -0.349 61.757 62.100 0.011 0.000 1.007 216 T CB 1.179 70.062 68.868 0.026 0.000 1.186 216 T HN 0.455 nan 8.240 nan 0.000 0.499 217 W N 1.341 122.727 121.300 0.143 0.000 2.627 217 W HA 0.636 5.296 4.660 0.000 0.000 0.339 217 W C 0.152 176.785 176.519 0.191 0.000 1.058 217 W CA -0.514 56.953 57.345 0.205 0.000 1.223 217 W CB 1.332 30.905 29.460 0.190 0.000 1.389 217 W HN 0.440 nan 8.180 nan 0.000 0.541 218 Q N 1.923 122.040 119.800 0.529 0.000 2.433 218 Q HA 0.567 4.907 4.340 -0.000 0.000 0.279 218 Q C -0.907 175.223 176.000 0.216 0.000 1.105 218 Q CA -1.354 54.625 55.803 0.293 0.000 0.815 218 Q CB 3.091 31.948 28.738 0.198 0.000 1.403 218 Q HN 0.372 nan 8.270 nan 0.000 0.435 219 R N 1.170 121.662 120.500 -0.013 0.000 2.513 219 R HA 0.180 4.520 4.340 -0.000 0.000 0.301 219 R C -1.106 175.105 176.300 -0.149 0.000 0.968 219 R CA -0.227 55.687 56.100 -0.310 0.000 0.872 219 R CB 0.778 30.768 30.300 -0.518 0.000 1.177 219 R HN 0.652 nan 8.270 nan 0.000 0.444 220 D N 3.314 123.641 120.400 -0.122 0.000 2.792 220 D HA -0.191 4.449 4.640 -0.000 0.000 0.231 220 D C 0.750 177.048 176.300 -0.003 0.000 1.160 220 D CA 2.014 55.988 54.000 -0.044 0.000 0.697 220 D CB -1.022 39.746 40.800 -0.054 0.000 1.070 220 D HN 1.058 nan 8.370 nan 0.000 0.426 221 G N -1.305 107.515 108.800 0.033 0.000 2.155 221 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.257 221 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.257 221 G C 0.076 174.975 174.900 -0.003 0.000 0.983 221 G CA 0.691 45.814 45.100 0.038 0.000 0.676 221 G HN 0.430 nan 8.290 nan 0.000 0.528 222 E N 0.536 120.733 120.200 -0.006 0.000 2.222 222 E HA 0.529 4.879 4.350 -0.000 0.000 0.267 222 E C 0.379 176.982 176.600 0.005 0.000 0.963 222 E CA 0.184 56.577 56.400 -0.012 0.000 0.837 222 E CB 0.509 30.199 29.700 -0.017 0.000 1.183 222 E HN 0.568 nan 8.360 nan 0.000 0.403 223 D N 1.233 121.634 120.400 0.003 0.000 2.525 223 D HA -0.002 4.638 4.640 -0.000 0.000 0.235 223 D C 0.418 176.749 176.300 0.051 0.000 1.137 223 D CA 0.261 54.274 54.000 0.021 0.000 0.868 223 D CB 0.158 nan 40.800 nan 0.000 1.180 223 D HN 0.163 nan 8.370 nan 0.000 0.465 224 Q N 1.078 120.933 119.800 0.092 0.000 2.089 224 Q HA 0.094 4.434 4.340 -0.000 0.000 0.248 224 Q C 1.774 177.839 176.000 0.109 0.000 0.828 224 Q CA 0.039 55.914 55.803 0.120 0.000 1.102 224 Q CB 0.611 29.475 28.738 0.210 0.000 1.221 224 Q HN 0.732 nan 8.270 nan 0.000 0.455 225 T N 1.014 115.613 114.554 0.075 0.000 2.665 225 T HA -0.203 4.146 4.350 -0.000 0.000 0.268 225 T C 1.650 176.380 174.700 0.049 0.000 1.035 225 T CA 1.516 63.652 62.100 0.059 0.000 1.151 225 T CB 0.128 69.016 68.868 0.032 0.000 0.862 225 T HN 0.369 nan 8.240 nan 0.000 0.438 226 Q N 0.307 120.130 119.800 0.039 0.000 2.369 226 Q HA -0.038 4.302 4.340 -0.000 0.000 0.206 226 Q C 1.131 177.149 176.000 0.031 0.000 0.963 226 Q CA 0.728 56.548 55.803 0.028 0.000 0.894 226 Q CB 0.173 28.923 28.738 0.021 0.000 0.965 226 Q HN 0.493 nan 8.270 nan 0.000 0.475 227 D N -0.091 120.336 120.400 0.046 0.000 2.395 227 D HA 0.065 4.704 4.640 -0.000 0.000 0.213 227 D C -0.309 176.011 176.300 0.034 0.000 1.110 227 D CA 0.311 54.333 54.000 0.037 0.000 0.835 227 D CB 0.816 41.647 40.800 0.051 0.000 0.965 227 D HN 0.004 nan 8.370 nan 0.000 0.505 228 T N 0.856 115.448 114.554 0.064 0.000 2.794 228 T HA 0.244 4.594 4.350 -0.000 0.000 0.280 228 T C -0.075 174.668 174.700 0.071 0.000 0.987 228 T CA -0.539 61.619 62.100 0.097 0.000 0.993 228 T CB 2.528 71.509 68.868 0.187 0.000 0.939 228 T HN -0.149 nan 8.240 nan 0.000 0.449 229 E N 2.765 123.017 120.200 0.088 0.000 2.130 229 E HA 0.429 4.779 4.350 -0.000 0.000 0.284 229 E C -1.332 175.279 176.600 0.017 0.000 1.018 229 E CA -0.602 55.838 56.400 0.067 0.000 0.817 229 E CB 0.342 30.132 29.700 0.150 0.000 1.078 229 E HN 0.359 nan 8.360 nan 0.000 0.396 230 L N 6.802 127.959 121.223 -0.109 0.000 2.342 230 L HA 0.418 4.758 4.340 -0.000 0.000 0.276 230 L C -0.956 175.698 176.870 -0.360 0.000 0.997 230 L CA -1.021 53.698 54.840 -0.201 0.000 0.838 230 L CB 1.438 43.446 42.059 -0.085 0.000 1.224 230 L HN 0.485 nan 8.230 nan 0.000 0.416 231 V N 1.540 121.057 119.914 -0.662 0.000 2.953 231 V HA 0.493 4.613 4.120 -0.000 0.000 0.304 231 V C 0.398 176.287 176.094 -0.341 0.000 1.073 231 V CA -0.746 61.190 62.300 -0.606 0.000 1.064 231 V CB 0.818 32.063 31.823 -0.963 0.000 1.047 231 V HN 0.812 nan 8.190 nan 0.000 0.478 232 E N 1.442 121.507 120.200 -0.224 0.000 2.413 232 E HA 0.129 4.479 4.350 -0.000 0.000 0.263 232 E C 0.111 176.663 176.600 -0.080 0.000 1.015 232 E CA 0.054 56.379 56.400 -0.124 0.000 0.916 232 E CB 0.443 30.092 29.700 -0.085 0.000 0.947 232 E HN 0.851 nan 8.360 nan 0.000 0.440 233 T N 4.009 118.554 114.554 -0.016 0.000 2.908 233 T HA 0.047 4.397 4.350 -0.000 0.000 0.301 233 T C 0.257 175.023 174.700 0.109 0.000 1.019 233 T CA 0.351 62.503 62.100 0.087 0.000 1.152 233 T CB 0.063 68.994 68.868 0.105 0.000 0.966 233 T HN 0.419 nan 8.240 nan 0.000 0.540 234 R N 3.014 123.622 120.500 0.179 0.000 2.686 234 R HA 0.561 4.901 4.340 -0.000 0.000 0.283 234 R C -3.298 173.127 176.300 0.207 0.000 0.978 234 R CA -2.479 53.719 56.100 0.163 0.000 0.897 234 R CB 1.470 31.826 30.300 0.093 0.000 1.192 234 R HN 0.270 nan 8.270 nan 0.000 0.457 235 P HA 0.083 nan 4.420 nan 0.000 0.276 235 P C 0.075 177.292 177.300 -0.139 0.000 1.235 235 P CA -0.146 62.875 63.100 -0.131 0.000 0.772 235 P CB 1.639 33.298 31.700 -0.068 0.000 0.871 236 A N 3.309 125.981 122.820 -0.246 0.000 2.066 236 A HA 0.240 4.560 4.320 -0.000 0.000 0.218 236 A C 1.710 179.224 177.584 -0.116 0.000 1.157 236 A CA 1.481 53.437 52.037 -0.135 0.000 0.670 236 A CB -1.249 17.664 19.000 -0.144 0.000 0.804 236 A HN 0.705 nan 8.150 nan 0.000 0.453 237 G N -0.203 108.501 108.800 -0.160 0.000 2.213 237 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.226 237 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.226 237 G C 0.363 175.194 174.900 -0.114 0.000 0.992 237 G CA 0.809 45.841 45.100 -0.113 0.000 0.632 237 G HN 0.844 nan 8.290 nan 0.000 0.511 238 D N -0.173 120.145 120.400 -0.138 0.000 2.440 238 D HA 0.442 5.081 4.640 -0.000 0.000 0.216 238 D C 1.647 177.868 176.300 -0.131 0.000 1.150 238 D CA 0.552 54.486 54.000 -0.110 0.000 0.832 238 D CB -0.248 40.501 40.800 -0.086 0.000 0.992 238 D HN 1.578 nan 8.370 nan 0.000 0.502 239 G N 0.134 108.821 108.800 -0.189 0.000 2.176 239 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.232 239 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.232 239 G C 0.485 175.235 174.900 -0.250 0.000 0.986 239 G CA 0.426 45.413 45.100 -0.188 0.000 0.643 239 G HN 0.819 nan 8.290 nan 0.000 0.522 240 T N -1.595 112.759 114.554 -0.333 0.000 2.937 240 T HA 0.824 5.174 4.350 -0.000 0.000 0.283 240 T C -0.200 174.035 174.700 -0.775 0.000 1.012 240 T CA -0.800 61.119 62.100 -0.303 0.000 0.997 240 T CB 2.191 70.985 68.868 -0.124 0.000 1.136 240 T HN 0.430 nan 8.240 nan 0.000 0.551 241 F N -0.353 119.350 119.950 -0.413 0.000 2.611 241 F HA 0.629 5.156 4.527 -0.000 0.000 0.324 241 F C 0.328 175.599 175.800 -0.881 0.000 1.061 241 F CA -0.985 56.630 58.000 -0.642 0.000 0.954 241 F CB 2.416 40.980 39.000 -0.726 0.000 1.301 241 F HN 0.575 nan 8.300 nan 0.000 0.482 242 Q N 1.024 120.723 119.800 -0.169 0.000 2.423 242 Q HA 0.648 4.987 4.340 -0.000 0.000 0.278 242 Q C -1.435 174.812 176.000 0.412 0.000 1.097 242 Q CA -1.300 54.635 55.803 0.220 0.000 0.809 242 Q CB 3.797 32.715 28.738 0.299 0.000 1.391 242 Q HN 0.527 nan 8.270 nan 0.000 0.428 243 K N 1.316 122.027 120.400 0.518 0.000 2.568 243 K HA 0.502 4.822 4.320 -0.000 0.000 0.273 243 K C -1.985 174.703 176.600 0.147 0.000 0.951 243 K CA -0.623 55.802 56.287 0.230 0.000 0.854 243 K CB 1.944 34.582 32.500 0.230 0.000 1.424 243 K HN 0.751 nan 8.250 nan 0.000 0.427 244 W N 0.815 121.998 121.300 -0.194 0.000 3.083 244 W HA 0.821 5.481 4.660 -0.000 0.000 0.333 244 W C -1.944 174.440 176.519 -0.225 0.000 1.217 244 W CA -1.061 56.041 57.345 -0.404 0.000 1.170 244 W CB 1.283 30.089 29.460 -1.089 0.000 1.437 244 W HN 0.682 nan 8.180 nan 0.000 0.557 245 A N 1.295 124.308 122.820 0.322 0.000 2.449 245 A HA 0.907 5.227 4.320 -0.000 0.000 0.302 245 A C -1.426 176.540 177.584 0.638 0.000 1.048 245 A CA -0.496 51.775 52.037 0.390 0.000 0.708 245 A CB 1.424 20.577 19.000 0.254 0.000 1.274 245 A HN 1.379 nan 8.150 nan 0.000 0.410 246 A N 0.881 124.004 122.820 0.504 0.000 2.435 246 A HA 0.855 5.175 4.320 -0.000 0.000 0.304 246 A C -0.563 176.940 177.584 -0.136 0.000 1.064 246 A CA -0.176 51.964 52.037 0.171 0.000 0.727 246 A CB 1.503 20.533 19.000 0.050 0.000 1.284 246 A HN 2.204 nan 8.150 nan 0.000 0.415 247 V N -0.753 118.830 119.914 -0.551 0.000 2.876 247 V HA 0.812 4.932 4.120 -0.000 0.000 0.312 247 V C -0.576 175.190 176.094 -0.546 0.000 1.085 247 V CA -0.859 61.099 62.300 -0.570 0.000 0.945 247 V CB 1.382 32.702 31.823 -0.838 0.000 1.017 247 V HN 0.691 nan 8.190 nan 0.000 0.428 248 V N 3.993 123.678 119.914 -0.381 0.000 2.364 248 V HA 0.441 4.560 4.120 -0.000 0.000 0.272 248 V C 0.105 175.976 176.094 -0.372 0.000 1.036 248 V CA -0.327 61.767 62.300 -0.344 0.000 0.880 248 V CB 1.286 32.986 31.823 -0.205 0.000 0.991 248 V HN 0.748 nan 8.190 nan 0.000 0.460 249 V N 8.042 127.684 119.914 -0.454 0.000 2.435 249 V HA 0.368 4.488 4.120 -0.000 0.000 0.290 249 V C -2.259 173.727 176.094 -0.179 0.000 1.030 249 V CA -2.171 59.866 62.300 -0.438 0.000 0.881 249 V CB 1.965 33.415 31.823 -0.622 0.000 0.983 249 V HN 0.717 nan 8.190 nan 0.000 0.445 250 P HA 0.105 nan 4.420 nan 0.000 0.267 250 P C -0.155 177.153 177.300 0.013 0.000 1.205 250 P CA 0.124 63.231 63.100 0.012 0.000 0.765 250 P CB 0.308 32.041 31.700 0.054 0.000 0.828 251 S N 2.689 118.397 115.700 0.012 0.000 2.593 251 S HA 0.244 4.713 4.470 -0.000 0.000 0.300 251 S C 1.679 176.312 174.600 0.056 0.000 1.267 251 S CA 1.097 59.315 58.200 0.029 0.000 1.065 251 S CB -0.575 62.642 63.200 0.028 0.000 0.807 251 S HN 0.927 nan 8.310 nan 0.000 0.499 252 G N 2.652 111.496 108.800 0.072 0.000 2.217 252 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.246 252 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.246 252 G C 0.453 175.414 174.900 0.102 0.000 0.990 252 G CA 0.343 45.491 45.100 0.081 0.000 0.627 252 G HN 0.660 nan 8.290 nan 0.000 0.522 253 Q N -0.169 119.703 119.800 0.120 0.000 2.247 253 Q HA 0.289 4.629 4.340 -0.000 0.000 0.204 253 Q C 1.821 177.982 176.000 0.268 0.000 0.872 253 Q CA 0.290 56.200 55.803 0.179 0.000 0.951 253 Q CB 0.227 29.092 28.738 0.212 0.000 1.099 253 Q HN 0.584 nan 8.270 nan 0.000 0.501 254 E N 1.576 121.899 120.200 0.204 0.000 2.114 254 E HA -0.283 4.067 4.350 -0.000 0.000 0.199 254 E C 1.752 178.563 176.600 0.350 0.000 1.008 254 E CA 1.855 58.394 56.400 0.232 0.000 0.810 254 E CB -0.074 29.751 29.700 0.208 0.000 0.739 254 E HN 0.486 nan 8.360 nan 0.000 0.456 255 Q N 0.097 120.065 119.800 0.279 0.000 2.488 255 Q HA -0.036 4.304 4.340 -0.000 0.000 0.211 255 Q C 1.577 177.700 176.000 0.205 0.000 0.967 255 Q CA 0.725 56.672 55.803 0.240 0.000 0.926 255 Q CB -0.018 28.820 28.738 0.167 0.000 0.992 255 Q HN 0.179 nan 8.270 nan 0.000 0.506 256 R N -0.443 120.176 120.500 0.197 0.000 2.193 256 R HA 0.045 4.385 4.340 -0.000 0.000 0.213 256 R C -0.166 176.128 176.300 -0.011 0.000 1.055 256 R CA 0.454 56.571 56.100 0.028 0.000 0.995 256 R CB 0.109 30.327 30.300 -0.137 0.000 0.893 256 R HN 0.238 nan 8.270 nan 0.000 0.459 257 Y N 0.610 121.023 120.300 0.188 0.000 2.334 257 Y HA 0.206 4.755 4.550 -0.000 0.000 0.328 257 Y C 0.598 176.761 175.900 0.438 0.000 1.130 257 Y CA -0.542 57.739 58.100 0.303 0.000 1.163 257 Y CB 1.700 40.276 38.460 0.194 0.000 1.207 257 Y HN -0.110 nan 8.280 nan 0.000 0.471 258 T N -0.902 114.017 114.554 0.609 0.000 2.893 258 T HA 0.437 4.787 4.350 -0.000 0.000 0.293 258 T C -1.020 173.667 174.700 -0.022 0.000 1.027 258 T CA -0.880 61.383 62.100 0.272 0.000 0.988 258 T CB 1.041 69.961 68.868 0.087 0.000 1.043 258 T HN 0.782 nan 8.240 nan 0.000 0.461 259 c N 4.221 122.463 118.600 -0.596 0.000 2.330 259 c HA 0.584 5.154 4.570 -0.000 0.000 0.344 259 c C -0.304 173.388 174.090 -0.663 0.000 1.273 259 c CA -0.322 55.423 56.329 -0.973 0.000 1.879 259 c CB -0.870 40.947 42.510 -1.155 0.000 2.376 259 c HN 0.983 nan 8.230 nan 0.000 0.534 260 H N 4.165 123.052 119.070 -0.305 0.000 2.489 260 H HA 0.582 5.138 4.556 -0.000 0.000 0.343 260 H C -0.865 174.369 175.328 -0.156 0.000 1.086 260 H CA -0.311 55.638 56.048 -0.165 0.000 1.198 260 H CB 1.875 31.576 29.762 -0.101 0.000 1.490 260 H HN 0.533 nan 8.280 nan 0.000 0.504 261 V N 3.667 123.559 119.914 -0.036 0.000 2.577 261 V HA 0.250 4.370 4.120 -0.000 0.000 0.303 261 V C -0.347 175.731 176.094 -0.027 0.000 1.042 261 V CA -0.830 61.433 62.300 -0.062 0.000 0.872 261 V CB 2.137 33.907 31.823 -0.088 0.000 0.998 261 V HN 0.719 nan 8.190 nan 0.000 0.423 262 Q N 2.801 122.581 119.800 -0.033 0.000 2.340 262 Q HA 0.709 5.049 4.340 -0.000 0.000 0.268 262 Q C -1.374 174.625 176.000 -0.002 0.000 1.031 262 Q CA -0.696 55.098 55.803 -0.016 0.000 0.804 262 Q CB 2.887 31.607 28.738 -0.030 0.000 1.286 262 Q HN 0.904 nan 8.270 nan 0.000 0.448 263 H N -0.163 118.851 119.070 -0.093 0.000 3.094 263 H HA 0.043 4.599 4.556 -0.000 0.000 0.346 263 H C 0.023 175.325 175.328 -0.043 0.000 1.238 263 H CA -0.320 55.669 56.048 -0.099 0.000 1.209 263 H CB 1.604 31.285 29.762 -0.133 0.000 1.911 263 H HN 0.742 nan 8.280 nan 0.000 0.540 264 E N 2.269 122.157 120.200 -0.520 0.000 2.171 264 E HA -0.133 4.216 4.350 -0.000 0.000 0.197 264 E C 1.402 178.018 176.600 0.027 0.000 0.997 264 E CA 1.548 57.809 56.400 -0.230 0.000 0.810 264 E CB -0.290 29.235 29.700 -0.292 0.000 0.738 264 E HN 0.776 nan 8.360 nan 0.000 0.467 265 G N 0.149 109.142 108.800 0.323 0.000 2.920 265 G HA2 0.071 4.031 3.960 -0.000 0.000 0.208 265 G HA3 0.071 4.031 3.960 -0.000 0.000 0.208 265 G C 0.382 175.395 174.900 0.187 0.000 1.159 265 G CA -0.223 45.062 45.100 0.309 0.000 0.784 265 G HN 0.064 nan 8.290 nan 0.000 0.535 266 L N 1.487 122.804 121.223 0.157 0.000 2.280 266 L HA 0.301 4.641 4.340 -0.000 0.000 0.287 266 L C -1.094 175.809 176.870 0.055 0.000 1.023 266 L CA -1.884 53.009 54.840 0.088 0.000 0.819 266 L CB 2.266 44.369 42.059 0.073 0.000 1.212 266 L HN -0.085 nan 8.230 nan 0.000 0.420 267 P HA -0.093 nan 4.420 nan 0.000 0.218 267 P C -0.107 177.206 177.300 0.021 0.000 1.149 267 P CA 1.188 64.306 63.100 0.030 0.000 0.817 267 P CB 0.381 32.097 31.700 0.028 0.000 0.785 268 K N 0.057 120.471 120.400 0.022 0.000 2.422 268 K HA 0.421 4.741 4.320 -0.000 0.000 0.251 268 K C -2.622 173.989 176.600 0.019 0.000 0.933 268 K CA -2.392 53.906 56.287 0.018 0.000 0.798 268 K CB 1.899 34.408 32.500 0.016 0.000 1.238 268 K HN -0.107 nan 8.250 nan 0.000 0.428 269 P HA 0.040 nan 4.420 nan 0.000 0.269 269 P C -0.738 176.571 177.300 0.015 0.000 1.209 269 P CA -0.099 63.013 63.100 0.021 0.000 0.776 269 P CB 0.652 32.371 31.700 0.032 0.000 0.876 270 L N 1.752 122.972 121.223 -0.005 0.000 2.334 270 L HA 0.375 4.715 4.340 -0.000 0.000 0.277 270 L C 0.618 177.432 176.870 -0.092 0.000 1.075 270 L CA -0.112 54.706 54.840 -0.037 0.000 0.804 270 L CB 1.151 43.181 42.059 -0.048 0.000 1.174 270 L HN 0.339 nan 8.230 nan 0.000 0.438 271 T N 4.260 118.734 114.554 -0.132 0.000 2.847 271 T HA 0.573 4.923 4.350 -0.000 0.000 0.291 271 T C -0.405 174.172 174.700 -0.205 0.000 0.998 271 T CA -0.432 61.494 62.100 -0.290 0.000 0.967 271 T CB 0.839 69.592 68.868 -0.192 0.000 0.954 271 T HN 0.250 nan 8.240 nan 0.000 0.441 272 L N 2.975 124.048 121.223 -0.251 0.000 2.334 272 L HA 0.753 5.093 4.340 -0.000 0.000 0.276 272 L C 0.145 176.996 176.870 -0.031 0.000 1.014 272 L CA -1.057 53.715 54.840 -0.113 0.000 0.815 272 L CB 1.946 43.947 42.059 -0.097 0.000 1.268 272 L HN 0.373 nan 8.230 nan 0.000 0.428 273 R N 2.042 122.589 120.500 0.079 0.000 2.522 273 R HA 0.184 4.524 4.340 -0.000 0.000 0.283 273 R C -1.499 174.952 176.300 0.252 0.000 1.074 273 R CA -0.615 55.606 56.100 0.201 0.000 0.925 273 R CB 1.915 32.300 30.300 0.142 0.000 1.205 273 R HN 0.740 nan 8.270 nan 0.000 0.436 274 W N 6.471 127.886 121.300 0.192 0.000 2.655 274 W HA 0.049 4.709 4.660 0.001 0.000 0.333 274 W C -0.180 176.398 176.519 0.098 0.000 1.382 274 W CA 0.425 57.860 57.345 0.150 0.000 1.398 274 W CB 0.773 30.343 29.460 0.183 0.000 1.481 274 W HN 0.777 nan 8.180 nan 0.000 0.526 275 E N 4.027 124.128 120.200 -0.165 0.000 2.290 275 E HA 0.268 4.618 4.350 -0.000 0.000 0.197 275 E C -0.994 175.479 176.600 -0.211 0.000 0.948 275 E CA 0.557 56.894 56.400 -0.104 0.000 0.895 275 E CB -0.385 29.260 29.700 -0.091 0.000 0.865 275 E HN 0.518 nan 8.360 nan 0.000 0.486 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 nan 63.100 nan 0.000 0.800 276 P CB 0.000 nan 31.700 nan 0.000 0.726