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 2f54_1_F 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 TLRW 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 0.000 174.861 174.900 -0.065 0.000 0.946 1 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 2 S N 0.085 115.709 115.700 -0.127 0.000 2.593 2 S HA 0.581 5.051 4.470 -0.000 0.000 0.269 2 S C -0.373 174.001 174.600 -0.377 0.000 1.334 2 S CA -0.181 57.949 58.200 -0.116 0.000 1.015 2 S CB 0.345 63.502 63.200 -0.071 0.000 0.912 2 S HN 0.510 nan 8.310 nan 0.000 0.541 3 H N -0.176 118.880 119.070 -0.024 0.000 2.949 3 H HA 0.667 5.223 4.556 -0.000 0.000 0.356 3 H C -0.676 174.623 175.328 -0.049 0.000 1.212 3 H CA -0.662 55.347 56.048 -0.065 0.000 1.136 3 H CB 1.969 31.623 29.762 -0.180 0.000 1.869 3 H HN 0.717 nan 8.280 nan 0.000 0.556 4 S N 0.626 116.392 115.700 0.109 0.000 2.547 4 S HA 0.504 4.974 4.470 -0.000 0.000 0.270 4 S C -1.021 173.640 174.600 0.103 0.000 1.150 4 S CA -0.971 57.277 58.200 0.080 0.000 0.850 4 S CB 2.479 65.704 63.200 0.042 0.000 1.118 4 S HN 0.604 nan 8.310 nan 0.000 0.461 5 M N 2.420 122.096 119.600 0.127 0.000 2.321 5 M HA 0.701 5.181 4.480 -0.000 0.000 0.315 5 M C -1.608 174.772 176.300 0.133 0.000 1.052 5 M CA -0.340 55.063 55.300 0.170 0.000 0.936 5 M CB 1.413 34.156 32.600 0.240 0.000 1.639 5 M HN 0.788 nan 8.290 nan 0.000 0.433 6 R N 3.686 124.216 120.500 0.049 0.000 2.673 6 R HA 0.466 4.806 4.340 -0.000 0.000 0.281 6 R C -2.091 173.981 176.300 -0.379 0.000 0.991 6 R CA -0.592 55.401 56.100 -0.178 0.000 0.896 6 R CB 1.594 31.674 30.300 -0.368 0.000 1.201 6 R HN 0.750 nan 8.270 nan 0.000 0.457 7 Y N 1.202 121.199 120.300 -0.505 0.000 2.393 7 Y HA 0.523 5.073 4.550 -0.000 0.000 0.341 7 Y C -0.342 174.921 175.900 -1.060 0.000 0.988 7 Y CA -0.580 57.109 58.100 -0.685 0.000 1.078 7 Y CB 1.707 39.740 38.460 -0.712 0.000 1.203 7 Y HN 0.379 nan 8.280 nan 0.000 0.453 8 F N 3.331 122.909 119.950 -0.621 0.000 2.520 8 F HA 0.619 5.146 4.527 -0.000 0.000 0.322 8 F C -1.104 174.194 175.800 -0.837 0.000 1.103 8 F CA -1.081 56.618 58.000 -0.502 0.000 0.926 8 F CB 1.252 40.112 39.000 -0.234 0.000 1.154 8 F HN 0.208 nan 8.300 nan 0.000 0.453 9 F N 0.460 120.419 119.950 0.014 0.000 2.547 9 F HA 0.613 5.140 4.527 -0.000 0.000 0.316 9 F C -0.220 175.446 175.800 -0.223 0.000 1.121 9 F CA -0.848 57.017 58.000 -0.225 0.000 0.911 9 F CB 2.393 41.304 39.000 -0.150 0.000 1.179 9 F HN 0.209 nan 8.300 nan 0.000 0.443 10 T N 1.436 115.879 114.554 -0.186 0.000 2.841 10 T HA 0.493 4.843 4.350 -0.000 0.000 0.285 10 T C -0.998 173.663 174.700 -0.065 0.000 0.991 10 T CA -0.767 61.275 62.100 -0.096 0.000 0.966 10 T CB 1.662 70.478 68.868 -0.086 0.000 0.962 10 T HN 0.516 nan 8.240 nan 0.000 0.438 11 S N 2.461 118.204 115.700 0.070 0.000 2.561 11 S HA 0.699 5.169 4.470 -0.000 0.000 0.303 11 S C -0.942 173.753 174.600 0.159 0.000 1.110 11 S CA -0.538 57.789 58.200 0.212 0.000 1.034 11 S CB 0.655 64.070 63.200 0.358 0.000 1.010 11 S HN 0.490 nan 8.310 nan 0.000 0.482 12 V N 4.726 124.722 119.914 0.137 0.000 2.407 12 V HA 0.488 4.608 4.120 -0.000 0.000 0.291 12 V C 0.305 176.463 176.094 0.108 0.000 1.018 12 V CA -0.964 61.395 62.300 0.099 0.000 0.842 12 V CB 1.453 33.303 31.823 0.046 0.000 0.996 12 V HN 0.974 nan 8.190 nan 0.000 0.426 13 S N 4.988 120.762 115.700 0.124 0.000 2.562 13 S HA 0.433 4.903 4.470 -0.000 0.000 0.281 13 S C 0.097 174.745 174.600 0.080 0.000 1.333 13 S CA -0.450 57.821 58.200 0.119 0.000 1.052 13 S CB 0.498 63.794 63.200 0.160 0.000 0.884 13 S HN 0.734 nan 8.310 nan 0.000 0.506 14 R N 1.808 122.349 120.500 0.068 0.000 2.629 14 R HA 0.289 4.629 4.340 -0.000 0.000 0.277 14 R C -3.001 173.325 176.300 0.043 0.000 1.637 14 R CA -1.668 54.459 56.100 0.045 0.000 1.663 14 R CB 0.879 31.202 30.300 0.037 0.000 1.228 14 R HN 0.475 nan 8.270 nan 0.000 0.632 15 P HA -0.041 nan 4.420 nan 0.000 0.258 15 P C 0.912 178.230 177.300 0.030 0.000 1.187 15 P CA 1.246 64.372 63.100 0.043 0.000 0.767 15 P CB 0.725 32.456 31.700 0.051 0.000 0.770 16 G N 3.780 112.596 108.800 0.027 0.000 2.253 16 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.251 16 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.251 16 G C 0.668 175.578 174.900 0.017 0.000 0.998 16 G CA -0.260 44.852 45.100 0.020 0.000 0.621 16 G HN 0.543 nan 8.290 nan 0.000 0.524 17 R N 0.696 121.207 120.500 0.019 0.000 2.935 17 R HA 0.512 4.852 4.340 -0.000 0.000 0.354 17 R C 1.258 177.570 176.300 0.020 0.000 1.206 17 R CA 0.588 56.698 56.100 0.016 0.000 1.082 17 R CB 0.226 30.534 30.300 0.013 0.000 1.431 17 R HN 1.407 nan 8.270 nan 0.000 0.582 18 G N 1.119 109.932 108.800 0.022 0.000 2.584 18 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.229 18 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.229 18 G C -0.698 174.223 174.900 0.035 0.000 1.320 18 G CA -0.734 44.382 45.100 0.026 0.000 0.891 18 G HN 0.329 nan 8.290 nan 0.000 0.573 19 E N 1.841 122.065 120.200 0.039 0.000 2.392 19 E HA 0.522 4.872 4.350 -0.000 0.000 0.259 19 E C -1.918 174.722 176.600 0.066 0.000 1.108 19 E CA -0.813 55.618 56.400 0.051 0.000 0.916 19 E CB 0.175 29.908 29.700 0.055 0.000 0.989 19 E HN 0.474 nan 8.360 nan 0.000 0.432 20 P HA 0.106 nan 4.420 nan 0.000 0.272 20 P C -0.744 176.634 177.300 0.130 0.000 1.240 20 P CA -0.275 62.889 63.100 0.107 0.000 0.791 20 P CB 0.553 32.331 31.700 0.131 0.000 0.978 21 R N 1.103 121.682 120.500 0.132 0.000 2.404 21 R HA 0.547 4.887 4.340 -0.000 0.000 0.291 21 R C -1.315 175.136 176.300 0.252 0.000 1.025 21 R CA -0.473 55.712 56.100 0.141 0.000 0.991 21 R CB 0.273 30.613 30.300 0.067 0.000 1.053 21 R HN 0.364 nan 8.270 nan 0.000 0.479 22 F N 4.971 124.964 119.950 0.072 0.000 2.529 22 F HA 0.536 5.063 4.527 -0.000 0.000 0.320 22 F C -1.169 174.701 175.800 0.116 0.000 1.118 22 F CA -0.835 57.242 58.000 0.127 0.000 0.915 22 F CB 1.224 40.368 39.000 0.239 0.000 1.161 22 F HN 0.316 nan 8.300 nan 0.000 0.445 23 I N 5.259 125.548 120.570 -0.470 0.000 2.478 23 I HA 0.610 4.780 4.170 -0.000 0.000 0.287 23 I C -0.958 174.854 176.117 -0.509 0.000 1.042 23 I CA -0.835 60.256 61.300 -0.348 0.000 1.067 23 I CB 1.854 39.728 38.000 -0.210 0.000 1.233 23 I HN 0.726 nan 8.210 nan 0.000 0.431 24 A N 6.662 129.317 122.820 -0.275 0.000 2.318 24 A HA 0.870 5.190 4.320 -0.000 0.000 0.317 24 A C -0.890 176.569 177.584 -0.207 0.000 1.159 24 A CA -0.482 51.389 52.037 -0.276 0.000 0.799 24 A CB 1.406 20.436 19.000 0.051 0.000 1.194 24 A HN 0.419 nan 8.150 nan 0.000 0.479 25 V N 1.015 120.766 119.914 -0.273 0.000 2.864 25 V HA 0.878 4.998 4.120 -0.000 0.000 0.314 25 V C 0.538 176.497 176.094 -0.225 0.000 1.073 25 V CA -0.216 61.965 62.300 -0.198 0.000 0.956 25 V CB 2.300 34.084 31.823 -0.064 0.000 1.023 25 V HN 1.253 nan 8.190 nan 0.000 0.435 26 G N 1.350 109.867 108.800 -0.472 0.000 2.643 26 G HA2 0.696 4.656 3.960 -0.000 0.000 0.305 26 G HA3 0.696 4.656 3.960 -0.000 0.000 0.305 26 G C -1.996 172.579 174.900 -0.540 0.000 1.387 26 G CA -0.279 44.333 45.100 -0.813 0.000 0.982 26 G HN 0.403 nan 8.290 nan 0.000 0.501 27 Y N 0.301 120.607 120.300 0.010 0.000 2.602 27 Y HA 0.679 5.229 4.550 -0.000 0.000 0.342 27 Y C -0.140 176.011 175.900 0.418 0.000 1.029 27 Y CA -0.940 57.366 58.100 0.342 0.000 1.080 27 Y CB 3.012 41.624 38.460 0.253 0.000 1.284 27 Y HN 0.383 nan 8.280 nan 0.000 0.485 28 V N 2.798 123.024 119.914 0.521 0.000 2.524 28 V HA 0.308 4.428 4.120 -0.000 0.000 0.297 28 V C -0.626 175.652 176.094 0.306 0.000 1.035 28 V CA -0.951 61.512 62.300 0.271 0.000 0.867 28 V CB 1.003 32.869 31.823 0.071 0.000 1.004 28 V HN 0.966 nan 8.190 nan 0.000 0.426 29 D N 3.019 123.558 120.400 0.231 0.000 3.307 29 D HA -0.210 4.430 4.640 -0.000 0.000 0.197 29 D C 0.437 176.889 176.300 0.253 0.000 1.363 29 D CA 1.513 55.629 54.000 0.193 0.000 1.100 29 D CB -0.188 40.750 40.800 0.231 0.000 0.616 29 D HN 0.690 nan 8.370 nan 0.000 0.719 30 D N 0.456 121.017 120.400 0.269 0.000 2.352 30 D HA 0.117 4.757 4.640 -0.000 0.000 0.236 30 D C -0.198 176.472 176.300 0.616 0.000 1.148 30 D CA 0.587 54.801 54.000 0.357 0.000 0.844 30 D CB -0.107 40.823 40.800 0.216 0.000 0.933 30 D HN 0.046 nan 8.370 nan 0.000 0.507 31 T N 0.912 115.824 114.554 0.597 0.000 2.809 31 T HA 0.152 4.502 4.350 -0.000 0.000 0.296 31 T C 0.046 174.952 174.700 0.343 0.000 1.015 31 T CA -0.595 61.790 62.100 0.474 0.000 0.954 31 T CB 2.248 71.382 68.868 0.442 0.000 0.950 31 T HN 0.001 nan 8.240 nan 0.000 0.450 32 Q N 2.532 122.306 119.800 -0.043 0.000 2.364 32 Q HA 0.245 4.585 4.340 -0.000 0.000 0.267 32 Q C -0.105 175.801 176.000 -0.156 0.000 0.999 32 Q CA 0.147 55.617 55.803 -0.554 0.000 0.886 32 Q CB 0.325 28.608 28.738 -0.759 0.000 1.243 32 Q HN 0.821 nan 8.270 nan 0.000 0.415 33 F N 1.961 121.693 119.950 -0.364 0.000 2.856 33 F HA 0.304 4.831 4.527 -0.000 0.000 0.338 33 F C -0.613 175.002 175.800 -0.307 0.000 1.005 33 F CA -0.203 57.547 58.000 -0.418 0.000 1.155 33 F CB 0.313 38.972 39.000 -0.569 0.000 1.010 33 F HN 0.232 nan 8.300 nan 0.000 0.587 34 V N 0.581 119.998 119.914 -0.828 0.000 3.159 34 V HA 0.976 5.096 4.120 -0.000 0.000 0.308 34 V C -1.260 174.642 176.094 -0.320 0.000 1.190 34 V CA -1.107 60.938 62.300 -0.426 0.000 1.037 34 V CB 1.975 33.588 31.823 -0.350 0.000 1.060 34 V HN 0.622 nan 8.190 nan 0.000 0.437 35 R N 1.132 121.566 120.500 -0.110 0.000 2.687 35 R HA 0.793 5.133 4.340 -0.000 0.000 0.265 35 R C -1.887 174.469 176.300 0.094 0.000 1.048 35 R CA -0.549 55.513 56.100 -0.065 0.000 0.884 35 R CB 0.843 31.061 30.300 -0.137 0.000 1.258 35 R HN 1.183 nan 8.270 nan 0.000 0.469 36 F N 1.069 120.982 119.950 -0.061 0.000 2.581 36 F HA 0.638 5.164 4.527 -0.000 0.000 0.311 36 F C -1.644 174.151 175.800 -0.008 0.000 1.113 36 F CA -0.684 57.318 58.000 0.004 0.000 0.935 36 F CB 2.459 41.511 39.000 0.087 0.000 1.232 36 F HN 0.702 nan 8.300 nan 0.000 0.445 37 D N 2.564 122.436 120.400 -0.880 0.000 2.620 37 D HA 0.212 4.852 4.640 -0.000 0.000 0.252 37 D C 0.557 176.340 176.300 -0.863 0.000 1.207 37 D CA 0.071 53.689 54.000 -0.637 0.000 0.884 37 D CB 2.151 42.751 40.800 -0.332 0.000 1.262 37 D HN 0.536 nan 8.370 nan 0.000 0.552 38 S N 2.639 118.033 115.700 -0.509 0.000 2.383 38 S HA -0.211 4.259 4.470 -0.000 0.000 0.229 38 S C 1.040 175.554 174.600 -0.144 0.000 1.030 38 S CA 1.154 59.230 58.200 -0.207 0.000 1.002 38 S CB -0.076 63.193 63.200 0.114 0.000 0.829 38 S HN 0.429 nan 8.310 nan 0.000 0.467 39 D N 2.330 122.650 120.400 -0.133 0.000 2.317 39 D HA 0.390 5.030 4.640 -0.000 0.000 0.211 39 D C 0.853 177.092 176.300 -0.102 0.000 0.966 39 D CA 0.834 54.782 54.000 -0.086 0.000 0.876 39 D CB -0.242 40.520 40.800 -0.063 0.000 0.927 39 D HN 0.649 nan 8.370 nan 0.000 0.519 40 A N 0.348 123.073 122.820 -0.159 0.000 2.386 40 A HA 0.524 4.844 4.320 -0.000 0.000 0.248 40 A C 1.495 179.023 177.584 -0.094 0.000 1.082 40 A CA 0.228 52.187 52.037 -0.130 0.000 0.789 40 A CB 0.579 19.481 19.000 -0.164 0.000 1.025 40 A HN 0.152 nan 8.150 nan 0.000 0.490 41 A N 1.248 124.030 122.820 -0.063 0.000 2.121 41 A HA 0.023 4.343 4.320 -0.000 0.000 0.218 41 A C 2.330 179.902 177.584 -0.021 0.000 1.154 41 A CA 1.895 53.911 52.037 -0.035 0.000 0.679 41 A CB -0.713 18.268 19.000 -0.030 0.000 0.795 41 A HN 1.218 nan 8.150 nan 0.000 0.458 42 S N -1.245 114.436 115.700 -0.032 0.000 2.343 42 S HA -0.189 4.281 4.470 -0.000 0.000 0.219 42 S C 0.969 175.601 174.600 0.052 0.000 1.033 42 S CA 1.666 59.863 58.200 -0.005 0.000 1.014 42 S CB -0.242 62.945 63.200 -0.021 0.000 0.915 42 S HN 0.561 nan 8.310 nan 0.000 0.435 43 Q N 0.358 120.210 119.800 0.086 0.000 2.493 43 Q HA -0.105 4.235 4.340 -0.000 0.000 0.278 43 Q C -0.622 175.593 176.000 0.357 0.000 1.216 43 Q CA 0.908 56.866 55.803 0.258 0.000 0.875 43 Q CB -1.734 27.108 28.738 0.175 0.000 1.262 43 Q HN 0.721 nan 8.270 nan 0.000 0.468 44 R N -0.998 119.714 120.500 0.353 0.000 2.764 44 R HA 0.533 4.873 4.340 -0.000 0.000 0.270 44 R C 0.067 176.592 176.300 0.375 0.000 1.014 44 R CA -1.171 55.105 56.100 0.292 0.000 0.904 44 R CB 0.767 31.150 30.300 0.139 0.000 1.236 44 R HN 0.013 nan 8.270 nan 0.000 0.466 45 M N 2.135 121.918 119.600 0.305 0.000 2.219 45 M HA 0.131 4.611 4.480 -0.000 0.000 0.353 45 M C -0.245 176.198 176.300 0.238 0.000 1.304 45 M CA 0.990 56.488 55.300 0.331 0.000 1.115 45 M CB 0.404 33.218 32.600 0.355 0.000 1.664 45 M HN 0.476 nan 8.290 nan 0.000 0.459 46 E N 5.057 125.340 120.200 0.138 0.000 2.227 46 E HA 0.484 4.834 4.350 -0.000 0.000 0.268 46 E C -2.337 174.248 176.600 -0.024 0.000 0.907 46 E CA -1.905 54.452 56.400 -0.071 0.000 0.786 46 E CB 1.738 31.381 29.700 -0.094 0.000 1.191 46 E HN 0.371 nan 8.360 nan 0.000 0.411 47 P HA 0.185 nan 4.420 nan 0.000 0.276 47 P C -0.247 176.986 177.300 -0.112 0.000 1.230 47 P CA -0.290 62.801 63.100 -0.014 0.000 0.776 47 P CB 1.156 32.805 31.700 -0.085 0.000 0.888 48 R N 1.398 121.811 120.500 -0.146 0.000 2.549 48 R HA 0.552 4.891 4.340 -0.000 0.000 0.361 48 R C -0.483 175.690 176.300 -0.211 0.000 0.969 48 R CA -0.262 55.730 56.100 -0.181 0.000 1.158 48 R CB 0.288 30.461 30.300 -0.212 0.000 1.456 48 R HN 0.597 nan 8.270 nan 0.000 0.540 49 A N -0.488 122.157 122.820 -0.291 0.000 2.549 49 A HA 0.608 4.928 4.320 -0.000 0.000 0.297 49 A C -2.404 174.910 177.584 -0.450 0.000 1.061 49 A CA -1.401 50.401 52.037 -0.392 0.000 0.690 49 A CB 1.365 20.014 19.000 -0.585 0.000 1.287 49 A HN -0.054 nan 8.150 nan 0.000 0.402 50 P HA -0.155 nan 4.420 nan 0.000 0.209 50 P C 0.792 178.025 177.300 -0.112 0.000 1.167 50 P CA 1.684 64.711 63.100 -0.122 0.000 0.941 50 P CB -0.394 31.317 31.700 0.020 0.000 0.787 51 W N -0.510 120.809 121.300 0.032 0.000 2.131 51 W HA 0.108 4.768 4.660 -0.000 0.000 0.357 51 W C 1.071 177.625 176.519 0.057 0.000 1.312 51 W CA -0.506 56.862 57.345 0.038 0.000 1.334 51 W CB -0.596 28.874 29.460 0.016 0.000 1.238 51 W HN 0.189 nan 8.180 nan 0.000 0.626 52 I N -0.658 120.050 120.570 0.229 0.000 3.386 52 I HA -0.324 3.846 4.170 -0.000 0.000 0.198 52 I C 1.747 177.990 176.117 0.211 0.000 0.436 52 I CA 1.850 63.180 61.300 0.050 0.000 0.966 52 I CB -1.333 36.430 38.000 -0.394 0.000 3.499 52 I HN 0.699 nan 8.210 nan 0.000 0.600 53 E N 1.003 121.319 120.200 0.194 0.000 2.418 53 E HA -0.166 4.184 4.350 -0.000 0.000 0.197 53 E C 1.636 178.395 176.600 0.265 0.000 1.026 53 E CA 1.234 57.797 56.400 0.272 0.000 0.862 53 E CB -0.091 29.669 29.700 0.100 0.000 0.799 53 E HN 0.776 nan 8.360 nan 0.000 0.518 54 Q N 0.827 120.751 119.800 0.206 0.000 2.435 54 Q HA 0.009 4.349 4.340 -0.000 0.000 0.207 54 Q C 0.207 176.306 176.000 0.165 0.000 0.956 54 Q CA 0.376 56.282 55.803 0.171 0.000 0.917 54 Q CB 0.170 28.997 28.738 0.147 0.000 0.997 54 Q HN -0.004 nan 8.270 nan 0.000 0.497 55 E N 1.847 122.131 120.200 0.140 0.000 2.384 55 E HA 0.168 4.518 4.350 -0.000 0.000 0.266 55 E C 0.246 176.971 176.600 0.209 0.000 1.012 55 E CA 0.446 56.841 56.400 -0.007 0.000 0.901 55 E CB 0.925 30.256 29.700 -0.616 0.000 0.967 55 E HN 0.384 nan 8.360 nan 0.000 0.435 56 G N 2.848 111.762 108.800 0.191 0.000 2.653 56 G HA2 0.131 4.091 3.960 -0.000 0.000 0.265 56 G HA3 0.131 4.091 3.960 -0.000 0.000 0.265 56 G C -1.626 173.520 174.900 0.410 0.000 1.237 56 G CA -0.845 44.419 45.100 0.274 0.000 0.946 56 G HN 0.311 nan 8.290 nan 0.000 0.522 57 P HA 0.004 nan 4.420 nan 0.000 0.221 57 P C 1.394 178.880 177.300 0.310 0.000 1.150 57 P CA 0.925 64.266 63.100 0.401 0.000 0.800 57 P CB 0.286 32.132 31.700 0.243 0.000 0.787 58 E N -1.081 119.258 120.200 0.232 0.000 2.058 58 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 58 E C 1.958 178.659 176.600 0.169 0.000 0.997 58 E CA 1.021 57.528 56.400 0.177 0.000 0.801 58 E CB -0.556 29.239 29.700 0.159 0.000 0.746 58 E HN 0.216 nan 8.360 nan 0.000 0.450 59 Y N -0.676 119.646 120.300 0.037 0.000 2.145 59 Y HA -0.247 4.303 4.550 -0.000 0.000 0.286 59 Y C 1.683 177.487 175.900 -0.159 0.000 1.145 59 Y CA 1.985 60.025 58.100 -0.100 0.000 1.148 59 Y CB -0.463 37.873 38.460 -0.206 0.000 0.981 59 Y HN 0.133 nan 8.280 nan 0.000 0.507 60 W N 1.049 122.495 121.300 0.243 0.000 2.355 60 W HA -0.197 4.463 4.660 -0.000 0.000 0.309 60 W C 2.195 178.709 176.519 -0.008 0.000 1.206 60 W CA 1.190 58.601 57.345 0.111 0.000 1.284 60 W CB -0.477 29.082 29.460 0.165 0.000 1.145 60 W HN 0.083 nan 8.180 nan 0.000 0.502 61 D N -0.490 120.043 120.400 0.222 0.000 2.104 61 D HA -0.154 4.486 4.640 -0.000 0.000 0.194 61 D C 2.370 178.681 176.300 0.019 0.000 0.994 61 D CA 1.908 55.976 54.000 0.114 0.000 0.830 61 D CB -1.190 39.671 40.800 0.102 0.000 0.959 61 D HN 0.224 nan 8.370 nan 0.000 0.452 62 G N 0.880 109.654 108.800 -0.043 0.000 2.418 62 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.217 62 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.217 62 G C 1.544 176.332 174.900 -0.185 0.000 1.158 62 G CA 0.538 45.572 45.100 -0.110 0.000 0.771 62 G HN 0.153 nan 8.290 nan 0.000 0.545 63 E N 0.470 120.486 120.200 -0.307 0.000 2.028 63 E HA -0.085 4.265 4.350 -0.000 0.000 0.191 63 E C 2.794 179.298 176.600 -0.161 0.000 0.988 63 E CA 1.307 57.521 56.400 -0.310 0.000 0.799 63 E CB -1.064 28.365 29.700 -0.451 0.000 0.755 63 E HN 0.273 nan 8.360 nan 0.000 0.447 64 T N 1.442 115.960 114.554 -0.060 0.000 2.624 64 T HA -0.236 4.114 4.350 -0.000 0.000 0.268 64 T C 2.010 176.641 174.700 -0.115 0.000 1.041 64 T CA 1.992 64.061 62.100 -0.051 0.000 1.159 64 T CB -0.206 68.694 68.868 0.052 0.000 0.863 64 T HN 0.128 nan 8.240 nan 0.000 0.434 65 R N 0.720 121.176 120.500 -0.074 0.000 2.083 65 R HA -0.061 4.279 4.340 -0.000 0.000 0.237 65 R C 2.472 178.722 176.300 -0.084 0.000 1.137 65 R CA 1.551 57.611 56.100 -0.067 0.000 0.951 65 R CB -0.052 30.224 30.300 -0.039 0.000 0.851 65 R HN 0.325 nan 8.270 nan 0.000 0.434 66 K N -0.426 119.920 120.400 -0.091 0.000 2.057 66 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 66 K C 1.975 178.566 176.600 -0.016 0.000 1.049 66 K CA 1.340 57.602 56.287 -0.042 0.000 0.931 66 K CB -0.254 32.205 32.500 -0.068 0.000 0.714 66 K HN 0.086 nan 8.250 nan 0.000 0.440 67 V N 1.876 121.684 119.914 -0.177 0.000 2.490 67 V HA -0.233 3.887 4.120 -0.000 0.000 0.250 67 V C 1.830 177.790 176.094 -0.224 0.000 1.061 67 V CA 1.738 63.907 62.300 -0.219 0.000 1.064 67 V CB -0.209 31.440 31.823 -0.290 0.000 0.670 67 V HN 0.257 nan 8.190 nan 0.000 0.461 68 K N -0.289 119.938 120.400 -0.288 0.000 2.155 68 K HA -0.005 4.315 4.320 -0.000 0.000 0.203 68 K C 2.249 178.763 176.600 -0.143 0.000 1.052 68 K CA 1.160 57.305 56.287 -0.236 0.000 0.948 68 K CB -0.317 32.083 32.500 -0.167 0.000 0.728 68 K HN 0.556 nan 8.250 nan 0.000 0.448 69 A N 1.378 124.151 122.820 -0.078 0.000 1.883 69 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 69 A C 1.813 179.337 177.584 -0.100 0.000 1.186 69 A CA 1.361 53.354 52.037 -0.073 0.000 0.624 69 A CB -0.839 18.132 19.000 -0.048 0.000 0.822 69 A HN 0.339 nan 8.150 nan 0.000 0.444 70 H N 0.267 119.218 119.070 -0.198 0.000 2.352 70 H HA -0.133 4.423 4.556 -0.000 0.000 0.299 70 H C 2.728 177.837 175.328 -0.366 0.000 1.097 70 H CA 1.831 57.770 56.048 -0.183 0.000 1.311 70 H CB -0.044 29.676 29.762 -0.069 0.000 1.377 70 H HN 0.727 nan 8.280 nan 0.000 0.504 71 S N 0.516 115.808 115.700 -0.681 0.000 2.368 71 S HA -0.153 4.317 4.470 -0.000 0.000 0.224 71 S C 2.087 176.452 174.600 -0.393 0.000 1.029 71 S CA 0.737 58.263 58.200 -1.124 0.000 0.988 71 S CB -0.094 62.611 63.200 -0.824 0.000 0.838 71 S HN 0.238 nan 8.310 nan 0.000 0.462 72 Q N 1.612 121.272 119.800 -0.233 0.000 2.020 72 Q HA -0.077 4.263 4.340 -0.000 0.000 0.202 72 Q C 2.345 178.276 176.000 -0.115 0.000 0.982 72 Q CA 2.298 58.025 55.803 -0.127 0.000 0.838 72 Q CB -1.428 27.248 28.738 -0.103 0.000 0.899 72 Q HN 0.673 nan 8.270 nan 0.000 0.423 73 T N 0.037 114.499 114.554 -0.155 0.000 2.665 73 T HA -0.192 4.158 4.350 -0.000 0.000 0.268 73 T C 1.556 176.160 174.700 -0.161 0.000 1.035 73 T CA 1.968 63.959 62.100 -0.183 0.000 1.151 73 T CB -0.406 68.294 68.868 -0.279 0.000 0.862 73 T HN 0.492 nan 8.240 nan 0.000 0.438 74 H N 0.156 119.183 119.070 -0.073 0.000 2.423 74 H HA 0.127 4.683 4.556 -0.000 0.000 0.297 74 H C 2.482 177.831 175.328 0.034 0.000 1.075 74 H CA 1.144 57.218 56.048 0.043 0.000 1.342 74 H CB -0.053 29.777 29.762 0.113 0.000 1.395 74 H HN 0.169 nan 8.280 nan 0.000 0.530 75 R N 0.539 121.087 120.500 0.081 0.000 2.091 75 R HA -0.150 4.190 4.340 -0.000 0.000 0.238 75 R C 1.777 178.095 176.300 0.030 0.000 1.136 75 R CA 1.575 57.708 56.100 0.055 0.000 0.959 75 R CB -0.278 30.029 30.300 0.011 0.000 0.856 75 R HN 0.180 nan 8.270 nan 0.000 0.437 76 V N 1.234 121.143 119.914 -0.007 0.000 2.255 76 V HA -0.227 3.893 4.120 -0.000 0.000 0.243 76 V C 1.746 177.814 176.094 -0.043 0.000 1.038 76 V CA 2.049 64.327 62.300 -0.037 0.000 1.008 76 V CB -0.585 31.202 31.823 -0.061 0.000 0.645 76 V HN 0.353 nan 8.190 nan 0.000 0.449 77 D N 0.249 120.634 120.400 -0.026 0.000 2.191 77 D HA -0.239 4.401 4.640 -0.000 0.000 0.190 77 D C 2.077 178.359 176.300 -0.030 0.000 1.007 77 D CA 1.619 55.608 54.000 -0.018 0.000 0.865 77 D CB -0.445 40.419 40.800 0.106 0.000 0.929 77 D HN 0.336 nan 8.370 nan 0.000 0.447 78 L N 0.228 121.487 121.223 0.061 0.000 2.013 78 L HA -0.159 4.181 4.340 -0.000 0.000 0.212 78 L C 2.633 179.490 176.870 -0.022 0.000 1.073 78 L CA 1.667 56.555 54.840 0.080 0.000 0.753 78 L CB -0.780 41.367 42.059 0.146 0.000 0.890 78 L HN 0.131 nan 8.230 nan 0.000 0.432 79 G N -1.643 107.130 108.800 -0.045 0.000 2.422 79 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.218 79 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.218 79 G C 1.690 176.482 174.900 -0.179 0.000 1.146 79 G CA 1.309 46.359 45.100 -0.082 0.000 0.769 79 G HN 0.380 nan 8.290 nan 0.000 0.547 80 T N 0.005 114.399 114.554 -0.267 0.000 2.896 80 T HA 0.069 4.419 4.350 -0.000 0.000 0.263 80 T C 2.494 176.741 174.700 -0.754 0.000 1.050 80 T CA 0.912 62.708 62.100 -0.507 0.000 1.140 80 T CB -0.187 68.367 68.868 -0.524 0.000 0.877 80 T HN 0.179 nan 8.240 nan 0.000 0.457 81 L N 0.692 121.582 121.223 -0.556 0.000 2.017 81 L HA 0.007 4.347 4.340 -0.000 0.000 0.208 81 L C 3.184 179.877 176.870 -0.294 0.000 1.073 81 L CA 1.308 55.823 54.840 -0.541 0.000 0.745 81 L CB -0.604 40.929 42.059 -0.876 0.000 0.894 81 L HN 0.163 nan 8.230 nan 0.000 0.432 82 R N 0.719 121.088 120.500 -0.218 0.000 2.113 82 R HA -0.187 4.153 4.340 -0.000 0.000 0.244 82 R C 2.066 178.324 176.300 -0.070 0.000 1.142 82 R CA 2.030 58.068 56.100 -0.104 0.000 0.953 82 R CB -1.016 29.233 30.300 -0.086 0.000 0.860 82 R HN 0.446 nan 8.270 nan 0.000 0.438 83 G N -0.365 108.339 108.800 -0.160 0.000 2.433 83 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.216 83 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.216 83 G C 1.249 176.112 174.900 -0.063 0.000 1.186 83 G CA 0.822 45.841 45.100 -0.134 0.000 0.779 83 G HN 0.315 nan 8.290 nan 0.000 0.543 84 Y N 0.259 120.461 120.300 -0.162 0.000 2.069 84 Y HA -0.163 4.386 4.550 -0.000 0.000 0.278 84 Y C 2.490 178.235 175.900 -0.258 0.000 1.175 84 Y CA 0.853 58.791 58.100 -0.270 0.000 1.134 84 Y CB -1.120 37.066 38.460 -0.458 0.000 0.965 84 Y HN 0.303 nan 8.280 nan 0.000 0.498 85 Y N -0.020 120.356 120.300 0.127 0.000 2.529 85 Y HA 0.027 4.577 4.550 -0.000 0.000 0.290 85 Y C 1.177 177.116 175.900 0.065 0.000 1.177 85 Y CA 0.397 58.556 58.100 0.099 0.000 1.305 85 Y CB -0.823 37.713 38.460 0.128 0.000 1.047 85 Y HN 0.272 nan 8.280 nan 0.000 0.522 86 N N 1.353 120.139 118.700 0.144 0.000 2.725 86 N HA -0.245 4.495 4.740 -0.000 0.000 0.251 86 N C -0.781 174.789 175.510 0.099 0.000 1.031 86 N CA -0.043 53.062 53.050 0.092 0.000 0.720 86 N CB -0.614 37.920 38.487 0.078 0.000 0.930 86 N HN 0.523 nan 8.380 nan 0.000 0.543 87 Q N 0.413 120.270 119.800 0.096 0.000 2.227 87 Q HA 0.332 4.672 4.340 -0.000 0.000 0.245 87 Q C 0.496 176.537 176.000 0.068 0.000 0.926 87 Q CA -0.450 55.405 55.803 0.087 0.000 0.895 87 Q CB 1.283 30.044 28.738 0.038 0.000 1.230 87 Q HN 0.445 nan 8.270 nan 0.000 0.450 88 S N 0.420 116.176 115.700 0.093 0.000 2.584 88 S HA 0.027 4.497 4.470 -0.000 0.000 0.270 88 S C 0.373 175.030 174.600 0.095 0.000 1.346 88 S CA -0.399 57.850 58.200 0.081 0.000 1.018 88 S CB 0.714 63.963 63.200 0.081 0.000 0.899 88 S HN 0.669 nan 8.310 nan 0.000 0.542 89 E N 0.647 120.890 120.200 0.071 0.000 2.489 89 E HA 0.127 4.477 4.350 -0.000 0.000 0.193 89 E C 1.859 178.510 176.600 0.085 0.000 1.057 89 E CA 0.419 56.864 56.400 0.074 0.000 0.866 89 E CB -0.140 29.587 29.700 0.046 0.000 0.916 89 E HN 0.794 nan 8.360 nan 0.000 0.500 90 A N 1.375 124.243 122.820 0.080 0.000 1.970 90 A HA 0.081 4.401 4.320 -0.000 0.000 0.216 90 A C 1.536 179.163 177.584 0.071 0.000 1.170 90 A CA 0.825 52.900 52.037 0.064 0.000 0.645 90 A CB -0.205 18.824 19.000 0.047 0.000 0.816 90 A HN 0.211 nan 8.150 nan 0.000 0.447 91 G N 0.695 109.564 108.800 0.115 0.000 2.353 91 G HA2 0.430 4.390 3.960 -0.000 0.000 0.284 91 G HA3 0.430 4.390 3.960 -0.000 0.000 0.284 91 G C 0.171 175.121 174.900 0.082 0.000 1.172 91 G CA 0.424 45.562 45.100 0.065 0.000 0.854 91 G HN 0.562 nan 8.290 nan 0.000 0.485 92 S N 1.890 117.558 115.700 -0.054 0.000 2.548 92 S HA 0.480 4.950 4.470 -0.000 0.000 0.277 92 S C -0.275 174.198 174.600 -0.212 0.000 1.315 92 S CA -0.504 57.688 58.200 -0.012 0.000 1.050 92 S CB 0.982 64.168 63.200 -0.023 0.000 0.918 92 S HN 0.679 nan 8.310 nan 0.000 0.497 93 H N 0.141 119.215 119.070 0.006 0.000 2.834 93 H HA 0.672 5.228 4.556 -0.000 0.000 0.369 93 H C -0.438 174.866 175.328 -0.040 0.000 1.174 93 H CA -0.645 55.361 56.048 -0.070 0.000 1.165 93 H CB 1.910 31.642 29.762 -0.049 0.000 1.820 93 H HN 0.704 nan 8.280 nan 0.000 0.558 94 T N 1.411 115.949 114.554 -0.027 0.000 2.824 94 T HA 0.509 4.859 4.350 -0.000 0.000 0.282 94 T C -0.796 173.944 174.700 0.067 0.000 0.993 94 T CA -0.701 61.404 62.100 0.010 0.000 0.967 94 T CB 1.148 69.984 68.868 -0.052 0.000 0.960 94 T HN 0.200 nan 8.240 nan 0.000 0.441 95 V N 3.532 123.536 119.914 0.149 0.000 2.540 95 V HA 0.511 4.630 4.120 -0.000 0.000 0.302 95 V C -0.477 175.625 176.094 0.013 0.000 1.035 95 V CA -0.730 61.656 62.300 0.144 0.000 0.873 95 V CB 1.883 33.866 31.823 0.267 0.000 0.992 95 V HN 0.831 nan 8.190 nan 0.000 0.428 96 Q N 3.449 123.191 119.800 -0.096 0.000 2.375 96 Q HA 0.679 5.019 4.340 -0.000 0.000 0.271 96 Q C -0.886 175.071 176.000 -0.072 0.000 1.074 96 Q CA -0.746 55.036 55.803 -0.035 0.000 0.808 96 Q CB 3.293 32.052 28.738 0.034 0.000 1.327 96 Q HN 0.634 nan 8.270 nan 0.000 0.441 97 R N 2.368 122.951 120.500 0.137 0.000 2.673 97 R HA 0.598 4.938 4.340 -0.000 0.000 0.281 97 R C -1.780 174.700 176.300 0.300 0.000 0.991 97 R CA -0.625 55.629 56.100 0.258 0.000 0.896 97 R CB 1.765 32.328 30.300 0.439 0.000 1.201 97 R HN 0.583 nan 8.270 nan 0.000 0.457 98 M N 5.095 124.802 119.600 0.178 0.000 2.271 98 M HA 0.332 4.812 4.480 -0.000 0.000 0.285 98 M C -2.131 174.225 176.300 0.093 0.000 1.059 98 M CA -0.627 54.645 55.300 -0.046 0.000 0.940 98 M CB 1.687 34.226 32.600 -0.101 0.000 1.636 98 M HN 0.690 nan 8.290 nan 0.000 0.460 99 Y N 1.834 122.207 120.300 0.122 0.000 2.597 99 Y HA 0.955 5.505 4.550 -0.000 0.000 0.340 99 Y C -0.391 175.703 175.900 0.324 0.000 1.097 99 Y CA -0.500 57.775 58.100 0.291 0.000 1.037 99 Y CB 1.219 39.931 38.460 0.419 0.000 1.305 99 Y HN 0.945 nan 8.280 nan 0.000 0.463 100 G N -0.587 108.626 108.800 0.688 0.000 2.333 100 G HA2 0.462 4.422 3.960 -0.000 0.000 0.288 100 G HA3 0.462 4.422 3.960 -0.000 0.000 0.288 100 G C -1.553 173.665 174.900 0.530 0.000 1.286 100 G CA -0.398 45.036 45.100 0.557 0.000 0.865 100 G HN 1.555 nan 8.290 nan 0.000 0.506 101 c N -1.250 117.586 118.600 0.393 0.000 3.154 101 c HA 0.944 5.514 4.570 -0.000 0.000 0.312 101 c C -1.398 172.817 174.090 0.209 0.000 1.349 101 c CA -1.155 55.379 56.329 0.342 0.000 1.518 101 c CB 1.724 44.432 42.510 0.330 0.000 1.934 101 c HN 0.748 nan 8.230 nan 0.000 0.462 102 D N 0.371 120.813 120.400 0.070 0.000 2.619 102 D HA 0.724 5.364 4.640 -0.000 0.000 0.241 102 D C -0.479 175.766 176.300 -0.091 0.000 1.087 102 D CA -0.089 53.913 54.000 0.003 0.000 0.851 102 D CB 2.170 42.975 40.800 0.009 0.000 1.474 102 D HN 0.956 nan 8.370 nan 0.000 0.478 103 V N -1.395 118.515 119.914 -0.007 0.000 3.040 103 V HA 1.014 5.134 4.120 -0.000 0.000 0.312 103 V C 0.378 176.516 176.094 0.074 0.000 1.115 103 V CA -0.725 61.596 62.300 0.034 0.000 0.998 103 V CB 1.623 33.493 31.823 0.079 0.000 1.042 103 V HN 0.506 nan 8.190 nan 0.000 0.433 104 G N 0.627 109.495 108.800 0.113 0.000 2.583 104 G HA2 0.456 4.416 3.960 -0.000 0.000 0.280 104 G HA3 0.456 4.416 3.960 -0.000 0.000 0.280 104 G C 0.745 175.786 174.900 0.236 0.000 1.376 104 G CA 0.122 45.293 45.100 0.118 0.000 1.043 104 G HN 0.988 nan 8.290 nan 0.000 0.538 105 S N 0.593 116.398 115.700 0.174 0.000 2.383 105 S HA -0.163 4.307 4.470 -0.000 0.000 0.229 105 S C 1.893 176.615 174.600 0.203 0.000 1.030 105 S CA 1.900 60.224 58.200 0.205 0.000 1.002 105 S CB -0.286 62.970 63.200 0.093 0.000 0.829 105 S HN 0.775 nan 8.310 nan 0.000 0.467 106 D N -1.082 119.404 120.400 0.144 0.000 2.363 106 D HA -0.130 4.510 4.640 -0.000 0.000 0.220 106 D C -0.077 176.333 176.300 0.183 0.000 0.994 106 D CA 0.124 54.163 54.000 0.064 0.000 0.890 106 D CB -0.495 40.335 40.800 0.050 0.000 0.906 106 D HN 0.456 nan 8.370 nan 0.000 0.530 107 W N 0.462 121.788 121.300 0.043 0.000 3.105 107 W HA -0.214 4.446 4.660 -0.000 0.000 0.308 107 W C -0.212 176.330 176.519 0.039 0.000 1.182 107 W CA -0.652 56.714 57.345 0.034 0.000 0.612 107 W CB -2.528 26.925 29.460 -0.011 0.000 2.238 107 W HN 0.057 nan 8.180 nan 0.000 1.307 108 R N -0.020 120.627 120.500 0.245 0.000 2.573 108 R HA 0.521 4.861 4.340 -0.000 0.000 0.272 108 R C 0.330 176.741 176.300 0.186 0.000 1.009 108 R CA -1.142 55.072 56.100 0.190 0.000 1.059 108 R CB 0.733 31.119 30.300 0.144 0.000 1.112 108 R HN -0.132 nan 8.270 nan 0.000 0.517 109 F N 1.619 121.606 119.950 0.063 0.000 2.563 109 F HA -0.062 4.465 4.527 -0.000 0.000 0.363 109 F C 0.233 176.062 175.800 0.049 0.000 1.123 109 F CA 0.391 58.422 58.000 0.052 0.000 1.307 109 F CB 0.465 39.484 39.000 0.032 0.000 1.115 109 F HN 0.329 nan 8.300 nan 0.000 0.592 110 L N 3.243 123.930 121.223 -0.895 0.000 2.691 110 L HA 0.381 4.721 4.340 -0.000 0.000 0.185 110 L C -0.305 176.054 176.870 -0.852 0.000 1.081 110 L CA 0.290 54.774 54.840 -0.593 0.000 0.865 110 L CB -0.348 41.544 42.059 -0.277 0.000 1.370 110 L HN 0.617 nan 8.230 nan 0.000 0.488 111 R N -0.619 119.291 120.500 -0.982 0.000 2.795 111 R HA 0.691 5.031 4.340 -0.000 0.000 0.275 111 R C -0.796 175.266 176.300 -0.395 0.000 0.981 111 R CA -0.219 55.536 56.100 -0.575 0.000 0.917 111 R CB 1.826 31.934 30.300 -0.321 0.000 1.202 111 R HN 0.125 nan 8.270 nan 0.000 0.469 112 G N 1.183 109.922 108.800 -0.102 0.000 2.498 112 G HA2 0.660 4.620 3.960 -0.000 0.000 0.312 112 G HA3 0.660 4.620 3.960 -0.000 0.000 0.312 112 G C -1.783 173.058 174.900 -0.099 0.000 1.230 112 G CA -0.365 44.849 45.100 0.191 0.000 0.968 112 G HN 0.383 nan 8.290 nan 0.000 0.481 113 Y N -0.445 120.026 120.300 0.285 0.000 2.544 113 Y HA 0.583 5.133 4.550 -0.000 0.000 0.342 113 Y C -0.466 175.690 175.900 0.427 0.000 1.062 113 Y CA -0.920 57.352 58.100 0.287 0.000 1.023 113 Y CB 2.910 41.505 38.460 0.224 0.000 1.308 113 Y HN 0.669 nan 8.280 nan 0.000 0.457 114 H N 2.602 121.964 119.070 0.485 0.000 3.298 114 H HA 0.277 4.832 4.556 -0.000 0.000 0.328 114 H C -1.905 173.753 175.328 0.549 0.000 1.278 114 H CA -0.417 55.944 56.048 0.521 0.000 1.609 114 H CB 0.891 30.915 29.762 0.436 0.000 2.082 114 H HN 0.942 nan 8.280 nan 0.000 0.465 115 Q N 3.040 123.042 119.800 0.337 0.000 2.416 115 Q HA 0.442 4.782 4.340 -0.000 0.000 0.279 115 Q C -1.465 174.812 176.000 0.462 0.000 1.101 115 Q CA -1.136 54.935 55.803 0.446 0.000 0.830 115 Q CB 3.431 32.388 28.738 0.365 0.000 1.402 115 Q HN 0.484 nan 8.270 nan 0.000 0.445 116 Y N -0.450 120.089 120.300 0.398 0.000 2.513 116 Y HA 0.660 5.210 4.550 -0.000 0.000 0.340 116 Y C -1.698 174.439 175.900 0.395 0.000 1.055 116 Y CA -0.543 57.804 58.100 0.412 0.000 1.020 116 Y CB 2.072 40.847 38.460 0.525 0.000 1.301 116 Y HN 0.748 nan 8.280 nan 0.000 0.453 117 A N 3.800 126.783 122.820 0.273 0.000 2.515 117 A HA 0.668 4.988 4.320 -0.000 0.000 0.298 117 A C -2.659 175.084 177.584 0.265 0.000 1.059 117 A CA -0.583 51.646 52.037 0.320 0.000 0.698 117 A CB 1.271 20.397 19.000 0.210 0.000 1.289 117 A HN 0.666 nan 8.150 nan 0.000 0.404 118 Y N 1.237 121.640 120.300 0.171 0.000 2.350 118 Y HA 0.453 5.003 4.550 -0.000 0.000 0.338 118 Y C -0.097 175.852 175.900 0.081 0.000 0.961 118 Y CA -0.749 57.406 58.100 0.093 0.000 1.100 118 Y CB 1.293 39.788 38.460 0.058 0.000 1.179 118 Y HN 0.887 nan 8.280 nan 0.000 0.454 119 D N 4.336 124.501 120.400 -0.391 0.000 2.811 119 D HA -0.194 4.446 4.640 -0.000 0.000 0.231 119 D C 1.099 177.331 176.300 -0.113 0.000 1.157 119 D CA 1.955 55.761 54.000 -0.323 0.000 0.716 119 D CB -1.178 39.358 40.800 -0.440 0.000 1.077 119 D HN 1.296 nan 8.370 nan 0.000 0.428 120 G N -0.115 108.664 108.800 -0.035 0.000 2.143 120 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.249 120 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.249 120 G C 0.161 175.094 174.900 0.055 0.000 0.981 120 G CA 0.822 45.927 45.100 0.009 0.000 0.665 120 G HN 0.735 nan 8.290 nan 0.000 0.528 121 K N 0.227 120.687 120.400 0.100 0.000 2.316 121 K HA 0.594 4.913 4.320 -0.000 0.000 0.251 121 K C -1.074 175.666 176.600 0.233 0.000 0.934 121 K CA -1.070 55.304 56.287 0.144 0.000 0.802 121 K CB 1.919 34.499 32.500 0.134 0.000 1.171 121 K HN -0.113 nan 8.250 nan 0.000 0.426 122 D N 2.105 122.637 120.400 0.219 0.000 2.583 122 D HA -0.083 4.557 4.640 -0.000 0.000 0.232 122 D C -0.112 176.402 176.300 0.355 0.000 1.128 122 D CA 0.546 54.708 54.000 0.271 0.000 0.859 122 D CB 0.301 41.225 40.800 0.206 0.000 1.169 122 D HN 0.604 nan 8.370 nan 0.000 0.481 123 Y N 2.875 123.342 120.300 0.278 0.000 2.808 123 Y HA 0.391 4.941 4.550 -0.000 0.000 0.244 123 Y C 0.160 176.167 175.900 0.177 0.000 1.033 123 Y CA 0.046 58.306 58.100 0.266 0.000 1.415 123 Y CB 0.583 39.282 38.460 0.398 0.000 1.420 123 Y HN 0.424 nan 8.280 nan 0.000 0.484 124 I N 0.640 121.370 120.570 0.266 0.000 2.827 124 I HA 0.676 4.846 4.170 -0.000 0.000 0.298 124 I C -1.819 174.573 176.117 0.458 0.000 1.235 124 I CA -0.983 60.405 61.300 0.147 0.000 1.021 124 I CB 2.105 39.980 38.000 -0.208 0.000 1.259 124 I HN 0.223 nan 8.210 nan 0.000 0.427 125 A N 5.587 128.728 122.820 0.535 0.000 2.572 125 A HA 0.657 4.977 4.320 -0.000 0.000 0.295 125 A C -1.993 175.966 177.584 0.625 0.000 1.072 125 A CA -0.536 51.875 52.037 0.624 0.000 0.691 125 A CB 1.659 20.906 19.000 0.412 0.000 1.291 125 A HN 0.621 nan 8.150 nan 0.000 0.404 126 L N 1.745 123.244 121.223 0.461 0.000 2.313 126 L HA 0.348 4.688 4.340 -0.000 0.000 0.282 126 L C 0.550 177.394 176.870 -0.043 0.000 1.092 126 L CA 0.192 54.969 54.840 -0.105 0.000 0.831 126 L CB 0.027 41.968 42.059 -0.195 0.000 1.159 126 L HN 0.698 nan 8.230 nan 0.000 0.442 127 K N 3.028 123.347 120.400 -0.135 0.000 2.234 127 K HA -0.015 4.305 4.320 -0.000 0.000 0.251 127 K C 0.959 177.506 176.600 -0.087 0.000 1.011 127 K CA -0.297 55.950 56.287 -0.066 0.000 0.889 127 K CB 0.419 32.878 32.500 -0.069 0.000 1.011 127 K HN 0.601 nan 8.250 nan 0.000 0.505 128 E N 1.712 121.872 120.200 -0.066 0.000 2.160 128 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 128 E C 1.070 177.632 176.600 -0.063 0.000 0.991 128 E CA 1.690 58.039 56.400 -0.084 0.000 0.810 128 E CB -0.104 29.561 29.700 -0.058 0.000 0.742 128 E HN 0.586 nan 8.360 nan 0.000 0.466 129 D N -0.175 120.186 120.400 -0.064 0.000 2.363 129 D HA -0.143 4.497 4.640 -0.000 0.000 0.226 129 D C 0.650 176.903 176.300 -0.079 0.000 1.020 129 D CA -0.041 53.925 54.000 -0.056 0.000 0.892 129 D CB -0.161 40.605 40.800 -0.058 0.000 0.900 129 D HN -0.001 nan 8.370 nan 0.000 0.531 130 L N -0.255 120.899 121.223 -0.114 0.000 3.762 130 L HA -0.256 4.084 4.340 -0.000 0.000 0.460 130 L C 0.940 177.693 176.870 -0.195 0.000 1.255 130 L CA 0.760 55.512 54.840 -0.147 0.000 0.783 130 L CB -1.965 40.056 42.059 -0.064 0.000 1.600 130 L HN 0.502 nan 8.230 nan 0.000 0.862 131 R N -1.619 118.713 120.500 -0.280 0.000 2.707 131 R HA 0.052 4.392 4.340 -0.000 0.000 0.101 131 R C 0.639 176.756 176.300 -0.304 0.000 0.851 131 R CA 0.814 56.776 56.100 -0.230 0.000 2.367 131 R CB 0.458 30.687 30.300 -0.118 0.000 1.548 131 R HN 0.443 nan 8.270 nan 0.000 0.505 132 S N -0.996 114.504 115.700 -0.333 0.000 2.704 132 S HA 0.665 5.135 4.470 -0.000 0.000 0.305 132 S C -0.906 173.434 174.600 -0.433 0.000 1.107 132 S CA -0.783 57.265 58.200 -0.253 0.000 0.993 132 S CB 1.423 64.583 63.200 -0.067 0.000 1.110 132 S HN 0.229 nan 8.310 nan 0.000 0.534 133 W N -0.292 121.036 121.300 0.046 0.000 2.820 133 W HA 0.585 5.245 4.660 -0.000 0.000 0.350 133 W C -0.624 175.917 176.519 0.038 0.000 1.116 133 W CA -0.703 56.682 57.345 0.067 0.000 1.146 133 W CB 1.731 31.233 29.460 0.070 0.000 1.433 133 W HN 0.535 nan 8.180 nan 0.000 0.561 134 T N 2.214 116.971 114.554 0.337 0.000 2.842 134 T HA 0.555 4.905 4.350 -0.000 0.000 0.308 134 T C -0.351 174.425 174.700 0.127 0.000 1.041 134 T CA -0.483 61.728 62.100 0.185 0.000 0.964 134 T CB 0.496 69.460 68.868 0.160 0.000 0.972 134 T HN 0.495 nan 8.240 nan 0.000 0.460 135 A N 2.586 125.427 122.820 0.033 0.000 2.316 135 A HA 0.713 5.033 4.320 -0.000 0.000 0.311 135 A C 1.515 179.053 177.584 -0.076 0.000 1.339 135 A CA -0.404 51.573 52.037 -0.100 0.000 0.960 135 A CB -0.017 18.889 19.000 -0.157 0.000 1.152 135 A HN 0.959 nan 8.150 nan 0.000 0.547 136 A N 2.877 125.651 122.820 -0.076 0.000 1.869 136 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 136 A C 1.229 178.808 177.584 -0.007 0.000 1.203 136 A CA 2.362 54.400 52.037 0.002 0.000 0.638 136 A CB -0.478 18.564 19.000 0.070 0.000 0.831 136 A HN 0.873 nan 8.150 nan 0.000 0.450 137 D N -3.444 116.925 120.400 -0.053 0.000 2.887 137 D HA 0.390 5.030 4.640 -0.000 0.000 0.221 137 D C 0.908 177.141 176.300 -0.112 0.000 1.276 137 D CA -0.241 53.746 54.000 -0.023 0.000 1.078 137 D CB -0.239 40.614 40.800 0.089 0.000 1.217 137 D HN 0.144 nan 8.370 nan 0.000 0.631 138 M N -0.362 119.171 119.600 -0.112 0.000 2.516 138 M HA 0.320 4.800 4.480 -0.000 0.000 0.259 138 M C 1.823 177.929 176.300 -0.325 0.000 1.146 138 M CA 0.435 55.623 55.300 -0.186 0.000 1.122 138 M CB 0.263 32.783 32.600 -0.133 0.000 1.341 138 M HN 0.469 nan 8.290 nan 0.000 0.478 139 A N 0.995 123.599 122.820 -0.359 0.000 1.933 139 A HA 0.005 4.325 4.320 -0.000 0.000 0.218 139 A C 2.347 179.545 177.584 -0.643 0.000 1.175 139 A CA 1.891 53.582 52.037 -0.577 0.000 0.628 139 A CB -0.660 18.024 19.000 -0.526 0.000 0.814 139 A HN 0.455 nan 8.150 nan 0.000 0.444 140 A N -1.182 121.213 122.820 -0.708 0.000 1.969 140 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 140 A C 2.040 179.263 177.584 -0.601 0.000 1.169 140 A CA 1.412 52.872 52.037 -0.963 0.000 0.635 140 A CB -0.381 18.058 19.000 -0.936 0.000 0.810 140 A HN 0.479 nan 8.150 nan 0.000 0.445 141 Q N -0.349 119.198 119.800 -0.422 0.000 2.170 141 Q HA -0.125 4.215 4.340 -0.000 0.000 0.203 141 Q C 2.037 177.855 176.000 -0.304 0.000 0.976 141 Q CA 1.969 57.597 55.803 -0.291 0.000 0.858 141 Q CB -0.861 27.752 28.738 -0.209 0.000 0.907 141 Q HN 0.662 nan 8.270 nan 0.000 0.433 142 T N 0.457 114.756 114.554 -0.425 0.000 2.770 142 T HA -0.066 4.284 4.350 -0.000 0.000 0.263 142 T C 1.900 176.354 174.700 -0.409 0.000 1.039 142 T CA 1.621 63.470 62.100 -0.418 0.000 1.142 142 T CB -0.240 68.243 68.868 -0.643 0.000 0.868 142 T HN 0.299 nan 8.240 nan 0.000 0.435 143 T N 1.749 115.965 114.554 -0.563 0.000 2.788 143 T HA -0.088 4.262 4.350 -0.000 0.000 0.268 143 T C 1.947 176.113 174.700 -0.891 0.000 1.044 143 T CA 1.186 62.842 62.100 -0.740 0.000 1.139 143 T CB -0.155 68.197 68.868 -0.860 0.000 0.867 143 T HN 0.368 nan 8.240 nan 0.000 0.454 144 K N -0.191 119.805 120.400 -0.674 0.000 2.097 144 K HA -0.180 4.140 4.320 -0.000 0.000 0.206 144 K C 2.189 178.595 176.600 -0.323 0.000 1.049 144 K CA 1.478 57.438 56.287 -0.545 0.000 0.933 144 K CB -0.125 32.181 32.500 -0.324 0.000 0.717 144 K HN 0.451 nan 8.250 nan 0.000 0.442 145 H N 0.821 119.722 119.070 -0.282 0.000 2.333 145 H HA -0.039 4.517 4.556 -0.000 0.000 0.302 145 H C 1.929 177.178 175.328 -0.132 0.000 1.075 145 H CA 2.275 58.221 56.048 -0.170 0.000 1.348 145 H CB 0.222 29.893 29.762 -0.152 0.000 1.393 145 H HN 0.221 nan 8.280 nan 0.000 0.509 146 K N -0.684 119.717 120.400 0.002 0.000 2.147 146 K HA -0.165 4.155 4.320 -0.000 0.000 0.205 146 K C 1.609 178.264 176.600 0.091 0.000 1.049 146 K CA 1.291 57.601 56.287 0.037 0.000 0.936 146 K CB -0.299 32.222 32.500 0.035 0.000 0.722 146 K HN 0.300 nan 8.250 nan 0.000 0.446 147 W N 3.080 124.215 121.300 -0.274 0.000 2.409 147 W HA -0.073 4.587 4.660 -0.000 0.000 0.299 147 W C 2.192 178.566 176.519 -0.241 0.000 1.203 147 W CA 1.292 58.438 57.345 -0.332 0.000 1.298 147 W CB -0.524 28.553 29.460 -0.637 0.000 1.127 147 W HN 0.399 nan 8.180 nan 0.000 0.528 148 E N -0.486 119.705 120.200 -0.016 0.000 2.208 148 E HA -0.036 4.314 4.350 -0.000 0.000 0.193 148 E C 2.126 178.565 176.600 -0.268 0.000 0.988 148 E CA 1.272 57.646 56.400 -0.044 0.000 0.828 148 E CB -0.704 28.978 29.700 -0.030 0.000 0.763 148 E HN 0.062 nan 8.360 nan 0.000 0.478 149 A N 1.894 124.560 122.820 -0.256 0.000 1.930 149 A HA 0.095 4.415 4.320 -0.000 0.000 0.217 149 A C 2.378 179.735 177.584 -0.378 0.000 1.175 149 A CA 1.443 53.314 52.037 -0.277 0.000 0.627 149 A CB -0.462 18.488 19.000 -0.083 0.000 0.815 149 A HN 0.375 nan 8.150 nan 0.000 0.443 150 A N -1.699 120.992 122.820 -0.216 0.000 2.278 150 A HA 0.255 4.575 4.320 -0.000 0.000 0.212 150 A C 0.529 178.076 177.584 -0.063 0.000 1.213 150 A CA 0.338 52.304 52.037 -0.119 0.000 0.840 150 A CB -0.669 18.297 19.000 -0.058 0.000 0.866 150 A HN 0.604 nan 8.150 nan 0.000 0.489 151 H N -1.850 117.228 119.070 0.013 0.000 2.741 151 H HA -0.149 4.407 4.556 -0.000 0.000 0.305 151 H C 1.300 176.632 175.328 0.006 0.000 1.169 151 H CA 0.610 56.671 56.048 0.021 0.000 1.144 151 H CB -2.138 27.623 29.762 -0.002 0.000 1.397 151 H HN 0.303 nan 8.280 nan 0.000 0.409 152 V N 0.309 120.255 119.914 0.053 0.000 2.255 152 V HA -0.323 3.797 4.120 -0.000 0.000 0.247 152 V C 2.720 178.863 176.094 0.081 0.000 1.051 152 V CA 2.391 64.667 62.300 -0.040 0.000 1.018 152 V CB -0.796 30.855 31.823 -0.287 0.000 0.641 152 V HN 0.721 nan 8.190 nan 0.000 0.445 153 A N -0.237 122.754 122.820 0.285 0.000 1.917 153 A HA -0.314 4.006 4.320 -0.000 0.000 0.219 153 A C 2.106 179.684 177.584 -0.009 0.000 1.182 153 A CA 2.245 54.325 52.037 0.072 0.000 0.633 153 A CB -0.618 18.340 19.000 -0.069 0.000 0.819 153 A HN 0.683 nan 8.150 nan 0.000 0.448 154 E N -1.296 118.926 120.200 0.038 0.000 2.265 154 E HA -0.233 4.117 4.350 -0.000 0.000 0.196 154 E C 2.135 178.729 176.600 -0.010 0.000 0.996 154 E CA 1.281 57.687 56.400 0.009 0.000 0.832 154 E CB -0.065 29.654 29.700 0.032 0.000 0.756 154 E HN 0.713 nan 8.360 nan 0.000 0.491 155 Q N 0.661 120.453 119.800 -0.014 0.000 2.134 155 Q HA 0.015 4.355 4.340 -0.000 0.000 0.195 155 Q C 2.008 177.995 176.000 -0.022 0.000 0.958 155 Q CA 0.837 56.621 55.803 -0.030 0.000 0.840 155 Q CB 0.021 28.721 28.738 -0.062 0.000 0.918 155 Q HN 0.239 nan 8.270 nan 0.000 0.467 156 L N 0.204 121.395 121.223 -0.054 0.000 2.079 156 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 156 L C 2.634 179.543 176.870 0.065 0.000 1.081 156 L CA 1.271 56.102 54.840 -0.015 0.000 0.752 156 L CB -0.606 41.401 42.059 -0.087 0.000 0.896 156 L HN 0.243 nan 8.230 nan 0.000 0.433 157 R N 0.616 121.113 120.500 -0.004 0.000 2.103 157 R HA -0.211 4.129 4.340 -0.000 0.000 0.242 157 R C 2.243 178.521 176.300 -0.037 0.000 1.142 157 R CA 1.851 57.931 56.100 -0.033 0.000 0.960 157 R CB -0.355 29.906 30.300 -0.065 0.000 0.858 157 R HN 0.397 nan 8.270 nan 0.000 0.439 158 A N -0.160 122.656 122.820 -0.006 0.000 1.877 158 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 158 A C 2.067 179.678 177.584 0.044 0.000 1.186 158 A CA 1.386 53.420 52.037 -0.003 0.000 0.620 158 A CB -0.901 18.107 19.000 0.013 0.000 0.822 158 A HN 0.535 nan 8.150 nan 0.000 0.443 159 Y N 0.762 121.054 120.300 -0.014 0.000 2.049 159 Y HA -0.210 4.340 4.550 -0.000 0.000 0.277 159 Y C 1.999 177.949 175.900 0.082 0.000 1.143 159 Y CA 2.123 60.245 58.100 0.037 0.000 1.115 159 Y CB -0.551 37.917 38.460 0.013 0.000 0.975 159 Y HN 0.193 nan 8.280 nan 0.000 0.487 160 L N 0.046 121.322 121.223 0.089 0.000 2.127 160 L HA -0.217 4.123 4.340 -0.000 0.000 0.211 160 L C 2.340 179.196 176.870 -0.023 0.000 1.089 160 L CA 1.904 56.793 54.840 0.082 0.000 0.757 160 L CB -0.555 41.675 42.059 0.286 0.000 0.899 160 L HN 0.272 nan 8.230 nan 0.000 0.434 161 E N -0.506 119.557 120.200 -0.227 0.000 2.299 161 E HA -0.041 4.309 4.350 -0.000 0.000 0.193 161 E C 1.694 178.119 176.600 -0.291 0.000 0.998 161 E CA 0.970 57.029 56.400 -0.567 0.000 0.851 161 E CB 0.276 29.674 29.700 -0.503 0.000 0.795 161 E HN 0.393 nan 8.360 nan 0.000 0.492 162 G N -1.650 107.055 108.800 -0.159 0.000 2.529 162 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.193 162 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.193 162 G C 1.420 176.281 174.900 -0.064 0.000 1.230 162 G CA 0.489 45.535 45.100 -0.090 0.000 0.668 162 G HN 0.179 nan 8.290 nan 0.000 0.665 163 T N 1.662 116.172 114.554 -0.074 0.000 2.597 163 T HA -0.288 4.062 4.350 -0.000 0.000 0.267 163 T C 2.580 177.288 174.700 0.013 0.000 1.053 163 T CA 2.282 64.394 62.100 0.019 0.000 1.165 163 T CB -0.908 68.042 68.868 0.136 0.000 0.863 163 T HN 0.667 nan 8.240 nan 0.000 0.427 164 c N 2.601 120.982 118.600 -0.365 0.000 2.456 164 c HA 0.147 4.717 4.570 -0.000 0.000 0.279 164 c C 2.749 176.889 174.090 0.084 0.000 1.427 164 c CA 0.120 56.414 56.329 -0.058 0.000 1.778 164 c CB -1.778 40.705 42.510 -0.044 0.000 1.842 164 c HN 0.487 nan 8.230 nan 0.000 0.531 165 V N -0.224 119.721 119.914 0.051 0.000 2.488 165 V HA -0.049 4.071 4.120 -0.000 0.000 0.246 165 V C 2.398 178.490 176.094 -0.003 0.000 1.046 165 V CA 2.027 64.371 62.300 0.073 0.000 1.053 165 V CB -1.006 30.905 31.823 0.146 0.000 0.679 165 V HN 0.571 nan 8.190 nan 0.000 0.458 166 E N -0.151 120.028 120.200 -0.035 0.000 2.047 166 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 166 E C 1.874 178.302 176.600 -0.287 0.000 0.987 166 E CA 1.802 58.105 56.400 -0.161 0.000 0.799 166 E CB -0.307 29.263 29.700 -0.216 0.000 0.752 166 E HN 0.751 nan 8.360 nan 0.000 0.449 167 W N 0.875 122.048 121.300 -0.211 0.000 2.363 167 W HA -0.148 4.512 4.660 -0.000 0.000 0.296 167 W C 2.196 178.280 176.519 -0.725 0.000 1.212 167 W CA 0.250 57.327 57.345 -0.447 0.000 1.260 167 W CB -0.372 28.938 29.460 -0.250 0.000 1.131 167 W HN 0.133 nan 8.180 nan 0.000 0.530 168 L N 1.107 122.244 121.223 -0.144 0.000 2.046 168 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 168 L C 2.296 178.926 176.870 -0.400 0.000 1.077 168 L CA 1.893 56.625 54.840 -0.180 0.000 0.747 168 L CB -0.888 41.123 42.059 -0.080 0.000 0.896 168 L HN -0.059 nan 8.230 nan 0.000 0.432 169 R N -0.786 119.494 120.500 -0.367 0.000 2.073 169 R HA -0.190 4.150 4.340 -0.000 0.000 0.234 169 R C 2.427 178.518 176.300 -0.350 0.000 1.134 169 R CA 1.664 57.523 56.100 -0.402 0.000 0.952 169 R CB -0.529 29.727 30.300 -0.073 0.000 0.850 169 R HN 0.383 nan 8.270 nan 0.000 0.433 170 R N 0.242 120.527 120.500 -0.359 0.000 2.091 170 R HA -0.201 4.139 4.340 -0.000 0.000 0.238 170 R C 1.737 177.884 176.300 -0.256 0.000 1.136 170 R CA 1.722 57.626 56.100 -0.327 0.000 0.959 170 R CB -0.237 29.777 30.300 -0.477 0.000 0.856 170 R HN 0.215 nan 8.270 nan 0.000 0.437 171 Y N 0.678 120.801 120.300 -0.294 0.000 2.220 171 Y HA -0.079 4.471 4.550 -0.000 0.000 0.291 171 Y C 2.157 177.570 175.900 -0.811 0.000 1.129 171 Y CA 0.713 58.455 58.100 -0.598 0.000 1.161 171 Y CB -0.602 37.381 38.460 -0.796 0.000 0.997 171 Y HN 0.020 nan 8.280 nan 0.000 0.522 172 L N 0.265 121.138 121.223 -0.582 0.000 2.042 172 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 172 L C 2.421 179.103 176.870 -0.313 0.000 1.076 172 L CA 2.131 56.577 54.840 -0.656 0.000 0.749 172 L CB -0.638 40.687 42.059 -1.223 0.000 0.893 172 L HN 0.367 nan 8.230 nan 0.000 0.432 173 E N -0.160 119.957 120.200 -0.140 0.000 2.107 173 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 173 E C 1.535 178.117 176.600 -0.030 0.000 0.982 173 E CA 1.348 57.779 56.400 0.051 0.000 0.809 173 E CB -0.485 29.298 29.700 0.138 0.000 0.756 173 E HN 0.589 nan 8.360 nan 0.000 0.459 174 N N 0.653 119.307 118.700 -0.076 0.000 2.459 174 N HA -0.028 4.712 4.740 -0.000 0.000 0.181 174 N C 0.862 176.357 175.510 -0.024 0.000 1.046 174 N CA 0.644 53.693 53.050 -0.001 0.000 0.904 174 N CB 0.160 38.708 38.487 0.102 0.000 0.964 174 N HN 0.233 nan 8.380 nan 0.000 0.444 175 G N 0.320 108.958 108.800 -0.270 0.000 4.547 175 G HA2 0.127 4.087 3.960 -0.000 0.000 0.301 175 G HA3 0.127 4.087 3.960 -0.000 0.000 0.301 175 G C 0.629 175.411 174.900 -0.196 0.000 1.240 175 G CA -0.408 44.496 45.100 -0.327 0.000 0.970 175 G HN 0.061 nan 8.290 nan 0.000 0.574 176 K N 0.384 120.741 120.400 -0.072 0.000 2.001 176 K HA -0.169 4.151 4.320 -0.000 0.000 0.214 176 K C 2.023 178.634 176.600 0.019 0.000 1.050 176 K CA 1.705 57.989 56.287 -0.005 0.000 0.934 176 K CB 0.064 32.583 32.500 0.033 0.000 0.718 176 K HN 0.199 nan 8.250 nan 0.000 0.443 177 E N 0.178 120.398 120.200 0.033 0.000 2.147 177 E HA -0.168 4.182 4.350 -0.000 0.000 0.199 177 E C 1.989 178.613 176.600 0.039 0.000 1.005 177 E CA 1.904 58.330 56.400 0.044 0.000 0.810 177 E CB -0.313 29.418 29.700 0.053 0.000 0.736 177 E HN 0.316 nan 8.360 nan 0.000 0.460 178 T N -0.020 114.560 114.554 0.044 0.000 2.818 178 T HA 0.079 4.429 4.350 -0.000 0.000 0.246 178 T C 1.936 176.638 174.700 0.003 0.000 1.036 178 T CA 0.639 62.761 62.100 0.037 0.000 1.160 178 T CB -0.292 68.692 68.868 0.193 0.000 0.869 178 T HN 0.003 nan 8.240 nan 0.000 0.419 179 L N 0.682 121.899 121.223 -0.011 0.000 2.044 179 L HA -0.032 4.308 4.340 -0.000 0.000 0.205 179 L C 2.657 179.635 176.870 0.180 0.000 1.075 179 L CA 1.181 56.053 54.840 0.052 0.000 0.747 179 L CB -0.529 41.431 42.059 -0.165 0.000 0.903 179 L HN 0.177 nan 8.230 nan 0.000 0.435 180 Q N -0.095 119.781 119.800 0.127 0.000 2.541 180 Q HA -0.056 4.284 4.340 -0.000 0.000 0.215 180 Q C 0.727 176.854 176.000 0.212 0.000 0.977 180 Q CA 0.296 56.227 55.803 0.213 0.000 0.934 180 Q CB -0.199 28.644 28.738 0.175 0.000 0.988 180 Q HN 0.230 nan 8.270 nan 0.000 0.521 181 R N 0.252 120.865 120.500 0.188 0.000 2.623 181 R HA 0.100 4.440 4.340 -0.000 0.000 0.271 181 R C -0.642 175.835 176.300 0.296 0.000 1.043 181 R CA 0.669 56.879 56.100 0.183 0.000 1.083 181 R CB 0.561 30.913 30.300 0.085 0.000 0.974 181 R HN -0.093 nan 8.270 nan 0.000 0.436 182 T N 3.053 117.761 114.554 0.257 0.000 2.906 182 T HA 0.226 4.576 4.350 -0.000 0.000 0.302 182 T C -1.605 173.267 174.700 0.287 0.000 1.002 182 T CA -0.893 61.393 62.100 0.310 0.000 0.988 182 T CB 0.796 69.804 68.868 0.233 0.000 0.972 182 T HN 0.593 nan 8.240 nan 0.000 0.447 183 D N 3.929 124.549 120.400 0.368 0.000 2.427 183 D HA 0.549 5.189 4.640 -0.000 0.000 0.226 183 D C 0.158 176.575 176.300 0.195 0.000 1.076 183 D CA -0.139 54.018 54.000 0.262 0.000 0.849 183 D CB 1.458 42.415 40.800 0.262 0.000 1.052 183 D HN 0.751 nan 8.370 nan 0.000 0.515 184 A N 3.818 126.709 122.820 0.118 0.000 2.407 184 A HA 0.493 4.813 4.320 -0.000 0.000 0.248 184 A C -2.106 175.472 177.584 -0.010 0.000 1.082 184 A CA -0.965 51.070 52.037 -0.003 0.000 0.785 184 A CB -0.011 19.022 19.000 0.055 0.000 1.020 184 A HN 0.315 nan 8.150 nan 0.000 0.489 185 P HA 0.254 nan 4.420 nan 0.000 0.276 185 P C -0.879 176.468 177.300 0.077 0.000 1.230 185 P CA -0.316 62.808 63.100 0.040 0.000 0.776 185 P CB 0.596 32.218 31.700 -0.131 0.000 0.888 186 K N 1.410 121.893 120.400 0.137 0.000 2.379 186 K HA 0.332 4.652 4.320 -0.000 0.000 0.284 186 K C 0.366 177.068 176.600 0.171 0.000 1.044 186 K CA 0.429 56.791 56.287 0.126 0.000 0.974 186 K CB 0.110 32.678 32.500 0.112 0.000 0.962 186 K HN 0.352 nan 8.250 nan 0.000 0.474 187 T N 3.663 118.308 114.554 0.151 0.000 2.863 187 T HA 0.437 4.786 4.350 -0.000 0.000 0.285 187 T C -1.129 173.721 174.700 0.251 0.000 1.009 187 T CA -0.756 61.447 62.100 0.172 0.000 0.989 187 T CB 0.657 69.572 68.868 0.078 0.000 1.004 187 T HN 0.804 nan 8.240 nan 0.000 0.455 188 H N 1.165 120.324 119.070 0.148 0.000 2.917 188 H HA 0.551 5.107 4.556 -0.000 0.000 0.299 188 H C -1.988 173.496 175.328 0.259 0.000 1.418 188 H CA -1.042 55.095 56.048 0.147 0.000 1.138 188 H CB 1.242 31.049 29.762 0.076 0.000 1.830 188 H HN 0.658 nan 8.280 nan 0.000 0.514 189 M N 1.734 121.468 119.600 0.223 0.000 2.446 189 M HA 0.464 4.944 4.480 -0.000 0.000 0.294 189 M C -1.607 174.924 176.300 0.386 0.000 1.158 189 M CA -0.256 55.200 55.300 0.260 0.000 0.899 189 M CB 2.496 35.290 32.600 0.324 0.000 1.687 189 M HN 0.733 nan 8.290 nan 0.000 0.455 190 T N 1.813 116.514 114.554 0.245 0.000 2.940 190 T HA 0.499 4.849 4.350 -0.000 0.000 0.288 190 T C -1.692 172.824 174.700 -0.307 0.000 1.033 190 T CA -0.299 61.846 62.100 0.074 0.000 1.033 190 T CB 1.089 70.039 68.868 0.137 0.000 1.079 190 T HN 0.739 nan 8.240 nan 0.000 0.496 191 H N 0.447 119.051 119.070 -0.775 0.000 2.679 191 H HA 0.585 5.141 4.556 -0.000 0.000 0.360 191 H C -1.395 173.444 175.328 -0.816 0.000 1.105 191 H CA -0.544 54.916 56.048 -0.981 0.000 1.196 191 H CB 0.924 29.654 29.762 -1.721 0.000 1.636 191 H HN 0.736 nan 8.280 nan 0.000 0.531 192 H N 2.567 121.246 119.070 -0.653 0.000 3.224 192 H HA 0.433 4.989 4.556 -0.000 0.000 0.331 192 H C -0.868 174.213 175.328 -0.412 0.000 1.002 192 H CA -0.434 55.415 56.048 -0.332 0.000 1.473 192 H CB 1.539 31.168 29.762 -0.222 0.000 1.830 192 H HN 0.879 nan 8.280 nan 0.000 0.485 193 A N 2.892 125.649 122.820 -0.105 0.000 2.548 193 A HA 0.275 4.595 4.320 -0.000 0.000 0.247 193 A C 0.109 177.638 177.584 -0.092 0.000 1.067 193 A CA 0.042 52.019 52.037 -0.101 0.000 0.757 193 A CB 0.104 19.109 19.000 0.009 0.000 0.996 193 A HN 0.477 nan 8.150 nan 0.000 0.504 194 V N 4.264 124.101 119.914 -0.128 0.000 2.276 194 V HA 0.510 4.630 4.120 -0.000 0.000 0.268 194 V C 0.479 176.530 176.094 -0.072 0.000 1.032 194 V CA 1.078 63.317 62.300 -0.102 0.000 0.810 194 V CB -0.660 31.085 31.823 -0.131 0.000 1.060 194 V HN 1.916 nan 8.190 nan 0.000 0.446 195 S N 4.513 120.187 115.700 -0.043 0.000 3.973 195 S HA -0.249 4.221 4.470 -0.000 0.000 0.627 195 S C 0.440 175.041 174.600 0.001 0.000 2.126 195 S CA 1.362 59.550 58.200 -0.020 0.000 4.069 195 S CB -1.169 62.017 63.200 -0.024 0.000 0.220 195 S HN 1.718 nan 8.310 nan 0.000 0.739 196 D N 1.754 122.160 120.400 0.011 0.000 2.862 196 D HA 0.009 4.649 4.640 -0.000 0.000 0.225 196 D C 0.482 176.846 176.300 0.107 0.000 1.064 196 D CA 1.372 55.399 54.000 0.045 0.000 1.505 196 D CB -1.932 38.883 40.800 0.026 0.000 1.150 196 D HN 1.068 nan 8.370 nan 0.000 0.470 197 H N -0.992 118.069 119.070 -0.016 0.000 2.692 197 H HA -0.228 4.328 4.556 -0.000 0.000 0.316 197 H C -1.002 174.311 175.328 -0.025 0.000 1.176 197 H CA 1.436 57.478 56.048 -0.010 0.000 1.142 197 H CB -1.059 28.702 29.762 -0.001 0.000 1.475 197 H HN 0.638 nan 8.280 nan 0.000 0.423 198 E N -0.703 119.432 120.200 -0.109 0.000 2.383 198 E HA 0.784 5.134 4.350 -0.000 0.000 0.275 198 E C -0.983 175.493 176.600 -0.208 0.000 0.918 198 E CA -0.582 55.725 56.400 -0.155 0.000 0.764 198 E CB 2.145 31.782 29.700 -0.106 0.000 1.252 198 E HN 0.316 nan 8.360 nan 0.000 0.449 199 A N 1.117 123.763 122.820 -0.290 0.000 2.435 199 A HA 0.674 4.994 4.320 -0.000 0.000 0.304 199 A C -0.672 176.617 177.584 -0.492 0.000 1.064 199 A CA -0.625 51.148 52.037 -0.439 0.000 0.727 199 A CB 1.760 20.359 19.000 -0.668 0.000 1.284 199 A HN 0.429 nan 8.150 nan 0.000 0.415 200 T N 2.010 116.273 114.554 -0.484 0.000 2.845 200 T HA 0.557 4.907 4.350 -0.000 0.000 0.288 200 T C -0.367 174.020 174.700 -0.522 0.000 0.980 200 T CA 0.059 61.908 62.100 -0.420 0.000 1.071 200 T CB 0.256 68.968 68.868 -0.259 0.000 0.941 200 T HN 0.411 nan 8.240 nan 0.000 0.487 201 L N 3.284 124.214 121.223 -0.488 0.000 2.349 201 L HA 0.603 4.943 4.340 -0.000 0.000 0.278 201 L C 0.073 176.848 176.870 -0.159 0.000 0.996 201 L CA -0.815 53.791 54.840 -0.389 0.000 0.825 201 L CB 1.788 43.565 42.059 -0.470 0.000 1.243 201 L HN 0.462 nan 8.230 nan 0.000 0.412 202 R N 2.675 123.187 120.500 0.019 0.000 2.480 202 R HA 0.473 4.813 4.340 -0.000 0.000 0.306 202 R C -1.307 175.131 176.300 0.230 0.000 0.958 202 R CA -0.398 55.762 56.100 0.100 0.000 0.861 202 R CB 1.737 31.917 30.300 -0.200 0.000 1.171 202 R HN 0.691 nan 8.270 nan 0.000 0.445 203 c N 6.663 125.437 118.600 0.290 0.000 2.265 203 c HA 0.565 5.135 4.570 -0.000 0.000 0.332 203 c C -1.079 173.024 174.090 0.021 0.000 1.248 203 c CA -0.580 55.811 56.329 0.104 0.000 1.727 203 c CB -0.754 41.659 42.510 -0.162 0.000 2.348 203 c HN 0.871 nan 8.230 nan 0.000 0.519 204 W N 4.166 125.408 121.300 -0.097 0.000 2.606 204 W HA 0.637 5.297 4.660 -0.000 0.000 0.332 204 W C -0.088 176.443 176.519 0.020 0.000 1.052 204 W CA -0.432 56.900 57.345 -0.022 0.000 1.223 204 W CB 1.531 30.868 29.460 -0.204 0.000 1.383 204 W HN 0.879 nan 8.180 nan 0.000 0.524 205 A N 4.111 127.146 122.820 0.358 0.000 2.335 205 A HA 0.879 5.199 4.320 -0.000 0.000 0.304 205 A C -1.442 176.447 177.584 0.508 0.000 1.118 205 A CA -0.561 51.617 52.037 0.235 0.000 0.757 205 A CB 0.574 19.523 19.000 -0.085 0.000 1.188 205 A HN 0.688 nan 8.150 nan 0.000 0.460 206 L N 1.594 123.103 121.223 0.476 0.000 2.333 206 L HA 0.540 4.880 4.340 -0.000 0.000 0.263 206 L C 0.867 177.967 176.870 0.383 0.000 1.014 206 L CA -0.328 54.788 54.840 0.460 0.000 0.820 206 L CB 2.155 44.410 42.059 0.327 0.000 1.352 206 L HN 1.247 nan 8.230 nan 0.000 0.421 207 S N 0.563 116.400 115.700 0.229 0.000 3.410 207 S HA -0.245 4.225 4.470 -0.000 0.000 0.369 207 S C -0.419 174.282 174.600 0.169 0.000 0.961 207 S CA 0.929 59.193 58.200 0.107 0.000 1.248 207 S CB -2.494 60.754 63.200 0.081 0.000 0.914 207 S HN 0.540 nan 8.310 nan 0.000 0.497 208 F N -1.519 118.520 119.950 0.147 0.000 2.483 208 F HA 0.898 5.425 4.527 -0.000 0.000 0.329 208 F C -0.364 175.652 175.800 0.362 0.000 1.064 208 F CA -1.861 56.207 58.000 0.113 0.000 0.986 208 F CB 0.776 39.695 39.000 -0.135 0.000 1.218 208 F HN 0.225 nan 8.300 nan 0.000 0.484 209 Y N 2.517 123.056 120.300 0.398 0.000 2.442 209 Y HA 0.483 5.033 4.550 -0.000 0.000 0.330 209 Y C -2.903 173.315 175.900 0.530 0.000 1.100 209 Y CA -2.310 56.057 58.100 0.445 0.000 1.034 209 Y CB 2.358 40.976 38.460 0.264 0.000 1.285 209 Y HN 0.510 nan 8.280 nan 0.000 0.440 210 P HA 0.180 nan 4.420 nan 0.000 0.286 210 P C -0.076 177.227 177.300 0.004 0.000 1.293 210 P CA 0.378 63.087 63.100 -0.652 0.000 0.770 210 P CB 0.818 32.172 31.700 -0.577 0.000 1.206 211 A N -1.145 121.460 122.820 -0.358 0.000 2.121 211 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 211 A C 1.093 178.668 177.584 -0.014 0.000 1.154 211 A CA 0.896 52.635 52.037 -0.497 0.000 0.679 211 A CB -1.087 17.135 19.000 -1.296 0.000 0.795 211 A HN 0.583 nan 8.150 nan 0.000 0.458 212 E N 0.060 120.210 120.200 -0.083 0.000 2.417 212 E HA 0.415 4.765 4.350 -0.000 0.000 0.261 212 E C -0.563 176.032 176.600 -0.009 0.000 1.000 212 E CA 0.435 56.780 56.400 -0.092 0.000 0.919 212 E CB 0.044 29.634 29.700 -0.183 0.000 0.955 212 E HN 0.394 nan 8.360 nan 0.000 0.455 213 I N 3.072 123.628 120.570 -0.024 0.000 2.771 213 I HA 0.209 4.379 4.170 -0.000 0.000 0.291 213 I C -1.503 174.567 176.117 -0.078 0.000 1.527 213 I CA -0.242 61.025 61.300 -0.055 0.000 1.024 213 I CB 2.070 39.943 38.000 -0.212 0.000 1.388 213 I HN 0.478 nan 8.210 nan 0.000 0.447 214 T N 7.428 121.934 114.554 -0.080 0.000 2.864 214 T HA 0.511 4.860 4.350 -0.000 0.000 0.310 214 T C -0.563 174.094 174.700 -0.073 0.000 1.040 214 T CA -0.368 61.692 62.100 -0.067 0.000 0.977 214 T CB 0.733 69.570 68.868 -0.052 0.000 0.976 214 T HN 0.254 nan 8.240 nan 0.000 0.459 215 L N 3.525 124.701 121.223 -0.079 0.000 2.282 215 L HA 0.619 4.959 4.340 -0.000 0.000 0.288 215 L C 0.180 177.008 176.870 -0.071 0.000 1.033 215 L CA -0.518 54.262 54.840 -0.100 0.000 0.807 215 L CB 1.285 43.281 42.059 -0.105 0.000 1.209 215 L HN 0.578 nan 8.230 nan 0.000 0.423 216 T N 0.594 115.094 114.554 -0.089 0.000 2.912 216 T HA 0.425 4.775 4.350 -0.000 0.000 0.299 216 T C -1.220 173.459 174.700 -0.036 0.000 1.052 216 T CA -0.578 61.519 62.100 -0.005 0.000 0.996 216 T CB 1.443 70.327 68.868 0.027 0.000 1.070 216 T HN 0.329 nan 8.240 nan 0.000 0.465 217 W N 1.658 123.043 121.300 0.142 0.000 2.551 217 W HA 0.605 5.265 4.660 -0.000 0.000 0.330 217 W C 0.083 176.712 176.519 0.183 0.000 1.063 217 W CA -0.575 56.879 57.345 0.182 0.000 1.222 217 W CB 1.365 30.916 29.460 0.150 0.000 1.349 217 W HN 0.422 nan 8.180 nan 0.000 0.536 218 Q N 2.431 122.553 119.800 0.538 0.000 2.331 218 Q HA 0.418 4.758 4.340 -0.000 0.000 0.272 218 Q C -0.888 175.240 176.000 0.214 0.000 1.062 218 Q CA -1.260 54.727 55.803 0.308 0.000 0.806 218 Q CB 3.085 31.970 28.738 0.245 0.000 1.312 218 Q HN 0.375 nan 8.270 nan 0.000 0.431 219 R N 2.426 122.936 120.500 0.017 0.000 2.275 219 R HA 0.152 4.492 4.340 -0.000 0.000 0.326 219 R C -1.002 175.209 176.300 -0.147 0.000 0.973 219 R CA -0.027 55.911 56.100 -0.270 0.000 0.854 219 R CB 0.386 30.427 30.300 -0.431 0.000 1.156 219 R HN 0.669 nan 8.270 nan 0.000 0.487 220 D N 3.545 123.881 120.400 -0.107 0.000 2.907 220 D HA -0.172 4.468 4.640 -0.000 0.000 0.226 220 D C 0.686 176.981 176.300 -0.008 0.000 1.141 220 D CA 1.650 55.623 54.000 -0.046 0.000 0.779 220 D CB -1.154 39.608 40.800 -0.062 0.000 1.095 220 D HN 1.039 nan 8.370 nan 0.000 0.430 221 G N 0.131 108.945 108.800 0.024 0.000 2.217 221 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.246 221 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.246 221 G C 0.067 174.966 174.900 -0.002 0.000 0.990 221 G CA 0.445 45.558 45.100 0.021 0.000 0.627 221 G HN 0.566 nan 8.290 nan 0.000 0.522 222 E N 1.904 122.105 120.200 0.003 0.000 2.113 222 E HA 0.434 4.784 4.350 -0.000 0.000 0.273 222 E C 0.184 176.801 176.600 0.028 0.000 0.924 222 E CA -0.573 55.827 56.400 0.001 0.000 0.764 222 E CB 0.651 30.349 29.700 -0.003 0.000 1.104 222 E HN 0.374 nan 8.360 nan 0.000 0.406 223 D N 3.543 123.955 120.400 0.020 0.000 2.370 223 D HA -0.148 4.492 4.640 -0.000 0.000 0.235 223 D C -0.312 176.039 176.300 0.085 0.000 1.228 223 D CA 0.297 54.333 54.000 0.060 0.000 0.884 223 D CB 0.487 41.300 40.800 0.022 0.000 1.201 223 D HN 0.417 nan 8.370 nan 0.000 0.456 224 Q N -0.585 119.294 119.800 0.132 0.000 2.397 224 Q HA 0.229 4.569 4.340 -0.000 0.000 0.260 224 Q C -0.102 175.957 176.000 0.099 0.000 1.002 224 Q CA -0.471 55.404 55.803 0.121 0.000 0.716 224 Q CB 1.058 29.898 28.738 0.169 0.000 1.258 224 Q HN 0.444 nan 8.270 nan 0.000 0.477 225 T N 2.062 116.653 114.554 0.061 0.000 2.915 225 T HA -0.195 4.155 4.350 -0.000 0.000 0.269 225 T C 1.306 176.027 174.700 0.036 0.000 1.071 225 T CA 1.467 63.592 62.100 0.042 0.000 1.132 225 T CB 0.090 68.974 68.868 0.026 0.000 0.878 225 T HN 0.579 nan 8.240 nan 0.000 0.479 226 Q N 2.443 122.266 119.800 0.038 0.000 1.800 226 Q HA -0.155 4.185 4.340 -0.000 0.000 0.289 226 Q C 0.104 176.111 176.000 0.012 0.000 1.015 226 Q CA 1.871 57.689 55.803 0.024 0.000 0.890 226 Q CB -0.737 28.020 28.738 0.032 0.000 0.958 226 Q HN 0.278 nan 8.270 nan 0.000 0.416 227 D N 0.301 120.702 120.400 0.002 0.000 2.631 227 D HA 0.196 4.836 4.640 -0.000 0.000 0.227 227 D C -1.043 175.260 176.300 0.006 0.000 1.146 227 D CA 0.154 54.132 54.000 -0.037 0.000 1.009 227 D CB 0.247 40.969 40.800 -0.131 0.000 1.057 227 D HN 0.212 nan 8.370 nan 0.000 0.509 228 T N 0.776 115.350 114.554 0.034 0.000 3.389 228 T HA 0.056 4.406 4.350 -0.000 0.000 0.238 228 T C 0.559 175.274 174.700 0.025 0.000 1.178 228 T CA -0.457 61.680 62.100 0.063 0.000 1.117 228 T CB -0.227 68.668 68.868 0.045 0.000 1.177 228 T HN 0.114 nan 8.240 nan 0.000 0.653 229 E N 2.391 122.614 120.200 0.038 0.000 1.775 229 E HA 0.207 4.557 4.350 -0.000 0.000 0.266 229 E C -0.867 175.686 176.600 -0.079 0.000 1.191 229 E CA -0.294 56.115 56.400 0.014 0.000 1.048 229 E CB -0.480 29.289 29.700 0.115 0.000 1.081 229 E HN 0.201 nan 8.360 nan 0.000 0.434 230 L N 5.023 126.145 121.223 -0.168 0.000 2.296 230 L HA 0.359 4.699 4.340 -0.000 0.000 0.286 230 L C -0.395 176.222 176.870 -0.422 0.000 1.023 230 L CA -0.959 53.713 54.840 -0.281 0.000 0.812 230 L CB 1.591 43.562 42.059 -0.146 0.000 1.223 230 L HN 0.369 nan 8.230 nan 0.000 0.421 231 V N -0.074 119.424 119.914 -0.693 0.000 2.863 231 V HA 0.522 4.642 4.120 -0.000 0.000 0.307 231 V C 0.343 176.231 176.094 -0.343 0.000 1.061 231 V CA -0.999 60.942 62.300 -0.599 0.000 1.024 231 V CB 0.941 32.222 31.823 -0.903 0.000 1.049 231 V HN 0.735 nan 8.190 nan 0.000 0.471 232 E N 0.963 121.031 120.200 -0.221 0.000 2.404 232 E HA 0.184 4.534 4.350 -0.000 0.000 0.261 232 E C -0.049 176.493 176.600 -0.097 0.000 1.074 232 E CA -0.102 56.218 56.400 -0.134 0.000 0.917 232 E CB 0.496 30.139 29.700 -0.095 0.000 0.965 232 E HN 0.822 nan 8.360 nan 0.000 0.433 233 T N 3.446 117.968 114.554 -0.053 0.000 2.867 233 T HA 0.082 4.432 4.350 -0.000 0.000 0.297 233 T C 0.201 174.929 174.700 0.046 0.000 0.989 233 T CA 0.188 62.302 62.100 0.024 0.000 1.159 233 T CB 0.029 68.891 68.868 -0.010 0.000 0.928 233 T HN 0.392 nan 8.240 nan 0.000 0.538 234 R N 3.347 123.928 120.500 0.136 0.000 2.740 234 R HA 0.599 4.939 4.340 -0.000 0.000 0.282 234 R C -3.182 173.276 176.300 0.264 0.000 0.969 234 R CA -2.540 53.657 56.100 0.162 0.000 0.918 234 R CB 1.174 31.535 30.300 0.103 0.000 1.175 234 R HN 0.250 nan 8.270 nan 0.000 0.464 235 P HA 0.047 nan 4.420 nan 0.000 0.271 235 P C -0.114 177.166 177.300 -0.033 0.000 1.216 235 P CA -0.061 63.051 63.100 0.019 0.000 0.776 235 P CB 1.442 33.145 31.700 0.005 0.000 0.881 236 A N 2.729 125.467 122.820 -0.138 0.000 2.021 236 A HA 0.323 4.643 4.320 -0.000 0.000 0.216 236 A C 1.647 179.195 177.584 -0.060 0.000 1.163 236 A CA 1.538 53.538 52.037 -0.061 0.000 0.676 236 A CB -1.009 17.942 19.000 -0.081 0.000 0.818 236 A HN 0.679 nan 8.150 nan 0.000 0.453 237 G N -0.061 108.675 108.800 -0.105 0.000 2.352 237 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.204 237 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.204 237 G C 0.183 175.024 174.900 -0.098 0.000 1.004 237 G CA 0.552 45.604 45.100 -0.080 0.000 0.648 237 G HN 0.787 nan 8.290 nan 0.000 0.491 238 D N 0.063 120.392 120.400 -0.119 0.000 2.643 238 D HA 0.487 5.127 4.640 -0.000 0.000 0.244 238 D C 1.581 177.790 176.300 -0.151 0.000 1.257 238 D CA 0.349 54.282 54.000 -0.111 0.000 0.831 238 D CB -0.108 40.643 40.800 -0.081 0.000 1.043 238 D HN 1.551 nan 8.370 nan 0.000 0.488 239 G N 0.222 108.893 108.800 -0.215 0.000 2.320 239 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.242 239 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.242 239 G C 0.721 175.369 174.900 -0.420 0.000 1.033 239 G CA 0.533 45.480 45.100 -0.255 0.000 0.620 239 G HN 0.818 nan 8.290 nan 0.000 0.517 240 T N -1.113 113.218 114.554 -0.371 0.000 2.770 240 T HA 0.714 5.064 4.350 -0.000 0.000 0.281 240 T C 0.192 174.421 174.700 -0.786 0.000 0.981 240 T CA -0.040 61.834 62.100 -0.376 0.000 0.955 240 T CB 1.500 70.275 68.868 -0.154 0.000 1.060 240 T HN 0.493 nan 8.240 nan 0.000 0.531 241 F N -0.763 118.930 119.950 -0.428 0.000 2.664 241 F HA 0.623 5.150 4.527 -0.000 0.000 0.329 241 F C 0.242 175.715 175.800 -0.544 0.000 1.090 241 F CA -1.146 56.515 58.000 -0.566 0.000 0.978 241 F CB 2.329 40.851 39.000 -0.797 0.000 1.378 241 F HN 0.537 nan 8.300 nan 0.000 0.495 242 Q N 0.800 120.657 119.800 0.096 0.000 2.416 242 Q HA 0.591 4.931 4.340 -0.000 0.000 0.281 242 Q C -1.590 174.687 176.000 0.460 0.000 1.067 242 Q CA -1.266 54.785 55.803 0.412 0.000 0.809 242 Q CB 3.832 32.791 28.738 0.369 0.000 1.418 242 Q HN 0.512 nan 8.270 nan 0.000 0.411 243 K N 1.555 122.239 120.400 0.473 0.000 2.578 243 K HA 0.512 4.832 4.320 -0.000 0.000 0.269 243 K C -2.097 174.563 176.600 0.100 0.000 0.941 243 K CA -0.608 55.783 56.287 0.174 0.000 0.847 243 K CB 1.859 34.458 32.500 0.164 0.000 1.397 243 K HN 0.731 nan 8.250 nan 0.000 0.422 244 W N 1.332 122.519 121.300 -0.188 0.000 3.217 244 W HA 0.785 5.445 4.660 -0.000 0.000 0.323 244 W C -1.991 174.396 176.519 -0.219 0.000 1.216 244 W CA -0.970 56.150 57.345 -0.376 0.000 1.194 244 W CB 1.147 29.988 29.460 -1.033 0.000 1.397 244 W HN 0.677 nan 8.180 nan 0.000 0.537 245 A N 1.885 124.879 122.820 0.290 0.000 2.365 245 A HA 0.945 5.265 4.320 -0.000 0.000 0.318 245 A C -1.174 176.824 177.584 0.688 0.000 1.091 245 A CA -0.475 51.800 52.037 0.396 0.000 0.763 245 A CB 1.446 20.630 19.000 0.306 0.000 1.248 245 A HN 1.337 nan 8.150 nan 0.000 0.442 246 A N 0.760 123.891 122.820 0.519 0.000 2.469 246 A HA 0.893 5.213 4.320 -0.000 0.000 0.299 246 A C -0.554 176.891 177.584 -0.232 0.000 1.098 246 A CA -0.105 52.040 52.037 0.179 0.000 0.737 246 A CB 1.537 20.602 19.000 0.108 0.000 1.312 246 A HN 2.286 nan 8.150 nan 0.000 0.414 247 V N -1.118 118.443 119.914 -0.588 0.000 2.971 247 V HA 0.856 4.976 4.120 -0.000 0.000 0.309 247 V C -0.423 175.338 176.094 -0.556 0.000 1.130 247 V CA -0.646 61.257 62.300 -0.661 0.000 0.964 247 V CB 1.042 32.220 31.823 -1.075 0.000 1.029 247 V HN 1.720 nan 8.190 nan 0.000 0.427 248 V N 2.206 121.874 119.914 -0.410 0.000 2.398 248 V HA 0.976 5.096 4.120 -0.000 0.000 0.286 248 V C 0.018 175.886 176.094 -0.377 0.000 1.026 248 V CA -0.167 61.919 62.300 -0.356 0.000 0.868 248 V CB 0.916 32.603 31.823 -0.226 0.000 0.982 248 V HN 2.003 nan 8.190 nan 0.000 0.443 249 V N 1.810 121.472 119.914 -0.419 0.000 3.040 249 V HA 0.817 4.936 4.120 -0.000 0.000 0.312 249 V C -2.952 173.024 176.094 -0.197 0.000 1.115 249 V CA -2.814 59.260 62.300 -0.377 0.000 0.998 249 V CB 1.961 33.336 31.823 -0.746 0.000 1.042 249 V HN 0.714 nan 8.190 nan 0.000 0.433 250 P HA 0.211 nan 4.420 nan 0.000 0.271 250 P C 0.061 177.324 177.300 -0.062 0.000 1.233 250 P CA 0.215 63.309 63.100 -0.010 0.000 0.764 250 P CB 0.445 32.197 31.700 0.087 0.000 0.825 251 S N 2.718 118.283 115.700 -0.224 0.000 2.571 251 S HA 0.337 4.807 4.470 -0.000 0.000 0.297 251 S C 1.351 175.880 174.600 -0.119 0.000 1.234 251 S CA 0.472 58.513 58.200 -0.265 0.000 1.120 251 S CB -0.815 62.067 63.200 -0.530 0.000 0.923 251 S HN 0.888 nan 8.310 nan 0.000 0.504 252 G N 3.198 112.007 108.800 0.016 0.000 2.481 252 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.200 252 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.200 252 G C 0.087 175.056 174.900 0.114 0.000 1.012 252 G CA -0.274 44.875 45.100 0.082 0.000 0.676 252 G HN 0.681 nan 8.290 nan 0.000 0.488 253 Q N 0.660 120.536 119.800 0.127 0.000 2.640 253 Q HA 0.415 4.755 4.340 -0.000 0.000 0.389 253 Q C 0.725 176.889 176.000 0.274 0.000 1.012 253 Q CA -0.114 55.798 55.803 0.181 0.000 1.060 253 Q CB 0.466 29.314 28.738 0.182 0.000 1.332 253 Q HN 0.677 nan 8.270 nan 0.000 0.418 254 E N 0.124 120.462 120.200 0.231 0.000 2.389 254 E HA -0.035 4.315 4.350 -0.000 0.000 0.199 254 E C 0.943 177.762 176.600 0.366 0.000 0.978 254 E CA 0.291 56.838 56.400 0.245 0.000 0.912 254 E CB 0.447 30.251 29.700 0.173 0.000 0.907 254 E HN 0.358 nan 8.360 nan 0.000 0.494 255 Q N 0.404 120.386 119.800 0.303 0.000 2.365 255 Q HA 0.126 4.466 4.340 -0.000 0.000 0.203 255 Q C 1.194 177.327 176.000 0.221 0.000 0.929 255 Q CA -0.013 55.948 55.803 0.264 0.000 0.948 255 Q CB 0.464 29.312 28.738 0.183 0.000 1.043 255 Q HN 0.001 nan 8.270 nan 0.000 0.505 256 R N -0.390 120.254 120.500 0.240 0.000 2.317 256 R HA 0.099 4.439 4.340 -0.000 0.000 0.208 256 R C -0.401 175.851 176.300 -0.080 0.000 0.914 256 R CA 0.315 56.442 56.100 0.045 0.000 1.060 256 R CB 0.363 30.625 30.300 -0.063 0.000 1.015 256 R HN 0.169 nan 8.270 nan 0.000 0.498 257 Y N -0.457 119.945 120.300 0.171 0.000 2.409 257 Y HA 0.370 4.920 4.550 -0.000 0.000 0.339 257 Y C 0.354 176.466 175.900 0.353 0.000 1.033 257 Y CA -0.590 57.667 58.100 0.262 0.000 1.094 257 Y CB 2.080 40.666 38.460 0.209 0.000 1.210 257 Y HN -0.300 nan 8.280 nan 0.000 0.456 258 T N 2.031 116.897 114.554 0.520 0.000 2.921 258 T HA 0.293 4.643 4.350 -0.000 0.000 0.297 258 T C -1.224 173.461 174.700 -0.026 0.000 1.013 258 T CA -0.576 61.657 62.100 0.222 0.000 0.990 258 T CB 1.069 70.008 68.868 0.118 0.000 1.023 258 T HN 0.804 nan 8.240 nan 0.000 0.447 259 c N 4.699 122.962 118.600 -0.561 0.000 2.365 259 c HA 0.584 5.153 4.570 -0.000 0.000 0.351 259 c C -0.471 173.165 174.090 -0.757 0.000 1.240 259 c CA -0.392 55.351 56.329 -0.978 0.000 2.062 259 c CB -0.470 41.242 42.510 -1.331 0.000 2.387 259 c HN 0.896 nan 8.230 nan 0.000 0.537 260 H N 4.505 123.379 119.070 -0.328 0.000 2.800 260 H HA 0.395 4.951 4.556 -0.000 0.000 0.322 260 H C -0.860 174.369 175.328 -0.166 0.000 0.979 260 H CA -0.271 55.670 56.048 -0.178 0.000 1.277 260 H CB 1.559 31.255 29.762 -0.110 0.000 1.484 260 H HN 0.511 nan 8.280 nan 0.000 0.512 261 V N 4.153 124.028 119.914 -0.066 0.000 2.394 261 V HA 0.234 4.354 4.120 -0.000 0.000 0.282 261 V C 0.056 176.132 176.094 -0.030 0.000 1.031 261 V CA -0.617 61.637 62.300 -0.077 0.000 0.881 261 V CB 1.668 33.430 31.823 -0.102 0.000 0.982 261 V HN 0.702 nan 8.190 nan 0.000 0.451 262 Q N 3.897 123.678 119.800 -0.031 0.000 2.321 262 Q HA 0.580 4.920 4.340 -0.000 0.000 0.270 262 Q C -1.097 174.919 176.000 0.026 0.000 1.032 262 Q CA -0.529 55.271 55.803 -0.004 0.000 0.784 262 Q CB 2.551 31.278 28.738 -0.018 0.000 1.264 262 Q HN 0.848 nan 8.270 nan 0.000 0.448 263 H N 1.078 120.105 119.070 -0.072 0.000 3.064 263 H HA 0.090 4.646 4.556 -0.000 0.000 0.352 263 H C -0.336 174.981 175.328 -0.019 0.000 1.260 263 H CA -0.285 55.724 56.048 -0.066 0.000 1.160 263 H CB 1.870 31.574 29.762 -0.097 0.000 1.879 263 H HN 0.606 nan 8.280 nan 0.000 0.544 264 E N 2.000 121.979 120.200 -0.368 0.000 2.267 264 E HA -0.065 4.285 4.350 -0.000 0.000 0.197 264 E C 1.908 178.576 176.600 0.114 0.000 0.998 264 E CA 1.308 57.631 56.400 -0.128 0.000 0.830 264 E CB -0.172 29.411 29.700 -0.195 0.000 0.751 264 E HN 0.738 nan 8.360 nan 0.000 0.491 265 G N 0.852 109.933 108.800 0.470 0.000 2.552 265 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.216 265 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.216 265 G C 0.558 175.572 174.900 0.189 0.000 1.240 265 G CA 0.123 45.456 45.100 0.389 0.000 0.796 265 G HN 0.205 nan 8.290 nan 0.000 0.568 266 L N 2.414 123.726 121.223 0.149 0.000 2.326 266 L HA 0.320 4.660 4.340 -0.000 0.000 0.278 266 L C -1.349 175.562 176.870 0.067 0.000 1.092 266 L CA -1.626 53.264 54.840 0.084 0.000 0.810 266 L CB 1.297 43.389 42.059 0.055 0.000 1.153 266 L HN 0.077 nan 8.230 nan 0.000 0.439 267 P HA 0.041 nan 4.420 nan 0.000 0.263 267 P C -0.574 176.744 177.300 0.029 0.000 1.386 267 P CA 0.372 63.494 63.100 0.038 0.000 0.797 267 P CB 0.060 31.781 31.700 0.034 0.000 1.381 268 K N 0.088 120.506 120.400 0.031 0.000 2.609 268 K HA 0.283 4.603 4.320 -0.000 0.000 0.261 268 K C -3.276 173.340 176.600 0.027 0.000 0.945 268 K CA -1.297 55.005 56.287 0.026 0.000 0.898 268 K CB 1.123 33.636 32.500 0.023 0.000 1.349 268 K HN -0.322 nan 8.250 nan 0.000 0.420 269 P HA -0.022 nan 4.420 nan 0.000 0.262 269 P C -0.534 176.786 177.300 0.032 0.000 1.182 269 P CA -0.236 62.884 63.100 0.034 0.000 0.761 269 P CB 0.301 32.030 31.700 0.049 0.000 0.795 270 L N 3.030 124.258 121.223 0.008 0.000 2.399 270 L HA 0.449 4.788 4.340 -0.000 0.000 0.266 270 L C 1.008 177.840 176.870 -0.063 0.000 1.114 270 L CA 0.343 55.172 54.840 -0.019 0.000 0.804 270 L CB 0.745 42.785 42.059 -0.032 0.000 1.146 270 L HN 0.433 nan 8.230 nan 0.000 0.451 271 T N 0.957 115.450 114.554 -0.102 0.000 2.879 271 T HA 0.694 5.044 4.350 -0.000 0.000 0.290 271 T C -0.633 173.953 174.700 -0.190 0.000 0.993 271 T CA -0.722 61.221 62.100 -0.261 0.000 0.975 271 T CB 1.072 69.797 68.868 -0.238 0.000 0.981 271 T HN 0.332 nan 8.240 nan 0.000 0.439 272 L N 3.062 124.144 121.223 -0.236 0.000 2.330 272 L HA 0.789 5.128 4.340 -0.000 0.000 0.271 272 L C 0.342 177.197 176.870 -0.026 0.000 1.013 272 L CA -1.305 53.476 54.840 -0.099 0.000 0.816 272 L CB 1.881 43.895 42.059 -0.075 0.000 1.287 272 L HN 0.645 nan 8.230 nan 0.000 0.435 273 R N 0.334 120.881 120.500 0.078 0.000 2.740 273 R HA 0.323 4.663 4.340 -0.000 0.000 0.273 273 R C -1.092 175.362 176.300 0.257 0.000 0.998 273 R CA -0.759 55.450 56.100 0.182 0.000 0.900 273 R CB 2.451 32.826 30.300 0.125 0.000 1.223 273 R HN 0.637 nan 8.270 nan 0.000 0.466 274 W N 0.000 121.377 121.300 0.129 0.000 2.388 274 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 274 W CA 0.000 57.406 57.345 0.102 0.000 1.226 274 W CB 0.000 29.535 29.460 0.126 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535