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 2x70_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.933 3.960 -0.045 0.000 0.244 1 G C 0.000 174.805 174.900 -0.159 0.000 0.946 1 G CA 0.000 45.059 45.100 -0.069 0.000 0.502 2 S N -0.670 114.899 115.700 -0.217 0.000 2.645 2 S HA 0.793 5.236 4.470 -0.045 0.000 0.266 2 S C -0.401 173.898 174.600 -0.501 0.000 1.258 2 S CA -0.441 57.642 58.200 -0.195 0.000 0.990 2 S CB 1.182 64.331 63.200 -0.085 0.000 0.967 2 S HN 0.758 nan 8.310 nan 0.000 0.556 3 H N -0.503 118.560 119.070 -0.011 0.000 3.008 3 H HA 0.647 5.174 4.556 -0.047 0.000 0.354 3 H C -0.862 174.451 175.328 -0.025 0.000 1.252 3 H CA -0.664 55.365 56.048 -0.032 0.000 1.117 3 H CB 1.950 31.644 29.762 -0.114 0.000 1.857 3 H HN 0.878 nan 8.280 nan 0.000 0.547 4 S N 0.954 116.746 115.700 0.152 0.000 2.569 4 S HA 0.631 5.074 4.470 -0.045 0.000 0.280 4 S C -0.621 174.076 174.600 0.161 0.000 1.111 4 S CA -0.945 57.343 58.200 0.146 0.000 0.887 4 S CB 2.722 66.031 63.200 0.183 0.000 1.095 4 S HN 0.601 nan 8.310 nan 0.000 0.476 5 M N 2.412 122.108 119.600 0.160 0.000 2.253 5 M HA 0.576 5.029 4.480 -0.045 0.000 0.314 5 M C -1.403 175.003 176.300 0.177 0.000 1.019 5 M CA -0.377 55.029 55.300 0.176 0.000 0.932 5 M CB 1.488 34.200 32.600 0.186 0.000 1.606 5 M HN 0.855 nan 8.290 nan 0.000 0.430 6 R N 3.638 124.218 120.500 0.133 0.000 2.628 6 R HA 0.472 4.786 4.340 -0.045 0.000 0.288 6 R C -2.038 174.124 176.300 -0.230 0.000 0.980 6 R CA -0.741 55.372 56.100 0.022 0.000 0.891 6 R CB 2.112 32.452 30.300 0.067 0.000 1.188 6 R HN 0.608 nan 8.270 nan 0.000 0.450 7 Y N 1.561 121.681 120.300 -0.300 0.000 2.377 7 Y HA 0.444 4.969 4.550 -0.043 0.000 0.339 7 Y C -0.453 174.895 175.900 -0.920 0.000 1.011 7 Y CA -0.636 57.144 58.100 -0.534 0.000 1.093 7 Y CB 1.442 39.529 38.460 -0.622 0.000 1.201 7 Y HN 0.404 nan 8.280 nan 0.000 0.455 8 F N 3.886 123.539 119.950 -0.495 0.000 2.449 8 F HA 0.525 5.027 4.527 -0.043 0.000 0.342 8 F C -1.122 174.275 175.800 -0.671 0.000 1.127 8 F CA -0.915 56.849 58.000 -0.393 0.000 0.975 8 F CB 0.857 39.767 39.000 -0.151 0.000 1.146 8 F HN 0.225 nan 8.300 nan 0.000 0.444 9 F N 1.094 121.033 119.950 -0.017 0.000 2.467 9 F HA 0.610 5.112 4.527 -0.041 0.000 0.336 9 F C 0.035 175.735 175.800 -0.167 0.000 1.123 9 F CA -0.834 57.051 58.000 -0.192 0.000 0.964 9 F CB 2.151 41.055 39.000 -0.159 0.000 1.136 9 F HN 0.214 nan 8.300 nan 0.000 0.447 10 T N 1.510 115.998 114.554 -0.110 0.000 2.841 10 T HA 0.446 4.769 4.350 -0.045 0.000 0.285 10 T C -0.859 173.850 174.700 0.015 0.000 0.991 10 T CA -0.787 61.304 62.100 -0.014 0.000 0.966 10 T CB 1.623 70.482 68.868 -0.014 0.000 0.962 10 T HN 0.497 nan 8.240 nan 0.000 0.438 11 S N 2.445 118.250 115.700 0.176 0.000 2.605 11 S HA 0.683 5.126 4.470 -0.045 0.000 0.308 11 S C -0.866 173.870 174.600 0.228 0.000 1.113 11 S CA -0.541 57.833 58.200 0.290 0.000 1.049 11 S CB 0.569 64.029 63.200 0.434 0.000 1.001 11 S HN 0.496 nan 8.310 nan 0.000 0.480 12 V N 4.986 125.011 119.914 0.184 0.000 2.407 12 V HA 0.470 4.563 4.120 -0.045 0.000 0.291 12 V C 0.292 176.468 176.094 0.137 0.000 1.018 12 V CA -0.923 61.462 62.300 0.142 0.000 0.842 12 V CB 1.451 33.326 31.823 0.087 0.000 0.996 12 V HN 0.974 nan 8.190 nan 0.000 0.426 13 S N 5.095 120.884 115.700 0.149 0.000 2.579 13 S HA 0.515 4.958 4.470 -0.045 0.000 0.275 13 S C 0.036 174.691 174.600 0.092 0.000 1.345 13 S CA -0.583 57.697 58.200 0.133 0.000 1.031 13 S CB 0.664 63.964 63.200 0.167 0.000 0.892 13 S HN 0.729 nan 8.310 nan 0.000 0.529 14 R N 1.380 121.927 120.500 0.078 0.000 2.639 14 R HA 0.302 4.615 4.340 -0.045 0.000 0.273 14 R C -3.067 173.263 176.300 0.049 0.000 1.732 14 R CA -1.652 54.481 56.100 0.054 0.000 1.586 14 R CB 1.005 31.334 30.300 0.048 0.000 1.263 14 R HN 0.455 nan 8.270 nan 0.000 0.615 15 P HA -0.090 nan 4.420 nan 0.000 0.260 15 P C 1.002 178.322 177.300 0.034 0.000 1.172 15 P CA 1.412 64.540 63.100 0.047 0.000 0.760 15 P CB 0.726 32.456 31.700 0.049 0.000 0.773 16 G N 3.757 112.576 108.800 0.031 0.000 2.377 16 G HA2 -0.346 3.587 3.960 -0.045 0.000 0.250 16 G HA3 -0.346 3.587 3.960 -0.045 0.000 0.250 16 G C 0.640 175.554 174.900 0.023 0.000 1.039 16 G CA -0.135 44.979 45.100 0.024 0.000 0.625 16 G HN 0.590 nan 8.290 nan 0.000 0.526 17 R N 1.179 121.694 120.500 0.026 0.000 3.351 17 R HA 0.481 4.794 4.340 -0.045 0.000 0.296 17 R C 1.351 177.668 176.300 0.029 0.000 1.427 17 R CA 0.386 56.500 56.100 0.024 0.000 1.257 17 R CB -0.111 30.202 30.300 0.022 0.000 1.378 17 R HN 1.408 nan 8.270 nan 0.000 0.610 18 G N 1.363 110.181 108.800 0.029 0.000 2.645 18 G HA2 -0.268 3.665 3.960 -0.045 0.000 0.239 18 G HA3 -0.268 3.665 3.960 -0.045 0.000 0.239 18 G C -0.404 174.521 174.900 0.042 0.000 1.331 18 G CA -0.724 44.395 45.100 0.032 0.000 0.890 18 G HN 0.321 nan 8.290 nan 0.000 0.572 19 E N 1.058 121.286 120.200 0.047 0.000 2.409 19 E HA 0.354 4.677 4.350 -0.045 0.000 0.257 19 E C -2.005 174.642 176.600 0.079 0.000 1.150 19 E CA -1.059 55.377 56.400 0.059 0.000 0.942 19 E CB -0.291 29.444 29.700 0.057 0.000 0.979 19 E HN 0.332 nan 8.360 nan 0.000 0.447 20 P HA 0.069 nan 4.420 nan 0.000 0.269 20 P C -0.141 177.252 177.300 0.156 0.000 1.215 20 P CA -0.035 63.142 63.100 0.128 0.000 0.780 20 P CB 0.466 32.259 31.700 0.155 0.000 0.898 21 R N 2.083 122.671 120.500 0.148 0.000 2.442 21 R HA 0.317 4.630 4.340 -0.045 0.000 0.291 21 R C -1.177 175.275 176.300 0.253 0.000 1.069 21 R CA -0.121 56.073 56.100 0.158 0.000 1.022 21 R CB -0.154 30.201 30.300 0.092 0.000 0.976 21 R HN 0.373 nan 8.270 nan 0.000 0.443 22 F N 6.435 126.455 119.950 0.117 0.000 2.507 22 F HA 0.504 5.005 4.527 -0.042 0.000 0.328 22 F C -1.174 174.742 175.800 0.193 0.000 1.136 22 F CA -0.873 57.216 58.000 0.149 0.000 0.930 22 F CB 1.000 40.108 39.000 0.180 0.000 1.166 22 F HN 0.332 nan 8.300 nan 0.000 0.436 23 I N 5.457 125.728 120.570 -0.498 0.000 2.498 23 I HA 0.699 4.842 4.170 -0.045 0.000 0.290 23 I C -0.824 174.965 176.117 -0.546 0.000 1.032 23 I CA -0.979 60.107 61.300 -0.356 0.000 1.073 23 I CB 1.937 39.831 38.000 -0.177 0.000 1.251 23 I HN 0.740 nan 8.210 nan 0.000 0.426 24 A N 6.112 128.742 122.820 -0.316 0.000 2.371 24 A HA 0.872 5.165 4.320 -0.045 0.000 0.311 24 A C -0.864 176.589 177.584 -0.218 0.000 1.068 24 A CA -0.566 51.272 52.037 -0.332 0.000 0.744 24 A CB 1.835 20.735 19.000 -0.166 0.000 1.239 24 A HN 0.603 nan 8.150 nan 0.000 0.435 25 V N -0.383 119.379 119.914 -0.254 0.000 2.876 25 V HA 1.000 5.093 4.120 -0.045 0.000 0.312 25 V C -0.021 175.974 176.094 -0.165 0.000 1.085 25 V CA -0.040 62.138 62.300 -0.204 0.000 0.945 25 V CB 1.560 33.293 31.823 -0.150 0.000 1.017 25 V HN 1.553 nan 8.190 nan 0.000 0.428 26 G N 2.044 110.587 108.800 -0.428 0.000 2.495 26 G HA2 0.730 4.663 3.960 -0.045 0.000 0.318 26 G HA3 0.730 4.663 3.960 -0.045 0.000 0.318 26 G C -2.004 172.606 174.900 -0.484 0.000 1.257 26 G CA -0.715 44.012 45.100 -0.621 0.000 0.962 26 G HN 0.751 nan 8.290 nan 0.000 0.483 27 Y N 0.165 120.541 120.300 0.126 0.000 2.477 27 Y HA 0.499 5.019 4.550 -0.050 0.000 0.347 27 Y C -0.159 175.989 175.900 0.413 0.000 0.981 27 Y CA -0.844 57.483 58.100 0.378 0.000 1.033 27 Y CB 2.987 41.626 38.460 0.297 0.000 1.245 27 Y HN 0.362 nan 8.280 nan 0.000 0.455 28 V N 4.261 124.496 119.914 0.535 0.000 2.357 28 V HA 0.279 4.372 4.120 -0.045 0.000 0.284 28 V C -0.256 176.046 176.094 0.347 0.000 1.018 28 V CA -0.656 61.819 62.300 0.292 0.000 0.841 28 V CB 0.609 32.480 31.823 0.080 0.000 0.991 28 V HN 0.986 nan 8.190 nan 0.000 0.437 29 D N 3.466 124.043 120.400 0.294 0.000 3.845 29 D HA -0.231 4.383 4.640 -0.045 0.000 0.144 29 D C 0.565 177.049 176.300 0.306 0.000 0.889 29 D CA 1.718 55.878 54.000 0.267 0.000 1.096 29 D CB -0.373 40.609 40.800 0.304 0.000 0.515 29 D HN 0.672 nan 8.370 nan 0.000 0.525 30 D N 0.557 121.176 120.400 0.366 0.000 2.368 30 D HA 0.151 4.764 4.640 -0.045 0.000 0.218 30 D C -0.283 176.460 176.300 0.738 0.000 1.112 30 D CA 0.478 54.740 54.000 0.436 0.000 0.834 30 D CB 0.218 41.170 40.800 0.253 0.000 0.953 30 D HN 0.075 nan 8.370 nan 0.000 0.505 31 T N 0.896 115.874 114.554 0.707 0.000 2.772 31 T HA 0.180 4.504 4.350 -0.045 0.000 0.288 31 T C 0.064 175.051 174.700 0.479 0.000 0.994 31 T CA -0.579 61.868 62.100 0.579 0.000 0.951 31 T CB 2.374 71.539 68.868 0.494 0.000 0.933 31 T HN -0.046 nan 8.240 nan 0.000 0.447 32 Q N 2.450 122.329 119.800 0.131 0.000 2.364 32 Q HA 0.276 4.589 4.340 -0.045 0.000 0.267 32 Q C -0.199 175.750 176.000 -0.084 0.000 0.999 32 Q CA 0.017 55.565 55.803 -0.425 0.000 0.886 32 Q CB 0.320 28.663 28.738 -0.659 0.000 1.243 32 Q HN 0.839 nan 8.270 nan 0.000 0.415 33 F N 1.908 121.680 119.950 -0.296 0.000 2.883 33 F HA 0.276 4.773 4.527 -0.051 0.000 0.351 33 F C -0.616 175.056 175.800 -0.213 0.000 0.970 33 F CA -0.383 57.408 58.000 -0.348 0.000 1.130 33 F CB 0.201 38.932 39.000 -0.448 0.000 1.015 33 F HN 0.203 nan 8.300 nan 0.000 0.585 34 V N 0.874 120.173 119.914 -1.024 0.000 3.126 34 V HA 0.980 5.073 4.120 -0.045 0.000 0.314 34 V C -0.958 174.910 176.094 -0.376 0.000 1.138 34 V CA -1.055 60.881 62.300 -0.607 0.000 1.034 34 V CB 1.734 33.130 31.823 -0.711 0.000 1.075 34 V HN 0.682 nan 8.190 nan 0.000 0.442 35 R N 1.175 121.581 120.500 -0.158 0.000 3.513 35 R HA 0.619 4.932 4.340 -0.045 0.000 0.243 35 R C -2.329 173.991 176.300 0.034 0.000 1.033 35 R CA -0.464 55.570 56.100 -0.110 0.000 1.083 35 R CB 0.185 30.386 30.300 -0.165 0.000 1.246 35 R HN 1.113 nan 8.270 nan 0.000 0.526 36 F N 2.499 122.377 119.950 -0.120 0.000 2.561 36 F HA 0.576 5.076 4.527 -0.045 0.000 0.313 36 F C -1.441 174.315 175.800 -0.073 0.000 1.126 36 F CA -0.599 57.366 58.000 -0.058 0.000 0.918 36 F CB 2.281 41.292 39.000 0.019 0.000 1.199 36 F HN 0.693 nan 8.300 nan 0.000 0.444 37 D N 3.164 123.174 120.400 -0.649 0.000 2.462 37 D HA 0.152 4.765 4.640 -0.045 0.000 0.245 37 D C 0.750 176.738 176.300 -0.519 0.000 1.122 37 D CA 0.072 53.833 54.000 -0.398 0.000 0.864 37 D CB 2.007 42.652 40.800 -0.258 0.000 1.098 37 D HN 0.613 nan 8.370 nan 0.000 0.541 38 S N 2.415 118.043 115.700 -0.120 0.000 2.465 38 S HA -0.182 4.261 4.470 -0.045 0.000 0.241 38 S C 0.917 175.501 174.600 -0.026 0.000 1.000 38 S CA 0.936 59.179 58.200 0.072 0.000 0.964 38 S CB 0.141 63.541 63.200 0.334 0.000 0.763 38 S HN 0.338 nan 8.310 nan 0.000 0.512 39 D N 1.634 121.992 120.400 -0.071 0.000 2.354 39 D HA 0.453 5.066 4.640 -0.045 0.000 0.209 39 D C 0.917 177.157 176.300 -0.100 0.000 1.015 39 D CA 0.555 54.520 54.000 -0.058 0.000 0.867 39 D CB 0.132 40.908 40.800 -0.039 0.000 0.933 39 D HN 0.600 nan 8.370 nan 0.000 0.520 40 A N 0.352 123.066 122.820 -0.176 0.000 2.346 40 A HA 0.523 4.816 4.320 -0.045 0.000 0.252 40 A C 1.525 179.022 177.584 -0.145 0.000 1.089 40 A CA 0.383 52.310 52.037 -0.182 0.000 0.797 40 A CB 0.493 19.334 19.000 -0.265 0.000 1.047 40 A HN 0.138 nan 8.150 nan 0.000 0.494 41 A N 0.298 123.048 122.820 -0.117 0.000 1.898 41 A HA 0.029 4.322 4.320 -0.045 0.000 0.214 41 A C 2.419 179.956 177.584 -0.079 0.000 1.183 41 A CA 1.954 53.942 52.037 -0.082 0.000 0.622 41 A CB -1.241 17.719 19.000 -0.068 0.000 0.824 41 A HN 1.627 nan 8.150 nan 0.000 0.444 42 S N -1.636 114.003 115.700 -0.103 0.000 2.370 42 S HA -0.243 4.200 4.470 -0.045 0.000 0.226 42 S C 0.982 175.560 174.600 -0.037 0.000 1.033 42 S CA 1.456 59.609 58.200 -0.077 0.000 1.011 42 S CB -0.371 62.769 63.200 -0.101 0.000 0.852 42 S HN 0.546 nan 8.310 nan 0.000 0.457 43 Q N -0.014 119.743 119.800 -0.072 0.000 2.494 43 Q HA -0.128 4.185 4.340 -0.045 0.000 0.266 43 Q C -0.477 175.675 176.000 0.253 0.000 1.053 43 Q CA 1.085 56.924 55.803 0.059 0.000 1.029 43 Q CB -1.674 27.122 28.738 0.096 0.000 1.423 43 Q HN 0.792 nan 8.270 nan 0.000 0.516 44 R N -0.691 119.914 120.500 0.174 0.000 2.795 44 R HA 0.590 4.903 4.340 -0.045 0.000 0.275 44 R C 0.048 176.556 176.300 0.347 0.000 0.981 44 R CA -1.196 55.068 56.100 0.273 0.000 0.917 44 R CB 1.051 31.419 30.300 0.112 0.000 1.202 44 R HN 0.072 nan 8.270 nan 0.000 0.469 45 M N 1.673 121.529 119.600 0.427 0.000 2.249 45 M HA 0.053 4.506 4.480 -0.045 0.000 0.340 45 M C -0.747 175.665 176.300 0.188 0.000 1.166 45 M CA 1.287 56.831 55.300 0.407 0.000 1.115 45 M CB 0.389 33.223 32.600 0.391 0.000 1.606 45 M HN 0.437 nan 8.290 nan 0.000 0.448 46 E N 5.418 125.649 120.200 0.052 0.000 2.317 46 E HA 0.501 4.824 4.350 -0.045 0.000 0.270 46 E C -2.583 173.883 176.600 -0.224 0.000 0.885 46 E CA -2.118 54.114 56.400 -0.280 0.000 0.760 46 E CB 1.528 31.093 29.700 -0.226 0.000 1.227 46 E HN 0.475 nan 8.360 nan 0.000 0.434 47 P HA 0.108 nan 4.420 nan 0.000 0.271 47 P C -0.293 176.917 177.300 -0.151 0.000 1.216 47 P CA -0.228 62.809 63.100 -0.104 0.000 0.776 47 P CB 0.864 32.459 31.700 -0.174 0.000 0.881 48 R N 0.628 121.035 120.500 -0.156 0.000 2.569 48 R HA 0.516 4.829 4.340 -0.045 0.000 0.422 48 R C -0.123 176.048 176.300 -0.216 0.000 0.980 48 R CA -0.303 55.684 56.100 -0.188 0.000 1.164 48 R CB 0.732 30.906 30.300 -0.209 0.000 1.520 48 R HN 0.560 nan 8.270 nan 0.000 0.567 49 A N 0.723 123.351 122.820 -0.320 0.000 2.515 49 A HA 0.643 4.936 4.320 -0.045 0.000 0.298 49 A C -2.312 174.985 177.584 -0.479 0.000 1.059 49 A CA -1.238 50.509 52.037 -0.484 0.000 0.698 49 A CB 2.032 20.432 19.000 -1.001 0.000 1.289 49 A HN -0.193 nan 8.150 nan 0.000 0.404 50 P HA -0.117 nan 4.420 nan 0.000 0.217 50 P C 1.230 178.491 177.300 -0.065 0.000 1.150 50 P CA 1.493 64.527 63.100 -0.109 0.000 0.832 50 P CB -0.032 31.681 31.700 0.022 0.000 0.787 51 W N -1.556 119.771 121.300 0.045 0.000 3.077 51 W HA 0.216 4.840 4.660 -0.060 0.000 0.245 51 W C 0.891 177.446 176.519 0.059 0.000 1.316 51 W CA -0.071 57.300 57.345 0.043 0.000 1.537 51 W CB -0.977 28.497 29.460 0.024 0.000 1.131 51 W HN -0.051 nan 8.180 nan 0.000 0.695 52 I N 0.855 121.267 120.570 -0.265 0.000 4.181 52 I HA 0.063 4.206 4.170 -0.045 0.000 0.331 52 I C 2.127 178.331 176.117 0.144 0.000 1.312 52 I CA 0.498 61.718 61.300 -0.134 0.000 1.146 52 I CB -0.003 37.765 38.000 -0.386 0.000 1.074 52 I HN -0.206 nan 8.210 nan 0.000 0.402 53 E N 0.351 120.611 120.200 0.099 0.000 2.160 53 E HA -0.227 4.096 4.350 -0.045 0.000 0.195 53 E C 0.921 177.674 176.600 0.256 0.000 0.991 53 E CA 1.034 57.534 56.400 0.166 0.000 0.810 53 E CB -0.050 29.667 29.700 0.027 0.000 0.742 53 E HN 0.606 nan 8.360 nan 0.000 0.466 54 Q N 0.108 120.027 119.800 0.198 0.000 2.211 54 Q HA 0.031 4.344 4.340 -0.045 0.000 0.231 54 Q C 0.809 176.918 176.000 0.182 0.000 0.865 54 Q CA -0.167 55.747 55.803 0.185 0.000 0.997 54 Q CB 0.689 29.503 28.738 0.126 0.000 1.101 54 Q HN 0.045 nan 8.270 nan 0.000 0.468 55 E N 1.207 121.520 120.200 0.187 0.000 2.150 55 E HA -0.019 4.304 4.350 -0.045 0.000 0.193 55 E C 0.576 177.221 176.600 0.075 0.000 0.985 55 E CA 1.236 57.630 56.400 -0.010 0.000 0.814 55 E CB 0.179 29.567 29.700 -0.520 0.000 0.752 55 E HN 0.451 nan 8.360 nan 0.000 0.466 56 G N -1.249 107.682 108.800 0.219 0.000 2.459 56 G HA2 -0.124 3.809 3.960 -0.045 0.000 0.685 56 G HA3 -0.124 3.809 3.960 -0.045 0.000 0.685 56 G C -2.122 172.968 174.900 0.318 0.000 1.303 56 G CA -0.389 44.855 45.100 0.239 0.000 0.907 56 G HN -0.044 nan 8.290 nan 0.000 0.632 57 P HA -0.056 nan 4.420 nan 0.000 0.217 57 P C 1.341 178.772 177.300 0.218 0.000 1.150 57 P CA 1.669 64.933 63.100 0.273 0.000 0.832 57 P CB 0.260 32.067 31.700 0.178 0.000 0.787 58 E N -0.043 120.254 120.200 0.161 0.000 2.051 58 E HA -0.227 4.097 4.350 -0.045 0.000 0.192 58 E C 2.182 178.823 176.600 0.069 0.000 0.991 58 E CA 1.268 57.734 56.400 0.111 0.000 0.799 58 E CB -1.424 28.339 29.700 0.106 0.000 0.748 58 E HN 0.208 nan 8.360 nan 0.000 0.449 59 Y N -0.740 119.508 120.300 -0.086 0.000 2.097 59 Y HA -0.239 4.284 4.550 -0.044 0.000 0.282 59 Y C 1.937 177.667 175.900 -0.283 0.000 1.152 59 Y CA 2.456 60.384 58.100 -0.286 0.000 1.136 59 Y CB -0.561 37.617 38.460 -0.471 0.000 0.975 59 Y HN 0.133 nan 8.280 nan 0.000 0.498 60 W N 0.462 121.872 121.300 0.182 0.000 2.388 60 W HA -0.133 4.498 4.660 -0.048 0.000 0.294 60 W C 2.144 178.661 176.519 -0.003 0.000 1.212 60 W CA 0.811 58.210 57.345 0.089 0.000 1.271 60 W CB -0.360 29.189 29.460 0.150 0.000 1.126 60 W HN 0.039 nan 8.180 nan 0.000 0.535 61 D N -0.370 120.157 120.400 0.212 0.000 2.117 61 D HA -0.131 4.483 4.640 -0.045 0.000 0.197 61 D C 2.375 178.686 176.300 0.018 0.000 0.987 61 D CA 1.826 55.892 54.000 0.110 0.000 0.829 61 D CB -1.042 39.812 40.800 0.091 0.000 0.961 61 D HN 0.197 nan 8.370 nan 0.000 0.460 62 G N 0.794 109.556 108.800 -0.063 0.000 2.404 62 G HA2 -0.212 3.721 3.960 -0.045 0.000 0.215 62 G HA3 -0.212 3.721 3.960 -0.045 0.000 0.215 62 G C 1.510 176.294 174.900 -0.194 0.000 1.174 62 G CA 0.388 45.405 45.100 -0.139 0.000 0.780 62 G HN 0.128 nan 8.290 nan 0.000 0.537 63 E N 0.535 120.553 120.200 -0.303 0.000 2.150 63 E HA -0.074 4.249 4.350 -0.045 0.000 0.193 63 E C 2.714 179.245 176.600 -0.116 0.000 0.985 63 E CA 1.130 57.364 56.400 -0.277 0.000 0.814 63 E CB -0.723 28.747 29.700 -0.384 0.000 0.752 63 E HN 0.312 nan 8.360 nan 0.000 0.466 64 T N 1.160 115.707 114.554 -0.013 0.000 2.708 64 T HA -0.154 4.170 4.350 -0.045 0.000 0.266 64 T C 1.934 176.611 174.700 -0.039 0.000 1.037 64 T CA 1.390 63.510 62.100 0.033 0.000 1.146 64 T CB -0.073 68.869 68.868 0.123 0.000 0.865 64 T HN 0.158 nan 8.240 nan 0.000 0.435 65 R N 1.144 121.623 120.500 -0.035 0.000 2.080 65 R HA -0.118 4.195 4.340 -0.045 0.000 0.236 65 R C 2.305 178.565 176.300 -0.067 0.000 1.137 65 R CA 1.660 57.734 56.100 -0.043 0.000 0.943 65 R CB -0.115 30.164 30.300 -0.035 0.000 0.846 65 R HN 0.327 nan 8.270 nan 0.000 0.431 66 K N -0.139 120.213 120.400 -0.080 0.000 2.057 66 K HA -0.102 4.191 4.320 -0.045 0.000 0.207 66 K C 2.034 178.618 176.600 -0.028 0.000 1.049 66 K CA 1.346 57.606 56.287 -0.045 0.000 0.931 66 K CB -0.274 32.184 32.500 -0.071 0.000 0.714 66 K HN 0.081 nan 8.250 nan 0.000 0.440 67 V N 1.860 121.664 119.914 -0.183 0.000 2.515 67 V HA -0.235 3.858 4.120 -0.045 0.000 0.250 67 V C 1.831 177.745 176.094 -0.300 0.000 1.058 67 V CA 1.715 63.844 62.300 -0.285 0.000 1.064 67 V CB -0.203 31.393 31.823 -0.378 0.000 0.675 67 V HN 0.252 nan 8.190 nan 0.000 0.461 68 K N -0.072 120.161 120.400 -0.278 0.000 2.097 68 K HA -0.084 4.209 4.320 -0.045 0.000 0.206 68 K C 2.218 178.711 176.600 -0.178 0.000 1.049 68 K CA 1.401 57.553 56.287 -0.225 0.000 0.933 68 K CB -0.378 32.059 32.500 -0.106 0.000 0.717 68 K HN 0.554 nan 8.250 nan 0.000 0.442 69 A N 0.758 123.515 122.820 -0.106 0.000 1.930 69 A HA -0.174 4.119 4.320 -0.045 0.000 0.217 69 A C 1.613 179.112 177.584 -0.140 0.000 1.175 69 A CA 1.438 53.413 52.037 -0.103 0.000 0.627 69 A CB -0.643 18.310 19.000 -0.078 0.000 0.815 69 A HN 0.270 nan 8.150 nan 0.000 0.443 70 H N -0.781 118.130 119.070 -0.265 0.000 2.387 70 H HA -0.075 4.455 4.556 -0.043 0.000 0.299 70 H C 2.602 177.632 175.328 -0.496 0.000 1.090 70 H CA 1.606 57.496 56.048 -0.264 0.000 1.332 70 H CB -0.172 29.436 29.762 -0.257 0.000 1.386 70 H HN 0.506 nan 8.280 nan 0.000 0.516 71 S N -0.348 114.886 115.700 -0.777 0.000 2.368 71 S HA -0.167 4.276 4.470 -0.045 0.000 0.225 71 S C 1.947 176.287 174.600 -0.435 0.000 1.030 71 S CA 1.051 58.561 58.200 -1.149 0.000 0.999 71 S CB 0.041 62.771 63.200 -0.782 0.000 0.844 71 S HN 0.357 nan 8.310 nan 0.000 0.459 72 Q N 0.439 120.084 119.800 -0.257 0.000 2.123 72 Q HA 0.002 4.315 4.340 -0.045 0.000 0.199 72 Q C 2.371 178.303 176.000 -0.114 0.000 0.966 72 Q CA 1.516 57.235 55.803 -0.141 0.000 0.845 72 Q CB -1.393 27.279 28.738 -0.111 0.000 0.907 72 Q HN 0.517 nan 8.270 nan 0.000 0.439 73 T N 0.949 115.422 114.554 -0.135 0.000 2.708 73 T HA -0.137 4.186 4.350 -0.045 0.000 0.266 73 T C 1.636 176.269 174.700 -0.111 0.000 1.037 73 T CA 1.201 63.219 62.100 -0.138 0.000 1.146 73 T CB -0.232 68.516 68.868 -0.200 0.000 0.865 73 T HN 0.393 nan 8.240 nan 0.000 0.435 74 H N 0.435 119.453 119.070 -0.088 0.000 2.389 74 H HA 0.057 4.587 4.556 -0.044 0.000 0.299 74 H C 2.659 177.998 175.328 0.018 0.000 1.081 74 H CA 1.076 57.141 56.048 0.028 0.000 1.345 74 H CB -0.017 29.807 29.762 0.103 0.000 1.393 74 H HN 0.219 nan 8.280 nan 0.000 0.520 75 R N 0.968 121.511 120.500 0.072 0.000 2.091 75 R HA -0.106 4.207 4.340 -0.045 0.000 0.238 75 R C 2.168 178.469 176.300 0.002 0.000 1.136 75 R CA 1.243 57.369 56.100 0.042 0.000 0.959 75 R CB -0.046 30.257 30.300 0.005 0.000 0.856 75 R HN 0.064 nan 8.270 nan 0.000 0.437 76 V N 1.173 121.064 119.914 -0.037 0.000 2.548 76 V HA -0.171 3.922 4.120 -0.045 0.000 0.249 76 V C 1.548 177.575 176.094 -0.112 0.000 1.055 76 V CA 1.739 63.996 62.300 -0.072 0.000 1.065 76 V CB -0.387 31.386 31.823 -0.083 0.000 0.681 76 V HN 0.302 nan 8.190 nan 0.000 0.462 77 D N 0.290 120.625 120.400 -0.109 0.000 2.144 77 D HA -0.107 4.506 4.640 -0.045 0.000 0.199 77 D C 2.158 178.342 176.300 -0.193 0.000 0.984 77 D CA 1.043 54.937 54.000 -0.177 0.000 0.834 77 D CB -0.194 40.526 40.800 -0.133 0.000 0.955 77 D HN 0.322 nan 8.370 nan 0.000 0.465 78 L N 0.451 121.638 121.223 -0.061 0.000 2.042 78 L HA -0.118 4.196 4.340 -0.045 0.000 0.210 78 L C 2.512 179.325 176.870 -0.095 0.000 1.076 78 L CA 1.530 56.360 54.840 -0.017 0.000 0.749 78 L CB -0.632 41.486 42.059 0.098 0.000 0.893 78 L HN 0.110 nan 8.230 nan 0.000 0.432 79 G N -1.180 107.560 108.800 -0.100 0.000 2.394 79 G HA2 -0.197 3.736 3.960 -0.045 0.000 0.215 79 G HA3 -0.197 3.736 3.960 -0.045 0.000 0.215 79 G C 1.554 176.323 174.900 -0.218 0.000 1.165 79 G CA 1.073 46.103 45.100 -0.117 0.000 0.784 79 G HN 0.277 nan 8.290 nan 0.000 0.535 80 T N 1.630 115.998 114.554 -0.311 0.000 2.684 80 T HA -0.084 4.239 4.350 -0.045 0.000 0.267 80 T C 2.434 176.657 174.700 -0.795 0.000 1.036 80 T CA 1.105 62.886 62.100 -0.532 0.000 1.148 80 T CB -0.263 68.265 68.868 -0.567 0.000 0.863 80 T HN 0.137 nan 8.240 nan 0.000 0.436 81 L N 0.350 121.161 121.223 -0.687 0.000 2.056 81 L HA -0.046 4.267 4.340 -0.045 0.000 0.207 81 L C 3.006 179.720 176.870 -0.259 0.000 1.078 81 L CA 1.053 55.514 54.840 -0.631 0.000 0.749 81 L CB -0.485 40.953 42.059 -1.036 0.000 0.901 81 L HN 0.084 nan 8.230 nan 0.000 0.433 82 R N 0.568 120.929 120.500 -0.233 0.000 2.103 82 R HA -0.175 4.139 4.340 -0.045 0.000 0.242 82 R C 2.146 178.435 176.300 -0.018 0.000 1.142 82 R CA 1.849 57.896 56.100 -0.087 0.000 0.960 82 R CB -0.793 29.455 30.300 -0.086 0.000 0.858 82 R HN 0.452 nan 8.270 nan 0.000 0.439 83 G N -0.659 108.083 108.800 -0.096 0.000 2.408 83 G HA2 -0.244 3.689 3.960 -0.045 0.000 0.217 83 G HA3 -0.244 3.689 3.960 -0.045 0.000 0.217 83 G C 1.157 176.093 174.900 0.059 0.000 1.150 83 G CA 0.365 45.440 45.100 -0.042 0.000 0.776 83 G HN 0.295 nan 8.290 nan 0.000 0.542 84 Y N -0.285 119.945 120.300 -0.117 0.000 2.224 84 Y HA -0.009 4.514 4.550 -0.045 0.000 0.289 84 Y C 1.887 177.590 175.900 -0.329 0.000 1.146 84 Y CA 0.101 58.046 58.100 -0.258 0.000 1.182 84 Y CB -0.555 37.678 38.460 -0.379 0.000 0.983 84 Y HN 0.348 nan 8.280 nan 0.000 0.524 85 Y N -0.746 119.637 120.300 0.139 0.000 2.507 85 Y HA 0.165 4.689 4.550 -0.044 0.000 0.254 85 Y C 0.742 176.688 175.900 0.077 0.000 1.171 85 Y CA -0.449 57.721 58.100 0.115 0.000 1.238 85 Y CB -0.159 38.399 38.460 0.163 0.000 1.148 85 Y HN -0.013 nan 8.280 nan 0.000 0.525 86 N N 2.165 120.957 118.700 0.155 0.000 2.669 86 N HA -0.240 4.474 4.740 -0.045 0.000 0.266 86 N C -0.970 174.612 175.510 0.119 0.000 1.024 86 N CA 0.608 53.721 53.050 0.104 0.000 0.766 86 N CB -0.749 37.785 38.487 0.078 0.000 0.898 86 N HN 0.514 nan 8.380 nan 0.000 0.548 87 Q N -0.202 119.667 119.800 0.116 0.000 2.248 87 Q HA 0.492 4.805 4.340 -0.045 0.000 0.263 87 Q C 0.425 176.493 176.000 0.112 0.000 1.007 87 Q CA -0.644 55.233 55.803 0.123 0.000 0.877 87 Q CB 1.148 29.946 28.738 0.100 0.000 1.315 87 Q HN 0.554 nan 8.270 nan 0.000 0.454 88 S N -0.049 115.731 115.700 0.133 0.000 2.569 88 S HA -0.066 4.377 4.470 -0.045 0.000 0.274 88 S C 0.615 175.289 174.600 0.123 0.000 1.353 88 S CA -0.007 58.258 58.200 0.109 0.000 1.023 88 S CB 0.401 63.658 63.200 0.095 0.000 0.876 88 S HN 0.761 nan 8.310 nan 0.000 0.540 89 E N 0.559 120.811 120.200 0.087 0.000 2.478 89 E HA 0.205 4.528 4.350 -0.045 0.000 0.194 89 E C 1.419 178.069 176.600 0.084 0.000 1.045 89 E CA 0.489 56.938 56.400 0.082 0.000 0.868 89 E CB -0.170 29.562 29.700 0.053 0.000 0.885 89 E HN 0.746 nan 8.360 nan 0.000 0.505 90 A N 1.709 124.575 122.820 0.078 0.000 2.220 90 A HA 0.281 4.574 4.320 -0.045 0.000 0.211 90 A C 1.331 178.943 177.584 0.047 0.000 1.176 90 A CA 0.372 52.441 52.037 0.055 0.000 0.834 90 A CB 0.104 19.127 19.000 0.038 0.000 0.868 90 A HN 0.228 nan 8.150 nan 0.000 0.488 91 G N -0.242 108.599 108.800 0.069 0.000 2.400 91 G HA2 0.419 4.352 3.960 -0.045 0.000 0.301 91 G HA3 0.419 4.352 3.960 -0.045 0.000 0.301 91 G C -0.092 174.771 174.900 -0.061 0.000 1.154 91 G CA 0.113 45.200 45.100 -0.021 0.000 0.852 91 G HN 0.175 nan 8.290 nan 0.000 0.511 92 S N 0.667 116.271 115.700 -0.161 0.000 2.548 92 S HA 0.432 4.875 4.470 -0.045 0.000 0.277 92 S C -0.315 174.078 174.600 -0.344 0.000 1.315 92 S CA -0.411 57.715 58.200 -0.124 0.000 1.050 92 S CB 0.140 63.294 63.200 -0.076 0.000 0.918 92 S HN 0.620 nan 8.310 nan 0.000 0.497 93 H N 0.998 120.087 119.070 0.032 0.000 2.834 93 H HA 0.539 5.068 4.556 -0.045 0.000 0.369 93 H C -0.582 174.774 175.328 0.047 0.000 1.174 93 H CA -0.599 55.448 56.048 -0.001 0.000 1.165 93 H CB 2.017 31.822 29.762 0.072 0.000 1.820 93 H HN 0.501 nan 8.280 nan 0.000 0.558 94 T N 1.686 116.312 114.554 0.120 0.000 2.812 94 T HA 0.417 4.740 4.350 -0.045 0.000 0.282 94 T C -0.795 174.058 174.700 0.254 0.000 0.990 94 T CA -0.666 61.519 62.100 0.141 0.000 0.960 94 T CB 1.075 69.975 68.868 0.053 0.000 0.948 94 T HN 0.176 nan 8.240 nan 0.000 0.438 95 V N 3.973 124.085 119.914 0.329 0.000 2.435 95 V HA 0.467 4.561 4.120 -0.045 0.000 0.290 95 V C -0.293 175.983 176.094 0.302 0.000 1.030 95 V CA -0.636 61.908 62.300 0.406 0.000 0.881 95 V CB 1.761 33.888 31.823 0.507 0.000 0.983 95 V HN 0.820 nan 8.190 nan 0.000 0.445 96 Q N 3.575 123.525 119.800 0.249 0.000 2.365 96 Q HA 0.694 5.008 4.340 -0.045 0.000 0.269 96 Q C -0.786 175.237 176.000 0.038 0.000 1.061 96 Q CA -0.751 55.148 55.803 0.160 0.000 0.816 96 Q CB 3.070 31.900 28.738 0.153 0.000 1.325 96 Q HN 0.622 nan 8.270 nan 0.000 0.446 97 R N 2.381 122.915 120.500 0.056 0.000 2.533 97 R HA 0.509 4.822 4.340 -0.045 0.000 0.288 97 R C -1.712 174.645 176.300 0.095 0.000 1.039 97 R CA -0.467 55.605 56.100 -0.048 0.000 0.909 97 R CB 1.427 31.738 30.300 0.018 0.000 1.195 97 R HN 0.535 nan 8.270 nan 0.000 0.438 98 M N 5.766 125.367 119.600 0.002 0.000 2.263 98 M HA 0.352 4.805 4.480 -0.045 0.000 0.295 98 M C -2.009 174.334 176.300 0.073 0.000 1.028 98 M CA -0.685 54.550 55.300 -0.110 0.000 0.921 98 M CB 1.661 34.163 32.600 -0.164 0.000 1.601 98 M HN 0.716 nan 8.290 nan 0.000 0.440 99 Y N 1.858 122.252 120.300 0.157 0.000 2.615 99 Y HA 0.951 5.475 4.550 -0.043 0.000 0.341 99 Y C -0.549 175.515 175.900 0.273 0.000 1.089 99 Y CA -0.719 57.558 58.100 0.295 0.000 1.049 99 Y CB 1.184 39.890 38.460 0.411 0.000 1.296 99 Y HN 0.874 nan 8.280 nan 0.000 0.470 100 G N -0.634 108.348 108.800 0.303 0.000 2.321 100 G HA2 0.517 4.450 3.960 -0.045 0.000 0.296 100 G HA3 0.517 4.450 3.960 -0.045 0.000 0.296 100 G C -1.695 172.894 174.900 -0.518 0.000 1.287 100 G CA -0.404 44.739 45.100 0.072 0.000 0.846 100 G HN 1.659 nan 8.290 nan 0.000 0.508 101 c N -0.854 117.589 118.600 -0.263 0.000 3.086 101 c HA 0.898 5.442 4.570 -0.045 0.000 0.311 101 c C -1.450 172.585 174.090 -0.091 0.000 1.260 101 c CA -1.220 54.957 56.329 -0.253 0.000 1.426 101 c CB 1.616 44.100 42.510 -0.043 0.000 1.826 101 c HN 0.767 nan 8.230 nan 0.000 0.474 102 D N 0.807 121.119 120.400 -0.147 0.000 2.340 102 D HA 0.695 5.309 4.640 -0.045 0.000 0.240 102 D C -0.286 175.903 176.300 -0.184 0.000 1.001 102 D CA -0.185 53.765 54.000 -0.083 0.000 0.888 102 D CB 2.087 42.877 40.800 -0.016 0.000 1.310 102 D HN 0.991 nan 8.370 nan 0.000 0.474 103 V N -2.034 117.832 119.914 -0.080 0.000 2.769 103 V HA 0.930 5.024 4.120 -0.045 0.000 0.312 103 V C 0.591 176.705 176.094 0.033 0.000 1.061 103 V CA -0.817 61.460 62.300 -0.037 0.000 0.931 103 V CB 1.463 33.270 31.823 -0.027 0.000 1.010 103 V HN 0.529 nan 8.190 nan 0.000 0.433 104 G N 1.515 110.358 108.800 0.071 0.000 2.588 104 G HA2 0.368 4.301 3.960 -0.045 0.000 0.278 104 G HA3 0.368 4.301 3.960 -0.045 0.000 0.278 104 G C 0.866 175.880 174.900 0.189 0.000 1.307 104 G CA 0.151 45.303 45.100 0.086 0.000 1.016 104 G HN 1.033 nan 8.290 nan 0.000 0.503 105 S N 0.392 116.172 115.700 0.133 0.000 2.402 105 S HA -0.171 4.272 4.470 -0.045 0.000 0.233 105 S C 1.808 176.523 174.600 0.190 0.000 1.030 105 S CA 1.820 60.116 58.200 0.161 0.000 1.003 105 S CB -0.232 63.006 63.200 0.064 0.000 0.813 105 S HN 0.801 nan 8.310 nan 0.000 0.477 106 D N -1.520 118.972 120.400 0.153 0.000 2.340 106 D HA -0.071 4.542 4.640 -0.045 0.000 0.220 106 D C -0.134 176.311 176.300 0.241 0.000 1.039 106 D CA -0.090 53.963 54.000 0.089 0.000 0.866 106 D CB -0.459 40.374 40.800 0.056 0.000 0.913 106 D HN 0.409 nan 8.370 nan 0.000 0.523 107 W N 0.697 122.020 121.300 0.039 0.000 2.829 107 W HA -0.225 4.407 4.660 -0.047 0.000 0.293 107 W C -0.200 176.340 176.519 0.034 0.000 1.133 107 W CA -0.631 56.736 57.345 0.037 0.000 0.572 107 W CB -2.432 27.034 29.460 0.010 0.000 2.175 107 W HN 0.060 nan 8.180 nan 0.000 1.311 108 R N 0.232 120.871 120.500 0.231 0.000 2.457 108 R HA 0.398 4.711 4.340 -0.045 0.000 0.284 108 R C 0.413 176.811 176.300 0.163 0.000 1.024 108 R CA -1.117 55.089 56.100 0.176 0.000 1.025 108 R CB 0.451 30.835 30.300 0.140 0.000 1.063 108 R HN -0.132 nan 8.270 nan 0.000 0.493 109 F N 2.233 122.207 119.950 0.040 0.000 2.623 109 F HA -0.188 4.312 4.527 -0.044 0.000 0.381 109 F C 0.700 176.522 175.800 0.037 0.000 1.081 109 F CA 0.495 58.508 58.000 0.023 0.000 1.293 109 F CB 0.476 39.479 39.000 0.005 0.000 1.006 109 F HN 0.405 nan 8.300 nan 0.000 0.578 110 L N 5.624 126.407 121.223 -0.733 0.000 2.588 110 L HA 0.396 4.709 4.340 -0.045 0.000 0.194 110 L C -0.007 176.475 176.870 -0.648 0.000 1.070 110 L CA 0.898 55.465 54.840 -0.455 0.000 0.852 110 L CB -0.189 41.730 42.059 -0.233 0.000 1.199 110 L HN 0.775 nan 8.230 nan 0.000 0.486 111 R N -1.533 118.390 120.500 -0.961 0.000 2.690 111 R HA 0.641 4.954 4.340 -0.045 0.000 0.269 111 R C -1.016 175.065 176.300 -0.365 0.000 1.037 111 R CA -0.479 55.323 56.100 -0.496 0.000 0.877 111 R CB 0.617 30.894 30.300 -0.038 0.000 1.255 111 R HN 0.059 nan 8.270 nan 0.000 0.467 112 G N 0.690 109.559 108.800 0.115 0.000 2.569 112 G HA2 0.758 4.691 3.960 -0.045 0.000 0.300 112 G HA3 0.758 4.691 3.960 -0.045 0.000 0.300 112 G C -1.725 173.247 174.900 0.120 0.000 1.269 112 G CA -0.931 44.193 45.100 0.039 0.000 0.959 112 G HN 0.622 nan 8.290 nan 0.000 0.478 113 Y N -1.447 119.008 120.300 0.258 0.000 2.592 113 Y HA 0.728 5.250 4.550 -0.046 0.000 0.334 113 Y C -1.051 175.088 175.900 0.397 0.000 1.136 113 Y CA -1.480 56.776 58.100 0.260 0.000 1.042 113 Y CB 1.853 40.425 38.460 0.187 0.000 1.325 113 Y HN 0.696 nan 8.280 nan 0.000 0.457 114 H N 2.271 121.619 119.070 0.463 0.000 3.275 114 H HA 0.320 4.850 4.556 -0.044 0.000 0.326 114 H C -1.856 173.784 175.328 0.521 0.000 1.096 114 H CA -0.409 55.939 56.048 0.500 0.000 1.579 114 H CB 1.299 31.320 29.762 0.432 0.000 1.834 114 H HN 0.987 nan 8.280 nan 0.000 0.510 115 Q N 3.997 123.959 119.800 0.271 0.000 2.309 115 Q HA 0.318 4.631 4.340 -0.045 0.000 0.264 115 Q C -1.252 174.906 176.000 0.264 0.000 1.008 115 Q CA -0.963 55.031 55.803 0.317 0.000 0.853 115 Q CB 3.053 31.939 28.738 0.245 0.000 1.314 115 Q HN 0.479 nan 8.270 nan 0.000 0.448 116 Y N -0.065 120.430 120.300 0.324 0.000 2.462 116 Y HA 0.653 5.177 4.550 -0.043 0.000 0.346 116 Y C -0.976 175.125 175.900 0.334 0.000 0.976 116 Y CA -0.651 57.655 58.100 0.344 0.000 1.044 116 Y CB 2.203 40.929 38.460 0.442 0.000 1.230 116 Y HN 0.761 nan 8.280 nan 0.000 0.455 117 A N 3.330 126.451 122.820 0.502 0.000 2.515 117 A HA 0.623 4.917 4.320 -0.045 0.000 0.298 117 A C -2.589 175.264 177.584 0.447 0.000 1.059 117 A CA -0.553 51.741 52.037 0.427 0.000 0.698 117 A CB 1.169 20.333 19.000 0.272 0.000 1.289 117 A HN 0.614 nan 8.150 nan 0.000 0.404 118 Y N 1.379 121.811 120.300 0.220 0.000 2.350 118 Y HA 0.452 4.975 4.550 -0.045 0.000 0.338 118 Y C -0.233 175.710 175.900 0.073 0.000 0.961 118 Y CA -0.965 57.197 58.100 0.104 0.000 1.100 118 Y CB 1.167 39.614 38.460 -0.021 0.000 1.179 118 Y HN 0.880 nan 8.280 nan 0.000 0.454 119 D N 4.578 124.786 120.400 -0.321 0.000 2.689 119 D HA -0.178 4.435 4.640 -0.045 0.000 0.237 119 D C 1.112 177.350 176.300 -0.102 0.000 1.148 119 D CA 1.934 55.756 54.000 -0.296 0.000 0.656 119 D CB -1.131 39.373 40.800 -0.494 0.000 1.050 119 D HN 1.259 nan 8.370 nan 0.000 0.426 120 G N -0.255 108.541 108.800 -0.006 0.000 2.143 120 G HA2 -0.340 3.593 3.960 -0.045 0.000 0.249 120 G HA3 -0.340 3.593 3.960 -0.045 0.000 0.249 120 G C 0.225 175.158 174.900 0.055 0.000 0.981 120 G CA 0.996 46.112 45.100 0.026 0.000 0.665 120 G HN 0.799 nan 8.290 nan 0.000 0.528 121 K N -0.391 120.063 120.400 0.089 0.000 2.482 121 K HA 0.612 4.905 4.320 -0.045 0.000 0.257 121 K C -1.127 175.588 176.600 0.193 0.000 0.969 121 K CA -1.168 55.190 56.287 0.117 0.000 0.842 121 K CB 1.661 34.215 32.500 0.089 0.000 1.359 121 K HN -0.109 nan 8.250 nan 0.000 0.441 122 D N 1.215 121.725 120.400 0.184 0.000 2.525 122 D HA -0.064 4.549 4.640 -0.045 0.000 0.235 122 D C -0.304 176.173 176.300 0.295 0.000 1.137 122 D CA 0.643 54.780 54.000 0.228 0.000 0.868 122 D CB 0.435 41.334 40.800 0.166 0.000 1.180 122 D HN 0.591 nan 8.370 nan 0.000 0.465 123 Y N 2.529 122.961 120.300 0.219 0.000 2.740 123 Y HA 0.361 4.884 4.550 -0.045 0.000 0.257 123 Y C 0.146 176.115 175.900 0.115 0.000 1.064 123 Y CA 0.005 58.217 58.100 0.186 0.000 1.351 123 Y CB 0.753 39.349 38.460 0.227 0.000 1.439 123 Y HN 0.412 nan 8.280 nan 0.000 0.488 124 I N 0.820 121.552 120.570 0.270 0.000 2.827 124 I HA 0.676 4.819 4.170 -0.045 0.000 0.298 124 I C -1.822 174.570 176.117 0.459 0.000 1.235 124 I CA -1.033 60.369 61.300 0.170 0.000 1.021 124 I CB 2.062 39.995 38.000 -0.110 0.000 1.259 124 I HN 0.179 nan 8.210 nan 0.000 0.427 125 A N 6.115 129.228 122.820 0.489 0.000 2.449 125 A HA 0.673 4.967 4.320 -0.045 0.000 0.302 125 A C -1.711 176.230 177.584 0.595 0.000 1.048 125 A CA -0.548 51.821 52.037 0.552 0.000 0.708 125 A CB 1.704 20.912 19.000 0.347 0.000 1.274 125 A HN 0.638 nan 8.150 nan 0.000 0.410 126 L N 1.814 123.329 121.223 0.485 0.000 2.360 126 L HA 0.340 4.653 4.340 -0.045 0.000 0.276 126 L C 0.381 177.267 176.870 0.027 0.000 1.121 126 L CA 0.306 55.126 54.840 -0.034 0.000 0.845 126 L CB 0.159 42.150 42.059 -0.114 0.000 1.143 126 L HN 0.677 nan 8.230 nan 0.000 0.452 127 K N 3.918 124.270 120.400 -0.081 0.000 2.180 127 K HA 0.082 4.375 4.320 -0.045 0.000 0.251 127 K C 0.921 177.530 176.600 0.014 0.000 1.014 127 K CA -0.295 55.992 56.287 0.000 0.000 0.913 127 K CB 0.622 33.114 32.500 -0.014 0.000 1.008 127 K HN 0.650 nan 8.250 nan 0.000 0.490 128 E N 1.260 121.493 120.200 0.056 0.000 2.171 128 E HA -0.244 4.079 4.350 -0.045 0.000 0.197 128 E C 1.091 177.731 176.600 0.068 0.000 0.997 128 E CA 1.783 58.234 56.400 0.084 0.000 0.810 128 E CB -0.083 29.665 29.700 0.080 0.000 0.738 128 E HN 0.597 nan 8.360 nan 0.000 0.467 129 D N 0.545 120.961 120.400 0.027 0.000 2.378 129 D HA -0.147 4.466 4.640 -0.045 0.000 0.222 129 D C 0.981 177.271 176.300 -0.017 0.000 0.980 129 D CA 0.350 54.358 54.000 0.014 0.000 0.907 129 D CB -0.338 40.462 40.800 0.001 0.000 0.899 129 D HN 0.219 nan 8.370 nan 0.000 0.527 130 L N -1.928 119.266 121.223 -0.048 0.000 4.429 130 L HA -0.327 3.986 4.340 -0.045 0.000 0.422 130 L C 1.187 177.954 176.870 -0.172 0.000 1.149 130 L CA 0.849 55.626 54.840 -0.104 0.000 0.972 130 L CB -1.389 40.648 42.059 -0.036 0.000 2.059 130 L HN 0.217 nan 8.230 nan 0.000 0.870 131 R N -0.977 119.419 120.500 -0.172 0.000 2.453 131 R HA 0.196 4.509 4.340 -0.045 0.000 0.233 131 R C 0.796 176.980 176.300 -0.193 0.000 0.895 131 R CA 0.775 56.793 56.100 -0.137 0.000 1.028 131 R CB 0.947 31.217 30.300 -0.050 0.000 1.255 131 R HN 0.467 nan 8.270 nan 0.000 0.571 132 S N -1.028 114.501 115.700 -0.286 0.000 2.704 132 S HA 0.593 5.036 4.470 -0.045 0.000 0.296 132 S C -1.353 172.994 174.600 -0.422 0.000 1.138 132 S CA -0.933 57.130 58.200 -0.230 0.000 0.875 132 S CB 1.411 64.588 63.200 -0.038 0.000 1.151 132 S HN 0.180 nan 8.310 nan 0.000 0.500 133 W N -0.029 121.320 121.300 0.082 0.000 2.761 133 W HA 0.594 5.226 4.660 -0.045 0.000 0.340 133 W C -0.612 175.930 176.519 0.039 0.000 1.072 133 W CA -0.564 56.833 57.345 0.088 0.000 1.215 133 W CB 2.170 31.678 29.460 0.079 0.000 1.420 133 W HN 0.561 nan 8.180 nan 0.000 0.519 134 T N 2.597 117.327 114.554 0.294 0.000 2.756 134 T HA 0.615 4.938 4.350 -0.045 0.000 0.290 134 T C -0.298 174.462 174.700 0.101 0.000 0.985 134 T CA -0.396 61.798 62.100 0.157 0.000 0.955 134 T CB 0.627 69.574 68.868 0.131 0.000 0.930 134 T HN 0.470 nan 8.240 nan 0.000 0.451 135 A N 2.342 125.156 122.820 -0.010 0.000 2.276 135 A HA 0.748 5.041 4.320 -0.045 0.000 0.316 135 A C 1.325 178.834 177.584 -0.126 0.000 1.229 135 A CA -0.550 51.397 52.037 -0.150 0.000 0.851 135 A CB 0.547 19.386 19.000 -0.267 0.000 1.165 135 A HN 0.938 nan 8.150 nan 0.000 0.513 136 A N 2.378 125.111 122.820 -0.145 0.000 1.898 136 A HA 0.221 4.514 4.320 -0.045 0.000 0.216 136 A C 0.850 178.396 177.584 -0.063 0.000 1.181 136 A CA 1.978 53.980 52.037 -0.059 0.000 0.620 136 A CB -0.355 18.647 19.000 0.004 0.000 0.819 136 A HN 0.918 nan 8.150 nan 0.000 0.442 137 D N -4.569 115.752 120.400 -0.131 0.000 2.867 137 D HA 0.364 4.977 4.640 -0.045 0.000 0.308 137 D C 0.555 176.760 176.300 -0.158 0.000 1.202 137 D CA -0.485 53.466 54.000 -0.082 0.000 1.035 137 D CB -0.082 40.739 40.800 0.034 0.000 1.427 137 D HN -0.118 nan 8.370 nan 0.000 0.570 138 M N 0.238 119.763 119.600 -0.125 0.000 2.086 138 M HA 0.070 4.523 4.480 -0.045 0.000 0.261 138 M C 1.905 178.029 176.300 -0.294 0.000 1.067 138 M CA 2.506 57.701 55.300 -0.175 0.000 1.116 138 M CB -0.647 31.871 32.600 -0.138 0.000 1.348 138 M HN 0.593 nan 8.290 nan 0.000 0.407 139 A N -0.478 122.133 122.820 -0.348 0.000 1.933 139 A HA -0.006 4.287 4.320 -0.045 0.000 0.218 139 A C 2.302 179.585 177.584 -0.502 0.000 1.175 139 A CA 1.849 53.576 52.037 -0.517 0.000 0.628 139 A CB -1.340 17.329 19.000 -0.552 0.000 0.814 139 A HN 0.601 nan 8.150 nan 0.000 0.444 140 A N -0.848 121.618 122.820 -0.591 0.000 1.978 140 A HA -0.199 4.094 4.320 -0.045 0.000 0.220 140 A C 2.083 179.287 177.584 -0.633 0.000 1.170 140 A CA 1.630 53.117 52.037 -0.918 0.000 0.636 140 A CB -0.452 17.982 19.000 -0.943 0.000 0.810 140 A HN 0.550 nan 8.150 nan 0.000 0.448 141 Q N -0.376 119.125 119.800 -0.499 0.000 2.061 141 Q HA -0.164 4.149 4.340 -0.045 0.000 0.204 141 Q C 2.197 177.875 176.000 -0.537 0.000 0.984 141 Q CA 2.166 57.657 55.803 -0.519 0.000 0.846 141 Q CB -1.259 27.303 28.738 -0.293 0.000 0.902 141 Q HN 0.683 nan 8.270 nan 0.000 0.421 142 T N 0.963 115.271 114.554 -0.409 0.000 2.720 142 T HA -0.131 4.192 4.350 -0.045 0.000 0.268 142 T C 1.942 176.438 174.700 -0.340 0.000 1.037 142 T CA 1.911 63.816 62.100 -0.324 0.000 1.144 142 T CB -0.355 68.205 68.868 -0.512 0.000 0.864 142 T HN 0.335 nan 8.240 nan 0.000 0.444 143 T N 1.304 115.582 114.554 -0.460 0.000 2.857 143 T HA -0.014 4.310 4.350 -0.045 0.000 0.266 143 T C 1.973 176.134 174.700 -0.898 0.000 1.048 143 T CA 1.187 62.897 62.100 -0.650 0.000 1.139 143 T CB -0.120 68.349 68.868 -0.665 0.000 0.874 143 T HN 0.487 nan 8.240 nan 0.000 0.455 144 K N 0.633 120.573 120.400 -0.766 0.000 2.026 144 K HA -0.178 4.115 4.320 -0.045 0.000 0.208 144 K C 1.967 178.299 176.600 -0.446 0.000 1.048 144 K CA 1.734 57.612 56.287 -0.682 0.000 0.929 144 K CB -0.249 31.908 32.500 -0.572 0.000 0.713 144 K HN 0.524 nan 8.250 nan 0.000 0.439 145 H N -0.300 118.633 119.070 -0.229 0.000 2.389 145 H HA -0.042 4.488 4.556 -0.044 0.000 0.299 145 H C 2.052 177.313 175.328 -0.111 0.000 1.081 145 H CA 1.520 57.488 56.048 -0.132 0.000 1.345 145 H CB 0.112 29.802 29.762 -0.120 0.000 1.393 145 H HN 0.231 nan 8.280 nan 0.000 0.520 146 K N 0.228 120.597 120.400 -0.052 0.000 2.057 146 K HA -0.171 4.122 4.320 -0.045 0.000 0.207 146 K C 1.323 177.994 176.600 0.119 0.000 1.049 146 K CA 1.410 57.700 56.287 0.005 0.000 0.931 146 K CB -0.011 32.472 32.500 -0.027 0.000 0.714 146 K HN 0.261 nan 8.250 nan 0.000 0.440 147 W N 1.791 122.930 121.300 -0.268 0.000 2.467 147 W HA 0.006 4.639 4.660 -0.045 0.000 0.275 147 W C 1.698 178.130 176.519 -0.144 0.000 1.239 147 W CA 0.533 57.690 57.345 -0.313 0.000 1.266 147 W CB -0.450 28.560 29.460 -0.750 0.000 1.112 147 W HN 0.261 nan 8.180 nan 0.000 0.576 148 E N -0.023 120.241 120.200 0.107 0.000 2.047 148 E HA -0.137 4.186 4.350 -0.045 0.000 0.191 148 E C 2.302 178.825 176.600 -0.127 0.000 0.987 148 E CA 1.551 58.008 56.400 0.095 0.000 0.799 148 E CB -0.455 29.319 29.700 0.124 0.000 0.752 148 E HN 0.109 nan 8.360 nan 0.000 0.449 149 A N 0.954 123.718 122.820 -0.094 0.000 2.066 149 A HA 0.092 4.386 4.320 -0.045 0.000 0.218 149 A C 2.132 179.621 177.584 -0.159 0.000 1.157 149 A CA 1.172 53.113 52.037 -0.160 0.000 0.670 149 A CB -0.133 18.838 19.000 -0.048 0.000 0.804 149 A HN 0.242 nan 8.150 nan 0.000 0.453 150 A N -1.688 121.094 122.820 -0.064 0.000 2.275 150 A HA 0.233 4.526 4.320 -0.045 0.000 0.212 150 A C 0.597 178.225 177.584 0.073 0.000 1.201 150 A CA 0.170 52.215 52.037 0.014 0.000 0.843 150 A CB -0.617 18.393 19.000 0.016 0.000 0.873 150 A HN 0.572 nan 8.150 nan 0.000 0.492 151 H N -1.301 117.812 119.070 0.073 0.000 2.655 151 H HA -0.143 4.386 4.556 -0.045 0.000 0.313 151 H C 1.203 176.562 175.328 0.052 0.000 1.141 151 H CA 0.634 56.729 56.048 0.078 0.000 1.138 151 H CB -1.914 27.871 29.762 0.038 0.000 1.446 151 H HN 0.312 nan 8.280 nan 0.000 0.415 152 V N -0.150 119.834 119.914 0.118 0.000 2.427 152 V HA -0.260 3.833 4.120 -0.045 0.000 0.248 152 V C 2.652 178.833 176.094 0.144 0.000 1.051 152 V CA 1.923 64.215 62.300 -0.014 0.000 1.048 152 V CB -0.586 31.012 31.823 -0.375 0.000 0.666 152 V HN 0.707 nan 8.190 nan 0.000 0.456 153 A N 0.145 123.188 122.820 0.372 0.000 1.883 153 A HA -0.282 4.011 4.320 -0.045 0.000 0.217 153 A C 2.124 179.723 177.584 0.025 0.000 1.186 153 A CA 2.187 54.299 52.037 0.126 0.000 0.624 153 A CB -0.532 18.463 19.000 -0.009 0.000 0.822 153 A HN 0.557 nan 8.150 nan 0.000 0.444 154 E N -0.531 119.713 120.200 0.074 0.000 2.085 154 E HA -0.235 4.088 4.350 -0.045 0.000 0.194 154 E C 2.206 178.805 176.600 -0.002 0.000 0.994 154 E CA 1.501 57.920 56.400 0.032 0.000 0.801 154 E CB -0.281 29.454 29.700 0.057 0.000 0.743 154 E HN 0.783 nan 8.360 nan 0.000 0.453 155 Q N 0.373 120.168 119.800 -0.008 0.000 2.061 155 Q HA -0.202 4.111 4.340 -0.045 0.000 0.204 155 Q C 2.158 178.132 176.000 -0.042 0.000 0.984 155 Q CA 1.383 57.159 55.803 -0.044 0.000 0.846 155 Q CB -0.141 28.540 28.738 -0.095 0.000 0.902 155 Q HN 0.328 nan 8.270 nan 0.000 0.421 156 L N 0.082 121.265 121.223 -0.067 0.000 2.046 156 L HA -0.178 4.135 4.340 -0.045 0.000 0.208 156 L C 2.882 179.768 176.870 0.028 0.000 1.077 156 L CA 1.464 56.273 54.840 -0.050 0.000 0.747 156 L CB -0.575 41.410 42.059 -0.123 0.000 0.896 156 L HN 0.282 nan 8.230 nan 0.000 0.432 157 R N 0.523 121.010 120.500 -0.023 0.000 2.091 157 R HA -0.195 4.118 4.340 -0.045 0.000 0.238 157 R C 2.313 178.575 176.300 -0.063 0.000 1.136 157 R CA 1.551 57.621 56.100 -0.050 0.000 0.959 157 R CB -0.226 30.031 30.300 -0.072 0.000 0.856 157 R HN 0.342 nan 8.270 nan 0.000 0.437 158 A N -0.054 122.748 122.820 -0.029 0.000 1.933 158 A HA -0.210 4.083 4.320 -0.045 0.000 0.218 158 A C 1.984 179.575 177.584 0.011 0.000 1.175 158 A CA 1.310 53.331 52.037 -0.026 0.000 0.628 158 A CB -0.777 18.218 19.000 -0.009 0.000 0.814 158 A HN 0.653 nan 8.150 nan 0.000 0.444 159 Y N 0.398 120.662 120.300 -0.060 0.000 2.184 159 Y HA -0.076 4.447 4.550 -0.046 0.000 0.290 159 Y C 1.857 177.765 175.900 0.014 0.000 1.129 159 Y CA 1.756 59.840 58.100 -0.028 0.000 1.144 159 Y CB -0.328 38.090 38.460 -0.070 0.000 0.995 159 Y HN 0.183 nan 8.280 nan 0.000 0.513 160 L N 0.115 121.275 121.223 -0.105 0.000 2.093 160 L HA -0.162 4.151 4.340 -0.045 0.000 0.208 160 L C 2.054 178.875 176.870 -0.081 0.000 1.085 160 L CA 1.752 56.526 54.840 -0.110 0.000 0.755 160 L CB -0.409 41.714 42.059 0.106 0.000 0.904 160 L HN 0.260 nan 8.230 nan 0.000 0.435 161 E N -0.699 119.353 120.200 -0.246 0.000 2.442 161 E HA 0.025 4.348 4.350 -0.045 0.000 0.195 161 E C 1.580 178.066 176.600 -0.190 0.000 1.030 161 E CA 0.417 56.561 56.400 -0.426 0.000 0.869 161 E CB 0.289 29.618 29.700 -0.619 0.000 0.857 161 E HN 0.516 nan 8.360 nan 0.000 0.505 162 G N 0.422 109.138 108.800 -0.140 0.000 2.583 162 G HA2 -0.074 3.860 3.960 -0.045 0.000 0.214 162 G HA3 -0.074 3.860 3.960 -0.045 0.000 0.214 162 G C 1.296 176.169 174.900 -0.044 0.000 2.072 162 G CA 0.283 45.341 45.100 -0.070 0.000 0.745 162 G HN 0.005 nan 8.290 nan 0.000 0.762 163 T N 0.478 115.021 114.554 -0.017 0.000 2.685 163 T HA -0.269 4.054 4.350 -0.045 0.000 0.268 163 T C 2.280 176.994 174.700 0.024 0.000 1.034 163 T CA 1.683 63.843 62.100 0.100 0.000 1.149 163 T CB -0.664 68.314 68.868 0.184 0.000 0.860 163 T HN 0.372 nan 8.240 nan 0.000 0.449 164 c N 1.680 120.061 118.600 -0.365 0.000 2.413 164 c HA -0.087 4.456 4.570 -0.045 0.000 0.278 164 c C 2.940 177.029 174.090 -0.002 0.000 1.224 164 c CA 1.275 57.448 56.329 -0.260 0.000 1.732 164 c CB -1.284 40.934 42.510 -0.486 0.000 2.050 164 c HN 0.553 nan 8.230 nan 0.000 0.463 165 V N -0.118 119.793 119.914 -0.005 0.000 2.515 165 V HA -0.139 3.954 4.120 -0.045 0.000 0.250 165 V C 2.360 178.430 176.094 -0.040 0.000 1.058 165 V CA 2.459 64.770 62.300 0.019 0.000 1.064 165 V CB -1.207 30.687 31.823 0.118 0.000 0.675 165 V HN 0.750 nan 8.190 nan 0.000 0.461 166 E N -0.242 119.940 120.200 -0.029 0.000 2.058 166 E HA -0.261 4.062 4.350 -0.045 0.000 0.194 166 E C 1.877 178.299 176.600 -0.297 0.000 0.997 166 E CA 2.278 58.602 56.400 -0.126 0.000 0.801 166 E CB -0.280 29.375 29.700 -0.075 0.000 0.746 166 E HN 0.780 nan 8.360 nan 0.000 0.450 167 W N 0.402 121.569 121.300 -0.222 0.000 2.523 167 W HA -0.004 4.627 4.660 -0.048 0.000 0.278 167 W C 2.158 178.246 176.519 -0.718 0.000 1.236 167 W CA 0.182 57.239 57.345 -0.481 0.000 1.306 167 W CB -0.395 28.867 29.460 -0.330 0.000 1.101 167 W HN 0.205 nan 8.180 nan 0.000 0.577 168 L N 1.389 122.538 121.223 -0.124 0.000 1.990 168 L HA -0.222 4.091 4.340 -0.045 0.000 0.213 168 L C 2.305 178.951 176.870 -0.374 0.000 1.072 168 L CA 2.016 56.786 54.840 -0.117 0.000 0.755 168 L CB -0.952 41.062 42.059 -0.075 0.000 0.889 168 L HN -0.048 nan 8.230 nan 0.000 0.432 169 R N -0.842 119.398 120.500 -0.434 0.000 2.091 169 R HA -0.161 4.152 4.340 -0.045 0.000 0.238 169 R C 2.427 178.462 176.300 -0.442 0.000 1.136 169 R CA 1.788 57.548 56.100 -0.567 0.000 0.959 169 R CB -0.384 29.752 30.300 -0.272 0.000 0.856 169 R HN 0.431 nan 8.270 nan 0.000 0.437 170 R N -0.432 119.786 120.500 -0.470 0.000 2.091 170 R HA -0.165 4.148 4.340 -0.045 0.000 0.238 170 R C 2.130 178.262 176.300 -0.281 0.000 1.136 170 R CA 1.657 57.484 56.100 -0.456 0.000 0.959 170 R CB -0.289 29.527 30.300 -0.807 0.000 0.856 170 R HN 0.265 nan 8.270 nan 0.000 0.437 171 Y N 0.698 120.890 120.300 -0.180 0.000 2.200 171 Y HA -0.138 4.387 4.550 -0.042 0.000 0.290 171 Y C 2.170 177.768 175.900 -0.504 0.000 1.137 171 Y CA 0.737 58.692 58.100 -0.242 0.000 1.163 171 Y CB -0.701 37.619 38.460 -0.234 0.000 0.988 171 Y HN -0.000 nan 8.280 nan 0.000 0.518 172 L N -0.255 120.734 121.223 -0.390 0.000 2.131 172 L HA -0.206 4.107 4.340 -0.045 0.000 0.210 172 L C 2.179 178.935 176.870 -0.191 0.000 1.092 172 L CA 1.451 56.009 54.840 -0.470 0.000 0.759 172 L CB -0.464 41.069 42.059 -0.876 0.000 0.903 172 L HN 0.245 nan 8.230 nan 0.000 0.435 173 E N -0.166 119.985 120.200 -0.082 0.000 2.028 173 E HA -0.155 4.168 4.350 -0.045 0.000 0.190 173 E C 1.961 178.543 176.600 -0.029 0.000 0.984 173 E CA 1.053 57.473 56.400 0.034 0.000 0.800 173 E CB -0.039 29.690 29.700 0.048 0.000 0.758 173 E HN 0.439 nan 8.360 nan 0.000 0.448 174 N N 0.304 118.982 118.700 -0.037 0.000 2.120 174 N HA -0.088 4.626 4.740 -0.045 0.000 0.188 174 N C 1.474 176.985 175.510 0.001 0.000 1.024 174 N CA 1.393 54.468 53.050 0.042 0.000 0.852 174 N CB -0.368 38.227 38.487 0.180 0.000 1.003 174 N HN 0.161 nan 8.380 nan 0.000 0.424 175 G N 0.877 109.499 108.800 -0.297 0.000 3.702 175 G HA2 0.040 3.974 3.960 -0.045 0.000 0.288 175 G HA3 0.040 3.974 3.960 -0.045 0.000 0.288 175 G C 1.052 175.678 174.900 -0.457 0.000 1.193 175 G CA -0.290 44.436 45.100 -0.622 0.000 0.952 175 G HN 0.390 nan 8.290 nan 0.000 0.544 176 K N 0.012 120.284 120.400 -0.213 0.000 2.211 176 K HA -0.047 4.246 4.320 -0.045 0.000 0.204 176 K C 1.531 178.087 176.600 -0.074 0.000 1.047 176 K CA 1.150 57.368 56.287 -0.115 0.000 0.935 176 K CB 0.049 32.533 32.500 -0.026 0.000 0.728 176 K HN 0.291 nan 8.250 nan 0.000 0.452 177 E N 0.535 120.699 120.200 -0.060 0.000 2.152 177 E HA -0.087 4.236 4.350 -0.045 0.000 0.192 177 E C 1.522 178.100 176.600 -0.036 0.000 0.983 177 E CA 1.474 57.862 56.400 -0.020 0.000 0.818 177 E CB 0.087 29.794 29.700 0.011 0.000 0.758 177 E HN 0.436 nan 8.360 nan 0.000 0.467 178 T N 1.093 115.592 114.554 -0.091 0.000 2.904 178 T HA 0.056 4.379 4.350 -0.045 0.000 0.243 178 T C 2.038 176.646 174.700 -0.154 0.000 1.024 178 T CA 0.328 62.363 62.100 -0.108 0.000 1.158 178 T CB -0.065 68.787 68.868 -0.026 0.000 0.867 178 T HN 0.023 nan 8.240 nan 0.000 0.429 179 L N 0.869 121.954 121.223 -0.230 0.000 2.156 179 L HA 0.046 4.359 4.340 -0.045 0.000 0.208 179 L C 1.755 178.659 176.870 0.057 0.000 1.095 179 L CA 1.124 55.889 54.840 -0.125 0.000 0.770 179 L CB -0.448 41.399 42.059 -0.353 0.000 0.914 179 L HN 0.258 nan 8.230 nan 0.000 0.439 180 Q N 1.133 120.947 119.800 0.024 0.000 2.399 180 Q HA 0.129 4.442 4.340 -0.045 0.000 0.307 180 Q C -0.070 176.018 176.000 0.146 0.000 0.933 180 Q CA -0.151 55.733 55.803 0.137 0.000 0.995 180 Q CB 0.199 29.004 28.738 0.112 0.000 1.191 180 Q HN 0.391 nan 8.270 nan 0.000 0.426 181 R N -0.346 120.256 120.500 0.170 0.000 2.803 181 R HA 0.556 4.869 4.340 -0.045 0.000 0.276 181 R C -0.828 175.644 176.300 0.287 0.000 0.978 181 R CA -0.460 55.741 56.100 0.170 0.000 0.939 181 R CB 1.553 31.910 30.300 0.096 0.000 1.179 181 R HN -0.020 nan 8.270 nan 0.000 0.472 182 T N -0.534 114.171 114.554 0.252 0.000 2.807 182 T HA 0.350 4.674 4.350 -0.045 0.000 0.279 182 T C -0.980 173.896 174.700 0.294 0.000 0.993 182 T CA -0.946 61.348 62.100 0.323 0.000 0.970 182 T CB 1.507 70.523 68.868 0.247 0.000 0.950 182 T HN 0.521 nan 8.240 nan 0.000 0.441 183 D N 2.785 123.407 120.400 0.370 0.000 2.460 183 D HA 0.519 5.132 4.640 -0.045 0.000 0.232 183 D C 0.436 176.851 176.300 0.193 0.000 1.079 183 D CA -0.221 53.934 54.000 0.257 0.000 0.864 183 D CB 1.280 42.231 40.800 0.252 0.000 1.048 183 D HN 0.930 nan 8.370 nan 0.000 0.523 184 A N 3.703 126.602 122.820 0.132 0.000 2.520 184 A HA 0.362 4.655 4.320 -0.045 0.000 0.235 184 A C -2.155 175.423 177.584 -0.011 0.000 1.065 184 A CA -0.729 51.327 52.037 0.033 0.000 0.764 184 A CB -0.178 18.866 19.000 0.073 0.000 1.002 184 A HN 0.263 nan 8.150 nan 0.000 0.502 185 P HA 0.200 nan 4.420 nan 0.000 0.271 185 P C -0.828 176.529 177.300 0.095 0.000 1.216 185 P CA 0.025 63.155 63.100 0.049 0.000 0.771 185 P CB 0.465 32.096 31.700 -0.116 0.000 0.864 186 K N 1.876 122.372 120.400 0.160 0.000 2.262 186 K HA 0.377 4.670 4.320 -0.045 0.000 0.282 186 K C 0.414 177.143 176.600 0.216 0.000 1.066 186 K CA -0.361 56.013 56.287 0.145 0.000 0.901 186 K CB 0.496 33.067 32.500 0.118 0.000 1.089 186 K HN 0.487 nan 8.250 nan 0.000 0.476 187 T N 0.124 114.794 114.554 0.194 0.000 2.940 187 T HA 0.509 4.833 4.350 -0.045 0.000 0.288 187 T C -0.469 174.433 174.700 0.338 0.000 1.033 187 T CA -0.849 61.397 62.100 0.244 0.000 1.033 187 T CB 1.501 70.443 68.868 0.123 0.000 1.079 187 T HN 0.810 nan 8.240 nan 0.000 0.496 188 H N 0.131 119.334 119.070 0.220 0.000 2.987 188 H HA 0.434 4.962 4.556 -0.047 0.000 0.316 188 H C -2.090 173.452 175.328 0.357 0.000 1.380 188 H CA -1.189 54.992 56.048 0.222 0.000 1.160 188 H CB 0.945 30.795 29.762 0.146 0.000 1.865 188 H HN 0.690 nan 8.280 nan 0.000 0.521 189 M N 1.881 121.690 119.600 0.349 0.000 2.508 189 M HA 0.412 4.866 4.480 -0.045 0.000 0.327 189 M C -0.220 176.412 176.300 0.552 0.000 1.160 189 M CA -0.680 54.880 55.300 0.433 0.000 0.980 189 M CB 2.350 35.310 32.600 0.599 0.000 1.693 189 M HN 0.825 nan 8.290 nan 0.000 0.452 190 T N -2.124 112.675 114.554 0.407 0.000 2.908 190 T HA 0.487 4.810 4.350 -0.045 0.000 0.290 190 T C -1.061 173.657 174.700 0.031 0.000 1.034 190 T CA -0.736 61.558 62.100 0.324 0.000 1.010 190 T CB 1.771 70.882 68.868 0.405 0.000 1.068 190 T HN 0.713 nan 8.240 nan 0.000 0.481 191 H N 1.405 120.311 119.070 -0.273 0.000 2.658 191 H HA 0.362 4.891 4.556 -0.045 0.000 0.337 191 H C -1.176 173.920 175.328 -0.386 0.000 1.009 191 H CA -0.457 55.298 56.048 -0.487 0.000 1.231 191 H CB 1.014 30.228 29.762 -0.914 0.000 1.508 191 H HN 0.778 nan 8.280 nan 0.000 0.517 192 H N 2.638 121.458 119.070 -0.416 0.000 2.667 192 H HA 0.372 4.900 4.556 -0.046 0.000 0.353 192 H C -0.589 174.549 175.328 -0.318 0.000 1.072 192 H CA -0.795 55.115 56.048 -0.230 0.000 1.214 192 H CB 2.109 31.762 29.762 -0.181 0.000 1.600 192 H HN 0.671 nan 8.280 nan 0.000 0.527 193 A N 3.010 125.794 122.820 -0.060 0.000 2.354 193 A HA 0.279 4.573 4.320 -0.045 0.000 0.281 193 A C 1.018 178.546 177.584 -0.093 0.000 1.174 193 A CA -0.407 51.578 52.037 -0.088 0.000 0.828 193 A CB 0.351 19.342 19.000 -0.014 0.000 1.099 193 A HN 0.554 nan 8.150 nan 0.000 0.516 194 V N 2.607 122.429 119.914 -0.153 0.000 2.331 194 V HA -0.038 4.055 4.120 -0.045 0.000 0.242 194 V C 1.602 177.616 176.094 -0.134 0.000 1.034 194 V CA 2.276 64.488 62.300 -0.148 0.000 1.027 194 V CB -0.489 31.219 31.823 -0.192 0.000 0.667 194 V HN 1.035 nan 8.190 nan 0.000 0.457 195 S N 0.423 116.014 115.700 -0.181 0.000 3.255 195 S HA 0.265 4.709 4.470 -0.045 0.000 0.305 195 S C 0.489 175.034 174.600 -0.091 0.000 1.067 195 S CA 0.225 58.337 58.200 -0.146 0.000 0.966 195 S CB 0.812 63.865 63.200 -0.247 0.000 1.366 195 S HN 0.391 nan 8.310 nan 0.000 0.717 196 D N -0.563 119.828 120.400 -0.014 0.000 2.339 196 D HA 0.077 4.690 4.640 -0.045 0.000 0.217 196 D C 0.841 177.194 176.300 0.089 0.000 1.050 196 D CA 0.704 54.731 54.000 0.045 0.000 0.856 196 D CB -0.562 40.284 40.800 0.077 0.000 0.922 196 D HN 0.874 nan 8.370 nan 0.000 0.518 197 H N -3.041 116.020 119.070 -0.016 0.000 3.398 197 H HA 0.489 5.018 4.556 -0.044 0.000 0.260 197 H C -0.290 175.018 175.328 -0.034 0.000 1.189 197 H CA -0.664 55.374 56.048 -0.017 0.000 1.145 197 H CB 0.270 30.025 29.762 -0.013 0.000 1.599 197 H HN -0.020 nan 8.280 nan 0.000 0.615 198 E N 0.579 120.550 120.200 -0.381 0.000 2.343 198 E HA 0.767 5.090 4.350 -0.045 0.000 0.270 198 E C -1.348 175.096 176.600 -0.259 0.000 0.895 198 E CA -1.331 54.875 56.400 -0.324 0.000 0.767 198 E CB 2.598 32.044 29.700 -0.422 0.000 1.248 198 E HN 0.377 nan 8.360 nan 0.000 0.440 199 A N 1.151 123.791 122.820 -0.299 0.000 2.486 199 A HA 0.575 4.868 4.320 -0.045 0.000 0.300 199 A C -0.871 176.428 177.584 -0.475 0.000 1.048 199 A CA -0.699 51.091 52.037 -0.412 0.000 0.696 199 A CB 1.766 20.435 19.000 -0.552 0.000 1.278 199 A HN 0.433 nan 8.150 nan 0.000 0.405 200 T N 2.408 116.690 114.554 -0.454 0.000 2.743 200 T HA 0.495 4.818 4.350 -0.045 0.000 0.293 200 T C -0.527 173.874 174.700 -0.498 0.000 0.945 200 T CA 0.060 61.906 62.100 -0.423 0.000 1.030 200 T CB 0.101 68.779 68.868 -0.318 0.000 0.912 200 T HN 0.329 nan 8.240 nan 0.000 0.483 201 L N 3.873 124.769 121.223 -0.544 0.000 2.287 201 L HA 0.523 4.836 4.340 -0.045 0.000 0.287 201 L C 0.360 177.093 176.870 -0.227 0.000 1.022 201 L CA -0.211 54.354 54.840 -0.459 0.000 0.814 201 L CB 1.120 42.767 42.059 -0.688 0.000 1.217 201 L HN 0.487 nan 8.230 nan 0.000 0.420 202 R N 2.618 123.129 120.500 0.019 0.000 2.437 202 R HA 0.559 4.872 4.340 -0.045 0.000 0.310 202 R C -1.345 175.116 176.300 0.267 0.000 0.955 202 R CA -0.430 55.713 56.100 0.071 0.000 0.851 202 R CB 1.407 31.550 30.300 -0.262 0.000 1.161 202 R HN 0.698 nan 8.270 nan 0.000 0.446 203 c N 6.489 125.282 118.600 0.321 0.000 2.255 203 c HA 0.541 5.084 4.570 -0.045 0.000 0.326 203 c C -1.037 173.062 174.090 0.013 0.000 1.258 203 c CA -0.619 55.794 56.329 0.140 0.000 1.676 203 c CB -0.547 41.872 42.510 -0.152 0.000 2.314 203 c HN 0.880 nan 8.230 nan 0.000 0.509 204 W N 4.224 125.502 121.300 -0.037 0.000 2.496 204 W HA 0.623 5.253 4.660 -0.049 0.000 0.327 204 W C -0.007 176.575 176.519 0.104 0.000 1.086 204 W CA -0.352 57.011 57.345 0.031 0.000 1.222 204 W CB 1.452 30.783 29.460 -0.215 0.000 1.304 204 W HN 0.881 nan 8.180 nan 0.000 0.547 205 A N 4.469 127.562 122.820 0.455 0.000 2.335 205 A HA 0.858 5.151 4.320 -0.045 0.000 0.304 205 A C -1.441 176.522 177.584 0.633 0.000 1.118 205 A CA -0.594 51.696 52.037 0.422 0.000 0.757 205 A CB 0.659 19.776 19.000 0.196 0.000 1.188 205 A HN 0.689 nan 8.150 nan 0.000 0.460 206 L N 1.406 122.937 121.223 0.513 0.000 2.354 206 L HA 0.617 4.931 4.340 -0.045 0.000 0.264 206 L C 0.962 177.982 176.870 0.250 0.000 1.008 206 L CA -0.617 54.441 54.840 0.364 0.000 0.819 206 L CB 2.037 44.264 42.059 0.280 0.000 1.339 206 L HN 1.049 nan 8.230 nan 0.000 0.420 207 S N 1.640 117.375 115.700 0.059 0.000 3.682 207 S HA -0.211 4.233 4.470 -0.045 0.000 0.354 207 S C -0.348 174.309 174.600 0.095 0.000 1.034 207 S CA 0.794 59.010 58.200 0.026 0.000 1.084 207 S CB -1.333 61.905 63.200 0.063 0.000 0.903 207 S HN 0.504 nan 8.310 nan 0.000 0.470 208 F N -0.452 119.572 119.950 0.123 0.000 2.483 208 F HA 0.858 5.373 4.527 -0.019 0.000 0.329 208 F C -0.587 175.416 175.800 0.339 0.000 1.064 208 F CA -1.518 56.521 58.000 0.065 0.000 0.986 208 F CB 0.632 39.479 39.000 -0.255 0.000 1.218 208 F HN 0.168 nan 8.300 nan 0.000 0.484 209 Y N 1.813 122.400 120.300 0.480 0.000 2.436 209 Y HA 0.507 5.034 4.550 -0.037 0.000 0.327 209 Y C -3.033 173.192 175.900 0.542 0.000 1.138 209 Y CA -2.279 56.137 58.100 0.527 0.000 1.042 209 Y CB 2.315 40.983 38.460 0.346 0.000 1.302 209 Y HN 0.456 nan 8.280 nan 0.000 0.439 210 P HA 0.280 nan 4.420 nan 0.000 0.286 210 P C -0.075 177.193 177.300 -0.053 0.000 1.293 210 P CA 0.529 63.219 63.100 -0.684 0.000 0.770 210 P CB 0.742 32.100 31.700 -0.569 0.000 1.206 211 A N -0.940 121.611 122.820 -0.447 0.000 1.972 211 A HA -0.133 4.160 4.320 -0.045 0.000 0.219 211 A C 1.059 178.597 177.584 -0.076 0.000 1.169 211 A CA 1.195 52.892 52.037 -0.566 0.000 0.635 211 A CB -1.286 16.969 19.000 -1.241 0.000 0.810 211 A HN 0.583 nan 8.150 nan 0.000 0.446 212 E N -0.151 119.953 120.200 -0.161 0.000 2.558 212 E HA 0.320 4.644 4.350 -0.045 0.000 0.255 212 E C -0.492 176.034 176.600 -0.123 0.000 0.968 212 E CA 0.552 56.861 56.400 -0.152 0.000 0.939 212 E CB -0.064 29.516 29.700 -0.200 0.000 0.921 212 E HN 0.425 nan 8.360 nan 0.000 0.477 213 I N 2.868 123.362 120.570 -0.126 0.000 2.882 213 I HA 0.313 4.456 4.170 -0.045 0.000 0.298 213 I C -1.405 174.631 176.117 -0.134 0.000 1.462 213 I CA -0.396 60.802 61.300 -0.170 0.000 1.000 213 I CB 2.239 39.993 38.000 -0.410 0.000 1.340 213 I HN 0.453 nan 8.210 nan 0.000 0.462 214 T N 6.745 121.226 114.554 -0.121 0.000 2.815 214 T HA 0.542 4.865 4.350 -0.045 0.000 0.289 214 T C -0.725 173.925 174.700 -0.082 0.000 1.000 214 T CA -0.385 61.668 62.100 -0.078 0.000 0.958 214 T CB 1.052 69.899 68.868 -0.036 0.000 0.944 214 T HN 0.272 nan 8.240 nan 0.000 0.442 215 L N 4.324 125.502 121.223 -0.075 0.000 2.298 215 L HA 0.660 4.973 4.340 -0.045 0.000 0.284 215 L C 0.310 177.147 176.870 -0.056 0.000 1.013 215 L CA -0.649 54.137 54.840 -0.090 0.000 0.824 215 L CB 1.546 43.554 42.059 -0.085 0.000 1.221 215 L HN 0.780 nan 8.230 nan 0.000 0.418 216 T N -1.878 112.631 114.554 -0.075 0.000 2.903 216 T HA 0.559 4.882 4.350 -0.045 0.000 0.299 216 T C -1.166 173.486 174.700 -0.079 0.000 1.093 216 T CA -0.747 61.349 62.100 -0.007 0.000 1.002 216 T CB 1.539 70.430 68.868 0.038 0.000 1.127 216 T HN 0.345 nan 8.240 nan 0.000 0.488 217 W N 0.731 122.084 121.300 0.088 0.000 2.570 217 W HA 0.682 5.315 4.660 -0.045 0.000 0.337 217 W C -0.238 176.335 176.519 0.091 0.000 1.067 217 W CA -0.402 57.017 57.345 0.123 0.000 1.229 217 W CB 2.105 31.658 29.460 0.156 0.000 1.355 217 W HN 0.655 nan 8.180 nan 0.000 0.555 218 Q N 1.522 121.550 119.800 0.379 0.000 2.423 218 Q HA 0.478 4.791 4.340 -0.045 0.000 0.278 218 Q C -0.991 175.034 176.000 0.043 0.000 1.097 218 Q CA -1.072 54.831 55.803 0.165 0.000 0.809 218 Q CB 2.522 31.301 28.738 0.068 0.000 1.391 218 Q HN 0.355 nan 8.270 nan 0.000 0.428 219 R N 1.527 121.930 120.500 -0.163 0.000 2.337 219 R HA 0.272 4.585 4.340 -0.045 0.000 0.319 219 R C -0.971 175.200 176.300 -0.215 0.000 0.954 219 R CA -0.161 55.666 56.100 -0.456 0.000 0.840 219 R CB 0.501 30.379 30.300 -0.703 0.000 1.164 219 R HN 0.647 nan 8.270 nan 0.000 0.472 220 D N 3.458 123.768 120.400 -0.150 0.000 2.911 220 D HA -0.213 4.401 4.640 -0.045 0.000 0.227 220 D C 0.822 177.093 176.300 -0.048 0.000 1.164 220 D CA 2.034 55.990 54.000 -0.073 0.000 0.782 220 D CB -0.961 39.797 40.800 -0.071 0.000 1.094 220 D HN 1.036 nan 8.370 nan 0.000 0.425 221 G N -1.084 107.691 108.800 -0.041 0.000 2.349 221 G HA2 -0.283 3.650 3.960 -0.045 0.000 0.213 221 G HA3 -0.283 3.650 3.960 -0.045 0.000 0.213 221 G C -0.093 174.788 174.900 -0.031 0.000 1.044 221 G CA 0.023 45.105 45.100 -0.031 0.000 0.633 221 G HN 0.346 nan 8.290 nan 0.000 0.506 222 E N 2.371 122.549 120.200 -0.037 0.000 2.415 222 E HA 0.276 4.599 4.350 -0.045 0.000 0.260 222 E C -0.153 176.446 176.600 -0.003 0.000 1.016 222 E CA -0.131 56.254 56.400 -0.025 0.000 0.924 222 E CB 0.933 30.615 29.700 -0.031 0.000 0.961 222 E HN 0.430 nan 8.360 nan 0.000 0.459 223 D N 2.661 123.066 120.400 0.008 0.000 2.458 223 D HA -0.073 4.540 4.640 -0.045 0.000 0.243 223 D C 0.089 176.425 176.300 0.059 0.000 1.146 223 D CA 0.150 54.172 54.000 0.038 0.000 0.877 223 D CB 0.652 41.464 40.800 0.020 0.000 1.176 223 D HN 0.134 nan 8.370 nan 0.000 0.461 224 Q N 2.429 122.297 119.800 0.113 0.000 2.225 224 Q HA 0.045 4.358 4.340 -0.045 0.000 0.259 224 Q C 1.433 177.499 176.000 0.110 0.000 0.872 224 Q CA -0.025 55.849 55.803 0.119 0.000 1.042 224 Q CB 0.135 28.983 28.738 0.183 0.000 1.142 224 Q HN 0.698 nan 8.270 nan 0.000 0.463 225 T N -2.119 112.487 114.554 0.085 0.000 2.685 225 T HA -0.274 4.050 4.350 -0.045 0.000 0.268 225 T C 1.647 176.375 174.700 0.048 0.000 1.034 225 T CA 1.401 63.542 62.100 0.068 0.000 1.149 225 T CB 0.013 68.905 68.868 0.040 0.000 0.860 225 T HN 0.292 nan 8.240 nan 0.000 0.449 226 Q N 0.584 120.405 119.800 0.036 0.000 2.369 226 Q HA -0.013 4.300 4.340 -0.045 0.000 0.206 226 Q C 1.167 177.179 176.000 0.020 0.000 0.963 226 Q CA 1.025 56.841 55.803 0.022 0.000 0.894 226 Q CB 0.147 28.894 28.738 0.016 0.000 0.965 226 Q HN 0.669 nan 8.270 nan 0.000 0.475 227 D N -0.275 120.144 120.400 0.031 0.000 2.431 227 D HA 0.067 4.681 4.640 -0.045 0.000 0.213 227 D C -0.379 175.925 176.300 0.006 0.000 1.130 227 D CA 0.236 54.245 54.000 0.015 0.000 0.834 227 D CB 0.897 41.709 40.800 0.020 0.000 0.985 227 D HN -0.004 nan 8.370 nan 0.000 0.504 228 T N 1.056 115.635 114.554 0.041 0.000 2.767 228 T HA 0.155 4.478 4.350 -0.045 0.000 0.284 228 T C 0.055 174.785 174.700 0.050 0.000 0.973 228 T CA -0.449 61.693 62.100 0.069 0.000 0.996 228 T CB 2.396 71.370 68.868 0.177 0.000 0.927 228 T HN -0.042 nan 8.240 nan 0.000 0.456 229 E N 3.108 123.343 120.200 0.058 0.000 2.152 229 E HA 0.340 4.663 4.350 -0.045 0.000 0.285 229 E C -1.229 175.368 176.600 -0.005 0.000 1.043 229 E CA -0.637 55.786 56.400 0.039 0.000 0.839 229 E CB 0.452 30.212 29.700 0.100 0.000 1.069 229 E HN 0.326 nan 8.360 nan 0.000 0.399 230 L N 6.901 128.054 121.223 -0.116 0.000 2.342 230 L HA 0.273 4.586 4.340 -0.045 0.000 0.276 230 L C -0.684 175.972 176.870 -0.356 0.000 0.997 230 L CA -0.819 53.896 54.840 -0.208 0.000 0.838 230 L CB 1.427 43.430 42.059 -0.093 0.000 1.224 230 L HN 0.399 nan 8.230 nan 0.000 0.416 231 V N 1.712 121.227 119.914 -0.665 0.000 3.003 231 V HA 0.422 4.515 4.120 -0.045 0.000 0.305 231 V C 0.394 176.270 176.094 -0.363 0.000 1.078 231 V CA -0.681 61.249 62.300 -0.616 0.000 1.083 231 V CB 1.114 32.333 31.823 -1.008 0.000 1.039 231 V HN 0.924 nan 8.190 nan 0.000 0.481 232 E N 1.789 121.844 120.200 -0.241 0.000 2.392 232 E HA 0.112 4.435 4.350 -0.045 0.000 0.264 232 E C -0.125 176.415 176.600 -0.101 0.000 1.024 232 E CA -0.349 55.966 56.400 -0.141 0.000 0.903 232 E CB 0.597 30.238 29.700 -0.098 0.000 0.963 232 E HN 0.900 nan 8.360 nan 0.000 0.432 233 T N 5.231 119.762 114.554 -0.037 0.000 2.908 233 T HA 0.062 4.385 4.350 -0.045 0.000 0.301 233 T C 0.078 174.836 174.700 0.097 0.000 1.019 233 T CA 0.182 62.320 62.100 0.064 0.000 1.152 233 T CB 0.050 68.962 68.868 0.073 0.000 0.966 233 T HN 0.438 nan 8.240 nan 0.000 0.540 234 R N 3.146 123.743 120.500 0.161 0.000 2.750 234 R HA 0.592 4.905 4.340 -0.045 0.000 0.281 234 R C -3.238 173.188 176.300 0.208 0.000 0.972 234 R CA -2.550 53.644 56.100 0.157 0.000 0.912 234 R CB 1.320 31.670 30.300 0.082 0.000 1.187 234 R HN 0.262 nan 8.270 nan 0.000 0.464 235 P HA 0.094 nan 4.420 nan 0.000 0.276 235 P C -0.133 177.094 177.300 -0.122 0.000 1.230 235 P CA -0.191 62.830 63.100 -0.131 0.000 0.776 235 P CB 1.624 33.269 31.700 -0.092 0.000 0.888 236 A N 2.891 125.585 122.820 -0.211 0.000 2.123 236 A HA 0.339 4.632 4.320 -0.045 0.000 0.214 236 A C 1.645 179.169 177.584 -0.100 0.000 1.152 236 A CA 1.251 53.221 52.037 -0.112 0.000 0.728 236 A CB -1.104 17.825 19.000 -0.118 0.000 0.814 236 A HN 0.685 nan 8.150 nan 0.000 0.464 237 G N 0.098 108.813 108.800 -0.143 0.000 2.213 237 G HA2 -0.251 3.682 3.960 -0.045 0.000 0.226 237 G HA3 -0.251 3.682 3.960 -0.045 0.000 0.226 237 G C 0.331 175.169 174.900 -0.104 0.000 0.992 237 G CA 0.711 45.749 45.100 -0.104 0.000 0.632 237 G HN 0.794 nan 8.290 nan 0.000 0.511 238 D N -0.090 120.237 120.400 -0.122 0.000 2.424 238 D HA 0.448 5.061 4.640 -0.045 0.000 0.220 238 D C 1.669 177.900 176.300 -0.116 0.000 1.150 238 D CA 0.500 54.442 54.000 -0.097 0.000 0.831 238 D CB -0.240 40.515 40.800 -0.074 0.000 0.981 238 D HN 1.574 nan 8.370 nan 0.000 0.500 239 G N 0.110 108.806 108.800 -0.172 0.000 2.194 239 G HA2 -0.259 3.674 3.960 -0.045 0.000 0.236 239 G HA3 -0.259 3.674 3.960 -0.045 0.000 0.236 239 G C 0.520 175.272 174.900 -0.247 0.000 0.987 239 G CA 0.419 45.414 45.100 -0.174 0.000 0.635 239 G HN 0.815 nan 8.290 nan 0.000 0.520 240 T N -1.478 112.900 114.554 -0.294 0.000 2.923 240 T HA 0.806 5.130 4.350 -0.045 0.000 0.281 240 T C -0.159 174.154 174.700 -0.644 0.000 0.995 240 T CA -0.738 61.202 62.100 -0.267 0.000 0.985 240 T CB 2.101 70.900 68.868 -0.114 0.000 1.114 240 T HN 0.411 nan 8.240 nan 0.000 0.548 241 F N -0.289 119.418 119.950 -0.404 0.000 2.598 241 F HA 0.600 5.127 4.527 0.000 0.000 0.327 241 F C 0.405 175.660 175.800 -0.910 0.000 1.057 241 F CA -0.977 56.658 58.000 -0.607 0.000 0.957 241 F CB 2.377 41.017 39.000 -0.600 0.000 1.278 241 F HN 0.564 nan 8.300 nan 0.000 0.484 242 Q N 1.136 120.818 119.800 -0.196 0.000 2.423 242 Q HA 0.632 4.945 4.340 -0.045 0.000 0.278 242 Q C -1.407 174.787 176.000 0.324 0.000 1.097 242 Q CA -1.293 54.572 55.803 0.104 0.000 0.809 242 Q CB 3.727 32.602 28.738 0.229 0.000 1.391 242 Q HN 0.517 nan 8.270 nan 0.000 0.428 243 K N 1.583 122.259 120.400 0.459 0.000 2.562 243 K HA 0.463 4.757 4.320 -0.045 0.000 0.267 243 K C -1.967 174.715 176.600 0.135 0.000 0.938 243 K CA -0.586 55.831 56.287 0.216 0.000 0.840 243 K CB 1.923 34.565 32.500 0.237 0.000 1.390 243 K HN 0.753 nan 8.250 nan 0.000 0.428 244 W N 1.084 122.270 121.300 -0.191 0.000 3.031 244 W HA 0.831 5.460 4.660 -0.052 0.000 0.337 244 W C -1.915 174.476 176.519 -0.213 0.000 1.187 244 W CA -1.099 56.015 57.345 -0.385 0.000 1.166 244 W CB 1.384 30.211 29.460 -1.054 0.000 1.437 244 W HN 0.670 nan 8.180 nan 0.000 0.551 245 A N 1.364 124.387 122.820 0.339 0.000 2.398 245 A HA 0.863 5.156 4.320 -0.045 0.000 0.301 245 A C -1.467 176.528 177.584 0.686 0.000 1.041 245 A CA -0.507 51.776 52.037 0.409 0.000 0.711 245 A CB 1.300 20.461 19.000 0.268 0.000 1.240 245 A HN 1.340 nan 8.150 nan 0.000 0.420 246 A N 1.225 124.347 122.820 0.503 0.000 2.435 246 A HA 0.851 5.144 4.320 -0.045 0.000 0.304 246 A C -0.463 177.017 177.584 -0.174 0.000 1.064 246 A CA -0.195 51.932 52.037 0.150 0.000 0.727 246 A CB 1.460 20.490 19.000 0.050 0.000 1.284 246 A HN 2.195 nan 8.150 nan 0.000 0.415 247 V N -0.494 119.073 119.914 -0.579 0.000 2.823 247 V HA 0.832 4.925 4.120 -0.045 0.000 0.312 247 V C -0.535 175.243 176.094 -0.526 0.000 1.072 247 V CA -0.863 61.097 62.300 -0.567 0.000 0.937 247 V CB 1.445 32.785 31.823 -0.805 0.000 1.013 247 V HN 0.673 nan 8.190 nan 0.000 0.430 248 V N 3.859 123.549 119.914 -0.374 0.000 2.364 248 V HA 0.524 4.617 4.120 -0.045 0.000 0.272 248 V C 0.045 175.922 176.094 -0.362 0.000 1.036 248 V CA -0.268 61.825 62.300 -0.345 0.000 0.880 248 V CB 1.250 32.935 31.823 -0.229 0.000 0.991 248 V HN 0.760 nan 8.190 nan 0.000 0.460 249 V N 7.436 127.088 119.914 -0.435 0.000 2.628 249 V HA 0.443 4.536 4.120 -0.045 0.000 0.306 249 V C -2.392 173.567 176.094 -0.224 0.000 1.045 249 V CA -2.337 59.706 62.300 -0.427 0.000 0.905 249 V CB 2.359 33.750 31.823 -0.719 0.000 0.997 249 V HN 0.695 nan 8.190 nan 0.000 0.436 250 P HA 0.127 nan 4.420 nan 0.000 0.267 250 P C -0.231 177.062 177.300 -0.011 0.000 1.209 250 P CA 0.101 63.194 63.100 -0.013 0.000 0.763 250 P CB 0.279 32.013 31.700 0.056 0.000 0.816 251 S N 2.913 118.606 115.700 -0.011 0.000 2.626 251 S HA 0.258 4.701 4.470 -0.045 0.000 0.303 251 S C 1.631 176.264 174.600 0.055 0.000 1.256 251 S CA 1.228 59.440 58.200 0.020 0.000 1.069 251 S CB -0.601 62.618 63.200 0.031 0.000 0.807 251 S HN 0.899 nan 8.310 nan 0.000 0.500 252 G N 2.900 111.741 108.800 0.069 0.000 2.218 252 G HA2 -0.215 3.718 3.960 -0.045 0.000 0.216 252 G HA3 -0.215 3.718 3.960 -0.045 0.000 0.216 252 G C 0.396 175.357 174.900 0.101 0.000 0.994 252 G CA 0.089 45.237 45.100 0.080 0.000 0.637 252 G HN 0.628 nan 8.290 nan 0.000 0.505 253 Q N -0.211 119.657 119.800 0.113 0.000 2.198 253 Q HA 0.281 4.594 4.340 -0.045 0.000 0.209 253 Q C 1.707 177.860 176.000 0.254 0.000 0.848 253 Q CA 0.151 56.059 55.803 0.174 0.000 0.974 253 Q CB 0.297 29.160 28.738 0.208 0.000 1.115 253 Q HN 0.572 nan 8.270 nan 0.000 0.494 254 E N 0.986 121.297 120.200 0.185 0.000 2.171 254 E HA -0.227 4.096 4.350 -0.045 0.000 0.197 254 E C 1.369 178.176 176.600 0.346 0.000 0.997 254 E CA 1.229 57.755 56.400 0.210 0.000 0.810 254 E CB 0.088 29.890 29.700 0.171 0.000 0.738 254 E HN 0.335 nan 8.360 nan 0.000 0.467 255 Q N -0.289 119.684 119.800 0.289 0.000 2.436 255 Q HA 0.007 4.320 4.340 -0.045 0.000 0.209 255 Q C 1.687 177.821 176.000 0.224 0.000 0.965 255 Q CA 0.430 56.386 55.803 0.256 0.000 0.910 255 Q CB 0.141 28.987 28.738 0.180 0.000 0.980 255 Q HN 0.212 nan 8.270 nan 0.000 0.491 256 R N -0.764 119.875 120.500 0.230 0.000 2.193 256 R HA -0.004 4.309 4.340 -0.045 0.000 0.213 256 R C -0.042 176.271 176.300 0.020 0.000 1.055 256 R CA 0.486 56.632 56.100 0.077 0.000 0.995 256 R CB 0.235 30.513 30.300 -0.036 0.000 0.893 256 R HN 0.171 nan 8.270 nan 0.000 0.459 257 Y N 0.631 121.042 120.300 0.185 0.000 2.334 257 Y HA 0.196 4.719 4.550 -0.045 0.000 0.328 257 Y C 0.581 176.722 175.900 0.402 0.000 1.130 257 Y CA -0.531 57.742 58.100 0.289 0.000 1.163 257 Y CB 1.781 40.379 38.460 0.228 0.000 1.207 257 Y HN -0.106 nan 8.280 nan 0.000 0.471 258 T N -0.650 114.225 114.554 0.535 0.000 2.893 258 T HA 0.422 4.745 4.350 -0.045 0.000 0.293 258 T C -1.097 173.654 174.700 0.085 0.000 1.027 258 T CA -0.880 61.410 62.100 0.316 0.000 0.988 258 T CB 1.041 70.015 68.868 0.176 0.000 1.043 258 T HN 0.775 nan 8.240 nan 0.000 0.461 259 c N 4.249 122.651 118.600 -0.330 0.000 2.295 259 c HA 0.575 5.118 4.570 -0.045 0.000 0.331 259 c C -0.085 173.842 174.090 -0.271 0.000 1.280 259 c CA -0.401 55.480 56.329 -0.746 0.000 1.746 259 c CB -0.734 41.071 42.510 -1.176 0.000 2.328 259 c HN 1.080 nan 8.230 nan 0.000 0.521 260 H N 4.523 123.416 119.070 -0.294 0.000 2.466 260 H HA 0.650 5.181 4.556 -0.043 0.000 0.338 260 H C -1.383 173.853 175.328 -0.155 0.000 1.091 260 H CA -0.197 55.756 56.048 -0.158 0.000 1.207 260 H CB 1.793 31.496 29.762 -0.097 0.000 1.466 260 H HN 0.586 nan 8.280 nan 0.000 0.493 261 V N 5.841 125.474 119.914 -0.467 0.000 2.531 261 V HA 0.257 4.350 4.120 -0.045 0.000 0.301 261 V C -0.617 175.290 176.094 -0.312 0.000 1.034 261 V CA -0.767 61.356 62.300 -0.296 0.000 0.865 261 V CB 1.840 33.536 31.823 -0.212 0.000 0.995 261 V HN 0.747 nan 8.190 nan 0.000 0.424 262 Q N 3.966 123.664 119.800 -0.170 0.000 2.330 262 Q HA 0.609 4.922 4.340 -0.045 0.000 0.269 262 Q C -1.090 174.874 176.000 -0.060 0.000 1.022 262 Q CA -0.557 55.183 55.803 -0.104 0.000 0.796 262 Q CB 2.616 31.329 28.738 -0.040 0.000 1.271 262 Q HN 0.823 nan 8.270 nan 0.000 0.450 263 H N 1.209 120.189 119.070 -0.150 0.000 3.012 263 H HA 0.086 4.616 4.556 -0.042 0.000 0.367 263 H C -0.187 175.094 175.328 -0.080 0.000 1.211 263 H CA -0.306 55.653 56.048 -0.149 0.000 1.139 263 H CB 2.201 31.843 29.762 -0.200 0.000 1.838 263 H HN 0.894 nan 8.280 nan 0.000 0.550 264 E N 2.048 121.904 120.200 -0.573 0.000 2.267 264 E HA -0.085 4.238 4.350 -0.045 0.000 0.197 264 E C 1.215 177.806 176.600 -0.016 0.000 0.998 264 E CA 1.259 57.498 56.400 -0.270 0.000 0.830 264 E CB -0.183 29.317 29.700 -0.332 0.000 0.751 264 E HN 0.745 nan 8.360 nan 0.000 0.491 265 G N 0.342 109.298 108.800 0.260 0.000 3.042 265 G HA2 0.117 4.051 3.960 -0.045 0.000 0.212 265 G HA3 0.117 4.051 3.960 -0.045 0.000 0.212 265 G C 0.392 175.395 174.900 0.172 0.000 1.166 265 G CA -0.335 44.933 45.100 0.280 0.000 0.767 265 G HN 0.040 nan 8.290 nan 0.000 0.546 266 L N 0.776 122.080 121.223 0.134 0.000 2.275 266 L HA 0.293 4.606 4.340 -0.045 0.000 0.288 266 L C -1.209 175.680 176.870 0.033 0.000 1.046 266 L CA -1.823 53.054 54.840 0.062 0.000 0.805 266 L CB 2.024 44.100 42.059 0.030 0.000 1.193 266 L HN -0.086 nan 8.230 nan 0.000 0.426 267 P HA -0.092 nan 4.420 nan 0.000 0.215 267 P C -0.458 176.847 177.300 0.008 0.000 1.153 267 P CA 1.418 64.528 63.100 0.017 0.000 0.853 267 P CB 0.270 31.981 31.700 0.017 0.000 0.788 268 K N -1.633 118.767 120.400 0.001 0.000 2.482 268 K HA 0.407 4.700 4.320 -0.045 0.000 0.257 268 K C -2.751 173.830 176.600 -0.032 0.000 0.969 268 K CA -2.376 53.908 56.287 -0.005 0.000 0.842 268 K CB 1.406 33.907 32.500 0.002 0.000 1.359 268 K HN -0.180 nan 8.250 nan 0.000 0.441 269 P HA 0.053 nan 4.420 nan 0.000 0.267 269 P C -0.745 176.430 177.300 -0.209 0.000 1.200 269 P CA 0.048 63.049 63.100 -0.164 0.000 0.772 269 P CB 0.557 32.188 31.700 -0.115 0.000 0.855 270 L N 1.973 123.010 121.223 -0.311 0.000 2.325 270 L HA 0.405 4.719 4.340 -0.045 0.000 0.279 270 L C 0.683 177.408 176.870 -0.242 0.000 1.054 270 L CA -0.170 54.547 54.840 -0.206 0.000 0.804 270 L CB 1.290 43.265 42.059 -0.139 0.000 1.200 270 L HN 0.306 nan 8.230 nan 0.000 0.436 271 T N 3.802 118.310 114.554 -0.077 0.000 2.864 271 T HA 0.495 4.818 4.350 -0.045 0.000 0.299 271 T C -0.625 174.082 174.700 0.012 0.000 1.011 271 T CA -0.446 61.656 62.100 0.003 0.000 0.975 271 T CB 0.906 69.831 68.868 0.095 0.000 0.962 271 T HN 0.059 nan 8.240 nan 0.000 0.448 272 L N 3.509 124.730 121.223 -0.002 0.000 2.282 272 L HA 0.607 4.921 4.340 -0.045 0.000 0.288 272 L C 0.359 177.301 176.870 0.120 0.000 1.033 272 L CA -0.337 54.529 54.840 0.044 0.000 0.807 272 L CB 1.129 43.205 42.059 0.028 0.000 1.209 272 L HN 0.441 nan 8.230 nan 0.000 0.423 273 R N 3.079 123.674 120.500 0.158 0.000 2.513 273 R HA 0.202 4.516 4.340 -0.045 0.000 0.301 273 R C -1.069 175.394 176.300 0.272 0.000 0.968 273 R CA -0.647 55.594 56.100 0.234 0.000 0.872 273 R CB 1.201 31.600 30.300 0.164 0.000 1.177 273 R HN 0.714 nan 8.270 nan 0.000 0.444 274 W N 7.229 128.646 121.300 0.196 0.000 2.745 274 W HA 0.028 4.659 4.660 -0.047 0.000 0.370 274 W C -0.766 175.820 176.519 0.111 0.000 1.274 274 W CA 0.852 58.295 57.345 0.164 0.000 1.502 274 W CB 0.080 29.660 29.460 0.201 0.000 1.589 274 W HN 0.792 nan 8.180 nan 0.000 0.482 275 E N 0.000 120.066 120.200 -0.223 0.000 2.725 275 E HA 0.000 4.323 4.350 -0.045 0.000 0.291 275 E CA 0.000 56.303 56.400 -0.161 0.000 0.976 275 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440