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 1qsf_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 AEITLTWQAD 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 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.115 45.100 0.025 0.000 0.502 2 S N 0.222 115.835 115.700 -0.145 0.000 2.617 2 S HA 0.776 5.247 4.470 0.000 0.000 0.269 2 S C -0.116 174.203 174.600 -0.467 0.000 1.292 2 S CA -0.098 58.031 58.200 -0.118 0.000 1.010 2 S CB 0.916 64.073 63.200 -0.072 0.000 0.944 2 S HN 0.662 nan 8.310 nan 0.000 0.536 3 H N -0.572 118.456 119.070 -0.071 0.000 2.990 3 H HA 0.712 5.268 4.556 0.000 0.000 0.343 3 H C -0.694 174.584 175.328 -0.084 0.000 1.270 3 H CA -0.702 55.278 56.048 -0.114 0.000 1.118 3 H CB 1.662 31.267 29.762 -0.260 0.000 1.861 3 H HN 0.693 nan 8.280 nan 0.000 0.544 4 S N 0.504 116.261 115.700 0.095 0.000 2.587 4 S HA 0.556 5.026 4.470 0.000 0.000 0.269 4 S C -1.323 173.369 174.600 0.154 0.000 1.154 4 S CA -1.018 57.242 58.200 0.099 0.000 0.824 4 S CB 1.768 65.017 63.200 0.082 0.000 1.118 4 S HN 0.652 nan 8.310 nan 0.000 0.462 5 M N 1.961 121.683 119.600 0.204 0.000 2.259 5 M HA 0.630 5.110 4.480 0.000 0.000 0.304 5 M C -1.436 175.028 176.300 0.273 0.000 1.019 5 M CA -0.360 55.104 55.300 0.274 0.000 0.922 5 M CB 1.465 34.280 32.600 0.358 0.000 1.600 5 M HN 0.776 nan 8.290 nan 0.000 0.433 6 R N 3.552 124.182 120.500 0.217 0.000 2.686 6 R HA 0.474 4.814 4.340 0.000 0.000 0.283 6 R C -2.080 174.161 176.300 -0.099 0.000 0.978 6 R CA -0.630 55.522 56.100 0.086 0.000 0.897 6 R CB 2.150 32.537 30.300 0.145 0.000 1.192 6 R HN 0.702 nan 8.270 nan 0.000 0.457 7 Y N 1.446 121.550 120.300 -0.327 0.000 2.350 7 Y HA 0.447 4.998 4.550 0.000 0.000 0.338 7 Y C -0.592 174.774 175.900 -0.890 0.000 0.961 7 Y CA -0.604 57.202 58.100 -0.489 0.000 1.100 7 Y CB 1.526 39.647 38.460 -0.565 0.000 1.179 7 Y HN 0.372 nan 8.280 nan 0.000 0.454 8 F N 4.146 123.846 119.950 -0.417 0.000 2.449 8 F HA 0.555 5.083 4.527 0.000 0.000 0.342 8 F C -1.048 174.396 175.800 -0.594 0.000 1.127 8 F CA -1.222 56.571 58.000 -0.346 0.000 0.975 8 F CB 0.828 39.723 39.000 -0.176 0.000 1.146 8 F HN 0.211 nan 8.300 nan 0.000 0.444 9 F N 1.087 121.023 119.950 -0.024 0.000 2.493 9 F HA 0.613 5.140 4.527 0.000 0.000 0.329 9 F C 0.014 175.694 175.800 -0.200 0.000 1.126 9 F CA -0.788 57.105 58.000 -0.179 0.000 0.937 9 F CB 2.134 41.087 39.000 -0.078 0.000 1.146 9 F HN 0.264 nan 8.300 nan 0.000 0.442 10 T N 1.282 115.777 114.554 -0.098 0.000 2.841 10 T HA 0.554 4.904 4.350 0.000 0.000 0.283 10 T C -0.890 173.802 174.700 -0.015 0.000 1.000 10 T CA -0.901 61.165 62.100 -0.058 0.000 0.977 10 T CB 1.794 70.635 68.868 -0.044 0.000 0.979 10 T HN 0.487 nan 8.240 nan 0.000 0.446 11 S N 1.965 117.696 115.700 0.051 0.000 2.614 11 S HA 0.681 5.152 4.470 0.000 0.000 0.288 11 S C -1.122 173.557 174.600 0.132 0.000 1.137 11 S CA -0.546 57.757 58.200 0.171 0.000 0.992 11 S CB 0.723 64.059 63.200 0.226 0.000 1.026 11 S HN 0.504 nan 8.310 nan 0.000 0.486 12 V N 4.393 124.383 119.914 0.126 0.000 2.540 12 V HA 0.586 4.706 4.120 0.000 0.000 0.302 12 V C 0.230 176.389 176.094 0.108 0.000 1.035 12 V CA -0.895 61.464 62.300 0.098 0.000 0.873 12 V CB 1.881 33.737 31.823 0.055 0.000 0.992 12 V HN 0.972 nan 8.190 nan 0.000 0.428 13 S N 5.192 120.964 115.700 0.119 0.000 2.545 13 S HA 0.457 4.927 4.470 0.000 0.000 0.275 13 S C -0.022 174.629 174.600 0.084 0.000 1.299 13 S CA -0.670 57.601 58.200 0.118 0.000 1.048 13 S CB 0.539 63.837 63.200 0.163 0.000 0.938 13 S HN 0.690 nan 8.310 nan 0.000 0.496 14 R N 2.607 123.150 120.500 0.072 0.000 2.790 14 R HA 0.292 4.632 4.340 0.000 0.000 0.274 14 R C -2.849 173.480 176.300 0.049 0.000 1.334 14 R CA -1.901 54.230 56.100 0.052 0.000 1.543 14 R CB 0.340 30.667 30.300 0.044 0.000 1.154 14 R HN 0.486 nan 8.270 nan 0.000 0.601 15 P HA -0.109 nan 4.420 nan 0.000 0.257 15 P C 0.997 178.318 177.300 0.035 0.000 1.162 15 P CA 1.228 64.358 63.100 0.050 0.000 0.762 15 P CB 0.480 32.211 31.700 0.051 0.000 0.753 16 G N 3.717 112.536 108.800 0.032 0.000 2.205 16 G HA2 -0.358 3.603 3.960 0.000 0.000 0.269 16 G HA3 -0.358 3.603 3.960 0.000 0.000 0.269 16 G C 0.783 175.696 174.900 0.022 0.000 0.977 16 G CA 0.041 45.155 45.100 0.024 0.000 0.652 16 G HN 0.587 nan 8.290 nan 0.000 0.539 17 R N 0.265 120.780 120.500 0.025 0.000 2.791 17 R HA 0.471 4.811 4.340 0.000 0.000 0.357 17 R C 1.319 177.634 176.300 0.026 0.000 1.173 17 R CA 0.490 56.603 56.100 0.022 0.000 1.060 17 R CB 0.111 30.424 30.300 0.020 0.000 1.406 17 R HN 1.257 nan 8.270 nan 0.000 0.580 18 G N 1.104 109.920 108.800 0.027 0.000 2.584 18 G HA2 -0.242 3.719 3.960 0.000 0.000 0.229 18 G HA3 -0.242 3.719 3.960 0.000 0.000 0.229 18 G C -0.582 174.341 174.900 0.038 0.000 1.320 18 G CA -0.772 44.346 45.100 0.030 0.000 0.891 18 G HN 0.234 nan 8.290 nan 0.000 0.573 19 E N 2.151 122.377 120.200 0.042 0.000 2.404 19 E HA 0.320 4.670 4.350 0.000 0.000 0.261 19 E C -1.456 175.186 176.600 0.070 0.000 1.074 19 E CA -0.721 55.711 56.400 0.054 0.000 0.917 19 E CB 0.365 30.099 29.700 0.056 0.000 0.965 19 E HN 0.475 nan 8.360 nan 0.000 0.433 20 P HA 0.129 nan 4.420 nan 0.000 0.274 20 P C -0.210 177.173 177.300 0.138 0.000 1.256 20 P CA -0.355 62.810 63.100 0.108 0.000 0.795 20 P CB 0.919 32.693 31.700 0.124 0.000 1.038 21 R N 0.723 121.308 120.500 0.143 0.000 2.410 21 R HA 0.404 4.744 4.340 0.000 0.000 0.288 21 R C -1.259 175.209 176.300 0.280 0.000 1.051 21 R CA -0.439 55.760 56.100 0.165 0.000 1.021 21 R CB 0.183 30.540 30.300 0.094 0.000 1.032 21 R HN 0.424 nan 8.270 nan 0.000 0.481 22 F N 6.512 126.541 119.950 0.131 0.000 2.716 22 F HA 0.398 4.925 4.527 0.000 0.000 0.354 22 F C -1.234 174.710 175.800 0.240 0.000 1.168 22 F CA -0.996 57.121 58.000 0.194 0.000 1.045 22 F CB 0.785 39.951 39.000 0.277 0.000 1.311 22 F HN 0.242 nan 8.300 nan 0.000 0.477 23 I N 4.749 125.159 120.570 -0.267 0.000 2.460 23 I HA 0.735 4.905 4.170 0.000 0.000 0.298 23 I C -0.197 175.626 176.117 -0.490 0.000 0.989 23 I CA -0.919 60.224 61.300 -0.262 0.000 1.173 23 I CB 1.141 39.047 38.000 -0.158 0.000 1.338 23 I HN 0.668 nan 8.210 nan 0.000 0.456 24 A N 6.230 128.855 122.820 -0.326 0.000 2.402 24 A HA 0.757 5.077 4.320 0.000 0.000 0.291 24 A C -0.774 176.654 177.584 -0.261 0.000 1.051 24 A CA -0.525 51.268 52.037 -0.406 0.000 0.716 24 A CB 1.636 20.481 19.000 -0.258 0.000 1.223 24 A HN 0.612 nan 8.150 nan 0.000 0.425 25 V N -0.246 119.498 119.914 -0.283 0.000 2.823 25 V HA 1.012 5.132 4.120 0.000 0.000 0.312 25 V C 0.058 176.032 176.094 -0.200 0.000 1.072 25 V CA -0.207 61.967 62.300 -0.210 0.000 0.937 25 V CB 1.689 33.456 31.823 -0.093 0.000 1.013 25 V HN 1.563 nan 8.190 nan 0.000 0.430 26 G N 2.136 110.661 108.800 -0.459 0.000 2.683 26 G HA2 0.672 4.632 3.960 0.000 0.000 0.299 26 G HA3 0.672 4.632 3.960 0.000 0.000 0.299 26 G C -1.756 172.860 174.900 -0.473 0.000 1.432 26 G CA -0.472 44.179 45.100 -0.748 0.000 0.978 26 G HN 0.637 nan 8.290 nan 0.000 0.513 27 Y N 0.707 121.035 120.300 0.046 0.000 2.602 27 Y HA 0.660 5.210 4.550 0.000 0.000 0.330 27 Y C 0.065 176.215 175.900 0.417 0.000 1.114 27 Y CA -0.995 57.305 58.100 0.333 0.000 1.182 27 Y CB 2.840 41.426 38.460 0.210 0.000 1.305 27 Y HN 0.310 nan 8.280 nan 0.000 0.502 28 V N 2.773 122.990 119.914 0.506 0.000 2.439 28 V HA 0.288 4.408 4.120 0.000 0.000 0.277 28 V C -0.691 175.587 176.094 0.307 0.000 1.008 28 V CA -0.689 61.781 62.300 0.283 0.000 0.846 28 V CB 0.427 32.318 31.823 0.113 0.000 1.031 28 V HN 0.962 nan 8.190 nan 0.000 0.441 29 D N 3.033 123.578 120.400 0.241 0.000 4.084 29 D HA -0.189 4.452 4.640 0.000 0.000 0.147 29 D C 0.456 176.871 176.300 0.191 0.000 0.905 29 D CA 1.523 55.618 54.000 0.159 0.000 1.071 29 D CB -0.364 40.526 40.800 0.149 0.000 0.563 29 D HN 0.613 nan 8.370 nan 0.000 0.588 30 D N 0.687 121.217 120.400 0.217 0.000 2.358 30 D HA 0.175 4.815 4.640 0.000 0.000 0.224 30 D C 0.095 176.756 176.300 0.603 0.000 1.123 30 D CA 0.556 54.724 54.000 0.280 0.000 0.833 30 D CB -0.064 40.807 40.800 0.119 0.000 0.946 30 D HN 0.335 nan 8.370 nan 0.000 0.505 31 T N -2.438 112.495 114.554 0.632 0.000 2.841 31 T HA 0.418 4.769 4.350 0.000 0.000 0.283 31 T C -0.296 174.661 174.700 0.429 0.000 1.000 31 T CA -0.958 61.463 62.100 0.535 0.000 0.977 31 T CB 2.738 71.862 68.868 0.428 0.000 0.979 31 T HN -0.125 nan 8.240 nan 0.000 0.446 32 Q N 1.970 121.740 119.800 -0.050 0.000 2.230 32 Q HA 0.510 4.851 4.340 0.000 0.000 0.253 32 Q C -0.693 175.213 176.000 -0.156 0.000 0.919 32 Q CA -0.895 54.521 55.803 -0.645 0.000 0.908 32 Q CB 0.681 28.771 28.738 -1.079 0.000 1.245 32 Q HN 0.880 nan 8.270 nan 0.000 0.437 33 F N 1.661 121.363 119.950 -0.413 0.000 2.876 33 F HA 0.331 4.858 4.527 0.001 0.000 0.344 33 F C -0.640 174.978 175.800 -0.303 0.000 1.029 33 F CA -0.419 57.314 58.000 -0.446 0.000 1.154 33 F CB 0.219 38.807 39.000 -0.687 0.000 1.040 33 F HN 0.184 nan 8.300 nan 0.000 0.576 34 V N 0.435 119.873 119.914 -0.792 0.000 3.159 34 V HA 0.938 5.058 4.120 0.000 0.000 0.308 34 V C -1.026 174.862 176.094 -0.343 0.000 1.190 34 V CA -1.200 60.826 62.300 -0.457 0.000 1.037 34 V CB 1.949 33.497 31.823 -0.457 0.000 1.060 34 V HN 0.555 nan 8.190 nan 0.000 0.437 35 R N 1.049 121.464 120.500 -0.143 0.000 2.690 35 R HA 0.849 5.189 4.340 0.000 0.000 0.269 35 R C -1.942 174.385 176.300 0.046 0.000 1.037 35 R CA -0.607 55.431 56.100 -0.103 0.000 0.877 35 R CB 1.486 31.695 30.300 -0.151 0.000 1.255 35 R HN 1.070 nan 8.270 nan 0.000 0.467 36 F N 1.046 120.937 119.950 -0.100 0.000 2.604 36 F HA 0.534 5.061 4.527 0.001 0.000 0.316 36 F C -1.815 173.954 175.800 -0.052 0.000 1.136 36 F CA -0.540 57.444 58.000 -0.027 0.000 0.989 36 F CB 2.493 41.528 39.000 0.059 0.000 1.258 36 F HN 0.705 nan 8.300 nan 0.000 0.451 37 D N 3.036 122.899 120.400 -0.896 0.000 2.479 37 D HA 0.159 4.799 4.640 0.000 0.000 0.246 37 D C 0.743 176.690 176.300 -0.589 0.000 1.336 37 D CA 0.382 54.082 54.000 -0.500 0.000 0.967 37 D CB 1.925 42.556 40.800 -0.283 0.000 1.275 37 D HN 0.581 nan 8.370 nan 0.000 0.577 38 S N 2.699 118.266 115.700 -0.221 0.000 2.421 38 S HA -0.284 4.186 4.470 0.000 0.000 0.239 38 S C 1.149 175.714 174.600 -0.058 0.000 1.054 38 S CA 1.446 59.660 58.200 0.024 0.000 1.035 38 S CB -0.032 63.321 63.200 0.255 0.000 0.840 38 S HN 0.410 nan 8.310 nan 0.000 0.475 39 D N 2.315 122.667 120.400 -0.080 0.000 2.234 39 D HA 0.364 5.004 4.640 0.000 0.000 0.205 39 D C 1.351 177.589 176.300 -0.103 0.000 0.962 39 D CA 0.954 54.913 54.000 -0.067 0.000 0.855 39 D CB -0.651 40.117 40.800 -0.053 0.000 0.951 39 D HN 0.683 nan 8.370 nan 0.000 0.500 40 A N 0.365 123.082 122.820 -0.171 0.000 2.339 40 A HA 0.392 4.712 4.320 0.000 0.000 0.272 40 A C 1.502 179.008 177.584 -0.129 0.000 1.182 40 A CA 0.706 52.642 52.037 -0.169 0.000 0.819 40 A CB 0.035 18.890 19.000 -0.242 0.000 1.115 40 A HN 0.177 nan 8.150 nan 0.000 0.512 41 A N -0.830 121.924 122.820 -0.110 0.000 1.881 41 A HA 0.155 4.475 4.320 0.000 0.000 0.210 41 A C 2.429 179.976 177.584 -0.062 0.000 1.239 41 A CA 1.601 53.594 52.037 -0.074 0.000 0.629 41 A CB -1.367 17.595 19.000 -0.063 0.000 0.906 41 A HN 1.654 nan 8.150 nan 0.000 0.460 42 S N -1.285 114.371 115.700 -0.073 0.000 2.374 42 S HA -0.284 4.186 4.470 0.000 0.000 0.227 42 S C 1.184 175.779 174.600 -0.009 0.000 1.037 42 S CA 1.930 60.102 58.200 -0.046 0.000 1.024 42 S CB -0.382 62.780 63.200 -0.063 0.000 0.861 42 S HN 0.764 nan 8.310 nan 0.000 0.456 43 Q N -0.015 119.761 119.800 -0.041 0.000 2.493 43 Q HA -0.149 4.191 4.340 0.000 0.000 0.260 43 Q C -0.303 175.859 176.000 0.270 0.000 0.905 43 Q CA 0.983 56.818 55.803 0.054 0.000 1.140 43 Q CB -1.478 27.314 28.738 0.089 0.000 1.435 43 Q HN 0.827 nan 8.270 nan 0.000 0.581 44 R N -0.696 119.921 120.500 0.195 0.000 2.919 44 R HA 0.611 4.952 4.340 0.000 0.000 0.260 44 R C -0.388 176.110 176.300 0.329 0.000 1.067 44 R CA -1.293 54.967 56.100 0.267 0.000 1.003 44 R CB 0.671 31.055 30.300 0.140 0.000 1.192 44 R HN 0.182 nan 8.270 nan 0.000 0.488 45 M N 2.086 121.909 119.600 0.373 0.000 2.251 45 M HA 0.097 4.578 4.480 0.000 0.000 0.346 45 M C -0.803 175.683 176.300 0.310 0.000 1.499 45 M CA 0.751 56.290 55.300 0.399 0.000 1.128 45 M CB 0.125 32.955 32.600 0.383 0.000 1.809 45 M HN 0.378 nan 8.290 nan 0.000 0.464 46 E N 7.275 127.555 120.200 0.133 0.000 2.191 46 E HA 0.510 4.861 4.350 0.000 0.000 0.274 46 E C -2.437 174.116 176.600 -0.078 0.000 0.948 46 E CA -1.954 54.370 56.400 -0.127 0.000 0.802 46 E CB 1.016 30.627 29.700 -0.149 0.000 1.137 46 E HN 0.514 nan 8.360 nan 0.000 0.397 47 P HA 0.131 nan 4.420 nan 0.000 0.274 47 P C -0.217 177.002 177.300 -0.134 0.000 1.256 47 P CA -0.240 62.833 63.100 -0.045 0.000 0.795 47 P CB 1.164 32.769 31.700 -0.159 0.000 1.038 48 R N -0.967 119.439 120.500 -0.156 0.000 2.504 48 R HA 0.390 4.730 4.340 0.000 0.000 0.341 48 R C -0.175 176.008 176.300 -0.196 0.000 0.905 48 R CA -0.087 55.903 56.100 -0.183 0.000 1.133 48 R CB 0.428 30.597 30.300 -0.218 0.000 1.704 48 R HN 0.609 nan 8.270 nan 0.000 0.503 49 A N 1.770 124.420 122.820 -0.283 0.000 2.393 49 A HA 0.594 4.915 4.320 0.000 0.000 0.306 49 A C -2.029 175.304 177.584 -0.418 0.000 1.050 49 A CA -1.283 50.515 52.037 -0.399 0.000 0.724 49 A CB 1.792 20.309 19.000 -0.806 0.000 1.248 49 A HN -0.172 nan 8.150 nan 0.000 0.424 50 P HA -0.131 nan 4.420 nan 0.000 0.220 50 P C 0.960 178.258 177.300 -0.004 0.000 1.148 50 P CA 1.182 64.239 63.100 -0.072 0.000 0.803 50 P CB -0.042 31.673 31.700 0.025 0.000 0.782 51 W N -1.001 120.329 121.300 0.051 0.000 3.077 51 W HA 0.179 4.839 4.660 0.001 0.000 0.245 51 W C 0.991 177.555 176.519 0.074 0.000 1.316 51 W CA -0.389 56.986 57.345 0.050 0.000 1.537 51 W CB -1.105 28.368 29.460 0.023 0.000 1.131 51 W HN -0.127 nan 8.180 nan 0.000 0.695 52 I N 1.364 121.788 120.570 -0.244 0.000 3.941 52 I HA 0.035 4.205 4.170 0.000 0.000 0.321 52 I C 1.951 178.211 176.117 0.237 0.000 1.284 52 I CA 0.602 61.844 61.300 -0.097 0.000 1.226 52 I CB -0.172 37.670 38.000 -0.265 0.000 1.045 52 I HN -0.147 nan 8.210 nan 0.000 0.420 53 E N 0.069 120.367 120.200 0.162 0.000 2.418 53 E HA -0.229 4.121 4.350 0.000 0.000 0.197 53 E C 1.703 178.442 176.600 0.232 0.000 1.026 53 E CA 0.738 57.257 56.400 0.198 0.000 0.862 53 E CB -0.013 29.719 29.700 0.053 0.000 0.799 53 E HN 0.688 nan 8.360 nan 0.000 0.518 54 Q N 0.800 120.723 119.800 0.205 0.000 2.389 54 Q HA 0.007 4.348 4.340 0.000 0.000 0.204 54 Q C 0.401 176.507 176.000 0.178 0.000 0.944 54 Q CA 0.360 56.269 55.803 0.176 0.000 0.908 54 Q CB 0.225 29.057 28.738 0.156 0.000 1.002 54 Q HN -0.020 nan 8.270 nan 0.000 0.493 55 E N 1.326 121.626 120.200 0.168 0.000 2.404 55 E HA 0.192 4.543 4.350 0.000 0.000 0.261 55 E C 0.186 176.944 176.600 0.263 0.000 1.074 55 E CA 0.564 57.005 56.400 0.068 0.000 0.917 55 E CB 0.832 30.280 29.700 -0.420 0.000 0.965 55 E HN 0.386 nan 8.360 nan 0.000 0.433 56 G N 1.259 110.199 108.800 0.234 0.000 2.543 56 G HA2 0.219 4.179 3.960 0.000 0.000 0.267 56 G HA3 0.219 4.179 3.960 0.000 0.000 0.267 56 G C -1.723 173.409 174.900 0.387 0.000 1.406 56 G CA -0.786 44.490 45.100 0.293 0.000 1.048 56 G HN 0.280 nan 8.290 nan 0.000 0.548 57 P HA -0.065 nan 4.420 nan 0.000 0.216 57 P C 1.695 179.144 177.300 0.247 0.000 1.153 57 P CA 1.746 65.021 63.100 0.291 0.000 0.848 57 P CB 0.055 31.869 31.700 0.191 0.000 0.787 58 E N -1.170 119.150 120.200 0.199 0.000 2.097 58 E HA -0.295 4.055 4.350 0.000 0.000 0.196 58 E C 1.991 178.673 176.600 0.138 0.000 1.000 58 E CA 1.152 57.646 56.400 0.157 0.000 0.804 58 E CB -1.435 28.359 29.700 0.156 0.000 0.740 58 E HN 0.248 nan 8.360 nan 0.000 0.454 59 Y N 0.494 120.796 120.300 0.003 0.000 2.089 59 Y HA -0.192 4.358 4.550 0.000 0.000 0.282 59 Y C 1.838 177.586 175.900 -0.253 0.000 1.139 59 Y CA 1.971 59.965 58.100 -0.176 0.000 1.123 59 Y CB -0.515 37.748 38.460 -0.328 0.000 0.980 59 Y HN 0.054 nan 8.280 nan 0.000 0.493 60 W N 0.643 122.050 121.300 0.177 0.000 2.374 60 W HA -0.126 4.535 4.660 0.000 0.000 0.288 60 W C 2.001 178.515 176.519 -0.009 0.000 1.218 60 W CA 1.178 58.558 57.345 0.058 0.000 1.245 60 W CB -0.451 29.097 29.460 0.146 0.000 1.126 60 W HN 0.104 nan 8.180 nan 0.000 0.545 61 D N -0.586 119.925 120.400 0.184 0.000 2.117 61 D HA -0.102 4.538 4.640 0.000 0.000 0.198 61 D C 2.451 178.764 176.300 0.021 0.000 0.982 61 D CA 1.864 55.931 54.000 0.111 0.000 0.828 61 D CB -0.932 39.930 40.800 0.104 0.000 0.967 61 D HN 0.127 nan 8.370 nan 0.000 0.464 62 G N 0.685 109.455 108.800 -0.050 0.000 2.414 62 G HA2 -0.227 3.733 3.960 0.000 0.000 0.215 62 G HA3 -0.227 3.733 3.960 0.000 0.000 0.215 62 G C 1.504 176.300 174.900 -0.173 0.000 1.188 62 G CA 0.445 45.478 45.100 -0.111 0.000 0.783 62 G HN 0.099 nan 8.290 nan 0.000 0.537 63 E N 0.522 120.533 120.200 -0.315 0.000 2.085 63 E HA -0.114 4.237 4.350 0.000 0.000 0.194 63 E C 2.738 179.272 176.600 -0.110 0.000 0.994 63 E CA 1.411 57.627 56.400 -0.307 0.000 0.801 63 E CB -0.901 28.481 29.700 -0.530 0.000 0.743 63 E HN 0.331 nan 8.360 nan 0.000 0.453 64 T N 1.038 115.589 114.554 -0.004 0.000 2.684 64 T HA -0.186 4.164 4.350 0.000 0.000 0.267 64 T C 1.941 176.624 174.700 -0.029 0.000 1.036 64 T CA 1.593 63.723 62.100 0.050 0.000 1.148 64 T CB -0.149 68.795 68.868 0.126 0.000 0.863 64 T HN 0.189 nan 8.240 nan 0.000 0.436 65 R N 1.136 121.618 120.500 -0.030 0.000 2.096 65 R HA -0.120 4.220 4.340 0.000 0.000 0.240 65 R C 2.275 178.537 176.300 -0.062 0.000 1.139 65 R CA 1.651 57.726 56.100 -0.042 0.000 0.952 65 R CB -0.107 30.174 30.300 -0.033 0.000 0.854 65 R HN 0.319 nan 8.270 nan 0.000 0.436 66 K N -0.272 120.087 120.400 -0.069 0.000 2.148 66 K HA -0.081 4.239 4.320 0.000 0.000 0.204 66 K C 1.939 178.540 176.600 0.002 0.000 1.050 66 K CA 1.113 57.384 56.287 -0.027 0.000 0.942 66 K CB -0.041 32.421 32.500 -0.064 0.000 0.724 66 K HN 0.096 nan 8.250 nan 0.000 0.446 67 V N 1.674 121.516 119.914 -0.120 0.000 2.871 67 V HA -0.140 3.980 4.120 0.000 0.000 0.256 67 V C 1.699 177.653 176.094 -0.233 0.000 1.082 67 V CA 1.473 63.686 62.300 -0.146 0.000 1.105 67 V CB -0.175 31.506 31.823 -0.237 0.000 0.713 67 V HN 0.235 nan 8.190 nan 0.000 0.473 68 K N -0.158 120.095 120.400 -0.246 0.000 2.228 68 K HA 0.074 4.394 4.320 0.000 0.000 0.202 68 K C 2.130 178.614 176.600 -0.193 0.000 1.051 68 K CA 1.053 57.189 56.287 -0.252 0.000 0.960 68 K CB -0.098 32.316 32.500 -0.144 0.000 0.743 68 K HN 0.496 nan 8.250 nan 0.000 0.458 69 A N 1.257 124.007 122.820 -0.116 0.000 1.855 69 A HA -0.171 4.149 4.320 0.000 0.000 0.215 69 A C 1.722 179.211 177.584 -0.160 0.000 1.191 69 A CA 1.375 53.344 52.037 -0.113 0.000 0.613 69 A CB -0.794 18.165 19.000 -0.068 0.000 0.829 69 A HN 0.235 nan 8.150 nan 0.000 0.442 70 H N -0.470 118.451 119.070 -0.247 0.000 2.390 70 H HA -0.108 4.448 4.556 0.000 0.000 0.298 70 H C 2.601 177.669 175.328 -0.434 0.000 1.106 70 H CA 1.737 57.636 56.048 -0.249 0.000 1.297 70 H CB -0.130 29.553 29.762 -0.131 0.000 1.375 70 H HN 0.515 nan 8.280 nan 0.000 0.509 71 S N -0.504 114.768 115.700 -0.713 0.000 2.355 71 S HA -0.207 4.263 4.470 0.000 0.000 0.222 71 S C 2.202 176.529 174.600 -0.456 0.000 1.031 71 S CA 1.313 58.808 58.200 -1.176 0.000 0.993 71 S CB -0.077 62.542 63.200 -0.969 0.000 0.859 71 S HN 0.341 nan 8.310 nan 0.000 0.453 72 Q N 1.167 120.786 119.800 -0.302 0.000 2.061 72 Q HA -0.108 4.233 4.340 0.000 0.000 0.204 72 Q C 2.295 178.198 176.000 -0.162 0.000 0.984 72 Q CA 2.742 58.436 55.803 -0.182 0.000 0.846 72 Q CB -1.520 27.129 28.738 -0.148 0.000 0.902 72 Q HN 0.611 nan 8.270 nan 0.000 0.421 73 T N -1.348 113.083 114.554 -0.205 0.000 2.674 73 T HA -0.209 4.141 4.350 0.000 0.000 0.265 73 T C 1.510 176.096 174.700 -0.190 0.000 1.039 73 T CA 1.896 63.867 62.100 -0.216 0.000 1.150 73 T CB -0.433 68.254 68.868 -0.303 0.000 0.864 73 T HN 0.596 nan 8.240 nan 0.000 0.427 74 H N 0.179 119.199 119.070 -0.083 0.000 2.352 74 H HA 0.055 4.612 4.556 0.000 0.000 0.299 74 H C 2.622 177.949 175.328 -0.001 0.000 1.097 74 H CA 1.870 57.929 56.048 0.018 0.000 1.311 74 H CB -0.100 29.700 29.762 0.063 0.000 1.377 74 H HN 0.218 nan 8.280 nan 0.000 0.504 75 R N 0.504 121.030 120.500 0.042 0.000 2.103 75 R HA -0.152 4.188 4.340 0.000 0.000 0.242 75 R C 2.036 178.338 176.300 0.003 0.000 1.142 75 R CA 1.630 57.745 56.100 0.024 0.000 0.960 75 R CB -0.424 29.861 30.300 -0.024 0.000 0.858 75 R HN 0.215 nan 8.270 nan 0.000 0.439 76 V N 1.508 121.400 119.914 -0.038 0.000 2.307 76 V HA -0.222 3.899 4.120 0.000 0.000 0.245 76 V C 1.686 177.729 176.094 -0.084 0.000 1.045 76 V CA 2.085 64.345 62.300 -0.067 0.000 1.024 76 V CB -0.466 31.304 31.823 -0.088 0.000 0.651 76 V HN 0.364 nan 8.190 nan 0.000 0.449 77 D N 0.039 120.399 120.400 -0.068 0.000 2.172 77 D HA -0.193 4.447 4.640 0.000 0.000 0.196 77 D C 2.062 178.296 176.300 -0.110 0.000 0.999 77 D CA 1.285 55.229 54.000 -0.092 0.000 0.856 77 D CB -0.284 40.532 40.800 0.026 0.000 0.934 77 D HN 0.352 nan 8.370 nan 0.000 0.453 78 L N 0.181 121.399 121.223 -0.008 0.000 2.083 78 L HA -0.078 4.262 4.340 0.000 0.000 0.209 78 L C 2.528 179.360 176.870 -0.063 0.000 1.083 78 L CA 1.413 56.263 54.840 0.017 0.000 0.752 78 L CB -0.483 41.636 42.059 0.101 0.000 0.899 78 L HN 0.099 nan 8.230 nan 0.000 0.433 79 G N -1.343 107.406 108.800 -0.085 0.000 2.396 79 G HA2 -0.171 3.789 3.960 0.000 0.000 0.214 79 G HA3 -0.171 3.789 3.960 0.000 0.000 0.214 79 G C 1.541 176.314 174.900 -0.211 0.000 1.166 79 G CA 0.950 45.983 45.100 -0.110 0.000 0.793 79 G HN 0.229 nan 8.290 nan 0.000 0.533 80 T N 1.844 116.217 114.554 -0.301 0.000 2.580 80 T HA -0.139 4.212 4.350 0.000 0.000 0.265 80 T C 2.432 176.662 174.700 -0.783 0.000 1.063 80 T CA 1.346 63.113 62.100 -0.556 0.000 1.170 80 T CB -0.410 68.110 68.868 -0.580 0.000 0.863 80 T HN 0.145 nan 8.240 nan 0.000 0.418 81 L N 0.514 121.370 121.223 -0.611 0.000 1.990 81 L HA -0.189 4.151 4.340 0.000 0.000 0.213 81 L C 2.838 179.613 176.870 -0.158 0.000 1.072 81 L CA 1.789 56.364 54.840 -0.441 0.000 0.755 81 L CB -0.610 41.037 42.059 -0.687 0.000 0.889 81 L HN 0.186 nan 8.230 nan 0.000 0.432 82 R N 0.166 120.573 120.500 -0.154 0.000 2.154 82 R HA -0.183 4.157 4.340 0.000 0.000 0.248 82 R C 2.175 178.467 176.300 -0.012 0.000 1.155 82 R CA 1.590 57.654 56.100 -0.060 0.000 0.979 82 R CB -0.475 29.779 30.300 -0.077 0.000 0.869 82 R HN 0.468 nan 8.270 nan 0.000 0.452 83 G N -0.338 108.402 108.800 -0.099 0.000 2.414 83 G HA2 -0.258 3.702 3.960 0.000 0.000 0.215 83 G HA3 -0.258 3.702 3.960 0.000 0.000 0.215 83 G C 0.833 175.761 174.900 0.047 0.000 1.188 83 G CA 0.635 45.700 45.100 -0.057 0.000 0.783 83 G HN 0.257 nan 8.290 nan 0.000 0.537 84 Y N 0.609 120.839 120.300 -0.117 0.000 2.029 84 Y HA -0.219 4.331 4.550 0.000 0.000 0.269 84 Y C 2.474 178.189 175.900 -0.308 0.000 1.201 84 Y CA 1.001 58.946 58.100 -0.258 0.000 1.115 84 Y CB -1.266 36.960 38.460 -0.389 0.000 0.945 84 Y HN 0.358 nan 8.280 nan 0.000 0.497 85 Y N -0.182 120.220 120.300 0.171 0.000 2.471 85 Y HA 0.092 4.642 4.550 0.001 0.000 0.286 85 Y C 1.106 177.054 175.900 0.080 0.000 1.188 85 Y CA 0.214 58.388 58.100 0.123 0.000 1.286 85 Y CB -0.732 37.825 38.460 0.161 0.000 1.072 85 Y HN 0.237 nan 8.280 nan 0.000 0.517 86 N N 1.889 120.682 118.700 0.156 0.000 2.699 86 N HA -0.249 4.492 4.740 0.000 0.000 0.256 86 N C -0.700 174.875 175.510 0.109 0.000 0.993 86 N CA 0.004 53.114 53.050 0.100 0.000 0.759 86 N CB -0.453 38.078 38.487 0.073 0.000 0.906 86 N HN 0.567 nan 8.380 nan 0.000 0.541 87 Q N 0.112 119.978 119.800 0.111 0.000 2.249 87 Q HA 0.360 4.701 4.340 0.000 0.000 0.226 87 Q C 0.477 176.522 176.000 0.075 0.000 0.983 87 Q CA -0.495 55.367 55.803 0.098 0.000 0.930 87 Q CB 1.034 29.807 28.738 0.058 0.000 1.193 87 Q HN 0.457 nan 8.270 nan 0.000 0.508 88 S N -0.473 115.286 115.700 0.099 0.000 2.601 88 S HA 0.089 4.560 4.470 0.000 0.000 0.271 88 S C 0.408 175.066 174.600 0.097 0.000 1.305 88 S CA -0.614 57.636 58.200 0.084 0.000 1.022 88 S CB 0.882 64.129 63.200 0.078 0.000 0.940 88 S HN 0.645 nan 8.310 nan 0.000 0.525 89 E N 1.288 121.530 120.200 0.069 0.000 2.347 89 E HA -0.010 4.340 4.350 0.000 0.000 0.196 89 E C 2.020 178.667 176.600 0.079 0.000 1.008 89 E CA 0.744 57.185 56.400 0.069 0.000 0.852 89 E CB -0.353 29.374 29.700 0.044 0.000 0.783 89 E HN 0.812 nan 8.360 nan 0.000 0.505 90 A N 1.865 124.729 122.820 0.073 0.000 1.972 90 A HA 0.011 4.331 4.320 0.000 0.000 0.219 90 A C 1.510 179.131 177.584 0.062 0.000 1.169 90 A CA 1.195 53.267 52.037 0.059 0.000 0.635 90 A CB -0.464 18.563 19.000 0.045 0.000 0.810 90 A HN 0.255 nan 8.150 nan 0.000 0.446 91 G N -1.298 107.562 108.800 0.100 0.000 2.462 91 G HA2 0.451 4.411 3.960 0.000 0.000 0.319 91 G HA3 0.451 4.411 3.960 0.000 0.000 0.319 91 G C -0.343 174.601 174.900 0.074 0.000 1.171 91 G CA 0.268 45.400 45.100 0.053 0.000 0.920 91 G HN 0.243 nan 8.290 nan 0.000 0.499 92 S N -0.590 115.060 115.700 -0.082 0.000 2.525 92 S HA 0.615 5.085 4.470 0.000 0.000 0.290 92 S C -0.712 173.714 174.600 -0.290 0.000 1.152 92 S CA -0.634 57.539 58.200 -0.045 0.000 1.072 92 S CB 0.505 63.682 63.200 -0.038 0.000 1.027 92 S HN 0.591 nan 8.310 nan 0.000 0.500 93 H N 0.762 119.836 119.070 0.007 0.000 2.834 93 H HA 0.582 5.138 4.556 0.001 0.000 0.369 93 H C -0.468 174.854 175.328 -0.011 0.000 1.174 93 H CA -0.470 55.548 56.048 -0.049 0.000 1.165 93 H CB 1.927 31.694 29.762 0.008 0.000 1.820 93 H HN 0.494 nan 8.280 nan 0.000 0.558 94 T N 1.541 116.105 114.554 0.016 0.000 2.841 94 T HA 0.532 4.883 4.350 0.000 0.000 0.283 94 T C -0.792 173.975 174.700 0.112 0.000 1.000 94 T CA -0.683 61.444 62.100 0.045 0.000 0.977 94 T CB 1.262 70.116 68.868 -0.025 0.000 0.979 94 T HN 0.206 nan 8.240 nan 0.000 0.446 95 V N 3.222 123.215 119.914 0.131 0.000 2.680 95 V HA 0.575 4.696 4.120 0.000 0.000 0.309 95 V C -0.661 175.403 176.094 -0.050 0.000 1.052 95 V CA -0.781 61.577 62.300 0.096 0.000 0.908 95 V CB 2.048 33.993 31.823 0.203 0.000 1.001 95 V HN 0.844 nan 8.190 nan 0.000 0.431 96 Q N 3.142 122.842 119.800 -0.166 0.000 2.359 96 Q HA 0.641 4.981 4.340 0.000 0.000 0.274 96 Q C -1.037 174.869 176.000 -0.156 0.000 1.074 96 Q CA -0.727 55.015 55.803 -0.102 0.000 0.810 96 Q CB 3.366 32.094 28.738 -0.015 0.000 1.342 96 Q HN 0.614 nan 8.270 nan 0.000 0.427 97 R N 2.531 123.052 120.500 0.036 0.000 2.673 97 R HA 0.639 4.979 4.340 0.000 0.000 0.281 97 R C -1.750 174.644 176.300 0.157 0.000 0.991 97 R CA -0.568 55.615 56.100 0.138 0.000 0.896 97 R CB 1.851 32.374 30.300 0.372 0.000 1.201 97 R HN 0.684 nan 8.270 nan 0.000 0.457 98 M N 5.042 124.657 119.600 0.025 0.000 2.324 98 M HA 0.332 4.813 4.480 0.000 0.000 0.288 98 M C -2.164 174.139 176.300 0.006 0.000 1.097 98 M CA -0.612 54.591 55.300 -0.162 0.000 0.928 98 M CB 1.972 34.405 32.600 -0.278 0.000 1.648 98 M HN 0.709 nan 8.290 nan 0.000 0.460 99 Y N 1.799 122.152 120.300 0.088 0.000 2.609 99 Y HA 0.934 5.485 4.550 0.001 0.000 0.336 99 Y C -0.599 175.512 175.900 0.353 0.000 1.129 99 Y CA -0.455 57.816 58.100 0.285 0.000 1.040 99 Y CB 1.035 39.753 38.460 0.430 0.000 1.310 99 Y HN 0.900 nan 8.280 nan 0.000 0.460 100 G N -0.478 108.771 108.800 0.749 0.000 2.356 100 G HA2 0.523 4.483 3.960 0.000 0.000 0.281 100 G HA3 0.523 4.483 3.960 0.000 0.000 0.281 100 G C -1.493 173.740 174.900 0.554 0.000 1.246 100 G CA -0.298 45.184 45.100 0.636 0.000 0.889 100 G HN 1.697 nan 8.290 nan 0.000 0.486 101 c N -1.350 117.498 118.600 0.414 0.000 3.241 101 c HA 0.904 5.474 4.570 0.000 0.000 0.312 101 c C -1.714 172.477 174.090 0.168 0.000 1.350 101 c CA -1.153 55.352 56.329 0.293 0.000 1.415 101 c CB 1.720 44.400 42.510 0.282 0.000 1.770 101 c HN 0.752 nan 8.230 nan 0.000 0.466 102 D N 0.800 121.196 120.400 -0.006 0.000 2.619 102 D HA 0.676 5.317 4.640 0.000 0.000 0.241 102 D C -0.570 175.647 176.300 -0.139 0.000 1.087 102 D CA -0.017 53.967 54.000 -0.026 0.000 0.851 102 D CB 2.247 43.059 40.800 0.019 0.000 1.474 102 D HN 1.030 nan 8.370 nan 0.000 0.478 103 V N -1.128 118.758 119.914 -0.047 0.000 2.823 103 V HA 0.959 5.079 4.120 0.000 0.000 0.312 103 V C 0.505 176.639 176.094 0.067 0.000 1.072 103 V CA -0.669 61.627 62.300 -0.006 0.000 0.937 103 V CB 1.574 33.404 31.823 0.012 0.000 1.013 103 V HN 0.501 nan 8.190 nan 0.000 0.430 104 G N 1.706 110.572 108.800 0.110 0.000 2.508 104 G HA2 0.398 4.358 3.960 0.000 0.000 0.278 104 G HA3 0.398 4.358 3.960 0.000 0.000 0.278 104 G C 1.063 176.132 174.900 0.282 0.000 1.389 104 G CA 0.118 45.300 45.100 0.136 0.000 1.050 104 G HN 1.517 nan 8.290 nan 0.000 0.522 105 S N -0.416 115.407 115.700 0.206 0.000 2.399 105 S HA -0.171 4.299 4.470 0.000 0.000 0.231 105 S C 1.547 176.252 174.600 0.175 0.000 1.022 105 S CA 1.850 60.183 58.200 0.222 0.000 0.983 105 S CB -0.411 62.845 63.200 0.094 0.000 0.803 105 S HN 0.665 nan 8.310 nan 0.000 0.480 106 D N -1.305 119.179 120.400 0.141 0.000 2.363 106 D HA -0.077 4.563 4.640 0.000 0.000 0.226 106 D C -0.056 176.371 176.300 0.212 0.000 1.020 106 D CA -0.060 53.989 54.000 0.081 0.000 0.892 106 D CB -0.788 40.051 40.800 0.066 0.000 0.900 106 D HN 0.444 nan 8.370 nan 0.000 0.531 107 W N 0.682 122.007 121.300 0.041 0.000 4.233 107 W HA -0.253 4.407 4.660 0.001 0.000 0.328 107 W C -0.108 176.436 176.519 0.041 0.000 1.212 107 W CA -0.329 57.041 57.345 0.041 0.000 0.752 107 W CB -2.284 27.178 29.460 0.003 0.000 2.277 107 W HN 0.110 nan 8.180 nan 0.000 1.465 108 R N -0.548 120.098 120.500 0.244 0.000 2.608 108 R HA 0.548 4.888 4.340 0.000 0.000 0.255 108 R C 0.483 176.889 176.300 0.178 0.000 1.086 108 R CA -1.250 54.964 56.100 0.191 0.000 1.125 108 R CB 0.441 30.832 30.300 0.152 0.000 1.193 108 R HN -0.182 nan 8.270 nan 0.000 0.553 109 F N 0.869 120.852 119.950 0.055 0.000 2.628 109 F HA -0.074 4.453 4.527 0.000 0.000 0.346 109 F C 0.883 176.708 175.800 0.043 0.000 1.188 109 F CA 0.681 58.705 58.000 0.040 0.000 1.376 109 F CB 0.500 39.511 39.000 0.018 0.000 1.104 109 F HN 0.382 nan 8.300 nan 0.000 0.616 110 L N 2.410 123.168 121.223 -0.776 0.000 2.824 110 L HA 0.398 4.738 4.340 0.000 0.000 0.284 110 L C -0.639 175.899 176.870 -0.553 0.000 1.031 110 L CA 0.438 55.029 54.840 -0.414 0.000 1.226 110 L CB 0.032 41.964 42.059 -0.211 0.000 2.283 110 L HN 0.637 nan 8.230 nan 0.000 0.569 111 R N -1.050 118.877 120.500 -0.956 0.000 2.710 111 R HA 0.728 5.068 4.340 0.000 0.000 0.270 111 R C -1.069 174.861 176.300 -0.617 0.000 1.021 111 R CA -0.418 55.304 56.100 -0.630 0.000 0.889 111 R CB 1.714 31.821 30.300 -0.322 0.000 1.243 111 R HN 0.129 nan 8.270 nan 0.000 0.464 112 G N 0.982 109.549 108.800 -0.389 0.000 2.682 112 G HA2 0.671 4.631 3.960 0.000 0.000 0.300 112 G HA3 0.671 4.631 3.960 0.000 0.000 0.300 112 G C -1.788 172.920 174.900 -0.320 0.000 1.391 112 G CA -0.298 44.800 45.100 -0.003 0.000 0.990 112 G HN 0.336 nan 8.290 nan 0.000 0.501 113 Y N -0.097 120.371 120.300 0.281 0.000 2.638 113 Y HA 0.737 5.287 4.550 0.001 0.000 0.339 113 Y C -0.041 176.113 175.900 0.425 0.000 1.084 113 Y CA -0.979 57.291 58.100 0.284 0.000 1.068 113 Y CB 2.749 41.340 38.460 0.218 0.000 1.294 113 Y HN 0.625 nan 8.280 nan 0.000 0.480 114 H N 1.145 120.512 119.070 0.495 0.000 5.313 114 H HA 0.168 4.724 4.556 0.001 0.000 0.797 114 H C -1.910 173.727 175.328 0.515 0.000 1.957 114 H CA -0.424 55.930 56.048 0.510 0.000 1.552 114 H CB 0.348 30.390 29.762 0.466 0.000 3.837 114 H HN 0.830 nan 8.280 nan 0.000 0.646 115 Q N 2.017 121.997 119.800 0.300 0.000 2.222 115 Q HA 0.423 4.763 4.340 0.000 0.000 0.252 115 Q C -1.261 174.942 176.000 0.338 0.000 0.926 115 Q CA -0.561 55.451 55.803 0.349 0.000 0.899 115 Q CB 2.218 31.109 28.738 0.254 0.000 1.250 115 Q HN 0.470 nan 8.270 nan 0.000 0.441 116 Y N 0.406 120.902 120.300 0.327 0.000 2.406 116 Y HA 0.713 5.264 4.550 0.000 0.000 0.340 116 Y C -1.322 174.783 175.900 0.342 0.000 0.975 116 Y CA -0.732 57.577 58.100 0.348 0.000 1.056 116 Y CB 1.336 40.068 38.460 0.454 0.000 1.210 116 Y HN 0.693 nan 8.280 nan 0.000 0.448 117 A N 4.654 127.518 122.820 0.073 0.000 2.413 117 A HA 0.738 5.059 4.320 0.000 0.000 0.307 117 A C -2.500 175.198 177.584 0.191 0.000 1.087 117 A CA -0.604 51.552 52.037 0.197 0.000 0.750 117 A CB 1.310 20.379 19.000 0.114 0.000 1.296 117 A HN 0.689 nan 8.150 nan 0.000 0.423 118 Y N 0.585 120.964 120.300 0.131 0.000 2.457 118 Y HA 0.428 4.979 4.550 0.001 0.000 0.343 118 Y C -0.318 175.619 175.900 0.062 0.000 0.994 118 Y CA -1.007 57.140 58.100 0.078 0.000 1.031 118 Y CB 1.540 40.051 38.460 0.085 0.000 1.246 118 Y HN 0.883 nan 8.280 nan 0.000 0.449 119 D N 4.323 124.455 120.400 -0.446 0.000 2.702 119 D HA -0.188 4.452 4.640 0.000 0.000 0.233 119 D C 1.160 177.370 176.300 -0.150 0.000 1.164 119 D CA 2.238 56.018 54.000 -0.367 0.000 0.638 119 D CB -1.051 39.439 40.800 -0.518 0.000 1.041 119 D HN 1.321 nan 8.370 nan 0.000 0.422 120 G N -0.294 108.466 108.800 -0.066 0.000 2.176 120 G HA2 -0.332 3.628 3.960 0.000 0.000 0.253 120 G HA3 -0.332 3.628 3.960 0.000 0.000 0.253 120 G C 0.138 175.052 174.900 0.023 0.000 0.979 120 G CA 0.757 45.845 45.100 -0.021 0.000 0.641 120 G HN 0.763 nan 8.290 nan 0.000 0.530 121 K N 0.241 120.679 120.400 0.062 0.000 2.525 121 K HA 0.502 4.823 4.320 0.000 0.000 0.254 121 K C -0.970 175.741 176.600 0.185 0.000 0.934 121 K CA -1.060 55.289 56.287 0.103 0.000 0.802 121 K CB 1.861 34.408 32.500 0.079 0.000 1.295 121 K HN -0.065 nan 8.250 nan 0.000 0.433 122 D N 2.293 122.802 120.400 0.182 0.000 2.908 122 D HA -0.197 4.443 4.640 0.000 0.000 0.215 122 D C -0.161 176.323 176.300 0.307 0.000 1.095 122 D CA 1.068 55.209 54.000 0.236 0.000 0.812 122 D CB 0.329 41.238 40.800 0.181 0.000 1.180 122 D HN 0.678 nan 8.370 nan 0.000 0.512 123 Y N 2.226 122.685 120.300 0.264 0.000 2.638 123 Y HA 0.359 4.909 4.550 0.000 0.000 0.275 123 Y C 0.199 176.198 175.900 0.164 0.000 1.122 123 Y CA -0.091 58.167 58.100 0.263 0.000 1.266 123 Y CB 0.965 39.672 38.460 0.412 0.000 1.317 123 Y HN 0.479 nan 8.280 nan 0.000 0.501 124 I N 0.576 121.297 120.570 0.251 0.000 2.746 124 I HA 0.579 4.749 4.170 0.000 0.000 0.290 124 I C -2.127 174.234 176.117 0.408 0.000 1.600 124 I CA -0.670 60.715 61.300 0.142 0.000 1.019 124 I CB 1.594 39.517 38.000 -0.127 0.000 1.426 124 I HN 0.040 nan 8.210 nan 0.000 0.460 125 A N 5.977 129.064 122.820 0.445 0.000 2.539 125 A HA 0.764 5.084 4.320 0.000 0.000 0.296 125 A C -2.014 175.933 177.584 0.606 0.000 1.073 125 A CA -0.540 51.826 52.037 0.548 0.000 0.700 125 A CB 1.835 21.057 19.000 0.370 0.000 1.296 125 A HN 0.655 nan 8.150 nan 0.000 0.405 126 L N 1.577 123.113 121.223 0.521 0.000 2.305 126 L HA 0.381 4.721 4.340 0.000 0.000 0.281 126 L C 0.421 177.328 176.870 0.062 0.000 1.085 126 L CA 0.121 55.008 54.840 0.077 0.000 0.813 126 L CB 0.536 42.541 42.059 -0.090 0.000 1.157 126 L HN 0.692 nan 8.230 nan 0.000 0.436 127 K N 3.232 123.605 120.400 -0.044 0.000 2.120 127 K HA 0.052 4.372 4.320 0.000 0.000 0.245 127 K C 0.755 177.329 176.600 -0.043 0.000 1.024 127 K CA -0.385 55.896 56.287 -0.010 0.000 0.906 127 K CB 0.622 33.107 32.500 -0.024 0.000 1.051 127 K HN 0.659 nan 8.250 nan 0.000 0.491 128 E N 1.310 121.494 120.200 -0.027 0.000 2.209 128 E HA -0.213 4.138 4.350 0.000 0.000 0.196 128 E C 1.078 177.648 176.600 -0.050 0.000 0.993 128 E CA 1.410 57.778 56.400 -0.054 0.000 0.819 128 E CB 0.138 29.816 29.700 -0.038 0.000 0.745 128 E HN 0.545 nan 8.360 nan 0.000 0.477 129 D N 0.273 120.642 120.400 -0.052 0.000 2.348 129 D HA -0.188 4.452 4.640 0.000 0.000 0.216 129 D C 1.144 177.393 176.300 -0.085 0.000 0.970 129 D CA 0.437 54.405 54.000 -0.054 0.000 0.889 129 D CB -0.288 40.481 40.800 -0.052 0.000 0.912 129 D HN 0.331 nan 8.370 nan 0.000 0.524 130 L N -0.927 120.219 121.223 -0.129 0.000 4.040 130 L HA -0.257 4.083 4.340 0.000 0.000 0.410 130 L C 0.840 177.570 176.870 -0.233 0.000 1.187 130 L CA 0.549 55.279 54.840 -0.184 0.000 0.956 130 L CB -1.504 40.486 42.059 -0.115 0.000 2.022 130 L HN 0.268 nan 8.230 nan 0.000 0.897 131 R N -1.604 118.754 120.500 -0.237 0.000 2.556 131 R HA 0.304 4.645 4.340 0.000 0.000 0.276 131 R C 0.649 176.796 176.300 -0.256 0.000 0.931 131 R CA 0.488 56.464 56.100 -0.206 0.000 1.061 131 R CB 1.234 31.470 30.300 -0.107 0.000 1.432 131 R HN 0.190 nan 8.270 nan 0.000 0.547 132 S N 0.109 115.633 115.700 -0.294 0.000 2.566 132 S HA 0.606 5.077 4.470 0.000 0.000 0.298 132 S C -1.677 172.751 174.600 -0.287 0.000 1.083 132 S CA -0.636 57.434 58.200 -0.217 0.000 0.978 132 S CB 1.061 64.214 63.200 -0.078 0.000 1.073 132 S HN 0.227 nan 8.310 nan 0.000 0.491 133 W N 1.075 122.388 121.300 0.022 0.000 2.666 133 W HA 0.468 5.128 4.660 0.001 0.000 0.334 133 W C -0.452 176.067 176.519 0.001 0.000 1.051 133 W CA -0.711 56.657 57.345 0.038 0.000 1.224 133 W CB 2.009 31.489 29.460 0.035 0.000 1.405 133 W HN 0.418 nan 8.180 nan 0.000 0.513 134 T N 2.636 117.372 114.554 0.303 0.000 2.788 134 T HA 0.610 4.960 4.350 0.000 0.000 0.296 134 T C -0.105 174.641 174.700 0.076 0.000 1.009 134 T CA -0.474 61.715 62.100 0.148 0.000 0.949 134 T CB 0.727 69.678 68.868 0.138 0.000 0.946 134 T HN 0.480 nan 8.240 nan 0.000 0.453 135 A N 2.178 124.983 122.820 -0.024 0.000 2.306 135 A HA 0.768 5.088 4.320 0.000 0.000 0.314 135 A C 1.147 178.667 177.584 -0.105 0.000 1.164 135 A CA -0.703 51.247 52.037 -0.145 0.000 0.822 135 A CB 0.567 19.432 19.000 -0.225 0.000 1.130 135 A HN 0.939 nan 8.150 nan 0.000 0.496 136 A N 1.526 124.260 122.820 -0.142 0.000 2.308 136 A HA 0.448 4.768 4.320 0.000 0.000 0.217 136 A C 0.375 177.936 177.584 -0.039 0.000 1.216 136 A CA 0.924 52.929 52.037 -0.053 0.000 0.864 136 A CB -0.281 18.722 19.000 0.006 0.000 0.902 136 A HN 0.968 nan 8.150 nan 0.000 0.499 137 D N -3.849 116.495 120.400 -0.094 0.000 2.879 137 D HA 0.049 4.689 4.640 0.000 0.000 0.346 137 D C 0.214 176.452 176.300 -0.104 0.000 1.390 137 D CA -0.568 53.404 54.000 -0.046 0.000 0.838 137 D CB -0.369 40.464 40.800 0.055 0.000 1.416 137 D HN -0.187 nan 8.370 nan 0.000 0.493 138 M N 0.403 119.952 119.600 -0.084 0.000 2.229 138 M HA 0.136 4.616 4.480 0.000 0.000 0.264 138 M C 2.091 178.253 176.300 -0.230 0.000 1.063 138 M CA 1.915 57.139 55.300 -0.128 0.000 1.114 138 M CB -1.661 30.878 32.600 -0.101 0.000 1.387 138 M HN 0.652 nan 8.290 nan 0.000 0.420 139 A N -0.069 122.579 122.820 -0.288 0.000 1.858 139 A HA 0.013 4.333 4.320 0.000 0.000 0.216 139 A C 2.283 179.588 177.584 -0.464 0.000 1.190 139 A CA 2.031 53.774 52.037 -0.490 0.000 0.617 139 A CB -1.158 17.454 19.000 -0.647 0.000 0.827 139 A HN 0.456 nan 8.150 nan 0.000 0.443 140 A N -1.089 121.459 122.820 -0.452 0.000 2.234 140 A HA -0.153 4.167 4.320 0.000 0.000 0.216 140 A C 1.990 179.264 177.584 -0.517 0.000 1.167 140 A CA 1.564 53.130 52.037 -0.786 0.000 0.698 140 A CB -0.406 17.949 19.000 -1.075 0.000 0.779 140 A HN 0.573 nan 8.150 nan 0.000 0.475 141 Q N -0.703 118.892 119.800 -0.341 0.000 2.049 141 Q HA -0.098 4.242 4.340 0.000 0.000 0.198 141 Q C 2.165 178.105 176.000 -0.101 0.000 0.971 141 Q CA 1.953 57.623 55.803 -0.221 0.000 0.833 141 Q CB -1.197 27.516 28.738 -0.042 0.000 0.896 141 Q HN 0.653 nan 8.270 nan 0.000 0.434 142 T N 1.390 115.862 114.554 -0.138 0.000 2.685 142 T HA -0.170 4.181 4.350 0.000 0.000 0.268 142 T C 1.915 176.505 174.700 -0.182 0.000 1.034 142 T CA 2.094 64.107 62.100 -0.145 0.000 1.149 142 T CB -0.456 68.134 68.868 -0.463 0.000 0.860 142 T HN 0.355 nan 8.240 nan 0.000 0.449 143 T N 1.388 115.732 114.554 -0.351 0.000 2.746 143 T HA -0.054 4.296 4.350 0.000 0.000 0.267 143 T C 1.942 176.205 174.700 -0.728 0.000 1.039 143 T CA 1.138 62.895 62.100 -0.571 0.000 1.142 143 T CB -0.142 68.360 68.868 -0.609 0.000 0.866 143 T HN 0.404 nan 8.240 nan 0.000 0.444 144 K N 0.124 120.180 120.400 -0.573 0.000 2.009 144 K HA -0.185 4.135 4.320 0.000 0.000 0.210 144 K C 2.216 178.608 176.600 -0.347 0.000 1.049 144 K CA 1.687 57.661 56.287 -0.522 0.000 0.929 144 K CB -0.163 32.064 32.500 -0.454 0.000 0.714 144 K HN 0.485 nan 8.250 nan 0.000 0.440 145 H N 0.195 119.151 119.070 -0.191 0.000 2.321 145 H HA -0.093 4.464 4.556 0.000 0.000 0.300 145 H C 2.079 177.358 175.328 -0.081 0.000 1.087 145 H CA 1.890 57.874 56.048 -0.106 0.000 1.319 145 H CB -0.071 29.628 29.762 -0.105 0.000 1.379 145 H HN 0.169 nan 8.280 nan 0.000 0.501 146 K N -0.045 120.371 120.400 0.028 0.000 2.074 146 K HA -0.213 4.107 4.320 0.000 0.000 0.209 146 K C 1.411 178.104 176.600 0.156 0.000 1.048 146 K CA 1.743 58.058 56.287 0.047 0.000 0.926 146 K CB -0.126 32.374 32.500 -0.000 0.000 0.713 146 K HN 0.308 nan 8.250 nan 0.000 0.444 147 W N 1.268 122.431 121.300 -0.227 0.000 2.476 147 W HA 0.031 4.691 4.660 0.000 0.000 0.281 147 W C 1.596 178.038 176.519 -0.128 0.000 1.230 147 W CA 0.418 57.603 57.345 -0.266 0.000 1.287 147 W CB -0.327 28.765 29.460 -0.613 0.000 1.108 147 W HN 0.203 nan 8.180 nan 0.000 0.567 148 E N -0.416 119.854 120.200 0.117 0.000 2.418 148 E HA -0.031 4.319 4.350 0.000 0.000 0.197 148 E C 1.998 178.540 176.600 -0.097 0.000 1.026 148 E CA 0.849 57.300 56.400 0.084 0.000 0.862 148 E CB -0.004 29.743 29.700 0.078 0.000 0.799 148 E HN 0.135 nan 8.360 nan 0.000 0.518 149 A N 0.550 123.335 122.820 -0.059 0.000 2.115 149 A HA 0.310 4.630 4.320 0.000 0.000 0.211 149 A C 2.081 179.606 177.584 -0.098 0.000 1.169 149 A CA 0.648 52.630 52.037 -0.091 0.000 0.787 149 A CB 0.272 19.268 19.000 -0.006 0.000 0.858 149 A HN 0.211 nan 8.150 nan 0.000 0.474 150 A N -1.933 120.855 122.820 -0.054 0.000 2.238 150 A HA 0.266 4.586 4.320 0.000 0.000 0.210 150 A C 0.665 178.282 177.584 0.056 0.000 1.179 150 A CA 0.446 52.482 52.037 -0.002 0.000 0.827 150 A CB -0.386 18.594 19.000 -0.034 0.000 0.856 150 A HN 0.542 nan 8.150 nan 0.000 0.488 151 H N -1.497 117.591 119.070 0.029 0.000 2.882 151 H HA -0.130 4.427 4.556 0.000 0.000 0.314 151 H C 1.047 176.369 175.328 -0.009 0.000 1.270 151 H CA 0.557 56.620 56.048 0.025 0.000 1.165 151 H CB -1.963 27.795 29.762 -0.007 0.000 1.436 151 H HN 0.290 nan 8.280 nan 0.000 0.431 152 V N -0.411 119.544 119.914 0.068 0.000 2.379 152 V HA -0.213 3.907 4.120 0.000 0.000 0.245 152 V C 2.659 178.791 176.094 0.064 0.000 1.044 152 V CA 2.040 64.328 62.300 -0.019 0.000 1.036 152 V CB -0.658 31.057 31.823 -0.181 0.000 0.664 152 V HN 0.643 nan 8.190 nan 0.000 0.453 153 A N 0.136 123.046 122.820 0.151 0.000 1.908 153 A HA -0.310 4.010 4.320 0.000 0.000 0.218 153 A C 2.300 179.833 177.584 -0.085 0.000 1.181 153 A CA 2.225 54.173 52.037 -0.148 0.000 0.627 153 A CB -0.562 18.267 19.000 -0.284 0.000 0.818 153 A HN 0.666 nan 8.150 nan 0.000 0.445 154 E N -1.015 119.197 120.200 0.019 0.000 2.031 154 E HA -0.304 4.046 4.350 0.000 0.000 0.193 154 E C 2.195 178.780 176.600 -0.025 0.000 0.994 154 E CA 1.668 58.078 56.400 0.016 0.000 0.800 154 E CB -0.163 29.591 29.700 0.090 0.000 0.752 154 E HN 0.591 nan 8.360 nan 0.000 0.447 155 Q N 0.364 120.148 119.800 -0.027 0.000 2.083 155 Q HA -0.024 4.316 4.340 0.000 0.000 0.198 155 Q C 2.215 178.188 176.000 -0.046 0.000 0.969 155 Q CA 1.137 56.912 55.803 -0.047 0.000 0.838 155 Q CB -0.130 28.562 28.738 -0.077 0.000 0.900 155 Q HN 0.360 nan 8.270 nan 0.000 0.436 156 L N 0.011 121.185 121.223 -0.082 0.000 2.012 156 L HA -0.224 4.117 4.340 0.000 0.000 0.210 156 L C 2.614 179.498 176.870 0.023 0.000 1.073 156 L CA 1.803 56.605 54.840 -0.063 0.000 0.748 156 L CB -0.475 41.498 42.059 -0.143 0.000 0.891 156 L HN 0.275 nan 8.230 nan 0.000 0.431 157 R N 0.360 120.832 120.500 -0.047 0.000 2.103 157 R HA -0.228 4.113 4.340 0.000 0.000 0.242 157 R C 2.215 178.467 176.300 -0.079 0.000 1.142 157 R CA 1.642 57.699 56.100 -0.070 0.000 0.960 157 R CB -0.304 29.931 30.300 -0.107 0.000 0.858 157 R HN 0.355 nan 8.270 nan 0.000 0.439 158 A N 0.134 122.927 122.820 -0.045 0.000 1.902 158 A HA -0.217 4.104 4.320 0.000 0.000 0.217 158 A C 2.003 179.586 177.584 -0.003 0.000 1.181 158 A CA 1.388 53.400 52.037 -0.041 0.000 0.623 158 A CB -0.851 18.139 19.000 -0.017 0.000 0.818 158 A HN 0.657 nan 8.150 nan 0.000 0.443 159 Y N 0.539 120.799 120.300 -0.066 0.000 2.092 159 Y HA -0.140 4.411 4.550 0.000 0.000 0.282 159 Y C 2.003 177.920 175.900 0.027 0.000 1.126 159 Y CA 1.915 60.002 58.100 -0.022 0.000 1.111 159 Y CB -0.533 37.890 38.460 -0.061 0.000 0.987 159 Y HN 0.193 nan 8.280 nan 0.000 0.489 160 L N 0.285 121.547 121.223 0.064 0.000 2.013 160 L HA -0.270 4.070 4.340 0.000 0.000 0.212 160 L C 2.320 179.177 176.870 -0.021 0.000 1.073 160 L CA 2.160 57.059 54.840 0.098 0.000 0.753 160 L CB -0.659 41.551 42.059 0.250 0.000 0.890 160 L HN 0.327 nan 8.230 nan 0.000 0.432 161 E N -0.568 119.394 120.200 -0.397 0.000 2.285 161 E HA -0.047 4.303 4.350 0.000 0.000 0.194 161 E C 1.842 178.191 176.600 -0.418 0.000 0.997 161 E CA 0.656 56.488 56.400 -0.946 0.000 0.845 161 E CB 0.035 29.215 29.700 -0.868 0.000 0.782 161 E HN 0.581 nan 8.360 nan 0.000 0.491 162 G N 0.382 109.051 108.800 -0.219 0.000 2.529 162 G HA2 -0.090 3.871 3.960 0.000 0.000 0.220 162 G HA3 -0.090 3.871 3.960 0.000 0.000 0.220 162 G C 1.388 176.253 174.900 -0.058 0.000 1.976 162 G CA 0.320 45.354 45.100 -0.110 0.000 0.789 162 G HN 0.038 nan 8.290 nan 0.000 0.695 163 T N 0.506 115.029 114.554 -0.052 0.000 2.778 163 T HA -0.230 4.121 4.350 0.000 0.000 0.269 163 T C 2.242 176.938 174.700 -0.006 0.000 1.050 163 T CA 1.436 63.565 62.100 0.048 0.000 1.137 163 T CB -0.562 68.376 68.868 0.117 0.000 0.860 163 T HN 0.355 nan 8.240 nan 0.000 0.468 164 c N 1.744 120.159 118.600 -0.308 0.000 2.436 164 c HA -0.058 4.513 4.570 0.000 0.000 0.277 164 c C 2.925 177.064 174.090 0.082 0.000 1.241 164 c CA 1.054 57.280 56.329 -0.171 0.000 1.721 164 c CB -1.271 41.128 42.510 -0.185 0.000 2.043 164 c HN 0.546 nan 8.230 nan 0.000 0.472 165 V N -0.317 119.656 119.914 0.098 0.000 2.515 165 V HA -0.117 4.003 4.120 0.000 0.000 0.250 165 V C 2.148 178.261 176.094 0.031 0.000 1.058 165 V CA 2.383 64.748 62.300 0.108 0.000 1.064 165 V CB -1.171 30.773 31.823 0.202 0.000 0.675 165 V HN 0.617 nan 8.190 nan 0.000 0.461 166 E N -0.191 120.021 120.200 0.021 0.000 2.051 166 E HA -0.184 4.166 4.350 0.000 0.000 0.192 166 E C 1.832 178.312 176.600 -0.200 0.000 0.991 166 E CA 2.033 58.389 56.400 -0.072 0.000 0.799 166 E CB -0.299 29.363 29.700 -0.064 0.000 0.748 166 E HN 0.778 nan 8.360 nan 0.000 0.449 167 W N 0.480 121.668 121.300 -0.187 0.000 2.436 167 W HA -0.033 4.627 4.660 0.001 0.000 0.284 167 W C 2.057 178.182 176.519 -0.657 0.000 1.225 167 W CA 0.159 57.255 57.345 -0.415 0.000 1.271 167 W CB -0.311 28.975 29.460 -0.291 0.000 1.114 167 W HN 0.126 nan 8.180 nan 0.000 0.559 168 L N 1.151 122.313 121.223 -0.101 0.000 2.046 168 L HA -0.119 4.221 4.340 0.000 0.000 0.208 168 L C 2.224 178.937 176.870 -0.262 0.000 1.077 168 L CA 1.888 56.686 54.840 -0.069 0.000 0.747 168 L CB -0.776 41.279 42.059 -0.006 0.000 0.896 168 L HN -0.072 nan 8.230 nan 0.000 0.432 169 R N -0.719 119.616 120.500 -0.275 0.000 2.096 169 R HA -0.151 4.189 4.340 0.000 0.000 0.235 169 R C 2.436 178.593 176.300 -0.239 0.000 1.127 169 R CA 1.452 57.375 56.100 -0.294 0.000 0.968 169 R CB -0.471 29.785 30.300 -0.073 0.000 0.861 169 R HN 0.401 nan 8.270 nan 0.000 0.440 170 R N 0.224 120.539 120.500 -0.308 0.000 2.081 170 R HA -0.172 4.168 4.340 0.000 0.000 0.235 170 R C 1.740 177.955 176.300 -0.142 0.000 1.131 170 R CA 1.533 57.455 56.100 -0.297 0.000 0.960 170 R CB -0.148 29.827 30.300 -0.541 0.000 0.856 170 R HN 0.187 nan 8.270 nan 0.000 0.436 171 Y N 0.905 121.126 120.300 -0.131 0.000 2.163 171 Y HA -0.139 4.411 4.550 0.001 0.000 0.288 171 Y C 2.229 177.810 175.900 -0.532 0.000 1.136 171 Y CA 0.801 58.767 58.100 -0.224 0.000 1.147 171 Y CB -0.781 37.583 38.460 -0.160 0.000 0.987 171 Y HN 0.013 nan 8.280 nan 0.000 0.509 172 L N -0.025 121.002 121.223 -0.327 0.000 2.013 172 L HA -0.285 4.056 4.340 0.000 0.000 0.212 172 L C 2.760 179.488 176.870 -0.237 0.000 1.073 172 L CA 2.113 56.688 54.840 -0.442 0.000 0.753 172 L CB -1.209 40.354 42.059 -0.826 0.000 0.890 172 L HN 0.394 nan 8.230 nan 0.000 0.432 173 E N 0.531 120.673 120.200 -0.098 0.000 2.077 173 E HA -0.237 4.113 4.350 0.000 0.000 0.193 173 E C 1.813 178.366 176.600 -0.078 0.000 0.989 173 E CA 1.727 58.121 56.400 -0.009 0.000 0.800 173 E CB -0.857 nan 29.700 nan 0.000 0.746 173 E HN 0.558 nan 8.360 nan 0.000 0.452 174 N N -0.045 118.591 118.700 -0.106 0.000 2.244 174 N HA 0.043 4.783 4.740 0.000 0.000 0.183 174 N C 1.760 177.145 175.510 -0.210 0.000 1.016 174 N CA 1.130 54.146 53.050 -0.057 0.000 0.866 174 N CB -0.044 38.513 38.487 0.117 0.000 0.980 174 N HN 0.421 nan 8.380 nan 0.000 0.430 175 G N -0.121 108.300 108.800 -0.630 0.000 3.609 175 G HA2 0.040 4.001 3.960 0.000 0.000 0.280 175 G HA3 0.040 4.001 3.960 0.000 0.000 0.280 175 G C 1.066 175.688 174.900 -0.463 0.000 1.155 175 G CA -0.355 44.145 45.100 -1.001 0.000 0.876 175 G HN 0.124 nan 8.290 nan 0.000 0.535 176 K N 0.911 121.167 120.400 -0.239 0.000 1.998 176 K HA -0.226 4.095 4.320 0.000 0.000 0.228 176 K C 1.886 178.447 176.600 -0.066 0.000 1.053 176 K CA 2.020 58.247 56.287 -0.100 0.000 0.988 176 K CB -0.114 32.360 32.500 -0.043 0.000 0.735 176 K HN 0.354 nan 8.250 nan 0.000 0.448 177 E N -0.745 119.428 120.200 -0.045 0.000 2.526 177 E HA -0.121 4.230 4.350 0.000 0.000 0.205 177 E C 0.840 177.429 176.600 -0.019 0.000 1.104 177 E CA 0.888 57.280 56.400 -0.013 0.000 0.899 177 E CB 0.137 29.840 29.700 0.005 0.000 0.838 177 E HN 0.411 nan 8.360 nan 0.000 0.564 178 T N -0.791 113.725 114.554 -0.064 0.000 3.250 178 T HA 0.128 4.479 4.350 0.000 0.000 0.265 178 T C 1.656 176.326 174.700 -0.051 0.000 0.973 178 T CA -0.258 61.807 62.100 -0.059 0.000 1.040 178 T CB 0.176 69.031 68.868 -0.021 0.000 1.167 178 T HN 0.013 nan 8.240 nan 0.000 0.471 179 L N 0.982 122.146 121.223 -0.098 0.000 2.179 179 L HA 0.170 4.510 4.340 0.000 0.000 0.208 179 L C 2.204 179.188 176.870 0.191 0.000 1.096 179 L CA 1.131 55.989 54.840 0.029 0.000 0.779 179 L CB -0.482 41.469 42.059 -0.179 0.000 0.922 179 L HN 0.228 nan 8.230 nan 0.000 0.443 180 Q N 0.434 120.312 119.800 0.129 0.000 2.403 180 Q HA 0.028 4.368 4.340 0.000 0.000 0.203 180 Q C 0.622 176.749 176.000 0.211 0.000 0.932 180 Q CA -0.162 55.777 55.803 0.226 0.000 0.945 180 Q CB 0.268 29.114 28.738 0.180 0.000 1.045 180 Q HN 0.344 nan 8.270 nan 0.000 0.511 181 R N 0.550 121.168 120.500 0.197 0.000 2.490 181 R HA 0.177 4.517 4.340 0.000 0.000 0.280 181 R C -1.020 175.467 176.300 0.310 0.000 1.077 181 R CA 0.434 56.648 56.100 0.190 0.000 1.065 181 R CB 0.882 31.251 30.300 0.114 0.000 1.003 181 R HN -0.255 nan 8.270 nan 0.000 0.470 182 T N 3.732 118.443 114.554 0.261 0.000 2.963 182 T HA 0.166 4.517 4.350 0.000 0.000 0.328 182 T C -1.453 173.424 174.700 0.295 0.000 1.048 182 T CA -0.714 61.563 62.100 0.295 0.000 1.033 182 T CB 1.028 70.011 68.868 0.192 0.000 1.010 182 T HN 0.519 nan 8.240 nan 0.000 0.469 183 D N 2.823 123.447 120.400 0.374 0.000 2.249 183 D HA 0.511 5.151 4.640 0.000 0.000 0.246 183 D C 0.082 176.515 176.300 0.221 0.000 1.114 183 D CA -0.245 53.919 54.000 0.274 0.000 0.854 183 D CB 1.337 42.288 40.800 0.252 0.000 1.132 183 D HN 0.617 nan 8.370 nan 0.000 0.461 184 A N 4.158 127.057 122.820 0.133 0.000 2.366 184 A HA 0.429 4.750 4.320 0.000 0.000 0.272 184 A C -2.106 175.477 177.584 -0.000 0.000 1.135 184 A CA -1.193 50.867 52.037 0.037 0.000 0.804 184 A CB 0.112 19.156 19.000 0.075 0.000 1.064 184 A HN 0.360 nan 8.150 nan 0.000 0.499 185 P HA 0.058 nan 4.420 nan 0.000 0.267 185 P C -0.802 176.532 177.300 0.056 0.000 1.205 185 P CA 0.181 63.282 63.100 0.001 0.000 0.765 185 P CB 0.474 32.045 31.700 -0.215 0.000 0.828 186 K N 2.517 122.993 120.400 0.127 0.000 2.307 186 K HA 0.154 4.475 4.320 0.000 0.000 0.240 186 K C 0.809 177.527 176.600 0.197 0.000 1.214 186 K CA -0.223 56.144 56.287 0.133 0.000 1.149 186 K CB -0.345 32.231 32.500 0.127 0.000 1.668 186 K HN 0.510 nan 8.250 nan 0.000 0.314 187 T N 0.232 114.867 114.554 0.136 0.000 2.856 187 T HA 0.181 4.532 4.350 0.000 0.000 0.306 187 T C 0.027 174.849 174.700 0.202 0.000 1.062 187 T CA -0.410 61.763 62.100 0.123 0.000 1.083 187 T CB 0.422 69.314 68.868 0.039 0.000 0.984 187 T HN 0.764 nan 8.240 nan 0.000 0.542 188 H N -0.949 118.179 119.070 0.095 0.000 2.938 188 H HA 0.518 5.074 4.556 0.000 0.000 0.273 188 H C -1.506 173.882 175.328 0.100 0.000 1.380 188 H CA -1.109 54.962 56.048 0.039 0.000 1.314 188 H CB 0.723 30.459 29.762 -0.043 0.000 1.880 188 H HN 0.837 nan 8.280 nan 0.000 0.489 189 M N 1.902 121.537 119.600 0.057 0.000 2.535 189 M HA 0.639 5.119 4.480 0.000 0.000 0.314 189 M C -1.139 175.158 176.300 -0.005 0.000 1.153 189 M CA -0.399 54.946 55.300 0.075 0.000 0.924 189 M CB 2.352 35.052 32.600 0.166 0.000 1.710 189 M HN 0.963 nan 8.290 nan 0.000 0.451 190 T N -0.893 113.714 114.554 0.088 0.000 2.907 190 T HA 0.772 5.122 4.350 0.000 0.000 0.292 190 T C -0.712 174.037 174.700 0.082 0.000 1.043 190 T CA -0.619 61.490 62.100 0.015 0.000 1.003 190 T CB 1.240 70.126 68.868 0.029 0.000 1.084 190 T HN 0.825 nan 8.240 nan 0.000 0.483 191 H N -1.954 117.167 119.070 0.084 0.000 2.823 191 H HA 0.797 5.353 4.556 0.000 0.000 0.332 191 H C -0.225 175.147 175.328 0.074 0.000 0.980 191 H CA -0.389 55.736 56.048 0.127 0.000 1.286 191 H CB -0.034 nan 29.762 nan 0.000 1.541 191 H HN 1.363 nan 8.280 nan 0.000 0.521 192 H N 0.097 119.186 119.070 0.032 0.000 2.651 192 H HA 0.967 5.523 4.556 0.000 0.000 0.353 192 H C -0.045 175.275 175.328 -0.013 0.000 1.178 192 H CA -0.555 55.497 56.048 0.006 0.000 1.224 192 H CB 1.480 nan 29.762 nan 0.000 1.702 192 H HN 1.544 nan 8.280 nan 0.000 0.550 193 A N 0.559 123.364 122.820 -0.024 0.000 2.365 193 A HA 0.657 4.977 4.320 0.000 0.000 0.318 193 A C 1.307 178.852 177.584 -0.065 0.000 1.091 193 A CA 0.133 52.140 52.037 -0.051 0.000 0.763 193 A CB 1.033 20.007 19.000 -0.043 0.000 1.248 193 A HN 1.819 nan 8.150 nan 0.000 0.442 194 V N -0.034 119.814 119.914 -0.110 0.000 2.806 194 V HA 0.404 4.524 4.120 0.000 0.000 0.239 194 V C 0.637 176.648 176.094 -0.138 0.000 1.113 194 V CA 1.680 63.910 62.300 -0.115 0.000 1.137 194 V CB -0.413 31.327 31.823 -0.138 0.000 0.865 194 V HN 1.603 nan 8.190 nan 0.000 0.482 195 S N -0.507 115.057 115.700 -0.226 0.000 2.790 195 S HA 0.400 4.870 4.470 0.000 0.000 0.292 195 S C -0.383 174.129 174.600 -0.146 0.000 1.197 195 S CA 0.148 58.241 58.200 -0.178 0.000 0.851 195 S CB 1.020 64.107 63.200 -0.188 0.000 1.217 195 S HN 0.239 nan 8.310 nan 0.000 0.526 196 D N 0.809 121.186 120.400 -0.038 0.000 2.378 196 D HA 0.070 4.710 4.640 0.000 0.000 0.227 196 D C 1.274 177.604 176.300 0.049 0.000 1.012 196 D CA 1.213 55.218 54.000 0.007 0.000 0.905 196 D CB -0.429 40.393 40.800 0.037 0.000 0.895 196 D HN 0.729 nan 8.370 nan 0.000 0.532 197 H N -0.961 118.097 119.070 -0.020 0.000 2.269 197 H HA 0.280 4.836 4.556 0.000 0.000 0.216 197 H C -0.015 175.293 175.328 -0.034 0.000 0.985 197 H CA -0.314 55.719 56.048 -0.025 0.000 1.274 197 H CB 0.190 29.939 29.762 -0.021 0.000 1.283 197 H HN -0.113 nan 8.280 nan 0.000 0.491 198 E N 1.467 121.324 120.200 -0.571 0.000 2.167 198 E HA 0.544 4.895 4.350 0.000 0.000 0.284 198 E C -0.892 175.580 176.600 -0.214 0.000 1.016 198 E CA -0.498 55.753 56.400 -0.250 0.000 0.817 198 E CB 1.577 31.204 29.700 -0.121 0.000 1.080 198 E HN 0.546 nan 8.360 nan 0.000 0.397 199 A N 3.099 125.838 122.820 -0.136 0.000 2.269 199 A HA 0.609 4.929 4.320 0.000 0.000 0.319 199 A C -0.344 177.179 177.584 -0.102 0.000 1.110 199 A CA -0.504 51.469 52.037 -0.108 0.000 0.847 199 A CB 1.458 20.405 19.000 -0.090 0.000 1.161 199 A HN 0.548 nan 8.150 nan 0.000 0.497 200 T N 1.814 116.327 114.554 -0.069 0.000 2.815 200 T HA 0.497 4.847 4.350 0.000 0.000 0.289 200 T C -0.554 174.131 174.700 -0.025 0.000 1.000 200 T CA -0.105 61.963 62.100 -0.053 0.000 0.958 200 T CB 0.321 69.171 68.868 -0.029 0.000 0.944 200 T HN 0.434 nan 8.240 nan 0.000 0.442 201 L N 3.574 124.772 121.223 -0.043 0.000 2.289 201 L HA 0.649 4.989 4.340 0.000 0.000 0.285 201 L C 0.381 177.405 176.870 0.257 0.000 1.049 201 L CA -0.758 54.107 54.840 0.041 0.000 0.804 201 L CB 1.147 43.103 42.059 -0.170 0.000 1.195 201 L HN 0.385 nan 8.230 nan 0.000 0.428 202 R N 2.238 122.902 120.500 0.274 0.000 2.502 202 R HA 0.404 4.744 4.340 0.000 0.000 0.300 202 R C -1.269 175.159 176.300 0.213 0.000 0.984 202 R CA -0.362 55.862 56.100 0.206 0.000 0.882 202 R CB 1.617 31.856 30.300 -0.102 0.000 1.180 202 R HN 0.721 nan 8.270 nan 0.000 0.444 203 c N 5.329 123.965 118.600 0.059 0.000 2.401 203 c HA 0.572 5.143 4.570 0.000 0.000 0.365 203 c C -1.064 172.882 174.090 -0.240 0.000 1.250 203 c CA -0.405 55.866 56.329 -0.097 0.000 2.131 203 c CB -0.130 42.106 42.510 -0.457 0.000 2.445 203 c HN 0.888 nan 8.230 nan 0.000 0.550 204 W N 3.767 124.909 121.300 -0.265 0.000 2.600 204 W HA 0.605 5.265 4.660 0.000 0.000 0.325 204 W C -0.257 176.171 176.519 -0.152 0.000 1.034 204 W CA -0.277 56.928 57.345 -0.234 0.000 1.226 204 W CB 1.470 30.580 29.460 -0.582 0.000 1.379 204 W HN 0.929 nan 8.180 nan 0.000 0.466 205 A N 4.942 127.857 122.820 0.159 0.000 2.303 205 A HA 0.941 5.262 4.320 0.000 0.000 0.320 205 A C -1.287 176.541 177.584 0.406 0.000 1.192 205 A CA -0.510 51.604 52.037 0.127 0.000 0.821 205 A CB 0.620 19.523 19.000 -0.162 0.000 1.188 205 A HN 0.688 nan 8.150 nan 0.000 0.492 206 L N 1.066 122.535 121.223 0.410 0.000 2.393 206 L HA 0.546 4.887 4.340 0.000 0.000 0.260 206 L C 0.754 177.821 176.870 0.329 0.000 1.002 206 L CA -0.859 54.231 54.840 0.416 0.000 0.818 206 L CB 2.084 44.351 42.059 0.347 0.000 1.369 206 L HN 0.787 nan 8.230 nan 0.000 0.412 207 S N 0.962 116.782 115.700 0.201 0.000 3.587 207 S HA -0.208 4.262 4.470 0.000 0.000 0.337 207 S C -0.289 174.410 174.600 0.164 0.000 1.119 207 S CA 0.958 59.225 58.200 0.112 0.000 0.976 207 S CB -1.343 61.916 63.200 0.098 0.000 0.922 207 S HN 0.536 nan 8.310 nan 0.000 0.503 208 F N -0.440 119.570 119.950 0.101 0.000 2.399 208 F HA 0.832 5.359 4.527 0.000 0.000 0.328 208 F C -0.509 175.493 175.800 0.337 0.000 1.084 208 F CA -1.315 56.706 58.000 0.035 0.000 1.053 208 F CB 0.731 39.547 39.000 -0.307 0.000 1.209 208 F HN 0.088 nan 8.300 nan 0.000 0.502 209 Y N 3.488 124.021 120.300 0.388 0.000 2.436 209 Y HA 0.463 5.014 4.550 0.000 0.000 0.327 209 Y C -2.917 173.249 175.900 0.443 0.000 1.138 209 Y CA -2.438 55.898 58.100 0.393 0.000 1.042 209 Y CB 2.226 40.845 38.460 0.265 0.000 1.302 209 Y HN 0.541 nan 8.280 nan 0.000 0.439 210 P HA 0.181 nan 4.420 nan 0.000 0.286 210 P C -0.038 177.186 177.300 -0.127 0.000 1.293 210 P CA 0.489 63.163 63.100 -0.711 0.000 0.770 210 P CB 0.904 32.172 31.700 -0.720 0.000 1.206 211 A N -0.910 121.590 122.820 -0.534 0.000 2.015 211 A HA -0.126 4.194 4.320 0.000 0.000 0.219 211 A C 1.143 178.732 177.584 0.008 0.000 1.163 211 A CA 0.958 52.675 52.037 -0.533 0.000 0.646 211 A CB -1.256 17.015 19.000 -1.216 0.000 0.806 211 A HN 0.615 nan 8.150 nan 0.000 0.448 212 E N 0.056 120.176 120.200 -0.134 0.000 2.729 212 E HA 0.250 4.600 4.350 0.000 0.000 0.246 212 E C -0.462 176.105 176.600 -0.056 0.000 0.984 212 E CA 0.634 56.955 56.400 -0.132 0.000 0.951 212 E CB -0.283 29.285 29.700 -0.221 0.000 0.914 212 E HN 0.436 nan 8.360 nan 0.000 0.509 213 I N 3.254 123.781 120.570 -0.071 0.000 2.842 213 I HA 0.268 4.438 4.170 0.000 0.000 0.296 213 I C -1.453 174.574 176.117 -0.149 0.000 1.538 213 I CA -0.364 60.856 61.300 -0.133 0.000 0.994 213 I CB 2.206 39.991 38.000 -0.357 0.000 1.372 213 I HN 0.438 nan 8.210 nan 0.000 0.478 214 T N 6.812 121.270 114.554 -0.159 0.000 3.038 214 T HA 0.428 4.778 4.350 0.000 0.000 0.344 214 T C -0.565 174.035 174.700 -0.167 0.000 1.054 214 T CA -0.345 61.669 62.100 -0.144 0.000 1.092 214 T CB 0.499 69.302 68.868 -0.107 0.000 1.031 214 T HN 0.249 nan 8.240 nan 0.000 0.482 215 L N 3.214 124.312 121.223 -0.209 0.000 2.331 215 L HA 0.548 4.889 4.340 0.000 0.000 0.278 215 L C 0.256 176.972 176.870 -0.256 0.000 1.106 215 L CA -0.140 54.544 54.840 -0.259 0.000 0.824 215 L CB 0.916 42.783 42.059 -0.319 0.000 1.142 215 L HN 0.568 nan 8.230 nan 0.000 0.443 216 T N 0.731 115.133 114.554 -0.252 0.000 2.912 216 T HA 0.357 4.708 4.350 0.000 0.000 0.299 216 T C -0.938 173.706 174.700 -0.094 0.000 1.052 216 T CA -0.588 61.416 62.100 -0.160 0.000 0.996 216 T CB 1.394 70.229 68.868 -0.055 0.000 1.070 216 T HN 0.408 nan 8.240 nan 0.000 0.465 217 W N 1.345 122.658 121.300 0.022 0.000 2.449 217 W HA 0.648 5.309 4.660 0.000 0.000 0.331 217 W C 0.289 176.804 176.519 -0.006 0.000 1.119 217 W CA -0.532 56.842 57.345 0.048 0.000 1.240 217 W CB 1.358 30.877 29.460 0.098 0.000 1.251 217 W HN 0.486 nan 8.180 nan 0.000 0.576 218 Q N 1.271 121.241 119.800 0.282 0.000 2.426 218 Q HA 0.557 4.897 4.340 0.000 0.000 0.278 218 Q C -1.626 174.224 176.000 -0.250 0.000 1.007 218 Q CA -0.710 55.105 55.803 0.021 0.000 0.850 218 Q CB 2.182 30.952 28.738 0.053 0.000 1.427 218 Q HN 0.510 nan 8.270 nan 0.000 0.391 219 A N 2.852 125.488 122.820 -0.307 0.000 2.293 219 A HA 0.435 4.756 4.320 0.000 0.000 0.312 219 A C -0.816 176.643 177.584 -0.208 0.000 1.309 219 A CA -0.176 51.587 52.037 -0.456 0.000 0.839 219 A CB 0.281 18.996 19.000 -0.475 0.000 1.155 219 A HN 0.896 nan 8.150 nan 0.000 0.501 220 D N 1.674 121.983 120.400 -0.151 0.000 2.827 220 D HA -0.088 4.553 4.640 0.000 0.000 0.217 220 D C 0.965 177.232 176.300 -0.055 0.000 1.233 220 D CA 1.886 55.843 54.000 -0.071 0.000 0.618 220 D CB -1.612 39.157 40.800 -0.052 0.000 0.984 220 D HN 1.972 nan 8.370 nan 0.000 0.399 221 G N -2.755 106.015 108.800 -0.050 0.000 2.176 221 G HA2 -0.021 3.939 3.960 0.000 0.000 0.232 221 G HA3 -0.021 3.939 3.960 0.000 0.000 0.232 221 G C 0.345 175.223 174.900 -0.036 0.000 0.986 221 G CA 0.924 46.005 45.100 -0.032 0.000 0.643 221 G HN 1.123 nan 8.290 nan 0.000 0.522 222 E N 0.162 120.326 120.200 -0.060 0.000 3.099 222 E HA 0.637 4.988 4.350 0.000 0.000 0.259 222 E C -0.157 176.422 176.600 -0.035 0.000 1.274 222 E CA 0.257 56.627 56.400 -0.050 0.000 1.111 222 E CB 0.232 nan 29.700 nan 0.000 1.327 222 E HN 0.316 nan 8.360 nan 0.000 0.652 223 D N -0.632 119.756 120.400 -0.020 0.000 2.634 223 D HA 0.426 5.066 4.640 0.000 0.000 0.318 223 D C 0.637 176.957 176.300 0.032 0.000 1.226 223 D CA 0.326 54.333 54.000 0.011 0.000 0.899 223 D CB 0.821 41.631 40.800 0.016 0.000 1.025 223 D HN 0.497 nan 8.370 nan 0.000 0.501 224 Q N 0.106 119.926 119.800 0.033 0.000 2.547 224 Q HA -0.030 4.310 4.340 0.000 0.000 0.217 224 Q C 1.402 177.503 176.000 0.169 0.000 0.978 224 Q CA 0.850 56.705 55.803 0.087 0.000 0.962 224 Q CB -0.826 27.956 28.738 0.074 0.000 0.990 224 Q HN 0.313 nan 8.270 nan 0.000 0.538 225 T N -0.332 114.305 114.554 0.139 0.000 3.113 225 T HA -0.047 4.304 4.350 0.000 0.000 0.256 225 T C 1.675 176.435 174.700 0.101 0.000 1.131 225 T CA 0.679 62.863 62.100 0.140 0.000 1.074 225 T CB 0.129 69.052 68.868 0.091 0.000 0.944 225 T HN 0.698 nan 8.240 nan 0.000 0.516 226 Q N 0.957 120.807 119.800 0.082 0.000 2.137 226 Q HA -0.052 4.288 4.340 0.000 0.000 0.198 226 Q C -0.251 175.792 176.000 0.073 0.000 0.960 226 Q CA 0.905 56.745 55.803 0.062 0.000 0.847 226 Q CB 0.353 29.119 28.738 0.047 0.000 0.915 226 Q HN 0.339 nan 8.270 nan 0.000 0.448 227 D N 1.146 121.600 120.400 0.091 0.000 2.483 227 D HA 0.261 4.901 4.640 0.000 0.000 0.281 227 D C -0.825 175.554 176.300 0.133 0.000 1.174 227 D CA 0.082 54.138 54.000 0.093 0.000 0.938 227 D CB 1.275 42.120 40.800 0.074 0.000 1.002 227 D HN 0.006 nan 8.370 nan 0.000 0.501 228 T N -0.294 114.355 114.554 0.159 0.000 2.618 228 T HA 0.445 4.795 4.350 0.000 0.000 0.286 228 T C -0.985 173.827 174.700 0.187 0.000 1.027 228 T CA -0.745 61.498 62.100 0.239 0.000 1.063 228 T CB 2.508 71.603 68.868 0.379 0.000 1.440 228 T HN 0.101 nan 8.240 nan 0.000 0.505 229 E N 0.921 121.257 120.200 0.227 0.000 2.265 229 E HA 0.548 4.898 4.350 0.000 0.000 0.262 229 E C -1.520 175.104 176.600 0.040 0.000 0.889 229 E CA -0.356 56.136 56.400 0.154 0.000 0.789 229 E CB 0.937 30.794 29.700 0.261 0.000 1.221 229 E HN 0.390 nan 8.360 nan 0.000 0.414 230 L N 3.370 124.529 121.223 -0.107 0.000 2.352 230 L HA 0.677 5.017 4.340 0.000 0.000 0.269 230 L C -0.339 176.277 176.870 -0.423 0.000 1.034 230 L CA -1.182 53.505 54.840 -0.256 0.000 0.806 230 L CB 1.706 43.660 42.059 -0.176 0.000 1.244 230 L HN 0.380 nan 8.230 nan 0.000 0.447 231 V N -2.045 117.522 119.914 -0.578 0.000 2.789 231 V HA 0.485 4.605 4.120 0.000 0.000 0.311 231 V C -0.434 175.440 176.094 -0.368 0.000 1.073 231 V CA -1.065 60.878 62.300 -0.594 0.000 0.921 231 V CB 1.710 32.891 31.823 -1.070 0.000 1.009 231 V HN 0.558 nan 8.190 nan 0.000 0.426 232 E N 1.982 122.035 120.200 -0.245 0.000 2.452 232 E HA 0.126 4.477 4.350 0.000 0.000 0.261 232 E C 0.441 176.968 176.600 -0.122 0.000 0.987 232 E CA 0.316 56.624 56.400 -0.153 0.000 0.926 232 E CB 0.611 30.246 29.700 -0.108 0.000 0.934 232 E HN 0.872 nan 8.360 nan 0.000 0.452 233 T N 4.703 119.220 114.554 -0.062 0.000 2.866 233 T HA 0.047 4.397 4.350 0.000 0.000 0.293 233 T C 0.712 175.460 174.700 0.080 0.000 1.005 233 T CA 0.284 62.411 62.100 0.045 0.000 1.162 233 T CB 0.031 68.945 68.868 0.076 0.000 0.968 233 T HN 0.321 nan 8.240 nan 0.000 0.530 234 R N 3.624 124.190 120.500 0.110 0.000 2.711 234 R HA 0.594 4.935 4.340 0.000 0.000 0.284 234 R C -3.080 173.283 176.300 0.105 0.000 0.968 234 R CA -2.496 53.660 56.100 0.093 0.000 0.924 234 R CB 1.167 31.484 30.300 0.029 0.000 1.162 234 R HN 0.284 nan 8.270 nan 0.000 0.465 235 P HA 0.074 nan 4.420 nan 0.000 0.274 235 P C -0.352 176.803 177.300 -0.241 0.000 1.231 235 P CA -0.214 62.681 63.100 -0.341 0.000 0.790 235 P CB 1.573 33.117 31.700 -0.259 0.000 0.951 236 A N 1.593 124.217 122.820 -0.326 0.000 2.169 236 A HA 0.432 4.753 4.320 0.000 0.000 0.210 236 A C 1.555 179.050 177.584 -0.148 0.000 1.168 236 A CA 1.017 52.952 52.037 -0.170 0.000 0.813 236 A CB -0.889 18.020 19.000 -0.151 0.000 0.861 236 A HN 0.687 nan 8.150 nan 0.000 0.481 237 G N 0.336 109.018 108.800 -0.198 0.000 2.195 237 G HA2 -0.240 3.721 3.960 0.000 0.000 0.224 237 G HA3 -0.240 3.721 3.960 0.000 0.000 0.224 237 G C 0.195 175.016 174.900 -0.132 0.000 0.990 237 G CA 0.723 45.739 45.100 -0.140 0.000 0.639 237 G HN 0.839 nan 8.290 nan 0.000 0.514 238 D N -0.743 119.564 120.400 -0.155 0.000 2.571 238 D HA 0.468 5.108 4.640 0.000 0.000 0.239 238 D C 1.540 177.747 176.300 -0.155 0.000 1.267 238 D CA 0.419 54.343 54.000 -0.126 0.000 0.823 238 D CB -0.178 40.566 40.800 -0.094 0.000 1.056 238 D HN 1.532 nan 8.370 nan 0.000 0.494 239 G N -0.054 108.614 108.800 -0.220 0.000 2.175 239 G HA2 -0.229 3.731 3.960 0.000 0.000 0.244 239 G HA3 -0.229 3.731 3.960 0.000 0.000 0.244 239 G C 0.424 175.165 174.900 -0.264 0.000 0.982 239 G CA 0.381 45.341 45.100 -0.234 0.000 0.641 239 G HN 0.841 nan 8.290 nan 0.000 0.527 240 T N -1.666 112.690 114.554 -0.330 0.000 2.927 240 T HA 0.836 5.186 4.350 0.000 0.000 0.286 240 T C -0.354 173.968 174.700 -0.630 0.000 1.040 240 T CA -0.947 61.011 62.100 -0.236 0.000 1.010 240 T CB 2.400 71.205 68.868 -0.106 0.000 1.177 240 T HN 0.403 nan 8.240 nan 0.000 0.546 241 F N -0.230 119.428 119.950 -0.486 0.000 2.618 241 F HA 0.670 5.197 4.527 0.000 0.000 0.332 241 F C 0.345 175.744 175.800 -0.669 0.000 1.061 241 F CA -0.986 56.612 58.000 -0.670 0.000 0.974 241 F CB 2.214 40.688 39.000 -0.876 0.000 1.310 241 F HN 0.557 nan 8.300 nan 0.000 0.491 242 Q N 0.998 120.790 119.800 -0.014 0.000 2.389 242 Q HA 0.635 4.975 4.340 0.000 0.000 0.277 242 Q C -1.377 174.826 176.000 0.338 0.000 1.082 242 Q CA -1.249 54.728 55.803 0.291 0.000 0.810 242 Q CB 3.759 32.649 28.738 0.254 0.000 1.374 242 Q HN 0.557 nan 8.270 nan 0.000 0.422 243 K N 1.703 122.297 120.400 0.323 0.000 2.610 243 K HA 0.474 4.795 4.320 0.000 0.000 0.278 243 K C -2.065 174.454 176.600 -0.136 0.000 0.964 243 K CA -0.566 55.727 56.287 0.011 0.000 0.859 243 K CB 1.879 34.415 32.500 0.059 0.000 1.434 243 K HN 0.791 nan 8.250 nan 0.000 0.410 244 W N 0.929 121.969 121.300 -0.433 0.000 3.074 244 W HA 0.804 5.464 4.660 0.000 0.000 0.332 244 W C -2.076 174.151 176.519 -0.486 0.000 1.253 244 W CA -1.026 55.917 57.345 -0.670 0.000 1.180 244 W CB 1.252 29.866 29.460 -1.409 0.000 1.445 244 W HN 0.714 nan 8.180 nan 0.000 0.573 245 A N 1.215 124.114 122.820 0.132 0.000 2.475 245 A HA 0.950 5.270 4.320 0.000 0.000 0.301 245 A C -1.519 176.252 177.584 0.311 0.000 1.059 245 A CA -0.375 51.735 52.037 0.122 0.000 0.710 245 A CB 1.495 20.250 19.000 -0.408 0.000 1.288 245 A HN 1.595 nan 8.150 nan 0.000 0.408 246 A N 0.601 123.780 122.820 0.597 0.000 2.549 246 A HA 0.834 5.154 4.320 0.000 0.000 0.297 246 A C -0.656 177.255 177.584 0.545 0.000 1.061 246 A CA -0.063 52.364 52.037 0.650 0.000 0.690 246 A CB 1.310 20.436 19.000 0.211 0.000 1.287 246 A HN 2.233 nan 8.150 nan 0.000 0.402 247 V N -0.726 119.330 119.914 0.237 0.000 3.102 247 V HA 0.919 5.039 4.120 0.000 0.000 0.312 247 V C -0.099 175.926 176.094 -0.114 0.000 1.135 247 V CA -0.762 61.525 62.300 -0.022 0.000 1.022 247 V CB 1.260 32.907 31.823 -0.294 0.000 1.056 247 V HN 1.566 nan 8.190 nan 0.000 0.436 248 V N 0.005 119.863 119.914 -0.094 0.000 2.483 248 V HA 0.981 5.102 4.120 0.000 0.000 0.295 248 V C -0.408 175.595 176.094 -0.152 0.000 1.035 248 V CA -0.566 61.673 62.300 -0.101 0.000 0.896 248 V CB 1.016 32.821 31.823 -0.031 0.000 0.986 248 V HN 0.996 nan 8.190 nan 0.000 0.447 249 V N 3.356 123.165 119.914 -0.175 0.000 2.969 249 V HA 0.453 4.574 4.120 0.000 0.000 0.304 249 V C -2.861 173.167 176.094 -0.111 0.000 1.192 249 V CA -1.739 60.451 62.300 -0.183 0.000 0.962 249 V CB 2.354 33.951 31.823 -0.376 0.000 1.045 249 V HN 0.722 nan 8.190 nan 0.000 0.428 250 P HA 0.118 nan 4.420 nan 0.000 0.267 250 P C 0.129 177.402 177.300 -0.045 0.000 1.209 250 P CA 0.236 63.337 63.100 0.002 0.000 0.763 250 P CB 0.378 32.110 31.700 0.053 0.000 0.816 251 S N 2.879 118.548 115.700 -0.052 0.000 3.350 251 S HA 0.120 4.590 4.470 0.000 0.000 0.391 251 S C 1.181 175.750 174.600 -0.052 0.000 0.887 251 S CA 1.028 59.193 58.200 -0.059 0.000 2.009 251 S CB -1.332 61.840 63.200 -0.047 0.000 1.135 251 S HN 0.827 nan 8.310 nan 0.000 0.653 252 G N 2.367 111.125 108.800 -0.070 0.000 2.440 252 G HA2 0.002 3.963 3.960 0.000 0.000 0.114 252 G HA3 0.002 3.963 3.960 0.000 0.000 0.114 252 G C -0.592 174.265 174.900 -0.072 0.000 0.940 252 G CA -0.877 44.188 45.100 -0.059 0.000 1.305 252 G HN 0.360 nan 8.290 nan 0.000 0.525 253 Q N 2.070 121.832 119.800 -0.063 0.000 1.809 253 Q HA 0.312 4.652 4.340 0.000 0.000 0.106 253 Q C 1.370 177.290 176.000 -0.134 0.000 0.639 253 Q CA 1.386 57.160 55.803 -0.048 0.000 1.125 253 Q CB -0.846 27.883 28.738 -0.015 0.000 1.278 253 Q HN 0.804 nan 8.270 nan 0.000 0.370 254 E N -0.847 119.276 120.200 -0.128 0.000 2.489 254 E HA 0.096 4.446 4.350 0.000 0.000 0.204 254 E C 1.703 178.277 176.600 -0.044 0.000 1.006 254 E CA 0.778 57.077 56.400 -0.169 0.000 0.936 254 E CB -0.235 29.370 29.700 -0.158 0.000 1.002 254 E HN 0.569 nan 8.360 nan 0.000 0.488 255 Q N -0.766 119.034 119.800 -0.000 0.000 2.384 255 Q HA 0.340 4.680 4.340 0.000 0.000 0.207 255 Q C 2.254 178.303 176.000 0.083 0.000 0.904 255 Q CA 1.054 56.874 55.803 0.029 0.000 0.933 255 Q CB -0.540 28.193 28.738 -0.008 0.000 1.077 255 Q HN 0.692 nan 8.270 nan 0.000 0.522 256 R N -0.935 119.644 120.500 0.132 0.000 2.317 256 R HA 0.362 4.702 4.340 0.000 0.000 0.208 256 R C 0.114 176.508 176.300 0.155 0.000 0.914 256 R CA 0.057 56.235 56.100 0.131 0.000 1.060 256 R CB -0.430 29.934 30.300 0.107 0.000 1.015 256 R HN 0.592 nan 8.270 nan 0.000 0.498 257 Y N 0.720 120.999 120.300 -0.035 0.000 2.307 257 Y HA 0.453 5.003 4.550 0.001 0.000 0.324 257 Y C 1.058 176.989 175.900 0.053 0.000 1.238 257 Y CA -0.117 57.952 58.100 -0.052 0.000 1.280 257 Y CB 1.906 40.234 38.460 -0.220 0.000 1.248 257 Y HN 0.230 nan 8.280 nan 0.000 0.508 258 T N -1.176 113.504 114.554 0.210 0.000 2.893 258 T HA 0.469 4.819 4.350 0.000 0.000 0.293 258 T C -1.234 173.784 174.700 0.529 0.000 1.027 258 T CA -0.901 61.374 62.100 0.292 0.000 0.988 258 T CB 1.090 70.046 68.868 0.145 0.000 1.043 258 T HN 0.753 nan 8.240 nan 0.000 0.461 259 c N 2.681 121.536 118.600 0.425 0.000 2.301 259 c HA 0.809 5.380 4.570 0.000 0.000 0.323 259 c C 0.635 174.750 174.090 0.043 0.000 1.265 259 c CA -0.012 56.429 56.329 0.187 0.000 1.503 259 c CB -1.398 41.127 42.510 0.026 0.000 2.195 259 c HN 1.257 nan 8.230 nan 0.000 0.477 260 H N 4.437 123.495 119.070 -0.019 0.000 2.724 260 H HA 0.634 5.190 4.556 0.000 0.000 0.278 260 H C -0.468 174.808 175.328 -0.088 0.000 1.159 260 H CA -0.347 55.682 56.048 -0.031 0.000 1.254 260 H CB 0.561 nan 29.762 nan 0.000 1.412 260 H HN 0.834 nan 8.280 nan 0.000 0.488 261 V N 4.581 124.447 119.914 -0.080 0.000 2.408 261 V HA 0.186 4.307 4.120 0.000 0.000 0.267 261 V C 0.097 176.146 176.094 -0.076 0.000 1.047 261 V CA -0.068 62.167 62.300 -0.109 0.000 0.937 261 V CB 0.736 32.502 31.823 -0.096 0.000 0.999 261 V HN 0.981 nan 8.190 nan 0.000 0.472 262 Q N 4.643 124.388 119.800 -0.090 0.000 2.325 262 Q HA 0.583 4.923 4.340 0.000 0.000 0.270 262 Q C -0.853 175.130 176.000 -0.028 0.000 1.020 262 Q CA -0.506 55.264 55.803 -0.056 0.000 0.785 262 Q CB 2.514 31.211 28.738 -0.069 0.000 1.259 262 Q HN 0.817 nan 8.270 nan 0.000 0.452 263 H N 1.244 120.244 119.070 -0.117 0.000 3.064 263 H HA 0.032 4.588 4.556 0.000 0.000 0.352 263 H C -0.297 174.997 175.328 -0.057 0.000 1.260 263 H CA -0.268 55.712 56.048 -0.113 0.000 1.160 263 H CB 1.831 31.503 29.762 -0.150 0.000 1.879 263 H HN 0.900 nan 8.280 nan 0.000 0.544 264 E N 1.479 121.430 120.200 -0.416 0.000 2.516 264 E HA 0.026 4.376 4.350 0.000 0.000 0.199 264 E C 0.891 177.503 176.600 0.019 0.000 1.069 264 E CA 0.724 57.016 56.400 -0.180 0.000 0.876 264 E CB 0.071 29.629 29.700 -0.237 0.000 0.843 264 E HN 0.607 nan 8.360 nan 0.000 0.530 265 G N 1.107 110.077 108.800 0.284 0.000 3.042 265 G HA2 0.189 4.150 3.960 0.000 0.000 0.212 265 G HA3 0.189 4.150 3.960 0.000 0.000 0.212 265 G C 0.295 175.297 174.900 0.170 0.000 1.166 265 G CA -0.336 44.929 45.100 0.274 0.000 0.767 265 G HN 0.081 nan 8.290 nan 0.000 0.546 266 L N 0.519 121.825 121.223 0.139 0.000 2.325 266 L HA 0.343 4.684 4.340 0.000 0.000 0.281 266 L C -1.540 175.358 176.870 0.047 0.000 1.004 266 L CA -1.862 53.025 54.840 0.079 0.000 0.823 266 L CB 2.327 44.426 42.059 0.066 0.000 1.236 266 L HN -0.122 nan 8.230 nan 0.000 0.415 267 P HA -0.096 nan 4.420 nan 0.000 0.213 267 P C -0.501 176.810 177.300 0.018 0.000 1.170 267 P CA 1.349 64.465 63.100 0.026 0.000 0.898 267 P CB 0.251 31.967 31.700 0.026 0.000 0.787 268 K N -0.780 119.632 120.400 0.020 0.000 2.270 268 K HA 0.429 4.749 4.320 0.000 0.000 0.255 268 K C -2.673 173.936 176.600 0.015 0.000 0.936 268 K CA -2.313 53.983 56.287 0.015 0.000 0.809 268 K CB 0.967 33.477 32.500 0.017 0.000 1.131 268 K HN -0.186 nan 8.250 nan 0.000 0.427 269 P HA -0.051 nan 4.420 nan 0.000 0.260 269 P C -0.624 176.683 177.300 0.010 0.000 1.185 269 P CA 0.246 63.347 63.100 0.003 0.000 0.763 269 P CB 0.348 32.046 31.700 -0.004 0.000 0.776 270 L N 2.976 124.205 121.223 0.009 0.000 2.467 270 L HA 0.229 4.569 4.340 0.000 0.000 0.270 270 L C 0.822 177.710 176.870 0.030 0.000 1.205 270 L CA 0.646 55.498 54.840 0.021 0.000 0.828 270 L CB 0.359 42.429 42.059 0.018 0.000 1.101 270 L HN 0.347 nan 8.230 nan 0.000 0.479 271 T N 3.179 117.764 114.554 0.050 0.000 2.893 271 T HA 0.677 5.027 4.350 0.000 0.000 0.293 271 T C -0.594 174.166 174.700 0.099 0.000 1.027 271 T CA -0.521 61.623 62.100 0.074 0.000 0.988 271 T CB 1.766 70.675 68.868 0.067 0.000 1.043 271 T HN 0.279 nan 8.240 nan 0.000 0.461 272 L N 1.435 122.742 121.223 0.140 0.000 2.350 272 L HA 0.965 5.305 4.340 0.000 0.000 0.260 272 L C 0.095 177.086 176.870 0.202 0.000 1.015 272 L CA -1.238 53.703 54.840 0.169 0.000 0.821 272 L CB 1.884 44.052 42.059 0.182 0.000 1.370 272 L HN 0.763 nan 8.230 nan 0.000 0.416 273 R N 0.958 121.585 120.500 0.211 0.000 2.771 273 R HA 0.815 5.155 4.340 0.000 0.000 0.274 273 R C -1.703 174.804 176.300 0.346 0.000 0.987 273 R CA -0.590 55.644 56.100 0.223 0.000 0.908 273 R CB 2.142 nan 30.300 nan 0.000 1.213 273 R HN 0.880 nan 8.270 nan 0.000 0.468 274 W N 0.000 121.341 121.300 0.069 0.000 2.388 274 W HA 0.000 4.660 4.660 0.000 0.000 0.303 274 W CA 0.000 57.378 57.345 0.055 0.000 1.226 274 W CB 0.000 29.503 29.460 0.071 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535