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 1l8f_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANGQSTRYWD ccKPScGWRG KGPVNQPVYS cDANFQRIHD FDAVSGcEGG DATA SEQUENCE PAFScADHSP WAINDNLSYG FAATALSGQT EESWccAcYA LTFTSGPVAG DATA SEQUENCE KTMVVQSTST GGDLGSNHFD LNIPGGGVGL FDGcTPQFGG LPGARYGGIS DATA SEQUENCE SRQEcDSFPE PLKPGcQWRF DWFQNADNPS FTFERVQcPE ELVARTGcRR DATA SEQUENCE HDDGGFA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.465 177.584 -0.198 0.000 1.274 1 A CA 0.000 51.842 52.037 -0.325 0.000 0.836 1 A CB 0.000 18.656 19.000 -0.574 0.000 0.831 2 N N -1.078 117.604 118.700 -0.029 0.000 2.381 2 N HA 0.833 5.574 4.740 0.001 0.000 0.294 2 N C -0.062 175.447 175.510 -0.003 0.000 1.216 2 N CA 0.135 53.185 53.050 -0.000 0.000 0.803 2 N CB 2.150 40.602 38.487 -0.058 0.000 1.372 2 N HN 1.304 nan 8.380 nan 0.000 0.500 3 G N -0.539 108.000 108.800 -0.435 0.000 2.608 3 G HA2 0.507 4.468 3.960 0.001 0.000 0.291 3 G HA3 0.507 4.468 3.960 0.001 0.000 0.291 3 G C -1.823 172.570 174.900 -0.845 0.000 1.425 3 G CA -0.500 44.254 45.100 -0.577 0.000 0.787 3 G HN 0.334 nan 8.290 nan 0.000 0.484 4 Q N -0.350 119.235 119.800 -0.357 0.000 2.257 4 Q HA 0.721 5.061 4.340 0.001 0.000 0.262 4 Q C 0.148 176.298 176.000 0.249 0.000 0.997 4 Q CA -0.672 55.071 55.803 -0.100 0.000 0.873 4 Q CB 2.006 30.748 28.738 0.007 0.000 1.312 4 Q HN 0.816 nan 8.270 nan 0.000 0.450 5 S N -0.503 115.441 115.700 0.407 0.000 2.638 5 S HA 0.946 5.417 4.470 0.001 0.000 0.302 5 S C -0.410 174.408 174.600 0.364 0.000 1.096 5 S CA -0.211 58.324 58.200 0.558 0.000 0.953 5 S CB 1.812 65.451 63.200 0.732 0.000 1.107 5 S HN 0.755 nan 8.310 nan 0.000 0.503 6 T N -1.681 113.088 114.554 0.358 0.000 2.671 6 T HA 0.789 5.139 4.350 0.001 0.000 0.300 6 T C -1.196 173.712 174.700 0.346 0.000 1.238 6 T CA -1.204 61.072 62.100 0.295 0.000 1.020 6 T CB 1.185 70.182 68.868 0.215 0.000 1.503 6 T HN 1.162 nan 8.240 nan 0.000 0.497 7 R N -0.169 120.539 120.500 0.345 0.000 2.725 7 R HA 0.833 5.174 4.340 0.001 0.000 0.277 7 R C -1.759 174.831 176.300 0.484 0.000 0.987 7 R CA -1.030 55.310 56.100 0.400 0.000 0.901 7 R CB 1.661 32.171 30.300 0.350 0.000 1.207 7 R HN 1.037 nan 8.270 nan 0.000 0.463 8 Y N -0.864 119.594 120.300 0.263 0.000 2.774 8 Y HA 0.632 5.183 4.550 0.001 0.000 0.346 8 Y C -2.442 173.682 175.900 0.373 0.000 1.222 8 Y CA -1.862 56.396 58.100 0.263 0.000 1.088 8 Y CB 1.627 40.195 38.460 0.180 0.000 1.354 8 Y HN 0.825 nan 8.280 nan 0.000 0.455 9 W N 4.674 125.853 121.300 -0.201 0.000 3.164 9 W HA 0.258 4.918 4.660 0.001 0.000 0.311 9 W C -1.415 175.091 176.519 -0.022 0.000 1.080 9 W CA -0.461 56.713 57.345 -0.285 0.000 1.231 9 W CB 1.779 31.209 29.460 -0.050 0.000 1.060 9 W HN 0.872 nan 8.180 nan 0.000 0.358 10 D N 1.571 121.919 120.400 -0.086 0.000 2.398 10 D HA 0.129 4.769 4.640 0.001 0.000 0.210 10 D C 1.217 177.566 176.300 0.082 0.000 1.094 10 D CA 0.142 54.215 54.000 0.121 0.000 0.839 10 D CB -0.238 40.704 40.800 0.237 0.000 0.963 10 D HN 0.231 nan 8.370 nan 0.000 0.506 11 c N -0.456 118.104 118.600 -0.067 0.000 4.663 11 c HA -0.234 4.337 4.570 0.001 0.000 0.272 11 c C 0.976 175.128 174.090 0.104 0.000 1.566 11 c CA -0.410 55.981 56.329 0.104 0.000 1.735 11 c CB -2.905 39.733 42.510 0.214 0.000 1.857 11 c HN 0.604 nan 8.230 nan 0.000 0.674 12 c N 1.291 119.897 118.600 0.011 0.000 2.656 12 c HA 0.389 4.959 4.570 0.001 0.000 0.391 12 c C 0.963 175.011 174.090 -0.070 0.000 1.300 12 c CA -0.154 56.168 56.329 -0.012 0.000 2.302 12 c CB 0.470 43.010 42.510 0.050 0.000 2.655 12 c HN 0.637 nan 8.230 nan 0.000 0.656 13 K N 3.530 123.862 120.400 -0.113 0.000 2.412 13 K HA 0.153 4.473 4.320 0.001 0.000 0.281 13 K C -2.061 174.493 176.600 -0.077 0.000 1.027 13 K CA -0.539 55.651 56.287 -0.162 0.000 0.989 13 K CB 0.361 32.689 32.500 -0.287 0.000 0.935 13 K HN 0.454 nan 8.250 nan 0.000 0.475 14 P HA -0.051 nan 4.420 nan 0.000 0.271 14 P C 0.208 177.534 177.300 0.043 0.000 1.216 14 P CA -0.133 62.970 63.100 0.004 0.000 0.776 14 P CB 1.449 33.151 31.700 0.004 0.000 0.881 15 S N 1.561 117.358 115.700 0.162 0.000 2.419 15 S HA -0.143 4.327 4.470 0.001 0.000 0.233 15 S C 1.396 176.157 174.600 0.269 0.000 1.016 15 S CA 1.041 59.419 58.200 0.297 0.000 0.974 15 S CB -1.255 62.081 63.200 0.227 0.000 0.786 15 S HN 0.547 nan 8.310 nan 0.000 0.492 16 c N 1.910 120.590 118.600 0.134 0.000 2.573 16 c HA 0.439 5.009 4.570 0.001 0.000 0.273 16 c C 2.264 176.351 174.090 -0.006 0.000 1.346 16 c CA -0.320 56.054 56.329 0.074 0.000 1.702 16 c CB -1.724 40.822 42.510 0.059 0.000 1.751 16 c HN 0.771 nan 8.230 nan 0.000 0.583 17 G N -1.108 107.649 108.800 -0.071 0.000 3.141 17 G HA2 0.194 4.155 3.960 0.001 0.000 0.218 17 G HA3 0.194 4.155 3.960 0.001 0.000 0.218 17 G C -0.055 174.665 174.900 -0.300 0.000 1.170 17 G CA -0.185 44.795 45.100 -0.200 0.000 0.769 17 G HN 0.573 nan 8.290 nan 0.000 0.546 18 W N 0.200 121.499 121.300 -0.002 0.000 2.578 18 W HA 0.630 5.290 4.660 0.001 0.000 0.346 18 W C 0.532 177.011 176.519 -0.066 0.000 1.075 18 W CA -1.246 56.096 57.345 -0.004 0.000 1.233 18 W CB 1.133 30.584 29.460 -0.015 0.000 1.358 18 W HN -0.255 nan 8.180 nan 0.000 0.574 19 R N 0.874 121.491 120.500 0.196 0.000 2.594 19 R HA 0.356 4.696 4.340 0.001 0.000 0.272 19 R C 0.978 177.308 176.300 0.049 0.000 1.074 19 R CA 0.870 56.996 56.100 0.043 0.000 1.105 19 R CB 0.278 30.607 30.300 0.049 0.000 1.008 19 R HN 0.920 nan 8.270 nan 0.000 0.472 20 G N 1.425 110.221 108.800 -0.006 0.000 2.148 20 G HA2 -0.265 3.695 3.960 0.001 0.000 0.254 20 G HA3 -0.265 3.695 3.960 0.001 0.000 0.254 20 G C 0.718 175.605 174.900 -0.022 0.000 0.981 20 G CA 0.178 45.270 45.100 -0.013 0.000 0.670 20 G HN 0.491 nan 8.290 nan 0.000 0.528 21 K N 0.008 120.400 120.400 -0.014 0.000 2.323 21 K HA 0.326 4.646 4.320 0.001 0.000 0.197 21 K C 1.324 177.878 176.600 -0.077 0.000 1.043 21 K CA 1.126 57.396 56.287 -0.028 0.000 0.997 21 K CB 0.715 33.235 32.500 0.033 0.000 0.807 21 K HN 0.887 nan 8.250 nan 0.000 0.497 22 G N 1.686 110.443 108.800 -0.072 0.000 2.677 22 G HA2 0.338 4.299 3.960 0.001 0.000 0.291 22 G HA3 0.338 4.299 3.960 0.001 0.000 0.291 22 G C -3.006 171.858 174.900 -0.059 0.000 1.435 22 G CA -0.919 44.130 45.100 -0.085 0.000 0.826 22 G HN -0.251 nan 8.290 nan 0.000 0.491 23 P HA 0.310 nan 4.420 nan 0.000 0.238 23 P C -0.062 177.234 177.300 -0.006 0.000 1.794 23 P CA -0.040 63.086 63.100 0.044 0.000 1.088 23 P CB 0.396 32.136 31.700 0.067 0.000 1.923 24 V N 0.432 120.283 119.914 -0.106 0.000 3.126 24 V HA 0.447 4.568 4.120 0.001 0.000 0.314 24 V C 1.510 177.410 176.094 -0.322 0.000 1.138 24 V CA -0.961 61.142 62.300 -0.328 0.000 1.034 24 V CB 1.838 33.519 31.823 -0.238 0.000 1.075 24 V HN 0.192 nan 8.190 nan 0.000 0.442 25 N N 1.079 119.529 118.700 -0.417 0.000 2.120 25 N HA -0.128 4.612 4.740 0.001 0.000 0.188 25 N C 0.344 175.752 175.510 -0.170 0.000 1.024 25 N CA 1.586 54.524 53.050 -0.186 0.000 0.852 25 N CB -0.146 38.252 38.487 -0.148 0.000 1.003 25 N HN 1.027 nan 8.380 nan 0.000 0.424 26 Q N -1.589 118.047 119.800 -0.274 0.000 2.527 26 Q HA 0.491 4.831 4.340 0.001 0.000 0.280 26 Q C -3.343 172.327 176.000 -0.552 0.000 0.977 26 Q CA -1.766 53.761 55.803 -0.460 0.000 0.837 26 Q CB 2.329 30.786 28.738 -0.469 0.000 1.454 26 Q HN -0.083 nan 8.270 nan 0.000 0.387 27 P HA 0.059 nan 4.420 nan 0.000 0.274 27 P C -0.083 176.977 177.300 -0.401 0.000 1.260 27 P CA -0.371 62.409 63.100 -0.534 0.000 0.793 27 P CB 0.571 31.984 31.700 -0.478 0.000 1.048 28 V N 1.018 120.829 119.914 -0.172 0.000 2.673 28 V HA -0.063 4.057 4.120 0.001 0.000 0.303 28 V C 0.614 176.771 176.094 0.105 0.000 1.046 28 V CA 0.370 62.644 62.300 -0.044 0.000 1.126 28 V CB -1.173 30.645 31.823 -0.009 0.000 0.934 28 V HN 0.342 nan 8.190 nan 0.000 0.487 29 Y N 2.630 123.067 120.300 0.228 0.000 2.480 29 Y HA 0.183 4.733 4.550 0.001 0.000 0.338 29 Y C 1.111 177.028 175.900 0.028 0.000 1.220 29 Y CA 0.568 58.769 58.100 0.168 0.000 1.430 29 Y CB 0.865 39.385 38.460 0.100 0.000 1.311 29 Y HN 0.648 nan 8.280 nan 0.000 0.575 30 S N 1.143 116.898 115.700 0.091 0.000 2.689 30 S HA 0.669 5.139 4.470 0.001 0.000 0.306 30 S C -1.093 173.448 174.600 -0.098 0.000 1.104 30 S CA -0.673 57.486 58.200 -0.068 0.000 0.973 30 S CB 1.497 64.594 63.200 -0.172 0.000 1.121 30 S HN 0.650 nan 8.310 nan 0.000 0.523 31 c N 1.505 120.058 118.600 -0.078 0.000 2.889 31 c HA 0.621 5.192 4.570 0.001 0.000 0.307 31 c C -0.270 173.833 174.090 0.022 0.000 1.251 31 c CA -0.943 55.349 56.329 -0.062 0.000 1.593 31 c CB 1.360 43.849 42.510 -0.036 0.000 2.104 31 c HN 1.061 nan 8.230 nan 0.000 0.476 32 D N 0.966 121.360 120.400 -0.010 0.000 2.447 32 D HA 0.410 5.051 4.640 0.001 0.000 0.265 32 D C 1.052 177.308 176.300 -0.074 0.000 1.250 32 D CA -0.032 53.998 54.000 0.050 0.000 1.046 32 D CB 0.369 41.163 40.800 -0.011 0.000 1.095 32 D HN 0.571 nan 8.370 nan 0.000 0.555 33 A N -0.136 122.594 122.820 -0.150 0.000 1.986 33 A HA -0.253 4.068 4.320 0.001 0.000 0.220 33 A C 1.429 178.679 177.584 -0.557 0.000 1.171 33 A CA 1.685 53.415 52.037 -0.512 0.000 0.640 33 A CB -1.103 17.692 19.000 -0.342 0.000 0.811 33 A HN 0.663 nan 8.150 nan 0.000 0.451 34 N N -1.649 116.859 118.700 -0.319 0.000 2.295 34 N HA 0.342 5.082 4.740 0.001 0.000 0.221 34 N C -0.621 174.877 175.510 -0.020 0.000 1.129 34 N CA -0.100 52.836 53.050 -0.190 0.000 0.836 34 N CB -0.048 38.411 38.487 -0.047 0.000 1.040 34 N HN 0.304 nan 8.380 nan 0.000 0.494 35 F N -0.645 119.280 119.950 -0.041 0.000 2.988 35 F HA -0.254 4.273 4.527 0.001 0.000 0.287 35 F C -0.086 175.664 175.800 -0.083 0.000 0.781 35 F CA 0.374 58.344 58.000 -0.051 0.000 1.221 35 F CB -1.903 37.062 39.000 -0.058 0.000 1.392 35 F HN 0.172 nan 8.300 nan 0.000 0.425 36 Q N 0.841 120.653 119.800 0.019 0.000 2.241 36 Q HA 0.442 4.783 4.340 0.001 0.000 0.254 36 Q C 0.636 176.564 176.000 -0.119 0.000 0.917 36 Q CA -0.599 55.179 55.803 -0.041 0.000 0.919 36 Q CB 1.218 29.934 28.738 -0.038 0.000 1.237 36 Q HN 0.331 nan 8.270 nan 0.000 0.434 37 R N 1.577 121.950 120.500 -0.211 0.000 2.585 37 R HA 0.181 4.521 4.340 0.001 0.000 0.275 37 R C 0.036 176.084 176.300 -0.419 0.000 1.018 37 R CA 0.308 56.174 56.100 -0.390 0.000 1.072 37 R CB 0.295 30.184 30.300 -0.685 0.000 0.953 37 R HN 0.492 nan 8.270 nan 0.000 0.419 38 I N 3.043 123.377 120.570 -0.392 0.000 2.354 38 I HA 0.106 4.276 4.170 0.001 0.000 0.292 38 I C 1.009 176.818 176.117 -0.513 0.000 0.989 38 I CA -0.483 60.611 61.300 -0.343 0.000 1.188 38 I CB 1.512 39.373 38.000 -0.231 0.000 1.342 38 I HN 0.622 nan 8.210 nan 0.000 0.457 39 H N 2.748 121.692 119.070 -0.211 0.000 2.539 39 H HA 0.095 4.651 4.556 0.001 0.000 0.269 39 H C -0.309 174.724 175.328 -0.492 0.000 0.980 39 H CA 0.117 55.987 56.048 -0.295 0.000 1.152 39 H CB 0.262 29.962 29.762 -0.103 0.000 1.407 39 H HN 0.483 nan 8.280 nan 0.000 0.564 40 D N 0.206 120.407 120.400 -0.332 0.000 2.412 40 D HA 0.017 4.657 4.640 0.001 0.000 0.224 40 D C 0.307 176.413 176.300 -0.323 0.000 1.093 40 D CA -0.654 53.204 54.000 -0.236 0.000 0.850 40 D CB 0.010 40.752 40.800 -0.097 0.000 1.046 40 D HN -0.095 nan 8.370 nan 0.000 0.507 41 F N 1.178 121.112 119.950 -0.028 0.000 2.771 41 F HA 0.041 4.569 4.527 0.001 0.000 0.299 41 F C 1.705 177.463 175.800 -0.070 0.000 1.177 41 F CA 0.283 58.225 58.000 -0.097 0.000 1.450 41 F CB 0.173 39.130 39.000 -0.073 0.000 1.114 41 F HN 0.344 nan 8.300 nan 0.000 0.587 42 D N 0.183 120.663 120.400 0.134 0.000 2.349 42 D HA 0.157 4.798 4.640 0.001 0.000 0.214 42 D C 1.081 177.483 176.300 0.171 0.000 1.063 42 D CA 0.204 54.339 54.000 0.224 0.000 0.847 42 D CB 0.033 40.941 40.800 0.181 0.000 0.933 42 D HN 0.092 nan 8.370 nan 0.000 0.513 43 A N 1.085 123.899 122.820 -0.011 0.000 2.540 43 A HA 0.141 4.462 4.320 0.001 0.000 0.239 43 A C 0.724 178.295 177.584 -0.022 0.000 1.061 43 A CA -0.086 51.921 52.037 -0.050 0.000 0.758 43 A CB 0.404 19.320 19.000 -0.140 0.000 0.991 43 A HN -0.016 nan 8.150 nan 0.000 0.502 44 V N 3.008 122.953 119.914 0.051 0.000 2.740 44 V HA 0.140 4.260 4.120 0.001 0.000 0.303 44 V C 1.292 177.365 176.094 -0.035 0.000 1.054 44 V CA 0.291 62.666 62.300 0.125 0.000 1.106 44 V CB 1.274 33.126 31.823 0.049 0.000 0.957 44 V HN 1.030 nan 8.190 nan 0.000 0.486 45 S N 3.399 119.129 115.700 0.051 0.000 2.560 45 S HA 0.165 4.636 4.470 0.001 0.000 0.284 45 S C 1.464 175.865 174.600 -0.331 0.000 1.327 45 S CA 0.022 58.138 58.200 -0.141 0.000 1.055 45 S CB 0.977 64.189 63.200 0.020 0.000 0.868 45 S HN 1.057 nan 8.310 nan 0.000 0.506 46 G N 2.670 111.046 108.800 -0.707 0.000 2.535 46 G HA2 -0.125 3.835 3.960 0.001 0.000 0.218 46 G HA3 -0.125 3.835 3.960 0.001 0.000 0.218 46 G C 1.082 175.746 174.900 -0.392 0.000 1.122 46 G CA 0.541 45.001 45.100 -1.067 0.000 0.769 46 G HN 0.785 nan 8.290 nan 0.000 0.549 47 c N 0.160 118.618 118.600 -0.238 0.000 2.697 47 c HA 0.294 4.865 4.570 0.001 0.000 0.267 47 c C 1.341 175.375 174.090 -0.093 0.000 1.278 47 c CA -0.165 56.109 56.329 -0.091 0.000 1.708 47 c CB -0.529 41.947 42.510 -0.058 0.000 1.860 47 c HN 0.501 nan 8.230 nan 0.000 0.589 48 E N -0.595 119.539 120.200 -0.109 0.000 3.191 48 E HA 0.268 4.619 4.350 0.001 0.000 0.192 48 E C 1.165 177.726 176.600 -0.065 0.000 0.972 48 E CA 0.416 56.768 56.400 -0.080 0.000 1.266 48 E CB 0.541 30.194 29.700 -0.078 0.000 1.076 48 E HN 0.440 nan 8.360 nan 0.000 0.462 49 G N 0.704 109.462 108.800 -0.069 0.000 2.199 49 G HA2 -0.270 3.691 3.960 0.001 0.000 0.254 49 G HA3 -0.270 3.691 3.960 0.001 0.000 0.254 49 G C 0.620 175.479 174.900 -0.069 0.000 0.982 49 G CA -0.147 44.924 45.100 -0.048 0.000 0.632 49 G HN 0.490 nan 8.290 nan 0.000 0.529 50 G N -0.003 108.721 108.800 -0.127 0.000 2.557 50 G HA2 0.645 4.605 3.960 0.001 0.000 0.292 50 G HA3 0.645 4.605 3.960 0.001 0.000 0.292 50 G C -0.703 174.050 174.900 -0.246 0.000 1.237 50 G CA -0.139 44.873 45.100 -0.147 0.000 0.978 50 G HN 0.189 nan 8.290 nan 0.000 0.498 51 P HA 0.214 nan 4.420 nan 0.000 0.267 51 P C 0.231 177.396 177.300 -0.224 0.000 1.289 51 P CA 0.257 63.296 63.100 -0.102 0.000 0.866 51 P CB 0.683 32.375 31.700 -0.013 0.000 1.309 52 A N 0.456 123.020 122.820 -0.427 0.000 2.279 52 A HA 0.564 4.885 4.320 0.001 0.000 0.306 52 A C -0.528 176.723 177.584 -0.556 0.000 1.300 52 A CA -0.204 51.611 52.037 -0.370 0.000 0.925 52 A CB -0.545 18.255 19.000 -0.333 0.000 1.152 52 A HN -0.027 nan 8.150 nan 0.000 0.544 53 F N 0.889 120.755 119.950 -0.140 0.000 2.631 53 F HA 0.551 5.078 4.527 0.001 0.000 0.350 53 F C 1.159 176.886 175.800 -0.122 0.000 1.080 53 F CA -0.485 57.442 58.000 -0.122 0.000 1.026 53 F CB 1.377 40.304 39.000 -0.121 0.000 1.347 53 F HN 0.531 nan 8.300 nan 0.000 0.501 54 S N -0.168 115.599 115.700 0.112 0.000 2.548 54 S HA 0.305 4.776 4.470 0.001 0.000 0.277 54 S C -0.498 174.156 174.600 0.089 0.000 1.315 54 S CA -0.982 57.193 58.200 -0.042 0.000 1.050 54 S CB 0.224 63.233 63.200 -0.318 0.000 0.918 54 S HN 0.587 nan 8.310 nan 0.000 0.497 55 c N 2.976 121.486 118.600 -0.151 0.000 2.637 55 c HA 0.516 5.086 4.570 0.001 0.000 0.418 55 c C 2.072 176.226 174.090 0.107 0.000 1.319 55 c CA 0.044 56.283 56.329 -0.149 0.000 1.949 55 c CB -0.390 41.715 42.510 -0.674 0.000 2.639 55 c HN 1.105 nan 8.230 nan 0.000 0.594 56 A N 2.168 125.131 122.820 0.238 0.000 2.015 56 A HA -0.141 4.179 4.320 0.001 0.000 0.219 56 A C 1.681 179.276 177.584 0.018 0.000 1.163 56 A CA 1.924 54.014 52.037 0.087 0.000 0.646 56 A CB -0.562 18.222 19.000 -0.360 0.000 0.806 56 A HN 0.989 nan 8.150 nan 0.000 0.448 57 D N -2.020 118.366 120.400 -0.024 0.000 2.378 57 D HA -0.098 4.542 4.640 0.001 0.000 0.227 57 D C 0.445 176.849 176.300 0.174 0.000 1.012 57 D CA 0.607 54.615 54.000 0.013 0.000 0.905 57 D CB -0.410 40.381 40.800 -0.015 0.000 0.895 57 D HN 0.443 nan 8.370 nan 0.000 0.532 58 H N -0.092 118.945 119.070 -0.055 0.000 2.655 58 H HA 0.455 5.012 4.556 0.001 0.000 0.309 58 H C -0.393 175.049 175.328 0.190 0.000 1.180 58 H CA -0.805 54.985 56.048 -0.430 0.000 1.087 58 H CB -0.308 29.121 29.762 -0.555 0.000 1.494 58 H HN -0.001 nan 8.280 nan 0.000 0.515 59 S N 1.911 117.880 115.700 0.448 0.000 2.681 59 S HA 0.430 4.901 4.470 0.001 0.000 0.299 59 S C -2.369 172.434 174.600 0.338 0.000 1.113 59 S CA -1.352 57.060 58.200 0.352 0.000 1.013 59 S CB 2.183 65.416 63.200 0.055 0.000 1.076 59 S HN 0.240 nan 8.310 nan 0.000 0.534 60 P HA 0.424 nan 4.420 nan 0.000 0.281 60 P C -1.366 175.594 177.300 -0.567 0.000 1.249 60 P CA -0.464 62.269 63.100 -0.611 0.000 0.810 60 P CB 0.550 31.286 31.700 -1.606 0.000 1.008 61 W N 0.331 121.166 121.300 -0.774 0.000 3.248 61 W HA 0.704 5.365 4.660 0.001 0.000 0.311 61 W C -1.954 174.391 176.519 -0.289 0.000 1.258 61 W CA -1.164 55.937 57.345 -0.407 0.000 1.191 61 W CB 0.656 30.005 29.460 -0.184 0.000 1.389 61 W HN 0.498 nan 8.180 nan 0.000 0.561 62 A N 3.749 126.570 122.820 0.001 0.000 2.331 62 A HA 0.539 4.860 4.320 0.001 0.000 0.283 62 A C 0.414 177.892 177.584 -0.176 0.000 1.142 62 A CA -0.481 51.413 52.037 -0.239 0.000 0.812 62 A CB 0.434 19.448 19.000 0.023 0.000 1.074 62 A HN 0.737 nan 8.150 nan 0.000 0.497 63 I N 0.972 121.340 120.570 -0.335 0.000 2.494 63 I HA 0.033 4.203 4.170 0.001 0.000 0.250 63 I C 0.724 176.814 176.117 -0.045 0.000 1.112 63 I CA 1.239 62.388 61.300 -0.252 0.000 1.438 63 I CB -1.402 36.328 38.000 -0.449 0.000 1.111 63 I HN 0.931 nan 8.210 nan 0.000 0.431 64 N N -1.442 117.278 118.700 0.034 0.000 3.277 64 N HA 0.102 4.843 4.740 0.001 0.000 0.278 64 N C -0.251 175.448 175.510 0.315 0.000 1.544 64 N CA -0.528 52.605 53.050 0.138 0.000 0.869 64 N CB 0.248 38.792 38.487 0.094 0.000 1.584 64 N HN -0.328 nan 8.380 nan 0.000 0.564 65 D N -1.004 119.548 120.400 0.253 0.000 2.265 65 D HA -0.096 4.545 4.640 0.001 0.000 0.208 65 D C 0.510 176.957 176.300 0.244 0.000 0.977 65 D CA 1.340 55.485 54.000 0.241 0.000 0.871 65 D CB -0.197 40.654 40.800 0.085 0.000 0.925 65 D HN 0.606 nan 8.370 nan 0.000 0.485 66 N N -1.117 117.767 118.700 0.307 0.000 2.294 66 N HA 0.084 4.824 4.740 0.001 0.000 0.186 66 N C -0.559 175.258 175.510 0.512 0.000 1.107 66 N CA -0.104 53.114 53.050 0.279 0.000 0.884 66 N CB 0.709 39.288 38.487 0.153 0.000 1.030 66 N HN -0.008 nan 8.380 nan 0.000 0.482 67 L N 0.164 121.698 121.223 0.517 0.000 2.410 67 L HA 0.644 4.985 4.340 0.001 0.000 0.270 67 L C -1.211 175.605 176.870 -0.090 0.000 0.983 67 L CA -0.334 54.688 54.840 0.304 0.000 0.822 67 L CB 2.020 44.146 42.059 0.112 0.000 1.285 67 L HN -0.207 nan 8.230 nan 0.000 0.409 68 S N 3.036 118.518 115.700 -0.364 0.000 2.599 68 S HA 0.637 5.107 4.470 0.001 0.000 0.294 68 S C -1.361 172.956 174.600 -0.473 0.000 1.094 68 S CA -0.375 57.364 58.200 -0.768 0.000 0.931 68 S CB 1.298 63.758 63.200 -1.233 0.000 1.093 68 S HN 0.543 nan 8.310 nan 0.000 0.488 69 Y N 0.149 119.796 120.300 -1.089 0.000 2.446 69 Y HA 0.687 5.237 4.550 0.001 0.000 0.338 69 Y C 0.837 176.103 175.900 -1.058 0.000 1.055 69 Y CA -0.829 56.601 58.100 -1.116 0.000 1.101 69 Y CB 2.282 39.776 38.460 -1.610 0.000 1.221 69 Y HN 0.871 nan 8.280 nan 0.000 0.460 70 G N 1.501 109.866 108.800 -0.726 0.000 2.634 70 G HA2 0.608 4.568 3.960 0.001 0.000 0.309 70 G HA3 0.608 4.568 3.960 0.001 0.000 0.309 70 G C -2.254 172.088 174.900 -0.930 0.000 1.299 70 G CA -0.702 43.988 45.100 -0.683 0.000 0.798 70 G HN 0.389 nan 8.290 nan 0.000 0.490 71 F N -0.352 119.571 119.950 -0.045 0.000 2.599 71 F HA 0.879 5.406 4.527 0.001 0.000 0.311 71 F C 0.425 176.243 175.800 0.030 0.000 1.076 71 F CA -0.278 57.721 58.000 -0.002 0.000 0.937 71 F CB 2.631 41.644 39.000 0.021 0.000 1.282 71 F HN 0.894 nan 8.300 nan 0.000 0.460 72 A N 0.623 123.564 122.820 0.201 0.000 2.601 72 A HA 0.868 5.188 4.320 0.001 0.000 0.291 72 A C -1.819 175.783 177.584 0.029 0.000 1.075 72 A CA -0.596 51.527 52.037 0.143 0.000 0.671 72 A CB 0.900 19.959 19.000 0.097 0.000 1.277 72 A HN 1.234 nan 8.150 nan 0.000 0.417 73 A N 0.614 123.452 122.820 0.029 0.000 2.309 73 A HA 0.785 5.106 4.320 0.001 0.000 0.298 73 A C 0.415 177.751 177.584 -0.413 0.000 1.165 73 A CA 0.415 52.386 52.037 -0.110 0.000 0.821 73 A CB -0.021 18.911 19.000 -0.114 0.000 1.102 73 A HN 2.032 nan 8.150 nan 0.000 0.500 74 T N -1.486 112.658 114.554 -0.683 0.000 2.916 74 T HA 0.849 5.199 4.350 0.001 0.000 0.292 74 T C -0.569 173.258 174.700 -1.454 0.000 1.064 74 T CA -0.238 61.106 62.100 -1.260 0.000 1.011 74 T CB 1.941 69.787 68.868 -1.703 0.000 1.152 74 T HN 2.015 nan 8.240 nan 0.000 0.510 75 A N 1.805 123.684 122.820 -1.568 0.000 2.485 75 A HA 0.645 4.965 4.320 0.001 0.000 0.285 75 A C -1.219 175.806 177.584 -0.933 0.000 1.045 75 A CA -0.821 50.398 52.037 -1.363 0.000 0.792 75 A CB 0.704 19.166 19.000 -0.897 0.000 1.307 75 A HN 0.867 nan 8.150 nan 0.000 0.406 76 L N 1.662 122.469 121.223 -0.692 0.000 2.346 76 L HA 0.506 4.846 4.340 0.001 0.000 0.274 76 L C 0.435 177.387 176.870 0.137 0.000 1.007 76 L CA -0.907 53.868 54.840 -0.109 0.000 0.818 76 L CB 2.195 44.306 42.059 0.086 0.000 1.284 76 L HN 0.671 nan 8.230 nan 0.000 0.424 77 S N 1.399 117.183 115.700 0.140 0.000 2.544 77 S HA 0.229 4.700 4.470 0.001 0.000 0.290 77 S C 1.110 175.807 174.600 0.162 0.000 1.276 77 S CA 0.562 58.848 58.200 0.144 0.000 1.075 77 S CB 0.708 63.980 63.200 0.121 0.000 0.849 77 S HN 1.079 nan 8.310 nan 0.000 0.494 78 G N 2.528 111.416 108.800 0.147 0.000 2.184 78 G HA2 -0.242 3.719 3.960 0.001 0.000 0.264 78 G HA3 -0.242 3.719 3.960 0.001 0.000 0.264 78 G C -0.063 174.926 174.900 0.147 0.000 0.975 78 G CA 0.292 45.469 45.100 0.128 0.000 0.642 78 G HN 0.656 nan 8.290 nan 0.000 0.536 79 Q N -0.751 119.186 119.800 0.227 0.000 2.306 79 Q HA 0.720 5.061 4.340 0.001 0.000 0.269 79 Q C -0.186 175.896 176.000 0.136 0.000 1.053 79 Q CA -0.204 55.731 55.803 0.221 0.000 0.879 79 Q CB 1.961 30.922 28.738 0.372 0.000 1.344 79 Q HN 0.200 nan 8.270 nan 0.000 0.464 80 T N -1.348 113.080 114.554 -0.210 0.000 2.910 80 T HA 0.106 4.456 4.350 0.001 0.000 0.287 80 T C 0.697 174.551 174.700 -1.410 0.000 1.050 80 T CA -0.447 61.338 62.100 -0.524 0.000 1.011 80 T CB 1.488 70.184 68.868 -0.287 0.000 1.195 80 T HN 0.758 nan 8.240 nan 0.000 0.540 81 E N 0.236 119.661 120.200 -1.290 0.000 2.171 81 E HA -0.181 4.169 4.350 0.001 0.000 0.197 81 E C 1.435 177.432 176.600 -1.004 0.000 0.997 81 E CA 1.386 56.919 56.400 -1.446 0.000 0.810 81 E CB 0.097 29.507 29.700 -0.484 0.000 0.738 81 E HN 0.542 nan 8.360 nan 0.000 0.467 82 E N 0.019 119.867 120.200 -0.586 0.000 2.204 82 E HA -0.139 4.211 4.350 0.001 0.000 0.195 82 E C 2.147 178.572 176.600 -0.291 0.000 0.990 82 E CA 1.271 57.470 56.400 -0.336 0.000 0.821 82 E CB -0.037 29.537 29.700 -0.209 0.000 0.750 82 E HN 0.336 nan 8.360 nan 0.000 0.477 83 S N -0.429 115.055 115.700 -0.360 0.000 2.496 83 S HA -0.073 4.397 4.470 0.001 0.000 0.224 83 S C 1.638 176.256 174.600 0.029 0.000 0.996 83 S CA 0.481 58.606 58.200 -0.126 0.000 0.927 83 S CB -0.460 62.724 63.200 -0.026 0.000 0.774 83 S HN 0.456 nan 8.310 nan 0.000 0.524 84 W N -0.410 120.906 121.300 0.027 0.000 2.873 84 W HA 0.573 5.234 4.660 0.001 0.000 0.282 84 W C 0.076 176.603 176.519 0.012 0.000 1.118 84 W CA -1.618 55.765 57.345 0.062 0.000 1.480 84 W CB -0.684 28.813 29.460 0.061 0.000 0.954 84 W HN 0.032 nan 8.180 nan 0.000 0.591 85 c N 3.052 121.710 118.600 0.096 0.000 2.517 85 c HA 0.059 4.629 4.570 0.001 0.000 0.403 85 c C 1.565 175.684 174.090 0.048 0.000 1.467 85 c CA 1.084 57.486 56.329 0.121 0.000 1.542 85 c CB -1.717 40.791 42.510 -0.003 0.000 2.482 85 c HN 0.723 nan 8.230 nan 0.000 0.610 86 c N 2.205 120.842 118.600 0.062 0.000 4.497 86 c HA -0.159 4.411 4.570 0.001 0.000 0.268 86 c C 1.077 175.138 174.090 -0.048 0.000 1.343 86 c CA 0.434 56.763 56.329 -0.002 0.000 1.742 86 c CB -2.798 39.678 42.510 -0.057 0.000 1.450 86 c HN 1.169 nan 8.230 nan 0.000 0.733 87 A N -0.968 121.832 122.820 -0.033 0.000 2.302 87 A HA 0.647 4.967 4.320 0.001 0.000 0.285 87 A C 0.186 177.599 177.584 -0.284 0.000 1.105 87 A CA 0.208 52.113 52.037 -0.219 0.000 0.816 87 A CB 0.420 19.265 19.000 -0.257 0.000 1.067 87 A HN 0.850 nan 8.150 nan 0.000 0.489 88 c N 0.234 118.550 118.600 -0.474 0.000 2.435 88 c HA 0.748 5.319 4.570 0.001 0.000 0.333 88 c C -0.952 172.794 174.090 -0.574 0.000 1.202 88 c CA -0.352 55.755 56.329 -0.370 0.000 1.830 88 c CB -0.174 42.172 42.510 -0.274 0.000 2.326 88 c HN 0.723 nan 8.230 nan 0.000 0.507 89 Y N 0.660 120.961 120.300 0.001 0.000 2.442 89 Y HA 0.579 5.129 4.550 0.001 0.000 0.344 89 Y C 0.270 176.148 175.900 -0.037 0.000 0.976 89 Y CA -0.581 57.565 58.100 0.076 0.000 1.040 89 Y CB 1.256 39.869 38.460 0.255 0.000 1.228 89 Y HN 0.771 nan 8.280 nan 0.000 0.451 90 A N 4.977 127.866 122.820 0.115 0.000 2.276 90 A HA 0.745 5.065 4.320 0.001 0.000 0.300 90 A C -0.876 176.708 177.584 0.000 0.000 1.235 90 A CA -0.453 51.592 52.037 0.013 0.000 0.867 90 A CB -0.158 18.853 19.000 0.019 0.000 1.137 90 A HN 0.750 nan 8.150 nan 0.000 0.527 91 L N 1.717 122.852 121.223 -0.147 0.000 2.334 91 L HA 0.699 5.039 4.340 0.001 0.000 0.273 91 L C -0.187 176.520 176.870 -0.272 0.000 1.013 91 L CA -0.618 54.050 54.840 -0.286 0.000 0.816 91 L CB 2.195 43.802 42.059 -0.753 0.000 1.278 91 L HN 0.537 nan 8.230 nan 0.000 0.431 92 T N 1.419 115.854 114.554 -0.198 0.000 2.906 92 T HA 0.474 4.824 4.350 0.001 0.000 0.302 92 T C -0.439 174.214 174.700 -0.079 0.000 1.002 92 T CA -0.399 61.634 62.100 -0.111 0.000 0.988 92 T CB 0.465 69.340 68.868 0.013 0.000 0.972 92 T HN 0.102 nan 8.240 nan 0.000 0.447 93 F N 2.613 122.677 119.950 0.190 0.000 2.529 93 F HA 0.237 4.764 4.527 0.001 0.000 0.365 93 F C 2.037 177.906 175.800 0.115 0.000 1.102 93 F CA -0.202 57.914 58.000 0.194 0.000 1.271 93 F CB 0.600 39.695 39.000 0.159 0.000 1.120 93 F HN 0.568 nan 8.300 nan 0.000 0.579 94 T N -2.379 112.342 114.554 0.278 0.000 3.085 94 T HA 0.354 4.705 4.350 0.001 0.000 0.264 94 T C 0.100 174.862 174.700 0.103 0.000 1.019 94 T CA 0.257 62.444 62.100 0.144 0.000 0.910 94 T CB -0.356 68.568 68.868 0.092 0.000 1.059 94 T HN 0.586 nan 8.240 nan 0.000 0.542 95 S N -0.760 115.013 115.700 0.121 0.000 2.643 95 S HA 0.767 5.238 4.470 0.001 0.000 0.270 95 S C 0.073 174.663 174.600 -0.017 0.000 1.166 95 S CA -0.244 57.980 58.200 0.041 0.000 0.815 95 S CB 1.239 64.460 63.200 0.034 0.000 1.139 95 S HN 1.583 nan 8.310 nan 0.000 0.472 96 G N 1.152 109.907 108.800 -0.075 0.000 2.757 96 G HA2 -0.026 3.934 3.960 0.001 0.000 0.638 96 G HA3 -0.026 3.934 3.960 0.001 0.000 0.638 96 G C -1.657 173.128 174.900 -0.192 0.000 1.344 96 G CA -0.162 44.838 45.100 -0.166 0.000 0.855 96 G HN 0.870 nan 8.290 nan 0.000 0.537 97 P HA -0.009 nan 4.420 nan 0.000 0.225 97 P C 1.281 178.412 177.300 -0.282 0.000 1.148 97 P CA 2.266 65.216 63.100 -0.249 0.000 0.779 97 P CB -0.126 31.411 31.700 -0.272 0.000 0.780 98 V N -4.087 115.611 119.914 -0.359 0.000 2.940 98 V HA 0.665 4.785 4.120 0.001 0.000 0.366 98 V C 0.606 176.609 176.094 -0.151 0.000 1.353 98 V CA -1.054 61.037 62.300 -0.348 0.000 1.232 98 V CB -0.671 30.802 31.823 -0.582 0.000 1.278 98 V HN 0.036 nan 8.190 nan 0.000 0.546 99 A N 0.700 123.473 122.820 -0.079 0.000 2.546 99 A HA 0.542 4.862 4.320 0.001 0.000 0.243 99 A C 1.642 179.254 177.584 0.047 0.000 1.063 99 A CA 1.050 53.113 52.037 0.043 0.000 0.757 99 A CB -0.426 18.584 19.000 0.016 0.000 0.991 99 A HN 2.095 nan 8.150 nan 0.000 0.503 100 G N 1.887 110.754 108.800 0.112 0.000 2.284 100 G HA2 -0.193 3.767 3.960 0.001 0.000 0.216 100 G HA3 -0.193 3.767 3.960 0.001 0.000 0.216 100 G C 0.450 175.417 174.900 0.112 0.000 1.009 100 G CA 0.296 45.445 45.100 0.081 0.000 0.625 100 G HN 0.804 nan 8.290 nan 0.000 0.501 101 K N 1.656 122.146 120.400 0.151 0.000 2.276 101 K HA 0.488 4.808 4.320 0.001 0.000 0.259 101 K C 0.626 177.436 176.600 0.349 0.000 1.001 101 K CA 0.839 57.259 56.287 0.222 0.000 0.927 101 K CB 0.637 33.172 32.500 0.058 0.000 0.969 101 K HN 0.470 nan 8.250 nan 0.000 0.490 102 T N -1.222 113.563 114.554 0.384 0.000 2.932 102 T HA 0.691 5.042 4.350 0.001 0.000 0.289 102 T C -0.387 174.496 174.700 0.304 0.000 1.039 102 T CA -1.031 61.210 62.100 0.235 0.000 1.024 102 T CB 1.538 70.494 68.868 0.147 0.000 1.090 102 T HN 0.648 nan 8.240 nan 0.000 0.496 103 M N 2.121 121.763 119.600 0.071 0.000 2.307 103 M HA 0.455 4.935 4.480 0.001 0.000 0.279 103 M C -2.249 173.981 176.300 -0.118 0.000 1.080 103 M CA -0.711 54.593 55.300 0.007 0.000 0.964 103 M CB 1.875 34.535 32.600 0.101 0.000 1.825 103 M HN 0.574 nan 8.290 nan 0.000 0.489 104 V N 5.402 125.225 119.914 -0.151 0.000 2.383 104 V HA 0.600 4.720 4.120 0.001 0.000 0.275 104 V C -0.292 175.595 176.094 -0.345 0.000 1.036 104 V CA -0.574 61.567 62.300 -0.266 0.000 0.889 104 V CB 1.185 32.731 31.823 -0.462 0.000 0.985 104 V HN 0.639 nan 8.190 nan 0.000 0.459 105 V N 2.753 122.540 119.914 -0.213 0.000 2.680 105 V HA 0.678 4.798 4.120 0.001 0.000 0.309 105 V C -0.578 175.459 176.094 -0.095 0.000 1.052 105 V CA -0.771 61.411 62.300 -0.197 0.000 0.908 105 V CB 1.708 33.510 31.823 -0.034 0.000 1.001 105 V HN 0.888 nan 8.190 nan 0.000 0.431 106 Q N 2.398 122.091 119.800 -0.179 0.000 2.256 106 Q HA 0.521 4.862 4.340 0.001 0.000 0.257 106 Q C -0.169 175.892 176.000 0.102 0.000 0.936 106 Q CA -0.351 55.437 55.803 -0.025 0.000 0.903 106 Q CB 1.808 30.540 28.738 -0.011 0.000 1.263 106 Q HN 1.087 nan 8.270 nan 0.000 0.440 107 S N 1.950 117.722 115.700 0.121 0.000 2.505 107 S HA 0.158 4.629 4.470 0.001 0.000 0.276 107 S C 0.565 175.236 174.600 0.119 0.000 1.274 107 S CA 0.287 58.532 58.200 0.076 0.000 1.053 107 S CB 0.484 63.755 63.200 0.117 0.000 0.919 107 S HN 0.781 nan 8.310 nan 0.000 0.490 108 T N 0.972 115.591 114.554 0.109 0.000 3.043 108 T HA 0.391 4.741 4.350 0.001 0.000 0.272 108 T C 0.449 175.211 174.700 0.102 0.000 0.990 108 T CA -0.208 61.949 62.100 0.096 0.000 0.897 108 T CB 0.185 69.093 68.868 0.067 0.000 1.111 108 T HN 0.438 nan 8.240 nan 0.000 0.529 109 S N -0.366 115.401 115.700 0.111 0.000 2.672 109 S HA 0.634 5.105 4.470 0.001 0.000 0.271 109 S C -1.591 173.086 174.600 0.128 0.000 1.171 109 S CA -0.479 57.801 58.200 0.133 0.000 0.817 109 S CB 1.723 65.002 63.200 0.131 0.000 1.150 109 S HN 0.257 nan 8.310 nan 0.000 0.478 110 T N 1.559 116.209 114.554 0.161 0.000 2.797 110 T HA 0.663 5.014 4.350 0.001 0.000 0.279 110 T C 0.349 175.067 174.700 0.031 0.000 0.991 110 T CA -0.283 61.921 62.100 0.174 0.000 0.979 110 T CB 1.235 70.325 68.868 0.371 0.000 0.943 110 T HN 0.737 nan 8.240 nan 0.000 0.444 111 G N 1.133 109.868 108.800 -0.109 0.000 2.535 111 G HA2 0.605 4.566 3.960 0.001 0.000 0.303 111 G HA3 0.605 4.566 3.960 0.001 0.000 0.303 111 G C 0.428 175.388 174.900 0.101 0.000 1.237 111 G CA -0.714 44.373 45.100 -0.021 0.000 0.986 111 G HN 0.887 nan 8.290 nan 0.000 0.494 112 G N -0.837 108.073 108.800 0.183 0.000 2.554 112 G HA2 0.337 4.298 3.960 0.001 0.000 0.238 112 G HA3 0.337 4.298 3.960 0.001 0.000 0.238 112 G C -0.391 174.644 174.900 0.225 0.000 1.259 112 G CA -0.154 45.038 45.100 0.153 0.000 0.843 112 G HN 0.483 nan 8.290 nan 0.000 0.582 113 D N 1.092 121.582 120.400 0.151 0.000 2.352 113 D HA 0.168 4.808 4.640 0.001 0.000 0.245 113 D C 1.014 177.381 176.300 0.111 0.000 1.224 113 D CA -0.186 53.902 54.000 0.147 0.000 0.879 113 D CB 0.599 41.469 40.800 0.118 0.000 1.057 113 D HN 0.169 nan 8.370 nan 0.000 0.491 114 L N 2.606 123.907 121.223 0.131 0.000 2.858 114 L HA 0.326 4.666 4.340 0.001 0.000 0.251 114 L C 1.779 178.691 176.870 0.070 0.000 1.149 114 L CA 0.059 54.935 54.840 0.059 0.000 0.955 114 L CB 0.394 42.441 42.059 -0.020 0.000 1.289 114 L HN 0.667 nan 8.230 nan 0.000 0.542 115 G N 0.449 109.306 108.800 0.096 0.000 2.253 115 G HA2 -0.325 3.635 3.960 0.001 0.000 0.251 115 G HA3 -0.325 3.635 3.960 0.001 0.000 0.251 115 G C 0.409 175.363 174.900 0.090 0.000 0.998 115 G CA 0.473 45.623 45.100 0.083 0.000 0.621 115 G HN 0.470 nan 8.290 nan 0.000 0.524 116 S N -0.220 115.545 115.700 0.109 0.000 2.786 116 S HA 0.738 5.208 4.470 0.001 0.000 0.307 116 S C -0.323 174.357 174.600 0.133 0.000 1.121 116 S CA -0.751 57.514 58.200 0.109 0.000 0.975 116 S CB 1.418 64.668 63.200 0.082 0.000 1.220 116 S HN 0.270 nan 8.310 nan 0.000 0.550 117 N N 1.986 120.757 118.700 0.119 0.000 2.426 117 N HA 0.456 5.197 4.740 0.001 0.000 0.275 117 N C -1.060 174.514 175.510 0.107 0.000 1.019 117 N CA -0.194 52.905 53.050 0.083 0.000 0.941 117 N CB 0.876 39.497 38.487 0.223 0.000 1.123 117 N HN 0.917 nan 8.380 nan 0.000 0.486 118 H N -0.914 118.172 119.070 0.027 0.000 3.038 118 H HA 0.563 5.120 4.556 0.001 0.000 0.362 118 H C -1.772 173.714 175.328 0.265 0.000 1.167 118 H CA -0.811 55.326 56.048 0.148 0.000 1.197 118 H CB 0.547 30.335 29.762 0.044 0.000 1.840 118 H HN 0.143 nan 8.280 nan 0.000 0.540 119 F N 1.359 121.384 119.950 0.126 0.000 2.467 119 F HA 0.279 4.806 4.527 0.001 0.000 0.336 119 F C -0.251 175.624 175.800 0.125 0.000 1.123 119 F CA -0.990 56.993 58.000 -0.027 0.000 0.964 119 F CB 2.018 40.922 39.000 -0.160 0.000 1.136 119 F HN 0.684 nan 8.300 nan 0.000 0.447 120 D N 4.921 125.438 120.400 0.196 0.000 2.485 120 D HA 0.252 4.892 4.640 0.001 0.000 0.221 120 D C -0.227 176.286 176.300 0.356 0.000 1.112 120 D CA -0.191 53.953 54.000 0.240 0.000 0.911 120 D CB 0.413 41.218 40.800 0.008 0.000 1.019 120 D HN 0.405 nan 8.370 nan 0.000 0.516 121 L N 2.810 124.245 121.223 0.353 0.000 2.540 121 L HA -0.008 4.333 4.340 0.001 0.000 0.276 121 L C 0.608 177.685 176.870 0.344 0.000 1.212 121 L CA 0.101 55.116 54.840 0.292 0.000 0.893 121 L CB -0.000 42.185 42.059 0.210 0.000 1.138 121 L HN 0.182 nan 8.230 nan 0.000 0.491 122 N N 4.737 123.594 118.700 0.261 0.000 2.402 122 N HA 0.432 5.172 4.740 0.001 0.000 0.252 122 N C -0.801 174.927 175.510 0.363 0.000 1.118 122 N CA 0.191 53.358 53.050 0.195 0.000 0.945 122 N CB 0.412 38.989 38.487 0.151 0.000 1.147 122 N HN 0.384 nan 8.380 nan 0.000 0.495 123 I N 3.199 124.022 120.570 0.422 0.000 2.497 123 I HA 0.300 4.471 4.170 0.001 0.000 0.284 123 I C -2.414 173.877 176.117 0.290 0.000 1.060 123 I CA -2.327 59.162 61.300 0.314 0.000 1.071 123 I CB 2.415 40.582 38.000 0.277 0.000 1.216 123 I HN 0.177 nan 8.210 nan 0.000 0.442 124 P HA 0.046 nan 4.420 nan 0.000 0.262 124 P C 0.907 178.342 177.300 0.225 0.000 1.182 124 P CA 0.890 63.825 63.100 -0.275 0.000 0.761 124 P CB 0.541 31.922 31.700 -0.531 0.000 0.795 125 G N 2.711 111.782 108.800 0.452 0.000 2.159 125 G HA2 -0.232 3.728 3.960 0.001 0.000 0.256 125 G HA3 -0.232 3.728 3.960 0.001 0.000 0.256 125 G C 1.034 176.155 174.900 0.368 0.000 0.977 125 G CA 0.075 45.512 45.100 0.562 0.000 0.652 125 G HN 0.760 nan 8.290 nan 0.000 0.531 126 G N -0.277 108.724 108.800 0.335 0.000 2.985 126 G HA2 0.592 4.552 3.960 0.001 0.000 0.209 126 G HA3 0.592 4.552 3.960 0.001 0.000 0.209 126 G C 1.014 176.091 174.900 0.295 0.000 1.165 126 G CA 1.250 46.531 45.100 0.301 0.000 0.776 126 G HN 2.010 nan 8.290 nan 0.000 0.541 127 G N -0.941 108.031 108.800 0.286 0.000 3.187 127 G HA2 0.135 4.095 3.960 0.001 0.000 0.682 127 G HA3 0.135 4.095 3.960 0.001 0.000 0.682 127 G C 0.532 175.550 174.900 0.196 0.000 1.266 127 G CA -0.029 45.194 45.100 0.205 0.000 0.902 127 G HN 1.029 nan 8.290 nan 0.000 0.589 128 V N 1.507 121.482 119.914 0.102 0.000 2.809 128 V HA 0.445 4.566 4.120 0.001 0.000 0.256 128 V C 2.327 178.419 176.094 -0.002 0.000 1.080 128 V CA 2.107 64.466 62.300 0.097 0.000 1.102 128 V CB -1.080 30.776 31.823 0.054 0.000 0.705 128 V HN 2.933 nan 8.190 nan 0.000 0.475 129 G N 0.455 109.102 108.800 -0.255 0.000 2.547 129 G HA2 -0.329 3.631 3.960 0.001 0.000 0.271 129 G HA3 -0.329 3.631 3.960 0.001 0.000 0.271 129 G C 0.417 175.026 174.900 -0.484 0.000 1.209 129 G CA 0.396 45.188 45.100 -0.515 0.000 0.959 129 G HN 0.479 nan 8.290 nan 0.000 0.563 130 L N -0.478 120.509 121.223 -0.393 0.000 1.989 130 L HA 0.105 4.445 4.340 0.001 0.000 0.211 130 L C 1.240 177.798 176.870 -0.520 0.000 1.071 130 L CA 1.429 55.936 54.840 -0.554 0.000 0.749 130 L CB -0.353 41.074 42.059 -1.053 0.000 0.890 130 L HN 0.327 nan 8.230 nan 0.000 0.431 131 F N -0.361 119.607 119.950 0.030 0.000 2.385 131 F HA 0.227 4.754 4.527 0.001 0.000 0.360 131 F C 0.098 175.914 175.800 0.027 0.000 1.122 131 F CA -1.631 56.387 58.000 0.030 0.000 1.090 131 F CB 0.271 39.295 39.000 0.040 0.000 1.150 131 F HN -0.169 nan 8.300 nan 0.000 0.472 132 D N 2.443 122.937 120.400 0.156 0.000 2.479 132 D HA 0.262 4.903 4.640 0.001 0.000 0.218 132 D C 1.098 177.448 176.300 0.084 0.000 1.131 132 D CA -0.158 53.894 54.000 0.088 0.000 0.916 132 D CB 0.994 41.814 40.800 0.034 0.000 1.022 132 D HN 0.694 nan 8.370 nan 0.000 0.515 133 G N 1.638 110.500 108.800 0.104 0.000 2.777 133 G HA2 -0.108 3.852 3.960 0.001 0.000 0.211 133 G HA3 -0.108 3.852 3.960 0.001 0.000 0.211 133 G C 1.497 176.418 174.900 0.034 0.000 1.149 133 G CA 0.083 45.256 45.100 0.121 0.000 0.785 133 G HN 0.597 nan 8.290 nan 0.000 0.536 134 c N 0.281 118.821 118.600 -0.101 0.000 2.448 134 c HA 0.055 4.626 4.570 0.001 0.000 0.280 134 c C 3.052 176.769 174.090 -0.623 0.000 1.398 134 c CA 1.151 57.188 56.329 -0.488 0.000 1.774 134 c CB -0.745 41.602 42.510 -0.272 0.000 1.888 134 c HN 0.394 nan 8.230 nan 0.000 0.519 135 T N 2.193 116.589 114.554 -0.264 0.000 2.737 135 T HA -0.081 4.269 4.350 0.001 0.000 0.265 135 T C -0.147 174.439 174.700 -0.190 0.000 1.038 135 T CA 1.811 63.799 62.100 -0.187 0.000 1.144 135 T CB -1.131 67.695 68.868 -0.071 0.000 0.866 135 T HN 0.480 nan 8.240 nan 0.000 0.434 136 P HA -0.026 nan 4.420 nan 0.000 0.225 136 P C 1.431 178.630 177.300 -0.168 0.000 1.156 136 P CA 0.970 64.040 63.100 -0.050 0.000 0.787 136 P CB 0.069 31.817 31.700 0.080 0.000 0.802 137 Q N -0.048 119.474 119.800 -0.462 0.000 2.020 137 Q HA -0.100 4.241 4.340 0.001 0.000 0.198 137 Q C 0.825 176.473 176.000 -0.587 0.000 0.974 137 Q CA 1.479 56.692 55.803 -0.983 0.000 0.829 137 Q CB -0.010 27.849 28.738 -1.465 0.000 0.894 137 Q HN 0.334 nan 8.270 nan 0.000 0.433 138 F N -4.359 115.428 119.950 -0.271 0.000 2.875 138 F HA 0.581 5.108 4.527 0.001 0.000 0.334 138 F C 0.460 176.196 175.800 -0.107 0.000 1.228 138 F CA -0.049 57.841 58.000 -0.184 0.000 1.094 138 F CB 0.462 39.358 39.000 -0.174 0.000 1.239 138 F HN 0.105 nan 8.300 nan 0.000 0.509 139 G N -0.372 108.397 108.800 -0.051 0.000 2.213 139 G HA2 0.315 4.276 3.960 0.001 0.000 0.226 139 G HA3 0.315 4.276 3.960 0.001 0.000 0.226 139 G C 0.909 175.812 174.900 0.004 0.000 0.992 139 G CA 0.121 45.232 45.100 0.018 0.000 0.632 139 G HN 1.911 nan 8.290 nan 0.000 0.511 140 G N -1.246 107.511 108.800 -0.073 0.000 2.612 140 G HA2 0.295 4.255 3.960 0.001 0.000 0.686 140 G HA3 0.295 4.255 3.960 0.001 0.000 0.686 140 G C -0.656 174.324 174.900 0.134 0.000 1.274 140 G CA -0.292 44.782 45.100 -0.043 0.000 0.849 140 G HN 1.180 nan 8.290 nan 0.000 0.595 141 L N 1.653 122.901 121.223 0.041 0.000 2.342 141 L HA 0.633 4.973 4.340 0.001 0.000 0.271 141 L C -1.321 175.518 176.870 -0.052 0.000 1.008 141 L CA -1.850 52.923 54.840 -0.111 0.000 0.818 141 L CB 2.162 44.116 42.059 -0.175 0.000 1.296 141 L HN 0.651 nan 8.230 nan 0.000 0.427 142 P HA 0.509 nan 4.420 nan 0.000 0.274 142 P C -0.271 177.121 177.300 0.152 0.000 1.256 142 P CA 0.006 63.156 63.100 0.085 0.000 0.795 142 P CB 1.348 33.132 31.700 0.139 0.000 1.038 143 G N -1.047 107.839 108.800 0.142 0.000 2.459 143 G HA2 0.364 4.324 3.960 0.001 0.000 0.685 143 G HA3 0.364 4.324 3.960 0.001 0.000 0.685 143 G C -0.702 174.269 174.900 0.119 0.000 1.303 143 G CA -0.381 44.815 45.100 0.159 0.000 0.907 143 G HN 0.593 nan 8.290 nan 0.000 0.632 144 A N 0.449 123.344 122.820 0.125 0.000 2.425 144 A HA 0.651 4.971 4.320 0.001 0.000 0.242 144 A C 1.662 179.293 177.584 0.079 0.000 1.077 144 A CA 1.140 53.242 52.037 0.109 0.000 0.781 144 A CB 0.349 19.429 19.000 0.133 0.000 1.020 144 A HN 1.475 nan 8.150 nan 0.000 0.494 145 R N -0.080 120.438 120.500 0.029 0.000 2.103 145 R HA -0.146 4.194 4.340 0.001 0.000 0.242 145 R C -0.646 175.464 176.300 -0.317 0.000 1.142 145 R CA 1.550 57.558 56.100 -0.153 0.000 0.960 145 R CB -0.228 29.950 30.300 -0.204 0.000 0.858 145 R HN 0.715 nan 8.270 nan 0.000 0.439 146 Y N -1.202 119.150 120.300 0.087 0.000 2.334 146 Y HA 0.404 4.954 4.550 0.001 0.000 0.336 146 Y C 0.965 176.933 175.900 0.113 0.000 0.960 146 Y CA 0.042 58.199 58.100 0.095 0.000 1.164 146 Y CB 2.161 40.657 38.460 0.060 0.000 1.155 146 Y HN 0.316 nan 8.280 nan 0.000 0.478 147 G N 1.229 110.180 108.800 0.252 0.000 2.313 147 G HA2 0.021 3.981 3.960 0.001 0.000 0.215 147 G HA3 0.021 3.981 3.960 0.001 0.000 0.215 147 G C 0.738 175.765 174.900 0.210 0.000 1.023 147 G CA -0.021 45.210 45.100 0.218 0.000 0.626 147 G HN 1.697 nan 8.290 nan 0.000 0.503 148 G N 0.635 109.554 108.800 0.199 0.000 2.512 148 G HA2 0.004 3.964 3.960 0.001 0.000 0.254 148 G HA3 0.004 3.964 3.960 0.001 0.000 0.254 148 G C 0.629 175.665 174.900 0.227 0.000 1.199 148 G CA 1.116 46.348 45.100 0.220 0.000 0.941 148 G HN 2.071 nan 8.290 nan 0.000 0.569 149 I N -1.765 118.975 120.570 0.284 0.000 3.138 149 I HA 0.633 4.804 4.170 0.001 0.000 0.288 149 I C 1.150 177.440 176.117 0.289 0.000 1.148 149 I CA 0.356 61.821 61.300 0.275 0.000 1.315 149 I CB 1.154 39.335 38.000 0.301 0.000 1.426 149 I HN 0.387 nan 8.210 nan 0.000 0.615 150 S N 0.599 116.447 115.700 0.246 0.000 2.524 150 S HA 0.140 4.610 4.470 0.001 0.000 0.222 150 S C 0.398 175.156 174.600 0.264 0.000 1.040 150 S CA 0.134 58.482 58.200 0.247 0.000 0.915 150 S CB 0.130 63.416 63.200 0.144 0.000 0.831 150 S HN 0.886 nan 8.310 nan 0.000 0.492 151 S N 0.402 116.129 115.700 0.045 0.000 2.570 151 S HA 0.563 5.034 4.470 0.001 0.000 0.286 151 S C 0.189 174.241 174.600 -0.914 0.000 1.099 151 S CA -0.858 57.140 58.200 -0.337 0.000 0.913 151 S CB 2.310 65.402 63.200 -0.180 0.000 1.085 151 S HN 0.154 nan 8.310 nan 0.000 0.480 152 R N 0.807 120.436 120.500 -1.452 0.000 2.105 152 R HA -0.154 4.187 4.340 0.001 0.000 0.239 152 R C 1.925 177.898 176.300 -0.546 0.000 1.135 152 R CA 1.971 57.323 56.100 -1.248 0.000 0.967 152 R CB -0.438 29.401 30.300 -0.768 0.000 0.861 152 R HN 0.858 nan 8.270 nan 0.000 0.442 153 Q N 0.050 119.626 119.800 -0.374 0.000 2.181 153 Q HA -0.203 4.137 4.340 0.001 0.000 0.205 153 Q C 1.656 177.557 176.000 -0.165 0.000 0.980 153 Q CA 1.707 57.384 55.803 -0.210 0.000 0.862 153 Q CB -0.073 28.579 28.738 -0.143 0.000 0.905 153 Q HN 0.530 nan 8.270 nan 0.000 0.429 154 E N -0.033 120.065 120.200 -0.170 0.000 2.333 154 E HA -0.158 4.193 4.350 0.001 0.000 0.198 154 E C 1.820 178.360 176.600 -0.101 0.000 1.007 154 E CA 0.701 57.069 56.400 -0.052 0.000 0.845 154 E CB -0.103 29.615 29.700 0.031 0.000 0.766 154 E HN 0.395 nan 8.360 nan 0.000 0.507 155 c N 1.433 119.828 118.600 -0.341 0.000 2.432 155 c HA -0.073 4.497 4.570 0.001 0.000 0.282 155 c C 1.889 175.854 174.090 -0.208 0.000 1.388 155 c CA 0.068 56.030 56.329 -0.612 0.000 1.777 155 c CB -0.674 41.540 42.510 -0.494 0.000 1.882 155 c HN 0.425 nan 8.230 nan 0.000 0.520 156 D N 1.351 121.695 120.400 -0.094 0.000 2.265 156 D HA -0.102 4.539 4.640 0.001 0.000 0.208 156 D C 2.122 178.449 176.300 0.044 0.000 0.977 156 D CA 1.847 55.830 54.000 -0.028 0.000 0.871 156 D CB -0.288 40.490 40.800 -0.036 0.000 0.925 156 D HN 0.665 nan 8.370 nan 0.000 0.485 157 S N -0.668 115.114 115.700 0.137 0.000 2.575 157 S HA 0.032 4.502 4.470 0.001 0.000 0.215 157 S C 0.614 175.320 174.600 0.176 0.000 0.966 157 S CA -0.533 57.749 58.200 0.137 0.000 0.911 157 S CB -0.184 63.094 63.200 0.129 0.000 0.780 157 S HN -0.125 nan 8.310 nan 0.000 0.514 158 F N 4.158 124.052 119.950 -0.093 0.000 2.459 158 F HA 0.392 4.919 4.527 0.001 0.000 0.346 158 F C -1.878 173.787 175.800 -0.225 0.000 1.128 158 F CA -2.625 55.281 58.000 -0.157 0.000 1.268 158 F CB -0.033 38.875 39.000 -0.153 0.000 1.161 158 F HN 0.039 nan 8.300 nan 0.000 0.583 159 P HA -0.029 nan 4.420 nan 0.000 0.268 159 P C 0.374 177.532 177.300 -0.237 0.000 1.204 159 P CA 0.037 62.973 63.100 -0.274 0.000 0.768 159 P CB 0.906 32.337 31.700 -0.448 0.000 0.842 160 E N 5.219 125.303 120.200 -0.193 0.000 2.136 160 E HA -0.216 4.134 4.350 0.001 0.000 0.208 160 E C -0.901 175.527 176.600 -0.288 0.000 1.035 160 E CA 2.635 58.921 56.400 -0.190 0.000 0.838 160 E CB -1.935 27.674 29.700 -0.150 0.000 0.748 160 E HN 0.410 nan 8.360 nan 0.000 0.459 161 P HA -0.129 nan 4.420 nan 0.000 0.219 161 P C 0.823 177.799 177.300 -0.540 0.000 1.146 161 P CA 1.213 63.940 63.100 -0.620 0.000 0.808 161 P CB 0.012 30.982 31.700 -1.216 0.000 0.779 162 L N -1.849 119.084 121.223 -0.484 0.000 2.585 162 L HA 0.125 4.465 4.340 0.001 0.000 0.226 162 L C 2.058 178.821 176.870 -0.178 0.000 1.113 162 L CA 0.287 54.918 54.840 -0.349 0.000 0.876 162 L CB -0.281 41.602 42.059 -0.293 0.000 1.072 162 L HN -0.093 nan 8.230 nan 0.000 0.468 163 K N 0.799 121.107 120.400 -0.152 0.000 2.026 163 K HA -0.130 4.190 4.320 0.001 0.000 0.208 163 K C -0.456 176.079 176.600 -0.108 0.000 1.048 163 K CA 1.359 57.566 56.287 -0.134 0.000 0.929 163 K CB -0.945 31.490 32.500 -0.109 0.000 0.713 163 K HN 0.193 nan 8.250 nan 0.000 0.439 164 P HA -0.179 nan 4.420 nan 0.000 0.215 164 P C 1.275 178.604 177.300 0.049 0.000 1.157 164 P CA 1.783 64.874 63.100 -0.016 0.000 0.874 164 P CB -0.214 31.459 31.700 -0.044 0.000 0.790 165 G N -1.207 107.576 108.800 -0.028 0.000 2.422 165 G HA2 -0.295 3.666 3.960 0.001 0.000 0.218 165 G HA3 -0.295 3.666 3.960 0.001 0.000 0.218 165 G C 1.820 176.778 174.900 0.097 0.000 1.140 165 G CA 0.829 45.932 45.100 0.006 0.000 0.775 165 G HN 0.332 nan 8.290 nan 0.000 0.545 166 c N 0.312 118.899 118.600 -0.022 0.000 2.432 166 c HA -0.021 4.550 4.570 0.001 0.000 0.277 166 c C 2.907 177.082 174.090 0.142 0.000 1.249 166 c CA 1.592 57.894 56.329 -0.046 0.000 1.725 166 c CB -0.875 41.371 42.510 -0.440 0.000 2.028 166 c HN 0.573 nan 8.230 nan 0.000 0.477 167 Q N -1.337 118.535 119.800 0.120 0.000 2.167 167 Q HA -0.201 4.140 4.340 0.001 0.000 0.202 167 Q C 1.896 178.080 176.000 0.307 0.000 0.970 167 Q CA 1.762 57.690 55.803 0.210 0.000 0.855 167 Q CB -0.383 28.411 28.738 0.093 0.000 0.911 167 Q HN 0.923 nan 8.270 nan 0.000 0.438 168 W N 2.180 123.549 121.300 0.115 0.000 2.342 168 W HA -0.215 4.445 4.660 0.001 0.000 0.297 168 W C 2.134 178.765 176.519 0.186 0.000 1.213 168 W CA 1.495 58.928 57.345 0.147 0.000 1.251 168 W CB -0.003 29.508 29.460 0.086 0.000 1.136 168 W HN -0.036 nan 8.180 nan 0.000 0.526 169 R N -0.626 120.025 120.500 0.252 0.000 2.120 169 R HA -0.178 4.162 4.340 0.001 0.000 0.234 169 R C 1.733 177.839 176.300 -0.322 0.000 1.123 169 R CA 1.831 57.892 56.100 -0.065 0.000 0.975 169 R CB -0.691 29.567 30.300 -0.070 0.000 0.866 169 R HN 0.301 nan 8.270 nan 0.000 0.446 170 F N -0.027 119.924 119.950 0.003 0.000 2.505 170 F HA 0.097 4.625 4.527 0.001 0.000 0.289 170 F C 1.804 177.561 175.800 -0.072 0.000 1.101 170 F CA 0.195 58.173 58.000 -0.036 0.000 1.446 170 F CB 0.079 39.063 39.000 -0.027 0.000 1.123 170 F HN -0.038 nan 8.300 nan 0.000 0.564 171 D N -0.617 119.843 120.400 0.100 0.000 2.196 171 D HA -0.168 4.473 4.640 0.001 0.000 0.228 171 D C 1.852 178.128 176.300 -0.040 0.000 1.028 171 D CA 0.868 54.896 54.000 0.047 0.000 0.924 171 D CB -1.120 39.742 40.800 0.104 0.000 1.025 171 D HN 0.230 nan 8.370 nan 0.000 0.438 172 W N 0.400 121.517 121.300 -0.306 0.000 2.358 172 W HA -0.161 4.499 4.660 0.001 0.000 0.303 172 W C 1.946 178.226 176.519 -0.400 0.000 1.208 172 W CA 0.939 58.074 57.345 -0.351 0.000 1.274 172 W CB -0.260 28.945 29.460 -0.425 0.000 1.138 172 W HN -0.099 nan 8.180 nan 0.000 0.515 173 F N 1.333 120.919 119.950 -0.606 0.000 2.780 173 F HA 0.020 4.547 4.527 0.001 0.000 0.299 173 F C 1.237 176.742 175.800 -0.492 0.000 1.146 173 F CA 1.080 58.697 58.000 -0.637 0.000 1.428 173 F CB -0.484 37.999 39.000 -0.862 0.000 1.115 173 F HN -0.082 nan 8.300 nan 0.000 0.583 174 Q N 1.025 120.635 119.800 -0.317 0.000 2.435 174 Q HA -0.348 3.992 4.340 0.001 0.000 0.286 174 Q C 0.323 176.139 176.000 -0.306 0.000 1.229 174 Q CA 1.052 56.689 55.803 -0.277 0.000 0.884 174 Q CB -2.650 25.895 28.738 -0.321 0.000 1.245 174 Q HN 0.678 nan 8.270 nan 0.000 0.488 175 N N -2.043 116.448 118.700 -0.349 0.000 2.721 175 N HA -0.226 4.514 4.740 0.001 0.000 0.249 175 N C -0.293 174.989 175.510 -0.381 0.000 1.072 175 N CA 1.111 53.928 53.050 -0.389 0.000 0.710 175 N CB -0.741 37.602 38.487 -0.239 0.000 0.993 175 N HN 0.630 nan 8.380 nan 0.000 0.547 176 A N 0.226 122.627 122.820 -0.699 0.000 2.540 176 A HA 0.225 4.545 4.320 0.001 0.000 0.239 176 A C 0.235 177.565 177.584 -0.424 0.000 1.061 176 A CA 0.407 51.991 52.037 -0.755 0.000 0.758 176 A CB 0.242 18.394 19.000 -1.412 0.000 0.991 176 A HN 0.439 nan 8.150 nan 0.000 0.502 177 D N 2.116 122.381 120.400 -0.225 0.000 2.412 177 D HA 0.238 4.879 4.640 0.001 0.000 0.224 177 D C -0.237 176.059 176.300 -0.007 0.000 1.093 177 D CA 0.031 53.996 54.000 -0.060 0.000 0.850 177 D CB -0.058 40.722 40.800 -0.032 0.000 1.046 177 D HN 0.468 nan 8.370 nan 0.000 0.507 178 N N 2.807 121.562 118.700 0.092 0.000 2.714 178 N HA -0.128 4.613 4.740 0.001 0.000 0.252 178 N C -2.268 173.326 175.510 0.141 0.000 1.014 178 N CA 0.409 53.552 53.050 0.153 0.000 0.735 178 N CB -1.154 37.404 38.487 0.119 0.000 0.924 178 N HN 0.492 nan 8.380 nan 0.000 0.540 179 P HA 0.069 nan 4.420 nan 0.000 0.271 179 P C 0.336 177.853 177.300 0.362 0.000 1.218 179 P CA -0.044 63.144 63.100 0.146 0.000 0.780 179 P CB 0.783 32.459 31.700 -0.040 0.000 0.901 180 S N 2.324 118.172 115.700 0.246 0.000 2.655 180 S HA 0.754 5.225 4.470 0.001 0.000 0.265 180 S C -0.126 174.657 174.600 0.304 0.000 1.240 180 S CA -0.324 57.959 58.200 0.137 0.000 0.986 180 S CB 0.092 63.295 63.200 0.005 0.000 0.985 180 S HN 0.554 nan 8.310 nan 0.000 0.562 181 F N -2.757 117.253 119.950 0.099 0.000 2.741 181 F HA 0.671 5.198 4.527 0.001 0.000 0.311 181 F C -0.789 175.021 175.800 0.016 0.000 1.149 181 F CA -0.867 57.138 58.000 0.009 0.000 0.930 181 F CB 0.929 39.824 39.000 -0.175 0.000 1.312 181 F HN 0.771 nan 8.300 nan 0.000 0.450 182 T N 0.287 114.987 114.554 0.244 0.000 2.859 182 T HA 0.832 5.183 4.350 0.001 0.000 0.281 182 T C -0.988 173.914 174.700 0.337 0.000 1.005 182 T CA -0.487 61.725 62.100 0.187 0.000 1.025 182 T CB 1.748 70.656 68.868 0.067 0.000 0.977 182 T HN 1.212 nan 8.240 nan 0.000 0.458 183 F N -0.744 119.254 119.950 0.081 0.000 2.643 183 F HA 0.923 5.451 4.527 0.001 0.000 0.314 183 F C -0.948 174.910 175.800 0.096 0.000 1.096 183 F CA -1.379 56.651 58.000 0.051 0.000 0.953 183 F CB 1.777 40.758 39.000 -0.031 0.000 1.345 183 F HN 0.824 nan 8.300 nan 0.000 0.468 184 E N 1.172 121.493 120.200 0.202 0.000 2.335 184 E HA 0.317 4.668 4.350 0.001 0.000 0.280 184 E C -1.635 175.154 176.600 0.314 0.000 0.918 184 E CA -0.841 55.635 56.400 0.126 0.000 0.765 184 E CB 1.940 31.669 29.700 0.050 0.000 1.218 184 E HN 0.879 nan 8.360 nan 0.000 0.425 185 R N 2.964 123.647 120.500 0.305 0.000 2.491 185 R HA 0.408 4.748 4.340 0.001 0.000 0.283 185 R C -0.464 175.829 176.300 -0.012 0.000 1.072 185 R CA -0.077 56.016 56.100 -0.011 0.000 1.048 185 R CB 0.439 30.615 30.300 -0.207 0.000 0.983 185 R HN 0.403 nan 8.270 nan 0.000 0.450 186 V N 0.917 120.754 119.914 -0.127 0.000 3.102 186 V HA 0.377 4.498 4.120 0.001 0.000 0.312 186 V C -0.637 175.399 176.094 -0.097 0.000 1.135 186 V CA -1.249 61.030 62.300 -0.034 0.000 1.022 186 V CB 1.654 33.462 31.823 -0.026 0.000 1.056 186 V HN 0.855 nan 8.190 nan 0.000 0.436 187 Q N 0.539 120.333 119.800 -0.011 0.000 2.330 187 Q HA 0.238 4.578 4.340 0.001 0.000 0.279 187 Q C -0.429 175.514 176.000 -0.094 0.000 1.024 187 Q CA -0.217 55.570 55.803 -0.027 0.000 0.900 187 Q CB 0.716 29.470 28.738 0.027 0.000 1.221 187 Q HN 0.954 nan 8.270 nan 0.000 0.396 188 c N 6.816 125.346 118.600 -0.116 0.000 2.648 188 c HA 0.261 4.831 4.570 0.001 0.000 0.419 188 c C -1.872 172.149 174.090 -0.114 0.000 1.352 188 c CA -1.086 55.155 56.329 -0.146 0.000 1.816 188 c CB -0.594 41.841 42.510 -0.126 0.000 2.598 188 c HN 0.744 nan 8.230 nan 0.000 0.598 189 P HA 0.138 nan 4.420 nan 0.000 0.274 189 P C 0.569 177.861 177.300 -0.013 0.000 1.231 189 P CA 0.021 63.062 63.100 -0.100 0.000 0.790 189 P CB 0.581 32.128 31.700 -0.255 0.000 0.951 190 E N 1.619 121.854 120.200 0.058 0.000 2.118 190 E HA -0.240 4.110 4.350 0.001 0.000 0.195 190 E C 1.234 177.915 176.600 0.136 0.000 0.992 190 E CA 1.724 58.174 56.400 0.084 0.000 0.804 190 E CB -0.387 29.365 29.700 0.087 0.000 0.741 190 E HN 0.356 nan 8.360 nan 0.000 0.458 191 E N -0.069 120.260 120.200 0.216 0.000 2.118 191 E HA -0.156 4.195 4.350 0.001 0.000 0.195 191 E C 2.022 178.834 176.600 0.353 0.000 0.992 191 E CA 1.231 57.834 56.400 0.339 0.000 0.804 191 E CB -0.219 29.860 29.700 0.632 0.000 0.741 191 E HN 0.347 nan 8.360 nan 0.000 0.458 192 L N -0.177 121.180 121.223 0.224 0.000 2.068 192 L HA -0.073 4.268 4.340 0.001 0.000 0.204 192 L C 2.380 179.376 176.870 0.209 0.000 1.076 192 L CA 0.876 55.837 54.840 0.202 0.000 0.753 192 L CB -0.622 41.372 42.059 -0.108 0.000 0.910 192 L HN 0.139 nan 8.230 nan 0.000 0.439 193 V N -2.425 117.550 119.914 0.102 0.000 2.594 193 V HA -0.126 3.994 4.120 0.001 0.000 0.253 193 V C 2.485 178.645 176.094 0.110 0.000 1.069 193 V CA 1.483 63.829 62.300 0.077 0.000 1.082 193 V CB -1.259 30.579 31.823 0.024 0.000 0.680 193 V HN 0.319 nan 8.190 nan 0.000 0.469 194 A N 0.341 123.241 122.820 0.135 0.000 2.014 194 A HA -0.015 4.306 4.320 0.001 0.000 0.218 194 A C 2.441 180.130 177.584 0.175 0.000 1.163 194 A CA 1.369 53.492 52.037 0.143 0.000 0.652 194 A CB -0.437 18.636 19.000 0.122 0.000 0.808 194 A HN 0.537 nan 8.150 nan 0.000 0.449 195 R N -0.641 119.976 120.500 0.195 0.000 2.093 195 R HA -0.063 4.278 4.340 0.001 0.000 0.224 195 R C 2.292 178.708 176.300 0.194 0.000 1.101 195 R CA 1.786 58.003 56.100 0.194 0.000 0.979 195 R CB -0.336 30.124 30.300 0.267 0.000 0.877 195 R HN 0.706 nan 8.270 nan 0.000 0.441 196 T N -3.875 110.724 114.554 0.074 0.000 3.051 196 T HA 0.161 4.511 4.350 0.001 0.000 0.255 196 T C 1.522 176.334 174.700 0.187 0.000 1.085 196 T CA 0.613 62.715 62.100 0.003 0.000 1.109 196 T CB 0.612 69.380 68.868 -0.168 0.000 0.921 196 T HN 0.368 nan 8.240 nan 0.000 0.488 197 G N 0.487 109.393 108.800 0.176 0.000 2.162 197 G HA2 -0.273 3.687 3.960 0.001 0.000 0.260 197 G HA3 -0.273 3.687 3.960 0.001 0.000 0.260 197 G C 0.262 175.117 174.900 -0.075 0.000 0.976 197 G CA 0.025 45.185 45.100 0.101 0.000 0.655 197 G HN 0.881 nan 8.290 nan 0.000 0.533 198 c N 1.302 119.856 118.600 -0.076 0.000 2.251 198 c HA 0.814 5.385 4.570 0.001 0.000 0.323 198 c C 0.532 174.560 174.090 -0.105 0.000 1.241 198 c CA -0.862 55.389 56.329 -0.130 0.000 1.601 198 c CB 0.181 42.611 42.510 -0.133 0.000 2.251 198 c HN 0.542 nan 8.230 nan 0.000 0.488 199 R N 5.429 125.841 120.500 -0.146 0.000 2.513 199 R HA 0.498 4.839 4.340 0.001 0.000 0.301 199 R C -0.455 175.708 176.300 -0.229 0.000 0.968 199 R CA -0.504 55.508 56.100 -0.146 0.000 0.872 199 R CB 0.808 31.043 30.300 -0.110 0.000 1.177 199 R HN 0.821 nan 8.270 nan 0.000 0.444 200 R N 2.693 123.086 120.500 -0.179 0.000 2.491 200 R HA 0.072 4.412 4.340 0.001 0.000 0.283 200 R C 0.798 177.003 176.300 -0.157 0.000 1.072 200 R CA -0.380 55.612 56.100 -0.181 0.000 1.048 200 R CB 0.522 30.751 30.300 -0.118 0.000 0.983 200 R HN 0.651 nan 8.270 nan 0.000 0.450 201 H N 1.664 120.725 119.070 -0.015 0.000 2.456 201 H HA -0.118 4.439 4.556 0.001 0.000 0.296 201 H C 0.992 176.339 175.328 0.030 0.000 1.079 201 H CA 1.511 57.560 56.048 0.002 0.000 1.322 201 H CB 0.194 29.955 29.762 -0.003 0.000 1.388 201 H HN 0.651 nan 8.280 nan 0.000 0.538 202 D N -0.146 120.346 120.400 0.152 0.000 2.328 202 D HA -0.070 4.570 4.640 0.001 0.000 0.221 202 D C 1.217 177.661 176.300 0.238 0.000 1.072 202 D CA 0.011 54.124 54.000 0.189 0.000 0.850 202 D CB -0.244 40.693 40.800 0.228 0.000 0.922 202 D HN 0.056 nan 8.370 nan 0.000 0.516 203 D N 0.758 121.230 120.400 0.119 0.000 2.221 203 D HA -0.079 4.561 4.640 0.001 0.000 0.204 203 D C 2.220 178.627 176.300 0.178 0.000 0.982 203 D CA 1.594 55.654 54.000 0.099 0.000 0.857 203 D CB -0.378 40.417 40.800 -0.007 0.000 0.934 203 D HN 0.379 nan 8.370 nan 0.000 0.475 204 G N -0.650 108.232 108.800 0.136 0.000 2.559 204 G HA2 -0.073 3.888 3.960 0.001 0.000 0.216 204 G HA3 -0.073 3.888 3.960 0.001 0.000 0.216 204 G C 1.355 176.308 174.900 0.088 0.000 1.126 204 G CA 0.594 45.752 45.100 0.097 0.000 0.778 204 G HN 0.354 nan 8.290 nan 0.000 0.543 205 G N -0.581 108.295 108.800 0.127 0.000 3.314 205 G HA2 0.429 4.389 3.960 0.001 0.000 0.238 205 G HA3 0.429 4.389 3.960 0.001 0.000 0.238 205 G C -0.329 174.339 174.900 -0.387 0.000 1.184 205 G CA -0.416 44.619 45.100 -0.108 0.000 0.806 205 G HN 0.206 nan 8.290 nan 0.000 0.536 206 F N -0.842 119.098 119.950 -0.017 0.000 2.631 206 F HA 0.730 5.257 4.527 0.001 0.000 0.328 206 F C 0.643 176.429 175.800 -0.025 0.000 1.067 206 F CA -1.301 56.685 58.000 -0.022 0.000 0.969 206 F CB 1.296 40.273 39.000 -0.039 0.000 1.332 206 F HN 0.057 nan 8.300 nan 0.000 0.490 207 A N 0.000 122.920 122.820 0.166 0.000 2.254 207 A HA 0.000 4.320 4.320 0.001 0.000 0.244 207 A CA 0.000 52.088 52.037 0.085 0.000 0.836 207 A CB 0.000 19.040 19.000 0.067 0.000 0.831 207 A HN 0.000 nan 8.150 nan 0.000 0.486