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 3k1q_1_E DATA FIRST_RESID 1 DATA SEQUENCE MAQRQFFGLT YNFYGQPAPL FDLNDLQELA GCYARPWTSR FSHLAISTGS DATA SEQUENCE LPVWSARYPS VASRNIVVNT LLGAHLNPFA GGQITSHQGI TWRDPVLSSL DATA SEQUENCE APVPAIQPPP VWAVAENVLL DSNNYPTYVL NLSSMWPINQ DVHIMTMWAL DATA SEQUENCE SDQGPIYHLE VPVDPMPAAT TAALMAYTGV PIAHLAQTAY RFAGQLPQSP DATA SEQUENCE DSTMVSTIRW LSAIWFGSLT GRLNRSRTCN GFYFEFAKPA LNPDQAVLKW DATA SEQUENCE NDGARAAPPA AAQSSYIRCI SPHWQHQIVE VAGALMSQSV TAVTGLPALI DATA SEQUENCE DEATLPAWSQ GVANLTGNGQ GVVPCLDYNP VPMAAARHLQ WRQDGLITAA DATA SEQUENCE QEAQLNNDYT AYALTIERHL TAMLVANPIA AGRMPIQPFN AADFGQAGQT DATA SEQUENCE AAAVALAQAM FV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.270 176.300 -0.050 0.000 1.140 1 M CA 0.000 55.111 55.300 -0.315 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 A N 1.962 124.731 122.820 -0.084 0.000 2.168 2 A HA 0.112 4.432 4.320 0.000 0.000 0.215 2 A C 0.567 178.204 177.584 0.088 0.000 1.152 2 A CA 1.022 53.060 52.037 0.001 0.000 0.716 2 A CB -0.181 18.786 19.000 -0.056 0.000 0.794 2 A HN 0.713 nan 8.150 nan 0.000 0.465 3 Q N -0.181 119.713 119.800 0.157 0.000 2.325 3 Q HA 0.308 4.648 4.340 0.000 0.000 0.270 3 Q C -0.299 175.783 176.000 0.137 0.000 1.020 3 Q CA -0.951 54.934 55.803 0.135 0.000 0.785 3 Q CB 0.808 29.604 28.738 0.096 0.000 1.259 3 Q HN 0.185 nan 8.270 nan 0.000 0.452 4 R N 2.183 122.647 120.500 -0.059 0.000 2.476 4 R HA -0.173 4.167 4.340 0.000 0.000 0.219 4 R C -0.181 175.787 176.300 -0.554 0.000 1.365 4 R CA 0.636 56.470 56.100 -0.444 0.000 1.324 4 R CB -1.105 29.086 30.300 -0.182 0.000 0.781 4 R HN 0.583 nan 8.270 nan 0.000 0.497 5 Q N -0.369 119.209 119.800 -0.371 0.000 2.834 5 Q HA 0.226 4.566 4.340 0.000 0.000 0.271 5 Q C -0.996 175.182 176.000 0.298 0.000 1.196 5 Q CA -0.242 55.635 55.803 0.122 0.000 1.063 5 Q CB -0.120 28.745 28.738 0.212 0.000 1.265 5 Q HN 0.160 nan 8.270 nan 0.000 0.526 6 F N 1.874 121.902 119.950 0.130 0.000 2.318 6 F HA 0.491 5.018 4.527 0.000 0.000 0.356 6 F C -0.870 174.709 175.800 -0.368 0.000 1.109 6 F CA -1.025 56.926 58.000 -0.083 0.000 1.234 6 F CB 0.306 39.131 39.000 -0.291 0.000 1.545 6 F HN 0.229 nan 8.300 nan 0.000 0.534 7 F N 1.018 121.113 119.950 0.241 0.000 2.536 7 F HA 0.670 5.197 4.527 0.000 0.000 0.322 7 F C 0.252 176.172 175.800 0.200 0.000 1.144 7 F CA -1.180 56.905 58.000 0.141 0.000 0.924 7 F CB 2.392 41.416 39.000 0.039 0.000 1.181 7 F HN 0.375 nan 8.300 nan 0.000 0.438 8 G N 3.923 112.873 108.800 0.250 0.000 2.845 8 G HA2 0.473 4.433 3.960 0.000 0.000 0.282 8 G HA3 0.473 4.433 3.960 0.000 0.000 0.282 8 G C -1.902 173.087 174.900 0.148 0.000 1.546 8 G CA -0.615 44.591 45.100 0.177 0.000 1.089 8 G HN 0.554 nan 8.290 nan 0.000 0.558 9 L N 3.711 125.027 121.223 0.154 0.000 2.418 9 L HA 0.495 4.835 4.340 0.000 0.000 0.274 9 L C 1.179 178.160 176.870 0.185 0.000 1.135 9 L CA -0.274 54.660 54.840 0.157 0.000 0.870 9 L CB 0.369 42.520 42.059 0.153 0.000 1.154 9 L HN 0.552 nan 8.230 nan 0.000 0.462 10 T N 2.360 117.029 114.554 0.191 0.000 2.932 10 T HA 0.069 4.419 4.350 0.000 0.000 0.312 10 T C -0.038 174.874 174.700 0.353 0.000 1.071 10 T CA -0.158 62.093 62.100 0.251 0.000 1.128 10 T CB 0.048 69.052 68.868 0.226 0.000 0.984 10 T HN 0.544 nan 8.240 nan 0.000 0.549 11 Y N 4.913 125.364 120.300 0.252 0.000 2.480 11 Y HA 0.128 4.678 4.550 0.000 0.000 0.341 11 Y C 1.325 177.415 175.900 0.316 0.000 1.031 11 Y CA -1.312 56.967 58.100 0.299 0.000 1.295 11 Y CB 0.423 39.087 38.460 0.340 0.000 1.162 11 Y HN 0.860 nan 8.280 nan 0.000 0.523 12 N N 4.441 123.184 118.700 0.072 0.000 2.381 12 N HA -0.063 4.677 4.740 0.000 0.000 0.241 12 N C -1.185 174.164 175.510 -0.269 0.000 1.279 12 N CA -0.101 52.826 53.050 -0.206 0.000 0.896 12 N CB 0.456 38.653 38.487 -0.484 0.000 1.118 12 N HN 0.296 nan 8.380 nan 0.000 0.438 13 F N 0.862 120.569 119.950 -0.404 0.000 2.445 13 F HA 0.160 4.687 4.527 0.000 0.000 0.359 13 F C 0.072 175.556 175.800 -0.528 0.000 1.101 13 F CA -0.986 56.846 58.000 -0.281 0.000 1.177 13 F CB -0.706 38.200 39.000 -0.156 0.000 1.110 13 F HN 0.330 nan 8.300 nan 0.000 0.522 14 Y N 1.930 122.141 120.300 -0.149 0.000 2.667 14 Y HA 0.390 4.940 4.550 0.000 0.000 0.340 14 Y C 1.377 177.195 175.900 -0.137 0.000 1.303 14 Y CA 0.158 58.119 58.100 -0.232 0.000 1.769 14 Y CB 0.271 38.613 38.460 -0.196 0.000 1.804 14 Y HN 0.904 nan 8.280 nan 0.000 0.451 15 G N 0.270 108.981 108.800 -0.150 0.000 2.412 15 G HA2 -0.290 3.670 3.960 0.000 0.000 0.252 15 G HA3 -0.290 3.670 3.960 0.000 0.000 0.252 15 G C 0.489 175.386 174.900 -0.004 0.000 1.038 15 G CA -0.120 44.939 45.100 -0.069 0.000 0.628 15 G HN 0.384 nan 8.290 nan 0.000 0.531 16 Q N 0.985 120.798 119.800 0.022 0.000 2.352 16 Q HA 0.291 4.631 4.340 0.000 0.000 0.260 16 Q C -1.478 174.563 176.000 0.068 0.000 0.976 16 Q CA -0.961 54.850 55.803 0.013 0.000 0.881 16 Q CB 1.125 29.841 28.738 -0.037 0.000 1.235 16 Q HN 0.367 nan 8.270 nan 0.000 0.419 17 P HA 0.084 nan 4.420 nan 0.000 0.263 17 P C -0.841 176.463 177.300 0.007 0.000 1.386 17 P CA 0.442 63.590 63.100 0.081 0.000 0.797 17 P CB 0.264 31.988 31.700 0.039 0.000 1.381 18 A N -0.437 122.186 122.820 -0.328 0.000 2.608 18 A HA 0.647 4.967 4.320 0.000 0.000 0.292 18 A C -3.248 173.628 177.584 -1.181 0.000 1.066 18 A CA -1.613 50.033 52.037 -0.652 0.000 0.676 18 A CB 0.728 19.520 19.000 -0.347 0.000 1.277 18 A HN -0.217 nan 8.150 nan 0.000 0.413 19 P HA 0.377 nan 4.420 nan 0.000 0.271 19 P C -0.562 176.721 177.300 -0.029 0.000 1.216 19 P CA -0.108 62.827 63.100 -0.274 0.000 0.776 19 P CB 0.373 32.177 31.700 0.174 0.000 0.881 20 L N 4.571 125.832 121.223 0.063 0.000 2.376 20 L HA 0.218 4.558 4.340 0.000 0.000 0.250 20 L C 0.074 177.011 176.870 0.112 0.000 1.335 20 L CA 0.509 55.366 54.840 0.028 0.000 1.214 20 L CB -1.768 40.344 42.059 0.088 0.000 1.395 20 L HN 0.300 nan 8.230 nan 0.000 0.424 21 F N -2.059 117.880 119.950 -0.018 0.000 2.631 21 F HA 0.769 5.296 4.527 0.000 0.000 0.328 21 F C -0.608 175.168 175.800 -0.040 0.000 1.067 21 F CA -1.221 56.773 58.000 -0.011 0.000 0.969 21 F CB 1.426 40.427 39.000 0.002 0.000 1.332 21 F HN -0.041 nan 8.300 nan 0.000 0.490 22 D N 2.305 122.744 120.400 0.066 0.000 2.788 22 D HA 0.207 4.847 4.640 0.000 0.000 0.247 22 D C 0.355 176.767 176.300 0.187 0.000 1.236 22 D CA -0.358 53.641 54.000 -0.003 0.000 0.898 22 D CB 2.658 43.421 40.800 -0.061 0.000 1.401 22 D HN 0.853 nan 8.370 nan 0.000 0.549 23 L N 4.394 125.752 121.223 0.226 0.000 2.012 23 L HA -0.227 4.113 4.340 0.000 0.000 0.210 23 L C 1.726 178.636 176.870 0.067 0.000 1.073 23 L CA 1.681 56.623 54.840 0.170 0.000 0.748 23 L CB -0.135 42.012 42.059 0.148 0.000 0.891 23 L HN 0.449 nan 8.230 nan 0.000 0.431 24 N N -0.232 118.493 118.700 0.041 0.000 2.061 24 N HA -0.247 4.493 4.740 0.000 0.000 0.193 24 N C 1.209 176.741 175.510 0.037 0.000 1.030 24 N CA 2.045 55.108 53.050 0.021 0.000 0.856 24 N CB -0.237 38.252 38.487 0.002 0.000 1.023 24 N HN 0.476 nan 8.380 nan 0.000 0.424 25 D N -0.017 120.415 120.400 0.052 0.000 2.183 25 D HA -0.016 4.624 4.640 0.000 0.000 0.203 25 D C 1.644 178.034 176.300 0.150 0.000 0.969 25 D CA 0.582 54.635 54.000 0.088 0.000 0.842 25 D CB 0.007 40.837 40.800 0.050 0.000 0.957 25 D HN 0.214 nan 8.370 nan 0.000 0.484 26 L N 0.400 121.702 121.223 0.132 0.000 2.109 26 L HA -0.113 4.227 4.340 0.000 0.000 0.207 26 L C 2.288 179.204 176.870 0.077 0.000 1.086 26 L CA 0.951 55.868 54.840 0.128 0.000 0.760 26 L CB -0.355 41.754 42.059 0.084 0.000 0.910 26 L HN 0.051 nan 8.230 nan 0.000 0.437 27 Q N 0.237 120.060 119.800 0.038 0.000 2.020 27 Q HA -0.227 4.113 4.340 0.000 0.000 0.202 27 Q C 2.062 178.075 176.000 0.021 0.000 0.982 27 Q CA 1.621 57.431 55.803 0.012 0.000 0.838 27 Q CB -0.164 28.569 28.738 -0.008 0.000 0.899 27 Q HN 0.498 nan 8.270 nan 0.000 0.423 28 E N 0.687 120.908 120.200 0.034 0.000 2.130 28 E HA -0.218 4.133 4.350 0.000 0.000 0.196 28 E C 1.846 178.460 176.600 0.023 0.000 0.998 28 E CA 0.909 57.327 56.400 0.029 0.000 0.806 28 E CB -0.159 29.570 29.700 0.048 0.000 0.738 28 E HN 0.161 nan 8.360 nan 0.000 0.459 29 L N 0.281 121.548 121.223 0.072 0.000 2.456 29 L HA -0.009 4.331 4.340 0.000 0.000 0.224 29 L C 1.526 178.368 176.870 -0.048 0.000 1.148 29 L CA 0.795 55.680 54.840 0.074 0.000 0.825 29 L CB -0.039 42.149 42.059 0.215 0.000 0.937 29 L HN -0.031 nan 8.230 nan 0.000 0.450 30 A N -1.023 121.775 122.820 -0.036 0.000 2.503 30 A HA 0.380 4.700 4.320 0.000 0.000 0.263 30 A C 1.923 179.367 177.584 -0.234 0.000 1.360 30 A CA 0.406 52.398 52.037 -0.075 0.000 0.969 30 A CB -1.156 17.896 19.000 0.086 0.000 1.000 30 A HN 0.440 nan 8.150 nan 0.000 0.530 31 G N -0.552 108.035 108.800 -0.356 0.000 2.422 31 G HA2 -0.176 3.784 3.960 0.000 0.000 0.218 31 G HA3 -0.176 3.784 3.960 0.000 0.000 0.218 31 G C 1.237 176.009 174.900 -0.214 0.000 1.140 31 G CA 1.506 46.464 45.100 -0.236 0.000 0.775 31 G HN 1.113 nan 8.290 nan 0.000 0.545 32 C N -1.508 117.573 119.300 -0.366 0.000 2.994 32 C HA 0.782 5.242 4.460 0.000 0.000 0.284 32 C C -0.096 174.952 174.990 0.097 0.000 1.404 32 C CA -1.146 57.799 59.018 -0.122 0.000 1.775 32 C CB -1.661 26.045 27.740 -0.056 0.000 2.458 32 C HN 0.473 nan 8.230 nan 0.000 0.593 33 Y N -3.382 116.953 120.300 0.058 0.000 2.818 33 Y HA 0.801 5.351 4.550 0.000 0.000 0.341 33 Y C 0.169 176.097 175.900 0.046 0.000 1.283 33 Y CA -0.720 57.416 58.100 0.059 0.000 1.075 33 Y CB 0.530 39.040 38.460 0.083 0.000 1.370 33 Y HN 0.056 nan 8.280 nan 0.000 0.448 34 A N -0.530 122.491 122.820 0.335 0.000 2.414 34 A HA 0.308 4.628 4.320 0.000 0.000 0.165 34 A C 0.480 178.146 177.584 0.136 0.000 1.718 34 A CA -0.295 51.876 52.037 0.224 0.000 1.268 34 A CB 0.127 19.214 19.000 0.144 0.000 1.547 34 A HN 0.431 nan 8.150 nan 0.000 0.462 35 R N 1.177 121.713 120.500 0.061 0.000 2.811 35 R HA 0.270 4.611 4.340 0.000 0.000 0.265 35 R C -2.079 174.179 176.300 -0.069 0.000 1.026 35 R CA -1.198 54.903 56.100 0.001 0.000 1.142 35 R CB -0.350 29.920 30.300 -0.050 0.000 1.027 35 R HN 0.186 nan 8.270 nan 0.000 0.465 36 P HA -0.138 nan 4.420 nan 0.000 0.304 36 P C -0.446 176.799 177.300 -0.091 0.000 1.332 36 P CA 0.045 63.115 63.100 -0.049 0.000 0.807 36 P CB -0.005 31.681 31.700 -0.023 0.000 1.545 37 W N 1.750 122.906 121.300 -0.240 0.000 2.659 37 W HA 0.277 4.937 4.660 0.000 0.000 0.342 37 W C -0.334 176.151 176.519 -0.058 0.000 1.287 37 W CA 0.022 57.262 57.345 -0.175 0.000 1.460 37 W CB -1.163 28.259 29.460 -0.063 0.000 1.503 37 W HN 0.204 nan 8.180 nan 0.000 0.483 38 T N 0.680 115.390 114.554 0.259 0.000 2.883 38 T HA 0.334 4.684 4.350 0.000 0.000 0.284 38 T C 1.359 176.229 174.700 0.282 0.000 1.041 38 T CA -0.007 62.140 62.100 0.079 0.000 1.007 38 T CB 1.151 70.001 68.868 -0.030 0.000 1.220 38 T HN 0.338 nan 8.240 nan 0.000 0.552 39 S N 0.944 116.750 115.700 0.177 0.000 2.389 39 S HA -0.324 4.146 4.470 0.000 0.000 0.231 39 S C 1.932 176.730 174.600 0.329 0.000 1.052 39 S CA 1.567 59.947 58.200 0.299 0.000 1.053 39 S CB -0.889 62.370 63.200 0.099 0.000 0.886 39 S HN 0.761 nan 8.310 nan 0.000 0.456 40 R N -0.201 120.455 120.500 0.260 0.000 2.103 40 R HA -0.058 4.282 4.340 0.000 0.000 0.242 40 R C 2.103 178.649 176.300 0.411 0.000 1.142 40 R CA 1.732 58.022 56.100 0.316 0.000 0.960 40 R CB -0.729 29.747 30.300 0.294 0.000 0.858 40 R HN 0.479 nan 8.270 nan 0.000 0.439 41 F N 1.436 121.493 119.950 0.178 0.000 2.102 41 F HA -0.186 4.341 4.527 0.000 0.000 0.298 41 F C 2.283 178.188 175.800 0.174 0.000 1.105 41 F CA 1.617 59.717 58.000 0.167 0.000 1.239 41 F CB -0.363 38.676 39.000 0.065 0.000 0.991 41 F HN -0.102 nan 8.300 nan 0.000 0.474 42 S N -1.459 114.459 115.700 0.364 0.000 2.382 42 S HA -0.266 4.205 4.470 0.000 0.000 0.228 42 S C 2.060 176.709 174.600 0.082 0.000 1.027 42 S CA 1.410 59.716 58.200 0.178 0.000 0.991 42 S CB -0.795 62.470 63.200 0.108 0.000 0.823 42 S HN 0.548 nan 8.310 nan 0.000 0.469 43 H N 0.707 119.852 119.070 0.125 0.000 2.555 43 H HA 0.216 4.772 4.556 0.000 0.000 0.269 43 H C 1.563 176.922 175.328 0.052 0.000 0.988 43 H CA 0.516 56.617 56.048 0.089 0.000 1.178 43 H CB 0.062 29.891 29.762 0.112 0.000 1.373 43 H HN 0.339 nan 8.280 nan 0.000 0.588 44 L N -0.600 120.521 121.223 -0.170 0.000 2.145 44 L HA 0.073 4.413 4.340 0.000 0.000 0.201 44 L C 3.006 179.728 176.870 -0.246 0.000 1.075 44 L CA 0.741 55.463 54.840 -0.197 0.000 0.773 44 L CB -0.463 41.562 42.059 -0.058 0.000 0.936 44 L HN 0.136 nan 8.230 nan 0.000 0.451 45 A N 0.830 123.474 122.820 -0.292 0.000 1.865 45 A HA -0.135 4.185 4.320 0.000 0.000 0.217 45 A C 1.287 178.742 177.584 -0.216 0.000 1.191 45 A CA 1.461 53.307 52.037 -0.318 0.000 0.623 45 A CB -0.692 18.036 19.000 -0.453 0.000 0.826 45 A HN 0.341 nan 8.150 nan 0.000 0.444 46 I N 0.267 120.738 120.570 -0.165 0.000 2.448 46 I HA 0.235 4.405 4.170 0.000 0.000 0.284 46 I C 0.439 176.469 176.117 -0.146 0.000 1.135 46 I CA 0.115 61.348 61.300 -0.111 0.000 1.207 46 I CB 0.700 38.671 38.000 -0.049 0.000 1.548 46 I HN 0.062 nan 8.210 nan 0.000 0.543 47 S N 1.453 117.023 115.700 -0.218 0.000 2.585 47 S HA 0.136 4.606 4.470 0.000 0.000 0.273 47 S C 1.605 176.137 174.600 -0.112 0.000 1.339 47 S CA -0.081 57.926 58.200 -0.321 0.000 1.028 47 S CB 0.607 63.654 63.200 -0.255 0.000 0.906 47 S HN 0.722 nan 8.310 nan 0.000 0.528 48 T N 1.128 115.681 114.554 -0.001 0.000 3.160 48 T HA 0.179 4.529 4.350 0.000 0.000 0.257 48 T C 1.333 176.061 174.700 0.048 0.000 1.147 48 T CA 0.507 62.675 62.100 0.112 0.000 1.064 48 T CB -0.064 68.951 68.868 0.246 0.000 0.949 48 T HN 0.629 nan 8.240 nan 0.000 0.526 49 G N -0.135 108.668 108.800 0.006 0.000 2.748 49 G HA2 0.441 4.401 3.960 0.000 0.000 0.204 49 G HA3 0.441 4.401 3.960 0.000 0.000 0.204 49 G C 0.188 175.079 174.900 -0.014 0.000 1.095 49 G CA 0.099 45.199 45.100 0.001 0.000 0.775 49 G HN 0.570 nan 8.290 nan 0.000 0.531 50 S N -0.837 114.840 115.700 -0.038 0.000 2.535 50 S HA 0.602 5.072 4.470 0.000 0.000 0.272 50 S C -1.919 172.644 174.600 -0.062 0.000 1.149 50 S CA -0.611 57.564 58.200 -0.042 0.000 0.888 50 S CB 1.029 64.206 63.200 -0.039 0.000 1.110 50 S HN 0.088 nan 8.310 nan 0.000 0.463 51 L N 4.095 125.288 121.223 -0.051 0.000 2.433 51 L HA 0.400 4.740 4.340 0.000 0.000 0.256 51 L C -2.438 174.396 176.870 -0.061 0.000 1.063 51 L CA -1.598 53.201 54.840 -0.068 0.000 0.922 51 L CB 1.543 43.565 42.059 -0.063 0.000 1.238 51 L HN 0.467 nan 8.230 nan 0.000 0.466 52 P HA -0.006 nan 4.420 nan 0.000 0.263 52 P C 0.058 177.334 177.300 -0.040 0.000 1.276 52 P CA -0.164 62.914 63.100 -0.037 0.000 0.986 52 P CB 0.265 31.944 31.700 -0.036 0.000 1.105 53 V N 1.772 121.683 119.914 -0.005 0.000 2.416 53 V HA 0.018 4.138 4.120 0.000 0.000 0.267 53 V C 0.116 176.328 176.094 0.196 0.000 1.007 53 V CA -1.026 61.295 62.300 0.035 0.000 1.102 53 V CB -1.406 30.460 31.823 0.071 0.000 1.035 53 V HN 0.635 nan 8.190 nan 0.000 0.473 54 W N 2.380 123.682 121.300 0.003 0.000 3.267 54 W HA -0.196 4.464 4.660 0.000 0.000 0.444 54 W C 0.582 177.095 176.519 -0.010 0.000 1.823 54 W CA 1.150 58.492 57.345 -0.005 0.000 0.498 54 W CB -0.838 28.613 29.460 -0.016 0.000 2.865 54 W HN 0.974 nan 8.180 nan 0.000 0.495 55 S N 1.994 117.786 115.700 0.153 0.000 2.554 55 S HA 0.655 5.125 4.470 0.000 0.000 0.278 55 S C 1.248 175.925 174.600 0.128 0.000 1.242 55 S CA 0.273 58.542 58.200 0.115 0.000 1.051 55 S CB 1.676 64.934 63.200 0.097 0.000 0.986 55 S HN 0.653 nan 8.310 nan 0.000 0.502 56 A N 5.197 128.072 122.820 0.092 0.000 1.915 56 A HA -0.171 4.149 4.320 0.000 0.000 0.220 56 A C 2.228 179.821 177.584 0.014 0.000 1.198 56 A CA 1.569 53.638 52.037 0.054 0.000 0.647 56 A CB -0.477 18.545 19.000 0.036 0.000 0.825 56 A HN 0.783 nan 8.150 nan 0.000 0.456 57 R N -2.728 117.775 120.500 0.004 0.000 2.282 57 R HA 0.165 4.505 4.340 0.000 0.000 0.195 57 R C -0.626 175.392 176.300 -0.470 0.000 0.909 57 R CA 0.316 56.304 56.100 -0.185 0.000 1.039 57 R CB 0.105 30.316 30.300 -0.149 0.000 1.015 57 R HN 0.611 nan 8.270 nan 0.000 0.513 58 Y N 0.134 120.430 120.300 -0.007 0.000 2.863 58 Y HA 0.309 4.859 4.550 0.000 0.000 0.348 58 Y C -1.714 174.137 175.900 -0.082 0.000 1.028 58 Y CA -2.337 55.733 58.100 -0.052 0.000 1.213 58 Y CB 1.715 40.126 38.460 -0.081 0.000 1.120 58 Y HN -0.065 nan 8.280 nan 0.000 0.598 59 P HA -0.154 nan 4.420 nan 0.000 0.216 59 P C 0.220 177.254 177.300 -0.443 0.000 1.150 59 P CA 1.547 64.649 63.100 0.004 0.000 0.843 59 P CB 0.376 32.176 31.700 0.167 0.000 0.787 60 S N -3.353 112.082 115.700 -0.441 0.000 2.745 60 S HA 0.311 4.781 4.470 0.000 0.000 0.306 60 S C 1.088 175.447 174.600 -0.400 0.000 1.137 60 S CA -0.761 57.050 58.200 -0.648 0.000 0.900 60 S CB 0.927 63.479 63.200 -1.080 0.000 1.176 60 S HN -0.200 nan 8.310 nan 0.000 0.520 61 V N 1.217 120.887 119.914 -0.406 0.000 2.332 61 V HA -0.150 3.970 4.120 0.000 0.000 0.248 61 V C 3.001 178.930 176.094 -0.274 0.000 1.055 61 V CA 2.458 64.578 62.300 -0.299 0.000 1.038 61 V CB -1.814 29.865 31.823 -0.240 0.000 0.651 61 V HN 0.982 nan 8.190 nan 0.000 0.450 62 A N 0.129 122.752 122.820 -0.328 0.000 1.933 62 A HA -0.214 4.106 4.320 0.000 0.000 0.218 62 A C 2.470 179.902 177.584 -0.253 0.000 1.175 62 A CA 2.125 53.986 52.037 -0.292 0.000 0.628 62 A CB -0.779 17.890 19.000 -0.552 0.000 0.814 62 A HN 0.541 nan 8.150 nan 0.000 0.444 63 S N 0.215 115.781 115.700 -0.223 0.000 2.380 63 S HA -0.286 4.184 4.470 0.000 0.000 0.229 63 S C 1.954 176.607 174.600 0.089 0.000 1.043 63 S CA 1.902 60.059 58.200 -0.071 0.000 1.038 63 S CB -0.408 62.789 63.200 -0.005 0.000 0.872 63 S HN 0.711 nan 8.310 nan 0.000 0.456 64 R N 1.524 122.051 120.500 0.044 0.000 2.092 64 R HA -0.001 4.339 4.340 0.000 0.000 0.231 64 R C 2.075 178.343 176.300 -0.054 0.000 1.119 64 R CA 1.562 57.650 56.100 -0.020 0.000 0.970 64 R CB -0.505 29.543 30.300 -0.420 0.000 0.864 64 R HN 0.519 nan 8.270 nan 0.000 0.440 65 N N 0.797 119.342 118.700 -0.259 0.000 2.039 65 N HA -0.124 4.616 4.740 0.000 0.000 0.193 65 N C 1.620 176.814 175.510 -0.526 0.000 1.044 65 N CA 1.151 53.867 53.050 -0.557 0.000 0.847 65 N CB -0.121 37.872 38.487 -0.824 0.000 1.030 65 N HN 0.008 nan 8.380 nan 0.000 0.422 66 I N 0.892 121.217 120.570 -0.407 0.000 2.335 66 I HA -0.182 3.988 4.170 0.000 0.000 0.251 66 I C 1.942 178.076 176.117 0.028 0.000 1.129 66 I CA 1.129 62.314 61.300 -0.192 0.000 1.402 66 I CB -1.033 36.899 38.000 -0.115 0.000 1.069 66 I HN 0.047 nan 8.210 nan 0.000 0.424 67 V N -0.035 119.931 119.914 0.086 0.000 2.407 67 V HA -0.154 3.966 4.120 0.000 0.000 0.245 67 V C 2.567 178.762 176.094 0.168 0.000 1.041 67 V CA 1.061 63.471 62.300 0.184 0.000 1.040 67 V CB -0.516 31.475 31.823 0.280 0.000 0.671 67 V HN 0.251 nan 8.190 nan 0.000 0.455 68 V N 1.294 121.270 119.914 0.103 0.000 2.317 68 V HA -0.349 3.771 4.120 0.000 0.000 0.251 68 V C 2.471 178.635 176.094 0.117 0.000 1.065 68 V CA 2.817 65.123 62.300 0.010 0.000 1.049 68 V CB -0.657 31.024 31.823 -0.237 0.000 0.651 68 V HN 0.736 nan 8.190 nan 0.000 0.450 69 N N 0.268 119.099 118.700 0.218 0.000 2.043 69 N HA -0.178 4.562 4.740 0.000 0.000 0.193 69 N C 1.908 177.573 175.510 0.257 0.000 1.037 69 N CA 2.723 55.947 53.050 0.289 0.000 0.851 69 N CB -0.580 38.143 38.487 0.394 0.000 1.027 69 N HN 0.731 nan 8.380 nan 0.000 0.422 70 T N -0.261 114.458 114.554 0.274 0.000 2.915 70 T HA -0.093 4.257 4.350 0.000 0.000 0.269 70 T C 2.133 176.978 174.700 0.242 0.000 1.071 70 T CA 0.903 63.188 62.100 0.307 0.000 1.132 70 T CB -0.462 68.612 68.868 0.345 0.000 0.878 70 T HN 0.187 nan 8.240 nan 0.000 0.479 71 L N 1.050 122.394 121.223 0.202 0.000 1.943 71 L HA 0.024 4.364 4.340 0.000 0.000 0.215 71 L C 2.205 179.202 176.870 0.211 0.000 1.074 71 L CA 1.635 56.585 54.840 0.183 0.000 0.759 71 L CB -1.038 41.115 42.059 0.156 0.000 0.888 71 L HN 0.101 nan 8.230 nan 0.000 0.433 72 L N 0.725 122.008 121.223 0.101 0.000 1.991 72 L HA -0.216 4.124 4.340 0.000 0.000 0.221 72 L C 2.677 179.592 176.870 0.076 0.000 1.079 72 L CA 2.380 57.219 54.840 -0.002 0.000 0.778 72 L CB -1.995 40.083 42.059 0.031 0.000 0.893 72 L HN 0.493 nan 8.230 nan 0.000 0.437 73 G N -1.300 107.595 108.800 0.158 0.000 2.606 73 G HA2 -0.340 3.620 3.960 0.000 0.000 0.221 73 G HA3 -0.340 3.620 3.960 0.000 0.000 0.221 73 G C 1.524 176.556 174.900 0.220 0.000 1.152 73 G CA 1.644 46.867 45.100 0.205 0.000 0.765 73 G HN 0.612 nan 8.290 nan 0.000 0.595 74 A N 0.996 123.943 122.820 0.212 0.000 1.833 74 A HA 0.072 4.392 4.320 0.000 0.000 0.215 74 A C 2.097 179.887 177.584 0.342 0.000 1.275 74 A CA 1.914 54.094 52.037 0.238 0.000 0.602 74 A CB -1.098 17.876 19.000 -0.043 0.000 0.929 74 A HN 0.750 nan 8.150 nan 0.000 0.462 75 H N -1.727 117.390 119.070 0.078 0.000 2.502 75 H HA 0.231 4.787 4.556 0.000 0.000 0.283 75 H C 1.704 177.234 175.328 0.337 0.000 1.015 75 H CA 0.969 57.083 56.048 0.110 0.000 1.298 75 H CB -0.156 29.462 29.762 -0.240 0.000 1.411 75 H HN 0.288 nan 8.280 nan 0.000 0.556 76 L N 1.588 122.878 121.223 0.112 0.000 2.072 76 L HA -0.152 4.188 4.340 0.000 0.000 0.205 76 L C 2.330 179.333 176.870 0.222 0.000 1.079 76 L CA 1.734 56.712 54.840 0.231 0.000 0.752 76 L CB -0.583 41.481 42.059 0.009 0.000 0.906 76 L HN 0.574 nan 8.230 nan 0.000 0.436 77 N N -0.370 118.424 118.700 0.157 0.000 2.132 77 N HA -0.225 4.515 4.740 0.000 0.000 0.191 77 N C -0.890 174.650 175.510 0.050 0.000 1.015 77 N CA 1.685 54.788 53.050 0.088 0.000 0.864 77 N CB -1.543 36.968 38.487 0.041 0.000 1.006 77 N HN 0.186 nan 8.380 nan 0.000 0.430 78 P HA -0.202 nan 4.420 nan 0.000 0.220 78 P C 1.120 178.488 177.300 0.113 0.000 1.155 78 P CA 1.091 64.254 63.100 0.105 0.000 0.880 78 P CB -0.267 31.619 31.700 0.311 0.000 0.790 79 F N 0.201 120.128 119.950 -0.039 0.000 2.171 79 F HA -0.136 4.391 4.527 0.000 0.000 0.300 79 F C 2.144 177.778 175.800 -0.276 0.000 1.090 79 F CA 1.384 59.214 58.000 -0.282 0.000 1.293 79 F CB -0.862 37.880 39.000 -0.429 0.000 1.013 79 F HN -0.136 nan 8.300 nan 0.000 0.486 80 A N 0.008 122.776 122.820 -0.087 0.000 2.119 80 A HA 0.189 4.509 4.320 0.000 0.000 0.217 80 A C 1.698 179.227 177.584 -0.092 0.000 1.153 80 A CA 0.749 52.716 52.037 -0.117 0.000 0.692 80 A CB -1.493 17.478 19.000 -0.048 0.000 0.799 80 A HN 0.356 nan 8.150 nan 0.000 0.458 81 G N -0.623 108.131 108.800 -0.077 0.000 2.380 81 G HA2 0.413 4.373 3.960 0.000 0.000 0.262 81 G HA3 0.413 4.373 3.960 0.000 0.000 0.262 81 G C 0.780 175.687 174.900 0.013 0.000 1.243 81 G CA 0.048 45.124 45.100 -0.040 0.000 0.865 81 G HN 0.559 nan 8.290 nan 0.000 0.513 82 G N 1.205 110.012 108.800 0.012 0.000 3.157 82 G HA2 0.304 4.264 3.960 0.000 0.000 0.232 82 G HA3 0.304 4.264 3.960 0.000 0.000 0.232 82 G C 0.796 175.701 174.900 0.008 0.000 0.989 82 G CA 0.777 45.877 45.100 0.000 0.000 1.826 82 G HN 0.848 nan 8.290 nan 0.000 0.580 83 Q N -1.769 118.104 119.800 0.122 0.000 1.262 83 Q HA -0.009 4.331 4.340 0.000 0.000 0.128 83 Q C 0.556 176.662 176.000 0.177 0.000 0.660 83 Q CA -0.229 55.652 55.803 0.129 0.000 0.607 83 Q CB -1.302 27.479 28.738 0.070 0.000 1.076 83 Q HN 0.730 nan 8.270 nan 0.000 0.323 84 I N 2.580 123.233 120.570 0.138 0.000 7.202 84 I HA -0.185 3.985 4.170 0.000 0.000 0.126 84 I C 0.009 176.227 176.117 0.169 0.000 1.836 84 I CA 0.841 62.213 61.300 0.119 0.000 2.038 84 I CB -1.466 36.639 38.000 0.176 0.000 3.612 84 I HN 0.403 nan 8.210 nan 0.000 0.169 85 T N -0.022 114.609 114.554 0.128 0.000 4.354 85 T HA 0.106 4.456 4.350 0.000 0.000 0.234 85 T C 0.692 175.550 174.700 0.263 0.000 0.798 85 T CA 0.211 62.399 62.100 0.148 0.000 0.885 85 T CB 0.040 68.919 68.868 0.019 0.000 1.350 85 T HN 0.557 nan 8.240 nan 0.000 0.755 86 S N 3.267 119.153 115.700 0.311 0.000 2.494 86 S HA 0.253 4.723 4.470 0.000 0.000 0.312 86 S C -0.092 174.707 174.600 0.332 0.000 1.121 86 S CA -0.794 57.618 58.200 0.352 0.000 1.068 86 S CB -0.579 62.878 63.200 0.428 0.000 1.141 86 S HN 0.902 nan 8.310 nan 0.000 0.527 87 H N 1.816 121.012 119.070 0.210 0.000 2.902 87 H HA 0.449 5.005 4.556 0.000 0.000 0.297 87 H C -1.633 173.579 175.328 -0.194 0.000 1.406 87 H CA -0.839 55.214 56.048 0.007 0.000 1.134 87 H CB 0.879 30.640 29.762 -0.001 0.000 1.833 87 H HN 0.351 nan 8.280 nan 0.000 0.527 88 Q N 0.133 119.855 119.800 -0.130 0.000 2.793 88 Q HA 0.077 4.417 4.340 0.000 0.000 0.215 88 Q C 0.620 176.461 176.000 -0.265 0.000 0.727 88 Q CA 0.864 56.469 55.803 -0.331 0.000 0.916 88 Q CB -0.942 27.283 28.738 -0.856 0.000 0.724 88 Q HN 1.354 nan 8.270 nan 0.000 0.473 89 G N 1.585 110.304 108.800 -0.135 0.000 5.206 89 G HA2 -0.373 3.587 3.960 0.000 0.000 0.328 89 G HA3 -0.373 3.587 3.960 0.000 0.000 0.328 89 G C 0.484 175.293 174.900 -0.152 0.000 1.382 89 G CA 0.282 45.301 45.100 -0.135 0.000 0.994 89 G HN 0.506 nan 8.290 nan 0.000 0.800 90 I N 1.900 122.324 120.570 -0.244 0.000 2.938 90 I HA 0.503 4.673 4.170 0.000 0.000 0.285 90 I C 0.561 176.505 176.117 -0.288 0.000 1.182 90 I CA 1.383 62.492 61.300 -0.318 0.000 1.388 90 I CB 1.217 38.915 38.000 -0.504 0.000 1.390 90 I HN 0.675 nan 8.210 nan 0.000 0.600 91 T N 4.428 118.789 114.554 -0.321 0.000 3.087 91 T HA 0.240 4.590 4.350 0.000 0.000 0.351 91 T C -1.823 172.747 174.700 -0.216 0.000 1.520 91 T CA -0.555 61.407 62.100 -0.231 0.000 1.111 91 T CB 0.273 69.137 68.868 -0.006 0.000 1.353 91 T HN 0.477 nan 8.240 nan 0.000 0.481 92 W N 4.515 125.879 121.300 0.107 0.000 2.308 92 W HA 0.343 5.003 4.660 0.000 0.000 0.324 92 W C 1.764 178.322 176.519 0.066 0.000 1.387 92 W CA -0.590 56.805 57.345 0.083 0.000 1.250 92 W CB 0.373 29.881 29.460 0.080 0.000 1.257 92 W HN 0.634 nan 8.180 nan 0.000 0.554 93 R N 1.862 122.537 120.500 0.292 0.000 2.249 93 R HA -0.142 4.198 4.340 0.000 0.000 0.230 93 R C -0.012 176.386 176.300 0.164 0.000 1.121 93 R CA 1.381 57.588 56.100 0.179 0.000 0.997 93 R CB -0.399 29.987 30.300 0.143 0.000 0.867 93 R HN 0.615 nan 8.270 nan 0.000 0.465 94 D N -2.797 117.723 120.400 0.200 0.000 2.722 94 D HA 0.007 4.647 4.640 0.000 0.000 0.231 94 D C -2.519 173.870 176.300 0.147 0.000 1.218 94 D CA -1.318 52.769 54.000 0.146 0.000 0.753 94 D CB 1.553 42.412 40.800 0.099 0.000 1.471 94 D HN -0.284 nan 8.370 nan 0.000 0.455 95 P HA -0.113 nan 4.420 nan 0.000 0.218 95 P C 1.409 178.849 177.300 0.234 0.000 1.148 95 P CA 1.110 64.332 63.100 0.203 0.000 0.822 95 P CB 0.006 31.830 31.700 0.207 0.000 0.784 96 V N -2.822 117.157 119.914 0.108 0.000 3.415 96 V HA 0.144 4.264 4.120 0.000 0.000 0.325 96 V C 1.507 177.453 176.094 -0.247 0.000 1.313 96 V CA 0.122 62.422 62.300 -0.000 0.000 1.228 96 V CB -1.562 30.257 31.823 -0.006 0.000 1.131 96 V HN 0.066 nan 8.190 nan 0.000 0.433 97 L N -2.569 118.465 121.223 -0.314 0.000 4.769 97 L HA -0.352 3.988 4.340 0.000 0.000 0.446 97 L C 1.342 178.048 176.870 -0.274 0.000 1.100 97 L CA 1.784 56.323 54.840 -0.502 0.000 0.941 97 L CB -3.117 38.067 42.059 -1.459 0.000 1.821 97 L HN 0.280 nan 8.230 nan 0.000 0.948 98 S N -0.955 114.646 115.700 -0.165 0.000 2.476 98 S HA -0.192 4.278 4.470 0.000 0.000 0.270 98 S C 0.841 175.458 174.600 0.029 0.000 1.029 98 S CA 1.380 59.540 58.200 -0.068 0.000 0.993 98 S CB -0.490 62.678 63.200 -0.054 0.000 0.751 98 S HN 0.927 nan 8.310 nan 0.000 0.505 99 S N -1.317 114.467 115.700 0.141 0.000 2.597 99 S HA 0.502 4.972 4.470 0.000 0.000 0.274 99 S C -1.449 173.373 174.600 0.370 0.000 1.132 99 S CA -1.099 57.233 58.200 0.221 0.000 0.835 99 S CB 1.204 64.483 63.200 0.131 0.000 1.092 99 S HN 0.285 nan 8.310 nan 0.000 0.457 100 L N 0.276 121.652 121.223 0.255 0.000 2.325 100 L HA 1.074 5.414 4.340 0.000 0.000 0.278 100 L C -0.187 176.672 176.870 -0.019 0.000 1.023 100 L CA -0.745 54.121 54.840 0.044 0.000 0.811 100 L CB 0.921 42.914 42.059 -0.110 0.000 1.249 100 L HN 0.700 nan 8.230 nan 0.000 0.431 101 A N 3.108 125.884 122.820 -0.074 0.000 2.330 101 A HA 0.851 5.171 4.320 0.000 0.000 0.327 101 A C -2.146 175.361 177.584 -0.128 0.000 1.155 101 A CA -1.515 50.482 52.037 -0.066 0.000 0.803 101 A CB 0.929 19.916 19.000 -0.021 0.000 1.208 101 A HN 0.728 nan 8.150 nan 0.000 0.477 102 P HA 0.216 nan 4.420 nan 0.000 0.253 102 P C -0.363 176.872 177.300 -0.107 0.000 1.508 102 P CA 0.383 63.403 63.100 -0.134 0.000 0.883 102 P CB -0.052 31.587 31.700 -0.103 0.000 1.519 103 V N -0.740 119.119 119.914 -0.092 0.000 3.022 103 V HA 0.317 4.437 4.120 0.000 0.000 0.272 103 V C -3.035 173.033 176.094 -0.044 0.000 1.584 103 V CA -1.604 60.658 62.300 -0.065 0.000 0.974 103 V CB 2.391 34.184 31.823 -0.050 0.000 1.219 103 V HN -0.206 nan 8.190 nan 0.000 0.450 104 P HA 0.577 nan 4.420 nan 0.000 0.278 104 P C -0.479 176.816 177.300 -0.009 0.000 1.238 104 P CA 0.258 63.349 63.100 -0.015 0.000 0.794 104 P CB 1.193 32.873 31.700 -0.032 0.000 0.955 105 A N 2.462 125.288 122.820 0.010 0.000 2.267 105 A HA 0.217 4.537 4.320 0.000 0.000 0.271 105 A C 1.616 179.205 177.584 0.008 0.000 1.131 105 A CA -0.040 52.004 52.037 0.012 0.000 0.818 105 A CB -0.762 18.254 19.000 0.028 0.000 1.118 105 A HN 0.714 nan 8.150 nan 0.000 0.501 106 I N -2.739 117.837 120.570 0.009 0.000 2.237 106 I HA -0.304 3.866 4.170 0.000 0.000 0.245 106 I C 0.652 176.776 176.117 0.012 0.000 1.013 106 I CA 1.807 63.113 61.300 0.009 0.000 1.298 106 I CB -0.693 37.313 38.000 0.011 0.000 0.995 106 I HN 0.422 nan 8.210 nan 0.000 0.422 107 Q N 2.200 122.013 119.800 0.022 0.000 2.421 107 Q HA 0.338 4.678 4.340 0.000 0.000 0.242 107 Q C -1.816 174.202 176.000 0.031 0.000 1.024 107 Q CA -1.565 54.255 55.803 0.028 0.000 0.891 107 Q CB 0.958 29.721 28.738 0.041 0.000 1.222 107 Q HN 0.453 nan 8.270 nan 0.000 0.483 108 P HA 0.247 nan 4.420 nan 0.000 0.263 108 P C -1.790 175.523 177.300 0.022 0.000 1.448 108 P CA -0.724 62.379 63.100 0.004 0.000 0.983 108 P CB 0.413 32.086 31.700 -0.046 0.000 1.481 109 P HA -0.058 nan 4.420 nan 0.000 0.217 109 P C -1.612 175.757 177.300 0.114 0.000 1.148 109 P CA 1.133 64.272 63.100 0.066 0.000 0.834 109 P CB -2.099 29.639 31.700 0.062 0.000 0.783 110 P HA -0.020 nan 4.420 nan 0.000 0.254 110 P C 0.087 177.608 177.300 0.368 0.000 1.186 110 P CA 0.173 63.411 63.100 0.230 0.000 0.868 110 P CB -0.260 31.583 31.700 0.237 0.000 0.856 111 V N 1.260 121.352 119.914 0.297 0.000 3.237 111 V HA 0.362 4.482 4.120 0.000 0.000 0.305 111 V C -0.426 175.860 176.094 0.319 0.000 1.096 111 V CA -0.718 61.811 62.300 0.381 0.000 1.130 111 V CB 0.772 32.744 31.823 0.250 0.000 1.048 111 V HN 0.532 nan 8.190 nan 0.000 0.484 112 W N 1.977 123.256 121.300 -0.035 0.000 2.715 112 W HA 0.739 5.399 4.660 0.000 0.000 0.331 112 W C -0.183 176.306 176.519 -0.050 0.000 1.031 112 W CA -0.405 56.812 57.345 -0.213 0.000 1.237 112 W CB 1.575 30.656 29.460 -0.632 0.000 1.378 112 W HN 1.008 nan 8.180 nan 0.000 0.454 113 A N 3.905 126.784 122.820 0.099 0.000 2.309 113 A HA 0.497 4.817 4.320 0.000 0.000 0.298 113 A C -0.059 177.543 177.584 0.030 0.000 1.165 113 A CA -0.687 51.394 52.037 0.074 0.000 0.821 113 A CB 0.452 19.433 19.000 -0.032 0.000 1.102 113 A HN 0.997 nan 8.150 nan 0.000 0.500 114 V N 1.234 121.295 119.914 0.246 0.000 2.459 114 V HA 0.366 4.486 4.120 0.000 0.000 0.255 114 V C 0.870 177.080 176.094 0.194 0.000 1.015 114 V CA -0.187 62.349 62.300 0.393 0.000 1.163 114 V CB -1.817 30.213 31.823 0.345 0.000 1.109 114 V HN 1.115 nan 8.190 nan 0.000 0.473 115 A N 3.775 126.612 122.820 0.028 0.000 2.477 115 A HA 0.478 4.798 4.320 0.000 0.000 0.246 115 A C 0.771 178.495 177.584 0.232 0.000 1.078 115 A CA -0.129 51.849 52.037 -0.098 0.000 0.770 115 A CB 0.776 19.512 19.000 -0.439 0.000 1.011 115 A HN 0.864 nan 8.150 nan 0.000 0.494 116 E N 1.134 121.389 120.200 0.091 0.000 3.770 116 E HA 0.171 4.521 4.350 0.000 0.000 0.331 116 E C -0.508 176.051 176.600 -0.068 0.000 0.714 116 E CA -0.105 56.276 56.400 -0.031 0.000 1.547 116 E CB 0.265 29.856 29.700 -0.182 0.000 2.420 116 E HN 0.685 nan 8.360 nan 0.000 0.501 117 N N 0.367 118.975 118.700 -0.152 0.000 2.424 117 N HA 0.340 5.080 4.740 0.000 0.000 0.271 117 N C -1.223 174.292 175.510 0.008 0.000 0.985 117 N CA -0.275 52.754 53.050 -0.035 0.000 0.921 117 N CB 1.277 39.720 38.487 -0.073 0.000 1.149 117 N HN 0.070 nan 8.380 nan 0.000 0.492 118 V N 0.673 120.618 119.914 0.051 0.000 2.962 118 V HA 0.577 4.697 4.120 0.000 0.000 0.313 118 V C -0.631 175.504 176.094 0.068 0.000 1.099 118 V CA -1.189 61.134 62.300 0.038 0.000 0.971 118 V CB 1.830 33.652 31.823 -0.001 0.000 1.028 118 V HN 0.425 nan 8.190 nan 0.000 0.430 119 L N 3.607 124.869 121.223 0.064 0.000 2.288 119 L HA 0.504 4.844 4.340 0.000 0.000 0.283 119 L C -0.093 176.811 176.870 0.056 0.000 1.072 119 L CA -0.108 54.790 54.840 0.096 0.000 0.862 119 L CB 0.195 42.333 42.059 0.131 0.000 1.245 119 L HN 0.714 nan 8.230 nan 0.000 0.432 120 L N 5.077 126.332 121.223 0.054 0.000 2.838 120 L HA -0.020 4.320 4.340 0.000 0.000 0.287 120 L C -0.233 176.597 176.870 -0.067 0.000 1.124 120 L CA 0.450 55.296 54.840 0.010 0.000 1.091 120 L CB -0.395 41.683 42.059 0.032 0.000 1.448 120 L HN 0.607 nan 8.230 nan 0.000 0.455 121 D N 1.167 121.482 120.400 -0.141 0.000 2.638 121 D HA 0.105 4.745 4.640 0.000 0.000 0.245 121 D C 1.209 177.373 176.300 -0.227 0.000 1.176 121 D CA 0.025 53.837 54.000 -0.314 0.000 0.996 121 D CB 1.003 41.588 40.800 -0.358 0.000 1.012 121 D HN 0.280 nan 8.370 nan 0.000 0.515 122 S N 1.119 116.694 115.700 -0.208 0.000 2.440 122 S HA -0.184 4.286 4.470 0.000 0.000 0.238 122 S C 1.984 176.624 174.600 0.067 0.000 1.010 122 S CA 0.597 58.689 58.200 -0.180 0.000 0.972 122 S CB -0.138 62.639 63.200 -0.705 0.000 0.774 122 S HN 0.596 nan 8.310 nan 0.000 0.501 123 N N 2.257 120.999 118.700 0.069 0.000 2.094 123 N HA -0.222 4.518 4.740 0.000 0.000 0.191 123 N C 1.111 176.627 175.510 0.011 0.000 1.023 123 N CA 1.547 54.615 53.050 0.029 0.000 0.857 123 N CB -0.835 37.383 38.487 -0.448 0.000 1.013 123 N HN 0.448 nan 8.380 nan 0.000 0.426 124 N N -1.071 117.592 118.700 -0.063 0.000 2.575 124 N HA -0.100 4.640 4.740 0.000 0.000 0.192 124 N C -0.843 174.630 175.510 -0.060 0.000 1.200 124 N CA -0.094 52.922 53.050 -0.056 0.000 0.897 124 N CB -0.107 38.335 38.487 -0.076 0.000 0.990 124 N HN 0.313 nan 8.380 nan 0.000 0.449 125 Y N 0.767 120.995 120.300 -0.120 0.000 2.587 125 Y HA 0.354 4.904 4.550 0.000 0.000 0.328 125 Y C -1.899 173.959 175.900 -0.070 0.000 0.980 125 Y CA -2.670 55.303 58.100 -0.211 0.000 1.272 125 Y CB 1.177 39.325 38.460 -0.521 0.000 1.094 125 Y HN 0.037 nan 8.280 nan 0.000 0.503 126 P HA -0.250 nan 4.420 nan 0.000 0.215 126 P C 1.325 178.507 177.300 -0.196 0.000 1.163 126 P CA 2.526 65.439 63.100 -0.311 0.000 0.894 126 P CB 0.067 31.574 31.700 -0.322 0.000 0.791 127 T N -1.473 112.877 114.554 -0.340 0.000 2.685 127 T HA -0.259 4.091 4.350 0.000 0.000 0.268 127 T C 1.767 176.582 174.700 0.191 0.000 1.034 127 T CA 1.677 63.773 62.100 -0.008 0.000 1.149 127 T CB -1.397 67.548 68.868 0.128 0.000 0.860 127 T HN 0.118 nan 8.240 nan 0.000 0.449 128 Y N 2.304 122.754 120.300 0.249 0.000 2.114 128 Y HA -0.205 4.346 4.550 0.000 0.000 0.284 128 Y C 2.457 178.355 175.900 -0.003 0.000 1.143 128 Y CA 1.237 59.466 58.100 0.214 0.000 1.135 128 Y CB -0.507 38.161 38.460 0.348 0.000 0.980 128 Y HN 0.038 nan 8.280 nan 0.000 0.499 129 V N 0.338 120.414 119.914 0.270 0.000 2.332 129 V HA -0.326 3.794 4.120 0.000 0.000 0.248 129 V C 2.347 178.464 176.094 0.038 0.000 1.055 129 V CA 1.638 64.038 62.300 0.168 0.000 1.038 129 V CB -1.423 30.551 31.823 0.251 0.000 0.651 129 V HN 0.512 nan 8.190 nan 0.000 0.450 130 L N 1.420 122.656 121.223 0.021 0.000 1.991 130 L HA -0.188 4.152 4.340 0.000 0.000 0.221 130 L C 1.396 178.238 176.870 -0.046 0.000 1.079 130 L CA 2.487 57.319 54.840 -0.013 0.000 0.778 130 L CB -0.790 41.260 42.059 -0.016 0.000 0.893 130 L HN 0.573 nan 8.230 nan 0.000 0.437 131 N N -0.687 117.964 118.700 -0.081 0.000 3.012 131 N HA 0.156 4.896 4.740 0.000 0.000 0.270 131 N C 0.749 176.120 175.510 -0.231 0.000 1.469 131 N CA -0.044 52.931 53.050 -0.126 0.000 0.928 131 N CB -0.147 38.283 38.487 -0.095 0.000 1.219 131 N HN 0.369 nan 8.380 nan 0.000 0.492 132 L N 0.063 121.157 121.223 -0.216 0.000 2.012 132 L HA -0.220 4.120 4.340 0.000 0.000 0.210 132 L C 2.210 178.953 176.870 -0.213 0.000 1.073 132 L CA 1.523 56.197 54.840 -0.278 0.000 0.748 132 L CB -0.566 41.385 42.059 -0.180 0.000 0.891 132 L HN 0.483 nan 8.230 nan 0.000 0.431 133 S N -0.978 114.626 115.700 -0.159 0.000 2.389 133 S HA -0.254 4.216 4.470 0.000 0.000 0.231 133 S C 1.914 176.482 174.600 -0.053 0.000 1.052 133 S CA 1.981 60.112 58.200 -0.115 0.000 1.053 133 S CB -0.555 62.586 63.200 -0.098 0.000 0.886 133 S HN 0.434 nan 8.310 nan 0.000 0.456 134 S N 1.000 116.639 115.700 -0.102 0.000 2.460 134 S HA 0.284 4.754 4.470 0.000 0.000 0.226 134 S C 1.817 176.313 174.600 -0.173 0.000 1.057 134 S CA 0.509 58.643 58.200 -0.109 0.000 0.948 134 S CB -0.235 62.897 63.200 -0.113 0.000 0.822 134 S HN 0.270 nan 8.310 nan 0.000 0.512 135 M N 1.250 120.667 119.600 -0.305 0.000 2.346 135 M HA -0.067 4.413 4.480 0.000 0.000 0.263 135 M C 1.552 177.630 176.300 -0.370 0.000 1.064 135 M CA 0.799 55.794 55.300 -0.508 0.000 1.083 135 M CB -1.513 30.404 32.600 -1.138 0.000 1.399 135 M HN 0.555 nan 8.290 nan 0.000 0.435 136 W N 3.261 124.306 121.300 -0.425 0.000 2.235 136 W HA -0.276 4.384 4.660 0.000 0.000 0.330 136 W C -0.899 175.465 176.519 -0.258 0.000 1.329 136 W CA 2.020 59.183 57.345 -0.303 0.000 1.337 136 W CB -1.317 27.989 29.460 -0.256 0.000 1.115 136 W HN 0.194 nan 8.180 nan 0.000 0.491 137 P HA -0.214 nan 4.420 nan 0.000 0.218 137 P C 1.339 178.355 177.300 -0.474 0.000 1.148 137 P CA 1.970 64.692 63.100 -0.629 0.000 0.822 137 P CB -0.387 31.038 31.700 -0.458 0.000 0.784 138 I N 0.472 120.853 120.570 -0.315 0.000 2.208 138 I HA -0.257 3.913 4.170 0.000 0.000 0.245 138 I C 2.265 178.266 176.117 -0.193 0.000 1.097 138 I CA 1.607 62.784 61.300 -0.206 0.000 1.363 138 I CB -1.599 36.326 38.000 -0.124 0.000 1.051 138 I HN -0.106 nan 8.210 nan 0.000 0.413 139 N N 0.183 118.792 118.700 -0.151 0.000 2.094 139 N HA -0.270 4.470 4.740 0.000 0.000 0.191 139 N C 1.861 177.071 175.510 -0.500 0.000 1.023 139 N CA 1.301 54.228 53.050 -0.205 0.000 0.857 139 N CB -0.222 38.302 38.487 0.061 0.000 1.013 139 N HN 0.467 nan 8.380 nan 0.000 0.426 140 Q N 0.394 119.822 119.800 -0.621 0.000 2.045 140 Q HA -0.222 4.118 4.340 0.000 0.000 0.206 140 Q C 0.840 176.615 176.000 -0.375 0.000 0.991 140 Q CA 1.927 57.398 55.803 -0.552 0.000 0.851 140 Q CB -0.089 28.244 28.738 -0.675 0.000 0.911 140 Q HN 0.379 nan 8.270 nan 0.000 0.418 141 D N 0.046 120.270 120.400 -0.292 0.000 2.116 141 D HA -0.182 4.458 4.640 0.000 0.000 0.193 141 D C 2.021 178.266 176.300 -0.092 0.000 0.998 141 D CA 1.913 55.847 54.000 -0.110 0.000 0.836 141 D CB -0.599 40.196 40.800 -0.008 0.000 0.951 141 D HN 0.406 nan 8.370 nan 0.000 0.449 142 V N -0.219 119.619 119.914 -0.126 0.000 2.287 142 V HA -0.271 3.849 4.120 0.000 0.000 0.248 142 V C 2.154 178.273 176.094 0.042 0.000 1.053 142 V CA 1.753 64.033 62.300 -0.034 0.000 1.027 142 V CB -1.026 30.808 31.823 0.018 0.000 0.646 142 V HN 0.090 nan 8.190 nan 0.000 0.447 143 H N 0.297 119.355 119.070 -0.020 0.000 2.270 143 H HA -0.045 4.511 4.556 0.000 0.000 0.299 143 H C 2.126 177.370 175.328 -0.140 0.000 1.077 143 H CA 1.961 57.987 56.048 -0.037 0.000 1.294 143 H CB -0.752 29.008 29.762 -0.003 0.000 1.371 143 H HN 0.498 nan 8.280 nan 0.000 0.491 144 I N 0.054 120.543 120.570 -0.134 0.000 2.315 144 I HA -0.290 3.880 4.170 0.000 0.000 0.251 144 I C 1.966 177.642 176.117 -0.736 0.000 1.125 144 I CA 1.195 62.257 61.300 -0.395 0.000 1.392 144 I CB -0.218 37.548 38.000 -0.390 0.000 1.065 144 I HN 0.075 nan 8.210 nan 0.000 0.424 145 M N -0.255 119.105 119.600 -0.401 0.000 2.086 145 M HA -0.180 4.300 4.480 0.000 0.000 0.261 145 M C 2.179 178.411 176.300 -0.114 0.000 1.067 145 M CA 2.338 57.477 55.300 -0.269 0.000 1.116 145 M CB -0.960 31.623 32.600 -0.029 0.000 1.348 145 M HN 0.235 nan 8.290 nan 0.000 0.407 146 T N -0.064 114.463 114.554 -0.044 0.000 2.665 146 T HA -0.169 4.181 4.350 0.000 0.000 0.268 146 T C 1.629 176.331 174.700 0.004 0.000 1.035 146 T CA 1.294 63.414 62.100 0.034 0.000 1.151 146 T CB -0.212 68.699 68.868 0.071 0.000 0.862 146 T HN 0.279 nan 8.240 nan 0.000 0.438 147 M N -0.232 119.306 119.600 -0.104 0.000 2.686 147 M HA 0.043 4.523 4.480 0.000 0.000 0.246 147 M C 0.666 176.976 176.300 0.017 0.000 1.096 147 M CA 0.621 55.872 55.300 -0.082 0.000 1.076 147 M CB -0.670 31.870 32.600 -0.099 0.000 1.504 147 M HN 0.482 nan 8.290 nan 0.000 0.524 148 W N -1.254 120.031 121.300 -0.026 0.000 2.975 148 W HA 0.372 5.032 4.660 0.000 0.000 0.316 148 W C 1.752 178.214 176.519 -0.096 0.000 1.131 148 W CA 0.196 57.469 57.345 -0.121 0.000 1.624 148 W CB -0.752 28.585 29.460 -0.205 0.000 1.038 148 W HN 0.188 nan 8.180 nan 0.000 0.571 149 A N -0.248 122.718 122.820 0.242 0.000 2.192 149 A HA 0.192 4.512 4.320 0.000 0.000 0.208 149 A C 1.761 179.562 177.584 0.361 0.000 1.220 149 A CA 0.092 52.368 52.037 0.399 0.000 0.900 149 A CB -0.501 18.706 19.000 0.345 0.000 0.937 149 A HN 0.052 nan 8.150 nan 0.000 0.487 150 L N -0.184 121.169 121.223 0.216 0.000 2.261 150 L HA -0.050 4.290 4.340 0.000 0.000 0.216 150 L C 1.334 178.290 176.870 0.142 0.000 1.114 150 L CA 1.119 56.046 54.840 0.145 0.000 0.777 150 L CB -0.138 41.950 42.059 0.049 0.000 0.910 150 L HN 0.401 nan 8.230 nan 0.000 0.440 151 S N -1.397 114.430 115.700 0.212 0.000 2.732 151 S HA 0.220 4.690 4.470 0.000 0.000 0.293 151 S C -0.231 174.605 174.600 0.394 0.000 1.159 151 S CA -0.496 57.813 58.200 0.183 0.000 0.847 151 S CB 1.457 64.701 63.200 0.072 0.000 1.169 151 S HN 0.307 nan 8.310 nan 0.000 0.501 152 D N 0.564 121.165 120.400 0.335 0.000 2.328 152 D HA 0.219 4.859 4.640 0.000 0.000 0.221 152 D C 0.251 176.773 176.300 0.369 0.000 1.072 152 D CA 0.320 54.638 54.000 0.529 0.000 0.850 152 D CB 0.203 41.236 40.800 0.389 0.000 0.922 152 D HN 0.220 nan 8.370 nan 0.000 0.516 153 Q N -0.517 119.418 119.800 0.225 0.000 2.857 153 Q HA 0.518 4.858 4.340 0.000 0.000 0.319 153 Q C 0.063 176.014 176.000 -0.082 0.000 0.963 153 Q CA -0.885 55.000 55.803 0.137 0.000 0.770 153 Q CB 1.098 29.904 28.738 0.114 0.000 1.492 153 Q HN 0.154 nan 8.270 nan 0.000 0.493 154 G N 1.676 110.261 108.800 -0.359 0.000 2.391 154 G HA2 0.201 4.161 3.960 0.000 0.000 0.234 154 G HA3 0.201 4.161 3.960 0.000 0.000 0.234 154 G C -2.265 172.325 174.900 -0.516 0.000 1.284 154 G CA -0.337 44.069 45.100 -1.157 0.000 0.873 154 G HN 0.252 nan 8.290 nan 0.000 0.549 155 P HA -0.185 nan 4.420 nan 0.000 0.266 155 P C -0.139 177.225 177.300 0.107 0.000 1.126 155 P CA 0.778 63.897 63.100 0.032 0.000 0.751 155 P CB 0.097 31.891 31.700 0.156 0.000 0.719 156 I N 4.616 125.260 120.570 0.124 0.000 2.322 156 I HA 0.204 4.374 4.170 0.000 0.000 0.292 156 I C 0.173 176.459 176.117 0.282 0.000 1.060 156 I CA -0.043 61.342 61.300 0.142 0.000 1.309 156 I CB -0.256 37.760 38.000 0.026 0.000 1.415 156 I HN 0.245 nan 8.210 nan 0.000 0.492 157 Y N 5.757 126.173 120.300 0.194 0.000 2.393 157 Y HA 0.493 5.043 4.550 0.000 0.000 0.341 157 Y C -0.399 175.689 175.900 0.313 0.000 0.988 157 Y CA -1.171 57.068 58.100 0.232 0.000 1.078 157 Y CB 1.212 39.782 38.460 0.182 0.000 1.203 157 Y HN 0.576 nan 8.280 nan 0.000 0.453 158 H N 4.089 123.452 119.070 0.488 0.000 2.463 158 H HA 0.629 5.185 4.556 0.000 0.000 0.332 158 H C -1.667 173.714 175.328 0.088 0.000 1.127 158 H CA -0.426 55.678 56.048 0.094 0.000 1.238 158 H CB 1.344 31.064 29.762 -0.069 0.000 1.478 158 H HN 0.699 nan 8.280 nan 0.000 0.499 159 L N 3.173 124.071 121.223 -0.540 0.000 2.354 159 L HA 0.535 4.875 4.340 0.000 0.000 0.264 159 L C -1.325 175.236 176.870 -0.514 0.000 1.008 159 L CA -0.614 53.970 54.840 -0.426 0.000 0.819 159 L CB 1.984 43.754 42.059 -0.482 0.000 1.339 159 L HN 0.770 nan 8.230 nan 0.000 0.420 160 E N 1.917 121.979 120.200 -0.231 0.000 2.307 160 E HA 0.573 4.923 4.350 0.000 0.000 0.280 160 E C -2.014 174.581 176.600 -0.009 0.000 0.900 160 E CA -0.361 55.974 56.400 -0.108 0.000 0.790 160 E CB 1.920 31.608 29.700 -0.020 0.000 1.261 160 E HN 0.289 nan 8.360 nan 0.000 0.405 161 V N 6.214 126.123 119.914 -0.008 0.000 2.407 161 V HA 0.517 4.637 4.120 0.000 0.000 0.291 161 V C -2.117 174.037 176.094 0.101 0.000 1.018 161 V CA -1.824 60.494 62.300 0.029 0.000 0.842 161 V CB 1.441 33.243 31.823 -0.035 0.000 0.996 161 V HN 0.656 nan 8.190 nan 0.000 0.426 162 P HA 0.274 nan 4.420 nan 0.000 0.275 162 P C 0.081 177.502 177.300 0.201 0.000 1.270 162 P CA 0.025 63.277 63.100 0.253 0.000 0.791 162 P CB 0.685 32.613 31.700 0.380 0.000 1.089 163 V N -2.944 117.068 119.914 0.163 0.000 4.862 163 V HA 0.304 4.424 4.120 0.000 0.000 0.277 163 V C 1.305 177.503 176.094 0.173 0.000 1.408 163 V CA -0.082 62.300 62.300 0.137 0.000 0.789 163 V CB -0.590 31.278 31.823 0.075 0.000 1.327 163 V HN 0.359 nan 8.190 nan 0.000 0.433 164 D N 0.837 121.307 120.400 0.116 0.000 2.311 164 D HA -0.101 4.539 4.640 0.000 0.000 0.204 164 D C -1.232 175.111 176.300 0.072 0.000 1.000 164 D CA 1.763 55.824 54.000 0.101 0.000 0.910 164 D CB -1.240 39.599 40.800 0.065 0.000 0.900 164 D HN 0.508 nan 8.370 nan 0.000 0.463 165 P HA -0.021 nan 4.420 nan 0.000 0.229 165 P C -0.377 176.864 177.300 -0.098 0.000 1.597 165 P CA 0.318 63.416 63.100 -0.002 0.000 1.030 165 P CB -0.434 31.271 31.700 0.009 0.000 1.897 166 M N 2.288 121.813 119.600 -0.125 0.000 2.236 166 M HA 0.351 4.831 4.480 0.000 0.000 0.228 166 M C -2.572 173.633 176.300 -0.157 0.000 0.906 166 M CA -2.569 52.560 55.300 -0.284 0.000 0.761 166 M CB 0.992 33.301 32.600 -0.484 0.000 1.439 166 M HN -0.141 nan 8.290 nan 0.000 0.394 167 P HA 0.192 nan 4.420 nan 0.000 0.267 167 P C 0.580 177.830 177.300 -0.082 0.000 1.200 167 P CA 0.117 63.169 63.100 -0.080 0.000 0.772 167 P CB 0.741 32.398 31.700 -0.072 0.000 0.855 168 A N 3.636 126.427 122.820 -0.049 0.000 1.941 168 A HA -0.380 3.940 4.320 0.000 0.000 0.233 168 A C 2.188 179.733 177.584 -0.065 0.000 1.649 168 A CA 3.273 55.284 52.037 -0.043 0.000 0.726 168 A CB -1.897 17.084 19.000 -0.031 0.000 0.843 168 A HN 0.618 nan 8.150 nan 0.000 0.511 169 A N -1.175 121.600 122.820 -0.075 0.000 1.869 169 A HA -0.224 4.096 4.320 0.000 0.000 0.218 169 A C 2.532 180.044 177.584 -0.120 0.000 1.203 169 A CA 3.703 55.687 52.037 -0.089 0.000 0.638 169 A CB -1.811 17.139 19.000 -0.083 0.000 0.831 169 A HN 1.197 nan 8.150 nan 0.000 0.450 170 T N -1.625 112.840 114.554 -0.148 0.000 2.684 170 T HA -0.213 4.137 4.350 0.000 0.000 0.267 170 T C 1.853 176.412 174.700 -0.234 0.000 1.036 170 T CA 2.518 64.495 62.100 -0.205 0.000 1.148 170 T CB -1.696 67.009 68.868 -0.272 0.000 0.863 170 T HN 0.642 nan 8.240 nan 0.000 0.436 171 T N 1.407 115.843 114.554 -0.195 0.000 2.833 171 T HA 0.113 4.463 4.350 0.000 0.000 0.269 171 T C 2.350 177.024 174.700 -0.043 0.000 1.054 171 T CA 1.019 63.051 62.100 -0.113 0.000 1.135 171 T CB -0.843 68.027 68.868 0.003 0.000 0.869 171 T HN 0.572 nan 8.240 nan 0.000 0.466 172 A N 2.124 124.895 122.820 -0.082 0.000 1.858 172 A HA 0.337 4.657 4.320 0.000 0.000 0.216 172 A C 2.780 180.270 177.584 -0.157 0.000 1.190 172 A CA 1.731 53.711 52.037 -0.097 0.000 0.617 172 A CB -1.375 17.569 19.000 -0.092 0.000 0.827 172 A HN 0.663 nan 8.150 nan 0.000 0.443 173 A N -0.995 121.704 122.820 -0.200 0.000 2.121 173 A HA 0.109 4.429 4.320 0.000 0.000 0.218 173 A C 2.090 179.342 177.584 -0.553 0.000 1.154 173 A CA 1.182 53.036 52.037 -0.305 0.000 0.679 173 A CB -0.488 18.361 19.000 -0.250 0.000 0.795 173 A HN 0.496 nan 8.150 nan 0.000 0.458 174 L N -0.834 120.149 121.223 -0.399 0.000 2.217 174 L HA -0.133 4.207 4.340 0.000 0.000 0.211 174 L C 2.342 179.122 176.870 -0.151 0.000 1.107 174 L CA 0.678 55.288 54.840 -0.383 0.000 0.783 174 L CB -0.197 41.605 42.059 -0.429 0.000 0.919 174 L HN 0.317 nan 8.230 nan 0.000 0.442 175 M N -0.794 118.794 119.600 -0.020 0.000 2.195 175 M HA -0.210 4.270 4.480 0.000 0.000 0.260 175 M C 2.453 178.691 176.300 -0.103 0.000 1.066 175 M CA 1.721 57.016 55.300 -0.008 0.000 1.089 175 M CB -1.428 31.077 32.600 -0.158 0.000 1.377 175 M HN 0.345 nan 8.290 nan 0.000 0.411 176 A N -0.552 122.120 122.820 -0.247 0.000 2.024 176 A HA -0.179 4.141 4.320 0.000 0.000 0.220 176 A C 1.868 179.423 177.584 -0.049 0.000 1.164 176 A CA 1.237 53.154 52.037 -0.199 0.000 0.643 176 A CB -1.096 17.737 19.000 -0.278 0.000 0.806 176 A HN 0.589 nan 8.150 nan 0.000 0.451 177 Y N 1.230 121.568 120.300 0.063 0.000 2.509 177 Y HA -0.028 4.522 4.550 0.000 0.000 0.293 177 Y C 1.646 177.615 175.900 0.115 0.000 1.133 177 Y CA 0.463 58.617 58.100 0.091 0.000 1.283 177 Y CB -0.844 37.676 38.460 0.100 0.000 1.001 177 Y HN 0.330 nan 8.280 nan 0.000 0.555 178 T N -0.437 114.267 114.554 0.251 0.000 2.656 178 T HA 0.208 4.558 4.350 0.000 0.000 0.263 178 T C 1.340 176.119 174.700 0.133 0.000 1.017 178 T CA 0.667 62.870 62.100 0.171 0.000 1.216 178 T CB 0.096 69.021 68.868 0.095 0.000 0.989 178 T HN 0.736 nan 8.240 nan 0.000 0.507 179 G N 2.137 111.016 108.800 0.131 0.000 2.232 179 G HA2 -0.220 3.740 3.960 0.000 0.000 0.226 179 G HA3 -0.220 3.740 3.960 0.000 0.000 0.226 179 G C 0.063 175.043 174.900 0.134 0.000 0.996 179 G CA -0.310 44.858 45.100 0.114 0.000 0.626 179 G HN 1.145 nan 8.290 nan 0.000 0.509 180 V N 3.523 123.540 119.914 0.172 0.000 2.470 180 V HA 0.462 4.582 4.120 0.000 0.000 0.276 180 V C -1.398 174.819 176.094 0.204 0.000 1.040 180 V CA -1.034 61.380 62.300 0.189 0.000 1.008 180 V CB 1.067 33.012 31.823 0.203 0.000 0.990 180 V HN 0.266 nan 8.190 nan 0.000 0.477 181 P HA 0.311 nan 4.420 nan 0.000 0.282 181 P C 0.859 178.213 177.300 0.089 0.000 1.249 181 P CA -0.669 62.513 63.100 0.136 0.000 0.806 181 P CB 0.882 32.631 31.700 0.082 0.000 0.984 182 I N 0.777 121.330 120.570 -0.029 0.000 2.248 182 I HA -0.236 3.934 4.170 0.000 0.000 0.248 182 I C 2.121 178.186 176.117 -0.086 0.000 1.107 182 I CA 1.873 63.091 61.300 -0.136 0.000 1.373 182 I CB -1.991 35.770 38.000 -0.399 0.000 1.055 182 I HN 0.325 nan 8.210 nan 0.000 0.418 183 A N 0.729 123.516 122.820 -0.053 0.000 1.916 183 A HA -0.414 3.906 4.320 0.000 0.000 0.224 183 A C 2.455 180.093 177.584 0.089 0.000 1.366 183 A CA 2.983 55.029 52.037 0.015 0.000 0.692 183 A CB -1.551 17.468 19.000 0.031 0.000 0.841 183 A HN 0.730 nan 8.150 nan 0.000 0.480 184 H N -1.447 117.627 119.070 0.008 0.000 2.355 184 H HA 0.092 4.648 4.556 0.000 0.000 0.303 184 H C 1.833 177.179 175.328 0.031 0.000 1.061 184 H CA 1.314 57.381 56.048 0.031 0.000 1.368 184 H CB -0.481 29.308 29.762 0.046 0.000 1.412 184 H HN 0.316 nan 8.280 nan 0.000 0.523 185 L N 0.616 121.817 121.223 -0.037 0.000 2.081 185 L HA -0.162 4.178 4.340 0.000 0.000 0.212 185 L C 2.444 179.263 176.870 -0.084 0.000 1.080 185 L CA 1.826 56.609 54.840 -0.095 0.000 0.754 185 L CB -1.062 40.966 42.059 -0.052 0.000 0.893 185 L HN 0.336 nan 8.230 nan 0.000 0.433 186 A N -1.000 121.782 122.820 -0.063 0.000 1.903 186 A HA -0.358 3.962 4.320 0.000 0.000 0.219 186 A C 2.137 179.729 177.584 0.013 0.000 1.191 186 A CA 2.333 54.341 52.037 -0.047 0.000 0.638 186 A CB -0.695 18.261 19.000 -0.074 0.000 0.823 186 A HN 0.686 nan 8.150 nan 0.000 0.451 187 Q N -0.870 118.942 119.800 0.019 0.000 2.002 187 Q HA -0.171 4.169 4.340 0.000 0.000 0.204 187 Q C 2.419 178.498 176.000 0.131 0.000 0.988 187 Q CA 2.344 58.207 55.803 0.100 0.000 0.843 187 Q CB -0.788 28.012 28.738 0.104 0.000 0.908 187 Q HN 0.901 nan 8.270 nan 0.000 0.420 188 T N -0.444 114.115 114.554 0.009 0.000 2.665 188 T HA -0.195 4.155 4.350 0.000 0.000 0.268 188 T C 2.042 176.779 174.700 0.062 0.000 1.035 188 T CA 1.392 63.490 62.100 -0.003 0.000 1.151 188 T CB -0.503 68.319 68.868 -0.076 0.000 0.862 188 T HN 0.324 nan 8.240 nan 0.000 0.438 189 A N 0.713 123.573 122.820 0.067 0.000 1.898 189 A HA 0.030 4.350 4.320 0.000 0.000 0.216 189 A C 2.186 179.907 177.584 0.228 0.000 1.181 189 A CA 1.674 53.780 52.037 0.115 0.000 0.620 189 A CB -1.302 17.707 19.000 0.016 0.000 0.819 189 A HN 0.689 nan 8.150 nan 0.000 0.442 190 Y N 0.647 120.945 120.300 -0.003 0.000 2.053 190 Y HA -0.290 4.260 4.550 0.000 0.000 0.277 190 Y C 2.381 178.199 175.900 -0.136 0.000 1.159 190 Y CA 2.575 60.618 58.100 -0.094 0.000 1.125 190 Y CB -0.553 37.820 38.460 -0.144 0.000 0.969 190 Y HN 0.241 nan 8.280 nan 0.000 0.492 191 R N 0.427 120.729 120.500 -0.330 0.000 2.170 191 R HA -0.216 4.124 4.340 0.000 0.000 0.242 191 R C 2.144 178.238 176.300 -0.344 0.000 1.145 191 R CA 1.534 57.357 56.100 -0.463 0.000 0.984 191 R CB -1.480 28.706 30.300 -0.190 0.000 0.869 191 R HN 0.592 nan 8.270 nan 0.000 0.455 192 F N 0.333 120.171 119.950 -0.187 0.000 2.111 192 F HA -0.304 4.223 4.527 0.000 0.000 0.300 192 F C 1.864 177.620 175.800 -0.074 0.000 1.088 192 F CA 1.884 59.818 58.000 -0.110 0.000 1.243 192 F CB -0.824 38.151 39.000 -0.042 0.000 0.996 192 F HN 0.080 nan 8.300 nan 0.000 0.483 193 A N 0.447 122.589 122.820 -1.130 0.000 1.972 193 A HA -0.011 4.309 4.320 0.000 0.000 0.219 193 A C 2.494 179.601 177.584 -0.795 0.000 1.169 193 A CA 1.538 53.009 52.037 -0.943 0.000 0.635 193 A CB -1.824 16.799 19.000 -0.630 0.000 0.810 193 A HN 0.577 nan 8.150 nan 0.000 0.446 194 G N -1.061 107.299 108.800 -0.734 0.000 2.422 194 G HA2 -0.178 3.782 3.960 0.000 0.000 0.218 194 G HA3 -0.178 3.782 3.960 0.000 0.000 0.218 194 G C 1.549 176.218 174.900 -0.385 0.000 1.140 194 G CA 0.848 45.559 45.100 -0.649 0.000 0.775 194 G HN 0.635 nan 8.290 nan 0.000 0.545 195 Q N -0.691 118.940 119.800 -0.282 0.000 2.096 195 Q HA 0.101 4.441 4.340 0.000 0.000 0.204 195 Q C 0.701 176.709 176.000 0.013 0.000 0.982 195 Q CA 1.137 56.869 55.803 -0.120 0.000 0.850 195 Q CB -0.230 28.464 28.738 -0.073 0.000 0.901 195 Q HN 0.642 nan 8.270 nan 0.000 0.422 196 L N -6.758 114.564 121.223 0.165 0.000 2.992 196 L HA 0.413 4.753 4.340 0.000 0.000 0.252 196 L C -3.092 173.733 176.870 -0.075 0.000 0.983 196 L CA -2.054 52.879 54.840 0.154 0.000 1.005 196 L CB 1.191 43.254 42.059 0.007 0.000 1.506 196 L HN -0.353 nan 8.230 nan 0.000 0.414 197 P HA 0.257 nan 4.420 nan 0.000 0.269 197 P C -0.989 176.103 177.300 -0.347 0.000 1.252 197 P CA 0.259 62.877 63.100 -0.803 0.000 0.780 197 P CB 0.857 32.145 31.700 -0.688 0.000 0.829 198 Q N 0.965 120.614 119.800 -0.251 0.000 2.298 198 Q HA 0.425 4.765 4.340 0.000 0.000 0.181 198 Q C 0.078 176.029 176.000 -0.083 0.000 1.004 198 Q CA -0.719 55.042 55.803 -0.070 0.000 1.050 198 Q CB 0.686 29.484 28.738 0.100 0.000 1.254 198 Q HN 0.246 nan 8.270 nan 0.000 0.531 199 S N 0.169 115.863 115.700 -0.011 0.000 2.438 199 S HA 0.225 4.695 4.470 0.000 0.000 0.293 199 S C -1.987 172.623 174.600 0.016 0.000 1.141 199 S CA -1.806 56.385 58.200 -0.014 0.000 1.080 199 S CB 0.724 63.916 63.200 -0.012 0.000 0.978 199 S HN 0.262 nan 8.310 nan 0.000 0.479 200 P HA -0.200 nan 4.420 nan 0.000 0.218 200 P C 0.331 177.648 177.300 0.027 0.000 1.154 200 P CA 1.653 64.772 63.100 0.031 0.000 0.872 200 P CB -0.155 31.559 31.700 0.024 0.000 0.790 201 D N -1.641 118.765 120.400 0.011 0.000 2.323 201 D HA 0.030 4.670 4.640 0.000 0.000 0.239 201 D C 0.136 176.432 176.300 -0.006 0.000 1.129 201 D CA -0.276 53.726 54.000 0.002 0.000 0.865 201 D CB -0.435 40.362 40.800 -0.004 0.000 0.913 201 D HN 0.154 nan 8.370 nan 0.000 0.517 202 S N -1.279 114.421 115.700 0.000 0.000 2.654 202 S HA 0.280 4.750 4.470 0.000 0.000 0.283 202 S C 1.653 176.233 174.600 -0.033 0.000 1.180 202 S CA -0.221 57.972 58.200 -0.012 0.000 1.021 202 S CB 1.433 64.637 63.200 0.006 0.000 1.018 202 S HN 0.221 nan 8.310 nan 0.000 0.532 203 T N 0.429 114.951 114.554 -0.053 0.000 2.680 203 T HA -0.258 4.092 4.350 0.000 0.000 0.268 203 T C 1.910 176.546 174.700 -0.105 0.000 1.033 203 T CA 1.741 63.792 62.100 -0.082 0.000 1.152 203 T CB -0.807 68.013 68.868 -0.081 0.000 0.859 203 T HN 0.565 nan 8.240 nan 0.000 0.452 204 M N 1.046 120.566 119.600 -0.133 0.000 2.163 204 M HA -0.128 4.352 4.480 0.000 0.000 0.258 204 M C 2.589 178.750 176.300 -0.231 0.000 1.071 204 M CA 1.700 56.832 55.300 -0.281 0.000 1.093 204 M CB -1.487 30.886 32.600 -0.378 0.000 1.285 204 M HN 0.258 nan 8.290 nan 0.000 0.420 205 V N -0.012 119.839 119.914 -0.104 0.000 2.282 205 V HA -0.277 3.843 4.120 0.000 0.000 0.249 205 V C 2.529 178.622 176.094 -0.000 0.000 1.057 205 V CA 2.210 64.504 62.300 -0.011 0.000 1.032 205 V CB -1.229 30.627 31.823 0.055 0.000 0.645 205 V HN 0.445 nan 8.190 nan 0.000 0.447 206 S N 0.602 116.285 115.700 -0.028 0.000 2.359 206 S HA -0.288 4.182 4.470 0.000 0.000 0.222 206 S C 2.275 176.852 174.600 -0.037 0.000 1.038 206 S CA 2.464 60.637 58.200 -0.045 0.000 1.051 206 S CB -0.746 62.387 63.200 -0.112 0.000 0.944 206 S HN 0.909 nan 8.310 nan 0.000 0.433 207 T N 1.309 115.822 114.554 -0.068 0.000 2.665 207 T HA -0.115 4.235 4.350 0.000 0.000 0.268 207 T C 1.738 176.478 174.700 0.067 0.000 1.035 207 T CA 1.668 63.760 62.100 -0.014 0.000 1.151 207 T CB -0.883 67.999 68.868 0.023 0.000 0.862 207 T HN 0.385 nan 8.240 nan 0.000 0.438 208 I N 0.990 121.567 120.570 0.012 0.000 2.226 208 I HA -0.086 4.084 4.170 0.000 0.000 0.245 208 I C 3.217 179.419 176.117 0.142 0.000 1.100 208 I CA 1.323 62.644 61.300 0.035 0.000 1.374 208 I CB -0.420 37.566 38.000 -0.023 0.000 1.057 208 I HN 0.137 nan 8.210 nan 0.000 0.413 209 R N -0.045 120.549 120.500 0.157 0.000 2.091 209 R HA -0.234 4.106 4.340 0.000 0.000 0.238 209 R C 2.264 178.750 176.300 0.309 0.000 1.136 209 R CA 2.025 58.253 56.100 0.213 0.000 0.959 209 R CB -0.476 29.933 30.300 0.183 0.000 0.856 209 R HN 0.570 nan 8.270 nan 0.000 0.437 210 W N 1.305 122.645 121.300 0.067 0.000 2.381 210 W HA -0.148 4.512 4.660 0.000 0.000 0.301 210 W C 1.570 178.164 176.519 0.125 0.000 1.205 210 W CA 1.050 58.440 57.345 0.073 0.000 1.285 210 W CB -0.138 29.334 29.460 0.020 0.000 1.133 210 W HN 0.091 nan 8.180 nan 0.000 0.521 211 L N 0.376 121.845 121.223 0.409 0.000 2.081 211 L HA -0.291 4.049 4.340 0.000 0.000 0.212 211 L C 2.684 179.811 176.870 0.429 0.000 1.080 211 L CA 1.602 56.651 54.840 0.348 0.000 0.754 211 L CB -1.151 41.045 42.059 0.228 0.000 0.893 211 L HN -0.140 nan 8.230 nan 0.000 0.433 212 S N -0.767 115.151 115.700 0.363 0.000 2.383 212 S HA -0.105 4.365 4.470 0.000 0.000 0.227 212 S C 2.137 176.980 174.600 0.406 0.000 1.026 212 S CA 1.090 59.550 58.200 0.434 0.000 0.981 212 S CB -0.101 63.343 63.200 0.406 0.000 0.818 212 S HN 0.490 nan 8.310 nan 0.000 0.472 213 A N 1.674 124.644 122.820 0.249 0.000 1.898 213 A HA -0.045 4.275 4.320 0.000 0.000 0.216 213 A C 1.886 179.589 177.584 0.199 0.000 1.181 213 A CA 1.157 53.275 52.037 0.136 0.000 0.620 213 A CB -0.557 18.429 19.000 -0.023 0.000 0.819 213 A HN 0.460 nan 8.150 nan 0.000 0.442 214 I N -1.933 118.771 120.570 0.223 0.000 2.226 214 I HA -0.212 3.958 4.170 0.000 0.000 0.245 214 I C 2.224 178.720 176.117 0.631 0.000 1.100 214 I CA 0.652 62.147 61.300 0.325 0.000 1.374 214 I CB -1.700 36.445 38.000 0.241 0.000 1.057 214 I HN 0.727 nan 8.210 nan 0.000 0.413 215 W N 1.303 122.969 121.300 0.610 0.000 2.379 215 W HA -0.256 4.404 4.660 0.000 0.000 0.307 215 W C 2.661 179.451 176.519 0.453 0.000 1.200 215 W CA 1.246 58.891 57.345 0.499 0.000 1.297 215 W CB -0.887 28.644 29.460 0.119 0.000 1.140 215 W HN 0.090 nan 8.180 nan 0.000 0.507 216 F N 1.098 120.999 119.950 -0.082 0.000 2.069 216 F HA -0.083 4.444 4.527 0.000 0.000 0.298 216 F C 2.394 178.089 175.800 -0.174 0.000 1.113 216 F CA 2.869 60.698 58.000 -0.285 0.000 1.214 216 F CB -0.942 37.994 39.000 -0.105 0.000 0.978 216 F HN -0.085 nan 8.300 nan 0.000 0.474 217 G N -1.336 107.569 108.800 0.176 0.000 2.432 217 G HA2 -0.204 3.756 3.960 0.000 0.000 0.219 217 G HA3 -0.204 3.756 3.960 0.000 0.000 0.219 217 G C 1.793 176.703 174.900 0.017 0.000 1.135 217 G CA 0.907 46.043 45.100 0.059 0.000 0.767 217 G HN 0.425 nan 8.290 nan 0.000 0.550 218 S N -0.004 115.782 115.700 0.144 0.000 2.338 218 S HA -0.080 4.390 4.470 0.000 0.000 0.218 218 S C 2.216 176.770 174.600 -0.077 0.000 1.032 218 S CA 1.043 59.394 58.200 0.251 0.000 0.999 218 S CB -0.362 63.205 63.200 0.613 0.000 0.905 218 S HN 0.279 nan 8.310 nan 0.000 0.439 219 L N 1.735 122.735 121.223 -0.373 0.000 2.034 219 L HA -0.245 4.095 4.340 0.000 0.000 0.217 219 L C 2.538 178.989 176.870 -0.699 0.000 1.077 219 L CA 2.592 56.877 54.840 -0.925 0.000 0.769 219 L CB -1.254 40.194 42.059 -1.019 0.000 0.890 219 L HN 0.560 nan 8.230 nan 0.000 0.435 220 T N -4.217 109.965 114.554 -0.620 0.000 2.857 220 T HA 0.218 4.568 4.350 0.000 0.000 0.266 220 T C 1.625 176.105 174.700 -0.366 0.000 1.048 220 T CA 1.104 62.885 62.100 -0.531 0.000 1.139 220 T CB -0.248 68.234 68.868 -0.644 0.000 0.874 220 T HN 0.707 nan 8.240 nan 0.000 0.455 221 G N 1.255 109.897 108.800 -0.262 0.000 2.391 221 G HA2 -0.239 3.721 3.960 0.000 0.000 0.204 221 G HA3 -0.239 3.721 3.960 0.000 0.000 0.204 221 G C 0.988 175.845 174.900 -0.070 0.000 1.012 221 G CA 0.368 45.374 45.100 -0.157 0.000 0.651 221 G HN 0.523 nan 8.290 nan 0.000 0.494 222 R N 0.401 120.842 120.500 -0.098 0.000 2.241 222 R HA 0.311 4.651 4.340 0.000 0.000 0.224 222 R C 0.608 176.929 176.300 0.035 0.000 1.101 222 R CA 0.914 56.984 56.100 -0.050 0.000 0.995 222 R CB -0.366 29.911 30.300 -0.038 0.000 0.870 222 R HN 0.421 nan 8.270 nan 0.000 0.463 223 L N 0.557 121.828 121.223 0.080 0.000 2.342 223 L HA 0.427 4.767 4.340 0.000 0.000 0.271 223 L C -0.731 176.255 176.870 0.194 0.000 1.008 223 L CA -0.593 54.335 54.840 0.145 0.000 0.818 223 L CB 2.082 44.262 42.059 0.202 0.000 1.296 223 L HN 0.354 nan 8.230 nan 0.000 0.427 224 N N -0.829 117.910 118.700 0.064 0.000 3.465 224 N HA 0.170 4.910 4.740 0.000 0.000 0.244 224 N C 0.141 175.100 175.510 -0.919 0.000 1.454 224 N CA -0.922 52.015 53.050 -0.189 0.000 0.865 224 N CB 0.473 38.981 38.487 0.036 0.000 1.439 224 N HN 0.362 nan 8.380 nan 0.000 0.480 225 R N -0.469 119.398 120.500 -1.055 0.000 2.140 225 R HA -0.154 4.186 4.340 0.000 0.000 0.250 225 R C 0.514 176.557 176.300 -0.429 0.000 1.150 225 R CA 2.420 58.044 56.100 -0.793 0.000 0.966 225 R CB -1.172 28.900 30.300 -0.381 0.000 0.869 225 R HN 0.510 nan 8.270 nan 0.000 0.445 226 S N 0.180 115.711 115.700 -0.282 0.000 2.501 226 S HA 0.118 4.588 4.470 0.000 0.000 0.220 226 S C 0.466 175.017 174.600 -0.083 0.000 0.997 226 S CA 0.204 58.311 58.200 -0.155 0.000 0.919 226 S CB 0.189 63.319 63.200 -0.116 0.000 0.778 226 S HN 0.347 nan 8.310 nan 0.000 0.523 227 R N 2.097 122.550 120.500 -0.079 0.000 2.734 227 R HA 0.224 4.564 4.340 0.000 0.000 0.268 227 R C -0.960 175.375 176.300 0.059 0.000 1.785 227 R CA -0.164 56.001 56.100 0.108 0.000 1.461 227 R CB 1.133 31.473 30.300 0.067 0.000 1.308 227 R HN 0.222 nan 8.270 nan 0.000 0.586 228 T N -2.366 112.203 114.554 0.026 0.000 2.895 228 T HA 0.274 4.624 4.350 0.000 0.000 0.283 228 T C 0.381 175.130 174.700 0.081 0.000 1.014 228 T CA -0.634 61.484 62.100 0.031 0.000 1.037 228 T CB 1.522 70.348 68.868 -0.069 0.000 1.006 228 T HN 0.389 nan 8.240 nan 0.000 0.468 229 C N 3.688 123.079 119.300 0.152 0.000 2.484 229 C HA 0.417 4.877 4.460 0.000 0.000 0.494 229 C C 0.764 175.964 174.990 0.350 0.000 1.052 229 C CA -0.378 58.747 59.018 0.179 0.000 1.307 229 C CB -2.787 25.009 27.740 0.093 0.000 1.464 229 C HN 1.127 nan 8.230 nan 0.000 0.564 230 N N 1.657 120.472 118.700 0.193 0.000 2.725 230 N HA -0.131 4.609 4.740 0.000 0.000 0.256 230 N C 0.946 176.387 175.510 -0.115 0.000 1.087 230 N CA 1.083 54.230 53.050 0.162 0.000 0.690 230 N CB -0.969 37.748 38.487 0.383 0.000 0.891 230 N HN 1.002 nan 8.380 nan 0.000 0.553 231 G N -0.891 107.638 108.800 -0.452 0.000 2.609 231 G HA2 -0.400 3.560 3.960 0.000 0.000 0.235 231 G HA3 -0.400 3.560 3.960 0.000 0.000 0.235 231 G C 0.328 175.034 174.900 -0.323 0.000 1.177 231 G CA 0.379 44.954 45.100 -0.874 0.000 0.707 231 G HN 0.442 nan 8.290 nan 0.000 0.513 232 F N 1.779 121.882 119.950 0.254 0.000 2.612 232 F HA 0.492 5.019 4.527 0.000 0.000 0.389 232 F C 0.689 176.638 175.800 0.248 0.000 1.055 232 F CA 1.177 59.337 58.000 0.267 0.000 1.232 232 F CB -0.260 38.918 39.000 0.298 0.000 1.044 232 F HN 0.669 nan 8.300 nan 0.000 0.560 233 Y N 0.838 121.171 120.300 0.055 0.000 2.721 233 Y HA 0.431 4.981 4.550 0.000 0.000 0.357 233 Y C -1.978 173.860 175.900 -0.103 0.000 1.183 233 Y CA -2.464 55.641 58.100 0.008 0.000 1.231 233 Y CB 0.054 38.570 38.460 0.094 0.000 1.390 233 Y HN 0.269 nan 8.280 nan 0.000 0.488 234 F N 2.696 122.506 119.950 -0.234 0.000 2.427 234 F HA 0.351 4.878 4.527 0.000 0.000 0.352 234 F C 0.648 176.342 175.800 -0.176 0.000 1.100 234 F CA -0.069 57.796 58.000 -0.225 0.000 1.191 234 F CB 1.010 40.022 39.000 0.019 0.000 1.128 234 F HN 0.436 nan 8.300 nan 0.000 0.533 235 E N 3.449 123.634 120.200 -0.025 0.000 2.146 235 E HA 0.148 4.498 4.350 0.000 0.000 0.282 235 E C -0.421 176.290 176.600 0.185 0.000 0.989 235 E CA -0.480 56.041 56.400 0.202 0.000 0.799 235 E CB 0.640 30.425 29.700 0.143 0.000 1.088 235 E HN 0.432 nan 8.360 nan 0.000 0.397 236 F N 3.039 123.104 119.950 0.193 0.000 2.726 236 F HA 0.058 4.585 4.527 0.000 0.000 0.296 236 F C 1.750 177.629 175.800 0.131 0.000 1.250 236 F CA 0.639 58.742 58.000 0.170 0.000 1.434 236 F CB -0.998 38.103 39.000 0.169 0.000 1.043 236 F HN 0.734 nan 8.300 nan 0.000 0.508 237 A N -0.391 122.536 122.820 0.178 0.000 1.293 237 A HA -0.380 3.940 4.320 0.000 0.000 0.306 237 A C 1.231 178.883 177.584 0.113 0.000 3.208 237 A CA 1.958 54.067 52.037 0.120 0.000 1.094 237 A CB -1.254 17.801 19.000 0.092 0.000 1.469 237 A HN 0.389 nan 8.150 nan 0.000 0.722 238 K N 1.284 121.767 120.400 0.137 0.000 2.316 238 K HA 0.467 4.787 4.320 0.000 0.000 0.267 238 K C -2.845 173.851 176.600 0.160 0.000 1.025 238 K CA -1.661 54.692 56.287 0.110 0.000 0.896 238 K CB 1.920 34.468 32.500 0.080 0.000 1.124 238 K HN 0.490 nan 8.250 nan 0.000 0.451 239 P HA 0.017 nan 4.420 nan 0.000 0.280 239 P C 0.150 177.598 177.300 0.247 0.000 1.244 239 P CA 0.228 63.450 63.100 0.204 0.000 0.784 239 P CB 1.441 33.181 31.700 0.068 0.000 0.913 240 A N 2.313 125.288 122.820 0.258 0.000 3.408 240 A HA -0.230 4.090 4.320 0.000 0.000 0.269 240 A C 0.414 178.081 177.584 0.138 0.000 1.124 240 A CA 1.250 53.391 52.037 0.172 0.000 0.999 240 A CB -2.647 16.480 19.000 0.212 0.000 1.067 240 A HN 0.534 nan 8.150 nan 0.000 0.815 241 L N -0.566 120.753 121.223 0.159 0.000 2.397 241 L HA 0.283 4.623 4.340 0.000 0.000 0.271 241 L C 1.633 178.616 176.870 0.188 0.000 1.148 241 L CA -0.358 54.590 54.840 0.179 0.000 0.825 241 L CB 0.256 42.407 42.059 0.152 0.000 1.117 241 L HN 0.308 nan 8.230 nan 0.000 0.456 242 N N 1.366 120.189 118.700 0.204 0.000 2.073 242 N HA -0.161 4.579 4.740 0.000 0.000 0.199 242 N C -1.817 173.817 175.510 0.207 0.000 1.023 242 N CA 1.493 54.657 53.050 0.190 0.000 0.880 242 N CB -1.405 37.181 38.487 0.166 0.000 1.052 242 N HN 0.503 nan 8.380 nan 0.000 0.449 243 P HA 0.233 nan 4.420 nan 0.000 0.274 243 P C -1.514 175.904 177.300 0.196 0.000 1.504 243 P CA -0.146 63.070 63.100 0.193 0.000 1.011 243 P CB 0.464 32.275 31.700 0.185 0.000 1.366 244 D N 1.940 122.479 120.400 0.231 0.000 2.855 244 D HA 0.211 4.851 4.640 0.000 0.000 0.241 244 D C -0.878 175.604 176.300 0.303 0.000 1.277 244 D CA -0.599 53.578 54.000 0.294 0.000 0.918 244 D CB 1.425 42.456 40.800 0.385 0.000 1.462 244 D HN 0.017 nan 8.370 nan 0.000 0.559 245 Q N 0.594 120.501 119.800 0.177 0.000 2.342 245 Q HA 0.680 5.020 4.340 0.000 0.000 0.267 245 Q C -0.978 174.934 176.000 -0.146 0.000 1.038 245 Q CA -0.883 54.942 55.803 0.037 0.000 0.832 245 Q CB 2.657 31.425 28.738 0.050 0.000 1.323 245 Q HN 0.696 nan 8.270 nan 0.000 0.448 246 A N 2.433 125.051 122.820 -0.336 0.000 2.260 246 A HA 0.600 4.920 4.320 0.000 0.000 0.308 246 A C -0.491 177.039 177.584 -0.090 0.000 1.254 246 A CA -0.457 51.253 52.037 -0.545 0.000 0.874 246 A CB 0.461 18.869 19.000 -0.988 0.000 1.153 246 A HN 0.374 nan 8.150 nan 0.000 0.527 247 V N 3.665 123.655 119.914 0.127 0.000 2.448 247 V HA 0.339 4.459 4.120 0.000 0.000 0.295 247 V C -0.275 175.947 176.094 0.215 0.000 1.025 247 V CA -0.658 61.766 62.300 0.207 0.000 0.859 247 V CB 1.286 33.167 31.823 0.096 0.000 0.988 247 V HN 0.822 nan 8.190 nan 0.000 0.431 248 L N 4.773 126.100 121.223 0.174 0.000 2.319 248 L HA 0.452 4.792 4.340 0.000 0.000 0.280 248 L C 0.062 176.876 176.870 -0.092 0.000 1.099 248 L CA 0.564 55.321 54.840 -0.137 0.000 0.828 248 L CB 0.551 42.555 42.059 -0.091 0.000 1.150 248 L HN 0.719 nan 8.230 nan 0.000 0.442 249 K N 4.316 124.557 120.400 -0.266 0.000 2.270 249 K HA 0.231 4.551 4.320 0.000 0.000 0.255 249 K C -1.625 175.000 176.600 0.041 0.000 0.936 249 K CA -0.683 55.550 56.287 -0.091 0.000 0.809 249 K CB 0.978 33.417 32.500 -0.101 0.000 1.131 249 K HN 0.689 nan 8.250 nan 0.000 0.427 250 W N 5.160 126.390 121.300 -0.116 0.000 2.292 250 W HA 0.272 4.932 4.660 0.000 0.000 0.352 250 W C -0.613 175.876 176.519 -0.049 0.000 0.962 250 W CA -0.491 56.733 57.345 -0.201 0.000 1.496 250 W CB 0.284 29.499 29.460 -0.408 0.000 1.381 250 W HN 0.590 nan 8.180 nan 0.000 0.363 251 N N 5.021 123.643 118.700 -0.130 0.000 3.124 251 N HA -0.065 4.675 4.740 0.000 0.000 0.284 251 N C -0.018 175.176 175.510 -0.527 0.000 1.209 251 N CA -0.173 52.750 53.050 -0.212 0.000 1.149 251 N CB 0.036 38.465 38.487 -0.096 0.000 1.434 251 N HN 0.385 nan 8.380 nan 0.000 0.529 252 D N 0.869 120.726 120.400 -0.906 0.000 2.563 252 D HA -0.008 4.632 4.640 0.000 0.000 0.229 252 D C 1.098 177.145 176.300 -0.421 0.000 1.159 252 D CA 1.057 54.512 54.000 -0.908 0.000 0.869 252 D CB 0.792 41.077 40.800 -0.858 0.000 1.203 252 D HN 0.519 nan 8.370 nan 0.000 0.478 253 G N 1.645 110.259 108.800 -0.310 0.000 2.979 253 G HA2 -0.090 3.870 3.960 0.000 0.000 0.238 253 G HA3 -0.090 3.870 3.960 0.000 0.000 0.238 253 G C 0.145 174.973 174.900 -0.121 0.000 1.805 253 G CA 0.601 45.600 45.100 -0.167 0.000 1.389 253 G HN 1.327 nan 8.290 nan 0.000 0.517 254 A N 1.826 124.579 122.820 -0.111 0.000 2.770 254 A HA 0.586 4.906 4.320 0.000 0.000 0.292 254 A C 0.733 178.299 177.584 -0.031 0.000 1.604 254 A CA 0.601 52.607 52.037 -0.053 0.000 1.271 254 A CB -0.608 18.360 19.000 -0.053 0.000 1.075 254 A HN 0.502 nan 8.150 nan 0.000 0.573 255 R N 2.006 122.492 120.500 -0.024 0.000 2.229 255 R HA 0.493 4.833 4.340 0.000 0.000 0.332 255 R C 0.438 176.708 176.300 -0.050 0.000 0.989 255 R CA -0.187 55.899 56.100 -0.023 0.000 0.842 255 R CB 1.561 31.843 30.300 -0.032 0.000 1.119 255 R HN 0.718 nan 8.270 nan 0.000 0.456 256 A N 2.553 125.334 122.820 -0.065 0.000 2.520 256 A HA 0.334 4.654 4.320 0.000 0.000 0.235 256 A C 0.356 177.746 177.584 -0.324 0.000 1.065 256 A CA -0.096 51.755 52.037 -0.310 0.000 0.764 256 A CB 0.214 19.106 19.000 -0.180 0.000 1.002 256 A HN 0.820 nan 8.150 nan 0.000 0.502 257 A N 3.355 125.847 122.820 -0.547 0.000 2.440 257 A HA 0.542 4.862 4.320 0.000 0.000 0.251 257 A C -2.185 175.286 177.584 -0.189 0.000 1.089 257 A CA -1.261 50.571 52.037 -0.341 0.000 0.779 257 A CB -0.489 18.240 19.000 -0.452 0.000 1.022 257 A HN 0.644 nan 8.150 nan 0.000 0.492 258 P HA 0.178 nan 4.420 nan 0.000 0.264 258 P C -2.334 174.943 177.300 -0.039 0.000 1.229 258 P CA -0.740 62.338 63.100 -0.038 0.000 0.780 258 P CB -0.181 31.515 31.700 -0.006 0.000 0.808 259 P HA 0.066 nan 4.420 nan 0.000 0.271 259 P C -0.437 176.863 177.300 -0.000 0.000 1.233 259 P CA -0.297 62.792 63.100 -0.018 0.000 0.789 259 P CB 0.617 32.310 31.700 -0.011 0.000 0.951 260 A N 1.409 124.229 122.820 0.000 0.000 2.457 260 A HA 0.464 4.784 4.320 0.000 0.000 0.298 260 A C 1.418 179.009 177.584 0.011 0.000 1.288 260 A CA 0.423 52.464 52.037 0.006 0.000 0.956 260 A CB -1.249 17.754 19.000 0.005 0.000 1.135 260 A HN 0.758 nan 8.150 nan 0.000 0.535 261 A N 1.675 124.504 122.820 0.016 0.000 2.072 261 A HA 0.067 4.387 4.320 0.000 0.000 0.230 261 A C 1.220 178.821 177.584 0.028 0.000 0.398 261 A CA 2.444 54.493 52.037 0.021 0.000 1.102 261 A CB -1.795 17.215 19.000 0.016 0.000 1.440 261 A HN 2.959 nan 8.150 nan 0.000 0.705 262 A N -2.744 120.091 122.820 0.024 0.000 2.517 262 A HA 0.616 4.936 4.320 0.000 0.000 0.296 262 A C -0.951 176.639 177.584 0.009 0.000 0.983 262 A CA 0.343 52.395 52.037 0.026 0.000 0.634 262 A CB 0.271 19.289 19.000 0.029 0.000 1.341 262 A HN 1.032 nan 8.150 nan 0.000 0.438 263 Q N 0.021 119.820 119.800 -0.001 0.000 2.372 263 Q HA 0.719 5.059 4.340 0.000 0.000 0.273 263 Q C -0.947 175.013 176.000 -0.067 0.000 1.078 263 Q CA -0.630 55.156 55.803 -0.029 0.000 0.806 263 Q CB 2.332 31.049 28.738 -0.035 0.000 1.332 263 Q HN 0.882 nan 8.270 nan 0.000 0.435 264 S N 0.892 116.533 115.700 -0.097 0.000 2.547 264 S HA 0.809 5.279 4.470 0.000 0.000 0.281 264 S C -1.413 173.056 174.600 -0.219 0.000 1.118 264 S CA -0.246 57.838 58.200 -0.193 0.000 0.947 264 S CB 1.504 64.625 63.200 -0.133 0.000 1.053 264 S HN 0.514 nan 8.310 nan 0.000 0.482 265 S N 1.758 117.225 115.700 -0.388 0.000 2.588 265 S HA 0.630 5.100 4.470 0.000 0.000 0.269 265 S C -2.160 172.196 174.600 -0.407 0.000 1.157 265 S CA -0.542 57.476 58.200 -0.302 0.000 0.824 265 S CB 0.897 63.981 63.200 -0.193 0.000 1.126 265 S HN 0.661 nan 8.310 nan 0.000 0.464 266 Y N 1.284 121.536 120.300 -0.081 0.000 2.429 266 Y HA 0.764 5.314 4.550 0.000 0.000 0.342 266 Y C 0.096 175.965 175.900 -0.052 0.000 1.004 266 Y CA -0.871 57.221 58.100 -0.014 0.000 1.075 266 Y CB 1.255 39.755 38.460 0.068 0.000 1.214 266 Y HN 0.604 nan 8.280 nan 0.000 0.455 267 I N -0.182 120.495 120.570 0.178 0.000 2.865 267 I HA 0.779 4.949 4.170 0.000 0.000 0.302 267 I C -1.150 175.051 176.117 0.141 0.000 1.140 267 I CA -1.220 60.143 61.300 0.105 0.000 1.021 267 I CB 2.707 40.726 38.000 0.031 0.000 1.233 267 I HN 0.531 nan 8.210 nan 0.000 0.427 268 R N 3.188 123.748 120.500 0.100 0.000 2.533 268 R HA 0.516 4.856 4.340 0.000 0.000 0.288 268 R C -1.785 174.551 176.300 0.059 0.000 1.039 268 R CA -0.558 55.583 56.100 0.067 0.000 0.909 268 R CB 1.917 32.227 30.300 0.017 0.000 1.195 268 R HN 0.976 nan 8.270 nan 0.000 0.438 269 C N 7.559 126.900 119.300 0.068 0.000 2.289 269 C HA 0.310 4.770 4.460 0.000 0.000 0.340 269 C C 1.366 176.432 174.990 0.126 0.000 1.152 269 C CA -0.704 58.397 59.018 0.139 0.000 1.650 269 C CB -1.563 26.326 27.740 0.248 0.000 2.203 269 C HN 0.778 nan 8.230 nan 0.000 0.511 270 I N 3.919 124.523 120.570 0.057 0.000 3.731 270 I HA 0.316 4.486 4.170 0.000 0.000 0.316 270 I C 0.379 176.652 176.117 0.260 0.000 1.395 270 I CA 0.568 61.898 61.300 0.049 0.000 1.294 270 I CB -0.423 37.477 38.000 -0.167 0.000 1.238 270 I HN 0.465 nan 8.210 nan 0.000 0.437 271 S N 1.497 117.504 115.700 0.512 0.000 2.571 271 S HA 0.548 5.018 4.470 0.000 0.000 0.284 271 S C -1.992 172.982 174.600 0.622 0.000 1.128 271 S CA -1.187 57.384 58.200 0.618 0.000 0.970 271 S CB 1.754 65.381 63.200 0.712 0.000 1.039 271 S HN 0.035 nan 8.310 nan 0.000 0.485 272 P HA -0.157 nan 4.420 nan 0.000 0.219 272 P C 1.167 178.442 177.300 -0.042 0.000 1.144 272 P CA 0.966 64.184 63.100 0.196 0.000 0.806 272 P CB -0.131 31.741 31.700 0.287 0.000 0.771 273 H N -0.678 118.491 119.070 0.166 0.000 2.518 273 H HA -0.122 4.434 4.556 0.000 0.000 0.289 273 H C 1.611 176.967 175.328 0.046 0.000 1.051 273 H CA 1.224 57.346 56.048 0.125 0.000 1.280 273 H CB -0.409 29.479 29.762 0.211 0.000 1.380 273 H HN 0.389 nan 8.280 nan 0.000 0.566 274 W N 1.258 122.733 121.300 0.293 0.000 2.468 274 W HA -0.114 4.546 4.660 0.000 0.000 0.262 274 W C 1.173 177.746 176.519 0.089 0.000 1.241 274 W CA 0.297 57.770 57.345 0.214 0.000 1.232 274 W CB -0.568 29.017 29.460 0.208 0.000 1.124 274 W HN 0.230 nan 8.180 nan 0.000 0.597 275 Q N 0.114 119.203 119.800 -1.184 0.000 2.297 275 Q HA -0.169 4.171 4.340 0.000 0.000 0.208 275 Q C 1.080 176.653 176.000 -0.711 0.000 0.981 275 Q CA 1.286 56.444 55.803 -1.074 0.000 0.876 275 Q CB -0.403 27.731 28.738 -1.006 0.000 0.921 275 Q HN 0.600 nan 8.270 nan 0.000 0.446 276 H N -0.938 117.886 119.070 -0.410 0.000 2.512 276 H HA 0.191 4.747 4.556 0.000 0.000 0.276 276 H C 0.145 175.417 175.328 -0.093 0.000 1.126 276 H CA -0.012 55.853 56.048 -0.305 0.000 1.060 276 H CB 0.961 30.472 29.762 -0.418 0.000 1.646 276 H HN 0.022 nan 8.280 nan 0.000 0.571 277 Q N 1.736 121.596 119.800 0.100 0.000 2.773 277 Q HA 0.118 4.458 4.340 0.000 0.000 0.373 277 Q C 1.235 177.359 176.000 0.206 0.000 0.940 277 Q CA -0.368 55.566 55.803 0.219 0.000 1.015 277 Q CB 0.130 29.074 28.738 0.342 0.000 1.349 277 Q HN 0.502 nan 8.270 nan 0.000 0.413 278 I N -2.606 118.032 120.570 0.113 0.000 2.194 278 I HA -0.259 3.911 4.170 0.000 0.000 0.246 278 I C 1.665 177.836 176.117 0.091 0.000 1.093 278 I CA 1.226 62.568 61.300 0.070 0.000 1.355 278 I CB -0.996 37.005 38.000 0.001 0.000 1.046 278 I HN 0.060 nan 8.210 nan 0.000 0.413 279 V N 1.481 121.464 119.914 0.115 0.000 2.226 279 V HA -0.407 3.713 4.120 0.000 0.000 0.254 279 V C 2.723 178.839 176.094 0.037 0.000 1.065 279 V CA 2.740 65.096 62.300 0.094 0.000 1.039 279 V CB -1.182 30.789 31.823 0.247 0.000 0.653 279 V HN 0.572 nan 8.190 nan 0.000 0.450 280 E N -0.308 120.058 120.200 0.276 0.000 2.118 280 E HA -0.196 4.154 4.350 0.000 0.000 0.195 280 E C 2.137 178.883 176.600 0.243 0.000 0.992 280 E CA 1.684 58.280 56.400 0.327 0.000 0.804 280 E CB -0.295 29.736 29.700 0.552 0.000 0.741 280 E HN 0.583 nan 8.360 nan 0.000 0.458 281 V N 1.421 121.488 119.914 0.255 0.000 2.295 281 V HA -0.263 3.857 4.120 0.000 0.000 0.246 281 V C 2.423 178.609 176.094 0.153 0.000 1.049 281 V CA 1.821 64.275 62.300 0.256 0.000 1.024 281 V CB -0.899 31.114 31.823 0.316 0.000 0.648 281 V HN 0.294 nan 8.190 nan 0.000 0.447 282 A N 0.890 123.739 122.820 0.050 0.000 1.902 282 A HA -0.088 4.232 4.320 0.000 0.000 0.217 282 A C 2.466 179.968 177.584 -0.136 0.000 1.181 282 A CA 1.963 53.975 52.037 -0.043 0.000 0.623 282 A CB -1.410 17.541 19.000 -0.082 0.000 0.818 282 A HN 0.544 nan 8.150 nan 0.000 0.443 283 G N -0.219 108.453 108.800 -0.214 0.000 2.574 283 G HA2 -0.180 3.780 3.960 0.000 0.000 0.220 283 G HA3 -0.180 3.780 3.960 0.000 0.000 0.220 283 G C 1.758 176.333 174.900 -0.542 0.000 1.173 283 G CA 1.998 46.937 45.100 -0.268 0.000 0.772 283 G HN 0.938 nan 8.290 nan 0.000 0.585 284 A N -0.127 122.401 122.820 -0.487 0.000 1.929 284 A HA 0.218 4.538 4.320 0.000 0.000 0.216 284 A C 2.352 179.720 177.584 -0.360 0.000 1.176 284 A CA 1.608 53.211 52.037 -0.722 0.000 0.628 284 A CB -0.405 18.532 19.000 -0.104 0.000 0.816 284 A HN 0.431 nan 8.150 nan 0.000 0.444 285 L N -0.332 120.807 121.223 -0.140 0.000 1.990 285 L HA -0.212 4.128 4.340 0.000 0.000 0.213 285 L C 2.472 179.258 176.870 -0.140 0.000 1.072 285 L CA 2.648 57.423 54.840 -0.108 0.000 0.755 285 L CB -0.659 41.368 42.059 -0.053 0.000 0.889 285 L HN 0.541 nan 8.230 nan 0.000 0.432 286 M N -0.995 118.521 119.600 -0.141 0.000 2.110 286 M HA -0.322 4.158 4.480 0.000 0.000 0.257 286 M C 2.350 178.614 176.300 -0.060 0.000 1.071 286 M CA 2.877 58.131 55.300 -0.076 0.000 1.096 286 M CB -0.263 32.283 32.600 -0.091 0.000 1.300 286 M HN 0.612 nan 8.290 nan 0.000 0.411 287 S N -0.377 115.219 115.700 -0.173 0.000 2.368 287 S HA -0.157 4.313 4.470 0.000 0.000 0.224 287 S C 1.660 176.234 174.600 -0.043 0.000 1.029 287 S CA 0.895 59.036 58.200 -0.098 0.000 0.988 287 S CB -0.699 62.421 63.200 -0.133 0.000 0.838 287 S HN 0.537 nan 8.310 nan 0.000 0.462 288 Q N 1.644 121.380 119.800 -0.107 0.000 2.308 288 Q HA -0.017 4.323 4.340 0.000 0.000 0.209 288 Q C 2.302 178.306 176.000 0.008 0.000 0.985 288 Q CA 1.429 57.211 55.803 -0.035 0.000 0.881 288 Q CB -1.013 27.667 28.738 -0.095 0.000 0.917 288 Q HN 0.656 nan 8.270 nan 0.000 0.443 289 S N -0.153 115.546 115.700 -0.003 0.000 2.428 289 S HA -0.050 4.420 4.470 0.000 0.000 0.230 289 S C 2.104 176.806 174.600 0.169 0.000 1.014 289 S CA 0.741 58.959 58.200 0.030 0.000 0.957 289 S CB 0.001 63.212 63.200 0.018 0.000 0.784 289 S HN 0.187 nan 8.310 nan 0.000 0.499 290 V N 2.206 122.232 119.914 0.188 0.000 2.295 290 V HA -0.195 3.925 4.120 0.000 0.000 0.246 290 V C 2.509 178.725 176.094 0.204 0.000 1.049 290 V CA 2.129 64.557 62.300 0.214 0.000 1.024 290 V CB -1.784 30.135 31.823 0.161 0.000 0.648 290 V HN 0.509 nan 8.190 nan 0.000 0.447 291 T N 1.244 115.902 114.554 0.174 0.000 2.620 291 T HA -0.338 4.012 4.350 0.000 0.000 0.267 291 T C 2.096 176.984 174.700 0.312 0.000 1.044 291 T CA 2.043 64.256 62.100 0.188 0.000 1.161 291 T CB -0.809 68.160 68.868 0.168 0.000 0.862 291 T HN 0.612 nan 8.240 nan 0.000 0.438 292 A N 1.256 124.301 122.820 0.376 0.000 2.009 292 A HA -0.135 4.185 4.320 0.000 0.000 0.222 292 A C 2.576 180.474 177.584 0.523 0.000 1.175 292 A CA 2.281 54.573 52.037 0.426 0.000 0.651 292 A CB -1.078 18.017 19.000 0.159 0.000 0.815 292 A HN 0.675 nan 8.150 nan 0.000 0.459 293 V N -3.247 116.900 119.914 0.388 0.000 3.650 293 V HA 0.202 4.322 4.120 0.000 0.000 0.271 293 V C 0.788 176.981 176.094 0.165 0.000 1.281 293 V CA 0.830 63.283 62.300 0.254 0.000 1.120 293 V CB -1.210 30.749 31.823 0.228 0.000 0.856 293 V HN 0.617 nan 8.190 nan 0.000 0.443 294 T N -1.946 112.707 114.554 0.166 0.000 2.907 294 T HA 0.708 5.058 4.350 0.000 0.000 0.292 294 T C 0.179 174.916 174.700 0.061 0.000 1.043 294 T CA 0.066 62.227 62.100 0.102 0.000 1.003 294 T CB 1.662 70.583 68.868 0.089 0.000 1.084 294 T HN 0.423 nan 8.240 nan 0.000 0.483 295 G N 1.980 110.794 108.800 0.023 0.000 2.639 295 G HA2 0.470 4.430 3.960 0.000 0.000 0.312 295 G HA3 0.470 4.430 3.960 0.000 0.000 0.312 295 G C -0.147 174.719 174.900 -0.058 0.000 0.911 295 G CA -0.555 44.532 45.100 -0.022 0.000 1.410 295 G HN 0.795 nan 8.290 nan 0.000 0.469 296 L N 5.171 126.333 121.223 -0.103 0.000 2.584 296 L HA 0.221 4.561 4.340 0.000 0.000 0.272 296 L C -1.286 175.470 176.870 -0.190 0.000 1.195 296 L CA -0.773 53.949 54.840 -0.197 0.000 0.920 296 L CB 0.367 42.291 42.059 -0.225 0.000 1.173 296 L HN 0.332 nan 8.230 nan 0.000 0.489 297 P HA 0.444 nan 4.420 nan 0.000 0.282 297 P C -1.106 176.168 177.300 -0.043 0.000 1.259 297 P CA -0.278 62.773 63.100 -0.081 0.000 0.826 297 P CB 1.444 33.140 31.700 -0.007 0.000 1.064 298 A N 1.197 124.035 122.820 0.030 0.000 1.799 298 A HA -0.101 4.219 4.320 0.000 0.000 0.229 298 A C -0.045 177.671 177.584 0.220 0.000 1.331 298 A CA -0.143 51.959 52.037 0.108 0.000 0.677 298 A CB -2.380 16.691 19.000 0.119 0.000 1.174 298 A HN 0.457 nan 8.150 nan 0.000 0.240 299 L N 2.072 123.359 121.223 0.107 0.000 2.452 299 L HA 0.402 4.742 4.340 0.000 0.000 0.267 299 L C 0.942 177.842 176.870 0.050 0.000 1.188 299 L CA -0.226 54.652 54.840 0.063 0.000 0.821 299 L CB 0.493 42.548 42.059 -0.005 0.000 1.102 299 L HN 0.593 nan 8.230 nan 0.000 0.470 300 I N 1.131 121.672 120.570 -0.049 0.000 2.342 300 I HA 0.073 4.243 4.170 0.000 0.000 0.291 300 I C 0.217 176.290 176.117 -0.074 0.000 1.010 300 I CA -0.343 60.889 61.300 -0.113 0.000 1.308 300 I CB 1.256 39.094 38.000 -0.270 0.000 1.400 300 I HN 0.592 nan 8.210 nan 0.000 0.488 301 D N 4.336 124.706 120.400 -0.050 0.000 2.472 301 D HA -0.089 4.551 4.640 0.000 0.000 0.237 301 D C 1.123 177.390 176.300 -0.056 0.000 1.141 301 D CA 0.298 54.273 54.000 -0.041 0.000 0.875 301 D CB 1.000 41.785 40.800 -0.026 0.000 1.192 301 D HN 0.543 nan 8.370 nan 0.000 0.450 302 E N 2.931 123.103 120.200 -0.047 0.000 2.033 302 E HA -0.251 4.099 4.350 0.000 0.000 0.199 302 E C 1.852 178.413 176.600 -0.064 0.000 1.011 302 E CA 2.061 58.429 56.400 -0.054 0.000 0.815 302 E CB -0.429 29.245 29.700 -0.043 0.000 0.755 302 E HN 0.566 nan 8.360 nan 0.000 0.451 303 A N -0.272 122.515 122.820 -0.054 0.000 1.903 303 A HA -0.268 4.052 4.320 0.000 0.000 0.219 303 A C 2.404 179.945 177.584 -0.071 0.000 1.191 303 A CA 2.926 54.928 52.037 -0.057 0.000 0.638 303 A CB -1.579 17.396 19.000 -0.042 0.000 0.823 303 A HN 0.505 nan 8.150 nan 0.000 0.451 304 T N -1.564 112.950 114.554 -0.067 0.000 3.139 304 T HA 0.204 4.554 4.350 0.000 0.000 0.267 304 T C 0.514 175.156 174.700 -0.097 0.000 1.164 304 T CA 0.579 62.635 62.100 -0.074 0.000 1.075 304 T CB -0.628 68.201 68.868 -0.066 0.000 0.904 304 T HN 0.266 nan 8.240 nan 0.000 0.540 305 L N 1.922 123.077 121.223 -0.114 0.000 2.334 305 L HA 0.480 4.820 4.340 0.000 0.000 0.272 305 L C -2.140 174.600 176.870 -0.218 0.000 1.020 305 L CA -2.979 51.776 54.840 -0.143 0.000 0.812 305 L CB 1.177 43.164 42.059 -0.120 0.000 1.264 305 L HN -0.138 nan 8.230 nan 0.000 0.439 306 P HA -0.004 nan 4.420 nan 0.000 0.268 306 P C 0.383 177.286 177.300 -0.660 0.000 1.205 306 P CA -0.007 62.713 63.100 -0.633 0.000 0.771 306 P CB 1.156 32.247 31.700 -1.014 0.000 0.858 307 A N 4.713 127.199 122.820 -0.557 0.000 1.886 307 A HA -0.248 4.072 4.320 0.000 0.000 0.240 307 A C 1.934 179.431 177.584 -0.145 0.000 1.875 307 A CA 3.192 55.043 52.037 -0.309 0.000 0.760 307 A CB -2.470 16.439 19.000 -0.152 0.000 0.849 307 A HN 0.837 nan 8.150 nan 0.000 0.505 308 W N -0.727 120.539 121.300 -0.056 0.000 2.342 308 W HA 0.032 4.692 4.660 0.000 0.000 0.297 308 W C 1.202 177.694 176.519 -0.044 0.000 1.213 308 W CA 1.062 58.361 57.345 -0.076 0.000 1.251 308 W CB -1.152 28.225 29.460 -0.139 0.000 1.136 308 W HN 0.210 nan 8.180 nan 0.000 0.526 309 S N 1.818 117.587 115.700 0.115 0.000 2.704 309 S HA 0.150 4.620 4.470 0.000 0.000 0.241 309 S C 0.127 174.724 174.600 -0.007 0.000 1.264 309 S CA -0.396 57.855 58.200 0.085 0.000 1.236 309 S CB -0.571 62.716 63.200 0.146 0.000 0.928 309 S HN 0.146 nan 8.310 nan 0.000 0.492 310 Q N 0.689 120.482 119.800 -0.011 0.000 2.274 310 Q HA 0.486 4.826 4.340 0.000 0.000 0.260 310 Q C 0.552 176.545 176.000 -0.012 0.000 0.974 310 Q CA -0.242 55.544 55.803 -0.029 0.000 0.876 310 Q CB 1.564 30.277 28.738 -0.042 0.000 1.297 310 Q HN 0.527 nan 8.270 nan 0.000 0.446 311 G N 1.365 110.153 108.800 -0.021 0.000 2.374 311 G HA2 -0.187 3.773 3.960 0.000 0.000 0.289 311 G HA3 -0.187 3.773 3.960 0.000 0.000 0.289 311 G C -0.394 174.500 174.900 -0.010 0.000 1.004 311 G CA -0.010 45.080 45.100 -0.017 0.000 1.292 311 G HN 0.332 nan 8.290 nan 0.000 0.502 312 V N 1.403 121.307 119.914 -0.017 0.000 2.284 312 V HA 0.623 4.743 4.120 0.000 0.000 0.274 312 V C 1.576 177.650 176.094 -0.033 0.000 1.023 312 V CA 0.032 62.325 62.300 -0.011 0.000 0.808 312 V CB 0.161 31.981 31.823 -0.005 0.000 1.035 312 V HN 1.780 nan 8.190 nan 0.000 0.445 313 A N 5.297 128.101 122.820 -0.026 0.000 2.444 313 A HA -0.392 3.928 4.320 0.000 0.000 0.267 313 A C 1.950 179.474 177.584 -0.101 0.000 2.810 313 A CA 3.283 55.292 52.037 -0.046 0.000 1.029 313 A CB -1.399 17.592 19.000 -0.015 0.000 0.520 313 A HN 0.841 nan 8.150 nan 0.000 0.443 314 N N -0.618 117.978 118.700 -0.173 0.000 2.137 314 N HA -0.102 4.638 4.740 0.000 0.000 0.190 314 N C 1.478 176.893 175.510 -0.158 0.000 1.017 314 N CA 1.696 54.603 53.050 -0.239 0.000 0.859 314 N CB -0.322 37.920 38.487 -0.407 0.000 1.002 314 N HN 0.508 nan 8.380 nan 0.000 0.428 315 L N 0.003 121.156 121.223 -0.117 0.000 2.068 315 L HA 0.102 4.442 4.340 0.000 0.000 0.204 315 L C 0.195 177.020 176.870 -0.075 0.000 1.076 315 L CA 1.067 55.850 54.840 -0.094 0.000 0.753 315 L CB -0.488 41.522 42.059 -0.082 0.000 0.910 315 L HN -0.012 nan 8.230 nan 0.000 0.439 316 T N 0.614 115.131 114.554 -0.062 0.000 2.834 316 T HA 0.491 4.841 4.350 0.000 0.000 0.298 316 T C 0.093 174.768 174.700 -0.041 0.000 0.966 316 T CA 0.304 62.373 62.100 -0.050 0.000 1.141 316 T CB 0.447 69.289 68.868 -0.043 0.000 0.905 316 T HN 0.463 nan 8.240 nan 0.000 0.535 317 G N 3.059 111.839 108.800 -0.033 0.000 2.660 317 G HA2 0.500 4.460 3.960 0.000 0.000 0.294 317 G HA3 0.500 4.460 3.960 0.000 0.000 0.294 317 G C -0.132 174.760 174.900 -0.013 0.000 1.369 317 G CA -0.920 44.168 45.100 -0.019 0.000 0.912 317 G HN 0.606 nan 8.290 nan 0.000 0.479 318 N N -0.187 118.508 118.700 -0.008 0.000 2.077 318 N HA 0.228 4.968 4.740 0.000 0.000 0.236 318 N C 1.662 177.175 175.510 0.004 0.000 1.060 318 N CA 0.217 53.264 53.050 -0.004 0.000 1.130 318 N CB 0.091 38.574 38.487 -0.007 0.000 1.478 318 N HN 0.568 nan 8.380 nan 0.000 0.586 319 G N 0.709 109.512 108.800 0.006 0.000 3.180 319 G HA2 0.060 4.020 3.960 0.000 0.000 0.252 319 G HA3 0.060 4.020 3.960 0.000 0.000 0.252 319 G C -0.142 174.770 174.900 0.019 0.000 0.871 319 G CA 0.055 45.162 45.100 0.011 0.000 1.979 319 G HN 0.154 nan 8.290 nan 0.000 0.624 320 Q N -0.227 119.590 119.800 0.029 0.000 3.321 320 Q HA 0.548 4.888 4.340 0.000 0.000 0.257 320 Q C 0.126 176.173 176.000 0.078 0.000 1.041 320 Q CA -0.714 55.119 55.803 0.050 0.000 0.789 320 Q CB 0.954 29.719 28.738 0.045 0.000 2.366 320 Q HN 0.260 nan 8.270 nan 0.000 0.416 321 G N 0.947 109.831 108.800 0.139 0.000 2.437 321 G HA2 0.490 4.450 3.960 0.000 0.000 0.315 321 G HA3 0.490 4.450 3.960 0.000 0.000 0.315 321 G C 0.004 175.064 174.900 0.266 0.000 1.210 321 G CA -0.434 44.794 45.100 0.212 0.000 0.943 321 G HN 0.262 nan 8.290 nan 0.000 0.471 322 V N 1.029 121.050 119.914 0.178 0.000 2.963 322 V HA 0.459 4.579 4.120 0.000 0.000 0.306 322 V C 0.244 176.458 176.094 0.200 0.000 1.077 322 V CA -0.609 61.766 62.300 0.125 0.000 1.124 322 V CB 1.417 33.279 31.823 0.064 0.000 0.987 322 V HN 0.376 nan 8.190 nan 0.000 0.487 323 V N 5.486 125.438 119.914 0.063 0.000 2.270 323 V HA 0.332 4.452 4.120 0.000 0.000 0.263 323 V C -2.005 174.113 176.094 0.040 0.000 1.066 323 V CA -1.291 61.041 62.300 0.053 0.000 0.857 323 V CB 0.337 32.113 31.823 -0.079 0.000 1.099 323 V HN 0.883 nan 8.190 nan 0.000 0.476 324 P HA 0.162 nan 4.420 nan 0.000 0.269 324 P C 0.516 177.843 177.300 0.045 0.000 1.215 324 P CA -0.060 63.069 63.100 0.048 0.000 0.780 324 P CB 0.794 32.534 31.700 0.068 0.000 0.898 325 C N 1.677 120.985 119.300 0.014 0.000 6.319 325 C HA 0.400 4.860 4.460 0.000 0.000 0.286 325 C C 0.660 175.672 174.990 0.037 0.000 1.293 325 C CA 0.665 59.669 59.018 -0.023 0.000 1.885 325 C CB -1.015 26.646 27.740 -0.131 0.000 2.018 325 C HN 0.532 nan 8.230 nan 0.000 0.425 326 L N -1.363 119.881 121.223 0.035 0.000 3.118 326 L HA 0.218 4.558 4.340 0.000 0.000 0.262 326 L C -0.206 176.773 176.870 0.182 0.000 0.978 326 L CA -0.090 54.825 54.840 0.126 0.000 1.032 326 L CB -0.090 42.069 42.059 0.167 0.000 1.520 326 L HN 0.427 nan 8.230 nan 0.000 0.400 327 D N 0.673 121.171 120.400 0.164 0.000 2.172 327 D HA -0.203 4.437 4.640 0.000 0.000 0.196 327 D C 0.972 177.513 176.300 0.401 0.000 0.999 327 D CA 3.226 57.343 54.000 0.195 0.000 0.856 327 D CB -0.146 40.657 40.800 0.006 0.000 0.934 327 D HN 0.723 nan 8.370 nan 0.000 0.453 328 Y N -3.080 117.268 120.300 0.081 0.000 2.884 328 Y HA -0.357 4.193 4.550 0.000 0.000 0.483 328 Y C -0.737 175.249 175.900 0.143 0.000 1.209 328 Y CA 1.230 59.418 58.100 0.145 0.000 2.681 328 Y CB -1.480 37.074 38.460 0.157 0.000 0.894 328 Y HN 0.011 nan 8.280 nan 0.000 0.529 329 N N 3.328 122.086 118.700 0.097 0.000 2.399 329 N HA 0.303 5.043 4.740 0.000 0.000 0.280 329 N C -2.324 173.115 175.510 -0.119 0.000 1.008 329 N CA -1.408 51.572 53.050 -0.117 0.000 0.894 329 N CB 1.920 40.218 38.487 -0.314 0.000 1.273 329 N HN 0.111 nan 8.380 nan 0.000 0.486 330 P HA -0.149 nan 4.420 nan 0.000 0.217 330 P C 1.443 178.682 177.300 -0.102 0.000 1.148 330 P CA 0.771 63.823 63.100 -0.080 0.000 0.828 330 P CB 0.463 32.137 31.700 -0.044 0.000 0.783 331 V N 0.593 120.430 119.914 -0.128 0.000 2.282 331 V HA -0.204 3.916 4.120 0.000 0.000 0.249 331 V C -0.270 175.735 176.094 -0.149 0.000 1.057 331 V CA 2.765 64.994 62.300 -0.120 0.000 1.032 331 V CB -2.626 29.122 31.823 -0.125 0.000 0.645 331 V HN 0.191 nan 8.190 nan 0.000 0.447 332 P HA -0.235 nan 4.420 nan 0.000 0.213 332 P C 1.996 179.171 177.300 -0.207 0.000 1.170 332 P CA 1.733 64.729 63.100 -0.173 0.000 0.902 332 P CB -0.208 31.409 31.700 -0.138 0.000 0.789 333 M N -0.859 118.631 119.600 -0.183 0.000 2.116 333 M HA -0.306 4.174 4.480 0.000 0.000 0.255 333 M C 1.906 178.040 176.300 -0.277 0.000 1.075 333 M CA 2.440 57.601 55.300 -0.232 0.000 1.087 333 M CB -0.758 31.721 32.600 -0.201 0.000 1.340 333 M HN -0.103 nan 8.290 nan 0.000 0.402 334 A N 0.052 122.742 122.820 -0.217 0.000 1.870 334 A HA -0.261 4.059 4.320 0.000 0.000 0.219 334 A C 2.314 179.634 177.584 -0.440 0.000 1.224 334 A CA 2.902 54.818 52.037 -0.202 0.000 0.650 334 A CB -1.650 17.306 19.000 -0.073 0.000 0.836 334 A HN 0.694 nan 8.150 nan 0.000 0.454 335 A N -0.478 121.988 122.820 -0.589 0.000 1.869 335 A HA -0.018 4.302 4.320 0.000 0.000 0.218 335 A C 2.617 179.707 177.584 -0.824 0.000 1.203 335 A CA 3.301 54.699 52.037 -1.066 0.000 0.638 335 A CB -1.433 17.215 19.000 -0.587 0.000 0.831 335 A HN 1.468 nan 8.150 nan 0.000 0.450 336 A N -0.406 122.108 122.820 -0.511 0.000 1.884 336 A HA -0.269 4.051 4.320 0.000 0.000 0.219 336 A C 2.245 179.506 177.584 -0.540 0.000 1.197 336 A CA 2.018 53.796 52.037 -0.432 0.000 0.637 336 A CB -0.612 18.191 19.000 -0.329 0.000 0.827 336 A HN 0.608 nan 8.150 nan 0.000 0.450 337 R N -1.093 119.027 120.500 -0.633 0.000 2.096 337 R HA -0.172 4.168 4.340 0.000 0.000 0.235 337 R C 2.176 177.266 176.300 -2.016 0.000 1.127 337 R CA 1.757 57.255 56.100 -1.003 0.000 0.968 337 R CB -0.675 29.193 30.300 -0.720 0.000 0.861 337 R HN 0.982 nan 8.270 nan 0.000 0.440 338 H N -0.190 118.007 119.070 -1.454 0.000 2.357 338 H HA -0.064 4.492 4.556 0.000 0.000 0.301 338 H C 1.889 176.860 175.328 -0.595 0.000 1.082 338 H CA 1.066 56.472 56.048 -1.069 0.000 1.342 338 H CB -0.533 29.003 29.762 -0.375 0.000 1.389 338 H HN 0.118 nan 8.280 nan 0.000 0.511 339 L N 0.010 121.111 121.223 -0.203 0.000 2.376 339 L HA -0.091 4.249 4.340 0.000 0.000 0.219 339 L C 2.032 178.795 176.870 -0.178 0.000 1.133 339 L CA 0.776 55.540 54.840 -0.127 0.000 0.816 339 L CB -0.286 41.686 42.059 -0.146 0.000 0.933 339 L HN 0.252 nan 8.230 nan 0.000 0.449 340 Q N -0.529 119.080 119.800 -0.318 0.000 2.002 340 Q HA -0.235 4.105 4.340 0.000 0.000 0.204 340 Q C 1.969 177.946 176.000 -0.039 0.000 0.988 340 Q CA 2.144 57.812 55.803 -0.226 0.000 0.843 340 Q CB -0.661 27.910 28.738 -0.278 0.000 0.908 340 Q HN 0.603 nan 8.270 nan 0.000 0.420 341 W N 1.145 122.418 121.300 -0.045 0.000 2.392 341 W HA -0.095 4.565 4.660 0.000 0.000 0.279 341 W C 2.196 178.686 176.519 -0.049 0.000 1.225 341 W CA 0.694 58.011 57.345 -0.048 0.000 1.233 341 W CB -0.740 28.704 29.460 -0.027 0.000 1.122 341 W HN 0.276 nan 8.180 nan 0.000 0.561 342 R N 0.136 120.725 120.500 0.148 0.000 2.073 342 R HA -0.104 4.236 4.340 0.000 0.000 0.229 342 R C 2.144 178.456 176.300 0.020 0.000 1.120 342 R CA 1.371 57.507 56.100 0.060 0.000 0.967 342 R CB -0.722 29.590 30.300 0.020 0.000 0.862 342 R HN 0.283 nan 8.270 nan 0.000 0.436 343 Q N 0.762 120.561 119.800 -0.002 0.000 2.084 343 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 343 Q C 1.518 177.506 176.000 -0.021 0.000 0.978 343 Q CA 1.258 57.046 55.803 -0.025 0.000 0.844 343 Q CB -0.079 28.626 28.738 -0.054 0.000 0.898 343 Q HN 0.322 nan 8.270 nan 0.000 0.426 344 D N 0.016 120.413 120.400 -0.005 0.000 2.123 344 D HA -0.107 4.533 4.640 0.000 0.000 0.196 344 D C 1.021 177.319 176.300 -0.003 0.000 0.992 344 D CA 1.572 55.568 54.000 -0.006 0.000 0.833 344 D CB -0.278 40.535 40.800 0.021 0.000 0.954 344 D HN 0.477 nan 8.370 nan 0.000 0.455 345 G N 0.857 109.667 108.800 0.017 0.000 2.272 345 G HA2 -0.296 3.664 3.960 0.000 0.000 0.280 345 G HA3 -0.296 3.664 3.960 0.000 0.000 0.280 345 G C 0.802 175.704 174.900 0.004 0.000 1.067 345 G CA 0.528 45.635 45.100 0.011 0.000 0.902 345 G HN 0.389 nan 8.290 nan 0.000 0.500 346 L N -0.944 120.293 121.223 0.024 0.000 2.131 346 L HA 0.402 4.742 4.340 0.000 0.000 0.206 346 L C 1.485 178.335 176.870 -0.034 0.000 1.087 346 L CA 1.664 56.493 54.840 -0.017 0.000 0.767 346 L CB 0.022 42.071 42.059 -0.017 0.000 0.917 346 L HN 0.691 nan 8.230 nan 0.000 0.441 347 I N -5.777 114.801 120.570 0.013 0.000 3.102 347 I HA 0.286 4.456 4.170 0.000 0.000 0.310 347 I C -0.026 176.106 176.117 0.024 0.000 1.246 347 I CA -0.660 60.643 61.300 0.005 0.000 0.979 347 I CB 1.372 39.371 38.000 -0.002 0.000 1.267 347 I HN -0.137 nan 8.210 nan 0.000 0.451 348 T N 1.635 116.192 114.554 0.004 0.000 2.738 348 T HA 0.307 4.657 4.350 0.000 0.000 0.277 348 T C 1.369 176.063 174.700 -0.010 0.000 0.981 348 T CA 0.019 62.117 62.100 -0.004 0.000 1.211 348 T CB 0.333 69.192 68.868 -0.015 0.000 0.932 348 T HN 1.214 nan 8.240 nan 0.000 0.522 349 A N 3.767 126.579 122.820 -0.012 0.000 1.944 349 A HA -0.044 4.276 4.320 0.000 0.000 0.222 349 A C 2.109 179.656 177.584 -0.062 0.000 1.237 349 A CA 1.919 53.940 52.037 -0.027 0.000 0.668 349 A CB -0.971 18.017 19.000 -0.019 0.000 0.830 349 A HN 1.728 nan 8.150 nan 0.000 0.471 350 A N -2.467 120.320 122.820 -0.055 0.000 2.674 350 A HA 0.500 4.820 4.320 0.000 0.000 0.286 350 A C 0.942 178.492 177.584 -0.057 0.000 0.980 350 A CA 0.534 52.531 52.037 -0.066 0.000 1.028 350 A CB 0.152 19.124 19.000 -0.046 0.000 1.199 350 A HN 0.574 nan 8.150 nan 0.000 0.499 351 Q N -0.324 119.443 119.800 -0.055 0.000 2.435 351 Q HA 0.084 4.424 4.340 0.000 0.000 0.180 351 Q C 1.578 177.556 176.000 -0.037 0.000 0.699 351 Q CA 0.589 56.369 55.803 -0.039 0.000 0.805 351 Q CB 0.041 28.762 28.738 -0.028 0.000 1.157 351 Q HN 0.594 nan 8.270 nan 0.000 0.570 352 E N 0.555 120.739 120.200 -0.027 0.000 2.058 352 E HA -0.200 4.150 4.350 0.000 0.000 0.194 352 E C 1.770 178.372 176.600 0.004 0.000 0.997 352 E CA 1.310 57.704 56.400 -0.010 0.000 0.801 352 E CB -0.137 29.563 29.700 -0.000 0.000 0.746 352 E HN 0.424 nan 8.360 nan 0.000 0.450 353 A N 1.188 123.991 122.820 -0.028 0.000 1.917 353 A HA -0.316 4.004 4.320 0.000 0.000 0.219 353 A C 2.140 179.683 177.584 -0.067 0.000 1.182 353 A CA 2.373 54.351 52.037 -0.099 0.000 0.633 353 A CB -0.860 17.848 19.000 -0.486 0.000 0.819 353 A HN 0.532 nan 8.150 nan 0.000 0.448 354 Q N 0.417 120.168 119.800 -0.082 0.000 2.124 354 Q HA -0.070 4.270 4.340 0.000 0.000 0.202 354 Q C 1.719 177.732 176.000 0.021 0.000 0.977 354 Q CA 1.896 57.694 55.803 -0.010 0.000 0.850 354 Q CB -0.963 27.764 28.738 -0.018 0.000 0.901 354 Q HN 0.597 nan 8.270 nan 0.000 0.429 355 L N 1.636 122.864 121.223 0.008 0.000 1.989 355 L HA -0.256 4.084 4.340 0.000 0.000 0.211 355 L C 2.652 179.543 176.870 0.035 0.000 1.071 355 L CA 2.035 56.882 54.840 0.011 0.000 0.749 355 L CB -1.235 40.815 42.059 -0.015 0.000 0.890 355 L HN 0.619 nan 8.230 nan 0.000 0.431 356 N N -0.135 118.595 118.700 0.049 0.000 2.069 356 N HA -0.238 4.502 4.740 0.000 0.000 0.191 356 N C 1.425 177.017 175.510 0.137 0.000 1.031 356 N CA 1.695 54.797 53.050 0.086 0.000 0.852 356 N CB -0.595 37.966 38.487 0.123 0.000 1.018 356 N HN 0.385 nan 8.380 nan 0.000 0.423 357 N N 2.158 120.936 118.700 0.129 0.000 2.011 357 N HA -0.176 4.564 4.740 0.000 0.000 0.199 357 N C 1.257 176.839 175.510 0.121 0.000 1.047 357 N CA 1.789 54.910 53.050 0.118 0.000 0.863 357 N CB -0.856 37.703 38.487 0.121 0.000 1.056 357 N HN 0.393 nan 8.380 nan 0.000 0.427 358 D N 0.119 120.586 120.400 0.111 0.000 2.126 358 D HA -0.228 4.412 4.640 0.000 0.000 0.190 358 D C 1.953 178.375 176.300 0.203 0.000 1.001 358 D CA 1.197 55.266 54.000 0.115 0.000 0.841 358 D CB -0.852 39.992 40.800 0.072 0.000 0.949 358 D HN 0.410 nan 8.370 nan 0.000 0.446 359 Y N 1.616 121.960 120.300 0.073 0.000 2.128 359 Y HA -0.255 4.295 4.550 0.000 0.000 0.284 359 Y C 2.574 178.606 175.900 0.220 0.000 1.154 359 Y CA 2.176 60.364 58.100 0.147 0.000 1.149 359 Y CB -0.312 38.218 38.460 0.118 0.000 0.976 359 Y HN -0.090 nan 8.280 nan 0.000 0.505 360 T N 0.456 115.243 114.554 0.389 0.000 2.720 360 T HA -0.265 4.085 4.350 0.000 0.000 0.268 360 T C 2.040 176.801 174.700 0.101 0.000 1.037 360 T CA 1.476 63.710 62.100 0.223 0.000 1.144 360 T CB -0.750 68.217 68.868 0.165 0.000 0.864 360 T HN 0.524 nan 8.240 nan 0.000 0.444 361 A N 0.645 123.522 122.820 0.094 0.000 1.902 361 A HA -0.077 4.243 4.320 0.000 0.000 0.217 361 A C 2.019 179.647 177.584 0.072 0.000 1.181 361 A CA 1.687 53.749 52.037 0.042 0.000 0.623 361 A CB -1.057 17.966 19.000 0.039 0.000 0.818 361 A HN 0.600 nan 8.150 nan 0.000 0.443 362 Y N 0.862 121.142 120.300 -0.033 0.000 1.993 362 Y HA -0.247 4.303 4.550 0.000 0.000 0.267 362 Y C 2.657 178.500 175.900 -0.095 0.000 1.155 362 Y CA 1.937 59.992 58.100 -0.074 0.000 1.105 362 Y CB -1.043 37.358 38.460 -0.098 0.000 0.960 362 Y HN 0.324 nan 8.280 nan 0.000 0.486 363 A N 0.793 123.384 122.820 -0.381 0.000 1.909 363 A HA -0.335 3.985 4.320 0.000 0.000 0.221 363 A C 2.349 179.837 177.584 -0.160 0.000 1.223 363 A CA 2.443 54.266 52.037 -0.357 0.000 0.658 363 A CB -1.673 17.238 19.000 -0.149 0.000 0.831 363 A HN 0.734 nan 8.150 nan 0.000 0.462 364 L N -0.043 121.134 121.223 -0.076 0.000 1.963 364 L HA -0.268 4.072 4.340 0.000 0.000 0.220 364 L C 2.957 179.816 176.870 -0.017 0.000 1.076 364 L CA 3.570 58.378 54.840 -0.053 0.000 0.772 364 L CB -1.026 40.952 42.059 -0.136 0.000 0.892 364 L HN 0.670 nan 8.230 nan 0.000 0.435 365 T N -1.878 112.641 114.554 -0.058 0.000 2.653 365 T HA -0.300 4.050 4.350 0.000 0.000 0.268 365 T C 1.827 176.593 174.700 0.110 0.000 1.035 365 T CA 2.220 64.315 62.100 -0.009 0.000 1.154 365 T CB -1.187 67.671 68.868 -0.016 0.000 0.862 365 T HN 0.460 nan 8.240 nan 0.000 0.441 366 I N 1.562 122.136 120.570 0.006 0.000 2.113 366 I HA -0.150 4.020 4.170 0.000 0.000 0.238 366 I C 3.007 179.021 176.117 -0.171 0.000 1.070 366 I CA 1.961 63.241 61.300 -0.034 0.000 1.332 366 I CB -0.508 37.355 38.000 -0.229 0.000 1.044 366 I HN 0.323 nan 8.210 nan 0.000 0.402 367 E N 0.443 120.583 120.200 -0.100 0.000 2.110 367 E HA -0.200 4.150 4.350 0.000 0.000 0.193 367 E C 2.357 178.890 176.600 -0.112 0.000 0.988 367 E CA 0.792 57.114 56.400 -0.130 0.000 0.804 367 E CB -0.112 29.526 29.700 -0.103 0.000 0.745 367 E HN 0.367 nan 8.360 nan 0.000 0.458 368 R N 0.414 120.953 120.500 0.065 0.000 2.073 368 R HA -0.150 4.190 4.340 0.000 0.000 0.234 368 R C 2.673 179.078 176.300 0.174 0.000 1.134 368 R CA 1.796 58.014 56.100 0.197 0.000 0.952 368 R CB -0.441 29.983 30.300 0.207 0.000 0.850 368 R HN 0.480 nan 8.270 nan 0.000 0.433 369 H N 0.364 119.456 119.070 0.036 0.000 2.389 369 H HA -0.060 4.496 4.556 0.000 0.000 0.299 369 H C 1.983 177.253 175.328 -0.095 0.000 1.081 369 H CA 1.166 57.196 56.048 -0.031 0.000 1.345 369 H CB -0.373 29.361 29.762 -0.046 0.000 1.393 369 H HN 0.172 nan 8.280 nan 0.000 0.520 370 L N 1.026 121.936 121.223 -0.521 0.000 1.976 370 L HA -0.157 4.183 4.340 0.000 0.000 0.209 370 L C 2.924 179.721 176.870 -0.122 0.000 1.071 370 L CA 1.943 56.493 54.840 -0.485 0.000 0.746 370 L CB -0.997 40.684 42.059 -0.630 0.000 0.890 370 L HN 0.281 nan 8.230 nan 0.000 0.432 371 T N 0.265 114.892 114.554 0.123 0.000 2.624 371 T HA -0.275 4.075 4.350 0.000 0.000 0.268 371 T C 1.980 176.713 174.700 0.054 0.000 1.041 371 T CA 1.684 63.918 62.100 0.222 0.000 1.159 371 T CB -0.429 68.471 68.868 0.054 0.000 0.863 371 T HN 0.472 nan 8.240 nan 0.000 0.434 372 A N 1.901 124.667 122.820 -0.089 0.000 1.902 372 A HA -0.030 4.290 4.320 0.000 0.000 0.217 372 A C 2.316 179.775 177.584 -0.207 0.000 1.181 372 A CA 1.789 53.646 52.037 -0.300 0.000 0.623 372 A CB -0.695 17.880 19.000 -0.709 0.000 0.818 372 A HN 0.488 nan 8.150 nan 0.000 0.443 373 M N -0.464 119.049 119.600 -0.145 0.000 2.132 373 M HA -0.081 4.399 4.480 0.000 0.000 0.263 373 M C 1.776 178.016 176.300 -0.099 0.000 1.065 373 M CA 1.855 57.087 55.300 -0.114 0.000 1.122 373 M CB -0.673 31.868 32.600 -0.098 0.000 1.365 373 M HN 0.312 nan 8.290 nan 0.000 0.411 374 L N 0.220 121.383 121.223 -0.100 0.000 2.265 374 L HA -0.131 4.209 4.340 0.000 0.000 0.215 374 L C 2.359 179.236 176.870 0.012 0.000 1.117 374 L CA 0.480 55.293 54.840 -0.046 0.000 0.782 374 L CB -0.618 41.439 42.059 -0.004 0.000 0.914 374 L HN 0.119 nan 8.230 nan 0.000 0.441 375 V N -0.424 119.502 119.914 0.020 0.000 2.626 375 V HA -0.242 3.878 4.120 0.000 0.000 0.252 375 V C 2.653 178.760 176.094 0.021 0.000 1.067 375 V CA 1.445 63.765 62.300 0.033 0.000 1.081 375 V CB -0.851 31.015 31.823 0.071 0.000 0.686 375 V HN 0.498 nan 8.190 nan 0.000 0.468 376 A N 0.687 123.504 122.820 -0.005 0.000 1.940 376 A HA -0.285 4.035 4.320 0.000 0.000 0.219 376 A C 2.009 179.584 177.584 -0.015 0.000 1.176 376 A CA 2.285 54.318 52.037 -0.007 0.000 0.631 376 A CB -0.842 18.143 19.000 -0.024 0.000 0.814 376 A HN 0.697 nan 8.150 nan 0.000 0.446 377 N N 0.087 118.770 118.700 -0.028 0.000 2.149 377 N HA -0.108 4.632 4.740 0.000 0.000 0.188 377 N C -0.842 174.646 175.510 -0.036 0.000 1.019 377 N CA 1.230 54.257 53.050 -0.038 0.000 0.857 377 N CB -1.086 37.369 38.487 -0.054 0.000 0.997 377 N HN 0.353 nan 8.380 nan 0.000 0.426 378 P HA -0.222 nan 4.420 nan 0.000 0.215 378 P C -0.148 177.128 177.300 -0.040 0.000 0.896 378 P CA 1.359 64.437 63.100 -0.037 0.000 1.030 378 P CB -0.366 31.318 31.700 -0.027 0.000 0.731 379 I N -6.133 114.419 120.570 -0.030 0.000 6.211 379 I HA -0.130 4.040 4.170 0.000 0.000 0.126 379 I C 0.806 176.899 176.117 -0.039 0.000 1.376 379 I CA 0.255 61.538 61.300 -0.029 0.000 2.526 379 I CB -2.085 35.900 38.000 -0.024 0.000 2.573 379 I HN 0.605 nan 8.210 nan 0.000 0.296 380 A N 2.080 124.878 122.820 -0.037 0.000 1.699 380 A HA -0.028 4.292 4.320 0.000 0.000 0.227 380 A C 1.497 179.043 177.584 -0.064 0.000 0.493 380 A CA 2.091 54.102 52.037 -0.044 0.000 1.113 380 A CB -2.128 16.850 19.000 -0.038 0.000 1.450 380 A HN 2.868 nan 8.150 nan 0.000 0.714 381 A N 0.003 122.778 122.820 -0.076 0.000 2.425 381 A HA 0.494 4.814 4.320 0.000 0.000 0.242 381 A C 1.486 178.987 177.584 -0.138 0.000 1.077 381 A CA 0.986 52.960 52.037 -0.106 0.000 0.781 381 A CB -0.072 18.865 19.000 -0.104 0.000 1.020 381 A HN 2.127 nan 8.150 nan 0.000 0.494 382 G N -0.254 108.425 108.800 -0.202 0.000 3.262 382 G HA2 0.154 4.114 3.960 0.000 0.000 0.222 382 G HA3 0.154 4.114 3.960 0.000 0.000 0.222 382 G C 1.036 175.739 174.900 -0.329 0.000 1.269 382 G CA 0.538 45.461 45.100 -0.295 0.000 1.032 382 G HN 0.742 nan 8.290 nan 0.000 0.502 383 R N -0.074 120.303 120.500 -0.206 0.000 1.906 383 R HA 0.371 4.711 4.340 0.000 0.000 0.186 383 R C 0.750 176.994 176.300 -0.093 0.000 1.615 383 R CA -0.027 55.980 56.100 -0.155 0.000 1.265 383 R CB -0.394 29.824 30.300 -0.136 0.000 0.976 383 R HN 0.127 nan 8.270 nan 0.000 0.487 384 M N 1.464 121.019 119.600 -0.075 0.000 3.948 384 M HA -0.083 4.397 4.480 0.000 0.000 0.158 384 M C -2.218 174.053 176.300 -0.050 0.000 1.516 384 M CA 0.359 55.631 55.300 -0.047 0.000 1.066 384 M CB -0.802 31.787 32.600 -0.018 0.000 1.338 384 M HN 0.390 nan 8.290 nan 0.000 0.295 385 P HA 0.412 nan 4.420 nan 0.000 0.249 385 P C -0.659 176.590 177.300 -0.084 0.000 1.593 385 P CA 0.350 63.373 63.100 -0.129 0.000 0.896 385 P CB -0.252 31.308 31.700 -0.233 0.000 1.581 386 I N -5.943 114.601 120.570 -0.044 0.000 2.721 386 I HA 0.280 4.450 4.170 0.000 0.000 0.292 386 I C -0.978 175.130 176.117 -0.016 0.000 1.674 386 I CA -1.645 59.628 61.300 -0.044 0.000 0.993 386 I CB 0.721 38.691 38.000 -0.050 0.000 1.448 386 I HN -0.297 nan 8.210 nan 0.000 0.500 387 Q N 3.877 123.674 119.800 -0.005 0.000 2.313 387 Q HA 0.464 4.804 4.340 0.000 0.000 0.266 387 Q C -2.205 173.823 176.000 0.046 0.000 0.989 387 Q CA -1.344 54.490 55.803 0.052 0.000 0.890 387 Q CB 0.801 29.671 28.738 0.221 0.000 1.200 387 Q HN 0.487 nan 8.270 nan 0.000 0.396 388 P HA -0.134 nan 4.420 nan 0.000 0.267 388 P C -1.187 176.184 177.300 0.118 0.000 1.195 388 P CA 0.364 63.492 63.100 0.045 0.000 0.773 388 P CB 0.285 31.989 31.700 0.006 0.000 0.837 389 F N 2.713 122.665 119.950 0.003 0.000 2.421 389 F HA 0.499 5.026 4.527 0.000 0.000 0.337 389 F C -0.081 175.705 175.800 -0.024 0.000 1.105 389 F CA -0.425 57.555 58.000 -0.035 0.000 1.049 389 F CB 0.886 39.824 39.000 -0.103 0.000 1.139 389 F HN 0.161 nan 8.300 nan 0.000 0.479 390 N N 3.367 121.273 118.700 -1.324 0.000 2.260 390 N HA 0.392 5.132 4.740 0.000 0.000 0.293 390 N C 0.257 174.767 175.510 -1.667 0.000 1.058 390 N CA 0.137 52.498 53.050 -1.149 0.000 0.824 390 N CB 2.286 40.531 38.487 -0.403 0.000 1.551 390 N HN 0.799 nan 8.380 nan 0.000 0.475 391 A N 2.753 125.086 122.820 -0.811 0.000 1.948 391 A HA -0.150 4.170 4.320 0.000 0.000 0.220 391 A C 2.012 179.556 177.584 -0.067 0.000 1.177 391 A CA 2.302 54.203 52.037 -0.227 0.000 0.636 391 A CB -0.633 18.406 19.000 0.064 0.000 0.815 391 A HN 0.759 nan 8.150 nan 0.000 0.449 392 A N 0.358 123.122 122.820 -0.092 0.000 1.940 392 A HA -0.222 4.098 4.320 0.000 0.000 0.219 392 A C 1.630 179.286 177.584 0.120 0.000 1.176 392 A CA 1.843 53.896 52.037 0.027 0.000 0.631 392 A CB -0.622 18.380 19.000 0.002 0.000 0.814 392 A HN 0.526 nan 8.150 nan 0.000 0.446 393 D N -0.642 119.784 120.400 0.043 0.000 2.309 393 D HA -0.116 4.524 4.640 0.000 0.000 0.212 393 D C 1.017 177.664 176.300 0.579 0.000 0.968 393 D CA 0.810 54.956 54.000 0.244 0.000 0.882 393 D CB -0.366 40.486 40.800 0.088 0.000 0.918 393 D HN 0.486 nan 8.370 nan 0.000 0.503 394 F N 1.259 121.338 119.950 0.215 0.000 2.780 394 F HA 0.208 4.735 4.527 0.000 0.000 0.299 394 F C 1.993 177.840 175.800 0.078 0.000 1.146 394 F CA -0.766 57.342 58.000 0.181 0.000 1.428 394 F CB -1.075 38.063 39.000 0.229 0.000 1.115 394 F HN -0.236 nan 8.300 nan 0.000 0.583 395 G N 0.307 109.290 108.800 0.304 0.000 2.568 395 G HA2 0.031 3.991 3.960 0.000 0.000 0.231 395 G HA3 0.031 3.991 3.960 0.000 0.000 0.231 395 G C 0.656 175.590 174.900 0.056 0.000 1.261 395 G CA -0.174 45.053 45.100 0.213 0.000 0.855 395 G HN 0.178 nan 8.290 nan 0.000 0.576 396 Q N 0.689 120.508 119.800 0.032 0.000 2.194 396 Q HA 0.223 4.563 4.340 0.000 0.000 0.214 396 Q C 2.148 178.272 176.000 0.208 0.000 0.838 396 Q CA 0.387 56.151 55.803 -0.065 0.000 0.972 396 Q CB 0.753 29.404 28.738 -0.144 0.000 1.131 396 Q HN 0.626 nan 8.270 nan 0.000 0.498 397 A N 0.855 123.836 122.820 0.269 0.000 1.898 397 A HA 0.013 4.333 4.320 0.000 0.000 0.216 397 A C 1.653 179.362 177.584 0.208 0.000 1.181 397 A CA 1.109 53.268 52.037 0.203 0.000 0.620 397 A CB -1.005 18.072 19.000 0.128 0.000 0.819 397 A HN 0.362 nan 8.150 nan 0.000 0.442 398 G N 0.347 109.258 108.800 0.186 0.000 2.332 398 G HA2 0.135 4.095 3.960 0.000 0.000 0.292 398 G HA3 0.135 4.095 3.960 0.000 0.000 0.292 398 G C 0.268 175.138 174.900 -0.050 0.000 0.586 398 G CA 0.639 45.678 45.100 -0.102 0.000 2.045 398 G HN 0.544 nan 8.290 nan 0.000 0.505 399 Q N -0.547 119.259 119.800 0.010 0.000 2.481 399 Q HA -0.274 4.066 4.340 0.000 0.000 0.272 399 Q C 1.865 177.892 176.000 0.045 0.000 1.157 399 Q CA 1.464 57.280 55.803 0.022 0.000 0.935 399 Q CB -2.666 26.078 28.738 0.011 0.000 1.338 399 Q HN 1.008 nan 8.270 nan 0.000 0.494 400 T N -2.837 111.760 114.554 0.071 0.000 2.569 400 T HA -0.128 4.222 4.350 0.000 0.000 0.263 400 T C 1.792 176.509 174.700 0.028 0.000 1.074 400 T CA 2.067 64.208 62.100 0.069 0.000 1.176 400 T CB -0.583 68.345 68.868 0.101 0.000 0.863 400 T HN 0.502 nan 8.240 nan 0.000 0.410 401 A N 2.557 125.390 122.820 0.021 0.000 1.944 401 A HA -0.112 4.208 4.320 0.000 0.000 0.222 401 A C 2.853 180.442 177.584 0.007 0.000 1.237 401 A CA 3.370 55.410 52.037 0.006 0.000 0.668 401 A CB -1.649 17.355 19.000 0.007 0.000 0.830 401 A HN 1.040 nan 8.150 nan 0.000 0.471 402 A N -0.783 122.049 122.820 0.020 0.000 1.902 402 A HA 0.180 4.500 4.320 0.000 0.000 0.217 402 A C 2.553 180.163 177.584 0.042 0.000 1.181 402 A CA 2.292 54.346 52.037 0.028 0.000 0.623 402 A CB -1.085 17.934 19.000 0.031 0.000 0.818 402 A HN 1.286 nan 8.150 nan 0.000 0.443 403 A N -0.494 122.357 122.820 0.051 0.000 1.902 403 A HA 0.000 4.320 4.320 0.000 0.000 0.217 403 A C 2.238 179.841 177.584 0.030 0.000 1.181 403 A CA 1.798 53.882 52.037 0.079 0.000 0.623 403 A CB -1.008 18.035 19.000 0.071 0.000 0.818 403 A HN 0.387 nan 8.150 nan 0.000 0.443 404 V N 0.012 119.916 119.914 -0.017 0.000 2.255 404 V HA -0.309 3.811 4.120 0.000 0.000 0.247 404 V C 3.087 179.166 176.094 -0.025 0.000 1.051 404 V CA 2.158 64.427 62.300 -0.051 0.000 1.018 404 V CB -1.404 30.376 31.823 -0.071 0.000 0.641 404 V HN 0.629 nan 8.190 nan 0.000 0.445 405 A N -0.328 122.488 122.820 -0.005 0.000 1.948 405 A HA -0.253 4.067 4.320 0.000 0.000 0.220 405 A C 2.197 179.797 177.584 0.026 0.000 1.177 405 A CA 2.377 54.419 52.037 0.007 0.000 0.636 405 A CB -0.630 18.377 19.000 0.010 0.000 0.815 405 A HN 0.500 nan 8.150 nan 0.000 0.449 406 L N -0.400 120.851 121.223 0.046 0.000 1.994 406 L HA -0.067 4.273 4.340 0.000 0.000 0.208 406 L C 2.717 179.640 176.870 0.088 0.000 1.071 406 L CA 2.344 57.226 54.840 0.071 0.000 0.745 406 L CB -0.699 41.424 42.059 0.106 0.000 0.892 406 L HN 0.328 nan 8.230 nan 0.000 0.431 407 A N -1.000 121.875 122.820 0.091 0.000 1.908 407 A HA -0.288 4.032 4.320 0.000 0.000 0.218 407 A C 2.151 179.767 177.584 0.052 0.000 1.181 407 A CA 1.944 54.024 52.037 0.071 0.000 0.627 407 A CB -0.708 18.266 19.000 -0.043 0.000 0.818 407 A HN 0.686 nan 8.150 nan 0.000 0.445 408 Q N -0.431 119.383 119.800 0.024 0.000 2.045 408 Q HA -0.208 4.132 4.340 0.000 0.000 0.206 408 Q C 2.434 178.482 176.000 0.080 0.000 0.991 408 Q CA 1.819 57.643 55.803 0.035 0.000 0.851 408 Q CB -0.567 28.172 28.738 0.001 0.000 0.911 408 Q HN 0.686 nan 8.270 nan 0.000 0.418 409 A N 1.041 123.898 122.820 0.061 0.000 1.915 409 A HA -0.309 4.011 4.320 0.000 0.000 0.220 409 A C 2.121 179.747 177.584 0.070 0.000 1.198 409 A CA 2.254 54.327 52.037 0.060 0.000 0.647 409 A CB -0.814 18.210 19.000 0.041 0.000 0.825 409 A HN 0.393 nan 8.150 nan 0.000 0.456 410 M N -2.244 117.402 119.600 0.077 0.000 2.108 410 M HA -0.199 4.281 4.480 0.000 0.000 0.257 410 M C 2.077 178.422 176.300 0.076 0.000 1.071 410 M CA 2.127 57.470 55.300 0.071 0.000 1.093 410 M CB -0.573 32.079 32.600 0.087 0.000 1.345 410 M HN 0.542 nan 8.290 nan 0.000 0.403 411 F N 0.550 120.497 119.950 -0.004 0.000 2.154 411 F HA -0.100 4.427 4.527 0.000 0.000 0.301 411 F C 1.169 176.967 175.800 -0.003 0.000 1.087 411 F CA 0.953 58.949 58.000 -0.006 0.000 1.274 411 F CB -0.114 38.880 39.000 -0.011 0.000 1.009 411 F HN -0.129 nan 8.300 nan 0.000 0.485 412 V N 0.000 119.857 119.914 -0.096 0.000 2.409 412 V HA 0.000 4.120 4.120 0.000 0.000 0.244 412 V CA 0.000 62.211 62.300 -0.149 0.000 1.235 412 V CB 0.000 31.811 31.823 -0.020 0.000 1.184 412 V HN 0.000 nan 8.190 nan 0.000 0.556