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 1klf_1_H DATA FIRST_RESID 1 DATA SEQUENCE FAcKTANGTA IPIGGGSANV YVNLAPVVNV GQNLVVDLST QIFcHNDYPE DATA SEQUENCE TITDYVTLQR GSAYGGVLSN FSGTVKYSGS SYPFPTTSET PRVVYNSRTD DATA SEQUENCE KPWPVALYLT PVSSAGGVAI KAGSLIAVLI LRQTNNYNSD DFQFVWNIYA DATA SEQUENCE NNDVVVPTGG cDVSARDVTV TLPDYPGSVP IPLTVYcAKS QNLGYYLSGT DATA SEQUENCE TADAGNSIFT NTASFSPAQG VGVQLTRNGT IIPANNTVSL GAVGTSAVSL DATA SEQUENCE GLTANYARTG GQVTAGNVQS IIGVTFVYQ 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.735 175.800 -0.108 0.000 0.967 1 F CA 0.000 57.958 58.000 -0.069 0.000 1.383 1 F CB 0.000 38.990 39.000 -0.016 0.000 1.145 2 A N 3.759 125.999 122.820 -0.966 0.000 2.587 2 A HA 0.904 5.224 4.320 -0.000 0.000 0.293 2 A C -1.583 175.506 177.584 -0.824 0.000 1.087 2 A CA -0.619 51.076 52.037 -0.570 0.000 0.692 2 A CB 1.461 20.311 19.000 -0.250 0.000 1.291 2 A HN 0.971 nan 8.150 nan 0.000 0.407 3 c N 0.365 118.793 118.600 -0.287 0.000 2.889 3 c HA 0.909 5.479 4.570 -0.000 0.000 0.307 3 c C -0.362 173.826 174.090 0.162 0.000 1.251 3 c CA -0.727 55.525 56.329 -0.129 0.000 1.593 3 c CB 1.918 44.440 42.510 0.020 0.000 2.104 3 c HN 1.051 nan 8.230 nan 0.000 0.476 4 K N -0.296 120.223 120.400 0.198 0.000 2.509 4 K HA 0.729 5.049 4.320 -0.000 0.000 0.266 4 K C -1.261 175.493 176.600 0.256 0.000 0.987 4 K CA -0.229 56.200 56.287 0.236 0.000 0.868 4 K CB 1.743 34.340 32.500 0.162 0.000 1.421 4 K HN 0.484 nan 8.250 nan 0.000 0.444 5 T N 0.405 115.109 114.554 0.250 0.000 2.829 5 T HA 0.390 4.740 4.350 -0.000 0.000 0.282 5 T C 1.103 175.928 174.700 0.208 0.000 0.990 5 T CA -0.051 62.181 62.100 0.220 0.000 1.028 5 T CB 1.286 70.298 68.868 0.240 0.000 0.951 5 T HN 0.672 nan 8.240 nan 0.000 0.460 6 A N 4.135 127.100 122.820 0.242 0.000 2.032 6 A HA -0.120 4.200 4.320 -0.000 0.000 0.221 6 A C 2.192 179.856 177.584 0.133 0.000 1.165 6 A CA 1.629 53.788 52.037 0.204 0.000 0.645 6 A CB -0.514 18.642 19.000 0.259 0.000 0.807 6 A HN 0.751 nan 8.150 nan 0.000 0.453 7 N N -1.481 117.308 118.700 0.149 0.000 2.216 7 N HA 0.071 4.811 4.740 -0.000 0.000 0.183 7 N C 1.301 176.878 175.510 0.113 0.000 1.017 7 N CA 1.883 55.016 53.050 0.138 0.000 0.861 7 N CB 0.188 38.795 38.487 0.201 0.000 0.986 7 N HN 0.534 nan 8.380 nan 0.000 0.428 8 G N -2.090 106.784 108.800 0.122 0.000 4.003 8 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.204 8 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.204 8 G C -0.092 174.873 174.900 0.109 0.000 1.077 8 G CA 0.063 45.221 45.100 0.096 0.000 0.872 8 G HN 0.261 nan 8.290 nan 0.000 0.350 9 T N 2.089 116.724 114.554 0.134 0.000 2.937 9 T HA 0.503 4.853 4.350 -0.000 0.000 0.316 9 T C 0.391 175.185 174.700 0.158 0.000 1.079 9 T CA 1.056 63.235 62.100 0.132 0.000 1.131 9 T CB 1.372 70.325 68.868 0.141 0.000 1.000 9 T HN 1.264 nan 8.240 nan 0.000 0.549 10 A N 2.603 125.491 122.820 0.113 0.000 2.423 10 A HA 0.823 5.143 4.320 -0.000 0.000 0.304 10 A C -0.790 176.827 177.584 0.055 0.000 1.104 10 A CA -0.873 51.235 52.037 0.118 0.000 0.757 10 A CB 1.186 20.237 19.000 0.085 0.000 1.313 10 A HN 0.806 nan 8.150 nan 0.000 0.423 11 I N 2.532 123.146 120.570 0.074 0.000 2.439 11 I HA 0.352 4.522 4.170 -0.000 0.000 0.285 11 I C -2.221 173.926 176.117 0.050 0.000 1.021 11 I CA -1.937 59.341 61.300 -0.036 0.000 1.091 11 I CB 2.375 40.307 38.000 -0.113 0.000 1.242 11 I HN 0.531 nan 8.210 nan 0.000 0.439 12 P HA 0.236 nan 4.420 nan 0.000 0.279 12 P C 0.008 177.273 177.300 -0.057 0.000 1.282 12 P CA -0.386 62.695 63.100 -0.031 0.000 0.788 12 P CB 1.099 32.758 31.700 -0.068 0.000 1.139 13 I N -0.108 120.450 120.570 -0.020 0.000 2.826 13 I HA -0.012 4.158 4.170 -0.000 0.000 0.295 13 I C 1.733 177.629 176.117 -0.369 0.000 1.213 13 I CA 1.892 63.171 61.300 -0.036 0.000 1.436 13 I CB -0.856 37.160 38.000 0.027 0.000 1.348 13 I HN 0.836 nan 8.210 nan 0.000 0.570 14 G N 3.563 111.854 108.800 -0.848 0.000 2.195 14 G HA2 0.004 3.964 3.960 -0.000 0.000 0.224 14 G HA3 0.004 3.964 3.960 -0.000 0.000 0.224 14 G C 0.542 174.739 174.900 -1.173 0.000 0.990 14 G CA -0.190 43.900 45.100 -1.683 0.000 0.639 14 G HN 1.620 nan 8.290 nan 0.000 0.514 15 G N -1.448 106.731 108.800 -1.036 0.000 2.685 15 G HA2 0.539 4.499 3.960 -0.000 0.000 0.387 15 G HA3 0.539 4.499 3.960 -0.000 0.000 0.387 15 G C 0.869 175.260 174.900 -0.849 0.000 1.324 15 G CA 0.759 45.068 45.100 -1.319 0.000 0.878 15 G HN 2.669 nan 8.290 nan 0.000 0.527 16 G N -1.902 106.450 108.800 -0.747 0.000 2.373 16 G HA2 0.732 4.692 3.960 -0.000 0.000 0.250 16 G HA3 0.732 4.692 3.960 -0.000 0.000 0.250 16 G C -0.240 174.378 174.900 -0.470 0.000 1.304 16 G CA 1.035 45.851 45.100 -0.473 0.000 0.948 16 G HN 2.895 nan 8.290 nan 0.000 0.474 17 S N -1.156 114.318 115.700 -0.377 0.000 2.579 17 S HA 1.024 5.494 4.470 -0.000 0.000 0.272 17 S C -0.478 173.933 174.600 -0.315 0.000 1.141 17 S CA 0.541 58.506 58.200 -0.391 0.000 0.843 17 S CB 1.704 64.752 63.200 -0.253 0.000 1.122 17 S HN 2.613 nan 8.310 nan 0.000 0.468 18 A N 1.425 124.058 122.820 -0.313 0.000 2.606 18 A HA 0.792 5.112 4.320 -0.000 0.000 0.293 18 A C -1.467 176.128 177.584 0.017 0.000 1.082 18 A CA -0.940 51.032 52.037 -0.108 0.000 0.685 18 A CB 1.090 20.066 19.000 -0.039 0.000 1.284 18 A HN 0.717 nan 8.150 nan 0.000 0.408 19 N N -0.206 118.493 118.700 -0.002 0.000 2.518 19 N HA 0.553 5.293 4.740 -0.000 0.000 0.283 19 N C -1.008 174.366 175.510 -0.226 0.000 1.119 19 N CA -0.157 52.810 53.050 -0.137 0.000 0.983 19 N CB 1.635 39.886 38.487 -0.393 0.000 1.139 19 N HN 0.366 nan 8.380 nan 0.000 0.465 20 V N 3.211 122.992 119.914 -0.221 0.000 2.409 20 V HA 0.292 4.412 4.120 -0.000 0.000 0.290 20 V C -1.064 174.897 176.094 -0.222 0.000 1.017 20 V CA -0.747 61.469 62.300 -0.141 0.000 0.841 20 V CB 0.116 31.975 31.823 0.061 0.000 1.003 20 V HN 0.494 nan 8.190 nan 0.000 0.426 21 Y N 4.224 124.611 120.300 0.144 0.000 2.383 21 Y HA 0.571 5.121 4.550 -0.000 0.000 0.344 21 Y C 0.390 176.340 175.900 0.083 0.000 0.986 21 Y CA -0.888 57.285 58.100 0.121 0.000 1.175 21 Y CB 1.486 39.991 38.460 0.075 0.000 1.152 21 Y HN 0.535 nan 8.280 nan 0.000 0.511 22 V N 0.947 120.978 119.914 0.194 0.000 2.555 22 V HA 0.529 4.649 4.120 -0.000 0.000 0.302 22 V C -0.671 175.476 176.094 0.089 0.000 1.038 22 V CA -1.196 61.168 62.300 0.106 0.000 0.887 22 V CB 1.786 33.634 31.823 0.041 0.000 0.991 22 V HN 0.728 nan 8.190 nan 0.000 0.434 23 N N 4.970 123.708 118.700 0.063 0.000 2.419 23 N HA 0.557 5.297 4.740 -0.000 0.000 0.264 23 N C -0.821 174.704 175.510 0.024 0.000 1.031 23 N CA -0.253 52.825 53.050 0.048 0.000 0.951 23 N CB 2.202 40.714 38.487 0.041 0.000 1.101 23 N HN 0.643 nan 8.380 nan 0.000 0.488 24 L N 0.958 122.194 121.223 0.021 0.000 2.334 24 L HA 0.552 4.892 4.340 -0.000 0.000 0.270 24 L C 0.784 177.662 176.870 0.014 0.000 1.018 24 L CA -1.225 53.617 54.840 0.003 0.000 0.811 24 L CB 0.967 43.020 42.059 -0.009 0.000 1.271 24 L HN 0.419 nan 8.230 nan 0.000 0.443 25 A N 1.695 124.521 122.820 0.010 0.000 2.566 25 A HA 0.164 4.484 4.320 -0.000 0.000 0.245 25 A C -1.680 175.927 177.584 0.038 0.000 1.056 25 A CA -0.641 51.410 52.037 0.023 0.000 0.757 25 A CB -0.446 18.569 19.000 0.026 0.000 0.979 25 A HN 0.636 nan 8.150 nan 0.000 0.508 26 P HA -0.017 nan 4.420 nan 0.000 0.220 26 P C -0.166 177.166 177.300 0.052 0.000 1.148 26 P CA 0.975 64.101 63.100 0.043 0.000 0.803 26 P CB 0.110 31.831 31.700 0.035 0.000 0.782 27 V N -0.709 119.235 119.914 0.051 0.000 2.760 27 V HA 0.380 4.500 4.120 -0.000 0.000 0.309 27 V C -0.544 175.587 176.094 0.062 0.000 1.077 27 V CA -0.733 61.599 62.300 0.054 0.000 0.910 27 V CB 2.981 34.826 31.823 0.037 0.000 1.008 27 V HN -0.380 nan 8.190 nan 0.000 0.424 28 V N 3.732 123.691 119.914 0.075 0.000 2.808 28 V HA 0.543 4.663 4.120 -0.000 0.000 0.308 28 V C -0.671 175.456 176.094 0.056 0.000 1.099 28 V CA -0.911 61.440 62.300 0.085 0.000 0.920 28 V CB 2.437 34.352 31.823 0.154 0.000 1.014 28 V HN 0.866 nan 8.190 nan 0.000 0.425 29 N N 1.234 119.957 118.700 0.039 0.000 2.489 29 N HA 0.532 5.272 4.740 -0.000 0.000 0.284 29 N C -0.290 175.221 175.510 0.002 0.000 1.158 29 N CA -0.464 52.593 53.050 0.012 0.000 0.965 29 N CB 2.136 40.627 38.487 0.006 0.000 1.195 29 N HN 0.420 nan 8.380 nan 0.000 0.506 30 V N 0.703 120.603 119.914 -0.023 0.000 2.788 30 V HA 0.160 4.280 4.120 -0.000 0.000 0.307 30 V C 1.623 177.711 176.094 -0.011 0.000 1.069 30 V CA 1.518 63.796 62.300 -0.037 0.000 1.173 30 V CB 0.238 32.037 31.823 -0.041 0.000 0.925 30 V HN 1.061 nan 8.190 nan 0.000 0.492 31 G N 3.008 111.806 108.800 -0.002 0.000 2.336 31 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.233 31 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.233 31 G C 0.313 175.234 174.900 0.035 0.000 1.053 31 G CA 0.461 45.569 45.100 0.013 0.000 0.625 31 G HN 0.657 nan 8.290 nan 0.000 0.511 32 Q N 0.214 120.042 119.800 0.045 0.000 2.308 32 Q HA 0.537 4.877 4.340 -0.000 0.000 0.207 32 Q C 0.093 176.159 176.000 0.110 0.000 1.035 32 Q CA -0.314 55.529 55.803 0.067 0.000 1.008 32 Q CB 0.433 29.208 28.738 0.061 0.000 1.168 32 Q HN 0.481 nan 8.270 nan 0.000 0.565 33 N N 0.206 118.980 118.700 0.122 0.000 2.372 33 N HA 0.371 5.111 4.740 -0.000 0.000 0.291 33 N C -1.632 173.958 175.510 0.133 0.000 1.024 33 N CA -0.443 52.706 53.050 0.165 0.000 0.873 33 N CB 1.062 39.678 38.487 0.216 0.000 1.206 33 N HN 0.215 nan 8.380 nan 0.000 0.486 34 L N 3.771 125.068 121.223 0.124 0.000 2.282 34 L HA 0.524 4.864 4.340 -0.000 0.000 0.288 34 L C -1.247 175.570 176.870 -0.088 0.000 1.033 34 L CA -0.482 54.378 54.840 0.033 0.000 0.807 34 L CB 1.292 43.363 42.059 0.020 0.000 1.209 34 L HN 0.195 nan 8.230 nan 0.000 0.423 35 V N 5.872 125.698 119.914 -0.146 0.000 2.409 35 V HA 0.462 4.582 4.120 -0.000 0.000 0.291 35 V C -0.489 175.432 176.094 -0.288 0.000 1.020 35 V CA -0.675 61.425 62.300 -0.333 0.000 0.848 35 V CB 1.720 33.334 31.823 -0.348 0.000 0.990 35 V HN 0.529 nan 8.190 nan 0.000 0.430 36 V N 3.064 122.768 119.914 -0.351 0.000 2.293 36 V HA 0.368 4.487 4.120 -0.000 0.000 0.275 36 V C -0.416 175.505 176.094 -0.289 0.000 1.021 36 V CA -0.497 61.646 62.300 -0.262 0.000 0.815 36 V CB 1.328 33.004 31.823 -0.244 0.000 1.025 36 V HN 0.894 nan 8.190 nan 0.000 0.448 37 D N 3.871 124.136 120.400 -0.226 0.000 2.396 37 D HA 0.399 5.039 4.640 -0.000 0.000 0.225 37 D C 0.811 177.005 176.300 -0.177 0.000 1.121 37 D CA -0.183 53.691 54.000 -0.210 0.000 0.853 37 D CB 1.314 42.018 40.800 -0.160 0.000 1.043 37 D HN 0.428 nan 8.370 nan 0.000 0.500 38 L N 2.453 123.548 121.223 -0.213 0.000 2.418 38 L HA -0.028 4.312 4.340 -0.000 0.000 0.218 38 L C 2.292 179.011 176.870 -0.251 0.000 1.125 38 L CA 0.446 55.162 54.840 -0.207 0.000 0.835 38 L CB -0.291 41.640 42.059 -0.213 0.000 0.953 38 L HN 0.424 nan 8.230 nan 0.000 0.454 39 S N -1.873 113.678 115.700 -0.249 0.000 2.493 39 S HA -0.182 4.288 4.470 -0.000 0.000 0.243 39 S C 1.753 176.165 174.600 -0.314 0.000 0.991 39 S CA 1.632 59.666 58.200 -0.276 0.000 0.957 39 S CB -0.423 62.670 63.200 -0.178 0.000 0.756 39 S HN 0.329 nan 8.310 nan 0.000 0.521 40 T N 0.630 115.066 114.554 -0.197 0.000 3.044 40 T HA 0.249 4.599 4.350 -0.000 0.000 0.250 40 T C 1.467 176.159 174.700 -0.014 0.000 1.081 40 T CA 0.279 62.345 62.100 -0.056 0.000 1.040 40 T CB 0.008 68.872 68.868 -0.008 0.000 0.962 40 T HN 0.516 nan 8.240 nan 0.000 0.506 41 Q N -0.329 119.373 119.800 -0.163 0.000 2.185 41 Q HA 0.360 4.700 4.340 -0.000 0.000 0.234 41 Q C -0.319 175.579 176.000 -0.170 0.000 0.819 41 Q CA 0.167 55.941 55.803 -0.050 0.000 0.961 41 Q CB 1.638 30.362 28.738 -0.023 0.000 1.140 41 Q HN 0.415 nan 8.270 nan 0.000 0.492 42 I N 1.002 121.265 120.570 -0.512 0.000 2.439 42 I HA 0.383 4.553 4.170 -0.000 0.000 0.285 42 I C -1.159 174.522 176.117 -0.725 0.000 1.021 42 I CA -0.657 60.302 61.300 -0.568 0.000 1.091 42 I CB 1.193 38.762 38.000 -0.719 0.000 1.242 42 I HN -0.157 nan 8.210 nan 0.000 0.439 43 F N 4.489 124.365 119.950 -0.124 0.000 2.532 43 F HA 0.666 5.193 4.527 -0.000 0.000 0.321 43 F C 0.090 175.808 175.800 -0.137 0.000 1.089 43 F CA -0.571 57.403 58.000 -0.043 0.000 0.926 43 F CB 1.767 40.770 39.000 0.006 0.000 1.168 43 F HN 0.347 nan 8.300 nan 0.000 0.459 44 c N 1.313 119.923 118.600 0.016 0.000 3.044 44 c HA 0.750 5.320 4.570 -0.000 0.000 0.315 44 c C -0.863 173.129 174.090 -0.163 0.000 1.320 44 c CA -0.673 55.416 56.329 -0.400 0.000 1.582 44 c CB 2.323 44.301 42.510 -0.887 0.000 2.039 44 c HN 0.981 nan 8.230 nan 0.000 0.466 45 H N 0.125 118.967 119.070 -0.379 0.000 3.042 45 H HA 0.431 4.987 4.556 -0.000 0.000 0.346 45 H C -1.739 173.500 175.328 -0.147 0.000 1.294 45 H CA -0.466 55.522 56.048 -0.100 0.000 1.141 45 H CB 1.099 30.816 29.762 -0.076 0.000 1.872 45 H HN 0.591 nan 8.280 nan 0.000 0.541 46 N N 0.508 119.365 118.700 0.261 0.000 2.499 46 N HA 0.033 4.773 4.740 -0.000 0.000 0.281 46 N C -0.015 175.630 175.510 0.224 0.000 1.098 46 N CA -0.026 53.176 53.050 0.254 0.000 0.979 46 N CB 1.368 39.996 38.487 0.234 0.000 1.121 46 N HN 0.612 nan 8.380 nan 0.000 0.466 47 D N 1.814 122.281 120.400 0.112 0.000 2.327 47 D HA -0.021 4.619 4.640 -0.000 0.000 0.205 47 D C -0.329 175.590 176.300 -0.635 0.000 0.989 47 D CA 1.079 54.940 54.000 -0.231 0.000 0.873 47 D CB 0.473 41.085 40.800 -0.314 0.000 0.955 47 D HN 0.549 nan 8.370 nan 0.000 0.515 48 Y N 0.128 120.471 120.300 0.071 0.000 2.490 48 Y HA 0.207 4.757 4.550 -0.000 0.000 0.346 48 Y C -1.753 174.149 175.900 0.003 0.000 1.023 48 Y CA -1.646 56.461 58.100 0.011 0.000 1.142 48 Y CB 1.414 39.852 38.460 -0.038 0.000 1.126 48 Y HN -0.123 nan 8.280 nan 0.000 0.647 49 P HA -0.231 nan 4.420 nan 0.000 0.213 49 P C 0.726 178.061 177.300 0.059 0.000 1.170 49 P CA 1.843 64.989 63.100 0.077 0.000 0.902 49 P CB 0.546 32.279 31.700 0.056 0.000 0.789 50 E N -0.475 119.756 120.200 0.051 0.000 2.284 50 E HA -0.154 4.196 4.350 -0.000 0.000 0.200 50 E C 1.830 178.443 176.600 0.021 0.000 1.008 50 E CA 2.206 58.627 56.400 0.035 0.000 0.829 50 E CB -1.054 28.666 29.700 0.034 0.000 0.744 50 E HN 0.515 nan 8.360 nan 0.000 0.491 51 T N -3.573 110.987 114.554 0.009 0.000 3.009 51 T HA 0.309 4.659 4.350 -0.000 0.000 0.267 51 T C 0.384 175.038 174.700 -0.076 0.000 0.942 51 T CA -0.392 61.682 62.100 -0.042 0.000 0.883 51 T CB 0.220 69.028 68.868 -0.101 0.000 1.192 51 T HN -0.025 nan 8.240 nan 0.000 0.524 52 I N 1.571 122.120 120.570 -0.036 0.000 2.582 52 I HA 0.449 4.619 4.170 -0.000 0.000 0.292 52 I C -0.882 175.236 176.117 0.002 0.000 1.066 52 I CA -0.890 60.391 61.300 -0.033 0.000 1.053 52 I CB 2.601 40.576 38.000 -0.042 0.000 1.241 52 I HN -0.051 nan 8.210 nan 0.000 0.421 53 T N 4.072 118.593 114.554 -0.054 0.000 2.770 53 T HA 0.289 4.639 4.350 -0.000 0.000 0.283 53 T C -0.717 173.773 174.700 -0.349 0.000 0.988 53 T CA -0.523 61.503 62.100 -0.124 0.000 0.957 53 T CB 0.860 69.667 68.868 -0.101 0.000 0.930 53 T HN 0.366 nan 8.240 nan 0.000 0.443 54 D N 2.274 122.561 120.400 -0.189 0.000 2.175 54 D HA 0.272 4.912 4.640 -0.000 0.000 0.248 54 D C -0.665 175.514 176.300 -0.202 0.000 1.047 54 D CA -0.063 53.801 54.000 -0.227 0.000 0.883 54 D CB 1.209 42.047 40.800 0.063 0.000 1.180 54 D HN 0.539 nan 8.370 nan 0.000 0.438 55 Y N 0.473 120.778 120.300 0.009 0.000 2.345 55 Y HA 0.374 4.924 4.550 -0.000 0.000 0.331 55 Y C 0.069 175.957 175.900 -0.020 0.000 0.959 55 Y CA -1.053 57.076 58.100 0.049 0.000 1.204 55 Y CB 1.516 39.997 38.460 0.034 0.000 1.135 55 Y HN -0.042 nan 8.280 nan 0.000 0.477 56 V N 3.148 123.232 119.914 0.284 0.000 2.427 56 V HA 0.489 4.609 4.120 -0.000 0.000 0.286 56 V C 0.001 176.339 176.094 0.406 0.000 1.034 56 V CA -0.328 62.101 62.300 0.216 0.000 0.893 56 V CB 1.807 33.790 31.823 0.267 0.000 0.982 56 V HN 0.806 nan 8.190 nan 0.000 0.452 57 T N 4.028 118.757 114.554 0.291 0.000 2.906 57 T HA 0.525 4.874 4.350 -0.000 0.000 0.295 57 T C -1.028 173.718 174.700 0.078 0.000 1.061 57 T CA -0.449 61.785 62.100 0.222 0.000 1.000 57 T CB 1.440 70.380 68.868 0.121 0.000 1.103 57 T HN 0.502 nan 8.240 nan 0.000 0.486 58 L N 4.571 125.618 121.223 -0.294 0.000 2.389 58 L HA 0.395 4.735 4.340 -0.000 0.000 0.265 58 L C 1.657 178.469 176.870 -0.097 0.000 1.167 58 L CA 0.119 54.811 54.840 -0.247 0.000 1.045 58 L CB 0.185 41.819 42.059 -0.708 0.000 1.351 58 L HN 0.640 nan 8.230 nan 0.000 0.419 59 Q N 2.252 122.069 119.800 0.028 0.000 2.096 59 Q HA -0.157 4.183 4.340 -0.000 0.000 0.208 59 Q C 0.502 176.517 176.000 0.024 0.000 0.993 59 Q CA 1.596 57.417 55.803 0.029 0.000 0.862 59 Q CB 0.134 28.909 28.738 0.063 0.000 0.915 59 Q HN 0.727 nan 8.270 nan 0.000 0.416 60 R N -2.364 118.175 120.500 0.064 0.000 2.663 60 R HA 0.519 4.859 4.340 -0.000 0.000 0.267 60 R C -1.438 174.944 176.300 0.137 0.000 1.038 60 R CA 0.110 56.253 56.100 0.071 0.000 0.886 60 R CB 1.543 31.882 30.300 0.066 0.000 1.249 60 R HN 0.178 nan 8.270 nan 0.000 0.463 61 G N 1.031 109.926 108.800 0.157 0.000 2.707 61 G HA2 0.534 4.494 3.960 -0.000 0.000 0.299 61 G HA3 0.534 4.494 3.960 -0.000 0.000 0.299 61 G C -1.474 173.529 174.900 0.172 0.000 1.442 61 G CA -0.278 45.019 45.100 0.330 0.000 1.009 61 G HN 0.407 nan 8.290 nan 0.000 0.515 62 S N -0.305 115.514 115.700 0.197 0.000 2.536 62 S HA 0.836 5.306 4.470 -0.000 0.000 0.287 62 S C 0.069 174.597 174.600 -0.120 0.000 1.101 62 S CA -0.450 57.679 58.200 -0.118 0.000 0.950 62 S CB 1.977 65.168 63.200 -0.015 0.000 1.056 62 S HN 1.228 nan 8.310 nan 0.000 0.481 63 A N 1.872 124.393 122.820 -0.498 0.000 2.306 63 A HA 0.883 5.203 4.320 -0.000 0.000 0.330 63 A C -1.537 175.701 177.584 -0.577 0.000 1.146 63 A CA -0.377 51.479 52.037 -0.301 0.000 0.827 63 A CB 0.437 19.241 19.000 -0.326 0.000 1.178 63 A HN 0.741 nan 8.150 nan 0.000 0.490 64 Y N -0.358 119.938 120.300 -0.007 0.000 2.588 64 Y HA 0.547 5.097 4.550 -0.000 0.000 0.343 64 Y C 1.123 177.027 175.900 0.007 0.000 1.065 64 Y CA 0.164 58.255 58.100 -0.015 0.000 1.038 64 Y CB 1.687 40.121 38.460 -0.044 0.000 1.297 64 Y HN 1.440 nan 8.280 nan 0.000 0.467 65 G N 1.029 109.928 108.800 0.164 0.000 2.627 65 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.312 65 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.312 65 G C 1.341 176.309 174.900 0.114 0.000 1.299 65 G CA 0.736 45.909 45.100 0.121 0.000 0.989 65 G HN 1.427 nan 8.290 nan 0.000 0.547 66 G N -0.925 107.955 108.800 0.134 0.000 2.513 66 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.219 66 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.219 66 G C 1.924 176.992 174.900 0.280 0.000 1.160 66 G CA 2.648 47.865 45.100 0.196 0.000 0.767 66 G HN 1.355 nan 8.290 nan 0.000 0.571 67 V N 0.498 120.522 119.914 0.183 0.000 2.370 67 V HA -0.199 3.921 4.120 -0.000 0.000 0.252 67 V C 2.731 178.949 176.094 0.207 0.000 1.068 67 V CA 1.875 64.259 62.300 0.140 0.000 1.061 67 V CB -0.424 31.422 31.823 0.037 0.000 0.656 67 V HN 0.355 nan 8.190 nan 0.000 0.455 68 L N 0.567 121.851 121.223 0.103 0.000 2.109 68 L HA -0.065 4.275 4.340 -0.000 0.000 0.207 68 L C 2.449 179.350 176.870 0.052 0.000 1.086 68 L CA 2.355 57.205 54.840 0.017 0.000 0.760 68 L CB -0.386 41.632 42.059 -0.068 0.000 0.910 68 L HN 0.518 nan 8.230 nan 0.000 0.437 69 S N -2.387 113.368 115.700 0.091 0.000 2.492 69 S HA 0.119 4.589 4.470 -0.000 0.000 0.218 69 S C 1.296 175.930 174.600 0.056 0.000 1.016 69 S CA 0.100 58.337 58.200 0.060 0.000 0.916 69 S CB -0.242 62.987 63.200 0.048 0.000 0.791 69 S HN 0.442 nan 8.310 nan 0.000 0.513 70 N N 0.288 119.058 118.700 0.115 0.000 2.205 70 N HA 0.405 5.145 4.740 -0.000 0.000 0.201 70 N C -1.080 174.240 175.510 -0.316 0.000 1.128 70 N CA 0.097 53.094 53.050 -0.087 0.000 0.867 70 N CB 0.365 38.758 38.487 -0.155 0.000 0.996 70 N HN 0.363 nan 8.380 nan 0.000 0.503 71 F N 0.115 120.087 119.950 0.037 0.000 2.620 71 F HA 0.500 5.027 4.527 -0.000 0.000 0.320 71 F C 0.208 176.038 175.800 0.051 0.000 1.069 71 F CA -1.226 56.805 58.000 0.052 0.000 0.953 71 F CB 1.614 40.661 39.000 0.078 0.000 1.322 71 F HN -0.264 nan 8.300 nan 0.000 0.479 72 S N 0.099 115.962 115.700 0.271 0.000 2.538 72 S HA 0.979 5.449 4.470 -0.000 0.000 0.288 72 S C -0.712 174.026 174.600 0.229 0.000 1.108 72 S CA -0.433 57.875 58.200 0.180 0.000 0.971 72 S CB 1.807 65.069 63.200 0.104 0.000 1.041 72 S HN 1.230 nan 8.310 nan 0.000 0.483 73 G N 0.844 109.780 108.800 0.228 0.000 2.600 73 G HA2 0.726 4.686 3.960 -0.000 0.000 0.293 73 G HA3 0.726 4.686 3.960 -0.000 0.000 0.293 73 G C -0.847 174.212 174.900 0.265 0.000 1.408 73 G CA -0.144 45.109 45.100 0.256 0.000 0.782 73 G HN 1.291 nan 8.290 nan 0.000 0.482 74 T N -2.894 111.803 114.554 0.240 0.000 2.930 74 T HA 0.751 5.101 4.350 -0.000 0.000 0.290 74 T C -1.145 173.671 174.700 0.194 0.000 1.052 74 T CA -0.895 61.339 62.100 0.223 0.000 1.017 74 T CB 1.881 70.831 68.868 0.135 0.000 1.137 74 T HN 1.523 nan 8.240 nan 0.000 0.511 75 V N 1.118 121.153 119.914 0.202 0.000 2.444 75 V HA 0.612 4.732 4.120 -0.000 0.000 0.294 75 V C -0.550 175.678 176.094 0.223 0.000 1.022 75 V CA -0.873 61.490 62.300 0.105 0.000 0.850 75 V CB 1.305 33.157 31.823 0.050 0.000 0.992 75 V HN 1.027 nan 8.190 nan 0.000 0.426 76 K N 6.001 126.518 120.400 0.195 0.000 2.268 76 K HA 0.318 4.638 4.320 -0.000 0.000 0.276 76 K C -1.648 175.063 176.600 0.185 0.000 1.080 76 K CA -0.590 55.821 56.287 0.206 0.000 0.910 76 K CB 0.607 33.240 32.500 0.222 0.000 1.163 76 K HN 0.743 nan 8.250 nan 0.000 0.465 77 Y N 3.752 124.117 120.300 0.108 0.000 2.491 77 Y HA 0.141 4.691 4.550 -0.000 0.000 0.334 77 Y C -0.087 175.835 175.900 0.036 0.000 0.969 77 Y CA -0.419 57.670 58.100 -0.018 0.000 1.241 77 Y CB 0.744 39.158 38.460 -0.077 0.000 1.105 77 Y HN 0.781 nan 8.280 nan 0.000 0.503 78 S N 4.241 119.721 115.700 -0.366 0.000 3.797 78 S HA -0.151 4.319 4.470 -0.000 0.000 0.374 78 S C 1.110 175.624 174.600 -0.143 0.000 0.970 78 S CA 1.525 59.508 58.200 -0.362 0.000 1.177 78 S CB -1.579 61.242 63.200 -0.632 0.000 0.891 78 S HN 2.222 nan 8.310 nan 0.000 0.491 79 G N -0.586 108.171 108.800 -0.071 0.000 2.320 79 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.242 79 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.242 79 G C 0.253 175.137 174.900 -0.026 0.000 1.033 79 G CA 0.467 45.541 45.100 -0.043 0.000 0.620 79 G HN 1.530 nan 8.290 nan 0.000 0.517 80 S N -0.173 115.541 115.700 0.022 0.000 2.681 80 S HA 0.795 5.265 4.470 -0.000 0.000 0.299 80 S C -0.038 174.528 174.600 -0.055 0.000 1.113 80 S CA 0.019 58.191 58.200 -0.047 0.000 1.013 80 S CB 1.934 65.107 63.200 -0.045 0.000 1.076 80 S HN 0.526 nan 8.310 nan 0.000 0.534 81 S N 0.491 115.991 115.700 -0.332 0.000 2.532 81 S HA 0.808 5.278 4.470 -0.000 0.000 0.301 81 S C -1.698 172.576 174.600 -0.544 0.000 1.083 81 S CA -0.476 57.590 58.200 -0.222 0.000 1.025 81 S CB 0.568 63.691 63.200 -0.130 0.000 1.056 81 S HN 0.559 nan 8.310 nan 0.000 0.494 82 Y N 0.135 120.473 120.300 0.064 0.000 2.625 82 Y HA 0.446 4.996 4.550 -0.000 0.000 0.338 82 Y C -2.720 173.240 175.900 0.099 0.000 1.123 82 Y CA -2.454 55.689 58.100 0.071 0.000 1.046 82 Y CB 0.410 38.916 38.460 0.076 0.000 1.299 82 Y HN 0.400 nan 8.280 nan 0.000 0.464 83 P HA 0.098 nan 4.420 nan 0.000 0.267 83 P C -1.144 176.301 177.300 0.241 0.000 1.205 83 P CA 0.455 63.666 63.100 0.185 0.000 0.765 83 P CB 0.219 31.989 31.700 0.116 0.000 0.828 84 F N 5.479 125.470 119.950 0.069 0.000 2.518 84 F HA 0.522 5.049 4.527 -0.000 0.000 0.323 84 F C -2.487 173.330 175.800 0.028 0.000 1.129 84 F CA -2.941 55.086 58.000 0.045 0.000 0.920 84 F CB 1.269 40.297 39.000 0.046 0.000 1.160 84 F HN 0.236 nan 8.300 nan 0.000 0.440 85 P HA 0.019 nan 4.420 nan 0.000 0.266 85 P C -0.509 176.659 177.300 -0.220 0.000 1.180 85 P CA 0.249 62.887 63.100 -0.770 0.000 0.765 85 P CB 0.387 31.780 31.700 -0.512 0.000 0.806 86 T N -1.644 112.867 114.554 -0.071 0.000 2.868 86 T HA 0.312 4.662 4.350 -0.000 0.000 0.292 86 T C 0.915 175.617 174.700 0.003 0.000 1.028 86 T CA 0.243 62.373 62.100 0.050 0.000 1.059 86 T CB 0.442 69.357 68.868 0.079 0.000 0.991 86 T HN 0.515 nan 8.240 nan 0.000 0.531 87 T N -2.503 112.069 114.554 0.030 0.000 3.016 87 T HA 0.369 4.719 4.350 -0.000 0.000 0.271 87 T C 0.559 175.271 174.700 0.019 0.000 0.968 87 T CA 0.100 62.211 62.100 0.017 0.000 0.891 87 T CB -0.134 68.750 68.868 0.028 0.000 1.149 87 T HN 1.061 nan 8.240 nan 0.000 0.524 88 S N 0.440 116.151 115.700 0.019 0.000 2.570 88 S HA 0.534 5.004 4.470 -0.000 0.000 0.270 88 S C -1.215 173.366 174.600 -0.031 0.000 1.149 88 S CA -0.971 57.233 58.200 0.007 0.000 0.837 88 S CB 2.163 65.383 63.200 0.033 0.000 1.124 88 S HN 0.370 nan 8.310 nan 0.000 0.465 89 E N 1.212 121.395 120.200 -0.028 0.000 2.324 89 E HA 0.299 4.649 4.350 -0.000 0.000 0.271 89 E C 0.104 176.651 176.600 -0.089 0.000 1.028 89 E CA -0.207 56.162 56.400 -0.051 0.000 0.890 89 E CB 0.646 30.335 29.700 -0.020 0.000 1.004 89 E HN 0.606 nan 8.360 nan 0.000 0.431 90 T N 4.370 118.813 114.554 -0.185 0.000 2.748 90 T HA 0.184 4.534 4.350 -0.000 0.000 0.304 90 T C -2.194 172.480 174.700 -0.043 0.000 1.041 90 T CA -1.265 60.675 62.100 -0.268 0.000 1.033 90 T CB 0.535 69.122 68.868 -0.468 0.000 0.995 90 T HN 0.462 nan 8.240 nan 0.000 0.536 91 P HA 0.251 nan 4.420 nan 0.000 0.274 91 P C -1.016 176.400 177.300 0.194 0.000 1.246 91 P CA -0.335 62.838 63.100 0.122 0.000 0.795 91 P CB 0.351 32.147 31.700 0.160 0.000 1.006 92 R N 0.336 120.915 120.500 0.131 0.000 2.297 92 R HA 0.571 4.911 4.340 -0.000 0.000 0.308 92 R C -0.997 175.415 176.300 0.187 0.000 1.029 92 R CA -0.805 55.403 56.100 0.179 0.000 0.929 92 R CB 0.287 30.626 30.300 0.065 0.000 1.046 92 R HN 0.097 nan 8.270 nan 0.000 0.461 93 V N 3.614 123.701 119.914 0.288 0.000 2.713 93 V HA 0.353 4.473 4.120 -0.000 0.000 0.307 93 V C 0.247 176.543 176.094 0.336 0.000 1.052 93 V CA -0.823 61.607 62.300 0.216 0.000 0.967 93 V CB 1.699 33.624 31.823 0.170 0.000 1.019 93 V HN 0.715 nan 8.190 nan 0.000 0.459 94 V N 2.058 122.108 119.914 0.225 0.000 2.581 94 V HA 0.667 4.787 4.120 -0.000 0.000 0.303 94 V C -1.449 174.710 176.094 0.108 0.000 1.041 94 V CA -0.552 61.921 62.300 0.288 0.000 0.907 94 V CB 1.499 33.483 31.823 0.268 0.000 0.994 94 V HN 0.647 nan 8.190 nan 0.000 0.442 95 Y N 4.571 124.968 120.300 0.162 0.000 2.328 95 Y HA 0.563 5.113 4.550 -0.000 0.000 0.336 95 Y C 0.710 176.684 175.900 0.124 0.000 0.960 95 Y CA -0.947 57.255 58.100 0.170 0.000 1.134 95 Y CB 1.935 40.563 38.460 0.280 0.000 1.166 95 Y HN 0.851 nan 8.280 nan 0.000 0.464 96 N N 1.901 120.695 118.700 0.157 0.000 2.687 96 N HA 0.300 5.040 4.740 -0.000 0.000 0.275 96 N C -1.116 174.450 175.510 0.093 0.000 1.789 96 N CA -0.269 52.851 53.050 0.116 0.000 0.806 96 N CB 1.474 40.004 38.487 0.072 0.000 1.256 96 N HN 0.394 nan 8.380 nan 0.000 0.500 97 S N 0.297 116.073 115.700 0.126 0.000 2.578 97 S HA 0.256 4.726 4.470 -0.000 0.000 0.285 97 S C 0.120 174.778 174.600 0.097 0.000 1.126 97 S CA -0.646 57.604 58.200 0.084 0.000 0.878 97 S CB 1.482 64.719 63.200 0.062 0.000 1.091 97 S HN 0.352 nan 8.310 nan 0.000 0.450 98 R N 1.184 121.693 120.500 0.015 0.000 2.280 98 R HA 0.060 4.400 4.340 -0.000 0.000 0.207 98 R C 0.209 176.448 176.300 -0.100 0.000 1.043 98 R CA 0.783 56.834 56.100 -0.081 0.000 1.006 98 R CB -0.344 29.861 30.300 -0.159 0.000 0.885 98 R HN 0.617 nan 8.270 nan 0.000 0.467 99 T N 1.686 116.235 114.554 -0.008 0.000 2.851 99 T HA 0.030 4.380 4.350 -0.000 0.000 0.298 99 T C -0.172 174.584 174.700 0.093 0.000 0.977 99 T CA -0.313 61.788 62.100 0.003 0.000 1.126 99 T CB 0.985 69.858 68.868 0.008 0.000 0.916 99 T HN -0.013 nan 8.240 nan 0.000 0.529 100 D N 3.355 123.803 120.400 0.080 0.000 2.389 100 D HA 0.055 4.695 4.640 -0.000 0.000 0.263 100 D C 0.331 176.786 176.300 0.259 0.000 1.255 100 D CA 0.501 54.609 54.000 0.181 0.000 0.914 100 D CB 0.537 41.382 40.800 0.074 0.000 1.116 100 D HN 0.449 nan 8.370 nan 0.000 0.502 101 K N 3.408 124.027 120.400 0.365 0.000 2.123 101 K HA 0.513 4.833 4.320 -0.000 0.000 0.248 101 K C -2.754 174.134 176.600 0.480 0.000 0.969 101 K CA -1.835 54.666 56.287 0.356 0.000 0.882 101 K CB 1.594 34.214 32.500 0.200 0.000 1.080 101 K HN -0.017 nan 8.250 nan 0.000 0.441 102 P HA 0.070 nan 4.420 nan 0.000 0.276 102 P C -1.643 175.772 177.300 0.192 0.000 1.252 102 P CA -0.290 62.800 63.100 -0.017 0.000 0.802 102 P CB 0.312 31.957 31.700 -0.091 0.000 1.035 103 W N 4.700 125.898 121.300 -0.170 0.000 2.298 103 W HA 0.344 5.004 4.660 -0.000 0.000 0.327 103 W C -2.185 174.312 176.519 -0.037 0.000 0.988 103 W CA -3.034 54.314 57.345 0.005 0.000 1.448 103 W CB 0.264 29.636 29.460 -0.147 0.000 1.243 103 W HN 0.247 nan 8.180 nan 0.000 0.388 104 P HA -0.017 nan 4.420 nan 0.000 0.252 104 P C -0.773 176.369 177.300 -0.263 0.000 1.635 104 P CA 0.699 63.675 63.100 -0.207 0.000 1.206 104 P CB 0.150 31.725 31.700 -0.208 0.000 1.911 105 V N 2.470 122.166 119.914 -0.363 0.000 2.638 105 V HA 0.788 4.908 4.120 -0.000 0.000 0.306 105 V C -0.086 175.823 176.094 -0.307 0.000 1.052 105 V CA -0.858 61.203 62.300 -0.399 0.000 0.885 105 V CB 2.063 33.360 31.823 -0.878 0.000 0.999 105 V HN 0.541 nan 8.190 nan 0.000 0.424 106 A N 4.357 127.037 122.820 -0.232 0.000 2.488 106 A HA 0.883 5.203 4.320 -0.000 0.000 0.298 106 A C -1.795 175.596 177.584 -0.322 0.000 1.044 106 A CA -0.507 51.358 52.037 -0.286 0.000 0.693 106 A CB 1.584 20.432 19.000 -0.253 0.000 1.272 106 A HN 0.622 nan 8.150 nan 0.000 0.402 107 L N 1.831 122.783 121.223 -0.451 0.000 2.275 107 L HA 0.483 4.823 4.340 -0.000 0.000 0.288 107 L C -1.114 175.463 176.870 -0.488 0.000 1.046 107 L CA -0.074 54.489 54.840 -0.462 0.000 0.805 107 L CB 0.465 42.205 42.059 -0.531 0.000 1.193 107 L HN 0.623 nan 8.230 nan 0.000 0.426 108 Y N 4.956 125.178 120.300 -0.130 0.000 2.478 108 Y HA 0.525 5.075 4.550 -0.000 0.000 0.329 108 Y C -0.397 175.507 175.900 0.007 0.000 0.967 108 Y CA -0.425 57.647 58.100 -0.048 0.000 1.255 108 Y CB 0.948 39.396 38.460 -0.021 0.000 1.103 108 Y HN 0.323 nan 8.280 nan 0.000 0.497 109 L N 3.798 125.074 121.223 0.089 0.000 2.313 109 L HA 0.615 4.955 4.340 -0.000 0.000 0.283 109 L C -0.366 176.727 176.870 0.372 0.000 1.013 109 L CA -0.629 54.314 54.840 0.172 0.000 0.816 109 L CB 1.850 43.818 42.059 -0.152 0.000 1.236 109 L HN 0.443 nan 8.230 nan 0.000 0.419 110 T N 3.153 117.967 114.554 0.433 0.000 2.786 110 T HA 0.388 4.738 4.350 -0.000 0.000 0.283 110 T C -2.532 172.267 174.700 0.166 0.000 0.992 110 T CA -1.473 60.808 62.100 0.302 0.000 0.954 110 T CB 1.785 70.748 68.868 0.158 0.000 0.934 110 T HN 0.247 nan 8.240 nan 0.000 0.440 111 P HA 0.150 nan 4.420 nan 0.000 0.269 111 P C -0.149 176.981 177.300 -0.283 0.000 1.209 111 P CA -0.548 62.188 63.100 -0.606 0.000 0.776 111 P CB 0.370 31.790 31.700 -0.466 0.000 0.876 112 V N -0.237 119.499 119.914 -0.297 0.000 2.785 112 V HA 0.238 4.358 4.120 -0.000 0.000 0.300 112 V C 1.525 177.550 176.094 -0.116 0.000 1.062 112 V CA 0.233 62.447 62.300 -0.143 0.000 1.029 112 V CB 0.731 32.489 31.823 -0.108 0.000 1.024 112 V HN 0.659 nan 8.190 nan 0.000 0.477 113 S N 1.506 117.169 115.700 -0.062 0.000 2.402 113 S HA -0.211 4.259 4.470 -0.000 0.000 0.233 113 S C 1.690 176.268 174.600 -0.037 0.000 1.030 113 S CA 1.677 59.855 58.200 -0.038 0.000 1.003 113 S CB -1.027 62.170 63.200 -0.006 0.000 0.813 113 S HN 1.594 nan 8.310 nan 0.000 0.477 114 S N 1.462 117.135 115.700 -0.044 0.000 2.603 114 S HA 0.518 4.988 4.470 -0.000 0.000 0.220 114 S C 0.778 175.346 174.600 -0.052 0.000 0.967 114 S CA -0.003 58.177 58.200 -0.034 0.000 0.920 114 S CB -0.643 62.542 63.200 -0.026 0.000 0.773 114 S HN 0.819 nan 8.310 nan 0.000 0.529 115 A N 1.834 124.597 122.820 -0.095 0.000 2.545 115 A HA 0.538 4.858 4.320 -0.000 0.000 0.253 115 A C 1.316 178.863 177.584 -0.061 0.000 1.074 115 A CA 0.127 52.093 52.037 -0.119 0.000 0.760 115 A CB -0.594 18.267 19.000 -0.231 0.000 1.005 115 A HN 0.507 nan 8.150 nan 0.000 0.506 116 G N 2.413 111.193 108.800 -0.032 0.000 2.434 116 G HA2 0.243 4.203 3.960 -0.000 0.000 0.150 116 G HA3 0.243 4.203 3.960 -0.000 0.000 0.150 116 G C 1.116 176.017 174.900 0.001 0.000 1.744 116 G CA 0.867 45.964 45.100 -0.005 0.000 0.973 116 G HN 1.189 nan 8.290 nan 0.000 0.397 117 G N -1.791 107.020 108.800 0.017 0.000 2.797 117 G HA2 0.285 4.245 3.960 -0.000 0.000 0.211 117 G HA3 0.285 4.245 3.960 -0.000 0.000 0.211 117 G C -0.000 174.923 174.900 0.039 0.000 1.236 117 G CA 0.399 45.514 45.100 0.025 0.000 0.833 117 G HN 0.520 nan 8.290 nan 0.000 0.624 118 V N 2.732 122.675 119.914 0.048 0.000 2.338 118 V HA 0.481 4.601 4.120 -0.000 0.000 0.255 118 V C 1.236 177.382 176.094 0.088 0.000 1.082 118 V CA 0.293 62.634 62.300 0.069 0.000 0.951 118 V CB 0.602 32.463 31.823 0.064 0.000 1.102 118 V HN 0.478 nan 8.190 nan 0.000 0.489 119 A N 6.126 129.020 122.820 0.122 0.000 2.169 119 A HA 0.402 4.722 4.320 -0.000 0.000 0.212 119 A C 0.727 178.471 177.584 0.265 0.000 1.153 119 A CA 0.630 52.774 52.037 0.178 0.000 0.756 119 A CB 0.033 19.135 19.000 0.170 0.000 0.813 119 A HN 0.638 nan 8.150 nan 0.000 0.471 120 I N 0.134 120.822 120.570 0.198 0.000 2.571 120 I HA 0.214 4.384 4.170 -0.000 0.000 0.286 120 I C -1.249 174.934 176.117 0.110 0.000 1.134 120 I CA -0.874 60.516 61.300 0.151 0.000 1.052 120 I CB 2.225 40.295 38.000 0.116 0.000 1.237 120 I HN -0.136 nan 8.210 nan 0.000 0.435 121 K N 4.099 124.559 120.400 0.100 0.000 2.270 121 K HA 0.530 4.850 4.320 -0.000 0.000 0.276 121 K C 0.137 176.793 176.600 0.094 0.000 1.023 121 K CA -0.178 56.163 56.287 0.090 0.000 0.955 121 K CB 1.019 33.570 32.500 0.086 0.000 0.975 121 K HN 0.641 nan 8.250 nan 0.000 0.471 122 A N 1.763 124.634 122.820 0.085 0.000 2.520 122 A HA 0.422 4.742 4.320 -0.000 0.000 0.245 122 A C 1.258 178.907 177.584 0.107 0.000 1.072 122 A CA 0.728 52.818 52.037 0.088 0.000 0.761 122 A CB -0.860 18.180 19.000 0.066 0.000 1.004 122 A HN 0.937 nan 8.150 nan 0.000 0.499 123 G N 1.670 110.557 108.800 0.146 0.000 2.176 123 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.253 123 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.253 123 G C 0.512 175.590 174.900 0.297 0.000 0.979 123 G CA 0.719 45.935 45.100 0.194 0.000 0.641 123 G HN 2.069 nan 8.290 nan 0.000 0.530 124 S N -0.224 115.610 115.700 0.224 0.000 2.610 124 S HA 0.704 5.174 4.470 -0.000 0.000 0.273 124 S C 0.181 174.799 174.600 0.030 0.000 1.274 124 S CA -0.543 57.759 58.200 0.170 0.000 1.023 124 S CB 2.303 65.566 63.200 0.105 0.000 0.962 124 S HN 1.386 nan 8.310 nan 0.000 0.523 125 L N 2.414 123.525 121.223 -0.186 0.000 2.433 125 L HA 0.395 4.735 4.340 -0.000 0.000 0.275 125 L C 0.403 177.160 176.870 -0.189 0.000 1.128 125 L CA 0.256 54.737 54.840 -0.599 0.000 0.875 125 L CB -0.402 41.284 42.059 -0.621 0.000 1.171 125 L HN 0.915 nan 8.230 nan 0.000 0.463 126 I N 3.984 124.463 120.570 -0.153 0.000 3.081 126 I HA 0.339 4.509 4.170 -0.000 0.000 0.274 126 I C 0.637 176.838 176.117 0.141 0.000 1.178 126 I CA 0.618 61.927 61.300 0.015 0.000 1.460 126 I CB 0.321 38.312 38.000 -0.015 0.000 1.137 126 I HN 0.807 nan 8.210 nan 0.000 0.443 127 A N -0.411 122.482 122.820 0.122 0.000 2.597 127 A HA 0.641 4.961 4.320 -0.000 0.000 0.292 127 A C -1.603 176.109 177.584 0.213 0.000 1.057 127 A CA -0.363 51.859 52.037 0.308 0.000 0.674 127 A CB 1.399 20.577 19.000 0.297 0.000 1.278 127 A HN -0.203 nan 8.150 nan 0.000 0.416 128 V N 1.784 121.903 119.914 0.343 0.000 2.483 128 V HA 0.509 4.629 4.120 -0.000 0.000 0.297 128 V C -0.714 175.559 176.094 0.299 0.000 1.027 128 V CA -0.230 62.215 62.300 0.241 0.000 0.855 128 V CB 1.268 33.212 31.823 0.201 0.000 0.995 128 V HN 0.692 nan 8.190 nan 0.000 0.424 129 L N 6.101 127.524 121.223 0.334 0.000 2.333 129 L HA 0.621 4.961 4.340 -0.000 0.000 0.280 129 L C -0.622 176.524 176.870 0.460 0.000 1.004 129 L CA -0.469 54.624 54.840 0.420 0.000 0.820 129 L CB 2.039 44.404 42.059 0.509 0.000 1.247 129 L HN 0.473 nan 8.230 nan 0.000 0.416 130 I N 4.665 125.442 120.570 0.346 0.000 2.312 130 I HA 0.292 4.462 4.170 -0.000 0.000 0.290 130 I C -0.291 176.000 176.117 0.290 0.000 1.008 130 I CA -0.361 61.087 61.300 0.246 0.000 1.226 130 I CB 1.754 39.837 38.000 0.137 0.000 1.371 130 I HN 0.453 nan 8.210 nan 0.000 0.468 131 L N 7.685 129.047 121.223 0.231 0.000 2.264 131 L HA 0.479 4.819 4.340 -0.000 0.000 0.289 131 L C -0.093 176.857 176.870 0.134 0.000 1.044 131 L CA -0.423 54.486 54.840 0.114 0.000 0.807 131 L CB 0.627 42.519 42.059 -0.277 0.000 1.192 131 L HN 0.622 nan 8.230 nan 0.000 0.425 132 R N 5.087 125.651 120.500 0.106 0.000 2.343 132 R HA 0.332 4.672 4.340 -0.000 0.000 0.320 132 R C -1.097 175.201 176.300 -0.003 0.000 0.956 132 R CA -0.544 55.605 56.100 0.083 0.000 0.836 132 R CB 1.116 31.455 30.300 0.065 0.000 1.151 132 R HN 0.635 nan 8.270 nan 0.000 0.450 133 Q N 3.788 123.555 119.800 -0.054 0.000 2.331 133 Q HA 0.328 4.668 4.340 -0.000 0.000 0.267 133 Q C -1.258 174.634 176.000 -0.179 0.000 1.006 133 Q CA -0.354 55.272 55.803 -0.294 0.000 0.818 133 Q CB 2.022 30.224 28.738 -0.894 0.000 1.276 133 Q HN 0.894 nan 8.270 nan 0.000 0.450 134 T N 0.980 115.456 114.554 -0.129 0.000 2.676 134 T HA 0.775 5.125 4.350 -0.000 0.000 0.269 134 T C -0.456 174.184 174.700 -0.099 0.000 0.952 134 T CA -0.649 61.408 62.100 -0.071 0.000 1.040 134 T CB 1.203 70.105 68.868 0.057 0.000 1.352 134 T HN 0.763 nan 8.240 nan 0.000 0.554 135 N N -1.263 117.405 118.700 -0.053 0.000 3.116 135 N HA 0.197 4.937 4.740 -0.000 0.000 0.244 135 N C -1.316 174.160 175.510 -0.057 0.000 1.485 135 N CA -0.958 51.955 53.050 -0.229 0.000 0.884 135 N CB 0.144 38.577 38.487 -0.089 0.000 1.415 135 N HN 0.848 nan 8.380 nan 0.000 0.524 136 N N -1.609 117.025 118.700 -0.110 0.000 2.378 136 N HA 0.087 4.827 4.740 -0.000 0.000 0.243 136 N C -0.644 174.962 175.510 0.159 0.000 1.137 136 N CA -0.363 52.752 53.050 0.109 0.000 0.862 136 N CB 0.043 38.611 38.487 0.135 0.000 1.116 136 N HN 0.488 nan 8.380 nan 0.000 0.499 137 Y N 1.581 121.871 120.300 -0.017 0.000 2.701 137 Y HA 0.259 4.809 4.550 -0.000 0.000 0.275 137 Y C -0.081 175.813 175.900 -0.010 0.000 1.133 137 Y CA 0.080 58.175 58.100 -0.009 0.000 1.241 137 Y CB 0.576 39.029 38.460 -0.012 0.000 1.389 137 Y HN 0.315 nan 8.280 nan 0.000 0.486 138 N N -2.115 116.505 118.700 -0.134 0.000 3.526 138 N HA 0.142 4.882 4.740 -0.000 0.000 0.328 138 N C -0.405 175.034 175.510 -0.119 0.000 1.601 138 N CA 0.028 52.944 53.050 -0.223 0.000 0.834 138 N CB 0.798 39.104 38.487 -0.302 0.000 1.983 138 N HN -0.119 nan 8.380 nan 0.000 0.579 139 S N -1.197 114.426 115.700 -0.128 0.000 2.803 139 S HA 0.086 4.556 4.470 -0.000 0.000 0.228 139 S C -0.515 173.971 174.600 -0.190 0.000 0.953 139 S CA -0.219 57.909 58.200 -0.121 0.000 0.983 139 S CB -0.851 62.289 63.200 -0.099 0.000 0.784 139 S HN 0.405 nan 8.310 nan 0.000 0.498 140 D N 3.129 123.386 120.400 -0.237 0.000 2.434 140 D HA 0.249 4.889 4.640 -0.000 0.000 0.252 140 D C -0.596 175.373 176.300 -0.552 0.000 1.185 140 D CA 0.720 54.405 54.000 -0.525 0.000 0.886 140 D CB 0.595 41.155 40.800 -0.401 0.000 1.148 140 D HN 0.258 nan 8.370 nan 0.000 0.483 141 D N 3.467 123.437 120.400 -0.716 0.000 2.363 141 D HA 0.168 4.808 4.640 -0.000 0.000 0.258 141 D C -1.136 174.965 176.300 -0.332 0.000 1.259 141 D CA -0.451 53.320 54.000 -0.382 0.000 0.921 141 D CB -0.201 40.484 40.800 -0.192 0.000 1.201 141 D HN 0.156 nan 8.370 nan 0.000 0.524 142 F N 0.688 120.658 119.950 0.033 0.000 2.470 142 F HA 0.468 4.995 4.527 -0.000 0.000 0.329 142 F C 0.916 176.755 175.800 0.066 0.000 1.072 142 F CA -0.921 57.093 58.000 0.025 0.000 0.989 142 F CB 1.761 40.801 39.000 0.066 0.000 1.193 142 F HN -0.127 nan 8.300 nan 0.000 0.481 143 Q N 1.891 121.789 119.800 0.163 0.000 2.333 143 Q HA 0.413 4.753 4.340 -0.000 0.000 0.267 143 Q C -1.685 174.249 176.000 -0.110 0.000 1.012 143 Q CA -0.768 55.092 55.803 0.095 0.000 0.824 143 Q CB 2.512 31.262 28.738 0.019 0.000 1.290 143 Q HN 0.459 nan 8.270 nan 0.000 0.449 144 F N 1.556 121.410 119.950 -0.161 0.000 2.375 144 F HA 0.304 4.831 4.527 -0.000 0.000 0.361 144 F C -0.148 175.278 175.800 -0.624 0.000 1.117 144 F CA -0.816 56.938 58.000 -0.410 0.000 1.037 144 F CB 1.258 40.073 39.000 -0.309 0.000 1.192 144 F HN 0.168 nan 8.300 nan 0.000 0.452 145 V N 3.308 122.893 119.914 -0.547 0.000 2.383 145 V HA 0.202 4.322 4.120 -0.000 0.000 0.275 145 V C -0.868 174.869 176.094 -0.594 0.000 1.036 145 V CA -0.894 61.156 62.300 -0.416 0.000 0.889 145 V CB 0.446 32.139 31.823 -0.217 0.000 0.985 145 V HN 0.618 nan 8.190 nan 0.000 0.459 146 W N 3.858 125.187 121.300 0.049 0.000 2.376 146 W HA 0.511 5.171 4.660 -0.000 0.000 0.312 146 W C 0.192 176.734 176.519 0.038 0.000 1.060 146 W CA -0.666 56.709 57.345 0.049 0.000 1.221 146 W CB 0.732 30.253 29.460 0.102 0.000 1.281 146 W HN 0.391 nan 8.180 nan 0.000 0.456 147 N N 4.409 123.214 118.700 0.175 0.000 2.485 147 N HA 0.234 4.974 4.740 -0.000 0.000 0.243 147 N C -0.656 174.899 175.510 0.076 0.000 0.987 147 N CA -0.394 52.700 53.050 0.074 0.000 0.940 147 N CB 1.168 39.714 38.487 0.098 0.000 1.122 147 N HN 0.228 nan 8.380 nan 0.000 0.509 148 I N 3.154 123.725 120.570 0.002 0.000 2.322 148 I HA 0.198 4.368 4.170 -0.000 0.000 0.292 148 I C -0.030 176.023 176.117 -0.106 0.000 1.060 148 I CA -0.388 60.911 61.300 -0.001 0.000 1.309 148 I CB -1.084 36.926 38.000 0.017 0.000 1.415 148 I HN 0.235 nan 8.210 nan 0.000 0.492 149 Y N 3.829 124.113 120.300 -0.028 0.000 2.420 149 Y HA 0.622 5.172 4.550 -0.000 0.000 0.334 149 Y C 0.622 176.579 175.900 0.094 0.000 1.094 149 Y CA -0.796 57.338 58.100 0.056 0.000 1.126 149 Y CB 1.787 40.331 38.460 0.140 0.000 1.217 149 Y HN 0.647 nan 8.280 nan 0.000 0.462 150 A N 2.461 125.412 122.820 0.218 0.000 2.290 150 A HA 0.327 4.647 4.320 -0.000 0.000 0.310 150 A C 0.514 178.206 177.584 0.180 0.000 1.202 150 A CA -0.659 51.470 52.037 0.152 0.000 0.837 150 A CB 0.299 19.352 19.000 0.087 0.000 1.139 150 A HN 0.909 nan 8.150 nan 0.000 0.509 151 N N 1.298 120.088 118.700 0.150 0.000 2.457 151 N HA -0.043 4.697 4.740 -0.000 0.000 0.180 151 N C 0.040 175.599 175.510 0.081 0.000 1.050 151 N CA 0.717 53.837 53.050 0.117 0.000 0.906 151 N CB 0.116 38.658 38.487 0.092 0.000 0.968 151 N HN 0.897 nan 8.380 nan 0.000 0.445 152 N N -0.200 118.546 118.700 0.076 0.000 2.647 152 N HA 0.144 4.884 4.740 -0.000 0.000 0.266 152 N C -1.580 173.969 175.510 0.066 0.000 1.373 152 N CA -0.496 52.591 53.050 0.062 0.000 0.807 152 N CB 1.216 39.733 38.487 0.050 0.000 1.513 152 N HN -0.307 nan 8.380 nan 0.000 0.505 153 D N 0.237 120.674 120.400 0.062 0.000 2.382 153 D HA 0.234 4.874 4.640 -0.000 0.000 0.245 153 D C -0.306 176.037 176.300 0.072 0.000 1.120 153 D CA 0.017 54.058 54.000 0.069 0.000 0.890 153 D CB 1.586 42.424 40.800 0.063 0.000 1.201 153 D HN 0.220 nan 8.370 nan 0.000 0.433 154 V N 3.106 123.075 119.914 0.092 0.000 2.293 154 V HA 0.138 4.258 4.120 -0.000 0.000 0.275 154 V C 0.281 176.451 176.094 0.127 0.000 1.021 154 V CA -0.730 61.636 62.300 0.109 0.000 0.815 154 V CB 1.532 33.435 31.823 0.133 0.000 1.025 154 V HN 0.242 nan 8.190 nan 0.000 0.448 155 V N 5.803 125.773 119.914 0.092 0.000 2.546 155 V HA 0.335 4.455 4.120 -0.000 0.000 0.284 155 V C 0.114 176.250 176.094 0.069 0.000 1.050 155 V CA -0.273 62.071 62.300 0.074 0.000 0.981 155 V CB 1.949 33.803 31.823 0.052 0.000 0.990 155 V HN 0.561 nan 8.190 nan 0.000 0.474 156 V N 7.745 127.686 119.914 0.045 0.000 2.313 156 V HA 0.313 4.433 4.120 -0.000 0.000 0.278 156 V C -2.270 173.826 176.094 0.003 0.000 1.017 156 V CA -1.926 60.383 62.300 0.015 0.000 0.823 156 V CB 1.546 33.346 31.823 -0.039 0.000 1.010 156 V HN 0.786 nan 8.190 nan 0.000 0.443 157 P HA 0.009 nan 4.420 nan 0.000 0.265 157 P C 0.208 177.502 177.300 -0.010 0.000 1.187 157 P CA 0.391 63.491 63.100 -0.001 0.000 0.766 157 P CB 0.333 32.031 31.700 -0.004 0.000 0.820 158 T N 2.251 116.802 114.554 -0.005 0.000 2.901 158 T HA 0.433 4.783 4.350 -0.000 0.000 0.301 158 T C 0.711 175.398 174.700 -0.022 0.000 1.012 158 T CA -0.206 61.892 62.100 -0.005 0.000 1.135 158 T CB -0.253 68.624 68.868 0.015 0.000 0.936 158 T HN 0.427 nan 8.240 nan 0.000 0.539 159 G N 2.685 111.468 108.800 -0.028 0.000 2.543 159 G HA2 0.605 4.565 3.960 -0.000 0.000 0.290 159 G HA3 0.605 4.565 3.960 -0.000 0.000 0.290 159 G C 0.366 175.225 174.900 -0.069 0.000 1.310 159 G CA -0.449 44.617 45.100 -0.056 0.000 1.025 159 G HN 1.018 nan 8.290 nan 0.000 0.502 160 G N -2.017 106.705 108.800 -0.131 0.000 2.528 160 G HA2 0.429 4.389 3.960 -0.000 0.000 0.289 160 G HA3 0.429 4.389 3.960 -0.000 0.000 0.289 160 G C 0.070 174.961 174.900 -0.015 0.000 1.192 160 G CA -0.316 44.691 45.100 -0.154 0.000 0.921 160 G HN 0.789 nan 8.290 nan 0.000 0.512 161 c N -0.721 117.949 118.600 0.117 0.000 2.396 161 c HA 0.502 5.072 4.570 -0.000 0.000 0.359 161 c C 0.341 174.237 174.090 -0.324 0.000 1.307 161 c CA -0.336 55.910 56.329 -0.138 0.000 2.392 161 c CB 1.153 43.560 42.510 -0.171 0.000 2.245 161 c HN 0.758 nan 8.230 nan 0.000 0.615 162 D N -0.370 119.642 120.400 -0.646 0.000 2.308 162 D HA 0.453 5.093 4.640 -0.000 0.000 0.242 162 D C -0.872 175.061 176.300 -0.611 0.000 1.059 162 D CA -0.190 53.421 54.000 -0.648 0.000 0.830 162 D CB 1.219 41.531 40.800 -0.813 0.000 1.161 162 D HN 0.245 nan 8.370 nan 0.000 0.494 163 V N 3.807 123.465 119.914 -0.427 0.000 2.218 163 V HA 0.188 4.308 4.120 -0.000 0.000 0.261 163 V C -0.008 175.981 176.094 -0.174 0.000 1.142 163 V CA -0.621 61.448 62.300 -0.386 0.000 0.965 163 V CB 0.294 31.831 31.823 -0.476 0.000 1.190 163 V HN 0.598 nan 8.190 nan 0.000 0.478 164 S N 4.089 119.736 115.700 -0.088 0.000 2.506 164 S HA 0.489 4.959 4.470 -0.000 0.000 0.291 164 S C 0.440 175.035 174.600 -0.009 0.000 1.230 164 S CA -0.039 58.170 58.200 0.014 0.000 1.107 164 S CB 0.427 63.697 63.200 0.117 0.000 0.942 164 S HN 0.910 nan 8.310 nan 0.000 0.502 165 A N 3.951 126.764 122.820 -0.012 0.000 2.374 165 A HA 0.553 4.873 4.320 -0.000 0.000 0.305 165 A C 0.838 178.418 177.584 -0.008 0.000 1.053 165 A CA -0.990 51.040 52.037 -0.012 0.000 0.726 165 A CB 1.051 20.041 19.000 -0.016 0.000 1.229 165 A HN 0.751 nan 8.150 nan 0.000 0.431 166 R N 0.537 121.033 120.500 -0.008 0.000 2.096 166 R HA 0.024 4.364 4.340 -0.000 0.000 0.229 166 R C 0.344 176.640 176.300 -0.007 0.000 1.134 166 R CA 2.029 58.125 56.100 -0.006 0.000 0.917 166 R CB 0.010 30.306 30.300 -0.007 0.000 0.832 166 R HN 0.880 nan 8.270 nan 0.000 0.430 167 D N -3.022 117.373 120.400 -0.009 0.000 3.928 167 D HA -0.104 4.536 4.640 -0.000 0.000 0.371 167 D C -1.569 174.724 176.300 -0.011 0.000 1.603 167 D CA -0.331 53.664 54.000 -0.009 0.000 0.908 167 D CB 0.323 41.120 40.800 -0.005 0.000 1.483 167 D HN -0.124 nan 8.370 nan 0.000 0.564 168 V N 2.203 122.112 119.914 -0.008 0.000 2.356 168 V HA 0.272 4.392 4.120 -0.000 0.000 0.244 168 V C -0.143 175.947 176.094 -0.007 0.000 1.120 168 V CA 0.717 63.013 62.300 -0.007 0.000 1.181 168 V CB -0.898 30.924 31.823 -0.000 0.000 1.244 168 V HN 0.466 nan 8.190 nan 0.000 0.487 169 T N 6.399 120.944 114.554 -0.016 0.000 2.871 169 T HA 0.092 4.442 4.350 -0.000 0.000 0.296 169 T C 0.250 174.943 174.700 -0.012 0.000 0.998 169 T CA 0.008 62.097 62.100 -0.017 0.000 1.162 169 T CB 0.714 69.564 68.868 -0.031 0.000 0.947 169 T HN 0.534 nan 8.240 nan 0.000 0.536 170 V N 4.979 124.892 119.914 -0.001 0.000 2.352 170 V HA 0.084 4.204 4.120 -0.000 0.000 0.253 170 V C 1.502 177.600 176.094 0.007 0.000 1.083 170 V CA -0.166 62.142 62.300 0.013 0.000 0.993 170 V CB 0.451 32.288 31.823 0.023 0.000 1.111 170 V HN 1.050 nan 8.190 nan 0.000 0.490 171 T N 5.364 119.914 114.554 -0.007 0.000 3.667 171 T HA 0.090 4.440 4.350 -0.000 0.000 0.240 171 T C 1.376 176.107 174.700 0.051 0.000 0.919 171 T CA 0.242 62.313 62.100 -0.049 0.000 0.928 171 T CB -0.713 68.066 68.868 -0.148 0.000 1.151 171 T HN 0.605 nan 8.240 nan 0.000 0.644 172 L N 1.923 123.192 121.223 0.076 0.000 2.201 172 L HA 0.152 4.492 4.340 -0.000 0.000 0.212 172 L C -1.086 175.877 176.870 0.155 0.000 1.105 172 L CA 0.204 55.116 54.840 0.121 0.000 0.775 172 L CB -0.647 41.460 42.059 0.080 0.000 0.913 172 L HN 0.298 nan 8.230 nan 0.000 0.440 173 P HA -0.108 nan 4.420 nan 0.000 0.225 173 P C -0.732 176.705 177.300 0.229 0.000 1.054 173 P CA 0.233 63.418 63.100 0.141 0.000 1.244 173 P CB -0.874 30.889 31.700 0.104 0.000 1.310 174 D N 1.968 122.448 120.400 0.133 0.000 3.041 174 D HA -0.245 4.395 4.640 -0.000 0.000 0.207 174 D C 1.348 177.612 176.300 -0.060 0.000 1.077 174 D CA 0.599 54.640 54.000 0.067 0.000 0.782 174 D CB -0.091 40.736 40.800 0.045 0.000 1.169 174 D HN 0.372 nan 8.370 nan 0.000 0.517 175 Y N 4.039 124.096 120.300 -0.406 0.000 2.725 175 Y HA -0.373 4.177 4.550 -0.000 0.000 0.225 175 Y C -1.131 174.412 175.900 -0.595 0.000 1.436 175 Y CA 2.789 60.400 58.100 -0.815 0.000 0.920 175 Y CB -1.606 36.595 38.460 -0.432 0.000 0.673 175 Y HN 0.557 nan 8.280 nan 0.000 0.564 176 P HA 0.126 nan 4.420 nan 0.000 0.230 176 P C 0.886 178.099 177.300 -0.145 0.000 1.168 176 P CA 1.238 63.966 63.100 -0.620 0.000 0.793 176 P CB -0.337 31.180 31.700 -0.305 0.000 0.851 177 G N 0.979 109.790 108.800 0.019 0.000 2.630 177 G HA2 0.287 4.247 3.960 -0.000 0.000 0.236 177 G HA3 0.287 4.247 3.960 -0.000 0.000 0.236 177 G C -0.280 174.695 174.900 0.126 0.000 1.248 177 G CA 0.181 45.342 45.100 0.103 0.000 0.844 177 G HN 0.368 nan 8.290 nan 0.000 0.588 178 S N -0.869 114.848 115.700 0.029 0.000 2.575 178 S HA 0.640 5.110 4.470 -0.000 0.000 0.278 178 S C -0.518 174.064 174.600 -0.031 0.000 1.139 178 S CA -0.191 57.989 58.200 -0.033 0.000 0.954 178 S CB 1.590 64.773 63.200 -0.029 0.000 1.054 178 S HN 1.737 nan 8.310 nan 0.000 0.483 179 V N -0.552 119.330 119.914 -0.054 0.000 3.019 179 V HA 0.915 5.035 4.120 -0.000 0.000 0.317 179 V C -2.892 173.180 176.094 -0.036 0.000 1.094 179 V CA -2.747 59.532 62.300 -0.035 0.000 1.000 179 V CB 1.672 33.475 31.823 -0.034 0.000 1.060 179 V HN 0.833 nan 8.190 nan 0.000 0.443 180 P HA 0.523 nan 4.420 nan 0.000 0.284 180 P C -0.934 176.350 177.300 -0.027 0.000 1.258 180 P CA -0.424 62.663 63.100 -0.022 0.000 0.824 180 P CB 1.531 33.223 31.700 -0.014 0.000 1.038 181 I N 3.324 123.878 120.570 -0.028 0.000 2.359 181 I HA 0.252 4.422 4.170 -0.000 0.000 0.284 181 I C -2.255 173.845 176.117 -0.028 0.000 1.018 181 I CA -2.654 58.626 61.300 -0.033 0.000 1.173 181 I CB 1.515 39.489 38.000 -0.043 0.000 1.326 181 I HN 0.049 nan 8.210 nan 0.000 0.462 182 P HA 0.261 nan 4.420 nan 0.000 0.270 182 P C -0.858 176.431 177.300 -0.019 0.000 1.242 182 P CA 0.059 63.149 63.100 -0.017 0.000 0.768 182 P CB 0.461 32.153 31.700 -0.013 0.000 0.820 183 L N 3.367 124.579 121.223 -0.020 0.000 2.737 183 L HA 0.376 4.716 4.340 -0.000 0.000 0.261 183 L C -0.754 176.107 176.870 -0.016 0.000 0.949 183 L CA -0.075 54.753 54.840 -0.019 0.000 0.952 183 L CB 1.584 43.626 42.059 -0.029 0.000 1.337 183 L HN 0.384 nan 8.230 nan 0.000 0.430 184 T N 0.918 115.466 114.554 -0.010 0.000 2.907 184 T HA 0.856 5.206 4.350 -0.000 0.000 0.290 184 T C -0.554 174.121 174.700 -0.042 0.000 1.066 184 T CA -0.693 61.406 62.100 -0.002 0.000 1.012 184 T CB 2.211 71.097 68.868 0.028 0.000 1.184 184 T HN 0.521 nan 8.240 nan 0.000 0.522 185 V N -0.609 119.278 119.914 -0.046 0.000 2.808 185 V HA 0.882 5.002 4.120 -0.000 0.000 0.308 185 V C -1.481 174.590 176.094 -0.038 0.000 1.099 185 V CA -1.442 60.755 62.300 -0.173 0.000 0.920 185 V CB 0.951 32.572 31.823 -0.337 0.000 1.014 185 V HN 1.227 nan 8.190 nan 0.000 0.425 186 Y N 0.892 121.125 120.300 -0.112 0.000 2.545 186 Y HA 0.939 5.489 4.550 -0.000 0.000 0.348 186 Y C -0.632 175.230 175.900 -0.063 0.000 1.002 186 Y CA -1.337 56.721 58.100 -0.071 0.000 1.039 186 Y CB 1.616 40.044 38.460 -0.055 0.000 1.271 186 Y HN 0.768 nan 8.280 nan 0.000 0.467 187 c N 2.010 120.648 118.600 0.063 0.000 2.441 187 c HA 0.704 5.274 4.570 -0.000 0.000 0.318 187 c C 1.468 175.619 174.090 0.102 0.000 1.222 187 c CA -0.126 56.211 56.329 0.014 0.000 1.474 187 c CB 0.918 43.433 42.510 0.008 0.000 2.125 187 c HN 1.157 nan 8.230 nan 0.000 0.479 188 A N 2.115 124.988 122.820 0.089 0.000 1.978 188 A HA -0.081 4.239 4.320 -0.000 0.000 0.220 188 A C 0.838 178.450 177.584 0.046 0.000 1.170 188 A CA 1.702 53.787 52.037 0.080 0.000 0.636 188 A CB -0.072 18.958 19.000 0.050 0.000 0.810 188 A HN 0.778 nan 8.150 nan 0.000 0.448 189 K N 0.369 120.792 120.400 0.038 0.000 2.463 189 K HA 0.331 4.651 4.320 -0.000 0.000 0.255 189 K C -0.449 176.173 176.600 0.037 0.000 0.942 189 K CA -0.274 56.032 56.287 0.031 0.000 0.814 189 K CB 1.581 34.096 32.500 0.024 0.000 1.122 189 K HN 0.204 nan 8.250 nan 0.000 0.425 190 S N 3.355 119.075 115.700 0.033 0.000 2.558 190 S HA 0.022 4.492 4.470 -0.000 0.000 0.291 190 S C -0.203 174.417 174.600 0.034 0.000 1.306 190 S CA 0.463 58.682 58.200 0.032 0.000 1.056 190 S CB 0.181 63.397 63.200 0.027 0.000 0.836 190 S HN 0.572 nan 8.310 nan 0.000 0.504 191 Q N 2.312 122.130 119.800 0.030 0.000 2.647 191 Q HA 0.366 4.706 4.340 -0.000 0.000 0.283 191 Q C -1.829 174.180 176.000 0.015 0.000 0.943 191 Q CA -1.175 54.648 55.803 0.034 0.000 0.813 191 Q CB 0.401 29.176 28.738 0.061 0.000 1.477 191 Q HN 0.592 nan 8.270 nan 0.000 0.393 192 N N 1.415 120.126 118.700 0.017 0.000 2.470 192 N HA 0.410 5.150 4.740 -0.000 0.000 0.268 192 N C -0.827 174.666 175.510 -0.029 0.000 1.136 192 N CA 0.134 53.187 53.050 0.006 0.000 0.961 192 N CB 0.756 39.254 38.487 0.017 0.000 1.067 192 N HN 0.447 nan 8.380 nan 0.000 0.468 193 L N 0.510 121.713 121.223 -0.033 0.000 2.323 193 L HA 0.793 5.133 4.340 -0.000 0.000 0.265 193 L C 0.739 177.620 176.870 0.017 0.000 1.012 193 L CA -0.956 53.844 54.840 -0.067 0.000 0.820 193 L CB 2.219 44.242 42.059 -0.060 0.000 1.334 193 L HN 0.517 nan 8.230 nan 0.000 0.427 194 G N 0.213 109.026 108.800 0.021 0.000 2.690 194 G HA2 0.635 4.595 3.960 -0.000 0.000 0.293 194 G HA3 0.635 4.595 3.960 -0.000 0.000 0.293 194 G C -2.209 172.701 174.900 0.015 0.000 1.399 194 G CA -0.322 44.798 45.100 0.035 0.000 0.890 194 G HN 0.533 nan 8.290 nan 0.000 0.485 195 Y N -0.729 119.438 120.300 -0.221 0.000 2.625 195 Y HA 0.855 5.405 4.550 -0.000 0.000 0.338 195 Y C -1.503 174.274 175.900 -0.205 0.000 1.123 195 Y CA -2.294 55.545 58.100 -0.435 0.000 1.046 195 Y CB 1.636 39.575 38.460 -0.867 0.000 1.299 195 Y HN 1.134 nan 8.280 nan 0.000 0.464 196 Y N 0.410 120.582 120.300 -0.214 0.000 2.581 196 Y HA 0.762 5.312 4.550 -0.000 0.000 0.337 196 Y C -2.076 173.802 175.900 -0.035 0.000 1.108 196 Y CA -2.327 55.653 58.100 -0.200 0.000 1.033 196 Y CB 0.931 39.308 38.460 -0.137 0.000 1.318 196 Y HN 0.808 nan 8.280 nan 0.000 0.459 197 L N 3.237 124.629 121.223 0.282 0.000 2.399 197 L HA 0.828 5.168 4.340 -0.000 0.000 0.265 197 L C -0.062 177.033 176.870 0.373 0.000 1.089 197 L CA -0.794 54.188 54.840 0.238 0.000 0.802 197 L CB 1.818 44.007 42.059 0.218 0.000 1.180 197 L HN 0.934 nan 8.230 nan 0.000 0.454 198 S N 0.062 115.928 115.700 0.277 0.000 2.533 198 S HA 0.927 5.397 4.470 -0.000 0.000 0.271 198 S C -0.646 174.138 174.600 0.308 0.000 1.143 198 S CA -0.206 58.180 58.200 0.311 0.000 0.891 198 S CB 2.158 65.527 63.200 0.281 0.000 1.105 198 S HN 1.166 nan 8.310 nan 0.000 0.468 199 G N 0.774 109.810 108.800 0.394 0.000 2.336 199 G HA2 0.401 4.361 3.960 -0.000 0.000 0.300 199 G HA3 0.401 4.361 3.960 -0.000 0.000 0.300 199 G C -0.979 174.111 174.900 0.316 0.000 1.375 199 G CA -0.595 44.731 45.100 0.377 0.000 0.885 199 G HN 0.895 nan 8.290 nan 0.000 0.599 200 T N 1.591 116.284 114.554 0.231 0.000 2.853 200 T HA 0.510 4.860 4.350 -0.000 0.000 0.298 200 T C 0.432 175.148 174.700 0.026 0.000 0.978 200 T CA 0.646 62.810 62.100 0.107 0.000 1.152 200 T CB 0.929 69.852 68.868 0.092 0.000 0.914 200 T HN 0.581 nan 8.240 nan 0.000 0.539 201 T N 1.840 116.336 114.554 -0.097 0.000 2.945 201 T HA 0.580 4.930 4.350 -0.000 0.000 0.286 201 T C 0.798 175.427 174.700 -0.119 0.000 1.025 201 T CA -0.526 61.437 62.100 -0.228 0.000 1.039 201 T CB 1.385 70.067 68.868 -0.310 0.000 1.068 201 T HN 0.599 nan 8.240 nan 0.000 0.497 202 A N 1.879 124.628 122.820 -0.118 0.000 2.508 202 A HA 0.365 4.685 4.320 -0.000 0.000 0.257 202 A C 0.089 177.640 177.584 -0.055 0.000 1.226 202 A CA -0.358 51.645 52.037 -0.058 0.000 0.947 202 A CB 0.110 19.097 19.000 -0.022 0.000 1.079 202 A HN 0.796 nan 8.150 nan 0.000 0.531 203 D N -2.472 117.879 120.400 -0.081 0.000 2.581 203 D HA 0.498 5.138 4.640 -0.000 0.000 0.232 203 D C 0.703 176.963 176.300 -0.066 0.000 1.143 203 D CA 0.066 54.029 54.000 -0.062 0.000 0.881 203 D CB 1.401 42.167 40.800 -0.058 0.000 1.500 203 D HN -0.072 nan 8.370 nan 0.000 0.458 204 A N 0.639 123.431 122.820 -0.047 0.000 2.019 204 A HA 0.080 4.400 4.320 -0.000 0.000 0.219 204 A C 1.888 179.442 177.584 -0.051 0.000 1.164 204 A CA 1.798 53.808 52.037 -0.044 0.000 0.644 204 A CB -1.043 17.938 19.000 -0.032 0.000 0.805 204 A HN 0.690 nan 8.150 nan 0.000 0.449 205 G N -1.031 107.737 108.800 -0.053 0.000 2.848 205 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.208 205 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.208 205 G C 0.588 175.440 174.900 -0.081 0.000 1.152 205 G CA 0.508 45.575 45.100 -0.055 0.000 0.789 205 G HN 0.737 nan 8.290 nan 0.000 0.531 206 N N -0.129 118.506 118.700 -0.107 0.000 2.710 206 N HA -0.269 4.471 4.740 -0.000 0.000 0.249 206 N C 0.946 176.315 175.510 -0.234 0.000 1.059 206 N CA 0.696 53.648 53.050 -0.163 0.000 0.720 206 N CB -0.876 37.536 38.487 -0.124 0.000 0.983 206 N HN 0.499 nan 8.380 nan 0.000 0.544 207 S N -0.900 114.668 115.700 -0.219 0.000 2.900 207 S HA 0.364 4.834 4.470 -0.000 0.000 0.253 207 S C 0.052 174.523 174.600 -0.216 0.000 1.029 207 S CA -0.544 57.527 58.200 -0.214 0.000 1.096 207 S CB 0.283 63.445 63.200 -0.064 0.000 1.067 207 S HN 0.292 nan 8.310 nan 0.000 0.610 208 I N 2.557 122.964 120.570 -0.272 0.000 2.390 208 I HA 0.442 4.612 4.170 -0.000 0.000 0.283 208 I C -1.082 174.910 176.117 -0.209 0.000 1.016 208 I CA -0.834 60.392 61.300 -0.124 0.000 1.151 208 I CB 0.945 38.923 38.000 -0.036 0.000 1.293 208 I HN 0.094 nan 8.210 nan 0.000 0.458 209 F N 4.112 124.078 119.950 0.027 0.000 2.506 209 F HA 0.119 4.646 4.527 -0.000 0.000 0.371 209 F C 1.509 177.331 175.800 0.035 0.000 1.078 209 F CA 0.107 58.123 58.000 0.028 0.000 1.195 209 F CB 0.361 39.375 39.000 0.023 0.000 1.099 209 F HN 0.374 nan 8.300 nan 0.000 0.548 210 T N 3.462 118.097 114.554 0.135 0.000 2.903 210 T HA -0.214 4.136 4.350 -0.000 0.000 0.299 210 T C 0.422 175.195 174.700 0.122 0.000 1.041 210 T CA 0.180 62.341 62.100 0.101 0.000 1.138 210 T CB -0.172 68.741 68.868 0.075 0.000 1.040 210 T HN 0.621 nan 8.240 nan 0.000 0.524 211 N N 2.163 120.921 118.700 0.097 0.000 2.420 211 N HA 0.074 4.814 4.740 -0.000 0.000 0.262 211 N C -0.778 174.779 175.510 0.078 0.000 1.144 211 N CA -0.205 52.903 53.050 0.096 0.000 0.952 211 N CB 0.399 38.937 38.487 0.086 0.000 1.081 211 N HN 0.392 nan 8.380 nan 0.000 0.480 212 T N 2.588 117.189 114.554 0.080 0.000 2.842 212 T HA 0.649 4.999 4.350 -0.000 0.000 0.308 212 T C -0.833 173.907 174.700 0.066 0.000 1.041 212 T CA -0.395 61.745 62.100 0.068 0.000 0.964 212 T CB 0.933 69.842 68.868 0.068 0.000 0.972 212 T HN 0.699 nan 8.240 nan 0.000 0.460 213 A N 1.984 124.842 122.820 0.063 0.000 2.569 213 A HA 0.706 5.026 4.320 -0.000 0.000 0.292 213 A C 0.599 178.228 177.584 0.074 0.000 1.032 213 A CA -0.508 51.573 52.037 0.074 0.000 0.669 213 A CB 0.815 19.864 19.000 0.081 0.000 1.290 213 A HN 0.500 nan 8.150 nan 0.000 0.422 214 S N 0.207 115.966 115.700 0.099 0.000 2.433 214 S HA 0.230 4.700 4.470 -0.000 0.000 0.216 214 S C 0.805 175.502 174.600 0.162 0.000 1.031 214 S CA 0.369 58.633 58.200 0.107 0.000 0.931 214 S CB -0.459 62.800 63.200 0.099 0.000 0.875 214 S HN 1.130 nan 8.310 nan 0.000 0.553 215 F N 3.890 123.853 119.950 0.020 0.000 2.292 215 F HA -0.004 4.523 4.527 -0.000 0.000 0.369 215 F C 0.601 176.412 175.800 0.018 0.000 1.045 215 F CA 0.418 58.429 58.000 0.018 0.000 0.937 215 F CB -0.335 38.677 39.000 0.020 0.000 0.852 215 F HN 0.284 nan 8.300 nan 0.000 0.521 216 S N 6.220 121.910 115.700 -0.017 0.000 3.509 216 S HA -0.154 4.316 4.470 -0.000 0.000 0.314 216 S C -2.199 172.274 174.600 -0.212 0.000 0.844 216 S CA -0.340 57.749 58.200 -0.185 0.000 1.361 216 S CB -0.520 62.466 63.200 -0.357 0.000 1.359 216 S HN 0.633 nan 8.310 nan 0.000 0.501 217 P HA 0.167 nan 4.420 nan 0.000 0.257 217 P C 0.081 177.334 177.300 -0.079 0.000 1.227 217 P CA 0.258 63.323 63.100 -0.059 0.000 0.981 217 P CB -0.082 31.610 31.700 -0.015 0.000 1.044 218 A N 4.274 127.035 122.820 -0.098 0.000 2.701 218 A HA -0.088 4.232 4.320 -0.000 0.000 0.290 218 A C 0.865 178.410 177.584 -0.065 0.000 1.534 218 A CA 0.137 52.114 52.037 -0.101 0.000 1.137 218 A CB -0.875 18.069 19.000 -0.093 0.000 1.032 218 A HN 0.621 nan 8.150 nan 0.000 0.580 219 Q N 1.433 121.192 119.800 -0.068 0.000 2.421 219 Q HA 0.372 4.712 4.340 -0.000 0.000 0.255 219 Q C 1.243 177.208 176.000 -0.057 0.000 1.013 219 Q CA 0.997 56.773 55.803 -0.047 0.000 0.895 219 Q CB 0.310 29.021 28.738 -0.044 0.000 1.271 219 Q HN 1.519 nan 8.270 nan 0.000 0.460 220 G N 1.183 109.966 108.800 -0.028 0.000 2.195 220 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.246 220 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.246 220 G C 0.140 175.045 174.900 0.008 0.000 0.984 220 G CA 0.253 45.337 45.100 -0.027 0.000 0.633 220 G HN 0.506 nan 8.290 nan 0.000 0.525 221 V N -0.047 119.893 119.914 0.043 0.000 6.828 221 V HA 0.968 5.088 4.120 -0.000 0.000 0.202 221 V C 1.455 177.646 176.094 0.163 0.000 1.630 221 V CA 0.722 63.107 62.300 0.143 0.000 0.797 221 V CB 0.227 32.177 31.823 0.212 0.000 1.738 221 V HN 2.100 nan 8.190 nan 0.000 0.341 222 G N -0.938 108.000 108.800 0.231 0.000 2.465 222 G HA2 0.162 4.122 3.960 -0.000 0.000 0.681 222 G HA3 0.162 4.122 3.960 -0.000 0.000 0.681 222 G C -1.416 173.611 174.900 0.212 0.000 1.340 222 G CA -0.458 44.758 45.100 0.192 0.000 0.884 222 G HN 0.596 nan 8.290 nan 0.000 0.650 223 V N 1.796 121.813 119.914 0.171 0.000 2.465 223 V HA 0.684 4.804 4.120 -0.000 0.000 0.279 223 V C 0.579 176.782 176.094 0.181 0.000 1.045 223 V CA -0.133 62.229 62.300 0.102 0.000 0.938 223 V CB 1.550 33.398 31.823 0.042 0.000 0.986 223 V HN 0.908 nan 8.190 nan 0.000 0.467 224 Q N 3.973 123.840 119.800 0.112 0.000 2.356 224 Q HA 0.609 4.949 4.340 -0.000 0.000 0.270 224 Q C -1.723 174.336 176.000 0.097 0.000 1.058 224 Q CA -0.696 55.200 55.803 0.155 0.000 0.802 224 Q CB 2.063 30.859 28.738 0.097 0.000 1.303 224 Q HN 0.688 nan 8.270 nan 0.000 0.444 225 L N 1.990 123.295 121.223 0.137 0.000 2.322 225 L HA 0.614 4.954 4.340 -0.000 0.000 0.279 225 L C 0.034 176.948 176.870 0.073 0.000 1.036 225 L CA -0.555 54.328 54.840 0.072 0.000 0.807 225 L CB 1.947 44.041 42.059 0.058 0.000 1.226 225 L HN 0.603 nan 8.230 nan 0.000 0.433 226 T N 1.965 116.546 114.554 0.045 0.000 2.906 226 T HA 0.523 4.873 4.350 -0.000 0.000 0.295 226 T C -0.969 173.758 174.700 0.045 0.000 1.061 226 T CA -0.751 61.375 62.100 0.044 0.000 1.000 226 T CB 1.311 70.196 68.868 0.027 0.000 1.103 226 T HN 0.725 nan 8.240 nan 0.000 0.486 227 R N 2.869 123.401 120.500 0.053 0.000 2.358 227 R HA 0.466 4.806 4.340 -0.000 0.000 0.309 227 R C -0.312 176.012 176.300 0.040 0.000 1.026 227 R CA -0.623 55.511 56.100 0.058 0.000 0.909 227 R CB -0.427 29.934 30.300 0.102 0.000 1.153 227 R HN 0.877 nan 8.270 nan 0.000 0.515 228 N N 2.059 120.776 118.700 0.028 0.000 2.714 228 N HA -0.256 4.484 4.740 -0.000 0.000 0.253 228 N C 0.571 176.092 175.510 0.019 0.000 1.024 228 N CA 0.737 53.799 53.050 0.021 0.000 0.726 228 N CB -0.605 37.896 38.487 0.022 0.000 0.908 228 N HN 1.128 nan 8.380 nan 0.000 0.542 229 G N -1.574 107.237 108.800 0.018 0.000 2.284 229 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.247 229 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.247 229 G C 0.269 175.180 174.900 0.018 0.000 1.012 229 G CA 0.614 45.723 45.100 0.016 0.000 0.618 229 G HN 0.415 nan 8.290 nan 0.000 0.521 230 T N 2.012 116.580 114.554 0.022 0.000 2.832 230 T HA 0.573 4.923 4.350 -0.000 0.000 0.296 230 T C 0.847 175.564 174.700 0.028 0.000 0.968 230 T CA -0.165 61.948 62.100 0.021 0.000 1.107 230 T CB 1.272 70.151 68.868 0.020 0.000 0.916 230 T HN 0.333 nan 8.240 nan 0.000 0.517 231 I N 3.420 124.004 120.570 0.024 0.000 2.575 231 I HA 0.243 4.413 4.170 -0.000 0.000 0.285 231 I C 0.167 176.305 176.117 0.036 0.000 1.085 231 I CA -0.193 61.127 61.300 0.033 0.000 1.403 231 I CB 0.718 38.732 38.000 0.024 0.000 1.409 231 I HN 0.480 nan 8.210 nan 0.000 0.557 232 I N 8.207 128.815 120.570 0.064 0.000 2.388 232 I HA 0.265 4.435 4.170 -0.000 0.000 0.281 232 I C -2.150 174.026 176.117 0.099 0.000 1.046 232 I CA -1.817 59.523 61.300 0.067 0.000 1.187 232 I CB 0.775 38.835 38.000 0.100 0.000 1.351 232 I HN 0.282 nan 8.210 nan 0.000 0.472 233 P HA 0.195 nan 4.420 nan 0.000 0.277 233 P C -0.244 177.096 177.300 0.066 0.000 1.240 233 P CA -0.378 62.736 63.100 0.023 0.000 0.798 233 P CB 1.052 32.736 31.700 -0.027 0.000 0.979 234 A N 2.473 125.334 122.820 0.069 0.000 2.540 234 A HA 0.029 4.349 4.320 -0.000 0.000 0.239 234 A C 0.619 178.226 177.584 0.039 0.000 1.061 234 A CA 0.311 52.447 52.037 0.165 0.000 0.758 234 A CB -1.462 17.612 19.000 0.123 0.000 0.991 234 A HN 0.741 nan 8.150 nan 0.000 0.502 235 N N -0.671 118.048 118.700 0.031 0.000 2.754 235 N HA -0.212 4.528 4.740 -0.000 0.000 0.248 235 N C -0.651 174.761 175.510 -0.162 0.000 1.093 235 N CA 1.174 54.104 53.050 -0.200 0.000 0.699 235 N CB -1.312 37.037 38.487 -0.229 0.000 1.016 235 N HN 0.849 nan 8.380 nan 0.000 0.552 236 N N 0.117 118.773 118.700 -0.073 0.000 2.569 236 N HA 0.241 4.981 4.740 -0.000 0.000 0.254 236 N C -1.213 174.238 175.510 -0.099 0.000 1.004 236 N CA -0.421 52.579 53.050 -0.083 0.000 0.904 236 N CB 0.969 39.418 38.487 -0.064 0.000 1.165 236 N HN 0.081 nan 8.380 nan 0.000 0.513 237 T N 2.241 116.745 114.554 -0.085 0.000 2.817 237 T HA 0.114 4.464 4.350 -0.000 0.000 0.295 237 T C 0.123 174.700 174.700 -0.205 0.000 0.958 237 T CA -0.144 61.898 62.100 -0.096 0.000 1.157 237 T CB 0.397 69.259 68.868 -0.010 0.000 0.898 237 T HN 0.196 nan 8.240 nan 0.000 0.536 238 V N 3.983 123.636 119.914 -0.435 0.000 2.370 238 V HA 0.311 4.431 4.120 -0.000 0.000 0.279 238 V C 0.555 176.528 176.094 -0.203 0.000 1.029 238 V CA -0.634 61.422 62.300 -0.406 0.000 0.870 238 V CB 1.632 33.005 31.823 -0.751 0.000 0.984 238 V HN 0.946 nan 8.190 nan 0.000 0.451 239 S N 5.032 120.691 115.700 -0.068 0.000 2.448 239 S HA 0.363 4.833 4.470 -0.000 0.000 0.279 239 S C 0.859 175.492 174.600 0.056 0.000 1.195 239 S CA -0.543 57.658 58.200 0.002 0.000 1.051 239 S CB 0.355 63.555 63.200 -0.001 0.000 0.948 239 S HN 0.643 nan 8.310 nan 0.000 0.493 240 L N 5.100 126.381 121.223 0.096 0.000 2.492 240 L HA 0.258 4.598 4.340 -0.000 0.000 0.223 240 L C 1.666 178.573 176.870 0.061 0.000 1.132 240 L CA 0.541 55.445 54.840 0.107 0.000 0.850 240 L CB -1.017 41.125 42.059 0.139 0.000 0.966 240 L HN 1.053 nan 8.230 nan 0.000 0.454 241 G N 0.253 109.079 108.800 0.043 0.000 2.525 241 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.248 241 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.248 241 G C -0.087 174.828 174.900 0.026 0.000 1.238 241 G CA -0.271 44.847 45.100 0.030 0.000 0.926 241 G HN 0.451 nan 8.290 nan 0.000 0.574 242 A N -0.770 122.064 122.820 0.024 0.000 2.289 242 A HA 0.688 5.008 4.320 -0.000 0.000 0.298 242 A C 0.043 177.640 177.584 0.022 0.000 1.208 242 A CA 0.257 52.306 52.037 0.021 0.000 0.845 242 A CB 1.161 20.174 19.000 0.021 0.000 1.125 242 A HN 1.777 nan 8.150 nan 0.000 0.517 243 V N 2.966 122.890 119.914 0.017 0.000 2.448 243 V HA 0.702 4.822 4.120 -0.000 0.000 0.295 243 V C 0.854 176.963 176.094 0.025 0.000 1.025 243 V CA 0.317 62.628 62.300 0.018 0.000 0.859 243 V CB 1.269 33.091 31.823 -0.001 0.000 0.988 243 V HN 1.180 nan 8.190 nan 0.000 0.431 244 G N 2.238 111.061 108.800 0.039 0.000 3.234 244 G HA2 0.374 4.334 3.960 -0.000 0.000 0.159 244 G HA3 0.374 4.334 3.960 -0.000 0.000 0.159 244 G C 1.089 176.038 174.900 0.081 0.000 1.175 244 G CA 0.563 45.692 45.100 0.049 0.000 0.900 244 G HN 0.647 nan 8.290 nan 0.000 0.621 245 T N -1.099 113.492 114.554 0.063 0.000 2.915 245 T HA 0.063 4.413 4.350 -0.000 0.000 0.269 245 T C 1.096 175.813 174.700 0.027 0.000 1.071 245 T CA 1.150 63.285 62.100 0.059 0.000 1.132 245 T CB -0.205 68.674 68.868 0.017 0.000 0.878 245 T HN 0.209 nan 8.240 nan 0.000 0.479 246 S N 2.036 117.751 115.700 0.025 0.000 2.452 246 S HA 0.687 5.157 4.470 -0.000 0.000 0.284 246 S C 0.435 175.061 174.600 0.043 0.000 1.171 246 S CA -0.846 57.358 58.200 0.006 0.000 1.064 246 S CB 0.986 64.188 63.200 0.002 0.000 0.967 246 S HN 0.741 nan 8.310 nan 0.000 0.484 247 A N 3.334 126.179 122.820 0.042 0.000 2.555 247 A HA 0.378 4.698 4.320 -0.000 0.000 0.233 247 A C -0.064 177.549 177.584 0.048 0.000 1.060 247 A CA -0.146 51.944 52.037 0.088 0.000 0.759 247 A CB 0.060 19.104 19.000 0.073 0.000 0.995 247 A HN 0.664 nan 8.150 nan 0.000 0.506 248 V N 2.276 122.217 119.914 0.045 0.000 2.444 248 V HA 0.386 4.506 4.120 -0.000 0.000 0.294 248 V C 0.478 176.583 176.094 0.019 0.000 1.022 248 V CA -0.420 61.898 62.300 0.029 0.000 0.850 248 V CB 1.673 33.515 31.823 0.032 0.000 0.992 248 V HN 0.983 nan 8.190 nan 0.000 0.426 249 S N 4.212 119.920 115.700 0.013 0.000 2.523 249 S HA 0.399 4.869 4.470 -0.000 0.000 0.275 249 S C 1.034 175.633 174.600 -0.002 0.000 1.281 249 S CA -0.598 57.604 58.200 0.002 0.000 1.050 249 S CB 0.562 63.764 63.200 0.002 0.000 0.937 249 S HN 0.620 nan 8.310 nan 0.000 0.492 250 L N 4.289 125.493 121.223 -0.032 0.000 2.465 250 L HA 0.170 4.510 4.340 -0.000 0.000 0.224 250 L C 1.721 178.586 176.870 -0.008 0.000 1.145 250 L CA 0.442 55.247 54.840 -0.058 0.000 0.834 250 L CB -1.100 40.824 42.059 -0.225 0.000 0.944 250 L HN 1.003 nan 8.230 nan 0.000 0.451 251 G N 1.599 110.395 108.800 -0.007 0.000 2.333 251 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.296 251 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.296 251 G C -0.089 174.816 174.900 0.008 0.000 1.059 251 G CA -0.064 45.039 45.100 0.005 0.000 1.050 251 G HN 0.237 nan 8.290 nan 0.000 0.508 252 L N -0.133 121.085 121.223 -0.009 0.000 2.357 252 L HA 0.750 5.090 4.340 -0.000 0.000 0.273 252 L C 0.613 177.475 176.870 -0.013 0.000 1.080 252 L CA -0.487 54.349 54.840 -0.007 0.000 0.803 252 L CB 1.915 43.956 42.059 -0.030 0.000 1.174 252 L HN 0.196 nan 8.230 nan 0.000 0.443 253 T N 1.392 115.940 114.554 -0.011 0.000 2.916 253 T HA 0.563 4.913 4.350 -0.000 0.000 0.298 253 T C -0.599 174.079 174.700 -0.037 0.000 1.031 253 T CA -0.505 61.581 62.100 -0.024 0.000 0.993 253 T CB 1.860 70.718 68.868 -0.016 0.000 1.045 253 T HN 0.648 nan 8.240 nan 0.000 0.454 254 A N 3.981 126.760 122.820 -0.068 0.000 2.328 254 A HA 0.725 5.045 4.320 -0.000 0.000 0.284 254 A C 0.014 177.513 177.584 -0.142 0.000 1.160 254 A CA -0.548 51.424 52.037 -0.107 0.000 0.818 254 A CB 0.286 19.198 19.000 -0.148 0.000 1.087 254 A HN 0.806 nan 8.150 nan 0.000 0.504 255 N N 0.686 119.308 118.700 -0.131 0.000 2.229 255 N HA 0.374 5.114 4.740 -0.000 0.000 0.298 255 N C -1.722 173.713 175.510 -0.124 0.000 1.114 255 N CA -0.244 52.738 53.050 -0.114 0.000 0.776 255 N CB 1.592 40.067 38.487 -0.021 0.000 1.501 255 N HN 0.617 nan 8.380 nan 0.000 0.474 256 Y N 0.607 120.888 120.300 -0.033 0.000 2.308 256 Y HA 0.518 5.067 4.550 -0.000 0.000 0.329 256 Y C 0.592 176.497 175.900 0.009 0.000 1.111 256 Y CA -0.420 57.675 58.100 -0.008 0.000 1.179 256 Y CB 1.280 39.690 38.460 -0.083 0.000 1.201 256 Y HN 0.506 nan 8.280 nan 0.000 0.483 257 A N 3.692 126.648 122.820 0.226 0.000 2.469 257 A HA 0.792 5.112 4.320 -0.000 0.000 0.299 257 A C -0.932 176.757 177.584 0.174 0.000 1.098 257 A CA -1.165 50.964 52.037 0.153 0.000 0.737 257 A CB 1.343 20.402 19.000 0.099 0.000 1.312 257 A HN 0.836 nan 8.150 nan 0.000 0.414 258 R N 0.467 121.049 120.500 0.136 0.000 2.312 258 R HA 0.458 4.798 4.340 -0.000 0.000 0.311 258 R C 0.886 177.225 176.300 0.064 0.000 1.004 258 R CA 0.258 56.426 56.100 0.113 0.000 0.902 258 R CB 1.423 31.783 30.300 0.100 0.000 1.073 258 R HN 0.945 nan 8.270 nan 0.000 0.457 259 T N -0.695 113.889 114.554 0.050 0.000 3.207 259 T HA 0.102 4.452 4.350 -0.000 0.000 0.229 259 T C 1.551 176.258 174.700 0.012 0.000 0.999 259 T CA 0.486 62.601 62.100 0.025 0.000 1.386 259 T CB -0.587 68.294 68.868 0.023 0.000 1.130 259 T HN 0.528 nan 8.240 nan 0.000 0.435 260 G N 0.620 109.423 108.800 0.006 0.000 2.830 260 G HA2 0.434 4.394 3.960 -0.000 0.000 0.172 260 G HA3 0.434 4.394 3.960 -0.000 0.000 0.172 260 G C 1.049 175.946 174.900 -0.005 0.000 1.782 260 G CA 0.497 45.595 45.100 -0.003 0.000 0.900 260 G HN 0.818 nan 8.290 nan 0.000 0.389 261 G N -1.299 107.493 108.800 -0.014 0.000 2.465 261 G HA2 0.287 4.247 3.960 -0.000 0.000 0.178 261 G HA3 0.287 4.247 3.960 -0.000 0.000 0.178 261 G C 0.202 175.082 174.900 -0.033 0.000 1.591 261 G CA 0.201 45.290 45.100 -0.018 0.000 0.689 261 G HN 0.530 nan 8.290 nan 0.000 0.708 262 Q N 1.404 121.179 119.800 -0.041 0.000 2.262 262 Q HA 0.442 4.782 4.340 -0.000 0.000 0.272 262 Q C -0.115 175.832 176.000 -0.089 0.000 1.076 262 Q CA 0.044 55.810 55.803 -0.061 0.000 0.905 262 Q CB 1.013 29.719 28.738 -0.053 0.000 1.182 262 Q HN 0.119 nan 8.270 nan 0.000 0.390 263 V N 4.183 124.015 119.914 -0.137 0.000 2.732 263 V HA 0.448 4.568 4.120 -0.000 0.000 0.297 263 V C 0.158 176.131 176.094 -0.203 0.000 1.060 263 V CA -0.188 61.984 62.300 -0.213 0.000 1.038 263 V CB 1.691 33.275 31.823 -0.398 0.000 1.003 263 V HN 0.886 nan 8.190 nan 0.000 0.481 264 T N 2.369 116.805 114.554 -0.197 0.000 2.909 264 T HA 0.646 4.996 4.350 -0.000 0.000 0.299 264 T C -0.067 174.532 174.700 -0.170 0.000 1.073 264 T CA -0.166 61.839 62.100 -0.159 0.000 0.999 264 T CB 1.738 70.539 68.868 -0.111 0.000 1.098 264 T HN 1.009 nan 8.240 nan 0.000 0.477 265 A N 1.372 124.101 122.820 -0.152 0.000 2.492 265 A HA 0.719 5.039 4.320 -0.000 0.000 0.236 265 A C 1.018 178.502 177.584 -0.167 0.000 1.078 265 A CA 0.796 52.744 52.037 -0.149 0.000 0.773 265 A CB -0.638 18.290 19.000 -0.120 0.000 1.023 265 A HN 1.758 nan 8.150 nan 0.000 0.504 266 G N 0.394 109.078 108.800 -0.193 0.000 2.334 266 G HA2 0.041 4.001 3.960 -0.000 0.000 0.315 266 G HA3 0.041 4.001 3.960 -0.000 0.000 0.315 266 G C -0.811 173.954 174.900 -0.225 0.000 1.284 266 G CA -0.439 44.487 45.100 -0.290 0.000 0.985 266 G HN 0.950 nan 8.290 nan 0.000 0.504 267 N N -1.285 117.259 118.700 -0.261 0.000 2.515 267 N HA 0.529 5.269 4.740 -0.000 0.000 0.279 267 N C -0.784 174.731 175.510 0.009 0.000 1.164 267 N CA -0.408 52.595 53.050 -0.078 0.000 0.982 267 N CB 1.987 40.470 38.487 -0.007 0.000 1.170 267 N HN 0.348 nan 8.380 nan 0.000 0.474 268 V N 1.956 121.925 119.914 0.091 0.000 2.419 268 V HA 0.263 4.383 4.120 -0.000 0.000 0.287 268 V C -0.597 175.579 176.094 0.138 0.000 1.017 268 V CA -0.561 61.824 62.300 0.141 0.000 0.844 268 V CB 1.243 33.227 31.823 0.268 0.000 1.011 268 V HN 0.672 nan 8.190 nan 0.000 0.429 269 Q N 1.940 121.802 119.800 0.104 0.000 2.413 269 Q HA 0.855 5.194 4.340 -0.000 0.000 0.276 269 Q C -0.824 175.220 176.000 0.074 0.000 1.099 269 Q CA -0.529 55.323 55.803 0.083 0.000 0.814 269 Q CB 2.697 31.481 28.738 0.077 0.000 1.379 269 Q HN 0.708 nan 8.270 nan 0.000 0.436 270 S N 1.127 116.857 115.700 0.050 0.000 2.543 270 S HA 0.620 5.089 4.470 -0.000 0.000 0.274 270 S C -1.776 172.826 174.600 0.003 0.000 1.149 270 S CA -0.695 57.532 58.200 0.045 0.000 0.866 270 S CB 0.891 64.131 63.200 0.066 0.000 1.111 270 S HN 0.552 nan 8.310 nan 0.000 0.457 271 I N 2.273 122.843 120.570 0.001 0.000 2.418 271 I HA 0.653 4.823 4.170 -0.000 0.000 0.287 271 I C -1.085 174.979 176.117 -0.090 0.000 1.008 271 I CA -0.858 60.422 61.300 -0.032 0.000 1.104 271 I CB 1.344 39.344 38.000 0.000 0.000 1.264 271 I HN 0.480 nan 8.210 nan 0.000 0.438 272 I N 4.427 124.893 120.570 -0.175 0.000 2.569 272 I HA 0.592 4.762 4.170 -0.000 0.000 0.296 272 I C 0.497 176.507 176.117 -0.179 0.000 1.028 272 I CA -0.711 60.398 61.300 -0.318 0.000 1.082 272 I CB 2.312 39.966 38.000 -0.577 0.000 1.264 272 I HN 0.772 nan 8.210 nan 0.000 0.429 273 G N 4.475 113.199 108.800 -0.127 0.000 2.348 273 G HA2 0.579 4.539 3.960 -0.000 0.000 0.312 273 G HA3 0.579 4.539 3.960 -0.000 0.000 0.312 273 G C -0.852 174.006 174.900 -0.071 0.000 1.126 273 G CA -0.315 44.753 45.100 -0.053 0.000 0.865 273 G HN 0.333 nan 8.290 nan 0.000 0.474 274 V N 1.931 121.798 119.914 -0.078 0.000 2.378 274 V HA 0.424 4.544 4.120 -0.000 0.000 0.288 274 V C 0.058 176.037 176.094 -0.192 0.000 1.016 274 V CA -0.649 61.567 62.300 -0.140 0.000 0.840 274 V CB 1.406 33.145 31.823 -0.140 0.000 0.994 274 V HN 0.707 nan 8.190 nan 0.000 0.431 275 T N 5.901 120.214 114.554 -0.402 0.000 2.770 275 T HA 0.544 4.894 4.350 -0.000 0.000 0.297 275 T C -0.424 173.971 174.700 -0.509 0.000 0.997 275 T CA -0.054 61.765 62.100 -0.468 0.000 0.949 275 T CB 0.126 68.479 68.868 -0.858 0.000 0.941 275 T HN 0.303 nan 8.240 nan 0.000 0.457 276 F N 2.808 122.669 119.950 -0.149 0.000 2.445 276 F HA 0.363 4.890 4.527 -0.000 0.000 0.359 276 F C 0.484 176.226 175.800 -0.097 0.000 1.101 276 F CA -0.707 57.217 58.000 -0.126 0.000 1.177 276 F CB 0.697 39.605 39.000 -0.154 0.000 1.110 276 F HN 0.186 nan 8.300 nan 0.000 0.522 277 V N 4.995 124.907 119.914 -0.003 0.000 2.407 277 V HA 0.214 4.334 4.120 -0.000 0.000 0.278 277 V C -0.543 175.548 176.094 -0.005 0.000 1.037 277 V CA -0.998 61.348 62.300 0.076 0.000 0.900 277 V CB 0.497 32.374 31.823 0.089 0.000 0.983 277 V HN 0.433 nan 8.190 nan 0.000 0.459 278 Y N 2.941 123.286 120.300 0.076 0.000 2.320 278 Y HA 0.382 4.932 4.550 -0.000 0.000 0.334 278 Y C 0.632 176.561 175.900 0.049 0.000 1.055 278 Y CA -0.089 58.046 58.100 0.059 0.000 1.143 278 Y CB 0.996 39.479 38.460 0.039 0.000 1.193 278 Y HN 0.645 nan 8.280 nan 0.000 0.477 279 Q N 0.000 119.894 119.800 0.157 0.000 2.315 279 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 279 Q CA 0.000 55.868 55.803 0.108 0.000 1.022 279 Q CB 0.000 28.779 28.738 0.068 0.000 1.108 279 Q HN 0.000 nan 8.270 nan 0.000 0.481