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 1n0s_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVYHDGAcPE VKPVDNFDWS QYHGKWWEVA KYPSPNGKYG KcGWAEYTPE DATA SEQUENCE GKSVKVSRYD VIHGKEYFME GTAYPVGDSK IGKIYHSRTV GGYTRKTVFN DATA SEQUENCE VLSTDNKNYI IGYScRYDED KKGHWDHVWV LSRSMVLTGE AKTAVENYLI DATA SEQUENCE GSPVVDSQKL VYSDFSEAAc KVN 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.595 176.300 0.492 0.000 2.045 1 D CA 0.000 54.250 54.000 0.417 0.000 0.868 1 D CB 0.000 40.961 40.800 0.268 0.000 0.688 2 V N 1.070 121.270 119.914 0.477 0.000 2.656 2 V HA 0.450 4.570 4.120 -0.000 0.000 0.307 2 V C -0.972 174.954 176.094 -0.279 0.000 1.051 2 V CA -0.973 61.395 62.300 0.113 0.000 0.893 2 V CB 1.746 33.462 31.823 -0.178 0.000 0.999 2 V HN 0.664 nan 8.190 nan 0.000 0.426 3 Y N 4.647 124.416 120.300 -0.886 0.000 2.319 3 Y HA 0.505 5.055 4.550 -0.000 0.000 0.328 3 Y C 0.175 175.455 175.900 -1.034 0.000 1.133 3 Y CA 0.191 57.506 58.100 -1.308 0.000 1.265 3 Y CB 0.489 38.013 38.460 -1.560 0.000 1.218 3 Y HN 0.683 nan 8.280 nan 0.000 0.508 4 H N 3.554 121.711 119.070 -1.523 0.000 2.980 4 H HA 0.239 4.795 4.556 -0.000 0.000 0.367 4 H C -1.161 173.474 175.328 -1.154 0.000 1.206 4 H CA -1.072 54.379 56.048 -0.995 0.000 1.126 4 H CB 1.706 31.017 29.762 -0.752 0.000 1.838 4 H HN 0.634 nan 8.280 nan 0.000 0.552 5 D N 0.420 120.604 120.400 -0.360 0.000 2.329 5 D HA 0.387 5.027 4.640 -0.000 0.000 0.246 5 D C 1.057 177.327 176.300 -0.049 0.000 1.111 5 D CA 0.764 54.652 54.000 -0.186 0.000 0.941 5 D CB 1.889 42.689 40.800 0.000 0.000 1.169 5 D HN 0.859 nan 8.370 nan 0.000 0.441 6 G N -0.345 108.482 108.800 0.046 0.000 2.631 6 G HA2 0.217 4.177 3.960 -0.000 0.000 0.504 6 G HA3 0.217 4.177 3.960 -0.000 0.000 0.504 6 G C -0.541 174.491 174.900 0.221 0.000 1.306 6 G CA -0.334 44.838 45.100 0.120 0.000 0.897 6 G HN 0.699 nan 8.290 nan 0.000 0.520 7 A N -1.033 121.874 122.820 0.145 0.000 2.304 7 A HA 0.619 4.939 4.320 -0.000 0.000 0.271 7 A C 1.131 178.504 177.584 -0.352 0.000 1.091 7 A CA 0.556 52.682 52.037 0.148 0.000 0.812 7 A CB 0.274 19.394 19.000 0.201 0.000 1.056 7 A HN 1.933 nan 8.150 nan 0.000 0.489 8 c N 2.390 120.595 118.600 -0.658 0.000 2.665 8 c HA 0.326 4.896 4.570 -0.000 0.000 0.416 8 c C -1.305 172.561 174.090 -0.374 0.000 1.305 8 c CA -0.347 55.488 56.329 -0.823 0.000 1.903 8 c CB -0.708 41.464 42.510 -0.564 0.000 2.704 8 c HN 0.733 nan 8.230 nan 0.000 0.629 9 P HA 0.188 nan 4.420 nan 0.000 0.274 9 P C -0.601 176.637 177.300 -0.102 0.000 1.237 9 P CA -0.101 62.898 63.100 -0.168 0.000 0.793 9 P CB 0.462 32.054 31.700 -0.179 0.000 0.977 10 E N 0.422 120.571 120.200 -0.086 0.000 2.354 10 E HA 0.408 4.758 4.350 -0.000 0.000 0.269 10 E C -1.018 175.526 176.600 -0.094 0.000 1.036 10 E CA -0.783 55.578 56.400 -0.064 0.000 0.876 10 E CB 0.862 30.531 29.700 -0.050 0.000 1.009 10 E HN 0.116 nan 8.360 nan 0.000 0.416 11 V N 2.378 122.245 119.914 -0.080 0.000 2.971 11 V HA 0.318 4.438 4.120 -0.000 0.000 0.309 11 V C -1.039 175.009 176.094 -0.075 0.000 1.130 11 V CA -0.959 61.276 62.300 -0.109 0.000 0.964 11 V CB 2.334 34.084 31.823 -0.122 0.000 1.029 11 V HN 0.792 nan 8.190 nan 0.000 0.427 12 K N 6.365 126.722 120.400 -0.071 0.000 2.449 12 K HA 0.534 4.854 4.320 -0.000 0.000 0.257 12 K C -2.569 173.991 176.600 -0.068 0.000 0.989 12 K CA -1.497 54.756 56.287 -0.057 0.000 0.916 12 K CB 1.930 34.407 32.500 -0.038 0.000 1.136 12 K HN 0.463 nan 8.250 nan 0.000 0.439 13 P HA -0.011 nan 4.420 nan 0.000 0.272 13 P C 0.251 177.488 177.300 -0.104 0.000 1.240 13 P CA -0.536 62.489 63.100 -0.125 0.000 0.791 13 P CB 0.703 32.313 31.700 -0.149 0.000 0.978 14 V N -1.357 118.482 119.914 -0.125 0.000 3.185 14 V HA 0.186 4.306 4.120 -0.000 0.000 0.305 14 V C 0.779 176.846 176.094 -0.045 0.000 1.090 14 V CA 0.103 62.358 62.300 -0.075 0.000 1.107 14 V CB 0.087 31.867 31.823 -0.072 0.000 1.061 14 V HN 0.651 nan 8.190 nan 0.000 0.480 15 D N -0.450 119.943 120.400 -0.012 0.000 2.479 15 D HA 0.146 4.786 4.640 -0.000 0.000 0.218 15 D C 0.230 176.548 176.300 0.030 0.000 1.177 15 D CA -0.074 53.928 54.000 0.002 0.000 0.830 15 D CB -0.675 40.121 40.800 -0.007 0.000 1.014 15 D HN 0.673 nan 8.370 nan 0.000 0.503 16 N N 0.003 118.732 118.700 0.049 0.000 2.610 16 N HA 0.175 4.915 4.740 -0.000 0.000 0.307 16 N C -1.266 174.301 175.510 0.094 0.000 1.813 16 N CA -0.557 52.525 53.050 0.053 0.000 0.901 16 N CB 0.506 39.009 38.487 0.027 0.000 1.354 16 N HN -0.016 nan 8.380 nan 0.000 0.491 17 F N 1.578 121.498 119.950 -0.049 0.000 2.471 17 F HA 0.195 4.722 4.527 -0.000 0.000 0.353 17 F C 0.348 176.144 175.800 -0.006 0.000 1.113 17 F CA -0.590 57.373 58.000 -0.062 0.000 1.262 17 F CB 0.640 39.593 39.000 -0.079 0.000 1.146 17 F HN 0.098 nan 8.300 nan 0.000 0.578 18 D N 6.421 126.396 120.400 -0.709 0.000 2.441 18 D HA 0.023 4.663 4.640 -0.000 0.000 0.231 18 D C 0.623 176.479 176.300 -0.739 0.000 1.073 18 D CA -0.392 53.321 54.000 -0.480 0.000 0.850 18 D CB 0.147 40.793 40.800 -0.257 0.000 1.062 18 D HN 0.736 nan 8.370 nan 0.000 0.524 19 W N 3.562 124.537 121.300 -0.540 0.000 2.421 19 W HA -0.174 4.486 4.660 0.000 0.000 0.270 19 W C 1.350 177.809 176.519 -0.101 0.000 1.233 19 W CA 1.491 58.651 57.345 -0.307 0.000 1.226 19 W CB 0.119 29.560 29.460 -0.033 0.000 1.121 19 W HN 0.516 nan 8.180 nan 0.000 0.579 20 S N -0.278 115.437 115.700 0.025 0.000 2.453 20 S HA -0.164 4.306 4.470 -0.000 0.000 0.231 20 S C 1.404 176.058 174.600 0.090 0.000 1.005 20 S CA 0.726 58.963 58.200 0.062 0.000 0.949 20 S CB -0.397 62.836 63.200 0.055 0.000 0.774 20 S HN 0.155 nan 8.310 nan 0.000 0.510 21 Q N -0.042 119.770 119.800 0.021 0.000 2.444 21 Q HA 0.215 4.555 4.340 -0.000 0.000 0.206 21 Q C -0.427 175.689 176.000 0.192 0.000 0.948 21 Q CA 0.237 56.138 55.803 0.164 0.000 0.946 21 Q CB -0.409 28.346 28.738 0.027 0.000 1.027 21 Q HN 0.699 nan 8.270 nan 0.000 0.513 22 Y N 3.437 123.603 120.300 -0.222 0.000 2.735 22 Y HA 0.059 4.609 4.550 -0.000 0.000 0.354 22 Y C -0.166 175.631 175.900 -0.172 0.000 1.288 22 Y CA -0.889 56.929 58.100 -0.471 0.000 1.836 22 Y CB -1.044 36.862 38.460 -0.922 0.000 1.920 22 Y HN 0.112 nan 8.280 nan 0.000 0.438 23 H N -0.284 118.878 119.070 0.153 0.000 3.008 23 H HA 0.634 5.190 4.556 -0.000 0.000 0.354 23 H C 0.479 176.042 175.328 0.392 0.000 1.252 23 H CA -0.517 55.661 56.048 0.216 0.000 1.117 23 H CB 1.277 31.107 29.762 0.113 0.000 1.857 23 H HN 0.477 nan 8.280 nan 0.000 0.547 24 G N 1.088 110.047 108.800 0.266 0.000 2.569 24 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.259 24 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.259 24 G C -0.618 174.381 174.900 0.164 0.000 1.263 24 G CA 0.193 45.369 45.100 0.127 0.000 0.928 24 G HN 0.930 nan 8.290 nan 0.000 0.572 25 K N -0.661 119.708 120.400 -0.051 0.000 2.159 25 K HA 0.598 4.918 4.320 -0.000 0.000 0.266 25 K C -1.319 175.136 176.600 -0.241 0.000 0.975 25 K CA -0.764 55.449 56.287 -0.124 0.000 0.865 25 K CB 0.827 33.124 32.500 -0.337 0.000 1.087 25 K HN 0.484 nan 8.250 nan 0.000 0.446 26 W N 3.535 124.709 121.300 -0.210 0.000 2.883 26 W HA 0.373 5.033 4.660 0.000 0.000 0.335 26 W C -1.340 175.117 176.519 -0.102 0.000 1.083 26 W CA -0.318 56.977 57.345 -0.083 0.000 1.233 26 W CB 0.864 30.429 29.460 0.175 0.000 1.412 26 W HN 0.516 nan 8.180 nan 0.000 0.490 27 W N 1.979 123.475 121.300 0.327 0.000 2.365 27 W HA 0.355 5.015 4.660 0.000 0.000 0.316 27 W C 0.406 177.183 176.519 0.430 0.000 1.164 27 W CA -0.731 56.785 57.345 0.284 0.000 1.204 27 W CB 0.866 30.304 29.460 -0.036 0.000 1.213 27 W HN 0.218 nan 8.180 nan 0.000 0.539 28 E N 2.341 122.981 120.200 0.735 0.000 1.996 28 E HA 0.098 4.448 4.350 -0.000 0.000 0.280 28 E C 0.836 177.792 176.600 0.593 0.000 1.092 28 E CA -0.206 56.524 56.400 0.549 0.000 0.862 28 E CB 0.723 30.647 29.700 0.373 0.000 1.066 28 E HN 0.554 nan 8.360 nan 0.000 0.396 29 V N 1.727 121.946 119.914 0.508 0.000 3.052 29 V HA 0.432 4.552 4.120 -0.000 0.000 0.254 29 V C 0.496 176.731 176.094 0.234 0.000 1.100 29 V CA 0.686 63.250 62.300 0.439 0.000 1.112 29 V CB -0.058 32.022 31.823 0.428 0.000 0.738 29 V HN 0.480 nan 8.190 nan 0.000 0.469 30 A N 0.493 123.392 122.820 0.132 0.000 2.589 30 A HA 0.822 5.142 4.320 -0.000 0.000 0.296 30 A C -0.822 176.738 177.584 -0.040 0.000 1.062 30 A CA -0.556 51.411 52.037 -0.115 0.000 0.686 30 A CB 1.647 20.460 19.000 -0.311 0.000 1.282 30 A HN 0.651 nan 8.150 nan 0.000 0.404 31 K N 0.710 121.054 120.400 -0.092 0.000 2.607 31 K HA 0.552 4.872 4.320 -0.000 0.000 0.287 31 K C -1.340 175.259 176.600 -0.001 0.000 0.996 31 K CA -0.925 55.330 56.287 -0.054 0.000 0.876 31 K CB 0.936 33.467 32.500 0.053 0.000 1.496 31 K HN 0.569 nan 8.250 nan 0.000 0.415 32 Y N 0.864 121.025 120.300 -0.232 0.000 2.330 32 Y HA 0.179 4.729 4.550 -0.000 0.000 0.341 32 Y C -1.639 174.195 175.900 -0.108 0.000 1.278 32 Y CA -2.056 55.974 58.100 -0.116 0.000 1.453 32 Y CB 0.841 39.306 38.460 0.008 0.000 1.342 32 Y HN 0.422 nan 8.280 nan 0.000 0.590 33 P HA 0.116 nan 4.420 nan 0.000 0.277 33 P C -1.178 175.974 177.300 -0.247 0.000 1.271 33 P CA -0.276 62.434 63.100 -0.650 0.000 0.795 33 P CB 1.169 32.469 31.700 -0.666 0.000 1.101 34 S N -0.181 115.354 115.700 -0.275 0.000 2.634 34 S HA 0.627 5.097 4.470 -0.000 0.000 0.296 34 S C -2.533 172.131 174.600 0.107 0.000 1.104 34 S CA -1.249 56.947 58.200 -0.005 0.000 0.920 34 S CB 0.997 64.183 63.200 -0.024 0.000 1.111 34 S HN 0.361 nan 8.310 nan 0.000 0.493 35 P HA 0.296 nan 4.420 nan 0.000 0.270 35 P C -0.506 176.842 177.300 0.079 0.000 1.223 35 P CA -0.006 63.148 63.100 0.090 0.000 0.785 35 P CB -0.068 31.646 31.700 0.025 0.000 0.923 36 N N -0.487 118.259 118.700 0.076 0.000 2.741 36 N HA -0.180 4.560 4.740 -0.000 0.000 0.251 36 N C 0.747 176.296 175.510 0.066 0.000 1.112 36 N CA 0.568 53.649 53.050 0.051 0.000 0.750 36 N CB -2.018 36.480 38.487 0.019 0.000 1.119 36 N HN 0.884 nan 8.380 nan 0.000 0.561 37 G N 0.456 109.327 108.800 0.118 0.000 2.258 37 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.274 37 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.274 37 G C 0.163 175.060 174.900 -0.005 0.000 1.021 37 G CA 0.986 46.126 45.100 0.067 0.000 0.798 37 G HN 0.608 nan 8.290 nan 0.000 0.507 38 K N 0.239 120.693 120.400 0.090 0.000 2.502 38 K HA 0.531 4.851 4.320 -0.000 0.000 0.244 38 K C -0.053 176.551 176.600 0.006 0.000 1.249 38 K CA -0.766 55.507 56.287 -0.023 0.000 1.193 38 K CB -0.414 32.051 32.500 -0.058 0.000 1.674 38 K HN 0.708 nan 8.250 nan 0.000 0.302 39 Y N -2.199 117.983 120.300 -0.196 0.000 2.641 39 Y HA 0.631 5.181 4.550 -0.000 0.000 0.333 39 Y C -0.429 175.317 175.900 -0.258 0.000 1.174 39 Y CA -1.173 56.804 58.100 -0.205 0.000 1.057 39 Y CB 1.046 39.449 38.460 -0.095 0.000 1.322 39 Y HN 0.213 nan 8.280 nan 0.000 0.457 40 G N 2.204 110.861 108.800 -0.239 0.000 3.084 40 G HA2 0.104 4.064 3.960 -0.000 0.000 0.543 40 G HA3 0.104 4.064 3.960 -0.000 0.000 0.543 40 G C -1.260 173.633 174.900 -0.011 0.000 1.239 40 G CA -1.044 44.008 45.100 -0.080 0.000 1.190 40 G HN 0.763 nan 8.290 nan 0.000 0.549 41 K N 0.418 120.779 120.400 -0.065 0.000 2.758 41 K HA 0.451 4.771 4.320 -0.000 0.000 0.208 41 K C -0.103 176.361 176.600 -0.226 0.000 1.091 41 K CA -0.193 56.023 56.287 -0.119 0.000 1.059 41 K CB 1.131 33.564 32.500 -0.112 0.000 0.801 41 K HN 0.552 nan 8.250 nan 0.000 0.470 42 c N 0.491 119.059 118.600 -0.054 0.000 3.078 42 c HA 0.684 5.254 4.570 -0.000 0.000 0.320 42 c C -0.356 173.989 174.090 0.424 0.000 1.039 42 c CA -0.280 56.130 56.329 0.136 0.000 1.386 42 c CB -0.234 42.417 42.510 0.236 0.000 1.836 42 c HN 0.639 nan 8.230 nan 0.000 0.514 43 G N 3.619 112.817 108.800 0.664 0.000 2.704 43 G HA2 0.841 4.801 3.960 -0.000 0.000 0.293 43 G HA3 0.841 4.801 3.960 -0.000 0.000 0.293 43 G C -1.574 173.801 174.900 0.792 0.000 1.421 43 G CA -0.353 45.045 45.100 0.497 0.000 0.870 43 G HN 1.237 nan 8.290 nan 0.000 0.492 44 W N -0.790 120.669 121.300 0.264 0.000 3.005 44 W HA 0.836 5.496 4.660 0.000 0.000 0.343 44 W C -0.768 175.780 176.519 0.048 0.000 1.243 44 W CA -1.209 56.214 57.345 0.131 0.000 1.186 44 W CB 1.221 30.590 29.460 -0.152 0.000 1.453 44 W HN 1.107 nan 8.180 nan 0.000 0.575 45 A N 0.999 123.892 122.820 0.122 0.000 2.401 45 A HA 0.804 5.124 4.320 -0.000 0.000 0.310 45 A C -1.232 176.289 177.584 -0.105 0.000 1.075 45 A CA -0.872 51.094 52.037 -0.119 0.000 0.746 45 A CB 1.682 20.497 19.000 -0.309 0.000 1.277 45 A HN 0.642 nan 8.150 nan 0.000 0.425 46 E N 0.535 120.625 120.200 -0.183 0.000 2.222 46 E HA 0.476 4.826 4.350 -0.000 0.000 0.267 46 E C -1.887 174.530 176.600 -0.306 0.000 0.884 46 E CA -0.291 56.041 56.400 -0.113 0.000 0.764 46 E CB 2.093 31.867 29.700 0.123 0.000 1.169 46 E HN 0.631 nan 8.360 nan 0.000 0.413 47 Y N 0.749 121.083 120.300 0.056 0.000 2.352 47 Y HA 0.389 4.939 4.550 -0.000 0.000 0.339 47 Y C 0.094 175.999 175.900 0.010 0.000 0.992 47 Y CA -0.583 57.487 58.100 -0.051 0.000 1.100 47 Y CB 2.229 40.575 38.460 -0.190 0.000 1.192 47 Y HN 0.306 nan 8.280 nan 0.000 0.458 48 T N 5.002 119.649 114.554 0.155 0.000 2.881 48 T HA 0.333 4.683 4.350 -0.000 0.000 0.290 48 T C -2.842 171.927 174.700 0.116 0.000 1.000 48 T CA -1.828 60.347 62.100 0.125 0.000 0.978 48 T CB 1.742 70.665 68.868 0.091 0.000 0.997 48 T HN 0.206 nan 8.240 nan 0.000 0.443 49 P HA 0.116 nan 4.420 nan 0.000 0.263 49 P C -0.424 176.940 177.300 0.105 0.000 1.175 49 P CA 0.264 63.440 63.100 0.127 0.000 0.761 49 P CB 0.437 32.201 31.700 0.105 0.000 0.794 50 E N 2.715 122.983 120.200 0.114 0.000 2.908 50 E HA 0.413 4.763 4.350 -0.000 0.000 0.291 50 E C 0.477 177.118 176.600 0.069 0.000 1.154 50 E CA -0.245 56.200 56.400 0.075 0.000 0.784 50 E CB -0.238 29.501 29.700 0.065 0.000 1.500 50 E HN 0.629 nan 8.360 nan 0.000 0.382 51 G N 3.657 112.491 108.800 0.058 0.000 2.531 51 G HA2 -0.425 3.535 3.960 -0.000 0.000 0.274 51 G HA3 -0.425 3.535 3.960 -0.000 0.000 0.274 51 G C 0.541 175.483 174.900 0.071 0.000 1.159 51 G CA 0.482 45.607 45.100 0.042 0.000 0.969 51 G HN 0.479 nan 8.290 nan 0.000 0.554 52 K N 1.066 121.492 120.400 0.043 0.000 2.365 52 K HA 0.390 4.710 4.320 -0.000 0.000 0.199 52 K C 1.560 178.247 176.600 0.146 0.000 1.045 52 K CA 1.350 57.671 56.287 0.056 0.000 0.962 52 K CB -0.447 32.044 32.500 -0.014 0.000 0.759 52 K HN 0.449 nan 8.250 nan 0.000 0.469 53 S N -0.115 115.685 115.700 0.166 0.000 2.713 53 S HA 0.533 5.003 4.470 -0.000 0.000 0.277 53 S C -0.332 174.511 174.600 0.404 0.000 1.168 53 S CA -0.920 57.475 58.200 0.325 0.000 0.994 53 S CB 1.347 64.657 63.200 0.182 0.000 1.054 53 S HN -0.091 nan 8.310 nan 0.000 0.555 54 V N 1.546 121.736 119.914 0.461 0.000 2.604 54 V HA 0.405 4.525 4.120 -0.000 0.000 0.305 54 V C -0.112 176.108 176.094 0.210 0.000 1.043 54 V CA -0.837 61.620 62.300 0.262 0.000 0.888 54 V CB 1.738 33.578 31.823 0.029 0.000 0.995 54 V HN 0.719 nan 8.190 nan 0.000 0.429 55 K N 3.327 123.810 120.400 0.139 0.000 2.297 55 K HA 0.519 4.839 4.320 -0.000 0.000 0.286 55 K C -1.114 175.530 176.600 0.073 0.000 1.053 55 K CA -0.271 56.071 56.287 0.091 0.000 0.940 55 K CB 1.110 33.645 32.500 0.058 0.000 1.019 55 K HN 0.497 nan 8.250 nan 0.000 0.475 56 V N 3.898 123.838 119.914 0.044 0.000 2.334 56 V HA 0.185 4.305 4.120 -0.000 0.000 0.281 56 V C -0.670 175.357 176.094 -0.111 0.000 1.016 56 V CA -0.695 61.574 62.300 -0.051 0.000 0.832 56 V CB 1.391 33.270 31.823 0.092 0.000 0.999 56 V HN 0.751 nan 8.190 nan 0.000 0.439 57 S N 5.865 121.457 115.700 -0.180 0.000 2.438 57 S HA 0.608 5.077 4.470 -0.000 0.000 0.316 57 S C -0.154 174.289 174.600 -0.262 0.000 1.084 57 S CA -0.727 57.363 58.200 -0.184 0.000 1.107 57 S CB 0.813 63.972 63.200 -0.069 0.000 0.981 57 S HN 0.672 nan 8.310 nan 0.000 0.466 58 R N 2.028 122.313 120.500 -0.358 0.000 2.514 58 R HA 0.527 4.867 4.340 -0.000 0.000 0.301 58 R C -1.391 174.571 176.300 -0.563 0.000 0.962 58 R CA -0.535 55.343 56.100 -0.370 0.000 0.882 58 R CB 1.368 31.476 30.300 -0.320 0.000 1.143 58 R HN 0.575 nan 8.270 nan 0.000 0.452 59 Y N 0.446 120.314 120.300 -0.719 0.000 2.429 59 Y HA 0.404 4.954 4.550 0.000 0.000 0.342 59 Y C -0.025 175.359 175.900 -0.859 0.000 1.004 59 Y CA -0.735 56.772 58.100 -0.987 0.000 1.075 59 Y CB 2.194 39.670 38.460 -1.641 0.000 1.214 59 Y HN 0.363 nan 8.280 nan 0.000 0.455 60 D N 1.266 121.389 120.400 -0.462 0.000 2.857 60 D HA 0.412 5.052 4.640 -0.000 0.000 0.227 60 D C -1.533 174.715 176.300 -0.087 0.000 1.192 60 D CA -0.360 53.504 54.000 -0.226 0.000 0.857 60 D CB 3.196 43.894 40.800 -0.170 0.000 1.645 60 D HN 0.217 nan 8.370 nan 0.000 0.482 61 V N 3.575 123.503 119.914 0.023 0.000 2.347 61 V HA 0.487 4.607 4.120 -0.000 0.000 0.280 61 V C 0.159 176.266 176.094 0.022 0.000 1.021 61 V CA -0.431 61.917 62.300 0.079 0.000 0.847 61 V CB 1.220 33.123 31.823 0.134 0.000 0.990 61 V HN 0.369 nan 8.190 nan 0.000 0.444 62 I N 4.159 124.759 120.570 0.049 0.000 2.468 62 I HA 0.448 4.618 4.170 -0.000 0.000 0.285 62 I C 0.090 176.209 176.117 0.003 0.000 1.039 62 I CA -0.665 60.549 61.300 -0.144 0.000 1.074 62 I CB 1.276 39.068 38.000 -0.346 0.000 1.228 62 I HN 0.793 nan 8.210 nan 0.000 0.436 63 H N 4.297 123.375 119.070 0.012 0.000 2.692 63 H HA -0.194 4.362 4.556 -0.000 0.000 0.316 63 H C 1.315 176.675 175.328 0.053 0.000 1.176 63 H CA 0.796 56.855 56.048 0.018 0.000 1.142 63 H CB -0.965 28.800 29.762 0.005 0.000 1.475 63 H HN 1.147 nan 8.280 nan 0.000 0.423 64 G N -0.924 107.959 108.800 0.139 0.000 2.212 64 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.266 64 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.266 64 G C 0.331 175.295 174.900 0.106 0.000 0.978 64 G CA 0.585 45.752 45.100 0.111 0.000 0.632 64 G HN 0.470 nan 8.290 nan 0.000 0.537 65 K N 1.126 121.611 120.400 0.141 0.000 2.207 65 K HA 0.427 4.747 4.320 -0.000 0.000 0.255 65 K C -0.032 176.609 176.600 0.068 0.000 0.941 65 K CA -0.550 55.784 56.287 0.078 0.000 0.825 65 K CB 1.038 33.556 32.500 0.029 0.000 1.119 65 K HN 0.408 nan 8.250 nan 0.000 0.430 66 E N 2.461 122.628 120.200 -0.054 0.000 2.316 66 E HA 0.096 4.446 4.350 -0.000 0.000 0.275 66 E C -1.006 175.380 176.600 -0.357 0.000 1.029 66 E CA 0.035 56.339 56.400 -0.160 0.000 0.871 66 E CB 0.524 30.133 29.700 -0.151 0.000 1.022 66 E HN 0.278 nan 8.360 nan 0.000 0.418 67 Y N 1.746 121.806 120.300 -0.401 0.000 2.446 67 Y HA 0.442 4.992 4.550 -0.000 0.000 0.345 67 Y C -0.599 174.947 175.900 -0.590 0.000 0.984 67 Y CA -0.806 57.101 58.100 -0.322 0.000 1.058 67 Y CB 1.199 39.535 38.460 -0.206 0.000 1.220 67 Y HN 0.387 nan 8.280 nan 0.000 0.455 68 F N 3.611 123.507 119.950 -0.090 0.000 2.547 68 F HA 0.589 5.116 4.527 -0.000 0.000 0.316 68 F C -0.331 175.340 175.800 -0.215 0.000 1.121 68 F CA -0.793 57.038 58.000 -0.282 0.000 0.911 68 F CB 1.913 40.729 39.000 -0.306 0.000 1.179 68 F HN 0.202 nan 8.300 nan 0.000 0.443 69 M N 3.892 123.425 119.600 -0.113 0.000 2.267 69 M HA 0.402 4.882 4.480 -0.000 0.000 0.289 69 M C -1.554 174.681 176.300 -0.109 0.000 1.043 69 M CA -0.193 55.056 55.300 -0.086 0.000 0.928 69 M CB 2.142 34.679 32.600 -0.105 0.000 1.613 69 M HN 0.683 nan 8.290 nan 0.000 0.450 70 E N 2.001 122.165 120.200 -0.061 0.000 2.244 70 E HA 0.846 5.196 4.350 -0.000 0.000 0.266 70 E C -0.417 176.173 176.600 -0.017 0.000 0.914 70 E CA -0.638 55.727 56.400 -0.058 0.000 0.794 70 E CB 2.745 32.404 29.700 -0.070 0.000 1.210 70 E HN 0.930 nan 8.360 nan 0.000 0.414 71 G N 0.270 109.051 108.800 -0.032 0.000 2.548 71 G HA2 0.410 4.370 3.960 -0.000 0.000 0.301 71 G HA3 0.410 4.370 3.960 -0.000 0.000 0.301 71 G C -1.244 173.570 174.900 -0.143 0.000 1.349 71 G CA -0.388 44.593 45.100 -0.198 0.000 0.792 71 G HN 0.303 nan 8.290 nan 0.000 0.481 72 T N -0.024 114.433 114.554 -0.163 0.000 2.863 72 T HA 0.750 5.100 4.350 -0.000 0.000 0.285 72 T C -0.206 174.653 174.700 0.264 0.000 1.009 72 T CA 0.195 62.349 62.100 0.089 0.000 0.989 72 T CB 1.532 70.457 68.868 0.094 0.000 1.004 72 T HN 1.234 nan 8.240 nan 0.000 0.455 73 A N 2.986 126.094 122.820 0.480 0.000 2.365 73 A HA 0.924 5.244 4.320 -0.000 0.000 0.318 73 A C -1.529 176.587 177.584 0.887 0.000 1.091 73 A CA -0.835 51.603 52.037 0.669 0.000 0.763 73 A CB 0.879 20.362 19.000 0.806 0.000 1.248 73 A HN 0.930 nan 8.150 nan 0.000 0.442 74 Y N -0.559 120.041 120.300 0.500 0.000 2.558 74 Y HA 0.713 5.263 4.550 -0.000 0.000 0.333 74 Y C -3.192 172.764 175.900 0.092 0.000 1.125 74 Y CA -2.783 55.472 58.100 0.258 0.000 1.039 74 Y CB 1.041 39.588 38.460 0.144 0.000 1.331 74 Y HN 0.429 nan 8.280 nan 0.000 0.456 75 P HA 0.072 nan 4.420 nan 0.000 0.272 75 P C 0.677 177.859 177.300 -0.197 0.000 1.223 75 P CA -0.356 62.599 63.100 -0.243 0.000 0.784 75 P CB 1.826 33.331 31.700 -0.323 0.000 0.923 76 V N 1.143 120.852 119.914 -0.341 0.000 2.453 76 V HA 0.000 4.120 4.120 -0.000 0.000 0.247 76 V C 1.586 177.610 176.094 -0.117 0.000 1.048 76 V CA 2.635 64.713 62.300 -0.369 0.000 1.049 76 V CB -1.001 30.465 31.823 -0.594 0.000 0.672 76 V HN 0.863 nan 8.190 nan 0.000 0.457 77 G N -1.209 107.513 108.800 -0.129 0.000 3.418 77 G HA2 0.208 4.168 3.960 -0.000 0.000 0.179 77 G HA3 0.208 4.168 3.960 -0.000 0.000 0.179 77 G C -1.217 173.631 174.900 -0.087 0.000 1.212 77 G CA 0.126 45.179 45.100 -0.078 0.000 0.935 77 G HN 0.242 nan 8.290 nan 0.000 0.716 78 D N 0.441 120.797 120.400 -0.073 0.000 2.425 78 D HA 0.256 4.896 4.640 -0.000 0.000 0.247 78 D C 1.916 178.175 176.300 -0.067 0.000 1.147 78 D CA 0.701 54.663 54.000 -0.063 0.000 0.879 78 D CB 1.522 42.298 40.800 -0.040 0.000 1.179 78 D HN 0.272 nan 8.370 nan 0.000 0.456 79 S N 3.482 119.134 115.700 -0.079 0.000 2.442 79 S HA -0.181 4.289 4.470 -0.000 0.000 0.236 79 S C 1.491 176.176 174.600 0.142 0.000 1.007 79 S CA 0.845 59.019 58.200 -0.044 0.000 0.965 79 S CB -0.175 62.928 63.200 -0.162 0.000 0.773 79 S HN 0.543 nan 8.310 nan 0.000 0.504 80 K N -0.198 120.251 120.400 0.082 0.000 2.365 80 K HA 0.159 4.479 4.320 -0.000 0.000 0.199 80 K C -0.448 176.214 176.600 0.103 0.000 1.045 80 K CA 0.262 56.617 56.287 0.114 0.000 0.962 80 K CB -0.081 32.449 32.500 0.050 0.000 0.759 80 K HN 0.356 nan 8.250 nan 0.000 0.469 81 I N 0.593 121.181 120.570 0.030 0.000 2.342 81 I HA 0.092 4.262 4.170 -0.000 0.000 0.291 81 I C 1.004 177.065 176.117 -0.093 0.000 1.010 81 I CA -0.972 60.307 61.300 -0.034 0.000 1.308 81 I CB 1.003 38.962 38.000 -0.068 0.000 1.400 81 I HN -0.048 nan 8.210 nan 0.000 0.488 82 G N 6.061 114.757 108.800 -0.174 0.000 3.401 82 G HA2 0.089 4.049 3.960 -0.000 0.000 0.251 82 G HA3 0.089 4.049 3.960 -0.000 0.000 0.251 82 G C 0.393 175.059 174.900 -0.390 0.000 0.960 82 G CA -0.341 44.527 45.100 -0.387 0.000 1.900 82 G HN 0.541 nan 8.290 nan 0.000 0.645 83 K N 1.206 121.404 120.400 -0.337 0.000 2.367 83 K HA 0.621 4.941 4.320 -0.000 0.000 0.263 83 K C -0.746 175.555 176.600 -0.498 0.000 1.000 83 K CA -0.637 55.419 56.287 -0.386 0.000 0.891 83 K CB 0.760 33.092 32.500 -0.280 0.000 1.117 83 K HN 0.152 nan 8.250 nan 0.000 0.443 84 I N 3.433 123.567 120.570 -0.727 0.000 2.828 84 I HA 0.307 4.477 4.170 -0.000 0.000 0.302 84 I C -1.086 174.626 176.117 -0.675 0.000 1.101 84 I CA -1.274 59.599 61.300 -0.712 0.000 1.031 84 I CB 1.663 39.171 38.000 -0.820 0.000 1.231 84 I HN 0.478 nan 8.210 nan 0.000 0.427 85 Y N 3.175 123.244 120.300 -0.385 0.000 2.323 85 Y HA 0.333 4.883 4.550 -0.000 0.000 0.331 85 Y C 0.254 176.183 175.900 0.050 0.000 1.092 85 Y CA -0.246 57.694 58.100 -0.268 0.000 1.150 85 Y CB 0.663 38.750 38.460 -0.621 0.000 1.200 85 Y HN 0.401 nan 8.280 nan 0.000 0.472 86 H N 1.753 121.064 119.070 0.402 0.000 2.457 86 H HA 0.497 5.053 4.556 -0.000 0.000 0.335 86 H C -1.210 174.253 175.328 0.224 0.000 1.115 86 H CA -0.259 56.003 56.048 0.357 0.000 1.219 86 H CB 1.889 31.826 29.762 0.291 0.000 1.471 86 H HN 0.618 nan 8.280 nan 0.000 0.491 87 S N 4.633 120.244 115.700 -0.149 0.000 2.532 87 S HA 0.445 4.915 4.470 -0.000 0.000 0.299 87 S C -0.921 173.537 174.600 -0.238 0.000 1.105 87 S CA -0.814 57.343 58.200 -0.071 0.000 1.018 87 S CB 0.851 64.116 63.200 0.109 0.000 1.021 87 S HN 0.811 nan 8.310 nan 0.000 0.483 88 R N 2.919 123.346 120.500 -0.122 0.000 2.532 88 R HA 0.532 4.872 4.340 -0.000 0.000 0.297 88 R C -1.471 174.780 176.300 -0.083 0.000 0.984 88 R CA -0.351 55.692 56.100 -0.095 0.000 0.884 88 R CB 1.649 31.946 30.300 -0.004 0.000 1.182 88 R HN 0.597 nan 8.270 nan 0.000 0.442 89 T N 3.484 118.001 114.554 -0.061 0.000 2.779 89 T HA 0.391 4.741 4.350 -0.000 0.000 0.280 89 T C -1.013 173.681 174.700 -0.009 0.000 0.987 89 T CA -0.433 61.639 62.100 -0.047 0.000 0.966 89 T CB 1.539 70.385 68.868 -0.037 0.000 0.933 89 T HN 0.252 nan 8.240 nan 0.000 0.442 90 V N 3.636 123.568 119.914 0.029 0.000 2.409 90 V HA 0.705 4.825 4.120 -0.000 0.000 0.290 90 V C 0.894 177.034 176.094 0.078 0.000 1.017 90 V CA 0.183 62.515 62.300 0.054 0.000 0.841 90 V CB 0.624 32.495 31.823 0.080 0.000 1.003 90 V HN 1.249 nan 8.190 nan 0.000 0.426 91 G N 4.994 113.822 108.800 0.046 0.000 2.556 91 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.283 91 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.283 91 G C 0.885 175.820 174.900 0.058 0.000 1.177 91 G CA 0.275 45.402 45.100 0.045 0.000 0.978 91 G HN 1.537 nan 8.290 nan 0.000 0.554 92 G N -0.737 108.107 108.800 0.073 0.000 3.314 92 G HA2 0.420 4.380 3.960 -0.000 0.000 0.238 92 G HA3 0.420 4.380 3.960 -0.000 0.000 0.238 92 G C -0.010 174.984 174.900 0.157 0.000 1.184 92 G CA 0.981 46.130 45.100 0.083 0.000 0.806 92 G HN 0.958 nan 8.290 nan 0.000 0.536 93 Y N 1.290 121.589 120.300 -0.002 0.000 2.326 93 Y HA 0.570 5.120 4.550 -0.000 0.000 0.331 93 Y C -0.554 175.349 175.900 0.004 0.000 0.962 93 Y CA -1.241 56.860 58.100 0.002 0.000 1.167 93 Y CB 1.643 40.104 38.460 0.002 0.000 1.148 93 Y HN -0.085 nan 8.280 nan 0.000 0.463 94 T N 7.196 121.579 114.554 -0.284 0.000 2.807 94 T HA 0.580 4.930 4.350 -0.000 0.000 0.279 94 T C -0.591 173.829 174.700 -0.467 0.000 0.993 94 T CA -0.765 61.160 62.100 -0.292 0.000 0.970 94 T CB 0.796 69.583 68.868 -0.134 0.000 0.950 94 T HN 0.508 nan 8.240 nan 0.000 0.441 95 R N 2.039 122.315 120.500 -0.373 0.000 2.445 95 R HA 0.563 4.903 4.340 -0.000 0.000 0.308 95 R C -0.473 175.785 176.300 -0.070 0.000 0.961 95 R CA -0.850 55.098 56.100 -0.252 0.000 0.862 95 R CB 1.775 31.941 30.300 -0.223 0.000 1.144 95 R HN 0.401 nan 8.270 nan 0.000 0.447 96 K N 1.756 122.145 120.400 -0.019 0.000 2.463 96 K HA 0.362 4.682 4.320 -0.000 0.000 0.255 96 K C -1.393 175.290 176.600 0.139 0.000 0.942 96 K CA -0.363 55.952 56.287 0.045 0.000 0.814 96 K CB 1.850 34.316 32.500 -0.057 0.000 1.122 96 K HN 0.459 nan 8.250 nan 0.000 0.425 97 T N 2.819 117.524 114.554 0.251 0.000 2.881 97 T HA 0.239 4.589 4.350 -0.000 0.000 0.291 97 T C -0.788 174.116 174.700 0.342 0.000 0.990 97 T CA -0.599 61.660 62.100 0.265 0.000 0.976 97 T CB 1.434 70.438 68.868 0.228 0.000 0.970 97 T HN 0.274 nan 8.240 nan 0.000 0.438 98 V N 5.411 125.475 119.914 0.250 0.000 2.555 98 V HA 0.504 4.624 4.120 -0.000 0.000 0.286 98 V C -0.116 176.078 176.094 0.166 0.000 1.044 98 V CA -0.181 62.172 62.300 0.088 0.000 1.026 98 V CB -0.327 31.473 31.823 -0.038 0.000 0.981 98 V HN 0.807 nan 8.190 nan 0.000 0.480 99 F N 3.410 123.379 119.950 0.032 0.000 2.631 99 F HA 0.719 5.246 4.527 0.000 0.000 0.328 99 F C -0.375 175.410 175.800 -0.025 0.000 1.067 99 F CA -1.186 56.852 58.000 0.063 0.000 0.969 99 F CB 1.685 40.839 39.000 0.256 0.000 1.332 99 F HN 0.307 nan 8.300 nan 0.000 0.490 100 N N 0.708 119.444 118.700 0.060 0.000 2.258 100 N HA 0.430 5.170 4.740 -0.000 0.000 0.299 100 N C -1.701 173.732 175.510 -0.128 0.000 1.047 100 N CA -0.578 52.400 53.050 -0.121 0.000 0.814 100 N CB 2.852 41.320 38.487 -0.032 0.000 1.413 100 N HN 0.461 nan 8.380 nan 0.000 0.478 101 V N 3.327 123.070 119.914 -0.285 0.000 2.368 101 V HA 0.182 4.302 4.120 -0.000 0.000 0.266 101 V C 1.532 177.446 176.094 -0.301 0.000 1.045 101 V CA -0.174 61.918 62.300 -0.346 0.000 0.899 101 V CB 0.741 32.218 31.823 -0.578 0.000 1.006 101 V HN 0.595 nan 8.190 nan 0.000 0.470 102 L N 3.120 124.155 121.223 -0.314 0.000 2.307 102 L HA 0.236 4.576 4.340 -0.000 0.000 0.211 102 L C 0.982 177.574 176.870 -0.463 0.000 1.099 102 L CA 0.811 55.460 54.840 -0.319 0.000 0.816 102 L CB 0.324 42.190 42.059 -0.322 0.000 0.952 102 L HN 0.665 nan 8.230 nan 0.000 0.455 103 S N -1.410 114.008 115.700 -0.469 0.000 2.543 103 S HA 0.564 5.034 4.470 -0.000 0.000 0.273 103 S C -0.823 173.641 174.600 -0.226 0.000 1.152 103 S CA -0.379 57.598 58.200 -0.372 0.000 0.910 103 S CB 1.980 64.779 63.200 -0.670 0.000 1.105 103 S HN 0.053 nan 8.310 nan 0.000 0.465 104 T N 1.252 115.649 114.554 -0.262 0.000 2.802 104 T HA 0.478 4.828 4.350 -0.000 0.000 0.311 104 T C -1.593 172.853 174.700 -0.423 0.000 1.405 104 T CA -0.328 61.437 62.100 -0.558 0.000 1.016 104 T CB 1.492 70.204 68.868 -0.260 0.000 1.352 104 T HN 0.731 nan 8.240 nan 0.000 0.498 105 D N 1.204 121.316 120.400 -0.479 0.000 2.513 105 D HA 0.182 4.822 4.640 -0.000 0.000 0.222 105 D C 0.404 176.665 176.300 -0.065 0.000 1.210 105 D CA -0.259 53.660 54.000 -0.134 0.000 0.825 105 D CB -0.222 40.589 40.800 0.018 0.000 1.037 105 D HN 0.565 nan 8.370 nan 0.000 0.506 106 N N 0.773 119.423 118.700 -0.084 0.000 2.708 106 N HA -0.245 4.495 4.740 -0.000 0.000 0.251 106 N C 0.640 176.199 175.510 0.081 0.000 1.123 106 N CA 1.711 54.753 53.050 -0.014 0.000 0.739 106 N CB -0.934 37.520 38.487 -0.056 0.000 1.113 106 N HN 0.743 nan 8.380 nan 0.000 0.561 107 K N -3.616 116.858 120.400 0.124 0.000 2.614 107 K HA 0.225 4.545 4.320 -0.000 0.000 0.183 107 K C 0.828 177.484 176.600 0.094 0.000 1.792 107 K CA -0.241 56.123 56.287 0.129 0.000 1.211 107 K CB 0.224 32.760 32.500 0.061 0.000 1.735 107 K HN -0.090 nan 8.250 nan 0.000 0.587 108 N N -0.157 118.646 118.700 0.171 0.000 2.460 108 N HA 0.131 4.871 4.740 -0.000 0.000 0.193 108 N C -0.562 175.227 175.510 0.466 0.000 1.080 108 N CA 0.470 53.647 53.050 0.211 0.000 0.869 108 N CB 0.689 39.327 38.487 0.250 0.000 1.201 108 N HN 0.331 nan 8.380 nan 0.000 0.457 109 Y N -0.788 119.757 120.300 0.407 0.000 2.571 109 Y HA 0.713 5.263 4.550 -0.000 0.000 0.341 109 Y C -1.648 174.418 175.900 0.276 0.000 1.076 109 Y CA -1.215 57.141 58.100 0.427 0.000 1.029 109 Y CB 0.990 39.596 38.460 0.242 0.000 1.308 109 Y HN -0.270 nan 8.280 nan 0.000 0.461 110 I N 4.072 124.769 120.570 0.212 0.000 2.533 110 I HA 0.444 4.614 4.170 -0.000 0.000 0.290 110 I C -1.036 175.122 176.117 0.068 0.000 1.056 110 I CA -0.818 60.453 61.300 -0.049 0.000 1.057 110 I CB 2.272 40.151 38.000 -0.202 0.000 1.240 110 I HN 0.590 nan 8.210 nan 0.000 0.423 111 I N 4.855 125.390 120.570 -0.060 0.000 2.362 111 I HA 0.515 4.685 4.170 -0.000 0.000 0.289 111 I C 0.477 176.313 176.117 -0.470 0.000 0.994 111 I CA -0.269 60.905 61.300 -0.211 0.000 1.158 111 I CB 1.643 39.527 38.000 -0.194 0.000 1.315 111 I HN 0.648 nan 8.210 nan 0.000 0.451 112 G N 4.906 113.138 108.800 -0.947 0.000 2.489 112 G HA2 0.604 4.564 3.960 -0.000 0.000 0.327 112 G HA3 0.604 4.564 3.960 -0.000 0.000 0.327 112 G C -2.041 171.994 174.900 -1.441 0.000 1.189 112 G CA -0.391 43.911 45.100 -1.329 0.000 0.962 112 G HN 0.489 nan 8.290 nan 0.000 0.486 113 Y N 0.734 120.420 120.300 -1.024 0.000 2.482 113 Y HA 0.573 5.123 4.550 -0.000 0.000 0.334 113 Y C -0.430 175.406 175.900 -0.107 0.000 1.091 113 Y CA -0.947 56.825 58.100 -0.546 0.000 1.027 113 Y CB 1.974 40.236 38.460 -0.329 0.000 1.306 113 Y HN 0.874 nan 8.280 nan 0.000 0.446 114 S N 4.335 119.662 115.700 -0.621 0.000 2.569 114 S HA 0.814 5.284 4.470 -0.000 0.000 0.280 114 S C -1.508 172.734 174.600 -0.598 0.000 1.111 114 S CA -0.771 57.231 58.200 -0.331 0.000 0.887 114 S CB 1.559 64.837 63.200 0.130 0.000 1.095 114 S HN 1.030 nan 8.310 nan 0.000 0.476 115 c N 1.530 119.961 118.600 -0.281 0.000 2.783 115 c HA 0.845 5.415 4.570 -0.000 0.000 0.312 115 c C -0.948 173.131 174.090 -0.020 0.000 1.182 115 c CA -0.259 55.981 56.329 -0.148 0.000 1.432 115 c CB 1.168 43.600 42.510 -0.131 0.000 1.933 115 c HN 1.113 nan 8.230 nan 0.000 0.473 116 R N 2.653 123.188 120.500 0.059 0.000 2.686 116 R HA 0.559 4.899 4.340 -0.000 0.000 0.283 116 R C -1.665 174.706 176.300 0.118 0.000 0.978 116 R CA -0.390 55.785 56.100 0.125 0.000 0.897 116 R CB 1.451 31.877 30.300 0.209 0.000 1.192 116 R HN 0.735 nan 8.270 nan 0.000 0.457 117 Y N 0.730 121.166 120.300 0.227 0.000 2.359 117 Y HA 0.027 4.577 4.550 0.000 0.000 0.330 117 Y C 0.500 176.585 175.900 0.308 0.000 1.143 117 Y CA 0.088 58.330 58.100 0.237 0.000 1.318 117 Y CB 0.599 39.154 38.460 0.159 0.000 1.234 117 Y HN 0.527 nan 8.280 nan 0.000 0.522 118 D N 2.364 123.049 120.400 0.475 0.000 2.358 118 D HA 0.034 4.674 4.640 -0.000 0.000 0.258 118 D C 0.501 177.018 176.300 0.363 0.000 1.223 118 D CA 0.143 54.440 54.000 0.495 0.000 0.886 118 D CB 0.692 41.803 40.800 0.519 0.000 1.120 118 D HN 0.606 nan 8.370 nan 0.000 0.482 119 E N 2.231 122.606 120.200 0.291 0.000 2.418 119 E HA -0.103 4.247 4.350 -0.000 0.000 0.197 119 E C 0.585 177.285 176.600 0.168 0.000 1.026 119 E CA 0.474 56.997 56.400 0.204 0.000 0.862 119 E CB 0.307 30.102 29.700 0.158 0.000 0.799 119 E HN 0.579 nan 8.360 nan 0.000 0.518 120 D N 0.288 120.801 120.400 0.189 0.000 2.196 120 D HA -0.010 4.630 4.640 -0.000 0.000 0.228 120 D C 0.242 176.633 176.300 0.151 0.000 1.028 120 D CA 0.819 54.908 54.000 0.148 0.000 0.924 120 D CB 0.363 41.250 40.800 0.144 0.000 1.025 120 D HN -0.142 nan 8.370 nan 0.000 0.438 121 K N -0.067 120.446 120.400 0.189 0.000 2.117 121 K HA 0.247 4.567 4.320 -0.000 0.000 0.240 121 K C -0.081 176.645 176.600 0.210 0.000 1.031 121 K CA -0.423 55.976 56.287 0.186 0.000 0.909 121 K CB 0.636 33.257 32.500 0.202 0.000 1.097 121 K HN -0.056 nan 8.250 nan 0.000 0.492 122 K N 1.491 121.997 120.400 0.177 0.000 2.142 122 K HA 0.171 4.491 4.320 -0.000 0.000 0.250 122 K C -0.334 176.367 176.600 0.168 0.000 1.148 122 K CA -0.298 56.091 56.287 0.169 0.000 1.040 122 K CB 0.249 32.821 32.500 0.121 0.000 1.569 122 K HN 0.726 nan 8.250 nan 0.000 0.361 123 G N 1.214 110.121 108.800 0.179 0.000 2.663 123 G HA2 0.369 4.329 3.960 -0.000 0.000 0.299 123 G HA3 0.369 4.329 3.960 -0.000 0.000 0.299 123 G C -1.568 173.292 174.900 -0.067 0.000 1.372 123 G CA -0.591 44.456 45.100 -0.088 0.000 0.781 123 G HN 0.536 nan 8.290 nan 0.000 0.491 124 H N -2.344 116.412 119.070 -0.523 0.000 3.008 124 H HA 0.536 5.092 4.556 -0.000 0.000 0.354 124 H C -2.103 172.966 175.328 -0.432 0.000 1.252 124 H CA -1.375 54.465 56.048 -0.347 0.000 1.117 124 H CB 1.403 30.936 29.762 -0.382 0.000 1.857 124 H HN 0.551 nan 8.280 nan 0.000 0.547 125 W N 1.323 122.664 121.300 0.067 0.000 2.417 125 W HA 0.362 5.022 4.660 -0.000 0.000 0.315 125 W C -0.554 176.064 176.519 0.163 0.000 1.045 125 W CA -0.133 57.271 57.345 0.098 0.000 1.221 125 W CB 1.608 31.130 29.460 0.103 0.000 1.309 125 W HN 0.492 nan 8.180 nan 0.000 0.453 126 D N 1.688 122.351 120.400 0.439 0.000 2.198 126 D HA 0.313 4.953 4.640 -0.000 0.000 0.247 126 D C -0.997 175.560 176.300 0.429 0.000 1.010 126 D CA -0.323 53.901 54.000 0.374 0.000 0.880 126 D CB 1.215 42.424 40.800 0.682 0.000 1.209 126 D HN 0.404 nan 8.370 nan 0.000 0.451 127 H N 1.008 120.067 119.070 -0.017 0.000 2.954 127 H HA 0.484 5.040 4.556 -0.000 0.000 0.361 127 H C -1.615 173.584 175.328 -0.215 0.000 1.122 127 H CA -0.678 55.371 56.048 0.001 0.000 1.217 127 H CB 1.512 31.356 29.762 0.135 0.000 1.776 127 H HN 0.095 nan 8.280 nan 0.000 0.533 128 V N 4.908 124.249 119.914 -0.956 0.000 2.680 128 V HA 0.357 4.477 4.120 -0.000 0.000 0.309 128 V C -1.116 174.687 176.094 -0.483 0.000 1.052 128 V CA -0.574 61.307 62.300 -0.700 0.000 0.908 128 V CB 1.764 33.102 31.823 -0.807 0.000 1.001 128 V HN 0.728 nan 8.190 nan 0.000 0.431 129 W N 3.130 124.235 121.300 -0.324 0.000 3.107 129 W HA 0.862 5.522 4.660 -0.000 0.000 0.331 129 W C -1.944 174.537 176.519 -0.062 0.000 1.204 129 W CA -1.194 56.033 57.345 -0.197 0.000 1.184 129 W CB 1.387 30.771 29.460 -0.126 0.000 1.421 129 W HN 0.292 nan 8.180 nan 0.000 0.544 130 V N 4.072 124.105 119.914 0.199 0.000 2.407 130 V HA 0.468 4.588 4.120 -0.000 0.000 0.291 130 V C -0.127 176.181 176.094 0.357 0.000 1.018 130 V CA -0.844 61.571 62.300 0.192 0.000 0.842 130 V CB 0.898 32.803 31.823 0.137 0.000 0.996 130 V HN 0.624 nan 8.190 nan 0.000 0.426 131 L N 3.326 124.800 121.223 0.418 0.000 2.330 131 L HA 0.842 5.182 4.340 -0.000 0.000 0.271 131 L C 0.046 177.310 176.870 0.656 0.000 1.013 131 L CA -0.324 54.839 54.840 0.538 0.000 0.816 131 L CB 2.082 44.440 42.059 0.498 0.000 1.287 131 L HN 0.662 nan 8.230 nan 0.000 0.435 132 S N 0.100 116.229 115.700 0.714 0.000 2.536 132 S HA 0.404 4.874 4.470 -0.000 0.000 0.271 132 S C 0.370 175.216 174.600 0.410 0.000 1.134 132 S CA -0.764 57.791 58.200 0.592 0.000 0.897 132 S CB 1.808 65.266 63.200 0.431 0.000 1.094 132 S HN 0.663 nan 8.310 nan 0.000 0.473 133 R N 1.282 121.812 120.500 0.051 0.000 2.235 133 R HA 0.066 4.406 4.340 -0.000 0.000 0.213 133 R C 0.645 177.006 176.300 0.101 0.000 1.059 133 R CA 0.669 56.625 56.100 -0.240 0.000 0.997 133 R CB -0.259 29.746 30.300 -0.493 0.000 0.884 133 R HN 0.703 nan 8.270 nan 0.000 0.462 134 S N -0.907 114.896 115.700 0.170 0.000 2.578 134 S HA 0.304 4.774 4.470 -0.000 0.000 0.301 134 S C 0.890 175.490 174.600 -0.000 0.000 1.091 134 S CA -0.833 57.431 58.200 0.106 0.000 1.032 134 S CB 2.082 65.295 63.200 0.021 0.000 1.064 134 S HN -0.071 nan 8.310 nan 0.000 0.508 135 M N 0.823 120.159 119.600 -0.440 0.000 2.279 135 M HA 0.041 4.521 4.480 -0.000 0.000 0.264 135 M C -0.382 175.800 176.300 -0.197 0.000 1.062 135 M CA 1.093 55.926 55.300 -0.777 0.000 1.099 135 M CB 0.050 32.003 32.600 -1.078 0.000 1.394 135 M HN 0.552 nan 8.290 nan 0.000 0.426 136 V N 0.986 120.846 119.914 -0.090 0.000 2.588 136 V HA 0.343 4.463 4.120 -0.000 0.000 0.304 136 V C -0.396 175.725 176.094 0.045 0.000 1.042 136 V CA -0.865 61.444 62.300 0.015 0.000 0.877 136 V CB 2.001 33.819 31.823 -0.007 0.000 0.996 136 V HN 0.104 nan 8.190 nan 0.000 0.425 137 L N 4.909 126.183 121.223 0.085 0.000 2.349 137 L HA 0.707 5.047 4.340 -0.000 0.000 0.275 137 L C 0.509 177.407 176.870 0.048 0.000 1.115 137 L CA 0.316 55.205 54.840 0.082 0.000 0.820 137 L CB 1.391 43.508 42.059 0.096 0.000 1.135 137 L HN 0.914 nan 8.230 nan 0.000 0.445 138 T N -0.778 113.801 114.554 0.041 0.000 2.816 138 T HA 0.778 5.128 4.350 -0.000 0.000 0.299 138 T C 0.117 174.834 174.700 0.029 0.000 1.230 138 T CA -0.255 61.861 62.100 0.026 0.000 1.007 138 T CB 1.535 70.414 68.868 0.017 0.000 1.289 138 T HN 1.047 nan 8.240 nan 0.000 0.508 139 G N 1.172 109.984 108.800 0.021 0.000 2.547 139 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.271 139 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.271 139 G C 0.519 175.436 174.900 0.028 0.000 1.209 139 G CA 0.848 45.963 45.100 0.025 0.000 0.959 139 G HN 0.983 nan 8.290 nan 0.000 0.563 140 E N 0.210 120.434 120.200 0.040 0.000 2.085 140 E HA 0.061 4.411 4.350 -0.000 0.000 0.194 140 E C 2.987 179.615 176.600 0.047 0.000 0.994 140 E CA 2.399 58.828 56.400 0.048 0.000 0.801 140 E CB -0.351 29.390 29.700 0.068 0.000 0.743 140 E HN 0.909 nan 8.360 nan 0.000 0.453 141 A N 1.291 124.148 122.820 0.063 0.000 1.873 141 A HA -0.223 4.097 4.320 -0.000 0.000 0.215 141 A C 2.097 179.631 177.584 -0.084 0.000 1.186 141 A CA 1.728 53.793 52.037 0.046 0.000 0.616 141 A CB -0.424 18.664 19.000 0.148 0.000 0.823 141 A HN 0.140 nan 8.150 nan 0.000 0.442 142 K N -0.851 119.536 120.400 -0.022 0.000 2.097 142 K HA -0.117 4.202 4.320 -0.000 0.000 0.205 142 K C 1.893 178.468 176.600 -0.042 0.000 1.050 142 K CA 1.791 58.061 56.287 -0.028 0.000 0.938 142 K CB -0.286 32.218 32.500 0.007 0.000 0.718 142 K HN 0.425 nan 8.250 nan 0.000 0.442 143 T N 0.696 115.235 114.554 -0.024 0.000 2.737 143 T HA -0.070 4.280 4.350 -0.000 0.000 0.265 143 T C 1.889 176.575 174.700 -0.025 0.000 1.038 143 T CA 1.253 63.345 62.100 -0.013 0.000 1.144 143 T CB -0.297 68.575 68.868 0.006 0.000 0.866 143 T HN 0.413 nan 8.240 nan 0.000 0.434 144 A N 1.052 123.844 122.820 -0.045 0.000 1.908 144 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 144 A C 2.581 180.090 177.584 -0.126 0.000 1.181 144 A CA 1.515 53.524 52.037 -0.047 0.000 0.627 144 A CB -1.085 17.918 19.000 0.005 0.000 0.818 144 A HN 0.351 nan 8.150 nan 0.000 0.445 145 V N -0.057 119.678 119.914 -0.298 0.000 2.261 145 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 145 V C 2.410 178.494 176.094 -0.018 0.000 1.047 145 V CA 2.344 64.504 62.300 -0.235 0.000 1.015 145 V CB -0.907 30.749 31.823 -0.279 0.000 0.642 145 V HN 0.653 nan 8.190 nan 0.000 0.446 146 E N 0.214 120.410 120.200 -0.006 0.000 2.110 146 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 146 E C 2.049 178.666 176.600 0.029 0.000 0.988 146 E CA 1.564 57.982 56.400 0.030 0.000 0.804 146 E CB -0.265 29.445 29.700 0.017 0.000 0.745 146 E HN 0.705 nan 8.360 nan 0.000 0.458 147 N N -0.196 118.519 118.700 0.026 0.000 2.058 147 N HA -0.204 4.536 4.740 -0.000 0.000 0.191 147 N C 1.776 177.299 175.510 0.021 0.000 1.037 147 N CA 0.968 54.032 53.050 0.023 0.000 0.848 147 N CB -0.228 38.278 38.487 0.032 0.000 1.021 147 N HN 0.115 nan 8.380 nan 0.000 0.422 148 Y N 1.842 122.125 120.300 -0.029 0.000 2.069 148 Y HA -0.201 4.349 4.550 -0.000 0.000 0.278 148 Y C 1.945 177.826 175.900 -0.032 0.000 1.175 148 Y CA 1.516 59.599 58.100 -0.028 0.000 1.134 148 Y CB -0.321 38.127 38.460 -0.019 0.000 0.965 148 Y HN 0.054 nan 8.280 nan 0.000 0.498 149 L N -1.069 120.199 121.223 0.076 0.000 2.362 149 L HA -0.177 4.163 4.340 -0.000 0.000 0.219 149 L C 1.934 178.770 176.870 -0.057 0.000 1.134 149 L CA 0.571 55.428 54.840 0.027 0.000 0.807 149 L CB -0.310 41.804 42.059 0.092 0.000 0.927 149 L HN 0.290 nan 8.230 nan 0.000 0.447 150 I N -0.473 120.056 120.570 -0.068 0.000 2.556 150 I HA 0.004 4.174 4.170 -0.000 0.000 0.251 150 I C 2.418 178.466 176.117 -0.116 0.000 1.105 150 I CA 1.058 62.322 61.300 -0.061 0.000 1.436 150 I CB -0.616 37.368 38.000 -0.026 0.000 1.139 150 I HN 0.028 nan 8.210 nan 0.000 0.438 151 G N -1.129 107.567 108.800 -0.173 0.000 2.448 151 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.218 151 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.218 151 G C 1.033 175.762 174.900 -0.284 0.000 1.135 151 G CA 0.495 45.474 45.100 -0.202 0.000 0.784 151 G HN 0.335 nan 8.290 nan 0.000 0.543 152 S N 1.507 116.949 115.700 -0.430 0.000 2.488 152 S HA 0.300 4.770 4.470 -0.000 0.000 0.278 152 S C -0.466 173.979 174.600 -0.258 0.000 1.259 152 S CA -1.094 56.823 58.200 -0.472 0.000 1.061 152 S CB 1.470 64.286 63.200 -0.641 0.000 0.910 152 S HN 0.126 nan 8.310 nan 0.000 0.491 153 P HA -0.004 nan 4.420 nan 0.000 0.229 153 P C 1.286 178.497 177.300 -0.149 0.000 1.160 153 P CA 0.484 63.495 63.100 -0.147 0.000 0.777 153 P CB 0.071 31.694 31.700 -0.128 0.000 0.814 154 V N -0.032 119.763 119.914 -0.199 0.000 2.488 154 V HA -0.065 4.055 4.120 -0.000 0.000 0.246 154 V C 1.482 177.491 176.094 -0.143 0.000 1.046 154 V CA 0.969 63.126 62.300 -0.238 0.000 1.053 154 V CB -0.453 31.119 31.823 -0.419 0.000 0.679 154 V HN -0.106 nan 8.190 nan 0.000 0.458 155 V N 1.696 121.550 119.914 -0.099 0.000 2.498 155 V HA 0.222 4.342 4.120 -0.000 0.000 0.279 155 V C -0.101 176.050 176.094 0.096 0.000 1.048 155 V CA -0.420 61.902 62.300 0.035 0.000 0.967 155 V CB 1.316 33.145 31.823 0.010 0.000 0.988 155 V HN 0.350 nan 8.190 nan 0.000 0.473 156 D N 3.540 124.081 120.400 0.235 0.000 2.456 156 D HA 0.102 4.742 4.640 -0.000 0.000 0.219 156 D C 1.315 177.711 176.300 0.161 0.000 1.126 156 D CA 0.114 54.201 54.000 0.145 0.000 0.890 156 D CB 1.313 42.178 40.800 0.109 0.000 1.025 156 D HN 0.611 nan 8.370 nan 0.000 0.511 157 S N 2.761 118.528 115.700 0.111 0.000 2.507 157 S HA -0.166 4.304 4.470 -0.000 0.000 0.235 157 S C 1.471 176.144 174.600 0.122 0.000 0.988 157 S CA 0.721 58.995 58.200 0.125 0.000 0.944 157 S CB -0.015 63.243 63.200 0.097 0.000 0.762 157 S HN 0.562 nan 8.310 nan 0.000 0.526 158 Q N 0.373 120.222 119.800 0.081 0.000 2.389 158 Q HA 0.186 4.526 4.340 -0.000 0.000 0.204 158 Q C 1.456 177.478 176.000 0.036 0.000 0.944 158 Q CA 0.587 56.429 55.803 0.064 0.000 0.908 158 Q CB 0.080 28.838 28.738 0.033 0.000 1.002 158 Q HN 0.570 nan 8.270 nan 0.000 0.493 159 K N -0.209 120.185 120.400 -0.011 0.000 2.444 159 K HA 0.145 4.465 4.320 -0.000 0.000 0.193 159 K C -0.215 176.357 176.600 -0.046 0.000 1.024 159 K CA -0.107 56.109 56.287 -0.118 0.000 1.077 159 K CB 0.399 32.667 32.500 -0.386 0.000 0.833 159 K HN 0.148 nan 8.250 nan 0.000 0.517 160 L N 1.606 122.860 121.223 0.051 0.000 2.380 160 L HA 0.130 4.470 4.340 -0.000 0.000 0.273 160 L C -0.124 176.696 176.870 -0.084 0.000 1.138 160 L CA -0.550 54.282 54.840 -0.014 0.000 0.832 160 L CB 1.078 43.051 42.059 -0.143 0.000 1.124 160 L HN -0.205 nan 8.230 nan 0.000 0.454 161 V N 3.442 123.279 119.914 -0.128 0.000 2.398 161 V HA 0.289 4.409 4.120 -0.000 0.000 0.286 161 V C -0.576 175.431 176.094 -0.145 0.000 1.026 161 V CA -0.550 61.735 62.300 -0.024 0.000 0.868 161 V CB 1.158 32.990 31.823 0.015 0.000 0.982 161 V HN 0.371 nan 8.190 nan 0.000 0.443 162 Y N 1.931 122.270 120.300 0.065 0.000 2.323 162 Y HA 0.453 5.003 4.550 0.000 0.000 0.331 162 Y C 0.909 176.806 175.900 -0.006 0.000 1.092 162 Y CA -0.069 58.060 58.100 0.048 0.000 1.150 162 Y CB 1.767 40.255 38.460 0.046 0.000 1.200 162 Y HN 0.549 nan 8.280 nan 0.000 0.472 163 S N 1.631 117.377 115.700 0.078 0.000 2.541 163 S HA 0.099 4.569 4.470 -0.000 0.000 0.283 163 S C 0.193 174.662 174.600 -0.220 0.000 1.196 163 S CA -0.782 57.296 58.200 -0.205 0.000 1.062 163 S CB 0.732 63.624 63.200 -0.512 0.000 1.009 163 S HN 0.785 nan 8.310 nan 0.000 0.502 164 D N 0.617 120.860 120.400 -0.262 0.000 2.417 164 D HA 0.047 4.687 4.640 -0.000 0.000 0.207 164 D C 0.099 176.378 176.300 -0.034 0.000 1.075 164 D CA -0.198 53.752 54.000 -0.084 0.000 0.851 164 D CB -0.500 40.287 40.800 -0.021 0.000 0.976 164 D HN 0.447 nan 8.370 nan 0.000 0.505 165 F N 0.989 120.949 119.950 0.016 0.000 3.100 165 F HA -0.257 4.270 4.527 -0.000 0.000 0.283 165 F C 0.725 176.508 175.800 -0.030 0.000 0.900 165 F CA 0.545 58.532 58.000 -0.021 0.000 1.010 165 F CB -2.737 36.167 39.000 -0.161 0.000 1.029 165 F HN 0.084 nan 8.300 nan 0.000 0.637 166 S N -0.385 115.343 115.700 0.046 0.000 2.608 166 S HA 0.199 4.669 4.470 -0.000 0.000 0.261 166 S C 1.430 176.060 174.600 0.051 0.000 1.314 166 S CA -0.116 58.109 58.200 0.042 0.000 0.992 166 S CB 1.489 64.700 63.200 0.018 0.000 0.935 166 S HN 0.527 nan 8.310 nan 0.000 0.564 167 E N 0.929 121.151 120.200 0.037 0.000 2.110 167 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 167 E C 1.962 178.588 176.600 0.043 0.000 0.988 167 E CA 1.255 57.679 56.400 0.039 0.000 0.804 167 E CB -0.637 29.079 29.700 0.026 0.000 0.745 167 E HN 0.785 nan 8.360 nan 0.000 0.458 168 A N 1.283 124.123 122.820 0.034 0.000 1.872 168 A HA 0.038 4.358 4.320 -0.000 0.000 0.214 168 A C 2.460 180.067 177.584 0.038 0.000 1.187 168 A CA 1.609 53.666 52.037 0.034 0.000 0.614 168 A CB -0.816 18.199 19.000 0.025 0.000 0.826 168 A HN 0.435 nan 8.150 nan 0.000 0.442 169 A N -1.332 121.506 122.820 0.030 0.000 1.972 169 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 169 A C 2.018 179.639 177.584 0.061 0.000 1.169 169 A CA 1.671 53.721 52.037 0.022 0.000 0.635 169 A CB -0.986 18.003 19.000 -0.018 0.000 0.810 169 A HN 0.587 nan 8.150 nan 0.000 0.446 170 c N -0.531 118.126 118.600 0.095 0.000 2.697 170 c HA 0.252 4.822 4.570 -0.000 0.000 0.267 170 c C 0.999 175.170 174.090 0.135 0.000 1.278 170 c CA -0.375 56.047 56.329 0.154 0.000 1.708 170 c CB -1.353 41.271 42.510 0.189 0.000 1.860 170 c HN 0.418 nan 8.230 nan 0.000 0.589 171 K N 1.797 122.255 120.400 0.096 0.000 2.339 171 K HA 0.329 4.649 4.320 -0.000 0.000 0.286 171 K C -0.503 176.150 176.600 0.089 0.000 1.050 171 K CA 0.133 56.471 56.287 0.084 0.000 0.956 171 K CB 0.510 33.048 32.500 0.063 0.000 0.990 171 K HN 0.099 nan 8.250 nan 0.000 0.475 172 V N 5.770 125.739 119.914 0.091 0.000 2.472 172 V HA 0.705 4.825 4.120 -0.000 0.000 0.290 172 V C -0.907 175.228 176.094 0.068 0.000 1.037 172 V CA 0.252 62.604 62.300 0.086 0.000 0.908 172 V CB 0.413 32.294 31.823 0.098 0.000 0.985 172 V HN 1.163 nan 8.190 nan 0.000 0.454 173 N N 0.000 118.737 118.700 0.061 0.000 1.763 173 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 173 N CA 0.000 53.079 53.050 0.048 0.000 0.885 173 N CB 0.000 38.514 38.487 0.044 0.000 1.341 173 N HN 0.000 nan 8.380 nan 0.000 0.667