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 2dcz_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASTDYWHFWT DGGGIVNAVN GSGGNYSVNW SNTGNFVVGK GWTTGSPFRT DATA SEQUENCE INYNAGVWAP NGNGYLTLYG WTRSPLIEYY VVDSWGTYRP TGTYKGTVKS DATA SEQUENCE DGGTYDIYTT TRYNAPSIDG DRTTFTQYWS VRQSKRPTGS NATITFSNHV DATA SEQUENCE NAWKSHGMNL GSNWAYQVMA TEGYQSSGCS NVTVW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.873 177.584 0.482 0.000 1.274 1 A CA 0.000 52.195 52.037 0.263 0.000 0.836 1 A CB 0.000 19.138 19.000 0.230 0.000 0.831 2 S N -0.018 115.925 115.700 0.404 0.000 2.617 2 S HA 0.541 5.011 4.470 0.000 0.000 0.259 2 S C 0.684 175.459 174.600 0.290 0.000 1.301 2 S CA 0.457 58.898 58.200 0.401 0.000 0.984 2 S CB 0.241 63.586 63.200 0.242 0.000 0.954 2 S HN 2.194 nan 8.310 nan 0.000 0.572 3 T N -1.188 113.316 114.554 -0.082 0.000 2.940 3 T HA 0.263 4.613 4.350 0.000 0.000 0.309 3 T C 0.061 174.618 174.700 -0.238 0.000 1.056 3 T CA 0.127 61.853 62.100 -0.623 0.000 1.137 3 T CB 0.278 68.817 68.868 -0.548 0.000 0.976 3 T HN 0.816 nan 8.240 nan 0.000 0.547 4 D N -0.235 120.034 120.400 -0.218 0.000 2.527 4 D HA 0.113 4.753 4.640 0.000 0.000 0.224 4 D C -0.459 175.929 176.300 0.146 0.000 1.217 4 D CA -0.421 53.600 54.000 0.036 0.000 0.819 4 D CB -0.165 40.715 40.800 0.133 0.000 1.061 4 D HN 0.614 nan 8.370 nan 0.000 0.515 5 Y N 0.708 120.979 120.300 -0.048 0.000 2.457 5 Y HA 0.449 5.000 4.550 0.000 0.000 0.343 5 Y C -1.919 174.045 175.900 0.107 0.000 0.994 5 Y CA -1.661 56.467 58.100 0.046 0.000 1.031 5 Y CB 1.631 40.125 38.460 0.058 0.000 1.246 5 Y HN 0.101 nan 8.280 nan 0.000 0.449 6 W N 8.482 129.345 121.300 -0.729 0.000 2.417 6 W HA 0.418 5.078 4.660 0.001 0.000 0.315 6 W C -1.719 174.250 176.519 -0.918 0.000 1.045 6 W CA -0.686 56.286 57.345 -0.623 0.000 1.221 6 W CB 1.152 30.417 29.460 -0.324 0.000 1.309 6 W HN 0.834 nan 8.180 nan 0.000 0.453 7 H N 6.092 124.333 119.070 -1.382 0.000 2.511 7 H HA 0.390 4.946 4.556 0.000 0.000 0.328 7 H C -1.865 172.789 175.328 -1.124 0.000 1.044 7 H CA -0.393 54.983 56.048 -1.120 0.000 1.212 7 H CB 1.086 30.438 29.762 -0.683 0.000 1.428 7 H HN 0.339 nan 8.280 nan 0.000 0.483 8 F N 6.731 125.939 119.950 -1.237 0.000 2.612 8 F HA 0.352 4.880 4.527 0.000 0.000 0.332 8 F C -2.118 173.425 175.800 -0.427 0.000 1.167 8 F CA -0.791 56.756 58.000 -0.756 0.000 0.970 8 F CB 0.641 39.324 39.000 -0.528 0.000 1.234 8 F HN 0.634 nan 8.300 nan 0.000 0.453 9 W N 6.752 127.488 121.300 -0.940 0.000 2.998 9 W HA 0.622 5.282 4.660 0.000 0.000 0.335 9 W C -1.822 174.375 176.519 -0.536 0.000 1.110 9 W CA -0.655 56.319 57.345 -0.618 0.000 1.230 9 W CB 2.015 31.256 29.460 -0.364 0.000 1.405 9 W HN 0.630 nan 8.180 nan 0.000 0.493 10 T N 3.493 117.217 114.554 -1.383 0.000 2.912 10 T HA 0.185 4.535 4.350 0.000 0.000 0.299 10 T C 0.275 174.116 174.700 -1.431 0.000 1.052 10 T CA -0.261 61.096 62.100 -1.239 0.000 0.996 10 T CB 1.195 69.664 68.868 -0.665 0.000 1.070 10 T HN 0.538 nan 8.240 nan 0.000 0.465 11 D N 1.784 121.516 120.400 -1.114 0.000 2.363 11 D HA 0.225 4.865 4.640 0.000 0.000 0.226 11 D C 1.550 177.700 176.300 -0.251 0.000 1.020 11 D CA 0.935 54.611 54.000 -0.540 0.000 0.892 11 D CB -0.380 40.305 40.800 -0.192 0.000 0.900 11 D HN 1.111 nan 8.370 nan 0.000 0.531 12 G N -0.954 107.687 108.800 -0.266 0.000 2.234 12 G HA2 -0.167 3.794 3.960 0.000 0.000 0.235 12 G HA3 -0.167 3.794 3.960 0.000 0.000 0.235 12 G C 0.658 175.508 174.900 -0.082 0.000 0.997 12 G CA -0.063 44.955 45.100 -0.135 0.000 0.623 12 G HN 0.797 nan 8.290 nan 0.000 0.514 13 G N 0.333 109.090 108.800 -0.072 0.000 2.380 13 G HA2 0.660 4.620 3.960 0.000 0.000 0.262 13 G HA3 0.660 4.620 3.960 0.000 0.000 0.262 13 G C 1.214 176.098 174.900 -0.026 0.000 1.243 13 G CA 1.473 46.555 45.100 -0.029 0.000 0.865 13 G HN 1.888 nan 8.290 nan 0.000 0.513 14 G N 1.109 109.900 108.800 -0.015 0.000 2.569 14 G HA2 -0.209 3.752 3.960 0.000 0.000 0.259 14 G HA3 -0.209 3.752 3.960 0.000 0.000 0.259 14 G C -0.154 174.736 174.900 -0.016 0.000 1.263 14 G CA 0.207 45.304 45.100 -0.005 0.000 0.928 14 G HN 1.078 nan 8.290 nan 0.000 0.572 15 I N -0.104 120.463 120.570 -0.006 0.000 2.436 15 I HA 0.517 4.687 4.170 0.000 0.000 0.289 15 I C -0.231 175.871 176.117 -0.025 0.000 1.010 15 I CA -0.915 60.381 61.300 -0.008 0.000 1.098 15 I CB 2.175 40.178 38.000 0.004 0.000 1.266 15 I HN 0.372 nan 8.210 nan 0.000 0.434 16 V N 5.406 125.296 119.914 -0.039 0.000 2.380 16 V HA 0.372 4.492 4.120 0.000 0.000 0.286 16 V C -0.575 175.601 176.094 0.138 0.000 1.015 16 V CA -0.740 61.510 62.300 -0.084 0.000 0.834 16 V CB 1.264 32.870 31.823 -0.362 0.000 1.009 16 V HN 0.604 nan 8.190 nan 0.000 0.428 17 N N 3.778 122.557 118.700 0.131 0.000 2.425 17 N HA 0.768 5.508 4.740 0.000 0.000 0.268 17 N C -0.194 175.446 175.510 0.216 0.000 0.991 17 N CA -0.047 53.085 53.050 0.138 0.000 0.931 17 N CB 2.111 40.645 38.487 0.080 0.000 1.130 17 N HN 0.839 nan 8.380 nan 0.000 0.493 18 A N 1.554 124.501 122.820 0.212 0.000 2.380 18 A HA 0.742 5.062 4.320 0.000 0.000 0.315 18 A C -0.831 176.866 177.584 0.189 0.000 1.101 18 A CA -0.604 51.638 52.037 0.342 0.000 0.771 18 A CB 1.202 20.573 19.000 0.619 0.000 1.287 18 A HN 0.344 nan 8.150 nan 0.000 0.436 19 V N 2.509 122.553 119.914 0.216 0.000 2.444 19 V HA 0.284 4.404 4.120 0.000 0.000 0.294 19 V C -0.180 175.802 176.094 -0.188 0.000 1.022 19 V CA -0.852 61.446 62.300 -0.004 0.000 0.850 19 V CB 1.591 33.428 31.823 0.022 0.000 0.992 19 V HN 0.864 nan 8.190 nan 0.000 0.426 20 N N 4.224 122.531 118.700 -0.655 0.000 2.508 20 N HA 0.245 4.985 4.740 0.000 0.000 0.253 20 N C 0.363 175.621 175.510 -0.420 0.000 1.145 20 N CA 0.226 52.674 53.050 -1.003 0.000 0.973 20 N CB 1.062 38.609 38.487 -1.567 0.000 1.305 20 N HN 0.818 nan 8.380 nan 0.000 0.506 21 G N 1.040 109.729 108.800 -0.186 0.000 2.535 21 G HA2 0.249 4.209 3.960 0.000 0.000 0.282 21 G HA3 0.249 4.209 3.960 0.000 0.000 0.282 21 G C -0.324 174.535 174.900 -0.068 0.000 1.350 21 G CA -0.493 44.557 45.100 -0.084 0.000 1.039 21 G HN 0.579 nan 8.290 nan 0.000 0.509 22 S N -1.026 114.653 115.700 -0.035 0.000 2.580 22 S HA 0.560 5.030 4.470 0.000 0.000 0.274 22 S C 1.120 175.723 174.600 0.006 0.000 1.329 22 S CA 0.368 58.553 58.200 -0.025 0.000 1.036 22 S CB 0.777 63.964 63.200 -0.023 0.000 0.919 22 S HN 2.393 nan 8.310 nan 0.000 0.515 23 G N 2.158 110.963 108.800 0.008 0.000 2.574 23 G HA2 -0.160 3.801 3.960 0.000 0.000 0.286 23 G HA3 -0.160 3.801 3.960 0.000 0.000 0.286 23 G C 0.620 175.561 174.900 0.068 0.000 1.212 23 G CA 0.103 45.224 45.100 0.035 0.000 0.979 23 G HN 1.870 nan 8.290 nan 0.000 0.557 24 G N 0.649 109.524 108.800 0.124 0.000 3.371 24 G HA2 0.348 4.308 3.960 0.000 0.000 0.248 24 G HA3 0.348 4.308 3.960 0.000 0.000 0.248 24 G C 0.484 175.542 174.900 0.264 0.000 1.161 24 G CA 0.790 46.002 45.100 0.187 0.000 0.796 24 G HN 0.771 nan 8.290 nan 0.000 0.539 25 N N 0.395 119.212 118.700 0.196 0.000 2.514 25 N HA 0.377 5.118 4.740 0.000 0.000 0.277 25 N C -0.965 174.705 175.510 0.266 0.000 1.126 25 N CA -0.273 52.890 53.050 0.188 0.000 0.978 25 N CB 0.995 39.542 38.487 0.100 0.000 1.106 25 N HN 0.275 nan 8.380 nan 0.000 0.461 26 Y N -0.263 120.146 120.300 0.181 0.000 2.655 26 Y HA 0.578 5.129 4.550 0.001 0.000 0.336 26 Y C -1.202 174.843 175.900 0.241 0.000 1.154 26 Y CA -1.095 57.134 58.100 0.216 0.000 1.055 26 Y CB 0.827 39.548 38.460 0.435 0.000 1.295 26 Y HN 0.422 nan 8.280 nan 0.000 0.465 27 S N 0.752 116.663 115.700 0.352 0.000 2.564 27 S HA 0.894 5.365 4.470 0.000 0.000 0.274 27 S C -1.899 172.965 174.600 0.440 0.000 1.124 27 S CA -0.676 57.682 58.200 0.262 0.000 0.869 27 S CB 1.700 64.999 63.200 0.165 0.000 1.105 27 S HN 0.992 nan 8.310 nan 0.000 0.472 28 V N 2.094 122.270 119.914 0.436 0.000 2.789 28 V HA 0.664 4.785 4.120 0.000 0.000 0.311 28 V C -0.951 175.413 176.094 0.451 0.000 1.073 28 V CA -0.725 61.874 62.300 0.498 0.000 0.921 28 V CB 1.929 34.122 31.823 0.616 0.000 1.009 28 V HN 0.991 nan 8.190 nan 0.000 0.426 29 N N 3.337 122.246 118.700 0.348 0.000 2.519 29 N HA 0.390 5.130 4.740 0.000 0.000 0.286 29 N C -1.464 174.162 175.510 0.193 0.000 1.079 29 N CA -0.420 52.740 53.050 0.183 0.000 0.878 29 N CB 2.050 40.582 38.487 0.075 0.000 1.375 29 N HN 0.835 nan 8.380 nan 0.000 0.514 30 W N 2.682 123.943 121.300 -0.066 0.000 2.864 30 W HA 0.730 5.391 4.660 0.000 0.000 0.343 30 W C -1.073 175.400 176.519 -0.077 0.000 1.109 30 W CA -1.059 56.196 57.345 -0.150 0.000 1.192 30 W CB 0.716 29.958 29.460 -0.363 0.000 1.426 30 W HN 0.372 nan 8.180 nan 0.000 0.529 31 S N 1.874 117.616 115.700 0.070 0.000 2.571 31 S HA 0.325 4.795 4.470 0.000 0.000 0.284 31 S C -0.524 174.113 174.600 0.062 0.000 1.128 31 S CA -0.936 57.261 58.200 -0.005 0.000 0.970 31 S CB 1.254 64.428 63.200 -0.043 0.000 1.039 31 S HN 0.913 nan 8.310 nan 0.000 0.485 32 N N 1.569 120.303 118.700 0.055 0.000 2.689 32 N HA -0.175 4.565 4.740 0.000 0.000 0.263 32 N C 0.132 175.675 175.510 0.054 0.000 0.987 32 N CA 1.305 54.380 53.050 0.040 0.000 0.782 32 N CB -0.939 37.547 38.487 -0.002 0.000 0.903 32 N HN 1.026 nan 8.380 nan 0.000 0.547 33 T N -3.191 111.443 114.554 0.133 0.000 2.881 33 T HA 0.701 5.052 4.350 0.000 0.000 0.278 33 T C 1.391 176.108 174.700 0.028 0.000 0.982 33 T CA -0.373 61.799 62.100 0.120 0.000 0.989 33 T CB 1.698 70.731 68.868 0.274 0.000 1.058 33 T HN 0.245 nan 8.240 nan 0.000 0.529 34 G N 0.324 109.151 108.800 0.045 0.000 2.873 34 G HA2 0.200 4.160 3.960 0.000 0.000 0.170 34 G HA3 0.200 4.160 3.960 0.000 0.000 0.170 34 G C -0.096 174.973 174.900 0.281 0.000 1.608 34 G CA -0.785 44.366 45.100 0.085 0.000 1.084 34 G HN 0.943 nan 8.290 nan 0.000 0.563 35 N N -0.486 118.433 118.700 0.365 0.000 2.479 35 N HA 0.496 5.236 4.740 0.000 0.000 0.285 35 N C -1.273 174.274 175.510 0.061 0.000 1.075 35 N CA -0.436 52.785 53.050 0.286 0.000 0.967 35 N CB 0.867 39.533 38.487 0.298 0.000 1.137 35 N HN 0.342 nan 8.380 nan 0.000 0.472 36 F N 0.458 120.374 119.950 -0.056 0.000 2.668 36 F HA 0.655 5.182 4.527 0.000 0.000 0.309 36 F C -1.875 173.915 175.800 -0.017 0.000 1.117 36 F CA -0.882 57.003 58.000 -0.191 0.000 0.951 36 F CB 0.920 39.687 39.000 -0.388 0.000 1.323 36 F HN 0.001 nan 8.300 nan 0.000 0.451 37 V N 2.704 122.733 119.914 0.193 0.000 2.623 37 V HA 0.703 4.824 4.120 0.000 0.000 0.304 37 V C -1.170 174.969 176.094 0.075 0.000 1.054 37 V CA -0.725 61.598 62.300 0.038 0.000 0.882 37 V CB 1.729 33.549 31.823 -0.006 0.000 1.002 37 V HN 0.842 nan 8.190 nan 0.000 0.424 38 V N 3.217 123.154 119.914 0.038 0.000 2.638 38 V HA 1.025 5.146 4.120 0.000 0.000 0.306 38 V C 0.348 176.273 176.094 -0.281 0.000 1.052 38 V CA 0.076 62.298 62.300 -0.129 0.000 0.885 38 V CB 1.735 33.602 31.823 0.074 0.000 0.999 38 V HN 1.119 nan 8.190 nan 0.000 0.424 39 G N 3.436 111.866 108.800 -0.615 0.000 2.559 39 G HA2 0.614 4.574 3.960 0.000 0.000 0.291 39 G HA3 0.614 4.574 3.960 0.000 0.000 0.291 39 G C -1.928 172.595 174.900 -0.629 0.000 1.424 39 G CA -0.760 43.895 45.100 -0.741 0.000 0.786 39 G HN 0.503 nan 8.290 nan 0.000 0.485 40 K N -0.628 119.560 120.400 -0.353 0.000 2.318 40 K HA 0.791 5.111 4.320 0.000 0.000 0.249 40 K C 0.110 176.660 176.600 -0.084 0.000 0.942 40 K CA -0.191 56.049 56.287 -0.079 0.000 0.808 40 K CB 2.403 34.979 32.500 0.126 0.000 1.189 40 K HN 1.045 nan 8.250 nan 0.000 0.428 41 G N 1.149 109.842 108.800 -0.179 0.000 2.586 41 G HA2 0.201 4.161 3.960 0.000 0.000 0.105 41 G HA3 0.201 4.161 3.960 0.000 0.000 0.105 41 G C -1.797 172.820 174.900 -0.471 0.000 1.129 41 G CA -0.667 44.165 45.100 -0.446 0.000 1.127 41 G HN 0.469 nan 8.290 nan 0.000 0.532 42 W N 0.744 122.186 121.300 0.237 0.000 2.785 42 W HA 0.464 5.124 4.660 0.000 0.000 0.333 42 W C 0.759 177.312 176.519 0.057 0.000 1.062 42 W CA -0.267 57.178 57.345 0.168 0.000 1.233 42 W CB 1.836 31.351 29.460 0.092 0.000 1.413 42 W HN 0.506 nan 8.180 nan 0.000 0.489 43 T N 1.373 116.038 114.554 0.185 0.000 2.720 43 T HA -0.105 4.245 4.350 0.000 0.000 0.268 43 T C 0.754 175.461 174.700 0.010 0.000 1.037 43 T CA 1.533 63.582 62.100 -0.086 0.000 1.144 43 T CB -0.026 68.858 68.868 0.027 0.000 0.864 43 T HN 0.207 nan 8.240 nan 0.000 0.444 44 T N 1.909 116.538 114.554 0.125 0.000 2.788 44 T HA 0.555 4.905 4.350 0.000 0.000 0.296 44 T C 0.450 175.216 174.700 0.110 0.000 1.009 44 T CA -0.740 61.429 62.100 0.115 0.000 0.949 44 T CB 1.458 70.380 68.868 0.090 0.000 0.946 44 T HN 0.279 nan 8.240 nan 0.000 0.453 45 G N 1.670 110.563 108.800 0.155 0.000 2.594 45 G HA2 0.452 4.413 3.960 0.000 0.000 0.243 45 G HA3 0.452 4.413 3.960 0.000 0.000 0.243 45 G C -0.365 174.296 174.900 -0.397 0.000 1.229 45 G CA -0.361 44.782 45.100 0.070 0.000 0.843 45 G HN 0.681 nan 8.290 nan 0.000 0.578 46 S N 0.738 116.053 115.700 -0.642 0.000 2.547 46 S HA 0.628 5.099 4.470 0.000 0.000 0.281 46 S C -1.809 172.266 174.600 -0.875 0.000 1.118 46 S CA -1.336 56.323 58.200 -0.902 0.000 0.947 46 S CB 2.504 65.436 63.200 -0.447 0.000 1.053 46 S HN 0.330 nan 8.310 nan 0.000 0.482 47 P HA 0.125 nan 4.420 nan 0.000 0.233 47 P C 0.503 177.382 177.300 -0.703 0.000 1.167 47 P CA 0.595 63.214 63.100 -0.802 0.000 0.770 47 P CB -0.135 31.046 31.700 -0.864 0.000 0.837 48 F N -0.476 119.315 119.950 -0.266 0.000 2.727 48 F HA 0.271 4.798 4.527 0.000 0.000 0.302 48 F C 1.505 177.197 175.800 -0.180 0.000 1.097 48 F CA -0.550 57.330 58.000 -0.201 0.000 1.330 48 F CB -0.322 38.565 39.000 -0.188 0.000 1.084 48 F HN -0.252 nan 8.300 nan 0.000 0.578 49 R N 0.844 121.294 120.500 -0.084 0.000 2.389 49 R HA 0.255 4.596 4.340 0.000 0.000 0.295 49 R C -0.548 175.695 176.300 -0.094 0.000 1.075 49 R CA 0.135 56.131 56.100 -0.173 0.000 1.005 49 R CB 0.558 30.614 30.300 -0.406 0.000 0.987 49 R HN -0.068 nan 8.270 nan 0.000 0.452 50 T N 6.071 120.567 114.554 -0.097 0.000 2.743 50 T HA 0.320 4.670 4.350 0.000 0.000 0.292 50 T C -0.146 174.506 174.700 -0.080 0.000 0.972 50 T CA -0.407 61.664 62.100 -0.048 0.000 0.967 50 T CB 0.390 69.244 68.868 -0.023 0.000 0.926 50 T HN 0.382 nan 8.240 nan 0.000 0.459 51 I N 4.754 125.303 120.570 -0.036 0.000 2.342 51 I HA 0.253 4.424 4.170 0.000 0.000 0.291 51 I C 0.612 176.709 176.117 -0.033 0.000 1.010 51 I CA -0.273 61.038 61.300 0.018 0.000 1.308 51 I CB 0.705 38.770 38.000 0.109 0.000 1.400 51 I HN 0.480 nan 8.210 nan 0.000 0.488 52 N N 6.501 125.055 118.700 -0.243 0.000 2.405 52 N HA 0.529 5.270 4.740 0.000 0.000 0.299 52 N C -1.170 173.898 175.510 -0.736 0.000 1.075 52 N CA -0.489 52.140 53.050 -0.701 0.000 0.884 52 N CB 2.302 39.906 38.487 -1.472 0.000 1.194 52 N HN 0.573 nan 8.380 nan 0.000 0.491 53 Y N -0.919 118.967 120.300 -0.690 0.000 2.638 53 Y HA 0.517 5.067 4.550 0.001 0.000 0.335 53 Y C -1.713 174.168 175.900 -0.031 0.000 1.155 53 Y CA -1.188 56.726 58.100 -0.309 0.000 1.046 53 Y CB 1.491 39.921 38.460 -0.050 0.000 1.303 53 Y HN 0.306 nan 8.280 nan 0.000 0.460 54 N N 1.577 120.438 118.700 0.268 0.000 2.480 54 N HA 0.534 5.275 4.740 0.000 0.000 0.289 54 N C -1.819 173.865 175.510 0.290 0.000 1.073 54 N CA -0.181 52.989 53.050 0.200 0.000 0.885 54 N CB 2.090 40.762 38.487 0.308 0.000 1.421 54 N HN 1.096 nan 8.380 nan 0.000 0.503 55 A N 2.384 125.373 122.820 0.283 0.000 2.621 55 A HA 0.494 4.814 4.320 0.000 0.000 0.329 55 A C 1.301 179.013 177.584 0.213 0.000 1.458 55 A CA -0.146 52.055 52.037 0.273 0.000 1.052 55 A CB -0.343 18.840 19.000 0.306 0.000 1.142 55 A HN 0.737 nan 8.150 nan 0.000 0.523 56 G N 1.112 110.016 108.800 0.173 0.000 2.443 56 G HA2 0.190 4.150 3.960 0.000 0.000 0.219 56 G HA3 0.190 4.150 3.960 0.000 0.000 0.219 56 G C 0.410 175.400 174.900 0.150 0.000 1.131 56 G CA 1.094 46.277 45.100 0.139 0.000 0.775 56 G HN 0.666 nan 8.290 nan 0.000 0.547 57 V N -0.143 119.885 119.914 0.190 0.000 2.525 57 V HA 0.448 4.569 4.120 0.000 0.000 0.299 57 V C -1.376 174.942 176.094 0.373 0.000 1.034 57 V CA -1.022 61.404 62.300 0.211 0.000 0.863 57 V CB 2.046 33.959 31.823 0.150 0.000 0.999 57 V HN 0.343 nan 8.190 nan 0.000 0.423 58 W N 5.991 127.361 121.300 0.116 0.000 2.517 58 W HA 0.710 5.370 4.660 0.000 0.000 0.301 58 W C -0.662 175.930 176.519 0.121 0.000 1.002 58 W CA -0.730 56.706 57.345 0.152 0.000 1.415 58 W CB 1.738 31.293 29.460 0.158 0.000 1.275 58 W HN 0.637 nan 8.180 nan 0.000 0.413 59 A N 7.793 130.388 122.820 -0.376 0.000 3.355 59 A HA 0.356 4.677 4.320 0.000 0.000 0.290 59 A C -2.762 174.509 177.584 -0.523 0.000 0.973 59 A CA -1.028 50.768 52.037 -0.403 0.000 0.933 59 A CB 0.362 19.241 19.000 -0.202 0.000 1.138 59 A HN 0.268 nan 8.150 nan 0.000 0.490 60 P HA 0.167 nan 4.420 nan 0.000 0.276 60 P C -0.772 176.394 177.300 -0.223 0.000 1.230 60 P CA -0.154 62.741 63.100 -0.342 0.000 0.776 60 P CB 1.032 32.590 31.700 -0.237 0.000 0.888 61 N N 1.735 120.327 118.700 -0.180 0.000 2.936 61 N HA 0.470 5.210 4.740 0.000 0.000 0.243 61 N C 0.218 175.727 175.510 -0.003 0.000 1.149 61 N CA 0.217 53.203 53.050 -0.106 0.000 0.914 61 N CB -0.154 38.239 38.487 -0.157 0.000 1.179 61 N HN 0.786 nan 8.380 nan 0.000 0.502 62 G N 1.815 110.651 108.800 0.060 0.000 2.306 62 G HA2 -0.185 3.775 3.960 0.000 0.000 0.262 62 G HA3 -0.185 3.775 3.960 0.000 0.000 0.262 62 G C -1.023 173.990 174.900 0.189 0.000 1.263 62 G CA -0.999 44.170 45.100 0.116 0.000 1.088 62 G HN 0.534 nan 8.290 nan 0.000 0.489 63 N N 1.558 120.370 118.700 0.187 0.000 2.399 63 N HA 0.533 5.274 4.740 0.000 0.000 0.259 63 N C 0.214 175.799 175.510 0.124 0.000 1.160 63 N CA 1.029 54.191 53.050 0.188 0.000 0.946 63 N CB 0.379 38.945 38.487 0.132 0.000 1.156 63 N HN 1.346 nan 8.380 nan 0.000 0.489 64 G N 2.290 111.210 108.800 0.199 0.000 2.667 64 G HA2 0.525 4.486 3.960 0.000 0.000 0.298 64 G HA3 0.525 4.486 3.960 0.000 0.000 0.298 64 G C -1.820 173.388 174.900 0.513 0.000 1.377 64 G CA -0.410 44.811 45.100 0.202 0.000 0.964 64 G HN 0.336 nan 8.290 nan 0.000 0.493 65 Y N 0.325 120.943 120.300 0.531 0.000 2.393 65 Y HA 0.599 5.149 4.550 0.000 0.000 0.341 65 Y C -0.168 175.863 175.900 0.218 0.000 0.988 65 Y CA -1.767 56.613 58.100 0.466 0.000 1.078 65 Y CB 2.239 40.888 38.460 0.314 0.000 1.203 65 Y HN 0.445 nan 8.280 nan 0.000 0.453 66 L N 3.156 124.364 121.223 -0.025 0.000 2.277 66 L HA 0.710 5.051 4.340 0.000 0.000 0.284 66 L C -0.352 176.450 176.870 -0.113 0.000 1.028 66 L CA 0.232 54.787 54.840 -0.475 0.000 0.835 66 L CB 0.704 42.013 42.059 -1.251 0.000 1.215 66 L HN 0.731 nan 8.230 nan 0.000 0.425 67 T N 4.533 119.076 114.554 -0.019 0.000 2.982 67 T HA 0.392 4.742 4.350 0.000 0.000 0.321 67 T C -1.218 173.507 174.700 0.041 0.000 1.229 67 T CA -0.580 61.579 62.100 0.099 0.000 1.044 67 T CB 0.906 69.970 68.868 0.325 0.000 1.184 67 T HN 0.537 nan 8.240 nan 0.000 0.477 68 L N 4.976 126.215 121.223 0.027 0.000 2.453 68 L HA 0.602 4.943 4.340 0.000 0.000 0.272 68 L C -1.194 175.678 176.870 0.003 0.000 1.182 68 L CA 0.254 55.096 54.840 0.003 0.000 0.858 68 L CB 0.187 42.223 42.059 -0.039 0.000 1.120 68 L HN 0.736 nan 8.230 nan 0.000 0.474 69 Y N 4.078 124.210 120.300 -0.280 0.000 2.479 69 Y HA 0.733 5.283 4.550 0.000 0.000 0.338 69 Y C -0.255 175.219 175.900 -0.710 0.000 1.055 69 Y CA -0.120 57.614 58.100 -0.610 0.000 1.023 69 Y CB 1.836 39.996 38.460 -0.500 0.000 1.287 69 Y HN 0.755 nan 8.280 nan 0.000 0.447 70 G N 2.288 109.881 108.800 -2.011 0.000 2.495 70 G HA2 0.440 4.401 3.960 0.000 0.000 0.294 70 G HA3 0.440 4.401 3.960 0.000 0.000 0.294 70 G C -2.567 171.078 174.900 -2.091 0.000 1.397 70 G CA -0.881 43.123 45.100 -1.827 0.000 0.790 70 G HN 0.558 nan 8.290 nan 0.000 0.486 71 W N -0.317 120.229 121.300 -1.257 0.000 3.033 71 W HA 0.689 5.349 4.660 0.000 0.000 0.336 71 W C 0.204 176.400 176.519 -0.537 0.000 1.173 71 W CA -0.308 56.500 57.345 -0.895 0.000 1.185 71 W CB 2.528 31.416 29.460 -0.953 0.000 1.425 71 W HN 0.775 nan 8.180 nan 0.000 0.536 72 T N -0.925 113.483 114.554 -0.245 0.000 2.916 72 T HA 0.812 5.162 4.350 0.000 0.000 0.292 72 T C -0.657 173.888 174.700 -0.258 0.000 1.064 72 T CA -1.158 60.708 62.100 -0.390 0.000 1.011 72 T CB 2.145 70.599 68.868 -0.690 0.000 1.152 72 T HN 0.450 nan 8.240 nan 0.000 0.510 73 R N 0.102 120.448 120.500 -0.256 0.000 2.854 73 R HA 0.687 5.027 4.340 0.000 0.000 0.271 73 R C -0.404 175.796 176.300 -0.168 0.000 0.996 73 R CA -0.854 55.136 56.100 -0.184 0.000 0.961 73 R CB 1.644 31.849 30.300 -0.157 0.000 1.182 73 R HN 0.913 nan 8.270 nan 0.000 0.479 74 S N 1.263 116.891 115.700 -0.120 0.000 3.766 74 S HA -0.071 4.400 4.470 0.000 0.000 0.416 74 S C -2.233 172.310 174.600 -0.095 0.000 0.902 74 S CA -0.417 57.730 58.200 -0.089 0.000 1.283 74 S CB -0.653 62.506 63.200 -0.069 0.000 0.891 74 S HN 0.471 nan 8.310 nan 0.000 0.556 75 P HA 0.427 nan 4.420 nan 0.000 0.278 75 P C -0.173 177.052 177.300 -0.125 0.000 1.266 75 P CA -0.913 62.135 63.100 -0.086 0.000 0.807 75 P CB 0.587 32.252 31.700 -0.059 0.000 1.094 76 L N 1.814 122.986 121.223 -0.085 0.000 2.433 76 L HA 0.245 4.585 4.340 0.000 0.000 0.275 76 L C -0.576 176.247 176.870 -0.078 0.000 1.128 76 L CA 0.504 55.302 54.840 -0.070 0.000 0.875 76 L CB -0.977 41.066 42.059 -0.027 0.000 1.171 76 L HN 0.136 nan 8.230 nan 0.000 0.463 77 I N 4.856 125.316 120.570 -0.183 0.000 2.569 77 I HA 0.345 4.515 4.170 0.000 0.000 0.290 77 I C -0.333 175.402 176.117 -0.637 0.000 1.088 77 I CA -0.489 60.562 61.300 -0.415 0.000 1.047 77 I CB 1.891 39.509 38.000 -0.636 0.000 1.237 77 I HN 0.599 nan 8.210 nan 0.000 0.421 78 E N 6.464 126.102 120.200 -0.938 0.000 2.151 78 E HA 0.471 4.821 4.350 0.000 0.000 0.275 78 E C -1.739 174.230 176.600 -1.052 0.000 0.936 78 E CA -0.458 54.956 56.400 -1.643 0.000 0.777 78 E CB 1.361 30.001 29.700 -1.766 0.000 1.108 78 E HN 0.468 nan 8.360 nan 0.000 0.401 79 Y N 2.232 121.881 120.300 -1.084 0.000 2.536 79 Y HA 0.630 5.180 4.550 0.000 0.000 0.347 79 Y C -1.800 173.695 175.900 -0.675 0.000 1.000 79 Y CA -1.229 56.467 58.100 -0.673 0.000 1.051 79 Y CB 0.957 39.281 38.460 -0.228 0.000 1.259 79 Y HN 0.326 nan 8.280 nan 0.000 0.468 80 Y N 0.957 121.179 120.300 -0.130 0.000 2.457 80 Y HA 0.633 5.183 4.550 0.000 0.000 0.343 80 Y C -1.144 174.889 175.900 0.222 0.000 0.994 80 Y CA -1.356 56.697 58.100 -0.078 0.000 1.031 80 Y CB 2.678 40.853 38.460 -0.474 0.000 1.246 80 Y HN 0.577 nan 8.280 nan 0.000 0.449 81 V N 4.412 124.508 119.914 0.303 0.000 2.305 81 V HA 0.307 4.427 4.120 0.000 0.000 0.275 81 V C -0.723 175.517 176.094 0.244 0.000 1.020 81 V CA -0.864 61.527 62.300 0.151 0.000 0.811 81 V CB 1.031 32.718 31.823 -0.227 0.000 1.031 81 V HN 0.535 nan 8.190 nan 0.000 0.439 82 V N 3.941 124.079 119.914 0.373 0.000 2.368 82 V HA 0.278 4.398 4.120 0.000 0.000 0.266 82 V C 0.719 177.087 176.094 0.455 0.000 1.045 82 V CA -0.035 62.485 62.300 0.366 0.000 0.899 82 V CB 1.213 33.208 31.823 0.286 0.000 1.006 82 V HN 0.763 nan 8.190 nan 0.000 0.470 83 D N 1.857 122.465 120.400 0.347 0.000 2.262 83 D HA 0.113 4.754 4.640 0.000 0.000 0.212 83 D C 0.955 177.407 176.300 0.253 0.000 0.964 83 D CA 0.914 55.111 54.000 0.328 0.000 0.875 83 D CB 0.778 41.745 40.800 0.278 0.000 0.996 83 D HN 0.555 nan 8.370 nan 0.000 0.497 84 S N -1.713 114.109 115.700 0.204 0.000 2.638 84 S HA 0.661 5.132 4.470 0.000 0.000 0.274 84 S C -1.930 173.002 174.600 0.553 0.000 1.157 84 S CA -0.893 57.389 58.200 0.137 0.000 0.826 84 S CB 0.868 63.995 63.200 -0.122 0.000 1.139 84 S HN 0.207 nan 8.310 nan 0.000 0.474 85 W N -0.199 121.437 121.300 0.560 0.000 2.874 85 W HA 0.788 5.449 4.660 0.001 0.000 0.403 85 W C 0.051 176.921 176.519 0.585 0.000 1.144 85 W CA -0.371 57.379 57.345 0.675 0.000 1.175 85 W CB 0.035 29.782 29.460 0.479 0.000 1.483 85 W HN 0.806 nan 8.180 nan 0.000 0.591 86 G N -0.088 109.119 108.800 0.678 0.000 2.992 86 G HA2 0.311 4.271 3.960 0.000 0.000 0.201 86 G HA3 0.311 4.271 3.960 0.000 0.000 0.201 86 G C 0.783 175.928 174.900 0.409 0.000 2.057 86 G CA 0.545 45.855 45.100 0.350 0.000 0.800 86 G HN 0.897 nan 8.290 nan 0.000 0.700 87 T N -3.102 111.671 114.554 0.365 0.000 3.081 87 T HA 0.201 4.551 4.350 0.000 0.000 0.255 87 T C 0.036 174.991 174.700 0.425 0.000 1.113 87 T CA 0.378 62.673 62.100 0.325 0.000 1.082 87 T CB -0.088 68.909 68.868 0.215 0.000 0.939 87 T HN 0.201 nan 8.240 nan 0.000 0.506 88 Y N 1.730 122.239 120.300 0.348 0.000 2.338 88 Y HA 0.560 5.111 4.550 0.000 0.000 0.333 88 Y C -0.331 175.594 175.900 0.043 0.000 0.968 88 Y CA -2.167 56.052 58.100 0.197 0.000 1.123 88 Y CB 1.378 39.932 38.460 0.157 0.000 1.165 88 Y HN -0.032 nan 8.280 nan 0.000 0.452 89 R N 8.145 128.118 120.500 -0.878 0.000 2.202 89 R HA 0.402 4.742 4.340 0.000 0.000 0.334 89 R C -2.673 172.745 176.300 -1.469 0.000 1.036 89 R CA -1.863 53.394 56.100 -1.405 0.000 0.878 89 R CB 0.629 30.207 30.300 -1.202 0.000 1.067 89 R HN 0.435 nan 8.270 nan 0.000 0.457 90 P HA 0.092 nan 4.420 nan 0.000 0.276 90 P C -0.940 175.599 177.300 -1.269 0.000 1.230 90 P CA -0.073 62.286 63.100 -1.236 0.000 0.776 90 P CB 1.554 32.397 31.700 -1.428 0.000 0.888 91 T N -0.234 113.573 114.554 -1.244 0.000 2.838 91 T HA 0.845 5.195 4.350 0.000 0.000 0.292 91 T C -0.052 173.871 174.700 -1.295 0.000 1.113 91 T CA -0.579 60.575 62.100 -1.576 0.000 1.008 91 T CB 1.934 70.105 68.868 -1.162 0.000 1.259 91 T HN 0.495 nan 8.240 nan 0.000 0.520 92 G N -0.159 107.888 108.800 -1.255 0.000 2.933 92 G HA2 0.548 4.508 3.960 0.000 0.000 0.203 92 G HA3 0.548 4.508 3.960 0.000 0.000 0.203 92 G C -0.976 173.870 174.900 -0.090 0.000 1.170 92 G CA -0.609 44.216 45.100 -0.458 0.000 0.880 92 G HN 0.868 nan 8.290 nan 0.000 0.573 93 T N 1.231 115.837 114.554 0.087 0.000 2.737 93 T HA 0.294 4.644 4.350 0.000 0.000 0.296 93 T C -0.544 174.323 174.700 0.279 0.000 0.922 93 T CA 0.137 62.329 62.100 0.154 0.000 1.079 93 T CB 0.421 69.340 68.868 0.085 0.000 0.892 93 T HN 0.350 nan 8.240 nan 0.000 0.514 94 Y N 3.944 124.358 120.300 0.189 0.000 2.526 94 Y HA 0.128 4.678 4.550 0.000 0.000 0.330 94 Y C 1.130 177.005 175.900 -0.041 0.000 1.156 94 Y CA 0.144 58.288 58.100 0.073 0.000 1.419 94 Y CB 0.579 39.076 38.460 0.061 0.000 1.250 94 Y HN 0.460 nan 8.280 nan 0.000 0.540 95 K N 3.863 123.739 120.400 -0.873 0.000 2.403 95 K HA 0.443 4.763 4.320 0.000 0.000 0.199 95 K C 0.575 176.633 176.600 -0.902 0.000 1.199 95 K CA 0.736 56.616 56.287 -0.678 0.000 0.924 95 K CB 0.839 33.020 32.500 -0.532 0.000 1.137 95 K HN 0.914 nan 8.250 nan 0.000 0.510 96 G N 0.632 108.597 108.800 -1.391 0.000 2.368 96 G HA2 0.111 4.071 3.960 0.000 0.000 0.269 96 G HA3 0.111 4.071 3.960 0.000 0.000 0.269 96 G C -1.333 173.289 174.900 -0.464 0.000 1.291 96 G CA -0.168 44.477 45.100 -0.759 0.000 0.903 96 G HN 0.081 nan 8.290 nan 0.000 0.483 97 T N -2.960 111.519 114.554 -0.125 0.000 2.901 97 T HA 0.817 5.167 4.350 0.000 0.000 0.293 97 T C -1.252 173.469 174.700 0.035 0.000 1.084 97 T CA -0.400 61.699 62.100 -0.002 0.000 1.008 97 T CB 1.908 70.829 68.868 0.090 0.000 1.170 97 T HN 1.961 nan 8.240 nan 0.000 0.509 98 V N 0.771 120.731 119.914 0.077 0.000 2.808 98 V HA 0.619 4.740 4.120 0.000 0.000 0.308 98 V C -1.454 174.701 176.094 0.100 0.000 1.099 98 V CA -0.881 61.438 62.300 0.032 0.000 0.920 98 V CB 2.028 33.791 31.823 -0.101 0.000 1.014 98 V HN 0.991 nan 8.190 nan 0.000 0.425 99 K N 3.782 124.208 120.400 0.044 0.000 2.240 99 K HA 0.712 5.032 4.320 0.000 0.000 0.271 99 K C -0.804 175.813 176.600 0.027 0.000 1.018 99 K CA -0.133 56.201 56.287 0.079 0.000 0.874 99 K CB 1.650 34.177 32.500 0.045 0.000 1.098 99 K HN 0.631 nan 8.250 nan 0.000 0.458 100 S N 2.556 118.329 115.700 0.122 0.000 2.543 100 S HA 0.140 4.611 4.470 0.000 0.000 0.273 100 S C -1.277 173.442 174.600 0.200 0.000 1.152 100 S CA -0.673 57.555 58.200 0.046 0.000 0.910 100 S CB 0.741 63.807 63.200 -0.223 0.000 1.105 100 S HN 0.800 nan 8.310 nan 0.000 0.465 101 D N 2.895 123.366 120.400 0.117 0.000 2.708 101 D HA -0.180 4.460 4.640 0.000 0.000 0.236 101 D C 0.939 177.322 176.300 0.138 0.000 1.146 101 D CA 1.595 55.675 54.000 0.133 0.000 0.662 101 D CB -1.528 39.380 40.800 0.180 0.000 1.059 101 D HN 1.521 nan 8.370 nan 0.000 0.428 102 G N -1.254 107.607 108.800 0.101 0.000 2.184 102 G HA2 -0.186 3.774 3.960 0.000 0.000 0.264 102 G HA3 -0.186 3.774 3.960 0.000 0.000 0.264 102 G C 0.545 175.485 174.900 0.067 0.000 0.975 102 G CA 0.665 45.809 45.100 0.073 0.000 0.642 102 G HN 0.978 nan 8.290 nan 0.000 0.536 103 G N -1.317 107.545 108.800 0.102 0.000 2.498 103 G HA2 0.673 4.634 3.960 0.000 0.000 0.312 103 G HA3 0.673 4.634 3.960 0.000 0.000 0.312 103 G C -0.597 174.310 174.900 0.011 0.000 1.230 103 G CA 0.283 45.375 45.100 -0.013 0.000 0.968 103 G HN 0.543 nan 8.290 nan 0.000 0.481 104 T N 0.993 115.503 114.554 -0.074 0.000 2.771 104 T HA 0.481 4.831 4.350 0.000 0.000 0.281 104 T C -1.250 173.418 174.700 -0.053 0.000 0.982 104 T CA 0.093 62.208 62.100 0.024 0.000 0.978 104 T CB 0.621 69.512 68.868 0.039 0.000 0.930 104 T HN 0.310 nan 8.240 nan 0.000 0.447 105 Y N 1.290 121.662 120.300 0.119 0.000 2.377 105 Y HA 0.352 4.902 4.550 0.000 0.000 0.339 105 Y C 0.525 176.473 175.900 0.080 0.000 1.011 105 Y CA -1.300 56.893 58.100 0.156 0.000 1.093 105 Y CB 1.037 39.655 38.460 0.263 0.000 1.201 105 Y HN 0.522 nan 8.280 nan 0.000 0.455 106 D N 3.459 123.962 120.400 0.172 0.000 2.304 106 D HA 0.293 4.933 4.640 0.000 0.000 0.250 106 D C -0.287 175.863 176.300 -0.249 0.000 1.107 106 D CA 0.187 54.151 54.000 -0.061 0.000 0.885 106 D CB 1.458 42.177 40.800 -0.134 0.000 1.192 106 D HN 0.409 nan 8.370 nan 0.000 0.436 107 I N 2.443 122.740 120.570 -0.455 0.000 2.359 107 I HA 0.245 4.416 4.170 0.000 0.000 0.294 107 I C -0.664 175.077 176.117 -0.626 0.000 0.987 107 I CA -0.621 60.458 61.300 -0.370 0.000 1.225 107 I CB 0.635 38.432 38.000 -0.337 0.000 1.366 107 I HN 0.187 nan 8.210 nan 0.000 0.466 108 Y N 2.595 122.875 120.300 -0.033 0.000 2.545 108 Y HA 0.572 5.123 4.550 0.000 0.000 0.348 108 Y C 0.282 176.190 175.900 0.013 0.000 1.002 108 Y CA -1.028 57.050 58.100 -0.037 0.000 1.039 108 Y CB 2.259 40.682 38.460 -0.060 0.000 1.271 108 Y HN 0.509 nan 8.280 nan 0.000 0.467 109 T N -1.685 112.977 114.554 0.180 0.000 2.887 109 T HA 0.808 5.158 4.350 0.000 0.000 0.288 109 T C -0.763 174.038 174.700 0.169 0.000 1.021 109 T CA -0.756 61.451 62.100 0.178 0.000 1.000 109 T CB 1.710 70.623 68.868 0.074 0.000 1.034 109 T HN 0.534 nan 8.240 nan 0.000 0.467 110 T N 2.456 117.116 114.554 0.176 0.000 3.031 110 T HA 0.449 4.800 4.350 0.000 0.000 0.305 110 T C -0.422 174.233 174.700 -0.075 0.000 0.985 110 T CA -0.584 61.553 62.100 0.061 0.000 1.008 110 T CB 1.457 70.383 68.868 0.097 0.000 1.005 110 T HN 0.790 nan 8.240 nan 0.000 0.444 111 T N 4.498 118.952 114.554 -0.167 0.000 2.817 111 T HA 0.442 4.792 4.350 0.000 0.000 0.293 111 T C 0.337 174.598 174.700 -0.731 0.000 0.964 111 T CA -0.531 61.314 62.100 -0.424 0.000 1.085 111 T CB 0.606 69.262 68.868 -0.353 0.000 0.921 111 T HN 0.321 nan 8.240 nan 0.000 0.502 112 R N 1.807 121.721 120.500 -0.977 0.000 2.589 112 R HA 0.533 4.874 4.340 0.000 0.000 0.293 112 R C -1.236 174.486 176.300 -0.963 0.000 0.963 112 R CA -0.717 54.832 56.100 -0.917 0.000 0.905 112 R CB 1.449 31.197 30.300 -0.920 0.000 1.144 112 R HN 0.603 nan 8.270 nan 0.000 0.459 113 Y N 0.475 120.660 120.300 -0.191 0.000 2.446 113 Y HA 0.231 4.781 4.550 0.001 0.000 0.345 113 Y C 0.279 176.154 175.900 -0.041 0.000 0.984 113 Y CA -1.185 56.857 58.100 -0.096 0.000 1.058 113 Y CB 1.784 40.206 38.460 -0.063 0.000 1.220 113 Y HN 0.705 nan 8.280 nan 0.000 0.455 114 N N 0.156 118.942 118.700 0.142 0.000 2.714 114 N HA -0.157 4.583 4.740 0.000 0.000 0.252 114 N C -1.077 174.493 175.510 0.101 0.000 1.014 114 N CA 0.599 53.714 53.050 0.107 0.000 0.735 114 N CB -0.548 37.994 38.487 0.092 0.000 0.924 114 N HN 0.682 nan 8.380 nan 0.000 0.540 115 A N -0.259 122.637 122.820 0.127 0.000 2.380 115 A HA 0.795 5.115 4.320 0.000 0.000 0.315 115 A C -2.613 175.135 177.584 0.274 0.000 1.101 115 A CA -1.660 50.483 52.037 0.177 0.000 0.771 115 A CB 1.465 20.528 19.000 0.104 0.000 1.287 115 A HN -0.049 nan 8.150 nan 0.000 0.436 116 P HA 0.325 nan 4.420 nan 0.000 0.276 116 P C -0.204 177.125 177.300 0.048 0.000 1.230 116 P CA 0.154 63.320 63.100 0.110 0.000 0.776 116 P CB 1.226 32.975 31.700 0.081 0.000 0.888 117 S N 1.721 117.292 115.700 -0.215 0.000 2.776 117 S HA 0.404 4.875 4.470 0.000 0.000 0.292 117 S C 1.096 175.226 174.600 -0.784 0.000 1.187 117 S CA -0.813 56.979 58.200 -0.681 0.000 0.834 117 S CB 0.246 62.922 63.200 -0.873 0.000 1.199 117 S HN 0.393 nan 8.310 nan 0.000 0.514 118 I N -2.029 117.764 120.570 -1.295 0.000 2.916 118 I HA 0.124 4.295 4.170 0.000 0.000 0.267 118 I C 0.396 176.188 176.117 -0.542 0.000 1.263 118 I CA 1.267 62.025 61.300 -0.903 0.000 1.471 118 I CB -0.463 36.863 38.000 -1.123 0.000 1.089 118 I HN 0.360 nan 8.210 nan 0.000 0.468 119 D N 1.207 121.314 120.400 -0.488 0.000 2.398 119 D HA 0.387 5.027 4.640 0.000 0.000 0.210 119 D C 0.851 177.042 176.300 -0.182 0.000 1.094 119 D CA 0.828 54.658 54.000 -0.285 0.000 0.839 119 D CB 1.223 41.877 40.800 -0.244 0.000 0.963 119 D HN 0.591 nan 8.370 nan 0.000 0.506 120 G N 0.695 109.384 108.800 -0.184 0.000 2.356 120 G HA2 -0.008 3.952 3.960 0.000 0.000 0.300 120 G HA3 -0.008 3.952 3.960 0.000 0.000 0.300 120 G C -0.590 174.274 174.900 -0.061 0.000 1.331 120 G CA -0.074 44.969 45.100 -0.095 0.000 0.905 120 G HN -0.020 nan 8.290 nan 0.000 0.587 121 D N -1.225 119.169 120.400 -0.010 0.000 2.367 121 D HA 0.058 4.698 4.640 0.000 0.000 0.207 121 D C 0.695 177.030 176.300 0.060 0.000 1.034 121 D CA 0.245 54.262 54.000 0.027 0.000 0.861 121 D CB 0.391 41.215 40.800 0.039 0.000 0.943 121 D HN 0.251 nan 8.370 nan 0.000 0.515 122 R N 1.407 121.940 120.500 0.055 0.000 2.782 122 R HA 0.199 4.540 4.340 0.000 0.000 0.293 122 R C -0.175 176.177 176.300 0.086 0.000 1.333 122 R CA -0.081 56.063 56.100 0.073 0.000 1.479 122 R CB 0.881 31.214 30.300 0.055 0.000 1.306 122 R HN 0.229 nan 8.270 nan 0.000 0.654 123 T N -2.342 112.289 114.554 0.128 0.000 2.948 123 T HA 0.512 4.862 4.350 0.000 0.000 0.285 123 T C 0.319 175.141 174.700 0.204 0.000 1.019 123 T CA -0.457 61.736 62.100 0.155 0.000 1.013 123 T CB 2.276 71.229 68.868 0.141 0.000 1.117 123 T HN -0.069 nan 8.240 nan 0.000 0.533 124 T N 2.385 117.042 114.554 0.171 0.000 2.797 124 T HA 0.706 5.056 4.350 0.000 0.000 0.279 124 T C -0.974 173.808 174.700 0.138 0.000 0.991 124 T CA -0.511 61.618 62.100 0.049 0.000 0.979 124 T CB 0.095 69.005 68.868 0.070 0.000 0.943 124 T HN 0.697 nan 8.240 nan 0.000 0.444 125 F N -0.912 118.953 119.950 -0.141 0.000 2.741 125 F HA 0.712 5.240 4.527 0.000 0.000 0.311 125 F C -0.860 174.815 175.800 -0.209 0.000 1.149 125 F CA -1.176 56.742 58.000 -0.137 0.000 0.930 125 F CB 0.847 39.820 39.000 -0.044 0.000 1.312 125 F HN 0.304 nan 8.300 nan 0.000 0.450 126 T N 1.357 115.856 114.554 -0.091 0.000 2.824 126 T HA 0.399 4.749 4.350 0.000 0.000 0.280 126 T C -0.839 173.731 174.700 -0.217 0.000 0.995 126 T CA -0.681 61.304 62.100 -0.191 0.000 1.009 126 T CB 1.531 70.336 68.868 -0.104 0.000 0.955 126 T HN 0.591 nan 8.240 nan 0.000 0.452 127 Q N 1.840 121.552 119.800 -0.146 0.000 2.256 127 Q HA 0.327 4.667 4.340 0.000 0.000 0.254 127 Q C -1.136 174.814 176.000 -0.085 0.000 0.916 127 Q CA -0.641 55.041 55.803 -0.201 0.000 0.932 127 Q CB 0.904 29.620 28.738 -0.036 0.000 1.207 127 Q HN 0.531 nan 8.270 nan 0.000 0.426 128 Y N 1.364 121.385 120.300 -0.465 0.000 2.335 128 Y HA 0.286 4.836 4.550 0.000 0.000 0.339 128 Y C -0.782 174.746 175.900 -0.620 0.000 0.987 128 Y CA -1.621 56.073 58.100 -0.677 0.000 1.140 128 Y CB 0.526 38.255 38.460 -1.219 0.000 1.173 128 Y HN 0.550 nan 8.280 nan 0.000 0.486 129 W N 1.182 122.393 121.300 -0.149 0.000 2.587 129 W HA 0.631 5.291 4.660 0.000 0.000 0.324 129 W C -0.313 176.338 176.519 0.219 0.000 1.040 129 W CA -0.552 56.853 57.345 0.099 0.000 1.222 129 W CB 1.914 31.453 29.460 0.132 0.000 1.381 129 W HN 0.226 nan 8.180 nan 0.000 0.483 130 S N 2.051 118.144 115.700 0.654 0.000 2.498 130 S HA 0.662 5.132 4.470 0.000 0.000 0.317 130 S C -0.961 173.985 174.600 0.577 0.000 1.090 130 S CA -0.661 57.893 58.200 0.590 0.000 1.089 130 S CB 0.929 64.417 63.200 0.480 0.000 0.997 130 S HN 0.203 nan 8.310 nan 0.000 0.470 131 V N 4.355 124.595 119.914 0.544 0.000 2.443 131 V HA 0.443 4.563 4.120 0.000 0.000 0.293 131 V C 0.333 176.640 176.094 0.354 0.000 1.021 131 V CA -0.967 61.584 62.300 0.417 0.000 0.848 131 V CB 1.453 33.385 31.823 0.181 0.000 0.998 131 V HN 0.768 nan 8.190 nan 0.000 0.424 132 R N 2.397 123.081 120.500 0.307 0.000 2.585 132 R HA 0.048 4.388 4.340 0.000 0.000 0.275 132 R C 1.264 177.658 176.300 0.156 0.000 1.018 132 R CA 0.299 56.355 56.100 -0.073 0.000 1.072 132 R CB 0.512 30.756 30.300 -0.093 0.000 0.953 132 R HN 0.753 nan 8.270 nan 0.000 0.419 133 Q N 0.671 120.507 119.800 0.059 0.000 2.224 133 Q HA -0.079 4.261 4.340 0.000 0.000 0.203 133 Q C 0.163 176.307 176.000 0.239 0.000 0.970 133 Q CA 1.267 57.146 55.803 0.128 0.000 0.865 133 Q CB 0.237 29.015 28.738 0.066 0.000 0.922 133 Q HN 0.649 nan 8.270 nan 0.000 0.445 134 S N -0.720 115.110 115.700 0.217 0.000 2.595 134 S HA 0.432 4.902 4.470 0.000 0.000 0.281 134 S C -0.993 173.635 174.600 0.046 0.000 1.117 134 S CA -1.198 57.117 58.200 0.192 0.000 0.873 134 S CB 1.987 65.231 63.200 0.074 0.000 1.108 134 S HN -0.037 nan 8.310 nan 0.000 0.477 135 K N 1.150 121.383 120.400 -0.280 0.000 2.484 135 K HA 0.082 4.402 4.320 0.000 0.000 0.280 135 K C 0.312 176.833 176.600 -0.131 0.000 1.013 135 K CA 0.024 56.046 56.287 -0.441 0.000 1.029 135 K CB 0.375 32.523 32.500 -0.587 0.000 0.902 135 K HN 0.485 nan 8.250 nan 0.000 0.481 136 R N 3.871 124.344 120.500 -0.045 0.000 2.442 136 R HA 0.088 4.428 4.340 0.000 0.000 0.291 136 R C -2.195 174.122 176.300 0.029 0.000 1.069 136 R CA -1.431 54.682 56.100 0.022 0.000 1.022 136 R CB 0.338 30.696 30.300 0.096 0.000 0.976 136 R HN 0.319 nan 8.270 nan 0.000 0.443 137 P HA 0.002 nan 4.420 nan 0.000 0.266 137 P C -0.935 176.405 177.300 0.067 0.000 1.195 137 P CA 0.113 63.241 63.100 0.047 0.000 0.768 137 P CB 0.888 32.608 31.700 0.035 0.000 0.838 138 T N -1.556 113.056 114.554 0.098 0.000 2.932 138 T HA 0.641 4.992 4.350 0.000 0.000 0.289 138 T C 0.781 175.545 174.700 0.106 0.000 1.039 138 T CA -0.057 62.116 62.100 0.123 0.000 1.024 138 T CB 1.815 70.806 68.868 0.206 0.000 1.090 138 T HN 0.671 nan 8.240 nan 0.000 0.496 139 G N 0.626 109.487 108.800 0.102 0.000 2.253 139 G HA2 -0.114 3.846 3.960 0.000 0.000 0.209 139 G HA3 -0.114 3.846 3.960 0.000 0.000 0.209 139 G C 0.140 175.081 174.900 0.069 0.000 0.997 139 G CA 0.065 45.220 45.100 0.092 0.000 0.640 139 G HN 1.018 nan 8.290 nan 0.000 0.496 140 S N 0.443 116.168 115.700 0.042 0.000 2.664 140 S HA 0.651 5.122 4.470 0.000 0.000 0.304 140 S C -0.163 174.440 174.600 0.005 0.000 1.099 140 S CA -0.737 57.485 58.200 0.036 0.000 1.003 140 S CB 1.173 64.388 63.200 0.026 0.000 1.092 140 S HN 0.337 nan 8.310 nan 0.000 0.525 141 N N 1.853 120.587 118.700 0.057 0.000 2.447 141 N HA 0.409 5.149 4.740 0.000 0.000 0.263 141 N C -0.490 174.959 175.510 -0.102 0.000 1.226 141 N CA 0.171 53.263 53.050 0.070 0.000 0.906 141 N CB 0.408 39.039 38.487 0.240 0.000 1.060 141 N HN 0.695 nan 8.380 nan 0.000 0.468 142 A N 1.272 123.885 122.820 -0.344 0.000 2.401 142 A HA 0.672 4.992 4.320 0.000 0.000 0.310 142 A C -0.141 177.247 177.584 -0.326 0.000 1.075 142 A CA -0.677 51.116 52.037 -0.406 0.000 0.746 142 A CB 1.600 20.144 19.000 -0.760 0.000 1.277 142 A HN 0.454 nan 8.150 nan 0.000 0.425 143 T N 1.266 115.759 114.554 -0.103 0.000 2.856 143 T HA 0.654 5.004 4.350 0.000 0.000 0.283 143 T C -0.968 173.802 174.700 0.117 0.000 1.008 143 T CA -0.332 61.760 62.100 -0.014 0.000 0.997 143 T CB 0.185 69.050 68.868 -0.004 0.000 0.992 143 T HN 0.426 nan 8.240 nan 0.000 0.454 144 I N 4.300 124.956 120.570 0.143 0.000 2.390 144 I HA 0.235 4.405 4.170 0.000 0.000 0.283 144 I C 0.260 176.451 176.117 0.122 0.000 1.016 144 I CA -0.651 60.752 61.300 0.171 0.000 1.151 144 I CB 1.816 39.920 38.000 0.173 0.000 1.293 144 I HN 0.565 nan 8.210 nan 0.000 0.458 145 T N 6.497 121.114 114.554 0.104 0.000 3.185 145 T HA 0.044 4.395 4.350 0.000 0.000 0.287 145 T C 0.908 175.649 174.700 0.069 0.000 1.051 145 T CA -0.147 61.981 62.100 0.047 0.000 1.051 145 T CB -0.198 68.663 68.868 -0.011 0.000 1.034 145 T HN 0.404 nan 8.240 nan 0.000 0.685 146 F N 3.291 123.187 119.950 -0.091 0.000 2.269 146 F HA -0.134 4.393 4.527 0.000 0.000 0.301 146 F C 2.377 178.027 175.800 -0.249 0.000 1.082 146 F CA 1.260 59.169 58.000 -0.152 0.000 1.360 146 F CB -0.440 38.434 39.000 -0.209 0.000 1.041 146 F HN 0.542 nan 8.300 nan 0.000 0.512 147 S N -0.080 115.429 115.700 -0.319 0.000 2.419 147 S HA -0.212 4.258 4.470 0.000 0.000 0.233 147 S C 1.830 176.171 174.600 -0.432 0.000 1.016 147 S CA 1.276 59.227 58.200 -0.415 0.000 0.974 147 S CB -0.729 62.349 63.200 -0.203 0.000 0.786 147 S HN 0.420 nan 8.310 nan 0.000 0.492 148 N N 1.640 120.109 118.700 -0.386 0.000 2.142 148 N HA -0.055 4.685 4.740 0.000 0.000 0.186 148 N C 1.662 176.779 175.510 -0.655 0.000 1.023 148 N CA 1.523 54.306 53.050 -0.445 0.000 0.852 148 N CB -0.634 37.598 38.487 -0.425 0.000 0.998 148 N HN 0.616 nan 8.380 nan 0.000 0.424 149 H N 0.001 118.629 119.070 -0.736 0.000 2.363 149 H HA 0.051 4.607 4.556 0.000 0.000 0.301 149 H C 2.097 176.495 175.328 -1.549 0.000 1.074 149 H CA 0.916 56.245 56.048 -1.198 0.000 1.354 149 H CB -0.248 28.738 29.762 -1.293 0.000 1.397 149 H HN -0.020 nan 8.280 nan 0.000 0.516 150 V N 1.971 121.133 119.914 -1.254 0.000 2.332 150 V HA -0.276 3.845 4.120 0.000 0.000 0.248 150 V C 2.463 178.294 176.094 -0.438 0.000 1.055 150 V CA 1.925 63.724 62.300 -0.835 0.000 1.038 150 V CB -0.543 30.808 31.823 -0.786 0.000 0.651 150 V HN 0.538 nan 8.190 nan 0.000 0.450 151 N N 0.324 118.772 118.700 -0.421 0.000 2.084 151 N HA -0.172 4.569 4.740 0.000 0.000 0.190 151 N C 1.898 177.302 175.510 -0.176 0.000 1.030 151 N CA 1.736 54.636 53.050 -0.250 0.000 0.849 151 N CB -0.023 38.324 38.487 -0.233 0.000 1.012 151 N HN 0.455 nan 8.380 nan 0.000 0.423 152 A N 0.759 123.446 122.820 -0.221 0.000 1.898 152 A HA -0.123 4.198 4.320 0.000 0.000 0.216 152 A C 1.924 179.614 177.584 0.176 0.000 1.181 152 A CA 0.990 53.000 52.037 -0.045 0.000 0.620 152 A CB -0.991 17.948 19.000 -0.101 0.000 0.819 152 A HN 0.476 nan 8.150 nan 0.000 0.442 153 W N 0.235 121.476 121.300 -0.098 0.000 2.335 153 W HA -0.133 4.528 4.660 0.001 0.000 0.311 153 W C 2.282 178.709 176.519 -0.153 0.000 1.213 153 W CA 1.277 58.519 57.345 -0.173 0.000 1.274 153 W CB -1.054 28.245 29.460 -0.269 0.000 1.148 153 W HN 0.402 nan 8.180 nan 0.000 0.498 154 K N 0.220 120.672 120.400 0.088 0.000 2.103 154 K HA -0.157 4.164 4.320 0.000 0.000 0.207 154 K C 2.073 178.661 176.600 -0.020 0.000 1.048 154 K CA 1.917 58.210 56.287 0.009 0.000 0.930 154 K CB -0.234 32.252 32.500 -0.024 0.000 0.716 154 K HN -0.102 nan 8.250 nan 0.000 0.444 155 S N -0.241 115.439 115.700 -0.033 0.000 2.447 155 S HA -0.102 4.369 4.470 0.000 0.000 0.233 155 S C 0.831 175.297 174.600 -0.223 0.000 1.006 155 S CA 1.023 59.146 58.200 -0.128 0.000 0.957 155 S CB -0.235 62.864 63.200 -0.170 0.000 0.773 155 S HN 0.446 nan 8.310 nan 0.000 0.507 156 H N 0.005 119.031 119.070 -0.073 0.000 2.519 156 H HA 0.372 4.928 4.556 0.000 0.000 0.289 156 H C 1.420 176.679 175.328 -0.114 0.000 1.040 156 H CA 0.240 56.229 56.048 -0.098 0.000 1.165 156 H CB -0.074 29.615 29.762 -0.121 0.000 1.462 156 H HN 0.382 nan 8.280 nan 0.000 0.555 157 G N 0.790 109.576 108.800 -0.023 0.000 2.143 157 G HA2 -0.328 3.632 3.960 0.000 0.000 0.248 157 G HA3 -0.328 3.632 3.960 0.000 0.000 0.248 157 G C 0.156 175.009 174.900 -0.077 0.000 0.991 157 G CA 0.063 45.138 45.100 -0.041 0.000 0.689 157 G HN 0.318 nan 8.290 nan 0.000 0.522 158 M N 1.703 121.210 119.600 -0.155 0.000 2.152 158 M HA 0.317 4.797 4.480 0.000 0.000 0.354 158 M C -0.234 175.989 176.300 -0.129 0.000 1.173 158 M CA -0.438 54.620 55.300 -0.403 0.000 1.110 158 M CB 0.650 32.625 32.600 -1.041 0.000 1.366 158 M HN 0.055 nan 8.290 nan 0.000 0.415 159 N N 3.735 122.487 118.700 0.086 0.000 2.455 159 N HA 0.466 5.207 4.740 0.000 0.000 0.280 159 N C -0.742 174.912 175.510 0.241 0.000 1.055 159 N CA -0.289 52.844 53.050 0.137 0.000 0.961 159 N CB 1.731 40.258 38.487 0.067 0.000 1.121 159 N HN 0.518 nan 8.380 nan 0.000 0.476 160 L N 0.608 121.928 121.223 0.161 0.000 2.439 160 L HA 0.370 4.710 4.340 0.000 0.000 0.261 160 L C 1.606 178.384 176.870 -0.155 0.000 1.153 160 L CA -0.635 54.196 54.840 -0.015 0.000 0.808 160 L CB 0.515 42.518 42.059 -0.094 0.000 1.126 160 L HN 0.474 nan 8.230 nan 0.000 0.460 161 G N -0.337 108.275 108.800 -0.313 0.000 2.594 161 G HA2 0.176 4.136 3.960 0.000 0.000 0.243 161 G HA3 0.176 4.136 3.960 0.000 0.000 0.243 161 G C 0.855 175.540 174.900 -0.358 0.000 1.229 161 G CA 0.153 45.072 45.100 -0.302 0.000 0.843 161 G HN 0.778 nan 8.290 nan 0.000 0.578 162 S N -0.310 115.280 115.700 -0.183 0.000 2.470 162 S HA -0.006 4.464 4.470 0.000 0.000 0.225 162 S C 0.903 175.488 174.600 -0.025 0.000 1.006 162 S CA 0.106 58.276 58.200 -0.051 0.000 0.934 162 S CB -0.050 63.156 63.200 0.009 0.000 0.778 162 S HN 0.610 nan 8.310 nan 0.000 0.517 163 N N 0.277 118.893 118.700 -0.140 0.000 2.425 163 N HA 0.184 4.925 4.740 0.000 0.000 0.268 163 N C -2.027 173.389 175.510 -0.157 0.000 0.991 163 N CA -0.456 52.561 53.050 -0.055 0.000 0.931 163 N CB 0.852 39.305 38.487 -0.057 0.000 1.130 163 N HN 0.306 nan 8.380 nan 0.000 0.493 164 W N 3.097 124.379 121.300 -0.029 0.000 2.335 164 W HA 0.558 5.218 4.660 0.001 0.000 0.307 164 W C 0.546 177.023 176.519 -0.070 0.000 1.117 164 W CA -0.350 56.975 57.345 -0.033 0.000 1.228 164 W CB 1.148 30.603 29.460 -0.010 0.000 1.240 164 W HN 0.496 nan 8.180 nan 0.000 0.468 165 A N 3.542 126.383 122.820 0.034 0.000 2.829 165 A HA 0.596 4.917 4.320 0.000 0.000 0.248 165 A C -0.674 176.860 177.584 -0.083 0.000 1.654 165 A CA -0.472 51.505 52.037 -0.099 0.000 0.860 165 A CB -0.464 18.351 19.000 -0.309 0.000 1.696 165 A HN 0.624 nan 8.150 nan 0.000 0.576 166 Y N -1.239 118.969 120.300 -0.153 0.000 2.511 166 Y HA 0.465 5.015 4.550 0.000 0.000 0.347 166 Y C 0.127 175.971 175.900 -0.094 0.000 1.257 166 Y CA -0.052 57.910 58.100 -0.230 0.000 1.469 166 Y CB 0.328 38.470 38.460 -0.531 0.000 1.353 166 Y HN 0.676 nan 8.280 nan 0.000 0.617 167 Q N 2.687 122.639 119.800 0.253 0.000 2.309 167 Q HA 0.606 4.946 4.340 0.000 0.000 0.254 167 Q C -2.125 174.077 176.000 0.336 0.000 0.938 167 Q CA -0.828 55.091 55.803 0.193 0.000 0.789 167 Q CB 1.905 30.759 28.738 0.193 0.000 1.313 167 Q HN 0.946 nan 8.270 nan 0.000 0.438 168 V N 0.917 120.963 119.914 0.219 0.000 3.040 168 V HA 0.710 4.830 4.120 0.000 0.000 0.312 168 V C -0.872 175.300 176.094 0.130 0.000 1.115 168 V CA -1.189 61.230 62.300 0.197 0.000 0.998 168 V CB 2.014 33.913 31.823 0.126 0.000 1.042 168 V HN 0.891 nan 8.190 nan 0.000 0.433 169 M N 3.757 123.431 119.600 0.123 0.000 2.094 169 M HA 0.803 5.283 4.480 0.000 0.000 0.348 169 M C -0.107 176.261 176.300 0.115 0.000 1.267 169 M CA -0.151 55.191 55.300 0.070 0.000 1.125 169 M CB -0.208 32.424 32.600 0.054 0.000 1.527 169 M HN 1.253 nan 8.290 nan 0.000 0.447 170 A N 3.215 126.080 122.820 0.076 0.000 2.330 170 A HA 0.867 5.187 4.320 0.000 0.000 0.329 170 A C -0.538 177.136 177.584 0.150 0.000 1.135 170 A CA -0.683 51.409 52.037 0.090 0.000 0.817 170 A CB 1.002 20.003 19.000 0.002 0.000 1.269 170 A HN 0.656 nan 8.150 nan 0.000 0.469 171 T N 1.575 116.263 114.554 0.222 0.000 2.756 171 T HA 0.450 4.801 4.350 0.000 0.000 0.290 171 T C -0.356 174.324 174.700 -0.034 0.000 0.985 171 T CA -0.147 62.092 62.100 0.232 0.000 0.955 171 T CB 0.658 69.795 68.868 0.448 0.000 0.930 171 T HN 0.678 nan 8.240 nan 0.000 0.451 172 E N 2.194 122.308 120.200 -0.144 0.000 2.195 172 E HA 0.674 5.024 4.350 0.000 0.000 0.271 172 E C -0.399 175.697 176.600 -0.841 0.000 0.923 172 E CA -0.814 55.273 56.400 -0.521 0.000 0.790 172 E CB 1.253 30.837 29.700 -0.193 0.000 1.155 172 E HN 0.745 nan 8.360 nan 0.000 0.402 173 G N 2.015 109.893 108.800 -1.535 0.000 2.619 173 G HA2 0.488 4.448 3.960 0.000 0.000 0.296 173 G HA3 0.488 4.448 3.960 0.000 0.000 0.296 173 G C -2.174 172.453 174.900 -0.455 0.000 1.334 173 G CA -0.471 44.031 45.100 -0.997 0.000 0.934 173 G HN 0.412 nan 8.290 nan 0.000 0.476 174 Y N 0.008 120.160 120.300 -0.248 0.000 2.399 174 Y HA 0.365 4.915 4.550 0.000 0.000 0.327 174 Y C 0.333 176.248 175.900 0.025 0.000 1.111 174 Y CA -0.594 57.454 58.100 -0.086 0.000 1.047 174 Y CB 1.670 40.068 38.460 -0.103 0.000 1.259 174 Y HN 0.812 nan 8.280 nan 0.000 0.434 175 Q N 2.597 122.110 119.800 -0.478 0.000 2.451 175 Q HA -0.181 4.159 4.340 0.000 0.000 0.305 175 Q C -0.652 175.320 176.000 -0.048 0.000 1.345 175 Q CA 1.345 56.936 55.803 -0.354 0.000 0.854 175 Q CB -1.387 27.044 28.738 -0.511 0.000 1.162 175 Q HN 0.684 nan 8.270 nan 0.000 0.440 176 S N -2.564 113.222 115.700 0.143 0.000 2.671 176 S HA 0.836 5.306 4.470 0.000 0.000 0.277 176 S C -0.566 174.241 174.600 0.345 0.000 1.165 176 S CA -0.689 57.668 58.200 0.263 0.000 0.822 176 S CB 2.712 66.149 63.200 0.394 0.000 1.150 176 S HN 0.082 nan 8.310 nan 0.000 0.479 177 S N -1.065 114.667 115.700 0.052 0.000 2.599 177 S HA 1.026 5.496 4.470 0.000 0.000 0.294 177 S C -0.124 173.853 174.600 -1.038 0.000 1.094 177 S CA -0.249 57.693 58.200 -0.431 0.000 0.931 177 S CB 1.525 64.567 63.200 -0.263 0.000 1.093 177 S HN 1.620 nan 8.310 nan 0.000 0.488 178 G N -0.153 107.600 108.800 -1.744 0.000 2.338 178 G HA2 0.448 4.409 3.960 0.000 0.000 0.295 178 G HA3 0.448 4.409 3.960 0.000 0.000 0.295 178 G C -1.457 172.647 174.900 -1.326 0.000 1.461 178 G CA -0.547 43.558 45.100 -1.658 0.000 0.817 178 G HN 1.076 nan 8.290 nan 0.000 0.556 179 C N 0.525 119.409 119.300 -0.693 0.000 2.345 179 C HA 0.961 5.422 4.460 0.000 0.000 0.323 179 C C 0.391 175.402 174.990 0.035 0.000 1.276 179 C CA -0.718 58.159 59.018 -0.235 0.000 1.543 179 C CB 0.218 27.866 27.740 -0.152 0.000 2.211 179 C HN 1.537 nan 8.230 nan 0.000 0.493 180 S N 2.244 118.122 115.700 0.297 0.000 2.541 180 S HA 0.736 5.207 4.470 0.000 0.000 0.271 180 S C -1.698 173.073 174.600 0.285 0.000 1.133 180 S CA -0.339 58.118 58.200 0.428 0.000 0.876 180 S CB 1.906 65.568 63.200 0.769 0.000 1.105 180 S HN 0.945 nan 8.310 nan 0.000 0.470 181 N N 1.656 120.479 118.700 0.205 0.000 2.503 181 N HA 0.494 5.234 4.740 0.000 0.000 0.287 181 N C -2.056 173.450 175.510 -0.006 0.000 1.096 181 N CA -0.222 52.859 53.050 0.052 0.000 0.936 181 N CB 2.089 40.626 38.487 0.083 0.000 1.570 181 N HN 0.613 nan 8.380 nan 0.000 0.504 182 V N 1.903 121.671 119.914 -0.243 0.000 2.808 182 V HA 0.534 4.654 4.120 0.000 0.000 0.308 182 V C -0.238 175.827 176.094 -0.049 0.000 1.099 182 V CA -0.586 61.623 62.300 -0.152 0.000 0.920 182 V CB 2.039 33.705 31.823 -0.262 0.000 1.014 182 V HN 0.615 nan 8.190 nan 0.000 0.425 183 T N 3.570 118.250 114.554 0.209 0.000 2.797 183 T HA 0.712 5.062 4.350 0.000 0.000 0.279 183 T C -0.528 174.485 174.700 0.522 0.000 0.991 183 T CA -0.470 61.837 62.100 0.344 0.000 0.979 183 T CB 1.692 70.758 68.868 0.331 0.000 0.943 183 T HN 0.421 nan 8.240 nan 0.000 0.444 184 V N 3.977 124.192 119.914 0.502 0.000 2.604 184 V HA 0.831 4.951 4.120 0.000 0.000 0.305 184 V C -0.798 175.613 176.094 0.527 0.000 1.043 184 V CA -0.980 61.572 62.300 0.419 0.000 0.888 184 V CB 1.325 33.308 31.823 0.266 0.000 0.995 184 V HN 1.065 nan 8.190 nan 0.000 0.429 185 W N 0.000 121.464 121.300 0.273 0.000 2.388 185 W HA 0.000 4.661 4.660 0.001 0.000 0.303 185 W CA 0.000 57.525 57.345 0.300 0.000 1.226 185 W CB 0.000 29.580 29.460 0.201 0.000 1.126 185 W HN 0.000 nan 8.180 nan 0.000 0.535