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 2nx5_1_P DATA FIRST_RESID 1 DATA SEQUENCE DAGITQSPRH KVTETGTPVT LRcHQTENHR YMYWYRQDPG HGLRLIHYSY DATA SEQUENCE GVKDTDKGEV SDXGYSVSRS KTEDFLLTLE SATSSQTSVY FcATGTGDSN DATA SEQUENCE QXXXPQHFGD GTRLSILEDL NKVFPPEVAV FEPSEAEISH TQKATLVcLA DATA SEQUENCE TGFFPDHVEL SWWVNGKEVH SGVCTDPQPL KEQPALNDSR YALSSRLRVS DATA SEQUENCE ATFWQNPRNH FRcQVQFYGL SENDEWTQDR AKPVTQIVSA EAWGRAD 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 0.000 176.323 176.300 0.038 0.000 2.045 1 D CA 0.000 54.032 54.000 0.053 0.000 0.868 1 D CB 0.000 40.830 40.800 0.050 0.000 0.688 2 A N 0.561 123.405 122.820 0.040 0.000 3.019 2 A HA 0.550 4.890 4.320 0.034 0.000 0.262 2 A C 1.624 179.192 177.584 -0.026 0.000 1.509 2 A CA 0.819 52.862 52.037 0.010 0.000 1.159 2 A CB -0.437 18.582 19.000 0.030 0.000 1.042 2 A HN 0.719 nan 8.150 nan 0.000 0.641 3 G N -0.379 108.411 108.800 -0.015 0.000 2.320 3 G HA2 -0.264 3.717 3.960 0.034 0.000 0.242 3 G HA3 -0.264 3.717 3.960 0.034 0.000 0.242 3 G C 0.216 175.110 174.900 -0.011 0.000 1.033 3 G CA 0.263 45.342 45.100 -0.036 0.000 0.620 3 G HN 0.639 nan 8.290 nan 0.000 0.517 4 I N 2.915 123.491 120.570 0.011 0.000 2.396 4 I HA 0.476 4.667 4.170 0.034 0.000 0.289 4 I C 0.483 176.644 176.117 0.074 0.000 1.056 4 I CA 0.375 61.696 61.300 0.035 0.000 1.365 4 I CB 1.325 39.353 38.000 0.047 0.000 1.407 4 I HN 0.239 nan 8.210 nan 0.000 0.509 5 T N 2.802 117.420 114.554 0.105 0.000 2.841 5 T HA 0.478 4.848 4.350 0.034 0.000 0.285 5 T C -0.574 174.197 174.700 0.118 0.000 0.991 5 T CA -1.029 61.139 62.100 0.113 0.000 0.966 5 T CB 1.407 70.353 68.868 0.131 0.000 0.962 5 T HN 0.491 nan 8.240 nan 0.000 0.438 6 Q N 1.839 121.698 119.800 0.097 0.000 2.256 6 Q HA 0.669 5.029 4.340 0.034 0.000 0.257 6 Q C -0.628 175.424 176.000 0.086 0.000 0.936 6 Q CA -0.923 54.951 55.803 0.119 0.000 0.903 6 Q CB 2.010 30.818 28.738 0.117 0.000 1.263 6 Q HN 0.927 nan 8.270 nan 0.000 0.440 7 S N 1.304 117.062 115.700 0.097 0.000 2.619 7 S HA 0.623 5.113 4.470 0.034 0.000 0.280 7 S C -2.763 171.852 174.600 0.024 0.000 1.150 7 S CA -1.407 56.822 58.200 0.048 0.000 0.978 7 S CB 1.882 65.106 63.200 0.040 0.000 1.041 7 S HN 0.317 nan 8.310 nan 0.000 0.485 8 P HA 0.443 nan 4.420 nan 0.000 0.277 8 P C 0.123 177.398 177.300 -0.041 0.000 1.271 8 P CA -0.769 62.328 63.100 -0.005 0.000 0.795 8 P CB 0.949 32.647 31.700 -0.003 0.000 1.101 9 R N -0.758 119.701 120.500 -0.068 0.000 2.140 9 R HA 0.079 4.439 4.340 0.034 0.000 0.213 9 R C 0.202 176.166 176.300 -0.561 0.000 1.059 9 R CA 0.867 56.823 56.100 -0.239 0.000 1.000 9 R CB -0.300 29.900 30.300 -0.166 0.000 0.910 9 R HN 0.646 nan 8.270 nan 0.000 0.455 10 H N -0.529 118.432 119.070 -0.181 0.000 2.806 10 H HA 0.446 5.017 4.556 0.026 0.000 0.367 10 H C -0.803 174.493 175.328 -0.053 0.000 1.136 10 H CA -0.725 55.239 56.048 -0.139 0.000 1.178 10 H CB 1.981 31.500 29.762 -0.405 0.000 1.718 10 H HN -0.293 nan 8.280 nan 0.000 0.540 11 K N 1.880 122.337 120.400 0.094 0.000 2.525 11 K HA 0.463 4.804 4.320 0.034 0.000 0.254 11 K C -1.640 174.923 176.600 -0.061 0.000 0.934 11 K CA -0.739 55.545 56.287 -0.005 0.000 0.802 11 K CB 3.302 35.789 32.500 -0.021 0.000 1.295 11 K HN 0.374 nan 8.250 nan 0.000 0.433 12 V N 2.583 122.429 119.914 -0.112 0.000 2.443 12 V HA 0.552 4.692 4.120 0.034 0.000 0.293 12 V C -0.982 175.091 176.094 -0.036 0.000 1.021 12 V CA -0.073 62.170 62.300 -0.095 0.000 0.848 12 V CB 1.704 33.413 31.823 -0.189 0.000 0.998 12 V HN 0.854 nan 8.190 nan 0.000 0.424 13 T N 4.374 118.926 114.554 -0.003 0.000 2.896 13 T HA 0.445 4.815 4.350 0.034 0.000 0.297 13 T C -0.785 173.928 174.700 0.021 0.000 1.108 13 T CA -0.429 61.672 62.100 0.002 0.000 1.004 13 T CB 1.941 70.801 68.868 -0.014 0.000 1.159 13 T HN 0.857 nan 8.240 nan 0.000 0.499 14 E N 1.321 121.532 120.200 0.019 0.000 2.366 14 E HA 0.340 4.711 4.350 0.034 0.000 0.266 14 E C 0.026 176.635 176.600 0.015 0.000 1.051 14 E CA -0.502 55.914 56.400 0.026 0.000 0.884 14 E CB 0.760 30.476 29.700 0.028 0.000 1.006 14 E HN 0.783 nan 8.360 nan 0.000 0.417 15 T N 0.493 115.058 114.554 0.019 0.000 2.940 15 T HA 0.286 4.656 4.350 0.034 0.000 0.309 15 T C 0.979 175.677 174.700 -0.004 0.000 1.056 15 T CA 0.016 62.121 62.100 0.009 0.000 1.137 15 T CB 0.782 69.660 68.868 0.015 0.000 0.976 15 T HN 0.766 nan 8.240 nan 0.000 0.547 16 G N 1.836 110.626 108.800 -0.017 0.000 2.225 16 G HA2 -0.164 3.816 3.960 0.034 0.000 0.264 16 G HA3 -0.164 3.816 3.960 0.034 0.000 0.264 16 G C 0.042 174.926 174.900 -0.027 0.000 1.060 16 G CA 0.014 45.100 45.100 -0.024 0.000 0.833 16 G HN 1.103 nan 8.290 nan 0.000 0.498 17 T N 1.049 115.583 114.554 -0.033 0.000 2.861 17 T HA 0.579 4.949 4.350 0.034 0.000 0.287 17 T C -2.688 171.979 174.700 -0.054 0.000 1.003 17 T CA -1.106 60.972 62.100 -0.035 0.000 0.977 17 T CB 2.725 71.578 68.868 -0.024 0.000 0.996 17 T HN 0.016 nan 8.240 nan 0.000 0.448 18 P HA 0.283 nan 4.420 nan 0.000 0.267 18 P C -1.095 176.156 177.300 -0.080 0.000 1.209 18 P CA -0.247 62.810 63.100 -0.071 0.000 0.763 18 P CB 0.385 32.050 31.700 -0.059 0.000 0.816 19 V N 3.370 123.219 119.914 -0.109 0.000 2.735 19 V HA 0.580 4.720 4.120 0.034 0.000 0.310 19 V C -0.030 175.967 176.094 -0.161 0.000 1.061 19 V CA -0.442 61.780 62.300 -0.129 0.000 0.913 19 V CB 2.280 34.012 31.823 -0.152 0.000 1.005 19 V HN 0.388 nan 8.190 nan 0.000 0.428 20 T N 5.328 119.789 114.554 -0.155 0.000 2.906 20 T HA 0.597 4.967 4.350 0.034 0.000 0.302 20 T C -0.542 174.051 174.700 -0.179 0.000 1.002 20 T CA -0.324 61.675 62.100 -0.170 0.000 0.988 20 T CB 0.757 69.557 68.868 -0.112 0.000 0.972 20 T HN 0.432 nan 8.240 nan 0.000 0.447 21 L N 3.005 124.060 121.223 -0.281 0.000 2.307 21 L HA 0.661 5.021 4.340 0.034 0.000 0.282 21 L C 0.494 177.323 176.870 -0.068 0.000 1.051 21 L CA -0.955 53.739 54.840 -0.243 0.000 0.804 21 L CB 1.240 42.986 42.059 -0.521 0.000 1.197 21 L HN 0.390 nan 8.230 nan 0.000 0.431 22 R N 2.265 122.836 120.500 0.118 0.000 2.480 22 R HA 0.510 4.871 4.340 0.034 0.000 0.306 22 R C -1.607 174.888 176.300 0.325 0.000 0.958 22 R CA -0.449 55.774 56.100 0.206 0.000 0.861 22 R CB 1.782 32.147 30.300 0.108 0.000 1.171 22 R HN 0.752 nan 8.270 nan 0.000 0.445 23 c N 5.413 124.227 118.600 0.357 0.000 2.301 23 c HA 0.476 5.066 4.570 0.034 0.000 0.323 23 c C -0.886 173.331 174.090 0.212 0.000 1.265 23 c CA -0.368 56.094 56.329 0.221 0.000 1.503 23 c CB 0.317 42.842 42.510 0.024 0.000 2.195 23 c HN 0.890 nan 8.230 nan 0.000 0.477 24 H N 5.554 124.665 119.070 0.070 0.000 2.505 24 H HA 0.456 5.031 4.556 0.033 0.000 0.338 24 H C -0.795 174.543 175.328 0.016 0.000 1.057 24 H CA -0.052 56.024 56.048 0.047 0.000 1.202 24 H CB 1.708 31.495 29.762 0.042 0.000 1.466 24 H HN 0.887 nan 8.280 nan 0.000 0.499 25 Q N 1.946 121.469 119.800 -0.462 0.000 2.297 25 Q HA 0.350 4.710 4.340 0.034 0.000 0.268 25 Q C 0.057 175.763 176.000 -0.490 0.000 1.045 25 Q CA -0.938 54.647 55.803 -0.363 0.000 0.861 25 Q CB 1.918 30.509 28.738 -0.244 0.000 1.344 25 Q HN 0.575 nan 8.270 nan 0.000 0.452 26 T N -2.914 111.470 114.554 -0.284 0.000 3.085 26 T HA 0.220 4.591 4.350 0.034 0.000 0.264 26 T C 0.349 174.938 174.700 -0.186 0.000 1.019 26 T CA -0.258 61.725 62.100 -0.194 0.000 0.910 26 T CB 0.241 69.061 68.868 -0.080 0.000 1.059 26 T HN 0.561 nan 8.240 nan 0.000 0.542 27 E N 1.390 121.424 120.200 -0.276 0.000 2.498 27 E HA 0.210 4.580 4.350 0.034 0.000 0.203 27 E C -0.080 176.364 176.600 -0.261 0.000 1.013 27 E CA -0.156 56.062 56.400 -0.304 0.000 0.927 27 E CB -0.000 29.413 29.700 -0.477 0.000 1.012 27 E HN 0.473 nan 8.360 nan 0.000 0.482 28 N N 1.475 120.042 118.700 -0.222 0.000 2.727 28 N HA -0.181 4.579 4.740 0.034 0.000 0.251 28 N C -0.897 174.614 175.510 0.002 0.000 1.040 28 N CA 0.582 53.570 53.050 -0.104 0.000 0.712 28 N CB -1.976 36.477 38.487 -0.055 0.000 0.912 28 N HN 0.405 nan 8.380 nan 0.000 0.545 29 H N -0.063 118.996 119.070 -0.018 0.000 2.652 29 H HA 0.192 4.767 4.556 0.033 0.000 0.349 29 H C 1.399 176.734 175.328 0.011 0.000 1.099 29 H CA -0.682 55.382 56.048 0.027 0.000 1.417 29 H CB 1.065 30.867 29.762 0.066 0.000 1.457 29 H HN 0.140 nan 8.280 nan 0.000 0.568 30 R N 2.294 122.908 120.500 0.189 0.000 2.115 30 R HA -0.062 4.298 4.340 0.034 0.000 0.226 30 R C -0.229 176.051 176.300 -0.033 0.000 1.100 30 R CA 0.920 57.066 56.100 0.076 0.000 0.980 30 R CB 0.180 30.556 30.300 0.128 0.000 0.875 30 R HN 0.556 nan 8.270 nan 0.000 0.445 31 Y N 0.365 120.634 120.300 -0.051 0.000 2.326 31 Y HA 0.328 4.897 4.550 0.033 0.000 0.337 31 Y C 0.285 176.029 175.900 -0.260 0.000 1.023 31 Y CA -0.446 57.536 58.100 -0.197 0.000 1.143 31 Y CB 1.232 39.606 38.460 -0.143 0.000 1.183 31 Y HN -0.183 nan 8.280 nan 0.000 0.485 32 M N 3.804 123.151 119.600 -0.421 0.000 2.530 32 M HA 0.496 4.997 4.480 0.034 0.000 0.307 32 M C -1.691 174.352 176.300 -0.429 0.000 1.161 32 M CA -0.761 54.340 55.300 -0.332 0.000 0.903 32 M CB 2.504 34.911 32.600 -0.323 0.000 1.711 32 M HN 0.490 nan 8.290 nan 0.000 0.451 33 Y N -0.552 119.822 120.300 0.122 0.000 2.477 33 Y HA 0.451 5.021 4.550 0.034 0.000 0.347 33 Y C -1.432 174.552 175.900 0.140 0.000 0.981 33 Y CA -0.560 57.675 58.100 0.225 0.000 1.033 33 Y CB 1.733 40.245 38.460 0.086 0.000 1.245 33 Y HN 0.651 nan 8.280 nan 0.000 0.455 34 W N 3.192 124.710 121.300 0.363 0.000 2.362 34 W HA 0.549 5.226 4.660 0.029 0.000 0.316 34 W C -1.290 175.235 176.519 0.011 0.000 1.024 34 W CA -0.533 56.904 57.345 0.155 0.000 1.270 34 W CB 0.910 30.348 29.460 -0.038 0.000 1.273 34 W HN 0.449 nan 8.180 nan 0.000 0.424 35 Y N 2.505 123.122 120.300 0.530 0.000 2.567 35 Y HA 0.618 5.188 4.550 0.034 0.000 0.333 35 Y C 0.519 176.629 175.900 0.350 0.000 1.106 35 Y CA -1.161 57.165 58.100 0.377 0.000 1.157 35 Y CB 1.654 40.331 38.460 0.362 0.000 1.277 35 Y HN 0.333 nan 8.280 nan 0.000 0.490 36 R N 0.735 121.421 120.500 0.309 0.000 2.888 36 R HA 0.682 5.042 4.340 0.034 0.000 0.266 36 R C -1.696 174.674 176.300 0.117 0.000 1.020 36 R CA -1.172 54.925 56.100 -0.006 0.000 0.963 36 R CB 2.091 32.136 30.300 -0.426 0.000 1.197 36 R HN 0.683 nan 8.270 nan 0.000 0.481 37 Q N 1.161 121.000 119.800 0.065 0.000 2.285 37 Q HA 0.299 4.659 4.340 0.034 0.000 0.269 37 Q C -1.686 174.343 176.000 0.048 0.000 1.030 37 Q CA -0.683 55.187 55.803 0.112 0.000 0.788 37 Q CB 2.222 31.105 28.738 0.241 0.000 1.266 37 Q HN 0.665 nan 8.270 nan 0.000 0.438 38 D N 4.692 125.130 120.400 0.063 0.000 2.619 38 D HA 0.392 5.052 4.640 0.034 0.000 0.241 38 D C -2.508 173.874 176.300 0.136 0.000 1.087 38 D CA -1.426 52.625 54.000 0.084 0.000 0.851 38 D CB 2.158 42.996 40.800 0.064 0.000 1.474 38 D HN 0.350 nan 8.370 nan 0.000 0.478 39 P HA 0.065 nan 4.420 nan 0.000 0.267 39 P C 1.042 178.393 177.300 0.084 0.000 1.201 39 P CA 0.591 63.739 63.100 0.079 0.000 0.775 39 P CB 0.591 32.327 31.700 0.060 0.000 0.854 40 G N 0.691 109.476 108.800 -0.024 0.000 3.548 40 G HA2 -0.294 3.687 3.960 0.034 0.000 0.224 40 G HA3 -0.294 3.687 3.960 0.034 0.000 0.224 40 G C 0.506 175.259 174.900 -0.246 0.000 1.351 40 G CA 0.785 45.781 45.100 -0.174 0.000 0.905 40 G HN 0.686 nan 8.290 nan 0.000 0.561 41 H N 0.181 119.254 119.070 0.005 0.000 2.689 41 H HA 0.633 5.208 4.556 0.032 0.000 0.240 41 H C 1.214 176.537 175.328 -0.008 0.000 1.561 41 H CA 0.376 56.427 56.048 0.004 0.000 1.600 41 H CB 0.025 29.797 29.762 0.016 0.000 1.620 41 H HN 0.868 nan 8.280 nan 0.000 0.865 42 G N -1.247 107.641 108.800 0.147 0.000 2.976 42 G HA2 0.376 4.357 3.960 0.034 0.000 0.276 42 G HA3 0.376 4.357 3.960 0.034 0.000 0.276 42 G C -1.187 173.741 174.900 0.047 0.000 1.207 42 G CA -1.049 44.078 45.100 0.046 0.000 0.803 42 G HN 0.434 nan 8.290 nan 0.000 0.572 43 L N 1.366 122.578 121.223 -0.018 0.000 2.615 43 L HA 0.249 4.610 4.340 0.034 0.000 0.271 43 L C 0.537 177.500 176.870 0.156 0.000 1.183 43 L CA 0.382 55.232 54.840 0.018 0.000 0.933 43 L CB 0.100 42.027 42.059 -0.220 0.000 1.199 43 L HN 0.273 nan 8.230 nan 0.000 0.487 44 R N 3.286 123.942 120.500 0.261 0.000 2.562 44 R HA 0.453 4.813 4.340 0.034 0.000 0.298 44 R C -0.921 175.569 176.300 0.316 0.000 0.961 44 R CA -1.145 55.105 56.100 0.250 0.000 0.881 44 R CB 2.271 32.634 30.300 0.106 0.000 1.159 44 R HN 0.340 nan 8.270 nan 0.000 0.450 45 L N 4.477 125.815 121.223 0.192 0.000 2.319 45 L HA 0.147 4.507 4.340 0.034 0.000 0.280 45 L C 0.540 177.364 176.870 -0.077 0.000 1.099 45 L CA 0.254 55.025 54.840 -0.115 0.000 0.828 45 L CB 0.553 42.533 42.059 -0.130 0.000 1.150 45 L HN 0.660 nan 8.230 nan 0.000 0.442 46 I N 3.421 123.932 120.570 -0.099 0.000 2.594 46 I HA 0.166 4.356 4.170 0.034 0.000 0.237 46 I C 0.625 176.618 176.117 -0.207 0.000 1.071 46 I CA 0.579 61.794 61.300 -0.141 0.000 1.427 46 I CB -0.846 37.053 38.000 -0.168 0.000 1.218 46 I HN 0.541 nan 8.210 nan 0.000 0.444 47 H N -0.806 118.357 119.070 0.154 0.000 3.046 47 H HA 0.438 5.013 4.556 0.033 0.000 0.361 47 H C -1.547 174.068 175.328 0.477 0.000 1.235 47 H CA -0.538 55.670 56.048 0.267 0.000 1.146 47 H CB 2.583 32.474 29.762 0.214 0.000 1.859 47 H HN 0.112 nan 8.280 nan 0.000 0.548 48 Y N -0.938 119.595 120.300 0.387 0.000 2.615 48 Y HA 0.643 5.213 4.550 0.033 0.000 0.341 48 Y C -0.960 174.859 175.900 -0.135 0.000 1.089 48 Y CA -0.937 57.239 58.100 0.127 0.000 1.049 48 Y CB 1.888 40.318 38.460 -0.051 0.000 1.296 48 Y HN 0.439 nan 8.280 nan 0.000 0.470 49 S N 1.064 116.381 115.700 -0.637 0.000 2.521 49 S HA 0.455 4.945 4.470 0.034 0.000 0.295 49 S C -1.196 172.961 174.600 -0.737 0.000 1.098 49 S CA -0.642 57.065 58.200 -0.821 0.000 0.999 49 S CB 0.427 62.963 63.200 -1.107 0.000 1.034 49 S HN 0.850 nan 8.310 nan 0.000 0.483 50 Y N 2.033 121.896 120.300 -0.728 0.000 2.734 50 Y HA 0.719 5.289 4.550 0.033 0.000 0.278 50 Y C 0.573 176.144 175.900 -0.549 0.000 1.108 50 Y CA -0.279 57.230 58.100 -0.985 0.000 1.211 50 Y CB -0.062 37.878 38.460 -0.866 0.000 1.182 50 Y HN 0.933 nan 8.280 nan 0.000 0.547 51 G N -0.799 107.701 108.800 -0.501 0.000 2.359 51 G HA2 0.156 4.136 3.960 0.034 0.000 0.314 51 G HA3 0.156 4.136 3.960 0.034 0.000 0.314 51 G C -1.630 173.071 174.900 -0.330 0.000 1.364 51 G CA -0.791 44.119 45.100 -0.317 0.000 0.978 51 G HN 0.172 nan 8.290 nan 0.000 0.615 52 V N 2.333 122.121 119.914 -0.210 0.000 2.458 52 V HA 0.293 4.434 4.120 0.034 0.000 0.287 52 V C 1.220 177.201 176.094 -0.189 0.000 1.009 52 V CA 1.087 63.285 62.300 -0.169 0.000 1.091 52 V CB 0.749 32.511 31.823 -0.101 0.000 0.960 52 V HN 0.971 nan 8.190 nan 0.000 0.476 53 K N 1.786 122.072 120.400 -0.191 0.000 3.500 53 K HA -0.154 4.186 4.320 0.034 0.000 0.313 53 K C -0.078 176.363 176.600 -0.266 0.000 1.338 53 K CA 0.965 57.146 56.287 -0.177 0.000 0.963 53 K CB -0.955 31.475 32.500 -0.116 0.000 1.267 53 K HN 0.843 nan 8.250 nan 0.000 0.448 54 D N 1.976 122.110 120.400 -0.444 0.000 2.412 54 D HA 0.191 4.851 4.640 0.034 0.000 0.224 54 D C 0.355 176.131 176.300 -0.873 0.000 1.093 54 D CA 0.185 53.730 54.000 -0.759 0.000 0.850 54 D CB 1.258 41.332 40.800 -1.210 0.000 1.046 54 D HN 0.240 nan 8.370 nan 0.000 0.507 55 T N -0.608 113.624 114.554 -0.536 0.000 2.900 55 T HA 0.536 4.906 4.350 0.034 0.000 0.295 55 T C -0.783 173.787 174.700 -0.217 0.000 1.044 55 T CA -0.896 60.973 62.100 -0.384 0.000 0.995 55 T CB 3.150 71.925 68.868 -0.154 0.000 1.072 55 T HN 0.034 nan 8.240 nan 0.000 0.473 56 D N 0.505 120.752 120.400 -0.254 0.000 2.645 56 D HA 0.370 5.030 4.640 0.034 0.000 0.228 56 D C -0.485 175.860 176.300 0.074 0.000 1.148 56 D CA -0.605 53.350 54.000 -0.074 0.000 0.860 56 D CB 2.601 43.365 40.800 -0.061 0.000 1.548 56 D HN 0.598 nan 8.370 nan 0.000 0.460 57 K N 0.078 120.564 120.400 0.145 0.000 2.156 57 K HA 0.513 4.853 4.320 0.034 0.000 0.242 57 K C 0.592 177.202 176.600 0.016 0.000 1.033 57 K CA -0.487 55.797 56.287 -0.006 0.000 0.878 57 K CB 0.580 33.086 32.500 0.011 0.000 1.057 57 K HN 0.416 nan 8.250 nan 0.000 0.505 58 G N -0.151 108.567 108.800 -0.137 0.000 3.234 58 G HA2 0.046 4.026 3.960 0.034 0.000 0.159 58 G HA3 0.046 4.026 3.960 0.034 0.000 0.159 58 G C 0.262 175.155 174.900 -0.012 0.000 1.175 58 G CA -0.281 44.816 45.100 -0.005 0.000 0.900 58 G HN 0.732 nan 8.290 nan 0.000 0.621 59 E N -1.221 118.980 120.200 0.002 0.000 2.190 59 E HA 0.015 4.386 4.350 0.034 0.000 0.191 59 E C 0.866 177.476 176.600 0.016 0.000 0.978 59 E CA 1.156 57.568 56.400 0.021 0.000 0.839 59 E CB 0.174 29.897 29.700 0.039 0.000 0.787 59 E HN 0.404 nan 8.360 nan 0.000 0.473 60 V N 0.838 120.753 119.914 0.002 0.000 2.468 60 V HA 0.314 4.454 4.120 0.034 0.000 0.256 60 V C 0.648 176.781 176.094 0.065 0.000 0.998 60 V CA -0.107 62.219 62.300 0.042 0.000 1.114 60 V CB 0.294 32.147 31.823 0.050 0.000 1.378 60 V HN 0.223 nan 8.190 nan 0.000 0.573 61 S N -1.228 114.487 115.700 0.024 0.000 2.575 61 S HA 0.163 4.653 4.470 0.034 0.000 0.215 61 S C 0.390 175.162 174.600 0.286 0.000 0.966 61 S CA 0.035 58.245 58.200 0.018 0.000 0.911 61 S CB -0.179 62.833 63.200 -0.313 0.000 0.780 61 S HN 0.661 nan 8.310 nan 0.000 0.514 65 Y N 1.374 121.707 120.300 0.055 0.000 2.477 65 Y HA 0.703 5.272 4.550 0.032 0.000 0.347 65 Y C 0.314 176.222 175.900 0.012 0.000 0.981 65 Y CA -0.898 57.224 58.100 0.036 0.000 1.033 65 Y CB 2.455 40.991 38.460 0.126 0.000 1.245 65 Y HN 0.214 nan 8.280 nan 0.000 0.455 66 S N 1.109 116.813 115.700 0.007 0.000 2.599 66 S HA 0.950 5.440 4.470 0.034 0.000 0.287 66 S C -1.097 173.318 174.600 -0.309 0.000 1.105 66 S CA -0.759 57.317 58.200 -0.206 0.000 0.899 66 S CB 1.684 64.807 63.200 -0.127 0.000 1.100 66 S HN 0.876 nan 8.310 nan 0.000 0.482 67 V N -1.783 117.904 119.914 -0.377 0.000 3.078 67 V HA 0.970 5.110 4.120 0.034 0.000 0.311 67 V C -0.480 175.565 176.094 -0.083 0.000 1.138 67 V CA -0.633 61.505 62.300 -0.269 0.000 1.007 67 V CB 1.385 33.048 31.823 -0.267 0.000 1.045 67 V HN 1.105 nan 8.190 nan 0.000 0.432 68 S N 1.164 116.876 115.700 0.019 0.000 2.575 68 S HA 0.679 5.169 4.470 0.034 0.000 0.278 68 S C -0.649 174.088 174.600 0.229 0.000 1.139 68 S CA -0.683 57.566 58.200 0.081 0.000 0.954 68 S CB 1.687 64.894 63.200 0.011 0.000 1.054 68 S HN 1.055 nan 8.310 nan 0.000 0.483 69 R N 3.155 123.745 120.500 0.150 0.000 3.463 69 R HA 0.328 4.688 4.340 0.034 0.000 0.303 69 R C 1.429 177.736 176.300 0.012 0.000 1.370 69 R CA 0.330 56.486 56.100 0.094 0.000 1.524 69 R CB -0.554 29.679 30.300 -0.111 0.000 1.389 69 R HN 0.725 nan 8.270 nan 0.000 0.640 70 S N 0.812 116.535 115.700 0.039 0.000 2.380 70 S HA -0.255 4.235 4.470 0.034 0.000 0.229 70 S C 0.520 175.118 174.600 -0.002 0.000 1.043 70 S CA 1.348 59.555 58.200 0.012 0.000 1.038 70 S CB -0.458 62.757 63.200 0.025 0.000 0.872 70 S HN 0.627 nan 8.310 nan 0.000 0.456 71 K N -1.695 118.709 120.400 0.007 0.000 2.466 71 K HA 0.474 4.815 4.320 0.034 0.000 0.277 71 K C 0.217 176.804 176.600 -0.022 0.000 1.039 71 K CA -0.391 55.890 56.287 -0.009 0.000 0.904 71 K CB 0.237 32.742 32.500 0.008 0.000 1.506 71 K HN -0.167 nan 8.250 nan 0.000 0.441 72 T N 0.731 115.262 114.554 -0.038 0.000 2.788 72 T HA -0.124 4.246 4.350 0.034 0.000 0.268 72 T C 1.229 175.890 174.700 -0.066 0.000 1.044 72 T CA 1.991 64.055 62.100 -0.061 0.000 1.139 72 T CB -0.227 68.608 68.868 -0.054 0.000 0.867 72 T HN 0.572 nan 8.240 nan 0.000 0.454 73 E N 1.046 121.217 120.200 -0.048 0.000 2.152 73 E HA 0.034 4.404 4.350 0.034 0.000 0.192 73 E C -0.071 176.508 176.600 -0.035 0.000 0.983 73 E CA 0.726 57.056 56.400 -0.116 0.000 0.818 73 E CB 0.088 29.747 29.700 -0.070 0.000 0.758 73 E HN 0.583 nan 8.360 nan 0.000 0.467 74 D N -0.834 119.621 120.400 0.092 0.000 2.375 74 D HA 0.286 4.947 4.640 0.034 0.000 0.247 74 D C -1.314 175.135 176.300 0.249 0.000 1.061 74 D CA -0.547 53.564 54.000 0.186 0.000 0.834 74 D CB 1.328 42.248 40.800 0.201 0.000 1.247 74 D HN -0.119 nan 8.370 nan 0.000 0.489 75 F N 3.184 123.193 119.950 0.099 0.000 2.445 75 F HA 0.449 4.996 4.527 0.034 0.000 0.348 75 F C -1.649 174.364 175.800 0.355 0.000 1.125 75 F CA -1.239 56.852 58.000 0.151 0.000 0.983 75 F CB 0.716 39.757 39.000 0.069 0.000 1.198 75 F HN 0.245 nan 8.300 nan 0.000 0.436 76 L N 7.130 128.450 121.223 0.162 0.000 2.296 76 L HA 0.471 4.832 4.340 0.034 0.000 0.286 76 L C -0.847 175.840 176.870 -0.304 0.000 1.023 76 L CA -1.156 53.681 54.840 -0.004 0.000 0.812 76 L CB 1.775 43.835 42.059 0.002 0.000 1.223 76 L HN 0.481 nan 8.230 nan 0.000 0.421 77 L N 3.045 123.924 121.223 -0.574 0.000 2.309 77 L HA 0.635 4.995 4.340 0.034 0.000 0.282 77 L C -0.253 176.332 176.870 -0.476 0.000 1.036 77 L CA 0.562 54.940 54.840 -0.770 0.000 0.806 77 L CB 1.833 42.973 42.059 -1.531 0.000 1.220 77 L HN 0.528 nan 8.230 nan 0.000 0.429 78 T N 5.916 120.290 114.554 -0.300 0.000 2.893 78 T HA 0.605 4.975 4.350 0.034 0.000 0.293 78 T C -0.972 173.640 174.700 -0.147 0.000 1.027 78 T CA -0.460 61.514 62.100 -0.209 0.000 0.988 78 T CB 1.307 70.078 68.868 -0.161 0.000 1.043 78 T HN 0.537 nan 8.240 nan 0.000 0.461 79 L N 2.293 123.412 121.223 -0.172 0.000 2.343 79 L HA 0.575 4.935 4.340 0.034 0.000 0.278 79 L C 0.977 177.755 176.870 -0.155 0.000 0.996 79 L CA -0.998 53.720 54.840 -0.203 0.000 0.831 79 L CB 1.472 43.370 42.059 -0.268 0.000 1.232 79 L HN 0.529 nan 8.230 nan 0.000 0.413 80 E N 1.291 121.411 120.200 -0.133 0.000 2.028 80 E HA -0.099 4.271 4.350 0.034 0.000 0.191 80 E C 0.779 177.326 176.600 -0.087 0.000 0.988 80 E CA 1.031 57.373 56.400 -0.097 0.000 0.799 80 E CB 0.230 29.883 29.700 -0.079 0.000 0.755 80 E HN 0.569 nan 8.360 nan 0.000 0.447 81 S N 0.433 116.076 115.700 -0.095 0.000 2.577 81 S HA 0.504 4.994 4.470 0.034 0.000 0.294 81 S C -0.543 174.000 174.600 -0.095 0.000 1.161 81 S CA -0.551 57.602 58.200 -0.078 0.000 1.143 81 S CB 0.591 63.755 63.200 -0.061 0.000 0.991 81 S HN 0.217 nan 8.310 nan 0.000 0.475 82 A N 4.549 127.318 122.820 -0.085 0.000 2.484 82 A HA 0.517 4.858 4.320 0.034 0.000 0.268 82 A C 0.873 178.427 177.584 -0.049 0.000 1.114 82 A CA -0.140 51.846 52.037 -0.084 0.000 0.780 82 A CB -0.405 18.556 19.000 -0.064 0.000 1.061 82 A HN 0.945 nan 8.150 nan 0.000 0.505 83 T N 0.061 114.583 114.554 -0.053 0.000 2.943 83 T HA 0.453 4.823 4.350 0.034 0.000 0.284 83 T C 1.342 176.055 174.700 0.022 0.000 1.015 83 T CA -0.049 62.041 62.100 -0.016 0.000 1.042 83 T CB 1.374 70.226 68.868 -0.027 0.000 1.055 83 T HN 0.984 nan 8.240 nan 0.000 0.500 84 S N 0.517 116.241 115.700 0.041 0.000 2.402 84 S HA -0.118 4.372 4.470 0.034 0.000 0.229 84 S C 2.066 176.714 174.600 0.081 0.000 1.021 84 S CA 1.036 59.279 58.200 0.071 0.000 0.974 84 S CB -0.913 62.332 63.200 0.074 0.000 0.800 84 S HN 0.713 nan 8.310 nan 0.000 0.484 85 S N 1.045 116.783 115.700 0.064 0.000 2.595 85 S HA 0.014 4.505 4.470 0.034 0.000 0.235 85 S C 1.512 176.173 174.600 0.102 0.000 0.974 85 S CA 0.477 58.719 58.200 0.069 0.000 0.942 85 S CB -0.417 62.813 63.200 0.049 0.000 0.766 85 S HN 0.697 nan 8.310 nan 0.000 0.536 86 Q N 0.458 120.332 119.800 0.122 0.000 2.247 86 Q HA 0.144 4.505 4.340 0.034 0.000 0.204 86 Q C -0.373 175.801 176.000 0.290 0.000 0.872 86 Q CA -0.043 55.902 55.803 0.237 0.000 0.951 86 Q CB 0.728 29.557 28.738 0.152 0.000 1.099 86 Q HN 0.296 nan 8.270 nan 0.000 0.501 87 T N 1.475 116.141 114.554 0.187 0.000 2.752 87 T HA 0.281 4.651 4.350 0.034 0.000 0.295 87 T C 0.157 174.934 174.700 0.129 0.000 0.923 87 T CA 0.087 62.295 62.100 0.180 0.000 1.112 87 T CB 0.596 69.551 68.868 0.145 0.000 0.884 87 T HN 0.365 nan 8.240 nan 0.000 0.525 88 S N 2.162 117.938 115.700 0.127 0.000 2.764 88 S HA 0.467 4.958 4.470 0.034 0.000 0.289 88 S C -1.469 173.118 174.600 -0.021 0.000 1.235 88 S CA -0.911 57.282 58.200 -0.013 0.000 1.081 88 S CB 0.530 63.635 63.200 -0.159 0.000 1.319 88 S HN 0.389 nan 8.310 nan 0.000 0.492 89 V N 1.654 121.492 119.914 -0.126 0.000 2.459 89 V HA 0.576 4.716 4.120 0.034 0.000 0.295 89 V C -1.495 174.448 176.094 -0.253 0.000 1.029 89 V CA -0.428 61.783 62.300 -0.147 0.000 0.874 89 V CB 0.791 32.516 31.823 -0.163 0.000 0.985 89 V HN 0.750 nan 8.190 nan 0.000 0.438 90 Y N 3.814 124.024 120.300 -0.150 0.000 2.335 90 Y HA 0.646 5.215 4.550 0.031 0.000 0.338 90 Y C -0.406 175.527 175.900 0.054 0.000 0.977 90 Y CA -0.477 57.671 58.100 0.081 0.000 1.114 90 Y CB 1.551 40.066 38.460 0.092 0.000 1.182 90 Y HN 0.509 nan 8.280 nan 0.000 0.463 91 F N 2.833 123.109 119.950 0.544 0.000 2.458 91 F HA 0.536 5.078 4.527 0.026 0.000 0.336 91 F C 0.116 176.043 175.800 0.212 0.000 1.114 91 F CA -1.138 57.098 58.000 0.393 0.000 0.987 91 F CB 1.092 40.342 39.000 0.416 0.000 1.130 91 F HN 0.530 nan 8.300 nan 0.000 0.458 92 c N 1.640 120.151 118.600 -0.147 0.000 2.397 92 c HA 1.003 5.593 4.570 0.034 0.000 0.343 92 c C -0.188 173.740 174.090 -0.271 0.000 1.188 92 c CA -0.578 55.373 56.329 -0.630 0.000 1.992 92 c CB 0.484 42.065 42.510 -1.549 0.000 2.358 92 c HN 1.069 nan 8.230 nan 0.000 0.518 93 A N 2.007 124.683 122.820 -0.240 0.000 2.515 93 A HA 0.966 5.306 4.320 0.034 0.000 0.296 93 A C -0.121 177.500 177.584 0.062 0.000 1.094 93 A CA 0.016 51.878 52.037 -0.292 0.000 0.718 93 A CB 1.471 19.909 19.000 -0.936 0.000 1.307 93 A HN 1.676 nan 8.150 nan 0.000 0.408 94 T N -1.623 113.017 114.554 0.143 0.000 2.930 94 T HA 0.918 5.288 4.350 0.034 0.000 0.290 94 T C -0.032 174.888 174.700 0.366 0.000 1.052 94 T CA -0.272 62.026 62.100 0.330 0.000 1.017 94 T CB 1.892 71.003 68.868 0.405 0.000 1.137 94 T HN 2.255 nan 8.240 nan 0.000 0.511 95 G N -0.324 108.616 108.800 0.234 0.000 2.519 95 G HA2 0.437 4.418 3.960 0.034 0.000 0.292 95 G HA3 0.437 4.418 3.960 0.034 0.000 0.292 95 G C 0.360 175.136 174.900 -0.207 0.000 1.507 95 G CA -0.023 45.001 45.100 -0.127 0.000 0.806 95 G HN 1.090 nan 8.290 nan 0.000 0.523 96 T N -2.196 112.178 114.554 -0.301 0.000 3.085 96 T HA 0.365 4.735 4.350 0.034 0.000 0.263 96 T C 2.006 176.670 174.700 -0.062 0.000 1.127 96 T CA 1.555 63.575 62.100 -0.134 0.000 1.103 96 T CB 0.067 68.871 68.868 -0.108 0.000 0.921 96 T HN 2.590 nan 8.240 nan 0.000 0.510 97 G N 1.213 109.864 108.800 -0.248 0.000 2.258 97 G HA2 -0.218 3.762 3.960 0.034 0.000 0.233 97 G HA3 -0.218 3.762 3.960 0.034 0.000 0.233 97 G C -0.165 174.522 174.900 -0.355 0.000 1.006 97 G CA -0.018 44.720 45.100 -0.603 0.000 0.620 97 G HN 0.603 nan 8.290 nan 0.000 0.511 98 D N 1.411 121.697 120.400 -0.191 0.000 2.488 98 D HA 0.296 4.956 4.640 0.034 0.000 0.238 98 D C 1.857 178.067 176.300 -0.150 0.000 1.138 98 D CA 0.883 54.803 54.000 -0.133 0.000 0.873 98 D CB 1.139 41.887 40.800 -0.088 0.000 1.183 98 D HN 0.464 nan 8.370 nan 0.000 0.458 99 S N 2.041 117.668 115.700 -0.121 0.000 2.423 99 S HA -0.187 4.303 4.470 0.034 0.000 0.231 99 S C 1.191 175.732 174.600 -0.098 0.000 1.014 99 S CA 0.406 58.538 58.200 -0.113 0.000 0.965 99 S CB -0.062 63.085 63.200 -0.088 0.000 0.785 99 S HN 0.592 nan 8.310 nan 0.000 0.495 100 N N 0.919 119.569 118.700 -0.083 0.000 2.276 100 N HA 0.099 4.859 4.740 0.034 0.000 0.212 100 N C -0.001 175.463 175.510 -0.076 0.000 1.127 100 N CA -0.151 52.856 53.050 -0.072 0.000 0.834 100 N CB -0.023 38.432 38.487 -0.053 0.000 1.014 100 N HN 0.292 nan 8.380 nan 0.000 0.491 106 Q N 0.149 119.746 119.800 -0.337 0.000 2.241 106 Q HA 0.399 4.760 4.340 0.034 0.000 0.254 106 Q C -0.724 175.083 176.000 -0.321 0.000 0.917 106 Q CA -0.503 55.100 55.803 -0.334 0.000 0.919 106 Q CB 1.121 29.721 28.738 -0.229 0.000 1.237 106 Q HN 0.412 nan 8.270 nan 0.000 0.434 107 H N 1.541 120.639 119.070 0.047 0.000 2.556 107 H HA 0.286 4.861 4.556 0.033 0.000 0.310 107 H C -1.074 174.288 175.328 0.057 0.000 1.057 107 H CA -0.252 55.869 56.048 0.122 0.000 1.264 107 H CB 0.431 30.285 29.762 0.153 0.000 1.404 107 H HN 0.400 nan 8.280 nan 0.000 0.462 108 F N 1.179 121.188 119.950 0.098 0.000 2.379 108 F HA 0.431 4.979 4.527 0.034 0.000 0.332 108 F C 1.406 177.276 175.800 0.117 0.000 1.096 108 F CA -0.370 57.678 58.000 0.079 0.000 1.105 108 F CB 1.331 40.319 39.000 -0.020 0.000 1.189 108 F HN 0.624 nan 8.300 nan 0.000 0.515 109 G N 0.658 109.630 108.800 0.286 0.000 2.557 109 G HA2 0.089 4.069 3.960 0.034 0.000 0.292 109 G HA3 0.089 4.069 3.960 0.034 0.000 0.292 109 G C 0.296 175.371 174.900 0.291 0.000 1.237 109 G CA -0.466 44.763 45.100 0.215 0.000 0.978 109 G HN 0.669 nan 8.290 nan 0.000 0.498 110 D N -0.192 120.315 120.400 0.180 0.000 2.312 110 D HA 0.160 4.820 4.640 0.034 0.000 0.211 110 D C 1.422 177.787 176.300 0.109 0.000 0.964 110 D CA 1.644 55.735 54.000 0.152 0.000 0.877 110 D CB 0.257 41.105 40.800 0.080 0.000 0.924 110 D HN 0.825 nan 8.370 nan 0.000 0.515 111 G N -0.451 108.347 108.800 -0.003 0.000 2.570 111 G HA2 -0.101 3.879 3.960 0.034 0.000 0.686 111 G HA3 -0.101 3.879 3.960 0.034 0.000 0.686 111 G C -0.754 173.965 174.900 -0.302 0.000 1.257 111 G CA -0.701 44.139 45.100 -0.433 0.000 0.846 111 G HN 0.011 nan 8.290 nan 0.000 0.627 112 T N 0.746 115.098 114.554 -0.335 0.000 3.170 112 T HA 0.473 4.843 4.350 0.034 0.000 0.315 112 T C 0.100 174.709 174.700 -0.153 0.000 0.967 112 T CA -0.646 61.334 62.100 -0.200 0.000 1.024 112 T CB 1.287 70.149 68.868 -0.009 0.000 1.018 112 T HN 0.689 nan 8.240 nan 0.000 0.449 113 R N 3.009 123.358 120.500 -0.252 0.000 2.210 113 R HA 0.480 4.840 4.340 0.034 0.000 0.338 113 R C -1.006 175.372 176.300 0.130 0.000 1.062 113 R CA -0.632 55.403 56.100 -0.109 0.000 0.902 113 R CB 0.187 30.316 30.300 -0.287 0.000 1.050 113 R HN 0.343 nan 8.270 nan 0.000 0.461 114 L N 3.499 124.835 121.223 0.189 0.000 2.345 114 L HA 0.382 4.742 4.340 0.034 0.000 0.274 114 L C -1.129 175.873 176.870 0.220 0.000 0.999 114 L CA 0.064 55.020 54.840 0.194 0.000 0.849 114 L CB 1.918 44.060 42.059 0.138 0.000 1.220 114 L HN 0.435 nan 8.230 nan 0.000 0.422 115 S N 5.995 121.818 115.700 0.204 0.000 2.462 115 S HA 0.696 5.186 4.470 0.034 0.000 0.294 115 S C -0.298 174.373 174.600 0.118 0.000 1.144 115 S CA -0.297 58.009 58.200 0.177 0.000 1.088 115 S CB 0.967 64.282 63.200 0.191 0.000 1.009 115 S HN 0.501 nan 8.310 nan 0.000 0.484 116 I N 3.993 124.640 120.570 0.127 0.000 2.448 116 I HA 0.367 4.558 4.170 0.034 0.000 0.281 116 I C -1.067 175.115 176.117 0.110 0.000 1.027 116 I CA -0.342 61.015 61.300 0.095 0.000 1.111 116 I CB 0.958 39.003 38.000 0.075 0.000 1.236 116 I HN 0.335 nan 8.210 nan 0.000 0.452 117 L N 5.245 126.530 121.223 0.104 0.000 2.334 117 L HA 0.498 4.858 4.340 0.034 0.000 0.276 117 L C 1.212 178.126 176.870 0.073 0.000 1.014 117 L CA -0.752 54.156 54.840 0.115 0.000 0.815 117 L CB 1.511 43.658 42.059 0.147 0.000 1.268 117 L HN 0.434 nan 8.230 nan 0.000 0.428 118 E N 0.577 120.814 120.200 0.063 0.000 2.338 118 E HA -0.108 4.262 4.350 0.034 0.000 0.197 118 E C -0.378 176.243 176.600 0.035 0.000 1.007 118 E CA 0.978 57.402 56.400 0.041 0.000 0.849 118 E CB 0.063 29.784 29.700 0.034 0.000 0.774 118 E HN 0.540 nan 8.360 nan 0.000 0.506 119 D N -0.730 119.694 120.400 0.040 0.000 2.470 119 D HA 0.153 4.813 4.640 0.034 0.000 0.233 119 D C 0.353 176.681 176.300 0.046 0.000 1.372 119 D CA -0.233 53.788 54.000 0.036 0.000 0.994 119 D CB 0.797 41.606 40.800 0.016 0.000 1.377 119 D HN -0.180 nan 8.370 nan 0.000 0.586 120 L N 3.080 124.346 121.223 0.072 0.000 2.622 120 L HA 0.020 4.380 4.340 0.034 0.000 0.233 120 L C 2.152 179.099 176.870 0.128 0.000 1.156 120 L CA 0.219 55.108 54.840 0.082 0.000 0.866 120 L CB -0.317 41.800 42.059 0.096 0.000 0.980 120 L HN 0.510 nan 8.230 nan 0.000 0.448 121 N N 1.589 120.392 118.700 0.172 0.000 2.309 121 N HA -0.169 4.592 4.740 0.034 0.000 0.182 121 N C 0.959 176.473 175.510 0.007 0.000 1.018 121 N CA 0.995 54.206 53.050 0.268 0.000 0.876 121 N CB 0.205 38.765 38.487 0.122 0.000 0.972 121 N HN 0.355 nan 8.380 nan 0.000 0.434 122 K N 1.210 121.536 120.400 -0.123 0.000 2.827 122 K HA 0.210 4.550 4.320 0.034 0.000 0.222 122 K C -0.675 175.710 176.600 -0.359 0.000 1.114 122 K CA -0.182 55.938 56.287 -0.279 0.000 1.206 122 K CB 1.004 33.378 32.500 -0.210 0.000 1.035 122 K HN -0.011 nan 8.250 nan 0.000 0.464 123 V N 1.798 121.443 119.914 -0.448 0.000 2.370 123 V HA 0.390 4.530 4.120 0.034 0.000 0.279 123 V C -0.512 175.278 176.094 -0.507 0.000 1.029 123 V CA -0.584 61.606 62.300 -0.183 0.000 0.870 123 V CB 0.339 32.099 31.823 -0.105 0.000 0.984 123 V HN 0.118 nan 8.190 nan 0.000 0.451 124 F N 5.412 125.448 119.950 0.145 0.000 2.551 124 F HA 0.632 5.176 4.527 0.027 0.000 0.316 124 F C -2.408 173.165 175.800 -0.377 0.000 1.089 124 F CA -2.710 55.263 58.000 -0.044 0.000 0.915 124 F CB 2.180 41.191 39.000 0.018 0.000 1.186 124 F HN 0.304 nan 8.300 nan 0.000 0.456 125 P HA 0.212 nan 4.420 nan 0.000 0.274 125 P C -2.628 174.447 177.300 -0.375 0.000 1.237 125 P CA -1.368 61.298 63.100 -0.723 0.000 0.793 125 P CB 0.092 31.594 31.700 -0.329 0.000 0.977 126 P HA 0.205 nan 4.420 nan 0.000 0.277 126 P C -0.738 176.523 177.300 -0.065 0.000 1.240 126 P CA -0.099 62.944 63.100 -0.094 0.000 0.798 126 P CB 0.727 32.283 31.700 -0.240 0.000 0.979 127 E N 1.017 121.225 120.200 0.014 0.000 2.092 127 E HA 0.339 4.709 4.350 0.034 0.000 0.271 127 E C -0.955 175.654 176.600 0.014 0.000 0.919 127 E CA -0.778 55.625 56.400 0.005 0.000 0.760 127 E CB 0.811 30.525 29.700 0.023 0.000 1.106 127 E HN 0.122 nan 8.360 nan 0.000 0.408 128 V N 2.963 122.864 119.914 -0.021 0.000 2.481 128 V HA 0.727 4.868 4.120 0.034 0.000 0.286 128 V C 0.055 176.146 176.094 -0.006 0.000 1.042 128 V CA -0.442 61.840 62.300 -0.030 0.000 0.928 128 V CB 1.216 32.986 31.823 -0.088 0.000 0.986 128 V HN 0.762 nan 8.190 nan 0.000 0.462 129 A N 4.188 127.033 122.820 0.041 0.000 2.475 129 A HA 0.875 5.216 4.320 0.034 0.000 0.301 129 A C -1.217 176.435 177.584 0.113 0.000 1.059 129 A CA -0.559 51.510 52.037 0.054 0.000 0.710 129 A CB 2.078 21.147 19.000 0.116 0.000 1.288 129 A HN 0.581 nan 8.150 nan 0.000 0.408 130 V N 1.531 121.455 119.914 0.017 0.000 2.495 130 V HA 0.566 4.706 4.120 0.034 0.000 0.298 130 V C -1.107 174.983 176.094 -0.007 0.000 1.031 130 V CA -0.213 62.155 62.300 0.113 0.000 0.871 130 V CB 1.223 33.093 31.823 0.079 0.000 0.988 130 V HN 0.720 nan 8.190 nan 0.000 0.432 131 F N 2.182 122.151 119.950 0.030 0.000 2.495 131 F HA 0.504 5.050 4.527 0.032 0.000 0.327 131 F C 0.613 176.359 175.800 -0.091 0.000 1.103 131 F CA -0.627 57.367 58.000 -0.010 0.000 0.949 131 F CB 1.684 40.683 39.000 -0.003 0.000 1.142 131 F HN 0.438 nan 8.300 nan 0.000 0.457 132 E N 4.091 124.302 120.200 0.019 0.000 2.313 132 E HA 0.259 4.630 4.350 0.034 0.000 0.272 132 E C -2.192 174.300 176.600 -0.180 0.000 1.038 132 E CA -1.919 54.381 56.400 -0.167 0.000 0.863 132 E CB 0.613 30.303 29.700 -0.017 0.000 1.060 132 E HN 0.258 nan 8.360 nan 0.000 0.402 133 P HA -0.048 nan 4.420 nan 0.000 0.269 133 P C -0.481 176.763 177.300 -0.095 0.000 1.209 133 P CA -0.143 62.786 63.100 -0.285 0.000 0.776 133 P CB 0.952 32.361 31.700 -0.485 0.000 0.876 134 S N 1.309 116.980 115.700 -0.048 0.000 2.549 134 S HA 0.013 4.503 4.470 0.034 0.000 0.279 134 S C 1.360 175.981 174.600 0.036 0.000 1.321 134 S CA -0.396 57.808 58.200 0.008 0.000 1.054 134 S CB -0.028 63.174 63.200 0.003 0.000 0.899 134 S HN 0.292 nan 8.310 nan 0.000 0.497 135 E N 3.733 123.971 120.200 0.063 0.000 2.204 135 E HA -0.103 4.268 4.350 0.034 0.000 0.194 135 E C 2.184 178.825 176.600 0.068 0.000 0.989 135 E CA 1.199 57.647 56.400 0.079 0.000 0.824 135 E CB -0.538 29.210 29.700 0.080 0.000 0.756 135 E HN 0.764 nan 8.360 nan 0.000 0.477 136 A N 1.468 124.322 122.820 0.056 0.000 1.902 136 A HA -0.223 4.117 4.320 0.034 0.000 0.217 136 A C 2.133 179.762 177.584 0.076 0.000 1.181 136 A CA 1.652 53.726 52.037 0.062 0.000 0.623 136 A CB -0.422 18.605 19.000 0.046 0.000 0.818 136 A HN 0.267 nan 8.150 nan 0.000 0.443 137 E N -0.407 119.821 120.200 0.047 0.000 2.106 137 E HA -0.141 4.229 4.350 0.034 0.000 0.192 137 E C 1.809 178.449 176.600 0.067 0.000 0.984 137 E CA 0.893 57.318 56.400 0.040 0.000 0.806 137 E CB -0.102 29.595 29.700 -0.007 0.000 0.750 137 E HN 0.499 nan 8.360 nan 0.000 0.458 138 I N 0.971 121.583 120.570 0.070 0.000 2.179 138 I HA -0.245 3.945 4.170 0.034 0.000 0.242 138 I C 2.644 178.812 176.117 0.086 0.000 1.088 138 I CA 1.183 62.536 61.300 0.090 0.000 1.357 138 I CB -1.281 36.789 38.000 0.117 0.000 1.051 138 I HN 0.180 nan 8.210 nan 0.000 0.409 139 S N -0.244 115.506 115.700 0.083 0.000 2.348 139 S HA -0.249 4.241 4.470 0.034 0.000 0.221 139 S C 2.227 176.867 174.600 0.065 0.000 1.033 139 S CA 1.391 59.629 58.200 0.064 0.000 1.010 139 S CB -0.404 62.831 63.200 0.058 0.000 0.891 139 S HN 0.467 nan 8.310 nan 0.000 0.442 140 H N 0.274 119.355 119.070 0.018 0.000 2.470 140 H HA 0.073 4.650 4.556 0.034 0.000 0.289 140 H C 1.942 177.276 175.328 0.011 0.000 1.033 140 H CA 1.885 57.940 56.048 0.012 0.000 1.331 140 H CB 0.028 29.795 29.762 0.008 0.000 1.414 140 H HN 0.697 nan 8.280 nan 0.000 0.545 141 T N -3.449 111.210 114.554 0.174 0.000 2.986 141 T HA 0.095 4.466 4.350 0.034 0.000 0.264 141 T C 0.665 175.409 174.700 0.074 0.000 0.964 141 T CA 0.229 62.402 62.100 0.122 0.000 0.895 141 T CB 0.527 69.445 68.868 0.083 0.000 1.163 141 T HN 0.075 nan 8.240 nan 0.000 0.517 142 Q N 0.537 120.380 119.800 0.072 0.000 2.450 142 Q HA -0.165 4.195 4.340 0.034 0.000 0.255 142 Q C -0.711 175.331 176.000 0.071 0.000 1.003 142 Q CA 1.154 56.999 55.803 0.071 0.000 1.097 142 Q CB -1.915 26.858 28.738 0.059 0.000 1.544 142 Q HN 0.645 nan 8.270 nan 0.000 0.531 143 K N -0.272 120.161 120.400 0.056 0.000 2.376 143 K HA 0.782 5.122 4.320 0.034 0.000 0.257 143 K C -0.851 175.751 176.600 0.003 0.000 0.939 143 K CA -0.133 56.172 56.287 0.030 0.000 0.809 143 K CB 1.897 34.400 32.500 0.006 0.000 1.121 143 K HN 0.142 nan 8.250 nan 0.000 0.425 144 A N 2.334 125.142 122.820 -0.019 0.000 2.267 144 A HA 0.396 4.736 4.320 0.034 0.000 0.315 144 A C -0.581 176.857 177.584 -0.244 0.000 1.297 144 A CA -0.593 51.364 52.037 -0.134 0.000 0.865 144 A CB 0.488 19.408 19.000 -0.135 0.000 1.165 144 A HN 0.586 nan 8.150 nan 0.000 0.513 145 T N 3.889 118.294 114.554 -0.249 0.000 2.753 145 T HA 0.460 4.830 4.350 0.034 0.000 0.297 145 T C -0.269 174.234 174.700 -0.328 0.000 0.981 145 T CA -0.058 61.886 62.100 -0.261 0.000 0.956 145 T CB 0.136 68.903 68.868 -0.168 0.000 0.936 145 T HN 0.370 nan 8.240 nan 0.000 0.463 146 L N 4.097 125.067 121.223 -0.422 0.000 2.276 146 L HA 0.455 4.815 4.340 0.034 0.000 0.286 146 L C -0.018 176.775 176.870 -0.128 0.000 1.061 146 L CA -0.354 54.266 54.840 -0.366 0.000 0.807 146 L CB 1.127 42.864 42.059 -0.538 0.000 1.177 146 L HN 0.364 nan 8.230 nan 0.000 0.429 147 V N 2.576 122.535 119.914 0.075 0.000 2.398 147 V HA 0.345 4.485 4.120 0.034 0.000 0.286 147 V C -0.140 176.177 176.094 0.372 0.000 1.026 147 V CA -0.658 61.755 62.300 0.188 0.000 0.868 147 V CB 1.682 33.518 31.823 0.021 0.000 0.982 147 V HN 0.918 nan 8.190 nan 0.000 0.443 148 c N 6.795 125.650 118.600 0.426 0.000 2.366 148 c HA 0.724 5.314 4.570 0.034 0.000 0.345 148 c C -0.342 173.829 174.090 0.135 0.000 1.209 148 c CA -0.530 55.936 56.329 0.228 0.000 2.050 148 c CB 0.096 42.546 42.510 -0.101 0.000 2.359 148 c HN 0.881 nan 8.230 nan 0.000 0.527 149 L N 5.430 126.742 121.223 0.148 0.000 2.377 149 L HA 0.507 4.867 4.340 0.034 0.000 0.270 149 L C 0.092 177.025 176.870 0.104 0.000 0.991 149 L CA -0.226 54.683 54.840 0.115 0.000 0.851 149 L CB 1.324 43.463 42.059 0.133 0.000 1.218 149 L HN 0.894 nan 8.230 nan 0.000 0.420 150 A N 2.638 125.508 122.820 0.084 0.000 2.294 150 A HA 0.659 4.999 4.320 0.034 0.000 0.316 150 A C 0.216 177.965 177.584 0.274 0.000 1.359 150 A CA -0.321 51.763 52.037 0.079 0.000 0.956 150 A CB 0.437 19.391 19.000 -0.077 0.000 1.155 150 A HN 0.640 nan 8.150 nan 0.000 0.544 151 T N -1.111 113.597 114.554 0.257 0.000 2.940 151 T HA 0.661 5.031 4.350 0.034 0.000 0.288 151 T C 0.798 175.667 174.700 0.282 0.000 1.045 151 T CA 0.018 62.285 62.100 0.278 0.000 1.018 151 T CB 1.363 70.312 68.868 0.135 0.000 1.151 151 T HN 2.224 nan 8.240 nan 0.000 0.529 152 G N 1.155 110.028 108.800 0.121 0.000 2.305 152 G HA2 -0.148 3.833 3.960 0.034 0.000 0.287 152 G HA3 -0.148 3.833 3.960 0.034 0.000 0.287 152 G C -0.215 174.745 174.900 0.101 0.000 1.036 152 G CA 0.486 45.588 45.100 0.003 0.000 0.887 152 G HN 1.340 nan 8.290 nan 0.000 0.505 153 F N -1.981 118.045 119.950 0.127 0.000 2.508 153 F HA 0.874 5.415 4.527 0.023 0.000 0.325 153 F C -0.575 175.518 175.800 0.489 0.000 1.090 153 F CA -2.834 55.280 58.000 0.190 0.000 0.945 153 F CB 1.552 40.596 39.000 0.073 0.000 1.156 153 F HN -0.001 nan 8.300 nan 0.000 0.463 154 F N 4.562 124.836 119.950 0.539 0.000 2.573 154 F HA 0.631 5.191 4.527 0.055 0.000 0.316 154 F C -2.666 173.526 175.800 0.654 0.000 1.148 154 F CA -2.124 56.198 58.000 0.536 0.000 0.940 154 F CB 2.386 41.609 39.000 0.373 0.000 1.214 154 F HN 0.350 nan 8.300 nan 0.000 0.448 155 P HA 0.241 nan 4.420 nan 0.000 0.332 155 P C -0.609 176.913 177.300 0.370 0.000 1.298 155 P CA -0.209 62.856 63.100 -0.059 0.000 0.755 155 P CB 0.704 32.350 31.700 -0.090 0.000 1.465 156 D N -3.026 117.405 120.400 0.052 0.000 2.355 156 D HA -0.098 4.563 4.640 0.034 0.000 0.253 156 D C 0.208 176.624 176.300 0.194 0.000 1.187 156 D CA 0.378 54.457 54.000 0.132 0.000 0.900 156 D CB -1.456 39.102 40.800 -0.404 0.000 0.915 156 D HN 0.336 nan 8.370 nan 0.000 0.516 157 H N 0.745 119.873 119.070 0.097 0.000 3.392 157 H HA 0.215 4.800 4.556 0.048 0.000 0.253 157 H C 0.116 175.422 175.328 -0.038 0.000 1.682 157 H CA -0.214 55.812 56.048 -0.036 0.000 1.535 157 H CB -0.152 29.472 29.762 -0.230 0.000 1.823 157 H HN 0.127 nan 8.280 nan 0.000 0.576 158 V N 0.294 120.239 119.914 0.050 0.000 2.962 158 V HA 0.534 4.675 4.120 0.034 0.000 0.313 158 V C -0.318 175.777 176.094 0.002 0.000 1.099 158 V CA -1.115 61.157 62.300 -0.046 0.000 0.971 158 V CB 3.085 34.728 31.823 -0.300 0.000 1.028 158 V HN 0.407 nan 8.190 nan 0.000 0.430 159 E N 2.417 122.613 120.200 -0.006 0.000 2.316 159 E HA 0.512 4.882 4.350 0.034 0.000 0.254 159 E C -1.410 175.195 176.600 0.008 0.000 0.902 159 E CA -0.380 56.045 56.400 0.042 0.000 0.801 159 E CB 2.411 32.183 29.700 0.120 0.000 1.270 159 E HN 0.758 nan 8.360 nan 0.000 0.414 160 L N 2.743 123.968 121.223 0.004 0.000 2.334 160 L HA 0.562 4.922 4.340 0.034 0.000 0.277 160 L C -0.757 176.125 176.870 0.019 0.000 1.075 160 L CA -0.064 54.757 54.840 -0.032 0.000 0.804 160 L CB 0.962 42.992 42.059 -0.048 0.000 1.174 160 L HN 0.592 nan 8.230 nan 0.000 0.438 161 S N 1.697 117.385 115.700 -0.020 0.000 2.584 161 S HA 0.383 4.874 4.470 0.034 0.000 0.280 161 S C -1.437 173.192 174.600 0.047 0.000 1.162 161 S CA -0.970 57.267 58.200 0.061 0.000 0.951 161 S CB 0.236 63.529 63.200 0.155 0.000 1.108 161 S HN 0.502 nan 8.310 nan 0.000 0.464 162 W N 1.437 122.761 121.300 0.039 0.000 2.237 162 W HA 0.654 5.334 4.660 0.032 0.000 0.335 162 W C -0.672 175.835 176.519 -0.019 0.000 1.230 162 W CA 0.193 57.592 57.345 0.090 0.000 1.253 162 W CB 0.738 30.223 29.460 0.041 0.000 1.129 162 W HN 0.713 nan 8.180 nan 0.000 0.590 163 W N 2.279 123.715 121.300 0.227 0.000 2.591 163 W HA 0.494 5.166 4.660 0.020 0.000 0.311 163 W C -1.408 175.167 176.519 0.092 0.000 1.003 163 W CA -0.819 56.592 57.345 0.108 0.000 1.332 163 W CB 0.780 30.271 29.460 0.052 0.000 1.272 163 W HN -0.176 nan 8.180 nan 0.000 0.412 164 V N 4.939 124.966 119.914 0.189 0.000 2.370 164 V HA 0.215 4.355 4.120 0.034 0.000 0.279 164 V C 0.654 176.793 176.094 0.075 0.000 1.029 164 V CA -0.497 61.835 62.300 0.053 0.000 0.870 164 V CB 1.223 33.081 31.823 0.059 0.000 0.984 164 V HN 0.746 nan 8.190 nan 0.000 0.451 165 N N 3.892 122.618 118.700 0.043 0.000 2.857 165 N HA -0.243 4.518 4.740 0.034 0.000 0.242 165 N C 1.093 176.687 175.510 0.139 0.000 0.983 165 N CA 1.763 54.863 53.050 0.085 0.000 0.934 165 N CB -0.890 37.638 38.487 0.068 0.000 1.115 165 N HN 1.425 nan 8.380 nan 0.000 0.593 166 G N -0.524 108.416 108.800 0.233 0.000 2.183 166 G HA2 -0.215 3.766 3.960 0.034 0.000 0.168 166 G HA3 -0.215 3.766 3.960 0.034 0.000 0.168 166 G C -0.363 174.779 174.900 0.403 0.000 1.008 166 G CA 0.338 45.631 45.100 0.322 0.000 0.677 166 G HN 0.485 nan 8.290 nan 0.000 0.498 167 K N 1.265 121.792 120.400 0.211 0.000 2.376 167 K HA 0.464 4.805 4.320 0.034 0.000 0.257 167 K C -0.428 175.996 176.600 -0.292 0.000 0.939 167 K CA -0.610 55.663 56.287 -0.024 0.000 0.809 167 K CB 1.679 34.171 32.500 -0.013 0.000 1.121 167 K HN 0.257 nan 8.250 nan 0.000 0.425 168 E N 3.305 123.042 120.200 -0.772 0.000 2.376 168 E HA 0.110 4.480 4.350 0.034 0.000 0.266 168 E C -0.327 175.916 176.600 -0.596 0.000 1.009 168 E CA -0.427 55.404 56.400 -0.948 0.000 0.902 168 E CB 0.772 29.745 29.700 -1.212 0.000 0.972 168 E HN 0.425 nan 8.360 nan 0.000 0.439 169 V N 2.530 122.145 119.914 -0.499 0.000 2.919 169 V HA 0.404 4.544 4.120 0.034 0.000 0.316 169 V C 0.136 175.888 176.094 -0.570 0.000 1.077 169 V CA -0.453 61.592 62.300 -0.425 0.000 0.977 169 V CB 1.820 33.530 31.823 -0.189 0.000 1.039 169 V HN 0.848 nan 8.190 nan 0.000 0.441 170 H N 0.299 119.338 119.070 -0.052 0.000 3.205 170 H HA 0.260 4.831 4.556 0.025 0.000 0.252 170 H C 0.929 176.231 175.328 -0.042 0.000 1.015 170 H CA 0.634 56.664 56.048 -0.029 0.000 1.192 170 H CB 0.584 30.328 29.762 -0.030 0.000 1.474 170 H HN 0.772 nan 8.280 nan 0.000 0.484 171 S N 0.300 116.013 115.700 0.023 0.000 2.564 171 S HA 0.349 4.839 4.470 0.034 0.000 0.278 171 S C 1.559 176.113 174.600 -0.077 0.000 1.333 171 S CA 0.296 58.480 58.200 -0.027 0.000 1.048 171 S CB 1.402 64.571 63.200 -0.052 0.000 0.900 171 S HN 0.619 nan 8.310 nan 0.000 0.505 172 G N 0.946 109.701 108.800 -0.076 0.000 2.245 172 G HA2 -0.285 3.695 3.960 0.034 0.000 0.264 172 G HA3 -0.285 3.695 3.960 0.034 0.000 0.264 172 G C 0.161 174.984 174.900 -0.129 0.000 0.985 172 G CA 0.175 45.208 45.100 -0.112 0.000 0.625 172 G HN 0.972 nan 8.290 nan 0.000 0.536 173 V N 0.808 120.667 119.914 -0.091 0.000 2.775 173 V HA 0.512 4.652 4.120 0.034 0.000 0.299 173 V C 0.920 177.021 176.094 0.013 0.000 1.062 173 V CA 0.198 62.467 62.300 -0.051 0.000 1.063 173 V CB 1.394 33.254 31.823 0.061 0.000 0.994 173 V HN 1.281 nan 8.190 nan 0.000 0.483 174 C N 3.674 123.006 119.300 0.053 0.000 2.817 174 C HA 0.636 5.116 4.460 0.034 0.000 0.385 174 C C -0.338 174.720 174.990 0.113 0.000 1.050 174 C CA -0.254 58.803 59.018 0.064 0.000 1.245 174 C CB 0.456 28.209 27.740 0.022 0.000 1.706 174 C HN 0.910 nan 8.230 nan 0.000 0.488 175 T N 4.646 119.267 114.554 0.112 0.000 2.823 175 T HA 0.418 4.788 4.350 0.034 0.000 0.279 175 T C -0.559 174.186 174.700 0.076 0.000 0.998 175 T CA -0.061 62.108 62.100 0.115 0.000 0.994 175 T CB 1.211 70.152 68.868 0.121 0.000 0.960 175 T HN 0.769 nan 8.240 nan 0.000 0.448 176 D N 3.933 124.376 120.400 0.072 0.000 2.571 176 D HA 0.028 4.689 4.640 0.034 0.000 0.231 176 D C -1.253 175.076 176.300 0.048 0.000 1.133 176 D CA -1.216 52.818 54.000 0.055 0.000 0.862 176 D CB 0.748 41.585 40.800 0.062 0.000 1.179 176 D HN 0.243 nan 8.370 nan 0.000 0.474 177 P HA -0.078 nan 4.420 nan 0.000 0.216 177 P C 0.081 177.394 177.300 0.022 0.000 1.153 177 P CA 1.162 64.277 63.100 0.025 0.000 0.848 177 P CB 0.426 32.135 31.700 0.015 0.000 0.787 178 Q N -0.856 118.958 119.800 0.024 0.000 2.372 178 Q HA 0.381 4.741 4.340 0.034 0.000 0.273 178 Q C -2.516 173.506 176.000 0.037 0.000 1.078 178 Q CA -2.307 53.505 55.803 0.015 0.000 0.806 178 Q CB 1.502 30.243 28.738 0.004 0.000 1.332 178 Q HN 0.069 nan 8.270 nan 0.000 0.435 179 P HA 0.226 nan 4.420 nan 0.000 0.273 179 P C -0.548 176.809 177.300 0.094 0.000 1.250 179 P CA -0.348 62.803 63.100 0.084 0.000 0.793 179 P CB 0.658 32.376 31.700 0.030 0.000 1.011 180 L N -1.839 119.481 121.223 0.161 0.000 2.370 180 L HA 0.613 4.973 4.340 0.034 0.000 0.266 180 L C -0.543 176.453 176.870 0.211 0.000 1.002 180 L CA -1.235 53.703 54.840 0.164 0.000 0.818 180 L CB 2.215 44.330 42.059 0.093 0.000 1.325 180 L HN 0.130 nan 8.230 nan 0.000 0.418 181 K N 2.253 122.747 120.400 0.157 0.000 2.297 181 K HA 0.156 4.497 4.320 0.034 0.000 0.286 181 K C 0.457 177.041 176.600 -0.027 0.000 1.053 181 K CA -0.167 56.125 56.287 0.008 0.000 0.940 181 K CB 1.433 33.929 32.500 -0.005 0.000 1.019 181 K HN 0.677 nan 8.250 nan 0.000 0.475 182 E N 2.088 122.240 120.200 -0.080 0.000 2.106 182 E HA -0.185 4.186 4.350 0.034 0.000 0.192 182 E C -0.141 176.428 176.600 -0.051 0.000 0.984 182 E CA 1.147 57.512 56.400 -0.058 0.000 0.806 182 E CB 0.221 29.874 29.700 -0.079 0.000 0.750 182 E HN 0.476 nan 8.360 nan 0.000 0.458 183 Q N -0.051 119.709 119.800 -0.067 0.000 2.381 183 Q HA 0.136 4.497 4.340 0.034 0.000 0.263 183 Q C -2.108 173.870 176.000 -0.036 0.000 1.030 183 Q CA -1.762 54.013 55.803 -0.047 0.000 0.772 183 Q CB 1.895 30.601 28.738 -0.053 0.000 1.232 183 Q HN -0.047 nan 8.270 nan 0.000 0.476 184 P HA -0.142 nan 4.420 nan 0.000 0.215 184 P C 0.605 177.909 177.300 0.006 0.000 1.157 184 P CA 0.940 64.041 63.100 0.002 0.000 0.859 184 P CB 0.299 32.004 31.700 0.009 0.000 0.786 185 A N -1.550 121.271 122.820 0.001 0.000 2.259 185 A HA 0.107 4.447 4.320 0.034 0.000 0.208 185 A C 0.757 178.341 177.584 0.002 0.000 1.201 185 A CA 0.026 52.065 52.037 0.005 0.000 0.824 185 A CB -1.204 17.798 19.000 0.003 0.000 0.838 185 A HN 0.143 nan 8.150 nan 0.000 0.485 186 L N 0.163 121.382 121.223 -0.007 0.000 2.307 186 L HA 0.427 4.788 4.340 0.034 0.000 0.282 186 L C -0.580 176.289 176.870 -0.000 0.000 1.051 186 L CA -0.510 54.322 54.840 -0.013 0.000 0.804 186 L CB 0.825 42.864 42.059 -0.034 0.000 1.197 186 L HN 0.146 nan 8.230 nan 0.000 0.431 187 N N 2.862 121.564 118.700 0.003 0.000 2.475 187 N HA 0.188 4.949 4.740 0.034 0.000 0.267 187 N C -0.898 174.608 175.510 -0.007 0.000 1.169 187 N CA 0.279 53.340 53.050 0.019 0.000 0.947 187 N CB 0.147 38.645 38.487 0.019 0.000 1.061 187 N HN 0.577 nan 8.380 nan 0.000 0.466 188 D N -0.858 119.569 120.400 0.045 0.000 2.705 188 D HA -0.179 4.481 4.640 0.034 0.000 0.240 188 D C -0.735 175.484 176.300 -0.136 0.000 1.137 188 D CA 0.589 54.573 54.000 -0.027 0.000 0.677 188 D CB -1.124 39.501 40.800 -0.290 0.000 1.049 188 D HN 0.335 nan 8.370 nan 0.000 0.427 189 S N -0.322 115.369 115.700 -0.015 0.000 2.565 189 S HA 0.443 4.933 4.470 0.034 0.000 0.274 189 S C 0.555 175.050 174.600 -0.175 0.000 1.309 189 S CA -0.736 57.394 58.200 -0.118 0.000 1.043 189 S CB 0.839 63.956 63.200 -0.137 0.000 0.939 189 S HN 0.245 nan 8.310 nan 0.000 0.504 190 R N 2.096 122.512 120.500 -0.140 0.000 2.643 190 R HA 0.256 4.616 4.340 0.034 0.000 0.270 190 R C -0.846 175.206 176.300 -0.415 0.000 1.061 190 R CA 0.159 56.176 56.100 -0.139 0.000 1.107 190 R CB 0.268 30.494 30.300 -0.123 0.000 0.999 190 R HN 0.592 nan 8.270 nan 0.000 0.460 191 Y N 0.050 120.095 120.300 -0.425 0.000 2.432 191 Y HA 0.608 5.202 4.550 0.073 0.000 0.322 191 Y C 0.436 175.982 175.900 -0.590 0.000 1.246 191 Y CA -0.748 56.990 58.100 -0.604 0.000 1.268 191 Y CB 1.464 39.415 38.460 -0.847 0.000 1.276 191 Y HN 0.587 nan 8.280 nan 0.000 0.499 192 A N 1.469 124.289 122.820 -0.000 0.000 2.498 192 A HA 0.819 5.160 4.320 0.034 0.000 0.298 192 A C -2.179 175.602 177.584 0.327 0.000 1.075 192 A CA -0.668 51.508 52.037 0.232 0.000 0.714 192 A CB 1.641 20.716 19.000 0.125 0.000 1.299 192 A HN 0.639 nan 8.150 nan 0.000 0.407 193 L N 1.403 122.844 121.223 0.364 0.000 2.464 193 L HA 0.694 5.054 4.340 0.034 0.000 0.266 193 L C -0.047 176.906 176.870 0.137 0.000 0.965 193 L CA 0.169 55.154 54.840 0.242 0.000 0.833 193 L CB 2.207 44.427 42.059 0.268 0.000 1.296 193 L HN 0.969 nan 8.230 nan 0.000 0.405 194 S N 2.554 118.312 115.700 0.097 0.000 2.638 194 S HA 0.948 5.438 4.470 0.034 0.000 0.298 194 S C -0.422 174.237 174.600 0.099 0.000 1.111 194 S CA -0.415 57.828 58.200 0.073 0.000 1.027 194 S CB 1.843 65.061 63.200 0.030 0.000 1.064 194 S HN 0.856 nan 8.310 nan 0.000 0.525 195 S N 0.165 115.953 115.700 0.148 0.000 2.607 195 S HA 0.770 5.260 4.470 0.034 0.000 0.273 195 S C -1.911 172.864 174.600 0.292 0.000 1.148 195 S CA -0.942 57.401 58.200 0.239 0.000 0.833 195 S CB 1.198 64.602 63.200 0.339 0.000 1.130 195 S HN 0.825 nan 8.310 nan 0.000 0.470 196 R N 1.101 121.731 120.500 0.216 0.000 2.575 196 R HA 0.686 5.046 4.340 0.034 0.000 0.293 196 R C -1.596 174.575 176.300 -0.215 0.000 0.983 196 R CA -0.608 55.508 56.100 0.026 0.000 0.887 196 R CB 1.569 31.849 30.300 -0.034 0.000 1.184 196 R HN 0.454 nan 8.270 nan 0.000 0.445 197 L N 1.772 122.637 121.223 -0.597 0.000 2.342 197 L HA 0.529 4.889 4.340 0.034 0.000 0.276 197 L C -0.796 175.787 176.870 -0.479 0.000 0.997 197 L CA -0.318 54.047 54.840 -0.791 0.000 0.838 197 L CB 1.209 42.291 42.059 -1.628 0.000 1.224 197 L HN 0.508 nan 8.230 nan 0.000 0.416 198 R N 4.169 124.492 120.500 -0.296 0.000 2.254 198 R HA 0.715 5.075 4.340 0.034 0.000 0.318 198 R C -0.862 175.351 176.300 -0.144 0.000 1.031 198 R CA -0.422 55.559 56.100 -0.198 0.000 0.905 198 R CB 1.516 31.736 30.300 -0.133 0.000 1.050 198 R HN 0.640 nan 8.270 nan 0.000 0.456 199 V N -0.544 119.322 119.914 -0.080 0.000 3.102 199 V HA 0.546 4.686 4.120 0.034 0.000 0.312 199 V C 0.144 176.297 176.094 0.098 0.000 1.135 199 V CA -1.147 61.175 62.300 0.037 0.000 1.022 199 V CB 1.881 33.882 31.823 0.296 0.000 1.056 199 V HN 0.839 nan 8.190 nan 0.000 0.436 200 S N 1.790 117.572 115.700 0.138 0.000 2.579 200 S HA 0.530 5.020 4.470 0.034 0.000 0.275 200 S C 1.428 176.178 174.600 0.251 0.000 1.345 200 S CA 0.145 58.439 58.200 0.158 0.000 1.031 200 S CB 1.117 64.398 63.200 0.134 0.000 0.892 200 S HN 2.027 nan 8.310 nan 0.000 0.529 201 A N 2.551 125.484 122.820 0.189 0.000 1.873 201 A HA -0.137 4.203 4.320 0.034 0.000 0.218 201 A C 2.475 180.195 177.584 0.226 0.000 1.193 201 A CA 2.488 54.651 52.037 0.210 0.000 0.629 201 A CB -2.201 16.884 19.000 0.142 0.000 0.826 201 A HN 1.298 nan 8.150 nan 0.000 0.447 202 T N -3.707 110.959 114.554 0.187 0.000 2.962 202 T HA -0.093 4.277 4.350 0.034 0.000 0.270 202 T C 1.575 176.401 174.700 0.209 0.000 1.088 202 T CA 1.387 63.581 62.100 0.156 0.000 1.127 202 T CB -0.388 68.555 68.868 0.125 0.000 0.883 202 T HN 0.330 nan 8.240 nan 0.000 0.493 203 F N 0.514 120.559 119.950 0.159 0.000 2.187 203 F HA 0.198 4.745 4.527 0.032 0.000 0.295 203 F C 2.213 178.227 175.800 0.356 0.000 1.091 203 F CA 0.355 58.484 58.000 0.215 0.000 1.308 203 F CB -0.301 38.827 39.000 0.214 0.000 1.030 203 F HN 0.278 nan 8.300 nan 0.000 0.487 204 W N 1.237 122.687 121.300 0.251 0.000 2.418 204 W HA -0.167 4.516 4.660 0.038 0.000 0.292 204 W C 1.565 178.126 176.519 0.069 0.000 1.213 204 W CA 1.122 58.542 57.345 0.125 0.000 1.283 204 W CB -0.384 29.075 29.460 -0.003 0.000 1.119 204 W HN 0.113 nan 8.180 nan 0.000 0.542 205 Q N 0.436 120.161 119.800 -0.125 0.000 2.500 205 Q HA -0.161 4.199 4.340 0.034 0.000 0.213 205 Q C 0.317 176.184 176.000 -0.221 0.000 0.974 205 Q CA 0.578 56.229 55.803 -0.253 0.000 0.918 205 Q CB -0.343 28.356 28.738 -0.065 0.000 0.980 205 Q HN 0.010 nan 8.270 nan 0.000 0.505 206 N N 1.124 119.717 118.700 -0.178 0.000 2.469 206 N HA 0.063 4.823 4.740 0.034 0.000 0.239 206 N C -2.040 173.381 175.510 -0.148 0.000 1.053 206 N CA -2.153 50.807 53.050 -0.150 0.000 0.937 206 N CB 1.027 39.425 38.487 -0.149 0.000 1.163 206 N HN -0.112 nan 8.380 nan 0.000 0.509 207 P HA -0.125 nan 4.420 nan 0.000 0.229 207 P C 0.508 177.836 177.300 0.045 0.000 1.150 207 P CA 0.893 63.961 63.100 -0.053 0.000 0.765 207 P CB 0.344 31.993 31.700 -0.084 0.000 0.783 208 R N -0.861 119.640 120.500 0.002 0.000 2.148 208 R HA 0.035 4.396 4.340 0.034 0.000 0.223 208 R C 0.817 177.161 176.300 0.074 0.000 1.088 208 R CA 0.338 56.462 56.100 0.040 0.000 0.985 208 R CB -0.414 29.880 30.300 -0.010 0.000 0.880 208 R HN 0.240 nan 8.270 nan 0.000 0.451 209 N N 1.686 120.352 118.700 -0.057 0.000 2.497 209 N HA -0.046 4.715 4.740 0.034 0.000 0.271 209 N C -0.850 174.594 175.510 -0.110 0.000 1.142 209 N CA 0.404 53.302 53.050 -0.253 0.000 0.965 209 N CB 0.699 38.758 38.487 -0.714 0.000 1.077 209 N HN 0.219 nan 8.380 nan 0.000 0.462 210 H N 3.690 122.549 119.070 -0.352 0.000 2.685 210 H HA 0.247 4.824 4.556 0.035 0.000 0.307 210 H C -1.044 174.072 175.328 -0.354 0.000 1.017 210 H CA -0.527 55.287 56.048 -0.391 0.000 1.237 210 H CB 0.052 29.505 29.762 -0.514 0.000 1.409 210 H HN 0.335 nan 8.280 nan 0.000 0.488 211 F N 4.456 124.197 119.950 -0.348 0.000 2.410 211 F HA 0.404 4.949 4.527 0.030 0.000 0.349 211 F C 0.812 176.477 175.800 -0.225 0.000 1.117 211 F CA -0.663 57.296 58.000 -0.069 0.000 1.104 211 F CB 1.131 40.230 39.000 0.165 0.000 1.122 211 F HN 0.300 nan 8.300 nan 0.000 0.483 212 R N 2.989 123.576 120.500 0.146 0.000 2.435 212 R HA 0.406 4.766 4.340 0.034 0.000 0.308 212 R C -1.473 174.836 176.300 0.016 0.000 0.975 212 R CA -0.587 55.520 56.100 0.011 0.000 0.867 212 R CB 1.332 31.626 30.300 -0.010 0.000 1.171 212 R HN 0.887 nan 8.270 nan 0.000 0.470 213 c N 4.969 123.396 118.600 -0.288 0.000 2.442 213 c HA 0.250 4.840 4.570 0.034 0.000 0.362 213 c C 0.101 173.982 174.090 -0.350 0.000 1.242 213 c CA -0.131 55.778 56.329 -0.701 0.000 1.741 213 c CB 0.021 41.982 42.510 -0.915 0.000 2.378 213 c HN 0.811 nan 8.230 nan 0.000 0.549 214 Q N 4.489 124.154 119.800 -0.225 0.000 2.307 214 Q HA 0.668 5.028 4.340 0.034 0.000 0.262 214 Q C -1.341 174.588 176.000 -0.118 0.000 0.961 214 Q CA -0.436 55.290 55.803 -0.129 0.000 0.882 214 Q CB 1.479 30.191 28.738 -0.043 0.000 1.264 214 Q HN 0.723 nan 8.270 nan 0.000 0.446 215 V N 3.927 123.759 119.914 -0.137 0.000 2.444 215 V HA 0.269 4.410 4.120 0.034 0.000 0.294 215 V C -0.599 175.424 176.094 -0.119 0.000 1.022 215 V CA -0.828 61.394 62.300 -0.131 0.000 0.850 215 V CB 1.639 33.358 31.823 -0.173 0.000 0.992 215 V HN 0.769 nan 8.190 nan 0.000 0.426 216 Q N 3.463 123.196 119.800 -0.113 0.000 2.256 216 Q HA 0.559 4.919 4.340 0.034 0.000 0.254 216 Q C -1.438 174.429 176.000 -0.221 0.000 0.916 216 Q CA -0.108 55.575 55.803 -0.199 0.000 0.932 216 Q CB 1.411 30.012 28.738 -0.228 0.000 1.207 216 Q HN 0.616 nan 8.270 nan 0.000 0.426 217 F N 3.755 123.442 119.950 -0.438 0.000 2.508 217 F HA 0.509 5.044 4.527 0.014 0.000 0.325 217 F C -1.658 173.840 175.800 -0.504 0.000 1.090 217 F CA -0.853 56.941 58.000 -0.343 0.000 0.945 217 F CB 1.182 40.067 39.000 -0.193 0.000 1.156 217 F HN 0.572 nan 8.300 nan 0.000 0.463 218 Y N 4.478 124.237 120.300 -0.901 0.000 2.464 218 Y HA 0.580 5.133 4.550 0.004 0.000 0.326 218 Y C 0.512 175.844 175.900 -0.947 0.000 0.969 218 Y CA -0.434 57.261 58.100 -0.675 0.000 1.270 218 Y CB 1.227 39.434 38.460 -0.422 0.000 1.103 218 Y HN 0.747 nan 8.280 nan 0.000 0.491 219 G N 2.018 110.588 108.800 -0.384 0.000 3.234 219 G HA2 0.565 4.546 3.960 0.034 0.000 0.159 219 G HA3 0.565 4.546 3.960 0.034 0.000 0.159 219 G C -0.470 174.374 174.900 -0.094 0.000 1.175 219 G CA -0.977 44.031 45.100 -0.154 0.000 0.900 219 G HN 0.399 nan 8.290 nan 0.000 0.621 220 L N 0.402 121.586 121.223 -0.066 0.000 2.475 220 L HA 0.472 4.832 4.340 0.034 0.000 0.250 220 L C 1.037 177.881 176.870 -0.043 0.000 1.224 220 L CA -0.201 54.596 54.840 -0.072 0.000 0.821 220 L CB 1.137 43.127 42.059 -0.116 0.000 1.141 220 L HN 0.721 nan 8.230 nan 0.000 0.494 221 S N -1.962 113.724 115.700 -0.024 0.000 2.998 221 S HA 0.207 4.698 4.470 0.034 0.000 0.323 221 S C 0.586 175.189 174.600 0.005 0.000 1.141 221 S CA -0.675 57.521 58.200 -0.006 0.000 0.873 221 S CB 1.290 64.491 63.200 0.001 0.000 1.315 221 S HN 0.648 nan 8.310 nan 0.000 0.637 222 E N 0.980 121.186 120.200 0.010 0.000 2.023 222 E HA -0.241 4.130 4.350 0.034 0.000 0.196 222 E C 1.467 178.079 176.600 0.020 0.000 1.003 222 E CA 1.885 58.294 56.400 0.016 0.000 0.809 222 E CB -0.477 29.231 29.700 0.013 0.000 0.755 222 E HN 0.580 nan 8.360 nan 0.000 0.449 223 N N 1.596 120.305 118.700 0.014 0.000 2.104 223 N HA -0.110 4.651 4.740 0.034 0.000 0.190 223 N C -0.053 175.472 175.510 0.026 0.000 1.024 223 N CA 1.033 54.092 53.050 0.015 0.000 0.853 223 N CB -0.379 38.111 38.487 0.005 0.000 1.008 223 N HN 0.222 nan 8.380 nan 0.000 0.424 224 D N 1.311 121.727 120.400 0.028 0.000 2.525 224 D HA -0.080 4.581 4.640 0.034 0.000 0.235 224 D C 0.167 176.517 176.300 0.084 0.000 1.137 224 D CA 0.651 54.680 54.000 0.048 0.000 0.868 224 D CB 0.574 41.393 40.800 0.031 0.000 1.180 224 D HN 0.285 nan 8.370 nan 0.000 0.465 225 E N 2.481 122.746 120.200 0.109 0.000 2.133 225 E HA 0.162 4.532 4.350 0.034 0.000 0.274 225 E C -1.143 175.605 176.600 0.245 0.000 0.930 225 E CA -0.746 55.733 56.400 0.131 0.000 0.770 225 E CB 1.211 30.956 29.700 0.074 0.000 1.104 225 E HN 0.513 nan 8.360 nan 0.000 0.403 226 W N 6.455 127.747 121.300 -0.012 0.000 2.413 226 W HA 0.202 4.887 4.660 0.041 0.000 0.308 226 W C -0.968 175.543 176.519 -0.015 0.000 0.997 226 W CA -0.756 56.579 57.345 -0.017 0.000 1.447 226 W CB 1.373 30.823 29.460 -0.016 0.000 1.263 226 W HN 0.525 nan 8.180 nan 0.000 0.416 227 T N 2.284 116.581 114.554 -0.429 0.000 3.355 227 T HA 0.398 4.769 4.350 0.034 0.000 0.376 227 T C -0.233 174.077 174.700 -0.650 0.000 1.683 227 T CA -0.290 61.557 62.100 -0.420 0.000 1.269 227 T CB 1.070 69.806 68.868 -0.219 0.000 1.158 227 T HN 0.367 nan 8.240 nan 0.000 0.703 228 Q N 0.755 120.042 119.800 -0.854 0.000 2.687 228 Q HA 0.348 4.708 4.340 0.034 0.000 0.305 228 Q C 0.078 175.889 176.000 -0.314 0.000 1.006 228 Q CA -0.726 54.673 55.803 -0.674 0.000 0.763 228 Q CB 2.100 30.212 28.738 -1.043 0.000 1.506 228 Q HN 0.286 nan 8.270 nan 0.000 0.459 229 D N 0.675 120.985 120.400 -0.150 0.000 2.084 229 D HA -0.067 4.594 4.640 0.034 0.000 0.196 229 D C 0.604 176.939 176.300 0.058 0.000 0.985 229 D CA 1.095 55.075 54.000 -0.032 0.000 0.826 229 D CB 0.282 41.078 40.800 -0.006 0.000 0.978 229 D HN 0.385 nan 8.370 nan 0.000 0.456 230 R N 0.494 121.080 120.500 0.144 0.000 2.801 230 R HA 0.473 4.834 4.340 0.034 0.000 0.273 230 R C 0.187 176.699 176.300 0.353 0.000 1.080 230 R CA -0.483 55.758 56.100 0.235 0.000 1.197 230 R CB 0.327 30.797 30.300 0.284 0.000 1.109 230 R HN -0.092 nan 8.270 nan 0.000 0.535 231 A N 1.161 124.129 122.820 0.246 0.000 2.425 231 A HA 0.083 4.423 4.320 0.034 0.000 0.242 231 A C -0.051 177.620 177.584 0.145 0.000 1.077 231 A CA -0.336 51.819 52.037 0.197 0.000 0.781 231 A CB 0.164 19.217 19.000 0.088 0.000 1.020 231 A HN 0.743 nan 8.150 nan 0.000 0.494 232 K N 2.241 122.664 120.400 0.039 0.000 2.412 232 K HA 0.149 4.489 4.320 0.034 0.000 0.284 232 K C -1.981 174.407 176.600 -0.354 0.000 1.046 232 K CA -1.376 54.709 56.287 -0.336 0.000 0.999 232 K CB 0.438 32.888 32.500 -0.082 0.000 0.941 232 K HN 0.396 nan 8.250 nan 0.000 0.474 233 P HA -0.026 nan 4.420 nan 0.000 0.238 233 P C -0.072 177.165 177.300 -0.104 0.000 1.714 233 P CA -0.160 62.761 63.100 -0.299 0.000 0.908 233 P CB -0.526 30.931 31.700 -0.404 0.000 1.893 234 V N -2.313 117.547 119.914 -0.090 0.000 3.185 234 V HA 0.223 4.363 4.120 0.034 0.000 0.305 234 V C 0.705 176.821 176.094 0.036 0.000 1.090 234 V CA -0.321 61.961 62.300 -0.031 0.000 1.107 234 V CB -0.632 31.169 31.823 -0.036 0.000 1.061 234 V HN 0.063 nan 8.190 nan 0.000 0.480 235 T N 4.730 119.282 114.554 -0.003 0.000 2.792 235 T HA 0.302 4.673 4.350 0.034 0.000 0.286 235 T C 0.089 174.746 174.700 -0.071 0.000 0.970 235 T CA 0.375 62.439 62.100 -0.060 0.000 1.187 235 T CB -0.632 68.200 68.868 -0.060 0.000 0.915 235 T HN 1.002 nan 8.240 nan 0.000 0.529 236 Q N 2.642 122.400 119.800 -0.071 0.000 2.626 236 Q HA 0.662 5.022 4.340 0.034 0.000 0.300 236 Q C -1.546 174.388 176.000 -0.110 0.000 0.988 236 Q CA -1.170 54.589 55.803 -0.072 0.000 0.761 236 Q CB 1.493 30.212 28.738 -0.032 0.000 1.494 236 Q HN 0.495 nan 8.270 nan 0.000 0.439 237 I N 1.375 121.882 120.570 -0.105 0.000 2.382 237 I HA 0.419 4.610 4.170 0.034 0.000 0.286 237 I C -0.932 175.119 176.117 -0.110 0.000 1.002 237 I CA -1.043 60.185 61.300 -0.121 0.000 1.135 237 I CB 2.004 39.922 38.000 -0.136 0.000 1.288 237 I HN 0.339 nan 8.210 nan 0.000 0.448 238 V N 5.042 124.888 119.914 -0.112 0.000 2.459 238 V HA 0.543 4.684 4.120 0.034 0.000 0.295 238 V C -0.039 175.981 176.094 -0.124 0.000 1.029 238 V CA -0.304 61.931 62.300 -0.107 0.000 0.874 238 V CB 1.683 33.444 31.823 -0.103 0.000 0.985 238 V HN 0.786 nan 8.190 nan 0.000 0.438 239 S N 2.449 118.079 115.700 -0.117 0.000 2.599 239 S HA 0.934 5.424 4.470 0.034 0.000 0.294 239 S C -0.422 174.114 174.600 -0.106 0.000 1.094 239 S CA -0.585 57.534 58.200 -0.135 0.000 0.931 239 S CB 2.086 65.192 63.200 -0.156 0.000 1.093 239 S HN 1.140 nan 8.310 nan 0.000 0.488 240 A N 1.899 124.647 122.820 -0.120 0.000 2.408 240 A HA 0.688 5.029 4.320 0.034 0.000 0.295 240 A C -0.654 176.871 177.584 -0.099 0.000 1.040 240 A CA -0.837 51.146 52.037 -0.089 0.000 0.707 240 A CB 0.901 19.855 19.000 -0.077 0.000 1.235 240 A HN 0.829 nan 8.150 nan 0.000 0.418 241 E N 1.495 121.643 120.200 -0.088 0.000 2.249 241 E HA 0.878 5.248 4.350 0.034 0.000 0.263 241 E C -0.326 176.192 176.600 -0.138 0.000 0.950 241 E CA -0.936 55.349 56.400 -0.192 0.000 0.827 241 E CB 2.146 31.706 29.700 -0.234 0.000 1.220 241 E HN 1.136 nan 8.360 nan 0.000 0.411 242 A N 0.857 123.537 122.820 -0.234 0.000 2.606 242 A HA 0.589 4.929 4.320 0.034 0.000 0.293 242 A C -2.093 175.464 177.584 -0.046 0.000 1.082 242 A CA -0.964 51.079 52.037 0.010 0.000 0.685 242 A CB 0.734 19.863 19.000 0.215 0.000 1.284 242 A HN 0.631 nan 8.150 nan 0.000 0.408 243 W N 0.243 121.739 121.300 0.327 0.000 2.736 243 W HA 0.615 5.299 4.660 0.040 0.000 0.355 243 W C 0.842 177.447 176.519 0.145 0.000 1.102 243 W CA -0.081 57.434 57.345 0.282 0.000 1.164 243 W CB 1.098 30.647 29.460 0.149 0.000 1.422 243 W HN 1.071 nan 8.180 nan 0.000 0.572 244 G N 0.910 109.855 108.800 0.241 0.000 2.594 244 G HA2 0.367 4.347 3.960 0.034 0.000 0.243 244 G HA3 0.367 4.347 3.960 0.034 0.000 0.243 244 G C -0.999 173.543 174.900 -0.596 0.000 1.229 244 G CA -0.665 44.196 45.100 -0.400 0.000 0.843 244 G HN 0.464 nan 8.290 nan 0.000 0.578 245 R N 0.891 120.757 120.500 -1.057 0.000 2.360 245 R HA 0.546 4.906 4.340 0.034 0.000 0.318 245 R C 0.433 176.492 176.300 -0.400 0.000 0.950 245 R CA -0.560 55.184 56.100 -0.592 0.000 0.837 245 R CB 1.010 31.010 30.300 -0.500 0.000 1.165 245 R HN 0.715 nan 8.270 nan 0.000 0.458 246 A N 3.190 125.878 122.820 -0.220 0.000 2.492 246 A HA 0.034 4.374 4.320 0.034 0.000 0.236 246 A C -0.131 177.393 177.584 -0.100 0.000 1.078 246 A CA 0.043 51.995 52.037 -0.142 0.000 0.773 246 A CB 0.287 19.230 19.000 -0.095 0.000 1.023 246 A HN 0.841 nan 8.150 nan 0.000 0.504 247 D N 0.000 120.361 120.400 -0.065 0.000 6.856 247 D HA 0.000 4.660 4.640 0.034 0.000 0.175 247 D CA 0.000 53.982 54.000 -0.029 0.000 0.868 247 D CB 0.000 40.792 40.800 -0.013 0.000 0.688 247 D HN 0.000 nan 8.370 nan 0.000 0.683