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 2ckb_1_I DATA FIRST_RESID 1 DATA SEQUENCE GPHSLRYFVT AVSRPGLGEP RYMEVGYVDD TEFVRFDSDA ENPRYEPRAR DATA SEQUENCE WMEQEGPEYW ERETQKAKGN EQSFRVDLRT LLGYYNQSKG GSHTIQVISG DATA SEQUENCE CEVGSDGRLL RGYQQYAYDG CDYIALNEDL KTWTAADMAA LITKHKWEQA DATA SEQUENCE GEAERLRAYL EGTCVEWLRR YLKNGNATLL RTDSPKAHVT HHSRPEDKVT DATA SEQUENCE LRCWALGFYP ADITLTWQLN GEELIQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQYYTCH VYHQGLPEPL TLRW 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.591 174.900 -0.515 0.000 0.946 1 G CA 0.000 44.954 45.100 -0.243 0.000 0.502 2 P HA 0.213 nan 4.420 nan 0.000 0.269 2 P C -0.590 176.358 177.300 -0.585 0.000 1.211 2 P CA 0.299 63.208 63.100 -0.318 0.000 0.781 2 P CB 0.313 31.918 31.700 -0.158 0.000 0.877 3 H N -1.488 117.578 119.070 -0.006 0.000 3.016 3 H HA 0.535 5.091 4.556 -0.000 0.000 0.362 3 H C -0.429 174.915 175.328 0.026 0.000 1.233 3 H CA -0.542 55.507 56.048 0.002 0.000 1.124 3 H CB 2.006 31.760 29.762 -0.013 0.000 1.850 3 H HN 0.471 nan 8.280 nan 0.000 0.549 4 S N 0.966 116.775 115.700 0.182 0.000 2.697 4 S HA 0.696 5.166 4.470 -0.000 0.000 0.289 4 S C -1.343 173.339 174.600 0.135 0.000 1.149 4 S CA -0.873 57.420 58.200 0.155 0.000 0.850 4 S CB 2.197 65.504 63.200 0.178 0.000 1.151 4 S HN 0.535 nan 8.310 nan 0.000 0.491 5 L N 1.355 122.666 121.223 0.148 0.000 2.564 5 L HA 0.499 4.839 4.340 -0.000 0.000 0.259 5 L C -0.973 175.991 176.870 0.157 0.000 1.101 5 L CA -0.286 54.621 54.840 0.113 0.000 0.900 5 L CB 0.893 43.032 42.059 0.133 0.000 1.110 5 L HN 0.807 nan 8.230 nan 0.000 0.468 6 R N 1.958 122.572 120.500 0.189 0.000 2.643 6 R HA 0.622 4.962 4.340 -0.000 0.000 0.272 6 R C -1.639 174.757 176.300 0.160 0.000 0.995 6 R CA -0.604 55.614 56.100 0.196 0.000 1.032 6 R CB 1.960 32.340 30.300 0.132 0.000 1.126 6 R HN 0.240 nan 8.270 nan 0.000 0.505 7 Y N 0.707 121.152 120.300 0.241 0.000 2.391 7 Y HA 0.381 4.931 4.550 -0.000 0.000 0.341 7 Y C -0.887 175.076 175.900 0.104 0.000 0.965 7 Y CA -0.703 57.563 58.100 0.276 0.000 1.067 7 Y CB 1.407 40.037 38.460 0.283 0.000 1.199 7 Y HN 0.396 nan 8.280 nan 0.000 0.450 8 F N 3.216 123.338 119.950 0.286 0.000 2.402 8 F HA 0.624 5.151 4.527 -0.000 0.000 0.355 8 F C -0.516 175.301 175.800 0.029 0.000 1.123 8 F CA -0.993 57.092 58.000 0.142 0.000 1.021 8 F CB 1.146 40.243 39.000 0.161 0.000 1.160 8 F HN 0.047 nan 8.300 nan 0.000 0.451 9 V N 2.254 122.205 119.914 0.062 0.000 2.628 9 V HA 0.737 4.857 4.120 -0.000 0.000 0.306 9 V C -0.322 175.583 176.094 -0.314 0.000 1.045 9 V CA -0.600 61.591 62.300 -0.182 0.000 0.905 9 V CB 2.153 33.854 31.823 -0.202 0.000 0.997 9 V HN 0.742 nan 8.190 nan 0.000 0.436 10 T N 2.887 117.174 114.554 -0.445 0.000 3.172 10 T HA 0.706 5.056 4.350 -0.000 0.000 0.320 10 T C -0.705 173.813 174.700 -0.304 0.000 1.085 10 T CA -0.292 61.612 62.100 -0.328 0.000 1.052 10 T CB 1.639 70.412 68.868 -0.158 0.000 1.107 10 T HN 1.059 nan 8.240 nan 0.000 0.458 11 A N 2.361 125.081 122.820 -0.167 0.000 2.356 11 A HA 0.875 5.194 4.320 -0.000 0.000 0.310 11 A C -0.840 176.788 177.584 0.074 0.000 1.075 11 A CA -0.812 51.262 52.037 0.062 0.000 0.746 11 A CB 1.514 20.651 19.000 0.228 0.000 1.221 11 A HN 0.833 nan 8.150 nan 0.000 0.443 12 V N 3.532 123.497 119.914 0.086 0.000 2.483 12 V HA 0.660 4.780 4.120 -0.000 0.000 0.297 12 V C 0.037 176.183 176.094 0.087 0.000 1.027 12 V CA 0.017 62.370 62.300 0.088 0.000 0.855 12 V CB 1.693 33.547 31.823 0.050 0.000 0.995 12 V HN 1.357 nan 8.190 nan 0.000 0.424 13 S N 6.495 122.257 115.700 0.103 0.000 2.528 13 S HA 0.583 5.053 4.470 -0.000 0.000 0.277 13 S C -0.083 174.534 174.600 0.029 0.000 1.297 13 S CA -0.624 57.616 58.200 0.067 0.000 1.052 13 S CB 0.645 63.887 63.200 0.071 0.000 0.917 13 S HN 0.941 nan 8.310 nan 0.000 0.492 14 R N 2.028 122.537 120.500 0.016 0.000 2.477 14 R HA 0.399 4.739 4.340 -0.000 0.000 0.285 14 R C -2.955 173.340 176.300 -0.008 0.000 1.415 14 R CA -1.929 54.170 56.100 -0.001 0.000 1.446 14 R CB 0.079 30.380 30.300 0.001 0.000 1.110 14 R HN 0.406 nan 8.270 nan 0.000 0.590 15 P HA -0.049 nan 4.420 nan 0.000 0.261 15 P C 0.792 178.081 177.300 -0.017 0.000 1.183 15 P CA 1.409 64.496 63.100 -0.022 0.000 0.761 15 P CB 1.179 32.856 31.700 -0.040 0.000 0.785 16 G N 3.498 112.290 108.800 -0.012 0.000 2.812 16 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.219 16 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.219 16 G C 0.743 175.637 174.900 -0.010 0.000 1.275 16 G CA 0.132 45.225 45.100 -0.011 0.000 0.769 16 G HN 0.487 nan 8.290 nan 0.000 0.527 17 L N 2.348 123.565 121.223 -0.010 0.000 2.693 17 L HA 0.465 4.805 4.340 -0.000 0.000 0.242 17 L C 1.726 178.591 176.870 -0.008 0.000 1.157 17 L CA 0.692 55.526 54.840 -0.010 0.000 0.929 17 L CB -1.116 40.936 42.059 -0.011 0.000 1.103 17 L HN 1.443 nan 8.230 nan 0.000 0.430 18 G N 0.449 109.245 108.800 -0.006 0.000 2.443 18 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.209 18 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.209 18 G C -0.687 174.214 174.900 0.002 0.000 1.176 18 G CA -0.709 44.389 45.100 -0.004 0.000 1.074 18 G HN 0.283 nan 8.290 nan 0.000 0.577 19 E N 2.506 122.709 120.200 0.005 0.000 2.277 19 E HA 0.506 4.856 4.350 -0.000 0.000 0.274 19 E C -2.091 174.526 176.600 0.027 0.000 1.022 19 E CA -1.432 54.977 56.400 0.015 0.000 0.853 19 E CB 1.271 30.978 29.700 0.012 0.000 1.086 19 E HN 0.441 nan 8.360 nan 0.000 0.397 20 P HA -0.123 nan 4.420 nan 0.000 0.266 20 P C -0.629 176.720 177.300 0.082 0.000 1.186 20 P CA 0.275 63.416 63.100 0.068 0.000 0.767 20 P CB 0.549 32.309 31.700 0.100 0.000 0.820 21 R N 2.161 122.703 120.500 0.069 0.000 2.390 21 R HA 0.306 4.646 4.340 -0.000 0.000 0.291 21 R C -1.086 175.293 176.300 0.132 0.000 1.070 21 R CA -0.306 55.831 56.100 0.061 0.000 1.014 21 R CB 0.117 30.423 30.300 0.010 0.000 1.007 21 R HN 0.536 nan 8.270 nan 0.000 0.466 22 Y N 5.776 126.075 120.300 -0.001 0.000 2.492 22 Y HA 0.481 5.031 4.550 -0.000 0.000 0.346 22 Y C -1.237 174.698 175.900 0.058 0.000 0.997 22 Y CA -0.939 57.185 58.100 0.039 0.000 1.025 22 Y CB 1.622 40.153 38.460 0.117 0.000 1.263 22 Y HN 0.661 nan 8.280 nan 0.000 0.454 23 M N 4.302 123.596 119.600 -0.511 0.000 2.523 23 M HA 0.488 4.968 4.480 -0.000 0.000 0.287 23 M C -2.366 173.704 176.300 -0.383 0.000 1.160 23 M CA -0.784 54.365 55.300 -0.252 0.000 0.902 23 M CB 2.669 35.163 32.600 -0.176 0.000 1.752 23 M HN 0.623 nan 8.290 nan 0.000 0.504 24 E N 1.636 121.742 120.200 -0.156 0.000 2.288 24 E HA 0.822 5.172 4.350 -0.000 0.000 0.268 24 E C -1.458 175.139 176.600 -0.006 0.000 0.885 24 E CA -1.191 55.169 56.400 -0.068 0.000 0.767 24 E CB 3.209 32.926 29.700 0.029 0.000 1.220 24 E HN 0.514 nan 8.360 nan 0.000 0.427 25 V N 1.037 120.986 119.914 0.058 0.000 2.604 25 V HA 0.624 4.744 4.120 -0.000 0.000 0.305 25 V C 0.205 176.236 176.094 -0.106 0.000 1.043 25 V CA -0.710 61.508 62.300 -0.137 0.000 0.888 25 V CB 1.987 33.614 31.823 -0.326 0.000 0.995 25 V HN 0.842 nan 8.190 nan 0.000 0.429 26 G N 2.442 111.026 108.800 -0.361 0.000 2.343 26 G HA2 0.622 4.582 3.960 -0.000 0.000 0.319 26 G HA3 0.622 4.582 3.960 -0.000 0.000 0.319 26 G C -1.656 173.180 174.900 -0.107 0.000 1.126 26 G CA -0.213 44.608 45.100 -0.464 0.000 0.889 26 G HN 0.494 nan 8.290 nan 0.000 0.457 27 Y N 1.678 122.274 120.300 0.493 0.000 2.349 27 Y HA 0.316 4.866 4.550 -0.000 0.000 0.324 27 Y C 0.141 176.138 175.900 0.162 0.000 1.005 27 Y CA -1.114 57.235 58.100 0.414 0.000 1.240 27 Y CB 2.167 40.816 38.460 0.316 0.000 1.117 27 Y HN 0.514 nan 8.280 nan 0.000 0.463 28 V N 1.148 121.104 119.914 0.070 0.000 2.353 28 V HA 0.525 4.645 4.120 -0.000 0.000 0.264 28 V C -0.079 176.077 176.094 0.103 0.000 1.049 28 V CA -0.665 61.564 62.300 -0.117 0.000 0.896 28 V CB 0.114 31.739 31.823 -0.330 0.000 1.025 28 V HN 0.861 nan 8.190 nan 0.000 0.475 29 D N 3.579 124.061 120.400 0.137 0.000 4.380 29 D HA -0.230 4.410 4.640 -0.000 0.000 0.138 29 D C 0.372 176.755 176.300 0.138 0.000 0.807 29 D CA 1.727 55.808 54.000 0.136 0.000 1.062 29 D CB -0.980 39.893 40.800 0.122 0.000 0.585 29 D HN 0.810 nan 8.370 nan 0.000 0.584 30 D N -0.683 119.781 120.400 0.106 0.000 2.501 30 D HA 0.282 4.922 4.640 -0.000 0.000 0.224 30 D C -0.777 175.596 176.300 0.123 0.000 1.202 30 D CA 0.182 54.201 54.000 0.031 0.000 0.829 30 D CB 0.610 41.401 40.800 -0.015 0.000 1.023 30 D HN 0.065 nan 8.370 nan 0.000 0.499 31 T N 0.260 114.981 114.554 0.279 0.000 2.909 31 T HA 0.187 4.537 4.350 -0.000 0.000 0.286 31 T C -0.037 175.032 174.700 0.614 0.000 1.002 31 T CA -0.476 61.859 62.100 0.391 0.000 1.074 31 T CB 1.809 70.910 68.868 0.389 0.000 0.984 31 T HN -0.032 nan 8.240 nan 0.000 0.495 32 E N 1.802 122.331 120.200 0.549 0.000 2.152 32 E HA 0.226 4.576 4.350 -0.000 0.000 0.285 32 E C -0.013 176.751 176.600 0.274 0.000 1.043 32 E CA -0.399 56.238 56.400 0.394 0.000 0.839 32 E CB 0.295 30.136 29.700 0.234 0.000 1.069 32 E HN 0.671 nan 8.360 nan 0.000 0.399 33 F N 4.221 124.151 119.950 -0.034 0.000 2.720 33 F HA 0.263 4.790 4.527 -0.000 0.000 0.301 33 F C -0.370 175.360 175.800 -0.117 0.000 1.103 33 F CA -0.363 57.562 58.000 -0.126 0.000 1.291 33 F CB 0.397 39.319 39.000 -0.130 0.000 1.086 33 F HN 0.062 nan 8.300 nan 0.000 0.592 34 V N -0.145 119.442 119.914 -0.545 0.000 2.971 34 V HA 0.638 4.758 4.120 -0.000 0.000 0.281 34 V C -0.866 175.079 176.094 -0.248 0.000 1.470 34 V CA -1.240 60.845 62.300 -0.359 0.000 0.966 34 V CB 1.145 32.719 31.823 -0.415 0.000 1.156 34 V HN 0.674 nan 8.190 nan 0.000 0.441 35 R N 2.998 123.404 120.500 -0.157 0.000 2.831 35 R HA 0.958 5.298 4.340 -0.000 0.000 0.266 35 R C -2.021 174.082 176.300 -0.328 0.000 1.051 35 R CA -0.793 55.176 56.100 -0.218 0.000 0.943 35 R CB 2.418 32.593 30.300 -0.209 0.000 1.228 35 R HN 1.349 nan 8.270 nan 0.000 0.467 36 F N 0.688 120.304 119.950 -0.556 0.000 2.628 36 F HA 0.492 5.019 4.527 -0.000 0.000 0.309 36 F C -2.063 173.546 175.800 -0.319 0.000 1.108 36 F CA -0.656 57.003 58.000 -0.567 0.000 0.971 36 F CB 2.495 40.906 39.000 -0.983 0.000 1.279 36 F HN 0.686 nan 8.300 nan 0.000 0.441 37 D N 2.626 122.479 120.400 -0.912 0.000 2.780 37 D HA 0.260 4.900 4.640 -0.000 0.000 0.242 37 D C 0.191 175.996 176.300 -0.824 0.000 1.135 37 D CA -0.075 53.532 54.000 -0.656 0.000 0.859 37 D CB 2.603 43.176 40.800 -0.377 0.000 1.530 37 D HN 0.653 nan 8.370 nan 0.000 0.493 38 S N 2.228 117.659 115.700 -0.449 0.000 2.371 38 S HA -0.144 4.326 4.470 -0.000 0.000 0.224 38 S C 0.909 175.379 174.600 -0.216 0.000 1.029 38 S CA 0.751 58.787 58.200 -0.273 0.000 0.978 38 S CB -0.046 63.140 63.200 -0.022 0.000 0.833 38 S HN 0.445 nan 8.310 nan 0.000 0.466 39 D N 2.744 123.038 120.400 -0.177 0.000 2.348 39 D HA 0.428 5.068 4.640 -0.000 0.000 0.248 39 D C 0.520 176.727 176.300 -0.155 0.000 1.142 39 D CA 0.328 54.248 54.000 -0.134 0.000 0.904 39 D CB -0.442 40.297 40.800 -0.102 0.000 0.901 39 D HN 0.578 nan 8.370 nan 0.000 0.523 40 A N 0.359 123.047 122.820 -0.219 0.000 2.386 40 A HA 0.096 4.416 4.320 -0.000 0.000 0.248 40 A C 1.364 178.859 177.584 -0.147 0.000 1.082 40 A CA -0.319 51.595 52.037 -0.206 0.000 0.789 40 A CB 0.602 19.428 19.000 -0.289 0.000 1.025 40 A HN 0.085 nan 8.150 nan 0.000 0.490 41 E N 0.967 121.096 120.200 -0.119 0.000 2.012 41 E HA -0.187 4.163 4.350 -0.000 0.000 0.197 41 E C 0.695 177.246 176.600 -0.082 0.000 1.007 41 E CA 1.442 57.789 56.400 -0.088 0.000 0.816 41 E CB -0.003 29.650 29.700 -0.078 0.000 0.762 41 E HN 0.785 nan 8.360 nan 0.000 0.451 42 N N 1.329 119.977 118.700 -0.087 0.000 2.816 42 N HA 0.155 4.895 4.740 -0.000 0.000 0.236 42 N C -2.731 172.732 175.510 -0.078 0.000 1.076 42 N CA -1.840 51.170 53.050 -0.066 0.000 0.902 42 N CB 0.812 39.266 38.487 -0.055 0.000 1.149 42 N HN -0.199 nan 8.380 nan 0.000 0.506 43 P HA -0.059 nan 4.420 nan 0.000 0.258 43 P C -0.936 176.401 177.300 0.060 0.000 1.172 43 P CA 0.646 63.680 63.100 -0.109 0.000 0.762 43 P CB 0.283 31.943 31.700 -0.067 0.000 0.764 44 R N 3.003 123.559 120.500 0.093 0.000 2.728 44 R HA 0.215 4.555 4.340 -0.000 0.000 0.259 44 R C -1.348 175.105 176.300 0.254 0.000 1.057 44 R CA -0.751 55.477 56.100 0.215 0.000 0.908 44 R CB 0.592 30.935 30.300 0.072 0.000 1.259 44 R HN 0.193 nan 8.270 nan 0.000 0.472 45 Y N 2.112 122.565 120.300 0.256 0.000 2.620 45 Y HA 0.039 4.589 4.550 -0.000 0.000 0.330 45 Y C -0.051 175.881 175.900 0.054 0.000 1.186 45 Y CA 1.176 59.392 58.100 0.194 0.000 1.467 45 Y CB 0.815 39.335 38.460 0.100 0.000 1.262 45 Y HN 0.451 nan 8.280 nan 0.000 0.550 46 E N 6.214 126.439 120.200 0.043 0.000 2.187 46 E HA 0.301 4.651 4.350 -0.000 0.000 0.268 46 E C -2.727 173.820 176.600 -0.088 0.000 0.896 46 E CA -2.494 53.823 56.400 -0.137 0.000 0.766 46 E CB 1.034 30.630 29.700 -0.174 0.000 1.142 46 E HN 0.268 nan 8.360 nan 0.000 0.408 47 P HA 0.044 nan 4.420 nan 0.000 0.269 47 P C -0.392 176.839 177.300 -0.115 0.000 1.252 47 P CA -0.277 62.784 63.100 -0.065 0.000 0.780 47 P CB 0.508 32.096 31.700 -0.188 0.000 0.829 48 R N 2.355 122.793 120.500 -0.104 0.000 2.978 48 R HA 0.576 4.916 4.340 -0.000 0.000 0.298 48 R C 0.241 176.474 176.300 -0.113 0.000 1.296 48 R CA -0.453 55.587 56.100 -0.100 0.000 1.181 48 R CB -0.154 30.098 30.300 -0.079 0.000 1.348 48 R HN 0.489 nan 8.270 nan 0.000 0.585 49 A N -0.192 122.501 122.820 -0.211 0.000 2.583 49 A HA 0.380 4.700 4.320 -0.000 0.000 0.298 49 A C 0.454 177.850 177.584 -0.313 0.000 1.055 49 A CA -0.738 51.112 52.037 -0.311 0.000 0.714 49 A CB 1.283 19.865 19.000 -0.696 0.000 1.277 49 A HN 0.102 nan 8.150 nan 0.000 0.406 50 R N 1.538 121.979 120.500 -0.098 0.000 2.103 50 R HA -0.153 4.187 4.340 -0.000 0.000 0.234 50 R C 2.087 178.436 176.300 0.082 0.000 1.132 50 R CA 3.188 59.306 56.100 0.029 0.000 0.925 50 R CB -0.456 29.923 30.300 0.132 0.000 0.842 50 R HN 1.008 nan 8.270 nan 0.000 0.430 51 W N -0.567 120.825 121.300 0.153 0.000 2.321 51 W HA -0.244 4.416 4.660 -0.000 0.000 0.285 51 W C 1.074 177.729 176.519 0.227 0.000 1.213 51 W CA 0.622 58.068 57.345 0.167 0.000 1.205 51 W CB -0.969 28.581 29.460 0.150 0.000 1.134 51 W HN 0.105 nan 8.180 nan 0.000 0.549 52 M N 1.315 120.818 119.600 -0.161 0.000 2.706 52 M HA -0.106 4.374 4.480 -0.000 0.000 0.251 52 M C 1.656 178.176 176.300 0.367 0.000 1.070 52 M CA 1.165 56.503 55.300 0.064 0.000 1.073 52 M CB -0.837 31.711 32.600 -0.086 0.000 1.449 52 M HN 0.213 nan 8.290 nan 0.000 0.531 53 E N 0.338 120.710 120.200 0.286 0.000 2.204 53 E HA -0.187 4.162 4.350 -0.000 0.000 0.194 53 E C 1.471 178.268 176.600 0.328 0.000 0.989 53 E CA 0.814 57.395 56.400 0.302 0.000 0.824 53 E CB 0.064 29.884 29.700 0.201 0.000 0.756 53 E HN 0.635 nan 8.360 nan 0.000 0.477 54 Q N 0.482 120.468 119.800 0.310 0.000 2.515 54 Q HA -0.017 4.323 4.340 -0.000 0.000 0.212 54 Q C -0.017 176.121 176.000 0.230 0.000 0.970 54 Q CA 0.433 56.388 55.803 0.255 0.000 0.941 54 Q CB 0.198 29.083 28.738 0.245 0.000 0.998 54 Q HN 0.077 nan 8.270 nan 0.000 0.518 55 E N 1.151 121.512 120.200 0.268 0.000 2.200 55 E HA 0.239 4.589 4.350 -0.000 0.000 0.283 55 E C 0.052 176.739 176.600 0.145 0.000 1.015 55 E CA -0.181 56.290 56.400 0.117 0.000 0.819 55 E CB 1.309 30.991 29.700 -0.030 0.000 1.081 55 E HN 0.210 nan 8.360 nan 0.000 0.397 56 G N 3.914 112.769 108.800 0.092 0.000 2.630 56 G HA2 0.029 3.989 3.960 -0.000 0.000 0.236 56 G HA3 0.029 3.989 3.960 -0.000 0.000 0.236 56 G C -1.299 173.698 174.900 0.163 0.000 1.248 56 G CA -0.814 44.374 45.100 0.148 0.000 0.844 56 G HN 0.343 nan 8.290 nan 0.000 0.588 57 P HA -0.129 nan 4.420 nan 0.000 0.219 57 P C 1.203 178.666 177.300 0.272 0.000 1.146 57 P CA 1.154 64.525 63.100 0.452 0.000 0.808 57 P CB 0.363 32.229 31.700 0.277 0.000 0.779 58 E N -1.120 119.175 120.200 0.158 0.000 2.031 58 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 58 E C 2.089 178.734 176.600 0.073 0.000 0.994 58 E CA 0.778 57.245 56.400 0.111 0.000 0.800 58 E CB -0.518 29.243 29.700 0.101 0.000 0.752 58 E HN 0.085 nan 8.360 nan 0.000 0.447 59 Y N 0.341 120.545 120.300 -0.161 0.000 2.040 59 Y HA -0.302 4.248 4.550 -0.000 0.000 0.275 59 Y C 1.606 177.312 175.900 -0.322 0.000 1.171 59 Y CA 1.954 59.855 58.100 -0.332 0.000 1.123 59 Y CB -1.033 37.065 38.460 -0.603 0.000 0.963 59 Y HN 0.152 nan 8.280 nan 0.000 0.493 60 W N 0.463 121.680 121.300 -0.138 0.000 2.289 60 W HA -0.256 4.404 4.660 -0.000 0.000 0.328 60 W C 2.619 179.052 176.519 -0.143 0.000 1.241 60 W CA 1.373 58.587 57.345 -0.219 0.000 1.221 60 W CB -1.175 28.257 29.460 -0.047 0.000 1.175 60 W HN 0.085 nan 8.180 nan 0.000 0.457 61 E N 0.893 121.215 120.200 0.204 0.000 2.132 61 E HA -0.327 4.023 4.350 -0.000 0.000 0.218 61 E C 2.016 178.635 176.600 0.031 0.000 1.058 61 E CA 2.325 58.793 56.400 0.114 0.000 0.882 61 E CB -0.571 29.192 29.700 0.106 0.000 0.774 61 E HN 0.133 nan 8.360 nan 0.000 0.467 62 R N -0.202 120.290 120.500 -0.013 0.000 2.148 62 R HA -0.194 4.146 4.340 -0.000 0.000 0.230 62 R C 2.338 178.561 176.300 -0.128 0.000 1.120 62 R CA 2.109 58.179 56.100 -0.051 0.000 0.902 62 R CB -0.402 29.884 30.300 -0.023 0.000 0.839 62 R HN 0.274 nan 8.270 nan 0.000 0.431 63 E N -0.171 119.857 120.200 -0.287 0.000 2.171 63 E HA -0.173 4.177 4.350 -0.000 0.000 0.197 63 E C 1.959 178.441 176.600 -0.196 0.000 0.997 63 E CA 1.807 57.944 56.400 -0.439 0.000 0.810 63 E CB -0.375 28.735 29.700 -0.984 0.000 0.738 63 E HN 0.509 nan 8.360 nan 0.000 0.467 64 T N 2.184 116.726 114.554 -0.020 0.000 2.597 64 T HA -0.237 4.113 4.350 -0.000 0.000 0.267 64 T C 1.828 176.536 174.700 0.012 0.000 1.053 64 T CA 1.549 63.726 62.100 0.129 0.000 1.165 64 T CB -0.256 68.697 68.868 0.140 0.000 0.863 64 T HN 0.115 nan 8.240 nan 0.000 0.427 65 Q N 1.133 120.926 119.800 -0.011 0.000 1.956 65 Q HA -0.117 4.223 4.340 -0.000 0.000 0.208 65 Q C 2.408 178.361 176.000 -0.078 0.000 0.998 65 Q CA 1.563 57.347 55.803 -0.032 0.000 0.855 65 Q CB -0.703 28.019 28.738 -0.026 0.000 0.928 65 Q HN 0.504 nan 8.270 nan 0.000 0.418 66 K N 0.061 120.398 120.400 -0.104 0.000 2.163 66 K HA -0.261 4.059 4.320 -0.000 0.000 0.210 66 K C 1.946 178.464 176.600 -0.137 0.000 1.048 66 K CA 1.529 57.739 56.287 -0.129 0.000 0.928 66 K CB -0.134 32.261 32.500 -0.174 0.000 0.716 66 K HN 0.248 nan 8.250 nan 0.000 0.459 67 A N 1.480 124.199 122.820 -0.167 0.000 1.835 67 A HA -0.200 4.120 4.320 -0.000 0.000 0.215 67 A C 1.815 179.231 177.584 -0.280 0.000 1.199 67 A CA 1.877 53.740 52.037 -0.290 0.000 0.615 67 A CB -0.485 18.049 19.000 -0.777 0.000 0.838 67 A HN 0.292 nan 8.150 nan 0.000 0.444 68 K N -0.522 119.745 120.400 -0.222 0.000 2.189 68 K HA -0.198 4.122 4.320 -0.000 0.000 0.207 68 K C 1.999 178.533 176.600 -0.109 0.000 1.046 68 K CA 1.231 57.479 56.287 -0.066 0.000 0.928 68 K CB -0.595 31.915 32.500 0.016 0.000 0.720 68 K HN 0.515 nan 8.250 nan 0.000 0.458 69 G N 2.122 110.853 108.800 -0.116 0.000 2.524 69 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.215 69 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.215 69 G C 1.163 175.966 174.900 -0.161 0.000 1.239 69 G CA 0.978 46.006 45.100 -0.119 0.000 0.798 69 G HN 0.240 nan 8.290 nan 0.000 0.557 70 N N 0.663 119.277 118.700 -0.142 0.000 2.322 70 N HA -0.102 4.638 4.740 -0.000 0.000 0.189 70 N C 1.816 177.089 175.510 -0.395 0.000 1.012 70 N CA 1.283 54.266 53.050 -0.111 0.000 0.880 70 N CB -0.264 38.309 38.487 0.144 0.000 0.967 70 N HN 0.712 nan 8.380 nan 0.000 0.439 71 E N 0.844 120.699 120.200 -0.574 0.000 2.000 71 E HA -0.258 4.092 4.350 -0.000 0.000 0.199 71 E C 1.745 178.074 176.600 -0.451 0.000 1.011 71 E CA 1.295 57.174 56.400 -0.869 0.000 0.836 71 E CB -0.159 29.368 29.700 -0.288 0.000 0.778 71 E HN 0.346 nan 8.360 nan 0.000 0.462 72 Q N -0.126 119.535 119.800 -0.231 0.000 2.500 72 Q HA -0.084 4.256 4.340 -0.000 0.000 0.213 72 Q C 1.927 177.840 176.000 -0.145 0.000 0.974 72 Q CA 0.890 56.609 55.803 -0.140 0.000 0.918 72 Q CB -0.015 28.666 28.738 -0.097 0.000 0.980 72 Q HN 0.188 nan 8.270 nan 0.000 0.505 73 S N -0.830 114.753 115.700 -0.195 0.000 2.355 73 S HA -0.103 4.367 4.470 -0.000 0.000 0.222 73 S C 1.291 175.743 174.600 -0.247 0.000 1.031 73 S CA 0.944 59.002 58.200 -0.237 0.000 0.993 73 S CB -0.175 62.855 63.200 -0.284 0.000 0.859 73 S HN 0.529 nan 8.310 nan 0.000 0.453 74 F N 2.036 121.919 119.950 -0.111 0.000 2.259 74 F HA 0.179 4.706 4.527 -0.000 0.000 0.298 74 F C 2.423 178.213 175.800 -0.017 0.000 1.088 74 F CA 0.721 58.724 58.000 0.003 0.000 1.358 74 F CB -0.333 38.766 39.000 0.165 0.000 1.040 74 F HN 0.096 nan 8.300 nan 0.000 0.505 75 R N -0.009 120.549 120.500 0.098 0.000 2.140 75 R HA -0.222 4.118 4.340 -0.000 0.000 0.250 75 R C 2.060 178.372 176.300 0.019 0.000 1.150 75 R CA 1.956 58.087 56.100 0.052 0.000 0.966 75 R CB -1.203 29.093 30.300 -0.007 0.000 0.869 75 R HN 0.203 nan 8.270 nan 0.000 0.445 76 V N 1.471 121.364 119.914 -0.036 0.000 2.214 76 V HA -0.291 3.829 4.120 -0.000 0.000 0.245 76 V C 1.556 177.600 176.094 -0.083 0.000 1.047 76 V CA 2.353 64.605 62.300 -0.080 0.000 0.998 76 V CB -0.808 30.933 31.823 -0.136 0.000 0.633 76 V HN 0.296 nan 8.190 nan 0.000 0.446 77 D N 0.424 120.775 120.400 -0.082 0.000 2.303 77 D HA -0.282 4.358 4.640 -0.000 0.000 0.190 77 D C 2.045 178.291 176.300 -0.091 0.000 1.011 77 D CA 2.242 56.195 54.000 -0.078 0.000 0.860 77 D CB -0.553 40.324 40.800 0.129 0.000 0.961 77 D HN 0.322 nan 8.370 nan 0.000 0.453 78 L N 0.109 121.348 121.223 0.026 0.000 2.011 78 L HA -0.336 4.004 4.340 -0.000 0.000 0.225 78 L C 2.623 179.487 176.870 -0.010 0.000 1.084 78 L CA 1.857 56.721 54.840 0.040 0.000 0.791 78 L CB -0.464 41.661 42.059 0.111 0.000 0.898 78 L HN 0.114 nan 8.230 nan 0.000 0.440 79 R N -0.790 119.695 120.500 -0.026 0.000 2.103 79 R HA -0.170 4.170 4.340 -0.000 0.000 0.234 79 R C 2.190 178.423 176.300 -0.111 0.000 1.132 79 R CA 2.157 58.234 56.100 -0.039 0.000 0.925 79 R CB -1.165 29.108 30.300 -0.045 0.000 0.842 79 R HN 0.400 nan 8.270 nan 0.000 0.430 80 T N 2.049 116.475 114.554 -0.212 0.000 2.649 80 T HA -0.204 4.146 4.350 -0.000 0.000 0.268 80 T C 1.963 176.281 174.700 -0.638 0.000 1.036 80 T CA 1.717 63.552 62.100 -0.441 0.000 1.157 80 T CB -0.414 68.144 68.868 -0.517 0.000 0.861 80 T HN 0.115 nan 8.240 nan 0.000 0.445 81 L N 0.135 121.073 121.223 -0.476 0.000 2.017 81 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 81 L C 2.561 179.411 176.870 -0.034 0.000 1.073 81 L CA 1.205 55.794 54.840 -0.419 0.000 0.745 81 L CB -0.774 40.903 42.059 -0.638 0.000 0.894 81 L HN 0.198 nan 8.230 nan 0.000 0.432 82 L N -0.355 120.908 121.223 0.066 0.000 2.013 82 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 82 L C 2.692 179.677 176.870 0.192 0.000 1.073 82 L CA 1.724 56.702 54.840 0.230 0.000 0.753 82 L CB -1.306 40.857 42.059 0.174 0.000 0.890 82 L HN 0.362 nan 8.230 nan 0.000 0.432 83 G N -1.403 107.451 108.800 0.090 0.000 2.446 83 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.217 83 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.217 83 G C 1.369 176.400 174.900 0.219 0.000 1.168 83 G CA 0.537 45.714 45.100 0.128 0.000 0.771 83 G HN 0.225 nan 8.290 nan 0.000 0.551 84 Y N -0.250 120.018 120.300 -0.053 0.000 2.256 84 Y HA -0.062 4.488 4.550 -0.000 0.000 0.288 84 Y C 2.274 178.052 175.900 -0.203 0.000 1.155 84 Y CA 0.205 58.203 58.100 -0.171 0.000 1.203 84 Y CB -0.649 37.619 38.460 -0.319 0.000 0.980 84 Y HN 0.303 nan 8.280 nan 0.000 0.530 85 Y N -0.042 120.423 120.300 0.276 0.000 2.482 85 Y HA 0.068 4.618 4.550 -0.000 0.000 0.270 85 Y C 0.783 176.781 175.900 0.164 0.000 1.152 85 Y CA -0.048 58.184 58.100 0.219 0.000 1.292 85 Y CB -0.243 38.368 38.460 0.251 0.000 1.070 85 Y HN 0.219 nan 8.280 nan 0.000 0.528 86 N N -0.481 118.378 118.700 0.264 0.000 2.925 86 N HA -0.209 4.531 4.740 -0.000 0.000 0.244 86 N C -0.634 174.984 175.510 0.181 0.000 1.000 86 N CA 0.538 53.700 53.050 0.186 0.000 0.895 86 N CB -1.443 37.137 38.487 0.156 0.000 1.119 86 N HN 0.450 nan 8.380 nan 0.000 0.569 87 Q N 0.996 120.934 119.800 0.230 0.000 2.274 87 Q HA 0.462 4.802 4.340 -0.000 0.000 0.256 87 Q C 0.105 176.198 176.000 0.155 0.000 0.927 87 Q CA -0.117 55.804 55.803 0.197 0.000 0.939 87 Q CB 1.865 30.760 28.738 0.261 0.000 1.201 87 Q HN 0.133 nan 8.270 nan 0.000 0.426 88 S N 1.773 117.536 115.700 0.104 0.000 2.596 88 S HA 0.073 4.543 4.470 -0.000 0.000 0.260 88 S C 0.100 174.729 174.600 0.049 0.000 1.336 88 S CA -0.466 57.776 58.200 0.070 0.000 0.993 88 S CB 0.587 63.817 63.200 0.050 0.000 0.923 88 S HN 0.546 nan 8.310 nan 0.000 0.567 89 K N 0.458 120.875 120.400 0.028 0.000 2.344 89 K HA 0.401 4.721 4.320 -0.000 0.000 0.260 89 K C 1.090 177.676 176.600 -0.023 0.000 0.988 89 K CA 1.169 57.456 56.287 -0.001 0.000 0.909 89 K CB -0.202 32.299 32.500 0.002 0.000 0.968 89 K HN 0.750 nan 8.250 nan 0.000 0.505 90 G N 1.281 110.047 108.800 -0.057 0.000 3.151 90 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.197 90 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.197 90 G C 0.325 175.158 174.900 -0.112 0.000 1.682 90 G CA -0.246 44.817 45.100 -0.062 0.000 1.205 90 G HN 0.966 nan 8.290 nan 0.000 0.510 91 G N 1.474 110.169 108.800 -0.175 0.000 2.346 91 G HA2 0.474 4.434 3.960 -0.000 0.000 0.275 91 G HA3 0.474 4.434 3.960 -0.000 0.000 0.275 91 G C 0.464 175.080 174.900 -0.473 0.000 1.190 91 G CA 1.401 46.346 45.100 -0.258 0.000 1.015 91 G HN 1.346 nan 8.290 nan 0.000 0.441 92 S N 2.856 118.435 115.700 -0.202 0.000 2.525 92 S HA 0.124 4.594 4.470 -0.000 0.000 0.285 92 S C 0.260 174.853 174.600 -0.011 0.000 1.283 92 S CA -0.118 58.014 58.200 -0.113 0.000 1.072 92 S CB -0.055 63.130 63.200 -0.024 0.000 0.867 92 S HN 0.658 nan 8.310 nan 0.000 0.492 93 H N 1.747 120.850 119.070 0.055 0.000 2.771 93 H HA 0.502 5.058 4.556 -0.000 0.000 0.367 93 H C -0.530 174.851 175.328 0.088 0.000 1.172 93 H CA -1.200 54.884 56.048 0.061 0.000 1.186 93 H CB 2.042 31.907 29.762 0.172 0.000 1.790 93 H HN 0.504 nan 8.280 nan 0.000 0.556 94 T N 2.242 116.916 114.554 0.201 0.000 2.847 94 T HA 0.308 4.658 4.350 -0.000 0.000 0.291 94 T C -0.405 174.410 174.700 0.192 0.000 0.998 94 T CA -0.503 61.680 62.100 0.138 0.000 0.967 94 T CB 0.572 69.471 68.868 0.050 0.000 0.954 94 T HN 0.284 nan 8.240 nan 0.000 0.441 95 I N 3.324 124.000 120.570 0.176 0.000 2.437 95 I HA 0.465 4.635 4.170 -0.000 0.000 0.298 95 I C -0.499 175.587 176.117 -0.051 0.000 0.984 95 I CA -0.491 60.900 61.300 0.151 0.000 1.214 95 I CB 1.266 39.351 38.000 0.140 0.000 1.365 95 I HN 0.617 nan 8.210 nan 0.000 0.469 96 Q N 5.961 125.721 119.800 -0.066 0.000 2.418 96 Q HA 0.687 5.027 4.340 -0.000 0.000 0.282 96 Q C -1.642 174.231 176.000 -0.211 0.000 1.044 96 Q CA -0.837 54.879 55.803 -0.145 0.000 0.813 96 Q CB 2.980 31.701 28.738 -0.028 0.000 1.428 96 Q HN 0.471 nan 8.270 nan 0.000 0.402 97 V N -1.984 117.789 119.914 -0.234 0.000 3.120 97 V HA 0.717 4.837 4.120 -0.000 0.000 0.303 97 V C -1.271 174.733 176.094 -0.150 0.000 1.238 97 V CA -0.824 61.324 62.300 -0.254 0.000 1.008 97 V CB 2.124 33.669 31.823 -0.463 0.000 1.064 97 V HN 0.812 nan 8.190 nan 0.000 0.434 98 I N 2.454 122.936 120.570 -0.147 0.000 2.468 98 I HA 0.636 4.806 4.170 -0.000 0.000 0.285 98 I C -0.374 175.723 176.117 -0.034 0.000 1.039 98 I CA -0.204 60.944 61.300 -0.254 0.000 1.074 98 I CB 1.988 39.706 38.000 -0.470 0.000 1.228 98 I HN 0.897 nan 8.210 nan 0.000 0.436 99 S N 4.239 120.005 115.700 0.110 0.000 2.513 99 S HA 0.980 5.450 4.470 -0.000 0.000 0.299 99 S C -0.451 174.366 174.600 0.362 0.000 1.087 99 S CA -0.237 58.156 58.200 0.321 0.000 1.012 99 S CB 1.986 65.446 63.200 0.434 0.000 1.044 99 S HN 0.961 nan 8.310 nan 0.000 0.485 100 G N 0.964 110.044 108.800 0.468 0.000 2.320 100 G HA2 0.507 4.467 3.960 -0.000 0.000 0.296 100 G HA3 0.507 4.467 3.960 -0.000 0.000 0.296 100 G C -0.806 174.294 174.900 0.335 0.000 1.306 100 G CA 0.025 45.397 45.100 0.454 0.000 0.836 100 G HN 1.727 nan 8.290 nan 0.000 0.517 101 C N -1.906 117.513 119.300 0.197 0.000 3.340 101 C HA 0.944 5.404 4.460 -0.000 0.000 0.333 101 C C -0.918 174.065 174.990 -0.011 0.000 1.464 101 C CA -0.931 58.051 59.018 -0.059 0.000 1.337 101 C CB 1.565 29.270 27.740 -0.059 0.000 1.740 101 C HN 1.017 nan 8.230 nan 0.000 0.450 102 E N 0.764 120.916 120.200 -0.080 0.000 2.378 102 E HA 0.483 4.833 4.350 -0.000 0.000 0.282 102 E C -0.973 175.614 176.600 -0.021 0.000 0.910 102 E CA -0.235 56.154 56.400 -0.018 0.000 0.816 102 E CB 2.158 31.837 29.700 -0.036 0.000 1.359 102 E HN 0.946 nan 8.360 nan 0.000 0.397 103 V N 0.495 120.422 119.914 0.022 0.000 2.617 103 V HA 0.951 5.071 4.120 -0.000 0.000 0.298 103 V C 0.162 176.276 176.094 0.034 0.000 1.048 103 V CA -0.201 62.111 62.300 0.021 0.000 0.964 103 V CB 1.672 33.516 31.823 0.034 0.000 1.004 103 V HN 0.608 nan 8.190 nan 0.000 0.466 104 G N 2.222 111.028 108.800 0.010 0.000 3.164 104 G HA2 0.535 4.495 3.960 -0.000 0.000 0.312 104 G HA3 0.535 4.495 3.960 -0.000 0.000 0.312 104 G C 0.238 175.140 174.900 0.003 0.000 1.530 104 G CA 0.369 45.465 45.100 -0.006 0.000 1.079 104 G HN 1.505 nan 8.290 nan 0.000 0.527 105 S N 1.890 117.616 115.700 0.044 0.000 1.728 105 S HA -0.347 4.123 4.470 -0.000 0.000 0.226 105 S C 1.727 176.335 174.600 0.013 0.000 0.868 105 S CA 2.377 60.597 58.200 0.033 0.000 1.531 105 S CB -1.009 62.191 63.200 -0.000 0.000 2.005 105 S HN 0.835 nan 8.310 nan 0.000 0.534 106 D N 1.988 122.387 120.400 -0.002 0.000 2.317 106 D HA 0.340 4.980 4.640 -0.000 0.000 0.211 106 D C 1.548 177.841 176.300 -0.011 0.000 0.966 106 D CA 1.623 55.617 54.000 -0.010 0.000 0.876 106 D CB -0.855 39.935 40.800 -0.016 0.000 0.927 106 D HN 1.268 nan 8.370 nan 0.000 0.519 107 G N 0.316 109.114 108.800 -0.003 0.000 2.234 107 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.235 107 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.235 107 G C 0.448 175.339 174.900 -0.015 0.000 0.997 107 G CA 0.044 45.140 45.100 -0.007 0.000 0.623 107 G HN 0.582 nan 8.290 nan 0.000 0.514 108 R N 0.108 120.597 120.500 -0.018 0.000 2.758 108 R HA 0.296 4.636 4.340 -0.000 0.000 0.263 108 R C 0.320 176.602 176.300 -0.030 0.000 1.010 108 R CA -0.127 55.958 56.100 -0.025 0.000 1.114 108 R CB 0.084 30.368 30.300 -0.026 0.000 0.985 108 R HN 0.401 nan 8.270 nan 0.000 0.439 109 L N 5.344 126.544 121.223 -0.038 0.000 2.283 109 L HA 0.131 4.471 4.340 -0.000 0.000 0.287 109 L C 0.282 177.112 176.870 -0.066 0.000 1.073 109 L CA 0.301 55.109 54.840 -0.053 0.000 0.822 109 L CB 0.907 42.930 42.059 -0.059 0.000 1.186 109 L HN 0.734 nan 8.230 nan 0.000 0.436 110 L N 3.846 125.026 121.223 -0.072 0.000 2.007 110 L HA 0.176 4.516 4.340 -0.000 0.000 0.205 110 L C 1.017 177.814 176.870 -0.122 0.000 1.073 110 L CA 1.067 55.859 54.840 -0.080 0.000 0.744 110 L CB -0.275 41.745 42.059 -0.065 0.000 0.898 110 L HN 0.654 nan 8.230 nan 0.000 0.435 111 R N -0.950 119.434 120.500 -0.193 0.000 2.604 111 R HA 0.548 4.888 4.340 -0.000 0.000 0.270 111 R C -1.324 174.659 176.300 -0.529 0.000 1.052 111 R CA -0.325 55.580 56.100 -0.325 0.000 0.902 111 R CB 1.738 31.829 30.300 -0.349 0.000 1.233 111 R HN 0.055 nan 8.270 nan 0.000 0.455 112 G N 3.101 111.622 108.800 -0.465 0.000 2.544 112 G HA2 0.586 4.546 3.960 -0.000 0.000 0.313 112 G HA3 0.586 4.546 3.960 -0.000 0.000 0.313 112 G C -1.798 172.919 174.900 -0.305 0.000 1.316 112 G CA -0.356 44.509 45.100 -0.392 0.000 0.944 112 G HN 0.405 nan 8.290 nan 0.000 0.489 113 Y N -0.611 119.707 120.300 0.031 0.000 2.524 113 Y HA 0.748 5.298 4.550 -0.000 0.000 0.347 113 Y C -0.464 175.497 175.900 0.102 0.000 1.005 113 Y CA -2.539 55.585 58.100 0.040 0.000 1.025 113 Y CB 1.691 40.167 38.460 0.026 0.000 1.275 113 Y HN 0.408 nan 8.280 nan 0.000 0.460 114 Q N 2.704 122.697 119.800 0.322 0.000 2.309 114 Q HA 0.313 4.653 4.340 -0.000 0.000 0.254 114 Q C -1.772 174.422 176.000 0.324 0.000 0.938 114 Q CA -0.541 55.468 55.803 0.344 0.000 0.789 114 Q CB 2.265 31.253 28.738 0.417 0.000 1.313 114 Q HN 0.985 nan 8.270 nan 0.000 0.438 115 Q N 2.344 122.297 119.800 0.255 0.000 2.321 115 Q HA 0.422 4.762 4.340 -0.000 0.000 0.270 115 Q C -1.233 174.913 176.000 0.243 0.000 1.032 115 Q CA -0.902 55.052 55.803 0.252 0.000 0.784 115 Q CB 1.582 30.392 28.738 0.120 0.000 1.264 115 Q HN 0.394 nan 8.270 nan 0.000 0.448 116 Y N 1.145 121.566 120.300 0.201 0.000 2.341 116 Y HA 0.528 5.078 4.550 -0.000 0.000 0.340 116 Y C -0.062 176.006 175.900 0.281 0.000 0.997 116 Y CA -0.501 57.761 58.100 0.270 0.000 1.149 116 Y CB 1.832 40.506 38.460 0.357 0.000 1.171 116 Y HN 0.779 nan 8.280 nan 0.000 0.494 117 A N 4.425 127.390 122.820 0.241 0.000 2.287 117 A HA 0.537 4.857 4.320 -0.000 0.000 0.317 117 A C -1.957 175.805 177.584 0.296 0.000 1.220 117 A CA -0.598 51.583 52.037 0.239 0.000 0.835 117 A CB 0.329 19.403 19.000 0.124 0.000 1.180 117 A HN 0.588 nan 8.150 nan 0.000 0.500 118 Y N 2.113 122.507 120.300 0.157 0.000 2.328 118 Y HA 0.380 4.930 4.550 -0.000 0.000 0.337 118 Y C 0.151 176.053 175.900 0.003 0.000 0.966 118 Y CA -0.941 57.209 58.100 0.082 0.000 1.136 118 Y CB 0.875 39.405 38.460 0.118 0.000 1.170 118 Y HN 0.923 nan 8.280 nan 0.000 0.470 119 D N 4.258 124.449 120.400 -0.348 0.000 2.955 119 D HA -0.210 4.430 4.640 -0.000 0.000 0.226 119 D C 1.194 177.369 176.300 -0.208 0.000 1.178 119 D CA 2.132 55.874 54.000 -0.430 0.000 0.808 119 D CB -1.110 39.168 40.800 -0.869 0.000 1.099 119 D HN 1.186 nan 8.370 nan 0.000 0.421 120 G N -2.089 106.664 108.800 -0.079 0.000 2.176 120 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.232 120 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.232 120 G C 0.323 175.221 174.900 -0.004 0.000 0.986 120 G CA 0.126 45.207 45.100 -0.031 0.000 0.643 120 G HN 0.598 nan 8.290 nan 0.000 0.522 121 C N 1.773 121.080 119.300 0.012 0.000 2.364 121 C HA 0.536 4.996 4.460 -0.000 0.000 0.324 121 C C -0.107 174.968 174.990 0.142 0.000 1.234 121 C CA -1.080 57.969 59.018 0.052 0.000 1.417 121 C CB 0.738 28.486 27.740 0.013 0.000 2.101 121 C HN 0.473 nan 8.230 nan 0.000 0.466 122 D N 2.632 123.112 120.400 0.134 0.000 3.264 122 D HA -0.121 4.519 4.640 -0.000 0.000 0.213 122 D C 0.121 176.570 176.300 0.249 0.000 1.112 122 D CA 0.888 54.992 54.000 0.173 0.000 0.777 122 D CB 0.201 41.067 40.800 0.110 0.000 1.156 122 D HN 0.662 nan 8.370 nan 0.000 0.556 123 Y N 3.550 123.980 120.300 0.215 0.000 2.217 123 Y HA 0.352 4.902 4.550 -0.000 0.000 0.286 123 Y C 0.705 176.710 175.900 0.174 0.000 1.117 123 Y CA 0.572 58.821 58.100 0.249 0.000 1.113 123 Y CB 0.398 39.055 38.460 0.328 0.000 1.053 123 Y HN 0.481 nan 8.280 nan 0.000 0.501 124 I N -0.630 120.044 120.570 0.173 0.000 3.279 124 I HA 0.618 4.788 4.170 -0.000 0.000 0.315 124 I C -1.848 174.364 176.117 0.158 0.000 1.225 124 I CA -0.934 60.366 61.300 0.000 0.000 0.947 124 I CB 2.166 40.059 38.000 -0.178 0.000 1.293 124 I HN 0.190 nan 8.210 nan 0.000 0.468 125 A N 3.134 126.037 122.820 0.139 0.000 2.590 125 A HA 0.537 4.857 4.320 -0.000 0.000 0.294 125 A C -2.225 175.422 177.584 0.105 0.000 1.046 125 A CA -0.514 51.636 52.037 0.188 0.000 0.684 125 A CB 1.181 20.270 19.000 0.148 0.000 1.279 125 A HN 0.630 nan 8.150 nan 0.000 0.415 126 L N 2.258 123.459 121.223 -0.036 0.000 2.313 126 L HA 0.337 4.677 4.340 -0.000 0.000 0.282 126 L C 0.420 177.157 176.870 -0.221 0.000 1.092 126 L CA -0.048 54.542 54.840 -0.418 0.000 0.831 126 L CB -0.105 41.606 42.059 -0.581 0.000 1.159 126 L HN 0.699 nan 8.230 nan 0.000 0.442 127 N N 3.892 122.443 118.700 -0.247 0.000 2.297 127 N HA -0.031 4.709 4.740 -0.000 0.000 0.232 127 N C 0.557 175.989 175.510 -0.129 0.000 1.311 127 N CA -0.242 52.723 53.050 -0.142 0.000 0.897 127 N CB 0.507 38.913 38.487 -0.135 0.000 1.137 127 N HN 0.665 nan 8.380 nan 0.000 0.449 128 E N 1.244 121.394 120.200 -0.084 0.000 2.070 128 E HA -0.259 4.091 4.350 -0.000 0.000 0.197 128 E C 1.221 177.764 176.600 -0.096 0.000 1.004 128 E CA 2.022 58.375 56.400 -0.079 0.000 0.805 128 E CB -0.377 29.290 29.700 -0.056 0.000 0.744 128 E HN 0.665 nan 8.360 nan 0.000 0.451 129 D N 0.466 120.809 120.400 -0.096 0.000 2.158 129 D HA -0.177 4.463 4.640 -0.000 0.000 0.197 129 D C 0.999 177.233 176.300 -0.109 0.000 0.995 129 D CA 0.937 54.882 54.000 -0.092 0.000 0.846 129 D CB -0.203 40.546 40.800 -0.084 0.000 0.941 129 D HN 0.161 nan 8.370 nan 0.000 0.456 130 L N -1.704 119.424 121.223 -0.158 0.000 4.053 130 L HA -0.211 4.129 4.340 -0.000 0.000 0.396 130 L C 0.703 177.453 176.870 -0.200 0.000 1.163 130 L CA 0.378 55.108 54.840 -0.184 0.000 0.912 130 L CB -1.408 40.586 42.059 -0.109 0.000 2.121 130 L HN 0.159 nan 8.230 nan 0.000 0.674 131 K N -1.529 118.730 120.400 -0.235 0.000 2.550 131 K HA 0.234 4.554 4.320 -0.000 0.000 0.205 131 K C 0.757 177.202 176.600 -0.258 0.000 1.429 131 K CA 0.909 57.086 56.287 -0.183 0.000 0.997 131 K CB 1.053 33.501 32.500 -0.088 0.000 1.328 131 K HN 0.323 nan 8.250 nan 0.000 0.546 132 T N -0.510 113.845 114.554 -0.331 0.000 2.870 132 T HA 0.490 4.840 4.350 -0.000 0.000 0.277 132 T C -0.967 173.362 174.700 -0.619 0.000 1.000 132 T CA -0.677 61.243 62.100 -0.299 0.000 0.982 132 T CB 0.944 69.748 68.868 -0.108 0.000 1.249 132 T HN 0.062 nan 8.240 nan 0.000 0.589 133 W N -0.192 121.053 121.300 -0.092 0.000 2.950 133 W HA 0.592 5.252 4.660 -0.000 0.000 0.340 133 W C -0.760 175.679 176.519 -0.133 0.000 1.139 133 W CA -0.691 56.568 57.345 -0.144 0.000 1.188 133 W CB 1.672 30.994 29.460 -0.229 0.000 1.426 133 W HN 0.511 nan 8.180 nan 0.000 0.531 134 T N 1.895 116.497 114.554 0.080 0.000 2.848 134 T HA 0.814 5.164 4.350 -0.000 0.000 0.285 134 T C -0.751 173.935 174.700 -0.023 0.000 0.995 134 T CA -0.568 61.538 62.100 0.011 0.000 0.970 134 T CB 1.420 70.287 68.868 -0.001 0.000 0.976 134 T HN 0.570 nan 8.240 nan 0.000 0.441 135 A N 1.900 124.676 122.820 -0.074 0.000 2.498 135 A HA 0.974 5.294 4.320 -0.000 0.000 0.298 135 A C -0.516 176.999 177.584 -0.116 0.000 1.075 135 A CA -0.880 51.064 52.037 -0.156 0.000 0.714 135 A CB 1.395 20.230 19.000 -0.275 0.000 1.299 135 A HN 1.072 nan 8.150 nan 0.000 0.407 136 A N 0.852 123.600 122.820 -0.119 0.000 2.261 136 A HA 0.827 5.147 4.320 -0.000 0.000 0.323 136 A C -0.195 177.373 177.584 -0.026 0.000 1.107 136 A CA 0.297 52.310 52.037 -0.040 0.000 0.883 136 A CB -0.078 18.928 19.000 0.009 0.000 1.251 136 A HN 2.432 nan 8.150 nan 0.000 0.502 137 D N -1.463 118.958 120.400 0.035 0.000 10.932 137 D HA -0.243 4.397 4.640 -0.000 0.000 0.349 137 D C 0.238 176.560 176.300 0.036 0.000 3.102 137 D CA 1.133 55.181 54.000 0.081 0.000 2.662 137 D CB -0.987 39.940 40.800 0.213 0.000 1.154 137 D HN 0.555 nan 8.370 nan 0.000 0.928 138 M N 1.435 121.059 119.600 0.040 0.000 2.331 138 M HA -0.221 4.259 4.480 -0.000 0.000 0.260 138 M C 2.283 178.560 176.300 -0.039 0.000 1.072 138 M CA 2.181 57.483 55.300 0.005 0.000 1.065 138 M CB -0.508 32.100 32.600 0.013 0.000 1.392 138 M HN 0.620 nan 8.290 nan 0.000 0.427 139 A N 0.629 123.428 122.820 -0.034 0.000 1.835 139 A HA 0.143 4.463 4.320 -0.000 0.000 0.213 139 A C 2.386 179.930 177.584 -0.067 0.000 1.210 139 A CA 1.368 53.326 52.037 -0.131 0.000 0.605 139 A CB -1.092 17.752 19.000 -0.259 0.000 0.860 139 A HN 0.458 nan 8.150 nan 0.000 0.447 140 A N -0.606 122.183 122.820 -0.052 0.000 2.194 140 A HA -0.060 4.260 4.320 -0.000 0.000 0.220 140 A C 2.032 179.497 177.584 -0.197 0.000 1.162 140 A CA 1.413 53.255 52.037 -0.324 0.000 0.674 140 A CB -0.689 17.737 19.000 -0.955 0.000 0.789 140 A HN 0.500 nan 8.150 nan 0.000 0.470 141 L N -0.867 120.283 121.223 -0.121 0.000 2.005 141 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 141 L C 2.392 179.243 176.870 -0.031 0.000 1.072 141 L CA 1.483 56.266 54.840 -0.097 0.000 0.744 141 L CB -0.417 41.628 42.059 -0.024 0.000 0.895 141 L HN 0.410 nan 8.230 nan 0.000 0.433 142 I N -0.702 119.855 120.570 -0.022 0.000 2.194 142 I HA -0.350 3.820 4.170 -0.000 0.000 0.246 142 I C 2.399 178.575 176.117 0.099 0.000 1.093 142 I CA 1.671 62.967 61.300 -0.007 0.000 1.355 142 I CB -0.739 37.042 38.000 -0.365 0.000 1.046 142 I HN 0.285 nan 8.210 nan 0.000 0.413 143 T N 0.433 115.079 114.554 0.155 0.000 2.777 143 T HA -0.210 4.140 4.350 -0.000 0.000 0.266 143 T C 1.887 176.651 174.700 0.106 0.000 1.040 143 T CA 1.478 63.738 62.100 0.266 0.000 1.141 143 T CB -0.170 68.964 68.868 0.442 0.000 0.868 143 T HN 0.345 nan 8.240 nan 0.000 0.444 144 K N 0.504 120.824 120.400 -0.135 0.000 1.978 144 K HA -0.214 4.106 4.320 -0.000 0.000 0.214 144 K C 2.086 178.590 176.600 -0.160 0.000 1.049 144 K CA 1.876 57.980 56.287 -0.305 0.000 0.939 144 K CB -0.349 31.967 32.500 -0.307 0.000 0.721 144 K HN 0.474 nan 8.250 nan 0.000 0.441 145 H N 0.234 119.299 119.070 -0.009 0.000 2.407 145 H HA -0.176 4.380 4.556 -0.000 0.000 0.293 145 H C 2.052 177.393 175.328 0.021 0.000 1.122 145 H CA 2.116 58.173 56.048 0.014 0.000 1.232 145 H CB 0.066 29.829 29.762 0.002 0.000 1.361 145 H HN 0.261 nan 8.280 nan 0.000 0.498 146 K N -0.118 120.366 120.400 0.139 0.000 1.965 146 K HA -0.174 4.146 4.320 -0.000 0.000 0.214 146 K C 1.876 178.502 176.600 0.042 0.000 1.042 146 K CA 1.582 57.914 56.287 0.074 0.000 0.950 146 K CB -0.370 32.168 32.500 0.062 0.000 0.733 146 K HN 0.291 nan 8.250 nan 0.000 0.441 147 W N 2.322 123.426 121.300 -0.327 0.000 2.321 147 W HA -0.194 4.466 4.660 -0.000 0.000 0.285 147 W C 2.039 178.452 176.519 -0.177 0.000 1.213 147 W CA 1.514 58.605 57.345 -0.424 0.000 1.205 147 W CB -0.488 28.323 29.460 -1.080 0.000 1.134 147 W HN 0.422 nan 8.180 nan 0.000 0.549 148 E N -0.267 120.000 120.200 0.112 0.000 2.060 148 E HA -0.157 4.193 4.350 -0.000 0.000 0.189 148 E C 1.487 178.189 176.600 0.170 0.000 0.974 148 E CA 0.747 57.293 56.400 0.242 0.000 0.808 148 E CB -1.060 28.787 29.700 0.244 0.000 0.768 148 E HN 0.274 nan 8.360 nan 0.000 0.453 149 Q N 0.252 120.125 119.800 0.122 0.000 2.362 149 Q HA 0.109 4.449 4.340 -0.000 0.000 0.215 149 Q C 0.550 176.586 176.000 0.059 0.000 0.944 149 Q CA 0.403 56.258 55.803 0.087 0.000 0.964 149 Q CB 0.199 28.979 28.738 0.071 0.000 0.998 149 Q HN 0.423 nan 8.270 nan 0.000 0.488 150 A N -2.120 120.743 122.820 0.072 0.000 2.701 150 A HA 0.459 4.779 4.320 -0.000 0.000 0.241 150 A C 1.203 178.831 177.584 0.073 0.000 1.231 150 A CA 0.399 52.460 52.037 0.040 0.000 1.003 150 A CB 0.521 19.509 19.000 -0.020 0.000 1.281 150 A HN 0.365 nan 8.150 nan 0.000 0.600 151 G N 0.174 109.051 108.800 0.127 0.000 2.241 151 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.244 151 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.244 151 G C 0.924 175.957 174.900 0.221 0.000 0.998 151 G CA 1.301 46.490 45.100 0.149 0.000 0.621 151 G HN 0.474 nan 8.290 nan 0.000 0.519 152 E N 1.111 121.466 120.200 0.259 0.000 2.246 152 E HA -0.303 4.047 4.350 -0.000 0.000 0.232 152 E C 2.769 179.688 176.600 0.532 0.000 1.087 152 E CA 3.492 60.134 56.400 0.403 0.000 0.964 152 E CB -1.112 28.899 29.700 0.518 0.000 0.827 152 E HN 1.446 nan 8.360 nan 0.000 0.476 153 A N 0.417 123.614 122.820 0.628 0.000 1.884 153 A HA -0.344 3.976 4.320 -0.000 0.000 0.219 153 A C 2.104 179.800 177.584 0.186 0.000 1.197 153 A CA 2.582 54.821 52.037 0.337 0.000 0.637 153 A CB -0.877 18.240 19.000 0.195 0.000 0.827 153 A HN 0.529 nan 8.150 nan 0.000 0.450 154 E N -1.029 119.278 120.200 0.178 0.000 2.007 154 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 154 E C 2.356 179.042 176.600 0.143 0.000 0.999 154 E CA 1.161 57.636 56.400 0.126 0.000 0.811 154 E CB -0.312 29.453 29.700 0.108 0.000 0.762 154 E HN 0.563 nan 8.360 nan 0.000 0.450 155 R N 0.880 121.477 120.500 0.163 0.000 2.117 155 R HA -0.167 4.173 4.340 -0.000 0.000 0.243 155 R C 2.436 178.859 176.300 0.203 0.000 1.143 155 R CA 1.043 57.238 56.100 0.158 0.000 0.968 155 R CB -0.305 30.077 30.300 0.136 0.000 0.863 155 R HN 0.238 nan 8.270 nan 0.000 0.444 156 L N 0.211 121.588 121.223 0.257 0.000 2.005 156 L HA -0.191 4.149 4.340 -0.000 0.000 0.207 156 L C 2.671 179.698 176.870 0.261 0.000 1.072 156 L CA 1.468 56.496 54.840 0.313 0.000 0.744 156 L CB -0.282 42.000 42.059 0.371 0.000 0.895 156 L HN 0.169 nan 8.230 nan 0.000 0.433 157 R N -0.219 120.382 120.500 0.168 0.000 2.139 157 R HA -0.214 4.126 4.340 -0.000 0.000 0.243 157 R C 2.105 178.476 176.300 0.118 0.000 1.145 157 R CA 1.517 57.678 56.100 0.102 0.000 0.976 157 R CB -0.262 30.070 30.300 0.052 0.000 0.866 157 R HN 0.522 nan 8.270 nan 0.000 0.449 158 A N -0.231 122.681 122.820 0.152 0.000 1.873 158 A HA -0.198 4.122 4.320 -0.000 0.000 0.215 158 A C 1.950 179.658 177.584 0.207 0.000 1.186 158 A CA 1.276 53.402 52.037 0.148 0.000 0.616 158 A CB -0.932 18.152 19.000 0.141 0.000 0.823 158 A HN 0.566 nan 8.150 nan 0.000 0.442 159 Y N 1.150 121.521 120.300 0.118 0.000 2.053 159 Y HA -0.266 4.284 4.550 -0.000 0.000 0.277 159 Y C 1.982 177.972 175.900 0.150 0.000 1.159 159 Y CA 1.956 60.144 58.100 0.147 0.000 1.125 159 Y CB -0.773 37.787 38.460 0.167 0.000 0.969 159 Y HN 0.240 nan 8.280 nan 0.000 0.492 160 L N -0.094 121.148 121.223 0.032 0.000 1.989 160 L HA -0.244 4.096 4.340 -0.000 0.000 0.211 160 L C 2.468 179.299 176.870 -0.064 0.000 1.071 160 L CA 2.133 56.914 54.840 -0.098 0.000 0.749 160 L CB -0.819 41.241 42.059 0.001 0.000 0.890 160 L HN 0.224 nan 8.230 nan 0.000 0.431 161 E N -0.300 119.897 120.200 -0.005 0.000 2.208 161 E HA -0.104 4.246 4.350 -0.000 0.000 0.193 161 E C 2.022 178.624 176.600 0.002 0.000 0.988 161 E CA 0.973 57.369 56.400 -0.007 0.000 0.828 161 E CB 0.010 29.713 29.700 0.005 0.000 0.763 161 E HN 0.610 nan 8.360 nan 0.000 0.478 162 G N -0.147 108.672 108.800 0.031 0.000 2.907 162 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.200 162 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.200 162 G C 1.522 176.462 174.900 0.065 0.000 1.101 162 G CA 0.269 45.393 45.100 0.040 0.000 0.806 162 G HN 0.072 nan 8.290 nan 0.000 0.640 163 T N 0.576 115.218 114.554 0.146 0.000 2.612 163 T HA -0.173 4.177 4.350 -0.000 0.000 0.259 163 T C 2.295 177.143 174.700 0.245 0.000 1.065 163 T CA 1.475 63.746 62.100 0.286 0.000 1.167 163 T CB -0.778 68.428 68.868 0.564 0.000 0.863 163 T HN 0.292 nan 8.240 nan 0.000 0.407 164 C N 1.737 120.995 119.300 -0.070 0.000 2.403 164 C HA -0.085 4.375 4.460 -0.000 0.000 0.279 164 C C 2.730 177.768 174.990 0.079 0.000 1.269 164 C CA 0.779 59.769 59.018 -0.046 0.000 1.774 164 C CB -1.398 26.160 27.740 -0.304 0.000 1.993 164 C HN 0.382 nan 8.230 nan 0.000 0.496 165 V N 0.604 120.532 119.914 0.024 0.000 2.239 165 V HA -0.182 3.938 4.120 -0.000 0.000 0.242 165 V C 2.580 178.673 176.094 -0.002 0.000 1.038 165 V CA 2.206 64.513 62.300 0.011 0.000 1.002 165 V CB -1.045 30.768 31.823 -0.016 0.000 0.641 165 V HN 0.600 nan 8.190 nan 0.000 0.449 166 E N -0.904 119.275 120.200 -0.035 0.000 2.147 166 E HA -0.293 4.057 4.350 -0.000 0.000 0.199 166 E C 2.038 178.502 176.600 -0.226 0.000 1.005 166 E CA 2.265 58.572 56.400 -0.155 0.000 0.810 166 E CB -0.180 29.384 29.700 -0.227 0.000 0.736 166 E HN 0.731 nan 8.360 nan 0.000 0.460 167 W N 0.286 121.493 121.300 -0.154 0.000 2.444 167 W HA -0.093 4.566 4.660 -0.000 0.000 0.308 167 W C 2.371 178.662 176.519 -0.379 0.000 1.183 167 W CA 0.378 57.526 57.345 -0.329 0.000 1.340 167 W CB -0.621 28.697 29.460 -0.236 0.000 1.138 167 W HN 0.169 nan 8.180 nan 0.000 0.510 168 L N 1.767 123.065 121.223 0.124 0.000 2.064 168 L HA -0.276 4.064 4.340 -0.000 0.000 0.216 168 L C 2.361 179.232 176.870 0.001 0.000 1.077 168 L CA 2.345 57.259 54.840 0.124 0.000 0.766 168 L CB -1.240 40.876 42.059 0.096 0.000 0.890 168 L HN 0.073 nan 8.230 nan 0.000 0.435 169 R N -0.323 120.139 120.500 -0.062 0.000 2.109 169 R HA -0.233 4.107 4.340 -0.000 0.000 0.227 169 R C 2.545 178.765 176.300 -0.132 0.000 1.132 169 R CA 1.918 57.951 56.100 -0.112 0.000 0.907 169 R CB -0.609 29.617 30.300 -0.122 0.000 0.825 169 R HN 0.427 nan 8.270 nan 0.000 0.432 170 R N -0.887 119.503 120.500 -0.183 0.000 2.159 170 R HA -0.275 4.065 4.340 -0.000 0.000 0.249 170 R C 2.204 178.462 176.300 -0.071 0.000 1.136 170 R CA 2.480 58.471 56.100 -0.183 0.000 0.951 170 R CB -0.705 29.417 30.300 -0.296 0.000 0.876 170 R HN 0.397 nan 8.270 nan 0.000 0.440 171 Y N 0.566 120.898 120.300 0.053 0.000 2.128 171 Y HA -0.223 4.327 4.550 -0.000 0.000 0.284 171 Y C 2.272 178.008 175.900 -0.273 0.000 1.154 171 Y CA 1.465 59.576 58.100 0.018 0.000 1.149 171 Y CB -0.700 37.759 38.460 -0.002 0.000 0.976 171 Y HN 0.096 nan 8.280 nan 0.000 0.505 172 L N -0.012 121.140 121.223 -0.118 0.000 2.079 172 L HA -0.272 4.068 4.340 -0.000 0.000 0.210 172 L C 2.521 179.241 176.870 -0.250 0.000 1.081 172 L CA 1.773 56.451 54.840 -0.270 0.000 0.752 172 L CB -0.589 41.297 42.059 -0.289 0.000 0.896 172 L HN 0.176 nan 8.230 nan 0.000 0.433 173 K N 1.188 121.489 120.400 -0.164 0.000 2.089 173 K HA -0.251 4.069 4.320 -0.000 0.000 0.210 173 K C 1.472 177.999 176.600 -0.121 0.000 1.048 173 K CA 2.480 58.692 56.287 -0.125 0.000 0.926 173 K CB -0.111 32.335 32.500 -0.090 0.000 0.714 173 K HN 0.562 nan 8.250 nan 0.000 0.448 174 N N -1.686 116.944 118.700 -0.117 0.000 2.356 174 N HA 0.074 4.814 4.740 -0.000 0.000 0.178 174 N C 1.666 176.985 175.510 -0.318 0.000 1.075 174 N CA 0.421 53.428 53.050 -0.071 0.000 0.889 174 N CB 0.309 38.891 38.487 0.157 0.000 0.999 174 N HN 0.204 nan 8.380 nan 0.000 0.464 175 G N 0.925 109.223 108.800 -0.836 0.000 2.683 175 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.213 175 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.213 175 G C 0.954 175.426 174.900 -0.713 0.000 1.142 175 G CA 0.324 44.478 45.100 -1.577 0.000 0.793 175 G HN 0.363 nan 8.290 nan 0.000 0.534 176 N N 2.755 121.197 118.700 -0.430 0.000 1.408 176 N HA -0.400 4.340 4.740 -0.000 0.000 0.122 176 N C 2.118 177.536 175.510 -0.153 0.000 0.474 176 N CA 2.666 55.574 53.050 -0.237 0.000 0.807 176 N CB -1.309 37.083 38.487 -0.159 0.000 0.807 176 N HN 0.434 nan 8.380 nan 0.000 1.338 177 A N -0.609 122.160 122.820 -0.085 0.000 1.887 177 A HA -0.340 3.980 4.320 -0.000 0.000 0.225 177 A C 2.447 180.051 177.584 0.033 0.000 1.464 177 A CA 4.027 56.060 52.037 -0.008 0.000 0.717 177 A CB -2.025 16.990 19.000 0.025 0.000 0.848 177 A HN 0.732 nan 8.150 nan 0.000 0.477 178 T N -0.241 114.339 114.554 0.045 0.000 2.721 178 T HA -0.158 4.192 4.350 -0.000 0.000 0.268 178 T C 1.717 176.516 174.700 0.165 0.000 1.038 178 T CA 1.805 64.006 62.100 0.169 0.000 1.145 178 T CB -0.343 68.689 68.868 0.274 0.000 0.858 178 T HN 0.366 nan 8.240 nan 0.000 0.459 179 L N -0.432 120.789 121.223 -0.004 0.000 2.298 179 L HA 0.223 4.563 4.340 -0.000 0.000 0.209 179 L C 2.077 178.909 176.870 -0.064 0.000 1.084 179 L CA 0.485 55.310 54.840 -0.025 0.000 0.816 179 L CB -0.070 41.919 42.059 -0.117 0.000 0.967 179 L HN 0.183 nan 8.230 nan 0.000 0.460 180 L N 0.329 121.519 121.223 -0.056 0.000 2.567 180 L HA 0.100 4.440 4.340 -0.000 0.000 0.225 180 L C 1.268 178.118 176.870 -0.033 0.000 1.119 180 L CA 0.137 54.947 54.840 -0.050 0.000 0.871 180 L CB -0.456 41.577 42.059 -0.043 0.000 1.036 180 L HN 0.378 nan 8.230 nan 0.000 0.459 181 R N 1.108 121.617 120.500 0.016 0.000 2.774 181 R HA 0.231 4.571 4.340 -0.000 0.000 0.269 181 R C -0.237 176.103 176.300 0.068 0.000 1.068 181 R CA 0.089 56.242 56.100 0.089 0.000 1.180 181 R CB 0.405 30.831 30.300 0.209 0.000 1.077 181 R HN 0.025 nan 8.270 nan 0.000 0.513 182 T N -1.460 113.175 114.554 0.135 0.000 2.906 182 T HA 0.440 4.790 4.350 -0.000 0.000 0.295 182 T C -1.129 173.722 174.700 0.253 0.000 1.075 182 T CA -1.069 61.120 62.100 0.148 0.000 1.005 182 T CB 2.047 70.944 68.868 0.048 0.000 1.136 182 T HN 0.600 nan 8.240 nan 0.000 0.498 183 D N 1.196 121.789 120.400 0.323 0.000 2.763 183 D HA 0.320 4.960 4.640 -0.000 0.000 0.235 183 D C -0.789 175.736 176.300 0.374 0.000 1.334 183 D CA -0.428 53.760 54.000 0.313 0.000 0.950 183 D CB 2.270 43.262 40.800 0.321 0.000 1.433 183 D HN 0.569 nan 8.370 nan 0.000 0.580 184 S N 3.254 119.125 115.700 0.285 0.000 2.510 184 S HA 0.273 4.743 4.470 -0.000 0.000 0.279 184 S C -2.046 172.735 174.600 0.303 0.000 1.284 184 S CA -0.902 57.477 58.200 0.299 0.000 1.059 184 S CB 0.680 63.992 63.200 0.188 0.000 0.901 184 S HN 0.314 nan 8.310 nan 0.000 0.491 185 P HA 0.102 nan 4.420 nan 0.000 0.268 185 P C -0.779 176.638 177.300 0.194 0.000 1.208 185 P CA -0.134 63.105 63.100 0.232 0.000 0.777 185 P CB 0.477 32.094 31.700 -0.139 0.000 0.875 186 K N 1.298 121.840 120.400 0.237 0.000 2.394 186 K HA 0.636 4.956 4.320 -0.000 0.000 0.260 186 K C -0.318 176.448 176.600 0.277 0.000 0.967 186 K CA -0.562 55.854 56.287 0.214 0.000 0.855 186 K CB 1.709 34.325 32.500 0.192 0.000 1.101 186 K HN 0.510 nan 8.250 nan 0.000 0.433 187 A N 2.871 125.841 122.820 0.249 0.000 2.309 187 A HA 0.786 5.106 4.320 -0.000 0.000 0.317 187 A C -0.880 176.948 177.584 0.408 0.000 1.134 187 A CA -0.431 51.783 52.037 0.296 0.000 0.866 187 A CB 0.859 19.941 19.000 0.137 0.000 1.329 187 A HN 0.940 nan 8.150 nan 0.000 0.477 188 H N -2.864 116.348 119.070 0.236 0.000 2.894 188 H HA 0.576 5.132 4.556 -0.000 0.000 0.282 188 H C -2.027 173.509 175.328 0.346 0.000 1.448 188 H CA -0.623 55.559 56.048 0.225 0.000 1.158 188 H CB 0.054 29.909 29.762 0.154 0.000 1.818 188 H HN 0.685 nan 8.280 nan 0.000 0.493 189 V N 0.649 120.771 119.914 0.346 0.000 3.074 189 V HA 0.695 4.815 4.120 -0.000 0.000 0.314 189 V C 0.054 176.390 176.094 0.403 0.000 1.117 189 V CA -0.308 62.222 62.300 0.385 0.000 1.014 189 V CB 1.798 33.914 31.823 0.488 0.000 1.057 189 V HN 1.122 nan 8.190 nan 0.000 0.438 190 T N -1.356 113.385 114.554 0.313 0.000 2.900 190 T HA 0.493 4.843 4.350 -0.000 0.000 0.295 190 T C -0.987 173.649 174.700 -0.107 0.000 1.044 190 T CA -0.522 61.667 62.100 0.150 0.000 0.995 190 T CB 1.736 70.701 68.868 0.162 0.000 1.072 190 T HN 0.776 nan 8.240 nan 0.000 0.473 191 H N 1.606 120.473 119.070 -0.338 0.000 2.595 191 H HA 0.309 4.865 4.556 -0.000 0.000 0.313 191 H C -1.030 173.980 175.328 -0.531 0.000 1.023 191 H CA -0.360 55.375 56.048 -0.522 0.000 1.218 191 H CB 0.472 29.871 29.762 -0.605 0.000 1.403 191 H HN 0.749 nan 8.280 nan 0.000 0.477 192 H N 2.489 121.280 119.070 -0.465 0.000 2.673 192 H HA 0.171 4.727 4.556 -0.000 0.000 0.293 192 H C 0.178 175.315 175.328 -0.318 0.000 1.065 192 H CA -0.415 55.461 56.048 -0.287 0.000 1.236 192 H CB 0.836 30.449 29.762 -0.248 0.000 1.389 192 H HN 0.526 nan 8.280 nan 0.000 0.481 193 S N 3.205 118.838 115.700 -0.111 0.000 2.554 193 S HA 0.025 4.495 4.470 -0.000 0.000 0.290 193 S C 0.455 175.004 174.600 -0.086 0.000 1.309 193 S CA 0.205 58.356 58.200 -0.082 0.000 1.047 193 S CB 0.471 63.667 63.200 -0.007 0.000 0.828 193 S HN 0.654 nan 8.310 nan 0.000 0.509 194 R N 1.615 122.059 120.500 -0.093 0.000 2.604 194 R HA 0.316 4.656 4.340 -0.000 0.000 0.261 194 R C -3.136 173.122 176.300 -0.070 0.000 1.080 194 R CA -1.711 54.336 56.100 -0.089 0.000 0.917 194 R CB 1.298 31.521 30.300 -0.128 0.000 1.252 194 R HN 0.351 nan 8.270 nan 0.000 0.456 195 P HA 0.036 nan 4.420 nan 0.000 0.265 195 P C -1.000 176.269 177.300 -0.050 0.000 1.193 195 P CA 0.643 63.717 63.100 -0.045 0.000 0.765 195 P CB 0.612 32.288 31.700 -0.038 0.000 0.823 196 E N 0.524 120.700 120.200 -0.041 0.000 3.125 196 E HA -0.137 4.213 4.350 -0.000 0.000 0.321 196 E C -0.719 175.855 176.600 -0.044 0.000 0.895 196 E CA 0.384 56.760 56.400 -0.040 0.000 1.078 196 E CB -2.068 27.605 29.700 -0.045 0.000 1.515 196 E HN 0.588 nan 8.360 nan 0.000 0.398 197 D N -0.344 120.032 120.400 -0.040 0.000 2.723 197 D HA -0.206 4.434 4.640 -0.000 0.000 0.236 197 D C -0.486 175.778 176.300 -0.060 0.000 1.138 197 D CA 1.908 55.886 54.000 -0.037 0.000 0.676 197 D CB -0.512 40.274 40.800 -0.023 0.000 1.069 197 D HN 0.382 nan 8.370 nan 0.000 0.430 198 K N -0.681 119.665 120.400 -0.090 0.000 2.395 198 K HA 0.828 5.148 4.320 -0.000 0.000 0.247 198 K C -0.785 175.692 176.600 -0.205 0.000 0.973 198 K CA -1.138 55.063 56.287 -0.143 0.000 0.828 198 K CB 3.296 35.711 32.500 -0.142 0.000 1.272 198 K HN -0.008 nan 8.250 nan 0.000 0.439 199 V N -0.627 119.095 119.914 -0.319 0.000 3.049 199 V HA 0.548 4.668 4.120 -0.000 0.000 0.309 199 V C -1.433 174.343 176.094 -0.530 0.000 1.148 199 V CA -0.394 61.616 62.300 -0.483 0.000 0.990 199 V CB 2.383 33.681 31.823 -0.875 0.000 1.039 199 V HN 0.812 nan 8.190 nan 0.000 0.430 200 T N 6.296 120.562 114.554 -0.480 0.000 2.744 200 T HA 0.583 4.933 4.350 -0.000 0.000 0.291 200 T C -0.279 174.134 174.700 -0.478 0.000 0.957 200 T CA -0.152 61.690 62.100 -0.430 0.000 1.002 200 T CB 0.624 69.313 68.868 -0.298 0.000 0.919 200 T HN 0.613 nan 8.240 nan 0.000 0.468 201 L N 3.927 124.779 121.223 -0.617 0.000 2.262 201 L HA 0.501 4.841 4.340 -0.000 0.000 0.288 201 L C 0.559 177.126 176.870 -0.506 0.000 1.035 201 L CA -0.608 53.863 54.840 -0.616 0.000 0.820 201 L CB 0.993 42.504 42.059 -0.913 0.000 1.204 201 L HN 0.441 nan 8.230 nan 0.000 0.424 202 R N 2.951 123.364 120.500 -0.145 0.000 2.387 202 R HA 0.389 4.729 4.340 -0.000 0.000 0.314 202 R C -1.230 175.176 176.300 0.176 0.000 0.958 202 R CA -0.481 55.554 56.100 -0.108 0.000 0.846 202 R CB 1.596 31.622 30.300 -0.458 0.000 1.147 202 R HN 0.609 nan 8.270 nan 0.000 0.447 203 C N 6.452 125.961 119.300 0.347 0.000 2.265 203 C HA 0.425 4.885 4.460 -0.000 0.000 0.332 203 C C -0.703 174.264 174.990 -0.039 0.000 1.248 203 C CA -0.617 58.491 59.018 0.151 0.000 1.727 203 C CB -0.690 26.937 27.740 -0.188 0.000 2.348 203 C HN 0.822 nan 8.230 nan 0.000 0.519 204 W N 4.129 125.396 121.300 -0.056 0.000 2.376 204 W HA 0.593 5.253 4.660 -0.000 0.000 0.322 204 W C 0.104 176.635 176.519 0.020 0.000 1.160 204 W CA -0.200 57.126 57.345 -0.030 0.000 1.218 204 W CB 1.131 30.323 29.460 -0.445 0.000 1.205 204 W HN 0.846 nan 8.180 nan 0.000 0.559 205 A N 4.133 127.168 122.820 0.358 0.000 2.459 205 A HA 0.916 5.236 4.320 -0.000 0.000 0.296 205 A C -1.608 176.240 177.584 0.440 0.000 1.039 205 A CA -0.717 51.447 52.037 0.211 0.000 0.698 205 A CB 0.819 19.747 19.000 -0.120 0.000 1.261 205 A HN 0.908 nan 8.150 nan 0.000 0.405 206 L N -0.974 120.563 121.223 0.523 0.000 2.700 206 L HA 0.846 5.186 4.340 -0.000 0.000 0.255 206 L C 0.319 177.459 176.870 0.450 0.000 0.933 206 L CA 0.120 55.334 54.840 0.623 0.000 0.920 206 L CB 1.285 43.624 42.059 0.465 0.000 1.472 206 L HN 2.094 nan 8.230 nan 0.000 0.426 207 G N 0.735 109.721 108.800 0.310 0.000 2.184 207 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.206 207 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.206 207 G C -0.195 174.845 174.900 0.232 0.000 0.995 207 G CA 0.053 45.264 45.100 0.185 0.000 0.651 207 G HN 1.366 nan 8.290 nan 0.000 0.511 208 F N 0.376 120.417 119.950 0.153 0.000 2.375 208 F HA 0.847 5.374 4.527 -0.000 0.000 0.333 208 F C 0.858 176.841 175.800 0.306 0.000 1.104 208 F CA -2.235 55.870 58.000 0.175 0.000 1.149 208 F CB 0.422 39.380 39.000 -0.070 0.000 1.190 208 F HN 0.011 nan 8.300 nan 0.000 0.533 209 Y N 2.009 122.522 120.300 0.354 0.000 3.137 209 Y HA 0.371 4.921 4.550 -0.000 0.000 0.486 209 Y C -1.977 174.080 175.900 0.262 0.000 1.249 209 Y CA -1.465 56.778 58.100 0.237 0.000 1.949 209 Y CB -1.016 37.566 38.460 0.202 0.000 1.622 209 Y HN 0.395 nan 8.280 nan 0.000 0.721 210 P HA -0.171 nan 4.420 nan 0.000 0.247 210 P C -0.438 176.948 177.300 0.144 0.000 1.073 210 P CA 1.536 64.671 63.100 0.058 0.000 0.773 210 P CB -0.292 31.412 31.700 0.007 0.000 0.653 211 A N 2.832 125.510 122.820 -0.237 0.000 2.225 211 A HA -0.131 4.189 4.320 -0.000 0.000 0.215 211 A C 0.901 178.409 177.584 -0.127 0.000 1.164 211 A CA 1.035 52.742 52.037 -0.549 0.000 0.710 211 A CB -0.484 17.909 19.000 -1.011 0.000 0.780 211 A HN 0.508 nan 8.150 nan 0.000 0.473 212 D N -0.915 119.499 120.400 0.024 0.000 2.210 212 D HA 0.632 5.272 4.640 -0.000 0.000 0.249 212 D C -0.568 175.806 176.300 0.124 0.000 1.078 212 D CA 0.048 54.079 54.000 0.051 0.000 0.875 212 D CB 0.594 41.414 40.800 0.034 0.000 1.175 212 D HN 0.202 nan 8.370 nan 0.000 0.440 213 I N 1.276 121.864 120.570 0.030 0.000 3.021 213 I HA 0.324 4.494 4.170 -0.000 0.000 0.305 213 I C -1.268 174.819 176.117 -0.050 0.000 1.434 213 I CA -0.443 60.837 61.300 -0.034 0.000 0.969 213 I CB 2.355 40.147 38.000 -0.347 0.000 1.328 213 I HN 0.347 nan 8.210 nan 0.000 0.486 214 T N 5.056 119.573 114.554 -0.061 0.000 2.886 214 T HA 0.642 4.992 4.350 -0.000 0.000 0.292 214 T C -0.931 173.633 174.700 -0.227 0.000 1.012 214 T CA -0.594 61.458 62.100 -0.080 0.000 0.982 214 T CB 1.838 70.727 68.868 0.035 0.000 1.018 214 T HN 0.265 nan 8.240 nan 0.000 0.451 215 L N 2.742 123.836 121.223 -0.214 0.000 2.381 215 L HA 0.818 5.158 4.340 -0.000 0.000 0.268 215 L C -0.247 176.472 176.870 -0.251 0.000 0.997 215 L CA -0.865 53.800 54.840 -0.290 0.000 0.818 215 L CB 2.501 44.427 42.059 -0.222 0.000 1.310 215 L HN 0.923 nan 8.230 nan 0.000 0.416 216 T N -2.535 111.807 114.554 -0.352 0.000 2.923 216 T HA 0.505 4.855 4.350 -0.000 0.000 0.311 216 T C -1.448 173.041 174.700 -0.351 0.000 1.183 216 T CA -0.747 61.221 62.100 -0.220 0.000 1.020 216 T CB 1.452 70.250 68.868 -0.118 0.000 1.165 216 T HN 0.425 nan 8.240 nan 0.000 0.482 217 W N 0.883 122.151 121.300 -0.054 0.000 2.573 217 W HA 0.670 5.330 4.660 -0.000 0.000 0.326 217 W C 0.181 176.695 176.519 -0.008 0.000 1.049 217 W CA -0.461 56.861 57.345 -0.039 0.000 1.220 217 W CB 2.079 31.543 29.460 0.006 0.000 1.373 217 W HN 0.694 nan 8.180 nan 0.000 0.507 218 Q N 1.743 121.710 119.800 0.280 0.000 2.451 218 Q HA 0.573 4.913 4.340 -0.000 0.000 0.281 218 Q C -1.534 174.526 176.000 0.100 0.000 1.099 218 Q CA -1.234 54.658 55.803 0.150 0.000 0.806 218 Q CB 2.599 31.355 28.738 0.031 0.000 1.419 218 Q HN 0.380 nan 8.270 nan 0.000 0.427 219 L N 2.994 124.192 121.223 -0.040 0.000 2.529 219 L HA 0.410 4.750 4.340 -0.000 0.000 0.246 219 L C -1.632 175.174 176.870 -0.106 0.000 1.394 219 L CA 0.045 54.724 54.840 -0.268 0.000 0.906 219 L CB 0.212 42.008 42.059 -0.439 0.000 1.170 219 L HN 0.649 nan 8.230 nan 0.000 0.501 220 N N 2.863 121.547 118.700 -0.027 0.000 2.623 220 N HA -0.150 4.590 4.740 -0.000 0.000 0.271 220 N C 0.784 176.315 175.510 0.035 0.000 1.206 220 N CA 0.924 53.986 53.050 0.020 0.000 0.666 220 N CB -0.999 37.501 38.487 0.022 0.000 0.887 220 N HN 0.988 nan 8.380 nan 0.000 0.554 221 G N 0.290 109.128 108.800 0.064 0.000 2.341 221 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.292 221 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.292 221 G C -0.286 174.653 174.900 0.066 0.000 1.021 221 G CA 0.941 46.086 45.100 0.076 0.000 0.905 221 G HN 0.641 nan 8.290 nan 0.000 0.508 222 E N 0.096 120.335 120.200 0.065 0.000 2.278 222 E HA 0.213 4.563 4.350 -0.000 0.000 0.272 222 E C -0.117 176.530 176.600 0.079 0.000 0.890 222 E CA -0.723 55.713 56.400 0.061 0.000 0.770 222 E CB 1.212 30.935 29.700 0.039 0.000 1.212 222 E HN 0.358 nan 8.360 nan 0.000 0.415 223 E N 2.890 123.141 120.200 0.085 0.000 2.413 223 E HA 0.047 4.397 4.350 -0.000 0.000 0.263 223 E C 0.666 177.325 176.600 0.099 0.000 1.015 223 E CA 0.223 56.681 56.400 0.097 0.000 0.916 223 E CB 0.949 30.702 29.700 0.088 0.000 0.947 223 E HN 0.456 nan 8.360 nan 0.000 0.440 224 L N 1.959 123.258 121.223 0.126 0.000 3.259 224 L HA 0.169 4.509 4.340 -0.000 0.000 0.292 224 L C 1.696 178.642 176.870 0.126 0.000 1.219 224 L CA -0.028 54.893 54.840 0.136 0.000 1.035 224 L CB 0.036 42.215 42.059 0.200 0.000 1.424 224 L HN 0.509 nan 8.230 nan 0.000 0.603 225 I N -2.284 118.352 120.570 0.109 0.000 2.502 225 I HA -0.291 3.879 4.170 -0.000 0.000 0.258 225 I C 2.274 178.433 176.117 0.070 0.000 1.172 225 I CA 0.902 62.257 61.300 0.091 0.000 1.430 225 I CB -0.398 37.642 38.000 0.067 0.000 1.086 225 I HN 0.354 nan 8.210 nan 0.000 0.440 226 Q N 2.756 122.593 119.800 0.061 0.000 1.554 226 Q HA -0.221 4.119 4.340 -0.000 0.000 0.504 226 Q C 1.193 177.213 176.000 0.033 0.000 0.993 226 Q CA 2.412 58.241 55.803 0.043 0.000 0.887 226 Q CB -0.331 28.430 28.738 0.039 0.000 0.943 226 Q HN 0.617 nan 8.270 nan 0.000 0.379 227 D N 0.295 120.710 120.400 0.025 0.000 2.395 227 D HA -0.003 4.637 4.640 -0.000 0.000 0.250 227 D C 0.488 176.788 176.300 -0.000 0.000 1.203 227 D CA 0.086 54.090 54.000 0.007 0.000 0.872 227 D CB -0.387 40.411 40.800 -0.003 0.000 0.941 227 D HN 0.328 nan 8.370 nan 0.000 0.504 228 M N 0.759 120.374 119.600 0.025 0.000 2.114 228 M HA 0.134 4.614 4.480 -0.000 0.000 0.280 228 M C -0.118 176.203 176.300 0.036 0.000 1.209 228 M CA -0.131 55.189 55.300 0.033 0.000 1.044 228 M CB 1.408 34.070 32.600 0.104 0.000 1.404 228 M HN -0.192 nan 8.290 nan 0.000 0.499 229 E N 1.564 121.804 120.200 0.065 0.000 2.218 229 E HA 0.509 4.859 4.350 -0.000 0.000 0.263 229 E C -2.056 174.673 176.600 0.215 0.000 0.879 229 E CA -0.416 56.050 56.400 0.109 0.000 0.762 229 E CB 1.436 31.188 29.700 0.086 0.000 1.166 229 E HN 0.614 nan 8.360 nan 0.000 0.415 230 L N 3.231 124.532 121.223 0.130 0.000 2.279 230 L HA 0.693 5.033 4.340 -0.000 0.000 0.262 230 L C -0.864 175.924 176.870 -0.137 0.000 1.019 230 L CA -1.210 53.655 54.840 0.041 0.000 0.823 230 L CB 2.208 44.270 42.059 0.005 0.000 1.358 230 L HN 0.471 nan 8.230 nan 0.000 0.432 231 V N -2.026 117.689 119.914 -0.333 0.000 2.686 231 V HA 0.455 4.575 4.120 -0.000 0.000 0.306 231 V C -0.422 175.506 176.094 -0.277 0.000 1.065 231 V CA -0.860 61.173 62.300 -0.445 0.000 0.894 231 V CB 1.546 32.795 31.823 -0.957 0.000 1.004 231 V HN 0.796 nan 8.190 nan 0.000 0.424 232 E N 2.323 122.418 120.200 -0.174 0.000 2.437 232 E HA 0.090 4.440 4.350 -0.000 0.000 0.263 232 E C -0.085 176.467 176.600 -0.080 0.000 1.030 232 E CA -0.098 56.247 56.400 -0.092 0.000 0.934 232 E CB 0.823 30.491 29.700 -0.054 0.000 0.943 232 E HN 0.864 nan 8.360 nan 0.000 0.444 233 T N 4.147 118.703 114.554 0.004 0.000 2.934 233 T HA 0.038 4.388 4.350 -0.000 0.000 0.306 233 T C 0.220 175.003 174.700 0.138 0.000 1.042 233 T CA 0.282 62.447 62.100 0.107 0.000 1.145 233 T CB 0.195 69.185 68.868 0.204 0.000 0.982 233 T HN 0.341 nan 8.240 nan 0.000 0.544 234 R N 3.892 124.471 120.500 0.132 0.000 2.229 234 R HA 0.292 4.632 4.340 -0.000 0.000 0.328 234 R C -2.576 173.687 176.300 -0.060 0.000 1.009 234 R CA -1.965 54.157 56.100 0.037 0.000 0.864 234 R CB 0.723 31.026 30.300 0.004 0.000 1.085 234 R HN 0.348 nan 8.270 nan 0.000 0.453 235 P HA 0.007 nan 4.420 nan 0.000 0.269 235 P C -0.097 176.905 177.300 -0.497 0.000 1.252 235 P CA 0.217 62.860 63.100 -0.762 0.000 0.780 235 P CB 1.164 32.565 31.700 -0.499 0.000 0.829 236 A N 4.328 126.827 122.820 -0.534 0.000 2.225 236 A HA 0.179 4.499 4.320 -0.000 0.000 0.215 236 A C 1.494 178.944 177.584 -0.223 0.000 1.164 236 A CA 0.855 52.737 52.037 -0.258 0.000 0.710 236 A CB -1.430 17.452 19.000 -0.197 0.000 0.780 236 A HN 0.673 nan 8.150 nan 0.000 0.473 237 G N 0.384 109.006 108.800 -0.296 0.000 2.351 237 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.297 237 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.297 237 G C -0.239 174.568 174.900 -0.156 0.000 1.054 237 G CA 0.891 45.871 45.100 -0.201 0.000 1.123 237 G HN 1.531 nan 8.290 nan 0.000 0.512 238 D N -2.371 117.922 120.400 -0.179 0.000 4.476 238 D HA 0.370 5.010 4.640 -0.000 0.000 0.114 238 D C 1.200 177.405 176.300 -0.159 0.000 0.602 238 D CA 1.110 55.030 54.000 -0.133 0.000 0.653 238 D CB -1.036 39.703 40.800 -0.100 0.000 1.615 238 D HN 1.820 nan 8.370 nan 0.000 0.382 239 G N -0.465 108.222 108.800 -0.189 0.000 2.162 239 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.260 239 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.260 239 G C 0.414 175.142 174.900 -0.287 0.000 0.976 239 G CA 1.298 46.263 45.100 -0.225 0.000 0.655 239 G HN 1.487 nan 8.290 nan 0.000 0.533 240 T N -2.487 111.936 114.554 -0.219 0.000 2.838 240 T HA 0.833 5.183 4.350 -0.000 0.000 0.292 240 T C -0.470 174.116 174.700 -0.190 0.000 1.113 240 T CA -0.634 61.411 62.100 -0.092 0.000 1.008 240 T CB 2.239 71.032 68.868 -0.124 0.000 1.259 240 T HN 0.494 nan 8.240 nan 0.000 0.520 241 F N -0.024 119.536 119.950 -0.650 0.000 2.835 241 F HA 0.777 5.304 4.527 -0.000 0.000 0.373 241 F C 0.110 175.601 175.800 -0.516 0.000 1.209 241 F CA -0.912 56.688 58.000 -0.667 0.000 1.082 241 F CB 1.523 40.091 39.000 -0.719 0.000 1.472 241 F HN 0.645 nan 8.300 nan 0.000 0.519 242 Q N 0.351 120.252 119.800 0.169 0.000 2.391 242 Q HA 0.582 4.922 4.340 -0.000 0.000 0.279 242 Q C -1.752 174.498 176.000 0.416 0.000 1.028 242 Q CA -1.205 54.865 55.803 0.445 0.000 0.836 242 Q CB 3.561 32.471 28.738 0.286 0.000 1.414 242 Q HN 0.458 nan 8.270 nan 0.000 0.397 243 K N 1.562 122.169 120.400 0.345 0.000 2.572 243 K HA 0.571 4.891 4.320 -0.000 0.000 0.263 243 K C -2.204 174.394 176.600 -0.004 0.000 0.932 243 K CA -0.553 55.760 56.287 0.044 0.000 0.838 243 K CB 1.590 34.119 32.500 0.048 0.000 1.366 243 K HN 0.713 nan 8.250 nan 0.000 0.425 244 W N 1.732 122.911 121.300 -0.201 0.000 3.075 244 W HA 0.886 5.546 4.660 -0.000 0.000 0.334 244 W C -1.724 174.648 176.519 -0.245 0.000 1.243 244 W CA -1.210 55.913 57.345 -0.370 0.000 1.170 244 W CB 1.198 30.087 29.460 -0.951 0.000 1.452 244 W HN 0.784 nan 8.180 nan 0.000 0.572 245 A N 1.628 124.755 122.820 0.512 0.000 2.606 245 A HA 0.834 5.154 4.320 -0.000 0.000 0.293 245 A C -0.836 177.008 177.584 0.432 0.000 1.082 245 A CA -0.117 52.220 52.037 0.500 0.000 0.685 245 A CB 1.559 20.740 19.000 0.302 0.000 1.284 245 A HN 1.355 nan 8.150 nan 0.000 0.408 246 S N -0.882 114.943 115.700 0.209 0.000 2.672 246 S HA 0.867 5.337 4.470 -0.000 0.000 0.271 246 S C -1.297 173.049 174.600 -0.424 0.000 1.171 246 S CA -0.112 57.960 58.200 -0.214 0.000 0.817 246 S CB 1.068 64.024 63.200 -0.406 0.000 1.150 246 S HN 2.391 nan 8.310 nan 0.000 0.478 247 V N 0.395 119.879 119.914 -0.716 0.000 3.167 247 V HA 0.690 4.810 4.120 -0.000 0.000 0.293 247 V C -1.422 174.322 176.094 -0.584 0.000 1.379 247 V CA -0.296 61.673 62.300 -0.553 0.000 1.019 247 V CB 1.879 33.378 31.823 -0.539 0.000 1.115 247 V HN 1.652 nan 8.190 nan 0.000 0.442 248 V N 3.794 123.458 119.914 -0.416 0.000 2.498 248 V HA 0.898 5.018 4.120 -0.000 0.000 0.279 248 V C -0.052 175.779 176.094 -0.439 0.000 1.048 248 V CA 0.093 62.156 62.300 -0.394 0.000 0.967 248 V CB 0.933 32.600 31.823 -0.260 0.000 0.988 248 V HN 1.795 nan 8.190 nan 0.000 0.473 249 V N 1.653 121.268 119.914 -0.498 0.000 2.888 249 V HA 0.745 4.865 4.120 -0.000 0.000 0.309 249 V C -2.938 172.984 176.094 -0.285 0.000 1.114 249 V CA -2.564 59.435 62.300 -0.502 0.000 0.940 249 V CB 1.908 33.075 31.823 -1.093 0.000 1.021 249 V HN 0.722 nan 8.190 nan 0.000 0.426 250 P HA 0.113 nan 4.420 nan 0.000 0.266 250 P C -0.361 176.903 177.300 -0.060 0.000 1.193 250 P CA -0.013 63.041 63.100 -0.077 0.000 0.770 250 P CB 0.238 31.921 31.700 -0.028 0.000 0.836 251 L N 2.521 123.719 121.223 -0.042 0.000 2.461 251 L HA 0.318 4.658 4.340 -0.000 0.000 0.272 251 L C 1.552 178.451 176.870 0.049 0.000 1.197 251 L CA 1.852 56.694 54.840 0.003 0.000 0.836 251 L CB -0.883 41.181 42.059 0.008 0.000 1.105 251 L HN 0.791 nan 8.230 nan 0.000 0.477 252 G N 3.269 112.129 108.800 0.099 0.000 2.498 252 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.229 252 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.229 252 G C 1.089 176.121 174.900 0.220 0.000 1.156 252 G CA 0.446 45.634 45.100 0.147 0.000 0.680 252 G HN 0.618 nan 8.290 nan 0.000 0.512 253 K N 1.135 121.638 120.400 0.171 0.000 2.591 253 K HA 0.170 4.490 4.320 -0.000 0.000 0.197 253 K C 1.778 178.655 176.600 0.463 0.000 1.026 253 K CA 0.683 57.115 56.287 0.241 0.000 1.127 253 K CB -0.009 32.570 32.500 0.132 0.000 0.871 253 K HN 0.622 nan 8.250 nan 0.000 0.507 254 E N 1.071 121.505 120.200 0.389 0.000 2.015 254 E HA -0.240 4.110 4.350 -0.000 0.000 0.191 254 E C 1.751 178.675 176.600 0.541 0.000 0.991 254 E CA 1.423 58.065 56.400 0.403 0.000 0.802 254 E CB -0.088 29.834 29.700 0.370 0.000 0.759 254 E HN 0.364 nan 8.360 nan 0.000 0.447 255 Q N -0.164 119.915 119.800 0.465 0.000 2.404 255 Q HA -0.236 4.104 4.340 -0.000 0.000 0.214 255 Q C 0.969 177.034 176.000 0.107 0.000 0.992 255 Q CA 1.589 57.531 55.803 0.231 0.000 0.899 255 Q CB -0.551 28.198 28.738 0.018 0.000 0.921 255 Q HN 0.431 nan 8.270 nan 0.000 0.453 256 Y N -1.110 119.310 120.300 0.201 0.000 2.466 256 Y HA 0.209 4.759 4.550 -0.000 0.000 0.272 256 Y C -0.212 175.658 175.900 -0.050 0.000 1.169 256 Y CA -0.368 57.762 58.100 0.050 0.000 1.285 256 Y CB 0.182 38.617 38.460 -0.042 0.000 1.078 256 Y HN 0.044 nan 8.280 nan 0.000 0.523 257 Y N 0.086 120.546 120.300 0.268 0.000 2.377 257 Y HA 0.508 5.058 4.550 -0.000 0.000 0.339 257 Y C 0.211 176.301 175.900 0.317 0.000 1.011 257 Y CA -1.320 56.936 58.100 0.260 0.000 1.093 257 Y CB 1.665 40.237 38.460 0.187 0.000 1.201 257 Y HN -0.167 nan 8.280 nan 0.000 0.455 258 T N -0.401 114.386 114.554 0.388 0.000 2.881 258 T HA 0.469 4.819 4.350 -0.000 0.000 0.290 258 T C -0.973 173.568 174.700 -0.265 0.000 1.000 258 T CA -0.764 61.401 62.100 0.108 0.000 0.978 258 T CB 1.009 69.846 68.868 -0.052 0.000 0.997 258 T HN 0.720 nan 8.240 nan 0.000 0.443 259 C N 3.363 122.283 119.300 -0.634 0.000 2.366 259 C HA 0.751 5.211 4.460 -0.000 0.000 0.345 259 C C -0.858 173.700 174.990 -0.720 0.000 1.209 259 C CA -0.255 58.067 59.018 -1.161 0.000 2.050 259 C CB -0.091 26.536 27.740 -1.855 0.000 2.359 259 C HN 1.001 nan 8.230 nan 0.000 0.527 260 H N 2.762 121.525 119.070 -0.511 0.000 2.589 260 H HA 0.503 5.059 4.556 -0.000 0.000 0.351 260 H C -0.836 174.153 175.328 -0.566 0.000 1.074 260 H CA -0.412 55.380 56.048 -0.428 0.000 1.203 260 H CB 1.745 31.273 29.762 -0.389 0.000 1.558 260 H HN 0.486 nan 8.280 nan 0.000 0.522 261 V N 4.125 123.891 119.914 -0.246 0.000 2.304 261 V HA 0.231 4.351 4.120 -0.000 0.000 0.278 261 V C -0.910 175.136 176.094 -0.080 0.000 1.018 261 V CA -0.980 61.175 62.300 -0.241 0.000 0.814 261 V CB -0.170 31.572 31.823 -0.135 0.000 1.021 261 V HN 0.455 nan 8.190 nan 0.000 0.440 262 Y N 3.446 123.725 120.300 -0.034 0.000 2.353 262 Y HA 0.735 5.285 4.550 -0.000 0.000 0.340 262 Y C 0.091 176.018 175.900 0.045 0.000 0.972 262 Y CA -1.158 56.936 58.100 -0.010 0.000 1.157 262 Y CB 0.746 39.193 38.460 -0.022 0.000 1.157 262 Y HN 0.773 nan 8.280 nan 0.000 0.495 263 H N 2.184 121.297 119.070 0.073 0.000 2.877 263 H HA 0.194 4.749 4.556 -0.000 0.000 0.347 263 H C 0.612 175.960 175.328 0.033 0.000 1.042 263 H CA -1.207 54.852 56.048 0.019 0.000 1.276 263 H CB 1.541 31.286 29.762 -0.029 0.000 1.681 263 H HN 0.690 nan 8.280 nan 0.000 0.521 264 Q N 2.488 122.099 119.800 -0.315 0.000 2.404 264 Q HA -0.106 4.234 4.340 -0.000 0.000 0.214 264 Q C 0.705 176.549 176.000 -0.259 0.000 0.992 264 Q CA 1.764 57.401 55.803 -0.277 0.000 0.899 264 Q CB -0.079 28.504 28.738 -0.259 0.000 0.921 264 Q HN 0.647 nan 8.270 nan 0.000 0.453 265 G N 0.828 109.424 108.800 -0.339 0.000 3.518 265 G HA2 0.372 4.332 3.960 -0.000 0.000 0.273 265 G HA3 0.372 4.332 3.960 -0.000 0.000 0.273 265 G C -0.355 174.553 174.900 0.013 0.000 1.199 265 G CA -0.484 44.554 45.100 -0.103 0.000 0.899 265 G HN 0.183 nan 8.290 nan 0.000 0.533 266 L N 2.086 123.312 121.223 0.006 0.000 2.345 266 L HA 0.333 4.673 4.340 -0.000 0.000 0.274 266 L C -2.244 174.638 176.870 0.020 0.000 0.999 266 L CA -1.877 52.991 54.840 0.046 0.000 0.849 266 L CB 2.686 44.797 42.059 0.088 0.000 1.220 266 L HN -0.045 nan 8.230 nan 0.000 0.422 267 P HA 0.206 nan 4.420 nan 0.000 0.273 267 P C -0.719 176.587 177.300 0.009 0.000 1.428 267 P CA 0.072 63.175 63.100 0.005 0.000 0.995 267 P CB 0.546 32.250 31.700 0.007 0.000 1.286 268 E N 1.129 121.329 120.200 0.000 0.000 7.515 268 E HA -0.057 4.293 4.350 -0.000 0.000 0.265 268 E C -2.580 174.036 176.600 0.027 0.000 0.812 268 E CA -0.629 55.771 56.400 0.000 0.000 1.543 268 E CB -0.978 28.727 29.700 0.007 0.000 0.907 268 E HN 0.325 nan 8.360 nan 0.000 0.262 269 P HA 0.032 nan 4.420 nan 0.000 0.270 269 P C -0.199 177.152 177.300 0.085 0.000 1.227 269 P CA -0.054 63.118 63.100 0.121 0.000 0.788 269 P CB 0.530 32.369 31.700 0.233 0.000 0.926 270 L N 1.235 122.512 121.223 0.090 0.000 2.326 270 L HA 0.333 4.673 4.340 -0.000 0.000 0.278 270 L C 0.133 177.057 176.870 0.089 0.000 1.092 270 L CA 0.232 55.113 54.840 0.069 0.000 0.810 270 L CB 0.862 42.953 42.059 0.053 0.000 1.153 270 L HN 0.342 nan 8.230 nan 0.000 0.439 271 T N 4.924 119.540 114.554 0.104 0.000 2.890 271 T HA 0.564 4.914 4.350 -0.000 0.000 0.295 271 T C -0.493 174.273 174.700 0.110 0.000 0.993 271 T CA -0.439 61.767 62.100 0.176 0.000 0.979 271 T CB 1.042 70.029 68.868 0.198 0.000 0.967 271 T HN 0.273 nan 8.240 nan 0.000 0.441 272 L N 2.647 123.906 121.223 0.060 0.000 2.354 272 L HA 0.786 5.126 4.340 -0.000 0.000 0.269 272 L C -0.044 176.883 176.870 0.095 0.000 1.005 272 L CA -1.167 53.715 54.840 0.070 0.000 0.819 272 L CB 2.440 44.541 42.059 0.070 0.000 1.311 272 L HN 0.411 nan 8.230 nan 0.000 0.423 273 R N 0.071 120.673 120.500 0.170 0.000 2.799 273 R HA 0.415 4.755 4.340 -0.000 0.000 0.270 273 R C -1.824 174.668 176.300 0.320 0.000 1.010 273 R CA -0.566 55.685 56.100 0.253 0.000 0.916 273 R CB 2.481 32.883 30.300 0.171 0.000 1.228 273 R HN 0.581 nan 8.270 nan 0.000 0.469 274 W N 0.000 121.411 121.300 0.184 0.000 2.388 274 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 274 W CA 0.000 57.431 57.345 0.142 0.000 1.226 274 W CB 0.000 29.563 29.460 0.171 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535