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 3evk_1_C DATA FIRST_RESID 12 DATA SEQUENCE SVTTKRYTLP PLPYAYNALE PYISAEIMQL HHQKHHQGYV NGANAALEKL DATA SEQUENCE EKFRKGEAQI DIRAVLRDLS FHLNGHILHS IFWPNMAPPG KGGGKPGGKI DATA SEQUENCE ADLINKFFGS FEKFKEEFSQ AAKNVEGVGW AILVYEPLEE QLLILQIEKH DATA SEQUENCE NLMHAADAQV LLALDVWEHA YYLQYKNDRG SYVDNWWNVV NWDDVERRLQ DATA SEQUENCE KALNGQIALK L 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.591 174.600 -0.015 0.000 1.055 12 S CA 0.000 58.191 58.200 -0.014 0.000 1.107 12 S CB 0.000 63.194 63.200 -0.011 0.000 0.593 13 V N 2.834 122.740 119.914 -0.014 0.000 2.540 13 V HA 0.885 5.005 4.120 0.000 0.000 0.302 13 V C 0.142 176.234 176.094 -0.004 0.000 1.035 13 V CA -0.513 61.781 62.300 -0.011 0.000 0.873 13 V CB 1.921 33.734 31.823 -0.016 0.000 0.992 13 V HN 1.030 nan 8.190 nan 0.000 0.428 14 T N 0.375 114.929 114.554 0.000 0.000 2.900 14 T HA 0.817 5.167 4.350 0.000 0.000 0.295 14 T C -0.427 174.279 174.700 0.009 0.000 1.044 14 T CA -0.554 61.547 62.100 0.001 0.000 0.995 14 T CB 2.077 70.942 68.868 -0.006 0.000 1.072 14 T HN 0.802 nan 8.240 nan 0.000 0.473 15 T N 0.209 114.768 114.554 0.008 0.000 2.893 15 T HA 0.688 5.038 4.350 0.000 0.000 0.291 15 T C -0.881 173.805 174.700 -0.024 0.000 1.028 15 T CA -1.204 60.904 62.100 0.012 0.000 0.995 15 T CB 1.569 70.462 68.868 0.042 0.000 1.051 15 T HN 0.568 nan 8.240 nan 0.000 0.470 16 K N 2.450 122.814 120.400 -0.059 0.000 2.201 16 K HA 0.468 4.788 4.320 0.000 0.000 0.278 16 K C 0.037 176.485 176.600 -0.253 0.000 1.027 16 K CA -0.781 55.420 56.287 -0.144 0.000 0.909 16 K CB 1.167 33.565 32.500 -0.171 0.000 1.062 16 K HN 0.479 nan 8.250 nan 0.000 0.465 17 R N 1.811 122.177 120.500 -0.223 0.000 2.532 17 R HA 0.348 4.688 4.340 0.000 0.000 0.272 17 R C -0.057 176.018 176.300 -0.374 0.000 1.032 17 R CA -0.626 55.355 56.100 -0.198 0.000 1.089 17 R CB 0.193 30.457 30.300 -0.060 0.000 1.098 17 R HN 0.457 nan 8.270 nan 0.000 0.526 18 Y N -0.598 119.698 120.300 -0.007 0.000 2.419 18 Y HA 0.375 4.925 4.550 0.000 0.000 0.328 18 Y C 0.949 176.791 175.900 -0.097 0.000 1.162 18 Y CA -0.291 57.794 58.100 -0.025 0.000 1.174 18 Y CB 1.677 40.085 38.460 -0.087 0.000 1.228 18 Y HN 0.549 nan 8.280 nan 0.000 0.473 19 T N -0.325 114.267 114.554 0.064 0.000 2.906 19 T HA 0.487 4.837 4.350 0.000 0.000 0.295 19 T C -1.251 173.436 174.700 -0.022 0.000 1.061 19 T CA -0.986 61.108 62.100 -0.010 0.000 1.000 19 T CB 1.471 70.347 68.868 0.013 0.000 1.103 19 T HN 0.476 nan 8.240 nan 0.000 0.486 20 L N 4.049 125.207 121.223 -0.109 0.000 2.418 20 L HA 0.431 4.771 4.340 0.000 0.000 0.274 20 L C -2.069 174.788 176.870 -0.021 0.000 1.135 20 L CA -1.369 53.359 54.840 -0.187 0.000 0.870 20 L CB 0.021 41.892 42.059 -0.314 0.000 1.154 20 L HN 0.527 nan 8.230 nan 0.000 0.462 21 P HA 0.339 nan 4.420 nan 0.000 0.279 21 P C -2.728 174.677 177.300 0.175 0.000 1.239 21 P CA -1.526 61.670 63.100 0.159 0.000 0.789 21 P CB 0.231 32.084 31.700 0.256 0.000 0.933 22 P HA 0.124 nan 4.420 nan 0.000 0.270 22 P C 0.156 177.313 177.300 -0.239 0.000 1.223 22 P CA -0.038 63.029 63.100 -0.055 0.000 0.785 22 P CB 0.396 32.039 31.700 -0.094 0.000 0.923 23 L N 3.497 124.351 121.223 -0.616 0.000 2.467 23 L HA 0.093 4.433 4.340 0.000 0.000 0.270 23 L C -1.102 175.389 176.870 -0.632 0.000 1.205 23 L CA -1.196 53.157 54.840 -0.812 0.000 0.828 23 L CB 0.014 41.441 42.059 -1.052 0.000 1.101 23 L HN 0.373 nan 8.230 nan 0.000 0.479 24 P HA 0.044 nan 4.420 nan 0.000 0.249 24 P C -1.289 175.804 177.300 -0.346 0.000 1.229 24 P CA 0.614 63.447 63.100 -0.446 0.000 0.788 24 P CB 0.078 31.629 31.700 -0.248 0.000 1.072 25 Y N -3.630 116.592 120.300 -0.129 0.000 2.725 25 Y HA 0.722 5.272 4.550 -0.000 0.000 0.333 25 Y C -0.328 175.454 175.900 -0.198 0.000 1.242 25 Y CA -2.825 55.204 58.100 -0.119 0.000 1.059 25 Y CB -0.025 38.398 38.460 -0.062 0.000 1.306 25 Y HN -0.181 nan 8.280 nan 0.000 0.454 26 A N 0.143 123.013 122.820 0.082 0.000 2.406 26 A HA 0.286 4.606 4.320 0.000 0.000 0.243 26 A C -0.007 177.608 177.584 0.052 0.000 1.082 26 A CA -0.190 51.814 52.037 -0.056 0.000 0.786 26 A CB -0.297 18.696 19.000 -0.012 0.000 1.029 26 A HN 0.799 nan 8.150 nan 0.000 0.495 27 Y N 0.756 121.091 120.300 0.059 0.000 2.274 27 Y HA -0.178 4.372 4.550 0.000 0.000 0.290 27 Y C 2.128 178.086 175.900 0.096 0.000 1.145 27 Y CA 1.986 60.128 58.100 0.070 0.000 1.203 27 Y CB -0.335 38.150 38.460 0.041 0.000 0.984 27 Y HN 0.815 nan 8.280 nan 0.000 0.533 28 N N -0.237 118.591 118.700 0.215 0.000 2.268 28 N HA 0.146 4.886 4.740 0.000 0.000 0.204 28 N C 1.247 176.807 175.510 0.082 0.000 1.124 28 N CA 0.690 53.823 53.050 0.138 0.000 0.838 28 N CB -0.428 38.121 38.487 0.103 0.000 0.994 28 N HN 0.171 nan 8.380 nan 0.000 0.489 29 A N 0.436 123.299 122.820 0.071 0.000 2.066 29 A HA 0.141 4.461 4.320 0.000 0.000 0.218 29 A C 1.807 179.350 177.584 -0.069 0.000 1.157 29 A CA 0.503 52.532 52.037 -0.013 0.000 0.670 29 A CB -0.341 18.637 19.000 -0.036 0.000 0.804 29 A HN 0.320 nan 8.150 nan 0.000 0.453 30 L N 0.001 121.204 121.223 -0.034 0.000 2.628 30 L HA 0.149 4.489 4.340 0.000 0.000 0.229 30 L C 0.008 176.949 176.870 0.118 0.000 1.137 30 L CA -0.293 54.566 54.840 0.031 0.000 0.909 30 L CB -0.238 41.847 42.059 0.044 0.000 1.137 30 L HN 0.343 nan 8.230 nan 0.000 0.470 31 E N 2.302 122.528 120.200 0.043 0.000 2.398 31 E HA 0.025 4.375 4.350 0.000 0.000 0.263 31 E C -1.407 175.056 176.600 -0.229 0.000 1.046 31 E CA -1.224 55.152 56.400 -0.040 0.000 0.908 31 E CB 0.767 30.457 29.700 -0.017 0.000 0.963 31 E HN 0.015 nan 8.360 nan 0.000 0.431 32 P HA -0.029 nan 4.420 nan 0.000 0.255 32 P C 0.267 177.447 177.300 -0.199 0.000 1.248 32 P CA 0.585 63.499 63.100 -0.310 0.000 0.807 32 P CB 0.158 31.668 31.700 -0.315 0.000 1.150 33 Y N 0.949 121.351 120.300 0.169 0.000 2.200 33 Y HA 0.059 4.609 4.550 0.000 0.000 0.290 33 Y C 1.597 177.743 175.900 0.410 0.000 1.137 33 Y CA 0.626 58.892 58.100 0.276 0.000 1.163 33 Y CB -0.539 38.040 38.460 0.200 0.000 0.988 33 Y HN -0.125 nan 8.280 nan 0.000 0.518 34 I N 0.045 120.884 120.570 0.448 0.000 2.499 34 I HA 0.232 4.402 4.170 0.000 0.000 0.288 34 I C -0.224 176.070 176.117 0.294 0.000 1.048 34 I CA -1.129 60.446 61.300 0.457 0.000 1.062 34 I CB 1.807 40.128 38.000 0.535 0.000 1.238 34 I HN -0.119 nan 8.210 nan 0.000 0.426 35 S N 4.131 119.977 115.700 0.243 0.000 2.579 35 S HA 0.323 4.793 4.470 0.000 0.000 0.275 35 S C 1.290 175.995 174.600 0.175 0.000 1.345 35 S CA 0.006 58.299 58.200 0.155 0.000 1.031 35 S CB 1.634 64.898 63.200 0.106 0.000 0.892 35 S HN 0.774 nan 8.310 nan 0.000 0.529 36 A N 1.101 124.002 122.820 0.135 0.000 1.940 36 A HA -0.130 4.190 4.320 0.000 0.000 0.219 36 A C 2.145 179.775 177.584 0.076 0.000 1.176 36 A CA 1.724 53.847 52.037 0.144 0.000 0.631 36 A CB -1.127 17.951 19.000 0.131 0.000 0.814 36 A HN 1.036 nan 8.150 nan 0.000 0.446 37 E N -0.052 120.186 120.200 0.062 0.000 2.058 37 E HA -0.195 4.155 4.350 0.000 0.000 0.194 37 E C 1.890 178.533 176.600 0.072 0.000 0.997 37 E CA 1.456 57.876 56.400 0.033 0.000 0.801 37 E CB -0.255 29.471 29.700 0.043 0.000 0.746 37 E HN 0.662 nan 8.360 nan 0.000 0.450 38 I N 0.576 121.235 120.570 0.148 0.000 2.179 38 I HA -0.305 3.865 4.170 0.000 0.000 0.242 38 I C 2.583 178.894 176.117 0.324 0.000 1.088 38 I CA 0.896 62.335 61.300 0.232 0.000 1.357 38 I CB -0.275 37.889 38.000 0.273 0.000 1.051 38 I HN 0.288 nan 8.210 nan 0.000 0.409 39 M N -0.097 119.691 119.600 0.313 0.000 2.108 39 M HA -0.269 4.211 4.480 0.000 0.000 0.261 39 M C 2.295 178.694 176.300 0.165 0.000 1.066 39 M CA 1.788 57.302 55.300 0.356 0.000 1.107 39 M CB -1.296 31.526 32.600 0.369 0.000 1.356 39 M HN 0.346 nan 8.290 nan 0.000 0.406 40 Q N 0.380 120.069 119.800 -0.185 0.000 2.016 40 Q HA -0.123 4.217 4.340 0.000 0.000 0.200 40 Q C 2.176 178.102 176.000 -0.124 0.000 0.978 40 Q CA 1.306 56.750 55.803 -0.599 0.000 0.833 40 Q CB -0.038 28.181 28.738 -0.865 0.000 0.895 40 Q HN 0.462 nan 8.270 nan 0.000 0.427 41 L N -0.458 120.772 121.223 0.012 0.000 2.042 41 L HA -0.241 4.099 4.340 0.000 0.000 0.210 41 L C 2.591 179.635 176.870 0.290 0.000 1.076 41 L CA 1.765 56.663 54.840 0.097 0.000 0.749 41 L CB -0.636 41.503 42.059 0.133 0.000 0.893 41 L HN 0.461 nan 8.230 nan 0.000 0.432 42 H N -1.724 117.549 119.070 0.339 0.000 2.387 42 H HA -0.211 4.345 4.556 0.000 0.000 0.299 42 H C 2.380 178.051 175.328 0.572 0.000 1.090 42 H CA 1.532 57.902 56.048 0.537 0.000 1.332 42 H CB 0.284 30.475 29.762 0.714 0.000 1.386 42 H HN 0.375 nan 8.280 nan 0.000 0.516 43 H N 0.086 119.367 119.070 0.351 0.000 2.329 43 H HA -0.069 4.487 4.556 0.000 0.000 0.306 43 H C 2.238 177.632 175.328 0.110 0.000 1.062 43 H CA 1.218 57.368 56.048 0.171 0.000 1.364 43 H CB 0.244 29.891 29.762 -0.192 0.000 1.409 43 H HN 0.400 nan 8.280 nan 0.000 0.519 44 Q N -0.102 119.733 119.800 0.057 0.000 2.172 44 Q HA -0.077 4.263 4.340 0.000 0.000 0.200 44 Q C 1.688 177.615 176.000 -0.123 0.000 0.964 44 Q CA 1.100 56.873 55.803 -0.050 0.000 0.855 44 Q CB 0.403 29.145 28.738 0.006 0.000 0.918 44 Q HN 0.254 nan 8.270 nan 0.000 0.444 45 K N -1.142 119.178 120.400 -0.133 0.000 2.267 45 K HA 0.064 4.384 4.320 0.000 0.000 0.213 45 K C 2.007 178.383 176.600 -0.373 0.000 1.060 45 K CA 0.551 56.673 56.287 -0.275 0.000 0.935 45 K CB -0.483 31.791 32.500 -0.377 0.000 1.096 45 K HN 0.275 nan 8.250 nan 0.000 0.468 46 H N 0.489 119.445 119.070 -0.190 0.000 2.299 46 H HA -0.092 4.464 4.556 0.000 0.000 0.302 46 H C 2.219 177.214 175.328 -0.555 0.000 1.078 46 H CA 1.698 57.501 56.048 -0.409 0.000 1.323 46 H CB -0.331 29.208 29.762 -0.371 0.000 1.381 46 H HN 0.432 nan 8.280 nan 0.000 0.498 47 H N 0.385 119.333 119.070 -0.202 0.000 2.353 47 H HA -0.161 4.395 4.556 0.000 0.000 0.300 47 H C 2.522 177.736 175.328 -0.190 0.000 1.090 47 H CA 1.210 57.167 56.048 -0.151 0.000 1.327 47 H CB 0.431 30.267 29.762 0.123 0.000 1.383 47 H HN 0.160 nan 8.280 nan 0.000 0.508 48 Q N 0.556 120.262 119.800 -0.157 0.000 2.112 48 Q HA -0.102 4.238 4.340 0.000 0.000 0.206 48 Q C 2.496 178.377 176.000 -0.198 0.000 0.987 48 Q CA 1.925 57.598 55.803 -0.217 0.000 0.858 48 Q CB -0.841 27.765 28.738 -0.219 0.000 0.905 48 Q HN 0.573 nan 8.270 nan 0.000 0.420 49 G N -1.139 107.491 108.800 -0.284 0.000 2.442 49 G HA2 -0.265 3.695 3.960 0.000 0.000 0.219 49 G HA3 -0.265 3.695 3.960 0.000 0.000 0.219 49 G C 0.850 175.638 174.900 -0.186 0.000 1.141 49 G CA 1.110 46.041 45.100 -0.282 0.000 0.763 49 G HN 0.437 nan 8.290 nan 0.000 0.554 50 Y N 0.533 120.875 120.300 0.071 0.000 2.200 50 Y HA -0.003 4.547 4.550 0.000 0.000 0.290 50 Y C 2.974 178.865 175.900 -0.016 0.000 1.137 50 Y CA 0.160 58.340 58.100 0.134 0.000 1.163 50 Y CB -1.052 37.419 38.460 0.019 0.000 0.988 50 Y HN 0.031 nan 8.280 nan 0.000 0.518 51 V N 0.853 120.789 119.914 0.036 0.000 2.255 51 V HA -0.343 3.777 4.120 0.000 0.000 0.247 51 V C 2.052 178.081 176.094 -0.108 0.000 1.051 51 V CA 2.215 64.418 62.300 -0.162 0.000 1.018 51 V CB -0.672 30.992 31.823 -0.264 0.000 0.641 51 V HN 0.433 nan 8.190 nan 0.000 0.445 52 N N 0.911 119.539 118.700 -0.120 0.000 2.069 52 N HA -0.129 4.611 4.740 0.000 0.000 0.191 52 N C 1.893 177.297 175.510 -0.177 0.000 1.031 52 N CA 1.748 54.723 53.050 -0.125 0.000 0.852 52 N CB -0.921 37.490 38.487 -0.126 0.000 1.018 52 N HN 0.525 nan 8.380 nan 0.000 0.423 53 G N 0.425 109.012 108.800 -0.355 0.000 2.418 53 G HA2 -0.145 3.815 3.960 0.000 0.000 0.217 53 G HA3 -0.145 3.815 3.960 0.000 0.000 0.217 53 G C 1.650 176.351 174.900 -0.333 0.000 1.158 53 G CA 1.168 45.802 45.100 -0.777 0.000 0.771 53 G HN 0.464 nan 8.290 nan 0.000 0.545 54 A N 1.268 124.030 122.820 -0.097 0.000 1.902 54 A HA -0.078 4.242 4.320 0.000 0.000 0.217 54 A C 2.274 179.906 177.584 0.081 0.000 1.181 54 A CA 1.816 53.880 52.037 0.045 0.000 0.623 54 A CB -0.415 18.555 19.000 -0.050 0.000 0.818 54 A HN 0.341 nan 8.150 nan 0.000 0.443 55 N N 0.478 119.216 118.700 0.063 0.000 2.244 55 N HA -0.077 4.663 4.740 0.000 0.000 0.183 55 N C 1.842 177.378 175.510 0.044 0.000 1.016 55 N CA 1.423 54.522 53.050 0.082 0.000 0.866 55 N CB -0.522 37.994 38.487 0.048 0.000 0.980 55 N HN 0.479 nan 8.380 nan 0.000 0.430 56 A N 1.010 123.831 122.820 0.001 0.000 1.898 56 A HA 0.064 4.384 4.320 0.000 0.000 0.216 56 A C 2.367 179.976 177.584 0.041 0.000 1.181 56 A CA 1.767 53.807 52.037 0.005 0.000 0.620 56 A CB -0.732 18.250 19.000 -0.030 0.000 0.819 56 A HN 0.298 nan 8.150 nan 0.000 0.442 57 A N -0.223 122.635 122.820 0.062 0.000 1.902 57 A HA -0.019 4.301 4.320 0.000 0.000 0.217 57 A C 2.154 179.796 177.584 0.097 0.000 1.181 57 A CA 1.444 53.537 52.037 0.093 0.000 0.623 57 A CB -0.591 18.489 19.000 0.135 0.000 0.818 57 A HN 0.468 nan 8.150 nan 0.000 0.443 58 L N -0.202 121.085 121.223 0.108 0.000 2.046 58 L HA -0.238 4.102 4.340 0.000 0.000 0.208 58 L C 2.670 179.594 176.870 0.091 0.000 1.077 58 L CA 1.842 56.751 54.840 0.114 0.000 0.747 58 L CB -0.717 41.426 42.059 0.140 0.000 0.896 58 L HN 0.678 nan 8.230 nan 0.000 0.432 59 E N 0.440 120.683 120.200 0.072 0.000 2.110 59 E HA -0.237 4.113 4.350 0.000 0.000 0.193 59 E C 1.971 178.613 176.600 0.070 0.000 0.988 59 E CA 1.107 57.542 56.400 0.059 0.000 0.804 59 E CB -0.244 29.480 29.700 0.040 0.000 0.745 59 E HN 0.369 nan 8.360 nan 0.000 0.458 60 K N 0.607 121.051 120.400 0.073 0.000 2.097 60 K HA -0.038 4.282 4.320 0.000 0.000 0.205 60 K C 2.166 178.839 176.600 0.122 0.000 1.050 60 K CA 1.240 57.576 56.287 0.081 0.000 0.938 60 K CB -0.154 32.383 32.500 0.062 0.000 0.718 60 K HN 0.135 nan 8.250 nan 0.000 0.442 61 L N 0.805 122.105 121.223 0.128 0.000 2.056 61 L HA -0.166 4.174 4.340 0.000 0.000 0.207 61 L C 2.582 179.571 176.870 0.198 0.000 1.078 61 L CA 1.205 56.157 54.840 0.187 0.000 0.749 61 L CB -0.295 41.858 42.059 0.155 0.000 0.901 61 L HN 0.265 nan 8.230 nan 0.000 0.433 62 E N 0.562 120.836 120.200 0.124 0.000 2.077 62 E HA -0.247 4.103 4.350 0.000 0.000 0.193 62 E C 2.147 178.790 176.600 0.071 0.000 0.989 62 E CA 1.219 57.667 56.400 0.081 0.000 0.800 62 E CB 0.152 29.886 29.700 0.057 0.000 0.746 62 E HN 0.356 nan 8.360 nan 0.000 0.452 63 K N -0.230 120.225 120.400 0.091 0.000 2.097 63 K HA -0.170 4.150 4.320 0.000 0.000 0.206 63 K C 2.010 178.680 176.600 0.116 0.000 1.049 63 K CA 1.388 57.725 56.287 0.084 0.000 0.933 63 K CB -0.303 32.249 32.500 0.087 0.000 0.717 63 K HN 0.161 nan 8.250 nan 0.000 0.442 64 F N 2.031 121.993 119.950 0.020 0.000 2.134 64 F HA -0.136 4.391 4.527 0.000 0.000 0.299 64 F C 1.933 177.744 175.800 0.018 0.000 1.097 64 F CA 1.408 59.419 58.000 0.020 0.000 1.264 64 F CB -0.056 38.958 39.000 0.023 0.000 1.001 64 F HN -0.163 nan 8.300 nan 0.000 0.479 65 R N 0.271 120.655 120.500 -0.194 0.000 2.148 65 R HA -0.079 4.261 4.340 0.000 0.000 0.227 65 R C 2.055 178.232 176.300 -0.205 0.000 1.103 65 R CA 1.099 57.031 56.100 -0.281 0.000 0.983 65 R CB -0.255 29.995 30.300 -0.083 0.000 0.874 65 R HN 0.210 nan 8.270 nan 0.000 0.451 66 K N -0.430 119.902 120.400 -0.113 0.000 2.365 66 K HA 0.004 4.324 4.320 0.000 0.000 0.199 66 K C 1.099 177.644 176.600 -0.091 0.000 1.045 66 K CA 1.009 57.250 56.287 -0.075 0.000 0.962 66 K CB 0.213 32.695 32.500 -0.029 0.000 0.759 66 K HN 0.432 nan 8.250 nan 0.000 0.469 67 G N 1.906 110.625 108.800 -0.135 0.000 2.147 67 G HA2 -0.294 3.666 3.960 0.000 0.000 0.244 67 G HA3 -0.294 3.666 3.960 0.000 0.000 0.244 67 G C 0.593 175.479 174.900 -0.024 0.000 1.005 67 G CA 0.664 45.702 45.100 -0.102 0.000 0.713 67 G HN 0.446 nan 8.290 nan 0.000 0.515 68 E N -0.583 119.617 120.200 -0.001 0.000 2.250 68 E HA 0.504 4.854 4.350 0.000 0.000 0.192 68 E C 1.249 177.878 176.600 0.048 0.000 0.986 68 E CA 0.930 57.342 56.400 0.021 0.000 0.849 68 E CB 0.147 29.859 29.700 0.020 0.000 0.797 68 E HN 0.997 nan 8.360 nan 0.000 0.482 69 A N 0.257 123.129 122.820 0.086 0.000 2.572 69 A HA 0.413 4.733 4.320 0.000 0.000 0.295 69 A C -0.915 176.775 177.584 0.177 0.000 1.072 69 A CA -0.909 51.191 52.037 0.106 0.000 0.691 69 A CB 1.441 20.495 19.000 0.090 0.000 1.291 69 A HN -0.063 nan 8.150 nan 0.000 0.404 70 Q N -0.154 119.724 119.800 0.130 0.000 2.526 70 Q HA 0.625 4.965 4.340 0.000 0.000 0.207 70 Q C -0.588 175.449 176.000 0.062 0.000 1.078 70 Q CA -0.023 55.855 55.803 0.125 0.000 1.041 70 Q CB 1.167 29.943 28.738 0.065 0.000 1.228 70 Q HN 0.751 nan 8.270 nan 0.000 0.603 71 I N 0.181 120.718 120.570 -0.054 0.000 2.752 71 I HA 0.032 4.202 4.170 0.000 0.000 0.290 71 I C -1.596 174.418 176.117 -0.172 0.000 1.507 71 I CA -0.464 60.745 61.300 -0.152 0.000 1.038 71 I CB 2.222 40.025 38.000 -0.328 0.000 1.390 71 I HN 0.451 nan 8.210 nan 0.000 0.435 72 D N 7.066 127.401 120.400 -0.108 0.000 2.422 72 D HA 0.099 4.739 4.640 0.000 0.000 0.227 72 D C 0.791 177.024 176.300 -0.113 0.000 1.190 72 D CA -0.041 53.904 54.000 -0.092 0.000 0.905 72 D CB 0.975 41.746 40.800 -0.048 0.000 1.034 72 D HN 0.532 nan 8.370 nan 0.000 0.507 73 I N 4.640 125.114 120.570 -0.160 0.000 2.226 73 I HA -0.162 4.008 4.170 0.000 0.000 0.245 73 I C 2.321 178.394 176.117 -0.073 0.000 1.100 73 I CA 1.271 62.474 61.300 -0.162 0.000 1.374 73 I CB -0.143 37.735 38.000 -0.204 0.000 1.057 73 I HN 0.401 nan 8.210 nan 0.000 0.413 74 R N 0.428 120.897 120.500 -0.052 0.000 2.083 74 R HA -0.191 4.149 4.340 0.000 0.000 0.237 74 R C 2.251 178.546 176.300 -0.008 0.000 1.137 74 R CA 1.687 57.774 56.100 -0.022 0.000 0.951 74 R CB -0.477 29.812 30.300 -0.018 0.000 0.851 74 R HN 0.454 nan 8.270 nan 0.000 0.434 75 A N 0.177 122.988 122.820 -0.014 0.000 1.877 75 A HA -0.108 4.212 4.320 0.000 0.000 0.216 75 A C 2.272 179.869 177.584 0.022 0.000 1.186 75 A CA 1.719 53.757 52.037 0.001 0.000 0.620 75 A CB -0.579 18.418 19.000 -0.005 0.000 0.822 75 A HN 0.241 nan 8.150 nan 0.000 0.443 76 V N 0.141 120.062 119.914 0.012 0.000 2.427 76 V HA -0.207 3.913 4.120 0.000 0.000 0.248 76 V C 2.517 178.647 176.094 0.061 0.000 1.051 76 V CA 1.728 64.051 62.300 0.038 0.000 1.048 76 V CB -0.727 31.105 31.823 0.015 0.000 0.666 76 V HN 0.540 nan 8.190 nan 0.000 0.456 77 L N -0.650 120.597 121.223 0.039 0.000 2.093 77 L HA -0.122 4.218 4.340 0.000 0.000 0.208 77 L C 2.776 179.690 176.870 0.073 0.000 1.085 77 L CA 1.423 56.296 54.840 0.055 0.000 0.755 77 L CB -0.581 41.499 42.059 0.036 0.000 0.904 77 L HN 0.231 nan 8.230 nan 0.000 0.435 78 R N 0.122 120.659 120.500 0.062 0.000 2.083 78 R HA -0.168 4.172 4.340 0.000 0.000 0.237 78 R C 1.941 178.314 176.300 0.121 0.000 1.137 78 R CA 1.690 57.835 56.100 0.075 0.000 0.951 78 R CB -0.347 29.977 30.300 0.040 0.000 0.851 78 R HN 0.341 nan 8.270 nan 0.000 0.434 79 D N 0.668 121.146 120.400 0.130 0.000 2.097 79 D HA -0.161 4.479 4.640 0.000 0.000 0.195 79 D C 1.834 178.321 176.300 0.312 0.000 0.989 79 D CA 0.864 54.999 54.000 0.225 0.000 0.827 79 D CB -0.323 40.614 40.800 0.228 0.000 0.966 79 D HN 0.035 nan 8.370 nan 0.000 0.456 80 L N 0.717 122.070 121.223 0.216 0.000 2.012 80 L HA -0.173 4.167 4.340 0.000 0.000 0.210 80 L C 2.308 179.270 176.870 0.154 0.000 1.073 80 L CA 1.792 56.743 54.840 0.185 0.000 0.748 80 L CB -1.006 41.129 42.059 0.126 0.000 0.891 80 L HN -0.057 nan 8.230 nan 0.000 0.431 81 S N -1.385 114.396 115.700 0.135 0.000 2.370 81 S HA -0.270 4.200 4.470 0.000 0.000 0.226 81 S C 2.044 176.721 174.600 0.127 0.000 1.033 81 S CA 1.620 59.884 58.200 0.107 0.000 1.011 81 S CB -0.718 62.546 63.200 0.107 0.000 0.852 81 S HN 0.544 nan 8.310 nan 0.000 0.457 82 F N 1.459 121.422 119.950 0.022 0.000 2.075 82 F HA -0.046 4.481 4.527 0.000 0.000 0.297 82 F C 2.115 177.897 175.800 -0.030 0.000 1.113 82 F CA 2.342 60.337 58.000 -0.008 0.000 1.218 82 F CB -0.803 38.133 39.000 -0.107 0.000 0.984 82 F HN 0.358 nan 8.300 nan 0.000 0.472 83 H N -0.827 118.334 119.070 0.152 0.000 2.363 83 H HA -0.098 4.458 4.556 0.000 0.000 0.301 83 H C 1.975 177.233 175.328 -0.117 0.000 1.074 83 H CA 1.507 57.577 56.048 0.036 0.000 1.354 83 H CB -0.344 29.552 29.762 0.223 0.000 1.397 83 H HN 0.315 nan 8.280 nan 0.000 0.516 84 L N 0.991 122.217 121.223 0.005 0.000 2.012 84 L HA -0.194 4.146 4.340 0.000 0.000 0.210 84 L C 1.463 178.210 176.870 -0.205 0.000 1.073 84 L CA 1.829 56.578 54.840 -0.151 0.000 0.748 84 L CB -0.571 41.394 42.059 -0.156 0.000 0.891 84 L HN 0.191 nan 8.230 nan 0.000 0.431 85 N N -0.657 117.912 118.700 -0.219 0.000 2.120 85 N HA -0.141 4.599 4.740 0.000 0.000 0.188 85 N C 1.801 177.010 175.510 -0.503 0.000 1.024 85 N CA 1.250 54.120 53.050 -0.300 0.000 0.852 85 N CB -0.537 37.859 38.487 -0.152 0.000 1.003 85 N HN 0.533 nan 8.380 nan 0.000 0.424 86 G N 0.036 108.361 108.800 -0.791 0.000 2.469 86 G HA2 -0.353 3.607 3.960 0.000 0.000 0.219 86 G HA3 -0.353 3.607 3.960 0.000 0.000 0.219 86 G C 1.378 175.954 174.900 -0.541 0.000 1.150 86 G CA 1.373 45.603 45.100 -1.450 0.000 0.763 86 G HN 0.399 nan 8.290 nan 0.000 0.561 87 H N 0.809 119.678 119.070 -0.335 0.000 2.326 87 H HA 0.087 4.643 4.556 0.000 0.000 0.301 87 H C 2.517 177.772 175.328 -0.122 0.000 1.081 87 H CA 1.492 57.497 56.048 -0.072 0.000 1.334 87 H CB -0.343 29.418 29.762 -0.002 0.000 1.385 87 H HN 0.341 nan 8.280 nan 0.000 0.504 88 I N -0.170 120.180 120.570 -0.366 0.000 2.179 88 I HA -0.263 3.907 4.170 0.000 0.000 0.242 88 I C 2.417 178.287 176.117 -0.411 0.000 1.088 88 I CA 1.141 62.200 61.300 -0.401 0.000 1.357 88 I CB -0.259 37.540 38.000 -0.336 0.000 1.051 88 I HN 0.227 nan 8.210 nan 0.000 0.409 89 L N -0.425 120.458 121.223 -0.567 0.000 2.056 89 L HA -0.235 4.105 4.340 0.000 0.000 0.207 89 L C 2.592 179.039 176.870 -0.705 0.000 1.078 89 L CA 1.488 55.817 54.840 -0.852 0.000 0.749 89 L CB -0.846 40.240 42.059 -1.622 0.000 0.901 89 L HN 0.285 nan 8.230 nan 0.000 0.433 90 H N -1.217 117.514 119.070 -0.566 0.000 2.421 90 H HA -0.103 4.453 4.556 0.000 0.000 0.298 90 H C 2.532 177.571 175.328 -0.481 0.000 1.087 90 H CA 1.465 57.153 56.048 -0.601 0.000 1.330 90 H CB 0.018 29.223 29.762 -0.928 0.000 1.388 90 H HN 0.174 nan 8.280 nan 0.000 0.526 91 S N -0.278 115.361 115.700 -0.101 0.000 2.399 91 S HA -0.085 4.385 4.470 0.000 0.000 0.231 91 S C 2.069 176.703 174.600 0.057 0.000 1.022 91 S CA 1.034 59.313 58.200 0.132 0.000 0.983 91 S CB -0.063 63.138 63.200 0.001 0.000 0.803 91 S HN 0.319 nan 8.310 nan 0.000 0.480 92 I N -0.024 120.509 120.570 -0.061 0.000 2.400 92 I HA -0.066 4.104 4.170 0.000 0.000 0.248 92 I C 2.038 178.190 176.117 0.058 0.000 1.109 92 I CA 0.686 61.980 61.300 -0.010 0.000 1.425 92 I CB -0.322 37.641 38.000 -0.063 0.000 1.094 92 I HN 0.184 nan 8.210 nan 0.000 0.425 93 F N 1.466 121.299 119.950 -0.195 0.000 2.087 93 F HA -0.270 4.257 4.527 -0.000 0.000 0.299 93 F C 2.035 177.851 175.800 0.027 0.000 1.100 93 F CA 1.571 59.485 58.000 -0.143 0.000 1.226 93 F CB -0.635 38.136 39.000 -0.382 0.000 0.983 93 F HN 0.046 nan 8.300 nan 0.000 0.479 94 W N 1.184 122.586 121.300 0.170 0.000 2.378 94 W HA -0.116 4.544 4.660 0.000 0.000 0.313 94 W C -0.212 176.358 176.519 0.085 0.000 1.197 94 W CA 0.821 58.213 57.345 0.078 0.000 1.304 94 W CB -2.269 27.243 29.460 0.087 0.000 1.148 94 W HN 0.005 nan 8.180 nan 0.000 0.494 95 P HA -0.121 nan 4.420 nan 0.000 0.226 95 P C 0.407 177.769 177.300 0.104 0.000 1.153 95 P CA 1.424 64.629 63.100 0.176 0.000 0.777 95 P CB -0.308 31.466 31.700 0.123 0.000 0.794 96 N N -0.966 117.776 118.700 0.070 0.000 2.519 96 N HA -0.004 4.736 4.740 0.000 0.000 0.186 96 N C 0.765 176.201 175.510 -0.123 0.000 1.062 96 N CA 0.433 53.475 53.050 -0.013 0.000 0.910 96 N CB -0.148 38.381 38.487 0.070 0.000 0.958 96 N HN 0.240 nan 8.380 nan 0.000 0.445 97 M N -0.155 119.417 119.600 -0.047 0.000 2.664 97 M HA 0.598 5.078 4.480 0.000 0.000 0.314 97 M C -0.993 175.274 176.300 -0.056 0.000 1.200 97 M CA -0.665 54.550 55.300 -0.141 0.000 0.916 97 M CB 2.534 35.049 32.600 -0.142 0.000 1.717 97 M HN -0.191 nan 8.290 nan 0.000 0.470 98 A N 1.556 124.246 122.820 -0.216 0.000 2.594 98 A HA 0.852 5.172 4.320 0.000 0.000 0.295 98 A C -2.946 174.480 177.584 -0.264 0.000 1.071 98 A CA -1.572 50.346 52.037 -0.199 0.000 0.685 98 A CB 1.211 20.170 19.000 -0.070 0.000 1.285 98 A HN 0.433 nan 8.150 nan 0.000 0.405 99 P HA 0.210 nan 4.420 nan 0.000 0.264 99 P C -2.486 174.777 177.300 -0.061 0.000 1.183 99 P CA -0.246 62.769 63.100 -0.142 0.000 0.763 99 P CB -0.386 31.264 31.700 -0.082 0.000 0.807 100 P HA -0.032 nan 4.420 nan 0.000 0.261 100 P C 1.063 178.377 177.300 0.025 0.000 1.165 100 P CA 1.699 64.823 63.100 0.039 0.000 0.759 100 P CB -0.017 31.780 31.700 0.162 0.000 0.772 101 G N 3.295 112.104 108.800 0.014 0.000 3.141 101 G HA2 -0.240 3.720 3.960 0.000 0.000 0.205 101 G HA3 -0.240 3.720 3.960 0.000 0.000 0.205 101 G C 1.236 176.140 174.900 0.007 0.000 1.924 101 G CA 0.263 45.371 45.100 0.014 0.000 1.573 101 G HN 0.545 nan 8.290 nan 0.000 0.591 102 K N 1.704 122.103 120.400 -0.002 0.000 2.148 102 K HA 0.198 4.518 4.320 0.000 0.000 0.204 102 K C 1.435 178.023 176.600 -0.020 0.000 1.050 102 K CA 1.323 57.608 56.287 -0.002 0.000 0.942 102 K CB -0.468 32.031 32.500 -0.001 0.000 0.724 102 K HN 0.618 nan 8.250 nan 0.000 0.446 103 G N -0.324 108.442 108.800 -0.057 0.000 2.437 103 G HA2 0.505 4.465 3.960 0.000 0.000 0.319 103 G HA3 0.505 4.465 3.960 0.000 0.000 0.319 103 G C -0.272 174.579 174.900 -0.081 0.000 1.158 103 G CA -0.065 44.962 45.100 -0.121 0.000 0.899 103 G HN 0.504 nan 8.290 nan 0.000 0.502 104 G N -0.951 107.788 108.800 -0.102 0.000 2.685 104 G HA2 0.527 4.487 3.960 0.000 0.000 0.387 104 G HA3 0.527 4.487 3.960 0.000 0.000 0.387 104 G C 0.726 175.723 174.900 0.161 0.000 1.324 104 G CA 0.434 45.533 45.100 -0.002 0.000 0.878 104 G HN 2.862 nan 8.290 nan 0.000 0.527 105 G N -0.988 107.890 108.800 0.131 0.000 2.698 105 G HA2 0.129 4.089 3.960 0.000 0.000 0.233 105 G HA3 0.129 4.089 3.960 0.000 0.000 0.233 105 G C -0.013 174.866 174.900 -0.035 0.000 1.352 105 G CA 0.784 45.919 45.100 0.058 0.000 0.879 105 G HN 1.348 nan 8.290 nan 0.000 0.567 106 K N 1.601 121.812 120.400 -0.314 0.000 2.098 106 K HA 0.556 4.876 4.320 0.000 0.000 0.258 106 K C -1.908 174.064 176.600 -1.047 0.000 0.973 106 K CA -1.248 54.521 56.287 -0.864 0.000 0.898 106 K CB 1.476 33.580 32.500 -0.659 0.000 1.057 106 K HN 0.482 nan 8.250 nan 0.000 0.447 107 P HA 0.113 nan 4.420 nan 0.000 0.274 107 P C -0.440 176.466 177.300 -0.656 0.000 1.237 107 P CA -0.313 61.986 63.100 -1.335 0.000 0.793 107 P CB 1.065 31.767 31.700 -1.664 0.000 0.977 108 G N -1.287 107.284 108.800 -0.382 0.000 3.251 108 G HA2 0.606 4.566 3.960 0.000 0.000 0.248 108 G HA3 0.606 4.566 3.960 0.000 0.000 0.248 108 G C 0.167 174.973 174.900 -0.157 0.000 1.320 108 G CA -0.254 44.707 45.100 -0.231 0.000 0.982 108 G HN 0.762 nan 8.290 nan 0.000 0.575 109 G N -0.177 108.562 108.800 -0.100 0.000 2.581 109 G HA2 -0.293 3.667 3.960 0.000 0.000 0.291 109 G HA3 -0.293 3.667 3.960 0.000 0.000 0.291 109 G C 1.192 176.058 174.900 -0.055 0.000 1.277 109 G CA 0.794 45.857 45.100 -0.062 0.000 0.959 109 G HN 0.691 nan 8.290 nan 0.000 0.554 110 K N -0.675 119.708 120.400 -0.028 0.000 2.148 110 K HA -0.014 4.306 4.320 0.000 0.000 0.204 110 K C 2.602 179.202 176.600 -0.001 0.000 1.050 110 K CA 1.441 57.723 56.287 -0.009 0.000 0.942 110 K CB -0.304 32.200 32.500 0.005 0.000 0.724 110 K HN 0.424 nan 8.250 nan 0.000 0.446 111 I N 1.499 122.062 120.570 -0.013 0.000 2.226 111 I HA -0.222 3.948 4.170 0.000 0.000 0.245 111 I C 2.080 178.137 176.117 -0.100 0.000 1.100 111 I CA 1.260 62.551 61.300 -0.014 0.000 1.374 111 I CB -0.401 37.620 38.000 0.036 0.000 1.057 111 I HN 0.089 nan 8.210 nan 0.000 0.413 112 A N -0.011 122.704 122.820 -0.175 0.000 1.877 112 A HA -0.224 4.096 4.320 0.000 0.000 0.216 112 A C 2.011 179.542 177.584 -0.089 0.000 1.186 112 A CA 2.132 54.045 52.037 -0.207 0.000 0.620 112 A CB -0.967 17.885 19.000 -0.246 0.000 0.822 112 A HN 0.487 nan 8.150 nan 0.000 0.443 113 D N 0.031 120.396 120.400 -0.058 0.000 2.097 113 D HA -0.120 4.520 4.640 0.000 0.000 0.195 113 D C 1.892 178.193 176.300 0.002 0.000 0.989 113 D CA 0.864 54.846 54.000 -0.030 0.000 0.827 113 D CB -0.311 40.472 40.800 -0.029 0.000 0.966 113 D HN 0.241 nan 8.370 nan 0.000 0.456 114 L N 0.653 121.910 121.223 0.057 0.000 2.141 114 L HA -0.046 4.294 4.340 0.000 0.000 0.209 114 L C 2.459 179.496 176.870 0.278 0.000 1.094 114 L CA 0.821 55.763 54.840 0.170 0.000 0.763 114 L CB -0.776 41.457 42.059 0.290 0.000 0.908 114 L HN 0.108 nan 8.230 nan 0.000 0.437 115 I N 0.106 120.794 120.570 0.196 0.000 2.179 115 I HA -0.324 3.846 4.170 0.000 0.000 0.242 115 I C 2.154 178.456 176.117 0.309 0.000 1.088 115 I CA 1.080 62.544 61.300 0.273 0.000 1.357 115 I CB -0.279 37.684 38.000 -0.062 0.000 1.051 115 I HN 0.324 nan 8.210 nan 0.000 0.409 116 N N 0.939 119.720 118.700 0.134 0.000 2.166 116 N HA -0.218 4.522 4.740 0.000 0.000 0.186 116 N C 1.718 177.243 175.510 0.026 0.000 1.019 116 N CA 1.157 54.260 53.050 0.089 0.000 0.856 116 N CB -0.341 38.160 38.487 0.024 0.000 0.993 116 N HN 0.367 nan 8.380 nan 0.000 0.426 117 K N -0.134 120.224 120.400 -0.070 0.000 2.002 117 K HA -0.077 4.243 4.320 0.000 0.000 0.209 117 K C 1.348 177.723 176.600 -0.376 0.000 1.048 117 K CA 1.253 57.362 56.287 -0.295 0.000 0.930 117 K CB -0.127 32.056 32.500 -0.528 0.000 0.714 117 K HN 0.039 nan 8.250 nan 0.000 0.438 118 F N -0.916 118.997 119.950 -0.061 0.000 2.473 118 F HA 0.114 4.641 4.527 0.000 0.000 0.294 118 F C 1.330 176.853 175.800 -0.462 0.000 1.103 118 F CA 0.499 58.315 58.000 -0.307 0.000 1.442 118 F CB 0.191 38.910 39.000 -0.467 0.000 1.097 118 F HN -0.038 nan 8.300 nan 0.000 0.547 119 F N -1.396 118.697 119.950 0.238 0.000 2.706 119 F HA 0.433 4.960 4.527 0.000 0.000 0.308 119 F C 1.892 177.768 175.800 0.126 0.000 1.095 119 F CA 0.432 58.557 58.000 0.210 0.000 1.244 119 F CB 0.345 39.528 39.000 0.305 0.000 1.063 119 F HN 0.034 nan 8.300 nan 0.000 0.582 120 G N 0.615 109.538 108.800 0.205 0.000 2.579 120 G HA2 -0.278 3.682 3.960 0.000 0.000 0.222 120 G HA3 -0.278 3.682 3.960 0.000 0.000 0.222 120 G C 0.352 175.322 174.900 0.118 0.000 1.201 120 G CA 0.257 45.428 45.100 0.119 0.000 0.710 120 G HN 0.740 nan 8.290 nan 0.000 0.516 121 S N -1.279 114.521 115.700 0.167 0.000 2.596 121 S HA 0.641 5.111 4.470 0.000 0.000 0.270 121 S C 0.269 174.980 174.600 0.185 0.000 1.155 121 S CA 0.368 58.649 58.200 0.136 0.000 0.827 121 S CB 1.306 64.555 63.200 0.081 0.000 1.130 121 S HN 1.299 nan 8.310 nan 0.000 0.467 122 F N 1.383 121.337 119.950 0.006 0.000 2.269 122 F HA 0.063 4.590 4.527 0.000 0.000 0.301 122 F C 2.205 178.004 175.800 -0.002 0.000 1.082 122 F CA 2.025 60.017 58.000 -0.013 0.000 1.360 122 F CB -0.249 38.669 39.000 -0.136 0.000 1.041 122 F HN 0.954 nan 8.300 nan 0.000 0.512 123 E N 0.223 120.335 120.200 -0.147 0.000 2.038 123 E HA -0.247 4.103 4.350 0.000 0.000 0.195 123 E C 2.193 178.650 176.600 -0.238 0.000 1.000 123 E CA 1.253 57.503 56.400 -0.249 0.000 0.803 123 E CB -0.088 29.552 29.700 -0.100 0.000 0.750 123 E HN 0.160 nan 8.360 nan 0.000 0.448 124 K N 0.196 120.552 120.400 -0.074 0.000 2.057 124 K HA -0.140 4.180 4.320 0.000 0.000 0.206 124 K C 2.045 178.626 176.600 -0.032 0.000 1.050 124 K CA 0.975 57.258 56.287 -0.007 0.000 0.935 124 K CB -0.636 31.933 32.500 0.115 0.000 0.715 124 K HN 0.206 nan 8.250 nan 0.000 0.439 125 F N 2.373 122.216 119.950 -0.180 0.000 2.069 125 F HA -0.252 4.275 4.527 0.000 0.000 0.298 125 F C 2.361 177.964 175.800 -0.329 0.000 1.113 125 F CA 2.026 59.790 58.000 -0.393 0.000 1.214 125 F CB -0.270 38.466 39.000 -0.440 0.000 0.978 125 F HN -0.058 nan 8.300 nan 0.000 0.474 126 K N 0.438 120.375 120.400 -0.772 0.000 2.097 126 K HA -0.267 4.053 4.320 0.000 0.000 0.206 126 K C 2.269 178.548 176.600 -0.535 0.000 1.049 126 K CA 1.769 57.439 56.287 -1.028 0.000 0.933 126 K CB -0.472 31.129 32.500 -1.498 0.000 0.717 126 K HN 0.586 nan 8.250 nan 0.000 0.442 127 E N 0.743 120.714 120.200 -0.381 0.000 2.038 127 E HA -0.278 4.073 4.350 0.000 0.000 0.195 127 E C 1.983 178.508 176.600 -0.126 0.000 1.000 127 E CA 1.622 57.904 56.400 -0.195 0.000 0.803 127 E CB -0.064 29.553 29.700 -0.139 0.000 0.750 127 E HN 0.438 nan 8.360 nan 0.000 0.448 128 E N -0.633 119.483 120.200 -0.140 0.000 2.047 128 E HA -0.193 4.157 4.350 0.000 0.000 0.191 128 E C 1.977 178.522 176.600 -0.091 0.000 0.987 128 E CA 1.013 57.367 56.400 -0.075 0.000 0.799 128 E CB -0.252 29.454 29.700 0.012 0.000 0.752 128 E HN 0.314 nan 8.360 nan 0.000 0.449 129 F N 1.091 120.829 119.950 -0.353 0.000 2.102 129 F HA -0.196 4.331 4.527 0.000 0.000 0.298 129 F C 2.457 178.232 175.800 -0.041 0.000 1.105 129 F CA 1.742 59.603 58.000 -0.233 0.000 1.239 129 F CB -0.261 38.511 39.000 -0.380 0.000 0.991 129 F HN -0.020 nan 8.300 nan 0.000 0.474 130 S N -0.073 115.799 115.700 0.288 0.000 2.368 130 S HA -0.219 4.251 4.470 0.000 0.000 0.225 130 S C 1.901 176.500 174.600 -0.002 0.000 1.030 130 S CA 1.192 59.524 58.200 0.221 0.000 0.999 130 S CB -0.372 62.990 63.200 0.270 0.000 0.844 130 S HN 0.423 nan 8.310 nan 0.000 0.459 131 Q N 1.094 120.872 119.800 -0.037 0.000 2.050 131 Q HA 0.026 4.366 4.340 0.000 0.000 0.202 131 Q C 2.571 178.506 176.000 -0.109 0.000 0.980 131 Q CA 1.492 57.256 55.803 -0.066 0.000 0.840 131 Q CB -0.852 27.855 28.738 -0.051 0.000 0.898 131 Q HN 0.565 nan 8.270 nan 0.000 0.424 132 A N 1.127 123.857 122.820 -0.151 0.000 1.908 132 A HA -0.163 4.157 4.320 0.000 0.000 0.218 132 A C 2.328 179.763 177.584 -0.247 0.000 1.181 132 A CA 2.238 54.154 52.037 -0.202 0.000 0.627 132 A CB -0.750 18.090 19.000 -0.266 0.000 0.818 132 A HN 0.382 nan 8.150 nan 0.000 0.445 133 A N -0.283 122.349 122.820 -0.314 0.000 1.873 133 A HA -0.146 4.174 4.320 0.000 0.000 0.215 133 A C 2.096 179.553 177.584 -0.213 0.000 1.186 133 A CA 1.779 53.631 52.037 -0.308 0.000 0.616 133 A CB -0.450 18.332 19.000 -0.363 0.000 0.823 133 A HN 0.542 nan 8.150 nan 0.000 0.442 134 K N -0.136 120.164 120.400 -0.167 0.000 2.209 134 K HA -0.049 4.271 4.320 0.000 0.000 0.204 134 K C 0.637 177.166 176.600 -0.118 0.000 1.048 134 K CA 1.202 57.407 56.287 -0.136 0.000 0.940 134 K CB -0.097 32.343 32.500 -0.099 0.000 0.729 134 K HN 0.400 nan 8.250 nan 0.000 0.451 135 N N 0.790 119.420 118.700 -0.117 0.000 2.251 135 N HA 0.040 4.780 4.740 0.000 0.000 0.217 135 N C -0.659 174.786 175.510 -0.109 0.000 1.124 135 N CA 0.056 53.047 53.050 -0.099 0.000 0.843 135 N CB 0.810 39.247 38.487 -0.082 0.000 1.024 135 N HN -0.116 nan 8.380 nan 0.000 0.501 136 V N 1.758 121.592 119.914 -0.133 0.000 2.540 136 V HA -0.051 4.069 4.120 0.000 0.000 0.297 136 V C 0.856 176.870 176.094 -0.133 0.000 1.024 136 V CA 0.060 62.276 62.300 -0.140 0.000 1.105 136 V CB 0.672 32.395 31.823 -0.166 0.000 0.938 136 V HN 0.207 nan 8.190 nan 0.000 0.482 137 E N 4.352 124.477 120.200 -0.126 0.000 2.152 137 E HA 0.483 4.833 4.350 0.000 0.000 0.285 137 E C 0.794 177.297 176.600 -0.160 0.000 1.043 137 E CA 0.656 56.983 56.400 -0.121 0.000 0.839 137 E CB 0.490 30.130 29.700 -0.100 0.000 1.069 137 E HN 0.958 nan 8.360 nan 0.000 0.399 138 G N 2.489 111.187 108.800 -0.169 0.000 2.509 138 G HA2 -0.283 3.677 3.960 0.000 0.000 0.259 138 G HA3 -0.283 3.677 3.960 0.000 0.000 0.259 138 G C -0.119 174.578 174.900 -0.339 0.000 1.169 138 G CA -0.178 44.780 45.100 -0.237 0.000 0.953 138 G HN 1.105 nan 8.290 nan 0.000 0.563 139 V N -1.159 118.427 119.914 -0.548 0.000 2.713 139 V HA 1.016 5.136 4.120 0.000 0.000 0.307 139 V C 0.938 176.565 176.094 -0.779 0.000 1.052 139 V CA 0.821 62.590 62.300 -0.885 0.000 0.967 139 V CB 0.891 31.692 31.823 -1.702 0.000 1.019 139 V HN 2.834 nan 8.190 nan 0.000 0.459 140 G N 1.461 109.864 108.800 -0.661 0.000 2.399 140 G HA2 0.408 4.368 3.960 0.000 0.000 0.256 140 G HA3 0.408 4.368 3.960 0.000 0.000 0.256 140 G C -2.396 172.395 174.900 -0.182 0.000 1.236 140 G CA -0.495 44.501 45.100 -0.173 0.000 0.914 140 G HN 0.892 nan 8.290 nan 0.000 0.482 141 W N -0.130 121.100 121.300 -0.115 0.000 3.107 141 W HA 0.765 5.425 4.660 0.000 0.000 0.331 141 W C 0.039 176.408 176.519 -0.251 0.000 1.204 141 W CA -0.251 56.993 57.345 -0.168 0.000 1.184 141 W CB 2.242 31.620 29.460 -0.136 0.000 1.421 141 W HN 0.925 nan 8.180 nan 0.000 0.544 142 A N 3.279 126.019 122.820 -0.132 0.000 2.305 142 A HA 0.912 5.232 4.320 0.000 0.000 0.322 142 A C -0.779 176.692 177.584 -0.188 0.000 1.187 142 A CA -0.693 51.121 52.037 -0.371 0.000 0.825 142 A CB 0.336 18.790 19.000 -0.911 0.000 1.164 142 A HN 0.711 nan 8.150 nan 0.000 0.498 143 I N 0.024 120.555 120.570 -0.064 0.000 2.730 143 I HA 0.734 4.904 4.170 0.000 0.000 0.298 143 I C -1.219 175.121 176.117 0.372 0.000 1.089 143 I CA -1.167 60.266 61.300 0.221 0.000 1.041 143 I CB 1.942 40.026 38.000 0.141 0.000 1.235 143 I HN 0.483 nan 8.210 nan 0.000 0.423 144 L N 6.983 128.549 121.223 0.571 0.000 2.272 144 L HA 0.717 5.057 4.340 0.000 0.000 0.289 144 L C -0.365 176.703 176.870 0.330 0.000 1.032 144 L CA -0.279 54.870 54.840 0.514 0.000 0.810 144 L CB 1.435 43.855 42.059 0.601 0.000 1.205 144 L HN 0.635 nan 8.230 nan 0.000 0.422 145 V N 2.825 122.898 119.914 0.264 0.000 2.919 145 V HA 0.534 4.654 4.120 0.000 0.000 0.316 145 V C -1.093 175.116 176.094 0.192 0.000 1.077 145 V CA -0.908 61.511 62.300 0.197 0.000 0.977 145 V CB 1.522 33.425 31.823 0.133 0.000 1.039 145 V HN 0.722 nan 8.190 nan 0.000 0.441 146 Y N 1.866 122.205 120.300 0.064 0.000 2.367 146 Y HA 0.508 5.058 4.550 0.000 0.000 0.342 146 Y C 0.390 176.293 175.900 0.005 0.000 0.979 146 Y CA -0.248 57.867 58.100 0.024 0.000 1.161 146 Y CB 1.087 39.569 38.460 0.037 0.000 1.155 146 Y HN 0.891 nan 8.280 nan 0.000 0.503 147 E N 9.262 129.192 120.200 -0.451 0.000 2.044 147 E HA 0.172 4.522 4.350 0.000 0.000 0.282 147 E C -2.095 174.244 176.600 -0.435 0.000 1.031 147 E CA -2.320 53.891 56.400 -0.315 0.000 0.824 147 E CB 1.336 30.884 29.700 -0.255 0.000 1.076 147 E HN 0.495 nan 8.360 nan 0.000 0.395 148 P HA -0.119 nan 4.420 nan 0.000 0.222 148 P C 1.473 178.765 177.300 -0.012 0.000 1.153 148 P CA 0.262 63.370 63.100 0.013 0.000 0.798 148 P CB 0.429 32.217 31.700 0.147 0.000 0.796 149 L N 0.523 121.722 121.223 -0.040 0.000 2.017 149 L HA -0.063 4.277 4.340 0.000 0.000 0.208 149 L C 1.816 178.668 176.870 -0.031 0.000 1.073 149 L CA 2.094 56.921 54.840 -0.022 0.000 0.745 149 L CB -0.982 41.064 42.059 -0.021 0.000 0.894 149 L HN -0.177 nan 8.230 nan 0.000 0.432 150 E N -0.238 119.918 120.200 -0.074 0.000 2.526 150 E HA 0.093 4.443 4.350 0.000 0.000 0.208 150 E C -0.426 176.122 176.600 -0.088 0.000 0.997 150 E CA 0.057 56.421 56.400 -0.060 0.000 0.961 150 E CB 0.322 29.990 29.700 -0.053 0.000 1.030 150 E HN 0.481 nan 8.360 nan 0.000 0.483 151 E N 1.362 121.445 120.200 -0.196 0.000 2.260 151 E HA -0.212 4.138 4.350 0.000 0.000 0.204 151 E C -0.202 176.198 176.600 -0.333 0.000 1.319 151 E CA 0.406 56.648 56.400 -0.262 0.000 0.679 151 E CB -1.392 28.367 29.700 0.099 0.000 1.158 151 E HN 0.379 nan 8.360 nan 0.000 0.376 152 Q N -0.325 119.050 119.800 -0.708 0.000 2.462 152 Q HA 0.660 5.000 4.340 0.000 0.000 0.285 152 Q C -0.747 174.702 176.000 -0.918 0.000 1.035 152 Q CA -1.121 54.110 55.803 -0.953 0.000 0.799 152 Q CB 1.431 29.687 28.738 -0.804 0.000 1.452 152 Q HN 0.172 nan 8.270 nan 0.000 0.404 153 L N 2.064 122.621 121.223 -1.111 0.000 2.397 153 L HA 0.470 4.810 4.340 0.000 0.000 0.271 153 L C -0.485 176.249 176.870 -0.226 0.000 1.148 153 L CA -0.308 54.321 54.840 -0.352 0.000 0.825 153 L CB 0.365 42.462 42.059 0.063 0.000 1.117 153 L HN 0.521 nan 8.230 nan 0.000 0.456 154 L N 3.957 125.217 121.223 0.062 0.000 2.434 154 L HA 0.544 4.884 4.340 0.000 0.000 0.260 154 L C -0.677 176.379 176.870 0.310 0.000 0.983 154 L CA -0.547 54.383 54.840 0.151 0.000 0.820 154 L CB 2.725 44.797 42.059 0.022 0.000 1.361 154 L HN 0.445 nan 8.230 nan 0.000 0.410 155 I N 2.946 123.728 120.570 0.353 0.000 2.385 155 I HA 0.460 4.630 4.170 0.000 0.000 0.294 155 I C -0.617 175.566 176.117 0.110 0.000 0.988 155 I CA -0.341 61.117 61.300 0.264 0.000 1.265 155 I CB 1.412 39.559 38.000 0.245 0.000 1.388 155 I HN 0.310 nan 8.210 nan 0.000 0.480 156 L N 5.690 126.941 121.223 0.047 0.000 2.370 156 L HA 0.467 4.807 4.340 0.000 0.000 0.266 156 L C -0.583 176.238 176.870 -0.082 0.000 1.002 156 L CA -0.780 54.051 54.840 -0.015 0.000 0.818 156 L CB 2.068 44.124 42.059 -0.005 0.000 1.325 156 L HN 0.522 nan 8.230 nan 0.000 0.418 157 Q N 2.606 122.349 119.800 -0.096 0.000 2.256 157 Q HA 0.506 4.846 4.340 0.000 0.000 0.254 157 Q C -1.025 174.904 176.000 -0.119 0.000 0.916 157 Q CA -0.626 55.108 55.803 -0.115 0.000 0.932 157 Q CB 2.274 30.945 28.738 -0.112 0.000 1.207 157 Q HN 0.296 nan 8.270 nan 0.000 0.426 158 I N 2.381 122.891 120.570 -0.099 0.000 2.404 158 I HA 0.294 4.464 4.170 0.000 0.000 0.293 158 I C 0.128 176.227 176.117 -0.030 0.000 0.992 158 I CA -0.451 60.769 61.300 -0.133 0.000 1.149 158 I CB 1.559 39.444 38.000 -0.191 0.000 1.315 158 I HN 0.592 nan 8.210 nan 0.000 0.446 159 E N 5.482 125.646 120.200 -0.060 0.000 2.214 159 E HA 0.394 4.744 4.350 0.000 0.000 0.274 159 E C -0.053 176.554 176.600 0.011 0.000 0.977 159 E CA -0.633 55.730 56.400 -0.062 0.000 0.827 159 E CB 1.755 31.400 29.700 -0.093 0.000 1.130 159 E HN 0.387 nan 8.360 nan 0.000 0.394 160 K N 0.436 120.806 120.400 -0.052 0.000 1.779 160 K HA -0.349 3.971 4.320 0.000 0.000 0.128 160 K C 0.836 177.642 176.600 0.344 0.000 1.288 160 K CA 2.003 58.370 56.287 0.134 0.000 0.398 160 K CB -0.726 31.949 32.500 0.291 0.000 0.609 160 K HN 0.721 nan 8.250 nan 0.000 0.874 161 H N 0.422 119.736 119.070 0.407 0.000 2.827 161 H HA 0.125 4.681 4.556 0.000 0.000 0.269 161 H C 1.021 176.387 175.328 0.063 0.000 1.031 161 H CA 0.440 56.566 56.048 0.131 0.000 1.202 161 H CB 0.230 29.814 29.762 -0.296 0.000 1.511 161 H HN 0.471 nan 8.280 nan 0.000 0.517 162 N N 0.590 119.404 118.700 0.189 0.000 2.118 162 N HA 0.052 4.792 4.740 0.000 0.000 0.226 162 N C -0.621 174.962 175.510 0.123 0.000 1.305 162 N CA -0.016 53.156 53.050 0.203 0.000 0.890 162 N CB 0.499 39.098 38.487 0.187 0.000 1.118 162 N HN 0.136 nan 8.380 nan 0.000 0.511 163 L N 1.231 122.462 121.223 0.014 0.000 2.287 163 L HA 0.501 4.841 4.340 0.000 0.000 0.287 163 L C 0.533 177.324 176.870 -0.131 0.000 1.022 163 L CA -0.420 54.403 54.840 -0.028 0.000 0.814 163 L CB 1.090 43.141 42.059 -0.013 0.000 1.217 163 L HN -0.052 nan 8.230 nan 0.000 0.420 164 M N 0.293 119.837 119.600 -0.094 0.000 3.065 164 M HA -0.146 4.334 4.480 0.000 0.000 0.227 164 M C -0.088 176.138 176.300 -0.123 0.000 0.543 164 M CA 0.305 55.545 55.300 -0.100 0.000 0.865 164 M CB -1.556 30.980 32.600 -0.106 0.000 3.075 164 M HN 0.672 nan 8.290 nan 0.000 0.318 165 H N 0.719 119.777 119.070 -0.021 0.000 2.948 165 H HA 0.417 4.973 4.556 0.000 0.000 0.351 165 H C 0.544 175.860 175.328 -0.019 0.000 1.079 165 H CA 1.160 57.190 56.048 -0.030 0.000 1.407 165 H CB 0.634 30.369 29.762 -0.045 0.000 1.373 165 H HN 0.441 nan 8.280 nan 0.000 0.605 166 A N 2.271 125.166 122.820 0.125 0.000 2.269 166 A HA 0.483 4.803 4.320 0.000 0.000 0.302 166 A C 0.464 178.079 177.584 0.052 0.000 1.266 166 A CA -0.253 51.821 52.037 0.063 0.000 0.894 166 A CB -0.040 18.982 19.000 0.036 0.000 1.147 166 A HN 0.821 nan 8.150 nan 0.000 0.537 167 A N 3.474 126.316 122.820 0.037 0.000 2.561 167 A HA 0.378 4.698 4.320 0.000 0.000 0.251 167 A C 0.797 178.390 177.584 0.016 0.000 1.062 167 A CA 0.940 52.990 52.037 0.022 0.000 0.761 167 A CB -0.316 18.695 19.000 0.019 0.000 0.986 167 A HN 1.079 nan 8.150 nan 0.000 0.510 168 D N -0.958 119.447 120.400 0.009 0.000 2.439 168 D HA -0.183 4.457 4.640 0.000 0.000 0.172 168 D C 0.571 176.888 176.300 0.028 0.000 1.026 168 D CA 1.973 55.983 54.000 0.016 0.000 1.043 168 D CB -1.874 38.939 40.800 0.022 0.000 1.098 168 D HN 1.308 nan 8.370 nan 0.000 0.467 169 A N 0.573 123.410 122.820 0.029 0.000 2.483 169 A HA 0.352 4.672 4.320 0.000 0.000 0.238 169 A C 0.509 178.128 177.584 0.058 0.000 1.070 169 A CA 0.387 52.455 52.037 0.051 0.000 0.770 169 A CB 0.430 19.457 19.000 0.045 0.000 1.008 169 A HN 0.026 nan 8.150 nan 0.000 0.497 170 Q N 1.025 120.890 119.800 0.107 0.000 2.290 170 Q HA 0.384 4.724 4.340 0.000 0.000 0.259 170 Q C -0.664 175.398 176.000 0.103 0.000 0.941 170 Q CA -0.465 55.392 55.803 0.091 0.000 0.912 170 Q CB 1.542 30.345 28.738 0.108 0.000 1.244 170 Q HN 0.449 nan 8.270 nan 0.000 0.441 171 V N 5.184 125.132 119.914 0.057 0.000 2.470 171 V HA 0.064 4.184 4.120 0.000 0.000 0.276 171 V C 1.419 177.569 176.094 0.093 0.000 1.040 171 V CA 0.281 62.624 62.300 0.073 0.000 1.008 171 V CB 0.258 32.083 31.823 0.003 0.000 0.990 171 V HN 0.714 nan 8.190 nan 0.000 0.477 172 L N 4.732 126.044 121.223 0.149 0.000 2.388 172 L HA 0.371 4.711 4.340 0.000 0.000 0.209 172 L C 0.167 177.129 176.870 0.152 0.000 1.061 172 L CA 0.600 55.529 54.840 0.149 0.000 0.834 172 L CB 0.210 42.382 42.059 0.189 0.000 1.029 172 L HN 0.463 nan 8.230 nan 0.000 0.473 173 L N 0.135 121.485 121.223 0.212 0.000 2.493 173 L HA 0.787 5.127 4.340 0.000 0.000 0.265 173 L C -1.352 175.731 176.870 0.354 0.000 0.954 173 L CA -0.474 54.508 54.840 0.237 0.000 0.844 173 L CB 1.805 43.983 42.059 0.197 0.000 1.302 173 L HN -0.062 nan 8.230 nan 0.000 0.405 174 A N 4.431 127.477 122.820 0.376 0.000 2.374 174 A HA 0.800 5.120 4.320 0.000 0.000 0.305 174 A C -2.051 175.823 177.584 0.483 0.000 1.053 174 A CA -0.460 51.818 52.037 0.402 0.000 0.726 174 A CB 1.546 20.668 19.000 0.202 0.000 1.229 174 A HN 0.814 nan 8.150 nan 0.000 0.431 175 L N 2.013 123.386 121.223 0.251 0.000 2.343 175 L HA 0.546 4.886 4.340 0.000 0.000 0.278 175 L C -0.892 175.771 176.870 -0.346 0.000 0.996 175 L CA -0.311 54.365 54.840 -0.273 0.000 0.831 175 L CB 1.551 43.072 42.059 -0.896 0.000 1.232 175 L HN 0.665 nan 8.230 nan 0.000 0.413 176 D N 3.504 123.383 120.400 -0.869 0.000 2.339 176 D HA 0.195 4.835 4.640 0.000 0.000 0.256 176 D C 0.587 176.517 176.300 -0.618 0.000 1.214 176 D CA 0.128 53.238 54.000 -1.483 0.000 0.877 176 D CB 1.244 40.817 40.800 -2.045 0.000 1.111 176 D HN 0.428 nan 8.370 nan 0.000 0.478 177 V N 1.686 121.304 119.914 -0.494 0.000 3.085 177 V HA 0.379 4.499 4.120 0.000 0.000 0.345 177 V C 0.173 176.188 176.094 -0.131 0.000 1.397 177 V CA -1.039 61.179 62.300 -0.135 0.000 1.165 177 V CB -1.132 30.613 31.823 -0.130 0.000 1.153 177 V HN 0.270 nan 8.190 nan 0.000 0.495 178 W N 1.674 122.610 121.300 -0.607 0.000 2.231 178 W HA 0.259 4.919 4.660 -0.000 0.000 0.341 178 W C 1.627 177.694 176.519 -0.752 0.000 1.298 178 W CA 0.402 57.340 57.345 -0.678 0.000 1.266 178 W CB 0.344 29.192 29.460 -1.021 0.000 1.172 178 W HN 0.307 nan 8.180 nan 0.000 0.568 179 E N 0.687 120.588 120.200 -0.497 0.000 2.118 179 E HA -0.294 4.056 4.350 0.000 0.000 0.195 179 E C 1.968 178.126 176.600 -0.737 0.000 0.992 179 E CA 1.714 57.653 56.400 -0.769 0.000 0.804 179 E CB -0.342 29.103 29.700 -0.425 0.000 0.741 179 E HN 0.655 nan 8.360 nan 0.000 0.458 180 H N -0.550 118.291 119.070 -0.381 0.000 2.543 180 H HA 0.130 4.686 4.556 0.000 0.000 0.286 180 H C 1.706 176.730 175.328 -0.508 0.000 1.037 180 H CA 0.789 56.591 56.048 -0.410 0.000 1.250 180 H CB -0.008 29.398 29.762 -0.594 0.000 1.373 180 H HN 0.112 nan 8.280 nan 0.000 0.580 181 A N 0.853 123.303 122.820 -0.617 0.000 2.119 181 A HA -0.037 4.283 4.320 0.000 0.000 0.216 181 A C 1.425 178.802 177.584 -0.345 0.000 1.152 181 A CA 0.891 52.651 52.037 -0.461 0.000 0.708 181 A CB -0.489 18.277 19.000 -0.390 0.000 0.805 181 A HN 0.747 nan 8.150 nan 0.000 0.460 182 Y N -7.461 112.595 120.300 -0.406 0.000 2.532 182 Y HA 0.321 4.871 4.550 0.000 0.000 0.282 182 Y C 1.527 177.430 175.900 0.005 0.000 1.013 182 Y CA -0.489 57.402 58.100 -0.348 0.000 1.159 182 Y CB -0.276 37.614 38.460 -0.951 0.000 1.393 182 Y HN 0.001 nan 8.280 nan 0.000 0.580 183 Y N 1.743 121.833 120.300 -0.350 0.000 2.224 183 Y HA -0.135 4.415 4.550 -0.000 0.000 0.289 183 Y C 2.067 177.975 175.900 0.014 0.000 1.146 183 Y CA 2.154 60.166 58.100 -0.146 0.000 1.182 183 Y CB -0.104 38.199 38.460 -0.262 0.000 0.983 183 Y HN 0.204 nan 8.280 nan 0.000 0.524 184 L N -0.329 120.988 121.223 0.157 0.000 2.127 184 L HA -0.279 4.061 4.340 0.000 0.000 0.211 184 L C 2.490 179.389 176.870 0.047 0.000 1.089 184 L CA 1.857 56.767 54.840 0.116 0.000 0.757 184 L CB -0.390 41.731 42.059 0.103 0.000 0.899 184 L HN 0.343 nan 8.230 nan 0.000 0.434 185 Q N -1.319 118.509 119.800 0.047 0.000 2.287 185 Q HA -0.086 4.254 4.340 0.000 0.000 0.201 185 Q C 1.618 177.492 176.000 -0.209 0.000 0.946 185 Q CA 0.835 56.581 55.803 -0.094 0.000 0.868 185 Q CB 0.229 28.897 28.738 -0.118 0.000 0.967 185 Q HN 0.455 nan 8.270 nan 0.000 0.516 186 Y N 0.728 121.045 120.300 0.030 0.000 2.449 186 Y HA 0.129 4.679 4.550 0.000 0.000 0.254 186 Y C 0.478 176.299 175.900 -0.131 0.000 1.140 186 Y CA -0.343 57.767 58.100 0.015 0.000 1.272 186 Y CB 0.658 39.182 38.460 0.108 0.000 1.114 186 Y HN -0.041 nan 8.280 nan 0.000 0.525 187 K N 0.154 120.408 120.400 -0.244 0.000 1.867 187 K HA -0.346 3.974 4.320 0.000 0.000 0.140 187 K C 0.888 176.977 176.600 -0.852 0.000 1.408 187 K CA 1.609 57.346 56.287 -0.918 0.000 0.461 187 K CB -1.667 30.561 32.500 -0.454 0.000 0.594 187 K HN 0.479 nan 8.250 nan 0.000 0.888 188 N N 2.301 120.731 118.700 -0.450 0.000 2.520 188 N HA -0.130 4.610 4.740 0.000 0.000 0.185 188 N C 0.235 175.773 175.510 0.047 0.000 1.068 188 N CA 1.041 54.084 53.050 -0.011 0.000 0.911 188 N CB -0.235 38.300 38.487 0.080 0.000 0.961 188 N HN 0.401 nan 8.380 nan 0.000 0.446 189 D N 1.681 122.087 120.400 0.010 0.000 2.608 189 D HA 0.052 4.692 4.640 0.000 0.000 0.224 189 D C 1.250 177.473 176.300 -0.128 0.000 1.123 189 D CA -0.265 53.736 54.000 0.002 0.000 1.030 189 D CB -0.021 40.822 40.800 0.072 0.000 1.093 189 D HN 0.198 nan 8.370 nan 0.000 0.497 190 R N 1.236 121.550 120.500 -0.310 0.000 2.105 190 R HA -0.129 4.211 4.340 0.000 0.000 0.239 190 R C 1.901 177.982 176.300 -0.365 0.000 1.135 190 R CA 1.596 57.278 56.100 -0.697 0.000 0.967 190 R CB -0.234 29.708 30.300 -0.598 0.000 0.861 190 R HN 0.401 nan 8.270 nan 0.000 0.442 191 G N -0.411 108.273 108.800 -0.194 0.000 2.440 191 G HA2 -0.254 3.706 3.960 0.000 0.000 0.218 191 G HA3 -0.254 3.706 3.960 0.000 0.000 0.218 191 G C 1.414 176.261 174.900 -0.089 0.000 1.154 191 G CA 0.971 46.002 45.100 -0.115 0.000 0.767 191 G HN 0.359 nan 8.290 nan 0.000 0.552 192 S N -0.334 115.332 115.700 -0.055 0.000 2.402 192 S HA -0.092 4.378 4.470 0.000 0.000 0.229 192 S C 1.918 176.411 174.600 -0.179 0.000 1.021 192 S CA 1.065 59.277 58.200 0.020 0.000 0.974 192 S CB -0.386 62.939 63.200 0.209 0.000 0.800 192 S HN 0.556 nan 8.310 nan 0.000 0.484 193 Y N 2.805 122.651 120.300 -0.757 0.000 2.097 193 Y HA -0.175 4.375 4.550 0.000 0.000 0.282 193 Y C 2.139 177.806 175.900 -0.390 0.000 1.152 193 Y CA 1.142 58.583 58.100 -1.098 0.000 1.136 193 Y CB -0.870 36.927 38.460 -1.106 0.000 0.975 193 Y HN 0.020 nan 8.280 nan 0.000 0.498 194 V N 1.044 120.632 119.914 -0.544 0.000 2.287 194 V HA -0.325 3.795 4.120 0.000 0.000 0.248 194 V C 2.112 178.171 176.094 -0.060 0.000 1.053 194 V CA 2.331 64.373 62.300 -0.430 0.000 1.027 194 V CB -0.747 30.937 31.823 -0.231 0.000 0.646 194 V HN 0.410 nan 8.190 nan 0.000 0.447 195 D N -0.117 120.320 120.400 0.062 0.000 2.117 195 D HA -0.133 4.507 4.640 0.000 0.000 0.197 195 D C 2.063 178.521 176.300 0.264 0.000 0.987 195 D CA 1.079 55.236 54.000 0.262 0.000 0.829 195 D CB -0.427 40.466 40.800 0.157 0.000 0.961 195 D HN 0.318 nan 8.370 nan 0.000 0.460 196 N N -0.395 118.392 118.700 0.144 0.000 2.331 196 N HA -0.108 4.632 4.740 0.000 0.000 0.180 196 N C 1.437 176.974 175.510 0.044 0.000 1.019 196 N CA 0.319 53.480 53.050 0.184 0.000 0.881 196 N CB -0.260 38.478 38.487 0.419 0.000 0.972 196 N HN 0.332 nan 8.380 nan 0.000 0.435 197 W N 0.212 121.364 121.300 -0.246 0.000 2.374 197 W HA -0.128 4.532 4.660 -0.000 0.000 0.288 197 W C 1.218 177.525 176.519 -0.353 0.000 1.218 197 W CA 0.921 58.048 57.345 -0.363 0.000 1.245 197 W CB -0.660 28.426 29.460 -0.624 0.000 1.126 197 W HN 0.080 nan 8.180 nan 0.000 0.545 198 W N 0.819 122.001 121.300 -0.197 0.000 2.341 198 W HA -0.228 4.432 4.660 0.000 0.000 0.283 198 W C 1.896 178.170 176.519 -0.408 0.000 1.215 198 W CA 1.752 58.893 57.345 -0.340 0.000 1.211 198 W CB -1.100 28.346 29.460 -0.023 0.000 1.131 198 W HN -0.051 nan 8.180 nan 0.000 0.552 199 N N -0.405 118.120 118.700 -0.293 0.000 2.520 199 N HA -0.095 4.645 4.740 0.000 0.000 0.185 199 N C 1.339 176.579 175.510 -0.450 0.000 1.068 199 N CA 1.392 54.160 53.050 -0.470 0.000 0.911 199 N CB -0.086 37.740 38.487 -1.101 0.000 0.961 199 N HN 0.139 nan 8.380 nan 0.000 0.446 200 V N -3.775 115.836 119.914 -0.505 0.000 3.477 200 V HA 0.303 4.423 4.120 0.000 0.000 0.297 200 V C 0.380 176.134 176.094 -0.568 0.000 1.433 200 V CA -0.421 61.628 62.300 -0.419 0.000 1.052 200 V CB -0.254 31.401 31.823 -0.279 0.000 0.895 200 V HN -0.199 nan 8.190 nan 0.000 0.438 201 V N 3.089 122.517 119.914 -0.811 0.000 2.493 201 V HA 0.004 4.124 4.120 0.000 0.000 0.292 201 V C 0.857 176.496 176.094 -0.759 0.000 1.016 201 V CA 0.692 62.380 62.300 -1.020 0.000 1.097 201 V CB 0.043 31.021 31.823 -1.408 0.000 0.947 201 V HN 0.743 nan 8.190 nan 0.000 0.479 202 N N 4.125 122.491 118.700 -0.557 0.000 2.663 202 N HA 0.084 4.824 4.740 0.000 0.000 0.250 202 N C 0.633 175.977 175.510 -0.277 0.000 1.129 202 N CA -0.410 52.458 53.050 -0.303 0.000 0.995 202 N CB 0.216 38.619 38.487 -0.139 0.000 1.324 202 N HN 0.755 nan 8.380 nan 0.000 0.512 203 W N 1.802 123.053 121.300 -0.081 0.000 2.392 203 W HA -0.100 4.560 4.660 0.000 0.000 0.279 203 W C 1.535 178.026 176.519 -0.048 0.000 1.225 203 W CA -0.094 57.208 57.345 -0.072 0.000 1.233 203 W CB 0.216 29.611 29.460 -0.107 0.000 1.122 203 W HN 0.519 nan 8.180 nan 0.000 0.561 204 D N -0.146 120.342 120.400 0.146 0.000 2.117 204 D HA -0.218 4.422 4.640 0.000 0.000 0.197 204 D C 1.494 177.834 176.300 0.067 0.000 0.987 204 D CA 1.847 55.900 54.000 0.090 0.000 0.829 204 D CB -0.738 40.095 40.800 0.056 0.000 0.961 204 D HN 0.214 nan 8.370 nan 0.000 0.460 205 D N -0.168 120.256 120.400 0.040 0.000 2.117 205 D HA -0.123 4.517 4.640 0.000 0.000 0.197 205 D C 1.946 178.274 176.300 0.046 0.000 0.987 205 D CA 0.945 54.964 54.000 0.032 0.000 0.829 205 D CB 0.202 41.011 40.800 0.014 0.000 0.961 205 D HN -0.051 nan 8.370 nan 0.000 0.460 206 V N 0.274 120.222 119.914 0.056 0.000 2.407 206 V HA -0.194 3.926 4.120 0.000 0.000 0.248 206 V C 2.368 178.538 176.094 0.128 0.000 1.055 206 V CA 1.982 64.347 62.300 0.108 0.000 1.049 206 V CB -0.735 31.192 31.823 0.174 0.000 0.662 206 V HN 0.265 nan 8.190 nan 0.000 0.455 207 E N 0.735 121.014 120.200 0.132 0.000 2.077 207 E HA -0.204 4.146 4.350 0.000 0.000 0.193 207 E C 2.336 178.966 176.600 0.050 0.000 0.989 207 E CA 1.472 57.925 56.400 0.089 0.000 0.800 207 E CB -0.232 29.513 29.700 0.075 0.000 0.746 207 E HN 0.489 nan 8.360 nan 0.000 0.452 208 R N -0.116 120.411 120.500 0.045 0.000 2.081 208 R HA -0.044 4.296 4.340 0.000 0.000 0.235 208 R C 2.601 178.912 176.300 0.018 0.000 1.131 208 R CA 1.602 57.718 56.100 0.026 0.000 0.960 208 R CB -0.281 30.035 30.300 0.027 0.000 0.856 208 R HN 0.166 nan 8.270 nan 0.000 0.436 209 R N 0.442 120.960 120.500 0.030 0.000 2.073 209 R HA -0.119 4.221 4.340 0.000 0.000 0.234 209 R C 2.356 178.658 176.300 0.003 0.000 1.134 209 R CA 1.091 57.206 56.100 0.024 0.000 0.952 209 R CB -0.529 29.798 30.300 0.045 0.000 0.850 209 R HN 0.106 nan 8.270 nan 0.000 0.433 210 L N 1.368 122.601 121.223 0.018 0.000 2.046 210 L HA -0.197 4.143 4.340 0.000 0.000 0.208 210 L C 2.208 179.026 176.870 -0.086 0.000 1.077 210 L CA 1.786 56.614 54.840 -0.021 0.000 0.747 210 L CB -0.393 41.689 42.059 0.039 0.000 0.896 210 L HN 0.117 nan 8.230 nan 0.000 0.432 211 Q N 0.071 119.845 119.800 -0.044 0.000 2.096 211 Q HA -0.243 4.097 4.340 0.000 0.000 0.204 211 Q C 2.259 178.214 176.000 -0.075 0.000 0.982 211 Q CA 1.851 57.623 55.803 -0.051 0.000 0.850 211 Q CB -0.265 28.460 28.738 -0.022 0.000 0.901 211 Q HN 0.611 nan 8.270 nan 0.000 0.422 212 K N 0.104 120.465 120.400 -0.065 0.000 2.025 212 K HA -0.062 4.258 4.320 0.000 0.000 0.207 212 K C 2.116 178.645 176.600 -0.119 0.000 1.049 212 K CA 1.121 57.369 56.287 -0.065 0.000 0.933 212 K CB -0.188 32.291 32.500 -0.035 0.000 0.714 212 K HN 0.129 nan 8.250 nan 0.000 0.438 213 A N 1.669 124.378 122.820 -0.184 0.000 1.908 213 A HA -0.145 4.175 4.320 0.000 0.000 0.218 213 A C 2.157 179.362 177.584 -0.632 0.000 1.181 213 A CA 1.280 53.110 52.037 -0.345 0.000 0.627 213 A CB -0.709 18.066 19.000 -0.375 0.000 0.818 213 A HN 0.177 nan 8.150 nan 0.000 0.445 214 L N -0.339 120.547 121.223 -0.562 0.000 2.127 214 L HA -0.182 4.158 4.340 0.000 0.000 0.211 214 L C 2.191 178.965 176.870 -0.160 0.000 1.089 214 L CA 1.460 56.059 54.840 -0.402 0.000 0.757 214 L CB -0.434 41.507 42.059 -0.197 0.000 0.899 214 L HN 0.577 nan 8.230 nan 0.000 0.434 215 N N -0.042 118.589 118.700 -0.115 0.000 2.370 215 N HA -0.025 4.715 4.740 0.000 0.000 0.198 215 N C 0.893 176.392 175.510 -0.018 0.000 1.156 215 N CA 0.558 53.582 53.050 -0.043 0.000 0.839 215 N CB 0.256 38.724 38.487 -0.032 0.000 0.989 215 N HN 0.364 nan 8.380 nan 0.000 0.468 216 G N 1.362 110.149 108.800 -0.021 0.000 2.198 216 G HA2 -0.269 3.691 3.960 0.000 0.000 0.257 216 G HA3 -0.269 3.691 3.960 0.000 0.000 0.257 216 G C -0.371 174.541 174.900 0.020 0.000 1.042 216 G CA 0.035 45.157 45.100 0.037 0.000 0.791 216 G HN 0.486 nan 8.290 nan 0.000 0.502 217 Q N -1.124 118.670 119.800 -0.011 0.000 2.257 217 Q HA 0.658 4.998 4.340 0.000 0.000 0.262 217 Q C 0.806 176.808 176.000 0.004 0.000 0.997 217 Q CA -1.051 54.749 55.803 -0.004 0.000 0.873 217 Q CB 1.656 30.384 28.738 -0.015 0.000 1.312 217 Q HN 0.421 nan 8.270 nan 0.000 0.450 218 I N 1.301 121.877 120.570 0.011 0.000 2.618 218 I HA 0.025 4.195 4.170 0.000 0.000 0.284 218 I C 0.314 176.434 176.117 0.004 0.000 1.146 218 I CA 0.307 61.614 61.300 0.012 0.000 1.425 218 I CB 0.638 38.644 38.000 0.011 0.000 1.383 218 I HN 0.653 nan 8.210 nan 0.000 0.562 219 A N 7.351 130.175 122.820 0.006 0.000 3.041 219 A HA 0.378 4.698 4.320 0.000 0.000 0.307 219 A C 0.799 178.386 177.584 0.006 0.000 1.116 219 A CA -0.345 51.695 52.037 0.004 0.000 1.001 219 A CB 0.056 19.059 19.000 0.005 0.000 1.112 219 A HN 0.863 nan 8.150 nan 0.000 0.556 220 L N -1.328 119.896 121.223 0.003 0.000 2.445 220 L HA 0.265 4.605 4.340 0.000 0.000 0.207 220 L C 0.758 177.634 176.870 0.010 0.000 1.053 220 L CA 0.571 55.410 54.840 -0.001 0.000 0.841 220 L CB 0.227 42.280 42.059 -0.010 0.000 1.074 220 L HN 0.190 nan 8.230 nan 0.000 0.479 221 K N 1.248 121.655 120.400 0.013 0.000 3.127 221 K HA 0.440 4.760 4.320 0.000 0.000 0.236 221 K C -0.818 175.792 176.600 0.017 0.000 1.271 221 K CA 0.074 56.372 56.287 0.018 0.000 1.224 221 K CB 0.879 33.390 32.500 0.018 0.000 1.482 221 K HN 0.159 nan 8.250 nan 0.000 0.435 222 L N 0.000 121.234 121.223 0.018 0.000 2.949 222 L HA 0.000 4.340 4.340 0.000 0.000 0.249 222 L CA 0.000 54.850 54.840 0.017 0.000 0.813 222 L CB 0.000 42.065 42.059 0.011 0.000 0.961 222 L HN 0.000 nan 8.230 nan 0.000 0.502