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 1p7g_1_E DATA FIRST_RESID 12 DATA SEQUENCE SVTTKRYTLP PLPYAYNALE PYISAEIXQL HHQKHHQGYV NGANAALEKL DATA SEQUENCE EKFRKGEAQI DIRAVLRDLS FHLNGHILHS IFWPNXAPPG KGGGKPGGKI DATA SEQUENCE ADLINKFFGS FEKFKEEFSQ AAKNVEGVGW AILVYEPLEE QLLILQIEKH DATA SEQUENCE NLXHAADAQV 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 0.000 174.592 174.600 -0.014 0.000 1.055 12 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 12 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 13 V N 2.957 122.864 119.914 -0.013 0.000 2.443 13 V HA 0.848 4.967 4.120 -0.000 0.000 0.293 13 V C -0.018 176.074 176.094 -0.003 0.000 1.021 13 V CA 0.048 62.342 62.300 -0.009 0.000 0.848 13 V CB 1.579 33.393 31.823 -0.015 0.000 0.998 13 V HN 1.158 nan 8.190 nan 0.000 0.424 14 T N 0.625 115.178 114.554 -0.000 0.000 2.879 14 T HA 0.668 5.018 4.350 -0.000 0.000 0.290 14 T C -0.352 174.349 174.700 0.002 0.000 0.993 14 T CA -0.535 61.564 62.100 -0.002 0.000 0.975 14 T CB 1.691 70.554 68.868 -0.009 0.000 0.981 14 T HN 0.711 nan 8.240 nan 0.000 0.439 15 T N 1.247 115.803 114.554 0.003 0.000 2.797 15 T HA 0.571 4.920 4.350 -0.000 0.000 0.279 15 T C -0.266 174.416 174.700 -0.030 0.000 0.991 15 T CA -1.161 60.943 62.100 0.006 0.000 0.979 15 T CB 1.053 69.941 68.868 0.034 0.000 0.943 15 T HN 0.549 nan 8.240 nan 0.000 0.444 16 K N 3.163 123.524 120.400 -0.065 0.000 2.350 16 K HA 0.337 4.657 4.320 -0.000 0.000 0.279 16 K C 0.181 176.635 176.600 -0.244 0.000 1.027 16 K CA -0.579 55.618 56.287 -0.150 0.000 0.969 16 K CB 0.607 32.994 32.500 -0.189 0.000 0.954 16 K HN 0.505 nan 8.250 nan 0.000 0.474 17 R N 1.957 122.312 120.500 -0.241 0.000 2.668 17 R HA 0.361 4.700 4.340 -0.000 0.000 0.279 17 R C -0.132 175.942 176.300 -0.376 0.000 0.976 17 R CA -0.808 55.158 56.100 -0.223 0.000 0.978 17 R CB 0.272 30.526 30.300 -0.077 0.000 1.133 17 R HN 0.441 nan 8.270 nan 0.000 0.484 18 Y N -0.441 119.836 120.300 -0.038 0.000 2.432 18 Y HA 0.458 5.008 4.550 -0.000 0.000 0.322 18 Y C 1.148 176.976 175.900 -0.121 0.000 1.246 18 Y CA -0.197 57.858 58.100 -0.075 0.000 1.268 18 Y CB 1.426 39.753 38.460 -0.221 0.000 1.276 18 Y HN 0.597 nan 8.280 nan 0.000 0.499 19 T N -0.956 113.631 114.554 0.055 0.000 2.883 19 T HA 0.506 4.856 4.350 -0.000 0.000 0.301 19 T C -1.438 173.291 174.700 0.049 0.000 1.158 19 T CA -1.000 61.106 62.100 0.010 0.000 1.007 19 T CB 1.351 70.236 68.868 0.027 0.000 1.186 19 T HN 0.511 nan 8.240 nan 0.000 0.499 20 L N 3.579 124.785 121.223 -0.029 0.000 2.360 20 L HA 0.522 4.862 4.340 -0.000 0.000 0.276 20 L C -2.079 174.800 176.870 0.015 0.000 1.121 20 L CA -1.343 53.443 54.840 -0.089 0.000 0.845 20 L CB 0.223 42.135 42.059 -0.245 0.000 1.143 20 L HN 0.564 nan 8.230 nan 0.000 0.452 21 P HA 0.412 nan 4.420 nan 0.000 0.276 21 P C -2.840 174.555 177.300 0.158 0.000 1.244 21 P CA -1.558 61.633 63.100 0.151 0.000 0.801 21 P CB 0.395 32.242 31.700 0.244 0.000 1.006 22 P HA 0.281 nan 4.420 nan 0.000 0.279 22 P C -0.053 177.084 177.300 -0.273 0.000 1.252 22 P CA -0.468 62.600 63.100 -0.053 0.000 0.811 22 P CB 0.587 32.238 31.700 -0.083 0.000 1.035 23 L N 2.942 123.784 121.223 -0.635 0.000 2.439 23 L HA 0.141 4.481 4.340 -0.000 0.000 0.269 23 L C -1.258 175.195 176.870 -0.694 0.000 1.179 23 L CA -1.344 52.967 54.840 -0.882 0.000 0.828 23 L CB 0.519 41.898 42.059 -1.134 0.000 1.106 23 L HN 0.331 nan 8.230 nan 0.000 0.467 24 P HA 0.029 nan 4.420 nan 0.000 0.245 24 P C -1.409 175.597 177.300 -0.491 0.000 1.212 24 P CA 0.663 63.410 63.100 -0.588 0.000 0.774 24 P CB 0.145 31.568 31.700 -0.461 0.000 0.999 25 Y N -4.053 116.137 120.300 -0.183 0.000 2.788 25 Y HA 0.702 5.251 4.550 -0.000 0.000 0.335 25 Y C -0.598 175.137 175.900 -0.275 0.000 1.287 25 Y CA -3.069 54.930 58.100 -0.169 0.000 1.068 25 Y CB -0.089 38.314 38.460 -0.095 0.000 1.340 25 Y HN -0.246 nan 8.280 nan 0.000 0.449 26 A N 0.058 122.919 122.820 0.069 0.000 2.445 26 A HA 0.290 4.610 4.320 -0.000 0.000 0.242 26 A C -0.161 177.420 177.584 -0.006 0.000 1.075 26 A CA -0.252 51.748 52.037 -0.062 0.000 0.777 26 A CB -0.376 18.625 19.000 0.001 0.000 1.013 26 A HN 0.772 nan 8.150 nan 0.000 0.493 27 Y N 0.957 121.294 120.300 0.062 0.000 2.556 27 Y HA -0.151 4.399 4.550 -0.000 0.000 0.290 27 Y C 1.878 177.826 175.900 0.080 0.000 1.149 27 Y CA 1.791 59.931 58.100 0.067 0.000 1.329 27 Y CB -0.160 38.325 38.460 0.042 0.000 0.975 27 Y HN 0.822 nan 8.280 nan 0.000 0.561 28 N N -1.357 117.447 118.700 0.174 0.000 2.200 28 N HA 0.217 4.956 4.740 -0.000 0.000 0.224 28 N C 1.192 176.730 175.510 0.046 0.000 1.179 28 N CA 0.651 53.767 53.050 0.110 0.000 0.877 28 N CB -0.108 38.432 38.487 0.088 0.000 1.072 28 N HN 0.127 nan 8.380 nan 0.000 0.519 29 A N 0.637 123.466 122.820 0.016 0.000 2.119 29 A HA 0.169 4.489 4.320 -0.000 0.000 0.217 29 A C 1.834 179.353 177.584 -0.108 0.000 1.153 29 A CA 0.409 52.413 52.037 -0.056 0.000 0.692 29 A CB -0.296 18.659 19.000 -0.077 0.000 0.799 29 A HN 0.282 nan 8.150 nan 0.000 0.458 30 L N -0.005 121.169 121.223 -0.082 0.000 2.607 30 L HA 0.117 4.457 4.340 -0.000 0.000 0.228 30 L C 0.091 177.012 176.870 0.084 0.000 1.123 30 L CA -0.300 54.540 54.840 -0.001 0.000 0.890 30 L CB -0.214 41.851 42.059 0.010 0.000 1.103 30 L HN 0.318 nan 8.230 nan 0.000 0.468 31 E N 2.322 122.523 120.200 0.003 0.000 2.418 31 E HA -0.000 4.349 4.350 -0.000 0.000 0.261 31 E C -1.506 174.901 176.600 -0.321 0.000 1.070 31 E CA -1.020 55.330 56.400 -0.085 0.000 0.931 31 E CB 0.684 30.355 29.700 -0.049 0.000 0.954 31 E HN 0.029 nan 8.360 nan 0.000 0.439 32 P HA -0.030 nan 4.420 nan 0.000 0.255 32 P C 0.469 177.640 177.300 -0.216 0.000 1.248 32 P CA 0.519 63.417 63.100 -0.337 0.000 0.807 32 P CB 0.122 31.635 31.700 -0.311 0.000 1.150 33 Y N 1.145 121.543 120.300 0.164 0.000 2.181 33 Y HA -0.007 4.543 4.550 -0.000 0.000 0.288 33 Y C 1.641 177.779 175.900 0.397 0.000 1.146 33 Y CA 0.700 58.962 58.100 0.271 0.000 1.164 33 Y CB -0.704 37.875 38.460 0.198 0.000 0.982 33 Y HN -0.103 nan 8.280 nan 0.000 0.515 34 I N 0.151 120.972 120.570 0.417 0.000 2.500 34 I HA 0.196 4.365 4.170 -0.000 0.000 0.286 34 I C -0.278 176.003 176.117 0.273 0.000 1.063 34 I CA -1.061 60.496 61.300 0.429 0.000 1.062 34 I CB 1.689 39.983 38.000 0.491 0.000 1.223 34 I HN -0.109 nan 8.210 nan 0.000 0.435 35 S N 4.154 119.989 115.700 0.225 0.000 2.573 35 S HA 0.238 4.708 4.470 -0.000 0.000 0.277 35 S C 1.284 175.989 174.600 0.175 0.000 1.346 35 S CA 0.050 58.339 58.200 0.149 0.000 1.034 35 S CB 1.578 64.841 63.200 0.105 0.000 0.879 35 S HN 0.766 nan 8.310 nan 0.000 0.528 36 A N 1.195 124.098 122.820 0.139 0.000 2.015 36 A HA -0.072 4.248 4.320 -0.000 0.000 0.219 36 A C 2.114 179.770 177.584 0.119 0.000 1.163 36 A CA 1.436 53.570 52.037 0.163 0.000 0.646 36 A CB -0.942 18.142 19.000 0.140 0.000 0.806 36 A HN 1.032 nan 8.150 nan 0.000 0.448 37 E N -0.104 120.153 120.200 0.096 0.000 2.077 37 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 37 E C 0.692 177.351 176.600 0.100 0.000 0.989 37 E CA 0.479 56.921 56.400 0.070 0.000 0.800 37 E CB -0.158 29.581 29.700 0.065 0.000 0.746 37 E HN 0.655 nan 8.360 nan 0.000 0.452 41 L N 0.979 122.204 121.223 0.004 0.000 1.994 41 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 41 L C 2.355 179.388 176.870 0.271 0.000 1.071 41 L CA 2.046 56.937 54.840 0.085 0.000 0.745 41 L CB -0.604 41.538 42.059 0.139 0.000 0.892 41 L HN 0.438 nan 8.230 nan 0.000 0.431 42 H N -1.535 117.743 119.070 0.345 0.000 2.352 42 H HA -0.254 4.302 4.556 -0.000 0.000 0.299 42 H C 2.374 178.059 175.328 0.596 0.000 1.097 42 H CA 1.791 58.169 56.048 0.550 0.000 1.311 42 H CB 0.230 30.426 29.762 0.722 0.000 1.377 42 H HN 0.379 nan 8.280 nan 0.000 0.504 43 H N 0.122 119.420 119.070 0.380 0.000 2.370 43 H HA -0.009 4.547 4.556 -0.000 0.000 0.304 43 H C 1.826 177.215 175.328 0.101 0.000 1.055 43 H CA 0.963 57.129 56.048 0.197 0.000 1.373 43 H CB 0.423 30.054 29.762 -0.219 0.000 1.423 43 H HN 0.474 nan 8.280 nan 0.000 0.533 44 Q N -0.313 119.462 119.800 -0.042 0.000 2.331 44 Q HA -0.012 4.328 4.340 -0.000 0.000 0.203 44 Q C 1.751 177.660 176.000 -0.152 0.000 0.944 44 Q CA 0.538 56.259 55.803 -0.137 0.000 0.892 44 Q CB 0.661 29.338 28.738 -0.101 0.000 0.983 44 Q HN 0.254 nan 8.270 nan 0.000 0.482 45 K N -0.771 119.546 120.400 -0.139 0.000 2.267 45 K HA 0.097 4.417 4.320 -0.000 0.000 0.213 45 K C 1.881 178.270 176.600 -0.352 0.000 1.060 45 K CA 0.526 56.657 56.287 -0.259 0.000 0.935 45 K CB -0.252 32.043 32.500 -0.342 0.000 1.096 45 K HN 0.192 nan 8.250 nan 0.000 0.468 46 H N 0.386 119.344 119.070 -0.186 0.000 2.299 46 H HA -0.095 4.460 4.556 -0.000 0.000 0.302 46 H C 2.190 177.207 175.328 -0.518 0.000 1.078 46 H CA 1.677 57.488 56.048 -0.395 0.000 1.323 46 H CB -0.266 29.285 29.762 -0.352 0.000 1.381 46 H HN 0.431 nan 8.280 nan 0.000 0.498 47 H N 0.403 119.341 119.070 -0.220 0.000 2.353 47 H HA -0.169 4.387 4.556 -0.000 0.000 0.300 47 H C 2.538 177.759 175.328 -0.178 0.000 1.090 47 H CA 1.289 57.214 56.048 -0.204 0.000 1.327 47 H CB 0.429 30.222 29.762 0.053 0.000 1.383 47 H HN 0.159 nan 8.280 nan 0.000 0.508 48 Q N 0.552 120.285 119.800 -0.112 0.000 2.096 48 Q HA -0.097 4.243 4.340 -0.000 0.000 0.204 48 Q C 2.507 178.414 176.000 -0.156 0.000 0.982 48 Q CA 1.912 57.616 55.803 -0.165 0.000 0.850 48 Q CB -0.869 27.755 28.738 -0.189 0.000 0.901 48 Q HN 0.565 nan 8.270 nan 0.000 0.422 49 G N -0.957 107.683 108.800 -0.266 0.000 2.440 49 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.218 49 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.218 49 G C 0.860 175.696 174.900 -0.106 0.000 1.154 49 G CA 1.119 46.066 45.100 -0.255 0.000 0.767 49 G HN 0.459 nan 8.290 nan 0.000 0.552 50 Y N 0.328 120.712 120.300 0.141 0.000 2.352 50 Y HA 0.047 4.597 4.550 -0.000 0.000 0.292 50 Y C 2.853 178.790 175.900 0.061 0.000 1.136 50 Y CA -0.096 58.123 58.100 0.199 0.000 1.227 50 Y CB -0.713 37.740 38.460 -0.013 0.000 0.991 50 Y HN 0.067 nan 8.280 nan 0.000 0.545 51 V N 0.323 120.279 119.914 0.070 0.000 2.453 51 V HA -0.223 3.897 4.120 -0.000 0.000 0.247 51 V C 1.833 177.887 176.094 -0.066 0.000 1.048 51 V CA 1.716 63.943 62.300 -0.122 0.000 1.049 51 V CB -0.395 31.316 31.823 -0.187 0.000 0.672 51 V HN 0.423 nan 8.190 nan 0.000 0.457 52 N N 0.986 119.649 118.700 -0.061 0.000 2.216 52 N HA -0.075 4.665 4.740 -0.000 0.000 0.183 52 N C 1.912 177.352 175.510 -0.116 0.000 1.017 52 N CA 1.474 54.480 53.050 -0.073 0.000 0.861 52 N CB -0.656 37.783 38.487 -0.079 0.000 0.986 52 N HN 0.488 nan 8.380 nan 0.000 0.428 53 G N 0.857 109.537 108.800 -0.200 0.000 2.421 53 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.216 53 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.216 53 G C 1.669 176.387 174.900 -0.304 0.000 1.171 53 G CA 1.219 45.936 45.100 -0.639 0.000 0.775 53 G HN 0.435 nan 8.290 nan 0.000 0.543 54 A N 1.189 123.986 122.820 -0.040 0.000 1.902 54 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 54 A C 2.302 179.936 177.584 0.084 0.000 1.181 54 A CA 1.935 53.998 52.037 0.044 0.000 0.623 54 A CB -0.464 18.493 19.000 -0.073 0.000 0.818 54 A HN 0.347 nan 8.150 nan 0.000 0.443 55 N N 0.526 119.271 118.700 0.074 0.000 2.120 55 N HA -0.112 4.628 4.740 -0.000 0.000 0.188 55 N C 1.925 177.457 175.510 0.037 0.000 1.024 55 N CA 1.599 54.698 53.050 0.081 0.000 0.852 55 N CB -0.656 37.856 38.487 0.042 0.000 1.003 55 N HN 0.463 nan 8.380 nan 0.000 0.424 56 A N 1.065 123.879 122.820 -0.011 0.000 1.883 56 A HA -0.044 4.275 4.320 -0.000 0.000 0.217 56 A C 2.347 179.939 177.584 0.013 0.000 1.186 56 A CA 2.172 54.199 52.037 -0.016 0.000 0.624 56 A CB -0.936 18.029 19.000 -0.058 0.000 0.822 56 A HN 0.330 nan 8.150 nan 0.000 0.444 57 A N -0.777 122.056 122.820 0.022 0.000 2.015 57 A HA 0.051 4.371 4.320 -0.000 0.000 0.219 57 A C 2.146 179.774 177.584 0.075 0.000 1.163 57 A CA 1.360 53.431 52.037 0.057 0.000 0.646 57 A CB -0.477 18.576 19.000 0.090 0.000 0.806 57 A HN 0.476 nan 8.150 nan 0.000 0.448 58 L N -1.187 120.089 121.223 0.088 0.000 2.109 58 L HA -0.121 4.219 4.340 -0.000 0.000 0.207 58 L C 2.598 179.515 176.870 0.080 0.000 1.086 58 L CA 1.414 56.314 54.840 0.100 0.000 0.760 58 L CB -0.289 41.845 42.059 0.125 0.000 0.910 58 L HN 0.377 nan 8.230 nan 0.000 0.437 59 E N 0.764 121.001 120.200 0.061 0.000 2.110 59 E HA -0.215 4.134 4.350 -0.000 0.000 0.193 59 E C 2.053 178.691 176.600 0.062 0.000 0.988 59 E CA 1.473 57.903 56.400 0.050 0.000 0.804 59 E CB 0.076 29.795 29.700 0.032 0.000 0.745 59 E HN 0.272 nan 8.360 nan 0.000 0.458 60 K N -0.248 120.190 120.400 0.063 0.000 2.057 60 K HA -0.078 4.242 4.320 -0.000 0.000 0.206 60 K C 2.272 178.945 176.600 0.121 0.000 1.050 60 K CA 1.282 57.613 56.287 0.073 0.000 0.935 60 K CB -0.229 32.299 32.500 0.046 0.000 0.715 60 K HN 0.167 nan 8.250 nan 0.000 0.439 61 L N 1.036 122.333 121.223 0.123 0.000 2.083 61 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 61 L C 2.612 179.611 176.870 0.216 0.000 1.083 61 L CA 1.209 56.167 54.840 0.197 0.000 0.752 61 L CB -0.260 41.891 42.059 0.153 0.000 0.899 61 L HN 0.296 nan 8.230 nan 0.000 0.433 62 E N 0.546 120.824 120.200 0.130 0.000 2.106 62 E HA -0.219 4.130 4.350 -0.000 0.000 0.192 62 E C 1.866 178.512 176.600 0.077 0.000 0.984 62 E CA 1.037 57.489 56.400 0.086 0.000 0.806 62 E CB 0.184 29.917 29.700 0.056 0.000 0.750 62 E HN 0.364 nan 8.360 nan 0.000 0.458 63 K N -0.530 119.928 120.400 0.097 0.000 2.486 63 K HA -0.049 4.271 4.320 -0.000 0.000 0.194 63 K C 1.388 178.066 176.600 0.131 0.000 1.033 63 K CA 0.364 56.702 56.287 0.085 0.000 1.004 63 K CB 0.055 32.600 32.500 0.075 0.000 0.798 63 K HN 0.178 nan 8.250 nan 0.000 0.495 64 F N 0.805 120.765 119.950 0.015 0.000 2.437 64 F HA 0.122 4.649 4.527 -0.000 0.000 0.288 64 F C 1.604 177.413 175.800 0.015 0.000 1.085 64 F CA 0.451 58.461 58.000 0.016 0.000 1.430 64 F CB 0.224 39.236 39.000 0.020 0.000 1.120 64 F HN -0.268 nan 8.300 nan 0.000 0.556 65 R N 0.558 120.938 120.500 -0.199 0.000 2.189 65 R HA 0.010 4.350 4.340 -0.000 0.000 0.218 65 R C 1.307 177.482 176.300 -0.208 0.000 1.074 65 R CA 0.959 56.881 56.100 -0.296 0.000 0.991 65 R CB -0.190 30.061 30.300 -0.082 0.000 0.883 65 R HN 0.239 nan 8.270 nan 0.000 0.457 66 K N -0.158 120.170 120.400 -0.121 0.000 2.446 66 K HA 0.124 4.443 4.320 -0.000 0.000 0.203 66 K C 0.729 177.280 176.600 -0.082 0.000 1.027 66 K CA 0.393 56.633 56.287 -0.078 0.000 1.166 66 K CB 0.879 33.360 32.500 -0.031 0.000 0.869 66 K HN 0.274 nan 8.250 nan 0.000 0.504 67 G N 2.120 110.836 108.800 -0.139 0.000 2.219 67 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.271 67 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.271 67 G C 0.457 175.341 174.900 -0.027 0.000 0.991 67 G CA 0.881 45.920 45.100 -0.100 0.000 0.685 67 G HN 0.537 nan 8.290 nan 0.000 0.531 68 E N 0.093 120.288 120.200 -0.009 0.000 2.445 68 E HA 0.501 4.851 4.350 -0.000 0.000 0.189 68 E C 0.806 177.431 176.600 0.043 0.000 1.069 68 E CA 0.469 56.878 56.400 0.015 0.000 0.871 68 E CB 0.187 29.894 29.700 0.011 0.000 0.991 68 E HN 1.053 nan 8.360 nan 0.000 0.481 69 A N 0.445 123.310 122.820 0.075 0.000 2.586 69 A HA 0.276 4.596 4.320 -0.000 0.000 0.296 69 A C -0.966 176.746 177.584 0.213 0.000 1.040 69 A CA -0.866 51.239 52.037 0.113 0.000 0.701 69 A CB 1.135 20.197 19.000 0.104 0.000 1.277 69 A HN -0.008 nan 8.150 nan 0.000 0.413 70 Q N 0.187 120.095 119.800 0.180 0.000 2.442 70 Q HA 0.854 5.193 4.340 -0.000 0.000 0.175 70 Q C -0.334 175.733 176.000 0.112 0.000 1.096 70 Q CA 0.287 56.224 55.803 0.224 0.000 1.009 70 Q CB 0.607 29.412 28.738 0.111 0.000 2.678 70 Q HN 1.245 nan 8.270 nan 0.000 0.509 71 I N -0.045 120.479 120.570 -0.077 0.000 2.661 71 I HA 0.064 4.234 4.170 -0.000 0.000 0.290 71 I C -1.999 173.986 176.117 -0.220 0.000 1.734 71 I CA -0.367 60.799 61.300 -0.223 0.000 1.018 71 I CB 1.591 39.276 38.000 -0.525 0.000 1.532 71 I HN 0.603 nan 8.210 nan 0.000 0.488 72 D N 7.383 127.702 120.400 -0.135 0.000 2.453 72 D HA 0.106 4.746 4.640 -0.000 0.000 0.223 72 D C 0.969 177.194 176.300 -0.125 0.000 1.183 72 D CA -0.126 53.813 54.000 -0.100 0.000 0.933 72 D CB 0.894 41.662 40.800 -0.053 0.000 1.038 72 D HN 0.556 nan 8.370 nan 0.000 0.513 73 I N 4.415 124.884 120.570 -0.170 0.000 2.248 73 I HA -0.223 3.946 4.170 -0.000 0.000 0.248 73 I C 2.301 178.373 176.117 -0.075 0.000 1.107 73 I CA 1.395 62.598 61.300 -0.163 0.000 1.373 73 I CB -0.121 37.778 38.000 -0.169 0.000 1.055 73 I HN 0.370 nan 8.210 nan 0.000 0.418 74 R N 0.016 120.486 120.500 -0.050 0.000 2.090 74 R HA -0.082 4.258 4.340 -0.000 0.000 0.228 74 R C 2.250 178.546 176.300 -0.007 0.000 1.110 74 R CA 1.265 57.353 56.100 -0.020 0.000 0.973 74 R CB -0.314 29.977 30.300 -0.015 0.000 0.869 74 R HN 0.429 nan 8.270 nan 0.000 0.440 75 A N 0.219 123.031 122.820 -0.014 0.000 1.855 75 A HA -0.093 4.227 4.320 -0.000 0.000 0.215 75 A C 2.207 179.803 177.584 0.021 0.000 1.191 75 A CA 1.585 53.623 52.037 0.002 0.000 0.613 75 A CB -0.611 18.385 19.000 -0.006 0.000 0.829 75 A HN 0.205 nan 8.150 nan 0.000 0.442 76 V N 0.258 120.174 119.914 0.004 0.000 2.407 76 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 76 V C 2.466 178.592 176.094 0.054 0.000 1.055 76 V CA 1.772 64.087 62.300 0.025 0.000 1.049 76 V CB -0.758 31.058 31.823 -0.012 0.000 0.662 76 V HN 0.538 nan 8.190 nan 0.000 0.455 77 L N -0.807 120.438 121.223 0.036 0.000 2.291 77 L HA -0.068 4.271 4.340 -0.000 0.000 0.214 77 L C 2.711 179.632 176.870 0.084 0.000 1.120 77 L CA 1.152 56.025 54.840 0.056 0.000 0.799 77 L CB -0.484 41.596 42.059 0.035 0.000 0.925 77 L HN 0.242 nan 8.230 nan 0.000 0.446 78 R N -0.079 120.468 120.500 0.079 0.000 2.073 78 R HA -0.110 4.230 4.340 -0.000 0.000 0.229 78 R C 1.851 178.251 176.300 0.167 0.000 1.120 78 R CA 1.246 57.406 56.100 0.099 0.000 0.967 78 R CB -0.122 30.213 30.300 0.058 0.000 0.862 78 R HN 0.321 nan 8.270 nan 0.000 0.436 79 D N 0.775 121.283 120.400 0.179 0.000 2.097 79 D HA -0.151 4.489 4.640 -0.000 0.000 0.197 79 D C 1.874 178.423 176.300 0.416 0.000 0.984 79 D CA 0.863 55.053 54.000 0.317 0.000 0.826 79 D CB -0.179 40.770 40.800 0.248 0.000 0.973 79 D HN 0.050 nan 8.370 nan 0.000 0.460 80 L N 0.847 122.218 121.223 0.246 0.000 1.994 80 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 80 L C 2.334 179.307 176.870 0.172 0.000 1.071 80 L CA 1.774 56.732 54.840 0.197 0.000 0.745 80 L CB -0.950 41.186 42.059 0.128 0.000 0.892 80 L HN -0.085 nan 8.230 nan 0.000 0.431 81 S N -1.292 114.500 115.700 0.153 0.000 2.370 81 S HA -0.269 4.201 4.470 -0.000 0.000 0.226 81 S C 2.036 176.717 174.600 0.135 0.000 1.033 81 S CA 1.612 59.882 58.200 0.116 0.000 1.011 81 S CB -0.747 62.523 63.200 0.116 0.000 0.852 81 S HN 0.542 nan 8.310 nan 0.000 0.457 82 F N 1.710 121.695 119.950 0.059 0.000 2.051 82 F HA -0.035 4.492 4.527 -0.000 0.000 0.296 82 F C 2.132 177.898 175.800 -0.056 0.000 1.122 82 F CA 2.365 60.370 58.000 0.009 0.000 1.201 82 F CB -0.957 38.011 39.000 -0.054 0.000 0.978 82 F HN 0.335 nan 8.300 nan 0.000 0.472 83 H N -0.552 118.546 119.070 0.048 0.000 2.423 83 H HA -0.086 4.470 4.556 -0.000 0.000 0.297 83 H C 1.918 177.144 175.328 -0.169 0.000 1.075 83 H CA 1.521 57.529 56.048 -0.067 0.000 1.342 83 H CB -0.447 29.435 29.762 0.199 0.000 1.395 83 H HN 0.327 nan 8.280 nan 0.000 0.530 84 L N 0.838 122.039 121.223 -0.037 0.000 2.017 84 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 84 L C 1.402 178.131 176.870 -0.236 0.000 1.073 84 L CA 1.832 56.565 54.840 -0.180 0.000 0.745 84 L CB -0.502 41.473 42.059 -0.140 0.000 0.894 84 L HN 0.164 nan 8.230 nan 0.000 0.432 85 N N -0.638 117.909 118.700 -0.256 0.000 2.188 85 N HA -0.089 4.651 4.740 -0.000 0.000 0.184 85 N C 1.790 176.975 175.510 -0.543 0.000 1.018 85 N CA 1.109 53.958 53.050 -0.336 0.000 0.858 85 N CB -0.501 37.877 38.487 -0.181 0.000 0.989 85 N HN 0.499 nan 8.380 nan 0.000 0.426 86 G N -0.181 108.143 108.800 -0.793 0.000 2.442 86 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.219 86 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.219 86 G C 1.397 175.955 174.900 -0.570 0.000 1.141 86 G CA 1.218 45.462 45.100 -1.427 0.000 0.763 86 G HN 0.405 nan 8.290 nan 0.000 0.554 87 H N 0.552 119.411 119.070 -0.351 0.000 2.363 87 H HA 0.168 4.724 4.556 -0.000 0.000 0.301 87 H C 2.473 177.726 175.328 -0.125 0.000 1.074 87 H CA 1.075 57.062 56.048 -0.102 0.000 1.354 87 H CB -0.171 29.554 29.762 -0.061 0.000 1.397 87 H HN 0.335 nan 8.280 nan 0.000 0.516 88 I N -0.083 120.262 120.570 -0.375 0.000 2.163 88 I HA -0.249 3.921 4.170 -0.000 0.000 0.240 88 I C 2.208 178.071 176.117 -0.424 0.000 1.081 88 I CA 1.104 62.168 61.300 -0.394 0.000 1.353 88 I CB -0.301 37.497 38.000 -0.336 0.000 1.054 88 I HN 0.230 nan 8.210 nan 0.000 0.407 89 L N -0.250 120.620 121.223 -0.589 0.000 2.083 89 L HA -0.235 4.105 4.340 -0.000 0.000 0.209 89 L C 2.607 179.064 176.870 -0.688 0.000 1.083 89 L CA 1.513 55.835 54.840 -0.863 0.000 0.752 89 L CB -0.927 40.132 42.059 -1.667 0.000 0.899 89 L HN 0.289 nan 8.230 nan 0.000 0.433 90 H N -0.891 117.841 119.070 -0.564 0.000 2.389 90 H HA -0.101 4.455 4.556 -0.000 0.000 0.299 90 H C 2.552 177.633 175.328 -0.411 0.000 1.081 90 H CA 1.538 57.235 56.048 -0.585 0.000 1.345 90 H CB 0.067 29.161 29.762 -1.114 0.000 1.393 90 H HN 0.178 nan 8.280 nan 0.000 0.520 91 S N -0.207 115.450 115.700 -0.071 0.000 2.382 91 S HA -0.114 4.356 4.470 -0.000 0.000 0.228 91 S C 2.076 176.715 174.600 0.066 0.000 1.027 91 S CA 1.190 59.473 58.200 0.138 0.000 0.991 91 S CB -0.092 63.090 63.200 -0.030 0.000 0.823 91 S HN 0.344 nan 8.310 nan 0.000 0.469 92 I N -0.076 120.461 120.570 -0.055 0.000 2.584 92 I HA -0.047 4.122 4.170 -0.000 0.000 0.255 92 I C 2.021 178.179 176.117 0.070 0.000 1.145 92 I CA 0.511 61.808 61.300 -0.005 0.000 1.462 92 I CB -0.252 37.713 38.000 -0.059 0.000 1.102 92 I HN 0.177 nan 8.210 nan 0.000 0.433 93 F N 1.697 121.522 119.950 -0.208 0.000 2.046 93 F HA -0.242 4.285 4.527 -0.000 0.000 0.297 93 F C 2.105 177.898 175.800 -0.012 0.000 1.123 93 F CA 1.529 59.423 58.000 -0.176 0.000 1.199 93 F CB -0.863 37.840 39.000 -0.495 0.000 0.972 93 F HN 0.031 nan 8.300 nan 0.000 0.474 94 W N 1.362 122.778 121.300 0.192 0.000 2.317 94 W HA -0.198 4.462 4.660 -0.000 0.000 0.318 94 W C -0.158 176.397 176.519 0.059 0.000 1.227 94 W CA 1.053 58.447 57.345 0.082 0.000 1.269 94 W CB -2.386 27.116 29.460 0.070 0.000 1.155 94 W HN 0.080 nan 8.180 nan 0.000 0.484 95 P HA -0.093 nan 4.420 nan 0.000 0.229 95 P C -0.094 177.258 177.300 0.086 0.000 1.160 95 P CA 1.125 64.309 63.100 0.140 0.000 0.777 95 P CB -0.225 31.534 31.700 0.099 0.000 0.814 99 P HA 0.235 nan 4.420 nan 0.000 0.266 99 P C -2.485 174.801 177.300 -0.024 0.000 1.186 99 P CA -0.152 62.887 63.100 -0.103 0.000 0.767 99 P CB -0.276 31.387 31.700 -0.063 0.000 0.820 100 P HA -0.056 nan 4.420 nan 0.000 0.257 100 P C 0.980 178.305 177.300 0.042 0.000 1.162 100 P CA 1.947 65.093 63.100 0.076 0.000 0.762 100 P CB -0.162 31.651 31.700 0.188 0.000 0.753 101 G N 3.412 112.229 108.800 0.029 0.000 2.981 101 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.198 101 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.198 101 G C 1.210 176.122 174.900 0.020 0.000 1.806 101 G CA 0.269 45.384 45.100 0.025 0.000 1.374 101 G HN 0.538 nan 8.290 nan 0.000 0.555 102 K N 1.529 121.938 120.400 0.014 0.000 2.062 102 K HA 0.240 4.560 4.320 -0.000 0.000 0.205 102 K C 1.361 177.965 176.600 0.008 0.000 1.051 102 K CA 1.311 57.608 56.287 0.016 0.000 0.941 102 K CB -0.392 32.119 32.500 0.019 0.000 0.719 102 K HN 0.598 nan 8.250 nan 0.000 0.440 103 G N -0.148 108.634 108.800 -0.029 0.000 2.356 103 G HA2 0.538 4.498 3.960 -0.000 0.000 0.322 103 G HA3 0.538 4.498 3.960 -0.000 0.000 0.322 103 G C -0.456 174.409 174.900 -0.058 0.000 1.125 103 G CA -0.006 45.041 45.100 -0.090 0.000 0.885 103 G HN 0.518 nan 8.290 nan 0.000 0.467 104 G N -0.182 108.614 108.800 -0.005 0.000 2.343 104 G HA2 0.580 4.540 3.960 -0.000 0.000 0.465 104 G HA3 0.580 4.540 3.960 -0.000 0.000 0.465 104 G C 0.480 175.495 174.900 0.192 0.000 1.282 104 G CA 0.413 45.549 45.100 0.060 0.000 0.996 104 G HN 2.601 nan 8.290 nan 0.000 0.521 105 G N -0.690 108.185 108.800 0.125 0.000 2.682 105 G HA2 0.028 3.988 3.960 -0.000 0.000 0.256 105 G HA3 0.028 3.988 3.960 -0.000 0.000 0.256 105 G C 0.112 174.971 174.900 -0.068 0.000 1.333 105 G CA 0.797 45.922 45.100 0.042 0.000 0.904 105 G HN 1.188 nan 8.290 nan 0.000 0.569 106 K N 1.470 121.650 120.400 -0.366 0.000 2.098 106 K HA 0.516 4.836 4.320 -0.000 0.000 0.261 106 K C -1.812 174.137 176.600 -1.084 0.000 0.987 106 K CA -1.139 54.554 56.287 -0.990 0.000 0.916 106 K CB 1.401 33.389 32.500 -0.854 0.000 1.039 106 K HN 0.494 nan 8.250 nan 0.000 0.455 107 P HA 0.153 nan 4.420 nan 0.000 0.276 107 P C -0.442 176.453 177.300 -0.674 0.000 1.261 107 P CA -0.323 61.998 63.100 -1.298 0.000 0.800 107 P CB 1.227 31.844 31.700 -1.805 0.000 1.066 108 G N -1.341 107.216 108.800 -0.405 0.000 3.356 108 G HA2 0.545 4.505 3.960 -0.000 0.000 0.178 108 G HA3 0.545 4.505 3.960 -0.000 0.000 0.178 108 G C 0.413 175.202 174.900 -0.184 0.000 1.130 108 G CA 0.001 44.946 45.100 -0.258 0.000 0.800 108 G HN 0.732 nan 8.290 nan 0.000 0.669 109 G N 0.099 108.828 108.800 -0.118 0.000 2.505 109 G HA2 -0.298 3.661 3.960 -0.000 0.000 0.542 109 G HA3 -0.298 3.661 3.960 -0.000 0.000 0.542 109 G C 1.163 176.014 174.900 -0.081 0.000 1.383 109 G CA 0.960 46.011 45.100 -0.082 0.000 0.915 109 G HN 0.613 nan 8.290 nan 0.000 0.515 110 K N -0.816 119.552 120.400 -0.054 0.000 2.209 110 K HA -0.036 4.284 4.320 -0.000 0.000 0.204 110 K C 2.538 179.114 176.600 -0.040 0.000 1.048 110 K CA 1.322 57.586 56.287 -0.039 0.000 0.940 110 K CB -0.440 32.045 32.500 -0.025 0.000 0.729 110 K HN 0.436 nan 8.250 nan 0.000 0.451 111 I N 1.525 122.062 120.570 -0.056 0.000 2.099 111 I HA -0.271 3.899 4.170 -0.000 0.000 0.239 111 I C 2.081 178.098 176.117 -0.167 0.000 1.066 111 I CA 1.631 62.888 61.300 -0.072 0.000 1.324 111 I CB -0.484 37.492 38.000 -0.041 0.000 1.037 111 I HN 0.125 nan 8.210 nan 0.000 0.401 112 A N -0.203 122.470 122.820 -0.244 0.000 1.978 112 A HA -0.226 4.094 4.320 -0.000 0.000 0.220 112 A C 1.987 179.471 177.584 -0.167 0.000 1.170 112 A CA 2.123 53.984 52.037 -0.293 0.000 0.636 112 A CB -0.889 17.912 19.000 -0.331 0.000 0.810 112 A HN 0.579 nan 8.150 nan 0.000 0.448 113 D N -0.006 120.326 120.400 -0.114 0.000 2.123 113 D HA -0.057 4.582 4.640 -0.000 0.000 0.200 113 D C 1.963 178.233 176.300 -0.050 0.000 0.976 113 D CA 0.943 54.897 54.000 -0.075 0.000 0.831 113 D CB -0.268 40.494 40.800 -0.063 0.000 0.974 113 D HN 0.452 nan 8.370 nan 0.000 0.469 114 L N 0.803 122.025 121.223 -0.001 0.000 2.141 114 L HA -0.070 4.270 4.340 -0.000 0.000 0.209 114 L C 2.576 179.558 176.870 0.187 0.000 1.094 114 L CA 0.459 55.359 54.840 0.100 0.000 0.763 114 L CB -0.219 42.004 42.059 0.272 0.000 0.908 114 L HN -0.016 nan 8.230 nan 0.000 0.437 115 I N 0.409 121.016 120.570 0.063 0.000 2.208 115 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 115 I C 2.035 178.278 176.117 0.211 0.000 1.097 115 I CA 1.238 62.549 61.300 0.019 0.000 1.363 115 I CB -0.379 37.429 38.000 -0.319 0.000 1.051 115 I HN 0.435 nan 8.210 nan 0.000 0.413 116 N N 0.915 119.666 118.700 0.083 0.000 2.300 116 N HA -0.164 4.575 4.740 -0.000 0.000 0.179 116 N C 1.698 177.235 175.510 0.044 0.000 1.016 116 N CA 0.841 53.942 53.050 0.086 0.000 0.876 116 N CB -0.362 38.134 38.487 0.014 0.000 0.979 116 N HN 0.388 nan 8.380 nan 0.000 0.432 117 K N 0.358 120.712 120.400 -0.076 0.000 2.032 117 K HA -0.083 4.237 4.320 -0.000 0.000 0.209 117 K C 1.014 177.423 176.600 -0.318 0.000 1.048 117 K CA 1.337 57.438 56.287 -0.310 0.000 0.927 117 K CB -0.078 32.039 32.500 -0.638 0.000 0.712 117 K HN 0.034 nan 8.250 nan 0.000 0.441 118 F N -1.267 118.800 119.950 0.194 0.000 2.656 118 F HA 0.154 4.681 4.527 -0.000 0.000 0.291 118 F C 1.318 177.103 175.800 -0.025 0.000 1.122 118 F CA 0.138 58.202 58.000 0.105 0.000 1.427 118 F CB 0.228 39.314 39.000 0.144 0.000 1.125 118 F HN -0.042 nan 8.300 nan 0.000 0.583 119 F N -1.087 119.001 119.950 0.230 0.000 2.712 119 F HA 0.453 4.980 4.527 -0.000 0.000 0.297 119 F C 2.063 177.936 175.800 0.122 0.000 1.114 119 F CA 0.413 58.534 58.000 0.201 0.000 1.305 119 F CB -0.057 39.109 39.000 0.277 0.000 1.086 119 F HN 0.016 nan 8.300 nan 0.000 0.599 120 G N 0.225 109.175 108.800 0.250 0.000 2.345 120 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.218 120 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.218 120 G C 0.264 175.239 174.900 0.125 0.000 1.058 120 G CA 0.185 45.367 45.100 0.137 0.000 0.632 120 G HN 0.798 nan 8.290 nan 0.000 0.508 121 S N -1.509 114.298 115.700 0.178 0.000 2.595 121 S HA 0.568 5.038 4.470 -0.000 0.000 0.270 121 S C 0.138 174.850 174.600 0.187 0.000 1.145 121 S CA 0.333 58.615 58.200 0.137 0.000 0.825 121 S CB 0.932 64.185 63.200 0.089 0.000 1.107 121 S HN 1.327 nan 8.310 nan 0.000 0.461 122 F N 1.865 121.810 119.950 -0.009 0.000 2.269 122 F HA 0.105 4.632 4.527 -0.000 0.000 0.301 122 F C 1.783 177.599 175.800 0.027 0.000 1.082 122 F CA 1.774 59.761 58.000 -0.022 0.000 1.360 122 F CB -0.507 38.411 39.000 -0.136 0.000 1.041 122 F HN 0.720 nan 8.300 nan 0.000 0.512 123 E N 0.406 120.514 120.200 -0.153 0.000 2.072 123 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 123 E C 2.033 178.530 176.600 -0.172 0.000 0.985 123 E CA 1.365 57.607 56.400 -0.264 0.000 0.801 123 E CB -0.388 29.243 29.700 -0.115 0.000 0.750 123 E HN 0.211 nan 8.360 nan 0.000 0.452 124 K N 0.207 120.609 120.400 0.004 0.000 2.211 124 K HA -0.082 4.238 4.320 -0.000 0.000 0.203 124 K C 1.714 178.439 176.600 0.208 0.000 1.050 124 K CA 0.722 57.072 56.287 0.105 0.000 0.945 124 K CB -0.409 32.202 32.500 0.184 0.000 0.732 124 K HN 0.173 nan 8.250 nan 0.000 0.451 125 F N 1.358 121.337 119.950 0.047 0.000 2.074 125 F HA 0.004 4.531 4.527 -0.000 0.000 0.293 125 F C 1.960 177.733 175.800 -0.046 0.000 1.116 125 F CA 1.802 59.788 58.000 -0.023 0.000 1.212 125 F CB -0.518 38.269 39.000 -0.355 0.000 0.998 125 F HN 0.014 nan 8.300 nan 0.000 0.471 126 K N 0.420 120.410 120.400 -0.684 0.000 2.211 126 K HA -0.271 4.049 4.320 -0.000 0.000 0.204 126 K C 2.173 178.518 176.600 -0.425 0.000 1.047 126 K CA 1.844 57.561 56.287 -0.950 0.000 0.935 126 K CB -0.372 31.294 32.500 -1.391 0.000 0.728 126 K HN 0.621 nan 8.250 nan 0.000 0.452 127 E N 0.507 120.551 120.200 -0.261 0.000 2.076 127 E HA -0.200 4.150 4.350 -0.000 0.000 0.190 127 E C 1.894 178.484 176.600 -0.015 0.000 0.979 127 E CA 0.884 57.220 56.400 -0.106 0.000 0.807 127 E CB 0.020 29.677 29.700 -0.070 0.000 0.761 127 E HN 0.389 nan 8.360 nan 0.000 0.454 128 E N -0.473 119.750 120.200 0.038 0.000 2.072 128 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 128 E C 1.851 178.514 176.600 0.105 0.000 0.985 128 E CA 0.920 57.389 56.400 0.115 0.000 0.801 128 E CB -0.165 29.706 29.700 0.285 0.000 0.750 128 E HN 0.289 nan 8.360 nan 0.000 0.452 129 F N 0.870 120.758 119.950 -0.104 0.000 2.113 129 F HA -0.153 4.374 4.527 -0.000 0.000 0.297 129 F C 2.453 178.273 175.800 0.034 0.000 1.103 129 F CA 1.577 59.547 58.000 -0.051 0.000 1.248 129 F CB -0.211 38.689 39.000 -0.167 0.000 0.999 129 F HN -0.037 nan 8.300 nan 0.000 0.475 130 S N -0.071 115.802 115.700 0.289 0.000 2.368 130 S HA -0.207 4.263 4.470 -0.000 0.000 0.225 130 S C 1.866 176.459 174.600 -0.013 0.000 1.030 130 S CA 1.162 59.479 58.200 0.195 0.000 0.999 130 S CB -0.338 63.017 63.200 0.259 0.000 0.844 130 S HN 0.416 nan 8.310 nan 0.000 0.459 131 Q N 1.068 120.857 119.800 -0.019 0.000 2.119 131 Q HA 0.099 4.439 4.340 -0.000 0.000 0.201 131 Q C 2.489 178.431 176.000 -0.096 0.000 0.972 131 Q CA 1.339 57.112 55.803 -0.050 0.000 0.847 131 Q CB -0.804 27.919 28.738 -0.026 0.000 0.903 131 Q HN 0.571 nan 8.270 nan 0.000 0.433 132 A N 1.173 123.913 122.820 -0.132 0.000 1.877 132 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 132 A C 2.331 179.770 177.584 -0.242 0.000 1.186 132 A CA 2.021 53.950 52.037 -0.180 0.000 0.620 132 A CB -0.735 18.130 19.000 -0.225 0.000 0.822 132 A HN 0.357 nan 8.150 nan 0.000 0.443 133 A N -0.098 122.519 122.820 -0.338 0.000 1.845 133 A HA -0.160 4.160 4.320 -0.000 0.000 0.215 133 A C 2.086 179.530 177.584 -0.233 0.000 1.195 133 A CA 1.799 53.631 52.037 -0.341 0.000 0.616 133 A CB -0.542 18.195 19.000 -0.438 0.000 0.832 133 A HN 0.512 nan 8.150 nan 0.000 0.443 134 K N -0.164 120.125 120.400 -0.186 0.000 2.218 134 K HA -0.106 4.213 4.320 -0.000 0.000 0.205 134 K C 0.620 177.145 176.600 -0.125 0.000 1.046 134 K CA 1.306 57.504 56.287 -0.148 0.000 0.933 134 K CB -0.163 32.274 32.500 -0.104 0.000 0.728 134 K HN 0.396 nan 8.250 nan 0.000 0.454 135 N N 0.674 119.302 118.700 -0.121 0.000 2.235 135 N HA 0.030 4.770 4.740 -0.000 0.000 0.209 135 N C -0.565 174.879 175.510 -0.111 0.000 1.122 135 N CA 0.073 53.063 53.050 -0.101 0.000 0.845 135 N CB 0.657 39.095 38.487 -0.081 0.000 1.004 135 N HN -0.118 nan 8.380 nan 0.000 0.499 136 V N 1.663 121.496 119.914 -0.136 0.000 2.599 136 V HA -0.046 4.074 4.120 -0.000 0.000 0.300 136 V C 0.852 176.865 176.094 -0.134 0.000 1.034 136 V CA 0.004 62.219 62.300 -0.141 0.000 1.115 136 V CB 0.769 32.491 31.823 -0.167 0.000 0.934 136 V HN 0.187 nan 8.190 nan 0.000 0.485 137 E N 4.145 124.268 120.200 -0.127 0.000 2.152 137 E HA 0.503 4.853 4.350 -0.000 0.000 0.285 137 E C 0.592 177.094 176.600 -0.162 0.000 1.043 137 E CA 0.647 56.974 56.400 -0.123 0.000 0.839 137 E CB 0.572 30.212 29.700 -0.100 0.000 1.069 137 E HN 0.989 nan 8.360 nan 0.000 0.399 138 G N 2.054 110.749 108.800 -0.176 0.000 2.584 138 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.229 138 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.229 138 G C -0.125 174.568 174.900 -0.346 0.000 1.320 138 G CA -0.424 44.529 45.100 -0.244 0.000 0.891 138 G HN 1.008 nan 8.290 nan 0.000 0.573 139 V N -1.009 118.564 119.914 -0.568 0.000 2.904 139 V HA 0.967 5.087 4.120 -0.000 0.000 0.305 139 V C 1.123 176.757 176.094 -0.767 0.000 1.067 139 V CA 1.012 62.774 62.300 -0.897 0.000 1.044 139 V CB 0.843 31.575 31.823 -1.819 0.000 1.050 139 V HN 2.855 nan 8.190 nan 0.000 0.475 140 G N 1.161 109.587 108.800 -0.623 0.000 2.360 140 G HA2 0.416 4.376 3.960 -0.000 0.000 0.276 140 G HA3 0.416 4.376 3.960 -0.000 0.000 0.276 140 G C -2.270 172.607 174.900 -0.039 0.000 1.256 140 G CA -0.527 44.504 45.100 -0.115 0.000 0.890 140 G HN 0.896 nan 8.290 nan 0.000 0.486 141 W N -0.521 120.717 121.300 -0.104 0.000 3.062 141 W HA 0.796 5.455 4.660 -0.000 0.000 0.336 141 W C -0.032 176.341 176.519 -0.245 0.000 1.224 141 W CA -0.263 56.986 57.345 -0.161 0.000 1.159 141 W CB 2.178 31.562 29.460 -0.128 0.000 1.454 141 W HN 1.022 nan 8.180 nan 0.000 0.569 142 A N 2.503 125.275 122.820 -0.080 0.000 2.331 142 A HA 0.924 5.243 4.320 -0.000 0.000 0.320 142 A C -1.044 176.458 177.584 -0.136 0.000 1.138 142 A CA -0.754 51.046 52.037 -0.395 0.000 0.790 142 A CB 0.514 18.914 19.000 -1.000 0.000 1.206 142 A HN 0.733 nan 8.150 nan 0.000 0.470 143 I N 0.074 120.673 120.570 0.049 0.000 2.802 143 I HA 0.738 4.908 4.170 -0.000 0.000 0.298 143 I C -1.470 174.958 176.117 0.519 0.000 1.176 143 I CA -1.139 60.383 61.300 0.369 0.000 1.025 143 I CB 2.040 40.159 38.000 0.199 0.000 1.243 143 I HN 0.495 nan 8.210 nan 0.000 0.424 144 L N 7.266 128.850 121.223 0.602 0.000 2.272 144 L HA 0.785 5.125 4.340 -0.000 0.000 0.289 144 L C -0.488 176.579 176.870 0.329 0.000 1.032 144 L CA -0.272 54.877 54.840 0.516 0.000 0.810 144 L CB 1.438 43.799 42.059 0.505 0.000 1.205 144 L HN 0.648 nan 8.230 nan 0.000 0.422 145 V N 2.660 122.740 119.914 0.276 0.000 3.074 145 V HA 0.571 4.691 4.120 -0.000 0.000 0.314 145 V C -1.267 174.945 176.094 0.196 0.000 1.117 145 V CA -0.933 61.490 62.300 0.205 0.000 1.014 145 V CB 1.589 33.497 31.823 0.142 0.000 1.057 145 V HN 0.723 nan 8.190 nan 0.000 0.438 146 Y N 1.398 121.743 120.300 0.074 0.000 2.335 146 Y HA 0.555 5.105 4.550 -0.000 0.000 0.339 146 Y C 0.260 176.171 175.900 0.017 0.000 0.987 146 Y CA -0.464 57.662 58.100 0.043 0.000 1.140 146 Y CB 1.323 39.814 38.460 0.051 0.000 1.173 146 Y HN 0.899 nan 8.280 nan 0.000 0.486 147 E N 8.916 128.816 120.200 -0.501 0.000 2.044 147 E HA 0.206 4.556 4.350 -0.000 0.000 0.282 147 E C -2.182 174.197 176.600 -0.368 0.000 1.031 147 E CA -2.265 53.946 56.400 -0.315 0.000 0.824 147 E CB 1.447 30.987 29.700 -0.267 0.000 1.076 147 E HN 0.540 nan 8.360 nan 0.000 0.395 148 P HA -0.203 nan 4.420 nan 0.000 0.212 148 P C 1.536 178.827 177.300 -0.015 0.000 1.178 148 P CA 0.599 63.712 63.100 0.022 0.000 0.915 148 P CB 0.082 31.826 31.700 0.074 0.000 0.788 149 L N -0.581 120.628 121.223 -0.024 0.000 2.123 149 L HA -0.212 4.128 4.340 -0.000 0.000 0.217 149 L C 1.349 178.203 176.870 -0.026 0.000 1.081 149 L CA 2.152 56.981 54.840 -0.018 0.000 0.772 149 L CB -0.833 41.212 42.059 -0.022 0.000 0.890 149 L HN -0.010 nan 8.230 nan 0.000 0.437 150 E N -0.609 119.548 120.200 -0.071 0.000 2.714 150 E HA 0.138 4.488 4.350 -0.000 0.000 0.219 150 E C -0.588 175.960 176.600 -0.087 0.000 0.979 150 E CA -0.047 56.318 56.400 -0.059 0.000 1.092 150 E CB 0.255 29.917 29.700 -0.063 0.000 1.049 150 E HN 0.511 nan 8.360 nan 0.000 0.487 151 E N 1.785 121.890 120.200 -0.158 0.000 2.912 151 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 151 E C -0.189 176.215 176.600 -0.327 0.000 1.990 151 E CA 0.742 57.011 56.400 -0.218 0.000 0.758 151 E CB -1.079 28.720 29.700 0.165 0.000 1.013 151 E HN 0.347 nan 8.360 nan 0.000 0.334 152 Q N 0.969 120.264 119.800 -0.841 0.000 2.686 152 Q HA 0.426 4.766 4.340 -0.000 0.000 0.266 152 Q C -1.413 174.023 176.000 -0.939 0.000 0.965 152 Q CA -1.011 54.051 55.803 -1.234 0.000 0.894 152 Q CB 0.781 28.825 28.738 -1.157 0.000 1.583 152 Q HN 0.293 nan 8.270 nan 0.000 0.405 153 L N 2.388 123.152 121.223 -0.765 0.000 2.371 153 L HA 0.559 4.899 4.340 -0.000 0.000 0.272 153 L C -0.397 176.471 176.870 -0.004 0.000 1.124 153 L CA -0.424 54.380 54.840 -0.060 0.000 0.816 153 L CB 0.563 42.856 42.059 0.389 0.000 1.129 153 L HN 0.544 nan 8.230 nan 0.000 0.448 154 L N 3.843 125.147 121.223 0.135 0.000 2.409 154 L HA 0.545 4.885 4.340 -0.000 0.000 0.262 154 L C -0.654 176.406 176.870 0.317 0.000 0.992 154 L CA -0.595 54.337 54.840 0.154 0.000 0.817 154 L CB 2.862 44.930 42.059 0.015 0.000 1.350 154 L HN 0.475 nan 8.230 nan 0.000 0.411 155 I N 3.375 124.156 120.570 0.351 0.000 2.359 155 I HA 0.430 4.599 4.170 -0.000 0.000 0.294 155 I C -0.634 175.585 176.117 0.169 0.000 0.987 155 I CA -0.416 61.105 61.300 0.367 0.000 1.225 155 I CB 1.475 39.738 38.000 0.438 0.000 1.366 155 I HN 0.313 nan 8.210 nan 0.000 0.466 156 L N 6.070 127.366 121.223 0.121 0.000 2.381 156 L HA 0.458 4.797 4.340 -0.000 0.000 0.268 156 L C -0.470 176.380 176.870 -0.033 0.000 0.997 156 L CA -0.725 54.135 54.840 0.032 0.000 0.818 156 L CB 2.151 44.230 42.059 0.033 0.000 1.310 156 L HN 0.532 nan 8.230 nan 0.000 0.416 157 Q N 2.957 122.719 119.800 -0.064 0.000 2.278 157 Q HA 0.495 4.835 4.340 -0.000 0.000 0.257 157 Q C -1.036 174.903 176.000 -0.101 0.000 0.928 157 Q CA -0.658 55.089 55.803 -0.093 0.000 0.932 157 Q CB 2.282 30.964 28.738 -0.094 0.000 1.221 157 Q HN 0.324 nan 8.270 nan 0.000 0.434 158 I N 2.611 123.131 120.570 -0.082 0.000 2.404 158 I HA 0.298 4.467 4.170 -0.000 0.000 0.293 158 I C 0.020 176.119 176.117 -0.030 0.000 0.992 158 I CA -0.486 60.744 61.300 -0.117 0.000 1.149 158 I CB 1.680 39.582 38.000 -0.163 0.000 1.315 158 I HN 0.594 nan 8.210 nan 0.000 0.446 159 E N 5.679 125.841 120.200 -0.062 0.000 2.231 159 E HA 0.360 4.709 4.350 -0.000 0.000 0.277 159 E C -0.016 176.586 176.600 0.003 0.000 0.999 159 E CA -0.403 55.956 56.400 -0.068 0.000 0.827 159 E CB 1.236 30.886 29.700 -0.084 0.000 1.101 159 E HN 0.395 nan 8.360 nan 0.000 0.393 160 K N 0.765 121.125 120.400 -0.067 0.000 1.779 160 K HA -0.362 3.958 4.320 -0.000 0.000 0.128 160 K C 0.711 177.563 176.600 0.419 0.000 1.288 160 K CA 1.960 58.302 56.287 0.092 0.000 0.398 160 K CB -0.705 31.926 32.500 0.218 0.000 0.609 160 K HN 0.757 nan 8.250 nan 0.000 0.874 161 H N 0.104 119.453 119.070 0.465 0.000 3.017 161 H HA 0.109 4.665 4.556 -0.000 0.000 0.255 161 H C 1.171 176.538 175.328 0.065 0.000 0.990 161 H CA 0.452 56.607 56.048 0.177 0.000 1.205 161 H CB 0.279 29.877 29.762 -0.274 0.000 1.460 161 H HN 0.475 nan 8.280 nan 0.000 0.478 162 N N 0.580 119.415 118.700 0.224 0.000 2.170 162 N HA 0.067 4.807 4.740 -0.000 0.000 0.222 162 N C -0.144 175.437 175.510 0.119 0.000 1.218 162 N CA -0.002 53.185 53.050 0.228 0.000 0.889 162 N CB 0.641 39.246 38.487 0.197 0.000 1.083 162 N HN 0.190 nan 8.380 nan 0.000 0.520 166 A N 1.436 124.334 122.820 0.130 0.000 2.269 166 A HA 0.640 4.960 4.320 -0.000 0.000 0.302 166 A C 0.514 178.129 177.584 0.051 0.000 1.266 166 A CA 0.129 52.203 52.037 0.061 0.000 0.894 166 A CB 0.030 19.054 19.000 0.039 0.000 1.147 166 A HN 0.725 nan 8.150 nan 0.000 0.537 167 A N 3.280 126.122 122.820 0.035 0.000 2.546 167 A HA 0.404 4.724 4.320 -0.000 0.000 0.243 167 A C 0.837 178.430 177.584 0.014 0.000 1.063 167 A CA 0.815 52.865 52.037 0.022 0.000 0.757 167 A CB -0.258 18.753 19.000 0.019 0.000 0.991 167 A HN 1.074 nan 8.150 nan 0.000 0.503 168 D N -0.953 119.452 120.400 0.009 0.000 2.394 168 D HA -0.202 4.438 4.640 -0.000 0.000 0.169 168 D C 0.629 176.944 176.300 0.025 0.000 1.214 168 D CA 2.094 56.103 54.000 0.014 0.000 1.131 168 D CB -1.821 38.991 40.800 0.019 0.000 1.157 168 D HN 1.285 nan 8.370 nan 0.000 0.455 169 A N 0.457 123.292 122.820 0.025 0.000 2.466 169 A HA 0.324 4.643 4.320 -0.000 0.000 0.238 169 A C 0.507 178.125 177.584 0.056 0.000 1.074 169 A CA 0.393 52.455 52.037 0.043 0.000 0.774 169 A CB 0.405 19.426 19.000 0.036 0.000 1.015 169 A HN 0.036 nan 8.150 nan 0.000 0.498 170 Q N 1.001 120.864 119.800 0.104 0.000 2.314 170 Q HA 0.379 4.719 4.340 -0.000 0.000 0.259 170 Q C -0.696 175.370 176.000 0.109 0.000 0.951 170 Q CA -0.482 55.380 55.803 0.098 0.000 0.909 170 Q CB 1.488 30.300 28.738 0.123 0.000 1.236 170 Q HN 0.436 nan 8.270 nan 0.000 0.444 171 V N 5.246 125.197 119.914 0.061 0.000 2.439 171 V HA 0.050 4.169 4.120 -0.000 0.000 0.271 171 V C 1.452 177.600 176.094 0.090 0.000 1.040 171 V CA 0.296 62.641 62.300 0.074 0.000 1.002 171 V CB 0.106 31.932 31.823 0.005 0.000 1.000 171 V HN 0.711 nan 8.190 nan 0.000 0.477 172 L N 4.763 126.069 121.223 0.139 0.000 2.316 172 L HA 0.352 4.691 4.340 -0.000 0.000 0.207 172 L C 0.228 177.171 176.870 0.122 0.000 1.070 172 L CA 0.657 55.575 54.840 0.130 0.000 0.820 172 L CB 0.155 42.312 42.059 0.163 0.000 0.992 172 L HN 0.464 nan 8.230 nan 0.000 0.466 173 L N 0.029 121.355 121.223 0.173 0.000 2.493 173 L HA 0.791 5.130 4.340 -0.000 0.000 0.265 173 L C -1.238 175.827 176.870 0.325 0.000 0.954 173 L CA -0.444 54.504 54.840 0.180 0.000 0.844 173 L CB 1.793 43.901 42.059 0.082 0.000 1.302 173 L HN -0.058 nan 8.230 nan 0.000 0.405 174 A N 4.146 127.196 122.820 0.383 0.000 2.401 174 A HA 0.850 5.170 4.320 -0.000 0.000 0.310 174 A C -2.016 175.888 177.584 0.535 0.000 1.075 174 A CA -0.500 51.815 52.037 0.463 0.000 0.746 174 A CB 1.657 20.823 19.000 0.277 0.000 1.277 174 A HN 0.838 nan 8.150 nan 0.000 0.425 175 L N 1.712 123.108 121.223 0.288 0.000 2.406 175 L HA 0.501 4.841 4.340 -0.000 0.000 0.270 175 L C -1.065 175.517 176.870 -0.480 0.000 0.982 175 L CA -0.354 54.312 54.840 -0.291 0.000 0.843 175 L CB 1.547 43.094 42.059 -0.854 0.000 1.225 175 L HN 0.676 nan 8.230 nan 0.000 0.412 176 D N 3.528 123.292 120.400 -1.059 0.000 2.339 176 D HA 0.197 4.837 4.640 -0.000 0.000 0.256 176 D C 0.610 176.520 176.300 -0.650 0.000 1.214 176 D CA 0.133 53.179 54.000 -1.591 0.000 0.877 176 D CB 1.248 40.783 40.800 -2.109 0.000 1.111 176 D HN 0.430 nan 8.370 nan 0.000 0.478 177 V N 1.727 121.344 119.914 -0.494 0.000 3.043 177 V HA 0.376 4.495 4.120 -0.000 0.000 0.357 177 V C 0.221 176.273 176.094 -0.070 0.000 1.372 177 V CA -1.058 61.156 62.300 -0.143 0.000 1.214 177 V CB -1.106 30.617 31.823 -0.166 0.000 1.224 177 V HN 0.258 nan 8.190 nan 0.000 0.507 178 W N 1.345 122.308 121.300 -0.561 0.000 2.137 178 W HA 0.358 5.018 4.660 -0.000 0.000 0.344 178 W C 1.632 177.733 176.519 -0.697 0.000 1.286 178 W CA 0.009 56.969 57.345 -0.642 0.000 1.240 178 W CB 0.530 29.379 29.460 -1.018 0.000 1.141 178 W HN 0.238 nan 8.180 nan 0.000 0.579 179 E N 0.139 120.059 120.200 -0.467 0.000 2.153 179 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 179 E C 1.776 177.986 176.600 -0.650 0.000 0.988 179 E CA 1.414 57.380 56.400 -0.723 0.000 0.811 179 E CB -0.259 29.165 29.700 -0.460 0.000 0.746 179 E HN 0.591 nan 8.360 nan 0.000 0.466 180 H N -1.043 117.811 119.070 -0.361 0.000 2.563 180 H HA 0.252 4.808 4.556 -0.000 0.000 0.272 180 H C 1.376 176.403 175.328 -0.501 0.000 1.005 180 H CA 0.636 56.448 56.048 -0.393 0.000 1.171 180 H CB 0.122 29.507 29.762 -0.629 0.000 1.351 180 H HN 0.078 nan 8.280 nan 0.000 0.602 181 A N 0.539 123.002 122.820 -0.596 0.000 2.267 181 A HA 0.096 4.416 4.320 -0.000 0.000 0.213 181 A C 1.146 178.494 177.584 -0.392 0.000 1.192 181 A CA 0.263 52.003 52.037 -0.495 0.000 0.851 181 A CB -0.259 18.453 19.000 -0.481 0.000 0.881 181 A HN 0.667 nan 8.150 nan 0.000 0.494 182 Y N -7.328 112.737 120.300 -0.393 0.000 2.580 182 Y HA 0.273 4.823 4.550 -0.000 0.000 0.290 182 Y C 1.397 177.304 175.900 0.011 0.000 0.981 182 Y CA -0.506 57.394 58.100 -0.333 0.000 1.120 182 Y CB -0.322 37.604 38.460 -0.889 0.000 1.415 182 Y HN -0.044 nan 8.280 nan 0.000 0.588 183 Y N 1.952 121.963 120.300 -0.482 0.000 2.053 183 Y HA -0.268 4.282 4.550 -0.000 0.000 0.277 183 Y C 2.318 178.218 175.900 0.000 0.000 1.159 183 Y CA 2.802 60.778 58.100 -0.205 0.000 1.125 183 Y CB -0.432 37.848 38.460 -0.300 0.000 0.969 183 Y HN 0.220 nan 8.280 nan 0.000 0.492 184 L N -0.267 121.029 121.223 0.121 0.000 2.051 184 L HA -0.361 3.978 4.340 -0.000 0.000 0.214 184 L C 2.567 179.448 176.870 0.019 0.000 1.076 184 L CA 2.195 57.089 54.840 0.089 0.000 0.758 184 L CB -0.531 41.587 42.059 0.099 0.000 0.890 184 L HN 0.413 nan 8.230 nan 0.000 0.433 185 Q N -1.313 118.512 119.800 0.042 0.000 2.134 185 Q HA -0.130 4.210 4.340 -0.000 0.000 0.195 185 Q C 1.625 177.512 176.000 -0.188 0.000 0.958 185 Q CA 1.070 56.833 55.803 -0.066 0.000 0.840 185 Q CB 0.155 28.871 28.738 -0.036 0.000 0.918 185 Q HN 0.490 nan 8.270 nan 0.000 0.467 186 Y N 0.056 120.365 120.300 0.015 0.000 2.467 186 Y HA 0.218 4.768 4.550 -0.000 0.000 0.250 186 Y C 0.414 176.230 175.900 -0.140 0.000 1.155 186 Y CA -0.241 57.868 58.100 0.016 0.000 1.249 186 Y CB 0.617 39.163 38.460 0.144 0.000 1.146 186 Y HN -0.005 nan 8.280 nan 0.000 0.524 187 K N 0.298 120.504 120.400 -0.324 0.000 1.939 187 K HA -0.337 3.983 4.320 -0.000 0.000 0.165 187 K C 1.062 177.222 176.600 -0.734 0.000 1.508 187 K CA 1.766 57.387 56.287 -1.109 0.000 0.525 187 K CB -1.395 30.776 32.500 -0.549 0.000 0.615 187 K HN 0.415 nan 8.250 nan 0.000 0.888 188 N N 1.405 119.936 118.700 -0.281 0.000 2.453 188 N HA -0.140 4.600 4.740 -0.000 0.000 0.183 188 N C 0.057 175.655 175.510 0.147 0.000 1.041 188 N CA 1.360 54.506 53.050 0.160 0.000 0.900 188 N CB -0.222 38.360 38.487 0.158 0.000 0.961 188 N HN 0.478 nan 8.380 nan 0.000 0.443 189 D N 1.619 122.075 120.400 0.094 0.000 2.600 189 D HA 0.044 4.684 4.640 -0.000 0.000 0.226 189 D C 1.166 177.442 176.300 -0.041 0.000 1.119 189 D CA -0.247 53.793 54.000 0.068 0.000 1.051 189 D CB -0.016 40.854 40.800 0.117 0.000 1.106 189 D HN 0.191 nan 8.370 nan 0.000 0.491 190 R N 1.437 121.798 120.500 -0.232 0.000 2.120 190 R HA -0.088 4.252 4.340 -0.000 0.000 0.234 190 R C 1.860 177.936 176.300 -0.373 0.000 1.123 190 R CA 1.309 56.981 56.100 -0.714 0.000 0.975 190 R CB -0.159 29.722 30.300 -0.698 0.000 0.866 190 R HN 0.415 nan 8.270 nan 0.000 0.446 191 G N -0.291 108.397 108.800 -0.187 0.000 2.446 191 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.217 191 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.217 191 G C 1.426 176.278 174.900 -0.080 0.000 1.168 191 G CA 0.912 45.946 45.100 -0.111 0.000 0.771 191 G HN 0.326 nan 8.290 nan 0.000 0.551 192 S N -0.301 115.380 115.700 -0.031 0.000 2.368 192 S HA -0.111 4.359 4.470 -0.000 0.000 0.224 192 S C 1.949 176.471 174.600 -0.131 0.000 1.029 192 S CA 1.194 59.428 58.200 0.057 0.000 0.988 192 S CB -0.419 62.946 63.200 0.274 0.000 0.838 192 S HN 0.553 nan 8.310 nan 0.000 0.462 193 Y N 2.837 122.705 120.300 -0.721 0.000 2.097 193 Y HA -0.190 4.360 4.550 -0.000 0.000 0.282 193 Y C 2.109 177.792 175.900 -0.363 0.000 1.152 193 Y CA 1.211 58.666 58.100 -1.074 0.000 1.136 193 Y CB -0.909 36.896 38.460 -1.092 0.000 0.975 193 Y HN 0.029 nan 8.280 nan 0.000 0.498 194 V N 1.073 120.629 119.914 -0.597 0.000 2.332 194 V HA -0.316 3.803 4.120 -0.000 0.000 0.248 194 V C 2.088 178.147 176.094 -0.060 0.000 1.055 194 V CA 2.303 64.308 62.300 -0.492 0.000 1.038 194 V CB -0.712 30.954 31.823 -0.262 0.000 0.651 194 V HN 0.427 nan 8.190 nan 0.000 0.450 195 D N -0.281 120.155 120.400 0.060 0.000 2.123 195 D HA -0.112 4.527 4.640 -0.000 0.000 0.200 195 D C 2.083 178.551 176.300 0.280 0.000 0.976 195 D CA 0.918 55.077 54.000 0.265 0.000 0.831 195 D CB -0.425 40.469 40.800 0.157 0.000 0.974 195 D HN 0.305 nan 8.370 nan 0.000 0.469 196 N N -0.017 118.786 118.700 0.172 0.000 2.244 196 N HA -0.136 4.604 4.740 -0.000 0.000 0.183 196 N C 1.512 177.077 175.510 0.091 0.000 1.016 196 N CA 0.448 53.631 53.050 0.222 0.000 0.866 196 N CB -0.308 38.440 38.487 0.436 0.000 0.980 196 N HN 0.293 nan 8.380 nan 0.000 0.430 197 W N 0.541 121.718 121.300 -0.206 0.000 2.325 197 W HA -0.181 4.479 4.660 -0.000 0.000 0.299 197 W C 1.150 177.485 176.519 -0.307 0.000 1.215 197 W CA 1.250 58.394 57.345 -0.335 0.000 1.244 197 W CB -0.841 28.229 29.460 -0.651 0.000 1.140 197 W HN 0.119 nan 8.180 nan 0.000 0.523 198 W N 0.594 121.760 121.300 -0.222 0.000 2.560 198 W HA -0.120 4.539 4.660 -0.000 0.000 0.252 198 W C 1.695 177.964 176.519 -0.416 0.000 1.242 198 W CA 1.371 58.481 57.345 -0.390 0.000 1.242 198 W CB -1.023 28.417 29.460 -0.034 0.000 1.136 198 W HN 0.007 nan 8.180 nan 0.000 0.625 199 N N -0.488 117.996 118.700 -0.359 0.000 2.463 199 N HA -0.056 4.684 4.740 -0.000 0.000 0.181 199 N C 1.319 176.527 175.510 -0.504 0.000 1.078 199 N CA 1.059 53.776 53.050 -0.555 0.000 0.902 199 N CB 0.093 37.770 38.487 -1.350 0.000 0.970 199 N HN 0.095 nan 8.380 nan 0.000 0.451 200 V N -3.218 116.380 119.914 -0.525 0.000 3.380 200 V HA 0.303 4.423 4.120 -0.000 0.000 0.307 200 V C 0.352 176.130 176.094 -0.528 0.000 1.434 200 V CA -0.418 61.645 62.300 -0.396 0.000 1.075 200 V CB -0.190 31.480 31.823 -0.255 0.000 0.954 200 V HN -0.202 nan 8.190 nan 0.000 0.444 201 V N 3.099 122.561 119.914 -0.753 0.000 2.450 201 V HA 0.041 4.161 4.120 -0.000 0.000 0.281 201 V C 0.819 176.504 176.094 -0.682 0.000 1.019 201 V CA 0.562 62.298 62.300 -0.940 0.000 1.062 201 V CB -0.011 31.044 31.823 -1.279 0.000 0.979 201 V HN 0.731 nan 8.190 nan 0.000 0.477 202 N N 4.213 122.617 118.700 -0.493 0.000 2.508 202 N HA 0.081 4.821 4.740 -0.000 0.000 0.253 202 N C 0.579 175.937 175.510 -0.253 0.000 1.145 202 N CA -0.431 52.467 53.050 -0.253 0.000 0.973 202 N CB 0.243 38.667 38.487 -0.104 0.000 1.305 202 N HN 0.751 nan 8.380 nan 0.000 0.506 203 W N 1.649 122.904 121.300 -0.075 0.000 2.525 203 W HA -0.094 4.566 4.660 -0.000 0.000 0.259 203 W C 2.109 178.595 176.519 -0.055 0.000 1.253 203 W CA -0.229 57.072 57.345 -0.073 0.000 1.262 203 W CB 0.169 29.565 29.460 -0.107 0.000 1.122 203 W HN 0.569 nan 8.180 nan 0.000 0.607 204 D N 0.662 121.143 120.400 0.136 0.000 2.097 204 D HA -0.218 4.422 4.640 -0.000 0.000 0.197 204 D C 1.492 177.828 176.300 0.061 0.000 0.984 204 D CA 1.771 55.821 54.000 0.083 0.000 0.826 204 D CB -0.256 40.575 40.800 0.052 0.000 0.973 204 D HN 0.139 nan 8.370 nan 0.000 0.460 205 D N -0.451 119.971 120.400 0.036 0.000 2.149 205 D HA -0.139 4.501 4.640 -0.000 0.000 0.198 205 D C 2.189 178.508 176.300 0.033 0.000 0.990 205 D CA 1.108 55.123 54.000 0.025 0.000 0.839 205 D CB 0.136 40.943 40.800 0.011 0.000 0.948 205 D HN 0.044 nan 8.370 nan 0.000 0.460 206 V N 0.178 120.114 119.914 0.037 0.000 2.261 206 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 206 V C 2.403 178.561 176.094 0.106 0.000 1.047 206 V CA 2.063 64.409 62.300 0.077 0.000 1.015 206 V CB -0.730 31.172 31.823 0.132 0.000 0.642 206 V HN 0.256 nan 8.190 nan 0.000 0.446 207 E N 0.530 120.803 120.200 0.121 0.000 2.110 207 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 207 E C 2.313 178.934 176.600 0.035 0.000 0.988 207 E CA 1.416 57.858 56.400 0.071 0.000 0.804 207 E CB -0.221 29.514 29.700 0.058 0.000 0.745 207 E HN 0.428 nan 8.360 nan 0.000 0.458 208 R N -0.123 120.397 120.500 0.035 0.000 2.115 208 R HA -0.023 4.317 4.340 -0.000 0.000 0.230 208 R C 2.432 178.740 176.300 0.012 0.000 1.111 208 R CA 1.342 57.453 56.100 0.018 0.000 0.976 208 R CB -0.202 30.110 30.300 0.021 0.000 0.870 208 R HN 0.213 nan 8.270 nan 0.000 0.445 209 R N 0.256 120.769 120.500 0.023 0.000 2.075 209 R HA -0.041 4.299 4.340 -0.000 0.000 0.226 209 R C 2.279 178.579 176.300 -0.000 0.000 1.114 209 R CA 0.632 56.744 56.100 0.019 0.000 0.972 209 R CB -0.381 29.941 30.300 0.037 0.000 0.869 209 R HN 0.059 nan 8.270 nan 0.000 0.437 210 L N 1.330 122.554 121.223 0.003 0.000 2.083 210 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 210 L C 2.257 179.062 176.870 -0.108 0.000 1.083 210 L CA 1.793 56.605 54.840 -0.047 0.000 0.752 210 L CB -0.486 41.572 42.059 -0.003 0.000 0.899 210 L HN 0.023 nan 8.230 nan 0.000 0.433 211 Q N 0.213 119.977 119.800 -0.060 0.000 2.061 211 Q HA -0.233 4.107 4.340 -0.000 0.000 0.204 211 Q C 2.188 178.142 176.000 -0.076 0.000 0.984 211 Q CA 2.068 57.834 55.803 -0.062 0.000 0.846 211 Q CB -0.142 28.577 28.738 -0.031 0.000 0.902 211 Q HN 0.554 nan 8.270 nan 0.000 0.421 212 K N -0.775 119.590 120.400 -0.059 0.000 2.057 212 K HA -0.024 4.296 4.320 -0.000 0.000 0.206 212 K C 2.048 178.598 176.600 -0.083 0.000 1.050 212 K CA 0.979 57.236 56.287 -0.050 0.000 0.935 212 K CB -0.230 32.256 32.500 -0.023 0.000 0.715 212 K HN 0.230 nan 8.250 nan 0.000 0.439 213 A N 1.824 124.564 122.820 -0.132 0.000 1.902 213 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 213 A C 2.162 179.493 177.584 -0.422 0.000 1.181 213 A CA 1.274 53.175 52.037 -0.227 0.000 0.623 213 A CB -0.711 18.119 19.000 -0.284 0.000 0.818 213 A HN 0.155 nan 8.150 nan 0.000 0.443 214 L N -0.148 120.804 121.223 -0.450 0.000 2.083 214 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 214 L C 1.588 178.375 176.870 -0.140 0.000 1.083 214 L CA 1.081 55.704 54.840 -0.362 0.000 0.752 214 L CB -0.589 41.339 42.059 -0.218 0.000 0.899 214 L HN 0.383 nan 8.230 nan 0.000 0.433 215 N N 0.275 118.917 118.700 -0.097 0.000 2.521 215 N HA 0.000 4.740 4.740 -0.000 0.000 0.188 215 N C 1.287 176.790 175.510 -0.011 0.000 1.146 215 N CA 1.019 54.046 53.050 -0.037 0.000 0.893 215 N CB 0.428 38.898 38.487 -0.029 0.000 0.975 215 N HN 0.415 nan 8.380 nan 0.000 0.451 216 G N 0.805 109.600 108.800 -0.009 0.000 2.149 216 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.235 216 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.235 216 G C -0.193 174.723 174.900 0.026 0.000 1.018 216 G CA -0.128 44.993 45.100 0.034 0.000 0.728 216 G HN 0.391 nan 8.290 nan 0.000 0.508 217 Q N -1.075 118.729 119.800 0.007 0.000 2.240 217 Q HA 0.728 5.068 4.340 -0.000 0.000 0.260 217 Q C 0.373 176.382 176.000 0.016 0.000 1.018 217 Q CA -1.077 54.732 55.803 0.010 0.000 0.898 217 Q CB 1.675 30.412 28.738 -0.001 0.000 1.301 217 Q HN 0.354 nan 8.270 nan 0.000 0.469 218 I N 1.405 121.985 120.570 0.017 0.000 2.396 218 I HA 0.126 4.296 4.170 -0.000 0.000 0.289 218 I C 0.219 176.343 176.117 0.012 0.000 1.056 218 I CA -0.161 61.150 61.300 0.018 0.000 1.365 218 I CB 1.049 39.058 38.000 0.015 0.000 1.407 218 I HN 0.670 nan 8.210 nan 0.000 0.509 219 A N 8.505 131.334 122.820 0.014 0.000 3.029 219 A HA 0.477 4.797 4.320 -0.000 0.000 0.251 219 A C -0.004 177.585 177.584 0.009 0.000 1.749 219 A CA 0.190 52.234 52.037 0.011 0.000 1.386 219 A CB -0.775 18.238 19.000 0.021 0.000 1.043 219 A HN 0.654 nan 8.150 nan 0.000 0.638 220 L N -1.072 120.157 121.223 0.009 0.000 2.303 220 L HA 0.471 4.811 4.340 -0.000 0.000 0.256 220 L C -0.157 176.722 176.870 0.016 0.000 1.034 220 L CA -1.419 53.427 54.840 0.011 0.000 0.832 220 L CB 1.509 43.573 42.059 0.009 0.000 1.403 220 L HN 0.460 nan 8.230 nan 0.000 0.419 221 K N 2.282 122.695 120.400 0.021 0.000 4.007 221 K HA -0.168 4.152 4.320 -0.000 0.000 0.279 221 K C -1.144 175.466 176.600 0.017 0.000 0.919 221 K CA 0.127 56.427 56.287 0.022 0.000 0.800 221 K CB -1.066 31.447 32.500 0.021 0.000 1.572 221 K HN 0.413 nan 8.250 nan 0.000 0.443 222 L N 0.000 121.234 121.223 0.019 0.000 2.949 222 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 222 L CA 0.000 54.849 54.840 0.016 0.000 0.813 222 L CB 0.000 42.066 42.059 0.011 0.000 0.961 222 L HN 0.000 nan 8.230 nan 0.000 0.502