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 1cz8_1_X DATA FIRST_RESID 1 DATA SEQUENCE DIQLTQSPSS LSASVGDRVT ITcSASQDIS NYLNWYQQKP GKAPKVLIYF DATA SEQUENCE TSSLHSGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcQQ YSTVPWTFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.324 176.300 0.039 0.000 2.045 1 D CA 0.000 54.018 54.000 0.030 0.000 0.868 1 D CB 0.000 40.818 40.800 0.030 0.000 0.688 2 I N 1.594 122.193 120.570 0.049 0.000 2.416 2 I HA 0.135 4.305 4.170 -0.000 0.000 0.288 2 I C 0.388 176.533 176.117 0.047 0.000 1.051 2 I CA -0.183 61.145 61.300 0.048 0.000 1.375 2 I CB 0.839 38.868 38.000 0.049 0.000 1.407 2 I HN 0.135 nan 8.210 nan 0.000 0.516 3 Q N 5.817 125.646 119.800 0.048 0.000 2.256 3 Q HA 0.545 4.885 4.340 -0.000 0.000 0.254 3 Q C -1.174 174.858 176.000 0.054 0.000 0.916 3 Q CA -0.187 55.648 55.803 0.054 0.000 0.932 3 Q CB 1.551 30.322 28.738 0.055 0.000 1.207 3 Q HN 0.509 nan 8.270 nan 0.000 0.426 4 L N 2.639 123.898 121.223 0.061 0.000 2.333 4 L HA 0.560 4.900 4.340 -0.000 0.000 0.280 4 L C -0.679 176.244 176.870 0.088 0.000 1.004 4 L CA -0.586 54.289 54.840 0.057 0.000 0.820 4 L CB 1.999 44.073 42.059 0.026 0.000 1.247 4 L HN 0.575 nan 8.230 nan 0.000 0.416 5 T N 2.633 117.244 114.554 0.096 0.000 2.809 5 T HA 0.378 4.728 4.350 -0.000 0.000 0.284 5 T C -0.425 174.355 174.700 0.134 0.000 0.992 5 T CA -0.630 61.535 62.100 0.108 0.000 0.957 5 T CB 1.580 70.504 68.868 0.093 0.000 0.942 5 T HN 0.458 nan 8.240 nan 0.000 0.439 6 Q N 1.690 121.580 119.800 0.151 0.000 2.222 6 Q HA 0.714 5.054 4.340 -0.000 0.000 0.252 6 Q C -0.323 175.767 176.000 0.150 0.000 0.926 6 Q CA -0.932 54.986 55.803 0.191 0.000 0.899 6 Q CB 1.761 30.635 28.738 0.227 0.000 1.250 6 Q HN 0.740 nan 8.270 nan 0.000 0.441 7 S N 0.721 116.513 115.700 0.153 0.000 2.572 7 S HA 0.617 5.087 4.470 -0.000 0.000 0.274 7 S C -2.853 171.802 174.600 0.091 0.000 1.150 7 S CA -1.297 56.968 58.200 0.107 0.000 0.944 7 S CB 2.144 65.398 63.200 0.091 0.000 1.071 7 S HN 0.338 nan 8.310 nan 0.000 0.479 8 P HA 0.413 nan 4.420 nan 0.000 0.282 8 P C 0.536 177.882 177.300 0.077 0.000 1.287 8 P CA -0.523 62.617 63.100 0.067 0.000 0.792 8 P CB 0.900 32.633 31.700 0.054 0.000 1.163 9 S N -1.174 114.568 115.700 0.070 0.000 2.406 9 S HA 0.023 4.493 4.470 -0.000 0.000 0.228 9 S C 0.940 175.580 174.600 0.066 0.000 1.020 9 S CA 0.991 59.232 58.200 0.067 0.000 0.965 9 S CB -0.316 62.920 63.200 0.061 0.000 0.798 9 S HN 0.753 nan 8.310 nan 0.000 0.488 10 S N -0.024 115.718 115.700 0.070 0.000 2.570 10 S HA 0.755 5.225 4.470 -0.000 0.000 0.270 10 S C -1.274 173.375 174.600 0.082 0.000 1.149 10 S CA -1.134 57.115 58.200 0.083 0.000 0.837 10 S CB 1.915 65.166 63.200 0.084 0.000 1.124 10 S HN 0.325 nan 8.310 nan 0.000 0.465 11 L N -2.131 119.152 121.223 0.100 0.000 2.622 11 L HA 0.969 5.309 4.340 -0.000 0.000 0.258 11 L C -0.921 176.020 176.870 0.117 0.000 0.996 11 L CA -0.649 54.244 54.840 0.089 0.000 0.858 11 L CB 1.621 43.718 42.059 0.064 0.000 1.449 11 L HN 0.645 nan 8.230 nan 0.000 0.411 12 S N 0.239 116.003 115.700 0.106 0.000 2.532 12 S HA 0.978 5.448 4.470 -0.000 0.000 0.299 12 S C -0.798 173.856 174.600 0.091 0.000 1.105 12 S CA 0.116 58.392 58.200 0.128 0.000 1.018 12 S CB 1.559 64.848 63.200 0.148 0.000 1.021 12 S HN 1.203 nan 8.310 nan 0.000 0.483 13 A N 2.526 125.395 122.820 0.081 0.000 2.594 13 A HA 0.800 5.120 4.320 -0.000 0.000 0.295 13 A C -0.686 176.912 177.584 0.025 0.000 1.071 13 A CA -0.643 51.419 52.037 0.042 0.000 0.685 13 A CB 1.519 20.533 19.000 0.022 0.000 1.285 13 A HN 0.600 nan 8.150 nan 0.000 0.405 14 S N -0.077 115.625 115.700 0.002 0.000 2.585 14 S HA 0.463 4.933 4.470 -0.000 0.000 0.277 14 S C 0.296 174.879 174.600 -0.029 0.000 1.241 14 S CA -0.485 57.702 58.200 -0.021 0.000 1.041 14 S CB 1.370 64.556 63.200 -0.024 0.000 0.987 14 S HN 0.790 nan 8.310 nan 0.000 0.512 15 V N 2.841 122.731 119.914 -0.040 0.000 2.681 15 V HA 0.232 4.352 4.120 -0.000 0.000 0.306 15 V C 1.516 177.586 176.094 -0.041 0.000 1.077 15 V CA 2.058 64.335 62.300 -0.039 0.000 1.224 15 V CB -0.032 31.764 31.823 -0.045 0.000 0.879 15 V HN 1.289 nan 8.190 nan 0.000 0.494 16 G N 3.805 112.576 108.800 -0.047 0.000 2.258 16 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.233 16 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.233 16 G C 0.086 174.953 174.900 -0.055 0.000 1.006 16 G CA 0.106 45.175 45.100 -0.051 0.000 0.620 16 G HN 0.669 nan 8.290 nan 0.000 0.511 17 D N 0.141 120.511 120.400 -0.050 0.000 2.352 17 D HA 0.442 5.082 4.640 -0.000 0.000 0.238 17 D C 0.845 177.102 176.300 -0.072 0.000 1.286 17 D CA 0.117 54.087 54.000 -0.050 0.000 0.923 17 D CB 0.324 41.102 40.800 -0.036 0.000 1.146 17 D HN 0.330 nan 8.370 nan 0.000 0.471 18 R N 0.471 120.929 120.500 -0.071 0.000 2.320 18 R HA 0.398 4.738 4.340 -0.000 0.000 0.319 18 R C -1.355 174.890 176.300 -0.091 0.000 0.969 18 R CA -0.586 55.458 56.100 -0.093 0.000 0.857 18 R CB 0.785 31.035 30.300 -0.083 0.000 1.160 18 R HN 0.114 nan 8.270 nan 0.000 0.491 19 V N 3.447 123.290 119.914 -0.118 0.000 2.439 19 V HA 0.327 4.447 4.120 -0.000 0.000 0.282 19 V C 0.330 176.333 176.094 -0.151 0.000 1.039 19 V CA -0.383 61.846 62.300 -0.119 0.000 0.913 19 V CB 1.680 33.426 31.823 -0.129 0.000 0.983 19 V HN 0.839 nan 8.190 nan 0.000 0.460 20 T N 3.726 118.206 114.554 -0.123 0.000 2.824 20 T HA 0.788 5.138 4.350 -0.000 0.000 0.282 20 T C -0.920 173.704 174.700 -0.127 0.000 0.993 20 T CA -0.498 61.519 62.100 -0.139 0.000 0.967 20 T CB 1.125 69.937 68.868 -0.093 0.000 0.960 20 T HN 0.312 nan 8.240 nan 0.000 0.441 21 I N 2.472 122.926 120.570 -0.193 0.000 2.509 21 I HA 0.461 4.631 4.170 -0.000 0.000 0.293 21 I C 0.278 176.368 176.117 -0.045 0.000 1.020 21 I CA -0.615 60.609 61.300 -0.128 0.000 1.088 21 I CB 2.547 40.423 38.000 -0.206 0.000 1.267 21 I HN 0.650 nan 8.210 nan 0.000 0.430 22 T N 4.721 119.353 114.554 0.129 0.000 2.823 22 T HA 0.356 4.706 4.350 -0.000 0.000 0.279 22 T C -1.283 173.666 174.700 0.415 0.000 0.998 22 T CA -0.292 61.962 62.100 0.257 0.000 0.994 22 T CB 1.036 69.995 68.868 0.151 0.000 0.960 22 T HN 0.633 nan 8.240 nan 0.000 0.448 23 c N 4.540 123.454 118.600 0.524 0.000 2.340 23 c HA 0.813 5.383 4.570 -0.000 0.000 0.323 23 c C 0.077 174.340 174.090 0.289 0.000 1.260 23 c CA -0.617 55.922 56.329 0.351 0.000 1.464 23 c CB -0.547 42.021 42.510 0.095 0.000 2.156 23 c HN 0.895 nan 8.230 nan 0.000 0.476 24 S N 5.306 121.125 115.700 0.197 0.000 2.498 24 S HA 0.796 5.266 4.470 -0.000 0.000 0.317 24 S C -0.320 174.360 174.600 0.134 0.000 1.090 24 S CA -0.274 58.031 58.200 0.174 0.000 1.089 24 S CB 1.438 64.713 63.200 0.126 0.000 0.997 24 S HN 1.399 nan 8.310 nan 0.000 0.470 25 A N 2.965 125.875 122.820 0.150 0.000 2.327 25 A HA 0.582 4.902 4.320 -0.000 0.000 0.283 25 A C 1.243 178.878 177.584 0.085 0.000 1.127 25 A CA -0.237 51.861 52.037 0.102 0.000 0.810 25 A CB 0.384 19.451 19.000 0.111 0.000 1.066 25 A HN 1.648 nan 8.150 nan 0.000 0.492 26 S N 0.699 116.439 115.700 0.065 0.000 2.595 26 S HA 0.030 4.500 4.470 -0.000 0.000 0.235 26 S C 0.514 175.146 174.600 0.053 0.000 0.974 26 S CA 0.936 59.169 58.200 0.056 0.000 0.942 26 S CB -0.581 62.648 63.200 0.049 0.000 0.766 26 S HN 1.061 nan 8.310 nan 0.000 0.536 27 Q N -0.590 119.246 119.800 0.060 0.000 2.647 27 Q HA 0.262 4.602 4.340 -0.000 0.000 0.283 27 Q C -2.062 173.981 176.000 0.072 0.000 0.943 27 Q CA -0.939 54.898 55.803 0.057 0.000 0.813 27 Q CB 0.332 29.099 28.738 0.049 0.000 1.477 27 Q HN 0.074 nan 8.270 nan 0.000 0.393 28 D N 1.940 122.379 120.400 0.066 0.000 2.488 28 D HA 0.091 4.731 4.640 -0.000 0.000 0.238 28 D C 0.487 176.842 176.300 0.092 0.000 1.138 28 D CA 0.462 54.510 54.000 0.079 0.000 0.873 28 D CB 0.564 41.397 40.800 0.055 0.000 1.183 28 D HN 0.584 nan 8.370 nan 0.000 0.458 29 I N -0.352 120.289 120.570 0.119 0.000 3.817 29 I HA 0.178 4.348 4.170 -0.000 0.000 0.322 29 I C 0.537 176.685 176.117 0.053 0.000 1.512 29 I CA -0.731 60.628 61.300 0.098 0.000 1.066 29 I CB 0.075 38.092 38.000 0.028 0.000 1.336 29 I HN 0.229 nan 8.210 nan 0.000 0.539 30 S N 2.231 117.953 115.700 0.037 0.000 3.736 30 S HA -0.335 4.135 4.470 -0.000 0.000 0.627 30 S C 0.615 175.194 174.600 -0.035 0.000 2.426 30 S CA 1.916 60.057 58.200 -0.097 0.000 4.022 30 S CB -0.964 62.007 63.200 -0.381 0.000 0.237 30 S HN 0.789 nan 8.310 nan 0.000 0.967 31 N N 0.850 119.379 118.700 -0.285 0.000 2.279 31 N HA 0.308 5.048 4.740 -0.000 0.000 0.226 31 N C -0.712 174.719 175.510 -0.132 0.000 1.126 31 N CA 0.072 53.064 53.050 -0.096 0.000 0.846 31 N CB 0.093 38.402 38.487 -0.296 0.000 1.050 31 N HN 0.473 nan 8.380 nan 0.000 0.502 32 Y N 0.720 120.918 120.300 -0.171 0.000 2.830 32 Y HA 0.292 4.842 4.550 -0.000 0.000 0.371 32 Y C -0.211 175.307 175.900 -0.636 0.000 1.246 32 Y CA -0.641 56.982 58.100 -0.796 0.000 1.890 32 Y CB 0.035 37.734 38.460 -1.267 0.000 1.995 32 Y HN 0.058 nan 8.280 nan 0.000 0.430 33 L N 1.707 122.810 121.223 -0.200 0.000 2.408 33 L HA 0.561 4.900 4.340 -0.000 0.000 0.268 33 L C -1.297 175.491 176.870 -0.137 0.000 0.986 33 L CA -0.503 54.114 54.840 -0.373 0.000 0.820 33 L CB 1.476 42.907 42.059 -1.046 0.000 1.303 33 L HN 0.217 nan 8.230 nan 0.000 0.411 34 N N 2.723 121.301 118.700 -0.205 0.000 2.381 34 N HA 0.527 5.267 4.740 -0.000 0.000 0.294 34 N C -1.866 173.447 175.510 -0.327 0.000 1.216 34 N CA -0.311 52.637 53.050 -0.169 0.000 0.803 34 N CB 1.757 40.143 38.487 -0.169 0.000 1.372 34 N HN 0.499 nan 8.380 nan 0.000 0.500 35 W N 0.372 121.578 121.300 -0.157 0.000 2.915 35 W HA 0.489 5.149 4.660 -0.000 0.000 0.337 35 W C -0.856 175.548 176.519 -0.192 0.000 1.102 35 W CA -0.486 56.854 57.345 -0.007 0.000 1.224 35 W CB 1.135 30.622 29.460 0.046 0.000 1.416 35 W HN 0.377 nan 8.180 nan 0.000 0.503 36 Y N 0.833 121.401 120.300 0.446 0.000 2.570 36 Y HA 0.456 5.006 4.550 -0.000 0.000 0.345 36 Y C -0.225 175.815 175.900 0.233 0.000 1.014 36 Y CA -1.354 56.910 58.100 0.272 0.000 1.063 36 Y CB 2.316 40.919 38.460 0.239 0.000 1.272 36 Y HN 0.270 nan 8.280 nan 0.000 0.477 37 Q N 2.197 122.108 119.800 0.186 0.000 2.340 37 Q HA 0.388 4.728 4.340 -0.000 0.000 0.268 37 Q C -1.732 174.197 176.000 -0.117 0.000 1.031 37 Q CA -0.835 54.858 55.803 -0.183 0.000 0.804 37 Q CB 2.172 30.761 28.738 -0.247 0.000 1.286 37 Q HN 0.804 nan 8.270 nan 0.000 0.448 38 Q N 3.548 123.221 119.800 -0.211 0.000 2.304 38 Q HA 0.403 4.743 4.340 -0.000 0.000 0.270 38 Q C -1.506 174.361 176.000 -0.223 0.000 1.035 38 Q CA -0.563 55.168 55.803 -0.120 0.000 0.781 38 Q CB 1.649 30.398 28.738 0.017 0.000 1.261 38 Q HN 0.512 nan 8.270 nan 0.000 0.444 39 K N 3.723 124.021 120.400 -0.170 0.000 2.118 39 K HA 0.495 4.815 4.320 -0.000 0.000 0.254 39 K C -2.516 174.022 176.600 -0.102 0.000 0.961 39 K CA -2.059 54.114 56.287 -0.189 0.000 0.876 39 K CB 1.156 33.592 32.500 -0.107 0.000 1.077 39 K HN 0.441 nan 8.250 nan 0.000 0.440 40 P HA -0.133 nan 4.420 nan 0.000 0.261 40 P C 0.457 177.763 177.300 0.009 0.000 1.165 40 P CA 1.165 64.270 63.100 0.009 0.000 0.759 40 P CB 0.167 31.931 31.700 0.107 0.000 0.772 41 G N 1.506 110.307 108.800 0.001 0.000 2.179 41 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.257 41 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.257 41 G C -0.068 174.824 174.900 -0.015 0.000 1.010 41 G CA 0.388 45.486 45.100 -0.003 0.000 0.736 41 G HN 0.574 nan 8.290 nan 0.000 0.513 42 K N -0.788 119.596 120.400 -0.027 0.000 2.480 42 K HA 0.781 5.101 4.320 -0.000 0.000 0.258 42 K C 0.363 176.935 176.600 -0.046 0.000 0.990 42 K CA -0.351 55.918 56.287 -0.030 0.000 0.857 42 K CB 1.790 34.276 32.500 -0.024 0.000 1.384 42 K HN 0.630 nan 8.250 nan 0.000 0.446 43 A N 1.949 124.742 122.820 -0.045 0.000 2.425 43 A HA 0.355 4.675 4.320 -0.000 0.000 0.242 43 A C -2.230 175.323 177.584 -0.053 0.000 1.077 43 A CA -0.774 51.226 52.037 -0.063 0.000 0.781 43 A CB -0.623 18.347 19.000 -0.050 0.000 1.020 43 A HN 0.378 nan 8.150 nan 0.000 0.494 44 P HA 0.273 nan 4.420 nan 0.000 0.272 44 P C -0.674 176.674 177.300 0.079 0.000 1.230 44 P CA -0.149 62.939 63.100 -0.019 0.000 0.788 44 P CB 0.446 32.057 31.700 -0.148 0.000 0.949 45 K N 1.389 121.886 120.400 0.160 0.000 2.507 45 K HA 0.350 4.670 4.320 -0.000 0.000 0.252 45 K C -1.059 175.626 176.600 0.141 0.000 0.943 45 K CA -0.971 55.394 56.287 0.129 0.000 0.808 45 K CB 1.747 34.263 32.500 0.027 0.000 1.142 45 K HN 0.211 nan 8.250 nan 0.000 0.426 46 V N 6.969 126.900 119.914 0.027 0.000 2.540 46 V HA -0.002 4.118 4.120 -0.000 0.000 0.297 46 V C 0.674 176.623 176.094 -0.241 0.000 1.024 46 V CA 0.608 62.691 62.300 -0.361 0.000 1.105 46 V CB 0.199 31.717 31.823 -0.509 0.000 0.938 46 V HN 0.879 nan 8.190 nan 0.000 0.482 47 L N 6.499 127.613 121.223 -0.180 0.000 2.347 47 L HA 0.420 4.760 4.340 -0.000 0.000 0.196 47 L C 0.311 177.206 176.870 0.040 0.000 1.072 47 L CA 0.505 55.291 54.840 -0.090 0.000 0.817 47 L CB 0.166 42.129 42.059 -0.160 0.000 1.029 47 L HN 0.470 nan 8.230 nan 0.000 0.478 48 I N -1.061 119.549 120.570 0.067 0.000 2.686 48 I HA 0.281 4.451 4.170 -0.000 0.000 0.295 48 I C -1.318 174.894 176.117 0.159 0.000 1.114 48 I CA -0.865 60.513 61.300 0.130 0.000 1.038 48 I CB 2.373 40.480 38.000 0.180 0.000 1.238 48 I HN -0.053 nan 8.210 nan 0.000 0.420 49 Y N 3.402 123.749 120.300 0.079 0.000 2.576 49 Y HA 0.646 5.196 4.550 -0.000 0.000 0.346 49 Y C -0.119 175.944 175.900 0.271 0.000 1.018 49 Y CA -1.850 56.303 58.100 0.089 0.000 1.050 49 Y CB 0.707 39.171 38.460 0.006 0.000 1.280 49 Y HN 0.508 nan 8.280 nan 0.000 0.474 50 F N 1.985 122.105 119.950 0.283 0.000 3.074 50 F HA -0.336 4.191 4.527 0.000 0.000 0.287 50 F C 0.827 176.666 175.800 0.066 0.000 0.932 50 F CA 1.464 59.603 58.000 0.231 0.000 0.995 50 F CB -1.823 37.315 39.000 0.229 0.000 0.966 50 F HN 1.013 nan 8.300 nan 0.000 0.721 51 T N -2.023 112.600 114.554 0.115 0.000 12.057 51 T HA -0.305 4.045 4.350 -0.000 0.000 0.412 51 T C 1.007 175.754 174.700 0.079 0.000 1.495 51 T CA 2.903 65.060 62.100 0.095 0.000 2.454 51 T CB -1.395 67.521 68.868 0.080 0.000 2.808 51 T HN 1.300 nan 8.240 nan 0.000 0.847 52 S N -1.002 114.650 115.700 -0.081 0.000 2.820 52 S HA 0.446 4.916 4.470 -0.000 0.000 0.265 52 S C 0.104 174.610 174.600 -0.156 0.000 1.043 52 S CA -0.132 58.020 58.200 -0.081 0.000 1.245 52 S CB 0.933 64.076 63.200 -0.094 0.000 1.187 52 S HN 0.391 nan 8.310 nan 0.000 0.673 53 S N 3.364 118.869 115.700 -0.326 0.000 2.481 53 S HA 0.339 4.809 4.470 -0.000 0.000 0.276 53 S C -0.105 174.303 174.600 -0.320 0.000 1.247 53 S CA -0.521 57.399 58.200 -0.467 0.000 1.053 53 S CB 0.570 63.156 63.200 -1.023 0.000 0.925 53 S HN 0.510 nan 8.310 nan 0.000 0.491 54 L N 4.449 125.614 121.223 -0.095 0.000 2.410 54 L HA 0.206 4.546 4.340 -0.000 0.000 0.273 54 L C 0.381 177.337 176.870 0.144 0.000 1.144 54 L CA -0.155 54.710 54.840 0.042 0.000 0.863 54 L CB 0.310 42.400 42.059 0.052 0.000 1.140 54 L HN 0.752 nan 8.230 nan 0.000 0.463 55 H N 3.053 122.203 119.070 0.134 0.000 2.790 55 H HA 0.037 4.593 4.556 -0.000 0.000 0.358 55 H C 0.461 175.860 175.328 0.118 0.000 1.103 55 H CA 0.298 56.465 56.048 0.198 0.000 1.426 55 H CB 0.872 30.718 29.762 0.141 0.000 1.424 55 H HN 0.703 nan 8.280 nan 0.000 0.599 56 S N 2.962 118.440 115.700 -0.370 0.000 2.552 56 S HA 0.208 4.677 4.470 -0.000 0.000 0.289 56 S C 1.453 176.004 174.600 -0.082 0.000 1.304 56 S CA 0.289 58.364 58.200 -0.209 0.000 1.063 56 S CB 0.020 63.061 63.200 -0.265 0.000 0.848 56 S HN 1.351 nan 8.310 nan 0.000 0.499 57 G N 1.614 110.415 108.800 0.003 0.000 2.205 57 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.261 57 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.261 57 G C 0.083 175.039 174.900 0.092 0.000 0.980 57 G CA 0.071 45.201 45.100 0.050 0.000 0.632 57 G HN 1.299 nan 8.290 nan 0.000 0.533 58 V N 2.669 122.652 119.914 0.115 0.000 2.406 58 V HA 0.415 4.535 4.120 -0.000 0.000 0.272 58 V C -1.405 174.798 176.094 0.182 0.000 1.043 58 V CA -1.452 60.933 62.300 0.141 0.000 0.915 58 V CB 1.322 33.225 31.823 0.134 0.000 0.988 58 V HN 0.117 nan 8.190 nan 0.000 0.466 59 P HA -0.036 nan 4.420 nan 0.000 0.261 59 P C 0.906 178.336 177.300 0.217 0.000 1.165 59 P CA 0.420 63.655 63.100 0.225 0.000 0.759 59 P CB 0.415 32.283 31.700 0.281 0.000 0.772 60 S N 3.624 119.384 115.700 0.100 0.000 2.507 60 S HA -0.190 4.280 4.470 -0.000 0.000 0.235 60 S C 1.464 176.067 174.600 0.005 0.000 0.988 60 S CA 0.590 58.826 58.200 0.061 0.000 0.944 60 S CB -0.682 62.533 63.200 0.024 0.000 0.762 60 S HN 0.563 nan 8.310 nan 0.000 0.526 61 R N 0.137 120.595 120.500 -0.070 0.000 2.241 61 R HA 0.072 4.412 4.340 -0.000 0.000 0.224 61 R C -0.398 175.698 176.300 -0.340 0.000 1.101 61 R CA 0.531 56.492 56.100 -0.231 0.000 0.995 61 R CB -0.659 29.440 30.300 -0.335 0.000 0.870 61 R HN 0.363 nan 8.270 nan 0.000 0.463 62 F N 1.960 121.886 119.950 -0.040 0.000 2.420 62 F HA 0.293 4.820 4.527 -0.000 0.000 0.352 62 F C 0.456 176.212 175.800 -0.073 0.000 1.108 62 F CA -0.282 57.678 58.000 -0.066 0.000 1.162 62 F CB 1.557 40.543 39.000 -0.023 0.000 1.118 62 F HN 0.086 nan 8.300 nan 0.000 0.510 63 S N 2.234 117.959 115.700 0.043 0.000 2.546 63 S HA 0.932 5.402 4.470 -0.000 0.000 0.274 63 S C -0.745 173.820 174.600 -0.059 0.000 1.121 63 S CA -0.586 57.611 58.200 -0.005 0.000 0.887 63 S CB 1.855 65.031 63.200 -0.039 0.000 1.094 63 S HN 0.930 nan 8.310 nan 0.000 0.474 64 G N 0.619 109.407 108.800 -0.020 0.000 2.574 64 G HA2 0.798 4.758 3.960 -0.000 0.000 0.299 64 G HA3 0.798 4.758 3.960 -0.000 0.000 0.299 64 G C -0.745 174.194 174.900 0.065 0.000 1.298 64 G CA -0.326 44.779 45.100 0.010 0.000 0.952 64 G HN 1.754 nan 8.290 nan 0.000 0.477 65 S N -1.130 114.643 115.700 0.122 0.000 2.727 65 S HA 0.960 5.430 4.470 -0.000 0.000 0.278 65 S C 0.006 174.673 174.600 0.112 0.000 1.186 65 S CA 0.207 58.452 58.200 0.076 0.000 0.836 65 S CB 1.473 64.670 63.200 -0.005 0.000 1.186 65 S HN 2.698 nan 8.310 nan 0.000 0.499 66 G N -0.223 108.538 108.800 -0.065 0.000 2.353 66 G HA2 0.481 4.441 3.960 -0.000 0.000 0.615 66 G HA3 0.481 4.441 3.960 -0.000 0.000 0.615 66 G C -0.537 173.997 174.900 -0.609 0.000 1.280 66 G CA 0.319 45.209 45.100 -0.350 0.000 1.000 66 G HN 2.581 nan 8.290 nan 0.000 0.516 67 S N -1.663 113.369 115.700 -1.112 0.000 2.622 67 S HA 0.782 5.252 4.470 -0.000 0.000 0.275 67 S C 1.159 175.393 174.600 -0.611 0.000 1.112 67 S CA 0.805 58.547 58.200 -0.763 0.000 0.837 67 S CB 1.047 64.067 63.200 -0.300 0.000 1.082 67 S HN 3.245 nan 8.310 nan 0.000 0.456 68 G N 1.991 110.689 108.800 -0.171 0.000 3.274 68 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.313 68 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.313 68 G C 0.884 175.855 174.900 0.119 0.000 1.295 68 G CA 1.460 46.548 45.100 -0.020 0.000 1.004 68 G HN 2.404 nan 8.290 nan 0.000 0.614 69 T N -2.126 112.440 114.554 0.021 0.000 3.145 69 T HA 0.513 4.863 4.350 -0.000 0.000 0.281 69 T C -0.207 174.557 174.700 0.107 0.000 1.003 69 T CA 0.900 63.081 62.100 0.135 0.000 0.901 69 T CB 0.637 69.548 68.868 0.072 0.000 1.112 69 T HN 0.496 nan 8.240 nan 0.000 0.535 70 D N 0.578 120.878 120.400 -0.167 0.000 2.936 70 D HA 0.537 5.177 4.640 -0.000 0.000 0.238 70 D C -1.440 174.565 176.300 -0.492 0.000 1.248 70 D CA -0.231 53.690 54.000 -0.133 0.000 0.903 70 D CB 1.942 42.670 40.800 -0.119 0.000 1.544 70 D HN 0.173 nan 8.370 nan 0.000 0.543 71 F N -0.075 119.949 119.950 0.125 0.000 2.629 71 F HA 0.536 5.063 4.527 -0.000 0.000 0.316 71 F C 0.322 176.303 175.800 0.302 0.000 1.081 71 F CA -0.550 57.572 58.000 0.204 0.000 0.954 71 F CB 2.449 41.595 39.000 0.243 0.000 1.337 71 F HN -0.084 nan 8.300 nan 0.000 0.474 72 T N 2.278 117.098 114.554 0.442 0.000 2.952 72 T HA 0.557 4.907 4.350 -0.000 0.000 0.305 72 T C -1.823 172.827 174.700 -0.084 0.000 1.064 72 T CA -0.435 61.774 62.100 0.181 0.000 1.008 72 T CB 1.783 70.675 68.868 0.041 0.000 1.078 72 T HN 0.473 nan 8.240 nan 0.000 0.459 73 L N 2.924 123.816 121.223 -0.551 0.000 2.325 73 L HA 0.825 5.165 4.340 -0.000 0.000 0.278 73 L C -0.487 176.113 176.870 -0.451 0.000 1.023 73 L CA 0.241 54.560 54.840 -0.868 0.000 0.811 73 L CB 1.796 42.852 42.059 -1.673 0.000 1.249 73 L HN 0.614 nan 8.230 nan 0.000 0.431 74 T N 6.089 120.458 114.554 -0.309 0.000 2.879 74 T HA 0.583 4.933 4.350 -0.000 0.000 0.290 74 T C -0.548 174.014 174.700 -0.230 0.000 0.993 74 T CA -0.175 61.788 62.100 -0.228 0.000 0.975 74 T CB 0.833 69.607 68.868 -0.156 0.000 0.981 74 T HN 0.433 nan 8.240 nan 0.000 0.439 75 I N 3.150 123.555 120.570 -0.274 0.000 2.330 75 I HA 0.214 4.384 4.170 -0.000 0.000 0.289 75 I C 1.605 177.553 176.117 -0.282 0.000 1.001 75 I CA -0.540 60.525 61.300 -0.393 0.000 1.193 75 I CB 1.798 39.549 38.000 -0.415 0.000 1.345 75 I HN 0.746 nan 8.210 nan 0.000 0.461 76 S N 2.967 118.508 115.700 -0.264 0.000 2.383 76 S HA -0.066 4.404 4.470 -0.000 0.000 0.227 76 S C 0.960 175.466 174.600 -0.156 0.000 1.026 76 S CA 0.393 58.487 58.200 -0.177 0.000 0.981 76 S CB 0.081 63.193 63.200 -0.146 0.000 0.818 76 S HN 0.574 nan 8.310 nan 0.000 0.472 77 S N 0.876 116.465 115.700 -0.183 0.000 2.620 77 S HA 0.489 4.959 4.470 -0.000 0.000 0.244 77 S C -0.831 173.681 174.600 -0.146 0.000 1.192 77 S CA -0.822 57.297 58.200 -0.136 0.000 1.148 77 S CB 0.338 63.474 63.200 -0.107 0.000 1.106 77 S HN 0.389 nan 8.310 nan 0.000 0.474 78 L N 4.787 125.939 121.223 -0.120 0.000 2.578 78 L HA 0.272 4.612 4.340 -0.000 0.000 0.279 78 L C 0.153 176.991 176.870 -0.054 0.000 1.227 78 L CA 1.341 56.128 54.840 -0.088 0.000 0.900 78 L CB 0.379 42.410 42.059 -0.047 0.000 1.144 78 L HN 0.627 nan 8.230 nan 0.000 0.496 79 Q N 6.114 125.898 119.800 -0.027 0.000 2.306 79 Q HA 0.446 4.786 4.340 -0.000 0.000 0.269 79 Q C -1.842 174.179 176.000 0.035 0.000 1.053 79 Q CA -1.916 53.886 55.803 -0.001 0.000 0.879 79 Q CB 0.677 29.421 28.738 0.011 0.000 1.344 79 Q HN 0.354 nan 8.270 nan 0.000 0.464 80 P HA -0.107 nan 4.420 nan 0.000 0.222 80 P C 0.724 178.077 177.300 0.089 0.000 1.153 80 P CA 1.054 64.171 63.100 0.029 0.000 0.798 80 P CB 0.334 32.025 31.700 -0.015 0.000 0.796 81 E N -0.429 119.831 120.200 0.100 0.000 2.494 81 E HA -0.064 4.286 4.350 -0.000 0.000 0.193 81 E C -0.015 176.701 176.600 0.192 0.000 1.074 81 E CA 0.528 57.011 56.400 0.138 0.000 0.867 81 E CB -0.660 29.105 29.700 0.107 0.000 0.924 81 E HN 0.163 nan 8.360 nan 0.000 0.502 82 D N 0.770 121.301 120.400 0.219 0.000 2.328 82 D HA 0.054 4.694 4.640 -0.000 0.000 0.221 82 D C -0.141 176.354 176.300 0.324 0.000 1.072 82 D CA -0.179 54.006 54.000 0.308 0.000 0.850 82 D CB -0.421 40.540 40.800 0.267 0.000 0.922 82 D HN 0.222 nan 8.370 nan 0.000 0.516 83 F N 1.924 121.950 119.950 0.128 0.000 2.504 83 F HA 0.419 4.946 4.527 -0.000 0.000 0.369 83 F C 0.013 175.847 175.800 0.057 0.000 1.082 83 F CA -0.578 57.483 58.000 0.103 0.000 1.216 83 F CB 0.317 39.346 39.000 0.047 0.000 1.108 83 F HN -0.019 nan 8.300 nan 0.000 0.554 84 A N 3.585 126.005 122.820 -0.666 0.000 2.415 84 A HA 0.531 4.851 4.320 -0.000 0.000 0.294 84 A C -1.112 176.113 177.584 -0.599 0.000 1.019 84 A CA -0.809 50.744 52.037 -0.808 0.000 0.603 84 A CB 0.482 19.073 19.000 -0.683 0.000 1.382 84 A HN 0.648 nan 8.150 nan 0.000 0.483 85 T N 1.092 115.308 114.554 -0.563 0.000 2.797 85 T HA 0.641 4.991 4.350 -0.000 0.000 0.279 85 T C -1.403 172.970 174.700 -0.546 0.000 0.991 85 T CA 0.265 62.120 62.100 -0.408 0.000 0.979 85 T CB 0.228 68.897 68.868 -0.332 0.000 0.943 85 T HN 0.358 nan 8.240 nan 0.000 0.444 86 Y N 2.050 122.226 120.300 -0.206 0.000 2.360 86 Y HA 0.584 5.134 4.550 -0.000 0.000 0.337 86 Y C -0.432 175.439 175.900 -0.048 0.000 1.039 86 Y CA -0.892 57.200 58.100 -0.013 0.000 1.109 86 Y CB 1.082 39.599 38.460 0.094 0.000 1.201 86 Y HN 0.570 nan 8.280 nan 0.000 0.458 87 Y N 1.097 121.704 120.300 0.512 0.000 2.499 87 Y HA 0.577 5.127 4.550 -0.000 0.000 0.347 87 Y C -0.096 176.065 175.900 0.435 0.000 0.987 87 Y CA -1.423 56.941 58.100 0.440 0.000 1.044 87 Y CB 1.538 40.193 38.460 0.325 0.000 1.245 87 Y HN 0.753 nan 8.280 nan 0.000 0.461 88 c N 1.294 120.035 118.600 0.234 0.000 2.399 88 c HA 0.838 5.408 4.570 -0.000 0.000 0.348 88 c C -0.742 173.302 174.090 -0.075 0.000 1.183 88 c CA -0.694 55.404 56.329 -0.386 0.000 2.023 88 c CB 1.536 43.365 42.510 -1.134 0.000 2.361 88 c HN 0.857 nan 8.230 nan 0.000 0.521 89 Q N 1.727 121.385 119.800 -0.237 0.000 2.280 89 Q HA 0.372 4.712 4.340 -0.000 0.000 0.259 89 Q C -1.455 174.365 176.000 -0.301 0.000 0.964 89 Q CA 0.033 55.633 55.803 -0.338 0.000 0.844 89 Q CB 2.157 30.603 28.738 -0.487 0.000 1.334 89 Q HN 1.011 nan 8.270 nan 0.000 0.423 90 Q N 2.556 122.192 119.800 -0.274 0.000 2.230 90 Q HA 0.381 4.721 4.340 -0.000 0.000 0.248 90 Q C -0.866 175.000 176.000 -0.224 0.000 0.915 90 Q CA -0.150 55.522 55.803 -0.218 0.000 0.900 90 Q CB 0.557 29.198 28.738 -0.162 0.000 1.229 90 Q HN 0.639 nan 8.270 nan 0.000 0.439 91 Y N -0.346 119.661 120.300 -0.488 0.000 2.629 91 Y HA 0.500 5.050 4.550 -0.000 0.000 0.282 91 Y C 0.710 176.278 175.900 -0.554 0.000 0.994 91 Y CA -0.368 57.090 58.100 -1.070 0.000 1.126 91 Y CB 0.237 37.841 38.460 -1.426 0.000 1.187 91 Y HN 0.671 nan 8.280 nan 0.000 0.600 92 S N 1.129 116.677 115.700 -0.252 0.000 2.341 92 S HA 0.035 4.504 4.470 -0.000 0.000 0.216 92 S C 0.913 175.570 174.600 0.096 0.000 1.034 92 S CA 1.384 59.513 58.200 -0.118 0.000 0.964 92 S CB -0.213 63.011 63.200 0.039 0.000 0.882 92 S HN 0.667 nan 8.310 nan 0.000 0.469 93 T N 1.133 115.834 114.554 0.245 0.000 2.886 93 T HA 0.640 4.990 4.350 -0.000 0.000 0.292 93 T C -0.343 174.522 174.700 0.275 0.000 1.012 93 T CA -0.504 61.744 62.100 0.247 0.000 0.982 93 T CB 1.332 70.262 68.868 0.104 0.000 1.018 93 T HN 0.508 nan 8.240 nan 0.000 0.451 94 V N 1.780 121.665 119.914 -0.048 0.000 2.843 94 V HA 0.560 4.679 4.120 -0.000 0.000 0.305 94 V C -2.006 173.999 176.094 -0.149 0.000 1.065 94 V CA -1.501 60.555 62.300 -0.407 0.000 1.116 94 V CB -0.495 30.937 31.823 -0.651 0.000 0.968 94 V HN 0.919 nan 8.190 nan 0.000 0.487 95 P HA 0.198 nan 4.420 nan 0.000 0.279 95 P C -0.431 176.890 177.300 0.035 0.000 1.239 95 P CA -0.463 62.527 63.100 -0.183 0.000 0.789 95 P CB 0.430 32.075 31.700 -0.092 0.000 0.933 96 W N 1.773 123.032 121.300 -0.068 0.000 2.193 96 W HA 0.205 4.865 4.660 -0.000 0.000 0.338 96 W C 0.856 177.281 176.519 -0.156 0.000 1.310 96 W CA -0.511 56.756 57.345 -0.129 0.000 1.243 96 W CB 0.423 29.780 29.460 -0.172 0.000 1.165 96 W HN 0.334 nan 8.180 nan 0.000 0.566 97 T N -0.221 114.353 114.554 0.033 0.000 2.906 97 T HA 0.700 5.050 4.350 -0.000 0.000 0.295 97 T C -1.060 173.513 174.700 -0.212 0.000 1.075 97 T CA -0.958 61.137 62.100 -0.008 0.000 1.005 97 T CB 1.682 70.584 68.868 0.058 0.000 1.136 97 T HN 0.162 nan 8.240 nan 0.000 0.498 98 F N -0.097 119.863 119.950 0.018 0.000 2.579 98 F HA 0.720 5.247 4.527 -0.000 0.000 0.324 98 F C 1.129 176.968 175.800 0.064 0.000 1.058 98 F CA -0.706 57.302 58.000 0.013 0.000 0.944 98 F CB 1.774 40.737 39.000 -0.061 0.000 1.245 98 F HN 1.009 nan 8.300 nan 0.000 0.477 99 G N 0.321 109.316 108.800 0.325 0.000 2.599 99 G HA2 0.243 4.203 3.960 -0.000 0.000 0.264 99 G HA3 0.243 4.203 3.960 -0.000 0.000 0.264 99 G C 0.457 175.567 174.900 0.349 0.000 1.200 99 G CA -0.450 44.803 45.100 0.255 0.000 0.896 99 G HN 0.669 nan 8.290 nan 0.000 0.536 100 Q N -0.021 119.927 119.800 0.245 0.000 2.500 100 Q HA 0.175 4.515 4.340 -0.000 0.000 0.213 100 Q C 0.824 176.953 176.000 0.215 0.000 0.974 100 Q CA 1.048 56.990 55.803 0.231 0.000 0.918 100 Q CB -0.532 28.293 28.738 0.144 0.000 0.980 100 Q HN 1.837 nan 8.270 nan 0.000 0.505 101 G N 0.106 108.967 108.800 0.101 0.000 2.719 101 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.686 101 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.686 101 G C -0.906 173.919 174.900 -0.125 0.000 1.201 101 G CA -0.239 44.639 45.100 -0.370 0.000 0.768 101 G HN 0.205 nan 8.290 nan 0.000 0.629 102 T N 2.124 116.619 114.554 -0.097 0.000 2.833 102 T HA 0.498 4.848 4.350 -0.000 0.000 0.297 102 T C 0.282 175.017 174.700 0.057 0.000 1.015 102 T CA -0.563 61.562 62.100 0.043 0.000 0.963 102 T CB 1.489 70.433 68.868 0.126 0.000 0.955 102 T HN 0.713 nan 8.240 nan 0.000 0.449 103 K N 3.071 123.499 120.400 0.047 0.000 2.297 103 K HA 0.502 4.822 4.320 -0.000 0.000 0.286 103 K C -0.823 175.868 176.600 0.152 0.000 1.053 103 K CA -0.440 55.888 56.287 0.068 0.000 0.940 103 K CB 0.538 33.085 32.500 0.078 0.000 1.019 103 K HN 0.312 nan 8.250 nan 0.000 0.475 104 V N 4.310 124.348 119.914 0.206 0.000 2.384 104 V HA 0.236 4.356 4.120 -0.000 0.000 0.287 104 V C -0.594 175.725 176.094 0.374 0.000 1.020 104 V CA -0.686 61.770 62.300 0.260 0.000 0.850 104 V CB 1.354 33.362 31.823 0.308 0.000 0.987 104 V HN 0.800 nan 8.190 nan 0.000 0.436 105 E N 3.378 123.768 120.200 0.318 0.000 2.183 105 E HA 0.572 4.922 4.350 -0.000 0.000 0.271 105 E C -0.950 175.784 176.600 0.224 0.000 0.919 105 E CA -0.616 55.986 56.400 0.337 0.000 0.781 105 E CB 1.737 31.623 29.700 0.312 0.000 1.140 105 E HN 0.508 nan 8.360 nan 0.000 0.402 106 I N 3.302 123.962 120.570 0.151 0.000 2.441 106 I HA 0.137 4.307 4.170 -0.000 0.000 0.287 106 I C 0.067 176.173 176.117 -0.018 0.000 1.049 106 I CA 0.023 61.348 61.300 0.041 0.000 1.381 106 I CB 0.876 38.854 38.000 -0.036 0.000 1.409 106 I HN 0.306 nan 8.210 nan 0.000 0.523 107 K N 6.791 127.172 120.400 -0.030 0.000 2.253 107 K HA 0.573 4.893 4.320 -0.000 0.000 0.277 107 K C -0.488 175.950 176.600 -0.270 0.000 1.053 107 K CA -0.580 55.672 56.287 -0.058 0.000 0.892 107 K CB 0.570 33.109 32.500 0.065 0.000 1.102 107 K HN 0.626 nan 8.250 nan 0.000 0.469 108 R N 0.692 120.793 120.500 -0.665 0.000 2.930 108 R HA 0.429 4.769 4.340 -0.000 0.000 0.257 108 R C -0.783 175.348 176.300 -0.282 0.000 1.107 108 R CA -1.000 54.806 56.100 -0.491 0.000 0.999 108 R CB 0.162 30.115 30.300 -0.578 0.000 1.209 108 R HN 0.486 nan 8.270 nan 0.000 0.486 109 T N -0.643 113.835 114.554 -0.126 0.000 2.908 109 T HA 0.105 4.455 4.350 -0.000 0.000 0.301 109 T C 0.617 175.386 174.700 0.116 0.000 1.019 109 T CA -0.663 61.442 62.100 0.007 0.000 1.152 109 T CB 0.375 69.245 68.868 0.002 0.000 0.966 109 T HN 0.342 nan 8.240 nan 0.000 0.540 110 V N 3.244 123.280 119.914 0.203 0.000 2.928 110 V HA 0.392 4.512 4.120 -0.000 0.000 0.307 110 V C 0.883 177.133 176.094 0.262 0.000 1.105 110 V CA 0.839 63.318 62.300 0.298 0.000 1.223 110 V CB -0.042 31.884 31.823 0.173 0.000 0.930 110 V HN 1.311 nan 8.190 nan 0.000 0.499 111 A N 4.394 127.437 122.820 0.371 0.000 2.455 111 A HA 0.841 5.160 4.320 -0.000 0.000 0.300 111 A C -0.217 177.592 177.584 0.376 0.000 1.040 111 A CA -0.176 52.044 52.037 0.305 0.000 0.697 111 A CB 1.536 20.691 19.000 0.259 0.000 1.265 111 A HN 1.400 nan 8.150 nan 0.000 0.407 112 A N 3.567 126.541 122.820 0.257 0.000 2.401 112 A HA 0.708 5.028 4.320 -0.000 0.000 0.259 112 A C -2.318 175.328 177.584 0.103 0.000 1.103 112 A CA -1.338 50.830 52.037 0.219 0.000 0.789 112 A CB -0.286 18.794 19.000 0.133 0.000 1.035 112 A HN 0.577 nan 8.150 nan 0.000 0.491 113 P HA 0.174 nan 4.420 nan 0.000 0.280 113 P C -0.503 176.768 177.300 -0.048 0.000 1.244 113 P CA -0.137 62.885 63.100 -0.131 0.000 0.784 113 P CB 1.059 32.417 31.700 -0.571 0.000 0.913 114 S N 2.122 117.849 115.700 0.045 0.000 2.642 114 S HA 0.204 4.674 4.470 -0.000 0.000 0.309 114 S C 0.523 175.087 174.600 -0.061 0.000 1.125 114 S CA -0.562 57.633 58.200 -0.008 0.000 1.055 114 S CB -0.476 62.805 63.200 0.135 0.000 1.157 114 S HN 0.192 nan 8.310 nan 0.000 0.513 115 V N 4.092 123.899 119.914 -0.179 0.000 2.872 115 V HA 0.337 4.456 4.120 -0.000 0.000 0.307 115 V C -0.154 175.739 176.094 -0.336 0.000 1.072 115 V CA 0.321 62.536 62.300 -0.142 0.000 1.148 115 V CB -0.146 31.591 31.823 -0.143 0.000 0.954 115 V HN 0.658 nan 8.190 nan 0.000 0.490 116 F N 2.726 122.707 119.950 0.052 0.000 2.654 116 F HA 0.677 5.204 4.527 -0.000 0.000 0.308 116 F C -0.445 175.416 175.800 0.102 0.000 1.108 116 F CA -0.556 57.475 58.000 0.051 0.000 0.957 116 F CB 1.952 41.058 39.000 0.177 0.000 1.309 116 F HN 0.372 nan 8.300 nan 0.000 0.446 117 I N 2.274 122.946 120.570 0.170 0.000 2.569 117 I HA 0.598 4.768 4.170 -0.000 0.000 0.290 117 I C -1.847 174.260 176.117 -0.017 0.000 1.088 117 I CA -0.363 61.080 61.300 0.237 0.000 1.047 117 I CB 1.307 39.473 38.000 0.277 0.000 1.237 117 I HN 0.470 nan 8.210 nan 0.000 0.421 118 F N 7.598 127.566 119.950 0.030 0.000 2.522 118 F HA 0.721 5.248 4.527 -0.000 0.000 0.324 118 F C -2.292 173.269 175.800 -0.399 0.000 1.077 118 F CA -1.883 56.035 58.000 -0.137 0.000 0.944 118 F CB 1.867 40.826 39.000 -0.068 0.000 1.175 118 F HN 0.256 nan 8.300 nan 0.000 0.468 119 P HA 0.362 nan 4.420 nan 0.000 0.292 119 P C -2.797 174.369 177.300 -0.222 0.000 1.308 119 P CA -2.622 60.084 63.100 -0.658 0.000 0.933 119 P CB 0.925 32.154 31.700 -0.785 0.000 1.217 120 P HA 0.011 nan 4.420 nan 0.000 0.254 120 P C 0.178 177.408 177.300 -0.117 0.000 1.186 120 P CA 0.415 63.374 63.100 -0.235 0.000 0.868 120 P CB -0.703 30.654 31.700 -0.571 0.000 0.856 121 S N 2.159 117.810 115.700 -0.081 0.000 2.626 121 S HA -0.072 4.398 4.470 -0.000 0.000 0.303 121 S C 1.051 175.635 174.600 -0.027 0.000 1.256 121 S CA -0.337 57.841 58.200 -0.036 0.000 1.069 121 S CB 0.333 63.513 63.200 -0.033 0.000 0.807 121 S HN 0.324 nan 8.310 nan 0.000 0.500 122 D N 2.466 122.870 120.400 0.006 0.000 2.549 122 D HA -0.267 4.373 4.640 -0.000 0.000 0.199 122 D C 1.949 178.252 176.300 0.005 0.000 1.034 122 D CA 2.185 56.197 54.000 0.020 0.000 0.880 122 D CB -0.371 40.446 40.800 0.029 0.000 1.044 122 D HN 0.970 nan 8.370 nan 0.000 0.469 123 E N 0.893 121.092 120.200 -0.001 0.000 2.463 123 E HA -0.208 4.142 4.350 -0.000 0.000 0.201 123 E C 1.673 178.262 176.600 -0.018 0.000 1.045 123 E CA 0.840 57.236 56.400 -0.006 0.000 0.872 123 E CB -0.136 29.561 29.700 -0.005 0.000 0.797 123 E HN 0.542 nan 8.360 nan 0.000 0.538 124 Q N -0.135 119.645 119.800 -0.033 0.000 2.297 124 Q HA -0.032 4.308 4.340 -0.000 0.000 0.203 124 Q C 1.958 177.923 176.000 -0.057 0.000 0.931 124 Q CA -0.015 55.758 55.803 -0.051 0.000 0.885 124 Q CB 0.098 28.793 28.738 -0.072 0.000 0.991 124 Q HN 0.265 nan 8.270 nan 0.000 0.498 125 L N 2.188 123.377 121.223 -0.057 0.000 2.201 125 L HA -0.110 4.230 4.340 -0.000 0.000 0.212 125 L C 2.075 178.940 176.870 -0.008 0.000 1.105 125 L CA 1.825 56.636 54.840 -0.049 0.000 0.775 125 L CB -0.492 41.556 42.059 -0.018 0.000 0.913 125 L HN 0.260 nan 8.230 nan 0.000 0.440 126 K N -1.938 118.460 120.400 -0.003 0.000 2.569 126 K HA 0.059 4.379 4.320 -0.000 0.000 0.193 126 K C 0.916 177.515 176.600 -0.002 0.000 1.026 126 K CA 0.783 57.074 56.287 0.006 0.000 1.093 126 K CB 0.070 32.576 32.500 0.009 0.000 0.849 126 K HN 0.167 nan 8.250 nan 0.000 0.509 127 S N -0.431 115.262 115.700 -0.012 0.000 2.524 127 S HA 0.229 4.699 4.470 -0.000 0.000 0.222 127 S C 1.025 175.617 174.600 -0.013 0.000 1.040 127 S CA 0.040 58.231 58.200 -0.015 0.000 0.915 127 S CB 1.126 64.311 63.200 -0.025 0.000 0.831 127 S HN 0.621 nan 8.310 nan 0.000 0.492 128 G N 1.602 110.394 108.800 -0.013 0.000 2.173 128 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.142 128 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.142 128 G C -0.014 174.876 174.900 -0.016 0.000 1.019 128 G CA -0.111 44.986 45.100 -0.006 0.000 0.699 128 G HN 0.705 nan 8.290 nan 0.000 0.495 129 T N -2.255 112.274 114.554 -0.042 0.000 2.830 129 T HA 0.816 5.166 4.350 -0.000 0.000 0.322 129 T C -0.686 173.932 174.700 -0.138 0.000 1.501 129 T CA 0.100 62.158 62.100 -0.069 0.000 1.036 129 T CB 1.665 70.492 68.868 -0.068 0.000 1.379 129 T HN 1.802 nan 8.240 nan 0.000 0.493 130 A N 1.457 124.153 122.820 -0.206 0.000 2.343 130 A HA 0.829 5.149 4.320 -0.000 0.000 0.316 130 A C -0.144 177.248 177.584 -0.321 0.000 1.104 130 A CA -0.871 50.941 52.037 -0.376 0.000 0.768 130 A CB 1.144 19.662 19.000 -0.803 0.000 1.213 130 A HN 1.165 nan 8.150 nan 0.000 0.456 131 S N 1.172 116.700 115.700 -0.287 0.000 2.456 131 S HA 0.600 5.070 4.470 -0.000 0.000 0.316 131 S C -0.502 173.949 174.600 -0.248 0.000 1.089 131 S CA -0.669 57.386 58.200 -0.243 0.000 1.101 131 S CB 1.329 64.427 63.200 -0.169 0.000 0.995 131 S HN 0.622 nan 8.310 nan 0.000 0.468 132 V N 3.549 123.281 119.914 -0.304 0.000 2.350 132 V HA 0.358 4.478 4.120 -0.000 0.000 0.276 132 V C -0.215 175.821 176.094 -0.098 0.000 1.028 132 V CA -0.700 61.462 62.300 -0.231 0.000 0.860 132 V CB 1.262 32.881 31.823 -0.340 0.000 0.990 132 V HN 0.791 nan 8.190 nan 0.000 0.453 133 V N 4.632 124.615 119.914 0.115 0.000 2.370 133 V HA 0.304 4.424 4.120 -0.000 0.000 0.279 133 V C 0.106 176.490 176.094 0.484 0.000 1.029 133 V CA -0.389 62.055 62.300 0.240 0.000 0.870 133 V CB 1.467 33.306 31.823 0.028 0.000 0.984 133 V HN 1.015 nan 8.190 nan 0.000 0.451 134 c N 7.778 126.709 118.600 0.551 0.000 2.298 134 c HA 0.777 5.346 4.570 -0.000 0.000 0.323 134 c C -0.406 173.834 174.090 0.251 0.000 1.284 134 c CA -0.689 55.862 56.329 0.370 0.000 1.577 134 c CB 0.246 42.752 42.510 -0.008 0.000 2.249 134 c HN 0.846 nan 8.230 nan 0.000 0.497 135 L N 6.428 127.836 121.223 0.308 0.000 2.322 135 L HA 0.801 5.141 4.340 -0.000 0.000 0.279 135 L C -1.110 175.896 176.870 0.227 0.000 1.036 135 L CA -0.166 54.833 54.840 0.265 0.000 0.807 135 L CB 1.466 43.724 42.059 0.332 0.000 1.226 135 L HN 0.643 nan 8.230 nan 0.000 0.433 136 L N 4.839 126.162 121.223 0.167 0.000 2.417 136 L HA 0.470 4.810 4.340 -0.000 0.000 0.259 136 L C -0.441 176.589 176.870 0.268 0.000 1.023 136 L CA -0.067 54.814 54.840 0.069 0.000 0.901 136 L CB 0.785 42.722 42.059 -0.204 0.000 1.227 136 L HN 0.633 nan 8.230 nan 0.000 0.454 137 N N 2.122 121.009 118.700 0.312 0.000 2.530 137 N HA 0.214 4.954 4.740 -0.000 0.000 0.273 137 N C -0.248 175.476 175.510 0.358 0.000 1.173 137 N CA -0.050 53.197 53.050 0.328 0.000 0.967 137 N CB 0.519 39.201 38.487 0.325 0.000 1.109 137 N HN 0.341 nan 8.380 nan 0.000 0.453 138 N N 1.846 120.696 118.700 0.250 0.000 2.726 138 N HA -0.247 4.493 4.740 -0.000 0.000 0.307 138 N C -1.173 174.476 175.510 0.232 0.000 1.207 138 N CA 1.110 54.241 53.050 0.135 0.000 0.728 138 N CB -0.979 37.557 38.487 0.081 0.000 1.017 138 N HN 0.463 nan 8.380 nan 0.000 0.559 139 F N -0.256 119.730 119.950 0.060 0.000 2.824 139 F HA 0.822 5.349 4.527 -0.000 0.000 0.330 139 F C -1.027 174.923 175.800 0.250 0.000 1.175 139 F CA -1.328 56.711 58.000 0.066 0.000 0.974 139 F CB 1.434 40.334 39.000 -0.167 0.000 1.430 139 F HN 0.124 nan 8.300 nan 0.000 0.507 140 Y N 1.054 121.587 120.300 0.388 0.000 2.465 140 Y HA 0.473 5.023 4.550 -0.000 0.000 0.323 140 Y C -3.049 173.170 175.900 0.532 0.000 1.191 140 Y CA -1.782 56.536 58.100 0.363 0.000 1.082 140 Y CB 2.491 41.052 38.460 0.167 0.000 1.334 140 Y HN 0.509 nan 8.280 nan 0.000 0.449 141 P HA 0.281 nan 4.420 nan 0.000 0.279 141 P C 0.136 177.352 177.300 -0.139 0.000 1.276 141 P CA -0.129 62.480 63.100 -0.818 0.000 0.801 141 P CB 1.429 32.763 31.700 -0.610 0.000 1.127 142 R N -0.186 120.082 120.500 -0.388 0.000 2.112 142 R HA -0.127 4.213 4.340 -0.000 0.000 0.242 142 R C 0.656 176.941 176.300 -0.026 0.000 1.137 142 R CA 1.415 57.238 56.100 -0.462 0.000 0.944 142 R CB -0.480 29.327 30.300 -0.822 0.000 0.857 142 R HN 0.632 nan 8.270 nan 0.000 0.435 143 E N 0.729 120.902 120.200 -0.045 0.000 2.568 143 E HA 0.156 4.506 4.350 -0.000 0.000 0.262 143 E C -0.555 176.120 176.600 0.125 0.000 0.961 143 E CA 0.657 57.068 56.400 0.018 0.000 0.945 143 E CB 0.541 30.231 29.700 -0.016 0.000 0.924 143 E HN 0.353 nan 8.360 nan 0.000 0.467 144 A N 2.238 125.096 122.820 0.064 0.000 2.599 144 A HA 0.487 4.807 4.320 -0.000 0.000 0.294 144 A C -1.235 176.333 177.584 -0.028 0.000 1.055 144 A CA -0.854 51.200 52.037 0.028 0.000 0.683 144 A CB 1.472 20.392 19.000 -0.133 0.000 1.278 144 A HN 0.513 nan 8.150 nan 0.000 0.412 145 K N 1.235 121.603 120.400 -0.052 0.000 2.572 145 K HA 0.611 4.931 4.320 -0.000 0.000 0.244 145 K C -1.782 174.754 176.600 -0.106 0.000 0.965 145 K CA -0.252 55.998 56.287 -0.061 0.000 0.943 145 K CB 1.358 33.832 32.500 -0.043 0.000 1.154 145 K HN 0.509 nan 8.250 nan 0.000 0.447 146 V N 5.494 125.331 119.914 -0.128 0.000 2.383 146 V HA 0.314 4.433 4.120 -0.000 0.000 0.275 146 V C -0.460 175.499 176.094 -0.225 0.000 1.036 146 V CA -0.424 61.745 62.300 -0.218 0.000 0.889 146 V CB 1.159 32.837 31.823 -0.242 0.000 0.985 146 V HN 0.847 nan 8.190 nan 0.000 0.459 147 Q N 5.277 124.919 119.800 -0.263 0.000 2.333 147 Q HA 0.340 4.680 4.340 -0.000 0.000 0.267 147 Q C -1.773 174.091 176.000 -0.226 0.000 1.012 147 Q CA -0.665 55.038 55.803 -0.166 0.000 0.824 147 Q CB 1.789 30.484 28.738 -0.071 0.000 1.290 147 Q HN 0.669 nan 8.270 nan 0.000 0.449 148 W N 3.046 124.363 121.300 0.028 0.000 2.438 148 W HA 0.437 5.097 4.660 -0.000 0.000 0.324 148 W C 0.227 176.769 176.519 0.037 0.000 1.119 148 W CA -0.445 56.925 57.345 0.041 0.000 1.221 148 W CB 1.432 30.914 29.460 0.037 0.000 1.253 148 W HN 0.432 nan 8.180 nan 0.000 0.555 149 K N 2.771 123.382 120.400 0.352 0.000 2.565 149 K HA 0.456 4.776 4.320 -0.000 0.000 0.249 149 K C -2.189 174.554 176.600 0.238 0.000 0.958 149 K CA -0.542 55.871 56.287 0.210 0.000 0.806 149 K CB 1.675 34.246 32.500 0.119 0.000 1.194 149 K HN 0.386 nan 8.250 nan 0.000 0.434 150 V N 4.487 124.502 119.914 0.168 0.000 2.313 150 V HA 0.190 4.310 4.120 -0.000 0.000 0.278 150 V C -0.525 175.573 176.094 0.008 0.000 1.017 150 V CA -0.261 62.137 62.300 0.163 0.000 0.823 150 V CB 0.757 32.655 31.823 0.125 0.000 1.010 150 V HN 0.960 nan 8.190 nan 0.000 0.443 151 D N 4.639 125.022 120.400 -0.029 0.000 2.705 151 D HA -0.215 4.425 4.640 -0.000 0.000 0.240 151 D C 1.021 177.334 176.300 0.023 0.000 1.137 151 D CA 1.304 55.300 54.000 -0.006 0.000 0.677 151 D CB -0.964 39.931 40.800 0.158 0.000 1.049 151 D HN 1.014 nan 8.370 nan 0.000 0.427 152 N N -2.527 116.183 118.700 0.017 0.000 2.927 152 N HA -0.299 4.441 4.740 -0.000 0.000 0.215 152 N C 0.381 175.912 175.510 0.035 0.000 0.868 152 N CA 1.159 54.223 53.050 0.023 0.000 1.075 152 N CB -0.949 37.545 38.487 0.012 0.000 0.989 152 N HN 0.467 nan 8.380 nan 0.000 0.609 153 A N 1.633 124.477 122.820 0.040 0.000 2.475 153 A HA 0.416 4.736 4.320 -0.000 0.000 0.293 153 A C 0.403 178.020 177.584 0.054 0.000 1.252 153 A CA 0.035 52.096 52.037 0.039 0.000 0.920 153 A CB -0.179 18.839 19.000 0.030 0.000 1.125 153 A HN 0.275 nan 8.150 nan 0.000 0.528 154 L N 4.017 125.274 121.223 0.057 0.000 2.600 154 L HA 0.025 4.365 4.340 -0.000 0.000 0.278 154 L C 0.599 177.521 176.870 0.085 0.000 1.139 154 L CA -0.231 54.656 54.840 0.078 0.000 0.933 154 L CB -0.120 41.973 42.059 0.056 0.000 1.266 154 L HN 0.629 nan 8.230 nan 0.000 0.471 155 Q N 2.122 121.995 119.800 0.123 0.000 2.428 155 Q HA 0.157 4.497 4.340 -0.000 0.000 0.276 155 Q C 0.244 176.312 176.000 0.114 0.000 1.059 155 Q CA 0.184 56.052 55.803 0.108 0.000 0.923 155 Q CB 1.259 30.072 28.738 0.126 0.000 1.283 155 Q HN 0.601 nan 8.270 nan 0.000 0.447 156 S N -0.581 115.165 115.700 0.076 0.000 2.536 156 S HA 0.520 4.990 4.470 -0.000 0.000 0.246 156 S C 0.129 174.758 174.600 0.048 0.000 1.077 156 S CA 0.405 58.647 58.200 0.070 0.000 1.091 156 S CB 0.127 63.360 63.200 0.054 0.000 1.148 156 S HN 0.878 nan 8.310 nan 0.000 0.447 157 G N 4.095 112.925 108.800 0.051 0.000 2.336 157 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.194 157 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.194 157 G C 0.224 175.132 174.900 0.014 0.000 0.999 157 G CA 0.072 45.190 45.100 0.031 0.000 0.669 157 G HN 1.181 nan 8.290 nan 0.000 0.482 158 N N 1.008 119.708 118.700 -0.001 0.000 2.453 158 N HA 0.371 5.110 4.740 -0.000 0.000 0.270 158 N C -0.027 175.440 175.510 -0.072 0.000 1.195 158 N CA 0.574 53.599 53.050 -0.043 0.000 0.902 158 N CB 0.298 38.740 38.487 -0.074 0.000 1.186 158 N HN 0.572 nan 8.380 nan 0.000 0.510 159 S N -0.834 114.866 115.700 -0.000 0.000 2.570 159 S HA 0.553 5.023 4.470 -0.000 0.000 0.286 159 S C -0.792 173.853 174.600 0.075 0.000 1.099 159 S CA -0.854 57.371 58.200 0.042 0.000 0.913 159 S CB 2.482 65.820 63.200 0.230 0.000 1.085 159 S HN 0.204 nan 8.310 nan 0.000 0.480 160 Q N 0.556 120.408 119.800 0.087 0.000 2.271 160 Q HA 0.370 4.710 4.340 -0.000 0.000 0.268 160 Q C -1.292 174.767 176.000 0.098 0.000 1.021 160 Q CA -0.405 55.442 55.803 0.072 0.000 0.802 160 Q CB 2.518 31.276 28.738 0.034 0.000 1.282 160 Q HN 0.739 nan 8.270 nan 0.000 0.431 161 E N 0.697 120.950 120.200 0.089 0.000 2.232 161 E HA 0.606 4.956 4.350 -0.000 0.000 0.265 161 E C -0.874 175.765 176.600 0.065 0.000 1.001 161 E CA -0.690 55.763 56.400 0.089 0.000 0.870 161 E CB 2.086 31.834 29.700 0.079 0.000 1.175 161 E HN 0.295 nan 8.360 nan 0.000 0.407 162 S N 0.931 116.671 115.700 0.067 0.000 2.614 162 S HA 0.379 4.849 4.470 -0.000 0.000 0.275 162 S C -1.310 173.332 174.600 0.068 0.000 1.161 162 S CA -0.675 57.559 58.200 0.055 0.000 0.969 162 S CB 1.018 64.244 63.200 0.043 0.000 1.059 162 S HN 0.250 nan 8.310 nan 0.000 0.482 163 V N 3.731 123.683 119.914 0.063 0.000 2.581 163 V HA 0.543 4.663 4.120 -0.000 0.000 0.303 163 V C 0.933 177.073 176.094 0.076 0.000 1.041 163 V CA -0.679 61.666 62.300 0.076 0.000 0.907 163 V CB 1.875 33.724 31.823 0.043 0.000 0.994 163 V HN 0.912 nan 8.190 nan 0.000 0.442 164 T N 2.814 117.422 114.554 0.089 0.000 2.860 164 T HA 0.156 4.506 4.350 -0.000 0.000 0.299 164 T C 0.128 174.902 174.700 0.123 0.000 1.045 164 T CA -0.214 61.934 62.100 0.080 0.000 1.071 164 T CB 0.412 69.309 68.868 0.048 0.000 0.985 164 T HN 0.662 nan 8.240 nan 0.000 0.537 165 E N 1.547 121.804 120.200 0.095 0.000 2.349 165 E HA 0.113 4.463 4.350 -0.000 0.000 0.265 165 E C 0.071 176.600 176.600 -0.118 0.000 1.064 165 E CA -0.377 56.093 56.400 0.117 0.000 0.886 165 E CB 0.806 30.636 29.700 0.216 0.000 1.036 165 E HN 0.560 nan 8.360 nan 0.000 0.413 166 Q N 1.646 121.168 119.800 -0.464 0.000 2.304 166 Q HA -0.150 4.190 4.340 -0.000 0.000 0.315 166 Q C -0.640 174.918 176.000 -0.737 0.000 1.075 166 Q CA 0.516 55.711 55.803 -1.015 0.000 0.988 166 Q CB 0.312 28.114 28.738 -1.558 0.000 1.146 166 Q HN 0.346 nan 8.270 nan 0.000 0.383 167 D N 1.615 121.682 120.400 -0.554 0.000 2.425 167 D HA -0.004 4.636 4.640 -0.000 0.000 0.247 167 D C 0.695 176.858 176.300 -0.227 0.000 1.147 167 D CA 0.628 54.450 54.000 -0.298 0.000 0.879 167 D CB 0.848 41.502 40.800 -0.243 0.000 1.179 167 D HN 0.631 nan 8.370 nan 0.000 0.456 168 S N 2.688 118.340 115.700 -0.080 0.000 2.453 168 S HA -0.088 4.382 4.470 -0.000 0.000 0.231 168 S C 1.453 176.044 174.600 -0.015 0.000 1.005 168 S CA 0.551 58.757 58.200 0.010 0.000 0.949 168 S CB 0.077 63.324 63.200 0.078 0.000 0.774 168 S HN 0.383 nan 8.310 nan 0.000 0.510 169 K N 1.868 122.240 120.400 -0.046 0.000 2.102 169 K HA 0.120 4.440 4.320 -0.000 0.000 0.208 169 K C 1.556 178.115 176.600 -0.068 0.000 1.027 169 K CA 1.364 57.627 56.287 -0.041 0.000 0.958 169 K CB -0.196 32.285 32.500 -0.032 0.000 0.819 169 K HN 0.574 nan 8.250 nan 0.000 0.453 170 D N -1.334 119.010 120.400 -0.093 0.000 2.360 170 D HA 0.087 4.726 4.640 -0.000 0.000 0.210 170 D C -0.543 175.650 176.300 -0.179 0.000 1.047 170 D CA 0.049 53.983 54.000 -0.111 0.000 0.854 170 D CB 0.446 41.194 40.800 -0.085 0.000 0.936 170 D HN -0.027 nan 8.370 nan 0.000 0.514 171 S N -0.880 114.679 115.700 -0.234 0.000 3.812 171 S HA -0.158 4.312 4.470 -0.000 0.000 0.341 171 S C 0.245 174.580 174.600 -0.441 0.000 1.057 171 S CA 0.826 58.813 58.200 -0.355 0.000 1.015 171 S CB -2.731 60.273 63.200 -0.325 0.000 0.893 171 S HN 0.845 nan 8.310 nan 0.000 0.476 172 T N -1.561 112.738 114.554 -0.425 0.000 2.930 172 T HA 0.804 5.154 4.350 -0.000 0.000 0.290 172 T C -0.475 173.826 174.700 -0.664 0.000 1.052 172 T CA -0.792 61.058 62.100 -0.416 0.000 1.017 172 T CB 1.366 70.129 68.868 -0.176 0.000 1.137 172 T HN 0.168 nan 8.240 nan 0.000 0.511 173 Y N -0.376 119.612 120.300 -0.520 0.000 2.567 173 Y HA 0.694 5.244 4.550 -0.000 0.000 0.333 173 Y C 0.612 176.066 175.900 -0.744 0.000 1.106 173 Y CA -0.948 56.751 58.100 -0.668 0.000 1.157 173 Y CB 2.321 40.282 38.460 -0.832 0.000 1.277 173 Y HN 0.696 nan 8.280 nan 0.000 0.490 174 S N 1.767 117.397 115.700 -0.117 0.000 2.557 174 S HA 0.622 5.092 4.470 -0.000 0.000 0.291 174 S C -1.539 173.228 174.600 0.278 0.000 1.116 174 S CA -0.683 57.621 58.200 0.174 0.000 0.992 174 S CB 1.274 64.538 63.200 0.106 0.000 1.028 174 S HN 0.561 nan 8.310 nan 0.000 0.484 175 L N 3.014 124.504 121.223 0.445 0.000 2.341 175 L HA 0.876 5.216 4.340 -0.000 0.000 0.267 175 L C -0.914 176.056 176.870 0.165 0.000 1.009 175 L CA -0.274 54.732 54.840 0.276 0.000 0.819 175 L CB 1.978 44.220 42.059 0.305 0.000 1.323 175 L HN 0.738 nan 8.230 nan 0.000 0.425 176 S N 1.532 117.304 115.700 0.120 0.000 2.677 176 S HA 0.563 5.033 4.470 -0.000 0.000 0.283 176 S C -0.896 173.780 174.600 0.126 0.000 1.159 176 S CA -0.613 57.651 58.200 0.107 0.000 1.001 176 S CB 1.604 64.844 63.200 0.066 0.000 1.032 176 S HN 0.588 nan 8.310 nan 0.000 0.487 177 S N 1.862 117.672 115.700 0.184 0.000 2.501 177 S HA 0.810 5.280 4.470 -0.000 0.000 0.301 177 S C -0.810 174.054 174.600 0.440 0.000 1.096 177 S CA -0.316 58.059 58.200 0.291 0.000 1.063 177 S CB 1.193 64.562 63.200 0.281 0.000 1.042 177 S HN 0.816 nan 8.310 nan 0.000 0.494 178 T N 4.367 119.108 114.554 0.310 0.000 2.890 178 T HA 0.369 4.719 4.350 -0.000 0.000 0.295 178 T C -0.819 173.785 174.700 -0.159 0.000 0.993 178 T CA -0.445 61.708 62.100 0.088 0.000 0.979 178 T CB 0.913 69.784 68.868 0.005 0.000 0.967 178 T HN 0.626 nan 8.240 nan 0.000 0.441 179 L N 3.435 124.272 121.223 -0.642 0.000 2.264 179 L HA 0.696 5.036 4.340 -0.000 0.000 0.289 179 L C -0.451 176.132 176.870 -0.478 0.000 1.044 179 L CA 0.019 54.396 54.840 -0.771 0.000 0.807 179 L CB 0.845 41.993 42.059 -1.518 0.000 1.192 179 L HN 0.497 nan 8.230 nan 0.000 0.425 180 T N 6.689 121.068 114.554 -0.290 0.000 2.794 180 T HA 0.669 5.019 4.350 -0.000 0.000 0.280 180 T C -0.243 174.354 174.700 -0.171 0.000 0.987 180 T CA -0.331 61.643 62.100 -0.211 0.000 0.993 180 T CB 1.089 69.874 68.868 -0.138 0.000 0.939 180 T HN 0.541 nan 8.240 nan 0.000 0.449 181 L N 1.026 122.154 121.223 -0.159 0.000 2.250 181 L HA 0.788 5.128 4.340 -0.000 0.000 0.252 181 L C 0.211 177.047 176.870 -0.058 0.000 1.054 181 L CA -1.409 53.378 54.840 -0.088 0.000 0.856 181 L CB 1.425 43.454 42.059 -0.051 0.000 1.443 181 L HN 0.576 nan 8.230 nan 0.000 0.427 182 S N -0.685 115.014 115.700 -0.002 0.000 2.525 182 S HA 0.218 4.688 4.470 -0.000 0.000 0.278 182 S C 0.662 175.298 174.600 0.060 0.000 1.234 182 S CA -0.674 57.535 58.200 0.013 0.000 1.058 182 S CB 1.396 64.612 63.200 0.027 0.000 0.983 182 S HN 0.773 nan 8.310 nan 0.000 0.495 183 K N 1.972 122.395 120.400 0.039 0.000 2.442 183 K HA -0.150 4.170 4.320 -0.000 0.000 0.199 183 K C 1.484 178.181 176.600 0.162 0.000 1.044 183 K CA 1.278 57.621 56.287 0.094 0.000 0.941 183 K CB -0.844 31.683 32.500 0.044 0.000 0.759 183 K HN 0.759 nan 8.250 nan 0.000 0.472 184 A N 2.566 125.454 122.820 0.114 0.000 1.819 184 A HA -0.169 4.151 4.320 -0.000 0.000 0.215 184 A C 1.453 179.120 177.584 0.138 0.000 1.226 184 A CA 1.755 53.855 52.037 0.104 0.000 0.608 184 A CB -0.845 18.197 19.000 0.070 0.000 0.877 184 A HN 0.627 nan 8.150 nan 0.000 0.452 185 D N -1.766 118.720 120.400 0.144 0.000 2.338 185 D HA -0.054 4.586 4.640 -0.000 0.000 0.239 185 D C 0.987 177.453 176.300 0.277 0.000 1.095 185 D CA 0.511 54.621 54.000 0.183 0.000 0.888 185 D CB -0.501 40.391 40.800 0.153 0.000 0.899 185 D HN 0.659 nan 8.370 nan 0.000 0.525 186 Y N 0.683 121.076 120.300 0.156 0.000 2.343 186 Y HA 0.142 4.692 4.550 -0.000 0.000 0.294 186 Y C 2.003 178.066 175.900 0.272 0.000 1.122 186 Y CA 0.690 58.927 58.100 0.229 0.000 1.173 186 Y CB 0.133 38.664 38.460 0.119 0.000 1.077 186 Y HN -0.088 nan 8.280 nan 0.000 0.542 187 E N 1.041 121.332 120.200 0.153 0.000 2.333 187 E HA -0.163 4.187 4.350 -0.000 0.000 0.198 187 E C 1.580 178.157 176.600 -0.038 0.000 1.007 187 E CA 0.745 57.153 56.400 0.015 0.000 0.845 187 E CB -0.090 29.685 29.700 0.125 0.000 0.766 187 E HN 0.305 nan 8.360 nan 0.000 0.507 188 K N 0.127 120.545 120.400 0.030 0.000 2.504 188 K HA -0.013 4.307 4.320 -0.000 0.000 0.199 188 K C -0.526 175.964 176.600 -0.184 0.000 1.028 188 K CA 0.311 56.583 56.287 -0.025 0.000 1.164 188 K CB 0.075 32.610 32.500 0.059 0.000 0.877 188 K HN 0.177 nan 8.250 nan 0.000 0.508 189 H N -1.117 117.843 119.070 -0.183 0.000 2.942 189 H HA 0.238 4.794 4.556 -0.000 0.000 0.316 189 H C -0.068 174.958 175.328 -0.503 0.000 1.323 189 H CA -0.756 55.108 56.048 -0.306 0.000 1.144 189 H CB 2.145 31.737 29.762 -0.282 0.000 1.866 189 H HN -0.163 nan 8.280 nan 0.000 0.545 190 K N 0.410 120.516 120.400 -0.490 0.000 2.638 190 K HA 0.160 4.480 4.320 -0.000 0.000 0.207 190 K C -0.297 175.912 176.600 -0.651 0.000 1.429 190 K CA 0.445 56.433 56.287 -0.498 0.000 0.957 190 K CB 0.641 32.972 32.500 -0.281 0.000 1.733 190 K HN 0.234 nan 8.250 nan 0.000 0.474 191 V N 3.699 123.298 119.914 -0.525 0.000 2.368 191 V HA 0.222 4.342 4.120 -0.000 0.000 0.266 191 V C -0.971 174.823 176.094 -0.500 0.000 1.045 191 V CA -0.397 61.650 62.300 -0.423 0.000 0.899 191 V CB 0.178 31.879 31.823 -0.203 0.000 1.006 191 V HN 0.107 nan 8.190 nan 0.000 0.470 192 Y N 3.162 123.207 120.300 -0.426 0.000 2.352 192 Y HA 0.779 5.329 4.550 -0.000 0.000 0.339 192 Y C 0.345 176.208 175.900 -0.061 0.000 0.992 192 Y CA -0.831 57.065 58.100 -0.340 0.000 1.100 192 Y CB 2.018 39.987 38.460 -0.819 0.000 1.192 192 Y HN 0.692 nan 8.280 nan 0.000 0.458 193 A N 1.564 124.575 122.820 0.318 0.000 2.539 193 A HA 0.765 5.085 4.320 -0.000 0.000 0.296 193 A C -1.305 176.391 177.584 0.186 0.000 1.073 193 A CA -0.759 51.425 52.037 0.245 0.000 0.700 193 A CB 0.750 19.813 19.000 0.105 0.000 1.296 193 A HN 1.008 nan 8.150 nan 0.000 0.405 194 c N 0.713 119.267 118.600 -0.077 0.000 2.344 194 c HA 0.784 5.354 4.570 -0.000 0.000 0.326 194 c C -0.390 173.526 174.090 -0.290 0.000 1.201 194 c CA -0.555 55.478 56.329 -0.492 0.000 1.410 194 c CB 0.070 41.892 42.510 -1.147 0.000 2.070 194 c HN 0.980 nan 8.230 nan 0.000 0.445 195 E N 3.003 123.062 120.200 -0.234 0.000 2.089 195 E HA 0.476 4.826 4.350 -0.000 0.000 0.284 195 E C -0.685 175.812 176.600 -0.171 0.000 1.023 195 E CA -0.404 55.903 56.400 -0.155 0.000 0.819 195 E CB 1.146 30.789 29.700 -0.096 0.000 1.076 195 E HN 0.727 nan 8.360 nan 0.000 0.396 196 V N 5.265 125.085 119.914 -0.157 0.000 2.356 196 V HA 0.094 4.214 4.120 -0.000 0.000 0.258 196 V C 0.095 176.129 176.094 -0.100 0.000 1.065 196 V CA -0.205 62.001 62.300 -0.156 0.000 0.935 196 V CB 0.872 32.589 31.823 -0.177 0.000 1.061 196 V HN 0.698 nan 8.190 nan 0.000 0.484 197 T N 5.134 119.638 114.554 -0.083 0.000 3.005 197 T HA 0.292 4.642 4.350 -0.000 0.000 0.323 197 T C -0.253 174.447 174.700 -0.000 0.000 1.131 197 T CA -0.049 62.025 62.100 -0.044 0.000 0.977 197 T CB -0.254 68.586 68.868 -0.046 0.000 1.055 197 T HN 0.727 nan 8.240 nan 0.000 0.562 198 H N 1.279 120.282 119.070 -0.111 0.000 2.651 198 H HA 0.361 4.917 4.556 -0.000 0.000 0.353 198 H C 1.038 176.335 175.328 -0.052 0.000 1.178 198 H CA -0.790 55.197 56.048 -0.102 0.000 1.224 198 H CB 1.501 31.177 29.762 -0.142 0.000 1.702 198 H HN 0.315 nan 8.280 nan 0.000 0.550 199 Q N 1.666 120.979 119.800 -0.811 0.000 2.187 199 Q HA -0.008 4.332 4.340 -0.000 0.000 0.199 199 Q C 1.326 177.147 176.000 -0.299 0.000 0.957 199 Q CA 1.150 56.671 55.803 -0.470 0.000 0.857 199 Q CB -0.065 28.415 28.738 -0.431 0.000 0.929 199 Q HN 0.947 nan 8.270 nan 0.000 0.453 200 G N 0.495 109.119 108.800 -0.293 0.000 2.744 200 G HA2 0.041 4.001 3.960 -0.000 0.000 0.211 200 G HA3 0.041 4.001 3.960 -0.000 0.000 0.211 200 G C 0.214 175.152 174.900 0.064 0.000 1.143 200 G CA -0.054 45.073 45.100 0.045 0.000 0.788 200 G HN 0.109 nan 8.290 nan 0.000 0.534 201 L N 1.251 122.493 121.223 0.032 0.000 2.289 201 L HA 0.320 4.660 4.340 -0.000 0.000 0.285 201 L C 1.629 178.492 176.870 -0.011 0.000 1.049 201 L CA -0.264 54.590 54.840 0.024 0.000 0.804 201 L CB 1.754 43.833 42.059 0.034 0.000 1.195 201 L HN 0.109 nan 8.230 nan 0.000 0.428 202 S N 0.378 116.073 115.700 -0.008 0.000 2.461 202 S HA 0.059 4.529 4.470 -0.000 0.000 0.228 202 S C 0.756 175.345 174.600 -0.018 0.000 1.005 202 S CA 0.479 58.670 58.200 -0.014 0.000 0.942 202 S CB 0.038 63.233 63.200 -0.009 0.000 0.776 202 S HN 0.566 nan 8.310 nan 0.000 0.514 203 S N 1.340 117.029 115.700 -0.018 0.000 2.572 203 S HA 0.541 5.011 4.470 -0.000 0.000 0.274 203 S C -3.306 171.279 174.600 -0.026 0.000 1.150 203 S CA -1.349 56.838 58.200 -0.022 0.000 0.944 203 S CB 1.096 64.284 63.200 -0.020 0.000 1.071 203 S HN -0.006 nan 8.310 nan 0.000 0.479 204 P HA 0.030 nan 4.420 nan 0.000 0.247 204 P C -0.415 176.857 177.300 -0.046 0.000 1.147 204 P CA 0.110 63.187 63.100 -0.039 0.000 0.964 204 P CB -0.140 31.536 31.700 -0.039 0.000 0.944 205 V N 4.213 124.095 119.914 -0.053 0.000 2.872 205 V HA 0.070 4.190 4.120 -0.000 0.000 0.307 205 V C 0.905 176.955 176.094 -0.074 0.000 1.072 205 V CA 0.856 63.119 62.300 -0.062 0.000 1.148 205 V CB 0.660 32.438 31.823 -0.074 0.000 0.954 205 V HN 0.483 nan 8.190 nan 0.000 0.490 206 T N 4.612 119.128 114.554 -0.063 0.000 2.900 206 T HA 0.630 4.980 4.350 -0.000 0.000 0.295 206 T C -0.784 173.892 174.700 -0.041 0.000 1.044 206 T CA -0.876 61.189 62.100 -0.058 0.000 0.995 206 T CB 1.940 70.786 68.868 -0.037 0.000 1.072 206 T HN 0.510 nan 8.240 nan 0.000 0.473 207 K N 1.279 121.665 120.400 -0.022 0.000 2.422 207 K HA 0.823 5.143 4.320 -0.000 0.000 0.251 207 K C -1.159 175.512 176.600 0.118 0.000 0.933 207 K CA -0.570 55.734 56.287 0.029 0.000 0.798 207 K CB 1.881 34.395 32.500 0.023 0.000 1.238 207 K HN 0.790 nan 8.250 nan 0.000 0.428 208 S N 1.143 116.942 115.700 0.165 0.000 2.570 208 S HA 0.761 5.231 4.470 -0.000 0.000 0.270 208 S C -1.258 173.535 174.600 0.322 0.000 1.149 208 S CA -1.147 57.192 58.200 0.231 0.000 0.837 208 S CB 0.710 63.966 63.200 0.093 0.000 1.124 208 S HN 0.466 nan 8.310 nan 0.000 0.465 209 F N -0.869 119.180 119.950 0.164 0.000 2.603 209 F HA 0.625 5.152 4.527 -0.000 0.000 0.317 209 F C -0.498 175.367 175.800 0.108 0.000 1.066 209 F CA -1.072 57.010 58.000 0.137 0.000 0.941 209 F CB 1.320 40.426 39.000 0.177 0.000 1.291 209 F HN 0.524 nan 8.300 nan 0.000 0.472 210 N N 2.563 121.390 118.700 0.211 0.000 2.439 210 N HA 0.106 4.846 4.740 -0.000 0.000 0.243 210 N C -0.489 175.099 175.510 0.131 0.000 1.088 210 N CA -0.445 52.648 53.050 0.072 0.000 0.940 210 N CB 0.553 39.083 38.487 0.070 0.000 1.180 210 N HN 0.457 nan 8.380 nan 0.000 0.505 211 R N 1.562 122.059 120.500 -0.005 0.000 2.763 211 R HA -0.109 4.231 4.340 -0.000 0.000 0.348 211 R C 0.789 177.144 176.300 0.092 0.000 0.826 211 R CA 0.554 56.685 56.100 0.053 0.000 1.109 211 R CB -0.589 29.605 30.300 -0.176 0.000 0.889 211 R HN 0.891 nan 8.270 nan 0.000 0.402 212 G N 2.963 111.875 108.800 0.185 0.000 2.324 212 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.292 212 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.292 212 G C 0.090 175.049 174.900 0.097 0.000 1.079 212 G CA 0.602 45.780 45.100 0.130 0.000 1.026 212 G HN 0.702 nan 8.290 nan 0.000 0.506 213 E N 0.000 120.272 120.200 0.120 0.000 2.725 213 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 213 E CA 0.000 56.453 56.400 0.088 0.000 0.976 213 E CB 0.000 29.764 29.700 0.107 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440