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 2fx8_1_N DATA FIRST_RESID 1 DATA SEQUENCE EIVLTQSPGT QSLSPGERAT LScRASSVGN NKLAWYQQRP GQAPRLLIYG DATA SEQUENCE ASSRPSGVAD RFSGSGSGTD FTLTISRLEP EDFAVYYcQQ YGQSLSTFGQ DATA SEQUENCE GTKVEVKRTV 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.601 176.600 0.002 0.000 1.382 1 E CA 0.000 56.401 56.400 0.002 0.000 0.976 1 E CB 0.000 29.703 29.700 0.006 0.000 0.812 2 I N 2.339 122.906 120.570 -0.005 0.000 2.752 2 I HA 0.000 4.170 4.170 -0.000 0.000 0.289 2 I C 0.516 176.632 176.117 -0.001 0.000 1.197 2 I CA 0.180 61.477 61.300 -0.006 0.000 1.432 2 I CB 0.450 38.436 38.000 -0.024 0.000 1.359 2 I HN 0.063 nan 8.210 nan 0.000 0.571 3 V N 7.960 127.880 119.914 0.010 0.000 2.384 3 V HA 0.375 4.495 4.120 -0.000 0.000 0.287 3 V C 0.121 176.229 176.094 0.023 0.000 1.020 3 V CA -0.579 61.733 62.300 0.021 0.000 0.850 3 V CB 1.537 33.377 31.823 0.028 0.000 0.987 3 V HN 0.455 nan 8.190 nan 0.000 0.436 4 L N 4.380 125.616 121.223 0.022 0.000 2.282 4 L HA 0.589 4.929 4.340 -0.000 0.000 0.288 4 L C 0.078 176.979 176.870 0.052 0.000 1.033 4 L CA -0.130 54.722 54.840 0.021 0.000 0.807 4 L CB 1.794 43.837 42.059 -0.027 0.000 1.209 4 L HN 0.569 nan 8.230 nan 0.000 0.423 5 T N 2.706 117.299 114.554 0.065 0.000 2.786 5 T HA 0.354 4.704 4.350 -0.000 0.000 0.283 5 T C -0.435 174.325 174.700 0.101 0.000 0.992 5 T CA -0.589 61.558 62.100 0.079 0.000 0.954 5 T CB 1.389 70.299 68.868 0.071 0.000 0.934 5 T HN 0.470 nan 8.240 nan 0.000 0.440 6 Q N 1.881 121.748 119.800 0.111 0.000 2.307 6 Q HA 0.668 5.008 4.340 -0.000 0.000 0.262 6 Q C -0.559 175.513 176.000 0.121 0.000 0.961 6 Q CA -0.644 55.246 55.803 0.146 0.000 0.882 6 Q CB 1.843 30.680 28.738 0.166 0.000 1.264 6 Q HN 0.585 nan 8.270 nan 0.000 0.446 7 S N 2.682 118.455 115.700 0.121 0.000 2.546 7 S HA 0.602 5.072 4.470 -0.000 0.000 0.272 7 S C -2.543 172.110 174.600 0.089 0.000 1.140 7 S CA -1.154 57.101 58.200 0.092 0.000 0.920 7 S CB 1.238 64.484 63.200 0.076 0.000 1.083 7 S HN 0.465 nan 8.310 nan 0.000 0.476 8 P HA 0.312 nan 4.420 nan 0.000 0.275 8 P C 0.981 178.328 177.300 0.078 0.000 1.266 8 P CA -0.275 62.866 63.100 0.069 0.000 0.793 8 P CB 0.243 31.979 31.700 0.061 0.000 1.074 9 G N -0.296 108.544 108.800 0.067 0.000 2.430 9 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.216 9 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.216 9 G C 0.224 175.167 174.900 0.071 0.000 1.146 9 G CA 0.580 45.719 45.100 0.064 0.000 0.793 9 G HN 0.569 nan 8.290 nan 0.000 0.537 10 T N -0.132 114.467 114.554 0.075 0.000 2.848 10 T HA 0.565 4.915 4.350 -0.000 0.000 0.285 10 T C -1.012 173.751 174.700 0.104 0.000 0.995 10 T CA -0.358 61.799 62.100 0.095 0.000 0.970 10 T CB 2.530 71.450 68.868 0.087 0.000 0.976 10 T HN 0.138 nan 8.240 nan 0.000 0.441 11 Q N 1.427 121.303 119.800 0.127 0.000 2.333 11 Q HA 0.577 4.917 4.340 -0.000 0.000 0.267 11 Q C -1.167 174.938 176.000 0.176 0.000 1.012 11 Q CA -0.587 55.289 55.803 0.121 0.000 0.824 11 Q CB 1.253 30.043 28.738 0.086 0.000 1.290 11 Q HN 0.613 nan 8.270 nan 0.000 0.449 12 S N 4.389 120.198 115.700 0.181 0.000 2.448 12 S HA 0.573 5.043 4.470 -0.000 0.000 0.320 12 S C -0.607 174.121 174.600 0.212 0.000 1.071 12 S CA -0.467 57.877 58.200 0.241 0.000 1.113 12 S CB 0.324 63.681 63.200 0.263 0.000 0.972 12 S HN 0.526 nan 8.310 nan 0.000 0.465 13 L N 1.387 122.785 121.223 0.291 0.000 2.218 13 L HA 0.773 5.113 4.340 -0.000 0.000 0.243 13 L C -0.217 176.853 176.870 0.333 0.000 1.132 13 L CA -0.978 54.018 54.840 0.260 0.000 1.052 13 L CB 1.409 43.586 42.059 0.197 0.000 1.599 13 L HN 0.658 nan 8.230 nan 0.000 0.468 14 S N -1.858 114.047 115.700 0.341 0.000 2.596 14 S HA 0.637 5.107 4.470 -0.000 0.000 0.270 14 S C -3.091 171.731 174.600 0.369 0.000 1.155 14 S CA -1.404 56.955 58.200 0.264 0.000 0.827 14 S CB 1.724 64.954 63.200 0.050 0.000 1.130 14 S HN 0.199 nan 8.310 nan 0.000 0.467 15 P HA 0.341 nan 4.420 nan 0.000 0.264 15 P C 1.118 178.484 177.300 0.110 0.000 1.183 15 P CA 1.736 64.979 63.100 0.239 0.000 0.763 15 P CB 0.222 32.002 31.700 0.135 0.000 0.807 16 G N 1.441 110.281 108.800 0.066 0.000 2.258 16 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.233 16 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.233 16 G C 0.185 175.086 174.900 0.003 0.000 1.006 16 G CA -0.285 44.826 45.100 0.019 0.000 0.620 16 G HN 0.542 nan 8.290 nan 0.000 0.511 17 E N 0.257 120.471 120.200 0.022 0.000 2.342 17 E HA 0.516 4.866 4.350 -0.000 0.000 0.257 17 E C 0.411 176.982 176.600 -0.049 0.000 1.150 17 E CA -0.718 55.682 56.400 -0.000 0.000 0.926 17 E CB 0.994 30.715 29.700 0.034 0.000 1.074 17 E HN 0.342 nan 8.360 nan 0.000 0.449 18 R N 0.146 120.610 120.500 -0.059 0.000 2.474 18 R HA 0.553 4.893 4.340 -0.000 0.000 0.295 18 R C -1.412 174.824 176.300 -0.106 0.000 0.980 18 R CA -0.316 55.726 56.100 -0.097 0.000 0.934 18 R CB 1.230 31.479 30.300 -0.085 0.000 1.101 18 R HN 0.495 nan 8.270 nan 0.000 0.469 19 A N 2.327 125.052 122.820 -0.158 0.000 2.350 19 A HA 0.548 4.868 4.320 -0.000 0.000 0.324 19 A C -1.077 176.400 177.584 -0.178 0.000 1.118 19 A CA -0.576 51.362 52.037 -0.165 0.000 0.783 19 A CB 1.968 20.828 19.000 -0.233 0.000 1.236 19 A HN 0.680 nan 8.150 nan 0.000 0.457 20 T N 2.881 117.352 114.554 -0.138 0.000 2.906 20 T HA 0.516 4.866 4.350 -0.000 0.000 0.302 20 T C -1.089 173.544 174.700 -0.111 0.000 1.002 20 T CA -0.123 61.897 62.100 -0.133 0.000 0.988 20 T CB 0.306 69.126 68.868 -0.079 0.000 0.972 20 T HN 0.356 nan 8.240 nan 0.000 0.447 21 L N 3.599 124.717 121.223 -0.176 0.000 2.313 21 L HA 0.660 5.000 4.340 -0.000 0.000 0.283 21 L C 0.580 177.473 176.870 0.038 0.000 1.013 21 L CA -0.428 54.363 54.840 -0.082 0.000 0.816 21 L CB 1.795 43.756 42.059 -0.163 0.000 1.236 21 L HN 0.717 nan 8.230 nan 0.000 0.419 22 S N 0.950 116.773 115.700 0.205 0.000 2.638 22 S HA 0.764 5.234 4.470 -0.000 0.000 0.298 22 S C -0.585 174.285 174.600 0.449 0.000 1.111 22 S CA -0.784 57.607 58.200 0.319 0.000 1.027 22 S CB 1.888 65.198 63.200 0.183 0.000 1.064 22 S HN 0.683 nan 8.310 nan 0.000 0.525 23 c N 2.724 121.592 118.600 0.446 0.000 2.446 23 c HA 0.710 5.280 4.570 -0.000 0.000 0.329 23 c C -1.143 173.110 174.090 0.272 0.000 1.166 23 c CA -0.493 56.001 56.329 0.274 0.000 1.341 23 c CB 0.455 42.997 42.510 0.052 0.000 1.970 23 c HN 0.931 nan 8.230 nan 0.000 0.452 24 R N 4.091 124.699 120.500 0.179 0.000 2.445 24 R HA 0.725 5.065 4.340 -0.000 0.000 0.308 24 R C -0.217 176.159 176.300 0.128 0.000 0.961 24 R CA -0.202 55.993 56.100 0.158 0.000 0.862 24 R CB 1.616 31.980 30.300 0.107 0.000 1.144 24 R HN 0.869 nan 8.270 nan 0.000 0.447 25 A N 1.317 124.225 122.820 0.148 0.000 2.305 25 A HA 0.308 4.628 4.320 -0.000 0.000 0.322 25 A C 0.984 178.611 177.584 0.070 0.000 1.187 25 A CA -0.531 51.567 52.037 0.101 0.000 0.825 25 A CB 0.743 19.825 19.000 0.136 0.000 1.164 25 A HN 0.794 nan 8.150 nan 0.000 0.498 26 S N 1.503 117.231 115.700 0.046 0.000 2.571 26 S HA -0.043 4.426 4.470 -0.000 0.000 0.245 26 S C 0.863 175.481 174.600 0.032 0.000 0.976 26 S CA 0.960 59.181 58.200 0.035 0.000 0.954 26 S CB -0.452 62.763 63.200 0.026 0.000 0.756 26 S HN 0.554 nan 8.310 nan 0.000 0.535 27 S N 1.386 117.110 115.700 0.039 0.000 2.531 27 S HA 0.349 4.819 4.470 -0.000 0.000 0.279 27 S C -0.067 174.567 174.600 0.057 0.000 1.305 27 S CA -0.573 57.659 58.200 0.054 0.000 1.058 27 S CB 0.857 64.074 63.200 0.029 0.000 0.899 27 S HN 0.284 nan 8.310 nan 0.000 0.493 28 V N 4.659 124.640 119.914 0.111 0.000 2.389 28 V HA 0.309 4.429 4.120 -0.000 0.000 0.264 28 V C 1.201 177.302 176.094 0.011 0.000 1.049 28 V CA -0.655 61.669 62.300 0.041 0.000 0.932 28 V CB 0.538 32.372 31.823 0.019 0.000 1.011 28 V HN 0.976 nan 8.190 nan 0.000 0.475 29 G N 3.985 112.763 108.800 -0.038 0.000 2.225 29 G HA2 0.101 4.061 3.960 -0.000 0.000 0.245 29 G HA3 0.101 4.061 3.960 -0.000 0.000 0.245 29 G C 0.540 175.401 174.900 -0.064 0.000 1.249 29 G CA 0.087 45.162 45.100 -0.041 0.000 0.919 29 G HN 1.027 nan 8.290 nan 0.000 0.486 30 N N 0.746 119.429 118.700 -0.028 0.000 2.693 30 N HA -0.243 4.497 4.740 -0.000 0.000 0.249 30 N C 0.549 176.042 175.510 -0.028 0.000 1.119 30 N CA 1.201 54.237 53.050 -0.024 0.000 0.717 30 N CB -1.531 36.936 38.487 -0.033 0.000 1.071 30 N HN 0.928 nan 8.380 nan 0.000 0.555 31 N N -1.284 117.422 118.700 0.009 0.000 2.727 31 N HA -0.251 4.489 4.740 -0.000 0.000 0.249 31 N C -1.129 174.310 175.510 -0.119 0.000 1.048 31 N CA 0.708 53.802 53.050 0.074 0.000 0.714 31 N CB -0.470 38.108 38.487 0.151 0.000 0.959 31 N HN 0.461 nan 8.380 nan 0.000 0.544 32 K N 1.107 121.297 120.400 -0.351 0.000 2.222 32 K HA 0.270 4.590 4.320 -0.000 0.000 0.243 32 K C -0.555 175.452 176.600 -0.989 0.000 1.160 32 K CA -0.055 55.721 56.287 -0.851 0.000 1.090 32 K CB 0.500 32.305 32.500 -1.158 0.000 1.694 32 K HN 0.196 nan 8.250 nan 0.000 0.361 33 L N 1.103 122.015 121.223 -0.518 0.000 2.385 33 L HA 0.624 4.964 4.340 -0.000 0.000 0.273 33 L C -1.213 175.595 176.870 -0.103 0.000 0.990 33 L CA -0.318 54.252 54.840 -0.450 0.000 0.821 33 L CB 1.652 43.125 42.059 -0.976 0.000 1.279 33 L HN 0.412 nan 8.230 nan 0.000 0.412 34 A N 3.486 126.283 122.820 -0.038 0.000 2.386 34 A HA 0.827 5.147 4.320 -0.000 0.000 0.308 34 A C -2.069 175.356 177.584 -0.265 0.000 1.128 34 A CA -0.485 51.528 52.037 -0.041 0.000 0.789 34 A CB 0.894 19.868 19.000 -0.043 0.000 1.325 34 A HN 0.736 nan 8.150 nan 0.000 0.437 35 W N -0.093 121.090 121.300 -0.195 0.000 2.739 35 W HA 0.659 5.319 4.660 -0.000 0.000 0.331 35 W C -1.344 175.033 176.519 -0.238 0.000 1.049 35 W CA 0.112 57.421 57.345 -0.060 0.000 1.234 35 W CB 1.601 31.064 29.460 0.005 0.000 1.404 35 W HN 0.605 nan 8.180 nan 0.000 0.477 36 Y N 1.176 121.738 120.300 0.437 0.000 2.536 36 Y HA 0.409 4.959 4.550 -0.000 0.000 0.347 36 Y C -0.018 176.052 175.900 0.283 0.000 1.000 36 Y CA -1.377 56.903 58.100 0.299 0.000 1.051 36 Y CB 2.111 40.724 38.460 0.256 0.000 1.259 36 Y HN 0.289 nan 8.280 nan 0.000 0.468 37 Q N 2.549 122.506 119.800 0.261 0.000 2.312 37 Q HA 0.439 4.779 4.340 -0.000 0.000 0.263 37 Q C -1.560 174.440 176.000 0.000 0.000 0.995 37 Q CA -0.845 54.931 55.803 -0.045 0.000 0.853 37 Q CB 2.048 30.716 28.738 -0.117 0.000 1.300 37 Q HN 0.828 nan 8.270 nan 0.000 0.448 38 Q N 3.505 123.258 119.800 -0.078 0.000 2.271 38 Q HA 0.400 4.740 4.340 -0.000 0.000 0.268 38 Q C -1.482 174.497 176.000 -0.035 0.000 1.021 38 Q CA -0.564 55.241 55.803 0.004 0.000 0.802 38 Q CB 1.678 30.485 28.738 0.116 0.000 1.282 38 Q HN 0.651 nan 8.270 nan 0.000 0.431 39 R N 3.312 123.804 120.500 -0.012 0.000 2.536 39 R HA 0.459 4.799 4.340 -0.000 0.000 0.279 39 R C -2.403 173.907 176.300 0.016 0.000 1.001 39 R CA -1.908 54.193 56.100 0.002 0.000 1.027 39 R CB 0.589 30.898 30.300 0.015 0.000 1.096 39 R HN 0.434 nan 8.270 nan 0.000 0.502 40 P HA -0.069 nan 4.420 nan 0.000 0.258 40 P C 0.442 177.753 177.300 0.018 0.000 1.172 40 P CA 1.245 64.362 63.100 0.028 0.000 0.762 40 P CB 0.416 32.138 31.700 0.036 0.000 0.764 41 G N 1.961 110.768 108.800 0.012 0.000 2.168 41 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.263 41 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.263 41 G C 0.024 174.922 174.900 -0.003 0.000 0.977 41 G CA -0.136 44.966 45.100 0.003 0.000 0.659 41 G HN 0.579 nan 8.290 nan 0.000 0.533 42 Q N -0.513 119.285 119.800 -0.003 0.000 2.359 42 Q HA 0.751 5.091 4.340 -0.000 0.000 0.275 42 Q C 0.282 176.271 176.000 -0.019 0.000 1.082 42 Q CA -0.435 55.364 55.803 -0.007 0.000 0.849 42 Q CB 1.901 30.640 28.738 0.003 0.000 1.377 42 Q HN 0.675 nan 8.270 nan 0.000 0.452 43 A N 1.569 124.375 122.820 -0.023 0.000 2.351 43 A HA 0.488 4.808 4.320 -0.000 0.000 0.257 43 A C -2.221 175.347 177.584 -0.026 0.000 1.087 43 A CA -0.964 51.048 52.037 -0.042 0.000 0.798 43 A CB -0.405 18.573 19.000 -0.037 0.000 1.033 43 A HN 0.382 nan 8.150 nan 0.000 0.488 44 P HA 0.283 nan 4.420 nan 0.000 0.272 44 P C -0.423 176.929 177.300 0.087 0.000 1.230 44 P CA -0.241 62.864 63.100 0.008 0.000 0.788 44 P CB 0.464 32.103 31.700 -0.102 0.000 0.949 45 R N 1.719 122.320 120.500 0.168 0.000 2.621 45 R HA 0.432 4.771 4.340 -0.000 0.000 0.292 45 R C -1.221 175.229 176.300 0.250 0.000 0.969 45 R CA -1.070 55.128 56.100 0.163 0.000 0.887 45 R CB 1.057 31.397 30.300 0.066 0.000 1.180 45 R HN 0.351 nan 8.270 nan 0.000 0.450 46 L N 5.292 126.637 121.223 0.203 0.000 2.367 46 L HA 0.204 4.544 4.340 -0.000 0.000 0.275 46 L C 0.083 176.912 176.870 -0.068 0.000 1.129 46 L CA 0.587 55.416 54.840 -0.018 0.000 0.839 46 L CB 0.879 42.933 42.059 -0.008 0.000 1.133 46 L HN 0.791 nan 8.230 nan 0.000 0.453 47 L N 5.143 126.290 121.223 -0.126 0.000 2.526 47 L HA 0.355 4.695 4.340 -0.000 0.000 0.210 47 L C -0.121 176.739 176.870 -0.018 0.000 1.048 47 L CA 0.006 54.770 54.840 -0.127 0.000 0.852 47 L CB 0.189 42.098 42.059 -0.250 0.000 1.128 47 L HN 0.411 nan 8.230 nan 0.000 0.482 48 I N -0.504 120.085 120.570 0.032 0.000 2.722 48 I HA 0.329 4.499 4.170 -0.000 0.000 0.295 48 I C -1.278 174.922 176.117 0.138 0.000 1.161 48 I CA -0.661 60.689 61.300 0.083 0.000 1.032 48 I CB 2.089 40.186 38.000 0.161 0.000 1.244 48 I HN 0.012 nan 8.210 nan 0.000 0.421 49 Y N 0.382 120.721 120.300 0.065 0.000 2.615 49 Y HA 0.727 5.277 4.550 -0.000 0.000 0.341 49 Y C 0.680 176.666 175.900 0.142 0.000 1.089 49 Y CA -0.921 57.240 58.100 0.103 0.000 1.049 49 Y CB 1.460 39.955 38.460 0.059 0.000 1.296 49 Y HN 0.801 nan 8.280 nan 0.000 0.470 50 G N 0.639 109.615 108.800 0.293 0.000 2.225 50 G HA2 0.026 3.986 3.960 -0.000 0.000 0.267 50 G HA3 0.026 3.986 3.960 -0.000 0.000 0.267 50 G C 0.987 175.906 174.900 0.032 0.000 1.024 50 G CA 1.587 46.752 45.100 0.109 0.000 0.784 50 G HN 2.392 nan 8.290 nan 0.000 0.507 51 A N -2.572 120.290 122.820 0.070 0.000 3.275 51 A HA -0.153 4.167 4.320 -0.000 0.000 0.241 51 A C 2.252 179.934 177.584 0.164 0.000 0.607 51 A CA 3.178 55.323 52.037 0.180 0.000 1.181 51 A CB -1.824 17.360 19.000 0.307 0.000 1.304 51 A HN 2.412 nan 8.150 nan 0.000 0.682 52 S N -1.746 113.970 115.700 0.027 0.000 2.787 52 S HA 0.560 5.030 4.470 -0.000 0.000 0.255 52 S C 0.294 174.814 174.600 -0.133 0.000 1.051 52 S CA 0.863 59.051 58.200 -0.020 0.000 1.124 52 S CB 0.244 63.445 63.200 0.001 0.000 1.104 52 S HN 0.982 nan 8.310 nan 0.000 0.623 53 S N 2.296 117.800 115.700 -0.326 0.000 2.537 53 S HA 0.524 4.994 4.470 -0.000 0.000 0.275 53 S C -0.270 174.047 174.600 -0.471 0.000 1.272 53 S CA -0.629 57.251 58.200 -0.534 0.000 1.050 53 S CB 1.145 63.709 63.200 -1.059 0.000 0.961 53 S HN 0.493 nan 8.310 nan 0.000 0.496 54 R N 3.138 123.524 120.500 -0.190 0.000 2.393 54 R HA 0.408 4.748 4.340 -0.000 0.000 0.315 54 R C -2.640 173.733 176.300 0.122 0.000 0.952 54 R CA -1.895 54.201 56.100 -0.008 0.000 0.842 54 R CB 0.858 31.173 30.300 0.025 0.000 1.163 54 R HN 0.391 nan 8.270 nan 0.000 0.450 55 P HA 0.031 nan 4.420 nan 0.000 0.272 55 P C -0.723 176.651 177.300 0.124 0.000 1.230 55 P CA -0.316 62.919 63.100 0.225 0.000 0.788 55 P CB 0.989 32.799 31.700 0.184 0.000 0.949 56 S N -0.352 115.409 115.700 0.100 0.000 2.560 56 S HA 0.370 4.840 4.470 -0.000 0.000 0.284 56 S C 1.275 175.914 174.600 0.065 0.000 1.327 56 S CA 0.357 58.600 58.200 0.072 0.000 1.055 56 S CB -0.129 63.106 63.200 0.057 0.000 0.868 56 S HN 1.028 nan 8.310 nan 0.000 0.506 57 G N 0.920 109.758 108.800 0.062 0.000 2.213 57 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.236 57 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.236 57 G C -0.043 174.903 174.900 0.076 0.000 0.991 57 G CA -0.130 45.006 45.100 0.061 0.000 0.629 57 G HN 1.214 nan 8.290 nan 0.000 0.517 58 V N 2.181 122.148 119.914 0.088 0.000 2.383 58 V HA 0.718 4.838 4.120 -0.000 0.000 0.275 58 V C 1.154 177.354 176.094 0.176 0.000 1.036 58 V CA -0.398 61.973 62.300 0.118 0.000 0.889 58 V CB 1.052 32.927 31.823 0.087 0.000 0.985 58 V HN 1.281 nan 8.190 nan 0.000 0.459 59 A N 4.069 127.040 122.820 0.251 0.000 2.603 59 A HA 0.005 4.325 4.320 -0.000 0.000 0.235 59 A C 1.353 179.040 177.584 0.172 0.000 1.035 59 A CA 0.422 52.582 52.037 0.205 0.000 0.755 59 A CB 0.043 19.170 19.000 0.211 0.000 0.954 59 A HN 0.995 nan 8.150 nan 0.000 0.511 60 D N 2.509 122.948 120.400 0.066 0.000 2.378 60 D HA -0.197 4.443 4.640 -0.000 0.000 0.222 60 D C 1.349 177.629 176.300 -0.035 0.000 0.980 60 D CA 1.046 55.063 54.000 0.028 0.000 0.907 60 D CB -0.195 40.611 40.800 0.008 0.000 0.899 60 D HN 0.847 nan 8.370 nan 0.000 0.527 61 R N -0.318 120.106 120.500 -0.126 0.000 2.307 61 R HA 0.080 4.420 4.340 -0.000 0.000 0.199 61 R C -0.031 176.042 176.300 -0.378 0.000 1.000 61 R CA -0.062 55.871 56.100 -0.277 0.000 1.023 61 R CB -0.413 29.656 30.300 -0.386 0.000 0.908 61 R HN -0.052 nan 8.270 nan 0.000 0.473 62 F N 1.245 121.150 119.950 -0.074 0.000 2.411 62 F HA 0.394 4.921 4.527 -0.000 0.000 0.350 62 F C 0.291 176.024 175.800 -0.112 0.000 1.114 62 F CA -0.454 57.481 58.000 -0.108 0.000 1.135 62 F CB 1.835 40.795 39.000 -0.068 0.000 1.120 62 F HN -0.089 nan 8.300 nan 0.000 0.495 63 S N 1.889 117.597 115.700 0.013 0.000 2.540 63 S HA 0.851 5.321 4.470 -0.000 0.000 0.275 63 S C -0.586 173.953 174.600 -0.103 0.000 1.123 63 S CA -0.538 57.638 58.200 -0.041 0.000 0.907 63 S CB 1.483 64.646 63.200 -0.062 0.000 1.081 63 S HN 0.909 nan 8.310 nan 0.000 0.476 64 G N 1.559 110.321 108.800 -0.063 0.000 2.495 64 G HA2 0.694 4.654 3.960 -0.000 0.000 0.318 64 G HA3 0.694 4.654 3.960 -0.000 0.000 0.318 64 G C -0.659 174.258 174.900 0.029 0.000 1.257 64 G CA -0.365 44.712 45.100 -0.039 0.000 0.962 64 G HN 1.185 nan 8.290 nan 0.000 0.483 65 S N -0.278 115.468 115.700 0.077 0.000 2.720 65 S HA 0.966 5.436 4.470 -0.000 0.000 0.287 65 S C 0.138 174.816 174.600 0.130 0.000 1.168 65 S CA -0.006 58.238 58.200 0.072 0.000 0.832 65 S CB 1.600 64.805 63.200 0.009 0.000 1.166 65 S HN 2.621 nan 8.310 nan 0.000 0.493 66 G N -0.171 108.636 108.800 0.012 0.000 2.603 66 G HA2 0.436 4.396 3.960 -0.000 0.000 0.686 66 G HA3 0.436 4.396 3.960 -0.000 0.000 0.686 66 G C -0.443 174.281 174.900 -0.292 0.000 1.286 66 G CA 0.141 45.140 45.100 -0.168 0.000 0.871 66 G HN 2.478 nan 8.290 nan 0.000 0.568 67 S N -1.426 113.868 115.700 -0.678 0.000 2.611 67 S HA 0.911 5.381 4.470 -0.000 0.000 0.270 67 S C 1.202 175.456 174.600 -0.576 0.000 1.131 67 S CA 0.692 58.594 58.200 -0.497 0.000 0.826 67 S CB 1.159 64.263 63.200 -0.160 0.000 1.095 67 S HN 3.214 nan 8.310 nan 0.000 0.461 68 G N 1.624 110.299 108.800 -0.208 0.000 2.687 68 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.303 68 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.303 68 G C 0.943 175.836 174.900 -0.011 0.000 1.209 68 G CA 1.601 46.648 45.100 -0.088 0.000 0.968 68 G HN 2.335 nan 8.290 nan 0.000 0.549 69 T N -2.076 112.424 114.554 -0.090 0.000 3.010 69 T HA 0.459 4.809 4.350 -0.000 0.000 0.257 69 T C 0.246 174.962 174.700 0.025 0.000 1.020 69 T CA 1.289 63.426 62.100 0.062 0.000 0.938 69 T CB 0.677 69.567 68.868 0.037 0.000 1.049 69 T HN 0.716 nan 8.240 nan 0.000 0.522 70 D N 0.293 120.513 120.400 -0.300 0.000 2.481 70 D HA 0.546 5.186 4.640 -0.000 0.000 0.246 70 D C -1.269 174.753 176.300 -0.463 0.000 1.109 70 D CA -0.740 53.143 54.000 -0.194 0.000 0.845 70 D CB 0.798 41.529 40.800 -0.115 0.000 1.160 70 D HN 0.199 nan 8.370 nan 0.000 0.534 71 F N 1.139 121.171 119.950 0.136 0.000 2.579 71 F HA 0.670 5.197 4.527 -0.000 0.000 0.324 71 F C 0.360 176.343 175.800 0.306 0.000 1.058 71 F CA -0.765 57.368 58.000 0.221 0.000 0.944 71 F CB 2.700 41.866 39.000 0.275 0.000 1.245 71 F HN 0.029 nan 8.300 nan 0.000 0.477 72 T N 2.839 117.650 114.554 0.427 0.000 2.971 72 T HA 0.371 4.721 4.350 -0.000 0.000 0.304 72 T C -1.574 173.015 174.700 -0.185 0.000 1.038 72 T CA -0.539 61.648 62.100 0.145 0.000 1.007 72 T CB 1.619 70.506 68.868 0.033 0.000 1.055 72 T HN 0.483 nan 8.240 nan 0.000 0.451 73 L N 3.353 124.150 121.223 -0.710 0.000 2.287 73 L HA 0.612 4.952 4.340 -0.000 0.000 0.287 73 L C -0.692 175.853 176.870 -0.542 0.000 1.022 73 L CA -0.290 53.950 54.840 -1.000 0.000 0.814 73 L CB 1.173 42.086 42.059 -1.909 0.000 1.217 73 L HN 0.661 nan 8.230 nan 0.000 0.420 74 T N 6.143 120.490 114.554 -0.344 0.000 2.823 74 T HA 0.552 4.902 4.350 -0.000 0.000 0.279 74 T C -0.070 174.486 174.700 -0.241 0.000 0.998 74 T CA -0.253 61.696 62.100 -0.251 0.000 0.994 74 T CB 1.513 70.279 68.868 -0.171 0.000 0.960 74 T HN 0.417 nan 8.240 nan 0.000 0.448 75 I N 3.032 123.438 120.570 -0.275 0.000 2.437 75 I HA 0.157 4.327 4.170 -0.000 0.000 0.279 75 I C 1.655 177.603 176.117 -0.282 0.000 1.028 75 I CA -0.606 60.480 61.300 -0.357 0.000 1.142 75 I CB 1.486 39.227 38.000 -0.430 0.000 1.266 75 I HN 0.776 nan 8.210 nan 0.000 0.461 76 S N 5.633 121.186 115.700 -0.246 0.000 2.389 76 S HA -0.234 4.236 4.470 -0.000 0.000 0.231 76 S C 0.844 175.349 174.600 -0.158 0.000 1.052 76 S CA 1.103 59.199 58.200 -0.174 0.000 1.053 76 S CB -0.271 62.839 63.200 -0.150 0.000 0.886 76 S HN 0.827 nan 8.310 nan 0.000 0.456 77 R N -0.531 119.853 120.500 -0.193 0.000 2.572 77 R HA 0.491 4.831 4.340 -0.000 0.000 0.273 77 R C -1.435 174.765 176.300 -0.167 0.000 1.168 77 R CA -0.967 55.047 56.100 -0.143 0.000 1.021 77 R CB 0.460 30.704 30.300 -0.094 0.000 1.249 77 R HN 0.025 nan 8.270 nan 0.000 0.423 78 L N 2.460 123.599 121.223 -0.141 0.000 2.456 78 L HA 0.263 4.603 4.340 -0.000 0.000 0.272 78 L C 0.564 177.435 176.870 0.003 0.000 1.189 78 L CA 0.635 55.391 54.840 -0.140 0.000 0.846 78 L CB 0.269 42.200 42.059 -0.214 0.000 1.111 78 L HN 0.762 nan 8.230 nan 0.000 0.475 79 E N 3.539 123.756 120.200 0.027 0.000 2.263 79 E HA 0.335 4.685 4.350 -0.000 0.000 0.264 79 E C -1.741 175.009 176.600 0.249 0.000 0.923 79 E CA -1.874 54.588 56.400 0.103 0.000 0.802 79 E CB 1.334 31.067 29.700 0.055 0.000 1.228 79 E HN 0.224 nan 8.360 nan 0.000 0.417 80 P HA -0.235 nan 4.420 nan 0.000 0.216 80 P C 1.025 178.524 177.300 0.332 0.000 1.154 80 P CA 1.610 64.869 63.100 0.266 0.000 0.865 80 P CB 0.289 32.051 31.700 0.105 0.000 0.789 81 E N -0.946 119.387 120.200 0.222 0.000 2.478 81 E HA -0.139 4.211 4.350 -0.000 0.000 0.198 81 E C 0.720 177.457 176.600 0.228 0.000 1.046 81 E CA 0.938 57.457 56.400 0.198 0.000 0.870 81 E CB -0.940 28.847 29.700 0.144 0.000 0.818 81 E HN 0.290 nan 8.360 nan 0.000 0.527 82 D N 0.465 121.001 120.400 0.226 0.000 2.363 82 D HA -0.002 4.638 4.640 -0.000 0.000 0.220 82 D C -0.319 176.035 176.300 0.089 0.000 0.994 82 D CA 0.257 54.372 54.000 0.191 0.000 0.890 82 D CB -0.300 40.511 40.800 0.018 0.000 0.906 82 D HN 0.148 nan 8.370 nan 0.000 0.530 83 F N 1.079 121.135 119.950 0.177 0.000 2.464 83 F HA 0.413 4.940 4.527 -0.000 0.000 0.353 83 F C 0.885 176.748 175.800 0.104 0.000 1.191 83 F CA -0.314 57.779 58.000 0.156 0.000 1.147 83 F CB 0.333 39.390 39.000 0.095 0.000 1.294 83 F HN -0.168 nan 8.300 nan 0.000 0.583 84 A N 1.707 124.613 122.820 0.144 0.000 2.791 84 A HA 0.819 5.139 4.320 -0.000 0.000 0.309 84 A C -1.478 176.012 177.584 -0.157 0.000 1.200 84 A CA -0.678 51.341 52.037 -0.030 0.000 0.635 84 A CB 0.631 19.541 19.000 -0.150 0.000 1.393 84 A HN 0.095 nan 8.150 nan 0.000 0.557 85 V N 0.420 120.163 119.914 -0.286 0.000 2.472 85 V HA 0.534 4.654 4.120 -0.000 0.000 0.290 85 V C -1.386 174.395 176.094 -0.522 0.000 1.037 85 V CA -0.131 61.994 62.300 -0.291 0.000 0.908 85 V CB 0.888 32.573 31.823 -0.231 0.000 0.985 85 V HN 0.617 nan 8.190 nan 0.000 0.454 86 Y N 3.483 123.739 120.300 -0.073 0.000 2.364 86 Y HA 0.648 5.198 4.550 -0.000 0.000 0.340 86 Y C -0.584 175.349 175.900 0.054 0.000 0.975 86 Y CA -0.647 57.514 58.100 0.102 0.000 1.089 86 Y CB 1.648 40.229 38.460 0.201 0.000 1.192 86 Y HN 0.519 nan 8.280 nan 0.000 0.454 87 Y N 1.776 122.343 120.300 0.445 0.000 2.429 87 Y HA 0.571 5.121 4.550 -0.000 0.000 0.342 87 Y C 0.100 176.166 175.900 0.275 0.000 1.004 87 Y CA -1.340 56.963 58.100 0.337 0.000 1.075 87 Y CB 1.451 40.075 38.460 0.273 0.000 1.214 87 Y HN 0.738 nan 8.280 nan 0.000 0.455 88 c N 1.631 120.289 118.600 0.098 0.000 2.397 88 c HA 0.844 5.414 4.570 -0.000 0.000 0.343 88 c C -0.652 173.364 174.090 -0.124 0.000 1.188 88 c CA -0.734 55.319 56.329 -0.460 0.000 1.992 88 c CB 1.203 43.007 42.510 -1.177 0.000 2.358 88 c HN 0.905 nan 8.230 nan 0.000 0.518 89 Q N 1.505 121.143 119.800 -0.270 0.000 2.309 89 Q HA 0.530 4.870 4.340 -0.000 0.000 0.273 89 Q C -1.570 174.268 176.000 -0.270 0.000 1.040 89 Q CA -0.132 55.442 55.803 -0.382 0.000 0.834 89 Q CB 2.138 30.515 28.738 -0.602 0.000 1.345 89 Q HN 0.938 nan 8.270 nan 0.000 0.414 90 Q N 2.091 121.728 119.800 -0.270 0.000 2.282 90 Q HA 0.401 4.741 4.340 -0.000 0.000 0.260 90 Q C -1.288 174.667 176.000 -0.074 0.000 0.964 90 Q CA -0.429 55.237 55.803 -0.227 0.000 0.880 90 Q CB 0.906 29.490 28.738 -0.257 0.000 1.286 90 Q HN 0.684 nan 8.270 nan 0.000 0.445 91 Y N -0.356 119.836 120.300 -0.180 0.000 2.696 91 Y HA 0.623 5.173 4.550 -0.000 0.000 0.255 91 Y C 0.825 176.677 175.900 -0.080 0.000 1.103 91 Y CA -0.946 57.077 58.100 -0.128 0.000 1.126 91 Y CB 0.165 38.560 38.460 -0.108 0.000 1.197 91 Y HN 0.716 nan 8.280 nan 0.000 0.574 92 G N 0.031 108.703 108.800 -0.214 0.000 2.985 92 G HA2 0.168 4.128 3.960 -0.000 0.000 0.209 92 G HA3 0.168 4.128 3.960 -0.000 0.000 0.209 92 G C 0.376 175.233 174.900 -0.071 0.000 1.165 92 G CA 0.204 45.202 45.100 -0.171 0.000 0.776 92 G HN 0.259 nan 8.290 nan 0.000 0.541 93 Q N -0.906 118.870 119.800 -0.041 0.000 2.456 93 Q HA 0.328 4.668 4.340 -0.000 0.000 0.284 93 Q C 0.485 176.485 176.000 -0.001 0.000 1.061 93 Q CA -0.560 55.232 55.803 -0.019 0.000 0.799 93 Q CB 1.630 30.355 28.738 -0.022 0.000 1.445 93 Q HN 0.070 nan 8.270 nan 0.000 0.411 94 S N 0.474 116.176 115.700 0.003 0.000 2.400 94 S HA -0.055 4.415 4.470 -0.000 0.000 0.232 94 S C 1.045 175.647 174.600 0.003 0.000 1.025 94 S CA 0.655 58.860 58.200 0.008 0.000 0.993 94 S CB 0.007 63.210 63.200 0.005 0.000 0.808 94 S HN 0.416 nan 8.310 nan 0.000 0.478 95 L N 2.820 124.041 121.223 -0.003 0.000 2.401 95 L HA 0.225 4.565 4.340 -0.000 0.000 0.283 95 L C 0.187 177.047 176.870 -0.017 0.000 1.151 95 L CA -0.282 54.554 54.840 -0.006 0.000 0.942 95 L CB 0.253 42.310 42.059 -0.005 0.000 1.283 95 L HN 0.100 nan 8.230 nan 0.000 0.442 96 S N 2.824 118.510 115.700 -0.023 0.000 2.580 96 S HA 0.480 4.950 4.470 -0.000 0.000 0.274 96 S C 0.064 174.612 174.600 -0.087 0.000 1.329 96 S CA -0.183 57.978 58.200 -0.065 0.000 1.036 96 S CB 0.745 63.896 63.200 -0.082 0.000 0.919 96 S HN 0.750 nan 8.310 nan 0.000 0.515 97 T N 1.453 115.910 114.554 -0.161 0.000 2.883 97 T HA 0.713 5.063 4.350 -0.000 0.000 0.301 97 T C -1.106 173.450 174.700 -0.240 0.000 1.158 97 T CA -0.693 61.345 62.100 -0.104 0.000 1.007 97 T CB 0.806 69.656 68.868 -0.029 0.000 1.186 97 T HN 0.375 nan 8.240 nan 0.000 0.499 98 F N 0.117 120.048 119.950 -0.033 0.000 2.538 98 F HA 0.724 5.251 4.527 -0.000 0.000 0.325 98 F C 1.148 176.961 175.800 0.022 0.000 1.066 98 F CA -0.486 57.501 58.000 -0.022 0.000 0.946 98 F CB 2.069 41.022 39.000 -0.079 0.000 1.199 98 F HN 1.045 nan 8.300 nan 0.000 0.473 99 G N 0.427 109.387 108.800 0.267 0.000 2.580 99 G HA2 0.295 4.255 3.960 -0.000 0.000 0.278 99 G HA3 0.295 4.255 3.960 -0.000 0.000 0.278 99 G C 0.085 175.168 174.900 0.306 0.000 1.212 99 G CA -0.360 44.860 45.100 0.199 0.000 0.939 99 G HN 0.559 nan 8.290 nan 0.000 0.513 100 Q N -0.454 119.478 119.800 0.221 0.000 2.472 100 Q HA 0.286 4.626 4.340 -0.000 0.000 0.208 100 Q C 1.250 177.375 176.000 0.209 0.000 0.958 100 Q CA 0.705 56.647 55.803 0.230 0.000 0.932 100 Q CB -0.201 28.619 28.738 0.136 0.000 1.007 100 Q HN 1.273 nan 8.270 nan 0.000 0.508 101 G N -0.523 108.334 108.800 0.095 0.000 2.785 101 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.686 101 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.686 101 G C -0.627 174.210 174.900 -0.104 0.000 1.155 101 G CA -0.469 44.448 45.100 -0.305 0.000 0.760 101 G HN 0.029 nan 8.290 nan 0.000 0.624 102 T N 2.282 116.812 114.554 -0.039 0.000 2.792 102 T HA 0.549 4.899 4.350 -0.000 0.000 0.280 102 T C 0.299 175.051 174.700 0.087 0.000 0.990 102 T CA -0.537 61.609 62.100 0.076 0.000 0.960 102 T CB 1.563 70.534 68.868 0.171 0.000 0.939 102 T HN 0.710 nan 8.240 nan 0.000 0.439 103 K N 3.004 123.454 120.400 0.083 0.000 2.201 103 K HA 0.547 4.867 4.320 -0.000 0.000 0.278 103 K C -0.987 175.723 176.600 0.183 0.000 1.027 103 K CA -0.552 55.803 56.287 0.112 0.000 0.909 103 K CB 0.757 33.315 32.500 0.096 0.000 1.062 103 K HN 0.313 nan 8.250 nan 0.000 0.465 104 V N 5.538 125.594 119.914 0.236 0.000 2.311 104 V HA 0.170 4.290 4.120 -0.000 0.000 0.275 104 V C -0.354 175.976 176.094 0.392 0.000 1.022 104 V CA -0.522 61.924 62.300 0.243 0.000 0.830 104 V CB 0.767 32.685 31.823 0.160 0.000 1.012 104 V HN 0.924 nan 8.190 nan 0.000 0.452 105 E N 4.230 124.697 120.200 0.445 0.000 2.334 105 E HA 0.753 5.103 4.350 -0.000 0.000 0.256 105 E C -1.168 175.723 176.600 0.485 0.000 0.958 105 E CA -0.983 55.717 56.400 0.500 0.000 0.821 105 E CB 1.753 31.695 29.700 0.404 0.000 1.269 105 E HN 0.209 nan 8.360 nan 0.000 0.413 106 V N 0.994 120.961 119.914 0.089 0.000 2.432 106 V HA 0.213 4.333 4.120 -0.000 0.000 0.275 106 V C -0.055 175.978 176.094 -0.103 0.000 1.043 106 V CA -0.630 61.548 62.300 -0.203 0.000 0.925 106 V CB 0.827 32.317 31.823 -0.555 0.000 0.985 106 V HN 0.616 nan 8.190 nan 0.000 0.466 107 K N 5.829 126.192 120.400 -0.061 0.000 2.276 107 K HA 0.553 4.873 4.320 -0.000 0.000 0.285 107 K C 0.035 176.425 176.600 -0.349 0.000 1.062 107 K CA -0.564 55.647 56.287 -0.126 0.000 0.918 107 K CB 0.579 33.123 32.500 0.074 0.000 1.055 107 K HN 0.856 nan 8.250 nan 0.000 0.477 108 R N 0.812 120.869 120.500 -0.739 0.000 2.950 108 R HA 0.397 4.737 4.340 -0.000 0.000 0.253 108 R C -0.874 175.245 176.300 -0.301 0.000 1.168 108 R CA -0.860 54.948 56.100 -0.486 0.000 1.014 108 R CB -0.032 29.956 30.300 -0.521 0.000 1.228 108 R HN 0.511 nan 8.270 nan 0.000 0.487 109 T N -0.935 113.540 114.554 -0.131 0.000 2.937 109 T HA 0.180 4.530 4.350 -0.000 0.000 0.316 109 T C 0.583 175.346 174.700 0.105 0.000 1.079 109 T CA -0.782 61.317 62.100 -0.001 0.000 1.131 109 T CB 0.524 69.396 68.868 0.006 0.000 1.000 109 T HN 0.332 nan 8.240 nan 0.000 0.549 110 V N 2.288 122.311 119.914 0.182 0.000 2.599 110 V HA 0.418 4.538 4.120 -0.000 0.000 0.300 110 V C 0.752 176.992 176.094 0.244 0.000 1.034 110 V CA 0.305 62.773 62.300 0.280 0.000 1.115 110 V CB -0.065 31.872 31.823 0.191 0.000 0.934 110 V HN 1.250 nan 8.190 nan 0.000 0.485 111 A N 4.957 127.978 122.820 0.336 0.000 2.385 111 A HA 0.806 5.126 4.320 -0.000 0.000 0.290 111 A C 0.026 177.770 177.584 0.268 0.000 1.094 111 A CA -0.163 52.023 52.037 0.247 0.000 0.729 111 A CB 1.107 20.224 19.000 0.194 0.000 1.194 111 A HN 1.311 nan 8.150 nan 0.000 0.442 112 A N 4.328 127.266 122.820 0.196 0.000 2.445 112 A HA 0.634 4.954 4.320 -0.000 0.000 0.242 112 A C -2.162 175.442 177.584 0.032 0.000 1.075 112 A CA -0.883 51.235 52.037 0.135 0.000 0.777 112 A CB -0.305 18.754 19.000 0.098 0.000 1.013 112 A HN 0.598 nan 8.150 nan 0.000 0.493 113 P HA 0.247 nan 4.420 nan 0.000 0.288 113 P C -0.565 176.685 177.300 -0.084 0.000 1.267 113 P CA -0.311 62.772 63.100 -0.029 0.000 0.815 113 P CB 1.273 32.866 31.700 -0.180 0.000 0.989 114 S N 1.030 116.692 115.700 -0.064 0.000 2.523 114 S HA 0.285 4.755 4.470 -0.000 0.000 0.275 114 S C 0.174 174.484 174.600 -0.482 0.000 1.281 114 S CA -0.439 57.600 58.200 -0.269 0.000 1.050 114 S CB 0.286 63.386 63.200 -0.168 0.000 0.937 114 S HN 0.217 nan 8.310 nan 0.000 0.492 115 V N 4.884 124.411 119.914 -0.646 0.000 2.384 115 V HA 0.551 4.671 4.120 -0.000 0.000 0.287 115 V C -0.873 174.781 176.094 -0.734 0.000 1.020 115 V CA -0.591 61.390 62.300 -0.532 0.000 0.850 115 V CB 0.540 32.184 31.823 -0.299 0.000 0.987 115 V HN 0.722 nan 8.190 nan 0.000 0.436 116 F N 4.486 124.389 119.950 -0.078 0.000 2.561 116 F HA 0.731 5.258 4.527 -0.000 0.000 0.321 116 F C -0.155 175.504 175.800 -0.235 0.000 1.065 116 F CA -0.889 56.987 58.000 -0.206 0.000 0.934 116 F CB 2.002 40.834 39.000 -0.278 0.000 1.215 116 F HN 0.325 nan 8.300 nan 0.000 0.471 117 I N 2.073 122.548 120.570 -0.160 0.000 2.582 117 I HA 0.555 4.725 4.170 -0.000 0.000 0.292 117 I C -1.833 174.156 176.117 -0.213 0.000 1.066 117 I CA -0.621 60.677 61.300 -0.004 0.000 1.053 117 I CB 1.424 39.561 38.000 0.229 0.000 1.241 117 I HN 0.432 nan 8.210 nan 0.000 0.421 118 F N 7.211 127.301 119.950 0.233 0.000 2.482 118 F HA 0.630 5.157 4.527 -0.000 0.000 0.331 118 F C -2.353 173.454 175.800 0.011 0.000 1.115 118 F CA -2.207 55.840 58.000 0.077 0.000 0.955 118 F CB 1.316 40.349 39.000 0.055 0.000 1.136 118 F HN 0.227 nan 8.300 nan 0.000 0.452 119 P HA 0.240 nan 4.420 nan 0.000 0.278 119 P C -2.503 174.732 177.300 -0.107 0.000 1.266 119 P CA -1.241 61.676 63.100 -0.305 0.000 0.807 119 P CB 0.156 31.431 31.700 -0.708 0.000 1.094 120 P HA 0.035 nan 4.420 nan 0.000 0.272 120 P C -0.408 176.818 177.300 -0.124 0.000 1.223 120 P CA 0.057 63.046 63.100 -0.185 0.000 0.784 120 P CB 0.343 31.820 31.700 -0.373 0.000 0.923 121 S N 0.569 116.210 115.700 -0.099 0.000 2.601 121 S HA 0.134 4.604 4.470 -0.000 0.000 0.271 121 S C 0.798 175.361 174.600 -0.063 0.000 1.305 121 S CA -0.399 57.759 58.200 -0.070 0.000 1.022 121 S CB 0.492 63.653 63.200 -0.064 0.000 0.940 121 S HN 0.293 nan 8.310 nan 0.000 0.525 122 D N 1.533 121.908 120.400 -0.041 0.000 2.149 122 D HA -0.084 4.556 4.640 -0.000 0.000 0.198 122 D C 1.747 178.028 176.300 -0.032 0.000 0.990 122 D CA 1.646 55.629 54.000 -0.028 0.000 0.839 122 D CB -0.358 40.432 40.800 -0.016 0.000 0.948 122 D HN 0.771 nan 8.370 nan 0.000 0.460 123 E N 0.564 120.742 120.200 -0.036 0.000 2.038 123 E HA -0.219 4.131 4.350 -0.000 0.000 0.195 123 E C 2.017 178.592 176.600 -0.042 0.000 1.000 123 E CA 1.129 57.508 56.400 -0.035 0.000 0.803 123 E CB -0.230 29.448 29.700 -0.036 0.000 0.750 123 E HN 0.353 nan 8.360 nan 0.000 0.448 124 Q N 0.360 120.126 119.800 -0.056 0.000 2.084 124 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 124 Q C 2.165 178.126 176.000 -0.066 0.000 0.978 124 Q CA 1.095 56.858 55.803 -0.066 0.000 0.844 124 Q CB -0.107 28.578 28.738 -0.088 0.000 0.898 124 Q HN 0.306 nan 8.270 nan 0.000 0.426 125 L N 0.530 121.711 121.223 -0.070 0.000 2.079 125 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 125 L C 2.464 179.320 176.870 -0.023 0.000 1.081 125 L CA 1.380 56.188 54.840 -0.053 0.000 0.752 125 L CB -0.327 41.713 42.059 -0.032 0.000 0.896 125 L HN 0.188 nan 8.230 nan 0.000 0.433 126 K N -0.176 120.212 120.400 -0.020 0.000 2.147 126 K HA -0.144 4.176 4.320 -0.000 0.000 0.205 126 K C 2.120 178.712 176.600 -0.012 0.000 1.049 126 K CA 1.669 57.949 56.287 -0.011 0.000 0.936 126 K CB -0.140 32.352 32.500 -0.012 0.000 0.722 126 K HN 0.388 nan 8.250 nan 0.000 0.446 127 S N -0.838 114.850 115.700 -0.020 0.000 2.603 127 S HA 0.097 4.567 4.470 -0.000 0.000 0.220 127 S C 1.224 175.814 174.600 -0.017 0.000 0.967 127 S CA 0.391 58.580 58.200 -0.019 0.000 0.920 127 S CB 0.402 63.587 63.200 -0.024 0.000 0.773 127 S HN 0.419 nan 8.310 nan 0.000 0.529 128 G N -0.137 108.654 108.800 -0.016 0.000 2.131 128 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.223 128 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.223 128 G C 0.024 174.913 174.900 -0.019 0.000 0.990 128 G CA 0.038 45.133 45.100 -0.009 0.000 0.671 128 G HN 0.661 nan 8.290 nan 0.000 0.521 129 T N -0.135 114.392 114.554 -0.046 0.000 2.906 129 T HA 0.794 5.144 4.350 -0.000 0.000 0.295 129 T C -0.267 174.346 174.700 -0.144 0.000 1.061 129 T CA 0.289 62.346 62.100 -0.071 0.000 1.000 129 T CB 2.099 70.929 68.868 -0.064 0.000 1.103 129 T HN 1.529 nan 8.240 nan 0.000 0.486 130 A N 1.859 124.555 122.820 -0.208 0.000 2.410 130 A HA 0.686 5.005 4.320 -0.000 0.000 0.289 130 A C -0.268 177.115 177.584 -0.336 0.000 1.200 130 A CA -0.654 51.135 52.037 -0.413 0.000 0.751 130 A CB 0.797 19.271 19.000 -0.877 0.000 1.161 130 A HN 0.618 nan 8.150 nan 0.000 0.459 131 S N 1.157 116.705 115.700 -0.254 0.000 2.442 131 S HA 0.546 5.016 4.470 -0.000 0.000 0.297 131 S C -0.069 174.440 174.600 -0.151 0.000 1.131 131 S CA -0.444 57.648 58.200 -0.180 0.000 1.092 131 S CB 1.289 64.423 63.200 -0.110 0.000 0.998 131 S HN 0.572 nan 8.310 nan 0.000 0.478 132 V N 4.087 123.912 119.914 -0.149 0.000 2.435 132 V HA 0.498 4.618 4.120 -0.000 0.000 0.290 132 V C -0.193 175.992 176.094 0.152 0.000 1.030 132 V CA -0.653 61.658 62.300 0.019 0.000 0.881 132 V CB 1.626 33.443 31.823 -0.011 0.000 0.983 132 V HN 0.634 nan 8.190 nan 0.000 0.445 133 V N 3.737 123.882 119.914 0.385 0.000 2.495 133 V HA 0.432 4.552 4.120 -0.000 0.000 0.298 133 V C -0.287 176.208 176.094 0.668 0.000 1.031 133 V CA -0.464 62.132 62.300 0.493 0.000 0.871 133 V CB 1.801 33.834 31.823 0.350 0.000 0.988 133 V HN 1.023 nan 8.190 nan 0.000 0.432 134 c N 6.919 125.888 118.600 0.615 0.000 2.345 134 c HA 0.813 5.383 4.570 -0.000 0.000 0.323 134 c C -0.656 173.610 174.090 0.294 0.000 1.276 134 c CA -0.616 55.924 56.329 0.351 0.000 1.543 134 c CB 0.543 43.038 42.510 -0.027 0.000 2.211 134 c HN 0.841 nan 8.230 nan 0.000 0.493 135 L N 6.607 128.011 121.223 0.302 0.000 2.341 135 L HA 0.777 5.117 4.340 -0.000 0.000 0.278 135 L C -1.323 175.688 176.870 0.235 0.000 1.005 135 L CA -0.189 54.849 54.840 0.330 0.000 0.818 135 L CB 1.438 43.802 42.059 0.508 0.000 1.259 135 L HN 0.582 nan 8.230 nan 0.000 0.418 136 L N 5.085 126.431 121.223 0.204 0.000 2.277 136 L HA 0.503 4.843 4.340 -0.000 0.000 0.284 136 L C -0.378 176.699 176.870 0.346 0.000 1.028 136 L CA -0.009 54.922 54.840 0.151 0.000 0.835 136 L CB 0.849 42.899 42.059 -0.015 0.000 1.215 136 L HN 0.672 nan 8.230 nan 0.000 0.425 137 N N 2.675 121.563 118.700 0.313 0.000 2.430 137 N HA 0.318 5.058 4.740 -0.000 0.000 0.292 137 N C -0.524 175.148 175.510 0.270 0.000 1.051 137 N CA -0.271 52.973 53.050 0.323 0.000 0.917 137 N CB 0.713 39.441 38.487 0.403 0.000 1.164 137 N HN 0.371 nan 8.380 nan 0.000 0.484 138 N N 1.822 120.621 118.700 0.166 0.000 2.629 138 N HA -0.236 4.504 4.740 -0.000 0.000 0.278 138 N C -1.360 174.219 175.510 0.115 0.000 1.102 138 N CA 1.006 54.093 53.050 0.063 0.000 0.759 138 N CB -1.347 37.179 38.487 0.065 0.000 0.911 138 N HN 0.477 nan 8.380 nan 0.000 0.553 139 F N -1.025 118.954 119.950 0.049 0.000 2.618 139 F HA 0.856 5.382 4.527 -0.000 0.000 0.332 139 F C -0.488 175.429 175.800 0.195 0.000 1.061 139 F CA -1.411 56.584 58.000 -0.007 0.000 0.974 139 F CB 1.467 40.268 39.000 -0.331 0.000 1.310 139 F HN 0.074 nan 8.300 nan 0.000 0.491 140 Y N 1.713 122.230 120.300 0.363 0.000 2.474 140 Y HA 0.460 5.010 4.550 -0.000 0.000 0.326 140 Y C -2.953 173.256 175.900 0.515 0.000 1.160 140 Y CA -2.195 56.141 58.100 0.393 0.000 1.056 140 Y CB 2.274 40.850 38.460 0.193 0.000 1.330 140 Y HN 0.550 nan 8.280 nan 0.000 0.447 141 P HA 0.134 nan 4.420 nan 0.000 0.275 141 P C 0.095 177.322 177.300 -0.122 0.000 1.270 141 P CA 0.039 62.578 63.100 -0.936 0.000 0.791 141 P CB 1.125 32.493 31.700 -0.553 0.000 1.089 142 R N -0.307 120.008 120.500 -0.308 0.000 2.092 142 R HA -0.090 4.250 4.340 -0.000 0.000 0.231 142 R C 0.154 176.507 176.300 0.088 0.000 1.119 142 R CA 0.933 56.878 56.100 -0.259 0.000 0.970 142 R CB -0.391 29.383 30.300 -0.877 0.000 0.864 142 R HN 0.463 nan 8.270 nan 0.000 0.440 143 E N 0.523 120.719 120.200 -0.005 0.000 2.606 143 E HA 0.112 4.462 4.350 -0.000 0.000 0.248 143 E C -1.020 175.618 176.600 0.063 0.000 1.005 143 E CA 0.714 57.116 56.400 0.004 0.000 0.946 143 E CB 1.063 30.736 29.700 -0.044 0.000 0.928 143 E HN 0.372 nan 8.360 nan 0.000 0.494 144 A N 3.714 126.532 122.820 -0.005 0.000 2.540 144 A HA 0.540 4.860 4.320 -0.000 0.000 0.297 144 A C -1.020 176.499 177.584 -0.109 0.000 1.056 144 A CA -0.897 51.076 52.037 -0.106 0.000 0.700 144 A CB 1.345 20.083 19.000 -0.437 0.000 1.280 144 A HN 0.405 nan 8.150 nan 0.000 0.398 145 K N 2.042 122.372 120.400 -0.116 0.000 2.274 145 K HA 0.674 4.994 4.320 -0.000 0.000 0.262 145 K C -1.448 175.069 176.600 -0.137 0.000 0.961 145 K CA -0.412 55.816 56.287 -0.099 0.000 0.833 145 K CB 1.549 34.004 32.500 -0.076 0.000 1.102 145 K HN 0.487 nan 8.250 nan 0.000 0.436 146 V N 4.371 124.203 119.914 -0.136 0.000 2.459 146 V HA 0.340 4.459 4.120 -0.000 0.000 0.295 146 V C -0.604 175.375 176.094 -0.192 0.000 1.029 146 V CA -0.798 61.376 62.300 -0.209 0.000 0.874 146 V CB 1.595 33.280 31.823 -0.230 0.000 0.985 146 V HN 0.756 nan 8.190 nan 0.000 0.438 147 Q N 3.239 122.895 119.800 -0.241 0.000 2.309 147 Q HA 0.326 4.666 4.340 -0.000 0.000 0.270 147 Q C -1.421 174.474 176.000 -0.175 0.000 1.023 147 Q CA -0.316 55.401 55.803 -0.143 0.000 0.758 147 Q CB 2.547 31.233 28.738 -0.087 0.000 1.247 147 Q HN 0.768 nan 8.270 nan 0.000 0.455 148 W N 2.730 124.023 121.300 -0.012 0.000 2.272 148 W HA 0.263 4.923 4.660 -0.000 0.000 0.318 148 W C 0.306 176.797 176.519 -0.048 0.000 1.255 148 W CA -0.138 57.201 57.345 -0.011 0.000 1.200 148 W CB 0.912 30.383 29.460 0.018 0.000 1.170 148 W HN 0.196 nan 8.180 nan 0.000 0.549 149 K N 2.858 123.391 120.400 0.222 0.000 2.601 149 K HA 0.416 4.736 4.320 -0.000 0.000 0.249 149 K C -1.601 174.963 176.600 -0.059 0.000 0.966 149 K CA -0.934 55.377 56.287 0.040 0.000 0.827 149 K CB 2.434 34.922 32.500 -0.020 0.000 1.178 149 K HN 0.211 nan 8.250 nan 0.000 0.437 150 V N 4.104 123.899 119.914 -0.199 0.000 2.350 150 V HA 0.218 4.338 4.120 -0.000 0.000 0.285 150 V C -0.695 175.154 176.094 -0.408 0.000 1.014 150 V CA -0.102 61.912 62.300 -0.478 0.000 0.831 150 V CB 0.758 32.167 31.823 -0.690 0.000 1.000 150 V HN 0.869 nan 8.190 nan 0.000 0.433 151 D N 5.050 125.257 120.400 -0.322 0.000 2.723 151 D HA -0.254 4.386 4.640 -0.000 0.000 0.236 151 D C 0.867 177.077 176.300 -0.150 0.000 1.138 151 D CA 1.473 55.353 54.000 -0.200 0.000 0.676 151 D CB -1.254 39.443 40.800 -0.172 0.000 1.069 151 D HN 1.377 nan 8.370 nan 0.000 0.430 152 N N -3.536 115.084 118.700 -0.134 0.000 2.741 152 N HA -0.280 4.460 4.740 -0.000 0.000 0.251 152 N C -0.199 175.261 175.510 -0.083 0.000 1.112 152 N CA 1.036 54.032 53.050 -0.091 0.000 0.750 152 N CB -1.130 37.316 38.487 -0.068 0.000 1.119 152 N HN 0.506 nan 8.380 nan 0.000 0.561 153 A N 0.213 122.966 122.820 -0.112 0.000 2.320 153 A HA 0.749 5.069 4.320 -0.000 0.000 0.334 153 A C 0.340 177.888 177.584 -0.060 0.000 1.147 153 A CA -0.782 51.200 52.037 -0.092 0.000 0.820 153 A CB 1.011 19.932 19.000 -0.131 0.000 1.218 153 A HN 0.267 nan 8.150 nan 0.000 0.482 154 L N 0.872 122.079 121.223 -0.028 0.000 2.439 154 L HA 0.280 4.620 4.340 -0.000 0.000 0.261 154 L C 0.307 177.185 176.870 0.014 0.000 1.153 154 L CA -0.427 54.419 54.840 0.011 0.000 0.808 154 L CB 0.693 42.760 42.059 0.014 0.000 1.126 154 L HN 0.671 nan 8.230 nan 0.000 0.460 155 Q N 1.127 120.962 119.800 0.057 0.000 2.263 155 Q HA 0.126 4.466 4.340 -0.000 0.000 0.337 155 Q C -0.016 176.011 176.000 0.044 0.000 0.906 155 Q CA -0.176 55.651 55.803 0.040 0.000 1.124 155 Q CB 0.944 29.705 28.738 0.039 0.000 1.255 155 Q HN 0.608 nan 8.270 nan 0.000 0.435 156 S N 0.084 115.807 115.700 0.039 0.000 2.702 156 S HA 0.132 4.602 4.470 -0.000 0.000 0.314 156 S C 1.387 176.004 174.600 0.029 0.000 1.244 156 S CA 1.598 59.820 58.200 0.037 0.000 1.058 156 S CB -0.060 63.156 63.200 0.027 0.000 0.783 156 S HN 0.841 nan 8.310 nan 0.000 0.503 157 G N 4.896 113.715 108.800 0.032 0.000 2.179 157 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.260 157 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.260 157 G C 0.631 175.539 174.900 0.013 0.000 0.977 157 G CA 0.458 45.571 45.100 0.023 0.000 0.641 157 G HN 0.703 nan 8.290 nan 0.000 0.533 158 N N -0.014 118.690 118.700 0.007 0.000 2.282 158 N HA 0.203 4.943 4.740 -0.000 0.000 0.185 158 N C 0.958 176.435 175.510 -0.054 0.000 1.099 158 N CA 1.052 54.087 53.050 -0.026 0.000 0.878 158 N CB 0.742 39.204 38.487 -0.042 0.000 0.993 158 N HN 0.856 nan 8.380 nan 0.000 0.481 159 S N -0.621 115.075 115.700 -0.007 0.000 2.632 159 S HA 0.635 5.105 4.470 -0.000 0.000 0.289 159 S C -0.944 173.708 174.600 0.086 0.000 1.115 159 S CA -0.677 57.533 58.200 0.018 0.000 0.889 159 S CB 2.899 66.130 63.200 0.051 0.000 1.116 159 S HN -0.018 nan 8.310 nan 0.000 0.486 160 Q N 0.188 120.054 119.800 0.111 0.000 2.377 160 Q HA 0.474 4.814 4.340 -0.000 0.000 0.279 160 Q C -1.537 174.550 176.000 0.145 0.000 1.049 160 Q CA -0.696 55.172 55.803 0.108 0.000 0.825 160 Q CB 2.662 31.441 28.738 0.069 0.000 1.401 160 Q HN 0.889 nan 8.270 nan 0.000 0.404 161 E N -0.094 120.182 120.200 0.127 0.000 2.359 161 E HA 0.787 5.137 4.350 -0.000 0.000 0.266 161 E C -1.268 175.394 176.600 0.104 0.000 0.920 161 E CA -0.850 55.630 56.400 0.133 0.000 0.788 161 E CB 2.395 32.173 29.700 0.130 0.000 1.279 161 E HN 0.300 nan 8.360 nan 0.000 0.438 162 S N 0.728 116.495 115.700 0.111 0.000 2.536 162 S HA 0.513 4.983 4.470 -0.000 0.000 0.271 162 S C -1.505 173.164 174.600 0.114 0.000 1.134 162 S CA -0.618 57.640 58.200 0.096 0.000 0.897 162 S CB 1.615 64.866 63.200 0.084 0.000 1.094 162 S HN 0.434 nan 8.310 nan 0.000 0.473 163 V N 3.463 123.441 119.914 0.106 0.000 2.680 163 V HA 0.605 4.725 4.120 -0.000 0.000 0.309 163 V C 0.633 176.799 176.094 0.120 0.000 1.052 163 V CA -0.766 61.610 62.300 0.128 0.000 0.908 163 V CB 1.868 33.760 31.823 0.114 0.000 1.001 163 V HN 1.034 nan 8.190 nan 0.000 0.431 164 T N 0.490 115.122 114.554 0.130 0.000 2.788 164 T HA 0.394 4.744 4.350 -0.000 0.000 0.287 164 T C -0.010 174.782 174.700 0.155 0.000 1.007 164 T CA -0.648 61.516 62.100 0.107 0.000 1.005 164 T CB 0.903 69.811 68.868 0.066 0.000 1.012 164 T HN 0.576 nan 8.240 nan 0.000 0.530 165 E N 0.686 120.946 120.200 0.100 0.000 2.374 165 E HA 0.089 4.439 4.350 -0.000 0.000 0.260 165 E C 0.201 176.802 176.600 0.001 0.000 1.101 165 E CA -0.300 56.165 56.400 0.108 0.000 0.907 165 E CB 0.591 30.326 29.700 0.058 0.000 1.014 165 E HN 0.743 nan 8.360 nan 0.000 0.427 166 Q N 1.483 121.229 119.800 -0.090 0.000 2.286 166 Q HA -0.087 4.253 4.340 -0.000 0.000 0.290 166 Q C -0.587 175.244 176.000 -0.281 0.000 1.049 166 Q CA 0.069 55.570 55.803 -0.503 0.000 0.923 166 Q CB 0.437 28.878 28.738 -0.494 0.000 1.183 166 Q HN 0.302 nan 8.270 nan 0.000 0.383 167 D N 1.523 121.739 120.400 -0.307 0.000 2.458 167 D HA -0.057 4.583 4.640 -0.000 0.000 0.243 167 D C 0.910 177.112 176.300 -0.164 0.000 1.146 167 D CA 0.702 54.592 54.000 -0.183 0.000 0.877 167 D CB 0.899 41.602 40.800 -0.163 0.000 1.176 167 D HN 0.596 nan 8.370 nan 0.000 0.461 168 S N 3.308 118.941 115.700 -0.110 0.000 2.423 168 S HA -0.164 4.306 4.470 -0.000 0.000 0.231 168 S C 1.334 175.870 174.600 -0.105 0.000 1.014 168 S CA 0.839 58.981 58.200 -0.097 0.000 0.965 168 S CB -0.057 63.110 63.200 -0.055 0.000 0.785 168 S HN 0.546 nan 8.310 nan 0.000 0.495 169 K N 0.938 121.280 120.400 -0.097 0.000 2.287 169 K HA 0.088 4.408 4.320 -0.000 0.000 0.199 169 K C 1.046 177.585 176.600 -0.103 0.000 1.061 169 K CA 1.018 57.252 56.287 -0.088 0.000 0.976 169 K CB 0.001 32.465 32.500 -0.061 0.000 0.898 169 K HN 0.566 nan 8.250 nan 0.000 0.492 170 D N -0.818 119.514 120.400 -0.112 0.000 2.398 170 D HA 0.066 4.706 4.640 -0.000 0.000 0.210 170 D C -0.173 176.030 176.300 -0.162 0.000 1.094 170 D CA -0.115 53.816 54.000 -0.114 0.000 0.839 170 D CB 0.549 41.302 40.800 -0.078 0.000 0.963 170 D HN -0.158 nan 8.370 nan 0.000 0.506 171 S N -0.610 114.964 115.700 -0.211 0.000 3.533 171 S HA -0.184 4.286 4.470 -0.000 0.000 0.347 171 S C 0.498 174.929 174.600 -0.283 0.000 1.101 171 S CA 1.094 59.124 58.200 -0.283 0.000 1.009 171 S CB -2.472 60.536 63.200 -0.320 0.000 0.916 171 S HN 0.848 nan 8.310 nan 0.000 0.496 172 T N -1.666 112.727 114.554 -0.268 0.000 2.937 172 T HA 0.784 5.134 4.350 -0.000 0.000 0.283 172 T C -0.500 173.906 174.700 -0.489 0.000 1.012 172 T CA -0.687 61.271 62.100 -0.237 0.000 0.997 172 T CB 1.222 70.020 68.868 -0.117 0.000 1.136 172 T HN 0.134 nan 8.240 nan 0.000 0.551 173 Y N -0.672 119.369 120.300 -0.432 0.000 2.524 173 Y HA 0.670 5.220 4.550 -0.000 0.000 0.344 173 Y C 0.366 175.814 175.900 -0.752 0.000 1.012 173 Y CA -0.841 56.900 58.100 -0.597 0.000 1.068 173 Y CB 2.719 40.699 38.460 -0.799 0.000 1.249 173 Y HN 0.753 nan 8.280 nan 0.000 0.468 174 S N 2.248 117.865 115.700 -0.139 0.000 2.536 174 S HA 0.693 5.163 4.470 -0.000 0.000 0.287 174 S C -1.663 173.085 174.600 0.247 0.000 1.101 174 S CA -0.734 57.523 58.200 0.095 0.000 0.950 174 S CB 1.530 64.794 63.200 0.106 0.000 1.056 174 S HN 0.570 nan 8.310 nan 0.000 0.481 175 L N 2.108 123.572 121.223 0.403 0.000 2.408 175 L HA 0.774 5.114 4.340 -0.000 0.000 0.268 175 L C -0.791 176.217 176.870 0.230 0.000 0.986 175 L CA -0.165 54.859 54.840 0.307 0.000 0.820 175 L CB 2.014 44.277 42.059 0.341 0.000 1.303 175 L HN 0.650 nan 8.230 nan 0.000 0.411 176 S N 2.664 118.478 115.700 0.189 0.000 2.552 176 S HA 0.615 5.085 4.470 -0.000 0.000 0.314 176 S C -1.032 173.685 174.600 0.195 0.000 1.099 176 S CA -0.382 57.934 58.200 0.193 0.000 1.070 176 S CB 1.502 64.799 63.200 0.162 0.000 0.998 176 S HN 0.660 nan 8.310 nan 0.000 0.474 177 S N 3.361 119.211 115.700 0.250 0.000 2.502 177 S HA 0.734 5.204 4.470 -0.000 0.000 0.304 177 S C -0.887 173.989 174.600 0.460 0.000 1.097 177 S CA -0.370 58.029 58.200 0.331 0.000 1.045 177 S CB 1.258 64.653 63.200 0.325 0.000 1.019 177 S HN 0.740 nan 8.310 nan 0.000 0.481 178 T N 4.775 119.531 114.554 0.337 0.000 2.824 178 T HA 0.505 4.855 4.350 -0.000 0.000 0.282 178 T C -1.088 173.600 174.700 -0.019 0.000 0.993 178 T CA -0.450 61.765 62.100 0.191 0.000 0.967 178 T CB 1.215 70.136 68.868 0.089 0.000 0.960 178 T HN 0.533 nan 8.240 nan 0.000 0.441 179 L N 3.439 124.453 121.223 -0.349 0.000 2.296 179 L HA 0.679 5.019 4.340 -0.000 0.000 0.286 179 L C -0.503 176.171 176.870 -0.326 0.000 1.023 179 L CA 0.161 54.629 54.840 -0.621 0.000 0.812 179 L CB 1.361 42.558 42.059 -1.437 0.000 1.223 179 L HN 0.612 nan 8.230 nan 0.000 0.421 180 T N 6.179 120.611 114.554 -0.202 0.000 2.809 180 T HA 0.741 5.091 4.350 -0.000 0.000 0.284 180 T C -0.748 173.905 174.700 -0.079 0.000 0.992 180 T CA -0.293 61.730 62.100 -0.129 0.000 0.957 180 T CB 1.104 69.922 68.868 -0.084 0.000 0.942 180 T HN 0.319 nan 8.240 nan 0.000 0.439 181 L N 1.883 123.071 121.223 -0.058 0.000 2.277 181 L HA 0.715 5.055 4.340 -0.000 0.000 0.254 181 L C 0.628 177.504 176.870 0.009 0.000 1.044 181 L CA -0.935 53.917 54.840 0.020 0.000 0.842 181 L CB 1.540 43.677 42.059 0.130 0.000 1.422 181 L HN 0.717 nan 8.230 nan 0.000 0.422 182 S N -0.912 114.817 115.700 0.048 0.000 2.632 182 S HA 0.277 4.747 4.470 -0.000 0.000 0.267 182 S C 0.856 175.502 174.600 0.075 0.000 1.276 182 S CA -0.389 57.833 58.200 0.037 0.000 0.998 182 S CB 0.821 64.046 63.200 0.041 0.000 0.953 182 S HN 0.663 nan 8.310 nan 0.000 0.547 183 K N 0.567 121.001 120.400 0.057 0.000 2.209 183 K HA -0.101 4.219 4.320 -0.000 0.000 0.204 183 K C 2.054 178.739 176.600 0.142 0.000 1.048 183 K CA 1.166 57.520 56.287 0.111 0.000 0.940 183 K CB -0.762 31.778 32.500 0.067 0.000 0.729 183 K HN 0.758 nan 8.250 nan 0.000 0.451 184 A N 1.544 124.415 122.820 0.085 0.000 1.873 184 A HA -0.166 4.154 4.320 -0.000 0.000 0.215 184 A C 1.591 179.205 177.584 0.050 0.000 1.186 184 A CA 1.897 53.967 52.037 0.055 0.000 0.616 184 A CB -0.445 18.574 19.000 0.033 0.000 0.823 184 A HN 0.358 nan 8.150 nan 0.000 0.442 185 D N -1.827 118.626 120.400 0.089 0.000 2.149 185 D HA -0.101 4.539 4.640 -0.000 0.000 0.201 185 D C 1.647 178.048 176.300 0.169 0.000 0.972 185 D CA 1.202 55.260 54.000 0.097 0.000 0.835 185 D CB -0.496 40.402 40.800 0.164 0.000 0.966 185 D HN 0.548 nan 8.370 nan 0.000 0.476 186 Y N 2.014 122.383 120.300 0.116 0.000 2.165 186 Y HA -0.176 4.374 4.550 -0.000 0.000 0.286 186 Y C 1.510 177.507 175.900 0.162 0.000 1.155 186 Y CA 1.535 59.743 58.100 0.179 0.000 1.164 186 Y CB -0.066 38.413 38.460 0.031 0.000 0.978 186 Y HN -0.004 nan 8.280 nan 0.000 0.513 187 E N -0.418 119.761 120.200 -0.035 0.000 2.489 187 E HA -0.042 4.308 4.350 -0.000 0.000 0.193 187 E C 1.391 177.895 176.600 -0.160 0.000 1.057 187 E CA 0.127 56.443 56.400 -0.139 0.000 0.866 187 E CB 0.059 29.738 29.700 -0.035 0.000 0.916 187 E HN 0.498 nan 8.360 nan 0.000 0.500 188 K N 0.165 120.400 120.400 -0.276 0.000 2.393 188 K HA 0.072 4.392 4.320 -0.000 0.000 0.193 188 K C 0.241 176.491 176.600 -0.583 0.000 1.026 188 K CA 0.375 56.394 56.287 -0.448 0.000 1.064 188 K CB 0.416 32.557 32.500 -0.598 0.000 0.833 188 K HN 0.113 nan 8.250 nan 0.000 0.521 189 H N -0.714 118.343 119.070 -0.022 0.000 2.797 189 H HA 0.199 4.755 4.556 -0.000 0.000 0.372 189 H C 0.277 175.581 175.328 -0.040 0.000 1.168 189 H CA -0.565 55.437 56.048 -0.078 0.000 1.163 189 H CB 2.236 31.878 29.762 -0.200 0.000 1.778 189 H HN -0.182 nan 8.280 nan 0.000 0.551 190 K N 0.930 121.355 120.400 0.041 0.000 2.266 190 K HA 0.133 4.453 4.320 -0.000 0.000 0.209 190 K C 0.124 176.740 176.600 0.027 0.000 1.065 190 K CA 0.244 56.560 56.287 0.048 0.000 0.946 190 K CB 0.676 33.189 32.500 0.021 0.000 1.069 190 K HN 0.187 nan 8.250 nan 0.000 0.472 191 V N 2.620 122.456 119.914 -0.131 0.000 2.385 191 V HA 0.259 4.379 4.120 -0.000 0.000 0.269 191 V C -1.604 174.231 176.094 -0.432 0.000 1.043 191 V CA -0.548 61.643 62.300 -0.181 0.000 0.906 191 V CB 0.334 32.080 31.823 -0.127 0.000 0.995 191 V HN 0.183 nan 8.190 nan 0.000 0.467 192 Y N 5.655 125.727 120.300 -0.380 0.000 2.369 192 Y HA 0.739 5.289 4.550 -0.000 0.000 0.337 192 Y C 0.491 176.235 175.900 -0.260 0.000 0.961 192 Y CA -0.112 57.759 58.100 -0.381 0.000 1.186 192 Y CB 1.661 39.686 38.460 -0.726 0.000 1.139 192 Y HN 0.820 nan 8.280 nan 0.000 0.494 193 A N 2.082 124.925 122.820 0.039 0.000 2.374 193 A HA 0.694 5.014 4.320 -0.000 0.000 0.317 193 A C -1.326 176.271 177.584 0.023 0.000 1.094 193 A CA -0.701 51.355 52.037 0.031 0.000 0.765 193 A CB 1.155 20.129 19.000 -0.042 0.000 1.268 193 A HN 0.805 nan 8.150 nan 0.000 0.438 194 c N 1.936 120.434 118.600 -0.171 0.000 2.321 194 c HA 0.657 5.227 4.570 -0.000 0.000 0.323 194 c C -0.216 173.689 174.090 -0.308 0.000 1.191 194 c CA -0.351 55.684 56.329 -0.490 0.000 1.455 194 c CB -0.586 41.553 42.510 -0.618 0.000 2.083 194 c HN 0.924 nan 8.230 nan 0.000 0.442 195 E N 4.392 124.424 120.200 -0.280 0.000 2.134 195 E HA 0.591 4.941 4.350 -0.000 0.000 0.278 195 E C -1.048 175.429 176.600 -0.206 0.000 0.959 195 E CA -0.344 55.940 56.400 -0.193 0.000 0.783 195 E CB 1.229 30.848 29.700 -0.135 0.000 1.095 195 E HN 0.626 nan 8.360 nan 0.000 0.399 196 V N 4.016 123.820 119.914 -0.183 0.000 2.427 196 V HA 0.334 4.454 4.120 -0.000 0.000 0.286 196 V C -0.061 175.955 176.094 -0.129 0.000 1.034 196 V CA -0.606 61.585 62.300 -0.181 0.000 0.893 196 V CB 1.810 33.511 31.823 -0.204 0.000 0.982 196 V HN 0.730 nan 8.190 nan 0.000 0.452 197 T N 4.261 118.744 114.554 -0.119 0.000 2.809 197 T HA 0.518 4.868 4.350 -0.000 0.000 0.296 197 T C -0.934 173.735 174.700 -0.052 0.000 1.015 197 T CA -0.256 61.795 62.100 -0.081 0.000 0.954 197 T CB 0.221 69.041 68.868 -0.079 0.000 0.950 197 T HN 0.863 nan 8.240 nan 0.000 0.450 198 H N 1.233 120.214 119.070 -0.148 0.000 2.961 198 H HA 0.347 4.903 4.556 -0.000 0.000 0.371 198 H C 0.739 176.018 175.328 -0.081 0.000 1.190 198 H CA -0.611 55.348 56.048 -0.148 0.000 1.138 198 H CB 1.743 31.379 29.762 -0.210 0.000 1.816 198 H HN 0.377 nan 8.280 nan 0.000 0.551 199 Q N 2.339 121.653 119.800 -0.809 0.000 2.437 199 Q HA -0.027 4.313 4.340 -0.000 0.000 0.210 199 Q C 0.772 176.599 176.000 -0.288 0.000 0.972 199 Q CA 1.344 56.868 55.803 -0.465 0.000 0.903 199 Q CB -0.012 28.491 28.738 -0.393 0.000 0.967 199 Q HN 0.897 nan 8.270 nan 0.000 0.486 200 G N -0.032 108.642 108.800 -0.211 0.000 3.189 200 G HA2 0.232 4.192 3.960 -0.000 0.000 0.225 200 G HA3 0.232 4.192 3.960 -0.000 0.000 0.225 200 G C 0.118 175.086 174.900 0.113 0.000 1.159 200 G CA -0.280 44.895 45.100 0.126 0.000 0.763 200 G HN 0.117 nan 8.290 nan 0.000 0.549 201 L N 1.563 122.820 121.223 0.055 0.000 2.298 201 L HA 0.216 4.556 4.340 -0.000 0.000 0.284 201 L C 1.723 178.586 176.870 -0.010 0.000 1.013 201 L CA -0.616 54.238 54.840 0.023 0.000 0.824 201 L CB 1.966 44.035 42.059 0.015 0.000 1.221 201 L HN 0.191 nan 8.230 nan 0.000 0.418 202 S N 1.056 116.751 115.700 -0.009 0.000 2.402 202 S HA -0.101 4.369 4.470 -0.000 0.000 0.233 202 S C 0.719 175.304 174.600 -0.024 0.000 1.030 202 S CA 0.869 59.060 58.200 -0.016 0.000 1.003 202 S CB -0.254 62.939 63.200 -0.011 0.000 0.813 202 S HN 0.718 nan 8.310 nan 0.000 0.477 203 S N -0.114 115.570 115.700 -0.027 0.000 2.537 203 S HA 0.611 5.081 4.470 -0.000 0.000 0.270 203 S C -3.544 171.031 174.600 -0.041 0.000 1.142 203 S CA -1.715 56.465 58.200 -0.033 0.000 0.870 203 S CB 1.055 64.237 63.200 -0.030 0.000 1.112 203 S HN -0.024 nan 8.310 nan 0.000 0.466 204 P HA 0.089 nan 4.420 nan 0.000 0.255 204 P C -0.638 176.621 177.300 -0.068 0.000 1.161 204 P CA 0.066 63.129 63.100 -0.062 0.000 0.768 204 P CB 0.118 31.780 31.700 -0.063 0.000 0.746 205 V N 4.795 124.662 119.914 -0.080 0.000 2.583 205 V HA 0.194 4.314 4.120 -0.000 0.000 0.287 205 V C 0.713 176.744 176.094 -0.105 0.000 1.051 205 V CA 0.467 62.715 62.300 -0.088 0.000 1.010 205 V CB 1.164 32.927 31.823 -0.101 0.000 0.988 205 V HN 0.472 nan 8.190 nan 0.000 0.478 206 T N 5.552 120.051 114.554 -0.091 0.000 2.864 206 T HA 0.369 4.719 4.350 -0.000 0.000 0.299 206 T C -0.367 174.286 174.700 -0.078 0.000 1.011 206 T CA -0.734 61.310 62.100 -0.093 0.000 0.975 206 T CB 0.847 69.670 68.868 -0.074 0.000 0.962 206 T HN 0.415 nan 8.240 nan 0.000 0.448 207 K N 2.624 122.971 120.400 -0.088 0.000 2.159 207 K HA 0.789 5.109 4.320 -0.000 0.000 0.266 207 K C -0.086 176.517 176.600 0.004 0.000 0.975 207 K CA -0.469 55.791 56.287 -0.045 0.000 0.865 207 K CB 1.853 34.312 32.500 -0.067 0.000 1.087 207 K HN 0.846 nan 8.250 nan 0.000 0.446 208 S N 1.091 116.830 115.700 0.066 0.000 2.661 208 S HA 0.782 5.252 4.470 -0.000 0.000 0.268 208 S C -1.100 173.627 174.600 0.212 0.000 1.162 208 S CA -0.995 57.257 58.200 0.086 0.000 0.817 208 S CB 1.157 64.353 63.200 -0.007 0.000 1.141 208 S HN 0.490 nan 8.310 nan 0.000 0.477 209 F N -1.166 118.877 119.950 0.156 0.000 2.713 209 F HA 0.730 5.257 4.527 -0.000 0.000 0.311 209 F C -1.724 174.186 175.800 0.183 0.000 1.141 209 F CA -1.046 57.041 58.000 0.144 0.000 0.939 209 F CB 0.882 39.967 39.000 0.141 0.000 1.325 209 F HN 0.545 nan 8.300 nan 0.000 0.453 210 N N 1.669 120.619 118.700 0.416 0.000 2.408 210 N HA 0.265 5.005 4.740 -0.000 0.000 0.280 210 N C -0.938 174.835 175.510 0.437 0.000 1.002 210 N CA -0.725 52.503 53.050 0.297 0.000 0.907 210 N CB 2.240 40.828 38.487 0.169 0.000 1.161 210 N HN 0.765 nan 8.380 nan 0.000 0.488 211 R N 1.517 122.251 120.500 0.390 0.000 2.501 211 R HA 0.109 4.449 4.340 -0.000 0.000 0.319 211 R C 0.217 176.620 176.300 0.172 0.000 0.913 211 R CA 0.786 57.058 56.100 0.287 0.000 1.104 211 R CB -0.578 29.727 30.300 0.009 0.000 0.901 211 R HN 0.786 nan 8.270 nan 0.000 0.407 212 G N 3.259 112.151 108.800 0.154 0.000 3.439 212 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.684 212 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.684 212 G C -1.066 173.888 174.900 0.090 0.000 1.005 212 G CA -0.474 44.681 45.100 0.092 0.000 0.837 212 G HN 0.594 nan 8.290 nan 0.000 0.470 213 E N 0.000 120.238 120.200 0.063 0.000 2.725 213 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 213 E CA 0.000 56.434 56.400 0.058 0.000 0.976 213 E CB 0.000 29.744 29.700 0.073 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440