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 3csn_1_D DATA FIRST_RESID 1 DATA SEQUENCE PAFSVNYDSS FGGYSIHDYL GQWASTFGXX XXXXXXXXDA NSGGFYGGSL DATA SEQUENCE SGSQYAISST ANQVTAFVAG GNLTYTLFNE PAHTLYGQLD SLSFGDGLSG DATA SEQUENCE GDTSPYSIQV PDVSFGGLNL SSLQAQGHDG VVHQVVYGLM SGDTGALETA DATA SEQUENCE LNGILDDYGL SVNSTFDQVA AAT 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.354 177.300 0.090 0.000 1.155 1 P CA 0.000 63.141 63.100 0.069 0.000 0.800 1 P CB 0.000 31.738 31.700 0.064 0.000 0.726 2 A N 1.615 124.494 122.820 0.099 0.000 2.427 2 A HA 0.638 4.958 4.320 -0.000 0.000 0.298 2 A C -0.996 176.689 177.584 0.169 0.000 1.036 2 A CA -0.793 51.328 52.037 0.139 0.000 0.701 2 A CB 1.276 20.342 19.000 0.111 0.000 1.250 2 A HN 0.370 nan 8.150 nan 0.000 0.412 3 F N 3.551 123.562 119.950 0.100 0.000 2.571 3 F HA 0.398 4.925 4.527 -0.000 0.000 0.384 3 F C 0.876 176.711 175.800 0.059 0.000 1.058 3 F CA 1.331 59.387 58.000 0.093 0.000 1.200 3 F CB 0.556 39.627 39.000 0.118 0.000 1.077 3 F HN 0.688 nan 8.300 nan 0.000 0.558 4 S N 4.992 120.358 115.700 -0.557 0.000 2.841 4 S HA 0.872 5.342 4.470 -0.000 0.000 0.318 4 S C -0.799 173.449 174.600 -0.588 0.000 1.127 4 S CA -0.534 57.425 58.200 -0.403 0.000 0.883 4 S CB 1.811 64.903 63.200 -0.181 0.000 1.271 4 S HN 1.184 nan 8.310 nan 0.000 0.567 5 V N 1.122 120.862 119.914 -0.289 0.000 2.871 5 V HA 0.608 4.728 4.120 -0.000 0.000 0.283 5 V C -2.448 173.579 176.094 -0.112 0.000 1.422 5 V CA -0.436 61.718 62.300 -0.244 0.000 0.943 5 V CB 1.753 33.487 31.823 -0.149 0.000 1.125 5 V HN 1.117 nan 8.190 nan 0.000 0.440 6 N N 5.357 123.959 118.700 -0.165 0.000 2.352 6 N HA 0.747 5.487 4.740 -0.000 0.000 0.291 6 N C -1.215 174.170 175.510 -0.208 0.000 1.040 6 N CA -0.221 52.714 53.050 -0.192 0.000 0.864 6 N CB 1.857 40.233 38.487 -0.184 0.000 1.440 6 N HN 0.794 nan 8.380 nan 0.000 0.483 7 Y N -0.344 119.777 120.300 -0.298 0.000 2.705 7 Y HA 0.661 5.211 4.550 -0.000 0.000 0.332 7 Y C -0.522 175.254 175.900 -0.206 0.000 1.157 7 Y CA -1.329 56.520 58.100 -0.419 0.000 1.091 7 Y CB 0.444 38.475 38.460 -0.716 0.000 1.301 7 Y HN 0.279 nan 8.280 nan 0.000 0.488 8 D N -0.563 119.875 120.400 0.064 0.000 2.294 8 D HA 0.333 4.973 4.640 -0.000 0.000 0.250 8 D C 0.646 177.035 176.300 0.149 0.000 1.058 8 D CA -0.225 53.832 54.000 0.094 0.000 0.950 8 D CB 2.076 43.003 40.800 0.212 0.000 1.158 8 D HN 0.617 nan 8.370 nan 0.000 0.453 9 S N 0.218 115.933 115.700 0.026 0.000 2.402 9 S HA -0.194 4.276 4.470 -0.000 0.000 0.233 9 S C 1.878 176.494 174.600 0.026 0.000 1.030 9 S CA 1.466 59.690 58.200 0.041 0.000 1.003 9 S CB -0.374 62.822 63.200 -0.008 0.000 0.813 9 S HN 0.643 nan 8.310 nan 0.000 0.477 10 S N 0.753 116.380 115.700 -0.121 0.000 2.447 10 S HA 0.021 4.491 4.470 -0.000 0.000 0.233 10 S C 1.030 175.462 174.600 -0.280 0.000 1.006 10 S CA 0.678 58.704 58.200 -0.291 0.000 0.957 10 S CB -0.531 62.345 63.200 -0.540 0.000 0.773 10 S HN 0.493 nan 8.310 nan 0.000 0.507 11 F N 1.788 121.815 119.950 0.128 0.000 2.639 11 F HA 0.486 5.013 4.527 -0.000 0.000 0.302 11 F C 2.159 178.028 175.800 0.115 0.000 1.097 11 F CA -0.616 57.452 58.000 0.113 0.000 1.294 11 F CB -0.419 38.350 39.000 -0.385 0.000 1.027 11 F HN 0.263 nan 8.300 nan 0.000 0.550 12 G N 0.583 109.549 108.800 0.277 0.000 2.418 12 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.217 12 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.217 12 G C 1.973 176.975 174.900 0.170 0.000 1.158 12 G CA 0.986 46.208 45.100 0.204 0.000 0.771 12 G HN 0.485 nan 8.290 nan 0.000 0.545 13 G N -0.462 108.433 108.800 0.159 0.000 2.408 13 G HA2 0.048 4.008 3.960 -0.000 0.000 0.215 13 G HA3 0.048 4.008 3.960 -0.000 0.000 0.215 13 G C 0.495 175.448 174.900 0.089 0.000 1.156 13 G CA -0.265 44.871 45.100 0.059 0.000 0.793 13 G HN 0.358 nan 8.290 nan 0.000 0.535 14 Y N 2.067 122.483 120.300 0.193 0.000 2.811 14 Y HA 0.174 4.724 4.550 0.000 0.000 0.334 14 Y C 1.475 177.516 175.900 0.234 0.000 1.247 14 Y CA 0.012 58.272 58.100 0.268 0.000 1.526 14 Y CB 0.490 39.217 38.460 0.445 0.000 1.284 14 Y HN 0.155 nan 8.280 nan 0.000 0.586 15 S N 2.682 118.537 115.700 0.259 0.000 2.617 15 S HA 0.223 4.693 4.470 -0.000 0.000 0.269 15 S C 1.088 175.694 174.600 0.011 0.000 1.292 15 S CA -0.775 57.455 58.200 0.049 0.000 1.010 15 S CB 0.610 63.836 63.200 0.042 0.000 0.944 15 S HN 0.669 nan 8.310 nan 0.000 0.536 16 I N 1.060 121.425 120.570 -0.342 0.000 2.248 16 I HA -0.238 3.932 4.170 -0.000 0.000 0.248 16 I C 2.723 178.877 176.117 0.062 0.000 1.107 16 I CA 1.832 62.963 61.300 -0.282 0.000 1.373 16 I CB -0.608 37.214 38.000 -0.296 0.000 1.055 16 I HN 0.846 nan 8.210 nan 0.000 0.418 17 H N 1.142 120.205 119.070 -0.011 0.000 2.423 17 H HA -0.156 4.400 4.556 0.000 0.000 0.297 17 H C 1.541 176.921 175.328 0.085 0.000 1.075 17 H CA 1.671 57.732 56.048 0.022 0.000 1.342 17 H CB 0.092 29.856 29.762 0.004 0.000 1.395 17 H HN 0.307 nan 8.280 nan 0.000 0.530 18 D N -0.109 120.453 120.400 0.270 0.000 2.117 18 D HA -0.154 4.486 4.640 -0.000 0.000 0.198 18 D C 1.981 178.428 176.300 0.246 0.000 0.982 18 D CA 0.857 55.037 54.000 0.300 0.000 0.828 18 D CB -0.640 40.423 40.800 0.437 0.000 0.967 18 D HN 0.420 nan 8.370 nan 0.000 0.464 19 Y N 1.134 121.523 120.300 0.148 0.000 2.109 19 Y HA -0.174 4.376 4.550 -0.000 0.000 0.285 19 Y C 1.986 177.854 175.900 -0.053 0.000 1.131 19 Y CA 1.139 59.243 58.100 0.008 0.000 1.121 19 Y CB -0.480 37.967 38.460 -0.021 0.000 0.987 19 Y HN -0.150 nan 8.280 nan 0.000 0.495 20 L N 0.583 121.706 121.223 -0.167 0.000 2.127 20 L HA -0.156 4.184 4.340 -0.000 0.000 0.211 20 L C 2.708 179.474 176.870 -0.173 0.000 1.089 20 L CA 1.985 56.654 54.840 -0.286 0.000 0.757 20 L CB -1.599 40.300 42.059 -0.267 0.000 0.899 20 L HN 0.442 nan 8.230 nan 0.000 0.434 21 G N -1.614 107.071 108.800 -0.192 0.000 2.421 21 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.216 21 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.216 21 G C 1.523 176.392 174.900 -0.053 0.000 1.171 21 G CA 0.444 45.464 45.100 -0.133 0.000 0.775 21 G HN 0.445 nan 8.290 nan 0.000 0.543 22 Q N -1.286 118.481 119.800 -0.056 0.000 2.172 22 Q HA -0.086 4.254 4.340 -0.000 0.000 0.200 22 Q C 2.187 178.146 176.000 -0.068 0.000 0.964 22 Q CA 0.909 56.688 55.803 -0.040 0.000 0.855 22 Q CB -0.160 28.571 28.738 -0.011 0.000 0.918 22 Q HN 0.690 nan 8.270 nan 0.000 0.444 23 W N 1.166 122.240 121.300 -0.376 0.000 2.379 23 W HA -0.153 4.507 4.660 -0.000 0.000 0.307 23 W C 2.217 178.673 176.519 -0.105 0.000 1.200 23 W CA 1.898 59.046 57.345 -0.329 0.000 1.297 23 W CB -0.228 28.868 29.460 -0.607 0.000 1.140 23 W HN 0.058 nan 8.180 nan 0.000 0.507 24 A N -0.707 122.213 122.820 0.166 0.000 2.067 24 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 24 A C 1.976 179.549 177.584 -0.018 0.000 1.158 24 A CA 1.945 54.022 52.037 0.067 0.000 0.661 24 A CB -1.129 17.950 19.000 0.132 0.000 0.801 24 A HN 0.324 nan 8.150 nan 0.000 0.452 25 S N -0.417 115.262 115.700 -0.035 0.000 2.377 25 S HA -0.121 4.349 4.470 -0.000 0.000 0.223 25 S C 2.184 176.745 174.600 -0.065 0.000 1.030 25 S CA 2.055 60.235 58.200 -0.033 0.000 0.970 25 S CB -0.540 62.649 63.200 -0.018 0.000 0.830 25 S HN 0.790 nan 8.310 nan 0.000 0.473 26 T N -1.542 112.948 114.554 -0.107 0.000 3.023 26 T HA 0.077 4.427 4.350 -0.000 0.000 0.266 26 T C 1.521 176.109 174.700 -0.188 0.000 1.093 26 T CA 0.542 62.565 62.100 -0.129 0.000 1.129 26 T CB -0.547 68.251 68.868 -0.118 0.000 0.899 26 T HN 0.387 nan 8.240 nan 0.000 0.491 27 F N 2.663 122.355 119.950 -0.429 0.000 2.187 27 F HA 0.359 4.886 4.527 -0.000 0.000 0.295 27 F C 1.473 177.111 175.800 -0.270 0.000 1.091 27 F CA 0.964 58.681 58.000 -0.472 0.000 1.308 27 F CB -0.496 37.993 39.000 -0.853 0.000 1.030 27 F HN 0.579 nan 8.300 nan 0.000 0.487 40 A N 2.093 124.905 122.820 -0.015 0.000 2.384 40 A HA 0.827 5.147 4.320 -0.000 0.000 0.312 40 A C -0.846 176.720 177.584 -0.028 0.000 1.113 40 A CA -0.670 51.358 52.037 -0.015 0.000 0.779 40 A CB 1.666 20.669 19.000 0.005 0.000 1.307 40 A HN 0.287 nan 8.150 nan 0.000 0.436 41 N N 0.086 118.765 118.700 -0.035 0.000 2.461 41 N HA 0.547 5.287 4.740 -0.000 0.000 0.284 41 N C -0.353 175.134 175.510 -0.038 0.000 1.049 41 N CA 0.259 53.278 53.050 -0.053 0.000 0.889 41 N CB 1.698 40.135 38.487 -0.084 0.000 1.365 41 N HN 0.806 nan 8.380 nan 0.000 0.499 42 S N 1.438 117.107 115.700 -0.051 0.000 2.788 42 S HA 0.879 5.349 4.470 -0.000 0.000 0.291 42 S C 0.572 175.099 174.600 -0.122 0.000 1.061 42 S CA -0.529 57.643 58.200 -0.047 0.000 0.923 42 S CB 0.693 63.871 63.200 -0.037 0.000 1.339 42 S HN 0.444 nan 8.310 nan 0.000 0.591 43 G N -1.257 107.465 108.800 -0.131 0.000 2.671 43 G HA2 0.699 4.659 3.960 -0.000 0.000 0.275 43 G HA3 0.699 4.659 3.960 -0.000 0.000 0.275 43 G C -0.237 174.339 174.900 -0.541 0.000 1.368 43 G CA -0.677 44.130 45.100 -0.488 0.000 1.044 43 G HN 1.200 nan 8.290 nan 0.000 0.543 44 G N -1.850 106.389 108.800 -0.936 0.000 2.696 44 G HA2 0.584 4.544 3.960 -0.000 0.000 0.295 44 G HA3 0.584 4.544 3.960 -0.000 0.000 0.295 44 G C -1.661 172.850 174.900 -0.648 0.000 1.398 44 G CA -0.688 44.081 45.100 -0.551 0.000 0.920 44 G HN 0.336 nan 8.290 nan 0.000 0.492 45 F N -0.384 119.565 119.950 -0.000 0.000 2.483 45 F HA 0.591 5.118 4.527 -0.000 0.000 0.329 45 F C -0.363 175.613 175.800 0.293 0.000 1.064 45 F CA -0.798 57.281 58.000 0.131 0.000 0.986 45 F CB 2.115 41.200 39.000 0.142 0.000 1.218 45 F HN 0.470 nan 8.300 nan 0.000 0.484 46 Y N 0.350 120.898 120.300 0.414 0.000 2.328 46 Y HA 0.531 5.081 4.550 -0.000 0.000 0.337 46 Y C 0.389 176.395 175.900 0.177 0.000 0.966 46 Y CA -0.522 57.752 58.100 0.290 0.000 1.136 46 Y CB 1.445 40.063 38.460 0.263 0.000 1.170 46 Y HN 0.777 nan 8.280 nan 0.000 0.470 47 G N 2.865 111.388 108.800 -0.463 0.000 2.131 47 G HA2 0.213 4.173 3.960 -0.000 0.000 0.201 47 G HA3 0.213 4.173 3.960 -0.000 0.000 0.201 47 G C 0.031 174.848 174.900 -0.137 0.000 1.000 47 G CA -0.058 44.822 45.100 -0.367 0.000 0.680 47 G HN 1.768 nan 8.290 nan 0.000 0.514 48 G N -1.950 106.808 108.800 -0.070 0.000 2.315 48 G HA2 0.662 4.622 3.960 -0.000 0.000 0.294 48 G HA3 0.662 4.622 3.960 -0.000 0.000 0.294 48 G C 0.557 175.484 174.900 0.046 0.000 1.300 48 G CA 1.015 46.096 45.100 -0.031 0.000 0.843 48 G HN 1.555 nan 8.290 nan 0.000 0.527 49 S N -1.429 114.288 115.700 0.028 0.000 2.591 49 S HA 0.239 4.709 4.470 -0.000 0.000 0.235 49 S C 1.512 176.188 174.600 0.126 0.000 1.074 49 S CA 0.785 59.043 58.200 0.097 0.000 0.925 49 S CB 0.064 63.301 63.200 0.063 0.000 0.818 49 S HN 0.429 nan 8.310 nan 0.000 0.535 50 L N 2.393 123.588 121.223 -0.046 0.000 2.693 50 L HA 0.517 4.857 4.340 -0.000 0.000 0.235 50 L C 0.567 177.012 176.870 -0.709 0.000 1.127 50 L CA 0.243 54.996 54.840 -0.145 0.000 0.914 50 L CB 0.402 42.457 42.059 -0.006 0.000 1.193 50 L HN 0.622 nan 8.230 nan 0.000 0.502 51 S N -2.499 112.731 115.700 -0.784 0.000 2.643 51 S HA 0.936 5.406 4.470 -0.000 0.000 0.270 51 S C -0.388 173.962 174.600 -0.416 0.000 1.166 51 S CA -0.135 57.521 58.200 -0.907 0.000 0.815 51 S CB 2.057 64.991 63.200 -0.443 0.000 1.139 51 S HN 0.193 nan 8.310 nan 0.000 0.472 52 G N 0.135 108.843 108.800 -0.152 0.000 2.317 52 G HA2 0.429 4.389 3.960 -0.000 0.000 0.293 52 G HA3 0.429 4.389 3.960 -0.000 0.000 0.293 52 G C 0.127 175.131 174.900 0.174 0.000 1.287 52 G CA 0.136 45.294 45.100 0.097 0.000 0.850 52 G HN 1.693 nan 8.290 nan 0.000 0.515 53 S N -1.212 114.631 115.700 0.238 0.000 2.548 53 S HA 0.342 4.812 4.470 -0.000 0.000 0.215 53 S C 0.647 175.392 174.600 0.242 0.000 0.976 53 S CA 1.152 59.483 58.200 0.217 0.000 0.908 53 S CB -0.220 63.117 63.200 0.228 0.000 0.781 53 S HN 1.206 nan 8.310 nan 0.000 0.519 54 Q N -1.081 118.916 119.800 0.328 0.000 2.633 54 Q HA 0.526 4.866 4.340 -0.000 0.000 0.289 54 Q C -2.000 174.180 176.000 0.299 0.000 0.940 54 Q CA -1.204 54.763 55.803 0.273 0.000 0.785 54 Q CB 0.907 29.762 28.738 0.196 0.000 1.467 54 Q HN 0.264 nan 8.270 nan 0.000 0.401 55 Y N 0.546 120.815 120.300 -0.051 0.000 2.315 55 Y HA 0.751 5.301 4.550 -0.000 0.000 0.324 55 Y C -1.770 173.835 175.900 -0.493 0.000 1.062 55 Y CA -0.245 57.645 58.100 -0.350 0.000 1.159 55 Y CB 1.527 39.752 38.460 -0.392 0.000 1.145 55 Y HN 1.013 nan 8.280 nan 0.000 0.442 56 A N 6.077 128.155 122.820 -1.238 0.000 2.313 56 A HA 0.924 5.244 4.320 -0.000 0.000 0.323 56 A C -1.501 175.309 177.584 -1.290 0.000 1.133 56 A CA -0.868 50.463 52.037 -1.176 0.000 0.847 56 A CB 1.465 19.762 19.000 -1.171 0.000 1.308 56 A HN 0.989 nan 8.150 nan 0.000 0.475 57 I N -0.172 119.837 120.570 -0.935 0.000 2.744 57 I HA 0.380 4.550 4.170 -0.000 0.000 0.285 57 I C -0.666 175.268 176.117 -0.305 0.000 1.530 57 I CA -0.069 60.854 61.300 -0.629 0.000 1.064 57 I CB 1.559 39.210 38.000 -0.582 0.000 1.429 57 I HN 0.748 nan 8.210 nan 0.000 0.425 58 S N 4.260 119.850 115.700 -0.183 0.000 2.713 58 S HA 0.589 5.059 4.470 -0.000 0.000 0.283 58 S C -0.284 174.236 174.600 -0.133 0.000 1.161 58 S CA -0.198 57.953 58.200 -0.083 0.000 0.999 58 S CB 1.772 64.910 63.200 -0.104 0.000 1.039 58 S HN 0.728 nan 8.310 nan 0.000 0.548 59 S N 0.530 116.057 115.700 -0.289 0.000 2.586 59 S HA 0.289 4.759 4.470 -0.000 0.000 0.274 59 S C 0.937 175.257 174.600 -0.467 0.000 1.281 59 S CA -0.129 57.618 58.200 -0.753 0.000 1.035 59 S CB 1.017 63.653 63.200 -0.940 0.000 0.962 59 S HN 0.821 nan 8.310 nan 0.000 0.512 60 T N 2.871 117.134 114.554 -0.485 0.000 3.081 60 T HA 0.325 4.675 4.350 -0.000 0.000 0.250 60 T C 1.303 175.857 174.700 -0.245 0.000 1.100 60 T CA 0.869 62.800 62.100 -0.283 0.000 1.038 60 T CB -0.372 68.365 68.868 -0.219 0.000 0.962 60 T HN 0.661 nan 8.240 nan 0.000 0.516 61 A N 2.395 125.030 122.820 -0.307 0.000 1.884 61 A HA 0.135 4.455 4.320 -0.000 0.000 0.212 61 A C 1.938 179.415 177.584 -0.178 0.000 1.265 61 A CA 1.029 52.934 52.037 -0.221 0.000 0.626 61 A CB -0.420 18.440 19.000 -0.233 0.000 0.943 61 A HN 0.625 nan 8.150 nan 0.000 0.466 62 N N -1.670 116.910 118.700 -0.201 0.000 2.299 62 N HA 0.021 4.761 4.740 -0.000 0.000 0.187 62 N C 0.001 175.433 175.510 -0.130 0.000 1.099 62 N CA 0.748 53.713 53.050 -0.141 0.000 0.867 62 N CB 0.151 38.565 38.487 -0.122 0.000 0.974 62 N HN 0.302 nan 8.380 nan 0.000 0.477 63 Q N -1.269 118.430 119.800 -0.169 0.000 2.503 63 Q HA -0.139 4.201 4.340 -0.000 0.000 0.267 63 Q C 0.219 176.159 176.000 -0.100 0.000 1.030 63 Q CA 0.979 56.702 55.803 -0.135 0.000 1.041 63 Q CB -2.082 26.597 28.738 -0.097 0.000 1.406 63 Q HN 0.469 nan 8.270 nan 0.000 0.524 64 V N -2.382 117.470 119.914 -0.103 0.000 3.154 64 V HA 0.076 4.196 4.120 -0.000 0.000 0.221 64 V C 0.296 176.386 176.094 -0.008 0.000 1.504 64 V CA 1.149 63.422 62.300 -0.045 0.000 1.243 64 V CB 1.018 32.825 31.823 -0.026 0.000 1.115 64 V HN 0.250 nan 8.190 nan 0.000 0.481 65 T N 3.416 117.946 114.554 -0.040 0.000 2.792 65 T HA 0.586 4.936 4.350 -0.000 0.000 0.286 65 T C -0.051 174.774 174.700 0.208 0.000 0.970 65 T CA 1.014 63.136 62.100 0.037 0.000 1.187 65 T CB 0.386 69.181 68.868 -0.122 0.000 0.915 65 T HN 0.886 nan 8.240 nan 0.000 0.529 66 A N 3.440 126.471 122.820 0.353 0.000 2.564 66 A HA 0.956 5.276 4.320 -0.000 0.000 0.288 66 A C -1.195 176.728 177.584 0.565 0.000 1.164 66 A CA -1.074 51.191 52.037 0.380 0.000 0.712 66 A CB 1.519 20.587 19.000 0.113 0.000 1.303 66 A HN 0.840 nan 8.150 nan 0.000 0.418 67 F N -1.677 118.376 119.950 0.173 0.000 2.631 67 F HA 0.739 5.266 4.527 0.000 0.000 0.308 67 F C -1.588 174.079 175.800 -0.222 0.000 1.097 67 F CA -1.066 56.846 58.000 -0.147 0.000 0.952 67 F CB 1.574 40.244 39.000 -0.549 0.000 1.307 67 F HN 0.314 nan 8.300 nan 0.000 0.450 68 V N 3.135 122.998 119.914 -0.085 0.000 2.325 68 V HA 0.722 4.842 4.120 -0.000 0.000 0.280 68 V C 0.203 176.309 176.094 0.020 0.000 1.016 68 V CA -0.614 61.611 62.300 -0.125 0.000 0.818 68 V CB 0.797 32.567 31.823 -0.088 0.000 1.019 68 V HN 1.159 nan 8.190 nan 0.000 0.434 69 A N 3.762 126.655 122.820 0.122 0.000 2.388 69 A HA 0.814 5.134 4.320 -0.000 0.000 0.257 69 A C 0.646 178.294 177.584 0.107 0.000 1.095 69 A CA 0.451 52.572 52.037 0.141 0.000 0.791 69 A CB 0.689 19.830 19.000 0.235 0.000 1.029 69 A HN 1.028 nan 8.150 nan 0.000 0.489 70 G N -0.850 108.004 108.800 0.091 0.000 2.685 70 G HA2 0.776 4.736 3.960 -0.000 0.000 0.298 70 G HA3 0.776 4.736 3.960 -0.000 0.000 0.298 70 G C 0.228 175.186 174.900 0.097 0.000 1.277 70 G CA -0.105 45.051 45.100 0.095 0.000 0.986 70 G HN 2.098 nan 8.290 nan 0.000 0.487 71 G N 0.197 109.056 108.800 0.099 0.000 2.214 71 G HA2 0.104 4.064 3.960 -0.000 0.000 0.200 71 G HA3 0.104 4.064 3.960 -0.000 0.000 0.200 71 G C -0.692 174.261 174.900 0.089 0.000 1.126 71 G CA 0.266 45.417 45.100 0.085 0.000 1.284 71 G HN 1.498 nan 8.290 nan 0.000 0.493 72 N N 0.856 119.600 118.700 0.073 0.000 2.675 72 N HA 0.551 5.291 4.740 -0.000 0.000 0.254 72 N C -0.802 174.714 175.510 0.009 0.000 1.224 72 N CA -0.347 52.731 53.050 0.048 0.000 0.777 72 N CB 0.297 38.801 38.487 0.029 0.000 1.256 72 N HN 0.595 nan 8.380 nan 0.000 0.531 73 L N 1.163 122.413 121.223 0.045 0.000 2.334 73 L HA 0.668 5.008 4.340 -0.000 0.000 0.275 73 L C -0.013 176.744 176.870 -0.189 0.000 1.036 73 L CA -0.591 54.255 54.840 0.011 0.000 0.807 73 L CB 2.014 44.227 42.059 0.256 0.000 1.231 73 L HN 0.278 nan 8.230 nan 0.000 0.438 74 T N 0.706 115.025 114.554 -0.390 0.000 2.991 74 T HA 0.305 4.655 4.350 -0.000 0.000 0.303 74 T C -1.444 173.045 174.700 -0.352 0.000 1.015 74 T CA -0.497 61.278 62.100 -0.542 0.000 1.007 74 T CB 1.234 69.701 68.868 -0.668 0.000 1.034 74 T HN 0.342 nan 8.240 nan 0.000 0.446 75 Y N 3.037 123.148 120.300 -0.315 0.000 2.341 75 Y HA 0.505 5.055 4.550 -0.000 0.000 0.337 75 Y C 0.441 176.335 175.900 -0.009 0.000 1.014 75 Y CA -0.691 57.397 58.100 -0.020 0.000 1.111 75 Y CB 1.147 39.717 38.460 0.183 0.000 1.194 75 Y HN 0.656 nan 8.280 nan 0.000 0.462 76 T N 5.833 120.089 114.554 -0.497 0.000 2.781 76 T HA 0.182 4.532 4.350 -0.000 0.000 0.305 76 T C 0.659 174.927 174.700 -0.720 0.000 1.001 76 T CA -0.749 61.111 62.100 -0.400 0.000 0.950 76 T CB 0.999 69.739 68.868 -0.213 0.000 0.955 76 T HN 0.731 nan 8.240 nan 0.000 0.471 77 L N 2.640 123.557 121.223 -0.511 0.000 1.937 77 L HA 0.223 4.563 4.340 -0.000 0.000 0.213 77 L C 1.225 177.523 176.870 -0.953 0.000 1.077 77 L CA 1.888 56.324 54.840 -0.673 0.000 0.758 77 L CB -0.664 41.142 42.059 -0.421 0.000 0.888 77 L HN 0.755 nan 8.230 nan 0.000 0.433 78 F N -1.755 118.039 119.950 -0.261 0.000 2.706 78 F HA 0.310 4.837 4.527 -0.000 0.000 0.313 78 F C 0.556 176.270 175.800 -0.145 0.000 1.096 78 F CA -0.856 57.018 58.000 -0.212 0.000 1.219 78 F CB -0.485 38.459 39.000 -0.094 0.000 1.051 78 F HN 0.085 nan 8.300 nan 0.000 0.568 79 N N 2.081 120.762 118.700 -0.031 0.000 2.458 79 N HA -0.038 4.702 4.740 -0.000 0.000 0.270 79 N C -0.066 175.396 175.510 -0.080 0.000 1.102 79 N CA 0.109 53.138 53.050 -0.036 0.000 0.967 79 N CB 0.432 38.891 38.487 -0.046 0.000 1.078 79 N HN 0.054 nan 8.380 nan 0.000 0.471 80 E N 3.948 124.116 120.200 -0.053 0.000 2.465 80 E HA 0.054 4.404 4.350 -0.000 0.000 0.260 80 E C -2.214 174.313 176.600 -0.121 0.000 0.980 80 E CA -0.902 55.455 56.400 -0.071 0.000 0.927 80 E CB 0.329 30.002 29.700 -0.046 0.000 0.934 80 E HN 0.418 nan 8.360 nan 0.000 0.459 81 P HA 0.161 nan 4.420 nan 0.000 0.282 81 P C -1.064 176.138 177.300 -0.163 0.000 1.274 81 P CA -0.202 62.813 63.100 -0.143 0.000 0.770 81 P CB 1.106 32.689 31.700 -0.195 0.000 0.867 82 A N 3.372 126.143 122.820 -0.081 0.000 2.425 82 A HA 0.146 4.466 4.320 -0.000 0.000 0.242 82 A C 0.472 178.009 177.584 -0.078 0.000 1.077 82 A CA -0.015 51.956 52.037 -0.109 0.000 0.781 82 A CB -0.656 18.369 19.000 0.043 0.000 1.020 82 A HN 0.770 nan 8.150 nan 0.000 0.494 83 H N -0.550 118.400 119.070 -0.200 0.000 2.692 83 H HA -0.148 4.408 4.556 -0.000 0.000 0.316 83 H C 0.334 175.609 175.328 -0.087 0.000 1.176 83 H CA 1.359 57.343 56.048 -0.107 0.000 1.142 83 H CB -2.186 27.683 29.762 0.177 0.000 1.475 83 H HN 1.080 nan 8.280 nan 0.000 0.423 84 T N -2.031 112.363 114.554 -0.267 0.000 2.906 84 T HA 0.595 4.945 4.350 -0.000 0.000 0.295 84 T C -0.287 174.506 174.700 0.156 0.000 1.061 84 T CA -1.193 60.822 62.100 -0.141 0.000 1.000 84 T CB 2.953 71.531 68.868 -0.483 0.000 1.103 84 T HN 0.127 nan 8.240 nan 0.000 0.486 85 L N 3.529 125.052 121.223 0.500 0.000 2.342 85 L HA 0.711 5.051 4.340 -0.000 0.000 0.276 85 L C -1.254 175.800 176.870 0.306 0.000 0.997 85 L CA -0.794 54.283 54.840 0.395 0.000 0.838 85 L CB 0.672 42.931 42.059 0.333 0.000 1.224 85 L HN 0.862 nan 8.230 nan 0.000 0.416 86 Y N 3.477 123.834 120.300 0.096 0.000 2.662 86 Y HA 1.035 5.585 4.550 -0.000 0.000 0.335 86 Y C 0.286 176.219 175.900 0.055 0.000 1.066 86 Y CA -0.567 57.566 58.100 0.054 0.000 1.116 86 Y CB 1.307 39.769 38.460 0.002 0.000 1.308 86 Y HN 0.924 nan 8.280 nan 0.000 0.502 87 G N 0.855 109.718 108.800 0.104 0.000 2.280 87 G HA2 0.219 4.179 3.960 -0.000 0.000 0.277 87 G HA3 0.219 4.179 3.960 -0.000 0.000 0.277 87 G C -1.987 172.950 174.900 0.061 0.000 1.288 87 G CA -1.113 43.993 45.100 0.010 0.000 1.075 87 G HN 0.731 nan 8.290 nan 0.000 0.480 88 Q N -0.315 119.511 119.800 0.043 0.000 2.348 88 Q HA 0.677 5.017 4.340 -0.000 0.000 0.265 88 Q C -0.458 175.577 176.000 0.059 0.000 0.998 88 Q CA -0.439 55.398 55.803 0.056 0.000 0.831 88 Q CB 1.953 30.724 28.738 0.054 0.000 1.251 88 Q HN 0.690 nan 8.270 nan 0.000 0.456 89 L N 3.074 124.334 121.223 0.060 0.000 2.255 89 L HA 0.361 4.701 4.340 -0.000 0.000 0.289 89 L C -0.502 176.406 176.870 0.064 0.000 1.046 89 L CA 0.495 55.371 54.840 0.060 0.000 0.816 89 L CB 0.486 42.573 42.059 0.047 0.000 1.197 89 L HN 0.564 nan 8.230 nan 0.000 0.427 90 D N 1.089 121.530 120.400 0.068 0.000 2.799 90 D HA 0.140 4.780 4.640 -0.000 0.000 0.267 90 D C 0.614 176.956 176.300 0.070 0.000 1.468 90 D CA 0.908 54.951 54.000 0.070 0.000 1.077 90 D CB -0.064 40.774 40.800 0.064 0.000 1.065 90 D HN 0.591 nan 8.370 nan 0.000 0.359 91 S N -0.052 115.686 115.700 0.062 0.000 2.655 91 S HA 0.526 4.996 4.470 -0.000 0.000 0.265 91 S C -0.259 174.381 174.600 0.067 0.000 1.240 91 S CA -0.567 57.672 58.200 0.064 0.000 0.986 91 S CB 1.619 64.846 63.200 0.045 0.000 0.985 91 S HN 0.170 nan 8.310 nan 0.000 0.562 92 L N 1.201 122.474 121.223 0.084 0.000 2.513 92 L HA 0.358 4.698 4.340 -0.000 0.000 0.256 92 L C -0.940 175.955 176.870 0.041 0.000 1.163 92 L CA 0.211 55.068 54.840 0.028 0.000 0.895 92 L CB 0.849 42.923 42.059 0.024 0.000 1.076 92 L HN 0.779 nan 8.230 nan 0.000 0.491 93 S N 2.864 118.544 115.700 -0.033 0.000 2.523 93 S HA 0.716 5.186 4.470 -0.000 0.000 0.275 93 S C -0.353 174.183 174.600 -0.107 0.000 1.281 93 S CA -0.039 58.170 58.200 0.014 0.000 1.050 93 S CB 0.474 63.683 63.200 0.016 0.000 0.937 93 S HN 0.336 nan 8.310 nan 0.000 0.492 94 F N 0.750 120.729 119.950 0.048 0.000 2.575 94 F HA 0.863 5.390 4.527 0.000 0.000 0.330 94 F C 1.047 176.946 175.800 0.165 0.000 1.056 94 F CA -0.256 57.805 58.000 0.102 0.000 0.964 94 F CB 2.070 41.018 39.000 -0.087 0.000 1.258 94 F HN 0.811 nan 8.300 nan 0.000 0.484 95 G N 0.608 109.729 108.800 0.535 0.000 2.398 95 G HA2 0.285 4.245 3.960 -0.000 0.000 0.251 95 G HA3 0.285 4.245 3.960 -0.000 0.000 0.251 95 G C -2.470 172.641 174.900 0.353 0.000 1.277 95 G CA -0.888 44.440 45.100 0.380 0.000 0.927 95 G HN 0.416 nan 8.290 nan 0.000 0.477 96 D N 0.229 120.762 120.400 0.221 0.000 2.649 96 D HA 0.649 5.289 4.640 -0.000 0.000 0.249 96 D C 0.424 176.785 176.300 0.102 0.000 1.112 96 D CA 1.193 55.286 54.000 0.155 0.000 0.850 96 D CB 1.366 42.240 40.800 0.123 0.000 1.399 96 D HN 1.803 nan 8.370 nan 0.000 0.503 97 G N 0.862 109.707 108.800 0.075 0.000 2.879 97 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.686 97 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.686 97 G C -1.104 173.822 174.900 0.043 0.000 1.115 97 G CA -0.831 44.295 45.100 0.044 0.000 0.770 97 G HN 0.427 nan 8.290 nan 0.000 0.601 98 L N 1.098 122.338 121.223 0.029 0.000 2.342 98 L HA 0.842 5.182 4.340 -0.000 0.000 0.271 98 L C 0.479 177.377 176.870 0.047 0.000 1.008 98 L CA -0.933 53.934 54.840 0.045 0.000 0.818 98 L CB 2.419 44.504 42.059 0.042 0.000 1.296 98 L HN 0.695 nan 8.230 nan 0.000 0.427 99 S N 0.032 115.765 115.700 0.054 0.000 2.569 99 S HA 0.839 5.309 4.470 -0.000 0.000 0.280 99 S C -0.016 174.556 174.600 -0.046 0.000 1.111 99 S CA 0.030 58.234 58.200 0.007 0.000 0.887 99 S CB 1.985 65.179 63.200 -0.010 0.000 1.095 99 S HN 1.106 nan 8.310 nan 0.000 0.476 100 G N 0.938 109.680 108.800 -0.096 0.000 2.601 100 G HA2 0.230 4.190 3.960 -0.000 0.000 0.252 100 G HA3 0.230 4.190 3.960 -0.000 0.000 0.252 100 G C 0.708 175.363 174.900 -0.408 0.000 1.294 100 G CA 0.472 45.452 45.100 -0.200 0.000 0.912 100 G HN 2.166 nan 8.290 nan 0.000 0.574 101 G N -2.792 105.625 108.800 -0.639 0.000 2.336 101 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.194 101 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.194 101 G C 0.596 175.338 174.900 -0.264 0.000 0.999 101 G CA 1.067 45.475 45.100 -1.154 0.000 0.669 101 G HN 0.996 nan 8.290 nan 0.000 0.482 102 D N 0.200 120.534 120.400 -0.110 0.000 2.845 102 D HA 0.144 4.784 4.640 -0.000 0.000 0.272 102 D C 2.696 179.011 176.300 0.025 0.000 1.275 102 D CA 2.347 56.330 54.000 -0.028 0.000 1.029 102 D CB -0.658 40.123 40.800 -0.031 0.000 1.131 102 D HN 0.454 nan 8.370 nan 0.000 0.423 103 T N -1.909 112.666 114.554 0.035 0.000 3.044 103 T HA 0.182 4.532 4.350 -0.000 0.000 0.255 103 T C 0.913 175.699 174.700 0.142 0.000 1.073 103 T CA 0.020 62.155 62.100 0.058 0.000 1.125 103 T CB 0.185 69.063 68.868 0.017 0.000 0.908 103 T HN -0.118 nan 8.240 nan 0.000 0.480 104 S N 2.510 118.259 115.700 0.082 0.000 2.578 104 S HA 0.637 5.107 4.470 -0.000 0.000 0.301 104 S C -2.790 171.638 174.600 -0.287 0.000 1.091 104 S CA -1.315 56.869 58.200 -0.027 0.000 1.032 104 S CB 1.819 64.971 63.200 -0.080 0.000 1.064 104 S HN 0.140 nan 8.310 nan 0.000 0.508 105 P HA 0.135 nan 4.420 nan 0.000 0.271 105 P C -0.933 176.022 177.300 -0.575 0.000 1.233 105 P CA -0.141 62.284 63.100 -1.126 0.000 0.789 105 P CB 0.175 31.425 31.700 -0.751 0.000 0.951 106 Y N 0.056 120.138 120.300 -0.362 0.000 2.346 106 Y HA 0.344 4.894 4.550 -0.000 0.000 0.330 106 Y C 1.173 176.980 175.900 -0.155 0.000 1.178 106 Y CA 0.955 58.942 58.100 -0.188 0.000 1.331 106 Y CB 0.518 38.883 38.460 -0.158 0.000 1.253 106 Y HN 0.317 nan 8.280 nan 0.000 0.529 107 S N 2.536 118.265 115.700 0.048 0.000 2.579 107 S HA 0.608 5.078 4.470 -0.000 0.000 0.272 107 S C -1.338 173.280 174.600 0.030 0.000 1.141 107 S CA -1.120 57.087 58.200 0.012 0.000 0.843 107 S CB 1.366 64.551 63.200 -0.025 0.000 1.122 107 S HN 0.390 nan 8.310 nan 0.000 0.468 108 I N 2.440 123.028 120.570 0.029 0.000 2.474 108 I HA 0.247 4.417 4.170 -0.000 0.000 0.287 108 I C 1.596 177.736 176.117 0.038 0.000 1.048 108 I CA -0.019 61.310 61.300 0.048 0.000 1.383 108 I CB 1.292 39.336 38.000 0.072 0.000 1.412 108 I HN 0.934 nan 8.210 nan 0.000 0.531 109 Q N 5.611 125.437 119.800 0.043 0.000 2.083 109 Q HA -0.058 4.282 4.340 -0.000 0.000 0.198 109 Q C 0.362 176.384 176.000 0.037 0.000 0.969 109 Q CA 1.411 57.232 55.803 0.031 0.000 0.838 109 Q CB 0.246 29.000 28.738 0.028 0.000 0.900 109 Q HN 0.529 nan 8.270 nan 0.000 0.436 110 V N 1.963 121.911 119.914 0.057 0.000 2.320 110 V HA 0.472 4.592 4.120 -0.000 0.000 0.268 110 V C -2.730 173.417 176.094 0.089 0.000 1.021 110 V CA -2.632 59.707 62.300 0.065 0.000 0.813 110 V CB 0.984 32.849 31.823 0.070 0.000 1.054 110 V HN 0.123 nan 8.190 nan 0.000 0.444 111 P HA 0.305 nan 4.420 nan 0.000 0.266 111 P C -0.567 176.769 177.300 0.060 0.000 1.195 111 P CA 0.314 63.447 63.100 0.056 0.000 0.768 111 P CB 1.045 32.751 31.700 0.011 0.000 0.838 112 D N 0.524 120.934 120.400 0.016 0.000 3.208 112 D HA 0.145 4.785 4.640 -0.000 0.000 0.281 112 D C -0.276 175.736 176.300 -0.480 0.000 1.328 112 D CA 0.828 54.756 54.000 -0.119 0.000 1.102 112 D CB 0.311 41.056 40.800 -0.091 0.000 1.267 112 D HN 0.056 nan 8.370 nan 0.000 0.405 113 V N 0.391 119.982 119.914 -0.539 0.000 2.686 113 V HA 0.571 4.691 4.120 -0.000 0.000 0.306 113 V C -0.954 174.970 176.094 -0.283 0.000 1.065 113 V CA -0.709 61.154 62.300 -0.727 0.000 0.894 113 V CB 2.033 33.004 31.823 -1.420 0.000 1.004 113 V HN 0.094 nan 8.190 nan 0.000 0.424 114 S N 4.130 119.639 115.700 -0.318 0.000 2.538 114 S HA 0.857 5.327 4.470 -0.000 0.000 0.288 114 S C -1.166 173.261 174.600 -0.288 0.000 1.108 114 S CA -0.306 57.817 58.200 -0.128 0.000 0.971 114 S CB 0.906 64.044 63.200 -0.103 0.000 1.041 114 S HN 0.373 nan 8.310 nan 0.000 0.483 115 F N 1.962 121.920 119.950 0.014 0.000 2.611 115 F HA 0.931 5.458 4.527 -0.000 0.000 0.374 115 F C 1.169 176.897 175.800 -0.118 0.000 1.110 115 F CA -0.119 57.837 58.000 -0.074 0.000 1.090 115 F CB 1.813 40.809 39.000 -0.007 0.000 1.388 115 F HN 0.840 nan 8.300 nan 0.000 0.501 116 G N -1.605 107.206 108.800 0.020 0.000 2.377 116 G HA2 0.439 4.399 3.960 -0.000 0.000 0.297 116 G HA3 0.439 4.399 3.960 -0.000 0.000 0.297 116 G C -0.325 174.525 174.900 -0.083 0.000 1.547 116 G CA -0.078 45.002 45.100 -0.034 0.000 0.833 116 G HN 1.292 nan 8.290 nan 0.000 0.583 117 G N -0.926 107.887 108.800 0.021 0.000 2.338 117 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.296 117 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.296 117 G C 1.001 176.028 174.900 0.211 0.000 1.040 117 G CA 0.750 45.905 45.100 0.092 0.000 1.004 117 G HN 1.198 nan 8.290 nan 0.000 0.509 118 L N -0.700 120.637 121.223 0.190 0.000 2.418 118 L HA 0.065 4.405 4.340 -0.000 0.000 0.218 118 L C 1.434 178.402 176.870 0.164 0.000 1.125 118 L CA 0.321 55.305 54.840 0.239 0.000 0.835 118 L CB -0.315 41.840 42.059 0.162 0.000 0.953 118 L HN 0.344 nan 8.230 nan 0.000 0.454 119 N N 1.297 120.074 118.700 0.128 0.000 2.701 119 N HA -0.214 4.526 4.740 -0.000 0.000 0.257 119 N C -0.339 175.219 175.510 0.080 0.000 0.969 119 N CA 0.780 53.888 53.050 0.097 0.000 0.786 119 N CB -0.982 37.564 38.487 0.098 0.000 0.917 119 N HN 0.152 nan 8.380 nan 0.000 0.541 120 L N 0.227 121.496 121.223 0.076 0.000 2.255 120 L HA 0.435 4.775 4.340 -0.000 0.000 0.289 120 L C -0.019 176.886 176.870 0.058 0.000 1.046 120 L CA 0.114 54.989 54.840 0.059 0.000 0.816 120 L CB 1.082 43.171 42.059 0.051 0.000 1.197 120 L HN 0.142 nan 8.230 nan 0.000 0.427 121 S N 3.378 119.112 115.700 0.056 0.000 2.521 121 S HA 0.711 5.181 4.470 -0.000 0.000 0.295 121 S C -0.828 173.811 174.600 0.066 0.000 1.098 121 S CA -0.307 57.931 58.200 0.063 0.000 0.999 121 S CB 1.478 64.715 63.200 0.061 0.000 1.034 121 S HN 0.666 nan 8.310 nan 0.000 0.483 122 S N 3.915 119.667 115.700 0.086 0.000 2.733 122 S HA 0.432 4.902 4.470 -0.000 0.000 0.294 122 S C -0.224 174.452 174.600 0.127 0.000 1.149 122 S CA -0.823 57.431 58.200 0.089 0.000 1.034 122 S CB 0.700 63.956 63.200 0.093 0.000 1.015 122 S HN 0.781 nan 8.310 nan 0.000 0.486 123 L N 1.519 122.789 121.223 0.079 0.000 2.476 123 L HA 0.490 4.830 4.340 -0.000 0.000 0.255 123 L C 0.807 177.643 176.870 -0.057 0.000 1.218 123 L CA -0.773 54.103 54.840 0.060 0.000 0.819 123 L CB 0.273 42.337 42.059 0.007 0.000 1.119 123 L HN 0.525 nan 8.230 nan 0.000 0.485 124 Q N 0.390 119.996 119.800 -0.323 0.000 2.870 124 Q HA 0.224 4.564 4.340 -0.000 0.000 0.193 124 Q C 0.918 176.737 176.000 -0.302 0.000 1.148 124 Q CA 0.833 56.270 55.803 -0.610 0.000 1.212 124 Q CB 0.443 28.555 28.738 -1.042 0.000 1.290 124 Q HN 1.049 nan 8.270 nan 0.000 0.686 125 A N -0.678 121.971 122.820 -0.285 0.000 3.383 125 A HA -0.245 4.075 4.320 -0.000 0.000 0.264 125 A C 0.878 178.382 177.584 -0.133 0.000 1.154 125 A CA 1.707 53.636 52.037 -0.179 0.000 1.179 125 A CB -1.816 17.098 19.000 -0.144 0.000 1.133 125 A HN 0.802 nan 8.150 nan 0.000 0.933 126 Q N -1.339 118.378 119.800 -0.140 0.000 2.317 126 Q HA 0.401 4.741 4.340 -0.000 0.000 0.220 126 Q C 1.489 177.412 176.000 -0.129 0.000 0.873 126 Q CA 0.733 56.477 55.803 -0.098 0.000 0.936 126 Q CB 0.671 29.373 28.738 -0.060 0.000 1.105 126 Q HN 1.884 nan 8.270 nan 0.000 0.520 127 G N 1.557 110.234 108.800 -0.205 0.000 2.564 127 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.273 127 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.273 127 G C 0.213 174.817 174.900 -0.494 0.000 1.242 127 G CA 0.342 45.241 45.100 -0.334 0.000 0.951 127 G HN 0.511 nan 8.290 nan 0.000 0.564 128 H N 0.978 119.813 119.070 -0.391 0.000 2.559 128 H HA 0.034 4.590 4.556 -0.000 0.000 0.273 128 H C 1.518 176.743 175.328 -0.172 0.000 1.000 128 H CA 1.240 56.960 56.048 -0.545 0.000 1.195 128 H CB 0.186 29.700 29.762 -0.413 0.000 1.368 128 H HN 0.393 nan 8.280 nan 0.000 0.592 129 D N 0.728 121.118 120.400 -0.017 0.000 2.355 129 D HA 0.028 4.668 4.640 -0.000 0.000 0.218 129 D C 1.447 177.765 176.300 0.029 0.000 1.004 129 D CA 0.082 54.095 54.000 0.022 0.000 0.880 129 D CB -0.112 40.692 40.800 0.006 0.000 0.911 129 D HN 0.283 nan 8.370 nan 0.000 0.528 130 G N 0.321 109.130 108.800 0.015 0.000 2.491 130 G HA2 0.165 4.125 3.960 -0.000 0.000 0.238 130 G HA3 0.165 4.125 3.960 -0.000 0.000 0.238 130 G C 1.411 176.370 174.900 0.099 0.000 1.277 130 G CA -0.510 44.621 45.100 0.052 0.000 0.851 130 G HN 0.012 nan 8.290 nan 0.000 0.573 131 V N 2.269 122.230 119.914 0.079 0.000 2.379 131 V HA -0.151 3.969 4.120 -0.000 0.000 0.245 131 V C 2.947 179.093 176.094 0.085 0.000 1.044 131 V CA 1.415 63.758 62.300 0.072 0.000 1.036 131 V CB -0.619 31.233 31.823 0.049 0.000 0.664 131 V HN 0.525 nan 8.190 nan 0.000 0.453 132 V N 0.097 120.069 119.914 0.098 0.000 2.343 132 V HA -0.311 3.809 4.120 -0.000 0.000 0.247 132 V C 2.393 178.552 176.094 0.109 0.000 1.051 132 V CA 2.586 64.940 62.300 0.090 0.000 1.036 132 V CB -0.906 30.977 31.823 0.100 0.000 0.654 132 V HN 0.715 nan 8.190 nan 0.000 0.451 133 H N -0.358 118.752 119.070 0.067 0.000 2.326 133 H HA -0.142 4.414 4.556 -0.000 0.000 0.301 133 H C 2.459 177.861 175.328 0.123 0.000 1.081 133 H CA 1.746 57.848 56.048 0.090 0.000 1.334 133 H CB 0.072 29.869 29.762 0.057 0.000 1.385 133 H HN 0.248 nan 8.280 nan 0.000 0.504 134 Q N 0.232 120.173 119.800 0.236 0.000 2.062 134 Q HA -0.173 4.167 4.340 -0.000 0.000 0.209 134 Q C 2.581 178.643 176.000 0.102 0.000 0.996 134 Q CA 1.699 57.612 55.803 0.182 0.000 0.859 134 Q CB -0.939 27.878 28.738 0.131 0.000 0.920 134 Q HN 0.490 nan 8.270 nan 0.000 0.415 135 V N -0.116 119.823 119.914 0.043 0.000 2.323 135 V HA -0.152 3.968 4.120 -0.000 0.000 0.244 135 V C 2.211 178.270 176.094 -0.058 0.000 1.041 135 V CA 1.427 63.715 62.300 -0.021 0.000 1.025 135 V CB -0.181 31.613 31.823 -0.048 0.000 0.656 135 V HN 0.163 nan 8.190 nan 0.000 0.451 136 V N -0.489 119.397 119.914 -0.047 0.000 2.453 136 V HA -0.189 3.931 4.120 -0.000 0.000 0.247 136 V C 2.299 178.389 176.094 -0.007 0.000 1.048 136 V CA 2.344 64.618 62.300 -0.043 0.000 1.049 136 V CB -0.954 30.809 31.823 -0.100 0.000 0.672 136 V HN 0.753 nan 8.190 nan 0.000 0.457 137 Y N 1.972 122.159 120.300 -0.189 0.000 2.274 137 Y HA -0.098 4.452 4.550 -0.000 0.000 0.290 137 Y C 2.294 178.183 175.900 -0.019 0.000 1.145 137 Y CA 1.578 59.590 58.100 -0.146 0.000 1.203 137 Y CB -0.597 37.691 38.460 -0.287 0.000 0.984 137 Y HN 0.207 nan 8.280 nan 0.000 0.533 138 G N 0.120 108.954 108.800 0.056 0.000 2.402 138 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.216 138 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.216 138 G C 1.648 176.517 174.900 -0.050 0.000 1.162 138 G CA 1.030 46.139 45.100 0.014 0.000 0.777 138 G HN 0.439 nan 8.290 nan 0.000 0.539 139 L N 0.008 121.181 121.223 -0.084 0.000 2.083 139 L HA -0.049 4.291 4.340 -0.000 0.000 0.209 139 L C 3.069 179.925 176.870 -0.024 0.000 1.083 139 L CA 0.905 55.678 54.840 -0.112 0.000 0.752 139 L CB -0.338 41.384 42.059 -0.561 0.000 0.899 139 L HN 0.245 nan 8.230 nan 0.000 0.433 140 M N -0.576 119.060 119.600 0.060 0.000 2.279 140 M HA -0.135 4.345 4.480 -0.000 0.000 0.264 140 M C 1.885 178.270 176.300 0.141 0.000 1.062 140 M CA 1.754 57.131 55.300 0.129 0.000 1.099 140 M CB -0.390 32.220 32.600 0.016 0.000 1.394 140 M HN 0.325 nan 8.290 nan 0.000 0.426 141 S N -0.861 114.828 115.700 -0.018 0.000 2.582 141 S HA 0.387 4.857 4.470 -0.000 0.000 0.234 141 S C 1.158 175.810 174.600 0.087 0.000 0.961 141 S CA 0.054 58.268 58.200 0.023 0.000 0.953 141 S CB -0.109 63.043 63.200 -0.080 0.000 0.800 141 S HN 0.651 nan 8.310 nan 0.000 0.471 142 G N 1.516 110.377 108.800 0.102 0.000 2.246 142 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.273 142 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.273 142 G C -0.435 174.506 174.900 0.067 0.000 1.055 142 G CA 0.200 45.355 45.100 0.092 0.000 0.851 142 G HN 0.666 nan 8.290 nan 0.000 0.500 143 D N 0.005 120.431 120.400 0.044 0.000 2.446 143 D HA 0.508 5.148 4.640 -0.000 0.000 0.251 143 D C 1.568 177.873 176.300 0.008 0.000 1.137 143 D CA 0.143 54.162 54.000 0.031 0.000 0.890 143 D CB 0.467 41.288 40.800 0.035 0.000 1.071 143 D HN 0.183 nan 8.370 nan 0.000 0.528 144 T N -0.113 114.437 114.554 -0.006 0.000 3.129 144 T HA 0.154 4.504 4.350 -0.000 0.000 0.251 144 T C 1.904 176.567 174.700 -0.062 0.000 1.117 144 T CA 0.279 62.338 62.100 -0.069 0.000 1.034 144 T CB 0.233 69.029 68.868 -0.119 0.000 0.968 144 T HN 0.275 nan 8.240 nan 0.000 0.526 145 G N 1.946 110.734 108.800 -0.019 0.000 2.476 145 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.218 145 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.218 145 G C 1.829 176.727 174.900 -0.004 0.000 1.164 145 G CA 0.771 45.873 45.100 0.003 0.000 0.768 145 G HN 0.714 nan 8.290 nan 0.000 0.560 146 A N -0.022 122.797 122.820 -0.001 0.000 1.972 146 A HA 0.113 4.433 4.320 -0.000 0.000 0.219 146 A C 2.332 179.895 177.584 -0.034 0.000 1.169 146 A CA 1.716 53.753 52.037 0.001 0.000 0.635 146 A CB -0.297 18.719 19.000 0.028 0.000 0.810 146 A HN 0.481 nan 8.150 nan 0.000 0.446 147 L N -0.084 121.095 121.223 -0.075 0.000 2.095 147 L HA -0.018 4.322 4.340 -0.000 0.000 0.204 147 L C 2.060 178.858 176.870 -0.121 0.000 1.080 147 L CA 2.205 56.970 54.840 -0.125 0.000 0.759 147 L CB -0.758 41.186 42.059 -0.192 0.000 0.914 147 L HN 0.486 nan 8.230 nan 0.000 0.439 148 E N -0.550 119.594 120.200 -0.093 0.000 2.058 148 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 148 E C 1.860 178.438 176.600 -0.036 0.000 0.997 148 E CA 1.966 58.332 56.400 -0.056 0.000 0.801 148 E CB -0.408 29.296 29.700 0.006 0.000 0.746 148 E HN 0.700 nan 8.360 nan 0.000 0.450 149 T N -1.508 113.033 114.554 -0.022 0.000 3.098 149 T HA 0.077 4.427 4.350 -0.000 0.000 0.266 149 T C 1.656 176.341 174.700 -0.025 0.000 1.145 149 T CA 0.799 62.890 62.100 -0.015 0.000 1.092 149 T CB 0.134 69.001 68.868 -0.001 0.000 0.908 149 T HN 0.159 nan 8.240 nan 0.000 0.526 150 A N 0.649 123.445 122.820 -0.041 0.000 2.063 150 A HA 0.513 4.833 4.320 -0.000 0.000 0.211 150 A C 2.160 179.711 177.584 -0.054 0.000 1.177 150 A CA -0.006 52.006 52.037 -0.041 0.000 0.759 150 A CB -0.293 18.680 19.000 -0.045 0.000 0.857 150 A HN 0.487 nan 8.150 nan 0.000 0.468 151 L N -0.186 120.991 121.223 -0.077 0.000 2.270 151 L HA -0.061 4.279 4.340 -0.000 0.000 0.210 151 L C 1.911 178.738 176.870 -0.071 0.000 1.104 151 L CA 0.493 55.284 54.840 -0.081 0.000 0.804 151 L CB -0.373 41.623 42.059 -0.106 0.000 0.937 151 L HN 0.285 nan 8.230 nan 0.000 0.450 152 N N 0.615 119.284 118.700 -0.052 0.000 2.223 152 N HA -0.128 4.612 4.740 -0.000 0.000 0.185 152 N C 1.809 177.293 175.510 -0.043 0.000 1.016 152 N CA 1.451 54.476 53.050 -0.042 0.000 0.863 152 N CB -0.419 38.050 38.487 -0.029 0.000 0.983 152 N HN 0.309 nan 8.380 nan 0.000 0.429 153 G N -0.097 108.677 108.800 -0.043 0.000 2.572 153 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.216 153 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.216 153 G C 1.283 176.150 174.900 -0.054 0.000 1.133 153 G CA 0.122 45.198 45.100 -0.040 0.000 0.791 153 G HN 0.153 nan 8.290 nan 0.000 0.538 154 I N 0.340 120.858 120.570 -0.086 0.000 2.628 154 I HA 0.164 4.334 4.170 -0.000 0.000 0.255 154 I C 2.361 178.405 176.117 -0.122 0.000 1.119 154 I CA 0.559 61.772 61.300 -0.145 0.000 1.448 154 I CB -0.802 37.038 38.000 -0.268 0.000 1.133 154 I HN 0.121 nan 8.210 nan 0.000 0.438 155 L N 0.492 121.652 121.223 -0.107 0.000 2.599 155 L HA -0.056 4.284 4.340 -0.000 0.000 0.230 155 L C 1.882 178.790 176.870 0.062 0.000 1.141 155 L CA 0.307 55.148 54.840 0.002 0.000 0.877 155 L CB -0.404 41.617 42.059 -0.062 0.000 1.009 155 L HN 0.161 nan 8.230 nan 0.000 0.447 156 D N 0.889 121.289 120.400 -0.001 0.000 2.178 156 D HA -0.208 4.432 4.640 -0.000 0.000 0.201 156 D C 1.526 177.801 176.300 -0.042 0.000 0.980 156 D CA 1.235 55.224 54.000 -0.018 0.000 0.842 156 D CB 0.193 40.972 40.800 -0.034 0.000 0.948 156 D HN 0.195 nan 8.370 nan 0.000 0.472 157 D N -1.166 119.178 120.400 -0.093 0.000 2.312 157 D HA -0.118 4.522 4.640 -0.000 0.000 0.211 157 D C 0.832 176.915 176.300 -0.362 0.000 0.964 157 D CA 0.639 54.490 54.000 -0.249 0.000 0.877 157 D CB -0.220 40.355 40.800 -0.375 0.000 0.924 157 D HN 0.460 nan 8.370 nan 0.000 0.515 158 Y N -0.619 119.642 120.300 -0.066 0.000 2.485 158 Y HA 0.313 4.863 4.550 -0.000 0.000 0.260 158 Y C 1.918 177.798 175.900 -0.035 0.000 1.173 158 Y CA 0.006 58.080 58.100 -0.043 0.000 1.252 158 Y CB 0.539 38.972 38.460 -0.044 0.000 1.123 158 Y HN -0.025 nan 8.280 nan 0.000 0.524 159 G N 0.528 109.365 108.800 0.061 0.000 2.196 159 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.268 159 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.268 159 G C 0.217 175.137 174.900 0.033 0.000 0.975 159 G CA 0.600 45.718 45.100 0.031 0.000 0.648 159 G HN 0.310 nan 8.290 nan 0.000 0.538 160 L N 0.021 121.278 121.223 0.056 0.000 2.440 160 L HA 0.797 5.137 4.340 -0.000 0.000 0.262 160 L C 1.038 177.905 176.870 -0.005 0.000 1.072 160 L CA -0.125 54.726 54.840 0.019 0.000 0.798 160 L CB 1.623 43.690 42.059 0.013 0.000 1.307 160 L HN 0.511 nan 8.230 nan 0.000 0.475 161 S N -1.659 114.024 115.700 -0.028 0.000 2.843 161 S HA 0.178 4.648 4.470 -0.000 0.000 0.301 161 S C 0.123 174.694 174.600 -0.048 0.000 1.206 161 S CA -0.284 57.894 58.200 -0.036 0.000 0.875 161 S CB 1.136 64.316 63.200 -0.034 0.000 1.248 161 S HN 0.301 nan 8.310 nan 0.000 0.555 162 V N 1.556 121.448 119.914 -0.037 0.000 2.970 162 V HA 0.014 4.134 4.120 -0.000 0.000 0.260 162 V C 0.983 177.064 176.094 -0.023 0.000 1.100 162 V CA 1.745 64.030 62.300 -0.024 0.000 1.122 162 V CB -1.284 30.555 31.823 0.027 0.000 0.721 162 V HN 0.738 nan 8.190 nan 0.000 0.483 163 N N 0.367 119.040 118.700 -0.046 0.000 2.398 163 N HA 0.079 4.819 4.740 -0.000 0.000 0.188 163 N C 0.546 176.022 175.510 -0.057 0.000 1.122 163 N CA 0.297 53.314 53.050 -0.054 0.000 0.866 163 N CB 0.131 38.572 38.487 -0.077 0.000 0.970 163 N HN 0.438 nan 8.380 nan 0.000 0.462 164 S N 0.020 115.672 115.700 -0.080 0.000 2.586 164 S HA 0.269 4.739 4.470 -0.000 0.000 0.274 164 S C 0.859 175.364 174.600 -0.158 0.000 1.281 164 S CA -0.800 57.344 58.200 -0.093 0.000 1.035 164 S CB 1.424 64.574 63.200 -0.083 0.000 0.962 164 S HN 0.350 nan 8.310 nan 0.000 0.512 165 T N -0.448 114.033 114.554 -0.122 0.000 2.788 165 T HA 0.311 4.661 4.350 -0.000 0.000 0.287 165 T C 0.749 175.290 174.700 -0.265 0.000 1.007 165 T CA -0.354 61.662 62.100 -0.141 0.000 1.005 165 T CB -0.066 68.787 68.868 -0.026 0.000 1.012 165 T HN 0.352 nan 8.240 nan 0.000 0.530 166 F N 0.411 120.205 119.950 -0.260 0.000 2.234 166 F HA 0.031 4.558 4.527 -0.000 0.000 0.299 166 F C 2.285 177.830 175.800 -0.425 0.000 1.087 166 F CA 1.059 58.728 58.000 -0.552 0.000 1.340 166 F CB -0.491 37.765 39.000 -1.241 0.000 1.031 166 F HN 0.519 nan 8.300 nan 0.000 0.500 167 D N -0.092 120.261 120.400 -0.078 0.000 2.144 167 D HA -0.164 4.476 4.640 -0.000 0.000 0.199 167 D C 2.174 178.507 176.300 0.054 0.000 0.984 167 D CA 1.146 55.189 54.000 0.071 0.000 0.834 167 D CB -0.459 40.395 40.800 0.090 0.000 0.955 167 D HN 0.387 nan 8.370 nan 0.000 0.465 168 Q N 0.199 120.000 119.800 0.001 0.000 2.079 168 Q HA -0.084 4.256 4.340 -0.000 0.000 0.200 168 Q C 2.397 178.396 176.000 -0.002 0.000 0.974 168 Q CA 1.376 57.180 55.803 0.001 0.000 0.840 168 Q CB -0.084 28.642 28.738 -0.020 0.000 0.898 168 Q HN 0.360 nan 8.270 nan 0.000 0.430 169 V N -2.364 117.530 119.914 -0.034 0.000 2.970 169 V HA 0.063 4.183 4.120 -0.000 0.000 0.260 169 V C 1.946 178.052 176.094 0.021 0.000 1.100 169 V CA 1.322 63.602 62.300 -0.034 0.000 1.122 169 V CB -0.681 31.121 31.823 -0.035 0.000 0.721 169 V HN 0.237 nan 8.190 nan 0.000 0.483 170 A N 0.522 123.394 122.820 0.086 0.000 1.935 170 A HA 0.432 4.752 4.320 -0.000 0.000 0.214 170 A C 2.380 180.018 177.584 0.090 0.000 1.178 170 A CA 1.408 53.529 52.037 0.140 0.000 0.640 170 A CB -0.646 18.529 19.000 0.292 0.000 0.825 170 A HN 0.811 nan 8.150 nan 0.000 0.447 171 A N -0.134 122.733 122.820 0.079 0.000 1.970 171 A HA 0.334 4.654 4.320 -0.000 0.000 0.216 171 A C 2.318 179.945 177.584 0.072 0.000 1.170 171 A CA 1.451 53.530 52.037 0.069 0.000 0.645 171 A CB -0.748 18.290 19.000 0.063 0.000 0.816 171 A HN 0.960 nan 8.150 nan 0.000 0.447 172 A N -0.290 122.566 122.820 0.060 0.000 2.172 172 A HA 0.214 4.534 4.320 -0.000 0.000 0.216 172 A C 1.493 179.145 177.584 0.114 0.000 1.154 172 A CA 1.619 53.715 52.037 0.100 0.000 0.701 172 A CB -0.844 18.192 19.000 0.059 0.000 0.789 172 A HN 0.654 nan 8.150 nan 0.000 0.465 173 T N 0.000 114.585 114.554 0.052 0.000 3.816 173 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 173 T CA 0.000 62.157 62.100 0.094 0.000 1.349 173 T CB 0.000 68.899 68.868 0.052 0.000 0.612 173 T HN 0.000 nan 8.240 nan 0.000 0.658