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 3lx3_1_A DATA FIRST_RESID 10 DATA SEQUENCE DQIAELLVES PLFSFNCAHF IAFKGFRETL HGHNYNVSLR LRGNIQGDGY DATA SEQUENCE VIDFSILKEK VRKVCKQLDH HFILPMYSDV LNIQEVNDNF KITCEDNSEY DATA SEQUENCE SFPKRDCVQI PIKHSSTEEI GLYILNQLIE EIDLPFLKTR SVNYMEVTVS DATA SEQUENCE ESPSQKATVH RNI 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 10 D HA 0.000 nan 4.640 nan 0.000 0.175 10 D C 0.000 176.291 176.300 -0.015 0.000 2.045 10 D CA 0.000 53.991 54.000 -0.016 0.000 0.868 10 D CB 0.000 40.790 40.800 -0.017 0.000 0.688 11 Q N 1.416 121.207 119.800 -0.015 0.000 2.333 11 Q HA 0.546 4.882 4.340 -0.006 0.000 0.268 11 Q C -0.231 175.760 176.000 -0.016 0.000 1.007 11 Q CA -0.531 55.264 55.803 -0.014 0.000 0.810 11 Q CB 2.540 31.272 28.738 -0.010 0.000 1.264 11 Q HN 0.349 nan 8.270 nan 0.000 0.452 12 I N 1.961 122.520 120.570 -0.019 0.000 2.529 12 I HA 0.467 4.633 4.170 -0.006 0.000 0.284 12 I C 0.030 176.136 176.117 -0.018 0.000 1.082 12 I CA -0.125 61.161 61.300 -0.023 0.000 1.406 12 I CB 0.977 38.958 38.000 -0.033 0.000 1.405 12 I HN 0.587 nan 8.210 nan 0.000 0.548 13 A N 5.476 128.286 122.820 -0.017 0.000 2.454 13 A HA 0.590 4.906 4.320 -0.006 0.000 0.302 13 A C -0.904 176.678 177.584 -0.004 0.000 1.079 13 A CA -0.595 51.437 52.037 -0.008 0.000 0.731 13 A CB 1.594 20.593 19.000 -0.003 0.000 1.299 13 A HN 0.718 nan 8.150 nan 0.000 0.413 14 E N 1.845 122.052 120.200 0.012 0.000 2.133 14 E HA 0.588 4.934 4.350 -0.006 0.000 0.274 14 E C -1.427 175.216 176.600 0.071 0.000 0.930 14 E CA -0.405 56.016 56.400 0.035 0.000 0.770 14 E CB 0.837 30.551 29.700 0.023 0.000 1.104 14 E HN 0.614 nan 8.360 nan 0.000 0.403 15 L N 4.717 125.994 121.223 0.090 0.000 2.322 15 L HA 0.514 4.850 4.340 -0.006 0.000 0.279 15 L C -0.659 176.338 176.870 0.212 0.000 1.036 15 L CA -1.141 53.805 54.840 0.176 0.000 0.807 15 L CB 1.327 43.443 42.059 0.095 0.000 1.226 15 L HN 0.520 nan 8.230 nan 0.000 0.433 16 L N 4.240 125.620 121.223 0.261 0.000 2.381 16 L HA 0.643 4.979 4.340 -0.006 0.000 0.274 16 L C -0.719 176.250 176.870 0.165 0.000 0.988 16 L CA -0.506 54.442 54.840 0.180 0.000 0.824 16 L CB 2.010 44.137 42.059 0.113 0.000 1.263 16 L HN 0.334 nan 8.230 nan 0.000 0.410 17 V N 2.496 122.524 119.914 0.190 0.000 2.487 17 V HA 0.924 5.041 4.120 -0.006 0.000 0.298 17 V C -0.905 175.376 176.094 0.311 0.000 1.028 17 V CA -0.303 62.125 62.300 0.213 0.000 0.860 17 V CB 1.442 33.453 31.823 0.313 0.000 0.991 17 V HN 0.952 nan 8.190 nan 0.000 0.427 18 E N 2.807 123.083 120.200 0.127 0.000 2.335 18 E HA 0.751 5.097 4.350 -0.006 0.000 0.280 18 E C -1.424 174.942 176.600 -0.389 0.000 0.918 18 E CA -0.672 55.710 56.400 -0.030 0.000 0.765 18 E CB 2.244 31.944 29.700 -0.001 0.000 1.218 18 E HN 0.809 nan 8.360 nan 0.000 0.425 19 S N 2.472 117.781 115.700 -0.651 0.000 2.542 19 S HA 0.364 4.830 4.470 -0.006 0.000 0.276 19 S C -2.358 171.976 174.600 -0.444 0.000 1.148 19 S CA -1.107 56.672 58.200 -0.701 0.000 0.886 19 S CB 1.633 64.094 63.200 -1.233 0.000 1.109 19 S HN 0.520 nan 8.310 nan 0.000 0.458 20 P HA -0.032 nan 4.420 nan 0.000 0.223 20 P C 1.472 178.716 177.300 -0.093 0.000 1.144 20 P CA 0.642 63.663 63.100 -0.132 0.000 0.783 20 P CB 0.067 31.712 31.700 -0.092 0.000 0.771 21 L N -1.649 119.478 121.223 -0.160 0.000 2.201 21 L HA -0.053 4.283 4.340 -0.006 0.000 0.212 21 L C 0.930 177.938 176.870 0.229 0.000 1.105 21 L CA 0.732 55.570 54.840 -0.004 0.000 0.775 21 L CB -0.496 41.558 42.059 -0.010 0.000 0.913 21 L HN -0.136 nan 8.230 nan 0.000 0.440 22 F N -0.072 119.913 119.950 0.058 0.000 2.640 22 F HA 0.249 4.772 4.527 -0.007 0.000 0.354 22 F C 0.515 176.391 175.800 0.127 0.000 1.213 22 F CA -0.555 57.501 58.000 0.093 0.000 1.314 22 F CB -0.972 38.075 39.000 0.079 0.000 1.679 22 F HN -0.177 nan 8.300 nan 0.000 0.622 23 S N 1.282 117.169 115.700 0.312 0.000 2.568 23 S HA 0.813 5.279 4.470 -0.006 0.000 0.293 23 S C -0.885 173.914 174.600 0.332 0.000 1.089 23 S CA -0.589 57.737 58.200 0.209 0.000 0.945 23 S CB 2.003 65.264 63.200 0.101 0.000 1.077 23 S HN 0.245 nan 8.310 nan 0.000 0.485 24 F N 0.109 120.168 119.950 0.180 0.000 2.579 24 F HA 0.618 5.140 4.527 -0.007 0.000 0.325 24 F C -0.763 175.173 175.800 0.227 0.000 1.162 24 F CA -1.105 56.999 58.000 0.173 0.000 0.946 24 F CB 0.728 39.793 39.000 0.109 0.000 1.211 24 F HN 0.208 nan 8.300 nan 0.000 0.447 25 N N 3.915 122.781 118.700 0.277 0.000 2.462 25 N HA 0.472 5.208 4.740 -0.006 0.000 0.242 25 N C -1.134 174.464 175.510 0.147 0.000 1.010 25 N CA -0.160 52.989 53.050 0.165 0.000 0.939 25 N CB 1.338 39.895 38.487 0.117 0.000 1.127 25 N HN 0.675 nan 8.380 nan 0.000 0.509 26 C N 0.639 120.060 119.300 0.203 0.000 2.994 26 C HA 0.852 5.309 4.460 -0.006 0.000 0.304 26 C C 0.377 175.445 174.990 0.129 0.000 1.273 26 C CA -0.920 58.213 59.018 0.192 0.000 1.537 26 C CB 1.402 29.318 27.740 0.294 0.000 2.001 26 C HN 0.715 nan 8.230 nan 0.000 0.471 27 A N 0.918 123.788 122.820 0.083 0.000 2.295 27 A HA 0.895 5.211 4.320 -0.006 0.000 0.318 27 A C -0.549 177.072 177.584 0.061 0.000 1.134 27 A CA -0.060 52.035 52.037 0.098 0.000 0.827 27 A CB 0.409 19.503 19.000 0.156 0.000 1.136 27 A HN 1.260 nan 8.150 nan 0.000 0.493 28 H N -1.454 117.536 119.070 -0.133 0.000 2.932 28 H HA 0.729 5.282 4.556 -0.006 0.000 0.307 28 H C -1.252 174.086 175.328 0.016 0.000 1.391 28 H CA -0.947 54.941 56.048 -0.265 0.000 1.130 28 H CB 1.060 30.699 29.762 -0.206 0.000 1.836 28 H HN 1.178 nan 8.280 nan 0.000 0.522 29 F N -0.093 119.632 119.950 -0.375 0.000 2.628 29 F HA 0.570 5.094 4.527 -0.006 0.000 0.309 29 F C -1.917 173.770 175.800 -0.188 0.000 1.108 29 F CA -1.366 56.386 58.000 -0.414 0.000 0.971 29 F CB 0.862 39.792 39.000 -0.117 0.000 1.279 29 F HN 0.510 nan 8.300 nan 0.000 0.441 30 I N 3.043 123.679 120.570 0.109 0.000 2.474 30 I HA 0.628 4.794 4.170 -0.006 0.000 0.287 30 I C 0.062 176.365 176.117 0.310 0.000 1.048 30 I CA -0.464 61.008 61.300 0.287 0.000 1.383 30 I CB 1.360 39.641 38.000 0.469 0.000 1.412 30 I HN 0.918 nan 8.210 nan 0.000 0.531 31 A N 7.092 130.096 122.820 0.307 0.000 2.427 31 A HA 0.843 5.159 4.320 -0.006 0.000 0.298 31 A C -0.954 176.880 177.584 0.416 0.000 1.036 31 A CA -0.403 51.775 52.037 0.235 0.000 0.701 31 A CB 0.945 20.089 19.000 0.240 0.000 1.250 31 A HN 0.628 nan 8.150 nan 0.000 0.412 32 F N 0.042 120.208 119.950 0.360 0.000 2.869 32 F HA 0.687 5.211 4.527 -0.005 0.000 0.325 32 F C -0.357 175.587 175.800 0.240 0.000 1.184 32 F CA -1.475 56.714 58.000 0.314 0.000 0.951 32 F CB 0.780 39.905 39.000 0.208 0.000 1.421 32 F HN 0.230 nan 8.300 nan 0.000 0.501 33 K N 1.194 121.906 120.400 0.520 0.000 2.436 33 K HA 0.356 4.672 4.320 -0.006 0.000 0.282 33 K C 0.833 177.609 176.600 0.294 0.000 1.044 33 K CA 1.005 57.480 56.287 0.313 0.000 1.028 33 K CB -0.069 32.582 32.500 0.251 0.000 0.919 33 K HN 1.134 nan 8.250 nan 0.000 0.474 34 G N 2.619 111.517 108.800 0.164 0.000 2.179 34 G HA2 -0.294 3.662 3.960 -0.006 0.000 0.260 34 G HA3 -0.294 3.662 3.960 -0.006 0.000 0.260 34 G C -0.250 174.711 174.900 0.101 0.000 0.977 34 G CA 0.189 45.367 45.100 0.129 0.000 0.641 34 G HN 0.534 nan 8.290 nan 0.000 0.533 35 F N 0.475 120.275 119.950 -0.251 0.000 2.588 35 F HA 0.779 5.302 4.527 -0.006 0.000 0.314 35 F C -0.604 174.993 175.800 -0.339 0.000 1.134 35 F CA -1.355 56.390 58.000 -0.425 0.000 0.961 35 F CB 1.610 40.022 39.000 -0.981 0.000 1.239 35 F HN 0.091 nan 8.300 nan 0.000 0.448 36 R N 5.008 124.924 120.500 -0.975 0.000 2.621 36 R HA 0.370 4.706 4.340 -0.006 0.000 0.284 36 R C -1.339 174.371 176.300 -0.984 0.000 0.998 36 R CA -0.387 55.316 56.100 -0.662 0.000 0.895 36 R CB 2.411 32.541 30.300 -0.284 0.000 1.195 36 R HN 0.974 nan 8.270 nan 0.000 0.450 37 E N 1.122 120.954 120.200 -0.613 0.000 2.299 37 E HA 0.409 4.755 4.350 -0.006 0.000 0.260 37 E C -0.654 175.838 176.600 -0.180 0.000 0.944 37 E CA -0.811 55.377 56.400 -0.353 0.000 0.815 37 E CB 1.214 30.849 29.700 -0.107 0.000 1.252 37 E HN 0.544 nan 8.360 nan 0.000 0.418 38 T N -0.375 114.129 114.554 -0.083 0.000 2.898 38 T HA 0.194 4.540 4.350 -0.006 0.000 0.301 38 T C 0.430 175.215 174.700 0.141 0.000 1.049 38 T CA -0.922 61.163 62.100 -0.025 0.000 1.095 38 T CB 0.555 69.423 68.868 -0.001 0.000 0.976 38 T HN 0.426 nan 8.240 nan 0.000 0.539 39 L N 4.528 125.824 121.223 0.121 0.000 2.540 39 L HA 0.245 4.581 4.340 -0.006 0.000 0.276 39 L C 0.514 177.550 176.870 0.277 0.000 1.212 39 L CA 0.958 55.949 54.840 0.252 0.000 0.893 39 L CB -0.597 41.640 42.059 0.297 0.000 1.138 39 L HN 1.023 nan 8.230 nan 0.000 0.491 40 H N 2.605 121.750 119.070 0.125 0.000 3.234 40 H HA 0.860 5.412 4.556 -0.007 0.000 0.280 40 H C -0.666 174.680 175.328 0.029 0.000 1.601 40 H CA -0.593 55.476 56.048 0.036 0.000 1.198 40 H CB 1.115 30.864 29.762 -0.021 0.000 1.840 40 H HN 0.663 nan 8.280 nan 0.000 0.681 41 G N -0.927 107.744 108.800 -0.215 0.000 2.600 41 G HA2 0.506 4.463 3.960 -0.006 0.000 0.293 41 G HA3 0.506 4.463 3.960 -0.006 0.000 0.293 41 G C -2.037 172.514 174.900 -0.581 0.000 1.408 41 G CA -0.650 44.273 45.100 -0.296 0.000 0.782 41 G HN 0.799 nan 8.290 nan 0.000 0.482 42 H N -0.361 118.655 119.070 -0.091 0.000 3.046 42 H HA 0.328 4.881 4.556 -0.006 0.000 0.361 42 H C -0.854 174.337 175.328 -0.228 0.000 1.235 42 H CA -0.829 55.055 56.048 -0.275 0.000 1.146 42 H CB 1.988 31.282 29.762 -0.779 0.000 1.859 42 H HN 0.373 nan 8.280 nan 0.000 0.548 43 N N 2.226 120.882 118.700 -0.074 0.000 2.663 43 N HA 0.086 4.822 4.740 -0.006 0.000 0.250 43 N C -0.541 174.845 175.510 -0.207 0.000 1.129 43 N CA -0.029 52.972 53.050 -0.082 0.000 0.995 43 N CB -0.097 38.364 38.487 -0.044 0.000 1.324 43 N HN 0.315 nan 8.380 nan 0.000 0.512 44 Y N 0.918 120.988 120.300 -0.383 0.000 2.397 44 Y HA 0.091 4.637 4.550 -0.007 0.000 0.335 44 Y C 1.154 176.729 175.900 -0.541 0.000 1.213 44 Y CA 0.332 58.037 58.100 -0.658 0.000 1.391 44 Y CB 0.717 38.261 38.460 -1.526 0.000 1.293 44 Y HN 0.255 nan 8.280 nan 0.000 0.557 45 N N 1.004 119.611 118.700 -0.154 0.000 2.238 45 N HA 0.542 5.278 4.740 -0.006 0.000 0.302 45 N C -1.747 173.823 175.510 0.101 0.000 1.072 45 N CA -0.526 52.517 53.050 -0.011 0.000 0.792 45 N CB 2.591 41.072 38.487 -0.010 0.000 1.425 45 N HN 0.227 nan 8.380 nan 0.000 0.478 46 V N 1.132 121.180 119.914 0.223 0.000 2.588 46 V HA 0.482 4.598 4.120 -0.006 0.000 0.304 46 V C -0.070 176.196 176.094 0.286 0.000 1.042 46 V CA -0.632 61.821 62.300 0.255 0.000 0.877 46 V CB 1.686 33.686 31.823 0.295 0.000 0.996 46 V HN 0.827 nan 8.190 nan 0.000 0.425 47 S N 4.818 120.642 115.700 0.206 0.000 2.566 47 S HA 0.898 5.365 4.470 -0.006 0.000 0.298 47 S C -1.121 173.568 174.600 0.148 0.000 1.083 47 S CA -0.767 57.564 58.200 0.218 0.000 0.978 47 S CB 2.152 65.445 63.200 0.156 0.000 1.073 47 S HN 0.691 nan 8.310 nan 0.000 0.491 48 L N 1.572 122.882 121.223 0.145 0.000 2.385 48 L HA 0.719 5.056 4.340 -0.006 0.000 0.273 48 L C -0.481 176.457 176.870 0.113 0.000 0.990 48 L CA -0.536 54.358 54.840 0.089 0.000 0.821 48 L CB 1.846 43.929 42.059 0.042 0.000 1.279 48 L HN 0.973 nan 8.230 nan 0.000 0.412 49 R N 4.535 125.096 120.500 0.101 0.000 2.670 49 R HA 0.883 5.219 4.340 -0.006 0.000 0.289 49 R C -1.777 174.603 176.300 0.133 0.000 0.965 49 R CA -0.664 55.516 56.100 0.134 0.000 0.899 49 R CB 1.449 31.845 30.300 0.160 0.000 1.173 49 R HN 0.717 nan 8.270 nan 0.000 0.456 50 L N -0.467 120.847 121.223 0.151 0.000 2.479 50 L HA 0.714 5.050 4.340 -0.006 0.000 0.255 50 L C -1.323 175.642 176.870 0.158 0.000 1.026 50 L CA -0.974 53.963 54.840 0.162 0.000 0.842 50 L CB 1.988 44.089 42.059 0.069 0.000 1.444 50 L HN 0.583 nan 8.230 nan 0.000 0.409 51 R N -0.184 120.414 120.500 0.163 0.000 2.686 51 R HA 0.922 5.258 4.340 -0.006 0.000 0.283 51 R C -0.577 175.743 176.300 0.034 0.000 0.978 51 R CA -0.533 55.608 56.100 0.069 0.000 0.897 51 R CB 2.292 32.601 30.300 0.015 0.000 1.192 51 R HN 1.141 nan 8.270 nan 0.000 0.457 52 G N 0.914 109.712 108.800 -0.004 0.000 2.548 52 G HA2 0.207 4.164 3.960 -0.006 0.000 0.301 52 G HA3 0.207 4.164 3.960 -0.006 0.000 0.301 52 G C -1.575 173.308 174.900 -0.027 0.000 1.349 52 G CA -0.809 44.279 45.100 -0.021 0.000 0.792 52 G HN 0.395 nan 8.290 nan 0.000 0.481 53 N N -0.117 118.564 118.700 -0.032 0.000 2.524 53 N HA 0.357 5.093 4.740 -0.006 0.000 0.283 53 N C 0.197 175.690 175.510 -0.029 0.000 1.142 53 N CA -0.332 52.702 53.050 -0.028 0.000 0.984 53 N CB 1.583 40.053 38.487 -0.028 0.000 1.155 53 N HN 0.392 nan 8.380 nan 0.000 0.467 54 I N 2.205 122.763 120.570 -0.020 0.000 2.598 54 I HA -0.079 4.087 4.170 -0.006 0.000 0.284 54 I C 1.080 177.186 176.117 -0.019 0.000 1.140 54 I CA 0.000 61.292 61.300 -0.013 0.000 1.420 54 I CB 0.248 38.246 38.000 -0.004 0.000 1.387 54 I HN 0.148 nan 8.210 nan 0.000 0.553 55 Q N 4.427 124.215 119.800 -0.021 0.000 2.237 55 Q HA 0.201 4.537 4.340 -0.006 0.000 0.219 55 Q C 1.368 177.343 176.000 -0.042 0.000 0.999 55 Q CA -0.068 55.715 55.803 -0.032 0.000 0.959 55 Q CB 0.638 29.356 28.738 -0.034 0.000 1.173 55 Q HN 0.825 nan 8.270 nan 0.000 0.527 56 G N 0.696 109.469 108.800 -0.045 0.000 2.470 56 G HA2 -0.242 3.714 3.960 -0.006 0.000 0.220 56 G HA3 -0.242 3.714 3.960 -0.006 0.000 0.220 56 G C 0.612 175.465 174.900 -0.079 0.000 1.121 56 G CA 1.111 46.181 45.100 -0.050 0.000 0.766 56 G HN 0.684 nan 8.290 nan 0.000 0.553 57 D N -1.048 119.286 120.400 -0.110 0.000 2.349 57 D HA 0.224 4.860 4.640 -0.006 0.000 0.224 57 D C 1.728 177.841 176.300 -0.311 0.000 1.029 57 D CA 0.724 54.606 54.000 -0.197 0.000 0.879 57 D CB -0.420 40.248 40.800 -0.220 0.000 0.906 57 D HN 0.457 nan 8.370 nan 0.000 0.528 58 G N -1.029 107.659 108.800 -0.186 0.000 2.176 58 G HA2 -0.239 3.717 3.960 -0.006 0.000 0.232 58 G HA3 -0.239 3.717 3.960 -0.006 0.000 0.232 58 G C -0.365 174.556 174.900 0.034 0.000 0.986 58 G CA 0.064 45.091 45.100 -0.122 0.000 0.643 58 G HN 0.269 nan 8.290 nan 0.000 0.522 59 Y N -0.581 119.680 120.300 -0.066 0.000 2.487 59 Y HA 0.649 5.195 4.550 -0.007 0.000 0.337 59 Y C 1.514 177.342 175.900 -0.120 0.000 1.076 59 Y CA -1.101 56.930 58.100 -0.116 0.000 1.115 59 Y CB 1.529 39.914 38.460 -0.125 0.000 1.235 59 Y HN -0.079 nan 8.280 nan 0.000 0.468 60 V N 2.109 122.026 119.914 0.005 0.000 2.244 60 V HA -0.110 4.006 4.120 -0.006 0.000 0.244 60 V C 0.519 176.577 176.094 -0.060 0.000 1.042 60 V CA 1.722 63.992 62.300 -0.050 0.000 1.006 60 V CB -0.128 31.644 31.823 -0.085 0.000 0.641 60 V HN 0.687 nan 8.190 nan 0.000 0.446 61 I N -0.775 119.734 120.570 -0.102 0.000 2.787 61 I HA 0.315 4.481 4.170 -0.006 0.000 0.294 61 I C -1.559 174.448 176.117 -0.183 0.000 1.365 61 I CA -0.797 60.456 61.300 -0.079 0.000 1.029 61 I CB 2.091 40.025 38.000 -0.110 0.000 1.313 61 I HN 0.050 nan 8.210 nan 0.000 0.431 62 D N 5.555 125.921 120.400 -0.057 0.000 2.472 62 D HA 0.012 4.648 4.640 -0.006 0.000 0.248 62 D C 0.884 177.088 176.300 -0.161 0.000 1.174 62 D CA 0.494 54.359 54.000 -0.224 0.000 0.883 62 D CB 0.485 41.332 40.800 0.078 0.000 1.149 62 D HN 0.355 nan 8.370 nan 0.000 0.488 63 F N 2.051 121.860 119.950 -0.235 0.000 2.147 63 F HA -0.267 4.255 4.527 -0.007 0.000 0.301 63 F C 2.744 178.520 175.800 -0.040 0.000 1.084 63 F CA 1.505 59.441 58.000 -0.108 0.000 1.268 63 F CB -0.919 38.016 39.000 -0.108 0.000 1.009 63 F HN 0.477 nan 8.300 nan 0.000 0.486 64 S N 0.071 115.858 115.700 0.144 0.000 2.399 64 S HA -0.181 4.285 4.470 -0.006 0.000 0.231 64 S C 2.031 176.677 174.600 0.077 0.000 1.022 64 S CA 1.314 59.578 58.200 0.107 0.000 0.983 64 S CB -1.047 62.205 63.200 0.087 0.000 0.803 64 S HN 0.435 nan 8.310 nan 0.000 0.480 65 I N 1.600 122.215 120.570 0.075 0.000 2.202 65 I HA -0.138 4.028 4.170 -0.006 0.000 0.242 65 I C 2.459 178.603 176.117 0.044 0.000 1.091 65 I CA 1.139 62.475 61.300 0.060 0.000 1.368 65 I CB -0.497 37.571 38.000 0.112 0.000 1.058 65 I HN 0.276 nan 8.210 nan 0.000 0.410 66 L N 0.540 121.802 121.223 0.065 0.000 2.012 66 L HA -0.236 4.101 4.340 -0.006 0.000 0.210 66 L C 2.583 179.422 176.870 -0.052 0.000 1.073 66 L CA 1.659 56.517 54.840 0.032 0.000 0.748 66 L CB -0.756 41.360 42.059 0.096 0.000 0.891 66 L HN 0.210 nan 8.230 nan 0.000 0.431 67 K N -0.021 120.379 120.400 0.001 0.000 2.057 67 K HA -0.227 4.089 4.320 -0.006 0.000 0.207 67 K C 2.073 178.604 176.600 -0.116 0.000 1.049 67 K CA 1.491 57.740 56.287 -0.063 0.000 0.931 67 K CB -0.145 32.446 32.500 0.151 0.000 0.714 67 K HN 0.320 nan 8.250 nan 0.000 0.440 68 E N 1.128 121.307 120.200 -0.035 0.000 2.058 68 E HA -0.219 4.127 4.350 -0.006 0.000 0.194 68 E C 1.659 178.215 176.600 -0.075 0.000 0.997 68 E CA 1.271 57.651 56.400 -0.033 0.000 0.801 68 E CB 0.265 29.958 29.700 -0.012 0.000 0.746 68 E HN 0.037 nan 8.360 nan 0.000 0.450 69 K N 0.232 120.579 120.400 -0.089 0.000 2.103 69 K HA -0.045 4.271 4.320 -0.006 0.000 0.204 69 K C 2.241 178.748 176.600 -0.155 0.000 1.052 69 K CA 0.735 56.962 56.287 -0.099 0.000 0.945 69 K CB -0.494 31.963 32.500 -0.072 0.000 0.722 69 K HN 0.122 nan 8.250 nan 0.000 0.443 70 V N 1.546 121.306 119.914 -0.256 0.000 2.343 70 V HA -0.217 3.899 4.120 -0.006 0.000 0.247 70 V C 2.643 178.561 176.094 -0.294 0.000 1.051 70 V CA 1.789 63.868 62.300 -0.367 0.000 1.036 70 V CB -0.494 30.887 31.823 -0.738 0.000 0.654 70 V HN 0.318 nan 8.190 nan 0.000 0.451 71 R N 0.312 120.650 120.500 -0.269 0.000 2.091 71 R HA -0.238 4.098 4.340 -0.006 0.000 0.238 71 R C 2.451 178.733 176.300 -0.029 0.000 1.136 71 R CA 2.177 58.238 56.100 -0.064 0.000 0.959 71 R CB -0.277 30.029 30.300 0.011 0.000 0.856 71 R HN 0.512 nan 8.270 nan 0.000 0.437 72 K N -0.058 120.308 120.400 -0.056 0.000 2.032 72 K HA -0.131 4.185 4.320 -0.006 0.000 0.209 72 K C 1.881 178.449 176.600 -0.053 0.000 1.048 72 K CA 1.815 58.076 56.287 -0.043 0.000 0.927 72 K CB -0.033 32.436 32.500 -0.053 0.000 0.712 72 K HN 0.077 nan 8.250 nan 0.000 0.441 73 V N 0.905 120.767 119.914 -0.087 0.000 2.295 73 V HA -0.326 3.790 4.120 -0.006 0.000 0.246 73 V C 2.552 178.578 176.094 -0.113 0.000 1.049 73 V CA 1.802 64.032 62.300 -0.116 0.000 1.024 73 V CB -0.520 31.209 31.823 -0.156 0.000 0.648 73 V HN 0.534 nan 8.190 nan 0.000 0.447 74 C N -0.091 119.176 119.300 -0.054 0.000 2.413 74 C HA -0.176 4.281 4.460 -0.006 0.000 0.276 74 C C 2.822 177.850 174.990 0.063 0.000 1.248 74 C CA 1.500 60.541 59.018 0.040 0.000 1.742 74 C CB -0.861 27.013 27.740 0.222 0.000 2.017 74 C HN 0.567 nan 8.230 nan 0.000 0.481 75 K N 0.998 121.432 120.400 0.056 0.000 2.148 75 K HA -0.131 4.185 4.320 -0.006 0.000 0.204 75 K C 2.000 178.644 176.600 0.073 0.000 1.050 75 K CA 1.439 57.773 56.287 0.078 0.000 0.942 75 K CB -0.368 32.165 32.500 0.054 0.000 0.724 75 K HN 0.580 nan 8.250 nan 0.000 0.446 76 Q N -0.286 119.521 119.800 0.012 0.000 2.167 76 Q HA -0.069 4.267 4.340 -0.006 0.000 0.202 76 Q C 1.898 177.887 176.000 -0.020 0.000 0.970 76 Q CA 1.488 57.287 55.803 -0.006 0.000 0.855 76 Q CB -0.034 28.674 28.738 -0.049 0.000 0.911 76 Q HN 0.294 nan 8.270 nan 0.000 0.438 77 L N 0.069 121.252 121.223 -0.066 0.000 2.162 77 L HA 0.022 4.358 4.340 -0.006 0.000 0.205 77 L C 0.804 177.818 176.870 0.240 0.000 1.086 77 L CA -0.148 54.639 54.840 -0.088 0.000 0.778 77 L CB -0.165 41.584 42.059 -0.517 0.000 0.928 77 L HN 0.144 nan 8.230 nan 0.000 0.446 78 D N -0.090 120.477 120.400 0.279 0.000 2.525 78 D HA -0.131 4.506 4.640 -0.006 0.000 0.235 78 D C 0.534 177.034 176.300 0.333 0.000 1.137 78 D CA 0.762 54.975 54.000 0.355 0.000 0.868 78 D CB 0.129 41.103 40.800 0.290 0.000 1.180 78 D HN 0.188 nan 8.370 nan 0.000 0.465 79 H N 1.206 120.323 119.070 0.078 0.000 2.931 79 H HA -0.191 4.361 4.556 -0.007 0.000 0.290 79 H C -0.706 174.406 175.328 -0.360 0.000 1.264 79 H CA 0.669 56.650 56.048 -0.112 0.000 1.140 79 H CB -1.450 28.215 29.762 -0.161 0.000 1.343 79 H HN 0.581 nan 8.280 nan 0.000 0.403 80 H N -1.335 117.788 119.070 0.088 0.000 2.977 80 H HA 0.324 4.876 4.556 -0.006 0.000 0.350 80 H C -0.720 174.632 175.328 0.041 0.000 1.238 80 H CA -0.642 55.442 56.048 0.061 0.000 1.124 80 H CB 1.018 30.811 29.762 0.051 0.000 1.866 80 H HN 0.103 nan 8.280 nan 0.000 0.550 81 F N 2.069 122.034 119.950 0.025 0.000 2.438 81 F HA 0.341 4.865 4.527 -0.005 0.000 0.356 81 F C -0.440 175.331 175.800 -0.048 0.000 1.099 81 F CA -0.424 57.517 58.000 -0.098 0.000 1.185 81 F CB 0.180 38.961 39.000 -0.364 0.000 1.115 81 F HN 0.324 nan 8.300 nan 0.000 0.526 82 I N 7.795 127.911 120.570 -0.757 0.000 2.363 82 I HA 0.091 4.258 4.170 -0.006 0.000 0.292 82 I C -0.779 174.800 176.117 -0.896 0.000 1.075 82 I CA -0.447 60.468 61.300 -0.641 0.000 1.333 82 I CB 0.768 38.495 38.000 -0.456 0.000 1.415 82 I HN 0.423 nan 8.210 nan 0.000 0.502 83 L N 10.991 131.921 121.223 -0.488 0.000 2.276 83 L HA 0.525 4.861 4.340 -0.006 0.000 0.286 83 L C -2.376 174.286 176.870 -0.345 0.000 1.024 83 L CA -2.122 52.537 54.840 -0.302 0.000 0.826 83 L CB 0.843 42.828 42.059 -0.123 0.000 1.211 83 L HN 0.262 nan 8.230 nan 0.000 0.422 84 P HA 0.136 nan 4.420 nan 0.000 0.280 84 P C 0.524 177.656 177.300 -0.281 0.000 1.386 84 P CA -0.345 62.574 63.100 -0.301 0.000 0.899 84 P CB 0.618 32.178 31.700 -0.233 0.000 1.098 85 M N 1.388 120.757 119.600 -0.385 0.000 2.557 85 M HA -0.020 4.456 4.480 -0.006 0.000 0.259 85 M C -0.266 175.920 176.300 -0.190 0.000 1.086 85 M CA 1.537 56.617 55.300 -0.366 0.000 1.096 85 M CB -0.397 31.917 32.600 -0.476 0.000 1.424 85 M HN 0.010 nan 8.290 nan 0.000 0.488 86 Y N 0.959 121.174 120.300 -0.141 0.000 2.607 86 Y HA 0.427 4.973 4.550 -0.007 0.000 0.266 86 Y C 0.956 176.773 175.900 -0.139 0.000 1.178 86 Y CA -1.447 56.582 58.100 -0.118 0.000 1.226 86 Y CB -0.648 37.749 38.460 -0.106 0.000 1.144 86 Y HN 0.211 nan 8.280 nan 0.000 0.528 87 S N 1.655 117.341 115.700 -0.023 0.000 2.549 87 S HA 0.001 4.467 4.470 -0.006 0.000 0.283 87 S C 1.074 175.665 174.600 -0.014 0.000 1.320 87 S CA -0.290 57.861 58.200 -0.082 0.000 1.058 87 S CB 0.457 63.612 63.200 -0.075 0.000 0.882 87 S HN 0.528 nan 8.310 nan 0.000 0.498 88 D N 3.124 123.521 120.400 -0.006 0.000 2.339 88 D HA -0.035 4.601 4.640 -0.006 0.000 0.217 88 D C 1.225 177.564 176.300 0.066 0.000 1.050 88 D CA 0.501 54.522 54.000 0.036 0.000 0.856 88 D CB -0.268 40.559 40.800 0.046 0.000 0.922 88 D HN 0.389 nan 8.370 nan 0.000 0.518 89 V N -2.819 117.143 119.914 0.080 0.000 3.346 89 V HA 0.394 4.510 4.120 -0.006 0.000 0.309 89 V C 0.163 176.314 176.094 0.096 0.000 1.457 89 V CA -0.516 61.845 62.300 0.102 0.000 1.069 89 V CB -0.365 31.546 31.823 0.147 0.000 0.944 89 V HN -0.039 nan 8.190 nan 0.000 0.449 90 L N 1.773 123.041 121.223 0.074 0.000 2.346 90 L HA 0.604 4.941 4.340 -0.006 0.000 0.276 90 L C -0.499 176.407 176.870 0.059 0.000 1.006 90 L CA -0.421 54.467 54.840 0.081 0.000 0.817 90 L CB 1.908 44.005 42.059 0.063 0.000 1.272 90 L HN 0.090 nan 8.230 nan 0.000 0.421 91 N N 4.047 122.787 118.700 0.067 0.000 2.457 91 N HA 0.400 5.136 4.740 -0.006 0.000 0.250 91 N C -1.117 174.427 175.510 0.056 0.000 0.982 91 N CA -0.270 52.812 53.050 0.054 0.000 0.941 91 N CB 0.887 39.404 38.487 0.051 0.000 1.120 91 N HN 0.512 nan 8.380 nan 0.000 0.505 92 I N 3.061 123.658 120.570 0.045 0.000 2.328 92 I HA 0.209 4.375 4.170 -0.006 0.000 0.287 92 I C 0.098 176.270 176.117 0.091 0.000 1.012 92 I CA -0.508 60.819 61.300 0.046 0.000 1.195 92 I CB 1.189 39.169 38.000 -0.033 0.000 1.350 92 I HN 0.265 nan 8.210 nan 0.000 0.464 93 Q N 5.473 125.350 119.800 0.128 0.000 2.309 93 Q HA 0.423 4.759 4.340 -0.006 0.000 0.264 93 Q C -0.915 175.201 176.000 0.194 0.000 1.008 93 Q CA -0.794 55.084 55.803 0.126 0.000 0.853 93 Q CB 2.545 31.327 28.738 0.073 0.000 1.314 93 Q HN 0.488 nan 8.270 nan 0.000 0.448 94 E N 1.530 121.820 120.200 0.150 0.000 2.146 94 E HA 0.334 4.680 4.350 -0.006 0.000 0.282 94 E C -1.122 175.482 176.600 0.007 0.000 0.989 94 E CA -0.405 56.039 56.400 0.073 0.000 0.799 94 E CB 1.482 31.213 29.700 0.052 0.000 1.088 94 E HN 0.175 nan 8.360 nan 0.000 0.397 95 V N 5.238 125.134 119.914 -0.031 0.000 2.409 95 V HA 0.133 4.249 4.120 -0.006 0.000 0.290 95 V C 0.372 176.432 176.094 -0.056 0.000 1.017 95 V CA -0.803 61.479 62.300 -0.030 0.000 0.841 95 V CB 0.800 32.612 31.823 -0.019 0.000 1.003 95 V HN 0.766 nan 8.190 nan 0.000 0.426 96 N N 3.628 122.299 118.700 -0.049 0.000 1.241 96 N HA -0.243 4.493 4.740 -0.006 0.000 0.135 96 N C 0.461 175.918 175.510 -0.087 0.000 0.723 96 N CA 1.956 54.974 53.050 -0.053 0.000 0.950 96 N CB -0.508 37.955 38.487 -0.040 0.000 1.215 96 N HN 0.780 nan 8.380 nan 0.000 0.520 97 D N 1.907 122.254 120.400 -0.088 0.000 2.491 97 D HA 0.239 4.876 4.640 -0.006 0.000 0.228 97 D C -0.377 175.824 176.300 -0.166 0.000 1.183 97 D CA 0.084 54.011 54.000 -0.122 0.000 0.827 97 D CB -0.428 40.328 40.800 -0.073 0.000 0.989 97 D HN 0.237 nan 8.370 nan 0.000 0.494 98 N N -0.304 118.291 118.700 -0.175 0.000 2.362 98 N HA 0.405 5.141 4.740 -0.006 0.000 0.299 98 N C -1.003 174.356 175.510 -0.252 0.000 1.170 98 N CA -0.480 52.475 53.050 -0.159 0.000 0.825 98 N CB 1.139 39.596 38.487 -0.050 0.000 1.299 98 N HN -0.205 nan 8.380 nan 0.000 0.502 99 F N 0.629 120.604 119.950 0.043 0.000 2.415 99 F HA 0.400 4.923 4.527 -0.006 0.000 0.348 99 F C 0.749 176.515 175.800 -0.056 0.000 1.119 99 F CA -0.657 57.356 58.000 0.022 0.000 1.069 99 F CB 1.118 40.165 39.000 0.078 0.000 1.124 99 F HN 0.122 nan 8.300 nan 0.000 0.472 100 K N 5.020 125.505 120.400 0.141 0.000 2.235 100 K HA 0.650 4.966 4.320 -0.006 0.000 0.266 100 K C -1.278 175.352 176.600 0.051 0.000 0.980 100 K CA -0.353 55.947 56.287 0.022 0.000 0.849 100 K CB 0.834 33.338 32.500 0.006 0.000 1.098 100 K HN 0.677 nan 8.250 nan 0.000 0.445 101 I N 3.621 124.208 120.570 0.028 0.000 2.389 101 I HA 0.210 4.376 4.170 -0.006 0.000 0.288 101 I C -0.559 175.648 176.117 0.150 0.000 0.999 101 I CA -0.742 60.619 61.300 0.102 0.000 1.129 101 I CB 2.178 40.259 38.000 0.135 0.000 1.288 101 I HN 0.558 nan 8.210 nan 0.000 0.444 102 T N 4.748 119.373 114.554 0.117 0.000 2.779 102 T HA 0.391 4.737 4.350 -0.006 0.000 0.280 102 T C -0.213 174.559 174.700 0.119 0.000 0.987 102 T CA -0.358 61.800 62.100 0.096 0.000 0.966 102 T CB 1.077 69.973 68.868 0.047 0.000 0.933 102 T HN 0.516 nan 8.240 nan 0.000 0.442 103 C N 1.883 121.257 119.300 0.123 0.000 2.325 103 C HA 0.311 4.768 4.460 -0.006 0.000 0.370 103 C C 2.160 177.189 174.990 0.065 0.000 1.217 103 C CA -0.711 58.380 59.018 0.121 0.000 2.254 103 C CB 0.546 28.364 27.740 0.130 0.000 2.282 103 C HN 0.963 nan 8.230 nan 0.000 0.564 104 E N 0.714 120.949 120.200 0.059 0.000 2.268 104 E HA -0.162 4.184 4.350 -0.006 0.000 0.195 104 E C 0.825 177.436 176.600 0.018 0.000 0.995 104 E CA 1.109 57.534 56.400 0.041 0.000 0.836 104 E CB -0.068 29.662 29.700 0.050 0.000 0.763 104 E HN 0.723 nan 8.360 nan 0.000 0.491 105 D N -0.597 119.804 120.400 0.002 0.000 2.319 105 D HA -0.037 4.599 4.640 -0.006 0.000 0.230 105 D C -0.147 176.138 176.300 -0.025 0.000 1.094 105 D CA -0.017 53.972 54.000 -0.018 0.000 0.856 105 D CB -0.365 40.410 40.800 -0.041 0.000 0.915 105 D HN 0.032 nan 8.370 nan 0.000 0.517 106 N N -1.305 117.387 118.700 -0.013 0.000 2.909 106 N HA -0.185 4.551 4.740 -0.006 0.000 0.242 106 N C -0.833 174.647 175.510 -0.050 0.000 0.975 106 N CA 0.937 53.974 53.050 -0.022 0.000 0.921 106 N CB -1.384 37.088 38.487 -0.025 0.000 1.112 106 N HN 0.073 nan 8.380 nan 0.000 0.581 107 S N 0.697 116.359 115.700 -0.063 0.000 2.560 107 S HA 0.128 4.594 4.470 -0.006 0.000 0.284 107 S C 0.255 174.775 174.600 -0.134 0.000 1.327 107 S CA 0.204 58.319 58.200 -0.141 0.000 1.055 107 S CB 0.850 63.958 63.200 -0.152 0.000 0.868 107 S HN 0.113 nan 8.310 nan 0.000 0.506 108 E N 0.926 120.956 120.200 -0.284 0.000 2.248 108 E HA 0.457 4.803 4.350 -0.006 0.000 0.267 108 E C -1.529 174.772 176.600 -0.499 0.000 0.877 108 E CA -0.511 55.754 56.400 -0.225 0.000 0.759 108 E CB 1.607 31.214 29.700 -0.155 0.000 1.182 108 E HN 0.563 nan 8.360 nan 0.000 0.418 109 Y N 0.167 120.333 120.300 -0.223 0.000 2.536 109 Y HA 0.518 5.064 4.550 -0.006 0.000 0.347 109 Y C 0.022 175.610 175.900 -0.519 0.000 1.000 109 Y CA -0.821 57.029 58.100 -0.417 0.000 1.051 109 Y CB 2.537 40.656 38.460 -0.569 0.000 1.259 109 Y HN 0.337 nan 8.280 nan 0.000 0.468 110 S N 1.972 117.376 115.700 -0.493 0.000 2.572 110 S HA 0.798 5.264 4.470 -0.006 0.000 0.274 110 S C -1.999 172.378 174.600 -0.372 0.000 1.150 110 S CA -0.503 57.459 58.200 -0.396 0.000 0.944 110 S CB 0.305 63.411 63.200 -0.158 0.000 1.071 110 S HN 0.406 nan 8.310 nan 0.000 0.479 111 F N 2.826 122.802 119.950 0.043 0.000 2.588 111 F HA 0.561 5.084 4.527 -0.006 0.000 0.310 111 F C -2.463 173.364 175.800 0.045 0.000 1.082 111 F CA -2.381 55.638 58.000 0.031 0.000 0.929 111 F CB 1.020 40.021 39.000 0.003 0.000 1.254 111 F HN 0.280 nan 8.300 nan 0.000 0.455 112 P HA 0.087 nan 4.420 nan 0.000 0.264 112 P C 0.413 177.790 177.300 0.128 0.000 1.183 112 P CA 0.044 63.209 63.100 0.108 0.000 0.763 112 P CB 0.760 32.516 31.700 0.093 0.000 0.807 113 K N 2.593 122.963 120.400 -0.050 0.000 2.103 113 K HA -0.174 4.142 4.320 -0.006 0.000 0.207 113 K C 1.718 178.406 176.600 0.147 0.000 1.048 113 K CA 1.449 57.670 56.287 -0.109 0.000 0.930 113 K CB -0.108 32.108 32.500 -0.473 0.000 0.716 113 K HN 0.388 nan 8.250 nan 0.000 0.444 114 R N 0.755 121.317 120.500 0.103 0.000 2.280 114 R HA -0.066 4.270 4.340 -0.006 0.000 0.207 114 R C 0.656 177.105 176.300 0.249 0.000 1.043 114 R CA 0.880 57.072 56.100 0.152 0.000 1.006 114 R CB -0.012 30.349 30.300 0.101 0.000 0.885 114 R HN 0.230 nan 8.270 nan 0.000 0.467 115 D N -0.558 119.988 120.400 0.242 0.000 2.355 115 D HA 0.015 4.651 4.640 -0.006 0.000 0.218 115 D C -0.012 176.516 176.300 0.379 0.000 1.004 115 D CA 0.502 54.658 54.000 0.260 0.000 0.880 115 D CB 0.264 41.148 40.800 0.141 0.000 0.911 115 D HN 0.097 nan 8.370 nan 0.000 0.528 116 C N -0.011 119.514 119.300 0.374 0.000 2.435 116 C HA 0.650 5.106 4.460 -0.006 0.000 0.333 116 C C 0.038 175.071 174.990 0.072 0.000 1.202 116 C CA -1.123 58.089 59.018 0.323 0.000 1.830 116 C CB 1.897 29.913 27.740 0.460 0.000 2.326 116 C HN -0.003 nan 8.230 nan 0.000 0.507 117 V N 3.641 123.499 119.914 -0.093 0.000 2.378 117 V HA 0.340 4.456 4.120 -0.006 0.000 0.288 117 V C -0.410 175.537 176.094 -0.245 0.000 1.016 117 V CA -0.025 62.120 62.300 -0.258 0.000 0.840 117 V CB 1.351 32.935 31.823 -0.398 0.000 0.994 117 V HN 0.950 nan 8.190 nan 0.000 0.431 118 Q N 6.539 126.203 119.800 -0.227 0.000 2.337 118 Q HA 0.431 4.767 4.340 -0.006 0.000 0.255 118 Q C -0.893 174.884 176.000 -0.371 0.000 0.997 118 Q CA -0.270 55.353 55.803 -0.300 0.000 0.925 118 Q CB 1.280 29.864 28.738 -0.256 0.000 1.212 118 Q HN 0.568 nan 8.270 nan 0.000 0.436 119 I N 5.373 125.656 120.570 -0.478 0.000 2.433 119 I HA 0.263 4.429 4.170 -0.006 0.000 0.292 119 I C -2.094 173.657 176.117 -0.611 0.000 1.001 119 I CA -2.965 57.943 61.300 -0.653 0.000 1.119 119 I CB 1.464 38.992 38.000 -0.786 0.000 1.289 119 I HN 0.356 nan 8.210 nan 0.000 0.438 120 P HA 0.251 nan 4.420 nan 0.000 0.230 120 P C -0.534 176.606 177.300 -0.267 0.000 1.791 120 P CA 0.194 62.934 63.100 -0.601 0.000 1.020 120 P CB -0.351 31.208 31.700 -0.235 0.000 1.977 121 I N -2.978 117.407 120.570 -0.309 0.000 3.042 121 I HA 0.476 4.642 4.170 -0.006 0.000 0.310 121 I C 0.893 176.960 176.117 -0.084 0.000 1.117 121 I CA -1.490 59.750 61.300 -0.099 0.000 1.003 121 I CB 2.918 40.839 38.000 -0.131 0.000 1.228 121 I HN -0.258 nan 8.210 nan 0.000 0.443 122 K N 0.640 121.002 120.400 -0.063 0.000 2.211 122 K HA 0.196 4.512 4.320 -0.006 0.000 0.201 122 K C -0.419 175.857 176.600 -0.540 0.000 1.052 122 K CA 0.691 56.814 56.287 -0.273 0.000 0.973 122 K CB 0.166 32.459 32.500 -0.345 0.000 0.766 122 K HN 0.805 nan 8.250 nan 0.000 0.466 123 H N -1.358 117.732 119.070 0.035 0.000 2.806 123 H HA 0.139 4.691 4.556 -0.007 0.000 0.367 123 H C -0.709 174.635 175.328 0.025 0.000 1.136 123 H CA -0.746 55.338 56.048 0.060 0.000 1.178 123 H CB 2.013 31.857 29.762 0.137 0.000 1.718 123 H HN -0.021 nan 8.280 nan 0.000 0.540 124 S N 0.816 116.601 115.700 0.141 0.000 3.122 124 S HA 0.111 4.577 4.470 -0.006 0.000 0.249 124 S C 0.271 175.022 174.600 0.252 0.000 1.334 124 S CA -0.573 57.699 58.200 0.120 0.000 1.251 124 S CB -1.032 62.215 63.200 0.079 0.000 1.034 124 S HN 0.603 nan 8.310 nan 0.000 0.478 125 S N 0.474 116.308 115.700 0.223 0.000 2.617 125 S HA 0.280 4.746 4.470 -0.006 0.000 0.269 125 S C 1.238 175.922 174.600 0.140 0.000 1.292 125 S CA -0.433 57.891 58.200 0.205 0.000 1.010 125 S CB 0.572 63.863 63.200 0.151 0.000 0.944 125 S HN 0.336 nan 8.310 nan 0.000 0.536 126 T N 1.763 116.399 114.554 0.138 0.000 2.720 126 T HA -0.122 4.224 4.350 -0.006 0.000 0.268 126 T C 1.488 176.241 174.700 0.088 0.000 1.037 126 T CA 2.095 64.268 62.100 0.122 0.000 1.144 126 T CB -0.560 68.363 68.868 0.092 0.000 0.864 126 T HN 0.764 nan 8.240 nan 0.000 0.444 127 E N 1.179 121.420 120.200 0.068 0.000 2.031 127 E HA -0.112 4.234 4.350 -0.006 0.000 0.193 127 E C 2.354 178.986 176.600 0.054 0.000 0.994 127 E CA 1.193 57.622 56.400 0.049 0.000 0.800 127 E CB -0.150 29.567 29.700 0.028 0.000 0.752 127 E HN 0.579 nan 8.360 nan 0.000 0.447 128 E N 0.026 120.267 120.200 0.069 0.000 2.152 128 E HA -0.095 4.251 4.350 -0.006 0.000 0.192 128 E C 2.122 178.759 176.600 0.062 0.000 0.983 128 E CA 0.544 56.987 56.400 0.071 0.000 0.818 128 E CB -0.056 29.702 29.700 0.097 0.000 0.758 128 E HN 0.266 nan 8.360 nan 0.000 0.467 129 I N 0.956 121.553 120.570 0.046 0.000 2.226 129 I HA -0.199 3.967 4.170 -0.006 0.000 0.245 129 I C 2.550 178.722 176.117 0.091 0.000 1.100 129 I CA 1.228 62.550 61.300 0.036 0.000 1.374 129 I CB -0.510 37.477 38.000 -0.023 0.000 1.057 129 I HN 0.156 nan 8.210 nan 0.000 0.413 130 G N 1.007 109.856 108.800 0.082 0.000 2.440 130 G HA2 -0.203 3.753 3.960 -0.006 0.000 0.218 130 G HA3 -0.203 3.753 3.960 -0.006 0.000 0.218 130 G C 1.714 176.634 174.900 0.033 0.000 1.154 130 G CA 0.511 45.651 45.100 0.066 0.000 0.767 130 G HN 0.258 nan 8.290 nan 0.000 0.552 131 L N -0.899 120.345 121.223 0.035 0.000 2.042 131 L HA -0.142 4.194 4.340 -0.006 0.000 0.210 131 L C 2.604 179.483 176.870 0.016 0.000 1.076 131 L CA 1.599 56.447 54.840 0.014 0.000 0.749 131 L CB -0.521 41.552 42.059 0.024 0.000 0.893 131 L HN 0.346 nan 8.230 nan 0.000 0.432 132 Y N 0.698 120.960 120.300 -0.062 0.000 2.145 132 Y HA -0.252 4.294 4.550 -0.006 0.000 0.286 132 Y C 2.382 178.222 175.900 -0.100 0.000 1.145 132 Y CA 1.535 59.583 58.100 -0.087 0.000 1.148 132 Y CB -0.207 38.180 38.460 -0.120 0.000 0.981 132 Y HN 0.011 nan 8.280 nan 0.000 0.507 133 I N -0.562 119.900 120.570 -0.179 0.000 2.226 133 I HA -0.269 3.897 4.170 -0.006 0.000 0.245 133 I C 2.324 178.304 176.117 -0.229 0.000 1.100 133 I CA 1.174 62.319 61.300 -0.259 0.000 1.374 133 I CB -0.481 37.467 38.000 -0.087 0.000 1.057 133 I HN 0.325 nan 8.210 nan 0.000 0.413 134 L N 1.380 122.516 121.223 -0.144 0.000 2.012 134 L HA -0.246 4.090 4.340 -0.006 0.000 0.210 134 L C 2.158 178.934 176.870 -0.157 0.000 1.073 134 L CA 2.006 56.771 54.840 -0.125 0.000 0.748 134 L CB -0.952 41.051 42.059 -0.093 0.000 0.891 134 L HN 0.216 nan 8.230 nan 0.000 0.431 135 N N -0.563 118.027 118.700 -0.184 0.000 2.120 135 N HA -0.182 4.554 4.740 -0.006 0.000 0.188 135 N C 1.809 177.182 175.510 -0.228 0.000 1.024 135 N CA 1.311 54.254 53.050 -0.179 0.000 0.852 135 N CB -0.364 38.032 38.487 -0.152 0.000 1.003 135 N HN 0.468 nan 8.380 nan 0.000 0.424 136 Q N 0.622 120.200 119.800 -0.369 0.000 2.124 136 Q HA 0.012 4.348 4.340 -0.006 0.000 0.202 136 Q C 2.369 178.236 176.000 -0.221 0.000 0.977 136 Q CA 0.643 56.232 55.803 -0.356 0.000 0.850 136 Q CB -0.408 28.001 28.738 -0.548 0.000 0.901 136 Q HN 0.439 nan 8.270 nan 0.000 0.429 137 L N -0.124 120.980 121.223 -0.198 0.000 2.056 137 L HA -0.139 4.197 4.340 -0.006 0.000 0.207 137 L C 2.341 179.155 176.870 -0.093 0.000 1.078 137 L CA 0.713 55.472 54.840 -0.134 0.000 0.749 137 L CB -0.317 41.670 42.059 -0.118 0.000 0.901 137 L HN 0.166 nan 8.230 nan 0.000 0.433 138 I N -0.426 120.089 120.570 -0.093 0.000 2.226 138 I HA -0.274 3.892 4.170 -0.006 0.000 0.245 138 I C 2.429 178.517 176.117 -0.048 0.000 1.100 138 I CA 1.256 62.520 61.300 -0.060 0.000 1.374 138 I CB -0.230 37.731 38.000 -0.064 0.000 1.057 138 I HN 0.277 nan 8.210 nan 0.000 0.413 139 E N 0.447 120.604 120.200 -0.071 0.000 2.077 139 E HA -0.212 4.134 4.350 -0.006 0.000 0.193 139 E C 2.089 178.660 176.600 -0.049 0.000 0.989 139 E CA 1.004 57.369 56.400 -0.059 0.000 0.800 139 E CB -0.030 29.623 29.700 -0.078 0.000 0.746 139 E HN 0.457 nan 8.360 nan 0.000 0.452 140 E N 0.498 120.659 120.200 -0.065 0.000 2.072 140 E HA -0.109 4.237 4.350 -0.006 0.000 0.190 140 E C 2.206 178.786 176.600 -0.034 0.000 0.982 140 E CA 0.658 57.023 56.400 -0.058 0.000 0.803 140 E CB -0.041 29.611 29.700 -0.079 0.000 0.755 140 E HN 0.345 nan 8.360 nan 0.000 0.453 141 I N 0.580 121.145 120.570 -0.009 0.000 2.439 141 I HA -0.148 4.018 4.170 -0.006 0.000 0.251 141 I C -0.056 176.129 176.117 0.114 0.000 1.139 141 I CA 0.524 61.858 61.300 0.057 0.000 1.438 141 I CB -0.095 37.955 38.000 0.083 0.000 1.085 141 I HN 0.043 nan 8.210 nan 0.000 0.427 142 D N -1.154 119.289 120.400 0.071 0.000 8.644 142 D HA -0.140 4.496 4.640 -0.006 0.000 0.260 142 D C 0.189 176.548 176.300 0.099 0.000 2.405 142 D CA -0.006 54.040 54.000 0.076 0.000 2.292 142 D CB -0.199 40.652 40.800 0.085 0.000 0.893 142 D HN 0.008 nan 8.370 nan 0.000 0.594 143 L N 6.051 127.302 121.223 0.047 0.000 2.056 143 L HA 0.238 4.574 4.340 -0.006 0.000 0.207 143 L C -1.014 175.878 176.870 0.037 0.000 1.078 143 L CA 1.847 56.703 54.840 0.028 0.000 0.749 143 L CB -0.935 41.128 42.059 0.006 0.000 0.901 143 L HN 0.518 nan 8.230 nan 0.000 0.433 144 P HA -0.197 nan 4.420 nan 0.000 0.216 144 P C 1.658 179.013 177.300 0.091 0.000 1.150 144 P CA 1.362 64.497 63.100 0.057 0.000 0.837 144 P CB -0.258 31.479 31.700 0.060 0.000 0.786 145 F N 0.290 120.233 119.950 -0.012 0.000 2.134 145 F HA -0.141 4.384 4.527 -0.004 0.000 0.299 145 F C 1.964 177.759 175.800 -0.009 0.000 1.097 145 F CA 1.339 59.333 58.000 -0.010 0.000 1.264 145 F CB -1.095 37.898 39.000 -0.012 0.000 1.001 145 F HN -0.260 nan 8.300 nan 0.000 0.479 146 L N 0.261 121.406 121.223 -0.130 0.000 2.042 146 L HA -0.267 4.069 4.340 -0.006 0.000 0.210 146 L C 2.486 179.236 176.870 -0.199 0.000 1.076 146 L CA 1.732 56.441 54.840 -0.219 0.000 0.749 146 L CB -0.691 41.323 42.059 -0.075 0.000 0.893 146 L HN 0.067 nan 8.230 nan 0.000 0.432 147 K N -0.573 119.760 120.400 -0.112 0.000 2.148 147 K HA -0.140 4.176 4.320 -0.006 0.000 0.204 147 K C 2.137 178.675 176.600 -0.103 0.000 1.050 147 K CA 1.773 58.011 56.287 -0.083 0.000 0.942 147 K CB -0.361 32.117 32.500 -0.037 0.000 0.724 147 K HN 0.499 nan 8.250 nan 0.000 0.446 148 T N -0.385 114.093 114.554 -0.126 0.000 2.803 148 T HA -0.101 4.246 4.350 -0.006 0.000 0.269 148 T C 1.745 176.342 174.700 -0.171 0.000 1.052 148 T CA 0.770 62.800 62.100 -0.115 0.000 1.136 148 T CB -0.028 68.807 68.868 -0.054 0.000 0.864 148 T HN 0.006 nan 8.240 nan 0.000 0.467 149 R N 1.372 121.697 120.500 -0.291 0.000 2.310 149 R HA 0.191 4.527 4.340 -0.006 0.000 0.202 149 R C 1.808 178.017 176.300 -0.152 0.000 0.933 149 R CA 0.834 56.780 56.100 -0.258 0.000 1.054 149 R CB -0.543 29.517 30.300 -0.400 0.000 0.985 149 R HN 0.847 nan 8.270 nan 0.000 0.489 150 S N -2.255 113.372 115.700 -0.121 0.000 2.931 150 S HA -0.137 4.330 4.470 -0.006 0.000 0.271 150 S C 0.261 174.824 174.600 -0.060 0.000 1.309 150 S CA 0.624 58.780 58.200 -0.074 0.000 1.181 150 S CB -2.321 60.846 63.200 -0.056 0.000 1.435 150 S HN -0.005 nan 8.310 nan 0.000 0.670 151 V N 3.493 123.359 119.914 -0.080 0.000 2.529 151 V HA 0.354 4.470 4.120 -0.006 0.000 0.292 151 V C 1.404 177.491 176.094 -0.011 0.000 1.028 151 V CA 0.694 62.968 62.300 -0.044 0.000 1.074 151 V CB 0.589 32.373 31.823 -0.065 0.000 0.958 151 V HN 0.827 nan 8.190 nan 0.000 0.481 152 N N 3.293 122.012 118.700 0.032 0.000 2.170 152 N HA 0.095 4.831 4.740 -0.006 0.000 0.222 152 N C -0.698 174.901 175.510 0.148 0.000 1.218 152 N CA -0.241 52.845 53.050 0.060 0.000 0.889 152 N CB 0.421 38.933 38.487 0.042 0.000 1.083 152 N HN 0.590 nan 8.380 nan 0.000 0.520 153 Y N 0.609 120.898 120.300 -0.019 0.000 2.436 153 Y HA 0.564 5.113 4.550 -0.003 0.000 0.327 153 Y C -1.906 173.995 175.900 0.002 0.000 1.138 153 Y CA -0.915 57.179 58.100 -0.009 0.000 1.042 153 Y CB 1.360 39.798 38.460 -0.035 0.000 1.302 153 Y HN -0.131 nan 8.280 nan 0.000 0.439 154 M N 5.343 124.684 119.600 -0.430 0.000 2.393 154 M HA 0.406 4.882 4.480 -0.006 0.000 0.299 154 M C -1.381 174.647 176.300 -0.453 0.000 1.103 154 M CA -0.516 54.606 55.300 -0.298 0.000 0.910 154 M CB 2.112 34.620 32.600 -0.154 0.000 1.659 154 M HN 0.835 nan 8.290 nan 0.000 0.445 155 E N 2.471 122.524 120.200 -0.245 0.000 2.291 155 E HA 0.587 4.933 4.350 -0.006 0.000 0.276 155 E C -2.041 174.551 176.600 -0.014 0.000 0.896 155 E CA -0.466 55.854 56.400 -0.134 0.000 0.774 155 E CB 2.639 32.314 29.700 -0.042 0.000 1.227 155 E HN 0.476 nan 8.360 nan 0.000 0.413 156 V N 3.171 123.085 119.914 0.000 0.000 2.513 156 V HA 0.449 4.565 4.120 -0.006 0.000 0.299 156 V C -0.296 175.833 176.094 0.058 0.000 1.035 156 V CA -0.429 61.890 62.300 0.031 0.000 0.889 156 V CB 2.075 33.903 31.823 0.009 0.000 0.988 156 V HN 0.747 nan 8.190 nan 0.000 0.440 157 T N 4.248 118.850 114.554 0.080 0.000 2.779 157 T HA 0.610 4.956 4.350 -0.006 0.000 0.280 157 T C -0.517 174.243 174.700 0.100 0.000 0.987 157 T CA -0.337 61.813 62.100 0.083 0.000 0.966 157 T CB 1.501 70.416 68.868 0.079 0.000 0.933 157 T HN 0.340 nan 8.240 nan 0.000 0.442 158 V N 3.538 123.512 119.914 0.100 0.000 2.555 158 V HA 0.705 4.821 4.120 -0.006 0.000 0.302 158 V C 0.016 176.161 176.094 0.085 0.000 1.038 158 V CA -0.861 61.516 62.300 0.129 0.000 0.887 158 V CB 1.990 33.919 31.823 0.178 0.000 0.991 158 V HN 1.035 nan 8.190 nan 0.000 0.434 159 S N 2.055 117.787 115.700 0.053 0.000 2.482 159 S HA 0.499 4.965 4.470 -0.006 0.000 0.303 159 S C 0.331 174.852 174.600 -0.131 0.000 1.091 159 S CA -0.728 57.456 58.200 -0.027 0.000 1.057 159 S CB 2.029 65.201 63.200 -0.047 0.000 1.031 159 S HN 0.702 nan 8.310 nan 0.000 0.485 160 E N 1.468 121.491 120.200 -0.294 0.000 2.072 160 E HA -0.003 4.343 4.350 -0.006 0.000 0.190 160 E C 0.595 176.829 176.600 -0.610 0.000 0.982 160 E CA 1.111 57.019 56.400 -0.821 0.000 0.803 160 E CB 0.168 29.274 29.700 -0.991 0.000 0.755 160 E HN 0.845 nan 8.360 nan 0.000 0.453 161 S N -1.480 114.029 115.700 -0.317 0.000 2.579 161 S HA 0.281 4.748 4.470 -0.006 0.000 0.272 161 S C -2.589 171.948 174.600 -0.105 0.000 1.141 161 S CA -1.374 56.727 58.200 -0.165 0.000 0.843 161 S CB 1.885 65.026 63.200 -0.099 0.000 1.122 161 S HN -0.281 nan 8.310 nan 0.000 0.468 162 P HA -0.043 nan 4.420 nan 0.000 0.222 162 P C 1.413 178.691 177.300 -0.036 0.000 1.147 162 P CA 1.396 64.468 63.100 -0.047 0.000 0.790 162 P CB -0.136 31.542 31.700 -0.036 0.000 0.780 163 S N -1.330 114.349 115.700 -0.035 0.000 2.561 163 S HA -0.072 4.395 4.470 -0.006 0.000 0.225 163 S C 0.704 175.290 174.600 -0.024 0.000 0.977 163 S CA -0.095 58.091 58.200 -0.024 0.000 0.926 163 S CB -0.904 62.286 63.200 -0.017 0.000 0.769 163 S HN 0.337 nan 8.310 nan 0.000 0.533 164 Q N 0.306 120.083 119.800 -0.037 0.000 2.295 164 Q HA 0.599 4.935 4.340 -0.006 0.000 0.259 164 Q C -1.711 174.271 176.000 -0.030 0.000 0.966 164 Q CA -0.833 54.952 55.803 -0.030 0.000 0.763 164 Q CB 1.514 30.234 28.738 -0.031 0.000 1.283 164 Q HN 0.118 nan 8.270 nan 0.000 0.445 165 K N 1.273 121.669 120.400 -0.007 0.000 2.375 165 K HA 0.881 5.197 4.320 -0.006 0.000 0.249 165 K C -1.312 175.302 176.600 0.023 0.000 0.942 165 K CA -0.929 55.363 56.287 0.009 0.000 0.806 165 K CB 2.445 34.955 32.500 0.016 0.000 1.227 165 K HN 0.686 nan 8.250 nan 0.000 0.430 166 A N 1.268 124.111 122.820 0.038 0.000 2.355 166 A HA 0.653 4.969 4.320 -0.006 0.000 0.317 166 A C -0.916 176.700 177.584 0.052 0.000 1.094 166 A CA -0.596 51.466 52.037 0.042 0.000 0.764 166 A CB 1.446 20.471 19.000 0.043 0.000 1.230 166 A HN 0.539 nan 8.150 nan 0.000 0.448 167 T N 1.864 116.451 114.554 0.054 0.000 2.812 167 T HA 0.619 4.965 4.350 -0.006 0.000 0.282 167 T C -0.322 174.415 174.700 0.062 0.000 0.990 167 T CA -0.360 61.781 62.100 0.068 0.000 0.960 167 T CB 1.131 70.052 68.868 0.089 0.000 0.948 167 T HN 1.428 nan 8.240 nan 0.000 0.438 168 V N 1.122 121.060 119.914 0.040 0.000 2.962 168 V HA 0.845 4.961 4.120 -0.006 0.000 0.313 168 V C -0.841 175.241 176.094 -0.020 0.000 1.099 168 V CA -0.998 61.287 62.300 -0.025 0.000 0.971 168 V CB 2.126 33.917 31.823 -0.053 0.000 1.028 168 V HN 1.095 nan 8.190 nan 0.000 0.430 169 H N 1.852 120.871 119.070 -0.086 0.000 2.985 169 H HA 0.741 5.293 4.556 -0.006 0.000 0.360 169 H C -1.544 173.673 175.328 -0.185 0.000 1.221 169 H CA -1.090 54.823 56.048 -0.225 0.000 1.121 169 H CB 2.659 32.227 29.762 -0.324 0.000 1.854 169 H HN 0.873 nan 8.280 nan 0.000 0.551 170 R N 1.600 122.046 120.500 -0.090 0.000 2.621 170 R HA 0.253 4.589 4.340 -0.006 0.000 0.284 170 R C -1.313 174.982 176.300 -0.007 0.000 0.998 170 R CA -0.781 55.301 56.100 -0.030 0.000 0.895 170 R CB 1.690 31.948 30.300 -0.071 0.000 1.195 170 R HN 0.706 nan 8.270 nan 0.000 0.450 171 N N 5.238 124.008 118.700 0.116 0.000 2.472 171 N HA 0.298 5.034 4.740 -0.006 0.000 0.277 171 N C -0.040 175.506 175.510 0.060 0.000 1.081 171 N CA -0.067 53.063 53.050 0.133 0.000 0.973 171 N CB 1.461 40.046 38.487 0.163 0.000 1.105 171 N HN 0.499 nan 8.380 nan 0.000 0.470 172 I N 0.000 120.598 120.570 0.046 0.000 2.984 172 I HA 0.000 4.166 4.170 -0.006 0.000 0.288 172 I CA 0.000 61.311 61.300 0.019 0.000 1.566 172 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 172 I HN 0.000 nan 8.210 nan 0.000 0.494