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 3huj_1_C DATA FIRST_RESID 5 DATA SEQUENCE QRLFPLRCLQ ISSFANSSWT RTDGLAWLGE LQTHSWSNDS DTVRSLKPWS DATA SEQUENCE QGTFSDQQWE TLQHIFRVYR SSFTRDVKEF AKMLRLSYPL ELQVSAGcEV DATA SEQUENCE HPGNASNNFF HVAFQGKDIL SFQGTSWEPT QEAPLWVNLA IQVLNQDKWT DATA SEQUENCE RETVQWLLNG TcPQFVSGLL ESGKSELKKQ VKPKAWLSRG PSPGPGRLLL DATA SEQUENCE VcHVSGFYPK PVWVKWMRGE QEQQGTQPGD ILPNADETWY LRATLDVVAG DATA SEQUENCE EAAGLScRVK HSSLEGQDIV LYWH 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.904 176.000 -0.160 0.000 1.003 5 Q CA 0.000 55.730 55.803 -0.122 0.000 1.022 5 Q CB 0.000 28.662 28.738 -0.126 0.000 1.108 6 R N -0.574 119.678 120.500 -0.413 0.000 2.366 6 R HA 0.376 4.717 4.340 0.001 0.000 0.223 6 R C 0.023 175.966 176.300 -0.595 0.000 0.861 6 R CA 0.519 56.398 56.100 -0.369 0.000 1.226 6 R CB -0.599 29.632 30.300 -0.115 0.000 1.693 6 R HN 0.704 nan 8.270 nan 0.000 0.451 7 L N -0.569 120.233 121.223 -0.702 0.000 2.295 7 L HA 0.683 5.023 4.340 0.001 0.000 0.285 7 L C -0.949 175.485 176.870 -0.725 0.000 1.035 7 L CA -0.442 54.094 54.840 -0.506 0.000 0.806 7 L CB 0.778 42.714 42.059 -0.206 0.000 1.214 7 L HN 0.002 nan 8.230 nan 0.000 0.426 8 F N 3.516 123.485 119.950 0.031 0.000 2.622 8 F HA 0.431 4.962 4.527 0.007 0.000 0.338 8 F C -2.149 173.709 175.800 0.095 0.000 1.334 8 F CA -1.612 56.429 58.000 0.069 0.000 1.179 8 F CB 0.883 39.923 39.000 0.067 0.000 1.471 8 F HN 0.414 nan 8.300 nan 0.000 0.576 9 P HA -0.020 nan 4.420 nan 0.000 0.268 9 P C -0.435 177.050 177.300 0.308 0.000 1.204 9 P CA -0.072 63.173 63.100 0.241 0.000 0.768 9 P CB 1.780 33.605 31.700 0.209 0.000 0.842 10 L N 4.912 126.312 121.223 0.294 0.000 2.278 10 L HA 0.267 4.607 4.340 0.001 0.000 0.287 10 L C 0.310 177.368 176.870 0.313 0.000 1.072 10 L CA 0.053 55.068 54.840 0.292 0.000 0.819 10 L CB 0.056 42.253 42.059 0.231 0.000 1.176 10 L HN 0.240 nan 8.230 nan 0.000 0.435 11 R N 4.866 125.592 120.500 0.377 0.000 2.275 11 R HA 0.392 4.733 4.340 0.001 0.000 0.326 11 R C -1.123 175.371 176.300 0.324 0.000 0.973 11 R CA -0.631 55.709 56.100 0.400 0.000 0.854 11 R CB 0.719 31.251 30.300 0.386 0.000 1.156 11 R HN 0.610 nan 8.270 nan 0.000 0.487 12 C N 4.941 124.338 119.300 0.162 0.000 2.281 12 C HA 0.376 4.837 4.460 0.001 0.000 0.336 12 C C -0.145 174.908 174.990 0.105 0.000 1.217 12 C CA -0.838 58.237 59.018 0.095 0.000 1.730 12 C CB -0.652 27.066 27.740 -0.037 0.000 2.338 12 C HN 0.521 nan 8.230 nan 0.000 0.521 13 L N 3.728 125.060 121.223 0.181 0.000 2.329 13 L HA 0.590 4.930 4.340 0.001 0.000 0.279 13 L C -0.041 176.908 176.870 0.132 0.000 1.014 13 L CA 0.320 55.270 54.840 0.183 0.000 0.814 13 L CB 1.285 43.515 42.059 0.286 0.000 1.257 13 L HN 0.718 nan 8.230 nan 0.000 0.424 14 Q N 3.402 123.259 119.800 0.095 0.000 2.347 14 Q HA 0.660 5.000 4.340 0.001 0.000 0.271 14 Q C -1.762 174.267 176.000 0.048 0.000 1.064 14 Q CA -0.572 55.259 55.803 0.047 0.000 0.800 14 Q CB 2.094 30.845 28.738 0.021 0.000 1.304 14 Q HN 0.612 nan 8.270 nan 0.000 0.438 15 I N 2.529 123.105 120.570 0.011 0.000 2.448 15 I HA 0.300 4.470 4.170 0.001 0.000 0.281 15 I C -0.857 175.261 176.117 0.001 0.000 1.027 15 I CA -0.349 60.975 61.300 0.041 0.000 1.111 15 I CB 2.065 40.094 38.000 0.049 0.000 1.236 15 I HN 0.414 nan 8.210 nan 0.000 0.452 16 S N 3.648 119.398 115.700 0.083 0.000 2.456 16 S HA 0.507 4.977 4.470 0.001 0.000 0.316 16 S C -0.364 174.319 174.600 0.137 0.000 1.089 16 S CA -0.572 57.669 58.200 0.068 0.000 1.101 16 S CB 1.708 65.080 63.200 0.287 0.000 0.995 16 S HN 0.568 nan 8.310 nan 0.000 0.468 17 S N 2.571 118.235 115.700 -0.060 0.000 2.478 17 S HA 0.705 5.175 4.470 0.001 0.000 0.312 17 S C -1.456 173.135 174.600 -0.016 0.000 1.094 17 S CA -0.598 57.660 58.200 0.096 0.000 1.081 17 S CB 0.075 63.364 63.200 0.148 0.000 1.007 17 S HN 0.480 nan 8.310 nan 0.000 0.475 18 F N 3.710 123.836 119.950 0.294 0.000 2.359 18 F HA 0.485 5.013 4.527 0.001 0.000 0.369 18 F C 1.052 177.074 175.800 0.371 0.000 1.084 18 F CA -0.788 57.432 58.000 0.366 0.000 1.096 18 F CB 0.939 40.206 39.000 0.444 0.000 1.335 18 F HN 0.750 nan 8.300 nan 0.000 0.457 19 A N 3.134 126.213 122.820 0.432 0.000 1.902 19 A HA -0.029 4.292 4.320 0.001 0.000 0.217 19 A C 0.637 178.291 177.584 0.116 0.000 1.181 19 A CA 1.887 54.036 52.037 0.186 0.000 0.623 19 A CB -0.534 18.399 19.000 -0.112 0.000 0.818 19 A HN 0.815 nan 8.150 nan 0.000 0.443 20 N N -4.082 114.596 118.700 -0.036 0.000 3.106 20 N HA 0.259 5.000 4.740 0.001 0.000 0.253 20 N C 0.182 175.238 175.510 -0.757 0.000 1.506 20 N CA 0.058 52.746 53.050 -0.604 0.000 0.876 20 N CB 0.453 38.778 38.487 -0.271 0.000 1.452 20 N HN -0.008 nan 8.380 nan 0.000 0.542 21 S N -1.436 113.725 115.700 -0.898 0.000 2.515 21 S HA -0.070 4.401 4.470 0.001 0.000 0.231 21 S C 0.794 175.355 174.600 -0.065 0.000 0.987 21 S CA 0.999 58.991 58.200 -0.348 0.000 0.936 21 S CB -0.829 62.284 63.200 -0.145 0.000 0.766 21 S HN 0.721 nan 8.310 nan 0.000 0.528 22 S N -1.854 113.817 115.700 -0.048 0.000 2.603 22 S HA 0.353 4.824 4.470 0.001 0.000 0.232 22 S C -0.554 174.108 174.600 0.103 0.000 1.016 22 S CA -0.881 57.335 58.200 0.027 0.000 0.976 22 S CB -0.459 62.754 63.200 0.021 0.000 0.921 22 S HN 0.667 nan 8.310 nan 0.000 0.516 23 W N 1.671 122.923 121.300 -0.080 0.000 2.756 23 W HA 0.617 5.277 4.660 0.001 0.000 0.333 23 W C -1.019 175.454 176.519 -0.077 0.000 1.025 23 W CA -0.196 57.107 57.345 -0.070 0.000 1.246 23 W CB 1.772 31.192 29.460 -0.066 0.000 1.358 23 W HN 0.075 nan 8.180 nan 0.000 0.444 24 T N 4.935 119.280 114.554 -0.350 0.000 2.889 24 T HA 0.744 5.094 4.350 0.001 0.000 0.315 24 T C -1.474 172.813 174.700 -0.688 0.000 1.291 24 T CA -0.826 61.027 62.100 -0.412 0.000 1.028 24 T CB 1.343 69.965 68.868 -0.410 0.000 1.235 24 T HN 0.650 nan 8.240 nan 0.000 0.491 25 R N 0.932 121.102 120.500 -0.549 0.000 2.698 25 R HA 0.788 5.128 4.340 0.001 0.000 0.275 25 R C -1.541 174.543 176.300 -0.361 0.000 1.001 25 R CA -0.961 54.868 56.100 -0.453 0.000 0.896 25 R CB 1.727 31.785 30.300 -0.404 0.000 1.218 25 R HN 0.498 nan 8.270 nan 0.000 0.462 26 T N 1.473 115.814 114.554 -0.356 0.000 2.840 26 T HA 0.388 4.738 4.350 0.001 0.000 0.287 26 T C -1.391 173.052 174.700 -0.428 0.000 0.991 26 T CA -0.713 61.172 62.100 -0.359 0.000 0.964 26 T CB 1.142 69.765 68.868 -0.407 0.000 0.954 26 T HN 0.510 nan 8.240 nan 0.000 0.438 27 D N 1.716 121.930 120.400 -0.311 0.000 2.619 27 D HA 0.605 5.245 4.640 0.001 0.000 0.241 27 D C -0.211 175.979 176.300 -0.184 0.000 1.087 27 D CA -0.432 53.401 54.000 -0.278 0.000 0.851 27 D CB 2.700 43.416 40.800 -0.140 0.000 1.474 27 D HN 0.676 nan 8.370 nan 0.000 0.478 28 G N 0.412 109.138 108.800 -0.122 0.000 2.733 28 G HA2 0.806 4.766 3.960 0.001 0.000 0.288 28 G HA3 0.806 4.766 3.960 0.001 0.000 0.288 28 G C -1.160 173.816 174.900 0.127 0.000 1.373 28 G CA -0.750 44.386 45.100 0.060 0.000 0.895 28 G HN 0.505 nan 8.290 nan 0.000 0.479 29 L N -2.878 118.419 121.223 0.123 0.000 2.724 29 L HA 0.902 5.243 4.340 0.001 0.000 0.258 29 L C -0.839 176.067 176.870 0.059 0.000 0.967 29 L CA -1.344 53.529 54.840 0.056 0.000 0.891 29 L CB 1.619 43.678 42.059 -0.001 0.000 1.456 29 L HN 1.027 nan 8.230 nan 0.000 0.416 30 A N 0.816 123.619 122.820 -0.028 0.000 2.355 30 A HA 0.869 5.190 4.320 0.001 0.000 0.317 30 A C -1.946 175.597 177.584 -0.067 0.000 1.094 30 A CA -0.335 51.747 52.037 0.076 0.000 0.764 30 A CB 0.872 19.969 19.000 0.161 0.000 1.230 30 A HN 0.686 nan 8.150 nan 0.000 0.448 31 W N 0.973 122.380 121.300 0.177 0.000 2.689 31 W HA 0.642 5.301 4.660 -0.000 0.000 0.340 31 W C -0.636 176.015 176.519 0.221 0.000 1.060 31 W CA -0.526 56.932 57.345 0.189 0.000 1.218 31 W CB 1.968 31.537 29.460 0.182 0.000 1.410 31 W HN 0.520 nan 8.180 nan 0.000 0.528 32 L N 3.599 125.100 121.223 0.464 0.000 2.377 32 L HA 0.743 5.083 4.340 0.001 0.000 0.270 32 L C 0.568 177.694 176.870 0.427 0.000 0.991 32 L CA 0.648 55.723 54.840 0.392 0.000 0.851 32 L CB 0.674 42.927 42.059 0.323 0.000 1.218 32 L HN 0.791 nan 8.230 nan 0.000 0.420 33 G N 3.932 113.006 108.800 0.458 0.000 2.602 33 G HA2 -0.393 3.567 3.960 0.001 0.000 0.310 33 G HA3 -0.393 3.567 3.960 0.001 0.000 0.310 33 G C 0.629 175.783 174.900 0.425 0.000 1.183 33 G CA 0.736 46.125 45.100 0.482 0.000 0.979 33 G HN 0.903 nan 8.290 nan 0.000 0.545 34 E N 0.015 120.495 120.200 0.467 0.000 2.452 34 E HA 0.362 4.712 4.350 0.001 0.000 0.197 34 E C 0.558 177.587 176.600 0.715 0.000 1.022 34 E CA -0.274 56.440 56.400 0.524 0.000 0.890 34 E CB 0.149 30.169 29.700 0.535 0.000 0.918 34 E HN 0.292 nan 8.360 nan 0.000 0.496 35 L N 2.451 124.033 121.223 0.599 0.000 2.349 35 L HA 0.186 4.526 4.340 0.001 0.000 0.275 35 L C 0.153 177.202 176.870 0.299 0.000 1.115 35 L CA 0.026 55.135 54.840 0.448 0.000 0.820 35 L CB 1.274 43.551 42.059 0.363 0.000 1.135 35 L HN 0.148 nan 8.230 nan 0.000 0.445 36 Q N 0.977 120.690 119.800 -0.146 0.000 2.307 36 Q HA 0.157 4.497 4.340 0.001 0.000 0.259 36 Q C 0.502 176.252 176.000 -0.416 0.000 0.998 36 Q CA 0.097 55.476 55.803 -0.707 0.000 0.923 36 Q CB 0.876 28.883 28.738 -1.218 0.000 1.196 36 Q HN 0.862 nan 8.270 nan 0.000 0.416 37 T N 0.060 114.415 114.554 -0.331 0.000 3.037 37 T HA 0.146 4.497 4.350 0.001 0.000 0.252 37 T C 0.029 174.323 174.700 -0.676 0.000 1.073 37 T CA 0.364 62.193 62.100 -0.452 0.000 1.091 37 T CB 0.170 68.893 68.868 -0.242 0.000 0.935 37 T HN 0.641 nan 8.240 nan 0.000 0.488 38 H N 0.005 118.940 119.070 -0.224 0.000 3.008 38 H HA 0.740 5.298 4.556 0.003 0.000 0.354 38 H C -1.334 173.912 175.328 -0.137 0.000 1.252 38 H CA -0.714 55.252 56.048 -0.137 0.000 1.117 38 H CB 2.209 31.950 29.762 -0.034 0.000 1.857 38 H HN 0.177 nan 8.280 nan 0.000 0.547 39 S N 1.081 116.832 115.700 0.085 0.000 2.572 39 S HA 0.431 4.902 4.470 0.001 0.000 0.274 39 S C -2.270 172.444 174.600 0.189 0.000 1.150 39 S CA -0.627 57.610 58.200 0.062 0.000 0.944 39 S CB 0.759 63.953 63.200 -0.010 0.000 1.071 39 S HN 0.566 nan 8.310 nan 0.000 0.479 40 W N 5.235 126.499 121.300 -0.059 0.000 2.563 40 W HA 0.564 5.224 4.660 0.001 0.000 0.301 40 W C -0.686 175.798 176.519 -0.059 0.000 1.006 40 W CA -0.784 56.520 57.345 -0.069 0.000 1.382 40 W CB 1.185 30.562 29.460 -0.138 0.000 1.262 40 W HN 0.633 nan 8.180 nan 0.000 0.403 41 S N 3.668 119.395 115.700 0.045 0.000 2.578 41 S HA 0.158 4.629 4.470 0.001 0.000 0.283 41 S C 1.086 175.549 174.600 -0.227 0.000 1.195 41 S CA -0.076 58.061 58.200 -0.105 0.000 1.050 41 S CB 1.216 64.400 63.200 -0.026 0.000 1.012 41 S HN 0.564 nan 8.310 nan 0.000 0.511 42 N N 2.467 121.001 118.700 -0.277 0.000 2.192 42 N HA -0.144 4.597 4.740 0.001 0.000 0.188 42 N C 0.603 176.009 175.510 -0.173 0.000 1.013 42 N CA 2.036 54.913 53.050 -0.288 0.000 0.863 42 N CB -0.073 38.246 38.487 -0.279 0.000 0.990 42 N HN 0.658 nan 8.380 nan 0.000 0.430 43 D N -1.094 119.240 120.400 -0.111 0.000 2.349 43 D HA 0.017 4.658 4.640 0.001 0.000 0.224 43 D C -0.001 176.294 176.300 -0.008 0.000 1.029 43 D CA 0.290 54.253 54.000 -0.062 0.000 0.879 43 D CB 0.048 40.818 40.800 -0.050 0.000 0.906 43 D HN 0.112 nan 8.370 nan 0.000 0.528 44 S N -0.383 115.332 115.700 0.026 0.000 2.549 44 S HA 0.404 4.875 4.470 0.001 0.000 0.297 44 S C 0.893 175.594 174.600 0.167 0.000 1.115 44 S CA -0.004 58.258 58.200 0.104 0.000 1.059 44 S CB 1.659 64.957 63.200 0.164 0.000 1.046 44 S HN 0.170 nan 8.310 nan 0.000 0.506 45 D N 1.132 121.619 120.400 0.144 0.000 2.277 45 D HA 0.172 4.813 4.640 0.001 0.000 0.208 45 D C 0.954 177.362 176.300 0.179 0.000 0.962 45 D CA 1.250 55.340 54.000 0.151 0.000 0.865 45 D CB -0.199 40.659 40.800 0.096 0.000 0.939 45 D HN 0.791 nan 8.370 nan 0.000 0.510 46 T N -4.009 110.646 114.554 0.168 0.000 2.901 46 T HA 0.518 4.869 4.350 0.001 0.000 0.293 46 T C -0.381 174.319 174.700 -0.001 0.000 1.084 46 T CA -0.593 61.538 62.100 0.052 0.000 1.008 46 T CB 1.707 70.612 68.868 0.061 0.000 1.170 46 T HN 0.103 nan 8.240 nan 0.000 0.509 47 V N 2.180 121.930 119.914 -0.274 0.000 2.479 47 V HA 0.301 4.421 4.120 0.001 0.000 0.281 47 V C 0.973 177.167 176.094 0.167 0.000 1.031 47 V CA -0.381 61.804 62.300 -0.191 0.000 1.038 47 V CB 0.166 31.759 31.823 -0.383 0.000 0.981 47 V HN 0.852 nan 8.190 nan 0.000 0.478 48 R N 3.496 124.100 120.500 0.174 0.000 2.410 48 R HA 0.381 4.721 4.340 0.001 0.000 0.288 48 R C 0.042 176.424 176.300 0.137 0.000 1.051 48 R CA -0.247 55.941 56.100 0.147 0.000 1.021 48 R CB 0.868 31.217 30.300 0.082 0.000 1.032 48 R HN 0.732 nan 8.270 nan 0.000 0.481 49 S N 3.393 119.116 115.700 0.038 0.000 2.586 49 S HA 0.276 4.747 4.470 0.001 0.000 0.274 49 S C 0.825 175.270 174.600 -0.258 0.000 1.281 49 S CA -0.636 57.455 58.200 -0.182 0.000 1.035 49 S CB 1.166 64.220 63.200 -0.243 0.000 0.962 49 S HN 0.605 nan 8.310 nan 0.000 0.512 50 L N 1.100 122.073 121.223 -0.417 0.000 2.642 50 L HA 0.302 4.643 4.340 0.001 0.000 0.233 50 L C 0.331 176.929 176.870 -0.453 0.000 1.077 50 L CA 0.323 54.941 54.840 -0.369 0.000 0.879 50 L CB 0.077 41.926 42.059 -0.349 0.000 1.151 50 L HN 0.326 nan 8.230 nan 0.000 0.495 51 K N 0.221 120.219 120.400 -0.670 0.000 2.203 51 K HA 0.346 4.667 4.320 0.001 0.000 0.251 51 K C -1.897 174.286 176.600 -0.695 0.000 0.944 51 K CA -2.066 53.706 56.287 -0.859 0.000 0.829 51 K CB 1.457 32.916 32.500 -1.735 0.000 1.125 51 K HN -0.376 nan 8.250 nan 0.000 0.430 52 P HA -0.148 nan 4.420 nan 0.000 0.219 52 P C 0.381 177.576 177.300 -0.175 0.000 1.144 52 P CA 1.352 64.310 63.100 -0.237 0.000 0.806 52 P CB 0.108 31.771 31.700 -0.062 0.000 0.771 53 W N -3.565 117.636 121.300 -0.166 0.000 2.818 53 W HA 0.456 5.114 4.660 -0.003 0.000 0.403 53 W C 0.567 176.943 176.519 -0.239 0.000 0.991 53 W CA -0.262 56.976 57.345 -0.179 0.000 1.925 53 W CB -1.102 28.265 29.460 -0.154 0.000 1.166 53 W HN -0.206 nan 8.180 nan 0.000 0.605 54 S N 1.462 116.871 115.700 -0.486 0.000 2.399 54 S HA -0.280 4.191 4.470 0.001 0.000 0.231 54 S C 1.790 176.232 174.600 -0.263 0.000 1.022 54 S CA 1.754 59.632 58.200 -0.537 0.000 0.983 54 S CB -0.219 62.456 63.200 -0.876 0.000 0.803 54 S HN 0.372 nan 8.310 nan 0.000 0.480 55 Q N 0.276 119.887 119.800 -0.315 0.000 2.297 55 Q HA 0.106 4.446 4.340 0.001 0.000 0.204 55 Q C 1.404 177.242 176.000 -0.271 0.000 0.962 55 Q CA 0.668 56.260 55.803 -0.352 0.000 0.879 55 Q CB -0.181 28.361 28.738 -0.327 0.000 0.947 55 Q HN 0.561 nan 8.270 nan 0.000 0.462 56 G N -0.409 108.252 108.800 -0.232 0.000 2.543 56 G HA2 -0.412 3.549 3.960 0.001 0.000 0.286 56 G HA3 -0.412 3.549 3.960 0.001 0.000 0.286 56 G C 0.578 175.441 174.900 -0.062 0.000 1.153 56 G CA 0.708 45.664 45.100 -0.239 0.000 0.968 56 G HN 0.490 nan 8.290 nan 0.000 0.544 57 T N -2.013 112.555 114.554 0.023 0.000 3.054 57 T HA 0.562 4.913 4.350 0.001 0.000 0.255 57 T C 0.653 175.505 174.700 0.253 0.000 1.035 57 T CA 0.228 62.398 62.100 0.117 0.000 0.941 57 T CB 0.164 69.086 68.868 0.090 0.000 1.026 57 T HN 0.438 nan 8.240 nan 0.000 0.533 58 F N 4.375 124.357 119.950 0.053 0.000 2.529 58 F HA 0.402 4.929 4.527 -0.000 0.000 0.365 58 F C 1.402 177.287 175.800 0.141 0.000 1.102 58 F CA -1.269 56.832 58.000 0.169 0.000 1.271 58 F CB 0.538 39.762 39.000 0.373 0.000 1.120 58 F HN 0.218 nan 8.300 nan 0.000 0.579 59 S N 2.254 118.073 115.700 0.199 0.000 2.614 59 S HA 0.110 4.581 4.470 0.001 0.000 0.265 59 S C 0.981 175.726 174.600 0.242 0.000 1.303 59 S CA -0.728 57.567 58.200 0.157 0.000 1.000 59 S CB 0.811 64.056 63.200 0.075 0.000 0.935 59 S HN 0.626 nan 8.310 nan 0.000 0.551 60 D N 1.494 122.010 120.400 0.194 0.000 2.126 60 D HA -0.234 4.407 4.640 0.001 0.000 0.190 60 D C 2.240 178.687 176.300 0.246 0.000 1.001 60 D CA 1.935 56.074 54.000 0.231 0.000 0.841 60 D CB -0.327 40.565 40.800 0.152 0.000 0.949 60 D HN 0.845 nan 8.370 nan 0.000 0.446 61 Q N 1.179 121.074 119.800 0.159 0.000 2.084 61 Q HA -0.201 4.139 4.340 0.001 0.000 0.202 61 Q C 1.972 178.055 176.000 0.140 0.000 0.978 61 Q CA 1.182 57.056 55.803 0.118 0.000 0.844 61 Q CB -0.685 28.093 28.738 0.067 0.000 0.898 61 Q HN 0.422 nan 8.270 nan 0.000 0.426 62 Q N -0.124 119.774 119.800 0.163 0.000 2.084 62 Q HA -0.115 4.226 4.340 0.001 0.000 0.202 62 Q C 1.857 178.094 176.000 0.396 0.000 0.978 62 Q CA 1.525 57.439 55.803 0.184 0.000 0.844 62 Q CB -0.311 28.419 28.738 -0.014 0.000 0.898 62 Q HN 0.571 nan 8.270 nan 0.000 0.426 63 W N 1.395 122.868 121.300 0.289 0.000 2.381 63 W HA -0.207 4.458 4.660 0.008 0.000 0.301 63 W C 1.712 178.316 176.519 0.141 0.000 1.205 63 W CA 1.572 59.073 57.345 0.261 0.000 1.285 63 W CB 0.191 29.801 29.460 0.249 0.000 1.133 63 W HN 0.176 nan 8.180 nan 0.000 0.521 64 E N 0.302 120.557 120.200 0.092 0.000 2.150 64 E HA -0.147 4.203 4.350 0.001 0.000 0.193 64 E C 2.009 178.577 176.600 -0.053 0.000 0.985 64 E CA 2.301 58.681 56.400 -0.034 0.000 0.814 64 E CB -0.565 29.171 29.700 0.060 0.000 0.752 64 E HN 0.005 nan 8.360 nan 0.000 0.466 65 T N 0.940 115.496 114.554 0.005 0.000 2.674 65 T HA -0.137 4.214 4.350 0.001 0.000 0.265 65 T C 1.557 176.226 174.700 -0.051 0.000 1.039 65 T CA 1.205 63.317 62.100 0.020 0.000 1.150 65 T CB -0.421 68.487 68.868 0.067 0.000 0.864 65 T HN 0.108 nan 8.240 nan 0.000 0.427 66 L N 1.270 122.415 121.223 -0.130 0.000 2.129 66 L HA -0.098 4.242 4.340 0.001 0.000 0.212 66 L C 2.458 178.958 176.870 -0.618 0.000 1.087 66 L CA 1.731 56.329 54.840 -0.403 0.000 0.757 66 L CB -0.966 40.856 42.059 -0.394 0.000 0.896 66 L HN 0.201 nan 8.230 nan 0.000 0.434 67 Q N -1.218 118.278 119.800 -0.507 0.000 2.016 67 Q HA -0.253 4.088 4.340 0.001 0.000 0.200 67 Q C 2.340 178.229 176.000 -0.185 0.000 0.978 67 Q CA 2.053 57.611 55.803 -0.408 0.000 0.833 67 Q CB -0.368 28.109 28.738 -0.435 0.000 0.895 67 Q HN 0.691 nan 8.270 nan 0.000 0.427 68 H N -0.360 118.609 119.070 -0.170 0.000 2.353 68 H HA -0.122 4.434 4.556 0.000 0.000 0.298 68 H C 1.721 177.016 175.328 -0.055 0.000 1.103 68 H CA 2.179 58.182 56.048 -0.075 0.000 1.293 68 H CB -0.278 29.454 29.762 -0.049 0.000 1.372 68 H HN 0.361 nan 8.280 nan 0.000 0.501 69 I N -0.542 119.884 120.570 -0.241 0.000 2.208 69 I HA -0.296 3.875 4.170 0.001 0.000 0.245 69 I C 1.818 177.810 176.117 -0.207 0.000 1.097 69 I CA 1.432 62.570 61.300 -0.270 0.000 1.363 69 I CB -0.360 37.450 38.000 -0.317 0.000 1.051 69 I HN 0.272 nan 8.210 nan 0.000 0.413 70 F N 0.232 120.078 119.950 -0.174 0.000 2.186 70 F HA -0.183 4.344 4.527 0.000 0.000 0.299 70 F C 2.781 178.663 175.800 0.137 0.000 1.090 70 F CA 0.887 58.803 58.000 -0.140 0.000 1.307 70 F CB -0.318 38.238 39.000 -0.741 0.000 1.019 70 F HN -0.092 nan 8.300 nan 0.000 0.489 71 R N 0.615 121.225 120.500 0.184 0.000 2.082 71 R HA -0.171 4.169 4.340 0.001 0.000 0.234 71 R C 2.075 178.479 176.300 0.173 0.000 1.136 71 R CA 2.029 58.255 56.100 0.210 0.000 0.935 71 R CB -0.628 29.720 30.300 0.079 0.000 0.842 71 R HN 0.117 nan 8.270 nan 0.000 0.430 72 V N 0.268 120.197 119.914 0.025 0.000 2.407 72 V HA -0.248 3.872 4.120 0.001 0.000 0.248 72 V C 1.989 178.188 176.094 0.174 0.000 1.055 72 V CA 1.811 64.132 62.300 0.034 0.000 1.049 72 V CB -0.810 30.957 31.823 -0.094 0.000 0.662 72 V HN 0.436 nan 8.190 nan 0.000 0.455 73 Y N 1.588 121.988 120.300 0.166 0.000 2.181 73 Y HA -0.255 4.296 4.550 0.001 0.000 0.288 73 Y C 2.767 178.868 175.900 0.335 0.000 1.146 73 Y CA 2.275 60.541 58.100 0.278 0.000 1.164 73 Y CB -0.297 38.363 38.460 0.333 0.000 0.982 73 Y HN 0.111 nan 8.280 nan 0.000 0.515 74 R N -0.523 120.097 120.500 0.200 0.000 2.066 74 R HA -0.147 4.194 4.340 0.001 0.000 0.232 74 R C 2.661 178.968 176.300 0.012 0.000 1.131 74 R CA 1.580 57.677 56.100 -0.005 0.000 0.955 74 R CB -0.740 29.614 30.300 0.091 0.000 0.851 74 R HN 0.371 nan 8.270 nan 0.000 0.432 75 S N -0.471 115.270 115.700 0.069 0.000 2.382 75 S HA -0.074 4.396 4.470 0.001 0.000 0.228 75 S C 1.755 176.391 174.600 0.060 0.000 1.027 75 S CA 1.717 59.949 58.200 0.054 0.000 0.991 75 S CB -0.068 63.164 63.200 0.054 0.000 0.823 75 S HN 0.476 nan 8.310 nan 0.000 0.469 76 S N 0.422 116.164 115.700 0.070 0.000 2.406 76 S HA 0.116 4.587 4.470 0.001 0.000 0.224 76 S C 1.355 176.000 174.600 0.074 0.000 1.030 76 S CA 0.615 58.854 58.200 0.064 0.000 0.958 76 S CB -0.552 62.699 63.200 0.085 0.000 0.811 76 S HN 0.656 nan 8.310 nan 0.000 0.489 77 F N 3.115 123.003 119.950 -0.103 0.000 2.091 77 F HA -0.224 4.304 4.527 0.002 0.000 0.299 77 F C 2.381 178.220 175.800 0.065 0.000 1.103 77 F CA 1.746 59.694 58.000 -0.087 0.000 1.228 77 F CB -0.961 37.824 39.000 -0.359 0.000 0.984 77 F HN 0.098 nan 8.300 nan 0.000 0.477 78 T N 0.865 115.587 114.554 0.280 0.000 2.684 78 T HA -0.219 4.131 4.350 0.001 0.000 0.267 78 T C 2.195 177.009 174.700 0.191 0.000 1.036 78 T CA 1.485 63.777 62.100 0.319 0.000 1.148 78 T CB -0.314 68.661 68.868 0.179 0.000 0.863 78 T HN 0.174 nan 8.240 nan 0.000 0.436 79 R N 0.775 121.316 120.500 0.070 0.000 2.075 79 R HA -0.083 4.257 4.340 0.001 0.000 0.232 79 R C 2.050 178.295 176.300 -0.092 0.000 1.126 79 R CA 1.372 57.475 56.100 0.005 0.000 0.963 79 R CB -0.557 29.736 30.300 -0.013 0.000 0.858 79 R HN 0.404 nan 8.270 nan 0.000 0.435 80 D N 0.026 120.335 120.400 -0.151 0.000 2.084 80 D HA -0.132 4.508 4.640 0.001 0.000 0.194 80 D C 2.043 178.140 176.300 -0.338 0.000 0.990 80 D CA 1.089 54.906 54.000 -0.305 0.000 0.826 80 D CB -0.418 40.233 40.800 -0.249 0.000 0.971 80 D HN -0.033 nan 8.370 nan 0.000 0.453 81 V N 1.235 120.979 119.914 -0.283 0.000 2.278 81 V HA -0.310 3.810 4.120 0.001 0.000 0.251 81 V C 2.347 178.271 176.094 -0.283 0.000 1.062 81 V CA 1.871 63.983 62.300 -0.312 0.000 1.038 81 V CB -0.438 30.954 31.823 -0.719 0.000 0.646 81 V HN 0.220 nan 8.190 nan 0.000 0.447 82 K N -0.672 119.614 120.400 -0.190 0.000 2.063 82 K HA -0.190 4.131 4.320 0.001 0.000 0.208 82 K C 2.244 178.801 176.600 -0.071 0.000 1.048 82 K CA 1.418 57.680 56.287 -0.041 0.000 0.928 82 K CB -0.208 32.349 32.500 0.095 0.000 0.713 82 K HN 0.390 nan 8.250 nan 0.000 0.442 83 E N 0.259 120.368 120.200 -0.152 0.000 2.106 83 E HA -0.105 4.246 4.350 0.001 0.000 0.192 83 E C 1.861 178.346 176.600 -0.191 0.000 0.984 83 E CA 1.042 57.326 56.400 -0.193 0.000 0.806 83 E CB -0.167 29.363 29.700 -0.283 0.000 0.750 83 E HN 0.324 nan 8.360 nan 0.000 0.458 84 F N 1.006 120.847 119.950 -0.181 0.000 2.171 84 F HA -0.208 4.319 4.527 0.001 0.000 0.300 84 F C 2.440 178.084 175.800 -0.260 0.000 1.090 84 F CA 0.697 58.572 58.000 -0.208 0.000 1.293 84 F CB -0.132 38.721 39.000 -0.246 0.000 1.013 84 F HN 0.034 nan 8.300 nan 0.000 0.486 85 A N 0.118 122.866 122.820 -0.119 0.000 1.908 85 A HA -0.222 4.099 4.320 0.001 0.000 0.218 85 A C 2.162 179.649 177.584 -0.162 0.000 1.181 85 A CA 1.700 53.583 52.037 -0.257 0.000 0.627 85 A CB -0.569 18.193 19.000 -0.397 0.000 0.818 85 A HN 0.286 nan 8.150 nan 0.000 0.445 86 K N -1.295 119.055 120.400 -0.083 0.000 2.026 86 K HA -0.100 4.221 4.320 0.001 0.000 0.208 86 K C 2.226 178.794 176.600 -0.052 0.000 1.048 86 K CA 1.563 57.820 56.287 -0.049 0.000 0.929 86 K CB -0.261 32.222 32.500 -0.028 0.000 0.713 86 K HN 0.606 nan 8.250 nan 0.000 0.439 87 M N 0.789 120.365 119.600 -0.041 0.000 2.067 87 M HA -0.141 4.339 4.480 0.001 0.000 0.260 87 M C 1.241 177.527 176.300 -0.023 0.000 1.069 87 M CA 1.696 56.989 55.300 -0.010 0.000 1.117 87 M CB 0.107 32.733 32.600 0.044 0.000 1.334 87 M HN 0.043 nan 8.290 nan 0.000 0.407 88 L N -0.022 121.165 121.223 -0.060 0.000 2.688 88 L HA 0.207 4.548 4.340 0.001 0.000 0.234 88 L C 0.373 177.101 176.870 -0.238 0.000 1.192 88 L CA -0.376 54.385 54.840 -0.132 0.000 0.984 88 L CB -0.394 41.552 42.059 -0.188 0.000 1.232 88 L HN 0.331 nan 8.230 nan 0.000 0.465 89 R N 1.235 121.632 120.500 -0.172 0.000 3.184 89 R HA -0.175 4.166 4.340 0.001 0.000 0.242 89 R C -0.768 175.384 176.300 -0.247 0.000 0.907 89 R CA 0.506 56.507 56.100 -0.166 0.000 0.618 89 R CB -1.556 28.677 30.300 -0.112 0.000 1.016 89 R HN 0.378 nan 8.270 nan 0.000 0.469 90 L N 0.061 121.087 121.223 -0.328 0.000 2.334 90 L HA 0.450 4.791 4.340 0.001 0.000 0.275 90 L C 0.420 177.113 176.870 -0.295 0.000 1.036 90 L CA -0.706 53.904 54.840 -0.384 0.000 0.807 90 L CB 2.050 43.766 42.059 -0.570 0.000 1.231 90 L HN 0.061 nan 8.230 nan 0.000 0.438 91 S N 0.555 116.133 115.700 -0.203 0.000 2.451 91 S HA 0.477 4.947 4.470 0.001 0.000 0.301 91 S C -0.689 173.842 174.600 -0.115 0.000 1.116 91 S CA -0.530 57.598 58.200 -0.120 0.000 1.093 91 S CB 0.641 63.821 63.200 -0.034 0.000 1.017 91 S HN 0.198 nan 8.310 nan 0.000 0.482 92 Y N 2.772 123.087 120.300 0.025 0.000 2.578 92 Y HA 0.210 4.761 4.550 0.001 0.000 0.339 92 Y C -1.573 174.347 175.900 0.033 0.000 1.231 92 Y CA -1.085 57.048 58.100 0.055 0.000 1.461 92 Y CB -0.234 38.269 38.460 0.073 0.000 1.323 92 Y HN 0.434 nan 8.280 nan 0.000 0.590 93 P HA 0.352 nan 4.420 nan 0.000 0.277 93 P C -1.302 176.093 177.300 0.158 0.000 1.240 93 P CA -0.474 62.773 63.100 0.247 0.000 0.798 93 P CB 0.852 32.639 31.700 0.145 0.000 0.979 94 L N 1.430 122.810 121.223 0.262 0.000 2.365 94 L HA 0.484 4.824 4.340 0.001 0.000 0.273 94 L C 0.274 177.315 176.870 0.285 0.000 1.000 94 L CA -0.616 54.329 54.840 0.176 0.000 0.819 94 L CB 1.918 44.080 42.059 0.172 0.000 1.284 94 L HN 0.205 nan 8.230 nan 0.000 0.418 95 E N 3.950 124.200 120.200 0.084 0.000 2.165 95 E HA 0.590 4.940 4.350 0.001 0.000 0.266 95 E C -1.291 175.454 176.600 0.242 0.000 0.889 95 E CA -0.606 55.898 56.400 0.174 0.000 0.756 95 E CB 2.917 32.647 29.700 0.051 0.000 1.131 95 E HN 0.355 nan 8.360 nan 0.000 0.411 96 L N 2.280 123.749 121.223 0.410 0.000 2.362 96 L HA 0.404 4.745 4.340 0.001 0.000 0.271 96 L C -0.262 176.815 176.870 0.346 0.000 1.002 96 L CA -0.465 54.646 54.840 0.452 0.000 0.818 96 L CB 1.808 44.261 42.059 0.657 0.000 1.298 96 L HN 0.320 nan 8.230 nan 0.000 0.420 97 Q N 1.669 121.652 119.800 0.305 0.000 2.331 97 Q HA 0.732 5.072 4.340 0.001 0.000 0.272 97 Q C -1.627 174.518 176.000 0.241 0.000 1.062 97 Q CA -0.751 55.186 55.803 0.224 0.000 0.806 97 Q CB 3.365 32.208 28.738 0.176 0.000 1.312 97 Q HN 0.312 nan 8.270 nan 0.000 0.431 98 V N 1.128 121.149 119.914 0.179 0.000 2.540 98 V HA 0.567 4.687 4.120 0.001 0.000 0.302 98 V C -0.780 175.369 176.094 0.092 0.000 1.035 98 V CA -0.626 61.763 62.300 0.149 0.000 0.873 98 V CB 1.960 33.838 31.823 0.091 0.000 0.992 98 V HN 0.731 nan 8.190 nan 0.000 0.428 99 S N 3.357 119.133 115.700 0.126 0.000 2.640 99 S HA 0.834 5.305 4.470 0.001 0.000 0.320 99 S C -0.453 174.242 174.600 0.159 0.000 1.097 99 S CA -0.039 58.278 58.200 0.194 0.000 1.092 99 S CB 0.822 64.182 63.200 0.267 0.000 0.988 99 S HN 1.223 nan 8.310 nan 0.000 0.470 100 A N 3.473 126.230 122.820 -0.105 0.000 2.393 100 A HA 1.001 5.321 4.320 0.001 0.000 0.306 100 A C 0.352 177.577 177.584 -0.600 0.000 1.050 100 A CA -0.125 51.621 52.037 -0.484 0.000 0.724 100 A CB 1.259 19.773 19.000 -0.811 0.000 1.248 100 A HN 1.558 nan 8.150 nan 0.000 0.424 101 G N -0.672 107.449 108.800 -1.133 0.000 2.404 101 G HA2 0.577 4.537 3.960 0.001 0.000 0.253 101 G HA3 0.577 4.537 3.960 0.001 0.000 0.253 101 G C -0.545 173.873 174.900 -0.802 0.000 1.253 101 G CA 0.565 45.208 45.100 -0.762 0.000 0.917 101 G HN 2.561 nan 8.290 nan 0.000 0.480 102 c N -1.124 117.346 118.600 -0.217 0.000 3.307 102 c HA 0.885 5.456 4.570 0.001 0.000 0.333 102 c C -1.128 173.066 174.090 0.174 0.000 1.291 102 c CA -0.547 55.819 56.329 0.062 0.000 1.273 102 c CB 1.063 43.575 42.510 0.004 0.000 1.580 102 c HN 1.345 nan 8.230 nan 0.000 0.481 103 E N 1.188 121.468 120.200 0.134 0.000 2.224 103 E HA 0.637 4.988 4.350 0.001 0.000 0.265 103 E C -1.096 175.383 176.600 -0.202 0.000 0.878 103 E CA -0.714 55.676 56.400 -0.017 0.000 0.759 103 E CB 1.821 31.487 29.700 -0.056 0.000 1.164 103 E HN 0.598 nan 8.360 nan 0.000 0.414 104 V N 3.602 123.438 119.914 -0.130 0.000 2.637 104 V HA 0.129 4.249 4.120 0.001 0.000 0.296 104 V C -0.175 175.781 176.094 -0.231 0.000 1.046 104 V CA 0.146 62.380 62.300 -0.110 0.000 1.066 104 V CB 0.181 32.003 31.823 -0.002 0.000 0.968 104 V HN 0.718 nan 8.190 nan 0.000 0.483 105 H N 4.204 123.307 119.070 0.056 0.000 2.810 105 H HA 0.453 5.010 4.556 0.001 0.000 0.316 105 H C -2.210 173.137 175.328 0.033 0.000 1.426 105 H CA -1.864 54.207 56.048 0.038 0.000 1.413 105 H CB 0.699 30.480 29.762 0.030 0.000 1.874 105 H HN 0.443 nan 8.280 nan 0.000 0.737 106 P HA 0.018 nan 4.420 nan 0.000 0.256 106 P C 0.549 177.896 177.300 0.078 0.000 1.173 106 P CA 1.234 64.389 63.100 0.092 0.000 0.768 106 P CB -0.122 31.616 31.700 0.063 0.000 0.758 107 G N 2.907 111.743 108.800 0.060 0.000 2.527 107 G HA2 -0.249 3.711 3.960 0.001 0.000 0.227 107 G HA3 -0.249 3.711 3.960 0.001 0.000 0.227 107 G C 0.428 175.361 174.900 0.055 0.000 1.291 107 G CA -0.061 45.068 45.100 0.049 0.000 0.904 107 G HN 0.700 nan 8.290 nan 0.000 0.577 108 N N 0.426 119.155 118.700 0.048 0.000 2.843 108 N HA 0.770 5.510 4.740 0.001 0.000 0.284 108 N C 0.325 175.869 175.510 0.058 0.000 1.274 108 N CA 1.432 54.510 53.050 0.047 0.000 1.045 108 N CB 0.266 38.774 38.487 0.035 0.000 1.370 108 N HN 2.067 nan 8.380 nan 0.000 0.525 109 A N -0.229 122.640 122.820 0.082 0.000 2.374 109 A HA 0.887 5.207 4.320 0.001 0.000 0.317 109 A C -0.030 177.644 177.584 0.150 0.000 1.094 109 A CA -0.694 51.411 52.037 0.113 0.000 0.765 109 A CB 1.403 20.476 19.000 0.122 0.000 1.268 109 A HN 0.869 nan 8.150 nan 0.000 0.438 110 S N 1.601 117.397 115.700 0.160 0.000 2.562 110 S HA 0.463 4.933 4.470 0.001 0.000 0.274 110 S C -1.847 172.860 174.600 0.179 0.000 1.160 110 S CA -0.805 57.480 58.200 0.142 0.000 0.933 110 S CB 0.875 64.118 63.200 0.073 0.000 1.100 110 S HN 0.643 nan 8.310 nan 0.000 0.468 111 N N 3.656 122.489 118.700 0.222 0.000 2.422 111 N HA 0.418 5.158 4.740 0.001 0.000 0.266 111 N C -0.633 175.029 175.510 0.255 0.000 1.007 111 N CA -0.351 52.844 53.050 0.241 0.000 0.941 111 N CB 1.271 39.940 38.487 0.303 0.000 1.115 111 N HN 0.865 nan 8.380 nan 0.000 0.492 112 N N 0.537 119.381 118.700 0.240 0.000 2.457 112 N HA 0.763 5.503 4.740 0.001 0.000 0.290 112 N C -1.091 174.647 175.510 0.380 0.000 1.232 112 N CA -0.709 52.472 53.050 0.219 0.000 0.852 112 N CB 1.154 39.687 38.487 0.076 0.000 1.313 112 N HN 0.349 nan 8.380 nan 0.000 0.522 113 F N -3.800 116.275 119.950 0.208 0.000 2.678 113 F HA 0.649 5.176 4.527 -0.000 0.000 0.308 113 F C -1.885 174.124 175.800 0.349 0.000 1.118 113 F CA -1.509 56.667 58.000 0.294 0.000 0.959 113 F CB 1.424 40.655 39.000 0.385 0.000 1.305 113 F HN 0.503 nan 8.300 nan 0.000 0.443 114 F N 3.259 123.416 119.950 0.345 0.000 3.361 114 F HA 0.389 4.917 4.527 0.002 0.000 0.390 114 F C -1.352 174.637 175.800 0.316 0.000 1.251 114 F CA -0.179 57.996 58.000 0.292 0.000 1.260 114 F CB 0.558 39.671 39.000 0.187 0.000 1.847 114 F HN 0.648 nan 8.300 nan 0.000 0.673 115 H N 3.837 123.225 119.070 0.530 0.000 2.472 115 H HA 0.687 5.244 4.556 0.001 0.000 0.338 115 H C -0.935 174.639 175.328 0.411 0.000 1.133 115 H CA -0.803 55.514 56.048 0.448 0.000 1.216 115 H CB 2.743 32.691 29.762 0.309 0.000 1.497 115 H HN 0.371 nan 8.280 nan 0.000 0.500 116 V N 0.962 121.171 119.914 0.492 0.000 2.709 116 V HA 0.826 4.946 4.120 0.001 0.000 0.308 116 V C -1.037 175.248 176.094 0.319 0.000 1.062 116 V CA -0.552 61.992 62.300 0.407 0.000 0.901 116 V CB 1.392 33.490 31.823 0.458 0.000 1.003 116 V HN 0.911 nan 8.190 nan 0.000 0.425 117 A N 5.468 128.469 122.820 0.303 0.000 2.355 117 A HA 0.926 5.247 4.320 0.001 0.000 0.324 117 A C -1.333 176.459 177.584 0.347 0.000 1.117 117 A CA -0.581 51.619 52.037 0.272 0.000 0.785 117 A CB 1.517 20.640 19.000 0.205 0.000 1.254 117 A HN 1.502 nan 8.150 nan 0.000 0.453 118 F N 1.571 121.620 119.950 0.166 0.000 2.493 118 F HA 0.436 4.963 4.527 0.001 0.000 0.329 118 F C 0.437 176.331 175.800 0.158 0.000 1.126 118 F CA -0.381 57.729 58.000 0.185 0.000 0.937 118 F CB 1.640 40.789 39.000 0.249 0.000 1.146 118 F HN 0.705 nan 8.300 nan 0.000 0.442 119 Q N 4.187 123.697 119.800 -0.484 0.000 2.437 119 Q HA -0.229 4.112 4.340 0.001 0.000 0.274 119 Q C 1.082 177.032 176.000 -0.084 0.000 1.165 119 Q CA 1.429 57.026 55.803 -0.344 0.000 0.925 119 Q CB -2.066 26.398 28.738 -0.458 0.000 1.327 119 Q HN 1.572 nan 8.270 nan 0.000 0.505 120 G N -1.141 107.660 108.800 0.002 0.000 2.176 120 G HA2 -0.276 3.684 3.960 0.001 0.000 0.232 120 G HA3 -0.276 3.684 3.960 0.001 0.000 0.232 120 G C -0.043 174.900 174.900 0.072 0.000 0.986 120 G CA 0.284 45.409 45.100 0.042 0.000 0.643 120 G HN 0.303 nan 8.290 nan 0.000 0.522 121 K N 1.328 121.791 120.400 0.106 0.000 2.376 121 K HA 0.363 4.684 4.320 0.001 0.000 0.257 121 K C -0.921 175.773 176.600 0.155 0.000 0.939 121 K CA -1.022 55.336 56.287 0.119 0.000 0.809 121 K CB 1.778 34.347 32.500 0.115 0.000 1.121 121 K HN 0.144 nan 8.250 nan 0.000 0.425 122 D N 3.391 123.873 120.400 0.136 0.000 2.658 122 D HA -0.066 4.575 4.640 0.001 0.000 0.230 122 D C 1.096 177.466 176.300 0.117 0.000 1.118 122 D CA 0.779 54.872 54.000 0.155 0.000 0.848 122 D CB 0.727 41.618 40.800 0.152 0.000 1.160 122 D HN 0.539 nan 8.370 nan 0.000 0.497 123 I N -0.398 120.239 120.570 0.111 0.000 3.443 123 I HA 0.164 4.335 4.170 0.001 0.000 0.277 123 I C 0.413 176.518 176.117 -0.019 0.000 1.169 123 I CA -0.089 61.203 61.300 -0.013 0.000 1.419 123 I CB 0.132 38.077 38.000 -0.092 0.000 1.331 123 I HN 0.225 nan 8.210 nan 0.000 0.458 124 L N -0.221 121.046 121.223 0.073 0.000 2.491 124 L HA 0.919 5.260 4.340 0.001 0.000 0.254 124 L C -0.539 176.466 176.870 0.225 0.000 1.048 124 L CA -0.298 54.605 54.840 0.106 0.000 0.855 124 L CB 1.729 43.817 42.059 0.049 0.000 1.466 124 L HN 0.241 nan 8.230 nan 0.000 0.409 125 S N -0.471 115.378 115.700 0.249 0.000 2.840 125 S HA 0.785 5.256 4.470 0.001 0.000 0.307 125 S C -1.402 173.438 174.600 0.399 0.000 1.180 125 S CA -0.592 57.775 58.200 0.278 0.000 0.846 125 S CB 1.482 64.622 63.200 -0.099 0.000 1.233 125 S HN 0.844 nan 8.310 nan 0.000 0.548 126 F N 1.356 121.349 119.950 0.072 0.000 2.445 126 F HA 0.637 5.164 4.527 0.001 0.000 0.348 126 F C -0.571 175.138 175.800 -0.152 0.000 1.125 126 F CA -0.323 57.534 58.000 -0.238 0.000 0.983 126 F CB 1.686 40.283 39.000 -0.672 0.000 1.198 126 F HN 0.608 nan 8.300 nan 0.000 0.436 127 Q N 4.320 123.787 119.800 -0.554 0.000 2.372 127 Q HA 0.518 4.859 4.340 0.001 0.000 0.259 127 Q C 0.759 176.455 176.000 -0.506 0.000 0.993 127 Q CA 0.635 56.222 55.803 -0.360 0.000 0.854 127 Q CB 1.560 30.175 28.738 -0.206 0.000 1.231 127 Q HN 0.992 nan 8.270 nan 0.000 0.462 128 G N 2.150 110.779 108.800 -0.285 0.000 4.843 128 G HA2 -0.440 3.521 3.960 0.001 0.000 0.229 128 G HA3 -0.440 3.521 3.960 0.001 0.000 0.229 128 G C 0.928 175.686 174.900 -0.237 0.000 1.384 128 G CA 1.338 46.329 45.100 -0.183 0.000 1.133 128 G HN 0.646 nan 8.290 nan 0.000 0.741 129 T N -0.707 113.568 114.554 -0.465 0.000 3.046 129 T HA 0.547 4.897 4.350 0.001 0.000 0.270 129 T C 0.434 174.823 174.700 -0.517 0.000 0.920 129 T CA 1.679 63.584 62.100 -0.325 0.000 0.874 129 T CB -0.138 68.644 68.868 -0.143 0.000 1.214 129 T HN 1.748 nan 8.240 nan 0.000 0.536 130 S N -0.891 114.246 115.700 -0.938 0.000 2.688 130 S HA 0.676 5.146 4.470 0.001 0.000 0.275 130 S C -1.668 172.418 174.600 -0.858 0.000 1.175 130 S CA -1.170 56.592 58.200 -0.730 0.000 0.818 130 S CB 0.459 63.504 63.200 -0.259 0.000 1.157 130 S HN 0.374 nan 8.310 nan 0.000 0.482 131 W N 1.250 122.448 121.300 -0.170 0.000 2.272 131 W HA 0.570 5.231 4.660 0.000 0.000 0.318 131 W C 0.503 176.963 176.519 -0.100 0.000 1.255 131 W CA -0.086 57.215 57.345 -0.073 0.000 1.200 131 W CB 0.488 29.971 29.460 0.039 0.000 1.170 131 W HN 0.583 nan 8.180 nan 0.000 0.549 132 E N 3.940 124.237 120.200 0.161 0.000 2.317 132 E HA 0.331 4.681 4.350 0.001 0.000 0.270 132 E C -2.379 174.259 176.600 0.063 0.000 0.885 132 E CA -2.181 54.256 56.400 0.061 0.000 0.760 132 E CB 2.374 32.069 29.700 -0.009 0.000 1.227 132 E HN 0.016 nan 8.360 nan 0.000 0.434 133 P HA 0.082 nan 4.420 nan 0.000 0.276 133 P C -0.488 176.804 177.300 -0.013 0.000 1.244 133 P CA -0.372 62.707 63.100 -0.034 0.000 0.801 133 P CB 0.640 32.283 31.700 -0.095 0.000 1.006 134 T N 1.150 115.700 114.554 -0.008 0.000 2.899 134 T HA 0.035 4.386 4.350 0.001 0.000 0.295 134 T C 1.467 176.164 174.700 -0.005 0.000 1.033 134 T CA -0.314 61.798 62.100 0.020 0.000 1.084 134 T CB 0.480 69.383 68.868 0.057 0.000 0.979 134 T HN 0.466 nan 8.240 nan 0.000 0.532 135 Q N 1.158 120.963 119.800 0.008 0.000 2.096 135 Q HA -0.268 4.073 4.340 0.001 0.000 0.208 135 Q C 2.563 178.555 176.000 -0.014 0.000 0.993 135 Q CA 2.455 58.257 55.803 -0.002 0.000 0.862 135 Q CB -0.291 28.452 28.738 0.008 0.000 0.915 135 Q HN 0.916 nan 8.270 nan 0.000 0.416 136 E N 0.303 120.498 120.200 -0.008 0.000 2.046 136 E HA 0.162 4.513 4.350 0.001 0.000 0.190 136 E C 0.861 177.435 176.600 -0.043 0.000 0.982 136 E CA 0.701 57.093 56.400 -0.013 0.000 0.800 136 E CB -1.003 28.701 29.700 0.005 0.000 0.756 136 E HN 0.695 nan 8.360 nan 0.000 0.449 137 A N 2.132 124.913 122.820 -0.065 0.000 2.534 137 A HA 0.158 4.478 4.320 0.001 0.000 0.264 137 A C -1.545 175.914 177.584 -0.208 0.000 0.960 137 A CA 0.199 52.145 52.037 -0.151 0.000 1.000 137 A CB -0.630 18.260 19.000 -0.182 0.000 0.798 137 A HN 0.422 nan 8.150 nan 0.000 0.413 138 P HA 0.115 nan 4.420 nan 0.000 0.271 138 P C 0.631 177.677 177.300 -0.423 0.000 1.233 138 P CA -0.344 62.562 63.100 -0.323 0.000 0.789 138 P CB 0.566 32.053 31.700 -0.356 0.000 0.951 139 L N 0.601 121.694 121.223 -0.217 0.000 2.599 139 L HA 0.062 4.402 4.340 0.001 0.000 0.230 139 L C 1.944 178.761 176.870 -0.088 0.000 1.141 139 L CA 0.273 55.028 54.840 -0.142 0.000 0.877 139 L CB -0.619 41.413 42.059 -0.044 0.000 1.009 139 L HN 0.517 nan 8.230 nan 0.000 0.447 140 W N -2.912 118.339 121.300 -0.082 0.000 2.584 140 W HA 0.028 4.689 4.660 0.001 0.000 0.264 140 W C 1.318 177.736 176.519 -0.169 0.000 1.264 140 W CA 0.505 57.780 57.345 -0.117 0.000 1.306 140 W CB -0.940 28.439 29.460 -0.135 0.000 1.110 140 W HN -0.086 nan 8.180 nan 0.000 0.606 141 V N 2.687 122.135 119.914 -0.777 0.000 2.490 141 V HA -0.341 3.779 4.120 0.001 0.000 0.250 141 V C 2.401 178.299 176.094 -0.325 0.000 1.061 141 V CA 2.289 64.156 62.300 -0.722 0.000 1.064 141 V CB -1.118 30.184 31.823 -0.869 0.000 0.670 141 V HN 0.136 nan 8.190 nan 0.000 0.461 142 N N 0.244 118.808 118.700 -0.226 0.000 2.104 142 N HA -0.152 4.589 4.740 0.001 0.000 0.190 142 N C 1.735 177.209 175.510 -0.060 0.000 1.024 142 N CA 1.421 54.403 53.050 -0.114 0.000 0.853 142 N CB -0.441 37.999 38.487 -0.078 0.000 1.008 142 N HN 0.394 nan 8.380 nan 0.000 0.424 143 L N 0.485 121.690 121.223 -0.029 0.000 1.989 143 L HA -0.196 4.145 4.340 0.001 0.000 0.211 143 L C 2.327 179.202 176.870 0.007 0.000 1.071 143 L CA 1.546 56.398 54.840 0.020 0.000 0.749 143 L CB -0.528 41.570 42.059 0.066 0.000 0.890 143 L HN 0.128 nan 8.230 nan 0.000 0.431 144 A N -0.049 122.709 122.820 -0.103 0.000 1.892 144 A HA -0.255 4.066 4.320 0.001 0.000 0.218 144 A C 2.148 179.626 177.584 -0.177 0.000 1.188 144 A CA 1.875 53.721 52.037 -0.318 0.000 0.631 144 A CB -0.732 17.857 19.000 -0.686 0.000 0.822 144 A HN 0.337 nan 8.150 nan 0.000 0.447 145 I N 0.032 120.517 120.570 -0.142 0.000 2.163 145 I HA -0.297 3.874 4.170 0.001 0.000 0.243 145 I C 2.651 178.801 176.117 0.056 0.000 1.085 145 I CA 1.866 63.143 61.300 -0.038 0.000 1.347 145 I CB -1.678 36.311 38.000 -0.019 0.000 1.044 145 I HN 0.501 nan 8.210 nan 0.000 0.408 146 Q N -0.194 119.635 119.800 0.047 0.000 2.096 146 Q HA -0.163 4.178 4.340 0.001 0.000 0.204 146 Q C 2.384 178.448 176.000 0.107 0.000 0.982 146 Q CA 1.571 57.419 55.803 0.074 0.000 0.850 146 Q CB -0.236 28.535 28.738 0.054 0.000 0.901 146 Q HN 0.356 nan 8.270 nan 0.000 0.422 147 V N 1.120 121.111 119.914 0.128 0.000 2.261 147 V HA -0.261 3.859 4.120 0.001 0.000 0.246 147 V C 2.193 178.393 176.094 0.177 0.000 1.047 147 V CA 1.639 64.039 62.300 0.165 0.000 1.015 147 V CB -0.551 31.440 31.823 0.279 0.000 0.642 147 V HN 0.340 nan 8.190 nan 0.000 0.446 148 L N 0.312 121.643 121.223 0.181 0.000 2.131 148 L HA -0.142 4.198 4.340 0.001 0.000 0.210 148 L C 2.221 179.310 176.870 0.365 0.000 1.092 148 L CA 1.243 56.191 54.840 0.180 0.000 0.759 148 L CB -0.702 41.232 42.059 -0.209 0.000 0.903 148 L HN 0.388 nan 8.230 nan 0.000 0.435 149 N N -0.016 118.886 118.700 0.337 0.000 2.550 149 N HA -0.135 4.605 4.740 0.001 0.000 0.186 149 N C 1.700 177.332 175.510 0.204 0.000 1.110 149 N CA 0.696 53.931 53.050 0.308 0.000 0.912 149 N CB 0.029 38.648 38.487 0.219 0.000 0.968 149 N HN 0.534 nan 8.380 nan 0.000 0.448 150 Q N 0.014 119.920 119.800 0.177 0.000 2.172 150 Q HA -0.044 4.296 4.340 0.001 0.000 0.200 150 Q C 0.142 176.232 176.000 0.150 0.000 0.964 150 Q CA 0.583 56.467 55.803 0.134 0.000 0.855 150 Q CB 0.115 28.916 28.738 0.104 0.000 0.918 150 Q HN 0.145 nan 8.270 nan 0.000 0.444 151 D N 1.210 121.729 120.400 0.198 0.000 2.508 151 D HA -0.014 4.626 4.640 0.001 0.000 0.224 151 D C 0.686 177.134 176.300 0.247 0.000 1.171 151 D CA 0.119 54.253 54.000 0.222 0.000 1.006 151 D CB 0.317 41.270 40.800 0.255 0.000 1.073 151 D HN 0.099 nan 8.370 nan 0.000 0.513 152 K N 2.458 122.978 120.400 0.200 0.000 2.063 152 K HA -0.200 4.120 4.320 0.001 0.000 0.208 152 K C 1.788 178.497 176.600 0.182 0.000 1.048 152 K CA 0.908 57.294 56.287 0.164 0.000 0.928 152 K CB -0.206 32.368 32.500 0.124 0.000 0.713 152 K HN 0.438 nan 8.250 nan 0.000 0.442 153 W N 1.680 123.011 121.300 0.051 0.000 2.342 153 W HA -0.193 4.468 4.660 0.001 0.000 0.297 153 W C 1.889 178.435 176.519 0.044 0.000 1.213 153 W CA 2.300 59.664 57.345 0.031 0.000 1.251 153 W CB -0.278 29.196 29.460 0.022 0.000 1.136 153 W HN 0.064 nan 8.180 nan 0.000 0.526 154 T N 0.132 114.942 114.554 0.428 0.000 2.942 154 T HA -0.098 4.252 4.350 0.001 0.000 0.265 154 T C 1.700 176.464 174.700 0.105 0.000 1.062 154 T CA 1.265 63.567 62.100 0.336 0.000 1.139 154 T CB -0.177 68.951 68.868 0.435 0.000 0.883 154 T HN 0.155 nan 8.240 nan 0.000 0.468 155 R N 0.735 121.308 120.500 0.122 0.000 2.115 155 R HA -0.012 4.328 4.340 0.001 0.000 0.230 155 R C 2.423 178.709 176.300 -0.023 0.000 1.111 155 R CA 1.046 57.181 56.100 0.059 0.000 0.976 155 R CB -0.119 30.259 30.300 0.131 0.000 0.870 155 R HN 0.321 nan 8.270 nan 0.000 0.445 156 E N -0.023 120.127 120.200 -0.082 0.000 2.072 156 E HA -0.098 4.252 4.350 0.001 0.000 0.191 156 E C 1.673 178.139 176.600 -0.223 0.000 0.985 156 E CA 1.599 57.907 56.400 -0.153 0.000 0.801 156 E CB 0.091 29.642 29.700 -0.248 0.000 0.750 156 E HN 0.159 nan 8.360 nan 0.000 0.452 157 T N -0.341 113.984 114.554 -0.382 0.000 2.737 157 T HA -0.108 4.243 4.350 0.001 0.000 0.265 157 T C 1.915 176.533 174.700 -0.138 0.000 1.038 157 T CA 1.313 63.200 62.100 -0.357 0.000 1.144 157 T CB -0.313 68.216 68.868 -0.565 0.000 0.866 157 T HN -0.011 nan 8.240 nan 0.000 0.434 158 V N 1.642 121.387 119.914 -0.283 0.000 2.343 158 V HA -0.214 3.907 4.120 0.001 0.000 0.247 158 V C 2.663 178.478 176.094 -0.464 0.000 1.051 158 V CA 1.775 63.777 62.300 -0.497 0.000 1.036 158 V CB -0.737 30.439 31.823 -1.078 0.000 0.654 158 V HN 0.486 nan 8.190 nan 0.000 0.451 159 Q N -1.300 118.312 119.800 -0.314 0.000 2.084 159 Q HA -0.288 4.053 4.340 0.001 0.000 0.202 159 Q C 2.103 178.118 176.000 0.026 0.000 0.978 159 Q CA 2.447 58.244 55.803 -0.010 0.000 0.844 159 Q CB -0.223 28.590 28.738 0.124 0.000 0.898 159 Q HN 0.784 nan 8.270 nan 0.000 0.426 160 W N 0.681 121.884 121.300 -0.162 0.000 2.381 160 W HA -0.121 4.541 4.660 0.002 0.000 0.301 160 W C 1.531 177.981 176.519 -0.116 0.000 1.205 160 W CA 1.154 58.419 57.345 -0.133 0.000 1.285 160 W CB -0.274 29.080 29.460 -0.177 0.000 1.133 160 W HN 0.105 nan 8.180 nan 0.000 0.521 161 L N 0.195 121.369 121.223 -0.082 0.000 2.017 161 L HA -0.266 4.075 4.340 0.001 0.000 0.208 161 L C 2.545 179.261 176.870 -0.257 0.000 1.073 161 L CA 1.462 56.141 54.840 -0.267 0.000 0.745 161 L CB -1.038 40.946 42.059 -0.125 0.000 0.894 161 L HN 0.067 nan 8.230 nan 0.000 0.432 162 L N -0.770 120.355 121.223 -0.163 0.000 2.109 162 L HA -0.166 4.175 4.340 0.001 0.000 0.207 162 L C 2.024 178.840 176.870 -0.090 0.000 1.086 162 L CA 1.151 55.927 54.840 -0.107 0.000 0.760 162 L CB -0.397 41.641 42.059 -0.035 0.000 0.910 162 L HN 0.310 nan 8.230 nan 0.000 0.437 163 N N -0.719 117.926 118.700 -0.092 0.000 2.409 163 N HA -0.014 4.726 4.740 0.001 0.000 0.174 163 N C 1.421 176.866 175.510 -0.110 0.000 1.037 163 N CA 0.986 54.001 53.050 -0.058 0.000 0.898 163 N CB 0.510 38.991 38.487 -0.010 0.000 1.010 163 N HN 0.203 nan 8.380 nan 0.000 0.445 164 G N -1.644 107.009 108.800 -0.246 0.000 2.865 164 G HA2 -0.015 3.945 3.960 0.001 0.000 0.204 164 G HA3 -0.015 3.945 3.960 0.001 0.000 0.204 164 G C 1.309 176.007 174.900 -0.336 0.000 1.140 164 G CA 0.379 45.295 45.100 -0.307 0.000 0.842 164 G HN 0.205 nan 8.290 nan 0.000 0.631 165 T N 0.693 114.897 114.554 -0.582 0.000 2.668 165 T HA -0.186 4.165 4.350 0.001 0.000 0.262 165 T C 2.345 176.972 174.700 -0.123 0.000 1.045 165 T CA 1.388 63.241 62.100 -0.412 0.000 1.152 165 T CB -0.761 67.688 68.868 -0.698 0.000 0.864 165 T HN 0.332 nan 8.240 nan 0.000 0.419 166 c N 2.586 121.086 118.600 -0.166 0.000 2.388 166 c HA -0.069 4.501 4.570 0.001 0.000 0.277 166 c C -0.360 173.754 174.090 0.040 0.000 1.210 166 c CA 1.132 57.423 56.329 -0.064 0.000 1.743 166 c CB -1.374 41.076 42.510 -0.101 0.000 2.047 166 c HN 0.398 nan 8.230 nan 0.000 0.458 167 P HA -0.127 nan 4.420 nan 0.000 0.218 167 P C 1.615 178.966 177.300 0.084 0.000 1.149 167 P CA 1.616 64.743 63.100 0.045 0.000 0.817 167 P CB -0.272 31.440 31.700 0.021 0.000 0.785 168 Q N -2.115 117.754 119.800 0.116 0.000 2.119 168 Q HA -0.139 4.201 4.340 0.001 0.000 0.201 168 Q C 1.877 178.066 176.000 0.315 0.000 0.972 168 Q CA 1.065 56.991 55.803 0.204 0.000 0.847 168 Q CB -0.509 28.367 28.738 0.231 0.000 0.903 168 Q HN 0.116 nan 8.270 nan 0.000 0.433 169 F N -0.190 119.801 119.950 0.068 0.000 2.060 169 F HA -0.221 4.309 4.527 0.005 0.000 0.295 169 F C 1.985 177.747 175.800 -0.063 0.000 1.120 169 F CA 1.204 59.086 58.000 -0.197 0.000 1.205 169 F CB -0.513 38.221 39.000 -0.444 0.000 0.986 169 F HN -0.160 nan 8.300 nan 0.000 0.470 170 V N -0.501 119.471 119.914 0.096 0.000 2.278 170 V HA -0.379 3.742 4.120 0.001 0.000 0.251 170 V C 2.542 178.624 176.094 -0.021 0.000 1.062 170 V CA 2.246 64.570 62.300 0.039 0.000 1.038 170 V CB -1.228 30.655 31.823 0.101 0.000 0.646 170 V HN 0.366 nan 8.190 nan 0.000 0.447 171 S N 0.184 115.890 115.700 0.010 0.000 2.370 171 S HA -0.148 4.323 4.470 0.001 0.000 0.226 171 S C 2.017 176.594 174.600 -0.038 0.000 1.033 171 S CA 1.422 59.623 58.200 0.002 0.000 1.011 171 S CB -0.640 62.579 63.200 0.032 0.000 0.852 171 S HN 0.736 nan 8.310 nan 0.000 0.457 172 G N 0.972 109.740 108.800 -0.053 0.000 2.422 172 G HA2 -0.062 3.899 3.960 0.001 0.000 0.218 172 G HA3 -0.062 3.899 3.960 0.001 0.000 0.218 172 G C 1.325 176.122 174.900 -0.173 0.000 1.140 172 G CA 0.319 45.367 45.100 -0.087 0.000 0.775 172 G HN 0.413 nan 8.290 nan 0.000 0.545 173 L N -0.155 120.922 121.223 -0.244 0.000 2.044 173 L HA 0.053 4.394 4.340 0.001 0.000 0.205 173 L C 2.862 179.595 176.870 -0.229 0.000 1.075 173 L CA 0.526 55.245 54.840 -0.203 0.000 0.747 173 L CB -0.389 41.575 42.059 -0.159 0.000 0.903 173 L HN 0.179 nan 8.230 nan 0.000 0.435 174 L N -0.382 120.729 121.223 -0.186 0.000 2.129 174 L HA -0.259 4.082 4.340 0.001 0.000 0.212 174 L C 2.471 179.196 176.870 -0.242 0.000 1.087 174 L CA 1.269 55.977 54.840 -0.220 0.000 0.757 174 L CB -0.390 41.610 42.059 -0.099 0.000 0.896 174 L HN 0.349 nan 8.230 nan 0.000 0.434 175 E N -0.159 119.929 120.200 -0.187 0.000 2.014 175 E HA -0.179 4.172 4.350 0.001 0.000 0.190 175 E C 2.275 178.746 176.600 -0.214 0.000 0.980 175 E CA 1.330 57.635 56.400 -0.159 0.000 0.807 175 E CB 0.063 29.705 29.700 -0.097 0.000 0.770 175 E HN 0.433 nan 8.360 nan 0.000 0.451 176 S N -0.812 114.763 115.700 -0.208 0.000 2.481 176 S HA -0.002 4.468 4.470 0.001 0.000 0.231 176 S C 1.602 175.918 174.600 -0.473 0.000 0.996 176 S CA 0.756 58.838 58.200 -0.196 0.000 0.942 176 S CB 0.386 63.560 63.200 -0.043 0.000 0.768 176 S HN 0.243 nan 8.310 nan 0.000 0.520 177 G N 0.202 108.485 108.800 -0.862 0.000 3.605 177 G HA2 0.468 4.428 3.960 0.001 0.000 0.277 177 G HA3 0.468 4.428 3.960 0.001 0.000 0.277 177 G C 1.110 175.387 174.900 -1.038 0.000 1.093 177 G CA 0.238 44.230 45.100 -1.847 0.000 0.821 177 G HN 0.655 nan 8.290 nan 0.000 0.532 178 K N 0.629 120.673 120.400 -0.593 0.000 2.009 178 K HA -0.087 4.233 4.320 0.001 0.000 0.210 178 K C 2.550 178.976 176.600 -0.290 0.000 1.049 178 K CA 2.021 58.085 56.287 -0.372 0.000 0.929 178 K CB -1.062 31.296 32.500 -0.236 0.000 0.714 178 K HN 0.290 nan 8.250 nan 0.000 0.440 179 S N 0.277 115.826 115.700 -0.251 0.000 2.383 179 S HA -0.169 4.301 4.470 0.001 0.000 0.229 179 S C 2.137 176.681 174.600 -0.094 0.000 1.030 179 S CA 1.568 59.686 58.200 -0.136 0.000 1.002 179 S CB -0.179 62.960 63.200 -0.101 0.000 0.829 179 S HN 0.742 nan 8.310 nan 0.000 0.467 180 E N 0.465 120.571 120.200 -0.158 0.000 2.285 180 E HA 0.057 4.408 4.350 0.001 0.000 0.194 180 E C 1.755 178.390 176.600 0.059 0.000 0.997 180 E CA 0.341 56.731 56.400 -0.017 0.000 0.845 180 E CB 0.005 29.756 29.700 0.085 0.000 0.782 180 E HN 0.427 nan 8.360 nan 0.000 0.491 181 L N 0.432 121.581 121.223 -0.125 0.000 2.209 181 L HA -0.035 4.306 4.340 0.001 0.000 0.207 181 L C 1.709 178.569 176.870 -0.017 0.000 1.094 181 L CA 0.944 55.694 54.840 -0.148 0.000 0.790 181 L CB -0.005 41.727 42.059 -0.545 0.000 0.932 181 L HN 0.045 nan 8.230 nan 0.000 0.447 182 K N 0.041 120.441 120.400 -0.001 0.000 2.570 182 K HA 0.144 4.464 4.320 0.001 0.000 0.210 182 K C 0.285 176.952 176.600 0.112 0.000 1.048 182 K CA -0.307 56.015 56.287 0.059 0.000 1.167 182 K CB 0.244 32.760 32.500 0.027 0.000 0.892 182 K HN -0.104 nan 8.250 nan 0.000 0.480 183 K N 1.513 122.046 120.400 0.221 0.000 2.237 183 K HA 0.088 4.409 4.320 0.001 0.000 0.270 183 K C -0.554 176.259 176.600 0.355 0.000 1.015 183 K CA -0.204 56.249 56.287 0.277 0.000 0.949 183 K CB 0.682 33.357 32.500 0.292 0.000 0.976 183 K HN 0.081 nan 8.250 nan 0.000 0.472 184 Q N 2.461 122.428 119.800 0.277 0.000 2.321 184 Q HA 0.369 4.710 4.340 0.001 0.000 0.270 184 Q C -1.383 174.793 176.000 0.293 0.000 1.032 184 Q CA -0.846 55.133 55.803 0.292 0.000 0.784 184 Q CB 2.217 31.069 28.738 0.189 0.000 1.264 184 Q HN 0.347 nan 8.270 nan 0.000 0.448 185 V N 2.498 122.632 119.914 0.367 0.000 2.483 185 V HA 0.344 4.465 4.120 0.001 0.000 0.297 185 V C -0.075 176.175 176.094 0.260 0.000 1.027 185 V CA -0.978 61.481 62.300 0.266 0.000 0.855 185 V CB 1.831 33.789 31.823 0.226 0.000 0.995 185 V HN 0.554 nan 8.190 nan 0.000 0.424 186 K N 6.052 126.572 120.400 0.200 0.000 2.368 186 K HA 0.309 4.629 4.320 0.001 0.000 0.282 186 K C -2.317 174.380 176.600 0.161 0.000 1.035 186 K CA -1.199 55.197 56.287 0.182 0.000 0.973 186 K CB 0.744 33.331 32.500 0.145 0.000 0.957 186 K HN 0.439 nan 8.250 nan 0.000 0.474 187 P HA 0.106 nan 4.420 nan 0.000 0.274 187 P C -1.016 176.391 177.300 0.179 0.000 1.231 187 P CA -0.246 62.972 63.100 0.196 0.000 0.790 187 P CB 0.829 32.619 31.700 0.150 0.000 0.951 188 K N 0.794 121.332 120.400 0.230 0.000 2.138 188 K HA 0.707 5.027 4.320 0.001 0.000 0.263 188 K C -0.503 176.307 176.600 0.350 0.000 0.965 188 K CA -0.714 55.715 56.287 0.237 0.000 0.868 188 K CB 1.716 34.336 32.500 0.199 0.000 1.083 188 K HN 0.521 nan 8.250 nan 0.000 0.443 189 A N 2.913 125.923 122.820 0.317 0.000 2.393 189 A HA 0.723 5.044 4.320 0.001 0.000 0.306 189 A C -1.898 175.940 177.584 0.422 0.000 1.050 189 A CA -0.689 51.534 52.037 0.310 0.000 0.724 189 A CB 0.472 19.533 19.000 0.102 0.000 1.248 189 A HN 0.856 nan 8.150 nan 0.000 0.424 190 W N 1.782 123.124 121.300 0.069 0.000 3.213 190 W HA 0.666 5.326 4.660 -0.001 0.000 0.318 190 W C -2.167 174.392 176.519 0.066 0.000 1.248 190 W CA -1.155 56.208 57.345 0.030 0.000 1.187 190 W CB 0.710 30.169 29.460 -0.001 0.000 1.403 190 W HN 0.666 nan 8.180 nan 0.000 0.556 191 L N 1.946 123.173 121.223 0.006 0.000 2.346 191 L HA 0.937 5.278 4.340 0.001 0.000 0.274 191 L C 0.127 177.004 176.870 0.011 0.000 1.007 191 L CA -0.819 54.017 54.840 -0.006 0.000 0.818 191 L CB 1.457 43.584 42.059 0.114 0.000 1.284 191 L HN 0.699 nan 8.230 nan 0.000 0.424 192 S N 0.294 116.117 115.700 0.206 0.000 2.911 192 S HA 1.054 5.525 4.470 0.001 0.000 0.319 192 S C -0.332 174.561 174.600 0.488 0.000 1.154 192 S CA -0.337 58.050 58.200 0.312 0.000 0.857 192 S CB 1.526 64.867 63.200 0.235 0.000 1.279 192 S HN 1.149 nan 8.310 nan 0.000 0.593 193 R N -0.426 120.326 120.500 0.421 0.000 2.575 193 R HA 0.814 5.155 4.340 0.001 0.000 0.293 193 R C -0.057 176.392 176.300 0.249 0.000 0.983 193 R CA -0.630 55.703 56.100 0.387 0.000 0.887 193 R CB 0.944 31.495 30.300 0.418 0.000 1.184 193 R HN 1.696 nan 8.270 nan 0.000 0.445 194 G N 3.096 112.008 108.800 0.187 0.000 2.626 194 G HA2 0.612 4.572 3.960 0.001 0.000 0.304 194 G HA3 0.612 4.572 3.960 0.001 0.000 0.304 194 G C -2.614 172.337 174.900 0.086 0.000 1.385 194 G CA -1.657 43.524 45.100 0.134 0.000 0.957 194 G HN 0.536 nan 8.290 nan 0.000 0.504 195 P HA -0.092 nan 4.420 nan 0.000 0.251 195 P C 0.877 178.194 177.300 0.029 0.000 1.116 195 P CA 0.467 63.598 63.100 0.053 0.000 0.776 195 P CB 0.166 31.894 31.700 0.047 0.000 0.701 196 S N 4.765 120.476 115.700 0.018 0.000 2.573 196 S HA 0.319 4.790 4.470 0.001 0.000 0.277 196 S C -2.126 172.465 174.600 -0.014 0.000 1.346 196 S CA -0.988 57.205 58.200 -0.011 0.000 1.034 196 S CB -0.050 63.138 63.200 -0.020 0.000 0.879 196 S HN 0.253 nan 8.310 nan 0.000 0.528 197 P HA 0.514 nan 4.420 nan 0.000 0.270 197 P C -0.200 177.082 177.300 -0.031 0.000 1.551 197 P CA -0.106 62.978 63.100 -0.026 0.000 1.049 197 P CB 0.311 31.992 31.700 -0.031 0.000 1.397 198 G N 3.750 112.537 108.800 -0.022 0.000 2.491 198 G HA2 0.082 4.043 3.960 0.001 0.000 0.508 198 G HA3 0.082 4.043 3.960 0.001 0.000 0.508 198 G C -2.842 172.054 174.900 -0.008 0.000 1.143 198 G CA -0.998 44.095 45.100 -0.012 0.000 1.277 198 G HN 0.463 nan 8.290 nan 0.000 0.599 199 P HA 0.814 nan 4.420 nan 0.000 0.290 199 P C 0.140 177.433 177.300 -0.012 0.000 1.275 199 P CA -0.438 62.657 63.100 -0.007 0.000 0.841 199 P CB 2.071 33.769 31.700 -0.002 0.000 1.042 200 G N 1.171 109.961 108.800 -0.016 0.000 2.738 200 G HA2 0.461 4.421 3.960 0.001 0.000 0.281 200 G HA3 0.461 4.421 3.960 0.001 0.000 0.281 200 G C -0.489 174.396 174.900 -0.026 0.000 1.527 200 G CA -0.448 44.643 45.100 -0.015 0.000 1.132 200 G HN 0.523 nan 8.290 nan 0.000 0.569 201 R N 1.585 122.063 120.500 -0.037 0.000 2.647 201 R HA 0.769 5.109 4.340 0.001 0.000 0.124 201 R C -0.276 175.978 176.300 -0.077 0.000 1.294 201 R CA -0.638 55.426 56.100 -0.060 0.000 1.060 201 R CB 0.575 30.832 30.300 -0.071 0.000 1.282 201 R HN 0.383 nan 8.270 nan 0.000 0.430 202 L N 1.018 122.169 121.223 -0.120 0.000 2.256 202 L HA 0.489 4.830 4.340 0.001 0.000 0.261 202 L C -0.668 176.099 176.870 -0.172 0.000 1.022 202 L CA -0.797 53.942 54.840 -0.170 0.000 0.828 202 L CB 2.107 43.998 42.059 -0.280 0.000 1.374 202 L HN 0.564 nan 8.230 nan 0.000 0.436 203 L N 0.083 121.182 121.223 -0.206 0.000 3.132 203 L HA 0.433 4.773 4.340 0.001 0.000 0.333 203 L C -1.226 175.558 176.870 -0.143 0.000 1.293 203 L CA -0.469 54.300 54.840 -0.117 0.000 0.809 203 L CB 0.126 42.189 42.059 0.007 0.000 1.244 203 L HN 0.271 nan 8.230 nan 0.000 0.586 204 L N 2.648 123.639 121.223 -0.387 0.000 2.319 204 L HA 0.619 4.959 4.340 0.001 0.000 0.280 204 L C 0.017 176.827 176.870 -0.099 0.000 1.099 204 L CA -0.761 53.796 54.840 -0.473 0.000 0.828 204 L CB 1.328 42.717 42.059 -1.117 0.000 1.150 204 L HN 0.228 nan 8.230 nan 0.000 0.442 205 V N 0.450 120.538 119.914 0.290 0.000 2.623 205 V HA 0.375 4.496 4.120 0.001 0.000 0.304 205 V C -0.554 175.787 176.094 0.411 0.000 1.054 205 V CA -0.785 61.724 62.300 0.349 0.000 0.882 205 V CB 1.505 33.425 31.823 0.161 0.000 1.002 205 V HN 0.890 nan 8.190 nan 0.000 0.424 206 c N 6.042 124.764 118.600 0.204 0.000 2.251 206 c HA 0.552 5.123 4.570 0.001 0.000 0.323 206 c C 0.233 174.130 174.090 -0.321 0.000 1.241 206 c CA -0.105 56.128 56.329 -0.161 0.000 1.601 206 c CB -1.018 41.090 42.510 -0.669 0.000 2.251 206 c HN 1.020 nan 8.230 nan 0.000 0.488 207 H N 4.131 122.894 119.070 -0.513 0.000 2.527 207 H HA 0.480 5.036 4.556 0.000 0.000 0.321 207 H C -0.565 174.510 175.328 -0.422 0.000 1.087 207 H CA -0.219 55.424 56.048 -0.675 0.000 1.337 207 H CB 1.486 30.255 29.762 -1.656 0.000 1.440 207 H HN 0.474 nan 8.280 nan 0.000 0.490 208 V N 3.371 123.245 119.914 -0.068 0.000 2.482 208 V HA 0.196 4.317 4.120 0.001 0.000 0.295 208 V C -0.240 176.180 176.094 0.543 0.000 1.026 208 V CA -0.730 61.663 62.300 0.156 0.000 0.856 208 V CB 1.461 33.257 31.823 -0.044 0.000 1.001 208 V HN 0.874 nan 8.190 nan 0.000 0.424 209 S N 2.096 118.180 115.700 0.640 0.000 2.570 209 S HA 0.838 5.308 4.470 0.001 0.000 0.286 209 S C 0.664 175.514 174.600 0.417 0.000 1.099 209 S CA -0.020 58.564 58.200 0.640 0.000 0.913 209 S CB 1.946 65.484 63.200 0.563 0.000 1.085 209 S HN 2.287 nan 8.310 nan 0.000 0.480 210 G N 0.773 109.706 108.800 0.221 0.000 2.143 210 G HA2 -0.210 3.750 3.960 0.001 0.000 0.248 210 G HA3 -0.210 3.750 3.960 0.001 0.000 0.248 210 G C -0.205 174.776 174.900 0.135 0.000 0.991 210 G CA 0.339 45.504 45.100 0.108 0.000 0.689 210 G HN 1.541 nan 8.290 nan 0.000 0.522 211 F N -0.574 119.446 119.950 0.117 0.000 2.399 211 F HA 0.788 5.314 4.527 -0.001 0.000 0.342 211 F C -0.123 175.838 175.800 0.268 0.000 1.106 211 F CA -2.395 55.599 58.000 -0.010 0.000 1.196 211 F CB 0.784 39.529 39.000 -0.425 0.000 1.163 211 F HN 0.229 nan 8.300 nan 0.000 0.547 212 Y N 4.582 125.057 120.300 0.293 0.000 2.442 212 Y HA 0.533 5.081 4.550 -0.003 0.000 0.330 212 Y C -2.970 173.241 175.900 0.518 0.000 1.100 212 Y CA -2.590 55.747 58.100 0.395 0.000 1.034 212 Y CB 2.342 40.930 38.460 0.212 0.000 1.285 212 Y HN 0.524 nan 8.280 nan 0.000 0.440 213 P HA 0.208 nan 4.420 nan 0.000 0.293 213 P C -0.046 177.452 177.300 0.330 0.000 1.304 213 P CA -0.203 62.713 63.100 -0.308 0.000 0.767 213 P CB 1.464 32.938 31.700 -0.378 0.000 1.247 214 K N -0.373 120.131 120.400 0.173 0.000 2.026 214 K HA -0.025 4.295 4.320 0.001 0.000 0.208 214 K C -1.196 175.488 176.600 0.140 0.000 1.048 214 K CA 1.005 57.257 56.287 -0.060 0.000 0.929 214 K CB -1.740 30.450 32.500 -0.517 0.000 0.713 214 K HN 0.444 nan 8.250 nan 0.000 0.439 215 P HA -0.082 nan 4.420 nan 0.000 0.261 215 P C -1.007 176.367 177.300 0.123 0.000 1.183 215 P CA 0.416 63.541 63.100 0.040 0.000 0.761 215 P CB 1.106 32.790 31.700 -0.026 0.000 0.785 216 V N 4.547 124.495 119.914 0.056 0.000 3.232 216 V HA 0.766 4.887 4.120 0.001 0.000 0.303 216 V C -2.165 173.964 176.094 0.059 0.000 1.311 216 V CA -0.699 61.597 62.300 -0.005 0.000 1.061 216 V CB 2.341 33.941 31.823 -0.371 0.000 1.085 216 V HN 0.613 nan 8.190 nan 0.000 0.447 217 W N 3.682 124.873 121.300 -0.182 0.000 3.036 217 W HA 0.755 5.415 4.660 -0.001 0.000 0.337 217 W C -2.076 174.328 176.519 -0.192 0.000 1.055 217 W CA -0.361 56.888 57.345 -0.160 0.000 1.248 217 W CB 1.794 31.181 29.460 -0.120 0.000 1.335 217 W HN 0.471 nan 8.180 nan 0.000 0.446 218 V N 5.394 124.877 119.914 -0.718 0.000 2.525 218 V HA 0.891 5.012 4.120 0.001 0.000 0.299 218 V C -0.290 175.202 176.094 -1.002 0.000 1.034 218 V CA -0.853 60.982 62.300 -0.776 0.000 0.863 218 V CB 0.828 32.329 31.823 -0.536 0.000 0.999 218 V HN 0.502 nan 8.190 nan 0.000 0.423 219 K N 2.890 122.647 120.400 -1.071 0.000 2.427 219 K HA 0.643 4.963 4.320 0.001 0.000 0.252 219 K C -1.208 175.078 176.600 -0.523 0.000 0.931 219 K CA -0.690 55.128 56.287 -0.782 0.000 0.793 219 K CB 1.362 33.336 32.500 -0.877 0.000 1.211 219 K HN 0.683 nan 8.250 nan 0.000 0.426 220 W N 3.034 124.173 121.300 -0.270 0.000 2.419 220 W HA 0.456 5.118 4.660 0.003 0.000 0.312 220 W C 0.388 176.831 176.519 -0.126 0.000 1.323 220 W CA -0.287 56.951 57.345 -0.179 0.000 1.293 220 W CB 0.861 30.226 29.460 -0.159 0.000 1.324 220 W HN 0.412 nan 8.180 nan 0.000 0.512 221 M N 2.664 122.354 119.600 0.150 0.000 2.777 221 M HA 0.488 4.969 4.480 0.001 0.000 0.307 221 M C -0.525 175.855 176.300 0.133 0.000 1.228 221 M CA -1.235 54.126 55.300 0.102 0.000 0.871 221 M CB 2.338 34.969 32.600 0.051 0.000 1.721 221 M HN 0.386 nan 8.290 nan 0.000 0.487 222 R N -0.124 120.442 120.500 0.110 0.000 2.713 222 R HA 0.461 4.802 4.340 0.001 0.000 0.282 222 R C 0.407 176.769 176.300 0.103 0.000 1.472 222 R CA 0.708 56.875 56.100 0.111 0.000 1.060 222 R CB 0.292 30.642 30.300 0.082 0.000 1.237 222 R HN 0.960 nan 8.270 nan 0.000 0.484 223 G N 1.883 110.758 108.800 0.126 0.000 3.729 223 G HA2 -0.537 3.424 3.960 0.001 0.000 0.327 223 G HA3 -0.537 3.424 3.960 0.001 0.000 0.327 223 G C 0.574 175.531 174.900 0.096 0.000 1.293 223 G CA 0.950 46.118 45.100 0.113 0.000 1.011 223 G HN 0.673 nan 8.290 nan 0.000 0.673 224 E N -0.077 120.169 120.200 0.077 0.000 2.399 224 E HA 0.451 4.802 4.350 0.001 0.000 0.205 224 E C 1.387 178.032 176.600 0.075 0.000 0.906 224 E CA 1.310 57.752 56.400 0.069 0.000 0.998 224 E CB 0.015 29.745 29.700 0.050 0.000 1.002 224 E HN 0.795 nan 8.360 nan 0.000 0.501 225 Q N 0.153 119.995 119.800 0.071 0.000 2.257 225 Q HA 0.510 4.850 4.340 0.001 0.000 0.255 225 Q C -0.270 175.776 176.000 0.077 0.000 0.920 225 Q CA 0.004 55.847 55.803 0.067 0.000 0.927 225 Q CB 1.603 30.370 28.738 0.049 0.000 1.229 225 Q HN 0.461 nan 8.270 nan 0.000 0.433 226 E N 1.696 121.947 120.200 0.085 0.000 1.939 226 E HA 0.230 4.581 4.350 0.001 0.000 0.259 226 E C 0.204 176.836 176.600 0.054 0.000 1.259 226 E CA 0.064 56.512 56.400 0.080 0.000 0.971 226 E CB -0.531 29.229 29.700 0.100 0.000 1.055 226 E HN 0.626 nan 8.360 nan 0.000 0.420 227 Q N 1.407 121.241 119.800 0.057 0.000 2.275 227 Q HA 0.461 4.802 4.340 0.001 0.000 0.293 227 Q C 0.765 176.775 176.000 0.017 0.000 1.129 227 Q CA 0.491 56.315 55.803 0.035 0.000 0.971 227 Q CB -1.121 27.640 28.738 0.040 0.000 1.098 227 Q HN 1.557 nan 8.270 nan 0.000 0.386 228 Q N 0.989 120.789 119.800 0.001 0.000 2.274 228 Q HA 0.481 4.822 4.340 0.001 0.000 0.280 228 Q C 1.353 177.333 176.000 -0.033 0.000 1.047 228 Q CA 0.697 56.494 55.803 -0.010 0.000 0.907 228 Q CB 0.374 29.105 28.738 -0.011 0.000 1.171 228 Q HN 2.475 nan 8.270 nan 0.000 0.381 229 G N 1.090 109.870 108.800 -0.033 0.000 2.273 229 G HA2 -0.125 3.835 3.960 0.001 0.000 0.162 229 G HA3 -0.125 3.835 3.960 0.001 0.000 0.162 229 G C 0.458 175.328 174.900 -0.050 0.000 1.006 229 G CA -0.016 45.050 45.100 -0.057 0.000 0.704 229 G HN 1.097 nan 8.290 nan 0.000 0.487 230 T N 1.337 115.887 114.554 -0.006 0.000 2.758 230 T HA 0.340 4.690 4.350 0.001 0.000 0.281 230 T C 0.287 174.988 174.700 0.001 0.000 0.963 230 T CA 0.962 63.092 62.100 0.049 0.000 1.201 230 T CB 1.087 69.974 68.868 0.031 0.000 0.906 230 T HN 0.399 nan 8.240 nan 0.000 0.528 231 Q N 5.547 125.356 119.800 0.014 0.000 2.462 231 Q HA 0.294 4.635 4.340 0.001 0.000 0.247 231 Q C -2.291 173.688 176.000 -0.035 0.000 1.044 231 Q CA -2.134 53.654 55.803 -0.024 0.000 0.803 231 Q CB 0.988 29.703 28.738 -0.038 0.000 1.190 231 Q HN 0.326 nan 8.270 nan 0.000 0.507 232 P HA 0.189 nan 4.420 nan 0.000 0.272 232 P C -0.149 177.093 177.300 -0.097 0.000 1.240 232 P CA -0.098 62.936 63.100 -0.111 0.000 0.791 232 P CB 1.148 32.773 31.700 -0.126 0.000 0.978 233 G N 0.333 109.060 108.800 -0.122 0.000 2.702 233 G HA2 0.278 4.239 3.960 0.001 0.000 0.254 233 G HA3 0.278 4.239 3.960 0.001 0.000 0.254 233 G C -0.761 174.090 174.900 -0.083 0.000 1.380 233 G CA -0.467 44.570 45.100 -0.104 0.000 1.042 233 G HN 0.379 nan 8.290 nan 0.000 0.557 234 D N -0.301 120.063 120.400 -0.059 0.000 2.304 234 D HA 0.270 4.911 4.640 0.001 0.000 0.247 234 D C 0.039 176.329 176.300 -0.017 0.000 1.089 234 D CA -0.003 53.978 54.000 -0.031 0.000 0.910 234 D CB 1.704 42.507 40.800 0.005 0.000 1.199 234 D HN 0.057 nan 8.370 nan 0.000 0.426 235 I N 2.018 122.583 120.570 -0.009 0.000 2.406 235 I HA 0.022 4.193 4.170 0.001 0.000 0.293 235 I C 0.256 176.499 176.117 0.210 0.000 1.101 235 I CA 0.072 61.407 61.300 0.059 0.000 1.334 235 I CB -0.171 37.765 38.000 -0.107 0.000 1.421 235 I HN 0.019 nan 8.210 nan 0.000 0.513 236 L N 9.033 130.438 121.223 0.304 0.000 2.350 236 L HA 0.490 4.830 4.340 0.001 0.000 0.275 236 L C -2.049 175.130 176.870 0.515 0.000 1.099 236 L CA -1.791 53.275 54.840 0.375 0.000 0.808 236 L CB 0.707 42.956 42.059 0.318 0.000 1.149 236 L HN 0.355 nan 8.230 nan 0.000 0.442 237 P HA 0.220 nan 4.420 nan 0.000 0.286 237 P C -1.356 175.875 177.300 -0.115 0.000 1.261 237 P CA -0.610 62.401 63.100 -0.148 0.000 0.821 237 P CB 1.237 32.832 31.700 -0.175 0.000 1.013 238 N N 0.349 118.890 118.700 -0.265 0.000 2.459 238 N HA 0.309 5.049 4.740 0.001 0.000 0.288 238 N C 1.199 176.597 175.510 -0.187 0.000 1.186 238 N CA -0.584 52.363 53.050 -0.171 0.000 0.917 238 N CB 1.352 39.743 38.487 -0.161 0.000 1.219 238 N HN 0.344 nan 8.380 nan 0.000 0.525 239 A N 0.100 122.845 122.820 -0.125 0.000 2.067 239 A HA -0.147 4.173 4.320 0.001 0.000 0.219 239 A C 0.909 178.413 177.584 -0.134 0.000 1.158 239 A CA 1.424 53.395 52.037 -0.110 0.000 0.661 239 A CB -0.318 18.636 19.000 -0.077 0.000 0.801 239 A HN 0.726 nan 8.150 nan 0.000 0.452 240 D N -1.095 119.212 120.400 -0.155 0.000 2.358 240 D HA 0.097 4.737 4.640 0.001 0.000 0.224 240 D C 0.100 176.267 176.300 -0.222 0.000 1.123 240 D CA 0.366 54.269 54.000 -0.162 0.000 0.833 240 D CB -0.665 40.055 40.800 -0.134 0.000 0.946 240 D HN 0.537 nan 8.370 nan 0.000 0.505 241 E N -0.696 119.340 120.200 -0.274 0.000 2.868 241 E HA -0.181 4.170 4.350 0.001 0.000 0.278 241 E C -0.232 176.104 176.600 -0.440 0.000 1.009 241 E CA 0.946 57.132 56.400 -0.356 0.000 0.856 241 E CB -2.291 27.265 29.700 -0.240 0.000 1.428 241 E HN 0.659 nan 8.360 nan 0.000 0.423 242 T N -2.959 111.343 114.554 -0.421 0.000 2.897 242 T HA 0.600 4.951 4.350 0.001 0.000 0.278 242 T C 0.055 174.366 174.700 -0.649 0.000 0.981 242 T CA -0.677 61.204 62.100 -0.365 0.000 0.973 242 T CB 1.212 69.983 68.868 -0.162 0.000 1.092 242 T HN 0.255 nan 8.240 nan 0.000 0.543 243 W N -0.596 120.441 121.300 -0.439 0.000 2.762 243 W HA 0.669 5.329 4.660 -0.001 0.000 0.355 243 W C -1.206 175.010 176.519 -0.506 0.000 1.124 243 W CA -0.952 56.032 57.345 -0.603 0.000 1.141 243 W CB 1.354 30.249 29.460 -0.943 0.000 1.432 243 W HN 0.787 nan 8.180 nan 0.000 0.586 244 Y N 3.089 123.424 120.300 0.059 0.000 2.441 244 Y HA 0.620 5.170 4.550 -0.000 0.000 0.334 244 Y C -1.580 174.501 175.900 0.303 0.000 1.061 244 Y CA -1.867 56.378 58.100 0.242 0.000 1.032 244 Y CB 1.051 39.616 38.460 0.174 0.000 1.266 244 Y HN 0.435 nan 8.280 nan 0.000 0.441 245 L N 4.577 125.681 121.223 -0.198 0.000 2.466 245 L HA 0.823 5.163 4.340 0.001 0.000 0.258 245 L C -1.755 174.754 176.870 -0.603 0.000 0.973 245 L CA -1.067 53.526 54.840 -0.411 0.000 0.826 245 L CB 2.609 44.609 42.059 -0.098 0.000 1.372 245 L HN 0.688 nan 8.230 nan 0.000 0.409 246 R N 2.287 122.442 120.500 -0.575 0.000 2.460 246 R HA 0.828 5.169 4.340 0.001 0.000 0.303 246 R C -0.745 175.369 176.300 -0.310 0.000 0.968 246 R CA -0.538 55.250 56.100 -0.520 0.000 0.889 246 R CB 2.076 32.041 30.300 -0.558 0.000 1.123 246 R HN 0.838 nan 8.270 nan 0.000 0.455 247 A N 2.009 124.676 122.820 -0.256 0.000 2.303 247 A HA 0.496 4.816 4.320 0.001 0.000 0.320 247 A C -0.521 177.217 177.584 0.257 0.000 1.192 247 A CA -0.519 51.453 52.037 -0.109 0.000 0.821 247 A CB 1.246 20.046 19.000 -0.334 0.000 1.188 247 A HN 0.597 nan 8.150 nan 0.000 0.492 248 T N 2.377 117.056 114.554 0.208 0.000 2.824 248 T HA 0.599 4.949 4.350 0.001 0.000 0.280 248 T C -0.985 173.681 174.700 -0.056 0.000 0.995 248 T CA -0.139 62.030 62.100 0.116 0.000 1.009 248 T CB 0.980 69.839 68.868 -0.015 0.000 0.955 248 T HN 0.564 nan 8.240 nan 0.000 0.452 249 L N 2.315 123.295 121.223 -0.405 0.000 2.470 249 L HA 0.631 4.971 4.340 0.001 0.000 0.268 249 L C -0.978 175.590 176.870 -0.502 0.000 0.964 249 L CA 0.030 54.500 54.840 -0.616 0.000 0.839 249 L CB 1.558 42.862 42.059 -1.259 0.000 1.276 249 L HN 0.840 nan 8.230 nan 0.000 0.403 250 D N 4.604 124.804 120.400 -0.333 0.000 2.420 250 D HA 0.654 5.295 4.640 0.001 0.000 0.255 250 D C -0.850 175.314 176.300 -0.226 0.000 1.185 250 D CA -0.169 53.671 54.000 -0.266 0.000 0.904 250 D CB 1.373 42.068 40.800 -0.177 0.000 1.102 250 D HN 0.408 nan 8.370 nan 0.000 0.534 251 V N 0.636 120.396 119.914 -0.255 0.000 3.181 251 V HA 0.551 4.671 4.120 0.001 0.000 0.314 251 V C 0.951 176.945 176.094 -0.166 0.000 1.173 251 V CA -0.961 61.222 62.300 -0.196 0.000 1.052 251 V CB 2.053 33.751 31.823 -0.208 0.000 1.123 251 V HN 0.592 nan 8.190 nan 0.000 0.454 252 V N 1.862 121.701 119.914 -0.124 0.000 2.726 252 V HA -0.059 4.062 4.120 0.001 0.000 0.304 252 V C 1.703 177.732 176.094 -0.108 0.000 1.115 252 V CA 1.078 63.320 62.300 -0.096 0.000 1.264 252 V CB -0.095 31.685 31.823 -0.072 0.000 0.867 252 V HN 1.149 nan 8.190 nan 0.000 0.498 253 A N 4.790 127.558 122.820 -0.087 0.000 1.958 253 A HA -0.123 4.198 4.320 0.001 0.000 0.221 253 A C 2.080 179.621 177.584 -0.071 0.000 1.178 253 A CA 1.881 53.869 52.037 -0.081 0.000 0.642 253 A CB -0.798 18.175 19.000 -0.044 0.000 0.816 253 A HN 1.234 nan 8.150 nan 0.000 0.453 254 G N -0.751 108.019 108.800 -0.051 0.000 3.234 254 G HA2 0.168 4.128 3.960 0.001 0.000 0.221 254 G HA3 0.168 4.128 3.960 0.001 0.000 0.221 254 G C 0.486 175.363 174.900 -0.039 0.000 1.229 254 G CA -0.025 45.058 45.100 -0.028 0.000 0.909 254 G HN 0.542 nan 8.290 nan 0.000 0.510 255 E N 0.617 120.764 120.200 -0.087 0.000 2.349 255 E HA 0.184 4.534 4.350 0.001 0.000 0.201 255 E C 1.373 177.907 176.600 -0.110 0.000 1.087 255 E CA -0.236 56.101 56.400 -0.105 0.000 1.128 255 E CB 0.740 30.340 29.700 -0.167 0.000 1.188 255 E HN 0.339 nan 8.360 nan 0.000 0.445 256 A N 0.995 123.801 122.820 -0.023 0.000 2.412 256 A HA 0.428 4.749 4.320 0.001 0.000 0.253 256 A C 0.623 178.325 177.584 0.197 0.000 1.334 256 A CA 0.186 52.294 52.037 0.119 0.000 0.929 256 A CB 0.037 19.177 19.000 0.233 0.000 0.983 256 A HN 0.141 nan 8.150 nan 0.000 0.508 257 A N -1.913 120.977 122.820 0.118 0.000 2.485 257 A HA 0.582 4.902 4.320 0.001 0.000 0.285 257 A C 0.714 178.360 177.584 0.103 0.000 1.045 257 A CA 0.238 52.349 52.037 0.123 0.000 0.792 257 A CB 0.200 19.251 19.000 0.086 0.000 1.307 257 A HN 1.783 nan 8.150 nan 0.000 0.406 258 G N 0.969 109.855 108.800 0.144 0.000 2.339 258 G HA2 -0.134 3.827 3.960 0.001 0.000 0.209 258 G HA3 -0.134 3.827 3.960 0.001 0.000 0.209 258 G C 0.167 175.183 174.900 0.193 0.000 1.015 258 G CA -0.024 45.162 45.100 0.143 0.000 0.635 258 G HN 1.013 nan 8.290 nan 0.000 0.499 259 L N 2.569 123.900 121.223 0.180 0.000 2.367 259 L HA 0.576 4.916 4.340 0.001 0.000 0.275 259 L C 0.837 177.915 176.870 0.346 0.000 1.129 259 L CA 0.356 55.316 54.840 0.201 0.000 0.839 259 L CB 1.317 43.400 42.059 0.040 0.000 1.133 259 L HN 0.552 nan 8.230 nan 0.000 0.453 260 S N 1.916 117.810 115.700 0.324 0.000 2.661 260 S HA 0.524 4.995 4.470 0.001 0.000 0.285 260 S C -0.989 173.601 174.600 -0.017 0.000 1.138 260 S CA -0.911 57.373 58.200 0.141 0.000 0.855 260 S CB 2.021 65.164 63.200 -0.096 0.000 1.136 260 S HN 0.633 nan 8.310 nan 0.000 0.484 261 c N 1.629 120.019 118.600 -0.350 0.000 2.322 261 c HA 0.895 5.465 4.570 0.001 0.000 0.324 261 c C 0.456 174.286 174.090 -0.433 0.000 1.249 261 c CA 0.082 56.021 56.329 -0.649 0.000 1.453 261 c CB -0.352 41.550 42.510 -1.014 0.000 2.145 261 c HN 1.235 nan 8.230 nan 0.000 0.466 262 R N 4.207 124.490 120.500 -0.363 0.000 2.294 262 R HA 0.792 5.133 4.340 0.001 0.000 0.319 262 R C -1.207 174.978 176.300 -0.192 0.000 0.984 262 R CA -0.282 55.709 56.100 -0.182 0.000 0.861 262 R CB 0.997 31.307 30.300 0.017 0.000 1.104 262 R HN 0.823 nan 8.270 nan 0.000 0.451 263 V N 2.001 121.865 119.914 -0.084 0.000 2.407 263 V HA 0.751 4.872 4.120 0.001 0.000 0.291 263 V C 0.162 176.311 176.094 0.092 0.000 1.018 263 V CA -0.997 61.268 62.300 -0.058 0.000 0.842 263 V CB 1.300 33.043 31.823 -0.133 0.000 0.996 263 V HN 1.059 nan 8.190 nan 0.000 0.426 264 K N 3.216 123.751 120.400 0.225 0.000 2.307 264 K HA 0.709 5.029 4.320 0.001 0.000 0.263 264 K C -0.806 175.878 176.600 0.140 0.000 0.973 264 K CA -0.669 55.727 56.287 0.181 0.000 0.846 264 K CB 1.281 33.885 32.500 0.173 0.000 1.100 264 K HN 0.911 nan 8.250 nan 0.000 0.438 265 H N 1.039 120.104 119.070 -0.009 0.000 2.961 265 H HA 0.279 4.833 4.556 -0.002 0.000 0.371 265 H C 0.996 176.331 175.328 0.012 0.000 1.190 265 H CA 0.215 56.252 56.048 -0.017 0.000 1.138 265 H CB 2.665 32.407 29.762 -0.033 0.000 1.816 265 H HN 0.607 nan 8.280 nan 0.000 0.551 266 S N 1.757 117.081 115.700 -0.627 0.000 2.399 266 S HA -0.214 4.256 4.470 0.001 0.000 0.231 266 S C 1.998 176.526 174.600 -0.121 0.000 1.022 266 S CA 1.476 59.470 58.200 -0.343 0.000 0.983 266 S CB -0.445 62.535 63.200 -0.367 0.000 0.803 266 S HN 0.615 nan 8.310 nan 0.000 0.480 267 S N 2.934 118.660 115.700 0.044 0.000 2.368 267 S HA -0.038 4.432 4.470 0.001 0.000 0.225 267 S C 0.752 175.448 174.600 0.161 0.000 1.030 267 S CA 0.571 58.912 58.200 0.236 0.000 0.999 267 S CB -1.283 62.192 63.200 0.459 0.000 0.844 267 S HN 0.623 nan 8.310 nan 0.000 0.459 268 L N 1.403 122.723 121.223 0.163 0.000 2.278 268 L HA 0.493 4.834 4.340 0.001 0.000 0.287 268 L C 1.140 178.040 176.870 0.051 0.000 1.072 268 L CA -0.459 54.440 54.840 0.099 0.000 0.819 268 L CB 0.057 42.175 42.059 0.100 0.000 1.176 268 L HN -0.100 nan 8.230 nan 0.000 0.435 269 E N 3.184 123.406 120.200 0.037 0.000 2.284 269 E HA -0.185 4.166 4.350 0.001 0.000 0.200 269 E C 1.346 177.945 176.600 -0.002 0.000 1.008 269 E CA 1.532 57.941 56.400 0.013 0.000 0.829 269 E CB 0.047 29.756 29.700 0.015 0.000 0.744 269 E HN 1.108 nan 8.360 nan 0.000 0.491 270 G N -0.035 108.769 108.800 0.005 0.000 4.103 270 G HA2 -0.127 3.833 3.960 0.001 0.000 0.163 270 G HA3 -0.127 3.833 3.960 0.001 0.000 0.163 270 G C -0.177 174.727 174.900 0.006 0.000 0.840 270 G CA -0.604 44.491 45.100 -0.008 0.000 0.905 270 G HN 0.124 nan 8.290 nan 0.000 0.377 271 Q N 2.709 122.521 119.800 0.020 0.000 2.426 271 Q HA 0.180 4.520 4.340 0.001 0.000 0.253 271 Q C -0.774 175.248 176.000 0.035 0.000 1.313 271 Q CA 0.052 55.872 55.803 0.028 0.000 0.902 271 Q CB 0.109 28.867 28.738 0.034 0.000 1.563 271 Q HN 0.297 nan 8.270 nan 0.000 0.517 272 D N 1.932 122.351 120.400 0.031 0.000 2.443 272 D HA 0.030 4.670 4.640 0.001 0.000 0.239 272 D C 0.314 176.629 176.300 0.025 0.000 1.136 272 D CA 0.050 54.074 54.000 0.039 0.000 0.879 272 D CB 0.839 41.670 40.800 0.051 0.000 1.195 272 D HN 0.329 nan 8.370 nan 0.000 0.443 273 I N 2.414 122.991 120.570 0.013 0.000 2.452 273 I HA 0.031 4.202 4.170 0.001 0.000 0.287 273 I C 0.155 176.228 176.117 -0.072 0.000 1.079 273 I CA -0.117 61.174 61.300 -0.015 0.000 1.387 273 I CB 0.267 38.258 38.000 -0.015 0.000 1.404 273 I HN -0.040 nan 8.210 nan 0.000 0.522 274 V N 8.261 128.120 119.914 -0.092 0.000 2.444 274 V HA 0.505 4.626 4.120 0.001 0.000 0.294 274 V C -0.036 175.869 176.094 -0.314 0.000 1.022 274 V CA -0.594 61.571 62.300 -0.226 0.000 0.850 274 V CB 2.166 33.875 31.823 -0.191 0.000 0.992 274 V HN 0.449 nan 8.190 nan 0.000 0.426 275 L N 5.314 126.287 121.223 -0.417 0.000 2.409 275 L HA 0.622 4.962 4.340 0.001 0.000 0.272 275 L C -1.255 175.418 176.870 -0.328 0.000 0.980 275 L CA -0.571 54.097 54.840 -0.286 0.000 0.826 275 L CB 2.152 44.142 42.059 -0.116 0.000 1.268 275 L HN 0.547 nan 8.230 nan 0.000 0.407 276 Y N 0.204 120.565 120.300 0.101 0.000 2.419 276 Y HA 0.182 4.733 4.550 0.001 0.000 0.328 276 Y C 0.054 176.087 175.900 0.220 0.000 1.162 276 Y CA -0.594 57.610 58.100 0.173 0.000 1.174 276 Y CB 1.343 39.886 38.460 0.138 0.000 1.228 276 Y HN 0.562 nan 8.280 nan 0.000 0.473 277 W N 6.173 127.622 121.300 0.248 0.000 2.879 277 W HA -0.029 4.631 4.660 0.000 0.000 0.388 277 W C -0.100 176.530 176.519 0.185 0.000 1.315 277 W CA 0.733 58.179 57.345 0.167 0.000 1.400 277 W CB -0.694 28.858 29.460 0.152 0.000 1.537 277 W HN 0.869 nan 8.180 nan 0.000 0.554 278 H N 0.000 118.842 119.070 -0.380 0.000 2.539 278 H HA 0.000 4.557 4.556 0.001 0.000 0.296 278 H CA 0.000 55.813 56.048 -0.392 0.000 1.023 278 H CB 0.000 29.338 29.762 -0.707 0.000 1.292 278 H HN 0.000 nan 8.280 nan 0.000 0.496