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 3hkt_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTKYGDFGKA VQQPDGLAVL GIFLKVGSAK DATA SEQUENCE PGLQKVVDVL DSIKTKGKSA DFTNFDPRGL LPESLDYWTY PGSLTTPPLL DATA SEQUENCE ECVTWIVLKE PISVSSEQVL KFRKLNFNGE GEPEELMVDN WRPAQPLKNR DATA SEQUENCE QIKASFK 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.345 175.328 0.028 0.000 0.993 4 H CA 0.000 56.067 56.048 0.032 0.000 1.023 4 H CB 0.000 29.780 29.762 0.029 0.000 1.292 5 W N 1.692 123.172 121.300 0.299 0.000 2.237 5 W HA 0.557 5.253 4.660 0.060 0.000 0.335 5 W C -0.315 176.201 176.519 -0.005 0.000 1.230 5 W CA 0.134 57.530 57.345 0.084 0.000 1.253 5 W CB 0.024 29.369 29.460 -0.191 0.000 1.129 5 W HN 0.715 nan 8.180 nan 0.000 0.590 6 G N 1.038 109.974 108.800 0.227 0.000 2.791 6 G HA2 0.312 4.309 3.960 0.062 0.000 0.158 6 G HA3 0.312 4.309 3.960 0.062 0.000 0.158 6 G C -1.546 173.356 174.900 0.004 0.000 1.193 6 G CA -0.567 44.496 45.100 -0.062 0.000 1.032 6 G HN 0.460 nan 8.290 nan 0.000 0.557 7 Y N 0.866 121.176 120.300 0.017 0.000 2.626 7 Y HA 0.465 5.053 4.550 0.063 0.000 0.248 7 Y C 1.520 177.365 175.900 -0.091 0.000 1.147 7 Y CA -0.153 57.950 58.100 0.005 0.000 1.219 7 Y CB 1.130 39.588 38.460 -0.003 0.000 1.279 7 Y HN 0.635 nan 8.280 nan 0.000 0.541 8 G N -0.082 108.718 108.800 -0.000 0.000 2.557 8 G HA2 0.121 4.118 3.960 0.062 0.000 0.292 8 G HA3 0.121 4.118 3.960 0.062 0.000 0.292 8 G C 0.899 175.759 174.900 -0.067 0.000 1.237 8 G CA -0.325 44.762 45.100 -0.021 0.000 0.978 8 G HN -0.105 nan 8.290 nan 0.000 0.498 9 K N -0.574 119.746 120.400 -0.133 0.000 2.089 9 K HA -0.159 4.198 4.320 0.062 0.000 0.210 9 K C 2.035 178.410 176.600 -0.374 0.000 1.048 9 K CA 1.776 57.892 56.287 -0.287 0.000 0.926 9 K CB -0.310 31.899 32.500 -0.485 0.000 0.714 9 K HN 0.679 nan 8.250 nan 0.000 0.448 10 H N -1.165 117.823 119.070 -0.137 0.000 2.562 10 H HA 0.046 4.639 4.556 0.062 0.000 0.267 10 H C 1.007 175.927 175.328 -0.680 0.000 0.959 10 H CA 0.976 56.803 56.048 -0.369 0.000 1.204 10 H CB 0.220 29.871 29.762 -0.186 0.000 1.430 10 H HN 0.322 nan 8.280 nan 0.000 0.545 11 N N -0.090 118.468 118.700 -0.236 0.000 2.160 11 N HA 0.109 4.886 4.740 0.062 0.000 0.226 11 N C 0.732 176.370 175.510 0.213 0.000 1.256 11 N CA 0.255 53.274 53.050 -0.051 0.000 0.890 11 N CB 0.116 38.626 38.487 0.039 0.000 1.116 11 N HN 0.176 nan 8.380 nan 0.000 0.517 12 G N 1.157 110.020 108.800 0.105 0.000 2.535 12 G HA2 0.306 4.303 3.960 0.062 0.000 0.282 12 G HA3 0.306 4.303 3.960 0.062 0.000 0.282 12 G C -1.539 173.051 174.900 -0.517 0.000 1.350 12 G CA -1.238 43.862 45.100 -0.001 0.000 1.039 12 G HN -0.080 nan 8.290 nan 0.000 0.509 13 P HA -0.126 nan 4.420 nan 0.000 0.218 13 P C 1.199 178.009 177.300 -0.817 0.000 1.146 13 P CA 1.452 63.507 63.100 -1.742 0.000 0.820 13 P CB 0.146 31.166 31.700 -1.133 0.000 0.778 14 E N -2.327 117.627 120.200 -0.408 0.000 2.347 14 E HA -0.134 4.253 4.350 0.062 0.000 0.196 14 E C 1.630 178.137 176.600 -0.154 0.000 1.008 14 E CA 0.935 57.193 56.400 -0.237 0.000 0.852 14 E CB -0.937 28.613 29.700 -0.249 0.000 0.783 14 E HN 0.525 nan 8.360 nan 0.000 0.505 15 H N -1.412 117.632 119.070 -0.042 0.000 2.582 15 H HA 0.048 4.641 4.556 0.062 0.000 0.269 15 H C 0.861 176.281 175.328 0.153 0.000 0.962 15 H CA 0.373 56.460 56.048 0.065 0.000 1.230 15 H CB 0.086 29.907 29.762 0.098 0.000 1.445 15 H HN 0.228 nan 8.280 nan 0.000 0.528 16 W N 2.042 123.437 121.300 0.159 0.000 2.325 16 W HA -0.181 4.515 4.660 0.061 0.000 0.299 16 W C 2.510 179.117 176.519 0.146 0.000 1.215 16 W CA 1.479 58.920 57.345 0.160 0.000 1.244 16 W CB -1.360 28.131 29.460 0.050 0.000 1.140 16 W HN 0.572 nan 8.180 nan 0.000 0.523 17 H N -0.495 118.748 119.070 0.288 0.000 2.426 17 H HA -0.130 4.463 4.556 0.062 0.000 0.298 17 H C 1.877 177.273 175.328 0.113 0.000 1.107 17 H CA 2.123 58.275 56.048 0.173 0.000 1.298 17 H CB -0.729 29.081 29.762 0.081 0.000 1.377 17 H HN 0.065 nan 8.280 nan 0.000 0.519 18 K N -0.032 120.068 120.400 -0.501 0.000 2.026 18 K HA -0.120 4.237 4.320 0.062 0.000 0.208 18 K C 1.280 177.761 176.600 -0.199 0.000 1.048 18 K CA 1.657 57.734 56.287 -0.349 0.000 0.929 18 K CB 0.062 32.376 32.500 -0.310 0.000 0.713 18 K HN 0.361 nan 8.250 nan 0.000 0.439 19 D N -1.036 119.230 120.400 -0.223 0.000 2.333 19 D HA 0.019 4.696 4.640 0.062 0.000 0.208 19 D C -0.380 175.400 176.300 -0.866 0.000 0.984 19 D CA 0.734 54.398 54.000 -0.561 0.000 0.873 19 D CB 0.361 40.699 40.800 -0.770 0.000 0.935 19 D HN 0.040 nan 8.370 nan 0.000 0.521 20 F N -0.080 119.880 119.950 0.017 0.000 2.710 20 F HA 0.274 4.840 4.527 0.064 0.000 0.345 20 F C -1.808 174.026 175.800 0.057 0.000 1.362 20 F CA -1.865 56.140 58.000 0.008 0.000 1.175 20 F CB 1.691 40.658 39.000 -0.055 0.000 1.561 20 F HN -0.211 nan 8.300 nan 0.000 0.593 21 P HA -0.131 nan 4.420 nan 0.000 0.225 21 P C 1.894 179.274 177.300 0.134 0.000 1.148 21 P CA 1.108 64.292 63.100 0.140 0.000 0.779 21 P CB 0.624 32.373 31.700 0.082 0.000 0.780 22 I N -0.362 120.287 120.570 0.132 0.000 2.700 22 I HA -0.211 3.997 4.170 0.062 0.000 0.261 22 I C 2.061 178.246 176.117 0.114 0.000 1.219 22 I CA 0.710 62.073 61.300 0.105 0.000 1.463 22 I CB -0.253 37.800 38.000 0.088 0.000 1.092 22 I HN -0.107 nan 8.210 nan 0.000 0.452 23 A N 0.638 123.554 122.820 0.160 0.000 2.009 23 A HA -0.268 4.089 4.320 0.062 0.000 0.222 23 A C 1.944 179.592 177.584 0.107 0.000 1.175 23 A CA 1.772 53.910 52.037 0.168 0.000 0.651 23 A CB -0.450 18.710 19.000 0.267 0.000 0.815 23 A HN 0.502 nan 8.150 nan 0.000 0.459 24 K N -0.174 120.277 120.400 0.085 0.000 2.675 24 K HA 0.270 4.627 4.320 0.062 0.000 0.213 24 K C 0.872 177.497 176.600 0.040 0.000 1.074 24 K CA 0.079 56.387 56.287 0.036 0.000 1.172 24 K CB 0.433 32.935 32.500 0.003 0.000 0.927 24 K HN 0.415 nan 8.250 nan 0.000 0.471 25 G N 0.702 109.537 108.800 0.058 0.000 2.508 25 G HA2 -0.052 3.945 3.960 0.062 0.000 0.278 25 G HA3 -0.052 3.945 3.960 0.062 0.000 0.278 25 G C 0.506 175.437 174.900 0.052 0.000 1.389 25 G CA -0.292 44.840 45.100 0.054 0.000 1.050 25 G HN 0.136 nan 8.290 nan 0.000 0.522 26 E N -0.246 119.986 120.200 0.053 0.000 2.152 26 E HA -0.075 4.312 4.350 0.062 0.000 0.192 26 E C 1.080 177.726 176.600 0.077 0.000 0.983 26 E CA 0.621 57.055 56.400 0.056 0.000 0.818 26 E CB 0.094 29.824 29.700 0.049 0.000 0.758 26 E HN 0.553 nan 8.360 nan 0.000 0.467 27 R N 0.624 121.180 120.500 0.093 0.000 2.638 27 R HA 0.304 4.682 4.340 0.062 0.000 0.269 27 R C -0.336 176.062 176.300 0.164 0.000 1.393 27 R CA -0.497 55.684 56.100 0.135 0.000 1.531 27 R CB 0.373 30.749 30.300 0.126 0.000 1.327 27 R HN -0.176 nan 8.270 nan 0.000 0.709 28 Q N 0.965 120.853 119.800 0.147 0.000 2.259 28 Q HA 0.411 4.788 4.340 0.062 0.000 0.246 28 Q C -0.394 175.713 176.000 0.179 0.000 0.920 28 Q CA -0.117 55.774 55.803 0.147 0.000 0.895 28 Q CB 2.122 30.921 28.738 0.100 0.000 1.220 28 Q HN 0.356 nan 8.270 nan 0.000 0.439 29 S N 2.219 118.021 115.700 0.169 0.000 2.600 29 S HA 0.651 5.158 4.470 0.062 0.000 0.300 29 S C -2.323 172.268 174.600 -0.015 0.000 1.087 29 S CA -1.157 57.091 58.200 0.081 0.000 0.965 29 S CB 1.988 65.253 63.200 0.109 0.000 1.089 29 S HN 0.446 nan 8.310 nan 0.000 0.496 30 P HA 0.447 nan 4.420 nan 0.000 0.289 30 P C -0.814 176.334 177.300 -0.254 0.000 1.299 30 P CA -0.402 62.394 63.100 -0.506 0.000 0.766 30 P CB 0.488 31.702 31.700 -0.811 0.000 1.226 31 V N -4.261 115.491 119.914 -0.270 0.000 3.160 31 V HA 0.562 4.719 4.120 0.062 0.000 0.310 31 V C -0.794 175.214 176.094 -0.144 0.000 1.181 31 V CA -1.089 61.089 62.300 -0.204 0.000 1.047 31 V CB 1.470 33.081 31.823 -0.352 0.000 1.068 31 V HN 0.400 nan 8.190 nan 0.000 0.441 32 D N 0.804 121.121 120.400 -0.138 0.000 2.308 32 D HA 0.442 5.119 4.640 0.062 0.000 0.251 32 D C -0.427 175.758 176.300 -0.192 0.000 1.127 32 D CA -0.021 53.905 54.000 -0.124 0.000 0.876 32 D CB 0.865 41.603 40.800 -0.103 0.000 1.176 32 D HN 0.628 nan 8.370 nan 0.000 0.446 33 I N 3.292 123.723 120.570 -0.230 0.000 2.307 33 I HA 0.143 4.350 4.170 0.062 0.000 0.287 33 I C -0.114 175.783 176.117 -0.366 0.000 1.054 33 I CA -0.516 60.548 61.300 -0.393 0.000 1.218 33 I CB 1.051 38.640 38.000 -0.685 0.000 1.398 33 I HN 0.371 nan 8.210 nan 0.000 0.475 34 D N 4.219 124.465 120.400 -0.256 0.000 2.374 34 D HA 0.045 4.722 4.640 0.062 0.000 0.240 34 D C 1.571 177.765 176.300 -0.177 0.000 1.229 34 D CA -0.089 53.815 54.000 -0.160 0.000 0.895 34 D CB 0.942 41.696 40.800 -0.076 0.000 1.046 34 D HN 0.641 nan 8.370 nan 0.000 0.498 35 T N 0.901 115.323 114.554 -0.220 0.000 3.025 35 T HA -0.195 4.192 4.350 0.062 0.000 0.270 35 T C 1.153 175.715 174.700 -0.231 0.000 1.126 35 T CA 1.002 62.983 62.100 -0.199 0.000 1.105 35 T CB -0.136 68.620 68.868 -0.186 0.000 0.884 35 T HN 0.486 nan 8.240 nan 0.000 0.522 36 H N -0.268 118.813 119.070 0.018 0.000 2.652 36 H HA 0.298 4.892 4.556 0.063 0.000 0.274 36 H C 1.357 176.689 175.328 0.007 0.000 1.021 36 H CA 0.533 56.593 56.048 0.020 0.000 1.187 36 H CB 0.657 30.426 29.762 0.012 0.000 1.505 36 H HN 0.428 nan 8.280 nan 0.000 0.530 37 T N -0.310 114.288 114.554 0.073 0.000 2.990 37 T HA 0.251 4.638 4.350 0.062 0.000 0.249 37 T C 1.167 175.883 174.700 0.027 0.000 1.039 37 T CA 0.135 62.259 62.100 0.039 0.000 1.036 37 T CB 0.398 69.273 68.868 0.011 0.000 0.994 37 T HN 0.285 nan 8.240 nan 0.000 0.489 38 A N 2.109 124.940 122.820 0.019 0.000 2.477 38 A HA 0.481 4.838 4.320 0.062 0.000 0.246 38 A C 0.223 177.838 177.584 0.053 0.000 1.078 38 A CA -0.077 51.992 52.037 0.054 0.000 0.770 38 A CB 0.113 19.188 19.000 0.126 0.000 1.011 38 A HN 0.130 nan 8.150 nan 0.000 0.494 39 K N 2.546 122.977 120.400 0.051 0.000 2.263 39 K HA 0.316 4.673 4.320 0.062 0.000 0.272 39 K C -0.867 175.746 176.600 0.022 0.000 1.033 39 K CA -0.583 55.728 56.287 0.040 0.000 0.884 39 K CB 0.067 32.583 32.500 0.027 0.000 1.107 39 K HN 0.551 nan 8.250 nan 0.000 0.460 40 Y N 3.138 123.376 120.300 -0.103 0.000 2.717 40 Y HA 0.152 4.739 4.550 0.061 0.000 0.330 40 Y C -0.417 175.433 175.900 -0.084 0.000 1.217 40 Y CA 0.394 58.407 58.100 -0.145 0.000 1.506 40 Y CB 0.582 38.953 38.460 -0.149 0.000 1.268 40 Y HN 0.669 nan 8.280 nan 0.000 0.561 41 D N 8.862 128.794 120.400 -0.780 0.000 2.420 41 D HA 0.269 4.947 4.640 0.062 0.000 0.255 41 D C -2.179 173.662 176.300 -0.764 0.000 1.185 41 D CA -2.379 51.272 54.000 -0.583 0.000 0.904 41 D CB 1.399 42.042 40.800 -0.262 0.000 1.102 41 D HN 0.379 nan 8.370 nan 0.000 0.534 42 P HA -0.080 nan 4.420 nan 0.000 0.231 42 P C 0.778 177.955 177.300 -0.205 0.000 1.158 42 P CA 0.535 63.344 63.100 -0.485 0.000 0.763 42 P CB 0.170 31.763 31.700 -0.179 0.000 0.805 43 S N -1.769 113.818 115.700 -0.187 0.000 2.540 43 S HA 0.142 4.649 4.470 0.062 0.000 0.218 43 S C 0.709 175.267 174.600 -0.070 0.000 0.977 43 S CA -0.445 57.698 58.200 -0.096 0.000 0.918 43 S CB -0.809 62.345 63.200 -0.076 0.000 0.806 43 S HN 0.016 nan 8.310 nan 0.000 0.496 44 L N 3.121 124.289 121.223 -0.092 0.000 2.418 44 L HA 0.243 4.620 4.340 0.062 0.000 0.274 44 L C 0.488 177.365 176.870 0.011 0.000 1.135 44 L CA -0.319 54.511 54.840 -0.017 0.000 0.870 44 L CB 0.556 42.610 42.059 -0.008 0.000 1.154 44 L HN 0.188 nan 8.230 nan 0.000 0.462 45 K N 4.090 124.510 120.400 0.033 0.000 2.230 45 K HA 0.217 4.574 4.320 0.062 0.000 0.253 45 K C -2.253 174.389 176.600 0.069 0.000 1.008 45 K CA -1.592 54.714 56.287 0.032 0.000 0.910 45 K CB -0.257 32.251 32.500 0.013 0.000 0.994 45 K HN 0.281 nan 8.250 nan 0.000 0.495 46 P HA 0.014 nan 4.420 nan 0.000 0.269 46 P C -0.332 176.993 177.300 0.042 0.000 1.209 46 P CA -0.155 62.983 63.100 0.064 0.000 0.776 46 P CB 0.473 32.186 31.700 0.022 0.000 0.876 47 L N 1.665 122.922 121.223 0.056 0.000 2.417 47 L HA 0.262 4.640 4.340 0.062 0.000 0.268 47 L C 0.375 177.179 176.870 -0.110 0.000 1.158 47 L CA 0.158 54.948 54.840 -0.083 0.000 0.819 47 L CB 0.813 42.781 42.059 -0.150 0.000 1.112 47 L HN 0.362 nan 8.230 nan 0.000 0.458 48 S N 3.358 118.960 115.700 -0.163 0.000 2.718 48 S HA 0.453 4.960 4.470 0.062 0.000 0.294 48 S C -0.865 173.592 174.600 -0.237 0.000 1.157 48 S CA -0.630 57.473 58.200 -0.161 0.000 1.121 48 S CB 0.806 63.936 63.200 -0.118 0.000 1.015 48 S HN 0.314 nan 8.310 nan 0.000 0.479 49 V N 4.743 124.483 119.914 -0.289 0.000 2.350 49 V HA 0.491 4.648 4.120 0.062 0.000 0.276 49 V C 0.054 175.915 176.094 -0.389 0.000 1.028 49 V CA -0.578 61.434 62.300 -0.480 0.000 0.860 49 V CB 1.329 32.788 31.823 -0.607 0.000 0.990 49 V HN 0.843 nan 8.190 nan 0.000 0.453 50 S N 4.772 120.287 115.700 -0.309 0.000 2.269 50 S HA 0.414 4.921 4.470 0.062 0.000 0.194 50 S C -0.281 174.367 174.600 0.080 0.000 1.547 50 S CA -0.361 57.777 58.200 -0.103 0.000 1.186 50 S CB 0.004 63.175 63.200 -0.048 0.000 1.069 50 S HN 0.660 nan 8.310 nan 0.000 0.473 51 Y N 0.724 121.001 120.300 -0.038 0.000 2.571 51 Y HA 0.178 4.768 4.550 0.067 0.000 0.275 51 Y C 1.605 177.494 175.900 -0.019 0.000 1.179 51 Y CA -1.561 56.517 58.100 -0.037 0.000 1.242 51 Y CB -0.531 37.901 38.460 -0.047 0.000 1.126 51 Y HN 0.447 nan 8.280 nan 0.000 0.524 52 D N 0.115 120.587 120.400 0.120 0.000 2.133 52 D HA -0.169 4.508 4.640 0.062 0.000 0.195 52 D C 1.374 177.713 176.300 0.065 0.000 0.997 52 D CA 1.554 55.594 54.000 0.068 0.000 0.840 52 D CB 0.385 41.206 40.800 0.035 0.000 0.947 52 D HN 0.090 nan 8.370 nan 0.000 0.452 53 Q N -0.194 119.649 119.800 0.072 0.000 2.201 53 Q HA 0.344 4.721 4.340 0.062 0.000 0.217 53 Q C -0.450 175.603 176.000 0.088 0.000 0.860 53 Q CA -0.172 55.670 55.803 0.066 0.000 0.984 53 Q CB 0.726 29.495 28.738 0.052 0.000 1.095 53 Q HN 0.276 nan 8.270 nan 0.000 0.477 54 A N 1.188 124.070 122.820 0.103 0.000 2.524 54 A HA 0.215 4.572 4.320 0.062 0.000 0.250 54 A C 0.142 177.874 177.584 0.247 0.000 1.078 54 A CA 0.409 52.532 52.037 0.144 0.000 0.761 54 A CB 0.112 19.142 19.000 0.050 0.000 1.012 54 A HN 0.115 nan 8.150 nan 0.000 0.500 55 T N 2.921 117.669 114.554 0.323 0.000 3.042 55 T HA 0.416 4.803 4.350 0.062 0.000 0.356 55 T C 0.380 175.177 174.700 0.162 0.000 1.233 55 T CA -0.079 62.152 62.100 0.218 0.000 1.038 55 T CB 0.144 69.091 68.868 0.131 0.000 1.089 55 T HN 0.875 nan 8.240 nan 0.000 0.531 56 S N 2.938 118.608 115.700 -0.051 0.000 2.580 56 S HA 0.512 5.019 4.470 0.062 0.000 0.274 56 S C 0.764 175.223 174.600 -0.235 0.000 1.329 56 S CA -0.801 57.080 58.200 -0.532 0.000 1.036 56 S CB 0.937 63.773 63.200 -0.606 0.000 0.919 56 S HN 0.565 nan 8.310 nan 0.000 0.515 57 L N 0.632 121.717 121.223 -0.231 0.000 2.641 57 L HA 0.500 4.877 4.340 0.062 0.000 0.207 57 L C 1.155 178.001 176.870 -0.040 0.000 1.049 57 L CA -0.012 54.772 54.840 -0.094 0.000 0.866 57 L CB 0.207 42.227 42.059 -0.064 0.000 1.264 57 L HN 0.641 nan 8.230 nan 0.000 0.483 58 R N -0.052 120.417 120.500 -0.053 0.000 2.643 58 R HA 0.548 4.925 4.340 0.062 0.000 0.269 58 R C -1.923 174.329 176.300 -0.078 0.000 1.037 58 R CA -0.541 55.544 56.100 -0.024 0.000 0.894 58 R CB 2.952 33.224 30.300 -0.048 0.000 1.238 58 R HN -0.029 nan 8.270 nan 0.000 0.459 59 I N 3.960 124.456 120.570 -0.123 0.000 2.474 59 I HA 0.483 4.690 4.170 0.062 0.000 0.294 59 I C -1.645 174.387 176.117 -0.142 0.000 1.005 59 I CA -1.036 60.123 61.300 -0.234 0.000 1.113 59 I CB 1.587 39.244 38.000 -0.571 0.000 1.289 59 I HN 0.554 nan 8.210 nan 0.000 0.436 60 L N 8.052 129.229 121.223 -0.077 0.000 2.410 60 L HA 0.523 4.900 4.340 0.062 0.000 0.270 60 L C -1.209 175.673 176.870 0.021 0.000 0.983 60 L CA -0.311 54.504 54.840 -0.041 0.000 0.822 60 L CB 1.694 43.729 42.059 -0.039 0.000 1.285 60 L HN 0.590 nan 8.230 nan 0.000 0.409 61 N N 2.913 121.615 118.700 0.002 0.000 2.406 61 N HA 0.131 4.909 4.740 0.062 0.000 0.251 61 N C -0.206 175.304 175.510 -0.001 0.000 1.069 61 N CA -0.133 52.938 53.050 0.035 0.000 0.947 61 N CB 0.665 39.152 38.487 0.001 0.000 1.111 61 N HN 0.805 nan 8.380 nan 0.000 0.497 62 N N 2.945 121.649 118.700 0.006 0.000 2.276 62 N HA 0.140 4.917 4.740 0.062 0.000 0.212 62 N C 1.034 176.409 175.510 -0.225 0.000 1.127 62 N CA 0.207 53.224 53.050 -0.056 0.000 0.834 62 N CB -0.060 38.435 38.487 0.014 0.000 1.014 62 N HN 0.613 nan 8.380 nan 0.000 0.491 63 G N -0.364 108.338 108.800 -0.163 0.000 2.189 63 G HA2 -0.379 3.619 3.960 0.062 0.000 0.267 63 G HA3 -0.379 3.619 3.960 0.062 0.000 0.267 63 G C 0.576 175.323 174.900 -0.254 0.000 0.975 63 G CA 1.060 46.022 45.100 -0.230 0.000 0.644 63 G HN 0.661 nan 8.290 nan 0.000 0.537 64 H N -0.807 118.345 119.070 0.137 0.000 2.926 64 H HA 0.665 5.258 4.556 0.061 0.000 0.249 64 H C 1.262 176.714 175.328 0.206 0.000 0.963 64 H CA 0.838 57.031 56.048 0.241 0.000 1.158 64 H CB 0.739 30.599 29.762 0.163 0.000 1.445 64 H HN 0.948 nan 8.280 nan 0.000 0.452 65 A N 0.487 123.438 122.820 0.217 0.000 2.588 65 A HA 0.516 4.873 4.320 0.062 0.000 0.309 65 A C -1.837 175.878 177.584 0.219 0.000 1.173 65 A CA -0.733 51.394 52.037 0.150 0.000 0.631 65 A CB 0.378 19.363 19.000 -0.025 0.000 1.364 65 A HN 0.184 nan 8.150 nan 0.000 0.526 66 F N -0.227 119.816 119.950 0.154 0.000 2.532 66 F HA 0.779 5.341 4.527 0.059 0.000 0.321 66 F C -0.691 175.120 175.800 0.019 0.000 1.089 66 F CA -0.989 57.021 58.000 0.018 0.000 0.926 66 F CB 1.300 40.247 39.000 -0.089 0.000 1.168 66 F HN 0.450 nan 8.300 nan 0.000 0.459 67 N N 1.849 120.574 118.700 0.041 0.000 2.392 67 N HA 0.545 5.322 4.740 0.062 0.000 0.283 67 N C -1.577 173.846 175.510 -0.146 0.000 1.003 67 N CA -0.959 52.050 53.050 -0.068 0.000 0.892 67 N CB 2.477 40.932 38.487 -0.054 0.000 1.193 67 N HN 0.470 nan 8.380 nan 0.000 0.487 68 V N 2.283 121.971 119.914 -0.378 0.000 2.385 68 V HA 0.155 4.312 4.120 0.062 0.000 0.269 68 V C 0.097 175.972 176.094 -0.365 0.000 1.043 68 V CA -0.335 61.661 62.300 -0.508 0.000 0.906 68 V CB 0.510 31.746 31.823 -0.978 0.000 0.995 68 V HN 0.667 nan 8.190 nan 0.000 0.467 69 E N 4.154 124.192 120.200 -0.270 0.000 2.242 69 E HA 0.626 5.013 4.350 0.062 0.000 0.275 69 E C -1.277 175.166 176.600 -0.263 0.000 1.002 69 E CA -0.361 55.965 56.400 -0.124 0.000 0.841 69 E CB 1.629 31.277 29.700 -0.086 0.000 1.109 69 E HN 0.500 nan 8.360 nan 0.000 0.394 70 F N 0.492 120.435 119.950 -0.012 0.000 2.561 70 F HA 0.178 4.747 4.527 0.069 0.000 0.321 70 F C 0.404 176.229 175.800 0.042 0.000 1.065 70 F CA -1.068 56.946 58.000 0.023 0.000 0.934 70 F CB 1.223 40.233 39.000 0.016 0.000 1.215 70 F HN 0.282 nan 8.300 nan 0.000 0.471 71 D N 2.159 122.690 120.400 0.218 0.000 2.349 71 D HA 0.020 4.697 4.640 0.062 0.000 0.266 71 D C -0.088 176.333 176.300 0.201 0.000 1.293 71 D CA 0.291 54.391 54.000 0.167 0.000 0.926 71 D CB 0.325 41.200 40.800 0.124 0.000 1.090 71 D HN 0.549 nan 8.370 nan 0.000 0.502 72 D N 0.844 121.380 120.400 0.226 0.000 2.643 72 D HA -0.058 4.619 4.640 0.062 0.000 0.244 72 D C 1.040 177.510 176.300 0.284 0.000 1.257 72 D CA -0.267 53.895 54.000 0.269 0.000 0.831 72 D CB -0.197 40.870 40.800 0.445 0.000 1.043 72 D HN 0.166 nan 8.370 nan 0.000 0.488 73 S N -1.110 114.706 115.700 0.193 0.000 2.522 73 S HA 0.005 4.513 4.470 0.062 0.000 0.227 73 S C 0.742 175.420 174.600 0.130 0.000 0.986 73 S CA 0.159 58.457 58.200 0.164 0.000 0.929 73 S CB -0.058 63.210 63.200 0.113 0.000 0.769 73 S HN 0.322 nan 8.310 nan 0.000 0.529 74 Q N -0.236 119.626 119.800 0.103 0.000 2.687 74 Q HA 0.367 4.744 4.340 0.062 0.000 0.305 74 Q C -1.745 174.271 176.000 0.027 0.000 1.006 74 Q CA -0.992 54.847 55.803 0.060 0.000 0.763 74 Q CB 0.807 29.574 28.738 0.048 0.000 1.506 74 Q HN -0.001 nan 8.270 nan 0.000 0.459 75 D N 1.408 121.806 120.400 -0.004 0.000 2.600 75 D HA 0.076 4.753 4.640 0.062 0.000 0.226 75 D C 0.044 176.344 176.300 0.001 0.000 1.119 75 D CA 0.525 54.507 54.000 -0.030 0.000 1.051 75 D CB 0.371 41.144 40.800 -0.045 0.000 1.106 75 D HN 0.303 nan 8.370 nan 0.000 0.491 76 K N 0.420 120.833 120.400 0.021 0.000 2.035 76 K HA 0.203 4.560 4.320 0.062 0.000 0.213 76 K C 0.780 177.413 176.600 0.055 0.000 1.027 76 K CA 0.306 56.619 56.287 0.044 0.000 0.950 76 K CB 0.205 32.747 32.500 0.069 0.000 0.790 76 K HN 0.149 nan 8.250 nan 0.000 0.448 77 A N 1.827 124.681 122.820 0.056 0.000 2.269 77 A HA 0.443 4.800 4.320 0.062 0.000 0.302 77 A C -0.434 177.247 177.584 0.162 0.000 1.266 77 A CA -0.551 51.566 52.037 0.132 0.000 0.894 77 A CB 0.048 19.028 19.000 -0.034 0.000 1.147 77 A HN 0.186 nan 8.150 nan 0.000 0.537 78 V N 0.972 120.986 119.914 0.167 0.000 2.914 78 V HA 0.855 5.012 4.120 0.062 0.000 0.314 78 V C -0.931 175.168 176.094 0.008 0.000 1.084 78 V CA -1.087 61.266 62.300 0.089 0.000 0.963 78 V CB 1.695 33.515 31.823 -0.006 0.000 1.025 78 V HN 0.744 nan 8.190 nan 0.000 0.432 79 L N 3.382 124.557 121.223 -0.081 0.000 2.333 79 L HA 0.777 5.154 4.340 0.062 0.000 0.280 79 L C -0.186 176.581 176.870 -0.172 0.000 1.004 79 L CA 0.082 54.753 54.840 -0.282 0.000 0.820 79 L CB 1.152 42.803 42.059 -0.680 0.000 1.247 79 L HN 0.963 nan 8.230 nan 0.000 0.416 80 K N 2.948 123.244 120.400 -0.174 0.000 2.469 80 K HA 0.887 5.244 4.320 0.062 0.000 0.268 80 K C -0.222 176.297 176.600 -0.135 0.000 1.027 80 K CA -0.699 55.524 56.287 -0.107 0.000 0.893 80 K CB 1.613 34.076 32.500 -0.063 0.000 1.460 80 K HN 0.785 nan 8.250 nan 0.000 0.449 81 G N -0.125 108.622 108.800 -0.089 0.000 2.645 81 G HA2 0.064 4.061 3.960 0.062 0.000 0.239 81 G HA3 0.064 4.061 3.960 0.062 0.000 0.239 81 G C 0.503 175.346 174.900 -0.096 0.000 1.331 81 G CA 0.126 45.182 45.100 -0.073 0.000 0.890 81 G HN 1.330 nan 8.290 nan 0.000 0.572 82 G N -0.741 108.038 108.800 -0.036 0.000 2.622 82 G HA2 -0.088 3.909 3.960 0.062 0.000 0.307 82 G HA3 -0.088 3.909 3.960 0.062 0.000 0.307 82 G C -0.281 174.638 174.900 0.031 0.000 1.226 82 G CA 1.787 46.907 45.100 0.033 0.000 0.997 82 G HN 1.611 nan 8.290 nan 0.000 0.551 83 P HA 0.257 nan 4.420 nan 0.000 0.255 83 P C 0.655 177.932 177.300 -0.039 0.000 1.248 83 P CA 0.342 63.444 63.100 0.004 0.000 0.807 83 P CB 0.023 31.736 31.700 0.022 0.000 1.150 84 L N 0.192 121.363 121.223 -0.086 0.000 2.357 84 L HA 0.403 4.780 4.340 0.062 0.000 0.273 84 L C 0.569 177.463 176.870 0.040 0.000 1.080 84 L CA -0.504 54.302 54.840 -0.056 0.000 0.803 84 L CB 0.550 42.495 42.059 -0.190 0.000 1.174 84 L HN -0.212 nan 8.230 nan 0.000 0.443 85 D N 1.379 121.852 120.400 0.123 0.000 2.233 85 D HA 0.489 5.166 4.640 0.062 0.000 0.240 85 D C 0.413 176.767 176.300 0.089 0.000 1.074 85 D CA 0.845 54.894 54.000 0.080 0.000 0.838 85 D CB 1.779 42.613 40.800 0.058 0.000 1.124 85 D HN 0.713 nan 8.370 nan 0.000 0.475 86 G N 3.086 111.899 108.800 0.022 0.000 2.598 86 G HA2 -0.194 3.803 3.960 0.062 0.000 0.244 86 G HA3 -0.194 3.803 3.960 0.062 0.000 0.244 86 G C -0.445 174.458 174.900 0.005 0.000 1.302 86 G CA -0.119 44.960 45.100 -0.036 0.000 0.903 86 G HN 0.558 nan 8.290 nan 0.000 0.575 87 T N 0.425 114.918 114.554 -0.101 0.000 2.829 87 T HA 0.625 5.012 4.350 0.062 0.000 0.280 87 T C -1.230 173.366 174.700 -0.174 0.000 0.999 87 T CA -0.130 61.927 62.100 -0.071 0.000 0.983 87 T CB 1.619 70.414 68.868 -0.122 0.000 0.968 87 T HN 0.541 nan 8.240 nan 0.000 0.446 88 Y N 1.335 121.528 120.300 -0.179 0.000 2.331 88 Y HA 0.498 5.085 4.550 0.061 0.000 0.334 88 Y C 0.539 176.324 175.900 -0.192 0.000 0.960 88 Y CA -1.107 56.881 58.100 -0.186 0.000 1.130 88 Y CB 1.401 39.790 38.460 -0.119 0.000 1.164 88 Y HN 0.415 nan 8.280 nan 0.000 0.458 89 R N 3.135 123.440 120.500 -0.324 0.000 2.297 89 R HA 0.415 4.792 4.340 0.062 0.000 0.308 89 R C -0.898 175.302 176.300 -0.167 0.000 1.029 89 R CA -0.971 54.913 56.100 -0.360 0.000 0.929 89 R CB 0.702 30.527 30.300 -0.793 0.000 1.046 89 R HN 0.728 nan 8.270 nan 0.000 0.461 90 L N 5.511 126.727 121.223 -0.013 0.000 2.455 90 L HA 0.119 4.496 4.340 0.062 0.000 0.272 90 L C 0.422 177.263 176.870 -0.048 0.000 1.174 90 L CA 0.843 55.571 54.840 -0.186 0.000 0.869 90 L CB 0.765 42.579 42.059 -0.408 0.000 1.130 90 L HN 0.860 nan 8.230 nan 0.000 0.474 91 I N 2.237 122.828 120.570 0.036 0.000 4.124 91 I HA 0.225 4.432 4.170 0.062 0.000 0.311 91 I C -0.566 175.667 176.117 0.193 0.000 1.259 91 I CA -0.004 61.414 61.300 0.197 0.000 1.315 91 I CB 0.292 38.468 38.000 0.294 0.000 1.223 91 I HN 0.894 nan 8.210 nan 0.000 0.441 92 Q N 0.636 120.510 119.800 0.123 0.000 2.666 92 Q HA 0.353 4.730 4.340 0.062 0.000 0.276 92 Q C -1.354 174.739 176.000 0.154 0.000 0.952 92 Q CA -0.820 55.087 55.803 0.174 0.000 0.850 92 Q CB 1.100 29.874 28.738 0.060 0.000 1.512 92 Q HN 0.165 nan 8.270 nan 0.000 0.395 93 F N -0.781 119.272 119.950 0.171 0.000 2.611 93 F HA 0.955 5.500 4.527 0.029 0.000 0.324 93 F C -0.558 175.218 175.800 -0.039 0.000 1.061 93 F CA -0.584 57.408 58.000 -0.015 0.000 0.954 93 F CB 1.880 40.833 39.000 -0.078 0.000 1.301 93 F HN 0.896 nan 8.300 nan 0.000 0.482 94 H N -0.996 118.097 119.070 0.038 0.000 2.918 94 H HA 0.576 5.168 4.556 0.060 0.000 0.303 94 H C -2.299 172.794 175.328 -0.393 0.000 1.380 94 H CA -1.151 54.762 56.048 -0.226 0.000 1.134 94 H CB 1.455 31.108 29.762 -0.182 0.000 1.842 94 H HN 0.660 nan 8.280 nan 0.000 0.533 95 F N -0.097 119.808 119.950 -0.076 0.000 2.598 95 F HA 0.518 5.074 4.527 0.047 0.000 0.327 95 F C 0.186 176.029 175.800 0.072 0.000 1.057 95 F CA -0.658 57.409 58.000 0.112 0.000 0.957 95 F CB 1.867 41.055 39.000 0.313 0.000 1.278 95 F HN 0.403 nan 8.300 nan 0.000 0.484 96 H N -0.014 119.426 119.070 0.616 0.000 2.679 96 H HA 0.386 4.981 4.556 0.065 0.000 0.360 96 H C -1.485 174.183 175.328 0.566 0.000 1.105 96 H CA -0.951 55.333 56.048 0.393 0.000 1.196 96 H CB 2.254 32.204 29.762 0.312 0.000 1.636 96 H HN 0.829 nan 8.280 nan 0.000 0.531 97 W N 1.342 122.905 121.300 0.438 0.000 2.988 97 W HA 0.670 5.374 4.660 0.073 0.000 0.355 97 W C -0.998 175.728 176.519 0.344 0.000 1.233 97 W CA -1.282 56.266 57.345 0.339 0.000 1.176 97 W CB 0.536 30.217 29.460 0.368 0.000 1.477 97 W HN 0.722 nan 8.180 nan 0.000 0.582 98 G N -0.312 108.772 108.800 0.475 0.000 2.735 98 G HA2 0.443 4.440 3.960 0.062 0.000 0.301 98 G HA3 0.443 4.440 3.960 0.062 0.000 0.301 98 G C 0.138 175.258 174.900 0.367 0.000 1.279 98 G CA -0.448 44.877 45.100 0.375 0.000 1.019 98 G HN 0.945 nan 8.290 nan 0.000 0.497 99 S N -1.436 114.438 115.700 0.290 0.000 2.527 99 S HA 0.295 4.802 4.470 0.062 0.000 0.222 99 S C 0.614 175.317 174.600 0.172 0.000 0.985 99 S CA 0.180 58.515 58.200 0.225 0.000 0.921 99 S CB -0.325 62.988 63.200 0.190 0.000 0.772 99 S HN 0.323 nan 8.310 nan 0.000 0.529 100 L N 0.269 121.587 121.223 0.158 0.000 2.409 100 L HA 0.466 4.843 4.340 0.062 0.000 0.255 100 L C -0.131 176.789 176.870 0.083 0.000 1.027 100 L CA -0.910 53.991 54.840 0.102 0.000 0.834 100 L CB 1.333 43.441 42.059 0.082 0.000 1.426 100 L HN -0.223 nan 8.230 nan 0.000 0.411 101 D N 0.855 121.284 120.400 0.048 0.000 2.219 101 D HA -0.087 4.590 4.640 0.062 0.000 0.205 101 D C 1.738 178.039 176.300 0.001 0.000 0.970 101 D CA 1.440 55.457 54.000 0.029 0.000 0.851 101 D CB 0.016 40.824 40.800 0.013 0.000 0.943 101 D HN 0.830 nan 8.370 nan 0.000 0.488 102 G N 0.207 109.001 108.800 -0.011 0.000 2.776 102 G HA2 -0.074 3.923 3.960 0.062 0.000 0.209 102 G HA3 -0.074 3.923 3.960 0.062 0.000 0.209 102 G C 0.527 175.369 174.900 -0.096 0.000 1.145 102 G CA 0.125 45.192 45.100 -0.055 0.000 0.791 102 G HN 0.392 nan 8.290 nan 0.000 0.530 103 Q N -3.325 116.423 119.800 -0.087 0.000 2.462 103 Q HA 0.621 4.998 4.340 0.062 0.000 0.285 103 Q C 0.099 175.940 176.000 -0.264 0.000 1.035 103 Q CA -0.570 55.087 55.803 -0.242 0.000 0.799 103 Q CB 1.783 30.447 28.738 -0.123 0.000 1.452 103 Q HN 0.309 nan 8.270 nan 0.000 0.404 104 G N 0.577 108.943 108.800 -0.723 0.000 3.110 104 G HA2 -0.173 3.824 3.960 0.062 0.000 0.205 104 G HA3 -0.173 3.824 3.960 0.062 0.000 0.205 104 G C 0.119 174.823 174.900 -0.327 0.000 1.019 104 G CA 0.070 44.870 45.100 -0.499 0.000 0.826 104 G HN 1.107 nan 8.290 nan 0.000 0.481 105 S N 0.407 115.984 115.700 -0.205 0.000 2.603 105 S HA 0.591 5.098 4.470 0.062 0.000 0.268 105 S C 0.933 175.539 174.600 0.010 0.000 1.317 105 S CA 0.696 58.965 58.200 0.115 0.000 1.012 105 S CB 1.925 65.337 63.200 0.353 0.000 0.926 105 S HN 0.374 nan 8.310 nan 0.000 0.539 106 E N 0.902 121.213 120.200 0.185 0.000 2.057 106 E HA 0.034 4.422 4.350 0.062 0.000 0.191 106 E C -0.066 176.523 176.600 -0.018 0.000 0.959 106 E CA 0.430 56.892 56.400 0.104 0.000 0.828 106 E CB -0.365 29.343 29.700 0.012 0.000 0.800 106 E HN 0.801 nan 8.360 nan 0.000 0.460 107 H N 1.021 120.194 119.070 0.171 0.000 2.852 107 H HA 0.088 4.681 4.556 0.061 0.000 0.362 107 H C 0.116 175.587 175.328 0.238 0.000 1.122 107 H CA 0.621 56.773 56.048 0.173 0.000 1.419 107 H CB 0.626 30.515 29.762 0.213 0.000 1.401 107 H HN 0.066 nan 8.280 nan 0.000 0.609 108 T N -1.036 113.622 114.554 0.173 0.000 2.907 108 T HA 0.598 4.985 4.350 0.062 0.000 0.292 108 T C -0.759 173.903 174.700 -0.064 0.000 1.043 108 T CA -1.069 61.034 62.100 0.004 0.000 1.003 108 T CB 1.257 70.085 68.868 -0.067 0.000 1.084 108 T HN 0.283 nan 8.240 nan 0.000 0.483 109 V N 2.525 122.345 119.914 -0.157 0.000 2.334 109 V HA 0.339 4.496 4.120 0.062 0.000 0.281 109 V C -0.365 175.634 176.094 -0.159 0.000 1.016 109 V CA -0.697 61.491 62.300 -0.187 0.000 0.832 109 V CB 0.665 32.417 31.823 -0.119 0.000 0.999 109 V HN 1.109 nan 8.190 nan 0.000 0.439 110 D N 5.070 125.380 120.400 -0.150 0.000 2.686 110 D HA -0.186 4.491 4.640 0.062 0.000 0.235 110 D C 1.098 177.342 176.300 -0.093 0.000 1.160 110 D CA 0.927 54.871 54.000 -0.093 0.000 0.645 110 D CB -0.426 40.346 40.800 -0.046 0.000 1.039 110 D HN 0.844 nan 8.370 nan 0.000 0.423 111 K N -2.686 117.651 120.400 -0.105 0.000 3.584 111 K HA -0.267 4.090 4.320 0.062 0.000 0.300 111 K C 0.609 177.126 176.600 -0.139 0.000 1.285 111 K CA 1.372 57.599 56.287 -0.100 0.000 1.008 111 K CB -1.321 31.136 32.500 -0.071 0.000 1.271 111 K HN 0.588 nan 8.250 nan 0.000 0.447 112 K N 2.826 123.112 120.400 -0.190 0.000 2.412 112 K HA 0.066 4.424 4.320 0.062 0.000 0.284 112 K C -0.452 175.938 176.600 -0.351 0.000 1.046 112 K CA 0.224 56.335 56.287 -0.293 0.000 0.999 112 K CB 0.388 32.657 32.500 -0.385 0.000 0.941 112 K HN 0.010 nan 8.250 nan 0.000 0.474 113 K N 4.164 124.374 120.400 -0.317 0.000 2.258 113 K HA 0.115 4.473 4.320 0.062 0.000 0.284 113 K C -0.648 175.744 176.600 -0.346 0.000 1.051 113 K CA -0.410 55.695 56.287 -0.302 0.000 0.923 113 K CB 0.558 32.868 32.500 -0.315 0.000 1.046 113 K HN 0.371 nan 8.250 nan 0.000 0.474 114 Y N 0.317 120.492 120.300 -0.207 0.000 2.340 114 Y HA 0.130 4.718 4.550 0.063 0.000 0.327 114 Y C 1.562 177.432 175.900 -0.050 0.000 1.321 114 Y CA -0.034 57.999 58.100 -0.111 0.000 1.433 114 Y CB 0.850 39.276 38.460 -0.058 0.000 1.373 114 Y HN 0.719 nan 8.280 nan 0.000 0.538 115 A N 0.762 123.704 122.820 0.203 0.000 1.968 115 A HA 0.383 4.740 4.320 0.062 0.000 0.217 115 A C 0.732 178.445 177.584 0.215 0.000 1.169 115 A CA 1.508 53.629 52.037 0.140 0.000 0.638 115 A CB -0.518 18.547 19.000 0.109 0.000 0.812 115 A HN 0.728 nan 8.150 nan 0.000 0.446 116 A N -1.569 121.429 122.820 0.297 0.000 2.601 116 A HA 0.650 5.007 4.320 0.062 0.000 0.291 116 A C -1.049 176.795 177.584 0.433 0.000 1.075 116 A CA -0.325 51.959 52.037 0.412 0.000 0.671 116 A CB 0.791 20.054 19.000 0.437 0.000 1.277 116 A HN 0.200 nan 8.150 nan 0.000 0.417 117 E N 0.446 120.923 120.200 0.462 0.000 2.263 117 E HA 0.493 4.880 4.350 0.062 0.000 0.268 117 E C -1.808 174.893 176.600 0.168 0.000 0.884 117 E CA -0.677 55.906 56.400 0.305 0.000 0.766 117 E CB 1.612 31.464 29.700 0.254 0.000 1.196 117 E HN 0.723 nan 8.360 nan 0.000 0.416 118 L N 4.789 126.044 121.223 0.053 0.000 2.305 118 L HA 0.362 4.740 4.340 0.062 0.000 0.281 118 L C -1.367 175.400 176.870 -0.172 0.000 1.085 118 L CA 0.121 54.787 54.840 -0.291 0.000 0.813 118 L CB 0.691 42.573 42.059 -0.294 0.000 1.157 118 L HN 0.606 nan 8.230 nan 0.000 0.436 119 H N 5.348 124.258 119.070 -0.267 0.000 2.589 119 H HA 0.499 5.092 4.556 0.062 0.000 0.335 119 H C -1.047 174.154 175.328 -0.211 0.000 1.019 119 H CA -0.849 55.096 56.048 -0.171 0.000 1.213 119 H CB 1.465 31.147 29.762 -0.133 0.000 1.472 119 H HN 0.506 nan 8.280 nan 0.000 0.508 120 L N 4.374 125.643 121.223 0.076 0.000 2.280 120 L HA 0.326 4.703 4.340 0.062 0.000 0.287 120 L C -0.596 176.228 176.870 -0.076 0.000 1.023 120 L CA -0.745 54.112 54.840 0.028 0.000 0.819 120 L CB 1.376 43.512 42.059 0.129 0.000 1.212 120 L HN 0.373 nan 8.230 nan 0.000 0.420 121 V N 2.834 122.646 119.914 -0.169 0.000 2.394 121 V HA 0.395 4.552 4.120 0.062 0.000 0.282 121 V C -0.665 175.310 176.094 -0.198 0.000 1.031 121 V CA -0.672 61.594 62.300 -0.056 0.000 0.881 121 V CB 1.079 32.989 31.823 0.144 0.000 0.982 121 V HN 0.638 nan 8.190 nan 0.000 0.451 122 H N 3.593 122.752 119.070 0.149 0.000 2.637 122 H HA 0.592 5.186 4.556 0.063 0.000 0.363 122 H C -0.742 174.807 175.328 0.368 0.000 1.131 122 H CA -0.699 55.464 56.048 0.191 0.000 1.183 122 H CB 1.415 31.236 29.762 0.099 0.000 1.637 122 H HN 0.779 nan 8.280 nan 0.000 0.531 123 W N 1.552 123.078 121.300 0.376 0.000 2.606 123 W HA 0.424 5.119 4.660 0.059 0.000 0.332 123 W C -0.587 175.974 176.519 0.071 0.000 1.052 123 W CA -0.953 56.550 57.345 0.263 0.000 1.223 123 W CB 0.789 30.388 29.460 0.232 0.000 1.383 123 W HN 0.464 nan 8.180 nan 0.000 0.524 124 N N 2.568 121.267 118.700 -0.001 0.000 2.427 124 N HA -0.070 4.707 4.740 0.062 0.000 0.269 124 N C 1.541 176.970 175.510 -0.134 0.000 1.235 124 N CA 0.836 53.546 53.050 -0.566 0.000 0.934 124 N CB 1.129 39.340 38.487 -0.460 0.000 1.121 124 N HN 0.548 nan 8.380 nan 0.000 0.480 125 T N 1.339 115.668 114.554 -0.375 0.000 2.929 125 T HA -0.203 4.184 4.350 0.062 0.000 0.271 125 T C 1.582 176.217 174.700 -0.108 0.000 1.085 125 T CA 1.295 63.262 62.100 -0.222 0.000 1.125 125 T CB -0.152 68.518 68.868 -0.330 0.000 0.874 125 T HN 0.709 nan 8.240 nan 0.000 0.494 126 K N -0.042 120.169 120.400 -0.315 0.000 2.360 126 K HA -0.160 4.197 4.320 0.062 0.000 0.201 126 K C 0.943 177.291 176.600 -0.420 0.000 1.046 126 K CA 1.202 57.241 56.287 -0.413 0.000 0.940 126 K CB -0.477 31.675 32.500 -0.580 0.000 0.748 126 K HN 0.477 nan 8.250 nan 0.000 0.465 127 Y N -0.049 120.293 120.300 0.070 0.000 2.458 127 Y HA 0.273 4.859 4.550 0.061 0.000 0.256 127 Y C 1.850 177.809 175.900 0.098 0.000 1.159 127 Y CA 0.000 58.143 58.100 0.070 0.000 1.261 127 Y CB 0.744 39.227 38.460 0.038 0.000 1.119 127 Y HN 0.357 nan 8.280 nan 0.000 0.524 128 G N 0.688 109.679 108.800 0.318 0.000 2.550 128 G HA2 -0.355 3.643 3.960 0.062 0.000 0.233 128 G HA3 -0.355 3.643 3.960 0.062 0.000 0.233 128 G C -0.018 174.951 174.900 0.114 0.000 1.170 128 G CA 0.725 45.973 45.100 0.247 0.000 0.693 128 G HN 0.520 nan 8.290 nan 0.000 0.512 129 D N -2.034 118.256 120.400 -0.182 0.000 2.596 129 D HA 0.593 5.270 4.640 0.062 0.000 0.262 129 D C 0.615 176.410 176.300 -0.843 0.000 1.210 129 D CA -0.383 53.192 54.000 -0.709 0.000 0.873 129 D CB 0.102 40.707 40.800 -0.325 0.000 1.408 129 D HN 0.210 nan 8.370 nan 0.000 0.441 130 F N 0.812 120.053 119.950 -1.182 0.000 2.134 130 F HA 0.073 4.639 4.527 0.066 0.000 0.299 130 F C 2.179 177.779 175.800 -0.332 0.000 1.097 130 F CA 2.345 59.887 58.000 -0.764 0.000 1.264 130 F CB -0.390 38.232 39.000 -0.629 0.000 1.001 130 F HN 0.518 nan 8.300 nan 0.000 0.479 131 G N 0.361 109.063 108.800 -0.163 0.000 2.442 131 G HA2 -0.235 3.762 3.960 0.062 0.000 0.219 131 G HA3 -0.235 3.762 3.960 0.062 0.000 0.219 131 G C 1.746 176.514 174.900 -0.220 0.000 1.141 131 G CA 0.701 45.718 45.100 -0.139 0.000 0.763 131 G HN 0.183 nan 8.290 nan 0.000 0.554 132 K N 0.793 121.068 120.400 -0.208 0.000 2.103 132 K HA 0.176 4.534 4.320 0.062 0.000 0.204 132 K C 2.837 179.264 176.600 -0.289 0.000 1.052 132 K CA 1.008 57.184 56.287 -0.185 0.000 0.945 132 K CB -0.631 31.821 32.500 -0.080 0.000 0.722 132 K HN 0.256 nan 8.250 nan 0.000 0.443 133 A N 1.519 124.170 122.820 -0.283 0.000 1.969 133 A HA -0.112 4.245 4.320 0.062 0.000 0.218 133 A C 2.243 179.595 177.584 -0.387 0.000 1.169 133 A CA 1.663 53.520 52.037 -0.299 0.000 0.635 133 A CB -0.779 18.249 19.000 0.048 0.000 0.810 133 A HN 0.150 nan 8.150 nan 0.000 0.445 134 V N -2.443 117.179 119.914 -0.487 0.000 3.026 134 V HA -0.219 3.938 4.120 0.062 0.000 0.265 134 V C 1.542 177.476 176.094 -0.267 0.000 1.121 134 V CA 2.125 64.181 62.300 -0.406 0.000 1.142 134 V CB -1.072 30.472 31.823 -0.465 0.000 0.730 134 V HN 0.644 nan 8.190 nan 0.000 0.503 135 Q N 0.061 119.691 119.800 -0.283 0.000 2.280 135 Q HA 0.219 4.597 4.340 0.062 0.000 0.201 135 Q C -0.047 175.802 176.000 -0.252 0.000 0.890 135 Q CA 0.035 55.704 55.803 -0.223 0.000 0.947 135 Q CB 0.338 28.959 28.738 -0.195 0.000 1.081 135 Q HN 0.689 nan 8.270 nan 0.000 0.502 136 Q N 0.140 119.742 119.800 -0.331 0.000 2.345 136 Q HA 0.227 4.604 4.340 0.062 0.000 0.268 136 Q C -2.007 173.895 176.000 -0.162 0.000 1.054 136 Q CA -2.225 53.381 55.803 -0.328 0.000 0.835 136 Q CB 1.305 29.604 28.738 -0.730 0.000 1.339 136 Q HN -0.102 nan 8.270 nan 0.000 0.447 137 P HA -0.145 nan 4.420 nan 0.000 0.220 137 P C 0.102 177.416 177.300 0.023 0.000 1.148 137 P CA 1.339 64.430 63.100 -0.015 0.000 0.803 137 P CB 0.329 32.035 31.700 0.010 0.000 0.782 138 D N -1.159 119.286 120.400 0.074 0.000 2.615 138 D HA 0.151 4.828 4.640 0.062 0.000 0.236 138 D C 1.608 178.069 176.300 0.268 0.000 1.233 138 D CA -0.486 53.618 54.000 0.173 0.000 0.829 138 D CB -0.943 39.982 40.800 0.208 0.000 1.024 138 D HN 0.034 nan 8.370 nan 0.000 0.490 139 G N 0.113 108.985 108.800 0.119 0.000 2.408 139 G HA2 0.114 4.111 3.960 0.062 0.000 0.215 139 G HA3 0.114 4.111 3.960 0.062 0.000 0.215 139 G C 0.601 175.646 174.900 0.242 0.000 1.156 139 G CA 0.216 45.381 45.100 0.108 0.000 0.793 139 G HN 0.296 nan 8.290 nan 0.000 0.535 140 L N -0.111 121.234 121.223 0.203 0.000 2.341 140 L HA 0.740 5.117 4.340 0.062 0.000 0.267 140 L C -0.651 176.261 176.870 0.069 0.000 1.009 140 L CA -1.127 53.843 54.840 0.216 0.000 0.819 140 L CB 2.452 44.535 42.059 0.040 0.000 1.323 140 L HN 0.041 nan 8.230 nan 0.000 0.425 141 A N 2.188 124.991 122.820 -0.028 0.000 2.335 141 A HA 0.756 5.113 4.320 0.062 0.000 0.304 141 A C -1.049 176.405 177.584 -0.217 0.000 1.118 141 A CA -0.453 51.353 52.037 -0.385 0.000 0.757 141 A CB 1.527 19.998 19.000 -0.880 0.000 1.188 141 A HN 0.351 nan 8.150 nan 0.000 0.460 142 V N 3.259 122.899 119.914 -0.457 0.000 2.448 142 V HA 0.363 4.520 4.120 0.062 0.000 0.295 142 V C -0.537 175.427 176.094 -0.217 0.000 1.025 142 V CA -0.550 61.511 62.300 -0.398 0.000 0.859 142 V CB 1.450 32.678 31.823 -0.993 0.000 0.988 142 V HN 0.804 nan 8.190 nan 0.000 0.431 143 L N 5.205 126.444 121.223 0.027 0.000 2.295 143 L HA 0.699 5.076 4.340 0.062 0.000 0.288 143 L C 0.704 177.668 176.870 0.156 0.000 1.079 143 L CA 0.379 55.252 54.840 0.054 0.000 0.830 143 L CB 0.486 42.596 42.059 0.085 0.000 1.200 143 L HN 0.732 nan 8.230 nan 0.000 0.438 144 G N 6.539 115.469 108.800 0.218 0.000 2.325 144 G HA2 0.575 4.572 3.960 0.062 0.000 0.298 144 G HA3 0.575 4.572 3.960 0.062 0.000 0.298 144 G C -0.683 174.187 174.900 -0.050 0.000 1.134 144 G CA -0.413 44.838 45.100 0.252 0.000 0.876 144 G HN 0.595 nan 8.290 nan 0.000 0.452 145 I N 1.911 122.430 120.570 -0.084 0.000 2.466 145 I HA 0.314 4.521 4.170 0.062 0.000 0.289 145 I C -0.743 175.279 176.117 -0.159 0.000 1.026 145 I CA -0.699 60.513 61.300 -0.147 0.000 1.078 145 I CB 1.975 39.958 38.000 -0.029 0.000 1.249 145 I HN 0.241 nan 8.210 nan 0.000 0.429 146 F N 5.899 125.814 119.950 -0.057 0.000 2.389 146 F HA 0.407 4.971 4.527 0.062 0.000 0.337 146 F C -0.046 175.676 175.800 -0.131 0.000 1.112 146 F CA -0.407 57.465 58.000 -0.213 0.000 1.192 146 F CB 0.625 39.111 39.000 -0.857 0.000 1.185 146 F HN 0.153 nan 8.300 nan 0.000 0.552 147 L N 3.025 124.378 121.223 0.218 0.000 2.333 147 L HA 0.452 4.829 4.340 0.062 0.000 0.280 147 L C -0.323 176.688 176.870 0.236 0.000 1.004 147 L CA -0.695 54.262 54.840 0.194 0.000 0.820 147 L CB 1.724 43.913 42.059 0.217 0.000 1.247 147 L HN 0.619 nan 8.230 nan 0.000 0.416 148 K N 1.784 122.306 120.400 0.204 0.000 2.306 148 K HA 0.854 5.211 4.320 0.062 0.000 0.236 148 K C -1.178 175.478 176.600 0.094 0.000 1.013 148 K CA -0.952 55.459 56.287 0.207 0.000 0.857 148 K CB 1.951 34.606 32.500 0.259 0.000 1.214 148 K HN 0.152 nan 8.250 nan 0.000 0.449 149 V N 0.978 120.927 119.914 0.058 0.000 2.439 149 V HA 0.593 4.750 4.120 0.062 0.000 0.282 149 V C 0.378 176.481 176.094 0.015 0.000 1.039 149 V CA 0.607 62.915 62.300 0.014 0.000 0.913 149 V CB 0.697 32.516 31.823 -0.006 0.000 0.983 149 V HN 1.100 nan 8.190 nan 0.000 0.460 150 G N 3.506 112.309 108.800 0.005 0.000 2.825 150 G HA2 0.275 4.272 3.960 0.062 0.000 0.100 150 G HA3 0.275 4.272 3.960 0.062 0.000 0.100 150 G C -0.230 174.670 174.900 0.000 0.000 1.195 150 G CA 0.289 45.393 45.100 0.008 0.000 1.317 150 G HN 0.781 nan 8.290 nan 0.000 0.632 151 S N 0.377 116.080 115.700 0.006 0.000 2.632 151 S HA 0.713 5.220 4.470 0.062 0.000 0.267 151 S C 0.492 175.093 174.600 0.001 0.000 1.276 151 S CA 0.288 58.490 58.200 0.003 0.000 0.998 151 S CB 1.476 64.681 63.200 0.008 0.000 0.953 151 S HN 1.728 nan 8.310 nan 0.000 0.547 152 A N 0.756 123.576 122.820 -0.001 0.000 2.407 152 A HA 0.480 4.837 4.320 0.062 0.000 0.248 152 A C 0.196 177.790 177.584 0.016 0.000 1.082 152 A CA -0.408 51.629 52.037 -0.001 0.000 0.785 152 A CB -0.071 18.929 19.000 -0.001 0.000 1.020 152 A HN 0.694 nan 8.150 nan 0.000 0.489 153 K N 2.631 123.046 120.400 0.024 0.000 2.268 153 K HA 0.434 4.791 4.320 0.062 0.000 0.276 153 K C -2.250 174.393 176.600 0.072 0.000 1.080 153 K CA -2.179 54.140 56.287 0.053 0.000 0.910 153 K CB 0.988 33.532 32.500 0.074 0.000 1.163 153 K HN 0.295 nan 8.250 nan 0.000 0.465 154 P HA -0.027 nan 4.420 nan 0.000 0.221 154 P C 0.844 178.215 177.300 0.118 0.000 1.150 154 P CA 0.749 63.893 63.100 0.075 0.000 0.800 154 P CB 0.355 32.087 31.700 0.053 0.000 0.787 155 G N -0.546 108.331 108.800 0.129 0.000 2.598 155 G HA2 -0.151 3.846 3.960 0.062 0.000 0.215 155 G HA3 -0.151 3.846 3.960 0.062 0.000 0.215 155 G C 1.242 176.352 174.900 0.350 0.000 1.131 155 G CA 0.121 45.327 45.100 0.177 0.000 0.785 155 G HN 0.214 nan 8.290 nan 0.000 0.539 156 L N -0.132 121.267 121.223 0.293 0.000 2.446 156 L HA 0.271 4.648 4.340 0.062 0.000 0.219 156 L C 2.505 179.531 176.870 0.260 0.000 1.116 156 L CA 1.042 56.078 54.840 0.327 0.000 0.844 156 L CB 0.016 42.207 42.059 0.219 0.000 0.970 156 L HN 0.203 nan 8.230 nan 0.000 0.457 157 Q N 0.100 120.022 119.800 0.203 0.000 2.124 157 Q HA -0.208 4.170 4.340 0.062 0.000 0.202 157 Q C 2.110 178.205 176.000 0.158 0.000 0.977 157 Q CA 1.768 57.653 55.803 0.136 0.000 0.850 157 Q CB -0.071 28.725 28.738 0.096 0.000 0.901 157 Q HN 0.412 nan 8.270 nan 0.000 0.429 158 K N -0.903 119.646 120.400 0.249 0.000 2.097 158 K HA -0.100 4.257 4.320 0.062 0.000 0.206 158 K C 1.941 178.719 176.600 0.296 0.000 1.049 158 K CA 1.369 57.824 56.287 0.280 0.000 0.933 158 K CB -0.083 32.642 32.500 0.375 0.000 0.717 158 K HN 0.102 nan 8.250 nan 0.000 0.442 159 V N 0.855 120.905 119.914 0.227 0.000 2.343 159 V HA -0.212 3.945 4.120 0.062 0.000 0.247 159 V C 2.246 178.251 176.094 -0.148 0.000 1.051 159 V CA 1.432 63.711 62.300 -0.035 0.000 1.036 159 V CB -0.239 31.625 31.823 0.069 0.000 0.654 159 V HN 0.081 nan 8.190 nan 0.000 0.451 160 V N 0.176 120.081 119.914 -0.015 0.000 2.427 160 V HA -0.223 3.934 4.120 0.062 0.000 0.248 160 V C 2.214 178.255 176.094 -0.088 0.000 1.051 160 V CA 2.058 64.331 62.300 -0.046 0.000 1.048 160 V CB -0.626 31.205 31.823 0.013 0.000 0.666 160 V HN 0.581 nan 8.190 nan 0.000 0.456 161 D N -0.530 119.850 120.400 -0.033 0.000 2.178 161 D HA -0.106 4.571 4.640 0.062 0.000 0.202 161 D C 2.009 178.271 176.300 -0.064 0.000 0.974 161 D CA 1.034 55.017 54.000 -0.028 0.000 0.841 161 D CB -0.071 40.744 40.800 0.026 0.000 0.953 161 D HN 0.348 nan 8.370 nan 0.000 0.478 162 V N 0.789 120.641 119.914 -0.103 0.000 3.041 162 V HA -0.068 4.090 4.120 0.062 0.000 0.260 162 V C 2.184 178.126 176.094 -0.253 0.000 1.105 162 V CA 0.532 62.740 62.300 -0.152 0.000 1.125 162 V CB -0.210 31.513 31.823 -0.167 0.000 0.730 162 V HN 0.141 nan 8.190 nan 0.000 0.479 163 L N -0.504 120.524 121.223 -0.325 0.000 2.131 163 L HA -0.158 4.219 4.340 0.062 0.000 0.210 163 L C 2.268 178.998 176.870 -0.233 0.000 1.092 163 L CA 1.570 56.182 54.840 -0.379 0.000 0.759 163 L CB -0.776 40.996 42.059 -0.478 0.000 0.903 163 L HN 0.297 nan 8.230 nan 0.000 0.435 164 D N -0.143 120.162 120.400 -0.159 0.000 2.228 164 D HA -0.179 4.498 4.640 0.062 0.000 0.203 164 D C 2.266 178.506 176.300 -0.099 0.000 0.988 164 D CA 1.785 55.721 54.000 -0.107 0.000 0.864 164 D CB 0.014 40.769 40.800 -0.075 0.000 0.928 164 D HN 0.408 nan 8.370 nan 0.000 0.469 165 S N -0.196 115.436 115.700 -0.114 0.000 2.548 165 S HA 0.022 4.529 4.470 0.062 0.000 0.215 165 S C 1.313 175.850 174.600 -0.105 0.000 0.976 165 S CA -0.351 57.793 58.200 -0.093 0.000 0.908 165 S CB -0.279 62.873 63.200 -0.081 0.000 0.781 165 S HN 0.370 nan 8.310 nan 0.000 0.519 166 I N -2.453 118.034 120.570 -0.140 0.000 3.326 166 I HA 0.516 4.724 4.170 0.062 0.000 0.336 166 I C 1.057 177.106 176.117 -0.114 0.000 1.543 166 I CA -0.734 60.487 61.300 -0.131 0.000 1.013 166 I CB 0.412 38.310 38.000 -0.170 0.000 1.468 166 I HN -0.076 nan 8.210 nan 0.000 0.515 167 K N 1.668 122.012 120.400 -0.093 0.000 2.044 167 K HA -0.097 4.260 4.320 0.062 0.000 0.210 167 K C 0.725 177.297 176.600 -0.046 0.000 1.049 167 K CA 2.084 58.328 56.287 -0.072 0.000 0.927 167 K CB -0.003 32.464 32.500 -0.055 0.000 0.713 167 K HN 0.706 nan 8.250 nan 0.000 0.443 168 T N -1.313 113.218 114.554 -0.038 0.000 2.940 168 T HA 0.241 4.629 4.350 0.062 0.000 0.288 168 T C -0.536 174.148 174.700 -0.027 0.000 1.033 168 T CA -1.067 61.020 62.100 -0.023 0.000 1.033 168 T CB 1.988 70.845 68.868 -0.018 0.000 1.079 168 T HN 0.086 nan 8.240 nan 0.000 0.496 169 K N 0.302 120.689 120.400 -0.023 0.000 2.530 169 K HA 0.243 4.600 4.320 0.062 0.000 0.280 169 K C 1.442 178.015 176.600 -0.045 0.000 1.004 169 K CA 1.460 57.721 56.287 -0.043 0.000 1.071 169 K CB -0.726 31.737 32.500 -0.063 0.000 0.876 169 K HN 1.133 nan 8.250 nan 0.000 0.487 170 G N 2.969 111.740 108.800 -0.048 0.000 2.217 170 G HA2 -0.212 3.785 3.960 0.062 0.000 0.246 170 G HA3 -0.212 3.785 3.960 0.062 0.000 0.246 170 G C -0.276 174.600 174.900 -0.039 0.000 0.990 170 G CA -0.004 45.071 45.100 -0.042 0.000 0.627 170 G HN 0.556 nan 8.290 nan 0.000 0.522 171 K N 1.204 121.579 120.400 -0.042 0.000 2.154 171 K HA 0.639 4.996 4.320 0.062 0.000 0.264 171 K C 0.395 176.962 176.600 -0.055 0.000 1.008 171 K CA 0.552 56.810 56.287 -0.047 0.000 0.937 171 K CB 1.576 34.044 32.500 -0.054 0.000 1.002 171 K HN 0.874 nan 8.250 nan 0.000 0.469 172 S N -0.830 114.835 115.700 -0.058 0.000 2.579 172 S HA 0.806 5.314 4.470 0.062 0.000 0.272 172 S C -1.219 173.342 174.600 -0.065 0.000 1.141 172 S CA -1.026 57.134 58.200 -0.068 0.000 0.843 172 S CB 2.010 65.177 63.200 -0.054 0.000 1.122 172 S HN 0.658 nan 8.310 nan 0.000 0.468 173 A N 0.904 123.680 122.820 -0.074 0.000 2.479 173 A HA 0.778 5.135 4.320 0.062 0.000 0.296 173 A C -1.088 176.496 177.584 -0.001 0.000 1.121 173 A CA -0.804 51.208 52.037 -0.042 0.000 0.743 173 A CB 0.819 19.784 19.000 -0.058 0.000 1.323 173 A HN 0.811 nan 8.150 nan 0.000 0.415 174 D N -0.006 120.412 120.400 0.031 0.000 2.414 174 D HA 0.345 5.022 4.640 0.062 0.000 0.242 174 D C -1.254 175.149 176.300 0.172 0.000 1.129 174 D CA 1.158 55.193 54.000 0.059 0.000 0.885 174 D CB 0.740 41.557 40.800 0.029 0.000 1.198 174 D HN 0.315 nan 8.370 nan 0.000 0.437 175 F N 1.423 121.322 119.950 -0.084 0.000 2.599 175 F HA 0.040 4.715 4.527 0.247 0.000 0.367 175 F C -0.011 175.746 175.800 -0.072 0.000 1.517 175 F CA -0.518 57.428 58.000 -0.090 0.000 1.090 175 F CB 0.267 39.176 39.000 -0.152 0.000 1.758 175 F HN 0.074 nan 8.300 nan 0.000 0.550 176 T N -1.889 112.581 114.554 -0.140 0.000 2.899 176 T HA 0.332 4.719 4.350 0.062 0.000 0.284 176 T C 0.509 175.108 174.700 -0.169 0.000 1.004 176 T CA -0.010 62.013 62.100 -0.129 0.000 1.043 176 T CB 1.022 69.853 68.868 -0.063 0.000 1.013 176 T HN 0.438 nan 8.240 nan 0.000 0.518 177 N N -1.378 117.267 118.700 -0.091 0.000 2.747 177 N HA -0.183 4.594 4.740 0.062 0.000 0.249 177 N C -0.982 174.489 175.510 -0.064 0.000 1.107 177 N CA 0.541 53.555 53.050 -0.060 0.000 0.707 177 N CB -1.982 36.473 38.487 -0.053 0.000 1.054 177 N HN 0.651 nan 8.380 nan 0.000 0.555 178 F N 1.477 121.295 119.950 -0.220 0.000 2.394 178 F HA 0.420 4.860 4.527 -0.145 0.000 0.340 178 F C 0.133 175.994 175.800 0.101 0.000 1.105 178 F CA -1.164 56.749 58.000 -0.144 0.000 1.124 178 F CB 0.958 39.776 39.000 -0.304 0.000 1.145 178 F HN 0.009 nan 8.300 nan 0.000 0.505 179 D N 8.044 127.939 120.400 -0.842 0.000 2.392 179 D HA 0.340 5.017 4.640 0.062 0.000 0.228 179 D C -1.993 173.954 176.300 -0.589 0.000 1.074 179 D CA -2.610 51.105 54.000 -0.474 0.000 0.838 179 D CB 1.699 42.329 40.800 -0.283 0.000 1.067 179 D HN 0.265 nan 8.370 nan 0.000 0.511 180 P HA 0.007 nan 4.420 nan 0.000 0.237 180 P C 0.944 178.279 177.300 0.058 0.000 1.178 180 P CA 0.236 63.332 63.100 -0.006 0.000 0.766 180 P CB 0.383 32.066 31.700 -0.028 0.000 0.876 181 R N -0.176 120.369 120.500 0.076 0.000 2.237 181 R HA 0.027 4.404 4.340 0.062 0.000 0.219 181 R C 2.310 178.624 176.300 0.024 0.000 1.080 181 R CA 1.115 57.271 56.100 0.093 0.000 0.995 181 R CB -0.822 29.515 30.300 0.062 0.000 0.875 181 R HN 0.221 nan 8.270 nan 0.000 0.462 182 G N 0.133 108.919 108.800 -0.024 0.000 2.848 182 G HA2 -0.060 3.937 3.960 0.062 0.000 0.208 182 G HA3 -0.060 3.937 3.960 0.062 0.000 0.208 182 G C 1.106 176.043 174.900 0.062 0.000 1.152 182 G CA 0.061 45.162 45.100 0.002 0.000 0.789 182 G HN 0.171 nan 8.290 nan 0.000 0.531 183 L N 0.065 121.326 121.223 0.064 0.000 2.693 183 L HA 0.388 4.766 4.340 0.062 0.000 0.235 183 L C 0.488 177.389 176.870 0.051 0.000 1.127 183 L CA -0.203 54.684 54.840 0.078 0.000 0.914 183 L CB 0.114 42.190 42.059 0.027 0.000 1.193 183 L HN 0.046 nan 8.230 nan 0.000 0.502 184 L N 1.805 123.052 121.223 0.040 0.000 2.395 184 L HA 0.331 4.708 4.340 0.062 0.000 0.269 184 L C -1.892 174.986 176.870 0.013 0.000 1.133 184 L CA -1.686 53.166 54.840 0.019 0.000 0.812 184 L CB 0.347 42.406 42.059 -0.000 0.000 1.125 184 L HN -0.142 nan 8.230 nan 0.000 0.452 185 P HA 0.181 nan 4.420 nan 0.000 0.279 185 P C -0.057 177.231 177.300 -0.019 0.000 1.276 185 P CA -0.527 62.571 63.100 -0.003 0.000 0.801 185 P CB 0.923 32.618 31.700 -0.008 0.000 1.127 186 E N -0.634 119.552 120.200 -0.023 0.000 2.085 186 E HA -0.089 4.298 4.350 0.062 0.000 0.194 186 E C 0.818 177.390 176.600 -0.047 0.000 0.994 186 E CA 1.113 57.493 56.400 -0.032 0.000 0.801 186 E CB -0.203 29.478 29.700 -0.031 0.000 0.743 186 E HN 0.309 nan 8.360 nan 0.000 0.453 187 S N -0.118 115.546 115.700 -0.061 0.000 2.525 187 S HA 0.225 4.732 4.470 0.062 0.000 0.278 187 S C 0.470 175.026 174.600 -0.074 0.000 1.234 187 S CA -0.550 57.600 58.200 -0.084 0.000 1.058 187 S CB 0.677 63.798 63.200 -0.132 0.000 0.983 187 S HN 0.159 nan 8.310 nan 0.000 0.495 188 L N 2.755 123.944 121.223 -0.057 0.000 2.667 188 L HA 0.252 4.629 4.340 0.062 0.000 0.232 188 L C -0.108 176.801 176.870 0.064 0.000 1.138 188 L CA -0.155 54.679 54.840 -0.010 0.000 0.921 188 L CB -0.078 41.976 42.059 -0.009 0.000 1.180 188 L HN 0.570 nan 8.230 nan 0.000 0.487 189 D N 1.289 121.643 120.400 -0.076 0.000 2.472 189 D HA 0.142 4.819 4.640 0.062 0.000 0.237 189 D C -0.462 175.769 176.300 -0.115 0.000 1.141 189 D CA 0.885 54.775 54.000 -0.184 0.000 0.875 189 D CB 0.486 40.942 40.800 -0.572 0.000 1.192 189 D HN 0.132 nan 8.370 nan 0.000 0.450 190 Y N -1.245 118.987 120.300 -0.112 0.000 2.638 190 Y HA 0.577 5.164 4.550 0.063 0.000 0.335 190 Y C -1.474 174.372 175.900 -0.090 0.000 1.155 190 Y CA -1.487 56.543 58.100 -0.116 0.000 1.046 190 Y CB 0.911 39.360 38.460 -0.018 0.000 1.303 190 Y HN 0.228 nan 8.280 nan 0.000 0.460 191 W N 0.942 122.494 121.300 0.421 0.000 2.578 191 W HA 0.640 5.337 4.660 0.060 0.000 0.346 191 W C -0.689 176.079 176.519 0.414 0.000 1.075 191 W CA -0.743 56.788 57.345 0.310 0.000 1.233 191 W CB 2.285 31.888 29.460 0.238 0.000 1.358 191 W HN 0.705 nan 8.180 nan 0.000 0.574 192 T N 2.653 117.555 114.554 0.580 0.000 2.952 192 T HA 0.598 4.985 4.350 0.062 0.000 0.305 192 T C -1.657 173.305 174.700 0.438 0.000 1.064 192 T CA -0.243 62.125 62.100 0.447 0.000 1.008 192 T CB 1.024 70.103 68.868 0.353 0.000 1.078 192 T HN 0.292 nan 8.240 nan 0.000 0.459 193 Y N 2.526 122.959 120.300 0.221 0.000 2.609 193 Y HA 0.825 5.412 4.550 0.061 0.000 0.336 193 Y C -3.240 172.786 175.900 0.211 0.000 1.129 193 Y CA -2.964 55.245 58.100 0.182 0.000 1.040 193 Y CB 0.591 39.142 38.460 0.152 0.000 1.310 193 Y HN 0.363 nan 8.280 nan 0.000 0.460 194 P HA 0.534 nan 4.420 nan 0.000 0.286 194 P C -0.445 176.850 177.300 -0.007 0.000 1.269 194 P CA 0.325 63.400 63.100 -0.041 0.000 0.787 194 P CB 1.920 33.655 31.700 0.058 0.000 0.920 195 G N 1.500 110.313 108.800 0.022 0.000 2.896 195 G HA2 0.641 4.639 3.960 0.062 0.000 0.247 195 G HA3 0.641 4.639 3.960 0.062 0.000 0.247 195 G C -1.062 173.985 174.900 0.245 0.000 1.187 195 G CA -0.420 44.816 45.100 0.227 0.000 0.837 195 G HN 0.642 nan 8.290 nan 0.000 0.559 196 S N -1.282 114.647 115.700 0.381 0.000 2.704 196 S HA 0.719 5.226 4.470 0.062 0.000 0.296 196 S C -0.281 174.521 174.600 0.338 0.000 1.138 196 S CA -0.770 57.579 58.200 0.249 0.000 0.875 196 S CB 1.139 64.442 63.200 0.172 0.000 1.151 196 S HN 0.671 nan 8.310 nan 0.000 0.500 197 L N 1.515 122.841 121.223 0.173 0.000 2.506 197 L HA 0.169 4.546 4.340 0.062 0.000 0.281 197 L C 1.674 178.661 176.870 0.195 0.000 1.228 197 L CA 0.195 55.142 54.840 0.179 0.000 0.850 197 L CB 0.134 42.215 42.059 0.038 0.000 1.110 197 L HN 1.085 nan 8.230 nan 0.000 0.496 198 T N -3.508 111.199 114.554 0.256 0.000 3.069 198 T HA 0.094 4.481 4.350 0.062 0.000 0.252 198 T C 0.505 175.297 174.700 0.154 0.000 1.053 198 T CA -0.003 62.234 62.100 0.229 0.000 0.964 198 T CB -0.247 68.766 68.868 0.240 0.000 1.005 198 T HN 0.722 nan 8.240 nan 0.000 0.532 199 T N -0.303 114.187 114.554 -0.105 0.000 2.908 199 T HA 0.636 5.023 4.350 0.062 0.000 0.290 199 T C -3.338 170.760 174.700 -1.004 0.000 1.034 199 T CA -2.550 59.136 62.100 -0.689 0.000 1.010 199 T CB 1.708 70.285 68.868 -0.484 0.000 1.068 199 T HN -0.220 nan 8.240 nan 0.000 0.481 200 P HA 0.136 nan 4.420 nan 0.000 0.265 200 P C -1.663 174.939 177.300 -1.164 0.000 1.187 200 P CA -1.075 60.943 63.100 -1.804 0.000 0.766 200 P CB 0.047 30.035 31.700 -2.854 0.000 0.820 201 P HA 0.089 nan 4.420 nan 0.000 0.253 201 P C 0.193 177.261 177.300 -0.388 0.000 1.281 201 P CA 0.189 62.872 63.100 -0.696 0.000 0.792 201 P CB -0.103 31.467 31.700 -0.218 0.000 1.193 202 L N -2.630 118.364 121.223 -0.381 0.000 4.001 202 L HA -0.213 4.165 4.340 0.062 0.000 0.413 202 L C 0.338 177.181 176.870 -0.044 0.000 1.185 202 L CA 0.067 54.812 54.840 -0.159 0.000 0.963 202 L CB -2.273 39.727 42.059 -0.098 0.000 1.976 202 L HN 0.091 nan 8.230 nan 0.000 0.939 203 L N 0.925 122.112 121.223 -0.060 0.000 2.540 203 L HA -0.030 4.348 4.340 0.062 0.000 0.276 203 L C 1.226 178.092 176.870 -0.006 0.000 1.212 203 L CA 0.580 55.399 54.840 -0.035 0.000 0.893 203 L CB 0.088 42.104 42.059 -0.071 0.000 1.138 203 L HN 0.166 nan 8.230 nan 0.000 0.491 204 E N 3.094 123.297 120.200 0.005 0.000 2.028 204 E HA 0.089 4.476 4.350 0.062 0.000 0.275 204 E C 0.226 176.824 176.600 -0.002 0.000 1.171 204 E CA -0.240 56.177 56.400 0.028 0.000 1.186 204 E CB 0.150 29.875 29.700 0.042 0.000 1.256 204 E HN 0.760 nan 8.360 nan 0.000 0.474 205 C N -1.074 118.212 119.300 -0.023 0.000 3.512 205 C HA 0.386 4.884 4.460 0.062 0.000 0.276 205 C C 0.365 175.318 174.990 -0.063 0.000 1.592 205 C CA -0.615 58.369 59.018 -0.056 0.000 1.803 205 C CB -0.877 26.798 27.740 -0.109 0.000 2.996 205 C HN 0.167 nan 8.230 nan 0.000 0.590 206 V N 2.210 122.073 119.914 -0.085 0.000 2.435 206 V HA 0.486 4.644 4.120 0.062 0.000 0.290 206 V C 0.096 176.040 176.094 -0.251 0.000 1.030 206 V CA 0.372 62.526 62.300 -0.242 0.000 0.881 206 V CB 1.730 33.273 31.823 -0.467 0.000 0.983 206 V HN 0.444 nan 8.190 nan 0.000 0.445 207 T N 4.479 118.855 114.554 -0.296 0.000 2.733 207 T HA 0.338 4.725 4.350 0.062 0.000 0.294 207 T C -0.607 173.855 174.700 -0.396 0.000 0.956 207 T CA -0.045 61.894 62.100 -0.269 0.000 0.987 207 T CB 0.228 68.959 68.868 -0.228 0.000 0.920 207 T HN 0.578 nan 8.240 nan 0.000 0.470 208 W N 3.427 124.528 121.300 -0.331 0.000 2.365 208 W HA 0.605 5.301 4.660 0.060 0.000 0.316 208 W C -0.135 176.279 176.519 -0.176 0.000 1.164 208 W CA -0.776 56.401 57.345 -0.280 0.000 1.204 208 W CB 0.694 29.901 29.460 -0.422 0.000 1.213 208 W HN 0.454 nan 8.180 nan 0.000 0.539 209 I N 4.463 125.094 120.570 0.101 0.000 2.448 209 I HA 0.209 4.416 4.170 0.062 0.000 0.281 209 I C -0.829 175.361 176.117 0.121 0.000 1.027 209 I CA -0.776 60.530 61.300 0.010 0.000 1.111 209 I CB 1.009 38.825 38.000 -0.307 0.000 1.236 209 I HN -0.070 nan 8.210 nan 0.000 0.452 210 V N 7.080 127.138 119.914 0.240 0.000 2.347 210 V HA 0.375 4.532 4.120 0.062 0.000 0.280 210 V C 0.296 176.546 176.094 0.260 0.000 1.021 210 V CA -0.614 61.794 62.300 0.180 0.000 0.847 210 V CB 1.556 33.449 31.823 0.118 0.000 0.990 210 V HN 0.483 nan 8.190 nan 0.000 0.444 211 L N 4.711 125.990 121.223 0.093 0.000 2.410 211 L HA 0.267 4.644 4.340 0.062 0.000 0.273 211 L C 1.797 178.730 176.870 0.106 0.000 1.152 211 L CA -0.045 54.831 54.840 0.061 0.000 0.855 211 L CB 0.413 42.470 42.059 -0.003 0.000 1.129 211 L HN 0.704 nan 8.230 nan 0.000 0.463 212 K N 2.769 123.075 120.400 -0.156 0.000 2.044 212 K HA -0.153 4.204 4.320 0.062 0.000 0.210 212 K C 0.664 177.278 176.600 0.023 0.000 1.049 212 K CA 1.345 57.473 56.287 -0.265 0.000 0.927 212 K CB 0.192 32.171 32.500 -0.868 0.000 0.713 212 K HN 0.652 nan 8.250 nan 0.000 0.443 213 E N 2.004 122.171 120.200 -0.054 0.000 2.194 213 E HA 0.166 4.553 4.350 0.062 0.000 0.284 213 E C -2.393 174.230 176.600 0.039 0.000 1.035 213 E CA -2.624 53.770 56.400 -0.011 0.000 0.836 213 E CB 1.129 30.790 29.700 -0.064 0.000 1.070 213 E HN 0.146 nan 8.360 nan 0.000 0.401 214 P HA 0.128 nan 4.420 nan 0.000 0.276 214 P C -0.139 177.189 177.300 0.046 0.000 1.244 214 P CA -0.211 62.906 63.100 0.029 0.000 0.801 214 P CB 0.531 32.217 31.700 -0.024 0.000 1.006 215 I N -2.062 118.542 120.570 0.058 0.000 2.612 215 I HA 0.464 4.671 4.170 0.062 0.000 0.295 215 I C -0.156 176.006 176.117 0.075 0.000 1.011 215 I CA -0.346 60.993 61.300 0.066 0.000 1.326 215 I CB 1.091 39.138 38.000 0.079 0.000 1.427 215 I HN 0.053 nan 8.210 nan 0.000 0.537 216 S N 4.040 119.777 115.700 0.060 0.000 2.489 216 S HA 0.645 5.152 4.470 0.062 0.000 0.291 216 S C -0.258 174.361 174.600 0.032 0.000 1.151 216 S CA -0.670 57.560 58.200 0.050 0.000 1.082 216 S CB 1.555 64.778 63.200 0.039 0.000 1.019 216 S HN 0.613 nan 8.310 nan 0.000 0.492 217 V N 1.180 121.098 119.914 0.006 0.000 3.001 217 V HA 0.849 5.007 4.120 0.062 0.000 0.314 217 V C 0.191 176.252 176.094 -0.055 0.000 1.099 217 V CA -1.148 61.129 62.300 -0.039 0.000 0.989 217 V CB 1.491 33.250 31.823 -0.108 0.000 1.040 217 V HN 0.849 nan 8.190 nan 0.000 0.434 218 S N 1.381 117.041 115.700 -0.067 0.000 2.600 218 S HA 0.207 4.714 4.470 0.062 0.000 0.265 218 S C 1.523 176.069 174.600 -0.090 0.000 1.325 218 S CA 0.254 58.418 58.200 -0.061 0.000 1.002 218 S CB 1.116 64.287 63.200 -0.048 0.000 0.921 218 S HN 2.000 nan 8.310 nan 0.000 0.554 219 S N 0.861 116.522 115.700 -0.066 0.000 2.382 219 S HA -0.178 4.329 4.470 0.062 0.000 0.228 219 S C 1.355 175.899 174.600 -0.093 0.000 1.027 219 S CA 1.315 59.472 58.200 -0.072 0.000 0.991 219 S CB -0.877 62.298 63.200 -0.041 0.000 0.823 219 S HN 0.808 nan 8.310 nan 0.000 0.469 220 E N 1.458 121.610 120.200 -0.081 0.000 2.150 220 E HA -0.073 4.314 4.350 0.062 0.000 0.193 220 E C 2.432 178.960 176.600 -0.122 0.000 0.985 220 E CA 1.323 57.675 56.400 -0.081 0.000 0.814 220 E CB -0.295 29.373 29.700 -0.054 0.000 0.752 220 E HN 0.697 nan 8.360 nan 0.000 0.466 221 Q N 0.093 119.798 119.800 -0.158 0.000 2.020 221 Q HA -0.162 4.216 4.340 0.062 0.000 0.202 221 Q C 2.493 178.199 176.000 -0.491 0.000 0.982 221 Q CA 2.074 57.725 55.803 -0.253 0.000 0.838 221 Q CB -0.319 28.278 28.738 -0.236 0.000 0.899 221 Q HN 0.404 nan 8.270 nan 0.000 0.423 222 V N -1.318 118.286 119.914 -0.517 0.000 2.427 222 V HA -0.212 3.945 4.120 0.062 0.000 0.248 222 V C 2.145 178.029 176.094 -0.351 0.000 1.051 222 V CA 1.376 63.285 62.300 -0.651 0.000 1.048 222 V CB -0.951 30.632 31.823 -0.400 0.000 0.666 222 V HN 0.256 nan 8.190 nan 0.000 0.456 223 L N -0.099 121.011 121.223 -0.188 0.000 2.081 223 L HA -0.215 4.162 4.340 0.062 0.000 0.212 223 L C 2.890 179.718 176.870 -0.070 0.000 1.080 223 L CA 2.223 57.011 54.840 -0.086 0.000 0.754 223 L CB -0.659 41.365 42.059 -0.059 0.000 0.893 223 L HN 0.343 nan 8.230 nan 0.000 0.433 224 K N -1.039 119.301 120.400 -0.099 0.000 2.155 224 K HA -0.103 4.254 4.320 0.062 0.000 0.203 224 K C 2.065 178.655 176.600 -0.016 0.000 1.052 224 K CA 0.924 57.177 56.287 -0.056 0.000 0.948 224 K CB -0.159 32.303 32.500 -0.063 0.000 0.728 224 K HN 0.059 nan 8.250 nan 0.000 0.448 225 F N 1.762 121.458 119.950 -0.422 0.000 2.091 225 F HA -0.163 4.395 4.527 0.051 0.000 0.299 225 F C 2.049 177.669 175.800 -0.301 0.000 1.103 225 F CA 1.320 58.911 58.000 -0.682 0.000 1.228 225 F CB -0.611 37.532 39.000 -1.428 0.000 0.984 225 F HN -0.051 nan 8.300 nan 0.000 0.477 226 R N -0.112 120.438 120.500 0.082 0.000 2.316 226 R HA -0.067 4.310 4.340 0.062 0.000 0.202 226 R C 1.738 178.116 176.300 0.130 0.000 1.029 226 R CA 0.515 56.765 56.100 0.249 0.000 1.018 226 R CB -0.204 30.216 30.300 0.199 0.000 0.888 226 R HN 0.261 nan 8.270 nan 0.000 0.471 227 K N 0.189 120.621 120.400 0.054 0.000 2.400 227 K HA 0.115 4.472 4.320 0.062 0.000 0.194 227 K C 0.412 177.013 176.600 0.000 0.000 1.033 227 K CA 0.047 56.343 56.287 0.015 0.000 1.021 227 K CB 0.267 32.758 32.500 -0.014 0.000 0.808 227 K HN 0.054 nan 8.250 nan 0.000 0.505 228 L N 1.188 122.418 121.223 0.012 0.000 2.473 228 L HA -0.008 4.369 4.340 0.062 0.000 0.265 228 L C 0.176 177.028 176.870 -0.031 0.000 1.243 228 L CA 0.282 55.121 54.840 -0.002 0.000 0.822 228 L CB 0.215 42.309 42.059 0.059 0.000 1.101 228 L HN 0.174 nan 8.230 nan 0.000 0.507 229 N N -0.229 118.443 118.700 -0.046 0.000 2.354 229 N HA 0.221 4.998 4.740 0.062 0.000 0.287 229 N C 0.106 175.599 175.510 -0.028 0.000 1.016 229 N CA -0.613 52.408 53.050 -0.048 0.000 0.871 229 N CB 1.523 40.008 38.487 -0.004 0.000 1.299 229 N HN 0.363 nan 8.380 nan 0.000 0.482 230 F N 0.940 120.907 119.950 0.029 0.000 2.134 230 F HA -0.124 4.442 4.527 0.065 0.000 0.299 230 F C 1.740 177.507 175.800 -0.055 0.000 1.097 230 F CA 0.644 58.634 58.000 -0.018 0.000 1.264 230 F CB -0.345 38.656 39.000 0.002 0.000 1.001 230 F HN 0.490 nan 8.300 nan 0.000 0.479 231 N N 0.751 119.550 118.700 0.164 0.000 2.424 231 N HA 0.195 4.972 4.740 0.062 0.000 0.257 231 N C 0.460 175.984 175.510 0.024 0.000 1.250 231 N CA 0.284 53.376 53.050 0.069 0.000 0.946 231 N CB 0.595 39.119 38.487 0.061 0.000 1.175 231 N HN 0.108 nan 8.380 nan 0.000 0.477 232 G N -0.797 108.003 108.800 0.000 0.000 2.562 232 G HA2 0.111 4.108 3.960 0.062 0.000 0.275 232 G HA3 0.111 4.108 3.960 0.062 0.000 0.275 232 G C -0.376 174.520 174.900 -0.007 0.000 1.196 232 G CA -0.577 44.516 45.100 -0.012 0.000 0.908 232 G HN 0.739 nan 8.290 nan 0.000 0.524 233 E N -0.506 119.686 120.200 -0.013 0.000 2.529 233 E HA 0.235 4.622 4.350 0.062 0.000 0.259 233 E C 1.447 178.043 176.600 -0.007 0.000 0.966 233 E CA 1.090 57.484 56.400 -0.011 0.000 0.937 233 E CB -0.040 29.651 29.700 -0.015 0.000 0.923 233 E HN 1.054 nan 8.360 nan 0.000 0.468 234 G N 3.487 112.284 108.800 -0.005 0.000 2.189 234 G HA2 -0.327 3.670 3.960 0.062 0.000 0.267 234 G HA3 -0.327 3.670 3.960 0.062 0.000 0.267 234 G C 0.091 174.991 174.900 0.001 0.000 0.975 234 G CA 0.664 45.763 45.100 -0.003 0.000 0.644 234 G HN 0.600 nan 8.290 nan 0.000 0.537 235 E N 0.670 120.872 120.200 0.003 0.000 2.280 235 E HA 0.494 4.881 4.350 0.062 0.000 0.261 235 E C -2.127 174.483 176.600 0.015 0.000 1.088 235 E CA -1.892 54.513 56.400 0.008 0.000 0.915 235 E CB 0.659 30.364 29.700 0.009 0.000 1.141 235 E HN 0.118 nan 8.360 nan 0.000 0.433 236 P HA -0.062 nan 4.420 nan 0.000 0.264 236 P C -0.964 176.360 177.300 0.041 0.000 1.193 236 P CA 0.312 63.428 63.100 0.027 0.000 0.763 236 P CB 0.332 32.048 31.700 0.027 0.000 0.810 237 E N 2.975 123.200 120.200 0.041 0.000 2.265 237 E HA 0.019 4.406 4.350 0.062 0.000 0.272 237 E C -0.665 175.981 176.600 0.078 0.000 1.067 237 E CA -0.149 56.281 56.400 0.051 0.000 0.900 237 E CB 0.184 29.906 29.700 0.037 0.000 1.017 237 E HN 0.367 nan 8.360 nan 0.000 0.431 238 E N 4.908 125.177 120.200 0.115 0.000 2.129 238 E HA 0.239 4.626 4.350 0.062 0.000 0.268 238 E C -0.574 176.117 176.600 0.151 0.000 0.900 238 E CA -0.548 55.964 56.400 0.186 0.000 0.755 238 E CB 1.375 31.254 29.700 0.298 0.000 1.117 238 E HN 0.494 nan 8.360 nan 0.000 0.410 239 L N 3.234 124.511 121.223 0.091 0.000 2.455 239 L HA 0.113 4.490 4.340 0.062 0.000 0.272 239 L C 0.639 177.337 176.870 -0.287 0.000 1.174 239 L CA 0.084 54.912 54.840 -0.020 0.000 0.869 239 L CB 0.233 42.315 42.059 0.039 0.000 1.130 239 L HN 0.564 nan 8.230 nan 0.000 0.474 240 M N 6.285 125.564 119.600 -0.536 0.000 2.760 240 M HA 0.251 4.768 4.480 0.062 0.000 0.314 240 M C -0.745 175.309 176.300 -0.409 0.000 1.582 240 M CA -0.089 54.553 55.300 -1.098 0.000 1.484 240 M CB -0.247 32.027 32.600 -0.543 0.000 1.621 240 M HN 0.469 nan 8.290 nan 0.000 0.470 241 V N 1.031 120.711 119.914 -0.389 0.000 3.087 241 V HA 0.518 4.675 4.120 0.062 0.000 0.306 241 V C -0.341 175.738 176.094 -0.025 0.000 1.187 241 V CA -1.025 61.240 62.300 -0.058 0.000 0.999 241 V CB 1.968 33.881 31.823 0.150 0.000 1.049 241 V HN 0.736 nan 8.190 nan 0.000 0.431 242 D N 2.176 122.602 120.400 0.043 0.000 2.708 242 D HA -0.155 4.522 4.640 0.062 0.000 0.236 242 D C 0.232 176.373 176.300 -0.265 0.000 1.146 242 D CA 1.395 55.483 54.000 0.147 0.000 0.662 242 D CB -0.824 40.072 40.800 0.159 0.000 1.059 242 D HN 1.065 nan 8.370 nan 0.000 0.428 243 N N 0.609 119.054 118.700 -0.424 0.000 3.250 243 N HA 0.080 4.857 4.740 0.062 0.000 0.307 243 N C -0.166 175.039 175.510 -0.507 0.000 1.355 243 N CA -0.465 51.920 53.050 -1.109 0.000 1.192 243 N CB -0.501 37.496 38.487 -0.816 0.000 1.478 243 N HN 0.409 nan 8.380 nan 0.000 0.543 244 W N -0.616 120.577 121.300 -0.178 0.000 2.915 244 W HA 0.505 5.201 4.660 0.060 0.000 0.337 244 W C -0.493 176.203 176.519 0.295 0.000 1.102 244 W CA -1.056 56.381 57.345 0.153 0.000 1.224 244 W CB 0.725 30.249 29.460 0.108 0.000 1.416 244 W HN -0.108 nan 8.180 nan 0.000 0.503 245 R N 4.352 125.116 120.500 0.439 0.000 2.390 245 R HA 0.333 4.710 4.340 0.062 0.000 0.291 245 R C -1.977 174.480 176.300 0.261 0.000 1.070 245 R CA -1.290 54.932 56.100 0.205 0.000 1.014 245 R CB 1.137 31.572 30.300 0.225 0.000 1.007 245 R HN 0.186 nan 8.270 nan 0.000 0.466 246 P HA 0.072 nan 4.420 nan 0.000 0.274 246 P C -0.990 176.362 177.300 0.087 0.000 1.246 246 P CA -0.330 62.918 63.100 0.247 0.000 0.795 246 P CB 0.662 32.448 31.700 0.142 0.000 1.006 247 A N 1.916 124.772 122.820 0.061 0.000 2.531 247 A HA 0.150 4.507 4.320 0.062 0.000 0.236 247 A C 0.409 177.976 177.584 -0.028 0.000 1.062 247 A CA 0.277 52.300 52.037 -0.023 0.000 0.760 247 A CB -0.395 18.582 19.000 -0.038 0.000 0.995 247 A HN 0.467 nan 8.150 nan 0.000 0.501 248 Q N 0.512 120.286 119.800 -0.044 0.000 2.359 248 Q HA 0.495 4.872 4.340 0.062 0.000 0.275 248 Q C -2.616 173.364 176.000 -0.034 0.000 1.082 248 Q CA -2.142 53.645 55.803 -0.028 0.000 0.849 248 Q CB 0.573 29.309 28.738 -0.004 0.000 1.377 248 Q HN 0.461 nan 8.270 nan 0.000 0.452 249 P HA -0.012 nan 4.420 nan 0.000 0.264 249 P C 0.622 177.912 177.300 -0.016 0.000 1.193 249 P CA -0.092 62.995 63.100 -0.022 0.000 0.763 249 P CB 0.482 32.173 31.700 -0.014 0.000 0.810 250 L N 4.279 125.482 121.223 -0.033 0.000 2.131 250 L HA -0.174 4.204 4.340 0.062 0.000 0.210 250 L C 1.123 178.001 176.870 0.013 0.000 1.092 250 L CA 1.690 56.512 54.840 -0.029 0.000 0.759 250 L CB -0.823 41.201 42.059 -0.058 0.000 0.903 250 L HN 0.442 nan 8.230 nan 0.000 0.435 251 K N -1.051 119.355 120.400 0.009 0.000 1.867 251 K HA -0.358 3.999 4.320 0.062 0.000 0.140 251 K C 0.454 177.071 176.600 0.028 0.000 1.408 251 K CA 1.810 58.109 56.287 0.020 0.000 0.461 251 K CB -1.322 31.195 32.500 0.029 0.000 0.594 251 K HN 0.373 nan 8.250 nan 0.000 0.888 252 N N 2.794 121.517 118.700 0.038 0.000 3.259 252 N HA 0.066 4.843 4.740 0.062 0.000 0.308 252 N C -0.644 174.900 175.510 0.057 0.000 1.334 252 N CA 0.146 53.221 53.050 0.040 0.000 1.202 252 N CB 0.072 38.581 38.487 0.037 0.000 1.485 252 N HN 0.162 nan 8.380 nan 0.000 0.549 253 R N 0.353 120.890 120.500 0.062 0.000 2.808 253 R HA 0.324 4.701 4.340 0.062 0.000 0.272 253 R C -1.065 175.281 176.300 0.077 0.000 0.995 253 R CA -0.774 55.382 56.100 0.092 0.000 0.917 253 R CB 1.766 32.155 30.300 0.147 0.000 1.217 253 R HN 0.080 nan 8.270 nan 0.000 0.471 254 Q N 1.757 121.618 119.800 0.102 0.000 2.340 254 Q HA 0.455 4.832 4.340 0.062 0.000 0.268 254 Q C -1.405 174.675 176.000 0.133 0.000 1.031 254 Q CA -0.415 55.440 55.803 0.087 0.000 0.804 254 Q CB 1.574 30.354 28.738 0.070 0.000 1.286 254 Q HN 0.547 nan 8.270 nan 0.000 0.448 255 I N 3.911 124.542 120.570 0.102 0.000 2.315 255 I HA 0.342 4.549 4.170 0.062 0.000 0.291 255 I C -0.190 176.023 176.117 0.160 0.000 1.006 255 I CA -0.667 60.727 61.300 0.156 0.000 1.265 255 I CB 1.166 39.197 38.000 0.052 0.000 1.387 255 I HN 0.433 nan 8.210 nan 0.000 0.475 256 K N 5.216 125.734 120.400 0.196 0.000 2.130 256 K HA 0.732 5.089 4.320 0.062 0.000 0.268 256 K C -0.429 176.261 176.600 0.151 0.000 0.983 256 K CA -0.566 55.799 56.287 0.130 0.000 0.893 256 K CB 1.953 34.502 32.500 0.082 0.000 1.066 256 K HN 0.674 nan 8.250 nan 0.000 0.450 257 A N 0.986 123.816 122.820 0.016 0.000 2.305 257 A HA 0.231 4.588 4.320 0.062 0.000 0.322 257 A C 0.872 178.279 177.584 -0.295 0.000 1.187 257 A CA -0.599 51.313 52.037 -0.207 0.000 0.825 257 A CB 0.890 19.607 19.000 -0.473 0.000 1.164 257 A HN 0.809 nan 8.150 nan 0.000 0.498 258 S N 1.161 116.576 115.700 -0.475 0.000 2.561 258 S HA 0.209 4.716 4.470 0.062 0.000 0.225 258 S C 0.179 174.821 174.600 0.070 0.000 0.977 258 S CA 0.660 58.615 58.200 -0.409 0.000 0.926 258 S CB -0.833 61.753 63.200 -1.023 0.000 0.769 258 S HN 1.256 nan 8.310 nan 0.000 0.533 259 F N -0.811 119.139 119.950 -0.001 0.000 2.626 259 F HA 0.781 5.345 4.527 0.063 0.000 0.311 259 F C -0.515 175.187 175.800 -0.163 0.000 1.088 259 F CA -1.600 56.358 58.000 -0.070 0.000 0.949 259 F CB 1.011 39.893 39.000 -0.197 0.000 1.322 259 F HN -0.305 nan 8.300 nan 0.000 0.461 260 K N 0.000 120.189 120.400 -0.352 0.000 2.780 260 K HA 0.000 4.357 4.320 0.062 0.000 0.191 260 K CA 0.000 56.050 56.287 -0.396 0.000 0.838 260 K CB 0.000 32.217 32.500 -0.472 0.000 1.064 260 K HN 0.000 nan 8.250 nan 0.000 0.543