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 2tpr_1_A DATA FIRST_RESID 1 DATA SEQUENCE SRAYDLVVIG AGSGGLEAGW NAASLHKKRV AVIDLQKHHG PPHYAALGGT DATA SEQUENCE cVNVGcVPKK LMVTGANYMD TIRESAGFGW ELDRESVRPN WKALIAAKNK DATA SEQUENCE AVSGINDSYE GMFADTEGLT FHQGFGALQD NHTVLVRESA DPNSAVLETL DATA SEQUENCE DTEYILLATG SWPQHLGIEG DDLCITSNEA FYLDEAPKRA LCVGGGYISI DATA SEQUENCE EFAGIFNAYK ARGGQVDLAY RGDMILRGFD SELRKQLTEQ LRANGINVRT DATA SEQUENCE HENPAKVTKN ADGTRHVVFE SGAEADYDVV MLAIGRVPRS QTLQLEKAGV DATA SEQUENCE EVAKNGAIKV DAYSKTNVDN IYAIGDVTDR VMLTPVAINE GAAFVDTVFA DATA SEQUENCE NKPRATDHTK VACAVFSIPP MGVCGYVEED AAKKYDQVAV YESSFTPLMH DATA SEQUENCE NISGSTYKKF MVRIVTNHAD GEVLGVHMLG DSSPEIIQSV AICLKMGAKI DATA SEQUENCE SDVYNTIGVH PTSAEELCSM RTPAYFYEKG KR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.608 174.600 0.013 0.000 1.055 1 S CA 0.000 58.221 58.200 0.034 0.000 1.107 1 S CB 0.000 63.218 63.200 0.031 0.000 0.593 2 R N 0.775 121.292 120.500 0.028 0.000 2.674 2 R HA 0.902 5.252 4.340 0.017 0.000 0.266 2 R C -0.318 175.862 176.300 -0.200 0.000 1.016 2 R CA -0.443 55.591 56.100 -0.110 0.000 1.062 2 R CB 1.013 31.229 30.300 -0.141 0.000 1.142 2 R HN 0.870 nan 8.270 nan 0.000 0.517 3 A N 1.658 124.243 122.820 -0.391 0.000 2.318 3 A HA 0.703 5.034 4.320 0.017 0.000 0.317 3 A C -1.470 175.824 177.584 -0.484 0.000 1.159 3 A CA -0.461 51.411 52.037 -0.275 0.000 0.799 3 A CB 0.488 19.395 19.000 -0.156 0.000 1.194 3 A HN 0.608 nan 8.150 nan 0.000 0.479 4 Y N 0.216 120.532 120.300 0.026 0.000 2.576 4 Y HA 0.321 4.881 4.550 0.017 0.000 0.346 4 Y C 0.792 176.742 175.900 0.083 0.000 1.018 4 Y CA -0.847 57.280 58.100 0.045 0.000 1.050 4 Y CB 1.900 40.383 38.460 0.039 0.000 1.280 4 Y HN 0.742 nan 8.280 nan 0.000 0.474 5 D N 0.567 121.134 120.400 0.277 0.000 2.123 5 D HA -0.029 4.621 4.640 0.017 0.000 0.200 5 D C -0.292 176.265 176.300 0.429 0.000 0.976 5 D CA 1.587 55.775 54.000 0.314 0.000 0.831 5 D CB 0.556 41.496 40.800 0.233 0.000 0.974 5 D HN 0.189 nan 8.370 nan 0.000 0.469 6 L N 0.387 121.820 121.223 0.350 0.000 2.445 6 L HA 0.358 4.709 4.340 0.017 0.000 0.262 6 L C -1.499 175.453 176.870 0.136 0.000 0.974 6 L CA -0.738 54.298 54.840 0.327 0.000 0.822 6 L CB 2.579 44.867 42.059 0.382 0.000 1.339 6 L HN -0.350 nan 8.230 nan 0.000 0.409 7 V N 4.949 124.919 119.914 0.094 0.000 2.444 7 V HA 0.509 4.639 4.120 0.017 0.000 0.294 7 V C -0.624 175.466 176.094 -0.007 0.000 1.022 7 V CA -0.695 61.575 62.300 -0.049 0.000 0.850 7 V CB 1.940 33.706 31.823 -0.095 0.000 0.992 7 V HN 0.515 nan 8.190 nan 0.000 0.426 8 V N 6.661 126.561 119.914 -0.024 0.000 2.364 8 V HA 0.428 4.559 4.120 0.017 0.000 0.272 8 V C -0.210 175.861 176.094 -0.037 0.000 1.036 8 V CA -0.399 61.893 62.300 -0.013 0.000 0.880 8 V CB 1.296 33.136 31.823 0.029 0.000 0.991 8 V HN 0.645 nan 8.190 nan 0.000 0.460 9 I N 4.750 125.295 120.570 -0.042 0.000 2.307 9 I HA 0.738 4.919 4.170 0.017 0.000 0.289 9 I C 0.682 176.777 176.117 -0.036 0.000 1.021 9 I CA 0.265 61.534 61.300 -0.052 0.000 1.224 9 I CB 1.005 38.978 38.000 -0.045 0.000 1.376 9 I HN 0.868 nan 8.210 nan 0.000 0.470 10 G N 4.674 113.456 108.800 -0.031 0.000 3.438 10 G HA2 0.290 4.260 3.960 0.017 0.000 0.684 10 G HA3 0.290 4.260 3.960 0.017 0.000 0.684 10 G C -0.444 174.471 174.900 0.025 0.000 1.192 10 G CA -0.503 44.592 45.100 -0.009 0.000 1.013 10 G HN 0.911 nan 8.290 nan 0.000 0.530 11 A N 1.778 124.627 122.820 0.048 0.000 3.213 11 A HA 0.812 5.142 4.320 0.017 0.000 0.308 11 A C 1.246 178.825 177.584 -0.009 0.000 1.177 11 A CA 1.024 53.100 52.037 0.066 0.000 1.010 11 A CB -0.140 18.954 19.000 0.157 0.000 1.092 11 A HN 2.008 nan 8.150 nan 0.000 0.583 12 G N -0.478 108.321 108.800 -0.001 0.000 2.695 12 G HA2 0.383 4.353 3.960 0.017 0.000 0.213 12 G HA3 0.383 4.353 3.960 0.017 0.000 0.213 12 G C 1.097 175.987 174.900 -0.015 0.000 1.406 12 G CA 0.560 45.655 45.100 -0.008 0.000 1.049 12 G HN 0.274 nan 8.290 nan 0.000 0.573 13 S N -0.206 115.502 115.700 0.014 0.000 2.359 13 S HA -0.105 4.376 4.470 0.017 0.000 0.224 13 S C 2.388 177.011 174.600 0.037 0.000 1.035 13 S CA 1.650 59.866 58.200 0.027 0.000 1.018 13 S CB -0.616 62.612 63.200 0.047 0.000 0.876 13 S HN 0.745 nan 8.310 nan 0.000 0.448 14 G N 1.134 109.958 108.800 0.040 0.000 2.404 14 G HA2 0.085 4.055 3.960 0.017 0.000 0.213 14 G HA3 0.085 4.055 3.960 0.017 0.000 0.213 14 G C 1.485 176.409 174.900 0.040 0.000 1.189 14 G CA 0.691 45.817 45.100 0.044 0.000 0.796 14 G HN 0.552 nan 8.290 nan 0.000 0.532 15 G N 0.584 109.398 108.800 0.024 0.000 2.442 15 G HA2 -0.143 3.828 3.960 0.017 0.000 0.219 15 G HA3 -0.143 3.828 3.960 0.017 0.000 0.219 15 G C 1.726 176.667 174.900 0.069 0.000 1.141 15 G CA 0.994 46.111 45.100 0.029 0.000 0.763 15 G HN 0.339 nan 8.290 nan 0.000 0.554 16 L N 0.363 121.619 121.223 0.054 0.000 2.131 16 L HA 0.158 4.508 4.340 0.017 0.000 0.206 16 L C 2.619 179.565 176.870 0.127 0.000 1.087 16 L CA 1.845 56.724 54.840 0.065 0.000 0.767 16 L CB -0.430 41.594 42.059 -0.058 0.000 0.917 16 L HN 0.292 nan 8.230 nan 0.000 0.441 17 E N -0.159 120.113 120.200 0.120 0.000 2.038 17 E HA -0.221 4.139 4.350 0.017 0.000 0.195 17 E C 2.151 178.878 176.600 0.212 0.000 1.000 17 E CA 1.730 58.235 56.400 0.175 0.000 0.803 17 E CB -0.330 29.450 29.700 0.132 0.000 0.750 17 E HN 0.448 nan 8.360 nan 0.000 0.448 18 A N 0.127 123.055 122.820 0.180 0.000 1.883 18 A HA -0.075 4.255 4.320 0.017 0.000 0.217 18 A C 2.506 180.210 177.584 0.199 0.000 1.186 18 A CA 2.057 54.230 52.037 0.227 0.000 0.624 18 A CB -1.440 17.683 19.000 0.206 0.000 0.822 18 A HN 0.436 nan 8.150 nan 0.000 0.444 19 G N -1.525 107.373 108.800 0.163 0.000 2.404 19 G HA2 -0.265 3.705 3.960 0.017 0.000 0.215 19 G HA3 -0.265 3.705 3.960 0.017 0.000 0.215 19 G C 1.550 176.493 174.900 0.072 0.000 1.174 19 G CA 0.896 46.069 45.100 0.122 0.000 0.780 19 G HN 0.696 nan 8.290 nan 0.000 0.537 20 W N 1.732 123.015 121.300 -0.028 0.000 2.333 20 W HA -0.130 4.541 4.660 0.018 0.000 0.316 20 W C 2.088 178.596 176.519 -0.018 0.000 1.215 20 W CA 1.472 58.780 57.345 -0.063 0.000 1.278 20 W CB -0.462 28.963 29.460 -0.058 0.000 1.154 20 W HN 0.302 nan 8.180 nan 0.000 0.486 21 N N 0.471 119.089 118.700 -0.138 0.000 2.120 21 N HA -0.168 4.583 4.740 0.017 0.000 0.188 21 N C 2.053 177.475 175.510 -0.147 0.000 1.024 21 N CA 1.431 54.382 53.050 -0.165 0.000 0.852 21 N CB -0.468 38.062 38.487 0.073 0.000 1.003 21 N HN 0.122 nan 8.380 nan 0.000 0.424 22 A N 1.217 123.959 122.820 -0.130 0.000 1.898 22 A HA 0.004 4.334 4.320 0.017 0.000 0.216 22 A C 2.320 179.718 177.584 -0.311 0.000 1.181 22 A CA 1.656 53.531 52.037 -0.269 0.000 0.620 22 A CB -0.717 18.101 19.000 -0.304 0.000 0.819 22 A HN 0.351 nan 8.150 nan 0.000 0.442 23 A N 0.109 122.748 122.820 -0.302 0.000 1.873 23 A HA -0.029 4.301 4.320 0.017 0.000 0.215 23 A C 2.527 179.883 177.584 -0.381 0.000 1.186 23 A CA 2.327 54.185 52.037 -0.298 0.000 0.616 23 A CB -0.893 17.959 19.000 -0.246 0.000 0.823 23 A HN 0.791 nan 8.150 nan 0.000 0.442 24 S N -0.106 115.210 115.700 -0.640 0.000 2.317 24 S HA -0.016 4.465 4.470 0.017 0.000 0.212 24 S C 1.741 176.101 174.600 -0.400 0.000 1.030 24 S CA 1.296 59.122 58.200 -0.623 0.000 0.970 24 S CB -0.898 61.641 63.200 -1.102 0.000 0.928 24 S HN 0.211 nan 8.310 nan 0.000 0.451 25 L N 1.446 122.440 121.223 -0.383 0.000 2.083 25 L HA -0.020 4.330 4.340 0.017 0.000 0.209 25 L C 1.856 178.438 176.870 -0.480 0.000 1.083 25 L CA 1.667 56.300 54.840 -0.346 0.000 0.752 25 L CB -0.829 41.061 42.059 -0.282 0.000 0.899 25 L HN 0.456 nan 8.230 nan 0.000 0.433 26 H N -1.418 117.506 119.070 -0.244 0.000 2.594 26 H HA 0.191 4.757 4.556 0.017 0.000 0.279 26 H C 0.054 175.242 175.328 -0.233 0.000 1.042 26 H CA -0.542 55.373 56.048 -0.222 0.000 1.177 26 H CB 0.311 29.911 29.762 -0.271 0.000 1.524 26 H HN -0.103 nan 8.280 nan 0.000 0.537 27 K N 0.435 120.739 120.400 -0.160 0.000 3.071 27 K HA -0.212 4.118 4.320 0.017 0.000 0.262 27 K C -0.277 176.243 176.600 -0.133 0.000 0.977 27 K CA 0.473 56.676 56.287 -0.140 0.000 0.721 27 K CB -1.302 31.136 32.500 -0.104 0.000 1.293 27 K HN 0.268 nan 8.250 nan 0.000 0.475 28 K N 0.616 120.895 120.400 -0.202 0.000 2.090 28 K HA 0.302 4.632 4.320 0.017 0.000 0.249 28 K C 0.411 176.949 176.600 -0.103 0.000 0.995 28 K CA -0.644 55.513 56.287 -0.216 0.000 0.914 28 K CB 0.700 32.899 32.500 -0.500 0.000 1.057 28 K HN -0.002 nan 8.250 nan 0.000 0.462 29 R N 1.907 122.400 120.500 -0.012 0.000 2.198 29 R HA 0.351 4.701 4.340 0.017 0.000 0.339 29 R C -1.320 175.108 176.300 0.213 0.000 1.020 29 R CA -0.427 55.739 56.100 0.110 0.000 0.864 29 R CB 0.198 30.560 30.300 0.103 0.000 1.105 29 R HN 0.326 nan 8.270 nan 0.000 0.463 30 V N 2.634 122.652 119.914 0.173 0.000 2.656 30 V HA 0.611 4.742 4.120 0.017 0.000 0.307 30 V C -0.225 175.895 176.094 0.043 0.000 1.051 30 V CA -1.100 61.262 62.300 0.103 0.000 0.893 30 V CB 1.931 33.780 31.823 0.043 0.000 0.999 30 V HN 0.787 nan 8.190 nan 0.000 0.426 31 A N 4.031 126.723 122.820 -0.213 0.000 2.304 31 A HA 0.876 5.206 4.320 0.017 0.000 0.323 31 A C -0.798 176.720 177.584 -0.109 0.000 1.195 31 A CA -0.516 51.316 52.037 -0.342 0.000 0.826 31 A CB 1.347 19.699 19.000 -1.081 0.000 1.184 31 A HN 0.704 nan 8.150 nan 0.000 0.496 32 V N 3.508 123.486 119.914 0.108 0.000 2.555 32 V HA 0.502 4.633 4.120 0.017 0.000 0.302 32 V C -0.339 175.750 176.094 -0.008 0.000 1.038 32 V CA -0.279 62.098 62.300 0.130 0.000 0.887 32 V CB 1.497 33.543 31.823 0.372 0.000 0.991 32 V HN 0.757 nan 8.190 nan 0.000 0.434 33 I N 3.642 124.153 120.570 -0.097 0.000 2.465 33 I HA 0.602 4.782 4.170 0.017 0.000 0.291 33 I C -0.679 175.332 176.117 -0.176 0.000 1.014 33 I CA -0.177 60.976 61.300 -0.245 0.000 1.093 33 I CB 1.970 39.852 38.000 -0.196 0.000 1.267 33 I HN 0.602 nan 8.210 nan 0.000 0.431 34 D N 3.890 124.136 120.400 -0.258 0.000 2.583 34 D HA 0.364 5.015 4.640 0.017 0.000 0.248 34 D C 0.501 176.705 176.300 -0.159 0.000 1.209 34 D CA -0.518 53.437 54.000 -0.075 0.000 0.848 34 D CB 2.518 43.444 40.800 0.210 0.000 1.431 34 D HN 0.330 nan 8.370 nan 0.000 0.436 35 L N 0.037 121.124 121.223 -0.226 0.000 2.141 35 L HA -0.057 4.293 4.340 0.017 0.000 0.209 35 L C 1.021 177.840 176.870 -0.085 0.000 1.094 35 L CA 1.080 55.696 54.840 -0.375 0.000 0.763 35 L CB -0.218 41.428 42.059 -0.689 0.000 0.908 35 L HN 0.429 nan 8.230 nan 0.000 0.437 36 Q N -2.255 117.588 119.800 0.071 0.000 2.687 36 Q HA 0.283 4.634 4.340 0.017 0.000 0.295 36 Q C -0.705 175.332 176.000 0.062 0.000 0.920 36 Q CA -0.856 55.015 55.803 0.114 0.000 0.766 36 Q CB 1.466 30.281 28.738 0.128 0.000 1.467 36 Q HN -0.141 nan 8.270 nan 0.000 0.415 37 K N -0.288 120.064 120.400 -0.080 0.000 2.276 37 K HA 0.179 4.509 4.320 0.017 0.000 0.198 37 K C -0.178 176.174 176.600 -0.414 0.000 1.052 37 K CA 0.537 56.602 56.287 -0.370 0.000 0.984 37 K CB 0.329 32.479 32.500 -0.582 0.000 0.836 37 K HN 0.480 nan 8.250 nan 0.000 0.490 38 H N 0.236 119.283 119.070 -0.039 0.000 2.499 38 H HA 0.139 4.705 4.556 0.017 0.000 0.340 38 H C -0.264 175.044 175.328 -0.033 0.000 1.148 38 H CA -0.952 55.072 56.048 -0.040 0.000 1.215 38 H CB 0.899 30.596 29.762 -0.109 0.000 1.529 38 H HN 0.155 nan 8.280 nan 0.000 0.510 39 H N 0.548 119.705 119.070 0.146 0.000 2.895 39 H HA 0.409 4.975 4.556 0.017 0.000 0.371 39 H C 0.863 176.230 175.328 0.064 0.000 1.219 39 H CA 0.058 56.183 56.048 0.128 0.000 1.431 39 H CB 0.225 30.089 29.762 0.170 0.000 1.414 39 H HN 0.969 nan 8.280 nan 0.000 0.617 40 G N 0.377 109.222 108.800 0.074 0.000 2.566 40 G HA2 -0.126 3.845 3.960 0.017 0.000 0.599 40 G HA3 -0.126 3.845 3.960 0.017 0.000 0.599 40 G C -2.877 171.582 174.900 -0.736 0.000 1.292 40 G CA -0.815 43.999 45.100 -0.476 0.000 0.922 40 G HN 0.798 nan 8.290 nan 0.000 0.514 41 P HA 0.143 nan 4.420 nan 0.000 0.265 41 P C -1.329 175.658 177.300 -0.523 0.000 1.187 41 P CA -0.156 62.409 63.100 -0.892 0.000 0.766 41 P CB 0.510 31.858 31.700 -0.587 0.000 0.820 42 P HA -0.080 nan 4.420 nan 0.000 0.219 42 P C 0.618 177.613 177.300 -0.508 0.000 1.154 42 P CA 1.653 64.431 63.100 -0.536 0.000 0.826 42 P CB 0.029 31.413 31.700 -0.526 0.000 0.795 43 H N -3.269 115.722 119.070 -0.131 0.000 2.539 43 H HA 0.118 4.685 4.556 0.017 0.000 0.269 43 H C 0.471 175.927 175.328 0.214 0.000 0.980 43 H CA 0.069 56.168 56.048 0.086 0.000 1.152 43 H CB -0.194 29.597 29.762 0.048 0.000 1.407 43 H HN -0.039 nan 8.280 nan 0.000 0.564 44 Y N -0.758 119.646 120.300 0.172 0.000 2.729 44 Y HA -0.442 4.118 4.550 0.017 0.000 0.483 44 Y C 1.594 177.611 175.900 0.195 0.000 1.111 44 Y CA 0.641 58.843 58.100 0.169 0.000 2.927 44 Y CB -1.649 36.947 38.460 0.227 0.000 0.984 44 Y HN 0.367 nan 8.280 nan 0.000 0.571 45 A N 1.168 124.198 122.820 0.351 0.000 2.280 45 A HA 0.834 5.165 4.320 0.017 0.000 0.268 45 A C 0.532 178.213 177.584 0.162 0.000 1.111 45 A CA 0.755 52.930 52.037 0.230 0.000 0.814 45 A CB 0.661 19.786 19.000 0.208 0.000 1.093 45 A HN 1.522 nan 8.150 nan 0.000 0.498 46 A N -1.146 121.739 122.820 0.109 0.000 2.526 46 A HA 0.509 4.839 4.320 0.017 0.000 0.306 46 A C -0.987 176.610 177.584 0.022 0.000 1.088 46 A CA -0.693 51.384 52.037 0.066 0.000 0.600 46 A CB -0.214 18.824 19.000 0.063 0.000 1.423 46 A HN 1.255 nan 8.150 nan 0.000 0.582 47 L N 1.175 122.366 121.223 -0.054 0.000 2.822 47 L HA 0.230 4.580 4.340 0.017 0.000 0.288 47 L C 1.629 178.415 176.870 -0.139 0.000 1.182 47 L CA 2.843 57.587 54.840 -0.159 0.000 0.936 47 L CB -0.763 41.124 42.059 -0.285 0.000 1.269 47 L HN 2.088 nan 8.230 nan 0.000 0.476 48 G N 2.077 110.694 108.800 -0.304 0.000 2.259 48 G HA2 0.032 4.002 3.960 0.017 0.000 0.217 48 G HA3 0.032 4.002 3.960 0.017 0.000 0.217 48 G C 0.774 175.617 174.900 -0.095 0.000 1.001 48 G CA 0.216 45.087 45.100 -0.382 0.000 0.627 48 G HN 1.853 nan 8.290 nan 0.000 0.501 49 G N -1.708 107.081 108.800 -0.019 0.000 2.582 49 G HA2 0.199 4.169 3.960 0.017 0.000 0.222 49 G HA3 0.199 4.169 3.960 0.017 0.000 0.222 49 G C 0.644 175.587 174.900 0.070 0.000 1.311 49 G CA 0.717 45.837 45.100 0.033 0.000 0.915 49 G HN 1.184 nan 8.290 nan 0.000 0.528 50 T N -0.458 114.148 114.554 0.088 0.000 2.777 50 T HA -0.138 4.223 4.350 0.017 0.000 0.266 50 T C 2.442 177.182 174.700 0.067 0.000 1.040 50 T CA 2.468 64.630 62.100 0.104 0.000 1.141 50 T CB -0.518 68.426 68.868 0.127 0.000 0.868 50 T HN 1.035 nan 8.240 nan 0.000 0.444 51 c N 1.944 120.581 118.600 0.061 0.000 2.429 51 c HA -0.044 4.536 4.570 0.017 0.000 0.277 51 c C 2.897 176.987 174.090 -0.001 0.000 1.262 51 c CA 1.127 57.480 56.329 0.041 0.000 1.733 51 c CB -1.255 41.287 42.510 0.053 0.000 2.010 51 c HN 0.512 nan 8.230 nan 0.000 0.483 52 V N 0.472 120.400 119.914 0.023 0.000 2.488 52 V HA -0.002 4.128 4.120 0.017 0.000 0.246 52 V C 2.106 178.172 176.094 -0.047 0.000 1.046 52 V CA 2.312 64.618 62.300 0.010 0.000 1.053 52 V CB -0.950 30.946 31.823 0.122 0.000 0.679 52 V HN 0.543 nan 8.190 nan 0.000 0.458 53 N N 1.637 120.333 118.700 -0.006 0.000 2.220 53 N HA 0.037 4.788 4.740 0.017 0.000 0.182 53 N C 1.095 176.539 175.510 -0.111 0.000 1.023 53 N CA 2.117 55.168 53.050 0.001 0.000 0.856 53 N CB 0.442 39.011 38.487 0.136 0.000 0.997 53 N HN 0.654 nan 8.380 nan 0.000 0.429 54 V N -2.656 117.191 119.914 -0.112 0.000 2.724 54 V HA 0.723 4.853 4.120 0.017 0.000 0.341 54 V C 0.321 176.310 176.094 -0.175 0.000 1.254 54 V CA -0.428 61.713 62.300 -0.265 0.000 1.261 54 V CB 0.579 32.518 31.823 0.194 0.000 1.445 54 V HN 0.218 nan 8.190 nan 0.000 0.652 55 G N -0.282 108.384 108.800 -0.223 0.000 3.255 55 G HA2 0.220 4.190 3.960 0.017 0.000 0.161 55 G HA3 0.220 4.190 3.960 0.017 0.000 0.161 55 G C 0.815 175.720 174.900 0.008 0.000 1.173 55 G CA 0.648 45.765 45.100 0.029 0.000 1.106 55 G HN 0.259 nan 8.290 nan 0.000 0.650 56 c N 0.321 118.939 118.600 0.029 0.000 2.398 56 c HA -0.007 4.573 4.570 0.017 0.000 0.276 56 c C 2.865 176.896 174.090 -0.098 0.000 1.222 56 c CA 1.087 57.414 56.329 -0.004 0.000 1.746 56 c CB -1.437 41.079 42.510 0.010 0.000 2.039 56 c HN 0.274 nan 8.230 nan 0.000 0.470 57 V N 2.717 122.563 119.914 -0.113 0.000 2.244 57 V HA -0.116 4.015 4.120 0.017 0.000 0.244 57 V C 0.299 176.276 176.094 -0.195 0.000 1.042 57 V CA 2.522 64.733 62.300 -0.148 0.000 1.006 57 V CB -1.977 29.771 31.823 -0.125 0.000 0.641 57 V HN 0.362 nan 8.190 nan 0.000 0.446 58 P HA -0.192 nan 4.420 nan 0.000 0.218 58 P C 1.352 178.594 177.300 -0.096 0.000 1.149 58 P CA 1.750 64.676 63.100 -0.290 0.000 0.817 58 P CB -0.054 31.269 31.700 -0.627 0.000 0.785 59 K N -0.095 120.300 120.400 -0.010 0.000 2.155 59 K HA -0.056 4.274 4.320 0.017 0.000 0.203 59 K C 2.212 178.704 176.600 -0.179 0.000 1.052 59 K CA 1.147 57.431 56.287 -0.004 0.000 0.948 59 K CB -0.610 31.911 32.500 0.034 0.000 0.728 59 K HN -0.157 nan 8.250 nan 0.000 0.448 60 K N 1.202 121.459 120.400 -0.239 0.000 2.062 60 K HA 0.050 4.381 4.320 0.017 0.000 0.205 60 K C 1.999 178.457 176.600 -0.236 0.000 1.051 60 K CA 1.136 57.209 56.287 -0.357 0.000 0.941 60 K CB -0.273 31.956 32.500 -0.451 0.000 0.719 60 K HN 0.273 nan 8.250 nan 0.000 0.440 61 L N 0.277 121.390 121.223 -0.184 0.000 2.012 61 L HA -0.203 4.147 4.340 0.017 0.000 0.210 61 L C 2.671 179.469 176.870 -0.120 0.000 1.073 61 L CA 1.395 56.153 54.840 -0.137 0.000 0.748 61 L CB -0.363 41.612 42.059 -0.140 0.000 0.891 61 L HN 0.193 nan 8.230 nan 0.000 0.431 62 M N -1.221 118.290 119.600 -0.149 0.000 2.175 62 M HA -0.151 4.339 4.480 0.017 0.000 0.264 62 M C 2.216 178.454 176.300 -0.104 0.000 1.063 62 M CA 1.149 56.348 55.300 -0.169 0.000 1.119 62 M CB -0.209 32.252 32.600 -0.231 0.000 1.377 62 M HN 0.051 nan 8.290 nan 0.000 0.415 63 V N -0.130 119.701 119.914 -0.138 0.000 2.515 63 V HA -0.203 3.927 4.120 0.017 0.000 0.250 63 V C 2.225 178.278 176.094 -0.068 0.000 1.058 63 V CA 1.954 64.197 62.300 -0.095 0.000 1.064 63 V CB -0.920 30.835 31.823 -0.113 0.000 0.675 63 V HN 0.497 nan 8.190 nan 0.000 0.461 64 T N 0.345 114.844 114.554 -0.093 0.000 2.737 64 T HA -0.089 4.271 4.350 0.017 0.000 0.265 64 T C 1.984 176.622 174.700 -0.104 0.000 1.038 64 T CA 1.505 63.526 62.100 -0.132 0.000 1.144 64 T CB -0.647 68.166 68.868 -0.091 0.000 0.866 64 T HN 0.596 nan 8.240 nan 0.000 0.434 65 G N 1.432 110.301 108.800 0.116 0.000 2.491 65 G HA2 -0.156 3.814 3.960 0.017 0.000 0.218 65 G HA3 -0.156 3.814 3.960 0.017 0.000 0.218 65 G C 1.859 176.987 174.900 0.380 0.000 1.180 65 G CA 1.056 46.387 45.100 0.385 0.000 0.774 65 G HN 0.585 nan 8.290 nan 0.000 0.562 66 A N 0.854 123.860 122.820 0.309 0.000 1.978 66 A HA -0.121 4.210 4.320 0.017 0.000 0.220 66 A C 2.237 179.845 177.584 0.040 0.000 1.170 66 A CA 1.790 53.955 52.037 0.214 0.000 0.636 66 A CB -0.496 18.605 19.000 0.169 0.000 0.810 66 A HN 0.397 nan 8.150 nan 0.000 0.448 67 N N -1.279 117.375 118.700 -0.076 0.000 2.289 67 N HA -0.154 4.596 4.740 0.017 0.000 0.184 67 N C 1.202 176.617 175.510 -0.158 0.000 1.016 67 N CA 1.197 54.155 53.050 -0.153 0.000 0.872 67 N CB -0.325 38.007 38.487 -0.258 0.000 0.973 67 N HN 0.619 nan 8.380 nan 0.000 0.433 68 Y N 0.950 121.248 120.300 -0.003 0.000 2.483 68 Y HA -0.072 4.489 4.550 0.019 0.000 0.291 68 Y C 2.422 178.300 175.900 -0.036 0.000 1.143 68 Y CA 0.543 58.628 58.100 -0.025 0.000 1.289 68 Y CB -0.435 38.007 38.460 -0.030 0.000 0.983 68 Y HN 0.089 nan 8.280 nan 0.000 0.556 69 M N -0.095 119.552 119.600 0.079 0.000 2.086 69 M HA -0.236 4.255 4.480 0.017 0.000 0.261 69 M C 1.268 177.601 176.300 0.055 0.000 1.067 69 M CA 2.100 57.421 55.300 0.034 0.000 1.116 69 M CB -0.009 32.590 32.600 -0.002 0.000 1.348 69 M HN 0.065 nan 8.290 nan 0.000 0.407 70 D N -0.372 120.059 120.400 0.052 0.000 2.162 70 D HA -0.096 4.554 4.640 0.017 0.000 0.203 70 D C 2.093 178.439 176.300 0.076 0.000 0.967 70 D CA 2.018 56.057 54.000 0.066 0.000 0.840 70 D CB -0.637 40.196 40.800 0.055 0.000 0.972 70 D HN 0.537 nan 8.370 nan 0.000 0.482 71 T N -0.386 114.207 114.554 0.066 0.000 2.777 71 T HA -0.060 4.300 4.350 0.017 0.000 0.266 71 T C 2.299 177.046 174.700 0.078 0.000 1.040 71 T CA 0.543 62.684 62.100 0.069 0.000 1.141 71 T CB -0.560 68.342 68.868 0.057 0.000 0.868 71 T HN 0.112 nan 8.240 nan 0.000 0.444 72 I N 1.128 121.750 120.570 0.087 0.000 2.286 72 I HA -0.105 4.075 4.170 0.017 0.000 0.248 72 I C 3.099 179.268 176.117 0.086 0.000 1.115 72 I CA 1.253 62.594 61.300 0.068 0.000 1.392 72 I CB -0.381 37.651 38.000 0.054 0.000 1.065 72 I HN 0.207 nan 8.210 nan 0.000 0.418 73 R N 1.304 121.857 120.500 0.089 0.000 2.075 73 R HA -0.163 4.188 4.340 0.017 0.000 0.232 73 R C 1.960 178.339 176.300 0.131 0.000 1.126 73 R CA 1.519 57.679 56.100 0.100 0.000 0.963 73 R CB -0.052 30.304 30.300 0.092 0.000 0.858 73 R HN 0.387 nan 8.270 nan 0.000 0.435 74 E N 0.145 120.433 120.200 0.148 0.000 2.274 74 E HA -0.103 4.257 4.350 0.017 0.000 0.194 74 E C 1.849 178.626 176.600 0.294 0.000 0.996 74 E CA 1.124 57.650 56.400 0.209 0.000 0.840 74 E CB 0.144 29.974 29.700 0.217 0.000 0.772 74 E HN 0.448 nan 8.360 nan 0.000 0.491 75 S N 0.953 116.796 115.700 0.239 0.000 2.419 75 S HA -0.128 4.353 4.470 0.017 0.000 0.233 75 S C 2.197 177.045 174.600 0.413 0.000 1.016 75 S CA 0.788 59.179 58.200 0.318 0.000 0.974 75 S CB -0.136 63.155 63.200 0.152 0.000 0.786 75 S HN 0.276 nan 8.310 nan 0.000 0.492 76 A N 2.142 125.125 122.820 0.273 0.000 1.908 76 A HA 0.158 4.488 4.320 0.017 0.000 0.218 76 A C 2.458 180.135 177.584 0.155 0.000 1.181 76 A CA 1.625 53.783 52.037 0.201 0.000 0.627 76 A CB -1.868 17.210 19.000 0.130 0.000 0.818 76 A HN 0.683 nan 8.150 nan 0.000 0.445 77 G N -1.449 107.423 108.800 0.119 0.000 2.475 77 G HA2 -0.190 3.780 3.960 0.017 0.000 0.220 77 G HA3 -0.190 3.780 3.960 0.017 0.000 0.220 77 G C 1.030 175.839 174.900 -0.151 0.000 1.125 77 G CA 1.026 46.088 45.100 -0.063 0.000 0.755 77 G HN 0.479 nan 8.290 nan 0.000 0.565 78 F N 0.698 120.725 119.950 0.130 0.000 2.692 78 F HA 0.382 4.918 4.527 0.015 0.000 0.303 78 F C 1.825 177.662 175.800 0.061 0.000 1.114 78 F CA 0.308 58.388 58.000 0.132 0.000 1.361 78 F CB 0.483 39.615 39.000 0.221 0.000 1.063 78 F HN 0.242 nan 8.300 nan 0.000 0.550 79 G N -0.950 107.926 108.800 0.126 0.000 2.132 79 G HA2 -0.298 3.672 3.960 0.017 0.000 0.234 79 G HA3 -0.298 3.672 3.960 0.017 0.000 0.234 79 G C -0.298 174.482 174.900 -0.200 0.000 0.989 79 G CA -0.695 44.366 45.100 -0.065 0.000 0.676 79 G HN 0.296 nan 8.290 nan 0.000 0.522 80 W N 1.346 122.701 121.300 0.092 0.000 2.331 80 W HA 0.627 5.294 4.660 0.011 0.000 0.306 80 W C 0.602 177.152 176.519 0.051 0.000 1.162 80 W CA -0.549 56.836 57.345 0.066 0.000 1.232 80 W CB 0.758 30.261 29.460 0.071 0.000 1.235 80 W HN 0.146 nan 8.180 nan 0.000 0.479 81 E N 3.951 124.253 120.200 0.169 0.000 2.191 81 E HA 0.657 5.017 4.350 0.017 0.000 0.278 81 E C -0.741 175.947 176.600 0.147 0.000 0.972 81 E CA -0.961 55.508 56.400 0.116 0.000 0.804 81 E CB 1.456 31.181 29.700 0.041 0.000 1.110 81 E HN 0.434 nan 8.360 nan 0.000 0.394 82 L N -0.702 120.590 121.223 0.115 0.000 2.869 82 L HA 0.492 4.842 4.340 0.017 0.000 0.265 82 L C -1.286 175.625 176.870 0.068 0.000 1.011 82 L CA -1.167 53.732 54.840 0.098 0.000 0.913 82 L CB 1.461 43.588 42.059 0.113 0.000 1.490 82 L HN 0.191 nan 8.230 nan 0.000 0.410 83 D N 0.444 120.875 120.400 0.053 0.000 2.393 83 D HA 0.302 4.953 4.640 0.017 0.000 0.232 83 D C 0.753 177.077 176.300 0.040 0.000 1.192 83 D CA 0.092 54.117 54.000 0.041 0.000 0.882 83 D CB 1.026 41.846 40.800 0.033 0.000 1.038 83 D HN 0.630 nan 8.370 nan 0.000 0.499 84 R N 2.069 122.595 120.500 0.043 0.000 2.193 84 R HA -0.044 4.306 4.340 0.017 0.000 0.213 84 R C 1.106 177.425 176.300 0.031 0.000 1.055 84 R CA 0.774 56.899 56.100 0.041 0.000 0.995 84 R CB 0.356 30.685 30.300 0.049 0.000 0.893 84 R HN 0.426 nan 8.270 nan 0.000 0.459 85 E N -0.327 119.890 120.200 0.028 0.000 2.347 85 E HA -0.115 4.245 4.350 0.017 0.000 0.196 85 E C 1.701 178.314 176.600 0.022 0.000 1.008 85 E CA 1.339 57.753 56.400 0.024 0.000 0.852 85 E CB 0.132 29.845 29.700 0.021 0.000 0.783 85 E HN 0.263 nan 8.360 nan 0.000 0.505 86 S N -0.262 115.451 115.700 0.022 0.000 2.496 86 S HA 0.027 4.507 4.470 0.017 0.000 0.224 86 S C 0.989 175.600 174.600 0.019 0.000 0.996 86 S CA -0.319 57.893 58.200 0.020 0.000 0.927 86 S CB -0.101 63.112 63.200 0.020 0.000 0.774 86 S HN -0.036 nan 8.310 nan 0.000 0.524 87 V N 3.621 123.546 119.914 0.018 0.000 2.540 87 V HA 0.251 4.381 4.120 0.017 0.000 0.297 87 V C 0.258 176.359 176.094 0.012 0.000 1.024 87 V CA 0.304 62.611 62.300 0.012 0.000 1.105 87 V CB -0.189 31.641 31.823 0.010 0.000 0.938 87 V HN 0.427 nan 8.190 nan 0.000 0.482 88 R N 5.064 125.572 120.500 0.013 0.000 2.515 88 R HA 0.442 4.792 4.340 0.017 0.000 0.291 88 R C -2.504 173.815 176.300 0.031 0.000 1.046 88 R CA -1.444 54.670 56.100 0.024 0.000 0.914 88 R CB 1.899 32.221 30.300 0.036 0.000 1.191 88 R HN 0.576 nan 8.270 nan 0.000 0.435 89 P HA 0.172 nan 4.420 nan 0.000 0.272 89 P C -0.581 176.846 177.300 0.211 0.000 1.223 89 P CA -0.342 62.789 63.100 0.052 0.000 0.784 89 P CB 0.865 32.481 31.700 -0.140 0.000 0.923 90 N N 1.455 120.350 118.700 0.325 0.000 2.690 90 N HA 0.017 4.767 4.740 0.017 0.000 0.255 90 N C 0.843 176.566 175.510 0.354 0.000 1.195 90 N CA -0.579 52.647 53.050 0.293 0.000 0.790 90 N CB 0.064 38.651 38.487 0.167 0.000 1.216 90 N HN 0.592 nan 8.380 nan 0.000 0.528 91 W N 3.712 125.144 121.300 0.220 0.000 2.304 91 W HA -0.256 4.411 4.660 0.012 0.000 0.315 91 W C 0.980 177.503 176.519 0.006 0.000 1.233 91 W CA 1.502 58.877 57.345 0.051 0.000 1.261 91 W CB 0.248 29.759 29.460 0.085 0.000 1.150 91 W HN 0.466 nan 8.180 nan 0.000 0.494 92 K N -0.112 120.407 120.400 0.197 0.000 2.063 92 K HA -0.191 4.139 4.320 0.017 0.000 0.208 92 K C 2.313 178.896 176.600 -0.028 0.000 1.048 92 K CA 1.852 58.184 56.287 0.074 0.000 0.928 92 K CB -0.523 32.054 32.500 0.129 0.000 0.713 92 K HN 0.153 nan 8.250 nan 0.000 0.442 93 A N 1.133 123.954 122.820 0.002 0.000 1.898 93 A HA -0.147 4.183 4.320 0.017 0.000 0.216 93 A C 2.061 179.590 177.584 -0.093 0.000 1.181 93 A CA 1.085 53.109 52.037 -0.021 0.000 0.620 93 A CB -0.520 18.491 19.000 0.018 0.000 0.819 93 A HN 0.265 nan 8.150 nan 0.000 0.442 94 L N -0.022 121.107 121.223 -0.157 0.000 2.012 94 L HA -0.165 4.186 4.340 0.017 0.000 0.210 94 L C 2.101 178.762 176.870 -0.348 0.000 1.073 94 L CA 1.874 56.550 54.840 -0.273 0.000 0.748 94 L CB -0.334 41.420 42.059 -0.508 0.000 0.891 94 L HN 0.349 nan 8.230 nan 0.000 0.431 95 I N -0.126 120.170 120.570 -0.458 0.000 2.315 95 I HA -0.190 3.990 4.170 0.017 0.000 0.248 95 I C 2.649 178.647 176.117 -0.198 0.000 1.117 95 I CA 1.320 62.389 61.300 -0.386 0.000 1.404 95 I CB -1.874 35.872 38.000 -0.423 0.000 1.071 95 I HN 0.387 nan 8.210 nan 0.000 0.419 96 A N 1.039 123.781 122.820 -0.131 0.000 1.898 96 A HA -0.088 4.242 4.320 0.017 0.000 0.216 96 A C 2.604 180.146 177.584 -0.070 0.000 1.181 96 A CA 1.874 53.873 52.037 -0.062 0.000 0.620 96 A CB -0.731 18.248 19.000 -0.035 0.000 0.819 96 A HN 0.389 nan 8.150 nan 0.000 0.442 97 A N -0.123 122.642 122.820 -0.091 0.000 1.877 97 A HA -0.180 4.150 4.320 0.017 0.000 0.216 97 A C 2.189 179.708 177.584 -0.108 0.000 1.186 97 A CA 2.036 54.022 52.037 -0.085 0.000 0.620 97 A CB -0.476 18.475 19.000 -0.082 0.000 0.822 97 A HN 0.406 nan 8.150 nan 0.000 0.443 98 K N 0.080 120.389 120.400 -0.153 0.000 2.032 98 K HA -0.198 4.132 4.320 0.017 0.000 0.209 98 K C 1.450 177.928 176.600 -0.204 0.000 1.048 98 K CA 1.901 58.074 56.287 -0.190 0.000 0.927 98 K CB -0.464 31.893 32.500 -0.238 0.000 0.712 98 K HN 0.437 nan 8.250 nan 0.000 0.441 99 N N 1.178 119.785 118.700 -0.156 0.000 2.309 99 N HA -0.123 4.627 4.740 0.017 0.000 0.182 99 N C 1.661 177.157 175.510 -0.024 0.000 1.018 99 N CA 0.854 53.848 53.050 -0.094 0.000 0.876 99 N CB -0.100 38.458 38.487 0.118 0.000 0.972 99 N HN 0.153 nan 8.380 nan 0.000 0.434 100 K N 1.352 121.731 120.400 -0.035 0.000 2.025 100 K HA 0.124 4.454 4.320 0.017 0.000 0.207 100 K C 1.840 178.415 176.600 -0.043 0.000 1.049 100 K CA 1.134 57.410 56.287 -0.017 0.000 0.933 100 K CB -0.610 31.873 32.500 -0.029 0.000 0.714 100 K HN 0.069 nan 8.250 nan 0.000 0.438 101 A N 0.102 122.872 122.820 -0.083 0.000 1.865 101 A HA -0.155 4.175 4.320 0.017 0.000 0.217 101 A C 2.334 179.846 177.584 -0.120 0.000 1.191 101 A CA 2.158 54.134 52.037 -0.101 0.000 0.623 101 A CB -1.028 17.900 19.000 -0.120 0.000 0.826 101 A HN 0.109 nan 8.150 nan 0.000 0.444 102 V N 0.064 119.862 119.914 -0.193 0.000 2.343 102 V HA -0.225 3.905 4.120 0.017 0.000 0.247 102 V C 2.735 178.782 176.094 -0.078 0.000 1.051 102 V CA 2.343 64.499 62.300 -0.240 0.000 1.036 102 V CB -0.822 30.668 31.823 -0.556 0.000 0.654 102 V HN 0.564 nan 8.190 nan 0.000 0.451 103 S N 0.440 116.166 115.700 0.043 0.000 2.423 103 S HA -0.080 4.400 4.470 0.017 0.000 0.231 103 S C 2.066 176.714 174.600 0.081 0.000 1.014 103 S CA 1.086 59.404 58.200 0.197 0.000 0.965 103 S CB -0.516 62.811 63.200 0.211 0.000 0.785 103 S HN 0.700 nan 8.310 nan 0.000 0.495 104 G N 2.222 111.024 108.800 0.003 0.000 2.459 104 G HA2 -0.177 3.793 3.960 0.017 0.000 0.217 104 G HA3 -0.177 3.793 3.960 0.017 0.000 0.217 104 G C 1.311 176.162 174.900 -0.082 0.000 1.183 104 G CA 0.812 45.889 45.100 -0.038 0.000 0.776 104 G HN 0.496 nan 8.290 nan 0.000 0.552 105 I N 1.072 121.573 120.570 -0.115 0.000 2.208 105 I HA -0.232 3.948 4.170 0.017 0.000 0.245 105 I C 2.582 178.569 176.117 -0.217 0.000 1.097 105 I CA 1.451 62.617 61.300 -0.224 0.000 1.363 105 I CB -0.412 37.485 38.000 -0.172 0.000 1.051 105 I HN 0.222 nan 8.210 nan 0.000 0.413 106 N N 0.638 119.330 118.700 -0.012 0.000 2.120 106 N HA -0.196 4.554 4.740 0.017 0.000 0.188 106 N C 1.371 176.884 175.510 0.005 0.000 1.024 106 N CA 1.425 54.519 53.050 0.072 0.000 0.852 106 N CB -0.098 38.474 38.487 0.141 0.000 1.003 106 N HN 0.320 nan 8.380 nan 0.000 0.424 107 D N 0.226 120.631 120.400 0.009 0.000 2.144 107 D HA -0.065 4.586 4.640 0.017 0.000 0.199 107 D C 1.869 178.140 176.300 -0.048 0.000 0.984 107 D CA 0.832 54.834 54.000 0.003 0.000 0.834 107 D CB -0.336 40.476 40.800 0.021 0.000 0.955 107 D HN 0.134 nan 8.370 nan 0.000 0.465 108 S N 0.304 115.926 115.700 -0.130 0.000 2.370 108 S HA -0.178 4.302 4.470 0.017 0.000 0.226 108 S C 1.863 176.371 174.600 -0.153 0.000 1.033 108 S CA 0.801 58.887 58.200 -0.191 0.000 1.011 108 S CB -0.414 62.588 63.200 -0.330 0.000 0.852 108 S HN 0.286 nan 8.310 nan 0.000 0.457 109 Y N 1.984 122.264 120.300 -0.033 0.000 2.274 109 Y HA -0.047 4.514 4.550 0.017 0.000 0.290 109 Y C 2.367 178.319 175.900 0.086 0.000 1.145 109 Y CA 0.399 58.505 58.100 0.011 0.000 1.203 109 Y CB -0.665 37.788 38.460 -0.012 0.000 0.984 109 Y HN 0.369 nan 8.280 nan 0.000 0.533 110 E N -0.745 119.521 120.200 0.110 0.000 2.077 110 E HA -0.154 4.207 4.350 0.017 0.000 0.193 110 E C 2.555 179.231 176.600 0.126 0.000 0.989 110 E CA 0.905 57.328 56.400 0.038 0.000 0.800 110 E CB -0.500 29.162 29.700 -0.064 0.000 0.746 110 E HN 0.533 nan 8.360 nan 0.000 0.452 111 G N 1.730 110.577 108.800 0.078 0.000 2.446 111 G HA2 -0.333 3.637 3.960 0.017 0.000 0.217 111 G HA3 -0.333 3.637 3.960 0.017 0.000 0.217 111 G C 1.545 176.502 174.900 0.094 0.000 1.168 111 G CA 0.967 46.105 45.100 0.063 0.000 0.771 111 G HN 0.176 nan 8.290 nan 0.000 0.551 112 M N -0.677 118.977 119.600 0.090 0.000 2.108 112 M HA -0.119 4.372 4.480 0.017 0.000 0.257 112 M C 2.257 178.598 176.300 0.068 0.000 1.071 112 M CA 1.702 57.015 55.300 0.022 0.000 1.093 112 M CB -0.255 32.336 32.600 -0.015 0.000 1.345 112 M HN 0.224 nan 8.290 nan 0.000 0.403 113 F N 0.249 120.251 119.950 0.087 0.000 2.163 113 F HA -0.021 4.516 4.527 0.017 0.000 0.297 113 F C 2.676 178.540 175.800 0.108 0.000 1.094 113 F CA 1.467 59.540 58.000 0.123 0.000 1.290 113 F CB -0.917 38.141 39.000 0.097 0.000 1.017 113 F HN 0.246 nan 8.300 nan 0.000 0.483 114 A N -0.285 122.684 122.820 0.249 0.000 1.972 114 A HA -0.170 4.161 4.320 0.017 0.000 0.219 114 A C 1.714 179.372 177.584 0.122 0.000 1.169 114 A CA 1.883 54.014 52.037 0.156 0.000 0.635 114 A CB -0.708 18.358 19.000 0.110 0.000 0.810 114 A HN 0.302 nan 8.150 nan 0.000 0.446 115 D N -0.875 119.595 120.400 0.116 0.000 2.363 115 D HA 0.023 4.674 4.640 0.017 0.000 0.226 115 D C 0.448 176.829 176.300 0.135 0.000 1.020 115 D CA 0.926 54.989 54.000 0.105 0.000 0.892 115 D CB 0.059 40.911 40.800 0.087 0.000 0.900 115 D HN 0.334 nan 8.370 nan 0.000 0.531 116 T N -0.552 114.089 114.554 0.145 0.000 2.893 116 T HA 0.205 4.565 4.350 0.017 0.000 0.293 116 T C 0.702 175.444 174.700 0.071 0.000 1.027 116 T CA -0.614 61.562 62.100 0.127 0.000 0.988 116 T CB 2.024 71.040 68.868 0.247 0.000 1.043 116 T HN -0.353 nan 8.240 nan 0.000 0.461 117 E N 2.873 123.086 120.200 0.022 0.000 2.037 117 E HA -0.025 4.335 4.350 0.017 0.000 0.214 117 E C 1.561 178.178 176.600 0.028 0.000 1.041 117 E CA 2.159 58.566 56.400 0.010 0.000 0.872 117 E CB -0.297 29.385 29.700 -0.031 0.000 0.785 117 E HN 0.734 nan 8.360 nan 0.000 0.476 118 G N -0.500 108.303 108.800 0.005 0.000 4.644 118 G HA2 0.398 4.369 3.960 0.017 0.000 0.307 118 G HA3 0.398 4.369 3.960 0.017 0.000 0.307 118 G C -0.987 173.962 174.900 0.082 0.000 1.331 118 G CA -0.413 44.718 45.100 0.050 0.000 1.059 118 G HN 0.024 nan 8.290 nan 0.000 0.590 119 L N 2.239 123.523 121.223 0.100 0.000 2.343 119 L HA 0.700 5.050 4.340 0.017 0.000 0.278 119 L C -0.018 177.058 176.870 0.343 0.000 0.996 119 L CA -0.419 54.500 54.840 0.133 0.000 0.831 119 L CB 1.773 43.802 42.059 -0.051 0.000 1.232 119 L HN 0.107 nan 8.230 nan 0.000 0.413 120 T N 1.426 116.251 114.554 0.451 0.000 2.863 120 T HA 0.540 4.901 4.350 0.017 0.000 0.285 120 T C -0.489 174.547 174.700 0.562 0.000 1.009 120 T CA -0.543 61.860 62.100 0.505 0.000 0.989 120 T CB 1.300 70.412 68.868 0.406 0.000 1.004 120 T HN 0.336 nan 8.240 nan 0.000 0.455 121 F N 2.247 122.216 119.950 0.032 0.000 2.385 121 F HA 0.621 5.158 4.527 0.018 0.000 0.336 121 F C -0.608 175.023 175.800 -0.282 0.000 1.100 121 F CA -0.603 57.259 58.000 -0.230 0.000 1.116 121 F CB 0.888 39.359 39.000 -0.882 0.000 1.166 121 F HN 0.719 nan 8.300 nan 0.000 0.511 122 H N 3.144 121.615 119.070 -0.999 0.000 2.689 122 H HA 0.301 4.868 4.556 0.017 0.000 0.346 122 H C -1.146 173.580 175.328 -1.003 0.000 1.037 122 H CA -0.740 54.898 56.048 -0.684 0.000 1.234 122 H CB 1.607 31.142 29.762 -0.378 0.000 1.572 122 H HN 0.618 nan 8.280 nan 0.000 0.524 123 Q N 2.574 122.023 119.800 -0.585 0.000 2.307 123 Q HA 0.601 4.952 4.340 0.017 0.000 0.262 123 Q C -0.291 175.596 176.000 -0.188 0.000 0.961 123 Q CA -0.375 55.194 55.803 -0.391 0.000 0.882 123 Q CB 0.995 29.684 28.738 -0.081 0.000 1.264 123 Q HN 0.988 nan 8.270 nan 0.000 0.446 124 G N 2.235 110.921 108.800 -0.190 0.000 2.352 124 G HA2 0.067 4.037 3.960 0.017 0.000 0.283 124 G HA3 0.067 4.037 3.960 0.017 0.000 0.283 124 G C -1.929 172.864 174.900 -0.179 0.000 1.308 124 G CA -1.003 44.042 45.100 -0.092 0.000 0.892 124 G HN 0.439 nan 8.290 nan 0.000 0.504 125 F N 1.788 121.672 119.950 -0.110 0.000 2.385 125 F HA 0.570 5.107 4.527 0.017 0.000 0.360 125 F C 1.167 176.912 175.800 -0.091 0.000 1.122 125 F CA 0.423 58.355 58.000 -0.114 0.000 1.090 125 F CB 1.871 40.807 39.000 -0.107 0.000 1.150 125 F HN 0.656 nan 8.300 nan 0.000 0.472 126 G N 2.279 111.097 108.800 0.030 0.000 2.390 126 G HA2 0.587 4.558 3.960 0.017 0.000 0.270 126 G HA3 0.587 4.558 3.960 0.017 0.000 0.270 126 G C -1.089 173.836 174.900 0.042 0.000 1.211 126 G CA -0.261 44.843 45.100 0.006 0.000 0.842 126 G HN 0.870 nan 8.290 nan 0.000 0.519 127 A N 1.681 124.516 122.820 0.024 0.000 2.539 127 A HA 0.718 5.049 4.320 0.017 0.000 0.296 127 A C -1.161 176.426 177.584 0.005 0.000 1.073 127 A CA -0.640 51.407 52.037 0.017 0.000 0.700 127 A CB 1.608 20.615 19.000 0.012 0.000 1.296 127 A HN 0.589 nan 8.150 nan 0.000 0.405 128 L N 1.167 122.390 121.223 0.001 0.000 2.312 128 L HA 0.416 4.767 4.340 0.017 0.000 0.281 128 L C 1.464 178.334 176.870 0.000 0.000 1.070 128 L CA 0.428 55.268 54.840 -0.000 0.000 0.805 128 L CB 1.184 43.240 42.059 -0.005 0.000 1.174 128 L HN 1.032 nan 8.230 nan 0.000 0.434 129 Q N 1.228 121.032 119.800 0.006 0.000 2.159 129 Q HA 0.069 4.419 4.340 0.017 0.000 0.194 129 Q C -0.655 175.348 176.000 0.006 0.000 0.968 129 Q CA 0.900 56.708 55.803 0.008 0.000 0.837 129 Q CB 0.658 29.406 28.738 0.017 0.000 0.920 129 Q HN 0.889 nan 8.270 nan 0.000 0.485 130 D N -1.710 118.696 120.400 0.009 0.000 2.752 130 D HA 0.031 4.682 4.640 0.017 0.000 0.313 130 D C -0.047 176.239 176.300 -0.023 0.000 1.225 130 D CA -0.462 53.536 54.000 -0.002 0.000 0.976 130 D CB -0.216 40.592 40.800 0.013 0.000 1.443 130 D HN 0.092 nan 8.370 nan 0.000 0.515 131 N N -0.467 118.188 118.700 -0.074 0.000 2.585 131 N HA -0.217 4.533 4.740 0.017 0.000 0.188 131 N C 0.088 175.430 175.510 -0.281 0.000 1.102 131 N CA 1.235 54.181 53.050 -0.174 0.000 0.920 131 N CB -0.330 38.012 38.487 -0.242 0.000 0.963 131 N HN 0.453 nan 8.380 nan 0.000 0.447 132 H N -1.376 117.699 119.070 0.008 0.000 2.893 132 H HA 0.229 4.795 4.556 0.017 0.000 0.270 132 H C -0.230 175.111 175.328 0.023 0.000 1.095 132 H CA 0.091 56.145 56.048 0.011 0.000 1.186 132 H CB 0.848 30.610 29.762 -0.001 0.000 1.562 132 H HN 0.244 nan 8.280 nan 0.000 0.536 133 T N 0.628 115.250 114.554 0.113 0.000 3.032 133 T HA 0.438 4.798 4.350 0.017 0.000 0.312 133 T C -1.412 173.314 174.700 0.043 0.000 1.078 133 T CA -0.667 61.482 62.100 0.082 0.000 1.028 133 T CB 1.163 70.076 68.868 0.075 0.000 1.091 133 T HN -0.012 nan 8.240 nan 0.000 0.457 134 V N 6.643 126.576 119.914 0.031 0.000 2.495 134 V HA 0.748 4.878 4.120 0.017 0.000 0.298 134 V C -1.052 175.041 176.094 -0.002 0.000 1.031 134 V CA -0.816 61.486 62.300 0.004 0.000 0.871 134 V CB 1.269 33.080 31.823 -0.019 0.000 0.988 134 V HN 0.927 nan 8.190 nan 0.000 0.432 135 L N 6.077 127.301 121.223 0.001 0.000 2.312 135 L HA 0.619 4.969 4.340 0.017 0.000 0.281 135 L C -0.516 176.355 176.870 0.001 0.000 1.070 135 L CA -0.816 54.027 54.840 0.005 0.000 0.805 135 L CB 1.822 43.887 42.059 0.010 0.000 1.174 135 L HN 0.487 nan 8.230 nan 0.000 0.434 136 V N 3.935 123.851 119.914 0.004 0.000 2.357 136 V HA 0.458 4.588 4.120 0.017 0.000 0.284 136 V C 0.093 176.205 176.094 0.029 0.000 1.018 136 V CA -0.596 61.708 62.300 0.006 0.000 0.841 136 V CB 1.344 33.161 31.823 -0.010 0.000 0.991 136 V HN 0.738 nan 8.190 nan 0.000 0.437 137 R N 2.145 122.679 120.500 0.056 0.000 2.828 137 R HA 0.407 4.758 4.340 0.017 0.000 0.264 137 R C 1.117 177.473 176.300 0.094 0.000 1.022 137 R CA -0.772 55.361 56.100 0.054 0.000 1.021 137 R CB 1.832 32.149 30.300 0.028 0.000 1.163 137 R HN 0.771 nan 8.270 nan 0.000 0.494 138 E N 0.572 120.809 120.200 0.062 0.000 2.110 138 E HA -0.120 4.240 4.350 0.017 0.000 0.193 138 E C -0.113 176.559 176.600 0.120 0.000 0.988 138 E CA 1.243 57.691 56.400 0.079 0.000 0.804 138 E CB 0.318 30.041 29.700 0.039 0.000 0.745 138 E HN 0.555 nan 8.360 nan 0.000 0.458 139 S N -2.547 113.154 115.700 0.001 0.000 2.776 139 S HA 0.598 5.079 4.470 0.017 0.000 0.292 139 S C 0.624 174.736 174.600 -0.813 0.000 1.187 139 S CA -0.382 57.681 58.200 -0.228 0.000 0.834 139 S CB 1.022 64.130 63.200 -0.152 0.000 1.199 139 S HN 0.061 nan 8.310 nan 0.000 0.514 140 A N 0.171 122.083 122.820 -1.514 0.000 2.070 140 A HA 0.110 4.440 4.320 0.017 0.000 0.220 140 A C 0.769 178.053 177.584 -0.500 0.000 1.159 140 A CA 1.530 52.831 52.037 -1.227 0.000 0.656 140 A CB -1.312 17.104 19.000 -0.973 0.000 0.800 140 A HN 0.888 nan 8.150 nan 0.000 0.453 141 D N -0.480 119.705 120.400 -0.357 0.000 2.401 141 D HA 0.203 4.853 4.640 0.017 0.000 0.254 141 D C -1.764 174.446 176.300 -0.149 0.000 1.192 141 D CA -1.635 52.246 54.000 -0.198 0.000 0.885 141 D CB 0.870 41.583 40.800 -0.145 0.000 1.147 141 D HN 0.023 nan 8.370 nan 0.000 0.478 142 P HA -0.062 nan 4.420 nan 0.000 0.225 142 P C 0.041 177.308 177.300 -0.056 0.000 1.148 142 P CA 0.735 63.790 63.100 -0.076 0.000 0.779 142 P CB 0.213 31.877 31.700 -0.061 0.000 0.780 143 N N -0.692 117.974 118.700 -0.056 0.000 2.380 143 N HA 0.081 4.831 4.740 0.017 0.000 0.255 143 N C -0.028 175.459 175.510 -0.039 0.000 1.158 143 N CA 0.151 53.177 53.050 -0.040 0.000 0.878 143 N CB 0.334 38.800 38.487 -0.035 0.000 1.138 143 N HN 0.196 nan 8.380 nan 0.000 0.509 144 S N -0.569 115.102 115.700 -0.048 0.000 2.687 144 S HA 0.639 5.119 4.470 0.017 0.000 0.283 144 S C 0.400 174.989 174.600 -0.018 0.000 1.170 144 S CA -0.852 57.325 58.200 -0.038 0.000 1.008 144 S CB 2.079 65.244 63.200 -0.059 0.000 1.026 144 S HN 0.175 nan 8.310 nan 0.000 0.541 145 A N 1.267 124.083 122.820 -0.007 0.000 2.515 145 A HA 0.348 4.679 4.320 0.017 0.000 0.263 145 A C 0.276 177.866 177.584 0.009 0.000 1.096 145 A CA -0.423 51.615 52.037 0.003 0.000 0.769 145 A CB -0.669 18.335 19.000 0.008 0.000 1.040 145 A HN 1.323 nan 8.150 nan 0.000 0.505 146 V N 5.966 125.885 119.914 0.008 0.000 2.415 146 V HA 0.148 4.278 4.120 0.017 0.000 0.267 146 V C 1.003 177.108 176.094 0.019 0.000 1.042 146 V CA 0.099 62.407 62.300 0.014 0.000 1.000 146 V CB -0.145 31.684 31.823 0.011 0.000 1.015 146 V HN 0.843 nan 8.190 nan 0.000 0.478 147 L N 5.167 126.405 121.223 0.024 0.000 2.068 147 L HA 0.273 4.624 4.340 0.017 0.000 0.204 147 L C 0.967 177.857 176.870 0.034 0.000 1.076 147 L CA 1.036 55.892 54.840 0.026 0.000 0.753 147 L CB -0.082 41.991 42.059 0.024 0.000 0.910 147 L HN 0.667 nan 8.230 nan 0.000 0.439 148 E N -1.456 118.767 120.200 0.037 0.000 2.390 148 E HA 0.353 4.713 4.350 0.017 0.000 0.277 148 E C -1.268 175.356 176.600 0.041 0.000 0.939 148 E CA -0.484 55.947 56.400 0.053 0.000 0.769 148 E CB 2.302 32.054 29.700 0.087 0.000 1.251 148 E HN -0.193 nan 8.360 nan 0.000 0.450 149 T N 2.276 116.860 114.554 0.051 0.000 2.815 149 T HA 0.428 4.789 4.350 0.017 0.000 0.289 149 T C -0.489 174.255 174.700 0.074 0.000 1.000 149 T CA -0.593 61.535 62.100 0.046 0.000 0.958 149 T CB 0.266 69.158 68.868 0.040 0.000 0.944 149 T HN 0.191 nan 8.240 nan 0.000 0.442 150 L N 3.287 124.551 121.223 0.068 0.000 2.296 150 L HA 0.546 4.896 4.340 0.017 0.000 0.286 150 L C -0.017 176.939 176.870 0.143 0.000 1.023 150 L CA -1.019 53.904 54.840 0.138 0.000 0.812 150 L CB 1.373 43.431 42.059 -0.001 0.000 1.223 150 L HN 0.598 nan 8.230 nan 0.000 0.421 151 D N 2.425 122.932 120.400 0.178 0.000 2.198 151 D HA 0.563 5.214 4.640 0.017 0.000 0.245 151 D C -0.666 175.741 176.300 0.179 0.000 1.079 151 D CA -0.008 54.068 54.000 0.126 0.000 0.854 151 D CB 1.422 42.255 40.800 0.055 0.000 1.148 151 D HN 0.588 nan 8.370 nan 0.000 0.456 152 T N 1.444 116.098 114.554 0.166 0.000 2.864 152 T HA 0.281 4.642 4.350 0.017 0.000 0.299 152 T C 0.458 175.265 174.700 0.178 0.000 1.166 152 T CA -0.773 61.447 62.100 0.201 0.000 1.007 152 T CB 1.692 70.691 68.868 0.218 0.000 1.219 152 T HN 0.353 nan 8.240 nan 0.000 0.506 153 E N -0.264 120.023 120.200 0.144 0.000 2.079 153 E HA 0.187 4.547 4.350 0.017 0.000 0.191 153 E C -0.791 175.781 176.600 -0.048 0.000 0.961 153 E CA 0.863 57.273 56.400 0.015 0.000 0.823 153 E CB 0.089 29.739 29.700 -0.083 0.000 0.789 153 E HN 0.627 nan 8.360 nan 0.000 0.459 154 Y N -0.225 120.213 120.300 0.231 0.000 2.393 154 Y HA 0.511 5.072 4.550 0.017 0.000 0.341 154 Y C -0.163 175.851 175.900 0.190 0.000 0.988 154 Y CA -0.801 57.423 58.100 0.206 0.000 1.078 154 Y CB 1.497 40.065 38.460 0.180 0.000 1.203 154 Y HN -0.095 nan 8.280 nan 0.000 0.453 155 I N 4.127 124.889 120.570 0.320 0.000 2.530 155 I HA 0.394 4.574 4.170 0.017 0.000 0.297 155 I C -1.379 174.828 176.117 0.150 0.000 1.011 155 I CA -1.084 60.325 61.300 0.181 0.000 1.107 155 I CB 2.117 40.177 38.000 0.101 0.000 1.285 155 I HN 0.327 nan 8.210 nan 0.000 0.436 156 L N 7.140 128.386 121.223 0.037 0.000 2.372 156 L HA 0.544 4.894 4.340 0.017 0.000 0.274 156 L C -1.372 175.456 176.870 -0.070 0.000 0.988 156 L CA -0.183 54.596 54.840 -0.102 0.000 0.833 156 L CB 1.473 43.350 42.059 -0.305 0.000 1.236 156 L HN 0.428 nan 8.230 nan 0.000 0.410 157 L N 5.713 126.904 121.223 -0.054 0.000 2.275 157 L HA 0.780 5.130 4.340 0.017 0.000 0.288 157 L C 0.401 177.245 176.870 -0.042 0.000 1.046 157 L CA -0.120 54.700 54.840 -0.035 0.000 0.805 157 L CB 1.582 43.632 42.059 -0.014 0.000 1.193 157 L HN 0.848 nan 8.230 nan 0.000 0.426 158 A N 0.765 123.567 122.820 -0.029 0.000 3.165 158 A HA 0.218 4.549 4.320 0.017 0.000 0.212 158 A C 0.782 178.369 177.584 0.005 0.000 0.935 158 A CA -0.120 51.908 52.037 -0.016 0.000 1.100 158 A CB -0.171 18.810 19.000 -0.031 0.000 1.260 158 A HN 0.716 nan 8.150 nan 0.000 0.532 159 T N -2.772 111.788 114.554 0.009 0.000 3.160 159 T HA 0.424 4.785 4.350 0.017 0.000 0.257 159 T C 1.404 176.135 174.700 0.052 0.000 1.147 159 T CA 1.151 63.262 62.100 0.017 0.000 1.064 159 T CB -0.246 68.627 68.868 0.007 0.000 0.949 159 T HN 2.152 nan 8.240 nan 0.000 0.526 160 G N 1.551 110.389 108.800 0.062 0.000 2.553 160 G HA2 -0.078 3.892 3.960 0.017 0.000 0.242 160 G HA3 -0.078 3.892 3.960 0.017 0.000 0.242 160 G C -0.030 174.943 174.900 0.120 0.000 1.277 160 G CA -0.014 45.143 45.100 0.094 0.000 0.910 160 G HN 1.429 nan 8.290 nan 0.000 0.576 161 S N -2.153 113.646 115.700 0.165 0.000 2.841 161 S HA 0.842 5.322 4.470 0.017 0.000 0.318 161 S C -1.139 173.668 174.600 0.345 0.000 1.127 161 S CA 0.115 58.437 58.200 0.203 0.000 0.883 161 S CB 2.700 65.992 63.200 0.154 0.000 1.271 161 S HN 1.855 nan 8.310 nan 0.000 0.567 162 W N 0.423 121.767 121.300 0.072 0.000 3.213 162 W HA 0.570 5.241 4.660 0.018 0.000 0.318 162 W C -3.208 173.346 176.519 0.058 0.000 1.248 162 W CA -1.744 55.650 57.345 0.080 0.000 1.187 162 W CB 1.175 30.697 29.460 0.102 0.000 1.403 162 W HN 0.484 nan 8.180 nan 0.000 0.556 163 P HA -0.029 nan 4.420 nan 0.000 0.264 163 P C -0.807 176.395 177.300 -0.163 0.000 1.193 163 P CA 0.282 63.172 63.100 -0.350 0.000 0.763 163 P CB 0.604 31.937 31.700 -0.612 0.000 0.810 164 Q N 3.270 123.018 119.800 -0.086 0.000 2.314 164 Q HA 0.091 4.441 4.340 0.017 0.000 0.258 164 Q C -0.353 175.589 176.000 -0.097 0.000 0.954 164 Q CA -0.073 55.740 55.803 0.017 0.000 0.890 164 Q CB 0.368 29.123 28.738 0.027 0.000 1.210 164 Q HN 0.532 nan 8.270 nan 0.000 0.410 165 H N 3.056 122.139 119.070 0.022 0.000 2.567 165 H HA 0.359 4.926 4.556 0.017 0.000 0.345 165 H C -0.469 174.868 175.328 0.016 0.000 1.169 165 H CA -0.698 55.354 56.048 0.006 0.000 1.227 165 H CB 1.161 30.942 29.762 0.032 0.000 1.607 165 H HN 0.572 nan 8.280 nan 0.000 0.534 166 L N 0.608 121.905 121.223 0.123 0.000 2.326 166 L HA 0.197 4.547 4.340 0.017 0.000 0.278 166 L C 1.203 178.120 176.870 0.079 0.000 1.092 166 L CA -0.448 54.437 54.840 0.075 0.000 0.810 166 L CB 0.987 43.071 42.059 0.042 0.000 1.153 166 L HN 0.743 nan 8.230 nan 0.000 0.439 167 G N 5.140 113.976 108.800 0.060 0.000 3.197 167 G HA2 0.382 4.353 3.960 0.017 0.000 0.257 167 G HA3 0.382 4.353 3.960 0.017 0.000 0.257 167 G C -0.052 174.868 174.900 0.033 0.000 0.835 167 G CA -0.136 44.993 45.100 0.047 0.000 2.001 167 G HN 0.556 nan 8.290 nan 0.000 0.625 168 I N -3.895 116.694 120.570 0.032 0.000 3.108 168 I HA 0.619 4.800 4.170 0.017 0.000 0.312 168 I C -0.330 175.796 176.117 0.014 0.000 1.095 168 I CA -1.558 59.753 61.300 0.019 0.000 1.000 168 I CB 1.914 39.922 38.000 0.012 0.000 1.229 168 I HN -0.156 nan 8.210 nan 0.000 0.454 169 E N 2.280 122.484 120.200 0.007 0.000 2.292 169 E HA 0.242 4.602 4.350 0.017 0.000 0.265 169 E C 0.716 177.317 176.600 0.002 0.000 1.093 169 E CA 1.085 57.488 56.400 0.005 0.000 0.922 169 E CB 0.429 30.131 29.700 0.003 0.000 1.001 169 E HN 0.990 nan 8.360 nan 0.000 0.444 170 G N 4.903 113.706 108.800 0.006 0.000 2.132 170 G HA2 -0.321 3.649 3.960 0.017 0.000 0.228 170 G HA3 -0.321 3.649 3.960 0.017 0.000 0.228 170 G C 0.739 175.645 174.900 0.010 0.000 1.000 170 G CA 0.482 45.586 45.100 0.005 0.000 0.693 170 G HN 0.644 nan 8.290 nan 0.000 0.515 171 D N 1.181 121.593 120.400 0.020 0.000 2.123 171 D HA -0.123 4.527 4.640 0.017 0.000 0.196 171 D C 2.279 178.611 176.300 0.053 0.000 0.992 171 D CA 1.666 55.693 54.000 0.044 0.000 0.833 171 D CB -0.088 40.750 40.800 0.063 0.000 0.954 171 D HN 0.584 nan 8.370 nan 0.000 0.455 172 D N 0.124 120.543 120.400 0.033 0.000 2.311 172 D HA -0.198 4.452 4.640 0.017 0.000 0.212 172 D C 1.832 178.149 176.300 0.029 0.000 0.972 172 D CA 0.596 54.614 54.000 0.029 0.000 0.887 172 D CB -0.291 40.519 40.800 0.017 0.000 0.915 172 D HN 0.398 nan 8.370 nan 0.000 0.497 173 L N 0.201 121.436 121.223 0.019 0.000 2.592 173 L HA 0.144 4.494 4.340 0.017 0.000 0.227 173 L C 0.793 177.663 176.870 -0.001 0.000 1.127 173 L CA -0.295 54.551 54.840 0.010 0.000 0.884 173 L CB 0.380 42.442 42.059 0.005 0.000 1.065 173 L HN 0.047 nan 8.230 nan 0.000 0.457 174 C N 0.745 120.046 119.300 0.003 0.000 2.370 174 C HA 0.490 4.960 4.460 0.017 0.000 0.354 174 C C 0.678 175.653 174.990 -0.025 0.000 1.218 174 C CA -1.183 57.820 59.018 -0.024 0.000 2.154 174 C CB 0.742 28.466 27.740 -0.025 0.000 2.391 174 C HN 0.245 nan 8.230 nan 0.000 0.540 175 I N 0.961 121.486 120.570 -0.076 0.000 2.924 175 I HA 0.822 5.002 4.170 0.017 0.000 0.316 175 I C 0.421 176.421 176.117 -0.196 0.000 1.014 175 I CA -0.134 61.105 61.300 -0.102 0.000 1.106 175 I CB 1.432 39.372 38.000 -0.100 0.000 1.311 175 I HN 0.692 nan 8.210 nan 0.000 0.502 176 T N -1.458 112.936 114.554 -0.267 0.000 2.841 176 T HA 0.313 4.674 4.350 0.017 0.000 0.276 176 T C 1.050 175.496 174.700 -0.422 0.000 1.003 176 T CA -0.039 61.833 62.100 -0.379 0.000 0.995 176 T CB 1.059 69.632 68.868 -0.492 0.000 1.260 176 T HN 0.803 nan 8.240 nan 0.000 0.581 177 S N 0.834 116.246 115.700 -0.481 0.000 2.400 177 S HA -0.190 4.290 4.470 0.017 0.000 0.232 177 S C 1.693 176.100 174.600 -0.322 0.000 1.025 177 S CA 1.205 59.040 58.200 -0.608 0.000 0.993 177 S CB -1.034 61.949 63.200 -0.362 0.000 0.808 177 S HN 0.665 nan 8.310 nan 0.000 0.478 178 N N 2.233 120.783 118.700 -0.251 0.000 2.036 178 N HA -0.102 4.648 4.740 0.017 0.000 0.195 178 N C 1.709 177.116 175.510 -0.173 0.000 1.037 178 N CA 1.956 54.841 53.050 -0.275 0.000 0.855 178 N CB -0.604 37.375 38.487 -0.847 0.000 1.033 178 N HN 0.570 nan 8.380 nan 0.000 0.423 179 E N 0.407 120.467 120.200 -0.233 0.000 2.158 179 E HA 0.132 4.492 4.350 0.017 0.000 0.191 179 E C 1.859 178.551 176.600 0.152 0.000 0.982 179 E CA 0.750 57.189 56.400 0.065 0.000 0.823 179 E CB -0.314 29.401 29.700 0.024 0.000 0.766 179 E HN 0.356 nan 8.360 nan 0.000 0.468 180 A N 0.190 122.975 122.820 -0.058 0.000 1.986 180 A HA -0.184 4.147 4.320 0.017 0.000 0.220 180 A C 1.613 179.250 177.584 0.089 0.000 1.171 180 A CA 1.140 53.136 52.037 -0.068 0.000 0.640 180 A CB -0.707 17.912 19.000 -0.635 0.000 0.811 180 A HN 0.235 nan 8.150 nan 0.000 0.451 181 F N -2.453 117.606 119.950 0.182 0.000 2.558 181 F HA 0.037 4.574 4.527 0.017 0.000 0.298 181 F C 1.142 176.788 175.800 -0.257 0.000 1.119 181 F CA 0.770 58.769 58.000 -0.002 0.000 1.451 181 F CB -0.183 38.769 39.000 -0.079 0.000 1.091 181 F HN 0.317 nan 8.300 nan 0.000 0.563 182 Y N -0.756 119.772 120.300 0.379 0.000 2.612 182 Y HA 0.314 4.874 4.550 0.018 0.000 0.250 182 Y C 0.483 176.563 175.900 0.299 0.000 1.175 182 Y CA -0.839 57.446 58.100 0.309 0.000 1.205 182 Y CB -0.267 38.377 38.460 0.306 0.000 1.201 182 Y HN -0.267 nan 8.280 nan 0.000 0.532 183 L N 1.714 123.203 121.223 0.442 0.000 2.578 183 L HA -0.109 4.242 4.340 0.017 0.000 0.279 183 L C 0.996 178.152 176.870 0.476 0.000 1.227 183 L CA 0.417 55.493 54.840 0.394 0.000 0.900 183 L CB 0.608 42.876 42.059 0.349 0.000 1.144 183 L HN 0.351 nan 8.230 nan 0.000 0.496 184 D N 1.420 121.998 120.400 0.296 0.000 2.183 184 D HA -0.038 4.612 4.640 0.017 0.000 0.203 184 D C 0.446 176.917 176.300 0.284 0.000 0.969 184 D CA 1.301 55.466 54.000 0.275 0.000 0.842 184 D CB 0.531 41.432 40.800 0.168 0.000 0.957 184 D HN 0.528 nan 8.370 nan 0.000 0.484 185 E N -0.177 120.077 120.200 0.089 0.000 2.288 185 E HA 0.535 4.895 4.350 0.017 0.000 0.268 185 E C -0.930 175.346 176.600 -0.539 0.000 0.885 185 E CA -0.721 55.629 56.400 -0.084 0.000 0.767 185 E CB 2.533 32.197 29.700 -0.061 0.000 1.220 185 E HN -0.094 nan 8.360 nan 0.000 0.427 186 A N 3.813 126.205 122.820 -0.714 0.000 2.450 186 A HA 0.388 4.718 4.320 0.017 0.000 0.255 186 A C -1.934 175.351 177.584 -0.498 0.000 1.096 186 A CA -0.942 50.513 52.037 -0.969 0.000 0.778 186 A CB -0.383 18.347 19.000 -0.450 0.000 1.031 186 A HN 0.266 nan 8.150 nan 0.000 0.494 187 P HA 0.092 nan 4.420 nan 0.000 0.270 187 P C 0.206 177.380 177.300 -0.211 0.000 1.223 187 P CA -0.190 62.700 63.100 -0.351 0.000 0.785 187 P CB 1.045 32.453 31.700 -0.485 0.000 0.923 188 K N 1.367 121.689 120.400 -0.130 0.000 2.078 188 K HA 0.050 4.380 4.320 0.017 0.000 0.203 188 K C 0.709 177.283 176.600 -0.043 0.000 1.043 188 K CA 0.583 56.830 56.287 -0.067 0.000 0.960 188 K CB 0.315 32.787 32.500 -0.046 0.000 0.761 188 K HN 0.373 nan 8.250 nan 0.000 0.448 189 R N -0.063 120.420 120.500 -0.028 0.000 2.562 189 R HA 0.561 4.911 4.340 0.017 0.000 0.298 189 R C -1.417 174.934 176.300 0.084 0.000 0.961 189 R CA -0.578 55.558 56.100 0.061 0.000 0.881 189 R CB 2.133 32.469 30.300 0.061 0.000 1.159 189 R HN 0.185 nan 8.270 nan 0.000 0.450 190 A N 2.602 125.483 122.820 0.102 0.000 2.574 190 A HA 0.541 4.872 4.320 0.017 0.000 0.297 190 A C -1.968 175.433 177.584 -0.305 0.000 1.062 190 A CA -0.626 51.328 52.037 -0.139 0.000 0.686 190 A CB 1.703 20.471 19.000 -0.386 0.000 1.285 190 A HN 0.507 nan 8.150 nan 0.000 0.403 191 L N 1.414 122.299 121.223 -0.564 0.000 2.333 191 L HA 0.728 5.078 4.340 0.017 0.000 0.280 191 L C -0.959 175.765 176.870 -0.242 0.000 1.004 191 L CA -0.191 54.306 54.840 -0.573 0.000 0.820 191 L CB 1.346 42.818 42.059 -0.978 0.000 1.247 191 L HN 0.707 nan 8.230 nan 0.000 0.416 192 C N 4.673 123.911 119.300 -0.103 0.000 2.281 192 C HA 0.603 5.073 4.460 0.017 0.000 0.325 192 C C 0.000 174.965 174.990 -0.043 0.000 1.282 192 C CA -0.954 58.044 59.018 -0.033 0.000 1.640 192 C CB 0.767 28.531 27.740 0.040 0.000 2.288 192 C HN 0.545 nan 8.230 nan 0.000 0.507 193 V N 4.297 124.181 119.914 -0.050 0.000 2.364 193 V HA 0.864 4.994 4.120 0.017 0.000 0.272 193 V C 0.600 176.696 176.094 0.004 0.000 1.036 193 V CA 0.586 62.882 62.300 -0.007 0.000 0.880 193 V CB 0.609 32.420 31.823 -0.020 0.000 0.991 193 V HN 1.263 nan 8.190 nan 0.000 0.460 194 G N 3.480 112.317 108.800 0.061 0.000 2.312 194 G HA2 0.367 4.337 3.960 0.017 0.000 0.347 194 G HA3 0.367 4.337 3.960 0.017 0.000 0.347 194 G C 0.164 175.010 174.900 -0.090 0.000 1.564 194 G CA -0.246 44.883 45.100 0.049 0.000 0.981 194 G HN 0.921 nan 8.290 nan 0.000 0.678 195 G N -0.626 107.917 108.800 -0.429 0.000 3.159 195 G HA2 0.580 4.550 3.960 0.017 0.000 0.232 195 G HA3 0.580 4.550 3.960 0.017 0.000 0.232 195 G C 0.953 175.572 174.900 -0.468 0.000 1.116 195 G CA 1.198 45.757 45.100 -0.901 0.000 0.767 195 G HN 1.335 nan 8.290 nan 0.000 0.547 196 G N -0.284 108.363 108.800 -0.255 0.000 2.621 196 G HA2 0.322 4.293 3.960 0.017 0.000 0.271 196 G HA3 0.322 4.293 3.960 0.017 0.000 0.271 196 G C 0.831 175.680 174.900 -0.084 0.000 1.236 196 G CA 0.001 45.041 45.100 -0.101 0.000 0.958 196 G HN 0.299 nan 8.290 nan 0.000 0.512 197 Y N -0.915 119.327 120.300 -0.098 0.000 2.224 197 Y HA -0.030 4.531 4.550 0.017 0.000 0.289 197 Y C 2.332 178.212 175.900 -0.033 0.000 1.146 197 Y CA 1.188 59.227 58.100 -0.103 0.000 1.182 197 Y CB -0.496 37.920 38.460 -0.074 0.000 0.983 197 Y HN 0.248 nan 8.280 nan 0.000 0.524 198 I N 0.177 120.309 120.570 -0.729 0.000 2.208 198 I HA -0.314 3.867 4.170 0.017 0.000 0.245 198 I C 2.838 178.893 176.117 -0.104 0.000 1.097 198 I CA 1.776 62.821 61.300 -0.426 0.000 1.363 198 I CB -0.601 37.117 38.000 -0.471 0.000 1.051 198 I HN 0.386 nan 8.210 nan 0.000 0.413 199 S N 0.870 116.495 115.700 -0.124 0.000 2.359 199 S HA -0.152 4.329 4.470 0.017 0.000 0.224 199 S C 2.017 176.601 174.600 -0.028 0.000 1.035 199 S CA 1.415 59.579 58.200 -0.060 0.000 1.018 199 S CB -0.259 62.887 63.200 -0.090 0.000 0.876 199 S HN 0.313 nan 8.310 nan 0.000 0.448 200 I N 0.965 121.497 120.570 -0.062 0.000 2.315 200 I HA -0.133 4.047 4.170 0.017 0.000 0.248 200 I C 2.504 178.592 176.117 -0.050 0.000 1.117 200 I CA 1.182 62.448 61.300 -0.057 0.000 1.404 200 I CB -0.377 37.571 38.000 -0.087 0.000 1.071 200 I HN 0.383 nan 8.210 nan 0.000 0.419 201 E N 0.536 120.702 120.200 -0.055 0.000 2.047 201 E HA -0.198 4.162 4.350 0.017 0.000 0.191 201 E C 2.130 178.569 176.600 -0.269 0.000 0.987 201 E CA 1.345 57.671 56.400 -0.123 0.000 0.799 201 E CB -0.104 29.526 29.700 -0.117 0.000 0.752 201 E HN 0.332 nan 8.360 nan 0.000 0.449 202 F N 0.802 120.602 119.950 -0.250 0.000 2.186 202 F HA -0.122 4.415 4.527 0.016 0.000 0.299 202 F C 2.338 177.889 175.800 -0.416 0.000 1.090 202 F CA 1.054 58.773 58.000 -0.469 0.000 1.307 202 F CB -0.366 38.318 39.000 -0.527 0.000 1.019 202 F HN 0.003 nan 8.300 nan 0.000 0.489 203 A N -0.084 122.737 122.820 0.003 0.000 1.933 203 A HA -0.096 4.234 4.320 0.017 0.000 0.218 203 A C 2.524 180.139 177.584 0.052 0.000 1.175 203 A CA 1.803 53.888 52.037 0.080 0.000 0.628 203 A CB -1.529 17.503 19.000 0.053 0.000 0.814 203 A HN 0.404 nan 8.150 nan 0.000 0.444 204 G N -0.444 108.347 108.800 -0.014 0.000 2.430 204 G HA2 -0.023 3.948 3.960 0.017 0.000 0.216 204 G HA3 -0.023 3.948 3.960 0.017 0.000 0.216 204 G C 1.479 176.394 174.900 0.026 0.000 1.146 204 G CA 0.886 45.989 45.100 0.005 0.000 0.793 204 G HN 0.470 nan 8.290 nan 0.000 0.537 205 I N -0.005 120.527 120.570 -0.062 0.000 2.193 205 I HA -0.059 4.122 4.170 0.017 0.000 0.240 205 I C 2.339 178.607 176.117 0.251 0.000 1.084 205 I CA 0.739 62.051 61.300 0.021 0.000 1.365 205 I CB -0.250 37.587 38.000 -0.272 0.000 1.064 205 I HN 0.010 nan 8.210 nan 0.000 0.410 206 F N 0.936 121.009 119.950 0.205 0.000 2.161 206 F HA -0.232 4.304 4.527 0.015 0.000 0.300 206 F C 2.358 178.227 175.800 0.116 0.000 1.089 206 F CA 1.259 59.340 58.000 0.135 0.000 1.282 206 F CB -1.491 37.542 39.000 0.055 0.000 1.010 206 F HN 0.225 nan 8.300 nan 0.000 0.485 207 N N 0.147 119.006 118.700 0.266 0.000 2.272 207 N HA -0.172 4.578 4.740 0.017 0.000 0.185 207 N C 1.788 177.375 175.510 0.129 0.000 1.014 207 N CA 1.047 54.191 53.050 0.157 0.000 0.870 207 N CB 0.008 38.555 38.487 0.100 0.000 0.975 207 N HN 0.283 nan 8.380 nan 0.000 0.433 208 A N -0.707 122.210 122.820 0.162 0.000 1.997 208 A HA 0.034 4.364 4.320 0.017 0.000 0.212 208 A C 1.149 178.706 177.584 -0.045 0.000 1.178 208 A CA 0.380 52.443 52.037 0.043 0.000 0.698 208 A CB -0.354 18.654 19.000 0.013 0.000 0.842 208 A HN 0.386 nan 8.150 nan 0.000 0.458 209 Y N 1.258 121.679 120.300 0.201 0.000 2.466 209 Y HA 0.107 4.670 4.550 0.020 0.000 0.272 209 Y C 1.101 177.071 175.900 0.117 0.000 1.169 209 Y CA 0.174 58.412 58.100 0.229 0.000 1.285 209 Y CB 0.080 38.819 38.460 0.465 0.000 1.078 209 Y HN 0.331 nan 8.280 nan 0.000 0.523 210 K N 0.843 121.341 120.400 0.164 0.000 2.276 210 K HA 0.477 4.807 4.320 0.017 0.000 0.259 210 K C 0.107 176.735 176.600 0.046 0.000 1.001 210 K CA -0.257 56.070 56.287 0.067 0.000 0.927 210 K CB 0.793 33.324 32.500 0.051 0.000 0.969 210 K HN 0.007 nan 8.250 nan 0.000 0.490 211 A N 2.469 125.302 122.820 0.021 0.000 2.477 211 A HA 0.105 4.435 4.320 0.017 0.000 0.246 211 A C 0.042 177.635 177.584 0.015 0.000 1.078 211 A CA -0.336 51.712 52.037 0.018 0.000 0.770 211 A CB 0.097 19.101 19.000 0.006 0.000 1.011 211 A HN 0.768 nan 8.150 nan 0.000 0.494 212 R N 1.168 121.678 120.500 0.015 0.000 2.623 212 R HA 0.398 4.748 4.340 0.017 0.000 0.271 212 R C 1.414 177.720 176.300 0.009 0.000 1.043 212 R CA 1.807 57.915 56.100 0.013 0.000 1.083 212 R CB 0.128 30.436 30.300 0.013 0.000 0.974 212 R HN 1.742 nan 8.270 nan 0.000 0.436 213 G N 1.416 110.221 108.800 0.008 0.000 2.217 213 G HA2 -0.226 3.745 3.960 0.017 0.000 0.246 213 G HA3 -0.226 3.745 3.960 0.017 0.000 0.246 213 G C 0.481 175.383 174.900 0.003 0.000 0.990 213 G CA -0.071 45.032 45.100 0.004 0.000 0.627 213 G HN 0.960 nan 8.290 nan 0.000 0.522 214 G N -1.251 107.553 108.800 0.006 0.000 2.588 214 G HA2 0.556 4.527 3.960 0.017 0.000 0.278 214 G HA3 0.556 4.527 3.960 0.017 0.000 0.278 214 G C -0.249 174.664 174.900 0.021 0.000 1.307 214 G CA 0.317 45.422 45.100 0.007 0.000 1.016 214 G HN 0.493 nan 8.290 nan 0.000 0.503 215 Q N -1.833 117.989 119.800 0.036 0.000 2.479 215 Q HA 0.430 4.781 4.340 0.017 0.000 0.276 215 Q C -1.884 174.166 176.000 0.083 0.000 0.989 215 Q CA -0.608 55.229 55.803 0.057 0.000 0.864 215 Q CB 2.839 31.614 28.738 0.062 0.000 1.444 215 Q HN 0.491 nan 8.270 nan 0.000 0.388 216 V N 2.306 122.270 119.914 0.083 0.000 2.588 216 V HA 0.503 4.633 4.120 0.017 0.000 0.304 216 V C -1.586 174.552 176.094 0.073 0.000 1.042 216 V CA -0.385 61.967 62.300 0.087 0.000 0.877 216 V CB 1.995 33.892 31.823 0.123 0.000 0.996 216 V HN 0.691 nan 8.190 nan 0.000 0.425 217 D N 4.535 124.967 120.400 0.054 0.000 2.248 217 D HA 0.558 5.209 4.640 0.017 0.000 0.246 217 D C -1.014 175.278 176.300 -0.013 0.000 1.027 217 D CA -0.060 53.959 54.000 0.033 0.000 0.853 217 D CB 2.205 43.060 40.800 0.092 0.000 1.243 217 D HN 0.485 nan 8.370 nan 0.000 0.462 218 L N 1.718 122.938 121.223 -0.005 0.000 2.342 218 L HA 0.700 5.050 4.340 0.017 0.000 0.276 218 L C -1.146 175.727 176.870 0.005 0.000 0.997 218 L CA -0.663 54.175 54.840 -0.002 0.000 0.838 218 L CB 1.156 43.215 42.059 -0.000 0.000 1.224 218 L HN 0.389 nan 8.230 nan 0.000 0.416 219 A N 4.637 127.469 122.820 0.020 0.000 2.276 219 A HA 0.636 4.967 4.320 0.017 0.000 0.316 219 A C -1.717 175.943 177.584 0.127 0.000 1.229 219 A CA -0.355 51.705 52.037 0.040 0.000 0.851 219 A CB 0.440 19.486 19.000 0.077 0.000 1.165 219 A HN 0.687 nan 8.150 nan 0.000 0.513 220 Y N 1.901 122.170 120.300 -0.051 0.000 2.442 220 Y HA 0.428 4.988 4.550 0.017 0.000 0.344 220 Y C 1.046 176.901 175.900 -0.074 0.000 0.976 220 Y CA -1.311 56.755 58.100 -0.056 0.000 1.040 220 Y CB 1.575 39.994 38.460 -0.069 0.000 1.228 220 Y HN 0.829 nan 8.280 nan 0.000 0.451 221 R N 2.487 122.584 120.500 -0.671 0.000 2.103 221 R HA -0.098 4.252 4.340 0.017 0.000 0.242 221 R C 0.905 176.709 176.300 -0.827 0.000 1.142 221 R CA 1.464 57.191 56.100 -0.621 0.000 0.960 221 R CB -0.351 29.695 30.300 -0.425 0.000 0.858 221 R HN 0.854 nan 8.270 nan 0.000 0.439 222 G N -0.031 107.907 108.800 -1.438 0.000 2.531 222 G HA2 -0.013 3.957 3.960 0.017 0.000 0.281 222 G HA3 -0.013 3.957 3.960 0.017 0.000 0.281 222 G C 0.248 174.607 174.900 -0.902 0.000 1.382 222 G CA -0.056 44.522 45.100 -0.870 0.000 1.045 222 G HN 0.236 nan 8.290 nan 0.000 0.533 223 D N -1.334 118.753 120.400 -0.521 0.000 2.120 223 D HA -0.034 4.616 4.640 0.017 0.000 0.202 223 D C 0.807 177.100 176.300 -0.011 0.000 0.972 223 D CA 0.864 54.724 54.000 -0.235 0.000 0.837 223 D CB 0.199 41.046 40.800 0.079 0.000 0.989 223 D HN 0.225 nan 8.370 nan 0.000 0.469 224 M N 1.170 120.824 119.600 0.090 0.000 2.395 224 M HA 0.360 4.850 4.480 0.017 0.000 0.307 224 M C 0.026 176.414 176.300 0.147 0.000 1.091 224 M CA -1.043 54.318 55.300 0.102 0.000 0.919 224 M CB 3.303 35.941 32.600 0.063 0.000 1.662 224 M HN -0.061 nan 8.290 nan 0.000 0.440 225 I N -0.116 120.473 120.570 0.032 0.000 3.045 225 I HA 0.061 4.241 4.170 0.017 0.000 0.288 225 I C 0.174 176.180 176.117 -0.184 0.000 1.238 225 I CA -0.651 60.521 61.300 -0.213 0.000 1.396 225 I CB 0.183 38.081 38.000 -0.170 0.000 1.355 225 I HN 0.739 nan 8.210 nan 0.000 0.601 226 L N 2.616 123.677 121.223 -0.269 0.000 3.550 226 L HA -0.153 4.197 4.340 0.017 0.000 0.523 226 L C 0.218 177.163 176.870 0.125 0.000 1.312 226 L CA 0.822 55.598 54.840 -0.107 0.000 0.864 226 L CB -1.182 40.731 42.059 -0.243 0.000 1.592 226 L HN 0.727 nan 8.230 nan 0.000 0.859 227 R N 0.973 121.528 120.500 0.092 0.000 2.640 227 R HA 0.407 4.758 4.340 0.017 0.000 0.270 227 R C 1.541 177.959 176.300 0.197 0.000 1.024 227 R CA 0.852 57.038 56.100 0.143 0.000 1.085 227 R CB -0.106 30.269 30.300 0.126 0.000 0.963 227 R HN 0.750 nan 8.270 nan 0.000 0.426 228 G N 1.299 110.162 108.800 0.105 0.000 2.195 228 G HA2 -0.271 3.700 3.960 0.017 0.000 0.246 228 G HA3 -0.271 3.700 3.960 0.017 0.000 0.246 228 G C -0.112 174.668 174.900 -0.199 0.000 0.984 228 G CA -0.259 44.816 45.100 -0.041 0.000 0.633 228 G HN 0.451 nan 8.290 nan 0.000 0.525 229 F N 1.173 121.109 119.950 -0.024 0.000 2.457 229 F HA 0.548 5.086 4.527 0.018 0.000 0.330 229 F C 0.729 176.472 175.800 -0.095 0.000 1.069 229 F CA -0.738 57.235 58.000 -0.046 0.000 1.009 229 F CB 0.735 39.711 39.000 -0.041 0.000 1.276 229 F HN -0.022 nan 8.300 nan 0.000 0.492 230 D N 0.584 120.983 120.400 -0.001 0.000 2.487 230 D HA -0.043 4.608 4.640 0.017 0.000 0.243 230 D C 0.800 177.095 176.300 -0.008 0.000 1.154 230 D CA 0.381 54.300 54.000 -0.135 0.000 0.876 230 D CB 1.154 41.787 40.800 -0.278 0.000 1.161 230 D HN 0.500 nan 8.370 nan 0.000 0.478 231 S N 3.641 119.342 115.700 0.001 0.000 2.399 231 S HA -0.148 4.333 4.470 0.017 0.000 0.231 231 S C 1.520 176.138 174.600 0.030 0.000 1.022 231 S CA 0.659 58.877 58.200 0.031 0.000 0.983 231 S CB 0.118 63.343 63.200 0.041 0.000 0.803 231 S HN 0.581 nan 8.310 nan 0.000 0.480 232 E N 0.770 120.989 120.200 0.030 0.000 2.107 232 E HA 0.025 4.385 4.350 0.017 0.000 0.191 232 E C 1.914 178.521 176.600 0.012 0.000 0.982 232 E CA 0.547 56.966 56.400 0.031 0.000 0.809 232 E CB -0.261 29.471 29.700 0.052 0.000 0.756 232 E HN 0.332 nan 8.360 nan 0.000 0.459 233 L N 0.690 121.915 121.223 0.005 0.000 2.156 233 L HA -0.068 4.282 4.340 0.017 0.000 0.208 233 L C 2.300 179.154 176.870 -0.026 0.000 1.095 233 L CA 1.291 56.122 54.840 -0.015 0.000 0.770 233 L CB -0.313 41.745 42.059 -0.001 0.000 0.914 233 L HN -0.038 nan 8.230 nan 0.000 0.439 234 R N -0.990 119.506 120.500 -0.007 0.000 2.092 234 R HA -0.131 4.219 4.340 0.017 0.000 0.231 234 R C 2.209 178.499 176.300 -0.017 0.000 1.119 234 R CA 0.764 56.853 56.100 -0.019 0.000 0.970 234 R CB -0.244 30.063 30.300 0.011 0.000 0.864 234 R HN 0.085 nan 8.270 nan 0.000 0.440 235 K N 0.824 121.223 120.400 -0.002 0.000 2.025 235 K HA -0.167 4.163 4.320 0.017 0.000 0.207 235 K C 2.089 178.684 176.600 -0.008 0.000 1.049 235 K CA 1.562 57.850 56.287 0.002 0.000 0.933 235 K CB 0.008 32.515 32.500 0.012 0.000 0.714 235 K HN 0.008 nan 8.250 nan 0.000 0.438 236 Q N 0.998 120.790 119.800 -0.014 0.000 2.119 236 Q HA -0.020 4.330 4.340 0.017 0.000 0.201 236 Q C 2.105 178.088 176.000 -0.028 0.000 0.972 236 Q CA 1.090 56.882 55.803 -0.018 0.000 0.847 236 Q CB -0.334 28.387 28.738 -0.027 0.000 0.903 236 Q HN 0.298 nan 8.270 nan 0.000 0.433 237 L N -0.146 121.049 121.223 -0.047 0.000 2.012 237 L HA -0.243 4.108 4.340 0.017 0.000 0.210 237 L C 1.889 178.733 176.870 -0.045 0.000 1.073 237 L CA 2.055 56.860 54.840 -0.059 0.000 0.748 237 L CB -0.725 41.279 42.059 -0.090 0.000 0.891 237 L HN 0.342 nan 8.230 nan 0.000 0.431 238 T N -0.449 114.081 114.554 -0.040 0.000 2.635 238 T HA -0.211 4.150 4.350 0.017 0.000 0.267 238 T C 1.687 176.367 174.700 -0.033 0.000 1.040 238 T CA 1.603 63.683 62.100 -0.033 0.000 1.156 238 T CB -0.168 68.688 68.868 -0.020 0.000 0.863 238 T HN 0.344 nan 8.240 nan 0.000 0.430 239 E N 1.199 121.384 120.200 -0.025 0.000 2.150 239 E HA -0.083 4.278 4.350 0.017 0.000 0.193 239 E C 2.319 178.891 176.600 -0.046 0.000 0.985 239 E CA 0.940 57.322 56.400 -0.031 0.000 0.814 239 E CB -0.283 29.409 29.700 -0.013 0.000 0.752 239 E HN 0.618 nan 8.360 nan 0.000 0.466 240 Q N -0.049 119.744 119.800 -0.012 0.000 2.230 240 Q HA 0.024 4.374 4.340 0.017 0.000 0.202 240 Q C 2.348 178.323 176.000 -0.043 0.000 0.963 240 Q CA 0.454 56.273 55.803 0.028 0.000 0.866 240 Q CB 0.097 28.900 28.738 0.107 0.000 0.931 240 Q HN 0.265 nan 8.270 nan 0.000 0.452 241 L N -0.083 121.112 121.223 -0.047 0.000 2.044 241 L HA -0.152 4.199 4.340 0.017 0.000 0.205 241 L C 2.440 179.259 176.870 -0.084 0.000 1.075 241 L CA 1.077 55.886 54.840 -0.051 0.000 0.747 241 L CB -0.333 41.702 42.059 -0.040 0.000 0.903 241 L HN 0.152 nan 8.230 nan 0.000 0.435 242 R N 0.124 120.571 120.500 -0.089 0.000 2.083 242 R HA -0.183 4.167 4.340 0.017 0.000 0.237 242 R C 2.374 178.572 176.300 -0.170 0.000 1.137 242 R CA 1.523 57.563 56.100 -0.100 0.000 0.951 242 R CB -0.561 29.692 30.300 -0.079 0.000 0.851 242 R HN 0.356 nan 8.270 nan 0.000 0.434 243 A N 0.780 123.432 122.820 -0.281 0.000 2.019 243 A HA -0.166 4.164 4.320 0.017 0.000 0.219 243 A C 1.700 178.960 177.584 -0.540 0.000 1.164 243 A CA 1.289 53.014 52.037 -0.521 0.000 0.644 243 A CB -0.544 17.853 19.000 -1.006 0.000 0.805 243 A HN 0.400 nan 8.150 nan 0.000 0.449 244 N N -1.157 117.334 118.700 -0.349 0.000 2.314 244 N HA 0.184 4.935 4.740 0.017 0.000 0.200 244 N C 0.888 176.347 175.510 -0.085 0.000 1.135 244 N CA 0.598 53.548 53.050 -0.166 0.000 0.835 244 N CB 0.032 38.495 38.487 -0.040 0.000 0.989 244 N HN 0.520 nan 8.380 nan 0.000 0.478 245 G N 1.538 110.279 108.800 -0.098 0.000 2.159 245 G HA2 -0.240 3.731 3.960 0.017 0.000 0.227 245 G HA3 -0.240 3.731 3.960 0.017 0.000 0.227 245 G C 0.069 174.954 174.900 -0.025 0.000 0.986 245 G CA 0.249 45.318 45.100 -0.052 0.000 0.651 245 G HN 0.442 nan 8.290 nan 0.000 0.523 246 I N -0.877 119.679 120.570 -0.024 0.000 2.440 246 I HA 0.753 4.933 4.170 0.017 0.000 0.294 246 I C -0.195 175.916 176.117 -0.010 0.000 0.995 246 I CA -1.197 60.103 61.300 0.000 0.000 1.306 246 I CB 1.442 39.450 38.000 0.013 0.000 1.407 246 I HN -0.008 nan 8.210 nan 0.000 0.501 247 N N 5.754 124.457 118.700 0.004 0.000 2.462 247 N HA 0.257 5.008 4.740 0.017 0.000 0.242 247 N C -1.164 174.340 175.510 -0.011 0.000 1.010 247 N CA -0.480 52.567 53.050 -0.005 0.000 0.939 247 N CB 1.131 39.621 38.487 0.006 0.000 1.127 247 N HN 0.535 nan 8.380 nan 0.000 0.509 248 V N 5.418 125.321 119.914 -0.017 0.000 2.356 248 V HA 0.230 4.360 4.120 0.017 0.000 0.258 248 V C 0.683 176.765 176.094 -0.019 0.000 1.065 248 V CA -0.347 61.945 62.300 -0.013 0.000 0.935 248 V CB -0.430 31.387 31.823 -0.011 0.000 1.061 248 V HN 0.504 nan 8.190 nan 0.000 0.484 249 R N 3.093 123.573 120.500 -0.035 0.000 2.296 249 R HA 0.312 4.663 4.340 0.017 0.000 0.327 249 R C 0.306 176.583 176.300 -0.040 0.000 1.137 249 R CA -0.223 55.835 56.100 -0.070 0.000 1.020 249 R CB 0.658 30.860 30.300 -0.163 0.000 1.110 249 R HN 0.560 nan 8.270 nan 0.000 0.499 250 T N 2.171 116.718 114.554 -0.011 0.000 2.899 250 T HA 0.028 4.389 4.350 0.017 0.000 0.295 250 T C 0.392 175.088 174.700 -0.006 0.000 1.033 250 T CA -0.019 62.071 62.100 -0.016 0.000 1.084 250 T CB 0.315 69.195 68.868 0.020 0.000 0.979 250 T HN 0.674 nan 8.240 nan 0.000 0.532 251 H N 0.881 119.888 119.070 -0.105 0.000 2.713 251 H HA -0.115 4.451 4.556 0.017 0.000 0.311 251 H C -0.146 175.124 175.328 -0.097 0.000 1.175 251 H CA 0.634 56.610 56.048 -0.120 0.000 1.143 251 H CB -0.793 28.920 29.762 -0.083 0.000 1.434 251 H HN 0.513 nan 8.280 nan 0.000 0.418 252 E N 0.820 120.999 120.200 -0.035 0.000 2.248 252 E HA 0.462 4.822 4.350 0.017 0.000 0.267 252 E C -0.190 176.439 176.600 0.049 0.000 0.877 252 E CA -0.774 55.611 56.400 -0.026 0.000 0.759 252 E CB 2.474 32.062 29.700 -0.186 0.000 1.182 252 E HN 0.392 nan 8.360 nan 0.000 0.418 253 N N 2.169 120.956 118.700 0.145 0.000 2.336 253 N HA 0.371 5.121 4.740 0.017 0.000 0.290 253 N C -2.947 172.691 175.510 0.213 0.000 1.058 253 N CA -1.625 51.509 53.050 0.140 0.000 0.865 253 N CB 1.862 40.384 38.487 0.059 0.000 1.581 253 N HN -0.017 nan 8.380 nan 0.000 0.480 254 P HA 0.038 nan 4.420 nan 0.000 0.264 254 P C -0.689 176.613 177.300 0.004 0.000 1.179 254 P CA 0.287 63.392 63.100 0.008 0.000 0.763 254 P CB 0.985 32.663 31.700 -0.037 0.000 0.806 255 A N 3.400 126.195 122.820 -0.042 0.000 1.964 255 A HA 0.248 4.579 4.320 0.017 0.000 0.198 255 A C 0.011 177.577 177.584 -0.030 0.000 1.599 255 A CA 0.890 52.918 52.037 -0.015 0.000 0.968 255 A CB 0.227 19.229 19.000 0.004 0.000 1.029 255 A HN 0.461 nan 8.150 nan 0.000 0.508 256 K N -0.201 120.162 120.400 -0.061 0.000 2.468 256 K HA 0.628 4.959 4.320 0.017 0.000 0.252 256 K C -1.695 174.866 176.600 -0.065 0.000 0.932 256 K CA -0.393 55.870 56.287 -0.040 0.000 0.794 256 K CB 3.098 35.592 32.500 -0.010 0.000 1.241 256 K HN 0.062 nan 8.250 nan 0.000 0.428 257 V N 1.193 121.085 119.914 -0.038 0.000 2.588 257 V HA 0.610 4.741 4.120 0.017 0.000 0.304 257 V C -0.517 175.580 176.094 0.005 0.000 1.042 257 V CA -0.859 61.420 62.300 -0.034 0.000 0.877 257 V CB 1.596 33.396 31.823 -0.039 0.000 0.996 257 V HN 0.954 nan 8.190 nan 0.000 0.425 258 T N 0.606 115.181 114.554 0.035 0.000 2.876 258 T HA 0.546 4.906 4.350 0.017 0.000 0.289 258 T C -0.712 174.013 174.700 0.042 0.000 1.014 258 T CA -0.879 61.244 62.100 0.038 0.000 0.986 258 T CB 2.013 70.907 68.868 0.043 0.000 1.021 258 T HN 0.628 nan 8.240 nan 0.000 0.458 259 K N 2.767 123.180 120.400 0.022 0.000 2.322 259 K HA 0.188 4.518 4.320 0.017 0.000 0.283 259 K C -0.091 176.517 176.600 0.014 0.000 1.042 259 K CA -0.531 55.767 56.287 0.018 0.000 0.958 259 K CB 0.360 32.866 32.500 0.010 0.000 0.984 259 K HN 0.585 nan 8.250 nan 0.000 0.473 260 N N 1.732 120.443 118.700 0.018 0.000 2.413 260 N HA 0.065 4.815 4.740 0.017 0.000 0.266 260 N C 0.845 176.353 175.510 -0.004 0.000 1.238 260 N CA 0.121 53.173 53.050 0.003 0.000 0.972 260 N CB 1.145 39.638 38.487 0.010 0.000 1.210 260 N HN 0.672 nan 8.380 nan 0.000 0.547 261 A N 0.666 123.479 122.820 -0.012 0.000 1.865 261 A HA -0.191 4.140 4.320 0.017 0.000 0.217 261 A C 0.902 178.482 177.584 -0.007 0.000 1.191 261 A CA 1.904 53.935 52.037 -0.010 0.000 0.623 261 A CB -0.620 18.372 19.000 -0.014 0.000 0.826 261 A HN 0.796 nan 8.150 nan 0.000 0.444 262 D N -1.240 119.156 120.400 -0.007 0.000 2.841 262 D HA 0.309 4.959 4.640 0.017 0.000 0.244 262 D C 1.111 177.408 176.300 -0.005 0.000 1.228 262 D CA 0.721 54.718 54.000 -0.007 0.000 0.872 262 D CB -0.903 39.891 40.800 -0.009 0.000 1.082 262 D HN 0.731 nan 8.370 nan 0.000 0.457 263 G N 0.577 109.376 108.800 -0.002 0.000 2.451 263 G HA2 -0.379 3.591 3.960 0.017 0.000 0.253 263 G HA3 -0.379 3.591 3.960 0.017 0.000 0.253 263 G C 0.723 175.623 174.900 -0.001 0.000 1.033 263 G CA 1.030 46.129 45.100 -0.001 0.000 0.633 263 G HN 0.864 nan 8.290 nan 0.000 0.537 264 T N -0.838 113.715 114.554 -0.001 0.000 2.856 264 T HA 0.582 4.942 4.350 0.017 0.000 0.306 264 T C 0.400 175.112 174.700 0.020 0.000 1.062 264 T CA 0.155 62.257 62.100 0.003 0.000 1.083 264 T CB 1.444 70.308 68.868 -0.006 0.000 0.984 264 T HN 0.518 nan 8.240 nan 0.000 0.542 265 R N 0.523 121.042 120.500 0.031 0.000 2.428 265 R HA 0.487 4.837 4.340 0.017 0.000 0.294 265 R C -0.560 175.770 176.300 0.050 0.000 1.000 265 R CA -0.611 55.516 56.100 0.044 0.000 0.960 265 R CB 0.750 31.072 30.300 0.037 0.000 1.076 265 R HN 0.840 nan 8.270 nan 0.000 0.475 266 H N 0.896 119.949 119.070 -0.027 0.000 2.457 266 H HA 0.610 5.177 4.556 0.017 0.000 0.335 266 H C -1.332 173.954 175.328 -0.070 0.000 1.115 266 H CA -0.628 55.386 56.048 -0.055 0.000 1.219 266 H CB 1.288 31.016 29.762 -0.057 0.000 1.471 266 H HN 0.264 nan 8.280 nan 0.000 0.491 267 V N 6.298 125.851 119.914 -0.603 0.000 2.709 267 V HA 0.471 4.602 4.120 0.017 0.000 0.308 267 V C -1.351 174.370 176.094 -0.621 0.000 1.062 267 V CA -0.668 61.346 62.300 -0.478 0.000 0.901 267 V CB 1.950 33.507 31.823 -0.442 0.000 1.003 267 V HN 0.646 nan 8.190 nan 0.000 0.425 268 V N 7.680 127.366 119.914 -0.380 0.000 2.350 268 V HA 0.480 4.610 4.120 0.017 0.000 0.276 268 V C -0.210 175.711 176.094 -0.288 0.000 1.028 268 V CA -0.365 61.803 62.300 -0.220 0.000 0.860 268 V CB 1.005 32.808 31.823 -0.033 0.000 0.990 268 V HN 0.723 nan 8.190 nan 0.000 0.453 269 F N 2.002 121.959 119.950 0.012 0.000 2.380 269 F HA 0.292 4.829 4.527 0.016 0.000 0.325 269 F C 1.673 177.483 175.800 0.015 0.000 1.136 269 F CA -0.420 57.589 58.000 0.015 0.000 1.171 269 F CB 0.609 39.620 39.000 0.018 0.000 1.230 269 F HN 0.529 nan 8.300 nan 0.000 0.554 270 E N 0.055 120.378 120.200 0.204 0.000 2.331 270 E HA -0.158 4.202 4.350 0.017 0.000 0.199 270 E C 1.646 178.304 176.600 0.098 0.000 1.008 270 E CA 1.327 57.795 56.400 0.113 0.000 0.843 270 E CB -0.065 29.687 29.700 0.086 0.000 0.761 270 E HN 0.597 nan 8.360 nan 0.000 0.507 271 S N -1.104 114.671 115.700 0.124 0.000 2.593 271 S HA 0.168 4.649 4.470 0.017 0.000 0.217 271 S C 1.539 176.191 174.600 0.086 0.000 0.966 271 S CA 0.207 58.456 58.200 0.082 0.000 0.914 271 S CB 0.557 63.792 63.200 0.059 0.000 0.776 271 S HN 0.335 nan 8.310 nan 0.000 0.523 272 G N 0.866 109.732 108.800 0.110 0.000 2.143 272 G HA2 -0.125 3.846 3.960 0.017 0.000 0.248 272 G HA3 -0.125 3.846 3.960 0.017 0.000 0.248 272 G C 0.211 175.186 174.900 0.125 0.000 0.991 272 G CA -0.052 45.106 45.100 0.096 0.000 0.689 272 G HN 1.196 nan 8.290 nan 0.000 0.522 273 A N -0.524 122.411 122.820 0.193 0.000 2.322 273 A HA 0.766 5.096 4.320 0.017 0.000 0.269 273 A C 0.315 178.112 177.584 0.355 0.000 1.094 273 A CA 0.160 52.338 52.037 0.236 0.000 0.807 273 A CB 0.668 19.779 19.000 0.186 0.000 1.047 273 A HN 0.496 nan 8.150 nan 0.000 0.487 274 E N -0.733 119.622 120.200 0.258 0.000 2.393 274 E HA 0.696 5.056 4.350 0.017 0.000 0.273 274 E C -0.895 175.740 176.600 0.058 0.000 0.918 274 E CA -0.739 55.718 56.400 0.095 0.000 0.773 274 E CB 2.439 32.211 29.700 0.121 0.000 1.275 274 E HN 1.023 nan 8.360 nan 0.000 0.451 275 A N 1.857 124.551 122.820 -0.210 0.000 2.597 275 A HA 0.445 4.775 4.320 0.017 0.000 0.292 275 A C -1.858 175.380 177.584 -0.576 0.000 1.057 275 A CA -0.850 51.021 52.037 -0.276 0.000 0.674 275 A CB 1.525 20.453 19.000 -0.120 0.000 1.278 275 A HN 0.555 nan 8.150 nan 0.000 0.416 276 D N 0.027 120.073 120.400 -0.590 0.000 2.252 276 D HA 0.662 5.312 4.640 0.017 0.000 0.245 276 D C -1.574 174.310 176.300 -0.694 0.000 1.009 276 D CA 0.344 54.080 54.000 -0.441 0.000 0.870 276 D CB 1.751 42.461 40.800 -0.151 0.000 1.251 276 D HN 0.404 nan 8.370 nan 0.000 0.460 277 Y N -0.135 120.129 120.300 -0.061 0.000 2.562 277 Y HA 0.117 4.677 4.550 0.016 0.000 0.345 277 Y C 0.525 176.372 175.900 -0.088 0.000 1.045 277 Y CA -0.765 57.290 58.100 -0.074 0.000 1.028 277 Y CB 1.593 40.004 38.460 -0.083 0.000 1.297 277 Y HN 0.202 nan 8.280 nan 0.000 0.463 278 D N 0.179 120.611 120.400 0.053 0.000 2.137 278 D HA 0.055 4.705 4.640 0.017 0.000 0.202 278 D C -0.460 175.800 176.300 -0.067 0.000 0.970 278 D CA 1.351 55.330 54.000 -0.036 0.000 0.837 278 D CB 0.456 41.199 40.800 -0.095 0.000 0.981 278 D HN 0.100 nan 8.370 nan 0.000 0.475 279 V N 0.537 120.383 119.914 -0.113 0.000 2.789 279 V HA 0.374 4.504 4.120 0.017 0.000 0.311 279 V C -0.889 175.095 176.094 -0.184 0.000 1.073 279 V CA -0.832 61.361 62.300 -0.179 0.000 0.921 279 V CB 2.619 34.237 31.823 -0.342 0.000 1.009 279 V HN -0.225 nan 8.190 nan 0.000 0.426 280 V N 5.587 125.409 119.914 -0.154 0.000 2.376 280 V HA 0.481 4.612 4.120 0.017 0.000 0.287 280 V C -0.158 175.843 176.094 -0.155 0.000 1.015 280 V CA -0.336 61.857 62.300 -0.179 0.000 0.834 280 V CB 1.508 33.254 31.823 -0.128 0.000 1.001 280 V HN 0.869 nan 8.190 nan 0.000 0.428 281 M N 6.135 125.640 119.600 -0.158 0.000 2.149 281 M HA 0.559 5.049 4.480 0.017 0.000 0.342 281 M C -1.244 174.960 176.300 -0.160 0.000 1.068 281 M CA -0.605 54.599 55.300 -0.159 0.000 0.991 281 M CB 1.112 33.634 32.600 -0.131 0.000 1.596 281 M HN 0.524 nan 8.290 nan 0.000 0.439 282 L N 5.188 126.297 121.223 -0.189 0.000 2.313 282 L HA 0.468 4.818 4.340 0.017 0.000 0.282 282 L C 0.236 176.974 176.870 -0.219 0.000 1.092 282 L CA -0.373 54.357 54.840 -0.183 0.000 0.831 282 L CB 1.026 42.954 42.059 -0.219 0.000 1.159 282 L HN 0.872 nan 8.230 nan 0.000 0.442 283 A N 4.928 127.649 122.820 -0.165 0.000 3.297 283 A HA 0.406 4.736 4.320 0.017 0.000 0.304 283 A C 0.616 178.129 177.584 -0.119 0.000 0.963 283 A CA -0.428 51.503 52.037 -0.175 0.000 0.935 283 A CB -0.147 18.751 19.000 -0.170 0.000 1.093 283 A HN 0.853 nan 8.150 nan 0.000 0.480 284 I N -3.310 117.199 120.570 -0.101 0.000 3.883 284 I HA 0.613 4.794 4.170 0.017 0.000 0.326 284 I C 0.705 176.812 176.117 -0.016 0.000 1.283 284 I CA 0.242 61.522 61.300 -0.034 0.000 1.161 284 I CB 0.461 38.455 38.000 -0.011 0.000 1.012 284 I HN 0.434 nan 8.210 nan 0.000 0.421 285 G N 1.230 110.004 108.800 -0.042 0.000 2.341 285 G HA2 0.340 4.310 3.960 0.017 0.000 0.293 285 G HA3 0.340 4.310 3.960 0.017 0.000 0.293 285 G C -1.738 173.154 174.900 -0.013 0.000 1.298 285 G CA -1.077 44.021 45.100 -0.003 0.000 0.868 285 G HN 0.100 nan 8.290 nan 0.000 0.540 286 R N -0.257 120.262 120.500 0.032 0.000 2.533 286 R HA 0.608 4.959 4.340 0.017 0.000 0.288 286 R C -0.346 176.010 176.300 0.094 0.000 1.039 286 R CA -0.630 55.502 56.100 0.055 0.000 0.909 286 R CB 1.797 32.137 30.300 0.067 0.000 1.195 286 R HN 1.287 nan 8.270 nan 0.000 0.438 287 V N -0.013 119.981 119.914 0.134 0.000 2.612 287 V HA 0.590 4.721 4.120 0.017 0.000 0.301 287 V C -2.425 173.752 176.094 0.138 0.000 1.046 287 V CA -2.928 59.450 62.300 0.130 0.000 0.946 287 V CB 1.613 33.523 31.823 0.144 0.000 1.003 287 V HN 0.469 nan 8.190 nan 0.000 0.459 288 P HA 0.099 nan 4.420 nan 0.000 0.261 288 P C -0.476 176.883 177.300 0.098 0.000 1.183 288 P CA 0.323 63.478 63.100 0.091 0.000 0.761 288 P CB 0.188 31.924 31.700 0.061 0.000 0.785 289 R N 2.847 123.408 120.500 0.101 0.000 2.429 289 R HA 0.148 4.498 4.340 0.017 0.000 0.302 289 R C 0.539 176.861 176.300 0.037 0.000 1.268 289 R CA 0.276 56.421 56.100 0.075 0.000 1.090 289 R CB -0.107 30.241 30.300 0.079 0.000 1.102 289 R HN 0.559 nan 8.270 nan 0.000 0.522 290 S N 0.602 116.318 115.700 0.027 0.000 2.728 290 S HA -0.005 4.475 4.470 0.017 0.000 0.257 290 S C 0.987 175.589 174.600 0.004 0.000 1.060 290 S CA -0.539 57.670 58.200 0.015 0.000 1.126 290 S CB 0.493 63.703 63.200 0.018 0.000 1.099 290 S HN 0.342 nan 8.310 nan 0.000 0.617 291 Q N 2.321 122.120 119.800 -0.002 0.000 2.061 291 Q HA 0.017 4.367 4.340 0.017 0.000 0.204 291 Q C 1.798 177.784 176.000 -0.023 0.000 0.984 291 Q CA 2.460 58.255 55.803 -0.013 0.000 0.846 291 Q CB -1.234 27.491 28.738 -0.021 0.000 0.902 291 Q HN 0.575 nan 8.270 nan 0.000 0.421 292 T N 0.638 115.175 114.554 -0.027 0.000 3.118 292 T HA 0.014 4.375 4.350 0.017 0.000 0.260 292 T C 0.983 175.680 174.700 -0.006 0.000 1.139 292 T CA 0.229 62.311 62.100 -0.030 0.000 1.085 292 T CB 0.016 68.865 68.868 -0.031 0.000 0.934 292 T HN 0.015 nan 8.240 nan 0.000 0.518 293 L N 1.062 122.287 121.223 0.004 0.000 2.465 293 L HA 0.151 4.502 4.340 0.017 0.000 0.224 293 L C 1.206 178.075 176.870 -0.002 0.000 1.145 293 L CA 1.075 55.920 54.840 0.008 0.000 0.834 293 L CB -1.165 40.898 42.059 0.006 0.000 0.944 293 L HN 0.388 nan 8.230 nan 0.000 0.451 294 Q N -1.412 118.382 119.800 -0.009 0.000 2.487 294 Q HA -0.250 4.101 4.340 0.017 0.000 0.279 294 Q C 1.359 177.353 176.000 -0.010 0.000 1.228 294 Q CA 0.186 55.982 55.803 -0.012 0.000 0.873 294 Q CB -1.929 26.801 28.738 -0.013 0.000 1.260 294 Q HN 0.415 nan 8.270 nan 0.000 0.471 295 L N 0.017 121.234 121.223 -0.009 0.000 2.089 295 L HA -0.289 4.061 4.340 0.017 0.000 0.213 295 L C 2.369 179.231 176.870 -0.014 0.000 1.079 295 L CA 2.313 57.146 54.840 -0.011 0.000 0.758 295 L CB -0.550 41.504 42.059 -0.009 0.000 0.891 295 L HN 0.497 nan 8.230 nan 0.000 0.433 296 E N 0.642 120.835 120.200 -0.012 0.000 2.097 296 E HA -0.270 4.090 4.350 0.017 0.000 0.196 296 E C 1.880 178.472 176.600 -0.013 0.000 1.000 296 E CA 1.442 57.835 56.400 -0.012 0.000 0.804 296 E CB -0.433 29.261 29.700 -0.011 0.000 0.740 296 E HN 0.349 nan 8.360 nan 0.000 0.454 297 K N 0.013 120.405 120.400 -0.013 0.000 2.360 297 K HA 0.063 4.393 4.320 0.017 0.000 0.201 297 K C 1.637 178.227 176.600 -0.016 0.000 1.046 297 K CA 1.002 57.282 56.287 -0.012 0.000 0.945 297 K CB -0.036 32.458 32.500 -0.010 0.000 0.750 297 K HN 0.291 nan 8.250 nan 0.000 0.464 298 A N -0.256 122.552 122.820 -0.021 0.000 2.387 298 A HA 0.305 4.635 4.320 0.017 0.000 0.234 298 A C 1.300 178.864 177.584 -0.034 0.000 1.253 298 A CA 0.546 52.564 52.037 -0.032 0.000 0.894 298 A CB 0.071 19.049 19.000 -0.036 0.000 0.963 298 A HN 0.338 nan 8.150 nan 0.000 0.508 299 G N -0.880 107.905 108.800 -0.025 0.000 2.212 299 G HA2 -0.211 3.760 3.960 0.017 0.000 0.266 299 G HA3 -0.211 3.760 3.960 0.017 0.000 0.266 299 G C 0.629 175.514 174.900 -0.025 0.000 0.978 299 G CA 0.544 45.630 45.100 -0.024 0.000 0.632 299 G HN 1.663 nan 8.290 nan 0.000 0.537 300 V N 0.327 120.225 119.914 -0.026 0.000 2.572 300 V HA 0.710 4.841 4.120 0.017 0.000 0.291 300 V C 0.087 176.170 176.094 -0.019 0.000 1.039 300 V CA 0.320 62.605 62.300 -0.026 0.000 1.055 300 V CB 1.641 33.448 31.823 -0.027 0.000 0.969 300 V HN 0.370 nan 8.190 nan 0.000 0.482 301 E N 3.645 123.833 120.200 -0.019 0.000 2.369 301 E HA 0.688 5.049 4.350 0.017 0.000 0.270 301 E C -0.688 175.905 176.600 -0.011 0.000 0.909 301 E CA -0.194 56.199 56.400 -0.013 0.000 0.775 301 E CB 2.264 31.957 29.700 -0.011 0.000 1.270 301 E HN 0.869 nan 8.360 nan 0.000 0.445 302 V N -0.608 119.302 119.914 -0.006 0.000 3.211 302 V HA 0.986 5.116 4.120 0.017 0.000 0.319 302 V C 0.149 176.243 176.094 0.000 0.000 1.096 302 V CA -0.498 61.801 62.300 -0.002 0.000 1.029 302 V CB 1.273 33.098 31.823 0.003 0.000 1.137 302 V HN 0.730 nan 8.190 nan 0.000 0.453 303 A N 0.428 123.250 122.820 0.003 0.000 2.248 303 A HA 0.640 4.970 4.320 0.017 0.000 0.316 303 A C 1.052 178.643 177.584 0.011 0.000 1.101 303 A CA -0.112 51.929 52.037 0.006 0.000 0.875 303 A CB 0.622 19.626 19.000 0.006 0.000 1.207 303 A HN 1.000 nan 8.150 nan 0.000 0.504 304 K N 0.678 121.086 120.400 0.013 0.000 2.063 304 K HA -0.172 4.158 4.320 0.017 0.000 0.208 304 K C 1.439 178.053 176.600 0.024 0.000 1.048 304 K CA 2.332 58.629 56.287 0.017 0.000 0.928 304 K CB -0.238 32.272 32.500 0.017 0.000 0.713 304 K HN 0.812 nan 8.250 nan 0.000 0.442 305 N N -0.713 118.003 118.700 0.027 0.000 2.571 305 N HA -0.017 4.734 4.740 0.017 0.000 0.189 305 N C 1.034 176.568 175.510 0.041 0.000 1.154 305 N CA 1.225 54.297 53.050 0.037 0.000 0.907 305 N CB 0.021 38.530 38.487 0.038 0.000 0.977 305 N HN 0.359 nan 8.380 nan 0.000 0.449 306 G N -1.302 107.517 108.800 0.031 0.000 2.194 306 G HA2 -0.177 3.793 3.960 0.017 0.000 0.236 306 G HA3 -0.177 3.793 3.960 0.017 0.000 0.236 306 G C 0.213 175.129 174.900 0.027 0.000 0.987 306 G CA 0.142 45.261 45.100 0.031 0.000 0.635 306 G HN 0.803 nan 8.290 nan 0.000 0.520 307 A N 0.481 123.315 122.820 0.024 0.000 2.462 307 A HA 0.603 4.934 4.320 0.017 0.000 0.243 307 A C 0.640 178.228 177.584 0.007 0.000 1.076 307 A CA 0.209 52.256 52.037 0.017 0.000 0.773 307 A CB 0.145 19.152 19.000 0.012 0.000 1.010 307 A HN 0.773 nan 8.150 nan 0.000 0.493 308 I N 2.610 123.182 120.570 0.004 0.000 2.352 308 I HA 0.094 4.275 4.170 0.017 0.000 0.290 308 I C 0.322 176.432 176.117 -0.011 0.000 1.036 308 I CA -0.137 61.160 61.300 -0.004 0.000 1.336 308 I CB 0.910 38.907 38.000 -0.005 0.000 1.407 308 I HN 0.641 nan 8.210 nan 0.000 0.497 309 K N 6.221 126.612 120.400 -0.015 0.000 2.379 309 K HA 0.369 4.699 4.320 0.017 0.000 0.284 309 K C -0.592 175.992 176.600 -0.028 0.000 1.044 309 K CA -0.221 56.054 56.287 -0.019 0.000 0.974 309 K CB 0.944 33.434 32.500 -0.018 0.000 0.962 309 K HN 0.494 nan 8.250 nan 0.000 0.474 310 V N -0.699 119.199 119.914 -0.026 0.000 2.925 310 V HA 0.340 4.470 4.120 0.017 0.000 0.311 310 V C -0.670 175.417 176.094 -0.012 0.000 1.104 310 V CA -1.352 60.931 62.300 -0.028 0.000 0.954 310 V CB 1.810 33.626 31.823 -0.012 0.000 1.022 310 V HN 0.820 nan 8.190 nan 0.000 0.427 311 D N 3.172 123.573 120.400 0.002 0.000 2.447 311 D HA 0.579 5.229 4.640 0.017 0.000 0.265 311 D C 1.339 177.671 176.300 0.054 0.000 1.250 311 D CA 0.067 54.090 54.000 0.038 0.000 1.046 311 D CB 1.045 41.889 40.800 0.072 0.000 1.095 311 D HN 0.813 nan 8.370 nan 0.000 0.555 312 A N -1.053 121.792 122.820 0.041 0.000 2.024 312 A HA -0.171 4.159 4.320 0.017 0.000 0.220 312 A C 1.550 179.028 177.584 -0.177 0.000 1.164 312 A CA 1.078 53.065 52.037 -0.084 0.000 0.643 312 A CB -1.126 17.746 19.000 -0.214 0.000 0.806 312 A HN 0.614 nan 8.150 nan 0.000 0.451 313 Y N -0.578 119.782 120.300 0.100 0.000 2.461 313 Y HA 0.211 4.772 4.550 0.017 0.000 0.277 313 Y C 1.185 177.234 175.900 0.249 0.000 1.182 313 Y CA 0.437 58.628 58.100 0.151 0.000 1.276 313 Y CB 0.070 38.612 38.460 0.138 0.000 1.087 313 Y HN 0.283 nan 8.280 nan 0.000 0.519 314 S N -0.343 115.512 115.700 0.258 0.000 3.450 314 S HA -0.231 4.249 4.470 0.017 0.000 0.288 314 S C 0.265 174.913 174.600 0.080 0.000 1.256 314 S CA 0.598 58.932 58.200 0.223 0.000 0.910 314 S CB -1.342 62.049 63.200 0.318 0.000 1.090 314 S HN 0.529 nan 8.310 nan 0.000 0.630 315 K N 2.414 122.720 120.400 -0.157 0.000 2.205 315 K HA 0.438 4.769 4.320 0.017 0.000 0.279 315 K C 0.916 177.322 176.600 -0.323 0.000 1.027 315 K CA 0.215 56.090 56.287 -0.686 0.000 0.932 315 K CB 0.706 32.874 32.500 -0.554 0.000 1.032 315 K HN 0.369 nan 8.250 nan 0.000 0.466 316 T N -0.008 114.360 114.554 -0.311 0.000 2.814 316 T HA 0.055 4.416 4.350 0.017 0.000 0.284 316 T C 1.185 175.808 174.700 -0.128 0.000 0.998 316 T CA 0.008 62.018 62.100 -0.150 0.000 0.935 316 T CB 0.577 69.386 68.868 -0.097 0.000 1.167 316 T HN 0.743 nan 8.240 nan 0.000 0.545 317 N N -0.476 118.177 118.700 -0.078 0.000 2.289 317 N HA -0.098 4.652 4.740 0.017 0.000 0.184 317 N C 1.087 176.562 175.510 -0.059 0.000 1.016 317 N CA 0.880 53.894 53.050 -0.059 0.000 0.872 317 N CB -0.505 37.959 38.487 -0.039 0.000 0.973 317 N HN 0.339 nan 8.380 nan 0.000 0.433 318 V N 0.479 120.354 119.914 -0.064 0.000 3.577 318 V HA 0.036 4.167 4.120 0.017 0.000 0.294 318 V C 0.487 176.553 176.094 -0.047 0.000 1.317 318 V CA 0.404 62.671 62.300 -0.054 0.000 1.169 318 V CB -1.087 30.702 31.823 -0.056 0.000 1.011 318 V HN 0.302 nan 8.190 nan 0.000 0.426 319 D N 1.301 121.663 120.400 -0.063 0.000 3.470 319 D HA -0.309 4.341 4.640 0.017 0.000 0.192 319 D C 1.430 177.811 176.300 0.135 0.000 1.671 319 D CA 2.187 56.176 54.000 -0.020 0.000 2.153 319 D CB -0.882 39.930 40.800 0.021 0.000 1.338 319 D HN 0.703 nan 8.370 nan 0.000 0.415 320 N N 1.463 120.246 118.700 0.138 0.000 2.398 320 N HA 0.012 4.762 4.740 0.017 0.000 0.188 320 N C 0.667 176.426 175.510 0.415 0.000 1.122 320 N CA 0.231 53.450 53.050 0.280 0.000 0.866 320 N CB 0.356 38.822 38.487 -0.035 0.000 0.970 320 N HN 0.378 nan 8.380 nan 0.000 0.462 321 I N 1.225 121.940 120.570 0.241 0.000 2.362 321 I HA 0.299 4.479 4.170 0.017 0.000 0.289 321 I C -0.866 175.352 176.117 0.168 0.000 0.994 321 I CA -0.854 60.574 61.300 0.213 0.000 1.158 321 I CB 0.846 38.877 38.000 0.052 0.000 1.315 321 I HN -0.180 nan 8.210 nan 0.000 0.451 322 Y N 4.035 124.359 120.300 0.040 0.000 2.621 322 Y HA 0.824 5.385 4.550 0.017 0.000 0.334 322 Y C 0.150 175.991 175.900 -0.099 0.000 1.074 322 Y CA -1.105 56.987 58.100 -0.014 0.000 1.149 322 Y CB 2.058 40.507 38.460 -0.018 0.000 1.302 322 Y HN 0.546 nan 8.280 nan 0.000 0.501 323 A N 2.040 124.890 122.820 0.050 0.000 2.488 323 A HA 0.853 5.183 4.320 0.017 0.000 0.298 323 A C -1.322 176.260 177.584 -0.003 0.000 1.044 323 A CA -0.567 51.466 52.037 -0.007 0.000 0.693 323 A CB 0.908 19.906 19.000 -0.003 0.000 1.272 323 A HN 0.717 nan 8.150 nan 0.000 0.402 324 I N -0.922 119.634 120.570 -0.023 0.000 3.095 324 I HA 0.951 5.132 4.170 0.017 0.000 0.310 324 I C 0.456 176.586 176.117 0.021 0.000 1.196 324 I CA -0.374 60.931 61.300 0.009 0.000 0.985 324 I CB 1.993 39.990 38.000 -0.004 0.000 1.250 324 I HN 1.980 nan 8.210 nan 0.000 0.446 325 G N 2.699 111.528 108.800 0.047 0.000 2.632 325 G HA2 -0.217 3.753 3.960 0.017 0.000 0.224 325 G HA3 -0.217 3.753 3.960 0.017 0.000 0.224 325 G C -0.065 174.867 174.900 0.053 0.000 1.341 325 G CA 0.437 45.571 45.100 0.056 0.000 0.880 325 G HN 0.826 nan 8.290 nan 0.000 0.566 326 D N -0.650 119.789 120.400 0.064 0.000 2.271 326 D HA -0.065 4.585 4.640 0.017 0.000 0.207 326 D C 2.417 178.752 176.300 0.059 0.000 0.983 326 D CA 1.303 55.345 54.000 0.069 0.000 0.878 326 D CB -0.189 40.666 40.800 0.091 0.000 0.920 326 D HN 0.469 nan 8.370 nan 0.000 0.479 327 V N 0.182 120.127 119.914 0.050 0.000 2.759 327 V HA -0.168 3.963 4.120 0.017 0.000 0.256 327 V C 2.031 178.140 176.094 0.026 0.000 1.080 327 V CA 1.660 63.985 62.300 0.042 0.000 1.101 327 V CB -0.232 31.610 31.823 0.032 0.000 0.698 327 V HN 0.178 nan 8.190 nan 0.000 0.477 328 T N -0.904 113.661 114.554 0.019 0.000 3.088 328 T HA -0.022 4.339 4.350 0.017 0.000 0.259 328 T C 0.934 175.627 174.700 -0.011 0.000 1.122 328 T CA 0.848 62.949 62.100 0.001 0.000 1.095 328 T CB -0.411 68.459 68.868 0.003 0.000 0.930 328 T HN 0.714 nan 8.240 nan 0.000 0.508 329 D N 0.582 120.986 120.400 0.006 0.000 2.701 329 D HA -0.174 4.477 4.640 0.017 0.000 0.235 329 D C 1.001 177.282 176.300 -0.031 0.000 1.155 329 D CA 0.630 54.633 54.000 0.004 0.000 0.649 329 D CB -0.432 40.376 40.800 0.013 0.000 1.050 329 D HN 0.447 nan 8.370 nan 0.000 0.425 330 R N -1.167 119.292 120.500 -0.067 0.000 1.909 330 R HA 0.403 4.753 4.340 0.017 0.000 0.181 330 R C 0.242 176.496 176.300 -0.078 0.000 1.604 330 R CA 0.363 56.370 56.100 -0.156 0.000 1.298 330 R CB 0.279 30.352 30.300 -0.377 0.000 0.937 330 R HN 0.021 nan 8.270 nan 0.000 0.490 331 V N 2.446 122.350 119.914 -0.017 0.000 2.350 331 V HA 0.248 4.379 4.120 0.017 0.000 0.285 331 V C -0.054 176.081 176.094 0.069 0.000 1.014 331 V CA -0.225 62.104 62.300 0.047 0.000 0.831 331 V CB 1.574 33.459 31.823 0.104 0.000 1.000 331 V HN 0.386 nan 8.190 nan 0.000 0.433 332 M N 6.955 126.597 119.600 0.071 0.000 3.436 332 M HA 0.388 4.878 4.480 0.017 0.000 0.240 332 M C -1.014 175.349 176.300 0.105 0.000 1.469 332 M CA 0.538 55.895 55.300 0.095 0.000 1.622 332 M CB -0.504 32.165 32.600 0.115 0.000 1.098 332 M HN 0.438 nan 8.290 nan 0.000 0.568 333 L N -0.607 120.668 121.223 0.087 0.000 2.445 333 L HA 0.357 4.707 4.340 0.017 0.000 0.262 333 L C 1.166 178.082 176.870 0.076 0.000 0.974 333 L CA -0.537 54.348 54.840 0.076 0.000 0.822 333 L CB 2.241 44.325 42.059 0.043 0.000 1.339 333 L HN 0.210 nan 8.230 nan 0.000 0.409 334 T N 1.410 116.010 114.554 0.077 0.000 2.635 334 T HA -0.099 4.261 4.350 0.017 0.000 0.267 334 T C -1.059 173.675 174.700 0.056 0.000 1.040 334 T CA 1.979 64.119 62.100 0.067 0.000 1.156 334 T CB -0.512 68.395 68.868 0.065 0.000 0.863 334 T HN 0.485 nan 8.240 nan 0.000 0.430 335 P HA -0.024 nan 4.420 nan 0.000 0.219 335 P C 1.466 178.784 177.300 0.030 0.000 1.146 335 P CA 0.614 63.734 63.100 0.035 0.000 0.808 335 P CB -0.141 31.574 31.700 0.025 0.000 0.779 336 V N 0.011 119.948 119.914 0.038 0.000 2.323 336 V HA -0.174 3.956 4.120 0.017 0.000 0.244 336 V C 2.476 178.609 176.094 0.065 0.000 1.041 336 V CA 2.094 64.419 62.300 0.043 0.000 1.025 336 V CB -1.702 30.174 31.823 0.088 0.000 0.656 336 V HN 0.090 nan 8.190 nan 0.000 0.451 337 A N -0.102 122.763 122.820 0.075 0.000 1.933 337 A HA -0.158 4.173 4.320 0.017 0.000 0.218 337 A C 2.203 179.827 177.584 0.067 0.000 1.175 337 A CA 1.763 53.845 52.037 0.075 0.000 0.628 337 A CB -0.545 18.497 19.000 0.069 0.000 0.814 337 A HN 0.491 nan 8.150 nan 0.000 0.444 338 I N -0.166 120.440 120.570 0.060 0.000 2.226 338 I HA -0.258 3.923 4.170 0.017 0.000 0.245 338 I C 2.556 178.711 176.117 0.064 0.000 1.100 338 I CA 1.438 62.776 61.300 0.064 0.000 1.374 338 I CB -0.405 37.629 38.000 0.057 0.000 1.057 338 I HN 0.480 nan 8.210 nan 0.000 0.413 339 N N 1.064 119.790 118.700 0.043 0.000 2.120 339 N HA -0.209 4.541 4.740 0.017 0.000 0.188 339 N C 1.704 177.239 175.510 0.042 0.000 1.024 339 N CA 1.520 54.586 53.050 0.026 0.000 0.852 339 N CB 0.046 38.521 38.487 -0.019 0.000 1.003 339 N HN 0.421 nan 8.380 nan 0.000 0.424 340 E N -0.350 119.883 120.200 0.054 0.000 2.085 340 E HA -0.125 4.235 4.350 0.017 0.000 0.194 340 E C 1.966 178.648 176.600 0.137 0.000 0.994 340 E CA 1.059 57.516 56.400 0.096 0.000 0.801 340 E CB -0.323 29.450 29.700 0.121 0.000 0.743 340 E HN 0.450 nan 8.360 nan 0.000 0.453 341 G N 1.160 110.032 108.800 0.120 0.000 2.422 341 G HA2 -0.245 3.726 3.960 0.017 0.000 0.218 341 G HA3 -0.245 3.726 3.960 0.017 0.000 0.218 341 G C 1.675 176.708 174.900 0.222 0.000 1.146 341 G CA 0.852 46.047 45.100 0.157 0.000 0.769 341 G HN 0.347 nan 8.290 nan 0.000 0.547 342 A N 1.186 124.098 122.820 0.153 0.000 1.873 342 A HA 0.343 4.673 4.320 0.017 0.000 0.215 342 A C 2.831 180.476 177.584 0.100 0.000 1.186 342 A CA 2.115 54.228 52.037 0.126 0.000 0.616 342 A CB -0.842 18.215 19.000 0.095 0.000 0.823 342 A HN 0.756 nan 8.150 nan 0.000 0.442 343 A N -0.758 122.121 122.820 0.098 0.000 1.908 343 A HA -0.099 4.231 4.320 0.017 0.000 0.218 343 A C 2.063 179.696 177.584 0.083 0.000 1.181 343 A CA 1.719 53.804 52.037 0.080 0.000 0.627 343 A CB -0.834 18.211 19.000 0.075 0.000 0.818 343 A HN 0.893 nan 8.150 nan 0.000 0.445 344 F N 0.956 120.903 119.950 -0.005 0.000 2.161 344 F HA -0.166 4.371 4.527 0.017 0.000 0.300 344 F C 1.944 177.634 175.800 -0.184 0.000 1.089 344 F CA 2.079 60.028 58.000 -0.084 0.000 1.282 344 F CB -0.329 38.627 39.000 -0.074 0.000 1.010 344 F HN 0.015 nan 8.300 nan 0.000 0.485 345 V N 0.522 120.219 119.914 -0.362 0.000 2.548 345 V HA -0.212 3.918 4.120 0.017 0.000 0.249 345 V C 2.119 177.971 176.094 -0.403 0.000 1.055 345 V CA 1.887 63.906 62.300 -0.468 0.000 1.065 345 V CB -0.746 31.021 31.823 -0.095 0.000 0.681 345 V HN 0.304 nan 8.190 nan 0.000 0.462 346 D N 0.417 120.691 120.400 -0.210 0.000 2.077 346 D HA -0.129 4.522 4.640 0.017 0.000 0.196 346 D C 2.308 178.483 176.300 -0.208 0.000 0.986 346 D CA 2.031 55.951 54.000 -0.132 0.000 0.829 346 D CB -0.413 40.370 40.800 -0.028 0.000 0.983 346 D HN 0.371 nan 8.370 nan 0.000 0.453 347 T N 1.026 115.457 114.554 -0.206 0.000 2.597 347 T HA -0.168 4.193 4.350 0.017 0.000 0.267 347 T C 2.175 176.600 174.700 -0.457 0.000 1.053 347 T CA 2.505 64.467 62.100 -0.229 0.000 1.165 347 T CB -0.473 68.348 68.868 -0.079 0.000 0.863 347 T HN 0.165 nan 8.240 nan 0.000 0.427 348 V N -1.916 117.473 119.914 -0.876 0.000 2.725 348 V HA 0.203 4.333 4.120 0.017 0.000 0.247 348 V C 1.917 177.393 176.094 -1.029 0.000 1.058 348 V CA 1.055 62.690 62.300 -1.109 0.000 1.080 348 V CB -0.807 29.880 31.823 -1.893 0.000 0.713 348 V HN 0.301 nan 8.190 nan 0.000 0.465 349 F N 1.260 120.841 119.950 -0.616 0.000 2.500 349 F HA 0.614 5.152 4.527 0.017 0.000 0.285 349 F C 2.485 178.089 175.800 -0.325 0.000 1.088 349 F CA 0.652 58.356 58.000 -0.493 0.000 1.432 349 F CB -0.509 38.066 39.000 -0.708 0.000 1.131 349 F HN 0.176 nan 8.300 nan 0.000 0.582 350 A N 0.295 123.018 122.820 -0.162 0.000 2.218 350 A HA 0.040 4.370 4.320 0.017 0.000 0.209 350 A C 0.993 178.566 177.584 -0.019 0.000 1.168 350 A CA 0.685 52.751 52.037 0.048 0.000 0.804 350 A CB -1.310 17.767 19.000 0.129 0.000 0.834 350 A HN 0.599 nan 8.150 nan 0.000 0.482 351 N N -0.922 117.712 118.700 -0.109 0.000 2.725 351 N HA -0.214 4.537 4.740 0.017 0.000 0.249 351 N C -0.758 174.711 175.510 -0.069 0.000 1.103 351 N CA 1.304 54.290 53.050 -0.105 0.000 0.707 351 N CB -1.841 36.607 38.487 -0.065 0.000 1.043 351 N HN 0.528 nan 8.380 nan 0.000 0.553 352 K N 0.071 120.435 120.400 -0.060 0.000 2.473 352 K HA 0.326 4.656 4.320 0.017 0.000 0.246 352 K C -2.693 173.898 176.600 -0.014 0.000 1.011 352 K CA -1.859 54.414 56.287 -0.024 0.000 0.984 352 K CB 1.624 34.125 32.500 0.001 0.000 1.250 352 K HN 0.096 nan 8.250 nan 0.000 0.454 353 P HA -0.016 nan 4.420 nan 0.000 0.258 353 P C -0.736 176.725 177.300 0.268 0.000 1.214 353 P CA 0.187 63.318 63.100 0.052 0.000 0.872 353 P CB 0.271 31.856 31.700 -0.191 0.000 0.890 354 R N 3.126 123.770 120.500 0.240 0.000 2.346 354 R HA 0.712 5.062 4.340 0.017 0.000 0.311 354 R C -0.621 175.741 176.300 0.104 0.000 0.983 354 R CA -0.639 55.559 56.100 0.164 0.000 0.880 354 R CB 1.075 31.418 30.300 0.073 0.000 1.100 354 R HN 0.363 nan 8.270 nan 0.000 0.453 355 A N 2.315 125.071 122.820 -0.106 0.000 2.325 355 A HA 0.389 4.719 4.320 0.017 0.000 0.333 355 A C -0.501 176.981 177.584 -0.171 0.000 1.155 355 A CA -0.530 51.303 52.037 -0.341 0.000 0.814 355 A CB 1.741 20.328 19.000 -0.689 0.000 1.206 355 A HN 0.637 nan 8.150 nan 0.000 0.482 356 T N 0.364 114.823 114.554 -0.159 0.000 2.806 356 T HA 0.359 4.720 4.350 0.017 0.000 0.290 356 T C -0.659 173.819 174.700 -0.369 0.000 0.966 356 T CA -0.370 61.586 62.100 -0.241 0.000 1.060 356 T CB 0.311 69.049 68.868 -0.217 0.000 0.927 356 T HN 0.580 nan 8.240 nan 0.000 0.485 357 D N 3.058 123.280 120.400 -0.297 0.000 2.393 357 D HA 0.159 4.810 4.640 0.017 0.000 0.232 357 D C 0.176 176.307 176.300 -0.282 0.000 1.192 357 D CA -0.206 53.666 54.000 -0.213 0.000 0.882 357 D CB 0.274 41.002 40.800 -0.120 0.000 1.038 357 D HN 0.657 nan 8.370 nan 0.000 0.499 358 H N 1.771 120.812 119.070 -0.048 0.000 2.708 358 H HA 0.259 4.826 4.556 0.017 0.000 0.309 358 H C -0.141 175.148 175.328 -0.064 0.000 1.084 358 H CA -0.036 55.983 56.048 -0.047 0.000 1.165 358 H CB 0.263 30.002 29.762 -0.040 0.000 1.388 358 H HN 0.096 nan 8.280 nan 0.000 0.553 359 T N 0.324 114.867 114.554 -0.018 0.000 2.863 359 T HA 0.195 4.556 4.350 0.017 0.000 0.285 359 T C 0.282 174.928 174.700 -0.090 0.000 1.009 359 T CA -1.076 60.988 62.100 -0.060 0.000 0.989 359 T CB 1.376 70.216 68.868 -0.047 0.000 1.004 359 T HN 0.334 nan 8.240 nan 0.000 0.455 360 K N 0.684 121.004 120.400 -0.134 0.000 3.016 360 K HA -0.128 4.202 4.320 0.017 0.000 0.262 360 K C -0.317 176.225 176.600 -0.098 0.000 1.043 360 K CA 0.003 56.212 56.287 -0.130 0.000 0.761 360 K CB -1.465 30.969 32.500 -0.109 0.000 1.230 360 K HN 0.357 nan 8.250 nan 0.000 0.485 361 V N 1.099 120.961 119.914 -0.087 0.000 2.508 361 V HA 0.287 4.417 4.120 0.017 0.000 0.281 361 V C 0.925 176.975 176.094 -0.072 0.000 1.041 361 V CA 0.172 62.433 62.300 -0.065 0.000 1.016 361 V CB 1.165 32.963 31.823 -0.043 0.000 0.984 361 V HN 0.378 nan 8.190 nan 0.000 0.478 362 A N 5.209 127.992 122.820 -0.061 0.000 2.286 362 A HA 0.777 5.108 4.320 0.017 0.000 0.286 362 A C 0.117 177.672 177.584 -0.049 0.000 1.097 362 A CA -0.052 51.947 52.037 -0.063 0.000 0.821 362 A CB 0.734 19.701 19.000 -0.055 0.000 1.076 362 A HN 1.410 nan 8.150 nan 0.000 0.490 363 C N -1.245 118.027 119.300 -0.047 0.000 3.318 363 C HA 0.959 5.429 4.460 0.017 0.000 0.322 363 C C -0.163 174.795 174.990 -0.053 0.000 1.398 363 C CA -0.095 58.897 59.018 -0.043 0.000 1.339 363 C CB 0.916 28.629 27.740 -0.046 0.000 1.668 363 C HN 1.908 nan 8.230 nan 0.000 0.462 364 A N 0.430 123.180 122.820 -0.116 0.000 2.423 364 A HA 0.913 5.244 4.320 0.017 0.000 0.304 364 A C -1.335 176.073 177.584 -0.293 0.000 1.104 364 A CA -0.581 51.298 52.037 -0.263 0.000 0.757 364 A CB 1.582 20.264 19.000 -0.530 0.000 1.313 364 A HN 1.705 nan 8.150 nan 0.000 0.423 365 V N 1.130 120.829 119.914 -0.357 0.000 2.409 365 V HA 0.303 4.434 4.120 0.017 0.000 0.290 365 V C -1.095 174.828 176.094 -0.286 0.000 1.017 365 V CA -0.072 62.089 62.300 -0.231 0.000 0.841 365 V CB 0.930 32.586 31.823 -0.278 0.000 1.003 365 V HN 0.743 nan 8.190 nan 0.000 0.426 366 F N 3.456 123.384 119.950 -0.036 0.000 2.705 366 F HA 0.206 4.743 4.527 0.017 0.000 0.355 366 F C 1.491 177.252 175.800 -0.066 0.000 1.172 366 F CA -0.149 57.822 58.000 -0.049 0.000 1.332 366 F CB -0.141 38.834 39.000 -0.041 0.000 1.621 366 F HN 0.549 nan 8.300 nan 0.000 0.605 367 S N -0.298 115.406 115.700 0.005 0.000 2.686 367 S HA 0.651 5.132 4.470 0.017 0.000 0.270 367 S C -0.239 174.351 174.600 -0.018 0.000 1.194 367 S CA -0.778 57.407 58.200 -0.024 0.000 0.990 367 S CB 1.629 64.785 63.200 -0.073 0.000 1.029 367 S HN 0.235 nan 8.310 nan 0.000 0.560 368 I N 1.944 122.504 120.570 -0.016 0.000 2.390 368 I HA 0.356 4.536 4.170 0.017 0.000 0.283 368 I C -2.496 173.621 176.117 0.000 0.000 1.016 368 I CA -2.195 59.103 61.300 -0.003 0.000 1.151 368 I CB 1.563 39.569 38.000 0.011 0.000 1.293 368 I HN 0.433 nan 8.210 nan 0.000 0.458 369 P HA 0.256 nan 4.420 nan 0.000 0.274 369 P C -2.506 174.745 177.300 -0.081 0.000 1.246 369 P CA -1.081 61.993 63.100 -0.044 0.000 0.795 369 P CB 0.131 31.795 31.700 -0.061 0.000 1.006 370 P HA 0.311 nan 4.420 nan 0.000 0.281 370 P C -0.973 176.200 177.300 -0.212 0.000 1.281 370 P CA -0.075 62.924 63.100 -0.167 0.000 0.811 370 P CB 0.929 32.512 31.700 -0.194 0.000 1.154 371 M N -0.202 119.248 119.600 -0.250 0.000 2.457 371 M HA 0.584 5.074 4.480 0.017 0.000 0.300 371 M C 0.001 176.180 176.300 -0.201 0.000 1.141 371 M CA -0.538 54.636 55.300 -0.210 0.000 0.901 371 M CB 2.731 35.228 32.600 -0.171 0.000 1.687 371 M HN 0.370 nan 8.290 nan 0.000 0.449 372 G N 1.259 109.980 108.800 -0.132 0.000 2.609 372 G HA2 0.668 4.639 3.960 0.017 0.000 0.308 372 G HA3 0.668 4.639 3.960 0.017 0.000 0.308 372 G C -1.720 173.161 174.900 -0.032 0.000 1.369 372 G CA -0.498 44.545 45.100 -0.096 0.000 0.958 372 G HN 0.521 nan 8.290 nan 0.000 0.499 373 V N 1.045 120.954 119.914 -0.007 0.000 2.841 373 V HA 0.737 4.868 4.120 0.017 0.000 0.310 373 V C -0.975 175.070 176.094 -0.082 0.000 1.090 373 V CA -0.600 61.704 62.300 0.007 0.000 0.930 373 V CB 2.153 34.092 31.823 0.192 0.000 1.014 373 V HN 0.992 nan 8.190 nan 0.000 0.425 374 C N 4.076 123.260 119.300 -0.193 0.000 2.811 374 C HA 0.836 5.306 4.460 0.017 0.000 0.352 374 C C 0.456 175.312 174.990 -0.224 0.000 1.098 374 C CA 0.599 59.512 59.018 -0.175 0.000 1.295 374 C CB 0.418 28.074 27.740 -0.141 0.000 1.758 374 C HN 1.994 nan 8.230 nan 0.000 0.488 375 G N 4.002 112.700 108.800 -0.169 0.000 2.527 375 G HA2 -0.133 3.837 3.960 0.017 0.000 0.227 375 G HA3 -0.133 3.837 3.960 0.017 0.000 0.227 375 G C -1.101 173.767 174.900 -0.052 0.000 1.291 375 G CA -0.060 44.936 45.100 -0.173 0.000 0.904 375 G HN 0.996 nan 8.290 nan 0.000 0.577 376 Y N -0.147 120.188 120.300 0.058 0.000 2.319 376 Y HA 0.480 5.040 4.550 0.017 0.000 0.328 376 Y C 1.308 177.338 175.900 0.217 0.000 1.133 376 Y CA -0.297 57.870 58.100 0.110 0.000 1.265 376 Y CB 1.273 39.791 38.460 0.096 0.000 1.218 376 Y HN 0.430 nan 8.280 nan 0.000 0.508 377 V N 4.197 124.277 119.914 0.276 0.000 2.732 377 V HA -0.005 4.126 4.120 0.017 0.000 0.297 377 V C 1.237 177.349 176.094 0.031 0.000 1.060 377 V CA -0.417 61.897 62.300 0.022 0.000 1.038 377 V CB 1.404 33.185 31.823 -0.070 0.000 1.003 377 V HN 0.966 nan 8.190 nan 0.000 0.481 378 E N 1.983 122.160 120.200 -0.039 0.000 2.110 378 E HA -0.272 4.089 4.350 0.017 0.000 0.193 378 E C 1.357 177.774 176.600 -0.305 0.000 0.988 378 E CA 1.602 57.918 56.400 -0.139 0.000 0.804 378 E CB -0.026 29.617 29.700 -0.096 0.000 0.745 378 E HN 0.790 nan 8.360 nan 0.000 0.458 379 E N 1.466 121.542 120.200 -0.207 0.000 2.097 379 E HA -0.196 4.164 4.350 0.017 0.000 0.196 379 E C 1.669 178.181 176.600 -0.146 0.000 1.000 379 E CA 1.888 58.178 56.400 -0.184 0.000 0.804 379 E CB -0.152 29.512 29.700 -0.059 0.000 0.740 379 E HN 0.405 nan 8.360 nan 0.000 0.454 380 D N -0.250 120.100 120.400 -0.084 0.000 2.123 380 D HA -0.030 4.621 4.640 0.017 0.000 0.200 380 D C 1.808 177.995 176.300 -0.188 0.000 0.976 380 D CA 1.388 55.354 54.000 -0.057 0.000 0.831 380 D CB -0.458 40.399 40.800 0.095 0.000 0.974 380 D HN 0.210 nan 8.370 nan 0.000 0.469 381 A N 1.082 123.751 122.820 -0.251 0.000 1.877 381 A HA -0.040 4.290 4.320 0.017 0.000 0.216 381 A C 2.249 179.787 177.584 -0.076 0.000 1.186 381 A CA 2.099 53.971 52.037 -0.274 0.000 0.620 381 A CB -0.875 18.009 19.000 -0.195 0.000 0.822 381 A HN 0.230 nan 8.150 nan 0.000 0.443 382 A N -0.853 121.860 122.820 -0.178 0.000 2.172 382 A HA -0.068 4.263 4.320 0.017 0.000 0.216 382 A C 2.021 179.562 177.584 -0.071 0.000 1.154 382 A CA 1.603 53.559 52.037 -0.135 0.000 0.701 382 A CB -0.299 18.461 19.000 -0.400 0.000 0.789 382 A HN 0.571 nan 8.150 nan 0.000 0.465 383 K N -0.445 119.889 120.400 -0.110 0.000 2.166 383 K HA 0.029 4.359 4.320 0.017 0.000 0.201 383 K C 1.662 178.174 176.600 -0.147 0.000 1.052 383 K CA 1.057 57.290 56.287 -0.090 0.000 0.969 383 K CB -0.014 32.439 32.500 -0.078 0.000 0.761 383 K HN 0.347 nan 8.250 nan 0.000 0.459 384 K N -0.378 119.860 120.400 -0.270 0.000 2.365 384 K HA 0.023 4.353 4.320 0.017 0.000 0.197 384 K C -0.243 175.953 176.600 -0.672 0.000 1.042 384 K CA 0.664 56.646 56.287 -0.507 0.000 0.987 384 K CB 0.316 32.351 32.500 -0.776 0.000 0.779 384 K HN 0.031 nan 8.250 nan 0.000 0.484 385 Y N 0.243 120.492 120.300 -0.086 0.000 2.512 385 Y HA 0.024 4.585 4.550 0.017 0.000 0.348 385 Y C 0.709 176.613 175.900 0.007 0.000 0.990 385 Y CA -1.593 56.485 58.100 -0.037 0.000 1.033 385 Y CB 1.319 39.754 38.460 -0.043 0.000 1.259 385 Y HN -0.047 nan 8.280 nan 0.000 0.461 386 D N -0.183 120.328 120.400 0.185 0.000 2.104 386 D HA -0.168 4.483 4.640 0.017 0.000 0.194 386 D C -0.215 176.182 176.300 0.160 0.000 0.994 386 D CA 1.673 55.756 54.000 0.138 0.000 0.830 386 D CB 0.091 40.961 40.800 0.116 0.000 0.959 386 D HN 0.428 nan 8.370 nan 0.000 0.452 387 Q N 0.012 119.932 119.800 0.200 0.000 2.337 387 Q HA 0.494 4.845 4.340 0.017 0.000 0.260 387 Q C -1.372 174.785 176.000 0.262 0.000 0.982 387 Q CA -0.487 55.455 55.803 0.232 0.000 0.734 387 Q CB 2.857 31.735 28.738 0.233 0.000 1.272 387 Q HN 0.018 nan 8.270 nan 0.000 0.461 388 V N 1.329 121.410 119.914 0.278 0.000 2.495 388 V HA 0.785 4.916 4.120 0.017 0.000 0.298 388 V C -0.459 175.771 176.094 0.227 0.000 1.031 388 V CA -0.664 61.762 62.300 0.211 0.000 0.871 388 V CB 1.776 33.694 31.823 0.158 0.000 0.988 388 V HN 0.783 nan 8.190 nan 0.000 0.432 389 A N 4.677 127.565 122.820 0.114 0.000 2.330 389 A HA 0.871 5.201 4.320 0.017 0.000 0.327 389 A C -0.871 176.578 177.584 -0.225 0.000 1.155 389 A CA -0.548 51.379 52.037 -0.184 0.000 0.803 389 A CB 1.611 20.474 19.000 -0.228 0.000 1.208 389 A HN 0.646 nan 8.150 nan 0.000 0.477 390 V N 2.903 122.498 119.914 -0.532 0.000 2.417 390 V HA 0.405 4.535 4.120 0.017 0.000 0.291 390 V C -1.186 174.618 176.094 -0.483 0.000 1.024 390 V CA -0.321 61.725 62.300 -0.424 0.000 0.861 390 V CB 0.733 32.139 31.823 -0.695 0.000 0.985 390 V HN 0.760 nan 8.190 nan 0.000 0.436 391 Y N 2.586 122.759 120.300 -0.212 0.000 2.409 391 Y HA 0.705 5.265 4.550 0.017 0.000 0.339 391 Y C 0.246 176.112 175.900 -0.057 0.000 1.033 391 Y CA -0.824 57.196 58.100 -0.133 0.000 1.094 391 Y CB 1.726 40.152 38.460 -0.056 0.000 1.210 391 Y HN 0.669 nan 8.280 nan 0.000 0.456 392 E N 1.295 121.570 120.200 0.125 0.000 2.366 392 E HA 0.715 5.076 4.350 0.017 0.000 0.278 392 E C -1.710 174.971 176.600 0.136 0.000 0.923 392 E CA -0.703 55.769 56.400 0.120 0.000 0.761 392 E CB 1.721 31.476 29.700 0.092 0.000 1.231 392 E HN 0.653 nan 8.360 nan 0.000 0.443 393 S N 1.397 117.193 115.700 0.160 0.000 2.564 393 S HA 0.743 5.223 4.470 0.017 0.000 0.274 393 S C -1.010 173.709 174.600 0.197 0.000 1.124 393 S CA -0.841 57.474 58.200 0.192 0.000 0.869 393 S CB 1.888 65.236 63.200 0.246 0.000 1.105 393 S HN 0.276 nan 8.310 nan 0.000 0.472 394 S N 1.064 116.885 115.700 0.201 0.000 2.547 394 S HA 0.893 5.373 4.470 0.017 0.000 0.281 394 S C -1.441 173.303 174.600 0.240 0.000 1.118 394 S CA -0.796 57.481 58.200 0.127 0.000 0.947 394 S CB 0.792 64.032 63.200 0.065 0.000 1.053 394 S HN 0.858 nan 8.310 nan 0.000 0.482 395 F N -0.814 119.218 119.950 0.137 0.000 2.654 395 F HA 0.692 5.229 4.527 0.017 0.000 0.308 395 F C -0.626 175.250 175.800 0.126 0.000 1.108 395 F CA -0.882 57.184 58.000 0.110 0.000 0.957 395 F CB 0.727 39.780 39.000 0.089 0.000 1.309 395 F HN 0.292 nan 8.300 nan 0.000 0.446 396 T N 2.973 117.674 114.554 0.245 0.000 2.744 396 T HA 0.429 4.789 4.350 0.017 0.000 0.291 396 T C -2.635 172.265 174.700 0.333 0.000 0.957 396 T CA -1.136 61.077 62.100 0.188 0.000 1.002 396 T CB 0.871 69.821 68.868 0.136 0.000 0.919 396 T HN 0.351 nan 8.240 nan 0.000 0.468 397 P HA 0.052 nan 4.420 nan 0.000 0.263 397 P C 1.181 178.577 177.300 0.159 0.000 1.175 397 P CA -0.143 63.138 63.100 0.300 0.000 0.761 397 P CB 0.525 32.357 31.700 0.221 0.000 0.794 398 L N 2.699 123.983 121.223 0.101 0.000 2.051 398 L HA -0.263 4.087 4.340 0.017 0.000 0.214 398 L C 2.213 179.111 176.870 0.047 0.000 1.076 398 L CA 1.726 56.603 54.840 0.061 0.000 0.758 398 L CB -0.324 41.755 42.059 0.034 0.000 0.890 398 L HN 0.545 nan 8.230 nan 0.000 0.433 399 M N -1.046 118.573 119.600 0.031 0.000 2.103 399 M HA -0.333 4.157 4.480 0.017 0.000 0.255 399 M C 1.964 178.249 176.300 -0.025 0.000 1.074 399 M CA 1.945 57.266 55.300 0.034 0.000 1.090 399 M CB -0.405 32.108 32.600 -0.145 0.000 1.325 399 M HN 0.364 nan 8.290 nan 0.000 0.403 400 H N -0.641 118.489 119.070 0.101 0.000 2.548 400 H HA 0.083 4.649 4.556 0.016 0.000 0.268 400 H C 1.382 176.714 175.328 0.007 0.000 0.975 400 H CA 0.685 56.757 56.048 0.040 0.000 1.195 400 H CB -0.337 29.416 29.762 -0.014 0.000 1.397 400 H HN 0.470 nan 8.280 nan 0.000 0.572 401 N N 0.295 119.058 118.700 0.106 0.000 2.396 401 N HA -0.030 4.720 4.740 0.017 0.000 0.180 401 N C 1.718 177.217 175.510 -0.017 0.000 1.028 401 N CA 0.535 53.611 53.050 0.044 0.000 0.893 401 N CB 0.188 38.694 38.487 0.031 0.000 0.967 401 N HN 0.373 nan 8.380 nan 0.000 0.440 402 I N -0.832 119.692 120.570 -0.078 0.000 3.039 402 I HA -0.069 4.111 4.170 0.017 0.000 0.270 402 I C 1.885 177.878 176.117 -0.207 0.000 1.150 402 I CA 0.318 61.465 61.300 -0.254 0.000 1.448 402 I CB -0.075 37.574 38.000 -0.585 0.000 1.197 402 I HN 0.052 nan 8.210 nan 0.000 0.450 403 S N 0.725 116.418 115.700 -0.012 0.000 2.442 403 S HA -0.042 4.438 4.470 0.017 0.000 0.236 403 S C 1.848 176.516 174.600 0.114 0.000 1.007 403 S CA 0.967 59.262 58.200 0.158 0.000 0.965 403 S CB -0.269 63.157 63.200 0.377 0.000 0.773 403 S HN 0.633 nan 8.310 nan 0.000 0.504 404 G N 0.323 109.172 108.800 0.081 0.000 2.195 404 G HA2 -0.243 3.727 3.960 0.017 0.000 0.246 404 G HA3 -0.243 3.727 3.960 0.017 0.000 0.246 404 G C 0.336 175.274 174.900 0.063 0.000 0.984 404 G CA 0.140 45.281 45.100 0.068 0.000 0.633 404 G HN 0.790 nan 8.290 nan 0.000 0.525 405 S N 2.030 117.731 115.700 0.001 0.000 3.965 405 S HA 0.369 4.849 4.470 0.017 0.000 0.195 405 S C 1.654 176.007 174.600 -0.411 0.000 1.449 405 S CA 0.631 58.661 58.200 -0.283 0.000 0.965 405 S CB 0.428 63.307 63.200 -0.535 0.000 1.459 405 S HN 0.854 nan 8.310 nan 0.000 0.476 406 T N -0.921 113.569 114.554 -0.107 0.000 3.025 406 T HA -0.186 4.174 4.350 0.017 0.000 0.270 406 T C 1.437 176.102 174.700 -0.057 0.000 1.126 406 T CA 0.729 62.805 62.100 -0.040 0.000 1.105 406 T CB -0.843 68.055 68.868 0.049 0.000 0.884 406 T HN 0.760 nan 8.240 nan 0.000 0.522 407 Y N 0.737 121.017 120.300 -0.033 0.000 2.578 407 Y HA 0.433 4.992 4.550 0.015 0.000 0.297 407 Y C 0.767 176.624 175.900 -0.071 0.000 1.176 407 Y CA -1.002 57.073 58.100 -0.042 0.000 1.315 407 Y CB -0.409 38.026 38.460 -0.042 0.000 1.031 407 Y HN 0.014 nan 8.280 nan 0.000 0.524 408 K N 2.289 122.397 120.400 -0.486 0.000 2.142 408 K HA 0.146 4.477 4.320 0.017 0.000 0.250 408 K C -0.617 175.899 176.600 -0.140 0.000 1.148 408 K CA -0.310 55.752 56.287 -0.374 0.000 1.040 408 K CB 0.217 32.293 32.500 -0.708 0.000 1.569 408 K HN -0.010 nan 8.250 nan 0.000 0.361 409 K N 1.638 121.984 120.400 -0.089 0.000 2.234 409 K HA 0.192 4.522 4.320 0.017 0.000 0.282 409 K C -0.657 175.846 176.600 -0.161 0.000 1.039 409 K CA -0.389 55.843 56.287 -0.091 0.000 0.928 409 K CB 0.282 32.747 32.500 -0.059 0.000 1.039 409 K HN 0.213 nan 8.250 nan 0.000 0.470 410 F N 3.872 123.533 119.950 -0.483 0.000 2.410 410 F HA 0.354 4.891 4.527 0.016 0.000 0.348 410 F C -0.240 175.268 175.800 -0.487 0.000 1.106 410 F CA -0.211 57.448 58.000 -0.569 0.000 1.163 410 F CB 0.528 38.928 39.000 -1.000 0.000 1.129 410 F HN 0.311 nan 8.300 nan 0.000 0.516 411 M N 7.436 126.782 119.600 -0.423 0.000 2.321 411 M HA 0.473 4.963 4.480 0.017 0.000 0.315 411 M C -1.487 174.750 176.300 -0.106 0.000 1.052 411 M CA -1.050 54.151 55.300 -0.164 0.000 0.936 411 M CB 2.071 34.592 32.600 -0.132 0.000 1.639 411 M HN 0.386 nan 8.290 nan 0.000 0.433 412 V N 4.497 124.466 119.914 0.091 0.000 2.638 412 V HA 0.675 4.805 4.120 0.017 0.000 0.306 412 V C -1.393 174.778 176.094 0.130 0.000 1.052 412 V CA -0.397 61.981 62.300 0.131 0.000 0.885 412 V CB 2.308 34.292 31.823 0.268 0.000 0.999 412 V HN 0.950 nan 8.190 nan 0.000 0.424 413 R N 6.168 126.745 120.500 0.129 0.000 2.575 413 R HA 0.684 5.035 4.340 0.017 0.000 0.293 413 R C -1.380 175.019 176.300 0.164 0.000 0.983 413 R CA -0.607 55.584 56.100 0.152 0.000 0.887 413 R CB 2.389 32.784 30.300 0.160 0.000 1.184 413 R HN 0.708 nan 8.270 nan 0.000 0.445 414 I N 3.063 123.720 120.570 0.146 0.000 2.447 414 I HA 0.288 4.468 4.170 0.017 0.000 0.287 414 I C -0.455 175.756 176.117 0.157 0.000 1.023 414 I CA -1.097 60.264 61.300 0.102 0.000 1.083 414 I CB 2.232 40.231 38.000 -0.002 0.000 1.245 414 I HN 0.218 nan 8.210 nan 0.000 0.434 415 V N 5.216 125.212 119.914 0.136 0.000 2.406 415 V HA 0.383 4.513 4.120 0.017 0.000 0.272 415 V C 0.503 176.649 176.094 0.086 0.000 1.043 415 V CA -0.246 62.126 62.300 0.120 0.000 0.915 415 V CB 1.270 33.184 31.823 0.151 0.000 0.988 415 V HN 0.874 nan 8.190 nan 0.000 0.466 416 T N 1.199 115.818 114.554 0.107 0.000 2.942 416 T HA 0.408 4.768 4.350 0.017 0.000 0.289 416 T C -0.254 174.448 174.700 0.004 0.000 1.044 416 T CA -0.894 61.248 62.100 0.069 0.000 1.023 416 T CB 1.764 70.741 68.868 0.182 0.000 1.123 416 T HN 0.473 nan 8.240 nan 0.000 0.512 417 N N 0.485 119.125 118.700 -0.100 0.000 2.401 417 N HA 0.054 4.804 4.740 0.017 0.000 0.255 417 N C 0.547 176.105 175.510 0.080 0.000 1.110 417 N CA -0.005 52.972 53.050 -0.120 0.000 0.949 417 N CB 0.678 39.013 38.487 -0.253 0.000 1.110 417 N HN 0.874 nan 8.380 nan 0.000 0.490 418 H N 3.796 122.915 119.070 0.081 0.000 2.491 418 H HA 0.120 4.686 4.556 0.017 0.000 0.290 418 H C 1.540 176.931 175.328 0.104 0.000 1.050 418 H CA 1.748 57.884 56.048 0.146 0.000 1.309 418 H CB 0.392 30.296 29.762 0.237 0.000 1.392 418 H HN 0.682 nan 8.280 nan 0.000 0.554 419 A N -0.022 122.790 122.820 -0.013 0.000 1.872 419 A HA -0.136 4.194 4.320 0.017 0.000 0.214 419 A C 2.218 179.763 177.584 -0.065 0.000 1.187 419 A CA 1.719 53.714 52.037 -0.070 0.000 0.614 419 A CB -0.411 18.595 19.000 0.010 0.000 0.826 419 A HN 0.511 nan 8.150 nan 0.000 0.442 420 D N -1.886 118.499 120.400 -0.025 0.000 2.137 420 D HA 0.123 4.774 4.640 0.017 0.000 0.202 420 D C 1.549 177.839 176.300 -0.017 0.000 0.970 420 D CA 1.928 55.917 54.000 -0.018 0.000 0.837 420 D CB -0.049 40.743 40.800 -0.015 0.000 0.981 420 D HN 0.608 nan 8.370 nan 0.000 0.475 421 G N 0.784 109.585 108.800 0.002 0.000 2.176 421 G HA2 -0.285 3.685 3.960 0.017 0.000 0.253 421 G HA3 -0.285 3.685 3.960 0.017 0.000 0.253 421 G C 0.236 175.133 174.900 -0.006 0.000 0.979 421 G CA 0.381 45.499 45.100 0.030 0.000 0.641 421 G HN 0.500 nan 8.290 nan 0.000 0.530 422 E N 0.915 121.096 120.200 -0.030 0.000 2.366 422 E HA 0.337 4.697 4.350 0.017 0.000 0.266 422 E C 0.445 177.012 176.600 -0.054 0.000 1.015 422 E CA -0.319 56.053 56.400 -0.048 0.000 0.906 422 E CB 0.679 30.348 29.700 -0.050 0.000 0.979 422 E HN 0.151 nan 8.360 nan 0.000 0.443 423 V N 7.374 127.257 119.914 -0.052 0.000 2.446 423 V HA -0.034 4.096 4.120 0.017 0.000 0.276 423 V C 1.287 177.367 176.094 -0.023 0.000 1.030 423 V CA 0.304 62.577 62.300 -0.045 0.000 1.033 423 V CB 0.681 32.464 31.823 -0.068 0.000 0.993 423 V HN 0.735 nan 8.190 nan 0.000 0.477 424 L N 4.229 125.457 121.223 0.007 0.000 2.416 424 L HA 0.456 4.806 4.340 0.017 0.000 0.216 424 L C 1.048 178.003 176.870 0.140 0.000 1.098 424 L CA 0.720 55.630 54.840 0.117 0.000 0.840 424 L CB 0.116 42.254 42.059 0.132 0.000 0.981 424 L HN 0.798 nan 8.230 nan 0.000 0.462 425 G N -0.674 108.154 108.800 0.046 0.000 2.655 425 G HA2 0.502 4.473 3.960 0.017 0.000 0.296 425 G HA3 0.502 4.473 3.960 0.017 0.000 0.296 425 G C -1.958 172.805 174.900 -0.228 0.000 1.485 425 G CA -0.356 44.696 45.100 -0.081 0.000 0.869 425 G HN -0.301 nan 8.290 nan 0.000 0.540 426 V N 2.716 122.342 119.914 -0.480 0.000 2.577 426 V HA 0.603 4.734 4.120 0.017 0.000 0.303 426 V C -1.059 174.694 176.094 -0.568 0.000 1.042 426 V CA -0.892 61.191 62.300 -0.362 0.000 0.872 426 V CB 1.897 33.624 31.823 -0.160 0.000 0.998 426 V HN 0.818 nan 8.190 nan 0.000 0.423 427 H N 5.421 124.501 119.070 0.017 0.000 2.744 427 H HA 0.634 5.200 4.556 0.017 0.000 0.339 427 H C -0.896 174.423 175.328 -0.015 0.000 1.004 427 H CA -0.505 55.550 56.048 0.011 0.000 1.257 427 H CB 2.058 31.838 29.762 0.030 0.000 1.552 427 H HN 0.487 nan 8.280 nan 0.000 0.522 428 M N 3.174 122.788 119.600 0.023 0.000 2.464 428 M HA 0.316 4.806 4.480 0.017 0.000 0.308 428 M C -1.129 175.025 176.300 -0.244 0.000 1.127 428 M CA -1.080 54.151 55.300 -0.115 0.000 0.913 428 M CB 3.091 35.637 32.600 -0.090 0.000 1.689 428 M HN 0.273 nan 8.290 nan 0.000 0.445 429 L N 2.157 123.105 121.223 -0.459 0.000 2.381 429 L HA 0.998 5.348 4.340 0.017 0.000 0.274 429 L C -0.416 175.933 176.870 -0.868 0.000 0.988 429 L CA 0.405 54.962 54.840 -0.471 0.000 0.824 429 L CB 1.888 43.766 42.059 -0.302 0.000 1.263 429 L HN 0.837 nan 8.230 nan 0.000 0.410 430 G N 2.866 111.322 108.800 -0.574 0.000 2.339 430 G HA2 0.037 4.007 3.960 0.017 0.000 0.381 430 G HA3 0.037 4.007 3.960 0.017 0.000 0.381 430 G C -1.702 173.169 174.900 -0.048 0.000 1.400 430 G CA -0.938 43.936 45.100 -0.376 0.000 1.002 430 G HN 0.614 nan 8.290 nan 0.000 0.633 431 D N 0.223 120.713 120.400 0.149 0.000 2.488 431 D HA 0.366 5.016 4.640 0.017 0.000 0.238 431 D C 1.205 177.645 176.300 0.234 0.000 1.138 431 D CA 1.711 55.805 54.000 0.156 0.000 0.873 431 D CB 0.940 41.831 40.800 0.151 0.000 1.183 431 D HN 0.941 nan 8.370 nan 0.000 0.458 432 S N -0.153 115.623 115.700 0.128 0.000 2.691 432 S HA -0.281 4.199 4.470 0.017 0.000 0.262 432 S C 1.742 176.412 174.600 0.116 0.000 1.284 432 S CA 1.306 59.574 58.200 0.114 0.000 1.372 432 S CB -1.331 61.937 63.200 0.113 0.000 1.693 432 S HN 0.659 nan 8.310 nan 0.000 0.647 433 S N 1.817 117.587 115.700 0.118 0.000 2.402 433 S HA -0.072 4.409 4.470 0.017 0.000 0.233 433 S C -0.647 173.930 174.600 -0.039 0.000 1.030 433 S CA 1.548 59.778 58.200 0.051 0.000 1.003 433 S CB -1.554 61.593 63.200 -0.089 0.000 0.813 433 S HN 0.523 nan 8.310 nan 0.000 0.477 434 P HA 0.038 nan 4.420 nan 0.000 0.221 434 P C 1.461 178.742 177.300 -0.031 0.000 1.150 434 P CA 0.925 63.931 63.100 -0.157 0.000 0.800 434 P CB 0.002 31.474 31.700 -0.379 0.000 0.787 435 E N -0.491 119.717 120.200 0.014 0.000 2.060 435 E HA -0.005 4.356 4.350 0.017 0.000 0.189 435 E C 2.109 178.725 176.600 0.027 0.000 0.974 435 E CA 0.787 57.208 56.400 0.035 0.000 0.808 435 E CB -0.702 29.025 29.700 0.045 0.000 0.768 435 E HN 0.295 nan 8.360 nan 0.000 0.453 436 I N 0.798 121.392 120.570 0.039 0.000 2.286 436 I HA -0.240 3.940 4.170 0.017 0.000 0.248 436 I C 2.397 178.527 176.117 0.021 0.000 1.115 436 I CA 0.601 61.927 61.300 0.044 0.000 1.392 436 I CB -0.151 37.905 38.000 0.094 0.000 1.065 436 I HN 0.036 nan 8.210 nan 0.000 0.418 437 I N 0.801 121.374 120.570 0.005 0.000 2.614 437 I HA -0.262 3.918 4.170 0.017 0.000 0.258 437 I C 2.409 178.513 176.117 -0.022 0.000 1.189 437 I CA 1.340 62.630 61.300 -0.018 0.000 1.462 437 I CB -0.330 37.647 38.000 -0.039 0.000 1.092 437 I HN 0.189 nan 8.210 nan 0.000 0.442 438 Q N 0.352 120.145 119.800 -0.012 0.000 2.084 438 Q HA -0.174 4.177 4.340 0.017 0.000 0.202 438 Q C 2.210 178.201 176.000 -0.015 0.000 0.978 438 Q CA 2.549 58.345 55.803 -0.011 0.000 0.844 438 Q CB -0.353 28.386 28.738 0.002 0.000 0.898 438 Q HN 0.595 nan 8.270 nan 0.000 0.426 439 S N -0.832 114.861 115.700 -0.011 0.000 2.371 439 S HA -0.079 4.401 4.470 0.017 0.000 0.224 439 S C 2.030 176.616 174.600 -0.023 0.000 1.029 439 S CA 1.050 59.242 58.200 -0.014 0.000 0.978 439 S CB -0.625 62.570 63.200 -0.008 0.000 0.833 439 S HN 0.229 nan 8.310 nan 0.000 0.466 440 V N 2.540 122.439 119.914 -0.025 0.000 2.469 440 V HA -0.196 3.934 4.120 0.017 0.000 0.251 440 V C 2.802 178.868 176.094 -0.048 0.000 1.064 440 V CA 1.627 63.905 62.300 -0.037 0.000 1.066 440 V CB -1.354 30.446 31.823 -0.039 0.000 0.667 440 V HN 0.605 nan 8.190 nan 0.000 0.461 441 A N -0.437 122.355 122.820 -0.046 0.000 2.015 441 A HA -0.098 4.232 4.320 0.017 0.000 0.219 441 A C 2.152 179.709 177.584 -0.045 0.000 1.163 441 A CA 1.442 53.448 52.037 -0.052 0.000 0.646 441 A CB -0.419 18.552 19.000 -0.048 0.000 0.806 441 A HN 0.535 nan 8.150 nan 0.000 0.448 442 I N -0.964 119.584 120.570 -0.036 0.000 2.233 442 I HA -0.271 3.910 4.170 0.017 0.000 0.243 442 I C 2.421 178.516 176.117 -0.036 0.000 1.093 442 I CA 0.901 62.181 61.300 -0.032 0.000 1.380 442 I CB -0.535 37.450 38.000 -0.025 0.000 1.067 442 I HN 0.346 nan 8.210 nan 0.000 0.413 443 C N 0.883 120.160 119.300 -0.040 0.000 2.401 443 C HA -0.177 4.293 4.460 0.017 0.000 0.276 443 C C 2.730 177.690 174.990 -0.049 0.000 1.233 443 C CA 0.796 59.787 59.018 -0.046 0.000 1.753 443 C CB -1.044 26.666 27.740 -0.052 0.000 2.029 443 C HN 0.442 nan 8.230 nan 0.000 0.478 444 L N -0.023 121.169 121.223 -0.053 0.000 2.095 444 L HA -0.025 4.325 4.340 0.017 0.000 0.204 444 L C 1.665 178.507 176.870 -0.046 0.000 1.080 444 L CA 1.075 55.883 54.840 -0.054 0.000 0.759 444 L CB -0.713 41.306 42.059 -0.066 0.000 0.914 444 L HN 0.325 nan 8.230 nan 0.000 0.439 445 K N 0.480 120.853 120.400 -0.045 0.000 2.278 445 K HA 0.133 4.464 4.320 0.017 0.000 0.237 445 K C 0.394 176.975 176.600 -0.031 0.000 1.229 445 K CA 0.121 56.385 56.287 -0.038 0.000 1.155 445 K CB 0.134 32.610 32.500 -0.040 0.000 1.590 445 K HN 0.221 nan 8.250 nan 0.000 0.290 446 M N 0.040 119.622 119.600 -0.029 0.000 1.794 446 M HA 0.027 4.518 4.480 0.017 0.000 0.377 446 M C 0.187 176.471 176.300 -0.027 0.000 0.911 446 M CA 0.542 55.826 55.300 -0.027 0.000 1.154 446 M CB 0.988 33.570 32.600 -0.030 0.000 2.342 446 M HN 0.592 nan 8.290 nan 0.000 0.902 447 G N 2.569 111.351 108.800 -0.030 0.000 2.414 447 G HA2 0.028 3.999 3.960 0.017 0.000 0.256 447 G HA3 0.028 3.999 3.960 0.017 0.000 0.256 447 G C -0.121 174.755 174.900 -0.039 0.000 1.128 447 G CA 0.287 45.370 45.100 -0.027 0.000 0.944 447 G HN 0.795 nan 8.290 nan 0.000 0.500 448 A N -0.198 122.592 122.820 -0.051 0.000 2.346 448 A HA 0.769 5.099 4.320 0.017 0.000 0.252 448 A C 0.674 178.212 177.584 -0.076 0.000 1.089 448 A CA 0.431 52.427 52.037 -0.069 0.000 0.797 448 A CB 0.629 19.581 19.000 -0.079 0.000 1.047 448 A HN 0.589 nan 8.150 nan 0.000 0.494 449 K N -0.059 120.281 120.400 -0.101 0.000 2.350 449 K HA 0.414 4.744 4.320 0.017 0.000 0.241 449 K C 0.420 176.918 176.600 -0.170 0.000 0.994 449 K CA -0.838 55.385 56.287 -0.107 0.000 0.839 449 K CB 1.745 34.187 32.500 -0.097 0.000 1.244 449 K HN 0.464 nan 8.250 nan 0.000 0.443 450 I N 1.597 122.067 120.570 -0.167 0.000 2.916 450 I HA -0.215 3.965 4.170 0.017 0.000 0.267 450 I C 1.593 177.369 176.117 -0.569 0.000 1.263 450 I CA 1.500 62.645 61.300 -0.258 0.000 1.471 450 I CB -0.154 37.727 38.000 -0.199 0.000 1.089 450 I HN 0.671 nan 8.210 nan 0.000 0.468 451 S N -1.026 114.301 115.700 -0.622 0.000 2.436 451 S HA -0.082 4.398 4.470 0.017 0.000 0.228 451 S C 1.708 175.883 174.600 -0.708 0.000 1.014 451 S CA 0.723 58.273 58.200 -1.083 0.000 0.950 451 S CB -0.452 62.482 63.200 -0.443 0.000 0.784 451 S HN 0.405 nan 8.310 nan 0.000 0.504 452 D N 1.896 122.061 120.400 -0.393 0.000 2.117 452 D HA -0.031 4.619 4.640 0.017 0.000 0.197 452 D C 2.112 178.277 176.300 -0.225 0.000 0.987 452 D CA 0.935 54.789 54.000 -0.244 0.000 0.829 452 D CB -0.396 40.306 40.800 -0.162 0.000 0.961 452 D HN 0.335 nan 8.370 nan 0.000 0.460 453 V N 1.043 120.803 119.914 -0.257 0.000 2.255 453 V HA -0.230 3.901 4.120 0.017 0.000 0.243 453 V C 2.202 178.224 176.094 -0.119 0.000 1.038 453 V CA 1.629 63.834 62.300 -0.160 0.000 1.008 453 V CB -0.975 30.761 31.823 -0.145 0.000 0.645 453 V HN 0.252 nan 8.190 nan 0.000 0.449 454 Y N 0.013 120.273 120.300 -0.066 0.000 2.632 454 Y HA 0.192 4.752 4.550 0.017 0.000 0.301 454 Y C 1.729 177.609 175.900 -0.034 0.000 1.172 454 Y CA 0.110 58.181 58.100 -0.049 0.000 1.328 454 Y CB -1.306 37.127 38.460 -0.045 0.000 1.016 454 Y HN 0.211 nan 8.280 nan 0.000 0.529 455 N N 0.003 118.688 118.700 -0.024 0.000 2.325 455 N HA 0.018 4.769 4.740 0.017 0.000 0.182 455 N C -0.111 175.402 175.510 0.005 0.000 1.088 455 N CA 0.409 53.475 53.050 0.028 0.000 0.879 455 N CB 0.248 38.713 38.487 -0.038 0.000 0.983 455 N HN 0.265 nan 8.380 nan 0.000 0.471 456 T N 1.565 116.109 114.554 -0.016 0.000 2.918 456 T HA 0.236 4.596 4.350 0.017 0.000 0.302 456 T C 0.785 175.485 174.700 0.000 0.000 1.045 456 T CA 0.007 62.098 62.100 -0.015 0.000 1.114 456 T CB 1.288 70.140 68.868 -0.026 0.000 0.965 456 T HN -0.028 nan 8.240 nan 0.000 0.540 457 I N 2.070 122.638 120.570 -0.004 0.000 2.428 457 I HA 0.319 4.499 4.170 0.017 0.000 0.289 457 I C 1.397 177.510 176.117 -0.008 0.000 1.019 457 I CA -0.480 60.817 61.300 -0.005 0.000 1.351 457 I CB 0.792 38.789 38.000 -0.006 0.000 1.412 457 I HN 0.679 nan 8.210 nan 0.000 0.513 458 G N 4.671 113.463 108.800 -0.013 0.000 2.594 458 G HA2 0.314 4.284 3.960 0.017 0.000 0.243 458 G HA3 0.314 4.284 3.960 0.017 0.000 0.243 458 G C -0.641 174.262 174.900 0.004 0.000 1.229 458 G CA -0.296 44.797 45.100 -0.011 0.000 0.843 458 G HN 0.439 nan 8.290 nan 0.000 0.578 459 V N 1.467 121.389 119.914 0.013 0.000 2.384 459 V HA 0.575 4.706 4.120 0.017 0.000 0.287 459 V C -0.833 175.300 176.094 0.065 0.000 1.020 459 V CA -0.896 61.421 62.300 0.028 0.000 0.850 459 V CB 1.021 32.848 31.823 0.006 0.000 0.987 459 V HN 0.875 nan 8.190 nan 0.000 0.436 460 H N 6.511 125.552 119.070 -0.048 0.000 2.492 460 H HA 0.819 5.386 4.556 0.018 0.000 0.345 460 H C -2.527 172.771 175.328 -0.050 0.000 1.136 460 H CA -1.938 54.075 56.048 -0.058 0.000 1.202 460 H CB 2.000 31.730 29.762 -0.054 0.000 1.524 460 H HN 0.641 nan 8.280 nan 0.000 0.506 461 P HA 0.302 nan 4.420 nan 0.000 0.293 461 P C -1.224 175.984 177.300 -0.154 0.000 1.313 461 P CA -0.599 62.272 63.100 -0.383 0.000 0.787 461 P CB 1.242 32.654 31.700 -0.480 0.000 0.910 462 T N -2.006 112.493 114.554 -0.091 0.000 2.865 462 T HA 0.384 4.744 4.350 0.017 0.000 0.294 462 T C 0.763 175.380 174.700 -0.138 0.000 1.119 462 T CA -0.565 61.478 62.100 -0.095 0.000 1.007 462 T CB 1.340 70.171 68.868 -0.062 0.000 1.225 462 T HN -0.022 nan 8.240 nan 0.000 0.515 463 S N 0.230 115.821 115.700 -0.182 0.000 2.377 463 S HA 0.115 4.595 4.470 0.017 0.000 0.223 463 S C 2.519 176.969 174.600 -0.250 0.000 1.030 463 S CA 0.782 58.795 58.200 -0.312 0.000 0.970 463 S CB -0.857 61.886 63.200 -0.762 0.000 0.830 463 S HN 0.935 nan 8.310 nan 0.000 0.473 464 A N 2.355 125.086 122.820 -0.149 0.000 1.997 464 A HA -0.252 4.078 4.320 0.017 0.000 0.221 464 A C 1.930 179.505 177.584 -0.014 0.000 1.172 464 A CA 1.914 53.933 52.037 -0.031 0.000 0.645 464 A CB -0.773 18.222 19.000 -0.008 0.000 0.813 464 A HN 0.791 nan 8.150 nan 0.000 0.454 465 E N -0.630 119.546 120.200 -0.040 0.000 2.409 465 E HA -0.179 4.181 4.350 0.017 0.000 0.198 465 E C 1.337 177.922 176.600 -0.025 0.000 1.024 465 E CA 0.840 57.223 56.400 -0.029 0.000 0.861 465 E CB -0.220 29.461 29.700 -0.032 0.000 0.788 465 E HN 0.557 nan 8.360 nan 0.000 0.521 466 E N 1.276 121.465 120.200 -0.019 0.000 2.160 466 E HA -0.163 4.198 4.350 0.017 0.000 0.195 466 E C 2.138 178.781 176.600 0.071 0.000 0.991 466 E CA 0.774 57.197 56.400 0.039 0.000 0.810 466 E CB -0.197 29.615 29.700 0.186 0.000 0.742 466 E HN 0.463 nan 8.360 nan 0.000 0.466 467 L N -0.195 121.070 121.223 0.070 0.000 2.081 467 L HA -0.245 4.105 4.340 0.017 0.000 0.212 467 L C 2.200 179.084 176.870 0.024 0.000 1.080 467 L CA 1.009 55.878 54.840 0.049 0.000 0.754 467 L CB -0.275 41.805 42.059 0.034 0.000 0.893 467 L HN 0.175 nan 8.230 nan 0.000 0.433 468 C N -1.393 117.921 119.300 0.023 0.000 2.754 468 C HA 0.122 4.592 4.460 0.017 0.000 0.276 468 C C 2.013 177.035 174.990 0.054 0.000 1.264 468 C CA -0.027 59.011 59.018 0.035 0.000 1.700 468 C CB -0.772 26.977 27.740 0.016 0.000 1.885 468 C HN 0.371 nan 8.230 nan 0.000 0.607 469 S N -0.024 115.700 115.700 0.040 0.000 2.629 469 S HA 0.318 4.799 4.470 0.017 0.000 0.236 469 S C 0.253 174.875 174.600 0.036 0.000 1.010 469 S CA -0.012 58.201 58.200 0.023 0.000 0.981 469 S CB 0.025 63.220 63.200 -0.008 0.000 0.919 469 S HN 0.542 nan 8.310 nan 0.000 0.514 470 M N 1.576 121.212 119.600 0.060 0.000 2.066 470 M HA 0.431 4.921 4.480 0.017 0.000 0.340 470 M C 0.738 177.087 176.300 0.081 0.000 1.053 470 M CA -0.151 55.199 55.300 0.082 0.000 0.983 470 M CB 1.510 34.161 32.600 0.085 0.000 1.520 470 M HN 0.023 nan 8.290 nan 0.000 0.428 471 R N 0.028 120.576 120.500 0.079 0.000 2.310 471 R HA 0.131 4.482 4.340 0.017 0.000 0.199 471 R C 0.304 176.747 176.300 0.240 0.000 0.891 471 R CA 0.426 56.530 56.100 0.007 0.000 1.060 471 R CB 0.817 30.939 30.300 -0.297 0.000 1.188 471 R HN 0.682 nan 8.270 nan 0.000 0.607 472 T N 0.772 115.425 114.554 0.167 0.000 2.795 472 T HA 0.461 4.821 4.350 0.017 0.000 0.282 472 T C -2.651 171.927 174.700 -0.203 0.000 0.980 472 T CA -2.273 59.847 62.100 0.034 0.000 1.012 472 T CB 1.997 70.864 68.868 -0.003 0.000 0.936 472 T HN -0.220 nan 8.240 nan 0.000 0.457 473 P HA 0.307 nan 4.420 nan 0.000 0.269 473 P C 0.535 177.453 177.300 -0.637 0.000 1.209 473 P CA -0.457 61.964 63.100 -1.131 0.000 0.776 473 P CB 0.456 31.265 31.700 -1.484 0.000 0.876 474 A N 2.477 124.950 122.820 -0.578 0.000 1.878 474 A HA 0.122 4.453 4.320 0.017 0.000 0.213 474 A C 0.346 177.806 177.584 -0.208 0.000 1.192 474 A CA 1.562 53.440 52.037 -0.264 0.000 0.619 474 A CB -0.786 18.129 19.000 -0.140 0.000 0.837 474 A HN 0.706 nan 8.150 nan 0.000 0.446 475 Y N -5.382 114.629 120.300 -0.482 0.000 2.871 475 Y HA 0.714 5.274 4.550 0.017 0.000 0.331 475 Y C -1.034 174.506 175.900 -0.600 0.000 1.378 475 Y CA -2.539 55.316 58.100 -0.408 0.000 1.079 475 Y CB 0.373 38.720 38.460 -0.189 0.000 1.441 475 Y HN -0.023 nan 8.280 nan 0.000 0.446 476 F N -0.844 119.131 119.950 0.042 0.000 2.706 476 F HA 0.722 5.259 4.527 0.018 0.000 0.328 476 F C -1.516 174.333 175.800 0.080 0.000 1.123 476 F CA -1.514 56.487 58.000 0.002 0.000 0.978 476 F CB 1.665 40.616 39.000 -0.081 0.000 1.404 476 F HN 0.397 nan 8.300 nan 0.000 0.497 477 Y N 0.055 120.513 120.300 0.264 0.000 2.386 477 Y HA 0.397 4.958 4.550 0.017 0.000 0.334 477 Y C -0.750 175.235 175.900 0.142 0.000 1.002 477 Y CA -1.123 57.087 58.100 0.184 0.000 1.068 477 Y CB 2.014 40.563 38.460 0.147 0.000 1.203 477 Y HN 0.454 nan 8.280 nan 0.000 0.443 478 E N 3.895 124.229 120.200 0.225 0.000 2.751 478 E HA 0.284 4.645 4.350 0.017 0.000 0.219 478 E C -0.259 176.426 176.600 0.142 0.000 1.060 478 E CA -0.314 56.176 56.400 0.150 0.000 0.893 478 E CB 0.771 30.519 29.700 0.080 0.000 1.300 478 E HN 0.598 nan 8.360 nan 0.000 0.433 479 K N -0.353 120.149 120.400 0.169 0.000 3.658 479 K HA -0.214 4.117 4.320 0.017 0.000 0.372 479 K C 0.393 177.126 176.600 0.222 0.000 0.598 479 K CA 1.779 58.153 56.287 0.145 0.000 1.635 479 K CB -1.181 31.372 32.500 0.088 0.000 1.178 479 K HN 0.599 nan 8.250 nan 0.000 0.470 480 G N -0.868 108.074 108.800 0.237 0.000 2.682 480 G HA2 0.739 4.709 3.960 0.017 0.000 0.290 480 G HA3 0.739 4.709 3.960 0.017 0.000 0.290 480 G C -1.320 173.594 174.900 0.024 0.000 1.425 480 G CA 0.200 45.443 45.100 0.238 0.000 0.807 480 G HN 0.186 nan 8.290 nan 0.000 0.482 481 K N -2.406 117.869 120.400 -0.209 0.000 8.334 481 K HA 0.499 4.830 4.320 0.017 0.000 0.987 481 K C -0.742 175.480 176.600 -0.630 0.000 0.886 481 K CA 0.209 56.310 56.287 -0.309 0.000 0.948 481 K CB 0.142 32.523 32.500 -0.197 0.000 1.817 481 K HN 1.892 nan 8.250 nan 0.000 0.875 482 R N 0.000 120.155 120.500 -0.574 0.000 2.786 482 R HA 0.000 4.350 4.340 0.017 0.000 0.208 482 R CA 0.000 55.584 56.100 -0.860 0.000 0.921 482 R CB 0.000 30.008 30.300 -0.487 0.000 0.687 482 R HN 0.000 nan 8.270 nan 0.000 0.535