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 1bnt_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.367 175.328 0.065 0.000 0.993 4 H CA 0.000 56.085 56.048 0.062 0.000 1.023 4 H CB 0.000 29.789 29.762 0.045 0.000 1.292 5 W N 1.990 123.393 121.300 0.171 0.000 2.187 5 W HA 0.497 5.157 4.660 -0.000 0.000 0.348 5 W C -0.422 176.120 176.519 0.039 0.000 1.282 5 W CA 0.675 58.064 57.345 0.073 0.000 1.271 5 W CB -0.227 29.135 29.460 -0.163 0.000 1.170 5 W HN 0.746 nan 8.180 nan 0.000 0.583 6 G N 1.704 110.567 108.800 0.106 0.000 2.694 6 G HA2 0.380 4.317 3.960 -0.038 0.000 0.246 6 G HA3 0.380 4.317 3.960 -0.038 0.000 0.246 6 G C -1.779 173.014 174.900 -0.179 0.000 1.205 6 G CA -0.684 44.270 45.100 -0.243 0.000 0.891 6 G HN 0.467 nan 8.290 nan 0.000 0.515 7 Y N 0.784 121.061 120.300 -0.039 0.000 2.707 7 Y HA 0.463 4.983 4.550 -0.051 0.000 0.249 7 Y C 1.465 177.300 175.900 -0.108 0.000 1.166 7 Y CA -0.187 57.906 58.100 -0.011 0.000 1.184 7 Y CB 1.063 39.519 38.460 -0.006 0.000 1.240 7 Y HN 0.658 nan 8.280 nan 0.000 0.547 8 G N 0.163 108.943 108.800 -0.034 0.000 2.557 8 G HA2 0.098 4.035 3.960 -0.038 0.000 0.292 8 G HA3 0.098 4.035 3.960 -0.038 0.000 0.292 8 G C 0.934 175.782 174.900 -0.086 0.000 1.237 8 G CA -0.416 44.653 45.100 -0.052 0.000 0.978 8 G HN 0.155 nan 8.290 nan 0.000 0.498 9 K N -1.027 119.279 120.400 -0.157 0.000 2.103 9 K HA -0.151 4.146 4.320 -0.038 0.000 0.207 9 K C 1.924 178.332 176.600 -0.320 0.000 1.048 9 K CA 1.627 57.752 56.287 -0.270 0.000 0.930 9 K CB -0.178 32.053 32.500 -0.449 0.000 0.716 9 K HN 0.683 nan 8.250 nan 0.000 0.444 10 H N -0.800 118.215 119.070 -0.091 0.000 2.551 10 H HA 0.037 4.568 4.556 -0.040 0.000 0.266 10 H C 0.623 175.584 175.328 -0.612 0.000 0.964 10 H CA 0.903 56.785 56.048 -0.277 0.000 1.180 10 H CB 0.316 29.985 29.762 -0.155 0.000 1.408 10 H HN 0.405 nan 8.280 nan 0.000 0.563 11 N N -0.517 118.030 118.700 -0.255 0.000 2.217 11 N HA 0.091 4.809 4.740 -0.038 0.000 0.239 11 N C 0.492 176.082 175.510 0.133 0.000 1.330 11 N CA 0.203 53.188 53.050 -0.109 0.000 0.838 11 N CB -0.029 38.458 38.487 0.001 0.000 1.287 11 N HN 0.154 nan 8.380 nan 0.000 0.498 12 G N 1.262 110.086 108.800 0.041 0.000 2.525 12 G HA2 0.372 4.309 3.960 -0.038 0.000 0.287 12 G HA3 0.372 4.309 3.960 -0.038 0.000 0.287 12 G C -1.540 173.020 174.900 -0.566 0.000 1.350 12 G CA -1.286 43.754 45.100 -0.099 0.000 1.039 12 G HN -0.118 nan 8.290 nan 0.000 0.513 13 P HA -0.180 nan 4.420 nan 0.000 0.218 13 P C 1.311 178.131 177.300 -0.800 0.000 1.154 13 P CA 1.781 63.841 63.100 -1.733 0.000 0.872 13 P CB 0.119 31.175 31.700 -1.073 0.000 0.790 14 E N -2.278 117.678 120.200 -0.406 0.000 2.338 14 E HA -0.159 4.169 4.350 -0.038 0.000 0.197 14 E C 1.614 178.163 176.600 -0.085 0.000 1.007 14 E CA 1.010 57.277 56.400 -0.221 0.000 0.849 14 E CB -1.045 28.506 29.700 -0.248 0.000 0.774 14 E HN 0.526 nan 8.360 nan 0.000 0.506 15 H N -1.567 117.494 119.070 -0.015 0.000 2.575 15 H HA 0.065 4.600 4.556 -0.036 0.000 0.267 15 H C 0.642 176.096 175.328 0.210 0.000 0.966 15 H CA 0.154 56.262 56.048 0.100 0.000 1.165 15 H CB 0.152 29.966 29.762 0.087 0.000 1.433 15 H HN 0.242 nan 8.280 nan 0.000 0.544 16 W N 1.743 123.170 121.300 0.212 0.000 2.392 16 W HA -0.121 4.515 4.660 -0.039 0.000 0.279 16 W C 2.353 178.980 176.519 0.181 0.000 1.225 16 W CA 1.266 58.723 57.345 0.187 0.000 1.233 16 W CB -1.079 28.438 29.460 0.094 0.000 1.122 16 W HN 0.573 nan 8.180 nan 0.000 0.561 17 H N -0.987 118.263 119.070 0.301 0.000 2.489 17 H HA -0.035 4.498 4.556 -0.038 0.000 0.295 17 H C 1.805 177.201 175.328 0.112 0.000 1.082 17 H CA 1.793 57.949 56.048 0.180 0.000 1.295 17 H CB -0.525 29.296 29.762 0.099 0.000 1.380 17 H HN 0.027 nan 8.280 nan 0.000 0.548 18 K N 0.099 120.250 120.400 -0.415 0.000 2.103 18 K HA -0.079 4.218 4.320 -0.038 0.000 0.204 18 K C 1.237 177.720 176.600 -0.194 0.000 1.052 18 K CA 1.379 57.469 56.287 -0.329 0.000 0.945 18 K CB 0.225 32.534 32.500 -0.318 0.000 0.722 18 K HN 0.458 nan 8.250 nan 0.000 0.443 19 D N -0.798 119.473 120.400 -0.216 0.000 2.355 19 D HA 0.040 4.657 4.640 -0.038 0.000 0.206 19 D C -0.412 175.391 176.300 -0.829 0.000 1.010 19 D CA 0.613 54.311 54.000 -0.502 0.000 0.875 19 D CB 0.542 40.971 40.800 -0.618 0.000 0.966 19 D HN 0.024 nan 8.370 nan 0.000 0.512 20 F N 1.162 121.101 119.950 -0.018 0.000 2.564 20 F HA 0.275 4.778 4.527 -0.040 0.000 0.368 20 F C -1.711 174.108 175.800 0.031 0.000 1.127 20 F CA -1.953 56.030 58.000 -0.029 0.000 1.170 20 F CB 1.762 40.700 39.000 -0.104 0.000 1.397 20 F HN -0.234 nan 8.300 nan 0.000 0.493 21 P HA -0.206 nan 4.420 nan 0.000 0.221 21 P C 1.918 179.296 177.300 0.130 0.000 1.145 21 P CA 1.073 64.247 63.100 0.123 0.000 0.795 21 P CB 0.576 32.316 31.700 0.066 0.000 0.775 22 I N 0.471 121.118 120.570 0.128 0.000 2.657 22 I HA -0.156 3.991 4.170 -0.038 0.000 0.261 22 I C 2.091 178.278 176.117 0.116 0.000 1.212 22 I CA 0.506 61.868 61.300 0.103 0.000 1.453 22 I CB -0.967 37.086 38.000 0.087 0.000 1.092 22 I HN -0.144 nan 8.210 nan 0.000 0.452 23 A N -0.201 122.718 122.820 0.164 0.000 2.084 23 A HA -0.182 4.115 4.320 -0.038 0.000 0.221 23 A C 1.975 179.632 177.584 0.120 0.000 1.161 23 A CA 1.395 53.537 52.037 0.176 0.000 0.653 23 A CB -0.446 18.719 19.000 0.275 0.000 0.802 23 A HN 0.374 nan 8.150 nan 0.000 0.457 24 K N 0.084 120.543 120.400 0.098 0.000 2.437 24 K HA 0.169 4.467 4.320 -0.038 0.000 0.205 24 K C 0.897 177.525 176.600 0.048 0.000 1.026 24 K CA 0.460 56.778 56.287 0.052 0.000 1.153 24 K CB 0.198 32.719 32.500 0.036 0.000 0.863 24 K HN 0.383 nan 8.250 nan 0.000 0.502 25 G N 0.977 109.813 108.800 0.061 0.000 2.588 25 G HA2 0.022 3.959 3.960 -0.038 0.000 0.278 25 G HA3 0.022 3.959 3.960 -0.038 0.000 0.278 25 G C 0.660 175.592 174.900 0.052 0.000 1.307 25 G CA -0.299 44.834 45.100 0.055 0.000 1.016 25 G HN 0.008 nan 8.290 nan 0.000 0.503 26 E N -0.515 119.717 120.200 0.053 0.000 2.371 26 E HA -0.035 4.293 4.350 -0.038 0.000 0.194 26 E C 1.291 177.936 176.600 0.075 0.000 1.012 26 E CA 0.500 56.932 56.400 0.054 0.000 0.860 26 E CB 0.192 29.921 29.700 0.048 0.000 0.811 26 E HN 0.645 nan 8.360 nan 0.000 0.502 27 R N 0.574 121.131 120.500 0.095 0.000 2.701 27 R HA 0.275 4.592 4.340 -0.038 0.000 0.281 27 R C -0.125 176.275 176.300 0.167 0.000 1.367 27 R CA -0.401 55.783 56.100 0.140 0.000 1.510 27 R CB 0.371 30.760 30.300 0.147 0.000 1.306 27 R HN -0.233 nan 8.270 nan 0.000 0.682 28 Q N 0.943 120.824 119.800 0.136 0.000 2.299 28 Q HA 0.369 4.686 4.340 -0.038 0.000 0.246 28 Q C -0.391 175.701 176.000 0.152 0.000 0.935 28 Q CA -0.009 55.873 55.803 0.133 0.000 0.887 28 Q CB 2.051 30.845 28.738 0.093 0.000 1.223 28 Q HN 0.386 nan 8.270 nan 0.000 0.439 29 S N 2.175 117.960 115.700 0.143 0.000 2.638 29 S HA 0.647 5.094 4.470 -0.038 0.000 0.302 29 S C -2.330 172.242 174.600 -0.046 0.000 1.096 29 S CA -1.152 57.075 58.200 0.044 0.000 0.953 29 S CB 1.966 65.189 63.200 0.039 0.000 1.107 29 S HN 0.463 nan 8.310 nan 0.000 0.503 30 P HA 0.443 nan 4.420 nan 0.000 0.279 30 P C -0.887 176.204 177.300 -0.350 0.000 1.282 30 P CA -0.371 62.366 63.100 -0.605 0.000 0.788 30 P CB 0.580 31.778 31.700 -0.836 0.000 1.139 31 V N -4.142 115.552 119.914 -0.367 0.000 3.160 31 V HA 0.561 4.658 4.120 -0.038 0.000 0.310 31 V C -0.781 175.215 176.094 -0.163 0.000 1.181 31 V CA -1.093 61.062 62.300 -0.243 0.000 1.047 31 V CB 1.419 33.012 31.823 -0.383 0.000 1.068 31 V HN 0.417 nan 8.190 nan 0.000 0.441 32 D N 0.615 120.925 120.400 -0.151 0.000 2.277 32 D HA 0.414 5.031 4.640 -0.038 0.000 0.249 32 D C -0.335 175.853 176.300 -0.187 0.000 1.134 32 D CA -0.118 53.805 54.000 -0.128 0.000 0.863 32 D CB 0.850 41.585 40.800 -0.109 0.000 1.143 32 D HN 0.632 nan 8.370 nan 0.000 0.458 33 I N 3.459 123.894 120.570 -0.223 0.000 2.291 33 I HA 0.097 4.244 4.170 -0.038 0.000 0.292 33 I C 0.022 175.951 176.117 -0.313 0.000 1.064 33 I CA -0.462 60.610 61.300 -0.381 0.000 1.269 33 I CB 0.701 38.293 38.000 -0.679 0.000 1.418 33 I HN 0.375 nan 8.210 nan 0.000 0.485 34 D N 4.814 125.087 120.400 -0.212 0.000 2.339 34 D HA 0.046 4.664 4.640 -0.038 0.000 0.241 34 D C 1.465 177.699 176.300 -0.110 0.000 1.183 34 D CA -0.227 53.704 54.000 -0.115 0.000 0.859 34 D CB 1.159 41.926 40.800 -0.054 0.000 1.067 34 D HN 0.632 nan 8.370 nan 0.000 0.484 35 T N 1.275 115.771 114.554 -0.097 0.000 2.788 35 T HA -0.226 4.102 4.350 -0.038 0.000 0.268 35 T C 1.645 176.300 174.700 -0.074 0.000 1.044 35 T CA 1.039 63.106 62.100 -0.055 0.000 1.139 35 T CB -0.365 68.493 68.868 -0.017 0.000 0.867 35 T HN 0.514 nan 8.240 nan 0.000 0.454 36 H N 1.776 120.860 119.070 0.024 0.000 2.521 36 H HA 0.053 4.586 4.556 -0.038 0.000 0.286 36 H C 1.981 177.316 175.328 0.011 0.000 1.034 36 H CA 1.714 57.775 56.048 0.022 0.000 1.278 36 H CB -0.044 29.724 29.762 0.011 0.000 1.386 36 H HN 0.686 nan 8.280 nan 0.000 0.567 37 T N -2.466 112.140 114.554 0.086 0.000 3.132 37 T HA 0.505 4.833 4.350 -0.038 0.000 0.274 37 T C 0.796 175.514 174.700 0.029 0.000 1.011 37 T CA -0.136 61.995 62.100 0.051 0.000 0.899 37 T CB 0.278 69.165 68.868 0.031 0.000 1.089 37 T HN 0.253 nan 8.240 nan 0.000 0.543 38 A N 1.705 124.541 122.820 0.026 0.000 2.425 38 A HA 0.609 4.907 4.320 -0.038 0.000 0.249 38 A C 0.282 177.896 177.584 0.051 0.000 1.084 38 A CA -0.536 51.528 52.037 0.045 0.000 0.781 38 A CB 0.368 19.427 19.000 0.098 0.000 1.019 38 A HN 0.313 nan 8.150 nan 0.000 0.490 39 K N 1.864 122.294 120.400 0.050 0.000 2.248 39 K HA 0.275 4.572 4.320 -0.038 0.000 0.281 39 K C -0.929 175.685 176.600 0.023 0.000 1.054 39 K CA -0.377 55.931 56.287 0.035 0.000 0.903 39 K CB 0.138 32.650 32.500 0.020 0.000 1.077 39 K HN 0.536 nan 8.250 nan 0.000 0.474 40 Y N 3.677 123.924 120.300 -0.089 0.000 2.605 40 Y HA 0.171 4.698 4.550 -0.038 0.000 0.336 40 Y C -0.666 175.185 175.900 -0.081 0.000 1.111 40 Y CA -0.257 57.761 58.100 -0.137 0.000 1.422 40 Y CB 0.272 38.649 38.460 -0.140 0.000 1.193 40 Y HN 0.669 nan 8.280 nan 0.000 0.526 41 D N 9.254 129.276 120.400 -0.631 0.000 2.392 41 D HA 0.279 4.897 4.640 -0.038 0.000 0.228 41 D C -2.002 173.838 176.300 -0.767 0.000 1.074 41 D CA -2.561 51.110 54.000 -0.548 0.000 0.838 41 D CB 1.674 42.334 40.800 -0.233 0.000 1.067 41 D HN 0.395 nan 8.370 nan 0.000 0.511 42 P HA -0.050 nan 4.420 nan 0.000 0.237 42 P C 0.498 177.680 177.300 -0.197 0.000 1.178 42 P CA 0.367 63.185 63.100 -0.470 0.000 0.766 42 P CB 0.218 31.759 31.700 -0.265 0.000 0.876 43 S N -1.595 114.007 115.700 -0.164 0.000 2.577 43 S HA 0.147 4.595 4.470 -0.038 0.000 0.219 43 S C 0.654 175.228 174.600 -0.043 0.000 0.962 43 S CA -0.440 57.714 58.200 -0.077 0.000 0.921 43 S CB -0.617 62.547 63.200 -0.059 0.000 0.789 43 S HN -0.072 nan 8.310 nan 0.000 0.497 44 L N 2.867 124.058 121.223 -0.054 0.000 2.361 44 L HA 0.441 4.758 4.340 -0.038 0.000 0.278 44 L C 0.195 177.095 176.870 0.050 0.000 1.113 44 L CA 0.187 55.041 54.840 0.022 0.000 0.849 44 L CB 0.333 42.401 42.059 0.015 0.000 1.155 44 L HN 0.037 nan 8.230 nan 0.000 0.452 45 K N 5.142 125.581 120.400 0.066 0.000 2.138 45 K HA 0.352 4.649 4.320 -0.038 0.000 0.251 45 K C -2.199 174.464 176.600 0.105 0.000 1.015 45 K CA -1.181 55.140 56.287 0.056 0.000 0.917 45 K CB -0.044 32.471 32.500 0.026 0.000 1.021 45 K HN 0.329 nan 8.250 nan 0.000 0.485 46 P HA 0.058 nan 4.420 nan 0.000 0.272 46 P C -0.560 176.769 177.300 0.047 0.000 1.230 46 P CA -0.201 62.961 63.100 0.103 0.000 0.788 46 P CB 0.452 32.179 31.700 0.045 0.000 0.949 47 L N 0.826 122.064 121.223 0.024 0.000 2.452 47 L HA 0.273 4.591 4.340 -0.038 0.000 0.267 47 L C 0.846 177.641 176.870 -0.125 0.000 1.188 47 L CA 0.331 55.094 54.840 -0.128 0.000 0.821 47 L CB 0.451 42.379 42.059 -0.218 0.000 1.102 47 L HN 0.353 nan 8.230 nan 0.000 0.470 48 S N 1.728 117.330 115.700 -0.164 0.000 2.733 48 S HA 0.466 4.913 4.470 -0.038 0.000 0.307 48 S C -0.800 173.668 174.600 -0.219 0.000 1.127 48 S CA -0.622 57.486 58.200 -0.153 0.000 1.097 48 S CB 0.896 64.030 63.200 -0.110 0.000 1.003 48 S HN 0.266 nan 8.310 nan 0.000 0.477 49 V N 5.165 124.911 119.914 -0.280 0.000 2.318 49 V HA 0.415 4.512 4.120 -0.038 0.000 0.271 49 V C -0.045 175.808 176.094 -0.403 0.000 1.030 49 V CA -0.494 61.522 62.300 -0.474 0.000 0.844 49 V CB 1.126 32.599 31.823 -0.582 0.000 1.015 49 V HN 0.868 nan 8.190 nan 0.000 0.460 50 S N 5.204 120.744 115.700 -0.267 0.000 2.457 50 S HA 0.400 4.847 4.470 -0.038 0.000 0.216 50 S C -0.109 174.529 174.600 0.064 0.000 1.392 50 S CA -0.390 57.751 58.200 -0.100 0.000 1.102 50 S CB -0.018 63.158 63.200 -0.041 0.000 1.114 50 S HN 0.638 nan 8.310 nan 0.000 0.484 51 Y N 1.861 122.135 120.300 -0.044 0.000 2.571 51 Y HA 0.123 4.652 4.550 -0.035 0.000 0.275 51 Y C 1.717 177.600 175.900 -0.029 0.000 1.179 51 Y CA -1.578 56.493 58.100 -0.048 0.000 1.242 51 Y CB -0.457 37.965 38.460 -0.065 0.000 1.126 51 Y HN 0.602 nan 8.280 nan 0.000 0.524 52 D N -0.728 119.740 120.400 0.115 0.000 2.317 52 D HA -0.136 4.482 4.640 -0.038 0.000 0.211 52 D C 0.302 176.637 176.300 0.060 0.000 0.966 52 D CA 0.703 54.742 54.000 0.065 0.000 0.876 52 D CB 0.128 40.945 40.800 0.029 0.000 0.927 52 D HN 0.313 nan 8.370 nan 0.000 0.519 53 Q N 0.722 120.564 119.800 0.070 0.000 2.188 53 Q HA 0.408 4.725 4.340 -0.038 0.000 0.212 53 Q C 0.273 176.322 176.000 0.082 0.000 0.846 53 Q CA -0.234 55.606 55.803 0.061 0.000 0.989 53 Q CB 0.880 29.647 28.738 0.049 0.000 1.114 53 Q HN 0.284 nan 8.270 nan 0.000 0.488 54 A N 0.840 123.719 122.820 0.099 0.000 2.511 54 A HA 0.342 4.640 4.320 -0.038 0.000 0.242 54 A C -0.017 177.706 177.584 0.231 0.000 1.069 54 A CA 0.203 52.328 52.037 0.147 0.000 0.763 54 A CB 0.229 19.291 19.000 0.104 0.000 1.001 54 A HN 0.173 nan 8.150 nan 0.000 0.498 55 T N 2.863 117.600 114.554 0.304 0.000 2.893 55 T HA 0.436 4.763 4.350 -0.038 0.000 0.324 55 T C 0.259 175.077 174.700 0.196 0.000 1.082 55 T CA -0.162 62.066 62.100 0.212 0.000 0.983 55 T CB 0.361 69.309 68.868 0.132 0.000 1.005 55 T HN 0.853 nan 8.240 nan 0.000 0.475 56 S N 3.128 118.837 115.700 0.015 0.000 2.584 56 S HA 0.527 4.975 4.470 -0.038 0.000 0.273 56 S C 0.895 175.394 174.600 -0.167 0.000 1.311 56 S CA -0.883 57.078 58.200 -0.399 0.000 1.034 56 S CB 1.094 64.062 63.200 -0.387 0.000 0.939 56 S HN 0.569 nan 8.310 nan 0.000 0.513 57 L N 0.192 121.305 121.223 -0.183 0.000 2.586 57 L HA 0.484 4.801 4.340 -0.038 0.000 0.204 57 L C 1.191 178.041 176.870 -0.034 0.000 1.053 57 L CA 0.009 54.804 54.840 -0.075 0.000 0.856 57 L CB 0.132 42.156 42.059 -0.059 0.000 1.192 57 L HN 0.694 nan 8.230 nan 0.000 0.484 58 R N 0.215 120.680 120.500 -0.058 0.000 2.664 58 R HA 0.472 4.790 4.340 -0.038 0.000 0.266 58 R C -2.212 174.004 176.300 -0.141 0.000 1.046 58 R CA -0.516 55.560 56.100 -0.041 0.000 0.885 58 R CB 2.781 33.045 30.300 -0.059 0.000 1.254 58 R HN 0.018 nan 8.270 nan 0.000 0.465 59 I N 3.394 123.844 120.570 -0.200 0.000 2.569 59 I HA 0.553 4.700 4.170 -0.038 0.000 0.296 59 I C -1.685 174.318 176.117 -0.190 0.000 1.028 59 I CA -1.073 60.025 61.300 -0.337 0.000 1.082 59 I CB 1.915 39.495 38.000 -0.699 0.000 1.264 59 I HN 0.629 nan 8.210 nan 0.000 0.429 60 L N 7.466 128.615 121.223 -0.123 0.000 2.482 60 L HA 0.516 4.833 4.340 -0.038 0.000 0.263 60 L C -1.494 175.378 176.870 0.005 0.000 0.957 60 L CA -0.372 54.431 54.840 -0.062 0.000 0.836 60 L CB 1.813 43.840 42.059 -0.053 0.000 1.324 60 L HN 0.617 nan 8.230 nan 0.000 0.406 61 N N 2.665 121.368 118.700 0.006 0.000 2.419 61 N HA 0.214 4.932 4.740 -0.038 0.000 0.264 61 N C -0.368 175.156 175.510 0.022 0.000 1.031 61 N CA -0.157 52.925 53.050 0.053 0.000 0.951 61 N CB 0.952 39.456 38.487 0.029 0.000 1.101 61 N HN 0.793 nan 8.380 nan 0.000 0.488 62 N N 2.802 121.522 118.700 0.033 0.000 2.234 62 N HA 0.183 4.900 4.740 -0.038 0.000 0.227 62 N C 0.929 176.376 175.510 -0.105 0.000 1.151 62 N CA 0.155 53.204 53.050 -0.002 0.000 0.865 62 N CB 0.073 38.587 38.487 0.045 0.000 1.066 62 N HN 0.678 nan 8.380 nan 0.000 0.515 63 G N -0.121 108.610 108.800 -0.115 0.000 2.199 63 G HA2 -0.314 3.623 3.960 -0.038 0.000 0.254 63 G HA3 -0.314 3.623 3.960 -0.038 0.000 0.254 63 G C 0.593 175.281 174.900 -0.354 0.000 0.982 63 G CA 0.663 45.607 45.100 -0.260 0.000 0.632 63 G HN 0.550 nan 8.290 nan 0.000 0.529 64 H N -0.746 118.416 119.070 0.153 0.000 3.067 64 H HA 0.637 5.203 4.556 0.017 0.000 0.241 64 H C 1.199 176.639 175.328 0.188 0.000 0.961 64 H CA 1.297 57.492 56.048 0.244 0.000 1.123 64 H CB 0.976 30.823 29.762 0.141 0.000 1.448 64 H HN 1.148 nan 8.280 nan 0.000 0.457 65 A N 0.782 123.710 122.820 0.181 0.000 2.467 65 A HA 0.485 4.782 4.320 -0.038 0.000 0.301 65 A C -1.799 175.868 177.584 0.138 0.000 1.126 65 A CA -0.751 51.336 52.037 0.084 0.000 0.632 65 A CB 0.408 19.366 19.000 -0.070 0.000 1.331 65 A HN 0.088 nan 8.150 nan 0.000 0.482 66 F N 0.061 120.099 119.950 0.146 0.000 2.480 66 F HA 0.774 5.265 4.527 -0.060 0.000 0.329 66 F C -0.356 175.439 175.800 -0.008 0.000 1.091 66 F CA -0.925 57.076 58.000 0.001 0.000 0.972 66 F CB 1.115 40.052 39.000 -0.105 0.000 1.150 66 F HN 0.515 nan 8.300 nan 0.000 0.467 67 N N 1.454 120.180 118.700 0.043 0.000 2.314 67 N HA 0.622 5.339 4.740 -0.038 0.000 0.304 67 N C -1.740 173.651 175.510 -0.198 0.000 1.073 67 N CA -1.083 51.926 53.050 -0.068 0.000 0.822 67 N CB 2.745 41.206 38.487 -0.044 0.000 1.280 67 N HN 0.428 nan 8.380 nan 0.000 0.489 68 V N 1.943 121.591 119.914 -0.444 0.000 2.370 68 V HA 0.221 4.318 4.120 -0.038 0.000 0.283 68 V C -0.204 175.637 176.094 -0.422 0.000 1.023 68 V CA -0.461 61.474 62.300 -0.608 0.000 0.857 68 V CB 1.032 32.165 31.823 -1.151 0.000 0.985 68 V HN 0.664 nan 8.190 nan 0.000 0.443 69 E N 4.013 124.014 120.200 -0.332 0.000 2.214 69 E HA 0.622 4.949 4.350 -0.038 0.000 0.274 69 E C -1.390 175.015 176.600 -0.325 0.000 0.977 69 E CA -0.380 55.916 56.400 -0.173 0.000 0.827 69 E CB 1.841 31.475 29.700 -0.110 0.000 1.130 69 E HN 0.493 nan 8.360 nan 0.000 0.394 70 F N 0.586 120.527 119.950 -0.016 0.000 2.538 70 F HA 0.181 4.686 4.527 -0.036 0.000 0.325 70 F C 0.180 175.996 175.800 0.027 0.000 1.066 70 F CA -1.116 56.895 58.000 0.018 0.000 0.946 70 F CB 1.378 40.382 39.000 0.007 0.000 1.199 70 F HN 0.329 nan 8.300 nan 0.000 0.473 71 D N 1.520 122.052 120.400 0.219 0.000 2.339 71 D HA 0.082 4.699 4.640 -0.038 0.000 0.256 71 D C -0.116 176.291 176.300 0.179 0.000 1.214 71 D CA -0.085 54.008 54.000 0.155 0.000 0.877 71 D CB 0.480 41.348 40.800 0.113 0.000 1.111 71 D HN 0.529 nan 8.370 nan 0.000 0.478 72 D N 1.464 121.979 120.400 0.191 0.000 2.670 72 D HA -0.028 4.589 4.640 -0.038 0.000 0.255 72 D C 0.586 177.028 176.300 0.237 0.000 1.286 72 D CA -0.210 53.923 54.000 0.221 0.000 0.830 72 D CB -0.279 40.747 40.800 0.376 0.000 1.065 72 D HN 0.252 nan 8.370 nan 0.000 0.486 73 S N -0.947 114.853 115.700 0.166 0.000 2.489 73 S HA 0.015 4.463 4.470 -0.038 0.000 0.228 73 S C 0.837 175.508 174.600 0.117 0.000 0.995 73 S CA 0.215 58.505 58.200 0.149 0.000 0.934 73 S CB 0.098 63.361 63.200 0.104 0.000 0.771 73 S HN 0.287 nan 8.310 nan 0.000 0.522 74 Q N 0.022 119.875 119.800 0.087 0.000 2.553 74 Q HA 0.347 4.664 4.340 -0.038 0.000 0.293 74 Q C -1.800 174.214 176.000 0.023 0.000 1.038 74 Q CA -0.936 54.898 55.803 0.051 0.000 0.777 74 Q CB 1.206 29.971 28.738 0.044 0.000 1.487 74 Q HN 0.050 nan 8.270 nan 0.000 0.426 75 D N 1.778 122.177 120.400 -0.002 0.000 2.545 75 D HA 0.056 4.673 4.640 -0.038 0.000 0.227 75 D C 0.218 176.521 176.300 0.005 0.000 1.150 75 D CA 0.480 54.466 54.000 -0.023 0.000 1.046 75 D CB 0.424 41.203 40.800 -0.035 0.000 1.098 75 D HN 0.292 nan 8.370 nan 0.000 0.502 76 K N 0.298 120.710 120.400 0.020 0.000 2.168 76 K HA 0.185 4.482 4.320 -0.038 0.000 0.201 76 K C 0.678 177.308 176.600 0.051 0.000 1.049 76 K CA 0.396 56.708 56.287 0.041 0.000 0.974 76 K CB 0.638 33.176 32.500 0.063 0.000 0.792 76 K HN 0.153 nan 8.250 nan 0.000 0.463 77 A N 1.773 124.616 122.820 0.039 0.000 2.375 77 A HA 0.497 4.794 4.320 -0.038 0.000 0.291 77 A C -0.538 177.140 177.584 0.156 0.000 1.160 77 A CA -0.710 51.394 52.037 0.112 0.000 0.747 77 A CB 0.868 19.798 19.000 -0.116 0.000 1.170 77 A HN 0.015 nan 8.150 nan 0.000 0.458 78 V N 0.494 120.525 119.914 0.194 0.000 3.126 78 V HA 0.840 4.937 4.120 -0.038 0.000 0.314 78 V C -0.724 175.425 176.094 0.091 0.000 1.138 78 V CA -1.026 61.360 62.300 0.143 0.000 1.034 78 V CB 1.979 33.817 31.823 0.024 0.000 1.075 78 V HN 0.855 nan 8.190 nan 0.000 0.442 79 L N 1.514 122.745 121.223 0.012 0.000 2.385 79 L HA 0.757 5.075 4.340 -0.038 0.000 0.273 79 L C -0.707 176.079 176.870 -0.140 0.000 0.990 79 L CA -0.421 54.304 54.840 -0.193 0.000 0.821 79 L CB 2.049 43.802 42.059 -0.510 0.000 1.279 79 L HN 0.957 nan 8.230 nan 0.000 0.412 80 K N 1.976 122.285 120.400 -0.153 0.000 2.430 80 K HA 0.889 5.186 4.320 -0.038 0.000 0.268 80 K C -0.202 176.311 176.600 -0.145 0.000 1.043 80 K CA -0.051 56.175 56.287 -0.102 0.000 0.899 80 K CB 1.726 34.192 32.500 -0.057 0.000 1.472 80 K HN 0.788 nan 8.250 nan 0.000 0.451 81 G N -0.261 108.476 108.800 -0.105 0.000 2.632 81 G HA2 0.176 4.114 3.960 -0.038 0.000 0.224 81 G HA3 0.176 4.114 3.960 -0.038 0.000 0.224 81 G C 0.513 175.334 174.900 -0.131 0.000 1.341 81 G CA -0.099 44.946 45.100 -0.092 0.000 0.880 81 G HN 1.385 nan 8.290 nan 0.000 0.566 82 G N -0.660 108.092 108.800 -0.080 0.000 2.583 82 G HA2 -0.069 3.869 3.960 -0.038 0.000 0.292 82 G HA3 -0.069 3.869 3.960 -0.038 0.000 0.292 82 G C -0.269 174.633 174.900 0.004 0.000 1.203 82 G CA 1.735 46.797 45.100 -0.062 0.000 0.987 82 G HN 1.609 nan 8.290 nan 0.000 0.554 83 P HA 0.216 nan 4.420 nan 0.000 0.249 83 P C 0.790 178.055 177.300 -0.058 0.000 1.229 83 P CA 0.343 63.436 63.100 -0.010 0.000 0.788 83 P CB 0.006 31.718 31.700 0.020 0.000 1.072 84 L N 0.747 121.896 121.223 -0.124 0.000 2.395 84 L HA 0.310 4.628 4.340 -0.038 0.000 0.269 84 L C 0.240 177.115 176.870 0.007 0.000 1.133 84 L CA -0.258 54.520 54.840 -0.104 0.000 0.812 84 L CB 0.292 42.185 42.059 -0.278 0.000 1.125 84 L HN -0.212 nan 8.230 nan 0.000 0.452 85 D N 2.311 122.764 120.400 0.088 0.000 2.344 85 D HA 0.600 5.217 4.640 -0.038 0.000 0.239 85 D C 0.303 176.676 176.300 0.123 0.000 1.064 85 D CA 0.176 54.218 54.000 0.071 0.000 0.829 85 D CB 1.912 42.742 40.800 0.051 0.000 1.129 85 D HN 0.784 nan 8.370 nan 0.000 0.506 86 G N 1.466 110.309 108.800 0.072 0.000 2.541 86 G HA2 -0.072 3.865 3.960 -0.038 0.000 0.686 86 G HA3 -0.072 3.865 3.960 -0.038 0.000 0.686 86 G C -0.688 174.263 174.900 0.085 0.000 1.286 86 G CA -1.015 44.097 45.100 0.019 0.000 0.894 86 G HN 0.392 nan 8.290 nan 0.000 0.575 87 T N 0.845 115.379 114.554 -0.033 0.000 2.795 87 T HA 0.619 4.947 4.350 -0.038 0.000 0.282 87 T C -1.045 173.617 174.700 -0.063 0.000 0.980 87 T CA 0.107 62.205 62.100 -0.004 0.000 1.012 87 T CB 0.989 69.810 68.868 -0.079 0.000 0.936 87 T HN 0.462 nan 8.240 nan 0.000 0.457 88 Y N 1.991 122.197 120.300 -0.157 0.000 2.328 88 Y HA 0.438 4.964 4.550 -0.039 0.000 0.336 88 Y C 0.843 176.659 175.900 -0.139 0.000 0.960 88 Y CA -1.078 56.926 58.100 -0.160 0.000 1.134 88 Y CB 1.078 39.477 38.460 -0.102 0.000 1.166 88 Y HN 0.381 nan 8.280 nan 0.000 0.464 89 R N 2.273 122.587 120.500 -0.309 0.000 2.490 89 R HA 0.350 4.667 4.340 -0.038 0.000 0.278 89 R C -0.864 175.326 176.300 -0.184 0.000 1.069 89 R CA -1.013 54.899 56.100 -0.313 0.000 1.080 89 R CB 0.902 30.812 30.300 -0.649 0.000 1.030 89 R HN 0.524 nan 8.270 nan 0.000 0.491 90 L N 3.890 125.010 121.223 -0.172 0.000 2.319 90 L HA 0.151 4.469 4.340 -0.038 0.000 0.280 90 L C 0.465 177.245 176.870 -0.150 0.000 1.099 90 L CA 0.731 55.319 54.840 -0.419 0.000 0.828 90 L CB 0.766 42.428 42.059 -0.661 0.000 1.150 90 L HN 0.771 nan 8.230 nan 0.000 0.442 91 I N 2.425 122.980 120.570 -0.026 0.000 3.718 91 I HA 0.193 4.340 4.170 -0.038 0.000 0.297 91 I C -0.407 175.810 176.117 0.168 0.000 1.220 91 I CA 0.022 61.406 61.300 0.139 0.000 1.381 91 I CB 0.305 38.413 38.000 0.180 0.000 1.238 91 I HN 0.879 nan 8.210 nan 0.000 0.448 92 Q N 0.383 120.264 119.800 0.135 0.000 2.633 92 Q HA 0.399 4.716 4.340 -0.038 0.000 0.289 92 Q C -1.216 174.918 176.000 0.224 0.000 0.940 92 Q CA -0.792 55.142 55.803 0.219 0.000 0.785 92 Q CB 1.316 30.102 28.738 0.079 0.000 1.467 92 Q HN 0.155 nan 8.270 nan 0.000 0.401 93 F N -1.330 118.724 119.950 0.174 0.000 2.603 93 F HA 0.935 5.444 4.527 -0.030 0.000 0.317 93 F C -0.695 175.094 175.800 -0.019 0.000 1.066 93 F CA -0.625 57.369 58.000 -0.010 0.000 0.941 93 F CB 1.856 40.819 39.000 -0.060 0.000 1.291 93 F HN 0.879 nan 8.300 nan 0.000 0.472 94 H N -0.839 118.276 119.070 0.075 0.000 2.928 94 H HA 0.666 5.203 4.556 -0.032 0.000 0.285 94 H C -2.241 172.908 175.328 -0.298 0.000 1.438 94 H CA -1.209 54.757 56.048 -0.137 0.000 1.176 94 H CB 1.833 31.537 29.762 -0.098 0.000 1.864 94 H HN 0.674 nan 8.280 nan 0.000 0.567 95 F N -0.387 119.538 119.950 -0.042 0.000 2.613 95 F HA 0.446 4.946 4.527 -0.045 0.000 0.314 95 F C -0.140 175.674 175.800 0.023 0.000 1.075 95 F CA -0.693 57.355 58.000 0.081 0.000 0.945 95 F CB 2.117 41.232 39.000 0.192 0.000 1.310 95 F HN 0.412 nan 8.300 nan 0.000 0.467 96 H N 0.496 119.883 119.070 0.528 0.000 2.529 96 H HA 0.390 4.926 4.556 -0.033 0.000 0.348 96 H C -1.435 174.195 175.328 0.505 0.000 1.079 96 H CA -0.844 55.388 56.048 0.306 0.000 1.198 96 H CB 1.999 31.928 29.762 0.278 0.000 1.521 96 H HN 0.814 nan 8.280 nan 0.000 0.514 97 W N 1.547 123.086 121.300 0.397 0.000 3.047 97 W HA 0.684 5.310 4.660 -0.056 0.000 0.341 97 W C -0.583 176.144 176.519 0.346 0.000 1.225 97 W CA -1.393 56.157 57.345 0.342 0.000 1.150 97 W CB 0.455 30.149 29.460 0.390 0.000 1.470 97 W HN 0.662 nan 8.180 nan 0.000 0.578 98 G N -0.185 108.889 108.800 0.456 0.000 2.552 98 G HA2 0.419 4.356 3.960 -0.038 0.000 0.318 98 G HA3 0.419 4.356 3.960 -0.038 0.000 0.318 98 G C 0.282 175.408 174.900 0.377 0.000 1.240 98 G CA -0.407 44.923 45.100 0.383 0.000 1.002 98 G HN 0.839 nan 8.290 nan 0.000 0.493 99 S N -1.399 114.479 115.700 0.296 0.000 2.501 99 S HA 0.235 4.682 4.470 -0.038 0.000 0.220 99 S C 0.537 175.244 174.600 0.179 0.000 0.997 99 S CA 0.234 58.573 58.200 0.231 0.000 0.919 99 S CB -0.062 63.250 63.200 0.187 0.000 0.778 99 S HN 0.173 nan 8.310 nan 0.000 0.523 100 L N 1.622 122.944 121.223 0.166 0.000 2.309 100 L HA 0.527 4.844 4.340 -0.038 0.000 0.261 100 L C 0.213 177.141 176.870 0.096 0.000 1.021 100 L CA -0.518 54.389 54.840 0.111 0.000 0.823 100 L CB 1.371 43.484 42.059 0.091 0.000 1.366 100 L HN -0.071 nan 8.230 nan 0.000 0.423 101 D N 0.883 121.319 120.400 0.060 0.000 2.348 101 D HA -0.015 4.602 4.640 -0.038 0.000 0.216 101 D C 1.505 177.817 176.300 0.020 0.000 0.970 101 D CA 0.905 54.932 54.000 0.045 0.000 0.889 101 D CB 0.370 41.185 40.800 0.025 0.000 0.912 101 D HN 0.798 nan 8.370 nan 0.000 0.524 102 G N 0.185 108.986 108.800 0.003 0.000 3.141 102 G HA2 0.042 3.979 3.960 -0.038 0.000 0.218 102 G HA3 0.042 3.979 3.960 -0.038 0.000 0.218 102 G C 0.402 175.250 174.900 -0.086 0.000 1.170 102 G CA -0.135 44.938 45.100 -0.045 0.000 0.769 102 G HN 0.314 nan 8.290 nan 0.000 0.546 103 Q N -3.144 116.611 119.800 -0.075 0.000 2.482 103 Q HA 0.614 4.931 4.340 -0.038 0.000 0.286 103 Q C 0.081 175.953 176.000 -0.212 0.000 1.007 103 Q CA -0.575 55.093 55.803 -0.225 0.000 0.801 103 Q CB 1.610 30.271 28.738 -0.129 0.000 1.455 103 Q HN 0.356 nan 8.270 nan 0.000 0.398 104 G N 0.605 109.061 108.800 -0.572 0.000 3.211 104 G HA2 -0.169 3.768 3.960 -0.038 0.000 0.202 104 G HA3 -0.169 3.768 3.960 -0.038 0.000 0.202 104 G C 0.099 174.880 174.900 -0.199 0.000 1.035 104 G CA 0.061 44.985 45.100 -0.293 0.000 0.846 104 G HN 1.116 nan 8.290 nan 0.000 0.464 105 S N 0.490 116.123 115.700 -0.112 0.000 2.600 105 S HA 0.580 5.027 4.470 -0.038 0.000 0.265 105 S C 0.835 175.428 174.600 -0.011 0.000 1.325 105 S CA 0.606 58.883 58.200 0.129 0.000 1.002 105 S CB 1.960 65.382 63.200 0.370 0.000 0.921 105 S HN 0.359 nan 8.310 nan 0.000 0.554 106 E N 0.383 120.686 120.200 0.171 0.000 2.132 106 E HA 0.045 4.372 4.350 -0.038 0.000 0.193 106 E C -0.140 176.466 176.600 0.011 0.000 0.951 106 E CA 0.508 56.967 56.400 0.099 0.000 0.843 106 E CB -0.080 29.653 29.700 0.056 0.000 0.807 106 E HN 0.754 nan 8.360 nan 0.000 0.467 107 H N 0.553 119.747 119.070 0.206 0.000 2.505 107 H HA 0.200 4.733 4.556 -0.038 0.000 0.351 107 H C 0.009 175.466 175.328 0.216 0.000 1.151 107 H CA 0.170 56.337 56.048 0.198 0.000 1.339 107 H CB 1.222 31.167 29.762 0.305 0.000 1.483 107 H HN -0.026 nan 8.280 nan 0.000 0.558 108 T N -0.864 113.774 114.554 0.140 0.000 2.916 108 T HA 0.614 4.941 4.350 -0.038 0.000 0.292 108 T C -0.784 173.859 174.700 -0.094 0.000 1.055 108 T CA -0.985 61.093 62.100 -0.037 0.000 1.009 108 T CB 1.274 70.088 68.868 -0.090 0.000 1.118 108 T HN 0.267 nan 8.240 nan 0.000 0.497 109 V N 2.447 122.252 119.914 -0.182 0.000 2.378 109 V HA 0.341 4.439 4.120 -0.038 0.000 0.288 109 V C -0.409 175.600 176.094 -0.142 0.000 1.016 109 V CA -0.551 61.636 62.300 -0.189 0.000 0.840 109 V CB 0.864 32.614 31.823 -0.122 0.000 0.994 109 V HN 1.124 nan 8.190 nan 0.000 0.431 110 D N 5.046 125.371 120.400 -0.126 0.000 2.708 110 D HA -0.181 4.436 4.640 -0.038 0.000 0.236 110 D C 1.061 177.313 176.300 -0.081 0.000 1.146 110 D CA 0.905 54.861 54.000 -0.073 0.000 0.662 110 D CB -0.409 40.376 40.800 -0.025 0.000 1.059 110 D HN 0.818 nan 8.370 nan 0.000 0.428 111 K N -2.613 117.727 120.400 -0.099 0.000 3.584 111 K HA -0.263 4.035 4.320 -0.038 0.000 0.300 111 K C 0.610 177.129 176.600 -0.136 0.000 1.285 111 K CA 1.481 57.709 56.287 -0.099 0.000 1.008 111 K CB -1.404 31.053 32.500 -0.072 0.000 1.271 111 K HN 0.617 nan 8.250 nan 0.000 0.447 112 K N 2.484 122.776 120.400 -0.179 0.000 2.368 112 K HA 0.113 4.411 4.320 -0.038 0.000 0.282 112 K C -0.418 175.971 176.600 -0.351 0.000 1.035 112 K CA 0.243 56.365 56.287 -0.274 0.000 0.973 112 K CB 0.498 32.799 32.500 -0.331 0.000 0.957 112 K HN 0.004 nan 8.250 nan 0.000 0.474 113 K N 3.235 123.422 120.400 -0.355 0.000 2.164 113 K HA 0.234 4.531 4.320 -0.038 0.000 0.258 113 K C -0.983 175.374 176.600 -0.405 0.000 0.951 113 K CA -0.704 55.391 56.287 -0.320 0.000 0.844 113 K CB 1.051 33.374 32.500 -0.295 0.000 1.099 113 K HN 0.389 nan 8.250 nan 0.000 0.435 114 Y N -0.320 119.887 120.300 -0.155 0.000 2.545 114 Y HA 0.250 4.777 4.550 -0.039 0.000 0.324 114 Y C 1.280 177.175 175.900 -0.009 0.000 1.220 114 Y CA -0.337 57.728 58.100 -0.057 0.000 1.290 114 Y CB 1.282 39.760 38.460 0.029 0.000 1.355 114 Y HN 0.744 nan 8.280 nan 0.000 0.516 115 A N 0.665 123.625 122.820 0.233 0.000 2.066 115 A HA 0.412 4.709 4.320 -0.038 0.000 0.218 115 A C 0.708 178.440 177.584 0.248 0.000 1.157 115 A CA 1.503 53.641 52.037 0.168 0.000 0.670 115 A CB -0.523 18.552 19.000 0.126 0.000 0.804 115 A HN 0.736 nan 8.150 nan 0.000 0.453 116 A N -1.597 121.418 122.820 0.325 0.000 2.564 116 A HA 0.665 4.962 4.320 -0.038 0.000 0.291 116 A C -1.051 176.798 177.584 0.442 0.000 1.102 116 A CA -0.210 52.089 52.037 0.437 0.000 0.660 116 A CB 0.709 20.007 19.000 0.497 0.000 1.283 116 A HN 0.229 nan 8.150 nan 0.000 0.430 117 E N -0.073 120.399 120.200 0.453 0.000 2.304 117 E HA 0.517 4.844 4.350 -0.038 0.000 0.277 117 E C -2.079 174.603 176.600 0.136 0.000 0.898 117 E CA -0.647 55.918 56.400 0.275 0.000 0.764 117 E CB 1.804 31.640 29.700 0.227 0.000 1.216 117 E HN 0.772 nan 8.360 nan 0.000 0.419 118 L N 4.535 125.762 121.223 0.006 0.000 2.289 118 L HA 0.445 4.762 4.340 -0.038 0.000 0.285 118 L C -1.501 175.259 176.870 -0.182 0.000 1.049 118 L CA -0.109 54.559 54.840 -0.287 0.000 0.804 118 L CB 0.961 42.847 42.059 -0.289 0.000 1.195 118 L HN 0.644 nan 8.230 nan 0.000 0.428 119 H N 5.433 124.354 119.070 -0.248 0.000 2.539 119 H HA 0.496 5.028 4.556 -0.040 0.000 0.332 119 H C -1.039 174.155 175.328 -0.224 0.000 1.031 119 H CA -0.823 55.117 56.048 -0.179 0.000 1.206 119 H CB 1.484 31.125 29.762 -0.202 0.000 1.446 119 H HN 0.496 nan 8.280 nan 0.000 0.496 120 L N 4.592 125.847 121.223 0.053 0.000 2.264 120 L HA 0.276 4.593 4.340 -0.038 0.000 0.287 120 L C -0.495 176.406 176.870 0.051 0.000 1.039 120 L CA -0.713 54.156 54.840 0.048 0.000 0.829 120 L CB 1.148 43.282 42.059 0.124 0.000 1.211 120 L HN 0.371 nan 8.230 nan 0.000 0.427 121 V N 2.767 122.670 119.914 -0.018 0.000 2.432 121 V HA 0.329 4.426 4.120 -0.038 0.000 0.275 121 V C -0.434 175.634 176.094 -0.042 0.000 1.043 121 V CA -0.564 61.778 62.300 0.070 0.000 0.925 121 V CB 0.788 32.720 31.823 0.182 0.000 0.985 121 V HN 0.608 nan 8.190 nan 0.000 0.466 122 H N 3.432 122.600 119.070 0.163 0.000 2.690 122 H HA 0.631 5.165 4.556 -0.036 0.000 0.368 122 H C -0.697 174.871 175.328 0.400 0.000 1.150 122 H CA -0.728 55.446 56.048 0.210 0.000 1.174 122 H CB 1.545 31.387 29.762 0.135 0.000 1.684 122 H HN 0.794 nan 8.280 nan 0.000 0.538 123 W N 1.375 122.900 121.300 0.375 0.000 2.736 123 W HA 0.436 5.072 4.660 -0.039 0.000 0.335 123 W C -0.777 175.734 176.519 -0.012 0.000 1.059 123 W CA -0.897 56.591 57.345 0.238 0.000 1.226 123 W CB 1.064 30.698 29.460 0.291 0.000 1.416 123 W HN 0.451 nan 8.180 nan 0.000 0.505 124 N N 3.172 121.828 118.700 -0.074 0.000 2.416 124 N HA 0.020 4.738 4.740 -0.038 0.000 0.265 124 N C 0.565 175.955 175.510 -0.201 0.000 1.195 124 N CA 0.497 53.150 53.050 -0.662 0.000 0.943 124 N CB 0.873 38.990 38.487 -0.616 0.000 1.115 124 N HN 0.526 nan 8.380 nan 0.000 0.481 128 Y N 2.085 122.433 120.300 0.080 0.000 2.493 128 Y HA 0.344 4.871 4.550 -0.038 0.000 0.275 128 Y C 1.785 177.738 175.900 0.088 0.000 1.183 128 Y CA 0.438 58.576 58.100 0.064 0.000 1.258 128 Y CB 0.725 39.201 38.460 0.027 0.000 1.108 128 Y HN 0.471 nan 8.280 nan 0.000 0.521 129 G N 0.707 109.666 108.800 0.264 0.000 2.674 129 G HA2 -0.380 3.557 3.960 -0.038 0.000 0.236 129 G HA3 -0.380 3.557 3.960 -0.038 0.000 0.236 129 G C 0.007 174.991 174.900 0.139 0.000 1.178 129 G CA 1.009 46.232 45.100 0.205 0.000 0.721 129 G HN 0.526 nan 8.290 nan 0.000 0.515 130 D N -2.385 117.936 120.400 -0.131 0.000 2.639 130 D HA 0.541 5.159 4.640 -0.038 0.000 0.271 130 D C 0.520 176.278 176.300 -0.903 0.000 1.254 130 D CA -0.331 53.301 54.000 -0.614 0.000 0.810 130 D CB -0.163 40.476 40.800 -0.268 0.000 1.351 130 D HN 0.185 nan 8.370 nan 0.000 0.427 131 F N 0.934 120.078 119.950 -1.343 0.000 2.095 131 F HA 0.038 4.544 4.527 -0.035 0.000 0.298 131 F C 2.233 177.779 175.800 -0.424 0.000 1.104 131 F CA 2.619 60.026 58.000 -0.988 0.000 1.232 131 F CB -0.531 37.988 39.000 -0.802 0.000 0.987 131 F HN 0.543 nan 8.300 nan 0.000 0.475 132 G N 0.314 108.942 108.800 -0.285 0.000 2.440 132 G HA2 -0.265 3.672 3.960 -0.038 0.000 0.218 132 G HA3 -0.265 3.672 3.960 -0.038 0.000 0.218 132 G C 1.742 176.486 174.900 -0.260 0.000 1.154 132 G CA 0.918 45.888 45.100 -0.217 0.000 0.767 132 G HN 0.220 nan 8.290 nan 0.000 0.552 133 K N 0.904 121.166 120.400 -0.231 0.000 2.167 133 K HA 0.191 4.488 4.320 -0.038 0.000 0.203 133 K C 2.802 179.227 176.600 -0.292 0.000 1.052 133 K CA 0.970 57.142 56.287 -0.191 0.000 0.956 133 K CB -0.749 31.707 32.500 -0.074 0.000 0.735 133 K HN 0.267 nan 8.250 nan 0.000 0.451 134 A N 1.691 124.341 122.820 -0.284 0.000 1.972 134 A HA -0.122 4.176 4.320 -0.038 0.000 0.219 134 A C 2.166 179.522 177.584 -0.379 0.000 1.169 134 A CA 1.804 53.684 52.037 -0.261 0.000 0.635 134 A CB -0.746 18.227 19.000 -0.045 0.000 0.810 134 A HN 0.163 nan 8.150 nan 0.000 0.446 135 V N -2.835 116.800 119.914 -0.464 0.000 3.510 135 V HA -0.019 4.079 4.120 -0.038 0.000 0.270 135 V C 1.224 177.158 176.094 -0.265 0.000 1.201 135 V CA 1.384 63.462 62.300 -0.371 0.000 1.166 135 V CB -0.923 30.650 31.823 -0.417 0.000 0.825 135 V HN 0.605 nan 8.190 nan 0.000 0.484 136 Q N 0.076 119.702 119.800 -0.289 0.000 2.280 136 Q HA 0.282 4.599 4.340 -0.038 0.000 0.201 136 Q C -0.090 175.752 176.000 -0.263 0.000 0.890 136 Q CA 0.026 55.690 55.803 -0.232 0.000 0.947 136 Q CB 0.472 29.084 28.738 -0.210 0.000 1.081 136 Q HN 0.644 nan 8.270 nan 0.000 0.502 137 Q N 0.260 119.862 119.800 -0.331 0.000 2.365 137 Q HA 0.219 4.536 4.340 -0.038 0.000 0.269 137 Q C -1.963 173.947 176.000 -0.151 0.000 1.061 137 Q CA -2.040 53.568 55.803 -0.325 0.000 0.816 137 Q CB 1.749 30.044 28.738 -0.739 0.000 1.325 137 Q HN -0.084 nan 8.270 nan 0.000 0.446 138 P HA -0.159 nan 4.420 nan 0.000 0.219 138 P C 0.138 177.460 177.300 0.037 0.000 1.146 138 P CA 1.460 64.558 63.100 -0.003 0.000 0.808 138 P CB 0.369 32.078 31.700 0.016 0.000 0.779 139 D N -1.398 119.049 120.400 0.079 0.000 2.891 139 D HA 0.171 4.788 4.640 -0.038 0.000 0.312 139 D C 1.404 177.857 176.300 0.254 0.000 1.354 139 D CA -0.595 53.509 54.000 0.174 0.000 0.838 139 D CB -0.754 40.170 40.800 0.206 0.000 1.117 139 D HN 0.021 nan 8.370 nan 0.000 0.473 140 G N 0.075 108.947 108.800 0.119 0.000 2.494 140 G HA2 0.201 4.138 3.960 -0.038 0.000 0.216 140 G HA3 0.201 4.138 3.960 -0.038 0.000 0.216 140 G C 0.590 175.613 174.900 0.204 0.000 1.140 140 G CA 0.227 45.386 45.100 0.098 0.000 0.801 140 G HN 0.301 nan 8.290 nan 0.000 0.536 141 L N -0.348 121.005 121.223 0.216 0.000 2.371 141 L HA 0.765 5.083 4.340 -0.038 0.000 0.262 141 L C -0.706 176.269 176.870 0.176 0.000 1.006 141 L CA -1.190 53.807 54.840 0.261 0.000 0.818 141 L CB 2.516 44.633 42.059 0.097 0.000 1.354 141 L HN 0.012 nan 8.230 nan 0.000 0.415 142 A N 1.723 124.595 122.820 0.088 0.000 2.374 142 A HA 0.825 5.122 4.320 -0.038 0.000 0.305 142 A C -1.181 176.243 177.584 -0.266 0.000 1.053 142 A CA -0.494 51.352 52.037 -0.318 0.000 0.726 142 A CB 1.787 20.339 19.000 -0.746 0.000 1.229 142 A HN 0.346 nan 8.150 nan 0.000 0.431 143 V N 3.216 122.803 119.914 -0.544 0.000 2.540 143 V HA 0.403 4.500 4.120 -0.038 0.000 0.302 143 V C -0.261 175.602 176.094 -0.386 0.000 1.035 143 V CA -0.491 61.500 62.300 -0.516 0.000 0.873 143 V CB 1.722 32.854 31.823 -1.152 0.000 0.992 143 V HN 0.826 nan 8.190 nan 0.000 0.428 144 L N 4.080 125.240 121.223 -0.104 0.000 2.257 144 L HA 0.691 5.009 4.340 -0.038 0.000 0.290 144 L C 0.632 177.566 176.870 0.106 0.000 1.044 144 L CA -0.058 54.767 54.840 -0.026 0.000 0.810 144 L CB 1.057 43.127 42.059 0.019 0.000 1.193 144 L HN 0.835 nan 8.230 nan 0.000 0.425 145 G N 5.845 114.747 108.800 0.169 0.000 2.416 145 G HA2 0.647 4.584 3.960 -0.038 0.000 0.324 145 G HA3 0.647 4.584 3.960 -0.038 0.000 0.324 145 G C -0.887 173.956 174.900 -0.094 0.000 1.194 145 G CA -0.390 44.852 45.100 0.236 0.000 0.922 145 G HN 0.513 nan 8.290 nan 0.000 0.467 146 I N 1.825 122.318 120.570 -0.129 0.000 2.466 146 I HA 0.322 4.469 4.170 -0.038 0.000 0.289 146 I C -0.745 175.258 176.117 -0.189 0.000 1.026 146 I CA -0.693 60.497 61.300 -0.182 0.000 1.078 146 I CB 1.984 39.955 38.000 -0.048 0.000 1.249 146 I HN 0.257 nan 8.210 nan 0.000 0.429 147 F N 6.136 126.059 119.950 -0.045 0.000 2.429 147 F HA 0.359 4.862 4.527 -0.039 0.000 0.348 147 F C -0.015 175.705 175.800 -0.134 0.000 1.109 147 F CA -0.312 57.569 58.000 -0.198 0.000 1.232 147 F CB 0.500 39.042 39.000 -0.763 0.000 1.157 147 F HN 0.149 nan 8.300 nan 0.000 0.564 148 L N 3.134 124.478 121.223 0.202 0.000 2.346 148 L HA 0.467 4.785 4.340 -0.038 0.000 0.276 148 L C -0.297 176.698 176.870 0.208 0.000 1.006 148 L CA -0.630 54.319 54.840 0.182 0.000 0.817 148 L CB 1.759 43.953 42.059 0.226 0.000 1.272 148 L HN 0.519 nan 8.230 nan 0.000 0.421 149 K N 1.908 122.411 120.400 0.171 0.000 2.259 149 K HA 0.692 4.990 4.320 -0.038 0.000 0.252 149 K C -1.325 175.340 176.600 0.108 0.000 0.936 149 K CA -0.694 55.721 56.287 0.213 0.000 0.810 149 K CB 2.033 34.669 32.500 0.228 0.000 1.143 149 K HN 0.332 nan 8.250 nan 0.000 0.427 150 V N 2.945 122.907 119.914 0.080 0.000 2.546 150 V HA 0.530 4.627 4.120 -0.038 0.000 0.284 150 V C 0.840 176.951 176.094 0.029 0.000 1.050 150 V CA 0.712 63.029 62.300 0.028 0.000 0.981 150 V CB 0.876 32.705 31.823 0.010 0.000 0.990 150 V HN 1.123 nan 8.190 nan 0.000 0.474 151 G N 3.489 112.297 108.800 0.013 0.000 2.649 151 G HA2 0.155 4.092 3.960 -0.038 0.000 0.078 151 G HA3 0.155 4.092 3.960 -0.038 0.000 0.078 151 G C -0.373 174.530 174.900 0.004 0.000 1.110 151 G CA -0.018 45.090 45.100 0.013 0.000 1.269 151 G HN 0.597 nan 8.290 nan 0.000 0.581 152 S N 0.880 116.585 115.700 0.010 0.000 2.584 152 S HA 0.635 5.082 4.470 -0.038 0.000 0.273 152 S C 0.651 175.254 174.600 0.006 0.000 1.311 152 S CA 0.227 58.431 58.200 0.007 0.000 1.034 152 S CB 1.378 64.585 63.200 0.011 0.000 0.939 152 S HN 1.367 nan 8.310 nan 0.000 0.513 153 A N 1.838 124.659 122.820 0.003 0.000 2.483 153 A HA 0.350 4.647 4.320 -0.038 0.000 0.238 153 A C 0.239 177.836 177.584 0.022 0.000 1.070 153 A CA -0.114 51.925 52.037 0.004 0.000 0.770 153 A CB -0.044 18.958 19.000 0.004 0.000 1.008 153 A HN 0.594 nan 8.150 nan 0.000 0.497 154 K N 2.961 123.382 120.400 0.034 0.000 2.268 154 K HA 0.442 4.739 4.320 -0.038 0.000 0.276 154 K C -2.287 174.359 176.600 0.076 0.000 1.080 154 K CA -2.087 54.236 56.287 0.060 0.000 0.910 154 K CB 1.052 33.603 32.500 0.085 0.000 1.163 154 K HN 0.289 nan 8.250 nan 0.000 0.465 155 P HA -0.091 nan 4.420 nan 0.000 0.216 155 P C 0.872 178.241 177.300 0.115 0.000 1.150 155 P CA 1.093 64.237 63.100 0.073 0.000 0.837 155 P CB 0.288 32.018 31.700 0.050 0.000 0.786 156 G N -0.565 108.311 108.800 0.128 0.000 2.471 156 G HA2 -0.208 3.730 3.960 -0.038 0.000 0.219 156 G HA3 -0.208 3.730 3.960 -0.038 0.000 0.219 156 G C 1.365 176.483 174.900 0.365 0.000 1.125 156 G CA 0.222 45.434 45.100 0.185 0.000 0.775 156 G HN 0.219 nan 8.290 nan 0.000 0.548 157 L N -0.026 121.377 121.223 0.300 0.000 2.240 157 L HA 0.164 4.481 4.340 -0.038 0.000 0.211 157 L C 2.656 179.691 176.870 0.274 0.000 1.106 157 L CA 1.367 56.410 54.840 0.338 0.000 0.793 157 L CB -0.214 41.984 42.059 0.232 0.000 0.927 157 L HN 0.209 nan 8.230 nan 0.000 0.446 158 Q N 0.236 120.157 119.800 0.202 0.000 2.181 158 Q HA -0.280 4.037 4.340 -0.038 0.000 0.205 158 Q C 2.229 178.330 176.000 0.168 0.000 0.980 158 Q CA 1.897 57.785 55.803 0.143 0.000 0.862 158 Q CB -0.250 28.549 28.738 0.102 0.000 0.905 158 Q HN 0.505 nan 8.270 nan 0.000 0.429 159 K N -1.087 119.474 120.400 0.268 0.000 2.097 159 K HA -0.107 4.190 4.320 -0.038 0.000 0.206 159 K C 1.741 178.522 176.600 0.302 0.000 1.049 159 K CA 1.310 57.772 56.287 0.292 0.000 0.933 159 K CB 0.037 32.782 32.500 0.409 0.000 0.717 159 K HN 0.137 nan 8.250 nan 0.000 0.442 160 V N 0.627 120.689 119.914 0.247 0.000 2.270 160 V HA -0.236 3.862 4.120 -0.038 0.000 0.245 160 V C 2.328 178.332 176.094 -0.150 0.000 1.043 160 V CA 1.585 63.868 62.300 -0.029 0.000 1.014 160 V CB -0.300 31.541 31.823 0.030 0.000 0.645 160 V HN 0.142 nan 8.190 nan 0.000 0.447 161 V N 0.446 120.341 119.914 -0.032 0.000 2.324 161 V HA -0.313 3.785 4.120 -0.038 0.000 0.250 161 V C 2.274 178.318 176.094 -0.084 0.000 1.060 161 V CA 2.374 64.636 62.300 -0.063 0.000 1.042 161 V CB -0.740 31.087 31.823 0.007 0.000 0.650 161 V HN 0.594 nan 8.190 nan 0.000 0.450 162 D N -0.704 119.683 120.400 -0.022 0.000 2.219 162 D HA -0.102 4.515 4.640 -0.038 0.000 0.205 162 D C 1.953 178.225 176.300 -0.047 0.000 0.970 162 D CA 1.118 55.107 54.000 -0.018 0.000 0.851 162 D CB -0.037 40.779 40.800 0.027 0.000 0.943 162 D HN 0.382 nan 8.370 nan 0.000 0.488 163 V N 0.877 120.749 119.914 -0.070 0.000 3.306 163 V HA -0.027 4.070 4.120 -0.038 0.000 0.264 163 V C 2.096 178.061 176.094 -0.215 0.000 1.149 163 V CA 0.359 62.596 62.300 -0.106 0.000 1.143 163 V CB -0.251 31.534 31.823 -0.062 0.000 0.767 163 V HN 0.152 nan 8.190 nan 0.000 0.476 164 L N -0.367 120.680 121.223 -0.293 0.000 2.261 164 L HA -0.148 4.169 4.340 -0.038 0.000 0.216 164 L C 2.129 178.869 176.870 -0.217 0.000 1.114 164 L CA 1.456 56.081 54.840 -0.358 0.000 0.777 164 L CB -0.681 41.117 42.059 -0.433 0.000 0.910 164 L HN 0.359 nan 8.230 nan 0.000 0.440 165 D N -0.300 120.013 120.400 -0.145 0.000 2.219 165 D HA -0.120 4.497 4.640 -0.038 0.000 0.205 165 D C 2.288 178.536 176.300 -0.086 0.000 0.970 165 D CA 1.573 55.515 54.000 -0.097 0.000 0.851 165 D CB 0.119 40.879 40.800 -0.067 0.000 0.943 165 D HN 0.394 nan 8.370 nan 0.000 0.488 166 S N 0.384 116.026 115.700 -0.096 0.000 2.496 166 S HA -0.046 4.401 4.470 -0.038 0.000 0.224 166 S C 1.556 176.105 174.600 -0.084 0.000 0.996 166 S CA -0.050 58.104 58.200 -0.076 0.000 0.927 166 S CB -0.422 62.739 63.200 -0.066 0.000 0.774 166 S HN 0.409 nan 8.310 nan 0.000 0.524 167 I N -2.182 118.318 120.570 -0.116 0.000 3.283 167 I HA 0.512 4.659 4.170 -0.038 0.000 0.342 167 I C 1.090 177.154 176.117 -0.089 0.000 1.510 167 I CA -0.735 60.501 61.300 -0.107 0.000 1.006 167 I CB 0.445 38.355 38.000 -0.149 0.000 1.596 167 I HN -0.069 nan 8.210 nan 0.000 0.509 168 K N 1.631 121.988 120.400 -0.072 0.000 2.057 168 K HA -0.058 4.239 4.320 -0.038 0.000 0.207 168 K C 0.749 177.333 176.600 -0.026 0.000 1.049 168 K CA 1.854 58.109 56.287 -0.052 0.000 0.931 168 K CB 0.065 32.540 32.500 -0.042 0.000 0.714 168 K HN 0.692 nan 8.250 nan 0.000 0.440 169 T N -1.136 113.406 114.554 -0.021 0.000 2.945 169 T HA 0.211 4.538 4.350 -0.038 0.000 0.286 169 T C -0.486 174.209 174.700 -0.008 0.000 1.025 169 T CA -1.080 61.016 62.100 -0.007 0.000 1.039 169 T CB 1.855 70.719 68.868 -0.006 0.000 1.068 169 T HN 0.074 nan 8.240 nan 0.000 0.497 170 K N 0.325 120.723 120.400 -0.003 0.000 2.530 170 K HA 0.198 4.495 4.320 -0.038 0.000 0.280 170 K C 1.408 177.993 176.600 -0.026 0.000 1.004 170 K CA 1.414 57.689 56.287 -0.020 0.000 1.071 170 K CB -0.688 31.788 32.500 -0.039 0.000 0.876 170 K HN 1.147 nan 8.250 nan 0.000 0.487 171 G N 3.177 111.960 108.800 -0.028 0.000 2.234 171 G HA2 -0.264 3.673 3.960 -0.038 0.000 0.235 171 G HA3 -0.264 3.673 3.960 -0.038 0.000 0.235 171 G C -0.144 174.739 174.900 -0.028 0.000 0.997 171 G CA 0.193 45.277 45.100 -0.028 0.000 0.623 171 G HN 0.615 nan 8.290 nan 0.000 0.514 172 K N 1.229 121.611 120.400 -0.030 0.000 2.202 172 K HA 0.567 4.864 4.320 -0.038 0.000 0.264 172 K C 0.373 176.945 176.600 -0.047 0.000 1.010 172 K CA 0.562 56.827 56.287 -0.037 0.000 0.940 172 K CB 1.082 33.558 32.500 -0.041 0.000 0.983 172 K HN 0.554 nan 8.250 nan 0.000 0.475 173 S N -0.223 115.447 115.700 -0.051 0.000 2.588 173 S HA 0.821 5.269 4.470 -0.038 0.000 0.275 173 S C -1.409 173.156 174.600 -0.058 0.000 1.130 173 S CA -1.107 57.055 58.200 -0.063 0.000 0.855 173 S CB 2.086 65.255 63.200 -0.052 0.000 1.116 173 S HN 0.647 nan 8.310 nan 0.000 0.472 174 A N 0.919 123.700 122.820 -0.065 0.000 2.515 174 A HA 0.706 5.003 4.320 -0.038 0.000 0.298 174 A C -1.266 176.320 177.584 0.003 0.000 1.059 174 A CA -0.822 51.196 52.037 -0.032 0.000 0.698 174 A CB 0.948 19.926 19.000 -0.037 0.000 1.289 174 A HN 0.797 nan 8.150 nan 0.000 0.404 175 D N 0.419 120.836 120.400 0.027 0.000 2.443 175 D HA 0.313 4.930 4.640 -0.038 0.000 0.239 175 D C -1.186 175.199 176.300 0.142 0.000 1.136 175 D CA 1.277 55.306 54.000 0.049 0.000 0.879 175 D CB 0.791 41.604 40.800 0.022 0.000 1.195 175 D HN 0.351 nan 8.370 nan 0.000 0.443 176 F N 1.733 121.628 119.950 -0.091 0.000 2.872 176 F HA 0.079 4.590 4.527 -0.026 0.000 0.363 176 F C -0.204 175.553 175.800 -0.071 0.000 1.357 176 F CA -0.520 57.425 58.000 -0.093 0.000 1.174 176 F CB 0.472 39.374 39.000 -0.164 0.000 1.860 176 F HN 0.099 nan 8.300 nan 0.000 0.615 177 T N -1.022 113.446 114.554 -0.144 0.000 2.902 177 T HA 0.373 4.700 4.350 -0.038 0.000 0.280 177 T C 0.421 175.022 174.700 -0.166 0.000 0.992 177 T CA -0.175 61.853 62.100 -0.120 0.000 1.015 177 T CB 1.331 70.164 68.868 -0.058 0.000 1.044 177 T HN 0.517 nan 8.240 nan 0.000 0.520 178 N N -1.442 117.212 118.700 -0.077 0.000 2.741 178 N HA -0.183 4.534 4.740 -0.038 0.000 0.250 178 N C -0.962 174.515 175.510 -0.054 0.000 1.115 178 N CA 0.491 53.511 53.050 -0.050 0.000 0.724 178 N CB -1.799 36.653 38.487 -0.058 0.000 1.090 178 N HN 0.648 nan 8.380 nan 0.000 0.558 179 F N 1.705 121.537 119.950 -0.198 0.000 2.420 179 F HA 0.329 4.838 4.527 -0.030 0.000 0.352 179 F C 0.323 176.197 175.800 0.124 0.000 1.108 179 F CA -0.971 56.960 58.000 -0.115 0.000 1.162 179 F CB 0.709 39.591 39.000 -0.197 0.000 1.118 179 F HN -0.036 nan 8.300 nan 0.000 0.510 180 D N 8.644 128.631 120.400 -0.689 0.000 2.359 180 D HA 0.260 4.877 4.640 -0.038 0.000 0.230 180 D C -1.699 174.307 176.300 -0.489 0.000 1.118 180 D CA -2.491 51.283 54.000 -0.377 0.000 0.844 180 D CB 1.670 42.323 40.800 -0.246 0.000 1.059 180 D HN 0.305 nan 8.370 nan 0.000 0.493 181 P HA -0.081 nan 4.420 nan 0.000 0.223 181 P C 1.038 178.378 177.300 0.066 0.000 1.151 181 P CA 0.434 63.568 63.100 0.057 0.000 0.787 181 P CB 0.468 32.133 31.700 -0.057 0.000 0.788 182 R N -0.067 120.483 120.500 0.083 0.000 2.200 182 R HA -0.043 4.274 4.340 -0.038 0.000 0.234 182 R C 2.416 178.727 176.300 0.019 0.000 1.127 182 R CA 1.346 57.494 56.100 0.080 0.000 0.989 182 R CB -1.044 29.280 30.300 0.041 0.000 0.869 182 R HN 0.246 nan 8.270 nan 0.000 0.459 183 G N 0.119 108.903 108.800 -0.027 0.000 2.848 183 G HA2 -0.056 3.882 3.960 -0.038 0.000 0.208 183 G HA3 -0.056 3.882 3.960 -0.038 0.000 0.208 183 G C 1.067 176.004 174.900 0.062 0.000 1.152 183 G CA 0.047 45.148 45.100 0.002 0.000 0.789 183 G HN 0.178 nan 8.290 nan 0.000 0.531 184 L N -0.021 121.244 121.223 0.069 0.000 2.693 184 L HA 0.387 4.704 4.340 -0.038 0.000 0.235 184 L C 0.523 177.423 176.870 0.050 0.000 1.127 184 L CA -0.200 54.692 54.840 0.086 0.000 0.914 184 L CB 0.152 42.243 42.059 0.054 0.000 1.193 184 L HN 0.054 nan 8.230 nan 0.000 0.502 185 L N 1.847 123.090 121.223 0.034 0.000 2.395 185 L HA 0.331 4.648 4.340 -0.038 0.000 0.269 185 L C -1.733 175.139 176.870 0.003 0.000 1.133 185 L CA -1.677 53.169 54.840 0.010 0.000 0.812 185 L CB 0.533 42.584 42.059 -0.013 0.000 1.125 185 L HN -0.130 nan 8.230 nan 0.000 0.452 186 P HA 0.120 nan 4.420 nan 0.000 0.277 186 P C -0.056 177.227 177.300 -0.027 0.000 1.276 186 P CA -0.365 62.727 63.100 -0.012 0.000 0.788 186 P CB 0.991 32.680 31.700 -0.017 0.000 1.114 187 E N -0.725 119.456 120.200 -0.032 0.000 2.072 187 E HA -0.043 4.284 4.350 -0.038 0.000 0.190 187 E C 0.910 177.477 176.600 -0.055 0.000 0.982 187 E CA 0.922 57.298 56.400 -0.039 0.000 0.803 187 E CB -0.160 29.518 29.700 -0.037 0.000 0.755 187 E HN 0.313 nan 8.360 nan 0.000 0.453 188 S N -0.052 115.606 115.700 -0.071 0.000 2.585 188 S HA 0.271 4.719 4.470 -0.038 0.000 0.277 188 S C 0.310 174.858 174.600 -0.087 0.000 1.241 188 S CA -0.538 57.605 58.200 -0.094 0.000 1.041 188 S CB 0.638 63.752 63.200 -0.143 0.000 0.987 188 S HN 0.136 nan 8.310 nan 0.000 0.512 189 L N 2.915 124.095 121.223 -0.071 0.000 3.017 189 L HA 0.329 4.646 4.340 -0.038 0.000 0.255 189 L C -0.327 176.563 176.870 0.033 0.000 1.247 189 L CA -0.327 54.496 54.840 -0.027 0.000 1.038 189 L CB 0.051 42.094 42.059 -0.026 0.000 1.380 189 L HN 0.522 nan 8.230 nan 0.000 0.548 190 D N 1.119 121.449 120.400 -0.116 0.000 2.399 190 D HA 0.269 4.886 4.640 -0.038 0.000 0.241 190 D C -0.403 175.805 176.300 -0.154 0.000 1.133 190 D CA 0.689 54.550 54.000 -0.232 0.000 0.890 190 D CB 0.816 41.215 40.800 -0.668 0.000 1.201 190 D HN 0.134 nan 8.370 nan 0.000 0.432 191 Y N -1.769 118.481 120.300 -0.084 0.000 2.705 191 Y HA 0.628 5.156 4.550 -0.037 0.000 0.332 191 Y C -1.501 174.405 175.900 0.009 0.000 1.221 191 Y CA -1.440 56.622 58.100 -0.062 0.000 1.059 191 Y CB 1.064 39.527 38.460 0.005 0.000 1.298 191 Y HN 0.239 nan 8.280 nan 0.000 0.459 192 W N 0.558 122.145 121.300 0.478 0.000 2.706 192 W HA 0.644 5.281 4.660 -0.039 0.000 0.346 192 W C -0.869 175.915 176.519 0.442 0.000 1.071 192 W CA -0.783 56.775 57.345 0.354 0.000 1.206 192 W CB 2.329 31.964 29.460 0.291 0.000 1.413 192 W HN 0.706 nan 8.180 nan 0.000 0.542 193 T N 2.398 117.319 114.554 0.613 0.000 2.956 193 T HA 0.633 4.960 4.350 -0.038 0.000 0.312 193 T C -1.705 173.260 174.700 0.441 0.000 1.151 193 T CA -0.230 62.138 62.100 0.447 0.000 1.024 193 T CB 1.260 70.346 68.868 0.363 0.000 1.140 193 T HN 0.330 nan 8.240 nan 0.000 0.473 194 Y N 2.075 122.515 120.300 0.233 0.000 2.656 194 Y HA 0.799 5.326 4.550 -0.039 0.000 0.334 194 Y C -3.250 172.776 175.900 0.211 0.000 1.179 194 Y CA -2.577 55.637 58.100 0.189 0.000 1.050 194 Y CB 0.705 39.264 38.460 0.165 0.000 1.308 194 Y HN 0.383 nan 8.280 nan 0.000 0.456 195 P HA 0.518 nan 4.420 nan 0.000 0.286 195 P C -0.496 176.897 177.300 0.154 0.000 1.269 195 P CA 0.337 63.482 63.100 0.075 0.000 0.787 195 P CB 1.929 33.698 31.700 0.114 0.000 0.920 196 G N 1.638 110.520 108.800 0.138 0.000 3.003 196 G HA2 0.665 4.602 3.960 -0.038 0.000 0.243 196 G HA3 0.665 4.602 3.960 -0.038 0.000 0.243 196 G C -0.990 174.082 174.900 0.286 0.000 1.176 196 G CA -0.419 44.869 45.100 0.314 0.000 0.812 196 G HN 0.647 nan 8.290 nan 0.000 0.584 197 S N -1.472 114.456 115.700 0.380 0.000 2.732 197 S HA 0.725 5.172 4.470 -0.038 0.000 0.293 197 S C -0.420 174.395 174.600 0.359 0.000 1.159 197 S CA -0.788 57.570 58.200 0.263 0.000 0.847 197 S CB 1.003 64.305 63.200 0.170 0.000 1.169 197 S HN 0.625 nan 8.310 nan 0.000 0.501 198 L N 1.283 122.619 121.223 0.189 0.000 2.483 198 L HA 0.265 4.582 4.340 -0.038 0.000 0.275 198 L C 1.642 178.625 176.870 0.188 0.000 1.220 198 L CA 0.091 55.041 54.840 0.184 0.000 0.833 198 L CB 0.421 42.500 42.059 0.034 0.000 1.102 198 L HN 1.096 nan 8.230 nan 0.000 0.490 199 T N -4.002 110.692 114.554 0.233 0.000 3.054 199 T HA 0.096 4.423 4.350 -0.038 0.000 0.255 199 T C 0.484 175.274 174.700 0.150 0.000 1.035 199 T CA 0.075 62.301 62.100 0.209 0.000 0.941 199 T CB -0.150 68.856 68.868 0.229 0.000 1.026 199 T HN 0.738 nan 8.240 nan 0.000 0.533 200 T N -0.941 113.546 114.554 -0.113 0.000 2.930 200 T HA 0.642 4.969 4.350 -0.038 0.000 0.290 200 T C -3.313 170.732 174.700 -1.093 0.000 1.052 200 T CA -2.529 59.162 62.100 -0.681 0.000 1.017 200 T CB 1.513 70.136 68.868 -0.409 0.000 1.137 200 T HN -0.238 nan 8.240 nan 0.000 0.511 201 P HA 0.068 nan 4.420 nan 0.000 0.263 201 P C -1.680 174.918 177.300 -1.170 0.000 1.168 201 P CA -0.752 61.157 63.100 -1.985 0.000 0.759 201 P CB 0.115 30.030 31.700 -2.975 0.000 0.782 202 P HA 0.069 nan 4.420 nan 0.000 0.249 202 P C 0.229 177.238 177.300 -0.485 0.000 1.241 202 P CA 0.221 62.861 63.100 -0.768 0.000 0.781 202 P CB -0.017 31.520 31.700 -0.272 0.000 1.088 203 L N -2.725 118.243 121.223 -0.425 0.000 4.001 203 L HA -0.215 4.102 4.340 -0.038 0.000 0.413 203 L C 0.431 177.264 176.870 -0.062 0.000 1.185 203 L CA 0.125 54.850 54.840 -0.191 0.000 0.963 203 L CB -2.314 39.655 42.059 -0.151 0.000 1.976 203 L HN 0.083 nan 8.230 nan 0.000 0.939 204 L N 0.765 121.947 121.223 -0.068 0.000 2.485 204 L HA 0.015 4.332 4.340 -0.038 0.000 0.275 204 L C 1.210 178.084 176.870 0.007 0.000 1.207 204 L CA 0.468 55.290 54.840 -0.030 0.000 0.855 204 L CB 0.154 42.177 42.059 -0.059 0.000 1.114 204 L HN 0.155 nan 8.230 nan 0.000 0.485 205 E N 2.321 122.533 120.200 0.019 0.000 2.201 205 E HA 0.129 4.456 4.350 -0.038 0.000 0.272 205 E C -0.116 176.496 176.600 0.020 0.000 1.228 205 E CA -0.276 56.152 56.400 0.046 0.000 1.305 205 E CB 0.253 29.987 29.700 0.057 0.000 1.381 205 E HN 0.643 nan 8.360 nan 0.000 0.475 206 C N 0.887 120.189 119.300 0.004 0.000 3.183 206 C HA 0.202 4.640 4.460 -0.038 0.000 0.285 206 C C 0.686 175.669 174.990 -0.013 0.000 1.313 206 C CA -0.375 58.628 59.018 -0.025 0.000 1.711 206 C CB -0.051 27.645 27.740 -0.073 0.000 2.135 206 C HN 0.276 nan 8.230 nan 0.000 0.651 207 V N 1.331 121.234 119.914 -0.019 0.000 2.513 207 V HA 0.394 4.491 4.120 -0.038 0.000 0.299 207 V C 0.037 176.038 176.094 -0.154 0.000 1.035 207 V CA 0.132 62.352 62.300 -0.134 0.000 0.889 207 V CB 1.756 33.410 31.823 -0.281 0.000 0.988 207 V HN 0.247 nan 8.190 nan 0.000 0.440 208 T N 4.264 118.686 114.554 -0.219 0.000 2.733 208 T HA 0.333 4.660 4.350 -0.038 0.000 0.294 208 T C -0.652 173.833 174.700 -0.359 0.000 0.956 208 T CA -0.017 61.956 62.100 -0.212 0.000 0.987 208 T CB 0.217 68.973 68.868 -0.187 0.000 0.920 208 T HN 0.573 nan 8.240 nan 0.000 0.470 209 W N 3.799 124.873 121.300 -0.377 0.000 2.351 209 W HA 0.590 5.225 4.660 -0.042 0.000 0.311 209 W C -0.162 176.221 176.519 -0.226 0.000 1.168 209 W CA -0.727 56.403 57.345 -0.357 0.000 1.200 209 W CB 0.666 29.760 29.460 -0.610 0.000 1.221 209 W HN 0.449 nan 8.180 nan 0.000 0.519 210 I N 4.784 125.399 120.570 0.074 0.000 2.448 210 I HA 0.231 4.378 4.170 -0.038 0.000 0.281 210 I C -0.828 175.372 176.117 0.139 0.000 1.027 210 I CA -0.911 60.401 61.300 0.020 0.000 1.111 210 I CB 1.034 38.866 38.000 -0.279 0.000 1.236 210 I HN -0.095 nan 8.210 nan 0.000 0.452 211 V N 7.067 127.145 119.914 0.273 0.000 2.357 211 V HA 0.367 4.465 4.120 -0.038 0.000 0.284 211 V C 0.329 176.606 176.094 0.305 0.000 1.018 211 V CA -0.588 61.844 62.300 0.222 0.000 0.841 211 V CB 1.650 33.605 31.823 0.220 0.000 0.991 211 V HN 0.507 nan 8.190 nan 0.000 0.437 212 L N 4.488 125.775 121.223 0.106 0.000 2.416 212 L HA 0.253 4.570 4.340 -0.038 0.000 0.272 212 L C 1.744 178.679 176.870 0.108 0.000 1.161 212 L CA 0.017 54.898 54.840 0.067 0.000 0.845 212 L CB 0.523 42.577 42.059 -0.009 0.000 1.119 212 L HN 0.706 nan 8.230 nan 0.000 0.464 213 K N 2.515 122.828 120.400 -0.146 0.000 2.097 213 K HA -0.106 4.191 4.320 -0.038 0.000 0.205 213 K C 0.637 177.223 176.600 -0.022 0.000 1.050 213 K CA 1.081 57.188 56.287 -0.300 0.000 0.938 213 K CB 0.236 32.213 32.500 -0.871 0.000 0.718 213 K HN 0.620 nan 8.250 nan 0.000 0.442 214 E N 2.414 122.575 120.200 -0.066 0.000 2.152 214 E HA 0.161 4.488 4.350 -0.038 0.000 0.285 214 E C -2.374 174.245 176.600 0.031 0.000 1.043 214 E CA -2.628 53.758 56.400 -0.023 0.000 0.839 214 E CB 1.046 30.704 29.700 -0.071 0.000 1.069 214 E HN 0.146 nan 8.360 nan 0.000 0.399 215 P HA 0.112 nan 4.420 nan 0.000 0.274 215 P C -0.185 177.133 177.300 0.029 0.000 1.237 215 P CA -0.132 62.975 63.100 0.011 0.000 0.793 215 P CB 0.760 32.398 31.700 -0.103 0.000 0.977 216 I N -2.034 118.563 120.570 0.045 0.000 2.676 216 I HA 0.545 4.692 4.170 -0.038 0.000 0.309 216 I C -0.181 175.977 176.117 0.069 0.000 0.990 216 I CA -0.798 60.536 61.300 0.057 0.000 1.168 216 I CB 1.594 39.639 38.000 0.075 0.000 1.343 216 I HN 0.077 nan 8.210 nan 0.000 0.482 217 S N 2.784 118.519 115.700 0.059 0.000 2.525 217 S HA 0.726 5.173 4.470 -0.038 0.000 0.290 217 S C -0.278 174.345 174.600 0.038 0.000 1.152 217 S CA -0.663 57.568 58.200 0.052 0.000 1.072 217 S CB 1.844 65.068 63.200 0.040 0.000 1.027 217 S HN 0.659 nan 8.310 nan 0.000 0.500 218 V N -0.012 119.909 119.914 0.012 0.000 3.040 218 V HA 0.857 4.954 4.120 -0.038 0.000 0.312 218 V C 0.040 176.105 176.094 -0.049 0.000 1.115 218 V CA -1.163 61.118 62.300 -0.032 0.000 0.998 218 V CB 1.505 33.267 31.823 -0.101 0.000 1.042 218 V HN 0.878 nan 8.190 nan 0.000 0.433 219 S N 1.299 116.962 115.700 -0.062 0.000 2.624 219 S HA 0.284 4.731 4.470 -0.038 0.000 0.263 219 S C 1.346 175.892 174.600 -0.090 0.000 1.287 219 S CA 0.117 58.283 58.200 -0.057 0.000 0.990 219 S CB 1.101 64.273 63.200 -0.045 0.000 0.950 219 S HN 1.753 nan 8.310 nan 0.000 0.561 220 S N 0.439 116.098 115.700 -0.068 0.000 2.399 220 S HA -0.131 4.317 4.470 -0.038 0.000 0.231 220 S C 1.244 175.785 174.600 -0.098 0.000 1.022 220 S CA 1.073 59.227 58.200 -0.078 0.000 0.983 220 S CB -0.725 62.450 63.200 -0.043 0.000 0.803 220 S HN 0.768 nan 8.310 nan 0.000 0.480 221 E N 1.807 121.957 120.200 -0.083 0.000 2.152 221 E HA -0.028 4.300 4.350 -0.038 0.000 0.192 221 E C 2.298 178.823 176.600 -0.125 0.000 0.983 221 E CA 1.051 57.401 56.400 -0.082 0.000 0.818 221 E CB -0.396 29.271 29.700 -0.055 0.000 0.758 221 E HN 0.671 nan 8.360 nan 0.000 0.467 222 Q N 0.018 119.724 119.800 -0.157 0.000 2.020 222 Q HA -0.094 4.224 4.340 -0.038 0.000 0.202 222 Q C 2.278 178.003 176.000 -0.458 0.000 0.982 222 Q CA 1.368 57.033 55.803 -0.229 0.000 0.838 222 Q CB -0.263 28.351 28.738 -0.207 0.000 0.899 222 Q HN 0.182 nan 8.270 nan 0.000 0.423 223 V N 1.120 120.719 119.914 -0.525 0.000 2.626 223 V HA -0.184 3.913 4.120 -0.038 0.000 0.252 223 V C 2.068 177.919 176.094 -0.406 0.000 1.067 223 V CA 0.826 62.679 62.300 -0.745 0.000 1.081 223 V CB -0.277 31.263 31.823 -0.472 0.000 0.686 223 V HN 0.374 nan 8.190 nan 0.000 0.468 224 L N -0.119 120.974 121.223 -0.215 0.000 2.012 224 L HA -0.193 4.125 4.340 -0.038 0.000 0.210 224 L C 2.518 179.339 176.870 -0.083 0.000 1.073 224 L CA 2.078 56.856 54.840 -0.102 0.000 0.748 224 L CB -1.180 40.838 42.059 -0.068 0.000 0.891 224 L HN 0.319 nan 8.230 nan 0.000 0.431 225 K N -0.689 119.648 120.400 -0.104 0.000 2.103 225 K HA -0.182 4.116 4.320 -0.038 0.000 0.207 225 K C 1.874 178.462 176.600 -0.019 0.000 1.048 225 K CA 1.158 57.410 56.287 -0.059 0.000 0.930 225 K CB -0.442 32.022 32.500 -0.060 0.000 0.716 225 K HN 0.079 nan 8.250 nan 0.000 0.444 226 F N 0.815 120.532 119.950 -0.388 0.000 2.126 226 F HA -0.137 4.374 4.527 -0.026 0.000 0.299 226 F C 1.864 177.461 175.800 -0.340 0.000 1.096 226 F CA 1.238 58.847 58.000 -0.652 0.000 1.255 226 F CB -0.635 37.569 39.000 -1.328 0.000 0.997 226 F HN 0.029 nan 8.300 nan 0.000 0.479 227 R N 0.152 120.685 120.500 0.056 0.000 2.285 227 R HA -0.083 4.234 4.340 -0.038 0.000 0.213 227 R C 1.676 178.051 176.300 0.125 0.000 1.068 227 R CA 0.554 56.784 56.100 0.217 0.000 1.004 227 R CB -0.154 30.249 30.300 0.172 0.000 0.873 227 R HN 0.147 nan 8.270 nan 0.000 0.467 228 K N 0.182 120.613 120.400 0.051 0.000 2.459 228 K HA 0.054 4.351 4.320 -0.038 0.000 0.193 228 K C 0.667 177.275 176.600 0.014 0.000 1.030 228 K CA 0.172 56.472 56.287 0.021 0.000 1.026 228 K CB 0.019 32.513 32.500 -0.010 0.000 0.809 228 K HN 0.017 nan 8.250 nan 0.000 0.504 229 L N 1.461 122.705 121.223 0.034 0.000 2.473 229 L HA 0.015 4.332 4.340 -0.038 0.000 0.265 229 L C 0.257 177.116 176.870 -0.018 0.000 1.243 229 L CA 0.509 55.363 54.840 0.022 0.000 0.822 229 L CB -0.288 41.837 42.059 0.111 0.000 1.101 229 L HN 0.140 nan 8.230 nan 0.000 0.507 230 N N -0.030 118.655 118.700 -0.025 0.000 2.258 230 N HA 0.256 4.973 4.740 -0.038 0.000 0.299 230 N C 0.169 175.684 175.510 0.007 0.000 1.047 230 N CA -0.624 52.411 53.050 -0.025 0.000 0.814 230 N CB 1.550 40.047 38.487 0.016 0.000 1.413 230 N HN 0.283 nan 8.380 nan 0.000 0.478 231 F N 0.669 120.633 119.950 0.023 0.000 2.206 231 F HA -0.062 4.418 4.527 -0.078 0.000 0.298 231 F C 1.641 177.399 175.800 -0.069 0.000 1.090 231 F CA 0.427 58.407 58.000 -0.033 0.000 1.323 231 F CB -0.273 38.715 39.000 -0.021 0.000 1.028 231 F HN 0.504 nan 8.300 nan 0.000 0.492 232 N N 0.770 119.570 118.700 0.166 0.000 2.467 232 N HA 0.175 4.892 4.740 -0.038 0.000 0.262 232 N C 0.474 176.002 175.510 0.030 0.000 1.234 232 N CA 0.289 53.381 53.050 0.070 0.000 0.952 232 N CB 0.863 39.389 38.487 0.065 0.000 1.158 232 N HN 0.103 nan 8.380 nan 0.000 0.463 233 G N -0.390 108.414 108.800 0.006 0.000 2.562 233 G HA2 0.237 4.174 3.960 -0.038 0.000 0.275 233 G HA3 0.237 4.174 3.960 -0.038 0.000 0.275 233 G C -0.211 174.690 174.900 0.002 0.000 1.196 233 G CA -0.629 44.469 45.100 -0.003 0.000 0.908 233 G HN 0.815 nan 8.290 nan 0.000 0.524 234 E N -1.294 118.904 120.200 -0.003 0.000 2.366 234 E HA 0.459 4.787 4.350 -0.038 0.000 0.266 234 E C 0.989 177.589 176.600 -0.000 0.000 1.051 234 E CA -0.142 56.258 56.400 -0.001 0.000 0.884 234 E CB 0.896 30.593 29.700 -0.005 0.000 1.006 234 E HN 1.262 nan 8.360 nan 0.000 0.417 235 G N 1.776 110.578 108.800 0.002 0.000 2.217 235 G HA2 -0.301 3.637 3.960 -0.038 0.000 0.246 235 G HA3 -0.301 3.637 3.960 -0.038 0.000 0.246 235 G C 0.003 174.906 174.900 0.005 0.000 0.990 235 G CA 0.349 45.450 45.100 0.002 0.000 0.627 235 G HN 0.609 nan 8.290 nan 0.000 0.522 236 E N 1.069 121.273 120.200 0.008 0.000 2.280 236 E HA 0.492 4.820 4.350 -0.038 0.000 0.264 236 E C -2.318 174.293 176.600 0.018 0.000 1.064 236 E CA -1.931 54.476 56.400 0.012 0.000 0.900 236 E CB 0.780 30.487 29.700 0.012 0.000 1.123 236 E HN 0.135 nan 8.360 nan 0.000 0.418 237 P HA -0.033 nan 4.420 nan 0.000 0.268 237 P C -0.923 176.402 177.300 0.042 0.000 1.205 237 P CA 0.164 63.282 63.100 0.029 0.000 0.771 237 P CB 0.406 32.124 31.700 0.030 0.000 0.858 238 E N 2.251 122.477 120.200 0.044 0.000 2.257 238 E HA 0.065 4.393 4.350 -0.038 0.000 0.278 238 E C -0.676 175.973 176.600 0.081 0.000 1.049 238 E CA -0.180 56.253 56.400 0.055 0.000 0.876 238 E CB 0.277 30.002 29.700 0.041 0.000 1.035 238 E HN 0.348 nan 8.360 nan 0.000 0.419 239 E N 4.502 124.774 120.200 0.119 0.000 2.191 239 E HA 0.254 4.581 4.350 -0.038 0.000 0.263 239 E C -0.647 176.045 176.600 0.153 0.000 0.881 239 E CA -0.574 55.937 56.400 0.185 0.000 0.757 239 E CB 1.529 31.412 29.700 0.305 0.000 1.147 239 E HN 0.479 nan 8.360 nan 0.000 0.414 240 L N 2.990 124.267 121.223 0.090 0.000 2.453 240 L HA 0.193 4.510 4.340 -0.038 0.000 0.272 240 L C 0.510 177.220 176.870 -0.266 0.000 1.182 240 L CA 0.039 54.869 54.840 -0.017 0.000 0.858 240 L CB 0.353 42.435 42.059 0.039 0.000 1.120 240 L HN 0.528 nan 8.230 nan 0.000 0.474 241 M N 5.781 125.091 119.600 -0.484 0.000 2.383 241 M HA 0.346 4.803 4.480 -0.038 0.000 0.337 241 M C -0.878 175.211 176.300 -0.351 0.000 1.422 241 M CA -0.324 54.317 55.300 -1.099 0.000 1.333 241 M CB -0.062 32.151 32.600 -0.646 0.000 1.488 241 M HN 0.447 nan 8.290 nan 0.000 0.454 242 V N 1.050 120.780 119.914 -0.307 0.000 3.114 242 V HA 0.541 4.639 4.120 -0.038 0.000 0.308 242 V C -0.358 175.722 176.094 -0.023 0.000 1.168 242 V CA -1.037 61.240 62.300 -0.038 0.000 1.015 242 V CB 1.900 33.811 31.823 0.148 0.000 1.050 242 V HN 0.754 nan 8.190 nan 0.000 0.433 243 D N 2.317 122.733 120.400 0.026 0.000 2.689 243 D HA -0.153 4.464 4.640 -0.038 0.000 0.237 243 D C 0.302 176.419 176.300 -0.305 0.000 1.148 243 D CA 1.375 55.425 54.000 0.084 0.000 0.656 243 D CB -0.802 40.046 40.800 0.079 0.000 1.050 243 D HN 1.049 nan 8.370 nan 0.000 0.426 244 N N 0.419 118.878 118.700 -0.402 0.000 3.052 244 N HA 0.053 4.771 4.740 -0.038 0.000 0.302 244 N C -0.011 175.132 175.510 -0.612 0.000 1.332 244 N CA -0.496 51.936 53.050 -1.030 0.000 1.129 244 N CB -0.459 37.605 38.487 -0.705 0.000 1.436 244 N HN 0.455 nan 8.380 nan 0.000 0.536 245 W N -0.587 120.540 121.300 -0.289 0.000 2.864 245 W HA 0.548 5.184 4.660 -0.039 0.000 0.343 245 W C -0.545 176.110 176.519 0.228 0.000 1.109 245 W CA -1.086 56.300 57.345 0.068 0.000 1.192 245 W CB 0.808 30.309 29.460 0.069 0.000 1.426 245 W HN -0.140 nan 8.180 nan 0.000 0.529 246 R N 3.615 124.391 120.500 0.461 0.000 2.368 246 R HA 0.408 4.725 4.340 -0.038 0.000 0.302 246 R C -2.146 174.341 176.300 0.310 0.000 1.002 246 R CA -1.610 54.647 56.100 0.261 0.000 0.929 246 R CB 1.581 32.061 30.300 0.299 0.000 1.073 246 R HN 0.171 nan 8.270 nan 0.000 0.464 247 P HA 0.039 nan 4.420 nan 0.000 0.272 247 P C -0.868 176.487 177.300 0.091 0.000 1.230 247 P CA -0.211 63.028 63.100 0.231 0.000 0.788 247 P CB 0.686 32.463 31.700 0.129 0.000 0.949 248 A N 2.483 125.334 122.820 0.052 0.000 2.483 248 A HA 0.146 4.443 4.320 -0.038 0.000 0.238 248 A C 0.496 178.062 177.584 -0.031 0.000 1.070 248 A CA 0.091 52.110 52.037 -0.031 0.000 0.770 248 A CB -0.289 18.680 19.000 -0.052 0.000 1.008 248 A HN 0.469 nan 8.150 nan 0.000 0.497 249 Q N 1.155 120.925 119.800 -0.049 0.000 2.241 249 Q HA 0.504 4.821 4.340 -0.038 0.000 0.262 249 Q C -2.418 173.556 176.000 -0.043 0.000 1.014 249 Q CA -2.013 53.772 55.803 -0.030 0.000 0.885 249 Q CB 0.730 29.465 28.738 -0.005 0.000 1.311 249 Q HN 0.632 nan 8.270 nan 0.000 0.461 250 P HA 0.030 nan 4.420 nan 0.000 0.271 250 P C 0.442 177.723 177.300 -0.033 0.000 1.216 250 P CA -0.236 62.844 63.100 -0.034 0.000 0.771 250 P CB 0.867 32.553 31.700 -0.023 0.000 0.864 251 L N 3.462 124.654 121.223 -0.051 0.000 2.275 251 L HA -0.035 4.282 4.340 -0.038 0.000 0.215 251 L C 0.894 177.759 176.870 -0.007 0.000 1.119 251 L CA 1.135 55.944 54.840 -0.052 0.000 0.790 251 L CB -1.035 40.974 42.059 -0.083 0.000 0.919 251 L HN 0.447 nan 8.230 nan 0.000 0.443 252 K N 1.907 122.305 120.400 -0.004 0.000 3.490 252 K HA -0.270 4.027 4.320 -0.038 0.000 0.273 252 K C -0.251 176.362 176.600 0.022 0.000 0.916 252 K CA 0.646 56.939 56.287 0.011 0.000 0.718 252 K CB -1.765 30.747 32.500 0.020 0.000 1.477 252 K HN 0.655 nan 8.250 nan 0.000 0.452 253 N N -1.016 117.694 118.700 0.018 0.000 2.815 253 N HA -0.167 4.550 4.740 -0.038 0.000 0.248 253 N C -0.638 174.897 175.510 0.041 0.000 1.110 253 N CA 1.193 54.259 53.050 0.026 0.000 0.699 253 N CB -0.630 37.874 38.487 0.028 0.000 1.040 253 N HN 0.518 nan 8.380 nan 0.000 0.555 254 R N 0.559 121.084 120.500 0.042 0.000 2.803 254 R HA 0.417 4.734 4.340 -0.038 0.000 0.276 254 R C 0.079 176.409 176.300 0.051 0.000 0.978 254 R CA -0.704 55.438 56.100 0.070 0.000 0.939 254 R CB 1.728 32.093 30.300 0.109 0.000 1.179 254 R HN 0.272 nan 8.270 nan 0.000 0.472 255 Q N 1.741 121.585 119.800 0.073 0.000 2.342 255 Q HA 0.522 4.839 4.340 -0.038 0.000 0.267 255 Q C -0.929 175.132 176.000 0.102 0.000 1.038 255 Q CA -0.742 55.096 55.803 0.059 0.000 0.832 255 Q CB 1.786 30.554 28.738 0.050 0.000 1.323 255 Q HN 0.474 nan 8.270 nan 0.000 0.448 256 I N 2.326 122.943 120.570 0.079 0.000 2.342 256 I HA 0.284 4.432 4.170 -0.038 0.000 0.291 256 I C -0.098 176.115 176.117 0.159 0.000 1.010 256 I CA -0.595 60.792 61.300 0.145 0.000 1.308 256 I CB 1.087 39.113 38.000 0.044 0.000 1.400 256 I HN 0.503 nan 8.210 nan 0.000 0.488 257 K N 5.154 125.677 120.400 0.205 0.000 2.130 257 K HA 0.762 5.059 4.320 -0.038 0.000 0.268 257 K C -0.612 176.093 176.600 0.174 0.000 0.983 257 K CA -0.698 55.671 56.287 0.137 0.000 0.893 257 K CB 2.011 34.568 32.500 0.095 0.000 1.066 257 K HN 0.666 nan 8.250 nan 0.000 0.450 258 A N 0.848 123.684 122.820 0.027 0.000 2.337 258 A HA 0.259 4.556 4.320 -0.038 0.000 0.329 258 A C 0.630 178.054 177.584 -0.267 0.000 1.146 258 A CA -0.659 51.249 52.037 -0.215 0.000 0.800 258 A CB 0.954 19.632 19.000 -0.537 0.000 1.220 258 A HN 0.760 nan 8.150 nan 0.000 0.472 259 S N 0.785 116.241 115.700 -0.406 0.000 2.650 259 S HA 0.375 4.822 4.470 -0.038 0.000 0.219 259 S C 0.134 174.809 174.600 0.125 0.000 0.960 259 S CA 0.358 58.378 58.200 -0.300 0.000 0.925 259 S CB -0.987 61.661 63.200 -0.919 0.000 0.775 259 S HN 1.240 nan 8.310 nan 0.000 0.525 260 F N 0.000 119.954 119.950 0.006 0.000 2.286 260 F HA 0.000 4.504 4.527 -0.038 0.000 0.279 260 F CA 0.000 57.903 58.000 -0.161 0.000 1.383 260 F CB 0.000 38.857 39.000 -0.238 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574