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 1qjp_1_A DATA FIRST_RESID 1 DATA SEQUENCE APKDNTWYTG AKLGWSQXXX XXXXXXXXXX HENKLGAGAF GGYQVNPYVG DATA SEQUENCE FEMGYDWLGR MPYXXXXXXX AYKAQGVQLT AKLGYPITDD LDIYTRLGGM DATA SEQUENCE VWRADTYSNV YGKNHDTGVS PVFAGGVEYA ITPEIATRLE YQWTNXXXXX DATA SEQUENCE XXXXXXXXXG MLSLGVSYRF G 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.453 177.584 -0.218 0.000 1.274 1 A CA 0.000 51.905 52.037 -0.221 0.000 0.836 1 A CB 0.000 18.855 19.000 -0.242 0.000 0.831 2 P HA 0.185 nan 4.420 nan 0.000 0.267 2 P C -0.448 176.754 177.300 -0.164 0.000 1.201 2 P CA 0.087 63.071 63.100 -0.192 0.000 0.775 2 P CB 0.313 31.915 31.700 -0.164 0.000 0.854 3 K N 1.513 121.837 120.400 -0.127 0.000 2.469 3 K HA 0.028 4.346 4.320 -0.002 0.000 0.274 3 K C -0.039 176.473 176.600 -0.147 0.000 0.983 3 K CA 0.039 56.256 56.287 -0.115 0.000 0.974 3 K CB -0.043 32.414 32.500 -0.072 0.000 0.913 3 K HN 0.452 nan 8.250 nan 0.000 0.493 4 D N 2.007 122.324 120.400 -0.139 0.000 2.472 4 D HA -0.079 4.559 4.640 -0.002 0.000 0.237 4 D C 0.562 176.753 176.300 -0.182 0.000 1.141 4 D CA 0.640 54.542 54.000 -0.164 0.000 0.875 4 D CB 0.152 40.894 40.800 -0.097 0.000 1.192 4 D HN 0.556 nan 8.370 nan 0.000 0.450 5 N N 0.386 118.889 118.700 -0.329 0.000 2.738 5 N HA -0.209 4.529 4.740 -0.002 0.000 0.249 5 N C -1.208 174.164 175.510 -0.229 0.000 1.047 5 N CA 1.241 54.109 53.050 -0.304 0.000 0.707 5 N CB -0.988 37.518 38.487 0.033 0.000 0.937 5 N HN 0.546 nan 8.380 nan 0.000 0.545 6 T N -4.127 110.175 114.554 -0.420 0.000 2.883 6 T HA 0.760 5.109 4.350 -0.002 0.000 0.296 6 T C -0.402 174.213 174.700 -0.143 0.000 1.117 6 T CA -0.862 61.184 62.100 -0.091 0.000 1.006 6 T CB 1.118 70.014 68.868 0.047 0.000 1.191 6 T HN 0.253 nan 8.240 nan 0.000 0.508 7 W N 0.706 122.136 121.300 0.216 0.000 2.655 7 W HA 0.741 5.399 4.660 -0.003 0.000 0.358 7 W C -0.871 175.936 176.519 0.481 0.000 1.100 7 W CA -0.659 56.850 57.345 0.274 0.000 1.195 7 W CB 1.234 30.809 29.460 0.191 0.000 1.403 7 W HN 0.936 nan 8.180 nan 0.000 0.589 8 Y N -1.561 119.091 120.300 0.588 0.000 2.638 8 Y HA 0.824 5.373 4.550 -0.002 0.000 0.335 8 Y C -0.855 175.276 175.900 0.386 0.000 1.155 8 Y CA -1.500 56.840 58.100 0.400 0.000 1.046 8 Y CB 1.686 40.245 38.460 0.165 0.000 1.303 8 Y HN 0.366 nan 8.280 nan 0.000 0.460 9 T N 0.430 115.206 114.554 0.370 0.000 2.923 9 T HA 0.795 5.143 4.350 -0.002 0.000 0.311 9 T C -0.757 173.847 174.700 -0.161 0.000 1.183 9 T CA 0.081 62.247 62.100 0.110 0.000 1.020 9 T CB 1.392 70.419 68.868 0.265 0.000 1.165 9 T HN 1.562 nan 8.240 nan 0.000 0.482 10 G N 1.011 109.413 108.800 -0.665 0.000 2.687 10 G HA2 0.843 4.802 3.960 -0.002 0.000 0.291 10 G HA3 0.843 4.802 3.960 -0.002 0.000 0.291 10 G C -1.568 172.952 174.900 -0.633 0.000 1.420 10 G CA -0.160 44.439 45.100 -0.834 0.000 0.796 10 G HN 1.065 nan 8.290 nan 0.000 0.485 11 A N -0.340 122.359 122.820 -0.203 0.000 2.556 11 A HA 0.940 5.259 4.320 -0.002 0.000 0.294 11 A C -0.733 176.980 177.584 0.215 0.000 1.091 11 A CA -0.703 51.361 52.037 0.045 0.000 0.704 11 A CB 1.953 20.985 19.000 0.053 0.000 1.300 11 A HN 0.658 nan 8.150 nan 0.000 0.406 12 K N 0.137 120.667 120.400 0.218 0.000 2.509 12 K HA 0.698 5.017 4.320 -0.002 0.000 0.266 12 K C -1.653 175.000 176.600 0.089 0.000 0.987 12 K CA -0.654 55.748 56.287 0.191 0.000 0.868 12 K CB 2.295 34.929 32.500 0.223 0.000 1.421 12 K HN 0.551 nan 8.250 nan 0.000 0.444 13 L N 0.671 121.932 121.223 0.064 0.000 2.346 13 L HA 0.668 5.007 4.340 -0.002 0.000 0.276 13 L C 0.134 177.015 176.870 0.017 0.000 1.006 13 L CA -0.776 54.067 54.840 0.006 0.000 0.817 13 L CB 2.060 44.132 42.059 0.022 0.000 1.272 13 L HN 0.804 nan 8.230 nan 0.000 0.421 14 G N 0.674 109.451 108.800 -0.039 0.000 2.605 14 G HA2 0.610 4.569 3.960 -0.002 0.000 0.296 14 G HA3 0.610 4.569 3.960 -0.002 0.000 0.296 14 G C -2.730 172.245 174.900 0.124 0.000 1.304 14 G CA -0.351 44.765 45.100 0.026 0.000 0.941 14 G HN 0.555 nan 8.290 nan 0.000 0.475 15 W N 0.755 122.025 121.300 -0.050 0.000 3.259 15 W HA 0.717 5.375 4.660 -0.003 0.000 0.331 15 W C -0.925 175.596 176.519 0.003 0.000 1.144 15 W CA -1.198 56.131 57.345 -0.026 0.000 1.227 15 W CB 1.911 31.369 29.460 -0.004 0.000 1.371 15 W HN 0.756 nan 8.180 nan 0.000 0.491 16 S N 3.658 119.162 115.700 -0.327 0.000 2.588 16 S HA 0.682 5.150 4.470 -0.002 0.000 0.275 16 S C -1.055 173.290 174.600 -0.425 0.000 1.130 16 S CA -0.482 57.426 58.200 -0.487 0.000 0.855 16 S CB 1.645 64.723 63.200 -0.204 0.000 1.116 16 S HN 0.608 nan 8.310 nan 0.000 0.472 32 E N 0.207 120.640 120.200 0.389 0.000 2.432 32 E HA 0.350 4.699 4.350 -0.002 0.000 0.272 32 E C -1.456 175.301 176.600 0.261 0.000 0.937 32 E CA -0.803 55.726 56.400 0.216 0.000 0.812 32 E CB 0.996 30.738 29.700 0.071 0.000 1.377 32 E HN 0.435 nan 8.360 nan 0.000 0.399 33 N N 2.631 121.507 118.700 0.294 0.000 2.314 33 N HA 0.430 5.169 4.740 -0.002 0.000 0.304 33 N C -1.020 174.634 175.510 0.240 0.000 1.073 33 N CA -0.576 52.665 53.050 0.319 0.000 0.822 33 N CB 1.886 40.612 38.487 0.398 0.000 1.280 33 N HN 0.217 nan 8.380 nan 0.000 0.489 34 K N 1.666 122.212 120.400 0.242 0.000 2.324 34 K HA 0.617 4.935 4.320 -0.002 0.000 0.253 34 K C -0.841 175.895 176.600 0.227 0.000 0.932 34 K CA -0.490 55.909 56.287 0.187 0.000 0.799 34 K CB 2.193 34.762 32.500 0.115 0.000 1.154 34 K HN 0.288 nan 8.250 nan 0.000 0.425 35 L N 0.896 122.204 121.223 0.141 0.000 2.371 35 L HA 0.784 5.123 4.340 -0.002 0.000 0.262 35 L C 0.116 176.864 176.870 -0.202 0.000 1.006 35 L CA -0.650 54.219 54.840 0.049 0.000 0.818 35 L CB 2.397 44.492 42.059 0.060 0.000 1.354 35 L HN 0.909 nan 8.230 nan 0.000 0.415 36 G N 0.478 109.006 108.800 -0.454 0.000 2.500 36 G HA2 0.794 4.753 3.960 -0.002 0.000 0.299 36 G HA3 0.794 4.753 3.960 -0.002 0.000 0.299 36 G C -2.139 172.218 174.900 -0.905 0.000 1.242 36 G CA 0.245 44.557 45.100 -1.314 0.000 0.859 36 G HN 0.884 nan 8.290 nan 0.000 0.481 37 A N -2.244 119.833 122.820 -1.239 0.000 2.568 37 A HA 1.057 5.375 4.320 -0.002 0.000 0.291 37 A C -0.164 177.237 177.584 -0.305 0.000 1.159 37 A CA 0.308 52.071 52.037 -0.458 0.000 0.679 37 A CB 1.389 20.328 19.000 -0.103 0.000 1.285 37 A HN 2.452 nan 8.150 nan 0.000 0.428 38 G N -1.900 106.906 108.800 0.010 0.000 2.608 38 G HA2 0.833 4.792 3.960 -0.002 0.000 0.291 38 G HA3 0.833 4.792 3.960 -0.002 0.000 0.291 38 G C -1.016 174.035 174.900 0.251 0.000 1.425 38 G CA 0.319 45.505 45.100 0.144 0.000 0.787 38 G HN 2.072 nan 8.290 nan 0.000 0.484 39 A N -0.782 122.230 122.820 0.320 0.000 2.498 39 A HA 0.986 5.304 4.320 -0.002 0.000 0.298 39 A C -1.144 176.644 177.584 0.340 0.000 1.075 39 A CA -0.701 51.484 52.037 0.246 0.000 0.714 39 A CB 1.395 20.514 19.000 0.199 0.000 1.299 39 A HN 2.031 nan 8.150 nan 0.000 0.407 40 F N -0.888 119.165 119.950 0.171 0.000 2.645 40 F HA 0.887 5.412 4.527 -0.003 0.000 0.310 40 F C -0.051 175.838 175.800 0.149 0.000 1.102 40 F CA -0.593 57.501 58.000 0.157 0.000 0.952 40 F CB 1.425 40.516 39.000 0.152 0.000 1.326 40 F HN 0.946 nan 8.300 nan 0.000 0.456 41 G N -0.330 108.627 108.800 0.261 0.000 2.667 41 G HA2 0.700 4.659 3.960 -0.002 0.000 0.298 41 G HA3 0.700 4.659 3.960 -0.002 0.000 0.298 41 G C -1.421 173.484 174.900 0.008 0.000 1.377 41 G CA -0.656 44.508 45.100 0.108 0.000 0.964 41 G HN 1.282 nan 8.290 nan 0.000 0.493 42 G N -1.219 107.319 108.800 -0.436 0.000 2.684 42 G HA2 0.586 4.544 3.960 -0.002 0.000 0.290 42 G HA3 0.586 4.544 3.960 -0.002 0.000 0.290 42 G C -2.332 172.294 174.900 -0.457 0.000 1.425 42 G CA -0.743 44.009 45.100 -0.580 0.000 0.822 42 G HN 0.894 nan 8.290 nan 0.000 0.482 43 Y N 0.380 120.443 120.300 -0.395 0.000 2.346 43 Y HA 0.678 5.226 4.550 -0.002 0.000 0.332 43 Y C -0.362 175.435 175.900 -0.171 0.000 0.985 43 Y CA -0.969 56.788 58.100 -0.571 0.000 1.112 43 Y CB 2.419 40.300 38.460 -0.966 0.000 1.170 43 Y HN 0.550 nan 8.280 nan 0.000 0.447 44 Q N 3.760 123.194 119.800 -0.610 0.000 2.257 44 Q HA 0.465 4.804 4.340 -0.002 0.000 0.255 44 Q C -0.538 175.065 176.000 -0.662 0.000 0.920 44 Q CA -0.190 55.370 55.803 -0.405 0.000 0.927 44 Q CB 1.843 30.447 28.738 -0.224 0.000 1.229 44 Q HN 0.758 nan 8.270 nan 0.000 0.433 45 V N 3.040 122.760 119.914 -0.323 0.000 2.374 45 V HA 0.123 4.241 4.120 -0.002 0.000 0.241 45 V C 0.215 176.232 176.094 -0.128 0.000 1.034 45 V CA 1.461 63.666 62.300 -0.158 0.000 1.037 45 V CB -0.501 31.358 31.823 0.061 0.000 0.682 45 V HN 0.945 nan 8.190 nan 0.000 0.463 46 N N -2.085 116.543 118.700 -0.120 0.000 3.039 46 N HA 0.343 5.082 4.740 -0.002 0.000 0.257 46 N C -2.831 172.553 175.510 -0.211 0.000 1.497 46 N CA -1.524 51.460 53.050 -0.111 0.000 0.861 46 N CB 0.640 39.127 38.487 -0.000 0.000 1.479 46 N HN -0.253 nan 8.380 nan 0.000 0.547 47 P HA -0.031 nan 4.420 nan 0.000 0.223 47 P C -0.067 176.828 177.300 -0.674 0.000 1.144 47 P CA 1.352 64.088 63.100 -0.605 0.000 0.783 47 P CB -0.126 31.064 31.700 -0.850 0.000 0.771 48 Y N -2.864 117.405 120.300 -0.051 0.000 2.444 48 Y HA 0.240 4.788 4.550 -0.003 0.000 0.252 48 Y C 0.786 176.650 175.900 -0.059 0.000 1.091 48 Y CA -0.172 57.917 58.100 -0.019 0.000 1.276 48 Y CB 0.418 38.895 38.460 0.028 0.000 1.170 48 Y HN -0.351 nan 8.280 nan 0.000 0.517 49 V N 0.225 120.134 119.914 -0.007 0.000 2.577 49 V HA 0.861 4.979 4.120 -0.002 0.000 0.303 49 V C 0.113 176.039 176.094 -0.280 0.000 1.042 49 V CA -0.682 61.529 62.300 -0.147 0.000 0.872 49 V CB 1.342 33.098 31.823 -0.112 0.000 0.998 49 V HN 0.230 nan 8.190 nan 0.000 0.423 50 G N 2.577 111.122 108.800 -0.426 0.000 2.725 50 G HA2 0.830 4.789 3.960 -0.002 0.000 0.288 50 G HA3 0.830 4.789 3.960 -0.002 0.000 0.288 50 G C -1.963 172.512 174.900 -0.708 0.000 1.399 50 G CA -0.541 44.326 45.100 -0.388 0.000 0.859 50 G HN 0.333 nan 8.290 nan 0.000 0.479 51 F N -0.376 119.620 119.950 0.076 0.000 2.551 51 F HA 0.643 5.168 4.527 -0.002 0.000 0.316 51 F C 0.250 176.085 175.800 0.058 0.000 1.089 51 F CA -0.651 57.387 58.000 0.064 0.000 0.915 51 F CB 2.760 41.795 39.000 0.058 0.000 1.186 51 F HN 0.339 nan 8.300 nan 0.000 0.456 52 E N 2.227 122.566 120.200 0.231 0.000 2.367 52 E HA 0.549 4.898 4.350 -0.002 0.000 0.273 52 E C -1.435 175.266 176.600 0.169 0.000 0.903 52 E CA -1.105 55.400 56.400 0.174 0.000 0.764 52 E CB 3.521 33.311 29.700 0.150 0.000 1.252 52 E HN 0.605 nan 8.360 nan 0.000 0.446 53 M N 1.420 121.129 119.600 0.183 0.000 2.321 53 M HA 0.614 5.093 4.480 -0.002 0.000 0.315 53 M C -1.074 175.359 176.300 0.221 0.000 1.052 53 M CA -0.301 55.101 55.300 0.170 0.000 0.936 53 M CB 1.652 34.342 32.600 0.150 0.000 1.639 53 M HN 0.636 nan 8.290 nan 0.000 0.433 54 G N 2.602 111.525 108.800 0.205 0.000 2.574 54 G HA2 0.616 4.575 3.960 -0.002 0.000 0.299 54 G HA3 0.616 4.575 3.960 -0.002 0.000 0.299 54 G C -2.710 172.353 174.900 0.272 0.000 1.298 54 G CA -0.372 44.884 45.100 0.260 0.000 0.952 54 G HN 0.708 nan 8.290 nan 0.000 0.477 55 Y N 0.871 121.274 120.300 0.172 0.000 2.373 55 Y HA 0.587 5.135 4.550 -0.002 0.000 0.336 55 Y C -1.217 174.793 175.900 0.183 0.000 0.979 55 Y CA -0.995 57.204 58.100 0.164 0.000 1.080 55 Y CB 2.013 40.569 38.460 0.160 0.000 1.190 55 Y HN 0.480 nan 8.280 nan 0.000 0.446 56 D N 5.730 125.781 120.400 -0.582 0.000 2.645 56 D HA 0.309 4.948 4.640 -0.002 0.000 0.228 56 D C -1.296 174.694 176.300 -0.518 0.000 1.148 56 D CA -0.220 53.512 54.000 -0.446 0.000 0.860 56 D CB 2.275 42.955 40.800 -0.199 0.000 1.548 56 D HN 0.681 nan 8.370 nan 0.000 0.460 57 W N 0.737 121.834 121.300 -0.338 0.000 2.962 57 W HA 0.741 5.399 4.660 -0.002 0.000 0.341 57 W C -2.166 174.336 176.519 -0.028 0.000 1.155 57 W CA -0.973 56.278 57.345 -0.157 0.000 1.165 57 W CB 0.893 30.330 29.460 -0.039 0.000 1.435 57 W HN 0.180 nan 8.180 nan 0.000 0.546 58 L N 2.013 123.378 121.223 0.237 0.000 2.431 58 L HA 0.781 5.120 4.340 -0.002 0.000 0.266 58 L C 0.100 177.190 176.870 0.367 0.000 0.978 58 L CA -0.665 54.237 54.840 0.104 0.000 0.822 58 L CB 2.398 44.479 42.059 0.037 0.000 1.310 58 L HN 0.727 nan 8.230 nan 0.000 0.409 59 G N 1.122 110.137 108.800 0.358 0.000 2.524 59 G HA2 0.613 4.571 3.960 -0.002 0.000 0.310 59 G HA3 0.613 4.571 3.960 -0.002 0.000 0.310 59 G C -1.484 173.565 174.900 0.249 0.000 1.279 59 G CA -0.683 44.646 45.100 0.383 0.000 0.974 59 G HN 0.502 nan 8.290 nan 0.000 0.484 60 R N 1.537 122.166 120.500 0.215 0.000 2.389 60 R HA 0.352 4.691 4.340 -0.002 0.000 0.295 60 R C 0.387 176.756 176.300 0.116 0.000 1.075 60 R CA -0.341 55.844 56.100 0.142 0.000 1.005 60 R CB 0.439 30.790 30.300 0.085 0.000 0.987 60 R HN 0.305 nan 8.270 nan 0.000 0.452 61 M N 4.897 124.561 119.600 0.106 0.000 2.314 61 M HA 0.325 4.804 4.480 -0.002 0.000 0.342 61 M C -1.919 174.402 176.300 0.035 0.000 1.171 61 M CA -2.623 52.733 55.300 0.094 0.000 1.098 61 M CB 0.795 33.469 32.600 0.124 0.000 1.559 61 M HN 0.442 nan 8.290 nan 0.000 0.459 62 P HA 0.117 nan 4.420 nan 0.000 0.266 62 P C -0.920 176.393 177.300 0.022 0.000 1.195 62 P CA 0.262 63.331 63.100 -0.051 0.000 0.768 62 P CB 0.054 31.798 31.700 0.072 0.000 0.838 72 Y N 1.342 121.707 120.300 0.108 0.000 2.326 72 Y HA 0.680 5.229 4.550 -0.002 0.000 0.331 72 Y C 0.199 176.179 175.900 0.134 0.000 0.962 72 Y CA -0.665 57.503 58.100 0.114 0.000 1.167 72 Y CB 2.087 40.596 38.460 0.082 0.000 1.148 72 Y HN 0.676 nan 8.280 nan 0.000 0.463 73 K N 2.302 122.830 120.400 0.214 0.000 2.464 73 K HA 0.936 5.255 4.320 -0.002 0.000 0.253 73 K C -1.695 175.027 176.600 0.202 0.000 0.933 73 K CA -0.697 55.724 56.287 0.224 0.000 0.801 73 K CB 1.774 34.379 32.500 0.175 0.000 1.271 73 K HN 0.688 nan 8.250 nan 0.000 0.430 74 A N 3.274 126.229 122.820 0.226 0.000 2.435 74 A HA 0.599 4.917 4.320 -0.002 0.000 0.304 74 A C -1.520 176.195 177.584 0.220 0.000 1.064 74 A CA -0.669 51.487 52.037 0.199 0.000 0.727 74 A CB 1.757 20.829 19.000 0.120 0.000 1.284 74 A HN 0.718 nan 8.150 nan 0.000 0.415 75 Q N -0.306 119.628 119.800 0.222 0.000 2.389 75 Q HA 0.666 5.004 4.340 -0.002 0.000 0.277 75 Q C -0.474 175.640 176.000 0.190 0.000 1.082 75 Q CA -0.813 55.098 55.803 0.179 0.000 0.810 75 Q CB 2.880 31.788 28.738 0.282 0.000 1.374 75 Q HN 1.118 nan 8.270 nan 0.000 0.422 76 G N 0.176 109.022 108.800 0.076 0.000 2.733 76 G HA2 0.591 4.550 3.960 -0.002 0.000 0.297 76 G HA3 0.591 4.550 3.960 -0.002 0.000 0.297 76 G C -1.617 173.377 174.900 0.156 0.000 1.422 76 G CA -0.343 44.855 45.100 0.162 0.000 0.942 76 G HN 0.322 nan 8.290 nan 0.000 0.510 77 V N 1.522 121.557 119.914 0.202 0.000 2.604 77 V HA 0.702 4.821 4.120 -0.002 0.000 0.305 77 V C -0.147 176.026 176.094 0.132 0.000 1.043 77 V CA -0.631 61.794 62.300 0.209 0.000 0.888 77 V CB 1.393 33.345 31.823 0.215 0.000 0.995 77 V HN 1.011 nan 8.190 nan 0.000 0.429 78 Q N 3.984 123.853 119.800 0.115 0.000 2.456 78 Q HA 0.875 5.214 4.340 -0.002 0.000 0.283 78 Q C -1.852 174.191 176.000 0.071 0.000 1.084 78 Q CA -1.042 54.801 55.803 0.066 0.000 0.801 78 Q CB 3.009 31.764 28.738 0.029 0.000 1.434 78 Q HN 0.517 nan 8.270 nan 0.000 0.419 79 L N 1.507 122.756 121.223 0.043 0.000 2.439 79 L HA 0.698 5.036 4.340 -0.002 0.000 0.270 79 L C -1.461 175.438 176.870 0.047 0.000 0.972 79 L CA 0.267 55.143 54.840 0.060 0.000 0.836 79 L CB 2.339 44.426 42.059 0.046 0.000 1.255 79 L HN 0.980 nan 8.230 nan 0.000 0.404 80 T N 1.915 116.522 114.554 0.088 0.000 2.883 80 T HA 0.912 5.261 4.350 -0.002 0.000 0.301 80 T C -0.437 174.378 174.700 0.191 0.000 1.158 80 T CA -0.395 61.752 62.100 0.080 0.000 1.007 80 T CB 1.524 70.396 68.868 0.007 0.000 1.186 80 T HN 0.873 nan 8.240 nan 0.000 0.499 81 A N 1.548 124.478 122.820 0.183 0.000 2.327 81 A HA 0.684 5.003 4.320 -0.002 0.000 0.283 81 A C 0.078 177.655 177.584 -0.012 0.000 1.127 81 A CA -0.721 51.394 52.037 0.131 0.000 0.810 81 A CB 0.463 19.575 19.000 0.186 0.000 1.066 81 A HN 0.928 nan 8.150 nan 0.000 0.492 82 K N 2.694 123.009 120.400 -0.141 0.000 2.483 82 K HA 0.567 4.885 4.320 -0.002 0.000 0.256 82 K C -1.870 174.684 176.600 -0.076 0.000 0.961 82 K CA -0.461 55.783 56.287 -0.070 0.000 0.873 82 K CB 0.602 33.037 32.500 -0.108 0.000 1.107 82 K HN 0.536 nan 8.250 nan 0.000 0.432 83 L N 2.868 124.115 121.223 0.041 0.000 2.322 83 L HA 0.705 5.043 4.340 -0.002 0.000 0.281 83 L C 0.305 177.273 176.870 0.164 0.000 1.014 83 L CA -0.247 54.638 54.840 0.076 0.000 0.815 83 L CB 2.025 44.134 42.059 0.084 0.000 1.247 83 L HN 0.799 nan 8.230 nan 0.000 0.421 84 G N 0.894 109.811 108.800 0.195 0.000 2.708 84 G HA2 0.617 4.575 3.960 -0.002 0.000 0.289 84 G HA3 0.617 4.575 3.960 -0.002 0.000 0.289 84 G C -2.463 172.666 174.900 0.382 0.000 1.416 84 G CA -0.392 44.862 45.100 0.256 0.000 0.829 84 G HN 0.336 nan 8.290 nan 0.000 0.480 85 Y N 0.435 120.840 120.300 0.174 0.000 2.552 85 Y HA 0.640 5.189 4.550 -0.003 0.000 0.337 85 Y C -2.661 173.309 175.900 0.117 0.000 1.094 85 Y CA -2.354 55.870 58.100 0.206 0.000 1.028 85 Y CB 2.941 41.526 38.460 0.209 0.000 1.321 85 Y HN 0.444 nan 8.280 nan 0.000 0.456 86 P HA 0.164 nan 4.420 nan 0.000 0.282 86 P C 0.328 177.615 177.300 -0.022 0.000 1.274 86 P CA 0.086 63.088 63.100 -0.163 0.000 0.770 86 P CB 1.087 32.619 31.700 -0.280 0.000 0.867 87 I N 1.689 122.319 120.570 0.099 0.000 2.480 87 I HA -0.000 4.168 4.170 -0.002 0.000 0.251 87 I C 1.509 177.663 176.117 0.062 0.000 1.124 87 I CA 1.499 62.877 61.300 0.129 0.000 1.444 87 I CB -0.929 37.128 38.000 0.095 0.000 1.098 87 I HN 0.391 nan 8.210 nan 0.000 0.428 88 T N -3.958 110.614 114.554 0.030 0.000 2.778 88 T HA 0.314 4.662 4.350 -0.002 0.000 0.293 88 T C 0.511 175.210 174.700 -0.001 0.000 1.144 88 T CA -0.609 61.500 62.100 0.016 0.000 1.010 88 T CB 1.947 70.829 68.868 0.024 0.000 1.325 88 T HN -0.159 nan 8.240 nan 0.000 0.515 89 D N 0.323 120.723 120.400 0.001 0.000 2.178 89 D HA -0.036 4.603 4.640 -0.002 0.000 0.201 89 D C 1.085 177.389 176.300 0.007 0.000 0.980 89 D CA 1.200 55.192 54.000 -0.013 0.000 0.842 89 D CB -0.036 40.760 40.800 -0.007 0.000 0.948 89 D HN 0.530 nan 8.370 nan 0.000 0.472 90 D N -0.535 119.905 120.400 0.067 0.000 2.355 90 D HA 0.082 4.721 4.640 -0.002 0.000 0.206 90 D C 0.582 177.006 176.300 0.206 0.000 1.010 90 D CA -0.008 54.079 54.000 0.145 0.000 0.875 90 D CB 1.137 42.127 40.800 0.316 0.000 0.966 90 D HN 0.146 nan 8.370 nan 0.000 0.512 91 L N 1.604 122.907 121.223 0.133 0.000 2.313 91 L HA 0.281 4.620 4.340 -0.002 0.000 0.283 91 L C -0.926 175.994 176.870 0.083 0.000 1.013 91 L CA -0.400 54.512 54.840 0.120 0.000 0.816 91 L CB 1.806 43.899 42.059 0.058 0.000 1.236 91 L HN -0.284 nan 8.230 nan 0.000 0.419 92 D N 3.653 124.116 120.400 0.104 0.000 2.252 92 D HA 0.416 5.054 4.640 -0.002 0.000 0.245 92 D C -0.408 175.994 176.300 0.171 0.000 1.009 92 D CA -0.224 53.847 54.000 0.119 0.000 0.870 92 D CB 2.943 43.806 40.800 0.106 0.000 1.251 92 D HN 0.221 nan 8.370 nan 0.000 0.460 93 I N 2.676 123.352 120.570 0.178 0.000 2.437 93 I HA 0.440 4.609 4.170 -0.002 0.000 0.298 93 I C -1.328 174.912 176.117 0.205 0.000 0.984 93 I CA -0.608 60.770 61.300 0.130 0.000 1.214 93 I CB 0.972 39.026 38.000 0.090 0.000 1.365 93 I HN 0.431 nan 8.210 nan 0.000 0.469 94 Y N 3.553 123.898 120.300 0.075 0.000 2.638 94 Y HA 0.644 5.192 4.550 -0.002 0.000 0.335 94 Y C -1.118 174.826 175.900 0.072 0.000 1.155 94 Y CA -1.008 57.131 58.100 0.065 0.000 1.046 94 Y CB 1.279 39.755 38.460 0.027 0.000 1.303 94 Y HN 0.518 nan 8.280 nan 0.000 0.460 95 T N 1.700 116.405 114.554 0.251 0.000 2.907 95 T HA 0.721 5.070 4.350 -0.002 0.000 0.292 95 T C -1.335 173.516 174.700 0.252 0.000 1.043 95 T CA -0.877 61.333 62.100 0.183 0.000 1.003 95 T CB 1.079 70.031 68.868 0.139 0.000 1.084 95 T HN 0.801 nan 8.240 nan 0.000 0.483 96 R N 2.416 123.015 120.500 0.165 0.000 2.686 96 R HA 0.781 5.120 4.340 -0.002 0.000 0.286 96 R C -1.100 175.199 176.300 -0.001 0.000 0.969 96 R CA -0.947 55.204 56.100 0.084 0.000 0.898 96 R CB 1.885 32.221 30.300 0.061 0.000 1.183 96 R HN 0.644 nan 8.270 nan 0.000 0.456 97 L N -1.589 119.625 121.223 -0.015 0.000 2.482 97 L HA 0.975 5.314 4.340 -0.002 0.000 0.263 97 L C -0.458 176.331 176.870 -0.135 0.000 0.957 97 L CA -0.541 54.230 54.840 -0.114 0.000 0.836 97 L CB 2.471 44.581 42.059 0.085 0.000 1.324 97 L HN 0.787 nan 8.230 nan 0.000 0.406 98 G N 1.126 109.744 108.800 -0.303 0.000 2.485 98 G HA2 0.572 4.531 3.960 -0.002 0.000 0.182 98 G HA3 0.572 4.531 3.960 -0.002 0.000 0.182 98 G C -1.174 173.583 174.900 -0.238 0.000 1.172 98 G CA -0.109 44.886 45.100 -0.176 0.000 0.996 98 G HN 1.030 nan 8.290 nan 0.000 0.496 99 G N -0.791 107.932 108.800 -0.129 0.000 2.574 99 G HA2 0.705 4.663 3.960 -0.002 0.000 0.299 99 G HA3 0.705 4.663 3.960 -0.002 0.000 0.299 99 G C -1.064 173.811 174.900 -0.041 0.000 1.298 99 G CA -0.436 44.606 45.100 -0.096 0.000 0.952 99 G HN 0.856 nan 8.290 nan 0.000 0.477 100 M N 1.435 121.037 119.600 0.004 0.000 2.386 100 M HA 0.555 5.034 4.480 -0.002 0.000 0.293 100 M C -1.015 175.361 176.300 0.127 0.000 1.120 100 M CA -0.995 54.348 55.300 0.072 0.000 0.909 100 M CB 2.322 34.976 32.600 0.090 0.000 1.661 100 M HN 0.603 nan 8.290 nan 0.000 0.452 101 V N 3.707 123.681 119.914 0.100 0.000 2.370 101 V HA 0.735 4.854 4.120 -0.002 0.000 0.279 101 V C -0.987 175.178 176.094 0.118 0.000 1.029 101 V CA -0.266 62.047 62.300 0.023 0.000 0.870 101 V CB 0.703 32.519 31.823 -0.012 0.000 0.984 101 V HN 0.919 nan 8.190 nan 0.000 0.451 102 W N 3.974 125.301 121.300 0.046 0.000 2.820 102 W HA 0.832 5.491 4.660 -0.002 0.000 0.350 102 W C -0.897 175.669 176.519 0.078 0.000 1.116 102 W CA -1.167 56.213 57.345 0.059 0.000 1.146 102 W CB 2.025 31.509 29.460 0.040 0.000 1.433 102 W HN 0.770 nan 8.180 nan 0.000 0.561 103 R N 1.167 121.952 120.500 0.475 0.000 2.564 103 R HA 0.612 4.950 4.340 -0.002 0.000 0.284 103 R C -1.710 174.867 176.300 0.461 0.000 1.031 103 R CA -0.415 55.911 56.100 0.377 0.000 0.904 103 R CB 1.948 32.372 30.300 0.208 0.000 1.199 103 R HN 0.697 nan 8.270 nan 0.000 0.443 104 A N 3.714 126.817 122.820 0.471 0.000 2.319 104 A HA 0.465 4.784 4.320 -0.002 0.000 0.310 104 A C -1.451 176.259 177.584 0.210 0.000 1.152 104 A CA -0.742 51.477 52.037 0.302 0.000 0.783 104 A CB 1.300 20.461 19.000 0.268 0.000 1.184 104 A HN 0.793 nan 8.150 nan 0.000 0.474 105 D N 1.122 121.598 120.400 0.126 0.000 2.192 105 D HA 0.646 5.284 4.640 -0.002 0.000 0.246 105 D C -0.119 176.127 176.300 -0.090 0.000 1.042 105 D CA 0.280 54.316 54.000 0.061 0.000 0.847 105 D CB 1.838 42.676 40.800 0.064 0.000 1.186 105 D HN 0.396 nan 8.370 nan 0.000 0.461 106 T N 1.245 115.696 114.554 -0.172 0.000 2.930 106 T HA 0.447 4.796 4.350 -0.002 0.000 0.290 106 T C -1.425 173.176 174.700 -0.166 0.000 1.052 106 T CA -0.470 61.377 62.100 -0.422 0.000 1.017 106 T CB 0.847 69.432 68.868 -0.472 0.000 1.137 106 T HN 0.225 nan 8.240 nan 0.000 0.511 107 Y N 1.152 121.329 120.300 -0.204 0.000 2.344 107 Y HA 0.507 5.056 4.550 -0.002 0.000 0.328 107 Y C 0.034 175.962 175.900 0.046 0.000 1.067 107 Y CA -0.483 57.602 58.100 -0.025 0.000 1.247 107 Y CB 1.643 40.118 38.460 0.025 0.000 1.113 107 Y HN 0.608 nan 8.280 nan 0.000 0.465 108 S N 1.917 117.695 115.700 0.130 0.000 2.681 108 S HA 0.389 4.857 4.470 -0.002 0.000 0.299 108 S C 0.425 175.119 174.600 0.157 0.000 1.113 108 S CA -0.599 57.681 58.200 0.134 0.000 1.013 108 S CB 0.827 64.054 63.200 0.045 0.000 1.076 108 S HN 0.732 nan 8.310 nan 0.000 0.534 109 N N 1.132 119.912 118.700 0.132 0.000 2.325 109 N HA 0.107 4.846 4.740 -0.002 0.000 0.182 109 N C 1.202 176.787 175.510 0.124 0.000 1.088 109 N CA 0.459 53.587 53.050 0.130 0.000 0.879 109 N CB 0.001 38.549 38.487 0.102 0.000 0.983 109 N HN 0.321 nan 8.380 nan 0.000 0.471 110 V N -0.523 119.477 119.914 0.142 0.000 2.436 110 V HA 0.010 4.129 4.120 -0.002 0.000 0.240 110 V C 0.927 177.240 176.094 0.365 0.000 1.040 110 V CA 0.959 63.398 62.300 0.231 0.000 1.052 110 V CB -0.443 31.515 31.823 0.224 0.000 0.707 110 V HN 0.104 nan 8.190 nan 0.000 0.469 111 Y N 1.198 121.507 120.300 0.015 0.000 2.457 111 Y HA 0.571 5.120 4.550 -0.002 0.000 0.263 111 Y C 1.491 177.369 175.900 -0.035 0.000 1.164 111 Y CA -0.258 57.838 58.100 -0.006 0.000 1.274 111 Y CB -0.460 37.998 38.460 -0.003 0.000 1.097 111 Y HN 0.371 nan 8.280 nan 0.000 0.523 112 G N 0.978 109.834 108.800 0.092 0.000 2.645 112 G HA2 -0.282 3.676 3.960 -0.002 0.000 0.239 112 G HA3 -0.282 3.676 3.960 -0.002 0.000 0.239 112 G C -0.244 174.546 174.900 -0.183 0.000 1.331 112 G CA -0.663 44.406 45.100 -0.053 0.000 0.890 112 G HN 0.234 nan 8.290 nan 0.000 0.572 113 K N 0.532 120.729 120.400 -0.339 0.000 2.258 113 K HA 0.503 4.821 4.320 -0.002 0.000 0.264 113 K C 0.197 176.714 176.600 -0.138 0.000 1.007 113 K CA -0.106 55.949 56.287 -0.386 0.000 0.941 113 K CB 0.733 33.012 32.500 -0.368 0.000 0.966 113 K HN 0.613 nan 8.250 nan 0.000 0.480 114 N N 0.745 119.391 118.700 -0.088 0.000 2.708 114 N HA 0.316 5.054 4.740 -0.002 0.000 0.257 114 N C -1.929 173.635 175.510 0.090 0.000 1.373 114 N CA -0.637 52.417 53.050 0.008 0.000 0.843 114 N CB 1.465 39.950 38.487 -0.004 0.000 1.503 114 N HN 0.765 nan 8.380 nan 0.000 0.504 115 H N -1.143 117.913 119.070 -0.022 0.000 3.037 115 H HA 0.544 5.099 4.556 -0.003 0.000 0.336 115 H C -1.838 173.511 175.328 0.034 0.000 1.323 115 H CA -0.607 55.447 56.048 0.010 0.000 1.159 115 H CB 1.591 31.360 29.762 0.010 0.000 1.882 115 H HN 0.478 nan 8.280 nan 0.000 0.535 116 D N 0.959 121.378 120.400 0.032 0.000 2.732 116 D HA 0.436 5.075 4.640 -0.002 0.000 0.229 116 D C -0.821 175.490 176.300 0.018 0.000 1.152 116 D CA 0.070 54.059 54.000 -0.019 0.000 0.854 116 D CB 2.667 43.569 40.800 0.169 0.000 1.590 116 D HN 0.873 nan 8.370 nan 0.000 0.468 117 T N -0.547 113.821 114.554 -0.310 0.000 2.916 117 T HA 0.931 5.280 4.350 -0.002 0.000 0.292 117 T C 0.092 174.088 174.700 -1.174 0.000 1.055 117 T CA -0.674 61.010 62.100 -0.693 0.000 1.009 117 T CB 1.866 70.540 68.868 -0.324 0.000 1.118 117 T HN 0.503 nan 8.240 nan 0.000 0.497 118 G N -0.130 107.612 108.800 -1.763 0.000 2.559 118 G HA2 0.576 4.534 3.960 -0.002 0.000 0.291 118 G HA3 0.576 4.534 3.960 -0.002 0.000 0.291 118 G C -1.990 172.394 174.900 -0.861 0.000 1.424 118 G CA -0.658 43.717 45.100 -1.208 0.000 0.786 118 G HN 0.959 nan 8.290 nan 0.000 0.485 119 V N 0.129 119.901 119.914 -0.237 0.000 2.656 119 V HA 0.858 4.977 4.120 -0.002 0.000 0.307 119 V C -0.091 176.096 176.094 0.155 0.000 1.051 119 V CA -0.547 61.734 62.300 -0.031 0.000 0.893 119 V CB 1.570 33.368 31.823 -0.042 0.000 0.999 119 V HN 1.130 nan 8.190 nan 0.000 0.426 120 S N 4.791 120.603 115.700 0.186 0.000 2.550 120 S HA 0.734 5.202 4.470 -0.002 0.000 0.270 120 S C -3.089 171.525 174.600 0.023 0.000 1.145 120 S CA -1.173 57.119 58.200 0.154 0.000 0.852 120 S CB 2.602 65.954 63.200 0.252 0.000 1.119 120 S HN 0.468 nan 8.310 nan 0.000 0.465 121 P HA 0.338 nan 4.420 nan 0.000 0.270 121 P C -1.312 175.763 177.300 -0.376 0.000 1.223 121 P CA -0.396 62.567 63.100 -0.229 0.000 0.785 121 P CB 0.669 32.283 31.700 -0.144 0.000 0.923 122 V N 3.156 122.641 119.914 -0.714 0.000 2.808 122 V HA 0.647 4.766 4.120 -0.002 0.000 0.308 122 V C -1.629 173.803 176.094 -1.103 0.000 1.099 122 V CA -0.515 61.384 62.300 -0.668 0.000 0.920 122 V CB 0.971 32.596 31.823 -0.330 0.000 1.014 122 V HN 0.294 nan 8.190 nan 0.000 0.425 123 F N 3.994 123.545 119.950 -0.665 0.000 2.603 123 F HA 0.979 5.505 4.527 -0.003 0.000 0.317 123 F C 0.319 175.509 175.800 -1.017 0.000 1.066 123 F CA -0.094 57.333 58.000 -0.956 0.000 0.941 123 F CB 2.345 40.365 39.000 -1.632 0.000 1.291 123 F HN 0.777 nan 8.300 nan 0.000 0.472 124 A N 0.267 122.792 122.820 -0.492 0.000 2.606 124 A HA 0.867 5.186 4.320 -0.002 0.000 0.293 124 A C -1.132 176.489 177.584 0.061 0.000 1.082 124 A CA -0.414 51.507 52.037 -0.193 0.000 0.685 124 A CB 1.574 20.546 19.000 -0.047 0.000 1.284 124 A HN 1.152 nan 8.150 nan 0.000 0.408 125 G N -0.859 108.071 108.800 0.217 0.000 2.591 125 G HA2 0.816 4.774 3.960 -0.002 0.000 0.306 125 G HA3 0.816 4.774 3.960 -0.002 0.000 0.306 125 G C -0.292 174.461 174.900 -0.246 0.000 1.334 125 G CA -0.052 45.063 45.100 0.025 0.000 0.981 125 G HN 1.773 nan 8.290 nan 0.000 0.491 126 G N -1.270 107.087 108.800 -0.737 0.000 2.606 126 G HA2 0.660 4.619 3.960 -0.002 0.000 0.300 126 G HA3 0.660 4.619 3.960 -0.002 0.000 0.300 126 G C -1.877 172.694 174.900 -0.548 0.000 1.360 126 G CA -0.409 44.278 45.100 -0.688 0.000 0.783 126 G HN 1.108 nan 8.290 nan 0.000 0.484 127 V N -0.177 119.668 119.914 -0.116 0.000 2.735 127 V HA 0.731 4.850 4.120 -0.002 0.000 0.310 127 V C -0.618 175.633 176.094 0.260 0.000 1.061 127 V CA -0.712 61.639 62.300 0.084 0.000 0.913 127 V CB 1.902 33.753 31.823 0.047 0.000 1.005 127 V HN 0.895 nan 8.190 nan 0.000 0.428 128 E N 2.100 122.467 120.200 0.278 0.000 2.234 128 E HA 0.471 4.820 4.350 -0.002 0.000 0.266 128 E C -2.146 174.580 176.600 0.210 0.000 0.877 128 E CA -0.659 55.874 56.400 0.222 0.000 0.758 128 E CB 1.822 31.600 29.700 0.130 0.000 1.170 128 E HN 0.620 nan 8.360 nan 0.000 0.415 129 Y N 3.313 123.637 120.300 0.039 0.000 2.334 129 Y HA 0.578 5.127 4.550 -0.002 0.000 0.336 129 Y C -0.921 174.975 175.900 -0.007 0.000 0.960 129 Y CA -1.543 56.567 58.100 0.016 0.000 1.164 129 Y CB 1.281 39.756 38.460 0.024 0.000 1.155 129 Y HN 0.577 nan 8.280 nan 0.000 0.478 130 A N 8.043 130.774 122.820 -0.148 0.000 2.343 130 A HA 0.343 4.662 4.320 -0.002 0.000 0.305 130 A C 0.797 178.018 177.584 -0.605 0.000 1.308 130 A CA -0.355 51.505 52.037 -0.296 0.000 0.949 130 A CB -0.624 18.274 19.000 -0.170 0.000 1.148 130 A HN 0.943 nan 8.150 nan 0.000 0.545 131 I N 1.699 121.892 120.570 -0.629 0.000 2.233 131 I HA -0.047 4.122 4.170 -0.002 0.000 0.243 131 I C 1.569 177.505 176.117 -0.301 0.000 1.093 131 I CA 1.621 62.565 61.300 -0.594 0.000 1.380 131 I CB -0.411 37.371 38.000 -0.364 0.000 1.067 131 I HN 0.725 nan 8.210 nan 0.000 0.413 132 T N -3.283 111.141 114.554 -0.216 0.000 2.804 132 T HA 0.373 4.722 4.350 -0.002 0.000 0.290 132 T C -2.347 172.266 174.700 -0.146 0.000 1.099 132 T CA -1.564 60.450 62.100 -0.143 0.000 1.011 132 T CB 1.591 70.402 68.868 -0.096 0.000 1.291 132 T HN -0.284 nan 8.240 nan 0.000 0.523 133 P HA 0.092 nan 4.420 nan 0.000 0.222 133 P C 0.810 178.003 177.300 -0.179 0.000 1.147 133 P CA 0.925 63.946 63.100 -0.132 0.000 0.790 133 P CB 0.123 31.763 31.700 -0.100 0.000 0.780 134 E N -1.688 118.398 120.200 -0.189 0.000 2.364 134 E HA 0.107 4.455 4.350 -0.002 0.000 0.196 134 E C 0.335 176.775 176.600 -0.267 0.000 0.990 134 E CA 0.354 56.565 56.400 -0.316 0.000 0.886 134 E CB 0.331 29.899 29.700 -0.220 0.000 0.866 134 E HN 0.113 nan 8.360 nan 0.000 0.493 135 I N 0.810 121.289 120.570 -0.151 0.000 2.466 135 I HA 0.579 4.748 4.170 -0.002 0.000 0.289 135 I C -0.659 175.384 176.117 -0.123 0.000 1.026 135 I CA -0.844 60.402 61.300 -0.090 0.000 1.078 135 I CB 1.364 39.340 38.000 -0.041 0.000 1.249 135 I HN -0.154 nan 8.210 nan 0.000 0.429 136 A N 4.442 127.214 122.820 -0.080 0.000 2.435 136 A HA 0.882 5.201 4.320 -0.002 0.000 0.304 136 A C -0.188 177.413 177.584 0.027 0.000 1.064 136 A CA -0.488 51.506 52.037 -0.071 0.000 0.727 136 A CB 1.735 20.680 19.000 -0.092 0.000 1.284 136 A HN 0.723 nan 8.150 nan 0.000 0.415 137 T N -0.619 113.976 114.554 0.068 0.000 2.940 137 T HA 0.842 5.191 4.350 -0.002 0.000 0.288 137 T C -0.246 174.556 174.700 0.169 0.000 1.033 137 T CA -0.844 61.338 62.100 0.138 0.000 1.033 137 T CB 1.389 70.353 68.868 0.161 0.000 1.079 137 T HN 1.072 nan 8.240 nan 0.000 0.496 138 R N 0.895 121.504 120.500 0.182 0.000 2.740 138 R HA 0.774 5.113 4.340 -0.002 0.000 0.273 138 R C -1.757 174.648 176.300 0.176 0.000 0.998 138 R CA -1.246 54.973 56.100 0.198 0.000 0.900 138 R CB 1.648 32.070 30.300 0.203 0.000 1.223 138 R HN 0.653 nan 8.270 nan 0.000 0.466 139 L N 1.615 122.938 121.223 0.167 0.000 2.376 139 L HA 0.561 4.900 4.340 -0.002 0.000 0.275 139 L C -1.283 175.655 176.870 0.113 0.000 0.987 139 L CA -0.415 54.502 54.840 0.129 0.000 0.828 139 L CB 1.929 44.046 42.059 0.096 0.000 1.249 139 L HN 0.984 nan 8.230 nan 0.000 0.409 140 E N 3.494 123.770 120.200 0.126 0.000 2.356 140 E HA 0.298 4.647 4.350 -0.002 0.000 0.275 140 E C -2.256 174.453 176.600 0.182 0.000 0.904 140 E CA -0.643 55.825 56.400 0.113 0.000 0.757 140 E CB 2.800 32.582 29.700 0.137 0.000 1.232 140 E HN 0.508 nan 8.360 nan 0.000 0.442 141 Y N 2.679 123.024 120.300 0.075 0.000 2.341 141 Y HA 0.328 4.877 4.550 -0.002 0.000 0.338 141 Y C -1.151 174.902 175.900 0.255 0.000 0.965 141 Y CA -0.500 57.678 58.100 0.129 0.000 1.108 141 Y CB 1.545 40.068 38.460 0.105 0.000 1.180 141 Y HN 0.522 nan 8.280 nan 0.000 0.458 142 Q N 6.791 126.348 119.800 -0.404 0.000 2.337 142 Q HA 0.571 4.910 4.340 -0.002 0.000 0.266 142 Q C -1.792 173.995 176.000 -0.355 0.000 1.023 142 Q CA -0.732 54.898 55.803 -0.290 0.000 0.829 142 Q CB 1.865 30.485 28.738 -0.196 0.000 1.306 142 Q HN 0.800 nan 8.270 nan 0.000 0.449 143 W N 1.369 122.461 121.300 -0.347 0.000 3.047 143 W HA 0.770 5.428 4.660 -0.002 0.000 0.341 143 W C -1.334 175.202 176.519 0.028 0.000 1.225 143 W CA -0.648 56.577 57.345 -0.201 0.000 1.150 143 W CB 0.643 30.027 29.460 -0.126 0.000 1.470 143 W HN 0.694 nan 8.180 nan 0.000 0.578 144 T N -1.373 113.307 114.554 0.209 0.000 2.693 144 T HA 0.719 5.068 4.350 -0.002 0.000 0.278 144 T C -0.742 174.134 174.700 0.293 0.000 0.994 144 T CA -0.776 61.414 62.100 0.150 0.000 1.033 144 T CB 1.763 70.644 68.868 0.021 0.000 1.342 144 T HN 1.007 nan 8.240 nan 0.000 0.538 161 M N 0.944 120.423 119.600 -0.203 0.000 2.263 161 M HA 0.667 5.145 4.480 -0.002 0.000 0.295 161 M C -1.466 174.824 176.300 -0.017 0.000 1.028 161 M CA -0.774 54.455 55.300 -0.118 0.000 0.921 161 M CB 1.644 34.178 32.600 -0.110 0.000 1.601 161 M HN 0.432 nan 8.290 nan 0.000 0.440 162 L N 3.648 124.920 121.223 0.081 0.000 2.357 162 L HA 0.712 5.050 4.340 -0.002 0.000 0.273 162 L C -0.223 176.753 176.870 0.177 0.000 1.080 162 L CA -0.300 54.663 54.840 0.206 0.000 0.803 162 L CB 1.917 44.150 42.059 0.289 0.000 1.174 162 L HN 0.890 nan 8.230 nan 0.000 0.443 163 S N 2.604 118.400 115.700 0.159 0.000 2.570 163 S HA 0.750 5.219 4.470 -0.002 0.000 0.270 163 S C -1.148 173.533 174.600 0.135 0.000 1.149 163 S CA -0.957 57.321 58.200 0.131 0.000 0.837 163 S CB 1.680 64.934 63.200 0.089 0.000 1.124 163 S HN 0.426 nan 8.310 nan 0.000 0.465 164 L N 0.964 122.263 121.223 0.126 0.000 2.381 164 L HA 0.894 5.233 4.340 -0.002 0.000 0.268 164 L C 0.360 177.320 176.870 0.150 0.000 0.997 164 L CA -0.444 54.473 54.840 0.129 0.000 0.818 164 L CB 2.273 44.395 42.059 0.105 0.000 1.310 164 L HN 1.101 nan 8.230 nan 0.000 0.416 165 G N 1.096 110.004 108.800 0.181 0.000 2.682 165 G HA2 0.638 4.596 3.960 -0.002 0.000 0.290 165 G HA3 0.638 4.596 3.960 -0.002 0.000 0.290 165 G C -2.222 172.811 174.900 0.222 0.000 1.425 165 G CA -0.490 44.755 45.100 0.242 0.000 0.807 165 G HN 0.378 nan 8.290 nan 0.000 0.482 166 V N -0.039 120.009 119.914 0.223 0.000 2.888 166 V HA 0.856 4.974 4.120 -0.002 0.000 0.309 166 V C -0.546 175.629 176.094 0.135 0.000 1.114 166 V CA -0.003 62.392 62.300 0.157 0.000 0.940 166 V CB 2.157 34.037 31.823 0.094 0.000 1.021 166 V HN 1.611 nan 8.190 nan 0.000 0.426 167 S N 5.094 120.866 115.700 0.121 0.000 2.599 167 S HA 0.716 5.185 4.470 -0.002 0.000 0.287 167 S C -1.406 173.228 174.600 0.057 0.000 1.105 167 S CA -0.640 57.603 58.200 0.070 0.000 0.899 167 S CB 1.850 65.157 63.200 0.178 0.000 1.100 167 S HN 1.029 nan 8.310 nan 0.000 0.482 168 Y N 1.233 121.467 120.300 -0.110 0.000 2.335 168 Y HA 0.590 5.138 4.550 -0.003 0.000 0.338 168 Y C -0.249 175.499 175.900 -0.253 0.000 0.977 168 Y CA -0.832 57.136 58.100 -0.220 0.000 1.114 168 Y CB 1.273 39.529 38.460 -0.340 0.000 1.182 168 Y HN 0.749 nan 8.280 nan 0.000 0.463 169 R N 6.101 126.117 120.500 -0.806 0.000 2.229 169 R HA 0.233 4.571 4.340 -0.002 0.000 0.332 169 R C -0.003 175.841 176.300 -0.760 0.000 0.989 169 R CA -0.346 55.446 56.100 -0.514 0.000 0.842 169 R CB 0.551 30.663 30.300 -0.314 0.000 1.119 169 R HN 0.763 nan 8.270 nan 0.000 0.456 170 F N 1.545 121.406 119.950 -0.148 0.000 2.325 170 F HA 0.045 4.570 4.527 -0.002 0.000 0.299 170 F C 1.821 177.613 175.800 -0.013 0.000 1.090 170 F CA 1.255 59.245 58.000 -0.018 0.000 1.392 170 F CB -0.195 38.911 39.000 0.177 0.000 1.053 170 F HN 0.843 nan 8.300 nan 0.000 0.521 171 G N 0.000 108.880 108.800 0.134 0.000 5.446 171 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 171 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 171 G CA 0.000 45.143 45.100 0.072 0.000 0.502 171 G HN 0.000 nan 8.290 nan 0.000 0.925