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 1x8g_1_A DATA FIRST_RESID 41 DATA SEQUENCE AGMSLTQVSG PVYVVEDNYY XXXXXXVQEN SMVYFGAKGV TVVGATWTPD DATA SEQUENCE TARELHKLIK XRVSRKXPVL EVINTNYHTD RAGGNAYWKS IXGAKVVSTR DATA SEQUENCE QTRDLMKSDW AEIVAFTRKG LPEYPDLPLV LPNVVHDGDF TLQEGKVRAF DATA SEQUENCE YAGPAHTPDG IFVYFXXXPD EXXXQVLYGN CILKEKXXXX LGNLSFADVK DATA SEQUENCE AYPQTLERLK AMKLPIKTVI GGHDSPLXXX XXXXXXXXXX XXXXXXXXHG DATA SEQUENCE PELIDHYEAL IKAAP 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 41 A HA 0.000 nan 4.320 nan 0.000 0.244 41 A C 0.000 177.593 177.584 0.015 0.000 1.274 41 A CA 0.000 52.050 52.037 0.021 0.000 0.836 41 A CB 0.000 19.027 19.000 0.046 0.000 0.831 42 G N -0.078 108.724 108.800 0.003 0.000 2.442 42 G HA2 0.210 4.170 3.960 -0.000 0.000 0.219 42 G HA3 0.210 4.170 3.960 -0.000 0.000 0.219 42 G C 0.630 175.631 174.900 0.168 0.000 1.141 42 G CA 1.742 46.825 45.100 -0.027 0.000 0.763 42 G HN 1.206 nan 8.290 nan 0.000 0.554 43 M N 0.521 120.235 119.600 0.190 0.000 2.371 43 M HA 0.464 4.944 4.480 -0.000 0.000 0.287 43 M C -1.399 174.985 176.300 0.141 0.000 1.149 43 M CA -0.607 54.813 55.300 0.200 0.000 0.929 43 M CB 2.320 35.063 32.600 0.239 0.000 1.683 43 M HN 0.115 nan 8.290 nan 0.000 0.470 44 S N 3.705 119.484 115.700 0.130 0.000 2.566 44 S HA 0.858 5.328 4.470 -0.000 0.000 0.298 44 S C -1.370 173.310 174.600 0.133 0.000 1.083 44 S CA -0.878 57.391 58.200 0.114 0.000 0.978 44 S CB 2.236 65.491 63.200 0.091 0.000 1.073 44 S HN 0.755 nan 8.310 nan 0.000 0.491 45 L N 1.769 123.083 121.223 0.151 0.000 2.404 45 L HA 0.747 5.087 4.340 -0.000 0.000 0.272 45 L C -1.129 175.898 176.870 0.261 0.000 0.980 45 L CA 0.277 55.244 54.840 0.212 0.000 0.836 45 L CB 1.705 43.898 42.059 0.222 0.000 1.238 45 L HN 0.958 nan 8.230 nan 0.000 0.408 46 T N 3.746 118.445 114.554 0.242 0.000 2.916 46 T HA 0.307 4.657 4.350 -0.000 0.000 0.298 46 T C -0.959 173.646 174.700 -0.158 0.000 1.031 46 T CA -0.437 61.716 62.100 0.089 0.000 0.993 46 T CB 1.790 70.672 68.868 0.024 0.000 1.045 46 T HN 0.650 nan 8.240 nan 0.000 0.454 47 Q N 2.190 121.638 119.800 -0.586 0.000 2.311 47 Q HA 0.274 4.613 4.340 -0.000 0.000 0.272 47 Q C 0.462 176.197 176.000 -0.442 0.000 1.012 47 Q CA -0.041 55.142 55.803 -1.033 0.000 0.891 47 Q CB 0.854 29.003 28.738 -0.982 0.000 1.201 47 Q HN 0.582 nan 8.270 nan 0.000 0.391 48 V N 2.752 122.456 119.914 -0.351 0.000 2.672 48 V HA 0.179 4.299 4.120 -0.000 0.000 0.242 48 V C -0.099 175.889 176.094 -0.176 0.000 1.059 48 V CA 1.368 63.548 62.300 -0.199 0.000 1.081 48 V CB 1.088 32.831 31.823 -0.133 0.000 0.752 48 V HN 0.739 nan 8.190 nan 0.000 0.472 49 S N -1.332 114.250 115.700 -0.197 0.000 2.605 49 S HA 0.541 5.010 4.470 -0.000 0.000 0.279 49 S C 0.183 174.707 174.600 -0.126 0.000 1.166 49 S CA 0.320 58.438 58.200 -0.136 0.000 0.975 49 S CB 0.791 63.939 63.200 -0.086 0.000 1.111 49 S HN 1.571 nan 8.310 nan 0.000 0.465 50 G N 6.334 115.071 108.800 -0.104 0.000 2.660 50 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.321 50 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.321 50 G C -1.582 173.294 174.900 -0.041 0.000 1.246 50 G CA 0.564 45.624 45.100 -0.066 0.000 1.000 50 G HN 0.684 nan 8.290 nan 0.000 0.550 51 P HA 0.289 nan 4.420 nan 0.000 0.249 51 P C 0.164 177.463 177.300 -0.002 0.000 1.229 51 P CA 0.463 63.511 63.100 -0.087 0.000 0.788 51 P CB 0.157 31.541 31.700 -0.525 0.000 1.072 52 V N 1.178 121.081 119.914 -0.019 0.000 2.370 52 V HA 0.277 4.397 4.120 -0.000 0.000 0.279 52 V C -0.349 175.748 176.094 0.006 0.000 1.029 52 V CA -0.427 61.822 62.300 -0.085 0.000 0.870 52 V CB 0.329 31.952 31.823 -0.334 0.000 0.984 52 V HN -0.044 nan 8.190 nan 0.000 0.451 53 Y N 2.684 122.917 120.300 -0.111 0.000 2.524 53 Y HA 0.685 5.235 4.550 -0.000 0.000 0.344 53 Y C -0.003 175.856 175.900 -0.068 0.000 1.012 53 Y CA -1.020 57.065 58.100 -0.025 0.000 1.068 53 Y CB 2.292 40.831 38.460 0.131 0.000 1.249 53 Y HN 0.338 nan 8.280 nan 0.000 0.468 54 V N 3.109 123.084 119.914 0.102 0.000 2.459 54 V HA 0.429 4.549 4.120 -0.000 0.000 0.295 54 V C -0.726 175.429 176.094 0.101 0.000 1.029 54 V CA -0.999 61.338 62.300 0.061 0.000 0.874 54 V CB 1.635 33.481 31.823 0.038 0.000 0.985 54 V HN 0.495 nan 8.190 nan 0.000 0.438 55 V N 4.625 124.586 119.914 0.079 0.000 2.364 55 V HA 0.323 4.442 4.120 -0.000 0.000 0.272 55 V C 0.184 176.339 176.094 0.102 0.000 1.036 55 V CA -0.517 61.842 62.300 0.098 0.000 0.880 55 V CB 1.048 32.918 31.823 0.080 0.000 0.991 55 V HN 0.900 nan 8.190 nan 0.000 0.460 56 E N 3.372 123.642 120.200 0.116 0.000 2.046 56 E HA 0.238 4.588 4.350 -0.000 0.000 0.279 56 E C -0.882 175.819 176.600 0.167 0.000 0.989 56 E CA -0.438 56.038 56.400 0.126 0.000 0.798 56 E CB 1.262 31.028 29.700 0.109 0.000 1.086 56 E HN 0.606 nan 8.360 nan 0.000 0.399 57 D N 3.184 123.706 120.400 0.203 0.000 2.467 57 D HA 0.090 4.730 4.640 -0.000 0.000 0.220 57 D C 0.067 176.591 176.300 0.372 0.000 1.103 57 D CA -0.404 53.781 54.000 0.309 0.000 0.886 57 D CB 0.356 41.337 40.800 0.302 0.000 1.025 57 D HN 0.205 nan 8.370 nan 0.000 0.514 58 N N 2.783 121.675 118.700 0.319 0.000 2.398 58 N HA -0.057 4.683 4.740 -0.000 0.000 0.188 58 N C -0.215 175.386 175.510 0.152 0.000 1.122 58 N CA 0.048 53.222 53.050 0.208 0.000 0.866 58 N CB 0.052 38.588 38.487 0.082 0.000 0.970 58 N HN 0.453 nan 8.380 nan 0.000 0.462 59 Y N 0.959 121.326 120.300 0.112 0.000 2.597 59 Y HA 0.001 4.551 4.550 -0.000 0.000 0.336 59 Y C 0.588 176.437 175.900 -0.084 0.000 1.216 59 Y CA -0.046 57.983 58.100 -0.118 0.000 1.463 59 Y CB -0.152 38.240 38.460 -0.112 0.000 1.303 59 Y HN 0.047 nan 8.280 nan 0.000 0.576 68 Q N 2.918 122.988 119.800 0.450 0.000 2.308 68 Q HA 0.164 4.504 4.340 -0.000 0.000 0.313 68 Q C -0.198 176.063 176.000 0.436 0.000 1.075 68 Q CA 0.686 56.738 55.803 0.415 0.000 0.995 68 Q CB 0.668 29.567 28.738 0.269 0.000 1.107 68 Q HN 0.855 nan 8.270 nan 0.000 0.380 69 E N 3.250 123.620 120.200 0.283 0.000 2.248 69 E HA 0.417 4.767 4.350 -0.000 0.000 0.267 69 E C -1.372 175.194 176.600 -0.056 0.000 0.877 69 E CA -0.883 55.435 56.400 -0.137 0.000 0.759 69 E CB 1.212 30.664 29.700 -0.413 0.000 1.182 69 E HN 0.443 nan 8.360 nan 0.000 0.418 70 N N 1.922 120.559 118.700 -0.104 0.000 2.400 70 N HA 0.496 5.236 4.740 -0.000 0.000 0.288 70 N C -0.894 174.679 175.510 0.104 0.000 1.024 70 N CA -0.646 52.429 53.050 0.041 0.000 0.894 70 N CB 1.839 40.381 38.487 0.091 0.000 1.173 70 N HN 0.522 nan 8.380 nan 0.000 0.487 71 S N 0.857 116.589 115.700 0.052 0.000 2.851 71 S HA 0.675 5.145 4.470 -0.000 0.000 0.317 71 S C -0.427 174.072 174.600 -0.169 0.000 1.144 71 S CA -0.656 57.491 58.200 -0.089 0.000 0.862 71 S CB 1.727 64.886 63.200 -0.068 0.000 1.259 71 S HN 0.409 nan 8.310 nan 0.000 0.564 72 M N 1.069 120.489 119.600 -0.300 0.000 2.631 72 M HA 0.637 5.117 4.480 -0.000 0.000 0.288 72 M C -1.773 174.434 176.300 -0.155 0.000 1.260 72 M CA -0.743 54.432 55.300 -0.208 0.000 0.842 72 M CB 2.277 34.713 32.600 -0.274 0.000 1.743 72 M HN 0.325 nan 8.290 nan 0.000 0.461 73 V N 1.016 120.864 119.914 -0.110 0.000 2.760 73 V HA 0.448 4.568 4.120 -0.000 0.000 0.309 73 V C -1.974 174.029 176.094 -0.152 0.000 1.077 73 V CA -0.703 61.473 62.300 -0.206 0.000 0.910 73 V CB 2.286 33.906 31.823 -0.339 0.000 1.008 73 V HN 0.767 nan 8.190 nan 0.000 0.424 74 Y N 4.377 124.501 120.300 -0.292 0.000 2.326 74 Y HA 0.656 5.206 4.550 -0.000 0.000 0.329 74 Y C -1.029 174.724 175.900 -0.245 0.000 0.973 74 Y CA -1.101 56.929 58.100 -0.117 0.000 1.162 74 Y CB 1.413 39.924 38.460 0.085 0.000 1.147 74 Y HN 0.553 nan 8.280 nan 0.000 0.456 75 F N 5.438 125.208 119.950 -0.301 0.000 2.377 75 F HA 0.491 5.018 4.527 -0.000 0.000 0.360 75 F C 0.978 176.662 175.800 -0.193 0.000 1.147 75 F CA -0.191 57.690 58.000 -0.199 0.000 1.170 75 F CB 0.518 39.371 39.000 -0.244 0.000 1.339 75 F HN 0.641 nan 8.300 nan 0.000 0.552 76 G N 1.003 109.916 108.800 0.190 0.000 2.537 76 G HA2 0.481 4.440 3.960 -0.000 0.000 0.297 76 G HA3 0.481 4.440 3.960 -0.000 0.000 0.297 76 G C 0.807 175.805 174.900 0.163 0.000 1.310 76 G CA -0.242 45.019 45.100 0.268 0.000 1.027 76 G HN 0.674 nan 8.290 nan 0.000 0.505 77 A N -0.478 122.432 122.820 0.149 0.000 1.902 77 A HA 0.000 4.320 4.320 -0.000 0.000 0.217 77 A C 2.120 179.752 177.584 0.081 0.000 1.181 77 A CA 1.804 53.899 52.037 0.097 0.000 0.623 77 A CB -0.238 18.812 19.000 0.084 0.000 0.818 77 A HN 0.585 nan 8.150 nan 0.000 0.443 78 K N -1.833 118.617 120.400 0.083 0.000 2.334 78 K HA 0.381 4.701 4.320 -0.000 0.000 0.195 78 K C 0.825 177.464 176.600 0.065 0.000 1.045 78 K CA 0.495 56.820 56.287 0.063 0.000 1.004 78 K CB 0.492 33.022 32.500 0.050 0.000 0.837 78 K HN 0.520 nan 8.250 nan 0.000 0.510 79 G N -0.033 108.816 108.800 0.082 0.000 2.323 79 G HA2 0.224 4.184 3.960 -0.000 0.000 0.291 79 G HA3 0.224 4.184 3.960 -0.000 0.000 0.291 79 G C -1.820 173.120 174.900 0.067 0.000 1.278 79 G CA -0.918 44.225 45.100 0.072 0.000 0.860 79 G HN -0.154 nan 8.290 nan 0.000 0.504 80 V N 0.489 120.406 119.914 0.005 0.000 2.435 80 V HA 0.693 4.813 4.120 -0.000 0.000 0.290 80 V C 0.042 176.063 176.094 -0.122 0.000 1.030 80 V CA -0.469 61.767 62.300 -0.106 0.000 0.881 80 V CB 1.549 33.246 31.823 -0.210 0.000 0.983 80 V HN 0.789 nan 8.190 nan 0.000 0.445 81 T N 4.123 118.614 114.554 -0.105 0.000 2.771 81 T HA 0.564 4.913 4.350 -0.000 0.000 0.281 81 T C -0.332 174.246 174.700 -0.203 0.000 0.982 81 T CA -0.318 61.707 62.100 -0.125 0.000 0.978 81 T CB 1.533 70.376 68.868 -0.042 0.000 0.930 81 T HN 0.371 nan 8.240 nan 0.000 0.447 82 V N 3.960 123.688 119.914 -0.311 0.000 2.435 82 V HA 0.421 4.541 4.120 -0.000 0.000 0.290 82 V C -0.113 175.811 176.094 -0.282 0.000 1.030 82 V CA -0.751 61.328 62.300 -0.368 0.000 0.881 82 V CB 1.815 33.241 31.823 -0.662 0.000 0.983 82 V HN 0.692 nan 8.190 nan 0.000 0.445 83 V N 4.003 123.777 119.914 -0.233 0.000 2.275 83 V HA 0.828 4.947 4.120 -0.000 0.000 0.272 83 V C 0.524 176.456 176.094 -0.271 0.000 1.028 83 V CA 0.188 62.348 62.300 -0.233 0.000 0.810 83 V CB 0.479 32.149 31.823 -0.255 0.000 1.043 83 V HN 1.306 nan 8.190 nan 0.000 0.453 84 G N 3.969 112.678 108.800 -0.152 0.000 3.338 84 G HA2 0.219 4.179 3.960 -0.000 0.000 0.686 84 G HA3 0.219 4.179 3.960 -0.000 0.000 0.686 84 G C 0.374 175.251 174.900 -0.038 0.000 1.053 84 G CA -0.145 44.915 45.100 -0.066 0.000 0.852 84 G HN 1.248 nan 8.290 nan 0.000 0.545 85 A N 2.283 125.136 122.820 0.056 0.000 2.206 85 A HA 0.590 4.909 4.320 -0.000 0.000 0.211 85 A C 1.989 179.830 177.584 0.429 0.000 1.158 85 A CA 2.145 54.343 52.037 0.270 0.000 0.761 85 A CB -0.742 18.457 19.000 0.332 0.000 0.801 85 A HN 3.073 nan 8.150 nan 0.000 0.473 86 T N -5.689 108.992 114.554 0.211 0.000 0.541 86 T HA -0.294 4.056 4.350 -0.000 0.000 0.774 86 T C 0.429 175.282 174.700 0.255 0.000 0.992 86 T CA 0.941 63.146 62.100 0.175 0.000 4.077 86 T CB -1.571 67.432 68.868 0.225 0.000 2.303 86 T HN 0.550 nan 8.240 nan 0.000 0.398 87 W N 1.775 123.215 121.300 0.233 0.000 2.381 87 W HA 0.178 4.838 4.660 -0.000 0.000 0.301 87 W C 1.869 178.554 176.519 0.277 0.000 1.205 87 W CA 1.254 58.782 57.345 0.304 0.000 1.285 87 W CB -0.174 29.540 29.460 0.423 0.000 1.133 87 W HN 1.206 nan 8.180 nan 0.000 0.521 88 T N -6.056 108.723 114.554 0.376 0.000 2.864 88 T HA 0.283 4.633 4.350 -0.000 0.000 0.299 88 T C -2.363 172.354 174.700 0.029 0.000 1.166 88 T CA -1.788 60.405 62.100 0.155 0.000 1.007 88 T CB 1.810 70.699 68.868 0.035 0.000 1.219 88 T HN -0.468 nan 8.240 nan 0.000 0.506 89 P HA -0.074 nan 4.420 nan 0.000 0.217 89 P C 0.940 178.095 177.300 -0.241 0.000 1.148 89 P CA 1.192 64.234 63.100 -0.097 0.000 0.828 89 P CB 0.033 31.720 31.700 -0.021 0.000 0.783 90 D N -1.317 118.975 120.400 -0.181 0.000 2.117 90 D HA -0.134 4.505 4.640 -0.000 0.000 0.198 90 D C 1.875 177.976 176.300 -0.332 0.000 0.982 90 D CA 1.867 55.727 54.000 -0.233 0.000 0.828 90 D CB -0.543 40.173 40.800 -0.140 0.000 0.967 90 D HN 0.134 nan 8.370 nan 0.000 0.464 91 T N -2.040 112.325 114.554 -0.314 0.000 2.821 91 T HA -0.014 4.336 4.350 -0.000 0.000 0.267 91 T C 2.068 176.627 174.700 -0.234 0.000 1.046 91 T CA 1.277 63.161 62.100 -0.360 0.000 1.139 91 T CB -0.587 68.139 68.868 -0.237 0.000 0.871 91 T HN 0.103 nan 8.240 nan 0.000 0.454 92 A N 1.966 124.613 122.820 -0.288 0.000 1.902 92 A HA -0.000 4.319 4.320 -0.000 0.000 0.217 92 A C 2.516 179.611 177.584 -0.814 0.000 1.181 92 A CA 1.661 53.420 52.037 -0.463 0.000 0.623 92 A CB -0.812 17.689 19.000 -0.832 0.000 0.818 92 A HN 0.548 nan 8.150 nan 0.000 0.443 93 R N -0.491 119.348 120.500 -1.102 0.000 2.096 93 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 93 R C 1.811 177.866 176.300 -0.408 0.000 1.127 93 R CA 1.561 56.989 56.100 -1.119 0.000 0.968 93 R CB -0.133 29.625 30.300 -0.903 0.000 0.861 93 R HN 0.451 nan 8.270 nan 0.000 0.440 94 E N 0.547 120.582 120.200 -0.275 0.000 2.107 94 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 94 E C 1.893 178.497 176.600 0.007 0.000 0.982 94 E CA 0.705 57.049 56.400 -0.094 0.000 0.809 94 E CB -0.213 29.451 29.700 -0.060 0.000 0.756 94 E HN 0.256 nan 8.360 nan 0.000 0.459 95 L N 0.716 121.965 121.223 0.043 0.000 2.056 95 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 95 L C 2.295 179.330 176.870 0.275 0.000 1.078 95 L CA 1.890 56.840 54.840 0.184 0.000 0.749 95 L CB -0.717 41.518 42.059 0.292 0.000 0.901 95 L HN 0.223 nan 8.230 nan 0.000 0.433 96 H N -0.596 118.558 119.070 0.140 0.000 2.387 96 H HA -0.176 4.380 4.556 -0.000 0.000 0.299 96 H C 2.024 177.433 175.328 0.135 0.000 1.090 96 H CA 1.458 57.641 56.048 0.226 0.000 1.332 96 H CB 0.361 30.273 29.762 0.251 0.000 1.386 96 H HN 0.356 nan 8.280 nan 0.000 0.516 97 K N 0.240 120.673 120.400 0.054 0.000 2.057 97 K HA -0.111 4.209 4.320 -0.000 0.000 0.207 97 K C 2.351 178.972 176.600 0.034 0.000 1.049 97 K CA 1.179 57.455 56.287 -0.019 0.000 0.931 97 K CB 0.054 32.543 32.500 -0.018 0.000 0.714 97 K HN 0.272 nan 8.250 nan 0.000 0.440 98 L N 0.757 122.032 121.223 0.086 0.000 2.083 98 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 98 L C 2.291 179.241 176.870 0.132 0.000 1.083 98 L CA 1.045 55.947 54.840 0.104 0.000 0.752 98 L CB -0.466 41.668 42.059 0.125 0.000 0.899 98 L HN 0.187 nan 8.230 nan 0.000 0.433 99 I N -0.382 120.306 120.570 0.196 0.000 2.208 99 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 99 I C 1.469 177.711 176.117 0.207 0.000 1.097 99 I CA 1.180 62.646 61.300 0.276 0.000 1.363 99 I CB -0.246 37.949 38.000 0.324 0.000 1.051 99 I HN 0.228 nan 8.210 nan 0.000 0.413 103 V N -0.216 119.657 119.914 -0.068 0.000 2.788 103 V HA 0.208 4.327 4.120 -0.000 0.000 0.241 103 V C 0.556 176.510 176.094 -0.234 0.000 1.083 103 V CA 0.965 63.122 62.300 -0.238 0.000 1.103 103 V CB 1.311 32.802 31.823 -0.553 0.000 0.800 103 V HN 0.166 nan 8.190 nan 0.000 0.476 104 S N -0.380 115.278 115.700 -0.070 0.000 2.541 104 S HA 0.445 4.915 4.470 -0.000 0.000 0.271 104 S C 0.424 175.068 174.600 0.073 0.000 1.133 104 S CA -0.662 57.542 58.200 0.007 0.000 0.876 104 S CB 1.809 65.091 63.200 0.136 0.000 1.105 104 S HN 0.448 nan 8.310 nan 0.000 0.470 105 R N 2.291 122.825 120.500 0.057 0.000 2.317 105 R HA 0.353 4.693 4.340 -0.000 0.000 0.208 105 R C 0.392 176.744 176.300 0.087 0.000 0.914 105 R CA -0.216 55.923 56.100 0.064 0.000 1.060 105 R CB -0.082 30.240 30.300 0.038 0.000 1.015 105 R HN 0.321 nan 8.270 nan 0.000 0.498 109 V N 2.707 122.649 119.914 0.047 0.000 2.415 109 V HA 0.067 4.187 4.120 -0.000 0.000 0.267 109 V C 1.969 178.032 176.094 -0.052 0.000 1.042 109 V CA 0.008 62.285 62.300 -0.038 0.000 1.000 109 V CB 0.368 32.147 31.823 -0.073 0.000 1.015 109 V HN 0.481 nan 8.190 nan 0.000 0.478 110 L N 3.791 124.976 121.223 -0.063 0.000 2.127 110 L HA 0.192 4.531 4.340 -0.000 0.000 0.203 110 L C 1.044 177.869 176.870 -0.074 0.000 1.080 110 L CA 0.952 55.764 54.840 -0.047 0.000 0.768 110 L CB 0.065 42.108 42.059 -0.027 0.000 0.924 110 L HN 0.827 nan 8.230 nan 0.000 0.444 111 E N -1.026 119.099 120.200 -0.125 0.000 2.416 111 E HA 0.466 4.816 4.350 -0.000 0.000 0.280 111 E C -1.551 174.893 176.600 -0.260 0.000 1.055 111 E CA -0.659 55.654 56.400 -0.145 0.000 0.825 111 E CB 2.532 32.183 29.700 -0.081 0.000 1.312 111 E HN -0.227 nan 8.360 nan 0.000 0.452 112 V N 1.646 121.392 119.914 -0.280 0.000 2.638 112 V HA 0.433 4.553 4.120 -0.000 0.000 0.306 112 V C -0.169 175.812 176.094 -0.188 0.000 1.052 112 V CA -0.737 61.329 62.300 -0.390 0.000 0.885 112 V CB 1.561 32.971 31.823 -0.689 0.000 0.999 112 V HN 0.595 nan 8.190 nan 0.000 0.424 113 I N 3.610 124.103 120.570 -0.129 0.000 2.315 113 I HA 0.345 4.515 4.170 -0.000 0.000 0.291 113 I C 0.257 176.372 176.117 -0.003 0.000 1.006 113 I CA -0.147 61.148 61.300 -0.008 0.000 1.265 113 I CB 0.876 38.915 38.000 0.064 0.000 1.387 113 I HN 0.641 nan 8.210 nan 0.000 0.475 114 N N 4.433 123.150 118.700 0.028 0.000 2.415 114 N HA 0.083 4.822 4.740 -0.000 0.000 0.246 114 N C 0.939 176.489 175.510 0.067 0.000 1.078 114 N CA -0.228 52.850 53.050 0.046 0.000 0.942 114 N CB 0.809 39.326 38.487 0.050 0.000 1.140 114 N HN 0.670 nan 8.380 nan 0.000 0.501 115 T N -1.302 113.284 114.554 0.053 0.000 3.113 115 T HA -0.007 4.343 4.350 -0.000 0.000 0.256 115 T C 0.398 175.082 174.700 -0.025 0.000 1.131 115 T CA 0.273 62.393 62.100 0.033 0.000 1.074 115 T CB -0.383 68.525 68.868 0.067 0.000 0.944 115 T HN 0.645 nan 8.240 nan 0.000 0.516 116 N N 0.010 118.699 118.700 -0.017 0.000 3.277 116 N HA 0.229 4.969 4.740 -0.000 0.000 0.278 116 N C 0.052 175.595 175.510 0.055 0.000 1.544 116 N CA -0.917 52.119 53.050 -0.024 0.000 0.869 116 N CB 0.131 38.499 38.487 -0.198 0.000 1.584 116 N HN 0.089 nan 8.380 nan 0.000 0.564 117 Y N -1.955 118.342 120.300 -0.005 0.000 2.490 117 Y HA 0.420 4.970 4.550 -0.000 0.000 0.281 117 Y C 0.031 176.145 175.900 0.357 0.000 1.174 117 Y CA -0.339 57.851 58.100 0.151 0.000 1.295 117 Y CB -0.833 37.712 38.460 0.142 0.000 1.062 117 Y HN 0.425 nan 8.280 nan 0.000 0.522 118 H N 0.741 119.571 119.070 -0.399 0.000 2.679 118 H HA 0.044 4.600 4.556 -0.000 0.000 0.369 118 H C 1.242 176.584 175.328 0.024 0.000 1.178 118 H CA 0.246 56.088 56.048 -0.343 0.000 1.419 118 H CB 1.355 30.861 29.762 -0.427 0.000 1.458 118 H HN 0.334 nan 8.280 nan 0.000 0.605 119 T N -1.119 113.481 114.554 0.077 0.000 2.720 119 T HA -0.233 4.117 4.350 -0.000 0.000 0.268 119 T C 1.378 176.197 174.700 0.197 0.000 1.037 119 T CA 1.496 63.725 62.100 0.216 0.000 1.144 119 T CB -0.251 68.643 68.868 0.044 0.000 0.864 119 T HN 0.732 nan 8.240 nan 0.000 0.444 120 D N 1.012 121.276 120.400 -0.226 0.000 2.312 120 D HA -0.096 4.544 4.640 -0.000 0.000 0.211 120 D C 1.981 178.103 176.300 -0.297 0.000 0.964 120 D CA 0.510 54.055 54.000 -0.759 0.000 0.877 120 D CB -0.230 39.691 40.800 -1.465 0.000 0.924 120 D HN 0.279 nan 8.370 nan 0.000 0.515 121 R N -0.142 120.316 120.500 -0.069 0.000 2.335 121 R HA 0.420 4.759 4.340 -0.000 0.000 0.210 121 R C 1.140 177.503 176.300 0.105 0.000 0.892 121 R CA 0.729 56.834 56.100 0.009 0.000 1.048 121 R CB 0.388 30.684 30.300 -0.006 0.000 1.067 121 R HN 0.288 nan 8.270 nan 0.000 0.524 122 A N -0.468 122.474 122.820 0.203 0.000 2.600 122 A HA 0.338 4.658 4.320 -0.000 0.000 0.252 122 A C 1.645 179.416 177.584 0.310 0.000 1.200 122 A CA 0.376 52.549 52.037 0.226 0.000 0.981 122 A CB 0.249 19.361 19.000 0.187 0.000 1.207 122 A HN 0.209 nan 8.150 nan 0.000 0.577 123 G N 0.233 109.295 108.800 0.436 0.000 2.422 123 G HA2 0.094 4.054 3.960 -0.000 0.000 0.218 123 G HA3 0.094 4.054 3.960 -0.000 0.000 0.218 123 G C 1.327 176.419 174.900 0.320 0.000 1.140 123 G CA 1.218 46.626 45.100 0.513 0.000 0.775 123 G HN 0.666 nan 8.290 nan 0.000 0.545 124 G N 0.652 109.629 108.800 0.296 0.000 2.679 124 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.212 124 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.212 124 G C 1.556 176.564 174.900 0.181 0.000 1.137 124 G CA 0.568 45.785 45.100 0.194 0.000 0.787 124 G HN 0.315 nan 8.290 nan 0.000 0.534 125 N N 1.795 120.647 118.700 0.255 0.000 2.091 125 N HA -0.201 4.539 4.740 -0.000 0.000 0.193 125 N C 2.466 178.034 175.510 0.098 0.000 1.021 125 N CA 1.441 54.621 53.050 0.217 0.000 0.862 125 N CB -0.529 37.990 38.487 0.054 0.000 1.018 125 N HN 0.331 nan 8.380 nan 0.000 0.429 126 A N 0.010 122.851 122.820 0.035 0.000 1.917 126 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 126 A C 2.209 179.778 177.584 -0.024 0.000 1.182 126 A CA 1.521 53.559 52.037 0.002 0.000 0.633 126 A CB -1.030 17.977 19.000 0.012 0.000 0.819 126 A HN 0.470 nan 8.150 nan 0.000 0.448 127 Y N -1.242 118.939 120.300 -0.198 0.000 2.163 127 Y HA -0.200 4.350 4.550 -0.000 0.000 0.288 127 Y C 2.156 177.882 175.900 -0.291 0.000 1.136 127 Y CA 1.769 59.672 58.100 -0.328 0.000 1.147 127 Y CB -0.490 37.638 38.460 -0.553 0.000 0.987 127 Y HN 0.459 nan 8.280 nan 0.000 0.509 128 W N 0.922 122.208 121.300 -0.024 0.000 2.358 128 W HA -0.182 4.478 4.660 -0.000 0.000 0.303 128 W C 2.306 178.712 176.519 -0.188 0.000 1.208 128 W CA 0.906 58.172 57.345 -0.131 0.000 1.274 128 W CB -0.176 29.261 29.460 -0.039 0.000 1.138 128 W HN -0.157 nan 8.180 nan 0.000 0.515 129 K N 0.461 120.898 120.400 0.061 0.000 2.097 129 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 129 K C 2.149 178.700 176.600 -0.082 0.000 1.049 129 K CA 1.768 58.049 56.287 -0.010 0.000 0.933 129 K CB -1.084 31.404 32.500 -0.019 0.000 0.717 129 K HN 0.249 nan 8.250 nan 0.000 0.442 130 S N 1.264 116.868 115.700 -0.159 0.000 2.419 130 S HA -0.101 4.369 4.470 -0.000 0.000 0.233 130 S C 1.400 175.867 174.600 -0.220 0.000 1.016 130 S CA 0.419 58.504 58.200 -0.192 0.000 0.974 130 S CB -0.748 62.318 63.200 -0.224 0.000 0.786 130 S HN 0.348 nan 8.310 nan 0.000 0.492 134 A N 0.756 123.572 122.820 -0.008 0.000 2.340 134 A HA 0.715 5.035 4.320 -0.000 0.000 0.268 134 A C 0.448 178.020 177.584 -0.020 0.000 1.100 134 A CA -0.109 51.922 52.037 -0.011 0.000 0.803 134 A CB 0.566 19.573 19.000 0.011 0.000 1.043 134 A HN 0.264 nan 8.150 nan 0.000 0.488 135 K N 0.374 120.746 120.400 -0.047 0.000 2.258 135 K HA 0.437 4.757 4.320 -0.000 0.000 0.264 135 K C -0.905 175.656 176.600 -0.065 0.000 1.007 135 K CA -0.149 56.104 56.287 -0.056 0.000 0.941 135 K CB 1.036 33.498 32.500 -0.063 0.000 0.966 135 K HN 0.357 nan 8.250 nan 0.000 0.480 136 V N 3.136 123.012 119.914 -0.063 0.000 2.409 136 V HA 0.269 4.389 4.120 -0.000 0.000 0.291 136 V C -0.589 175.453 176.094 -0.087 0.000 1.020 136 V CA -0.846 61.417 62.300 -0.062 0.000 0.848 136 V CB 1.591 33.398 31.823 -0.028 0.000 0.990 136 V HN 0.426 nan 8.190 nan 0.000 0.430 137 V N 4.500 124.365 119.914 -0.081 0.000 2.555 137 V HA 0.890 5.010 4.120 -0.000 0.000 0.302 137 V C 0.004 176.053 176.094 -0.076 0.000 1.038 137 V CA -0.166 62.068 62.300 -0.112 0.000 0.887 137 V CB 2.029 33.818 31.823 -0.056 0.000 0.991 137 V HN 1.045 nan 8.190 nan 0.000 0.434 138 S N 1.868 117.480 115.700 -0.147 0.000 2.643 138 S HA 0.640 5.110 4.470 -0.000 0.000 0.270 138 S C -0.348 174.194 174.600 -0.097 0.000 1.166 138 S CA -0.192 57.981 58.200 -0.045 0.000 0.815 138 S CB 1.812 65.005 63.200 -0.011 0.000 1.139 138 S HN 1.059 nan 8.310 nan 0.000 0.472 139 T N -0.659 113.924 114.554 0.049 0.000 2.828 139 T HA 0.413 4.763 4.350 -0.000 0.000 0.290 139 T C 1.091 175.774 174.700 -0.029 0.000 1.019 139 T CA -0.198 61.930 62.100 0.047 0.000 1.031 139 T CB 0.719 69.649 68.868 0.104 0.000 1.001 139 T HN 0.823 nan 8.240 nan 0.000 0.531 140 R N 0.346 120.819 120.500 -0.046 0.000 2.096 140 R HA -0.098 4.242 4.340 -0.000 0.000 0.235 140 R C 2.578 178.840 176.300 -0.064 0.000 1.127 140 R CA 1.985 58.044 56.100 -0.067 0.000 0.968 140 R CB -0.840 29.419 30.300 -0.068 0.000 0.861 140 R HN 0.893 nan 8.270 nan 0.000 0.440 141 Q N -0.747 119.012 119.800 -0.068 0.000 2.061 141 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 141 Q C 1.393 177.360 176.000 -0.054 0.000 0.984 141 Q CA 2.279 58.035 55.803 -0.077 0.000 0.846 141 Q CB -0.129 28.543 28.738 -0.109 0.000 0.902 141 Q HN 0.389 nan 8.270 nan 0.000 0.421 142 T N 1.047 115.595 114.554 -0.010 0.000 2.746 142 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 142 T C 1.721 176.435 174.700 0.023 0.000 1.039 142 T CA 1.184 63.310 62.100 0.042 0.000 1.142 142 T CB -0.225 68.692 68.868 0.081 0.000 0.866 142 T HN 0.256 nan 8.240 nan 0.000 0.444 143 R N 1.264 121.756 120.500 -0.014 0.000 2.073 143 R HA -0.130 4.209 4.340 -0.000 0.000 0.234 143 R C 1.632 177.906 176.300 -0.044 0.000 1.134 143 R CA 1.778 57.858 56.100 -0.032 0.000 0.952 143 R CB -0.618 29.645 30.300 -0.062 0.000 0.850 143 R HN 0.319 nan 8.270 nan 0.000 0.433 144 D N 0.797 121.160 120.400 -0.061 0.000 2.117 144 D HA -0.132 4.508 4.640 -0.000 0.000 0.197 144 D C 2.062 178.301 176.300 -0.100 0.000 0.987 144 D CA 0.917 54.874 54.000 -0.070 0.000 0.829 144 D CB -0.228 40.529 40.800 -0.072 0.000 0.961 144 D HN 0.256 nan 8.370 nan 0.000 0.460 145 L N 0.096 121.216 121.223 -0.171 0.000 2.141 145 L HA -0.064 4.276 4.340 -0.000 0.000 0.209 145 L C 2.468 179.156 176.870 -0.304 0.000 1.094 145 L CA 0.562 55.179 54.840 -0.371 0.000 0.763 145 L CB -0.223 41.407 42.059 -0.716 0.000 0.908 145 L HN 0.066 nan 8.230 nan 0.000 0.437 146 M N -0.131 119.438 119.600 -0.051 0.000 2.132 146 M HA -0.239 4.241 4.480 -0.000 0.000 0.263 146 M C 2.331 178.721 176.300 0.150 0.000 1.065 146 M CA 1.692 57.111 55.300 0.199 0.000 1.122 146 M CB 0.014 32.717 32.600 0.173 0.000 1.365 146 M HN 0.055 nan 8.290 nan 0.000 0.411 147 K N -0.266 120.159 120.400 0.041 0.000 2.057 147 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 147 K C 1.925 178.566 176.600 0.069 0.000 1.049 147 K CA 1.927 58.238 56.287 0.039 0.000 0.931 147 K CB -0.060 32.438 32.500 -0.003 0.000 0.714 147 K HN 0.494 nan 8.250 nan 0.000 0.440 148 S N -0.514 115.204 115.700 0.031 0.000 2.425 148 S HA -0.035 4.435 4.470 -0.000 0.000 0.225 148 S C 0.890 175.532 174.600 0.070 0.000 1.024 148 S CA 1.105 59.323 58.200 0.030 0.000 0.951 148 S CB 0.148 63.338 63.200 -0.017 0.000 0.796 148 S HN 0.261 nan 8.310 nan 0.000 0.498 149 D N -0.827 119.632 120.400 0.097 0.000 2.500 149 D HA 0.203 4.843 4.640 -0.000 0.000 0.217 149 D C 0.914 177.390 176.300 0.294 0.000 1.159 149 D CA -0.312 53.779 54.000 0.153 0.000 0.828 149 D CB -0.240 40.605 40.800 0.074 0.000 1.039 149 D HN 0.404 nan 8.370 nan 0.000 0.512 150 W N 2.148 123.538 121.300 0.150 0.000 2.318 150 W HA -0.285 4.374 4.660 -0.000 0.000 0.313 150 W C 1.820 178.422 176.519 0.139 0.000 1.221 150 W CA 2.032 59.479 57.345 0.170 0.000 1.266 150 W CB -0.075 29.466 29.460 0.134 0.000 1.150 150 W HN 0.049 nan 8.180 nan 0.000 0.496 151 A N 0.357 123.267 122.820 0.149 0.000 1.940 151 A HA -0.296 4.024 4.320 -0.000 0.000 0.219 151 A C 1.940 179.512 177.584 -0.019 0.000 1.176 151 A CA 2.062 54.117 52.037 0.030 0.000 0.631 151 A CB -1.169 17.898 19.000 0.112 0.000 0.814 151 A HN 0.562 nan 8.150 nan 0.000 0.446 152 E N -0.670 119.558 120.200 0.046 0.000 2.051 152 E HA -0.213 4.136 4.350 -0.000 0.000 0.192 152 E C 1.813 178.446 176.600 0.055 0.000 0.991 152 E CA 1.523 57.971 56.400 0.079 0.000 0.799 152 E CB -0.217 29.567 29.700 0.139 0.000 0.748 152 E HN 0.486 nan 8.360 nan 0.000 0.449 153 I N 0.314 120.848 120.570 -0.060 0.000 2.315 153 I HA -0.185 3.984 4.170 -0.000 0.000 0.248 153 I C 2.054 178.004 176.117 -0.278 0.000 1.117 153 I CA 0.795 61.958 61.300 -0.229 0.000 1.404 153 I CB -0.069 37.636 38.000 -0.491 0.000 1.071 153 I HN 0.019 nan 8.210 nan 0.000 0.419 154 V N 1.099 120.748 119.914 -0.441 0.000 2.295 154 V HA -0.283 3.836 4.120 -0.000 0.000 0.246 154 V C 2.742 178.758 176.094 -0.129 0.000 1.049 154 V CA 1.824 63.913 62.300 -0.352 0.000 1.024 154 V CB -1.498 30.078 31.823 -0.411 0.000 0.648 154 V HN 0.549 nan 8.190 nan 0.000 0.447 155 A N -0.590 122.193 122.820 -0.062 0.000 1.933 155 A HA -0.244 4.075 4.320 -0.000 0.000 0.218 155 A C 2.117 179.705 177.584 0.008 0.000 1.175 155 A CA 2.043 54.077 52.037 -0.005 0.000 0.628 155 A CB -0.705 18.313 19.000 0.030 0.000 0.814 155 A HN 0.546 nan 8.150 nan 0.000 0.444 156 F N 1.296 121.205 119.950 -0.068 0.000 2.146 156 F HA -0.133 4.394 4.527 -0.000 0.000 0.298 156 F C 2.442 178.188 175.800 -0.089 0.000 1.096 156 F CA 2.227 60.206 58.000 -0.034 0.000 1.275 156 F CB -0.583 38.463 39.000 0.077 0.000 1.008 156 F HN 0.199 nan 8.300 nan 0.000 0.480 157 T N 0.615 115.109 114.554 -0.100 0.000 2.759 157 T HA -0.190 4.160 4.350 -0.000 0.000 0.269 157 T C 1.950 176.448 174.700 -0.337 0.000 1.042 157 T CA 1.695 63.619 62.100 -0.293 0.000 1.140 157 T CB -0.291 68.278 68.868 -0.498 0.000 0.864 157 T HN 0.279 nan 8.240 nan 0.000 0.455 158 R N 0.603 120.977 120.500 -0.211 0.000 2.236 158 R HA 0.136 4.475 4.340 -0.000 0.000 0.208 158 R C 2.471 178.685 176.300 -0.143 0.000 1.036 158 R CA 0.489 56.514 56.100 -0.124 0.000 1.001 158 R CB 0.019 30.301 30.300 -0.029 0.000 0.896 158 R HN 0.339 nan 8.270 nan 0.000 0.464 159 K N -0.035 120.236 120.400 -0.214 0.000 2.009 159 K HA -0.105 4.215 4.320 -0.000 0.000 0.210 159 K C 2.090 178.563 176.600 -0.212 0.000 1.049 159 K CA 1.673 57.831 56.287 -0.215 0.000 0.929 159 K CB -0.231 32.087 32.500 -0.303 0.000 0.714 159 K HN 0.280 nan 8.250 nan 0.000 0.440 160 G N 0.553 109.181 108.800 -0.287 0.000 2.464 160 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.217 160 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.217 160 G C 0.723 175.541 174.900 -0.136 0.000 1.138 160 G CA 0.190 45.166 45.100 -0.207 0.000 0.793 160 G HN 0.104 nan 8.290 nan 0.000 0.539 161 L N 0.913 122.046 121.223 -0.151 0.000 2.529 161 L HA 0.297 4.637 4.340 -0.000 0.000 0.246 161 L C -1.890 174.960 176.870 -0.034 0.000 1.394 161 L CA -1.504 53.284 54.840 -0.087 0.000 0.906 161 L CB 2.536 44.490 42.059 -0.175 0.000 1.170 161 L HN -0.105 nan 8.230 nan 0.000 0.501 162 P HA -0.201 nan 4.420 nan 0.000 0.219 162 P C 1.285 178.609 177.300 0.040 0.000 1.146 162 P CA 1.087 64.187 63.100 0.000 0.000 0.808 162 P CB 0.187 31.883 31.700 -0.008 0.000 0.779 163 E N -0.681 119.563 120.200 0.073 0.000 2.333 163 E HA -0.202 4.148 4.350 -0.000 0.000 0.198 163 E C 0.435 177.130 176.600 0.158 0.000 1.007 163 E CA 0.329 56.799 56.400 0.117 0.000 0.845 163 E CB -1.216 28.572 29.700 0.146 0.000 0.766 163 E HN 0.314 nan 8.360 nan 0.000 0.507 164 Y N 3.868 124.137 120.300 -0.051 0.000 2.425 164 Y HA 0.139 4.689 4.550 -0.000 0.000 0.331 164 Y C -2.032 173.800 175.900 -0.114 0.000 1.157 164 Y CA -2.218 55.741 58.100 -0.235 0.000 1.372 164 Y CB 0.585 38.757 38.460 -0.481 0.000 1.253 164 Y HN -0.072 nan 8.280 nan 0.000 0.536 165 P HA -0.008 nan 4.420 nan 0.000 0.274 165 P C -0.994 176.214 177.300 -0.153 0.000 1.231 165 P CA -0.173 62.762 63.100 -0.275 0.000 0.790 165 P CB 0.771 32.299 31.700 -0.286 0.000 0.951 166 D N 2.329 122.713 120.400 -0.026 0.000 2.545 166 D HA 0.121 4.761 4.640 -0.000 0.000 0.227 166 D C -0.135 176.215 176.300 0.083 0.000 1.150 166 D CA 0.010 54.036 54.000 0.042 0.000 1.046 166 D CB -0.952 39.873 40.800 0.041 0.000 1.098 166 D HN 0.213 nan 8.370 nan 0.000 0.502 167 L N 4.078 125.386 121.223 0.142 0.000 2.410 167 L HA 0.277 4.617 4.340 -0.000 0.000 0.273 167 L C -1.592 175.529 176.870 0.419 0.000 1.152 167 L CA -1.698 53.297 54.840 0.258 0.000 0.855 167 L CB 0.419 42.719 42.059 0.402 0.000 1.129 167 L HN 0.215 nan 8.230 nan 0.000 0.463 168 P HA 0.012 nan 4.420 nan 0.000 0.269 168 P C -0.386 177.015 177.300 0.168 0.000 1.215 168 P CA -0.648 62.595 63.100 0.237 0.000 0.780 168 P CB 0.538 32.301 31.700 0.105 0.000 0.898 169 L N 3.522 124.764 121.223 0.033 0.000 2.578 169 L HA 0.051 4.390 4.340 -0.000 0.000 0.279 169 L C -0.651 176.022 176.870 -0.328 0.000 1.227 169 L CA 0.686 55.277 54.840 -0.416 0.000 0.900 169 L CB -0.140 41.827 42.059 -0.154 0.000 1.144 169 L HN 0.083 nan 8.230 nan 0.000 0.496 170 V N 7.092 126.717 119.914 -0.482 0.000 2.462 170 V HA 0.327 4.447 4.120 -0.000 0.000 0.288 170 V C 0.033 175.958 176.094 -0.282 0.000 1.020 170 V CA -0.637 61.498 62.300 -0.274 0.000 0.857 170 V CB 1.267 32.980 31.823 -0.184 0.000 1.013 170 V HN 0.642 nan 8.190 nan 0.000 0.431 171 L N 5.780 126.888 121.223 -0.192 0.000 2.439 171 L HA 0.486 4.826 4.340 -0.000 0.000 0.261 171 L C -2.107 174.696 176.870 -0.112 0.000 1.153 171 L CA -1.753 52.996 54.840 -0.152 0.000 0.808 171 L CB 1.123 43.114 42.059 -0.113 0.000 1.126 171 L HN 0.360 nan 8.230 nan 0.000 0.460 172 P HA 0.006 nan 4.420 nan 0.000 0.266 172 P C -0.623 176.614 177.300 -0.104 0.000 1.195 172 P CA 0.012 63.056 63.100 -0.094 0.000 0.768 172 P CB 0.343 31.985 31.700 -0.096 0.000 0.838 173 N N 0.816 119.453 118.700 -0.105 0.000 2.236 173 N HA 0.052 4.792 4.740 -0.000 0.000 0.196 173 N C -0.576 174.847 175.510 -0.145 0.000 1.114 173 N CA 0.229 53.213 53.050 -0.110 0.000 0.859 173 N CB 0.091 38.527 38.487 -0.085 0.000 0.982 173 N HN 0.091 nan 8.380 nan 0.000 0.493 174 V N 1.153 120.953 119.914 -0.190 0.000 2.409 174 V HA 0.464 4.584 4.120 -0.000 0.000 0.290 174 V C -0.838 174.999 176.094 -0.428 0.000 1.017 174 V CA -0.847 61.277 62.300 -0.294 0.000 0.841 174 V CB 1.864 33.530 31.823 -0.261 0.000 1.003 174 V HN -0.084 nan 8.190 nan 0.000 0.426 175 V N 4.522 124.141 119.914 -0.491 0.000 2.588 175 V HA 0.563 4.683 4.120 -0.000 0.000 0.304 175 V C -0.719 175.038 176.094 -0.563 0.000 1.042 175 V CA -0.701 61.339 62.300 -0.433 0.000 0.877 175 V CB 2.055 33.737 31.823 -0.235 0.000 0.996 175 V HN 0.798 nan 8.190 nan 0.000 0.425 176 H N 2.804 121.706 119.070 -0.281 0.000 2.466 176 H HA 0.381 4.937 4.556 -0.000 0.000 0.338 176 H C -0.104 175.166 175.328 -0.097 0.000 1.091 176 H CA -0.595 55.320 56.048 -0.222 0.000 1.207 176 H CB 2.429 31.957 29.762 -0.390 0.000 1.466 176 H HN 0.645 nan 8.280 nan 0.000 0.493 177 D N 1.911 122.351 120.400 0.067 0.000 2.347 177 D HA 0.050 4.690 4.640 -0.000 0.000 0.213 177 D C 1.299 177.631 176.300 0.054 0.000 0.985 177 D CA 0.476 54.495 54.000 0.030 0.000 0.879 177 D CB 1.007 41.811 40.800 0.007 0.000 0.919 177 D HN 0.682 nan 8.370 nan 0.000 0.526 178 G N -0.271 108.601 108.800 0.120 0.000 3.243 178 G HA2 0.253 4.212 3.960 -0.000 0.000 0.248 178 G HA3 0.253 4.212 3.960 -0.000 0.000 0.248 178 G C -0.842 174.195 174.900 0.228 0.000 1.267 178 G CA -0.485 44.692 45.100 0.128 0.000 0.906 178 G HN -0.193 nan 8.290 nan 0.000 0.592 179 D N -0.019 120.494 120.400 0.188 0.000 2.360 179 D HA 0.530 5.170 4.640 -0.000 0.000 0.242 179 D C -0.338 176.055 176.300 0.155 0.000 1.184 179 D CA 0.655 54.755 54.000 0.167 0.000 0.930 179 D CB 0.978 41.846 40.800 0.113 0.000 1.161 179 D HN 0.333 nan 8.370 nan 0.000 0.447 180 F N -2.562 117.312 119.950 -0.127 0.000 2.693 180 F HA 0.559 5.086 4.527 -0.000 0.000 0.309 180 F C -0.695 174.982 175.800 -0.204 0.000 1.129 180 F CA -1.117 56.710 58.000 -0.288 0.000 0.948 180 F CB 1.064 39.574 39.000 -0.817 0.000 1.315 180 F HN 0.239 nan 8.300 nan 0.000 0.447 181 T N 0.184 114.694 114.554 -0.074 0.000 2.916 181 T HA 0.888 5.237 4.350 -0.000 0.000 0.292 181 T C -1.236 173.447 174.700 -0.027 0.000 1.055 181 T CA -0.778 61.250 62.100 -0.121 0.000 1.009 181 T CB 2.039 70.845 68.868 -0.104 0.000 1.118 181 T HN 0.879 nan 8.240 nan 0.000 0.497 182 L N 0.615 121.783 121.223 -0.091 0.000 2.341 182 L HA 0.554 4.894 4.340 -0.000 0.000 0.254 182 L C -0.401 176.381 176.870 -0.147 0.000 1.040 182 L CA -1.336 53.461 54.840 -0.072 0.000 0.837 182 L CB 1.779 43.803 42.059 -0.059 0.000 1.425 182 L HN 0.720 nan 8.230 nan 0.000 0.414 183 Q N 1.396 121.129 119.800 -0.112 0.000 2.463 183 Q HA -0.181 4.159 4.340 -0.000 0.000 0.299 183 Q C -0.655 175.294 176.000 -0.085 0.000 1.353 183 Q CA 0.790 56.519 55.803 -0.123 0.000 0.828 183 Q CB -1.308 27.216 28.738 -0.356 0.000 1.157 183 Q HN 0.769 nan 8.270 nan 0.000 0.436 184 E N -2.394 117.781 120.200 -0.041 0.000 2.360 184 E HA -0.288 4.061 4.350 -0.000 0.000 0.238 184 E C 0.875 177.451 176.600 -0.041 0.000 1.186 184 E CA 1.570 57.957 56.400 -0.022 0.000 0.719 184 E CB -1.977 27.728 29.700 0.008 0.000 1.236 184 E HN 1.038 nan 8.360 nan 0.000 0.386 185 G N -0.235 108.522 108.800 -0.072 0.000 2.179 185 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.260 185 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.260 185 G C 0.876 175.705 174.900 -0.119 0.000 0.977 185 G CA 0.673 45.724 45.100 -0.082 0.000 0.641 185 G HN 0.216 nan 8.290 nan 0.000 0.533 186 K N -0.326 119.976 120.400 -0.164 0.000 2.400 186 K HA 0.366 4.686 4.320 -0.000 0.000 0.194 186 K C 0.836 177.221 176.600 -0.358 0.000 1.033 186 K CA 0.437 56.605 56.287 -0.198 0.000 1.021 186 K CB 0.645 33.070 32.500 -0.126 0.000 0.808 186 K HN 0.421 nan 8.250 nan 0.000 0.505 187 V N 2.485 122.135 119.914 -0.441 0.000 2.378 187 V HA 0.353 4.472 4.120 -0.000 0.000 0.288 187 V C -0.315 175.525 176.094 -0.424 0.000 1.016 187 V CA -0.819 61.142 62.300 -0.564 0.000 0.840 187 V CB 1.603 33.120 31.823 -0.511 0.000 0.994 187 V HN 0.038 nan 8.190 nan 0.000 0.431 188 R N 3.579 123.830 120.500 -0.416 0.000 2.422 188 R HA 0.734 5.073 4.340 -0.000 0.000 0.307 188 R C -0.432 175.751 176.300 -0.195 0.000 1.004 188 R CA -0.376 55.584 56.100 -0.234 0.000 0.882 188 R CB 2.108 32.374 30.300 -0.056 0.000 1.164 188 R HN 0.759 nan 8.270 nan 0.000 0.489 189 A N 3.995 126.528 122.820 -0.477 0.000 2.301 189 A HA 0.758 5.078 4.320 -0.000 0.000 0.312 189 A C -0.575 176.848 177.584 -0.268 0.000 1.182 189 A CA -0.460 51.231 52.037 -0.577 0.000 0.826 189 A CB 0.268 18.451 19.000 -1.361 0.000 1.134 189 A HN 0.676 nan 8.150 nan 0.000 0.501 190 F N 0.002 119.847 119.950 -0.176 0.000 2.668 190 F HA 0.632 5.159 4.527 -0.000 0.000 0.309 190 F C -1.303 174.574 175.800 0.128 0.000 1.117 190 F CA -1.488 56.499 58.000 -0.022 0.000 0.951 190 F CB 1.076 40.063 39.000 -0.021 0.000 1.323 190 F HN 0.567 nan 8.300 nan 0.000 0.451 191 Y N 1.935 122.335 120.300 0.165 0.000 2.328 191 Y HA 0.692 5.242 4.550 -0.000 0.000 0.337 191 Y C -0.078 175.962 175.900 0.233 0.000 1.008 191 Y CA -0.577 57.587 58.100 0.107 0.000 1.129 191 Y CB 2.000 40.508 38.460 0.081 0.000 1.185 191 Y HN 0.971 nan 8.280 nan 0.000 0.476 192 A N 4.226 126.885 122.820 -0.268 0.000 2.571 192 A HA 0.674 4.994 4.320 -0.000 0.000 0.274 192 A C 0.646 177.953 177.584 -0.463 0.000 1.196 192 A CA 0.297 52.239 52.037 -0.159 0.000 0.957 192 A CB -0.654 18.448 19.000 0.170 0.000 1.150 192 A HN 1.645 nan 8.150 nan 0.000 0.539 193 G N -0.109 107.964 108.800 -1.212 0.000 2.479 193 G HA2 0.109 4.069 3.960 -0.000 0.000 0.686 193 G HA3 0.109 4.069 3.960 -0.000 0.000 0.686 193 G C -3.486 171.165 174.900 -0.415 0.000 1.295 193 G CA -0.426 44.216 45.100 -0.763 0.000 0.922 193 G HN 0.187 nan 8.290 nan 0.000 0.582 194 P HA 0.611 nan 4.420 nan 0.000 0.277 194 P C 0.343 177.526 177.300 -0.196 0.000 1.240 194 P CA 0.938 63.986 63.100 -0.087 0.000 0.798 194 P CB 1.924 33.629 31.700 0.009 0.000 0.979 195 A N 1.692 124.332 122.820 -0.301 0.000 1.729 195 A HA 0.082 4.402 4.320 -0.000 0.000 0.168 195 A C 1.821 179.087 177.584 -0.529 0.000 1.446 195 A CA 0.189 51.799 52.037 -0.711 0.000 2.617 195 A CB -0.958 17.370 19.000 -1.120 0.000 2.901 195 A HN 0.657 nan 8.150 nan 0.000 1.227 196 H N 1.501 120.194 119.070 -0.628 0.000 2.387 196 H HA -0.007 4.549 4.556 -0.000 0.000 0.299 196 H C 0.640 175.952 175.328 -0.027 0.000 1.090 196 H CA 2.498 58.490 56.048 -0.094 0.000 1.332 196 H CB 0.007 29.734 29.762 -0.058 0.000 1.386 196 H HN 0.667 nan 8.280 nan 0.000 0.516 197 T N -3.433 110.996 114.554 -0.208 0.000 2.888 197 T HA 0.316 4.666 4.350 -0.000 0.000 0.288 197 T C -2.196 172.483 174.700 -0.034 0.000 1.063 197 T CA -1.804 60.213 62.100 -0.137 0.000 1.010 197 T CB 2.125 70.867 68.868 -0.209 0.000 1.214 197 T HN -0.167 nan 8.240 nan 0.000 0.533 198 P HA 0.024 nan 4.420 nan 0.000 0.223 198 P C 0.851 178.215 177.300 0.106 0.000 1.151 198 P CA 0.908 64.045 63.100 0.061 0.000 0.787 198 P CB 0.060 31.796 31.700 0.060 0.000 0.788 199 D N -2.089 118.363 120.400 0.087 0.000 2.441 199 D HA 0.064 4.704 4.640 -0.000 0.000 0.210 199 D C 0.997 177.344 176.300 0.079 0.000 1.102 199 D CA -0.038 54.031 54.000 0.114 0.000 0.840 199 D CB -0.642 40.212 40.800 0.089 0.000 0.990 199 D HN -0.082 nan 8.370 nan 0.000 0.505 200 G N 2.006 110.781 108.800 -0.041 0.000 2.305 200 G HA2 0.375 4.335 3.960 -0.000 0.000 0.243 200 G HA3 0.375 4.335 3.960 -0.000 0.000 0.243 200 G C 0.537 175.272 174.900 -0.275 0.000 1.288 200 G CA -0.300 44.695 45.100 -0.175 0.000 0.901 200 G HN 0.434 nan 8.290 nan 0.000 0.516 201 I N -0.592 119.811 120.570 -0.278 0.000 2.707 201 I HA 0.765 4.935 4.170 -0.000 0.000 0.309 201 I C -0.738 175.015 176.117 -0.606 0.000 1.001 201 I CA -1.320 59.772 61.300 -0.346 0.000 1.129 201 I CB 1.706 39.628 38.000 -0.129 0.000 1.308 201 I HN 0.226 nan 8.210 nan 0.000 0.466 202 F N 2.576 122.164 119.950 -0.604 0.000 2.399 202 F HA 0.663 5.190 4.527 -0.000 0.000 0.328 202 F C 0.057 175.538 175.800 -0.531 0.000 1.084 202 F CA -0.715 56.904 58.000 -0.634 0.000 1.053 202 F CB 1.845 40.270 39.000 -0.959 0.000 1.209 202 F HN 0.120 nan 8.300 nan 0.000 0.502 203 V N 2.221 122.155 119.914 0.034 0.000 2.588 203 V HA 0.319 4.439 4.120 -0.000 0.000 0.304 203 V C -1.447 174.687 176.094 0.068 0.000 1.042 203 V CA -0.972 61.304 62.300 -0.040 0.000 0.877 203 V CB 1.643 33.405 31.823 -0.101 0.000 0.996 203 V HN 0.588 nan 8.190 nan 0.000 0.425 204 Y N 4.892 125.088 120.300 -0.173 0.000 2.393 204 Y HA 0.801 5.351 4.550 -0.000 0.000 0.341 204 Y C -1.114 174.563 175.900 -0.372 0.000 0.988 204 Y CA -1.550 56.508 58.100 -0.071 0.000 1.078 204 Y CB 1.629 40.163 38.460 0.124 0.000 1.203 204 Y HN 0.517 nan 8.280 nan 0.000 0.453 210 D N 0.992 121.368 120.400 -0.040 0.000 2.144 210 D HA -0.030 4.610 4.640 -0.000 0.000 0.200 210 D C 0.589 176.905 176.300 0.028 0.000 0.978 210 D CA 1.343 55.358 54.000 0.026 0.000 0.833 210 D CB 0.308 41.153 40.800 0.074 0.000 0.961 210 D HN 0.488 nan 8.370 nan 0.000 0.470 216 V N 1.508 121.531 119.914 0.182 0.000 2.495 216 V HA 0.522 4.642 4.120 -0.000 0.000 0.298 216 V C -0.612 175.774 176.094 0.486 0.000 1.031 216 V CA -0.823 61.636 62.300 0.264 0.000 0.871 216 V CB 1.993 33.890 31.823 0.122 0.000 0.988 216 V HN 0.334 nan 8.190 nan 0.000 0.432 217 L N 5.225 126.717 121.223 0.449 0.000 2.313 217 L HA 0.544 4.884 4.340 -0.000 0.000 0.283 217 L C -0.873 176.266 176.870 0.449 0.000 1.013 217 L CA -0.403 54.728 54.840 0.484 0.000 0.816 217 L CB 1.229 43.478 42.059 0.318 0.000 1.236 217 L HN 0.647 nan 8.230 nan 0.000 0.419 218 Y N 3.821 124.339 120.300 0.363 0.000 2.436 218 Y HA 0.429 4.979 4.550 -0.000 0.000 0.336 218 Y C 1.128 177.160 175.900 0.221 0.000 1.049 218 Y CA -0.168 58.089 58.100 0.262 0.000 1.294 218 Y CB 1.630 40.245 38.460 0.258 0.000 1.179 218 Y HN 0.746 nan 8.280 nan 0.000 0.520 219 G N 4.542 113.174 108.800 -0.280 0.000 2.880 219 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.209 219 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.209 219 G C 0.515 175.052 174.900 -0.605 0.000 1.157 219 G CA 0.433 45.399 45.100 -0.225 0.000 0.779 219 G HN 0.819 nan 8.290 nan 0.000 0.539 220 N N -1.001 116.894 118.700 -1.343 0.000 2.615 220 N HA -0.255 4.485 4.740 -0.000 0.000 0.167 220 N C 1.263 176.441 175.510 -0.554 0.000 0.858 220 N CA 1.261 53.727 53.050 -0.972 0.000 0.890 220 N CB -1.215 36.878 38.487 -0.656 0.000 0.837 220 N HN 0.049 nan 8.380 nan 0.000 0.671 221 C N 0.313 119.345 119.300 -0.446 0.000 2.466 221 C HA 0.087 4.547 4.460 -0.000 0.000 0.283 221 C C 2.604 177.319 174.990 -0.459 0.000 1.472 221 C CA 0.500 59.250 59.018 -0.447 0.000 1.765 221 C CB -1.773 25.446 27.740 -0.869 0.000 1.724 221 C HN 0.454 nan 8.230 nan 0.000 0.560 222 I N -0.052 120.267 120.570 -0.418 0.000 2.353 222 I HA -0.026 4.144 4.170 -0.000 0.000 0.248 222 I C 0.714 176.654 176.117 -0.295 0.000 1.119 222 I CA 1.248 62.367 61.300 -0.302 0.000 1.417 222 I CB -0.106 37.640 38.000 -0.424 0.000 1.078 222 I HN 0.214 nan 8.210 nan 0.000 0.421 223 L N 1.996 123.063 121.223 -0.260 0.000 2.362 223 L HA 0.502 4.842 4.340 -0.000 0.000 0.275 223 L C -0.521 176.249 176.870 -0.166 0.000 0.998 223 L CA -0.518 54.203 54.840 -0.199 0.000 0.820 223 L CB 1.652 43.700 42.059 -0.018 0.000 1.270 223 L HN 0.135 nan 8.230 nan 0.000 0.415 224 K N 1.206 121.544 120.400 -0.102 0.000 2.755 224 K HA 0.311 4.631 4.320 -0.000 0.000 0.294 224 K C -0.522 176.163 176.600 0.141 0.000 1.060 224 K CA -0.855 55.438 56.287 0.010 0.000 0.845 224 K CB 1.446 33.982 32.500 0.060 0.000 1.539 224 K HN 0.366 nan 8.250 nan 0.000 0.379 225 E N 0.568 120.832 120.200 0.107 0.000 2.122 225 E HA 0.047 4.397 4.350 -0.000 0.000 0.190 225 E C -0.076 176.717 176.600 0.322 0.000 0.977 225 E CA 0.840 57.315 56.400 0.125 0.000 0.820 225 E CB 0.310 30.042 29.700 0.053 0.000 0.770 225 E HN 0.251 nan 8.360 nan 0.000 0.462 232 G N 0.718 109.599 108.800 0.134 0.000 2.796 232 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.571 232 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.571 232 G C 0.013 174.985 174.900 0.121 0.000 1.370 232 G CA 0.036 45.218 45.100 0.137 0.000 0.856 232 G HN 0.343 nan 8.290 nan 0.000 0.538 233 N N -0.045 118.736 118.700 0.135 0.000 2.336 233 N HA 0.164 4.904 4.740 -0.000 0.000 0.189 233 N C 1.582 177.147 175.510 0.092 0.000 1.113 233 N CA 0.799 53.913 53.050 0.106 0.000 0.858 233 N CB -0.065 38.492 38.487 0.116 0.000 0.970 233 N HN 0.893 nan 8.380 nan 0.000 0.471 234 L N 0.211 121.513 121.223 0.132 0.000 4.040 234 L HA -0.278 4.062 4.340 -0.000 0.000 0.410 234 L C 1.011 177.879 176.870 -0.003 0.000 1.187 234 L CA 0.005 54.909 54.840 0.108 0.000 0.956 234 L CB -2.318 39.793 42.059 0.087 0.000 2.022 234 L HN 0.038 nan 8.230 nan 0.000 0.897 235 S N -0.910 114.730 115.700 -0.099 0.000 2.423 235 S HA -0.004 4.465 4.470 -0.000 0.000 0.231 235 S C 1.138 175.340 174.600 -0.663 0.000 1.014 235 S CA 1.580 59.536 58.200 -0.407 0.000 0.965 235 S CB -0.179 62.656 63.200 -0.609 0.000 0.785 235 S HN 0.559 nan 8.310 nan 0.000 0.495 236 F N 1.182 121.035 119.950 -0.162 0.000 2.678 236 F HA 0.532 5.059 4.527 -0.000 0.000 0.305 236 F C 1.075 176.814 175.800 -0.102 0.000 1.090 236 F CA -0.614 57.307 58.000 -0.131 0.000 1.272 236 F CB -0.124 38.803 39.000 -0.123 0.000 1.060 236 F HN 0.074 nan 8.300 nan 0.000 0.576 237 A N 0.029 122.885 122.820 0.060 0.000 2.304 237 A HA 0.356 4.676 4.320 -0.000 0.000 0.271 237 A C -0.398 177.250 177.584 0.107 0.000 1.091 237 A CA -0.300 51.803 52.037 0.110 0.000 0.812 237 A CB 0.242 19.399 19.000 0.262 0.000 1.056 237 A HN 0.086 nan 8.150 nan 0.000 0.489 238 D N 1.953 122.427 120.400 0.123 0.000 2.473 238 D HA 0.313 4.953 4.640 -0.000 0.000 0.226 238 D C 0.885 177.290 176.300 0.175 0.000 1.089 238 D CA -0.348 53.715 54.000 0.106 0.000 0.883 238 D CB 0.986 41.825 40.800 0.065 0.000 1.029 238 D HN 0.062 nan 8.370 nan 0.000 0.517 239 V N 4.395 124.400 119.914 0.152 0.000 2.407 239 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 239 V C 2.350 178.527 176.094 0.138 0.000 1.055 239 V CA 1.575 63.968 62.300 0.156 0.000 1.049 239 V CB -0.227 31.641 31.823 0.074 0.000 0.662 239 V HN 0.496 nan 8.190 nan 0.000 0.455 240 K N 0.071 120.530 120.400 0.098 0.000 2.116 240 K HA 0.037 4.357 4.320 -0.000 0.000 0.203 240 K C 2.233 178.891 176.600 0.098 0.000 1.052 240 K CA 1.219 57.554 56.287 0.079 0.000 0.952 240 K CB -0.284 32.246 32.500 0.051 0.000 0.729 240 K HN 0.453 nan 8.250 nan 0.000 0.446 241 A N 0.459 123.341 122.820 0.102 0.000 2.014 241 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 241 A C 1.818 179.478 177.584 0.127 0.000 1.163 241 A CA 0.792 52.880 52.037 0.085 0.000 0.652 241 A CB -0.536 18.495 19.000 0.051 0.000 0.808 241 A HN 0.264 nan 8.150 nan 0.000 0.449 242 Y N 1.461 121.795 120.300 0.057 0.000 2.040 242 Y HA -0.193 4.357 4.550 -0.000 0.000 0.275 242 Y C -0.353 175.599 175.900 0.087 0.000 1.171 242 Y CA 2.604 60.755 58.100 0.085 0.000 1.123 242 Y CB -0.988 37.547 38.460 0.124 0.000 0.963 242 Y HN 0.313 nan 8.280 nan 0.000 0.493 243 P HA -0.143 nan 4.420 nan 0.000 0.219 243 P C 0.988 178.365 177.300 0.129 0.000 1.150 243 P CA 1.793 65.010 63.100 0.195 0.000 0.814 243 P CB -0.126 31.640 31.700 0.111 0.000 0.787 244 Q N -0.614 119.248 119.800 0.103 0.000 2.170 244 Q HA -0.088 4.252 4.340 -0.000 0.000 0.203 244 Q C 2.175 178.204 176.000 0.048 0.000 0.976 244 Q CA 1.786 57.626 55.803 0.061 0.000 0.858 244 Q CB -0.907 27.859 28.738 0.047 0.000 0.907 244 Q HN 0.230 nan 8.270 nan 0.000 0.433 245 T N 1.264 115.851 114.554 0.054 0.000 2.777 245 T HA -0.065 4.285 4.350 -0.000 0.000 0.266 245 T C 1.775 176.521 174.700 0.076 0.000 1.040 245 T CA 0.849 62.968 62.100 0.031 0.000 1.141 245 T CB -0.128 68.723 68.868 -0.028 0.000 0.868 245 T HN 0.190 nan 8.240 nan 0.000 0.444 246 L N 0.693 121.993 121.223 0.129 0.000 2.201 246 L HA -0.028 4.312 4.340 -0.000 0.000 0.212 246 L C 2.751 179.645 176.870 0.041 0.000 1.105 246 L CA 0.978 55.887 54.840 0.115 0.000 0.775 246 L CB -0.451 41.723 42.059 0.192 0.000 0.913 246 L HN 0.174 nan 8.230 nan 0.000 0.440 247 E N 0.234 120.459 120.200 0.041 0.000 2.158 247 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 247 E C 2.279 178.873 176.600 -0.010 0.000 0.982 247 E CA 0.542 56.950 56.400 0.013 0.000 0.823 247 E CB 0.019 29.731 29.700 0.021 0.000 0.766 247 E HN 0.438 nan 8.360 nan 0.000 0.468 248 R N 0.536 121.033 120.500 -0.006 0.000 2.105 248 R HA -0.144 4.196 4.340 -0.000 0.000 0.239 248 R C 2.472 178.743 176.300 -0.048 0.000 1.135 248 R CA 1.001 57.088 56.100 -0.021 0.000 0.967 248 R CB -0.365 29.928 30.300 -0.012 0.000 0.861 248 R HN 0.089 nan 8.270 nan 0.000 0.442 249 L N 1.474 122.661 121.223 -0.061 0.000 2.005 249 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 249 L C 1.763 178.543 176.870 -0.151 0.000 1.072 249 L CA 1.855 56.610 54.840 -0.140 0.000 0.744 249 L CB -0.259 41.613 42.059 -0.311 0.000 0.895 249 L HN -0.076 nan 8.230 nan 0.000 0.433 250 K N -0.173 120.164 120.400 -0.106 0.000 2.152 250 K HA -0.109 4.211 4.320 -0.000 0.000 0.206 250 K C 1.962 178.509 176.600 -0.089 0.000 1.048 250 K CA 1.268 57.502 56.287 -0.089 0.000 0.933 250 K CB -0.393 32.079 32.500 -0.047 0.000 0.721 250 K HN 0.530 nan 8.250 nan 0.000 0.447 251 A N 0.909 123.681 122.820 -0.079 0.000 2.119 251 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 251 A C 1.918 179.440 177.584 -0.103 0.000 1.153 251 A CA 0.860 52.853 52.037 -0.074 0.000 0.692 251 A CB -0.414 18.554 19.000 -0.053 0.000 0.799 251 A HN 0.197 nan 8.150 nan 0.000 0.458 252 M N -0.888 118.623 119.600 -0.147 0.000 2.374 252 M HA -0.060 4.420 4.480 -0.000 0.000 0.264 252 M C 0.261 176.445 176.300 -0.193 0.000 1.067 252 M CA 1.049 56.227 55.300 -0.204 0.000 1.103 252 M CB -0.271 32.134 32.600 -0.325 0.000 1.402 252 M HN 0.289 nan 8.290 nan 0.000 0.444 253 K N 1.195 121.499 120.400 -0.159 0.000 3.077 253 K HA -0.161 4.159 4.320 -0.000 0.000 0.264 253 K C -0.862 175.645 176.600 -0.156 0.000 1.008 253 K CA 0.170 56.380 56.287 -0.128 0.000 0.740 253 K CB -2.262 30.184 32.500 -0.089 0.000 1.273 253 K HN 0.414 nan 8.250 nan 0.000 0.477 254 L N 1.182 122.256 121.223 -0.247 0.000 2.455 254 L HA 0.111 4.451 4.340 -0.000 0.000 0.272 254 L C -1.600 175.179 176.870 -0.152 0.000 1.174 254 L CA -1.817 52.820 54.840 -0.338 0.000 0.869 254 L CB -0.031 41.594 42.059 -0.724 0.000 1.130 254 L HN -0.106 nan 8.230 nan 0.000 0.474 255 P HA 0.183 nan 4.420 nan 0.000 0.264 255 P C -0.767 176.642 177.300 0.182 0.000 1.229 255 P CA 0.485 63.638 63.100 0.089 0.000 0.780 255 P CB 0.199 31.978 31.700 0.131 0.000 0.808 256 I N 3.802 124.443 120.570 0.120 0.000 2.447 256 I HA 0.241 4.411 4.170 -0.000 0.000 0.287 256 I C 1.052 177.239 176.117 0.116 0.000 1.023 256 I CA -0.496 60.902 61.300 0.163 0.000 1.083 256 I CB 2.347 40.415 38.000 0.113 0.000 1.245 256 I HN 0.189 nan 8.210 nan 0.000 0.434 257 K N 2.232 122.705 120.400 0.122 0.000 2.276 257 K HA 0.213 4.533 4.320 -0.000 0.000 0.198 257 K C 0.010 176.661 176.600 0.084 0.000 1.052 257 K CA 0.758 57.095 56.287 0.084 0.000 0.984 257 K CB 0.538 33.078 32.500 0.066 0.000 0.836 257 K HN 0.504 nan 8.250 nan 0.000 0.490 258 T N 0.909 115.528 114.554 0.109 0.000 2.921 258 T HA 0.351 4.701 4.350 -0.000 0.000 0.297 258 T C -1.163 173.627 174.700 0.150 0.000 1.013 258 T CA -0.614 61.550 62.100 0.107 0.000 0.990 258 T CB 2.420 71.334 68.868 0.076 0.000 1.023 258 T HN -0.284 nan 8.240 nan 0.000 0.447 259 V N 4.514 124.522 119.914 0.156 0.000 2.459 259 V HA 0.485 4.605 4.120 -0.000 0.000 0.295 259 V C -0.364 175.844 176.094 0.189 0.000 1.029 259 V CA -0.960 61.445 62.300 0.175 0.000 0.874 259 V CB 1.597 33.504 31.823 0.140 0.000 0.985 259 V HN 0.721 nan 8.190 nan 0.000 0.438 260 I N 4.339 125.035 120.570 0.210 0.000 2.297 260 I HA 0.348 4.518 4.170 -0.000 0.000 0.291 260 I C 1.019 177.225 176.117 0.149 0.000 1.033 260 I CA 0.117 61.548 61.300 0.219 0.000 1.253 260 I CB 0.877 39.057 38.000 0.300 0.000 1.396 260 I HN 0.715 nan 8.210 nan 0.000 0.476 261 G N 3.964 112.849 108.800 0.141 0.000 2.442 261 G HA2 0.338 4.298 3.960 -0.000 0.000 0.249 261 G HA3 0.338 4.298 3.960 -0.000 0.000 0.249 261 G C 0.939 175.842 174.900 0.006 0.000 1.263 261 G CA -0.251 44.872 45.100 0.038 0.000 0.846 261 G HN 0.812 nan 8.290 nan 0.000 0.555 262 G N 0.162 108.887 108.800 -0.125 0.000 2.712 262 G HA2 0.170 4.130 3.960 -0.000 0.000 0.212 262 G HA3 0.170 4.130 3.960 -0.000 0.000 0.212 262 G C 0.608 175.288 174.900 -0.367 0.000 1.142 262 G CA 0.196 45.163 45.100 -0.220 0.000 0.789 262 G HN 0.621 nan 8.290 nan 0.000 0.535 263 H N -0.748 118.322 119.070 0.000 0.000 2.941 263 H HA 0.268 4.824 4.556 -0.000 0.000 0.344 263 H C -0.144 175.238 175.328 0.089 0.000 1.235 263 H CA -0.366 55.716 56.048 0.058 0.000 1.149 263 H CB 1.789 31.579 29.762 0.046 0.000 1.885 263 H HN 0.050 nan 8.280 nan 0.000 0.558 264 D N -0.328 120.223 120.400 0.252 0.000 3.605 264 D HA -0.178 4.462 4.640 -0.000 0.000 0.258 264 D C -0.400 176.007 176.300 0.178 0.000 1.916 264 D CA 0.679 54.795 54.000 0.193 0.000 1.155 264 D CB -0.886 40.019 40.800 0.175 0.000 0.854 264 D HN 0.407 nan 8.370 nan 0.000 1.047 265 S N 2.363 118.176 115.700 0.188 0.000 2.488 265 S HA 0.232 4.701 4.470 -0.000 0.000 0.278 265 S C -1.118 173.606 174.600 0.206 0.000 1.259 265 S CA -0.857 57.435 58.200 0.153 0.000 1.061 265 S CB 1.478 64.730 63.200 0.086 0.000 0.910 265 S HN 0.293 nan 8.310 nan 0.000 0.491 266 P HA -0.005 nan 4.420 nan 0.000 0.220 266 P C 0.305 177.707 177.300 0.170 0.000 1.152 266 P CA 0.677 63.878 63.100 0.169 0.000 0.812 266 P CB 0.215 31.986 31.700 0.118 0.000 0.792 290 G N 0.131 109.029 108.800 0.163 0.000 2.543 290 G HA2 0.284 4.244 3.960 -0.000 0.000 0.290 290 G HA3 0.284 4.244 3.960 -0.000 0.000 0.290 290 G C -1.601 173.366 174.900 0.112 0.000 1.310 290 G CA -1.165 44.001 45.100 0.109 0.000 1.025 290 G HN 0.274 nan 8.290 nan 0.000 0.502 291 P HA -0.079 nan 4.420 nan 0.000 0.223 291 P C 1.325 178.666 177.300 0.068 0.000 1.144 291 P CA 0.967 64.110 63.100 0.071 0.000 0.783 291 P CB 0.173 31.904 31.700 0.052 0.000 0.771 292 E N -0.072 120.174 120.200 0.076 0.000 2.418 292 E HA -0.115 4.235 4.350 -0.000 0.000 0.197 292 E C 1.874 178.532 176.600 0.097 0.000 1.026 292 E CA 0.331 56.780 56.400 0.082 0.000 0.862 292 E CB -1.198 28.551 29.700 0.081 0.000 0.799 292 E HN 0.217 nan 8.360 nan 0.000 0.518 293 L N 1.218 122.484 121.223 0.072 0.000 2.127 293 L HA -0.138 4.202 4.340 -0.000 0.000 0.211 293 L C 2.255 179.201 176.870 0.125 0.000 1.089 293 L CA 1.308 56.165 54.840 0.028 0.000 0.757 293 L CB -0.344 41.668 42.059 -0.078 0.000 0.899 293 L HN 0.036 nan 8.230 nan 0.000 0.434 294 I N -0.579 120.056 120.570 0.108 0.000 2.127 294 I HA -0.330 3.840 4.170 -0.000 0.000 0.241 294 I C 2.071 178.275 176.117 0.146 0.000 1.075 294 I CA 1.789 63.163 61.300 0.123 0.000 1.334 294 I CB -0.649 37.389 38.000 0.063 0.000 1.040 294 I HN 0.323 nan 8.210 nan 0.000 0.405 295 D N -0.485 119.984 120.400 0.114 0.000 2.144 295 D HA -0.244 4.395 4.640 -0.000 0.000 0.199 295 D C 1.933 178.295 176.300 0.104 0.000 0.984 295 D CA 1.702 55.758 54.000 0.094 0.000 0.834 295 D CB -0.369 40.473 40.800 0.070 0.000 0.955 295 D HN 0.533 nan 8.370 nan 0.000 0.465 296 H N -0.123 118.972 119.070 0.041 0.000 2.290 296 H HA -0.220 4.336 4.556 -0.000 0.000 0.298 296 H C 2.066 177.402 175.328 0.012 0.000 1.087 296 H CA 1.743 57.804 56.048 0.021 0.000 1.291 296 H CB -0.327 29.446 29.762 0.018 0.000 1.369 296 H HN 0.111 nan 8.280 nan 0.000 0.492 297 Y N 0.861 121.210 120.300 0.082 0.000 2.314 297 Y HA -0.102 4.448 4.550 -0.000 0.000 0.293 297 Y C 2.679 178.531 175.900 -0.080 0.000 1.129 297 Y CA 1.643 59.739 58.100 -0.006 0.000 1.201 297 Y CB -0.050 38.455 38.460 0.074 0.000 0.999 297 Y HN 0.422 nan 8.280 nan 0.000 0.541 298 E N -0.103 120.154 120.200 0.094 0.000 2.058 298 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 298 E C 2.271 178.814 176.600 -0.094 0.000 0.997 298 E CA 1.161 57.584 56.400 0.038 0.000 0.801 298 E CB -0.255 29.494 29.700 0.081 0.000 0.746 298 E HN 0.530 nan 8.360 nan 0.000 0.450 299 A N 1.038 123.784 122.820 -0.123 0.000 1.902 299 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 299 A C 2.218 179.656 177.584 -0.243 0.000 1.181 299 A CA 1.209 53.152 52.037 -0.156 0.000 0.623 299 A CB -0.675 18.238 19.000 -0.145 0.000 0.818 299 A HN 0.300 nan 8.150 nan 0.000 0.443 300 L N -1.195 119.796 121.223 -0.387 0.000 2.017 300 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 300 L C 2.477 179.084 176.870 -0.438 0.000 1.073 300 L CA 1.287 55.851 54.840 -0.460 0.000 0.745 300 L CB -0.479 41.179 42.059 -0.668 0.000 0.894 300 L HN 0.409 nan 8.230 nan 0.000 0.432 301 I N -0.146 120.103 120.570 -0.535 0.000 2.546 301 I HA -0.202 3.968 4.170 -0.000 0.000 0.255 301 I C 2.245 178.235 176.117 -0.212 0.000 1.163 301 I CA 1.483 62.531 61.300 -0.420 0.000 1.457 301 I CB -0.334 37.342 38.000 -0.540 0.000 1.092 301 I HN 0.080 nan 8.210 nan 0.000 0.434 302 K N -0.004 120.296 120.400 -0.166 0.000 2.296 302 K HA 0.140 4.460 4.320 -0.000 0.000 0.200 302 K C 1.646 178.192 176.600 -0.090 0.000 1.048 302 K CA 0.874 57.106 56.287 -0.092 0.000 0.966 302 K CB -0.036 32.426 32.500 -0.063 0.000 0.754 302 K HN 0.342 nan 8.250 nan 0.000 0.466 303 A N 0.810 123.557 122.820 -0.122 0.000 2.345 303 A HA 0.350 4.670 4.320 -0.000 0.000 0.225 303 A C 0.572 178.098 177.584 -0.096 0.000 1.243 303 A CA -0.170 51.807 52.037 -0.099 0.000 0.875 303 A CB 0.019 18.956 19.000 -0.106 0.000 0.929 303 A HN 0.211 nan 8.150 nan 0.000 0.502 304 A N 0.153 122.908 122.820 -0.108 0.000 2.351 304 A HA 0.739 5.058 4.320 -0.000 0.000 0.257 304 A C -0.873 176.679 177.584 -0.054 0.000 1.087 304 A CA 0.061 52.043 52.037 -0.091 0.000 0.798 304 A CB -0.131 18.803 19.000 -0.108 0.000 1.033 304 A HN 1.034 nan 8.150 nan 0.000 0.488 305 P HA 0.000 nan 4.420 nan 0.000 0.216 305 P CA 0.000 nan 63.100 nan 0.000 0.800 305 P CB 0.000 nan 31.700 nan 0.000 0.726