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 1dk0_1_A DATA FIRST_RESID 2 DATA SEQUENCE AFSVNYDSSF GGYSIHDYLG QWASTFGDVN HTNGNVTDAN SGGFYGGSLS DATA SEQUENCE GSQYAISSTA NQVTAFVAGG NLTYTLFNEP AHTLYGQLDS LSFGDGLSGG DATA SEQUENCE DTSPYSIQVP DVSFGGLNLS SLQAQGHDGV VHQVVYGLMS GDTGALETAL DATA SEQUENCE NGILDDYGLS VNSTFDQVAA ATA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.715 177.584 0.218 0.000 1.274 2 A CA 0.000 52.149 52.037 0.186 0.000 0.836 2 A CB 0.000 19.071 19.000 0.118 0.000 0.831 3 F N 2.715 122.760 119.950 0.158 0.000 2.602 3 F HA 0.432 4.938 4.527 -0.035 0.000 0.367 3 F C 0.665 176.525 175.800 0.100 0.000 1.126 3 F CA 1.620 59.705 58.000 0.143 0.000 1.321 3 F CB 0.732 39.848 39.000 0.194 0.000 1.094 3 F HN 0.425 nan 8.300 nan 0.000 0.594 4 S N 5.612 120.858 115.700 -0.757 0.000 2.569 4 S HA 0.748 5.196 4.470 -0.037 0.000 0.280 4 S C -1.358 172.810 174.600 -0.720 0.000 1.111 4 S CA -0.941 56.923 58.200 -0.560 0.000 0.887 4 S CB 1.636 64.697 63.200 -0.231 0.000 1.095 4 S HN 0.811 nan 8.310 nan 0.000 0.476 5 V N 1.992 121.694 119.914 -0.354 0.000 2.656 5 V HA 0.619 4.717 4.120 -0.037 0.000 0.307 5 V C -1.398 174.676 176.094 -0.033 0.000 1.051 5 V CA -0.720 61.486 62.300 -0.157 0.000 0.893 5 V CB 1.850 33.722 31.823 0.083 0.000 0.999 5 V HN 1.033 nan 8.190 nan 0.000 0.426 6 N N 4.803 123.446 118.700 -0.094 0.000 2.296 6 N HA 0.600 5.318 4.740 -0.037 0.000 0.294 6 N C -2.002 173.432 175.510 -0.127 0.000 1.033 6 N CA -0.177 52.800 53.050 -0.121 0.000 0.839 6 N CB 2.367 40.754 38.487 -0.168 0.000 1.395 6 N HN 0.743 nan 8.380 nan 0.000 0.479 7 Y N -1.463 118.677 120.300 -0.266 0.000 2.544 7 Y HA 0.353 4.881 4.550 -0.037 0.000 0.342 7 Y C -0.624 175.152 175.900 -0.206 0.000 1.062 7 Y CA -1.371 56.506 58.100 -0.371 0.000 1.023 7 Y CB 0.458 38.542 38.460 -0.627 0.000 1.308 7 Y HN 0.349 nan 8.280 nan 0.000 0.457 8 D N 1.415 121.794 120.400 -0.036 0.000 2.525 8 D HA 0.086 4.703 4.640 -0.037 0.000 0.235 8 D C 1.158 177.450 176.300 -0.013 0.000 1.137 8 D CA 1.072 55.053 54.000 -0.031 0.000 0.868 8 D CB 1.128 41.962 40.800 0.057 0.000 1.180 8 D HN 0.731 nan 8.370 nan 0.000 0.465 9 S N 1.424 117.061 115.700 -0.105 0.000 2.474 9 S HA -0.197 4.250 4.470 -0.037 0.000 0.235 9 S C 1.922 176.495 174.600 -0.044 0.000 0.997 9 S CA 0.855 59.036 58.200 -0.031 0.000 0.949 9 S CB -0.481 62.675 63.200 -0.074 0.000 0.766 9 S HN 0.508 nan 8.310 nan 0.000 0.517 10 S N 0.961 116.523 115.700 -0.231 0.000 2.469 10 S HA 0.013 4.461 4.470 -0.037 0.000 0.238 10 S C 1.060 175.338 174.600 -0.537 0.000 0.998 10 S CA 0.437 58.405 58.200 -0.386 0.000 0.957 10 S CB -1.039 61.831 63.200 -0.550 0.000 0.764 10 S HN 0.615 nan 8.310 nan 0.000 0.514 11 F N 1.780 121.653 119.950 -0.129 0.000 2.692 11 F HA 0.399 4.904 4.527 -0.038 0.000 0.303 11 F C 2.332 178.124 175.800 -0.014 0.000 1.114 11 F CA -0.263 57.559 58.000 -0.296 0.000 1.361 11 F CB -0.363 38.186 39.000 -0.751 0.000 1.063 11 F HN 0.314 nan 8.300 nan 0.000 0.550 12 G N 0.502 109.440 108.800 0.230 0.000 2.440 12 G HA2 -0.218 3.719 3.960 -0.037 0.000 0.218 12 G HA3 -0.218 3.719 3.960 -0.037 0.000 0.218 12 G C 1.881 176.928 174.900 0.245 0.000 1.154 12 G CA 0.925 46.176 45.100 0.252 0.000 0.767 12 G HN 0.482 nan 8.290 nan 0.000 0.552 13 G N -1.279 107.696 108.800 0.292 0.000 3.189 13 G HA2 0.337 4.275 3.960 -0.037 0.000 0.225 13 G HA3 0.337 4.275 3.960 -0.037 0.000 0.225 13 G C 0.022 175.112 174.900 0.318 0.000 1.159 13 G CA -0.662 44.586 45.100 0.247 0.000 0.763 13 G HN 0.403 nan 8.290 nan 0.000 0.549 14 Y N 1.691 122.142 120.300 0.251 0.000 2.304 14 Y HA 0.321 4.850 4.550 -0.035 0.000 0.327 14 Y C 1.362 177.391 175.900 0.214 0.000 1.209 14 Y CA -0.752 57.522 58.100 0.290 0.000 1.299 14 Y CB 1.194 39.942 38.460 0.479 0.000 1.249 14 Y HN 0.127 nan 8.280 nan 0.000 0.519 15 S N 1.784 117.637 115.700 0.256 0.000 2.624 15 S HA 0.184 4.632 4.470 -0.037 0.000 0.263 15 S C 0.975 175.618 174.600 0.072 0.000 1.287 15 S CA -0.637 57.618 58.200 0.093 0.000 0.990 15 S CB 0.635 63.883 63.200 0.081 0.000 0.950 15 S HN 0.704 nan 8.310 nan 0.000 0.561 16 I N 0.496 120.961 120.570 -0.175 0.000 2.226 16 I HA -0.173 3.975 4.170 -0.037 0.000 0.245 16 I C 2.665 178.855 176.117 0.120 0.000 1.100 16 I CA 1.980 63.186 61.300 -0.157 0.000 1.374 16 I CB -0.651 37.221 38.000 -0.213 0.000 1.057 16 I HN 0.886 nan 8.210 nan 0.000 0.413 17 H N 1.393 120.463 119.070 0.001 0.000 2.319 17 H HA -0.222 4.312 4.556 -0.037 0.000 0.299 17 H C 1.832 177.203 175.328 0.071 0.000 1.092 17 H CA 2.181 58.239 56.048 0.017 0.000 1.302 17 H CB -0.125 29.631 29.762 -0.011 0.000 1.373 17 H HN 0.235 nan 8.280 nan 0.000 0.497 18 D N -0.535 119.932 120.400 0.111 0.000 2.106 18 D HA -0.228 4.389 4.640 -0.037 0.000 0.191 18 D C 2.007 178.432 176.300 0.209 0.000 0.997 18 D CA 1.616 55.680 54.000 0.106 0.000 0.834 18 D CB -0.825 40.080 40.800 0.175 0.000 0.956 18 D HN 0.488 nan 8.370 nan 0.000 0.448 19 Y N 1.271 121.764 120.300 0.323 0.000 2.145 19 Y HA -0.147 4.381 4.550 -0.038 0.000 0.286 19 Y C 2.271 178.187 175.900 0.026 0.000 1.145 19 Y CA 1.326 59.548 58.100 0.203 0.000 1.148 19 Y CB -0.426 38.084 38.460 0.084 0.000 0.981 19 Y HN -0.082 nan 8.280 nan 0.000 0.507 20 L N -0.492 120.672 121.223 -0.098 0.000 2.083 20 L HA -0.149 4.169 4.340 -0.037 0.000 0.209 20 L C 2.729 179.489 176.870 -0.184 0.000 1.083 20 L CA 1.195 55.900 54.840 -0.224 0.000 0.752 20 L CB -1.221 40.748 42.059 -0.150 0.000 0.899 20 L HN 0.416 nan 8.230 nan 0.000 0.433 21 G N -0.685 107.980 108.800 -0.225 0.000 2.446 21 G HA2 -0.341 3.597 3.960 -0.037 0.000 0.217 21 G HA3 -0.341 3.597 3.960 -0.037 0.000 0.217 21 G C 1.482 176.306 174.900 -0.126 0.000 1.168 21 G CA 0.830 45.817 45.100 -0.188 0.000 0.771 21 G HN 0.412 nan 8.290 nan 0.000 0.551 22 Q N -0.958 118.762 119.800 -0.135 0.000 2.030 22 Q HA -0.211 4.107 4.340 -0.037 0.000 0.204 22 Q C 2.241 178.152 176.000 -0.148 0.000 0.986 22 Q CA 1.831 57.573 55.803 -0.103 0.000 0.843 22 Q CB -0.407 28.325 28.738 -0.011 0.000 0.904 22 Q HN 0.607 nan 8.270 nan 0.000 0.420 23 W N 0.547 121.537 121.300 -0.517 0.000 2.358 23 W HA -0.163 4.473 4.660 -0.039 0.000 0.303 23 W C 2.105 178.558 176.519 -0.111 0.000 1.208 23 W CA 2.272 59.403 57.345 -0.357 0.000 1.274 23 W CB -0.400 28.726 29.460 -0.557 0.000 1.138 23 W HN 0.290 nan 8.180 nan 0.000 0.515 24 A N -0.564 122.273 122.820 0.027 0.000 1.969 24 A HA -0.136 4.162 4.320 -0.037 0.000 0.218 24 A C 1.992 179.495 177.584 -0.135 0.000 1.169 24 A CA 1.925 53.926 52.037 -0.061 0.000 0.635 24 A CB -1.052 18.005 19.000 0.096 0.000 0.810 24 A HN 0.248 nan 8.150 nan 0.000 0.445 25 S N -0.511 115.123 115.700 -0.112 0.000 2.406 25 S HA -0.085 4.362 4.470 -0.037 0.000 0.228 25 S C 1.938 176.464 174.600 -0.122 0.000 1.020 25 S CA 1.645 59.790 58.200 -0.092 0.000 0.965 25 S CB -0.283 62.878 63.200 -0.065 0.000 0.798 25 S HN 0.699 nan 8.310 nan 0.000 0.488 26 T N 1.220 115.672 114.554 -0.171 0.000 2.894 26 T HA 0.100 4.428 4.350 -0.037 0.000 0.258 26 T C 1.410 175.969 174.700 -0.235 0.000 1.043 26 T CA 0.577 62.572 62.100 -0.174 0.000 1.141 26 T CB -0.332 68.448 68.868 -0.146 0.000 0.873 26 T HN 0.414 nan 8.240 nan 0.000 0.449 27 F N 1.814 121.417 119.950 -0.577 0.000 2.134 27 F HA 0.190 4.694 4.527 -0.039 0.000 0.299 27 F C 1.657 177.254 175.800 -0.338 0.000 1.097 27 F CA 1.329 58.970 58.000 -0.598 0.000 1.264 27 F CB -0.506 37.773 39.000 -1.203 0.000 1.001 27 F HN 0.388 nan 8.300 nan 0.000 0.479 28 G N 0.012 108.709 108.800 -0.172 0.000 2.498 28 G HA2 -0.253 3.685 3.960 -0.037 0.000 0.251 28 G HA3 -0.253 3.685 3.960 -0.037 0.000 0.251 28 G C -1.226 173.645 174.900 -0.048 0.000 1.170 28 G CA 0.060 45.070 45.100 -0.150 0.000 0.944 28 G HN 0.585 nan 8.290 nan 0.000 0.567 29 D N -0.501 119.835 120.400 -0.106 0.000 2.936 29 D HA 0.485 5.102 4.640 -0.037 0.000 0.238 29 D C 1.257 177.517 176.300 -0.067 0.000 1.248 29 D CA 0.279 54.272 54.000 -0.012 0.000 0.903 29 D CB 1.559 42.357 40.800 -0.004 0.000 1.544 29 D HN 1.261 nan 8.370 nan 0.000 0.543 30 V N 1.987 121.897 119.914 -0.007 0.000 3.573 30 V HA 0.174 4.272 4.120 -0.037 0.000 0.270 30 V C 0.837 176.949 176.094 0.031 0.000 1.221 30 V CA 0.714 63.000 62.300 -0.024 0.000 1.163 30 V CB -1.161 30.686 31.823 0.040 0.000 0.847 30 V HN 0.755 nan 8.190 nan 0.000 0.468 31 N N 1.389 120.114 118.700 0.043 0.000 2.738 31 N HA -0.302 4.416 4.740 -0.037 0.000 0.249 31 N C -0.118 175.455 175.510 0.105 0.000 1.047 31 N CA 1.179 54.263 53.050 0.057 0.000 0.707 31 N CB -2.625 35.876 38.487 0.022 0.000 0.937 31 N HN 0.988 nan 8.380 nan 0.000 0.545 32 H N 0.122 119.231 119.070 0.066 0.000 3.045 32 H HA 0.361 4.895 4.556 -0.037 0.000 0.254 32 H C 0.141 175.589 175.328 0.200 0.000 1.747 32 H CA 0.921 57.045 56.048 0.126 0.000 1.444 32 H CB -0.148 29.714 29.762 0.166 0.000 1.778 32 H HN 0.340 nan 8.280 nan 0.000 0.544 33 T N 0.614 115.221 114.554 0.088 0.000 2.906 33 T HA 0.228 4.555 4.350 -0.037 0.000 0.295 33 T C 0.026 174.734 174.700 0.013 0.000 1.075 33 T CA -1.333 60.836 62.100 0.115 0.000 1.005 33 T CB 1.074 70.014 68.868 0.120 0.000 1.136 33 T HN 0.414 nan 8.240 nan 0.000 0.498 34 N N 0.594 119.312 118.700 0.031 0.000 2.131 34 N HA 0.306 5.024 4.740 -0.037 0.000 0.276 34 N C 1.525 177.047 175.510 0.019 0.000 1.295 34 N CA 2.295 55.358 53.050 0.021 0.000 0.818 34 N CB -0.230 38.287 38.487 0.049 0.000 1.049 34 N HN 1.280 nan 8.380 nan 0.000 0.484 35 G N 2.409 111.217 108.800 0.012 0.000 2.176 35 G HA2 -0.268 3.669 3.960 -0.037 0.000 0.253 35 G HA3 -0.268 3.669 3.960 -0.037 0.000 0.253 35 G C 0.402 175.304 174.900 0.003 0.000 0.979 35 G CA 0.126 45.234 45.100 0.014 0.000 0.641 35 G HN 0.677 nan 8.290 nan 0.000 0.530 36 N N -0.610 118.079 118.700 -0.019 0.000 2.217 36 N HA 0.216 4.934 4.740 -0.037 0.000 0.239 36 N C -0.307 175.166 175.510 -0.062 0.000 1.330 36 N CA 0.183 53.219 53.050 -0.024 0.000 0.838 36 N CB 1.805 40.286 38.487 -0.009 0.000 1.287 36 N HN 0.217 nan 8.380 nan 0.000 0.498 37 V N 1.903 121.761 119.914 -0.093 0.000 2.370 37 V HA 0.454 4.552 4.120 -0.037 0.000 0.279 37 V C 0.582 176.650 176.094 -0.044 0.000 1.029 37 V CA -0.097 62.108 62.300 -0.159 0.000 0.870 37 V CB 1.309 32.934 31.823 -0.330 0.000 0.984 37 V HN 0.278 nan 8.190 nan 0.000 0.451 38 T N -0.124 114.423 114.554 -0.012 0.000 2.742 38 T HA 0.360 4.688 4.350 -0.037 0.000 0.282 38 T C 0.493 175.225 174.700 0.052 0.000 1.025 38 T CA -0.651 61.466 62.100 0.028 0.000 1.020 38 T CB 1.586 70.468 68.868 0.023 0.000 1.317 38 T HN 0.355 nan 8.240 nan 0.000 0.538 39 D N 0.316 120.750 120.400 0.057 0.000 2.218 39 D HA -0.009 4.609 4.640 -0.037 0.000 0.204 39 D C 2.226 178.555 176.300 0.049 0.000 0.976 39 D CA 1.429 55.467 54.000 0.064 0.000 0.853 39 D CB -0.605 40.229 40.800 0.057 0.000 0.939 39 D HN 0.705 nan 8.370 nan 0.000 0.481 40 A N 1.595 124.435 122.820 0.033 0.000 1.972 40 A HA -0.184 4.113 4.320 -0.037 0.000 0.219 40 A C 1.407 179.005 177.584 0.023 0.000 1.169 40 A CA 1.604 53.651 52.037 0.017 0.000 0.635 40 A CB -0.241 18.761 19.000 0.003 0.000 0.810 40 A HN 0.338 nan 8.150 nan 0.000 0.446 41 N N -1.401 117.335 118.700 0.059 0.000 2.377 41 N HA 0.030 4.748 4.740 -0.037 0.000 0.259 41 N C 0.490 176.145 175.510 0.241 0.000 1.332 41 N CA 0.768 53.879 53.050 0.102 0.000 0.877 41 N CB -0.409 38.130 38.487 0.088 0.000 1.299 41 N HN 0.304 nan 8.380 nan 0.000 0.501 42 S N -1.486 114.329 115.700 0.192 0.000 2.503 42 S HA 0.418 4.865 4.470 -0.037 0.000 0.215 42 S C 1.203 175.888 174.600 0.142 0.000 1.003 42 S CA 0.390 58.753 58.200 0.272 0.000 0.910 42 S CB -0.190 63.144 63.200 0.222 0.000 0.790 42 S HN 0.663 nan 8.310 nan 0.000 0.514 43 G N 0.392 109.204 108.800 0.021 0.000 2.601 43 G HA2 0.282 4.219 3.960 -0.037 0.000 0.252 43 G HA3 0.282 4.219 3.960 -0.037 0.000 0.252 43 G C 0.036 174.835 174.900 -0.169 0.000 1.294 43 G CA -0.303 44.671 45.100 -0.209 0.000 0.912 43 G HN 1.700 nan 8.290 nan 0.000 0.574 44 G N -2.534 105.998 108.800 -0.447 0.000 2.576 44 G HA2 0.689 4.627 3.960 -0.037 0.000 0.290 44 G HA3 0.689 4.627 3.960 -0.037 0.000 0.290 44 G C -1.386 173.413 174.900 -0.169 0.000 1.442 44 G CA -0.477 44.581 45.100 -0.069 0.000 0.792 44 G HN 0.903 nan 8.290 nan 0.000 0.491 45 F N -0.030 120.066 119.950 0.243 0.000 2.458 45 F HA 0.556 5.058 4.527 -0.043 0.000 0.330 45 F C -0.099 175.890 175.800 0.315 0.000 1.082 45 F CA -0.601 57.571 58.000 0.287 0.000 0.995 45 F CB 2.078 41.194 39.000 0.193 0.000 1.170 45 F HN 0.526 nan 8.300 nan 0.000 0.478 46 Y N 1.070 121.606 120.300 0.393 0.000 2.326 46 Y HA 0.519 5.049 4.550 -0.034 0.000 0.337 46 Y C 0.582 176.574 175.900 0.153 0.000 1.023 46 Y CA -0.014 58.173 58.100 0.145 0.000 1.143 46 Y CB 1.292 39.760 38.460 0.014 0.000 1.183 46 Y HN 0.794 nan 8.280 nan 0.000 0.485 47 G N 2.773 111.194 108.800 -0.632 0.000 2.163 47 G HA2 0.145 4.083 3.960 -0.037 0.000 0.213 47 G HA3 0.145 4.083 3.960 -0.037 0.000 0.213 47 G C 0.035 174.810 174.900 -0.208 0.000 0.991 47 G CA -0.232 44.537 45.100 -0.553 0.000 0.653 47 G HN 1.763 nan 8.290 nan 0.000 0.518 48 G N -1.820 106.933 108.800 -0.078 0.000 2.313 48 G HA2 0.575 4.513 3.960 -0.037 0.000 0.296 48 G HA3 0.575 4.513 3.960 -0.037 0.000 0.296 48 G C 0.376 175.294 174.900 0.030 0.000 1.356 48 G CA 0.608 45.677 45.100 -0.052 0.000 0.833 48 G HN 0.784 nan 8.290 nan 0.000 0.552 49 S N -1.235 114.468 115.700 0.005 0.000 2.404 49 S HA 0.201 4.648 4.470 -0.037 0.000 0.223 49 S C 1.662 176.308 174.600 0.077 0.000 1.040 49 S CA 0.809 59.058 58.200 0.081 0.000 0.957 49 S CB -0.181 63.053 63.200 0.057 0.000 0.826 49 S HN 0.366 nan 8.310 nan 0.000 0.491 50 L N 1.184 122.304 121.223 -0.172 0.000 3.184 50 L HA 0.367 4.685 4.340 -0.037 0.000 0.283 50 L C -0.123 176.166 176.870 -0.968 0.000 1.218 50 L CA -0.266 54.356 54.840 -0.363 0.000 1.028 50 L CB 0.644 42.656 42.059 -0.079 0.000 1.400 50 L HN 0.205 nan 8.230 nan 0.000 0.591 51 S N -1.499 113.595 115.700 -1.011 0.000 2.615 51 S HA 0.930 5.377 4.470 -0.037 0.000 0.269 51 S C -0.493 173.870 174.600 -0.395 0.000 1.161 51 S CA -0.153 57.544 58.200 -0.838 0.000 0.817 51 S CB 2.636 65.602 63.200 -0.390 0.000 1.131 51 S HN 0.155 nan 8.310 nan 0.000 0.467 52 G N 0.302 109.043 108.800 -0.098 0.000 2.333 52 G HA2 0.411 4.348 3.960 -0.037 0.000 0.288 52 G HA3 0.411 4.348 3.960 -0.037 0.000 0.288 52 G C 0.146 175.134 174.900 0.147 0.000 1.286 52 G CA 0.171 45.304 45.100 0.056 0.000 0.865 52 G HN 1.754 nan 8.290 nan 0.000 0.506 53 S N -1.310 114.482 115.700 0.152 0.000 2.548 53 S HA 0.382 4.830 4.470 -0.037 0.000 0.215 53 S C 0.628 175.386 174.600 0.263 0.000 0.976 53 S CA 0.675 58.988 58.200 0.187 0.000 0.908 53 S CB 0.193 63.498 63.200 0.175 0.000 0.781 53 S HN 0.619 nan 8.310 nan 0.000 0.519 54 Q N -0.448 119.566 119.800 0.356 0.000 2.418 54 Q HA 0.521 4.838 4.340 -0.037 0.000 0.282 54 Q C -2.164 174.006 176.000 0.283 0.000 1.044 54 Q CA -0.842 55.141 55.803 0.299 0.000 0.813 54 Q CB 2.174 31.110 28.738 0.330 0.000 1.428 54 Q HN 0.421 nan 8.270 nan 0.000 0.402 55 Y N 0.459 120.714 120.300 -0.075 0.000 2.425 55 Y HA 0.791 5.320 4.550 -0.034 0.000 0.344 55 Y C -1.634 173.944 175.900 -0.537 0.000 0.969 55 Y CA -0.556 57.274 58.100 -0.450 0.000 1.052 55 Y CB 1.634 39.765 38.460 -0.548 0.000 1.215 55 Y HN 0.742 nan 8.280 nan 0.000 0.451 56 A N 6.493 128.323 122.820 -1.649 0.000 2.539 56 A HA 0.840 5.137 4.320 -0.037 0.000 0.296 56 A C -2.092 174.596 177.584 -1.493 0.000 1.073 56 A CA -0.743 50.362 52.037 -1.554 0.000 0.700 56 A CB 1.523 19.566 19.000 -1.594 0.000 1.296 56 A HN 0.889 nan 8.150 nan 0.000 0.405 57 I N 0.240 120.123 120.570 -1.145 0.000 2.841 57 I HA 0.545 4.693 4.170 -0.037 0.000 0.298 57 I C -0.782 175.176 176.117 -0.265 0.000 1.304 57 I CA -0.151 60.782 61.300 -0.612 0.000 1.019 57 I CB 2.318 40.053 38.000 -0.442 0.000 1.282 57 I HN 0.630 nan 8.210 nan 0.000 0.432 58 S N 3.000 118.640 115.700 -0.100 0.000 2.638 58 S HA 0.402 4.850 4.470 -0.037 0.000 0.298 58 S C -0.505 174.057 174.600 -0.064 0.000 1.111 58 S CA -0.455 57.761 58.200 0.026 0.000 1.027 58 S CB 1.761 64.934 63.200 -0.044 0.000 1.064 58 S HN 0.649 nan 8.310 nan 0.000 0.525 59 S N 1.004 116.567 115.700 -0.228 0.000 2.560 59 S HA 0.081 4.528 4.470 -0.037 0.000 0.284 59 S C 1.419 175.785 174.600 -0.390 0.000 1.327 59 S CA 0.108 57.879 58.200 -0.716 0.000 1.055 59 S CB 0.242 63.075 63.200 -0.611 0.000 0.868 59 S HN 0.848 nan 8.310 nan 0.000 0.506 60 T N 2.337 116.653 114.554 -0.396 0.000 3.081 60 T HA 0.234 4.562 4.350 -0.037 0.000 0.255 60 T C 1.708 176.287 174.700 -0.202 0.000 1.113 60 T CA 0.449 62.418 62.100 -0.218 0.000 1.082 60 T CB -0.182 68.594 68.868 -0.155 0.000 0.939 60 T HN 0.628 nan 8.240 nan 0.000 0.506 61 A N 3.201 125.864 122.820 -0.261 0.000 1.898 61 A HA 0.029 4.326 4.320 -0.037 0.000 0.214 61 A C 2.120 179.611 177.584 -0.156 0.000 1.183 61 A CA 1.414 53.334 52.037 -0.194 0.000 0.622 61 A CB -0.405 18.464 19.000 -0.219 0.000 0.824 61 A HN 0.688 nan 8.150 nan 0.000 0.444 62 N N -2.538 116.058 118.700 -0.172 0.000 2.159 62 N HA 0.032 4.750 4.740 -0.037 0.000 0.217 62 N C 0.241 175.697 175.510 -0.090 0.000 1.223 62 N CA 0.592 53.575 53.050 -0.112 0.000 0.896 62 N CB 0.104 38.533 38.487 -0.097 0.000 1.064 62 N HN 0.362 nan 8.380 nan 0.000 0.518 63 Q N -1.258 118.475 119.800 -0.111 0.000 2.348 63 Q HA -0.185 4.133 4.340 -0.037 0.000 0.221 63 Q C 0.401 176.372 176.000 -0.048 0.000 0.735 63 Q CA 1.357 57.111 55.803 -0.080 0.000 1.351 63 Q CB -2.029 26.675 28.738 -0.056 0.000 1.640 63 Q HN 0.418 nan 8.270 nan 0.000 0.667 64 V N -1.004 118.889 119.914 -0.035 0.000 3.159 64 V HA 0.065 4.162 4.120 -0.037 0.000 0.234 64 V C 0.584 176.713 176.094 0.059 0.000 1.313 64 V CA 1.350 63.655 62.300 0.008 0.000 1.271 64 V CB 1.198 33.028 31.823 0.012 0.000 1.053 64 V HN 0.284 nan 8.190 nan 0.000 0.476 65 T N 2.753 117.345 114.554 0.064 0.000 2.901 65 T HA 0.654 4.982 4.350 -0.037 0.000 0.301 65 T C -0.150 174.774 174.700 0.374 0.000 1.012 65 T CA 0.699 62.910 62.100 0.184 0.000 1.135 65 T CB 1.017 69.924 68.868 0.065 0.000 0.936 65 T HN 0.759 nan 8.240 nan 0.000 0.539 66 A N 2.583 125.708 122.820 0.508 0.000 2.609 66 A HA 0.866 5.164 4.320 -0.037 0.000 0.291 66 A C -1.389 176.476 177.584 0.469 0.000 1.096 66 A CA -1.070 51.211 52.037 0.407 0.000 0.684 66 A CB 1.355 20.424 19.000 0.113 0.000 1.282 66 A HN 0.823 nan 8.150 nan 0.000 0.412 67 F N -0.974 118.999 119.950 0.039 0.000 2.613 67 F HA 0.847 5.353 4.527 -0.034 0.000 0.314 67 F C -1.253 174.325 175.800 -0.370 0.000 1.075 67 F CA -1.243 56.555 58.000 -0.338 0.000 0.945 67 F CB 1.561 40.124 39.000 -0.728 0.000 1.310 67 F HN 0.350 nan 8.300 nan 0.000 0.467 68 V N 2.273 122.032 119.914 -0.258 0.000 2.487 68 V HA 0.806 4.903 4.120 -0.037 0.000 0.298 68 V C -0.221 175.836 176.094 -0.063 0.000 1.028 68 V CA -0.729 61.411 62.300 -0.267 0.000 0.860 68 V CB 1.179 32.882 31.823 -0.201 0.000 0.991 68 V HN 1.193 nan 8.190 nan 0.000 0.427 69 A N 3.384 126.222 122.820 0.030 0.000 2.305 69 A HA 0.907 5.204 4.320 -0.037 0.000 0.322 69 A C 0.292 177.928 177.584 0.085 0.000 1.187 69 A CA -0.061 52.035 52.037 0.098 0.000 0.825 69 A CB 1.235 20.366 19.000 0.218 0.000 1.164 69 A HN 1.120 nan 8.150 nan 0.000 0.498 70 G N -0.159 108.688 108.800 0.078 0.000 2.482 70 G HA2 0.769 4.706 3.960 -0.037 0.000 0.317 70 G HA3 0.769 4.706 3.960 -0.037 0.000 0.317 70 G C -0.009 174.950 174.900 0.098 0.000 1.241 70 G CA -0.016 45.141 45.100 0.095 0.000 0.967 70 G HN 1.867 nan 8.290 nan 0.000 0.482 71 G N 0.355 109.221 108.800 0.110 0.000 2.491 71 G HA2 0.154 4.092 3.960 -0.037 0.000 0.183 71 G HA3 0.154 4.092 3.960 -0.037 0.000 0.183 71 G C -1.510 173.445 174.900 0.092 0.000 1.221 71 G CA -0.687 44.469 45.100 0.093 0.000 0.996 71 G HN 0.692 nan 8.290 nan 0.000 0.474 72 N N 0.926 119.669 118.700 0.072 0.000 2.573 72 N HA 0.596 5.314 4.740 -0.037 0.000 0.262 72 N C -1.116 174.404 175.510 0.016 0.000 1.029 72 N CA -0.111 52.967 53.050 0.046 0.000 0.882 72 N CB 1.269 39.773 38.487 0.029 0.000 1.204 72 N HN 0.416 nan 8.380 nan 0.000 0.519 73 L N 1.005 122.247 121.223 0.032 0.000 2.362 73 L HA 0.599 4.917 4.340 -0.037 0.000 0.271 73 L C 0.321 177.107 176.870 -0.140 0.000 1.002 73 L CA -0.668 54.179 54.840 0.012 0.000 0.818 73 L CB 2.331 44.535 42.059 0.241 0.000 1.298 73 L HN 0.314 nan 8.230 nan 0.000 0.420 74 T N 0.027 114.366 114.554 -0.358 0.000 2.952 74 T HA 0.476 4.804 4.350 -0.037 0.000 0.305 74 T C -1.676 172.864 174.700 -0.267 0.000 1.064 74 T CA -0.443 61.379 62.100 -0.464 0.000 1.008 74 T CB 1.368 69.941 68.868 -0.492 0.000 1.078 74 T HN 0.400 nan 8.240 nan 0.000 0.459 75 Y N 3.126 123.274 120.300 -0.255 0.000 2.377 75 Y HA 0.482 5.010 4.550 -0.037 0.000 0.339 75 Y C 1.475 177.380 175.900 0.008 0.000 1.011 75 Y CA -0.392 57.703 58.100 -0.010 0.000 1.093 75 Y CB 2.190 40.711 38.460 0.102 0.000 1.201 75 Y HN 0.855 nan 8.280 nan 0.000 0.455 76 T N 3.639 117.963 114.554 -0.383 0.000 3.088 76 T HA 0.009 4.337 4.350 -0.037 0.000 0.259 76 T C 1.414 175.771 174.700 -0.572 0.000 1.122 76 T CA 0.815 62.718 62.100 -0.328 0.000 1.095 76 T CB -0.128 68.614 68.868 -0.210 0.000 0.930 76 T HN 0.764 nan 8.240 nan 0.000 0.508 77 L N 0.492 121.042 121.223 -1.121 0.000 4.638 77 L HA -0.328 3.990 4.340 -0.037 0.000 0.053 77 L C 1.083 177.302 176.870 -1.086 0.000 3.458 77 L CA 2.504 56.744 54.840 -1.000 0.000 1.370 77 L CB -1.421 40.323 42.059 -0.524 0.000 3.074 77 L HN 0.382 nan 8.230 nan 0.000 0.881 78 F N 0.232 120.004 119.950 -0.297 0.000 2.695 78 F HA 0.265 4.771 4.527 -0.036 0.000 0.303 78 F C 1.080 176.760 175.800 -0.201 0.000 1.091 78 F CA -0.425 57.415 58.000 -0.267 0.000 1.300 78 F CB -0.128 38.807 39.000 -0.108 0.000 1.071 78 F HN 0.207 nan 8.300 nan 0.000 0.578 79 N N 1.876 120.522 118.700 -0.090 0.000 2.508 79 N HA 0.061 4.779 4.740 -0.037 0.000 0.264 79 N C -0.094 175.351 175.510 -0.109 0.000 1.216 79 N CA 0.045 53.053 53.050 -0.070 0.000 0.943 79 N CB 0.586 39.031 38.487 -0.070 0.000 1.113 79 N HN 0.192 nan 8.380 nan 0.000 0.447 80 E N 1.456 121.606 120.200 -0.083 0.000 2.383 80 E HA 0.202 4.530 4.350 -0.037 0.000 0.264 80 E C -2.099 174.427 176.600 -0.123 0.000 1.050 80 E CA -1.087 55.254 56.400 -0.100 0.000 0.896 80 E CB 0.015 29.667 29.700 -0.079 0.000 0.982 80 E HN 0.322 nan 8.360 nan 0.000 0.424 81 P HA 0.110 nan 4.420 nan 0.000 0.276 81 P C -1.004 176.201 177.300 -0.158 0.000 1.235 81 P CA -0.228 62.780 63.100 -0.154 0.000 0.772 81 P CB 0.876 32.464 31.700 -0.187 0.000 0.871 82 A N 3.549 126.278 122.820 -0.153 0.000 2.483 82 A HA 0.130 4.428 4.320 -0.037 0.000 0.238 82 A C 0.424 177.941 177.584 -0.111 0.000 1.070 82 A CA 0.043 51.939 52.037 -0.236 0.000 0.770 82 A CB -0.734 18.161 19.000 -0.176 0.000 1.008 82 A HN 0.785 nan 8.150 nan 0.000 0.497 83 H N -0.321 118.680 119.070 -0.115 0.000 2.756 83 H HA -0.121 4.413 4.556 -0.038 0.000 0.315 83 H C -0.364 175.082 175.328 0.197 0.000 1.210 83 H CA 1.200 57.246 56.048 -0.003 0.000 1.150 83 H CB -2.353 27.547 29.762 0.231 0.000 1.463 83 H HN 0.635 nan 8.280 nan 0.000 0.427 84 T N 1.581 116.185 114.554 0.083 0.000 2.779 84 T HA 0.453 4.781 4.350 -0.037 0.000 0.280 84 T C 0.500 175.461 174.700 0.436 0.000 0.987 84 T CA -0.724 61.528 62.100 0.254 0.000 0.966 84 T CB 2.026 70.961 68.868 0.112 0.000 0.933 84 T HN 0.182 nan 8.240 nan 0.000 0.442 85 L N 5.890 127.506 121.223 0.655 0.000 2.275 85 L HA 0.661 4.978 4.340 -0.037 0.000 0.288 85 L C -0.927 176.174 176.870 0.384 0.000 1.046 85 L CA -0.333 54.773 54.840 0.443 0.000 0.805 85 L CB -0.042 42.164 42.059 0.245 0.000 1.193 85 L HN 0.723 nan 8.230 nan 0.000 0.426 86 Y N 3.240 123.642 120.300 0.170 0.000 2.677 86 Y HA 0.991 5.521 4.550 -0.034 0.000 0.334 86 Y C 0.115 176.077 175.900 0.102 0.000 1.154 86 Y CA -0.399 57.773 58.100 0.120 0.000 1.070 86 Y CB 1.121 39.629 38.460 0.080 0.000 1.294 86 Y HN 0.911 nan 8.280 nan 0.000 0.475 87 G N 0.952 109.870 108.800 0.196 0.000 2.225 87 G HA2 0.172 4.110 3.960 -0.037 0.000 0.203 87 G HA3 0.172 4.110 3.960 -0.037 0.000 0.203 87 G C -1.884 173.079 174.900 0.105 0.000 1.335 87 G CA -0.954 44.196 45.100 0.084 0.000 1.183 87 G HN 0.766 nan 8.290 nan 0.000 0.488 88 Q N 0.122 119.965 119.800 0.072 0.000 2.341 88 Q HA 0.692 5.010 4.340 -0.037 0.000 0.268 88 Q C -0.549 175.496 176.000 0.076 0.000 1.013 88 Q CA -0.333 55.516 55.803 0.076 0.000 0.798 88 Q CB 2.312 31.091 28.738 0.068 0.000 1.253 88 Q HN 0.545 nan 8.270 nan 0.000 0.457 89 L N 2.852 124.123 121.223 0.079 0.000 2.280 89 L HA 0.342 4.660 4.340 -0.037 0.000 0.287 89 L C -0.316 176.603 176.870 0.082 0.000 1.023 89 L CA 0.060 54.949 54.840 0.080 0.000 0.819 89 L CB 1.445 43.548 42.059 0.074 0.000 1.212 89 L HN 0.794 nan 8.230 nan 0.000 0.420 90 D N 1.789 122.239 120.400 0.082 0.000 2.394 90 D HA 0.022 4.640 4.640 -0.037 0.000 0.226 90 D C 0.229 176.585 176.300 0.094 0.000 0.990 90 D CA 0.374 54.425 54.000 0.086 0.000 0.902 90 D CB 0.681 41.525 40.800 0.073 0.000 1.038 90 D HN 0.500 nan 8.370 nan 0.000 0.499 91 S N -0.251 115.498 115.700 0.083 0.000 2.569 91 S HA 0.658 5.106 4.470 -0.037 0.000 0.280 91 S C -1.298 173.340 174.600 0.063 0.000 1.111 91 S CA -0.992 57.255 58.200 0.079 0.000 0.887 91 S CB 2.178 65.404 63.200 0.043 0.000 1.095 91 S HN 0.034 nan 8.310 nan 0.000 0.476 92 L N 1.940 123.211 121.223 0.081 0.000 2.438 92 L HA 0.728 5.046 4.340 -0.037 0.000 0.270 92 L C -0.355 176.440 176.870 -0.125 0.000 0.972 92 L CA -0.178 54.630 54.840 -0.054 0.000 0.831 92 L CB 1.860 43.932 42.059 0.022 0.000 1.273 92 L HN 1.013 nan 8.230 nan 0.000 0.405 93 S N 3.387 118.891 115.700 -0.326 0.000 2.500 93 S HA 0.857 5.305 4.470 -0.037 0.000 0.301 93 S C -1.258 173.053 174.600 -0.481 0.000 1.092 93 S CA -0.236 57.801 58.200 -0.271 0.000 1.030 93 S CB 0.701 63.809 63.200 -0.154 0.000 1.031 93 S HN 0.251 nan 8.310 nan 0.000 0.483 94 F N 2.256 122.124 119.950 -0.137 0.000 2.551 94 F HA 0.841 5.348 4.527 -0.033 0.000 0.316 94 F C 0.911 176.734 175.800 0.038 0.000 1.089 94 F CA -0.018 57.915 58.000 -0.113 0.000 0.915 94 F CB 2.441 41.252 39.000 -0.315 0.000 1.186 94 F HN 0.925 nan 8.300 nan 0.000 0.456 95 G N 1.386 110.425 108.800 0.397 0.000 2.336 95 G HA2 0.328 4.266 3.960 -0.037 0.000 0.286 95 G HA3 0.328 4.266 3.960 -0.037 0.000 0.286 95 G C -2.367 172.717 174.900 0.307 0.000 1.269 95 G CA -0.824 44.469 45.100 0.321 0.000 0.873 95 G HN 0.342 nan 8.290 nan 0.000 0.494 96 D N -0.022 120.498 120.400 0.199 0.000 2.256 96 D HA 0.607 5.225 4.640 -0.037 0.000 0.246 96 D C 0.477 176.834 176.300 0.094 0.000 1.042 96 D CA 1.062 55.152 54.000 0.150 0.000 0.841 96 D CB 1.454 42.327 40.800 0.122 0.000 1.223 96 D HN 1.752 nan 8.370 nan 0.000 0.470 97 G N 1.437 110.281 108.800 0.073 0.000 2.894 97 G HA2 -0.136 3.802 3.960 -0.037 0.000 0.263 97 G HA3 -0.136 3.802 3.960 -0.037 0.000 0.263 97 G C -0.664 174.255 174.900 0.032 0.000 1.013 97 G CA -0.783 44.342 45.100 0.042 0.000 1.226 97 G HN 0.366 nan 8.290 nan 0.000 0.563 98 L N 2.484 123.720 121.223 0.022 0.000 2.367 98 L HA 0.765 5.083 4.340 -0.037 0.000 0.275 98 L C 0.831 177.727 176.870 0.044 0.000 1.129 98 L CA 0.592 55.441 54.840 0.015 0.000 0.839 98 L CB 1.218 43.256 42.059 -0.036 0.000 1.133 98 L HN 1.071 nan 8.230 nan 0.000 0.453 99 S N 3.029 118.765 115.700 0.061 0.000 2.671 99 S HA 1.001 5.449 4.470 -0.037 0.000 0.299 99 S C 0.104 174.722 174.600 0.029 0.000 1.116 99 S CA -0.206 58.016 58.200 0.036 0.000 0.912 99 S CB 1.341 64.540 63.200 -0.002 0.000 1.130 99 S HN 1.644 nan 8.310 nan 0.000 0.501 100 G N 0.110 108.874 108.800 -0.060 0.000 2.642 100 G HA2 0.327 4.265 3.960 -0.037 0.000 0.231 100 G HA3 0.327 4.265 3.960 -0.037 0.000 0.231 100 G C 0.733 175.380 174.900 -0.422 0.000 1.338 100 G CA 0.614 45.595 45.100 -0.199 0.000 0.883 100 G HN 2.568 nan 8.290 nan 0.000 0.570 101 G N -2.283 106.074 108.800 -0.738 0.000 2.231 101 G HA2 -0.161 3.776 3.960 -0.037 0.000 0.206 101 G HA3 -0.161 3.776 3.960 -0.037 0.000 0.206 101 G C 0.620 175.281 174.900 -0.399 0.000 0.996 101 G CA 1.280 45.609 45.100 -1.286 0.000 0.645 101 G HN 1.034 nan 8.290 nan 0.000 0.498 102 D N -0.481 119.813 120.400 -0.177 0.000 3.154 102 D HA 0.106 4.724 4.640 -0.037 0.000 0.278 102 D C 2.003 178.348 176.300 0.075 0.000 1.460 102 D CA 1.240 55.236 54.000 -0.007 0.000 1.114 102 D CB 0.268 41.051 40.800 -0.027 0.000 1.151 102 D HN 0.155 nan 8.370 nan 0.000 0.376 103 T N 0.426 114.991 114.554 0.019 0.000 3.081 103 T HA 0.062 4.390 4.350 -0.037 0.000 0.255 103 T C 0.862 175.586 174.700 0.039 0.000 1.113 103 T CA 0.142 62.270 62.100 0.047 0.000 1.082 103 T CB 0.320 69.193 68.868 0.008 0.000 0.939 103 T HN 0.146 nan 8.240 nan 0.000 0.506 104 S N 0.557 116.209 115.700 -0.080 0.000 2.632 104 S HA 0.674 5.122 4.470 -0.037 0.000 0.289 104 S C -3.312 170.896 174.600 -0.653 0.000 1.115 104 S CA -1.997 56.066 58.200 -0.229 0.000 0.889 104 S CB 1.965 65.057 63.200 -0.179 0.000 1.116 104 S HN -0.196 nan 8.310 nan 0.000 0.486 105 P HA 0.174 nan 4.420 nan 0.000 0.268 105 P C -0.828 176.120 177.300 -0.586 0.000 1.208 105 P CA -0.076 62.338 63.100 -1.143 0.000 0.777 105 P CB 0.002 31.321 31.700 -0.634 0.000 0.875 106 Y N 0.290 120.363 120.300 -0.379 0.000 2.578 106 Y HA 0.254 4.798 4.550 -0.010 0.000 0.339 106 Y C 1.524 177.316 175.900 -0.180 0.000 1.231 106 Y CA 1.253 59.225 58.100 -0.214 0.000 1.461 106 Y CB 0.439 38.792 38.460 -0.177 0.000 1.323 106 Y HN 0.315 nan 8.280 nan 0.000 0.590 107 S N 2.049 117.773 115.700 0.040 0.000 2.794 107 S HA 0.681 5.129 4.470 -0.037 0.000 0.299 107 S C -1.712 172.888 174.600 0.000 0.000 1.179 107 S CA -0.728 57.468 58.200 -0.006 0.000 0.838 107 S CB 0.972 64.149 63.200 -0.039 0.000 1.206 107 S HN 0.387 nan 8.310 nan 0.000 0.523 108 I N 2.460 123.022 120.570 -0.013 0.000 2.436 108 I HA 0.348 4.496 4.170 -0.037 0.000 0.289 108 I C 0.742 176.863 176.117 0.006 0.000 1.010 108 I CA -0.211 61.091 61.300 0.002 0.000 1.098 108 I CB 1.706 39.708 38.000 0.004 0.000 1.266 108 I HN 0.805 nan 8.210 nan 0.000 0.434 109 Q N 3.368 123.178 119.800 0.016 0.000 2.187 109 Q HA 0.080 4.397 4.340 -0.037 0.000 0.199 109 Q C 0.055 176.066 176.000 0.017 0.000 0.957 109 Q CA 1.064 56.873 55.803 0.011 0.000 0.857 109 Q CB 0.546 29.292 28.738 0.013 0.000 0.929 109 Q HN 0.501 nan 8.270 nan 0.000 0.453 110 V N 3.120 123.056 119.914 0.037 0.000 2.315 110 V HA 0.260 4.358 4.120 -0.037 0.000 0.265 110 V C -2.413 173.722 176.094 0.069 0.000 1.019 110 V CA -1.621 60.708 62.300 0.049 0.000 0.824 110 V CB 0.664 32.525 31.823 0.063 0.000 1.072 110 V HN 0.071 nan 8.190 nan 0.000 0.448 111 P HA 0.368 nan 4.420 nan 0.000 0.279 111 P C -0.395 176.923 177.300 0.029 0.000 1.239 111 P CA -0.024 63.091 63.100 0.024 0.000 0.789 111 P CB 2.137 33.823 31.700 -0.023 0.000 0.933 112 D N 0.706 121.100 120.400 -0.011 0.000 2.566 112 D HA 0.131 4.748 4.640 -0.037 0.000 0.253 112 D C 0.195 176.253 176.300 -0.403 0.000 0.992 112 D CA 0.928 54.856 54.000 -0.121 0.000 0.940 112 D CB 0.367 40.990 40.800 -0.296 0.000 1.095 112 D HN 0.113 nan 8.370 nan 0.000 0.480 113 V N 0.324 119.946 119.914 -0.486 0.000 2.932 113 V HA 0.484 4.582 4.120 -0.037 0.000 0.307 113 V C -1.120 174.742 176.094 -0.388 0.000 1.147 113 V CA -0.787 61.127 62.300 -0.643 0.000 0.951 113 V CB 2.328 33.467 31.823 -1.141 0.000 1.031 113 V HN 0.238 nan 8.190 nan 0.000 0.426 114 S N 2.775 118.215 115.700 -0.433 0.000 2.541 114 S HA 0.854 5.301 4.470 -0.037 0.000 0.280 114 S C -1.314 173.014 174.600 -0.452 0.000 1.112 114 S CA -0.631 57.379 58.200 -0.317 0.000 0.925 114 S CB 1.668 64.765 63.200 -0.172 0.000 1.067 114 S HN 0.354 nan 8.310 nan 0.000 0.479 115 F N 1.014 120.982 119.950 0.030 0.000 2.469 115 F HA 0.795 5.299 4.527 -0.037 0.000 0.332 115 F C 0.994 176.755 175.800 -0.065 0.000 1.103 115 F CA -0.310 57.676 58.000 -0.023 0.000 0.979 115 F CB 2.271 41.363 39.000 0.154 0.000 1.137 115 F HN 1.005 nan 8.300 nan 0.000 0.463 116 G N -0.246 108.545 108.800 -0.015 0.000 2.658 116 G HA2 0.486 4.423 3.960 -0.037 0.000 0.292 116 G HA3 0.486 4.423 3.960 -0.037 0.000 0.292 116 G C 0.239 175.152 174.900 0.021 0.000 1.320 116 G CA -0.633 44.470 45.100 0.005 0.000 0.933 116 G HN 1.149 nan 8.290 nan 0.000 0.476 117 G N -0.825 108.021 108.800 0.078 0.000 2.221 117 G HA2 -0.165 3.772 3.960 -0.037 0.000 0.265 117 G HA3 -0.165 3.772 3.960 -0.037 0.000 0.265 117 G C 0.971 176.007 174.900 0.228 0.000 1.041 117 G CA 0.446 45.624 45.100 0.130 0.000 0.807 117 G HN 0.639 nan 8.290 nan 0.000 0.502 118 L N 0.391 121.745 121.223 0.220 0.000 2.141 118 L HA 0.101 4.419 4.340 -0.037 0.000 0.209 118 L C 1.760 178.715 176.870 0.142 0.000 1.094 118 L CA 1.847 56.819 54.840 0.221 0.000 0.763 118 L CB -1.335 40.822 42.059 0.162 0.000 0.908 118 L HN 0.773 nan 8.230 nan 0.000 0.437 119 N N -0.467 118.302 118.700 0.116 0.000 2.727 119 N HA -0.248 4.470 4.740 -0.037 0.000 0.249 119 N C -0.638 174.915 175.510 0.072 0.000 1.048 119 N CA 0.368 53.471 53.050 0.088 0.000 0.714 119 N CB -1.310 37.230 38.487 0.089 0.000 0.959 119 N HN 0.300 nan 8.380 nan 0.000 0.544 120 L N -0.328 120.938 121.223 0.071 0.000 2.325 120 L HA 0.606 4.924 4.340 -0.037 0.000 0.279 120 L C 0.569 177.481 176.870 0.070 0.000 1.054 120 L CA -0.588 54.288 54.840 0.061 0.000 0.804 120 L CB 1.822 43.914 42.059 0.054 0.000 1.200 120 L HN 0.164 nan 8.230 nan 0.000 0.436 121 S N 1.116 116.857 115.700 0.069 0.000 2.546 121 S HA 0.674 5.122 4.470 -0.037 0.000 0.272 121 S C -1.200 173.453 174.600 0.089 0.000 1.140 121 S CA -0.348 57.901 58.200 0.081 0.000 0.920 121 S CB 1.843 65.083 63.200 0.068 0.000 1.083 121 S HN 0.580 nan 8.310 nan 0.000 0.476 122 S N 2.713 118.486 115.700 0.122 0.000 2.564 122 S HA 0.770 5.218 4.470 -0.037 0.000 0.274 122 S C -1.775 172.919 174.600 0.157 0.000 1.124 122 S CA -0.522 57.755 58.200 0.129 0.000 0.869 122 S CB 0.913 64.210 63.200 0.162 0.000 1.105 122 S HN 0.550 nan 8.310 nan 0.000 0.472 123 L N 2.988 124.252 121.223 0.068 0.000 2.334 123 L HA 0.513 4.831 4.340 -0.037 0.000 0.275 123 L C 1.721 178.462 176.870 -0.215 0.000 1.036 123 L CA 0.142 54.961 54.840 -0.034 0.000 0.807 123 L CB 1.185 43.213 42.059 -0.053 0.000 1.231 123 L HN 0.911 nan 8.230 nan 0.000 0.438 124 Q N 2.272 121.662 119.800 -0.682 0.000 2.133 124 Q HA -0.259 4.059 4.340 -0.037 0.000 0.208 124 Q C 1.556 177.345 176.000 -0.351 0.000 0.991 124 Q CA 2.532 57.822 55.803 -0.856 0.000 0.867 124 Q CB 0.170 28.275 28.738 -1.054 0.000 0.911 124 Q HN 0.851 nan 8.270 nan 0.000 0.417 125 A N 0.098 122.770 122.820 -0.246 0.000 2.121 125 A HA -0.171 4.126 4.320 -0.037 0.000 0.218 125 A C 1.725 179.242 177.584 -0.113 0.000 1.154 125 A CA 1.216 53.159 52.037 -0.157 0.000 0.679 125 A CB -0.291 18.639 19.000 -0.117 0.000 0.795 125 A HN 0.572 nan 8.150 nan 0.000 0.458 126 Q N -0.779 118.966 119.800 -0.092 0.000 2.369 126 Q HA 0.230 4.548 4.340 -0.037 0.000 0.206 126 Q C 1.508 177.473 176.000 -0.058 0.000 0.963 126 Q CA 0.250 56.023 55.803 -0.051 0.000 0.894 126 Q CB -0.296 28.435 28.738 -0.013 0.000 0.965 126 Q HN 0.769 nan 8.270 nan 0.000 0.475 127 G N 1.368 110.117 108.800 -0.085 0.000 2.596 127 G HA2 -0.392 3.546 3.960 -0.037 0.000 0.295 127 G HA3 -0.392 3.546 3.960 -0.037 0.000 0.295 127 G C 0.159 175.020 174.900 -0.066 0.000 1.240 127 G CA 0.586 45.619 45.100 -0.112 0.000 0.985 127 G HN 0.613 nan 8.290 nan 0.000 0.555 128 H N 0.984 119.884 119.070 -0.284 0.000 2.555 128 H HA 0.085 4.619 4.556 -0.037 0.000 0.269 128 H C 1.305 176.576 175.328 -0.095 0.000 0.988 128 H CA 0.449 56.252 56.048 -0.409 0.000 1.178 128 H CB 0.275 29.848 29.762 -0.315 0.000 1.373 128 H HN 0.341 nan 8.280 nan 0.000 0.588 129 D N 0.686 121.125 120.400 0.065 0.000 2.340 129 D HA 0.009 4.627 4.640 -0.037 0.000 0.220 129 D C 1.334 177.686 176.300 0.086 0.000 1.039 129 D CA 0.125 54.171 54.000 0.077 0.000 0.866 129 D CB -0.027 40.797 40.800 0.040 0.000 0.913 129 D HN 0.298 nan 8.370 nan 0.000 0.523 130 G N 0.759 109.617 108.800 0.097 0.000 2.491 130 G HA2 0.139 4.076 3.960 -0.037 0.000 0.242 130 G HA3 0.139 4.076 3.960 -0.037 0.000 0.242 130 G C 1.221 176.206 174.900 0.142 0.000 1.266 130 G CA -0.487 44.679 45.100 0.111 0.000 0.844 130 G HN 0.083 nan 8.290 nan 0.000 0.571 131 V N 2.974 122.951 119.914 0.105 0.000 2.427 131 V HA -0.170 3.927 4.120 -0.037 0.000 0.248 131 V C 2.905 179.058 176.094 0.098 0.000 1.051 131 V CA 2.578 64.930 62.300 0.087 0.000 1.048 131 V CB -0.302 31.555 31.823 0.056 0.000 0.666 131 V HN 0.772 nan 8.190 nan 0.000 0.456 132 V N -1.402 118.584 119.914 0.120 0.000 2.343 132 V HA -0.266 3.831 4.120 -0.037 0.000 0.247 132 V C 2.546 178.712 176.094 0.119 0.000 1.051 132 V CA 2.482 64.848 62.300 0.110 0.000 1.036 132 V CB -1.430 30.464 31.823 0.120 0.000 0.654 132 V HN 0.749 nan 8.190 nan 0.000 0.451 133 H N 0.481 119.608 119.070 0.094 0.000 2.321 133 H HA -0.164 4.370 4.556 -0.037 0.000 0.300 133 H C 2.381 177.762 175.328 0.088 0.000 1.087 133 H CA 2.657 58.758 56.048 0.089 0.000 1.319 133 H CB -0.084 29.734 29.762 0.094 0.000 1.379 133 H HN 0.581 nan 8.280 nan 0.000 0.501 134 Q N -0.131 119.793 119.800 0.205 0.000 2.096 134 Q HA -0.109 4.209 4.340 -0.037 0.000 0.204 134 Q C 2.677 178.705 176.000 0.047 0.000 0.982 134 Q CA 1.579 57.472 55.803 0.150 0.000 0.850 134 Q CB 0.132 28.952 28.738 0.137 0.000 0.901 134 Q HN 0.268 nan 8.270 nan 0.000 0.422 135 V N -0.050 119.873 119.914 0.014 0.000 2.261 135 V HA -0.227 3.871 4.120 -0.037 0.000 0.246 135 V C 2.149 178.181 176.094 -0.105 0.000 1.047 135 V CA 1.552 63.824 62.300 -0.046 0.000 1.015 135 V CB -0.326 31.470 31.823 -0.045 0.000 0.642 135 V HN 0.187 nan 8.190 nan 0.000 0.446 136 V N -1.511 118.347 119.914 -0.093 0.000 2.488 136 V HA -0.197 3.901 4.120 -0.037 0.000 0.246 136 V C 2.156 178.202 176.094 -0.080 0.000 1.046 136 V CA 1.794 64.028 62.300 -0.111 0.000 1.053 136 V CB -0.724 31.077 31.823 -0.037 0.000 0.679 136 V HN 0.614 nan 8.190 nan 0.000 0.458 137 Y N 2.075 122.211 120.300 -0.273 0.000 2.224 137 Y HA -0.076 4.451 4.550 -0.038 0.000 0.289 137 Y C 2.315 178.162 175.900 -0.089 0.000 1.146 137 Y CA 1.396 59.349 58.100 -0.245 0.000 1.182 137 Y CB -0.766 37.410 38.460 -0.473 0.000 0.983 137 Y HN 0.202 nan 8.280 nan 0.000 0.524 138 G N 0.431 109.184 108.800 -0.077 0.000 2.491 138 G HA2 -0.282 3.656 3.960 -0.037 0.000 0.218 138 G HA3 -0.282 3.656 3.960 -0.037 0.000 0.218 138 G C 1.700 176.536 174.900 -0.106 0.000 1.180 138 G CA 1.381 46.429 45.100 -0.087 0.000 0.774 138 G HN 0.448 nan 8.290 nan 0.000 0.562 139 L N -0.212 120.919 121.223 -0.153 0.000 2.079 139 L HA -0.083 4.234 4.340 -0.037 0.000 0.210 139 L C 3.082 179.968 176.870 0.027 0.000 1.081 139 L CA 1.073 55.814 54.840 -0.164 0.000 0.752 139 L CB -0.374 41.234 42.059 -0.750 0.000 0.896 139 L HN 0.249 nan 8.230 nan 0.000 0.433 140 M N -0.988 118.661 119.600 0.083 0.000 2.279 140 M HA -0.153 4.305 4.480 -0.037 0.000 0.264 140 M C 1.765 178.174 176.300 0.182 0.000 1.062 140 M CA 1.387 56.837 55.300 0.250 0.000 1.099 140 M CB -0.197 32.430 32.600 0.044 0.000 1.394 140 M HN 0.109 nan 8.290 nan 0.000 0.426 141 S N -0.432 115.239 115.700 -0.050 0.000 2.577 141 S HA 0.274 4.722 4.470 -0.037 0.000 0.219 141 S C 1.191 175.826 174.600 0.058 0.000 0.962 141 S CA 0.384 58.549 58.200 -0.058 0.000 0.921 141 S CB 0.159 63.225 63.200 -0.222 0.000 0.789 141 S HN 0.713 nan 8.310 nan 0.000 0.497 142 G N 2.645 111.542 108.800 0.161 0.000 2.249 142 G HA2 -0.247 3.690 3.960 -0.037 0.000 0.273 142 G HA3 -0.247 3.690 3.960 -0.037 0.000 0.273 142 G C -0.411 174.545 174.900 0.093 0.000 1.036 142 G CA 0.301 45.500 45.100 0.165 0.000 0.824 142 G HN 0.513 nan 8.290 nan 0.000 0.504 143 D N -0.463 119.973 120.400 0.059 0.000 2.453 143 D HA 0.545 5.163 4.640 -0.037 0.000 0.238 143 D C 1.193 177.507 176.300 0.023 0.000 1.088 143 D CA -0.250 53.771 54.000 0.034 0.000 0.854 143 D CB 0.755 41.566 40.800 0.018 0.000 1.076 143 D HN -0.075 nan 8.370 nan 0.000 0.533 144 T N 2.118 116.686 114.554 0.024 0.000 3.169 144 T HA 0.150 4.477 4.350 -0.037 0.000 0.250 144 T C 1.713 176.403 174.700 -0.016 0.000 1.111 144 T CA 0.476 62.567 62.100 -0.014 0.000 1.010 144 T CB 0.228 69.081 68.868 -0.026 0.000 0.984 144 T HN 0.543 nan 8.240 nan 0.000 0.537 145 G N 1.582 110.386 108.800 0.007 0.000 2.446 145 G HA2 -0.142 3.795 3.960 -0.037 0.000 0.217 145 G HA3 -0.142 3.795 3.960 -0.037 0.000 0.217 145 G C 1.770 176.668 174.900 -0.004 0.000 1.168 145 G CA 0.832 45.940 45.100 0.013 0.000 0.771 145 G HN 0.553 nan 8.290 nan 0.000 0.551 146 A N 0.294 123.111 122.820 -0.004 0.000 1.930 146 A HA 0.132 4.430 4.320 -0.037 0.000 0.217 146 A C 2.353 179.914 177.584 -0.039 0.000 1.175 146 A CA 1.312 53.344 52.037 -0.008 0.000 0.627 146 A CB -0.394 18.614 19.000 0.014 0.000 0.815 146 A HN 0.375 nan 8.150 nan 0.000 0.443 147 L N -0.476 120.708 121.223 -0.066 0.000 2.046 147 L HA -0.190 4.128 4.340 -0.037 0.000 0.208 147 L C 2.458 179.251 176.870 -0.129 0.000 1.077 147 L CA 1.971 56.745 54.840 -0.111 0.000 0.747 147 L CB -0.439 41.535 42.059 -0.141 0.000 0.896 147 L HN 0.524 nan 8.230 nan 0.000 0.432 148 E N -0.845 119.300 120.200 -0.091 0.000 2.077 148 E HA -0.201 4.127 4.350 -0.037 0.000 0.193 148 E C 1.917 178.468 176.600 -0.082 0.000 0.989 148 E CA 1.811 58.163 56.400 -0.080 0.000 0.800 148 E CB -0.078 29.616 29.700 -0.010 0.000 0.746 148 E HN 0.504 nan 8.360 nan 0.000 0.452 149 T N 0.927 115.445 114.554 -0.059 0.000 2.746 149 T HA -0.158 4.170 4.350 -0.037 0.000 0.267 149 T C 2.002 176.660 174.700 -0.070 0.000 1.039 149 T CA 1.228 63.295 62.100 -0.055 0.000 1.142 149 T CB -0.212 68.638 68.868 -0.030 0.000 0.866 149 T HN 0.251 nan 8.240 nan 0.000 0.444 150 A N 1.064 123.839 122.820 -0.075 0.000 1.933 150 A HA 0.044 4.341 4.320 -0.037 0.000 0.218 150 A C 2.285 179.790 177.584 -0.130 0.000 1.175 150 A CA 1.130 53.117 52.037 -0.083 0.000 0.628 150 A CB -0.761 18.199 19.000 -0.067 0.000 0.814 150 A HN 0.474 nan 8.150 nan 0.000 0.444 151 L N -0.449 120.667 121.223 -0.178 0.000 2.156 151 L HA -0.142 4.176 4.340 -0.037 0.000 0.208 151 L C 2.194 178.926 176.870 -0.231 0.000 1.095 151 L CA 0.794 55.476 54.840 -0.264 0.000 0.770 151 L CB -0.549 41.322 42.059 -0.314 0.000 0.914 151 L HN 0.346 nan 8.230 nan 0.000 0.439 152 N N 0.546 119.151 118.700 -0.159 0.000 2.149 152 N HA -0.143 4.575 4.740 -0.037 0.000 0.188 152 N C 1.847 177.288 175.510 -0.116 0.000 1.019 152 N CA 1.517 54.491 53.050 -0.125 0.000 0.857 152 N CB -0.504 37.927 38.487 -0.094 0.000 0.997 152 N HN 0.351 nan 8.380 nan 0.000 0.426 153 G N 0.961 109.695 108.800 -0.109 0.000 2.418 153 G HA2 -0.166 3.771 3.960 -0.037 0.000 0.217 153 G HA3 -0.166 3.771 3.960 -0.037 0.000 0.217 153 G C 1.675 176.506 174.900 -0.114 0.000 1.158 153 G CA 0.403 45.447 45.100 -0.093 0.000 0.771 153 G HN 0.284 nan 8.290 nan 0.000 0.545 154 I N 0.053 120.528 120.570 -0.158 0.000 2.286 154 I HA -0.037 4.111 4.170 -0.037 0.000 0.245 154 I C 2.479 178.504 176.117 -0.153 0.000 1.104 154 I CA 0.676 61.866 61.300 -0.184 0.000 1.397 154 I CB -0.068 37.730 38.000 -0.335 0.000 1.072 154 I HN 0.094 nan 8.210 nan 0.000 0.417 155 L N -0.036 121.091 121.223 -0.161 0.000 2.418 155 L HA -0.112 4.206 4.340 -0.037 0.000 0.218 155 L C 1.845 178.722 176.870 0.011 0.000 1.125 155 L CA 0.631 55.456 54.840 -0.024 0.000 0.835 155 L CB -0.405 41.584 42.059 -0.116 0.000 0.953 155 L HN 0.201 nan 8.230 nan 0.000 0.454 156 D N 0.526 120.886 120.400 -0.066 0.000 2.218 156 D HA -0.209 4.409 4.640 -0.037 0.000 0.204 156 D C 1.397 177.637 176.300 -0.101 0.000 0.976 156 D CA 1.108 55.068 54.000 -0.067 0.000 0.853 156 D CB 0.178 40.933 40.800 -0.075 0.000 0.939 156 D HN 0.267 nan 8.370 nan 0.000 0.481 157 D N -1.340 118.942 120.400 -0.197 0.000 2.309 157 D HA -0.142 4.476 4.640 -0.037 0.000 0.212 157 D C 0.707 176.765 176.300 -0.403 0.000 0.968 157 D CA 0.881 54.677 54.000 -0.340 0.000 0.882 157 D CB -0.123 40.379 40.800 -0.496 0.000 0.918 157 D HN 0.504 nan 8.370 nan 0.000 0.503 158 Y N -1.129 119.153 120.300 -0.029 0.000 2.467 158 Y HA 0.325 4.853 4.550 -0.037 0.000 0.250 158 Y C 1.797 177.687 175.900 -0.015 0.000 1.155 158 Y CA -0.155 57.939 58.100 -0.009 0.000 1.249 158 Y CB 0.744 39.206 38.460 0.004 0.000 1.146 158 Y HN -0.036 nan 8.280 nan 0.000 0.524 159 G N 1.168 110.009 108.800 0.069 0.000 2.179 159 G HA2 -0.272 3.666 3.960 -0.037 0.000 0.257 159 G HA3 -0.272 3.666 3.960 -0.037 0.000 0.257 159 G C -0.049 174.873 174.900 0.036 0.000 1.010 159 G CA 0.579 45.700 45.100 0.035 0.000 0.736 159 G HN 0.299 nan 8.290 nan 0.000 0.513 160 L N -0.776 120.478 121.223 0.053 0.000 2.491 160 L HA 0.939 5.257 4.340 -0.037 0.000 0.264 160 L C 0.879 177.735 176.870 -0.023 0.000 1.053 160 L CA -0.410 54.439 54.840 0.015 0.000 0.858 160 L CB 1.610 43.678 42.059 0.016 0.000 1.519 160 L HN 0.575 nan 8.230 nan 0.000 0.508 161 S N -1.843 113.828 115.700 -0.049 0.000 2.727 161 S HA 0.244 4.692 4.470 -0.037 0.000 0.278 161 S C 0.243 174.788 174.600 -0.092 0.000 1.186 161 S CA -0.129 58.026 58.200 -0.075 0.000 0.836 161 S CB 1.003 64.162 63.200 -0.069 0.000 1.186 161 S HN 0.523 nan 8.310 nan 0.000 0.499 162 V N -0.359 119.497 119.914 -0.096 0.000 3.241 162 V HA 0.098 4.196 4.120 -0.037 0.000 0.269 162 V C 1.210 177.272 176.094 -0.053 0.000 1.151 162 V CA 1.446 63.697 62.300 -0.082 0.000 1.158 162 V CB -1.340 30.455 31.823 -0.047 0.000 0.764 162 V HN 0.723 nan 8.190 nan 0.000 0.508 163 N N 0.816 119.474 118.700 -0.070 0.000 2.461 163 N HA 0.070 4.787 4.740 -0.037 0.000 0.188 163 N C 0.702 176.186 175.510 -0.043 0.000 1.134 163 N CA 0.472 53.492 53.050 -0.051 0.000 0.878 163 N CB 0.014 38.457 38.487 -0.073 0.000 0.972 163 N HN 0.532 nan 8.380 nan 0.000 0.456 164 S N 0.450 116.111 115.700 -0.065 0.000 2.576 164 S HA 0.147 4.594 4.470 -0.037 0.000 0.276 164 S C 0.967 175.502 174.600 -0.108 0.000 1.339 164 S CA -0.558 57.601 58.200 -0.068 0.000 1.039 164 S CB 1.108 64.267 63.200 -0.068 0.000 0.902 164 S HN 0.367 nan 8.310 nan 0.000 0.516 165 T N 0.012 114.526 114.554 -0.066 0.000 2.788 165 T HA 0.331 4.658 4.350 -0.037 0.000 0.287 165 T C 0.867 175.464 174.700 -0.171 0.000 1.007 165 T CA -0.407 61.658 62.100 -0.058 0.000 1.005 165 T CB 0.017 68.915 68.868 0.050 0.000 1.012 165 T HN 0.368 nan 8.240 nan 0.000 0.530 166 F N 0.391 120.246 119.950 -0.159 0.000 2.186 166 F HA -0.003 4.502 4.527 -0.036 0.000 0.299 166 F C 2.393 177.995 175.800 -0.331 0.000 1.090 166 F CA 1.256 58.986 58.000 -0.450 0.000 1.307 166 F CB -0.307 38.019 39.000 -1.125 0.000 1.019 166 F HN 0.532 nan 8.300 nan 0.000 0.489 167 D N -0.261 120.154 120.400 0.025 0.000 2.178 167 D HA -0.150 4.468 4.640 -0.037 0.000 0.202 167 D C 2.162 178.515 176.300 0.089 0.000 0.974 167 D CA 0.969 55.056 54.000 0.144 0.000 0.841 167 D CB -0.390 40.502 40.800 0.154 0.000 0.953 167 D HN 0.383 nan 8.370 nan 0.000 0.478 168 Q N 0.106 119.929 119.800 0.039 0.000 2.084 168 Q HA -0.090 4.228 4.340 -0.037 0.000 0.202 168 Q C 2.358 178.365 176.000 0.011 0.000 0.978 168 Q CA 0.859 56.675 55.803 0.022 0.000 0.844 168 Q CB 0.075 28.813 28.738 -0.001 0.000 0.898 168 Q HN 0.147 nan 8.270 nan 0.000 0.426 169 V N 0.920 120.828 119.914 -0.009 0.000 2.343 169 V HA -0.278 3.820 4.120 -0.037 0.000 0.247 169 V C 2.264 178.378 176.094 0.034 0.000 1.051 169 V CA 1.765 64.065 62.300 -0.001 0.000 1.036 169 V CB -0.992 30.837 31.823 0.009 0.000 0.654 169 V HN 0.398 nan 8.190 nan 0.000 0.451 170 A N 0.135 123.018 122.820 0.105 0.000 1.908 170 A HA -0.153 4.145 4.320 -0.037 0.000 0.218 170 A C 2.406 180.031 177.584 0.068 0.000 1.181 170 A CA 2.166 54.285 52.037 0.137 0.000 0.627 170 A CB -0.779 18.379 19.000 0.263 0.000 0.818 170 A HN 0.587 nan 8.150 nan 0.000 0.445 171 A N -0.594 122.262 122.820 0.061 0.000 2.015 171 A HA 0.248 4.546 4.320 -0.037 0.000 0.219 171 A C 2.345 179.942 177.584 0.021 0.000 1.163 171 A CA 1.828 53.890 52.037 0.042 0.000 0.646 171 A CB -0.665 18.363 19.000 0.045 0.000 0.806 171 A HN 1.013 nan 8.150 nan 0.000 0.448 172 A N -0.796 122.020 122.820 -0.007 0.000 2.021 172 A HA 0.102 4.400 4.320 -0.037 0.000 0.216 172 A C 2.139 179.660 177.584 -0.105 0.000 1.163 172 A CA 1.915 53.932 52.037 -0.032 0.000 0.676 172 A CB -0.533 18.438 19.000 -0.047 0.000 0.818 172 A HN 0.696 nan 8.150 nan 0.000 0.453 173 T N -4.490 109.981 114.554 -0.137 0.000 3.010 173 T HA 0.653 4.981 4.350 -0.037 0.000 0.257 173 T C 0.522 175.203 174.700 -0.031 0.000 1.020 173 T CA 0.606 62.609 62.100 -0.162 0.000 0.938 173 T CB 0.188 68.933 68.868 -0.206 0.000 1.049 173 T HN 0.631 nan 8.240 nan 0.000 0.522 174 A N 0.000 122.815 122.820 -0.008 0.000 2.254 174 A HA 0.000 4.298 4.320 -0.037 0.000 0.244 174 A CA 0.000 52.041 52.037 0.007 0.000 0.836 174 A CB 0.000 19.005 19.000 0.008 0.000 0.831 174 A HN 0.000 nan 8.150 nan 0.000 0.486