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 1hix_1_B DATA FIRST_RESID 3 DATA SEQUENCE VITTNQTGTN NGYYYSFWTD GGGSVSMNLA SGGSYGTSWT NCGNFVAGKG DATA SEQUENCE WANGARRTVN YSGSFNPSGN AYLTLYGWTA NPLVEYYIVD NWGTYRPTGT DATA SEQUENCE YKGTVTSDGG TYDVYQTTRV NAPSVEGTKT FNQYWSVRQS KRTGGSITAG DATA SEQUENCE NHFDAWARYG MPLGSFNYYM IMATEGYQSS GSSSISV 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 175.996 176.094 -0.163 0.000 1.182 3 V CA 0.000 62.229 62.300 -0.118 0.000 1.235 3 V CB 0.000 31.771 31.823 -0.087 0.000 1.184 4 I N 3.313 123.733 120.570 -0.250 0.000 2.493 4 I HA 0.704 4.874 4.170 0.000 0.000 0.298 4 I C 0.973 176.747 176.117 -0.571 0.000 0.998 4 I CA 0.595 61.682 61.300 -0.356 0.000 1.137 4 I CB 2.225 40.005 38.000 -0.367 0.000 1.310 4 I HN 0.588 nan 8.210 nan 0.000 0.445 5 T N 2.480 116.758 114.554 -0.459 0.000 3.087 5 T HA 0.168 4.518 4.350 0.000 0.000 0.283 5 T C -0.099 174.529 174.700 -0.120 0.000 0.956 5 T CA 0.299 62.213 62.100 -0.310 0.000 0.894 5 T CB 0.091 68.869 68.868 -0.150 0.000 1.160 5 T HN 0.749 nan 8.240 nan 0.000 0.532 6 T N -0.007 114.494 114.554 -0.088 0.000 2.909 6 T HA 0.493 4.843 4.350 0.000 0.000 0.299 6 T C -0.633 174.233 174.700 0.277 0.000 1.073 6 T CA -0.902 61.264 62.100 0.111 0.000 0.999 6 T CB 1.074 69.964 68.868 0.037 0.000 1.098 6 T HN 0.121 nan 8.240 nan 0.000 0.477 7 N N 2.717 121.566 118.700 0.248 0.000 2.292 7 N HA 0.231 4.971 4.740 0.000 0.000 0.258 7 N C -0.029 175.605 175.510 0.208 0.000 1.261 7 N CA 0.219 53.413 53.050 0.241 0.000 0.845 7 N CB 0.151 38.719 38.487 0.134 0.000 1.064 7 N HN 0.795 nan 8.380 nan 0.000 0.471 8 Q N -0.638 119.293 119.800 0.219 0.000 2.848 8 Q HA 0.380 4.720 4.340 0.000 0.000 0.288 8 Q C -1.778 174.208 176.000 -0.024 0.000 0.907 8 Q CA -1.155 54.710 55.803 0.102 0.000 0.792 8 Q CB 1.092 29.901 28.738 0.118 0.000 1.534 8 Q HN 0.556 nan 8.270 nan 0.000 0.419 9 T N -2.228 112.196 114.554 -0.217 0.000 2.883 9 T HA 0.952 5.302 4.350 0.000 0.000 0.301 9 T C 0.105 174.345 174.700 -0.766 0.000 1.158 9 T CA 0.020 61.776 62.100 -0.573 0.000 1.007 9 T CB 2.013 70.711 68.868 -0.284 0.000 1.186 9 T HN 1.400 nan 8.240 nan 0.000 0.499 10 G N 0.506 108.583 108.800 -1.205 0.000 2.360 10 G HA2 0.537 4.497 3.960 0.000 0.000 0.276 10 G HA3 0.537 4.497 3.960 0.000 0.000 0.276 10 G C -0.891 173.773 174.900 -0.393 0.000 1.256 10 G CA -0.115 44.619 45.100 -0.609 0.000 0.890 10 G HN 1.520 nan 8.290 nan 0.000 0.486 11 T N -1.179 113.416 114.554 0.069 0.000 2.807 11 T HA 0.694 5.045 4.350 0.000 0.000 0.279 11 T C -0.719 174.157 174.700 0.292 0.000 0.993 11 T CA -0.765 61.453 62.100 0.196 0.000 0.970 11 T CB 1.908 70.844 68.868 0.112 0.000 0.950 11 T HN 0.765 nan 8.240 nan 0.000 0.441 12 N N 2.755 121.607 118.700 0.253 0.000 2.410 12 N HA 0.208 4.948 4.740 0.000 0.000 0.287 12 N C -0.571 174.997 175.510 0.097 0.000 1.044 12 N CA -0.474 52.620 53.050 0.073 0.000 0.881 12 N CB 1.126 39.498 38.487 -0.192 0.000 1.405 12 N HN 0.938 nan 8.380 nan 0.000 0.490 13 N N 2.364 121.108 118.700 0.072 0.000 2.710 13 N HA -0.231 4.509 4.740 0.000 0.000 0.249 13 N C 0.662 176.261 175.510 0.147 0.000 1.059 13 N CA 0.998 54.104 53.050 0.093 0.000 0.720 13 N CB -1.001 37.537 38.487 0.085 0.000 0.983 13 N HN 0.960 nan 8.380 nan 0.000 0.544 14 G N -2.456 106.404 108.800 0.100 0.000 2.143 14 G HA2 -0.356 3.604 3.960 0.000 0.000 0.249 14 G HA3 -0.356 3.604 3.960 0.000 0.000 0.249 14 G C -0.336 174.497 174.900 -0.112 0.000 0.981 14 G CA 0.360 45.468 45.100 0.014 0.000 0.665 14 G HN 0.489 nan 8.290 nan 0.000 0.528 15 Y N -0.785 119.519 120.300 0.006 0.000 2.429 15 Y HA 0.586 5.137 4.550 0.000 0.000 0.342 15 Y C 0.525 176.445 175.900 0.034 0.000 1.004 15 Y CA -1.444 56.627 58.100 -0.049 0.000 1.075 15 Y CB 1.082 39.482 38.460 -0.100 0.000 1.214 15 Y HN 0.252 nan 8.280 nan 0.000 0.455 16 Y N 4.721 125.020 120.300 -0.002 0.000 2.683 16 Y HA 0.186 4.736 4.550 0.000 0.000 0.340 16 Y C -0.882 175.090 175.900 0.120 0.000 1.245 16 Y CA -0.300 57.819 58.100 0.032 0.000 1.485 16 Y CB 0.142 38.609 38.460 0.011 0.000 1.328 16 Y HN 0.517 nan 8.280 nan 0.000 0.603 17 Y N 0.968 120.796 120.300 -0.785 0.000 2.588 17 Y HA 0.791 5.341 4.550 -0.000 0.000 0.343 17 Y C -1.471 173.939 175.900 -0.816 0.000 1.065 17 Y CA -1.397 56.358 58.100 -0.576 0.000 1.038 17 Y CB 1.347 39.638 38.460 -0.281 0.000 1.297 17 Y HN 0.490 nan 8.280 nan 0.000 0.467 18 S N 2.537 118.020 115.700 -0.362 0.000 2.548 18 S HA 0.630 5.100 4.470 0.000 0.000 0.276 18 S C -2.195 172.449 174.600 0.074 0.000 1.129 18 S CA -0.602 57.430 58.200 -0.279 0.000 0.931 18 S CB 1.460 64.441 63.200 -0.366 0.000 1.068 18 S HN 0.665 nan 8.310 nan 0.000 0.480 19 F N 2.748 122.714 119.950 0.027 0.000 2.518 19 F HA 0.770 5.297 4.527 -0.000 0.000 0.323 19 F C -1.629 174.304 175.800 0.222 0.000 1.129 19 F CA -0.554 57.524 58.000 0.130 0.000 0.920 19 F CB 1.131 40.209 39.000 0.130 0.000 1.160 19 F HN 0.704 nan 8.300 nan 0.000 0.440 20 W N 6.100 126.928 121.300 -0.786 0.000 3.274 20 W HA 0.575 5.235 4.660 0.000 0.000 0.327 20 W C -1.726 174.460 176.519 -0.555 0.000 1.172 20 W CA -0.499 56.555 57.345 -0.486 0.000 1.217 20 W CB 1.996 31.349 29.460 -0.178 0.000 1.376 20 W HN 0.728 nan 8.180 nan 0.000 0.507 21 T N 2.982 116.791 114.554 -1.241 0.000 2.894 21 T HA 0.190 4.540 4.350 0.000 0.000 0.309 21 T C -0.187 173.667 174.700 -1.410 0.000 1.208 21 T CA -0.281 61.192 62.100 -1.046 0.000 1.016 21 T CB 1.327 69.927 68.868 -0.447 0.000 1.192 21 T HN 0.537 nan 8.240 nan 0.000 0.491 22 D N 0.907 120.741 120.400 -0.944 0.000 2.340 22 D HA 0.251 4.891 4.640 0.000 0.000 0.217 22 D C 1.441 177.580 176.300 -0.269 0.000 1.081 22 D CA 0.714 54.390 54.000 -0.541 0.000 0.842 22 D CB -0.329 40.338 40.800 -0.221 0.000 0.934 22 D HN 1.227 nan 8.370 nan 0.000 0.511 23 G N -0.452 108.194 108.800 -0.256 0.000 2.175 23 G HA2 -0.177 3.783 3.960 0.000 0.000 0.244 23 G HA3 -0.177 3.783 3.960 0.000 0.000 0.244 23 G C 0.678 175.522 174.900 -0.093 0.000 0.982 23 G CA -0.059 44.958 45.100 -0.138 0.000 0.641 23 G HN 0.769 nan 8.290 nan 0.000 0.527 24 G N 0.258 108.999 108.800 -0.099 0.000 2.365 24 G HA2 0.603 4.563 3.960 0.000 0.000 0.249 24 G HA3 0.603 4.563 3.960 0.000 0.000 0.249 24 G C 1.386 176.261 174.900 -0.042 0.000 1.288 24 G CA 1.425 46.485 45.100 -0.068 0.000 0.887 24 G HN 1.815 nan 8.290 nan 0.000 0.524 25 G N 1.784 110.568 108.800 -0.028 0.000 2.582 25 G HA2 -0.081 3.879 3.960 0.000 0.000 0.300 25 G HA3 -0.081 3.879 3.960 0.000 0.000 0.300 25 G C 0.372 175.265 174.900 -0.012 0.000 1.300 25 G CA 0.454 45.548 45.100 -0.010 0.000 0.959 25 G HN 1.790 nan 8.290 nan 0.000 0.548 26 S N -0.958 114.742 115.700 0.001 0.000 2.449 26 S HA 0.677 5.147 4.470 0.000 0.000 0.310 26 S C -0.538 174.061 174.600 -0.001 0.000 1.096 26 S CA -0.495 57.701 58.200 -0.008 0.000 1.095 26 S CB 2.290 65.482 63.200 -0.013 0.000 1.007 26 S HN 1.277 nan 8.310 nan 0.000 0.474 27 V N 2.664 122.562 119.914 -0.026 0.000 2.569 27 V HA 0.751 4.871 4.120 0.000 0.000 0.301 27 V C -0.345 175.736 176.094 -0.023 0.000 1.044 27 V CA -0.571 61.683 62.300 -0.076 0.000 0.874 27 V CB 1.747 33.446 31.823 -0.208 0.000 1.002 27 V HN 1.050 nan 8.190 nan 0.000 0.424 28 S N 5.103 120.779 115.700 -0.039 0.000 2.548 28 S HA 0.866 5.336 4.470 0.000 0.000 0.286 28 S C -0.856 173.725 174.600 -0.032 0.000 1.098 28 S CA -0.741 57.395 58.200 -0.107 0.000 0.930 28 S CB 2.156 65.305 63.200 -0.085 0.000 1.070 28 S HN 0.817 nan 8.310 nan 0.000 0.480 29 M N 3.383 122.878 119.600 -0.176 0.000 2.190 29 M HA 0.481 4.961 4.480 0.000 0.000 0.312 29 M C -1.287 174.978 176.300 -0.058 0.000 0.990 29 M CA -0.473 54.828 55.300 0.002 0.000 0.927 29 M CB 1.284 33.922 32.600 0.063 0.000 1.571 29 M HN 0.844 nan 8.290 nan 0.000 0.427 30 N N 4.842 123.568 118.700 0.042 0.000 2.444 30 N HA 0.368 5.108 4.740 0.000 0.000 0.271 30 N C -1.681 173.833 175.510 0.006 0.000 1.069 30 N CA -0.153 52.896 53.050 -0.001 0.000 0.965 30 N CB 0.768 39.266 38.487 0.018 0.000 1.092 30 N HN 0.795 nan 8.380 nan 0.000 0.476 31 L N 2.761 123.934 121.223 -0.084 0.000 2.261 31 L HA 0.574 4.914 4.340 0.000 0.000 0.289 31 L C 0.465 177.296 176.870 -0.066 0.000 1.059 31 L CA -0.506 54.262 54.840 -0.121 0.000 0.816 31 L CB 0.743 42.630 42.059 -0.288 0.000 1.191 31 L HN 0.618 nan 8.230 nan 0.000 0.431 32 A N 2.399 125.208 122.820 -0.019 0.000 2.468 32 A HA 0.728 5.048 4.320 0.000 0.000 0.277 32 A C 0.096 177.676 177.584 -0.007 0.000 1.203 32 A CA -0.474 51.556 52.037 -0.012 0.000 0.932 32 A CB 0.972 19.971 19.000 -0.001 0.000 1.438 32 A HN 0.642 nan 8.150 nan 0.000 0.468 33 S N -0.434 115.266 115.700 -0.001 0.000 2.561 33 S HA 0.384 4.854 4.470 0.000 0.000 0.294 33 S C 1.230 175.841 174.600 0.018 0.000 1.294 33 S CA 0.274 58.481 58.200 0.013 0.000 1.055 33 S CB -0.463 62.745 63.200 0.013 0.000 0.819 33 S HN 2.576 nan 8.310 nan 0.000 0.503 34 G N 3.141 111.975 108.800 0.056 0.000 2.700 34 G HA2 -0.289 3.672 3.960 0.000 0.000 0.350 34 G HA3 -0.289 3.672 3.960 0.000 0.000 0.350 34 G C 0.799 175.697 174.900 -0.003 0.000 1.250 34 G CA 0.481 45.646 45.100 0.108 0.000 0.978 34 G HN 1.988 nan 8.290 nan 0.000 0.551 35 G N 0.027 108.659 108.800 -0.281 0.000 3.440 35 G HA2 0.480 4.440 3.960 0.000 0.000 0.263 35 G HA3 0.480 4.440 3.960 0.000 0.000 0.263 35 G C 0.346 175.088 174.900 -0.264 0.000 1.236 35 G CA 1.141 45.792 45.100 -0.748 0.000 0.927 35 G HN 0.897 nan 8.290 nan 0.000 0.530 36 S N -0.208 115.437 115.700 -0.091 0.000 2.549 36 S HA 0.754 5.224 4.470 0.000 0.000 0.297 36 S C -0.853 173.807 174.600 0.100 0.000 1.115 36 S CA -0.633 57.558 58.200 -0.015 0.000 1.059 36 S CB 1.343 64.525 63.200 -0.031 0.000 1.046 36 S HN 0.512 nan 8.310 nan 0.000 0.506 37 Y N -1.339 118.956 120.300 -0.008 0.000 2.655 37 Y HA 0.890 5.440 4.550 -0.000 0.000 0.336 37 Y C -0.379 175.562 175.900 0.069 0.000 1.154 37 Y CA -1.278 56.830 58.100 0.015 0.000 1.055 37 Y CB 0.848 39.326 38.460 0.030 0.000 1.295 37 Y HN 0.815 nan 8.280 nan 0.000 0.465 38 G N 0.026 108.926 108.800 0.167 0.000 2.612 38 G HA2 0.603 4.563 3.960 0.000 0.000 0.298 38 G HA3 0.603 4.563 3.960 0.000 0.000 0.298 38 G C -1.498 173.594 174.900 0.320 0.000 1.336 38 G CA -0.677 44.499 45.100 0.128 0.000 0.953 38 G HN 1.136 nan 8.290 nan 0.000 0.482 39 T N -2.251 112.517 114.554 0.357 0.000 2.906 39 T HA 0.770 5.120 4.350 0.000 0.000 0.295 39 T C -0.690 174.239 174.700 0.382 0.000 1.061 39 T CA -0.846 61.518 62.100 0.440 0.000 1.000 39 T CB 2.019 71.300 68.868 0.688 0.000 1.103 39 T HN 0.965 nan 8.240 nan 0.000 0.486 40 S N 1.522 117.400 115.700 0.296 0.000 2.547 40 S HA 0.811 5.281 4.470 0.000 0.000 0.281 40 S C -1.924 172.804 174.600 0.214 0.000 1.118 40 S CA -0.901 57.388 58.200 0.149 0.000 0.947 40 S CB 0.691 63.900 63.200 0.016 0.000 1.053 40 S HN 0.960 nan 8.310 nan 0.000 0.482 41 W N 1.697 122.949 121.300 -0.079 0.000 3.217 41 W HA 0.720 5.380 4.660 0.000 0.000 0.323 41 W C -1.617 174.866 176.519 -0.060 0.000 1.216 41 W CA -0.775 56.492 57.345 -0.130 0.000 1.194 41 W CB 0.767 30.078 29.460 -0.249 0.000 1.397 41 W HN 0.432 nan 8.180 nan 0.000 0.537 42 T N 3.412 118.017 114.554 0.086 0.000 2.847 42 T HA 0.218 4.568 4.350 0.000 0.000 0.291 42 T C -0.309 174.441 174.700 0.082 0.000 0.998 42 T CA -0.626 61.486 62.100 0.019 0.000 0.967 42 T CB 0.565 69.420 68.868 -0.023 0.000 0.954 42 T HN 0.713 nan 8.240 nan 0.000 0.441 43 N N 1.690 120.450 118.700 0.100 0.000 2.725 43 N HA -0.173 4.567 4.740 0.000 0.000 0.251 43 N C 0.438 175.998 175.510 0.083 0.000 1.031 43 N CA 0.695 53.793 53.050 0.080 0.000 0.720 43 N CB -1.534 36.969 38.487 0.026 0.000 0.930 43 N HN 0.888 nan 8.380 nan 0.000 0.543 44 C N -2.567 116.838 119.300 0.176 0.000 2.705 44 C HA 0.691 5.151 4.460 0.000 0.000 0.382 44 C C 2.138 177.114 174.990 -0.023 0.000 1.322 44 C CA -0.046 59.030 59.018 0.097 0.000 2.290 44 C CB 0.622 28.465 27.740 0.171 0.000 2.650 44 C HN 0.496 nan 8.230 nan 0.000 0.695 45 G N 1.150 109.905 108.800 -0.074 0.000 2.632 45 G HA2 0.210 4.170 3.960 0.000 0.000 0.220 45 G HA3 0.210 4.170 3.960 0.000 0.000 0.220 45 G C -0.026 174.731 174.900 -0.238 0.000 1.439 45 G CA 0.529 45.518 45.100 -0.184 0.000 0.934 45 G HN 0.897 nan 8.290 nan 0.000 0.536 46 N N -1.049 117.623 118.700 -0.046 0.000 2.249 46 N HA 0.550 5.290 4.740 0.000 0.000 0.296 46 N C -1.546 174.052 175.510 0.146 0.000 1.051 46 N CA -1.017 52.120 53.050 0.145 0.000 0.815 46 N CB 1.933 40.657 38.487 0.394 0.000 1.487 46 N HN 0.290 nan 8.380 nan 0.000 0.475 47 F N 1.150 121.083 119.950 -0.029 0.000 2.631 47 F HA 0.798 5.324 4.527 -0.000 0.000 0.308 47 F C -1.965 173.808 175.800 -0.045 0.000 1.097 47 F CA -0.803 57.127 58.000 -0.116 0.000 0.952 47 F CB 0.986 39.804 39.000 -0.304 0.000 1.307 47 F HN 0.096 nan 8.300 nan 0.000 0.450 48 V N 2.634 122.500 119.914 -0.079 0.000 2.577 48 V HA 0.909 5.029 4.120 0.000 0.000 0.303 48 V C -0.709 175.343 176.094 -0.068 0.000 1.042 48 V CA -0.335 61.828 62.300 -0.230 0.000 0.872 48 V CB 1.326 33.060 31.823 -0.147 0.000 0.998 48 V HN 1.292 nan 8.190 nan 0.000 0.423 49 A N 3.244 126.052 122.820 -0.020 0.000 2.486 49 A HA 1.051 5.372 4.320 0.000 0.000 0.300 49 A C -0.185 177.337 177.584 -0.102 0.000 1.048 49 A CA 0.030 52.129 52.037 0.103 0.000 0.696 49 A CB 2.139 21.412 19.000 0.454 0.000 1.278 49 A HN 1.572 nan 8.150 nan 0.000 0.405 50 G N 0.520 109.129 108.800 -0.318 0.000 2.451 50 G HA2 0.535 4.495 3.960 0.000 0.000 0.292 50 G HA3 0.535 4.495 3.960 0.000 0.000 0.292 50 G C -1.650 172.964 174.900 -0.477 0.000 1.427 50 G CA -0.733 43.959 45.100 -0.679 0.000 0.792 50 G HN 0.690 nan 8.290 nan 0.000 0.498 51 K N -0.925 119.285 120.400 -0.318 0.000 2.281 51 K HA 0.816 5.136 4.320 0.000 0.000 0.242 51 K C 0.373 177.003 176.600 0.050 0.000 0.971 51 K CA 0.172 56.435 56.287 -0.039 0.000 0.834 51 K CB 2.216 34.720 32.500 0.007 0.000 1.181 51 K HN 1.126 nan 8.250 nan 0.000 0.435 52 G N 0.736 109.557 108.800 0.035 0.000 2.600 52 G HA2 0.121 4.081 3.960 0.000 0.000 0.072 52 G HA3 0.121 4.081 3.960 0.000 0.000 0.072 52 G C -1.746 172.936 174.900 -0.363 0.000 1.051 52 G CA -0.661 44.324 45.100 -0.193 0.000 1.230 52 G HN 0.477 nan 8.290 nan 0.000 0.547 53 W N 0.222 121.707 121.300 0.309 0.000 2.936 53 W HA 0.597 5.257 4.660 -0.000 0.000 0.338 53 W C 0.805 177.117 176.519 -0.345 0.000 1.121 53 W CA -0.128 57.274 57.345 0.095 0.000 1.209 53 W CB 2.084 31.575 29.460 0.050 0.000 1.420 53 W HN 0.796 nan 8.180 nan 0.000 0.516 54 A N 1.945 124.609 122.820 -0.261 0.000 1.972 54 A HA -0.083 4.237 4.320 0.000 0.000 0.219 54 A C 0.611 178.050 177.584 -0.241 0.000 1.169 54 A CA 1.263 52.944 52.037 -0.595 0.000 0.635 54 A CB -0.256 18.658 19.000 -0.144 0.000 0.810 54 A HN 0.561 nan 8.150 nan 0.000 0.446 55 N N -1.128 117.548 118.700 -0.041 0.000 2.225 55 N HA 0.413 5.153 4.740 0.000 0.000 0.298 55 N C -0.079 175.431 175.510 0.001 0.000 1.076 55 N CA 0.049 53.093 53.050 -0.010 0.000 0.792 55 N CB 1.885 40.360 38.487 -0.019 0.000 1.498 55 N HN 0.226 nan 8.380 nan 0.000 0.474 56 G N 0.213 109.013 108.800 -0.000 0.000 2.667 56 G HA2 0.555 4.515 3.960 0.000 0.000 0.250 56 G HA3 0.555 4.515 3.960 0.000 0.000 0.250 56 G C -0.474 174.054 174.900 -0.620 0.000 1.212 56 G CA 0.053 45.015 45.100 -0.230 0.000 0.874 56 G HN 0.697 nan 8.290 nan 0.000 0.561 57 A N 0.141 122.436 122.820 -0.876 0.000 2.515 57 A HA 0.635 4.955 4.320 0.000 0.000 0.292 57 A C -0.323 176.976 177.584 -0.476 0.000 1.065 57 A CA -0.861 50.730 52.037 -0.742 0.000 0.641 57 A CB 0.688 19.454 19.000 -0.390 0.000 1.306 57 A HN 0.645 nan 8.150 nan 0.000 0.441 58 R N 0.783 121.142 120.500 -0.233 0.000 2.441 58 R HA 0.328 4.668 4.340 0.000 0.000 0.300 58 R C 0.131 176.305 176.300 -0.210 0.000 1.284 58 R CA 0.113 56.136 56.100 -0.130 0.000 1.069 58 R CB -0.274 30.006 30.300 -0.035 0.000 1.087 58 R HN 0.652 nan 8.270 nan 0.000 0.519 59 R N -0.432 119.902 120.500 -0.278 0.000 2.867 59 R HA 0.438 4.778 4.340 0.000 0.000 0.268 59 R C -1.065 175.106 176.300 -0.216 0.000 1.014 59 R CA -0.881 55.049 56.100 -0.283 0.000 0.946 59 R CB 1.272 31.288 30.300 -0.473 0.000 1.208 59 R HN -0.027 nan 8.270 nan 0.000 0.477 60 T N 1.795 116.263 114.554 -0.144 0.000 2.832 60 T HA 0.252 4.602 4.350 0.000 0.000 0.313 60 T C -0.261 174.442 174.700 0.004 0.000 1.035 60 T CA -0.611 61.453 62.100 -0.061 0.000 0.950 60 T CB 0.819 69.674 68.868 -0.022 0.000 0.984 60 T HN 0.334 nan 8.240 nan 0.000 0.486 61 V N 5.662 125.601 119.914 0.042 0.000 2.408 61 V HA 0.281 4.401 4.120 0.000 0.000 0.267 61 V C 0.332 176.584 176.094 0.263 0.000 1.047 61 V CA -0.877 61.542 62.300 0.198 0.000 0.937 61 V CB 0.111 32.069 31.823 0.224 0.000 0.999 61 V HN 0.760 nan 8.190 nan 0.000 0.472 62 N N 4.790 123.668 118.700 0.298 0.000 2.362 62 N HA 0.631 5.371 4.740 0.000 0.000 0.298 62 N C -1.032 174.675 175.510 0.327 0.000 1.048 62 N CA -0.408 52.792 53.050 0.251 0.000 0.858 62 N CB 2.691 41.273 38.487 0.159 0.000 1.218 62 N HN 0.785 nan 8.380 nan 0.000 0.488 63 Y N -1.306 119.063 120.300 0.115 0.000 2.625 63 Y HA 0.713 5.263 4.550 -0.000 0.000 0.338 63 Y C -0.993 174.948 175.900 0.068 0.000 1.123 63 Y CA -1.071 57.086 58.100 0.095 0.000 1.046 63 Y CB 1.089 39.619 38.460 0.117 0.000 1.299 63 Y HN 0.540 nan 8.280 nan 0.000 0.464 64 S N 0.417 116.128 115.700 0.018 0.000 2.607 64 S HA 0.997 5.467 4.470 0.000 0.000 0.273 64 S C -0.310 174.331 174.600 0.068 0.000 1.148 64 S CA -0.306 57.853 58.200 -0.067 0.000 0.833 64 S CB 1.521 64.692 63.200 -0.049 0.000 1.130 64 S HN 2.370 nan 8.310 nan 0.000 0.470 65 G N 0.771 109.598 108.800 0.046 0.000 2.240 65 G HA2 0.392 4.352 3.960 0.000 0.000 0.199 65 G HA3 0.392 4.352 3.960 0.000 0.000 0.199 65 G C -0.725 174.232 174.900 0.095 0.000 1.342 65 G CA 0.005 45.144 45.100 0.065 0.000 1.145 65 G HN 2.128 nan 8.290 nan 0.000 0.477 66 S N -0.944 114.827 115.700 0.119 0.000 2.526 66 S HA 0.793 5.263 4.470 0.000 0.000 0.293 66 S C -1.438 173.320 174.600 0.263 0.000 1.092 66 S CA -0.487 57.802 58.200 0.149 0.000 0.980 66 S CB 2.242 65.490 63.200 0.081 0.000 1.048 66 S HN 1.805 nan 8.310 nan 0.000 0.483 67 F N 2.838 122.850 119.950 0.103 0.000 2.553 67 F HA 0.552 5.079 4.527 0.000 0.000 0.335 67 F C -1.038 174.831 175.800 0.114 0.000 1.148 67 F CA -0.753 57.338 58.000 0.152 0.000 0.963 67 F CB 1.513 40.622 39.000 0.181 0.000 1.217 67 F HN 0.745 nan 8.300 nan 0.000 0.441 68 N N 7.958 126.486 118.700 -0.286 0.000 2.762 68 N HA 0.246 4.986 4.740 0.000 0.000 0.252 68 N C -3.049 172.217 175.510 -0.406 0.000 1.269 68 N CA -0.982 51.896 53.050 -0.286 0.000 0.799 68 N CB 1.850 40.235 38.487 -0.169 0.000 1.173 68 N HN 0.315 nan 8.380 nan 0.000 0.516 69 P HA 0.146 nan 4.420 nan 0.000 0.286 69 P C -0.355 176.871 177.300 -0.123 0.000 1.261 69 P CA -0.329 62.627 63.100 -0.240 0.000 0.821 69 P CB 1.598 33.205 31.700 -0.157 0.000 1.013 70 S N 1.758 117.404 115.700 -0.090 0.000 2.328 70 S HA 0.619 5.089 4.470 0.000 0.000 0.204 70 S C 0.235 174.875 174.600 0.066 0.000 1.475 70 S CA 0.307 58.486 58.200 -0.035 0.000 1.148 70 S CB -1.457 61.683 63.200 -0.100 0.000 1.077 70 S HN 0.942 nan 8.310 nan 0.000 0.479 71 G N 3.605 112.475 108.800 0.118 0.000 2.337 71 G HA2 -0.136 3.824 3.960 0.000 0.000 0.197 71 G HA3 -0.136 3.824 3.960 0.000 0.000 0.197 71 G C -0.914 174.128 174.900 0.236 0.000 1.238 71 G CA -0.812 44.389 45.100 0.168 0.000 1.119 71 G HN 0.654 nan 8.290 nan 0.000 0.514 72 N N 1.563 120.409 118.700 0.243 0.000 2.458 72 N HA 0.697 5.437 4.740 0.000 0.000 0.270 72 N C -0.029 175.606 175.510 0.210 0.000 1.102 72 N CA 0.894 54.094 53.050 0.250 0.000 0.967 72 N CB 0.946 39.542 38.487 0.182 0.000 1.078 72 N HN 1.728 nan 8.380 nan 0.000 0.471 73 A N 2.936 125.908 122.820 0.254 0.000 2.594 73 A HA 0.551 4.871 4.320 0.000 0.000 0.296 73 A C -2.039 175.897 177.584 0.586 0.000 1.056 73 A CA -0.638 51.549 52.037 0.249 0.000 0.693 73 A CB 0.769 20.041 19.000 0.454 0.000 1.278 73 A HN 0.474 nan 8.150 nan 0.000 0.408 74 Y N -0.055 120.512 120.300 0.445 0.000 2.485 74 Y HA 0.730 5.280 4.550 -0.000 0.000 0.345 74 Y C -0.383 175.545 175.900 0.045 0.000 0.998 74 Y CA -1.674 56.620 58.100 0.323 0.000 1.059 74 Y CB 1.972 40.578 38.460 0.244 0.000 1.234 74 Y HN 0.644 nan 8.280 nan 0.000 0.461 75 L N 2.402 123.535 121.223 -0.149 0.000 2.316 75 L HA 0.761 5.101 4.340 0.000 0.000 0.280 75 L C -0.514 176.328 176.870 -0.047 0.000 1.006 75 L CA 0.073 54.717 54.840 -0.328 0.000 0.836 75 L CB 1.219 42.742 42.059 -0.894 0.000 1.221 75 L HN 0.713 nan 8.230 nan 0.000 0.418 76 T N 4.665 119.244 114.554 0.043 0.000 3.041 76 T HA 0.416 4.766 4.350 0.000 0.000 0.321 76 T C -1.179 173.595 174.700 0.122 0.000 1.184 76 T CA -0.541 61.642 62.100 0.138 0.000 1.050 76 T CB 0.883 69.941 68.868 0.316 0.000 1.159 76 T HN 0.542 nan 8.240 nan 0.000 0.469 77 L N 4.968 126.257 121.223 0.111 0.000 2.456 77 L HA 0.571 4.911 4.340 0.000 0.000 0.272 77 L C -1.084 175.910 176.870 0.206 0.000 1.189 77 L CA 0.350 55.285 54.840 0.157 0.000 0.846 77 L CB 0.136 42.270 42.059 0.126 0.000 1.111 77 L HN 0.743 nan 8.230 nan 0.000 0.475 78 Y N 3.761 124.047 120.300 -0.023 0.000 2.479 78 Y HA 0.710 5.260 4.550 0.000 0.000 0.338 78 Y C -0.280 175.358 175.900 -0.437 0.000 1.055 78 Y CA -0.186 57.713 58.100 -0.334 0.000 1.023 78 Y CB 1.745 40.071 38.460 -0.225 0.000 1.287 78 Y HN 0.738 nan 8.280 nan 0.000 0.447 79 G N 2.162 109.873 108.800 -1.816 0.000 2.488 79 G HA2 0.478 4.438 3.960 0.000 0.000 0.301 79 G HA3 0.478 4.438 3.960 0.000 0.000 0.301 79 G C -2.598 171.208 174.900 -1.822 0.000 1.339 79 G CA -0.856 43.297 45.100 -1.578 0.000 0.803 79 G HN 0.514 nan 8.290 nan 0.000 0.482 80 W N -0.334 120.406 121.300 -0.933 0.000 3.033 80 W HA 0.703 5.363 4.660 -0.000 0.000 0.336 80 W C 0.248 176.758 176.519 -0.016 0.000 1.173 80 W CA -0.410 56.601 57.345 -0.556 0.000 1.185 80 W CB 2.005 30.989 29.460 -0.792 0.000 1.425 80 W HN 0.794 nan 8.180 nan 0.000 0.536 81 T N -1.013 113.680 114.554 0.232 0.000 2.926 81 T HA 0.937 5.287 4.350 0.000 0.000 0.289 81 T C -0.694 174.105 174.700 0.164 0.000 1.054 81 T CA -0.867 61.320 62.100 0.144 0.000 1.015 81 T CB 1.885 70.672 68.868 -0.136 0.000 1.167 81 T HN 0.779 nan 8.240 nan 0.000 0.526 82 A N 1.290 124.150 122.820 0.067 0.000 2.356 82 A HA 0.767 5.087 4.320 0.000 0.000 0.323 82 A C 0.318 177.873 177.584 -0.048 0.000 1.119 82 A CA -0.749 51.320 52.037 0.053 0.000 0.790 82 A CB 0.485 19.512 19.000 0.045 0.000 1.273 82 A HN 1.198 nan 8.150 nan 0.000 0.452 83 N N 0.215 118.896 118.700 -0.032 0.000 2.641 83 N HA -0.094 4.646 4.740 0.000 0.000 0.267 83 N C -2.519 172.955 175.510 -0.060 0.000 1.087 83 N CA 0.839 53.862 53.050 -0.044 0.000 0.731 83 N CB -0.683 37.770 38.487 -0.057 0.000 0.886 83 N HN 0.541 nan 8.380 nan 0.000 0.547 84 P HA 0.204 nan 4.420 nan 0.000 0.278 84 P C 0.042 177.324 177.300 -0.030 0.000 1.258 84 P CA -0.813 62.275 63.100 -0.020 0.000 0.811 84 P CB 0.824 32.528 31.700 0.006 0.000 1.063 85 L N 2.498 123.717 121.223 -0.006 0.000 2.369 85 L HA 0.378 4.719 4.340 0.000 0.000 0.279 85 L C -0.420 176.425 176.870 -0.042 0.000 1.108 85 L CA -0.058 54.770 54.840 -0.020 0.000 0.852 85 L CB -0.016 42.022 42.059 -0.036 0.000 1.169 85 L HN 0.227 nan 8.230 nan 0.000 0.452 86 V N 4.787 124.632 119.914 -0.115 0.000 2.888 86 V HA 0.516 4.637 4.120 0.000 0.000 0.309 86 V C -0.974 174.862 176.094 -0.429 0.000 1.114 86 V CA -0.632 61.501 62.300 -0.279 0.000 0.940 86 V CB 2.047 33.531 31.823 -0.565 0.000 1.021 86 V HN 0.892 nan 8.190 nan 0.000 0.426 87 E N 4.828 124.608 120.200 -0.700 0.000 2.115 87 E HA 0.543 4.893 4.350 0.000 0.000 0.282 87 E C -1.596 174.470 176.600 -0.889 0.000 0.987 87 E CA -0.597 55.028 56.400 -1.290 0.000 0.797 87 E CB 1.115 29.982 29.700 -1.387 0.000 1.086 87 E HN 0.787 nan 8.360 nan 0.000 0.397 88 Y N 2.279 122.013 120.300 -0.943 0.000 2.524 88 Y HA 0.633 5.183 4.550 0.000 0.000 0.344 88 Y C -1.611 173.908 175.900 -0.635 0.000 1.012 88 Y CA -1.280 56.470 58.100 -0.583 0.000 1.068 88 Y CB 0.914 39.311 38.460 -0.105 0.000 1.249 88 Y HN 0.261 nan 8.280 nan 0.000 0.468 89 Y N 2.176 122.430 120.300 -0.076 0.000 2.421 89 Y HA 0.641 5.191 4.550 0.000 0.000 0.339 89 Y C -1.033 175.036 175.900 0.282 0.000 0.996 89 Y CA -1.431 56.677 58.100 0.013 0.000 1.046 89 Y CB 2.135 40.397 38.460 -0.330 0.000 1.226 89 Y HN 0.569 nan 8.280 nan 0.000 0.445 90 I N 4.046 124.831 120.570 0.359 0.000 2.437 90 I HA 0.380 4.550 4.170 0.000 0.000 0.279 90 I C -1.050 175.213 176.117 0.245 0.000 1.028 90 I CA -0.763 60.652 61.300 0.192 0.000 1.142 90 I CB 1.232 39.080 38.000 -0.253 0.000 1.266 90 I HN 0.248 nan 8.210 nan 0.000 0.461 91 V N 5.366 125.495 119.914 0.359 0.000 2.364 91 V HA 0.207 4.327 4.120 0.000 0.000 0.272 91 V C 0.196 176.568 176.094 0.462 0.000 1.036 91 V CA -0.125 62.387 62.300 0.353 0.000 0.880 91 V CB 1.328 33.313 31.823 0.269 0.000 0.991 91 V HN 0.636 nan 8.190 nan 0.000 0.460 92 D N 2.655 123.277 120.400 0.371 0.000 2.388 92 D HA 0.145 4.785 4.640 0.000 0.000 0.208 92 D C 0.528 176.988 176.300 0.268 0.000 1.035 92 D CA 0.757 54.978 54.000 0.368 0.000 0.875 92 D CB 0.410 41.426 40.800 0.359 0.000 0.984 92 D HN 0.503 nan 8.370 nan 0.000 0.508 93 N N -0.627 118.204 118.700 0.219 0.000 2.591 93 N HA 0.388 5.128 4.740 0.000 0.000 0.263 93 N C -1.839 173.862 175.510 0.319 0.000 1.308 93 N CA -0.601 52.461 53.050 0.021 0.000 0.837 93 N CB 1.625 40.003 38.487 -0.182 0.000 1.548 93 N HN -0.022 nan 8.380 nan 0.000 0.493 94 W N 0.077 121.557 121.300 0.301 0.000 3.005 94 W HA 0.733 5.393 4.660 -0.000 0.000 0.343 94 W C 0.013 176.834 176.519 0.504 0.000 1.243 94 W CA -0.891 56.744 57.345 0.482 0.000 1.186 94 W CB 0.049 29.697 29.460 0.313 0.000 1.453 94 W HN 0.502 nan 8.180 nan 0.000 0.575 95 G N 0.127 109.338 108.800 0.685 0.000 3.311 95 G HA2 0.328 4.288 3.960 0.000 0.000 0.169 95 G HA3 0.328 4.288 3.960 0.000 0.000 0.169 95 G C 0.737 175.885 174.900 0.413 0.000 1.852 95 G CA 0.557 45.913 45.100 0.425 0.000 1.010 95 G HN 0.926 nan 8.290 nan 0.000 0.530 96 T N -3.120 111.647 114.554 0.354 0.000 3.100 96 T HA 0.180 4.530 4.350 0.000 0.000 0.253 96 T C 0.036 174.958 174.700 0.369 0.000 1.118 96 T CA 0.357 62.639 62.100 0.303 0.000 1.058 96 T CB -0.165 68.835 68.868 0.220 0.000 0.953 96 T HN 0.235 nan 8.240 nan 0.000 0.515 97 Y N 1.719 122.196 120.300 0.295 0.000 2.350 97 Y HA 0.576 5.125 4.550 -0.000 0.000 0.338 97 Y C -0.244 175.747 175.900 0.150 0.000 0.961 97 Y CA -2.063 56.149 58.100 0.187 0.000 1.100 97 Y CB 1.422 39.965 38.460 0.138 0.000 1.179 97 Y HN -0.019 nan 8.280 nan 0.000 0.454 98 R N 7.853 127.937 120.500 -0.693 0.000 2.265 98 R HA 0.468 4.808 4.340 0.000 0.000 0.319 98 R C -2.686 172.890 176.300 -1.205 0.000 1.006 98 R CA -2.026 53.429 56.100 -1.075 0.000 0.880 98 R CB 0.774 30.421 30.300 -1.089 0.000 1.077 98 R HN 0.433 nan 8.270 nan 0.000 0.454 99 P HA -0.013 nan 4.420 nan 0.000 0.264 99 P C -0.737 175.793 177.300 -1.284 0.000 1.193 99 P CA 0.181 62.598 63.100 -1.138 0.000 0.763 99 P CB 1.331 32.213 31.700 -1.363 0.000 0.810 100 T N 0.616 114.438 114.554 -1.219 0.000 2.778 100 T HA 0.781 5.131 4.350 0.000 0.000 0.293 100 T C -0.296 173.828 174.700 -0.959 0.000 1.144 100 T CA -0.013 61.297 62.100 -1.317 0.000 1.010 100 T CB 1.592 69.956 68.868 -0.840 0.000 1.325 100 T HN 0.552 nan 8.240 nan 0.000 0.515 101 G N 0.178 108.632 108.800 -0.576 0.000 2.485 101 G HA2 0.357 4.317 3.960 0.000 0.000 0.182 101 G HA3 0.357 4.317 3.960 0.000 0.000 0.182 101 G C -1.070 173.879 174.900 0.081 0.000 1.172 101 G CA -0.258 44.733 45.100 -0.182 0.000 0.996 101 G HN 0.785 nan 8.290 nan 0.000 0.496 102 T N 1.452 116.070 114.554 0.107 0.000 2.738 102 T HA 0.340 4.690 4.350 0.000 0.000 0.293 102 T C -0.436 174.343 174.700 0.132 0.000 0.913 102 T CA 0.197 62.362 62.100 0.109 0.000 1.103 102 T CB 0.200 69.096 68.868 0.046 0.000 0.880 102 T HN 0.426 nan 8.240 nan 0.000 0.526 103 Y N 4.219 124.526 120.300 0.012 0.000 2.544 103 Y HA 0.087 4.638 4.550 0.000 0.000 0.330 103 Y C 1.218 176.963 175.900 -0.257 0.000 1.136 103 Y CA 0.217 58.200 58.100 -0.194 0.000 1.417 103 Y CB 0.528 38.900 38.460 -0.148 0.000 1.229 103 Y HN 0.458 nan 8.280 nan 0.000 0.532 104 K N 3.981 123.806 120.400 -0.959 0.000 2.329 104 K HA 0.386 4.706 4.320 0.000 0.000 0.198 104 K C 0.769 176.521 176.600 -1.413 0.000 1.085 104 K CA 0.771 56.480 56.287 -0.964 0.000 0.961 104 K CB 0.814 32.783 32.500 -0.886 0.000 0.971 104 K HN 0.970 nan 8.250 nan 0.000 0.502 105 G N 0.012 107.773 108.800 -1.732 0.000 2.470 105 G HA2 -0.030 3.930 3.960 0.000 0.000 0.145 105 G HA3 -0.030 3.930 3.960 0.000 0.000 0.145 105 G C -1.174 173.356 174.900 -0.616 0.000 1.223 105 G CA 0.047 44.480 45.100 -1.111 0.000 1.058 105 G HN 0.060 nan 8.290 nan 0.000 0.469 106 T N -1.778 112.707 114.554 -0.115 0.000 2.843 106 T HA 0.703 5.053 4.350 0.000 0.000 0.302 106 T C -1.865 172.939 174.700 0.173 0.000 1.232 106 T CA 0.288 62.421 62.100 0.055 0.000 1.009 106 T CB 1.684 70.617 68.868 0.108 0.000 1.254 106 T HN 1.903 nan 8.240 nan 0.000 0.504 107 V N 1.939 121.964 119.914 0.185 0.000 2.888 107 V HA 0.798 4.918 4.120 0.000 0.000 0.309 107 V C -1.037 175.145 176.094 0.146 0.000 1.114 107 V CA -0.298 62.071 62.300 0.115 0.000 0.940 107 V CB 2.447 34.274 31.823 0.007 0.000 1.021 107 V HN 1.068 nan 8.190 nan 0.000 0.426 108 T N 4.575 119.164 114.554 0.060 0.000 2.770 108 T HA 0.722 5.072 4.350 0.000 0.000 0.283 108 T C -0.630 174.083 174.700 0.021 0.000 0.988 108 T CA -0.343 61.810 62.100 0.089 0.000 0.957 108 T CB 1.203 70.104 68.868 0.055 0.000 0.930 108 T HN 0.868 nan 8.240 nan 0.000 0.443 109 S N 2.213 117.982 115.700 0.114 0.000 2.543 109 S HA 0.373 4.843 4.470 0.000 0.000 0.274 109 S C -1.352 173.363 174.600 0.191 0.000 1.149 109 S CA -0.693 57.534 58.200 0.044 0.000 0.866 109 S CB 0.893 63.959 63.200 -0.223 0.000 1.111 109 S HN 0.821 nan 8.310 nan 0.000 0.457 110 D N 2.372 122.840 120.400 0.113 0.000 2.689 110 D HA -0.173 4.467 4.640 0.000 0.000 0.237 110 D C 0.884 177.263 176.300 0.132 0.000 1.148 110 D CA 1.563 55.643 54.000 0.133 0.000 0.656 110 D CB -1.534 39.384 40.800 0.197 0.000 1.050 110 D HN 1.541 nan 8.370 nan 0.000 0.426 111 G N -1.022 107.832 108.800 0.090 0.000 2.187 111 G HA2 -0.163 3.797 3.960 0.000 0.000 0.261 111 G HA3 -0.163 3.797 3.960 0.000 0.000 0.261 111 G C 0.594 175.533 174.900 0.064 0.000 1.000 111 G CA 0.792 45.931 45.100 0.064 0.000 0.718 111 G HN 0.926 nan 8.290 nan 0.000 0.519 112 G N -2.192 106.669 108.800 0.102 0.000 2.714 112 G HA2 0.739 4.699 3.960 0.000 0.000 0.292 112 G HA3 0.739 4.699 3.960 0.000 0.000 0.292 112 G C -0.814 174.114 174.900 0.046 0.000 1.308 112 G CA 0.181 45.289 45.100 0.014 0.000 0.964 112 G HN 0.584 nan 8.290 nan 0.000 0.484 113 T N 0.612 115.141 114.554 -0.042 0.000 2.809 113 T HA 0.525 4.875 4.350 0.000 0.000 0.284 113 T C -1.492 173.219 174.700 0.019 0.000 0.992 113 T CA 0.007 62.143 62.100 0.060 0.000 0.957 113 T CB 0.680 69.584 68.868 0.061 0.000 0.942 113 T HN 0.298 nan 8.240 nan 0.000 0.439 114 Y N 1.313 121.702 120.300 0.147 0.000 2.409 114 Y HA 0.378 4.928 4.550 0.000 0.000 0.339 114 Y C 0.594 176.581 175.900 0.145 0.000 1.033 114 Y CA -1.328 56.888 58.100 0.192 0.000 1.094 114 Y CB 1.015 39.644 38.460 0.281 0.000 1.210 114 Y HN 0.514 nan 8.280 nan 0.000 0.456 115 D N 2.016 122.581 120.400 0.276 0.000 2.350 115 D HA 0.235 4.875 4.640 0.000 0.000 0.249 115 D C -0.624 175.653 176.300 -0.038 0.000 1.119 115 D CA -0.024 54.018 54.000 0.070 0.000 0.886 115 D CB 2.328 43.179 40.800 0.085 0.000 1.195 115 D HN 0.350 nan 8.370 nan 0.000 0.437 116 V N 3.169 122.876 119.914 -0.344 0.000 2.513 116 V HA 0.520 4.640 4.120 0.000 0.000 0.299 116 V C -1.615 174.102 176.094 -0.628 0.000 1.035 116 V CA -0.327 61.839 62.300 -0.224 0.000 0.889 116 V CB 0.860 32.685 31.823 0.003 0.000 0.988 116 V HN 0.402 nan 8.190 nan 0.000 0.440 117 Y N 3.774 124.047 120.300 -0.045 0.000 2.570 117 Y HA 0.661 5.211 4.550 0.000 0.000 0.345 117 Y C -0.031 175.887 175.900 0.031 0.000 1.014 117 Y CA -0.649 57.412 58.100 -0.064 0.000 1.063 117 Y CB 1.986 40.370 38.460 -0.126 0.000 1.272 117 Y HN 0.672 nan 8.280 nan 0.000 0.477 118 Q N 1.298 121.204 119.800 0.177 0.000 2.372 118 Q HA 0.681 5.021 4.340 0.000 0.000 0.273 118 Q C -1.260 174.859 176.000 0.199 0.000 1.078 118 Q CA -0.684 55.241 55.803 0.204 0.000 0.806 118 Q CB 2.425 31.199 28.738 0.060 0.000 1.332 118 Q HN 0.906 nan 8.270 nan 0.000 0.435 119 T N -0.843 113.865 114.554 0.256 0.000 2.838 119 T HA 0.684 5.034 4.350 0.000 0.000 0.292 119 T C -0.770 173.983 174.700 0.088 0.000 1.113 119 T CA -0.601 61.586 62.100 0.144 0.000 1.008 119 T CB 1.970 70.916 68.868 0.131 0.000 1.259 119 T HN 0.406 nan 8.240 nan 0.000 0.520 120 T N 1.795 116.348 114.554 -0.002 0.000 2.879 120 T HA 0.584 4.934 4.350 0.000 0.000 0.290 120 T C -0.720 173.860 174.700 -0.201 0.000 0.993 120 T CA -0.874 61.168 62.100 -0.096 0.000 0.975 120 T CB 1.177 70.006 68.868 -0.064 0.000 0.981 120 T HN 0.498 nan 8.240 nan 0.000 0.439 121 R N 2.163 122.390 120.500 -0.456 0.000 2.346 121 R HA 0.543 4.883 4.340 0.000 0.000 0.311 121 R C -0.282 175.762 176.300 -0.427 0.000 0.983 121 R CA -0.629 55.153 56.100 -0.530 0.000 0.880 121 R CB 1.613 31.359 30.300 -0.922 0.000 1.100 121 R HN 0.572 nan 8.270 nan 0.000 0.453 122 V N 0.571 120.361 119.914 -0.207 0.000 2.347 122 V HA 0.317 4.437 4.120 0.000 0.000 0.280 122 V C -0.028 176.039 176.094 -0.045 0.000 1.021 122 V CA -0.882 61.354 62.300 -0.106 0.000 0.847 122 V CB 0.922 32.708 31.823 -0.062 0.000 0.990 122 V HN 0.926 nan 8.190 nan 0.000 0.444 123 N N 2.634 121.334 118.700 -0.001 0.000 2.714 123 N HA -0.136 4.604 4.740 0.000 0.000 0.253 123 N C 0.038 175.590 175.510 0.070 0.000 1.024 123 N CA 0.823 53.901 53.050 0.046 0.000 0.726 123 N CB -0.780 37.726 38.487 0.030 0.000 0.908 123 N HN 1.363 nan 8.380 nan 0.000 0.542 124 A N 0.029 122.922 122.820 0.122 0.000 2.330 124 A HA 0.806 5.126 4.320 0.000 0.000 0.329 124 A C -2.373 175.370 177.584 0.265 0.000 1.135 124 A CA -1.619 50.524 52.037 0.177 0.000 0.817 124 A CB 1.066 20.151 19.000 0.141 0.000 1.269 124 A HN -0.015 nan 8.150 nan 0.000 0.469 125 P HA 0.244 nan 4.420 nan 0.000 0.267 125 P C -0.171 177.169 177.300 0.066 0.000 1.200 125 P CA 0.389 63.542 63.100 0.089 0.000 0.772 125 P CB 0.786 32.519 31.700 0.054 0.000 0.855 126 S N -0.486 115.070 115.700 -0.240 0.000 2.661 126 S HA 0.247 4.717 4.470 0.000 0.000 0.268 126 S C 0.685 174.680 174.600 -1.009 0.000 1.162 126 S CA -0.259 57.480 58.200 -0.768 0.000 0.817 126 S CB 0.387 63.137 63.200 -0.750 0.000 1.141 126 S HN 0.221 nan 8.310 nan 0.000 0.477 127 V N -1.651 117.258 119.914 -1.676 0.000 3.141 127 V HA 0.238 4.358 4.120 0.000 0.000 0.265 127 V C 1.042 176.653 176.094 -0.805 0.000 1.126 127 V CA 1.548 63.064 62.300 -1.307 0.000 1.141 127 V CB -1.104 29.562 31.823 -1.930 0.000 0.743 127 V HN 0.829 nan 8.190 nan 0.000 0.492 128 E N 0.823 120.625 120.200 -0.662 0.000 2.548 128 E HA 0.478 4.828 4.350 0.000 0.000 0.206 128 E C 1.021 177.487 176.600 -0.223 0.000 1.005 128 E CA 0.398 56.595 56.400 -0.339 0.000 0.951 128 E CB 0.712 30.257 29.700 -0.259 0.000 1.035 128 E HN 0.804 nan 8.360 nan 0.000 0.470 129 G N 1.054 109.708 108.800 -0.244 0.000 2.610 129 G HA2 -0.223 3.737 3.960 0.000 0.000 0.304 129 G HA3 -0.223 3.737 3.960 0.000 0.000 0.304 129 G C -0.118 174.738 174.900 -0.073 0.000 1.309 129 G CA -0.762 44.259 45.100 -0.131 0.000 0.906 129 G HN 0.037 nan 8.290 nan 0.000 0.521 130 T N 2.829 117.376 114.554 -0.013 0.000 2.758 130 T HA 0.451 4.801 4.350 0.000 0.000 0.281 130 T C 0.256 174.996 174.700 0.067 0.000 0.963 130 T CA 0.611 62.736 62.100 0.042 0.000 1.201 130 T CB -0.004 68.888 68.868 0.040 0.000 0.906 130 T HN 0.594 nan 8.240 nan 0.000 0.528 131 K N 2.320 122.810 120.400 0.149 0.000 2.556 131 K HA 0.415 4.735 4.320 0.000 0.000 0.274 131 K C -0.528 176.243 176.600 0.286 0.000 0.966 131 K CA -0.797 55.606 56.287 0.194 0.000 0.865 131 K CB 1.973 34.584 32.500 0.185 0.000 1.444 131 K HN 0.317 nan 8.250 nan 0.000 0.433 132 T N 2.140 116.808 114.554 0.191 0.000 2.837 132 T HA 0.719 5.069 4.350 0.000 0.000 0.285 132 T C -0.449 174.373 174.700 0.203 0.000 0.984 132 T CA -0.344 61.801 62.100 0.075 0.000 1.049 132 T CB -0.100 68.778 68.868 0.016 0.000 0.947 132 T HN 0.446 nan 8.240 nan 0.000 0.472 133 F N -0.067 119.896 119.950 0.021 0.000 2.741 133 F HA 0.542 5.069 4.527 0.000 0.000 0.311 133 F C -0.994 174.797 175.800 -0.016 0.000 1.149 133 F CA -1.558 56.443 58.000 0.002 0.000 0.930 133 F CB 0.857 39.867 39.000 0.016 0.000 1.312 133 F HN 0.352 nan 8.300 nan 0.000 0.450 134 N N 0.660 119.445 118.700 0.141 0.000 2.515 134 N HA 0.458 5.198 4.740 0.000 0.000 0.279 134 N C -1.525 173.985 175.510 -0.001 0.000 1.164 134 N CA -0.858 52.225 53.050 0.056 0.000 0.982 134 N CB 1.058 39.635 38.487 0.149 0.000 1.170 134 N HN 0.558 nan 8.380 nan 0.000 0.474 135 Q N 1.540 121.349 119.800 0.015 0.000 2.333 135 Q HA 0.342 4.682 4.340 0.000 0.000 0.268 135 Q C -1.339 174.638 176.000 -0.038 0.000 1.007 135 Q CA -0.696 55.048 55.803 -0.098 0.000 0.810 135 Q CB 1.393 30.149 28.738 0.031 0.000 1.264 135 Q HN 0.488 nan 8.270 nan 0.000 0.452 136 Y N 0.987 121.028 120.300 -0.431 0.000 2.330 136 Y HA 0.428 4.978 4.550 -0.000 0.000 0.336 136 Y C -0.693 174.767 175.900 -0.733 0.000 1.036 136 Y CA -1.688 56.011 58.100 -0.669 0.000 1.125 136 Y CB 0.678 38.450 38.460 -1.145 0.000 1.194 136 Y HN 0.549 nan 8.280 nan 0.000 0.469 137 W N 0.517 121.686 121.300 -0.218 0.000 2.785 137 W HA 0.671 5.331 4.660 0.000 0.000 0.333 137 W C -0.638 176.014 176.519 0.221 0.000 1.062 137 W CA -0.625 56.752 57.345 0.053 0.000 1.233 137 W CB 1.994 31.493 29.460 0.064 0.000 1.413 137 W HN 0.214 nan 8.180 nan 0.000 0.489 138 S N 1.775 117.883 115.700 0.679 0.000 2.552 138 S HA 0.682 5.152 4.470 0.000 0.000 0.314 138 S C -1.140 173.813 174.600 0.588 0.000 1.099 138 S CA -0.688 57.898 58.200 0.642 0.000 1.070 138 S CB 1.164 64.723 63.200 0.599 0.000 0.998 138 S HN 0.210 nan 8.310 nan 0.000 0.474 139 V N 4.125 124.390 119.914 0.585 0.000 2.409 139 V HA 0.422 4.542 4.120 0.000 0.000 0.290 139 V C 0.281 176.612 176.094 0.395 0.000 1.017 139 V CA -0.940 61.605 62.300 0.408 0.000 0.841 139 V CB 1.366 33.245 31.823 0.093 0.000 1.003 139 V HN 0.795 nan 8.190 nan 0.000 0.426 140 R N 2.575 123.306 120.500 0.385 0.000 2.583 140 R HA 0.004 4.344 4.340 0.000 0.000 0.274 140 R C 1.361 177.766 176.300 0.175 0.000 0.998 140 R CA 0.517 56.599 56.100 -0.030 0.000 1.081 140 R CB 0.439 30.727 30.300 -0.021 0.000 0.940 140 R HN 0.744 nan 8.270 nan 0.000 0.413 141 Q N 0.651 120.486 119.800 0.058 0.000 2.167 141 Q HA -0.050 4.290 4.340 0.000 0.000 0.202 141 Q C -0.088 176.050 176.000 0.230 0.000 0.970 141 Q CA 1.044 56.929 55.803 0.137 0.000 0.855 141 Q CB 0.305 29.089 28.738 0.076 0.000 0.911 141 Q HN 0.430 nan 8.270 nan 0.000 0.438 142 S N 0.073 115.869 115.700 0.160 0.000 2.500 142 S HA 0.290 4.760 4.470 0.000 0.000 0.301 142 S C -0.955 173.675 174.600 0.050 0.000 1.092 142 S CA -0.765 57.508 58.200 0.121 0.000 1.030 142 S CB 1.460 64.685 63.200 0.041 0.000 1.031 142 S HN 0.068 nan 8.310 nan 0.000 0.483 143 K N 2.316 122.625 120.400 -0.151 0.000 2.489 143 K HA 0.257 4.577 4.320 0.000 0.000 0.278 143 K C -0.109 176.429 176.600 -0.103 0.000 1.000 143 K CA 0.148 56.240 56.287 -0.325 0.000 1.012 143 K CB 0.199 32.374 32.500 -0.541 0.000 0.903 143 K HN 0.512 nan 8.250 nan 0.000 0.485 144 R N -0.175 120.310 120.500 -0.026 0.000 2.734 144 R HA 0.416 4.756 4.340 0.000 0.000 0.271 144 R C -1.384 174.978 176.300 0.103 0.000 1.021 144 R CA -0.962 55.156 56.100 0.030 0.000 0.893 144 R CB 0.761 31.085 30.300 0.040 0.000 1.244 144 R HN 0.330 nan 8.270 nan 0.000 0.464 145 T N 0.579 115.189 114.554 0.094 0.000 2.991 145 T HA 0.756 5.106 4.350 0.000 0.000 0.347 145 T C -0.485 174.193 174.700 -0.036 0.000 1.122 145 T CA -0.168 62.024 62.100 0.153 0.000 1.062 145 T CB 0.982 69.956 68.868 0.177 0.000 1.043 145 T HN 1.112 nan 8.240 nan 0.000 0.491 146 G N 0.979 109.553 108.800 -0.376 0.000 2.528 146 G HA2 0.497 4.457 3.960 0.000 0.000 0.681 146 G HA3 0.497 4.457 3.960 0.000 0.000 0.681 146 G C -0.226 174.330 174.900 -0.574 0.000 1.340 146 G CA -0.108 44.538 45.100 -0.755 0.000 0.855 146 G HN 1.318 nan 8.290 nan 0.000 0.649 147 G N -0.578 107.876 108.800 -0.578 0.000 2.278 147 G HA2 0.593 4.553 3.960 0.000 0.000 0.265 147 G HA3 0.593 4.553 3.960 0.000 0.000 0.265 147 G C -0.305 174.561 174.900 -0.057 0.000 1.329 147 G CA 0.522 45.507 45.100 -0.193 0.000 1.017 147 G HN 1.923 nan 8.290 nan 0.000 0.472 148 S N -0.609 115.134 115.700 0.073 0.000 2.578 148 S HA 0.786 5.256 4.470 0.000 0.000 0.301 148 S C -0.273 174.451 174.600 0.207 0.000 1.091 148 S CA -0.459 57.827 58.200 0.143 0.000 1.032 148 S CB 1.466 64.722 63.200 0.093 0.000 1.064 148 S HN 0.607 nan 8.310 nan 0.000 0.508 149 I N 2.210 122.899 120.570 0.199 0.000 2.420 149 I HA 0.206 4.376 4.170 0.000 0.000 0.282 149 I C -0.406 175.737 176.117 0.043 0.000 1.019 149 I CA -0.351 61.037 61.300 0.148 0.000 1.130 149 I CB 1.595 39.664 38.000 0.114 0.000 1.262 149 I HN 0.485 nan 8.210 nan 0.000 0.454 150 T N 5.748 120.331 114.554 0.048 0.000 2.863 150 T HA 0.200 4.551 4.350 0.000 0.000 0.299 150 T C 1.362 175.976 174.700 -0.143 0.000 0.973 150 T CA -0.201 61.862 62.100 -0.062 0.000 0.994 150 T CB 1.224 70.048 68.868 -0.073 0.000 0.961 150 T HN 0.743 nan 8.240 nan 0.000 0.552 151 A N 3.898 126.531 122.820 -0.311 0.000 1.869 151 A HA -0.067 4.253 4.320 0.000 0.000 0.218 151 A C 2.571 179.476 177.584 -1.132 0.000 1.203 151 A CA 2.115 53.725 52.037 -0.713 0.000 0.638 151 A CB -1.391 17.181 19.000 -0.714 0.000 0.831 151 A HN 0.808 nan 8.150 nan 0.000 0.450 152 G N -0.551 107.793 108.800 -0.760 0.000 2.507 152 G HA2 -0.342 3.618 3.960 0.000 0.000 0.221 152 G HA3 -0.342 3.618 3.960 0.000 0.000 0.221 152 G C 1.385 176.037 174.900 -0.413 0.000 1.119 152 G CA 1.302 46.114 45.100 -0.481 0.000 0.751 152 G HN 0.760 nan 8.290 nan 0.000 0.574 153 N N -0.517 117.928 118.700 -0.426 0.000 2.188 153 N HA -0.075 4.665 4.740 0.000 0.000 0.184 153 N C 1.939 177.073 175.510 -0.627 0.000 1.018 153 N CA 0.769 53.548 53.050 -0.451 0.000 0.858 153 N CB -0.175 38.032 38.487 -0.467 0.000 0.989 153 N HN 0.408 nan 8.380 nan 0.000 0.426 154 H N 0.112 118.761 119.070 -0.703 0.000 2.326 154 H HA -0.061 4.495 4.556 0.000 0.000 0.301 154 H C 1.685 176.290 175.328 -1.205 0.000 1.081 154 H CA 0.993 56.412 56.048 -1.049 0.000 1.334 154 H CB -0.315 28.744 29.762 -1.170 0.000 1.385 154 H HN 0.218 nan 8.280 nan 0.000 0.504 155 F N 1.956 121.452 119.950 -0.757 0.000 2.091 155 F HA -0.179 4.348 4.527 -0.000 0.000 0.299 155 F C 2.226 177.882 175.800 -0.240 0.000 1.103 155 F CA 0.787 58.524 58.000 -0.439 0.000 1.228 155 F CB -0.887 38.002 39.000 -0.185 0.000 0.984 155 F HN 0.108 nan 8.300 nan 0.000 0.477 156 D N -0.007 120.352 120.400 -0.067 0.000 2.117 156 D HA -0.099 4.541 4.640 0.000 0.000 0.198 156 D C 2.386 178.637 176.300 -0.081 0.000 0.982 156 D CA 1.465 55.428 54.000 -0.061 0.000 0.828 156 D CB -0.620 40.121 40.800 -0.098 0.000 0.967 156 D HN 0.223 nan 8.370 nan 0.000 0.464 157 A N 0.846 123.576 122.820 -0.149 0.000 1.898 157 A HA -0.159 4.162 4.320 0.000 0.000 0.216 157 A C 2.005 179.679 177.584 0.151 0.000 1.181 157 A CA 0.964 52.961 52.037 -0.066 0.000 0.620 157 A CB -1.004 17.954 19.000 -0.070 0.000 0.819 157 A HN 0.216 nan 8.150 nan 0.000 0.442 158 W N -0.228 121.116 121.300 0.073 0.000 2.338 158 W HA -0.067 4.593 4.660 0.000 0.000 0.304 158 W C 2.777 179.270 176.519 -0.044 0.000 1.212 158 W CA 0.699 58.060 57.345 0.027 0.000 1.264 158 W CB -1.353 28.094 29.460 -0.021 0.000 1.142 158 W HN 0.449 nan 8.180 nan 0.000 0.512 159 A N 0.607 123.535 122.820 0.181 0.000 1.933 159 A HA -0.199 4.121 4.320 0.000 0.000 0.218 159 A C 2.126 179.712 177.584 0.003 0.000 1.175 159 A CA 1.784 53.863 52.037 0.069 0.000 0.628 159 A CB -0.793 18.234 19.000 0.045 0.000 0.814 159 A HN 0.286 nan 8.150 nan 0.000 0.444 160 R N -2.154 118.312 120.500 -0.056 0.000 2.148 160 R HA -0.093 4.247 4.340 0.000 0.000 0.227 160 R C 0.823 176.987 176.300 -0.227 0.000 1.103 160 R CA 1.215 57.209 56.100 -0.177 0.000 0.983 160 R CB -0.261 29.864 30.300 -0.290 0.000 0.874 160 R HN 0.630 nan 8.270 nan 0.000 0.451 161 Y N -0.283 120.005 120.300 -0.019 0.000 2.470 161 Y HA 0.212 4.762 4.550 0.000 0.000 0.284 161 Y C 1.318 177.174 175.900 -0.073 0.000 1.188 161 Y CA 0.261 58.330 58.100 -0.051 0.000 1.269 161 Y CB 0.476 38.897 38.460 -0.065 0.000 1.094 161 Y HN 0.229 nan 8.280 nan 0.000 0.518 162 G N 0.643 109.471 108.800 0.046 0.000 2.160 162 G HA2 -0.306 3.654 3.960 0.000 0.000 0.244 162 G HA3 -0.306 3.654 3.960 0.000 0.000 0.244 162 G C -0.039 174.836 174.900 -0.042 0.000 1.022 162 G CA 0.101 45.205 45.100 0.008 0.000 0.741 162 G HN 0.304 nan 8.290 nan 0.000 0.508 163 M N 1.634 121.171 119.600 -0.105 0.000 2.158 163 M HA 0.346 4.826 4.480 0.000 0.000 0.326 163 M C -2.459 173.763 176.300 -0.129 0.000 1.014 163 M CA -1.774 53.296 55.300 -0.383 0.000 0.961 163 M CB 1.992 33.986 32.600 -1.012 0.000 1.327 163 M HN 0.019 nan 8.290 nan 0.000 0.393 164 P HA 0.360 nan 4.420 nan 0.000 0.282 164 P C -1.166 176.294 177.300 0.267 0.000 1.249 164 P CA -0.551 62.633 63.100 0.140 0.000 0.806 164 P CB 1.628 33.371 31.700 0.071 0.000 0.984 165 L N 1.850 123.137 121.223 0.108 0.000 2.344 165 L HA 0.596 4.936 4.340 0.000 0.000 0.272 165 L C 1.242 177.992 176.870 -0.200 0.000 1.035 165 L CA -0.274 54.534 54.840 -0.054 0.000 0.807 165 L CB 0.779 42.676 42.059 -0.270 0.000 1.237 165 L HN 0.579 nan 8.230 nan 0.000 0.442 166 G N 0.542 109.197 108.800 -0.242 0.000 2.504 166 G HA2 0.237 4.197 3.960 0.000 0.000 0.257 166 G HA3 0.237 4.197 3.960 0.000 0.000 0.257 166 G C -0.367 174.259 174.900 -0.456 0.000 1.451 166 G CA -0.363 44.585 45.100 -0.255 0.000 1.059 166 G HN 0.525 nan 8.290 nan 0.000 0.550 167 S N -0.965 114.527 115.700 -0.346 0.000 2.562 167 S HA 0.233 4.703 4.470 0.000 0.000 0.281 167 S C -0.318 174.068 174.600 -0.356 0.000 1.333 167 S CA -0.326 57.663 58.200 -0.352 0.000 1.052 167 S CB -0.052 63.024 63.200 -0.206 0.000 0.884 167 S HN 0.257 nan 8.310 nan 0.000 0.506 168 F N 3.824 123.691 119.950 -0.138 0.000 2.669 168 F HA 0.274 4.801 4.527 -0.000 0.000 0.353 168 F C 1.206 176.880 175.800 -0.209 0.000 1.192 168 F CA -0.572 57.353 58.000 -0.124 0.000 1.317 168 F CB -0.715 38.227 39.000 -0.095 0.000 1.652 168 F HN 0.460 nan 8.300 nan 0.000 0.608 169 N N 0.195 118.731 118.700 -0.273 0.000 2.550 169 N HA -0.094 4.646 4.740 0.000 0.000 0.186 169 N C -0.523 174.487 175.510 -0.834 0.000 1.110 169 N CA 0.744 53.418 53.050 -0.627 0.000 0.912 169 N CB -0.138 37.769 38.487 -0.968 0.000 0.968 169 N HN 0.292 nan 8.380 nan 0.000 0.448 170 Y N -1.442 118.819 120.300 -0.065 0.000 2.665 170 Y HA 0.322 4.873 4.550 0.000 0.000 0.336 170 Y C 0.145 175.954 175.900 -0.153 0.000 1.085 170 Y CA -1.958 56.037 58.100 -0.176 0.000 1.096 170 Y CB 0.039 38.283 38.460 -0.359 0.000 1.301 170 Y HN -0.059 nan 8.280 nan 0.000 0.493 171 Y N 0.151 120.496 120.300 0.074 0.000 2.385 171 Y HA 0.435 4.984 4.550 -0.000 0.000 0.346 171 Y C -0.043 175.884 175.900 0.044 0.000 1.270 171 Y CA -1.522 56.525 58.100 -0.088 0.000 1.472 171 Y CB 0.337 38.697 38.460 -0.166 0.000 1.354 171 Y HN 0.536 nan 8.280 nan 0.000 0.611 172 M N 4.816 124.622 119.600 0.344 0.000 2.122 172 M HA 0.532 5.012 4.480 0.000 0.000 0.269 172 M C -2.079 174.527 176.300 0.510 0.000 0.954 172 M CA -0.614 54.903 55.300 0.361 0.000 0.998 172 M CB 0.998 33.779 32.600 0.301 0.000 1.755 172 M HN 0.833 nan 8.290 nan 0.000 0.459 173 I N 1.699 122.541 120.570 0.453 0.000 2.646 173 I HA 0.580 4.750 4.170 0.000 0.000 0.299 173 I C -0.945 175.367 176.117 0.325 0.000 1.036 173 I CA -1.087 60.452 61.300 0.397 0.000 1.074 173 I CB 2.125 40.313 38.000 0.313 0.000 1.258 173 I HN 0.808 nan 8.210 nan 0.000 0.430 174 M N 5.307 125.078 119.600 0.285 0.000 2.383 174 M HA 0.598 5.078 4.480 0.000 0.000 0.337 174 M C -0.374 176.064 176.300 0.230 0.000 1.422 174 M CA -0.013 55.409 55.300 0.203 0.000 1.333 174 M CB -0.283 32.422 32.600 0.177 0.000 1.488 174 M HN 0.819 nan 8.290 nan 0.000 0.454 175 A N 3.140 126.069 122.820 0.181 0.000 2.330 175 A HA 0.853 5.173 4.320 0.000 0.000 0.329 175 A C -0.415 177.276 177.584 0.179 0.000 1.135 175 A CA -0.683 51.456 52.037 0.170 0.000 0.817 175 A CB 0.979 20.015 19.000 0.060 0.000 1.269 175 A HN 0.621 nan 8.150 nan 0.000 0.469 176 T N 1.573 116.270 114.554 0.237 0.000 2.749 176 T HA 0.486 4.836 4.350 0.000 0.000 0.287 176 T C -0.446 174.115 174.700 -0.232 0.000 0.970 176 T CA -0.164 62.052 62.100 0.195 0.000 0.980 176 T CB 0.719 69.858 68.868 0.450 0.000 0.924 176 T HN 0.669 nan 8.240 nan 0.000 0.456 177 E N 2.036 122.036 120.200 -0.334 0.000 2.222 177 E HA 0.637 4.987 4.350 0.000 0.000 0.267 177 E C -0.637 175.473 176.600 -0.817 0.000 0.884 177 E CA -0.838 55.129 56.400 -0.721 0.000 0.764 177 E CB 1.417 30.894 29.700 -0.373 0.000 1.169 177 E HN 0.754 nan 8.360 nan 0.000 0.413 178 G N 2.455 110.515 108.800 -1.234 0.000 2.519 178 G HA2 0.498 4.458 3.960 0.000 0.000 0.307 178 G HA3 0.498 4.458 3.960 0.000 0.000 0.307 178 G C -2.081 172.705 174.900 -0.189 0.000 1.266 178 G CA -0.471 44.245 45.100 -0.640 0.000 0.970 178 G HN 0.450 nan 8.290 nan 0.000 0.481 179 Y N 0.666 120.876 120.300 -0.150 0.000 2.362 179 Y HA 0.284 4.833 4.550 -0.000 0.000 0.326 179 Y C 0.379 176.292 175.900 0.022 0.000 1.083 179 Y CA -0.529 57.532 58.100 -0.065 0.000 1.073 179 Y CB 1.576 39.959 38.460 -0.130 0.000 1.211 179 Y HN 0.762 nan 8.280 nan 0.000 0.433 180 Q N 3.423 123.035 119.800 -0.313 0.000 2.413 180 Q HA -0.214 4.126 4.340 0.000 0.000 0.364 180 Q C -0.481 175.553 176.000 0.056 0.000 1.359 180 Q CA 1.355 57.059 55.803 -0.165 0.000 1.097 180 Q CB -1.502 27.092 28.738 -0.240 0.000 1.286 180 Q HN 0.707 nan 8.270 nan 0.000 0.358 181 S N -2.143 113.663 115.700 0.176 0.000 2.724 181 S HA 0.769 5.239 4.470 0.000 0.000 0.278 181 S C -0.827 174.007 174.600 0.390 0.000 1.190 181 S CA -0.619 57.738 58.200 0.262 0.000 0.860 181 S CB 2.282 65.667 63.200 0.309 0.000 1.206 181 S HN 0.172 nan 8.310 nan 0.000 0.507 182 S N -1.211 114.614 115.700 0.210 0.000 2.632 182 S HA 1.039 5.509 4.470 0.000 0.000 0.289 182 S C 0.110 174.286 174.600 -0.707 0.000 1.115 182 S CA -0.187 57.881 58.200 -0.220 0.000 0.889 182 S CB 1.377 64.456 63.200 -0.203 0.000 1.116 182 S HN 1.801 nan 8.310 nan 0.000 0.486 183 G N 0.686 108.518 108.800 -1.613 0.000 2.367 183 G HA2 0.516 4.477 3.960 0.000 0.000 0.272 183 G HA3 0.516 4.477 3.960 0.000 0.000 0.272 183 G C -1.352 172.585 174.900 -1.604 0.000 1.271 183 G CA 0.062 44.284 45.100 -1.464 0.000 0.893 183 G HN 1.500 nan 8.290 nan 0.000 0.485 184 S N -1.598 113.467 115.700 -1.058 0.000 2.588 184 S HA 0.906 5.376 4.470 0.000 0.000 0.269 184 S C -0.621 174.007 174.600 0.046 0.000 1.157 184 S CA 0.515 58.502 58.200 -0.355 0.000 0.824 184 S CB 1.462 64.546 63.200 -0.193 0.000 1.126 184 S HN 2.477 nan 8.310 nan 0.000 0.464 185 S N 0.067 115.950 115.700 0.304 0.000 2.579 185 S HA 0.842 5.312 4.470 0.000 0.000 0.272 185 S C -1.126 173.571 174.600 0.162 0.000 1.141 185 S CA -0.482 57.919 58.200 0.334 0.000 0.843 185 S CB 1.672 65.221 63.200 0.581 0.000 1.122 185 S HN 1.594 nan 8.310 nan 0.000 0.468 186 S N 2.015 117.766 115.700 0.084 0.000 2.680 186 S HA 0.599 5.069 4.470 0.000 0.000 0.262 186 S C -1.617 172.932 174.600 -0.086 0.000 1.138 186 S CA -0.666 57.510 58.200 -0.040 0.000 1.072 186 S CB 0.024 63.224 63.200 -0.001 0.000 1.097 186 S HN 0.662 nan 8.310 nan 0.000 0.468 187 I N 3.581 123.971 120.570 -0.299 0.000 2.533 187 I HA 0.487 4.657 4.170 0.000 0.000 0.290 187 I C -0.229 175.778 176.117 -0.184 0.000 1.056 187 I CA -0.580 60.587 61.300 -0.223 0.000 1.057 187 I CB 2.024 39.823 38.000 -0.335 0.000 1.240 187 I HN 0.540 nan 8.210 nan 0.000 0.423 188 S N 5.125 120.816 115.700 -0.015 0.000 2.473 188 S HA 0.731 5.201 4.470 0.000 0.000 0.307 188 S C -0.108 174.529 174.600 0.061 0.000 1.094 188 S CA -0.666 57.528 58.200 -0.010 0.000 1.070 188 S CB 2.512 65.703 63.200 -0.015 0.000 1.019 188 S HN 0.529 nan 8.310 nan 0.000 0.480 189 V N 0.000 119.904 119.914 -0.017 0.000 2.409 189 V HA 0.000 4.120 4.120 0.000 0.000 0.244 189 V CA 0.000 62.337 62.300 0.061 0.000 1.235 189 V CB 0.000 31.878 31.823 0.091 0.000 1.184 189 V HN 0.000 nan 8.190 nan 0.000 0.556