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 3cdx_1_E DATA FIRST_RESID 8 DATA SEQUENCE SRIACDIDFD RDGRQAGYAR APLSRNNSGW GTVEIPITVV KNGSGPTVLL DATA SEQUENCE TGGVHGDEYE GQIAISDLAR RLRPEEVQGR VIMLPAVNMP AIQSDTRLSP DATA SEQUENCE VDGRDINRCF PGDPRGTFSQ MLAHFLDSVI LPMADISVDM HTAGHSYDST DATA SEQUENCE PSTNMHYLAD PALRARTLAA AEAFGAPHNV VFXXXXXXST FTSCVERRGI DATA SEQUENCE VSLGTELGGW GRVNIEGVRI GKRGILNVLK HMGVIEGTPE TAQRGGAAGT DATA SEQUENCE RHMMVREADA YVMAPRTGLF EPTHYVGEEV RTGETAGWIH FVEDVDTAPL DATA SEQUENCE ELLYRRDGIV WFGAGPGRVT RGDAVAVVME DY 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.676 174.600 0.127 0.000 1.055 8 S CA 0.000 58.343 58.200 0.238 0.000 1.107 8 S CB 0.000 63.420 63.200 0.366 0.000 0.593 9 R N 2.540 123.078 120.500 0.064 0.000 2.276 9 R HA 0.258 4.599 4.340 0.002 0.000 0.203 9 R C 0.320 176.608 176.300 -0.020 0.000 1.017 9 R CA 0.589 56.702 56.100 0.020 0.000 1.010 9 R CB -0.109 30.187 30.300 -0.006 0.000 0.900 9 R HN 0.546 nan 8.270 nan 0.000 0.469 10 I N 1.763 122.292 120.570 -0.068 0.000 2.396 10 I HA 0.132 4.304 4.170 0.002 0.000 0.289 10 I C 0.215 176.245 176.117 -0.146 0.000 1.056 10 I CA -0.465 60.685 61.300 -0.251 0.000 1.365 10 I CB 1.178 38.761 38.000 -0.695 0.000 1.407 10 I HN 0.030 nan 8.210 nan 0.000 0.509 11 A N 6.352 129.120 122.820 -0.087 0.000 2.301 11 A HA 0.581 4.903 4.320 0.002 0.000 0.312 11 A C -0.733 176.885 177.584 0.058 0.000 1.182 11 A CA -0.359 51.694 52.037 0.026 0.000 0.826 11 A CB 1.187 20.209 19.000 0.035 0.000 1.134 11 A HN 0.829 nan 8.150 nan 0.000 0.501 12 C N 1.915 121.307 119.300 0.153 0.000 2.642 12 C HA 0.566 5.028 4.460 0.002 0.000 0.344 12 C C -0.406 174.675 174.990 0.152 0.000 1.110 12 C CA -0.650 58.485 59.018 0.196 0.000 1.298 12 C CB 0.861 28.832 27.740 0.385 0.000 1.827 12 C HN 0.909 nan 8.230 nan 0.000 0.467 13 D N 3.119 123.565 120.400 0.078 0.000 2.369 13 D HA 0.239 4.881 4.640 0.002 0.000 0.211 13 D C 0.601 176.875 176.300 -0.043 0.000 1.077 13 D CA 0.378 54.397 54.000 0.031 0.000 0.842 13 D CB 0.207 41.021 40.800 0.023 0.000 0.947 13 D HN 0.605 nan 8.370 nan 0.000 0.509 14 I N 1.439 121.931 120.570 -0.129 0.000 2.556 14 I HA -0.042 4.129 4.170 0.002 0.000 0.284 14 I C 0.507 176.365 176.117 -0.433 0.000 1.114 14 I CA -0.087 60.984 61.300 -0.382 0.000 1.418 14 I CB 0.594 38.181 38.000 -0.689 0.000 1.394 14 I HN -0.260 nan 8.210 nan 0.000 0.552 15 D N 6.323 126.536 120.400 -0.311 0.000 2.411 15 D HA 0.144 4.785 4.640 0.002 0.000 0.225 15 D C 0.441 176.615 176.300 -0.211 0.000 1.156 15 D CA -0.087 53.814 54.000 -0.166 0.000 0.874 15 D CB 0.401 41.158 40.800 -0.070 0.000 1.034 15 D HN 0.255 nan 8.370 nan 0.000 0.502 16 F N 1.135 121.092 119.950 0.012 0.000 2.748 16 F HA 0.041 4.568 4.527 0.001 0.000 0.299 16 F C 1.747 177.549 175.800 0.004 0.000 1.154 16 F CA 0.184 58.188 58.000 0.007 0.000 1.446 16 F CB 0.268 39.269 39.000 0.002 0.000 1.112 16 F HN 0.308 nan 8.300 nan 0.000 0.584 17 D N 0.036 120.522 120.400 0.144 0.000 2.348 17 D HA -0.016 4.625 4.640 0.002 0.000 0.211 17 D C 1.060 177.385 176.300 0.042 0.000 0.998 17 D CA 0.184 54.235 54.000 0.084 0.000 0.873 17 D CB -0.111 40.731 40.800 0.070 0.000 0.925 17 D HN 0.210 nan 8.370 nan 0.000 0.524 18 R N 1.618 122.128 120.500 0.016 0.000 2.389 18 R HA 0.060 4.401 4.340 0.002 0.000 0.295 18 R C -0.360 175.938 176.300 -0.003 0.000 1.075 18 R CA -0.334 55.764 56.100 -0.004 0.000 1.005 18 R CB 0.562 30.845 30.300 -0.029 0.000 0.987 18 R HN -0.312 nan 8.270 nan 0.000 0.452 19 D N 2.415 122.815 120.400 0.000 0.000 2.399 19 D HA 0.380 5.021 4.640 0.002 0.000 0.241 19 D C 0.666 176.961 176.300 -0.008 0.000 1.133 19 D CA 1.706 55.707 54.000 0.001 0.000 0.890 19 D CB 1.420 42.221 40.800 0.002 0.000 1.201 19 D HN 0.820 nan 8.370 nan 0.000 0.432 20 G N 1.158 109.954 108.800 -0.007 0.000 2.384 20 G HA2 -0.098 3.863 3.960 0.002 0.000 0.204 20 G HA3 -0.098 3.863 3.960 0.002 0.000 0.204 20 G C -0.866 174.025 174.900 -0.016 0.000 1.237 20 G CA -0.734 44.359 45.100 -0.012 0.000 1.060 20 G HN 0.622 nan 8.290 nan 0.000 0.514 21 R N 0.320 120.806 120.500 -0.023 0.000 2.494 21 R HA 0.658 4.999 4.340 0.002 0.000 0.305 21 R C -0.796 175.474 176.300 -0.049 0.000 0.959 21 R CA -0.485 55.598 56.100 -0.030 0.000 0.864 21 R CB 1.193 31.480 30.300 -0.023 0.000 1.159 21 R HN 0.597 nan 8.270 nan 0.000 0.446 22 Q N 2.074 121.833 119.800 -0.070 0.000 2.321 22 Q HA 0.580 4.922 4.340 0.002 0.000 0.270 22 Q C -1.501 174.436 176.000 -0.105 0.000 1.032 22 Q CA -0.736 55.007 55.803 -0.099 0.000 0.784 22 Q CB 2.552 31.200 28.738 -0.151 0.000 1.264 22 Q HN 0.682 nan 8.270 nan 0.000 0.448 23 A N 1.711 124.465 122.820 -0.111 0.000 2.319 23 A HA 0.953 5.275 4.320 0.002 0.000 0.310 23 A C -0.353 177.101 177.584 -0.216 0.000 1.152 23 A CA -0.088 51.860 52.037 -0.148 0.000 0.783 23 A CB 1.260 20.188 19.000 -0.120 0.000 1.184 23 A HN 0.783 nan 8.150 nan 0.000 0.474 24 G N 0.298 108.904 108.800 -0.325 0.000 2.650 24 G HA2 0.598 4.559 3.960 0.002 0.000 0.310 24 G HA3 0.598 4.559 3.960 0.002 0.000 0.310 24 G C -1.903 172.641 174.900 -0.592 0.000 1.270 24 G CA -0.440 44.437 45.100 -0.372 0.000 0.810 24 G HN 0.576 nan 8.290 nan 0.000 0.493 25 Y N -0.289 120.033 120.300 0.036 0.000 2.477 25 Y HA 0.695 5.246 4.550 0.002 0.000 0.347 25 Y C 0.503 176.435 175.900 0.053 0.000 0.981 25 Y CA -0.620 57.508 58.100 0.047 0.000 1.033 25 Y CB 2.382 40.861 38.460 0.032 0.000 1.245 25 Y HN 0.754 nan 8.280 nan 0.000 0.455 26 A N 2.879 125.819 122.820 0.200 0.000 2.331 26 A HA 0.674 4.995 4.320 0.002 0.000 0.283 26 A C -0.312 177.283 177.584 0.018 0.000 1.142 26 A CA -0.820 51.260 52.037 0.071 0.000 0.812 26 A CB 0.285 19.250 19.000 -0.058 0.000 1.074 26 A HN 0.845 nan 8.150 nan 0.000 0.497 27 R N 1.887 122.373 120.500 -0.022 0.000 2.247 27 R HA 0.470 4.811 4.340 0.002 0.000 0.329 27 R C -0.348 175.915 176.300 -0.062 0.000 1.014 27 R CA -0.126 55.969 56.100 -0.009 0.000 0.907 27 R CB 1.476 31.789 30.300 0.022 0.000 1.146 27 R HN 0.727 nan 8.270 nan 0.000 0.499 28 A N 5.677 128.473 122.820 -0.040 0.000 2.269 28 A HA 0.387 4.708 4.320 0.002 0.000 0.302 28 A C -2.098 175.540 177.584 0.091 0.000 1.266 28 A CA -1.798 50.207 52.037 -0.053 0.000 0.894 28 A CB 0.147 19.117 19.000 -0.051 0.000 1.147 28 A HN 0.412 nan 8.150 nan 0.000 0.537 29 P HA 0.180 nan 4.420 nan 0.000 0.268 29 P C -0.790 176.622 177.300 0.186 0.000 1.205 29 P CA 0.090 63.247 63.100 0.095 0.000 0.771 29 P CB 1.045 32.777 31.700 0.054 0.000 0.858 30 L N 1.824 123.127 121.223 0.133 0.000 2.528 30 L HA 0.262 4.604 4.340 0.002 0.000 0.267 30 L C -0.591 176.272 176.870 -0.010 0.000 0.961 30 L CA -0.544 54.354 54.840 0.098 0.000 0.866 30 L CB 2.268 44.334 42.059 0.011 0.000 1.248 30 L HN 0.340 nan 8.230 nan 0.000 0.404 31 S N 5.497 121.166 115.700 -0.051 0.000 2.452 31 S HA 0.642 5.113 4.470 0.002 0.000 0.284 31 S C -0.280 174.252 174.600 -0.112 0.000 1.171 31 S CA -0.495 57.626 58.200 -0.133 0.000 1.064 31 S CB 0.555 63.644 63.200 -0.185 0.000 0.967 31 S HN 0.710 nan 8.310 nan 0.000 0.484 32 R N 3.243 123.677 120.500 -0.111 0.000 2.902 32 R HA 0.451 4.793 4.340 0.002 0.000 0.258 32 R C 0.842 177.087 176.300 -0.092 0.000 1.071 32 R CA -1.140 54.907 56.100 -0.089 0.000 1.024 32 R CB 0.399 30.658 30.300 -0.069 0.000 1.184 32 R HN 0.514 nan 8.270 nan 0.000 0.492 33 N N 1.586 120.244 118.700 -0.070 0.000 2.104 33 N HA -0.172 4.570 4.740 0.002 0.000 0.190 33 N C 0.815 176.300 175.510 -0.042 0.000 1.024 33 N CA 1.686 54.701 53.050 -0.059 0.000 0.853 33 N CB -0.193 38.268 38.487 -0.043 0.000 1.008 33 N HN 0.558 nan 8.380 nan 0.000 0.424 34 N N -1.158 117.526 118.700 -0.026 0.000 2.251 34 N HA 0.056 4.797 4.740 0.002 0.000 0.217 34 N C -0.666 174.856 175.510 0.021 0.000 1.124 34 N CA -0.098 52.953 53.050 0.001 0.000 0.843 34 N CB 0.466 38.956 38.487 0.004 0.000 1.024 34 N HN -0.165 nan 8.380 nan 0.000 0.501 35 S N -0.939 114.760 115.700 -0.001 0.000 2.592 35 S HA 0.436 4.907 4.470 0.002 0.000 0.151 35 S C 0.740 175.315 174.600 -0.041 0.000 1.280 35 S CA -0.400 57.820 58.200 0.034 0.000 1.187 35 S CB -0.465 62.750 63.200 0.026 0.000 1.471 35 S HN 0.350 nan 8.310 nan 0.000 0.409 36 G N 1.631 110.340 108.800 -0.151 0.000 2.484 36 G HA2 -0.019 3.942 3.960 0.002 0.000 0.218 36 G HA3 -0.019 3.942 3.960 0.002 0.000 0.218 36 G C 0.585 175.088 174.900 -0.662 0.000 1.130 36 G CA 0.322 45.064 45.100 -0.597 0.000 0.784 36 G HN 0.706 nan 8.290 nan 0.000 0.543 37 W N 1.425 122.726 121.300 0.001 0.000 2.357 37 W HA 0.436 5.097 4.660 0.002 0.000 0.386 37 W C 0.785 177.306 176.519 0.003 0.000 0.889 37 W CA -1.487 55.861 57.345 0.004 0.000 2.425 37 W CB 0.020 29.482 29.460 0.002 0.000 1.244 37 W HN 0.117 nan 8.180 nan 0.000 0.646 38 G N 1.572 110.446 108.800 0.123 0.000 2.594 38 G HA2 0.366 4.327 3.960 0.002 0.000 0.243 38 G HA3 0.366 4.327 3.960 0.002 0.000 0.243 38 G C 0.075 175.017 174.900 0.069 0.000 1.229 38 G CA 0.446 45.592 45.100 0.076 0.000 0.843 38 G HN -0.020 nan 8.290 nan 0.000 0.578 39 T N -2.434 112.150 114.554 0.049 0.000 2.900 39 T HA 0.582 4.933 4.350 0.002 0.000 0.295 39 T C -0.793 173.925 174.700 0.029 0.000 1.044 39 T CA -0.791 61.341 62.100 0.052 0.000 0.995 39 T CB 1.944 70.838 68.868 0.043 0.000 1.072 39 T HN 0.415 nan 8.240 nan 0.000 0.473 40 V N 2.264 122.219 119.914 0.068 0.000 2.398 40 V HA 0.388 4.510 4.120 0.002 0.000 0.286 40 V C 0.044 176.167 176.094 0.049 0.000 1.026 40 V CA -0.705 61.629 62.300 0.058 0.000 0.868 40 V CB 1.238 33.141 31.823 0.134 0.000 0.982 40 V HN 0.949 nan 8.190 nan 0.000 0.443 41 E N 5.226 125.418 120.200 -0.013 0.000 2.115 41 E HA 0.390 4.741 4.350 0.002 0.000 0.282 41 E C -0.861 175.806 176.600 0.111 0.000 0.987 41 E CA -0.488 55.898 56.400 -0.022 0.000 0.797 41 E CB 1.283 30.785 29.700 -0.329 0.000 1.086 41 E HN 0.437 nan 8.360 nan 0.000 0.397 42 I N 5.598 126.286 120.570 0.196 0.000 2.297 42 I HA 0.201 4.373 4.170 0.002 0.000 0.291 42 I C -2.158 174.142 176.117 0.306 0.000 1.033 42 I CA -2.880 58.551 61.300 0.219 0.000 1.253 42 I CB 0.279 38.361 38.000 0.135 0.000 1.396 42 I HN 0.167 nan 8.210 nan 0.000 0.476 43 P HA 0.281 nan 4.420 nan 0.000 0.267 43 P C -0.510 176.823 177.300 0.054 0.000 1.205 43 P CA 0.221 63.398 63.100 0.127 0.000 0.765 43 P CB 0.915 32.693 31.700 0.130 0.000 0.828 44 I N 2.368 122.917 120.570 -0.035 0.000 2.569 44 I HA 0.323 4.494 4.170 0.002 0.000 0.290 44 I C -0.141 175.957 176.117 -0.031 0.000 1.088 44 I CA -0.431 60.895 61.300 0.043 0.000 1.047 44 I CB 2.491 40.591 38.000 0.167 0.000 1.237 44 I HN 0.132 nan 8.210 nan 0.000 0.421 45 T N 4.980 119.541 114.554 0.012 0.000 2.861 45 T HA 0.523 4.874 4.350 0.002 0.000 0.287 45 T C -0.914 173.813 174.700 0.046 0.000 1.003 45 T CA -0.600 61.495 62.100 -0.009 0.000 0.977 45 T CB 2.600 71.458 68.868 -0.017 0.000 0.996 45 T HN 0.322 nan 8.240 nan 0.000 0.448 46 V N 3.738 123.664 119.914 0.019 0.000 2.638 46 V HA 0.709 4.830 4.120 0.002 0.000 0.306 46 V C -1.228 174.878 176.094 0.019 0.000 1.052 46 V CA -0.528 61.806 62.300 0.057 0.000 0.885 46 V CB 1.741 33.623 31.823 0.098 0.000 0.999 46 V HN 0.741 nan 8.190 nan 0.000 0.424 47 V N 7.080 127.014 119.914 0.035 0.000 2.378 47 V HA 0.569 4.691 4.120 0.002 0.000 0.288 47 V C -0.198 175.915 176.094 0.031 0.000 1.016 47 V CA -0.640 61.672 62.300 0.020 0.000 0.840 47 V CB 1.603 33.437 31.823 0.017 0.000 0.994 47 V HN 0.889 nan 8.190 nan 0.000 0.431 48 K N 4.290 124.704 120.400 0.022 0.000 2.426 48 K HA 0.691 5.012 4.320 0.002 0.000 0.254 48 K C -1.159 175.451 176.600 0.016 0.000 0.936 48 K CA -0.559 55.745 56.287 0.027 0.000 0.801 48 K CB 1.616 34.137 32.500 0.035 0.000 1.139 48 K HN 0.756 nan 8.250 nan 0.000 0.424 49 N N 2.388 121.098 118.700 0.016 0.000 2.710 49 N HA 0.418 5.160 4.740 0.002 0.000 0.257 49 N C -0.424 175.092 175.510 0.009 0.000 1.140 49 N CA 0.725 53.781 53.050 0.010 0.000 0.953 49 N CB 1.697 40.188 38.487 0.007 0.000 1.664 49 N HN 0.797 nan 8.380 nan 0.000 0.497 50 G N 1.365 110.169 108.800 0.007 0.000 2.550 50 G HA2 -0.124 3.837 3.960 0.002 0.000 0.277 50 G HA3 -0.124 3.837 3.960 0.002 0.000 0.277 50 G C -0.583 174.321 174.900 0.006 0.000 1.190 50 G CA 0.213 45.316 45.100 0.005 0.000 0.971 50 G HN 1.528 nan 8.290 nan 0.000 0.559 51 S N -0.051 115.651 115.700 0.004 0.000 2.614 51 S HA 0.856 5.328 4.470 0.002 0.000 0.288 51 S C 0.078 174.680 174.600 0.003 0.000 1.137 51 S CA 0.929 59.131 58.200 0.004 0.000 0.992 51 S CB 1.095 64.296 63.200 0.001 0.000 1.026 51 S HN 2.742 nan 8.310 nan 0.000 0.486 52 G N 3.696 112.499 108.800 0.005 0.000 2.343 52 G HA2 0.400 4.362 3.960 0.002 0.000 0.289 52 G HA3 0.400 4.362 3.960 0.002 0.000 0.289 52 G C -3.508 171.396 174.900 0.007 0.000 1.295 52 G CA -0.660 44.442 45.100 0.003 0.000 0.869 52 G HN 0.676 nan 8.290 nan 0.000 0.522 53 P HA 0.488 nan 4.420 nan 0.000 0.276 53 P C -0.471 176.839 177.300 0.018 0.000 1.261 53 P CA -0.064 63.042 63.100 0.010 0.000 0.800 53 P CB 0.853 32.559 31.700 0.010 0.000 1.066 54 T N 0.472 115.036 114.554 0.017 0.000 2.758 54 T HA 0.344 4.696 4.350 0.002 0.000 0.285 54 T C -0.187 174.529 174.700 0.027 0.000 0.981 54 T CA -0.358 61.755 62.100 0.023 0.000 0.965 54 T CB 0.428 69.303 68.868 0.012 0.000 0.927 54 T HN 0.046 nan 8.240 nan 0.000 0.448 55 V N 5.079 125.016 119.914 0.040 0.000 2.370 55 V HA 0.441 4.562 4.120 0.002 0.000 0.279 55 V C -0.287 175.839 176.094 0.054 0.000 1.029 55 V CA -0.837 61.492 62.300 0.050 0.000 0.870 55 V CB 1.340 33.199 31.823 0.059 0.000 0.984 55 V HN 0.654 nan 8.190 nan 0.000 0.451 56 L N 7.409 128.666 121.223 0.057 0.000 2.280 56 L HA 0.610 4.951 4.340 0.002 0.000 0.287 56 L C -0.769 176.157 176.870 0.093 0.000 1.023 56 L CA 0.139 55.020 54.840 0.070 0.000 0.819 56 L CB 1.076 43.177 42.059 0.069 0.000 1.212 56 L HN 0.533 nan 8.230 nan 0.000 0.420 57 L N 5.214 126.490 121.223 0.088 0.000 2.298 57 L HA 0.617 4.958 4.340 0.002 0.000 0.284 57 L C -0.039 176.876 176.870 0.075 0.000 1.013 57 L CA -0.507 54.388 54.840 0.092 0.000 0.824 57 L CB 1.682 43.792 42.059 0.085 0.000 1.221 57 L HN 0.703 nan 8.230 nan 0.000 0.418 58 T N -0.425 114.173 114.554 0.074 0.000 2.856 58 T HA 0.874 5.226 4.350 0.002 0.000 0.283 58 T C -0.074 174.616 174.700 -0.016 0.000 1.008 58 T CA -0.729 61.379 62.100 0.013 0.000 0.997 58 T CB 2.311 71.147 68.868 -0.054 0.000 0.992 58 T HN 0.664 nan 8.240 nan 0.000 0.454 59 G N -0.979 107.797 108.800 -0.041 0.000 2.694 59 G HA2 0.619 4.581 3.960 0.002 0.000 0.290 59 G HA3 0.619 4.581 3.960 0.002 0.000 0.290 59 G C 0.549 175.402 174.900 -0.078 0.000 1.386 59 G CA -0.442 44.616 45.100 -0.070 0.000 0.872 59 G HN 1.802 nan 8.290 nan 0.000 0.475 60 G N -1.316 107.426 108.800 -0.096 0.000 2.198 60 G HA2 -0.177 3.784 3.960 0.002 0.000 0.260 60 G HA3 -0.177 3.784 3.960 0.002 0.000 0.260 60 G C 1.107 175.974 174.900 -0.055 0.000 1.025 60 G CA 0.706 45.782 45.100 -0.040 0.000 0.769 60 G HN 1.264 nan 8.290 nan 0.000 0.507 61 V N -0.608 119.205 119.914 -0.169 0.000 2.427 61 V HA -0.017 4.104 4.120 0.002 0.000 0.248 61 V C 1.402 177.424 176.094 -0.120 0.000 1.051 61 V CA 2.054 64.258 62.300 -0.160 0.000 1.048 61 V CB -0.311 31.372 31.823 -0.233 0.000 0.666 61 V HN 0.686 nan 8.190 nan 0.000 0.456 62 H N -1.194 117.900 119.070 0.041 0.000 2.467 62 H HA 0.428 4.986 4.556 0.003 0.000 0.326 62 H C 1.203 176.541 175.328 0.016 0.000 1.094 62 H CA 0.019 56.104 56.048 0.063 0.000 1.253 62 H CB 1.585 31.410 29.762 0.104 0.000 1.439 62 H HN 0.157 nan 8.280 nan 0.000 0.479 63 G N 1.706 110.605 108.800 0.166 0.000 2.471 63 G HA2 -0.226 3.735 3.960 0.002 0.000 0.219 63 G HA3 -0.226 3.735 3.960 0.002 0.000 0.219 63 G C 0.817 175.768 174.900 0.085 0.000 1.125 63 G CA 0.715 45.883 45.100 0.113 0.000 0.775 63 G HN 0.766 nan 8.290 nan 0.000 0.548 64 D N -0.010 120.403 120.400 0.022 0.000 2.388 64 D HA 0.072 4.714 4.640 0.002 0.000 0.221 64 D C 0.092 175.997 176.300 -0.658 0.000 1.133 64 D CA -0.226 53.676 54.000 -0.164 0.000 0.831 64 D CB -0.095 40.784 40.800 0.130 0.000 0.962 64 D HN 0.278 nan 8.370 nan 0.000 0.502 65 E N 0.289 120.249 120.200 -0.401 0.000 2.121 65 E HA 0.175 4.526 4.350 0.002 0.000 0.255 65 E C -0.309 176.150 176.600 -0.236 0.000 0.906 65 E CA -0.604 55.584 56.400 -0.353 0.000 0.745 65 E CB 0.822 30.470 29.700 -0.086 0.000 1.155 65 E HN 0.098 nan 8.360 nan 0.000 0.424 66 Y N 1.000 121.318 120.300 0.031 0.000 2.397 66 Y HA -0.019 4.532 4.550 0.002 0.000 0.292 66 Y C 1.875 177.788 175.900 0.023 0.000 1.115 66 Y CA 0.238 58.354 58.100 0.027 0.000 1.208 66 Y CB 0.011 38.484 38.460 0.022 0.000 1.046 66 Y HN 0.406 nan 8.280 nan 0.000 0.552 67 E N 0.273 120.563 120.200 0.150 0.000 2.058 67 E HA -0.147 4.204 4.350 0.002 0.000 0.194 67 E C 2.556 179.211 176.600 0.091 0.000 0.997 67 E CA 1.537 58.004 56.400 0.112 0.000 0.801 67 E CB -0.790 28.961 29.700 0.085 0.000 0.746 67 E HN 0.459 nan 8.360 nan 0.000 0.450 68 G N 0.034 108.874 108.800 0.066 0.000 2.443 68 G HA2 -0.278 3.683 3.960 0.002 0.000 0.219 68 G HA3 -0.278 3.683 3.960 0.002 0.000 0.219 68 G C 1.340 176.274 174.900 0.056 0.000 1.131 68 G CA 0.531 45.664 45.100 0.055 0.000 0.775 68 G HN 0.223 nan 8.290 nan 0.000 0.547 69 Q N -0.293 119.549 119.800 0.071 0.000 2.084 69 Q HA 0.001 4.343 4.340 0.002 0.000 0.202 69 Q C 2.513 178.559 176.000 0.077 0.000 0.978 69 Q CA 1.006 56.858 55.803 0.082 0.000 0.844 69 Q CB -0.140 28.671 28.738 0.122 0.000 0.898 69 Q HN 0.518 nan 8.270 nan 0.000 0.426 70 I N 0.343 120.963 120.570 0.083 0.000 2.193 70 I HA -0.213 3.959 4.170 0.002 0.000 0.240 70 I C 2.435 178.582 176.117 0.050 0.000 1.084 70 I CA 0.847 62.184 61.300 0.062 0.000 1.365 70 I CB -0.389 37.648 38.000 0.062 0.000 1.064 70 I HN 0.138 nan 8.210 nan 0.000 0.410 71 A N 0.901 123.754 122.820 0.055 0.000 1.908 71 A HA -0.176 4.145 4.320 0.002 0.000 0.218 71 A C 2.260 179.869 177.584 0.042 0.000 1.181 71 A CA 1.687 53.751 52.037 0.045 0.000 0.627 71 A CB -0.808 18.225 19.000 0.055 0.000 0.818 71 A HN 0.420 nan 8.150 nan 0.000 0.445 72 I N 0.157 120.757 120.570 0.050 0.000 2.480 72 I HA -0.159 4.013 4.170 0.002 0.000 0.251 72 I C 2.792 178.933 176.117 0.040 0.000 1.124 72 I CA 1.226 62.554 61.300 0.047 0.000 1.444 72 I CB -0.175 37.857 38.000 0.053 0.000 1.098 72 I HN 0.471 nan 8.210 nan 0.000 0.428 73 S N 0.199 115.924 115.700 0.042 0.000 2.383 73 S HA -0.231 4.241 4.470 0.002 0.000 0.227 73 S C 1.692 176.309 174.600 0.028 0.000 1.026 73 S CA 1.440 59.662 58.200 0.037 0.000 0.981 73 S CB -0.468 62.759 63.200 0.045 0.000 0.818 73 S HN 0.447 nan 8.310 nan 0.000 0.472 74 D N 1.638 122.054 120.400 0.027 0.000 2.087 74 D HA -0.129 4.513 4.640 0.002 0.000 0.192 74 D C 1.904 178.213 176.300 0.014 0.000 0.993 74 D CA 1.313 55.324 54.000 0.019 0.000 0.828 74 D CB -0.564 40.246 40.800 0.017 0.000 0.968 74 D HN 0.306 nan 8.370 nan 0.000 0.448 75 L N 0.540 121.773 121.223 0.015 0.000 2.043 75 L HA -0.088 4.254 4.340 0.002 0.000 0.212 75 L C 2.192 179.070 176.870 0.013 0.000 1.075 75 L CA 2.316 57.163 54.840 0.013 0.000 0.752 75 L CB -1.049 41.020 42.059 0.015 0.000 0.891 75 L HN 0.140 nan 8.230 nan 0.000 0.432 76 A N -0.827 122.003 122.820 0.017 0.000 2.019 76 A HA -0.227 4.095 4.320 0.002 0.000 0.219 76 A C 2.519 180.105 177.584 0.003 0.000 1.164 76 A CA 1.667 53.711 52.037 0.012 0.000 0.644 76 A CB -0.616 18.392 19.000 0.014 0.000 0.805 76 A HN 0.526 nan 8.150 nan 0.000 0.449 77 R N -0.827 119.676 120.500 0.005 0.000 2.119 77 R HA 0.023 4.364 4.340 0.002 0.000 0.222 77 R C 2.112 178.412 176.300 0.001 0.000 1.088 77 R CA 1.141 57.242 56.100 0.002 0.000 0.984 77 R CB -0.065 30.239 30.300 0.007 0.000 0.884 77 R HN 0.482 nan 8.270 nan 0.000 0.447 78 R N -0.538 119.963 120.500 0.002 0.000 2.225 78 R HA 0.104 4.446 4.340 0.002 0.000 0.194 78 R C 0.113 176.414 176.300 0.001 0.000 0.957 78 R CA -0.321 55.779 56.100 0.001 0.000 1.042 78 R CB 0.026 30.327 30.300 0.001 0.000 1.004 78 R HN 0.035 nan 8.270 nan 0.000 0.509 79 L N 2.565 123.790 121.223 0.002 0.000 2.499 79 L HA 0.038 4.380 4.340 0.002 0.000 0.273 79 L C -0.276 176.595 176.870 0.002 0.000 1.195 79 L CA 0.751 55.593 54.840 0.003 0.000 0.882 79 L CB 0.311 42.375 42.059 0.008 0.000 1.133 79 L HN -0.023 nan 8.230 nan 0.000 0.483 80 R N 5.378 125.879 120.500 0.001 0.000 2.711 80 R HA 0.387 4.728 4.340 0.002 0.000 0.284 80 R C -1.847 174.454 176.300 0.001 0.000 0.968 80 R CA -1.706 54.394 56.100 -0.000 0.000 0.924 80 R CB 0.874 31.173 30.300 -0.001 0.000 1.162 80 R HN 0.403 nan 8.270 nan 0.000 0.465 81 P HA -0.237 nan 4.420 nan 0.000 0.216 81 P C 0.238 177.539 177.300 0.002 0.000 1.157 81 P CA 1.493 64.594 63.100 0.001 0.000 0.880 81 P CB 0.238 31.937 31.700 -0.001 0.000 0.791 82 E N -0.712 119.488 120.200 0.000 0.000 2.516 82 E HA -0.113 4.239 4.350 0.002 0.000 0.199 82 E C 1.339 177.939 176.600 0.000 0.000 1.069 82 E CA 0.399 56.799 56.400 0.000 0.000 0.876 82 E CB -0.274 29.426 29.700 -0.001 0.000 0.843 82 E HN 0.522 nan 8.360 nan 0.000 0.530 83 E N 0.306 120.506 120.200 0.001 0.000 2.478 83 E HA 0.030 4.382 4.350 0.002 0.000 0.194 83 E C -0.030 176.572 176.600 0.003 0.000 1.045 83 E CA 0.128 56.529 56.400 0.001 0.000 0.868 83 E CB 0.811 30.512 29.700 0.001 0.000 0.885 83 E HN -0.053 nan 8.360 nan 0.000 0.505 84 V N 2.182 122.098 119.914 0.005 0.000 2.448 84 V HA 0.161 4.283 4.120 0.002 0.000 0.295 84 V C -0.382 175.716 176.094 0.007 0.000 1.025 84 V CA -0.701 61.604 62.300 0.008 0.000 0.859 84 V CB 1.760 33.590 31.823 0.012 0.000 0.988 84 V HN 0.051 nan 8.190 nan 0.000 0.431 85 Q N 3.517 123.321 119.800 0.007 0.000 2.456 85 Q HA 0.658 4.999 4.340 0.002 0.000 0.252 85 Q C 0.422 176.427 176.000 0.008 0.000 1.042 85 Q CA 0.437 56.243 55.803 0.005 0.000 0.766 85 Q CB 1.699 30.437 28.738 0.001 0.000 1.196 85 Q HN 1.118 nan 8.270 nan 0.000 0.504 86 G N 2.232 111.039 108.800 0.012 0.000 2.250 86 G HA2 -0.078 3.884 3.960 0.002 0.000 0.189 86 G HA3 -0.078 3.884 3.960 0.002 0.000 0.189 86 G C -1.223 173.692 174.900 0.025 0.000 1.298 86 G CA -0.785 44.325 45.100 0.017 0.000 1.246 86 G HN 0.451 nan 8.290 nan 0.000 0.513 87 R N -0.941 119.578 120.500 0.032 0.000 2.566 87 R HA 0.602 4.944 4.340 0.002 0.000 0.271 87 R C -1.717 174.613 176.300 0.050 0.000 1.071 87 R CA -0.555 55.572 56.100 0.045 0.000 0.915 87 R CB 2.152 32.486 30.300 0.057 0.000 1.228 87 R HN 0.827 nan 8.270 nan 0.000 0.449 88 V N 5.637 125.586 119.914 0.057 0.000 2.483 88 V HA 0.502 4.624 4.120 0.002 0.000 0.297 88 V C -0.178 175.964 176.094 0.080 0.000 1.027 88 V CA -0.675 61.661 62.300 0.060 0.000 0.855 88 V CB 1.691 33.542 31.823 0.047 0.000 0.995 88 V HN 0.622 nan 8.190 nan 0.000 0.424 89 I N 5.555 126.177 120.570 0.086 0.000 2.362 89 I HA 0.541 4.712 4.170 0.002 0.000 0.289 89 I C -0.424 175.748 176.117 0.091 0.000 0.994 89 I CA -0.328 61.041 61.300 0.114 0.000 1.158 89 I CB 1.675 39.740 38.000 0.109 0.000 1.315 89 I HN 0.480 nan 8.210 nan 0.000 0.451 90 M N 7.625 127.280 119.600 0.092 0.000 2.134 90 M HA 0.420 4.902 4.480 0.002 0.000 0.310 90 M C -1.276 175.067 176.300 0.072 0.000 0.966 90 M CA -0.488 54.855 55.300 0.071 0.000 0.922 90 M CB 1.943 34.576 32.600 0.054 0.000 1.537 90 M HN 0.342 nan 8.290 nan 0.000 0.424 91 L N 6.266 127.528 121.223 0.066 0.000 2.408 91 L HA 0.389 4.730 4.340 0.002 0.000 0.257 91 L C -1.690 175.208 176.870 0.047 0.000 1.053 91 L CA -1.009 53.870 54.840 0.065 0.000 0.922 91 L CB 0.965 43.063 42.059 0.065 0.000 1.261 91 L HN 0.385 nan 8.230 nan 0.000 0.458 92 P HA 0.017 nan 4.420 nan 0.000 0.229 92 P C 0.282 177.610 177.300 0.047 0.000 1.160 92 P CA 0.505 63.633 63.100 0.047 0.000 0.777 92 P CB 0.683 32.416 31.700 0.054 0.000 0.814 93 A N -0.482 122.374 122.820 0.059 0.000 3.156 93 A HA 0.393 4.714 4.320 0.002 0.000 0.311 93 A C 0.829 178.459 177.584 0.076 0.000 1.129 93 A CA -0.331 51.749 52.037 0.070 0.000 0.809 93 A CB 0.047 19.102 19.000 0.093 0.000 1.257 93 A HN -0.173 nan 8.150 nan 0.000 0.491 94 V N 0.663 120.606 119.914 0.047 0.000 2.302 94 V HA -0.058 4.063 4.120 0.002 0.000 0.243 94 V C 1.449 177.599 176.094 0.094 0.000 1.036 94 V CA 1.693 64.026 62.300 0.055 0.000 1.020 94 V CB -0.347 31.470 31.823 -0.010 0.000 0.657 94 V HN 0.773 nan 8.190 nan 0.000 0.453 95 N N 1.002 119.755 118.700 0.089 0.000 3.124 95 N HA 0.075 4.816 4.740 0.002 0.000 0.284 95 N C 1.080 176.664 175.510 0.124 0.000 1.209 95 N CA 0.016 53.147 53.050 0.135 0.000 1.149 95 N CB 0.352 38.914 38.487 0.125 0.000 1.434 95 N HN 0.137 nan 8.380 nan 0.000 0.529 96 M N 1.320 120.999 119.600 0.133 0.000 2.106 96 M HA -0.090 4.391 4.480 0.002 0.000 0.259 96 M C -0.716 175.601 176.300 0.029 0.000 1.068 96 M CA 1.392 56.743 55.300 0.084 0.000 1.100 96 M CB -1.858 30.794 32.600 0.087 0.000 1.351 96 M HN 0.238 nan 8.290 nan 0.000 0.404 97 P HA -0.086 nan 4.420 nan 0.000 0.215 97 P C 1.190 178.471 177.300 -0.033 0.000 1.153 97 P CA 1.990 65.029 63.100 -0.103 0.000 0.853 97 P CB -0.177 31.360 31.700 -0.271 0.000 0.788 98 A N -1.145 121.686 122.820 0.017 0.000 2.014 98 A HA -0.109 4.213 4.320 0.002 0.000 0.218 98 A C 2.137 179.762 177.584 0.069 0.000 1.163 98 A CA 1.082 53.148 52.037 0.048 0.000 0.652 98 A CB -1.497 17.556 19.000 0.089 0.000 0.808 98 A HN 0.115 nan 8.150 nan 0.000 0.449 99 I N -0.533 120.083 120.570 0.076 0.000 2.315 99 I HA -0.282 3.890 4.170 0.002 0.000 0.248 99 I C 2.679 178.848 176.117 0.087 0.000 1.117 99 I CA 1.233 62.593 61.300 0.101 0.000 1.404 99 I CB -0.301 37.759 38.000 0.100 0.000 1.071 99 I HN 0.408 nan 8.210 nan 0.000 0.419 100 Q N 0.213 120.042 119.800 0.048 0.000 2.167 100 Q HA -0.155 4.186 4.340 0.002 0.000 0.202 100 Q C 2.204 178.221 176.000 0.029 0.000 0.970 100 Q CA 1.908 57.729 55.803 0.029 0.000 0.855 100 Q CB -0.090 28.647 28.738 -0.002 0.000 0.911 100 Q HN 0.580 nan 8.270 nan 0.000 0.438 101 S N -0.392 115.324 115.700 0.027 0.000 2.548 101 S HA -0.000 4.471 4.470 0.002 0.000 0.215 101 S C 0.306 174.934 174.600 0.047 0.000 0.976 101 S CA 0.373 58.585 58.200 0.020 0.000 0.908 101 S CB 0.312 63.510 63.200 -0.004 0.000 0.781 101 S HN 0.336 nan 8.310 nan 0.000 0.519 102 D N 1.702 122.159 120.400 0.095 0.000 2.699 102 D HA -0.140 4.501 4.640 0.002 0.000 0.239 102 D C -0.128 176.242 176.300 0.118 0.000 1.136 102 D CA 1.279 55.385 54.000 0.176 0.000 0.668 102 D CB -1.554 39.382 40.800 0.227 0.000 1.060 102 D HN 0.739 nan 8.370 nan 0.000 0.429 103 T N -3.518 111.074 114.554 0.062 0.000 2.906 103 T HA 0.537 4.889 4.350 0.002 0.000 0.295 103 T C 0.984 175.706 174.700 0.037 0.000 1.075 103 T CA -0.570 61.528 62.100 -0.004 0.000 1.005 103 T CB 2.020 70.865 68.868 -0.038 0.000 1.136 103 T HN 0.131 nan 8.240 nan 0.000 0.498 104 R N 0.137 120.635 120.500 -0.003 0.000 2.066 104 R HA 0.136 4.478 4.340 0.002 0.000 0.232 104 R C 0.408 176.726 176.300 0.030 0.000 1.131 104 R CA 0.786 56.866 56.100 -0.032 0.000 0.955 104 R CB -0.368 29.828 30.300 -0.174 0.000 0.851 104 R HN 0.669 nan 8.270 nan 0.000 0.432 105 L N 0.677 121.903 121.223 0.005 0.000 2.399 105 L HA 0.184 4.525 4.340 0.002 0.000 0.266 105 L C 0.431 177.329 176.870 0.047 0.000 1.114 105 L CA -0.545 54.317 54.840 0.036 0.000 0.804 105 L CB 1.435 43.497 42.059 0.005 0.000 1.146 105 L HN 0.027 nan 8.230 nan 0.000 0.451 106 S N 2.346 118.084 115.700 0.063 0.000 2.510 106 S HA 0.181 4.653 4.470 0.002 0.000 0.279 106 S C -1.348 173.252 174.600 -0.001 0.000 1.284 106 S CA -1.192 57.034 58.200 0.043 0.000 1.059 106 S CB 0.648 63.893 63.200 0.075 0.000 0.901 106 S HN 0.447 nan 8.310 nan 0.000 0.491 107 P HA 0.007 nan 4.420 nan 0.000 0.237 107 P C 1.143 178.402 177.300 -0.069 0.000 1.178 107 P CA 0.338 63.409 63.100 -0.048 0.000 0.766 107 P CB 0.073 31.738 31.700 -0.058 0.000 0.876 108 V N 1.657 121.517 119.914 -0.090 0.000 2.374 108 V HA -0.078 4.044 4.120 0.002 0.000 0.241 108 V C 1.736 177.809 176.094 -0.035 0.000 1.034 108 V CA 2.366 64.602 62.300 -0.107 0.000 1.037 108 V CB -0.789 30.898 31.823 -0.227 0.000 0.682 108 V HN 0.237 nan 8.190 nan 0.000 0.463 109 D N -1.356 119.048 120.400 0.007 0.000 2.540 109 D HA 0.236 4.878 4.640 0.002 0.000 0.229 109 D C 1.453 177.767 176.300 0.022 0.000 1.250 109 D CA 0.573 54.589 54.000 0.025 0.000 0.817 109 D CB 0.373 41.209 40.800 0.059 0.000 1.060 109 D HN 0.413 nan 8.370 nan 0.000 0.508 110 G N 0.738 109.547 108.800 0.016 0.000 2.196 110 G HA2 -0.338 3.623 3.960 0.002 0.000 0.268 110 G HA3 -0.338 3.623 3.960 0.002 0.000 0.268 110 G C 0.344 175.263 174.900 0.031 0.000 0.975 110 G CA 0.126 45.235 45.100 0.015 0.000 0.648 110 G HN 0.341 nan 8.290 nan 0.000 0.538 111 R N 0.801 121.330 120.500 0.049 0.000 2.582 111 R HA 0.360 4.702 4.340 0.002 0.000 0.271 111 R C -0.216 176.136 176.300 0.088 0.000 1.078 111 R CA -0.895 55.242 56.100 0.061 0.000 1.127 111 R CB 0.382 30.719 30.300 0.061 0.000 1.038 111 R HN 0.282 nan 8.270 nan 0.000 0.500 112 D N 2.460 122.920 120.400 0.101 0.000 2.365 112 D HA 0.017 4.659 4.640 0.002 0.000 0.237 112 D C 1.224 177.650 176.300 0.210 0.000 1.190 112 D CA -0.179 53.922 54.000 0.167 0.000 0.867 112 D CB 0.560 41.448 40.800 0.147 0.000 1.050 112 D HN 0.508 nan 8.370 nan 0.000 0.491 113 I N 4.114 124.825 120.570 0.234 0.000 2.399 113 I HA -0.281 3.890 4.170 0.002 0.000 0.254 113 I C 1.255 177.532 176.117 0.268 0.000 1.146 113 I CA 0.959 62.356 61.300 0.162 0.000 1.412 113 I CB 0.110 38.189 38.000 0.132 0.000 1.076 113 I HN 0.221 nan 8.210 nan 0.000 0.432 114 N N 0.789 119.722 118.700 0.388 0.000 2.362 114 N HA 0.028 4.769 4.740 0.002 0.000 0.204 114 N C 0.618 176.346 175.510 0.365 0.000 1.166 114 N CA 0.302 53.618 53.050 0.443 0.000 0.831 114 N CB 0.065 38.730 38.487 0.297 0.000 1.008 114 N HN 0.245 nan 8.380 nan 0.000 0.472 115 R N -1.347 119.322 120.500 0.283 0.000 2.565 115 R HA 0.291 4.632 4.340 0.002 0.000 0.347 115 R C 0.244 176.637 176.300 0.155 0.000 1.010 115 R CA 0.005 56.225 56.100 0.200 0.000 1.126 115 R CB -0.537 29.847 30.300 0.141 0.000 1.331 115 R HN 0.197 nan 8.270 nan 0.000 0.552 116 C N 0.340 119.719 119.300 0.132 0.000 3.183 116 C HA 0.392 4.853 4.460 0.002 0.000 0.285 116 C C 0.533 175.477 174.990 -0.077 0.000 1.313 116 C CA -0.625 58.386 59.018 -0.011 0.000 1.711 116 C CB -0.907 26.766 27.740 -0.112 0.000 2.135 116 C HN 0.111 nan 8.230 nan 0.000 0.651 117 F N 2.903 122.914 119.950 0.102 0.000 2.418 117 F HA 0.289 4.817 4.527 0.002 0.000 0.341 117 F C -0.577 175.272 175.800 0.083 0.000 1.120 117 F CA -1.745 56.322 58.000 0.110 0.000 1.232 117 F CB 0.320 39.408 39.000 0.145 0.000 1.175 117 F HN 0.027 nan 8.300 nan 0.000 0.569 118 P HA 0.149 nan 4.420 nan 0.000 0.233 118 P C 0.367 177.757 177.300 0.150 0.000 1.167 118 P CA 1.040 64.301 63.100 0.268 0.000 0.770 118 P CB 0.255 32.065 31.700 0.184 0.000 0.837 119 G N 0.040 108.871 108.800 0.051 0.000 2.498 119 G HA2 -0.032 3.929 3.960 0.002 0.000 0.651 119 G HA3 -0.032 3.929 3.960 0.002 0.000 0.651 119 G C -1.958 172.956 174.900 0.023 0.000 1.284 119 G CA -0.360 44.735 45.100 -0.008 0.000 0.950 119 G HN 0.299 nan 8.290 nan 0.000 0.511 120 D N 0.046 120.422 120.400 -0.040 0.000 2.602 120 D HA 0.534 5.176 4.640 0.002 0.000 0.245 120 D C -1.197 174.975 176.300 -0.213 0.000 1.325 120 D CA -1.623 52.309 54.000 -0.114 0.000 0.952 120 D CB 2.215 42.971 40.800 -0.074 0.000 1.317 120 D HN 0.081 nan 8.370 nan 0.000 0.577 121 P HA -0.062 nan 4.420 nan 0.000 0.222 121 P C 0.548 177.721 177.300 -0.213 0.000 1.147 121 P CA 0.688 63.487 63.100 -0.502 0.000 0.790 121 P CB 0.408 31.650 31.700 -0.763 0.000 0.780 122 R N -0.744 119.658 120.500 -0.162 0.000 2.432 122 R HA 0.310 4.651 4.340 0.002 0.000 0.260 122 R C 1.496 177.754 176.300 -0.070 0.000 0.935 122 R CA -0.110 55.934 56.100 -0.093 0.000 1.080 122 R CB 0.259 30.516 30.300 -0.072 0.000 1.155 122 R HN 0.138 nan 8.270 nan 0.000 0.531 123 G N 0.776 109.529 108.800 -0.078 0.000 2.494 123 G HA2 0.117 4.079 3.960 0.002 0.000 0.270 123 G HA3 0.117 4.079 3.960 0.002 0.000 0.270 123 G C 0.274 175.152 174.900 -0.036 0.000 1.423 123 G CA -0.302 44.767 45.100 -0.052 0.000 1.055 123 G HN 0.172 nan 8.290 nan 0.000 0.536 124 T N -2.940 111.606 114.554 -0.013 0.000 2.732 124 T HA 0.186 4.538 4.350 0.002 0.000 0.287 124 T C 1.269 175.993 174.700 0.039 0.000 0.993 124 T CA 0.014 62.130 62.100 0.027 0.000 0.966 124 T CB 0.553 69.447 68.868 0.043 0.000 1.047 124 T HN 0.300 nan 8.240 nan 0.000 0.527 125 F N 1.208 121.137 119.950 -0.035 0.000 2.043 125 F HA -0.198 4.331 4.527 0.003 0.000 0.297 125 F C 2.785 178.564 175.800 -0.034 0.000 1.118 125 F CA 2.577 60.557 58.000 -0.034 0.000 1.202 125 F CB -0.820 38.162 39.000 -0.030 0.000 0.965 125 F HN 0.605 nan 8.300 nan 0.000 0.482 126 S N -0.328 115.460 115.700 0.147 0.000 2.382 126 S HA -0.236 4.236 4.470 0.002 0.000 0.228 126 S C 1.788 176.318 174.600 -0.117 0.000 1.027 126 S CA 1.437 59.662 58.200 0.041 0.000 0.991 126 S CB -0.419 62.835 63.200 0.090 0.000 0.823 126 S HN 0.546 nan 8.310 nan 0.000 0.469 127 Q N 0.438 120.180 119.800 -0.096 0.000 2.119 127 Q HA -0.027 4.314 4.340 0.002 0.000 0.201 127 Q C 2.232 178.156 176.000 -0.127 0.000 0.972 127 Q CA 1.170 56.901 55.803 -0.120 0.000 0.847 127 Q CB -0.269 28.425 28.738 -0.072 0.000 0.903 127 Q HN 0.571 nan 8.270 nan 0.000 0.433 128 M N 0.396 119.902 119.600 -0.156 0.000 2.123 128 M HA -0.128 4.353 4.480 0.002 0.000 0.263 128 M C 1.995 178.221 176.300 -0.124 0.000 1.069 128 M CA 1.077 56.294 55.300 -0.140 0.000 1.133 128 M CB -0.002 32.470 32.600 -0.213 0.000 1.356 128 M HN 0.283 nan 8.290 nan 0.000 0.415 129 L N 1.441 122.485 121.223 -0.299 0.000 2.012 129 L HA -0.077 4.264 4.340 0.002 0.000 0.210 129 L C 2.581 179.406 176.870 -0.075 0.000 1.073 129 L CA 2.373 57.084 54.840 -0.215 0.000 0.748 129 L CB -1.360 40.508 42.059 -0.318 0.000 0.891 129 L HN 0.388 nan 8.230 nan 0.000 0.431 130 A N -1.234 121.430 122.820 -0.260 0.000 1.892 130 A HA -0.329 3.993 4.320 0.002 0.000 0.218 130 A C 2.430 179.928 177.584 -0.145 0.000 1.188 130 A CA 1.976 53.647 52.037 -0.610 0.000 0.631 130 A CB -1.216 17.078 19.000 -1.175 0.000 0.822 130 A HN 0.760 nan 8.150 nan 0.000 0.447 131 H N -1.712 117.292 119.070 -0.111 0.000 2.290 131 H HA -0.201 4.357 4.556 0.002 0.000 0.298 131 H C 2.021 177.413 175.328 0.107 0.000 1.087 131 H CA 2.225 58.283 56.048 0.017 0.000 1.291 131 H CB -0.483 29.277 29.762 -0.003 0.000 1.369 131 H HN 0.488 nan 8.280 nan 0.000 0.492 132 F N 1.357 121.254 119.950 -0.089 0.000 2.095 132 F HA -0.218 4.311 4.527 0.003 0.000 0.298 132 F C 2.593 178.347 175.800 -0.076 0.000 1.104 132 F CA 1.283 59.221 58.000 -0.105 0.000 1.232 132 F CB -0.694 38.283 39.000 -0.038 0.000 0.987 132 F HN 0.101 nan 8.300 nan 0.000 0.475 133 L N 0.122 121.378 121.223 0.054 0.000 2.012 133 L HA -0.253 4.089 4.340 0.002 0.000 0.210 133 L C 2.171 179.087 176.870 0.077 0.000 1.073 133 L CA 2.358 57.198 54.840 0.001 0.000 0.748 133 L CB -0.786 41.347 42.059 0.123 0.000 0.891 133 L HN 0.280 nan 8.230 nan 0.000 0.431 134 D N -1.360 119.163 120.400 0.204 0.000 2.162 134 D HA -0.118 4.523 4.640 0.002 0.000 0.203 134 D C 2.022 178.304 176.300 -0.030 0.000 0.967 134 D CA 1.023 55.145 54.000 0.203 0.000 0.840 134 D CB 0.333 41.321 40.800 0.313 0.000 0.972 134 D HN 0.062 nan 8.370 nan 0.000 0.482 135 S N -1.124 114.461 115.700 -0.193 0.000 2.470 135 S HA 0.060 4.532 4.470 0.002 0.000 0.222 135 S C 1.772 176.214 174.600 -0.263 0.000 1.024 135 S CA 0.194 58.237 58.200 -0.261 0.000 0.931 135 S CB 0.690 63.595 63.200 -0.493 0.000 0.791 135 S HN 0.150 nan 8.310 nan 0.000 0.513 136 V N 1.235 120.922 119.914 -0.378 0.000 2.743 136 V HA 0.127 4.249 4.120 0.002 0.000 0.237 136 V C 1.918 177.709 176.094 -0.505 0.000 1.113 136 V CA 0.493 62.526 62.300 -0.445 0.000 1.141 136 V CB -0.271 31.166 31.823 -0.644 0.000 0.873 136 V HN 0.305 nan 8.190 nan 0.000 0.486 137 I N -0.043 120.175 120.570 -0.587 0.000 2.188 137 I HA -0.090 4.081 4.170 0.002 0.000 0.237 137 I C 2.396 178.358 176.117 -0.257 0.000 1.073 137 I CA 1.372 62.388 61.300 -0.473 0.000 1.359 137 I CB -1.140 36.624 38.000 -0.394 0.000 1.083 137 I HN 0.276 nan 8.210 nan 0.000 0.412 138 L N 2.222 123.381 121.223 -0.106 0.000 2.051 138 L HA -0.142 4.200 4.340 0.002 0.000 0.214 138 L C -0.652 176.164 176.870 -0.090 0.000 1.076 138 L CA 2.388 57.212 54.840 -0.027 0.000 0.758 138 L CB -2.017 40.068 42.059 0.044 0.000 0.890 138 L HN 0.100 nan 8.230 nan 0.000 0.433 139 P HA -0.151 nan 4.420 nan 0.000 0.223 139 P C 1.799 179.042 177.300 -0.096 0.000 1.144 139 P CA 1.419 64.460 63.100 -0.099 0.000 0.783 139 P CB -0.161 31.480 31.700 -0.099 0.000 0.771 140 M N -1.512 118.012 119.600 -0.127 0.000 2.492 140 M HA 0.030 4.512 4.480 0.002 0.000 0.262 140 M C 0.901 177.160 176.300 -0.068 0.000 1.090 140 M CA 0.281 55.514 55.300 -0.112 0.000 1.110 140 M CB -0.277 32.212 32.600 -0.187 0.000 1.407 140 M HN -0.154 nan 8.290 nan 0.000 0.470 141 A N 0.601 123.384 122.820 -0.061 0.000 2.331 141 A HA 0.151 4.472 4.320 0.002 0.000 0.283 141 A C 0.319 177.886 177.584 -0.029 0.000 1.142 141 A CA -0.533 51.483 52.037 -0.034 0.000 0.812 141 A CB 0.359 19.343 19.000 -0.027 0.000 1.074 141 A HN 0.231 nan 8.150 nan 0.000 0.497 142 D N 0.707 121.100 120.400 -0.012 0.000 2.277 142 D HA 0.144 4.786 4.640 0.002 0.000 0.209 142 D C 0.234 176.533 176.300 -0.003 0.000 0.970 142 D CA 1.058 55.053 54.000 -0.008 0.000 0.874 142 D CB 0.464 41.266 40.800 0.002 0.000 0.982 142 D HN 0.547 nan 8.370 nan 0.000 0.504 143 I N -0.342 120.232 120.570 0.008 0.000 2.802 143 I HA 0.230 4.402 4.170 0.002 0.000 0.298 143 I C -1.644 174.483 176.117 0.017 0.000 1.176 143 I CA -0.558 60.750 61.300 0.013 0.000 1.025 143 I CB 2.383 40.410 38.000 0.044 0.000 1.243 143 I HN -0.286 nan 8.210 nan 0.000 0.424 144 S N 5.624 121.326 115.700 0.003 0.000 2.561 144 S HA 0.692 5.164 4.470 0.002 0.000 0.303 144 S C -1.392 173.232 174.600 0.040 0.000 1.110 144 S CA -0.447 57.767 58.200 0.023 0.000 1.034 144 S CB 1.468 64.641 63.200 -0.044 0.000 1.010 144 S HN 0.383 nan 8.310 nan 0.000 0.482 145 V N 4.719 124.684 119.914 0.086 0.000 2.350 145 V HA 0.413 4.534 4.120 0.002 0.000 0.285 145 V C -0.610 175.556 176.094 0.121 0.000 1.014 145 V CA -0.757 61.596 62.300 0.089 0.000 0.831 145 V CB 1.347 33.255 31.823 0.141 0.000 1.000 145 V HN 0.903 nan 8.190 nan 0.000 0.433 146 D N 5.436 125.914 120.400 0.130 0.000 2.392 146 D HA 0.453 5.095 4.640 0.002 0.000 0.228 146 D C -0.251 176.139 176.300 0.149 0.000 1.074 146 D CA -0.271 53.839 54.000 0.184 0.000 0.838 146 D CB 1.131 42.137 40.800 0.344 0.000 1.067 146 D HN 0.419 nan 8.370 nan 0.000 0.511 147 M N 4.084 123.697 119.600 0.022 0.000 2.063 147 M HA 0.268 4.749 4.480 0.002 0.000 0.348 147 M C -0.146 176.072 176.300 -0.136 0.000 1.180 147 M CA -0.387 54.920 55.300 0.011 0.000 1.059 147 M CB 1.110 33.737 32.600 0.046 0.000 1.544 147 M HN 0.325 nan 8.290 nan 0.000 0.447 148 H N 0.670 119.757 119.070 0.029 0.000 2.754 148 H HA 0.726 5.283 4.556 0.002 0.000 0.352 148 H C -0.069 175.268 175.328 0.015 0.000 1.213 148 H CA -0.410 55.661 56.048 0.038 0.000 1.244 148 H CB 2.218 32.020 29.762 0.067 0.000 1.843 148 H HN 0.652 nan 8.280 nan 0.000 0.587 149 T N -3.185 111.455 114.554 0.143 0.000 2.681 149 T HA 0.506 4.857 4.350 0.002 0.000 0.296 149 T C 0.483 175.231 174.700 0.081 0.000 1.157 149 T CA -0.283 61.837 62.100 0.033 0.000 1.025 149 T CB 1.120 69.963 68.868 -0.041 0.000 1.441 149 T HN 0.525 nan 8.240 nan 0.000 0.504 150 A N -0.290 122.547 122.820 0.028 0.000 2.251 150 A HA 0.620 4.941 4.320 0.002 0.000 0.209 150 A C 1.799 179.402 177.584 0.033 0.000 1.187 150 A CA 1.039 53.170 52.037 0.156 0.000 0.823 150 A CB -1.735 17.419 19.000 0.258 0.000 0.846 150 A HN 2.067 nan 8.150 nan 0.000 0.486 151 G N 0.085 108.856 108.800 -0.050 0.000 2.685 151 G HA2 -0.422 3.540 3.960 0.002 0.000 0.329 151 G HA3 -0.422 3.540 3.960 0.002 0.000 0.329 151 G C 0.623 175.435 174.900 -0.146 0.000 1.271 151 G CA 1.180 46.203 45.100 -0.128 0.000 1.003 151 G HN 0.690 nan 8.290 nan 0.000 0.549 152 H N 0.650 119.687 119.070 -0.055 0.000 2.548 152 H HA 0.406 4.964 4.556 0.002 0.000 0.265 152 H C 2.747 178.020 175.328 -0.092 0.000 0.969 152 H CA 1.102 57.135 56.048 -0.024 0.000 1.155 152 H CB 0.394 30.140 29.762 -0.027 0.000 1.394 152 H HN 0.270 nan 8.280 nan 0.000 0.570 153 S N -0.331 115.283 115.700 -0.144 0.000 2.388 153 S HA 0.056 4.528 4.470 0.002 0.000 0.223 153 S C -0.380 173.685 174.600 -0.891 0.000 1.034 153 S CA 0.805 58.656 58.200 -0.583 0.000 0.963 153 S CB 0.240 62.961 63.200 -0.798 0.000 0.827 153 S HN 0.288 nan 8.310 nan 0.000 0.481 154 Y N -0.131 120.275 120.300 0.177 0.000 2.689 154 Y HA 0.553 5.105 4.550 0.002 0.000 0.333 154 Y C -0.699 175.212 175.900 0.018 0.000 1.190 154 Y CA -1.899 56.314 58.100 0.187 0.000 1.063 154 Y CB 0.330 38.949 38.460 0.264 0.000 1.294 154 Y HN -0.178 nan 8.280 nan 0.000 0.466 155 D N 0.367 120.724 120.400 -0.073 0.000 2.294 155 D HA 0.580 5.222 4.640 0.002 0.000 0.250 155 D C -0.881 175.134 176.300 -0.476 0.000 1.058 155 D CA -0.176 53.480 54.000 -0.573 0.000 0.950 155 D CB 1.422 41.329 40.800 -1.488 0.000 1.158 155 D HN 0.566 nan 8.370 nan 0.000 0.453 156 S N 0.174 115.519 115.700 -0.592 0.000 2.548 156 S HA 0.473 4.945 4.470 0.002 0.000 0.286 156 S C -0.342 173.988 174.600 -0.450 0.000 1.098 156 S CA -0.919 56.810 58.200 -0.786 0.000 0.930 156 S CB 1.565 64.055 63.200 -1.183 0.000 1.070 156 S HN 0.310 nan 8.310 nan 0.000 0.480 157 T N 3.014 117.384 114.554 -0.307 0.000 2.832 157 T HA 0.448 4.799 4.350 0.002 0.000 0.296 157 T C -2.673 172.015 174.700 -0.020 0.000 0.968 157 T CA -1.508 60.530 62.100 -0.103 0.000 1.107 157 T CB -0.139 68.725 68.868 -0.006 0.000 0.916 157 T HN 0.457 nan 8.240 nan 0.000 0.517 158 P HA 0.156 nan 4.420 nan 0.000 0.261 158 P C -1.063 176.306 177.300 0.115 0.000 1.183 158 P CA 0.226 63.354 63.100 0.047 0.000 0.761 158 P CB 0.364 32.094 31.700 0.050 0.000 0.785 159 S N 0.614 116.380 115.700 0.110 0.000 2.578 159 S HA 0.657 5.129 4.470 0.002 0.000 0.272 159 S C -0.598 174.011 174.600 0.015 0.000 1.145 159 S CA -0.875 57.396 58.200 0.119 0.000 0.835 159 S CB 0.983 64.329 63.200 0.243 0.000 1.104 159 S HN 0.420 nan 8.310 nan 0.000 0.458 160 T N -0.828 113.683 114.554 -0.071 0.000 2.922 160 T HA 0.888 5.239 4.350 0.002 0.000 0.281 160 T C -0.611 174.030 174.700 -0.098 0.000 1.005 160 T CA -0.672 61.304 62.100 -0.206 0.000 0.982 160 T CB 0.800 69.462 68.868 -0.344 0.000 1.158 160 T HN 1.272 nan 8.240 nan 0.000 0.566 161 N N -0.949 117.676 118.700 -0.125 0.000 2.859 161 N HA 0.625 5.366 4.740 0.002 0.000 0.250 161 N C -1.163 174.250 175.510 -0.162 0.000 1.341 161 N CA -1.055 51.922 53.050 -0.123 0.000 0.881 161 N CB 1.470 39.942 38.487 -0.025 0.000 1.516 161 N HN 1.086 nan 8.380 nan 0.000 0.503 162 M N -2.026 117.456 119.600 -0.198 0.000 2.880 162 M HA 0.524 5.005 4.480 0.002 0.000 0.269 162 M C -1.731 174.419 176.300 -0.250 0.000 1.248 162 M CA -0.867 54.315 55.300 -0.198 0.000 0.821 162 M CB 1.898 34.414 32.600 -0.140 0.000 1.650 162 M HN 0.565 nan 8.290 nan 0.000 0.479 163 H N -0.337 118.755 119.070 0.037 0.000 2.463 163 H HA 0.386 4.943 4.556 0.002 0.000 0.332 163 H C -1.746 173.625 175.328 0.071 0.000 1.127 163 H CA -0.222 55.880 56.048 0.090 0.000 1.238 163 H CB 1.323 31.135 29.762 0.083 0.000 1.478 163 H HN 0.598 nan 8.280 nan 0.000 0.499 164 Y N 3.625 123.995 120.300 0.117 0.000 2.730 164 Y HA 0.040 4.592 4.550 0.003 0.000 0.354 164 Y C -0.793 175.147 175.900 0.067 0.000 1.139 164 Y CA -0.454 57.690 58.100 0.074 0.000 1.516 164 Y CB -0.412 38.101 38.460 0.088 0.000 1.204 164 Y HN 0.401 nan 8.280 nan 0.000 0.520 165 L N 5.138 126.258 121.223 -0.173 0.000 2.453 165 L HA 0.255 4.596 4.340 0.002 0.000 0.261 165 L C 1.448 178.218 176.870 -0.166 0.000 1.179 165 L CA 0.551 55.320 54.840 -0.118 0.000 0.813 165 L CB 0.398 42.389 42.059 -0.113 0.000 1.110 165 L HN 0.780 nan 8.230 nan 0.000 0.466 166 A N 1.043 123.820 122.820 -0.072 0.000 1.855 166 A HA -0.120 4.202 4.320 0.002 0.000 0.215 166 A C 0.791 178.327 177.584 -0.079 0.000 1.191 166 A CA 0.953 52.959 52.037 -0.051 0.000 0.613 166 A CB -0.465 18.521 19.000 -0.023 0.000 0.829 166 A HN 0.760 nan 8.150 nan 0.000 0.442 167 D N -0.167 120.187 120.400 -0.077 0.000 2.346 167 D HA 0.203 4.844 4.640 0.002 0.000 0.260 167 D C -1.859 174.382 176.300 -0.099 0.000 1.252 167 D CA -1.935 52.023 54.000 -0.071 0.000 0.895 167 D CB 1.093 41.860 40.800 -0.055 0.000 1.097 167 D HN 0.044 nan 8.370 nan 0.000 0.489 168 P HA -0.028 nan 4.420 nan 0.000 0.221 168 P C 0.807 178.064 177.300 -0.072 0.000 1.150 168 P CA 0.855 63.896 63.100 -0.098 0.000 0.800 168 P CB 0.274 31.935 31.700 -0.064 0.000 0.787 169 A N -0.439 122.350 122.820 -0.053 0.000 1.854 169 A HA -0.130 4.191 4.320 0.002 0.000 0.214 169 A C 2.076 179.636 177.584 -0.040 0.000 1.192 169 A CA 1.225 53.239 52.037 -0.037 0.000 0.611 169 A CB -1.608 17.376 19.000 -0.027 0.000 0.832 169 A HN 0.104 nan 8.150 nan 0.000 0.442 170 L N -0.218 120.976 121.223 -0.049 0.000 2.083 170 L HA -0.078 4.264 4.340 0.002 0.000 0.209 170 L C 2.470 179.299 176.870 -0.068 0.000 1.083 170 L CA 2.009 56.820 54.840 -0.049 0.000 0.752 170 L CB -0.654 41.375 42.059 -0.051 0.000 0.899 170 L HN 0.467 nan 8.230 nan 0.000 0.433 171 R N -1.005 119.434 120.500 -0.101 0.000 2.091 171 R HA -0.188 4.154 4.340 0.002 0.000 0.238 171 R C 2.203 178.442 176.300 -0.102 0.000 1.136 171 R CA 1.473 57.489 56.100 -0.140 0.000 0.959 171 R CB -0.315 29.845 30.300 -0.233 0.000 0.856 171 R HN 0.453 nan 8.270 nan 0.000 0.437 172 A N 1.015 123.794 122.820 -0.067 0.000 1.858 172 A HA -0.191 4.130 4.320 0.002 0.000 0.216 172 A C 2.125 179.701 177.584 -0.013 0.000 1.190 172 A CA 1.637 53.654 52.037 -0.033 0.000 0.617 172 A CB -0.541 18.450 19.000 -0.015 0.000 0.827 172 A HN 0.362 nan 8.150 nan 0.000 0.443 173 R N -0.817 119.682 120.500 -0.002 0.000 2.103 173 R HA -0.129 4.212 4.340 0.002 0.000 0.242 173 R C 2.227 178.533 176.300 0.010 0.000 1.142 173 R CA 1.964 58.083 56.100 0.032 0.000 0.960 173 R CB -0.930 29.389 30.300 0.031 0.000 0.858 173 R HN 0.592 nan 8.270 nan 0.000 0.439 174 T N 1.444 115.978 114.554 -0.033 0.000 2.812 174 T HA -0.043 4.308 4.350 0.002 0.000 0.264 174 T C 1.964 176.617 174.700 -0.079 0.000 1.042 174 T CA 0.787 62.853 62.100 -0.057 0.000 1.140 174 T CB -0.153 68.672 68.868 -0.071 0.000 0.870 174 T HN 0.091 nan 8.240 nan 0.000 0.445 175 L N 0.876 122.040 121.223 -0.098 0.000 2.012 175 L HA -0.163 4.178 4.340 0.002 0.000 0.210 175 L C 2.998 179.859 176.870 -0.015 0.000 1.073 175 L CA 1.503 56.273 54.840 -0.116 0.000 0.748 175 L CB -0.608 41.344 42.059 -0.178 0.000 0.891 175 L HN 0.269 nan 8.230 nan 0.000 0.431 176 A N -0.469 122.343 122.820 -0.013 0.000 1.877 176 A HA -0.184 4.137 4.320 0.002 0.000 0.216 176 A C 2.500 179.937 177.584 -0.245 0.000 1.186 176 A CA 1.734 53.769 52.037 -0.004 0.000 0.620 176 A CB -0.879 18.194 19.000 0.123 0.000 0.822 176 A HN 0.423 nan 8.150 nan 0.000 0.443 177 A N -0.066 122.555 122.820 -0.331 0.000 1.883 177 A HA 0.091 4.413 4.320 0.002 0.000 0.217 177 A C 2.525 179.997 177.584 -0.186 0.000 1.186 177 A CA 2.371 54.132 52.037 -0.460 0.000 0.624 177 A CB -1.099 17.794 19.000 -0.179 0.000 0.822 177 A HN 1.116 nan 8.150 nan 0.000 0.444 178 A N -0.260 122.515 122.820 -0.076 0.000 1.902 178 A HA -0.185 4.136 4.320 0.002 0.000 0.217 178 A C 1.912 179.521 177.584 0.042 0.000 1.181 178 A CA 1.663 53.700 52.037 0.001 0.000 0.623 178 A CB -0.576 18.430 19.000 0.011 0.000 0.818 178 A HN 0.659 nan 8.150 nan 0.000 0.443 179 E N -0.137 120.083 120.200 0.034 0.000 2.058 179 E HA -0.169 4.182 4.350 0.002 0.000 0.194 179 E C 2.372 178.964 176.600 -0.014 0.000 0.997 179 E CA 0.996 57.392 56.400 -0.006 0.000 0.801 179 E CB -0.372 29.351 29.700 0.038 0.000 0.746 179 E HN 0.618 nan 8.360 nan 0.000 0.450 180 A N 1.367 124.148 122.820 -0.066 0.000 1.873 180 A HA -0.248 4.073 4.320 0.002 0.000 0.218 180 A C 2.038 179.629 177.584 0.012 0.000 1.193 180 A CA 1.593 53.600 52.037 -0.050 0.000 0.629 180 A CB -1.022 17.851 19.000 -0.211 0.000 0.826 180 A HN 0.336 nan 8.150 nan 0.000 0.447 181 F N 0.381 120.276 119.950 -0.093 0.000 2.091 181 F HA 0.040 4.568 4.527 0.002 0.000 0.299 181 F C 1.744 177.515 175.800 -0.047 0.000 1.103 181 F CA 2.178 60.145 58.000 -0.054 0.000 1.228 181 F CB -0.341 38.630 39.000 -0.047 0.000 0.984 181 F HN 0.524 nan 8.300 nan 0.000 0.477 182 G N 0.262 109.181 108.800 0.198 0.000 2.212 182 G HA2 -0.112 3.849 3.960 0.002 0.000 0.255 182 G HA3 -0.112 3.849 3.960 0.002 0.000 0.255 182 G C 0.185 175.139 174.900 0.090 0.000 1.062 182 G CA 0.022 45.160 45.100 0.064 0.000 0.815 182 G HN 0.847 nan 8.290 nan 0.000 0.497 183 A N 0.068 123.022 122.820 0.224 0.000 2.406 183 A HA 0.710 5.031 4.320 0.002 0.000 0.243 183 A C 0.060 177.644 177.584 -0.000 0.000 1.082 183 A CA -0.284 51.842 52.037 0.148 0.000 0.786 183 A CB 0.451 19.568 19.000 0.194 0.000 1.029 183 A HN 0.120 nan 8.150 nan 0.000 0.495 184 P HA -0.128 nan 4.420 nan 0.000 0.217 184 P C -0.136 176.875 177.300 -0.481 0.000 1.148 184 P CA 1.696 64.660 63.100 -0.226 0.000 0.834 184 P CB -0.052 31.565 31.700 -0.139 0.000 0.783 185 H N -3.611 115.433 119.070 -0.043 0.000 2.895 185 H HA 0.516 5.073 4.556 0.002 0.000 0.373 185 H C -0.477 174.789 175.328 -0.104 0.000 1.174 185 H CA -0.846 55.148 56.048 -0.088 0.000 1.144 185 H CB 1.138 30.846 29.762 -0.090 0.000 1.793 185 H HN -0.226 nan 8.280 nan 0.000 0.551 186 N N 1.086 119.784 118.700 -0.003 0.000 2.314 186 N HA 0.435 5.176 4.740 0.002 0.000 0.294 186 N C -1.852 173.592 175.510 -0.109 0.000 1.029 186 N CA -0.573 52.456 53.050 -0.036 0.000 0.845 186 N CB 1.532 40.054 38.487 0.058 0.000 1.321 186 N HN 0.303 nan 8.380 nan 0.000 0.481 187 V N 3.455 123.221 119.914 -0.247 0.000 2.357 187 V HA 0.385 4.506 4.120 0.002 0.000 0.284 187 V C -0.254 175.666 176.094 -0.289 0.000 1.018 187 V CA -0.855 61.187 62.300 -0.430 0.000 0.841 187 V CB 1.300 32.490 31.823 -1.055 0.000 0.991 187 V HN 0.485 nan 8.190 nan 0.000 0.437 188 V N 6.014 125.786 119.914 -0.236 0.000 2.432 188 V HA 0.479 4.601 4.120 0.002 0.000 0.275 188 V C -0.303 175.802 176.094 0.019 0.000 1.043 188 V CA -0.127 62.085 62.300 -0.147 0.000 0.925 188 V CB 1.108 32.765 31.823 -0.277 0.000 0.985 188 V HN 0.707 nan 8.190 nan 0.000 0.466 197 T N -0.593 114.065 114.554 0.173 0.000 2.899 197 T HA 0.620 4.971 4.350 0.002 0.000 0.284 197 T C 0.763 175.368 174.700 -0.159 0.000 1.004 197 T CA -0.568 61.598 62.100 0.109 0.000 1.043 197 T CB 0.633 69.536 68.868 0.059 0.000 1.013 197 T HN 0.135 nan 8.240 nan 0.000 0.518 198 F N 2.124 121.655 119.950 -0.699 0.000 2.095 198 F HA -0.106 4.422 4.527 0.002 0.000 0.298 198 F C 2.673 178.214 175.800 -0.433 0.000 1.104 198 F CA 2.378 59.719 58.000 -1.099 0.000 1.232 198 F CB -1.258 37.185 39.000 -0.930 0.000 0.987 198 F HN 0.845 nan 8.300 nan 0.000 0.475 199 T N -1.717 112.654 114.554 -0.306 0.000 2.759 199 T HA -0.243 4.108 4.350 0.002 0.000 0.269 199 T C 2.311 176.888 174.700 -0.204 0.000 1.042 199 T CA 1.730 63.675 62.100 -0.258 0.000 1.140 199 T CB -1.371 67.471 68.868 -0.045 0.000 0.864 199 T HN 0.446 nan 8.240 nan 0.000 0.455 200 S N 0.827 116.442 115.700 -0.142 0.000 2.400 200 S HA -0.157 4.314 4.470 0.002 0.000 0.232 200 S C 2.272 176.783 174.600 -0.148 0.000 1.025 200 S CA 1.074 59.201 58.200 -0.122 0.000 0.993 200 S CB -1.451 61.711 63.200 -0.065 0.000 0.808 200 S HN 0.713 nan 8.310 nan 0.000 0.478 201 C N 1.118 120.288 119.300 -0.217 0.000 2.453 201 C HA 0.056 4.518 4.460 0.002 0.000 0.277 201 C C 2.804 177.636 174.990 -0.263 0.000 1.262 201 C CA 0.566 59.461 59.018 -0.204 0.000 1.718 201 C CB -1.443 26.174 27.740 -0.205 0.000 2.031 201 C HN 0.543 nan 8.230 nan 0.000 0.480 202 V N 1.184 120.841 119.914 -0.428 0.000 2.255 202 V HA -0.268 3.853 4.120 0.002 0.000 0.247 202 V C 2.360 178.333 176.094 -0.201 0.000 1.051 202 V CA 2.224 64.305 62.300 -0.363 0.000 1.018 202 V CB -0.864 30.695 31.823 -0.441 0.000 0.641 202 V HN 0.605 nan 8.190 nan 0.000 0.445 203 E N 0.096 120.197 120.200 -0.165 0.000 2.110 203 E HA -0.228 4.124 4.350 0.002 0.000 0.193 203 E C 2.554 179.100 176.600 -0.089 0.000 0.988 203 E CA 1.574 57.914 56.400 -0.101 0.000 0.804 203 E CB -0.311 29.345 29.700 -0.074 0.000 0.745 203 E HN 0.652 nan 8.360 nan 0.000 0.458 204 R N 1.464 121.907 120.500 -0.095 0.000 2.148 204 R HA -0.019 4.323 4.340 0.002 0.000 0.227 204 R C 1.920 178.183 176.300 -0.061 0.000 1.103 204 R CA 1.430 57.489 56.100 -0.068 0.000 0.983 204 R CB -0.915 29.352 30.300 -0.054 0.000 0.874 204 R HN 0.088 nan 8.270 nan 0.000 0.451 205 R N -1.062 119.391 120.500 -0.079 0.000 2.317 205 R HA 0.173 4.514 4.340 0.002 0.000 0.208 205 R C 0.961 177.223 176.300 -0.062 0.000 0.914 205 R CA 0.483 56.542 56.100 -0.068 0.000 1.060 205 R CB 0.447 30.698 30.300 -0.081 0.000 1.015 205 R HN 0.595 nan 8.270 nan 0.000 0.498 206 G N 1.670 110.431 108.800 -0.064 0.000 2.160 206 G HA2 -0.276 3.686 3.960 0.002 0.000 0.251 206 G HA3 -0.276 3.686 3.960 0.002 0.000 0.251 206 G C 0.126 174.993 174.900 -0.055 0.000 1.008 206 G CA -0.025 45.043 45.100 -0.054 0.000 0.724 206 G HN 0.244 nan 8.290 nan 0.000 0.514 207 I N 0.440 120.967 120.570 -0.071 0.000 2.440 207 I HA 0.321 4.492 4.170 0.002 0.000 0.294 207 I C 1.220 177.298 176.117 -0.065 0.000 0.995 207 I CA -1.132 60.127 61.300 -0.068 0.000 1.306 207 I CB 1.529 39.474 38.000 -0.091 0.000 1.407 207 I HN -0.118 nan 8.210 nan 0.000 0.501 208 V N 4.609 124.498 119.914 -0.042 0.000 2.673 208 V HA 0.012 4.133 4.120 0.002 0.000 0.303 208 V C 0.481 176.545 176.094 -0.050 0.000 1.046 208 V CA 0.354 62.633 62.300 -0.035 0.000 1.126 208 V CB 1.093 32.911 31.823 -0.008 0.000 0.934 208 V HN 0.802 nan 8.190 nan 0.000 0.487 209 S N 5.979 121.646 115.700 -0.055 0.000 2.707 209 S HA 0.688 5.159 4.470 0.002 0.000 0.303 209 S C -1.053 173.510 174.600 -0.061 0.000 1.132 209 S CA -0.690 57.469 58.200 -0.068 0.000 1.046 209 S CB 0.439 63.590 63.200 -0.081 0.000 1.004 209 S HN 0.554 nan 8.310 nan 0.000 0.483 210 L N 4.075 125.262 121.223 -0.060 0.000 2.346 210 L HA 0.797 5.139 4.340 0.002 0.000 0.274 210 L C 0.808 177.635 176.870 -0.072 0.000 1.007 210 L CA -0.852 53.932 54.840 -0.094 0.000 0.818 210 L CB 2.062 44.044 42.059 -0.128 0.000 1.284 210 L HN 0.758 nan 8.230 nan 0.000 0.424 211 G N 0.239 108.986 108.800 -0.088 0.000 2.735 211 G HA2 0.759 4.720 3.960 0.002 0.000 0.301 211 G HA3 0.759 4.720 3.960 0.002 0.000 0.301 211 G C -0.863 173.975 174.900 -0.105 0.000 1.279 211 G CA -0.324 44.762 45.100 -0.024 0.000 1.019 211 G HN 0.550 nan 8.290 nan 0.000 0.497 212 T N -2.150 112.393 114.554 -0.017 0.000 2.896 212 T HA 0.685 5.037 4.350 0.002 0.000 0.297 212 T C -1.484 173.252 174.700 0.061 0.000 1.108 212 T CA -0.825 61.236 62.100 -0.065 0.000 1.004 212 T CB 2.683 71.490 68.868 -0.101 0.000 1.159 212 T HN 0.301 nan 8.240 nan 0.000 0.499 213 E N 2.044 122.275 120.200 0.052 0.000 2.235 213 E HA 0.386 4.737 4.350 0.002 0.000 0.252 213 E C -0.575 175.992 176.600 -0.055 0.000 0.886 213 E CA -0.412 55.984 56.400 -0.007 0.000 0.767 213 E CB 1.717 31.346 29.700 -0.118 0.000 1.205 213 E HN 0.663 nan 8.360 nan 0.000 0.421 214 L N 1.510 122.707 121.223 -0.043 0.000 3.288 214 L HA 0.456 4.798 4.340 0.002 0.000 0.293 214 L C 0.704 177.541 176.870 -0.055 0.000 1.294 214 L CA -0.284 54.544 54.840 -0.020 0.000 1.006 214 L CB 0.601 42.689 42.059 0.049 0.000 1.407 214 L HN 0.696 nan 8.230 nan 0.000 0.592 215 G N -0.932 107.786 108.800 -0.135 0.000 2.288 215 G HA2 0.385 4.346 3.960 0.002 0.000 0.227 215 G HA3 0.385 4.346 3.960 0.002 0.000 0.227 215 G C -0.310 174.487 174.900 -0.173 0.000 1.339 215 G CA 0.101 45.109 45.100 -0.153 0.000 1.057 215 G HN 0.490 nan 8.290 nan 0.000 0.470 216 G N -3.685 105.052 108.800 -0.106 0.000 2.240 216 G HA2 0.410 4.371 3.960 0.002 0.000 0.199 216 G HA3 0.410 4.371 3.960 0.002 0.000 0.199 216 G C 0.111 175.048 174.900 0.062 0.000 1.342 216 G CA 0.685 45.740 45.100 -0.073 0.000 1.145 216 G HN 2.191 nan 8.290 nan 0.000 0.477 217 W N 0.362 121.614 121.300 -0.079 0.000 4.650 217 W HA -0.128 4.534 4.660 0.002 0.000 0.335 217 W C 1.955 178.398 176.519 -0.126 0.000 1.222 217 W CA 2.873 60.175 57.345 -0.071 0.000 0.807 217 W CB -1.743 27.690 29.460 -0.045 0.000 2.290 217 W HN 2.693 nan 8.180 nan 0.000 1.514 218 G N -0.290 108.456 108.800 -0.090 0.000 2.168 218 G HA2 -0.307 3.655 3.960 0.002 0.000 0.263 218 G HA3 -0.307 3.655 3.960 0.002 0.000 0.263 218 G C 0.418 175.365 174.900 0.078 0.000 0.977 218 G CA 1.192 46.075 45.100 -0.361 0.000 0.659 218 G HN 0.701 nan 8.290 nan 0.000 0.533 219 R N -1.257 119.352 120.500 0.182 0.000 2.923 219 R HA 0.815 5.156 4.340 0.002 0.000 0.252 219 R C -0.445 175.999 176.300 0.241 0.000 1.130 219 R CA -1.047 55.165 56.100 0.186 0.000 1.043 219 R CB 0.796 31.181 30.300 0.142 0.000 1.205 219 R HN 0.322 nan 8.270 nan 0.000 0.495 220 V N 2.009 121.993 119.914 0.116 0.000 2.383 220 V HA 0.272 4.393 4.120 0.002 0.000 0.275 220 V C -0.222 175.918 176.094 0.078 0.000 1.036 220 V CA -0.812 61.554 62.300 0.111 0.000 0.889 220 V CB 0.986 32.817 31.823 0.013 0.000 0.985 220 V HN 0.714 nan 8.190 nan 0.000 0.459 221 N N 4.498 123.242 118.700 0.073 0.000 2.401 221 N HA 0.263 5.004 4.740 0.002 0.000 0.255 221 N C 0.970 176.497 175.510 0.028 0.000 1.110 221 N CA -0.022 53.048 53.050 0.032 0.000 0.949 221 N CB 1.179 39.664 38.487 -0.003 0.000 1.110 221 N HN 0.622 nan 8.380 nan 0.000 0.490 222 I N 2.383 122.966 120.570 0.021 0.000 2.142 222 I HA -0.256 3.915 4.170 0.002 0.000 0.240 222 I C 2.061 178.186 176.117 0.014 0.000 1.078 222 I CA 1.072 62.383 61.300 0.017 0.000 1.343 222 I CB -0.012 37.996 38.000 0.014 0.000 1.046 222 I HN 0.544 nan 8.210 nan 0.000 0.405 223 E N 1.273 121.478 120.200 0.009 0.000 2.110 223 E HA -0.155 4.197 4.350 0.002 0.000 0.193 223 E C 2.133 178.743 176.600 0.015 0.000 0.988 223 E CA 1.516 57.921 56.400 0.008 0.000 0.804 223 E CB -0.463 29.238 29.700 0.002 0.000 0.745 223 E HN 0.420 nan 8.360 nan 0.000 0.458 224 G N -0.031 108.778 108.800 0.015 0.000 2.440 224 G HA2 -0.246 3.715 3.960 0.002 0.000 0.218 224 G HA3 -0.246 3.715 3.960 0.002 0.000 0.218 224 G C 1.691 176.621 174.900 0.049 0.000 1.154 224 G CA 1.161 46.279 45.100 0.031 0.000 0.767 224 G HN 0.257 nan 8.290 nan 0.000 0.552 225 V N 0.568 120.507 119.914 0.041 0.000 2.261 225 V HA -0.162 3.959 4.120 0.002 0.000 0.246 225 V C 2.742 178.851 176.094 0.024 0.000 1.047 225 V CA 2.126 64.451 62.300 0.041 0.000 1.015 225 V CB -0.593 31.250 31.823 0.034 0.000 0.642 225 V HN 0.367 nan 8.190 nan 0.000 0.446 226 R N -0.184 120.324 120.500 0.013 0.000 2.112 226 R HA -0.202 4.140 4.340 0.002 0.000 0.242 226 R C 2.293 178.585 176.300 -0.013 0.000 1.137 226 R CA 2.134 58.232 56.100 -0.003 0.000 0.944 226 R CB -0.304 29.995 30.300 -0.003 0.000 0.857 226 R HN 0.352 nan 8.270 nan 0.000 0.435 227 I N -0.066 120.509 120.570 0.009 0.000 2.286 227 I HA -0.153 4.018 4.170 0.002 0.000 0.248 227 I C 2.368 178.486 176.117 0.002 0.000 1.115 227 I CA 1.686 62.996 61.300 0.016 0.000 1.392 227 I CB -1.435 36.607 38.000 0.071 0.000 1.065 227 I HN 0.431 nan 8.210 nan 0.000 0.418 228 G N 0.538 109.375 108.800 0.061 0.000 2.396 228 G HA2 -0.173 3.788 3.960 0.002 0.000 0.214 228 G HA3 -0.173 3.788 3.960 0.002 0.000 0.214 228 G C 1.805 176.685 174.900 -0.034 0.000 1.166 228 G CA 0.117 45.281 45.100 0.106 0.000 0.793 228 G HN 0.302 nan 8.290 nan 0.000 0.533 229 K N 0.011 120.391 120.400 -0.034 0.000 2.032 229 K HA -0.085 4.236 4.320 0.002 0.000 0.209 229 K C 2.550 179.074 176.600 -0.126 0.000 1.048 229 K CA 1.186 57.440 56.287 -0.055 0.000 0.927 229 K CB -0.161 32.322 32.500 -0.029 0.000 0.712 229 K HN 0.180 nan 8.250 nan 0.000 0.441 230 R N 0.650 121.056 120.500 -0.157 0.000 2.081 230 R HA -0.121 4.221 4.340 0.002 0.000 0.235 230 R C 2.349 178.431 176.300 -0.363 0.000 1.131 230 R CA 1.649 57.632 56.100 -0.196 0.000 0.960 230 R CB -0.540 29.667 30.300 -0.155 0.000 0.856 230 R HN 0.293 nan 8.270 nan 0.000 0.436 231 G N 2.152 110.550 108.800 -0.670 0.000 2.491 231 G HA2 -0.309 3.652 3.960 0.002 0.000 0.218 231 G HA3 -0.309 3.652 3.960 0.002 0.000 0.218 231 G C 1.502 175.795 174.900 -1.011 0.000 1.180 231 G CA 1.398 45.531 45.100 -1.611 0.000 0.774 231 G HN 0.544 nan 8.290 nan 0.000 0.562 232 I N -1.448 118.835 120.570 -0.479 0.000 2.315 232 I HA 0.003 4.175 4.170 0.002 0.000 0.248 232 I C 2.592 178.657 176.117 -0.086 0.000 1.117 232 I CA 0.843 62.076 61.300 -0.112 0.000 1.404 232 I CB -0.427 37.586 38.000 0.022 0.000 1.071 232 I HN 0.094 nan 8.210 nan 0.000 0.419 233 L N 1.309 122.463 121.223 -0.115 0.000 2.012 233 L HA -0.190 4.151 4.340 0.002 0.000 0.210 233 L C 2.463 179.292 176.870 -0.067 0.000 1.073 233 L CA 1.542 56.339 54.840 -0.071 0.000 0.748 233 L CB -1.015 41.001 42.059 -0.072 0.000 0.891 233 L HN 0.337 nan 8.230 nan 0.000 0.431 234 N N -0.322 118.301 118.700 -0.128 0.000 2.205 234 N HA -0.143 4.598 4.740 0.002 0.000 0.186 234 N C 1.792 177.302 175.510 0.001 0.000 1.015 234 N CA 1.024 54.024 53.050 -0.084 0.000 0.862 234 N CB -0.339 38.055 38.487 -0.155 0.000 0.986 234 N HN 0.112 nan 8.380 nan 0.000 0.429 235 V N 0.944 120.860 119.914 0.004 0.000 2.379 235 V HA -0.074 4.047 4.120 0.002 0.000 0.245 235 V C 2.256 178.420 176.094 0.117 0.000 1.044 235 V CA 0.873 63.234 62.300 0.102 0.000 1.036 235 V CB -0.337 31.575 31.823 0.148 0.000 0.664 235 V HN 0.221 nan 8.190 nan 0.000 0.453 236 L N -0.495 120.766 121.223 0.063 0.000 2.131 236 L HA -0.201 4.141 4.340 0.002 0.000 0.210 236 L C 2.523 179.422 176.870 0.047 0.000 1.092 236 L CA 1.664 56.535 54.840 0.052 0.000 0.759 236 L CB -0.489 41.587 42.059 0.029 0.000 0.903 236 L HN 0.292 nan 8.230 nan 0.000 0.435 237 K N -1.129 119.299 120.400 0.047 0.000 2.031 237 K HA -0.196 4.125 4.320 0.002 0.000 0.205 237 K C 2.116 178.749 176.600 0.054 0.000 1.049 237 K CA 1.262 57.571 56.287 0.036 0.000 0.939 237 K CB -0.266 32.248 32.500 0.025 0.000 0.717 237 K HN 0.231 nan 8.250 nan 0.000 0.438 238 H N 0.474 119.547 119.070 0.005 0.000 2.353 238 H HA -0.080 4.478 4.556 0.002 0.000 0.298 238 H C 1.569 176.905 175.328 0.014 0.000 1.103 238 H CA 1.774 57.830 56.048 0.013 0.000 1.293 238 H CB 0.179 29.957 29.762 0.026 0.000 1.372 238 H HN 0.015 nan 8.280 nan 0.000 0.501 239 M N -0.284 119.334 119.600 0.029 0.000 2.561 239 M HA 0.183 4.664 4.480 0.002 0.000 0.238 239 M C 1.404 177.678 176.300 -0.044 0.000 1.131 239 M CA 0.951 56.238 55.300 -0.021 0.000 1.046 239 M CB -0.481 32.159 32.600 0.066 0.000 1.532 239 M HN 0.627 nan 8.290 nan 0.000 0.497 240 G N 0.373 109.149 108.800 -0.039 0.000 2.176 240 G HA2 -0.206 3.755 3.960 0.002 0.000 0.252 240 G HA3 -0.206 3.755 3.960 0.002 0.000 0.252 240 G C 0.789 175.683 174.900 -0.010 0.000 1.024 240 G CA 0.361 45.442 45.100 -0.031 0.000 0.755 240 G HN 0.355 nan 8.290 nan 0.000 0.507 241 V N 0.018 119.935 119.914 0.004 0.000 2.725 241 V HA 0.273 4.394 4.120 0.002 0.000 0.247 241 V C 1.503 177.602 176.094 0.008 0.000 1.058 241 V CA 1.894 64.200 62.300 0.010 0.000 1.080 241 V CB -0.256 31.580 31.823 0.022 0.000 0.713 241 V HN 0.800 nan 8.190 nan 0.000 0.465 242 I N -2.964 117.610 120.570 0.008 0.000 2.892 242 I HA 0.591 4.763 4.170 0.002 0.000 0.306 242 I C -0.297 175.820 176.117 0.000 0.000 1.078 242 I CA -0.928 60.375 61.300 0.004 0.000 1.032 242 I CB 1.966 39.968 38.000 0.004 0.000 1.229 242 I HN -0.102 nan 8.210 nan 0.000 0.435 243 E N 2.295 122.493 120.200 -0.002 0.000 2.415 243 E HA 0.489 4.840 4.350 0.002 0.000 0.262 243 E C 0.260 176.857 176.600 -0.004 0.000 1.038 243 E CA 0.933 57.330 56.400 -0.004 0.000 0.921 243 E CB 0.706 30.404 29.700 -0.005 0.000 0.950 243 E HN 1.053 nan 8.360 nan 0.000 0.438 244 G N 0.936 109.733 108.800 -0.005 0.000 2.384 244 G HA2 -0.026 3.936 3.960 0.002 0.000 0.668 244 G HA3 -0.026 3.936 3.960 0.002 0.000 0.668 244 G C -0.630 174.269 174.900 -0.001 0.000 1.280 244 G CA -0.492 44.606 45.100 -0.004 0.000 0.992 244 G HN 0.701 nan 8.290 nan 0.000 0.512 245 T N -1.312 113.242 114.554 0.001 0.000 2.906 245 T HA 0.784 5.135 4.350 0.002 0.000 0.295 245 T C -3.053 171.651 174.700 0.007 0.000 1.061 245 T CA -1.362 60.743 62.100 0.009 0.000 1.000 245 T CB 2.283 71.157 68.868 0.009 0.000 1.103 245 T HN 0.532 nan 8.240 nan 0.000 0.486 246 P HA 0.198 nan 4.420 nan 0.000 0.265 246 P C -0.435 176.855 177.300 -0.016 0.000 1.193 246 P CA -0.156 62.943 63.100 -0.002 0.000 0.765 246 P CB 0.373 32.083 31.700 0.017 0.000 0.823 247 E N 2.141 122.320 120.200 -0.035 0.000 2.089 247 E HA 0.121 4.473 4.350 0.002 0.000 0.284 247 E C 0.116 176.688 176.600 -0.046 0.000 1.023 247 E CA 0.099 56.477 56.400 -0.036 0.000 0.819 247 E CB 0.439 30.115 29.700 -0.039 0.000 1.076 247 E HN 0.454 nan 8.360 nan 0.000 0.396 248 T N 0.590 115.122 114.554 -0.036 0.000 3.200 248 T HA 0.430 4.782 4.350 0.002 0.000 0.284 248 T C 0.469 175.144 174.700 -0.042 0.000 1.009 248 T CA -0.240 61.836 62.100 -0.040 0.000 0.907 248 T CB 0.402 69.250 68.868 -0.034 0.000 1.120 248 T HN 0.301 nan 8.240 nan 0.000 0.534 249 A N 1.920 124.718 122.820 -0.037 0.000 2.425 249 A HA 0.615 4.936 4.320 0.002 0.000 0.249 249 A C 0.102 177.664 177.584 -0.038 0.000 1.084 249 A CA -0.423 51.593 52.037 -0.035 0.000 0.781 249 A CB 0.357 19.340 19.000 -0.027 0.000 1.019 249 A HN 0.440 nan 8.150 nan 0.000 0.490 250 Q N 1.039 120.814 119.800 -0.042 0.000 2.274 250 Q HA 0.336 4.677 4.340 0.002 0.000 0.260 250 Q C 0.703 176.684 176.000 -0.031 0.000 0.974 250 Q CA -0.666 55.110 55.803 -0.045 0.000 0.876 250 Q CB 1.508 30.204 28.738 -0.070 0.000 1.297 250 Q HN 0.820 nan 8.270 nan 0.000 0.446 251 R N 0.794 121.281 120.500 -0.023 0.000 2.200 251 R HA -0.088 4.254 4.340 0.002 0.000 0.234 251 R C 1.259 177.554 176.300 -0.008 0.000 1.127 251 R CA 1.379 57.472 56.100 -0.011 0.000 0.989 251 R CB -0.026 30.272 30.300 -0.004 0.000 0.869 251 R HN 0.708 nan 8.270 nan 0.000 0.459 252 G N -1.344 107.449 108.800 -0.012 0.000 3.371 252 G HA2 0.273 4.235 3.960 0.002 0.000 0.248 252 G HA3 0.273 4.235 3.960 0.002 0.000 0.248 252 G C 0.763 175.656 174.900 -0.011 0.000 1.161 252 G CA 0.374 45.471 45.100 -0.006 0.000 0.796 252 G HN 0.416 nan 8.290 nan 0.000 0.539 253 G N -0.774 108.016 108.800 -0.016 0.000 2.254 253 G HA2 0.077 4.038 3.960 0.002 0.000 0.225 253 G HA3 0.077 4.038 3.960 0.002 0.000 0.225 253 G C 0.800 175.685 174.900 -0.025 0.000 1.003 253 G CA 0.145 45.234 45.100 -0.017 0.000 0.622 253 G HN 1.392 nan 8.290 nan 0.000 0.507 254 A N 0.562 123.360 122.820 -0.037 0.000 2.520 254 A HA 0.694 5.015 4.320 0.002 0.000 0.235 254 A C 1.641 179.196 177.584 -0.047 0.000 1.065 254 A CA 1.207 53.215 52.037 -0.049 0.000 0.764 254 A CB 0.549 19.504 19.000 -0.076 0.000 1.002 254 A HN 1.846 nan 8.150 nan 0.000 0.502 255 A N 1.563 124.357 122.820 -0.044 0.000 2.178 255 A HA 0.518 4.839 4.320 0.002 0.000 0.211 255 A C 1.102 178.658 177.584 -0.047 0.000 1.157 255 A CA 1.299 53.313 52.037 -0.038 0.000 0.780 255 A CB -0.383 18.601 19.000 -0.026 0.000 0.828 255 A HN 2.023 nan 8.150 nan 0.000 0.476 256 G N -2.191 106.568 108.800 -0.068 0.000 2.554 256 G HA2 0.422 4.384 3.960 0.002 0.000 0.306 256 G HA3 0.422 4.384 3.960 0.002 0.000 0.306 256 G C -0.914 173.903 174.900 -0.137 0.000 1.320 256 G CA -0.110 44.938 45.100 -0.086 0.000 0.800 256 G HN -0.038 nan 8.290 nan 0.000 0.481 257 T N 0.959 115.413 114.554 -0.167 0.000 2.867 257 T HA 0.247 4.599 4.350 0.002 0.000 0.297 257 T C 0.637 175.133 174.700 -0.339 0.000 0.989 257 T CA 0.390 62.337 62.100 -0.254 0.000 1.159 257 T CB 0.360 69.061 68.868 -0.279 0.000 0.928 257 T HN 0.525 nan 8.240 nan 0.000 0.538 258 R N 3.234 123.549 120.500 -0.309 0.000 2.202 258 R HA 0.114 4.456 4.340 0.002 0.000 0.334 258 R C -0.206 176.019 176.300 -0.126 0.000 1.036 258 R CA -0.665 55.314 56.100 -0.203 0.000 0.878 258 R CB 0.249 30.468 30.300 -0.135 0.000 1.067 258 R HN 0.652 nan 8.270 nan 0.000 0.457 259 H N 5.098 124.178 119.070 0.017 0.000 2.764 259 H HA 0.145 4.702 4.556 0.002 0.000 0.341 259 H C 0.352 175.703 175.328 0.038 0.000 1.072 259 H CA 0.478 56.521 56.048 -0.007 0.000 1.444 259 H CB 0.828 30.593 29.762 0.005 0.000 1.458 259 H HN 0.432 nan 8.280 nan 0.000 0.572 260 M N 2.818 122.467 119.600 0.083 0.000 2.745 260 M HA 0.492 4.974 4.480 0.002 0.000 0.290 260 M C 0.062 176.336 176.300 -0.042 0.000 1.262 260 M CA -0.791 54.517 55.300 0.012 0.000 0.795 260 M CB 2.067 34.598 32.600 -0.115 0.000 1.758 260 M HN 0.619 nan 8.290 nan 0.000 0.461 261 M N -0.071 119.498 119.600 -0.052 0.000 2.520 261 M HA 0.815 5.296 4.480 0.002 0.000 0.283 261 M C -1.799 174.449 176.300 -0.087 0.000 1.237 261 M CA -0.928 54.346 55.300 -0.043 0.000 0.885 261 M CB 2.489 35.148 32.600 0.099 0.000 1.727 261 M HN 0.226 nan 8.290 nan 0.000 0.468 262 V N 1.575 121.457 119.914 -0.053 0.000 2.445 262 V HA 0.688 4.809 4.120 0.002 0.000 0.283 262 V C 0.366 176.403 176.094 -0.095 0.000 1.014 262 V CA 0.089 62.383 62.300 -0.010 0.000 0.852 262 V CB 0.863 32.799 31.823 0.188 0.000 1.021 262 V HN 1.094 nan 8.190 nan 0.000 0.435 263 R N 2.610 123.066 120.500 -0.072 0.000 2.521 263 R HA 0.412 4.753 4.340 0.002 0.000 0.289 263 R C 0.350 176.623 176.300 -0.045 0.000 0.936 263 R CA 0.204 56.238 56.100 -0.111 0.000 1.089 263 R CB 0.329 30.561 30.300 -0.114 0.000 1.348 263 R HN 0.590 nan 8.270 nan 0.000 0.536 264 E N -0.140 120.079 120.200 0.031 0.000 2.210 264 E HA 0.526 4.877 4.350 0.002 0.000 0.266 264 E C 0.506 177.202 176.600 0.161 0.000 0.883 264 E CA 0.000 56.433 56.400 0.054 0.000 0.761 264 E CB 1.935 31.651 29.700 0.027 0.000 1.156 264 E HN 0.176 nan 8.360 nan 0.000 0.412 265 A N 3.172 126.047 122.820 0.093 0.000 1.971 265 A HA -0.273 4.048 4.320 0.002 0.000 0.222 265 A C 1.494 179.192 177.584 0.190 0.000 1.182 265 A CA 2.103 54.196 52.037 0.093 0.000 0.649 265 A CB -0.323 18.676 19.000 -0.000 0.000 0.818 265 A HN 0.522 nan 8.150 nan 0.000 0.458 266 D N -0.477 119.997 120.400 0.123 0.000 2.221 266 D HA -0.015 4.626 4.640 0.002 0.000 0.204 266 D C 1.986 178.360 176.300 0.123 0.000 0.982 266 D CA 1.223 55.284 54.000 0.101 0.000 0.857 266 D CB -0.229 40.604 40.800 0.055 0.000 0.934 266 D HN 0.479 nan 8.370 nan 0.000 0.475 267 A N -0.750 122.157 122.820 0.144 0.000 2.168 267 A HA -0.069 4.253 4.320 0.002 0.000 0.215 267 A C 0.153 177.684 177.584 -0.089 0.000 1.152 267 A CA 0.427 52.471 52.037 0.011 0.000 0.716 267 A CB -0.387 18.568 19.000 -0.075 0.000 0.794 267 A HN 0.217 nan 8.150 nan 0.000 0.465 268 Y N -0.843 119.481 120.300 0.039 0.000 2.330 268 Y HA 0.462 5.013 4.550 0.002 0.000 0.336 268 Y C -0.097 175.803 175.900 0.000 0.000 1.036 268 Y CA -0.900 57.208 58.100 0.014 0.000 1.125 268 Y CB 1.585 40.039 38.460 -0.009 0.000 1.194 268 Y HN -0.136 nan 8.280 nan 0.000 0.469 269 V N 5.571 125.541 119.914 0.093 0.000 2.348 269 V HA 0.281 4.402 4.120 0.002 0.000 0.270 269 V C -0.034 176.043 176.094 -0.029 0.000 1.037 269 V CA -0.669 61.633 62.300 0.003 0.000 0.872 269 V CB 0.433 32.204 31.823 -0.086 0.000 1.002 269 V HN 0.692 nan 8.190 nan 0.000 0.464 270 M N 3.708 123.295 119.600 -0.022 0.000 2.363 270 M HA 0.605 5.086 4.480 0.002 0.000 0.343 270 M C 0.175 176.430 176.300 -0.074 0.000 1.165 270 M CA -0.548 54.731 55.300 -0.035 0.000 1.046 270 M CB 1.634 34.230 32.600 -0.007 0.000 1.648 270 M HN 0.607 nan 8.290 nan 0.000 0.452 271 A N 4.002 126.771 122.820 -0.085 0.000 2.354 271 A HA 0.532 4.853 4.320 0.002 0.000 0.281 271 A C -1.728 175.854 177.584 -0.004 0.000 1.174 271 A CA -1.100 50.895 52.037 -0.070 0.000 0.828 271 A CB -0.285 18.664 19.000 -0.085 0.000 1.099 271 A HN 0.595 nan 8.150 nan 0.000 0.516 272 P HA 0.012 nan 4.420 nan 0.000 0.222 272 P C 0.177 177.525 177.300 0.081 0.000 1.153 272 P CA 1.007 64.136 63.100 0.048 0.000 0.798 272 P CB 0.312 32.048 31.700 0.060 0.000 0.796 273 R N -1.867 118.703 120.500 0.117 0.000 2.808 273 R HA 0.431 4.773 4.340 0.002 0.000 0.272 273 R C -0.477 175.914 176.300 0.152 0.000 0.995 273 R CA -0.497 55.708 56.100 0.175 0.000 0.917 273 R CB 0.352 30.855 30.300 0.340 0.000 1.217 273 R HN -0.209 nan 8.270 nan 0.000 0.471 274 T N 0.873 115.525 114.554 0.164 0.000 2.851 274 T HA 0.566 4.918 4.350 0.002 0.000 0.298 274 T C 0.358 175.150 174.700 0.153 0.000 0.977 274 T CA 0.325 62.504 62.100 0.132 0.000 1.126 274 T CB 1.084 70.019 68.868 0.111 0.000 0.916 274 T HN 0.743 nan 8.240 nan 0.000 0.529 275 G N 1.717 110.565 108.800 0.080 0.000 2.335 275 G HA2 0.389 4.351 3.960 0.002 0.000 0.291 275 G HA3 0.389 4.351 3.960 0.002 0.000 0.291 275 G C -2.039 172.890 174.900 0.048 0.000 1.261 275 G CA -0.917 44.199 45.100 0.026 0.000 0.871 275 G HN 0.642 nan 8.290 nan 0.000 0.491 276 L N 1.310 122.552 121.223 0.031 0.000 2.268 276 L HA 0.736 5.078 4.340 0.002 0.000 0.289 276 L C -0.800 176.186 176.870 0.193 0.000 1.064 276 L CA -1.234 53.662 54.840 0.094 0.000 0.824 276 L CB 0.070 42.153 42.059 0.038 0.000 1.202 276 L HN 0.423 nan 8.230 nan 0.000 0.433 277 F N 4.897 124.894 119.950 0.079 0.000 2.411 277 F HA 0.356 4.884 4.527 0.002 0.000 0.355 277 F C 0.296 176.202 175.800 0.178 0.000 1.117 277 F CA -0.323 57.749 58.000 0.119 0.000 1.139 277 F CB 0.694 39.742 39.000 0.081 0.000 1.120 277 F HN 0.639 nan 8.300 nan 0.000 0.493 278 E N 9.112 129.039 120.200 -0.455 0.000 2.109 278 E HA 0.362 4.713 4.350 0.002 0.000 0.278 278 E C -2.690 173.436 176.600 -0.790 0.000 0.954 278 E CA -2.497 53.698 56.400 -0.342 0.000 0.779 278 E CB 1.149 30.926 29.700 0.128 0.000 1.093 278 E HN 0.302 nan 8.360 nan 0.000 0.401 279 P HA 0.119 nan 4.420 nan 0.000 0.280 279 P C 0.264 177.507 177.300 -0.096 0.000 1.272 279 P CA -0.276 62.675 63.100 -0.248 0.000 0.819 279 P CB 1.459 33.280 31.700 0.202 0.000 1.122 280 T N -3.659 110.861 114.554 -0.057 0.000 3.015 280 T HA 0.169 4.520 4.350 0.002 0.000 0.250 280 T C 0.280 174.717 174.700 -0.438 0.000 1.057 280 T CA 0.592 62.589 62.100 -0.172 0.000 1.066 280 T CB -0.564 68.211 68.868 -0.156 0.000 0.959 280 T HN 0.451 nan 8.240 nan 0.000 0.488 281 H N -0.660 118.422 119.070 0.019 0.000 2.865 281 H HA 0.641 5.198 4.556 0.002 0.000 0.372 281 H C -1.360 173.974 175.328 0.009 0.000 1.173 281 H CA -0.936 55.103 56.048 -0.016 0.000 1.147 281 H CB 1.007 30.828 29.762 0.098 0.000 1.805 281 H HN 0.025 nan 8.280 nan 0.000 0.553 282 Y N -0.215 120.246 120.300 0.267 0.000 2.545 282 Y HA 0.304 4.856 4.550 0.002 0.000 0.324 282 Y C 0.389 176.355 175.900 0.110 0.000 1.220 282 Y CA -1.452 56.761 58.100 0.188 0.000 1.290 282 Y CB 0.620 39.166 38.460 0.143 0.000 1.355 282 Y HN 0.445 nan 8.280 nan 0.000 0.516 283 V N -0.339 119.693 119.914 0.197 0.000 2.901 283 V HA 0.382 4.503 4.120 0.002 0.000 0.307 283 V C 1.024 177.147 176.094 0.048 0.000 1.084 283 V CA 0.278 62.604 62.300 0.043 0.000 1.184 283 V CB 0.009 31.757 31.823 -0.126 0.000 0.941 283 V HN 1.252 nan 8.190 nan 0.000 0.493 284 G N 2.180 110.990 108.800 0.017 0.000 2.225 284 G HA2 -0.232 3.729 3.960 0.002 0.000 0.254 284 G HA3 -0.232 3.729 3.960 0.002 0.000 0.254 284 G C 0.067 174.990 174.900 0.039 0.000 0.988 284 G CA 0.438 45.552 45.100 0.024 0.000 0.625 284 G HN 0.985 nan 8.290 nan 0.000 0.527 285 E N 0.856 121.091 120.200 0.058 0.000 2.343 285 E HA 0.415 4.766 4.350 0.002 0.000 0.269 285 E C -0.023 176.537 176.600 -0.067 0.000 1.047 285 E CA -0.508 55.923 56.400 0.052 0.000 0.874 285 E CB 0.948 30.746 29.700 0.164 0.000 1.033 285 E HN 0.256 nan 8.360 nan 0.000 0.409 286 E N 1.932 122.083 120.200 -0.082 0.000 2.289 286 E HA 0.217 4.569 4.350 0.002 0.000 0.278 286 E C -0.935 175.467 176.600 -0.330 0.000 1.032 286 E CA -0.293 56.013 56.400 -0.157 0.000 0.854 286 E CB 1.393 31.044 29.700 -0.081 0.000 1.046 286 E HN 0.331 nan 8.360 nan 0.000 0.409 287 V N -0.395 119.260 119.914 -0.430 0.000 3.007 287 V HA 0.950 5.072 4.120 0.002 0.000 0.311 287 V C -0.462 175.376 176.094 -0.428 0.000 1.120 287 V CA -0.876 61.035 62.300 -0.648 0.000 0.980 287 V CB 1.499 32.536 31.823 -1.310 0.000 1.033 287 V HN 0.709 nan 8.190 nan 0.000 0.429 288 R N 0.746 121.053 120.500 -0.321 0.000 2.803 288 R HA 0.836 5.177 4.340 0.002 0.000 0.276 288 R C 0.195 176.464 176.300 -0.051 0.000 0.978 288 R CA -0.112 55.899 56.100 -0.148 0.000 0.939 288 R CB 1.088 31.343 30.300 -0.075 0.000 1.179 288 R HN 1.415 nan 8.270 nan 0.000 0.472 289 T N 0.101 114.647 114.554 -0.012 0.000 2.906 289 T HA 0.342 4.694 4.350 0.002 0.000 0.329 289 T C 1.754 176.493 174.700 0.064 0.000 1.091 289 T CA 2.611 64.737 62.100 0.043 0.000 1.127 289 T CB -0.115 68.765 68.868 0.020 0.000 1.035 289 T HN 2.158 nan 8.240 nan 0.000 0.547 290 G N 2.980 111.825 108.800 0.075 0.000 2.238 290 G HA2 -0.264 3.698 3.960 0.002 0.000 0.270 290 G HA3 -0.264 3.698 3.960 0.002 0.000 0.270 290 G C 0.100 175.036 174.900 0.060 0.000 0.977 290 G CA 1.028 46.161 45.100 0.055 0.000 0.639 290 G HN 0.797 nan 8.290 nan 0.000 0.544 291 E N 0.295 120.559 120.200 0.107 0.000 2.312 291 E HA 0.498 4.850 4.350 0.002 0.000 0.259 291 E C 0.242 176.888 176.600 0.077 0.000 1.122 291 E CA -0.192 56.274 56.400 0.110 0.000 0.922 291 E CB 0.500 30.287 29.700 0.146 0.000 1.109 291 E HN 0.101 nan 8.360 nan 0.000 0.442 292 T N 1.507 116.055 114.554 -0.009 0.000 2.817 292 T HA 0.116 4.467 4.350 0.002 0.000 0.295 292 T C 0.778 175.300 174.700 -0.295 0.000 0.958 292 T CA -0.008 61.950 62.100 -0.235 0.000 1.157 292 T CB 0.836 69.491 68.868 -0.355 0.000 0.898 292 T HN 0.584 nan 8.240 nan 0.000 0.536 293 A N 3.265 125.747 122.820 -0.563 0.000 1.984 293 A HA 0.617 4.938 4.320 0.002 0.000 0.214 293 A C 1.297 178.692 177.584 -0.315 0.000 1.173 293 A CA 0.792 52.381 52.037 -0.746 0.000 0.673 293 A CB -0.136 18.273 19.000 -0.985 0.000 0.830 293 A HN 1.102 nan 8.150 nan 0.000 0.453 294 G N -3.065 105.418 108.800 -0.529 0.000 2.324 294 G HA2 0.391 4.352 3.960 0.002 0.000 0.293 294 G HA3 0.391 4.352 3.960 0.002 0.000 0.293 294 G C -1.686 172.751 174.900 -0.772 0.000 1.297 294 G CA -0.700 43.939 45.100 -0.768 0.000 0.853 294 G HN 0.304 nan 8.290 nan 0.000 0.535 295 W N -0.118 120.970 121.300 -0.353 0.000 2.736 295 W HA 0.589 5.251 4.660 0.002 0.000 0.335 295 W C -0.544 175.842 176.519 -0.223 0.000 1.059 295 W CA -0.876 56.314 57.345 -0.259 0.000 1.226 295 W CB 2.017 31.222 29.460 -0.425 0.000 1.416 295 W HN 0.315 nan 8.180 nan 0.000 0.505 296 I N 3.490 124.112 120.570 0.086 0.000 2.301 296 I HA 0.094 4.266 4.170 0.002 0.000 0.292 296 I C 0.601 176.433 176.117 -0.475 0.000 1.046 296 I CA -0.397 60.855 61.300 -0.079 0.000 1.282 296 I CB 0.323 38.241 38.000 -0.137 0.000 1.409 296 I HN 0.205 nan 8.210 nan 0.000 0.484 297 H N 6.358 125.238 119.070 -0.317 0.000 2.525 297 H HA 0.237 4.795 4.556 0.002 0.000 0.339 297 H C -0.834 174.191 175.328 -0.505 0.000 1.109 297 H CA -0.115 55.746 56.048 -0.312 0.000 1.352 297 H CB 1.220 30.904 29.762 -0.131 0.000 1.461 297 H HN 0.383 nan 8.280 nan 0.000 0.533 298 F N 1.944 121.989 119.950 0.158 0.000 2.344 298 F HA 0.053 4.582 4.527 0.002 0.000 0.344 298 F C 1.542 177.394 175.800 0.088 0.000 1.140 298 F CA -0.610 57.453 58.000 0.105 0.000 1.256 298 F CB 0.306 39.349 39.000 0.072 0.000 1.573 298 F HN 0.361 nan 8.300 nan 0.000 0.547 299 V N -0.971 119.046 119.914 0.170 0.000 3.026 299 V HA -0.173 3.948 4.120 0.002 0.000 0.265 299 V C 1.996 178.151 176.094 0.101 0.000 1.121 299 V CA 1.827 64.190 62.300 0.105 0.000 1.142 299 V CB -0.449 31.398 31.823 0.040 0.000 0.730 299 V HN 0.661 nan 8.190 nan 0.000 0.503 300 E N 0.837 121.116 120.200 0.131 0.000 2.204 300 E HA -0.109 4.242 4.350 0.002 0.000 0.194 300 E C -0.150 176.501 176.600 0.086 0.000 0.989 300 E CA 0.873 57.333 56.400 0.100 0.000 0.824 300 E CB -0.395 29.369 29.700 0.106 0.000 0.756 300 E HN 0.654 nan 8.360 nan 0.000 0.477 301 D N 1.547 122.015 120.400 0.113 0.000 2.168 301 D HA 0.223 4.864 4.640 0.002 0.000 0.246 301 D C 0.043 176.386 176.300 0.071 0.000 1.050 301 D CA -0.586 53.462 54.000 0.080 0.000 0.857 301 D CB 2.222 43.072 40.800 0.083 0.000 1.169 301 D HN 0.032 nan 8.370 nan 0.000 0.453 302 V N -0.175 119.765 119.914 0.045 0.000 3.051 302 V HA 0.252 4.373 4.120 0.002 0.000 0.306 302 V C 0.729 176.846 176.094 0.038 0.000 1.083 302 V CA -0.443 61.879 62.300 0.037 0.000 1.104 302 V CB 0.881 32.718 31.823 0.023 0.000 1.027 302 V HN 0.616 nan 8.190 nan 0.000 0.483 303 D N -0.736 119.684 120.400 0.034 0.000 2.628 303 D HA -0.198 4.443 4.640 0.002 0.000 0.161 303 D C 0.807 177.133 176.300 0.044 0.000 1.667 303 D CA 2.299 56.317 54.000 0.030 0.000 1.663 303 D CB -1.593 39.218 40.800 0.019 0.000 1.324 303 D HN 0.900 nan 8.370 nan 0.000 0.418 304 T N 1.409 116.000 114.554 0.061 0.000 2.902 304 T HA 0.427 4.778 4.350 0.002 0.000 0.301 304 T C 0.528 175.306 174.700 0.130 0.000 1.012 304 T CA 0.504 62.652 62.100 0.079 0.000 1.151 304 T CB 1.223 70.131 68.868 0.067 0.000 0.946 304 T HN 0.381 nan 8.240 nan 0.000 0.542 305 A N 5.422 128.312 122.820 0.117 0.000 2.316 305 A HA 0.624 4.946 4.320 0.002 0.000 0.284 305 A C -2.025 175.669 177.584 0.184 0.000 1.115 305 A CA -1.623 50.478 52.037 0.108 0.000 0.812 305 A CB -0.231 18.813 19.000 0.073 0.000 1.064 305 A HN 0.550 nan 8.150 nan 0.000 0.489 306 P HA 0.201 nan 4.420 nan 0.000 0.269 306 P C -0.710 176.697 177.300 0.178 0.000 1.217 306 P CA -0.181 62.914 63.100 -0.008 0.000 0.783 306 P CB 0.293 31.787 31.700 -0.343 0.000 0.898 307 L N 1.495 122.828 121.223 0.183 0.000 2.255 307 L HA 0.279 4.620 4.340 0.002 0.000 0.289 307 L C 0.286 177.244 176.870 0.147 0.000 1.046 307 L CA -0.429 54.544 54.840 0.222 0.000 0.816 307 L CB 0.111 42.351 42.059 0.302 0.000 1.197 307 L HN 0.319 nan 8.230 nan 0.000 0.427 308 E N 5.020 125.297 120.200 0.127 0.000 2.384 308 E HA 0.289 4.641 4.350 0.002 0.000 0.266 308 E C -1.326 175.209 176.600 -0.107 0.000 1.012 308 E CA -0.264 56.079 56.400 -0.095 0.000 0.901 308 E CB 0.617 30.282 29.700 -0.058 0.000 0.967 308 E HN 0.693 nan 8.360 nan 0.000 0.435 309 L N 5.178 126.279 121.223 -0.204 0.000 2.342 309 L HA 0.515 4.856 4.340 0.002 0.000 0.271 309 L C -0.535 176.185 176.870 -0.250 0.000 1.008 309 L CA -1.080 53.672 54.840 -0.146 0.000 0.818 309 L CB 1.252 43.270 42.059 -0.068 0.000 1.296 309 L HN 0.512 nan 8.230 nan 0.000 0.427 310 L N 0.822 121.928 121.223 -0.195 0.000 2.354 310 L HA 0.519 4.860 4.340 0.002 0.000 0.269 310 L C -0.941 175.813 176.870 -0.192 0.000 1.005 310 L CA -0.945 53.776 54.840 -0.198 0.000 0.819 310 L CB 1.349 43.368 42.059 -0.067 0.000 1.311 310 L HN 0.303 nan 8.230 nan 0.000 0.423 311 Y N 0.561 120.848 120.300 -0.022 0.000 2.480 311 Y HA 0.208 4.760 4.550 0.002 0.000 0.338 311 Y C 0.894 176.785 175.900 -0.016 0.000 1.220 311 Y CA -0.173 57.916 58.100 -0.019 0.000 1.430 311 Y CB 0.430 38.869 38.460 -0.036 0.000 1.311 311 Y HN 0.425 nan 8.280 nan 0.000 0.575 312 R N 1.635 122.227 120.500 0.153 0.000 2.662 312 R HA 0.317 4.658 4.340 0.002 0.000 0.396 312 R C -0.531 175.808 176.300 0.065 0.000 1.096 312 R CA -0.340 55.810 56.100 0.084 0.000 1.081 312 R CB 0.500 30.836 30.300 0.059 0.000 1.382 312 R HN 0.416 nan 8.270 nan 0.000 0.580 313 R N 0.380 120.921 120.500 0.068 0.000 2.668 313 R HA 0.239 4.580 4.340 0.002 0.000 0.272 313 R C -1.338 174.940 176.300 -0.037 0.000 1.019 313 R CA -1.042 55.065 56.100 0.012 0.000 0.894 313 R CB 1.518 31.820 30.300 0.004 0.000 1.228 313 R HN -0.010 nan 8.270 nan 0.000 0.460 314 D N -0.126 120.242 120.400 -0.054 0.000 2.341 314 D HA 0.662 5.303 4.640 0.002 0.000 0.245 314 D C 0.729 176.964 176.300 -0.108 0.000 1.106 314 D CA 1.077 55.023 54.000 -0.090 0.000 0.905 314 D CB 1.183 41.946 40.800 -0.062 0.000 1.202 314 D HN 0.663 nan 8.370 nan 0.000 0.426 315 G N 0.143 108.855 108.800 -0.147 0.000 2.332 315 G HA2 0.114 4.075 3.960 0.002 0.000 0.265 315 G HA3 0.114 4.075 3.960 0.002 0.000 0.265 315 G C -1.438 173.358 174.900 -0.173 0.000 1.329 315 G CA -0.858 44.162 45.100 -0.133 0.000 0.949 315 G HN 0.429 nan 8.290 nan 0.000 0.476 316 I N 0.303 120.782 120.570 -0.151 0.000 2.603 316 I HA 0.464 4.635 4.170 0.002 0.000 0.300 316 I C 0.265 176.314 176.117 -0.113 0.000 1.017 316 I CA -1.230 59.977 61.300 -0.156 0.000 1.098 316 I CB 2.257 40.160 38.000 -0.160 0.000 1.279 316 I HN 0.290 nan 8.210 nan 0.000 0.437 317 V N 4.800 124.664 119.914 -0.083 0.000 2.421 317 V HA -0.084 4.037 4.120 0.002 0.000 0.271 317 V C 0.281 176.420 176.094 0.075 0.000 1.031 317 V CA 0.240 62.549 62.300 0.016 0.000 1.032 317 V CB 0.301 32.160 31.823 0.060 0.000 1.009 317 V HN 0.831 nan 8.190 nan 0.000 0.477 318 W N 6.295 127.536 121.300 -0.098 0.000 2.539 318 W HA 0.244 4.905 4.660 0.002 0.000 0.299 318 W C 0.451 176.860 176.519 -0.183 0.000 1.165 318 W CA 0.242 57.515 57.345 -0.120 0.000 1.400 318 W CB 0.040 29.488 29.460 -0.020 0.000 1.123 318 W HN 0.361 nan 8.180 nan 0.000 0.533 319 F N 0.373 120.177 119.950 -0.244 0.000 2.495 319 F HA 0.625 5.153 4.527 0.002 0.000 0.327 319 F C 0.883 176.594 175.800 -0.148 0.000 1.103 319 F CA -0.684 57.100 58.000 -0.360 0.000 0.949 319 F CB 1.316 39.918 39.000 -0.663 0.000 1.142 319 F HN -0.128 nan 8.300 nan 0.000 0.457 320 G N 0.600 109.466 108.800 0.110 0.000 2.600 320 G HA2 0.613 4.574 3.960 0.002 0.000 0.303 320 G HA3 0.613 4.574 3.960 0.002 0.000 0.303 320 G C -1.181 173.959 174.900 0.400 0.000 1.253 320 G CA -1.064 44.183 45.100 0.245 0.000 0.974 320 G HN 0.858 nan 8.290 nan 0.000 0.483 321 A N -0.269 122.836 122.820 0.474 0.000 2.573 321 A HA 0.454 4.776 4.320 0.002 0.000 0.250 321 A C 1.438 179.400 177.584 0.631 0.000 1.049 321 A CA 0.970 53.320 52.037 0.521 0.000 0.767 321 A CB -0.117 19.237 19.000 0.591 0.000 0.965 321 A HN 1.320 nan 8.150 nan 0.000 0.514 322 G N 3.333 112.442 108.800 0.515 0.000 2.648 322 G HA2 0.313 4.275 3.960 0.002 0.000 0.217 322 G HA3 0.313 4.275 3.960 0.002 0.000 0.217 322 G C -1.763 173.281 174.900 0.239 0.000 1.386 322 G CA 0.022 45.392 45.100 0.450 0.000 0.920 322 G HN 0.631 nan 8.290 nan 0.000 0.540 323 P HA 0.241 nan 4.420 nan 0.000 0.271 323 P C 0.870 178.240 177.300 0.118 0.000 1.218 323 P CA 0.293 63.445 63.100 0.087 0.000 0.780 323 P CB 1.205 32.942 31.700 0.062 0.000 0.901 324 G N 2.533 111.378 108.800 0.076 0.000 2.421 324 G HA2 -0.196 3.766 3.960 0.002 0.000 0.216 324 G HA3 -0.196 3.766 3.960 0.002 0.000 0.216 324 G C 0.636 175.611 174.900 0.125 0.000 1.171 324 G CA 0.185 45.345 45.100 0.101 0.000 0.775 324 G HN 0.497 nan 8.290 nan 0.000 0.543 325 R N 0.713 121.262 120.500 0.082 0.000 2.288 325 R HA 0.369 4.711 4.340 0.002 0.000 0.330 325 R C -0.138 176.212 176.300 0.083 0.000 1.069 325 R CA -0.293 55.855 56.100 0.079 0.000 0.941 325 R CB 0.560 30.891 30.300 0.052 0.000 0.998 325 R HN 0.144 nan 8.270 nan 0.000 0.452 326 V N 1.140 121.112 119.914 0.097 0.000 2.850 326 V HA 0.648 4.770 4.120 0.002 0.000 0.315 326 V C -0.299 175.829 176.094 0.056 0.000 1.064 326 V CA -0.663 61.679 62.300 0.071 0.000 0.979 326 V CB 2.045 33.898 31.823 0.050 0.000 1.039 326 V HN 0.690 nan 8.190 nan 0.000 0.452 327 T N 2.668 117.247 114.554 0.042 0.000 2.855 327 T HA 0.488 4.839 4.350 0.002 0.000 0.281 327 T C 0.028 174.750 174.700 0.036 0.000 1.007 327 T CA -0.510 61.615 62.100 0.042 0.000 1.009 327 T CB 1.157 70.044 68.868 0.032 0.000 0.983 327 T HN 1.025 nan 8.240 nan 0.000 0.455 328 R N 1.351 121.879 120.500 0.046 0.000 2.478 328 R HA 0.160 4.502 4.340 0.002 0.000 0.281 328 R C 1.353 177.668 176.300 0.024 0.000 0.939 328 R CA 1.885 58.008 56.100 0.038 0.000 1.120 328 R CB -0.598 29.730 30.300 0.048 0.000 0.885 328 R HN 1.029 nan 8.270 nan 0.000 0.415 329 G N 2.714 111.523 108.800 0.015 0.000 2.258 329 G HA2 -0.236 3.725 3.960 0.002 0.000 0.233 329 G HA3 -0.236 3.725 3.960 0.002 0.000 0.233 329 G C -0.446 174.464 174.900 0.017 0.000 1.006 329 G CA 0.177 45.283 45.100 0.010 0.000 0.620 329 G HN 0.697 nan 8.290 nan 0.000 0.511 330 D N 1.554 121.969 120.400 0.025 0.000 2.382 330 D HA 0.554 5.196 4.640 0.002 0.000 0.245 330 D C 0.789 177.115 176.300 0.044 0.000 1.120 330 D CA 0.817 54.852 54.000 0.058 0.000 0.890 330 D CB 1.291 42.129 40.800 0.063 0.000 1.201 330 D HN 0.739 nan 8.370 nan 0.000 0.433 331 A N 1.450 124.328 122.820 0.097 0.000 2.409 331 A HA 0.298 4.620 4.320 0.002 0.000 0.262 331 A C 1.149 178.741 177.584 0.014 0.000 1.113 331 A CA -0.543 51.516 52.037 0.036 0.000 0.790 331 A CB 0.289 19.292 19.000 0.005 0.000 1.046 331 A HN 0.469 nan 8.150 nan 0.000 0.496 332 V N -0.520 119.322 119.914 -0.120 0.000 3.621 332 V HA 0.629 4.751 4.120 0.002 0.000 0.285 332 V C 0.521 176.588 176.094 -0.046 0.000 1.346 332 V CA 0.600 62.782 62.300 -0.197 0.000 1.104 332 V CB -1.143 30.174 31.823 -0.843 0.000 0.913 332 V HN 1.809 nan 8.190 nan 0.000 0.432 333 A N -0.508 122.285 122.820 -0.046 0.000 2.573 333 A HA 0.701 5.022 4.320 0.002 0.000 0.299 333 A C -1.304 176.255 177.584 -0.041 0.000 1.060 333 A CA -0.279 51.778 52.037 0.035 0.000 0.736 333 A CB 1.562 20.663 19.000 0.169 0.000 1.280 333 A HN 0.510 nan 8.150 nan 0.000 0.401 334 V N 2.484 122.362 119.914 -0.059 0.000 2.409 334 V HA 0.469 4.591 4.120 0.002 0.000 0.290 334 V C -0.259 175.847 176.094 0.020 0.000 1.017 334 V CA -0.613 61.581 62.300 -0.175 0.000 0.841 334 V CB 1.516 33.171 31.823 -0.281 0.000 1.003 334 V HN 0.773 nan 8.190 nan 0.000 0.426 335 V N 6.715 126.610 119.914 -0.032 0.000 2.432 335 V HA 0.465 4.587 4.120 0.002 0.000 0.275 335 V C 0.321 176.400 176.094 -0.026 0.000 1.043 335 V CA -0.382 61.911 62.300 -0.011 0.000 0.925 335 V CB 1.378 33.175 31.823 -0.044 0.000 0.985 335 V HN 0.952 nan 8.190 nan 0.000 0.466 336 M N 3.904 123.484 119.600 -0.034 0.000 2.478 336 M HA 0.835 5.316 4.480 0.002 0.000 0.327 336 M C -0.418 175.816 176.300 -0.109 0.000 1.187 336 M CA -0.428 54.807 55.300 -0.109 0.000 1.022 336 M CB 1.584 34.038 32.600 -0.243 0.000 1.629 336 M HN 0.763 nan 8.290 nan 0.000 0.461 337 E N -0.153 119.993 120.200 -0.090 0.000 2.416 337 E HA 0.413 4.764 4.350 0.002 0.000 0.273 337 E C -1.569 175.019 176.600 -0.019 0.000 0.935 337 E CA -1.050 55.316 56.400 -0.057 0.000 0.784 337 E CB 1.286 30.957 29.700 -0.048 0.000 1.301 337 E HN 0.598 nan 8.360 nan 0.000 0.454 338 D N 1.132 121.535 120.400 0.004 0.000 2.506 338 D HA -0.080 4.561 4.640 0.002 0.000 0.234 338 D C -0.208 176.146 176.300 0.089 0.000 1.143 338 D CA 0.451 54.482 54.000 0.052 0.000 0.871 338 D CB 0.238 41.060 40.800 0.037 0.000 1.190 338 D HN 0.344 nan 8.370 nan 0.000 0.459 339 Y N 0.000 120.302 120.300 0.004 0.000 2.660 339 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 339 Y CA 0.000 58.096 58.100 -0.006 0.000 1.940 339 Y CB 0.000 38.478 38.460 0.030 0.000 1.050 339 Y HN 0.000 nan 8.280 nan 0.000 0.758