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_A 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 VFXXXXXGST FTSCVERRGI DATA SEQUENCE VSLGTELGGW GRVNIEGVRI GKRGILNVLK HMGVIEGTPE TAQRGGAAGT DATA SEQUENCE RHMMVREADA YVMAPRTGLF EPTHYVGEEV RTGETAGWIH FVEDVDTAPL DATA SEQUENCE ELLYRRDGIV WFGAGPGRVT RGDAVAVVME DYND 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 0.000 174.684 174.600 0.140 0.000 1.055 8 S CA 0.000 58.357 58.200 0.261 0.000 1.107 8 S CB 0.000 63.449 63.200 0.415 0.000 0.593 9 R N 2.273 122.820 120.500 0.078 0.000 2.236 9 R HA 0.224 4.562 4.340 -0.003 0.000 0.208 9 R C 0.449 176.749 176.300 0.000 0.000 1.036 9 R CA 0.670 56.792 56.100 0.036 0.000 1.001 9 R CB -0.191 30.117 30.300 0.013 0.000 0.896 9 R HN 0.562 nan 8.270 nan 0.000 0.464 10 I N 2.087 122.627 120.570 -0.050 0.000 2.517 10 I HA 0.065 4.234 4.170 -0.003 0.000 0.285 10 I C 0.310 176.337 176.117 -0.150 0.000 1.106 10 I CA -0.273 60.890 61.300 -0.229 0.000 1.402 10 I CB 0.751 38.364 38.000 -0.645 0.000 1.399 10 I HN 0.051 nan 8.210 nan 0.000 0.535 11 A N 6.625 129.392 122.820 -0.088 0.000 2.301 11 A HA 0.567 4.885 4.320 -0.003 0.000 0.312 11 A C -0.672 176.935 177.584 0.038 0.000 1.182 11 A CA -0.376 51.672 52.037 0.019 0.000 0.826 11 A CB 1.319 20.341 19.000 0.037 0.000 1.134 11 A HN 0.839 nan 8.150 nan 0.000 0.501 12 C N 1.646 121.031 119.300 0.141 0.000 2.608 12 C HA 0.575 5.033 4.460 -0.003 0.000 0.325 12 C C -0.168 174.914 174.990 0.155 0.000 1.147 12 C CA -0.653 58.475 59.018 0.183 0.000 1.359 12 C CB 1.038 28.998 27.740 0.367 0.000 1.912 12 C HN 0.910 nan 8.230 nan 0.000 0.466 13 D N 3.018 123.471 120.400 0.088 0.000 2.349 13 D HA 0.192 4.830 4.640 -0.003 0.000 0.214 13 D C 0.685 176.974 176.300 -0.018 0.000 1.063 13 D CA 0.429 54.457 54.000 0.047 0.000 0.847 13 D CB 0.228 41.048 40.800 0.032 0.000 0.933 13 D HN 0.601 nan 8.370 nan 0.000 0.513 14 I N 1.707 122.222 120.570 -0.093 0.000 2.618 14 I HA -0.076 4.092 4.170 -0.003 0.000 0.284 14 I C 0.641 176.557 176.117 -0.335 0.000 1.146 14 I CA 0.139 61.237 61.300 -0.335 0.000 1.425 14 I CB 0.481 38.069 38.000 -0.687 0.000 1.383 14 I HN -0.260 nan 8.210 nan 0.000 0.562 15 D N 6.742 126.995 120.400 -0.245 0.000 2.441 15 D HA 0.131 4.770 4.640 -0.003 0.000 0.221 15 D C 0.569 176.794 176.300 -0.125 0.000 1.156 15 D CA -0.255 53.688 54.000 -0.095 0.000 0.896 15 D CB 0.407 41.185 40.800 -0.037 0.000 1.028 15 D HN 0.272 nan 8.370 nan 0.000 0.509 16 F N 1.102 121.062 119.950 0.018 0.000 2.546 16 F HA -0.031 4.495 4.527 -0.002 0.000 0.298 16 F C 1.777 177.582 175.800 0.007 0.000 1.120 16 F CA 0.476 58.483 58.000 0.012 0.000 1.456 16 F CB 0.253 39.258 39.000 0.008 0.000 1.088 16 F HN 0.305 nan 8.300 nan 0.000 0.572 17 D N -0.331 120.157 120.400 0.146 0.000 2.339 17 D HA 0.015 4.653 4.640 -0.003 0.000 0.217 17 D C 0.839 177.166 176.300 0.045 0.000 1.050 17 D CA 0.169 54.221 54.000 0.086 0.000 0.856 17 D CB -0.013 40.830 40.800 0.071 0.000 0.922 17 D HN 0.177 nan 8.370 nan 0.000 0.518 18 R N 1.546 122.060 120.500 0.023 0.000 2.265 18 R HA 0.088 4.426 4.340 -0.003 0.000 0.314 18 R C -0.528 175.770 176.300 -0.002 0.000 1.053 18 R CA -0.521 55.579 56.100 0.001 0.000 0.931 18 R CB 0.667 30.955 30.300 -0.020 0.000 1.024 18 R HN -0.260 nan 8.270 nan 0.000 0.457 19 D N 2.328 122.729 120.400 0.001 0.000 2.399 19 D HA 0.360 4.998 4.640 -0.003 0.000 0.241 19 D C 0.711 177.006 176.300 -0.009 0.000 1.133 19 D CA 1.489 55.489 54.000 0.001 0.000 0.890 19 D CB 1.407 42.209 40.800 0.003 0.000 1.201 19 D HN 0.798 nan 8.370 nan 0.000 0.432 20 G N 0.994 109.789 108.800 -0.008 0.000 2.384 20 G HA2 -0.093 3.865 3.960 -0.003 0.000 0.204 20 G HA3 -0.093 3.865 3.960 -0.003 0.000 0.204 20 G C -0.918 173.971 174.900 -0.020 0.000 1.237 20 G CA -0.705 44.386 45.100 -0.014 0.000 1.060 20 G HN 0.637 nan 8.290 nan 0.000 0.514 21 R N 0.407 120.891 120.500 -0.027 0.000 2.534 21 R HA 0.647 4.986 4.340 -0.003 0.000 0.301 21 R C -0.889 175.378 176.300 -0.055 0.000 0.961 21 R CA -0.501 55.578 56.100 -0.035 0.000 0.871 21 R CB 1.189 31.474 30.300 -0.026 0.000 1.170 21 R HN 0.595 nan 8.270 nan 0.000 0.446 22 Q N 2.238 121.990 119.800 -0.080 0.000 2.310 22 Q HA 0.537 4.875 4.340 -0.003 0.000 0.270 22 Q C -1.432 174.497 176.000 -0.119 0.000 1.025 22 Q CA -0.692 55.044 55.803 -0.112 0.000 0.772 22 Q CB 2.500 31.136 28.738 -0.170 0.000 1.253 22 Q HN 0.683 nan 8.270 nan 0.000 0.450 23 A N 1.955 124.704 122.820 -0.118 0.000 2.311 23 A HA 0.910 5.228 4.320 -0.003 0.000 0.306 23 A C -0.271 177.179 177.584 -0.225 0.000 1.189 23 A CA -0.072 51.874 52.037 -0.152 0.000 0.791 23 A CB 1.009 19.939 19.000 -0.118 0.000 1.172 23 A HN 0.803 nan 8.150 nan 0.000 0.481 24 G N 0.481 109.085 108.800 -0.327 0.000 2.772 24 G HA2 0.608 4.567 3.960 -0.003 0.000 0.284 24 G HA3 0.608 4.567 3.960 -0.003 0.000 0.284 24 G C -1.790 172.689 174.900 -0.701 0.000 1.217 24 G CA -0.407 44.426 45.100 -0.444 0.000 0.831 24 G HN 0.533 nan 8.290 nan 0.000 0.523 25 Y N -0.256 120.062 120.300 0.031 0.000 2.492 25 Y HA 0.685 5.233 4.550 -0.003 0.000 0.346 25 Y C 0.421 176.347 175.900 0.042 0.000 0.997 25 Y CA -0.664 57.461 58.100 0.041 0.000 1.025 25 Y CB 2.305 40.781 38.460 0.028 0.000 1.263 25 Y HN 0.746 nan 8.280 nan 0.000 0.454 26 A N 2.992 125.925 122.820 0.187 0.000 2.331 26 A HA 0.665 4.983 4.320 -0.003 0.000 0.283 26 A C -0.273 177.321 177.584 0.016 0.000 1.142 26 A CA -0.790 51.278 52.037 0.051 0.000 0.812 26 A CB 0.271 19.195 19.000 -0.125 0.000 1.074 26 A HN 0.830 nan 8.150 nan 0.000 0.497 27 R N 1.821 122.309 120.500 -0.019 0.000 2.215 27 R HA 0.470 4.809 4.340 -0.003 0.000 0.337 27 R C -0.276 175.998 176.300 -0.044 0.000 1.010 27 R CA -0.075 56.024 56.100 -0.002 0.000 0.871 27 R CB 1.381 31.696 30.300 0.024 0.000 1.134 27 R HN 0.731 nan 8.270 nan 0.000 0.477 28 A N 5.401 128.215 122.820 -0.010 0.000 2.260 28 A HA 0.453 4.771 4.320 -0.003 0.000 0.308 28 A C -2.253 175.406 177.584 0.125 0.000 1.254 28 A CA -1.948 50.091 52.037 0.002 0.000 0.874 28 A CB 0.367 19.388 19.000 0.036 0.000 1.153 28 A HN 0.368 nan 8.150 nan 0.000 0.527 29 P HA 0.270 nan 4.420 nan 0.000 0.268 29 P C -0.746 176.669 177.300 0.193 0.000 1.204 29 P CA 0.204 63.370 63.100 0.110 0.000 0.768 29 P CB 0.531 32.273 31.700 0.070 0.000 0.842 30 L N 2.197 123.492 121.223 0.120 0.000 2.573 30 L HA 0.260 4.599 4.340 -0.003 0.000 0.260 30 L C -0.240 176.617 176.870 -0.022 0.000 0.997 30 L CA -0.444 54.439 54.840 0.072 0.000 0.890 30 L CB 1.125 43.162 42.059 -0.038 0.000 1.179 30 L HN 0.215 nan 8.230 nan 0.000 0.439 31 S N 4.293 119.964 115.700 -0.048 0.000 2.481 31 S HA 0.396 4.864 4.470 -0.003 0.000 0.282 31 S C 0.032 174.567 174.600 -0.109 0.000 1.243 31 S CA -0.082 58.044 58.200 -0.123 0.000 1.078 31 S CB 0.089 63.194 63.200 -0.158 0.000 0.916 31 S HN 0.626 nan 8.310 nan 0.000 0.495 32 R N 3.373 123.807 120.500 -0.110 0.000 2.873 32 R HA 0.407 4.746 4.340 -0.003 0.000 0.264 32 R C 1.054 177.300 176.300 -0.091 0.000 1.026 32 R CA -1.055 54.993 56.100 -0.087 0.000 1.002 32 R CB 0.536 30.796 30.300 -0.066 0.000 1.174 32 R HN 0.535 nan 8.270 nan 0.000 0.488 33 N N 1.425 120.083 118.700 -0.069 0.000 2.149 33 N HA -0.172 4.566 4.740 -0.003 0.000 0.188 33 N C 0.732 176.217 175.510 -0.042 0.000 1.019 33 N CA 1.482 54.497 53.050 -0.059 0.000 0.857 33 N CB -0.115 38.346 38.487 -0.043 0.000 0.997 33 N HN 0.550 nan 8.380 nan 0.000 0.426 34 N N -1.173 117.511 118.700 -0.028 0.000 2.238 34 N HA 0.050 4.789 4.740 -0.003 0.000 0.222 34 N C -0.686 174.834 175.510 0.016 0.000 1.133 34 N CA -0.083 52.966 53.050 -0.002 0.000 0.854 34 N CB 0.442 38.929 38.487 0.001 0.000 1.041 34 N HN -0.166 nan 8.380 nan 0.000 0.510 35 S N -0.860 114.838 115.700 -0.004 0.000 2.413 35 S HA 0.451 4.919 4.470 -0.003 0.000 0.170 35 S C 0.838 175.414 174.600 -0.039 0.000 1.294 35 S CA -0.368 57.851 58.200 0.030 0.000 1.201 35 S CB -0.350 62.865 63.200 0.025 0.000 1.328 35 S HN 0.329 nan 8.310 nan 0.000 0.418 36 G N 2.047 110.772 108.800 -0.125 0.000 2.432 36 G HA2 -0.071 3.887 3.960 -0.003 0.000 0.219 36 G HA3 -0.071 3.887 3.960 -0.003 0.000 0.219 36 G C 0.624 175.145 174.900 -0.630 0.000 1.135 36 G CA 0.446 45.208 45.100 -0.563 0.000 0.767 36 G HN 0.714 nan 8.290 nan 0.000 0.550 37 W N 1.698 122.999 121.300 0.001 0.000 2.764 37 W HA 0.459 5.117 4.660 -0.003 0.000 0.427 37 W C 0.841 177.361 176.519 0.002 0.000 0.896 37 W CA -1.368 55.980 57.345 0.005 0.000 2.307 37 W CB -0.095 29.367 29.460 0.003 0.000 1.192 37 W HN 0.130 nan 8.180 nan 0.000 0.731 38 G N 1.432 110.302 108.800 0.117 0.000 2.636 38 G HA2 0.374 4.332 3.960 -0.003 0.000 0.246 38 G HA3 0.374 4.332 3.960 -0.003 0.000 0.246 38 G C 0.005 174.943 174.900 0.063 0.000 1.216 38 G CA 0.386 45.529 45.100 0.071 0.000 0.854 38 G HN -0.010 nan 8.290 nan 0.000 0.572 39 T N -2.851 111.729 114.554 0.042 0.000 2.909 39 T HA 0.555 4.903 4.350 -0.003 0.000 0.299 39 T C -0.956 173.756 174.700 0.021 0.000 1.073 39 T CA -0.807 61.321 62.100 0.048 0.000 0.999 39 T CB 1.825 70.718 68.868 0.042 0.000 1.098 39 T HN 0.986 nan 8.240 nan 0.000 0.477 40 V N 1.662 121.610 119.914 0.057 0.000 2.417 40 V HA 0.521 4.639 4.120 -0.003 0.000 0.291 40 V C -0.427 175.693 176.094 0.043 0.000 1.024 40 V CA -0.609 61.711 62.300 0.034 0.000 0.861 40 V CB 1.248 33.092 31.823 0.035 0.000 0.985 40 V HN 1.032 nan 8.190 nan 0.000 0.436 41 E N 6.935 127.121 120.200 -0.023 0.000 2.194 41 E HA 0.393 4.741 4.350 -0.003 0.000 0.284 41 E C -0.736 175.937 176.600 0.121 0.000 1.035 41 E CA -0.336 56.048 56.400 -0.026 0.000 0.836 41 E CB 1.193 30.664 29.700 -0.381 0.000 1.070 41 E HN 0.524 nan 8.360 nan 0.000 0.401 42 I N 5.795 126.494 120.570 0.215 0.000 2.328 42 I HA 0.220 4.388 4.170 -0.003 0.000 0.287 42 I C -2.209 174.088 176.117 0.300 0.000 1.012 42 I CA -2.877 58.556 61.300 0.221 0.000 1.195 42 I CB 0.707 38.792 38.000 0.142 0.000 1.350 42 I HN 0.196 nan 8.210 nan 0.000 0.464 43 P HA 0.249 nan 4.420 nan 0.000 0.264 43 P C -0.553 176.774 177.300 0.045 0.000 1.193 43 P CA 0.306 63.468 63.100 0.102 0.000 0.763 43 P CB 0.885 32.652 31.700 0.112 0.000 0.810 44 I N 2.502 123.049 120.570 -0.039 0.000 2.534 44 I HA 0.269 4.437 4.170 -0.003 0.000 0.288 44 I C -0.152 175.941 176.117 -0.039 0.000 1.077 44 I CA -0.324 61.000 61.300 0.040 0.000 1.051 44 I CB 2.417 40.513 38.000 0.160 0.000 1.234 44 I HN 0.118 nan 8.210 nan 0.000 0.425 45 T N 5.254 119.806 114.554 -0.002 0.000 2.824 45 T HA 0.528 4.876 4.350 -0.003 0.000 0.282 45 T C -0.911 173.802 174.700 0.022 0.000 0.993 45 T CA -0.571 61.513 62.100 -0.026 0.000 0.967 45 T CB 2.371 71.223 68.868 -0.026 0.000 0.960 45 T HN 0.293 nan 8.240 nan 0.000 0.441 46 V N 4.252 124.158 119.914 -0.012 0.000 2.588 46 V HA 0.710 4.828 4.120 -0.003 0.000 0.304 46 V C -1.166 174.928 176.094 0.000 0.000 1.042 46 V CA -0.509 61.807 62.300 0.028 0.000 0.877 46 V CB 1.715 33.555 31.823 0.028 0.000 0.996 46 V HN 0.728 nan 8.190 nan 0.000 0.425 47 V N 7.010 126.938 119.914 0.025 0.000 2.409 47 V HA 0.579 4.697 4.120 -0.003 0.000 0.291 47 V C -0.209 175.901 176.094 0.027 0.000 1.020 47 V CA -0.680 61.628 62.300 0.014 0.000 0.848 47 V CB 1.685 33.516 31.823 0.013 0.000 0.990 47 V HN 0.888 nan 8.190 nan 0.000 0.430 48 K N 4.027 124.438 120.400 0.018 0.000 2.426 48 K HA 0.662 4.981 4.320 -0.003 0.000 0.254 48 K C -1.221 175.387 176.600 0.014 0.000 0.936 48 K CA -0.581 55.720 56.287 0.024 0.000 0.801 48 K CB 1.627 34.146 32.500 0.033 0.000 1.139 48 K HN 0.749 nan 8.250 nan 0.000 0.424 49 N N 2.318 121.026 118.700 0.014 0.000 2.431 49 N HA 0.445 5.183 4.740 -0.003 0.000 0.275 49 N C -0.258 175.257 175.510 0.009 0.000 1.091 49 N CA 0.791 53.847 53.050 0.009 0.000 0.922 49 N CB 1.833 40.323 38.487 0.006 0.000 1.666 49 N HN 0.788 nan 8.380 nan 0.000 0.484 50 G N 1.377 110.181 108.800 0.007 0.000 2.583 50 G HA2 -0.192 3.766 3.960 -0.003 0.000 0.292 50 G HA3 -0.192 3.766 3.960 -0.003 0.000 0.292 50 G C -0.578 174.325 174.900 0.006 0.000 1.203 50 G CA 0.292 45.395 45.100 0.005 0.000 0.987 50 G HN 1.039 nan 8.290 nan 0.000 0.554 51 S N 0.113 115.815 115.700 0.003 0.000 2.614 51 S HA 0.786 5.255 4.470 -0.003 0.000 0.288 51 S C 0.178 174.778 174.600 0.000 0.000 1.137 51 S CA 0.895 59.096 58.200 0.002 0.000 0.992 51 S CB 1.052 64.251 63.200 -0.001 0.000 1.026 51 S HN 2.483 nan 8.310 nan 0.000 0.486 52 G N 3.854 112.655 108.800 0.001 0.000 2.324 52 G HA2 0.397 4.355 3.960 -0.003 0.000 0.293 52 G HA3 0.397 4.355 3.960 -0.003 0.000 0.293 52 G C -3.465 171.436 174.900 0.001 0.000 1.297 52 G CA -0.697 44.402 45.100 -0.002 0.000 0.853 52 G HN 0.560 nan 8.290 nan 0.000 0.535 53 P HA 0.469 nan 4.420 nan 0.000 0.276 53 P C -0.481 176.826 177.300 0.012 0.000 1.261 53 P CA -0.001 63.100 63.100 0.002 0.000 0.800 53 P CB 1.030 32.728 31.700 -0.004 0.000 1.066 54 T N 0.393 114.955 114.554 0.013 0.000 2.767 54 T HA 0.338 4.687 4.350 -0.003 0.000 0.284 54 T C -0.181 174.536 174.700 0.028 0.000 0.973 54 T CA -0.347 61.767 62.100 0.023 0.000 0.996 54 T CB 0.557 69.434 68.868 0.015 0.000 0.927 54 T HN 0.068 nan 8.240 nan 0.000 0.456 55 V N 5.086 125.025 119.914 0.042 0.000 2.370 55 V HA 0.455 4.573 4.120 -0.003 0.000 0.283 55 V C -0.301 175.831 176.094 0.062 0.000 1.023 55 V CA -0.859 61.473 62.300 0.055 0.000 0.857 55 V CB 1.283 33.144 31.823 0.064 0.000 0.985 55 V HN 0.663 nan 8.190 nan 0.000 0.443 56 L N 7.268 128.532 121.223 0.067 0.000 2.296 56 L HA 0.641 4.979 4.340 -0.003 0.000 0.286 56 L C -0.844 176.088 176.870 0.103 0.000 1.023 56 L CA 0.123 55.011 54.840 0.080 0.000 0.812 56 L CB 1.149 43.255 42.059 0.079 0.000 1.223 56 L HN 0.547 nan 8.230 nan 0.000 0.421 57 L N 5.353 126.633 121.223 0.095 0.000 2.316 57 L HA 0.589 4.928 4.340 -0.003 0.000 0.280 57 L C -0.284 176.630 176.870 0.073 0.000 1.006 57 L CA -0.502 54.396 54.840 0.097 0.000 0.836 57 L CB 1.767 43.881 42.059 0.090 0.000 1.221 57 L HN 0.731 nan 8.230 nan 0.000 0.418 58 T N -0.502 114.091 114.554 0.064 0.000 2.856 58 T HA 0.858 5.207 4.350 -0.003 0.000 0.283 58 T C -0.053 174.632 174.700 -0.025 0.000 1.008 58 T CA -0.750 61.346 62.100 -0.006 0.000 0.997 58 T CB 2.354 71.152 68.868 -0.117 0.000 0.992 58 T HN 0.624 nan 8.240 nan 0.000 0.454 59 G N -0.896 107.877 108.800 -0.044 0.000 2.642 59 G HA2 0.621 4.579 3.960 -0.003 0.000 0.293 59 G HA3 0.621 4.579 3.960 -0.003 0.000 0.293 59 G C 0.592 175.445 174.900 -0.078 0.000 1.341 59 G CA -0.488 44.571 45.100 -0.068 0.000 0.916 59 G HN 1.778 nan 8.290 nan 0.000 0.474 60 G N -1.221 107.520 108.800 -0.098 0.000 2.198 60 G HA2 -0.191 3.767 3.960 -0.003 0.000 0.260 60 G HA3 -0.191 3.767 3.960 -0.003 0.000 0.260 60 G C 1.145 176.013 174.900 -0.052 0.000 1.025 60 G CA 0.672 45.748 45.100 -0.040 0.000 0.769 60 G HN 1.250 nan 8.290 nan 0.000 0.507 61 V N -0.588 119.229 119.914 -0.162 0.000 2.407 61 V HA -0.042 4.077 4.120 -0.003 0.000 0.248 61 V C 1.393 177.407 176.094 -0.132 0.000 1.055 61 V CA 2.144 64.353 62.300 -0.152 0.000 1.049 61 V CB -0.321 31.383 31.823 -0.199 0.000 0.662 61 V HN 0.696 nan 8.190 nan 0.000 0.455 62 H N -1.425 117.671 119.070 0.044 0.000 2.459 62 H HA 0.439 4.993 4.556 -0.003 0.000 0.332 62 H C 1.193 176.530 175.328 0.015 0.000 1.094 62 H CA 0.016 56.104 56.048 0.066 0.000 1.224 62 H CB 1.615 31.441 29.762 0.106 0.000 1.449 62 H HN 0.134 nan 8.280 nan 0.000 0.484 63 G N 1.661 110.563 108.800 0.170 0.000 2.448 63 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.219 63 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.219 63 G C 0.898 175.841 174.900 0.072 0.000 1.127 63 G CA 0.813 45.982 45.100 0.114 0.000 0.766 63 G HN 0.767 nan 8.290 nan 0.000 0.552 64 D N 0.071 120.475 120.400 0.006 0.000 2.342 64 D HA 0.058 4.696 4.640 -0.003 0.000 0.221 64 D C 0.211 176.074 176.300 -0.729 0.000 1.101 64 D CA -0.160 53.704 54.000 -0.227 0.000 0.837 64 D CB -0.107 40.765 40.800 0.120 0.000 0.938 64 D HN 0.303 nan 8.370 nan 0.000 0.508 65 E N 0.221 120.165 120.200 -0.427 0.000 2.101 65 E HA 0.172 4.521 4.350 -0.003 0.000 0.260 65 E C -0.282 176.160 176.600 -0.264 0.000 0.897 65 E CA -0.599 55.579 56.400 -0.370 0.000 0.744 65 E CB 0.819 30.465 29.700 -0.090 0.000 1.140 65 E HN 0.104 nan 8.360 nan 0.000 0.419 66 Y N 1.116 121.430 120.300 0.023 0.000 2.397 66 Y HA -0.028 4.521 4.550 -0.002 0.000 0.292 66 Y C 1.833 177.746 175.900 0.022 0.000 1.115 66 Y CA 0.317 58.430 58.100 0.021 0.000 1.208 66 Y CB 0.028 38.497 38.460 0.015 0.000 1.046 66 Y HN 0.412 nan 8.280 nan 0.000 0.552 67 E N 0.168 120.461 120.200 0.154 0.000 2.110 67 E HA -0.113 4.235 4.350 -0.003 0.000 0.193 67 E C 2.541 179.201 176.600 0.099 0.000 0.988 67 E CA 1.310 57.782 56.400 0.121 0.000 0.804 67 E CB -0.747 29.013 29.700 0.101 0.000 0.745 67 E HN 0.460 nan 8.360 nan 0.000 0.458 68 G N 0.417 109.260 108.800 0.073 0.000 2.422 68 G HA2 -0.308 3.650 3.960 -0.003 0.000 0.218 68 G HA3 -0.308 3.650 3.960 -0.003 0.000 0.218 68 G C 1.372 176.308 174.900 0.060 0.000 1.146 68 G CA 0.655 45.791 45.100 0.060 0.000 0.769 68 G HN 0.235 nan 8.290 nan 0.000 0.547 69 Q N -0.209 119.633 119.800 0.070 0.000 2.084 69 Q HA -0.037 4.301 4.340 -0.003 0.000 0.202 69 Q C 2.571 178.618 176.000 0.077 0.000 0.978 69 Q CA 1.124 56.975 55.803 0.080 0.000 0.844 69 Q CB -0.200 28.608 28.738 0.116 0.000 0.898 69 Q HN 0.530 nan 8.270 nan 0.000 0.426 70 I N 0.535 121.156 120.570 0.084 0.000 2.163 70 I HA -0.253 3.915 4.170 -0.003 0.000 0.240 70 I C 2.477 178.625 176.117 0.053 0.000 1.081 70 I CA 0.963 62.301 61.300 0.063 0.000 1.353 70 I CB -0.441 37.596 38.000 0.063 0.000 1.054 70 I HN 0.155 nan 8.210 nan 0.000 0.407 71 A N 1.014 123.870 122.820 0.059 0.000 1.883 71 A HA -0.179 4.139 4.320 -0.003 0.000 0.217 71 A C 2.293 179.904 177.584 0.046 0.000 1.186 71 A CA 1.697 53.765 52.037 0.051 0.000 0.624 71 A CB -0.875 18.166 19.000 0.067 0.000 0.822 71 A HN 0.404 nan 8.150 nan 0.000 0.444 72 I N 0.362 120.964 120.570 0.054 0.000 2.286 72 I HA -0.191 3.978 4.170 -0.003 0.000 0.245 72 I C 2.859 179.001 176.117 0.041 0.000 1.104 72 I CA 1.403 62.733 61.300 0.050 0.000 1.397 72 I CB -0.260 37.773 38.000 0.055 0.000 1.072 72 I HN 0.506 nan 8.210 nan 0.000 0.417 73 S N 0.167 115.892 115.700 0.042 0.000 2.383 73 S HA -0.247 4.222 4.470 -0.003 0.000 0.227 73 S C 1.684 176.301 174.600 0.028 0.000 1.026 73 S CA 1.546 59.768 58.200 0.037 0.000 0.981 73 S CB -0.502 62.724 63.200 0.044 0.000 0.818 73 S HN 0.476 nan 8.310 nan 0.000 0.472 74 D N 1.195 121.611 120.400 0.027 0.000 2.097 74 D HA -0.115 4.524 4.640 -0.003 0.000 0.195 74 D C 1.889 178.198 176.300 0.015 0.000 0.989 74 D CA 1.212 55.224 54.000 0.019 0.000 0.827 74 D CB -0.402 40.409 40.800 0.018 0.000 0.966 74 D HN 0.344 nan 8.370 nan 0.000 0.456 75 L N 0.305 121.539 121.223 0.018 0.000 2.093 75 L HA 0.098 4.437 4.340 -0.003 0.000 0.208 75 L C 2.132 179.011 176.870 0.014 0.000 1.085 75 L CA 1.924 56.772 54.840 0.014 0.000 0.755 75 L CB -0.965 41.105 42.059 0.018 0.000 0.904 75 L HN 0.116 nan 8.230 nan 0.000 0.435 76 A N -0.526 122.304 122.820 0.017 0.000 1.972 76 A HA -0.236 4.083 4.320 -0.003 0.000 0.219 76 A C 2.542 180.128 177.584 0.002 0.000 1.169 76 A CA 1.736 53.780 52.037 0.011 0.000 0.635 76 A CB -0.606 18.401 19.000 0.012 0.000 0.810 76 A HN 0.504 nan 8.150 nan 0.000 0.446 77 R N -0.896 119.607 120.500 0.005 0.000 2.115 77 R HA 0.004 4.343 4.340 -0.003 0.000 0.226 77 R C 2.234 178.534 176.300 0.001 0.000 1.100 77 R CA 1.201 57.302 56.100 0.002 0.000 0.980 77 R CB -0.085 30.219 30.300 0.007 0.000 0.875 77 R HN 0.502 nan 8.270 nan 0.000 0.445 78 R N -0.426 120.075 120.500 0.003 0.000 2.123 78 R HA 0.087 4.425 4.340 -0.003 0.000 0.209 78 R C 0.259 176.560 176.300 0.001 0.000 1.078 78 R CA -0.225 55.876 56.100 0.001 0.000 1.028 78 R CB -0.131 30.170 30.300 0.002 0.000 0.939 78 R HN 0.033 nan 8.270 nan 0.000 0.463 79 L N 2.424 123.648 121.223 0.002 0.000 2.540 79 L HA 0.005 4.344 4.340 -0.003 0.000 0.276 79 L C -0.357 176.514 176.870 0.001 0.000 1.212 79 L CA 0.920 55.762 54.840 0.003 0.000 0.893 79 L CB 0.306 42.370 42.059 0.008 0.000 1.138 79 L HN -0.006 nan 8.230 nan 0.000 0.491 80 R N 5.512 126.013 120.500 0.001 0.000 2.711 80 R HA 0.395 4.733 4.340 -0.003 0.000 0.284 80 R C -1.746 174.554 176.300 0.000 0.000 0.968 80 R CA -1.601 54.498 56.100 -0.001 0.000 0.924 80 R CB 0.993 31.291 30.300 -0.002 0.000 1.162 80 R HN 0.416 nan 8.270 nan 0.000 0.465 81 P HA -0.263 nan 4.420 nan 0.000 0.216 81 P C 0.695 177.996 177.300 0.001 0.000 1.150 81 P CA 1.342 64.442 63.100 0.000 0.000 0.843 81 P CB 0.165 31.863 31.700 -0.003 0.000 0.787 82 E N 0.705 120.905 120.200 -0.000 0.000 2.338 82 E HA -0.184 4.165 4.350 -0.003 0.000 0.197 82 E C 1.059 177.659 176.600 0.000 0.000 1.007 82 E CA 0.915 57.315 56.400 -0.000 0.000 0.849 82 E CB -0.654 29.046 29.700 -0.001 0.000 0.774 82 E HN 0.370 nan 8.360 nan 0.000 0.506 83 E N 0.803 121.003 120.200 0.001 0.000 2.489 83 E HA 0.098 4.446 4.350 -0.003 0.000 0.193 83 E C -0.182 176.420 176.600 0.003 0.000 1.057 83 E CA -0.067 56.334 56.400 0.001 0.000 0.866 83 E CB 0.891 30.592 29.700 0.001 0.000 0.916 83 E HN 0.012 nan 8.360 nan 0.000 0.500 84 V N 2.096 122.013 119.914 0.004 0.000 2.435 84 V HA 0.147 4.266 4.120 -0.003 0.000 0.290 84 V C -0.216 175.882 176.094 0.006 0.000 1.030 84 V CA -0.672 61.633 62.300 0.007 0.000 0.881 84 V CB 1.722 33.551 31.823 0.011 0.000 0.983 84 V HN 0.095 nan 8.190 nan 0.000 0.445 85 Q N 3.710 123.514 119.800 0.006 0.000 2.607 85 Q HA 0.614 4.952 4.340 -0.003 0.000 0.247 85 Q C 0.389 176.392 176.000 0.006 0.000 1.033 85 Q CA 0.386 56.192 55.803 0.004 0.000 0.769 85 Q CB 1.600 30.337 28.738 -0.001 0.000 1.169 85 Q HN 1.110 nan 8.270 nan 0.000 0.508 86 G N 1.789 110.596 108.800 0.010 0.000 2.204 86 G HA2 -0.051 3.907 3.960 -0.003 0.000 0.153 86 G HA3 -0.051 3.907 3.960 -0.003 0.000 0.153 86 G C -1.250 173.665 174.900 0.024 0.000 1.295 86 G CA -0.809 44.300 45.100 0.015 0.000 1.257 86 G HN 0.377 nan 8.290 nan 0.000 0.495 87 R N -0.772 119.747 120.500 0.031 0.000 2.535 87 R HA 0.584 4.923 4.340 -0.003 0.000 0.274 87 R C -1.788 174.543 176.300 0.052 0.000 1.090 87 R CA -0.523 55.605 56.100 0.047 0.000 0.930 87 R CB 2.104 32.439 30.300 0.059 0.000 1.223 87 R HN 0.690 nan 8.270 nan 0.000 0.441 88 V N 6.182 126.131 119.914 0.058 0.000 2.409 88 V HA 0.491 4.609 4.120 -0.003 0.000 0.291 88 V C -0.129 176.016 176.094 0.085 0.000 1.020 88 V CA -0.622 61.716 62.300 0.063 0.000 0.848 88 V CB 1.609 33.461 31.823 0.049 0.000 0.990 88 V HN 0.619 nan 8.190 nan 0.000 0.430 89 I N 5.765 126.393 120.570 0.097 0.000 2.362 89 I HA 0.534 4.702 4.170 -0.003 0.000 0.289 89 I C -0.308 175.869 176.117 0.100 0.000 0.994 89 I CA -0.265 61.112 61.300 0.129 0.000 1.158 89 I CB 1.627 39.711 38.000 0.140 0.000 1.315 89 I HN 0.462 nan 8.210 nan 0.000 0.451 90 M N 7.585 127.243 119.600 0.096 0.000 2.093 90 M HA 0.413 4.892 4.480 -0.003 0.000 0.297 90 M C -1.328 175.015 176.300 0.073 0.000 0.938 90 M CA -0.475 54.869 55.300 0.072 0.000 0.920 90 M CB 1.869 34.502 32.600 0.054 0.000 1.517 90 M HN 0.339 nan 8.290 nan 0.000 0.427 91 L N 6.312 127.574 121.223 0.065 0.000 2.408 91 L HA 0.386 4.724 4.340 -0.003 0.000 0.257 91 L C -1.665 175.232 176.870 0.044 0.000 1.053 91 L CA -0.994 53.884 54.840 0.064 0.000 0.922 91 L CB 0.952 43.050 42.059 0.065 0.000 1.261 91 L HN 0.379 nan 8.230 nan 0.000 0.458 92 P HA 0.006 nan 4.420 nan 0.000 0.229 92 P C 0.311 177.639 177.300 0.046 0.000 1.160 92 P CA 0.509 63.637 63.100 0.046 0.000 0.777 92 P CB 0.692 32.424 31.700 0.053 0.000 0.814 93 A N -0.406 122.449 122.820 0.059 0.000 3.266 93 A HA 0.389 4.707 4.320 -0.003 0.000 0.310 93 A C 0.923 178.554 177.584 0.077 0.000 1.066 93 A CA -0.338 51.741 52.037 0.070 0.000 0.839 93 A CB 0.037 19.092 19.000 0.091 0.000 1.192 93 A HN -0.176 nan 8.150 nan 0.000 0.496 94 V N 0.664 120.607 119.914 0.048 0.000 2.283 94 V HA -0.086 4.032 4.120 -0.003 0.000 0.243 94 V C 1.445 177.600 176.094 0.102 0.000 1.039 94 V CA 1.891 64.227 62.300 0.059 0.000 1.016 94 V CB -0.308 31.512 31.823 -0.004 0.000 0.650 94 V HN 0.777 nan 8.190 nan 0.000 0.449 95 N N 0.720 119.479 118.700 0.097 0.000 3.298 95 N HA 0.105 4.843 4.740 -0.003 0.000 0.292 95 N C 1.080 176.667 175.510 0.129 0.000 1.271 95 N CA -0.039 53.097 53.050 0.144 0.000 1.184 95 N CB 0.375 38.940 38.487 0.129 0.000 1.452 95 N HN 0.126 nan 8.380 nan 0.000 0.534 96 M N 1.020 120.700 119.600 0.133 0.000 2.082 96 M HA -0.102 4.376 4.480 -0.003 0.000 0.258 96 M C -0.743 175.578 176.300 0.035 0.000 1.069 96 M CA 1.526 56.877 55.300 0.086 0.000 1.102 96 M CB -1.867 30.784 32.600 0.085 0.000 1.336 96 M HN 0.233 nan 8.290 nan 0.000 0.404 97 P HA -0.060 nan 4.420 nan 0.000 0.217 97 P C 1.156 178.447 177.300 -0.014 0.000 1.150 97 P CA 1.876 64.928 63.100 -0.080 0.000 0.832 97 P CB -0.211 31.347 31.700 -0.236 0.000 0.787 98 A N -0.980 121.861 122.820 0.035 0.000 2.014 98 A HA -0.088 4.230 4.320 -0.003 0.000 0.218 98 A C 2.175 179.806 177.584 0.080 0.000 1.163 98 A CA 0.915 52.989 52.037 0.062 0.000 0.652 98 A CB -1.465 17.597 19.000 0.104 0.000 0.808 98 A HN 0.095 nan 8.150 nan 0.000 0.449 99 I N -0.437 120.185 120.570 0.086 0.000 2.179 99 I HA -0.332 3.836 4.170 -0.003 0.000 0.242 99 I C 2.775 178.949 176.117 0.094 0.000 1.088 99 I CA 1.569 62.933 61.300 0.107 0.000 1.357 99 I CB -0.407 37.654 38.000 0.101 0.000 1.051 99 I HN 0.442 nan 8.210 nan 0.000 0.409 100 Q N 0.271 120.105 119.800 0.056 0.000 2.084 100 Q HA -0.189 4.149 4.340 -0.003 0.000 0.202 100 Q C 2.237 178.259 176.000 0.038 0.000 0.978 100 Q CA 2.075 57.900 55.803 0.036 0.000 0.844 100 Q CB -0.193 28.548 28.738 0.005 0.000 0.898 100 Q HN 0.577 nan 8.270 nan 0.000 0.426 101 S N -0.053 115.666 115.700 0.033 0.000 2.562 101 S HA -0.053 4.415 4.470 -0.003 0.000 0.221 101 S C 0.390 175.022 174.600 0.054 0.000 0.975 101 S CA 0.560 58.776 58.200 0.027 0.000 0.918 101 S CB 0.207 63.410 63.200 0.005 0.000 0.772 101 S HN 0.370 nan 8.310 nan 0.000 0.531 102 D N 1.487 121.949 120.400 0.102 0.000 2.723 102 D HA -0.141 4.498 4.640 -0.003 0.000 0.236 102 D C -0.068 176.310 176.300 0.131 0.000 1.138 102 D CA 1.340 55.447 54.000 0.179 0.000 0.676 102 D CB -1.576 39.361 40.800 0.228 0.000 1.069 102 D HN 0.779 nan 8.370 nan 0.000 0.430 103 T N -3.933 110.667 114.554 0.077 0.000 2.916 103 T HA 0.551 4.899 4.350 -0.003 0.000 0.292 103 T C 1.030 175.765 174.700 0.059 0.000 1.064 103 T CA -0.569 61.544 62.100 0.020 0.000 1.011 103 T CB 2.117 70.973 68.868 -0.020 0.000 1.152 103 T HN 0.114 nan 8.240 nan 0.000 0.510 104 R N 0.068 120.580 120.500 0.021 0.000 2.062 104 R HA 0.151 4.489 4.340 -0.003 0.000 0.231 104 R C 0.510 176.856 176.300 0.076 0.000 1.136 104 R CA 0.730 56.826 56.100 -0.006 0.000 0.948 104 R CB -0.316 29.894 30.300 -0.149 0.000 0.845 104 R HN 0.648 nan 8.270 nan 0.000 0.430 105 L N 0.816 122.063 121.223 0.039 0.000 2.399 105 L HA 0.172 4.511 4.340 -0.003 0.000 0.266 105 L C 0.433 177.344 176.870 0.068 0.000 1.114 105 L CA -0.443 54.436 54.840 0.066 0.000 0.804 105 L CB 1.398 43.474 42.059 0.030 0.000 1.146 105 L HN 0.087 nan 8.230 nan 0.000 0.451 106 S N 2.264 118.012 115.700 0.080 0.000 2.505 106 S HA 0.208 4.676 4.470 -0.003 0.000 0.276 106 S C -1.364 173.247 174.600 0.018 0.000 1.274 106 S CA -1.245 56.992 58.200 0.062 0.000 1.053 106 S CB 0.770 64.027 63.200 0.095 0.000 0.919 106 S HN 0.444 nan 8.310 nan 0.000 0.490 107 P HA 0.038 nan 4.420 nan 0.000 0.245 107 P C 1.157 178.426 177.300 -0.051 0.000 1.212 107 P CA 0.261 63.343 63.100 -0.030 0.000 0.774 107 P CB 0.125 31.801 31.700 -0.040 0.000 0.999 108 V N 1.812 121.684 119.914 -0.070 0.000 2.379 108 V HA -0.102 4.017 4.120 -0.003 0.000 0.243 108 V C 1.760 177.841 176.094 -0.020 0.000 1.035 108 V CA 2.481 64.727 62.300 -0.091 0.000 1.035 108 V CB -0.751 30.946 31.823 -0.211 0.000 0.673 108 V HN 0.255 nan 8.190 nan 0.000 0.457 109 D N -1.698 118.715 120.400 0.022 0.000 2.527 109 D HA 0.219 4.857 4.640 -0.003 0.000 0.224 109 D C 1.434 177.754 176.300 0.034 0.000 1.217 109 D CA 0.610 54.632 54.000 0.037 0.000 0.819 109 D CB 0.295 41.138 40.800 0.070 0.000 1.061 109 D HN 0.393 nan 8.370 nan 0.000 0.515 110 G N 0.842 109.660 108.800 0.030 0.000 2.175 110 G HA2 -0.324 3.634 3.960 -0.003 0.000 0.265 110 G HA3 -0.324 3.634 3.960 -0.003 0.000 0.265 110 G C 0.199 175.125 174.900 0.044 0.000 0.979 110 G CA 0.043 45.160 45.100 0.028 0.000 0.663 110 G HN 0.318 nan 8.290 nan 0.000 0.533 111 R N 0.616 121.153 120.500 0.061 0.000 2.490 111 R HA 0.339 4.678 4.340 -0.003 0.000 0.278 111 R C -0.264 176.098 176.300 0.103 0.000 1.069 111 R CA -0.863 55.281 56.100 0.074 0.000 1.080 111 R CB 0.554 30.895 30.300 0.069 0.000 1.030 111 R HN 0.261 nan 8.270 nan 0.000 0.491 112 D N 2.842 123.313 120.400 0.117 0.000 2.352 112 D HA 0.004 4.642 4.640 -0.003 0.000 0.245 112 D C 1.221 177.646 176.300 0.207 0.000 1.224 112 D CA -0.095 54.017 54.000 0.186 0.000 0.879 112 D CB 0.535 41.441 40.800 0.176 0.000 1.057 112 D HN 0.516 nan 8.370 nan 0.000 0.491 113 I N 3.988 124.689 120.570 0.218 0.000 2.423 113 I HA -0.267 3.901 4.170 -0.003 0.000 0.254 113 I C 1.179 177.420 176.117 0.207 0.000 1.151 113 I CA 0.838 62.215 61.300 0.128 0.000 1.421 113 I CB 0.146 38.204 38.000 0.096 0.000 1.079 113 I HN 0.209 nan 8.210 nan 0.000 0.431 114 N N 0.900 119.813 118.700 0.354 0.000 2.370 114 N HA 0.019 4.757 4.740 -0.003 0.000 0.198 114 N C 0.614 176.343 175.510 0.366 0.000 1.156 114 N CA 0.294 53.613 53.050 0.448 0.000 0.839 114 N CB 0.067 38.771 38.487 0.362 0.000 0.989 114 N HN 0.215 nan 8.380 nan 0.000 0.468 115 R N -1.244 119.419 120.500 0.272 0.000 2.543 115 R HA 0.296 4.634 4.340 -0.003 0.000 0.323 115 R C 0.321 176.713 176.300 0.154 0.000 1.002 115 R CA -0.040 56.180 56.100 0.200 0.000 1.106 115 R CB -0.741 29.649 30.300 0.150 0.000 1.280 115 R HN 0.178 nan 8.270 nan 0.000 0.549 116 C N 0.046 119.426 119.300 0.133 0.000 3.228 116 C HA 0.393 4.851 4.460 -0.003 0.000 0.290 116 C C 0.621 175.578 174.990 -0.055 0.000 1.301 116 C CA -0.606 58.410 59.018 -0.005 0.000 1.703 116 C CB -0.722 26.952 27.740 -0.110 0.000 2.141 116 C HN 0.138 nan 8.230 nan 0.000 0.656 117 F N 2.787 122.803 119.950 0.109 0.000 2.410 117 F HA 0.281 4.806 4.527 -0.003 0.000 0.334 117 F C -0.657 175.192 175.800 0.081 0.000 1.134 117 F CA -1.633 56.435 58.000 0.113 0.000 1.227 117 F CB 0.287 39.373 39.000 0.144 0.000 1.194 117 F HN 0.020 nan 8.300 nan 0.000 0.571 118 P HA 0.134 nan 4.420 nan 0.000 0.237 118 P C 0.331 177.742 177.300 0.186 0.000 1.178 118 P CA 0.978 64.259 63.100 0.301 0.000 0.766 118 P CB 0.047 31.867 31.700 0.199 0.000 0.876 119 G N 0.432 109.278 108.800 0.078 0.000 2.712 119 G HA2 -0.077 3.881 3.960 -0.003 0.000 0.683 119 G HA3 -0.077 3.881 3.960 -0.003 0.000 0.683 119 G C -1.766 173.163 174.900 0.049 0.000 1.320 119 G CA -0.340 44.767 45.100 0.013 0.000 0.847 119 G HN 0.369 nan 8.290 nan 0.000 0.553 120 D N 0.075 120.465 120.400 -0.016 0.000 2.686 120 D HA 0.568 5.206 4.640 -0.003 0.000 0.249 120 D C -1.045 175.153 176.300 -0.170 0.000 1.260 120 D CA -1.805 52.141 54.000 -0.091 0.000 0.910 120 D CB 2.134 42.900 40.800 -0.056 0.000 1.323 120 D HN 0.107 nan 8.370 nan 0.000 0.561 121 P HA -0.023 nan 4.420 nan 0.000 0.230 121 P C 0.518 177.723 177.300 -0.158 0.000 1.158 121 P CA 0.542 63.429 63.100 -0.355 0.000 0.769 121 P CB 0.394 31.733 31.700 -0.602 0.000 0.807 122 R N -0.730 119.693 120.500 -0.128 0.000 2.432 122 R HA 0.314 4.653 4.340 -0.003 0.000 0.260 122 R C 1.423 177.691 176.300 -0.052 0.000 0.935 122 R CA -0.106 55.950 56.100 -0.073 0.000 1.080 122 R CB 0.471 30.734 30.300 -0.061 0.000 1.155 122 R HN 0.152 nan 8.270 nan 0.000 0.531 123 G N 0.574 109.340 108.800 -0.058 0.000 2.543 123 G HA2 0.162 4.120 3.960 -0.003 0.000 0.267 123 G HA3 0.162 4.120 3.960 -0.003 0.000 0.267 123 G C 0.179 175.066 174.900 -0.022 0.000 1.406 123 G CA -0.336 44.742 45.100 -0.035 0.000 1.048 123 G HN 0.144 nan 8.290 nan 0.000 0.548 124 T N -2.686 111.866 114.554 -0.002 0.000 2.726 124 T HA 0.159 4.507 4.350 -0.003 0.000 0.294 124 T C 1.241 175.969 174.700 0.048 0.000 1.013 124 T CA 0.049 62.170 62.100 0.036 0.000 0.996 124 T CB 0.577 69.475 68.868 0.048 0.000 1.016 124 T HN 0.319 nan 8.240 nan 0.000 0.529 125 F N 1.090 121.026 119.950 -0.023 0.000 2.091 125 F HA -0.138 4.387 4.527 -0.003 0.000 0.299 125 F C 2.679 178.466 175.800 -0.021 0.000 1.103 125 F CA 2.289 60.276 58.000 -0.022 0.000 1.228 125 F CB -0.738 38.250 39.000 -0.020 0.000 0.984 125 F HN 0.592 nan 8.300 nan 0.000 0.477 126 S N -0.175 115.607 115.700 0.136 0.000 2.383 126 S HA -0.209 4.260 4.470 -0.003 0.000 0.227 126 S C 1.810 176.336 174.600 -0.123 0.000 1.026 126 S CA 1.329 59.553 58.200 0.040 0.000 0.981 126 S CB -0.381 62.879 63.200 0.100 0.000 0.818 126 S HN 0.537 nan 8.310 nan 0.000 0.472 127 Q N 0.595 120.339 119.800 -0.094 0.000 2.084 127 Q HA -0.056 4.283 4.340 -0.003 0.000 0.202 127 Q C 2.246 178.174 176.000 -0.120 0.000 0.978 127 Q CA 1.330 57.065 55.803 -0.113 0.000 0.844 127 Q CB -0.303 28.399 28.738 -0.060 0.000 0.898 127 Q HN 0.592 nan 8.270 nan 0.000 0.426 128 M N 0.361 119.871 119.600 -0.149 0.000 2.200 128 M HA -0.119 4.360 4.480 -0.003 0.000 0.265 128 M C 1.939 178.164 176.300 -0.125 0.000 1.066 128 M CA 1.106 56.330 55.300 -0.127 0.000 1.127 128 M CB 0.043 32.532 32.600 -0.185 0.000 1.379 128 M HN 0.272 nan 8.290 nan 0.000 0.420 129 L N 1.292 122.329 121.223 -0.311 0.000 2.056 129 L HA 0.032 4.370 4.340 -0.003 0.000 0.207 129 L C 2.540 179.360 176.870 -0.084 0.000 1.078 129 L CA 2.160 56.862 54.840 -0.231 0.000 0.749 129 L CB -1.102 40.733 42.059 -0.372 0.000 0.901 129 L HN 0.357 nan 8.230 nan 0.000 0.433 130 A N -1.263 121.403 122.820 -0.257 0.000 1.902 130 A HA -0.294 4.025 4.320 -0.003 0.000 0.217 130 A C 2.416 179.944 177.584 -0.094 0.000 1.181 130 A CA 1.759 53.458 52.037 -0.564 0.000 0.623 130 A CB -1.152 17.142 19.000 -1.176 0.000 0.818 130 A HN 0.744 nan 8.150 nan 0.000 0.443 131 H N -1.628 117.395 119.070 -0.078 0.000 2.321 131 H HA -0.189 4.365 4.556 -0.003 0.000 0.300 131 H C 1.972 177.368 175.328 0.113 0.000 1.087 131 H CA 2.088 58.161 56.048 0.041 0.000 1.319 131 H CB -0.448 29.324 29.762 0.016 0.000 1.379 131 H HN 0.476 nan 8.280 nan 0.000 0.501 132 F N 1.279 121.181 119.950 -0.079 0.000 2.126 132 F HA -0.190 4.335 4.527 -0.003 0.000 0.299 132 F C 2.376 178.133 175.800 -0.071 0.000 1.096 132 F CA 1.274 59.213 58.000 -0.101 0.000 1.255 132 F CB -0.580 38.406 39.000 -0.025 0.000 0.997 132 F HN 0.099 nan 8.300 nan 0.000 0.479 133 L N 0.043 121.291 121.223 0.041 0.000 2.056 133 L HA -0.182 4.157 4.340 -0.003 0.000 0.207 133 L C 2.152 179.068 176.870 0.077 0.000 1.078 133 L CA 1.944 56.790 54.840 0.011 0.000 0.749 133 L CB -0.699 41.460 42.059 0.165 0.000 0.901 133 L HN 0.185 nan 8.230 nan 0.000 0.433 134 D N -1.238 119.275 120.400 0.189 0.000 2.137 134 D HA -0.128 4.511 4.640 -0.003 0.000 0.202 134 D C 2.098 178.353 176.300 -0.075 0.000 0.970 134 D CA 1.175 55.262 54.000 0.146 0.000 0.837 134 D CB 0.239 41.196 40.800 0.261 0.000 0.981 134 D HN 0.052 nan 8.370 nan 0.000 0.475 135 S N -1.213 114.339 115.700 -0.247 0.000 2.458 135 S HA 0.056 4.524 4.470 -0.003 0.000 0.223 135 S C 1.773 176.196 174.600 -0.294 0.000 1.019 135 S CA 0.271 58.292 58.200 -0.299 0.000 0.937 135 S CB 0.648 63.526 63.200 -0.538 0.000 0.788 135 S HN 0.158 nan 8.310 nan 0.000 0.511 136 V N 0.841 120.502 119.914 -0.421 0.000 2.806 136 V HA 0.165 4.283 4.120 -0.003 0.000 0.239 136 V C 1.793 177.572 176.094 -0.527 0.000 1.113 136 V CA 0.467 62.480 62.300 -0.478 0.000 1.137 136 V CB -0.168 31.236 31.823 -0.698 0.000 0.865 136 V HN 0.317 nan 8.190 nan 0.000 0.482 137 I N -0.133 120.090 120.570 -0.578 0.000 2.385 137 I HA -0.013 4.155 4.170 -0.003 0.000 0.244 137 I C 2.318 178.283 176.117 -0.253 0.000 1.089 137 I CA 1.197 62.217 61.300 -0.466 0.000 1.410 137 I CB -0.952 36.819 38.000 -0.381 0.000 1.117 137 I HN 0.286 nan 8.210 nan 0.000 0.429 138 L N 2.582 123.732 121.223 -0.121 0.000 2.043 138 L HA -0.107 4.231 4.340 -0.003 0.000 0.212 138 L C -0.675 176.138 176.870 -0.094 0.000 1.075 138 L CA 2.366 57.185 54.840 -0.035 0.000 0.752 138 L CB -1.993 40.085 42.059 0.031 0.000 0.891 138 L HN 0.079 nan 8.230 nan 0.000 0.432 139 P HA -0.135 nan 4.420 nan 0.000 0.223 139 P C 1.795 179.033 177.300 -0.103 0.000 1.144 139 P CA 1.411 64.447 63.100 -0.107 0.000 0.783 139 P CB -0.134 31.501 31.700 -0.109 0.000 0.771 140 M N -1.548 117.971 119.600 -0.134 0.000 2.557 140 M HA 0.029 4.507 4.480 -0.003 0.000 0.259 140 M C 0.838 177.098 176.300 -0.067 0.000 1.086 140 M CA 0.240 55.472 55.300 -0.114 0.000 1.096 140 M CB -0.213 32.278 32.600 -0.182 0.000 1.424 140 M HN -0.149 nan 8.290 nan 0.000 0.488 141 A N 0.198 122.983 122.820 -0.059 0.000 2.304 141 A HA 0.210 4.528 4.320 -0.003 0.000 0.301 141 A C 0.259 177.826 177.584 -0.029 0.000 1.132 141 A CA -0.652 51.367 52.037 -0.030 0.000 0.819 141 A CB 0.499 19.489 19.000 -0.016 0.000 1.094 141 A HN 0.216 nan 8.150 nan 0.000 0.492 142 D N 0.360 120.752 120.400 -0.013 0.000 2.324 142 D HA 0.155 4.794 4.640 -0.003 0.000 0.212 142 D C 0.147 176.444 176.300 -0.006 0.000 0.984 142 D CA 1.031 55.024 54.000 -0.012 0.000 0.885 142 D CB 0.521 41.319 40.800 -0.004 0.000 0.996 142 D HN 0.521 nan 8.370 nan 0.000 0.505 143 I N -0.148 120.428 120.570 0.009 0.000 2.802 143 I HA 0.225 4.393 4.170 -0.003 0.000 0.298 143 I C -1.595 174.540 176.117 0.029 0.000 1.176 143 I CA -0.554 60.758 61.300 0.019 0.000 1.025 143 I CB 2.345 40.375 38.000 0.050 0.000 1.243 143 I HN -0.254 nan 8.210 nan 0.000 0.424 144 S N 5.880 121.593 115.700 0.021 0.000 2.502 144 S HA 0.711 5.180 4.470 -0.003 0.000 0.304 144 S C -1.359 173.284 174.600 0.073 0.000 1.097 144 S CA -0.458 57.777 58.200 0.059 0.000 1.045 144 S CB 1.609 64.832 63.200 0.039 0.000 1.019 144 S HN 0.397 nan 8.310 nan 0.000 0.481 145 V N 4.402 124.385 119.914 0.115 0.000 2.334 145 V HA 0.416 4.534 4.120 -0.003 0.000 0.281 145 V C -0.590 175.595 176.094 0.153 0.000 1.016 145 V CA -0.750 61.621 62.300 0.118 0.000 0.832 145 V CB 1.221 33.142 31.823 0.163 0.000 0.999 145 V HN 0.922 nan 8.190 nan 0.000 0.439 146 D N 5.436 125.941 120.400 0.175 0.000 2.373 146 D HA 0.441 5.079 4.640 -0.003 0.000 0.227 146 D C -0.172 176.260 176.300 0.220 0.000 1.091 146 D CA -0.273 53.867 54.000 0.233 0.000 0.840 146 D CB 1.040 42.090 40.800 0.417 0.000 1.060 146 D HN 0.427 nan 8.370 nan 0.000 0.502 147 M N 3.942 123.587 119.600 0.074 0.000 2.084 147 M HA 0.273 4.751 4.480 -0.003 0.000 0.351 147 M C -0.111 176.118 176.300 -0.117 0.000 1.240 147 M CA -0.259 55.072 55.300 0.050 0.000 1.083 147 M CB 1.086 33.726 32.600 0.066 0.000 1.593 147 M HN 0.328 nan 8.290 nan 0.000 0.463 148 H N 0.693 119.804 119.070 0.068 0.000 2.864 148 H HA 0.712 5.266 4.556 -0.003 0.000 0.354 148 H C -0.257 175.094 175.328 0.038 0.000 1.208 148 H CA -0.421 55.672 56.048 0.075 0.000 1.191 148 H CB 2.353 32.189 29.762 0.123 0.000 1.889 148 H HN 0.689 nan 8.280 nan 0.000 0.574 149 T N -3.103 111.531 114.554 0.132 0.000 2.681 149 T HA 0.513 4.862 4.350 -0.003 0.000 0.296 149 T C 0.511 175.183 174.700 -0.046 0.000 1.157 149 T CA -0.288 61.805 62.100 -0.013 0.000 1.025 149 T CB 1.170 69.987 68.868 -0.084 0.000 1.441 149 T HN 0.524 nan 8.240 nan 0.000 0.504 150 A N -0.323 122.360 122.820 -0.229 0.000 2.238 150 A HA 0.622 4.940 4.320 -0.003 0.000 0.208 150 A C 1.762 179.275 177.584 -0.118 0.000 1.177 150 A CA 1.056 52.962 52.037 -0.217 0.000 0.804 150 A CB -1.730 16.964 19.000 -0.509 0.000 0.823 150 A HN 2.129 nan 8.150 nan 0.000 0.482 151 G N -0.094 108.619 108.800 -0.145 0.000 2.622 151 G HA2 -0.406 3.552 3.960 -0.003 0.000 0.307 151 G HA3 -0.406 3.552 3.960 -0.003 0.000 0.307 151 G C 0.545 175.321 174.900 -0.206 0.000 1.226 151 G CA 0.960 45.955 45.100 -0.175 0.000 0.997 151 G HN 0.683 nan 8.290 nan 0.000 0.551 152 H N 0.826 119.850 119.070 -0.076 0.000 2.539 152 H HA 0.404 4.959 4.556 -0.003 0.000 0.267 152 H C 2.723 177.991 175.328 -0.100 0.000 0.982 152 H CA 1.137 57.160 56.048 -0.042 0.000 1.146 152 H CB 0.365 30.105 29.762 -0.036 0.000 1.382 152 H HN 0.271 nan 8.280 nan 0.000 0.577 153 S N -0.300 115.337 115.700 -0.105 0.000 2.395 153 S HA 0.051 4.520 4.470 -0.003 0.000 0.225 153 S C -0.396 173.712 174.600 -0.820 0.000 1.027 153 S CA 0.805 58.745 58.200 -0.434 0.000 0.965 153 S CB 0.251 63.204 63.200 -0.412 0.000 0.812 153 S HN 0.268 nan 8.310 nan 0.000 0.482 154 Y N -0.283 120.001 120.300 -0.028 0.000 2.725 154 Y HA 0.489 5.038 4.550 -0.003 0.000 0.333 154 Y C -0.770 174.945 175.900 -0.308 0.000 1.242 154 Y CA -1.831 56.201 58.100 -0.114 0.000 1.059 154 Y CB 0.581 38.856 38.460 -0.309 0.000 1.306 154 Y HN -0.164 nan 8.280 nan 0.000 0.454 155 D N 0.258 120.437 120.400 -0.369 0.000 2.332 155 D HA 0.640 5.278 4.640 -0.003 0.000 0.252 155 D C -1.002 174.862 176.300 -0.727 0.000 1.050 155 D CA -0.200 53.328 54.000 -0.786 0.000 0.970 155 D CB 1.523 41.383 40.800 -1.566 0.000 1.141 155 D HN 0.518 nan 8.370 nan 0.000 0.485 156 S N -0.232 115.047 115.700 -0.701 0.000 2.541 156 S HA 0.441 4.909 4.470 -0.003 0.000 0.280 156 S C -0.385 174.025 174.600 -0.316 0.000 1.112 156 S CA -0.922 56.864 58.200 -0.690 0.000 0.925 156 S CB 1.496 64.081 63.200 -1.025 0.000 1.067 156 S HN 0.297 nan 8.310 nan 0.000 0.479 157 T N 3.274 117.767 114.554 -0.102 0.000 2.851 157 T HA 0.420 4.769 4.350 -0.003 0.000 0.298 157 T C -2.640 172.141 174.700 0.136 0.000 0.977 157 T CA -1.365 60.759 62.100 0.041 0.000 1.126 157 T CB -0.220 68.720 68.868 0.121 0.000 0.916 157 T HN 0.469 nan 8.240 nan 0.000 0.529 158 P HA 0.155 nan 4.420 nan 0.000 0.261 158 P C -1.017 176.404 177.300 0.202 0.000 1.183 158 P CA 0.167 63.347 63.100 0.133 0.000 0.761 158 P CB 0.295 32.056 31.700 0.103 0.000 0.785 159 S N 0.732 116.555 115.700 0.203 0.000 2.595 159 S HA 0.671 5.139 4.470 -0.003 0.000 0.270 159 S C -0.581 174.063 174.600 0.074 0.000 1.145 159 S CA -0.863 57.451 58.200 0.191 0.000 0.825 159 S CB 1.028 64.427 63.200 0.332 0.000 1.107 159 S HN 0.426 nan 8.310 nan 0.000 0.461 160 T N -0.723 113.807 114.554 -0.040 0.000 2.936 160 T HA 0.845 5.194 4.350 -0.003 0.000 0.282 160 T C -0.490 174.183 174.700 -0.045 0.000 1.003 160 T CA -0.679 61.318 62.100 -0.171 0.000 1.005 160 T CB 0.724 69.392 68.868 -0.332 0.000 1.097 160 T HN 1.132 nan 8.240 nan 0.000 0.532 161 N N -0.657 118.027 118.700 -0.026 0.000 2.610 161 N HA 0.702 5.440 4.740 -0.003 0.000 0.264 161 N C -1.200 174.329 175.510 0.032 0.000 1.348 161 N CA -1.158 51.926 53.050 0.056 0.000 0.819 161 N CB 1.809 40.414 38.487 0.196 0.000 1.521 161 N HN 1.063 nan 8.380 nan 0.000 0.497 162 M N -2.245 117.384 119.600 0.048 0.000 2.562 162 M HA 0.447 4.926 4.480 -0.003 0.000 0.281 162 M C -1.685 174.485 176.300 -0.216 0.000 1.195 162 M CA -0.884 54.334 55.300 -0.138 0.000 0.888 162 M CB 1.603 34.135 32.600 -0.113 0.000 1.731 162 M HN 0.588 nan 8.290 nan 0.000 0.493 163 H N 0.003 118.971 119.070 -0.169 0.000 2.603 163 H HA 0.324 4.879 4.556 -0.002 0.000 0.370 163 H C -1.450 173.842 175.328 -0.061 0.000 1.225 163 H CA -0.096 55.817 56.048 -0.226 0.000 1.410 163 H CB 0.685 30.290 29.762 -0.262 0.000 1.495 163 H HN 0.601 nan 8.280 nan 0.000 0.602 164 Y N 1.497 121.815 120.300 0.029 0.000 2.402 164 Y HA 0.186 4.734 4.550 -0.003 0.000 0.333 164 Y C -0.877 175.024 175.900 0.002 0.000 1.076 164 Y CA -0.371 57.743 58.100 0.024 0.000 1.299 164 Y CB 0.107 38.586 38.460 0.031 0.000 1.197 164 Y HN 0.342 nan 8.280 nan 0.000 0.517 165 L N 7.193 128.170 121.223 -0.410 0.000 2.282 165 L HA 0.430 4.769 4.340 -0.003 0.000 0.288 165 L C 1.166 177.796 176.870 -0.399 0.000 1.033 165 L CA -0.390 54.278 54.840 -0.286 0.000 0.807 165 L CB 1.522 43.451 42.059 -0.218 0.000 1.209 165 L HN 0.875 nan 8.230 nan 0.000 0.423 166 A N 1.778 124.504 122.820 -0.157 0.000 1.978 166 A HA -0.169 4.149 4.320 -0.003 0.000 0.220 166 A C 0.996 178.516 177.584 -0.106 0.000 1.170 166 A CA 1.084 53.079 52.037 -0.070 0.000 0.636 166 A CB -0.311 18.688 19.000 -0.002 0.000 0.810 166 A HN 0.790 nan 8.150 nan 0.000 0.448 167 D N -0.529 119.798 120.400 -0.120 0.000 2.344 167 D HA 0.227 4.866 4.640 -0.003 0.000 0.253 167 D C -1.820 174.404 176.300 -0.126 0.000 1.255 167 D CA -2.072 51.869 54.000 -0.098 0.000 0.894 167 D CB 1.103 41.855 40.800 -0.081 0.000 1.067 167 D HN 0.056 nan 8.370 nan 0.000 0.492 168 P HA -0.032 nan 4.420 nan 0.000 0.219 168 P C 0.866 178.120 177.300 -0.076 0.000 1.150 168 P CA 0.918 63.962 63.100 -0.093 0.000 0.814 168 P CB 0.273 31.944 31.700 -0.049 0.000 0.787 169 A N -0.674 122.110 122.820 -0.060 0.000 1.930 169 A HA -0.097 4.222 4.320 -0.003 0.000 0.215 169 A C 2.040 179.591 177.584 -0.055 0.000 1.176 169 A CA 1.010 53.018 52.037 -0.047 0.000 0.632 169 A CB -1.489 17.490 19.000 -0.036 0.000 0.819 169 A HN 0.137 nan 8.150 nan 0.000 0.445 170 L N -0.182 120.999 121.223 -0.070 0.000 2.093 170 L HA -0.002 4.337 4.340 -0.003 0.000 0.208 170 L C 2.327 179.138 176.870 -0.097 0.000 1.085 170 L CA 2.025 56.820 54.840 -0.075 0.000 0.755 170 L CB -0.632 41.378 42.059 -0.081 0.000 0.904 170 L HN 0.444 nan 8.230 nan 0.000 0.435 171 R N -0.711 119.710 120.500 -0.132 0.000 2.066 171 R HA -0.120 4.218 4.340 -0.003 0.000 0.232 171 R C 2.205 178.425 176.300 -0.133 0.000 1.131 171 R CA 1.362 57.358 56.100 -0.172 0.000 0.955 171 R CB -0.352 29.803 30.300 -0.242 0.000 0.851 171 R HN 0.473 nan 8.270 nan 0.000 0.432 172 A N 0.774 123.538 122.820 -0.093 0.000 1.902 172 A HA -0.188 4.130 4.320 -0.003 0.000 0.217 172 A C 2.189 179.747 177.584 -0.044 0.000 1.181 172 A CA 1.486 53.485 52.037 -0.064 0.000 0.623 172 A CB -0.542 18.437 19.000 -0.035 0.000 0.818 172 A HN 0.351 nan 8.150 nan 0.000 0.443 173 R N -0.990 119.490 120.500 -0.034 0.000 2.075 173 R HA -0.099 4.239 4.340 -0.003 0.000 0.232 173 R C 2.149 178.447 176.300 -0.003 0.000 1.126 173 R CA 1.915 58.016 56.100 0.002 0.000 0.963 173 R CB -0.383 29.916 30.300 -0.003 0.000 0.858 173 R HN 0.560 nan 8.270 nan 0.000 0.435 174 T N 1.254 115.778 114.554 -0.050 0.000 2.812 174 T HA -0.056 4.293 4.350 -0.003 0.000 0.264 174 T C 1.828 176.476 174.700 -0.088 0.000 1.042 174 T CA 0.927 62.987 62.100 -0.067 0.000 1.140 174 T CB -0.133 68.679 68.868 -0.092 0.000 0.870 174 T HN 0.143 nan 8.240 nan 0.000 0.445 175 L N 0.964 122.110 121.223 -0.129 0.000 2.043 175 L HA -0.172 4.166 4.340 -0.003 0.000 0.212 175 L C 3.016 179.855 176.870 -0.053 0.000 1.075 175 L CA 1.376 56.116 54.840 -0.166 0.000 0.752 175 L CB -0.649 41.227 42.059 -0.304 0.000 0.891 175 L HN 0.273 nan 8.230 nan 0.000 0.432 176 A N -0.398 122.394 122.820 -0.046 0.000 1.930 176 A HA -0.079 4.239 4.320 -0.003 0.000 0.217 176 A C 2.494 179.945 177.584 -0.222 0.000 1.175 176 A CA 1.513 53.525 52.037 -0.041 0.000 0.627 176 A CB -0.553 18.482 19.000 0.058 0.000 0.815 176 A HN 0.403 nan 8.150 nan 0.000 0.443 177 A N -0.117 122.581 122.820 -0.204 0.000 1.929 177 A HA 0.258 4.577 4.320 -0.003 0.000 0.216 177 A C 2.481 179.975 177.584 -0.149 0.000 1.176 177 A CA 1.723 53.570 52.037 -0.317 0.000 0.628 177 A CB -0.957 18.001 19.000 -0.069 0.000 0.816 177 A HN 0.976 nan 8.150 nan 0.000 0.444 178 A N 0.114 122.895 122.820 -0.064 0.000 1.883 178 A HA -0.230 4.088 4.320 -0.003 0.000 0.217 178 A C 1.911 179.506 177.584 0.018 0.000 1.186 178 A CA 1.834 53.866 52.037 -0.009 0.000 0.624 178 A CB -0.613 18.393 19.000 0.009 0.000 0.822 178 A HN 0.639 nan 8.150 nan 0.000 0.444 179 E N -0.403 119.794 120.200 -0.004 0.000 2.058 179 E HA -0.133 4.215 4.350 -0.003 0.000 0.194 179 E C 2.369 178.941 176.600 -0.046 0.000 0.997 179 E CA 1.021 57.399 56.400 -0.036 0.000 0.801 179 E CB -0.322 29.376 29.700 -0.003 0.000 0.746 179 E HN 0.627 nan 8.360 nan 0.000 0.450 180 A N 1.054 123.806 122.820 -0.115 0.000 1.883 180 A HA -0.213 4.105 4.320 -0.003 0.000 0.217 180 A C 2.011 179.589 177.584 -0.010 0.000 1.186 180 A CA 1.261 53.238 52.037 -0.101 0.000 0.624 180 A CB -0.902 17.931 19.000 -0.278 0.000 0.822 180 A HN 0.358 nan 8.150 nan 0.000 0.444 181 F N 0.696 120.583 119.950 -0.106 0.000 2.091 181 F HA 0.004 4.529 4.527 -0.002 0.000 0.299 181 F C 1.631 177.403 175.800 -0.046 0.000 1.103 181 F CA 2.054 60.023 58.000 -0.053 0.000 1.228 181 F CB -0.299 38.679 39.000 -0.037 0.000 0.984 181 F HN 0.498 nan 8.300 nan 0.000 0.477 182 G N 0.410 109.326 108.800 0.194 0.000 2.248 182 G HA2 -0.066 3.892 3.960 -0.003 0.000 0.263 182 G HA3 -0.066 3.892 3.960 -0.003 0.000 0.263 182 G C 0.048 175.012 174.900 0.105 0.000 1.082 182 G CA 0.001 45.139 45.100 0.063 0.000 0.863 182 G HN 0.865 nan 8.290 nan 0.000 0.495 183 A N -0.042 122.924 122.820 0.243 0.000 2.304 183 A HA 0.829 5.147 4.320 -0.003 0.000 0.271 183 A C -0.125 177.464 177.584 0.008 0.000 1.091 183 A CA -0.716 51.428 52.037 0.179 0.000 0.812 183 A CB 0.745 19.892 19.000 0.245 0.000 1.056 183 A HN 0.097 nan 8.150 nan 0.000 0.489 184 P HA -0.096 nan 4.420 nan 0.000 0.216 184 P C -0.177 176.833 177.300 -0.482 0.000 1.150 184 P CA 1.580 64.535 63.100 -0.242 0.000 0.843 184 P CB -0.034 31.546 31.700 -0.201 0.000 0.787 185 H N -2.884 116.167 119.070 -0.031 0.000 2.768 185 H HA 0.500 5.054 4.556 -0.003 0.000 0.371 185 H C -0.433 174.832 175.328 -0.106 0.000 1.151 185 H CA -0.827 55.169 56.048 -0.087 0.000 1.165 185 H CB 1.033 30.741 29.762 -0.091 0.000 1.722 185 H HN -0.214 nan 8.280 nan 0.000 0.543 186 N N 1.539 120.227 118.700 -0.020 0.000 2.372 186 N HA 0.377 5.116 4.740 -0.003 0.000 0.285 186 N C -1.766 173.688 175.510 -0.094 0.000 1.008 186 N CA -0.566 52.457 53.050 -0.045 0.000 0.880 186 N CB 1.328 39.827 38.487 0.019 0.000 1.239 186 N HN 0.301 nan 8.380 nan 0.000 0.484 187 V N 3.495 123.282 119.914 -0.212 0.000 2.357 187 V HA 0.400 4.518 4.120 -0.003 0.000 0.284 187 V C -0.181 175.842 176.094 -0.118 0.000 1.018 187 V CA -0.896 61.181 62.300 -0.372 0.000 0.841 187 V CB 1.342 32.503 31.823 -1.105 0.000 0.991 187 V HN 0.447 nan 8.190 nan 0.000 0.437 188 V N 6.895 126.799 119.914 -0.016 0.000 2.432 188 V HA 0.643 4.762 4.120 -0.003 0.000 0.275 188 V C -0.210 176.028 176.094 0.240 0.000 1.043 188 V CA -0.177 62.202 62.300 0.132 0.000 0.925 188 V CB 0.631 32.558 31.823 0.173 0.000 0.985 188 V HN 0.840 nan 8.190 nan 0.000 0.466 196 S N 0.406 116.173 115.700 0.111 0.000 2.846 196 S HA 0.333 4.802 4.470 -0.003 0.000 0.249 196 S C 0.759 175.539 174.600 0.301 0.000 1.028 196 S CA 0.522 58.838 58.200 0.193 0.000 1.043 196 S CB 0.213 63.513 63.200 0.168 0.000 0.990 196 S HN 0.756 nan 8.310 nan 0.000 0.564 197 T N -1.079 113.593 114.554 0.197 0.000 2.849 197 T HA 0.476 4.825 4.350 -0.003 0.000 0.284 197 T C 0.688 175.329 174.700 -0.098 0.000 1.004 197 T CA -0.648 61.556 62.100 0.174 0.000 1.021 197 T CB 0.365 69.307 68.868 0.123 0.000 1.013 197 T HN 0.050 nan 8.240 nan 0.000 0.527 198 F N 1.806 121.404 119.950 -0.587 0.000 2.134 198 F HA -0.091 4.435 4.527 -0.002 0.000 0.299 198 F C 2.692 178.234 175.800 -0.430 0.000 1.097 198 F CA 2.328 59.701 58.000 -1.046 0.000 1.264 198 F CB -1.150 37.347 39.000 -0.838 0.000 1.001 198 F HN 0.855 nan 8.300 nan 0.000 0.479 199 T N -1.929 112.467 114.554 -0.263 0.000 2.759 199 T HA -0.227 4.121 4.350 -0.003 0.000 0.269 199 T C 2.282 176.846 174.700 -0.227 0.000 1.042 199 T CA 1.633 63.574 62.100 -0.265 0.000 1.140 199 T CB -1.307 67.504 68.868 -0.094 0.000 0.864 199 T HN 0.421 nan 8.240 nan 0.000 0.455 200 S N 0.530 116.156 115.700 -0.124 0.000 2.419 200 S HA -0.111 4.357 4.470 -0.003 0.000 0.233 200 S C 2.265 176.773 174.600 -0.152 0.000 1.016 200 S CA 0.849 58.997 58.200 -0.086 0.000 0.974 200 S CB -1.380 61.797 63.200 -0.038 0.000 0.786 200 S HN 0.686 nan 8.310 nan 0.000 0.492 201 C N 1.169 120.314 119.300 -0.257 0.000 2.453 201 C HA 0.046 4.505 4.460 -0.003 0.000 0.277 201 C C 2.792 177.590 174.990 -0.320 0.000 1.262 201 C CA 0.654 59.515 59.018 -0.262 0.000 1.718 201 C CB -1.375 26.175 27.740 -0.316 0.000 2.031 201 C HN 0.545 nan 8.230 nan 0.000 0.480 202 V N 0.892 120.503 119.914 -0.505 0.000 2.332 202 V HA -0.269 3.849 4.120 -0.003 0.000 0.248 202 V C 2.306 178.263 176.094 -0.227 0.000 1.055 202 V CA 2.200 64.255 62.300 -0.407 0.000 1.038 202 V CB -0.808 30.731 31.823 -0.475 0.000 0.651 202 V HN 0.597 nan 8.190 nan 0.000 0.450 203 E N -0.028 120.059 120.200 -0.187 0.000 2.047 203 E HA -0.204 4.144 4.350 -0.003 0.000 0.191 203 E C 2.629 179.169 176.600 -0.100 0.000 0.987 203 E CA 1.635 57.967 56.400 -0.114 0.000 0.799 203 E CB -0.318 29.344 29.700 -0.063 0.000 0.752 203 E HN 0.621 nan 8.360 nan 0.000 0.449 204 R N 1.353 121.792 120.500 -0.102 0.000 2.105 204 R HA -0.097 4.241 4.340 -0.003 0.000 0.239 204 R C 1.991 178.247 176.300 -0.074 0.000 1.135 204 R CA 1.934 57.988 56.100 -0.077 0.000 0.967 204 R CB -1.221 29.041 30.300 -0.064 0.000 0.861 204 R HN 0.108 nan 8.270 nan 0.000 0.442 205 R N -0.855 119.589 120.500 -0.093 0.000 2.323 205 R HA 0.132 4.471 4.340 -0.003 0.000 0.198 205 R C 1.165 177.419 176.300 -0.077 0.000 0.988 205 R CA 0.496 56.546 56.100 -0.083 0.000 1.041 205 R CB 0.142 30.382 30.300 -0.099 0.000 0.926 205 R HN 0.659 nan 8.270 nan 0.000 0.476 206 G N 1.576 110.329 108.800 -0.079 0.000 2.198 206 G HA2 -0.287 3.672 3.960 -0.003 0.000 0.260 206 G HA3 -0.287 3.672 3.960 -0.003 0.000 0.260 206 G C 0.103 174.962 174.900 -0.069 0.000 1.025 206 G CA 0.038 45.097 45.100 -0.069 0.000 0.769 206 G HN 0.257 nan 8.290 nan 0.000 0.507 207 I N 0.211 120.731 120.570 -0.084 0.000 2.440 207 I HA 0.308 4.476 4.170 -0.003 0.000 0.294 207 I C 1.168 177.240 176.117 -0.076 0.000 0.995 207 I CA -1.068 60.185 61.300 -0.077 0.000 1.306 207 I CB 1.640 39.582 38.000 -0.097 0.000 1.407 207 I HN -0.102 nan 8.210 nan 0.000 0.501 208 V N 4.934 124.817 119.914 -0.051 0.000 2.493 208 V HA -0.004 4.114 4.120 -0.003 0.000 0.292 208 V C 0.477 176.538 176.094 -0.054 0.000 1.016 208 V CA 0.424 62.698 62.300 -0.044 0.000 1.097 208 V CB 0.670 32.486 31.823 -0.011 0.000 0.947 208 V HN 0.781 nan 8.190 nan 0.000 0.479 209 S N 6.769 122.424 115.700 -0.074 0.000 2.552 209 S HA 0.698 5.166 4.470 -0.003 0.000 0.314 209 S C -0.987 173.565 174.600 -0.080 0.000 1.099 209 S CA -0.724 57.423 58.200 -0.088 0.000 1.070 209 S CB 0.689 63.808 63.200 -0.135 0.000 0.998 209 S HN 0.568 nan 8.310 nan 0.000 0.474 210 L N 4.091 125.282 121.223 -0.053 0.000 2.334 210 L HA 0.739 5.077 4.340 -0.003 0.000 0.276 210 L C 0.861 177.707 176.870 -0.040 0.000 1.014 210 L CA -0.841 53.956 54.840 -0.071 0.000 0.815 210 L CB 1.981 43.984 42.059 -0.092 0.000 1.268 210 L HN 0.806 nan 8.230 nan 0.000 0.428 211 G N 0.260 109.038 108.800 -0.038 0.000 2.509 211 G HA2 0.679 4.637 3.960 -0.003 0.000 0.328 211 G HA3 0.679 4.637 3.960 -0.003 0.000 0.328 211 G C -0.702 174.180 174.900 -0.031 0.000 1.194 211 G CA -0.276 44.848 45.100 0.041 0.000 0.967 211 G HN 0.527 nan 8.290 nan 0.000 0.488 212 T N -1.804 112.782 114.554 0.052 0.000 2.907 212 T HA 0.676 5.024 4.350 -0.003 0.000 0.292 212 T C -1.234 173.556 174.700 0.150 0.000 1.043 212 T CA -0.828 61.282 62.100 0.017 0.000 1.003 212 T CB 2.592 71.433 68.868 -0.046 0.000 1.084 212 T HN 0.276 nan 8.240 nan 0.000 0.483 213 E N 2.469 122.766 120.200 0.162 0.000 2.267 213 E HA 0.347 4.696 4.350 -0.003 0.000 0.248 213 E C -0.428 176.215 176.600 0.072 0.000 0.899 213 E CA -0.380 56.098 56.400 0.129 0.000 0.764 213 E CB 1.550 31.361 29.700 0.185 0.000 1.227 213 E HN 0.658 nan 8.360 nan 0.000 0.421 214 L N 1.460 122.704 121.223 0.034 0.000 3.110 214 L HA 0.438 4.776 4.340 -0.003 0.000 0.266 214 L C 0.818 177.674 176.870 -0.024 0.000 1.257 214 L CA -0.238 54.625 54.840 0.038 0.000 1.038 214 L CB 0.359 42.473 42.059 0.091 0.000 1.395 214 L HN 0.682 nan 8.230 nan 0.000 0.566 215 G N -0.867 107.862 108.800 -0.118 0.000 2.240 215 G HA2 0.354 4.312 3.960 -0.003 0.000 0.199 215 G HA3 0.354 4.312 3.960 -0.003 0.000 0.199 215 G C -0.298 174.454 174.900 -0.247 0.000 1.342 215 G CA -0.022 44.975 45.100 -0.172 0.000 1.145 215 G HN 0.478 nan 8.290 nan 0.000 0.477 216 G N -3.823 104.876 108.800 -0.170 0.000 2.347 216 G HA2 0.428 4.387 3.960 -0.003 0.000 0.224 216 G HA3 0.428 4.387 3.960 -0.003 0.000 0.224 216 G C -0.097 174.811 174.900 0.014 0.000 1.318 216 G CA 0.699 45.700 45.100 -0.165 0.000 1.016 216 G HN 2.191 nan 8.290 nan 0.000 0.469 217 W N 0.380 121.591 121.300 -0.148 0.000 4.551 217 W HA -0.105 4.553 4.660 -0.003 0.000 0.343 217 W C 1.889 178.324 176.519 -0.139 0.000 1.269 217 W CA 2.661 59.938 57.345 -0.113 0.000 0.799 217 W CB -1.698 27.714 29.460 -0.080 0.000 2.352 217 W HN 2.693 nan 8.180 nan 0.000 1.462 218 G N -0.405 108.331 108.800 -0.107 0.000 2.189 218 G HA2 -0.329 3.629 3.960 -0.003 0.000 0.267 218 G HA3 -0.329 3.629 3.960 -0.003 0.000 0.267 218 G C 0.462 175.407 174.900 0.075 0.000 0.975 218 G CA 1.341 46.236 45.100 -0.341 0.000 0.644 218 G HN 0.722 nan 8.290 nan 0.000 0.537 219 R N -1.231 119.373 120.500 0.172 0.000 2.943 219 R HA 0.821 5.159 4.340 -0.003 0.000 0.246 219 R C -0.498 175.949 176.300 0.246 0.000 1.201 219 R CA -0.967 55.240 56.100 0.179 0.000 1.056 219 R CB 0.895 31.269 30.300 0.122 0.000 1.243 219 R HN 0.302 nan 8.270 nan 0.000 0.498 220 V N 1.925 121.903 119.914 0.108 0.000 2.383 220 V HA 0.291 4.410 4.120 -0.003 0.000 0.275 220 V C -0.418 175.722 176.094 0.076 0.000 1.036 220 V CA -0.783 61.580 62.300 0.106 0.000 0.889 220 V CB 1.055 32.872 31.823 -0.009 0.000 0.985 220 V HN 0.735 nan 8.190 nan 0.000 0.459 221 N N 4.674 123.420 118.700 0.077 0.000 2.420 221 N HA 0.307 5.045 4.740 -0.003 0.000 0.249 221 N C 0.925 176.457 175.510 0.037 0.000 1.033 221 N CA -0.199 52.876 53.050 0.042 0.000 0.944 221 N CB 1.342 39.836 38.487 0.011 0.000 1.113 221 N HN 0.610 nan 8.380 nan 0.000 0.502 222 I N 2.124 122.711 120.570 0.028 0.000 2.208 222 I HA -0.227 3.942 4.170 -0.003 0.000 0.245 222 I C 1.943 178.075 176.117 0.023 0.000 1.097 222 I CA 0.966 62.280 61.300 0.023 0.000 1.363 222 I CB 0.094 38.105 38.000 0.018 0.000 1.051 222 I HN 0.534 nan 8.210 nan 0.000 0.413 223 E N 0.774 120.987 120.200 0.022 0.000 2.106 223 E HA -0.129 4.220 4.350 -0.003 0.000 0.192 223 E C 2.264 178.886 176.600 0.036 0.000 0.984 223 E CA 1.262 57.676 56.400 0.024 0.000 0.806 223 E CB -0.394 29.318 29.700 0.020 0.000 0.750 223 E HN 0.555 nan 8.360 nan 0.000 0.458 224 G N 0.911 109.734 108.800 0.039 0.000 2.418 224 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.217 224 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.217 224 G C 1.826 176.769 174.900 0.072 0.000 1.158 224 G CA 0.894 46.029 45.100 0.059 0.000 0.771 224 G HN 0.180 nan 8.290 nan 0.000 0.545 225 V N 0.496 120.444 119.914 0.057 0.000 2.358 225 V HA -0.125 3.993 4.120 -0.003 0.000 0.246 225 V C 2.766 178.881 176.094 0.036 0.000 1.047 225 V CA 2.061 64.392 62.300 0.053 0.000 1.035 225 V CB -0.441 31.408 31.823 0.042 0.000 0.658 225 V HN 0.393 nan 8.190 nan 0.000 0.452 226 R N -0.071 120.444 120.500 0.025 0.000 2.073 226 R HA -0.119 4.220 4.340 -0.003 0.000 0.234 226 R C 2.272 178.568 176.300 -0.006 0.000 1.134 226 R CA 1.837 57.940 56.100 0.005 0.000 0.952 226 R CB -0.296 30.006 30.300 0.004 0.000 0.850 226 R HN 0.451 nan 8.270 nan 0.000 0.433 227 I N 0.044 120.627 120.570 0.021 0.000 2.315 227 I HA -0.148 4.020 4.170 -0.003 0.000 0.248 227 I C 2.438 178.555 176.117 -0.000 0.000 1.117 227 I CA 1.387 62.703 61.300 0.026 0.000 1.404 227 I CB -0.447 37.613 38.000 0.099 0.000 1.071 227 I HN 0.402 nan 8.210 nan 0.000 0.419 228 G N 0.657 109.513 108.800 0.093 0.000 2.404 228 G HA2 -0.205 3.754 3.960 -0.003 0.000 0.215 228 G HA3 -0.205 3.754 3.960 -0.003 0.000 0.215 228 G C 1.729 176.615 174.900 -0.024 0.000 1.174 228 G CA 0.482 45.666 45.100 0.140 0.000 0.780 228 G HN 0.269 nan 8.290 nan 0.000 0.537 229 K N -0.126 120.259 120.400 -0.026 0.000 2.009 229 K HA -0.083 4.235 4.320 -0.003 0.000 0.210 229 K C 2.589 179.116 176.600 -0.122 0.000 1.049 229 K CA 1.173 57.431 56.287 -0.049 0.000 0.929 229 K CB -0.195 32.290 32.500 -0.025 0.000 0.714 229 K HN 0.158 nan 8.250 nan 0.000 0.440 230 R N 0.457 120.865 120.500 -0.154 0.000 2.081 230 R HA -0.129 4.209 4.340 -0.003 0.000 0.235 230 R C 2.317 178.391 176.300 -0.376 0.000 1.131 230 R CA 1.701 57.681 56.100 -0.201 0.000 0.960 230 R CB -0.443 29.762 30.300 -0.159 0.000 0.856 230 R HN 0.320 nan 8.270 nan 0.000 0.436 231 G N 1.655 110.023 108.800 -0.720 0.000 2.422 231 G HA2 -0.230 3.729 3.960 -0.003 0.000 0.218 231 G HA3 -0.230 3.729 3.960 -0.003 0.000 0.218 231 G C 1.500 175.860 174.900 -0.899 0.000 1.146 231 G CA 0.970 45.118 45.100 -1.587 0.000 0.769 231 G HN 0.529 nan 8.290 nan 0.000 0.547 232 I N -1.806 118.511 120.570 -0.423 0.000 2.353 232 I HA 0.060 4.229 4.170 -0.003 0.000 0.248 232 I C 2.513 178.591 176.117 -0.064 0.000 1.119 232 I CA 0.682 61.931 61.300 -0.085 0.000 1.417 232 I CB -0.360 37.662 38.000 0.037 0.000 1.078 232 I HN 0.052 nan 8.210 nan 0.000 0.421 233 L N 1.403 122.566 121.223 -0.099 0.000 1.994 233 L HA -0.196 4.142 4.340 -0.003 0.000 0.208 233 L C 2.548 179.386 176.870 -0.053 0.000 1.071 233 L CA 1.612 56.416 54.840 -0.061 0.000 0.745 233 L CB -0.973 41.046 42.059 -0.066 0.000 0.892 233 L HN 0.321 nan 8.230 nan 0.000 0.431 234 N N -0.280 118.357 118.700 -0.104 0.000 2.094 234 N HA -0.177 4.562 4.740 -0.003 0.000 0.191 234 N C 1.803 177.321 175.510 0.012 0.000 1.023 234 N CA 1.206 54.215 53.050 -0.067 0.000 0.857 234 N CB -0.596 37.808 38.487 -0.137 0.000 1.013 234 N HN 0.090 nan 8.380 nan 0.000 0.426 235 V N 1.316 121.240 119.914 0.017 0.000 2.343 235 V HA -0.142 3.977 4.120 -0.003 0.000 0.247 235 V C 2.293 178.463 176.094 0.127 0.000 1.051 235 V CA 1.089 63.459 62.300 0.116 0.000 1.036 235 V CB -0.388 31.535 31.823 0.166 0.000 0.654 235 V HN 0.272 nan 8.190 nan 0.000 0.451 236 L N -0.640 120.625 121.223 0.071 0.000 2.083 236 L HA -0.200 4.138 4.340 -0.003 0.000 0.209 236 L C 2.565 179.465 176.870 0.049 0.000 1.083 236 L CA 1.685 56.558 54.840 0.056 0.000 0.752 236 L CB -0.618 41.460 42.059 0.032 0.000 0.899 236 L HN 0.314 nan 8.230 nan 0.000 0.433 237 K N -0.828 119.601 120.400 0.048 0.000 2.026 237 K HA -0.240 4.079 4.320 -0.003 0.000 0.208 237 K C 2.122 178.761 176.600 0.065 0.000 1.048 237 K CA 1.582 57.894 56.287 0.041 0.000 0.929 237 K CB -0.369 32.149 32.500 0.029 0.000 0.713 237 K HN 0.236 nan 8.250 nan 0.000 0.439 238 H N 0.579 119.652 119.070 0.005 0.000 2.390 238 H HA -0.061 4.493 4.556 -0.003 0.000 0.298 238 H C 1.598 176.933 175.328 0.012 0.000 1.106 238 H CA 1.713 57.767 56.048 0.011 0.000 1.297 238 H CB 0.149 29.925 29.762 0.024 0.000 1.375 238 H HN 0.026 nan 8.280 nan 0.000 0.509 239 M N -0.514 119.075 119.600 -0.018 0.000 2.561 239 M HA 0.191 4.669 4.480 -0.003 0.000 0.238 239 M C 1.339 177.594 176.300 -0.076 0.000 1.131 239 M CA 0.958 56.204 55.300 -0.090 0.000 1.046 239 M CB -0.312 32.299 32.600 0.018 0.000 1.532 239 M HN 0.621 nan 8.290 nan 0.000 0.497 240 G N 0.365 109.135 108.800 -0.051 0.000 2.147 240 G HA2 -0.198 3.760 3.960 -0.003 0.000 0.244 240 G HA3 -0.198 3.760 3.960 -0.003 0.000 0.244 240 G C 0.732 175.623 174.900 -0.015 0.000 1.005 240 G CA 0.331 45.410 45.100 -0.035 0.000 0.713 240 G HN 0.344 nan 8.290 nan 0.000 0.515 241 V N 0.215 120.128 119.914 -0.002 0.000 2.725 241 V HA 0.304 4.422 4.120 -0.003 0.000 0.247 241 V C 1.543 177.641 176.094 0.006 0.000 1.058 241 V CA 1.846 64.149 62.300 0.006 0.000 1.080 241 V CB -0.228 31.605 31.823 0.017 0.000 0.713 241 V HN 0.799 nan 8.190 nan 0.000 0.465 242 I N -2.436 118.138 120.570 0.007 0.000 3.002 242 I HA 0.615 4.784 4.170 -0.003 0.000 0.310 242 I C -0.600 175.518 176.117 0.001 0.000 1.087 242 I CA -1.023 60.280 61.300 0.004 0.000 1.017 242 I CB 2.179 40.182 38.000 0.005 0.000 1.226 242 I HN -0.064 nan 8.210 nan 0.000 0.443 243 E N 2.040 122.240 120.200 -0.001 0.000 2.373 243 E HA 0.561 4.909 4.350 -0.003 0.000 0.267 243 E C 0.173 176.772 176.600 -0.002 0.000 1.032 243 E CA 0.481 56.880 56.400 -0.002 0.000 0.889 243 E CB 0.945 30.643 29.700 -0.003 0.000 0.984 243 E HN 1.048 nan 8.360 nan 0.000 0.425 244 G N 1.297 110.097 108.800 -0.001 0.000 2.353 244 G HA2 0.029 3.987 3.960 -0.003 0.000 0.615 244 G HA3 0.029 3.987 3.960 -0.003 0.000 0.615 244 G C -0.704 174.199 174.900 0.005 0.000 1.280 244 G CA -0.495 44.605 45.100 -0.000 0.000 1.000 244 G HN 0.694 nan 8.290 nan 0.000 0.516 245 T N -0.857 113.700 114.554 0.005 0.000 2.887 245 T HA 0.774 5.122 4.350 -0.003 0.000 0.288 245 T C -2.779 171.926 174.700 0.008 0.000 1.021 245 T CA -1.324 60.784 62.100 0.014 0.000 1.000 245 T CB 2.107 70.982 68.868 0.012 0.000 1.034 245 T HN 0.491 nan 8.240 nan 0.000 0.467 246 P HA 0.225 nan 4.420 nan 0.000 0.265 246 P C -0.677 176.611 177.300 -0.019 0.000 1.187 246 P CA 0.053 63.151 63.100 -0.004 0.000 0.766 246 P CB 0.319 32.024 31.700 0.007 0.000 0.820 247 E N 1.503 121.679 120.200 -0.039 0.000 2.109 247 E HA 0.289 4.637 4.350 -0.003 0.000 0.278 247 E C 0.130 176.699 176.600 -0.051 0.000 0.954 247 E CA -0.276 56.100 56.400 -0.040 0.000 0.779 247 E CB 0.126 29.802 29.700 -0.041 0.000 1.093 247 E HN 0.426 nan 8.360 nan 0.000 0.401 248 T N 1.091 115.621 114.554 -0.041 0.000 3.111 248 T HA 0.484 4.833 4.350 -0.003 0.000 0.284 248 T C 0.656 175.330 174.700 -0.044 0.000 0.983 248 T CA 0.064 62.137 62.100 -0.044 0.000 0.900 248 T CB 0.251 69.095 68.868 -0.040 0.000 1.132 248 T HN 0.430 nan 8.240 nan 0.000 0.531 249 A N 2.238 125.036 122.820 -0.037 0.000 2.540 249 A HA 0.486 4.804 4.320 -0.003 0.000 0.239 249 A C 0.277 177.839 177.584 -0.037 0.000 1.061 249 A CA -0.063 51.953 52.037 -0.034 0.000 0.758 249 A CB 0.190 19.175 19.000 -0.026 0.000 0.991 249 A HN 0.444 nan 8.150 nan 0.000 0.502 250 Q N 0.797 120.573 119.800 -0.039 0.000 2.257 250 Q HA 0.294 4.632 4.340 -0.003 0.000 0.262 250 Q C 1.087 177.071 176.000 -0.027 0.000 0.997 250 Q CA -0.683 55.095 55.803 -0.041 0.000 0.873 250 Q CB 1.459 30.159 28.738 -0.063 0.000 1.312 250 Q HN 0.889 nan 8.270 nan 0.000 0.450 251 R N 1.291 121.780 120.500 -0.018 0.000 2.091 251 R HA -0.130 4.209 4.340 -0.003 0.000 0.238 251 R C 1.526 177.822 176.300 -0.006 0.000 1.136 251 R CA 1.855 57.950 56.100 -0.008 0.000 0.959 251 R CB -0.444 29.857 30.300 0.001 0.000 0.856 251 R HN 0.810 nan 8.270 nan 0.000 0.437 252 G N -1.892 106.902 108.800 -0.010 0.000 2.848 252 G HA2 0.161 4.119 3.960 -0.003 0.000 0.208 252 G HA3 0.161 4.119 3.960 -0.003 0.000 0.208 252 G C 0.813 175.708 174.900 -0.009 0.000 1.152 252 G CA 0.559 45.657 45.100 -0.004 0.000 0.789 252 G HN 0.611 nan 8.290 nan 0.000 0.531 253 G N -0.728 108.062 108.800 -0.015 0.000 2.376 253 G HA2 0.121 4.079 3.960 -0.003 0.000 0.208 253 G HA3 0.121 4.079 3.960 -0.003 0.000 0.208 253 G C 0.799 175.684 174.900 -0.024 0.000 1.032 253 G CA 0.230 45.320 45.100 -0.016 0.000 0.641 253 G HN 1.358 nan 8.290 nan 0.000 0.503 254 A N 0.880 123.680 122.820 -0.034 0.000 2.555 254 A HA 0.654 4.972 4.320 -0.003 0.000 0.233 254 A C 1.852 179.410 177.584 -0.044 0.000 1.060 254 A CA 1.231 53.242 52.037 -0.043 0.000 0.759 254 A CB 0.333 19.293 19.000 -0.066 0.000 0.995 254 A HN 1.939 nan 8.150 nan 0.000 0.506 255 A N 1.752 124.548 122.820 -0.040 0.000 1.968 255 A HA 0.428 4.746 4.320 -0.003 0.000 0.217 255 A C 1.287 178.844 177.584 -0.046 0.000 1.169 255 A CA 1.924 53.939 52.037 -0.035 0.000 0.638 255 A CB -0.492 18.492 19.000 -0.026 0.000 0.812 255 A HN 2.021 nan 8.150 nan 0.000 0.446 256 G N -2.655 106.106 108.800 -0.065 0.000 2.650 256 G HA2 0.450 4.409 3.960 -0.003 0.000 0.310 256 G HA3 0.450 4.409 3.960 -0.003 0.000 0.310 256 G C -0.882 173.938 174.900 -0.133 0.000 1.270 256 G CA 0.084 45.133 45.100 -0.085 0.000 0.810 256 G HN -0.011 nan 8.290 nan 0.000 0.493 257 T N 0.703 115.156 114.554 -0.168 0.000 2.919 257 T HA 0.397 4.745 4.350 -0.003 0.000 0.302 257 T C 0.373 174.870 174.700 -0.338 0.000 1.031 257 T CA 0.229 62.179 62.100 -0.250 0.000 1.127 257 T CB 0.731 69.441 68.868 -0.263 0.000 0.952 257 T HN 0.506 nan 8.240 nan 0.000 0.540 258 R N 2.232 122.539 120.500 -0.322 0.000 2.338 258 R HA 0.210 4.549 4.340 -0.003 0.000 0.317 258 R C -0.507 175.692 176.300 -0.168 0.000 0.968 258 R CA -0.672 55.295 56.100 -0.221 0.000 0.849 258 R CB 0.432 30.659 30.300 -0.121 0.000 1.128 258 R HN 0.693 nan 8.270 nan 0.000 0.448 259 H N 5.247 124.311 119.070 -0.010 0.000 2.548 259 H HA 0.304 4.859 4.556 -0.002 0.000 0.331 259 H C 0.255 175.611 175.328 0.047 0.000 1.093 259 H CA 0.090 56.105 56.048 -0.056 0.000 1.367 259 H CB 1.199 30.838 29.762 -0.204 0.000 1.455 259 H HN 0.404 nan 8.280 nan 0.000 0.519 260 M N 2.653 122.325 119.600 0.120 0.000 2.744 260 M HA 0.503 4.981 4.480 -0.003 0.000 0.283 260 M C -0.146 176.183 176.300 0.048 0.000 1.275 260 M CA -0.808 54.525 55.300 0.056 0.000 0.796 260 M CB 2.361 34.899 32.600 -0.103 0.000 1.739 260 M HN 0.656 nan 8.290 nan 0.000 0.454 261 M N -0.171 119.416 119.600 -0.022 0.000 2.603 261 M HA 0.797 5.275 4.480 -0.003 0.000 0.275 261 M C -1.943 174.305 176.300 -0.088 0.000 1.226 261 M CA -0.911 54.390 55.300 0.001 0.000 0.870 261 M CB 2.419 35.098 32.600 0.133 0.000 1.716 261 M HN 0.238 nan 8.290 nan 0.000 0.482 262 V N 1.475 121.363 119.914 -0.043 0.000 2.443 262 V HA 0.833 4.951 4.120 -0.003 0.000 0.293 262 V C 0.359 176.500 176.094 0.078 0.000 1.021 262 V CA 0.251 62.538 62.300 -0.023 0.000 0.848 262 V CB 1.076 32.878 31.823 -0.036 0.000 0.998 262 V HN 1.100 nan 8.190 nan 0.000 0.424 263 R N 2.298 122.829 120.500 0.051 0.000 2.612 263 R HA 0.689 5.027 4.340 -0.003 0.000 0.260 263 R C 0.482 176.827 176.300 0.076 0.000 0.943 263 R CA 0.895 57.028 56.100 0.056 0.000 1.036 263 R CB -0.108 30.181 30.300 -0.019 0.000 1.520 263 R HN 0.853 nan 8.270 nan 0.000 0.563 264 E N -0.107 120.146 120.200 0.088 0.000 2.202 264 E HA 0.742 5.090 4.350 -0.003 0.000 0.272 264 E C 1.064 177.775 176.600 0.184 0.000 0.951 264 E CA -0.115 56.338 56.400 0.089 0.000 0.813 264 E CB 1.536 31.260 29.700 0.041 0.000 1.151 264 E HN 0.784 nan 8.360 nan 0.000 0.398 265 A N 0.976 123.878 122.820 0.137 0.000 2.024 265 A HA -0.130 4.189 4.320 -0.003 0.000 0.220 265 A C 1.506 179.214 177.584 0.207 0.000 1.164 265 A CA 1.935 54.066 52.037 0.157 0.000 0.643 265 A CB -0.223 18.805 19.000 0.046 0.000 0.806 265 A HN 0.686 nan 8.150 nan 0.000 0.451 266 D N -0.175 120.301 120.400 0.126 0.000 2.310 266 D HA 0.037 4.675 4.640 -0.003 0.000 0.212 266 D C 2.004 178.358 176.300 0.090 0.000 0.965 266 D CA 1.028 55.083 54.000 0.093 0.000 0.879 266 D CB -0.182 40.648 40.800 0.051 0.000 0.921 266 D HN 0.445 nan 8.370 nan 0.000 0.510 267 A N -0.424 122.447 122.820 0.085 0.000 2.067 267 A HA -0.128 4.190 4.320 -0.003 0.000 0.219 267 A C 0.327 177.798 177.584 -0.188 0.000 1.158 267 A CA 0.645 52.639 52.037 -0.071 0.000 0.661 267 A CB -0.440 18.453 19.000 -0.179 0.000 0.801 267 A HN 0.209 nan 8.150 nan 0.000 0.452 268 Y N -0.562 119.743 120.300 0.010 0.000 2.341 268 Y HA 0.444 4.992 4.550 -0.003 0.000 0.340 268 Y C -0.053 175.839 175.900 -0.012 0.000 0.997 268 Y CA -0.798 57.296 58.100 -0.010 0.000 1.149 268 Y CB 1.328 39.774 38.460 -0.022 0.000 1.171 268 Y HN -0.117 nan 8.280 nan 0.000 0.494 269 V N 5.639 125.600 119.914 0.079 0.000 2.385 269 V HA 0.235 4.353 4.120 -0.003 0.000 0.269 269 V C 0.073 176.155 176.094 -0.021 0.000 1.043 269 V CA -0.589 61.710 62.300 -0.002 0.000 0.906 269 V CB 0.324 32.087 31.823 -0.100 0.000 0.995 269 V HN 0.687 nan 8.190 nan 0.000 0.467 270 M N 3.788 123.381 119.600 -0.013 0.000 2.363 270 M HA 0.559 5.037 4.480 -0.003 0.000 0.343 270 M C 0.204 176.471 176.300 -0.055 0.000 1.165 270 M CA -0.548 54.742 55.300 -0.016 0.000 1.046 270 M CB 1.641 34.248 32.600 0.012 0.000 1.648 270 M HN 0.638 nan 8.290 nan 0.000 0.452 271 A N 4.677 127.459 122.820 -0.063 0.000 2.396 271 A HA 0.511 4.829 4.320 -0.003 0.000 0.279 271 A C -1.743 175.852 177.584 0.017 0.000 1.165 271 A CA -0.987 51.026 52.037 -0.041 0.000 0.824 271 A CB -0.393 18.579 19.000 -0.047 0.000 1.100 271 A HN 0.585 nan 8.150 nan 0.000 0.516 272 P HA 0.072 nan 4.420 nan 0.000 0.235 272 P C 0.101 177.454 177.300 0.089 0.000 1.177 272 P CA 0.744 63.878 63.100 0.058 0.000 0.785 272 P CB 0.397 32.134 31.700 0.061 0.000 0.885 273 R N -1.235 119.344 120.500 0.133 0.000 2.795 273 R HA 0.421 4.759 4.340 -0.003 0.000 0.275 273 R C -0.450 175.958 176.300 0.181 0.000 0.981 273 R CA -0.490 55.724 56.100 0.190 0.000 0.917 273 R CB 0.441 30.947 30.300 0.343 0.000 1.202 273 R HN -0.198 nan 8.270 nan 0.000 0.469 274 T N 1.196 115.856 114.554 0.176 0.000 2.834 274 T HA 0.500 4.849 4.350 -0.003 0.000 0.298 274 T C 0.441 175.258 174.700 0.196 0.000 0.966 274 T CA 0.435 62.626 62.100 0.151 0.000 1.141 274 T CB 0.853 69.791 68.868 0.117 0.000 0.905 274 T HN 0.743 nan 8.240 nan 0.000 0.535 275 G N 1.887 110.753 108.800 0.111 0.000 2.348 275 G HA2 0.416 4.375 3.960 -0.003 0.000 0.296 275 G HA3 0.416 4.375 3.960 -0.003 0.000 0.296 275 G C -1.993 172.935 174.900 0.046 0.000 1.258 275 G CA -0.898 44.227 45.100 0.043 0.000 0.868 275 G HN 0.643 nan 8.290 nan 0.000 0.488 276 L N 1.293 122.526 121.223 0.017 0.000 2.259 276 L HA 0.742 5.080 4.340 -0.003 0.000 0.288 276 L C -0.888 176.087 176.870 0.175 0.000 1.051 276 L CA -1.288 53.602 54.840 0.084 0.000 0.824 276 L CB 0.138 42.218 42.059 0.036 0.000 1.206 276 L HN 0.407 nan 8.230 nan 0.000 0.429 277 F N 4.848 124.838 119.950 0.067 0.000 2.424 277 F HA 0.348 4.874 4.527 -0.002 0.000 0.356 277 F C 0.315 176.208 175.800 0.155 0.000 1.110 277 F CA -0.232 57.830 58.000 0.103 0.000 1.161 277 F CB 0.645 39.689 39.000 0.072 0.000 1.115 277 F HN 0.646 nan 8.300 nan 0.000 0.507 278 E N 9.268 129.128 120.200 -0.566 0.000 2.081 278 E HA 0.341 4.690 4.350 -0.003 0.000 0.276 278 E C -2.703 173.405 176.600 -0.820 0.000 0.950 278 E CA -2.523 53.645 56.400 -0.386 0.000 0.776 278 E CB 1.115 30.885 29.700 0.117 0.000 1.094 278 E HN 0.307 nan 8.360 nan 0.000 0.402 279 P HA 0.084 nan 4.420 nan 0.000 0.278 279 P C 0.375 177.583 177.300 -0.155 0.000 1.258 279 P CA -0.233 62.675 63.100 -0.320 0.000 0.811 279 P CB 1.455 33.233 31.700 0.130 0.000 1.063 280 T N -3.905 110.581 114.554 -0.113 0.000 3.037 280 T HA 0.136 4.484 4.350 -0.003 0.000 0.251 280 T C 0.617 175.078 174.700 -0.397 0.000 1.079 280 T CA 0.578 62.570 62.100 -0.180 0.000 1.067 280 T CB -0.308 68.477 68.868 -0.138 0.000 0.948 280 T HN 0.439 nan 8.240 nan 0.000 0.496 281 H N -0.429 118.643 119.070 0.004 0.000 2.961 281 H HA 0.444 4.998 4.556 -0.003 0.000 0.371 281 H C -1.363 173.961 175.328 -0.005 0.000 1.190 281 H CA -0.866 55.166 56.048 -0.028 0.000 1.138 281 H CB 1.470 31.299 29.762 0.111 0.000 1.816 281 H HN 0.065 nan 8.280 nan 0.000 0.551 282 Y N 0.084 120.548 120.300 0.274 0.000 2.432 282 Y HA 0.184 4.732 4.550 -0.003 0.000 0.322 282 Y C 0.969 176.935 175.900 0.111 0.000 1.246 282 Y CA -0.998 57.215 58.100 0.189 0.000 1.268 282 Y CB 0.671 39.218 38.460 0.145 0.000 1.276 282 Y HN 0.336 nan 8.280 nan 0.000 0.499 283 V N -0.186 119.850 119.914 0.203 0.000 2.814 283 V HA 0.357 4.475 4.120 -0.003 0.000 0.307 283 V C 0.993 177.138 176.094 0.084 0.000 1.089 283 V CA 0.376 62.717 62.300 0.068 0.000 1.212 283 V CB -0.020 31.755 31.823 -0.082 0.000 0.912 283 V HN 1.280 nan 8.190 nan 0.000 0.497 284 G N 2.289 111.126 108.800 0.060 0.000 2.195 284 G HA2 -0.206 3.753 3.960 -0.003 0.000 0.246 284 G HA3 -0.206 3.753 3.960 -0.003 0.000 0.246 284 G C -0.012 174.923 174.900 0.058 0.000 0.984 284 G CA 0.351 45.490 45.100 0.064 0.000 0.633 284 G HN 0.996 nan 8.290 nan 0.000 0.525 285 E N 0.715 120.950 120.200 0.058 0.000 2.231 285 E HA 0.444 4.792 4.350 -0.003 0.000 0.277 285 E C 0.011 176.547 176.600 -0.107 0.000 0.999 285 E CA -0.610 55.812 56.400 0.036 0.000 0.827 285 E CB 1.403 31.202 29.700 0.165 0.000 1.101 285 E HN 0.383 nan 8.360 nan 0.000 0.393 286 E N 1.958 122.092 120.200 -0.110 0.000 2.360 286 E HA 0.161 4.509 4.350 -0.003 0.000 0.269 286 E C -0.729 175.645 176.600 -0.376 0.000 1.022 286 E CA -0.351 55.938 56.400 -0.185 0.000 0.887 286 E CB 0.808 30.448 29.700 -0.099 0.000 0.990 286 E HN 0.306 nan 8.360 nan 0.000 0.426 287 V N -0.322 119.319 119.914 -0.455 0.000 3.102 287 V HA 0.962 5.080 4.120 -0.003 0.000 0.312 287 V C -0.545 175.321 176.094 -0.380 0.000 1.135 287 V CA -0.829 61.090 62.300 -0.635 0.000 1.022 287 V CB 1.463 32.507 31.823 -1.299 0.000 1.056 287 V HN 0.737 nan 8.190 nan 0.000 0.436 288 R N -0.055 120.281 120.500 -0.274 0.000 2.686 288 R HA 0.813 5.151 4.340 -0.003 0.000 0.286 288 R C 0.001 176.283 176.300 -0.029 0.000 0.969 288 R CA -0.071 55.960 56.100 -0.114 0.000 0.898 288 R CB 1.076 31.345 30.300 -0.051 0.000 1.183 288 R HN 1.322 nan 8.270 nan 0.000 0.456 289 T N 0.228 114.777 114.554 -0.009 0.000 2.940 289 T HA 0.417 4.766 4.350 -0.003 0.000 0.309 289 T C 1.639 176.373 174.700 0.056 0.000 1.056 289 T CA 2.374 64.498 62.100 0.040 0.000 1.137 289 T CB 0.094 68.972 68.868 0.017 0.000 0.976 289 T HN 2.091 nan 8.240 nan 0.000 0.547 290 G N 3.193 112.038 108.800 0.075 0.000 2.267 290 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.257 290 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.257 290 G C 0.079 175.018 174.900 0.065 0.000 0.998 290 G CA 0.643 45.777 45.100 0.056 0.000 0.620 290 G HN 1.072 nan 8.290 nan 0.000 0.529 291 E N 0.934 121.201 120.200 0.112 0.000 2.349 291 E HA 0.543 4.891 4.350 -0.003 0.000 0.262 291 E C -0.209 176.455 176.600 0.106 0.000 1.088 291 E CA -0.071 56.404 56.400 0.125 0.000 0.899 291 E CB 0.566 30.355 29.700 0.150 0.000 1.044 291 E HN 0.057 nan 8.360 nan 0.000 0.420 292 T N 1.900 116.463 114.554 0.015 0.000 2.829 292 T HA 0.194 4.542 4.350 -0.003 0.000 0.293 292 T C 0.747 175.285 174.700 -0.270 0.000 0.970 292 T CA 0.300 62.279 62.100 -0.201 0.000 1.168 292 T CB 0.986 69.676 68.868 -0.297 0.000 0.911 292 T HN 0.617 nan 8.240 nan 0.000 0.535 293 A N 3.095 125.581 122.820 -0.557 0.000 2.044 293 A HA 0.642 4.961 4.320 -0.003 0.000 0.213 293 A C 1.291 178.677 177.584 -0.330 0.000 1.169 293 A CA 0.745 52.320 52.037 -0.770 0.000 0.724 293 A CB -0.107 18.215 19.000 -1.130 0.000 0.840 293 A HN 1.168 nan 8.150 nan 0.000 0.463 294 G N -2.812 105.642 108.800 -0.577 0.000 2.352 294 G HA2 0.325 4.283 3.960 -0.003 0.000 0.283 294 G HA3 0.325 4.283 3.960 -0.003 0.000 0.283 294 G C -1.754 172.677 174.900 -0.780 0.000 1.308 294 G CA -0.601 44.021 45.100 -0.798 0.000 0.892 294 G HN 0.360 nan 8.290 nan 0.000 0.504 295 W N -0.279 120.851 121.300 -0.284 0.000 3.022 295 W HA 0.583 5.241 4.660 -0.002 0.000 0.335 295 W C -0.700 175.685 176.519 -0.222 0.000 1.133 295 W CA -0.861 56.348 57.345 -0.226 0.000 1.219 295 W CB 1.975 31.191 29.460 -0.407 0.000 1.409 295 W HN 0.401 nan 8.180 nan 0.000 0.507 296 I N 3.546 124.136 120.570 0.032 0.000 2.304 296 I HA 0.144 4.312 4.170 -0.003 0.000 0.291 296 I C 0.486 176.250 176.117 -0.589 0.000 1.018 296 I CA -0.555 60.665 61.300 -0.134 0.000 1.260 296 I CB 0.640 38.563 38.000 -0.128 0.000 1.390 296 I HN 0.200 nan 8.210 nan 0.000 0.475 297 H N 6.351 125.184 119.070 -0.396 0.000 2.525 297 H HA 0.249 4.803 4.556 -0.003 0.000 0.339 297 H C -0.866 174.084 175.328 -0.630 0.000 1.109 297 H CA -0.153 55.654 56.048 -0.401 0.000 1.352 297 H CB 1.315 30.975 29.762 -0.169 0.000 1.461 297 H HN 0.375 nan 8.280 nan 0.000 0.533 298 F N 1.928 121.964 119.950 0.144 0.000 2.344 298 F HA 0.058 4.583 4.527 -0.003 0.000 0.344 298 F C 1.515 177.363 175.800 0.080 0.000 1.140 298 F CA -0.612 57.445 58.000 0.095 0.000 1.256 298 F CB 0.242 39.281 39.000 0.064 0.000 1.573 298 F HN 0.353 nan 8.300 nan 0.000 0.547 299 V N -1.097 118.908 119.914 0.151 0.000 3.141 299 V HA -0.128 3.991 4.120 -0.003 0.000 0.265 299 V C 1.855 178.004 176.094 0.092 0.000 1.126 299 V CA 1.613 63.970 62.300 0.095 0.000 1.141 299 V CB -0.434 31.411 31.823 0.037 0.000 0.743 299 V HN 0.634 nan 8.190 nan 0.000 0.492 300 E N 0.506 120.779 120.200 0.122 0.000 2.427 300 E HA -0.033 4.315 4.350 -0.003 0.000 0.196 300 E C -0.375 176.276 176.600 0.085 0.000 1.028 300 E CA 0.410 56.866 56.400 0.094 0.000 0.864 300 E CB -0.264 29.495 29.700 0.098 0.000 0.813 300 E HN 0.646 nan 8.360 nan 0.000 0.514 301 D N 1.361 121.828 120.400 0.111 0.000 2.256 301 D HA 0.226 4.865 4.640 -0.003 0.000 0.246 301 D C -0.044 176.300 176.300 0.074 0.000 1.042 301 D CA -0.684 53.367 54.000 0.085 0.000 0.841 301 D CB 2.376 43.236 40.800 0.101 0.000 1.223 301 D HN 0.010 nan 8.370 nan 0.000 0.470 302 V N -0.267 119.676 119.914 0.047 0.000 3.003 302 V HA 0.310 4.428 4.120 -0.003 0.000 0.305 302 V C 0.666 176.784 176.094 0.040 0.000 1.078 302 V CA -0.363 61.960 62.300 0.038 0.000 1.083 302 V CB 1.021 32.858 31.823 0.023 0.000 1.039 302 V HN 0.652 nan 8.190 nan 0.000 0.481 303 D N -0.514 119.907 120.400 0.035 0.000 2.527 303 D HA -0.192 4.447 4.640 -0.003 0.000 0.160 303 D C 0.767 177.095 176.300 0.046 0.000 1.646 303 D CA 2.199 56.218 54.000 0.031 0.000 1.652 303 D CB -1.579 39.233 40.800 0.020 0.000 1.337 303 D HN 0.890 nan 8.370 nan 0.000 0.432 304 T N 1.772 116.366 114.554 0.067 0.000 2.867 304 T HA 0.396 4.745 4.350 -0.003 0.000 0.297 304 T C 0.604 175.387 174.700 0.138 0.000 0.989 304 T CA 0.522 62.678 62.100 0.094 0.000 1.159 304 T CB 1.119 70.054 68.868 0.111 0.000 0.928 304 T HN 0.400 nan 8.240 nan 0.000 0.538 305 A N 6.522 129.411 122.820 0.116 0.000 2.425 305 A HA 0.505 4.823 4.320 -0.003 0.000 0.249 305 A C -1.624 176.072 177.584 0.186 0.000 1.084 305 A CA -1.380 50.720 52.037 0.105 0.000 0.781 305 A CB -0.207 18.835 19.000 0.070 0.000 1.019 305 A HN 0.588 nan 8.150 nan 0.000 0.490 306 P HA 0.201 nan 4.420 nan 0.000 0.272 306 P C -0.732 176.656 177.300 0.148 0.000 1.230 306 P CA -0.341 62.735 63.100 -0.041 0.000 0.788 306 P CB 0.565 31.970 31.700 -0.492 0.000 0.949 307 L N 1.460 122.786 121.223 0.171 0.000 2.261 307 L HA 0.251 4.590 4.340 -0.003 0.000 0.289 307 L C 0.478 177.453 176.870 0.176 0.000 1.059 307 L CA -0.336 54.645 54.840 0.235 0.000 0.816 307 L CB -0.122 42.132 42.059 0.325 0.000 1.191 307 L HN 0.361 nan 8.230 nan 0.000 0.431 308 E N 5.087 125.395 120.200 0.180 0.000 2.344 308 E HA 0.245 4.593 4.350 -0.003 0.000 0.270 308 E C -1.245 175.311 176.600 -0.074 0.000 1.021 308 E CA -0.248 56.145 56.400 -0.011 0.000 0.887 308 E CB 0.578 30.305 29.700 0.046 0.000 0.997 308 E HN 0.641 nan 8.360 nan 0.000 0.429 309 L N 5.455 126.571 121.223 -0.179 0.000 2.334 309 L HA 0.484 4.822 4.340 -0.003 0.000 0.276 309 L C -0.375 176.357 176.870 -0.230 0.000 1.014 309 L CA -0.969 53.790 54.840 -0.135 0.000 0.815 309 L CB 1.186 43.200 42.059 -0.075 0.000 1.268 309 L HN 0.476 nan 8.230 nan 0.000 0.428 310 L N 1.593 122.713 121.223 -0.172 0.000 2.346 310 L HA 0.476 4.815 4.340 -0.003 0.000 0.274 310 L C -0.813 175.960 176.870 -0.162 0.000 1.007 310 L CA -0.927 53.812 54.840 -0.167 0.000 0.818 310 L CB 1.493 43.519 42.059 -0.055 0.000 1.284 310 L HN 0.336 nan 8.230 nan 0.000 0.424 311 Y N 1.638 121.922 120.300 -0.026 0.000 2.480 311 Y HA 0.124 4.672 4.550 -0.003 0.000 0.338 311 Y C 1.074 176.960 175.900 -0.023 0.000 1.220 311 Y CA -0.133 57.951 58.100 -0.027 0.000 1.430 311 Y CB 0.411 38.846 38.460 -0.043 0.000 1.311 311 Y HN 0.396 nan 8.280 nan 0.000 0.575 312 R N 1.770 122.359 120.500 0.149 0.000 2.600 312 R HA 0.273 4.611 4.340 -0.003 0.000 0.392 312 R C -0.562 175.768 176.300 0.051 0.000 1.032 312 R CA -0.189 55.957 56.100 0.077 0.000 1.139 312 R CB 0.440 30.774 30.300 0.056 0.000 1.400 312 R HN 0.545 nan 8.270 nan 0.000 0.566 313 R N 0.746 121.273 120.500 0.044 0.000 2.584 313 R HA 0.278 4.616 4.340 -0.003 0.000 0.276 313 R C -0.986 175.280 176.300 -0.058 0.000 1.046 313 R CA -0.892 55.202 56.100 -0.010 0.000 0.906 313 R CB 1.648 31.932 30.300 -0.027 0.000 1.215 313 R HN -0.090 nan 8.270 nan 0.000 0.449 314 D N 0.460 120.819 120.400 -0.068 0.000 2.362 314 D HA 0.560 5.199 4.640 -0.003 0.000 0.242 314 D C 0.985 177.210 176.300 -0.125 0.000 1.132 314 D CA 0.733 54.670 54.000 -0.106 0.000 0.907 314 D CB 1.087 41.842 40.800 -0.075 0.000 1.195 314 D HN 0.686 nan 8.370 nan 0.000 0.429 315 G N -0.406 108.297 108.800 -0.162 0.000 2.356 315 G HA2 0.190 4.148 3.960 -0.003 0.000 0.266 315 G HA3 0.190 4.148 3.960 -0.003 0.000 0.266 315 G C -1.529 173.256 174.900 -0.193 0.000 1.312 315 G CA -0.852 44.155 45.100 -0.155 0.000 0.922 315 G HN 0.403 nan 8.290 nan 0.000 0.480 316 I N 0.733 121.196 120.570 -0.179 0.000 2.465 316 I HA 0.425 4.593 4.170 -0.003 0.000 0.291 316 I C 0.308 176.342 176.117 -0.139 0.000 1.014 316 I CA -1.140 60.056 61.300 -0.174 0.000 1.093 316 I CB 2.103 39.991 38.000 -0.186 0.000 1.267 316 I HN 0.292 nan 8.210 nan 0.000 0.431 317 V N 5.374 125.223 119.914 -0.109 0.000 2.493 317 V HA -0.116 4.003 4.120 -0.003 0.000 0.292 317 V C 0.330 176.478 176.094 0.089 0.000 1.016 317 V CA 0.455 62.752 62.300 -0.005 0.000 1.097 317 V CB 0.417 32.272 31.823 0.054 0.000 0.947 317 V HN 0.860 nan 8.190 nan 0.000 0.479 318 W N 6.264 127.508 121.300 -0.093 0.000 2.601 318 W HA 0.306 4.965 4.660 -0.003 0.000 0.292 318 W C 0.437 177.055 176.519 0.165 0.000 1.153 318 W CA 0.161 57.483 57.345 -0.038 0.000 1.448 318 W CB 0.073 29.467 29.460 -0.110 0.000 1.113 318 W HN 0.346 nan 8.180 nan 0.000 0.548 319 F N 0.912 120.637 119.950 -0.375 0.000 2.436 319 F HA 0.639 5.165 4.527 -0.002 0.000 0.340 319 F C 0.845 176.494 175.800 -0.252 0.000 1.113 319 F CA -1.594 56.099 58.000 -0.512 0.000 1.022 319 F CB 1.037 39.526 39.000 -0.852 0.000 1.128 319 F HN -0.096 nan 8.300 nan 0.000 0.466 320 G N 1.053 109.848 108.800 -0.009 0.000 2.481 320 G HA2 0.603 4.561 3.960 -0.003 0.000 0.315 320 G HA3 0.603 4.561 3.960 -0.003 0.000 0.315 320 G C -0.978 174.142 174.900 0.366 0.000 1.231 320 G CA -0.947 44.260 45.100 0.179 0.000 0.968 320 G HN 0.868 nan 8.290 nan 0.000 0.482 321 A N -0.030 123.070 122.820 0.467 0.000 2.608 321 A HA 0.433 4.751 4.320 -0.003 0.000 0.239 321 A C 1.400 179.334 177.584 0.585 0.000 1.018 321 A CA 1.176 53.526 52.037 0.522 0.000 0.766 321 A CB 0.004 19.359 19.000 0.592 0.000 0.928 321 A HN 1.428 nan 8.150 nan 0.000 0.512 322 G N 2.512 111.542 108.800 0.383 0.000 2.548 322 G HA2 0.425 4.383 3.960 -0.003 0.000 0.221 322 G HA3 0.425 4.383 3.960 -0.003 0.000 0.221 322 G C -1.869 173.142 174.900 0.184 0.000 1.796 322 G CA -0.183 45.114 45.100 0.328 0.000 0.889 322 G HN 0.661 nan 8.290 nan 0.000 0.599 323 P HA 0.156 nan 4.420 nan 0.000 0.266 323 P C 0.991 178.348 177.300 0.095 0.000 1.195 323 P CA 0.520 63.652 63.100 0.054 0.000 0.768 323 P CB 0.931 32.648 31.700 0.028 0.000 0.838 324 G N 3.225 112.061 108.800 0.060 0.000 2.459 324 G HA2 -0.230 3.729 3.960 -0.003 0.000 0.217 324 G HA3 -0.230 3.729 3.960 -0.003 0.000 0.217 324 G C 0.661 175.626 174.900 0.108 0.000 1.183 324 G CA 0.203 45.353 45.100 0.083 0.000 0.776 324 G HN 0.546 nan 8.290 nan 0.000 0.552 325 R N 0.634 121.176 120.500 0.069 0.000 2.242 325 R HA 0.380 4.718 4.340 -0.003 0.000 0.334 325 R C -0.177 176.167 176.300 0.074 0.000 1.071 325 R CA -0.384 55.758 56.100 0.071 0.000 0.922 325 R CB 0.667 30.994 30.300 0.046 0.000 1.023 325 R HN 0.147 nan 8.270 nan 0.000 0.458 326 V N 1.176 121.146 119.914 0.094 0.000 2.834 326 V HA 0.582 4.701 4.120 -0.003 0.000 0.313 326 V C -0.135 175.994 176.094 0.058 0.000 1.060 326 V CA -0.676 61.665 62.300 0.068 0.000 0.989 326 V CB 1.893 33.751 31.823 0.058 0.000 1.041 326 V HN 0.651 nan 8.190 nan 0.000 0.459 327 T N 2.965 117.544 114.554 0.042 0.000 2.824 327 T HA 0.432 4.781 4.350 -0.003 0.000 0.280 327 T C 0.142 174.869 174.700 0.044 0.000 0.995 327 T CA -0.469 61.658 62.100 0.045 0.000 1.009 327 T CB 0.986 69.873 68.868 0.032 0.000 0.955 327 T HN 0.955 nan 8.240 nan 0.000 0.452 328 R N 1.462 121.996 120.500 0.056 0.000 2.478 328 R HA 0.105 4.444 4.340 -0.003 0.000 0.281 328 R C 1.310 177.631 176.300 0.035 0.000 0.939 328 R CA 1.767 57.898 56.100 0.051 0.000 1.120 328 R CB -0.561 29.772 30.300 0.055 0.000 0.885 328 R HN 1.066 nan 8.270 nan 0.000 0.415 329 G N 2.921 111.738 108.800 0.028 0.000 2.195 329 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.246 329 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.246 329 G C -0.400 174.519 174.900 0.032 0.000 0.984 329 G CA 0.268 45.381 45.100 0.023 0.000 0.633 329 G HN 0.688 nan 8.290 nan 0.000 0.525 330 D N 1.029 121.452 120.400 0.039 0.000 2.304 330 D HA 0.616 5.254 4.640 -0.003 0.000 0.247 330 D C 0.752 177.101 176.300 0.081 0.000 1.089 330 D CA 0.725 54.770 54.000 0.075 0.000 0.910 330 D CB 1.362 42.199 40.800 0.061 0.000 1.199 330 D HN 0.658 nan 8.370 nan 0.000 0.426 331 A N 0.887 123.810 122.820 0.171 0.000 2.354 331 A HA 0.364 4.682 4.320 -0.003 0.000 0.269 331 A C 1.066 178.738 177.584 0.146 0.000 1.109 331 A CA -0.546 51.572 52.037 0.136 0.000 0.800 331 A CB 0.510 19.613 19.000 0.173 0.000 1.045 331 A HN 0.450 nan 8.150 nan 0.000 0.489 332 V N -1.220 118.662 119.914 -0.055 0.000 3.643 332 V HA 0.640 4.758 4.120 -0.003 0.000 0.280 332 V C 0.507 176.589 176.094 -0.019 0.000 1.351 332 V CA 0.661 62.863 62.300 -0.163 0.000 1.073 332 V CB -0.996 30.276 31.823 -0.918 0.000 0.863 332 V HN 1.762 nan 8.190 nan 0.000 0.436 333 A N -0.411 122.396 122.820 -0.021 0.000 2.594 333 A HA 0.762 5.080 4.320 -0.003 0.000 0.296 333 A C -1.329 176.217 177.584 -0.063 0.000 1.056 333 A CA -0.324 51.730 52.037 0.029 0.000 0.693 333 A CB 1.864 20.974 19.000 0.182 0.000 1.278 333 A HN 0.540 nan 8.150 nan 0.000 0.408 334 V N 1.764 121.599 119.914 -0.130 0.000 2.525 334 V HA 0.534 4.652 4.120 -0.003 0.000 0.299 334 V C -0.383 175.636 176.094 -0.125 0.000 1.034 334 V CA -0.647 61.467 62.300 -0.310 0.000 0.863 334 V CB 1.607 33.116 31.823 -0.523 0.000 0.999 334 V HN 0.783 nan 8.190 nan 0.000 0.423 335 V N 6.210 126.033 119.914 -0.152 0.000 2.427 335 V HA 0.524 4.643 4.120 -0.003 0.000 0.286 335 V C 0.251 176.269 176.094 -0.127 0.000 1.034 335 V CA -0.444 61.794 62.300 -0.103 0.000 0.893 335 V CB 1.506 33.266 31.823 -0.105 0.000 0.982 335 V HN 0.961 nan 8.190 nan 0.000 0.452 336 M N 3.652 123.178 119.600 -0.123 0.000 2.528 336 M HA 0.824 5.303 4.480 -0.003 0.000 0.318 336 M C -0.490 175.718 176.300 -0.153 0.000 1.195 336 M CA -0.437 54.752 55.300 -0.185 0.000 1.000 336 M CB 1.866 34.274 32.600 -0.321 0.000 1.615 336 M HN 0.779 nan 8.290 nan 0.000 0.469 337 E N 0.084 120.212 120.200 -0.120 0.000 2.392 337 E HA 0.404 4.752 4.350 -0.003 0.000 0.269 337 E C -1.579 174.999 176.600 -0.037 0.000 0.924 337 E CA -1.005 55.347 56.400 -0.079 0.000 0.784 337 E CB 1.310 30.969 29.700 -0.069 0.000 1.292 337 E HN 0.602 nan 8.360 nan 0.000 0.447 338 D N 1.038 121.433 120.400 -0.009 0.000 2.506 338 D HA -0.072 4.566 4.640 -0.003 0.000 0.234 338 D C -0.769 175.575 176.300 0.073 0.000 1.143 338 D CA 0.557 54.585 54.000 0.046 0.000 0.871 338 D CB 0.116 40.935 40.800 0.033 0.000 1.190 338 D HN 0.328 nan 8.370 nan 0.000 0.459 339 Y N 2.639 122.945 120.300 0.010 0.000 2.442 339 Y HA 0.063 4.612 4.550 -0.003 0.000 0.330 339 Y C 0.226 176.128 175.900 0.003 0.000 1.129 339 Y CA 0.097 58.203 58.100 0.011 0.000 1.365 339 Y CB 0.411 38.904 38.460 0.055 0.000 1.233 339 Y HN 0.220 nan 8.280 nan 0.000 0.529 340 N N 5.277 123.560 118.700 -0.695 0.000 2.399 340 N HA 0.117 4.856 4.740 -0.003 0.000 0.280 340 N C -1.388 173.550 175.510 -0.952 0.000 1.008 340 N CA -0.487 52.193 53.050 -0.617 0.000 0.894 340 N CB 1.108 39.406 38.487 -0.315 0.000 1.273 340 N HN 0.822 nan 8.380 nan 0.000 0.486 341 D N 0.000 120.008 120.400 -0.653 0.000 6.856 341 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 341 D CA 0.000 53.844 54.000 -0.261 0.000 0.868 341 D CB 0.000 40.848 40.800 0.080 0.000 0.688 341 D HN 0.000 nan 8.370 nan 0.000 0.683