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 2nu8_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNLHEYQAKQ LFARYGLPAP VGYACTTPRE AEEAASKIGA GPWVVKCQVH DATA SEQUENCE AGGRGKAGGV KVVNSKEDIR AFAENWLGKR LVTYQTDANG QPVNQILVEA DATA SEQUENCE ATDIAKELYL GAVVDRSSRR VVFMASTEGG VEIEKVAEET PHLIHKVALD DATA SEQUENCE PLTGPMPYQG RELAFKLGLE GKLVQQFTKI FMGLATIFLE RDLALIEINP DATA SEQUENCE LVITKQGDLI CLDGKLGADG NALFRQPDLR EMRDQSQEDP REAQAAQWEL DATA SEQUENCE NYVALDGNIG CMVNGAGLAM GTMDIVKLHG GEPANFLDVG GGATKERVTE DATA SEQUENCE AFKIILSDDK VKAVLVNIFG GIVRCDLIAD GIIGAVAEVG VNVPVVVRLE DATA SEQUENCE GNNAELGAKK LADSGLNIIA AKGLTDAAQQ VVAAVEGK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.161 176.300 -0.232 0.000 1.140 1 M CA 0.000 55.216 55.300 -0.139 0.000 0.988 1 M CB 0.000 32.538 32.600 -0.103 0.000 1.302 2 N N 1.790 120.288 118.700 -0.337 0.000 2.508 2 N HA 0.750 5.490 4.740 0.000 0.000 0.285 2 N C -1.288 173.738 175.510 -0.807 0.000 1.144 2 N CA -0.343 52.349 53.050 -0.595 0.000 0.978 2 N CB 1.636 39.667 38.487 -0.760 0.000 1.180 2 N HN 0.621 nan 8.380 nan 0.000 0.484 3 L N 0.788 121.607 121.223 -0.673 0.000 2.322 3 L HA 0.351 4.691 4.340 0.000 0.000 0.269 3 L C 0.516 177.099 176.870 -0.478 0.000 1.012 3 L CA -0.900 53.637 54.840 -0.506 0.000 0.815 3 L CB 1.241 43.089 42.059 -0.351 0.000 1.295 3 L HN 0.360 nan 8.230 nan 0.000 0.438 4 H N 0.830 119.799 119.070 -0.168 0.000 2.607 4 H HA -0.003 4.553 4.556 0.000 0.000 0.367 4 H C 0.546 175.746 175.328 -0.214 0.000 1.181 4 H CA 0.138 56.138 56.048 -0.079 0.000 1.402 4 H CB 1.435 31.124 29.762 -0.122 0.000 1.474 4 H HN 0.689 nan 8.280 nan 0.000 0.596 5 E N 2.161 122.414 120.200 0.088 0.000 2.070 5 E HA -0.271 4.079 4.350 0.000 0.000 0.197 5 E C 1.637 178.221 176.600 -0.027 0.000 1.004 5 E CA 1.771 58.180 56.400 0.015 0.000 0.805 5 E CB -0.213 29.541 29.700 0.089 0.000 0.744 5 E HN 0.736 nan 8.360 nan 0.000 0.451 6 Y N 0.137 120.442 120.300 0.007 0.000 2.352 6 Y HA -0.058 4.492 4.550 0.000 0.000 0.292 6 Y C 1.982 177.838 175.900 -0.073 0.000 1.136 6 Y CA 1.209 59.288 58.100 -0.036 0.000 1.227 6 Y CB -0.505 37.940 38.460 -0.026 0.000 0.991 6 Y HN 0.027 nan 8.280 nan 0.000 0.545 7 Q N 0.746 120.122 119.800 -0.707 0.000 2.137 7 Q HA 0.027 4.368 4.340 0.000 0.000 0.198 7 Q C 2.608 178.357 176.000 -0.419 0.000 0.960 7 Q CA 0.953 56.413 55.803 -0.571 0.000 0.847 7 Q CB -0.200 28.180 28.738 -0.597 0.000 0.915 7 Q HN 0.651 nan 8.270 nan 0.000 0.448 8 A N 1.651 124.190 122.820 -0.467 0.000 1.902 8 A HA -0.217 4.104 4.320 0.000 0.000 0.217 8 A C 1.895 178.821 177.584 -1.096 0.000 1.181 8 A CA 1.491 53.086 52.037 -0.736 0.000 0.623 8 A CB -0.263 18.362 19.000 -0.625 0.000 0.818 8 A HN 0.154 nan 8.150 nan 0.000 0.443 9 K N -0.566 119.473 120.400 -0.601 0.000 2.097 9 K HA -0.143 4.177 4.320 0.000 0.000 0.205 9 K C 2.342 178.838 176.600 -0.174 0.000 1.050 9 K CA 1.468 57.566 56.287 -0.315 0.000 0.938 9 K CB -0.177 32.292 32.500 -0.052 0.000 0.718 9 K HN 0.602 nan 8.250 nan 0.000 0.442 10 Q N 0.702 120.407 119.800 -0.158 0.000 2.050 10 Q HA -0.140 4.201 4.340 0.000 0.000 0.202 10 Q C 2.226 178.191 176.000 -0.058 0.000 0.980 10 Q CA 1.237 56.998 55.803 -0.069 0.000 0.840 10 Q CB -0.139 28.570 28.738 -0.048 0.000 0.898 10 Q HN 0.297 nan 8.270 nan 0.000 0.424 11 L N -0.202 120.930 121.223 -0.152 0.000 2.012 11 L HA -0.219 4.121 4.340 0.000 0.000 0.210 11 L C 2.264 179.251 176.870 0.196 0.000 1.073 11 L CA 1.029 55.857 54.840 -0.020 0.000 0.748 11 L CB -0.377 41.598 42.059 -0.140 0.000 0.891 11 L HN 0.201 nan 8.230 nan 0.000 0.431 12 F N -0.006 119.967 119.950 0.038 0.000 2.069 12 F HA -0.242 4.285 4.527 0.000 0.000 0.298 12 F C 2.671 178.516 175.800 0.074 0.000 1.113 12 F CA 0.914 58.938 58.000 0.040 0.000 1.214 12 F CB -1.607 37.387 39.000 -0.010 0.000 0.978 12 F HN 0.060 nan 8.300 nan 0.000 0.474 13 A N 0.168 123.131 122.820 0.237 0.000 1.892 13 A HA -0.261 4.059 4.320 0.000 0.000 0.218 13 A C 2.375 180.019 177.584 0.100 0.000 1.188 13 A CA 2.044 54.156 52.037 0.125 0.000 0.631 13 A CB -0.909 18.126 19.000 0.059 0.000 0.822 13 A HN 0.339 nan 8.150 nan 0.000 0.447 14 R N -2.394 118.170 120.500 0.107 0.000 2.159 14 R HA -0.134 4.206 4.340 0.000 0.000 0.237 14 R C 0.735 177.003 176.300 -0.054 0.000 1.131 14 R CA 1.433 57.545 56.100 0.021 0.000 0.982 14 R CB -0.262 30.052 30.300 0.022 0.000 0.868 14 R HN 0.675 nan 8.270 nan 0.000 0.453 15 Y N -0.629 119.693 120.300 0.036 0.000 2.532 15 Y HA 0.225 4.775 4.550 0.000 0.000 0.283 15 Y C 1.315 177.215 175.900 -0.000 0.000 1.181 15 Y CA 0.246 58.356 58.100 0.017 0.000 1.256 15 Y CB 0.763 39.239 38.460 0.027 0.000 1.112 15 Y HN 0.202 nan 8.280 nan 0.000 0.521 16 G N 0.528 109.384 108.800 0.094 0.000 2.168 16 G HA2 -0.295 3.665 3.960 0.000 0.000 0.257 16 G HA3 -0.295 3.665 3.960 0.000 0.000 0.257 16 G C 0.137 175.064 174.900 0.045 0.000 0.997 16 G CA 0.256 45.385 45.100 0.049 0.000 0.708 16 G HN 0.305 nan 8.290 nan 0.000 0.520 17 L N 0.922 122.188 121.223 0.072 0.000 2.421 17 L HA 0.558 4.899 4.340 0.000 0.000 0.263 17 L C -1.571 175.316 176.870 0.029 0.000 1.122 17 L CA -1.995 52.843 54.840 -0.004 0.000 0.804 17 L CB 1.079 43.081 42.059 -0.095 0.000 1.150 17 L HN 0.017 nan 8.230 nan 0.000 0.457 18 P HA 0.515 nan 4.420 nan 0.000 0.299 18 P C -1.569 175.761 177.300 0.050 0.000 1.323 18 P CA -0.417 62.697 63.100 0.022 0.000 0.896 18 P CB 2.338 34.039 31.700 0.001 0.000 1.081 19 A N 3.928 126.791 122.820 0.073 0.000 2.556 19 A HA 0.804 5.124 4.320 0.000 0.000 0.294 19 A C -2.841 174.774 177.584 0.052 0.000 1.091 19 A CA -1.830 50.260 52.037 0.088 0.000 0.704 19 A CB 0.401 19.485 19.000 0.140 0.000 1.300 19 A HN 0.314 nan 8.150 nan 0.000 0.406 20 P HA 0.261 nan 4.420 nan 0.000 0.269 20 P C -0.390 176.923 177.300 0.021 0.000 1.217 20 P CA -0.233 62.890 63.100 0.038 0.000 0.783 20 P CB 0.381 32.109 31.700 0.046 0.000 0.898 21 V N 1.794 121.721 119.914 0.021 0.000 2.572 21 V HA 0.499 4.620 4.120 0.000 0.000 0.291 21 V C 1.012 177.097 176.094 -0.015 0.000 1.039 21 V CA 1.166 63.458 62.300 -0.014 0.000 1.055 21 V CB 0.112 31.959 31.823 0.040 0.000 0.969 21 V HN 0.899 nan 8.190 nan 0.000 0.482 22 G N 3.929 112.632 108.800 -0.162 0.000 2.601 22 G HA2 0.613 4.573 3.960 0.000 0.000 0.291 22 G HA3 0.613 4.573 3.960 0.000 0.000 0.291 22 G C -2.206 172.453 174.900 -0.401 0.000 1.456 22 G CA -0.526 44.505 45.100 -0.115 0.000 0.804 22 G HN 0.384 nan 8.290 nan 0.000 0.499 23 Y N -0.197 120.097 120.300 -0.011 0.000 2.406 23 Y HA 0.649 5.199 4.550 0.000 0.000 0.340 23 Y C 0.485 176.322 175.900 -0.105 0.000 0.975 23 Y CA -0.622 57.449 58.100 -0.048 0.000 1.056 23 Y CB 2.601 41.028 38.460 -0.056 0.000 1.210 23 Y HN 0.823 nan 8.280 nan 0.000 0.448 24 A N 2.358 125.140 122.820 -0.064 0.000 2.320 24 A HA 0.636 4.956 4.320 0.000 0.000 0.287 24 A C -0.868 176.596 177.584 -0.200 0.000 1.181 24 A CA -0.336 51.505 52.037 -0.327 0.000 0.831 24 A CB -0.254 18.223 19.000 -0.872 0.000 1.102 24 A HN 0.825 nan 8.150 nan 0.000 0.513 25 C N 1.906 121.106 119.300 -0.166 0.000 2.408 25 C HA 0.599 5.059 4.460 0.000 0.000 0.321 25 C C 1.651 176.580 174.990 -0.102 0.000 1.245 25 C CA 0.116 59.074 59.018 -0.100 0.000 1.523 25 C CB 1.079 28.788 27.740 -0.051 0.000 2.178 25 C HN 0.943 nan 8.230 nan 0.000 0.488 26 T N -2.021 112.483 114.554 -0.083 0.000 3.040 26 T HA 0.194 4.544 4.350 0.000 0.000 0.250 26 T C 0.479 175.157 174.700 -0.038 0.000 1.058 26 T CA 0.404 62.465 62.100 -0.064 0.000 0.988 26 T CB -0.144 68.689 68.868 -0.057 0.000 0.993 26 T HN 0.841 nan 8.240 nan 0.000 0.519 27 T N -1.898 112.635 114.554 -0.035 0.000 2.900 27 T HA 0.548 4.899 4.350 0.000 0.000 0.303 27 T C -2.710 171.977 174.700 -0.022 0.000 1.142 27 T CA -1.702 60.382 62.100 -0.026 0.000 1.007 27 T CB 2.052 70.901 68.868 -0.031 0.000 1.156 27 T HN -0.345 nan 8.240 nan 0.000 0.490 28 P HA -0.036 nan 4.420 nan 0.000 0.216 28 P C 1.600 178.879 177.300 -0.034 0.000 1.150 28 P CA 0.728 63.824 63.100 -0.008 0.000 0.837 28 P CB 0.125 31.821 31.700 -0.006 0.000 0.786 29 R N 0.504 120.978 120.500 -0.043 0.000 2.081 29 R HA -0.163 4.177 4.340 0.000 0.000 0.235 29 R C 2.002 178.253 176.300 -0.082 0.000 1.131 29 R CA 1.633 57.698 56.100 -0.060 0.000 0.960 29 R CB -0.449 29.820 30.300 -0.052 0.000 0.856 29 R HN 0.162 nan 8.270 nan 0.000 0.436 30 E N -0.228 119.927 120.200 -0.076 0.000 2.110 30 E HA -0.165 4.185 4.350 0.000 0.000 0.193 30 E C 1.923 178.452 176.600 -0.120 0.000 0.988 30 E CA 1.109 57.450 56.400 -0.099 0.000 0.804 30 E CB -0.063 29.591 29.700 -0.076 0.000 0.745 30 E HN 0.504 nan 8.360 nan 0.000 0.458 31 A N 1.919 124.688 122.820 -0.085 0.000 1.902 31 A HA -0.247 4.073 4.320 0.000 0.000 0.217 31 A C 2.050 179.540 177.584 -0.156 0.000 1.181 31 A CA 1.767 53.754 52.037 -0.084 0.000 0.623 31 A CB -0.558 18.435 19.000 -0.010 0.000 0.818 31 A HN 0.404 nan 8.150 nan 0.000 0.443 32 E N -0.153 119.958 120.200 -0.148 0.000 2.152 32 E HA -0.181 4.169 4.350 0.000 0.000 0.192 32 E C 1.567 178.012 176.600 -0.258 0.000 0.983 32 E CA 1.201 57.477 56.400 -0.206 0.000 0.818 32 E CB -0.403 29.213 29.700 -0.141 0.000 0.758 32 E HN 0.715 nan 8.360 nan 0.000 0.467 33 E N 0.799 120.869 120.200 -0.217 0.000 2.274 33 E HA -0.069 4.281 4.350 0.000 0.000 0.194 33 E C 2.029 178.436 176.600 -0.321 0.000 0.996 33 E CA 0.689 56.948 56.400 -0.234 0.000 0.840 33 E CB -0.037 29.548 29.700 -0.192 0.000 0.772 33 E HN 0.434 nan 8.360 nan 0.000 0.491 34 A N 1.416 124.021 122.820 -0.358 0.000 2.019 34 A HA -0.140 4.180 4.320 0.000 0.000 0.219 34 A C 2.330 179.690 177.584 -0.374 0.000 1.164 34 A CA 1.476 53.252 52.037 -0.436 0.000 0.644 34 A CB -0.484 18.370 19.000 -0.243 0.000 0.805 34 A HN 0.306 nan 8.150 nan 0.000 0.449 35 A N -0.512 121.985 122.820 -0.538 0.000 1.851 35 A HA -0.134 4.186 4.320 0.000 0.000 0.216 35 A C 2.453 179.877 177.584 -0.268 0.000 1.195 35 A CA 2.209 53.722 52.037 -0.873 0.000 0.622 35 A CB -1.040 17.131 19.000 -1.382 0.000 0.831 35 A HN 0.445 nan 8.150 nan 0.000 0.444 36 S N -0.570 115.021 115.700 -0.183 0.000 2.428 36 S HA -0.076 4.394 4.470 0.000 0.000 0.230 36 S C 1.862 176.463 174.600 0.002 0.000 1.014 36 S CA 1.254 59.448 58.200 -0.011 0.000 0.957 36 S CB -0.186 62.997 63.200 -0.028 0.000 0.784 36 S HN 0.572 nan 8.310 nan 0.000 0.499 37 K N 0.804 121.147 120.400 -0.095 0.000 2.148 37 K HA 0.045 4.365 4.320 0.000 0.000 0.204 37 K C 1.774 178.455 176.600 0.135 0.000 1.050 37 K CA 0.994 57.246 56.287 -0.058 0.000 0.942 37 K CB -0.214 32.071 32.500 -0.360 0.000 0.724 37 K HN 0.369 nan 8.250 nan 0.000 0.446 38 I N -0.036 120.644 120.570 0.183 0.000 2.333 38 I HA -0.109 4.061 4.170 0.000 0.000 0.246 38 I C 1.349 177.632 176.117 0.275 0.000 1.106 38 I CA 0.902 62.387 61.300 0.309 0.000 1.411 38 I CB -0.069 38.172 38.000 0.402 0.000 1.082 38 I HN 0.354 nan 8.210 nan 0.000 0.420 39 G N -0.059 108.936 108.800 0.325 0.000 2.265 39 G HA2 0.127 4.087 3.960 0.000 0.000 0.246 39 G HA3 0.127 4.087 3.960 0.000 0.000 0.246 39 G C -0.809 174.291 174.900 0.333 0.000 1.299 39 G CA -0.395 44.856 45.100 0.252 0.000 1.117 39 G HN 0.409 nan 8.290 nan 0.000 0.485 40 A N 0.267 123.163 122.820 0.126 0.000 2.477 40 A HA 0.662 4.982 4.320 0.000 0.000 0.246 40 A C 1.336 178.700 177.584 -0.366 0.000 1.078 40 A CA 1.474 53.500 52.037 -0.019 0.000 0.770 40 A CB 0.011 18.976 19.000 -0.058 0.000 1.011 40 A HN 2.313 nan 8.150 nan 0.000 0.494 41 G N 1.776 110.000 108.800 -0.960 0.000 2.525 41 G HA2 0.489 4.449 3.960 0.000 0.000 0.276 41 G HA3 0.489 4.449 3.960 0.000 0.000 0.276 41 G C -1.849 172.549 174.900 -0.836 0.000 1.388 41 G CA -0.673 43.265 45.100 -1.937 0.000 1.050 41 G HN 0.698 nan 8.290 nan 0.000 0.520 42 P HA 0.170 nan 4.420 nan 0.000 0.274 42 P C -0.844 176.022 177.300 -0.723 0.000 1.260 42 P CA -0.057 62.618 63.100 -0.707 0.000 0.793 42 P CB 0.849 32.379 31.700 -0.283 0.000 1.048 43 W N -1.061 120.227 121.300 -0.020 0.000 2.819 43 W HA 0.355 5.015 4.660 0.000 0.000 0.337 43 W C -0.997 175.486 176.519 -0.061 0.000 1.077 43 W CA -0.665 56.664 57.345 -0.027 0.000 1.226 43 W CB 1.989 31.437 29.460 -0.020 0.000 1.419 43 W HN -0.048 nan 8.180 nan 0.000 0.502 44 V N 3.582 123.585 119.914 0.148 0.000 2.432 44 V HA 0.285 4.405 4.120 0.000 0.000 0.275 44 V C 0.173 176.251 176.094 -0.027 0.000 1.043 44 V CA -0.733 61.582 62.300 0.025 0.000 0.925 44 V CB 0.824 32.658 31.823 0.017 0.000 0.985 44 V HN 0.316 nan 8.190 nan 0.000 0.466 45 V N 2.725 122.513 119.914 -0.211 0.000 2.495 45 V HA 0.764 4.884 4.120 0.000 0.000 0.298 45 V C -0.597 175.268 176.094 -0.380 0.000 1.031 45 V CA -0.886 61.204 62.300 -0.350 0.000 0.871 45 V CB 1.495 32.906 31.823 -0.686 0.000 0.988 45 V HN 0.895 nan 8.190 nan 0.000 0.432 46 K N 3.749 124.096 120.400 -0.089 0.000 2.507 46 K HA 0.576 4.896 4.320 0.000 0.000 0.251 46 K C -1.119 175.550 176.600 0.115 0.000 0.943 46 K CA -0.448 55.856 56.287 0.029 0.000 0.794 46 K CB 2.028 34.538 32.500 0.018 0.000 1.188 46 K HN 0.772 nan 8.250 nan 0.000 0.428 47 C N 2.672 122.026 119.300 0.091 0.000 2.642 47 C HA 0.051 4.511 4.460 0.000 0.000 0.420 47 C C 0.351 175.332 174.990 -0.016 0.000 1.349 47 C CA -0.313 58.677 59.018 -0.047 0.000 1.821 47 C CB -0.366 27.166 27.740 -0.345 0.000 2.637 47 C HN 0.572 nan 8.230 nan 0.000 0.605 48 Q N 2.571 122.362 119.800 -0.015 0.000 2.398 48 Q HA 0.535 4.875 4.340 0.000 0.000 0.251 48 Q C -0.271 175.788 176.000 0.099 0.000 0.999 48 Q CA -0.008 55.820 55.803 0.042 0.000 0.874 48 Q CB 1.253 29.950 28.738 -0.069 0.000 1.215 48 Q HN 0.740 nan 8.270 nan 0.000 0.470 49 V N -1.110 118.931 119.914 0.212 0.000 3.078 49 V HA 0.401 4.521 4.120 0.000 0.000 0.311 49 V C 0.777 176.997 176.094 0.210 0.000 1.138 49 V CA -0.787 61.632 62.300 0.199 0.000 1.007 49 V CB 1.788 33.635 31.823 0.040 0.000 1.045 49 V HN 0.807 nan 8.190 nan 0.000 0.432 50 H N 1.625 120.685 119.070 -0.017 0.000 2.387 50 H HA 0.202 4.758 4.556 0.000 0.000 0.299 50 H C 1.566 176.840 175.328 -0.090 0.000 1.090 50 H CA 0.932 56.903 56.048 -0.129 0.000 1.332 50 H CB 0.287 29.934 29.762 -0.192 0.000 1.386 50 H HN 0.943 nan 8.280 nan 0.000 0.516 51 A N 1.233 124.079 122.820 0.043 0.000 2.466 51 A HA 0.354 4.674 4.320 0.000 0.000 0.238 51 A C 1.031 178.567 177.584 -0.081 0.000 1.074 51 A CA 0.338 52.344 52.037 -0.051 0.000 0.774 51 A CB 0.048 18.996 19.000 -0.087 0.000 1.015 51 A HN 0.394 nan 8.150 nan 0.000 0.498 52 G N -1.198 107.508 108.800 -0.156 0.000 2.532 52 G HA2 0.549 4.509 3.960 0.000 0.000 0.291 52 G HA3 0.549 4.509 3.960 0.000 0.000 0.291 52 G C 0.995 175.756 174.900 -0.233 0.000 1.349 52 G CA -0.093 44.921 45.100 -0.143 0.000 1.038 52 G HN 2.261 nan 8.290 nan 0.000 0.518 53 G N -1.213 107.533 108.800 -0.090 0.000 2.160 53 G HA2 -0.278 3.682 3.960 0.000 0.000 0.251 53 G HA3 -0.278 3.682 3.960 0.000 0.000 0.251 53 G C 1.221 176.141 174.900 0.033 0.000 1.008 53 G CA 0.833 45.961 45.100 0.046 0.000 0.724 53 G HN 0.724 nan 8.290 nan 0.000 0.514 54 R N -0.052 120.443 120.500 -0.009 0.000 2.115 54 R HA 0.062 4.402 4.340 0.000 0.000 0.230 54 R C 2.951 179.252 176.300 0.001 0.000 1.111 54 R CA 1.377 57.455 56.100 -0.037 0.000 0.976 54 R CB -0.359 29.907 30.300 -0.057 0.000 0.870 54 R HN 0.423 nan 8.270 nan 0.000 0.445 55 G N 1.496 110.322 108.800 0.042 0.000 2.433 55 G HA2 -0.262 3.698 3.960 0.000 0.000 0.216 55 G HA3 -0.262 3.698 3.960 0.000 0.000 0.216 55 G C 1.223 176.173 174.900 0.083 0.000 1.186 55 G CA 0.488 45.625 45.100 0.062 0.000 0.779 55 G HN 0.197 nan 8.290 nan 0.000 0.543 56 K N 0.576 121.038 120.400 0.103 0.000 2.211 56 K HA 0.006 4.326 4.320 0.000 0.000 0.204 56 K C 2.443 179.110 176.600 0.112 0.000 1.047 56 K CA 0.904 57.258 56.287 0.113 0.000 0.935 56 K CB -0.104 32.484 32.500 0.146 0.000 0.728 56 K HN 0.311 nan 8.250 nan 0.000 0.452 57 A N -0.077 122.801 122.820 0.096 0.000 2.275 57 A HA 0.247 4.567 4.320 0.000 0.000 0.212 57 A C 1.237 178.901 177.584 0.133 0.000 1.201 57 A CA 0.728 52.825 52.037 0.099 0.000 0.843 57 A CB 0.010 19.041 19.000 0.051 0.000 0.873 57 A HN 0.382 nan 8.150 nan 0.000 0.492 58 G N -1.903 106.981 108.800 0.139 0.000 2.176 58 G HA2 -0.165 3.795 3.960 0.000 0.000 0.253 58 G HA3 -0.165 3.795 3.960 0.000 0.000 0.253 58 G C 1.065 176.093 174.900 0.213 0.000 0.979 58 G CA 0.286 45.533 45.100 0.245 0.000 0.641 58 G HN 1.320 nan 8.290 nan 0.000 0.530 59 G N -0.761 107.996 108.800 -0.071 0.000 3.026 59 G HA2 0.452 4.412 3.960 0.000 0.000 0.208 59 G HA3 0.452 4.412 3.960 0.000 0.000 0.208 59 G C 0.172 175.121 174.900 0.080 0.000 1.169 59 G CA 0.897 45.838 45.100 -0.265 0.000 0.788 59 G HN 1.133 nan 8.290 nan 0.000 0.533 60 V N 0.604 120.588 119.914 0.117 0.000 2.612 60 V HA 0.528 4.648 4.120 0.000 0.000 0.301 60 V C -1.052 175.050 176.094 0.013 0.000 1.059 60 V CA -1.011 61.303 62.300 0.022 0.000 0.886 60 V CB 2.133 33.965 31.823 0.016 0.000 1.007 60 V HN -0.019 nan 8.190 nan 0.000 0.426 61 K N 2.910 123.220 120.400 -0.150 0.000 2.477 61 K HA 0.695 5.015 4.320 0.000 0.000 0.255 61 K C -1.332 175.193 176.600 -0.124 0.000 0.952 61 K CA -0.742 55.489 56.287 -0.094 0.000 0.826 61 K CB 2.876 35.329 32.500 -0.079 0.000 1.331 61 K HN 0.348 nan 8.250 nan 0.000 0.437 62 V N 2.495 122.387 119.914 -0.038 0.000 2.328 62 V HA 0.356 4.476 4.120 0.000 0.000 0.278 62 V C 0.103 176.203 176.094 0.010 0.000 1.021 62 V CA -0.846 61.442 62.300 -0.019 0.000 0.838 62 V CB 1.251 33.066 31.823 -0.013 0.000 0.999 62 V HN 0.554 nan 8.190 nan 0.000 0.447 63 V N 2.649 122.594 119.914 0.053 0.000 3.096 63 V HA 0.740 4.861 4.120 0.000 0.000 0.319 63 V C 0.172 176.364 176.094 0.162 0.000 1.103 63 V CA -0.664 61.703 62.300 0.112 0.000 1.016 63 V CB 2.248 34.153 31.823 0.137 0.000 1.090 63 V HN 0.828 nan 8.190 nan 0.000 0.449 64 N N -0.067 118.730 118.700 0.161 0.000 2.299 64 N HA 0.300 5.040 4.740 0.000 0.000 0.246 64 N C -0.252 175.458 175.510 0.332 0.000 1.254 64 N CA 0.290 53.396 53.050 0.093 0.000 0.879 64 N CB 0.487 38.952 38.487 -0.038 0.000 1.214 64 N HN 1.053 nan 8.380 nan 0.000 0.510 65 S N -1.283 114.705 115.700 0.480 0.000 2.536 65 S HA 0.404 4.874 4.470 0.000 0.000 0.271 65 S C 0.339 175.058 174.600 0.198 0.000 1.134 65 S CA -0.878 57.553 58.200 0.384 0.000 0.897 65 S CB 2.163 65.473 63.200 0.184 0.000 1.094 65 S HN 0.022 nan 8.310 nan 0.000 0.473 66 K N 1.055 121.468 120.400 0.021 0.000 2.113 66 K HA -0.178 4.142 4.320 0.000 0.000 0.208 66 K C 1.356 177.923 176.600 -0.056 0.000 1.047 66 K CA 2.130 58.318 56.287 -0.165 0.000 0.928 66 K CB -0.255 32.152 32.500 -0.154 0.000 0.716 66 K HN 0.657 nan 8.250 nan 0.000 0.446 67 E N 1.030 121.235 120.200 0.009 0.000 2.085 67 E HA -0.180 4.170 4.350 0.000 0.000 0.194 67 E C 1.595 178.225 176.600 0.049 0.000 0.994 67 E CA 1.396 57.810 56.400 0.024 0.000 0.801 67 E CB -0.196 29.525 29.700 0.035 0.000 0.743 67 E HN 0.256 nan 8.360 nan 0.000 0.453 68 D N -0.103 120.346 120.400 0.081 0.000 2.183 68 D HA -0.039 4.601 4.640 0.000 0.000 0.203 68 D C 1.976 178.358 176.300 0.136 0.000 0.969 68 D CA 0.533 54.603 54.000 0.116 0.000 0.842 68 D CB -0.096 40.786 40.800 0.136 0.000 0.957 68 D HN 0.182 nan 8.370 nan 0.000 0.484 69 I N 0.786 121.402 120.570 0.076 0.000 2.142 69 I HA -0.281 3.889 4.170 0.000 0.000 0.240 69 I C 2.619 178.801 176.117 0.108 0.000 1.078 69 I CA 1.033 62.364 61.300 0.052 0.000 1.343 69 I CB -0.177 37.755 38.000 -0.113 0.000 1.046 69 I HN -0.055 nan 8.210 nan 0.000 0.405 70 R N 1.477 122.002 120.500 0.041 0.000 2.091 70 R HA -0.195 4.145 4.340 0.000 0.000 0.238 70 R C 2.300 178.644 176.300 0.073 0.000 1.136 70 R CA 1.820 57.943 56.100 0.039 0.000 0.959 70 R CB -0.360 29.939 30.300 -0.003 0.000 0.856 70 R HN 0.344 nan 8.270 nan 0.000 0.437 71 A N 0.315 123.187 122.820 0.088 0.000 1.902 71 A HA -0.164 4.156 4.320 0.000 0.000 0.217 71 A C 2.060 179.710 177.584 0.110 0.000 1.181 71 A CA 1.334 53.415 52.037 0.073 0.000 0.623 71 A CB -0.839 18.206 19.000 0.075 0.000 0.818 71 A HN 0.567 nan 8.150 nan 0.000 0.443 72 F N 0.982 120.967 119.950 0.058 0.000 2.102 72 F HA -0.034 4.494 4.527 0.000 0.000 0.298 72 F C 2.504 178.407 175.800 0.173 0.000 1.105 72 F CA 1.236 59.320 58.000 0.140 0.000 1.239 72 F CB -0.426 38.687 39.000 0.189 0.000 0.991 72 F HN 0.245 nan 8.300 nan 0.000 0.474 73 A N -0.024 122.997 122.820 0.335 0.000 1.908 73 A HA -0.236 4.084 4.320 0.000 0.000 0.218 73 A C 2.153 179.761 177.584 0.039 0.000 1.181 73 A CA 1.990 54.143 52.037 0.193 0.000 0.627 73 A CB -0.994 18.095 19.000 0.148 0.000 0.818 73 A HN 0.557 nan 8.150 nan 0.000 0.445 74 E N -0.765 119.436 120.200 0.000 0.000 2.110 74 E HA -0.216 4.135 4.350 0.000 0.000 0.193 74 E C 2.002 178.518 176.600 -0.140 0.000 0.988 74 E CA 1.178 57.546 56.400 -0.054 0.000 0.804 74 E CB -0.150 29.523 29.700 -0.045 0.000 0.745 74 E HN 0.684 nan 8.360 nan 0.000 0.458 75 N N -0.534 118.022 118.700 -0.240 0.000 2.188 75 N HA -0.158 4.582 4.740 0.000 0.000 0.184 75 N C 1.082 176.214 175.510 -0.631 0.000 1.018 75 N CA 1.361 54.112 53.050 -0.497 0.000 0.858 75 N CB -0.037 38.025 38.487 -0.707 0.000 0.989 75 N HN 0.200 nan 8.380 nan 0.000 0.426 76 W N 0.063 121.178 121.300 -0.308 0.000 2.683 76 W HA 0.377 5.038 4.660 0.000 0.000 0.267 76 W C 0.022 176.450 176.519 -0.152 0.000 1.243 76 W CA -0.709 56.474 57.345 -0.270 0.000 1.380 76 W CB -0.053 29.149 29.460 -0.430 0.000 1.063 76 W HN -0.145 nan 8.180 nan 0.000 0.599 77 L N 1.729 123.009 121.223 0.094 0.000 2.559 77 L HA 0.108 4.448 4.340 0.000 0.000 0.274 77 L C 1.522 178.410 176.870 0.029 0.000 1.205 77 L CA 1.349 56.222 54.840 0.054 0.000 0.907 77 L CB -0.215 41.858 42.059 0.023 0.000 1.153 77 L HN 0.483 nan 8.230 nan 0.000 0.490 78 G N 2.202 111.023 108.800 0.035 0.000 2.179 78 G HA2 -0.307 3.653 3.960 0.000 0.000 0.260 78 G HA3 -0.307 3.653 3.960 0.000 0.000 0.260 78 G C 0.245 175.164 174.900 0.032 0.000 0.977 78 G CA 0.471 45.584 45.100 0.022 0.000 0.641 78 G HN 0.607 nan 8.290 nan 0.000 0.533 79 K N 0.231 120.671 120.400 0.067 0.000 2.139 79 K HA 0.685 5.005 4.320 0.000 0.000 0.243 79 K C 0.290 176.980 176.600 0.150 0.000 0.983 79 K CA -1.032 55.306 56.287 0.086 0.000 0.890 79 K CB 0.732 33.267 32.500 0.057 0.000 1.090 79 K HN 0.198 nan 8.250 nan 0.000 0.445 80 R N 1.859 122.445 120.500 0.143 0.000 2.407 80 R HA 0.314 4.654 4.340 0.000 0.000 0.303 80 R C -0.924 175.498 176.300 0.203 0.000 0.981 80 R CA -0.973 55.206 56.100 0.132 0.000 0.905 80 R CB 1.007 31.355 30.300 0.080 0.000 1.099 80 R HN 0.351 nan 8.270 nan 0.000 0.459 81 L N 3.762 125.056 121.223 0.117 0.000 2.272 81 L HA 0.326 4.666 4.340 0.000 0.000 0.289 81 L C -0.939 175.950 176.870 0.031 0.000 1.032 81 L CA -0.427 54.442 54.840 0.048 0.000 0.810 81 L CB 1.690 43.627 42.059 -0.203 0.000 1.205 81 L HN 0.303 nan 8.230 nan 0.000 0.422 82 V N 4.656 124.614 119.914 0.072 0.000 2.427 82 V HA 0.709 4.829 4.120 0.000 0.000 0.286 82 V C 0.413 176.530 176.094 0.038 0.000 1.034 82 V CA -0.009 62.323 62.300 0.053 0.000 0.893 82 V CB 1.454 33.323 31.823 0.077 0.000 0.982 82 V HN 0.960 nan 8.190 nan 0.000 0.452 83 T N 1.088 115.647 114.554 0.008 0.000 2.864 83 T HA 0.417 4.767 4.350 0.000 0.000 0.289 83 T C 0.540 175.251 174.700 0.019 0.000 1.082 83 T CA -0.356 61.747 62.100 0.004 0.000 1.009 83 T CB 1.317 70.127 68.868 -0.096 0.000 1.234 83 T HN 0.627 nan 8.240 nan 0.000 0.526 84 Y N -0.167 120.146 120.300 0.022 0.000 2.680 84 Y HA 0.236 4.786 4.550 0.000 0.000 0.303 84 Y C 1.758 177.668 175.900 0.016 0.000 1.166 84 Y CA 0.580 58.692 58.100 0.019 0.000 1.344 84 Y CB -0.544 37.927 38.460 0.018 0.000 1.002 84 Y HN 0.619 nan 8.280 nan 0.000 0.537 85 Q N 0.802 120.359 119.800 -0.405 0.000 2.247 85 Q HA 0.156 4.496 4.340 0.000 0.000 0.211 85 Q C 0.301 176.218 176.000 -0.137 0.000 0.861 85 Q CA 0.440 56.046 55.803 -0.329 0.000 0.949 85 Q CB 0.735 29.173 28.738 -0.498 0.000 1.115 85 Q HN 0.581 nan 8.270 nan 0.000 0.507 86 T N -1.832 112.672 114.554 -0.083 0.000 2.938 86 T HA 0.367 4.717 4.350 0.000 0.000 0.285 86 T C -0.138 174.561 174.700 -0.003 0.000 1.028 86 T CA -0.936 61.143 62.100 -0.034 0.000 1.005 86 T CB 1.644 70.499 68.868 -0.022 0.000 1.157 86 T HN 0.028 nan 8.240 nan 0.000 0.550 87 D N 0.057 120.462 120.400 0.009 0.000 2.433 87 D HA 0.438 5.078 4.640 0.000 0.000 0.255 87 D C 1.543 177.861 176.300 0.030 0.000 1.226 87 D CA -0.328 53.684 54.000 0.021 0.000 1.015 87 D CB 0.017 40.830 40.800 0.022 0.000 1.091 87 D HN 0.669 nan 8.370 nan 0.000 0.527 88 A N -0.328 122.513 122.820 0.035 0.000 2.186 88 A HA -0.189 4.131 4.320 0.000 0.000 0.219 88 A C 1.660 179.269 177.584 0.041 0.000 1.159 88 A CA 1.238 53.299 52.037 0.040 0.000 0.680 88 A CB -1.040 17.983 19.000 0.038 0.000 0.787 88 A HN 0.566 nan 8.150 nan 0.000 0.467 89 N N -0.974 117.748 118.700 0.037 0.000 2.353 89 N HA 0.306 5.046 4.740 0.000 0.000 0.185 89 N C 1.001 176.535 175.510 0.040 0.000 1.098 89 N CA 1.074 54.147 53.050 0.039 0.000 0.872 89 N CB 0.159 38.668 38.487 0.037 0.000 0.970 89 N HN 0.615 nan 8.380 nan 0.000 0.467 90 G N 0.220 109.042 108.800 0.036 0.000 2.682 90 G HA2 -0.291 3.669 3.960 0.000 0.000 0.256 90 G HA3 -0.291 3.669 3.960 0.000 0.000 0.256 90 G C -0.661 174.252 174.900 0.022 0.000 1.333 90 G CA -0.386 44.733 45.100 0.031 0.000 0.904 90 G HN 0.333 nan 8.290 nan 0.000 0.569 91 Q N 0.576 120.385 119.800 0.016 0.000 2.372 91 Q HA 0.511 4.851 4.340 0.000 0.000 0.273 91 Q C -2.384 173.627 176.000 0.019 0.000 1.078 91 Q CA -1.794 54.012 55.803 0.006 0.000 0.806 91 Q CB 3.238 31.968 28.738 -0.014 0.000 1.332 91 Q HN 0.566 nan 8.270 nan 0.000 0.435 92 P HA 0.007 nan 4.420 nan 0.000 0.271 92 P C -0.702 176.612 177.300 0.023 0.000 1.216 92 P CA -0.031 63.087 63.100 0.030 0.000 0.771 92 P CB 0.794 32.507 31.700 0.022 0.000 0.864 93 V N 4.856 124.793 119.914 0.039 0.000 2.348 93 V HA 0.182 4.302 4.120 0.000 0.000 0.270 93 V C 1.158 177.257 176.094 0.009 0.000 1.037 93 V CA -0.059 62.251 62.300 0.016 0.000 0.872 93 V CB 0.209 32.063 31.823 0.053 0.000 1.002 93 V HN 0.552 nan 8.190 nan 0.000 0.464 94 N N 3.338 122.018 118.700 -0.034 0.000 2.181 94 N HA 0.166 4.906 4.740 0.000 0.000 0.207 94 N C 0.126 175.587 175.510 -0.081 0.000 1.182 94 N CA 0.043 53.069 53.050 -0.039 0.000 0.893 94 N CB 1.426 39.895 38.487 -0.029 0.000 1.032 94 N HN 0.615 nan 8.380 nan 0.000 0.513 95 Q N 0.250 119.977 119.800 -0.123 0.000 2.345 95 Q HA 0.496 4.836 4.340 0.000 0.000 0.275 95 Q C -1.330 174.607 176.000 -0.105 0.000 1.063 95 Q CA -0.353 55.342 55.803 -0.180 0.000 0.819 95 Q CB 2.734 31.250 28.738 -0.369 0.000 1.356 95 Q HN -0.039 nan 8.270 nan 0.000 0.418 96 I N 2.783 123.316 120.570 -0.061 0.000 2.406 96 I HA 0.330 4.500 4.170 0.000 0.000 0.290 96 I C -0.936 175.170 176.117 -0.018 0.000 0.999 96 I CA -0.835 60.494 61.300 0.047 0.000 1.124 96 I CB 1.349 39.441 38.000 0.153 0.000 1.289 96 I HN 0.554 nan 8.210 nan 0.000 0.441 97 L N 8.404 129.631 121.223 0.006 0.000 2.276 97 L HA 0.508 4.848 4.340 0.000 0.000 0.286 97 L C -0.666 176.220 176.870 0.026 0.000 1.061 97 L CA -0.084 54.756 54.840 0.000 0.000 0.807 97 L CB 1.369 43.455 42.059 0.045 0.000 1.177 97 L HN 0.296 nan 8.230 nan 0.000 0.429 98 V N 5.936 125.879 119.914 0.047 0.000 2.378 98 V HA 0.545 4.665 4.120 0.000 0.000 0.288 98 V C -0.274 175.894 176.094 0.123 0.000 1.016 98 V CA -0.499 61.838 62.300 0.062 0.000 0.840 98 V CB 1.138 32.976 31.823 0.026 0.000 0.994 98 V HN 0.916 nan 8.190 nan 0.000 0.431 99 E N 3.932 124.210 120.200 0.130 0.000 2.392 99 E HA 0.863 5.213 4.350 0.000 0.000 0.269 99 E C -0.485 176.233 176.600 0.197 0.000 0.924 99 E CA -1.138 55.349 56.400 0.146 0.000 0.784 99 E CB 2.132 31.881 29.700 0.082 0.000 1.292 99 E HN 0.622 nan 8.360 nan 0.000 0.447 100 A N 0.929 123.853 122.820 0.173 0.000 2.483 100 A HA 0.480 4.800 4.320 0.000 0.000 0.238 100 A C 0.406 178.027 177.584 0.062 0.000 1.070 100 A CA 0.266 52.386 52.037 0.138 0.000 0.770 100 A CB -0.011 19.048 19.000 0.097 0.000 1.008 100 A HN 0.726 nan 8.150 nan 0.000 0.497 101 A N 1.695 124.512 122.820 -0.004 0.000 2.386 101 A HA 0.572 4.892 4.320 0.000 0.000 0.248 101 A C 0.517 178.092 177.584 -0.016 0.000 1.082 101 A CA 0.256 52.276 52.037 -0.028 0.000 0.789 101 A CB 0.007 18.950 19.000 -0.094 0.000 1.025 101 A HN 0.895 nan 8.150 nan 0.000 0.490 102 T N 1.543 116.092 114.554 -0.008 0.000 2.861 102 T HA 0.371 4.721 4.350 0.000 0.000 0.287 102 T C -1.180 173.517 174.700 -0.006 0.000 1.003 102 T CA -0.500 61.600 62.100 -0.001 0.000 0.977 102 T CB 1.141 70.016 68.868 0.013 0.000 0.996 102 T HN 0.581 nan 8.240 nan 0.000 0.448 103 D N 3.129 123.525 120.400 -0.006 0.000 2.374 103 D HA 0.225 4.865 4.640 0.000 0.000 0.240 103 D C 0.169 176.470 176.300 0.003 0.000 1.229 103 D CA -0.024 53.973 54.000 -0.006 0.000 0.895 103 D CB 0.583 41.378 40.800 -0.008 0.000 1.046 103 D HN 0.449 nan 8.370 nan 0.000 0.498 104 I N 1.914 122.487 120.570 0.006 0.000 2.379 104 I HA 0.108 4.278 4.170 0.000 0.000 0.290 104 I C 1.329 177.454 176.117 0.013 0.000 1.063 104 I CA -0.265 61.042 61.300 0.012 0.000 1.351 104 I CB 1.441 39.450 38.000 0.016 0.000 1.410 104 I HN 0.324 nan 8.210 nan 0.000 0.505 105 A N 6.512 129.341 122.820 0.015 0.000 1.942 105 A HA 0.182 4.502 4.320 0.000 0.000 0.209 105 A C 0.887 178.482 177.584 0.019 0.000 1.214 105 A CA 0.738 52.783 52.037 0.014 0.000 0.686 105 A CB 0.367 19.375 19.000 0.014 0.000 0.871 105 A HN 0.688 nan 8.150 nan 0.000 0.460 106 K N 0.090 120.504 120.400 0.023 0.000 2.546 106 K HA 0.384 4.704 4.320 0.000 0.000 0.264 106 K C -1.811 174.812 176.600 0.037 0.000 0.937 106 K CA -0.419 55.885 56.287 0.028 0.000 0.833 106 K CB 1.654 34.170 32.500 0.026 0.000 1.378 106 K HN 0.280 nan 8.250 nan 0.000 0.432 107 E N 3.791 124.017 120.200 0.043 0.000 2.133 107 E HA 0.363 4.713 4.350 0.000 0.000 0.274 107 E C -0.690 175.954 176.600 0.073 0.000 0.930 107 E CA -0.557 55.876 56.400 0.056 0.000 0.770 107 E CB 1.455 31.189 29.700 0.056 0.000 1.104 107 E HN 0.327 nan 8.360 nan 0.000 0.403 108 L N 2.074 123.350 121.223 0.088 0.000 2.271 108 L HA 0.563 4.903 4.340 0.000 0.000 0.265 108 L C -0.928 176.040 176.870 0.164 0.000 1.013 108 L CA -1.303 53.611 54.840 0.124 0.000 0.820 108 L CB 1.026 43.164 42.059 0.131 0.000 1.352 108 L HN 0.513 nan 8.230 nan 0.000 0.443 109 Y N 1.337 121.686 120.300 0.080 0.000 2.376 109 Y HA 0.688 5.239 4.550 0.000 0.000 0.340 109 Y C -1.467 174.510 175.900 0.129 0.000 0.965 109 Y CA -0.970 57.178 58.100 0.079 0.000 1.078 109 Y CB 1.760 40.247 38.460 0.045 0.000 1.193 109 Y HN 0.369 nan 8.280 nan 0.000 0.452 110 L N 5.802 126.804 121.223 -0.368 0.000 2.438 110 L HA 0.967 5.308 4.340 0.000 0.000 0.270 110 L C -0.871 175.804 176.870 -0.326 0.000 0.972 110 L CA -0.070 54.742 54.840 -0.047 0.000 0.831 110 L CB 1.989 44.079 42.059 0.052 0.000 1.273 110 L HN 0.802 nan 8.230 nan 0.000 0.405 111 G N 2.691 111.482 108.800 -0.014 0.000 2.682 111 G HA2 0.930 4.890 3.960 0.000 0.000 0.290 111 G HA3 0.930 4.890 3.960 0.000 0.000 0.290 111 G C -2.099 172.677 174.900 -0.206 0.000 1.425 111 G CA -0.203 44.846 45.100 -0.085 0.000 0.807 111 G HN 1.071 nan 8.290 nan 0.000 0.482 112 A N -1.083 121.526 122.820 -0.351 0.000 2.589 112 A HA 0.938 5.258 4.320 0.000 0.000 0.296 112 A C -0.631 176.823 177.584 -0.217 0.000 1.062 112 A CA -0.017 51.622 52.037 -0.663 0.000 0.686 112 A CB 1.483 19.357 19.000 -1.876 0.000 1.282 112 A HN 2.288 nan 8.150 nan 0.000 0.404 113 V N -1.569 118.223 119.914 -0.202 0.000 3.202 113 V HA 0.855 4.975 4.120 0.000 0.000 0.306 113 V C -0.722 175.345 176.094 -0.045 0.000 1.283 113 V CA -0.936 61.376 62.300 0.021 0.000 1.065 113 V CB 1.409 33.241 31.823 0.014 0.000 1.079 113 V HN 0.934 nan 8.190 nan 0.000 0.448 114 V N 2.298 122.268 119.914 0.093 0.000 2.385 114 V HA 0.325 4.445 4.120 0.000 0.000 0.269 114 V C -0.135 175.966 176.094 0.012 0.000 1.043 114 V CA 0.163 62.492 62.300 0.048 0.000 0.906 114 V CB 0.758 32.649 31.823 0.113 0.000 0.995 114 V HN 0.999 nan 8.190 nan 0.000 0.467 115 D N 5.099 125.491 120.400 -0.013 0.000 2.325 115 D HA 0.165 4.805 4.640 0.000 0.000 0.251 115 D C 1.164 177.467 176.300 0.004 0.000 1.196 115 D CA -0.200 53.797 54.000 -0.006 0.000 0.866 115 D CB 0.956 41.751 40.800 -0.009 0.000 1.101 115 D HN 0.409 nan 8.370 nan 0.000 0.476 116 R N 2.217 122.720 120.500 0.006 0.000 2.153 116 R HA -0.071 4.269 4.340 0.000 0.000 0.218 116 R C 1.911 178.216 176.300 0.008 0.000 1.072 116 R CA 0.395 56.500 56.100 0.009 0.000 0.990 116 R CB -0.019 30.285 30.300 0.007 0.000 0.889 116 R HN 0.369 nan 8.270 nan 0.000 0.452 117 S N 0.757 116.461 115.700 0.006 0.000 2.371 117 S HA -0.097 4.373 4.470 0.000 0.000 0.224 117 S C 1.915 176.521 174.600 0.009 0.000 1.029 117 S CA 1.675 59.878 58.200 0.006 0.000 0.978 117 S CB 0.028 63.230 63.200 0.004 0.000 0.833 117 S HN 0.414 nan 8.310 nan 0.000 0.466 118 S N 0.295 116.001 115.700 0.010 0.000 2.548 118 S HA 0.293 4.763 4.470 0.000 0.000 0.215 118 S C 0.490 175.099 174.600 0.015 0.000 0.976 118 S CA -0.195 58.014 58.200 0.014 0.000 0.908 118 S CB -0.370 62.840 63.200 0.016 0.000 0.781 118 S HN 0.599 nan 8.310 nan 0.000 0.519 119 R N 1.038 121.546 120.500 0.013 0.000 3.267 119 R HA -0.100 4.240 4.340 0.000 0.000 0.254 119 R C -0.866 175.445 176.300 0.017 0.000 0.993 119 R CA 0.467 56.577 56.100 0.017 0.000 0.670 119 R CB -1.509 28.802 30.300 0.019 0.000 1.125 119 R HN 0.366 nan 8.270 nan 0.000 0.434 120 R N -0.585 119.920 120.500 0.008 0.000 2.739 120 R HA 0.375 4.715 4.340 0.000 0.000 0.271 120 R C -0.520 175.756 176.300 -0.040 0.000 1.010 120 R CA -1.081 55.018 56.100 -0.001 0.000 0.897 120 R CB 1.451 31.757 30.300 0.010 0.000 1.236 120 R HN -0.026 nan 8.270 nan 0.000 0.466 121 V N 2.138 121.999 119.914 -0.088 0.000 2.470 121 V HA 0.178 4.298 4.120 0.000 0.000 0.276 121 V C 0.130 176.127 176.094 -0.161 0.000 1.040 121 V CA -0.230 61.910 62.300 -0.267 0.000 1.008 121 V CB 1.212 32.764 31.823 -0.451 0.000 0.990 121 V HN 0.338 nan 8.190 nan 0.000 0.477 122 V N 6.491 126.298 119.914 -0.178 0.000 2.448 122 V HA 0.483 4.603 4.120 0.000 0.000 0.295 122 V C -0.442 175.613 176.094 -0.065 0.000 1.025 122 V CA -0.557 61.722 62.300 -0.035 0.000 0.859 122 V CB 1.647 33.462 31.823 -0.014 0.000 0.988 122 V HN 0.632 nan 8.190 nan 0.000 0.431 123 F N 5.694 125.650 119.950 0.010 0.000 2.399 123 F HA 0.713 5.240 4.527 0.000 0.000 0.334 123 F C 0.390 176.262 175.800 0.119 0.000 1.097 123 F CA -0.512 57.538 58.000 0.084 0.000 1.076 123 F CB 1.711 40.857 39.000 0.243 0.000 1.162 123 F HN 0.431 nan 8.300 nan 0.000 0.495 124 M N 2.754 122.523 119.600 0.283 0.000 2.518 124 M HA 0.942 5.422 4.480 0.000 0.000 0.300 124 M C -1.780 174.739 176.300 0.365 0.000 1.175 124 M CA -0.755 54.699 55.300 0.256 0.000 0.890 124 M CB 2.277 34.963 32.600 0.144 0.000 1.710 124 M HN 0.556 nan 8.290 nan 0.000 0.453 125 A N 1.575 124.578 122.820 0.305 0.000 2.498 125 A HA 0.911 5.231 4.320 0.000 0.000 0.298 125 A C -1.146 176.563 177.584 0.207 0.000 1.075 125 A CA -0.623 51.622 52.037 0.347 0.000 0.714 125 A CB 2.123 21.335 19.000 0.354 0.000 1.299 125 A HN 0.975 nan 8.150 nan 0.000 0.407 126 S N -0.950 114.882 115.700 0.220 0.000 2.550 126 S HA 0.543 5.013 4.470 0.000 0.000 0.270 126 S C 0.767 175.430 174.600 0.105 0.000 1.145 126 S CA 0.365 58.614 58.200 0.083 0.000 0.852 126 S CB 1.229 64.412 63.200 -0.028 0.000 1.119 126 S HN 1.523 nan 8.310 nan 0.000 0.465 127 T N 0.066 114.653 114.554 0.054 0.000 3.055 127 T HA 0.157 4.507 4.350 0.000 0.000 0.265 127 T C 0.332 175.058 174.700 0.044 0.000 1.111 127 T CA 0.472 62.601 62.100 0.049 0.000 1.118 127 T CB -0.232 68.656 68.868 0.034 0.000 0.909 127 T HN 0.510 nan 8.240 nan 0.000 0.501 128 E N 2.565 122.779 120.200 0.023 0.000 2.515 128 E HA 0.317 4.667 4.350 0.000 0.000 0.315 128 E C 0.822 177.465 176.600 0.071 0.000 1.523 128 E CA -0.266 56.145 56.400 0.017 0.000 1.704 128 E CB -0.427 29.247 29.700 -0.042 0.000 1.395 128 E HN 0.635 nan 8.360 nan 0.000 0.490 129 G N -0.819 108.045 108.800 0.107 0.000 2.572 129 G HA2 0.373 4.333 3.960 0.000 0.000 0.261 129 G HA3 0.373 4.333 3.960 0.000 0.000 0.261 129 G C 0.987 175.954 174.900 0.111 0.000 1.197 129 G CA -0.004 45.187 45.100 0.151 0.000 0.870 129 G HN 0.377 nan 8.290 nan 0.000 0.548 130 G N -1.946 106.930 108.800 0.126 0.000 2.184 130 G HA2 -0.155 3.805 3.960 0.000 0.000 0.264 130 G HA3 -0.155 3.805 3.960 0.000 0.000 0.264 130 G C 0.174 175.126 174.900 0.087 0.000 0.975 130 G CA 0.556 45.713 45.100 0.095 0.000 0.642 130 G HN 1.280 nan 8.290 nan 0.000 0.536 131 V N 0.121 120.089 119.914 0.090 0.000 2.864 131 V HA 0.580 4.701 4.120 0.000 0.000 0.314 131 V C 0.509 176.641 176.094 0.063 0.000 1.073 131 V CA -0.601 61.732 62.300 0.055 0.000 0.956 131 V CB 1.943 33.777 31.823 0.017 0.000 1.023 131 V HN 0.486 nan 8.190 nan 0.000 0.435 132 E N 1.864 122.091 120.200 0.046 0.000 2.480 132 E HA -0.035 4.315 4.350 0.000 0.000 0.258 132 E C 0.808 177.379 176.600 -0.048 0.000 0.984 132 E CA -0.037 56.391 56.400 0.048 0.000 0.930 132 E CB 0.661 30.388 29.700 0.046 0.000 0.936 132 E HN 0.555 nan 8.360 nan 0.000 0.466 133 I N 4.763 125.260 120.570 -0.121 0.000 2.423 133 I HA -0.244 3.926 4.170 0.000 0.000 0.254 133 I C 1.525 177.510 176.117 -0.221 0.000 1.151 133 I CA 1.588 62.666 61.300 -0.369 0.000 1.421 133 I CB -0.216 37.313 38.000 -0.785 0.000 1.079 133 I HN 0.760 nan 8.210 nan 0.000 0.431 134 E N 0.049 120.180 120.200 -0.114 0.000 2.051 134 E HA -0.283 4.067 4.350 0.000 0.000 0.192 134 E C 2.191 178.744 176.600 -0.078 0.000 0.991 134 E CA 1.295 57.646 56.400 -0.081 0.000 0.799 134 E CB -0.230 29.449 29.700 -0.035 0.000 0.748 134 E HN 0.430 nan 8.360 nan 0.000 0.449 135 K N 0.921 121.280 120.400 -0.068 0.000 2.020 135 K HA -0.188 4.132 4.320 0.000 0.000 0.212 135 K C 2.122 178.676 176.600 -0.076 0.000 1.050 135 K CA 1.628 57.879 56.287 -0.060 0.000 0.929 135 K CB -0.148 32.321 32.500 -0.051 0.000 0.714 135 K HN -0.002 nan 8.250 nan 0.000 0.443 136 V N 1.358 121.210 119.914 -0.104 0.000 2.332 136 V HA -0.272 3.849 4.120 0.000 0.000 0.248 136 V C 2.524 178.536 176.094 -0.136 0.000 1.055 136 V CA 2.033 64.256 62.300 -0.128 0.000 1.038 136 V CB -0.882 30.838 31.823 -0.172 0.000 0.651 136 V HN 0.502 nan 8.190 nan 0.000 0.450 137 A N -0.804 121.931 122.820 -0.141 0.000 1.902 137 A HA -0.195 4.125 4.320 0.000 0.000 0.217 137 A C 2.291 179.829 177.584 -0.076 0.000 1.181 137 A CA 1.614 53.578 52.037 -0.121 0.000 0.623 137 A CB -0.420 18.510 19.000 -0.117 0.000 0.818 137 A HN 0.483 nan 8.150 nan 0.000 0.443 138 E N 0.071 120.234 120.200 -0.063 0.000 2.031 138 E HA -0.188 4.162 4.350 0.000 0.000 0.193 138 E C 2.005 178.589 176.600 -0.026 0.000 0.994 138 E CA 1.749 58.125 56.400 -0.039 0.000 0.800 138 E CB -0.229 29.450 29.700 -0.035 0.000 0.752 138 E HN 0.803 nan 8.360 nan 0.000 0.447 139 E N -0.608 119.574 120.200 -0.030 0.000 2.086 139 E HA -0.035 4.315 4.350 0.000 0.000 0.190 139 E C 0.865 177.477 176.600 0.019 0.000 0.975 139 E CA 1.186 57.582 56.400 -0.008 0.000 0.813 139 E CB 0.210 29.903 29.700 -0.011 0.000 0.768 139 E HN 0.132 nan 8.360 nan 0.000 0.457 140 T N -1.352 113.185 114.554 -0.029 0.000 3.516 140 T HA 0.250 4.600 4.350 0.000 0.000 0.245 140 T C -2.469 172.104 174.700 -0.213 0.000 1.077 140 T CA -1.562 60.498 62.100 -0.067 0.000 1.222 140 T CB 0.757 69.511 68.868 -0.189 0.000 1.045 140 T HN -0.191 nan 8.240 nan 0.000 0.585 141 P HA -0.264 nan 4.420 nan 0.000 0.218 141 P C 1.728 178.947 177.300 -0.136 0.000 1.152 141 P CA 1.476 64.524 63.100 -0.087 0.000 0.857 141 P CB -0.207 31.489 31.700 -0.008 0.000 0.787 142 H N -1.022 118.009 119.070 -0.066 0.000 2.543 142 H HA -0.024 4.532 4.556 0.000 0.000 0.286 142 H C 1.385 176.655 175.328 -0.098 0.000 1.037 142 H CA 0.813 56.833 56.048 -0.047 0.000 1.250 142 H CB -1.160 28.599 29.762 -0.005 0.000 1.373 142 H HN 0.231 nan 8.280 nan 0.000 0.580 143 L N 0.756 121.560 121.223 -0.698 0.000 2.607 143 L HA 0.272 4.612 4.340 0.000 0.000 0.228 143 L C 0.556 177.041 176.870 -0.642 0.000 1.123 143 L CA -0.012 54.486 54.840 -0.571 0.000 0.890 143 L CB 0.332 42.094 42.059 -0.494 0.000 1.103 143 L HN 0.094 nan 8.230 nan 0.000 0.468 144 I N 0.128 120.347 120.570 -0.585 0.000 2.321 144 I HA 0.221 4.391 4.170 0.000 0.000 0.291 144 I C -0.360 175.409 176.117 -0.579 0.000 0.998 144 I CA -0.455 60.557 61.300 -0.480 0.000 1.227 144 I CB 0.966 38.807 38.000 -0.264 0.000 1.368 144 I HN 0.040 nan 8.210 nan 0.000 0.466 145 H N 6.153 125.222 119.070 -0.001 0.000 2.469 145 H HA 0.568 5.124 4.556 0.000 0.000 0.342 145 H C -0.756 174.600 175.328 0.045 0.000 1.115 145 H CA -0.725 55.331 56.048 0.013 0.000 1.204 145 H CB 1.871 31.630 29.762 -0.005 0.000 1.492 145 H HN 0.438 nan 8.280 nan 0.000 0.499 146 K N 1.359 121.846 120.400 0.146 0.000 2.435 146 K HA 0.587 4.907 4.320 0.000 0.000 0.251 146 K C -0.928 175.734 176.600 0.102 0.000 0.954 146 K CA -1.022 55.337 56.287 0.120 0.000 0.820 146 K CB 3.155 35.702 32.500 0.078 0.000 1.292 146 K HN 0.380 nan 8.250 nan 0.000 0.436 147 V N -1.903 118.080 119.914 0.115 0.000 2.888 147 V HA 0.854 4.974 4.120 0.000 0.000 0.309 147 V C -1.036 175.132 176.094 0.123 0.000 1.114 147 V CA -1.085 61.260 62.300 0.076 0.000 0.940 147 V CB 1.646 33.448 31.823 -0.035 0.000 1.021 147 V HN 0.851 nan 8.190 nan 0.000 0.426 148 A N 4.745 127.620 122.820 0.091 0.000 2.292 148 A HA 0.807 5.127 4.320 0.000 0.000 0.319 148 A C -0.220 177.416 177.584 0.088 0.000 1.206 148 A CA -0.752 51.335 52.037 0.084 0.000 0.835 148 A CB 0.680 19.716 19.000 0.059 0.000 1.164 148 A HN 1.011 nan 8.150 nan 0.000 0.505 149 L N 2.249 123.525 121.223 0.088 0.000 2.455 149 L HA 0.105 4.445 4.340 0.000 0.000 0.272 149 L C 0.131 177.030 176.870 0.049 0.000 1.174 149 L CA -0.219 54.660 54.840 0.066 0.000 0.869 149 L CB 0.498 42.573 42.059 0.026 0.000 1.130 149 L HN 0.686 nan 8.230 nan 0.000 0.474 150 D N 5.332 125.766 120.400 0.056 0.000 2.280 150 D HA 0.178 4.818 4.640 0.000 0.000 0.243 150 D C -1.716 174.611 176.300 0.045 0.000 1.129 150 D CA -1.984 52.050 54.000 0.058 0.000 0.848 150 D CB 1.966 42.814 40.800 0.080 0.000 1.107 150 D HN 0.204 nan 8.370 nan 0.000 0.471 151 P HA -0.108 nan 4.420 nan 0.000 0.219 151 P C 1.424 178.746 177.300 0.037 0.000 1.146 151 P CA 0.400 63.522 63.100 0.036 0.000 0.808 151 P CB 0.271 31.992 31.700 0.035 0.000 0.779 152 L N -0.525 120.722 121.223 0.039 0.000 2.179 152 L HA -0.000 4.340 4.340 0.000 0.000 0.208 152 L C 1.792 178.686 176.870 0.040 0.000 1.096 152 L CA 2.261 57.124 54.840 0.038 0.000 0.779 152 L CB -1.172 40.910 42.059 0.038 0.000 0.922 152 L HN 0.034 nan 8.230 nan 0.000 0.443 153 T N -3.959 110.624 114.554 0.048 0.000 2.971 153 T HA 0.565 4.915 4.350 0.000 0.000 0.252 153 T C 0.953 175.678 174.700 0.042 0.000 1.022 153 T CA 0.200 62.331 62.100 0.052 0.000 0.980 153 T CB -0.090 68.823 68.868 0.076 0.000 1.044 153 T HN 0.714 nan 8.240 nan 0.000 0.501 154 G N 2.664 111.484 108.800 0.032 0.000 2.756 154 G HA2 0.018 3.978 3.960 0.000 0.000 0.678 154 G HA3 0.018 3.978 3.960 0.000 0.000 0.678 154 G C -2.992 171.909 174.900 0.003 0.000 1.349 154 G CA -0.637 44.469 45.100 0.011 0.000 0.847 154 G HN 0.448 nan 8.290 nan 0.000 0.548 155 P HA 0.386 nan 4.420 nan 0.000 0.269 155 P C -0.392 176.923 177.300 0.024 0.000 1.209 155 P CA 0.108 63.178 63.100 -0.050 0.000 0.776 155 P CB 0.751 32.245 31.700 -0.344 0.000 0.876 156 M N 3.512 123.145 119.600 0.056 0.000 2.535 156 M HA 0.305 4.785 4.480 0.000 0.000 0.314 156 M C -1.775 174.508 176.300 -0.029 0.000 1.153 156 M CA -2.917 52.390 55.300 0.012 0.000 0.924 156 M CB 1.295 33.923 32.600 0.046 0.000 1.710 156 M HN 0.070 nan 8.290 nan 0.000 0.451 157 P HA -0.187 nan 4.420 nan 0.000 0.216 157 P C 1.347 178.614 177.300 -0.055 0.000 1.150 157 P CA 1.700 64.815 63.100 0.026 0.000 0.843 157 P CB -0.363 31.375 31.700 0.064 0.000 0.787 158 Y N -0.092 120.203 120.300 -0.009 0.000 2.384 158 Y HA -0.171 4.379 4.550 0.000 0.000 0.289 158 Y C 1.883 177.714 175.900 -0.114 0.000 1.152 158 Y CA 1.050 59.133 58.100 -0.028 0.000 1.258 158 Y CB -1.689 36.771 38.460 0.000 0.000 0.979 158 Y HN 0.055 nan 8.280 nan 0.000 0.549 159 Q N 0.578 119.809 119.800 -0.950 0.000 2.137 159 Q HA 0.014 4.354 4.340 0.000 0.000 0.198 159 Q C 2.577 177.996 176.000 -0.968 0.000 0.960 159 Q CA 0.980 56.214 55.803 -0.950 0.000 0.847 159 Q CB -0.353 27.797 28.738 -0.982 0.000 0.915 159 Q HN 0.696 nan 8.270 nan 0.000 0.448 160 G N 1.127 109.314 108.800 -1.022 0.000 2.402 160 G HA2 -0.228 3.732 3.960 0.000 0.000 0.216 160 G HA3 -0.228 3.732 3.960 0.000 0.000 0.216 160 G C 1.430 176.181 174.900 -0.249 0.000 1.162 160 G CA 0.262 44.935 45.100 -0.712 0.000 0.777 160 G HN 0.149 nan 8.290 nan 0.000 0.539 161 R N 0.170 120.528 120.500 -0.237 0.000 2.075 161 R HA -0.010 4.331 4.340 0.000 0.000 0.232 161 R C 2.421 178.571 176.300 -0.251 0.000 1.126 161 R CA 1.197 57.114 56.100 -0.305 0.000 0.963 161 R CB -0.342 29.903 30.300 -0.092 0.000 0.858 161 R HN 0.537 nan 8.270 nan 0.000 0.435 162 E N 1.262 121.416 120.200 -0.077 0.000 2.049 162 E HA -0.222 4.128 4.350 0.000 0.000 0.198 162 E C 1.961 178.487 176.600 -0.123 0.000 1.007 162 E CA 1.292 57.694 56.400 0.004 0.000 0.809 162 E CB -0.055 29.643 29.700 -0.004 0.000 0.749 162 E HN 0.266 nan 8.360 nan 0.000 0.450 163 L N 0.266 121.362 121.223 -0.213 0.000 2.056 163 L HA -0.146 4.195 4.340 0.000 0.000 0.207 163 L C 2.752 179.298 176.870 -0.540 0.000 1.078 163 L CA 0.971 55.664 54.840 -0.245 0.000 0.749 163 L CB -0.584 41.445 42.059 -0.050 0.000 0.901 163 L HN 0.243 nan 8.230 nan 0.000 0.433 164 A N 0.258 122.640 122.820 -0.730 0.000 1.883 164 A HA -0.223 4.097 4.320 0.000 0.000 0.217 164 A C 2.003 179.255 177.584 -0.553 0.000 1.186 164 A CA 1.719 53.203 52.037 -0.921 0.000 0.624 164 A CB -0.805 17.762 19.000 -0.722 0.000 0.822 164 A HN 0.300 nan 8.150 nan 0.000 0.444 165 F N 0.079 119.874 119.950 -0.259 0.000 2.186 165 F HA -0.038 4.489 4.527 0.000 0.000 0.299 165 F C 2.197 177.854 175.800 -0.238 0.000 1.090 165 F CA 1.445 59.328 58.000 -0.196 0.000 1.307 165 F CB -0.396 38.521 39.000 -0.139 0.000 1.019 165 F HN 0.132 nan 8.300 nan 0.000 0.489 166 K N 0.106 120.411 120.400 -0.157 0.000 2.362 166 K HA -0.045 4.275 4.320 0.000 0.000 0.200 166 K C 1.621 178.033 176.600 -0.313 0.000 1.046 166 K CA 0.730 56.777 56.287 -0.400 0.000 0.952 166 K CB -0.235 31.734 32.500 -0.886 0.000 0.753 166 K HN 0.310 nan 8.250 nan 0.000 0.466 167 L N -0.385 120.702 121.223 -0.226 0.000 2.592 167 L HA 0.119 4.459 4.340 0.000 0.000 0.227 167 L C 0.969 177.784 176.870 -0.093 0.000 1.127 167 L CA 0.157 54.916 54.840 -0.134 0.000 0.884 167 L CB 0.086 41.995 42.059 -0.249 0.000 1.065 167 L HN 0.344 nan 8.230 nan 0.000 0.457 168 G N 0.817 109.572 108.800 -0.075 0.000 2.160 168 G HA2 -0.272 3.688 3.960 0.000 0.000 0.251 168 G HA3 -0.272 3.688 3.960 0.000 0.000 0.251 168 G C 0.229 175.117 174.900 -0.019 0.000 1.008 168 G CA -0.071 45.018 45.100 -0.018 0.000 0.724 168 G HN 0.237 nan 8.290 nan 0.000 0.514 169 L N 0.061 121.238 121.223 -0.077 0.000 2.453 169 L HA 0.645 4.985 4.340 0.000 0.000 0.261 169 L C 0.835 177.701 176.870 -0.008 0.000 1.179 169 L CA -0.156 54.636 54.840 -0.079 0.000 0.813 169 L CB 0.763 42.712 42.059 -0.183 0.000 1.110 169 L HN 0.604 nan 8.230 nan 0.000 0.466 170 E N 0.271 120.476 120.200 0.008 0.000 2.430 170 E HA 0.634 4.984 4.350 0.000 0.000 0.279 170 E C -0.105 176.517 176.600 0.036 0.000 1.003 170 E CA -0.554 55.882 56.400 0.059 0.000 0.801 170 E CB 1.698 31.442 29.700 0.075 0.000 1.313 170 E HN 0.688 nan 8.360 nan 0.000 0.459 171 G N 2.274 111.108 108.800 0.057 0.000 2.547 171 G HA2 -0.457 3.504 3.960 0.000 0.000 0.271 171 G HA3 -0.457 3.504 3.960 0.000 0.000 0.271 171 G C 0.685 175.599 174.900 0.023 0.000 1.209 171 G CA 0.686 45.809 45.100 0.039 0.000 0.959 171 G HN 0.901 nan 8.290 nan 0.000 0.563 172 K N 0.436 120.847 120.400 0.018 0.000 2.360 172 K HA 0.153 4.473 4.320 0.000 0.000 0.201 172 K C 2.467 179.074 176.600 0.012 0.000 1.046 172 K CA 1.889 58.184 56.287 0.014 0.000 0.945 172 K CB -0.172 32.336 32.500 0.014 0.000 0.750 172 K HN 0.448 nan 8.250 nan 0.000 0.464 173 L N 1.060 122.289 121.223 0.010 0.000 2.291 173 L HA -0.098 4.242 4.340 0.000 0.000 0.214 173 L C 2.256 179.134 176.870 0.014 0.000 1.120 173 L CA 0.296 55.148 54.840 0.020 0.000 0.799 173 L CB -0.126 41.940 42.059 0.013 0.000 0.925 173 L HN 0.037 nan 8.230 nan 0.000 0.446 174 V N -0.666 119.221 119.914 -0.045 0.000 2.379 174 V HA -0.271 3.849 4.120 0.000 0.000 0.245 174 V C 2.367 178.428 176.094 -0.054 0.000 1.044 174 V CA 1.519 63.736 62.300 -0.138 0.000 1.036 174 V CB -0.318 31.346 31.823 -0.266 0.000 0.664 174 V HN 0.417 nan 8.190 nan 0.000 0.453 175 Q N -0.348 119.438 119.800 -0.023 0.000 2.079 175 Q HA -0.192 4.148 4.340 0.000 0.000 0.200 175 Q C 2.312 178.317 176.000 0.008 0.000 0.974 175 Q CA 1.610 57.411 55.803 -0.004 0.000 0.840 175 Q CB -0.281 28.459 28.738 0.003 0.000 0.898 175 Q HN 0.644 nan 8.270 nan 0.000 0.430 176 Q N -0.780 119.031 119.800 0.018 0.000 2.084 176 Q HA -0.175 4.165 4.340 0.000 0.000 0.202 176 Q C 1.803 177.806 176.000 0.004 0.000 0.978 176 Q CA 1.317 57.125 55.803 0.009 0.000 0.844 176 Q CB -0.195 28.555 28.738 0.020 0.000 0.898 176 Q HN 0.354 nan 8.270 nan 0.000 0.426 177 F N 1.023 120.925 119.950 -0.079 0.000 2.146 177 F HA -0.173 4.354 4.527 0.000 0.000 0.298 177 F C 2.196 177.957 175.800 -0.065 0.000 1.096 177 F CA 1.517 59.468 58.000 -0.081 0.000 1.275 177 F CB -0.247 38.685 39.000 -0.113 0.000 1.008 177 F HN -0.083 nan 8.300 nan 0.000 0.480 178 T N 0.517 115.120 114.554 0.083 0.000 2.746 178 T HA -0.242 4.108 4.350 0.000 0.000 0.267 178 T C 1.989 176.674 174.700 -0.024 0.000 1.039 178 T CA 1.740 63.862 62.100 0.036 0.000 1.142 178 T CB -0.332 68.545 68.868 0.014 0.000 0.866 178 T HN 0.263 nan 8.240 nan 0.000 0.444 179 K N 0.732 121.099 120.400 -0.055 0.000 2.097 179 K HA -0.033 4.288 4.320 0.000 0.000 0.206 179 K C 2.178 178.689 176.600 -0.147 0.000 1.049 179 K CA 1.220 57.463 56.287 -0.074 0.000 0.933 179 K CB -0.285 32.184 32.500 -0.053 0.000 0.717 179 K HN 0.316 nan 8.250 nan 0.000 0.442 180 I N 0.482 120.913 120.570 -0.230 0.000 2.252 180 I HA -0.221 3.949 4.170 0.000 0.000 0.245 180 I C 2.205 178.091 176.117 -0.385 0.000 1.102 180 I CA 0.880 61.987 61.300 -0.322 0.000 1.385 180 I CB -0.300 37.462 38.000 -0.396 0.000 1.064 180 I HN 0.176 nan 8.210 nan 0.000 0.414 181 F N 1.519 121.104 119.950 -0.608 0.000 2.095 181 F HA -0.295 4.232 4.527 0.000 0.000 0.298 181 F C 2.484 177.970 175.800 -0.523 0.000 1.104 181 F CA 1.791 59.408 58.000 -0.637 0.000 1.232 181 F CB -0.218 38.436 39.000 -0.576 0.000 0.987 181 F HN -0.075 nan 8.300 nan 0.000 0.475 182 M N 0.610 119.950 119.600 -0.434 0.000 2.117 182 M HA -0.084 4.396 4.480 0.000 0.000 0.262 182 M C 2.553 178.630 176.300 -0.373 0.000 1.065 182 M CA 1.551 56.591 55.300 -0.434 0.000 1.114 182 M CB -2.301 30.219 32.600 -0.133 0.000 1.361 182 M HN 0.358 nan 8.290 nan 0.000 0.408 183 G N -0.077 108.565 108.800 -0.262 0.000 2.394 183 G HA2 -0.109 3.852 3.960 0.000 0.000 0.214 183 G HA3 -0.109 3.852 3.960 0.000 0.000 0.214 183 G C 1.695 176.452 174.900 -0.239 0.000 1.176 183 G CA 0.270 45.281 45.100 -0.150 0.000 0.786 183 G HN 0.390 nan 8.290 nan 0.000 0.533 184 L N 0.717 121.763 121.223 -0.295 0.000 2.083 184 L HA -0.047 4.293 4.340 0.000 0.000 0.209 184 L C 3.380 180.236 176.870 -0.023 0.000 1.083 184 L CA 0.960 55.703 54.840 -0.161 0.000 0.752 184 L CB -0.346 41.683 42.059 -0.050 0.000 0.899 184 L HN 0.311 nan 8.230 nan 0.000 0.433 185 A N -0.459 122.120 122.820 -0.401 0.000 1.898 185 A HA -0.174 4.146 4.320 0.000 0.000 0.216 185 A C 2.364 179.871 177.584 -0.128 0.000 1.181 185 A CA 2.194 54.020 52.037 -0.351 0.000 0.620 185 A CB -0.818 17.565 19.000 -1.029 0.000 0.819 185 A HN 0.364 nan 8.150 nan 0.000 0.442 186 T N 0.414 114.854 114.554 -0.191 0.000 2.746 186 T HA -0.080 4.271 4.350 0.000 0.000 0.267 186 T C 1.797 176.442 174.700 -0.091 0.000 1.039 186 T CA 1.482 63.537 62.100 -0.076 0.000 1.142 186 T CB -0.401 68.461 68.868 -0.009 0.000 0.866 186 T HN 0.421 nan 8.240 nan 0.000 0.444 187 I N 0.207 120.601 120.570 -0.294 0.000 2.226 187 I HA -0.146 4.025 4.170 0.000 0.000 0.245 187 I C 2.131 178.157 176.117 -0.152 0.000 1.100 187 I CA 1.274 62.289 61.300 -0.476 0.000 1.374 187 I CB -0.408 37.221 38.000 -0.619 0.000 1.057 187 I HN 0.133 nan 8.210 nan 0.000 0.413 188 F N 1.655 121.518 119.950 -0.146 0.000 2.065 188 F HA -0.268 4.259 4.527 0.000 0.000 0.298 188 F C 2.276 178.032 175.800 -0.074 0.000 1.112 188 F CA 1.857 59.804 58.000 -0.087 0.000 1.212 188 F CB -0.324 38.665 39.000 -0.019 0.000 0.975 188 F HN -0.115 nan 8.300 nan 0.000 0.476 189 L N -0.426 120.952 121.223 0.258 0.000 2.027 189 L HA -0.187 4.153 4.340 0.000 0.000 0.206 189 L C 2.361 179.258 176.870 0.045 0.000 1.074 189 L CA 1.712 56.645 54.840 0.155 0.000 0.745 189 L CB -0.882 41.239 42.059 0.104 0.000 0.898 189 L HN 0.160 nan 8.230 nan 0.000 0.433 190 E N -0.087 120.127 120.200 0.024 0.000 2.150 190 E HA -0.125 4.225 4.350 0.000 0.000 0.193 190 E C 1.706 178.290 176.600 -0.028 0.000 0.985 190 E CA 0.616 57.027 56.400 0.018 0.000 0.814 190 E CB 0.133 29.884 29.700 0.086 0.000 0.752 190 E HN 0.297 nan 8.360 nan 0.000 0.466 191 R N 0.894 121.347 120.500 -0.079 0.000 2.359 191 R HA 0.070 4.410 4.340 0.000 0.000 0.231 191 R C -0.430 175.756 176.300 -0.190 0.000 0.913 191 R CA -0.038 55.987 56.100 -0.125 0.000 1.075 191 R CB -0.332 29.883 30.300 -0.142 0.000 1.087 191 R HN 0.083 nan 8.270 nan 0.000 0.515 192 D N 1.553 121.843 120.400 -0.183 0.000 2.812 192 D HA -0.187 4.453 4.640 0.000 0.000 0.237 192 D C -0.400 175.685 176.300 -0.359 0.000 1.162 192 D CA 0.751 54.622 54.000 -0.215 0.000 0.740 192 D CB -0.720 39.972 40.800 -0.180 0.000 1.000 192 D HN 0.211 nan 8.370 nan 0.000 0.416 193 L N -0.350 120.487 121.223 -0.643 0.000 2.439 193 L HA 0.464 4.804 4.340 0.000 0.000 0.259 193 L C 1.634 177.914 176.870 -0.984 0.000 1.129 193 L CA -0.158 54.183 54.840 -0.831 0.000 0.803 193 L CB 1.107 42.552 42.059 -1.024 0.000 1.161 193 L HN 0.167 nan 8.230 nan 0.000 0.462 194 A N 1.939 124.408 122.820 -0.584 0.000 2.259 194 A HA 0.399 4.719 4.320 0.000 0.000 0.213 194 A C -0.042 177.466 177.584 -0.127 0.000 1.209 194 A CA 0.223 52.101 52.037 -0.265 0.000 0.910 194 A CB 0.539 19.456 19.000 -0.138 0.000 0.946 194 A HN 0.477 nan 8.150 nan 0.000 0.497 195 L N -0.731 120.346 121.223 -0.244 0.000 2.549 195 L HA 0.680 5.020 4.340 0.000 0.000 0.259 195 L C -1.995 174.838 176.870 -0.062 0.000 0.934 195 L CA -0.263 54.555 54.840 -0.038 0.000 0.865 195 L CB 1.590 43.619 42.059 -0.049 0.000 1.352 195 L HN 0.117 nan 8.230 nan 0.000 0.410 196 I N 3.366 123.948 120.570 0.021 0.000 2.647 196 I HA 0.601 4.772 4.170 0.000 0.000 0.295 196 I C -1.126 174.966 176.117 -0.041 0.000 1.078 196 I CA -0.457 60.841 61.300 -0.002 0.000 1.048 196 I CB 2.261 40.271 38.000 0.017 0.000 1.239 196 I HN 0.755 nan 8.210 nan 0.000 0.421 197 E N 6.811 126.985 120.200 -0.044 0.000 2.313 197 E HA 0.375 4.725 4.350 0.000 0.000 0.280 197 E C -1.887 174.620 176.600 -0.155 0.000 0.898 197 E CA -0.558 55.757 56.400 -0.141 0.000 0.803 197 E CB 1.602 31.284 29.700 -0.029 0.000 1.286 197 E HN 0.394 nan 8.360 nan 0.000 0.401 198 I N 4.108 124.489 120.570 -0.316 0.000 2.359 198 I HA 0.394 4.564 4.170 0.000 0.000 0.284 198 I C -0.537 175.399 176.117 -0.302 0.000 1.018 198 I CA -0.762 60.413 61.300 -0.209 0.000 1.173 198 I CB 0.585 38.452 38.000 -0.221 0.000 1.326 198 I HN 0.476 nan 8.210 nan 0.000 0.462 199 N N 8.909 127.527 118.700 -0.137 0.000 2.594 199 N HA 0.432 5.172 4.740 0.000 0.000 0.280 199 N C -3.014 172.517 175.510 0.034 0.000 1.156 199 N CA -1.011 52.014 53.050 -0.041 0.000 0.831 199 N CB 2.709 41.239 38.487 0.072 0.000 1.379 199 N HN 0.238 nan 8.380 nan 0.000 0.536 200 P HA 0.319 nan 4.420 nan 0.000 0.293 200 P C -0.968 176.336 177.300 0.007 0.000 1.291 200 P CA -0.803 62.316 63.100 0.033 0.000 0.867 200 P CB 1.913 33.646 31.700 0.054 0.000 1.074 201 L N 3.920 125.144 121.223 0.001 0.000 2.261 201 L HA 0.307 4.647 4.340 0.000 0.000 0.289 201 L C -0.795 176.098 176.870 0.039 0.000 1.059 201 L CA -0.388 54.453 54.840 0.001 0.000 0.816 201 L CB 0.438 42.506 42.059 0.015 0.000 1.191 201 L HN 0.056 nan 8.230 nan 0.000 0.431 202 V N 6.832 126.765 119.914 0.031 0.000 2.472 202 V HA 0.402 4.522 4.120 0.000 0.000 0.290 202 V C 0.365 176.482 176.094 0.037 0.000 1.037 202 V CA -0.524 61.797 62.300 0.036 0.000 0.908 202 V CB 1.775 33.616 31.823 0.029 0.000 0.985 202 V HN 0.615 nan 8.190 nan 0.000 0.454 203 I N 4.720 125.313 120.570 0.038 0.000 2.312 203 I HA 0.247 4.417 4.170 0.000 0.000 0.291 203 I C 0.924 177.055 176.117 0.024 0.000 1.031 203 I CA -0.118 61.201 61.300 0.033 0.000 1.293 203 I CB 1.572 39.590 38.000 0.031 0.000 1.403 203 I HN 0.767 nan 8.210 nan 0.000 0.484 204 T N 2.479 117.045 114.554 0.020 0.000 2.828 204 T HA 0.219 4.569 4.350 0.000 0.000 0.290 204 T C 1.008 175.715 174.700 0.012 0.000 1.019 204 T CA -0.633 61.476 62.100 0.015 0.000 1.031 204 T CB 1.283 70.158 68.868 0.012 0.000 1.001 204 T HN 0.517 nan 8.240 nan 0.000 0.531 205 K N 0.304 120.709 120.400 0.008 0.000 2.211 205 K HA -0.096 4.224 4.320 0.000 0.000 0.203 205 K C 1.970 178.573 176.600 0.006 0.000 1.050 205 K CA 1.127 57.417 56.287 0.006 0.000 0.945 205 K CB -0.111 32.390 32.500 0.002 0.000 0.732 205 K HN 0.554 nan 8.250 nan 0.000 0.451 206 Q N -0.464 119.339 119.800 0.006 0.000 2.466 206 Q HA 0.062 4.402 4.340 0.000 0.000 0.210 206 Q C 0.692 176.697 176.000 0.009 0.000 0.961 206 Q CA 0.640 56.446 55.803 0.006 0.000 0.953 206 Q CB 0.420 29.161 28.738 0.005 0.000 1.011 206 Q HN 0.469 nan 8.270 nan 0.000 0.516 207 G N 0.112 108.918 108.800 0.011 0.000 2.149 207 G HA2 -0.194 3.766 3.960 0.000 0.000 0.235 207 G HA3 -0.194 3.766 3.960 0.000 0.000 0.235 207 G C -0.658 174.251 174.900 0.015 0.000 1.018 207 G CA 0.065 45.173 45.100 0.013 0.000 0.728 207 G HN 0.294 nan 8.290 nan 0.000 0.508 208 D N -0.541 119.868 120.400 0.016 0.000 2.419 208 D HA 0.579 5.219 4.640 0.000 0.000 0.234 208 D C 0.456 176.769 176.300 0.021 0.000 1.014 208 D CA -0.573 53.437 54.000 0.017 0.000 0.919 208 D CB 1.736 42.543 40.800 0.012 0.000 1.366 208 D HN 0.124 nan 8.370 nan 0.000 0.490 209 L N 1.422 122.658 121.223 0.022 0.000 2.334 209 L HA 0.551 4.891 4.340 0.000 0.000 0.277 209 L C 0.010 176.882 176.870 0.003 0.000 1.075 209 L CA -0.405 54.449 54.840 0.024 0.000 0.804 209 L CB 1.146 43.226 42.059 0.035 0.000 1.174 209 L HN 0.219 nan 8.230 nan 0.000 0.438 210 I N 1.403 121.975 120.570 0.003 0.000 2.775 210 I HA 0.263 4.433 4.170 0.000 0.000 0.295 210 I C -1.041 175.073 176.117 -0.005 0.000 1.287 210 I CA -0.449 60.851 61.300 -0.000 0.000 1.029 210 I CB 2.053 40.062 38.000 0.015 0.000 1.282 210 I HN 0.579 nan 8.210 nan 0.000 0.426 211 C N 6.931 126.227 119.300 -0.006 0.000 2.349 211 C HA 0.228 4.688 4.460 0.000 0.000 0.348 211 C C 1.323 176.350 174.990 0.060 0.000 1.223 211 C CA -0.417 58.603 59.018 0.004 0.000 1.746 211 C CB 0.028 27.760 27.740 -0.013 0.000 2.360 211 C HN 0.679 nan 8.230 nan 0.000 0.533 212 L N 2.089 123.340 121.223 0.047 0.000 2.375 212 L HA 0.265 4.605 4.340 0.000 0.000 0.215 212 L C 0.694 177.604 176.870 0.066 0.000 1.108 212 L CA 1.752 56.624 54.840 0.053 0.000 0.830 212 L CB -0.261 41.822 42.059 0.040 0.000 0.959 212 L HN 0.697 nan 8.230 nan 0.000 0.457 213 D N -2.077 118.368 120.400 0.076 0.000 2.583 213 D HA 0.595 5.235 4.640 0.000 0.000 0.248 213 D C -1.060 175.315 176.300 0.126 0.000 1.209 213 D CA -0.052 53.996 54.000 0.081 0.000 0.848 213 D CB 2.438 43.271 40.800 0.056 0.000 1.431 213 D HN -0.042 nan 8.370 nan 0.000 0.436 214 G N 1.003 109.871 108.800 0.115 0.000 2.760 214 G HA2 0.479 4.439 3.960 0.000 0.000 0.296 214 G HA3 0.479 4.439 3.960 0.000 0.000 0.296 214 G C -1.527 173.392 174.900 0.032 0.000 1.427 214 G CA -0.580 44.625 45.100 0.175 0.000 1.109 214 G HN 0.315 nan 8.290 nan 0.000 0.553 215 K N 2.753 123.169 120.400 0.027 0.000 2.463 215 K HA 0.677 4.997 4.320 0.000 0.000 0.255 215 K C -1.005 175.558 176.600 -0.063 0.000 0.942 215 K CA -0.739 55.521 56.287 -0.045 0.000 0.814 215 K CB 1.288 33.770 32.500 -0.030 0.000 1.122 215 K HN 0.369 nan 8.250 nan 0.000 0.425 216 L N 2.958 124.093 121.223 -0.147 0.000 2.386 216 L HA 0.604 4.944 4.340 0.000 0.000 0.271 216 L C 0.040 176.775 176.870 -0.224 0.000 0.993 216 L CA -1.111 53.628 54.840 -0.169 0.000 0.819 216 L CB 2.191 44.124 42.059 -0.210 0.000 1.294 216 L HN 0.830 nan 8.230 nan 0.000 0.414 217 G N 1.534 110.204 108.800 -0.217 0.000 2.530 217 G HA2 0.686 4.646 3.960 0.000 0.000 0.316 217 G HA3 0.686 4.646 3.960 0.000 0.000 0.316 217 G C -0.881 173.865 174.900 -0.258 0.000 1.298 217 G CA -0.326 44.638 45.100 -0.226 0.000 0.948 217 G HN 0.698 nan 8.290 nan 0.000 0.486 218 A N 1.984 124.661 122.820 -0.238 0.000 2.303 218 A HA 0.623 4.943 4.320 0.000 0.000 0.317 218 A C -0.160 177.308 177.584 -0.194 0.000 1.149 218 A CA -0.573 51.321 52.037 -0.238 0.000 0.822 218 A CB 1.095 19.972 19.000 -0.205 0.000 1.131 218 A HN 0.605 nan 8.150 nan 0.000 0.493 219 D N 1.802 122.086 120.400 -0.194 0.000 2.339 219 D HA 0.288 4.928 4.640 0.000 0.000 0.256 219 D C 1.401 177.642 176.300 -0.098 0.000 1.214 219 D CA 0.765 54.687 54.000 -0.130 0.000 0.877 219 D CB 1.095 41.827 40.800 -0.114 0.000 1.111 219 D HN 0.467 nan 8.370 nan 0.000 0.478 220 G N 4.014 112.775 108.800 -0.065 0.000 2.448 220 G HA2 -0.270 3.690 3.960 0.000 0.000 0.219 220 G HA3 -0.270 3.690 3.960 0.000 0.000 0.219 220 G C 1.324 176.227 174.900 0.005 0.000 1.127 220 G CA 0.043 45.121 45.100 -0.037 0.000 0.766 220 G HN 0.477 nan 8.290 nan 0.000 0.552 221 N N 0.793 119.507 118.700 0.023 0.000 2.573 221 N HA 0.069 4.809 4.740 0.000 0.000 0.187 221 N C 1.723 177.322 175.510 0.149 0.000 1.107 221 N CA 0.829 53.937 53.050 0.097 0.000 0.918 221 N CB 0.091 38.630 38.487 0.086 0.000 0.966 221 N HN 0.355 nan 8.380 nan 0.000 0.448 222 A N -0.562 122.246 122.820 -0.021 0.000 2.431 222 A HA 0.277 4.597 4.320 0.000 0.000 0.239 222 A C 1.779 179.112 177.584 -0.419 0.000 1.230 222 A CA -0.281 51.606 52.037 -0.251 0.000 0.928 222 A CB -0.040 18.824 19.000 -0.227 0.000 1.006 222 A HN 0.123 nan 8.150 nan 0.000 0.520 223 L N -0.441 120.676 121.223 -0.176 0.000 2.187 223 L HA -0.187 4.153 4.340 0.000 0.000 0.213 223 L C 2.397 179.174 176.870 -0.155 0.000 1.100 223 L CA 1.580 56.331 54.840 -0.150 0.000 0.765 223 L CB -0.757 41.270 42.059 -0.054 0.000 0.904 223 L HN 0.734 nan 8.230 nan 0.000 0.437 224 F N 1.334 121.270 119.950 -0.023 0.000 2.307 224 F HA -0.171 4.356 4.527 0.000 0.000 0.301 224 F C 2.073 177.863 175.800 -0.016 0.000 1.076 224 F CA 0.790 58.779 58.000 -0.018 0.000 1.383 224 F CB -0.682 38.309 39.000 -0.015 0.000 1.055 224 F HN 0.075 nan 8.300 nan 0.000 0.526 225 R N -0.121 119.838 120.500 -0.903 0.000 2.613 225 R HA 0.287 4.627 4.340 0.000 0.000 0.361 225 R C -0.335 175.782 176.300 -0.306 0.000 1.072 225 R CA -0.257 55.531 56.100 -0.520 0.000 1.089 225 R CB -0.077 29.833 30.300 -0.650 0.000 1.343 225 R HN 0.222 nan 8.270 nan 0.000 0.571 226 Q N 1.575 121.223 119.800 -0.253 0.000 2.943 226 Q HA 0.220 4.560 4.340 0.000 0.000 0.327 226 Q C -2.073 173.866 176.000 -0.102 0.000 0.937 226 Q CA -1.955 53.752 55.803 -0.161 0.000 0.914 226 Q CB 1.839 30.471 28.738 -0.177 0.000 1.339 226 Q HN 0.137 nan 8.270 nan 0.000 0.417 227 P HA -0.194 nan 4.420 nan 0.000 0.216 227 P C 0.440 177.717 177.300 -0.038 0.000 1.153 227 P CA 1.230 64.305 63.100 -0.041 0.000 0.858 227 P CB 0.601 32.286 31.700 -0.025 0.000 0.789 228 D N 0.097 120.473 120.400 -0.041 0.000 2.084 228 D HA -0.095 4.545 4.640 0.000 0.000 0.194 228 D C 2.270 178.540 176.300 -0.049 0.000 0.990 228 D CA 0.930 54.909 54.000 -0.036 0.000 0.826 228 D CB -0.929 39.853 40.800 -0.030 0.000 0.971 228 D HN 0.166 nan 8.370 nan 0.000 0.453 229 L N 0.345 121.527 121.223 -0.069 0.000 2.079 229 L HA -0.154 4.186 4.340 0.000 0.000 0.210 229 L C 2.639 179.466 176.870 -0.072 0.000 1.081 229 L CA 0.927 55.714 54.840 -0.088 0.000 0.752 229 L CB -0.310 41.679 42.059 -0.116 0.000 0.896 229 L HN 0.012 nan 8.230 nan 0.000 0.433 230 R N 0.013 120.477 120.500 -0.060 0.000 2.091 230 R HA -0.172 4.168 4.340 0.000 0.000 0.238 230 R C 2.116 178.401 176.300 -0.024 0.000 1.136 230 R CA 1.353 57.429 56.100 -0.040 0.000 0.959 230 R CB 0.006 30.288 30.300 -0.030 0.000 0.856 230 R HN 0.327 nan 8.270 nan 0.000 0.437 231 E N -0.071 120.116 120.200 -0.020 0.000 2.274 231 E HA -0.131 4.220 4.350 0.000 0.000 0.194 231 E C 1.671 178.270 176.600 -0.002 0.000 0.996 231 E CA 0.858 57.254 56.400 -0.006 0.000 0.840 231 E CB 0.008 29.706 29.700 -0.003 0.000 0.772 231 E HN 0.448 nan 8.360 nan 0.000 0.491 232 M N 0.408 119.995 119.600 -0.022 0.000 2.618 232 M HA 0.002 4.482 4.480 0.000 0.000 0.240 232 M C 1.087 177.388 176.300 0.001 0.000 1.123 232 M CA 0.060 55.348 55.300 -0.020 0.000 1.060 232 M CB 0.033 32.589 32.600 -0.073 0.000 1.535 232 M HN -0.163 nan 8.290 nan 0.000 0.507 233 R N 2.072 122.572 120.500 -0.000 0.000 2.502 233 R HA -0.071 4.270 4.340 0.000 0.000 0.292 233 R C -0.738 175.599 176.300 0.061 0.000 0.998 233 R CA 0.535 56.647 56.100 0.021 0.000 1.056 233 R CB 0.288 30.593 30.300 0.010 0.000 0.939 233 R HN -0.073 nan 8.270 nan 0.000 0.411 234 D N 3.791 124.249 120.400 0.096 0.000 2.472 234 D HA 0.087 4.727 4.640 0.000 0.000 0.234 234 D C 0.265 176.585 176.300 0.033 0.000 1.088 234 D CA -0.220 53.828 54.000 0.081 0.000 0.882 234 D CB 1.387 42.250 40.800 0.105 0.000 1.037 234 D HN 0.634 nan 8.370 nan 0.000 0.520 235 Q N 1.119 120.940 119.800 0.036 0.000 2.291 235 Q HA -0.111 4.229 4.340 0.000 0.000 0.205 235 Q C 1.787 177.795 176.000 0.012 0.000 0.970 235 Q CA 1.085 56.904 55.803 0.028 0.000 0.876 235 Q CB 0.171 28.929 28.738 0.033 0.000 0.935 235 Q HN 0.577 nan 8.270 nan 0.000 0.455 236 S N 0.230 115.933 115.700 0.006 0.000 2.442 236 S HA -0.138 4.333 4.470 0.000 0.000 0.236 236 S C 1.672 176.253 174.600 -0.031 0.000 1.007 236 S CA 0.658 58.858 58.200 -0.000 0.000 0.965 236 S CB 0.019 63.225 63.200 0.011 0.000 0.773 236 S HN 0.259 nan 8.310 nan 0.000 0.504 237 Q N 0.692 120.433 119.800 -0.098 0.000 2.435 237 Q HA 0.288 4.628 4.340 0.000 0.000 0.207 237 Q C 0.152 176.126 176.000 -0.044 0.000 0.956 237 Q CA 0.724 56.431 55.803 -0.161 0.000 0.917 237 Q CB -0.017 28.380 28.738 -0.569 0.000 0.997 237 Q HN 0.614 nan 8.270 nan 0.000 0.497 238 E N 0.674 120.873 120.200 -0.002 0.000 2.281 238 E HA 0.122 4.472 4.350 0.000 0.000 0.262 238 E C -0.773 175.853 176.600 0.044 0.000 0.933 238 E CA -0.709 55.710 56.400 0.032 0.000 0.809 238 E CB 1.066 30.795 29.700 0.048 0.000 1.242 238 E HN -0.040 nan 8.360 nan 0.000 0.418 239 D N 2.898 123.337 120.400 0.065 0.000 2.502 239 D HA -0.041 4.599 4.640 0.000 0.000 0.249 239 D C -1.368 174.985 176.300 0.089 0.000 1.188 239 D CA -1.077 52.977 54.000 0.089 0.000 0.890 239 D CB 0.821 41.705 40.800 0.139 0.000 1.140 239 D HN 0.029 nan 8.370 nan 0.000 0.505 240 P HA -0.155 nan 4.420 nan 0.000 0.221 240 P C 1.074 178.404 177.300 0.051 0.000 1.145 240 P CA 0.854 63.985 63.100 0.052 0.000 0.795 240 P CB 0.276 31.998 31.700 0.037 0.000 0.775 241 R N 0.224 120.753 120.500 0.048 0.000 2.148 241 R HA -0.089 4.251 4.340 0.000 0.000 0.227 241 R C 2.380 178.710 176.300 0.050 0.000 1.103 241 R CA 1.137 57.218 56.100 -0.032 0.000 0.983 241 R CB -0.389 29.795 30.300 -0.194 0.000 0.874 241 R HN 0.370 nan 8.270 nan 0.000 0.451 242 E N 0.554 120.864 120.200 0.183 0.000 2.051 242 E HA -0.174 4.176 4.350 0.000 0.000 0.192 242 E C 2.070 178.754 176.600 0.138 0.000 0.991 242 E CA 1.247 57.779 56.400 0.221 0.000 0.799 242 E CB -0.110 29.702 29.700 0.187 0.000 0.748 242 E HN 0.360 nan 8.360 nan 0.000 0.449 243 A N 1.177 124.056 122.820 0.099 0.000 1.930 243 A HA -0.243 4.077 4.320 0.000 0.000 0.217 243 A C 2.052 179.690 177.584 0.089 0.000 1.175 243 A CA 1.368 53.453 52.037 0.080 0.000 0.627 243 A CB -0.398 18.638 19.000 0.060 0.000 0.815 243 A HN 0.167 nan 8.150 nan 0.000 0.443 244 Q N -0.411 119.440 119.800 0.086 0.000 2.050 244 Q HA -0.086 4.254 4.340 0.000 0.000 0.202 244 Q C 2.458 178.566 176.000 0.179 0.000 0.980 244 Q CA 1.470 57.345 55.803 0.120 0.000 0.840 244 Q CB -0.450 28.331 28.738 0.072 0.000 0.898 244 Q HN 0.665 nan 8.270 nan 0.000 0.424 245 A N 1.377 124.268 122.820 0.118 0.000 1.865 245 A HA -0.221 4.099 4.320 0.000 0.000 0.217 245 A C 2.364 180.066 177.584 0.197 0.000 1.191 245 A CA 1.895 54.022 52.037 0.150 0.000 0.623 245 A CB -1.148 17.941 19.000 0.148 0.000 0.826 245 A HN 0.422 nan 8.150 nan 0.000 0.444 246 A N 0.160 123.071 122.820 0.153 0.000 1.940 246 A HA -0.256 4.064 4.320 0.000 0.000 0.219 246 A C 2.184 179.819 177.584 0.084 0.000 1.176 246 A CA 1.946 54.053 52.037 0.117 0.000 0.631 246 A CB -0.745 18.308 19.000 0.089 0.000 0.814 246 A HN 0.828 nan 8.150 nan 0.000 0.446 247 Q N -2.730 117.111 119.800 0.069 0.000 2.488 247 Q HA -0.125 4.215 4.340 0.000 0.000 0.211 247 Q C 1.071 176.962 176.000 -0.181 0.000 0.967 247 Q CA 0.917 56.689 55.803 -0.052 0.000 0.926 247 Q CB -0.290 28.406 28.738 -0.071 0.000 0.992 247 Q HN 0.799 nan 8.270 nan 0.000 0.506 248 W N 1.332 122.640 121.300 0.014 0.000 3.123 248 W HA 0.290 4.950 4.660 0.000 0.000 0.383 248 W C -0.478 176.049 176.519 0.014 0.000 1.102 248 W CA -0.205 57.146 57.345 0.010 0.000 1.865 248 W CB 0.781 30.242 29.460 0.003 0.000 1.111 248 W HN 0.208 nan 8.180 nan 0.000 0.621 249 E N 0.226 120.528 120.200 0.170 0.000 2.513 249 E HA -0.220 4.130 4.350 0.000 0.000 0.257 249 E C -0.606 176.078 176.600 0.141 0.000 1.098 249 E CA 0.277 56.753 56.400 0.126 0.000 0.752 249 E CB -1.903 27.854 29.700 0.095 0.000 1.324 249 E HN 0.258 nan 8.360 nan 0.000 0.403 250 L N 0.226 121.546 121.223 0.161 0.000 2.354 250 L HA 0.532 4.872 4.340 0.000 0.000 0.269 250 L C 0.249 177.219 176.870 0.166 0.000 1.005 250 L CA -1.092 53.830 54.840 0.136 0.000 0.819 250 L CB 1.515 43.650 42.059 0.126 0.000 1.311 250 L HN -0.040 nan 8.230 nan 0.000 0.423 251 N N 1.826 120.638 118.700 0.185 0.000 2.476 251 N HA 0.306 5.046 4.740 0.000 0.000 0.257 251 N C -1.589 174.157 175.510 0.394 0.000 0.970 251 N CA -0.296 52.926 53.050 0.286 0.000 0.938 251 N CB 1.948 40.652 38.487 0.361 0.000 1.144 251 N HN 0.474 nan 8.380 nan 0.000 0.500 252 Y N 1.767 122.199 120.300 0.220 0.000 2.409 252 Y HA 0.556 5.106 4.550 0.000 0.000 0.343 252 Y C -1.237 174.786 175.900 0.205 0.000 0.973 252 Y CA -0.689 57.542 58.100 0.218 0.000 1.064 252 Y CB 1.245 39.770 38.460 0.109 0.000 1.207 252 Y HN 0.155 nan 8.280 nan 0.000 0.452 253 V N 5.910 125.546 119.914 -0.463 0.000 2.524 253 V HA 0.662 4.782 4.120 0.000 0.000 0.297 253 V C -0.234 175.440 176.094 -0.700 0.000 1.035 253 V CA -0.822 61.220 62.300 -0.431 0.000 0.867 253 V CB 1.177 32.853 31.823 -0.245 0.000 1.004 253 V HN 1.017 nan 8.190 nan 0.000 0.426 254 A N 5.103 127.566 122.820 -0.596 0.000 2.425 254 A HA 0.789 5.109 4.320 0.000 0.000 0.249 254 A C -0.603 176.903 177.584 -0.130 0.000 1.084 254 A CA 0.140 51.994 52.037 -0.305 0.000 0.781 254 A CB 0.477 19.494 19.000 0.028 0.000 1.019 254 A HN 0.705 nan 8.150 nan 0.000 0.490 255 L N 0.266 121.450 121.223 -0.065 0.000 2.211 255 L HA 0.418 4.758 4.340 0.000 0.000 0.259 255 L C 1.494 178.368 176.870 0.007 0.000 1.031 255 L CA -0.149 54.675 54.840 -0.026 0.000 0.877 255 L CB 1.189 43.238 42.059 -0.016 0.000 1.457 255 L HN 0.878 nan 8.230 nan 0.000 0.466 256 D N -0.761 119.646 120.400 0.012 0.000 2.162 256 D HA 0.002 4.642 4.640 0.000 0.000 0.205 256 D C 0.949 177.265 176.300 0.027 0.000 0.964 256 D CA 0.733 54.746 54.000 0.021 0.000 0.847 256 D CB -0.390 40.421 40.800 0.018 0.000 0.988 256 D HN 0.514 nan 8.370 nan 0.000 0.480 257 G N 1.579 110.394 108.800 0.025 0.000 2.492 257 G HA2 -0.112 3.848 3.960 0.000 0.000 0.353 257 G HA3 -0.112 3.848 3.960 0.000 0.000 0.353 257 G C 0.671 175.592 174.900 0.036 0.000 1.297 257 G CA 0.671 45.788 45.100 0.029 0.000 1.192 257 G HN 0.478 nan 8.290 nan 0.000 0.677 258 N N -2.137 116.585 118.700 0.036 0.000 2.118 258 N HA 0.104 4.845 4.740 0.000 0.000 0.226 258 N C -0.110 175.425 175.510 0.042 0.000 1.305 258 N CA -0.185 52.889 53.050 0.040 0.000 0.890 258 N CB 0.365 38.873 38.487 0.035 0.000 1.118 258 N HN 0.375 nan 8.380 nan 0.000 0.511 259 I N 1.352 121.946 120.570 0.040 0.000 2.330 259 I HA 0.430 4.600 4.170 0.000 0.000 0.286 259 I C 0.571 176.710 176.117 0.037 0.000 1.025 259 I CA -1.077 60.246 61.300 0.039 0.000 1.197 259 I CB 1.370 39.392 38.000 0.036 0.000 1.358 259 I HN 0.052 nan 8.210 nan 0.000 0.467 260 G N 5.258 114.083 108.800 0.042 0.000 2.491 260 G HA2 0.324 4.284 3.960 0.000 0.000 0.242 260 G HA3 0.324 4.284 3.960 0.000 0.000 0.242 260 G C -0.638 174.261 174.900 -0.002 0.000 1.266 260 G CA -0.054 45.066 45.100 0.034 0.000 0.844 260 G HN 0.654 nan 8.290 nan 0.000 0.571 261 C N 2.133 121.418 119.300 -0.025 0.000 2.441 261 C HA 0.675 5.135 4.460 0.000 0.000 0.318 261 C C 0.138 175.053 174.990 -0.125 0.000 1.222 261 C CA -0.681 58.298 59.018 -0.065 0.000 1.474 261 C CB 0.873 28.580 27.740 -0.055 0.000 2.125 261 C HN 0.808 nan 8.230 nan 0.000 0.479 262 M N 4.263 123.767 119.600 -0.161 0.000 2.093 262 M HA 0.727 5.207 4.480 0.000 0.000 0.297 262 M C -1.748 174.452 176.300 -0.167 0.000 0.938 262 M CA -0.027 55.147 55.300 -0.210 0.000 0.920 262 M CB 0.743 33.148 32.600 -0.325 0.000 1.517 262 M HN 0.562 nan 8.290 nan 0.000 0.427 263 V N 3.974 123.781 119.914 -0.178 0.000 3.007 263 V HA 0.538 4.658 4.120 0.000 0.000 0.311 263 V C -0.782 175.238 176.094 -0.123 0.000 1.120 263 V CA -1.022 61.200 62.300 -0.130 0.000 0.980 263 V CB 2.478 34.219 31.823 -0.137 0.000 1.033 263 V HN 0.891 nan 8.190 nan 0.000 0.429 264 N N 1.963 120.629 118.700 -0.058 0.000 2.437 264 N HA 0.667 5.407 4.740 0.000 0.000 0.259 264 N C -0.157 175.334 175.510 -0.031 0.000 0.983 264 N CA 0.188 53.217 53.050 -0.036 0.000 0.937 264 N CB 1.631 40.122 38.487 0.006 0.000 1.122 264 N HN 1.376 nan 8.380 nan 0.000 0.499 265 G N -0.010 108.763 108.800 -0.044 0.000 3.187 265 G HA2 0.287 4.247 3.960 0.000 0.000 0.682 265 G HA3 0.287 4.247 3.960 0.000 0.000 0.682 265 G C 0.352 175.240 174.900 -0.021 0.000 1.266 265 G CA -0.308 44.780 45.100 -0.020 0.000 0.902 265 G HN 0.762 nan 8.290 nan 0.000 0.589 266 A N 1.262 124.123 122.820 0.068 0.000 1.873 266 A HA 0.337 4.657 4.320 0.000 0.000 0.215 266 A C 2.748 180.452 177.584 0.199 0.000 1.186 266 A CA 2.580 54.753 52.037 0.227 0.000 0.616 266 A CB -0.795 18.360 19.000 0.259 0.000 0.823 266 A HN 2.239 nan 8.150 nan 0.000 0.442 267 G N -0.423 108.436 108.800 0.099 0.000 2.402 267 G HA2 -0.105 3.855 3.960 0.000 0.000 0.216 267 G HA3 -0.105 3.855 3.960 0.000 0.000 0.216 267 G C 1.465 176.395 174.900 0.049 0.000 1.162 267 G CA 1.178 46.319 45.100 0.069 0.000 0.777 267 G HN 0.440 nan 8.290 nan 0.000 0.539 268 L N 1.240 122.473 121.223 0.016 0.000 2.156 268 L HA 0.281 4.622 4.340 0.000 0.000 0.208 268 L C 3.009 179.877 176.870 -0.002 0.000 1.095 268 L CA 1.712 56.556 54.840 0.006 0.000 0.770 268 L CB -0.647 41.411 42.059 -0.002 0.000 0.914 268 L HN 0.231 nan 8.230 nan 0.000 0.439 269 A N -0.561 122.233 122.820 -0.044 0.000 1.858 269 A HA -0.253 4.067 4.320 0.000 0.000 0.216 269 A C 2.282 179.888 177.584 0.036 0.000 1.190 269 A CA 2.256 54.206 52.037 -0.145 0.000 0.617 269 A CB -0.560 18.091 19.000 -0.581 0.000 0.827 269 A HN 0.481 nan 8.150 nan 0.000 0.443 270 M N -0.596 119.118 119.600 0.190 0.000 2.159 270 M HA -0.096 4.384 4.480 0.000 0.000 0.263 270 M C 2.260 178.616 176.300 0.094 0.000 1.063 270 M CA 1.373 56.787 55.300 0.190 0.000 1.110 270 M CB -0.513 32.188 32.600 0.168 0.000 1.374 270 M HN 0.527 nan 8.290 nan 0.000 0.411 271 G N -0.626 108.215 108.800 0.067 0.000 2.408 271 G HA2 -0.162 3.798 3.960 0.000 0.000 0.217 271 G HA3 -0.162 3.798 3.960 0.000 0.000 0.217 271 G C 1.474 176.404 174.900 0.050 0.000 1.150 271 G CA 1.317 46.447 45.100 0.050 0.000 0.776 271 G HN 0.351 nan 8.290 nan 0.000 0.542 272 T N 1.336 115.915 114.554 0.041 0.000 2.777 272 T HA -0.078 4.272 4.350 0.000 0.000 0.266 272 T C 2.548 177.273 174.700 0.042 0.000 1.040 272 T CA 1.344 63.466 62.100 0.037 0.000 1.141 272 T CB -0.213 68.661 68.868 0.009 0.000 0.868 272 T HN 0.200 nan 8.240 nan 0.000 0.444 273 M N 1.092 120.719 119.600 0.045 0.000 2.080 273 M HA -0.135 4.345 4.480 0.000 0.000 0.260 273 M C 2.048 178.377 176.300 0.048 0.000 1.068 273 M CA 1.530 56.860 55.300 0.051 0.000 1.109 273 M CB -0.474 32.171 32.600 0.075 0.000 1.342 273 M HN 0.080 nan 8.290 nan 0.000 0.405 274 D N 0.451 120.880 120.400 0.048 0.000 2.117 274 D HA -0.115 4.525 4.640 0.000 0.000 0.197 274 D C 1.844 178.165 176.300 0.035 0.000 0.987 274 D CA 1.164 55.185 54.000 0.034 0.000 0.829 274 D CB -0.307 40.511 40.800 0.029 0.000 0.961 274 D HN 0.378 nan 8.370 nan 0.000 0.460 275 I N 0.244 120.850 120.570 0.060 0.000 2.546 275 I HA -0.193 3.977 4.170 0.000 0.000 0.255 275 I C 1.928 178.133 176.117 0.146 0.000 1.163 275 I CA 0.555 61.917 61.300 0.102 0.000 1.457 275 I CB 0.284 38.365 38.000 0.136 0.000 1.092 275 I HN -0.170 nan 8.210 nan 0.000 0.434 276 V N 0.918 120.893 119.914 0.101 0.000 2.427 276 V HA -0.261 3.859 4.120 0.000 0.000 0.248 276 V C 2.411 178.551 176.094 0.077 0.000 1.051 276 V CA 1.885 64.245 62.300 0.100 0.000 1.048 276 V CB -0.545 31.316 31.823 0.063 0.000 0.666 276 V HN 0.362 nan 8.190 nan 0.000 0.456 277 K N 0.257 120.684 120.400 0.044 0.000 2.097 277 K HA -0.145 4.175 4.320 0.000 0.000 0.205 277 K C 1.898 178.491 176.600 -0.012 0.000 1.050 277 K CA 1.401 57.700 56.287 0.020 0.000 0.938 277 K CB -0.514 31.993 32.500 0.012 0.000 0.718 277 K HN 0.296 nan 8.250 nan 0.000 0.442 278 L N 0.668 121.862 121.223 -0.049 0.000 2.083 278 L HA -0.126 4.214 4.340 0.000 0.000 0.209 278 L C 1.229 177.931 176.870 -0.281 0.000 1.083 278 L CA 1.843 56.584 54.840 -0.166 0.000 0.752 278 L CB -0.456 41.470 42.059 -0.222 0.000 0.899 278 L HN 0.363 nan 8.230 nan 0.000 0.433 279 H N -0.476 118.602 119.070 0.013 0.000 2.645 279 H HA 0.310 4.866 4.556 0.000 0.000 0.300 279 H C 1.469 176.803 175.328 0.011 0.000 1.065 279 H CA 0.596 56.651 56.048 0.012 0.000 1.173 279 H CB -0.257 29.513 29.762 0.012 0.000 1.383 279 H HN 0.495 nan 8.280 nan 0.000 0.566 280 G N 0.117 108.944 108.800 0.045 0.000 2.176 280 G HA2 -0.246 3.714 3.960 0.000 0.000 0.253 280 G HA3 -0.246 3.714 3.960 0.000 0.000 0.253 280 G C 0.841 175.767 174.900 0.044 0.000 0.979 280 G CA 0.111 45.236 45.100 0.041 0.000 0.641 280 G HN 0.718 nan 8.290 nan 0.000 0.530 281 G N -0.668 108.166 108.800 0.056 0.000 2.528 281 G HA2 0.579 4.539 3.960 0.000 0.000 0.289 281 G HA3 0.579 4.539 3.960 0.000 0.000 0.289 281 G C -0.629 174.293 174.900 0.036 0.000 1.192 281 G CA -0.169 44.959 45.100 0.047 0.000 0.921 281 G HN 0.254 nan 8.290 nan 0.000 0.512 282 E N 0.929 121.149 120.200 0.033 0.000 2.186 282 E HA 0.357 4.707 4.350 0.000 0.000 0.255 282 E C -2.324 174.294 176.600 0.031 0.000 0.881 282 E CA -2.021 54.396 56.400 0.028 0.000 0.752 282 E CB 2.216 31.931 29.700 0.025 0.000 1.176 282 E HN 0.202 nan 8.360 nan 0.000 0.421 283 P HA 0.010 nan 4.420 nan 0.000 0.267 283 P C -0.213 177.105 177.300 0.029 0.000 1.205 283 P CA 0.113 63.232 63.100 0.031 0.000 0.765 283 P CB 1.697 33.418 31.700 0.035 0.000 0.828 284 A N 3.680 126.521 122.820 0.034 0.000 2.081 284 A HA 0.050 4.370 4.320 0.000 0.000 0.214 284 A C 0.916 178.516 177.584 0.028 0.000 1.158 284 A CA 0.709 52.770 52.037 0.040 0.000 0.724 284 A CB -0.373 18.662 19.000 0.059 0.000 0.826 284 A HN 0.803 nan 8.150 nan 0.000 0.463 285 N N -2.290 116.419 118.700 0.016 0.000 3.227 285 N HA 0.269 5.009 4.740 0.000 0.000 0.241 285 N C -1.488 174.029 175.510 0.011 0.000 1.480 285 N CA -0.543 52.480 53.050 -0.046 0.000 0.886 285 N CB 0.645 39.115 38.487 -0.028 0.000 1.406 285 N HN 0.091 nan 8.380 nan 0.000 0.514 286 F N 0.885 120.703 119.950 -0.221 0.000 2.458 286 F HA 0.756 5.283 4.527 0.000 0.000 0.336 286 F C -1.546 174.188 175.800 -0.111 0.000 1.114 286 F CA -0.858 57.062 58.000 -0.132 0.000 0.987 286 F CB 1.211 40.133 39.000 -0.130 0.000 1.130 286 F HN 0.486 nan 8.300 nan 0.000 0.458 287 L N 6.440 127.340 121.223 -0.538 0.000 2.596 287 L HA 0.380 4.720 4.340 0.000 0.000 0.265 287 L C -1.992 174.551 176.870 -0.545 0.000 0.962 287 L CA -0.517 54.136 54.840 -0.311 0.000 0.891 287 L CB 1.158 43.205 42.059 -0.020 0.000 1.248 287 L HN 0.731 nan 8.230 nan 0.000 0.410 288 D N 3.728 123.804 120.400 -0.539 0.000 2.329 288 D HA 0.284 4.924 4.640 0.000 0.000 0.232 288 D C 0.684 176.909 176.300 -0.124 0.000 1.088 288 D CA -0.323 53.455 54.000 -0.371 0.000 0.835 288 D CB 1.731 42.363 40.800 -0.281 0.000 1.078 288 D HN 0.323 nan 8.370 nan 0.000 0.495 289 V N 4.231 124.082 119.914 -0.105 0.000 2.970 289 V HA 0.041 4.161 4.120 0.000 0.000 0.260 289 V C 2.239 178.335 176.094 0.003 0.000 1.100 289 V CA 1.402 63.677 62.300 -0.042 0.000 1.122 289 V CB -1.082 30.709 31.823 -0.054 0.000 0.721 289 V HN 0.928 nan 8.190 nan 0.000 0.483 290 G N 0.654 109.454 108.800 0.001 0.000 2.868 290 G HA2 -0.396 3.564 3.960 0.000 0.000 0.368 290 G HA3 -0.396 3.564 3.960 0.000 0.000 0.368 290 G C 0.913 175.835 174.900 0.035 0.000 1.209 290 G CA 0.889 46.005 45.100 0.027 0.000 1.065 290 G HN 1.119 nan 8.290 nan 0.000 0.679 291 G N 0.581 109.413 108.800 0.052 0.000 3.026 291 G HA2 0.461 4.421 3.960 0.000 0.000 0.232 291 G HA3 0.461 4.421 3.960 0.000 0.000 0.232 291 G C 0.946 175.879 174.900 0.056 0.000 1.241 291 G CA 0.637 45.774 45.100 0.062 0.000 0.858 291 G HN 1.705 nan 8.290 nan 0.000 0.592 292 G N -0.503 108.332 108.800 0.058 0.000 2.254 292 G HA2 0.525 4.485 3.960 0.000 0.000 0.253 292 G HA3 0.525 4.485 3.960 0.000 0.000 0.253 292 G C 0.868 175.801 174.900 0.055 0.000 1.246 292 G CA 0.446 45.577 45.100 0.052 0.000 0.946 292 G HN 1.472 nan 8.290 nan 0.000 0.474 293 A N 3.577 126.421 122.820 0.040 0.000 3.078 293 A HA 0.362 4.682 4.320 0.000 0.000 0.258 293 A C 1.555 179.163 177.584 0.039 0.000 1.971 293 A CA 0.576 52.632 52.037 0.032 0.000 1.524 293 A CB -1.201 17.812 19.000 0.021 0.000 0.871 293 A HN 1.127 nan 8.150 nan 0.000 0.609 294 T N -2.479 112.108 114.554 0.055 0.000 2.726 294 T HA 0.176 4.526 4.350 0.000 0.000 0.294 294 T C 1.198 175.923 174.700 0.042 0.000 1.013 294 T CA 0.140 62.273 62.100 0.056 0.000 0.996 294 T CB 0.796 69.713 68.868 0.083 0.000 1.016 294 T HN 0.456 nan 8.240 nan 0.000 0.529 295 K N 0.160 120.581 120.400 0.036 0.000 2.057 295 K HA -0.168 4.153 4.320 0.000 0.000 0.207 295 K C 2.093 178.689 176.600 -0.007 0.000 1.049 295 K CA 1.819 58.118 56.287 0.020 0.000 0.931 295 K CB -0.232 32.277 32.500 0.016 0.000 0.714 295 K HN 0.699 nan 8.250 nan 0.000 0.440 296 E N 0.206 120.409 120.200 0.005 0.000 2.051 296 E HA -0.177 4.173 4.350 0.000 0.000 0.192 296 E C 2.045 178.496 176.600 -0.248 0.000 0.991 296 E CA 1.332 57.691 56.400 -0.070 0.000 0.799 296 E CB -0.114 29.660 29.700 0.122 0.000 0.748 296 E HN 0.227 nan 8.360 nan 0.000 0.449 297 R N 0.193 120.656 120.500 -0.062 0.000 2.075 297 R HA -0.082 4.258 4.340 0.000 0.000 0.232 297 R C 2.019 178.243 176.300 -0.127 0.000 1.126 297 R CA 1.017 57.072 56.100 -0.075 0.000 0.963 297 R CB -0.166 30.209 30.300 0.125 0.000 0.858 297 R HN 0.067 nan 8.270 nan 0.000 0.435 298 V N 0.144 120.028 119.914 -0.050 0.000 2.515 298 V HA -0.199 3.921 4.120 0.000 0.000 0.250 298 V C 2.062 178.194 176.094 0.063 0.000 1.058 298 V CA 2.156 64.452 62.300 -0.007 0.000 1.064 298 V CB -0.333 31.532 31.823 0.071 0.000 0.675 298 V HN 0.467 nan 8.190 nan 0.000 0.461 299 T N -0.604 113.946 114.554 -0.007 0.000 2.708 299 T HA -0.176 4.174 4.350 0.000 0.000 0.266 299 T C 1.944 176.574 174.700 -0.118 0.000 1.037 299 T CA 1.415 63.507 62.100 -0.013 0.000 1.146 299 T CB -0.223 68.579 68.868 -0.110 0.000 0.865 299 T HN 0.398 nan 8.240 nan 0.000 0.435 300 E N 1.143 121.121 120.200 -0.369 0.000 2.085 300 E HA -0.068 4.282 4.350 0.000 0.000 0.194 300 E C 2.549 178.985 176.600 -0.273 0.000 0.994 300 E CA 1.193 57.295 56.400 -0.497 0.000 0.801 300 E CB -0.626 28.452 29.700 -1.036 0.000 0.743 300 E HN 0.492 nan 8.360 nan 0.000 0.453 301 A N 0.483 123.174 122.820 -0.215 0.000 1.892 301 A HA -0.201 4.119 4.320 0.000 0.000 0.218 301 A C 2.134 179.605 177.584 -0.188 0.000 1.188 301 A CA 1.479 53.398 52.037 -0.197 0.000 0.631 301 A CB -0.887 17.973 19.000 -0.234 0.000 0.822 301 A HN 0.185 nan 8.150 nan 0.000 0.447 302 F N 0.018 119.895 119.950 -0.121 0.000 2.113 302 F HA -0.098 4.429 4.527 0.000 0.000 0.297 302 F C 2.350 178.087 175.800 -0.104 0.000 1.103 302 F CA 1.876 59.821 58.000 -0.091 0.000 1.248 302 F CB -0.317 38.633 39.000 -0.083 0.000 0.999 302 F HN 0.117 nan 8.300 nan 0.000 0.475 303 K N 0.237 120.676 120.400 0.064 0.000 2.044 303 K HA -0.227 4.093 4.320 0.000 0.000 0.210 303 K C 2.044 178.601 176.600 -0.071 0.000 1.049 303 K CA 2.022 58.295 56.287 -0.024 0.000 0.927 303 K CB -0.564 31.884 32.500 -0.087 0.000 0.713 303 K HN 0.258 nan 8.250 nan 0.000 0.443 304 I N 0.782 121.266 120.570 -0.144 0.000 2.179 304 I HA -0.284 3.886 4.170 0.000 0.000 0.242 304 I C 2.263 178.227 176.117 -0.254 0.000 1.088 304 I CA 1.249 62.390 61.300 -0.264 0.000 1.357 304 I CB -0.235 37.536 38.000 -0.383 0.000 1.051 304 I HN 0.131 nan 8.210 nan 0.000 0.409 305 I N 0.431 120.920 120.570 -0.136 0.000 2.226 305 I HA -0.296 3.874 4.170 0.000 0.000 0.245 305 I C 2.278 178.421 176.117 0.045 0.000 1.100 305 I CA 1.514 62.821 61.300 0.012 0.000 1.374 305 I CB -0.261 37.743 38.000 0.007 0.000 1.057 305 I HN 0.216 nan 8.210 nan 0.000 0.413 306 L N 0.331 121.581 121.223 0.045 0.000 2.395 306 L HA -0.088 4.252 4.340 0.000 0.000 0.218 306 L C 2.601 179.488 176.870 0.028 0.000 1.130 306 L CA 0.855 55.730 54.840 0.060 0.000 0.826 306 L CB -0.531 41.578 42.059 0.084 0.000 0.941 306 L HN 0.330 nan 8.230 nan 0.000 0.451 307 S N -1.423 114.274 115.700 -0.005 0.000 2.493 307 S HA -0.176 4.295 4.470 0.000 0.000 0.243 307 S C 0.854 175.466 174.600 0.020 0.000 0.991 307 S CA 0.564 58.759 58.200 -0.008 0.000 0.957 307 S CB -0.511 62.664 63.200 -0.042 0.000 0.756 307 S HN 0.387 nan 8.310 nan 0.000 0.521 308 D N 1.548 121.975 120.400 0.044 0.000 2.380 308 D HA 0.206 4.846 4.640 0.000 0.000 0.230 308 D C 0.324 176.656 176.300 0.053 0.000 1.154 308 D CA -0.453 53.587 54.000 0.066 0.000 0.859 308 D CB 0.782 41.646 40.800 0.107 0.000 1.045 308 D HN -0.090 nan 8.370 nan 0.000 0.495 309 D N 2.815 123.240 120.400 0.042 0.000 2.203 309 D HA -0.172 4.468 4.640 0.000 0.000 0.199 309 D C 1.366 177.688 176.300 0.037 0.000 0.997 309 D CA 0.944 54.965 54.000 0.035 0.000 0.863 309 D CB 0.447 41.264 40.800 0.028 0.000 0.928 309 D HN 0.429 nan 8.370 nan 0.000 0.458 310 K N 0.216 120.642 120.400 0.042 0.000 2.439 310 K HA 0.023 4.344 4.320 0.000 0.000 0.197 310 K C 0.542 177.169 176.600 0.044 0.000 1.041 310 K CA -0.042 56.269 56.287 0.040 0.000 0.970 310 K CB -0.386 32.139 32.500 0.042 0.000 0.773 310 K HN 0.071 nan 8.250 nan 0.000 0.479 311 V N 3.372 123.317 119.914 0.052 0.000 2.485 311 V HA -0.005 4.116 4.120 0.000 0.000 0.287 311 V C 1.275 177.398 176.094 0.049 0.000 1.022 311 V CA 0.378 62.711 62.300 0.056 0.000 1.067 311 V CB 0.727 32.592 31.823 0.071 0.000 0.967 311 V HN 0.132 nan 8.190 nan 0.000 0.479 312 K N 3.233 123.660 120.400 0.045 0.000 2.360 312 K HA 0.500 4.821 4.320 0.000 0.000 0.196 312 K C 0.304 176.930 176.600 0.042 0.000 1.049 312 K CA 0.544 56.854 56.287 0.038 0.000 1.049 312 K CB 1.282 33.801 32.500 0.031 0.000 0.881 312 K HN 0.740 nan 8.250 nan 0.000 0.542 313 A N 0.261 123.112 122.820 0.051 0.000 2.612 313 A HA 0.617 4.937 4.320 0.000 0.000 0.293 313 A C -1.476 176.151 177.584 0.072 0.000 1.075 313 A CA -0.591 51.480 52.037 0.058 0.000 0.680 313 A CB 1.631 20.657 19.000 0.043 0.000 1.279 313 A HN -0.140 nan 8.150 nan 0.000 0.411 314 V N 1.213 121.183 119.914 0.093 0.000 2.577 314 V HA 0.540 4.660 4.120 0.000 0.000 0.303 314 V C -1.028 175.102 176.094 0.059 0.000 1.042 314 V CA -0.420 61.931 62.300 0.085 0.000 0.872 314 V CB 1.460 33.382 31.823 0.165 0.000 0.998 314 V HN 0.924 nan 8.190 nan 0.000 0.423 315 L N 6.955 128.187 121.223 0.015 0.000 2.265 315 L HA 0.678 5.018 4.340 0.000 0.000 0.289 315 L C -0.485 176.365 176.870 -0.032 0.000 1.033 315 L CA 0.153 54.996 54.840 0.004 0.000 0.814 315 L CB 1.490 43.551 42.059 0.004 0.000 1.203 315 L HN 0.442 nan 8.230 nan 0.000 0.423 316 V N 5.143 125.044 119.914 -0.022 0.000 2.370 316 V HA 0.480 4.600 4.120 0.000 0.000 0.279 316 V C -0.277 175.802 176.094 -0.026 0.000 1.029 316 V CA -0.544 61.725 62.300 -0.051 0.000 0.870 316 V CB 1.236 33.045 31.823 -0.022 0.000 0.984 316 V HN 0.829 nan 8.190 nan 0.000 0.451 317 N N 5.314 123.994 118.700 -0.032 0.000 2.531 317 N HA 0.445 5.185 4.740 0.000 0.000 0.268 317 N C -1.384 174.131 175.510 0.009 0.000 1.023 317 N CA -0.442 52.606 53.050 -0.004 0.000 0.896 317 N CB 0.985 39.476 38.487 0.006 0.000 1.233 317 N HN 0.435 nan 8.380 nan 0.000 0.512 318 I N 3.577 124.157 120.570 0.017 0.000 2.411 318 I HA 0.361 4.531 4.170 0.000 0.000 0.284 318 I C -0.941 175.224 176.117 0.080 0.000 1.012 318 I CA -0.677 60.647 61.300 0.040 0.000 1.119 318 I CB 0.549 38.556 38.000 0.012 0.000 1.261 318 I HN 0.400 nan 8.210 nan 0.000 0.448 319 F N 5.944 125.884 119.950 -0.016 0.000 2.382 319 F HA 0.690 5.217 4.527 0.000 0.000 0.361 319 F C 0.735 176.532 175.800 -0.006 0.000 1.109 319 F CA -0.054 57.940 58.000 -0.009 0.000 1.031 319 F CB 0.852 39.847 39.000 -0.007 0.000 1.234 319 F HN 0.791 nan 8.300 nan 0.000 0.445 320 G N 3.161 112.172 108.800 0.352 0.000 2.512 320 G HA2 0.366 4.326 3.960 0.000 0.000 0.240 320 G HA3 0.366 4.326 3.960 0.000 0.000 0.240 320 G C 0.212 175.187 174.900 0.125 0.000 1.246 320 G CA -0.071 45.176 45.100 0.246 0.000 0.919 320 G HN 2.225 nan 8.290 nan 0.000 0.577 321 G N -2.193 106.663 108.800 0.093 0.000 2.566 321 G HA2 0.319 4.279 3.960 0.000 0.000 0.599 321 G HA3 0.319 4.279 3.960 0.000 0.000 0.599 321 G C 0.697 175.625 174.900 0.047 0.000 1.292 321 G CA 0.719 45.854 45.100 0.059 0.000 0.922 321 G HN 2.367 nan 8.290 nan 0.000 0.514 322 I N -2.226 118.367 120.570 0.038 0.000 3.793 322 I HA 0.515 4.685 4.170 0.000 0.000 0.315 322 I C 0.334 176.468 176.117 0.029 0.000 1.275 322 I CA -0.263 61.056 61.300 0.032 0.000 1.214 322 I CB 0.154 38.170 38.000 0.028 0.000 1.018 322 I HN 0.308 nan 8.210 nan 0.000 0.439 323 V N 2.120 122.052 119.914 0.030 0.000 2.495 323 V HA 0.415 4.535 4.120 0.000 0.000 0.298 323 V C 0.373 176.480 176.094 0.021 0.000 1.031 323 V CA -0.757 61.558 62.300 0.026 0.000 0.871 323 V CB 1.486 33.325 31.823 0.028 0.000 0.988 323 V HN 0.261 nan 8.190 nan 0.000 0.432 324 R N 1.847 122.356 120.500 0.016 0.000 2.640 324 R HA 0.063 4.403 4.340 0.000 0.000 0.270 324 R C 1.050 177.353 176.300 0.004 0.000 1.024 324 R CA -0.263 55.842 56.100 0.009 0.000 1.085 324 R CB 0.154 30.458 30.300 0.006 0.000 0.963 324 R HN 0.865 nan 8.270 nan 0.000 0.426 325 C N 1.776 121.072 119.300 -0.006 0.000 2.391 325 C HA -0.173 4.287 4.460 0.000 0.000 0.276 325 C C 2.281 177.266 174.990 -0.007 0.000 1.217 325 C CA 1.491 60.501 59.018 -0.013 0.000 1.766 325 C CB -0.909 26.812 27.740 -0.032 0.000 2.046 325 C HN 0.916 nan 8.230 nan 0.000 0.475 326 D N 0.687 121.083 120.400 -0.006 0.000 2.178 326 D HA -0.129 4.511 4.640 0.000 0.000 0.202 326 D C 1.896 178.198 176.300 0.002 0.000 0.974 326 D CA 1.104 55.102 54.000 -0.004 0.000 0.841 326 D CB -0.666 40.132 40.800 -0.005 0.000 0.953 326 D HN 0.487 nan 8.370 nan 0.000 0.478 327 L N 0.210 121.437 121.223 0.006 0.000 2.109 327 L HA -0.016 4.324 4.340 0.000 0.000 0.207 327 L C 2.814 179.693 176.870 0.015 0.000 1.086 327 L CA 0.504 55.350 54.840 0.011 0.000 0.760 327 L CB -0.262 41.805 42.059 0.014 0.000 0.910 327 L HN -0.034 nan 8.230 nan 0.000 0.437 328 I N 0.162 120.741 120.570 0.015 0.000 2.226 328 I HA -0.266 3.904 4.170 0.000 0.000 0.245 328 I C 2.823 178.956 176.117 0.027 0.000 1.100 328 I CA 1.136 62.449 61.300 0.022 0.000 1.374 328 I CB -0.428 37.582 38.000 0.017 0.000 1.057 328 I HN 0.194 nan 8.210 nan 0.000 0.413 329 A N 0.580 123.409 122.820 0.016 0.000 1.902 329 A HA -0.234 4.086 4.320 0.000 0.000 0.217 329 A C 1.951 179.542 177.584 0.012 0.000 1.181 329 A CA 1.989 54.035 52.037 0.015 0.000 0.623 329 A CB -0.555 18.447 19.000 0.003 0.000 0.818 329 A HN 0.323 nan 8.150 nan 0.000 0.443 330 D N -0.309 120.095 120.400 0.007 0.000 2.117 330 D HA -0.086 4.554 4.640 0.000 0.000 0.197 330 D C 2.066 178.368 176.300 0.004 0.000 0.987 330 D CA 1.494 55.495 54.000 0.002 0.000 0.829 330 D CB -0.661 40.141 40.800 0.002 0.000 0.961 330 D HN 0.440 nan 8.370 nan 0.000 0.460 331 G N 0.519 109.330 108.800 0.018 0.000 2.408 331 G HA2 -0.175 3.785 3.960 0.000 0.000 0.217 331 G HA3 -0.175 3.785 3.960 0.000 0.000 0.217 331 G C 1.793 176.720 174.900 0.045 0.000 1.150 331 G CA 0.143 45.259 45.100 0.027 0.000 0.776 331 G HN 0.266 nan 8.290 nan 0.000 0.542 332 I N 0.341 120.953 120.570 0.069 0.000 2.315 332 I HA -0.083 4.087 4.170 0.000 0.000 0.248 332 I C 2.572 178.672 176.117 -0.029 0.000 1.117 332 I CA 0.597 61.968 61.300 0.118 0.000 1.404 332 I CB -0.088 38.003 38.000 0.150 0.000 1.071 332 I HN 0.154 nan 8.210 nan 0.000 0.419 333 I N 0.465 121.016 120.570 -0.032 0.000 2.202 333 I HA -0.201 3.969 4.170 0.000 0.000 0.242 333 I C 2.654 178.716 176.117 -0.091 0.000 1.091 333 I CA 1.628 62.888 61.300 -0.067 0.000 1.368 333 I CB -0.780 37.196 38.000 -0.039 0.000 1.058 333 I HN 0.243 nan 8.210 nan 0.000 0.410 334 G N 0.353 109.116 108.800 -0.062 0.000 2.418 334 G HA2 -0.240 3.720 3.960 0.000 0.000 0.217 334 G HA3 -0.240 3.720 3.960 0.000 0.000 0.217 334 G C 1.844 176.684 174.900 -0.101 0.000 1.158 334 G CA 0.842 45.903 45.100 -0.065 0.000 0.771 334 G HN 0.489 nan 8.290 nan 0.000 0.545 335 A N 0.268 123.021 122.820 -0.113 0.000 1.858 335 A HA 0.028 4.348 4.320 0.000 0.000 0.216 335 A C 2.618 179.994 177.584 -0.346 0.000 1.190 335 A CA 1.953 53.888 52.037 -0.170 0.000 0.617 335 A CB -0.860 18.114 19.000 -0.044 0.000 0.827 335 A HN 0.274 nan 8.150 nan 0.000 0.443 336 V N -0.101 119.528 119.914 -0.476 0.000 2.324 336 V HA -0.309 3.811 4.120 0.000 0.000 0.250 336 V C 3.007 178.945 176.094 -0.260 0.000 1.060 336 V CA 2.235 64.252 62.300 -0.472 0.000 1.042 336 V CB -1.324 30.268 31.823 -0.384 0.000 0.650 336 V HN 0.662 nan 8.190 nan 0.000 0.450 337 A N -0.687 122.025 122.820 -0.180 0.000 1.832 337 A HA -0.227 4.094 4.320 0.000 0.000 0.214 337 A C 2.316 179.835 177.584 -0.109 0.000 1.204 337 A CA 1.657 53.622 52.037 -0.120 0.000 0.606 337 A CB -0.675 18.272 19.000 -0.089 0.000 0.849 337 A HN 0.538 nan 8.150 nan 0.000 0.445 338 E N -0.248 119.890 120.200 -0.103 0.000 2.130 338 E HA -0.164 4.186 4.350 0.000 0.000 0.196 338 E C 1.710 178.258 176.600 -0.088 0.000 0.998 338 E CA 1.680 58.030 56.400 -0.083 0.000 0.806 338 E CB -0.076 29.580 29.700 -0.073 0.000 0.738 338 E HN 0.315 nan 8.360 nan 0.000 0.459 339 V N -0.246 119.596 119.914 -0.120 0.000 3.129 339 V HA 0.030 4.150 4.120 0.000 0.000 0.259 339 V C 1.252 177.289 176.094 -0.095 0.000 1.116 339 V CA 0.920 63.159 62.300 -0.102 0.000 1.127 339 V CB 0.091 31.848 31.823 -0.111 0.000 0.742 339 V HN 0.539 nan 8.190 nan 0.000 0.474 340 G N 1.004 109.736 108.800 -0.114 0.000 2.256 340 G HA2 -0.206 3.754 3.960 0.000 0.000 0.272 340 G HA3 -0.206 3.754 3.960 0.000 0.000 0.272 340 G C 0.037 174.878 174.900 -0.100 0.000 1.076 340 G CA 0.142 45.187 45.100 -0.091 0.000 0.882 340 G HN 0.381 nan 8.290 nan 0.000 0.497 341 V N 0.676 120.493 119.914 -0.161 0.000 2.425 341 V HA 0.147 4.267 4.120 0.000 0.000 0.276 341 V C 1.081 177.111 176.094 -0.107 0.000 1.017 341 V CA 0.877 63.078 62.300 -0.166 0.000 1.062 341 V CB 0.254 31.860 31.823 -0.361 0.000 0.997 341 V HN 0.683 nan 8.190 nan 0.000 0.476 342 N N 3.372 122.038 118.700 -0.057 0.000 2.321 342 N HA 0.289 5.029 4.740 0.000 0.000 0.242 342 N C -0.458 175.041 175.510 -0.019 0.000 1.141 342 N CA -0.373 52.654 53.050 -0.038 0.000 0.864 342 N CB 0.865 39.336 38.487 -0.027 0.000 1.100 342 N HN 0.535 nan 8.380 nan 0.000 0.510 343 V N -4.041 115.866 119.914 -0.012 0.000 3.046 343 V HA 0.765 4.885 4.120 0.000 0.000 0.316 343 V C -2.669 173.433 176.094 0.014 0.000 1.104 343 V CA -2.617 59.691 62.300 0.013 0.000 1.006 343 V CB 2.156 34.004 31.823 0.040 0.000 1.058 343 V HN -0.092 nan 8.190 nan 0.000 0.440 344 P HA 0.341 nan 4.420 nan 0.000 0.275 344 P C -0.849 176.480 177.300 0.049 0.000 1.227 344 P CA -0.059 63.054 63.100 0.022 0.000 0.781 344 P CB 1.511 33.222 31.700 0.018 0.000 0.906 345 V N 3.946 123.891 119.914 0.051 0.000 2.448 345 V HA 0.270 4.390 4.120 0.000 0.000 0.295 345 V C 0.300 176.431 176.094 0.063 0.000 1.025 345 V CA -0.746 61.612 62.300 0.096 0.000 0.859 345 V CB 2.134 34.045 31.823 0.147 0.000 0.988 345 V HN 0.281 nan 8.190 nan 0.000 0.431 346 V N 5.503 125.451 119.914 0.057 0.000 2.435 346 V HA 0.576 4.696 4.120 0.000 0.000 0.290 346 V C -0.288 175.825 176.094 0.032 0.000 1.030 346 V CA -0.494 61.824 62.300 0.031 0.000 0.881 346 V CB 1.937 33.770 31.823 0.017 0.000 0.983 346 V HN 0.627 nan 8.190 nan 0.000 0.445 347 V N 5.081 125.008 119.914 0.021 0.000 2.540 347 V HA 0.650 4.770 4.120 0.000 0.000 0.302 347 V C -0.204 175.887 176.094 -0.006 0.000 1.035 347 V CA -0.832 61.477 62.300 0.015 0.000 0.873 347 V CB 2.061 33.900 31.823 0.026 0.000 0.992 347 V HN 0.788 nan 8.190 nan 0.000 0.428 348 R N 4.896 125.388 120.500 -0.014 0.000 2.409 348 R HA 0.623 4.964 4.340 0.000 0.000 0.313 348 R C -1.920 174.351 176.300 -0.048 0.000 0.953 348 R CA -0.529 55.553 56.100 -0.031 0.000 0.849 348 R CB 1.142 31.429 30.300 -0.021 0.000 1.171 348 R HN 0.778 nan 8.270 nan 0.000 0.458 349 L N 3.444 124.624 121.223 -0.073 0.000 2.346 349 L HA 0.530 4.870 4.340 0.000 0.000 0.276 349 L C -0.086 176.672 176.870 -0.187 0.000 1.006 349 L CA -0.761 54.020 54.840 -0.099 0.000 0.817 349 L CB 2.119 44.139 42.059 -0.066 0.000 1.272 349 L HN 0.409 nan 8.230 nan 0.000 0.421 350 E N 2.082 122.107 120.200 -0.291 0.000 2.275 350 E HA 0.748 5.098 4.350 0.000 0.000 0.270 350 E C -0.201 176.179 176.600 -0.367 0.000 0.882 350 E CA -0.244 55.850 56.400 -0.509 0.000 0.758 350 E CB 2.555 31.514 29.700 -1.234 0.000 1.195 350 E HN 0.794 nan 8.360 nan 0.000 0.419 351 G N 2.878 111.534 108.800 -0.240 0.000 2.270 351 G HA2 -0.147 3.813 3.960 0.000 0.000 0.268 351 G HA3 -0.147 3.813 3.960 0.000 0.000 0.268 351 G C -1.106 173.759 174.900 -0.059 0.000 1.312 351 G CA -1.071 43.971 45.100 -0.098 0.000 1.050 351 G HN 0.369 nan 8.290 nan 0.000 0.474 352 N N 2.217 120.904 118.700 -0.023 0.000 2.438 352 N HA 0.276 5.016 4.740 0.000 0.000 0.267 352 N C 0.422 175.919 175.510 -0.021 0.000 1.222 352 N CA 0.643 53.683 53.050 -0.016 0.000 0.930 352 N CB 0.488 38.974 38.487 -0.001 0.000 1.083 352 N HN 0.633 nan 8.380 nan 0.000 0.476 353 N N -0.146 118.540 118.700 -0.024 0.000 2.937 353 N HA -0.176 4.564 4.740 0.000 0.000 0.248 353 N C 0.893 176.383 175.510 -0.033 0.000 1.069 353 N CA 0.810 53.846 53.050 -0.023 0.000 0.822 353 N CB -1.434 37.044 38.487 -0.015 0.000 1.122 353 N HN 0.627 nan 8.380 nan 0.000 0.554 354 A N 0.753 123.543 122.820 -0.050 0.000 1.869 354 A HA -0.255 4.066 4.320 0.000 0.000 0.218 354 A C 1.950 179.505 177.584 -0.049 0.000 1.203 354 A CA 2.057 54.054 52.037 -0.065 0.000 0.638 354 A CB -0.384 18.558 19.000 -0.097 0.000 0.831 354 A HN 0.571 nan 8.150 nan 0.000 0.450 355 E N -0.940 119.235 120.200 -0.043 0.000 2.204 355 E HA -0.125 4.225 4.350 0.000 0.000 0.194 355 E C 1.922 178.507 176.600 -0.025 0.000 0.989 355 E CA 1.063 57.443 56.400 -0.033 0.000 0.824 355 E CB -0.223 29.459 29.700 -0.029 0.000 0.756 355 E HN 0.563 nan 8.360 nan 0.000 0.477 356 L N 0.678 121.887 121.223 -0.022 0.000 2.131 356 L HA 0.074 4.414 4.340 0.000 0.000 0.206 356 L C 2.172 179.033 176.870 -0.016 0.000 1.087 356 L CA 1.864 56.694 54.840 -0.017 0.000 0.767 356 L CB -0.611 41.440 42.059 -0.014 0.000 0.917 356 L HN 0.031 nan 8.230 nan 0.000 0.441 357 G N -0.736 108.053 108.800 -0.018 0.000 2.422 357 G HA2 -0.242 3.718 3.960 0.000 0.000 0.218 357 G HA3 -0.242 3.718 3.960 0.000 0.000 0.218 357 G C 1.601 176.492 174.900 -0.015 0.000 1.146 357 G CA 0.731 45.822 45.100 -0.015 0.000 0.769 357 G HN 0.618 nan 8.290 nan 0.000 0.547 358 A N 0.649 123.457 122.820 -0.020 0.000 1.902 358 A HA -0.027 4.293 4.320 0.000 0.000 0.217 358 A C 2.207 179.781 177.584 -0.016 0.000 1.181 358 A CA 2.119 54.145 52.037 -0.019 0.000 0.623 358 A CB -0.403 18.582 19.000 -0.025 0.000 0.818 358 A HN 0.402 nan 8.150 nan 0.000 0.443 359 K N -0.014 120.377 120.400 -0.015 0.000 2.025 359 K HA -0.157 4.163 4.320 0.000 0.000 0.207 359 K C 1.980 178.572 176.600 -0.012 0.000 1.049 359 K CA 1.610 57.889 56.287 -0.013 0.000 0.933 359 K CB -0.192 32.300 32.500 -0.013 0.000 0.714 359 K HN 0.452 nan 8.250 nan 0.000 0.438 360 K N 0.617 121.010 120.400 -0.011 0.000 2.103 360 K HA -0.144 4.176 4.320 0.000 0.000 0.207 360 K C 2.193 178.786 176.600 -0.012 0.000 1.048 360 K CA 1.425 57.706 56.287 -0.011 0.000 0.930 360 K CB -0.157 32.337 32.500 -0.009 0.000 0.716 360 K HN 0.184 nan 8.250 nan 0.000 0.444 361 L N 0.447 121.664 121.223 -0.010 0.000 2.005 361 L HA -0.159 4.181 4.340 0.000 0.000 0.207 361 L C 2.680 179.543 176.870 -0.013 0.000 1.072 361 L CA 1.164 55.998 54.840 -0.010 0.000 0.744 361 L CB -0.695 41.361 42.059 -0.005 0.000 0.895 361 L HN 0.196 nan 8.230 nan 0.000 0.433 362 A N -0.135 122.678 122.820 -0.012 0.000 1.940 362 A HA -0.233 4.088 4.320 0.000 0.000 0.219 362 A C 1.735 179.312 177.584 -0.013 0.000 1.176 362 A CA 2.108 54.138 52.037 -0.012 0.000 0.631 362 A CB -0.501 18.491 19.000 -0.012 0.000 0.814 362 A HN 0.395 nan 8.150 nan 0.000 0.446 363 D N -0.598 119.794 120.400 -0.013 0.000 2.349 363 D HA -0.011 4.629 4.640 0.000 0.000 0.224 363 D C 2.098 178.388 176.300 -0.015 0.000 1.029 363 D CA 1.041 55.033 54.000 -0.013 0.000 0.879 363 D CB -0.027 40.766 40.800 -0.012 0.000 0.906 363 D HN 0.594 nan 8.370 nan 0.000 0.528 364 S N -0.574 115.115 115.700 -0.018 0.000 2.436 364 S HA 0.087 4.557 4.470 0.000 0.000 0.228 364 S C 1.956 176.542 174.600 -0.023 0.000 1.014 364 S CA 1.080 59.267 58.200 -0.022 0.000 0.950 364 S CB -0.017 63.167 63.200 -0.026 0.000 0.784 364 S HN 0.269 nan 8.310 nan 0.000 0.504 365 G N 0.840 109.628 108.800 -0.021 0.000 2.205 365 G HA2 -0.236 3.724 3.960 0.000 0.000 0.261 365 G HA3 -0.236 3.724 3.960 0.000 0.000 0.261 365 G C 0.070 174.954 174.900 -0.026 0.000 0.980 365 G CA 0.401 45.488 45.100 -0.021 0.000 0.632 365 G HN 0.556 nan 8.290 nan 0.000 0.533 366 L N 0.308 121.511 121.223 -0.032 0.000 2.472 366 L HA 0.291 4.632 4.340 0.000 0.000 0.260 366 L C 1.022 177.871 176.870 -0.034 0.000 1.209 366 L CA -0.538 54.277 54.840 -0.042 0.000 0.817 366 L CB 0.312 42.336 42.059 -0.058 0.000 1.106 366 L HN 0.152 nan 8.230 nan 0.000 0.479 367 N N 2.539 121.217 118.700 -0.037 0.000 2.739 367 N HA 0.291 5.031 4.740 0.000 0.000 0.266 367 N C -1.182 174.316 175.510 -0.019 0.000 1.168 367 N CA 0.168 53.203 53.050 -0.024 0.000 1.055 367 N CB -0.441 38.033 38.487 -0.021 0.000 1.393 367 N HN 0.361 nan 8.380 nan 0.000 0.514 368 I N 3.680 124.242 120.570 -0.014 0.000 2.534 368 I HA 0.285 4.455 4.170 0.000 0.000 0.286 368 I C -0.655 175.463 176.117 0.001 0.000 1.094 368 I CA -0.865 60.434 61.300 -0.000 0.000 1.055 368 I CB 1.522 39.520 38.000 -0.003 0.000 1.225 368 I HN 0.027 nan 8.210 nan 0.000 0.435 369 I N 4.613 125.186 120.570 0.006 0.000 2.365 369 I HA 0.443 4.614 4.170 0.000 0.000 0.291 369 I C 0.761 176.878 176.117 -0.000 0.000 1.004 369 I CA -0.554 60.746 61.300 -0.000 0.000 1.311 369 I CB 1.414 39.413 38.000 -0.002 0.000 1.401 369 I HN 0.569 nan 8.210 nan 0.000 0.491 370 A N 5.591 128.407 122.820 -0.007 0.000 2.276 370 A HA 0.717 5.037 4.320 0.000 0.000 0.300 370 A C 0.422 177.996 177.584 -0.017 0.000 1.235 370 A CA -0.417 51.614 52.037 -0.011 0.000 0.867 370 A CB 0.260 19.252 19.000 -0.015 0.000 1.137 370 A HN 0.881 nan 8.150 nan 0.000 0.527 371 A N 2.879 125.688 122.820 -0.019 0.000 2.287 371 A HA 0.595 4.915 4.320 0.000 0.000 0.273 371 A C 0.282 177.847 177.584 -0.032 0.000 1.091 371 A CA -0.463 51.558 52.037 -0.025 0.000 0.817 371 A CB 0.355 19.340 19.000 -0.026 0.000 1.069 371 A HN 0.728 nan 8.150 nan 0.000 0.492 372 K N 0.941 121.321 120.400 -0.033 0.000 2.432 372 K HA 0.495 4.815 4.320 0.000 0.000 0.226 372 K C 0.087 176.666 176.600 -0.036 0.000 1.057 372 K CA 0.505 56.771 56.287 -0.035 0.000 1.034 372 K CB 0.610 33.092 32.500 -0.029 0.000 1.561 372 K HN 1.445 nan 8.250 nan 0.000 0.492 373 G N 1.180 109.956 108.800 -0.040 0.000 2.699 373 G HA2 -0.233 3.727 3.960 0.000 0.000 0.686 373 G HA3 -0.233 3.727 3.960 0.000 0.000 0.686 373 G C 0.155 175.043 174.900 -0.021 0.000 1.301 373 G CA -0.975 44.107 45.100 -0.029 0.000 0.816 373 G HN 0.295 nan 8.290 nan 0.000 0.595 374 L N 1.082 122.307 121.223 0.002 0.000 1.963 374 L HA -0.075 4.265 4.340 0.000 0.000 0.220 374 L C 3.197 180.057 176.870 -0.017 0.000 1.076 374 L CA 3.515 58.364 54.840 0.015 0.000 0.772 374 L CB -1.571 40.521 42.059 0.054 0.000 0.892 374 L HN 0.939 nan 8.230 nan 0.000 0.435 375 T N -0.753 113.784 114.554 -0.028 0.000 2.665 375 T HA -0.245 4.106 4.350 0.000 0.000 0.268 375 T C 1.553 176.125 174.700 -0.213 0.000 1.035 375 T CA 1.637 63.661 62.100 -0.127 0.000 1.151 375 T CB -0.403 68.418 68.868 -0.078 0.000 0.862 375 T HN 0.473 nan 8.240 nan 0.000 0.438 376 D N 1.259 121.588 120.400 -0.119 0.000 2.092 376 D HA -0.099 4.541 4.640 0.000 0.000 0.193 376 D C 2.274 178.517 176.300 -0.095 0.000 0.994 376 D CA 1.528 55.466 54.000 -0.104 0.000 0.828 376 D CB -0.480 40.284 40.800 -0.061 0.000 0.963 376 D HN 0.337 nan 8.370 nan 0.000 0.450 377 A N 0.551 123.332 122.820 -0.065 0.000 1.917 377 A HA -0.065 4.256 4.320 0.000 0.000 0.219 377 A C 2.425 179.982 177.584 -0.045 0.000 1.182 377 A CA 2.808 54.820 52.037 -0.041 0.000 0.633 377 A CB -1.278 17.709 19.000 -0.022 0.000 0.819 377 A HN 0.388 nan 8.150 nan 0.000 0.448 378 A N -0.851 121.928 122.820 -0.069 0.000 1.845 378 A HA -0.232 4.088 4.320 0.000 0.000 0.215 378 A C 2.121 179.662 177.584 -0.071 0.000 1.195 378 A CA 1.767 53.778 52.037 -0.044 0.000 0.616 378 A CB -0.790 18.203 19.000 -0.011 0.000 0.832 378 A HN 0.632 nan 8.150 nan 0.000 0.443 379 Q N -0.643 119.039 119.800 -0.196 0.000 2.112 379 Q HA -0.270 4.070 4.340 0.000 0.000 0.206 379 Q C 2.359 178.329 176.000 -0.050 0.000 0.987 379 Q CA 1.966 57.692 55.803 -0.129 0.000 0.858 379 Q CB -0.250 28.382 28.738 -0.176 0.000 0.905 379 Q HN 0.753 nan 8.270 nan 0.000 0.420 380 Q N -0.206 119.564 119.800 -0.050 0.000 2.079 380 Q HA -0.124 4.216 4.340 0.000 0.000 0.200 380 Q C 2.301 178.299 176.000 -0.005 0.000 0.974 380 Q CA 1.758 57.548 55.803 -0.023 0.000 0.840 380 Q CB -0.030 28.694 28.738 -0.023 0.000 0.898 380 Q HN 0.403 nan 8.270 nan 0.000 0.430 381 V N -1.965 117.949 119.914 0.000 0.000 2.548 381 V HA -0.137 3.983 4.120 0.000 0.000 0.249 381 V C 2.208 178.315 176.094 0.022 0.000 1.055 381 V CA 0.964 63.273 62.300 0.015 0.000 1.065 381 V CB -0.845 30.991 31.823 0.022 0.000 0.681 381 V HN 0.050 nan 8.190 nan 0.000 0.462 382 V N 1.033 120.961 119.914 0.024 0.000 2.307 382 V HA -0.187 3.933 4.120 0.000 0.000 0.245 382 V C 3.010 179.120 176.094 0.026 0.000 1.045 382 V CA 2.285 64.606 62.300 0.035 0.000 1.024 382 V CB -1.071 30.785 31.823 0.055 0.000 0.651 382 V HN 0.592 nan 8.190 nan 0.000 0.449 383 A N -0.123 122.707 122.820 0.018 0.000 1.933 383 A HA -0.107 4.214 4.320 0.000 0.000 0.218 383 A C 2.372 179.964 177.584 0.013 0.000 1.175 383 A CA 1.917 53.963 52.037 0.014 0.000 0.628 383 A CB -0.743 18.261 19.000 0.006 0.000 0.814 383 A HN 0.594 nan 8.150 nan 0.000 0.444 384 A N -0.191 122.637 122.820 0.013 0.000 2.070 384 A HA 0.038 4.358 4.320 0.000 0.000 0.220 384 A C 1.957 179.552 177.584 0.018 0.000 1.159 384 A CA 1.840 53.886 52.037 0.015 0.000 0.656 384 A CB -0.817 18.193 19.000 0.017 0.000 0.800 384 A HN 1.219 nan 8.150 nan 0.000 0.453 385 V N -2.533 117.393 119.914 0.021 0.000 3.621 385 V HA 0.223 4.343 4.120 0.000 0.000 0.285 385 V C 0.470 176.576 176.094 0.020 0.000 1.346 385 V CA 0.102 62.416 62.300 0.022 0.000 1.104 385 V CB -0.738 31.101 31.823 0.027 0.000 0.913 385 V HN 0.470 nan 8.190 nan 0.000 0.432 386 E N 1.304 121.515 120.200 0.018 0.000 2.417 386 E HA 0.362 4.712 4.350 0.000 0.000 0.261 386 E C 1.423 178.032 176.600 0.014 0.000 1.000 386 E CA 1.005 57.415 56.400 0.017 0.000 0.919 386 E CB 0.183 29.892 29.700 0.015 0.000 0.955 386 E HN 0.738 nan 8.360 nan 0.000 0.455 387 G N 4.021 112.829 108.800 0.014 0.000 2.225 387 G HA2 -0.242 3.718 3.960 0.000 0.000 0.254 387 G HA3 -0.242 3.718 3.960 0.000 0.000 0.254 387 G C 0.125 175.033 174.900 0.013 0.000 0.988 387 G CA 0.476 45.584 45.100 0.012 0.000 0.625 387 G HN 0.501 nan 8.290 nan 0.000 0.527 388 K N 0.000 120.409 120.400 0.015 0.000 2.780 388 K HA 0.000 4.320 4.320 0.000 0.000 0.191 388 K CA 0.000 56.296 56.287 0.016 0.000 0.838 388 K CB 0.000 32.510 32.500 0.017 0.000 1.064 388 K HN 0.000 nan 8.250 nan 0.000 0.543