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 2at1_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANPLYQKHII SINDLSRDDL NLVLATAAKL KANPQPELLK HKVIASCFFE DATA SEQUENCE ASTRTRLSFQ TSMHRLGASV VGFSDSANTS LGKKGETLAD TISVISTYVD DATA SEQUENCE AIVMRHPQEG AARLATEFSG NVPVLNAGDG SNQHPTQTLL DLFTIQQTEG DATA SEQUENCE RLDNLHVAMV GDLKYGRTVH SLTQALAKFD GNRFYFIAPD ALAMPEYILD DATA SEQUENCE MLDEKGIAWS LHSSIEEVMA EVDILYMTRV QKERLDPSEY ANVKAQFVLR DATA SEQUENCE ASDLHNAKAN MKVLHPLPRV DEIATDVDKT PHAWYFQQAG NGIFARQALL DATA SEQUENCE ALVLNRDLVL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.552 177.584 -0.053 0.000 1.274 1 A CA 0.000 51.937 52.037 -0.167 0.000 0.836 1 A CB 0.000 18.803 19.000 -0.328 0.000 0.831 2 N N 0.059 118.740 118.700 -0.031 0.000 2.354 2 N HA 0.439 5.177 4.740 -0.003 0.000 0.246 2 N C -1.976 173.575 175.510 0.068 0.000 1.285 2 N CA -0.595 52.471 53.050 0.026 0.000 0.925 2 N CB 0.143 38.653 38.487 0.038 0.000 1.174 2 N HN 0.185 nan 8.380 nan 0.000 0.478 3 P HA -0.048 nan 4.420 nan 0.000 0.223 3 P C 0.087 177.432 177.300 0.075 0.000 1.144 3 P CA 1.195 64.331 63.100 0.061 0.000 0.783 3 P CB 0.128 31.856 31.700 0.047 0.000 0.771 4 L N -3.852 117.428 121.223 0.096 0.000 3.122 4 L HA 0.259 4.598 4.340 -0.003 0.000 0.274 4 L C 0.357 177.294 176.870 0.111 0.000 1.222 4 L CA -0.793 54.098 54.840 0.085 0.000 1.028 4 L CB -0.226 41.878 42.059 0.076 0.000 1.386 4 L HN -0.079 nan 8.230 nan 0.000 0.578 5 Y N 2.050 122.353 120.300 0.004 0.000 2.511 5 Y HA -0.038 4.510 4.550 -0.003 0.000 0.332 5 Y C 1.063 176.949 175.900 -0.023 0.000 1.177 5 Y CA 0.107 58.205 58.100 -0.002 0.000 1.422 5 Y CB 0.564 39.025 38.460 0.002 0.000 1.271 5 Y HN 0.219 nan 8.280 nan 0.000 0.550 6 Q N 1.421 120.830 119.800 -0.652 0.000 2.315 6 Q HA -0.325 4.013 4.340 -0.003 0.000 0.221 6 Q C -0.432 175.376 176.000 -0.321 0.000 0.780 6 Q CA 1.468 56.968 55.803 -0.505 0.000 1.357 6 Q CB -1.347 27.098 28.738 -0.489 0.000 1.766 6 Q HN 0.767 nan 8.270 nan 0.000 0.613 7 K N 1.272 121.556 120.400 -0.194 0.000 2.234 7 K HA 0.141 4.459 4.320 -0.003 0.000 0.282 7 K C -0.100 176.417 176.600 -0.139 0.000 1.039 7 K CA -0.401 55.802 56.287 -0.140 0.000 0.928 7 K CB 0.524 33.008 32.500 -0.026 0.000 1.039 7 K HN 0.112 nan 8.250 nan 0.000 0.470 8 H N 3.567 122.626 119.070 -0.018 0.000 2.815 8 H HA 0.040 4.595 4.556 -0.003 0.000 0.350 8 H C 0.070 175.404 175.328 0.010 0.000 1.080 8 H CA 0.160 56.202 56.048 -0.010 0.000 1.433 8 H CB 0.668 30.422 29.762 -0.013 0.000 1.432 8 H HN 0.315 nan 8.280 nan 0.000 0.592 9 I N 5.112 125.769 120.570 0.146 0.000 2.503 9 I HA -0.011 4.158 4.170 -0.003 0.000 0.277 9 I C 0.869 177.044 176.117 0.096 0.000 1.078 9 I CA -0.240 61.126 61.300 0.110 0.000 1.184 9 I CB 0.215 38.282 38.000 0.111 0.000 1.353 9 I HN 0.458 nan 8.210 nan 0.000 0.490 10 I N 1.626 122.240 120.570 0.074 0.000 2.810 10 I HA 0.116 4.285 4.170 -0.003 0.000 0.262 10 I C 1.112 177.261 176.117 0.053 0.000 1.131 10 I CA 0.804 62.130 61.300 0.043 0.000 1.453 10 I CB -0.190 37.809 38.000 -0.002 0.000 1.161 10 I HN 0.461 nan 8.210 nan 0.000 0.444 11 S N -0.001 115.730 115.700 0.052 0.000 2.564 11 S HA 0.458 4.926 4.470 -0.003 0.000 0.274 11 S C 0.637 175.272 174.600 0.059 0.000 1.124 11 S CA -0.583 57.651 58.200 0.057 0.000 0.869 11 S CB 1.407 64.628 63.200 0.036 0.000 1.105 11 S HN -0.001 nan 8.310 nan 0.000 0.472 12 I N 3.406 124.017 120.570 0.069 0.000 2.493 12 I HA -0.091 4.078 4.170 -0.003 0.000 0.254 12 I C 2.330 178.476 176.117 0.048 0.000 1.160 12 I CA 1.129 62.468 61.300 0.065 0.000 1.445 12 I CB -1.498 36.547 38.000 0.075 0.000 1.086 12 I HN 0.805 nan 8.210 nan 0.000 0.433 13 N N 1.010 119.735 118.700 0.042 0.000 2.272 13 N HA -0.176 4.562 4.740 -0.003 0.000 0.185 13 N C 0.613 176.133 175.510 0.016 0.000 1.014 13 N CA 0.993 54.058 53.050 0.025 0.000 0.870 13 N CB 0.186 38.679 38.487 0.011 0.000 0.975 13 N HN 0.398 nan 8.380 nan 0.000 0.433 14 D N 0.219 120.631 120.400 0.021 0.000 2.339 14 D HA 0.088 4.726 4.640 -0.003 0.000 0.217 14 D C 0.324 176.638 176.300 0.023 0.000 1.050 14 D CA 0.274 54.285 54.000 0.019 0.000 0.856 14 D CB 0.735 41.549 40.800 0.023 0.000 0.922 14 D HN 0.313 nan 8.370 nan 0.000 0.518 15 L N 0.417 121.656 121.223 0.026 0.000 2.322 15 L HA 0.334 4.672 4.340 -0.003 0.000 0.269 15 L C 0.658 177.531 176.870 0.006 0.000 1.012 15 L CA -0.804 54.051 54.840 0.025 0.000 0.815 15 L CB 1.911 43.995 42.059 0.041 0.000 1.295 15 L HN -0.137 nan 8.230 nan 0.000 0.438 16 S N -0.122 115.574 115.700 -0.005 0.000 2.718 16 S HA 0.379 4.847 4.470 -0.003 0.000 0.300 16 S C 0.757 175.312 174.600 -0.074 0.000 1.117 16 S CA -0.766 57.410 58.200 -0.040 0.000 1.002 16 S CB 1.855 65.035 63.200 -0.034 0.000 1.092 16 S HN 0.699 nan 8.310 nan 0.000 0.542 17 R N 0.130 120.533 120.500 -0.161 0.000 2.159 17 R HA -0.137 4.202 4.340 -0.003 0.000 0.237 17 R C 0.653 176.881 176.300 -0.120 0.000 1.131 17 R CA 1.875 57.798 56.100 -0.295 0.000 0.982 17 R CB -0.608 29.418 30.300 -0.457 0.000 0.868 17 R HN 0.726 nan 8.270 nan 0.000 0.453 18 D N 0.543 120.905 120.400 -0.063 0.000 2.117 18 D HA -0.131 4.508 4.640 -0.003 0.000 0.198 18 D C 1.378 177.692 176.300 0.023 0.000 0.982 18 D CA 1.104 55.099 54.000 -0.009 0.000 0.828 18 D CB -0.287 40.509 40.800 -0.006 0.000 0.967 18 D HN 0.276 nan 8.370 nan 0.000 0.464 19 D N 0.410 120.824 120.400 0.023 0.000 2.178 19 D HA -0.068 4.571 4.640 -0.003 0.000 0.202 19 D C 2.382 178.727 176.300 0.075 0.000 0.974 19 D CA 0.343 54.372 54.000 0.049 0.000 0.841 19 D CB -0.004 40.824 40.800 0.046 0.000 0.953 19 D HN 0.251 nan 8.370 nan 0.000 0.478 20 L N 0.602 121.874 121.223 0.081 0.000 2.056 20 L HA -0.150 4.188 4.340 -0.003 0.000 0.207 20 L C 2.066 179.039 176.870 0.171 0.000 1.078 20 L CA 1.027 55.950 54.840 0.139 0.000 0.749 20 L CB -0.506 41.658 42.059 0.174 0.000 0.901 20 L HN -0.057 nan 8.230 nan 0.000 0.433 21 N N -0.221 118.574 118.700 0.158 0.000 2.188 21 N HA -0.187 4.551 4.740 -0.003 0.000 0.184 21 N C 1.697 177.281 175.510 0.122 0.000 1.018 21 N CA 0.764 53.911 53.050 0.162 0.000 0.858 21 N CB -0.048 38.524 38.487 0.141 0.000 0.989 21 N HN 0.125 nan 8.380 nan 0.000 0.426 22 L N 0.477 121.759 121.223 0.098 0.000 1.994 22 L HA -0.088 4.250 4.340 -0.003 0.000 0.208 22 L C 1.863 178.796 176.870 0.105 0.000 1.071 22 L CA 1.436 56.329 54.840 0.088 0.000 0.745 22 L CB -0.663 41.439 42.059 0.072 0.000 0.892 22 L HN -0.030 nan 8.230 nan 0.000 0.431 23 V N -0.009 119.974 119.914 0.114 0.000 2.380 23 V HA -0.325 3.793 4.120 -0.003 0.000 0.251 23 V C 2.535 178.726 176.094 0.162 0.000 1.063 23 V CA 2.152 64.526 62.300 0.123 0.000 1.055 23 V CB -0.583 31.311 31.823 0.118 0.000 0.657 23 V HN 0.472 nan 8.190 nan 0.000 0.455 24 L N -0.364 120.977 121.223 0.196 0.000 2.072 24 L HA -0.046 4.293 4.340 -0.003 0.000 0.205 24 L C 2.767 179.780 176.870 0.239 0.000 1.079 24 L CA 1.320 56.330 54.840 0.282 0.000 0.752 24 L CB -0.962 41.240 42.059 0.239 0.000 0.906 24 L HN 0.341 nan 8.230 nan 0.000 0.436 25 A N 0.362 123.275 122.820 0.154 0.000 1.908 25 A HA -0.216 4.102 4.320 -0.003 0.000 0.218 25 A C 2.380 180.036 177.584 0.120 0.000 1.181 25 A CA 2.518 54.625 52.037 0.116 0.000 0.627 25 A CB -1.000 18.051 19.000 0.086 0.000 0.818 25 A HN 0.408 nan 8.150 nan 0.000 0.445 26 T N 0.375 114.999 114.554 0.117 0.000 2.746 26 T HA -0.018 4.330 4.350 -0.003 0.000 0.267 26 T C 2.198 176.970 174.700 0.120 0.000 1.039 26 T CA 1.568 63.729 62.100 0.102 0.000 1.142 26 T CB -0.495 68.427 68.868 0.092 0.000 0.866 26 T HN 0.620 nan 8.240 nan 0.000 0.444 27 A N 1.480 124.397 122.820 0.161 0.000 1.933 27 A HA 0.138 4.457 4.320 -0.003 0.000 0.218 27 A C 2.633 180.366 177.584 0.248 0.000 1.175 27 A CA 1.809 53.941 52.037 0.159 0.000 0.628 27 A CB -1.035 18.035 19.000 0.116 0.000 0.814 27 A HN 0.522 nan 8.150 nan 0.000 0.444 28 A N -0.515 122.507 122.820 0.336 0.000 1.930 28 A HA -0.091 4.227 4.320 -0.003 0.000 0.217 28 A C 2.109 179.740 177.584 0.078 0.000 1.175 28 A CA 1.671 53.840 52.037 0.219 0.000 0.627 28 A CB -0.327 18.745 19.000 0.120 0.000 0.815 28 A HN 0.535 nan 8.150 nan 0.000 0.443 29 K N -0.369 120.075 120.400 0.073 0.000 1.973 29 K HA -0.016 4.302 4.320 -0.003 0.000 0.210 29 K C 1.894 178.511 176.600 0.028 0.000 1.045 29 K CA 1.429 57.741 56.287 0.042 0.000 0.937 29 K CB -0.456 32.073 32.500 0.047 0.000 0.721 29 K HN 0.413 nan 8.250 nan 0.000 0.438 30 L N 1.394 122.646 121.223 0.048 0.000 2.043 30 L HA -0.267 4.071 4.340 -0.003 0.000 0.212 30 L C 2.632 179.519 176.870 0.030 0.000 1.075 30 L CA 1.427 56.304 54.840 0.061 0.000 0.752 30 L CB -0.379 41.741 42.059 0.101 0.000 0.891 30 L HN 0.252 nan 8.230 nan 0.000 0.432 31 K N 0.010 120.349 120.400 -0.102 0.000 2.097 31 K HA -0.191 4.127 4.320 -0.003 0.000 0.206 31 K C 2.015 178.485 176.600 -0.218 0.000 1.049 31 K CA 1.346 57.367 56.287 -0.444 0.000 0.933 31 K CB -0.021 31.930 32.500 -0.915 0.000 0.717 31 K HN 0.312 nan 8.250 nan 0.000 0.442 32 A N 0.560 123.315 122.820 -0.108 0.000 1.930 32 A HA -0.037 4.282 4.320 -0.003 0.000 0.215 32 A C 0.839 178.413 177.584 -0.017 0.000 1.176 32 A CA 0.867 52.872 52.037 -0.054 0.000 0.632 32 A CB -0.054 18.928 19.000 -0.030 0.000 0.819 32 A HN 0.444 nan 8.150 nan 0.000 0.445 33 N N 0.028 118.729 118.700 0.001 0.000 2.607 33 N HA 0.283 5.022 4.740 -0.003 0.000 0.271 33 N C -3.371 172.159 175.510 0.033 0.000 1.142 33 N CA -1.238 51.822 53.050 0.018 0.000 0.810 33 N CB 1.508 40.005 38.487 0.015 0.000 1.306 33 N HN -0.067 nan 8.380 nan 0.000 0.536 34 P HA 0.055 nan 4.420 nan 0.000 0.269 34 P C -0.928 176.399 177.300 0.045 0.000 1.215 34 P CA 0.059 63.194 63.100 0.059 0.000 0.780 34 P CB 0.566 32.304 31.700 0.063 0.000 0.898 35 Q N 2.529 122.357 119.800 0.046 0.000 2.907 35 Q HA 0.196 4.535 4.340 -0.003 0.000 0.262 35 Q C -2.085 173.933 176.000 0.030 0.000 0.997 35 Q CA -1.582 54.242 55.803 0.035 0.000 0.797 35 Q CB 1.002 29.761 28.738 0.035 0.000 1.228 35 Q HN 0.316 nan 8.270 nan 0.000 0.466 36 P HA -0.195 nan 4.420 nan 0.000 0.217 36 P C 0.685 177.989 177.300 0.008 0.000 1.148 36 P CA 1.449 64.561 63.100 0.021 0.000 0.834 36 P CB 0.499 32.210 31.700 0.019 0.000 0.783 37 E N -1.868 118.332 120.200 0.001 0.000 2.501 37 E HA 0.087 4.435 4.350 -0.003 0.000 0.201 37 E C 1.500 178.090 176.600 -0.016 0.000 1.016 37 E CA -0.223 56.164 56.400 -0.021 0.000 0.920 37 E CB -0.387 29.298 29.700 -0.024 0.000 1.023 37 E HN 0.177 nan 8.360 nan 0.000 0.474 38 L N 0.234 121.461 121.223 0.005 0.000 2.189 38 L HA -0.110 4.228 4.340 -0.003 0.000 0.214 38 L C 1.400 178.281 176.870 0.018 0.000 1.097 38 L CA 1.674 56.525 54.840 0.017 0.000 0.764 38 L CB -0.028 42.050 42.059 0.031 0.000 0.900 38 L HN 0.093 nan 8.230 nan 0.000 0.436 39 L N -0.844 120.382 121.223 0.004 0.000 3.289 39 L HA 0.192 4.530 4.340 -0.003 0.000 0.291 39 L C 0.151 177.002 176.870 -0.032 0.000 1.279 39 L CA -0.540 54.305 54.840 0.008 0.000 1.025 39 L CB 0.204 42.274 42.059 0.018 0.000 1.413 39 L HN -0.057 nan 8.230 nan 0.000 0.593 40 K N 1.191 121.537 120.400 -0.089 0.000 2.366 40 K HA -0.032 4.286 4.320 -0.003 0.000 0.279 40 K C 0.146 176.503 176.600 -0.404 0.000 1.098 40 K CA 1.219 57.364 56.287 -0.238 0.000 1.087 40 K CB -0.552 31.786 32.500 -0.270 0.000 0.901 40 K HN 0.374 nan 8.250 nan 0.000 0.463 41 H N 0.474 119.561 119.070 0.029 0.000 3.634 41 H HA -0.103 4.452 4.556 -0.003 0.000 0.158 41 H C -0.616 174.728 175.328 0.027 0.000 0.795 41 H CA 0.378 56.443 56.048 0.028 0.000 1.220 41 H CB -0.777 29.002 29.762 0.028 0.000 0.869 41 H HN 0.384 nan 8.280 nan 0.000 0.484 42 K N 1.828 122.281 120.400 0.089 0.000 2.258 42 K HA 0.458 4.776 4.320 -0.003 0.000 0.284 42 K C -0.459 176.168 176.600 0.045 0.000 1.051 42 K CA -0.267 56.061 56.287 0.067 0.000 0.923 42 K CB 1.218 33.746 32.500 0.047 0.000 1.046 42 K HN 0.057 nan 8.250 nan 0.000 0.474 43 V N 5.494 125.436 119.914 0.046 0.000 2.394 43 V HA 0.407 4.525 4.120 -0.003 0.000 0.282 43 V C 0.003 176.108 176.094 0.019 0.000 1.031 43 V CA -0.828 61.491 62.300 0.031 0.000 0.881 43 V CB 1.092 32.942 31.823 0.046 0.000 0.982 43 V HN 0.543 nan 8.190 nan 0.000 0.451 44 I N 3.830 124.397 120.570 -0.005 0.000 2.412 44 I HA 0.634 4.802 4.170 -0.003 0.000 0.296 44 I C 0.623 176.724 176.117 -0.027 0.000 0.987 44 I CA -0.098 61.189 61.300 -0.022 0.000 1.180 44 I CB 1.767 39.742 38.000 -0.042 0.000 1.340 44 I HN 0.689 nan 8.210 nan 0.000 0.455 45 A N 4.012 126.813 122.820 -0.032 0.000 2.401 45 A HA 0.556 4.874 4.320 -0.003 0.000 0.259 45 A C 0.142 177.662 177.584 -0.107 0.000 1.103 45 A CA -0.163 51.842 52.037 -0.052 0.000 0.789 45 A CB 0.465 19.439 19.000 -0.044 0.000 1.035 45 A HN 0.610 nan 8.150 nan 0.000 0.491 46 S N 1.614 117.237 115.700 -0.128 0.000 2.653 46 S HA 0.371 4.839 4.470 -0.003 0.000 0.272 46 S C -0.955 173.541 174.600 -0.174 0.000 1.221 46 S CA -0.487 57.672 58.200 -0.068 0.000 1.149 46 S CB -0.218 62.977 63.200 -0.008 0.000 1.029 46 S HN 0.722 nan 8.310 nan 0.000 0.481 47 C N 6.104 125.221 119.300 -0.305 0.000 2.146 47 C HA 0.510 4.969 4.460 -0.003 0.000 0.338 47 C C -0.598 174.156 174.990 -0.393 0.000 1.074 47 C CA -0.655 57.906 59.018 -0.763 0.000 1.527 47 C CB -2.012 25.371 27.740 -0.596 0.000 1.915 47 C HN 0.776 nan 8.230 nan 0.000 0.453 48 F N 2.727 122.448 119.950 -0.381 0.000 2.332 48 F HA 0.378 4.903 4.527 -0.003 0.000 0.368 48 F C 0.524 176.333 175.800 0.016 0.000 1.110 48 F CA -0.980 56.987 58.000 -0.055 0.000 1.087 48 F CB 0.466 39.450 39.000 -0.027 0.000 1.235 48 F HN 0.503 nan 8.300 nan 0.000 0.470 49 F N 1.085 121.109 119.950 0.125 0.000 2.693 49 F HA 0.220 4.746 4.527 -0.003 0.000 0.303 49 F C 0.858 176.653 175.800 -0.009 0.000 1.143 49 F CA 0.225 58.267 58.000 0.070 0.000 1.389 49 F CB -0.238 38.711 39.000 -0.084 0.000 1.060 49 F HN 0.406 nan 8.300 nan 0.000 0.535 50 E N -0.902 119.424 120.200 0.210 0.000 2.456 50 E HA 0.686 5.035 4.350 -0.003 0.000 0.278 50 E C -1.006 175.706 176.600 0.187 0.000 1.034 50 E CA -1.088 55.397 56.400 0.141 0.000 0.846 50 E CB 2.187 31.944 29.700 0.093 0.000 1.460 50 E HN -0.058 nan 8.360 nan 0.000 0.463 51 A N 0.643 123.539 122.820 0.126 0.000 2.351 51 A HA 0.620 4.939 4.320 -0.003 0.000 0.257 51 A C -0.333 177.330 177.584 0.132 0.000 1.087 51 A CA 0.151 52.248 52.037 0.100 0.000 0.798 51 A CB 1.136 20.168 19.000 0.052 0.000 1.033 51 A HN 0.278 nan 8.150 nan 0.000 0.488 52 S N -0.865 114.871 115.700 0.059 0.000 2.565 52 S HA 0.600 5.069 4.470 -0.003 0.000 0.274 52 S C 0.111 174.680 174.600 -0.051 0.000 1.144 52 S CA 0.187 58.404 58.200 0.028 0.000 0.849 52 S CB 1.145 64.349 63.200 0.007 0.000 1.103 52 S HN 0.850 nan 8.310 nan 0.000 0.455 53 T N 2.516 117.051 114.554 -0.032 0.000 3.429 53 T HA 0.263 4.611 4.350 -0.003 0.000 0.212 53 T C 1.672 176.349 174.700 -0.039 0.000 0.980 53 T CA -0.092 61.980 62.100 -0.046 0.000 1.201 53 T CB -0.447 68.408 68.868 -0.022 0.000 1.289 53 T HN 0.506 nan 8.240 nan 0.000 0.346 54 R N 0.957 121.463 120.500 0.009 0.000 2.122 54 R HA -0.120 4.219 4.340 -0.003 0.000 0.236 54 R C 2.568 178.902 176.300 0.056 0.000 1.129 54 R CA 2.459 58.580 56.100 0.035 0.000 0.925 54 R CB -0.722 29.624 30.300 0.076 0.000 0.850 54 R HN 0.329 nan 8.270 nan 0.000 0.431 55 T N -0.015 114.623 114.554 0.141 0.000 2.701 55 T HA -0.134 4.215 4.350 -0.003 0.000 0.263 55 T C 1.795 176.610 174.700 0.192 0.000 1.040 55 T CA 1.200 63.457 62.100 0.261 0.000 1.147 55 T CB -0.239 68.929 68.868 0.500 0.000 0.865 55 T HN 0.265 nan 8.240 nan 0.000 0.426 56 R N 0.596 120.994 120.500 -0.171 0.000 2.091 56 R HA -0.016 4.322 4.340 -0.003 0.000 0.238 56 R C 2.407 178.590 176.300 -0.194 0.000 1.136 56 R CA 1.189 56.933 56.100 -0.594 0.000 0.959 56 R CB -0.408 29.154 30.300 -1.231 0.000 0.856 56 R HN 0.373 nan 8.270 nan 0.000 0.437 57 L N 0.319 121.462 121.223 -0.135 0.000 2.109 57 L HA -0.118 4.221 4.340 -0.003 0.000 0.207 57 L C 2.658 179.516 176.870 -0.020 0.000 1.086 57 L CA 1.458 56.259 54.840 -0.065 0.000 0.760 57 L CB -0.506 41.512 42.059 -0.068 0.000 0.910 57 L HN 0.348 nan 8.230 nan 0.000 0.437 58 S N -0.423 115.261 115.700 -0.028 0.000 2.383 58 S HA -0.155 4.313 4.470 -0.003 0.000 0.227 58 S C 1.962 176.533 174.600 -0.048 0.000 1.026 58 S CA 0.680 58.835 58.200 -0.076 0.000 0.981 58 S CB -0.789 62.335 63.200 -0.128 0.000 0.818 58 S HN 0.275 nan 8.310 nan 0.000 0.472 59 F N 2.266 122.207 119.950 -0.015 0.000 2.051 59 F HA -0.111 4.414 4.527 -0.002 0.000 0.296 59 F C 3.093 178.877 175.800 -0.027 0.000 1.122 59 F CA 1.846 59.849 58.000 0.005 0.000 1.201 59 F CB -0.334 38.713 39.000 0.078 0.000 0.978 59 F HN 0.223 nan 8.300 nan 0.000 0.472 60 Q N -0.898 119.008 119.800 0.176 0.000 2.297 60 Q HA -0.172 4.166 4.340 -0.003 0.000 0.208 60 Q C 1.939 177.990 176.000 0.084 0.000 0.981 60 Q CA 1.809 57.654 55.803 0.069 0.000 0.876 60 Q CB -0.329 28.442 28.738 0.055 0.000 0.921 60 Q HN 0.405 nan 8.270 nan 0.000 0.446 61 T N -0.033 114.570 114.554 0.081 0.000 2.809 61 T HA -0.064 4.284 4.350 -0.003 0.000 0.260 61 T C 2.092 176.810 174.700 0.030 0.000 1.039 61 T CA 1.102 63.250 62.100 0.080 0.000 1.141 61 T CB -0.067 68.806 68.868 0.008 0.000 0.869 61 T HN 0.188 nan 8.240 nan 0.000 0.437 62 S N 1.805 117.494 115.700 -0.018 0.000 2.359 62 S HA -0.146 4.322 4.470 -0.003 0.000 0.222 62 S C 2.143 176.743 174.600 0.001 0.000 1.038 62 S CA 1.498 59.679 58.200 -0.030 0.000 1.051 62 S CB -0.540 62.619 63.200 -0.069 0.000 0.944 62 S HN 0.382 nan 8.310 nan 0.000 0.433 63 M N 0.442 120.047 119.600 0.008 0.000 2.103 63 M HA -0.260 4.218 4.480 -0.003 0.000 0.255 63 M C 2.109 178.318 176.300 -0.153 0.000 1.074 63 M CA 1.972 57.233 55.300 -0.066 0.000 1.090 63 M CB -0.675 31.848 32.600 -0.128 0.000 1.325 63 M HN 0.396 nan 8.290 nan 0.000 0.403 64 H N -0.788 118.296 119.070 0.024 0.000 2.389 64 H HA 0.020 4.574 4.556 -0.003 0.000 0.299 64 H C 1.744 177.075 175.328 0.004 0.000 1.081 64 H CA 1.141 57.194 56.048 0.008 0.000 1.345 64 H CB 0.115 29.876 29.762 -0.001 0.000 1.393 64 H HN 0.241 nan 8.280 nan 0.000 0.520 65 R N 0.385 120.938 120.500 0.089 0.000 2.323 65 R HA 0.045 4.384 4.340 -0.003 0.000 0.198 65 R C 0.486 176.811 176.300 0.042 0.000 0.988 65 R CA 0.451 56.588 56.100 0.061 0.000 1.041 65 R CB 0.312 30.634 30.300 0.036 0.000 0.926 65 R HN 0.371 nan 8.270 nan 0.000 0.476 66 L N -0.812 120.428 121.223 0.028 0.000 2.959 66 L HA 0.266 4.605 4.340 -0.003 0.000 0.259 66 L C 0.844 177.718 176.870 0.006 0.000 1.185 66 L CA 0.028 54.880 54.840 0.020 0.000 0.998 66 L CB 0.939 43.011 42.059 0.022 0.000 1.337 66 L HN 0.334 nan 8.230 nan 0.000 0.555 67 G N 0.567 109.374 108.800 0.010 0.000 2.176 67 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.253 67 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.253 67 G C 0.395 175.283 174.900 -0.020 0.000 0.979 67 G CA 0.136 45.233 45.100 -0.005 0.000 0.641 67 G HN 0.476 nan 8.290 nan 0.000 0.530 68 A N -0.211 122.583 122.820 -0.043 0.000 2.304 68 A HA 0.822 5.141 4.320 -0.003 0.000 0.271 68 A C 0.611 178.139 177.584 -0.093 0.000 1.091 68 A CA 0.708 52.709 52.037 -0.060 0.000 0.812 68 A CB 0.885 19.843 19.000 -0.070 0.000 1.056 68 A HN 0.951 nan 8.150 nan 0.000 0.489 69 S N -0.588 115.086 115.700 -0.044 0.000 2.509 69 S HA 0.572 5.041 4.470 -0.003 0.000 0.297 69 S C -0.587 173.989 174.600 -0.040 0.000 1.118 69 S CA -0.473 57.718 58.200 -0.016 0.000 1.074 69 S CB 1.450 64.672 63.200 0.035 0.000 1.038 69 S HN 0.568 nan 8.310 nan 0.000 0.498 70 V N 3.647 123.547 119.914 -0.023 0.000 2.495 70 V HA 0.664 4.782 4.120 -0.003 0.000 0.298 70 V C -0.144 175.961 176.094 0.020 0.000 1.031 70 V CA -0.662 61.624 62.300 -0.024 0.000 0.871 70 V CB 1.417 33.217 31.823 -0.038 0.000 0.988 70 V HN 0.743 nan 8.190 nan 0.000 0.432 71 V N 1.767 121.689 119.914 0.014 0.000 3.001 71 V HA 1.165 5.283 4.120 -0.003 0.000 0.314 71 V C 0.134 176.230 176.094 0.003 0.000 1.099 71 V CA 0.202 62.520 62.300 0.031 0.000 0.989 71 V CB 1.492 33.348 31.823 0.056 0.000 1.040 71 V HN 1.387 nan 8.190 nan 0.000 0.434 72 G N 1.397 110.209 108.800 0.020 0.000 2.398 72 G HA2 0.521 4.480 3.960 -0.003 0.000 0.251 72 G HA3 0.521 4.480 3.960 -0.003 0.000 0.251 72 G C -1.493 173.434 174.900 0.044 0.000 1.277 72 G CA -0.070 44.978 45.100 -0.087 0.000 0.927 72 G HN 2.087 nan 8.290 nan 0.000 0.477 73 F N -1.512 118.422 119.950 -0.026 0.000 2.641 73 F HA 0.713 5.238 4.527 -0.002 0.000 0.308 73 F C 0.530 176.308 175.800 -0.037 0.000 1.105 73 F CA -0.342 57.621 58.000 -0.061 0.000 0.964 73 F CB 1.666 40.587 39.000 -0.131 0.000 1.294 73 F HN 0.650 nan 8.300 nan 0.000 0.442 74 S N -1.224 114.573 115.700 0.161 0.000 2.539 74 S HA 0.326 4.794 4.470 -0.003 0.000 0.221 74 S C -0.657 174.024 174.600 0.134 0.000 0.987 74 S CA 0.171 58.436 58.200 0.108 0.000 0.929 74 S CB -0.231 62.974 63.200 0.009 0.000 0.832 74 S HN 0.797 nan 8.310 nan 0.000 0.492 75 D N 0.558 121.047 120.400 0.149 0.000 2.837 75 D HA 0.377 5.016 4.640 -0.003 0.000 0.220 75 D C 0.566 176.859 176.300 -0.011 0.000 1.236 75 D CA -0.218 53.825 54.000 0.072 0.000 0.838 75 D CB 1.634 42.456 40.800 0.037 0.000 1.647 75 D HN -0.052 nan 8.370 nan 0.000 0.486 76 S N 1.892 117.559 115.700 -0.054 0.000 2.527 76 S HA 0.141 4.610 4.470 -0.003 0.000 0.222 76 S C 2.037 176.557 174.600 -0.133 0.000 0.985 76 S CA 0.484 58.580 58.200 -0.174 0.000 0.921 76 S CB -0.058 63.161 63.200 0.032 0.000 0.772 76 S HN 0.559 nan 8.310 nan 0.000 0.529 77 A N 2.649 125.428 122.820 -0.069 0.000 1.958 77 A HA -0.130 4.188 4.320 -0.003 0.000 0.221 77 A C 1.766 179.307 177.584 -0.071 0.000 1.178 77 A CA 1.924 53.929 52.037 -0.052 0.000 0.642 77 A CB -0.729 18.253 19.000 -0.030 0.000 0.816 77 A HN 0.581 nan 8.150 nan 0.000 0.453 78 N N -0.916 117.725 118.700 -0.099 0.000 2.234 78 N HA 0.133 4.871 4.740 -0.003 0.000 0.227 78 N C 0.133 175.554 175.510 -0.147 0.000 1.151 78 N CA 0.633 53.627 53.050 -0.095 0.000 0.865 78 N CB 0.455 38.903 38.487 -0.064 0.000 1.066 78 N HN 0.611 nan 8.380 nan 0.000 0.515 79 T N -3.827 110.586 114.554 -0.234 0.000 2.862 79 T HA 0.290 4.638 4.350 -0.003 0.000 0.276 79 T C 1.303 175.905 174.700 -0.163 0.000 0.974 79 T CA -0.598 61.321 62.100 -0.302 0.000 0.966 79 T CB 1.231 69.746 68.868 -0.588 0.000 1.072 79 T HN -0.095 nan 8.240 nan 0.000 0.538 80 S N -0.026 115.604 115.700 -0.116 0.000 2.428 80 S HA -0.027 4.442 4.470 -0.003 0.000 0.230 80 S C 1.890 176.461 174.600 -0.049 0.000 1.014 80 S CA 0.517 58.679 58.200 -0.063 0.000 0.957 80 S CB -0.714 62.464 63.200 -0.038 0.000 0.784 80 S HN 0.625 nan 8.310 nan 0.000 0.499 81 L N 1.939 123.132 121.223 -0.050 0.000 2.012 81 L HA -0.071 4.267 4.340 -0.003 0.000 0.210 81 L C 2.338 179.203 176.870 -0.009 0.000 1.073 81 L CA 1.721 56.560 54.840 -0.001 0.000 0.748 81 L CB -0.972 41.136 42.059 0.081 0.000 0.891 81 L HN 0.381 nan 8.230 nan 0.000 0.431 82 G N -0.690 108.082 108.800 -0.046 0.000 2.418 82 G HA2 -0.191 3.767 3.960 -0.003 0.000 0.217 82 G HA3 -0.191 3.767 3.960 -0.003 0.000 0.217 82 G C 1.547 176.427 174.900 -0.033 0.000 1.158 82 G CA 0.843 45.919 45.100 -0.040 0.000 0.771 82 G HN 0.300 nan 8.290 nan 0.000 0.545 83 K N -0.648 119.729 120.400 -0.040 0.000 2.474 83 K HA 0.197 4.515 4.320 -0.003 0.000 0.204 83 K C 1.751 178.338 176.600 -0.022 0.000 1.220 83 K CA 0.159 56.429 56.287 -0.028 0.000 0.966 83 K CB 0.671 33.152 32.500 -0.031 0.000 1.049 83 K HN 0.156 nan 8.250 nan 0.000 0.554 84 K N 0.156 120.541 120.400 -0.024 0.000 2.367 84 K HA 0.120 4.438 4.320 -0.003 0.000 0.194 84 K C 0.583 177.174 176.600 -0.015 0.000 1.027 84 K CA 0.566 56.842 56.287 -0.018 0.000 1.075 84 K CB 0.862 33.351 32.500 -0.018 0.000 0.845 84 K HN 0.277 nan 8.250 nan 0.000 0.529 85 G N 2.413 111.204 108.800 -0.015 0.000 2.134 85 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.209 85 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.209 85 G C -0.266 174.625 174.900 -0.015 0.000 0.993 85 G CA 0.152 45.245 45.100 -0.012 0.000 0.669 85 G HN 0.453 nan 8.290 nan 0.000 0.519 86 E N 0.729 120.919 120.200 -0.016 0.000 2.314 86 E HA 0.581 4.930 4.350 -0.003 0.000 0.262 86 E C 0.728 177.310 176.600 -0.031 0.000 1.093 86 E CA 0.014 56.400 56.400 -0.024 0.000 0.908 86 E CB 0.633 30.318 29.700 -0.024 0.000 1.091 86 E HN 0.421 nan 8.360 nan 0.000 0.425 87 T N 0.381 114.899 114.554 -0.059 0.000 2.868 87 T HA 0.045 4.393 4.350 -0.003 0.000 0.292 87 T C 1.099 175.729 174.700 -0.118 0.000 1.028 87 T CA -0.758 61.285 62.100 -0.096 0.000 1.059 87 T CB 0.941 69.728 68.868 -0.135 0.000 0.991 87 T HN 0.522 nan 8.240 nan 0.000 0.531 88 L N 2.042 123.173 121.223 -0.152 0.000 2.042 88 L HA 0.033 4.371 4.340 -0.003 0.000 0.210 88 L C 2.751 179.458 176.870 -0.272 0.000 1.076 88 L CA 2.352 57.081 54.840 -0.184 0.000 0.749 88 L CB -1.459 40.438 42.059 -0.271 0.000 0.893 88 L HN 0.957 nan 8.230 nan 0.000 0.432 89 A N -1.129 121.410 122.820 -0.468 0.000 1.940 89 A HA -0.216 4.102 4.320 -0.003 0.000 0.219 89 A C 1.929 179.192 177.584 -0.533 0.000 1.176 89 A CA 2.007 53.493 52.037 -0.919 0.000 0.631 89 A CB -0.654 17.513 19.000 -1.388 0.000 0.814 89 A HN 0.530 nan 8.150 nan 0.000 0.446 90 D N -1.388 118.842 120.400 -0.284 0.000 2.305 90 D HA 0.004 4.643 4.640 -0.003 0.000 0.206 90 D C 1.910 178.156 176.300 -0.089 0.000 0.974 90 D CA 1.243 55.154 54.000 -0.148 0.000 0.871 90 D CB -0.360 40.385 40.800 -0.092 0.000 0.947 90 D HN 0.349 nan 8.370 nan 0.000 0.516 91 T N 1.525 116.043 114.554 -0.059 0.000 2.674 91 T HA -0.106 4.243 4.350 -0.003 0.000 0.265 91 T C 1.937 176.649 174.700 0.019 0.000 1.039 91 T CA 0.570 62.688 62.100 0.029 0.000 1.150 91 T CB -0.001 68.947 68.868 0.133 0.000 0.864 91 T HN 0.067 nan 8.240 nan 0.000 0.427 92 I N 1.648 122.211 120.570 -0.011 0.000 2.208 92 I HA -0.128 4.040 4.170 -0.003 0.000 0.245 92 I C 2.639 178.745 176.117 -0.018 0.000 1.097 92 I CA 1.278 62.576 61.300 -0.004 0.000 1.363 92 I CB -1.570 36.413 38.000 -0.029 0.000 1.051 92 I HN 0.184 nan 8.210 nan 0.000 0.413 93 S N 1.000 116.682 115.700 -0.031 0.000 2.356 93 S HA -0.138 4.331 4.470 -0.003 0.000 0.223 93 S C 2.166 176.720 174.600 -0.076 0.000 1.032 93 S CA 1.764 59.962 58.200 -0.002 0.000 1.005 93 S CB -0.596 62.619 63.200 0.025 0.000 0.867 93 S HN 0.503 nan 8.310 nan 0.000 0.449 94 V N 0.155 119.999 119.914 -0.117 0.000 2.548 94 V HA 0.051 4.169 4.120 -0.003 0.000 0.249 94 V C 1.807 177.574 176.094 -0.545 0.000 1.055 94 V CA 1.349 63.507 62.300 -0.236 0.000 1.065 94 V CB -0.816 30.926 31.823 -0.135 0.000 0.681 94 V HN 0.459 nan 8.190 nan 0.000 0.462 95 I N 0.972 121.332 120.570 -0.350 0.000 2.676 95 I HA -0.104 4.064 4.170 -0.003 0.000 0.259 95 I C 2.481 178.444 176.117 -0.255 0.000 1.194 95 I CA 1.230 62.312 61.300 -0.365 0.000 1.473 95 I CB -0.228 37.742 38.000 -0.050 0.000 1.096 95 I HN 0.288 nan 8.210 nan 0.000 0.443 96 S N 0.059 115.662 115.700 -0.163 0.000 2.474 96 S HA -0.124 4.345 4.470 -0.003 0.000 0.235 96 S C 1.958 176.501 174.600 -0.095 0.000 0.997 96 S CA 1.680 59.832 58.200 -0.079 0.000 0.949 96 S CB -0.361 62.825 63.200 -0.024 0.000 0.766 96 S HN 0.619 nan 8.310 nan 0.000 0.517 97 T N -1.363 113.069 114.554 -0.203 0.000 3.129 97 T HA 0.127 4.475 4.350 -0.003 0.000 0.251 97 T C 0.950 175.729 174.700 0.131 0.000 1.117 97 T CA 0.248 62.311 62.100 -0.062 0.000 1.034 97 T CB -0.246 68.596 68.868 -0.044 0.000 0.968 97 T HN 0.388 nan 8.240 nan 0.000 0.526 98 Y N 1.121 121.441 120.300 0.033 0.000 2.638 98 Y HA 0.476 5.024 4.550 -0.003 0.000 0.275 98 Y C 1.098 177.013 175.900 0.025 0.000 1.122 98 Y CA -1.254 56.864 58.100 0.030 0.000 1.266 98 Y CB -0.181 38.299 38.460 0.035 0.000 1.317 98 Y HN 0.289 nan 8.280 nan 0.000 0.501 99 V N -2.122 117.900 119.914 0.180 0.000 3.019 99 V HA 0.505 4.624 4.120 -0.003 0.000 0.317 99 V C 0.361 176.488 176.094 0.055 0.000 1.094 99 V CA -0.754 61.609 62.300 0.104 0.000 1.000 99 V CB 2.293 34.167 31.823 0.086 0.000 1.060 99 V HN 0.034 nan 8.190 nan 0.000 0.443 100 D N 1.262 121.685 120.400 0.037 0.000 2.333 100 D HA 0.419 5.058 4.640 -0.003 0.000 0.208 100 D C 0.606 176.900 176.300 -0.010 0.000 0.984 100 D CA 1.582 55.590 54.000 0.015 0.000 0.873 100 D CB 1.187 42.000 40.800 0.021 0.000 0.935 100 D HN 0.995 nan 8.370 nan 0.000 0.521 101 A N 0.277 123.091 122.820 -0.011 0.000 2.594 101 A HA 0.569 4.887 4.320 -0.003 0.000 0.296 101 A C -1.541 176.023 177.584 -0.034 0.000 1.061 101 A CA -0.624 51.396 52.037 -0.027 0.000 0.689 101 A CB 1.025 20.005 19.000 -0.034 0.000 1.280 101 A HN 0.006 nan 8.150 nan 0.000 0.406 102 I N 1.776 122.323 120.570 -0.039 0.000 2.362 102 I HA 0.433 4.602 4.170 -0.003 0.000 0.289 102 I C -0.688 175.358 176.117 -0.118 0.000 0.994 102 I CA -0.905 60.360 61.300 -0.058 0.000 1.158 102 I CB 1.835 39.826 38.000 -0.016 0.000 1.315 102 I HN 0.351 nan 8.210 nan 0.000 0.451 103 V N 7.589 127.384 119.914 -0.198 0.000 2.394 103 V HA 0.510 4.629 4.120 -0.003 0.000 0.282 103 V C -0.023 175.904 176.094 -0.279 0.000 1.031 103 V CA -0.445 61.660 62.300 -0.326 0.000 0.881 103 V CB 1.601 33.088 31.823 -0.560 0.000 0.982 103 V HN 0.703 nan 8.190 nan 0.000 0.451 104 M N 5.924 125.352 119.600 -0.286 0.000 2.378 104 M HA 0.600 5.078 4.480 -0.003 0.000 0.289 104 M C -1.652 174.434 176.300 -0.357 0.000 1.136 104 M CA -0.649 54.495 55.300 -0.261 0.000 0.917 104 M CB 2.429 35.007 32.600 -0.037 0.000 1.669 104 M HN 0.530 nan 8.290 nan 0.000 0.461 105 R N 2.969 123.190 120.500 -0.465 0.000 2.562 105 R HA 0.527 4.865 4.340 -0.003 0.000 0.298 105 R C -1.632 174.694 176.300 0.042 0.000 0.961 105 R CA -0.411 55.497 56.100 -0.321 0.000 0.881 105 R CB 1.495 31.446 30.300 -0.583 0.000 1.159 105 R HN 0.823 nan 8.270 nan 0.000 0.450 106 H N 4.123 123.155 119.070 -0.063 0.000 2.930 106 H HA 0.267 4.821 4.556 -0.003 0.000 0.371 106 H C -2.093 173.216 175.328 -0.032 0.000 1.169 106 H CA -1.721 54.293 56.048 -0.057 0.000 1.157 106 H CB 3.004 32.653 29.762 -0.188 0.000 1.789 106 H HN 0.287 nan 8.280 nan 0.000 0.547 107 P HA -0.050 nan 4.420 nan 0.000 0.239 107 P C -0.177 177.207 177.300 0.140 0.000 1.184 107 P CA 0.588 63.694 63.100 0.009 0.000 0.760 107 P CB 0.810 32.455 31.700 -0.092 0.000 0.884 108 Q N 0.361 120.379 119.800 0.364 0.000 2.330 108 Q HA 0.265 4.603 4.340 -0.003 0.000 0.269 108 Q C -0.766 175.270 176.000 0.060 0.000 1.022 108 Q CA -0.492 55.412 55.803 0.169 0.000 0.796 108 Q CB 1.425 30.212 28.738 0.082 0.000 1.271 108 Q HN -0.103 nan 8.270 nan 0.000 0.450 109 E N 0.895 121.122 120.200 0.045 0.000 2.415 109 E HA 0.338 4.686 4.350 -0.003 0.000 0.263 109 E C 0.849 177.428 176.600 -0.035 0.000 0.995 109 E CA 1.415 57.828 56.400 0.022 0.000 0.915 109 E CB 0.432 30.158 29.700 0.044 0.000 0.951 109 E HN 0.823 nan 8.360 nan 0.000 0.449 110 G N 1.943 110.712 108.800 -0.053 0.000 2.194 110 G HA2 -0.328 3.630 3.960 -0.003 0.000 0.236 110 G HA3 -0.328 3.630 3.960 -0.003 0.000 0.236 110 G C 1.110 175.925 174.900 -0.141 0.000 0.987 110 G CA 0.396 45.446 45.100 -0.084 0.000 0.635 110 G HN 0.664 nan 8.290 nan 0.000 0.520 111 A N 0.423 123.112 122.820 -0.218 0.000 1.933 111 A HA 0.449 4.767 4.320 -0.003 0.000 0.218 111 A C 2.753 180.198 177.584 -0.232 0.000 1.175 111 A CA 2.637 54.459 52.037 -0.359 0.000 0.628 111 A CB -0.696 17.901 19.000 -0.673 0.000 0.814 111 A HN 1.747 nan 8.150 nan 0.000 0.444 112 A N -0.348 122.385 122.820 -0.145 0.000 1.897 112 A HA -0.052 4.267 4.320 -0.003 0.000 0.215 112 A C 2.181 179.694 177.584 -0.118 0.000 1.181 112 A CA 1.589 53.560 52.037 -0.109 0.000 0.620 112 A CB -0.418 18.544 19.000 -0.064 0.000 0.821 112 A HN 0.515 nan 8.150 nan 0.000 0.443 113 R N -0.449 119.987 120.500 -0.108 0.000 2.083 113 R HA -0.102 4.236 4.340 -0.003 0.000 0.237 113 R C 2.081 178.325 176.300 -0.094 0.000 1.137 113 R CA 1.503 57.535 56.100 -0.113 0.000 0.951 113 R CB -0.408 29.840 30.300 -0.086 0.000 0.851 113 R HN 0.421 nan 8.270 nan 0.000 0.434 114 L N 0.522 121.703 121.223 -0.070 0.000 2.043 114 L HA -0.138 4.200 4.340 -0.003 0.000 0.212 114 L C 1.937 178.855 176.870 0.079 0.000 1.075 114 L CA 2.498 57.340 54.840 0.004 0.000 0.752 114 L CB -1.272 40.747 42.059 -0.067 0.000 0.891 114 L HN 0.390 nan 8.230 nan 0.000 0.432 115 A N -1.151 121.656 122.820 -0.023 0.000 2.167 115 A HA -0.092 4.227 4.320 -0.003 0.000 0.214 115 A C 2.155 179.736 177.584 -0.004 0.000 1.151 115 A CA 1.352 53.396 52.037 0.012 0.000 0.735 115 A CB -0.722 18.250 19.000 -0.047 0.000 0.802 115 A HN 0.653 nan 8.150 nan 0.000 0.467 116 T N -1.593 112.877 114.554 -0.140 0.000 2.942 116 T HA -0.086 4.262 4.350 -0.003 0.000 0.265 116 T C 1.379 175.999 174.700 -0.133 0.000 1.062 116 T CA 1.057 62.968 62.100 -0.315 0.000 1.139 116 T CB -0.399 68.012 68.868 -0.761 0.000 0.883 116 T HN 0.599 nan 8.240 nan 0.000 0.468 117 E N 0.712 120.853 120.200 -0.097 0.000 2.333 117 E HA -0.071 4.277 4.350 -0.003 0.000 0.198 117 E C 0.753 177.123 176.600 -0.383 0.000 1.007 117 E CA 0.920 57.170 56.400 -0.249 0.000 0.845 117 E CB -0.302 29.149 29.700 -0.415 0.000 0.766 117 E HN 0.672 nan 8.360 nan 0.000 0.507 118 F N -0.101 119.814 119.950 -0.059 0.000 2.746 118 F HA 0.103 4.628 4.527 -0.003 0.000 0.320 118 F C 2.054 177.837 175.800 -0.028 0.000 1.097 118 F CA 0.088 58.064 58.000 -0.041 0.000 1.195 118 F CB 0.491 39.464 39.000 -0.046 0.000 1.056 118 F HN -0.091 nan 8.300 nan 0.000 0.562 119 S N -0.851 114.927 115.700 0.131 0.000 2.562 119 S HA 0.407 4.876 4.470 -0.003 0.000 0.221 119 S C 1.661 176.308 174.600 0.079 0.000 0.975 119 S CA 0.471 58.732 58.200 0.102 0.000 0.918 119 S CB -0.505 62.772 63.200 0.127 0.000 0.772 119 S HN 0.558 nan 8.310 nan 0.000 0.531 120 G N 3.646 112.484 108.800 0.063 0.000 2.565 120 G HA2 -0.434 3.524 3.960 -0.003 0.000 0.295 120 G HA3 -0.434 3.524 3.960 -0.003 0.000 0.295 120 G C 0.571 175.497 174.900 0.043 0.000 1.165 120 G CA 0.341 45.462 45.100 0.035 0.000 0.977 120 G HN 0.715 nan 8.290 nan 0.000 0.546 121 N N 0.693 119.401 118.700 0.013 0.000 2.353 121 N HA 0.128 4.867 4.740 -0.003 0.000 0.185 121 N C 0.861 176.338 175.510 -0.056 0.000 1.098 121 N CA 0.968 54.004 53.050 -0.023 0.000 0.872 121 N CB 0.346 38.816 38.487 -0.028 0.000 0.970 121 N HN 0.600 nan 8.380 nan 0.000 0.467 122 V N 2.974 122.880 119.914 -0.013 0.000 2.555 122 V HA 0.210 4.328 4.120 -0.003 0.000 0.286 122 V C -2.050 174.027 176.094 -0.028 0.000 1.044 122 V CA -1.110 61.176 62.300 -0.024 0.000 1.026 122 V CB 0.934 32.763 31.823 0.011 0.000 0.981 122 V HN 0.125 nan 8.190 nan 0.000 0.480 123 P HA 0.328 nan 4.420 nan 0.000 0.276 123 P C -0.978 176.390 177.300 0.113 0.000 1.244 123 P CA -0.346 62.678 63.100 -0.127 0.000 0.801 123 P CB 0.853 32.426 31.700 -0.211 0.000 1.006 124 V N 3.488 123.608 119.914 0.343 0.000 2.376 124 V HA 0.230 4.348 4.120 -0.003 0.000 0.287 124 V C -0.456 175.699 176.094 0.101 0.000 1.015 124 V CA -0.643 61.749 62.300 0.154 0.000 0.834 124 V CB 1.152 33.027 31.823 0.086 0.000 1.001 124 V HN 0.304 nan 8.190 nan 0.000 0.428 125 L N 4.190 125.419 121.223 0.011 0.000 2.275 125 L HA 0.463 4.802 4.340 -0.003 0.000 0.288 125 L C 0.378 177.241 176.870 -0.012 0.000 1.046 125 L CA -0.493 54.359 54.840 0.019 0.000 0.805 125 L CB 0.657 42.721 42.059 0.008 0.000 1.193 125 L HN 0.561 nan 8.230 nan 0.000 0.426 126 N N 2.243 120.969 118.700 0.043 0.000 2.416 126 N HA 0.166 4.904 4.740 -0.003 0.000 0.265 126 N C 0.618 176.199 175.510 0.117 0.000 1.195 126 N CA 0.175 53.252 53.050 0.045 0.000 0.943 126 N CB 1.322 39.848 38.487 0.065 0.000 1.115 126 N HN 0.711 nan 8.380 nan 0.000 0.481 127 A N 2.494 125.338 122.820 0.040 0.000 2.251 127 A HA 0.421 4.740 4.320 -0.003 0.000 0.209 127 A C 0.768 178.468 177.584 0.194 0.000 1.187 127 A CA 0.503 52.641 52.037 0.168 0.000 0.823 127 A CB -0.479 18.462 19.000 -0.098 0.000 0.846 127 A HN 0.853 nan 8.150 nan 0.000 0.486 128 G N 0.984 109.844 108.800 0.101 0.000 2.414 128 G HA2 0.319 4.278 3.960 -0.003 0.000 0.213 128 G HA3 0.319 4.278 3.960 -0.003 0.000 0.213 128 G C -1.489 173.423 174.900 0.019 0.000 1.444 128 G CA -0.254 44.866 45.100 0.033 0.000 1.076 128 G HN 0.349 nan 8.290 nan 0.000 0.638 129 D N 1.803 122.232 120.400 0.048 0.000 2.493 129 D HA 0.570 5.208 4.640 -0.003 0.000 0.235 129 D C 1.268 177.607 176.300 0.065 0.000 1.117 129 D CA 0.451 54.479 54.000 0.046 0.000 0.930 129 D CB 0.571 41.378 40.800 0.012 0.000 1.010 129 D HN 1.768 nan 8.370 nan 0.000 0.514 130 G N 2.532 111.373 108.800 0.069 0.000 2.531 130 G HA2 -0.311 3.647 3.960 -0.003 0.000 0.274 130 G HA3 -0.311 3.647 3.960 -0.003 0.000 0.274 130 G C 0.639 175.592 174.900 0.089 0.000 1.159 130 G CA 0.331 45.478 45.100 0.079 0.000 0.969 130 G HN 0.919 nan 8.290 nan 0.000 0.554 131 S N 0.823 116.610 115.700 0.146 0.000 2.572 131 S HA 0.257 4.725 4.470 -0.003 0.000 0.228 131 S C 1.274 176.029 174.600 0.258 0.000 0.963 131 S CA 0.926 59.243 58.200 0.196 0.000 0.939 131 S CB 0.562 63.973 63.200 0.353 0.000 0.804 131 S HN 0.766 nan 8.310 nan 0.000 0.480 132 N N 2.044 120.871 118.700 0.212 0.000 2.105 132 N HA 0.018 4.756 4.740 -0.003 0.000 0.190 132 N C 0.182 175.864 175.510 0.286 0.000 1.066 132 N CA 1.302 54.505 53.050 0.255 0.000 0.861 132 N CB 0.050 38.616 38.487 0.132 0.000 1.048 132 N HN 0.257 nan 8.380 nan 0.000 0.442 133 Q N -1.053 118.857 119.800 0.184 0.000 2.389 133 Q HA 0.210 4.548 4.340 -0.003 0.000 0.277 133 Q C -1.415 174.711 176.000 0.211 0.000 1.082 133 Q CA -0.491 55.420 55.803 0.180 0.000 0.810 133 Q CB 1.902 30.722 28.738 0.136 0.000 1.374 133 Q HN 0.532 nan 8.270 nan 0.000 0.422 134 H N 2.438 121.562 119.070 0.090 0.000 2.538 134 H HA 0.269 4.823 4.556 -0.003 0.000 0.239 134 H C -2.098 173.297 175.328 0.112 0.000 1.401 134 H CA -1.973 54.135 56.048 0.101 0.000 1.499 134 H CB 0.794 30.617 29.762 0.101 0.000 1.624 134 H HN 0.262 nan 8.280 nan 0.000 0.524 135 P HA -0.142 nan 4.420 nan 0.000 0.218 135 P C 1.283 178.597 177.300 0.022 0.000 1.149 135 P CA 1.515 64.657 63.100 0.070 0.000 0.817 135 P CB 0.180 31.939 31.700 0.097 0.000 0.785 136 T N -3.652 110.906 114.554 0.006 0.000 3.055 136 T HA -0.094 4.254 4.350 -0.003 0.000 0.265 136 T C 2.051 176.666 174.700 -0.142 0.000 1.111 136 T CA 0.747 62.831 62.100 -0.027 0.000 1.118 136 T CB -0.574 68.337 68.868 0.071 0.000 0.909 136 T HN 0.006 nan 8.240 nan 0.000 0.501 137 Q N 1.723 121.313 119.800 -0.349 0.000 2.020 137 Q HA -0.061 4.278 4.340 -0.003 0.000 0.202 137 Q C 2.389 178.363 176.000 -0.043 0.000 0.982 137 Q CA 2.251 57.876 55.803 -0.297 0.000 0.838 137 Q CB -1.109 27.373 28.738 -0.426 0.000 0.899 137 Q HN 0.485 nan 8.270 nan 0.000 0.423 138 T N 0.885 115.425 114.554 -0.024 0.000 2.759 138 T HA -0.121 4.228 4.350 -0.003 0.000 0.269 138 T C 1.612 176.367 174.700 0.092 0.000 1.042 138 T CA 1.393 63.527 62.100 0.057 0.000 1.140 138 T CB -0.233 68.669 68.868 0.056 0.000 0.864 138 T HN 0.226 nan 8.240 nan 0.000 0.455 139 L N 0.697 121.964 121.223 0.073 0.000 2.109 139 L HA -0.006 4.333 4.340 -0.003 0.000 0.207 139 L C 2.305 179.255 176.870 0.134 0.000 1.086 139 L CA 0.869 55.774 54.840 0.108 0.000 0.760 139 L CB -0.579 41.526 42.059 0.077 0.000 0.910 139 L HN 0.338 nan 8.230 nan 0.000 0.437 140 L N -3.817 117.460 121.223 0.089 0.000 2.313 140 L HA 0.049 4.388 4.340 -0.003 0.000 0.214 140 L C 1.713 178.722 176.870 0.231 0.000 1.119 140 L CA 1.191 56.108 54.840 0.129 0.000 0.809 140 L CB -0.632 41.454 42.059 0.045 0.000 0.933 140 L HN -0.002 nan 8.230 nan 0.000 0.449 141 D N 1.033 121.561 120.400 0.214 0.000 2.103 141 D HA -0.084 4.555 4.640 -0.003 0.000 0.199 141 D C 2.377 178.813 176.300 0.226 0.000 0.978 141 D CA 1.568 55.724 54.000 0.261 0.000 0.829 141 D CB -0.184 40.783 40.800 0.278 0.000 0.981 141 D HN 0.386 nan 8.370 nan 0.000 0.464 142 L N -0.116 121.220 121.223 0.189 0.000 2.046 142 L HA -0.148 4.191 4.340 -0.003 0.000 0.208 142 L C 2.450 179.409 176.870 0.149 0.000 1.077 142 L CA 0.809 55.730 54.840 0.135 0.000 0.747 142 L CB -0.476 41.668 42.059 0.142 0.000 0.896 142 L HN -0.026 nan 8.230 nan 0.000 0.432 143 F N 1.081 121.082 119.950 0.084 0.000 2.075 143 F HA -0.251 4.275 4.527 -0.002 0.000 0.297 143 F C 2.529 178.390 175.800 0.102 0.000 1.113 143 F CA 2.178 60.232 58.000 0.090 0.000 1.218 143 F CB -0.357 38.714 39.000 0.118 0.000 0.984 143 F HN -0.074 nan 8.300 nan 0.000 0.472 144 T N 1.495 116.261 114.554 0.353 0.000 2.821 144 T HA -0.137 4.211 4.350 -0.003 0.000 0.267 144 T C 2.130 176.890 174.700 0.100 0.000 1.046 144 T CA 1.715 63.981 62.100 0.277 0.000 1.139 144 T CB -0.422 68.673 68.868 0.378 0.000 0.871 144 T HN 0.268 nan 8.240 nan 0.000 0.454 145 I N 1.049 121.663 120.570 0.074 0.000 2.179 145 I HA -0.211 3.957 4.170 -0.003 0.000 0.242 145 I C 2.881 178.942 176.117 -0.093 0.000 1.088 145 I CA 1.425 62.722 61.300 -0.006 0.000 1.357 145 I CB -0.463 37.548 38.000 0.018 0.000 1.051 145 I HN 0.294 nan 8.210 nan 0.000 0.409 146 Q N 0.923 120.648 119.800 -0.124 0.000 2.123 146 Q HA -0.256 4.082 4.340 -0.003 0.000 0.199 146 Q C 2.223 178.101 176.000 -0.203 0.000 0.966 146 Q CA 1.414 57.111 55.803 -0.175 0.000 0.845 146 Q CB -0.024 28.599 28.738 -0.192 0.000 0.907 146 Q HN 0.524 nan 8.270 nan 0.000 0.439 147 Q N -0.186 119.467 119.800 -0.245 0.000 2.096 147 Q HA -0.166 4.172 4.340 -0.003 0.000 0.204 147 Q C 1.864 177.757 176.000 -0.178 0.000 0.982 147 Q CA 2.381 58.044 55.803 -0.233 0.000 0.850 147 Q CB 0.046 28.666 28.738 -0.196 0.000 0.901 147 Q HN 0.586 nan 8.270 nan 0.000 0.422 148 T N -1.950 112.483 114.554 -0.202 0.000 2.898 148 T HA 0.030 4.378 4.350 -0.003 0.000 0.241 148 T C 1.318 175.892 174.700 -0.209 0.000 1.024 148 T CA 0.450 62.377 62.100 -0.289 0.000 1.174 148 T CB -0.285 68.290 68.868 -0.487 0.000 0.873 148 T HN 0.078 nan 8.240 nan 0.000 0.422 149 E N 1.604 121.704 120.200 -0.167 0.000 2.505 149 E HA 0.223 4.571 4.350 -0.003 0.000 0.197 149 E C 1.798 178.328 176.600 -0.115 0.000 1.111 149 E CA 0.521 56.844 56.400 -0.128 0.000 0.887 149 E CB -0.893 28.746 29.700 -0.102 0.000 0.913 149 E HN 0.796 nan 8.360 nan 0.000 0.517 150 G N 1.931 110.656 108.800 -0.125 0.000 2.382 150 G HA2 -0.404 3.554 3.960 -0.003 0.000 0.259 150 G HA3 -0.404 3.554 3.960 -0.003 0.000 0.259 150 G C 0.588 175.420 174.900 -0.114 0.000 1.009 150 G CA 1.262 46.296 45.100 -0.110 0.000 0.625 150 G HN 0.478 nan 8.290 nan 0.000 0.541 151 R N -1.526 118.899 120.500 -0.126 0.000 2.831 151 R HA 0.808 5.147 4.340 -0.003 0.000 0.266 151 R C -0.049 176.124 176.300 -0.211 0.000 1.051 151 R CA -1.002 55.012 56.100 -0.144 0.000 0.943 151 R CB 0.571 30.805 30.300 -0.110 0.000 1.228 151 R HN 0.220 nan 8.270 nan 0.000 0.467 152 L N -0.098 120.935 121.223 -0.316 0.000 3.184 152 L HA 0.409 4.747 4.340 -0.003 0.000 0.283 152 L C -1.135 175.481 176.870 -0.424 0.000 1.218 152 L CA -0.082 54.445 54.840 -0.522 0.000 1.028 152 L CB 0.607 41.992 42.059 -1.124 0.000 1.400 152 L HN 0.653 nan 8.230 nan 0.000 0.591 153 D N -0.524 119.759 120.400 -0.195 0.000 2.619 153 D HA 0.344 4.982 4.640 -0.003 0.000 0.241 153 D C -0.493 175.754 176.300 -0.088 0.000 1.087 153 D CA -0.571 53.391 54.000 -0.064 0.000 0.851 153 D CB 1.055 41.866 40.800 0.019 0.000 1.474 153 D HN -0.015 nan 8.370 nan 0.000 0.478 154 N N 0.560 119.197 118.700 -0.104 0.000 2.771 154 N HA -0.166 4.573 4.740 -0.003 0.000 0.249 154 N C -1.390 174.023 175.510 -0.162 0.000 1.069 154 N CA 0.154 53.119 53.050 -0.141 0.000 0.688 154 N CB -0.831 37.598 38.487 -0.096 0.000 0.928 154 N HN 0.349 nan 8.380 nan 0.000 0.551 155 L N 0.619 121.727 121.223 -0.192 0.000 2.346 155 L HA 0.408 4.746 4.340 -0.003 0.000 0.274 155 L C 0.349 177.098 176.870 -0.201 0.000 1.007 155 L CA -0.851 53.907 54.840 -0.136 0.000 0.818 155 L CB 1.268 43.275 42.059 -0.086 0.000 1.284 155 L HN 0.243 nan 8.230 nan 0.000 0.424 156 H N 3.064 122.124 119.070 -0.017 0.000 2.761 156 H HA 0.261 4.816 4.556 -0.003 0.000 0.284 156 H C -0.849 174.561 175.328 0.138 0.000 1.105 156 H CA -0.199 55.906 56.048 0.097 0.000 1.352 156 H CB 1.385 31.242 29.762 0.159 0.000 1.423 156 H HN 0.147 nan 8.280 nan 0.000 0.464 157 V N 3.351 123.409 119.914 0.239 0.000 2.334 157 V HA 0.298 4.416 4.120 -0.003 0.000 0.281 157 V C 0.346 176.699 176.094 0.432 0.000 1.016 157 V CA -0.871 61.614 62.300 0.308 0.000 0.832 157 V CB 1.170 33.184 31.823 0.319 0.000 0.999 157 V HN 0.808 nan 8.190 nan 0.000 0.439 158 A N 7.261 130.286 122.820 0.341 0.000 2.310 158 A HA 0.723 5.042 4.320 -0.003 0.000 0.300 158 A C -0.037 177.715 177.584 0.280 0.000 1.269 158 A CA -0.300 51.917 52.037 0.299 0.000 0.909 158 A CB 0.053 19.107 19.000 0.090 0.000 1.144 158 A HN 0.821 nan 8.150 nan 0.000 0.540 159 M N 3.863 123.676 119.600 0.356 0.000 2.061 159 M HA 0.300 4.778 4.480 -0.003 0.000 0.346 159 M C -0.878 175.558 176.300 0.227 0.000 1.112 159 M CA -0.328 55.156 55.300 0.306 0.000 1.021 159 M CB 1.258 34.025 32.600 0.279 0.000 1.530 159 M HN 0.361 nan 8.290 nan 0.000 0.437 160 V N 2.934 122.935 119.914 0.145 0.000 2.472 160 V HA 0.946 5.064 4.120 -0.003 0.000 0.290 160 V C 0.646 176.807 176.094 0.112 0.000 1.037 160 V CA 0.002 62.335 62.300 0.056 0.000 0.908 160 V CB 1.021 32.859 31.823 0.025 0.000 0.985 160 V HN 1.129 nan 8.190 nan 0.000 0.454 161 G N 4.082 112.989 108.800 0.179 0.000 2.250 161 G HA2 -0.072 3.887 3.960 -0.003 0.000 0.189 161 G HA3 -0.072 3.887 3.960 -0.003 0.000 0.189 161 G C -1.037 173.976 174.900 0.187 0.000 1.298 161 G CA -0.094 45.145 45.100 0.233 0.000 1.246 161 G HN 0.747 nan 8.290 nan 0.000 0.513 162 D N 1.516 121.996 120.400 0.133 0.000 2.396 162 D HA 0.557 5.196 4.640 -0.003 0.000 0.225 162 D C 1.564 177.902 176.300 0.063 0.000 1.121 162 D CA -0.388 53.685 54.000 0.123 0.000 0.853 162 D CB 0.516 41.410 40.800 0.155 0.000 1.043 162 D HN 0.396 nan 8.370 nan 0.000 0.500 163 L N 3.317 124.543 121.223 0.006 0.000 2.463 163 L HA 0.143 4.481 4.340 -0.003 0.000 0.219 163 L C 2.358 179.213 176.870 -0.026 0.000 1.088 163 L CA -0.108 54.685 54.840 -0.079 0.000 0.849 163 L CB -0.151 41.779 42.059 -0.214 0.000 1.012 163 L HN 0.328 nan 8.230 nan 0.000 0.468 164 K N 0.899 121.258 120.400 -0.067 0.000 2.009 164 K HA -0.202 4.116 4.320 -0.003 0.000 0.210 164 K C 1.664 178.227 176.600 -0.061 0.000 1.049 164 K CA 1.963 58.135 56.287 -0.193 0.000 0.929 164 K CB -0.130 32.090 32.500 -0.467 0.000 0.714 164 K HN 0.188 nan 8.250 nan 0.000 0.440 165 Y N -0.147 120.205 120.300 0.087 0.000 2.457 165 Y HA 0.255 4.803 4.550 -0.003 0.000 0.263 165 Y C 0.942 176.790 175.900 -0.087 0.000 1.164 165 Y CA 0.016 58.152 58.100 0.060 0.000 1.274 165 Y CB 0.470 38.960 38.460 0.050 0.000 1.097 165 Y HN 0.073 nan 8.280 nan 0.000 0.523 166 G N 1.521 110.272 108.800 -0.081 0.000 2.588 166 G HA2 0.092 4.051 3.960 -0.003 0.000 0.297 166 G HA3 0.092 4.051 3.960 -0.003 0.000 0.297 166 G C 1.064 175.605 174.900 -0.598 0.000 0.874 166 G CA -0.473 44.496 45.100 -0.218 0.000 1.607 166 G HN 0.551 nan 8.290 nan 0.000 0.486 167 R N 1.139 121.452 120.500 -0.311 0.000 2.139 167 R HA -0.184 4.154 4.340 -0.003 0.000 0.243 167 R C 2.236 178.500 176.300 -0.059 0.000 1.145 167 R CA 2.024 58.012 56.100 -0.187 0.000 0.976 167 R CB -1.087 29.221 30.300 0.013 0.000 0.866 167 R HN 0.462 nan 8.270 nan 0.000 0.449 168 T N 0.299 114.873 114.554 0.035 0.000 2.643 168 T HA -0.135 4.213 4.350 -0.003 0.000 0.264 168 T C 2.170 176.870 174.700 0.000 0.000 1.045 168 T CA 1.638 63.823 62.100 0.142 0.000 1.155 168 T CB -0.885 68.161 68.868 0.295 0.000 0.863 168 T HN 0.243 nan 8.240 nan 0.000 0.420 169 V N 0.308 120.174 119.914 -0.080 0.000 2.515 169 V HA -0.150 3.968 4.120 -0.003 0.000 0.250 169 V C 2.411 178.424 176.094 -0.134 0.000 1.058 169 V CA 1.766 63.958 62.300 -0.180 0.000 1.064 169 V CB -1.699 30.020 31.823 -0.172 0.000 0.675 169 V HN 0.631 nan 8.190 nan 0.000 0.461 170 H N 1.314 120.316 119.070 -0.115 0.000 2.289 170 H HA -0.136 4.418 4.556 -0.003 0.000 0.296 170 H C 2.688 177.989 175.328 -0.045 0.000 1.091 170 H CA 1.685 57.674 56.048 -0.100 0.000 1.274 170 H CB -0.161 29.600 29.762 -0.001 0.000 1.364 170 H HN 0.475 nan 8.280 nan 0.000 0.490 171 S N 0.661 116.428 115.700 0.112 0.000 2.368 171 S HA -0.125 4.343 4.470 -0.003 0.000 0.224 171 S C 2.132 176.751 174.600 0.031 0.000 1.029 171 S CA 0.924 59.172 58.200 0.081 0.000 0.988 171 S CB -0.258 62.995 63.200 0.089 0.000 0.838 171 S HN 0.157 nan 8.310 nan 0.000 0.462 172 L N 1.896 123.099 121.223 -0.033 0.000 2.056 172 L HA -0.058 4.281 4.340 -0.003 0.000 0.207 172 L C 2.257 179.093 176.870 -0.058 0.000 1.078 172 L CA 1.814 56.613 54.840 -0.069 0.000 0.749 172 L CB -1.364 40.545 42.059 -0.251 0.000 0.901 172 L HN 0.208 nan 8.230 nan 0.000 0.433 173 T N -0.718 113.746 114.554 -0.149 0.000 2.759 173 T HA -0.230 4.119 4.350 -0.003 0.000 0.269 173 T C 1.805 176.487 174.700 -0.029 0.000 1.042 173 T CA 1.772 63.736 62.100 -0.227 0.000 1.140 173 T CB -0.200 68.439 68.868 -0.382 0.000 0.864 173 T HN 0.492 nan 8.240 nan 0.000 0.455 174 Q N 0.424 120.228 119.800 0.007 0.000 2.119 174 Q HA 0.076 4.414 4.340 -0.003 0.000 0.201 174 Q C 2.751 178.810 176.000 0.099 0.000 0.972 174 Q CA 1.203 57.041 55.803 0.059 0.000 0.847 174 Q CB -0.265 28.510 28.738 0.062 0.000 0.903 174 Q HN 0.562 nan 8.270 nan 0.000 0.433 175 A N 0.879 123.768 122.820 0.114 0.000 1.898 175 A HA -0.120 4.198 4.320 -0.003 0.000 0.216 175 A C 1.998 179.750 177.584 0.280 0.000 1.181 175 A CA 1.018 53.158 52.037 0.172 0.000 0.620 175 A CB -0.529 18.577 19.000 0.177 0.000 0.819 175 A HN 0.278 nan 8.150 nan 0.000 0.442 176 L N -0.776 120.627 121.223 0.300 0.000 2.313 176 L HA -0.019 4.319 4.340 -0.003 0.000 0.214 176 L C 2.423 179.524 176.870 0.384 0.000 1.119 176 L CA 0.566 55.645 54.840 0.398 0.000 0.809 176 L CB -0.232 42.082 42.059 0.424 0.000 0.933 176 L HN 0.393 nan 8.230 nan 0.000 0.449 177 A N -0.363 122.650 122.820 0.322 0.000 2.268 177 A HA -0.023 4.295 4.320 -0.003 0.000 0.221 177 A C 1.705 179.365 177.584 0.126 0.000 1.287 177 A CA 0.636 52.818 52.037 0.241 0.000 0.902 177 A CB -0.363 18.769 19.000 0.220 0.000 0.877 177 A HN 0.342 nan 8.150 nan 0.000 0.487 178 K N -1.684 118.774 120.400 0.097 0.000 2.412 178 K HA 0.288 4.606 4.320 -0.003 0.000 0.202 178 K C -0.635 175.835 176.600 -0.217 0.000 1.102 178 K CA -0.064 56.165 56.287 -0.097 0.000 1.027 178 K CB 0.530 32.904 32.500 -0.211 0.000 0.931 178 K HN 0.450 nan 8.250 nan 0.000 0.557 179 F N 1.307 121.273 119.950 0.025 0.000 2.450 179 F HA 0.260 4.785 4.527 -0.003 0.000 0.361 179 F C 0.520 176.310 175.800 -0.016 0.000 1.092 179 F CA -0.914 57.088 58.000 0.005 0.000 1.105 179 F CB 0.629 39.630 39.000 0.003 0.000 1.458 179 F HN -0.200 nan 8.300 nan 0.000 0.496 180 D N -0.611 119.891 120.400 0.169 0.000 2.198 180 D HA 0.357 4.996 4.640 -0.003 0.000 0.247 180 D C 0.444 176.738 176.300 -0.010 0.000 1.010 180 D CA 0.063 54.094 54.000 0.053 0.000 0.880 180 D CB 1.527 42.346 40.800 0.032 0.000 1.209 180 D HN 0.780 nan 8.370 nan 0.000 0.451 181 G N 1.790 110.558 108.800 -0.052 0.000 2.323 181 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.292 181 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.292 181 G C 0.005 174.784 174.900 -0.201 0.000 1.040 181 G CA -0.151 44.881 45.100 -0.114 0.000 0.942 181 G HN 0.443 nan 8.290 nan 0.000 0.506 182 N N -0.427 118.129 118.700 -0.240 0.000 2.524 182 N HA 0.589 5.328 4.740 -0.003 0.000 0.283 182 N C 0.271 175.417 175.510 -0.607 0.000 1.142 182 N CA -0.416 52.396 53.050 -0.397 0.000 0.984 182 N CB 1.340 39.618 38.487 -0.348 0.000 1.155 182 N HN 0.385 nan 8.380 nan 0.000 0.467 183 R N 1.522 121.606 120.500 -0.693 0.000 2.437 183 R HA 0.446 4.785 4.340 -0.003 0.000 0.310 183 R C -1.442 174.354 176.300 -0.839 0.000 0.955 183 R CA -0.362 55.322 56.100 -0.693 0.000 0.851 183 R CB 0.192 30.150 30.300 -0.570 0.000 1.161 183 R HN 0.429 nan 8.270 nan 0.000 0.446 184 F N 4.154 123.823 119.950 -0.468 0.000 2.450 184 F HA 0.461 4.987 4.527 -0.002 0.000 0.332 184 F C -0.483 174.768 175.800 -0.915 0.000 1.093 184 F CA -0.764 56.862 58.000 -0.624 0.000 1.003 184 F CB 1.458 40.016 39.000 -0.737 0.000 1.151 184 F HN 0.408 nan 8.300 nan 0.000 0.474 185 Y N 2.390 122.612 120.300 -0.130 0.000 2.350 185 Y HA 0.484 5.033 4.550 -0.003 0.000 0.338 185 Y C -0.923 174.940 175.900 -0.062 0.000 0.961 185 Y CA -1.147 56.935 58.100 -0.030 0.000 1.100 185 Y CB 1.406 39.829 38.460 -0.062 0.000 1.179 185 Y HN 0.398 nan 8.280 nan 0.000 0.454 186 F N 4.459 124.614 119.950 0.342 0.000 2.477 186 F HA 0.571 5.097 4.527 -0.002 0.000 0.335 186 F C -0.350 175.512 175.800 0.105 0.000 1.130 186 F CA -0.871 57.220 58.000 0.152 0.000 0.948 186 F CB 1.380 40.421 39.000 0.067 0.000 1.154 186 F HN 0.267 nan 8.300 nan 0.000 0.439 187 I N 3.989 124.670 120.570 0.186 0.000 2.502 187 I HA 0.559 4.727 4.170 -0.003 0.000 0.276 187 I C -0.312 175.669 176.117 -0.227 0.000 1.057 187 I CA -0.146 61.071 61.300 -0.138 0.000 1.163 187 I CB 0.929 38.737 38.000 -0.320 0.000 1.288 187 I HN 0.643 nan 8.210 nan 0.000 0.479 188 A N 7.037 129.861 122.820 0.006 0.000 2.486 188 A HA 0.959 5.278 4.320 -0.003 0.000 0.289 188 A C -2.832 174.993 177.584 0.402 0.000 1.176 188 A CA -1.604 50.571 52.037 0.231 0.000 0.757 188 A CB 1.219 20.297 19.000 0.129 0.000 1.337 188 A HN 0.299 nan 8.150 nan 0.000 0.423 189 P HA 0.275 nan 4.420 nan 0.000 0.274 189 P C -0.349 177.040 177.300 0.147 0.000 1.246 189 P CA -0.128 63.112 63.100 0.233 0.000 0.795 189 P CB 0.526 32.310 31.700 0.140 0.000 1.006 190 D N 0.721 121.188 120.400 0.111 0.000 2.092 190 D HA -0.184 4.454 4.640 -0.003 0.000 0.193 190 D C 1.899 178.227 176.300 0.047 0.000 0.994 190 D CA 2.027 56.071 54.000 0.073 0.000 0.828 190 D CB -0.772 40.064 40.800 0.061 0.000 0.963 190 D HN 0.338 nan 8.370 nan 0.000 0.450 191 A N -0.293 122.559 122.820 0.053 0.000 2.070 191 A HA -0.031 4.287 4.320 -0.003 0.000 0.220 191 A C 1.436 179.035 177.584 0.025 0.000 1.159 191 A CA 0.860 52.922 52.037 0.041 0.000 0.656 191 A CB -0.263 18.776 19.000 0.065 0.000 0.800 191 A HN 0.281 nan 8.150 nan 0.000 0.453 192 L N -0.649 120.599 121.223 0.041 0.000 3.255 192 L HA 0.410 4.749 4.340 -0.003 0.000 0.293 192 L C 0.599 177.466 176.870 -0.006 0.000 1.302 192 L CA -0.469 54.385 54.840 0.024 0.000 0.977 192 L CB 0.269 42.397 42.059 0.114 0.000 1.390 192 L HN 0.290 nan 8.230 nan 0.000 0.588 193 A N 0.405 123.203 122.820 -0.036 0.000 2.272 193 A HA 0.496 4.815 4.320 -0.003 0.000 0.275 193 A C 0.185 177.665 177.584 -0.173 0.000 1.096 193 A CA -0.485 51.514 52.037 -0.063 0.000 0.822 193 A CB 0.378 19.358 19.000 -0.034 0.000 1.088 193 A HN 0.297 nan 8.150 nan 0.000 0.495 194 M N 0.918 120.356 119.600 -0.270 0.000 2.261 194 M HA 0.187 4.665 4.480 -0.003 0.000 0.350 194 M C -2.270 173.762 176.300 -0.447 0.000 1.343 194 M CA -1.527 53.500 55.300 -0.455 0.000 1.003 194 M CB -0.592 31.546 32.600 -0.770 0.000 1.848 194 M HN 0.272 nan 8.290 nan 0.000 0.456 195 P HA -0.026 nan 4.420 nan 0.000 0.264 195 P C 0.056 177.001 177.300 -0.592 0.000 1.183 195 P CA 0.145 62.852 63.100 -0.654 0.000 0.763 195 P CB 0.551 31.573 31.700 -1.130 0.000 0.807 196 E N 3.726 123.713 120.200 -0.354 0.000 2.070 196 E HA -0.265 4.083 4.350 -0.003 0.000 0.197 196 E C 1.585 178.070 176.600 -0.191 0.000 1.004 196 E CA 1.969 58.239 56.400 -0.215 0.000 0.805 196 E CB -0.990 28.661 29.700 -0.081 0.000 0.744 196 E HN 0.610 nan 8.360 nan 0.000 0.451 197 Y N -0.217 119.993 120.300 -0.150 0.000 2.241 197 Y HA -0.154 4.394 4.550 -0.002 0.000 0.286 197 Y C 1.933 177.743 175.900 -0.150 0.000 1.166 197 Y CA 1.130 59.153 58.100 -0.129 0.000 1.203 197 Y CB -0.685 37.697 38.460 -0.129 0.000 0.977 197 Y HN 0.033 nan 8.280 nan 0.000 0.529 198 I N 0.659 120.963 120.570 -0.443 0.000 2.252 198 I HA -0.222 3.946 4.170 -0.003 0.000 0.245 198 I C 2.348 178.300 176.117 -0.275 0.000 1.102 198 I CA 1.289 62.376 61.300 -0.354 0.000 1.385 198 I CB -0.988 36.656 38.000 -0.593 0.000 1.064 198 I HN 0.380 nan 8.210 nan 0.000 0.414 199 L N 0.242 121.244 121.223 -0.369 0.000 2.109 199 L HA -0.179 4.159 4.340 -0.003 0.000 0.207 199 L C 2.170 178.987 176.870 -0.089 0.000 1.086 199 L CA 1.091 55.664 54.840 -0.445 0.000 0.760 199 L CB -0.751 40.940 42.059 -0.613 0.000 0.910 199 L HN 0.130 nan 8.230 nan 0.000 0.437 200 D N 0.000 120.389 120.400 -0.019 0.000 2.106 200 D HA -0.250 4.389 4.640 -0.003 0.000 0.191 200 D C 2.125 178.468 176.300 0.070 0.000 0.997 200 D CA 1.291 55.328 54.000 0.061 0.000 0.834 200 D CB -0.246 40.587 40.800 0.054 0.000 0.956 200 D HN 0.124 nan 8.370 nan 0.000 0.448 201 M N 0.252 119.879 119.600 0.045 0.000 2.149 201 M HA -0.118 4.361 4.480 -0.003 0.000 0.261 201 M C 1.871 178.219 176.300 0.079 0.000 1.064 201 M CA 1.232 56.566 55.300 0.056 0.000 1.102 201 M CB -0.601 32.029 32.600 0.050 0.000 1.369 201 M HN 0.069 nan 8.290 nan 0.000 0.408 202 L N -0.331 120.939 121.223 0.079 0.000 2.056 202 L HA -0.224 4.114 4.340 -0.003 0.000 0.207 202 L C 2.153 179.167 176.870 0.240 0.000 1.078 202 L CA 1.196 56.139 54.840 0.172 0.000 0.749 202 L CB -0.840 41.297 42.059 0.130 0.000 0.901 202 L HN 0.204 nan 8.230 nan 0.000 0.433 203 D N 0.136 120.696 120.400 0.266 0.000 2.092 203 D HA -0.202 4.436 4.640 -0.003 0.000 0.193 203 D C 2.102 178.481 176.300 0.131 0.000 0.994 203 D CA 1.273 55.413 54.000 0.234 0.000 0.828 203 D CB -0.074 40.867 40.800 0.234 0.000 0.963 203 D HN 0.337 nan 8.370 nan 0.000 0.450 204 E N 0.390 120.652 120.200 0.104 0.000 2.085 204 E HA -0.150 4.198 4.350 -0.003 0.000 0.194 204 E C 1.610 178.249 176.600 0.065 0.000 0.994 204 E CA 0.934 57.376 56.400 0.070 0.000 0.801 204 E CB 0.043 29.777 29.700 0.058 0.000 0.743 204 E HN 0.233 nan 8.360 nan 0.000 0.453 205 K N -0.330 120.116 120.400 0.077 0.000 2.505 205 K HA 0.066 4.384 4.320 -0.003 0.000 0.192 205 K C 0.673 177.310 176.600 0.061 0.000 1.025 205 K CA 0.451 56.775 56.287 0.062 0.000 1.086 205 K CB 0.536 33.075 32.500 0.066 0.000 0.840 205 K HN 0.228 nan 8.250 nan 0.000 0.514 206 G N 2.533 111.379 108.800 0.077 0.000 2.305 206 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.287 206 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.287 206 G C 0.128 175.064 174.900 0.060 0.000 1.036 206 G CA -0.134 45.002 45.100 0.061 0.000 0.887 206 G HN 0.198 nan 8.290 nan 0.000 0.505 207 I N 0.448 121.090 120.570 0.120 0.000 2.575 207 I HA 0.430 4.598 4.170 -0.003 0.000 0.285 207 I C 1.115 177.308 176.117 0.127 0.000 1.085 207 I CA -0.267 61.097 61.300 0.107 0.000 1.403 207 I CB 1.008 39.121 38.000 0.189 0.000 1.409 207 I HN 0.386 nan 8.210 nan 0.000 0.557 208 A N 8.813 131.625 122.820 -0.013 0.000 2.376 208 A HA 0.385 4.703 4.320 -0.003 0.000 0.298 208 A C -0.251 177.319 177.584 -0.024 0.000 1.271 208 A CA -0.568 51.422 52.037 -0.080 0.000 0.926 208 A CB -0.084 18.826 19.000 -0.150 0.000 1.141 208 A HN 0.756 nan 8.150 nan 0.000 0.539 209 W N 1.732 122.953 121.300 -0.132 0.000 2.719 209 W HA 0.748 5.407 4.660 -0.003 0.000 0.352 209 W C -0.693 175.716 176.519 -0.184 0.000 1.085 209 W CA -0.759 56.465 57.345 -0.202 0.000 1.187 209 W CB 1.162 30.581 29.460 -0.068 0.000 1.417 209 W HN 0.853 nan 8.180 nan 0.000 0.557 210 S N 1.785 117.541 115.700 0.093 0.000 2.603 210 S HA 0.518 4.987 4.470 -0.003 0.000 0.274 210 S C -0.720 173.928 174.600 0.080 0.000 1.168 210 S CA -0.903 57.309 58.200 0.021 0.000 0.963 210 S CB 1.135 64.343 63.200 0.014 0.000 1.078 210 S HN 0.497 nan 8.310 nan 0.000 0.477 211 L N 3.350 124.608 121.223 0.058 0.000 2.474 211 L HA 0.503 4.841 4.340 -0.003 0.000 0.259 211 L C 0.325 177.031 176.870 -0.272 0.000 1.232 211 L CA -0.266 54.618 54.840 0.073 0.000 0.821 211 L CB 0.107 42.245 42.059 0.133 0.000 1.108 211 L HN 0.728 nan 8.230 nan 0.000 0.495 212 H N -0.647 118.486 119.070 0.105 0.000 3.123 212 H HA 0.116 4.671 4.556 -0.003 0.000 0.346 212 H C -0.691 174.647 175.328 0.016 0.000 1.138 212 H CA -0.509 55.577 56.048 0.062 0.000 1.273 212 H CB 1.933 31.729 29.762 0.056 0.000 1.926 212 H HN 0.476 nan 8.280 nan 0.000 0.524 213 S N 1.208 116.977 115.700 0.114 0.000 2.614 213 S HA 0.128 4.596 4.470 -0.003 0.000 0.230 213 S C 0.592 175.275 174.600 0.138 0.000 0.952 213 S CA -0.043 58.232 58.200 0.126 0.000 0.949 213 S CB 0.205 63.492 63.200 0.144 0.000 0.786 213 S HN 0.532 nan 8.310 nan 0.000 0.478 214 S N 0.357 116.108 115.700 0.085 0.000 2.542 214 S HA 0.418 4.886 4.470 -0.003 0.000 0.276 214 S C 0.540 175.149 174.600 0.015 0.000 1.148 214 S CA -0.707 57.545 58.200 0.088 0.000 0.886 214 S CB 0.366 63.627 63.200 0.103 0.000 1.109 214 S HN -0.039 nan 8.310 nan 0.000 0.458 215 I N 3.272 123.854 120.570 0.020 0.000 2.127 215 I HA -0.120 4.048 4.170 -0.003 0.000 0.241 215 I C 2.269 178.361 176.117 -0.043 0.000 1.075 215 I CA 1.787 63.074 61.300 -0.021 0.000 1.334 215 I CB -1.674 36.346 38.000 0.032 0.000 1.040 215 I HN 0.766 nan 8.210 nan 0.000 0.405 216 E N 1.114 121.319 120.200 0.008 0.000 2.147 216 E HA -0.241 4.107 4.350 -0.003 0.000 0.199 216 E C 2.016 178.588 176.600 -0.046 0.000 1.005 216 E CA 1.407 57.807 56.400 -0.001 0.000 0.810 216 E CB -0.367 29.367 29.700 0.058 0.000 0.736 216 E HN 0.573 nan 8.360 nan 0.000 0.460 217 E N -0.158 120.024 120.200 -0.030 0.000 2.204 217 E HA -0.118 4.231 4.350 -0.003 0.000 0.194 217 E C 1.891 178.386 176.600 -0.176 0.000 0.989 217 E CA 1.351 57.728 56.400 -0.039 0.000 0.824 217 E CB 0.096 29.837 29.700 0.067 0.000 0.756 217 E HN 0.380 nan 8.360 nan 0.000 0.477 218 V N -2.720 117.020 119.914 -0.289 0.000 3.621 218 V HA 0.087 4.205 4.120 -0.003 0.000 0.263 218 V C 1.980 177.829 176.094 -0.408 0.000 1.272 218 V CA 0.125 62.115 62.300 -0.517 0.000 1.080 218 V CB 0.193 31.547 31.823 -0.780 0.000 0.816 218 V HN 0.043 nan 8.190 nan 0.000 0.451 219 M N 2.925 122.364 119.600 -0.269 0.000 2.147 219 M HA -0.241 4.237 4.480 -0.003 0.000 0.253 219 M C 2.092 178.241 176.300 -0.252 0.000 1.075 219 M CA 2.980 58.140 55.300 -0.232 0.000 1.085 219 M CB -0.842 31.645 32.600 -0.188 0.000 1.305 219 M HN 0.496 nan 8.290 nan 0.000 0.409 220 A N -1.665 121.009 122.820 -0.244 0.000 2.014 220 A HA -0.132 4.187 4.320 -0.003 0.000 0.218 220 A C 1.981 179.418 177.584 -0.246 0.000 1.163 220 A CA 1.795 53.701 52.037 -0.219 0.000 0.652 220 A CB -0.799 18.090 19.000 -0.184 0.000 0.808 220 A HN 0.697 nan 8.150 nan 0.000 0.449 221 E N 0.120 120.125 120.200 -0.326 0.000 2.230 221 E HA 0.013 4.362 4.350 -0.003 0.000 0.192 221 E C 0.820 177.133 176.600 -0.478 0.000 0.987 221 E CA 0.735 56.873 56.400 -0.436 0.000 0.841 221 E CB -0.231 29.176 29.700 -0.488 0.000 0.783 221 E HN 0.474 nan 8.360 nan 0.000 0.481 222 V N -1.075 118.614 119.914 -0.375 0.000 3.170 222 V HA 0.243 4.361 4.120 -0.003 0.000 0.309 222 V C 0.409 176.440 176.094 -0.106 0.000 1.071 222 V CA -0.041 62.129 62.300 -0.216 0.000 1.063 222 V CB 1.565 33.259 31.823 -0.215 0.000 1.123 222 V HN 0.095 nan 8.190 nan 0.000 0.464 223 D N 0.036 120.434 120.400 -0.003 0.000 2.482 223 D HA 0.272 4.910 4.640 -0.003 0.000 0.251 223 D C -0.057 176.234 176.300 -0.014 0.000 1.073 223 D CA 0.545 54.534 54.000 -0.018 0.000 0.892 223 D CB 1.292 42.100 40.800 0.014 0.000 1.202 223 D HN 0.337 nan 8.370 nan 0.000 0.496 224 I N 2.205 122.799 120.570 0.040 0.000 2.478 224 I HA 0.229 4.397 4.170 -0.003 0.000 0.287 224 I C -0.889 175.294 176.117 0.110 0.000 1.042 224 I CA -0.782 60.566 61.300 0.080 0.000 1.067 224 I CB 2.375 40.452 38.000 0.128 0.000 1.233 224 I HN -0.121 nan 8.210 nan 0.000 0.431 225 L N 8.632 129.911 121.223 0.093 0.000 2.277 225 L HA 0.390 4.728 4.340 -0.003 0.000 0.284 225 L C -1.335 175.635 176.870 0.166 0.000 1.028 225 L CA -0.365 54.531 54.840 0.094 0.000 0.835 225 L CB 0.652 42.725 42.059 0.024 0.000 1.215 225 L HN 0.420 nan 8.230 nan 0.000 0.425 226 Y N 6.199 126.538 120.300 0.066 0.000 2.417 226 Y HA 0.555 5.104 4.550 -0.003 0.000 0.336 226 Y C -0.481 175.410 175.900 -0.015 0.000 0.961 226 Y CA -0.884 57.246 58.100 0.050 0.000 1.215 226 Y CB 0.800 39.309 38.460 0.082 0.000 1.120 226 Y HN 0.482 nan 8.280 nan 0.000 0.499 227 M N 5.086 124.591 119.600 -0.158 0.000 2.277 227 M HA 0.331 4.809 4.480 -0.003 0.000 0.350 227 M C 0.030 175.959 176.300 -0.617 0.000 1.180 227 M CA -0.221 54.916 55.300 -0.272 0.000 1.103 227 M CB 1.308 33.756 32.600 -0.254 0.000 1.577 227 M HN 0.721 nan 8.290 nan 0.000 0.459 228 T N -0.048 114.310 114.554 -0.328 0.000 2.907 228 T HA 0.609 4.957 4.350 -0.003 0.000 0.292 228 T C -0.311 174.364 174.700 -0.041 0.000 1.043 228 T CA -1.096 60.865 62.100 -0.232 0.000 1.003 228 T CB 2.466 71.347 68.868 0.023 0.000 1.084 228 T HN 0.724 nan 8.240 nan 0.000 0.483 229 R N 1.516 122.093 120.500 0.129 0.000 2.441 229 R HA 0.457 4.796 4.340 -0.003 0.000 0.284 229 R C -0.514 175.844 176.300 0.097 0.000 1.070 229 R CA -0.566 55.624 56.100 0.149 0.000 1.047 229 R CB 0.611 31.008 30.300 0.162 0.000 1.016 229 R HN 0.620 nan 8.270 nan 0.000 0.477 230 V N 5.338 125.299 119.914 0.079 0.000 2.493 230 V HA -0.061 4.057 4.120 -0.003 0.000 0.292 230 V C 0.549 176.671 176.094 0.047 0.000 1.016 230 V CA 0.348 62.692 62.300 0.073 0.000 1.097 230 V CB 1.142 32.994 31.823 0.049 0.000 0.947 230 V HN 0.735 nan 8.190 nan 0.000 0.479 231 Q N 4.794 124.625 119.800 0.051 0.000 3.107 231 Q HA -0.016 4.322 4.340 -0.003 0.000 0.268 231 Q C 1.523 177.479 176.000 -0.072 0.000 1.382 231 Q CA 0.143 55.938 55.803 -0.014 0.000 0.927 231 Q CB -0.373 28.346 28.738 -0.032 0.000 1.755 231 Q HN 0.762 nan 8.270 nan 0.000 0.545 232 K N 1.511 121.882 120.400 -0.048 0.000 2.071 232 K HA -0.291 4.027 4.320 -0.003 0.000 0.217 232 K C 0.656 177.213 176.600 -0.072 0.000 1.054 232 K CA 2.239 58.483 56.287 -0.072 0.000 0.937 232 K CB 0.321 32.777 32.500 -0.074 0.000 0.719 232 K HN 0.237 nan 8.250 nan 0.000 0.454 233 E N -0.120 120.039 120.200 -0.067 0.000 2.331 233 E HA -0.147 4.201 4.350 -0.003 0.000 0.199 233 E C 1.733 178.280 176.600 -0.088 0.000 1.008 233 E CA 1.205 57.574 56.400 -0.053 0.000 0.843 233 E CB 0.010 29.683 29.700 -0.044 0.000 0.761 233 E HN 0.412 nan 8.360 nan 0.000 0.507 234 R N -0.015 120.357 120.500 -0.213 0.000 2.308 234 R HA 0.235 4.573 4.340 -0.003 0.000 0.202 234 R C 0.219 176.258 176.300 -0.436 0.000 0.898 234 R CA -0.177 55.698 56.100 -0.375 0.000 1.046 234 R CB 0.156 30.084 30.300 -0.620 0.000 1.026 234 R HN 0.133 nan 8.270 nan 0.000 0.512 235 L N 2.372 123.460 121.223 -0.225 0.000 2.525 235 L HA -0.013 4.325 4.340 -0.003 0.000 0.278 235 L C 0.341 177.259 176.870 0.080 0.000 1.218 235 L CA 0.117 54.980 54.840 0.039 0.000 0.878 235 L CB 0.100 42.347 42.059 0.314 0.000 1.127 235 L HN 0.022 nan 8.230 nan 0.000 0.492 236 D N 3.399 123.827 120.400 0.045 0.000 2.372 236 D HA 0.083 4.721 4.640 -0.003 0.000 0.243 236 D C -1.657 174.378 176.300 -0.441 0.000 1.121 236 D CA -1.099 52.838 54.000 -0.104 0.000 0.898 236 D CB 1.306 42.096 40.800 -0.018 0.000 1.202 236 D HN 0.234 nan 8.370 nan 0.000 0.428 237 P HA -0.150 nan 4.420 nan 0.000 0.219 237 P C 1.082 178.083 177.300 -0.499 0.000 1.146 237 P CA 1.121 63.588 63.100 -1.055 0.000 0.808 237 P CB 0.081 31.437 31.700 -0.573 0.000 0.779 238 S N -0.221 115.338 115.700 -0.236 0.000 2.400 238 S HA -0.206 4.262 4.470 -0.003 0.000 0.232 238 S C 1.653 176.244 174.600 -0.015 0.000 1.025 238 S CA 1.261 59.408 58.200 -0.087 0.000 0.993 238 S CB -1.153 62.021 63.200 -0.043 0.000 0.808 238 S HN 0.296 nan 8.310 nan 0.000 0.478 239 E N 0.017 120.223 120.200 0.009 0.000 2.502 239 E HA 0.079 4.428 4.350 -0.003 0.000 0.194 239 E C 0.772 177.535 176.600 0.273 0.000 1.062 239 E CA 0.086 56.569 56.400 0.140 0.000 0.867 239 E CB -0.258 29.554 29.700 0.188 0.000 0.888 239 E HN 0.760 nan 8.360 nan 0.000 0.510 240 Y N 0.235 120.552 120.300 0.028 0.000 2.716 240 Y HA -0.126 4.423 4.550 -0.003 0.000 0.302 240 Y C 2.378 178.285 175.900 0.013 0.000 1.160 240 Y CA -0.302 57.808 58.100 0.017 0.000 1.362 240 Y CB -0.027 38.438 38.460 0.010 0.000 0.988 240 Y HN 0.167 nan 8.280 nan 0.000 0.546 241 A N 1.236 124.152 122.820 0.159 0.000 2.024 241 A HA -0.203 4.116 4.320 -0.003 0.000 0.220 241 A C 0.746 178.363 177.584 0.056 0.000 1.164 241 A CA 1.451 53.539 52.037 0.084 0.000 0.643 241 A CB -0.710 18.329 19.000 0.065 0.000 0.806 241 A HN 0.666 nan 8.150 nan 0.000 0.451 242 N N -1.120 117.622 118.700 0.071 0.000 2.727 242 N HA 0.397 5.136 4.740 -0.003 0.000 0.252 242 N C -0.346 175.184 175.510 0.034 0.000 1.283 242 N CA -0.442 52.629 53.050 0.035 0.000 0.782 242 N CB 1.733 40.237 38.487 0.029 0.000 1.199 242 N HN -0.095 nan 8.380 nan 0.000 0.520 243 V N 0.827 120.736 119.914 -0.008 0.000 3.263 243 V HA 0.093 4.212 4.120 -0.003 0.000 0.248 243 V C 0.827 176.894 176.094 -0.045 0.000 1.145 243 V CA 0.858 63.128 62.300 -0.050 0.000 1.107 243 V CB 0.011 31.756 31.823 -0.130 0.000 0.797 243 V HN 0.501 nan 8.190 nan 0.000 0.467 244 K N 1.094 121.467 120.400 -0.044 0.000 2.143 244 K HA 0.629 4.947 4.320 -0.003 0.000 0.272 244 K C 0.072 176.637 176.600 -0.058 0.000 1.001 244 K CA -0.229 56.031 56.287 -0.046 0.000 0.915 244 K CB 1.614 34.086 32.500 -0.047 0.000 1.047 244 K HN 0.262 nan 8.250 nan 0.000 0.458 245 A N 2.859 125.651 122.820 -0.048 0.000 2.526 245 A HA -0.063 4.256 4.320 -0.003 0.000 0.267 245 A C 0.932 178.417 177.584 -0.166 0.000 1.095 245 A CA 0.086 52.086 52.037 -0.062 0.000 0.775 245 A CB 0.157 19.151 19.000 -0.010 0.000 1.036 245 A HN 0.818 nan 8.150 nan 0.000 0.510 246 Q N 1.859 121.450 119.800 -0.349 0.000 1.993 246 Q HA -0.046 4.293 4.340 -0.003 0.000 0.202 246 Q C -0.375 175.200 176.000 -0.707 0.000 0.984 246 Q CA 1.777 57.204 55.803 -0.627 0.000 0.837 246 Q CB -0.171 27.902 28.738 -1.109 0.000 0.902 246 Q HN 0.813 nan 8.270 nan 0.000 0.423 247 F N -0.010 119.968 119.950 0.046 0.000 2.391 247 F HA 0.423 4.949 4.527 -0.002 0.000 0.359 247 F C -0.250 175.574 175.800 0.039 0.000 1.122 247 F CA -0.982 57.046 58.000 0.046 0.000 1.120 247 F CB 0.599 39.632 39.000 0.055 0.000 1.142 247 F HN -0.281 nan 8.300 nan 0.000 0.483 248 V N 4.788 124.761 119.914 0.098 0.000 2.547 248 V HA 0.455 4.574 4.120 -0.003 0.000 0.299 248 V C -0.676 175.479 176.094 0.101 0.000 1.040 248 V CA -0.849 61.500 62.300 0.081 0.000 0.913 248 V CB 2.164 34.010 31.823 0.038 0.000 0.992 248 V HN 0.604 nan 8.190 nan 0.000 0.449 249 L N 5.973 127.252 121.223 0.093 0.000 2.319 249 L HA 0.597 4.935 4.340 -0.003 0.000 0.281 249 L C 0.039 176.962 176.870 0.088 0.000 1.005 249 L CA 0.050 54.947 54.840 0.095 0.000 0.828 249 L CB 0.915 43.032 42.059 0.097 0.000 1.227 249 L HN 0.571 nan 8.230 nan 0.000 0.415 250 R N 3.012 123.563 120.500 0.085 0.000 2.691 250 R HA 0.590 4.928 4.340 -0.003 0.000 0.259 250 R C 0.925 177.283 176.300 0.096 0.000 1.048 250 R CA -0.137 56.012 56.100 0.082 0.000 1.086 250 R CB 1.285 31.623 30.300 0.064 0.000 1.166 250 R HN 0.778 nan 8.270 nan 0.000 0.526 251 A N 0.813 123.691 122.820 0.095 0.000 2.019 251 A HA -0.201 4.118 4.320 -0.003 0.000 0.219 251 A C 2.099 179.750 177.584 0.111 0.000 1.164 251 A CA 2.039 54.140 52.037 0.107 0.000 0.644 251 A CB -0.682 18.372 19.000 0.090 0.000 0.805 251 A HN 0.845 nan 8.150 nan 0.000 0.449 252 S N 1.105 116.857 115.700 0.087 0.000 2.380 252 S HA -0.267 4.201 4.470 -0.003 0.000 0.229 252 S C 1.309 176.005 174.600 0.160 0.000 1.043 252 S CA 1.662 59.907 58.200 0.075 0.000 1.038 252 S CB -0.722 62.495 63.200 0.029 0.000 0.872 252 S HN 0.608 nan 8.310 nan 0.000 0.456 253 D N 2.035 122.538 120.400 0.172 0.000 2.219 253 D HA 0.038 4.677 4.640 -0.003 0.000 0.205 253 D C 1.734 178.159 176.300 0.208 0.000 0.970 253 D CA 0.666 54.808 54.000 0.237 0.000 0.851 253 D CB -0.464 40.418 40.800 0.136 0.000 0.943 253 D HN 0.433 nan 8.370 nan 0.000 0.488 254 L N 1.016 122.339 121.223 0.167 0.000 2.622 254 L HA -0.071 4.268 4.340 -0.003 0.000 0.233 254 L C 2.144 179.097 176.870 0.139 0.000 1.156 254 L CA 0.318 55.237 54.840 0.133 0.000 0.866 254 L CB -0.881 41.327 42.059 0.248 0.000 0.980 254 L HN 0.248 nan 8.230 nan 0.000 0.448 255 H N 0.403 119.507 119.070 0.058 0.000 2.289 255 H HA -0.191 4.364 4.556 -0.003 0.000 0.294 255 H C 1.207 176.556 175.328 0.035 0.000 1.095 255 H CA 1.604 57.679 56.048 0.044 0.000 1.256 255 H CB -0.493 29.285 29.762 0.027 0.000 1.359 255 H HN 0.418 nan 8.280 nan 0.000 0.487 256 N N 1.687 120.015 118.700 -0.620 0.000 3.301 256 N HA 0.367 5.105 4.740 -0.003 0.000 0.289 256 N C -1.041 174.314 175.510 -0.258 0.000 1.343 256 N CA 0.273 53.055 53.050 -0.446 0.000 1.136 256 N CB 0.886 38.994 38.487 -0.632 0.000 1.402 256 N HN 0.604 nan 8.380 nan 0.000 0.516 257 A N 0.928 123.676 122.820 -0.119 0.000 2.449 257 A HA 0.409 4.728 4.320 -0.003 0.000 0.302 257 A C -0.221 177.345 177.584 -0.029 0.000 1.048 257 A CA -0.898 51.070 52.037 -0.115 0.000 0.708 257 A CB 1.450 20.343 19.000 -0.178 0.000 1.274 257 A HN 0.349 nan 8.150 nan 0.000 0.410 258 K N 1.398 121.748 120.400 -0.084 0.000 2.441 258 K HA 0.083 4.401 4.320 -0.003 0.000 0.273 258 K C 1.330 177.953 176.600 0.037 0.000 1.090 258 K CA 0.631 56.888 56.287 -0.049 0.000 1.158 258 K CB 0.341 32.784 32.500 -0.095 0.000 0.847 258 K HN 0.862 nan 8.250 nan 0.000 0.483 259 A N 4.054 126.912 122.820 0.062 0.000 2.225 259 A HA -0.171 4.147 4.320 -0.003 0.000 0.215 259 A C 1.426 179.052 177.584 0.069 0.000 1.164 259 A CA 1.583 53.682 52.037 0.103 0.000 0.710 259 A CB -0.443 18.574 19.000 0.028 0.000 0.780 259 A HN 0.936 nan 8.150 nan 0.000 0.473 260 N N -1.180 117.529 118.700 0.014 0.000 2.392 260 N HA 0.015 4.754 4.740 -0.003 0.000 0.177 260 N C 0.873 176.357 175.510 -0.043 0.000 1.066 260 N CA 0.024 53.054 53.050 -0.033 0.000 0.895 260 N CB -0.332 38.122 38.487 -0.056 0.000 0.988 260 N HN 0.392 nan 8.380 nan 0.000 0.457 261 M N 1.791 121.364 119.600 -0.045 0.000 2.249 261 M HA 0.066 4.545 4.480 -0.003 0.000 0.340 261 M C -0.783 175.470 176.300 -0.078 0.000 1.166 261 M CA 0.552 55.782 55.300 -0.117 0.000 1.115 261 M CB 0.397 32.849 32.600 -0.245 0.000 1.606 261 M HN -0.113 nan 8.290 nan 0.000 0.448 262 K N 4.147 124.502 120.400 -0.074 0.000 2.324 262 K HA 0.508 4.827 4.320 -0.003 0.000 0.253 262 K C -1.410 175.222 176.600 0.053 0.000 0.932 262 K CA -0.675 55.606 56.287 -0.010 0.000 0.799 262 K CB 2.066 34.502 32.500 -0.106 0.000 1.154 262 K HN 0.558 nan 8.250 nan 0.000 0.425 263 V N 4.770 124.761 119.914 0.129 0.000 2.383 263 V HA 0.382 4.501 4.120 -0.003 0.000 0.275 263 V C 0.229 176.473 176.094 0.250 0.000 1.036 263 V CA -0.643 61.760 62.300 0.172 0.000 0.889 263 V CB 0.764 32.730 31.823 0.238 0.000 0.985 263 V HN 0.482 nan 8.190 nan 0.000 0.459 264 L N 4.551 125.881 121.223 0.179 0.000 2.322 264 L HA 0.737 5.075 4.340 -0.003 0.000 0.269 264 L C -0.705 176.085 176.870 -0.132 0.000 1.012 264 L CA -0.767 54.146 54.840 0.122 0.000 0.815 264 L CB 2.070 44.215 42.059 0.142 0.000 1.295 264 L HN 0.620 nan 8.230 nan 0.000 0.438 265 H N 2.192 121.102 119.070 -0.267 0.000 3.137 265 H HA 0.205 4.760 4.556 -0.003 0.000 0.336 265 H C -2.508 172.650 175.328 -0.283 0.000 1.055 265 H CA -1.427 54.382 56.048 -0.399 0.000 1.349 265 H CB 2.633 32.177 29.762 -0.364 0.000 1.939 265 H HN 0.172 nan 8.280 nan 0.000 0.487 266 P HA -0.071 nan 4.420 nan 0.000 0.216 266 P C -0.026 177.377 177.300 0.172 0.000 1.150 266 P CA 0.770 63.977 63.100 0.180 0.000 0.837 266 P CB 0.826 32.662 31.700 0.226 0.000 0.786 267 L N -3.823 117.483 121.223 0.138 0.000 0.586 267 L HA -0.125 4.214 4.340 -0.003 0.000 0.356 267 L C -2.372 174.488 176.870 -0.018 0.000 1.004 267 L CA -0.987 53.734 54.840 -0.198 0.000 1.223 267 L CB -2.001 39.983 42.059 -0.125 0.000 0.012 267 L HN -0.006 nan 8.230 nan 0.000 0.092 268 P HA 0.110 nan 4.420 nan 0.000 0.266 268 P C -0.808 176.349 177.300 -0.238 0.000 1.195 268 P CA -0.087 62.941 63.100 -0.120 0.000 0.768 268 P CB 0.539 32.211 31.700 -0.047 0.000 0.838 269 R N 2.752 123.031 120.500 -0.368 0.000 2.486 269 R HA 0.426 4.765 4.340 -0.003 0.000 0.286 269 R C -0.597 175.628 176.300 -0.125 0.000 0.999 269 R CA -0.450 55.431 56.100 -0.364 0.000 0.993 269 R CB 0.779 30.756 30.300 -0.538 0.000 1.084 269 R HN 0.278 nan 8.270 nan 0.000 0.487 270 V N 2.030 121.915 119.914 -0.048 0.000 4.822 270 V HA 0.009 4.128 4.120 -0.003 0.000 0.163 270 V C 1.289 177.372 176.094 -0.017 0.000 0.972 270 V CA 0.722 63.005 62.300 -0.028 0.000 1.430 270 V CB 0.086 31.901 31.823 -0.014 0.000 2.168 270 V HN 0.937 nan 8.190 nan 0.000 0.434 271 D N 0.561 120.959 120.400 -0.004 0.000 2.327 271 D HA -0.126 4.513 4.640 -0.003 0.000 0.205 271 D C 1.638 177.948 176.300 0.016 0.000 0.989 271 D CA 0.931 54.932 54.000 0.002 0.000 0.873 271 D CB -0.370 40.428 40.800 -0.004 0.000 0.955 271 D HN 0.629 nan 8.370 nan 0.000 0.515 272 E N 1.543 121.763 120.200 0.034 0.000 2.267 272 E HA -0.138 4.211 4.350 -0.003 0.000 0.197 272 E C 0.752 177.384 176.600 0.054 0.000 0.998 272 E CA 0.516 56.950 56.400 0.057 0.000 0.830 272 E CB -0.141 29.612 29.700 0.088 0.000 0.751 272 E HN 0.418 nan 8.360 nan 0.000 0.491 273 I N 1.606 122.189 120.570 0.023 0.000 2.448 273 I HA 0.340 4.508 4.170 -0.003 0.000 0.281 273 I C -0.228 175.897 176.117 0.012 0.000 1.027 273 I CA -0.965 60.339 61.300 0.008 0.000 1.111 273 I CB 1.625 39.566 38.000 -0.099 0.000 1.236 273 I HN -0.037 nan 8.210 nan 0.000 0.452 274 A N 3.692 126.542 122.820 0.050 0.000 2.462 274 A HA 0.241 4.559 4.320 -0.003 0.000 0.243 274 A C 1.486 179.115 177.584 0.076 0.000 1.076 274 A CA 0.098 52.168 52.037 0.054 0.000 0.773 274 A CB 0.175 19.210 19.000 0.058 0.000 1.010 274 A HN 0.861 nan 8.150 nan 0.000 0.493 275 T N -0.764 113.833 114.554 0.073 0.000 3.077 275 T HA -0.135 4.213 4.350 -0.003 0.000 0.269 275 T C 0.789 175.552 174.700 0.104 0.000 1.146 275 T CA 1.383 63.542 62.100 0.099 0.000 1.091 275 T CB -0.495 68.422 68.868 0.082 0.000 0.892 275 T HN 0.778 nan 8.240 nan 0.000 0.533 276 D N 1.375 121.828 120.400 0.089 0.000 2.234 276 D HA -0.039 4.599 4.640 -0.003 0.000 0.205 276 D C 1.885 178.245 176.300 0.101 0.000 0.962 276 D CA 0.231 54.281 54.000 0.083 0.000 0.855 276 D CB -0.858 39.982 40.800 0.067 0.000 0.951 276 D HN 0.410 nan 8.370 nan 0.000 0.500 277 V N 1.323 121.316 119.914 0.132 0.000 2.568 277 V HA -0.226 3.893 4.120 -0.003 0.000 0.253 277 V C 1.512 177.695 176.094 0.148 0.000 1.072 277 V CA 1.885 64.282 62.300 0.163 0.000 1.084 277 V CB -0.669 31.288 31.823 0.224 0.000 0.676 277 V HN 0.074 nan 8.190 nan 0.000 0.469 278 D N 0.144 120.643 120.400 0.165 0.000 2.315 278 D HA -0.157 4.482 4.640 -0.003 0.000 0.211 278 D C 2.062 178.396 176.300 0.058 0.000 0.977 278 D CA 1.174 55.248 54.000 0.122 0.000 0.894 278 D CB -0.129 40.783 40.800 0.187 0.000 0.910 278 D HN 0.436 nan 8.370 nan 0.000 0.490 279 K N -0.458 119.977 120.400 0.059 0.000 2.353 279 K HA 0.063 4.381 4.320 -0.003 0.000 0.195 279 K C 0.607 177.221 176.600 0.023 0.000 1.031 279 K CA -0.016 56.293 56.287 0.036 0.000 1.079 279 K CB 0.752 33.275 32.500 0.038 0.000 0.857 279 K HN 0.137 nan 8.250 nan 0.000 0.535 280 T N -1.168 113.405 114.554 0.033 0.000 2.860 280 T HA 0.133 4.481 4.350 -0.003 0.000 0.299 280 T C -1.877 172.819 174.700 -0.007 0.000 1.045 280 T CA -1.571 60.533 62.100 0.007 0.000 1.071 280 T CB 1.005 69.903 68.868 0.050 0.000 0.985 280 T HN -0.214 nan 8.240 nan 0.000 0.537 281 P HA -0.172 nan 4.420 nan 0.000 0.217 281 P C 1.298 178.622 177.300 0.040 0.000 1.148 281 P CA 1.272 64.332 63.100 -0.065 0.000 0.834 281 P CB -0.058 31.520 31.700 -0.203 0.000 0.783 282 H N -1.060 118.052 119.070 0.069 0.000 2.436 282 H HA 0.208 4.762 4.556 -0.003 0.000 0.294 282 H C 0.956 176.345 175.328 0.101 0.000 1.048 282 H CA 0.501 56.588 56.048 0.066 0.000 1.353 282 H CB -0.783 29.007 29.762 0.048 0.000 1.414 282 H HN 0.056 nan 8.280 nan 0.000 0.536 283 A N 0.635 123.549 122.820 0.157 0.000 2.492 283 A HA 0.030 4.349 4.320 -0.003 0.000 0.254 283 A C 0.364 177.908 177.584 -0.067 0.000 1.091 283 A CA -0.146 51.811 52.037 -0.134 0.000 0.768 283 A CB -0.194 18.574 19.000 -0.386 0.000 1.028 283 A HN 0.674 nan 8.150 nan 0.000 0.498 284 W N 3.266 124.298 121.300 -0.446 0.000 2.304 284 W HA 0.078 4.737 4.660 -0.001 0.000 0.326 284 W C 0.146 176.512 176.519 -0.256 0.000 0.920 284 W CA 0.035 57.222 57.345 -0.264 0.000 1.518 284 W CB 0.300 29.714 29.460 -0.076 0.000 1.112 284 W HN 1.084 nan 8.180 nan 0.000 0.528 285 Y N -1.731 118.467 120.300 -0.171 0.000 2.242 285 Y HA -0.102 4.446 4.550 -0.003 0.000 0.291 285 Y C 1.840 177.550 175.900 -0.316 0.000 1.137 285 Y CA 0.999 58.943 58.100 -0.260 0.000 1.181 285 Y CB -1.535 36.700 38.460 -0.376 0.000 0.989 285 Y HN -0.257 nan 8.280 nan 0.000 0.527 286 F N 0.922 120.811 119.950 -0.101 0.000 2.502 286 F HA -0.070 4.455 4.527 -0.002 0.000 0.298 286 F C 1.963 177.653 175.800 -0.183 0.000 1.111 286 F CA 0.358 58.302 58.000 -0.093 0.000 1.445 286 F CB -0.742 38.196 39.000 -0.105 0.000 1.081 286 F HN 0.130 nan 8.300 nan 0.000 0.558 287 Q N -0.274 119.365 119.800 -0.268 0.000 2.062 287 Q HA -0.147 4.192 4.340 -0.003 0.000 0.196 287 Q C 2.263 178.226 176.000 -0.061 0.000 0.967 287 Q CA 1.209 56.798 55.803 -0.357 0.000 0.832 287 Q CB -0.543 27.508 28.738 -1.145 0.000 0.899 287 Q HN 0.435 nan 8.270 nan 0.000 0.442 288 Q N 0.242 120.047 119.800 0.009 0.000 2.077 288 Q HA -0.249 4.089 4.340 -0.003 0.000 0.206 288 Q C 1.909 177.989 176.000 0.132 0.000 0.989 288 Q CA 1.751 57.663 55.803 0.181 0.000 0.853 288 Q CB -0.245 28.621 28.738 0.214 0.000 0.907 288 Q HN 0.411 nan 8.270 nan 0.000 0.418 289 A N 0.427 123.313 122.820 0.110 0.000 1.883 289 A HA -0.149 4.170 4.320 -0.003 0.000 0.217 289 A C 2.314 179.913 177.584 0.025 0.000 1.186 289 A CA 1.776 53.867 52.037 0.090 0.000 0.624 289 A CB -1.486 17.601 19.000 0.145 0.000 0.822 289 A HN 0.627 nan 8.150 nan 0.000 0.444 290 G N -0.450 108.362 108.800 0.019 0.000 2.462 290 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.220 290 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.220 290 G C 1.306 176.146 174.900 -0.099 0.000 1.121 290 G CA 1.053 46.125 45.100 -0.046 0.000 0.758 290 G HN 0.727 nan 8.290 nan 0.000 0.559 291 N N 0.445 119.172 118.700 0.046 0.000 2.520 291 N HA -0.012 4.727 4.740 -0.003 0.000 0.185 291 N C 2.284 177.699 175.510 -0.158 0.000 1.068 291 N CA 0.294 53.379 53.050 0.059 0.000 0.911 291 N CB -0.057 38.604 38.487 0.291 0.000 0.961 291 N HN 0.333 nan 8.380 nan 0.000 0.446 292 G N 1.669 110.382 108.800 -0.146 0.000 2.469 292 G HA2 -0.230 3.729 3.960 -0.003 0.000 0.220 292 G HA3 -0.230 3.729 3.960 -0.003 0.000 0.220 292 G C 1.368 176.066 174.900 -0.337 0.000 1.136 292 G CA 0.505 45.485 45.100 -0.200 0.000 0.759 292 G HN 0.167 nan 8.290 nan 0.000 0.562 293 I N 0.456 120.742 120.570 -0.473 0.000 2.142 293 I HA -0.083 4.086 4.170 -0.003 0.000 0.240 293 I C 2.581 178.359 176.117 -0.566 0.000 1.078 293 I CA 1.026 61.982 61.300 -0.572 0.000 1.343 293 I CB -1.365 36.158 38.000 -0.795 0.000 1.046 293 I HN 0.097 nan 8.210 nan 0.000 0.405 294 F N 1.293 121.092 119.950 -0.252 0.000 2.128 294 F HA -0.019 4.506 4.527 -0.003 0.000 0.295 294 F C 2.696 178.290 175.800 -0.345 0.000 1.100 294 F CA 1.024 58.837 58.000 -0.313 0.000 1.260 294 F CB -1.514 37.193 39.000 -0.489 0.000 1.009 294 F HN 0.001 nan 8.300 nan 0.000 0.476 295 A N 0.031 122.673 122.820 -0.298 0.000 1.877 295 A HA -0.204 4.114 4.320 -0.003 0.000 0.216 295 A C 2.260 179.750 177.584 -0.156 0.000 1.186 295 A CA 1.841 53.758 52.037 -0.200 0.000 0.620 295 A CB -0.662 18.236 19.000 -0.171 0.000 0.822 295 A HN 0.206 nan 8.150 nan 0.000 0.443 296 R N 0.133 120.481 120.500 -0.254 0.000 2.075 296 R HA -0.132 4.207 4.340 -0.003 0.000 0.232 296 R C 2.504 178.708 176.300 -0.160 0.000 1.126 296 R CA 1.901 57.792 56.100 -0.348 0.000 0.963 296 R CB -0.468 29.464 30.300 -0.614 0.000 0.858 296 R HN 0.871 nan 8.270 nan 0.000 0.435 297 Q N -1.425 118.308 119.800 -0.112 0.000 2.378 297 Q HA 0.099 4.437 4.340 -0.003 0.000 0.205 297 Q C 1.691 177.708 176.000 0.029 0.000 0.954 297 Q CA 1.147 56.941 55.803 -0.016 0.000 0.901 297 Q CB -0.026 28.706 28.738 -0.011 0.000 0.981 297 Q HN 0.238 nan 8.270 nan 0.000 0.483 298 A N 1.230 124.065 122.820 0.026 0.000 1.968 298 A HA -0.071 4.247 4.320 -0.003 0.000 0.217 298 A C 2.017 179.640 177.584 0.065 0.000 1.169 298 A CA 0.926 52.996 52.037 0.054 0.000 0.638 298 A CB -0.386 18.649 19.000 0.058 0.000 0.812 298 A HN 0.395 nan 8.150 nan 0.000 0.446 299 L N -0.266 120.993 121.223 0.060 0.000 2.044 299 L HA -0.016 4.323 4.340 -0.003 0.000 0.205 299 L C 2.283 179.219 176.870 0.110 0.000 1.075 299 L CA 1.471 56.366 54.840 0.092 0.000 0.747 299 L CB -0.422 41.701 42.059 0.108 0.000 0.903 299 L HN 0.389 nan 8.230 nan 0.000 0.435 300 L N -0.499 120.798 121.223 0.124 0.000 1.989 300 L HA -0.235 4.103 4.340 -0.003 0.000 0.211 300 L C 2.740 179.665 176.870 0.092 0.000 1.071 300 L CA 1.365 56.277 54.840 0.120 0.000 0.749 300 L CB -1.188 40.948 42.059 0.128 0.000 0.890 300 L HN 0.379 nan 8.230 nan 0.000 0.431 301 A N 0.336 123.207 122.820 0.085 0.000 1.873 301 A HA -0.229 4.089 4.320 -0.003 0.000 0.218 301 A C 2.271 179.919 177.584 0.106 0.000 1.193 301 A CA 1.961 54.048 52.037 0.084 0.000 0.629 301 A CB -0.914 18.130 19.000 0.073 0.000 0.826 301 A HN 0.373 nan 8.150 nan 0.000 0.447 302 L N -0.662 120.625 121.223 0.106 0.000 2.056 302 L HA -0.136 4.202 4.340 -0.003 0.000 0.207 302 L C 2.454 179.419 176.870 0.159 0.000 1.078 302 L CA 1.035 55.949 54.840 0.124 0.000 0.749 302 L CB -0.447 41.673 42.059 0.102 0.000 0.901 302 L HN 0.256 nan 8.230 nan 0.000 0.433 303 V N -0.153 119.824 119.914 0.105 0.000 2.759 303 V HA -0.197 3.922 4.120 -0.003 0.000 0.256 303 V C 1.800 177.891 176.094 -0.006 0.000 1.080 303 V CA 1.300 63.622 62.300 0.037 0.000 1.101 303 V CB -0.252 31.579 31.823 0.013 0.000 0.698 303 V HN 0.401 nan 8.190 nan 0.000 0.477 304 L N -1.242 120.039 121.223 0.096 0.000 2.858 304 L HA 0.377 4.715 4.340 -0.003 0.000 0.251 304 L C 0.188 177.242 176.870 0.307 0.000 1.149 304 L CA 0.046 54.952 54.840 0.111 0.000 0.955 304 L CB 0.194 42.291 42.059 0.064 0.000 1.289 304 L HN 0.233 nan 8.230 nan 0.000 0.542 305 N N 0.526 119.424 118.700 0.329 0.000 2.354 305 N HA 0.300 5.039 4.740 -0.003 0.000 0.287 305 N C 0.523 176.068 175.510 0.059 0.000 1.016 305 N CA -0.351 52.822 53.050 0.204 0.000 0.871 305 N CB 2.133 40.681 38.487 0.102 0.000 1.299 305 N HN 0.040 nan 8.380 nan 0.000 0.482 306 R N 0.418 120.697 120.500 -0.368 0.000 2.070 306 R HA -0.015 4.323 4.340 -0.003 0.000 0.233 306 R C -0.296 175.863 176.300 -0.235 0.000 1.137 306 R CA 0.700 56.399 56.100 -0.669 0.000 0.945 306 R CB -0.063 29.825 30.300 -0.686 0.000 0.845 306 R HN 0.485 nan 8.270 nan 0.000 0.430 307 D N 2.356 122.673 120.400 -0.138 0.000 2.356 307 D HA -0.009 4.629 4.640 -0.003 0.000 0.272 307 D C -0.073 176.215 176.300 -0.019 0.000 1.337 307 D CA 0.377 54.340 54.000 -0.062 0.000 0.970 307 D CB 0.245 41.022 40.800 -0.038 0.000 1.092 307 D HN 0.101 nan 8.370 nan 0.000 0.516 308 L N 3.134 124.351 121.223 -0.010 0.000 2.601 308 L HA -0.089 4.250 4.340 -0.003 0.000 0.277 308 L C -0.020 176.862 176.870 0.021 0.000 1.219 308 L CA -0.179 54.670 54.840 0.016 0.000 0.915 308 L CB 0.580 42.649 42.059 0.017 0.000 1.160 308 L HN 0.070 nan 8.230 nan 0.000 0.494 309 V N 7.893 127.826 119.914 0.033 0.000 2.377 309 V HA 0.023 4.142 4.120 -0.003 0.000 0.254 309 V C 0.837 176.950 176.094 0.032 0.000 1.060 309 V CA -0.081 62.239 62.300 0.033 0.000 1.068 309 V CB -0.731 31.117 31.823 0.041 0.000 1.113 309 V HN 0.718 nan 8.190 nan 0.000 0.484 310 L N 0.000 121.237 121.223 0.024 0.000 2.949 310 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 310 L CA 0.000 54.852 54.840 0.020 0.000 0.813 310 L CB 0.000 42.071 42.059 0.019 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502