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 3gwe_1_B DATA FIRST_RESID 8 DATA SEQUENCE PRAAIADIAG HLPEQVLTND VLAQLYPDWP AEKILAKTGI RERRIAAPRE DATA SEQUENCE TAADLAYEAA RKLFAQGAVG ADQVDFVILC TQAPDYVLPT SACMLQHRLG DATA SEQUENCE IPTHAGALDV NLGCSGYVYG LSLAKGLVET GAARCVLLLT ADTYSKYLHP DATA SEQUENCE LDKSVRTLFG DGASATAVIA EHGELERIGP FVFGTDGRGA PNLIVKAGLF DATA SEQUENCE REPKSADSAR EHEDASGNVR TDEHLYMNGA EVMAFSLAEV PRAADRLLAL DATA SEQUENCE AGEPRENIDC FVLHQANRFM LDALRKKMKI PEHKFPVLME HCGNTVSSTL DATA SEQUENCE PLALETMRAN GTLARGMRLM LLGFGVGYSW AGCLVNF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.159 177.300 -0.235 0.000 1.155 8 P CA 0.000 62.884 63.100 -0.361 0.000 0.800 8 P CB 0.000 31.579 31.700 -0.201 0.000 0.726 9 R N 1.284 121.621 120.500 -0.272 0.000 2.294 9 R HA 0.769 5.109 4.340 0.001 0.000 0.319 9 R C -0.087 176.146 176.300 -0.113 0.000 0.984 9 R CA -0.617 55.398 56.100 -0.142 0.000 0.861 9 R CB 2.347 32.580 30.300 -0.113 0.000 1.104 9 R HN 0.696 nan 8.270 nan 0.000 0.451 10 A N 2.131 124.913 122.820 -0.063 0.000 2.440 10 A HA 0.572 4.893 4.320 0.001 0.000 0.251 10 A C -0.219 177.348 177.584 -0.028 0.000 1.089 10 A CA -0.077 51.938 52.037 -0.037 0.000 0.779 10 A CB 0.463 19.458 19.000 -0.009 0.000 1.022 10 A HN 0.784 nan 8.150 nan 0.000 0.492 11 A N 2.269 125.072 122.820 -0.029 0.000 2.498 11 A HA 0.670 4.991 4.320 0.001 0.000 0.298 11 A C -0.477 177.097 177.584 -0.016 0.000 1.075 11 A CA -0.625 51.389 52.037 -0.038 0.000 0.714 11 A CB 0.812 19.765 19.000 -0.078 0.000 1.299 11 A HN 0.753 nan 8.150 nan 0.000 0.407 12 I N 2.391 122.960 120.570 -0.003 0.000 2.406 12 I HA 0.195 4.366 4.170 0.001 0.000 0.293 12 I C 1.394 177.493 176.117 -0.031 0.000 1.101 12 I CA 0.028 61.367 61.300 0.065 0.000 1.334 12 I CB 1.195 39.344 38.000 0.249 0.000 1.421 12 I HN 0.815 nan 8.210 nan 0.000 0.513 13 A N 4.654 127.481 122.820 0.011 0.000 1.935 13 A HA 0.012 4.333 4.320 0.001 0.000 0.214 13 A C 0.602 178.204 177.584 0.030 0.000 1.178 13 A CA 1.169 53.196 52.037 -0.016 0.000 0.640 13 A CB 0.055 19.066 19.000 0.018 0.000 0.825 13 A HN 0.700 nan 8.150 nan 0.000 0.447 14 D N -2.675 117.790 120.400 0.109 0.000 2.720 14 D HA 0.509 5.150 4.640 0.001 0.000 0.239 14 D C -1.683 174.714 176.300 0.162 0.000 1.218 14 D CA -0.337 53.749 54.000 0.144 0.000 0.748 14 D CB 0.926 41.790 40.800 0.107 0.000 1.387 14 D HN 0.080 nan 8.370 nan 0.000 0.438 15 I N 0.804 121.464 120.570 0.150 0.000 2.730 15 I HA 0.821 4.992 4.170 0.001 0.000 0.298 15 I C -0.648 175.505 176.117 0.061 0.000 1.089 15 I CA -0.923 60.446 61.300 0.115 0.000 1.041 15 I CB 2.121 40.188 38.000 0.112 0.000 1.235 15 I HN 0.469 nan 8.210 nan 0.000 0.423 16 A N 3.199 126.036 122.820 0.029 0.000 2.455 16 A HA 0.875 5.196 4.320 0.001 0.000 0.300 16 A C -0.590 176.991 177.584 -0.006 0.000 1.040 16 A CA -0.502 51.536 52.037 0.001 0.000 0.697 16 A CB 1.700 20.683 19.000 -0.027 0.000 1.265 16 A HN 0.835 nan 8.150 nan 0.000 0.407 17 G N -0.292 108.509 108.800 0.001 0.000 2.489 17 G HA2 0.606 4.567 3.960 0.001 0.000 0.327 17 G HA3 0.606 4.567 3.960 0.001 0.000 0.327 17 G C -1.200 173.741 174.900 0.068 0.000 1.189 17 G CA -0.464 44.642 45.100 0.011 0.000 0.962 17 G HN 1.157 nan 8.290 nan 0.000 0.486 18 H N -0.353 118.693 119.070 -0.040 0.000 2.966 18 H HA 0.567 5.124 4.556 0.001 0.000 0.347 18 H C -1.212 174.105 175.328 -0.018 0.000 1.048 18 H CA -0.621 55.408 56.048 -0.031 0.000 1.295 18 H CB 1.277 31.017 29.762 -0.035 0.000 1.744 18 H HN 0.370 nan 8.280 nan 0.000 0.513 19 L N 6.836 127.701 121.223 -0.597 0.000 2.346 19 L HA 0.546 4.886 4.340 0.001 0.000 0.274 19 L C -2.089 174.391 176.870 -0.648 0.000 1.007 19 L CA -2.083 52.491 54.840 -0.444 0.000 0.818 19 L CB 2.120 44.048 42.059 -0.218 0.000 1.284 19 L HN 0.567 nan 8.230 nan 0.000 0.424 20 P HA 0.064 nan 4.420 nan 0.000 0.275 20 P C 0.034 177.274 177.300 -0.101 0.000 1.266 20 P CA -0.291 62.720 63.100 -0.148 0.000 0.793 20 P CB 1.243 32.925 31.700 -0.030 0.000 1.074 21 E N -0.408 119.773 120.200 -0.033 0.000 2.033 21 E HA -0.120 4.231 4.350 0.001 0.000 0.189 21 E C 0.852 177.442 176.600 -0.017 0.000 0.979 21 E CA 0.264 56.652 56.400 -0.020 0.000 0.802 21 E CB -0.007 29.697 29.700 0.007 0.000 0.763 21 E HN 0.422 nan 8.360 nan 0.000 0.449 22 Q N 1.262 121.056 119.800 -0.009 0.000 2.286 22 Q HA 0.056 4.397 4.340 0.001 0.000 0.290 22 Q C -1.184 174.813 176.000 -0.006 0.000 1.049 22 Q CA -0.222 55.577 55.803 -0.005 0.000 0.923 22 Q CB 0.894 29.631 28.738 -0.002 0.000 1.183 22 Q HN 0.012 nan 8.270 nan 0.000 0.383 23 V N 5.563 125.476 119.914 -0.002 0.000 2.435 23 V HA 0.275 4.396 4.120 0.001 0.000 0.290 23 V C -0.505 175.593 176.094 0.008 0.000 1.030 23 V CA -0.846 61.456 62.300 0.003 0.000 0.881 23 V CB 1.370 33.196 31.823 0.005 0.000 0.983 23 V HN 0.658 nan 8.190 nan 0.000 0.445 24 L N 6.176 127.408 121.223 0.014 0.000 2.283 24 L HA 0.559 4.899 4.340 0.001 0.000 0.281 24 L C 0.596 177.479 176.870 0.021 0.000 1.033 24 L CA 0.286 55.136 54.840 0.017 0.000 0.848 24 L CB 1.050 43.124 42.059 0.024 0.000 1.226 24 L HN 0.910 nan 8.230 nan 0.000 0.429 25 T N 0.145 114.711 114.554 0.020 0.000 2.874 25 T HA 0.286 4.636 4.350 0.001 0.000 0.281 25 T C 1.093 175.811 174.700 0.030 0.000 0.994 25 T CA -0.647 61.469 62.100 0.026 0.000 1.015 25 T CB 0.746 69.629 68.868 0.025 0.000 1.028 25 T HN 0.488 nan 8.240 nan 0.000 0.523 26 N N 0.957 119.678 118.700 0.036 0.000 2.223 26 N HA -0.097 4.643 4.740 0.001 0.000 0.185 26 N C 1.333 176.876 175.510 0.055 0.000 1.016 26 N CA 0.969 54.048 53.050 0.049 0.000 0.863 26 N CB -0.390 38.127 38.487 0.049 0.000 0.983 26 N HN 0.630 nan 8.380 nan 0.000 0.429 27 D N 0.092 120.517 120.400 0.040 0.000 2.144 27 D HA -0.058 4.583 4.640 0.001 0.000 0.200 27 D C 1.931 178.244 176.300 0.021 0.000 0.978 27 D CA 0.576 54.596 54.000 0.034 0.000 0.833 27 D CB -0.001 40.814 40.800 0.026 0.000 0.961 27 D HN 0.058 nan 8.370 nan 0.000 0.470 28 V N 1.150 121.070 119.914 0.010 0.000 2.453 28 V HA -0.151 3.969 4.120 0.001 0.000 0.247 28 V C 2.622 178.691 176.094 -0.041 0.000 1.048 28 V CA 0.836 63.127 62.300 -0.015 0.000 1.049 28 V CB -0.309 31.504 31.823 -0.015 0.000 0.672 28 V HN 0.153 nan 8.190 nan 0.000 0.457 29 L N 0.133 121.353 121.223 -0.004 0.000 2.083 29 L HA -0.139 4.202 4.340 0.001 0.000 0.209 29 L C 2.697 179.594 176.870 0.045 0.000 1.083 29 L CA 1.472 56.316 54.840 0.008 0.000 0.752 29 L CB -0.700 41.441 42.059 0.136 0.000 0.899 29 L HN 0.360 nan 8.230 nan 0.000 0.433 30 A N -0.448 122.424 122.820 0.087 0.000 1.933 30 A HA -0.247 4.074 4.320 0.001 0.000 0.218 30 A C 2.202 179.819 177.584 0.056 0.000 1.175 30 A CA 1.462 53.570 52.037 0.119 0.000 0.628 30 A CB -0.422 18.638 19.000 0.101 0.000 0.814 30 A HN 0.460 nan 8.150 nan 0.000 0.444 31 Q N -1.153 118.647 119.800 -0.001 0.000 2.135 31 Q HA -0.163 4.178 4.340 0.001 0.000 0.204 31 Q C 2.001 177.957 176.000 -0.073 0.000 0.981 31 Q CA 1.613 57.400 55.803 -0.026 0.000 0.856 31 Q CB -0.290 28.426 28.738 -0.036 0.000 0.902 31 Q HN 0.650 nan 8.270 nan 0.000 0.425 32 L N -1.263 119.846 121.223 -0.190 0.000 2.375 32 L HA 0.030 4.371 4.340 0.001 0.000 0.215 32 L C -0.396 176.233 176.870 -0.402 0.000 1.108 32 L CA 1.028 55.643 54.840 -0.375 0.000 0.830 32 L CB 0.367 42.062 42.059 -0.608 0.000 0.959 32 L HN 0.001 nan 8.230 nan 0.000 0.457 33 Y N -0.142 120.214 120.300 0.093 0.000 2.646 33 Y HA 0.460 5.011 4.550 0.001 0.000 0.334 33 Y C -1.805 174.185 175.900 0.149 0.000 1.004 33 Y CA -3.121 55.066 58.100 0.145 0.000 1.301 33 Y CB 0.384 38.968 38.460 0.208 0.000 1.093 33 Y HN -0.056 nan 8.280 nan 0.000 0.530 34 P HA -0.214 nan 4.420 nan 0.000 0.216 34 P C 1.433 178.793 177.300 0.100 0.000 1.157 34 P CA 2.742 65.916 63.100 0.123 0.000 0.880 34 P CB 0.189 31.938 31.700 0.082 0.000 0.791 35 D N -2.738 117.718 120.400 0.093 0.000 2.378 35 D HA -0.126 4.515 4.640 0.001 0.000 0.222 35 D C 0.161 176.299 176.300 -0.270 0.000 0.980 35 D CA 0.429 54.370 54.000 -0.097 0.000 0.907 35 D CB -1.036 39.676 40.800 -0.147 0.000 0.899 35 D HN 0.305 nan 8.370 nan 0.000 0.527 36 W N 0.805 122.146 121.300 0.069 0.000 2.433 36 W HA 0.354 5.014 4.660 0.001 0.000 0.288 36 W C -2.494 174.066 176.519 0.068 0.000 0.986 36 W CA -2.166 55.214 57.345 0.058 0.000 1.680 36 W CB 1.486 30.983 29.460 0.061 0.000 1.615 36 W HN -0.055 nan 8.180 nan 0.000 0.416 37 P HA 0.083 nan 4.420 nan 0.000 0.273 37 P C 0.801 178.191 177.300 0.149 0.000 1.250 37 P CA 0.272 63.452 63.100 0.133 0.000 0.793 37 P CB 1.130 32.867 31.700 0.063 0.000 1.011 38 A N 1.043 123.927 122.820 0.107 0.000 1.917 38 A HA -0.264 4.057 4.320 0.001 0.000 0.219 38 A C 2.344 179.981 177.584 0.088 0.000 1.182 38 A CA 2.727 54.819 52.037 0.092 0.000 0.633 38 A CB -1.949 17.088 19.000 0.063 0.000 0.819 38 A HN 0.630 nan 8.150 nan 0.000 0.448 39 E N -0.893 119.350 120.200 0.073 0.000 2.150 39 E HA -0.091 4.259 4.350 0.001 0.000 0.193 39 E C 2.166 178.816 176.600 0.082 0.000 0.985 39 E CA 2.357 58.794 56.400 0.061 0.000 0.814 39 E CB -1.137 28.587 29.700 0.040 0.000 0.752 39 E HN 0.900 nan 8.360 nan 0.000 0.466 40 K N 0.495 120.962 120.400 0.112 0.000 2.062 40 K HA 0.209 4.530 4.320 0.001 0.000 0.205 40 K C 2.276 179.043 176.600 0.278 0.000 1.051 40 K CA 1.107 57.491 56.287 0.162 0.000 0.941 40 K CB -0.603 31.966 32.500 0.115 0.000 0.719 40 K HN 0.495 nan 8.250 nan 0.000 0.440 41 I N 0.166 120.903 120.570 0.278 0.000 2.179 41 I HA -0.204 3.967 4.170 0.001 0.000 0.242 41 I C 2.548 178.713 176.117 0.080 0.000 1.088 41 I CA 1.075 62.477 61.300 0.170 0.000 1.357 41 I CB -0.102 37.960 38.000 0.103 0.000 1.051 41 I HN 0.276 nan 8.210 nan 0.000 0.409 42 L N 1.006 122.273 121.223 0.073 0.000 2.083 42 L HA -0.133 4.208 4.340 0.001 0.000 0.209 42 L C 2.552 179.454 176.870 0.053 0.000 1.083 42 L CA 2.010 56.874 54.840 0.040 0.000 0.752 42 L CB -0.715 41.364 42.059 0.033 0.000 0.899 42 L HN 0.195 nan 8.230 nan 0.000 0.433 43 A N -0.326 122.542 122.820 0.079 0.000 1.877 43 A HA -0.203 4.117 4.320 0.001 0.000 0.216 43 A C 2.555 180.206 177.584 0.112 0.000 1.186 43 A CA 2.661 54.750 52.037 0.087 0.000 0.620 43 A CB -0.970 18.081 19.000 0.086 0.000 0.822 43 A HN 0.424 nan 8.150 nan 0.000 0.443 44 K N -0.901 119.571 120.400 0.120 0.000 2.062 44 K HA -0.043 4.278 4.320 0.001 0.000 0.205 44 K C 2.084 178.722 176.600 0.063 0.000 1.051 44 K CA 2.252 58.591 56.287 0.087 0.000 0.941 44 K CB -1.315 31.244 32.500 0.099 0.000 0.719 44 K HN 0.863 nan 8.250 nan 0.000 0.440 45 T N -5.562 109.006 114.554 0.025 0.000 2.969 45 T HA 0.360 4.710 4.350 0.001 0.000 0.250 45 T C 1.835 176.533 174.700 -0.004 0.000 1.021 45 T CA 1.248 63.340 62.100 -0.013 0.000 1.003 45 T CB 0.411 69.225 68.868 -0.089 0.000 1.040 45 T HN 1.379 nan 8.240 nan 0.000 0.492 46 G N 1.699 110.502 108.800 0.004 0.000 2.168 46 G HA2 -0.215 3.746 3.960 0.001 0.000 0.263 46 G HA3 -0.215 3.746 3.960 0.001 0.000 0.263 46 G C -0.013 174.851 174.900 -0.060 0.000 0.977 46 G CA 0.367 45.456 45.100 -0.019 0.000 0.659 46 G HN 0.684 nan 8.290 nan 0.000 0.533 47 I N -0.105 120.428 120.570 -0.062 0.000 2.321 47 I HA 0.408 4.579 4.170 0.001 0.000 0.291 47 I C 1.365 177.444 176.117 -0.063 0.000 0.998 47 I CA -0.772 60.479 61.300 -0.082 0.000 1.227 47 I CB 1.526 39.476 38.000 -0.084 0.000 1.368 47 I HN 0.104 nan 8.210 nan 0.000 0.466 48 R N 4.722 125.171 120.500 -0.086 0.000 2.105 48 R HA 0.107 4.448 4.340 0.001 0.000 0.214 48 R C 0.100 176.403 176.300 0.006 0.000 1.091 48 R CA 0.816 56.893 56.100 -0.038 0.000 1.007 48 R CB 0.515 30.780 30.300 -0.058 0.000 0.912 48 R HN 0.756 nan 8.270 nan 0.000 0.450 49 E N -0.134 120.073 120.200 0.011 0.000 2.433 49 E HA 0.349 4.700 4.350 0.001 0.000 0.278 49 E C -1.370 175.241 176.600 0.019 0.000 0.976 49 E CA -0.991 55.427 56.400 0.030 0.000 0.793 49 E CB 1.721 31.457 29.700 0.060 0.000 1.311 49 E HN -0.039 nan 8.360 nan 0.000 0.460 50 R N 0.265 120.776 120.500 0.019 0.000 2.807 50 R HA 0.563 4.904 4.340 0.001 0.000 0.276 50 R C -0.465 175.843 176.300 0.014 0.000 0.979 50 R CA -0.963 55.147 56.100 0.017 0.000 0.928 50 R CB 1.331 31.647 30.300 0.026 0.000 1.191 50 R HN 0.284 nan 8.270 nan 0.000 0.471 51 R N 1.627 122.129 120.500 0.004 0.000 2.428 51 R HA 0.480 4.820 4.340 0.001 0.000 0.294 51 R C -0.328 175.970 176.300 -0.003 0.000 1.000 51 R CA -0.644 55.449 56.100 -0.011 0.000 0.960 51 R CB 0.854 31.128 30.300 -0.044 0.000 1.076 51 R HN 0.490 nan 8.270 nan 0.000 0.475 52 I N 1.553 122.121 120.570 -0.004 0.000 2.465 52 I HA 0.305 4.475 4.170 0.001 0.000 0.291 52 I C 0.433 176.548 176.117 -0.004 0.000 1.014 52 I CA -1.261 60.040 61.300 0.002 0.000 1.093 52 I CB 1.457 39.461 38.000 0.006 0.000 1.267 52 I HN 0.576 nan 8.210 nan 0.000 0.431 53 A N 4.797 127.614 122.820 -0.004 0.000 2.498 53 A HA 0.559 4.880 4.320 0.001 0.000 0.239 53 A C 0.745 178.328 177.584 -0.001 0.000 1.068 53 A CA -0.068 51.971 52.037 0.003 0.000 0.766 53 A CB 0.164 19.163 19.000 -0.001 0.000 1.003 53 A HN 0.928 nan 8.150 nan 0.000 0.497 54 A N 3.852 126.677 122.820 0.008 0.000 2.492 54 A HA 0.415 4.736 4.320 0.001 0.000 0.236 54 A C -1.025 176.555 177.584 -0.006 0.000 1.078 54 A CA -0.402 51.638 52.037 0.004 0.000 0.773 54 A CB -0.529 18.478 19.000 0.011 0.000 1.023 54 A HN 0.649 nan 8.150 nan 0.000 0.504 55 P HA -0.139 nan 4.420 nan 0.000 0.216 55 P C 0.816 178.103 177.300 -0.021 0.000 1.153 55 P CA 1.359 64.449 63.100 -0.016 0.000 0.858 55 P CB 0.139 31.832 31.700 -0.012 0.000 0.789 56 R N -0.559 119.931 120.500 -0.018 0.000 2.586 56 R HA 0.191 4.532 4.340 0.001 0.000 0.336 56 R C 0.333 176.618 176.300 -0.025 0.000 1.060 56 R CA -0.077 56.008 56.100 -0.024 0.000 1.079 56 R CB -0.144 30.144 30.300 -0.020 0.000 1.317 56 R HN 0.378 nan 8.270 nan 0.000 0.568 57 E N 2.135 122.325 120.200 -0.016 0.000 2.194 57 E HA 0.079 4.430 4.350 0.001 0.000 0.284 57 E C -0.241 176.350 176.600 -0.015 0.000 1.035 57 E CA -0.171 56.224 56.400 -0.007 0.000 0.836 57 E CB 0.902 30.611 29.700 0.016 0.000 1.070 57 E HN 0.098 nan 8.360 nan 0.000 0.401 58 T N 0.966 115.507 114.554 -0.022 0.000 2.897 58 T HA 0.502 4.853 4.350 0.001 0.000 0.278 58 T C 1.226 175.927 174.700 0.002 0.000 0.981 58 T CA -0.155 61.928 62.100 -0.028 0.000 0.973 58 T CB 1.544 70.375 68.868 -0.062 0.000 1.092 58 T HN 0.431 nan 8.240 nan 0.000 0.543 59 A N 0.678 123.502 122.820 0.007 0.000 1.902 59 A HA 0.170 4.491 4.320 0.001 0.000 0.217 59 A C 2.657 180.268 177.584 0.044 0.000 1.181 59 A CA 1.990 54.048 52.037 0.034 0.000 0.623 59 A CB -1.643 17.384 19.000 0.046 0.000 0.818 59 A HN 1.288 nan 8.150 nan 0.000 0.443 60 A N 0.111 122.947 122.820 0.027 0.000 1.940 60 A HA -0.232 4.089 4.320 0.001 0.000 0.219 60 A C 1.746 179.365 177.584 0.058 0.000 1.176 60 A CA 1.973 54.034 52.037 0.039 0.000 0.631 60 A CB -0.626 18.382 19.000 0.014 0.000 0.814 60 A HN 0.504 nan 8.150 nan 0.000 0.446 61 D N 0.087 120.507 120.400 0.033 0.000 2.117 61 D HA -0.116 4.525 4.640 0.001 0.000 0.197 61 D C 1.940 178.298 176.300 0.095 0.000 0.987 61 D CA 1.114 55.143 54.000 0.048 0.000 0.829 61 D CB -0.342 40.464 40.800 0.011 0.000 0.961 61 D HN 0.494 nan 8.370 nan 0.000 0.460 62 L N 0.626 121.909 121.223 0.100 0.000 2.093 62 L HA -0.091 4.249 4.340 0.001 0.000 0.208 62 L C 2.561 179.487 176.870 0.093 0.000 1.085 62 L CA 0.945 55.883 54.840 0.163 0.000 0.755 62 L CB -0.408 41.762 42.059 0.185 0.000 0.904 62 L HN -0.034 nan 8.230 nan 0.000 0.435 63 A N -0.469 122.397 122.820 0.077 0.000 1.898 63 A HA -0.277 4.044 4.320 0.001 0.000 0.216 63 A C 2.207 179.792 177.584 0.001 0.000 1.181 63 A CA 1.409 53.473 52.037 0.045 0.000 0.620 63 A CB -0.864 18.174 19.000 0.063 0.000 0.819 63 A HN 0.475 nan 8.150 nan 0.000 0.442 64 Y N 0.960 121.213 120.300 -0.079 0.000 2.114 64 Y HA -0.246 4.305 4.550 0.001 0.000 0.282 64 Y C 2.291 178.080 175.900 -0.185 0.000 1.165 64 Y CA 2.325 60.359 58.100 -0.110 0.000 1.148 64 Y CB -0.102 38.312 38.460 -0.077 0.000 0.972 64 Y HN 0.324 nan 8.280 nan 0.000 0.504 65 E N 0.479 120.519 120.200 -0.268 0.000 2.077 65 E HA -0.199 4.151 4.350 0.001 0.000 0.193 65 E C 2.443 178.787 176.600 -0.427 0.000 0.989 65 E CA 1.107 57.199 56.400 -0.515 0.000 0.800 65 E CB -0.762 28.341 29.700 -0.995 0.000 0.746 65 E HN 0.610 nan 8.360 nan 0.000 0.452 66 A N 1.644 124.311 122.820 -0.255 0.000 1.883 66 A HA -0.133 4.188 4.320 0.001 0.000 0.217 66 A C 2.457 179.869 177.584 -0.286 0.000 1.186 66 A CA 2.327 54.274 52.037 -0.149 0.000 0.624 66 A CB -0.698 18.275 19.000 -0.045 0.000 0.822 66 A HN 0.279 nan 8.150 nan 0.000 0.444 67 A N -0.556 122.019 122.820 -0.409 0.000 1.902 67 A HA -0.170 4.151 4.320 0.001 0.000 0.217 67 A C 2.242 179.215 177.584 -1.019 0.000 1.181 67 A CA 1.489 53.077 52.037 -0.748 0.000 0.623 67 A CB -0.507 18.078 19.000 -0.693 0.000 0.818 67 A HN 0.440 nan 8.150 nan 0.000 0.443 68 R N -0.204 119.852 120.500 -0.740 0.000 2.091 68 R HA -0.176 4.164 4.340 0.001 0.000 0.238 68 R C 2.282 178.410 176.300 -0.286 0.000 1.136 68 R CA 1.836 57.636 56.100 -0.500 0.000 0.959 68 R CB -0.534 29.443 30.300 -0.538 0.000 0.856 68 R HN 0.725 nan 8.270 nan 0.000 0.437 69 K N 0.722 120.965 120.400 -0.261 0.000 2.057 69 K HA -0.144 4.177 4.320 0.001 0.000 0.206 69 K C 2.159 178.701 176.600 -0.096 0.000 1.050 69 K CA 0.941 57.150 56.287 -0.130 0.000 0.935 69 K CB -0.210 32.238 32.500 -0.087 0.000 0.715 69 K HN -0.013 nan 8.250 nan 0.000 0.439 70 L N 0.755 121.875 121.223 -0.171 0.000 2.012 70 L HA -0.145 4.195 4.340 0.001 0.000 0.210 70 L C 1.823 178.739 176.870 0.077 0.000 1.073 70 L CA 1.731 56.522 54.840 -0.081 0.000 0.748 70 L CB -0.571 41.392 42.059 -0.159 0.000 0.891 70 L HN 0.157 nan 8.230 nan 0.000 0.431 71 F N -0.214 119.716 119.950 -0.033 0.000 2.546 71 F HA 0.033 4.561 4.527 0.001 0.000 0.298 71 F C 2.381 178.167 175.800 -0.023 0.000 1.120 71 F CA 0.417 58.400 58.000 -0.029 0.000 1.456 71 F CB -1.649 37.323 39.000 -0.047 0.000 1.088 71 F HN 0.234 nan 8.300 nan 0.000 0.572 72 A N -0.836 122.066 122.820 0.137 0.000 2.132 72 A HA -0.038 4.283 4.320 0.001 0.000 0.213 72 A C 2.050 179.671 177.584 0.062 0.000 1.154 72 A CA 0.344 52.427 52.037 0.076 0.000 0.753 72 A CB -0.373 18.651 19.000 0.040 0.000 0.826 72 A HN 0.360 nan 8.150 nan 0.000 0.469 73 Q N -1.360 118.483 119.800 0.071 0.000 2.331 73 Q HA 0.199 4.540 4.340 0.001 0.000 0.203 73 Q C 0.995 177.027 176.000 0.054 0.000 0.944 73 Q CA 0.575 56.411 55.803 0.056 0.000 0.892 73 Q CB 0.157 28.930 28.738 0.058 0.000 0.983 73 Q HN 0.838 nan 8.270 nan 0.000 0.482 74 G N -0.346 108.490 108.800 0.061 0.000 2.151 74 G HA2 -0.152 3.808 3.960 0.001 0.000 0.156 74 G HA3 -0.152 3.808 3.960 0.001 0.000 0.156 74 G C 0.321 175.247 174.900 0.043 0.000 1.017 74 G CA 0.095 45.221 45.100 0.044 0.000 0.686 74 G HN 0.403 nan 8.290 nan 0.000 0.503 75 A N -1.637 121.218 122.820 0.059 0.000 2.242 75 A HA 0.808 5.128 4.320 0.001 0.000 0.205 75 A C 0.603 178.223 177.584 0.059 0.000 1.353 75 A CA 1.281 53.350 52.037 0.052 0.000 1.005 75 A CB 1.101 20.134 19.000 0.056 0.000 1.127 75 A HN 1.859 nan 8.150 nan 0.000 0.498 76 V N -0.987 118.979 119.914 0.087 0.000 3.077 76 V HA 0.691 4.812 4.120 0.001 0.000 0.299 76 V C -0.495 175.622 176.094 0.039 0.000 1.276 76 V CA 0.281 62.627 62.300 0.077 0.000 0.993 76 V CB 1.801 33.715 31.823 0.151 0.000 1.076 76 V HN 0.846 nan 8.190 nan 0.000 0.434 77 G N 2.210 110.882 108.800 -0.213 0.000 2.818 77 G HA2 0.702 4.662 3.960 0.001 0.000 0.286 77 G HA3 0.702 4.662 3.960 0.001 0.000 0.286 77 G C 0.776 175.027 174.900 -1.080 0.000 1.364 77 G CA 0.032 44.727 45.100 -0.674 0.000 0.938 77 G HN 1.521 nan 8.290 nan 0.000 0.490 78 A N -0.157 121.816 122.820 -1.412 0.000 1.892 78 A HA -0.089 4.232 4.320 0.001 0.000 0.218 78 A C 1.821 179.191 177.584 -0.355 0.000 1.188 78 A CA 2.460 53.996 52.037 -0.835 0.000 0.631 78 A CB -0.522 18.228 19.000 -0.417 0.000 0.822 78 A HN 0.512 nan 8.150 nan 0.000 0.447 79 D N -0.924 119.312 120.400 -0.273 0.000 2.264 79 D HA -0.078 4.562 4.640 0.001 0.000 0.208 79 D C 1.906 178.144 176.300 -0.104 0.000 0.966 79 D CA 1.240 55.154 54.000 -0.144 0.000 0.864 79 D CB -0.186 40.546 40.800 -0.113 0.000 0.933 79 D HN 0.536 nan 8.370 nan 0.000 0.499 80 Q N -0.257 119.466 119.800 -0.127 0.000 2.398 80 Q HA 0.095 4.435 4.340 0.001 0.000 0.204 80 Q C 0.310 176.301 176.000 -0.015 0.000 0.932 80 Q CA 0.022 55.789 55.803 -0.059 0.000 0.916 80 Q CB 0.565 29.270 28.738 -0.057 0.000 1.024 80 Q HN 0.034 nan 8.270 nan 0.000 0.504 81 V N 3.188 123.086 119.914 -0.026 0.000 2.485 81 V HA -0.012 4.109 4.120 0.001 0.000 0.287 81 V C 0.234 176.371 176.094 0.072 0.000 1.022 81 V CA 0.596 62.931 62.300 0.057 0.000 1.067 81 V CB 0.739 32.622 31.823 0.100 0.000 0.967 81 V HN 0.419 nan 8.190 nan 0.000 0.479 82 D N 2.577 123.047 120.400 0.117 0.000 2.469 82 D HA 0.203 4.844 4.640 0.001 0.000 0.215 82 D C -0.402 176.029 176.300 0.218 0.000 1.154 82 D CA -0.104 53.977 54.000 0.135 0.000 0.832 82 D CB 0.293 41.170 40.800 0.129 0.000 1.008 82 D HN 0.332 nan 8.370 nan 0.000 0.506 83 F N 0.359 120.344 119.950 0.059 0.000 2.639 83 F HA 0.408 4.936 4.527 0.001 0.000 0.320 83 F C -1.709 174.133 175.800 0.070 0.000 1.128 83 F CA -0.961 57.074 58.000 0.058 0.000 1.037 83 F CB 1.852 40.878 39.000 0.043 0.000 1.288 83 F HN -0.278 nan 8.300 nan 0.000 0.463 84 V N 6.547 126.520 119.914 0.098 0.000 2.448 84 V HA 0.523 4.644 4.120 0.001 0.000 0.295 84 V C -0.280 175.944 176.094 0.216 0.000 1.025 84 V CA -0.609 61.785 62.300 0.157 0.000 0.859 84 V CB 1.800 33.668 31.823 0.075 0.000 0.988 84 V HN 0.523 nan 8.190 nan 0.000 0.431 85 I N 5.674 126.391 120.570 0.244 0.000 2.410 85 I HA 0.393 4.564 4.170 0.001 0.000 0.286 85 I C -0.882 175.323 176.117 0.147 0.000 1.009 85 I CA -0.632 60.794 61.300 0.209 0.000 1.111 85 I CB 1.835 39.955 38.000 0.201 0.000 1.262 85 I HN 0.416 nan 8.210 nan 0.000 0.443 86 L N 7.852 129.147 121.223 0.120 0.000 2.262 86 L HA 0.440 4.781 4.340 0.001 0.000 0.288 86 L C -0.512 176.418 176.870 0.100 0.000 1.035 86 L CA -0.092 54.811 54.840 0.105 0.000 0.820 86 L CB 1.087 43.199 42.059 0.089 0.000 1.204 86 L HN 0.727 nan 8.230 nan 0.000 0.424 87 C N 4.777 124.143 119.300 0.109 0.000 2.281 87 C HA 0.781 5.241 4.460 0.001 0.000 0.336 87 C C 0.318 175.366 174.990 0.097 0.000 1.217 87 C CA 0.072 59.153 59.018 0.104 0.000 1.730 87 C CB -0.801 27.016 27.740 0.129 0.000 2.338 87 C HN 0.972 nan 8.230 nan 0.000 0.521 88 T N 4.166 118.774 114.554 0.090 0.000 2.889 88 T HA 0.374 4.724 4.350 0.001 0.000 0.315 88 T C -0.483 174.283 174.700 0.111 0.000 1.291 88 T CA -0.289 61.870 62.100 0.099 0.000 1.028 88 T CB 1.706 70.626 68.868 0.087 0.000 1.235 88 T HN 0.722 nan 8.240 nan 0.000 0.491 89 Q N 1.430 121.327 119.800 0.161 0.000 2.165 89 Q HA 0.528 4.868 4.340 0.001 0.000 0.245 89 Q C -0.236 175.893 176.000 0.215 0.000 0.841 89 Q CA -0.361 55.548 55.803 0.177 0.000 1.078 89 Q CB 1.319 30.202 28.738 0.241 0.000 1.169 89 Q HN 0.580 nan 8.270 nan 0.000 0.475 90 A N 1.913 124.831 122.820 0.164 0.000 3.422 90 A HA 0.369 4.690 4.320 0.001 0.000 0.271 90 A C -2.679 174.942 177.584 0.061 0.000 1.104 90 A CA -0.956 51.165 52.037 0.141 0.000 0.899 90 A CB 0.349 19.424 19.000 0.126 0.000 1.309 90 A HN 0.001 nan 8.150 nan 0.000 0.580 91 P HA 0.257 nan 4.420 nan 0.000 0.274 91 P C -0.079 177.187 177.300 -0.057 0.000 1.246 91 P CA -0.022 63.086 63.100 0.013 0.000 0.795 91 P CB 1.053 32.779 31.700 0.042 0.000 1.006 92 D N -0.706 119.612 120.400 -0.137 0.000 2.084 92 D HA -0.071 4.570 4.640 0.001 0.000 0.196 92 D C 0.255 176.231 176.300 -0.539 0.000 0.985 92 D CA 1.985 55.742 54.000 -0.405 0.000 0.826 92 D CB -0.319 40.152 40.800 -0.549 0.000 0.978 92 D HN 0.417 nan 8.370 nan 0.000 0.456 93 Y N -1.511 118.807 120.300 0.030 0.000 2.605 93 Y HA 0.217 4.767 4.550 0.001 0.000 0.343 93 Y C 1.270 177.196 175.900 0.044 0.000 1.036 93 Y CA -1.097 57.022 58.100 0.031 0.000 1.065 93 Y CB 1.360 39.836 38.460 0.027 0.000 1.288 93 Y HN -0.315 nan 8.280 nan 0.000 0.481 94 V N -0.434 119.625 119.914 0.240 0.000 2.515 94 V HA 0.027 4.148 4.120 0.001 0.000 0.250 94 V C 0.063 176.251 176.094 0.157 0.000 1.058 94 V CA 1.417 63.830 62.300 0.189 0.000 1.064 94 V CB -0.996 30.967 31.823 0.233 0.000 0.675 94 V HN 0.597 nan 8.190 nan 0.000 0.461 95 L N -3.590 117.726 121.223 0.155 0.000 2.612 95 L HA 0.824 5.165 4.340 0.001 0.000 0.256 95 L C -3.128 173.749 176.870 0.011 0.000 0.949 95 L CA -1.729 53.164 54.840 0.089 0.000 0.867 95 L CB 1.118 43.197 42.059 0.033 0.000 1.417 95 L HN -0.144 nan 8.230 nan 0.000 0.414 96 P HA 0.215 nan 4.420 nan 0.000 0.274 96 P C -0.465 176.914 177.300 0.131 0.000 1.246 96 P CA -0.073 63.055 63.100 0.047 0.000 0.795 96 P CB 0.468 32.173 31.700 0.010 0.000 1.006 97 T N 1.310 115.916 114.554 0.086 0.000 2.891 97 T HA -0.015 4.336 4.350 0.001 0.000 0.296 97 T C 1.646 176.407 174.700 0.102 0.000 1.025 97 T CA 0.435 62.585 62.100 0.084 0.000 1.149 97 T CB -0.271 68.626 68.868 0.049 0.000 1.007 97 T HN 0.309 nan 8.240 nan 0.000 0.528 98 S N 2.759 118.517 115.700 0.097 0.000 2.383 98 S HA -0.104 4.367 4.470 0.001 0.000 0.227 98 S C 2.491 177.139 174.600 0.079 0.000 1.026 98 S CA 0.875 59.127 58.200 0.087 0.000 0.981 98 S CB -0.362 62.871 63.200 0.056 0.000 0.818 98 S HN 0.859 nan 8.310 nan 0.000 0.472 99 A N 0.454 123.315 122.820 0.070 0.000 1.978 99 A HA -0.168 4.152 4.320 0.001 0.000 0.220 99 A C 2.350 179.968 177.584 0.057 0.000 1.170 99 A CA 1.516 53.591 52.037 0.064 0.000 0.636 99 A CB -1.242 17.789 19.000 0.052 0.000 0.810 99 A HN 0.628 nan 8.150 nan 0.000 0.448 100 C N -0.999 118.331 119.300 0.051 0.000 2.429 100 C HA -0.118 4.343 4.460 0.001 0.000 0.277 100 C C 2.866 177.903 174.990 0.079 0.000 1.262 100 C CA 1.420 60.465 59.018 0.045 0.000 1.733 100 C CB -1.255 26.505 27.740 0.033 0.000 2.010 100 C HN 0.664 nan 8.230 nan 0.000 0.483 101 M N 0.058 119.716 119.600 0.097 0.000 2.254 101 M HA -0.066 4.415 4.480 0.001 0.000 0.265 101 M C 2.022 178.399 176.300 0.128 0.000 1.066 101 M CA 1.490 56.863 55.300 0.121 0.000 1.123 101 M CB -0.418 32.259 32.600 0.128 0.000 1.388 101 M HN 0.347 nan 8.290 nan 0.000 0.425 102 L N 0.135 121.424 121.223 0.111 0.000 2.141 102 L HA -0.206 4.135 4.340 0.001 0.000 0.209 102 L C 2.876 179.835 176.870 0.147 0.000 1.094 102 L CA 0.977 55.896 54.840 0.132 0.000 0.763 102 L CB -0.720 41.416 42.059 0.127 0.000 0.908 102 L HN 0.420 nan 8.230 nan 0.000 0.437 103 Q N 0.351 120.226 119.800 0.124 0.000 2.030 103 Q HA -0.322 4.019 4.340 0.001 0.000 0.204 103 Q C 2.137 178.219 176.000 0.137 0.000 0.986 103 Q CA 2.491 58.364 55.803 0.117 0.000 0.843 103 Q CB -0.323 28.462 28.738 0.078 0.000 0.904 103 Q HN 0.586 nan 8.270 nan 0.000 0.420 104 H N 0.344 119.449 119.070 0.058 0.000 2.326 104 H HA 0.013 4.569 4.556 0.001 0.000 0.301 104 H C 2.238 177.608 175.328 0.070 0.000 1.081 104 H CA 2.180 58.258 56.048 0.049 0.000 1.334 104 H CB -0.126 29.654 29.762 0.029 0.000 1.385 104 H HN 0.215 nan 8.280 nan 0.000 0.504 105 R N -0.071 120.416 120.500 -0.021 0.000 2.127 105 R HA -0.069 4.272 4.340 0.001 0.000 0.238 105 R C 1.779 178.149 176.300 0.117 0.000 1.134 105 R CA 1.501 57.564 56.100 -0.062 0.000 0.975 105 R CB -0.140 30.130 30.300 -0.052 0.000 0.865 105 R HN 0.403 nan 8.270 nan 0.000 0.447 106 L N -0.702 120.638 121.223 0.196 0.000 2.558 106 L HA 0.172 4.512 4.340 0.001 0.000 0.225 106 L C 1.123 178.080 176.870 0.145 0.000 1.128 106 L CA 0.509 55.506 54.840 0.261 0.000 0.868 106 L CB 0.324 42.576 42.059 0.321 0.000 1.006 106 L HN 0.534 nan 8.230 nan 0.000 0.454 107 G N 1.008 109.826 108.800 0.031 0.000 2.153 107 G HA2 -0.293 3.668 3.960 0.001 0.000 0.252 107 G HA3 -0.293 3.668 3.960 0.001 0.000 0.252 107 G C 0.268 175.165 174.900 -0.004 0.000 0.994 107 G CA -0.100 44.994 45.100 -0.011 0.000 0.698 107 G HN 0.294 nan 8.290 nan 0.000 0.521 108 I N 2.285 122.876 120.570 0.035 0.000 2.634 108 I HA 0.222 4.392 4.170 0.001 0.000 0.284 108 I C -1.137 174.988 176.117 0.013 0.000 1.124 108 I CA -1.960 59.353 61.300 0.021 0.000 1.417 108 I CB 0.747 38.793 38.000 0.076 0.000 1.396 108 I HN -0.046 nan 8.210 nan 0.000 0.571 109 P HA 0.017 nan 4.420 nan 0.000 0.272 109 P C 0.543 177.840 177.300 -0.006 0.000 1.223 109 P CA -0.196 62.886 63.100 -0.030 0.000 0.784 109 P CB 0.393 32.064 31.700 -0.048 0.000 0.923 110 T N -2.706 111.826 114.554 -0.037 0.000 3.072 110 T HA -0.103 4.248 4.350 0.001 0.000 0.266 110 T C 1.100 175.894 174.700 0.157 0.000 1.127 110 T CA 1.089 63.207 62.100 0.030 0.000 1.107 110 T CB -1.126 67.754 68.868 0.020 0.000 0.910 110 T HN 0.496 nan 8.240 nan 0.000 0.513 111 H N 0.682 119.750 119.070 -0.003 0.000 2.526 111 H HA 0.589 5.146 4.556 0.001 0.000 0.274 111 H C 1.135 176.457 175.328 -0.010 0.000 0.999 111 H CA -0.577 55.469 56.048 -0.004 0.000 1.157 111 H CB 0.179 29.945 29.762 0.006 0.000 1.407 111 H HN 0.479 nan 8.280 nan 0.000 0.568 112 A N 1.317 124.188 122.820 0.085 0.000 2.371 112 A HA 0.437 4.757 4.320 0.001 0.000 0.257 112 A C 0.979 178.485 177.584 -0.130 0.000 1.089 112 A CA -0.012 52.030 52.037 0.008 0.000 0.794 112 A CB 0.268 19.272 19.000 0.007 0.000 1.029 112 A HN 0.367 nan 8.150 nan 0.000 0.488 113 G N -0.430 108.165 108.800 -0.341 0.000 2.539 113 G HA2 0.635 4.596 3.960 0.001 0.000 0.258 113 G HA3 0.635 4.596 3.960 0.001 0.000 0.258 113 G C -0.140 174.208 174.900 -0.920 0.000 1.202 113 G CA 0.346 44.924 45.100 -0.870 0.000 0.851 113 G HN 1.838 nan 8.290 nan 0.000 0.556 114 A N 0.505 122.912 122.820 -0.688 0.000 2.540 114 A HA 0.720 5.041 4.320 0.001 0.000 0.297 114 A C -0.987 176.491 177.584 -0.176 0.000 1.056 114 A CA -0.545 51.281 52.037 -0.352 0.000 0.700 114 A CB 1.354 20.265 19.000 -0.149 0.000 1.280 114 A HN 1.918 nan 8.150 nan 0.000 0.398 115 L N -1.161 120.041 121.223 -0.036 0.000 2.710 115 L HA 0.860 5.200 4.340 0.001 0.000 0.260 115 L C -1.517 175.399 176.870 0.076 0.000 0.993 115 L CA -0.806 54.059 54.840 0.041 0.000 0.877 115 L CB 1.233 43.344 42.059 0.086 0.000 1.461 115 L HN 0.352 nan 8.230 nan 0.000 0.413 116 D N 0.716 121.156 120.400 0.066 0.000 2.175 116 D HA 0.680 5.321 4.640 0.001 0.000 0.248 116 D C -0.750 175.587 176.300 0.061 0.000 1.047 116 D CA -0.118 53.924 54.000 0.069 0.000 0.883 116 D CB 2.542 43.379 40.800 0.063 0.000 1.180 116 D HN 0.465 nan 8.370 nan 0.000 0.438 117 V N 2.573 122.524 119.914 0.061 0.000 2.448 117 V HA 0.236 4.357 4.120 0.001 0.000 0.295 117 V C -0.004 176.110 176.094 0.034 0.000 1.025 117 V CA -0.910 61.412 62.300 0.037 0.000 0.859 117 V CB 1.792 33.637 31.823 0.037 0.000 0.988 117 V HN 0.410 nan 8.190 nan 0.000 0.431 118 N N 5.882 124.589 118.700 0.012 0.000 2.469 118 N HA 0.549 5.289 4.740 0.001 0.000 0.239 118 N C -1.142 174.363 175.510 -0.007 0.000 1.053 118 N CA 0.143 53.203 53.050 0.016 0.000 0.937 118 N CB 0.277 38.770 38.487 0.010 0.000 1.163 118 N HN 0.652 nan 8.380 nan 0.000 0.509 119 L N 0.880 122.116 121.223 0.021 0.000 2.491 119 L HA 0.646 4.987 4.340 0.001 0.000 0.254 119 L C 1.036 177.950 176.870 0.074 0.000 1.048 119 L CA -0.981 53.872 54.840 0.022 0.000 0.855 119 L CB 2.005 44.063 42.059 -0.001 0.000 1.466 119 L HN 0.471 nan 8.230 nan 0.000 0.409 120 G N -0.984 107.867 108.800 0.085 0.000 3.374 120 G HA2 0.124 4.085 3.960 0.001 0.000 0.200 120 G HA3 0.124 4.085 3.960 0.001 0.000 0.200 120 G C 0.773 175.672 174.900 -0.002 0.000 1.801 120 G CA 0.304 45.445 45.100 0.068 0.000 0.842 120 G HN 0.664 nan 8.290 nan 0.000 0.688 121 C N 1.491 120.726 119.300 -0.107 0.000 2.449 121 C HA 0.115 4.575 4.460 0.001 0.000 0.283 121 C C 3.073 177.949 174.990 -0.190 0.000 1.453 121 C CA 1.164 59.950 59.018 -0.387 0.000 1.779 121 C CB -1.087 26.062 27.740 -0.983 0.000 1.779 121 C HN 0.609 nan 8.230 nan 0.000 0.546 122 S N 0.388 116.140 115.700 0.088 0.000 2.575 122 S HA 0.112 4.582 4.470 0.001 0.000 0.215 122 S C 1.741 176.565 174.600 0.372 0.000 0.966 122 S CA 0.857 59.239 58.200 0.302 0.000 0.911 122 S CB -0.320 63.186 63.200 0.511 0.000 0.780 122 S HN 0.554 nan 8.310 nan 0.000 0.514 123 G N 0.465 109.417 108.800 0.254 0.000 2.422 123 G HA2 -0.143 3.818 3.960 0.001 0.000 0.218 123 G HA3 -0.143 3.818 3.960 0.001 0.000 0.218 123 G C 1.145 176.224 174.900 0.299 0.000 1.140 123 G CA 0.641 45.896 45.100 0.259 0.000 0.775 123 G HN 0.530 nan 8.290 nan 0.000 0.545 124 Y N 1.274 121.663 120.300 0.149 0.000 2.163 124 Y HA -0.108 4.443 4.550 0.001 0.000 0.288 124 Y C 2.867 178.877 175.900 0.184 0.000 1.136 124 Y CA 1.346 59.530 58.100 0.140 0.000 1.147 124 Y CB -0.327 38.193 38.460 0.100 0.000 0.987 124 Y HN 0.043 nan 8.280 nan 0.000 0.509 125 V N -0.845 119.210 119.914 0.236 0.000 2.295 125 V HA -0.330 3.791 4.120 0.001 0.000 0.246 125 V C 2.014 178.231 176.094 0.205 0.000 1.049 125 V CA 2.098 64.513 62.300 0.192 0.000 1.024 125 V CB -1.109 30.831 31.823 0.194 0.000 0.648 125 V HN 0.375 nan 8.190 nan 0.000 0.447 126 Y N 1.572 121.993 120.300 0.201 0.000 2.165 126 Y HA -0.149 4.401 4.550 0.001 0.000 0.286 126 Y C 2.588 178.474 175.900 -0.023 0.000 1.155 126 Y CA 1.721 59.872 58.100 0.085 0.000 1.164 126 Y CB -1.174 37.301 38.460 0.026 0.000 0.978 126 Y HN 0.265 nan 8.280 nan 0.000 0.513 127 G N -0.276 108.610 108.800 0.143 0.000 2.440 127 G HA2 -0.243 3.718 3.960 0.001 0.000 0.218 127 G HA3 -0.243 3.718 3.960 0.001 0.000 0.218 127 G C 1.710 176.581 174.900 -0.048 0.000 1.154 127 G CA 1.103 46.223 45.100 0.034 0.000 0.767 127 G HN 0.367 nan 8.290 nan 0.000 0.552 128 L N 1.384 122.556 121.223 -0.085 0.000 2.046 128 L HA -0.132 4.209 4.340 0.001 0.000 0.208 128 L C 3.365 180.234 176.870 -0.002 0.000 1.077 128 L CA 1.591 56.415 54.840 -0.026 0.000 0.747 128 L CB -0.439 41.646 42.059 0.043 0.000 0.896 128 L HN 0.468 nan 8.230 nan 0.000 0.432 129 S N 0.016 115.569 115.700 -0.245 0.000 2.383 129 S HA -0.151 4.319 4.470 0.001 0.000 0.227 129 S C 1.949 176.360 174.600 -0.315 0.000 1.026 129 S CA 0.864 58.631 58.200 -0.722 0.000 0.981 129 S CB -0.658 61.964 63.200 -0.963 0.000 0.818 129 S HN 0.356 nan 8.310 nan 0.000 0.472 130 L N 1.436 122.544 121.223 -0.191 0.000 2.027 130 L HA -0.021 4.319 4.340 0.001 0.000 0.206 130 L C 3.287 180.051 176.870 -0.177 0.000 1.074 130 L CA 1.247 55.989 54.840 -0.164 0.000 0.745 130 L CB -1.026 40.965 42.059 -0.113 0.000 0.898 130 L HN 0.477 nan 8.230 nan 0.000 0.433 131 A N 0.357 123.099 122.820 -0.130 0.000 1.877 131 A HA -0.268 4.053 4.320 0.001 0.000 0.216 131 A C 2.423 179.947 177.584 -0.100 0.000 1.186 131 A CA 2.106 54.075 52.037 -0.114 0.000 0.620 131 A CB -0.530 18.442 19.000 -0.047 0.000 0.822 131 A HN 0.359 nan 8.150 nan 0.000 0.443 132 K N -0.561 119.802 120.400 -0.062 0.000 2.063 132 K HA -0.132 4.189 4.320 0.001 0.000 0.208 132 K C 2.042 178.603 176.600 -0.066 0.000 1.048 132 K CA 1.622 57.892 56.287 -0.029 0.000 0.928 132 K CB -0.632 31.901 32.500 0.055 0.000 0.713 132 K HN 0.369 nan 8.250 nan 0.000 0.442 133 G N 1.567 110.303 108.800 -0.106 0.000 2.440 133 G HA2 -0.236 3.724 3.960 0.001 0.000 0.218 133 G HA3 -0.236 3.724 3.960 0.001 0.000 0.218 133 G C 1.547 176.372 174.900 -0.125 0.000 1.154 133 G CA 0.912 45.947 45.100 -0.109 0.000 0.767 133 G HN 0.244 nan 8.290 nan 0.000 0.552 134 L N 0.047 121.160 121.223 -0.184 0.000 2.056 134 L HA -0.070 4.270 4.340 0.001 0.000 0.207 134 L C 3.004 179.796 176.870 -0.130 0.000 1.078 134 L CA 0.489 55.195 54.840 -0.224 0.000 0.749 134 L CB -0.459 41.341 42.059 -0.432 0.000 0.901 134 L HN 0.099 nan 8.230 nan 0.000 0.433 135 V N -0.316 119.538 119.914 -0.100 0.000 2.358 135 V HA -0.227 3.893 4.120 0.001 0.000 0.246 135 V C 2.150 178.213 176.094 -0.053 0.000 1.047 135 V CA 1.680 63.944 62.300 -0.059 0.000 1.035 135 V CB -0.432 31.363 31.823 -0.047 0.000 0.658 135 V HN 0.459 nan 8.190 nan 0.000 0.452 136 E N 0.158 120.325 120.200 -0.054 0.000 2.481 136 E HA -0.069 4.282 4.350 0.001 0.000 0.195 136 E C 1.795 178.373 176.600 -0.036 0.000 1.047 136 E CA 1.170 57.543 56.400 -0.045 0.000 0.867 136 E CB -0.030 29.648 29.700 -0.036 0.000 0.858 136 E HN 0.779 nan 8.360 nan 0.000 0.513 137 T N -3.069 111.461 114.554 -0.041 0.000 3.105 137 T HA 0.295 4.646 4.350 0.001 0.000 0.253 137 T C 1.449 176.137 174.700 -0.020 0.000 1.047 137 T CA 0.221 62.303 62.100 -0.030 0.000 0.944 137 T CB 0.658 69.503 68.868 -0.039 0.000 1.016 137 T HN 0.180 nan 8.240 nan 0.000 0.544 138 G N 1.010 109.800 108.800 -0.018 0.000 2.155 138 G HA2 -0.226 3.735 3.960 0.001 0.000 0.257 138 G HA3 -0.226 3.735 3.960 0.001 0.000 0.257 138 G C 1.005 175.909 174.900 0.006 0.000 0.983 138 G CA 0.040 45.140 45.100 0.000 0.000 0.676 138 G HN 1.049 nan 8.290 nan 0.000 0.528 139 A N -1.084 121.730 122.820 -0.010 0.000 2.072 139 A HA 0.747 5.068 4.320 0.001 0.000 0.216 139 A C 1.386 178.998 177.584 0.047 0.000 1.156 139 A CA 1.887 53.930 52.037 0.010 0.000 0.701 139 A CB 0.054 19.035 19.000 -0.031 0.000 0.816 139 A HN 2.254 nan 8.150 nan 0.000 0.458 140 A N -1.685 121.146 122.820 0.018 0.000 2.594 140 A HA 0.694 5.015 4.320 0.001 0.000 0.295 140 A C 0.177 177.783 177.584 0.037 0.000 1.071 140 A CA -0.637 51.437 52.037 0.061 0.000 0.685 140 A CB 0.799 19.838 19.000 0.064 0.000 1.285 140 A HN 0.162 nan 8.150 nan 0.000 0.405 141 R N -0.383 120.151 120.500 0.056 0.000 2.282 141 R HA 0.253 4.594 4.340 0.001 0.000 0.195 141 R C -0.016 176.312 176.300 0.046 0.000 0.909 141 R CA 0.891 57.016 56.100 0.043 0.000 1.039 141 R CB 0.886 31.216 30.300 0.049 0.000 1.015 141 R HN 0.607 nan 8.270 nan 0.000 0.513 142 C N 1.176 120.517 119.300 0.069 0.000 3.027 142 C HA 0.397 4.858 4.460 0.001 0.000 0.350 142 C C -0.866 174.196 174.990 0.119 0.000 1.042 142 C CA -0.734 58.332 59.018 0.079 0.000 1.350 142 C CB 0.135 27.918 27.740 0.072 0.000 1.809 142 C HN 0.019 nan 8.230 nan 0.000 0.513 143 V N 6.171 126.150 119.914 0.108 0.000 2.406 143 V HA 0.326 4.447 4.120 0.001 0.000 0.272 143 V C 0.188 176.375 176.094 0.155 0.000 1.043 143 V CA -0.356 62.033 62.300 0.148 0.000 0.915 143 V CB 1.373 33.238 31.823 0.070 0.000 0.988 143 V HN 0.716 nan 8.190 nan 0.000 0.466 144 L N 6.988 128.327 121.223 0.194 0.000 2.282 144 L HA 0.453 4.794 4.340 0.001 0.000 0.287 144 L C -0.452 176.519 176.870 0.169 0.000 1.075 144 L CA -0.088 54.863 54.840 0.186 0.000 0.839 144 L CB 0.801 42.990 42.059 0.217 0.000 1.219 144 L HN 0.633 nan 8.230 nan 0.000 0.434 145 L N 6.432 127.744 121.223 0.149 0.000 2.278 145 L HA 0.473 4.814 4.340 0.001 0.000 0.287 145 L C -1.053 175.915 176.870 0.163 0.000 1.072 145 L CA 0.202 55.131 54.840 0.148 0.000 0.819 145 L CB 0.499 42.626 42.059 0.115 0.000 1.176 145 L HN 0.525 nan 8.230 nan 0.000 0.435 146 L N 4.745 126.056 121.223 0.146 0.000 2.317 146 L HA 0.658 4.999 4.340 0.001 0.000 0.281 146 L C 0.106 177.060 176.870 0.138 0.000 1.024 146 L CA -0.623 54.291 54.840 0.124 0.000 0.810 146 L CB 1.935 44.048 42.059 0.092 0.000 1.240 146 L HN 0.699 nan 8.230 nan 0.000 0.427 147 T N -0.080 114.550 114.554 0.128 0.000 2.841 147 T HA 0.887 5.238 4.350 0.001 0.000 0.283 147 T C -0.615 174.131 174.700 0.076 0.000 1.000 147 T CA -0.758 61.411 62.100 0.115 0.000 0.977 147 T CB 2.202 71.143 68.868 0.122 0.000 0.979 147 T HN 0.796 nan 8.240 nan 0.000 0.446 148 A N 2.584 125.446 122.820 0.071 0.000 2.540 148 A HA 0.709 5.030 4.320 0.001 0.000 0.297 148 A C -1.628 175.992 177.584 0.060 0.000 1.056 148 A CA -0.824 51.249 52.037 0.060 0.000 0.700 148 A CB 1.520 20.560 19.000 0.067 0.000 1.280 148 A HN 0.838 nan 8.150 nan 0.000 0.398 149 D N 1.189 121.615 120.400 0.045 0.000 2.756 149 D HA 0.598 5.239 4.640 0.001 0.000 0.226 149 D C -0.729 175.598 176.300 0.044 0.000 1.186 149 D CA 0.128 54.166 54.000 0.064 0.000 0.845 149 D CB 2.323 43.129 40.800 0.010 0.000 1.610 149 D HN 0.647 nan 8.370 nan 0.000 0.465 150 T N -0.779 113.803 114.554 0.047 0.000 3.585 150 T HA 0.143 4.493 4.350 0.001 0.000 0.252 150 T C 0.649 175.239 174.700 -0.183 0.000 1.382 150 T CA -0.486 61.588 62.100 -0.043 0.000 1.584 150 T CB -0.495 68.330 68.868 -0.072 0.000 0.892 150 T HN 0.162 nan 8.240 nan 0.000 0.671 151 Y N 2.380 122.484 120.300 -0.326 0.000 2.256 151 Y HA -0.181 4.369 4.550 0.001 0.000 0.288 151 Y C 2.888 178.506 175.900 -0.470 0.000 1.155 151 Y CA 1.304 59.110 58.100 -0.490 0.000 1.203 151 Y CB -0.610 37.630 38.460 -0.366 0.000 0.980 151 Y HN 0.721 nan 8.280 nan 0.000 0.530 152 S N -0.156 115.487 115.700 -0.096 0.000 2.407 152 S HA -0.263 4.208 4.470 0.001 0.000 0.235 152 S C 1.769 176.277 174.600 -0.152 0.000 1.036 152 S CA 1.525 59.688 58.200 -0.061 0.000 1.013 152 S CB -0.465 62.725 63.200 -0.015 0.000 0.820 152 S HN 0.507 nan 8.310 nan 0.000 0.476 153 K N 0.466 120.670 120.400 -0.326 0.000 2.439 153 K HA 0.004 4.325 4.320 0.001 0.000 0.197 153 K C 0.515 176.991 176.600 -0.206 0.000 1.041 153 K CA 1.098 57.225 56.287 -0.265 0.000 0.970 153 K CB -0.189 32.152 32.500 -0.265 0.000 0.773 153 K HN 0.923 nan 8.250 nan 0.000 0.479 154 Y N -1.208 119.076 120.300 -0.027 0.000 2.719 154 Y HA 0.366 4.916 4.550 0.001 0.000 0.251 154 Y C -0.199 175.767 175.900 0.110 0.000 1.159 154 Y CA -0.924 57.163 58.100 -0.021 0.000 1.166 154 Y CB -0.186 38.189 38.460 -0.143 0.000 1.219 154 Y HN -0.243 nan 8.280 nan 0.000 0.551 155 L N 2.568 123.922 121.223 0.219 0.000 2.290 155 L HA 0.234 4.575 4.340 0.001 0.000 0.284 155 L C 0.525 177.535 176.870 0.232 0.000 1.078 155 L CA -0.562 54.422 54.840 0.241 0.000 0.815 155 L CB 0.467 42.639 42.059 0.189 0.000 1.162 155 L HN 0.375 nan 8.230 nan 0.000 0.435 156 H N 5.747 124.829 119.070 0.020 0.000 2.848 156 H HA 0.054 4.611 4.556 0.001 0.000 0.341 156 H C -1.799 173.495 175.328 -0.057 0.000 1.060 156 H CA -1.289 54.575 56.048 -0.307 0.000 1.444 156 H CB 1.697 31.166 29.762 -0.488 0.000 1.446 156 H HN 0.366 nan 8.280 nan 0.000 0.583 157 P HA -0.109 nan 4.420 nan 0.000 0.218 157 P C 0.848 178.311 177.300 0.273 0.000 1.146 157 P CA 1.222 64.355 63.100 0.054 0.000 0.813 157 P CB 0.205 31.864 31.700 -0.068 0.000 0.778 158 L N -1.372 120.129 121.223 0.462 0.000 2.928 158 L HA 0.234 4.575 4.340 0.001 0.000 0.246 158 L C 0.398 177.379 176.870 0.185 0.000 1.239 158 L CA -0.066 55.004 54.840 0.384 0.000 1.035 158 L CB -0.098 42.127 42.059 0.278 0.000 1.360 158 L HN -0.172 nan 8.230 nan 0.000 0.529 159 D N 1.335 121.833 120.400 0.164 0.000 2.505 159 D HA 0.199 4.839 4.640 0.001 0.000 0.242 159 D C 1.201 177.447 176.300 -0.090 0.000 1.136 159 D CA 0.084 54.096 54.000 0.021 0.000 0.954 159 D CB 1.240 42.091 40.800 0.084 0.000 1.002 159 D HN 0.110 nan 8.370 nan 0.000 0.512 160 K N 1.032 121.194 120.400 -0.396 0.000 2.063 160 K HA -0.187 4.134 4.320 0.001 0.000 0.208 160 K C 1.971 178.273 176.600 -0.497 0.000 1.048 160 K CA 1.961 57.778 56.287 -0.783 0.000 0.928 160 K CB -1.130 30.627 32.500 -1.238 0.000 0.713 160 K HN 0.507 nan 8.250 nan 0.000 0.442 161 S N 0.697 116.178 115.700 -0.366 0.000 2.387 161 S HA -0.180 4.291 4.470 0.001 0.000 0.230 161 S C 2.202 176.691 174.600 -0.186 0.000 1.035 161 S CA 1.939 59.966 58.200 -0.289 0.000 1.014 161 S CB -0.892 62.209 63.200 -0.165 0.000 0.836 161 S HN 0.989 nan 8.310 nan 0.000 0.466 162 V N -1.013 118.873 119.914 -0.046 0.000 2.949 162 V HA 0.294 4.414 4.120 0.001 0.000 0.245 162 V C 2.344 178.525 176.094 0.145 0.000 1.086 162 V CA 0.349 62.732 62.300 0.140 0.000 1.097 162 V CB -0.781 31.267 31.823 0.376 0.000 0.762 162 V HN 0.277 nan 8.190 nan 0.000 0.470 163 R N 1.769 122.322 120.500 0.088 0.000 2.148 163 R HA -0.053 4.288 4.340 0.001 0.000 0.227 163 R C 2.455 178.771 176.300 0.028 0.000 1.103 163 R CA 1.744 57.913 56.100 0.114 0.000 0.983 163 R CB -0.651 29.757 30.300 0.180 0.000 0.874 163 R HN 0.793 nan 8.270 nan 0.000 0.451 164 T N -1.402 113.095 114.554 -0.095 0.000 2.995 164 T HA 0.013 4.364 4.350 0.001 0.000 0.269 164 T C 1.858 176.454 174.700 -0.173 0.000 1.091 164 T CA 0.688 62.700 62.100 -0.147 0.000 1.128 164 T CB -0.007 68.688 68.868 -0.288 0.000 0.891 164 T HN 0.106 nan 8.240 nan 0.000 0.492 165 L N -1.469 119.601 121.223 -0.254 0.000 2.189 165 L HA 0.391 4.732 4.340 0.001 0.000 0.199 165 L C 0.358 177.012 176.870 -0.359 0.000 1.074 165 L CA 0.089 54.672 54.840 -0.429 0.000 0.783 165 L CB -0.098 41.471 42.059 -0.816 0.000 0.955 165 L HN 0.166 nan 8.230 nan 0.000 0.460 166 F N 0.480 120.443 119.950 0.022 0.000 2.410 166 F HA 0.504 5.032 4.527 0.001 0.000 0.348 166 F C 0.851 176.658 175.800 0.012 0.000 1.106 166 F CA -0.760 57.257 58.000 0.029 0.000 1.163 166 F CB 0.860 39.931 39.000 0.120 0.000 1.129 166 F HN -0.191 nan 8.300 nan 0.000 0.516 167 G N 1.752 110.664 108.800 0.186 0.000 2.498 167 G HA2 0.506 4.467 3.960 0.001 0.000 0.312 167 G HA3 0.506 4.467 3.960 0.001 0.000 0.312 167 G C -1.432 173.510 174.900 0.069 0.000 1.230 167 G CA -0.776 44.380 45.100 0.092 0.000 0.968 167 G HN 0.406 nan 8.290 nan 0.000 0.481 168 D N -0.713 119.707 120.400 0.034 0.000 2.294 168 D HA 0.693 5.333 4.640 0.001 0.000 0.250 168 D C 0.588 176.884 176.300 -0.006 0.000 1.058 168 D CA 0.447 54.454 54.000 0.012 0.000 0.950 168 D CB 1.809 42.613 40.800 0.006 0.000 1.158 168 D HN 0.797 nan 8.370 nan 0.000 0.453 169 G N -1.442 107.357 108.800 -0.001 0.000 2.328 169 G HA2 0.627 4.588 3.960 0.001 0.000 0.295 169 G HA3 0.627 4.588 3.960 0.001 0.000 0.295 169 G C -1.980 172.934 174.900 0.024 0.000 1.413 169 G CA -0.139 44.957 45.100 -0.006 0.000 0.817 169 G HN 0.637 nan 8.290 nan 0.000 0.546 170 A N -0.811 122.032 122.820 0.039 0.000 2.609 170 A HA 1.046 5.366 4.320 0.001 0.000 0.291 170 A C -0.188 177.418 177.584 0.036 0.000 1.096 170 A CA 0.322 52.390 52.037 0.053 0.000 0.684 170 A CB 1.534 20.587 19.000 0.089 0.000 1.282 170 A HN 2.449 nan 8.150 nan 0.000 0.412 171 S N -0.507 115.208 115.700 0.026 0.000 2.607 171 S HA 0.901 5.371 4.470 0.001 0.000 0.273 171 S C -0.704 173.915 174.600 0.032 0.000 1.148 171 S CA -0.081 58.126 58.200 0.011 0.000 0.833 171 S CB 1.706 64.885 63.200 -0.035 0.000 1.130 171 S HN 2.417 nan 8.310 nan 0.000 0.470 172 A N 1.308 124.140 122.820 0.020 0.000 2.359 172 A HA 0.789 5.109 4.320 0.001 0.000 0.303 172 A C -0.468 177.166 177.584 0.082 0.000 1.066 172 A CA -0.658 51.394 52.037 0.026 0.000 0.730 172 A CB 1.432 20.377 19.000 -0.091 0.000 1.211 172 A HN 0.813 nan 8.150 nan 0.000 0.439 173 T N 1.749 116.393 114.554 0.151 0.000 2.841 173 T HA 0.660 5.011 4.350 0.001 0.000 0.283 173 T C -0.063 174.732 174.700 0.158 0.000 1.000 173 T CA -0.030 62.184 62.100 0.189 0.000 0.977 173 T CB 1.630 70.684 68.868 0.310 0.000 0.979 173 T HN 1.180 nan 8.240 nan 0.000 0.446 174 A N 2.838 125.746 122.820 0.147 0.000 2.260 174 A HA 0.690 5.011 4.320 0.001 0.000 0.308 174 A C -0.319 177.326 177.584 0.102 0.000 1.254 174 A CA -0.547 51.569 52.037 0.132 0.000 0.874 174 A CB 0.401 19.481 19.000 0.135 0.000 1.153 174 A HN 0.680 nan 8.150 nan 0.000 0.527 175 V N 5.123 125.087 119.914 0.083 0.000 2.357 175 V HA 0.488 4.609 4.120 0.001 0.000 0.284 175 V C 0.043 176.160 176.094 0.037 0.000 1.018 175 V CA -0.192 62.139 62.300 0.051 0.000 0.841 175 V CB 0.668 32.512 31.823 0.034 0.000 0.991 175 V HN 0.817 nan 8.190 nan 0.000 0.437 176 I N 1.865 122.446 120.570 0.019 0.000 2.892 176 I HA 0.956 5.126 4.170 0.001 0.000 0.306 176 I C 0.211 176.320 176.117 -0.014 0.000 1.078 176 I CA -1.137 60.171 61.300 0.013 0.000 1.032 176 I CB 2.237 40.250 38.000 0.022 0.000 1.229 176 I HN 0.547 nan 8.210 nan 0.000 0.435 177 A N 3.301 126.112 122.820 -0.015 0.000 2.484 177 A HA 0.410 4.731 4.320 0.001 0.000 0.268 177 A C -0.189 177.359 177.584 -0.060 0.000 1.114 177 A CA 0.233 52.234 52.037 -0.059 0.000 0.780 177 A CB -0.160 18.822 19.000 -0.030 0.000 1.061 177 A HN 0.797 nan 8.150 nan 0.000 0.505 178 E N 0.788 120.907 120.200 -0.135 0.000 2.339 178 E HA 0.652 5.002 4.350 0.001 0.000 0.262 178 E C -1.240 175.204 176.600 -0.260 0.000 0.934 178 E CA -0.507 55.845 56.400 -0.080 0.000 0.802 178 E CB 1.128 30.793 29.700 -0.057 0.000 1.275 178 E HN 0.776 nan 8.360 nan 0.000 0.427 179 H N -0.724 118.337 119.070 -0.015 0.000 2.572 179 H HA 0.832 5.389 4.556 0.001 0.000 0.359 179 H C -0.146 175.173 175.328 -0.015 0.000 1.134 179 H CA -0.066 55.975 56.048 -0.012 0.000 1.187 179 H CB 2.114 31.871 29.762 -0.009 0.000 1.597 179 H HN 0.624 nan 8.280 nan 0.000 0.524 180 G N 0.552 109.396 108.800 0.073 0.000 2.313 180 G HA2 0.064 4.024 3.960 0.001 0.000 0.296 180 G HA3 0.064 4.024 3.960 0.001 0.000 0.296 180 G C -0.146 174.764 174.900 0.017 0.000 1.356 180 G CA -0.270 44.850 45.100 0.033 0.000 0.833 180 G HN 0.601 nan 8.290 nan 0.000 0.552 181 E N -1.341 118.865 120.200 0.009 0.000 2.340 181 E HA 0.398 4.749 4.350 0.001 0.000 0.194 181 E C 1.275 177.872 176.600 -0.005 0.000 0.996 181 E CA 0.704 57.107 56.400 0.004 0.000 0.869 181 E CB 0.019 29.722 29.700 0.005 0.000 0.835 181 E HN 1.081 nan 8.360 nan 0.000 0.493 182 L N 1.994 123.211 121.223 -0.011 0.000 2.357 182 L HA 0.470 4.811 4.340 0.001 0.000 0.273 182 L C 0.155 177.011 176.870 -0.023 0.000 1.080 182 L CA -0.556 54.274 54.840 -0.017 0.000 0.803 182 L CB 0.861 42.909 42.059 -0.018 0.000 1.174 182 L HN 0.230 nan 8.230 nan 0.000 0.443 183 E N 1.560 121.746 120.200 -0.025 0.000 2.265 183 E HA 0.189 4.539 4.350 0.001 0.000 0.272 183 E C 0.417 176.997 176.600 -0.034 0.000 1.067 183 E CA -0.404 55.980 56.400 -0.027 0.000 0.900 183 E CB 0.494 30.178 29.700 -0.026 0.000 1.017 183 E HN 0.666 nan 8.360 nan 0.000 0.431 184 R N 3.514 123.995 120.500 -0.033 0.000 2.173 184 R HA 0.244 4.585 4.340 0.001 0.000 0.208 184 R C 0.289 176.573 176.300 -0.026 0.000 1.035 184 R CA 0.512 56.592 56.100 -0.033 0.000 1.004 184 R CB 0.223 30.496 30.300 -0.044 0.000 0.917 184 R HN 0.562 nan 8.270 nan 0.000 0.462 185 I N 0.076 120.632 120.570 -0.023 0.000 2.512 185 I HA 0.396 4.567 4.170 0.001 0.000 0.287 185 I C -0.067 176.018 176.117 -0.054 0.000 1.069 185 I CA -0.495 60.786 61.300 -0.032 0.000 1.056 185 I CB 2.226 40.261 38.000 0.057 0.000 1.229 185 I HN 0.235 nan 8.210 nan 0.000 0.429 186 G N 6.792 115.427 108.800 -0.275 0.000 2.479 186 G HA2 -0.042 3.919 3.960 0.001 0.000 0.686 186 G HA3 -0.042 3.919 3.960 0.001 0.000 0.686 186 G C -3.323 171.446 174.900 -0.219 0.000 1.295 186 G CA -1.066 43.832 45.100 -0.337 0.000 0.922 186 G HN 0.382 nan 8.290 nan 0.000 0.582 187 P HA 0.674 nan 4.420 nan 0.000 0.289 187 P C -0.649 176.442 177.300 -0.349 0.000 1.299 187 P CA -0.292 62.733 63.100 -0.124 0.000 0.766 187 P CB 0.555 32.219 31.700 -0.060 0.000 1.226 188 F N -1.243 118.549 119.950 -0.264 0.000 2.546 188 F HA 0.433 4.961 4.527 0.001 0.000 0.320 188 F C 0.289 175.728 175.800 -0.601 0.000 1.076 188 F CA -0.736 56.970 58.000 -0.490 0.000 0.928 188 F CB 2.052 40.596 39.000 -0.761 0.000 1.189 188 F HN 0.079 nan 8.300 nan 0.000 0.465 189 V N -0.110 119.544 119.914 -0.432 0.000 2.680 189 V HA 0.690 4.810 4.120 0.001 0.000 0.309 189 V C -1.234 174.532 176.094 -0.546 0.000 1.052 189 V CA -0.918 61.134 62.300 -0.413 0.000 0.908 189 V CB 1.592 33.339 31.823 -0.127 0.000 1.001 189 V HN 0.546 nan 8.190 nan 0.000 0.431 190 F N 1.788 121.680 119.950 -0.096 0.000 2.556 190 F HA 0.993 5.521 4.527 0.001 0.000 0.327 190 F C 0.818 176.354 175.800 -0.439 0.000 1.059 190 F CA -0.450 57.403 58.000 -0.244 0.000 0.953 190 F CB 2.414 41.340 39.000 -0.123 0.000 1.227 190 F HN 0.971 nan 8.300 nan 0.000 0.478 191 G N -0.176 108.270 108.800 -0.590 0.000 2.719 191 G HA2 0.596 4.557 3.960 0.001 0.000 0.298 191 G HA3 0.596 4.557 3.960 0.001 0.000 0.298 191 G C -1.799 172.475 174.900 -1.043 0.000 1.411 191 G CA -0.758 43.381 45.100 -1.601 0.000 0.991 191 G HN 0.560 nan 8.290 nan 0.000 0.509 192 T N 0.975 115.112 114.554 -0.695 0.000 3.071 192 T HA 0.514 4.865 4.350 0.001 0.000 0.311 192 T C -1.846 172.920 174.700 0.110 0.000 1.042 192 T CA -0.513 61.497 62.100 -0.150 0.000 1.028 192 T CB 2.003 70.824 68.868 -0.079 0.000 1.068 192 T HN 0.505 nan 8.240 nan 0.000 0.451 193 D N 1.700 122.309 120.400 0.349 0.000 2.330 193 D HA 0.351 4.992 4.640 0.001 0.000 0.249 193 D C 1.279 177.664 176.300 0.141 0.000 1.306 193 D CA -0.450 53.750 54.000 0.332 0.000 0.956 193 D CB 0.771 41.911 40.800 0.568 0.000 1.261 193 D HN 0.658 nan 8.370 nan 0.000 0.544 194 G N 2.285 111.117 108.800 0.052 0.000 2.535 194 G HA2 -0.234 3.726 3.960 0.001 0.000 0.218 194 G HA3 -0.234 3.726 3.960 0.001 0.000 0.218 194 G C 1.434 176.281 174.900 -0.088 0.000 1.122 194 G CA 0.273 45.354 45.100 -0.031 0.000 0.769 194 G HN 0.420 nan 8.290 nan 0.000 0.549 195 R N -0.105 120.358 120.500 -0.062 0.000 2.152 195 R HA -0.042 4.299 4.340 0.001 0.000 0.232 195 R C 2.690 178.835 176.300 -0.259 0.000 1.117 195 R CA 0.827 56.873 56.100 -0.090 0.000 0.981 195 R CB -0.255 30.044 30.300 -0.003 0.000 0.870 195 R HN 0.320 nan 8.270 nan 0.000 0.451 196 G N 0.305 108.757 108.800 -0.580 0.000 2.679 196 G HA2 -0.100 3.861 3.960 0.001 0.000 0.212 196 G HA3 -0.100 3.861 3.960 0.001 0.000 0.212 196 G C 1.439 175.869 174.900 -0.783 0.000 1.137 196 G CA 0.508 44.762 45.100 -1.409 0.000 0.787 196 G HN 0.339 nan 8.290 nan 0.000 0.534 197 A N 2.072 124.658 122.820 -0.390 0.000 1.884 197 A HA -0.085 4.235 4.320 0.001 0.000 0.219 197 A C 0.665 178.176 177.584 -0.122 0.000 1.197 197 A CA 1.974 53.892 52.037 -0.198 0.000 0.637 197 A CB -1.249 17.681 19.000 -0.118 0.000 0.827 197 A HN 0.372 nan 8.150 nan 0.000 0.450 198 P HA -0.051 nan 4.420 nan 0.000 0.226 198 P C 0.535 177.917 177.300 0.136 0.000 1.153 198 P CA 0.894 64.005 63.100 0.020 0.000 0.777 198 P CB -0.101 31.604 31.700 0.008 0.000 0.794 199 N N -1.076 117.640 118.700 0.026 0.000 2.412 199 N HA 0.061 4.802 4.740 0.001 0.000 0.184 199 N C -0.008 175.505 175.510 0.006 0.000 1.101 199 N CA 0.505 53.596 53.050 0.068 0.000 0.881 199 N CB 0.191 38.728 38.487 0.082 0.000 0.969 199 N HN 0.107 nan 8.380 nan 0.000 0.459 200 L N 0.872 122.110 121.223 0.024 0.000 2.680 200 L HA 0.504 4.845 4.340 0.001 0.000 0.260 200 L C -1.594 175.285 176.870 0.014 0.000 0.975 200 L CA -0.322 54.540 54.840 0.036 0.000 0.920 200 L CB 1.142 43.279 42.059 0.131 0.000 1.234 200 L HN -0.082 nan 8.230 nan 0.000 0.429 201 I N 3.435 124.009 120.570 0.006 0.000 2.785 201 I HA 0.505 4.676 4.170 0.001 0.000 0.293 201 I C -1.503 174.566 176.117 -0.081 0.000 1.446 201 I CA -0.553 60.725 61.300 -0.036 0.000 1.028 201 I CB 2.309 40.318 38.000 0.014 0.000 1.349 201 I HN 0.129 nan 8.210 nan 0.000 0.438 202 V N 7.902 127.696 119.914 -0.199 0.000 2.294 202 V HA 0.374 4.495 4.120 0.001 0.000 0.272 202 V C 1.047 177.039 176.094 -0.170 0.000 1.027 202 V CA 0.326 62.480 62.300 -0.244 0.000 0.823 202 V CB 0.624 32.142 31.823 -0.509 0.000 1.030 202 V HN 0.953 nan 8.190 nan 0.000 0.457 203 K N 3.532 123.872 120.400 -0.101 0.000 2.103 203 K HA 0.442 4.763 4.320 0.001 0.000 0.204 203 K C 0.981 177.522 176.600 -0.098 0.000 1.052 203 K CA 1.350 57.588 56.287 -0.082 0.000 0.945 203 K CB -0.010 32.457 32.500 -0.056 0.000 0.722 203 K HN 0.915 nan 8.250 nan 0.000 0.443 204 A N -2.000 120.753 122.820 -0.112 0.000 2.337 204 A HA 0.655 4.976 4.320 0.001 0.000 0.331 204 A C 1.344 178.833 177.584 -0.157 0.000 1.137 204 A CA 0.155 52.121 52.037 -0.119 0.000 0.807 204 A CB 1.157 20.101 19.000 -0.093 0.000 1.250 204 A HN 1.437 nan 8.150 nan 0.000 0.468 205 G N -0.452 108.243 108.800 -0.174 0.000 2.255 205 G HA2 -0.116 3.844 3.960 0.001 0.000 0.196 205 G HA3 -0.116 3.844 3.960 0.001 0.000 0.196 205 G C 0.187 174.909 174.900 -0.296 0.000 0.998 205 G CA 0.265 45.243 45.100 -0.203 0.000 0.656 205 G HN 0.656 nan 8.290 nan 0.000 0.490 206 L N -1.727 119.292 121.223 -0.340 0.000 2.808 206 L HA 0.688 5.029 4.340 0.001 0.000 0.222 206 L C 1.349 177.831 176.870 -0.647 0.000 2.023 206 L CA -0.722 53.762 54.840 -0.593 0.000 2.647 206 L CB 0.220 42.096 42.059 -0.306 0.000 2.689 206 L HN -0.039 nan 8.230 nan 0.000 0.616 207 F N -0.533 119.397 119.950 -0.033 0.000 2.717 207 F HA 0.151 4.679 4.527 0.001 0.000 0.295 207 F C 2.222 178.005 175.800 -0.029 0.000 1.117 207 F CA -0.084 57.900 58.000 -0.027 0.000 1.361 207 F CB -0.188 38.798 39.000 -0.023 0.000 1.112 207 F HN 0.200 nan 8.300 nan 0.000 0.594 208 R N 1.554 122.101 120.500 0.079 0.000 2.066 208 R HA -0.074 4.266 4.340 0.001 0.000 0.232 208 R C 0.323 176.623 176.300 0.000 0.000 1.131 208 R CA 1.523 57.643 56.100 0.033 0.000 0.955 208 R CB -0.238 30.064 30.300 0.004 0.000 0.851 208 R HN 0.246 nan 8.270 nan 0.000 0.432 209 E N 0.477 120.653 120.200 -0.040 0.000 2.518 209 E HA 0.304 4.655 4.350 0.001 0.000 0.240 209 E C -2.540 174.006 176.600 -0.090 0.000 0.996 209 E CA -2.593 53.775 56.400 -0.052 0.000 0.768 209 E CB 1.328 30.996 29.700 -0.053 0.000 1.329 209 E HN 0.085 nan 8.360 nan 0.000 0.408 210 P HA -0.007 nan 4.420 nan 0.000 0.270 210 P C -0.751 176.498 177.300 -0.085 0.000 1.223 210 P CA -0.041 62.991 63.100 -0.113 0.000 0.785 210 P CB 0.567 32.224 31.700 -0.072 0.000 0.923 211 K N 1.080 121.424 120.400 -0.093 0.000 2.436 211 K HA 0.295 4.616 4.320 0.001 0.000 0.275 211 K C 0.614 177.187 176.600 -0.045 0.000 0.999 211 K CA 0.386 56.632 56.287 -0.069 0.000 0.980 211 K CB 0.118 32.575 32.500 -0.071 0.000 0.919 211 K HN 0.605 nan 8.250 nan 0.000 0.484 212 S N 0.307 115.987 115.700 -0.033 0.000 2.819 212 S HA 0.508 4.978 4.470 0.001 0.000 0.299 212 S C 0.711 175.304 174.600 -0.013 0.000 1.192 212 S CA -0.416 57.772 58.200 -0.021 0.000 0.847 212 S CB 1.179 64.368 63.200 -0.019 0.000 1.224 212 S HN 0.483 nan 8.310 nan 0.000 0.537 213 A N 0.691 123.507 122.820 -0.007 0.000 1.902 213 A HA -0.011 4.309 4.320 0.001 0.000 0.217 213 A C 1.511 179.096 177.584 0.001 0.000 1.181 213 A CA 2.142 54.178 52.037 -0.001 0.000 0.623 213 A CB -1.501 17.499 19.000 0.000 0.000 0.818 213 A HN 0.816 nan 8.150 nan 0.000 0.443 214 D N -0.146 120.252 120.400 -0.004 0.000 2.117 214 D HA -0.115 4.525 4.640 0.001 0.000 0.198 214 D C 2.435 178.733 176.300 -0.002 0.000 0.982 214 D CA 1.789 55.786 54.000 -0.004 0.000 0.828 214 D CB -0.189 40.605 40.800 -0.010 0.000 0.967 214 D HN 0.566 nan 8.370 nan 0.000 0.464 215 S N 0.038 115.732 115.700 -0.009 0.000 2.447 215 S HA -0.029 4.441 4.470 0.001 0.000 0.233 215 S C 1.913 176.520 174.600 0.011 0.000 1.006 215 S CA 0.882 59.075 58.200 -0.011 0.000 0.957 215 S CB -0.182 62.998 63.200 -0.032 0.000 0.773 215 S HN 0.212 nan 8.310 nan 0.000 0.507 216 A N 0.956 123.787 122.820 0.019 0.000 2.251 216 A HA 0.515 4.835 4.320 0.001 0.000 0.209 216 A C 1.338 178.966 177.584 0.073 0.000 1.187 216 A CA 0.300 52.366 52.037 0.049 0.000 0.823 216 A CB -0.838 18.182 19.000 0.033 0.000 0.846 216 A HN 0.751 nan 8.150 nan 0.000 0.486 217 R N 1.498 122.027 120.500 0.049 0.000 2.316 217 R HA 0.382 4.723 4.340 0.001 0.000 0.314 217 R C -0.126 176.203 176.300 0.049 0.000 1.069 217 R CA -0.148 55.977 56.100 0.041 0.000 0.959 217 R CB -0.816 29.495 30.300 0.018 0.000 0.987 217 R HN 0.734 nan 8.270 nan 0.000 0.446 218 E N 0.868 121.100 120.200 0.054 0.000 2.408 218 E HA 0.469 4.820 4.350 0.001 0.000 0.259 218 E C 0.082 176.672 176.600 -0.017 0.000 1.110 218 E CA 0.852 57.267 56.400 0.025 0.000 0.929 218 E CB 0.680 30.405 29.700 0.041 0.000 0.971 218 E HN 0.926 nan 8.360 nan 0.000 0.438 219 H N -0.239 118.795 119.070 -0.060 0.000 3.128 219 H HA 0.527 5.084 4.556 0.001 0.000 0.336 219 H C -0.611 174.671 175.328 -0.078 0.000 1.026 219 H CA -0.360 55.654 56.048 -0.056 0.000 1.376 219 H CB 0.643 30.375 29.762 -0.050 0.000 1.882 219 H HN 0.620 nan 8.280 nan 0.000 0.479 220 E N 2.300 122.467 120.200 -0.055 0.000 2.227 220 E HA 0.515 4.866 4.350 0.001 0.000 0.282 220 E C -0.010 176.574 176.600 -0.027 0.000 1.015 220 E CA -0.237 56.134 56.400 -0.048 0.000 0.823 220 E CB 0.824 30.507 29.700 -0.028 0.000 1.081 220 E HN 0.961 nan 8.360 nan 0.000 0.396 221 D N 0.840 121.231 120.400 -0.015 0.000 2.469 221 D HA 0.477 5.117 4.640 0.001 0.000 0.278 221 D C 1.399 177.707 176.300 0.014 0.000 1.231 221 D CA 0.266 54.270 54.000 0.006 0.000 1.075 221 D CB 0.494 41.316 40.800 0.035 0.000 1.121 221 D HN 0.468 nan 8.370 nan 0.000 0.571 222 A N -0.483 122.352 122.820 0.024 0.000 1.930 222 A HA -0.075 4.246 4.320 0.001 0.000 0.217 222 A C 2.013 179.615 177.584 0.030 0.000 1.175 222 A CA 1.540 53.592 52.037 0.025 0.000 0.627 222 A CB -0.726 18.291 19.000 0.029 0.000 0.815 222 A HN 0.458 nan 8.150 nan 0.000 0.443 223 S N -1.289 114.435 115.700 0.040 0.000 2.671 223 S HA 0.383 4.853 4.470 0.001 0.000 0.220 223 S C 1.326 175.958 174.600 0.055 0.000 0.951 223 S CA 0.673 58.906 58.200 0.055 0.000 0.932 223 S CB 0.009 63.251 63.200 0.070 0.000 0.777 223 S HN 1.571 nan 8.310 nan 0.000 0.508 224 G N 2.201 111.022 108.800 0.035 0.000 2.179 224 G HA2 -0.238 3.723 3.960 0.001 0.000 0.260 224 G HA3 -0.238 3.723 3.960 0.001 0.000 0.260 224 G C -0.210 174.697 174.900 0.012 0.000 0.977 224 G CA -0.457 44.662 45.100 0.032 0.000 0.641 224 G HN 0.484 nan 8.290 nan 0.000 0.533 225 N N 0.670 119.366 118.700 -0.007 0.000 2.442 225 N HA 0.512 5.253 4.740 0.001 0.000 0.265 225 N C 0.518 175.982 175.510 -0.077 0.000 1.138 225 N CA 0.928 53.954 53.050 -0.040 0.000 0.956 225 N CB 1.420 39.888 38.487 -0.032 0.000 1.067 225 N HN 0.919 nan 8.380 nan 0.000 0.474 226 V N 1.894 121.714 119.914 -0.156 0.000 2.567 226 V HA 0.622 4.743 4.120 0.001 0.000 0.289 226 V C 0.549 176.258 176.094 -0.640 0.000 1.049 226 V CA -0.265 61.824 62.300 -0.351 0.000 0.969 226 V CB 0.617 32.203 31.823 -0.395 0.000 0.995 226 V HN 0.602 nan 8.190 nan 0.000 0.471 227 R N 1.674 121.863 120.500 -0.519 0.000 2.747 227 R HA 0.785 5.126 4.340 0.001 0.000 0.272 227 R C -0.765 175.497 176.300 -0.063 0.000 1.032 227 R CA 0.045 55.964 56.100 -0.301 0.000 0.896 227 R CB 2.392 32.669 30.300 -0.037 0.000 1.253 227 R HN 0.966 nan 8.270 nan 0.000 0.461 228 T N -3.057 111.618 114.554 0.202 0.000 2.838 228 T HA 0.263 4.613 4.350 0.001 0.000 0.292 228 T C -0.033 174.765 174.700 0.164 0.000 1.113 228 T CA -0.767 61.465 62.100 0.220 0.000 1.008 228 T CB 1.497 70.575 68.868 0.349 0.000 1.259 228 T HN 0.363 nan 8.240 nan 0.000 0.520 229 D N 0.148 120.590 120.400 0.069 0.000 2.310 229 D HA 0.018 4.658 4.640 0.001 0.000 0.212 229 D C 1.542 177.832 176.300 -0.016 0.000 0.965 229 D CA 0.919 54.926 54.000 0.012 0.000 0.879 229 D CB 0.105 40.892 40.800 -0.022 0.000 0.921 229 D HN 0.722 nan 8.370 nan 0.000 0.510 230 E N -0.932 119.254 120.200 -0.024 0.000 2.442 230 E HA 0.004 4.355 4.350 0.001 0.000 0.195 230 E C 0.059 176.499 176.600 -0.267 0.000 1.030 230 E CA 0.259 56.559 56.400 -0.167 0.000 0.869 230 E CB 0.276 29.842 29.700 -0.224 0.000 0.857 230 E HN 0.429 nan 8.360 nan 0.000 0.505 231 H N -0.488 118.607 119.070 0.043 0.000 2.544 231 H HA 0.258 4.815 4.556 0.001 0.000 0.342 231 H C -0.555 174.793 175.328 0.034 0.000 1.185 231 H CA -1.032 55.065 56.048 0.082 0.000 1.264 231 H CB 0.961 30.826 29.762 0.172 0.000 1.607 231 H HN -0.064 nan 8.280 nan 0.000 0.550 232 L N 2.103 123.429 121.223 0.172 0.000 2.499 232 L HA 0.037 4.377 4.340 0.001 0.000 0.273 232 L C -1.055 175.919 176.870 0.175 0.000 1.195 232 L CA 0.182 55.057 54.840 0.058 0.000 0.882 232 L CB -0.345 41.730 42.059 0.027 0.000 1.133 232 L HN 0.563 nan 8.230 nan 0.000 0.483 233 Y N 6.564 126.877 120.300 0.022 0.000 2.328 233 Y HA 0.548 5.099 4.550 0.001 0.000 0.337 233 Y C -0.662 175.282 175.900 0.073 0.000 0.966 233 Y CA -1.117 57.012 58.100 0.047 0.000 1.136 233 Y CB 1.288 39.760 38.460 0.021 0.000 1.170 233 Y HN 0.723 nan 8.280 nan 0.000 0.470 234 M N 6.993 126.249 119.600 -0.573 0.000 2.181 234 M HA 0.358 4.838 4.480 0.001 0.000 0.323 234 M C -1.295 174.557 176.300 -0.746 0.000 1.004 234 M CA -0.548 54.469 55.300 -0.472 0.000 0.941 234 M CB 0.827 33.415 32.600 -0.019 0.000 1.579 234 M HN 0.721 nan 8.290 nan 0.000 0.427 235 N N 3.547 121.891 118.700 -0.592 0.000 2.602 235 N HA 0.222 4.963 4.740 0.001 0.000 0.238 235 N C 0.839 176.328 175.510 -0.035 0.000 1.084 235 N CA 0.237 53.144 53.050 -0.238 0.000 0.952 235 N CB 1.003 39.487 38.487 -0.005 0.000 1.244 235 N HN 0.959 nan 8.380 nan 0.000 0.512 236 G N 2.506 111.286 108.800 -0.033 0.000 2.469 236 G HA2 -0.292 3.668 3.960 0.001 0.000 0.219 236 G HA3 -0.292 3.668 3.960 0.001 0.000 0.219 236 G C 1.357 176.292 174.900 0.060 0.000 1.150 236 G CA 1.071 46.182 45.100 0.019 0.000 0.763 236 G HN 0.629 nan 8.290 nan 0.000 0.561 237 A N 0.483 123.336 122.820 0.055 0.000 1.877 237 A HA -0.033 4.287 4.320 0.001 0.000 0.216 237 A C 2.272 179.920 177.584 0.108 0.000 1.186 237 A CA 1.987 54.068 52.037 0.073 0.000 0.620 237 A CB -0.326 18.713 19.000 0.065 0.000 0.822 237 A HN 0.295 nan 8.150 nan 0.000 0.443 238 E N -0.185 120.095 120.200 0.134 0.000 2.072 238 E HA -0.105 4.246 4.350 0.001 0.000 0.191 238 E C 2.246 178.999 176.600 0.256 0.000 0.985 238 E CA 1.307 57.826 56.400 0.199 0.000 0.801 238 E CB -0.581 29.253 29.700 0.224 0.000 0.750 238 E HN 0.380 nan 8.360 nan 0.000 0.452 239 V N 1.775 121.840 119.914 0.251 0.000 2.343 239 V HA -0.248 3.872 4.120 0.001 0.000 0.247 239 V C 2.529 178.754 176.094 0.217 0.000 1.051 239 V CA 1.874 64.347 62.300 0.289 0.000 1.036 239 V CB -0.500 31.499 31.823 0.294 0.000 0.654 239 V HN 0.281 nan 8.190 nan 0.000 0.451 240 M N 0.153 119.844 119.600 0.151 0.000 2.117 240 M HA -0.159 4.322 4.480 0.001 0.000 0.262 240 M C 2.183 178.494 176.300 0.019 0.000 1.065 240 M CA 2.253 57.610 55.300 0.095 0.000 1.114 240 M CB -0.305 32.367 32.600 0.120 0.000 1.361 240 M HN 0.321 nan 8.290 nan 0.000 0.408 241 A N 0.508 123.360 122.820 0.052 0.000 1.883 241 A HA -0.231 4.089 4.320 0.001 0.000 0.217 241 A C 1.947 179.505 177.584 -0.043 0.000 1.186 241 A CA 1.929 53.977 52.037 0.020 0.000 0.624 241 A CB -1.370 17.674 19.000 0.073 0.000 0.822 241 A HN 0.758 nan 8.150 nan 0.000 0.444 242 F N 1.514 121.358 119.950 -0.176 0.000 2.095 242 F HA -0.169 4.359 4.527 0.001 0.000 0.298 242 F C 2.373 177.924 175.800 -0.414 0.000 1.104 242 F CA 2.003 59.773 58.000 -0.382 0.000 1.232 242 F CB -0.752 37.720 39.000 -0.880 0.000 0.987 242 F HN 0.169 nan 8.300 nan 0.000 0.475 243 S N 1.259 116.462 115.700 -0.828 0.000 2.370 243 S HA -0.160 4.311 4.470 0.001 0.000 0.226 243 S C 2.115 176.287 174.600 -0.714 0.000 1.033 243 S CA 1.690 59.331 58.200 -0.933 0.000 1.011 243 S CB -0.657 62.307 63.200 -0.392 0.000 0.852 243 S HN 0.445 nan 8.310 nan 0.000 0.457 244 L N 0.784 121.751 121.223 -0.426 0.000 2.156 244 L HA -0.056 4.285 4.340 0.001 0.000 0.208 244 L C 2.690 179.368 176.870 -0.319 0.000 1.095 244 L CA 1.016 55.666 54.840 -0.317 0.000 0.770 244 L CB -0.554 41.391 42.059 -0.190 0.000 0.914 244 L HN 0.319 nan 8.230 nan 0.000 0.439 245 A N -0.546 122.074 122.820 -0.334 0.000 1.897 245 A HA -0.121 4.200 4.320 0.001 0.000 0.215 245 A C 2.192 179.555 177.584 -0.368 0.000 1.181 245 A CA 1.238 53.109 52.037 -0.276 0.000 0.620 245 A CB -0.119 18.766 19.000 -0.191 0.000 0.821 245 A HN 0.306 nan 8.150 nan 0.000 0.443 246 E N -0.548 119.268 120.200 -0.641 0.000 2.251 246 E HA 0.039 4.390 4.350 0.001 0.000 0.194 246 E C 2.174 178.408 176.600 -0.610 0.000 0.964 246 E CA 0.826 56.772 56.400 -0.757 0.000 0.868 246 E CB -0.289 28.522 29.700 -1.483 0.000 0.828 246 E HN 0.360 nan 8.360 nan 0.000 0.481 247 V N 2.107 121.622 119.914 -0.665 0.000 2.270 247 V HA -0.153 3.968 4.120 0.001 0.000 0.245 247 V C -0.770 175.173 176.094 -0.251 0.000 1.043 247 V CA 1.854 63.861 62.300 -0.487 0.000 1.014 247 V CB -1.619 29.738 31.823 -0.777 0.000 0.645 247 V HN 0.136 nan 8.190 nan 0.000 0.447 248 P HA -0.168 nan 4.420 nan 0.000 0.215 248 P C 1.746 178.990 177.300 -0.094 0.000 1.153 248 P CA 1.456 64.463 63.100 -0.155 0.000 0.853 248 P CB -0.082 31.516 31.700 -0.170 0.000 0.788 249 R N -0.369 120.070 120.500 -0.103 0.000 2.083 249 R HA -0.139 4.201 4.340 0.001 0.000 0.237 249 R C 2.195 178.511 176.300 0.027 0.000 1.137 249 R CA 1.883 57.961 56.100 -0.037 0.000 0.951 249 R CB -0.897 29.376 30.300 -0.045 0.000 0.851 249 R HN 0.099 nan 8.270 nan 0.000 0.434 250 A N 0.301 123.153 122.820 0.054 0.000 1.898 250 A HA -0.065 4.256 4.320 0.001 0.000 0.216 250 A C 2.299 179.932 177.584 0.082 0.000 1.181 250 A CA 1.531 53.654 52.037 0.143 0.000 0.620 250 A CB -0.724 18.449 19.000 0.288 0.000 0.819 250 A HN 0.502 nan 8.150 nan 0.000 0.442 251 A N 0.255 123.108 122.820 0.056 0.000 1.883 251 A HA -0.221 4.099 4.320 0.001 0.000 0.217 251 A C 1.788 179.411 177.584 0.066 0.000 1.186 251 A CA 1.964 54.049 52.037 0.079 0.000 0.624 251 A CB -0.631 18.425 19.000 0.093 0.000 0.822 251 A HN 0.471 nan 8.150 nan 0.000 0.444 252 D N -0.952 119.469 120.400 0.034 0.000 2.117 252 D HA -0.145 4.496 4.640 0.001 0.000 0.197 252 D C 2.091 178.408 176.300 0.028 0.000 0.987 252 D CA 1.419 55.435 54.000 0.027 0.000 0.829 252 D CB -0.325 40.478 40.800 0.006 0.000 0.961 252 D HN 0.536 nan 8.370 nan 0.000 0.460 253 R N 0.176 120.696 120.500 0.034 0.000 2.092 253 R HA -0.114 4.226 4.340 0.001 0.000 0.231 253 R C 2.216 178.524 176.300 0.014 0.000 1.119 253 R CA 0.680 56.799 56.100 0.032 0.000 0.970 253 R CB -0.293 30.039 30.300 0.054 0.000 0.864 253 R HN 0.081 nan 8.270 nan 0.000 0.440 254 L N 0.928 122.156 121.223 0.009 0.000 2.056 254 L HA -0.094 4.246 4.340 0.001 0.000 0.207 254 L C 1.875 178.730 176.870 -0.025 0.000 1.078 254 L CA 1.630 56.455 54.840 -0.026 0.000 0.749 254 L CB -0.464 41.573 42.059 -0.037 0.000 0.901 254 L HN 0.249 nan 8.230 nan 0.000 0.433 255 L N -0.663 120.562 121.223 0.003 0.000 2.046 255 L HA -0.198 4.143 4.340 0.001 0.000 0.208 255 L C 2.653 179.523 176.870 -0.000 0.000 1.077 255 L CA 1.255 56.099 54.840 0.006 0.000 0.747 255 L CB -0.940 41.142 42.059 0.038 0.000 0.896 255 L HN 0.380 nan 8.230 nan 0.000 0.432 256 A N -0.086 122.737 122.820 0.005 0.000 1.898 256 A HA -0.218 4.103 4.320 0.001 0.000 0.216 256 A C 2.199 179.781 177.584 -0.002 0.000 1.181 256 A CA 1.551 53.591 52.037 0.004 0.000 0.620 256 A CB -0.701 18.305 19.000 0.010 0.000 0.819 256 A HN 0.314 nan 8.150 nan 0.000 0.442 257 L N -0.165 121.053 121.223 -0.008 0.000 2.042 257 L HA -0.108 4.233 4.340 0.001 0.000 0.210 257 L C 2.475 179.333 176.870 -0.020 0.000 1.076 257 L CA 2.365 57.196 54.840 -0.014 0.000 0.749 257 L CB -0.613 41.429 42.059 -0.027 0.000 0.893 257 L HN 0.325 nan 8.230 nan 0.000 0.432 258 A N -1.175 121.627 122.820 -0.030 0.000 2.169 258 A HA 0.347 4.668 4.320 0.001 0.000 0.212 258 A C 1.645 179.215 177.584 -0.023 0.000 1.153 258 A CA 0.617 52.633 52.037 -0.035 0.000 0.756 258 A CB -0.965 18.002 19.000 -0.055 0.000 0.813 258 A HN 0.877 nan 8.150 nan 0.000 0.471 259 G N -0.543 108.249 108.800 -0.014 0.000 2.273 259 G HA2 -0.230 3.731 3.960 0.001 0.000 0.280 259 G HA3 -0.230 3.731 3.960 0.001 0.000 0.280 259 G C -0.165 174.730 174.900 -0.009 0.000 1.047 259 G CA 0.654 45.749 45.100 -0.008 0.000 0.869 259 G HN 0.648 nan 8.290 nan 0.000 0.502 260 E N 0.560 120.754 120.200 -0.010 0.000 2.176 260 E HA 0.575 4.926 4.350 0.001 0.000 0.267 260 E C -1.986 174.616 176.600 0.004 0.000 0.893 260 E CA -2.135 54.258 56.400 -0.011 0.000 0.761 260 E CB 2.086 31.769 29.700 -0.028 0.000 1.133 260 E HN 0.156 nan 8.360 nan 0.000 0.409 261 P HA 0.054 nan 4.420 nan 0.000 0.271 261 P C -0.015 177.310 177.300 0.042 0.000 1.218 261 P CA -0.121 62.993 63.100 0.024 0.000 0.780 261 P CB 0.839 32.551 31.700 0.020 0.000 0.901 262 R N 1.597 122.141 120.500 0.073 0.000 2.189 262 R HA -0.134 4.206 4.340 0.001 0.000 0.223 262 R C 0.895 177.287 176.300 0.153 0.000 1.092 262 R CA 1.340 57.531 56.100 0.152 0.000 0.989 262 R CB -0.616 29.788 30.300 0.173 0.000 0.876 262 R HN 0.289 nan 8.270 nan 0.000 0.457 263 E N 1.297 121.550 120.200 0.089 0.000 2.204 263 E HA -0.106 4.245 4.350 0.001 0.000 0.194 263 E C 1.156 177.787 176.600 0.052 0.000 0.989 263 E CA 1.107 57.552 56.400 0.076 0.000 0.824 263 E CB -0.119 29.612 29.700 0.052 0.000 0.756 263 E HN 0.400 nan 8.360 nan 0.000 0.477 264 N N 0.003 118.719 118.700 0.025 0.000 2.550 264 N HA -0.035 4.706 4.740 0.001 0.000 0.186 264 N C -0.356 175.125 175.510 -0.050 0.000 1.110 264 N CA 0.467 53.513 53.050 -0.006 0.000 0.912 264 N CB 0.173 38.651 38.487 -0.015 0.000 0.968 264 N HN 0.104 nan 8.380 nan 0.000 0.448 265 I N 1.190 121.711 120.570 -0.081 0.000 2.352 265 I HA 0.043 4.214 4.170 0.001 0.000 0.290 265 I C 0.798 176.806 176.117 -0.183 0.000 1.036 265 I CA -0.172 60.975 61.300 -0.254 0.000 1.336 265 I CB 1.089 38.696 38.000 -0.655 0.000 1.407 265 I HN -0.023 nan 8.210 nan 0.000 0.497 266 D N 4.638 124.941 120.400 -0.161 0.000 2.213 266 D HA 0.017 4.657 4.640 0.001 0.000 0.205 266 D C 0.091 176.335 176.300 -0.093 0.000 0.961 266 D CA 1.118 55.073 54.000 -0.075 0.000 0.853 266 D CB 0.514 41.289 40.800 -0.042 0.000 0.967 266 D HN 0.440 nan 8.370 nan 0.000 0.496 267 C N 0.451 119.632 119.300 -0.199 0.000 2.701 267 C HA 0.407 4.868 4.460 0.001 0.000 0.336 267 C C -0.798 174.017 174.990 -0.292 0.000 1.123 267 C CA -1.038 57.892 59.018 -0.146 0.000 1.326 267 C CB 0.572 28.241 27.740 -0.119 0.000 1.833 267 C HN 0.009 nan 8.230 nan 0.000 0.473 268 F N 2.348 122.237 119.950 -0.101 0.000 2.334 268 F HA 0.452 4.980 4.527 0.001 0.000 0.367 268 F C 0.306 175.945 175.800 -0.270 0.000 1.115 268 F CA -0.518 57.405 58.000 -0.129 0.000 1.116 268 F CB 0.993 39.964 39.000 -0.049 0.000 1.230 268 F HN 0.262 nan 8.300 nan 0.000 0.484 269 V N 5.771 125.629 119.914 -0.092 0.000 2.333 269 V HA 0.309 4.430 4.120 0.001 0.000 0.274 269 V C -0.115 175.929 176.094 -0.083 0.000 1.028 269 V CA -0.573 61.641 62.300 -0.144 0.000 0.851 269 V CB 0.816 32.574 31.823 -0.109 0.000 1.000 269 V HN 0.441 nan 8.190 nan 0.000 0.456 270 L N 3.553 124.679 121.223 -0.161 0.000 2.334 270 L HA 0.487 4.828 4.340 0.001 0.000 0.275 270 L C 0.313 177.196 176.870 0.021 0.000 1.036 270 L CA -0.613 54.253 54.840 0.044 0.000 0.807 270 L CB 0.839 42.942 42.059 0.072 0.000 1.231 270 L HN 0.753 nan 8.230 nan 0.000 0.438 271 H N 2.952 121.992 119.070 -0.051 0.000 3.195 271 H HA -0.048 4.509 4.556 0.001 0.000 0.302 271 H C -0.465 174.748 175.328 -0.192 0.000 0.950 271 H CA 0.447 56.331 56.048 -0.273 0.000 1.398 271 H CB 0.488 29.821 29.762 -0.715 0.000 1.377 271 H HN 0.363 nan 8.280 nan 0.000 0.572 272 Q N 5.152 124.601 119.800 -0.585 0.000 3.027 272 Q HA 0.196 4.537 4.340 0.001 0.000 0.260 272 Q C 1.100 176.741 176.000 -0.600 0.000 1.379 272 Q CA 0.363 55.907 55.803 -0.433 0.000 1.038 272 Q CB 0.615 29.223 28.738 -0.217 0.000 1.578 272 Q HN 0.835 nan 8.270 nan 0.000 0.571 273 A N 3.079 125.456 122.820 -0.738 0.000 1.902 273 A HA -0.141 4.180 4.320 0.001 0.000 0.217 273 A C 0.689 178.152 177.584 -0.201 0.000 1.181 273 A CA 1.857 53.624 52.037 -0.449 0.000 0.623 273 A CB -0.120 18.807 19.000 -0.121 0.000 0.818 273 A HN 0.807 nan 8.150 nan 0.000 0.443 274 N N -5.355 113.273 118.700 -0.120 0.000 4.574 274 N HA 0.073 4.814 4.740 0.001 0.000 0.208 274 N C -0.280 175.238 175.510 0.012 0.000 1.237 274 N CA -0.014 52.998 53.050 -0.062 0.000 0.836 274 N CB 0.234 38.687 38.487 -0.057 0.000 1.504 274 N HN 0.023 nan 8.380 nan 0.000 0.492 275 R N -0.642 119.875 120.500 0.028 0.000 2.115 275 R HA 0.059 4.400 4.340 0.001 0.000 0.230 275 R C 1.216 177.560 176.300 0.074 0.000 1.111 275 R CA 1.420 57.548 56.100 0.046 0.000 0.976 275 R CB -0.344 29.976 30.300 0.033 0.000 0.870 275 R HN 0.552 nan 8.270 nan 0.000 0.445 276 F N 0.443 120.381 119.950 -0.021 0.000 2.113 276 F HA -0.188 4.340 4.527 0.001 0.000 0.297 276 F C 2.219 178.011 175.800 -0.013 0.000 1.103 276 F CA 1.741 59.731 58.000 -0.017 0.000 1.248 276 F CB -0.191 38.800 39.000 -0.014 0.000 0.999 276 F HN 0.032 nan 8.300 nan 0.000 0.475 277 M N 0.371 120.090 119.600 0.199 0.000 2.086 277 M HA -0.175 4.306 4.480 0.001 0.000 0.261 277 M C 1.913 178.235 176.300 0.038 0.000 1.067 277 M CA 1.876 57.248 55.300 0.120 0.000 1.116 277 M CB -0.758 31.943 32.600 0.169 0.000 1.348 277 M HN 0.244 nan 8.290 nan 0.000 0.407 278 L N -0.515 120.758 121.223 0.082 0.000 2.046 278 L HA -0.231 4.109 4.340 0.001 0.000 0.208 278 L C 2.066 178.937 176.870 0.002 0.000 1.077 278 L CA 1.228 56.178 54.840 0.184 0.000 0.747 278 L CB -1.091 41.128 42.059 0.268 0.000 0.896 278 L HN 0.258 nan 8.230 nan 0.000 0.432 279 D N 0.339 120.665 120.400 -0.123 0.000 2.104 279 D HA -0.198 4.443 4.640 0.001 0.000 0.194 279 D C 2.224 178.324 176.300 -0.334 0.000 0.994 279 D CA 1.654 55.494 54.000 -0.268 0.000 0.830 279 D CB -0.127 40.512 40.800 -0.267 0.000 0.959 279 D HN 0.327 nan 8.370 nan 0.000 0.452 280 A N 0.369 122.981 122.820 -0.346 0.000 1.933 280 A HA -0.112 4.208 4.320 0.001 0.000 0.218 280 A C 2.406 179.839 177.584 -0.252 0.000 1.175 280 A CA 0.922 52.764 52.037 -0.325 0.000 0.628 280 A CB -0.694 18.104 19.000 -0.337 0.000 0.814 280 A HN 0.210 nan 8.150 nan 0.000 0.444 281 L N -1.379 119.723 121.223 -0.201 0.000 2.072 281 L HA -0.118 4.223 4.340 0.001 0.000 0.205 281 L C 2.784 179.492 176.870 -0.269 0.000 1.079 281 L CA 1.537 56.271 54.840 -0.176 0.000 0.752 281 L CB -0.437 41.594 42.059 -0.047 0.000 0.906 281 L HN 0.426 nan 8.230 nan 0.000 0.436 282 R N 0.818 121.008 120.500 -0.518 0.000 2.091 282 R HA -0.225 4.116 4.340 0.001 0.000 0.238 282 R C 2.635 178.622 176.300 -0.521 0.000 1.136 282 R CA 2.158 57.703 56.100 -0.924 0.000 0.959 282 R CB -0.179 29.192 30.300 -1.550 0.000 0.856 282 R HN 0.251 nan 8.270 nan 0.000 0.437 283 K N 1.547 121.708 120.400 -0.398 0.000 2.002 283 K HA -0.198 4.122 4.320 0.001 0.000 0.209 283 K C 1.948 178.406 176.600 -0.235 0.000 1.048 283 K CA 1.875 57.992 56.287 -0.284 0.000 0.930 283 K CB -0.722 31.631 32.500 -0.245 0.000 0.714 283 K HN 0.376 nan 8.250 nan 0.000 0.438 284 K N -0.522 119.743 120.400 -0.225 0.000 2.209 284 K HA -0.005 4.316 4.320 0.001 0.000 0.204 284 K C 2.120 178.607 176.600 -0.188 0.000 1.048 284 K CA 1.589 57.764 56.287 -0.186 0.000 0.940 284 K CB -0.172 32.221 32.500 -0.178 0.000 0.729 284 K HN 0.439 nan 8.250 nan 0.000 0.451 285 M N 0.193 119.657 119.600 -0.227 0.000 2.556 285 M HA 0.046 4.526 4.480 0.001 0.000 0.245 285 M C 0.736 176.885 176.300 -0.253 0.000 1.128 285 M CA 0.887 56.047 55.300 -0.234 0.000 1.069 285 M CB 0.637 33.083 32.600 -0.256 0.000 1.469 285 M HN 0.183 nan 8.290 nan 0.000 0.494 286 K N 1.021 121.276 120.400 -0.240 0.000 3.071 286 K HA -0.177 4.144 4.320 0.001 0.000 0.265 286 K C -0.330 176.131 176.600 -0.231 0.000 1.060 286 K CA 1.122 57.286 56.287 -0.205 0.000 0.767 286 K CB -3.266 29.145 32.500 -0.148 0.000 1.241 286 K HN 0.547 nan 8.250 nan 0.000 0.486 287 I N 0.655 121.037 120.570 -0.313 0.000 2.331 287 I HA 0.341 4.512 4.170 0.001 0.000 0.292 287 I C -1.935 174.050 176.117 -0.219 0.000 0.998 287 I CA -2.589 58.527 61.300 -0.307 0.000 1.267 287 I CB 1.757 39.527 38.000 -0.384 0.000 1.386 287 I HN 0.079 nan 8.210 nan 0.000 0.476 288 P HA 0.127 nan 4.420 nan 0.000 0.269 288 P C 0.760 178.022 177.300 -0.063 0.000 1.209 288 P CA -0.024 63.035 63.100 -0.068 0.000 0.776 288 P CB 0.612 32.328 31.700 0.027 0.000 0.876 289 E N 2.097 122.287 120.200 -0.015 0.000 2.209 289 E HA -0.271 4.079 4.350 0.001 0.000 0.196 289 E C 1.624 178.290 176.600 0.110 0.000 0.993 289 E CA 1.858 58.279 56.400 0.035 0.000 0.819 289 E CB -1.576 28.137 29.700 0.021 0.000 0.745 289 E HN 0.804 nan 8.360 nan 0.000 0.477 290 H N -0.418 118.693 119.070 0.068 0.000 2.524 290 H HA 0.159 4.716 4.556 0.001 0.000 0.282 290 H C 1.253 176.642 175.328 0.102 0.000 1.016 290 H CA 1.222 57.312 56.048 0.070 0.000 1.270 290 H CB 0.084 29.872 29.762 0.044 0.000 1.394 290 H HN 0.378 nan 8.280 nan 0.000 0.568 291 K N -0.178 120.025 120.400 -0.328 0.000 2.397 291 K HA 0.100 4.421 4.320 0.001 0.000 0.202 291 K C -0.836 175.859 176.600 0.159 0.000 1.022 291 K CA -0.217 56.004 56.287 -0.110 0.000 1.141 291 K CB 0.455 32.906 32.500 -0.082 0.000 0.857 291 K HN 0.112 nan 8.250 nan 0.000 0.514 292 F N 2.874 122.810 119.950 -0.024 0.000 2.872 292 F HA 0.240 4.768 4.527 0.001 0.000 0.365 292 F C -2.528 173.269 175.800 -0.005 0.000 1.296 292 F CA -2.309 55.693 58.000 0.004 0.000 1.199 292 F CB 1.107 40.081 39.000 -0.042 0.000 1.687 292 F HN -0.132 nan 8.300 nan 0.000 0.604 293 P HA 0.104 nan 4.420 nan 0.000 0.268 293 P C -0.830 176.451 177.300 -0.032 0.000 1.204 293 P CA 0.127 63.212 63.100 -0.024 0.000 0.768 293 P CB 1.770 33.426 31.700 -0.075 0.000 0.842 294 V N 5.284 125.215 119.914 0.028 0.000 2.357 294 V HA 0.215 4.335 4.120 0.001 0.000 0.281 294 V C 0.834 176.918 176.094 -0.017 0.000 1.015 294 V CA -0.109 62.201 62.300 0.017 0.000 0.827 294 V CB 0.967 32.831 31.823 0.068 0.000 1.018 294 V HN 0.471 nan 8.190 nan 0.000 0.432 295 L N 5.262 126.458 121.223 -0.045 0.000 3.229 295 L HA 0.271 4.612 4.340 0.001 0.000 0.286 295 L C 1.370 178.210 176.870 -0.051 0.000 1.239 295 L CA 0.043 54.858 54.840 -0.041 0.000 1.035 295 L CB 0.633 42.667 42.059 -0.042 0.000 1.408 295 L HN 0.667 nan 8.230 nan 0.000 0.593 296 M N -1.969 117.588 119.600 -0.073 0.000 2.475 296 M HA 0.163 4.644 4.480 0.001 0.000 0.261 296 M C 1.163 177.398 176.300 -0.107 0.000 1.177 296 M CA 0.625 55.878 55.300 -0.079 0.000 0.979 296 M CB -0.283 32.261 32.600 -0.092 0.000 1.482 296 M HN 0.208 nan 8.290 nan 0.000 0.484 297 E N 1.470 121.568 120.200 -0.169 0.000 2.114 297 E HA -0.249 4.101 4.350 0.001 0.000 0.199 297 E C 0.657 177.043 176.600 -0.357 0.000 1.008 297 E CA 2.020 58.230 56.400 -0.317 0.000 0.810 297 E CB -0.106 29.291 29.700 -0.505 0.000 0.739 297 E HN 0.829 nan 8.360 nan 0.000 0.456 298 H N -2.424 116.632 119.070 -0.025 0.000 2.586 298 H HA 0.139 4.696 4.556 0.001 0.000 0.273 298 H C 1.444 176.753 175.328 -0.031 0.000 0.997 298 H CA 0.442 56.475 56.048 -0.024 0.000 1.177 298 H CB 0.504 30.252 29.762 -0.023 0.000 1.471 298 H HN 0.330 nan 8.280 nan 0.000 0.538 299 C N -2.788 116.534 119.300 0.037 0.000 3.730 299 C HA 0.733 5.193 4.460 0.001 0.000 0.397 299 C C 1.378 176.361 174.990 -0.012 0.000 1.468 299 C CA 0.060 59.083 59.018 0.009 0.000 1.931 299 C CB 0.104 27.841 27.740 -0.004 0.000 2.773 299 C HN 0.651 nan 8.230 nan 0.000 0.692 300 G N 2.225 111.003 108.800 -0.036 0.000 2.698 300 G HA2 -0.163 3.798 3.960 0.001 0.000 0.233 300 G HA3 -0.163 3.798 3.960 0.001 0.000 0.233 300 G C -0.561 174.308 174.900 -0.052 0.000 1.352 300 G CA 0.107 45.174 45.100 -0.055 0.000 0.879 300 G HN 0.837 nan 8.290 nan 0.000 0.567 301 N N 1.104 119.767 118.700 -0.061 0.000 2.402 301 N HA 0.352 5.093 4.740 0.001 0.000 0.252 301 N C 1.442 177.018 175.510 0.109 0.000 1.118 301 N CA 0.717 53.763 53.050 -0.007 0.000 0.945 301 N CB 0.426 38.856 38.487 -0.095 0.000 1.147 301 N HN 0.990 nan 8.380 nan 0.000 0.495 302 T N 0.245 114.831 114.554 0.052 0.000 3.244 302 T HA 0.196 4.546 4.350 0.001 0.000 0.254 302 T C 1.254 175.929 174.700 -0.041 0.000 1.024 302 T CA -0.074 62.032 62.100 0.010 0.000 0.920 302 T CB -0.515 68.345 68.868 -0.014 0.000 1.042 302 T HN 0.243 nan 8.240 nan 0.000 0.572 303 V N 1.219 121.118 119.914 -0.024 0.000 0.688 303 V HA -0.391 3.729 4.120 0.001 0.000 0.092 303 V C 2.324 178.362 176.094 -0.093 0.000 0.811 303 V CA 2.033 64.237 62.300 -0.159 0.000 3.105 303 V CB -2.298 29.223 31.823 -0.503 0.000 0.209 303 V HN 0.731 nan 8.190 nan 0.000 0.128 304 S N -0.181 115.479 115.700 -0.068 0.000 2.453 304 S HA -0.063 4.408 4.470 0.001 0.000 0.231 304 S C 1.368 175.972 174.600 0.006 0.000 1.005 304 S CA 1.619 59.824 58.200 0.008 0.000 0.949 304 S CB -0.093 63.149 63.200 0.069 0.000 0.774 304 S HN 0.847 nan 8.310 nan 0.000 0.510 305 S N 1.831 117.513 115.700 -0.030 0.000 2.603 305 S HA 0.029 4.500 4.470 0.001 0.000 0.220 305 S C 1.955 176.487 174.600 -0.113 0.000 0.967 305 S CA 0.754 58.906 58.200 -0.081 0.000 0.920 305 S CB -0.440 62.731 63.200 -0.047 0.000 0.773 305 S HN 0.908 nan 8.310 nan 0.000 0.529 306 T N 1.511 116.036 114.554 -0.048 0.000 2.708 306 T HA -0.009 4.342 4.350 0.001 0.000 0.266 306 T C 1.717 176.350 174.700 -0.112 0.000 1.037 306 T CA 0.823 62.901 62.100 -0.036 0.000 1.146 306 T CB -0.609 68.309 68.868 0.084 0.000 0.865 306 T HN 0.280 nan 8.240 nan 0.000 0.435 307 L N 1.582 122.715 121.223 -0.150 0.000 1.994 307 L HA 0.009 4.350 4.340 0.001 0.000 0.208 307 L C 0.008 176.655 176.870 -0.373 0.000 1.071 307 L CA 1.439 56.151 54.840 -0.212 0.000 0.745 307 L CB -1.485 40.514 42.059 -0.100 0.000 0.892 307 L HN 0.258 nan 8.230 nan 0.000 0.431 308 P HA -0.160 nan 4.420 nan 0.000 0.217 308 P C 1.944 179.097 177.300 -0.244 0.000 1.150 308 P CA 1.429 64.205 63.100 -0.541 0.000 0.832 308 P CB 0.070 31.372 31.700 -0.664 0.000 0.787 309 L N -0.446 120.659 121.223 -0.196 0.000 2.046 309 L HA -0.151 4.190 4.340 0.001 0.000 0.208 309 L C 2.790 179.597 176.870 -0.105 0.000 1.077 309 L CA 1.650 56.420 54.840 -0.116 0.000 0.747 309 L CB -1.246 40.759 42.059 -0.090 0.000 0.896 309 L HN -0.054 nan 8.230 nan 0.000 0.432 310 A N 0.234 122.980 122.820 -0.122 0.000 1.883 310 A HA -0.191 4.129 4.320 0.001 0.000 0.217 310 A C 2.249 179.762 177.584 -0.118 0.000 1.186 310 A CA 1.556 53.527 52.037 -0.110 0.000 0.624 310 A CB -0.806 18.123 19.000 -0.118 0.000 0.822 310 A HN 0.350 nan 8.150 nan 0.000 0.444 311 L N -0.831 120.306 121.223 -0.145 0.000 2.042 311 L HA -0.234 4.106 4.340 0.001 0.000 0.210 311 L C 2.705 179.488 176.870 -0.144 0.000 1.076 311 L CA 1.911 56.649 54.840 -0.170 0.000 0.749 311 L CB -0.544 41.413 42.059 -0.169 0.000 0.893 311 L HN 0.616 nan 8.230 nan 0.000 0.432 312 E N -0.183 119.958 120.200 -0.098 0.000 2.058 312 E HA -0.223 4.127 4.350 0.001 0.000 0.194 312 E C 2.006 178.576 176.600 -0.050 0.000 0.997 312 E CA 1.970 58.336 56.400 -0.056 0.000 0.801 312 E CB 0.058 29.735 29.700 -0.040 0.000 0.746 312 E HN 0.405 nan 8.360 nan 0.000 0.450 313 T N 1.039 115.560 114.554 -0.054 0.000 2.684 313 T HA -0.199 4.152 4.350 0.001 0.000 0.267 313 T C 1.885 176.560 174.700 -0.042 0.000 1.036 313 T CA 1.817 63.894 62.100 -0.038 0.000 1.148 313 T CB -0.202 68.646 68.868 -0.033 0.000 0.863 313 T HN 0.226 nan 8.240 nan 0.000 0.436 314 M N 0.394 119.953 119.600 -0.069 0.000 2.149 314 M HA -0.101 4.379 4.480 0.001 0.000 0.261 314 M C 2.516 178.776 176.300 -0.068 0.000 1.064 314 M CA 1.633 56.888 55.300 -0.075 0.000 1.102 314 M CB -0.343 32.187 32.600 -0.116 0.000 1.369 314 M HN 0.126 nan 8.290 nan 0.000 0.408 315 R N 0.059 120.513 120.500 -0.077 0.000 2.066 315 R HA -0.065 4.276 4.340 0.001 0.000 0.232 315 R C 2.406 178.704 176.300 -0.004 0.000 1.131 315 R CA 1.516 57.595 56.100 -0.035 0.000 0.955 315 R CB -0.616 29.679 30.300 -0.009 0.000 0.851 315 R HN 0.376 nan 8.270 nan 0.000 0.432 316 A N 2.406 125.222 122.820 -0.007 0.000 1.933 316 A HA -0.198 4.123 4.320 0.001 0.000 0.218 316 A C 1.676 179.260 177.584 0.001 0.000 1.175 316 A CA 1.870 53.908 52.037 0.001 0.000 0.628 316 A CB -0.571 18.428 19.000 -0.002 0.000 0.814 316 A HN 0.508 nan 8.150 nan 0.000 0.444 317 N N -1.468 117.230 118.700 -0.004 0.000 2.398 317 N HA 0.274 5.015 4.740 0.001 0.000 0.188 317 N C 0.949 176.461 175.510 0.004 0.000 1.122 317 N CA 1.179 54.229 53.050 0.001 0.000 0.866 317 N CB -0.144 38.344 38.487 0.002 0.000 0.970 317 N HN 0.800 nan 8.380 nan 0.000 0.462 318 G N -0.709 108.093 108.800 0.003 0.000 2.176 318 G HA2 -0.336 3.625 3.960 0.001 0.000 0.253 318 G HA3 -0.336 3.625 3.960 0.001 0.000 0.253 318 G C 0.898 175.802 174.900 0.007 0.000 0.979 318 G CA 0.779 45.885 45.100 0.010 0.000 0.641 318 G HN 0.641 nan 8.290 nan 0.000 0.530 319 T N -2.300 112.252 114.554 -0.005 0.000 3.081 319 T HA 0.541 4.892 4.350 0.001 0.000 0.255 319 T C 0.663 175.346 174.700 -0.028 0.000 1.113 319 T CA 1.002 63.099 62.100 -0.005 0.000 1.082 319 T CB 0.607 69.473 68.868 -0.003 0.000 0.939 319 T HN 0.992 nan 8.240 nan 0.000 0.506 320 L N 1.606 122.797 121.223 -0.053 0.000 2.349 320 L HA 0.838 5.178 4.340 0.001 0.000 0.278 320 L C -0.784 176.076 176.870 -0.017 0.000 0.996 320 L CA -1.278 53.500 54.840 -0.103 0.000 0.825 320 L CB 1.222 43.123 42.059 -0.263 0.000 1.243 320 L HN 0.264 nan 8.230 nan 0.000 0.412 321 A N 4.376 127.236 122.820 0.066 0.000 2.515 321 A HA 0.831 5.152 4.320 0.001 0.000 0.296 321 A C -0.751 177.015 177.584 0.304 0.000 1.094 321 A CA -0.934 51.207 52.037 0.174 0.000 0.718 321 A CB 1.354 20.413 19.000 0.098 0.000 1.307 321 A HN 0.581 nan 8.150 nan 0.000 0.408 322 R N 0.015 120.677 120.500 0.271 0.000 2.640 322 R HA 0.328 4.669 4.340 0.001 0.000 0.270 322 R C 1.318 177.683 176.300 0.109 0.000 1.024 322 R CA 1.359 57.554 56.100 0.159 0.000 1.085 322 R CB -0.200 30.101 30.300 0.003 0.000 0.963 322 R HN 2.008 nan 8.270 nan 0.000 0.426 323 G N 1.145 109.996 108.800 0.084 0.000 2.225 323 G HA2 -0.306 3.655 3.960 0.001 0.000 0.254 323 G HA3 -0.306 3.655 3.960 0.001 0.000 0.254 323 G C 0.313 175.249 174.900 0.060 0.000 0.988 323 G CA 0.176 45.307 45.100 0.052 0.000 0.625 323 G HN 0.486 nan 8.290 nan 0.000 0.527 324 M N 0.813 120.471 119.600 0.096 0.000 2.239 324 M HA 0.305 4.786 4.480 0.001 0.000 0.348 324 M C 0.818 177.135 176.300 0.029 0.000 1.239 324 M CA -0.040 55.291 55.300 0.052 0.000 1.114 324 M CB 0.576 33.200 32.600 0.040 0.000 1.641 324 M HN 0.018 nan 8.290 nan 0.000 0.453 325 R N 4.362 124.846 120.500 -0.027 0.000 2.207 325 R HA 0.538 4.879 4.340 0.001 0.000 0.334 325 R C -1.419 174.797 176.300 -0.140 0.000 1.013 325 R CA -0.181 55.877 56.100 -0.070 0.000 0.858 325 R CB 0.018 30.269 30.300 -0.081 0.000 1.094 325 R HN 0.709 nan 8.270 nan 0.000 0.457 326 L N 3.888 125.026 121.223 -0.143 0.000 2.330 326 L HA 0.597 4.938 4.340 0.001 0.000 0.271 326 L C 0.311 177.028 176.870 -0.256 0.000 1.013 326 L CA -0.826 53.892 54.840 -0.204 0.000 0.816 326 L CB 1.944 43.924 42.059 -0.133 0.000 1.287 326 L HN 0.363 nan 8.230 nan 0.000 0.435 327 M N 3.417 122.814 119.600 -0.338 0.000 2.167 327 M HA 0.505 4.985 4.480 0.001 0.000 0.333 327 M C -1.617 174.614 176.300 -0.115 0.000 1.030 327 M CA -0.481 54.673 55.300 -0.243 0.000 0.963 327 M CB 1.260 33.691 32.600 -0.282 0.000 1.589 327 M HN 0.481 nan 8.290 nan 0.000 0.431 328 L N 6.275 127.459 121.223 -0.065 0.000 2.295 328 L HA 0.592 4.933 4.340 0.001 0.000 0.285 328 L C -1.170 175.750 176.870 0.083 0.000 1.035 328 L CA -0.705 54.149 54.840 0.023 0.000 0.806 328 L CB 1.485 43.581 42.059 0.061 0.000 1.214 328 L HN 0.719 nan 8.230 nan 0.000 0.426 329 L N 2.666 123.990 121.223 0.169 0.000 2.406 329 L HA 0.671 5.012 4.340 0.001 0.000 0.272 329 L C 0.021 177.136 176.870 0.409 0.000 0.980 329 L CA -0.346 54.668 54.840 0.290 0.000 0.831 329 L CB 2.081 44.325 42.059 0.308 0.000 1.253 329 L HN 0.673 nan 8.230 nan 0.000 0.406 330 G N 2.780 111.827 108.800 0.411 0.000 2.495 330 G HA2 0.813 4.774 3.960 0.001 0.000 0.318 330 G HA3 0.813 4.774 3.960 0.001 0.000 0.318 330 G C -1.372 173.824 174.900 0.492 0.000 1.257 330 G CA -0.394 44.878 45.100 0.287 0.000 0.962 330 G HN 0.457 nan 8.290 nan 0.000 0.483 331 F N -0.113 119.998 119.950 0.270 0.000 2.654 331 F HA 0.818 5.346 4.527 0.001 0.000 0.314 331 F C 0.197 176.203 175.800 0.345 0.000 1.116 331 F CA -0.484 57.753 58.000 0.396 0.000 1.017 331 F CB 1.267 40.413 39.000 0.243 0.000 1.285 331 F HN 1.168 nan 8.300 nan 0.000 0.448 332 G N 0.772 109.943 108.800 0.617 0.000 2.564 332 G HA2 0.360 4.321 3.960 0.001 0.000 0.139 332 G HA3 0.360 4.321 3.960 0.001 0.000 0.139 332 G C -1.314 173.807 174.900 0.368 0.000 1.147 332 G CA -0.158 45.207 45.100 0.441 0.000 1.031 332 G HN 1.392 nan 8.290 nan 0.000 0.482 333 V N 1.707 121.788 119.914 0.278 0.000 2.681 333 V HA 0.401 4.521 4.120 0.001 0.000 0.306 333 V C 1.345 177.548 176.094 0.182 0.000 1.077 333 V CA 2.854 65.288 62.300 0.224 0.000 1.224 333 V CB 0.613 32.543 31.823 0.179 0.000 0.879 333 V HN 2.666 nan 8.190 nan 0.000 0.494 334 G N 4.841 113.706 108.800 0.108 0.000 4.278 334 G HA2 -0.103 3.857 3.960 0.001 0.000 0.160 334 G HA3 -0.103 3.857 3.960 0.001 0.000 0.160 334 G C -0.266 174.597 174.900 -0.060 0.000 2.002 334 G CA -0.051 45.082 45.100 0.055 0.000 1.013 334 G HN 0.693 nan 8.290 nan 0.000 0.315 335 Y N 1.771 122.033 120.300 -0.063 0.000 2.550 335 Y HA 0.632 5.183 4.550 0.001 0.000 0.343 335 Y C 0.887 176.891 175.900 0.173 0.000 1.245 335 Y CA 0.100 58.124 58.100 -0.126 0.000 1.462 335 Y CB 1.333 39.447 38.460 -0.576 0.000 1.340 335 Y HN 0.335 nan 8.280 nan 0.000 0.604 336 S N 2.998 119.019 115.700 0.534 0.000 2.546 336 S HA 0.722 5.193 4.470 0.001 0.000 0.272 336 S C -1.745 173.383 174.600 0.879 0.000 1.140 336 S CA -0.664 57.858 58.200 0.537 0.000 0.920 336 S CB 0.293 63.656 63.200 0.271 0.000 1.083 336 S HN 0.666 nan 8.310 nan 0.000 0.476 337 W N 2.932 124.568 121.300 0.561 0.000 3.118 337 W HA 0.884 5.545 4.660 0.001 0.000 0.328 337 W C -1.212 175.542 176.519 0.391 0.000 1.239 337 W CA -0.821 56.831 57.345 0.512 0.000 1.176 337 W CB 0.763 30.515 29.460 0.487 0.000 1.433 337 W HN 0.912 nan 8.180 nan 0.000 0.562 338 A N 1.318 124.365 122.820 0.379 0.000 2.594 338 A HA 0.859 5.180 4.320 0.001 0.000 0.296 338 A C -0.923 176.752 177.584 0.152 0.000 1.061 338 A CA -0.276 51.805 52.037 0.072 0.000 0.689 338 A CB 1.136 19.963 19.000 -0.288 0.000 1.280 338 A HN 1.792 nan 8.150 nan 0.000 0.406 339 G N -0.792 108.027 108.800 0.031 0.000 2.612 339 G HA2 0.784 4.744 3.960 0.001 0.000 0.298 339 G HA3 0.784 4.744 3.960 0.001 0.000 0.298 339 G C -0.498 174.290 174.900 -0.187 0.000 1.336 339 G CA -0.006 45.094 45.100 0.000 0.000 0.953 339 G HN 2.281 nan 8.290 nan 0.000 0.482 340 C N 0.304 119.439 119.300 -0.276 0.000 3.239 340 C HA 0.821 5.282 4.460 0.001 0.000 0.317 340 C C -0.465 174.293 174.990 -0.387 0.000 1.310 340 C CA -1.194 57.469 59.018 -0.592 0.000 1.371 340 C CB 0.429 27.393 27.740 -1.293 0.000 1.714 340 C HN 0.765 nan 8.230 nan 0.000 0.473 341 L N 1.821 122.808 121.223 -0.394 0.000 2.357 341 L HA 0.811 5.152 4.340 0.001 0.000 0.273 341 L C -0.345 176.382 176.870 -0.238 0.000 1.080 341 L CA -0.489 54.195 54.840 -0.260 0.000 0.803 341 L CB 1.512 43.449 42.059 -0.204 0.000 1.174 341 L HN 0.661 nan 8.230 nan 0.000 0.443 342 V N 1.651 121.477 119.914 -0.146 0.000 2.709 342 V HA 0.317 4.438 4.120 0.001 0.000 0.308 342 V C -0.472 175.608 176.094 -0.023 0.000 1.062 342 V CA -0.777 61.484 62.300 -0.064 0.000 0.901 342 V CB 2.162 33.990 31.823 0.008 0.000 1.003 342 V HN 0.699 nan 8.190 nan 0.000 0.425 343 N N 3.432 122.132 118.700 0.001 0.000 2.546 343 N HA 0.281 5.021 4.740 0.001 0.000 0.238 343 N C -0.617 174.937 175.510 0.073 0.000 0.984 343 N CA -0.285 52.779 53.050 0.023 0.000 0.935 343 N CB 0.791 39.272 38.487 -0.011 0.000 1.122 343 N HN 0.537 nan 8.380 nan 0.000 0.510 344 F N 0.000 119.929 119.950 -0.035 0.000 2.286 344 F HA 0.000 4.528 4.527 0.001 0.000 0.279 344 F CA 0.000 57.990 58.000 -0.017 0.000 1.383 344 F CB 0.000 38.992 39.000 -0.013 0.000 1.145 344 F HN 0.000 nan 8.300 nan 0.000 0.574