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 1zl3_1_A DATA FIRST_RESID 9 DATA SEQUENCE MDINGVLLLD KPQGMSSNDA LQKVKRIYNA NRAGHTGALN PLATGMLPIC DATA SEQUENCE LGEATKFSQY LLDSDKRYRV IARLGQRTDT SDADGQIVEE RPVTFSAEQL DATA SEQUENCE AAALDTFRGD IEQIPSMYSA LKYQGKKLYE YARQGIEVPR EARPITVYEL DATA SEQUENCE LFIRHEGNEL ELEIHCSKGT YIRTIIDDLG EKLGCGAHVI YLRRLAVSKY DATA SEQUENCE PVERMVTLEH LRELVEQAEQ QDIPAAELLD PLLMPMDSPA SDYPVVNLPL DATA SEQUENCE TSSVYFKNGN PVRTSGAPLE GLVRVTEGEN GKFIGMGEID DEGRVAPRRL DATA SEQUENCE VV 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 9 M HA 0.000 nan 4.480 nan 0.000 0.227 9 M C 0.000 176.322 176.300 0.036 0.000 1.140 9 M CA 0.000 55.318 55.300 0.029 0.000 0.988 9 M CB 0.000 32.618 32.600 0.029 0.000 1.302 10 D N 0.883 121.304 120.400 0.035 0.000 2.525 10 D HA 0.493 5.133 4.640 -0.001 0.000 0.235 10 D C 0.105 176.436 176.300 0.051 0.000 1.137 10 D CA 0.569 54.593 54.000 0.040 0.000 0.868 10 D CB 0.795 41.614 40.800 0.031 0.000 1.180 10 D HN 1.741 nan 8.370 nan 0.000 0.465 11 I N 1.732 122.339 120.570 0.061 0.000 2.441 11 I HA 0.261 4.430 4.170 -0.001 0.000 0.287 11 I C -0.647 175.500 176.117 0.050 0.000 1.049 11 I CA -1.009 60.334 61.300 0.071 0.000 1.381 11 I CB 1.020 39.089 38.000 0.116 0.000 1.409 11 I HN 0.475 nan 8.210 nan 0.000 0.523 12 N N 5.805 124.538 118.700 0.055 0.000 2.314 12 N HA 0.830 5.570 4.740 -0.001 0.000 0.294 12 N C -0.372 175.165 175.510 0.046 0.000 1.029 12 N CA -0.425 52.660 53.050 0.058 0.000 0.845 12 N CB 2.011 40.556 38.487 0.097 0.000 1.321 12 N HN 0.895 nan 8.380 nan 0.000 0.481 13 G N -0.554 108.262 108.800 0.027 0.000 2.327 13 G HA2 0.256 4.215 3.960 -0.001 0.000 0.291 13 G HA3 0.256 4.215 3.960 -0.001 0.000 0.291 13 G C -2.060 172.826 174.900 -0.025 0.000 1.290 13 G CA -0.609 44.496 45.100 0.008 0.000 0.857 13 G HN 0.287 nan 8.290 nan 0.000 0.520 14 V N 1.158 121.047 119.914 -0.042 0.000 2.487 14 V HA 0.670 4.789 4.120 -0.001 0.000 0.298 14 V C -0.349 175.662 176.094 -0.138 0.000 1.028 14 V CA -0.919 61.343 62.300 -0.064 0.000 0.860 14 V CB 1.630 33.447 31.823 -0.010 0.000 0.991 14 V HN 0.792 nan 8.190 nan 0.000 0.427 15 L N 6.431 127.558 121.223 -0.159 0.000 2.287 15 L HA 0.544 4.883 4.340 -0.001 0.000 0.287 15 L C -0.483 176.308 176.870 -0.132 0.000 1.022 15 L CA -0.291 54.449 54.840 -0.165 0.000 0.814 15 L CB 1.454 43.376 42.059 -0.229 0.000 1.217 15 L HN 0.649 nan 8.230 nan 0.000 0.420 16 L N 6.425 127.559 121.223 -0.148 0.000 2.466 16 L HA 0.190 4.529 4.340 -0.001 0.000 0.248 16 L C 0.240 177.070 176.870 -0.067 0.000 1.240 16 L CA -0.490 54.264 54.840 -0.143 0.000 1.180 16 L CB 0.615 42.538 42.059 -0.226 0.000 1.413 16 L HN 0.514 nan 8.230 nan 0.000 0.406 17 L N 1.304 122.504 121.223 -0.039 0.000 2.473 17 L HA 0.179 4.518 4.340 -0.001 0.000 0.268 17 L C 0.178 177.040 176.870 -0.013 0.000 1.215 17 L CA 0.504 55.340 54.840 -0.007 0.000 0.823 17 L CB 0.620 42.681 42.059 0.003 0.000 1.099 17 L HN 0.250 nan 8.230 nan 0.000 0.483 18 D N 3.336 123.736 120.400 0.000 0.000 2.472 18 D HA 0.152 4.792 4.640 -0.001 0.000 0.234 18 D C -0.554 175.743 176.300 -0.004 0.000 1.088 18 D CA -0.393 53.603 54.000 -0.006 0.000 0.882 18 D CB 0.427 41.227 40.800 -0.000 0.000 1.037 18 D HN 0.483 nan 8.370 nan 0.000 0.520 19 K N 4.076 124.466 120.400 -0.017 0.000 2.472 19 K HA 0.117 4.436 4.320 -0.001 0.000 0.280 19 K C -2.307 174.284 176.600 -0.015 0.000 1.028 19 K CA -0.954 55.321 56.287 -0.020 0.000 1.045 19 K CB 0.491 32.968 32.500 -0.038 0.000 0.902 19 K HN 0.217 nan 8.250 nan 0.000 0.478 20 P HA -0.011 nan 4.420 nan 0.000 0.274 20 P C -1.105 176.189 177.300 -0.010 0.000 1.231 20 P CA -0.310 62.789 63.100 -0.002 0.000 0.790 20 P CB 0.712 32.415 31.700 0.005 0.000 0.951 21 Q N 1.355 121.150 119.800 -0.008 0.000 2.394 21 Q HA 0.294 4.633 4.340 -0.001 0.000 0.248 21 Q C 0.966 176.960 176.000 -0.009 0.000 0.992 21 Q CA 0.629 56.424 55.803 -0.013 0.000 0.888 21 Q CB -0.200 28.535 28.738 -0.004 0.000 1.257 21 Q HN 0.789 nan 8.270 nan 0.000 0.462 22 G N 2.670 111.461 108.800 -0.014 0.000 2.168 22 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.257 22 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.257 22 G C -0.180 174.713 174.900 -0.011 0.000 0.997 22 G CA 0.677 45.771 45.100 -0.011 0.000 0.708 22 G HN 0.577 nan 8.290 nan 0.000 0.520 23 M N 1.668 121.260 119.600 -0.013 0.000 2.383 23 M HA 0.576 5.056 4.480 -0.001 0.000 0.325 23 M C 0.846 177.137 176.300 -0.016 0.000 1.092 23 M CA -0.345 54.948 55.300 -0.011 0.000 0.961 23 M CB 1.585 34.180 32.600 -0.007 0.000 1.672 23 M HN 0.540 nan 8.290 nan 0.000 0.438 24 S N 2.167 117.861 115.700 -0.011 0.000 2.585 24 S HA 0.110 4.579 4.470 -0.001 0.000 0.273 24 S C 0.872 175.464 174.600 -0.013 0.000 1.339 24 S CA -0.082 58.112 58.200 -0.009 0.000 1.028 24 S CB 1.468 64.670 63.200 0.002 0.000 0.906 24 S HN 0.837 nan 8.310 nan 0.000 0.528 25 S N 1.749 117.430 115.700 -0.032 0.000 2.399 25 S HA -0.183 4.286 4.470 -0.001 0.000 0.231 25 S C 1.827 176.417 174.600 -0.017 0.000 1.022 25 S CA 1.709 59.847 58.200 -0.102 0.000 0.983 25 S CB -0.927 62.109 63.200 -0.273 0.000 0.803 25 S HN 0.890 nan 8.310 nan 0.000 0.480 26 N N 1.373 120.119 118.700 0.076 0.000 2.188 26 N HA -0.091 4.648 4.740 -0.001 0.000 0.184 26 N C 1.311 176.864 175.510 0.073 0.000 1.018 26 N CA 1.760 54.884 53.050 0.123 0.000 0.858 26 N CB -0.411 38.147 38.487 0.118 0.000 0.989 26 N HN 0.299 nan 8.380 nan 0.000 0.426 27 D N 0.036 120.462 120.400 0.043 0.000 2.097 27 D HA -0.092 4.547 4.640 -0.001 0.000 0.195 27 D C 1.796 178.114 176.300 0.029 0.000 0.989 27 D CA 1.362 55.380 54.000 0.031 0.000 0.827 27 D CB -0.534 40.277 40.800 0.018 0.000 0.966 27 D HN 0.426 nan 8.370 nan 0.000 0.456 28 A N 0.990 123.821 122.820 0.019 0.000 1.883 28 A HA -0.171 4.149 4.320 -0.001 0.000 0.217 28 A C 2.215 179.820 177.584 0.034 0.000 1.186 28 A CA 1.252 53.299 52.037 0.016 0.000 0.624 28 A CB -0.820 18.175 19.000 -0.008 0.000 0.822 28 A HN 0.263 nan 8.150 nan 0.000 0.444 29 L N -0.543 120.709 121.223 0.049 0.000 1.989 29 L HA -0.232 4.108 4.340 -0.001 0.000 0.211 29 L C 2.418 179.326 176.870 0.063 0.000 1.071 29 L CA 2.466 57.351 54.840 0.074 0.000 0.749 29 L CB -0.684 41.458 42.059 0.137 0.000 0.890 29 L HN 0.357 nan 8.230 nan 0.000 0.431 30 Q N 0.249 120.085 119.800 0.059 0.000 2.061 30 Q HA -0.237 4.102 4.340 -0.001 0.000 0.204 30 Q C 2.280 178.310 176.000 0.049 0.000 0.984 30 Q CA 1.986 57.819 55.803 0.050 0.000 0.846 30 Q CB -0.411 28.353 28.738 0.042 0.000 0.902 30 Q HN 0.612 nan 8.270 nan 0.000 0.421 31 K N -0.078 120.349 120.400 0.046 0.000 2.097 31 K HA -0.086 4.234 4.320 -0.001 0.000 0.206 31 K C 2.173 178.814 176.600 0.068 0.000 1.049 31 K CA 1.300 57.614 56.287 0.046 0.000 0.933 31 K CB -0.058 32.464 32.500 0.037 0.000 0.717 31 K HN 0.009 nan 8.250 nan 0.000 0.442 32 V N 1.678 121.640 119.914 0.080 0.000 2.379 32 V HA -0.217 3.902 4.120 -0.001 0.000 0.245 32 V C 2.327 178.513 176.094 0.153 0.000 1.044 32 V CA 1.534 63.911 62.300 0.128 0.000 1.036 32 V CB -0.397 31.477 31.823 0.085 0.000 0.664 32 V HN 0.306 nan 8.190 nan 0.000 0.453 33 K N 0.127 120.583 120.400 0.093 0.000 2.063 33 K HA -0.208 4.111 4.320 -0.001 0.000 0.208 33 K C 2.440 179.099 176.600 0.099 0.000 1.048 33 K CA 1.600 57.938 56.287 0.085 0.000 0.928 33 K CB -0.112 32.420 32.500 0.054 0.000 0.713 33 K HN 0.307 nan 8.250 nan 0.000 0.442 34 R N 0.326 120.873 120.500 0.077 0.000 2.075 34 R HA -0.030 4.310 4.340 -0.001 0.000 0.232 34 R C 2.393 178.727 176.300 0.058 0.000 1.126 34 R CA 1.496 57.630 56.100 0.057 0.000 0.963 34 R CB -0.265 30.058 30.300 0.037 0.000 0.858 34 R HN 0.263 nan 8.270 nan 0.000 0.435 35 I N -0.489 120.123 120.570 0.070 0.000 2.208 35 I HA -0.307 3.862 4.170 -0.001 0.000 0.245 35 I C 1.448 177.547 176.117 -0.029 0.000 1.097 35 I CA 1.530 62.840 61.300 0.017 0.000 1.363 35 I CB -0.212 37.804 38.000 0.027 0.000 1.051 35 I HN 0.197 nan 8.210 nan 0.000 0.413 36 Y N 0.251 120.549 120.300 -0.002 0.000 2.490 36 Y HA 0.066 4.615 4.550 -0.001 0.000 0.281 36 Y C 1.063 176.964 175.900 0.002 0.000 1.174 36 Y CA 0.189 58.289 58.100 -0.001 0.000 1.295 36 Y CB -0.504 37.958 38.460 0.003 0.000 1.062 36 Y HN 0.247 nan 8.280 nan 0.000 0.522 37 N N 0.126 118.896 118.700 0.117 0.000 2.725 37 N HA -0.207 4.532 4.740 -0.001 0.000 0.251 37 N C -0.567 174.994 175.510 0.085 0.000 1.031 37 N CA -0.040 53.053 53.050 0.072 0.000 0.720 37 N CB -0.676 37.833 38.487 0.037 0.000 0.930 37 N HN 0.274 nan 8.380 nan 0.000 0.543 38 A N -0.015 122.866 122.820 0.101 0.000 2.309 38 A HA 0.557 4.877 4.320 -0.001 0.000 0.298 38 A C 1.177 178.787 177.584 0.043 0.000 1.165 38 A CA 0.431 52.512 52.037 0.073 0.000 0.821 38 A CB 0.529 19.567 19.000 0.063 0.000 1.102 38 A HN 0.619 nan 8.150 nan 0.000 0.500 39 N N 1.633 120.352 118.700 0.031 0.000 2.166 39 N HA -0.067 4.672 4.740 -0.001 0.000 0.186 39 N C 1.040 176.557 175.510 0.011 0.000 1.019 39 N CA 1.851 54.912 53.050 0.019 0.000 0.856 39 N CB -0.064 38.431 38.487 0.013 0.000 0.993 39 N HN 0.838 nan 8.380 nan 0.000 0.426 40 R N -1.087 119.417 120.500 0.007 0.000 2.686 40 R HA 0.697 5.036 4.340 -0.001 0.000 0.283 40 R C -1.969 174.327 176.300 -0.006 0.000 0.978 40 R CA -0.158 55.939 56.100 -0.004 0.000 0.897 40 R CB 1.973 32.263 30.300 -0.017 0.000 1.192 40 R HN 0.446 nan 8.270 nan 0.000 0.457 41 A N 1.842 124.658 122.820 -0.007 0.000 2.540 41 A HA 0.692 5.011 4.320 -0.001 0.000 0.297 41 A C -1.320 176.261 177.584 -0.006 0.000 1.056 41 A CA -0.299 51.734 52.037 -0.006 0.000 0.700 41 A CB 1.838 20.842 19.000 0.006 0.000 1.280 41 A HN 0.862 nan 8.150 nan 0.000 0.398 42 G N 1.022 109.817 108.800 -0.008 0.000 2.660 42 G HA2 0.689 4.649 3.960 -0.001 0.000 0.294 42 G HA3 0.689 4.649 3.960 -0.001 0.000 0.294 42 G C -0.920 173.998 174.900 0.030 0.000 1.369 42 G CA -0.444 44.640 45.100 -0.026 0.000 0.912 42 G HN 1.266 nan 8.290 nan 0.000 0.479 43 H N -1.440 117.639 119.070 0.015 0.000 2.533 43 H HA 0.579 5.135 4.556 -0.001 0.000 0.343 43 H C -0.086 175.264 175.328 0.036 0.000 1.160 43 H CA -0.066 55.996 56.048 0.024 0.000 1.218 43 H CB 2.117 31.895 29.762 0.026 0.000 1.566 43 H HN 0.524 nan 8.280 nan 0.000 0.522 44 T N -0.298 114.413 114.554 0.261 0.000 3.284 44 T HA 0.454 4.803 4.350 -0.001 0.000 0.249 44 T C 0.466 175.310 174.700 0.240 0.000 0.944 44 T CA -0.058 62.155 62.100 0.189 0.000 0.919 44 T CB -1.018 67.943 68.868 0.156 0.000 1.089 44 T HN 1.054 nan 8.240 nan 0.000 0.576 45 G N 0.193 109.255 108.800 0.436 0.000 2.542 45 G HA2 0.463 4.422 3.960 -0.001 0.000 0.391 45 G HA3 0.463 4.422 3.960 -0.001 0.000 0.391 45 G C -0.365 174.654 174.900 0.197 0.000 1.551 45 G CA -0.549 44.723 45.100 0.286 0.000 0.946 45 G HN 0.719 nan 8.290 nan 0.000 0.662 46 A N 1.672 124.596 122.820 0.174 0.000 2.313 46 A HA 0.908 5.227 4.320 -0.001 0.000 0.261 46 A C 0.248 177.813 177.584 -0.032 0.000 1.090 46 A CA -0.178 51.844 52.037 -0.026 0.000 0.807 46 A CB 0.691 19.755 19.000 0.107 0.000 1.055 46 A HN 1.342 nan 8.150 nan 0.000 0.492 47 L N 1.432 122.613 121.223 -0.070 0.000 2.436 47 L HA 0.294 4.633 4.340 -0.001 0.000 0.268 47 L C -0.606 176.245 176.870 -0.031 0.000 0.974 47 L CA -0.985 53.837 54.840 -0.029 0.000 0.826 47 L CB 1.978 44.017 42.059 -0.033 0.000 1.291 47 L HN 0.708 nan 8.230 nan 0.000 0.406 48 N N 3.174 121.863 118.700 -0.019 0.000 2.453 48 N HA 0.100 4.839 4.740 -0.001 0.000 0.253 48 N C -1.827 173.668 175.510 -0.025 0.000 1.252 48 N CA -1.168 51.876 53.050 -0.010 0.000 0.917 48 N CB 0.692 39.178 38.487 -0.003 0.000 1.117 48 N HN 0.308 nan 8.380 nan 0.000 0.442 49 P HA -0.164 nan 4.420 nan 0.000 0.216 49 P C 1.647 178.928 177.300 -0.030 0.000 1.157 49 P CA 0.815 63.900 63.100 -0.026 0.000 0.880 49 P CB 0.201 31.886 31.700 -0.024 0.000 0.791 50 L N -1.223 119.981 121.223 -0.031 0.000 2.079 50 L HA -0.010 4.329 4.340 -0.001 0.000 0.210 50 L C 1.136 177.965 176.870 -0.068 0.000 1.081 50 L CA 1.186 56.004 54.840 -0.036 0.000 0.752 50 L CB -1.570 40.472 42.059 -0.027 0.000 0.896 50 L HN -0.171 nan 8.230 nan 0.000 0.433 51 A N -1.204 121.569 122.820 -0.078 0.000 2.310 51 A HA 0.545 4.864 4.320 -0.001 0.000 0.260 51 A C 0.374 177.900 177.584 -0.097 0.000 1.112 51 A CA 0.316 52.283 52.037 -0.116 0.000 0.804 51 A CB -0.097 18.855 19.000 -0.080 0.000 1.081 51 A HN 0.528 nan 8.150 nan 0.000 0.499 52 T N -3.450 111.036 114.554 -0.114 0.000 2.787 52 T HA 0.834 5.183 4.350 -0.001 0.000 0.297 52 T C -0.029 174.638 174.700 -0.056 0.000 1.221 52 T CA 0.153 62.209 62.100 -0.074 0.000 1.006 52 T CB 1.260 70.087 68.868 -0.069 0.000 1.328 52 T HN 2.637 nan 8.240 nan 0.000 0.509 53 G N 0.333 109.112 108.800 -0.036 0.000 2.315 53 G HA2 0.267 4.226 3.960 -0.001 0.000 0.296 53 G HA3 0.267 4.226 3.960 -0.001 0.000 0.296 53 G C -0.867 174.014 174.900 -0.032 0.000 1.289 53 G CA -0.531 44.550 45.100 -0.032 0.000 0.996 53 G HN 1.142 nan 8.290 nan 0.000 0.487 54 M N 0.702 120.277 119.600 -0.041 0.000 2.251 54 M HA 0.588 5.067 4.480 -0.001 0.000 0.346 54 M C -0.577 175.708 176.300 -0.025 0.000 1.499 54 M CA -0.282 54.997 55.300 -0.035 0.000 1.128 54 M CB 0.187 32.767 32.600 -0.034 0.000 1.809 54 M HN 0.862 nan 8.290 nan 0.000 0.464 55 L N 9.243 130.451 121.223 -0.024 0.000 2.454 55 L HA 0.615 4.954 4.340 -0.001 0.000 0.258 55 L C -2.643 174.227 176.870 0.000 0.000 1.025 55 L CA -1.696 53.130 54.840 -0.025 0.000 0.901 55 L CB 1.246 43.264 42.059 -0.069 0.000 1.210 55 L HN 0.450 nan 8.230 nan 0.000 0.457 56 P HA 0.152 nan 4.420 nan 0.000 0.264 56 P C -0.881 176.458 177.300 0.065 0.000 1.193 56 P CA 0.328 63.456 63.100 0.047 0.000 0.763 56 P CB 0.410 32.191 31.700 0.136 0.000 0.810 57 I N 3.762 124.342 120.570 0.017 0.000 2.382 57 I HA 0.190 4.359 4.170 -0.001 0.000 0.286 57 I C -0.087 176.026 176.117 -0.008 0.000 1.002 57 I CA -0.539 60.773 61.300 0.020 0.000 1.135 57 I CB 0.990 38.975 38.000 -0.025 0.000 1.288 57 I HN 0.254 nan 8.210 nan 0.000 0.448 58 C N 7.272 126.583 119.300 0.019 0.000 2.369 58 C HA 0.572 5.031 4.460 -0.001 0.000 0.358 58 C C 0.523 175.502 174.990 -0.019 0.000 1.274 58 C CA -0.479 58.546 59.018 0.011 0.000 1.935 58 C CB 0.372 28.132 27.740 0.034 0.000 2.431 58 C HN 0.536 nan 8.230 nan 0.000 0.545 59 L N 3.463 124.666 121.223 -0.034 0.000 2.346 59 L HA 0.651 4.990 4.340 -0.001 0.000 0.274 59 L C 1.044 177.909 176.870 -0.008 0.000 1.007 59 L CA 0.169 54.983 54.840 -0.043 0.000 0.818 59 L CB 1.336 43.332 42.059 -0.106 0.000 1.284 59 L HN 1.009 nan 8.230 nan 0.000 0.424 60 G N 1.794 110.592 108.800 -0.004 0.000 2.634 60 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.309 60 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.309 60 G C 0.818 175.719 174.900 0.003 0.000 1.265 60 G CA 0.402 45.506 45.100 0.007 0.000 0.998 60 G HN 0.680 nan 8.290 nan 0.000 0.551 61 E N 0.530 120.749 120.200 0.032 0.000 2.187 61 E HA -0.191 4.158 4.350 -0.001 0.000 0.199 61 E C 2.961 179.582 176.600 0.036 0.000 1.004 61 E CA 1.993 58.416 56.400 0.039 0.000 0.813 61 E CB -0.844 28.935 29.700 0.132 0.000 0.736 61 E HN 0.932 nan 8.360 nan 0.000 0.468 62 A N 1.080 123.962 122.820 0.104 0.000 1.978 62 A HA -0.205 4.114 4.320 -0.001 0.000 0.220 62 A C 2.444 180.046 177.584 0.030 0.000 1.170 62 A CA 2.430 54.564 52.037 0.163 0.000 0.636 62 A CB -1.092 17.988 19.000 0.133 0.000 0.810 62 A HN 0.439 nan 8.150 nan 0.000 0.448 63 T N -1.704 112.820 114.554 -0.049 0.000 2.822 63 T HA -0.212 4.137 4.350 -0.001 0.000 0.270 63 T C 1.719 176.297 174.700 -0.203 0.000 1.064 63 T CA 1.814 63.859 62.100 -0.092 0.000 1.131 63 T CB -0.449 68.367 68.868 -0.085 0.000 0.858 63 T HN 0.578 nan 8.240 nan 0.000 0.483 64 K N 0.423 120.592 120.400 -0.384 0.000 2.063 64 K HA -0.031 4.289 4.320 -0.001 0.000 0.208 64 K C 0.895 177.074 176.600 -0.702 0.000 1.048 64 K CA 1.535 57.430 56.287 -0.654 0.000 0.928 64 K CB -0.289 31.584 32.500 -1.045 0.000 0.713 64 K HN 0.583 nan 8.250 nan 0.000 0.442 65 F N 0.239 120.117 119.950 -0.121 0.000 2.819 65 F HA 0.131 4.657 4.527 -0.001 0.000 0.294 65 F C 1.645 177.261 175.800 -0.307 0.000 1.166 65 F CA -0.451 57.359 58.000 -0.317 0.000 1.374 65 F CB 0.026 38.923 39.000 -0.170 0.000 0.956 65 F HN -0.065 nan 8.300 nan 0.000 0.509 66 S N -0.754 114.888 115.700 -0.097 0.000 2.481 66 S HA -0.188 4.281 4.470 -0.001 0.000 0.231 66 S C 1.977 176.560 174.600 -0.027 0.000 0.996 66 S CA 0.751 58.937 58.200 -0.023 0.000 0.942 66 S CB -0.116 63.069 63.200 -0.025 0.000 0.768 66 S HN 0.406 nan 8.310 nan 0.000 0.520 67 Q N 0.962 120.690 119.800 -0.120 0.000 2.170 67 Q HA -0.040 4.299 4.340 -0.001 0.000 0.203 67 Q C 1.461 177.553 176.000 0.154 0.000 0.976 67 Q CA 1.783 57.576 55.803 -0.015 0.000 0.858 67 Q CB -0.771 27.945 28.738 -0.037 0.000 0.907 67 Q HN 0.871 nan 8.270 nan 0.000 0.433 68 Y N -0.703 119.685 120.300 0.146 0.000 2.224 68 Y HA -0.191 4.359 4.550 -0.001 0.000 0.289 68 Y C 1.901 177.860 175.900 0.099 0.000 1.146 68 Y CA 0.484 58.676 58.100 0.154 0.000 1.182 68 Y CB 0.047 38.632 38.460 0.208 0.000 0.983 68 Y HN 0.097 nan 8.280 nan 0.000 0.524 69 L N -0.576 120.786 121.223 0.233 0.000 2.068 69 L HA -0.173 4.166 4.340 -0.001 0.000 0.204 69 L C 2.240 179.192 176.870 0.137 0.000 1.076 69 L CA 0.677 55.607 54.840 0.150 0.000 0.753 69 L CB -0.582 41.569 42.059 0.153 0.000 0.910 69 L HN 0.243 nan 8.230 nan 0.000 0.439 70 L N -0.037 121.266 121.223 0.133 0.000 2.137 70 L HA -0.285 4.054 4.340 -0.001 0.000 0.213 70 L C 1.435 178.378 176.870 0.122 0.000 1.085 70 L CA 1.200 56.111 54.840 0.118 0.000 0.760 70 L CB -0.388 41.726 42.059 0.091 0.000 0.893 70 L HN 0.338 nan 8.230 nan 0.000 0.434 71 D N -1.343 119.141 120.400 0.140 0.000 2.369 71 D HA 0.065 4.704 4.640 -0.001 0.000 0.211 71 D C 1.022 177.389 176.300 0.113 0.000 1.077 71 D CA 0.286 54.365 54.000 0.131 0.000 0.842 71 D CB 0.269 41.161 40.800 0.153 0.000 0.947 71 D HN 0.311 nan 8.370 nan 0.000 0.509 72 S N 0.783 116.543 115.700 0.101 0.000 2.686 72 S HA 0.255 4.725 4.470 -0.001 0.000 0.270 72 S C 0.139 174.791 174.600 0.086 0.000 1.194 72 S CA -0.898 57.341 58.200 0.065 0.000 0.990 72 S CB 1.467 64.680 63.200 0.021 0.000 1.029 72 S HN 0.018 nan 8.310 nan 0.000 0.560 73 D N -0.241 120.203 120.400 0.074 0.000 2.344 73 D HA 0.461 5.100 4.640 -0.001 0.000 0.244 73 D C -0.823 175.561 176.300 0.140 0.000 1.134 73 D CA -0.375 53.704 54.000 0.132 0.000 0.930 73 D CB 0.289 41.132 40.800 0.072 0.000 1.175 73 D HN 0.432 nan 8.370 nan 0.000 0.437 74 K N -0.247 120.263 120.400 0.185 0.000 2.498 74 K HA 0.402 4.721 4.320 -0.001 0.000 0.254 74 K C -0.686 175.920 176.600 0.008 0.000 0.933 74 K CA -0.672 55.611 56.287 -0.007 0.000 0.806 74 K CB 2.900 35.315 32.500 -0.141 0.000 1.301 74 K HN 0.352 nan 8.250 nan 0.000 0.432 75 R N 2.540 122.905 120.500 -0.226 0.000 2.445 75 R HA 0.478 4.817 4.340 -0.001 0.000 0.308 75 R C -1.187 174.908 176.300 -0.341 0.000 0.961 75 R CA -0.420 55.602 56.100 -0.130 0.000 0.862 75 R CB 0.640 30.835 30.300 -0.175 0.000 1.144 75 R HN 0.619 nan 8.270 nan 0.000 0.447 76 Y N 1.655 121.990 120.300 0.058 0.000 2.602 76 Y HA 0.496 5.045 4.550 -0.001 0.000 0.342 76 Y C -0.288 175.637 175.900 0.041 0.000 1.029 76 Y CA -1.087 57.033 58.100 0.033 0.000 1.080 76 Y CB 1.566 40.037 38.460 0.019 0.000 1.284 76 Y HN 0.472 nan 8.280 nan 0.000 0.485 77 R N 1.196 121.832 120.500 0.227 0.000 2.439 77 R HA 0.767 5.107 4.340 -0.001 0.000 0.310 77 R C -2.301 174.135 176.300 0.226 0.000 0.955 77 R CA -0.740 55.481 56.100 0.202 0.000 0.853 77 R CB 1.463 31.902 30.300 0.233 0.000 1.171 77 R HN 0.604 nan 8.270 nan 0.000 0.449 78 V N 6.140 126.167 119.914 0.189 0.000 2.841 78 V HA 0.628 4.748 4.120 -0.001 0.000 0.310 78 V C -1.251 174.930 176.094 0.146 0.000 1.090 78 V CA -0.764 61.636 62.300 0.167 0.000 0.930 78 V CB 1.987 33.839 31.823 0.049 0.000 1.014 78 V HN 0.816 nan 8.190 nan 0.000 0.425 79 I N 5.613 126.291 120.570 0.179 0.000 2.433 79 I HA 0.812 4.982 4.170 -0.001 0.000 0.292 79 I C 0.136 176.265 176.117 0.020 0.000 1.001 79 I CA -0.603 60.742 61.300 0.076 0.000 1.119 79 I CB 1.936 39.972 38.000 0.060 0.000 1.289 79 I HN 0.800 nan 8.210 nan 0.000 0.438 80 A N 5.048 127.848 122.820 -0.034 0.000 2.356 80 A HA 0.813 5.132 4.320 -0.001 0.000 0.323 80 A C -0.636 176.868 177.584 -0.132 0.000 1.119 80 A CA -0.673 51.303 52.037 -0.101 0.000 0.790 80 A CB 1.513 20.456 19.000 -0.095 0.000 1.273 80 A HN 0.678 nan 8.150 nan 0.000 0.452 81 R N 1.879 122.206 120.500 -0.288 0.000 2.204 81 R HA 0.539 4.878 4.340 -0.001 0.000 0.341 81 R C -1.278 174.939 176.300 -0.140 0.000 1.035 81 R CA -0.281 55.668 56.100 -0.252 0.000 0.887 81 R CB -0.722 29.306 30.300 -0.453 0.000 1.114 81 R HN 0.608 nan 8.270 nan 0.000 0.473 82 L N 3.660 124.880 121.223 -0.005 0.000 2.417 82 L HA 0.391 4.731 4.340 -0.001 0.000 0.268 82 L C 1.548 178.476 176.870 0.097 0.000 1.158 82 L CA 0.815 55.699 54.840 0.074 0.000 0.819 82 L CB 1.163 43.319 42.059 0.162 0.000 1.112 82 L HN 0.940 nan 8.230 nan 0.000 0.458 83 G N 1.079 109.948 108.800 0.116 0.000 2.234 83 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.235 83 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.235 83 G C 0.126 175.093 174.900 0.112 0.000 0.997 83 G CA -0.312 44.852 45.100 0.107 0.000 0.623 83 G HN 0.561 nan 8.290 nan 0.000 0.514 84 Q N -0.465 119.431 119.800 0.160 0.000 2.375 84 Q HA 0.669 5.008 4.340 -0.001 0.000 0.271 84 Q C -0.459 175.686 176.000 0.242 0.000 1.074 84 Q CA -0.843 55.072 55.803 0.188 0.000 0.808 84 Q CB 2.429 31.312 28.738 0.241 0.000 1.327 84 Q HN 0.292 nan 8.270 nan 0.000 0.441 85 R N 1.191 121.752 120.500 0.102 0.000 2.480 85 R HA 0.491 4.830 4.340 -0.001 0.000 0.306 85 R C -0.817 175.461 176.300 -0.036 0.000 0.958 85 R CA -0.122 56.020 56.100 0.070 0.000 0.861 85 R CB 1.355 31.686 30.300 0.052 0.000 1.171 85 R HN 0.810 nan 8.270 nan 0.000 0.445 86 T N -0.881 113.634 114.554 -0.066 0.000 2.952 86 T HA 0.159 4.508 4.350 -0.001 0.000 0.286 86 T C 0.808 175.464 174.700 -0.073 0.000 1.024 86 T CA -0.769 61.249 62.100 -0.136 0.000 1.029 86 T CB 1.419 70.148 68.868 -0.231 0.000 1.094 86 T HN 0.635 nan 8.240 nan 0.000 0.515 87 D N -0.161 120.180 120.400 -0.099 0.000 2.347 87 D HA -0.071 4.568 4.640 -0.001 0.000 0.215 87 D C 1.564 177.783 176.300 -0.134 0.000 0.976 87 D CA 1.095 55.063 54.000 -0.053 0.000 0.884 87 D CB -0.562 40.225 40.800 -0.022 0.000 0.915 87 D HN 0.733 nan 8.370 nan 0.000 0.526 88 T N -4.648 109.743 114.554 -0.272 0.000 3.084 88 T HA 0.317 4.666 4.350 -0.001 0.000 0.270 88 T C 0.720 175.375 174.700 -0.076 0.000 1.008 88 T CA 0.260 62.160 62.100 -0.333 0.000 0.900 88 T CB -0.053 68.470 68.868 -0.575 0.000 1.084 88 T HN -0.022 nan 8.240 nan 0.000 0.538 89 S N 1.081 116.766 115.700 -0.024 0.000 2.981 89 S HA -0.156 4.314 4.470 -0.001 0.000 0.274 89 S C -0.033 174.611 174.600 0.074 0.000 1.297 89 S CA 1.649 59.875 58.200 0.043 0.000 1.266 89 S CB -1.644 61.588 63.200 0.053 0.000 1.542 89 S HN 1.069 nan 8.310 nan 0.000 0.674 90 D N -0.884 119.540 120.400 0.041 0.000 2.566 90 D HA 0.791 5.430 4.640 -0.001 0.000 0.254 90 D C 0.902 177.260 176.300 0.098 0.000 1.090 90 D CA -0.213 53.838 54.000 0.085 0.000 1.034 90 D CB 0.880 41.698 40.800 0.031 0.000 1.434 90 D HN 0.069 nan 8.370 nan 0.000 0.509 91 A N -0.013 122.912 122.820 0.176 0.000 2.024 91 A HA -0.160 4.159 4.320 -0.001 0.000 0.220 91 A C 1.206 178.792 177.584 0.003 0.000 1.164 91 A CA 1.310 53.434 52.037 0.146 0.000 0.643 91 A CB -0.670 18.416 19.000 0.143 0.000 0.806 91 A HN 0.569 nan 8.150 nan 0.000 0.451 92 D N 0.128 120.514 120.400 -0.023 0.000 2.494 92 D HA 0.277 4.916 4.640 -0.001 0.000 0.249 92 D C 0.579 176.810 176.300 -0.115 0.000 1.223 92 D CA 0.847 54.812 54.000 -0.060 0.000 0.865 92 D CB -0.237 40.530 40.800 -0.055 0.000 0.974 92 D HN 0.451 nan 8.370 nan 0.000 0.491 93 G N -0.376 108.341 108.800 -0.139 0.000 2.727 93 G HA2 0.301 4.261 3.960 -0.001 0.000 0.289 93 G HA3 0.301 4.261 3.960 -0.001 0.000 0.289 93 G C -1.109 173.693 174.900 -0.163 0.000 1.418 93 G CA -0.651 44.338 45.100 -0.186 0.000 0.818 93 G HN 0.064 nan 8.290 nan 0.000 0.486 94 Q N -0.340 119.374 119.800 -0.144 0.000 2.293 94 Q HA 0.425 4.765 4.340 -0.001 0.000 0.251 94 Q C -0.229 175.695 176.000 -0.127 0.000 0.930 94 Q CA -0.388 55.349 55.803 -0.109 0.000 0.893 94 Q CB 0.825 29.523 28.738 -0.066 0.000 1.215 94 Q HN 0.399 nan 8.270 nan 0.000 0.425 95 I N 4.444 124.941 120.570 -0.121 0.000 2.471 95 I HA -0.016 4.154 4.170 -0.001 0.000 0.286 95 I C 0.953 177.033 176.117 -0.061 0.000 1.079 95 I CA -0.210 61.019 61.300 -0.119 0.000 1.398 95 I CB 1.061 38.997 38.000 -0.106 0.000 1.403 95 I HN 0.658 nan 8.210 nan 0.000 0.530 96 V N 1.310 121.197 119.914 -0.044 0.000 3.635 96 V HA 0.384 4.503 4.120 -0.001 0.000 0.266 96 V C 0.434 176.526 176.094 -0.002 0.000 1.316 96 V CA 0.233 62.524 62.300 -0.016 0.000 1.060 96 V CB -0.221 31.599 31.823 -0.005 0.000 0.820 96 V HN 0.754 nan 8.190 nan 0.000 0.447 97 E N 0.288 120.489 120.200 0.001 0.000 2.335 97 E HA 0.603 4.953 4.350 -0.001 0.000 0.280 97 E C -1.348 175.268 176.600 0.026 0.000 0.918 97 E CA -0.340 56.071 56.400 0.017 0.000 0.765 97 E CB 2.789 32.505 29.700 0.026 0.000 1.218 97 E HN 0.463 nan 8.360 nan 0.000 0.425 98 E N 3.079 123.296 120.200 0.029 0.000 2.302 98 E HA 0.378 4.727 4.350 -0.001 0.000 0.263 98 E C -1.349 175.275 176.600 0.040 0.000 0.897 98 E CA -0.429 55.995 56.400 0.039 0.000 0.809 98 E CB 1.054 30.773 29.700 0.030 0.000 1.270 98 E HN 0.332 nan 8.360 nan 0.000 0.410 99 R N 3.365 123.895 120.500 0.050 0.000 2.808 99 R HA 0.479 4.818 4.340 -0.001 0.000 0.272 99 R C -2.553 173.779 176.300 0.053 0.000 0.995 99 R CA -2.173 53.955 56.100 0.047 0.000 0.917 99 R CB 1.825 32.156 30.300 0.051 0.000 1.217 99 R HN 0.429 nan 8.270 nan 0.000 0.471 100 P HA 0.023 nan 4.420 nan 0.000 0.268 100 P C -0.293 177.033 177.300 0.044 0.000 1.204 100 P CA -0.124 62.996 63.100 0.034 0.000 0.768 100 P CB 0.737 32.450 31.700 0.020 0.000 0.842 101 V N 4.196 124.127 119.914 0.027 0.000 2.405 101 V HA 0.157 4.277 4.120 -0.001 0.000 0.264 101 V C 1.530 177.563 176.094 -0.101 0.000 1.048 101 V CA 0.845 63.148 62.300 0.003 0.000 0.966 101 V CB 0.093 31.905 31.823 -0.019 0.000 1.015 101 V HN 0.857 nan 8.190 nan 0.000 0.477 102 T N 1.586 116.097 114.554 -0.073 0.000 3.541 102 T HA 0.275 4.625 4.350 -0.001 0.000 0.309 102 T C -0.162 174.506 174.700 -0.054 0.000 0.973 102 T CA -0.408 61.638 62.100 -0.091 0.000 0.993 102 T CB -0.453 68.409 68.868 -0.010 0.000 1.206 102 T HN 0.326 nan 8.240 nan 0.000 0.489 103 F N 2.306 122.285 119.950 0.048 0.000 2.389 103 F HA 0.786 5.312 4.527 -0.001 0.000 0.337 103 F C 0.390 176.220 175.800 0.050 0.000 1.112 103 F CA -1.487 56.536 58.000 0.039 0.000 1.192 103 F CB 0.334 39.349 39.000 0.026 0.000 1.185 103 F HN 0.177 nan 8.300 nan 0.000 0.552 104 S N 1.862 117.713 115.700 0.253 0.000 2.601 104 S HA 0.538 5.007 4.470 -0.001 0.000 0.271 104 S C 1.084 175.837 174.600 0.256 0.000 1.305 104 S CA -0.457 57.841 58.200 0.163 0.000 1.022 104 S CB 1.281 64.541 63.200 0.099 0.000 0.940 104 S HN 1.166 nan 8.310 nan 0.000 0.525 105 A N 1.206 124.126 122.820 0.167 0.000 1.986 105 A HA -0.122 4.198 4.320 -0.001 0.000 0.220 105 A C 2.045 179.671 177.584 0.070 0.000 1.171 105 A CA 1.548 53.673 52.037 0.146 0.000 0.640 105 A CB -0.774 18.270 19.000 0.074 0.000 0.811 105 A HN 0.821 nan 8.150 nan 0.000 0.451 106 E N -0.329 119.904 120.200 0.056 0.000 2.285 106 E HA -0.086 4.264 4.350 -0.001 0.000 0.194 106 E C 2.037 178.647 176.600 0.018 0.000 0.997 106 E CA 0.761 57.172 56.400 0.019 0.000 0.845 106 E CB -0.257 29.453 29.700 0.017 0.000 0.782 106 E HN 0.801 nan 8.360 nan 0.000 0.491 107 Q N -0.235 119.600 119.800 0.059 0.000 2.245 107 Q HA -0.034 4.305 4.340 -0.001 0.000 0.201 107 Q C 1.925 177.894 176.000 -0.051 0.000 0.955 107 Q CA 0.394 56.217 55.803 0.034 0.000 0.870 107 Q CB 0.093 28.892 28.738 0.102 0.000 0.945 107 Q HN 0.102 nan 8.270 nan 0.000 0.461 108 L N 0.053 121.242 121.223 -0.057 0.000 2.179 108 L HA 0.069 4.409 4.340 -0.001 0.000 0.208 108 L C 1.957 178.727 176.870 -0.167 0.000 1.096 108 L CA 1.397 56.107 54.840 -0.217 0.000 0.779 108 L CB -0.441 41.521 42.059 -0.160 0.000 0.922 108 L HN 0.065 nan 8.230 nan 0.000 0.443 109 A N -0.426 122.320 122.820 -0.123 0.000 1.872 109 A HA 0.034 4.353 4.320 -0.001 0.000 0.214 109 A C 2.451 180.003 177.584 -0.054 0.000 1.187 109 A CA 1.366 53.336 52.037 -0.111 0.000 0.614 109 A CB -1.071 17.871 19.000 -0.098 0.000 0.826 109 A HN 0.490 nan 8.150 nan 0.000 0.442 110 A N 0.149 122.945 122.820 -0.040 0.000 1.883 110 A HA 0.072 4.391 4.320 -0.001 0.000 0.217 110 A C 2.521 180.102 177.584 -0.006 0.000 1.186 110 A CA 2.465 54.489 52.037 -0.021 0.000 0.624 110 A CB -1.138 17.850 19.000 -0.020 0.000 0.822 110 A HN 1.043 nan 8.150 nan 0.000 0.444 111 A N -0.199 122.616 122.820 -0.008 0.000 1.845 111 A HA -0.067 4.252 4.320 -0.001 0.000 0.215 111 A C 2.120 179.809 177.584 0.175 0.000 1.195 111 A CA 1.514 53.588 52.037 0.062 0.000 0.616 111 A CB -0.839 18.163 19.000 0.004 0.000 0.832 111 A HN 0.483 nan 8.150 nan 0.000 0.443 112 L N -0.551 120.718 121.223 0.075 0.000 2.197 112 L HA -0.261 4.079 4.340 -0.001 0.000 0.215 112 L C 2.196 179.163 176.870 0.161 0.000 1.095 112 L CA 1.899 56.800 54.840 0.101 0.000 0.764 112 L CB -0.624 41.447 42.059 0.020 0.000 0.897 112 L HN 0.509 nan 8.230 nan 0.000 0.436 113 D N -0.630 119.830 120.400 0.100 0.000 2.234 113 D HA -0.137 4.503 4.640 -0.001 0.000 0.205 113 D C 2.120 178.454 176.300 0.056 0.000 0.962 113 D CA 1.252 55.294 54.000 0.070 0.000 0.855 113 D CB 0.230 41.045 40.800 0.025 0.000 0.951 113 D HN 0.294 nan 8.370 nan 0.000 0.500 114 T N -2.255 112.316 114.554 0.027 0.000 2.977 114 T HA -0.135 4.214 4.350 -0.001 0.000 0.271 114 T C 1.111 175.649 174.700 -0.269 0.000 1.105 114 T CA 0.625 62.631 62.100 -0.157 0.000 1.116 114 T CB -0.571 68.116 68.868 -0.303 0.000 0.878 114 T HN 0.083 nan 8.240 nan 0.000 0.509 115 F N 1.434 121.369 119.950 -0.026 0.000 2.668 115 F HA 0.456 4.982 4.527 -0.001 0.000 0.297 115 F C 1.121 176.908 175.800 -0.022 0.000 1.124 115 F CA -0.906 57.080 58.000 -0.023 0.000 1.353 115 F CB 0.041 39.031 39.000 -0.017 0.000 0.992 115 F HN -0.134 nan 8.300 nan 0.000 0.524 116 R N -0.033 120.527 120.500 0.099 0.000 2.474 116 R HA 0.628 4.967 4.340 -0.001 0.000 0.295 116 R C 0.735 177.036 176.300 0.001 0.000 0.980 116 R CA 0.147 56.281 56.100 0.057 0.000 0.934 116 R CB 1.417 31.751 30.300 0.057 0.000 1.101 116 R HN 0.378 nan 8.270 nan 0.000 0.469 117 G N 2.402 111.187 108.800 -0.026 0.000 2.545 117 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.240 117 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.240 117 G C -1.190 173.649 174.900 -0.101 0.000 1.172 117 G CA -0.403 44.662 45.100 -0.059 0.000 0.949 117 G HN 0.551 nan 8.290 nan 0.000 0.574 118 D N 1.820 122.173 120.400 -0.078 0.000 2.280 118 D HA 0.663 5.302 4.640 -0.001 0.000 0.236 118 D C 0.692 176.953 176.300 -0.065 0.000 1.082 118 D CA 0.383 54.334 54.000 -0.080 0.000 0.834 118 D CB 1.088 41.852 40.800 -0.061 0.000 1.100 118 D HN 0.879 nan 8.370 nan 0.000 0.486 119 I N -2.379 118.156 120.570 -0.058 0.000 3.095 119 I HA 0.551 4.720 4.170 -0.001 0.000 0.310 119 I C -0.748 175.351 176.117 -0.031 0.000 1.196 119 I CA -1.154 60.115 61.300 -0.053 0.000 0.985 119 I CB 2.465 40.433 38.000 -0.054 0.000 1.250 119 I HN -0.040 nan 8.210 nan 0.000 0.446 120 E N 2.252 122.430 120.200 -0.036 0.000 2.191 120 E HA 0.447 4.796 4.350 -0.001 0.000 0.278 120 E C -1.189 175.410 176.600 -0.002 0.000 0.972 120 E CA -0.681 55.708 56.400 -0.018 0.000 0.804 120 E CB 2.091 31.774 29.700 -0.028 0.000 1.110 120 E HN 0.498 nan 8.360 nan 0.000 0.394 121 Q N 3.210 123.020 119.800 0.017 0.000 2.323 121 Q HA 0.384 4.723 4.340 -0.001 0.000 0.271 121 Q C -1.422 174.581 176.000 0.005 0.000 1.048 121 Q CA -0.594 55.228 55.803 0.033 0.000 0.792 121 Q CB 1.334 30.118 28.738 0.076 0.000 1.280 121 Q HN 0.593 nan 8.270 nan 0.000 0.441 122 I N 6.163 126.725 120.570 -0.012 0.000 2.307 122 I HA 0.316 4.485 4.170 -0.001 0.000 0.287 122 I C -2.059 174.001 176.117 -0.095 0.000 1.054 122 I CA -2.085 59.185 61.300 -0.051 0.000 1.218 122 I CB 1.055 39.027 38.000 -0.046 0.000 1.398 122 I HN 0.484 nan 8.210 nan 0.000 0.475 123 P HA -0.035 nan 4.420 nan 0.000 0.270 123 P C -0.011 177.112 177.300 -0.296 0.000 1.221 123 P CA -0.020 62.840 63.100 -0.400 0.000 0.788 123 P CB 0.533 31.844 31.700 -0.648 0.000 0.904 124 S N 0.970 116.478 115.700 -0.320 0.000 2.572 124 S HA 0.074 4.543 4.470 -0.001 0.000 0.279 124 S C 1.411 175.964 174.600 -0.079 0.000 1.341 124 S CA -0.410 57.731 58.200 -0.099 0.000 1.043 124 S CB -0.158 63.057 63.200 0.025 0.000 0.887 124 S HN 0.262 nan 8.310 nan 0.000 0.516 125 M N 3.135 122.724 119.600 -0.018 0.000 2.446 125 M HA -0.018 4.462 4.480 -0.001 0.000 0.263 125 M C -0.310 175.920 176.300 -0.118 0.000 1.066 125 M CA 1.098 56.336 55.300 -0.103 0.000 1.087 125 M CB -0.892 31.620 32.600 -0.146 0.000 1.406 125 M HN 0.686 nan 8.290 nan 0.000 0.459 126 Y N 0.811 121.146 120.300 0.058 0.000 2.736 126 Y HA 0.216 4.766 4.550 -0.001 0.000 0.339 126 Y C 0.593 176.605 175.900 0.187 0.000 1.301 126 Y CA -0.525 57.663 58.100 0.146 0.000 1.676 126 Y CB -0.172 38.350 38.460 0.103 0.000 1.725 126 Y HN 0.069 nan 8.280 nan 0.000 0.466 127 S N -0.859 115.014 115.700 0.288 0.000 2.671 127 S HA 0.756 5.225 4.470 -0.001 0.000 0.277 127 S C 0.261 175.034 174.600 0.288 0.000 1.165 127 S CA -0.645 57.749 58.200 0.323 0.000 0.822 127 S CB 1.474 64.745 63.200 0.119 0.000 1.150 127 S HN 0.295 nan 8.310 nan 0.000 0.479 128 A N 0.158 123.157 122.820 0.299 0.000 2.307 128 A HA 0.446 4.765 4.320 -0.001 0.000 0.218 128 A C 0.570 178.203 177.584 0.082 0.000 1.228 128 A CA -0.300 51.834 52.037 0.161 0.000 0.857 128 A CB -0.724 18.427 19.000 0.251 0.000 0.897 128 A HN 0.702 nan 8.150 nan 0.000 0.495 129 L N 0.582 121.866 121.223 0.102 0.000 2.525 129 L HA 0.057 4.396 4.340 -0.001 0.000 0.278 129 L C 0.101 176.992 176.870 0.035 0.000 1.218 129 L CA 0.124 55.009 54.840 0.075 0.000 0.878 129 L CB 0.344 42.431 42.059 0.047 0.000 1.127 129 L HN 0.141 nan 8.230 nan 0.000 0.492 130 K N 2.592 123.020 120.400 0.048 0.000 2.172 130 K HA 0.340 4.659 4.320 -0.001 0.000 0.276 130 K C -1.065 175.596 176.600 0.101 0.000 1.013 130 K CA -0.186 56.133 56.287 0.053 0.000 0.913 130 K CB 0.965 33.481 32.500 0.027 0.000 1.055 130 K HN 0.273 nan 8.250 nan 0.000 0.461 131 Y N 1.583 121.868 120.300 -0.024 0.000 2.327 131 Y HA 0.290 4.840 4.550 -0.001 0.000 0.325 131 Y C -0.124 175.776 175.900 -0.001 0.000 0.999 131 Y CA 0.069 58.120 58.100 -0.081 0.000 1.195 131 Y CB 1.099 39.398 38.460 -0.267 0.000 1.132 131 Y HN 0.759 nan 8.280 nan 0.000 0.455 132 Q N 3.131 122.589 119.800 -0.571 0.000 2.457 132 Q HA -0.066 4.273 4.340 -0.001 0.000 0.283 132 Q C 1.445 177.375 176.000 -0.116 0.000 1.234 132 Q CA 2.023 57.584 55.803 -0.404 0.000 0.877 132 Q CB -2.604 25.808 28.738 -0.543 0.000 1.250 132 Q HN 2.574 nan 8.270 nan 0.000 0.481 133 G N -2.175 106.587 108.800 -0.064 0.000 2.234 133 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.235 133 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.235 133 G C 0.395 175.303 174.900 0.014 0.000 0.997 133 G CA 0.610 45.698 45.100 -0.020 0.000 0.623 133 G HN 1.179 nan 8.290 nan 0.000 0.514 134 K N 0.043 120.496 120.400 0.088 0.000 2.238 134 K HA 0.649 4.968 4.320 -0.001 0.000 0.239 134 K C -0.299 176.359 176.600 0.097 0.000 0.987 134 K CA -1.026 55.301 56.287 0.067 0.000 0.857 134 K CB 1.294 33.777 32.500 -0.029 0.000 1.154 134 K HN -0.008 nan 8.250 nan 0.000 0.439 135 K N 1.397 121.727 120.400 -0.116 0.000 2.270 135 K HA 0.126 4.445 4.320 -0.001 0.000 0.276 135 K C 1.039 177.531 176.600 -0.181 0.000 1.023 135 K CA 0.128 56.221 56.287 -0.323 0.000 0.955 135 K CB 0.390 32.307 32.500 -0.971 0.000 0.975 135 K HN 0.483 nan 8.250 nan 0.000 0.471 136 L N 2.446 123.605 121.223 -0.108 0.000 2.013 136 L HA -0.283 4.057 4.340 -0.001 0.000 0.212 136 L C 1.986 178.860 176.870 0.006 0.000 1.073 136 L CA 1.553 56.402 54.840 0.015 0.000 0.753 136 L CB -0.646 41.375 42.059 -0.064 0.000 0.890 136 L HN 0.824 nan 8.230 nan 0.000 0.432 137 Y N -0.162 120.146 120.300 0.012 0.000 2.241 137 Y HA -0.227 4.322 4.550 -0.001 0.000 0.286 137 Y C 2.152 178.003 175.900 -0.080 0.000 1.166 137 Y CA 0.903 58.939 58.100 -0.106 0.000 1.203 137 Y CB -1.365 37.109 38.460 0.023 0.000 0.977 137 Y HN 0.215 nan 8.280 nan 0.000 0.529 138 E N -0.145 120.099 120.200 0.074 0.000 2.085 138 E HA -0.230 4.119 4.350 -0.001 0.000 0.194 138 E C 1.867 178.398 176.600 -0.115 0.000 0.994 138 E CA 1.915 58.319 56.400 0.006 0.000 0.801 138 E CB -0.494 29.079 29.700 -0.212 0.000 0.743 138 E HN 0.647 nan 8.360 nan 0.000 0.453 139 Y N 0.605 120.869 120.300 -0.060 0.000 2.200 139 Y HA -0.137 4.412 4.550 -0.002 0.000 0.290 139 Y C 2.446 178.286 175.900 -0.101 0.000 1.137 139 Y CA 0.829 58.891 58.100 -0.063 0.000 1.163 139 Y CB -0.585 37.830 38.460 -0.076 0.000 0.988 139 Y HN 0.036 nan 8.280 nan 0.000 0.518 140 A N 0.950 123.745 122.820 -0.042 0.000 1.841 140 A HA -0.269 4.050 4.320 -0.001 0.000 0.216 140 A C 2.208 179.731 177.584 -0.101 0.000 1.199 140 A CA 2.169 54.049 52.037 -0.261 0.000 0.621 140 A CB -0.839 17.602 19.000 -0.932 0.000 0.835 140 A HN 0.437 nan 8.150 nan 0.000 0.445 141 R N -0.714 119.768 120.500 -0.029 0.000 2.211 141 R HA -0.137 4.203 4.340 -0.001 0.000 0.240 141 R C 1.674 178.004 176.300 0.049 0.000 1.144 141 R CA 1.352 57.499 56.100 0.078 0.000 0.992 141 R CB -0.196 30.167 30.300 0.104 0.000 0.869 141 R HN 0.516 nan 8.270 nan 0.000 0.462 142 Q N -0.571 119.241 119.800 0.019 0.000 2.360 142 Q HA 0.110 4.449 4.340 -0.001 0.000 0.202 142 Q C 0.667 176.683 176.000 0.026 0.000 0.915 142 Q CA 0.698 56.509 55.803 0.013 0.000 0.943 142 Q CB 1.160 29.887 28.738 -0.018 0.000 1.064 142 Q HN 0.512 nan 8.270 nan 0.000 0.511 143 G N 1.651 110.471 108.800 0.033 0.000 2.289 143 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.280 143 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.280 143 G C -0.147 174.774 174.900 0.035 0.000 1.089 143 G CA 0.071 45.193 45.100 0.036 0.000 0.939 143 G HN 0.291 nan 8.290 nan 0.000 0.499 144 I N -0.668 119.928 120.570 0.043 0.000 2.619 144 I HA 0.511 4.681 4.170 -0.001 0.000 0.292 144 I C -0.029 176.101 176.117 0.022 0.000 1.100 144 I CA -0.908 60.427 61.300 0.060 0.000 1.043 144 I CB 2.307 40.393 38.000 0.143 0.000 1.239 144 I HN 0.239 nan 8.210 nan 0.000 0.420 145 E N 4.770 124.953 120.200 -0.029 0.000 2.221 145 E HA 0.719 5.068 4.350 -0.001 0.000 0.268 145 E C -1.432 175.049 176.600 -0.198 0.000 0.933 145 E CA -0.753 55.584 56.400 -0.105 0.000 0.809 145 E CB 2.538 32.186 29.700 -0.086 0.000 1.190 145 E HN 0.445 nan 8.360 nan 0.000 0.406 146 V N 0.635 120.341 119.914 -0.348 0.000 2.962 146 V HA 0.670 4.789 4.120 -0.001 0.000 0.313 146 V C -2.735 173.067 176.094 -0.487 0.000 1.099 146 V CA -2.417 59.541 62.300 -0.570 0.000 0.971 146 V CB 1.314 32.444 31.823 -1.154 0.000 1.028 146 V HN 0.610 nan 8.190 nan 0.000 0.430 147 P HA 0.524 nan 4.420 nan 0.000 0.271 147 P C -0.920 176.199 177.300 -0.302 0.000 1.216 147 P CA 0.012 62.944 63.100 -0.281 0.000 0.771 147 P CB 0.440 32.033 31.700 -0.179 0.000 0.864 148 R N 1.114 121.496 120.500 -0.197 0.000 2.778 148 R HA 0.675 5.014 4.340 -0.001 0.000 0.277 148 R C 0.051 176.297 176.300 -0.090 0.000 0.977 148 R CA -0.471 55.536 56.100 -0.155 0.000 0.950 148 R CB 1.248 31.456 30.300 -0.153 0.000 1.165 148 R HN 0.413 nan 8.270 nan 0.000 0.474 149 E N 0.989 121.153 120.200 -0.059 0.000 2.158 149 E HA 0.623 4.973 4.350 -0.001 0.000 0.271 149 E C -0.565 176.018 176.600 -0.029 0.000 0.911 149 E CA -0.679 55.700 56.400 -0.034 0.000 0.767 149 E CB 1.556 31.249 29.700 -0.013 0.000 1.120 149 E HN 0.806 nan 8.360 nan 0.000 0.405 150 A N 3.276 126.081 122.820 -0.026 0.000 2.567 150 A HA 0.407 4.726 4.320 -0.001 0.000 0.240 150 A C 0.396 177.977 177.584 -0.005 0.000 1.053 150 A CA 0.106 52.132 52.037 -0.019 0.000 0.755 150 A CB -0.008 18.980 19.000 -0.020 0.000 0.978 150 A HN 0.650 nan 8.150 nan 0.000 0.507 151 R N 3.130 123.634 120.500 0.007 0.000 2.604 151 R HA 0.474 4.813 4.340 -0.001 0.000 0.287 151 R C -2.756 173.558 176.300 0.023 0.000 0.970 151 R CA -1.880 54.234 56.100 0.024 0.000 0.946 151 R CB 1.518 31.847 30.300 0.049 0.000 1.127 151 R HN 0.544 nan 8.270 nan 0.000 0.473 152 P HA 0.211 nan 4.420 nan 0.000 0.288 152 P C -0.508 176.798 177.300 0.009 0.000 1.363 152 P CA -0.159 62.946 63.100 0.008 0.000 0.837 152 P CB 0.476 32.178 31.700 0.003 0.000 0.981 153 I N 0.194 120.765 120.570 0.002 0.000 3.100 153 I HA 0.720 4.890 4.170 -0.001 0.000 0.312 153 I C -0.670 175.398 176.117 -0.081 0.000 1.063 153 I CA -0.989 60.303 61.300 -0.013 0.000 1.031 153 I CB 2.225 40.241 38.000 0.026 0.000 1.243 153 I HN -0.000 nan 8.210 nan 0.000 0.483 154 T N 2.390 116.840 114.554 -0.172 0.000 2.890 154 T HA 0.405 4.754 4.350 -0.001 0.000 0.295 154 T C -0.602 173.803 174.700 -0.492 0.000 0.993 154 T CA -0.321 61.562 62.100 -0.361 0.000 0.979 154 T CB 1.587 70.120 68.868 -0.558 0.000 0.967 154 T HN 0.397 nan 8.240 nan 0.000 0.441 155 V N 5.537 125.269 119.914 -0.303 0.000 2.353 155 V HA 0.187 4.306 4.120 -0.001 0.000 0.264 155 V C 0.283 176.257 176.094 -0.200 0.000 1.049 155 V CA -0.241 61.954 62.300 -0.175 0.000 0.896 155 V CB 0.061 31.883 31.823 -0.001 0.000 1.025 155 V HN 0.946 nan 8.190 nan 0.000 0.475 156 Y N 2.388 122.673 120.300 -0.025 0.000 2.337 156 Y HA 0.109 4.658 4.550 -0.001 0.000 0.293 156 Y C 1.255 177.193 175.900 0.064 0.000 1.123 156 Y CA 0.679 58.761 58.100 -0.029 0.000 1.201 156 Y CB 0.564 38.908 38.460 -0.194 0.000 1.011 156 Y HN 0.611 nan 8.280 nan 0.000 0.545 157 E N 0.096 120.444 120.200 0.248 0.000 2.388 157 E HA 0.321 4.670 4.350 -0.001 0.000 0.289 157 E C -2.131 174.571 176.600 0.171 0.000 0.944 157 E CA -0.518 56.002 56.400 0.199 0.000 0.792 157 E CB 1.381 31.214 29.700 0.220 0.000 1.239 157 E HN 0.077 nan 8.360 nan 0.000 0.412 158 L N 6.054 127.356 121.223 0.133 0.000 2.356 158 L HA 0.564 4.904 4.340 -0.001 0.000 0.277 158 L C -1.547 175.396 176.870 0.120 0.000 0.996 158 L CA -0.753 54.159 54.840 0.120 0.000 0.822 158 L CB 0.948 43.072 42.059 0.108 0.000 1.256 158 L HN 0.575 nan 8.230 nan 0.000 0.413 159 L N 5.203 126.495 121.223 0.114 0.000 2.305 159 L HA 0.333 4.673 4.340 -0.001 0.000 0.284 159 L C -0.791 176.158 176.870 0.131 0.000 1.013 159 L CA -0.543 54.366 54.840 0.115 0.000 0.819 159 L CB 1.750 43.854 42.059 0.075 0.000 1.227 159 L HN 0.540 nan 8.230 nan 0.000 0.417 160 F N 4.894 124.864 119.950 0.032 0.000 2.509 160 F HA 0.215 4.741 4.527 -0.001 0.000 0.350 160 F C 1.070 176.891 175.800 0.035 0.000 1.220 160 F CA -0.414 57.604 58.000 0.030 0.000 1.151 160 F CB 0.302 39.323 39.000 0.035 0.000 1.379 160 F HN 0.354 nan 8.300 nan 0.000 0.610 161 I N 4.638 124.956 120.570 -0.421 0.000 2.202 161 I HA -0.112 4.058 4.170 -0.001 0.000 0.242 161 I C 1.174 176.906 176.117 -0.642 0.000 1.091 161 I CA 1.328 62.395 61.300 -0.387 0.000 1.368 161 I CB -1.087 36.783 38.000 -0.216 0.000 1.058 161 I HN 0.666 nan 8.210 nan 0.000 0.410 162 R N -0.848 119.059 120.500 -0.988 0.000 2.888 162 R HA 0.328 4.667 4.340 -0.001 0.000 0.277 162 R C -1.036 175.029 176.300 -0.392 0.000 0.981 162 R CA -0.771 54.877 56.100 -0.753 0.000 0.841 162 R CB 1.364 31.500 30.300 -0.272 0.000 1.405 162 R HN 0.128 nan 8.270 nan 0.000 0.472 163 H N 0.124 119.168 119.070 -0.043 0.000 3.243 163 H HA 0.259 4.814 4.556 -0.001 0.000 0.330 163 H C -1.630 173.760 175.328 0.104 0.000 1.269 163 H CA -0.466 55.686 56.048 0.173 0.000 1.632 163 H CB 1.404 31.445 29.762 0.464 0.000 1.982 163 H HN 0.668 nan 8.280 nan 0.000 0.536 164 E N 3.910 124.207 120.200 0.161 0.000 2.220 164 E HA 0.396 4.745 4.350 -0.001 0.000 0.256 164 E C 0.643 177.265 176.600 0.037 0.000 0.881 164 E CA -0.221 56.184 56.400 0.009 0.000 0.766 164 E CB 2.282 31.980 29.700 -0.003 0.000 1.187 164 E HN 0.909 nan 8.360 nan 0.000 0.419 165 G N 4.202 112.981 108.800 -0.034 0.000 2.565 165 G HA2 -0.391 3.568 3.960 -0.001 0.000 0.295 165 G HA3 -0.391 3.568 3.960 -0.001 0.000 0.295 165 G C 0.495 175.451 174.900 0.095 0.000 1.165 165 G CA 0.409 45.513 45.100 0.006 0.000 0.977 165 G HN 0.553 nan 8.290 nan 0.000 0.546 166 N N 2.499 121.250 118.700 0.085 0.000 2.268 166 N HA 0.300 5.039 4.740 -0.001 0.000 0.204 166 N C 0.105 175.679 175.510 0.107 0.000 1.124 166 N CA 0.625 53.737 53.050 0.104 0.000 0.838 166 N CB 0.430 38.955 38.487 0.063 0.000 0.994 166 N HN 0.599 nan 8.380 nan 0.000 0.489 167 E N 0.309 120.589 120.200 0.132 0.000 2.191 167 E HA 0.401 4.751 4.350 -0.001 0.000 0.274 167 E C -1.251 175.439 176.600 0.150 0.000 0.948 167 E CA -0.876 55.580 56.400 0.094 0.000 0.802 167 E CB 2.006 31.731 29.700 0.042 0.000 1.137 167 E HN -0.081 nan 8.360 nan 0.000 0.397 168 L N 2.348 123.607 121.223 0.061 0.000 2.441 168 L HA 0.370 4.709 4.340 -0.001 0.000 0.270 168 L C -1.189 175.676 176.870 -0.008 0.000 0.973 168 L CA -0.298 54.568 54.840 0.043 0.000 0.842 168 L CB 1.761 43.819 42.059 -0.002 0.000 1.239 168 L HN 0.567 nan 8.230 nan 0.000 0.406 169 E N 5.115 125.282 120.200 -0.056 0.000 2.183 169 E HA 0.758 5.108 4.350 -0.001 0.000 0.271 169 E C -1.709 174.841 176.600 -0.082 0.000 0.919 169 E CA -0.591 55.769 56.400 -0.067 0.000 0.781 169 E CB 1.310 30.952 29.700 -0.097 0.000 1.140 169 E HN 0.760 nan 8.360 nan 0.000 0.402 170 L N 2.545 123.758 121.223 -0.017 0.000 2.409 170 L HA 0.538 4.877 4.340 -0.001 0.000 0.255 170 L C -0.847 176.051 176.870 0.046 0.000 1.027 170 L CA -0.977 53.869 54.840 0.009 0.000 0.834 170 L CB 2.333 44.409 42.059 0.028 0.000 1.426 170 L HN 0.621 nan 8.230 nan 0.000 0.411 171 E N 1.680 121.917 120.200 0.061 0.000 2.241 171 E HA 0.658 5.008 4.350 -0.001 0.000 0.263 171 E C -1.759 174.909 176.600 0.114 0.000 0.882 171 E CA -0.429 56.024 56.400 0.088 0.000 0.769 171 E CB 1.758 31.494 29.700 0.060 0.000 1.185 171 E HN 0.474 nan 8.360 nan 0.000 0.415 172 I N 2.900 123.566 120.570 0.162 0.000 2.689 172 I HA 0.344 4.513 4.170 -0.001 0.000 0.299 172 I C -0.494 175.799 176.117 0.293 0.000 1.059 172 I CA -1.001 60.419 61.300 0.200 0.000 1.055 172 I CB 2.183 40.285 38.000 0.169 0.000 1.243 172 I HN 0.566 nan 8.210 nan 0.000 0.425 173 H N 4.785 123.962 119.070 0.178 0.000 2.481 173 H HA 0.648 5.204 4.556 -0.001 0.000 0.333 173 H C -1.147 174.367 175.328 0.310 0.000 1.066 173 H CA -0.642 55.535 56.048 0.215 0.000 1.209 173 H CB 1.547 31.423 29.762 0.191 0.000 1.445 173 H HN 0.907 nan 8.280 nan 0.000 0.488 174 C N 2.508 122.016 119.300 0.347 0.000 3.291 174 C HA 0.622 5.081 4.460 -0.001 0.000 0.316 174 C C 0.404 175.534 174.990 0.233 0.000 1.391 174 C CA -0.913 58.216 59.018 0.184 0.000 1.394 174 C CB 0.973 28.809 27.740 0.160 0.000 1.744 174 C HN 0.854 nan 8.230 nan 0.000 0.461 175 S N 0.576 116.339 115.700 0.106 0.000 2.624 175 S HA 0.513 4.982 4.470 -0.001 0.000 0.263 175 S C -0.130 174.552 174.600 0.137 0.000 1.287 175 S CA -0.363 57.938 58.200 0.168 0.000 0.990 175 S CB 0.333 63.569 63.200 0.059 0.000 0.950 175 S HN 1.202 nan 8.310 nan 0.000 0.561 176 K N 0.098 120.577 120.400 0.131 0.000 2.485 176 K HA 0.451 4.770 4.320 -0.001 0.000 0.277 176 K C 1.041 177.699 176.600 0.096 0.000 0.990 176 K CA 0.574 56.931 56.287 0.116 0.000 0.994 176 K CB -0.824 31.742 32.500 0.110 0.000 0.906 176 K HN 1.631 nan 8.250 nan 0.000 0.488 177 G N 1.236 110.080 108.800 0.074 0.000 2.136 177 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.242 177 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.242 177 G C -0.318 174.626 174.900 0.073 0.000 0.989 177 G CA 0.286 45.426 45.100 0.067 0.000 0.682 177 G HN 0.820 nan 8.290 nan 0.000 0.522 178 T N 0.722 115.290 114.554 0.024 0.000 2.771 178 T HA 0.471 4.820 4.350 -0.001 0.000 0.291 178 T C -0.345 174.297 174.700 -0.096 0.000 0.954 178 T CA 0.024 62.151 62.100 0.044 0.000 1.045 178 T CB 0.778 69.681 68.868 0.059 0.000 0.917 178 T HN 0.202 nan 8.240 nan 0.000 0.484 179 Y N 4.045 124.327 120.300 -0.030 0.000 2.751 179 Y HA 0.239 4.788 4.550 -0.001 0.000 0.333 179 Y C 1.428 177.269 175.900 -0.099 0.000 1.122 179 Y CA -1.142 56.920 58.100 -0.064 0.000 1.367 179 Y CB -0.266 38.186 38.460 -0.013 0.000 1.242 179 Y HN 0.566 nan 8.280 nan 0.000 0.505 180 I N 0.735 121.231 120.570 -0.124 0.000 2.185 180 I HA -0.385 3.784 4.170 -0.001 0.000 0.246 180 I C 2.577 178.653 176.117 -0.068 0.000 1.088 180 I CA 1.438 62.657 61.300 -0.136 0.000 1.347 180 I CB -0.612 37.227 38.000 -0.267 0.000 1.041 180 I HN 0.639 nan 8.210 nan 0.000 0.415 181 R N 0.365 120.846 120.500 -0.033 0.000 2.159 181 R HA -0.245 4.094 4.340 -0.001 0.000 0.249 181 R C 2.214 178.532 176.300 0.030 0.000 1.136 181 R CA 2.707 58.817 56.100 0.018 0.000 0.951 181 R CB -0.392 29.965 30.300 0.094 0.000 0.876 181 R HN 0.352 nan 8.270 nan 0.000 0.440 182 T N 0.956 115.554 114.554 0.074 0.000 2.867 182 T HA -0.058 4.292 4.350 -0.001 0.000 0.268 182 T C 1.821 176.539 174.700 0.030 0.000 1.057 182 T CA 1.182 63.315 62.100 0.055 0.000 1.136 182 T CB -0.069 68.837 68.868 0.064 0.000 0.874 182 T HN 0.226 nan 8.240 nan 0.000 0.466 183 I N 0.814 121.373 120.570 -0.019 0.000 2.179 183 I HA -0.159 4.011 4.170 -0.001 0.000 0.242 183 I C 2.148 178.081 176.117 -0.307 0.000 1.088 183 I CA 0.970 62.157 61.300 -0.188 0.000 1.357 183 I CB -0.337 37.485 38.000 -0.297 0.000 1.051 183 I HN 0.191 nan 8.210 nan 0.000 0.409 184 I N 0.510 120.963 120.570 -0.195 0.000 2.179 184 I HA -0.321 3.849 4.170 -0.001 0.000 0.242 184 I C 2.395 178.460 176.117 -0.087 0.000 1.088 184 I CA 1.662 62.866 61.300 -0.161 0.000 1.357 184 I CB -1.391 36.550 38.000 -0.099 0.000 1.051 184 I HN 0.337 nan 8.210 nan 0.000 0.409 185 D N 0.651 121.034 120.400 -0.027 0.000 2.144 185 D HA -0.196 4.444 4.640 -0.001 0.000 0.199 185 D C 1.620 177.938 176.300 0.030 0.000 0.984 185 D CA 1.232 55.242 54.000 0.016 0.000 0.834 185 D CB 0.154 40.975 40.800 0.035 0.000 0.955 185 D HN 0.270 nan 8.370 nan 0.000 0.465 186 D N -0.222 120.209 120.400 0.050 0.000 2.077 186 D HA -0.127 4.512 4.640 -0.001 0.000 0.196 186 D C 1.985 178.384 176.300 0.165 0.000 0.986 186 D CA 0.510 54.599 54.000 0.150 0.000 0.829 186 D CB -0.347 40.649 40.800 0.326 0.000 0.983 186 D HN 0.129 nan 8.370 nan 0.000 0.453 187 L N 0.743 121.997 121.223 0.051 0.000 2.043 187 L HA -0.065 4.275 4.340 -0.001 0.000 0.212 187 L C 2.114 178.964 176.870 -0.032 0.000 1.075 187 L CA 2.255 57.085 54.840 -0.016 0.000 0.752 187 L CB -1.159 40.700 42.059 -0.333 0.000 0.891 187 L HN 0.126 nan 8.230 nan 0.000 0.432 188 G N -1.175 107.602 108.800 -0.038 0.000 2.462 188 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.220 188 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.220 188 G C 1.410 176.322 174.900 0.019 0.000 1.121 188 G CA 0.845 45.938 45.100 -0.012 0.000 0.758 188 G HN 0.486 nan 8.290 nan 0.000 0.559 189 E N 0.561 120.782 120.200 0.036 0.000 2.122 189 E HA 0.036 4.386 4.350 -0.001 0.000 0.190 189 E C 2.454 179.076 176.600 0.036 0.000 0.977 189 E CA 0.516 56.941 56.400 0.042 0.000 0.820 189 E CB -0.216 29.512 29.700 0.046 0.000 0.770 189 E HN 0.359 nan 8.360 nan 0.000 0.462 190 K N 0.815 121.241 120.400 0.044 0.000 2.032 190 K HA -0.065 4.255 4.320 -0.001 0.000 0.209 190 K C 2.275 178.874 176.600 -0.002 0.000 1.048 190 K CA 0.994 57.298 56.287 0.029 0.000 0.927 190 K CB -0.187 32.353 32.500 0.065 0.000 0.712 190 K HN 0.047 nan 8.250 nan 0.000 0.441 191 L N -1.121 120.074 121.223 -0.046 0.000 2.093 191 L HA -0.079 4.260 4.340 -0.001 0.000 0.208 191 L C 1.518 178.433 176.870 0.075 0.000 1.085 191 L CA 1.228 56.025 54.840 -0.070 0.000 0.755 191 L CB -0.337 41.555 42.059 -0.278 0.000 0.904 191 L HN 0.617 nan 8.230 nan 0.000 0.435 192 G N -1.435 107.408 108.800 0.072 0.000 2.168 192 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.197 192 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.197 192 G C 0.644 175.606 174.900 0.104 0.000 0.997 192 G CA 0.115 45.268 45.100 0.089 0.000 0.658 192 G HN 0.455 nan 8.290 nan 0.000 0.513 193 C N -1.181 118.192 119.300 0.121 0.000 3.294 193 C HA 0.733 5.192 4.460 -0.001 0.000 0.441 193 C C 1.584 176.631 174.990 0.095 0.000 1.364 193 C CA 0.421 59.511 59.018 0.120 0.000 2.059 193 C CB 0.070 27.915 27.740 0.175 0.000 2.925 193 C HN 2.402 nan 8.230 nan 0.000 0.633 194 G N 0.573 109.422 108.800 0.082 0.000 2.612 194 G HA2 0.492 4.451 3.960 -0.001 0.000 0.686 194 G HA3 0.492 4.451 3.960 -0.001 0.000 0.686 194 G C -0.759 174.188 174.900 0.080 0.000 1.274 194 G CA -0.307 44.837 45.100 0.074 0.000 0.849 194 G HN 2.372 nan 8.290 nan 0.000 0.595 195 A N 1.186 124.057 122.820 0.084 0.000 2.572 195 A HA 0.750 5.070 4.320 -0.001 0.000 0.303 195 A C -0.677 176.960 177.584 0.088 0.000 1.059 195 A CA 0.341 52.415 52.037 0.062 0.000 0.788 195 A CB 0.780 19.776 19.000 -0.007 0.000 1.282 195 A HN 2.463 nan 8.150 nan 0.000 0.397 196 H N 0.253 119.324 119.070 0.002 0.000 2.731 196 H HA 0.805 5.360 4.556 -0.001 0.000 0.368 196 H C -1.079 174.247 175.328 -0.003 0.000 1.168 196 H CA -1.049 54.995 56.048 -0.006 0.000 1.181 196 H CB 1.185 30.941 29.762 -0.010 0.000 1.743 196 H HN 0.432 nan 8.280 nan 0.000 0.547 197 V N 3.127 123.050 119.914 0.015 0.000 2.530 197 V HA 0.038 4.157 4.120 -0.001 0.000 0.282 197 V C 1.704 177.801 176.094 0.006 0.000 1.048 197 V CA -0.098 62.182 62.300 -0.032 0.000 0.997 197 V CB 0.622 32.440 31.823 -0.008 0.000 0.987 197 V HN 0.827 nan 8.190 nan 0.000 0.477 198 I N 1.546 122.107 120.570 -0.016 0.000 4.187 198 I HA 0.416 4.585 4.170 -0.001 0.000 0.326 198 I C 0.137 176.327 176.117 0.120 0.000 1.302 198 I CA 0.169 61.499 61.300 0.050 0.000 1.196 198 I CB 0.499 38.509 38.000 0.016 0.000 1.095 198 I HN 0.510 nan 8.210 nan 0.000 0.411 199 Y N 2.165 122.452 120.300 -0.020 0.000 2.386 199 Y HA 0.738 5.288 4.550 -0.001 0.000 0.334 199 Y C -1.899 174.001 175.900 -0.000 0.000 1.002 199 Y CA -1.353 56.743 58.100 -0.007 0.000 1.068 199 Y CB 1.965 40.419 38.460 -0.011 0.000 1.203 199 Y HN 0.089 nan 8.280 nan 0.000 0.443 200 L N 6.996 127.821 121.223 -0.664 0.000 2.516 200 L HA 0.642 4.982 4.340 -0.001 0.000 0.267 200 L C -1.727 174.859 176.870 -0.473 0.000 0.957 200 L CA -0.513 54.076 54.840 -0.418 0.000 0.860 200 L CB 1.856 43.806 42.059 -0.181 0.000 1.265 200 L HN 0.775 nan 8.230 nan 0.000 0.403 201 R N 3.686 124.033 120.500 -0.255 0.000 2.538 201 R HA 0.522 4.861 4.340 -0.001 0.000 0.292 201 R C -1.099 175.237 176.300 0.060 0.000 1.008 201 R CA -0.813 55.219 56.100 -0.114 0.000 0.896 201 R CB 1.497 31.736 30.300 -0.101 0.000 1.187 201 R HN 0.758 nan 8.270 nan 0.000 0.440 202 R N 5.114 125.635 120.500 0.035 0.000 2.216 202 R HA 0.178 4.517 4.340 -0.001 0.000 0.332 202 R C 0.455 176.670 176.300 -0.142 0.000 1.056 202 R CA -0.112 55.898 56.100 -0.149 0.000 0.901 202 R CB 0.568 30.759 30.300 -0.181 0.000 1.039 202 R HN 0.720 nan 8.270 nan 0.000 0.456 203 L N 2.977 124.102 121.223 -0.163 0.000 2.049 203 L HA 0.224 4.564 4.340 -0.001 0.000 0.203 203 L C 0.899 177.706 176.870 -0.105 0.000 1.074 203 L CA 0.927 55.709 54.840 -0.097 0.000 0.749 203 L CB -0.267 41.747 42.059 -0.075 0.000 0.907 203 L HN 0.675 nan 8.230 nan 0.000 0.439 204 A N -0.963 121.767 122.820 -0.151 0.000 2.569 204 A HA 0.713 5.032 4.320 -0.001 0.000 0.290 204 A C -1.377 176.148 177.584 -0.097 0.000 1.136 204 A CA -0.384 51.599 52.037 -0.090 0.000 0.710 204 A CB 2.021 20.975 19.000 -0.077 0.000 1.303 204 A HN -0.178 nan 8.150 nan 0.000 0.413 205 V N 1.137 121.055 119.914 0.008 0.000 2.482 205 V HA 0.630 4.749 4.120 -0.001 0.000 0.295 205 V C 0.564 176.667 176.094 0.015 0.000 1.026 205 V CA 0.724 63.043 62.300 0.031 0.000 0.856 205 V CB 0.456 32.342 31.823 0.105 0.000 1.001 205 V HN 1.902 nan 8.190 nan 0.000 0.424 206 S N 3.865 119.547 115.700 -0.030 0.000 3.426 206 S HA -0.227 4.243 4.470 -0.001 0.000 0.630 206 S C 1.139 175.667 174.600 -0.119 0.000 2.670 206 S CA 1.589 59.724 58.200 -0.109 0.000 3.374 206 S CB -0.662 62.388 63.200 -0.251 0.000 0.296 206 S HN 1.834 nan 8.310 nan 0.000 1.445 207 K N 0.016 120.302 120.400 -0.191 0.000 2.862 207 K HA 0.419 4.738 4.320 -0.001 0.000 0.229 207 K C -0.021 176.556 176.600 -0.039 0.000 1.107 207 K CA 0.297 56.513 56.287 -0.119 0.000 1.222 207 K CB -0.702 31.723 32.500 -0.124 0.000 1.067 207 K HN 0.481 nan 8.250 nan 0.000 0.464 208 Y N 0.937 121.211 120.300 -0.043 0.000 2.316 208 Y HA 0.196 4.745 4.550 -0.001 0.000 0.331 208 Y C -1.872 174.002 175.900 -0.044 0.000 1.083 208 Y CA -2.662 55.416 58.100 -0.037 0.000 1.206 208 Y CB 1.310 39.752 38.460 -0.029 0.000 1.195 208 Y HN 0.192 nan 8.280 nan 0.000 0.497 209 P HA -0.076 nan 4.420 nan 0.000 0.269 209 P C 0.718 178.020 177.300 0.003 0.000 1.252 209 P CA 0.104 63.231 63.100 0.044 0.000 0.780 209 P CB 0.547 32.265 31.700 0.030 0.000 0.829 210 V N 1.636 121.547 119.914 -0.005 0.000 2.828 210 V HA -0.255 3.865 4.120 -0.001 0.000 0.260 210 V C 1.387 177.463 176.094 -0.030 0.000 1.101 210 V CA 1.639 63.926 62.300 -0.022 0.000 1.123 210 V CB -1.107 30.701 31.823 -0.024 0.000 0.704 210 V HN 0.262 nan 8.190 nan 0.000 0.493 211 E N 0.474 120.658 120.200 -0.026 0.000 2.338 211 E HA -0.038 4.312 4.350 -0.001 0.000 0.197 211 E C 2.092 178.671 176.600 -0.035 0.000 1.007 211 E CA 0.636 57.019 56.400 -0.029 0.000 0.849 211 E CB -0.253 29.434 29.700 -0.021 0.000 0.774 211 E HN 0.501 nan 8.360 nan 0.000 0.506 212 R N -0.396 120.078 120.500 -0.044 0.000 2.312 212 R HA 0.238 4.577 4.340 -0.001 0.000 0.205 212 R C 0.705 176.971 176.300 -0.056 0.000 0.904 212 R CA -0.111 55.957 56.100 -0.054 0.000 1.052 212 R CB -0.321 29.929 30.300 -0.085 0.000 1.014 212 R HN 0.296 nan 8.270 nan 0.000 0.503 213 M N 1.419 120.986 119.600 -0.054 0.000 2.245 213 M HA 0.060 4.539 4.480 -0.001 0.000 0.330 213 M C -0.179 176.111 176.300 -0.016 0.000 1.098 213 M CA 0.176 55.450 55.300 -0.042 0.000 1.172 213 M CB 0.769 33.346 32.600 -0.039 0.000 1.467 213 M HN -0.103 nan 8.290 nan 0.000 0.454 214 V N 0.967 120.892 119.914 0.018 0.000 2.971 214 V HA 0.748 4.867 4.120 -0.001 0.000 0.309 214 V C -0.401 175.741 176.094 0.080 0.000 1.130 214 V CA -0.675 61.671 62.300 0.077 0.000 0.964 214 V CB 1.458 33.406 31.823 0.209 0.000 1.029 214 V HN 0.935 nan 8.190 nan 0.000 0.427 215 T N 1.088 115.702 114.554 0.101 0.000 2.899 215 T HA 0.479 4.828 4.350 -0.001 0.000 0.284 215 T C 0.882 175.643 174.700 0.102 0.000 1.004 215 T CA 0.001 62.150 62.100 0.081 0.000 1.043 215 T CB 1.537 70.443 68.868 0.064 0.000 1.013 215 T HN 0.957 nan 8.240 nan 0.000 0.518 216 L N 0.680 121.941 121.223 0.065 0.000 2.042 216 L HA 0.022 4.361 4.340 -0.001 0.000 0.210 216 L C 2.602 179.502 176.870 0.050 0.000 1.076 216 L CA 1.980 56.852 54.840 0.054 0.000 0.749 216 L CB -1.082 40.999 42.059 0.036 0.000 0.893 216 L HN 0.933 nan 8.230 nan 0.000 0.432 217 E N -1.498 118.736 120.200 0.057 0.000 2.110 217 E HA -0.287 4.063 4.350 -0.001 0.000 0.193 217 E C 2.231 178.871 176.600 0.068 0.000 0.988 217 E CA 1.326 57.756 56.400 0.050 0.000 0.804 217 E CB -0.207 29.522 29.700 0.049 0.000 0.745 217 E HN 0.682 nan 8.360 nan 0.000 0.458 218 H N -0.155 118.919 119.070 0.006 0.000 2.387 218 H HA -0.047 4.509 4.556 -0.001 0.000 0.299 218 H C 1.787 177.117 175.328 0.003 0.000 1.090 218 H CA 1.811 57.861 56.048 0.004 0.000 1.332 218 H CB -0.218 29.548 29.762 0.007 0.000 1.386 218 H HN 0.189 nan 8.280 nan 0.000 0.516 219 L N -0.225 120.934 121.223 -0.107 0.000 2.027 219 L HA -0.130 4.209 4.340 -0.001 0.000 0.206 219 L C 2.690 179.470 176.870 -0.150 0.000 1.074 219 L CA 1.429 56.175 54.840 -0.157 0.000 0.745 219 L CB -0.348 41.700 42.059 -0.018 0.000 0.898 219 L HN 0.253 nan 8.230 nan 0.000 0.433 220 R N -0.019 120.434 120.500 -0.078 0.000 2.193 220 R HA -0.145 4.195 4.340 -0.001 0.000 0.229 220 R C 2.009 178.265 176.300 -0.073 0.000 1.110 220 R CA 1.010 57.073 56.100 -0.062 0.000 0.988 220 R CB -0.170 30.115 30.300 -0.025 0.000 0.871 220 R HN 0.541 nan 8.270 nan 0.000 0.458 221 E N 0.569 120.715 120.200 -0.090 0.000 2.076 221 E HA -0.088 4.261 4.350 -0.001 0.000 0.190 221 E C 2.032 178.566 176.600 -0.111 0.000 0.979 221 E CA 0.656 57.012 56.400 -0.072 0.000 0.807 221 E CB 0.009 29.695 29.700 -0.023 0.000 0.761 221 E HN 0.263 nan 8.360 nan 0.000 0.454 222 L N 0.898 122.001 121.223 -0.201 0.000 2.083 222 L HA -0.167 4.172 4.340 -0.001 0.000 0.209 222 L C 2.473 179.262 176.870 -0.134 0.000 1.083 222 L CA 0.686 55.416 54.840 -0.184 0.000 0.752 222 L CB -0.370 41.531 42.059 -0.263 0.000 0.899 222 L HN 0.048 nan 8.230 nan 0.000 0.433 223 V N -0.229 119.603 119.914 -0.137 0.000 2.295 223 V HA -0.314 3.806 4.120 -0.001 0.000 0.246 223 V C 2.428 178.475 176.094 -0.078 0.000 1.049 223 V CA 1.998 64.230 62.300 -0.113 0.000 1.024 223 V CB -0.498 31.261 31.823 -0.107 0.000 0.648 223 V HN 0.474 nan 8.190 nan 0.000 0.447 224 E N -0.078 120.082 120.200 -0.067 0.000 2.038 224 E HA -0.322 4.027 4.350 -0.001 0.000 0.195 224 E C 2.357 178.932 176.600 -0.042 0.000 1.000 224 E CA 1.724 58.097 56.400 -0.046 0.000 0.803 224 E CB -0.191 29.487 29.700 -0.036 0.000 0.750 224 E HN 0.652 nan 8.360 nan 0.000 0.448 225 Q N -0.304 119.468 119.800 -0.046 0.000 2.297 225 Q HA -0.201 4.138 4.340 -0.001 0.000 0.208 225 Q C 1.765 177.742 176.000 -0.037 0.000 0.981 225 Q CA 1.160 56.941 55.803 -0.036 0.000 0.876 225 Q CB -0.038 28.678 28.738 -0.037 0.000 0.921 225 Q HN 0.316 nan 8.270 nan 0.000 0.446 226 A N 0.977 123.768 122.820 -0.049 0.000 1.855 226 A HA -0.173 4.146 4.320 -0.001 0.000 0.213 226 A C 1.743 179.305 177.584 -0.036 0.000 1.195 226 A CA 1.286 53.295 52.037 -0.047 0.000 0.610 226 A CB -0.395 18.567 19.000 -0.063 0.000 0.837 226 A HN 0.547 nan 8.150 nan 0.000 0.444 227 E N -0.560 119.618 120.200 -0.036 0.000 2.085 227 E HA -0.285 4.064 4.350 -0.001 0.000 0.194 227 E C 2.169 178.756 176.600 -0.022 0.000 0.994 227 E CA 1.394 57.777 56.400 -0.028 0.000 0.801 227 E CB -0.226 29.458 29.700 -0.027 0.000 0.743 227 E HN 0.635 nan 8.360 nan 0.000 0.453 228 Q N 1.258 121.045 119.800 -0.022 0.000 2.045 228 Q HA -0.194 4.145 4.340 -0.001 0.000 0.206 228 Q C 1.719 177.710 176.000 -0.014 0.000 0.991 228 Q CA 1.783 57.577 55.803 -0.017 0.000 0.851 228 Q CB 0.018 28.747 28.738 -0.016 0.000 0.911 228 Q HN 0.296 nan 8.270 nan 0.000 0.418 229 Q N -0.147 119.643 119.800 -0.016 0.000 2.403 229 Q HA 0.032 4.371 4.340 -0.001 0.000 0.203 229 Q C -0.536 175.456 176.000 -0.013 0.000 0.932 229 Q CA 0.365 56.160 55.803 -0.013 0.000 0.945 229 Q CB 0.393 29.123 28.738 -0.014 0.000 1.045 229 Q HN 0.330 nan 8.270 nan 0.000 0.511 230 D N 0.984 121.374 120.400 -0.015 0.000 2.812 230 D HA -0.178 4.461 4.640 -0.001 0.000 0.237 230 D C -1.060 175.231 176.300 -0.015 0.000 1.162 230 D CA 0.639 54.630 54.000 -0.015 0.000 0.740 230 D CB -0.963 39.830 40.800 -0.011 0.000 1.000 230 D HN 0.517 nan 8.370 nan 0.000 0.416 231 I N -3.515 117.043 120.570 -0.019 0.000 2.994 231 I HA 0.749 4.918 4.170 -0.001 0.000 0.306 231 I C -2.549 173.552 176.117 -0.027 0.000 1.195 231 I CA -2.687 58.602 61.300 -0.019 0.000 1.001 231 I CB 2.188 40.177 38.000 -0.018 0.000 1.244 231 I HN -0.281 nan 8.210 nan 0.000 0.437 232 P HA 0.210 nan 4.420 nan 0.000 0.271 232 P C 0.539 177.810 177.300 -0.049 0.000 1.220 232 P CA -0.171 62.910 63.100 -0.032 0.000 0.768 232 P CB 1.392 33.079 31.700 -0.022 0.000 0.848 233 A N 4.183 126.961 122.820 -0.069 0.000 2.032 233 A HA -0.225 4.094 4.320 -0.001 0.000 0.221 233 A C 2.088 179.598 177.584 -0.123 0.000 1.165 233 A CA 2.158 54.130 52.037 -0.108 0.000 0.645 233 A CB -1.362 17.555 19.000 -0.137 0.000 0.807 233 A HN 0.563 nan 8.150 nan 0.000 0.453 234 A N -0.553 122.216 122.820 -0.085 0.000 1.933 234 A HA -0.173 4.147 4.320 -0.001 0.000 0.218 234 A C 1.953 179.520 177.584 -0.029 0.000 1.175 234 A CA 1.628 53.632 52.037 -0.055 0.000 0.628 234 A CB -0.490 18.502 19.000 -0.014 0.000 0.814 234 A HN 0.653 nan 8.150 nan 0.000 0.444 235 E N -0.611 119.573 120.200 -0.027 0.000 2.333 235 E HA -0.123 4.226 4.350 -0.001 0.000 0.198 235 E C 1.537 178.128 176.600 -0.016 0.000 1.007 235 E CA 0.863 57.255 56.400 -0.013 0.000 0.845 235 E CB -0.071 29.621 29.700 -0.013 0.000 0.766 235 E HN 0.691 nan 8.360 nan 0.000 0.507 236 L N -0.823 120.376 121.223 -0.039 0.000 2.445 236 L HA 0.057 4.396 4.340 -0.001 0.000 0.207 236 L C 2.176 179.020 176.870 -0.043 0.000 1.053 236 L CA 0.036 54.850 54.840 -0.042 0.000 0.841 236 L CB -0.111 41.906 42.059 -0.069 0.000 1.074 236 L HN 0.112 nan 8.230 nan 0.000 0.479 237 L N 0.086 121.251 121.223 -0.097 0.000 2.027 237 L HA -0.176 4.163 4.340 -0.001 0.000 0.206 237 L C 2.119 179.073 176.870 0.140 0.000 1.074 237 L CA 1.153 55.927 54.840 -0.110 0.000 0.745 237 L CB -0.572 41.154 42.059 -0.554 0.000 0.898 237 L HN 0.202 nan 8.230 nan 0.000 0.433 238 D N -0.081 120.394 120.400 0.126 0.000 2.133 238 D HA -0.168 4.471 4.640 -0.001 0.000 0.192 238 D C -0.489 175.882 176.300 0.119 0.000 1.001 238 D CA 1.536 55.638 54.000 0.169 0.000 0.844 238 D CB -1.494 39.366 40.800 0.100 0.000 0.944 238 D HN 0.260 nan 8.370 nan 0.000 0.447 239 P HA -0.043 nan 4.420 nan 0.000 0.225 239 P C 1.226 178.562 177.300 0.060 0.000 1.148 239 P CA 0.689 63.824 63.100 0.058 0.000 0.779 239 P CB -0.023 31.703 31.700 0.043 0.000 0.780 240 L N -2.119 119.158 121.223 0.089 0.000 2.478 240 L HA 0.005 4.345 4.340 -0.001 0.000 0.223 240 L C 0.996 177.889 176.870 0.038 0.000 1.140 240 L CA 0.169 55.058 54.840 0.081 0.000 0.842 240 L CB -0.596 41.544 42.059 0.134 0.000 0.953 240 L HN -0.001 nan 8.230 nan 0.000 0.452 241 L N 0.518 121.761 121.223 0.034 0.000 2.375 241 L HA 0.262 4.602 4.340 -0.001 0.000 0.271 241 L C 0.311 177.164 176.870 -0.029 0.000 1.107 241 L CA -0.434 54.391 54.840 -0.025 0.000 0.806 241 L CB 0.944 42.986 42.059 -0.028 0.000 1.146 241 L HN 0.011 nan 8.230 nan 0.000 0.447 242 M N 2.064 121.628 119.600 -0.060 0.000 2.291 242 M HA 0.386 4.865 4.480 -0.001 0.000 0.324 242 M C -2.207 174.089 176.300 -0.006 0.000 1.148 242 M CA -2.521 52.755 55.300 -0.040 0.000 1.104 242 M CB 0.051 32.603 32.600 -0.080 0.000 1.483 242 M HN 0.168 nan 8.290 nan 0.000 0.467 243 P HA 0.060 nan 4.420 nan 0.000 0.267 243 P C 0.884 178.182 177.300 -0.004 0.000 1.200 243 P CA 0.046 63.144 63.100 -0.004 0.000 0.772 243 P CB 0.240 31.920 31.700 -0.034 0.000 0.855 244 M N 1.533 121.144 119.600 0.019 0.000 2.358 244 M HA -0.147 4.332 4.480 -0.001 0.000 0.264 244 M C 0.766 177.048 176.300 -0.030 0.000 1.064 244 M CA 1.930 57.278 55.300 0.080 0.000 1.093 244 M CB -0.696 32.027 32.600 0.206 0.000 1.401 244 M HN 0.161 nan 8.290 nan 0.000 0.440 245 D N 0.586 120.771 120.400 -0.357 0.000 2.349 245 D HA -0.058 4.582 4.640 -0.001 0.000 0.215 245 D C 1.820 177.919 176.300 -0.336 0.000 1.016 245 D CA 1.084 54.630 54.000 -0.758 0.000 0.870 245 D CB -0.600 39.215 40.800 -1.642 0.000 0.917 245 D HN 0.632 nan 8.370 nan 0.000 0.524 246 S N 1.388 117.014 115.700 -0.123 0.000 2.407 246 S HA -0.158 4.312 4.470 -0.001 0.000 0.235 246 S C -0.657 173.970 174.600 0.046 0.000 1.036 246 S CA 0.824 59.032 58.200 0.013 0.000 1.013 246 S CB -1.569 61.742 63.200 0.185 0.000 0.820 246 S HN 0.201 nan 8.310 nan 0.000 0.476 247 P HA 0.160 nan 4.420 nan 0.000 0.222 247 P C 0.938 178.418 177.300 0.299 0.000 1.147 247 P CA 1.511 64.725 63.100 0.190 0.000 0.790 247 P CB -0.182 31.669 31.700 0.252 0.000 0.780 248 A N -0.912 122.044 122.820 0.227 0.000 2.503 248 A HA 0.147 4.466 4.320 -0.001 0.000 0.263 248 A C 1.903 179.562 177.584 0.125 0.000 1.258 248 A CA 0.359 52.580 52.037 0.306 0.000 0.936 248 A CB -0.861 18.305 19.000 0.276 0.000 1.070 248 A HN 0.177 nan 8.150 nan 0.000 0.522 249 S N 0.272 115.967 115.700 -0.009 0.000 2.440 249 S HA -0.211 4.258 4.470 -0.001 0.000 0.240 249 S C 1.022 175.565 174.600 -0.095 0.000 1.014 249 S CA 1.504 59.665 58.200 -0.065 0.000 0.980 249 S CB -0.458 62.690 63.200 -0.088 0.000 0.775 249 S HN 0.507 nan 8.310 nan 0.000 0.499 250 D N 0.403 120.705 120.400 -0.165 0.000 2.392 250 D HA 0.103 4.742 4.640 -0.001 0.000 0.228 250 D C -0.553 175.439 176.300 -0.515 0.000 1.003 250 D CA 0.551 54.340 54.000 -0.351 0.000 0.917 250 D CB 0.044 40.559 40.800 -0.476 0.000 0.890 250 D HN 0.528 nan 8.370 nan 0.000 0.532 251 Y N -0.515 119.703 120.300 -0.136 0.000 2.549 251 Y HA 0.356 4.905 4.550 -0.001 0.000 0.339 251 Y C -1.988 173.866 175.900 -0.077 0.000 1.053 251 Y CA -2.602 55.428 58.100 -0.116 0.000 1.105 251 Y CB 1.068 39.444 38.460 -0.140 0.000 1.258 251 Y HN -0.246 nan 8.280 nan 0.000 0.478 252 P HA 0.074 nan 4.420 nan 0.000 0.271 252 P C -0.743 176.590 177.300 0.055 0.000 1.220 252 P CA -0.068 63.064 63.100 0.053 0.000 0.768 252 P CB 0.903 32.629 31.700 0.044 0.000 0.848 253 V N 4.775 124.707 119.914 0.030 0.000 2.904 253 V HA 0.476 4.596 4.120 -0.001 0.000 0.305 253 V C -0.521 175.581 176.094 0.012 0.000 1.067 253 V CA -0.359 61.960 62.300 0.031 0.000 1.044 253 V CB 1.506 33.343 31.823 0.024 0.000 1.050 253 V HN 0.225 nan 8.190 nan 0.000 0.475 254 V N 5.393 125.309 119.914 0.003 0.000 2.817 254 V HA 0.440 4.560 4.120 -0.001 0.000 0.303 254 V C -0.537 175.529 176.094 -0.047 0.000 1.151 254 V CA -0.891 61.391 62.300 -0.031 0.000 0.929 254 V CB 1.918 33.705 31.823 -0.060 0.000 1.030 254 V HN 0.958 nan 8.190 nan 0.000 0.427 255 N N 4.455 123.128 118.700 -0.045 0.000 2.361 255 N HA 0.714 5.454 4.740 -0.001 0.000 0.302 255 N C -1.581 173.887 175.510 -0.070 0.000 1.074 255 N CA -0.423 52.600 53.050 -0.046 0.000 0.850 255 N CB 2.029 40.505 38.487 -0.018 0.000 1.228 255 N HN 0.652 nan 8.380 nan 0.000 0.491 256 L N 2.644 123.820 121.223 -0.078 0.000 2.354 256 L HA 0.581 4.920 4.340 -0.001 0.000 0.269 256 L C -2.251 174.600 176.870 -0.032 0.000 1.005 256 L CA -2.016 52.778 54.840 -0.077 0.000 0.819 256 L CB 2.487 44.469 42.059 -0.129 0.000 1.311 256 L HN 0.421 nan 8.230 nan 0.000 0.423 257 P HA 0.166 nan 4.420 nan 0.000 0.278 257 P C 0.874 178.188 177.300 0.023 0.000 1.238 257 P CA -0.457 62.644 63.100 0.003 0.000 0.794 257 P CB 1.252 32.953 31.700 0.002 0.000 0.955 258 L N 1.634 122.875 121.223 0.030 0.000 2.171 258 L HA -0.287 4.052 4.340 -0.001 0.000 0.216 258 L C 2.530 179.444 176.870 0.074 0.000 1.084 258 L CA 2.621 57.488 54.840 0.045 0.000 0.771 258 L CB -1.736 40.345 42.059 0.037 0.000 0.890 258 L HN 0.507 nan 8.230 nan 0.000 0.437 259 T N -5.086 109.513 114.554 0.075 0.000 2.857 259 T HA -0.094 4.255 4.350 -0.001 0.000 0.266 259 T C 1.883 176.689 174.700 0.176 0.000 1.048 259 T CA 1.347 63.517 62.100 0.117 0.000 1.139 259 T CB -0.247 68.665 68.868 0.073 0.000 0.874 259 T HN 0.241 nan 8.240 nan 0.000 0.455 260 S N 1.702 117.462 115.700 0.099 0.000 2.470 260 S HA 0.043 4.512 4.470 -0.001 0.000 0.225 260 S C 2.356 177.062 174.600 0.177 0.000 1.006 260 S CA 0.772 59.024 58.200 0.087 0.000 0.934 260 S CB -0.238 62.958 63.200 -0.007 0.000 0.778 260 S HN 0.839 nan 8.310 nan 0.000 0.517 261 S N 0.842 116.634 115.700 0.154 0.000 2.470 261 S HA 0.100 4.570 4.470 -0.001 0.000 0.225 261 S C 1.746 176.481 174.600 0.226 0.000 1.006 261 S CA 0.445 58.756 58.200 0.185 0.000 0.934 261 S CB -0.419 62.842 63.200 0.101 0.000 0.778 261 S HN 0.270 nan 8.310 nan 0.000 0.517 262 V N 0.565 120.589 119.914 0.183 0.000 2.759 262 V HA -0.072 4.048 4.120 -0.001 0.000 0.256 262 V C 1.721 177.802 176.094 -0.022 0.000 1.080 262 V CA 1.450 63.781 62.300 0.053 0.000 1.101 262 V CB -0.802 31.006 31.823 -0.026 0.000 0.698 262 V HN 0.577 nan 8.190 nan 0.000 0.477 263 Y N -1.220 119.129 120.300 0.082 0.000 2.231 263 Y HA -0.001 4.548 4.550 -0.001 0.000 0.294 263 Y C 2.111 178.073 175.900 0.103 0.000 1.120 263 Y CA 1.802 59.947 58.100 0.075 0.000 1.141 263 Y CB -0.842 37.662 38.460 0.074 0.000 1.022 263 Y HN 0.336 nan 8.280 nan 0.000 0.523 264 F N 1.493 121.536 119.950 0.155 0.000 2.091 264 F HA -0.253 4.274 4.527 -0.001 0.000 0.299 264 F C 1.992 177.810 175.800 0.029 0.000 1.103 264 F CA 1.766 59.810 58.000 0.073 0.000 1.228 264 F CB -0.363 38.667 39.000 0.049 0.000 0.984 264 F HN -0.121 nan 8.300 nan 0.000 0.477 265 K N -0.091 120.336 120.400 0.045 0.000 2.515 265 K HA -0.092 4.227 4.320 -0.001 0.000 0.196 265 K C 0.743 177.274 176.600 -0.114 0.000 1.038 265 K CA 0.963 57.203 56.287 -0.079 0.000 0.967 265 K CB -0.408 32.094 32.500 0.004 0.000 0.780 265 K HN 0.489 nan 8.250 nan 0.000 0.483 266 N N -0.326 118.318 118.700 -0.093 0.000 2.238 266 N HA 0.043 4.782 4.740 -0.001 0.000 0.222 266 N C 0.175 175.631 175.510 -0.091 0.000 1.133 266 N CA 0.180 53.177 53.050 -0.088 0.000 0.854 266 N CB 1.220 39.658 38.487 -0.081 0.000 1.041 266 N HN 0.197 nan 8.380 nan 0.000 0.510 267 G N 1.322 110.028 108.800 -0.155 0.000 2.136 267 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.242 267 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.242 267 G C -0.432 174.420 174.900 -0.079 0.000 0.989 267 G CA -0.316 44.691 45.100 -0.155 0.000 0.682 267 G HN 0.292 nan 8.290 nan 0.000 0.522 268 N N 1.731 120.422 118.700 -0.015 0.000 2.414 268 N HA 0.529 5.268 4.740 -0.001 0.000 0.256 268 N C -2.537 173.066 175.510 0.154 0.000 1.029 268 N CA -1.388 51.714 53.050 0.087 0.000 0.948 268 N CB 1.379 39.973 38.487 0.177 0.000 1.102 268 N HN 0.085 nan 8.380 nan 0.000 0.496 269 P HA -0.002 nan 4.420 nan 0.000 0.268 269 P C -0.469 176.919 177.300 0.147 0.000 1.204 269 P CA -0.230 62.967 63.100 0.161 0.000 0.768 269 P CB 0.702 32.458 31.700 0.094 0.000 0.842 270 V N -0.633 119.372 119.914 0.151 0.000 3.141 270 V HA 0.980 5.099 4.120 -0.001 0.000 0.312 270 V C -0.398 175.699 176.094 0.006 0.000 1.157 270 V CA -1.249 61.086 62.300 0.060 0.000 1.041 270 V CB 1.703 33.565 31.823 0.064 0.000 1.071 270 V HN 0.455 nan 8.190 nan 0.000 0.441 271 R N -0.116 120.368 120.500 -0.028 0.000 2.532 271 R HA 0.909 5.248 4.340 -0.001 0.000 0.295 271 R C -0.116 176.155 176.300 -0.048 0.000 0.968 271 R CA 0.034 56.114 56.100 -0.034 0.000 0.916 271 R CB 1.294 31.575 30.300 -0.033 0.000 1.124 271 R HN 1.542 nan 8.270 nan 0.000 0.463 272 T N -0.880 113.647 114.554 -0.046 0.000 2.787 272 T HA 0.471 4.821 4.350 -0.001 0.000 0.297 272 T C 0.823 175.502 174.700 -0.036 0.000 1.221 272 T CA 0.419 62.489 62.100 -0.050 0.000 1.006 272 T CB 1.613 70.440 68.868 -0.069 0.000 1.328 272 T HN 0.547 nan 8.240 nan 0.000 0.509 273 S N 0.882 116.562 115.700 -0.033 0.000 2.354 273 S HA 0.184 4.653 4.470 -0.001 0.000 0.200 273 S C 1.568 176.155 174.600 -0.022 0.000 1.055 273 S CA 0.788 58.974 58.200 -0.025 0.000 1.077 273 S CB -0.982 62.204 63.200 -0.022 0.000 0.992 273 S HN 0.976 nan 8.310 nan 0.000 0.423 274 G N 1.546 110.333 108.800 -0.021 0.000 2.991 274 G HA2 0.445 4.405 3.960 -0.001 0.000 0.262 274 G HA3 0.445 4.405 3.960 -0.001 0.000 0.262 274 G C -0.271 174.618 174.900 -0.019 0.000 0.765 274 G CA 0.039 45.129 45.100 -0.017 0.000 2.051 274 G HN 0.586 nan 8.290 nan 0.000 0.602 275 A N 3.231 126.040 122.820 -0.018 0.000 2.258 275 A HA 0.719 5.038 4.320 -0.001 0.000 0.316 275 A C -1.442 176.138 177.584 -0.006 0.000 1.279 275 A CA -1.387 50.640 52.037 -0.017 0.000 0.876 275 A CB 0.949 19.935 19.000 -0.023 0.000 1.170 275 A HN 0.438 nan 8.150 nan 0.000 0.520 276 P HA 0.086 nan 4.420 nan 0.000 0.267 276 P C 1.151 178.456 177.300 0.009 0.000 1.195 276 P CA 0.235 63.339 63.100 0.008 0.000 0.773 276 P CB 0.430 32.141 31.700 0.018 0.000 0.837 277 L N -1.060 120.169 121.223 0.009 0.000 2.465 277 L HA 0.259 4.598 4.340 -0.001 0.000 0.224 277 L C 1.261 178.141 176.870 0.015 0.000 1.145 277 L CA 2.415 57.261 54.840 0.010 0.000 0.834 277 L CB -1.844 40.219 42.059 0.008 0.000 0.944 277 L HN 0.917 nan 8.230 nan 0.000 0.451 278 E N -3.094 117.118 120.200 0.021 0.000 2.427 278 E HA 0.653 5.002 4.350 -0.001 0.000 0.279 278 E C 0.618 177.240 176.600 0.037 0.000 1.120 278 E CA -0.022 56.394 56.400 0.027 0.000 0.869 278 E CB -0.089 29.626 29.700 0.025 0.000 1.393 278 E HN 2.200 nan 8.360 nan 0.000 0.443 279 G N -1.160 107.665 108.800 0.041 0.000 2.760 279 G HA2 0.140 4.099 3.960 -0.001 0.000 0.246 279 G HA3 0.140 4.099 3.960 -0.001 0.000 0.246 279 G C 0.028 174.945 174.900 0.029 0.000 1.359 279 G CA -0.332 44.800 45.100 0.054 0.000 0.861 279 G HN 1.267 nan 8.290 nan 0.000 0.541 280 L N -0.373 120.841 121.223 -0.014 0.000 2.456 280 L HA 0.725 5.065 4.340 -0.001 0.000 0.257 280 L C 1.005 177.811 176.870 -0.107 0.000 1.162 280 L CA -0.304 54.436 54.840 -0.167 0.000 0.808 280 L CB 1.113 42.826 42.059 -0.577 0.000 1.136 280 L HN 1.282 nan 8.230 nan 0.000 0.466 281 V N -1.094 118.757 119.914 -0.106 0.000 3.225 281 V HA 0.501 4.620 4.120 -0.001 0.000 0.293 281 V C -0.892 175.218 176.094 0.026 0.000 1.405 281 V CA -1.229 61.067 62.300 -0.006 0.000 1.038 281 V CB 1.903 33.737 31.823 0.019 0.000 1.123 281 V HN 0.667 nan 8.190 nan 0.000 0.447 282 R N 0.677 121.226 120.500 0.082 0.000 2.404 282 R HA 0.837 5.177 4.340 -0.001 0.000 0.291 282 R C -1.121 175.261 176.300 0.136 0.000 1.025 282 R CA -0.622 55.596 56.100 0.196 0.000 0.991 282 R CB 2.012 32.433 30.300 0.202 0.000 1.053 282 R HN 0.675 nan 8.270 nan 0.000 0.479 283 V N 2.091 122.076 119.914 0.118 0.000 2.495 283 V HA 0.422 4.541 4.120 -0.001 0.000 0.298 283 V C 0.144 176.234 176.094 -0.007 0.000 1.031 283 V CA -0.687 61.586 62.300 -0.044 0.000 0.871 283 V CB 1.720 33.418 31.823 -0.210 0.000 0.988 283 V HN 0.983 nan 8.190 nan 0.000 0.432 284 T N 0.959 115.508 114.554 -0.010 0.000 2.916 284 T HA 0.702 5.051 4.350 -0.001 0.000 0.292 284 T C -0.751 173.942 174.700 -0.011 0.000 1.064 284 T CA -0.911 61.209 62.100 0.032 0.000 1.011 284 T CB 2.331 71.246 68.868 0.078 0.000 1.152 284 T HN 0.588 nan 8.240 nan 0.000 0.510 285 E N 0.353 120.561 120.200 0.014 0.000 2.179 285 E HA 0.499 4.849 4.350 -0.001 0.000 0.275 285 E C 1.188 177.797 176.600 0.015 0.000 0.945 285 E CA -0.756 55.649 56.400 0.010 0.000 0.792 285 E CB 1.535 31.248 29.700 0.022 0.000 1.125 285 E HN 1.011 nan 8.360 nan 0.000 0.397 286 G N 3.425 112.230 108.800 0.009 0.000 2.730 286 G HA2 -0.440 3.519 3.960 -0.001 0.000 0.531 286 G HA3 -0.440 3.519 3.960 -0.001 0.000 0.531 286 G C 0.900 175.809 174.900 0.014 0.000 1.112 286 G CA 1.239 46.345 45.100 0.010 0.000 0.868 286 G HN 0.744 nan 8.290 nan 0.000 0.740 287 E N 0.345 120.554 120.200 0.016 0.000 1.969 287 E HA -0.218 4.131 4.350 -0.001 0.000 0.222 287 E C 2.300 178.912 176.600 0.020 0.000 0.996 287 E CA 1.334 57.744 56.400 0.017 0.000 0.886 287 E CB -0.549 29.162 29.700 0.017 0.000 0.810 287 E HN 0.646 nan 8.360 nan 0.000 0.545 288 N N 0.230 118.945 118.700 0.025 0.000 2.314 288 N HA -0.193 4.546 4.740 -0.001 0.000 0.191 288 N C 1.014 176.546 175.510 0.036 0.000 1.007 288 N CA 0.355 53.423 53.050 0.031 0.000 0.883 288 N CB -0.232 38.277 38.487 0.036 0.000 0.969 288 N HN 0.479 nan 8.380 nan 0.000 0.441 289 G N 1.745 110.567 108.800 0.036 0.000 2.160 289 G HA2 -0.358 3.601 3.960 -0.001 0.000 0.251 289 G HA3 -0.358 3.601 3.960 -0.001 0.000 0.251 289 G C 0.016 174.959 174.900 0.072 0.000 1.008 289 G CA 0.209 45.335 45.100 0.043 0.000 0.724 289 G HN 0.504 nan 8.290 nan 0.000 0.514 290 K N -0.116 120.328 120.400 0.073 0.000 2.511 290 K HA 0.249 4.568 4.320 -0.001 0.000 0.280 290 K C 0.302 176.990 176.600 0.147 0.000 1.008 290 K CA -0.624 55.726 56.287 0.105 0.000 1.050 290 K CB 0.022 32.568 32.500 0.077 0.000 0.889 290 K HN 0.163 nan 8.250 nan 0.000 0.484 291 F N 6.715 126.679 119.950 0.022 0.000 2.495 291 F HA 0.132 4.658 4.527 -0.001 0.000 0.365 291 F C 0.806 176.641 175.800 0.058 0.000 1.090 291 F CA -0.425 57.587 58.000 0.021 0.000 1.235 291 F CB 0.415 39.416 39.000 0.001 0.000 1.119 291 F HN 0.533 nan 8.300 nan 0.000 0.562 292 I N 2.705 122.915 120.570 -0.600 0.000 4.310 292 I HA 0.668 4.837 4.170 -0.001 0.000 0.328 292 I C 0.301 176.093 176.117 -0.542 0.000 1.406 292 I CA 0.186 61.237 61.300 -0.414 0.000 1.174 292 I CB 0.067 38.014 38.000 -0.087 0.000 1.279 292 I HN 0.792 nan 8.210 nan 0.000 0.471 293 G N 1.746 109.785 108.800 -1.268 0.000 2.354 293 G HA2 0.095 4.054 3.960 -0.001 0.000 0.582 293 G HA3 0.095 4.054 3.960 -0.001 0.000 0.582 293 G C -1.044 173.799 174.900 -0.095 0.000 1.316 293 G CA -0.933 43.841 45.100 -0.543 0.000 0.995 293 G HN 0.006 nan 8.290 nan 0.000 0.573 294 M N 0.968 120.694 119.600 0.211 0.000 2.216 294 M HA 0.571 5.051 4.480 -0.001 0.000 0.356 294 M C 0.985 177.433 176.300 0.247 0.000 1.205 294 M CA -0.002 55.442 55.300 0.241 0.000 1.122 294 M CB 0.301 33.097 32.600 0.326 0.000 1.571 294 M HN 1.170 nan 8.290 nan 0.000 0.464 295 G N 1.646 110.572 108.800 0.210 0.000 3.013 295 G HA2 0.730 4.690 3.960 -0.001 0.000 0.278 295 G HA3 0.730 4.690 3.960 -0.001 0.000 0.278 295 G C -1.496 173.475 174.900 0.118 0.000 1.353 295 G CA -0.405 44.845 45.100 0.250 0.000 1.043 295 G HN 0.680 nan 8.290 nan 0.000 0.523 296 E N -0.867 119.402 120.200 0.114 0.000 2.381 296 E HA 0.318 4.667 4.350 -0.001 0.000 0.286 296 E C -1.497 175.141 176.600 0.064 0.000 0.960 296 E CA -0.766 55.671 56.400 0.062 0.000 0.793 296 E CB 1.852 31.584 29.700 0.053 0.000 1.225 296 E HN 0.223 nan 8.360 nan 0.000 0.420 297 I N 4.699 125.295 120.570 0.043 0.000 2.436 297 I HA 0.111 4.280 4.170 -0.001 0.000 0.289 297 I C 0.291 176.430 176.117 0.036 0.000 1.083 297 I CA 0.070 61.393 61.300 0.038 0.000 1.372 297 I CB 0.196 38.212 38.000 0.026 0.000 1.408 297 I HN 0.427 nan 8.210 nan 0.000 0.516 298 D N 3.846 124.269 120.400 0.039 0.000 2.451 298 D HA 0.142 4.782 4.640 -0.001 0.000 0.259 298 D C 0.664 176.979 176.300 0.025 0.000 1.201 298 D CA -0.483 53.537 54.000 0.033 0.000 1.028 298 D CB 0.459 41.280 40.800 0.036 0.000 1.095 298 D HN 0.347 nan 8.370 nan 0.000 0.539 299 D N -0.481 119.932 120.400 0.022 0.000 2.149 299 D HA -0.187 4.452 4.640 -0.001 0.000 0.194 299 D C 1.356 177.665 176.300 0.015 0.000 1.001 299 D CA 1.479 55.489 54.000 0.017 0.000 0.849 299 D CB -0.238 40.571 40.800 0.015 0.000 0.939 299 D HN 0.510 nan 8.370 nan 0.000 0.449 300 E N -0.763 119.447 120.200 0.016 0.000 2.516 300 E HA 0.199 4.548 4.350 -0.001 0.000 0.199 300 E C 1.564 178.171 176.600 0.011 0.000 1.069 300 E CA 0.706 57.113 56.400 0.013 0.000 0.876 300 E CB -0.203 29.506 29.700 0.014 0.000 0.843 300 E HN 0.363 nan 8.360 nan 0.000 0.530 301 G N 0.680 109.488 108.800 0.014 0.000 2.179 301 G HA2 -0.375 3.584 3.960 -0.001 0.000 0.260 301 G HA3 -0.375 3.584 3.960 -0.001 0.000 0.260 301 G C 0.367 175.275 174.900 0.012 0.000 0.977 301 G CA 0.283 45.390 45.100 0.011 0.000 0.641 301 G HN 0.264 nan 8.290 nan 0.000 0.533 302 R N -0.578 119.933 120.500 0.019 0.000 2.637 302 R HA 0.517 4.856 4.340 -0.001 0.000 0.269 302 R C 0.198 176.522 176.300 0.040 0.000 1.089 302 R CA -0.330 55.785 56.100 0.024 0.000 1.177 302 R CB 0.986 31.306 30.300 0.034 0.000 1.091 302 R HN 0.072 nan 8.270 nan 0.000 0.540 303 V N 2.107 122.048 119.914 0.045 0.000 2.320 303 V HA 0.274 4.394 4.120 -0.001 0.000 0.265 303 V C 0.088 176.310 176.094 0.214 0.000 1.048 303 V CA -0.563 61.777 62.300 0.068 0.000 0.865 303 V CB 0.761 32.556 31.823 -0.047 0.000 1.043 303 V HN 0.812 nan 8.190 nan 0.000 0.474 304 A N 8.851 131.796 122.820 0.207 0.000 2.301 304 A HA 0.747 5.066 4.320 -0.001 0.000 0.298 304 A C -2.214 175.534 177.584 0.273 0.000 1.185 304 A CA -1.674 50.494 52.037 0.219 0.000 0.830 304 A CB 0.437 19.500 19.000 0.104 0.000 1.112 304 A HN 0.594 nan 8.150 nan 0.000 0.508 305 P HA 0.186 nan 4.420 nan 0.000 0.271 305 P C -0.210 177.051 177.300 -0.065 0.000 1.216 305 P CA -0.036 62.934 63.100 -0.218 0.000 0.776 305 P CB 1.198 32.283 31.700 -1.025 0.000 0.881 306 R N 1.523 122.029 120.500 0.010 0.000 2.320 306 R HA 0.235 4.574 4.340 -0.001 0.000 0.193 306 R C 0.525 176.835 176.300 0.017 0.000 0.885 306 R CA 0.349 56.465 56.100 0.026 0.000 1.085 306 R CB 0.013 30.359 30.300 0.078 0.000 1.253 306 R HN 0.421 nan 8.270 nan 0.000 0.636 307 R N 0.606 121.141 120.500 0.059 0.000 2.508 307 R HA 0.460 4.799 4.340 -0.001 0.000 0.283 307 R C -1.570 174.791 176.300 0.102 0.000 1.120 307 R CA -0.096 56.037 56.100 0.055 0.000 0.958 307 R CB 0.775 31.128 30.300 0.088 0.000 1.215 307 R HN -0.070 nan 8.270 nan 0.000 0.427 308 L N 3.352 124.577 121.223 0.003 0.000 2.313 308 L HA 0.693 5.032 4.340 -0.001 0.000 0.268 308 L C -0.247 176.632 176.870 0.014 0.000 1.010 308 L CA -1.658 53.183 54.840 0.002 0.000 0.814 308 L CB 2.064 44.073 42.059 -0.083 0.000 1.304 308 L HN 0.241 nan 8.230 nan 0.000 0.441 309 V N 1.484 121.410 119.914 0.020 0.000 2.546 309 V HA 0.226 4.345 4.120 -0.001 0.000 0.284 309 V C 0.641 176.739 176.094 0.007 0.000 1.050 309 V CA -0.607 61.721 62.300 0.047 0.000 0.981 309 V CB 1.515 33.377 31.823 0.064 0.000 0.990 309 V HN 0.429 nan 8.190 nan 0.000 0.474 310 V N 0.000 119.918 119.914 0.007 0.000 2.409 310 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 310 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 310 V CB 0.000 31.820 31.823 -0.006 0.000 1.184 310 V HN 0.000 nan 8.190 nan 0.000 0.556