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 2bjw_1_A DATA FIRST_RESID 9 DATA SEQUENCE LGEANSFLEV LEQVSHLAPL DKPVLIIGER GTGKELIASR LHYLSSRWQG DATA SEQUENCE PFISLNCAAL NENLLDSELF GHEXXXXXXX XKRHPGRFER ADGGTLFLDE DATA SEQUENCE LATAPMMVQE KLLRVIEYGE LERVGGSQPL QVNVRLVCAT NADLPAMVNE DATA SEQUENCE GTFRADLLDR LAFDVVQLPP LRERESDIML MAEYFAIQMC REIKLPLFPG DATA SEQUENCE FTERARETLL NYRWPGNIRE LKNVVERSVY RHGTSDYPLD DIIIDPFKRR DATA SEQUENCE P 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 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.418 176.870 -0.754 0.000 1.165 9 L CA 0.000 54.599 54.840 -0.402 0.000 0.813 9 L CB 0.000 41.861 42.059 -0.330 0.000 0.961 10 G N 0.427 108.941 108.800 -0.478 0.000 2.392 10 G HA2 0.058 4.015 3.960 -0.004 0.000 0.677 10 G HA3 0.058 4.015 3.960 -0.004 0.000 0.677 10 G C -0.724 174.124 174.900 -0.087 0.000 1.334 10 G CA -0.140 44.727 45.100 -0.389 0.000 0.961 10 G HN 0.723 nan 8.290 nan 0.000 0.616 11 E N -0.442 119.738 120.200 -0.032 0.000 2.676 11 E HA 0.451 4.798 4.350 -0.004 0.000 0.225 11 E C 1.094 177.732 176.600 0.062 0.000 0.944 11 E CA 0.143 56.574 56.400 0.053 0.000 1.156 11 E CB 1.323 31.021 29.700 -0.004 0.000 1.117 11 E HN 1.034 nan 8.360 nan 0.000 0.523 12 A N 1.502 124.355 122.820 0.055 0.000 2.507 12 A HA 0.000 4.318 4.320 -0.004 0.000 0.235 12 A C 0.986 178.623 177.584 0.089 0.000 1.070 12 A CA -0.149 51.921 52.037 0.055 0.000 0.768 12 A CB 0.227 19.252 19.000 0.041 0.000 1.011 12 A HN 0.076 nan 8.150 nan 0.000 0.502 13 N N 1.013 119.745 118.700 0.053 0.000 2.104 13 N HA -0.176 4.561 4.740 -0.004 0.000 0.190 13 N C 2.146 177.682 175.510 0.044 0.000 1.024 13 N CA 1.886 54.960 53.050 0.039 0.000 0.853 13 N CB -0.530 37.971 38.487 0.022 0.000 1.008 13 N HN 0.830 nan 8.380 nan 0.000 0.424 14 S N -0.027 115.709 115.700 0.060 0.000 2.399 14 S HA -0.121 4.347 4.470 -0.004 0.000 0.231 14 S C 1.939 176.595 174.600 0.094 0.000 1.022 14 S CA 0.596 58.833 58.200 0.062 0.000 0.983 14 S CB -0.683 62.557 63.200 0.067 0.000 0.803 14 S HN 0.317 nan 8.310 nan 0.000 0.480 15 F N 2.406 122.344 119.950 -0.020 0.000 2.187 15 F HA 0.276 4.800 4.527 -0.005 0.000 0.295 15 F C 1.916 177.700 175.800 -0.026 0.000 1.091 15 F CA 0.578 58.563 58.000 -0.025 0.000 1.308 15 F CB -0.367 38.611 39.000 -0.037 0.000 1.030 15 F HN 0.109 nan 8.300 nan 0.000 0.487 16 L N 0.019 121.222 121.223 -0.032 0.000 2.079 16 L HA -0.237 4.101 4.340 -0.004 0.000 0.210 16 L C 2.256 179.031 176.870 -0.158 0.000 1.081 16 L CA 1.752 56.519 54.840 -0.122 0.000 0.752 16 L CB -0.904 41.140 42.059 -0.025 0.000 0.896 16 L HN 0.185 nan 8.230 nan 0.000 0.433 17 E N -0.263 119.879 120.200 -0.098 0.000 2.110 17 E HA -0.187 4.160 4.350 -0.004 0.000 0.193 17 E C 2.308 178.838 176.600 -0.115 0.000 0.988 17 E CA 1.202 57.558 56.400 -0.074 0.000 0.804 17 E CB -0.117 29.563 29.700 -0.033 0.000 0.745 17 E HN 0.265 nan 8.360 nan 0.000 0.458 18 V N 1.511 121.309 119.914 -0.193 0.000 2.295 18 V HA -0.265 3.852 4.120 -0.004 0.000 0.246 18 V C 2.284 178.207 176.094 -0.286 0.000 1.049 18 V CA 1.531 63.692 62.300 -0.231 0.000 1.024 18 V CB -0.414 31.231 31.823 -0.297 0.000 0.648 18 V HN 0.284 nan 8.190 nan 0.000 0.447 19 L N -0.164 120.799 121.223 -0.432 0.000 2.083 19 L HA -0.224 4.113 4.340 -0.004 0.000 0.209 19 L C 2.593 179.339 176.870 -0.206 0.000 1.083 19 L CA 2.101 56.740 54.840 -0.335 0.000 0.752 19 L CB -0.637 41.199 42.059 -0.372 0.000 0.899 19 L HN 0.476 nan 8.230 nan 0.000 0.433 20 E N 0.263 120.366 120.200 -0.162 0.000 2.051 20 E HA -0.309 4.039 4.350 -0.004 0.000 0.192 20 E C 2.202 178.771 176.600 -0.051 0.000 0.991 20 E CA 1.443 57.777 56.400 -0.110 0.000 0.799 20 E CB -0.042 29.641 29.700 -0.029 0.000 0.748 20 E HN 0.464 nan 8.360 nan 0.000 0.449 21 Q N 0.267 120.066 119.800 -0.000 0.000 2.061 21 Q HA -0.172 4.165 4.340 -0.004 0.000 0.204 21 Q C 2.268 178.283 176.000 0.025 0.000 0.984 21 Q CA 2.032 57.871 55.803 0.059 0.000 0.846 21 Q CB 0.004 28.750 28.738 0.013 0.000 0.902 21 Q HN 0.256 nan 8.270 nan 0.000 0.421 22 V N 1.158 121.044 119.914 -0.048 0.000 2.392 22 V HA -0.298 3.819 4.120 -0.004 0.000 0.249 22 V C 2.517 178.568 176.094 -0.072 0.000 1.059 22 V CA 1.995 64.266 62.300 -0.049 0.000 1.051 22 V CB -0.826 30.947 31.823 -0.083 0.000 0.658 22 V HN 0.613 nan 8.190 nan 0.000 0.455 23 S N -0.773 114.830 115.700 -0.162 0.000 2.399 23 S HA -0.247 4.220 4.470 -0.004 0.000 0.231 23 S C 1.875 176.325 174.600 -0.249 0.000 1.022 23 S CA 1.485 59.539 58.200 -0.242 0.000 0.983 23 S CB -0.564 62.419 63.200 -0.361 0.000 0.803 23 S HN 0.728 nan 8.310 nan 0.000 0.480 24 H N 0.930 119.996 119.070 -0.006 0.000 2.448 24 H HA 0.304 4.857 4.556 -0.005 0.000 0.292 24 H C 2.046 177.399 175.328 0.042 0.000 1.035 24 H CA 1.045 57.101 56.048 0.015 0.000 1.349 24 H CB -0.156 29.615 29.762 0.014 0.000 1.425 24 H HN 0.382 nan 8.280 nan 0.000 0.539 25 L N 0.107 121.419 121.223 0.149 0.000 2.209 25 L HA 0.032 4.369 4.340 -0.004 0.000 0.207 25 L C 2.803 179.729 176.870 0.093 0.000 1.094 25 L CA 0.616 55.544 54.840 0.146 0.000 0.790 25 L CB -0.312 41.835 42.059 0.146 0.000 0.932 25 L HN 0.149 nan 8.230 nan 0.000 0.447 26 A N 1.107 123.957 122.820 0.051 0.000 1.892 26 A HA -0.163 4.154 4.320 -0.004 0.000 0.218 26 A C -0.170 177.431 177.584 0.030 0.000 1.188 26 A CA 1.894 53.950 52.037 0.031 0.000 0.631 26 A CB -1.854 17.144 19.000 -0.003 0.000 0.822 26 A HN 0.281 nan 8.150 nan 0.000 0.447 27 P HA 0.027 nan 4.420 nan 0.000 0.226 27 P C 0.146 177.459 177.300 0.023 0.000 1.153 27 P CA 0.566 63.682 63.100 0.027 0.000 0.777 27 P CB -0.107 31.610 31.700 0.030 0.000 0.794 28 L N -0.124 121.112 121.223 0.021 0.000 2.453 28 L HA 0.117 4.454 4.340 -0.004 0.000 0.261 28 L C 1.337 178.185 176.870 -0.036 0.000 1.179 28 L CA 0.148 54.974 54.840 -0.022 0.000 0.813 28 L CB 0.254 42.280 42.059 -0.054 0.000 1.110 28 L HN -0.156 nan 8.230 nan 0.000 0.466 29 D N 0.306 120.665 120.400 -0.069 0.000 2.328 29 D HA 0.020 4.657 4.640 -0.004 0.000 0.226 29 D C 0.185 176.433 176.300 -0.087 0.000 1.066 29 D CA 0.347 54.317 54.000 -0.051 0.000 0.861 29 D CB 0.451 41.229 40.800 -0.037 0.000 0.912 29 D HN 0.317 nan 8.370 nan 0.000 0.521 30 K N 1.919 122.206 120.400 -0.189 0.000 2.154 30 K HA 0.283 4.601 4.320 -0.004 0.000 0.264 30 K C -2.294 174.264 176.600 -0.071 0.000 1.008 30 K CA -1.825 54.294 56.287 -0.280 0.000 0.937 30 K CB 0.619 32.592 32.500 -0.878 0.000 1.002 30 K HN -0.046 nan 8.250 nan 0.000 0.469 31 P HA 0.127 nan 4.420 nan 0.000 0.271 31 P C -0.555 176.849 177.300 0.174 0.000 1.218 31 P CA -0.317 62.847 63.100 0.107 0.000 0.780 31 P CB 0.650 32.423 31.700 0.122 0.000 0.901 32 V N 3.303 123.319 119.914 0.170 0.000 2.656 32 V HA 0.311 4.429 4.120 -0.004 0.000 0.307 32 V C -0.146 176.044 176.094 0.160 0.000 1.051 32 V CA -0.776 61.632 62.300 0.181 0.000 0.893 32 V CB 1.930 33.853 31.823 0.165 0.000 0.999 32 V HN 0.373 nan 8.190 nan 0.000 0.426 33 L N 6.300 127.605 121.223 0.137 0.000 2.287 33 L HA 0.652 4.989 4.340 -0.004 0.000 0.287 33 L C -0.567 176.364 176.870 0.102 0.000 1.022 33 L CA 0.177 55.084 54.840 0.112 0.000 0.814 33 L CB 1.082 43.189 42.059 0.079 0.000 1.217 33 L HN 0.537 nan 8.230 nan 0.000 0.420 34 I N 6.181 126.826 120.570 0.124 0.000 2.336 34 I HA 0.360 4.528 4.170 -0.004 0.000 0.292 34 I C -0.560 175.611 176.117 0.090 0.000 0.991 34 I CA -0.559 60.811 61.300 0.116 0.000 1.227 34 I CB 1.324 39.421 38.000 0.161 0.000 1.366 34 I HN 0.366 nan 8.210 nan 0.000 0.466 35 I N 5.306 125.913 120.570 0.062 0.000 2.339 35 I HA 0.690 4.857 4.170 -0.004 0.000 0.290 35 I C 0.481 176.631 176.117 0.054 0.000 0.994 35 I CA -0.184 61.142 61.300 0.043 0.000 1.191 35 I CB 0.855 38.866 38.000 0.019 0.000 1.343 35 I HN 0.742 nan 8.210 nan 0.000 0.458 36 G N 5.150 113.985 108.800 0.057 0.000 2.579 36 G HA2 0.377 4.335 3.960 -0.004 0.000 0.292 36 G HA3 0.377 4.335 3.960 -0.004 0.000 0.292 36 G C -1.113 173.821 174.900 0.057 0.000 1.484 36 G CA -0.687 44.450 45.100 0.062 0.000 0.813 36 G HN 0.483 nan 8.290 nan 0.000 0.515 37 E N 0.041 120.272 120.200 0.052 0.000 2.392 37 E HA 0.244 4.591 4.350 -0.004 0.000 0.256 37 E C 0.902 177.538 176.600 0.060 0.000 1.145 37 E CA -0.473 55.956 56.400 0.048 0.000 0.929 37 E CB 0.823 30.548 29.700 0.042 0.000 0.998 37 E HN 0.643 nan 8.360 nan 0.000 0.442 38 R N 0.013 120.548 120.500 0.057 0.000 2.640 38 R HA 0.090 4.427 4.340 -0.004 0.000 0.270 38 R C 0.657 176.997 176.300 0.066 0.000 1.024 38 R CA 0.629 56.768 56.100 0.065 0.000 1.085 38 R CB -0.051 30.285 30.300 0.061 0.000 0.963 38 R HN 0.723 nan 8.270 nan 0.000 0.426 39 G N 1.992 110.831 108.800 0.065 0.000 2.153 39 G HA2 -0.350 3.608 3.960 -0.004 0.000 0.252 39 G HA3 -0.350 3.608 3.960 -0.004 0.000 0.252 39 G C 0.616 175.540 174.900 0.039 0.000 0.994 39 G CA 0.714 45.845 45.100 0.053 0.000 0.698 39 G HN 0.914 nan 8.290 nan 0.000 0.521 40 T N -2.567 112.016 114.554 0.048 0.000 3.107 40 T HA 0.450 4.798 4.350 -0.004 0.000 0.249 40 T C 2.023 176.753 174.700 0.049 0.000 1.096 40 T CA 1.250 63.374 62.100 0.039 0.000 1.012 40 T CB 0.517 69.421 68.868 0.059 0.000 0.977 40 T HN 2.151 nan 8.240 nan 0.000 0.527 41 G N 1.826 110.659 108.800 0.055 0.000 2.164 41 G HA2 -0.233 3.724 3.960 -0.004 0.000 0.212 41 G HA3 -0.233 3.724 3.960 -0.004 0.000 0.212 41 G C 0.667 175.598 174.900 0.051 0.000 1.031 41 G CA 0.176 45.306 45.100 0.050 0.000 0.730 41 G HN 0.491 nan 8.290 nan 0.000 0.501 42 K N -0.201 120.244 120.400 0.075 0.000 2.032 42 K HA -0.142 4.175 4.320 -0.004 0.000 0.209 42 K C 2.045 178.565 176.600 -0.133 0.000 1.048 42 K CA 1.654 57.984 56.287 0.072 0.000 0.927 42 K CB -0.046 32.584 32.500 0.217 0.000 0.712 42 K HN 0.569 nan 8.250 nan 0.000 0.441 43 E N 1.168 121.269 120.200 -0.165 0.000 2.150 43 E HA -0.140 4.207 4.350 -0.004 0.000 0.193 43 E C 1.956 178.386 176.600 -0.283 0.000 0.985 43 E CA 0.539 56.650 56.400 -0.482 0.000 0.814 43 E CB 0.049 29.705 29.700 -0.073 0.000 0.752 43 E HN 0.226 nan 8.360 nan 0.000 0.466 44 L N 0.622 121.768 121.223 -0.128 0.000 2.141 44 L HA -0.153 4.184 4.340 -0.004 0.000 0.209 44 L C 2.326 179.138 176.870 -0.096 0.000 1.094 44 L CA 0.319 55.103 54.840 -0.094 0.000 0.763 44 L CB -0.267 41.778 42.059 -0.023 0.000 0.908 44 L HN 0.275 nan 8.230 nan 0.000 0.437 45 I N 0.263 120.787 120.570 -0.075 0.000 2.252 45 I HA -0.202 3.965 4.170 -0.004 0.000 0.245 45 I C 2.856 178.919 176.117 -0.090 0.000 1.102 45 I CA 1.456 62.725 61.300 -0.052 0.000 1.385 45 I CB -1.393 36.605 38.000 -0.003 0.000 1.064 45 I HN 0.160 nan 8.210 nan 0.000 0.414 46 A N 0.174 122.882 122.820 -0.186 0.000 1.883 46 A HA -0.264 4.053 4.320 -0.004 0.000 0.217 46 A C 2.633 180.145 177.584 -0.120 0.000 1.186 46 A CA 2.379 54.334 52.037 -0.136 0.000 0.624 46 A CB -1.013 17.709 19.000 -0.464 0.000 0.822 46 A HN 0.414 nan 8.150 nan 0.000 0.444 47 S N -0.888 114.565 115.700 -0.413 0.000 2.370 47 S HA -0.245 4.222 4.470 -0.004 0.000 0.226 47 S C 2.219 176.743 174.600 -0.126 0.000 1.033 47 S CA 1.788 59.582 58.200 -0.676 0.000 1.011 47 S CB -0.383 62.497 63.200 -0.533 0.000 0.852 47 S HN 0.607 nan 8.310 nan 0.000 0.457 48 R N 0.088 120.553 120.500 -0.059 0.000 2.081 48 R HA -0.014 4.324 4.340 -0.004 0.000 0.235 48 R C 2.357 178.665 176.300 0.014 0.000 1.131 48 R CA 1.566 57.670 56.100 0.007 0.000 0.960 48 R CB -0.405 29.878 30.300 -0.029 0.000 0.856 48 R HN 0.443 nan 8.270 nan 0.000 0.436 49 L N -0.818 120.410 121.223 0.008 0.000 2.012 49 L HA -0.250 4.087 4.340 -0.004 0.000 0.210 49 L C 2.561 179.459 176.870 0.046 0.000 1.073 49 L CA 1.886 56.747 54.840 0.036 0.000 0.748 49 L CB -0.641 41.462 42.059 0.072 0.000 0.891 49 L HN 0.361 nan 8.230 nan 0.000 0.431 50 H N -0.841 118.183 119.070 -0.078 0.000 2.293 50 H HA -0.220 4.333 4.556 -0.004 0.000 0.300 50 H C 2.032 177.234 175.328 -0.210 0.000 1.082 50 H CA 2.018 57.966 56.048 -0.168 0.000 1.308 50 H CB -0.282 29.283 29.762 -0.328 0.000 1.375 50 H HN 0.289 nan 8.280 nan 0.000 0.495 51 Y N -0.395 119.900 120.300 -0.008 0.000 2.439 51 Y HA -0.003 4.544 4.550 -0.005 0.000 0.292 51 Y C 1.965 177.802 175.900 -0.105 0.000 1.130 51 Y CA 0.472 58.552 58.100 -0.034 0.000 1.254 51 Y CB 0.187 38.642 38.460 -0.008 0.000 1.000 51 Y HN 0.185 nan 8.280 nan 0.000 0.554 52 L N -0.380 120.847 121.223 0.006 0.000 2.592 52 L HA 0.069 4.406 4.340 -0.004 0.000 0.227 52 L C 1.082 177.925 176.870 -0.046 0.000 1.127 52 L CA -0.175 54.631 54.840 -0.057 0.000 0.884 52 L CB -0.290 41.734 42.059 -0.057 0.000 1.065 52 L HN 0.101 nan 8.230 nan 0.000 0.457 53 S N -1.663 114.020 115.700 -0.027 0.000 2.730 53 S HA 0.145 4.612 4.470 -0.004 0.000 0.284 53 S C 1.312 175.971 174.600 0.099 0.000 1.153 53 S CA -0.062 58.143 58.200 0.007 0.000 0.995 53 S CB 1.489 64.681 63.200 -0.012 0.000 1.058 53 S HN 0.188 nan 8.310 nan 0.000 0.552 54 S N 0.075 115.833 115.700 0.096 0.000 2.515 54 S HA -0.010 4.458 4.470 -0.004 0.000 0.231 54 S C 1.287 175.947 174.600 0.099 0.000 0.987 54 S CA 0.158 58.451 58.200 0.154 0.000 0.936 54 S CB -0.535 62.714 63.200 0.081 0.000 0.766 54 S HN 0.734 nan 8.310 nan 0.000 0.528 55 R N 0.700 121.199 120.500 -0.001 0.000 2.334 55 R HA 0.147 4.485 4.340 -0.004 0.000 0.220 55 R C 1.743 177.852 176.300 -0.319 0.000 0.917 55 R CA 0.411 56.444 56.100 -0.112 0.000 1.073 55 R CB -0.247 30.035 30.300 -0.032 0.000 1.056 55 R HN 0.786 nan 8.270 nan 0.000 0.506 56 W N 1.094 122.149 121.300 -0.408 0.000 2.341 56 W HA -0.193 4.464 4.660 -0.005 0.000 0.283 56 W C 0.610 177.031 176.519 -0.162 0.000 1.215 56 W CA 0.749 57.771 57.345 -0.538 0.000 1.211 56 W CB -0.505 28.841 29.460 -0.190 0.000 1.131 56 W HN 0.156 nan 8.180 nan 0.000 0.552 57 Q N 0.726 120.012 119.800 -0.857 0.000 2.424 57 Q HA 0.122 4.459 4.340 -0.004 0.000 0.204 57 Q C 1.615 177.491 176.000 -0.205 0.000 0.933 57 Q CA 0.565 55.987 55.803 -0.634 0.000 0.929 57 Q CB 0.064 28.242 28.738 -0.933 0.000 1.037 57 Q HN 0.224 nan 8.270 nan 0.000 0.511 58 G N 2.535 111.269 108.800 -0.110 0.000 2.683 58 G HA2 0.172 4.129 3.960 -0.004 0.000 0.260 58 G HA3 0.172 4.129 3.960 -0.004 0.000 0.260 58 G C -2.429 172.573 174.900 0.170 0.000 1.238 58 G CA -0.828 44.300 45.100 0.046 0.000 0.934 58 G HN -0.004 nan 8.290 nan 0.000 0.534 59 P HA 0.226 nan 4.420 nan 0.000 0.278 59 P C -1.291 175.906 177.300 -0.172 0.000 1.238 59 P CA -0.298 62.806 63.100 0.007 0.000 0.794 59 P CB 1.110 32.798 31.700 -0.020 0.000 0.955 60 F N 4.436 124.148 119.950 -0.398 0.000 2.388 60 F HA 0.435 4.960 4.527 -0.003 0.000 0.358 60 F C -0.835 174.850 175.800 -0.192 0.000 1.122 60 F CA -0.900 56.803 58.000 -0.496 0.000 1.056 60 F CB 0.463 39.123 39.000 -0.566 0.000 1.155 60 F HN 0.073 nan 8.300 nan 0.000 0.461 61 I N 4.460 124.598 120.570 -0.719 0.000 2.530 61 I HA 0.410 4.577 4.170 -0.004 0.000 0.297 61 I C -0.338 175.406 176.117 -0.621 0.000 1.011 61 I CA -0.644 60.363 61.300 -0.488 0.000 1.107 61 I CB 1.504 39.310 38.000 -0.323 0.000 1.285 61 I HN 0.541 nan 8.210 nan 0.000 0.436 62 S N 5.461 120.947 115.700 -0.356 0.000 2.548 62 S HA 0.875 5.342 4.470 -0.004 0.000 0.286 62 S C -1.538 172.965 174.600 -0.162 0.000 1.098 62 S CA -0.434 57.645 58.200 -0.201 0.000 0.930 62 S CB 1.719 64.924 63.200 0.008 0.000 1.070 62 S HN 0.473 nan 8.310 nan 0.000 0.480 63 L N 3.930 125.031 121.223 -0.203 0.000 2.526 63 L HA 0.585 4.922 4.340 -0.004 0.000 0.263 63 L C -1.364 175.382 176.870 -0.207 0.000 0.943 63 L CA -0.353 54.378 54.840 -0.182 0.000 0.859 63 L CB 2.137 44.069 42.059 -0.211 0.000 1.313 63 L HN 0.722 nan 8.230 nan 0.000 0.406 64 N N 3.531 122.155 118.700 -0.126 0.000 2.439 64 N HA 0.170 4.907 4.740 -0.004 0.000 0.249 64 N C 0.616 176.070 175.510 -0.092 0.000 1.003 64 N CA -0.184 52.799 53.050 -0.112 0.000 0.942 64 N CB 1.255 39.713 38.487 -0.048 0.000 1.115 64 N HN 0.879 nan 8.380 nan 0.000 0.505 65 C N 2.428 121.667 119.300 -0.103 0.000 2.432 65 C HA -0.032 4.425 4.460 -0.004 0.000 0.280 65 C C 2.428 177.398 174.990 -0.033 0.000 1.353 65 C CA 0.901 59.878 59.018 -0.068 0.000 1.766 65 C CB -1.332 26.377 27.740 -0.052 0.000 1.924 65 C HN 0.844 nan 8.230 nan 0.000 0.509 66 A N 0.241 123.045 122.820 -0.027 0.000 2.119 66 A HA 0.264 4.582 4.320 -0.004 0.000 0.217 66 A C 2.230 179.810 177.584 -0.007 0.000 1.153 66 A CA 1.484 53.516 52.037 -0.009 0.000 0.692 66 A CB -0.430 18.569 19.000 -0.003 0.000 0.799 66 A HN 0.552 nan 8.150 nan 0.000 0.458 67 A N -0.907 121.905 122.820 -0.014 0.000 2.123 67 A HA 0.439 4.756 4.320 -0.004 0.000 0.214 67 A C 0.771 178.350 177.584 -0.009 0.000 1.152 67 A CA 0.349 52.380 52.037 -0.009 0.000 0.728 67 A CB -0.145 18.849 19.000 -0.011 0.000 0.814 67 A HN 0.405 nan 8.150 nan 0.000 0.464 68 L N 0.657 121.873 121.223 -0.012 0.000 2.362 68 L HA 0.309 4.646 4.340 -0.004 0.000 0.271 68 L C -0.236 176.630 176.870 -0.006 0.000 1.002 68 L CA -1.110 53.723 54.840 -0.011 0.000 0.818 68 L CB 1.828 43.877 42.059 -0.016 0.000 1.298 68 L HN 0.438 nan 8.230 nan 0.000 0.420 69 N N 0.088 118.785 118.700 -0.006 0.000 2.297 69 N HA -0.074 4.663 4.740 -0.004 0.000 0.232 69 N C 0.713 176.224 175.510 0.002 0.000 1.311 69 N CA -0.303 52.746 53.050 -0.002 0.000 0.897 69 N CB 0.670 39.154 38.487 -0.005 0.000 1.137 69 N HN 0.732 nan 8.380 nan 0.000 0.449 70 E N -0.232 119.972 120.200 0.007 0.000 2.058 70 E HA -0.314 4.033 4.350 -0.004 0.000 0.194 70 E C 0.918 177.531 176.600 0.022 0.000 0.997 70 E CA 1.375 57.786 56.400 0.018 0.000 0.801 70 E CB -0.086 29.624 29.700 0.017 0.000 0.746 70 E HN 0.590 nan 8.360 nan 0.000 0.450 71 N N -0.098 118.606 118.700 0.007 0.000 2.188 71 N HA -0.160 4.577 4.740 -0.004 0.000 0.184 71 N C 1.983 177.486 175.510 -0.011 0.000 1.018 71 N CA 1.462 54.512 53.050 0.000 0.000 0.858 71 N CB -0.567 37.909 38.487 -0.018 0.000 0.989 71 N HN 0.273 nan 8.380 nan 0.000 0.426 72 L N 0.515 121.725 121.223 -0.021 0.000 2.093 72 L HA 0.091 4.428 4.340 -0.004 0.000 0.208 72 L C 2.480 179.347 176.870 -0.004 0.000 1.085 72 L CA 1.311 56.133 54.840 -0.029 0.000 0.755 72 L CB -1.655 40.385 42.059 -0.032 0.000 0.904 72 L HN 0.146 nan 8.230 nan 0.000 0.435 73 L N -0.143 121.082 121.223 0.002 0.000 2.046 73 L HA -0.198 4.140 4.340 -0.004 0.000 0.208 73 L C 2.370 179.243 176.870 0.006 0.000 1.077 73 L CA 2.501 57.337 54.840 -0.007 0.000 0.747 73 L CB -0.779 41.278 42.059 -0.003 0.000 0.896 73 L HN 0.632 nan 8.230 nan 0.000 0.432 74 D N -1.319 119.129 120.400 0.080 0.000 2.123 74 D HA -0.194 4.444 4.640 -0.004 0.000 0.196 74 D C 1.852 178.283 176.300 0.219 0.000 0.992 74 D CA 1.570 55.702 54.000 0.219 0.000 0.833 74 D CB 0.334 41.260 40.800 0.210 0.000 0.954 74 D HN 0.448 nan 8.370 nan 0.000 0.455 75 S N 0.019 115.794 115.700 0.126 0.000 2.383 75 S HA -0.151 4.316 4.470 -0.004 0.000 0.227 75 S C 1.705 176.434 174.600 0.216 0.000 1.026 75 S CA 0.929 59.228 58.200 0.166 0.000 0.981 75 S CB -0.079 63.103 63.200 -0.030 0.000 0.818 75 S HN 0.252 nan 8.310 nan 0.000 0.472 76 E N 1.203 121.470 120.200 0.112 0.000 2.152 76 E HA 0.077 4.425 4.350 -0.004 0.000 0.192 76 E C 1.797 178.365 176.600 -0.054 0.000 0.983 76 E CA 0.742 57.200 56.400 0.096 0.000 0.818 76 E CB -0.199 29.529 29.700 0.048 0.000 0.758 76 E HN 0.405 nan 8.360 nan 0.000 0.467 77 L N -1.209 119.897 121.223 -0.196 0.000 2.102 77 L HA 0.046 4.383 4.340 -0.004 0.000 0.202 77 L C 1.341 178.010 176.870 -0.336 0.000 1.076 77 L CA 0.798 55.375 54.840 -0.438 0.000 0.761 77 L CB -0.058 41.422 42.059 -0.966 0.000 0.921 77 L HN 0.165 nan 8.230 nan 0.000 0.444 78 F N -0.615 119.429 119.950 0.157 0.000 2.721 78 F HA 0.370 4.892 4.527 -0.008 0.000 0.301 78 F C 1.287 177.144 175.800 0.096 0.000 1.096 78 F CA 0.198 58.272 58.000 0.124 0.000 1.308 78 F CB 0.229 39.273 39.000 0.073 0.000 1.086 78 F HN 0.116 nan 8.300 nan 0.000 0.587 79 G N 1.161 110.095 108.800 0.223 0.000 2.795 79 G HA2 -0.047 3.910 3.960 -0.004 0.000 0.664 79 G HA3 -0.047 3.910 3.960 -0.004 0.000 0.664 79 G C -1.199 173.898 174.900 0.329 0.000 1.381 79 G CA -0.407 44.808 45.100 0.192 0.000 0.853 79 G HN 0.682 nan 8.290 nan 0.000 0.545 80 H N -0.788 118.366 119.070 0.139 0.000 3.064 80 H HA 0.816 5.373 4.556 0.002 0.000 0.352 80 H C -0.339 175.047 175.328 0.097 0.000 1.260 80 H CA -0.191 55.926 56.048 0.116 0.000 1.160 80 H CB 1.448 31.279 29.762 0.117 0.000 1.879 80 H HN 1.123 nan 8.280 nan 0.000 0.544 91 R N 0.129 120.604 120.500 -0.042 0.000 2.629 91 R HA 0.527 4.864 4.340 -0.004 0.000 0.266 91 R C -2.036 174.220 176.300 -0.072 0.000 1.051 91 R CA -0.575 55.477 56.100 -0.079 0.000 0.895 91 R CB 1.580 31.845 30.300 -0.060 0.000 1.246 91 R HN 0.452 nan 8.270 nan 0.000 0.459 92 H N 4.335 123.233 119.070 -0.287 0.000 2.690 92 H HA 0.459 5.014 4.556 -0.003 0.000 0.280 92 H C -2.369 172.893 175.328 -0.109 0.000 1.138 92 H CA -2.212 53.707 56.048 -0.215 0.000 1.241 92 H CB 1.106 30.687 29.762 -0.303 0.000 1.394 92 H HN 0.321 nan 8.280 nan 0.000 0.489 93 P HA 0.146 nan 4.420 nan 0.000 0.268 93 P C 0.452 177.493 177.300 -0.431 0.000 1.205 93 P CA 0.075 63.009 63.100 -0.276 0.000 0.771 93 P CB 1.106 32.704 31.700 -0.170 0.000 0.858 94 G N 2.191 110.874 108.800 -0.195 0.000 2.537 94 G HA2 0.143 4.100 3.960 -0.004 0.000 0.297 94 G HA3 0.143 4.100 3.960 -0.004 0.000 0.297 94 G C 0.821 175.655 174.900 -0.110 0.000 1.310 94 G CA -0.527 44.490 45.100 -0.137 0.000 1.027 94 G HN 0.279 nan 8.290 nan 0.000 0.505 95 R N -0.704 119.720 120.500 -0.127 0.000 2.148 95 R HA 0.012 4.349 4.340 -0.004 0.000 0.223 95 R C 2.137 178.321 176.300 -0.193 0.000 1.088 95 R CA 0.660 56.648 56.100 -0.186 0.000 0.985 95 R CB -0.611 29.527 30.300 -0.270 0.000 0.880 95 R HN 0.560 nan 8.270 nan 0.000 0.451 96 F N 1.740 121.619 119.950 -0.117 0.000 2.134 96 F HA -0.158 4.365 4.527 -0.006 0.000 0.299 96 F C 2.365 178.140 175.800 -0.041 0.000 1.097 96 F CA 1.450 59.413 58.000 -0.061 0.000 1.264 96 F CB -0.058 38.939 39.000 -0.005 0.000 1.001 96 F HN 0.092 nan 8.300 nan 0.000 0.479 97 E N -0.165 120.123 120.200 0.145 0.000 2.051 97 E HA -0.207 4.141 4.350 -0.004 0.000 0.192 97 E C 2.181 178.786 176.600 0.009 0.000 0.991 97 E CA 1.099 57.536 56.400 0.062 0.000 0.799 97 E CB -0.195 29.517 29.700 0.021 0.000 0.748 97 E HN 0.363 nan 8.360 nan 0.000 0.449 98 R N 0.262 120.741 120.500 -0.035 0.000 2.152 98 R HA -0.048 4.289 4.340 -0.004 0.000 0.232 98 R C 1.833 178.097 176.300 -0.059 0.000 1.117 98 R CA 1.027 57.093 56.100 -0.057 0.000 0.981 98 R CB -0.078 30.170 30.300 -0.086 0.000 0.870 98 R HN 0.070 nan 8.270 nan 0.000 0.451 99 A N 0.973 123.753 122.820 -0.068 0.000 2.307 99 A HA -0.006 4.312 4.320 -0.004 0.000 0.218 99 A C -0.067 177.512 177.584 -0.008 0.000 1.228 99 A CA -0.368 51.624 52.037 -0.076 0.000 0.857 99 A CB -0.084 18.822 19.000 -0.156 0.000 0.897 99 A HN 0.173 nan 8.150 nan 0.000 0.495 100 D N -0.647 119.765 120.400 0.019 0.000 2.493 100 D HA 0.342 4.979 4.640 -0.004 0.000 0.240 100 D C 1.424 177.740 176.300 0.027 0.000 1.142 100 D CA 1.742 55.766 54.000 0.040 0.000 0.872 100 D CB 0.227 41.048 40.800 0.036 0.000 1.173 100 D HN 0.481 nan 8.370 nan 0.000 0.467 101 G N 1.980 110.801 108.800 0.035 0.000 2.184 101 G HA2 -0.157 3.801 3.960 -0.004 0.000 0.264 101 G HA3 -0.157 3.801 3.960 -0.004 0.000 0.264 101 G C 0.598 175.525 174.900 0.046 0.000 0.975 101 G CA 0.426 45.542 45.100 0.026 0.000 0.642 101 G HN 0.959 nan 8.290 nan 0.000 0.536 102 G N -1.967 106.874 108.800 0.068 0.000 3.195 102 G HA2 0.731 4.688 3.960 -0.004 0.000 0.217 102 G HA3 0.731 4.688 3.960 -0.004 0.000 0.217 102 G C -0.748 174.223 174.900 0.118 0.000 1.166 102 G CA 0.593 45.779 45.100 0.142 0.000 0.812 102 G HN 0.755 nan 8.290 nan 0.000 0.617 103 T N 0.369 114.957 114.554 0.056 0.000 2.876 103 T HA 0.556 4.903 4.350 -0.004 0.000 0.289 103 T C -1.447 173.143 174.700 -0.184 0.000 1.014 103 T CA -0.227 61.893 62.100 0.033 0.000 0.986 103 T CB 1.901 70.914 68.868 0.241 0.000 1.021 103 T HN 0.447 nan 8.240 nan 0.000 0.458 104 L N 3.613 124.726 121.223 -0.182 0.000 2.333 104 L HA 0.735 5.073 4.340 -0.004 0.000 0.280 104 L C -1.507 175.247 176.870 -0.193 0.000 1.004 104 L CA -0.974 53.671 54.840 -0.325 0.000 0.820 104 L CB 0.900 42.677 42.059 -0.470 0.000 1.247 104 L HN 0.623 nan 8.230 nan 0.000 0.416 105 F N 6.357 126.051 119.950 -0.427 0.000 2.388 105 F HA 0.591 5.116 4.527 -0.003 0.000 0.358 105 F C -1.358 174.321 175.800 -0.201 0.000 1.122 105 F CA -1.022 56.835 58.000 -0.238 0.000 1.056 105 F CB 0.860 39.739 39.000 -0.202 0.000 1.155 105 F HN 0.334 nan 8.300 nan 0.000 0.461 106 L N 6.312 127.161 121.223 -0.624 0.000 2.277 106 L HA 0.323 4.660 4.340 -0.004 0.000 0.284 106 L C -0.476 175.929 176.870 -0.776 0.000 1.028 106 L CA -0.711 53.778 54.840 -0.586 0.000 0.835 106 L CB 0.994 42.876 42.059 -0.296 0.000 1.215 106 L HN 0.527 nan 8.230 nan 0.000 0.425 107 D N 2.687 122.596 120.400 -0.819 0.000 2.294 107 D HA 0.141 4.778 4.640 -0.004 0.000 0.250 107 D C 0.214 176.379 176.300 -0.224 0.000 1.058 107 D CA 0.002 53.684 54.000 -0.530 0.000 0.950 107 D CB 0.951 41.538 40.800 -0.354 0.000 1.158 107 D HN 0.515 nan 8.370 nan 0.000 0.453 108 E N 0.435 120.570 120.200 -0.108 0.000 2.297 108 E HA -0.251 4.096 4.350 -0.004 0.000 0.228 108 E C 0.859 177.442 176.600 -0.029 0.000 1.213 108 E CA -0.152 56.221 56.400 -0.045 0.000 0.712 108 E CB -1.055 28.629 29.700 -0.027 0.000 1.202 108 E HN 0.342 nan 8.360 nan 0.000 0.376 109 L N 0.112 121.318 121.223 -0.027 0.000 2.079 109 L HA -0.164 4.174 4.340 -0.004 0.000 0.210 109 L C 2.396 179.351 176.870 0.142 0.000 1.081 109 L CA 2.546 57.414 54.840 0.048 0.000 0.752 109 L CB -0.350 41.745 42.059 0.060 0.000 0.896 109 L HN 0.389 nan 8.230 nan 0.000 0.433 110 A N -1.305 121.554 122.820 0.065 0.000 2.076 110 A HA -0.221 4.096 4.320 -0.004 0.000 0.220 110 A C 2.228 179.899 177.584 0.145 0.000 1.160 110 A CA 1.983 54.078 52.037 0.097 0.000 0.653 110 A CB -1.271 17.719 19.000 -0.017 0.000 0.801 110 A HN 0.648 nan 8.150 nan 0.000 0.455 111 T N -2.710 111.897 114.554 0.088 0.000 3.148 111 T HA 0.492 4.840 4.350 -0.004 0.000 0.253 111 T C 0.733 175.475 174.700 0.070 0.000 1.134 111 T CA 0.413 62.553 62.100 0.067 0.000 1.051 111 T CB -0.481 68.406 68.868 0.032 0.000 0.959 111 T HN 0.633 nan 8.240 nan 0.000 0.525 112 A N 3.163 126.041 122.820 0.097 0.000 2.450 112 A HA 0.559 4.876 4.320 -0.004 0.000 0.255 112 A C -2.250 175.364 177.584 0.052 0.000 1.096 112 A CA -1.398 50.680 52.037 0.069 0.000 0.778 112 A CB -0.044 19.003 19.000 0.079 0.000 1.031 112 A HN 0.302 nan 8.150 nan 0.000 0.494 113 P HA 0.090 nan 4.420 nan 0.000 0.272 113 P C 1.140 178.432 177.300 -0.013 0.000 1.240 113 P CA -0.426 62.685 63.100 0.017 0.000 0.791 113 P CB 0.347 32.060 31.700 0.021 0.000 0.978 114 M N 0.160 119.742 119.600 -0.029 0.000 2.213 114 M HA -0.115 4.362 4.480 -0.004 0.000 0.263 114 M C 1.939 178.204 176.300 -0.058 0.000 1.062 114 M CA 1.886 57.145 55.300 -0.069 0.000 1.105 114 M CB -1.051 31.516 32.600 -0.055 0.000 1.385 114 M HN 0.502 nan 8.290 nan 0.000 0.417 115 M N 0.015 119.600 119.600 -0.026 0.000 2.086 115 M HA -0.172 4.306 4.480 -0.004 0.000 0.261 115 M C 1.929 178.228 176.300 -0.001 0.000 1.067 115 M CA 1.565 56.853 55.300 -0.020 0.000 1.116 115 M CB -0.043 32.556 32.600 -0.003 0.000 1.348 115 M HN 0.034 nan 8.290 nan 0.000 0.407 116 V N 0.795 120.741 119.914 0.053 0.000 2.343 116 V HA -0.292 3.826 4.120 -0.004 0.000 0.247 116 V C 2.235 178.400 176.094 0.118 0.000 1.051 116 V CA 1.921 64.319 62.300 0.164 0.000 1.036 116 V CB -0.896 31.030 31.823 0.172 0.000 0.654 116 V HN 0.581 nan 8.190 nan 0.000 0.451 117 Q N -0.599 119.195 119.800 -0.009 0.000 2.084 117 Q HA -0.236 4.102 4.340 -0.004 0.000 0.202 117 Q C 2.462 178.409 176.000 -0.089 0.000 0.978 117 Q CA 1.647 57.389 55.803 -0.103 0.000 0.844 117 Q CB -0.224 28.330 28.738 -0.307 0.000 0.898 117 Q HN 0.594 nan 8.270 nan 0.000 0.426 118 E N 1.349 121.493 120.200 -0.094 0.000 2.072 118 E HA -0.174 4.173 4.350 -0.004 0.000 0.191 118 E C 1.629 178.161 176.600 -0.113 0.000 0.985 118 E CA 1.068 57.407 56.400 -0.102 0.000 0.801 118 E CB 0.164 29.807 29.700 -0.094 0.000 0.750 118 E HN 0.249 nan 8.360 nan 0.000 0.452 119 K N 0.340 120.660 120.400 -0.134 0.000 2.147 119 K HA -0.151 4.167 4.320 -0.004 0.000 0.205 119 K C 2.240 178.728 176.600 -0.188 0.000 1.049 119 K CA 0.910 57.025 56.287 -0.286 0.000 0.936 119 K CB -0.154 31.987 32.500 -0.598 0.000 0.722 119 K HN 0.075 nan 8.250 nan 0.000 0.446 120 L N 1.089 122.355 121.223 0.073 0.000 2.109 120 L HA -0.092 4.245 4.340 -0.004 0.000 0.207 120 L C 1.978 178.870 176.870 0.037 0.000 1.086 120 L CA 1.249 56.209 54.840 0.199 0.000 0.760 120 L CB -0.425 41.800 42.059 0.277 0.000 0.910 120 L HN 0.059 nan 8.230 nan 0.000 0.437 121 L N 0.301 121.508 121.223 -0.026 0.000 2.083 121 L HA -0.152 4.185 4.340 -0.004 0.000 0.209 121 L C 2.928 179.717 176.870 -0.135 0.000 1.083 121 L CA 2.476 57.278 54.840 -0.064 0.000 0.752 121 L CB -1.122 40.884 42.059 -0.088 0.000 0.899 121 L HN 0.333 nan 8.230 nan 0.000 0.433 122 R N -0.969 119.431 120.500 -0.166 0.000 2.081 122 R HA -0.065 4.273 4.340 -0.004 0.000 0.235 122 R C 2.163 178.355 176.300 -0.179 0.000 1.131 122 R CA 1.946 57.910 56.100 -0.227 0.000 0.960 122 R CB -1.996 28.207 30.300 -0.161 0.000 0.856 122 R HN 0.387 nan 8.270 nan 0.000 0.436 123 V N 1.133 120.946 119.914 -0.169 0.000 2.407 123 V HA -0.221 3.897 4.120 -0.004 0.000 0.248 123 V C 2.507 178.521 176.094 -0.133 0.000 1.055 123 V CA 2.011 64.185 62.300 -0.210 0.000 1.049 123 V CB -0.467 31.079 31.823 -0.461 0.000 0.662 123 V HN 0.554 nan 8.190 nan 0.000 0.455 124 I N -0.369 120.152 120.570 -0.082 0.000 2.252 124 I HA -0.178 3.990 4.170 -0.004 0.000 0.245 124 I C 2.538 178.624 176.117 -0.052 0.000 1.102 124 I CA 1.512 62.799 61.300 -0.021 0.000 1.385 124 I CB -0.322 37.689 38.000 0.018 0.000 1.064 124 I HN 0.374 nan 8.210 nan 0.000 0.414 125 E N -0.192 119.924 120.200 -0.140 0.000 2.122 125 E HA -0.122 4.226 4.350 -0.004 0.000 0.190 125 E C 1.887 178.417 176.600 -0.116 0.000 0.977 125 E CA 1.120 57.402 56.400 -0.197 0.000 0.820 125 E CB 0.042 29.523 29.700 -0.367 0.000 0.770 125 E HN 0.596 nan 8.360 nan 0.000 0.462 126 Y N -0.290 119.984 120.300 -0.043 0.000 2.509 126 Y HA 0.155 4.702 4.550 -0.005 0.000 0.270 126 Y C 1.534 177.406 175.900 -0.048 0.000 1.103 126 Y CA -0.024 58.048 58.100 -0.046 0.000 1.278 126 Y CB 1.007 39.431 38.460 -0.059 0.000 1.087 126 Y HN 0.128 nan 8.280 nan 0.000 0.542 127 G N 1.801 110.651 108.800 0.083 0.000 2.176 127 G HA2 -0.275 3.682 3.960 -0.004 0.000 0.252 127 G HA3 -0.275 3.682 3.960 -0.004 0.000 0.252 127 G C -0.290 174.614 174.900 0.007 0.000 1.024 127 G CA 0.530 45.648 45.100 0.030 0.000 0.755 127 G HN 0.525 nan 8.290 nan 0.000 0.507 128 E N -0.914 119.284 120.200 -0.004 0.000 2.390 128 E HA 0.702 5.050 4.350 -0.004 0.000 0.277 128 E C -0.438 176.125 176.600 -0.062 0.000 0.939 128 E CA -1.409 54.975 56.400 -0.027 0.000 0.769 128 E CB 1.353 31.044 29.700 -0.016 0.000 1.251 128 E HN 0.191 nan 8.360 nan 0.000 0.450 129 L N 1.223 122.413 121.223 -0.055 0.000 2.357 129 L HA 0.421 4.759 4.340 -0.004 0.000 0.273 129 L C 0.433 177.272 176.870 -0.052 0.000 1.080 129 L CA -0.728 54.078 54.840 -0.057 0.000 0.803 129 L CB 1.071 43.139 42.059 0.016 0.000 1.174 129 L HN 0.673 nan 8.230 nan 0.000 0.443 130 E N 2.160 122.312 120.200 -0.080 0.000 2.319 130 E HA 0.362 4.709 4.350 -0.004 0.000 0.268 130 E C -0.810 175.771 176.600 -0.031 0.000 1.050 130 E CA -0.540 55.824 56.400 -0.060 0.000 0.878 130 E CB 1.046 30.698 29.700 -0.080 0.000 1.066 130 E HN 0.402 nan 8.360 nan 0.000 0.406 131 R N 1.857 122.344 120.500 -0.022 0.000 2.725 131 R HA 0.438 4.776 4.340 -0.004 0.000 0.277 131 R C -1.169 175.127 176.300 -0.007 0.000 0.987 131 R CA -0.769 55.328 56.100 -0.005 0.000 0.901 131 R CB 1.987 32.286 30.300 -0.003 0.000 1.207 131 R HN 0.368 nan 8.270 nan 0.000 0.463 132 V N -0.111 119.806 119.914 0.004 0.000 3.267 132 V HA 0.611 4.728 4.120 -0.004 0.000 0.317 132 V C 0.942 177.039 176.094 0.005 0.000 1.131 132 V CA -0.044 62.258 62.300 0.004 0.000 1.031 132 V CB 1.588 33.417 31.823 0.011 0.000 1.159 132 V HN 1.031 nan 8.190 nan 0.000 0.454 133 G N -0.042 108.761 108.800 0.004 0.000 2.149 133 G HA2 0.161 4.118 3.960 -0.004 0.000 0.235 133 G HA3 0.161 4.118 3.960 -0.004 0.000 0.235 133 G C 1.116 176.016 174.900 0.001 0.000 1.018 133 G CA 0.600 45.703 45.100 0.005 0.000 0.728 133 G HN 2.348 nan 8.290 nan 0.000 0.508 134 G N -1.857 106.941 108.800 -0.003 0.000 2.205 134 G HA2 -0.100 3.858 3.960 -0.004 0.000 0.261 134 G HA3 -0.100 3.858 3.960 -0.004 0.000 0.261 134 G C 0.617 175.513 174.900 -0.007 0.000 0.980 134 G CA 0.807 45.904 45.100 -0.005 0.000 0.632 134 G HN 1.848 nan 8.290 nan 0.000 0.533 135 S N 1.997 117.694 115.700 -0.005 0.000 2.545 135 S HA 0.519 4.986 4.470 -0.004 0.000 0.275 135 S C 0.444 175.037 174.600 -0.011 0.000 1.299 135 S CA -0.576 57.620 58.200 -0.007 0.000 1.048 135 S CB 1.399 64.597 63.200 -0.003 0.000 0.938 135 S HN 0.410 nan 8.310 nan 0.000 0.496 136 Q N 2.026 121.818 119.800 -0.013 0.000 2.417 136 Q HA 0.262 4.600 4.340 -0.004 0.000 0.241 136 Q C -2.308 173.681 176.000 -0.018 0.000 1.008 136 Q CA -2.002 53.790 55.803 -0.018 0.000 0.901 136 Q CB -0.622 28.105 28.738 -0.018 0.000 1.259 136 Q HN 0.353 nan 8.270 nan 0.000 0.489 137 P HA 0.028 nan 4.420 nan 0.000 0.266 137 P C -0.496 176.793 177.300 -0.018 0.000 1.195 137 P CA 0.227 63.311 63.100 -0.026 0.000 0.768 137 P CB 0.378 32.053 31.700 -0.041 0.000 0.838 138 L N 3.567 124.784 121.223 -0.010 0.000 2.281 138 L HA 0.170 4.507 4.340 -0.004 0.000 0.285 138 L C 0.899 177.768 176.870 -0.002 0.000 1.074 138 L CA -0.524 54.315 54.840 -0.001 0.000 0.817 138 L CB 0.490 42.556 42.059 0.012 0.000 1.168 138 L HN 0.268 nan 8.230 nan 0.000 0.434 139 Q N 3.450 123.250 119.800 -0.000 0.000 2.286 139 Q HA 0.394 4.731 4.340 -0.004 0.000 0.257 139 Q C -0.492 175.518 176.000 0.018 0.000 0.941 139 Q CA -0.158 55.647 55.803 0.003 0.000 0.912 139 Q CB 2.076 30.815 28.738 0.001 0.000 1.192 139 Q HN 0.500 nan 8.270 nan 0.000 0.410 140 V N 0.119 120.048 119.914 0.024 0.000 2.962 140 V HA 0.684 4.801 4.120 -0.004 0.000 0.313 140 V C -0.722 175.409 176.094 0.063 0.000 1.099 140 V CA -1.122 61.212 62.300 0.056 0.000 0.971 140 V CB 2.373 34.254 31.823 0.096 0.000 1.028 140 V HN 0.715 nan 8.190 nan 0.000 0.430 141 N N 1.921 120.668 118.700 0.078 0.000 2.664 141 N HA 0.611 5.348 4.740 -0.004 0.000 0.257 141 N C -1.673 173.892 175.510 0.092 0.000 1.108 141 N CA -0.191 52.901 53.050 0.071 0.000 0.822 141 N CB 1.479 39.993 38.487 0.044 0.000 1.199 141 N HN 0.723 nan 8.380 nan 0.000 0.529 142 V N 2.727 122.720 119.914 0.131 0.000 2.638 142 V HA 0.526 4.644 4.120 -0.004 0.000 0.306 142 V C -0.158 176.014 176.094 0.130 0.000 1.052 142 V CA -0.942 61.444 62.300 0.143 0.000 0.885 142 V CB 1.951 33.921 31.823 0.244 0.000 0.999 142 V HN 0.465 nan 8.190 nan 0.000 0.424 143 R N 3.516 124.075 120.500 0.099 0.000 2.221 143 R HA 0.474 4.811 4.340 -0.004 0.000 0.327 143 R C -1.303 175.052 176.300 0.093 0.000 1.033 143 R CA -0.570 55.587 56.100 0.095 0.000 0.887 143 R CB 1.215 31.573 30.300 0.097 0.000 1.057 143 R HN 0.579 nan 8.270 nan 0.000 0.455 144 L N 5.168 126.454 121.223 0.104 0.000 2.307 144 L HA 0.397 4.734 4.340 -0.004 0.000 0.282 144 L C -1.076 175.868 176.870 0.122 0.000 1.051 144 L CA -0.390 54.506 54.840 0.093 0.000 0.804 144 L CB 1.850 43.987 42.059 0.131 0.000 1.197 144 L HN 0.314 nan 8.230 nan 0.000 0.431 145 V N 4.213 124.214 119.914 0.145 0.000 2.531 145 V HA 0.501 4.618 4.120 -0.004 0.000 0.301 145 V C -0.524 175.711 176.094 0.235 0.000 1.034 145 V CA -0.592 61.846 62.300 0.231 0.000 0.865 145 V CB 1.512 33.529 31.823 0.323 0.000 0.995 145 V HN 0.896 nan 8.190 nan 0.000 0.424 146 C N 3.303 122.713 119.300 0.182 0.000 2.562 146 C HA 1.006 5.463 4.460 -0.004 0.000 0.332 146 C C 0.439 175.516 174.990 0.144 0.000 1.201 146 C CA -0.614 58.448 59.018 0.074 0.000 1.803 146 C CB 1.444 29.215 27.740 0.052 0.000 2.328 146 C HN 1.045 nan 8.230 nan 0.000 0.500 147 A N 0.966 123.814 122.820 0.047 0.000 2.498 147 A HA 0.949 5.267 4.320 -0.004 0.000 0.298 147 A C -0.623 176.977 177.584 0.026 0.000 1.075 147 A CA -0.298 51.809 52.037 0.116 0.000 0.714 147 A CB 1.924 21.107 19.000 0.304 0.000 1.299 147 A HN 0.951 nan 8.150 nan 0.000 0.407 148 T N -0.654 113.920 114.554 0.033 0.000 2.749 148 T HA 0.412 4.759 4.350 -0.004 0.000 0.310 148 T C -0.618 174.087 174.700 0.009 0.000 1.496 148 T CA -0.216 61.884 62.100 -0.000 0.000 1.006 148 T CB 1.559 70.395 68.868 -0.053 0.000 1.457 148 T HN 0.665 nan 8.240 nan 0.000 0.497 149 N N 0.445 119.146 118.700 0.001 0.000 2.177 149 N HA 0.476 5.213 4.740 -0.004 0.000 0.218 149 N C 0.257 175.757 175.510 -0.018 0.000 1.182 149 N CA 0.243 53.293 53.050 0.001 0.000 0.882 149 N CB 0.493 38.989 38.487 0.015 0.000 1.052 149 N HN 0.811 nan 8.380 nan 0.000 0.519 150 A N -0.136 122.660 122.820 -0.039 0.000 2.386 150 A HA 0.164 4.481 4.320 -0.004 0.000 0.246 150 A C -0.005 177.537 177.584 -0.070 0.000 1.089 150 A CA -0.197 51.808 52.037 -0.054 0.000 0.790 150 A CB 0.072 19.026 19.000 -0.077 0.000 1.042 150 A HN 0.317 nan 8.150 nan 0.000 0.497 151 D N 1.558 121.922 120.400 -0.061 0.000 2.494 151 D HA 0.270 4.907 4.640 -0.004 0.000 0.217 151 D C 1.040 177.284 176.300 -0.093 0.000 1.153 151 D CA -0.048 53.915 54.000 -0.062 0.000 0.954 151 D CB -0.006 40.773 40.800 -0.034 0.000 1.034 151 D HN 0.450 nan 8.370 nan 0.000 0.518 152 L N 3.646 124.773 121.223 -0.160 0.000 2.046 152 L HA -0.097 4.240 4.340 -0.004 0.000 0.208 152 L C -0.548 176.249 176.870 -0.121 0.000 1.077 152 L CA 1.045 55.727 54.840 -0.263 0.000 0.747 152 L CB -1.317 40.460 42.059 -0.471 0.000 0.896 152 L HN 0.314 nan 8.230 nan 0.000 0.432 153 P HA -0.185 nan 4.420 nan 0.000 0.216 153 P C 1.454 178.756 177.300 0.003 0.000 1.150 153 P CA 1.822 64.915 63.100 -0.012 0.000 0.837 153 P CB -0.009 31.684 31.700 -0.013 0.000 0.786 154 A N -1.036 121.779 122.820 -0.008 0.000 1.930 154 A HA -0.162 4.156 4.320 -0.004 0.000 0.217 154 A C 2.170 179.766 177.584 0.020 0.000 1.175 154 A CA 1.674 53.713 52.037 0.004 0.000 0.627 154 A CB -1.363 17.634 19.000 -0.004 0.000 0.815 154 A HN 0.113 nan 8.150 nan 0.000 0.443 155 M N -0.749 118.864 119.600 0.021 0.000 2.175 155 M HA -0.113 4.364 4.480 -0.004 0.000 0.264 155 M C 2.070 178.439 176.300 0.115 0.000 1.063 155 M CA 1.145 56.486 55.300 0.069 0.000 1.119 155 M CB -0.479 32.170 32.600 0.081 0.000 1.377 155 M HN 0.240 nan 8.290 nan 0.000 0.415 156 V N 1.231 121.221 119.914 0.126 0.000 2.282 156 V HA -0.305 3.812 4.120 -0.004 0.000 0.249 156 V C 2.002 178.141 176.094 0.074 0.000 1.057 156 V CA 1.942 64.318 62.300 0.128 0.000 1.032 156 V CB -0.911 30.984 31.823 0.120 0.000 0.645 156 V HN 0.492 nan 8.190 nan 0.000 0.447 157 N N 0.068 118.799 118.700 0.053 0.000 2.223 157 N HA -0.144 4.593 4.740 -0.004 0.000 0.185 157 N C 1.758 177.288 175.510 0.034 0.000 1.016 157 N CA 1.235 54.307 53.050 0.036 0.000 0.863 157 N CB -0.249 38.253 38.487 0.025 0.000 0.983 157 N HN 0.625 nan 8.380 nan 0.000 0.429 158 E N -0.551 119.673 120.200 0.039 0.000 2.427 158 E HA 0.084 4.431 4.350 -0.004 0.000 0.196 158 E C 0.787 177.409 176.600 0.037 0.000 1.028 158 E CA 0.424 56.845 56.400 0.035 0.000 0.864 158 E CB 0.118 29.840 29.700 0.036 0.000 0.813 158 E HN 0.404 nan 8.360 nan 0.000 0.514 159 G N 1.653 110.481 108.800 0.047 0.000 2.141 159 G HA2 -0.296 3.662 3.960 -0.004 0.000 0.242 159 G HA3 -0.296 3.662 3.960 -0.004 0.000 0.242 159 G C 1.029 175.956 174.900 0.045 0.000 0.982 159 G CA 0.748 45.871 45.100 0.039 0.000 0.662 159 G HN 0.381 nan 8.290 nan 0.000 0.527 160 T N -2.997 111.602 114.554 0.076 0.000 3.069 160 T HA 0.610 4.957 4.350 -0.004 0.000 0.252 160 T C 0.254 175.055 174.700 0.169 0.000 1.053 160 T CA 0.315 62.472 62.100 0.094 0.000 0.964 160 T CB 0.385 69.308 68.868 0.093 0.000 1.005 160 T HN 0.757 nan 8.240 nan 0.000 0.532 161 F N 1.443 121.399 119.950 0.011 0.000 2.591 161 F HA 0.546 5.070 4.527 -0.004 0.000 0.309 161 F C -0.681 175.126 175.800 0.012 0.000 1.098 161 F CA -1.397 56.611 58.000 0.013 0.000 0.937 161 F CB 1.801 40.809 39.000 0.014 0.000 1.250 161 F HN -0.245 nan 8.300 nan 0.000 0.447 162 R N 3.248 123.529 120.500 -0.364 0.000 2.347 162 R HA 0.418 4.755 4.340 -0.004 0.000 0.304 162 R C 0.759 177.080 176.300 0.034 0.000 1.072 162 R CA 0.424 56.427 56.100 -0.161 0.000 0.980 162 R CB 1.171 31.323 30.300 -0.247 0.000 0.986 162 R HN 0.861 nan 8.270 nan 0.000 0.448 163 A N 3.676 126.533 122.820 0.062 0.000 1.902 163 A HA -0.231 4.087 4.320 -0.004 0.000 0.217 163 A C 1.478 179.102 177.584 0.066 0.000 1.181 163 A CA 1.862 53.952 52.037 0.089 0.000 0.623 163 A CB -0.275 18.758 19.000 0.054 0.000 0.818 163 A HN 0.855 nan 8.150 nan 0.000 0.443 164 D N 0.157 120.569 120.400 0.020 0.000 2.117 164 D HA -0.164 4.473 4.640 -0.004 0.000 0.198 164 D C 1.710 178.022 176.300 0.021 0.000 0.982 164 D CA 1.246 55.251 54.000 0.009 0.000 0.828 164 D CB -0.888 39.899 40.800 -0.022 0.000 0.967 164 D HN 0.320 nan 8.370 nan 0.000 0.464 165 L N -0.237 120.988 121.223 0.004 0.000 2.012 165 L HA -0.064 4.274 4.340 -0.004 0.000 0.210 165 L C 2.175 179.142 176.870 0.161 0.000 1.073 165 L CA 1.421 56.284 54.840 0.038 0.000 0.748 165 L CB -0.809 41.202 42.059 -0.079 0.000 0.891 165 L HN 0.162 nan 8.230 nan 0.000 0.431 166 L N -0.737 120.640 121.223 0.257 0.000 2.217 166 L HA -0.113 4.224 4.340 -0.004 0.000 0.211 166 L C 1.803 178.756 176.870 0.138 0.000 1.107 166 L CA 1.489 56.486 54.840 0.261 0.000 0.783 166 L CB -0.868 41.356 42.059 0.276 0.000 0.919 166 L HN 0.274 nan 8.230 nan 0.000 0.442 167 D N -0.779 119.683 120.400 0.105 0.000 2.351 167 D HA -0.154 4.483 4.640 -0.004 0.000 0.216 167 D C 2.074 178.421 176.300 0.079 0.000 0.968 167 D CA 0.636 54.679 54.000 0.072 0.000 0.899 167 D CB 0.272 41.102 40.800 0.050 0.000 0.907 167 D HN 0.254 nan 8.370 nan 0.000 0.514 168 R N -0.524 120.031 120.500 0.091 0.000 2.243 168 R HA 0.255 4.593 4.340 -0.004 0.000 0.193 168 R C 2.088 178.466 176.300 0.129 0.000 0.933 168 R CA 0.077 56.235 56.100 0.096 0.000 1.105 168 R CB -0.471 29.865 30.300 0.060 0.000 1.169 168 R HN -0.002 nan 8.270 nan 0.000 0.599 169 L N 0.638 121.944 121.223 0.138 0.000 2.042 169 L HA 0.006 4.344 4.340 -0.004 0.000 0.210 169 L C 0.953 177.919 176.870 0.160 0.000 1.076 169 L CA 1.455 56.387 54.840 0.154 0.000 0.749 169 L CB -0.409 41.756 42.059 0.177 0.000 0.893 169 L HN 0.227 nan 8.230 nan 0.000 0.432 170 A N -0.914 121.989 122.820 0.138 0.000 3.135 170 A HA 0.015 4.333 4.320 -0.004 0.000 0.253 170 A C 1.169 178.827 177.584 0.123 0.000 1.638 170 A CA -0.404 51.700 52.037 0.111 0.000 1.295 170 A CB -0.918 18.118 19.000 0.060 0.000 1.106 170 A HN 0.392 nan 8.150 nan 0.000 0.648 171 F N 0.673 120.652 119.950 0.048 0.000 2.091 171 F HA -0.090 4.434 4.527 -0.005 0.000 0.299 171 F C 0.435 176.256 175.800 0.035 0.000 1.103 171 F CA 2.007 60.032 58.000 0.040 0.000 1.228 171 F CB 0.222 39.248 39.000 0.044 0.000 0.984 171 F HN 0.382 nan 8.300 nan 0.000 0.477 172 D N -1.222 119.188 120.400 0.016 0.000 2.579 172 D HA 0.459 5.096 4.640 -0.004 0.000 0.257 172 D C -1.599 174.717 176.300 0.026 0.000 1.176 172 D CA -0.317 53.624 54.000 -0.098 0.000 0.914 172 D CB 2.635 43.345 40.800 -0.150 0.000 1.431 172 D HN -0.182 nan 8.370 nan 0.000 0.454 173 V N 1.149 121.062 119.914 -0.002 0.000 2.638 173 V HA 0.437 4.554 4.120 -0.004 0.000 0.306 173 V C -0.367 175.740 176.094 0.021 0.000 1.052 173 V CA -0.782 61.530 62.300 0.021 0.000 0.885 173 V CB 1.988 33.813 31.823 0.002 0.000 0.999 173 V HN 0.368 nan 8.190 nan 0.000 0.424 174 V N 4.826 124.764 119.914 0.039 0.000 2.347 174 V HA 0.399 4.516 4.120 -0.004 0.000 0.280 174 V C -0.151 175.965 176.094 0.036 0.000 1.021 174 V CA -0.530 61.790 62.300 0.033 0.000 0.847 174 V CB 1.453 33.301 31.823 0.042 0.000 0.990 174 V HN 0.817 nan 8.190 nan 0.000 0.444 175 Q N 5.071 124.887 119.800 0.027 0.000 2.368 175 Q HA 0.488 4.825 4.340 -0.004 0.000 0.256 175 Q C -0.860 175.170 176.000 0.051 0.000 0.980 175 Q CA -0.346 55.478 55.803 0.034 0.000 0.887 175 Q CB 2.259 31.011 28.738 0.023 0.000 1.221 175 Q HN 0.623 nan 8.270 nan 0.000 0.458 176 L N 5.788 127.053 121.223 0.070 0.000 2.290 176 L HA 0.335 4.672 4.340 -0.004 0.000 0.284 176 L C -1.885 175.040 176.870 0.093 0.000 1.078 176 L CA -1.822 53.082 54.840 0.107 0.000 0.815 176 L CB 0.608 42.740 42.059 0.123 0.000 1.162 176 L HN 0.249 nan 8.230 nan 0.000 0.435 177 P HA 0.226 nan 4.420 nan 0.000 0.281 177 P C -2.573 174.761 177.300 0.057 0.000 1.252 177 P CA -1.496 61.649 63.100 0.075 0.000 0.778 177 P CB 0.395 32.146 31.700 0.085 0.000 0.895 178 P HA 0.019 nan 4.420 nan 0.000 0.272 178 P C 0.940 178.254 177.300 0.024 0.000 1.230 178 P CA -0.443 62.679 63.100 0.035 0.000 0.788 178 P CB 0.848 32.570 31.700 0.036 0.000 0.949 179 L N 2.986 124.219 121.223 0.016 0.000 2.079 179 L HA -0.163 4.174 4.340 -0.004 0.000 0.210 179 L C 2.685 179.574 176.870 0.031 0.000 1.081 179 L CA 1.810 56.636 54.840 -0.023 0.000 0.752 179 L CB -1.141 40.870 42.059 -0.081 0.000 0.896 179 L HN 0.409 nan 8.230 nan 0.000 0.433 180 R N -0.616 119.940 120.500 0.094 0.000 2.241 180 R HA -0.136 4.201 4.340 -0.004 0.000 0.224 180 R C 1.315 177.648 176.300 0.055 0.000 1.101 180 R CA 1.657 57.820 56.100 0.105 0.000 0.995 180 R CB -0.654 29.694 30.300 0.079 0.000 0.870 180 R HN 0.493 nan 8.270 nan 0.000 0.463 181 E N 0.550 120.772 120.200 0.037 0.000 2.463 181 E HA 0.088 4.436 4.350 -0.004 0.000 0.193 181 E C -0.044 176.569 176.600 0.022 0.000 1.041 181 E CA -0.039 56.377 56.400 0.028 0.000 0.879 181 E CB 0.522 30.238 29.700 0.027 0.000 0.997 181 E HN 0.299 nan 8.360 nan 0.000 0.478 182 R N 0.399 120.906 120.500 0.011 0.000 2.795 182 R HA 0.160 4.498 4.340 -0.004 0.000 0.320 182 R C 0.383 176.671 176.300 -0.019 0.000 1.223 182 R CA -0.071 56.025 56.100 -0.006 0.000 1.305 182 R CB 0.378 30.660 30.300 -0.031 0.000 1.318 182 R HN 0.067 nan 8.270 nan 0.000 0.636 183 E N 0.602 120.803 120.200 0.002 0.000 2.171 183 E HA -0.256 4.091 4.350 -0.004 0.000 0.197 183 E C 1.658 178.247 176.600 -0.017 0.000 0.997 183 E CA 2.003 58.406 56.400 0.005 0.000 0.810 183 E CB 0.117 29.832 29.700 0.025 0.000 0.738 183 E HN 0.414 nan 8.360 nan 0.000 0.467 184 S N 1.116 116.805 115.700 -0.019 0.000 2.400 184 S HA -0.203 4.265 4.470 -0.004 0.000 0.232 184 S C 1.528 176.094 174.600 -0.056 0.000 1.025 184 S CA 1.401 59.585 58.200 -0.027 0.000 0.993 184 S CB -0.104 63.086 63.200 -0.017 0.000 0.808 184 S HN 0.131 nan 8.310 nan 0.000 0.478 185 D N 1.341 121.693 120.400 -0.080 0.000 2.277 185 D HA 0.173 4.811 4.640 -0.004 0.000 0.208 185 D C 1.835 178.037 176.300 -0.163 0.000 0.962 185 D CA 0.490 54.411 54.000 -0.132 0.000 0.865 185 D CB -0.247 40.453 40.800 -0.166 0.000 0.939 185 D HN 0.457 nan 8.370 nan 0.000 0.510 186 I N 0.523 121.005 120.570 -0.146 0.000 2.099 186 I HA -0.286 3.881 4.170 -0.004 0.000 0.239 186 I C 2.252 178.265 176.117 -0.174 0.000 1.066 186 I CA 0.933 62.117 61.300 -0.194 0.000 1.324 186 I CB -0.155 37.767 38.000 -0.129 0.000 1.037 186 I HN -0.006 nan 8.210 nan 0.000 0.401 187 M N -0.222 119.308 119.600 -0.116 0.000 2.229 187 M HA -0.126 4.351 4.480 -0.004 0.000 0.264 187 M C 2.292 178.561 176.300 -0.052 0.000 1.063 187 M CA 1.462 56.703 55.300 -0.098 0.000 1.114 187 M CB -1.266 31.308 32.600 -0.044 0.000 1.387 187 M HN 0.249 nan 8.290 nan 0.000 0.420 188 L N 0.433 121.612 121.223 -0.074 0.000 1.994 188 L HA -0.147 4.190 4.340 -0.004 0.000 0.208 188 L C 2.203 178.987 176.870 -0.143 0.000 1.071 188 L CA 1.917 56.708 54.840 -0.081 0.000 0.745 188 L CB -0.481 41.515 42.059 -0.106 0.000 0.892 188 L HN 0.225 nan 8.230 nan 0.000 0.431 189 M N -1.206 118.250 119.600 -0.240 0.000 2.288 189 M HA -0.049 4.428 4.480 -0.004 0.000 0.266 189 M C 2.255 178.340 176.300 -0.359 0.000 1.072 189 M CA 1.240 56.281 55.300 -0.431 0.000 1.132 189 M CB -0.402 31.918 32.600 -0.467 0.000 1.386 189 M HN 0.455 nan 8.290 nan 0.000 0.432 190 A N 0.430 123.164 122.820 -0.143 0.000 1.883 190 A HA -0.241 4.076 4.320 -0.004 0.000 0.217 190 A C 1.979 179.648 177.584 0.140 0.000 1.186 190 A CA 2.098 54.143 52.037 0.014 0.000 0.624 190 A CB -0.835 18.060 19.000 -0.175 0.000 0.822 190 A HN 0.558 nan 8.150 nan 0.000 0.444 191 E N -1.636 118.657 120.200 0.155 0.000 2.085 191 E HA -0.263 4.084 4.350 -0.004 0.000 0.194 191 E C 1.861 178.401 176.600 -0.099 0.000 0.994 191 E CA 1.626 58.085 56.400 0.098 0.000 0.801 191 E CB -0.337 29.472 29.700 0.181 0.000 0.743 191 E HN 0.733 nan 8.360 nan 0.000 0.453 192 Y N 0.077 120.236 120.300 -0.235 0.000 2.145 192 Y HA -0.227 4.320 4.550 -0.005 0.000 0.286 192 Y C 1.818 177.582 175.900 -0.226 0.000 1.145 192 Y CA 2.081 60.009 58.100 -0.287 0.000 1.148 192 Y CB -0.476 37.717 38.460 -0.445 0.000 0.981 192 Y HN 0.055 nan 8.280 nan 0.000 0.507 193 F N -0.323 119.613 119.950 -0.022 0.000 2.171 193 F HA -0.179 4.345 4.527 -0.004 0.000 0.300 193 F C 2.566 178.235 175.800 -0.218 0.000 1.090 193 F CA 0.424 58.359 58.000 -0.109 0.000 1.293 193 F CB -0.533 38.461 39.000 -0.011 0.000 1.013 193 F HN 0.187 nan 8.300 nan 0.000 0.486 194 A N 0.747 123.473 122.820 -0.157 0.000 1.898 194 A HA -0.123 4.194 4.320 -0.004 0.000 0.216 194 A C 2.110 179.418 177.584 -0.460 0.000 1.181 194 A CA 1.306 53.067 52.037 -0.461 0.000 0.620 194 A CB -0.986 17.299 19.000 -1.191 0.000 0.819 194 A HN 0.367 nan 8.150 nan 0.000 0.442 195 I N -0.387 119.914 120.570 -0.449 0.000 2.208 195 I HA -0.335 3.832 4.170 -0.004 0.000 0.245 195 I C 2.808 178.803 176.117 -0.204 0.000 1.097 195 I CA 1.567 62.710 61.300 -0.262 0.000 1.363 195 I CB -0.391 37.476 38.000 -0.220 0.000 1.051 195 I HN 0.444 nan 8.210 nan 0.000 0.413 196 Q N -0.357 119.288 119.800 -0.258 0.000 2.119 196 Q HA -0.239 4.099 4.340 -0.004 0.000 0.201 196 Q C 2.240 178.179 176.000 -0.100 0.000 0.972 196 Q CA 1.505 57.192 55.803 -0.193 0.000 0.847 196 Q CB -0.173 28.446 28.738 -0.197 0.000 0.903 196 Q HN 0.392 nan 8.270 nan 0.000 0.433 197 M N 0.057 119.608 119.600 -0.080 0.000 2.175 197 M HA -0.126 4.351 4.480 -0.004 0.000 0.264 197 M C 1.973 178.265 176.300 -0.013 0.000 1.063 197 M CA 1.390 56.671 55.300 -0.032 0.000 1.119 197 M CB -0.350 32.245 32.600 -0.007 0.000 1.377 197 M HN 0.208 nan 8.290 nan 0.000 0.415 198 C N 0.231 119.516 119.300 -0.024 0.000 2.413 198 C HA -0.134 4.323 4.460 -0.004 0.000 0.276 198 C C 2.676 177.665 174.990 -0.003 0.000 1.248 198 C CA 0.824 59.849 59.018 0.011 0.000 1.742 198 C CB -1.190 26.573 27.740 0.038 0.000 2.017 198 C HN 0.507 nan 8.230 nan 0.000 0.481 199 R N 0.863 121.347 120.500 -0.027 0.000 2.081 199 R HA -0.123 4.215 4.340 -0.004 0.000 0.235 199 R C 2.020 178.310 176.300 -0.017 0.000 1.131 199 R CA 1.249 57.334 56.100 -0.026 0.000 0.960 199 R CB -1.023 29.251 30.300 -0.042 0.000 0.856 199 R HN 0.695 nan 8.270 nan 0.000 0.436 200 E N 0.922 121.111 120.200 -0.019 0.000 2.118 200 E HA -0.149 4.198 4.350 -0.004 0.000 0.195 200 E C 1.660 178.260 176.600 0.001 0.000 0.992 200 E CA 1.345 57.737 56.400 -0.013 0.000 0.804 200 E CB -0.003 29.685 29.700 -0.019 0.000 0.741 200 E HN 0.480 nan 8.360 nan 0.000 0.458 201 I N -2.989 117.591 120.570 0.016 0.000 3.928 201 I HA 0.213 4.380 4.170 -0.004 0.000 0.335 201 I C -0.221 175.908 176.117 0.021 0.000 1.325 201 I CA -0.213 61.108 61.300 0.034 0.000 1.107 201 I CB 0.235 38.282 38.000 0.079 0.000 1.014 201 I HN -0.087 nan 8.210 nan 0.000 0.400 202 K N 1.415 121.820 120.400 0.009 0.000 3.167 202 K HA -0.109 4.209 4.320 -0.004 0.000 0.272 202 K C -0.407 176.192 176.600 -0.001 0.000 1.137 202 K CA 0.362 56.650 56.287 0.002 0.000 0.800 202 K CB -1.986 30.514 32.500 -0.000 0.000 1.253 202 K HN 0.488 nan 8.250 nan 0.000 0.497 203 L N 1.189 122.415 121.223 0.004 0.000 2.380 203 L HA 0.125 4.462 4.340 -0.004 0.000 0.273 203 L C -0.437 176.432 176.870 -0.001 0.000 1.138 203 L CA -1.663 53.176 54.840 -0.001 0.000 0.832 203 L CB 0.313 42.379 42.059 0.011 0.000 1.124 203 L HN -0.043 nan 8.230 nan 0.000 0.454 204 P HA -0.058 nan 4.420 nan 0.000 0.219 204 P C -0.171 177.128 177.300 -0.002 0.000 1.150 204 P CA 0.933 64.027 63.100 -0.009 0.000 0.814 204 P CB 0.542 32.231 31.700 -0.018 0.000 0.787 205 L N -1.992 119.232 121.223 0.002 0.000 2.505 205 L HA 0.436 4.774 4.340 -0.004 0.000 0.259 205 L C -1.315 175.579 176.870 0.041 0.000 0.952 205 L CA -1.347 53.500 54.840 0.012 0.000 0.840 205 L CB 1.848 43.893 42.059 -0.022 0.000 1.358 205 L HN -0.274 nan 8.230 nan 0.000 0.409 206 F N 6.758 126.660 119.950 -0.080 0.000 2.502 206 F HA 0.463 4.988 4.527 -0.004 0.000 0.371 206 F C -1.332 174.392 175.800 -0.126 0.000 1.083 206 F CA -2.006 55.923 58.000 -0.119 0.000 1.174 206 F CB 0.682 39.593 39.000 -0.147 0.000 1.096 206 F HN 0.444 nan 8.300 nan 0.000 0.545 207 P HA 0.231 nan 4.420 nan 0.000 0.249 207 P C 0.254 177.072 177.300 -0.804 0.000 1.229 207 P CA 0.843 63.590 63.100 -0.588 0.000 0.788 207 P CB -0.114 31.396 31.700 -0.317 0.000 1.072 208 G N 0.189 108.003 108.800 -1.644 0.000 2.603 208 G HA2 -0.097 3.860 3.960 -0.004 0.000 0.686 208 G HA3 -0.097 3.860 3.960 -0.004 0.000 0.686 208 G C -1.297 173.117 174.900 -0.810 0.000 1.286 208 G CA -1.041 43.428 45.100 -1.052 0.000 0.871 208 G HN 0.066 nan 8.290 nan 0.000 0.568 209 F N 1.373 121.272 119.950 -0.085 0.000 2.427 209 F HA 0.585 5.109 4.527 -0.005 0.000 0.346 209 F C 1.477 177.276 175.800 -0.002 0.000 1.120 209 F CA 0.029 58.044 58.000 0.025 0.000 1.033 209 F CB 2.108 41.188 39.000 0.132 0.000 1.126 209 F HN 0.771 nan 8.300 nan 0.000 0.462 210 T N -1.452 113.205 114.554 0.171 0.000 2.795 210 T HA 0.025 4.373 4.350 -0.004 0.000 0.314 210 T C 1.105 175.877 174.700 0.121 0.000 1.069 210 T CA -0.411 61.756 62.100 0.112 0.000 1.071 210 T CB 0.978 69.895 68.868 0.081 0.000 0.988 210 T HN 0.713 nan 8.240 nan 0.000 0.543 211 E N 0.347 120.596 120.200 0.081 0.000 2.110 211 E HA -0.163 4.184 4.350 -0.004 0.000 0.193 211 E C 2.337 178.973 176.600 0.060 0.000 0.988 211 E CA 1.381 57.821 56.400 0.066 0.000 0.804 211 E CB -0.219 29.509 29.700 0.047 0.000 0.745 211 E HN 0.728 nan 8.360 nan 0.000 0.458 212 R N -0.310 120.225 120.500 0.059 0.000 2.081 212 R HA -0.126 4.211 4.340 -0.004 0.000 0.235 212 R C 2.151 178.488 176.300 0.062 0.000 1.131 212 R CA 1.409 57.540 56.100 0.052 0.000 0.960 212 R CB -0.377 29.951 30.300 0.047 0.000 0.856 212 R HN 0.238 nan 8.270 nan 0.000 0.436 213 A N 1.092 123.968 122.820 0.092 0.000 1.902 213 A HA -0.172 4.145 4.320 -0.004 0.000 0.217 213 A C 2.178 179.789 177.584 0.045 0.000 1.181 213 A CA 1.540 53.642 52.037 0.109 0.000 0.623 213 A CB -0.424 18.717 19.000 0.235 0.000 0.818 213 A HN 0.379 nan 8.150 nan 0.000 0.443 214 R N -0.335 120.189 120.500 0.039 0.000 2.096 214 R HA -0.112 4.225 4.340 -0.004 0.000 0.235 214 R C 2.136 178.450 176.300 0.023 0.000 1.127 214 R CA 1.546 57.640 56.100 -0.010 0.000 0.968 214 R CB -0.304 30.010 30.300 0.024 0.000 0.861 214 R HN 0.676 nan 8.270 nan 0.000 0.440 215 E N -0.399 119.824 120.200 0.038 0.000 2.110 215 E HA -0.144 4.204 4.350 -0.004 0.000 0.193 215 E C 1.811 178.440 176.600 0.049 0.000 0.988 215 E CA 1.585 58.010 56.400 0.041 0.000 0.804 215 E CB 0.033 29.754 29.700 0.035 0.000 0.745 215 E HN 0.307 nan 8.360 nan 0.000 0.458 216 T N 1.463 116.043 114.554 0.044 0.000 2.737 216 T HA -0.103 4.244 4.350 -0.004 0.000 0.265 216 T C 1.983 176.731 174.700 0.081 0.000 1.038 216 T CA 0.760 62.880 62.100 0.033 0.000 1.144 216 T CB -0.174 68.704 68.868 0.017 0.000 0.866 216 T HN 0.071 nan 8.240 nan 0.000 0.434 217 L N 0.341 121.640 121.223 0.126 0.000 2.017 217 L HA -0.030 4.308 4.340 -0.004 0.000 0.208 217 L C 2.372 179.472 176.870 0.383 0.000 1.073 217 L CA 1.252 56.275 54.840 0.306 0.000 0.745 217 L CB -0.486 41.639 42.059 0.110 0.000 0.894 217 L HN 0.242 nan 8.230 nan 0.000 0.432 218 L N -0.785 120.556 121.223 0.197 0.000 2.341 218 L HA -0.035 4.302 4.340 -0.004 0.000 0.214 218 L C 1.890 178.849 176.870 0.147 0.000 1.115 218 L CA 0.270 55.214 54.840 0.174 0.000 0.820 218 L CB -0.340 41.772 42.059 0.088 0.000 0.944 218 L HN 0.284 nan 8.230 nan 0.000 0.452 219 N N -0.985 117.783 118.700 0.113 0.000 2.415 219 N HA -0.082 4.655 4.740 -0.004 0.000 0.176 219 N C 0.348 175.888 175.510 0.049 0.000 1.042 219 N CA 0.290 53.380 53.050 0.067 0.000 0.902 219 N CB 0.058 38.573 38.487 0.046 0.000 0.986 219 N HN 0.136 nan 8.380 nan 0.000 0.447 220 Y N 2.017 122.225 120.300 -0.153 0.000 2.397 220 Y HA 0.105 4.653 4.550 -0.005 0.000 0.335 220 Y C 1.478 177.132 175.900 -0.410 0.000 1.213 220 Y CA -0.090 57.768 58.100 -0.403 0.000 1.391 220 Y CB 0.610 38.585 38.460 -0.808 0.000 1.293 220 Y HN -0.168 nan 8.280 nan 0.000 0.557 221 R N 3.231 123.169 120.500 -0.936 0.000 2.276 221 R HA -0.079 4.259 4.340 -0.004 0.000 0.203 221 R C -0.518 175.455 176.300 -0.546 0.000 1.017 221 R CA 0.716 56.459 56.100 -0.594 0.000 1.010 221 R CB -0.191 29.872 30.300 -0.394 0.000 0.900 221 R HN 0.947 nan 8.270 nan 0.000 0.469 222 W N 0.396 121.148 121.300 -0.913 0.000 6.544 222 W HA -0.132 4.525 4.660 -0.005 0.000 0.423 222 W C -1.557 174.827 176.519 -0.224 0.000 1.688 222 W CA -0.627 56.485 57.345 -0.389 0.000 1.082 222 W CB -1.101 28.291 29.460 -0.112 0.000 2.917 222 W HN 0.193 nan 8.180 nan 0.000 1.481 223 P HA -0.159 nan 4.420 nan 0.000 0.219 223 P C 1.535 178.879 177.300 0.073 0.000 1.146 223 P CA 2.515 65.602 63.100 -0.021 0.000 0.808 223 P CB 0.133 31.810 31.700 -0.038 0.000 0.779 224 G N -1.789 107.102 108.800 0.151 0.000 3.337 224 G HA2 0.073 4.030 3.960 -0.004 0.000 0.246 224 G HA3 0.073 4.030 3.960 -0.004 0.000 0.246 224 G C 0.540 175.540 174.900 0.167 0.000 1.131 224 G CA -0.222 44.972 45.100 0.157 0.000 0.773 224 G HN 0.119 nan 8.290 nan 0.000 0.544 225 N N -0.138 118.684 118.700 0.203 0.000 1.170 225 N HA -0.256 4.481 4.740 -0.004 0.000 0.121 225 N C 1.318 176.847 175.510 0.031 0.000 0.786 225 N CA 1.616 54.738 53.050 0.119 0.000 0.876 225 N CB -0.959 37.566 38.487 0.062 0.000 1.094 225 N HN 0.006 nan 8.380 nan 0.000 0.586 226 I N 1.843 122.403 120.570 -0.018 0.000 2.252 226 I HA -0.140 4.027 4.170 -0.004 0.000 0.245 226 I C 2.741 178.827 176.117 -0.050 0.000 1.102 226 I CA 1.411 62.693 61.300 -0.029 0.000 1.385 226 I CB -1.317 36.683 38.000 -0.001 0.000 1.064 226 I HN 0.517 nan 8.210 nan 0.000 0.414 227 R N 1.274 121.758 120.500 -0.028 0.000 2.083 227 R HA -0.237 4.100 4.340 -0.004 0.000 0.237 227 R C 2.263 178.541 176.300 -0.037 0.000 1.137 227 R CA 2.105 58.173 56.100 -0.053 0.000 0.951 227 R CB -0.270 30.030 30.300 -0.000 0.000 0.851 227 R HN 0.430 nan 8.270 nan 0.000 0.434 228 E N 0.136 120.384 120.200 0.080 0.000 2.077 228 E HA -0.215 4.133 4.350 -0.004 0.000 0.193 228 E C 2.078 178.809 176.600 0.218 0.000 0.989 228 E CA 1.185 57.714 56.400 0.215 0.000 0.800 228 E CB -0.096 29.850 29.700 0.409 0.000 0.746 228 E HN 0.299 nan 8.360 nan 0.000 0.452 229 L N 1.754 122.980 121.223 0.005 0.000 2.012 229 L HA -0.206 4.131 4.340 -0.004 0.000 0.210 229 L C 2.349 179.127 176.870 -0.154 0.000 1.073 229 L CA 2.104 56.767 54.840 -0.294 0.000 0.748 229 L CB -0.511 41.200 42.059 -0.580 0.000 0.891 229 L HN 0.008 nan 8.230 nan 0.000 0.431 230 K N -0.506 119.648 120.400 -0.410 0.000 2.032 230 K HA -0.224 4.093 4.320 -0.004 0.000 0.209 230 K C 1.850 178.265 176.600 -0.308 0.000 1.048 230 K CA 2.161 57.959 56.287 -0.815 0.000 0.927 230 K CB -0.230 31.518 32.500 -1.253 0.000 0.712 230 K HN 0.562 nan 8.250 nan 0.000 0.441 231 N N -0.192 118.414 118.700 -0.158 0.000 2.084 231 N HA -0.160 4.578 4.740 -0.004 0.000 0.190 231 N C 1.764 177.288 175.510 0.023 0.000 1.030 231 N CA 1.434 54.453 53.050 -0.053 0.000 0.849 231 N CB -0.067 38.416 38.487 -0.006 0.000 1.012 231 N HN -0.065 nan 8.380 nan 0.000 0.423 232 V N 0.754 120.731 119.914 0.104 0.000 2.287 232 V HA -0.204 3.914 4.120 -0.004 0.000 0.248 232 V C 2.221 178.405 176.094 0.149 0.000 1.053 232 V CA 1.412 63.810 62.300 0.163 0.000 1.027 232 V CB -0.482 31.542 31.823 0.336 0.000 0.646 232 V HN 0.173 nan 8.190 nan 0.000 0.447 233 V N -0.263 119.735 119.914 0.141 0.000 2.358 233 V HA -0.241 3.876 4.120 -0.004 0.000 0.246 233 V C 2.420 178.586 176.094 0.120 0.000 1.047 233 V CA 2.007 64.409 62.300 0.170 0.000 1.035 233 V CB -0.655 31.291 31.823 0.205 0.000 0.658 233 V HN 0.627 nan 8.190 nan 0.000 0.452 234 E N 0.017 120.250 120.200 0.056 0.000 2.058 234 E HA -0.285 4.062 4.350 -0.004 0.000 0.194 234 E C 2.415 179.074 176.600 0.098 0.000 0.997 234 E CA 1.533 57.959 56.400 0.043 0.000 0.801 234 E CB -0.251 29.436 29.700 -0.021 0.000 0.746 234 E HN 0.477 nan 8.360 nan 0.000 0.450 235 R N 0.838 121.394 120.500 0.094 0.000 2.081 235 R HA -0.115 4.222 4.340 -0.004 0.000 0.235 235 R C 2.389 178.801 176.300 0.186 0.000 1.131 235 R CA 1.672 57.859 56.100 0.146 0.000 0.960 235 R CB -0.050 30.303 30.300 0.090 0.000 0.856 235 R HN -0.012 nan 8.270 nan 0.000 0.436 236 S N 0.096 115.889 115.700 0.154 0.000 2.356 236 S HA -0.116 4.351 4.470 -0.004 0.000 0.223 236 S C 1.952 176.652 174.600 0.167 0.000 1.032 236 S CA 1.402 59.696 58.200 0.156 0.000 1.005 236 S CB -0.195 63.114 63.200 0.182 0.000 0.867 236 S HN 0.171 nan 8.310 nan 0.000 0.449 237 V N 0.978 120.995 119.914 0.172 0.000 2.287 237 V HA -0.212 3.906 4.120 -0.004 0.000 0.248 237 V C 2.027 178.223 176.094 0.171 0.000 1.053 237 V CA 2.075 64.479 62.300 0.174 0.000 1.027 237 V CB -0.818 31.080 31.823 0.125 0.000 0.646 237 V HN 0.603 nan 8.190 nan 0.000 0.447 238 Y N 1.486 121.824 120.300 0.064 0.000 2.128 238 Y HA -0.230 4.318 4.550 -0.004 0.000 0.284 238 Y C 2.681 178.607 175.900 0.043 0.000 1.154 238 Y CA 1.749 59.871 58.100 0.037 0.000 1.149 238 Y CB -0.355 38.114 38.460 0.015 0.000 0.976 238 Y HN 0.079 nan 8.280 nan 0.000 0.505 239 R N -1.144 119.220 120.500 -0.227 0.000 2.115 239 R HA -0.180 4.157 4.340 -0.004 0.000 0.230 239 R C 2.109 178.335 176.300 -0.124 0.000 1.111 239 R CA 1.479 57.422 56.100 -0.262 0.000 0.976 239 R CB -0.720 29.558 30.300 -0.038 0.000 0.870 239 R HN 0.495 nan 8.270 nan 0.000 0.445 240 H N -0.090 118.914 119.070 -0.111 0.000 2.276 240 H HA -0.031 4.522 4.556 -0.005 0.000 0.301 240 H C 1.192 176.428 175.328 -0.154 0.000 1.073 240 H CA 1.968 57.962 56.048 -0.090 0.000 1.311 240 H CB -0.367 29.370 29.762 -0.042 0.000 1.379 240 H HN 0.373 nan 8.280 nan 0.000 0.494 241 G N -0.299 108.413 108.800 -0.147 0.000 2.179 241 G HA2 -0.266 3.691 3.960 -0.004 0.000 0.257 241 G HA3 -0.266 3.691 3.960 -0.004 0.000 0.257 241 G C 0.329 175.067 174.900 -0.269 0.000 1.010 241 G CA 1.030 46.013 45.100 -0.196 0.000 0.736 241 G HN 0.828 nan 8.290 nan 0.000 0.513 242 T N -2.020 112.290 114.554 -0.407 0.000 2.894 242 T HA 0.610 4.957 4.350 -0.004 0.000 0.309 242 T C 0.866 175.379 174.700 -0.311 0.000 1.208 242 T CA 0.590 62.439 62.100 -0.418 0.000 1.016 242 T CB 1.497 69.976 68.868 -0.648 0.000 1.192 242 T HN 0.278 nan 8.240 nan 0.000 0.491 243 S N 1.760 117.332 115.700 -0.213 0.000 2.556 243 S HA 0.116 4.584 4.470 -0.004 0.000 0.216 243 S C 0.881 175.387 174.600 -0.157 0.000 0.970 243 S CA -0.189 57.923 58.200 -0.146 0.000 0.912 243 S CB 0.074 63.221 63.200 -0.087 0.000 0.790 243 S HN 0.658 nan 8.310 nan 0.000 0.504 244 D N 1.061 121.320 120.400 -0.236 0.000 2.289 244 D HA 0.107 4.745 4.640 -0.004 0.000 0.207 244 D C 0.108 176.435 176.300 0.046 0.000 0.966 244 D CA 0.791 54.735 54.000 -0.094 0.000 0.868 244 D CB 0.276 41.052 40.800 -0.041 0.000 0.943 244 D HN 0.605 nan 8.370 nan 0.000 0.514 245 Y N -2.630 117.674 120.300 0.006 0.000 2.597 245 Y HA 0.540 5.087 4.550 -0.004 0.000 0.340 245 Y C -2.905 173.054 175.900 0.099 0.000 1.097 245 Y CA -2.896 55.225 58.100 0.035 0.000 1.037 245 Y CB 0.369 38.852 38.460 0.038 0.000 1.305 245 Y HN -0.332 nan 8.280 nan 0.000 0.463 246 P HA 0.055 nan 4.420 nan 0.000 0.269 246 P C -0.542 176.655 177.300 -0.172 0.000 1.215 246 P CA -0.200 62.857 63.100 -0.071 0.000 0.780 246 P CB 1.460 33.127 31.700 -0.055 0.000 0.898 247 L N 2.139 123.059 121.223 -0.504 0.000 2.418 247 L HA 0.053 4.390 4.340 -0.004 0.000 0.274 247 L C 0.835 177.617 176.870 -0.146 0.000 1.135 247 L CA 0.395 54.825 54.840 -0.683 0.000 0.870 247 L CB 0.136 41.910 42.059 -0.475 0.000 1.154 247 L HN 0.320 nan 8.230 nan 0.000 0.462 248 D N 1.493 121.859 120.400 -0.058 0.000 2.431 248 D HA 0.039 4.677 4.640 -0.004 0.000 0.227 248 D C -0.377 175.974 176.300 0.085 0.000 1.030 248 D CA 0.230 54.269 54.000 0.066 0.000 0.897 248 D CB 0.585 41.440 40.800 0.090 0.000 1.058 248 D HN 0.519 nan 8.370 nan 0.000 0.500 249 D N 1.645 122.095 120.400 0.084 0.000 2.412 249 D HA 0.150 4.788 4.640 -0.004 0.000 0.224 249 D C -0.085 176.273 176.300 0.096 0.000 1.093 249 D CA -0.294 53.757 54.000 0.085 0.000 0.850 249 D CB 1.387 42.241 40.800 0.090 0.000 1.046 249 D HN 0.158 nan 8.370 nan 0.000 0.507 250 I N 3.503 124.125 120.570 0.088 0.000 2.312 250 I HA 0.147 4.314 4.170 -0.004 0.000 0.291 250 I C 0.487 176.626 176.117 0.037 0.000 1.031 250 I CA -0.524 60.833 61.300 0.096 0.000 1.293 250 I CB 1.156 39.214 38.000 0.096 0.000 1.403 250 I HN 0.179 nan 8.210 nan 0.000 0.484 251 I N 7.802 128.402 120.570 0.050 0.000 2.224 251 I HA 0.165 4.332 4.170 -0.004 0.000 0.293 251 I C 1.497 177.600 176.117 -0.024 0.000 1.155 251 I CA 0.041 61.350 61.300 0.014 0.000 1.297 251 I CB 0.103 38.127 38.000 0.041 0.000 1.487 251 I HN 0.548 nan 8.210 nan 0.000 0.564 252 I N 1.879 122.378 120.570 -0.118 0.000 2.252 252 I HA -0.177 3.991 4.170 -0.004 0.000 0.245 252 I C 0.861 176.893 176.117 -0.142 0.000 1.102 252 I CA 1.412 62.561 61.300 -0.252 0.000 1.385 252 I CB 0.089 37.735 38.000 -0.590 0.000 1.064 252 I HN 0.437 nan 8.210 nan 0.000 0.414 253 D N 1.191 121.540 120.400 -0.084 0.000 2.441 253 D HA 0.151 4.788 4.640 -0.004 0.000 0.231 253 D C -1.708 174.606 176.300 0.024 0.000 1.073 253 D CA -2.548 51.462 54.000 0.016 0.000 0.850 253 D CB 1.363 42.182 40.800 0.032 0.000 1.062 253 D HN -0.017 nan 8.370 nan 0.000 0.524 254 P HA -0.034 nan 4.420 nan 0.000 0.230 254 P C 1.007 178.170 177.300 -0.229 0.000 1.158 254 P CA 0.424 63.421 63.100 -0.171 0.000 0.769 254 P CB 0.009 31.521 31.700 -0.313 0.000 0.807 255 F N 0.320 120.273 119.950 0.006 0.000 2.710 255 F HA 0.119 4.643 4.527 -0.005 0.000 0.298 255 F C 1.359 177.161 175.800 0.005 0.000 1.137 255 F CA 0.222 58.226 58.000 0.007 0.000 1.444 255 F CB -0.322 38.681 39.000 0.005 0.000 1.111 255 F HN -0.270 nan 8.300 nan 0.000 0.580 256 K N 1.208 121.688 120.400 0.134 0.000 2.368 256 K HA 0.364 4.681 4.320 -0.004 0.000 0.282 256 K C 0.783 177.414 176.600 0.053 0.000 1.035 256 K CA -0.239 56.096 56.287 0.079 0.000 0.973 256 K CB 0.579 33.107 32.500 0.048 0.000 0.957 256 K HN 0.023 nan 8.250 nan 0.000 0.474 257 R N 2.008 122.537 120.500 0.048 0.000 3.247 257 R HA 0.096 4.434 4.340 -0.004 0.000 0.212 257 R C 0.644 176.960 176.300 0.027 0.000 1.604 257 R CA 0.051 56.173 56.100 0.035 0.000 1.279 257 R CB -1.056 29.265 30.300 0.035 0.000 1.277 257 R HN 0.707 nan 8.270 nan 0.000 0.669 258 R N 0.740 121.255 120.500 0.024 0.000 4.138 258 R HA 0.628 4.965 4.340 -0.004 0.000 0.206 258 R C -1.075 175.237 176.300 0.020 0.000 1.667 258 R CA 0.079 56.192 56.100 0.022 0.000 1.481 258 R CB -1.210 29.104 30.300 0.023 0.000 1.388 258 R HN 1.321 nan 8.270 nan 0.000 0.776 259 P HA 0.000 nan 4.420 nan 0.000 0.216 259 P CA 0.000 nan 63.100 nan 0.000 0.800 259 P CB 0.000 nan 31.700 nan 0.000 0.726