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 1vpl_1_A DATA FIRST_RESID 2 DATA SEQUENCE GAVVVKDLRK RIGKKEILKG ISFEIEEGEI FGLIGPNGAG KTTTLRIIST DATA SEQUENCE LIKPSSGIVT VFGKNVVEEP HEVRKLISYL PEEAGAYRNM QGIEYLRFVA DATA SEQUENCE GFYASSSSEI EEMVERATEI AGLGEKIKDR VSTYSKGMVR KLLIARALMV DATA SEQUENCE NPRLAILDEP TSGLDVLNAR EVRKILKQAS QEGLTILVSS HNMLEVEFLC DATA SEQUENCE DRIALIHNGT IVETGTVEEL KERYKAQNIE EVFEEVVK 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 2 G C 0.000 174.769 174.900 -0.218 0.000 0.946 2 G CA 0.000 45.045 45.100 -0.092 0.000 0.502 3 A N -0.210 122.416 122.820 -0.323 0.000 1.877 3 A HA 0.477 4.798 4.320 0.001 0.000 0.216 3 A C 0.865 177.998 177.584 -0.752 0.000 1.186 3 A CA 2.095 53.649 52.037 -0.804 0.000 0.620 3 A CB -0.368 18.264 19.000 -0.615 0.000 0.822 3 A HN 1.038 nan 8.150 nan 0.000 0.443 4 V N -0.302 119.341 119.914 -0.451 0.000 2.686 4 V HA 0.490 4.610 4.120 0.001 0.000 0.306 4 V C -1.224 174.652 176.094 -0.363 0.000 1.065 4 V CA -0.617 61.455 62.300 -0.379 0.000 0.894 4 V CB 1.903 33.526 31.823 -0.334 0.000 1.004 4 V HN 0.069 nan 8.190 nan 0.000 0.424 5 V N 5.008 124.722 119.914 -0.334 0.000 2.443 5 V HA 0.515 4.636 4.120 0.001 0.000 0.293 5 V C -0.399 175.473 176.094 -0.371 0.000 1.021 5 V CA -0.606 61.498 62.300 -0.327 0.000 0.848 5 V CB 1.959 33.659 31.823 -0.204 0.000 0.998 5 V HN 0.605 nan 8.190 nan 0.000 0.424 6 V N 3.777 123.368 119.914 -0.538 0.000 2.435 6 V HA 0.614 4.734 4.120 0.001 0.000 0.290 6 V C -0.015 175.909 176.094 -0.284 0.000 1.030 6 V CA -0.633 61.381 62.300 -0.477 0.000 0.881 6 V CB 1.918 33.254 31.823 -0.810 0.000 0.983 6 V HN 0.679 nan 8.190 nan 0.000 0.445 7 K N 3.336 123.636 120.400 -0.167 0.000 2.579 7 K HA 0.342 4.662 4.320 0.001 0.000 0.250 7 K C -0.203 176.363 176.600 -0.057 0.000 0.952 7 K CA -0.403 55.827 56.287 -0.094 0.000 0.857 7 K CB 0.861 33.312 32.500 -0.082 0.000 1.123 7 K HN 0.968 nan 8.250 nan 0.000 0.433 8 D N 1.980 122.364 120.400 -0.027 0.000 2.686 8 D HA -0.204 4.436 4.640 0.001 0.000 0.235 8 D C -0.451 175.843 176.300 -0.010 0.000 1.160 8 D CA 0.770 54.766 54.000 -0.008 0.000 0.645 8 D CB -0.773 40.022 40.800 -0.008 0.000 1.039 8 D HN 0.508 nan 8.370 nan 0.000 0.423 9 L N 1.094 122.311 121.223 -0.009 0.000 2.361 9 L HA 0.369 4.710 4.340 0.001 0.000 0.278 9 L C 0.336 177.212 176.870 0.010 0.000 1.113 9 L CA 0.269 55.104 54.840 -0.009 0.000 0.849 9 L CB 0.541 42.592 42.059 -0.013 0.000 1.155 9 L HN 0.098 nan 8.230 nan 0.000 0.452 10 R N 3.928 124.431 120.500 0.004 0.000 2.803 10 R HA 0.756 5.097 4.340 0.001 0.000 0.276 10 R C -1.144 175.159 176.300 0.005 0.000 0.978 10 R CA -1.266 54.840 56.100 0.009 0.000 0.939 10 R CB 1.804 32.107 30.300 0.005 0.000 1.179 10 R HN 0.390 nan 8.270 nan 0.000 0.472 11 K N 1.294 121.698 120.400 0.008 0.000 2.616 11 K HA 0.185 4.505 4.320 0.001 0.000 0.255 11 K C -1.575 175.027 176.600 0.004 0.000 0.995 11 K CA -0.494 55.795 56.287 0.004 0.000 0.860 11 K CB 1.530 34.033 32.500 0.005 0.000 1.264 11 K HN 0.545 nan 8.250 nan 0.000 0.451 12 R N 5.295 125.796 120.500 0.001 0.000 2.297 12 R HA 0.523 4.864 4.340 0.001 0.000 0.308 12 R C -0.780 175.520 176.300 -0.001 0.000 1.029 12 R CA -0.427 55.673 56.100 0.000 0.000 0.929 12 R CB 0.565 30.865 30.300 -0.001 0.000 1.046 12 R HN 0.695 nan 8.270 nan 0.000 0.461 13 I N 5.114 125.684 120.570 -0.000 0.000 2.439 13 I HA 0.283 4.454 4.170 0.001 0.000 0.285 13 I C 0.886 177.002 176.117 -0.001 0.000 1.021 13 I CA -0.211 61.089 61.300 -0.001 0.000 1.091 13 I CB 1.810 39.811 38.000 0.000 0.000 1.242 13 I HN 1.045 nan 8.210 nan 0.000 0.439 14 G N 6.036 114.836 108.800 -0.001 0.000 2.611 14 G HA2 -0.326 3.635 3.960 0.001 0.000 0.301 14 G HA3 -0.326 3.635 3.960 0.001 0.000 0.301 14 G C 0.781 175.680 174.900 -0.002 0.000 1.233 14 G CA 0.285 45.384 45.100 -0.001 0.000 0.993 14 G HN 0.647 nan 8.290 nan 0.000 0.553 15 K N 0.972 121.371 120.400 -0.002 0.000 2.504 15 K HA 0.042 4.362 4.320 0.001 0.000 0.195 15 K C 0.771 177.370 176.600 -0.003 0.000 1.036 15 K CA 0.782 57.067 56.287 -0.002 0.000 0.984 15 K CB -0.061 32.438 32.500 -0.002 0.000 0.788 15 K HN 0.362 nan 8.250 nan 0.000 0.488 16 K N 1.151 121.549 120.400 -0.003 0.000 2.221 16 K HA 0.129 4.449 4.320 0.001 0.000 0.258 16 K C -0.731 175.867 176.600 -0.002 0.000 0.944 16 K CA -0.525 55.759 56.287 -0.004 0.000 0.823 16 K CB 1.814 34.311 32.500 -0.006 0.000 1.113 16 K HN -0.180 nan 8.250 nan 0.000 0.431 17 E N 3.925 124.124 120.200 -0.002 0.000 1.941 17 E HA 0.033 4.384 4.350 0.001 0.000 0.275 17 E C 0.633 177.232 176.600 -0.000 0.000 1.113 17 E CA -0.062 56.338 56.400 0.000 0.000 0.878 17 E CB 0.077 29.777 29.700 0.002 0.000 1.070 17 E HN 0.456 nan 8.360 nan 0.000 0.399 18 I N 3.866 124.437 120.570 0.002 0.000 2.233 18 I HA -0.089 4.081 4.170 0.001 0.000 0.243 18 I C 0.805 176.928 176.117 0.010 0.000 1.093 18 I CA 0.930 62.231 61.300 0.003 0.000 1.380 18 I CB -0.637 37.366 38.000 0.005 0.000 1.067 18 I HN 0.524 nan 8.210 nan 0.000 0.413 19 L N 1.071 122.304 121.223 0.018 0.000 2.296 19 L HA 0.304 4.644 4.340 0.001 0.000 0.286 19 L C 0.460 177.346 176.870 0.026 0.000 1.023 19 L CA -0.267 54.591 54.840 0.031 0.000 0.812 19 L CB 1.309 43.392 42.059 0.041 0.000 1.223 19 L HN -0.006 nan 8.230 nan 0.000 0.421 20 K N 2.190 122.609 120.400 0.031 0.000 2.832 20 K HA 0.312 4.632 4.320 0.001 0.000 0.211 20 K C 0.427 177.045 176.600 0.030 0.000 1.112 20 K CA -0.147 56.155 56.287 0.025 0.000 1.108 20 K CB 0.872 33.385 32.500 0.022 0.000 0.899 20 K HN 0.918 nan 8.250 nan 0.000 0.464 21 G N 2.648 111.467 108.800 0.032 0.000 2.638 21 G HA2 -0.202 3.758 3.960 0.001 0.000 0.269 21 G HA3 -0.202 3.758 3.960 0.001 0.000 0.269 21 G C -0.102 174.826 174.900 0.047 0.000 1.141 21 G CA -0.250 44.868 45.100 0.030 0.000 1.081 21 G HN 0.470 nan 8.290 nan 0.000 0.527 22 I N -1.762 118.848 120.570 0.067 0.000 2.566 22 I HA 0.906 5.076 4.170 0.001 0.000 0.303 22 I C 0.134 176.313 176.117 0.104 0.000 0.983 22 I CA -0.876 60.494 61.300 0.115 0.000 1.235 22 I CB 2.214 40.319 38.000 0.175 0.000 1.386 22 I HN 0.104 nan 8.210 nan 0.000 0.494 23 S N 4.678 120.470 115.700 0.152 0.000 2.541 23 S HA 0.882 5.352 4.470 0.001 0.000 0.280 23 S C -0.901 173.852 174.600 0.256 0.000 1.112 23 S CA -0.537 57.718 58.200 0.091 0.000 0.925 23 S CB 1.776 65.003 63.200 0.046 0.000 1.067 23 S HN 0.782 nan 8.310 nan 0.000 0.479 24 F N -0.366 119.580 119.950 -0.007 0.000 2.878 24 F HA 0.716 5.243 4.527 0.001 0.000 0.322 24 F C -1.504 174.225 175.800 -0.118 0.000 1.154 24 F CA -0.878 57.118 58.000 -0.007 0.000 0.896 24 F CB 0.973 40.018 39.000 0.075 0.000 1.313 24 F HN 0.567 nan 8.300 nan 0.000 0.451 25 E N 1.554 121.783 120.200 0.049 0.000 2.356 25 E HA 0.707 5.058 4.350 0.001 0.000 0.275 25 E C -1.966 174.504 176.600 -0.216 0.000 0.904 25 E CA -0.895 55.410 56.400 -0.158 0.000 0.757 25 E CB 2.751 32.402 29.700 -0.083 0.000 1.232 25 E HN 0.736 nan 8.360 nan 0.000 0.442 26 I N 2.836 123.218 120.570 -0.314 0.000 2.465 26 I HA 0.291 4.461 4.170 0.001 0.000 0.291 26 I C -0.415 175.622 176.117 -0.134 0.000 1.014 26 I CA -1.012 60.103 61.300 -0.307 0.000 1.093 26 I CB 1.806 39.567 38.000 -0.398 0.000 1.267 26 I HN 0.390 nan 8.210 nan 0.000 0.431 27 E N 4.417 124.612 120.200 -0.008 0.000 2.313 27 E HA 0.181 4.531 4.350 0.001 0.000 0.272 27 E C -0.354 176.262 176.600 0.027 0.000 1.038 27 E CA -0.590 55.817 56.400 0.011 0.000 0.863 27 E CB 1.023 30.759 29.700 0.059 0.000 1.060 27 E HN 0.482 nan 8.360 nan 0.000 0.402 28 E N 0.262 120.491 120.200 0.048 0.000 2.465 28 E HA 0.135 4.485 4.350 0.001 0.000 0.260 28 E C 0.598 177.272 176.600 0.123 0.000 0.980 28 E CA 0.900 57.381 56.400 0.135 0.000 0.927 28 E CB -0.003 29.827 29.700 0.218 0.000 0.934 28 E HN 0.688 nan 8.360 nan 0.000 0.459 29 G N 3.282 112.164 108.800 0.137 0.000 2.175 29 G HA2 -0.288 3.672 3.960 0.001 0.000 0.244 29 G HA3 -0.288 3.672 3.960 0.001 0.000 0.244 29 G C -0.037 174.920 174.900 0.095 0.000 0.982 29 G CA 0.438 45.603 45.100 0.108 0.000 0.641 29 G HN 0.681 nan 8.290 nan 0.000 0.527 30 E N -0.266 119.997 120.200 0.105 0.000 2.264 30 E HA 0.758 5.108 4.350 0.001 0.000 0.260 30 E C -0.244 176.433 176.600 0.127 0.000 0.961 30 E CA -1.421 55.044 56.400 0.110 0.000 0.834 30 E CB 1.582 31.356 29.700 0.124 0.000 1.230 30 E HN 0.237 nan 8.360 nan 0.000 0.412 31 I N 1.912 122.553 120.570 0.118 0.000 2.312 31 I HA 0.285 4.456 4.170 0.001 0.000 0.290 31 I C -0.988 175.223 176.117 0.157 0.000 1.008 31 I CA -0.701 60.672 61.300 0.123 0.000 1.226 31 I CB 0.520 38.563 38.000 0.073 0.000 1.371 31 I HN 0.457 nan 8.210 nan 0.000 0.468 32 F N 5.145 125.111 119.950 0.028 0.000 2.469 32 F HA 0.732 5.259 4.527 0.001 0.000 0.332 32 F C 0.378 176.172 175.800 -0.010 0.000 1.103 32 F CA -0.490 57.518 58.000 0.014 0.000 0.979 32 F CB 1.748 40.773 39.000 0.043 0.000 1.137 32 F HN 0.357 nan 8.300 nan 0.000 0.463 33 G N 6.127 114.687 108.800 -0.402 0.000 2.417 33 G HA2 0.503 4.463 3.960 0.001 0.000 0.320 33 G HA3 0.503 4.463 3.960 0.001 0.000 0.320 33 G C -2.064 172.635 174.900 -0.335 0.000 1.204 33 G CA -0.635 44.315 45.100 -0.250 0.000 0.923 33 G HN 0.668 nan 8.290 nan 0.000 0.466 34 L N 4.541 125.716 121.223 -0.080 0.000 2.259 34 L HA 0.527 4.867 4.340 0.001 0.000 0.288 34 L C -0.754 176.068 176.870 -0.081 0.000 1.051 34 L CA -0.691 54.090 54.840 -0.100 0.000 0.824 34 L CB 0.516 42.552 42.059 -0.039 0.000 1.206 34 L HN 0.253 nan 8.230 nan 0.000 0.429 35 I N 4.966 125.472 120.570 -0.107 0.000 2.406 35 I HA 0.861 5.032 4.170 0.001 0.000 0.290 35 I C 0.525 176.589 176.117 -0.088 0.000 0.999 35 I CA -0.526 60.714 61.300 -0.101 0.000 1.124 35 I CB 0.820 38.738 38.000 -0.137 0.000 1.289 35 I HN 0.695 nan 8.210 nan 0.000 0.441 36 G N 7.169 115.888 108.800 -0.136 0.000 2.338 36 G HA2 0.506 4.466 3.960 0.001 0.000 0.295 36 G HA3 0.506 4.466 3.960 0.001 0.000 0.295 36 G C -3.401 171.404 174.900 -0.159 0.000 1.461 36 G CA -0.616 44.357 45.100 -0.211 0.000 0.817 36 G HN 0.298 nan 8.290 nan 0.000 0.556 37 P HA 0.183 nan 4.420 nan 0.000 0.274 37 P C -0.344 176.913 177.300 -0.071 0.000 1.260 37 P CA -0.597 62.445 63.100 -0.097 0.000 0.793 37 P CB 0.560 32.230 31.700 -0.051 0.000 1.048 38 N N -0.288 118.338 118.700 -0.124 0.000 2.412 38 N HA 0.152 4.893 4.740 0.001 0.000 0.254 38 N C 1.587 177.055 175.510 -0.069 0.000 1.232 38 N CA 1.590 54.562 53.050 -0.130 0.000 0.880 38 N CB -0.499 37.889 38.487 -0.165 0.000 1.076 38 N HN 0.801 nan 8.380 nan 0.000 0.458 39 G N 0.479 109.249 108.800 -0.051 0.000 2.179 39 G HA2 -0.331 3.629 3.960 0.001 0.000 0.260 39 G HA3 -0.331 3.629 3.960 0.001 0.000 0.260 39 G C 0.919 175.799 174.900 -0.032 0.000 0.977 39 G CA 0.601 45.679 45.100 -0.037 0.000 0.641 39 G HN 0.788 nan 8.290 nan 0.000 0.533 40 A N -0.072 122.736 122.820 -0.021 0.000 2.168 40 A HA 0.504 4.824 4.320 0.001 0.000 0.215 40 A C 2.619 180.208 177.584 0.009 0.000 1.152 40 A CA 2.112 54.145 52.037 -0.007 0.000 0.716 40 A CB -0.490 18.533 19.000 0.038 0.000 0.794 40 A HN 2.521 nan 8.150 nan 0.000 0.465 41 G N -0.919 107.888 108.800 0.012 0.000 2.144 41 G HA2 -0.235 3.725 3.960 0.001 0.000 0.218 41 G HA3 -0.235 3.725 3.960 0.001 0.000 0.218 41 G C 0.799 175.726 174.900 0.046 0.000 0.988 41 G CA 0.540 45.657 45.100 0.027 0.000 0.659 41 G HN 0.518 nan 8.290 nan 0.000 0.522 42 K N -0.344 120.084 120.400 0.046 0.000 2.057 42 K HA -0.023 4.297 4.320 0.001 0.000 0.206 42 K C 2.481 179.129 176.600 0.081 0.000 1.050 42 K CA 1.696 58.021 56.287 0.064 0.000 0.935 42 K CB -0.254 32.280 32.500 0.057 0.000 0.715 42 K HN 0.300 nan 8.250 nan 0.000 0.439 43 T N 0.778 115.377 114.554 0.074 0.000 2.777 43 T HA -0.094 4.256 4.350 0.001 0.000 0.266 43 T C 1.943 176.679 174.700 0.059 0.000 1.040 43 T CA 1.551 63.707 62.100 0.093 0.000 1.141 43 T CB -0.242 68.680 68.868 0.090 0.000 0.868 43 T HN 0.252 nan 8.240 nan 0.000 0.444 44 T N 1.809 116.388 114.554 0.041 0.000 2.708 44 T HA -0.119 4.231 4.350 0.001 0.000 0.266 44 T C 2.268 176.981 174.700 0.021 0.000 1.037 44 T CA 1.702 63.814 62.100 0.021 0.000 1.146 44 T CB -0.694 68.187 68.868 0.022 0.000 0.865 44 T HN 0.402 nan 8.240 nan 0.000 0.435 45 T N 2.362 116.949 114.554 0.055 0.000 2.635 45 T HA -0.080 4.270 4.350 0.001 0.000 0.267 45 T C 1.872 176.610 174.700 0.064 0.000 1.040 45 T CA 1.023 63.174 62.100 0.086 0.000 1.156 45 T CB -0.490 68.471 68.868 0.155 0.000 0.863 45 T HN 0.088 nan 8.240 nan 0.000 0.430 46 L N 0.641 121.905 121.223 0.068 0.000 2.141 46 L HA 0.040 4.380 4.340 0.001 0.000 0.209 46 L C 2.601 179.390 176.870 -0.135 0.000 1.094 46 L CA 1.508 56.377 54.840 0.049 0.000 0.763 46 L CB -0.565 41.588 42.059 0.157 0.000 0.908 46 L HN 0.141 nan 8.230 nan 0.000 0.437 47 R N -0.792 119.594 120.500 -0.190 0.000 2.115 47 R HA -0.052 4.288 4.340 0.001 0.000 0.230 47 R C 2.261 178.448 176.300 -0.189 0.000 1.111 47 R CA 1.145 57.054 56.100 -0.318 0.000 0.976 47 R CB -0.337 29.838 30.300 -0.208 0.000 0.870 47 R HN 0.338 nan 8.270 nan 0.000 0.445 48 I N 0.573 121.083 120.570 -0.099 0.000 2.202 48 I HA -0.257 3.914 4.170 0.001 0.000 0.242 48 I C 2.165 178.240 176.117 -0.069 0.000 1.091 48 I CA 1.295 62.556 61.300 -0.066 0.000 1.368 48 I CB -0.150 37.829 38.000 -0.034 0.000 1.058 48 I HN 0.099 nan 8.210 nan 0.000 0.410 49 I N 0.534 121.066 120.570 -0.062 0.000 2.454 49 I HA -0.252 3.918 4.170 0.001 0.000 0.254 49 I C 2.385 178.470 176.117 -0.052 0.000 1.156 49 I CA 1.499 62.767 61.300 -0.054 0.000 1.433 49 I CB -0.251 37.734 38.000 -0.026 0.000 1.082 49 I HN 0.290 nan 8.210 nan 0.000 0.432 50 S N -0.548 115.094 115.700 -0.097 0.000 2.593 50 S HA -0.036 4.434 4.470 0.001 0.000 0.217 50 S C 1.359 175.923 174.600 -0.060 0.000 0.966 50 S CA 0.579 58.728 58.200 -0.086 0.000 0.914 50 S CB -0.483 62.571 63.200 -0.243 0.000 0.776 50 S HN 0.627 nan 8.310 nan 0.000 0.523 51 T N -1.927 112.591 114.554 -0.059 0.000 6.974 51 T HA -0.228 4.122 4.350 0.001 0.000 0.287 51 T C 0.654 175.329 174.700 -0.043 0.000 2.146 51 T CA 1.041 63.120 62.100 -0.035 0.000 3.451 51 T CB -2.428 66.440 68.868 -0.001 0.000 1.630 51 T HN 0.421 nan 8.240 nan 0.000 1.173 52 L N 1.526 122.702 121.223 -0.079 0.000 2.083 52 L HA 0.470 4.810 4.340 0.001 0.000 0.209 52 L C 1.459 178.299 176.870 -0.050 0.000 1.083 52 L CA 2.018 56.819 54.840 -0.066 0.000 0.752 52 L CB -0.353 41.638 42.059 -0.113 0.000 0.899 52 L HN 0.881 nan 8.230 nan 0.000 0.433 53 I N -4.393 116.141 120.570 -0.059 0.000 3.002 53 I HA 0.455 4.625 4.170 0.001 0.000 0.310 53 I C -0.533 175.564 176.117 -0.034 0.000 1.087 53 I CA -1.131 60.146 61.300 -0.038 0.000 1.017 53 I CB 1.906 39.886 38.000 -0.034 0.000 1.226 53 I HN -0.312 nan 8.210 nan 0.000 0.443 54 K N 2.734 123.119 120.400 -0.024 0.000 2.118 54 K HA 0.602 4.922 4.320 0.001 0.000 0.254 54 K C -2.586 174.003 176.600 -0.019 0.000 0.961 54 K CA -1.904 54.370 56.287 -0.022 0.000 0.876 54 K CB 1.288 33.778 32.500 -0.016 0.000 1.077 54 K HN 0.397 nan 8.250 nan 0.000 0.440 55 P HA 0.138 nan 4.420 nan 0.000 0.271 55 P C 0.264 177.556 177.300 -0.013 0.000 1.233 55 P CA 0.017 63.107 63.100 -0.017 0.000 0.789 55 P CB 0.575 32.262 31.700 -0.022 0.000 0.951 56 S N -0.899 114.795 115.700 -0.009 0.000 2.406 56 S HA 0.062 4.532 4.470 0.001 0.000 0.224 56 S C 0.786 175.381 174.600 -0.009 0.000 1.030 56 S CA 0.901 59.096 58.200 -0.007 0.000 0.958 56 S CB -0.261 62.937 63.200 -0.004 0.000 0.811 56 S HN 0.757 nan 8.310 nan 0.000 0.489 57 S N -1.316 114.378 115.700 -0.010 0.000 2.636 57 S HA 0.669 5.139 4.470 0.001 0.000 0.266 57 S C -0.252 174.339 174.600 -0.016 0.000 1.147 57 S CA -0.294 57.899 58.200 -0.012 0.000 0.815 57 S CB 0.948 64.143 63.200 -0.008 0.000 1.119 57 S HN 1.207 nan 8.310 nan 0.000 0.470 58 G N -0.024 108.764 108.800 -0.020 0.000 2.610 58 G HA2 0.172 4.132 3.960 0.001 0.000 0.304 58 G HA3 0.172 4.132 3.960 0.001 0.000 0.304 58 G C -1.339 173.537 174.900 -0.039 0.000 1.309 58 G CA -0.393 44.690 45.100 -0.029 0.000 0.906 58 G HN 1.431 nan 8.290 nan 0.000 0.521 59 I N -0.480 120.057 120.570 -0.055 0.000 2.569 59 I HA 0.527 4.698 4.170 0.001 0.000 0.290 59 I C -0.169 175.890 176.117 -0.097 0.000 1.088 59 I CA -1.067 60.194 61.300 -0.064 0.000 1.047 59 I CB 2.343 40.309 38.000 -0.057 0.000 1.237 59 I HN 0.464 nan 8.210 nan 0.000 0.421 60 V N 3.828 123.684 119.914 -0.096 0.000 2.487 60 V HA 0.621 4.742 4.120 0.001 0.000 0.298 60 V C -0.060 175.968 176.094 -0.110 0.000 1.028 60 V CA -0.520 61.701 62.300 -0.131 0.000 0.860 60 V CB 1.872 33.620 31.823 -0.125 0.000 0.991 60 V HN 0.836 nan 8.190 nan 0.000 0.427 61 T N 1.526 115.999 114.554 -0.135 0.000 2.841 61 T HA 0.774 5.124 4.350 0.001 0.000 0.283 61 T C -0.876 173.737 174.700 -0.144 0.000 1.000 61 T CA -0.723 61.313 62.100 -0.107 0.000 0.977 61 T CB 1.754 70.569 68.868 -0.089 0.000 0.979 61 T HN 0.289 nan 8.240 nan 0.000 0.446 62 V N 4.589 124.445 119.914 -0.097 0.000 2.357 62 V HA 0.403 4.523 4.120 0.001 0.000 0.284 62 V C -0.213 175.879 176.094 -0.005 0.000 1.018 62 V CA -0.733 61.491 62.300 -0.126 0.000 0.841 62 V CB 0.061 31.869 31.823 -0.026 0.000 0.991 62 V HN 1.010 nan 8.190 nan 0.000 0.437 63 F N 4.119 124.046 119.950 -0.037 0.000 2.970 63 F HA -0.220 4.307 4.527 0.000 0.000 0.251 63 F C 1.649 177.431 175.800 -0.030 0.000 0.993 63 F CA 1.328 59.310 58.000 -0.029 0.000 0.869 63 F CB -1.491 37.497 39.000 -0.020 0.000 0.762 63 F HN 0.949 nan 8.300 nan 0.000 0.817 64 G N -1.283 107.546 108.800 0.048 0.000 2.179 64 G HA2 -0.335 3.626 3.960 0.001 0.000 0.260 64 G HA3 -0.335 3.626 3.960 0.001 0.000 0.260 64 G C 0.306 175.216 174.900 0.018 0.000 0.977 64 G CA 0.215 45.330 45.100 0.025 0.000 0.641 64 G HN 0.331 nan 8.290 nan 0.000 0.533 65 K N 1.104 121.522 120.400 0.029 0.000 2.234 65 K HA 0.302 4.622 4.320 0.001 0.000 0.277 65 K C 0.002 176.600 176.600 -0.004 0.000 1.038 65 K CA -0.977 55.321 56.287 0.018 0.000 0.888 65 K CB 1.103 33.623 32.500 0.033 0.000 1.091 65 K HN 0.244 nan 8.250 nan 0.000 0.467 66 N N 2.655 121.349 118.700 -0.011 0.000 2.447 66 N HA -0.058 4.682 4.740 0.001 0.000 0.263 66 N C 1.027 176.530 175.510 -0.012 0.000 1.226 66 N CA 0.090 53.127 53.050 -0.021 0.000 0.906 66 N CB 1.008 39.483 38.487 -0.019 0.000 1.060 66 N HN 0.376 nan 8.380 nan 0.000 0.468 67 V N 2.475 122.377 119.914 -0.021 0.000 2.871 67 V HA -0.062 4.058 4.120 0.001 0.000 0.256 67 V C 1.683 177.773 176.094 -0.006 0.000 1.082 67 V CA 0.991 63.284 62.300 -0.012 0.000 1.105 67 V CB -0.263 31.545 31.823 -0.026 0.000 0.713 67 V HN 0.427 nan 8.190 nan 0.000 0.473 68 V N 0.526 120.433 119.914 -0.012 0.000 2.599 68 V HA 0.003 4.124 4.120 0.001 0.000 0.245 68 V C 2.586 178.680 176.094 0.000 0.000 1.046 68 V CA 1.783 64.078 62.300 -0.008 0.000 1.065 68 V CB -0.303 31.511 31.823 -0.014 0.000 0.703 68 V HN 0.524 nan 8.190 nan 0.000 0.464 69 E N 0.364 120.564 120.200 0.000 0.000 2.122 69 E HA -0.054 4.296 4.350 0.001 0.000 0.190 69 E C 0.574 177.185 176.600 0.017 0.000 0.977 69 E CA 0.710 57.113 56.400 0.006 0.000 0.820 69 E CB 0.172 29.873 29.700 0.001 0.000 0.770 69 E HN 0.606 nan 8.360 nan 0.000 0.462 70 E N 0.357 120.569 120.200 0.020 0.000 3.898 70 E HA 0.074 4.424 4.350 0.001 0.000 0.219 70 E C -2.076 174.554 176.600 0.051 0.000 1.207 70 E CA -1.205 55.217 56.400 0.035 0.000 1.240 70 E CB 1.124 30.836 29.700 0.019 0.000 1.239 70 E HN 0.078 nan 8.360 nan 0.000 0.422 71 P HA -0.225 nan 4.420 nan 0.000 0.218 71 P C 1.180 178.553 177.300 0.122 0.000 1.149 71 P CA 1.201 64.342 63.100 0.068 0.000 0.817 71 P CB 0.348 32.077 31.700 0.048 0.000 0.785 72 H N 1.488 120.566 119.070 0.014 0.000 2.290 72 H HA -0.123 4.434 4.556 0.000 0.000 0.298 72 H C 1.864 177.207 175.328 0.025 0.000 1.087 72 H CA 1.775 57.833 56.048 0.018 0.000 1.291 72 H CB -0.561 29.209 29.762 0.012 0.000 1.369 72 H HN -0.007 nan 8.280 nan 0.000 0.492 73 E N -0.065 120.111 120.200 -0.039 0.000 2.077 73 E HA -0.101 4.249 4.350 0.001 0.000 0.193 73 E C 2.654 179.251 176.600 -0.004 0.000 0.989 73 E CA 1.111 57.447 56.400 -0.107 0.000 0.800 73 E CB -0.380 29.274 29.700 -0.077 0.000 0.746 73 E HN 0.346 nan 8.360 nan 0.000 0.452 74 V N 1.393 121.333 119.914 0.043 0.000 2.295 74 V HA -0.245 3.875 4.120 0.001 0.000 0.246 74 V C 2.430 178.575 176.094 0.086 0.000 1.049 74 V CA 1.774 64.116 62.300 0.069 0.000 1.024 74 V CB -0.435 31.421 31.823 0.055 0.000 0.648 74 V HN 0.184 nan 8.190 nan 0.000 0.447 75 R N -0.132 120.426 120.500 0.096 0.000 2.115 75 R HA -0.126 4.215 4.340 0.001 0.000 0.230 75 R C 2.311 178.680 176.300 0.116 0.000 1.111 75 R CA 1.050 57.218 56.100 0.113 0.000 0.976 75 R CB -0.267 30.109 30.300 0.126 0.000 0.870 75 R HN 0.460 nan 8.270 nan 0.000 0.445 76 K N 0.404 120.863 120.400 0.098 0.000 2.360 76 K HA -0.107 4.213 4.320 0.001 0.000 0.201 76 K C 1.538 178.167 176.600 0.048 0.000 1.046 76 K CA 0.959 57.286 56.287 0.067 0.000 0.940 76 K CB 0.085 32.588 32.500 0.005 0.000 0.748 76 K HN 0.193 nan 8.250 nan 0.000 0.465 77 L N 0.048 121.309 121.223 0.064 0.000 2.590 77 L HA 0.243 4.583 4.340 0.001 0.000 0.227 77 L C 0.525 177.463 176.870 0.113 0.000 1.099 77 L CA -0.455 54.426 54.840 0.068 0.000 0.872 77 L CB 0.080 42.208 42.059 0.114 0.000 1.088 77 L HN 0.122 nan 8.230 nan 0.000 0.479 78 I N -4.426 116.217 120.570 0.120 0.000 2.910 78 I HA 0.661 4.831 4.170 0.001 0.000 0.310 78 I C -0.335 175.862 176.117 0.133 0.000 1.043 78 I CA -0.458 60.923 61.300 0.136 0.000 1.053 78 I CB 2.206 40.289 38.000 0.139 0.000 1.242 78 I HN -0.254 nan 8.210 nan 0.000 0.452 79 S N 2.747 118.532 115.700 0.142 0.000 2.614 79 S HA 0.557 5.027 4.470 0.001 0.000 0.288 79 S C -1.719 173.004 174.600 0.205 0.000 1.137 79 S CA -0.395 57.894 58.200 0.149 0.000 0.992 79 S CB 0.614 63.860 63.200 0.077 0.000 1.026 79 S HN 0.667 nan 8.310 nan 0.000 0.486 80 Y N 4.994 125.348 120.300 0.091 0.000 2.377 80 Y HA 0.754 5.305 4.550 0.001 0.000 0.339 80 Y C -1.425 174.527 175.900 0.087 0.000 1.011 80 Y CA -1.271 56.879 58.100 0.084 0.000 1.093 80 Y CB 1.339 39.846 38.460 0.079 0.000 1.201 80 Y HN 0.590 nan 8.280 nan 0.000 0.455 81 L N 9.927 130.805 121.223 -0.574 0.000 2.342 81 L HA 0.656 4.997 4.340 0.001 0.000 0.276 81 L C -2.677 173.703 176.870 -0.816 0.000 0.997 81 L CA -2.444 52.080 54.840 -0.528 0.000 0.838 81 L CB 1.241 43.183 42.059 -0.196 0.000 1.224 81 L HN 0.480 nan 8.230 nan 0.000 0.416 82 P HA 0.094 nan 4.420 nan 0.000 0.274 82 P C -0.849 176.356 177.300 -0.158 0.000 1.256 82 P CA -0.415 62.439 63.100 -0.410 0.000 0.795 82 P CB 0.614 32.251 31.700 -0.106 0.000 1.038 83 E N 0.714 120.891 120.200 -0.038 0.000 2.384 83 E HA -0.054 4.296 4.350 0.001 0.000 0.266 83 E C -0.065 176.530 176.600 -0.008 0.000 1.012 83 E CA -0.073 56.324 56.400 -0.005 0.000 0.901 83 E CB -0.214 29.507 29.700 0.035 0.000 0.967 83 E HN 0.317 nan 8.360 nan 0.000 0.435 84 E N 0.332 120.527 120.200 -0.007 0.000 2.440 84 E HA -0.261 4.089 4.350 0.001 0.000 0.246 84 E C -0.586 176.002 176.600 -0.020 0.000 1.165 84 E CA 0.750 57.145 56.400 -0.008 0.000 0.726 84 E CB -1.896 27.805 29.700 0.001 0.000 1.271 84 E HN 0.610 nan 8.360 nan 0.000 0.397 85 A N 0.334 123.135 122.820 -0.030 0.000 2.520 85 A HA 0.462 4.782 4.320 0.001 0.000 0.235 85 A C 0.994 178.551 177.584 -0.045 0.000 1.065 85 A CA 0.853 52.869 52.037 -0.034 0.000 0.764 85 A CB 0.594 19.575 19.000 -0.032 0.000 1.002 85 A HN 0.315 nan 8.150 nan 0.000 0.502 86 G N -0.904 107.854 108.800 -0.069 0.000 2.644 86 G HA2 0.765 4.725 3.960 0.001 0.000 0.307 86 G HA3 0.765 4.725 3.960 0.001 0.000 0.307 86 G C -0.431 174.351 174.900 -0.196 0.000 1.250 86 G CA -0.061 44.969 45.100 -0.117 0.000 0.996 86 G HN 1.563 nan 8.290 nan 0.000 0.489 87 A N -1.029 121.605 122.820 -0.310 0.000 2.386 87 A HA 0.712 5.033 4.320 0.001 0.000 0.308 87 A C -1.321 176.025 177.584 -0.397 0.000 1.128 87 A CA -0.763 50.935 52.037 -0.566 0.000 0.789 87 A CB 0.784 19.182 19.000 -1.004 0.000 1.325 87 A HN 0.583 nan 8.150 nan 0.000 0.437 88 Y N 1.762 121.975 120.300 -0.146 0.000 2.677 88 Y HA 0.055 4.606 4.550 0.001 0.000 0.335 88 Y C 1.824 177.652 175.900 -0.120 0.000 1.162 88 Y CA 0.201 58.290 58.100 -0.018 0.000 1.483 88 Y CB 0.437 38.975 38.460 0.130 0.000 1.209 88 Y HN 0.612 nan 8.280 nan 0.000 0.528 89 R N 1.474 121.979 120.500 0.008 0.000 2.189 89 R HA -0.040 4.301 4.340 0.001 0.000 0.218 89 R C -0.131 176.135 176.300 -0.056 0.000 1.074 89 R CA 0.541 56.598 56.100 -0.071 0.000 0.991 89 R CB -0.028 30.238 30.300 -0.057 0.000 0.883 89 R HN 0.608 nan 8.270 nan 0.000 0.457 90 N N 0.590 119.289 118.700 -0.002 0.000 2.455 90 N HA 0.188 4.928 4.740 0.001 0.000 0.258 90 N C -0.107 175.382 175.510 -0.034 0.000 1.158 90 N CA 0.229 53.266 53.050 -0.022 0.000 0.893 90 N CB 0.522 39.001 38.487 -0.013 0.000 1.173 90 N HN 0.150 nan 8.380 nan 0.000 0.503 91 M N -0.003 119.578 119.600 -0.031 0.000 2.550 91 M HA 0.243 4.724 4.480 0.001 0.000 0.292 91 M C -0.371 175.906 176.300 -0.038 0.000 1.221 91 M CA -0.673 54.614 55.300 -0.022 0.000 0.873 91 M CB 2.803 35.428 32.600 0.041 0.000 1.727 91 M HN -0.075 nan 8.290 nan 0.000 0.459 92 Q N 0.170 119.964 119.800 -0.011 0.000 2.454 92 Q HA 0.145 4.485 4.340 0.001 0.000 0.247 92 Q C 1.175 177.196 176.000 0.035 0.000 1.028 92 Q CA 0.320 56.124 55.803 0.001 0.000 0.910 92 Q CB 0.519 29.278 28.738 0.036 0.000 1.276 92 Q HN 1.007 nan 8.270 nan 0.000 0.489 93 G N 1.337 110.171 108.800 0.056 0.000 2.476 93 G HA2 -0.295 3.666 3.960 0.001 0.000 0.218 93 G HA3 -0.295 3.666 3.960 0.001 0.000 0.218 93 G C 1.231 176.258 174.900 0.211 0.000 1.164 93 G CA 0.964 46.167 45.100 0.171 0.000 0.768 93 G HN 0.637 nan 8.290 nan 0.000 0.560 94 I N 0.485 121.146 120.570 0.152 0.000 2.394 94 I HA -0.032 4.139 4.170 0.001 0.000 0.251 94 I C 2.495 178.665 176.117 0.088 0.000 1.136 94 I CA 1.754 63.120 61.300 0.110 0.000 1.425 94 I CB -0.118 37.929 38.000 0.078 0.000 1.079 94 I HN 0.411 nan 8.210 nan 0.000 0.425 95 E N -0.742 119.513 120.200 0.091 0.000 2.072 95 E HA -0.294 4.056 4.350 0.001 0.000 0.190 95 E C 2.259 178.922 176.600 0.106 0.000 0.982 95 E CA 1.010 57.450 56.400 0.067 0.000 0.803 95 E CB -0.387 29.335 29.700 0.036 0.000 0.755 95 E HN 0.615 nan 8.360 nan 0.000 0.453 96 Y N 1.375 121.712 120.300 0.061 0.000 2.165 96 Y HA -0.207 4.344 4.550 0.001 0.000 0.286 96 Y C 1.842 177.826 175.900 0.140 0.000 1.155 96 Y CA 1.677 59.861 58.100 0.141 0.000 1.164 96 Y CB -0.230 38.308 38.460 0.129 0.000 0.978 96 Y HN 0.035 nan 8.280 nan 0.000 0.513 97 L N -0.380 120.823 121.223 -0.033 0.000 2.056 97 L HA -0.199 4.141 4.340 0.001 0.000 0.207 97 L C 2.667 179.445 176.870 -0.152 0.000 1.078 97 L CA 1.485 56.255 54.840 -0.118 0.000 0.749 97 L CB -0.525 41.558 42.059 0.040 0.000 0.901 97 L HN 0.116 nan 8.230 nan 0.000 0.433 98 R N -0.711 119.748 120.500 -0.070 0.000 2.083 98 R HA -0.219 4.121 4.340 0.001 0.000 0.237 98 R C 2.249 178.484 176.300 -0.108 0.000 1.137 98 R CA 1.915 57.978 56.100 -0.061 0.000 0.951 98 R CB -0.490 29.808 30.300 -0.004 0.000 0.851 98 R HN 0.167 nan 8.270 nan 0.000 0.434 99 F N 0.800 120.581 119.950 -0.282 0.000 2.046 99 F HA -0.224 4.304 4.527 0.001 0.000 0.297 99 F C 1.969 177.318 175.800 -0.753 0.000 1.123 99 F CA 1.503 59.282 58.000 -0.368 0.000 1.199 99 F CB -0.666 38.156 39.000 -0.298 0.000 0.972 99 F HN -0.247 nan 8.300 nan 0.000 0.474 100 V N 0.700 119.987 119.914 -1.045 0.000 2.358 100 V HA -0.259 3.861 4.120 0.001 0.000 0.246 100 V C 2.791 178.376 176.094 -0.848 0.000 1.047 100 V CA 1.659 63.051 62.300 -1.512 0.000 1.035 100 V CB -1.665 29.664 31.823 -0.824 0.000 0.658 100 V HN 0.516 nan 8.190 nan 0.000 0.452 101 A N 0.766 123.348 122.820 -0.396 0.000 1.948 101 A HA -0.178 4.142 4.320 0.001 0.000 0.220 101 A C 2.393 179.923 177.584 -0.090 0.000 1.177 101 A CA 2.015 53.979 52.037 -0.122 0.000 0.636 101 A CB -1.232 17.709 19.000 -0.099 0.000 0.815 101 A HN 0.562 nan 8.150 nan 0.000 0.449 102 G N -1.444 107.210 108.800 -0.243 0.000 2.470 102 G HA2 -0.117 3.843 3.960 0.001 0.000 0.220 102 G HA3 -0.117 3.843 3.960 0.001 0.000 0.220 102 G C 1.174 176.050 174.900 -0.042 0.000 1.121 102 G CA 0.982 45.999 45.100 -0.137 0.000 0.766 102 G HN 0.421 nan 8.290 nan 0.000 0.553 103 F N -0.098 119.724 119.950 -0.214 0.000 2.186 103 F HA 0.098 4.625 4.527 0.000 0.000 0.299 103 F C 2.231 177.808 175.800 -0.373 0.000 1.090 103 F CA -0.127 57.660 58.000 -0.356 0.000 1.307 103 F CB -1.102 37.575 39.000 -0.537 0.000 1.019 103 F HN 0.174 nan 8.300 nan 0.000 0.489 104 Y N -0.442 119.911 120.300 0.088 0.000 2.420 104 Y HA 0.409 4.959 4.550 0.000 0.000 0.292 104 Y C 1.176 177.090 175.900 0.024 0.000 1.119 104 Y CA 0.419 58.548 58.100 0.048 0.000 1.229 104 Y CB -0.242 38.228 38.460 0.018 0.000 1.026 104 Y HN -0.045 nan 8.280 nan 0.000 0.554 105 A N -1.060 121.843 122.820 0.137 0.000 2.594 105 A HA 0.523 4.843 4.320 0.001 0.000 0.295 105 A C 0.395 178.005 177.584 0.044 0.000 1.071 105 A CA -0.052 52.033 52.037 0.080 0.000 0.685 105 A CB 0.462 19.507 19.000 0.075 0.000 1.285 105 A HN 0.042 nan 8.150 nan 0.000 0.405 106 S N -0.241 115.478 115.700 0.032 0.000 2.502 106 S HA 0.173 4.643 4.470 0.001 0.000 0.215 106 S C 1.011 175.622 174.600 0.017 0.000 1.009 106 S CA 0.732 58.945 58.200 0.022 0.000 0.908 106 S CB -0.319 62.893 63.200 0.019 0.000 0.801 106 S HN 1.896 nan 8.310 nan 0.000 0.505 107 S N 1.466 117.177 115.700 0.018 0.000 2.548 107 S HA 0.348 4.819 4.470 0.001 0.000 0.277 107 S C 1.012 175.618 174.600 0.010 0.000 1.315 107 S CA -0.327 57.881 58.200 0.013 0.000 1.050 107 S CB 1.068 64.276 63.200 0.014 0.000 0.918 107 S HN 0.215 nan 8.310 nan 0.000 0.497 108 S N 3.507 119.212 115.700 0.008 0.000 2.370 108 S HA -0.136 4.335 4.470 0.001 0.000 0.226 108 S C 2.143 176.745 174.600 0.003 0.000 1.033 108 S CA 1.636 59.839 58.200 0.005 0.000 1.011 108 S CB -0.783 62.420 63.200 0.005 0.000 0.852 108 S HN 0.882 nan 8.310 nan 0.000 0.457 109 S N 1.009 116.711 115.700 0.004 0.000 2.359 109 S HA -0.170 4.301 4.470 0.001 0.000 0.224 109 S C 1.824 176.424 174.600 0.001 0.000 1.035 109 S CA 1.443 59.644 58.200 0.002 0.000 1.018 109 S CB -0.327 62.874 63.200 0.003 0.000 0.876 109 S HN 0.583 nan 8.310 nan 0.000 0.448 110 E N 0.295 120.497 120.200 0.004 0.000 2.072 110 E HA -0.045 4.305 4.350 0.001 0.000 0.190 110 E C 2.122 178.721 176.600 -0.002 0.000 0.982 110 E CA 1.229 57.631 56.400 0.003 0.000 0.803 110 E CB -0.235 29.474 29.700 0.014 0.000 0.755 110 E HN 0.546 nan 8.360 nan 0.000 0.453 111 I N 1.189 121.759 120.570 -0.001 0.000 2.127 111 I HA -0.278 3.892 4.170 0.001 0.000 0.241 111 I C 2.615 178.723 176.117 -0.015 0.000 1.075 111 I CA 1.200 62.493 61.300 -0.010 0.000 1.334 111 I CB -0.150 37.844 38.000 -0.010 0.000 1.040 111 I HN 0.061 nan 8.210 nan 0.000 0.405 112 E N 1.215 121.411 120.200 -0.008 0.000 2.085 112 E HA -0.304 4.046 4.350 0.001 0.000 0.194 112 E C 1.971 178.566 176.600 -0.009 0.000 0.994 112 E CA 1.891 58.287 56.400 -0.006 0.000 0.801 112 E CB -0.159 29.540 29.700 -0.002 0.000 0.743 112 E HN 0.480 nan 8.360 nan 0.000 0.453 113 E N -0.528 119.665 120.200 -0.010 0.000 2.051 113 E HA -0.230 4.121 4.350 0.001 0.000 0.192 113 E C 2.138 178.726 176.600 -0.021 0.000 0.991 113 E CA 1.543 57.935 56.400 -0.013 0.000 0.799 113 E CB -0.194 29.498 29.700 -0.013 0.000 0.748 113 E HN 0.321 nan 8.360 nan 0.000 0.449 114 M N 0.167 119.749 119.600 -0.030 0.000 2.082 114 M HA -0.200 4.280 4.480 0.001 0.000 0.258 114 M C 2.363 178.642 176.300 -0.036 0.000 1.069 114 M CA 1.427 56.699 55.300 -0.047 0.000 1.102 114 M CB -0.168 32.391 32.600 -0.067 0.000 1.336 114 M HN 0.107 nan 8.290 nan 0.000 0.404 115 V N 0.241 120.139 119.914 -0.026 0.000 2.343 115 V HA -0.247 3.873 4.120 0.001 0.000 0.247 115 V C 2.055 178.149 176.094 0.001 0.000 1.051 115 V CA 1.884 64.176 62.300 -0.013 0.000 1.036 115 V CB -0.730 31.087 31.823 -0.009 0.000 0.654 115 V HN 0.486 nan 8.190 nan 0.000 0.451 116 E N -0.302 119.896 120.200 -0.002 0.000 2.106 116 E HA -0.173 4.177 4.350 0.001 0.000 0.192 116 E C 2.489 179.090 176.600 0.001 0.000 0.984 116 E CA 0.827 57.229 56.400 0.002 0.000 0.806 116 E CB -0.141 29.559 29.700 0.001 0.000 0.750 116 E HN 0.530 nan 8.360 nan 0.000 0.458 117 R N 0.582 121.078 120.500 -0.006 0.000 2.073 117 R HA -0.113 4.227 4.340 0.001 0.000 0.234 117 R C 2.437 178.737 176.300 0.000 0.000 1.134 117 R CA 1.170 57.266 56.100 -0.007 0.000 0.952 117 R CB -0.361 29.929 30.300 -0.017 0.000 0.850 117 R HN 0.097 nan 8.270 nan 0.000 0.433 118 A N 0.962 123.782 122.820 0.001 0.000 1.883 118 A HA -0.221 4.099 4.320 0.001 0.000 0.217 118 A C 2.336 179.939 177.584 0.032 0.000 1.186 118 A CA 2.351 54.399 52.037 0.018 0.000 0.624 118 A CB -1.160 17.853 19.000 0.022 0.000 0.822 118 A HN 0.559 nan 8.150 nan 0.000 0.444 119 T N -1.671 112.902 114.554 0.031 0.000 2.788 119 T HA -0.210 4.141 4.350 0.001 0.000 0.268 119 T C 1.761 176.474 174.700 0.023 0.000 1.044 119 T CA 1.671 63.792 62.100 0.036 0.000 1.139 119 T CB -0.417 68.471 68.868 0.033 0.000 0.867 119 T HN 0.684 nan 8.240 nan 0.000 0.454 120 E N 0.949 121.158 120.200 0.015 0.000 2.072 120 E HA -0.086 4.264 4.350 0.001 0.000 0.191 120 E C 2.184 178.789 176.600 0.009 0.000 0.985 120 E CA 1.017 57.422 56.400 0.009 0.000 0.801 120 E CB -0.345 29.358 29.700 0.006 0.000 0.750 120 E HN 0.671 nan 8.360 nan 0.000 0.452 121 I N 1.155 121.732 120.570 0.012 0.000 2.202 121 I HA -0.200 3.970 4.170 0.001 0.000 0.242 121 I C 2.659 178.784 176.117 0.014 0.000 1.091 121 I CA 0.952 62.259 61.300 0.012 0.000 1.368 121 I CB -0.373 37.635 38.000 0.014 0.000 1.058 121 I HN 0.188 nan 8.210 nan 0.000 0.410 122 A N 0.713 123.546 122.820 0.022 0.000 1.940 122 A HA -0.095 4.225 4.320 0.001 0.000 0.219 122 A C 2.018 179.600 177.584 -0.003 0.000 1.176 122 A CA 1.423 53.472 52.037 0.020 0.000 0.631 122 A CB -1.303 17.723 19.000 0.043 0.000 0.814 122 A HN 0.628 nan 8.150 nan 0.000 0.446 123 G N -1.271 107.526 108.800 -0.004 0.000 2.323 123 G HA2 -0.238 3.722 3.960 0.001 0.000 0.292 123 G HA3 -0.238 3.722 3.960 0.001 0.000 0.292 123 G C 0.409 175.287 174.900 -0.037 0.000 1.040 123 G CA 0.549 45.639 45.100 -0.017 0.000 0.942 123 G HN 0.584 nan 8.290 nan 0.000 0.506 124 L N -0.305 120.893 121.223 -0.042 0.000 2.592 124 L HA 0.350 4.690 4.340 0.001 0.000 0.227 124 L C 2.208 179.043 176.870 -0.060 0.000 1.127 124 L CA 0.310 55.098 54.840 -0.086 0.000 0.884 124 L CB -0.492 41.495 42.059 -0.121 0.000 1.065 124 L HN 0.853 nan 8.230 nan 0.000 0.457 125 G N 0.895 109.678 108.800 -0.028 0.000 2.596 125 G HA2 -0.357 3.604 3.960 0.001 0.000 0.295 125 G HA3 -0.357 3.604 3.960 0.001 0.000 0.295 125 G C 0.777 175.675 174.900 -0.004 0.000 1.240 125 G CA 0.362 45.453 45.100 -0.016 0.000 0.985 125 G HN 0.260 nan 8.290 nan 0.000 0.555 126 E N 0.569 120.768 120.200 -0.002 0.000 2.347 126 E HA -0.018 4.332 4.350 0.001 0.000 0.196 126 E C 2.742 179.357 176.600 0.025 0.000 1.008 126 E CA 1.090 57.497 56.400 0.013 0.000 0.852 126 E CB -0.209 29.497 29.700 0.010 0.000 0.783 126 E HN 0.386 nan 8.360 nan 0.000 0.505 127 K N 0.485 120.886 120.400 0.002 0.000 2.442 127 K HA -0.059 4.262 4.320 0.001 0.000 0.198 127 K C 1.975 178.639 176.600 0.107 0.000 1.042 127 K CA 0.403 56.697 56.287 0.012 0.000 0.958 127 K CB -0.508 31.926 32.500 -0.110 0.000 0.766 127 K HN 0.163 nan 8.250 nan 0.000 0.474 128 I N 1.436 122.064 120.570 0.097 0.000 2.614 128 I HA -0.134 4.036 4.170 0.001 0.000 0.258 128 I C 1.571 177.791 176.117 0.172 0.000 1.189 128 I CA 1.603 63.010 61.300 0.178 0.000 1.462 128 I CB -0.010 38.055 38.000 0.108 0.000 1.092 128 I HN 0.113 nan 8.210 nan 0.000 0.442 129 K N 0.225 120.697 120.400 0.120 0.000 2.444 129 K HA 0.064 4.384 4.320 0.001 0.000 0.193 129 K C -0.016 176.643 176.600 0.097 0.000 1.024 129 K CA -0.015 56.326 56.287 0.090 0.000 1.077 129 K CB -0.020 32.515 32.500 0.058 0.000 0.833 129 K HN 0.281 nan 8.250 nan 0.000 0.517 130 D N 1.096 121.589 120.400 0.156 0.000 2.348 130 D HA 0.118 4.758 4.640 0.001 0.000 0.249 130 D C -0.082 176.274 176.300 0.093 0.000 1.110 130 D CA -0.391 53.699 54.000 0.150 0.000 0.967 130 D CB 0.798 41.731 40.800 0.221 0.000 1.139 130 D HN -0.149 nan 8.370 nan 0.000 0.466 131 R N 0.294 120.802 120.500 0.013 0.000 2.590 131 R HA 0.083 4.423 4.340 0.001 0.000 0.274 131 R C 1.088 177.207 176.300 -0.303 0.000 1.061 131 R CA -0.194 55.845 56.100 -0.102 0.000 1.081 131 R CB 0.514 30.780 30.300 -0.057 0.000 0.984 131 R HN 0.170 nan 8.270 nan 0.000 0.448 132 V N 2.483 122.090 119.914 -0.513 0.000 2.626 132 V HA -0.240 3.881 4.120 0.001 0.000 0.252 132 V C 2.030 177.877 176.094 -0.412 0.000 1.067 132 V CA 2.152 63.923 62.300 -0.881 0.000 1.081 132 V CB -0.350 31.102 31.823 -0.618 0.000 0.686 132 V HN 1.001 nan 8.190 nan 0.000 0.468 133 S N 0.752 116.332 115.700 -0.200 0.000 2.440 133 S HA -0.215 4.255 4.470 0.001 0.000 0.238 133 S C 1.916 176.508 174.600 -0.013 0.000 1.010 133 S CA 1.709 59.860 58.200 -0.081 0.000 0.972 133 S CB -0.821 62.349 63.200 -0.050 0.000 0.774 133 S HN 0.759 nan 8.310 nan 0.000 0.501 134 T N -2.487 112.082 114.554 0.024 0.000 3.100 134 T HA 0.188 4.539 4.350 0.001 0.000 0.253 134 T C 0.217 175.057 174.700 0.234 0.000 1.118 134 T CA -0.376 61.794 62.100 0.116 0.000 1.058 134 T CB -0.548 68.397 68.868 0.127 0.000 0.953 134 T HN 0.286 nan 8.240 nan 0.000 0.515 135 Y N 3.532 123.823 120.300 -0.016 0.000 2.336 135 Y HA 0.484 5.034 4.550 0.000 0.000 0.331 135 Y C 1.351 177.239 175.900 -0.020 0.000 1.211 135 Y CA -1.940 56.148 58.100 -0.019 0.000 1.346 135 Y CB 0.659 39.102 38.460 -0.029 0.000 1.271 135 Y HN 0.301 nan 8.280 nan 0.000 0.538 136 S N 1.973 117.731 115.700 0.097 0.000 2.624 136 S HA 0.171 4.641 4.470 0.001 0.000 0.263 136 S C 1.350 175.979 174.600 0.048 0.000 1.287 136 S CA -0.599 57.627 58.200 0.044 0.000 0.990 136 S CB 0.961 64.161 63.200 -0.001 0.000 0.950 136 S HN 0.768 nan 8.310 nan 0.000 0.561 137 K N 0.617 121.032 120.400 0.026 0.000 2.103 137 K HA -0.098 4.222 4.320 0.001 0.000 0.207 137 K C 2.003 178.612 176.600 0.015 0.000 1.048 137 K CA 1.552 57.852 56.287 0.021 0.000 0.930 137 K CB -1.161 31.346 32.500 0.010 0.000 0.716 137 K HN 0.829 nan 8.250 nan 0.000 0.444 138 G N 0.679 109.479 108.800 -0.000 0.000 2.421 138 G HA2 -0.183 3.777 3.960 0.001 0.000 0.217 138 G HA3 -0.183 3.777 3.960 0.001 0.000 0.217 138 G C 1.396 176.283 174.900 -0.021 0.000 1.143 138 G CA 0.476 45.569 45.100 -0.012 0.000 0.784 138 G HN 0.213 nan 8.290 nan 0.000 0.541 139 M N 0.155 119.731 119.600 -0.040 0.000 2.132 139 M HA -0.021 4.460 4.480 0.001 0.000 0.263 139 M C 2.621 178.948 176.300 0.045 0.000 1.065 139 M CA 0.812 56.055 55.300 -0.096 0.000 1.122 139 M CB -0.225 32.189 32.600 -0.311 0.000 1.365 139 M HN 0.084 nan 8.290 nan 0.000 0.411 140 V N 0.076 120.062 119.914 0.120 0.000 2.295 140 V HA -0.253 3.868 4.120 0.001 0.000 0.246 140 V C 2.425 178.550 176.094 0.051 0.000 1.049 140 V CA 1.859 64.230 62.300 0.118 0.000 1.024 140 V CB -0.716 31.138 31.823 0.052 0.000 0.648 140 V HN 0.390 nan 8.190 nan 0.000 0.447 141 R N 0.748 121.265 120.500 0.029 0.000 2.081 141 R HA -0.134 4.207 4.340 0.001 0.000 0.235 141 R C 2.236 178.551 176.300 0.024 0.000 1.131 141 R CA 1.699 57.810 56.100 0.017 0.000 0.960 141 R CB -0.458 29.847 30.300 0.007 0.000 0.856 141 R HN 0.465 nan 8.270 nan 0.000 0.436 142 K N -0.277 120.135 120.400 0.020 0.000 2.057 142 K HA -0.150 4.170 4.320 0.001 0.000 0.207 142 K C 1.952 178.582 176.600 0.051 0.000 1.049 142 K CA 1.401 57.701 56.287 0.021 0.000 0.931 142 K CB -0.332 32.166 32.500 -0.003 0.000 0.714 142 K HN 0.111 nan 8.250 nan 0.000 0.440 143 L N 1.282 122.555 121.223 0.082 0.000 2.046 143 L HA -0.172 4.169 4.340 0.001 0.000 0.208 143 L C 1.949 178.905 176.870 0.144 0.000 1.077 143 L CA 1.471 56.395 54.840 0.139 0.000 0.747 143 L CB -0.271 41.902 42.059 0.191 0.000 0.896 143 L HN 0.138 nan 8.230 nan 0.000 0.432 144 L N -0.928 120.354 121.223 0.097 0.000 2.109 144 L HA -0.138 4.203 4.340 0.001 0.000 0.207 144 L C 2.497 179.414 176.870 0.078 0.000 1.086 144 L CA 1.600 56.501 54.840 0.101 0.000 0.760 144 L CB -0.786 41.302 42.059 0.048 0.000 0.910 144 L HN 0.326 nan 8.230 nan 0.000 0.437 145 I N -0.279 120.322 120.570 0.051 0.000 2.252 145 I HA -0.242 3.929 4.170 0.001 0.000 0.245 145 I C 2.729 178.869 176.117 0.039 0.000 1.102 145 I CA 0.978 62.299 61.300 0.035 0.000 1.385 145 I CB -0.369 37.646 38.000 0.025 0.000 1.064 145 I HN 0.146 nan 8.210 nan 0.000 0.414 146 A N 1.048 123.898 122.820 0.050 0.000 1.892 146 A HA -0.290 4.030 4.320 0.001 0.000 0.218 146 A C 2.475 180.084 177.584 0.040 0.000 1.188 146 A CA 1.928 53.993 52.037 0.046 0.000 0.631 146 A CB -0.731 18.306 19.000 0.062 0.000 0.822 146 A HN 0.329 nan 8.150 nan 0.000 0.447 147 R N -0.071 120.475 120.500 0.076 0.000 2.105 147 R HA -0.118 4.222 4.340 0.001 0.000 0.239 147 R C 2.201 178.512 176.300 0.018 0.000 1.135 147 R CA 1.715 57.855 56.100 0.066 0.000 0.967 147 R CB -0.620 29.785 30.300 0.176 0.000 0.861 147 R HN 0.457 nan 8.270 nan 0.000 0.442 148 A N 0.511 123.350 122.820 0.032 0.000 1.929 148 A HA -0.077 4.243 4.320 0.001 0.000 0.216 148 A C 1.985 179.560 177.584 -0.016 0.000 1.176 148 A CA 0.844 52.889 52.037 0.014 0.000 0.628 148 A CB -0.168 18.845 19.000 0.022 0.000 0.816 148 A HN 0.270 nan 8.150 nan 0.000 0.444 149 L N -0.342 120.875 121.223 -0.010 0.000 2.446 149 L HA 0.062 4.403 4.340 0.001 0.000 0.219 149 L C 2.520 179.364 176.870 -0.042 0.000 1.116 149 L CA 1.390 56.222 54.840 -0.014 0.000 0.844 149 L CB -0.577 41.485 42.059 0.005 0.000 0.970 149 L HN 0.680 nan 8.230 nan 0.000 0.457 150 M N -1.001 118.561 119.600 -0.063 0.000 2.374 150 M HA -0.031 4.449 4.480 0.001 0.000 0.264 150 M C 1.615 177.839 176.300 -0.128 0.000 1.067 150 M CA 1.663 56.916 55.300 -0.079 0.000 1.103 150 M CB -0.561 31.994 32.600 -0.074 0.000 1.402 150 M HN 0.055 nan 8.290 nan 0.000 0.444 151 V N -1.356 118.438 119.914 -0.199 0.000 3.541 151 V HA 0.039 4.159 4.120 0.001 0.000 0.272 151 V C 0.182 176.202 176.094 -0.123 0.000 1.215 151 V CA 0.256 62.411 62.300 -0.241 0.000 1.176 151 V CB -2.062 29.490 31.823 -0.452 0.000 0.854 151 V HN 0.734 nan 8.190 nan 0.000 0.496 152 N N 0.873 119.527 118.700 -0.078 0.000 2.686 152 N HA -0.118 4.622 4.740 0.001 0.000 0.261 152 N C -1.790 173.700 175.510 -0.033 0.000 1.001 152 N CA 1.280 54.303 53.050 -0.044 0.000 0.764 152 N CB -0.928 37.535 38.487 -0.040 0.000 0.898 152 N HN 0.705 nan 8.380 nan 0.000 0.544 153 P HA 0.086 nan 4.420 nan 0.000 0.272 153 P C 0.738 178.049 177.300 0.019 0.000 1.230 153 P CA -0.160 62.947 63.100 0.011 0.000 0.788 153 P CB 0.909 32.635 31.700 0.042 0.000 0.949 154 R N -0.091 120.418 120.500 0.015 0.000 2.119 154 R HA 0.078 4.419 4.340 0.001 0.000 0.222 154 R C 0.520 176.943 176.300 0.205 0.000 1.088 154 R CA 0.676 56.780 56.100 0.007 0.000 0.984 154 R CB -0.228 29.906 30.300 -0.276 0.000 0.884 154 R HN 0.330 nan 8.270 nan 0.000 0.447 155 L N 0.014 121.386 121.223 0.248 0.000 2.349 155 L HA 0.533 4.873 4.340 0.001 0.000 0.278 155 L C -1.310 175.652 176.870 0.154 0.000 0.996 155 L CA -0.678 54.300 54.840 0.231 0.000 0.825 155 L CB 1.756 43.968 42.059 0.254 0.000 1.243 155 L HN -0.080 nan 8.230 nan 0.000 0.412 156 A N 6.360 129.258 122.820 0.130 0.000 2.290 156 A HA 0.758 5.079 4.320 0.001 0.000 0.310 156 A C -0.580 177.086 177.584 0.137 0.000 1.202 156 A CA -0.393 51.715 52.037 0.118 0.000 0.837 156 A CB 0.229 19.282 19.000 0.088 0.000 1.139 156 A HN 0.700 nan 8.150 nan 0.000 0.509 157 I N 3.680 124.353 120.570 0.172 0.000 2.390 157 I HA 0.285 4.455 4.170 0.001 0.000 0.283 157 I C -0.987 175.254 176.117 0.206 0.000 1.016 157 I CA -0.059 61.376 61.300 0.225 0.000 1.151 157 I CB 1.069 39.257 38.000 0.312 0.000 1.293 157 I HN 0.461 nan 8.210 nan 0.000 0.458 158 L N 5.284 126.589 121.223 0.137 0.000 2.325 158 L HA 0.448 4.788 4.340 0.001 0.000 0.281 158 L C -0.457 176.458 176.870 0.075 0.000 1.004 158 L CA -0.602 54.270 54.840 0.054 0.000 0.823 158 L CB 1.794 43.877 42.059 0.040 0.000 1.236 158 L HN 0.456 nan 8.230 nan 0.000 0.415 159 D N 5.262 125.684 120.400 0.037 0.000 2.411 159 D HA 0.069 4.710 4.640 0.001 0.000 0.225 159 D C 0.067 176.394 176.300 0.046 0.000 1.156 159 D CA 0.144 54.193 54.000 0.082 0.000 0.874 159 D CB 0.596 41.465 40.800 0.116 0.000 1.034 159 D HN 0.477 nan 8.370 nan 0.000 0.502 160 E N 2.758 122.993 120.200 0.057 0.000 2.246 160 E HA -0.166 4.184 4.350 0.001 0.000 0.211 160 E C -1.674 174.939 176.600 0.021 0.000 1.278 160 E CA 0.121 56.549 56.400 0.047 0.000 0.694 160 E CB -0.839 28.911 29.700 0.083 0.000 1.166 160 E HN 0.555 nan 8.360 nan 0.000 0.370 161 P HA -0.158 nan 4.420 nan 0.000 0.221 161 P C 1.142 178.442 177.300 -0.000 0.000 1.145 161 P CA 1.813 64.916 63.100 0.005 0.000 0.795 161 P CB 0.010 31.716 31.700 0.010 0.000 0.775 162 T N -4.381 110.168 114.554 -0.009 0.000 3.085 162 T HA 0.154 4.505 4.350 0.001 0.000 0.264 162 T C 0.752 175.439 174.700 -0.020 0.000 1.019 162 T CA -0.294 61.797 62.100 -0.016 0.000 0.910 162 T CB -0.649 68.205 68.868 -0.024 0.000 1.059 162 T HN 0.125 nan 8.240 nan 0.000 0.542 163 S N 0.511 116.207 115.700 -0.006 0.000 2.576 163 S HA 0.482 4.952 4.470 0.001 0.000 0.276 163 S C 1.662 176.276 174.600 0.022 0.000 1.339 163 S CA 0.332 58.542 58.200 0.017 0.000 1.039 163 S CB 0.299 63.555 63.200 0.094 0.000 0.902 163 S HN 1.404 nan 8.310 nan 0.000 0.516 164 G N 1.625 110.442 108.800 0.029 0.000 2.189 164 G HA2 -0.225 3.735 3.960 0.001 0.000 0.267 164 G HA3 -0.225 3.735 3.960 0.001 0.000 0.267 164 G C -0.033 174.872 174.900 0.008 0.000 0.975 164 G CA 0.500 45.612 45.100 0.021 0.000 0.644 164 G HN 0.801 nan 8.290 nan 0.000 0.537 165 L N 1.635 122.859 121.223 0.000 0.000 2.334 165 L HA 0.468 4.808 4.340 0.001 0.000 0.277 165 L C 0.853 177.719 176.870 -0.007 0.000 1.075 165 L CA -0.862 53.975 54.840 -0.004 0.000 0.804 165 L CB 0.857 42.911 42.059 -0.008 0.000 1.174 165 L HN 0.377 nan 8.230 nan 0.000 0.438 166 D N 1.645 122.040 120.400 -0.008 0.000 2.393 166 D HA 0.015 4.656 4.640 0.001 0.000 0.246 166 D C 1.015 177.308 176.300 -0.013 0.000 1.275 166 D CA -0.529 53.466 54.000 -0.009 0.000 0.979 166 D CB 0.656 41.450 40.800 -0.010 0.000 1.101 166 D HN 0.149 nan 8.370 nan 0.000 0.505 167 V N -0.361 119.545 119.914 -0.014 0.000 2.295 167 V HA -0.215 3.906 4.120 0.001 0.000 0.246 167 V C 2.364 178.444 176.094 -0.022 0.000 1.049 167 V CA 1.781 64.070 62.300 -0.018 0.000 1.024 167 V CB -0.807 31.004 31.823 -0.021 0.000 0.648 167 V HN 0.517 nan 8.190 nan 0.000 0.447 168 L N 0.561 121.771 121.223 -0.022 0.000 2.017 168 L HA -0.167 4.174 4.340 0.001 0.000 0.208 168 L C 2.019 178.875 176.870 -0.023 0.000 1.073 168 L CA 2.261 57.086 54.840 -0.025 0.000 0.745 168 L CB -0.793 41.251 42.059 -0.025 0.000 0.894 168 L HN 0.370 nan 8.230 nan 0.000 0.432 169 N N -0.694 117.993 118.700 -0.021 0.000 2.270 169 N HA -0.060 4.681 4.740 0.001 0.000 0.181 169 N C 1.805 177.306 175.510 -0.015 0.000 1.016 169 N CA 1.023 54.062 53.050 -0.019 0.000 0.870 169 N CB -0.257 38.219 38.487 -0.019 0.000 0.979 169 N HN 0.490 nan 8.380 nan 0.000 0.431 170 A N 1.238 124.050 122.820 -0.013 0.000 1.898 170 A HA -0.128 4.192 4.320 0.001 0.000 0.216 170 A C 2.093 179.673 177.584 -0.005 0.000 1.181 170 A CA 1.217 53.248 52.037 -0.009 0.000 0.620 170 A CB -0.495 18.500 19.000 -0.009 0.000 0.819 170 A HN 0.224 nan 8.150 nan 0.000 0.442 171 R N 0.109 120.602 120.500 -0.012 0.000 2.081 171 R HA -0.176 4.164 4.340 0.001 0.000 0.235 171 R C 1.915 178.208 176.300 -0.012 0.000 1.131 171 R CA 1.921 58.011 56.100 -0.016 0.000 0.960 171 R CB -0.334 29.947 30.300 -0.031 0.000 0.856 171 R HN 0.651 nan 8.270 nan 0.000 0.436 172 E N -0.298 119.893 120.200 -0.015 0.000 2.110 172 E HA -0.159 4.192 4.350 0.001 0.000 0.193 172 E C 1.984 178.581 176.600 -0.005 0.000 0.988 172 E CA 1.472 57.865 56.400 -0.013 0.000 0.804 172 E CB 0.051 29.740 29.700 -0.018 0.000 0.745 172 E HN 0.163 nan 8.360 nan 0.000 0.458 173 V N 1.093 121.005 119.914 -0.003 0.000 2.358 173 V HA -0.226 3.895 4.120 0.001 0.000 0.246 173 V C 2.231 178.331 176.094 0.010 0.000 1.047 173 V CA 1.603 63.905 62.300 0.003 0.000 1.035 173 V CB -0.405 31.420 31.823 0.002 0.000 0.658 173 V HN 0.193 nan 8.190 nan 0.000 0.452 174 R N -0.060 120.448 120.500 0.013 0.000 2.091 174 R HA -0.211 4.130 4.340 0.001 0.000 0.238 174 R C 2.454 178.767 176.300 0.022 0.000 1.136 174 R CA 1.732 57.846 56.100 0.023 0.000 0.959 174 R CB -0.364 29.957 30.300 0.035 0.000 0.856 174 R HN 0.438 nan 8.270 nan 0.000 0.437 175 K N 0.900 121.307 120.400 0.013 0.000 2.009 175 K HA -0.164 4.157 4.320 0.001 0.000 0.210 175 K C 2.098 178.705 176.600 0.013 0.000 1.049 175 K CA 1.533 57.826 56.287 0.010 0.000 0.929 175 K CB -0.151 32.349 32.500 0.000 0.000 0.714 175 K HN 0.090 nan 8.250 nan 0.000 0.440 176 I N 1.206 121.783 120.570 0.011 0.000 2.151 176 I HA -0.350 3.821 4.170 0.001 0.000 0.243 176 I C 2.202 178.331 176.117 0.020 0.000 1.080 176 I CA 1.324 62.632 61.300 0.013 0.000 1.339 176 I CB -0.242 37.766 38.000 0.012 0.000 1.039 176 I HN 0.210 nan 8.210 nan 0.000 0.409 177 L N 0.083 121.321 121.223 0.024 0.000 2.056 177 L HA -0.203 4.138 4.340 0.001 0.000 0.207 177 L C 2.539 179.431 176.870 0.035 0.000 1.078 177 L CA 1.461 56.320 54.840 0.032 0.000 0.749 177 L CB -0.614 41.465 42.059 0.034 0.000 0.901 177 L HN 0.159 nan 8.230 nan 0.000 0.433 178 K N 0.003 120.423 120.400 0.033 0.000 2.026 178 K HA -0.256 4.064 4.320 0.001 0.000 0.208 178 K C 2.171 178.789 176.600 0.031 0.000 1.048 178 K CA 1.592 57.900 56.287 0.035 0.000 0.929 178 K CB -0.160 32.360 32.500 0.034 0.000 0.713 178 K HN 0.241 nan 8.250 nan 0.000 0.439 179 Q N 0.515 120.329 119.800 0.024 0.000 2.084 179 Q HA -0.186 4.154 4.340 0.001 0.000 0.202 179 Q C 1.960 177.974 176.000 0.023 0.000 0.978 179 Q CA 1.759 57.575 55.803 0.021 0.000 0.844 179 Q CB -0.158 28.589 28.738 0.015 0.000 0.898 179 Q HN 0.329 nan 8.270 nan 0.000 0.426 180 A N 0.017 122.852 122.820 0.026 0.000 1.902 180 A HA -0.185 4.136 4.320 0.001 0.000 0.217 180 A C 2.248 179.854 177.584 0.036 0.000 1.181 180 A CA 1.768 53.822 52.037 0.028 0.000 0.623 180 A CB -1.045 17.973 19.000 0.030 0.000 0.818 180 A HN 0.465 nan 8.150 nan 0.000 0.443 181 S N -0.830 114.896 115.700 0.044 0.000 2.382 181 S HA -0.202 4.269 4.470 0.001 0.000 0.228 181 S C 2.108 176.735 174.600 0.046 0.000 1.027 181 S CA 1.596 59.828 58.200 0.053 0.000 0.991 181 S CB -0.352 62.883 63.200 0.059 0.000 0.823 181 S HN 0.679 nan 8.310 nan 0.000 0.469 182 Q N 0.158 119.981 119.800 0.037 0.000 2.226 182 Q HA -0.053 4.288 4.340 0.001 0.000 0.204 182 Q C 1.230 177.246 176.000 0.027 0.000 0.975 182 Q CA 1.075 56.897 55.803 0.031 0.000 0.866 182 Q CB -0.069 28.684 28.738 0.026 0.000 0.915 182 Q HN 0.633 nan 8.270 nan 0.000 0.440 183 E N -0.957 119.259 120.200 0.025 0.000 2.403 183 E HA 0.066 4.416 4.350 0.001 0.000 0.187 183 E C 0.709 177.323 176.600 0.023 0.000 1.073 183 E CA 0.267 56.680 56.400 0.020 0.000 0.888 183 E CB 0.407 30.117 29.700 0.016 0.000 1.035 183 E HN 0.493 nan 8.360 nan 0.000 0.471 184 G N 1.208 110.028 108.800 0.034 0.000 2.213 184 G HA2 -0.259 3.701 3.960 0.001 0.000 0.226 184 G HA3 -0.259 3.701 3.960 0.001 0.000 0.226 184 G C 0.126 175.060 174.900 0.057 0.000 0.992 184 G CA -0.127 44.997 45.100 0.040 0.000 0.632 184 G HN 0.249 nan 8.290 nan 0.000 0.511 185 L N 2.997 124.254 121.223 0.056 0.000 2.490 185 L HA 0.573 4.914 4.340 0.001 0.000 0.274 185 L C 0.551 177.484 176.870 0.106 0.000 1.201 185 L CA 0.762 55.648 54.840 0.076 0.000 0.869 185 L CB 0.621 42.716 42.059 0.061 0.000 1.123 185 L HN 0.176 nan 8.230 nan 0.000 0.484 186 T N 6.802 121.445 114.554 0.148 0.000 2.799 186 T HA 0.583 4.933 4.350 0.001 0.000 0.286 186 T C -0.066 174.713 174.700 0.132 0.000 0.973 186 T CA -0.108 62.084 62.100 0.152 0.000 1.035 186 T CB 0.476 69.467 68.868 0.204 0.000 0.932 186 T HN 0.427 nan 8.240 nan 0.000 0.469 187 I N 3.677 124.321 120.570 0.123 0.000 2.466 187 I HA 0.364 4.534 4.170 0.001 0.000 0.289 187 I C -0.970 175.238 176.117 0.151 0.000 1.026 187 I CA -1.090 60.283 61.300 0.122 0.000 1.078 187 I CB 1.928 39.988 38.000 0.101 0.000 1.249 187 I HN 0.341 nan 8.210 nan 0.000 0.429 188 L N 9.231 130.547 121.223 0.155 0.000 2.265 188 L HA 0.609 4.949 4.340 0.001 0.000 0.289 188 L C -0.388 176.584 176.870 0.170 0.000 1.033 188 L CA -0.329 54.629 54.840 0.197 0.000 0.814 188 L CB 1.293 43.460 42.059 0.180 0.000 1.203 188 L HN 0.429 nan 8.230 nan 0.000 0.423 189 V N 2.426 122.432 119.914 0.154 0.000 2.769 189 V HA 0.917 5.037 4.120 0.001 0.000 0.312 189 V C -0.043 176.104 176.094 0.089 0.000 1.058 189 V CA -0.103 62.260 62.300 0.104 0.000 0.952 189 V CB 1.561 33.419 31.823 0.059 0.000 1.019 189 V HN 0.940 nan 8.190 nan 0.000 0.445 190 S N 2.464 118.212 115.700 0.079 0.000 2.509 190 S HA 0.845 5.315 4.470 0.001 0.000 0.297 190 S C -0.281 174.340 174.600 0.034 0.000 1.118 190 S CA -0.198 58.038 58.200 0.060 0.000 1.074 190 S CB 1.399 64.653 63.200 0.089 0.000 1.038 190 S HN 1.780 nan 8.310 nan 0.000 0.498 191 S N 0.439 116.143 115.700 0.007 0.000 2.537 191 S HA 0.401 4.872 4.470 0.001 0.000 0.271 191 S C -0.320 174.270 174.600 -0.016 0.000 1.148 191 S CA -0.703 57.482 58.200 -0.024 0.000 0.868 191 S CB 0.897 64.045 63.200 -0.087 0.000 1.115 191 S HN 1.031 nan 8.310 nan 0.000 0.461 192 H N 2.200 121.223 119.070 -0.079 0.000 2.652 192 H HA 0.297 4.854 4.556 0.000 0.000 0.274 192 H C 0.041 175.299 175.328 -0.116 0.000 1.021 192 H CA -0.368 55.610 56.048 -0.116 0.000 1.187 192 H CB -0.205 29.499 29.762 -0.097 0.000 1.505 192 H HN 0.391 nan 8.280 nan 0.000 0.530 193 N N 1.842 120.301 118.700 -0.402 0.000 2.602 193 N HA 0.090 4.831 4.740 0.001 0.000 0.238 193 N C 0.824 176.227 175.510 -0.178 0.000 1.084 193 N CA -0.179 52.699 53.050 -0.288 0.000 0.952 193 N CB 0.443 38.760 38.487 -0.283 0.000 1.244 193 N HN 0.302 nan 8.380 nan 0.000 0.512 194 M N 2.105 121.613 119.600 -0.152 0.000 2.349 194 M HA -0.043 4.438 4.480 0.001 0.000 0.266 194 M C 1.470 177.694 176.300 -0.127 0.000 1.076 194 M CA 0.853 56.067 55.300 -0.143 0.000 1.126 194 M CB 0.123 32.633 32.600 -0.150 0.000 1.392 194 M HN 0.442 nan 8.290 nan 0.000 0.440 195 L N 0.197 121.364 121.223 -0.093 0.000 2.056 195 L HA -0.190 4.150 4.340 0.001 0.000 0.207 195 L C 2.502 179.307 176.870 -0.109 0.000 1.078 195 L CA 1.447 56.243 54.840 -0.073 0.000 0.749 195 L CB -0.657 41.403 42.059 0.001 0.000 0.901 195 L HN 0.398 nan 8.230 nan 0.000 0.433 196 E N 0.696 120.860 120.200 -0.060 0.000 2.427 196 E HA -0.121 4.229 4.350 0.001 0.000 0.196 196 E C 2.047 178.573 176.600 -0.124 0.000 1.028 196 E CA 0.926 57.334 56.400 0.013 0.000 0.864 196 E CB 0.205 29.926 29.700 0.035 0.000 0.813 196 E HN 0.421 nan 8.360 nan 0.000 0.514 197 V N 0.356 120.156 119.914 -0.191 0.000 2.407 197 V HA -0.278 3.843 4.120 0.001 0.000 0.248 197 V C 2.187 178.118 176.094 -0.270 0.000 1.055 197 V CA 2.065 64.249 62.300 -0.194 0.000 1.049 197 V CB -1.077 30.638 31.823 -0.179 0.000 0.662 197 V HN 0.426 nan 8.190 nan 0.000 0.455 198 E N 0.557 120.474 120.200 -0.472 0.000 2.267 198 E HA -0.199 4.151 4.350 0.001 0.000 0.197 198 E C 1.521 177.826 176.600 -0.492 0.000 0.998 198 E CA 1.631 57.698 56.400 -0.556 0.000 0.830 198 E CB -0.541 28.738 29.700 -0.702 0.000 0.751 198 E HN 0.635 nan 8.360 nan 0.000 0.491 199 F N -0.003 119.928 119.950 -0.032 0.000 2.660 199 F HA 0.283 4.810 4.527 0.000 0.000 0.302 199 F C 1.153 176.939 175.800 -0.023 0.000 1.103 199 F CA -0.231 57.754 58.000 -0.025 0.000 1.340 199 F CB 0.382 39.368 39.000 -0.024 0.000 1.048 199 F HN 0.075 nan 8.300 nan 0.000 0.551 200 L N -1.760 119.495 121.223 0.054 0.000 2.688 200 L HA 0.401 4.742 4.340 0.001 0.000 0.216 200 L C 0.244 177.116 176.870 0.003 0.000 1.036 200 L CA 0.655 55.515 54.840 0.034 0.000 0.906 200 L CB 0.355 42.424 42.059 0.016 0.000 1.501 200 L HN -0.100 nan 8.230 nan 0.000 0.489 201 C N 1.346 120.619 119.300 -0.045 0.000 2.365 201 C HA 0.367 4.827 4.460 0.001 0.000 0.351 201 C C 1.386 176.345 174.990 -0.052 0.000 1.240 201 C CA -0.765 58.218 59.018 -0.059 0.000 2.062 201 C CB 1.008 28.668 27.740 -0.134 0.000 2.387 201 C HN 0.468 nan 8.230 nan 0.000 0.537 202 D N 0.620 121.009 120.400 -0.019 0.000 2.162 202 D HA 0.029 4.669 4.640 0.001 0.000 0.205 202 D C 0.699 176.978 176.300 -0.034 0.000 0.964 202 D CA 1.080 55.079 54.000 -0.003 0.000 0.847 202 D CB 0.337 41.163 40.800 0.044 0.000 0.988 202 D HN 0.578 nan 8.370 nan 0.000 0.480 203 R N -0.040 120.416 120.500 -0.073 0.000 2.808 203 R HA 0.676 5.016 4.340 0.001 0.000 0.272 203 R C -0.504 175.415 176.300 -0.636 0.000 0.995 203 R CA -0.672 55.323 56.100 -0.175 0.000 0.917 203 R CB 2.805 33.145 30.300 0.067 0.000 1.217 203 R HN -0.008 nan 8.270 nan 0.000 0.471 204 I N -2.157 117.999 120.570 -0.689 0.000 2.994 204 I HA 0.858 5.028 4.170 0.001 0.000 0.306 204 I C -1.315 174.423 176.117 -0.633 0.000 1.195 204 I CA -1.120 59.643 61.300 -0.895 0.000 1.001 204 I CB 2.615 40.348 38.000 -0.445 0.000 1.244 204 I HN 0.631 nan 8.210 nan 0.000 0.437 205 A N 5.673 128.165 122.820 -0.548 0.000 2.319 205 A HA 0.736 5.057 4.320 0.001 0.000 0.310 205 A C -0.806 176.703 177.584 -0.124 0.000 1.152 205 A CA -0.587 51.346 52.037 -0.173 0.000 0.783 205 A CB 0.999 19.920 19.000 -0.132 0.000 1.184 205 A HN 0.738 nan 8.150 nan 0.000 0.474 206 L N 3.341 124.555 121.223 -0.016 0.000 2.319 206 L HA 0.454 4.795 4.340 0.001 0.000 0.280 206 L C -0.168 176.797 176.870 0.158 0.000 1.099 206 L CA 0.003 54.907 54.840 0.107 0.000 0.828 206 L CB 0.897 43.056 42.059 0.167 0.000 1.150 206 L HN 0.704 nan 8.230 nan 0.000 0.442 207 I N 3.521 124.225 120.570 0.223 0.000 2.509 207 I HA 0.392 4.562 4.170 0.001 0.000 0.293 207 I C -0.988 175.341 176.117 0.353 0.000 1.020 207 I CA -0.375 61.048 61.300 0.205 0.000 1.088 207 I CB 1.535 39.593 38.000 0.096 0.000 1.267 207 I HN 0.636 nan 8.210 nan 0.000 0.430 208 H N 7.652 126.826 119.070 0.172 0.000 2.934 208 H HA 0.271 4.828 4.556 0.000 0.000 0.340 208 H C -0.548 174.835 175.328 0.092 0.000 1.008 208 H CA -0.415 55.747 56.048 0.190 0.000 1.317 208 H CB 1.138 30.980 29.762 0.134 0.000 1.670 208 H HN 0.801 nan 8.280 nan 0.000 0.516 209 N N 3.309 121.812 118.700 -0.328 0.000 2.696 209 N HA -0.193 4.547 4.740 0.001 0.000 0.249 209 N C 1.009 176.469 175.510 -0.082 0.000 1.090 209 N CA 1.639 54.537 53.050 -0.253 0.000 0.716 209 N CB -1.495 36.789 38.487 -0.339 0.000 1.020 209 N HN 1.041 nan 8.380 nan 0.000 0.548 210 G N -1.954 106.835 108.800 -0.019 0.000 2.136 210 G HA2 -0.281 3.679 3.960 0.001 0.000 0.242 210 G HA3 -0.281 3.679 3.960 0.001 0.000 0.242 210 G C 0.113 175.040 174.900 0.045 0.000 0.989 210 G CA 1.002 46.114 45.100 0.020 0.000 0.682 210 G HN 1.250 nan 8.290 nan 0.000 0.522 211 T N -1.679 112.912 114.554 0.061 0.000 2.876 211 T HA 0.721 5.071 4.350 0.001 0.000 0.289 211 T C -0.136 174.623 174.700 0.100 0.000 1.014 211 T CA -1.148 60.999 62.100 0.078 0.000 0.986 211 T CB 2.284 71.193 68.868 0.068 0.000 1.021 211 T HN 0.338 nan 8.240 nan 0.000 0.458 212 I N 4.698 125.327 120.570 0.099 0.000 2.337 212 I HA 0.150 4.321 4.170 0.001 0.000 0.291 212 I C 1.570 177.727 176.117 0.066 0.000 1.046 212 I CA -0.696 60.662 61.300 0.097 0.000 1.324 212 I CB 0.880 38.959 38.000 0.133 0.000 1.409 212 I HN 0.797 nan 8.210 nan 0.000 0.494 213 V N 2.400 122.336 119.914 0.035 0.000 3.644 213 V HA 0.413 4.533 4.120 0.001 0.000 0.267 213 V C 0.572 176.646 176.094 -0.034 0.000 1.277 213 V CA 0.599 62.880 62.300 -0.030 0.000 1.096 213 V CB 0.176 31.913 31.823 -0.142 0.000 0.828 213 V HN 0.745 nan 8.190 nan 0.000 0.446 214 E N 0.267 120.471 120.200 0.007 0.000 2.403 214 E HA 0.511 4.861 4.350 0.001 0.000 0.280 214 E C -1.262 175.370 176.600 0.054 0.000 1.101 214 E CA 0.498 56.921 56.400 0.037 0.000 0.856 214 E CB 2.332 32.044 29.700 0.019 0.000 1.303 214 E HN 0.527 nan 8.360 nan 0.000 0.441 215 T N -1.856 112.744 114.554 0.076 0.000 2.853 215 T HA 0.891 5.242 4.350 0.001 0.000 0.311 215 T C 0.086 174.827 174.700 0.069 0.000 1.307 215 T CA -0.124 62.020 62.100 0.074 0.000 1.019 215 T CB 2.211 71.173 68.868 0.158 0.000 1.264 215 T HN 0.847 nan 8.240 nan 0.000 0.497 216 G N 0.686 109.510 108.800 0.041 0.000 2.356 216 G HA2 0.478 4.439 3.960 0.001 0.000 0.300 216 G HA3 0.478 4.439 3.960 0.001 0.000 0.300 216 G C -0.344 174.553 174.900 -0.006 0.000 1.331 216 G CA -0.105 45.019 45.100 0.039 0.000 0.905 216 G HN 1.599 nan 8.290 nan 0.000 0.587 217 T N -1.442 113.115 114.554 0.005 0.000 2.856 217 T HA 0.400 4.750 4.350 0.001 0.000 0.306 217 T C 1.685 176.363 174.700 -0.037 0.000 1.062 217 T CA 0.387 62.476 62.100 -0.019 0.000 1.083 217 T CB 1.418 70.286 68.868 -0.000 0.000 0.984 217 T HN 1.114 nan 8.240 nan 0.000 0.542 218 V N 1.353 121.231 119.914 -0.061 0.000 2.332 218 V HA -0.116 4.005 4.120 0.001 0.000 0.248 218 V C 2.882 178.950 176.094 -0.042 0.000 1.055 218 V CA 2.339 64.596 62.300 -0.072 0.000 1.038 218 V CB -1.046 30.712 31.823 -0.109 0.000 0.651 218 V HN 0.995 nan 8.190 nan 0.000 0.450 219 E N 0.413 120.594 120.200 -0.031 0.000 2.077 219 E HA -0.209 4.141 4.350 0.001 0.000 0.193 219 E C 2.148 178.740 176.600 -0.014 0.000 0.989 219 E CA 1.558 57.946 56.400 -0.019 0.000 0.800 219 E CB -0.246 29.448 29.700 -0.011 0.000 0.746 219 E HN 0.653 nan 8.360 nan 0.000 0.452 220 E N -0.242 119.951 120.200 -0.012 0.000 2.058 220 E HA -0.189 4.161 4.350 0.001 0.000 0.194 220 E C 2.182 178.772 176.600 -0.017 0.000 0.997 220 E CA 1.283 57.674 56.400 -0.016 0.000 0.801 220 E CB -0.157 29.540 29.700 -0.005 0.000 0.746 220 E HN 0.270 nan 8.360 nan 0.000 0.450 221 L N 0.615 121.851 121.223 0.022 0.000 2.017 221 L HA -0.215 4.125 4.340 0.001 0.000 0.208 221 L C 2.399 179.340 176.870 0.118 0.000 1.073 221 L CA 1.316 56.218 54.840 0.102 0.000 0.745 221 L CB -0.283 41.838 42.059 0.104 0.000 0.894 221 L HN 0.041 nan 8.230 nan 0.000 0.432 222 K N -0.052 120.380 120.400 0.053 0.000 2.063 222 K HA -0.208 4.113 4.320 0.001 0.000 0.208 222 K C 1.996 178.605 176.600 0.014 0.000 1.048 222 K CA 1.651 57.963 56.287 0.041 0.000 0.928 222 K CB -0.102 32.402 32.500 0.006 0.000 0.713 222 K HN 0.382 nan 8.250 nan 0.000 0.442 223 E N 0.159 120.347 120.200 -0.019 0.000 2.072 223 E HA -0.166 4.184 4.350 0.001 0.000 0.190 223 E C 2.178 178.715 176.600 -0.104 0.000 0.982 223 E CA 0.607 56.980 56.400 -0.045 0.000 0.803 223 E CB -0.035 29.640 29.700 -0.042 0.000 0.755 223 E HN 0.213 nan 8.360 nan 0.000 0.453 224 R N 0.319 120.713 120.500 -0.176 0.000 2.083 224 R HA -0.164 4.176 4.340 0.001 0.000 0.237 224 R C 1.114 177.065 176.300 -0.582 0.000 1.137 224 R CA 1.473 57.327 56.100 -0.410 0.000 0.951 224 R CB -0.045 29.923 30.300 -0.554 0.000 0.851 224 R HN 0.200 nan 8.270 nan 0.000 0.434 225 Y N 0.149 120.437 120.300 -0.019 0.000 2.524 225 Y HA 0.247 4.797 4.550 0.001 0.000 0.266 225 Y C -0.037 175.853 175.900 -0.017 0.000 1.180 225 Y CA -0.362 57.726 58.100 -0.021 0.000 1.244 225 Y CB 0.466 38.910 38.460 -0.026 0.000 1.125 225 Y HN -0.068 nan 8.280 nan 0.000 0.524 226 K N 0.169 120.591 120.400 0.036 0.000 3.156 226 K HA -0.174 4.146 4.320 0.001 0.000 0.266 226 K C -0.414 176.215 176.600 0.048 0.000 0.966 226 K CA 0.851 57.155 56.287 0.028 0.000 0.719 226 K CB -1.446 31.064 32.500 0.017 0.000 1.333 226 K HN 0.371 nan 8.250 nan 0.000 0.468 227 A N 0.146 123.001 122.820 0.059 0.000 2.365 227 A HA 0.513 4.833 4.320 0.001 0.000 0.318 227 A C 0.550 178.152 177.584 0.030 0.000 1.091 227 A CA -0.699 51.369 52.037 0.053 0.000 0.763 227 A CB 1.184 20.230 19.000 0.078 0.000 1.248 227 A HN 0.309 nan 8.150 nan 0.000 0.442 228 Q N 0.086 119.898 119.800 0.020 0.000 2.408 228 Q HA 0.079 4.420 4.340 0.001 0.000 0.205 228 Q C -0.113 175.886 176.000 -0.002 0.000 0.919 228 Q CA 0.796 56.606 55.803 0.013 0.000 0.932 228 Q CB 0.156 28.905 28.738 0.019 0.000 1.058 228 Q HN 0.893 nan 8.270 nan 0.000 0.517 229 N N -2.933 115.763 118.700 -0.008 0.000 2.825 229 N HA 0.148 4.889 4.740 0.001 0.000 0.253 229 N C -0.084 175.406 175.510 -0.032 0.000 1.426 229 N CA -0.622 52.405 53.050 -0.039 0.000 0.851 229 N CB 0.327 38.794 38.487 -0.034 0.000 1.470 229 N HN -0.287 nan 8.380 nan 0.000 0.517 230 I N -0.058 120.474 120.570 -0.062 0.000 2.546 230 I HA -0.065 4.105 4.170 0.001 0.000 0.255 230 I C 1.931 178.046 176.117 -0.003 0.000 1.163 230 I CA 1.189 62.463 61.300 -0.043 0.000 1.457 230 I CB -0.948 36.999 38.000 -0.089 0.000 1.092 230 I HN 0.833 nan 8.210 nan 0.000 0.434 231 E N 1.171 121.362 120.200 -0.015 0.000 2.106 231 E HA -0.208 4.142 4.350 0.001 0.000 0.192 231 E C 1.921 178.549 176.600 0.046 0.000 0.984 231 E CA 1.016 57.424 56.400 0.013 0.000 0.806 231 E CB 0.202 29.894 29.700 -0.013 0.000 0.750 231 E HN 0.491 nan 8.360 nan 0.000 0.458 232 E N -0.122 120.090 120.200 0.020 0.000 2.072 232 E HA -0.162 4.189 4.350 0.001 0.000 0.191 232 E C 2.215 178.811 176.600 -0.006 0.000 0.985 232 E CA 1.219 57.628 56.400 0.014 0.000 0.801 232 E CB 0.078 29.787 29.700 0.015 0.000 0.750 232 E HN 0.132 nan 8.360 nan 0.000 0.452 233 V N 1.304 121.215 119.914 -0.004 0.000 2.255 233 V HA -0.282 3.838 4.120 0.001 0.000 0.247 233 V C 2.051 178.048 176.094 -0.162 0.000 1.051 233 V CA 2.003 64.251 62.300 -0.086 0.000 1.018 233 V CB -0.566 31.244 31.823 -0.022 0.000 0.641 233 V HN 0.227 nan 8.190 nan 0.000 0.445 234 F N 0.976 120.825 119.950 -0.170 0.000 2.065 234 F HA -0.231 4.296 4.527 0.001 0.000 0.298 234 F C 2.493 178.182 175.800 -0.185 0.000 1.112 234 F CA 2.334 60.231 58.000 -0.170 0.000 1.212 234 F CB -0.235 38.697 39.000 -0.114 0.000 0.975 234 F HN 0.215 nan 8.300 nan 0.000 0.476 235 E N -0.301 119.908 120.200 0.015 0.000 2.051 235 E HA -0.289 4.062 4.350 0.001 0.000 0.192 235 E C 2.125 178.627 176.600 -0.163 0.000 0.991 235 E CA 1.482 57.847 56.400 -0.057 0.000 0.799 235 E CB -0.327 29.380 29.700 0.011 0.000 0.748 235 E HN 0.535 nan 8.360 nan 0.000 0.449 236 E N 0.415 120.514 120.200 -0.167 0.000 2.085 236 E HA -0.190 4.160 4.350 0.001 0.000 0.194 236 E C 2.004 178.426 176.600 -0.296 0.000 0.994 236 E CA 1.265 57.549 56.400 -0.193 0.000 0.801 236 E CB 0.174 29.765 29.700 -0.183 0.000 0.743 236 E HN 0.027 nan 8.360 nan 0.000 0.453 237 V N 0.154 119.802 119.914 -0.445 0.000 2.407 237 V HA -0.154 3.966 4.120 0.001 0.000 0.245 237 V C 2.212 178.052 176.094 -0.424 0.000 1.041 237 V CA 1.507 63.517 62.300 -0.484 0.000 1.040 237 V CB 0.341 31.817 31.823 -0.579 0.000 0.671 237 V HN 0.467 nan 8.190 nan 0.000 0.455 238 V N -2.657 116.929 119.914 -0.546 0.000 3.647 238 V HA 0.411 4.531 4.120 0.001 0.000 0.279 238 V C 0.353 176.236 176.094 -0.351 0.000 1.314 238 V CA 0.547 62.518 62.300 -0.549 0.000 1.125 238 V CB 0.124 31.352 31.823 -0.992 0.000 0.907 238 V HN 0.413 nan 8.190 nan 0.000 0.434 239 K N 0.000 120.251 120.400 -0.249 0.000 2.780 239 K HA 0.000 4.320 4.320 0.001 0.000 0.191 239 K CA 0.000 56.200 56.287 -0.145 0.000 0.838 239 K CB 0.000 32.437 32.500 -0.105 0.000 1.064 239 K HN 0.000 nan 8.250 nan 0.000 0.543