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 2zz1_1_A DATA FIRST_RESID 11 DATA SEQUENCE VMNRLILAMD LMNRDDALRV TGEVREYIDT VKIGYPLVLS EGMDIIAEFR DATA SEQUENCE KRFGCRIIAD FKVADIPETN EKICRATFKA GADAIIVHGF PGADSVRACL DATA SEQUENCE NVAEEMGREV FLLTEMSHPG AEMFIQGAAD EIARMGVDLG VKNYVGPSTR DATA SEQUENCE PERLSRLREI IGQDSFLISP GVGAQGGDPG ETLRFADAII VGRSIYLADN DATA SEQUENCE PAAAAAGIIE SIKDL 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 11 V HA 0.000 nan 4.120 nan 0.000 0.244 11 V C 0.000 176.158 176.094 0.107 0.000 1.182 11 V CA 0.000 62.383 62.300 0.138 0.000 1.235 11 V CB 0.000 31.944 31.823 0.202 0.000 1.184 12 M N 4.864 124.513 119.600 0.081 0.000 2.284 12 M HA 0.303 4.787 4.480 0.008 0.000 0.351 12 M C 1.022 177.371 176.300 0.082 0.000 1.443 12 M CA 1.175 56.516 55.300 0.070 0.000 1.031 12 M CB -0.316 32.317 32.600 0.056 0.000 1.893 12 M HN 1.043 nan 8.290 nan 0.000 0.456 13 N N 3.498 122.244 118.700 0.077 0.000 2.778 13 N HA -0.235 4.509 4.740 0.008 0.000 0.249 13 N C -0.461 175.092 175.510 0.072 0.000 1.069 13 N CA 1.465 54.560 53.050 0.076 0.000 0.831 13 N CB -0.978 37.566 38.487 0.096 0.000 1.142 13 N HN 0.931 nan 8.380 nan 0.000 0.573 14 R N -2.484 118.069 120.500 0.087 0.000 3.770 14 R HA -0.208 4.137 4.340 0.008 0.000 0.305 14 R C -0.490 175.852 176.300 0.070 0.000 1.184 14 R CA 1.097 57.252 56.100 0.091 0.000 0.823 14 R CB -1.626 28.714 30.300 0.067 0.000 1.285 14 R HN 0.291 nan 8.270 nan 0.000 0.499 15 L N 0.921 122.188 121.223 0.073 0.000 2.376 15 L HA 0.568 4.912 4.340 0.008 0.000 0.275 15 L C -0.608 176.298 176.870 0.060 0.000 0.987 15 L CA -0.613 54.260 54.840 0.055 0.000 0.828 15 L CB 1.607 43.696 42.059 0.049 0.000 1.249 15 L HN 0.095 nan 8.230 nan 0.000 0.409 16 I N 5.361 125.957 120.570 0.044 0.000 2.378 16 I HA 0.328 4.503 4.170 0.008 0.000 0.291 16 I C -0.717 175.417 176.117 0.028 0.000 0.992 16 I CA -0.900 60.421 61.300 0.035 0.000 1.154 16 I CB 1.865 39.873 38.000 0.014 0.000 1.315 16 I HN 0.485 nan 8.210 nan 0.000 0.448 17 L N 6.964 128.209 121.223 0.036 0.000 2.319 17 L HA 0.528 4.873 4.340 0.008 0.000 0.280 17 L C 0.278 177.179 176.870 0.051 0.000 1.099 17 L CA 0.121 54.993 54.840 0.054 0.000 0.828 17 L CB 0.971 43.066 42.059 0.059 0.000 1.150 17 L HN 0.693 nan 8.230 nan 0.000 0.442 18 A N 6.264 129.134 122.820 0.082 0.000 2.415 18 A HA 0.446 4.770 4.320 0.008 0.000 0.309 18 A C -0.023 177.643 177.584 0.136 0.000 1.356 18 A CA -0.494 51.593 52.037 0.083 0.000 0.998 18 A CB -0.333 18.726 19.000 0.100 0.000 1.145 18 A HN 0.757 nan 8.150 nan 0.000 0.545 19 M N 3.186 122.795 119.600 0.016 0.000 2.664 19 M HA 0.264 4.749 4.480 0.008 0.000 0.332 19 M C -0.767 175.414 176.300 -0.197 0.000 1.354 19 M CA -0.736 54.519 55.300 -0.075 0.000 1.399 19 M CB -0.366 32.217 32.600 -0.028 0.000 1.224 19 M HN 0.493 nan 8.290 nan 0.000 0.479 20 D N 3.669 123.843 120.400 -0.377 0.000 2.462 20 D HA 0.191 4.835 4.640 0.008 0.000 0.221 20 D C 0.068 176.088 176.300 -0.466 0.000 1.173 20 D CA 0.141 53.962 54.000 -0.300 0.000 0.831 20 D CB 0.140 40.915 40.800 -0.041 0.000 1.001 20 D HN 0.483 nan 8.370 nan 0.000 0.499 21 L N 0.236 121.070 121.223 -0.648 0.000 2.467 21 L HA 0.184 4.529 4.340 0.008 0.000 0.270 21 L C 1.470 178.245 176.870 -0.159 0.000 1.205 21 L CA 0.264 54.889 54.840 -0.359 0.000 0.828 21 L CB 0.649 42.546 42.059 -0.270 0.000 1.101 21 L HN -0.203 nan 8.230 nan 0.000 0.479 22 M N 2.115 121.666 119.600 -0.082 0.000 2.589 22 M HA 0.177 4.661 4.480 0.008 0.000 0.344 22 M C -0.774 175.521 176.300 -0.009 0.000 1.168 22 M CA -0.173 55.105 55.300 -0.037 0.000 0.956 22 M CB -0.055 32.533 32.600 -0.021 0.000 1.370 22 M HN 0.705 nan 8.290 nan 0.000 0.518 23 N N -1.347 117.353 118.700 -0.000 0.000 2.264 23 N HA 0.308 5.053 4.740 0.008 0.000 0.288 23 N C 0.029 175.568 175.510 0.049 0.000 1.094 23 N CA -0.976 52.087 53.050 0.023 0.000 0.817 23 N CB 1.219 39.719 38.487 0.022 0.000 1.604 23 N HN -0.028 nan 8.380 nan 0.000 0.473 24 R N 0.729 121.269 120.500 0.068 0.000 2.105 24 R HA -0.146 4.199 4.340 0.008 0.000 0.239 24 R C 0.106 176.475 176.300 0.115 0.000 1.135 24 R CA 1.840 58.009 56.100 0.115 0.000 0.967 24 R CB -0.231 30.130 30.300 0.102 0.000 0.861 24 R HN 0.681 nan 8.270 nan 0.000 0.442 25 D N 0.545 120.989 120.400 0.074 0.000 2.117 25 D HA -0.135 4.510 4.640 0.008 0.000 0.198 25 D C 1.404 177.744 176.300 0.067 0.000 0.982 25 D CA 1.181 55.220 54.000 0.064 0.000 0.828 25 D CB -0.308 40.519 40.800 0.044 0.000 0.967 25 D HN 0.282 nan 8.370 nan 0.000 0.464 26 D N 0.591 121.026 120.400 0.059 0.000 2.117 26 D HA -0.062 4.582 4.640 0.008 0.000 0.198 26 D C 2.026 178.367 176.300 0.067 0.000 0.982 26 D CA 1.071 55.102 54.000 0.053 0.000 0.828 26 D CB -0.235 40.587 40.800 0.036 0.000 0.967 26 D HN 0.118 nan 8.370 nan 0.000 0.464 27 A N 0.808 123.686 122.820 0.095 0.000 1.902 27 A HA -0.106 4.219 4.320 0.008 0.000 0.217 27 A C 2.397 180.112 177.584 0.218 0.000 1.181 27 A CA 0.854 52.994 52.037 0.171 0.000 0.623 27 A CB -0.764 18.381 19.000 0.241 0.000 0.818 27 A HN 0.182 nan 8.150 nan 0.000 0.443 28 L N -1.078 120.257 121.223 0.186 0.000 2.046 28 L HA -0.172 4.173 4.340 0.008 0.000 0.208 28 L C 2.796 179.726 176.870 0.099 0.000 1.077 28 L CA 1.687 56.602 54.840 0.124 0.000 0.747 28 L CB -0.471 41.649 42.059 0.101 0.000 0.896 28 L HN 0.480 nan 8.230 nan 0.000 0.432 29 R N 0.120 120.664 120.500 0.074 0.000 2.070 29 R HA -0.157 4.188 4.340 0.008 0.000 0.233 29 R C 2.219 178.535 176.300 0.025 0.000 1.137 29 R CA 1.896 58.027 56.100 0.052 0.000 0.945 29 R CB -0.289 30.040 30.300 0.049 0.000 0.845 29 R HN 0.132 nan 8.270 nan 0.000 0.430 30 V N 0.639 120.570 119.914 0.028 0.000 2.295 30 V HA -0.224 3.901 4.120 0.008 0.000 0.246 30 V C 2.305 178.369 176.094 -0.051 0.000 1.049 30 V CA 2.332 64.646 62.300 0.024 0.000 1.024 30 V CB -0.623 31.242 31.823 0.071 0.000 0.648 30 V HN 0.509 nan 8.190 nan 0.000 0.447 31 T N 0.402 114.869 114.554 -0.144 0.000 2.720 31 T HA -0.137 4.217 4.350 0.008 0.000 0.268 31 T C 1.916 176.252 174.700 -0.608 0.000 1.037 31 T CA 1.570 63.414 62.100 -0.427 0.000 1.144 31 T CB -0.687 67.757 68.868 -0.707 0.000 0.864 31 T HN 0.624 nan 8.240 nan 0.000 0.444 32 G N 1.167 109.720 108.800 -0.411 0.000 2.422 32 G HA2 -0.194 3.770 3.960 0.008 0.000 0.218 32 G HA3 -0.194 3.770 3.960 0.008 0.000 0.218 32 G C 1.444 176.313 174.900 -0.051 0.000 1.146 32 G CA 0.636 45.682 45.100 -0.089 0.000 0.769 32 G HN 0.517 nan 8.290 nan 0.000 0.547 33 E N -0.268 119.914 120.200 -0.031 0.000 2.150 33 E HA -0.049 4.305 4.350 0.008 0.000 0.193 33 E C 2.493 179.124 176.600 0.051 0.000 0.985 33 E CA 1.182 57.594 56.400 0.020 0.000 0.814 33 E CB 0.047 29.770 29.700 0.039 0.000 0.752 33 E HN 0.500 nan 8.360 nan 0.000 0.466 34 V N -1.399 118.530 119.914 0.026 0.000 3.578 34 V HA 0.232 4.357 4.120 0.008 0.000 0.290 34 V C 1.762 177.889 176.094 0.057 0.000 1.376 34 V CA -0.022 62.360 62.300 0.137 0.000 1.083 34 V CB 0.404 32.298 31.823 0.119 0.000 0.911 34 V HN -0.035 nan 8.190 nan 0.000 0.433 35 R N 3.059 123.513 120.500 -0.076 0.000 2.159 35 R HA -0.180 4.165 4.340 0.008 0.000 0.237 35 R C 2.093 178.331 176.300 -0.103 0.000 1.131 35 R CA 2.220 58.259 56.100 -0.101 0.000 0.982 35 R CB -0.716 29.527 30.300 -0.094 0.000 0.868 35 R HN 0.851 nan 8.270 nan 0.000 0.453 36 E N -1.342 118.725 120.200 -0.222 0.000 2.338 36 E HA -0.210 4.145 4.350 0.008 0.000 0.197 36 E C 0.897 177.244 176.600 -0.421 0.000 1.007 36 E CA 1.129 57.309 56.400 -0.367 0.000 0.849 36 E CB -0.255 29.127 29.700 -0.530 0.000 0.774 36 E HN 0.595 nan 8.360 nan 0.000 0.506 37 Y N 0.550 120.847 120.300 -0.005 0.000 2.524 37 Y HA 0.361 4.915 4.550 0.007 0.000 0.270 37 Y C 0.962 176.864 175.900 0.004 0.000 1.094 37 Y CA -0.284 57.816 58.100 -0.000 0.000 1.276 37 Y CB 0.829 39.287 38.460 -0.003 0.000 1.130 37 Y HN -0.076 nan 8.280 nan 0.000 0.536 38 I N 0.869 121.505 120.570 0.111 0.000 2.533 38 I HA 0.171 4.346 4.170 0.008 0.000 0.290 38 I C -0.660 175.480 176.117 0.040 0.000 1.056 38 I CA -0.616 60.730 61.300 0.077 0.000 1.057 38 I CB 1.964 40.007 38.000 0.072 0.000 1.240 38 I HN 0.044 nan 8.210 nan 0.000 0.423 39 D N 1.739 122.169 120.400 0.050 0.000 2.433 39 D HA 0.069 4.713 4.640 0.008 0.000 0.211 39 D C 0.013 176.351 176.300 0.064 0.000 1.114 39 D CA 0.073 54.104 54.000 0.052 0.000 0.837 39 D CB 0.628 41.456 40.800 0.047 0.000 0.984 39 D HN 0.297 nan 8.370 nan 0.000 0.505 40 T N 0.328 114.920 114.554 0.062 0.000 2.881 40 T HA 0.524 4.878 4.350 0.008 0.000 0.291 40 T C -0.777 173.951 174.700 0.047 0.000 0.990 40 T CA -0.605 61.531 62.100 0.060 0.000 0.976 40 T CB 2.258 71.169 68.868 0.071 0.000 0.970 40 T HN -0.142 nan 8.240 nan 0.000 0.438 41 V N 3.534 123.477 119.914 0.048 0.000 2.448 41 V HA 0.493 4.617 4.120 0.008 0.000 0.295 41 V C 0.071 176.146 176.094 -0.032 0.000 1.025 41 V CA -1.005 61.318 62.300 0.039 0.000 0.859 41 V CB 1.922 33.824 31.823 0.131 0.000 0.988 41 V HN 0.730 nan 8.190 nan 0.000 0.431 42 K N 5.221 125.584 120.400 -0.062 0.000 2.262 42 K HA 0.598 4.922 4.320 0.008 0.000 0.282 42 K C -1.061 175.456 176.600 -0.139 0.000 1.066 42 K CA -0.364 55.848 56.287 -0.126 0.000 0.901 42 K CB 0.657 33.086 32.500 -0.118 0.000 1.089 42 K HN 0.627 nan 8.250 nan 0.000 0.476 43 I N 3.574 124.024 120.570 -0.200 0.000 2.404 43 I HA 0.369 4.543 4.170 0.008 0.000 0.293 43 I C 0.578 176.601 176.117 -0.156 0.000 0.992 43 I CA -0.675 60.499 61.300 -0.210 0.000 1.149 43 I CB 1.959 39.784 38.000 -0.290 0.000 1.315 43 I HN 0.769 nan 8.210 nan 0.000 0.446 44 G N 3.443 112.206 108.800 -0.063 0.000 3.175 44 G HA2 0.321 4.286 3.960 0.008 0.000 0.255 44 G HA3 0.321 4.286 3.960 0.008 0.000 0.255 44 G C 0.069 175.021 174.900 0.087 0.000 1.352 44 G CA -0.272 44.836 45.100 0.013 0.000 1.037 44 G HN 0.585 nan 8.290 nan 0.000 0.556 45 Y N 0.385 120.745 120.300 0.100 0.000 2.293 45 Y HA -0.052 4.502 4.550 0.007 0.000 0.291 45 Y C 0.052 175.925 175.900 -0.045 0.000 1.137 45 Y CA 1.007 59.075 58.100 -0.053 0.000 1.202 45 Y CB -0.565 37.817 38.460 -0.130 0.000 0.990 45 Y HN 0.318 nan 8.280 nan 0.000 0.537 46 P HA -0.237 nan 4.420 nan 0.000 0.215 46 P C 1.578 178.887 177.300 0.014 0.000 1.157 46 P CA 1.361 64.487 63.100 0.043 0.000 0.874 46 P CB 0.010 31.720 31.700 0.016 0.000 0.790 47 L N -1.080 120.140 121.223 -0.004 0.000 2.068 47 L HA -0.040 4.305 4.340 0.008 0.000 0.204 47 L C 2.191 179.062 176.870 0.002 0.000 1.076 47 L CA 1.635 56.456 54.840 -0.031 0.000 0.753 47 L CB -1.138 40.861 42.059 -0.100 0.000 0.910 47 L HN -0.217 nan 8.230 nan 0.000 0.439 48 V N -0.037 119.903 119.914 0.043 0.000 2.343 48 V HA -0.276 3.849 4.120 0.008 0.000 0.247 48 V C 2.497 178.617 176.094 0.043 0.000 1.051 48 V CA 1.892 64.233 62.300 0.068 0.000 1.036 48 V CB -0.512 31.402 31.823 0.151 0.000 0.654 48 V HN 0.415 nan 8.190 nan 0.000 0.451 49 L N -0.664 120.583 121.223 0.041 0.000 2.376 49 L HA -0.058 4.287 4.340 0.008 0.000 0.219 49 L C 2.313 179.175 176.870 -0.013 0.000 1.133 49 L CA 0.946 55.777 54.840 -0.016 0.000 0.816 49 L CB -0.370 41.655 42.059 -0.058 0.000 0.933 49 L HN 0.291 nan 8.230 nan 0.000 0.449 50 S N -1.035 114.665 115.700 0.001 0.000 2.456 50 S HA 0.023 4.498 4.470 0.008 0.000 0.224 50 S C 1.507 176.111 174.600 0.007 0.000 1.035 50 S CA 0.525 58.725 58.200 -0.000 0.000 0.940 50 S CB 0.302 63.502 63.200 0.000 0.000 0.799 50 S HN 0.348 nan 8.310 nan 0.000 0.508 51 E N 0.178 120.386 120.200 0.014 0.000 2.572 51 E HA 0.336 4.691 4.350 0.008 0.000 0.220 51 E C 0.657 177.273 176.600 0.027 0.000 0.945 51 E CA 0.242 56.656 56.400 0.024 0.000 1.070 51 E CB 1.140 30.862 29.700 0.036 0.000 1.090 51 E HN 0.386 nan 8.360 nan 0.000 0.506 52 G N 1.855 110.669 108.800 0.023 0.000 2.675 52 G HA2 -0.207 3.758 3.960 0.008 0.000 0.686 52 G HA3 -0.207 3.758 3.960 0.008 0.000 0.686 52 G C 0.641 175.567 174.900 0.043 0.000 1.215 52 G CA -0.187 44.929 45.100 0.028 0.000 0.777 52 G HN -0.076 nan 8.290 nan 0.000 0.638 53 M N 0.426 120.057 119.600 0.052 0.000 2.346 53 M HA -0.057 4.428 4.480 0.008 0.000 0.263 53 M C 1.811 178.150 176.300 0.065 0.000 1.064 53 M CA 1.741 57.088 55.300 0.077 0.000 1.083 53 M CB -0.851 31.799 32.600 0.085 0.000 1.399 53 M HN 0.616 nan 8.290 nan 0.000 0.435 54 D N 0.296 120.729 120.400 0.055 0.000 2.309 54 D HA -0.086 4.559 4.640 0.008 0.000 0.212 54 D C 1.787 178.131 176.300 0.073 0.000 0.968 54 D CA 0.568 54.602 54.000 0.057 0.000 0.882 54 D CB -0.283 40.546 40.800 0.048 0.000 0.918 54 D HN 0.309 nan 8.370 nan 0.000 0.503 55 I N 0.524 121.136 120.570 0.069 0.000 2.454 55 I HA -0.202 3.972 4.170 0.008 0.000 0.254 55 I C 1.942 178.110 176.117 0.084 0.000 1.156 55 I CA 0.760 62.117 61.300 0.095 0.000 1.433 55 I CB 0.080 38.100 38.000 0.033 0.000 1.082 55 I HN -0.048 nan 8.210 nan 0.000 0.432 56 I N 0.088 120.678 120.570 0.034 0.000 2.142 56 I HA -0.286 3.888 4.170 0.008 0.000 0.240 56 I C 2.555 178.738 176.117 0.110 0.000 1.078 56 I CA 1.397 62.713 61.300 0.026 0.000 1.343 56 I CB -0.610 37.395 38.000 0.009 0.000 1.046 56 I HN 0.242 nan 8.210 nan 0.000 0.405 57 A N -0.005 122.872 122.820 0.095 0.000 1.969 57 A HA -0.233 4.091 4.320 0.008 0.000 0.218 57 A C 2.273 179.917 177.584 0.100 0.000 1.169 57 A CA 1.650 53.739 52.037 0.087 0.000 0.635 57 A CB -0.574 18.463 19.000 0.061 0.000 0.810 57 A HN 0.498 nan 8.150 nan 0.000 0.445 58 E N -1.109 119.169 120.200 0.131 0.000 2.051 58 E HA -0.198 4.157 4.350 0.008 0.000 0.192 58 E C 1.620 178.292 176.600 0.120 0.000 0.991 58 E CA 1.351 57.817 56.400 0.111 0.000 0.799 58 E CB -0.249 29.539 29.700 0.146 0.000 0.748 58 E HN 0.536 nan 8.360 nan 0.000 0.449 59 F N 1.007 120.974 119.950 0.028 0.000 2.102 59 F HA -0.067 4.464 4.527 0.007 0.000 0.298 59 F C 2.604 178.467 175.800 0.104 0.000 1.105 59 F CA 1.279 59.361 58.000 0.136 0.000 1.239 59 F CB -0.342 38.798 39.000 0.234 0.000 0.991 59 F HN -0.047 nan 8.300 nan 0.000 0.474 60 R N 0.177 120.838 120.500 0.270 0.000 2.091 60 R HA -0.212 4.132 4.340 0.008 0.000 0.238 60 R C 2.377 178.715 176.300 0.064 0.000 1.136 60 R CA 1.803 57.998 56.100 0.158 0.000 0.959 60 R CB -0.333 30.034 30.300 0.111 0.000 0.856 60 R HN 0.228 nan 8.270 nan 0.000 0.437 61 K N 0.655 121.060 120.400 0.008 0.000 2.001 61 K HA -0.146 4.179 4.320 0.008 0.000 0.208 61 K C 2.074 178.587 176.600 -0.145 0.000 1.048 61 K CA 1.261 57.518 56.287 -0.051 0.000 0.932 61 K CB -0.007 32.464 32.500 -0.050 0.000 0.715 61 K HN 0.062 nan 8.250 nan 0.000 0.437 62 R N -0.813 119.497 120.500 -0.315 0.000 2.092 62 R HA -0.065 4.279 4.340 0.008 0.000 0.231 62 R C 1.935 177.866 176.300 -0.615 0.000 1.119 62 R CA 1.720 57.454 56.100 -0.610 0.000 0.970 62 R CB -0.082 29.548 30.300 -1.118 0.000 0.864 62 R HN 0.266 nan 8.270 nan 0.000 0.440 63 F N -1.532 118.371 119.950 -0.078 0.000 2.720 63 F HA 0.293 4.823 4.527 0.006 0.000 0.301 63 F C 1.423 177.211 175.800 -0.021 0.000 1.103 63 F CA 0.115 58.075 58.000 -0.066 0.000 1.291 63 F CB 0.772 39.717 39.000 -0.092 0.000 1.086 63 F HN 0.111 nan 8.300 nan 0.000 0.592 64 G N 1.469 110.335 108.800 0.110 0.000 2.225 64 G HA2 -0.338 3.626 3.960 0.008 0.000 0.267 64 G HA3 -0.338 3.626 3.960 0.008 0.000 0.267 64 G C 0.222 175.183 174.900 0.102 0.000 1.024 64 G CA 0.206 45.353 45.100 0.079 0.000 0.784 64 G HN 0.524 nan 8.290 nan 0.000 0.507 65 C N -1.241 118.151 119.300 0.154 0.000 2.335 65 C HA 0.936 5.401 4.460 0.008 0.000 0.363 65 C C 0.840 175.898 174.990 0.114 0.000 1.198 65 C CA -2.077 57.023 59.018 0.136 0.000 2.279 65 C CB 1.510 29.354 27.740 0.172 0.000 2.334 65 C HN 0.476 nan 8.230 nan 0.000 0.559 66 R N 1.261 121.811 120.500 0.084 0.000 2.531 66 R HA 0.544 4.888 4.340 0.008 0.000 0.273 66 R C -0.440 175.898 176.300 0.065 0.000 1.070 66 R CA -0.407 55.733 56.100 0.066 0.000 1.112 66 R CB 0.691 31.023 30.300 0.052 0.000 1.049 66 R HN 0.696 nan 8.270 nan 0.000 0.508 67 I N 4.417 125.012 120.570 0.043 0.000 2.418 67 I HA 0.356 4.531 4.170 0.008 0.000 0.287 67 I C 0.279 176.361 176.117 -0.058 0.000 1.008 67 I CA -0.711 60.588 61.300 -0.001 0.000 1.104 67 I CB 1.481 39.484 38.000 0.004 0.000 1.264 67 I HN 0.405 nan 8.210 nan 0.000 0.438 68 I N 5.178 125.672 120.570 -0.127 0.000 2.315 68 I HA 0.376 4.551 4.170 0.008 0.000 0.291 68 I C 0.689 176.612 176.117 -0.324 0.000 1.006 68 I CA -0.560 60.608 61.300 -0.221 0.000 1.265 68 I CB 1.623 39.423 38.000 -0.332 0.000 1.387 68 I HN 0.620 nan 8.210 nan 0.000 0.475 69 A N 4.741 127.290 122.820 -0.450 0.000 2.343 69 A HA 0.164 4.488 4.320 0.008 0.000 0.305 69 A C -0.054 177.045 177.584 -0.807 0.000 1.308 69 A CA -0.328 51.179 52.037 -0.882 0.000 0.949 69 A CB -0.062 18.119 19.000 -1.364 0.000 1.148 69 A HN 0.689 nan 8.150 nan 0.000 0.545 70 D N 2.995 123.070 120.400 -0.541 0.000 2.558 70 D HA 0.211 4.856 4.640 0.008 0.000 0.221 70 D C -0.001 176.233 176.300 -0.112 0.000 1.143 70 D CA -0.008 53.822 54.000 -0.283 0.000 1.010 70 D CB -0.610 40.086 40.800 -0.173 0.000 1.068 70 D HN 0.539 nan 8.370 nan 0.000 0.511 71 F N 1.272 120.993 119.950 -0.382 0.000 2.678 71 F HA 0.155 4.686 4.527 0.007 0.000 0.305 71 F C 1.168 176.919 175.800 -0.082 0.000 1.090 71 F CA -0.762 56.937 58.000 -0.501 0.000 1.272 71 F CB 0.322 39.048 39.000 -0.456 0.000 1.060 71 F HN 0.038 nan 8.300 nan 0.000 0.576 72 K N 1.574 122.024 120.400 0.084 0.000 3.156 72 K HA -0.180 4.144 4.320 0.008 0.000 0.266 72 K C -0.368 176.347 176.600 0.192 0.000 0.966 72 K CA -0.171 56.149 56.287 0.055 0.000 0.719 72 K CB -1.585 30.983 32.500 0.114 0.000 1.333 72 K HN 0.024 nan 8.250 nan 0.000 0.468 73 V N 0.442 120.433 119.914 0.129 0.000 2.557 73 V HA 0.101 4.225 4.120 0.008 0.000 0.301 73 V C 1.105 177.245 176.094 0.077 0.000 1.026 73 V CA 1.241 63.614 62.300 0.122 0.000 1.137 73 V CB 1.134 33.003 31.823 0.077 0.000 0.917 73 V HN 0.530 nan 8.190 nan 0.000 0.484 74 A N 3.684 126.530 122.820 0.044 0.000 3.165 74 A HA 0.393 4.717 4.320 0.008 0.000 0.212 74 A C -0.188 177.348 177.584 -0.080 0.000 0.935 74 A CA -0.406 51.580 52.037 -0.085 0.000 1.100 74 A CB 0.018 18.976 19.000 -0.069 0.000 1.260 74 A HN 0.718 nan 8.150 nan 0.000 0.532 75 D N 0.035 120.407 120.400 -0.046 0.000 2.650 75 D HA 0.537 5.182 4.640 0.008 0.000 0.255 75 D C 0.520 176.799 176.300 -0.035 0.000 1.135 75 D CA -0.356 53.626 54.000 -0.030 0.000 1.099 75 D CB 1.529 42.324 40.800 -0.009 0.000 1.273 75 D HN 0.467 nan 8.370 nan 0.000 0.628 76 I N -1.890 118.668 120.570 -0.021 0.000 3.004 76 I HA 0.211 4.385 4.170 0.008 0.000 0.287 76 I C -1.821 174.290 176.117 -0.010 0.000 1.144 76 I CA -1.287 60.003 61.300 -0.015 0.000 1.353 76 I CB 0.357 38.352 38.000 -0.009 0.000 1.417 76 I HN 0.109 nan 8.210 nan 0.000 0.602 77 P HA -0.163 nan 4.420 nan 0.000 0.216 77 P C 1.110 178.413 177.300 0.005 0.000 1.153 77 P CA 1.639 64.739 63.100 0.000 0.000 0.858 77 P CB 0.115 31.817 31.700 0.003 0.000 0.789 78 E N -1.414 118.789 120.200 0.004 0.000 2.110 78 E HA -0.113 4.241 4.350 0.008 0.000 0.193 78 E C 1.968 178.571 176.600 0.006 0.000 0.988 78 E CA 1.539 57.943 56.400 0.006 0.000 0.804 78 E CB -1.158 28.544 29.700 0.004 0.000 0.745 78 E HN 0.219 nan 8.360 nan 0.000 0.458 79 T N 0.606 115.161 114.554 0.002 0.000 2.896 79 T HA -0.043 4.311 4.350 0.008 0.000 0.263 79 T C 1.444 176.148 174.700 0.006 0.000 1.050 79 T CA 0.923 63.024 62.100 0.001 0.000 1.140 79 T CB -0.206 68.659 68.868 -0.005 0.000 0.877 79 T HN 0.066 nan 8.240 nan 0.000 0.457 80 N N 1.283 119.987 118.700 0.007 0.000 2.149 80 N HA -0.096 4.649 4.740 0.008 0.000 0.188 80 N C 1.778 177.299 175.510 0.017 0.000 1.019 80 N CA 0.953 54.010 53.050 0.012 0.000 0.857 80 N CB -0.290 38.202 38.487 0.008 0.000 0.997 80 N HN 0.588 nan 8.380 nan 0.000 0.426 81 E N 1.067 121.280 120.200 0.021 0.000 2.038 81 E HA -0.204 4.151 4.350 0.008 0.000 0.195 81 E C 1.451 178.069 176.600 0.029 0.000 1.000 81 E CA 1.311 57.729 56.400 0.031 0.000 0.803 81 E CB 0.071 29.789 29.700 0.029 0.000 0.750 81 E HN 0.288 nan 8.360 nan 0.000 0.448 82 K N 0.189 120.601 120.400 0.020 0.000 2.057 82 K HA -0.130 4.195 4.320 0.008 0.000 0.207 82 K C 2.270 178.878 176.600 0.014 0.000 1.049 82 K CA 1.566 57.864 56.287 0.018 0.000 0.931 82 K CB -0.195 32.311 32.500 0.011 0.000 0.714 82 K HN 0.241 nan 8.250 nan 0.000 0.440 83 I N 0.815 121.393 120.570 0.013 0.000 2.163 83 I HA -0.378 3.797 4.170 0.008 0.000 0.243 83 I C 2.410 178.513 176.117 -0.023 0.000 1.085 83 I CA 1.050 62.365 61.300 0.024 0.000 1.347 83 I CB -0.386 37.645 38.000 0.052 0.000 1.044 83 I HN 0.276 nan 8.210 nan 0.000 0.408 84 C N 0.054 119.312 119.300 -0.070 0.000 2.446 84 C HA -0.135 4.329 4.460 0.008 0.000 0.277 84 C C 2.949 177.813 174.990 -0.210 0.000 1.275 84 C CA 0.683 59.550 59.018 -0.251 0.000 1.727 84 C CB -1.148 26.536 27.740 -0.093 0.000 2.010 84 C HN 0.438 nan 8.230 nan 0.000 0.486 85 R N 1.021 121.523 120.500 0.004 0.000 2.083 85 R HA -0.145 4.200 4.340 0.008 0.000 0.237 85 R C 2.248 178.580 176.300 0.053 0.000 1.137 85 R CA 1.805 57.956 56.100 0.085 0.000 0.951 85 R CB -0.399 29.948 30.300 0.078 0.000 0.851 85 R HN 0.505 nan 8.270 nan 0.000 0.434 86 A N -0.478 122.354 122.820 0.021 0.000 1.933 86 A HA -0.129 4.196 4.320 0.008 0.000 0.218 86 A C 2.118 179.723 177.584 0.036 0.000 1.175 86 A CA 1.977 54.036 52.037 0.037 0.000 0.628 86 A CB -0.673 18.350 19.000 0.039 0.000 0.814 86 A HN 0.429 nan 8.150 nan 0.000 0.444 87 T N -0.549 113.977 114.554 -0.046 0.000 2.812 87 T HA -0.033 4.321 4.350 0.008 0.000 0.264 87 T C 1.460 176.099 174.700 -0.102 0.000 1.042 87 T CA 1.402 63.442 62.100 -0.100 0.000 1.140 87 T CB -0.371 68.327 68.868 -0.283 0.000 0.870 87 T HN 0.400 nan 8.240 nan 0.000 0.445 88 F N 1.684 121.650 119.950 0.026 0.000 2.259 88 F HA 0.167 4.699 4.527 0.008 0.000 0.298 88 F C 2.257 178.067 175.800 0.017 0.000 1.088 88 F CA 0.201 58.206 58.000 0.008 0.000 1.358 88 F CB -0.594 38.410 39.000 0.007 0.000 1.040 88 F HN 0.080 nan 8.300 nan 0.000 0.505 89 K N 0.764 121.277 120.400 0.189 0.000 2.152 89 K HA -0.132 4.193 4.320 0.008 0.000 0.206 89 K C 2.000 178.657 176.600 0.095 0.000 1.048 89 K CA 1.256 57.614 56.287 0.119 0.000 0.933 89 K CB -0.244 32.309 32.500 0.088 0.000 0.721 89 K HN 0.180 nan 8.250 nan 0.000 0.447 90 A N -0.128 122.748 122.820 0.092 0.000 2.206 90 A HA 0.164 4.488 4.320 0.008 0.000 0.211 90 A C 1.383 179.014 177.584 0.077 0.000 1.158 90 A CA 0.965 53.049 52.037 0.078 0.000 0.761 90 A CB -0.376 18.672 19.000 0.080 0.000 0.801 90 A HN 0.612 nan 8.150 nan 0.000 0.473 91 G N -2.378 106.481 108.800 0.099 0.000 2.179 91 G HA2 0.148 4.112 3.960 0.008 0.000 0.220 91 G HA3 0.148 4.112 3.960 0.008 0.000 0.220 91 G C 0.418 175.377 174.900 0.098 0.000 0.990 91 G CA 0.118 45.272 45.100 0.091 0.000 0.646 91 G HN 1.534 nan 8.290 nan 0.000 0.517 92 A N 0.302 123.189 122.820 0.112 0.000 2.498 92 A HA 0.503 4.828 4.320 0.008 0.000 0.239 92 A C 1.203 178.902 177.584 0.192 0.000 1.068 92 A CA 0.936 53.027 52.037 0.091 0.000 0.766 92 A CB 0.276 19.260 19.000 -0.026 0.000 1.003 92 A HN 0.244 nan 8.150 nan 0.000 0.497 93 D N 0.492 120.959 120.400 0.111 0.000 2.249 93 D HA 0.260 4.905 4.640 0.008 0.000 0.205 93 D C 0.695 177.085 176.300 0.150 0.000 0.962 93 D CA 1.746 55.801 54.000 0.091 0.000 0.860 93 D CB 0.274 41.109 40.800 0.058 0.000 0.955 93 D HN 0.714 nan 8.370 nan 0.000 0.505 94 A N 0.123 123.078 122.820 0.226 0.000 2.609 94 A HA 0.660 4.985 4.320 0.008 0.000 0.291 94 A C -1.596 176.105 177.584 0.194 0.000 1.096 94 A CA -0.584 51.645 52.037 0.321 0.000 0.684 94 A CB 1.836 21.066 19.000 0.382 0.000 1.282 94 A HN 0.071 nan 8.150 nan 0.000 0.412 95 I N 0.680 121.373 120.570 0.204 0.000 2.647 95 I HA 0.584 4.759 4.170 0.008 0.000 0.295 95 I C -1.377 174.748 176.117 0.014 0.000 1.078 95 I CA -1.136 60.117 61.300 -0.079 0.000 1.048 95 I CB 1.617 39.473 38.000 -0.241 0.000 1.239 95 I HN 0.619 nan 8.210 nan 0.000 0.421 96 I N 7.189 127.699 120.570 -0.099 0.000 2.342 96 I HA 0.357 4.532 4.170 0.008 0.000 0.291 96 I C -0.758 175.340 176.117 -0.032 0.000 1.010 96 I CA -0.577 60.703 61.300 -0.033 0.000 1.308 96 I CB 1.496 39.430 38.000 -0.110 0.000 1.400 96 I HN 0.183 nan 8.210 nan 0.000 0.488 97 V N 5.675 125.586 119.914 -0.005 0.000 2.588 97 V HA 0.303 4.427 4.120 0.008 0.000 0.304 97 V C -0.012 176.070 176.094 -0.019 0.000 1.042 97 V CA -0.832 61.466 62.300 -0.004 0.000 0.877 97 V CB 1.676 33.508 31.823 0.016 0.000 0.996 97 V HN 0.556 nan 8.190 nan 0.000 0.425 98 H N 2.679 121.731 119.070 -0.029 0.000 2.764 98 H HA 0.160 4.721 4.556 0.008 0.000 0.341 98 H C 1.159 176.416 175.328 -0.118 0.000 1.072 98 H CA 0.958 56.969 56.048 -0.062 0.000 1.444 98 H CB 1.863 31.465 29.762 -0.267 0.000 1.458 98 H HN 0.847 nan 8.280 nan 0.000 0.572 99 G N 3.351 112.250 108.800 0.166 0.000 2.551 99 G HA2 -0.188 3.777 3.960 0.008 0.000 0.216 99 G HA3 -0.188 3.777 3.960 0.008 0.000 0.216 99 G C 1.405 176.348 174.900 0.071 0.000 1.137 99 G CA 0.135 45.296 45.100 0.103 0.000 0.798 99 G HN 0.642 nan 8.290 nan 0.000 0.536 100 F N 1.622 121.650 119.950 0.129 0.000 2.333 100 F HA 0.147 4.679 4.527 0.007 0.000 0.300 100 F C -0.610 175.206 175.800 0.027 0.000 1.083 100 F CA -0.049 57.986 58.000 0.058 0.000 1.395 100 F CB -1.367 37.644 39.000 0.017 0.000 1.056 100 F HN 0.034 nan 8.300 nan 0.000 0.529 101 P HA 0.187 nan 4.420 nan 0.000 0.234 101 P C 0.608 177.875 177.300 -0.055 0.000 1.167 101 P CA 1.401 64.377 63.100 -0.207 0.000 0.763 101 P CB -0.149 31.362 31.700 -0.314 0.000 0.835 102 G N -1.238 107.549 108.800 -0.020 0.000 2.592 102 G HA2 0.020 3.984 3.960 0.008 0.000 0.684 102 G HA3 0.020 3.984 3.960 0.008 0.000 0.684 102 G C 0.773 175.678 174.900 0.009 0.000 1.291 102 G CA -0.439 44.671 45.100 0.017 0.000 0.891 102 G HN 0.106 nan 8.290 nan 0.000 0.544 103 A N -0.519 122.313 122.820 0.020 0.000 1.929 103 A HA 0.127 4.451 4.320 0.008 0.000 0.216 103 A C 2.139 179.730 177.584 0.011 0.000 1.176 103 A CA 2.496 54.545 52.037 0.020 0.000 0.628 103 A CB -0.569 18.446 19.000 0.025 0.000 0.816 103 A HN 1.372 nan 8.150 nan 0.000 0.444 104 D N -0.012 120.393 120.400 0.008 0.000 2.117 104 D HA -0.105 4.540 4.640 0.008 0.000 0.197 104 D C 1.814 178.115 176.300 0.001 0.000 0.987 104 D CA 1.690 55.693 54.000 0.006 0.000 0.829 104 D CB -0.941 39.862 40.800 0.005 0.000 0.961 104 D HN 0.287 nan 8.370 nan 0.000 0.460 105 S N -0.200 115.495 115.700 -0.009 0.000 2.382 105 S HA -0.076 4.398 4.470 0.008 0.000 0.228 105 S C 2.243 176.837 174.600 -0.010 0.000 1.027 105 S CA 0.903 59.092 58.200 -0.018 0.000 0.991 105 S CB -0.273 62.898 63.200 -0.048 0.000 0.823 105 S HN 0.200 nan 8.310 nan 0.000 0.469 106 V N 1.916 121.826 119.914 -0.007 0.000 2.307 106 V HA -0.114 4.011 4.120 0.008 0.000 0.245 106 V C 2.499 178.599 176.094 0.009 0.000 1.045 106 V CA 1.735 64.035 62.300 0.001 0.000 1.024 106 V CB -0.601 31.224 31.823 0.004 0.000 0.651 106 V HN 0.275 nan 8.190 nan 0.000 0.449 107 R N 1.299 121.805 120.500 0.010 0.000 2.105 107 R HA -0.107 4.238 4.340 0.008 0.000 0.239 107 R C 2.102 178.413 176.300 0.019 0.000 1.135 107 R CA 1.879 57.987 56.100 0.013 0.000 0.967 107 R CB -1.006 29.301 30.300 0.012 0.000 0.861 107 R HN 0.451 nan 8.270 nan 0.000 0.442 108 A N -0.399 122.432 122.820 0.019 0.000 1.902 108 A HA -0.181 4.143 4.320 0.008 0.000 0.217 108 A C 2.525 180.136 177.584 0.043 0.000 1.181 108 A CA 1.689 53.741 52.037 0.026 0.000 0.623 108 A CB -1.062 17.949 19.000 0.019 0.000 0.818 108 A HN 0.547 nan 8.150 nan 0.000 0.443 109 C N -0.805 118.522 119.300 0.045 0.000 2.446 109 C HA -0.004 4.461 4.460 0.008 0.000 0.277 109 C C 2.610 177.661 174.990 0.101 0.000 1.275 109 C CA 0.847 59.911 59.018 0.077 0.000 1.727 109 C CB -1.555 26.221 27.740 0.060 0.000 2.010 109 C HN 0.625 nan 8.230 nan 0.000 0.486 110 L N 1.411 122.668 121.223 0.057 0.000 2.042 110 L HA -0.189 4.156 4.340 0.008 0.000 0.210 110 L C 2.368 179.260 176.870 0.037 0.000 1.076 110 L CA 1.423 56.285 54.840 0.036 0.000 0.749 110 L CB -0.780 41.284 42.059 0.008 0.000 0.893 110 L HN 0.420 nan 8.230 nan 0.000 0.432 111 N N -0.274 118.450 118.700 0.040 0.000 2.084 111 N HA -0.136 4.608 4.740 0.008 0.000 0.190 111 N C 1.877 177.416 175.510 0.049 0.000 1.030 111 N CA 1.310 54.380 53.050 0.033 0.000 0.849 111 N CB -0.492 38.013 38.487 0.030 0.000 1.012 111 N HN 0.121 nan 8.380 nan 0.000 0.423 112 V N 1.488 121.457 119.914 0.092 0.000 2.358 112 V HA -0.136 3.989 4.120 0.008 0.000 0.246 112 V C 2.424 178.596 176.094 0.130 0.000 1.047 112 V CA 1.628 64.011 62.300 0.139 0.000 1.035 112 V CB -1.048 30.898 31.823 0.205 0.000 0.658 112 V HN 0.273 nan 8.190 nan 0.000 0.452 113 A N -0.162 122.742 122.820 0.140 0.000 1.908 113 A HA -0.311 4.013 4.320 0.008 0.000 0.218 113 A C 2.292 179.789 177.584 -0.145 0.000 1.181 113 A CA 2.215 54.191 52.037 -0.101 0.000 0.627 113 A CB -0.526 18.469 19.000 -0.007 0.000 0.818 113 A HN 0.647 nan 8.150 nan 0.000 0.445 114 E N -0.216 119.950 120.200 -0.058 0.000 2.072 114 E HA -0.215 4.140 4.350 0.008 0.000 0.191 114 E C 1.888 178.453 176.600 -0.058 0.000 0.985 114 E CA 1.320 57.685 56.400 -0.058 0.000 0.801 114 E CB -0.144 29.538 29.700 -0.029 0.000 0.750 114 E HN 0.752 nan 8.360 nan 0.000 0.452 115 E N -0.359 119.821 120.200 -0.033 0.000 2.153 115 E HA -0.141 4.214 4.350 0.008 0.000 0.194 115 E C 1.692 178.264 176.600 -0.046 0.000 0.988 115 E CA 1.109 57.496 56.400 -0.022 0.000 0.811 115 E CB 0.039 29.745 29.700 0.011 0.000 0.746 115 E HN 0.388 nan 8.360 nan 0.000 0.466 116 M N -0.892 118.653 119.600 -0.093 0.000 2.333 116 M HA 0.204 4.689 4.480 0.008 0.000 0.257 116 M C 0.710 176.884 176.300 -0.209 0.000 1.078 116 M CA 0.221 55.442 55.300 -0.132 0.000 1.005 116 M CB 1.263 33.791 32.600 -0.120 0.000 1.444 116 M HN 0.172 nan 8.290 nan 0.000 0.496 117 G N 2.345 111.025 108.800 -0.200 0.000 2.246 117 G HA2 -0.209 3.756 3.960 0.008 0.000 0.273 117 G HA3 -0.209 3.756 3.960 0.008 0.000 0.273 117 G C -0.110 174.633 174.900 -0.262 0.000 1.055 117 G CA 0.038 45.029 45.100 -0.183 0.000 0.851 117 G HN 0.356 nan 8.290 nan 0.000 0.500 118 R N -0.586 119.661 120.500 -0.421 0.000 3.029 118 R HA 0.737 5.082 4.340 0.008 0.000 0.239 118 R C -0.018 176.092 176.300 -0.317 0.000 1.351 118 R CA -0.781 55.012 56.100 -0.512 0.000 1.052 118 R CB 0.733 30.265 30.300 -1.280 0.000 1.354 118 R HN 0.406 nan 8.270 nan 0.000 0.499 119 E N 0.391 120.494 120.200 -0.160 0.000 2.277 119 E HA 0.459 4.814 4.350 0.008 0.000 0.266 119 E C -0.887 175.801 176.600 0.148 0.000 0.901 119 E CA -0.974 55.414 56.400 -0.019 0.000 0.782 119 E CB 2.826 32.530 29.700 0.005 0.000 1.228 119 E HN 0.048 nan 8.360 nan 0.000 0.424 120 V N 2.671 122.623 119.914 0.063 0.000 2.459 120 V HA 0.357 4.481 4.120 0.008 0.000 0.295 120 V C -0.904 175.178 176.094 -0.020 0.000 1.029 120 V CA -0.599 61.765 62.300 0.106 0.000 0.874 120 V CB 0.765 32.614 31.823 0.044 0.000 0.985 120 V HN 0.488 nan 8.190 nan 0.000 0.438 121 F N 4.549 124.474 119.950 -0.042 0.000 2.436 121 F HA 0.567 5.100 4.527 0.009 0.000 0.340 121 F C -0.102 175.628 175.800 -0.117 0.000 1.113 121 F CA -0.704 57.247 58.000 -0.082 0.000 1.022 121 F CB 1.682 40.666 39.000 -0.027 0.000 1.128 121 F HN 0.276 nan 8.300 nan 0.000 0.466 122 L N 5.511 126.684 121.223 -0.083 0.000 2.257 122 L HA 0.479 4.824 4.340 0.008 0.000 0.290 122 L C -0.958 175.959 176.870 0.079 0.000 1.044 122 L CA -0.679 54.131 54.840 -0.050 0.000 0.810 122 L CB 0.755 42.708 42.059 -0.176 0.000 1.193 122 L HN 0.516 nan 8.230 nan 0.000 0.425 123 L N 5.494 126.760 121.223 0.072 0.000 2.313 123 L HA 0.379 4.724 4.340 0.008 0.000 0.282 123 L C 1.001 177.981 176.870 0.183 0.000 1.092 123 L CA 0.849 55.742 54.840 0.089 0.000 0.831 123 L CB 0.791 42.800 42.059 -0.083 0.000 1.159 123 L HN 0.940 nan 8.230 nan 0.000 0.442 124 T N 1.115 115.790 114.554 0.203 0.000 3.523 124 T HA 0.202 4.557 4.350 0.008 0.000 0.216 124 T C 0.454 175.274 174.700 0.200 0.000 0.922 124 T CA -0.052 62.174 62.100 0.210 0.000 1.558 124 T CB -0.326 68.655 68.868 0.188 0.000 1.424 124 T HN 0.570 nan 8.240 nan 0.000 0.452 125 E N 0.281 120.568 120.200 0.145 0.000 2.204 125 E HA 0.494 4.849 4.350 0.008 0.000 0.276 125 E C -0.747 175.932 176.600 0.132 0.000 0.974 125 E CA -0.578 55.895 56.400 0.120 0.000 0.815 125 E CB 1.190 30.925 29.700 0.058 0.000 1.119 125 E HN 0.415 nan 8.360 nan 0.000 0.393 126 M N 1.647 121.340 119.600 0.154 0.000 2.368 126 M HA 0.130 4.615 4.480 0.008 0.000 0.311 126 M C 1.202 177.580 176.300 0.131 0.000 1.168 126 M CA -0.266 55.157 55.300 0.205 0.000 1.044 126 M CB 1.530 34.366 32.600 0.393 0.000 1.506 126 M HN 0.672 nan 8.290 nan 0.000 0.475 127 S N -1.209 114.607 115.700 0.194 0.000 2.503 127 S HA 0.013 4.488 4.470 0.008 0.000 0.217 127 S C 0.602 175.263 174.600 0.101 0.000 0.999 127 S CA -0.135 58.134 58.200 0.114 0.000 0.914 127 S CB -0.409 62.854 63.200 0.106 0.000 0.782 127 S HN 0.772 nan 8.310 nan 0.000 0.520 128 H N 0.952 120.041 119.070 0.031 0.000 2.546 128 H HA 0.437 4.997 4.556 0.008 0.000 0.365 128 H C -2.366 172.967 175.328 0.007 0.000 1.220 128 H CA -1.850 54.211 56.048 0.021 0.000 1.386 128 H CB -0.381 29.399 29.762 0.032 0.000 1.510 128 H HN -0.094 nan 8.280 nan 0.000 0.591 129 P HA -0.092 nan 4.420 nan 0.000 0.215 129 P C 1.718 178.875 177.300 -0.238 0.000 1.153 129 P CA 2.276 65.298 63.100 -0.129 0.000 0.853 129 P CB -0.379 31.299 31.700 -0.036 0.000 0.788 130 G N -0.068 108.585 108.800 -0.245 0.000 2.498 130 G HA2 -0.215 3.749 3.960 0.008 0.000 0.219 130 G HA3 -0.215 3.749 3.960 0.008 0.000 0.219 130 G C 1.567 176.267 174.900 -0.333 0.000 1.119 130 G CA 0.699 45.686 45.100 -0.189 0.000 0.766 130 G HN 0.334 nan 8.290 nan 0.000 0.552 131 A N 0.789 123.197 122.820 -0.686 0.000 2.076 131 A HA -0.025 4.300 4.320 0.008 0.000 0.220 131 A C 2.076 179.528 177.584 -0.219 0.000 1.160 131 A CA 1.652 53.464 52.037 -0.375 0.000 0.653 131 A CB -0.275 18.508 19.000 -0.362 0.000 0.801 131 A HN 0.486 nan 8.150 nan 0.000 0.455 132 E N -0.761 119.297 120.200 -0.236 0.000 2.268 132 E HA -0.124 4.231 4.350 0.008 0.000 0.195 132 E C 1.890 178.341 176.600 -0.249 0.000 0.995 132 E CA 0.970 57.256 56.400 -0.190 0.000 0.836 132 E CB -0.214 29.387 29.700 -0.165 0.000 0.763 132 E HN 0.707 nan 8.360 nan 0.000 0.491 133 M N -0.895 118.486 119.600 -0.364 0.000 2.123 133 M HA -0.080 4.405 4.480 0.008 0.000 0.263 133 M C 1.147 176.921 176.300 -0.877 0.000 1.069 133 M CA 1.747 56.626 55.300 -0.700 0.000 1.133 133 M CB 0.097 32.117 32.600 -0.966 0.000 1.356 133 M HN 0.119 nan 8.290 nan 0.000 0.415 134 F N -2.144 117.754 119.950 -0.087 0.000 2.570 134 F HA 0.240 4.771 4.527 0.007 0.000 0.290 134 F C 1.804 177.551 175.800 -0.088 0.000 0.910 134 F CA -0.311 57.633 58.000 -0.094 0.000 1.119 134 F CB 0.100 39.018 39.000 -0.138 0.000 0.922 134 F HN -0.148 nan 8.300 nan 0.000 0.703 135 I N 0.641 121.249 120.570 0.062 0.000 2.286 135 I HA -0.242 3.933 4.170 0.008 0.000 0.245 135 I C 2.534 178.678 176.117 0.044 0.000 1.104 135 I CA 1.414 62.745 61.300 0.051 0.000 1.397 135 I CB -0.327 37.709 38.000 0.061 0.000 1.072 135 I HN 0.243 nan 8.210 nan 0.000 0.417 136 Q N 1.118 120.916 119.800 -0.004 0.000 2.096 136 Q HA -0.187 4.157 4.340 0.008 0.000 0.204 136 Q C 2.174 178.175 176.000 0.001 0.000 0.982 136 Q CA 1.938 57.734 55.803 -0.012 0.000 0.850 136 Q CB -0.292 28.415 28.738 -0.052 0.000 0.901 136 Q HN 0.545 nan 8.270 nan 0.000 0.422 137 G N -0.415 108.386 108.800 0.002 0.000 2.471 137 G HA2 -0.110 3.855 3.960 0.008 0.000 0.219 137 G HA3 -0.110 3.855 3.960 0.008 0.000 0.219 137 G C 1.188 176.110 174.900 0.036 0.000 1.125 137 G CA 0.664 45.772 45.100 0.013 0.000 0.775 137 G HN 0.461 nan 8.290 nan 0.000 0.548 138 A N 0.181 123.035 122.820 0.057 0.000 2.220 138 A HA 0.679 5.004 4.320 0.008 0.000 0.211 138 A C 2.495 180.128 177.584 0.082 0.000 1.176 138 A CA 1.214 53.297 52.037 0.076 0.000 0.834 138 A CB -0.119 18.944 19.000 0.105 0.000 0.868 138 A HN 0.467 nan 8.150 nan 0.000 0.488 139 A N 0.724 123.587 122.820 0.072 0.000 1.902 139 A HA -0.159 4.166 4.320 0.008 0.000 0.217 139 A C 1.665 179.285 177.584 0.060 0.000 1.181 139 A CA 1.902 53.987 52.037 0.081 0.000 0.623 139 A CB -0.474 18.564 19.000 0.065 0.000 0.818 139 A HN 0.390 nan 8.150 nan 0.000 0.443 140 D N -0.611 119.808 120.400 0.032 0.000 2.117 140 D HA -0.153 4.491 4.640 0.008 0.000 0.197 140 D C 1.883 178.202 176.300 0.031 0.000 0.987 140 D CA 1.531 55.540 54.000 0.015 0.000 0.829 140 D CB -0.319 40.481 40.800 0.000 0.000 0.961 140 D HN 0.712 nan 8.370 nan 0.000 0.460 141 E N -0.023 120.204 120.200 0.044 0.000 2.106 141 E HA -0.107 4.248 4.350 0.008 0.000 0.192 141 E C 2.215 178.860 176.600 0.075 0.000 0.984 141 E CA 0.415 56.846 56.400 0.052 0.000 0.806 141 E CB -0.027 29.705 29.700 0.053 0.000 0.750 141 E HN 0.239 nan 8.360 nan 0.000 0.458 142 I N 0.812 121.440 120.570 0.098 0.000 2.226 142 I HA -0.281 3.894 4.170 0.008 0.000 0.245 142 I C 2.515 178.719 176.117 0.145 0.000 1.100 142 I CA 1.045 62.422 61.300 0.130 0.000 1.374 142 I CB -0.298 37.802 38.000 0.166 0.000 1.057 142 I HN 0.178 nan 8.210 nan 0.000 0.413 143 A N 0.837 123.731 122.820 0.123 0.000 1.902 143 A HA -0.196 4.128 4.320 0.008 0.000 0.217 143 A C 2.393 180.033 177.584 0.094 0.000 1.181 143 A CA 1.415 53.522 52.037 0.116 0.000 0.623 143 A CB -0.541 18.453 19.000 -0.008 0.000 0.818 143 A HN 0.313 nan 8.150 nan 0.000 0.443 144 R N -1.215 119.318 120.500 0.056 0.000 2.096 144 R HA -0.108 4.237 4.340 0.008 0.000 0.235 144 R C 2.341 178.685 176.300 0.073 0.000 1.127 144 R CA 1.522 57.650 56.100 0.047 0.000 0.968 144 R CB -0.472 29.846 30.300 0.030 0.000 0.861 144 R HN 0.697 nan 8.270 nan 0.000 0.440 145 M N 0.443 120.093 119.600 0.084 0.000 2.080 145 M HA -0.137 4.348 4.480 0.008 0.000 0.260 145 M C 2.096 178.458 176.300 0.103 0.000 1.068 145 M CA 2.220 57.569 55.300 0.083 0.000 1.109 145 M CB -0.467 32.181 32.600 0.080 0.000 1.342 145 M HN 0.253 nan 8.290 nan 0.000 0.405 146 G N -0.231 108.667 108.800 0.162 0.000 2.446 146 G HA2 -0.211 3.754 3.960 0.008 0.000 0.217 146 G HA3 -0.211 3.754 3.960 0.008 0.000 0.217 146 G C 1.335 176.361 174.900 0.211 0.000 1.168 146 G CA 1.205 46.426 45.100 0.202 0.000 0.771 146 G HN 0.421 nan 8.290 nan 0.000 0.551 147 V N 1.411 121.456 119.914 0.219 0.000 2.332 147 V HA -0.179 3.946 4.120 0.008 0.000 0.248 147 V C 2.561 178.710 176.094 0.090 0.000 1.055 147 V CA 2.261 64.651 62.300 0.150 0.000 1.038 147 V CB -0.450 31.419 31.823 0.077 0.000 0.651 147 V HN 0.280 nan 8.190 nan 0.000 0.450 148 D N -0.036 120.408 120.400 0.072 0.000 2.178 148 D HA -0.081 4.563 4.640 0.008 0.000 0.201 148 D C 1.910 178.235 176.300 0.042 0.000 0.980 148 D CA 1.077 55.106 54.000 0.048 0.000 0.842 148 D CB -0.155 40.671 40.800 0.042 0.000 0.948 148 D HN 0.366 nan 8.370 nan 0.000 0.472 149 L N -0.722 120.529 121.223 0.047 0.000 2.554 149 L HA 0.163 4.507 4.340 0.008 0.000 0.226 149 L C 1.434 178.317 176.870 0.021 0.000 1.137 149 L CA 0.408 55.266 54.840 0.029 0.000 0.863 149 L CB -0.060 42.013 42.059 0.024 0.000 0.985 149 L HN 0.118 nan 8.230 nan 0.000 0.451 150 G N 0.130 108.951 108.800 0.035 0.000 2.136 150 G HA2 -0.246 3.718 3.960 0.008 0.000 0.242 150 G HA3 -0.246 3.718 3.960 0.008 0.000 0.242 150 G C 0.265 175.167 174.900 0.004 0.000 0.989 150 G CA 0.025 45.140 45.100 0.025 0.000 0.682 150 G HN 0.089 nan 8.290 nan 0.000 0.522 151 V N 0.779 120.688 119.914 -0.008 0.000 2.673 151 V HA 0.224 4.348 4.120 0.008 0.000 0.303 151 V C 1.359 177.403 176.094 -0.083 0.000 1.046 151 V CA 0.751 62.968 62.300 -0.137 0.000 1.126 151 V CB 1.396 33.037 31.823 -0.303 0.000 0.934 151 V HN 0.268 nan 8.190 nan 0.000 0.487 152 K N 2.502 122.806 120.400 -0.160 0.000 2.373 152 K HA 0.280 4.605 4.320 0.008 0.000 0.200 152 K C -0.061 176.509 176.600 -0.050 0.000 1.054 152 K CA 0.068 56.348 56.287 -0.013 0.000 1.065 152 K CB 0.450 32.933 32.500 -0.028 0.000 0.886 152 K HN 0.602 nan 8.250 nan 0.000 0.546 153 N N 0.393 118.838 118.700 -0.424 0.000 2.295 153 N HA 0.304 5.049 4.740 0.008 0.000 0.293 153 N C -1.236 173.924 175.510 -0.584 0.000 1.040 153 N CA -0.358 52.380 53.050 -0.519 0.000 0.840 153 N CB 1.604 39.289 38.487 -1.336 0.000 1.468 153 N HN -0.141 nan 8.380 nan 0.000 0.478 154 Y N -0.452 119.830 120.300 -0.030 0.000 2.581 154 Y HA 0.536 5.090 4.550 0.007 0.000 0.345 154 Y C -0.208 175.796 175.900 0.173 0.000 1.036 154 Y CA -0.875 57.276 58.100 0.086 0.000 1.042 154 Y CB 1.843 40.325 38.460 0.036 0.000 1.289 154 Y HN 0.086 nan 8.280 nan 0.000 0.471 155 V N 1.254 121.347 119.914 0.299 0.000 2.656 155 V HA 0.965 5.090 4.120 0.008 0.000 0.307 155 V C -0.113 176.069 176.094 0.147 0.000 1.051 155 V CA -0.540 61.871 62.300 0.186 0.000 0.893 155 V CB 1.486 33.384 31.823 0.125 0.000 0.999 155 V HN 0.946 nan 8.190 nan 0.000 0.426 156 G N 3.878 112.737 108.800 0.097 0.000 2.684 156 G HA2 0.763 4.728 3.960 0.008 0.000 0.290 156 G HA3 0.763 4.728 3.960 0.008 0.000 0.290 156 G C -3.414 171.518 174.900 0.052 0.000 1.425 156 G CA -1.286 43.858 45.100 0.073 0.000 0.822 156 G HN 0.481 nan 8.290 nan 0.000 0.482 157 P HA 0.218 nan 4.420 nan 0.000 0.293 157 P C 0.641 177.960 177.300 0.031 0.000 1.300 157 P CA -0.128 62.995 63.100 0.039 0.000 0.792 157 P CB 2.132 33.851 31.700 0.032 0.000 0.925 158 S N 3.002 118.725 115.700 0.037 0.000 2.419 158 S HA -0.111 4.363 4.470 0.008 0.000 0.233 158 S C 1.606 176.226 174.600 0.033 0.000 1.016 158 S CA 2.093 60.317 58.200 0.041 0.000 0.974 158 S CB -0.980 62.240 63.200 0.033 0.000 0.786 158 S HN 0.617 nan 8.310 nan 0.000 0.492 159 T N -0.645 113.924 114.554 0.025 0.000 3.072 159 T HA 0.137 4.492 4.350 0.008 0.000 0.266 159 T C 0.809 175.511 174.700 0.004 0.000 1.127 159 T CA 0.293 62.402 62.100 0.015 0.000 1.107 159 T CB -0.258 68.618 68.868 0.014 0.000 0.910 159 T HN 0.340 nan 8.240 nan 0.000 0.513 160 R N 1.074 121.573 120.500 -0.002 0.000 2.639 160 R HA 0.270 4.615 4.340 0.008 0.000 0.273 160 R C -2.567 173.711 176.300 -0.037 0.000 1.732 160 R CA -1.683 54.404 56.100 -0.022 0.000 1.586 160 R CB 1.353 31.631 30.300 -0.037 0.000 1.263 160 R HN 0.154 nan 8.270 nan 0.000 0.615 161 P HA -0.226 nan 4.420 nan 0.000 0.219 161 P C 1.283 178.452 177.300 -0.219 0.000 1.146 161 P CA 1.057 64.149 63.100 -0.014 0.000 0.808 161 P CB 0.334 32.126 31.700 0.154 0.000 0.779 162 E N 0.192 120.303 120.200 -0.148 0.000 2.150 162 E HA -0.180 4.175 4.350 0.008 0.000 0.193 162 E C 1.688 178.151 176.600 -0.227 0.000 0.985 162 E CA 1.185 57.467 56.400 -0.196 0.000 0.814 162 E CB -0.641 28.998 29.700 -0.101 0.000 0.752 162 E HN 0.164 nan 8.360 nan 0.000 0.466 163 R N 0.235 120.635 120.500 -0.167 0.000 2.093 163 R HA 0.065 4.409 4.340 0.008 0.000 0.224 163 R C 2.486 178.678 176.300 -0.180 0.000 1.101 163 R CA 0.546 56.563 56.100 -0.138 0.000 0.979 163 R CB -0.956 29.295 30.300 -0.081 0.000 0.877 163 R HN 0.228 nan 8.270 nan 0.000 0.441 164 L N 1.044 122.139 121.223 -0.212 0.000 2.083 164 L HA -0.110 4.234 4.340 0.008 0.000 0.209 164 L C 2.422 179.041 176.870 -0.418 0.000 1.083 164 L CA 1.670 56.380 54.840 -0.217 0.000 0.752 164 L CB -0.715 41.283 42.059 -0.101 0.000 0.899 164 L HN 0.089 nan 8.230 nan 0.000 0.433 165 S N -0.807 114.388 115.700 -0.842 0.000 2.356 165 S HA -0.265 4.209 4.470 0.008 0.000 0.223 165 S C 2.280 176.658 174.600 -0.370 0.000 1.032 165 S CA 1.473 59.100 58.200 -0.954 0.000 1.005 165 S CB -0.319 62.248 63.200 -1.054 0.000 0.867 165 S HN 0.485 nan 8.310 nan 0.000 0.449 166 R N 0.953 121.289 120.500 -0.273 0.000 2.096 166 R HA 0.085 4.429 4.340 0.008 0.000 0.235 166 R C 2.153 178.374 176.300 -0.132 0.000 1.127 166 R CA 1.635 57.640 56.100 -0.158 0.000 0.968 166 R CB -0.963 29.263 30.300 -0.124 0.000 0.861 166 R HN 0.523 nan 8.270 nan 0.000 0.440 167 L N -0.088 121.051 121.223 -0.141 0.000 2.056 167 L HA -0.074 4.271 4.340 0.008 0.000 0.207 167 L C 2.592 179.372 176.870 -0.149 0.000 1.078 167 L CA 1.557 56.320 54.840 -0.127 0.000 0.749 167 L CB -0.497 41.505 42.059 -0.095 0.000 0.901 167 L HN 0.148 nan 8.230 nan 0.000 0.433 168 R N 0.918 121.347 120.500 -0.118 0.000 2.091 168 R HA -0.249 4.096 4.340 0.008 0.000 0.238 168 R C 2.082 178.342 176.300 -0.067 0.000 1.136 168 R CA 2.023 58.083 56.100 -0.067 0.000 0.959 168 R CB -0.504 29.821 30.300 0.042 0.000 0.856 168 R HN 0.474 nan 8.270 nan 0.000 0.437 169 E N -0.290 119.869 120.200 -0.069 0.000 2.085 169 E HA -0.200 4.155 4.350 0.008 0.000 0.194 169 E C 1.851 178.412 176.600 -0.065 0.000 0.994 169 E CA 1.868 58.237 56.400 -0.052 0.000 0.801 169 E CB -0.176 29.492 29.700 -0.053 0.000 0.743 169 E HN 0.526 nan 8.360 nan 0.000 0.453 170 I N 1.192 121.705 120.570 -0.095 0.000 2.286 170 I HA -0.184 3.991 4.170 0.008 0.000 0.245 170 I C 2.519 178.556 176.117 -0.133 0.000 1.104 170 I CA 0.941 62.182 61.300 -0.098 0.000 1.397 170 I CB -0.238 37.702 38.000 -0.100 0.000 1.072 170 I HN 0.310 nan 8.210 nan 0.000 0.417 171 I N -1.134 119.302 120.570 -0.223 0.000 3.251 171 I HA 0.330 4.505 4.170 0.008 0.000 0.277 171 I C 1.105 177.143 176.117 -0.132 0.000 1.268 171 I CA 0.354 61.474 61.300 -0.300 0.000 1.449 171 I CB -0.836 36.732 38.000 -0.720 0.000 1.083 171 I HN 0.232 nan 8.210 nan 0.000 0.464 172 G N 1.667 110.419 108.800 -0.080 0.000 2.829 172 G HA2 -0.216 3.749 3.960 0.008 0.000 0.628 172 G HA3 -0.216 3.749 3.960 0.008 0.000 0.628 172 G C 0.078 174.977 174.900 -0.001 0.000 1.412 172 G CA 0.043 45.128 45.100 -0.025 0.000 0.864 172 G HN 0.307 nan 8.290 nan 0.000 0.544 173 Q N 0.013 119.825 119.800 0.020 0.000 2.331 173 Q HA 0.004 4.348 4.340 0.008 0.000 0.203 173 Q C 2.171 178.205 176.000 0.056 0.000 0.944 173 Q CA 1.989 57.815 55.803 0.038 0.000 0.892 173 Q CB -0.062 28.697 28.738 0.035 0.000 0.983 173 Q HN 0.836 nan 8.270 nan 0.000 0.482 174 D N -0.321 120.111 120.400 0.052 0.000 2.234 174 D HA -0.020 4.625 4.640 0.008 0.000 0.205 174 D C 0.423 176.782 176.300 0.099 0.000 0.962 174 D CA 0.167 54.206 54.000 0.064 0.000 0.855 174 D CB -0.163 40.664 40.800 0.046 0.000 0.951 174 D HN -0.208 nan 8.370 nan 0.000 0.500 175 S N -0.323 115.441 115.700 0.108 0.000 2.585 175 S HA 0.273 4.747 4.470 0.008 0.000 0.273 175 S C -0.452 174.291 174.600 0.240 0.000 1.339 175 S CA -0.641 57.667 58.200 0.180 0.000 1.028 175 S CB 0.400 63.704 63.200 0.173 0.000 0.906 175 S HN 0.242 nan 8.310 nan 0.000 0.528 176 F N 2.829 122.836 119.950 0.094 0.000 2.420 176 F HA 0.644 5.175 4.527 0.007 0.000 0.342 176 F C -0.788 175.111 175.800 0.164 0.000 1.113 176 F CA -1.204 56.849 58.000 0.088 0.000 1.059 176 F CB 0.840 39.854 39.000 0.023 0.000 1.128 176 F HN 0.328 nan 8.300 nan 0.000 0.475 177 L N 8.778 129.812 121.223 -0.315 0.000 2.406 177 L HA 0.607 4.952 4.340 0.008 0.000 0.272 177 L C -1.138 175.535 176.870 -0.329 0.000 0.980 177 L CA -0.701 54.048 54.840 -0.152 0.000 0.831 177 L CB 1.363 43.402 42.059 -0.033 0.000 1.253 177 L HN 0.595 nan 8.230 nan 0.000 0.406 178 I N 0.935 121.416 120.570 -0.148 0.000 2.797 178 I HA 0.846 5.021 4.170 0.008 0.000 0.307 178 I C -0.716 175.386 176.117 -0.025 0.000 1.033 178 I CA -0.538 60.684 61.300 -0.129 0.000 1.071 178 I CB 2.234 40.175 38.000 -0.099 0.000 1.255 178 I HN 0.631 nan 8.210 nan 0.000 0.445 179 S N 5.460 121.146 115.700 -0.023 0.000 2.720 179 S HA 0.627 5.102 4.470 0.008 0.000 0.278 179 S C -2.848 171.757 174.600 0.008 0.000 1.172 179 S CA -0.992 57.214 58.200 0.009 0.000 1.019 179 S CB 1.694 64.908 63.200 0.023 0.000 1.049 179 S HN 0.664 nan 8.310 nan 0.000 0.483 180 P HA 0.606 nan 4.420 nan 0.000 0.284 180 P C 0.539 177.856 177.300 0.028 0.000 1.287 180 P CA 0.140 63.250 63.100 0.017 0.000 0.824 180 P CB 1.083 32.795 31.700 0.020 0.000 1.180 181 G N -1.471 107.344 108.800 0.024 0.000 2.148 181 G HA2 -0.139 3.826 3.960 0.008 0.000 0.203 181 G HA3 -0.139 3.826 3.960 0.008 0.000 0.203 181 G C -0.314 174.593 174.900 0.012 0.000 0.993 181 G CA -0.229 44.886 45.100 0.026 0.000 0.661 181 G HN 0.480 nan 8.290 nan 0.000 0.518 182 V N 0.693 120.609 119.914 0.003 0.000 2.461 182 V HA 0.675 4.800 4.120 0.008 0.000 0.275 182 V C 1.558 177.639 176.094 -0.021 0.000 1.047 182 V CA 1.238 63.535 62.300 -0.006 0.000 0.955 182 V CB 0.558 32.377 31.823 -0.007 0.000 0.988 182 V HN 1.959 nan 8.190 nan 0.000 0.471 183 G N 4.935 113.722 108.800 -0.022 0.000 3.226 183 G HA2 -0.213 3.752 3.960 0.008 0.000 0.270 183 G HA3 -0.213 3.752 3.960 0.008 0.000 0.270 183 G C 1.163 176.042 174.900 -0.035 0.000 1.592 183 G CA 0.355 45.434 45.100 -0.036 0.000 1.055 183 G HN 1.323 nan 8.290 nan 0.000 0.582 184 A N -0.073 122.717 122.820 -0.050 0.000 1.917 184 A HA -0.047 4.278 4.320 0.008 0.000 0.219 184 A C 2.214 179.786 177.584 -0.020 0.000 1.182 184 A CA 2.626 54.636 52.037 -0.045 0.000 0.633 184 A CB -0.574 18.386 19.000 -0.066 0.000 0.819 184 A HN 0.782 nan 8.150 nan 0.000 0.448 185 Q N -2.162 117.633 119.800 -0.008 0.000 2.403 185 Q HA 0.284 4.629 4.340 0.008 0.000 0.203 185 Q C 1.191 177.195 176.000 0.007 0.000 0.932 185 Q CA 0.437 56.245 55.803 0.009 0.000 0.945 185 Q CB 0.263 29.016 28.738 0.026 0.000 1.045 185 Q HN 0.898 nan 8.270 nan 0.000 0.511 186 G N 0.054 108.853 108.800 -0.001 0.000 2.231 186 G HA2 -0.195 3.770 3.960 0.008 0.000 0.206 186 G HA3 -0.195 3.770 3.960 0.008 0.000 0.206 186 G C 0.403 175.305 174.900 0.002 0.000 0.996 186 G CA -0.506 44.593 45.100 -0.001 0.000 0.645 186 G HN 0.504 nan 8.290 nan 0.000 0.498 187 G N -0.015 108.789 108.800 0.005 0.000 2.569 187 G HA2 0.458 4.422 3.960 0.008 0.000 0.249 187 G HA3 0.458 4.422 3.960 0.008 0.000 0.249 187 G C -0.601 174.302 174.900 0.005 0.000 1.216 187 G CA 0.655 45.762 45.100 0.011 0.000 0.845 187 G HN 0.406 nan 8.290 nan 0.000 0.568 188 D N 0.972 121.378 120.400 0.011 0.000 2.217 188 D HA 0.434 5.079 4.640 0.008 0.000 0.243 188 D C -1.402 174.900 176.300 0.003 0.000 1.054 188 D CA -1.868 52.134 54.000 0.004 0.000 0.838 188 D CB 2.309 43.112 40.800 0.006 0.000 1.162 188 D HN 0.012 nan 8.370 nan 0.000 0.472 189 P HA -0.058 nan 4.420 nan 0.000 0.214 189 P C 1.346 178.638 177.300 -0.013 0.000 1.163 189 P CA 1.282 64.376 63.100 -0.009 0.000 0.883 189 P CB 0.083 31.773 31.700 -0.016 0.000 0.788 190 G N 0.073 108.861 108.800 -0.019 0.000 2.446 190 G HA2 -0.248 3.716 3.960 0.008 0.000 0.217 190 G HA3 -0.248 3.716 3.960 0.008 0.000 0.217 190 G C 1.540 176.412 174.900 -0.046 0.000 1.168 190 G CA 0.692 45.772 45.100 -0.033 0.000 0.771 190 G HN 0.201 nan 8.290 nan 0.000 0.551 191 E N 0.356 120.542 120.200 -0.023 0.000 2.077 191 E HA -0.088 4.267 4.350 0.008 0.000 0.193 191 E C 2.787 179.394 176.600 0.010 0.000 0.989 191 E CA 1.385 57.777 56.400 -0.012 0.000 0.800 191 E CB -0.703 29.019 29.700 0.037 0.000 0.746 191 E HN 0.348 nan 8.360 nan 0.000 0.452 192 T N 1.746 116.323 114.554 0.039 0.000 2.821 192 T HA -0.052 4.303 4.350 0.008 0.000 0.267 192 T C 1.978 176.701 174.700 0.038 0.000 1.046 192 T CA 0.625 62.777 62.100 0.086 0.000 1.139 192 T CB -0.123 68.779 68.868 0.057 0.000 0.871 192 T HN 0.097 nan 8.240 nan 0.000 0.454 193 L N 0.584 121.789 121.223 -0.029 0.000 2.551 193 L HA 0.078 4.422 4.340 0.008 0.000 0.228 193 L C 2.539 179.317 176.870 -0.155 0.000 1.153 193 L CA 0.513 55.318 54.840 -0.059 0.000 0.851 193 L CB -0.411 41.624 42.059 -0.040 0.000 0.959 193 L HN 0.169 nan 8.230 nan 0.000 0.451 194 R N -0.429 119.887 120.500 -0.307 0.000 2.159 194 R HA -0.131 4.214 4.340 0.008 0.000 0.237 194 R C 1.421 177.267 176.300 -0.757 0.000 1.131 194 R CA 1.537 57.252 56.100 -0.641 0.000 0.982 194 R CB -0.088 29.577 30.300 -1.059 0.000 0.868 194 R HN 0.337 nan 8.270 nan 0.000 0.453 195 F N -1.233 118.708 119.950 -0.014 0.000 2.640 195 F HA 0.360 4.891 4.527 0.007 0.000 0.285 195 F C 0.918 176.700 175.800 -0.030 0.000 1.031 195 F CA -0.557 57.430 58.000 -0.020 0.000 1.240 195 F CB 0.145 39.131 39.000 -0.023 0.000 1.011 195 F HN -0.139 nan 8.300 nan 0.000 0.656 196 A N 0.639 123.535 122.820 0.127 0.000 2.302 196 A HA 0.260 4.584 4.320 0.008 0.000 0.285 196 A C 0.650 178.220 177.584 -0.024 0.000 1.105 196 A CA -0.349 51.704 52.037 0.027 0.000 0.816 196 A CB 0.220 19.226 19.000 0.011 0.000 1.067 196 A HN 0.241 nan 8.150 nan 0.000 0.489 197 D N 0.334 120.676 120.400 -0.097 0.000 2.194 197 D HA 0.194 4.839 4.640 0.008 0.000 0.204 197 D C 0.678 176.963 176.300 -0.026 0.000 0.964 197 D CA 1.819 55.787 54.000 -0.053 0.000 0.846 197 D CB 0.203 40.964 40.800 -0.066 0.000 0.962 197 D HN 0.667 nan 8.370 nan 0.000 0.490 198 A N 0.511 123.264 122.820 -0.111 0.000 2.572 198 A HA 0.593 4.918 4.320 0.008 0.000 0.295 198 A C -0.776 176.787 177.584 -0.035 0.000 1.072 198 A CA -0.829 51.195 52.037 -0.023 0.000 0.691 198 A CB 1.304 20.337 19.000 0.055 0.000 1.291 198 A HN 0.108 nan 8.150 nan 0.000 0.404 199 I N -0.730 119.838 120.570 -0.002 0.000 2.525 199 I HA 0.727 4.901 4.170 0.008 0.000 0.301 199 I C -0.773 175.344 176.117 -0.000 0.000 0.992 199 I CA -0.803 60.495 61.300 -0.003 0.000 1.162 199 I CB 1.440 39.441 38.000 0.001 0.000 1.332 199 I HN 0.473 nan 8.210 nan 0.000 0.458 200 I N 5.352 125.918 120.570 -0.006 0.000 2.353 200 I HA 0.457 4.632 4.170 0.008 0.000 0.293 200 I C -0.613 175.504 176.117 0.001 0.000 0.992 200 I CA -0.778 60.519 61.300 -0.005 0.000 1.268 200 I CB 1.842 39.832 38.000 -0.017 0.000 1.387 200 I HN 0.354 nan 8.210 nan 0.000 0.478 201 V N 5.419 125.337 119.914 0.008 0.000 2.623 201 V HA 0.533 4.657 4.120 0.008 0.000 0.304 201 V C 0.441 176.545 176.094 0.016 0.000 1.054 201 V CA -0.335 61.962 62.300 -0.004 0.000 0.882 201 V CB 1.412 33.224 31.823 -0.018 0.000 1.002 201 V HN 0.968 nan 8.190 nan 0.000 0.424 202 G N 3.071 111.864 108.800 -0.013 0.000 2.529 202 G HA2 0.123 4.087 3.960 0.008 0.000 0.220 202 G HA3 0.123 4.087 3.960 0.008 0.000 0.220 202 G C 1.064 175.675 174.900 -0.482 0.000 1.976 202 G CA -0.106 45.005 45.100 0.018 0.000 0.789 202 G HN 0.540 nan 8.290 nan 0.000 0.695 203 R N 0.551 120.624 120.500 -0.711 0.000 2.105 203 R HA -0.041 4.304 4.340 0.008 0.000 0.239 203 R C 2.863 178.867 176.300 -0.493 0.000 1.135 203 R CA 1.514 57.045 56.100 -0.948 0.000 0.967 203 R CB -0.358 29.652 30.300 -0.483 0.000 0.861 203 R HN 0.296 nan 8.270 nan 0.000 0.442 204 S N 0.404 115.939 115.700 -0.275 0.000 2.419 204 S HA -0.103 4.372 4.470 0.008 0.000 0.235 204 S C 1.782 176.298 174.600 -0.139 0.000 1.019 204 S CA 1.064 59.167 58.200 -0.162 0.000 0.982 204 S CB -0.064 63.072 63.200 -0.106 0.000 0.789 204 S HN 0.253 nan 8.310 nan 0.000 0.490 205 I N -0.215 120.266 120.570 -0.148 0.000 2.685 205 I HA -0.026 4.149 4.170 0.008 0.000 0.251 205 I C 2.114 178.217 176.117 -0.023 0.000 1.102 205 I CA 0.604 61.865 61.300 -0.065 0.000 1.442 205 I CB -0.305 37.688 38.000 -0.011 0.000 1.194 205 I HN 0.376 nan 8.210 nan 0.000 0.448 206 Y N 0.724 121.025 120.300 0.001 0.000 2.516 206 Y HA 0.157 4.710 4.550 0.006 0.000 0.291 206 Y C 1.695 177.601 175.900 0.011 0.000 1.131 206 Y CA 0.705 58.811 58.100 0.009 0.000 1.281 206 Y CB -0.870 37.600 38.460 0.017 0.000 1.013 206 Y HN 0.035 nan 8.280 nan 0.000 0.554 207 L N 0.567 121.752 121.223 -0.064 0.000 2.585 207 L HA 0.441 4.785 4.340 0.008 0.000 0.226 207 L C 1.330 178.196 176.870 -0.008 0.000 1.113 207 L CA -0.125 54.714 54.840 -0.000 0.000 0.876 207 L CB -0.332 41.678 42.059 -0.081 0.000 1.072 207 L HN 0.262 nan 8.230 nan 0.000 0.468 208 A N 0.135 122.941 122.820 -0.023 0.000 2.425 208 A HA 0.004 4.328 4.320 0.008 0.000 0.242 208 A C 0.791 178.379 177.584 0.007 0.000 1.077 208 A CA -0.208 51.818 52.037 -0.017 0.000 0.781 208 A CB 0.251 19.233 19.000 -0.029 0.000 1.020 208 A HN 0.143 nan 8.150 nan 0.000 0.494 209 D N 0.140 120.541 120.400 0.002 0.000 2.144 209 D HA -0.088 4.557 4.640 0.008 0.000 0.199 209 D C 0.251 176.560 176.300 0.014 0.000 0.984 209 D CA 1.609 55.616 54.000 0.011 0.000 0.834 209 D CB 0.099 40.902 40.800 0.005 0.000 0.955 209 D HN 0.521 nan 8.370 nan 0.000 0.465 210 N N -0.593 118.111 118.700 0.008 0.000 2.716 210 N HA 0.149 4.893 4.740 0.008 0.000 0.253 210 N C -2.277 173.237 175.510 0.006 0.000 1.170 210 N CA -1.790 51.267 53.050 0.012 0.000 0.807 210 N CB 1.785 40.276 38.487 0.007 0.000 1.183 210 N HN -0.265 nan 8.380 nan 0.000 0.524 211 P HA -0.099 nan 4.420 nan 0.000 0.216 211 P C 1.013 178.318 177.300 0.008 0.000 1.150 211 P CA 1.342 64.453 63.100 0.020 0.000 0.843 211 P CB 0.363 32.093 31.700 0.051 0.000 0.787 212 A N -0.103 122.742 122.820 0.042 0.000 1.902 212 A HA -0.125 4.199 4.320 0.008 0.000 0.217 212 A C 2.322 179.866 177.584 -0.066 0.000 1.181 212 A CA 2.123 54.210 52.037 0.083 0.000 0.623 212 A CB -1.581 17.526 19.000 0.178 0.000 0.818 212 A HN 0.202 nan 8.150 nan 0.000 0.443 213 A N -0.226 122.570 122.820 -0.041 0.000 1.930 213 A HA 0.196 4.521 4.320 0.008 0.000 0.217 213 A C 2.492 180.003 177.584 -0.122 0.000 1.175 213 A CA 1.979 53.970 52.037 -0.076 0.000 0.627 213 A CB -0.955 18.026 19.000 -0.032 0.000 0.815 213 A HN 1.013 nan 8.150 nan 0.000 0.443 214 A N -0.012 122.749 122.820 -0.098 0.000 1.877 214 A HA 0.155 4.480 4.320 0.008 0.000 0.216 214 A C 2.528 180.019 177.584 -0.155 0.000 1.186 214 A CA 2.140 54.115 52.037 -0.103 0.000 0.620 214 A CB -1.091 17.865 19.000 -0.073 0.000 0.822 214 A HN 1.051 nan 8.150 nan 0.000 0.443 215 A N -0.108 122.592 122.820 -0.200 0.000 1.883 215 A HA 0.123 4.448 4.320 0.008 0.000 0.217 215 A C 2.523 179.813 177.584 -0.491 0.000 1.186 215 A CA 2.272 54.139 52.037 -0.282 0.000 0.624 215 A CB -1.092 17.769 19.000 -0.233 0.000 0.822 215 A HN 1.112 nan 8.150 nan 0.000 0.444 216 A N -0.542 121.835 122.820 -0.739 0.000 1.933 216 A HA 0.105 4.430 4.320 0.008 0.000 0.218 216 A C 2.409 179.825 177.584 -0.281 0.000 1.175 216 A CA 1.995 53.629 52.037 -0.673 0.000 0.628 216 A CB -1.383 17.309 19.000 -0.512 0.000 0.814 216 A HN 0.739 nan 8.150 nan 0.000 0.444 217 G N 0.029 108.708 108.800 -0.202 0.000 2.421 217 G HA2 -0.189 3.776 3.960 0.008 0.000 0.216 217 G HA3 -0.189 3.776 3.960 0.008 0.000 0.216 217 G C 1.532 176.373 174.900 -0.098 0.000 1.171 217 G CA 1.110 46.140 45.100 -0.116 0.000 0.775 217 G HN 0.468 nan 8.290 nan 0.000 0.543 218 I N 0.599 121.103 120.570 -0.111 0.000 2.163 218 I HA -0.186 3.988 4.170 0.008 0.000 0.243 218 I C 2.676 178.755 176.117 -0.064 0.000 1.085 218 I CA 0.987 62.240 61.300 -0.078 0.000 1.347 218 I CB -0.179 37.777 38.000 -0.074 0.000 1.044 218 I HN 0.150 nan 8.210 nan 0.000 0.408 219 I N 0.139 120.658 120.570 -0.084 0.000 2.286 219 I HA -0.245 3.930 4.170 0.008 0.000 0.248 219 I C 2.508 178.612 176.117 -0.021 0.000 1.115 219 I CA 1.058 62.336 61.300 -0.036 0.000 1.392 219 I CB -0.403 37.587 38.000 -0.016 0.000 1.065 219 I HN 0.228 nan 8.210 nan 0.000 0.418 220 E N 0.726 120.903 120.200 -0.039 0.000 2.077 220 E HA -0.200 4.154 4.350 0.008 0.000 0.193 220 E C 2.397 178.986 176.600 -0.019 0.000 0.989 220 E CA 1.816 58.203 56.400 -0.022 0.000 0.800 220 E CB -0.422 29.261 29.700 -0.028 0.000 0.746 220 E HN 0.548 nan 8.360 nan 0.000 0.452 221 S N 0.366 116.049 115.700 -0.027 0.000 2.402 221 S HA -0.080 4.394 4.470 0.008 0.000 0.229 221 S C 2.202 176.791 174.600 -0.018 0.000 1.021 221 S CA 0.750 58.936 58.200 -0.023 0.000 0.974 221 S CB -0.460 62.724 63.200 -0.027 0.000 0.800 221 S HN 0.182 nan 8.310 nan 0.000 0.484 222 I N 1.504 122.065 120.570 -0.015 0.000 2.202 222 I HA -0.132 4.042 4.170 0.008 0.000 0.242 222 I C 2.753 178.868 176.117 -0.003 0.000 1.091 222 I CA 1.296 62.591 61.300 -0.008 0.000 1.368 222 I CB -0.317 37.683 38.000 0.001 0.000 1.058 222 I HN 0.260 nan 8.210 nan 0.000 0.410 223 K N 0.696 121.098 120.400 0.003 0.000 2.113 223 K HA -0.227 4.098 4.320 0.008 0.000 0.208 223 K C 1.559 178.159 176.600 0.000 0.000 1.047 223 K CA 1.710 58.001 56.287 0.007 0.000 0.928 223 K CB -0.182 32.326 32.500 0.013 0.000 0.716 223 K HN 0.319 nan 8.250 nan 0.000 0.446 224 D N 0.651 121.048 120.400 -0.005 0.000 2.264 224 D HA -0.045 4.599 4.640 0.008 0.000 0.208 224 D C 0.954 177.246 176.300 -0.013 0.000 0.966 224 D CA 0.605 54.600 54.000 -0.008 0.000 0.864 224 D CB -0.104 40.690 40.800 -0.011 0.000 0.933 224 D HN 0.131 nan 8.370 nan 0.000 0.499 225 L N 0.000 121.213 121.223 -0.016 0.000 2.949 225 L HA 0.000 4.345 4.340 0.008 0.000 0.249 225 L CA 0.000 54.825 54.840 -0.025 0.000 0.813 225 L CB 0.000 42.040 42.059 -0.032 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502