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 1kia_1_C DATA FIRST_RESID 18 DATA SEQUENCE PDQYADGEAA RVWQLYIGDT RSRTAEYKAW LLGLLRQHGC HRVLDVACGT DATA SEQUENCE GVDSIMLVEE GFSVTSVDAS DKMLKYALKE RWNRRKEPAF DKWVIEEANW DATA SEQUENCE LTLDKDVPAG DGFDAVICLG NSFAHLPDSK GDQSEHRLAL KNIASMVRPG DATA SEQUENCE GLLVIDHRNY DYILSTGCAP PGKNIYYKSD LTKDITTSVL TVNNKAHMVT DATA SEQUENCE LDYTVQVPGA GRDGAPGFSK FRLSYYPHCL ASFTELVQEA FGGRCQHSVL DATA SEQUENCE GDFKPYRPGQ AYVPCYFIHV LKKTG 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 18 P HA 0.000 nan 4.420 nan 0.000 0.216 18 P C 0.000 177.270 177.300 -0.050 0.000 1.155 18 P CA 0.000 63.077 63.100 -0.038 0.000 0.800 18 P CB 0.000 31.683 31.700 -0.028 0.000 0.726 19 D N 1.614 121.984 120.400 -0.050 0.000 2.149 19 D HA -0.197 4.443 4.640 -0.000 0.000 0.198 19 D C 1.210 177.506 176.300 -0.005 0.000 0.990 19 D CA 2.123 56.097 54.000 -0.043 0.000 0.839 19 D CB 0.339 41.120 40.800 -0.032 0.000 0.948 19 D HN 0.651 nan 8.370 nan 0.000 0.460 20 Q N -2.988 116.777 119.800 -0.059 0.000 2.258 20 Q HA -0.298 4.042 4.340 -0.000 0.000 0.167 20 Q C 0.109 175.904 176.000 -0.342 0.000 0.586 20 Q CA 1.364 57.069 55.803 -0.164 0.000 1.398 20 Q CB -1.381 27.251 28.738 -0.175 0.000 1.415 20 Q HN 0.522 nan 8.270 nan 0.000 0.903 21 Y N -2.531 117.676 120.300 -0.156 0.000 2.527 21 Y HA 0.487 5.037 4.550 -0.000 0.000 0.247 21 Y C 1.648 177.476 175.900 -0.121 0.000 1.138 21 Y CA 0.405 58.402 58.100 -0.171 0.000 1.228 21 Y CB 0.379 38.690 38.460 -0.248 0.000 1.252 21 Y HN 0.267 nan 8.280 nan 0.000 0.531 22 A N 0.900 123.729 122.820 0.014 0.000 1.917 22 A HA -0.277 4.043 4.320 -0.000 0.000 0.219 22 A C 2.086 179.667 177.584 -0.006 0.000 1.182 22 A CA 2.306 54.341 52.037 -0.004 0.000 0.633 22 A CB -0.674 18.314 19.000 -0.020 0.000 0.819 22 A HN 0.549 nan 8.150 nan 0.000 0.448 23 D N -1.207 119.182 120.400 -0.017 0.000 2.221 23 D HA 0.015 4.655 4.640 -0.000 0.000 0.204 23 D C 1.418 177.721 176.300 0.004 0.000 0.982 23 D CA 1.768 55.763 54.000 -0.008 0.000 0.857 23 D CB -0.917 39.877 40.800 -0.011 0.000 0.934 23 D HN 1.057 nan 8.370 nan 0.000 0.475 24 G N 0.837 109.639 108.800 0.004 0.000 2.184 24 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.264 24 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.264 24 G C 0.952 175.855 174.900 0.006 0.000 0.975 24 G CA 0.887 46.004 45.100 0.028 0.000 0.642 24 G HN 0.522 nan 8.290 nan 0.000 0.536 25 E N 0.927 121.111 120.200 -0.026 0.000 2.072 25 E HA 0.228 4.578 4.350 -0.000 0.000 0.191 25 E C 2.741 179.222 176.600 -0.199 0.000 0.985 25 E CA 2.370 58.750 56.400 -0.034 0.000 0.801 25 E CB -0.778 28.946 29.700 0.040 0.000 0.750 25 E HN 0.961 nan 8.360 nan 0.000 0.452 26 A N 0.806 123.390 122.820 -0.392 0.000 1.902 26 A HA -0.019 4.301 4.320 -0.000 0.000 0.217 26 A C 2.440 179.877 177.584 -0.245 0.000 1.181 26 A CA 2.112 53.680 52.037 -0.781 0.000 0.623 26 A CB -1.006 17.564 19.000 -0.716 0.000 0.818 26 A HN 0.371 nan 8.150 nan 0.000 0.443 27 A N -0.291 122.460 122.820 -0.115 0.000 1.877 27 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 27 A C 2.237 179.681 177.584 -0.234 0.000 1.186 27 A CA 1.735 53.702 52.037 -0.117 0.000 0.620 27 A CB -0.552 18.460 19.000 0.019 0.000 0.822 27 A HN 0.549 nan 8.150 nan 0.000 0.443 28 R N -0.093 120.350 120.500 -0.094 0.000 2.103 28 R HA -0.153 4.187 4.340 -0.000 0.000 0.242 28 R C 1.425 177.686 176.300 -0.065 0.000 1.142 28 R CA 2.204 58.277 56.100 -0.044 0.000 0.960 28 R CB -0.283 30.050 30.300 0.055 0.000 0.858 28 R HN 0.557 nan 8.270 nan 0.000 0.439 29 V N -3.471 116.425 119.914 -0.029 0.000 3.319 29 V HA 0.088 4.207 4.120 -0.000 0.000 0.317 29 V C 1.604 177.760 176.094 0.104 0.000 1.411 29 V CA -0.533 61.793 62.300 0.043 0.000 1.112 29 V CB -0.510 31.376 31.823 0.104 0.000 1.031 29 V HN 0.361 nan 8.190 nan 0.000 0.448 30 W N 2.339 123.562 121.300 -0.128 0.000 2.321 30 W HA -0.231 4.429 4.660 -0.000 0.000 0.306 30 W C 2.478 179.062 176.519 0.109 0.000 1.217 30 W CA 2.630 59.985 57.345 0.017 0.000 1.257 30 W CB 0.036 29.472 29.460 -0.040 0.000 1.145 30 W HN 0.547 nan 8.180 nan 0.000 0.509 31 Q N -0.265 119.614 119.800 0.131 0.000 2.112 31 Q HA -0.249 4.091 4.340 -0.000 0.000 0.206 31 Q C 1.976 178.004 176.000 0.047 0.000 0.987 31 Q CA 1.328 57.176 55.803 0.075 0.000 0.858 31 Q CB -1.398 27.377 28.738 0.061 0.000 0.905 31 Q HN 0.276 nan 8.270 nan 0.000 0.420 32 L N -0.211 121.054 121.223 0.069 0.000 2.201 32 L HA -0.068 4.272 4.340 -0.000 0.000 0.212 32 L C 2.302 179.246 176.870 0.123 0.000 1.105 32 L CA 1.346 56.240 54.840 0.090 0.000 0.775 32 L CB -1.371 40.755 42.059 0.111 0.000 0.913 32 L HN 0.281 nan 8.230 nan 0.000 0.440 33 Y N -0.444 119.798 120.300 -0.097 0.000 2.184 33 Y HA -0.183 4.367 4.550 -0.000 0.000 0.290 33 Y C 2.551 178.390 175.900 -0.101 0.000 1.129 33 Y CA 1.127 59.124 58.100 -0.172 0.000 1.144 33 Y CB 0.172 38.322 38.460 -0.516 0.000 0.995 33 Y HN 0.035 nan 8.280 nan 0.000 0.513 34 I N 0.024 120.446 120.570 -0.247 0.000 2.315 34 I HA -0.164 4.006 4.170 -0.000 0.000 0.248 34 I C 1.727 177.787 176.117 -0.095 0.000 1.117 34 I CA 1.307 62.487 61.300 -0.200 0.000 1.404 34 I CB -0.837 37.088 38.000 -0.125 0.000 1.071 34 I HN 0.600 nan 8.210 nan 0.000 0.419 35 G N 0.668 109.447 108.800 -0.034 0.000 2.520 35 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.248 35 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.248 35 G C -0.146 174.755 174.900 0.001 0.000 1.161 35 G CA 0.077 45.177 45.100 -0.001 0.000 0.946 35 G HN 0.320 nan 8.290 nan 0.000 0.565 36 D N 1.694 122.092 120.400 -0.003 0.000 2.374 36 D HA 0.397 5.037 4.640 -0.000 0.000 0.240 36 D C 1.997 178.290 176.300 -0.012 0.000 1.229 36 D CA 0.976 54.974 54.000 -0.003 0.000 0.895 36 D CB 0.854 41.650 40.800 -0.007 0.000 1.046 36 D HN 0.675 nan 8.370 nan 0.000 0.498 37 T N 3.375 117.930 114.554 0.002 0.000 2.759 37 T HA -0.218 4.132 4.350 -0.000 0.000 0.269 37 T C 1.685 176.373 174.700 -0.020 0.000 1.042 37 T CA 1.211 63.313 62.100 0.004 0.000 1.140 37 T CB 0.109 69.000 68.868 0.039 0.000 0.864 37 T HN 0.367 nan 8.240 nan 0.000 0.455 38 R N 1.114 121.601 120.500 -0.021 0.000 2.081 38 R HA 0.049 4.389 4.340 -0.000 0.000 0.235 38 R C 3.052 179.311 176.300 -0.068 0.000 1.131 38 R CA 1.537 57.612 56.100 -0.043 0.000 0.960 38 R CB -0.876 29.408 30.300 -0.027 0.000 0.856 38 R HN 0.509 nan 8.270 nan 0.000 0.436 39 S N 0.888 116.556 115.700 -0.053 0.000 2.402 39 S HA -0.172 4.298 4.470 -0.000 0.000 0.229 39 S C 2.094 176.645 174.600 -0.082 0.000 1.021 39 S CA 1.315 59.478 58.200 -0.061 0.000 0.974 39 S CB -0.048 63.129 63.200 -0.038 0.000 0.800 39 S HN 0.413 nan 8.310 nan 0.000 0.484 40 R N -0.085 120.372 120.500 -0.072 0.000 2.062 40 R HA 0.031 4.371 4.340 -0.000 0.000 0.229 40 R C 2.332 178.538 176.300 -0.156 0.000 1.128 40 R CA 1.979 58.041 56.100 -0.063 0.000 0.960 40 R CB -1.426 28.859 30.300 -0.025 0.000 0.855 40 R HN 0.315 nan 8.270 nan 0.000 0.432 41 T N -0.136 114.298 114.554 -0.200 0.000 3.007 41 T HA 0.043 4.393 4.350 -0.000 0.000 0.270 41 T C 1.675 176.066 174.700 -0.515 0.000 1.107 41 T CA 0.997 62.844 62.100 -0.422 0.000 1.118 41 T CB -0.290 68.449 68.868 -0.215 0.000 0.889 41 T HN 0.514 nan 8.240 nan 0.000 0.506 42 A N 0.607 123.240 122.820 -0.312 0.000 1.940 42 A HA -0.007 4.313 4.320 -0.000 0.000 0.219 42 A C 1.235 178.627 177.584 -0.319 0.000 1.176 42 A CA 1.051 52.939 52.037 -0.250 0.000 0.631 42 A CB -0.300 18.608 19.000 -0.153 0.000 0.814 42 A HN 0.571 nan 8.150 nan 0.000 0.446 43 E N -1.981 118.000 120.200 -0.365 0.000 2.392 43 E HA 0.290 4.640 4.350 -0.000 0.000 0.259 43 E C 0.524 176.716 176.600 -0.680 0.000 1.108 43 E CA 0.386 56.595 56.400 -0.318 0.000 0.916 43 E CB 0.079 29.705 29.700 -0.123 0.000 0.989 43 E HN 0.605 nan 8.360 nan 0.000 0.432 44 Y N 0.459 120.505 120.300 -0.423 0.000 4.824 44 Y HA -0.448 4.102 4.550 -0.000 0.000 0.218 44 Y C 1.218 176.923 175.900 -0.325 0.000 1.004 44 Y CA 1.770 59.458 58.100 -0.687 0.000 1.912 44 Y CB -1.689 35.542 38.460 -2.048 0.000 1.603 44 Y HN 0.569 nan 8.280 nan 0.000 0.556 45 K N 1.641 121.725 120.400 -0.526 0.000 2.057 45 K HA 0.034 4.354 4.320 -0.000 0.000 0.207 45 K C 2.349 178.892 176.600 -0.094 0.000 1.049 45 K CA 1.688 57.796 56.287 -0.300 0.000 0.931 45 K CB -0.673 31.642 32.500 -0.308 0.000 0.714 45 K HN 0.516 nan 8.250 nan 0.000 0.440 46 A N 0.584 123.359 122.820 -0.074 0.000 1.883 46 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 46 A C 2.121 179.742 177.584 0.062 0.000 1.186 46 A CA 1.618 53.653 52.037 -0.004 0.000 0.624 46 A CB -1.279 17.722 19.000 0.002 0.000 0.822 46 A HN 0.758 nan 8.150 nan 0.000 0.444 47 W N 0.143 121.398 121.300 -0.075 0.000 2.378 47 W HA -0.100 4.560 4.660 -0.000 0.000 0.313 47 W C 1.785 178.315 176.519 0.018 0.000 1.197 47 W CA 1.666 59.005 57.345 -0.010 0.000 1.304 47 W CB -0.408 29.064 29.460 0.020 0.000 1.148 47 W HN 0.282 nan 8.180 nan 0.000 0.494 48 L N 0.665 122.030 121.223 0.235 0.000 1.990 48 L HA -0.229 4.111 4.340 -0.000 0.000 0.213 48 L C 2.305 179.064 176.870 -0.184 0.000 1.072 48 L CA 1.945 56.787 54.840 0.003 0.000 0.755 48 L CB -1.510 40.687 42.059 0.229 0.000 0.889 48 L HN 0.062 nan 8.230 nan 0.000 0.432 49 L N -0.093 121.084 121.223 -0.077 0.000 2.012 49 L HA -0.095 4.245 4.340 -0.000 0.000 0.210 49 L C 2.582 179.434 176.870 -0.029 0.000 1.073 49 L CA 2.058 56.891 54.840 -0.011 0.000 0.748 49 L CB -2.025 40.060 42.059 0.044 0.000 0.891 49 L HN 0.417 nan 8.230 nan 0.000 0.431 50 G N -0.638 108.106 108.800 -0.094 0.000 2.491 50 G HA2 -0.312 3.647 3.960 -0.000 0.000 0.218 50 G HA3 -0.312 3.647 3.960 -0.000 0.000 0.218 50 G C 1.665 176.464 174.900 -0.169 0.000 1.180 50 G CA 1.074 46.107 45.100 -0.111 0.000 0.774 50 G HN 0.372 nan 8.290 nan 0.000 0.562 51 L N 0.652 121.645 121.223 -0.383 0.000 2.012 51 L HA -0.004 4.336 4.340 -0.000 0.000 0.210 51 L C 2.739 179.540 176.870 -0.115 0.000 1.073 51 L CA 1.497 56.113 54.840 -0.374 0.000 0.748 51 L CB -0.594 40.937 42.059 -0.880 0.000 0.891 51 L HN 0.254 nan 8.230 nan 0.000 0.431 52 L N -0.648 120.495 121.223 -0.134 0.000 1.989 52 L HA -0.220 4.120 4.340 -0.000 0.000 0.211 52 L C 2.887 179.822 176.870 0.108 0.000 1.071 52 L CA 1.581 56.420 54.840 -0.001 0.000 0.749 52 L CB -0.739 41.313 42.059 -0.012 0.000 0.890 52 L HN 0.298 nan 8.230 nan 0.000 0.431 53 R N -0.213 120.357 120.500 0.117 0.000 2.081 53 R HA -0.198 4.142 4.340 -0.000 0.000 0.235 53 R C 2.123 178.429 176.300 0.010 0.000 1.131 53 R CA 1.125 57.264 56.100 0.066 0.000 0.960 53 R CB -0.733 29.593 30.300 0.043 0.000 0.856 53 R HN 0.492 nan 8.270 nan 0.000 0.436 54 Q N 0.726 120.519 119.800 -0.011 0.000 2.197 54 Q HA -0.185 4.155 4.340 -0.000 0.000 0.207 54 Q C 0.517 176.384 176.000 -0.221 0.000 0.984 54 Q CA 1.623 57.364 55.803 -0.104 0.000 0.869 54 Q CB 0.006 28.674 28.738 -0.116 0.000 0.906 54 Q HN 0.559 nan 8.270 nan 0.000 0.426 55 H N -1.921 117.111 119.070 -0.064 0.000 2.505 55 H HA 0.278 4.834 4.556 -0.000 0.000 0.286 55 H C 0.365 175.649 175.328 -0.073 0.000 1.072 55 H CA 0.446 56.459 56.048 -0.058 0.000 1.141 55 H CB 0.587 30.312 29.762 -0.062 0.000 1.550 55 H HN 0.333 nan 8.280 nan 0.000 0.547 56 G N 1.107 109.899 108.800 -0.013 0.000 2.372 56 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.290 56 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.290 56 G C -0.205 174.446 174.900 -0.414 0.000 0.965 56 G CA 0.304 45.338 45.100 -0.110 0.000 1.263 56 G HN 0.461 nan 8.290 nan 0.000 0.498 57 C N 1.446 120.545 119.300 -0.335 0.000 2.295 57 C HA 0.682 5.142 4.460 -0.000 0.000 0.331 57 C C 1.210 176.013 174.990 -0.312 0.000 1.280 57 C CA -0.697 58.147 59.018 -0.289 0.000 1.746 57 C CB 0.612 28.358 27.740 0.010 0.000 2.328 57 C HN 0.692 nan 8.230 nan 0.000 0.521 58 H N 0.441 119.635 119.070 0.207 0.000 2.926 58 H HA 0.202 4.758 4.556 -0.000 0.000 0.249 58 H C 0.563 176.044 175.328 0.255 0.000 0.963 58 H CA -0.023 56.135 56.048 0.183 0.000 1.158 58 H CB 0.334 30.121 29.762 0.041 0.000 1.445 58 H HN 0.481 nan 8.280 nan 0.000 0.452 59 R N 2.128 122.809 120.500 0.301 0.000 2.204 59 R HA 0.431 4.771 4.340 -0.000 0.000 0.341 59 R C -1.086 175.428 176.300 0.357 0.000 1.035 59 R CA -0.283 56.008 56.100 0.320 0.000 0.887 59 R CB 1.105 31.555 30.300 0.250 0.000 1.114 59 R HN -0.111 nan 8.270 nan 0.000 0.473 60 V N 5.652 125.742 119.914 0.293 0.000 2.448 60 V HA 0.326 4.446 4.120 -0.000 0.000 0.295 60 V C -0.610 175.467 176.094 -0.028 0.000 1.025 60 V CA -0.945 61.424 62.300 0.116 0.000 0.859 60 V CB 1.758 33.568 31.823 -0.023 0.000 0.988 60 V HN 0.511 nan 8.190 nan 0.000 0.431 61 L N 4.032 125.060 121.223 -0.326 0.000 2.296 61 L HA 0.687 5.027 4.340 -0.000 0.000 0.286 61 L C -0.577 176.139 176.870 -0.258 0.000 1.023 61 L CA 0.153 54.630 54.840 -0.605 0.000 0.812 61 L CB 1.512 42.673 42.059 -1.495 0.000 1.223 61 L HN 0.673 nan 8.230 nan 0.000 0.421 62 D N 3.451 123.783 120.400 -0.114 0.000 2.427 62 D HA 0.212 4.852 4.640 -0.000 0.000 0.226 62 D C 0.809 177.135 176.300 0.044 0.000 1.076 62 D CA -0.296 53.699 54.000 -0.008 0.000 0.849 62 D CB 1.466 42.303 40.800 0.062 0.000 1.052 62 D HN 0.412 nan 8.370 nan 0.000 0.515 63 V N 1.959 121.921 119.914 0.079 0.000 3.306 63 V HA 0.319 4.439 4.120 -0.000 0.000 0.264 63 V C 1.210 177.556 176.094 0.420 0.000 1.149 63 V CA 0.860 63.306 62.300 0.243 0.000 1.143 63 V CB -0.344 31.626 31.823 0.245 0.000 0.767 63 V HN 0.500 nan 8.190 nan 0.000 0.476 64 A N -1.102 121.888 122.820 0.282 0.000 2.793 64 A HA 0.311 4.631 4.320 -0.000 0.000 0.301 64 A C 1.602 179.267 177.584 0.136 0.000 1.172 64 A CA 0.414 52.622 52.037 0.284 0.000 0.973 64 A CB -0.723 18.454 19.000 0.295 0.000 1.164 64 A HN 0.513 nan 8.150 nan 0.000 0.542 65 C N -0.564 118.803 119.300 0.113 0.000 2.366 65 C HA -0.019 4.441 4.460 -0.000 0.000 0.271 65 C C 2.399 177.434 174.990 0.076 0.000 1.152 65 C CA 2.225 61.309 59.018 0.110 0.000 1.809 65 C CB -1.285 26.516 27.740 0.102 0.000 2.107 65 C HN 1.788 nan 8.230 nan 0.000 0.455 66 G N -0.617 108.162 108.800 -0.035 0.000 2.591 66 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.298 66 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.298 66 G C 0.922 175.802 174.900 -0.034 0.000 1.195 66 G CA 1.845 46.861 45.100 -0.141 0.000 0.989 66 G HN 1.382 nan 8.290 nan 0.000 0.551 67 T N -1.214 113.370 114.554 0.050 0.000 3.129 67 T HA 0.456 4.806 4.350 -0.000 0.000 0.251 67 T C 2.200 177.061 174.700 0.268 0.000 1.117 67 T CA 1.476 63.680 62.100 0.174 0.000 1.034 67 T CB 0.299 69.296 68.868 0.214 0.000 0.968 67 T HN 2.741 nan 8.240 nan 0.000 0.526 68 G N 0.593 109.554 108.800 0.268 0.000 2.163 68 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.213 68 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.213 68 G C 0.843 175.901 174.900 0.264 0.000 0.991 68 G CA 0.014 45.341 45.100 0.377 0.000 0.653 68 G HN 0.466 nan 8.290 nan 0.000 0.518 69 V N 1.073 121.118 119.914 0.217 0.000 2.222 69 V HA -0.293 3.827 4.120 -0.000 0.000 0.252 69 V C 2.437 178.595 176.094 0.107 0.000 1.060 69 V CA 2.772 65.169 62.300 0.162 0.000 1.027 69 V CB -0.437 31.485 31.823 0.165 0.000 0.644 69 V HN 0.487 nan 8.190 nan 0.000 0.448 70 D N -0.788 119.676 120.400 0.105 0.000 2.249 70 D HA -0.031 4.609 4.640 -0.000 0.000 0.205 70 D C 2.380 178.674 176.300 -0.011 0.000 0.962 70 D CA 1.177 55.219 54.000 0.070 0.000 0.860 70 D CB 0.107 40.967 40.800 0.100 0.000 0.955 70 D HN 0.410 nan 8.370 nan 0.000 0.505 71 S N 0.714 116.421 115.700 0.010 0.000 2.355 71 S HA -0.040 4.430 4.470 -0.000 0.000 0.222 71 S C 2.174 176.525 174.600 -0.415 0.000 1.031 71 S CA 0.335 58.479 58.200 -0.094 0.000 0.993 71 S CB 0.011 63.336 63.200 0.208 0.000 0.859 71 S HN 0.205 nan 8.310 nan 0.000 0.453 72 I N 1.400 121.758 120.570 -0.353 0.000 2.208 72 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 72 I C 2.580 178.551 176.117 -0.243 0.000 1.097 72 I CA 1.196 62.251 61.300 -0.407 0.000 1.363 72 I CB -0.274 37.718 38.000 -0.013 0.000 1.051 72 I HN 0.359 nan 8.210 nan 0.000 0.413 73 M N 0.619 120.145 119.600 -0.124 0.000 2.065 73 M HA -0.240 4.240 4.480 -0.000 0.000 0.259 73 M C 2.372 178.609 176.300 -0.106 0.000 1.069 73 M CA 2.053 57.305 55.300 -0.080 0.000 1.110 73 M CB -0.260 32.308 32.600 -0.053 0.000 1.328 73 M HN 0.227 nan 8.290 nan 0.000 0.405 74 L N -0.519 120.606 121.223 -0.163 0.000 2.131 74 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 74 L C 2.385 179.211 176.870 -0.073 0.000 1.092 74 L CA 0.791 55.539 54.840 -0.155 0.000 0.759 74 L CB -0.766 41.118 42.059 -0.292 0.000 0.903 74 L HN 0.186 nan 8.230 nan 0.000 0.435 75 V N 0.023 119.738 119.914 -0.332 0.000 2.261 75 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 75 V C 2.359 178.268 176.094 -0.308 0.000 1.047 75 V CA 1.807 63.816 62.300 -0.485 0.000 1.015 75 V CB -0.437 30.700 31.823 -1.143 0.000 0.642 75 V HN 0.462 nan 8.190 nan 0.000 0.446 76 E N -0.240 119.823 120.200 -0.229 0.000 2.118 76 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 76 E C 1.781 178.383 176.600 0.004 0.000 0.992 76 E CA 0.998 57.377 56.400 -0.035 0.000 0.804 76 E CB -0.115 29.613 29.700 0.048 0.000 0.741 76 E HN 0.501 nan 8.360 nan 0.000 0.458 77 E N -0.309 119.921 120.200 0.049 0.000 2.438 77 E HA 0.003 4.353 4.350 -0.000 0.000 0.192 77 E C 0.979 177.614 176.600 0.058 0.000 1.110 77 E CA 0.517 56.989 56.400 0.120 0.000 0.893 77 E CB 0.253 30.118 29.700 0.275 0.000 0.990 77 E HN 0.431 nan 8.360 nan 0.000 0.490 78 G N 0.698 109.497 108.800 -0.001 0.000 2.162 78 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.260 78 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.260 78 G C 0.157 174.980 174.900 -0.129 0.000 0.976 78 G CA 0.114 45.157 45.100 -0.096 0.000 0.655 78 G HN 0.235 nan 8.290 nan 0.000 0.533 79 F N 0.851 120.769 119.950 -0.052 0.000 2.378 79 F HA 0.613 5.140 4.527 -0.000 0.000 0.319 79 F C 1.230 177.018 175.800 -0.020 0.000 1.155 79 F CA 0.134 58.127 58.000 -0.012 0.000 1.157 79 F CB 1.498 40.484 39.000 -0.023 0.000 1.252 79 F HN 0.016 nan 8.300 nan 0.000 0.550 80 S N 2.266 118.112 115.700 0.243 0.000 2.543 80 S HA 0.472 4.942 4.470 -0.000 0.000 0.299 80 S C -0.896 173.830 174.600 0.210 0.000 1.125 80 S CA -0.668 57.637 58.200 0.175 0.000 1.098 80 S CB -0.311 62.989 63.200 0.167 0.000 1.063 80 S HN 0.553 nan 8.310 nan 0.000 0.493 81 V N 4.074 124.082 119.914 0.156 0.000 2.630 81 V HA 0.950 5.070 4.120 -0.000 0.000 0.305 81 V C -0.202 176.083 176.094 0.319 0.000 1.046 81 V CA -0.207 62.198 62.300 0.175 0.000 0.934 81 V CB 1.743 33.581 31.823 0.026 0.000 1.003 81 V HN 0.794 nan 8.190 nan 0.000 0.451 82 T N 2.645 117.361 114.554 0.269 0.000 2.848 82 T HA 0.714 5.064 4.350 -0.000 0.000 0.285 82 T C -0.482 174.321 174.700 0.171 0.000 0.995 82 T CA -0.304 61.951 62.100 0.258 0.000 0.970 82 T CB 1.367 70.387 68.868 0.254 0.000 0.976 82 T HN 1.086 nan 8.240 nan 0.000 0.441 83 S N 2.743 118.558 115.700 0.191 0.000 2.482 83 S HA 0.789 5.259 4.470 -0.000 0.000 0.303 83 S C 0.023 174.651 174.600 0.045 0.000 1.091 83 S CA -0.781 57.507 58.200 0.146 0.000 1.057 83 S CB 1.413 64.790 63.200 0.296 0.000 1.031 83 S HN 1.263 nan 8.310 nan 0.000 0.485 84 V N -0.799 119.141 119.914 0.044 0.000 3.001 84 V HA 0.894 5.014 4.120 -0.000 0.000 0.314 84 V C -1.057 175.048 176.094 0.018 0.000 1.099 84 V CA -0.641 61.670 62.300 0.020 0.000 0.989 84 V CB 2.097 33.942 31.823 0.037 0.000 1.040 84 V HN 0.907 nan 8.190 nan 0.000 0.434 85 D N 0.736 121.107 120.400 -0.049 0.000 2.685 85 D HA 0.534 5.174 4.640 -0.000 0.000 0.236 85 D C 0.263 176.449 176.300 -0.190 0.000 1.233 85 D CA 0.159 54.086 54.000 -0.122 0.000 0.760 85 D CB 2.513 43.236 40.800 -0.127 0.000 1.410 85 D HN 0.857 nan 8.370 nan 0.000 0.439 86 A N 1.414 124.056 122.820 -0.296 0.000 2.081 86 A HA 0.118 4.437 4.320 -0.000 0.000 0.214 86 A C 1.016 178.468 177.584 -0.219 0.000 1.158 86 A CA 0.675 52.549 52.037 -0.271 0.000 0.724 86 A CB 0.112 18.895 19.000 -0.362 0.000 0.826 86 A HN 0.255 nan 8.150 nan 0.000 0.463 87 S N 1.119 116.666 115.700 -0.254 0.000 2.411 87 S HA 0.274 4.744 4.470 -0.000 0.000 0.294 87 S C 0.616 175.124 174.600 -0.153 0.000 1.115 87 S CA -0.113 57.966 58.200 -0.203 0.000 1.071 87 S CB 0.451 63.475 63.200 -0.292 0.000 0.967 87 S HN 0.464 nan 8.310 nan 0.000 0.488 88 D N 4.857 125.193 120.400 -0.108 0.000 2.363 88 D HA -0.034 4.606 4.640 -0.000 0.000 0.220 88 D C 1.206 177.466 176.300 -0.067 0.000 0.994 88 D CA 0.627 54.572 54.000 -0.090 0.000 0.890 88 D CB 0.111 40.861 40.800 -0.082 0.000 0.906 88 D HN 0.466 nan 8.370 nan 0.000 0.530 89 K N -0.295 120.079 120.400 -0.043 0.000 2.167 89 K HA 0.090 4.410 4.320 -0.000 0.000 0.203 89 K C 2.036 178.710 176.600 0.123 0.000 1.052 89 K CA 0.489 56.792 56.287 0.027 0.000 0.956 89 K CB 0.045 32.573 32.500 0.047 0.000 0.735 89 K HN 0.259 nan 8.250 nan 0.000 0.451 90 M N 0.190 119.790 119.600 0.000 0.000 2.191 90 M HA -0.079 4.401 4.480 -0.000 0.000 0.262 90 M C 2.143 178.489 176.300 0.077 0.000 1.083 90 M CA 0.795 56.089 55.300 -0.009 0.000 1.154 90 M CB -0.542 31.869 32.600 -0.316 0.000 1.344 90 M HN 0.014 nan 8.290 nan 0.000 0.431 91 L N 1.611 122.813 121.223 -0.035 0.000 2.089 91 L HA -0.232 4.108 4.340 -0.000 0.000 0.213 91 L C 2.444 179.294 176.870 -0.033 0.000 1.079 91 L CA 1.973 56.788 54.840 -0.041 0.000 0.758 91 L CB -1.101 40.904 42.059 -0.090 0.000 0.891 91 L HN 0.368 nan 8.230 nan 0.000 0.433 92 K N -1.987 118.375 120.400 -0.063 0.000 2.286 92 K HA -0.245 4.075 4.320 -0.000 0.000 0.203 92 K C 1.865 178.318 176.600 -0.245 0.000 1.045 92 K CA 1.837 58.016 56.287 -0.180 0.000 0.935 92 K CB -0.401 31.942 32.500 -0.262 0.000 0.737 92 K HN 0.326 nan 8.250 nan 0.000 0.460 93 Y N 0.121 120.420 120.300 -0.001 0.000 2.347 93 Y HA 0.177 4.727 4.550 -0.000 0.000 0.294 93 Y C 2.613 178.564 175.900 0.084 0.000 1.117 93 Y CA 0.700 58.830 58.100 0.050 0.000 1.184 93 Y CB -0.183 38.320 38.460 0.072 0.000 1.047 93 Y HN 0.188 nan 8.280 nan 0.000 0.546 94 A N 0.178 123.123 122.820 0.208 0.000 1.877 94 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 94 A C 2.051 179.664 177.584 0.048 0.000 1.186 94 A CA 1.438 53.592 52.037 0.195 0.000 0.620 94 A CB -0.900 18.170 19.000 0.117 0.000 0.822 94 A HN 0.309 nan 8.150 nan 0.000 0.443 95 L N -0.109 121.078 121.223 -0.061 0.000 2.042 95 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 95 L C 2.330 179.230 176.870 0.050 0.000 1.076 95 L CA 2.168 56.957 54.840 -0.085 0.000 0.749 95 L CB -1.252 40.738 42.059 -0.114 0.000 0.893 95 L HN 0.444 nan 8.230 nan 0.000 0.432 96 K N -0.538 119.892 120.400 0.050 0.000 2.063 96 K HA -0.256 4.064 4.320 -0.000 0.000 0.208 96 K C 2.054 178.775 176.600 0.202 0.000 1.048 96 K CA 1.658 58.008 56.287 0.104 0.000 0.928 96 K CB 0.071 32.596 32.500 0.042 0.000 0.713 96 K HN 0.173 nan 8.250 nan 0.000 0.442 97 E N 0.799 121.134 120.200 0.226 0.000 2.051 97 E HA -0.203 4.147 4.350 -0.000 0.000 0.192 97 E C 1.951 178.716 176.600 0.275 0.000 0.991 97 E CA 1.470 58.022 56.400 0.253 0.000 0.799 97 E CB -0.083 29.829 29.700 0.353 0.000 0.748 97 E HN 0.155 nan 8.360 nan 0.000 0.449 98 R N -0.332 120.416 120.500 0.414 0.000 2.096 98 R HA -0.185 4.155 4.340 -0.000 0.000 0.240 98 R C 2.386 178.875 176.300 0.314 0.000 1.139 98 R CA 1.835 58.238 56.100 0.505 0.000 0.952 98 R CB -0.766 29.733 30.300 0.331 0.000 0.854 98 R HN 0.518 nan 8.270 nan 0.000 0.436 99 W N 1.569 122.921 121.300 0.087 0.000 2.355 99 W HA -0.210 4.450 4.660 -0.000 0.000 0.309 99 W C 1.167 177.701 176.519 0.025 0.000 1.206 99 W CA 1.372 58.744 57.345 0.045 0.000 1.284 99 W CB -0.373 29.095 29.460 0.013 0.000 1.145 99 W HN 0.195 nan 8.180 nan 0.000 0.502 100 N N 0.687 119.417 118.700 0.051 0.000 2.205 100 N HA -0.171 4.569 4.740 -0.000 0.000 0.186 100 N C 1.281 176.670 175.510 -0.202 0.000 1.015 100 N CA 1.562 54.562 53.050 -0.083 0.000 0.862 100 N CB -0.510 37.986 38.487 0.014 0.000 0.986 100 N HN 0.336 nan 8.380 nan 0.000 0.429 101 R N 0.679 121.044 120.500 -0.224 0.000 2.552 101 R HA 0.216 4.556 4.340 -0.000 0.000 0.314 101 R C 1.494 177.683 176.300 -0.185 0.000 1.041 101 R CA -0.213 55.685 56.100 -0.336 0.000 1.076 101 R CB 0.300 30.107 30.300 -0.821 0.000 1.290 101 R HN 0.250 nan 8.270 nan 0.000 0.563 102 R N 1.256 121.642 120.500 -0.191 0.000 2.200 102 R HA -0.101 4.239 4.340 -0.000 0.000 0.234 102 R C 0.825 177.063 176.300 -0.103 0.000 1.127 102 R CA 1.189 57.206 56.100 -0.139 0.000 0.989 102 R CB 0.021 30.065 30.300 -0.425 0.000 0.869 102 R HN -0.098 nan 8.270 nan 0.000 0.459 103 K N 1.300 121.614 120.400 -0.145 0.000 2.504 103 K HA 0.056 4.376 4.320 -0.000 0.000 0.195 103 K C -0.134 176.455 176.600 -0.018 0.000 1.036 103 K CA 0.545 56.779 56.287 -0.089 0.000 0.984 103 K CB 0.109 32.545 32.500 -0.107 0.000 0.788 103 K HN 0.468 nan 8.250 nan 0.000 0.488 104 E N 1.109 121.325 120.200 0.026 0.000 2.130 104 E HA 0.064 4.414 4.350 -0.000 0.000 0.284 104 E C -1.872 174.826 176.600 0.163 0.000 1.018 104 E CA -1.931 54.534 56.400 0.108 0.000 0.817 104 E CB 1.145 30.956 29.700 0.184 0.000 1.078 104 E HN -0.148 nan 8.360 nan 0.000 0.396 105 P HA -0.323 nan 4.420 nan 0.000 0.217 105 P C 1.105 178.473 177.300 0.112 0.000 1.158 105 P CA 1.723 64.878 63.100 0.091 0.000 0.887 105 P CB 0.209 31.942 31.700 0.055 0.000 0.792 106 A N -1.369 121.519 122.820 0.114 0.000 1.873 106 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 106 A C 2.016 179.604 177.584 0.007 0.000 1.193 106 A CA 1.875 53.930 52.037 0.030 0.000 0.629 106 A CB -1.864 17.125 19.000 -0.019 0.000 0.826 106 A HN 0.126 nan 8.150 nan 0.000 0.447 107 F N -0.229 119.779 119.950 0.096 0.000 2.407 107 F HA -0.055 4.472 4.527 -0.000 0.000 0.299 107 F C 1.948 177.882 175.800 0.223 0.000 1.097 107 F CA 1.365 59.486 58.000 0.202 0.000 1.422 107 F CB -0.403 38.707 39.000 0.183 0.000 1.067 107 F HN 0.402 nan 8.300 nan 0.000 0.539 108 D N 0.205 120.773 120.400 0.279 0.000 2.264 108 D HA -0.143 4.497 4.640 -0.000 0.000 0.208 108 D C 1.393 177.799 176.300 0.177 0.000 0.966 108 D CA 1.103 55.220 54.000 0.195 0.000 0.864 108 D CB -0.021 40.854 40.800 0.125 0.000 0.933 108 D HN 0.157 nan 8.370 nan 0.000 0.499 109 K N -0.855 119.649 120.400 0.173 0.000 2.399 109 K HA 0.098 4.418 4.320 -0.000 0.000 0.204 109 K C -0.495 176.242 176.600 0.227 0.000 1.023 109 K CA -0.599 55.781 56.287 0.156 0.000 1.127 109 K CB 0.408 32.971 32.500 0.105 0.000 0.856 109 K HN 0.180 nan 8.250 nan 0.000 0.514 110 W N 2.059 123.375 121.300 0.026 0.000 2.311 110 W HA 0.221 4.881 4.660 -0.000 0.000 0.310 110 W C -0.757 175.797 176.519 0.058 0.000 1.274 110 W CA -0.935 56.416 57.345 0.010 0.000 1.215 110 W CB 0.499 29.941 29.460 -0.032 0.000 1.227 110 W HN -0.344 nan 8.180 nan 0.000 0.523 111 V N 9.061 129.105 119.914 0.218 0.000 2.370 111 V HA 0.370 4.490 4.120 -0.000 0.000 0.279 111 V C 0.065 176.038 176.094 -0.202 0.000 1.029 111 V CA -0.733 61.567 62.300 0.001 0.000 0.870 111 V CB 1.013 32.902 31.823 0.110 0.000 0.984 111 V HN 0.318 nan 8.190 nan 0.000 0.451 112 I N 4.994 125.385 120.570 -0.299 0.000 2.439 112 I HA 0.588 4.758 4.170 -0.000 0.000 0.285 112 I C -0.529 175.490 176.117 -0.163 0.000 1.021 112 I CA -0.384 60.724 61.300 -0.320 0.000 1.091 112 I CB 1.775 39.447 38.000 -0.547 0.000 1.242 112 I HN 0.483 nan 8.210 nan 0.000 0.439 113 E N 4.390 124.533 120.200 -0.095 0.000 2.429 113 E HA 0.455 4.805 4.350 -0.000 0.000 0.276 113 E C -1.145 175.421 176.600 -0.056 0.000 0.953 113 E CA -0.847 55.516 56.400 -0.062 0.000 0.787 113 E CB 2.257 31.943 29.700 -0.023 0.000 1.307 113 E HN 0.450 nan 8.360 nan 0.000 0.458 114 E N 0.246 120.411 120.200 -0.058 0.000 2.343 114 E HA 0.637 4.987 4.350 -0.000 0.000 0.269 114 E C -0.819 175.751 176.600 -0.050 0.000 1.047 114 E CA -0.360 55.999 56.400 -0.068 0.000 0.874 114 E CB 1.297 30.952 29.700 -0.075 0.000 1.033 114 E HN 0.487 nan 8.360 nan 0.000 0.409 115 A N 3.150 125.929 122.820 -0.068 0.000 2.586 115 A HA 0.458 4.778 4.320 -0.000 0.000 0.291 115 A C -1.652 175.866 177.584 -0.111 0.000 1.062 115 A CA -0.826 51.182 52.037 -0.047 0.000 0.666 115 A CB 1.679 20.686 19.000 0.011 0.000 1.281 115 A HN 0.525 nan 8.150 nan 0.000 0.421 116 N N 0.578 119.227 118.700 -0.084 0.000 2.352 116 N HA 0.254 4.994 4.740 -0.000 0.000 0.291 116 N C 0.364 175.877 175.510 0.005 0.000 1.040 116 N CA -0.605 52.342 53.050 -0.171 0.000 0.864 116 N CB 0.853 39.257 38.487 -0.138 0.000 1.440 116 N HN 0.647 nan 8.380 nan 0.000 0.483 117 W N 2.417 123.741 121.300 0.040 0.000 2.290 117 W HA -0.187 4.473 4.660 -0.000 0.000 0.311 117 W C 1.682 178.236 176.519 0.059 0.000 1.238 117 W CA 0.181 57.568 57.345 0.070 0.000 1.255 117 W CB -0.849 28.687 29.460 0.127 0.000 1.145 117 W HN 0.489 nan 8.180 nan 0.000 0.506 118 L N 0.135 121.497 121.223 0.231 0.000 2.127 118 L HA -0.139 4.201 4.340 -0.000 0.000 0.211 118 L C 2.040 178.968 176.870 0.098 0.000 1.089 118 L CA 2.440 57.366 54.840 0.144 0.000 0.757 118 L CB -1.830 40.276 42.059 0.079 0.000 0.899 118 L HN 0.108 nan 8.230 nan 0.000 0.434 119 T N -5.642 108.961 114.554 0.081 0.000 3.200 119 T HA 0.142 4.492 4.350 -0.000 0.000 0.284 119 T C 1.496 176.239 174.700 0.071 0.000 1.009 119 T CA -0.285 61.850 62.100 0.058 0.000 0.907 119 T CB -0.055 68.830 68.868 0.028 0.000 1.120 119 T HN -0.053 nan 8.240 nan 0.000 0.534 120 L N 3.645 124.934 121.223 0.111 0.000 1.997 120 L HA -0.201 4.139 4.340 -0.000 0.000 0.216 120 L C 2.329 179.257 176.870 0.096 0.000 1.074 120 L CA 2.651 57.565 54.840 0.123 0.000 0.763 120 L CB -0.663 41.499 42.059 0.172 0.000 0.890 120 L HN 0.475 nan 8.230 nan 0.000 0.434 121 D N -0.613 119.837 120.400 0.083 0.000 2.170 121 D HA -0.306 4.334 4.640 -0.000 0.000 0.193 121 D C 1.689 178.025 176.300 0.060 0.000 1.004 121 D CA 2.281 56.321 54.000 0.067 0.000 0.860 121 D CB -0.509 40.320 40.800 0.048 0.000 0.931 121 D HN 0.489 nan 8.370 nan 0.000 0.448 122 K N -0.596 119.835 120.400 0.052 0.000 2.352 122 K HA 0.064 4.384 4.320 -0.000 0.000 0.194 122 K C 1.445 178.071 176.600 0.043 0.000 1.038 122 K CA 0.389 56.701 56.287 0.041 0.000 1.023 122 K CB 0.484 33.002 32.500 0.030 0.000 0.840 122 K HN 0.011 nan 8.250 nan 0.000 0.519 123 D N 0.740 121.171 120.400 0.051 0.000 2.120 123 D HA -0.038 4.602 4.640 -0.000 0.000 0.202 123 D C 0.147 176.486 176.300 0.065 0.000 0.972 123 D CA 0.972 55.000 54.000 0.047 0.000 0.837 123 D CB 0.433 41.259 40.800 0.042 0.000 0.989 123 D HN -0.132 nan 8.370 nan 0.000 0.469 124 V N 2.882 122.854 119.914 0.095 0.000 2.304 124 V HA 0.236 4.356 4.120 -0.000 0.000 0.278 124 V C -2.434 173.750 176.094 0.150 0.000 1.018 124 V CA -1.548 60.834 62.300 0.138 0.000 0.814 124 V CB 1.534 33.462 31.823 0.176 0.000 1.021 124 V HN -0.087 nan 8.190 nan 0.000 0.440 125 P HA 0.186 nan 4.420 nan 0.000 0.266 125 P C 0.889 178.234 177.300 0.076 0.000 1.419 125 P CA 0.086 63.234 63.100 0.080 0.000 1.112 125 P CB 0.919 32.647 31.700 0.048 0.000 1.438 126 A N 4.001 126.884 122.820 0.105 0.000 1.908 126 A HA 0.071 4.391 4.320 -0.000 0.000 0.218 126 A C 1.836 179.368 177.584 -0.086 0.000 1.181 126 A CA 1.869 53.939 52.037 0.055 0.000 0.627 126 A CB -1.508 17.577 19.000 0.142 0.000 0.818 126 A HN 0.578 nan 8.150 nan 0.000 0.445 127 G N 0.182 108.965 108.800 -0.029 0.000 2.646 127 G HA2 -0.526 3.434 3.960 -0.000 0.000 0.324 127 G HA3 -0.526 3.434 3.960 -0.000 0.000 0.324 127 G C 0.583 175.452 174.900 -0.052 0.000 1.195 127 G CA 1.379 46.453 45.100 -0.042 0.000 0.976 127 G HN 0.718 nan 8.290 nan 0.000 0.546 128 D N 1.430 121.781 120.400 -0.083 0.000 2.178 128 D HA 0.383 5.023 4.640 -0.000 0.000 0.202 128 D C 1.613 177.870 176.300 -0.072 0.000 0.974 128 D CA 2.175 56.135 54.000 -0.066 0.000 0.841 128 D CB -0.398 40.359 40.800 -0.072 0.000 0.953 128 D HN 2.096 nan 8.370 nan 0.000 0.478 129 G N -1.017 107.689 108.800 -0.158 0.000 2.603 129 G HA2 0.023 3.983 3.960 -0.000 0.000 0.686 129 G HA3 0.023 3.983 3.960 -0.000 0.000 0.686 129 G C -0.923 173.839 174.900 -0.231 0.000 1.286 129 G CA -0.905 44.130 45.100 -0.108 0.000 0.871 129 G HN 0.095 nan 8.290 nan 0.000 0.568 130 F N -0.054 119.930 119.950 0.057 0.000 2.440 130 F HA 0.514 5.041 4.527 -0.000 0.000 0.328 130 F C 1.437 177.269 175.800 0.054 0.000 1.070 130 F CA -0.546 57.490 58.000 0.061 0.000 1.011 130 F CB 1.233 40.271 39.000 0.062 0.000 1.226 130 F HN 0.391 nan 8.300 nan 0.000 0.491 131 D N 0.670 121.214 120.400 0.239 0.000 2.224 131 D HA 0.156 4.796 4.640 -0.000 0.000 0.205 131 D C 0.282 176.644 176.300 0.103 0.000 0.965 131 D CA 0.951 55.028 54.000 0.128 0.000 0.852 131 D CB 0.163 41.005 40.800 0.068 0.000 0.947 131 D HN 0.415 nan 8.370 nan 0.000 0.494 132 A N -0.247 122.651 122.820 0.130 0.000 2.574 132 A HA 0.573 4.893 4.320 -0.000 0.000 0.297 132 A C -1.343 176.261 177.584 0.034 0.000 1.062 132 A CA -0.583 51.485 52.037 0.051 0.000 0.686 132 A CB 1.782 20.770 19.000 -0.019 0.000 1.285 132 A HN -0.111 nan 8.150 nan 0.000 0.403 133 V N 2.345 122.263 119.914 0.008 0.000 2.709 133 V HA 0.668 4.788 4.120 -0.000 0.000 0.308 133 V C -0.489 175.590 176.094 -0.024 0.000 1.062 133 V CA -0.322 61.954 62.300 -0.040 0.000 0.901 133 V CB 1.600 33.413 31.823 -0.016 0.000 1.003 133 V HN 0.990 nan 8.190 nan 0.000 0.425 134 I N 1.165 121.712 120.570 -0.038 0.000 2.608 134 I HA 0.793 4.963 4.170 -0.000 0.000 0.295 134 I C -0.867 175.247 176.117 -0.005 0.000 1.049 134 I CA -0.405 60.890 61.300 -0.007 0.000 1.063 134 I CB 2.082 40.083 38.000 0.003 0.000 1.248 134 I HN 0.628 nan 8.210 nan 0.000 0.424 135 C N 7.668 126.964 119.300 -0.007 0.000 2.801 135 C HA 0.709 5.169 4.460 -0.000 0.000 0.296 135 C C -0.717 174.267 174.990 -0.009 0.000 1.054 135 C CA -0.214 58.801 59.018 -0.005 0.000 1.442 135 C CB -0.127 27.556 27.740 -0.096 0.000 1.860 135 C HN 0.695 nan 8.230 nan 0.000 0.459 136 L N 2.848 124.049 121.223 -0.037 0.000 2.271 136 L HA 0.858 5.198 4.340 -0.000 0.000 0.265 136 L C 1.264 177.941 176.870 -0.322 0.000 1.013 136 L CA 0.595 55.314 54.840 -0.203 0.000 0.820 136 L CB 0.670 42.573 42.059 -0.261 0.000 1.352 136 L HN 0.856 nan 8.230 nan 0.000 0.443 137 G N 1.542 109.818 108.800 -0.874 0.000 2.160 137 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.244 137 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.244 137 G C 0.524 175.478 174.900 0.089 0.000 1.022 137 G CA 0.539 45.197 45.100 -0.737 0.000 0.741 137 G HN 0.964 nan 8.290 nan 0.000 0.508 138 N N -1.445 117.336 118.700 0.134 0.000 2.727 138 N HA -0.188 4.552 4.740 -0.000 0.000 0.251 138 N C 1.208 176.996 175.510 0.463 0.000 1.040 138 N CA 1.601 54.857 53.050 0.344 0.000 0.712 138 N CB -1.142 37.585 38.487 0.400 0.000 0.912 138 N HN 0.596 nan 8.380 nan 0.000 0.545 139 S N -0.580 115.406 115.700 0.476 0.000 2.412 139 S HA 0.098 4.568 4.470 -0.000 0.000 0.223 139 S C 1.287 176.416 174.600 0.881 0.000 1.048 139 S CA 0.534 59.170 58.200 0.728 0.000 0.954 139 S CB -0.225 63.339 63.200 0.607 0.000 0.840 139 S HN 0.485 nan 8.310 nan 0.000 0.503 140 F N 3.067 123.233 119.950 0.361 0.000 2.161 140 F HA -0.107 4.420 4.527 -0.000 0.000 0.300 140 F C 2.257 178.339 175.800 0.469 0.000 1.089 140 F CA 0.981 59.109 58.000 0.213 0.000 1.282 140 F CB -0.449 38.515 39.000 -0.061 0.000 1.010 140 F HN 0.197 nan 8.300 nan 0.000 0.485 141 A N -1.013 122.155 122.820 0.580 0.000 2.131 141 A HA -0.254 4.066 4.320 -0.000 0.000 0.220 141 A C 1.700 179.551 177.584 0.445 0.000 1.158 141 A CA 1.873 54.249 52.037 0.564 0.000 0.665 141 A CB -1.323 18.049 19.000 0.619 0.000 0.795 141 A HN 0.655 nan 8.150 nan 0.000 0.460 142 H N -1.750 117.625 119.070 0.508 0.000 2.421 142 H HA 0.046 4.602 4.556 -0.000 0.000 0.298 142 H C 0.317 175.747 175.328 0.171 0.000 1.087 142 H CA 0.449 56.684 56.048 0.312 0.000 1.330 142 H CB -0.047 29.902 29.762 0.313 0.000 1.388 142 H HN 0.368 nan 8.280 nan 0.000 0.526 143 L N 3.581 124.952 121.223 0.246 0.000 2.534 143 L HA 0.062 4.402 4.340 -0.000 0.000 0.271 143 L C -2.072 174.934 176.870 0.228 0.000 1.178 143 L CA -1.651 53.272 54.840 0.138 0.000 0.907 143 L CB 0.354 42.373 42.059 -0.067 0.000 1.164 143 L HN 0.035 nan 8.230 nan 0.000 0.482 144 P HA 0.133 nan 4.420 nan 0.000 0.281 144 P C -0.621 176.671 177.300 -0.013 0.000 1.264 144 P CA -0.437 62.732 63.100 0.116 0.000 0.824 144 P CB 0.963 32.693 31.700 0.050 0.000 1.092 145 D N -0.160 120.209 120.400 -0.050 0.000 2.358 145 D HA -0.025 4.615 4.640 -0.000 0.000 0.224 145 D C 1.412 177.711 176.300 -0.001 0.000 1.123 145 D CA 0.218 54.101 54.000 -0.196 0.000 0.833 145 D CB -0.300 40.439 40.800 -0.101 0.000 0.946 145 D HN 0.236 nan 8.370 nan 0.000 0.505 146 S N 0.284 116.008 115.700 0.041 0.000 2.429 146 S HA -0.311 4.159 4.470 -0.000 0.000 0.251 146 S C 1.898 176.515 174.600 0.027 0.000 1.104 146 S CA 0.952 59.190 58.200 0.063 0.000 1.130 146 S CB -0.435 62.786 63.200 0.035 0.000 1.000 146 S HN 0.112 nan 8.310 nan 0.000 0.449 147 K N 1.681 122.074 120.400 -0.013 0.000 2.520 147 K HA -0.039 4.280 4.320 -0.000 0.000 0.197 147 K C 1.818 178.409 176.600 -0.014 0.000 1.043 147 K CA 0.954 57.230 56.287 -0.019 0.000 0.944 147 K CB -1.111 31.368 32.500 -0.035 0.000 0.770 147 K HN 0.783 nan 8.250 nan 0.000 0.480 148 G N 1.310 110.109 108.800 -0.001 0.000 2.454 148 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.225 148 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.225 148 G C -0.244 174.655 174.900 -0.002 0.000 1.138 148 G CA 0.407 45.509 45.100 0.003 0.000 0.667 148 G HN 0.521 nan 8.290 nan 0.000 0.512 149 D N 0.485 120.869 120.400 -0.027 0.000 2.228 149 D HA 0.552 5.192 4.640 -0.000 0.000 0.247 149 D C 0.647 176.886 176.300 -0.101 0.000 0.995 149 D CA -0.831 53.148 54.000 -0.035 0.000 0.903 149 D CB 0.905 41.692 40.800 -0.022 0.000 1.205 149 D HN 0.278 nan 8.370 nan 0.000 0.459 150 Q N 0.214 119.948 119.800 -0.111 0.000 2.408 150 Q HA -0.044 4.296 4.340 -0.000 0.000 0.214 150 Q C 1.294 177.222 176.000 -0.121 0.000 0.957 150 Q CA 0.099 55.764 55.803 -0.229 0.000 0.965 150 Q CB -0.202 28.503 28.738 -0.055 0.000 0.991 150 Q HN 0.618 nan 8.270 nan 0.000 0.505 151 S N 0.079 115.730 115.700 -0.082 0.000 2.368 151 S HA -0.315 4.155 4.470 -0.000 0.000 0.226 151 S C 1.469 176.067 174.600 -0.003 0.000 1.044 151 S CA 1.666 59.849 58.200 -0.029 0.000 1.062 151 S CB -0.237 62.948 63.200 -0.026 0.000 0.931 151 S HN 0.475 nan 8.310 nan 0.000 0.440 152 E N 0.958 121.135 120.200 -0.039 0.000 2.085 152 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 152 E C 2.018 178.713 176.600 0.159 0.000 0.994 152 E CA 1.678 58.096 56.400 0.031 0.000 0.801 152 E CB -0.512 29.183 29.700 -0.007 0.000 0.743 152 E HN 0.794 nan 8.360 nan 0.000 0.453 153 H N 0.093 119.196 119.070 0.054 0.000 2.293 153 H HA -0.017 4.539 4.556 -0.000 0.000 0.300 153 H C 2.296 177.721 175.328 0.162 0.000 1.082 153 H CA 0.989 57.134 56.048 0.163 0.000 1.308 153 H CB 0.071 29.909 29.762 0.126 0.000 1.375 153 H HN -0.001 nan 8.280 nan 0.000 0.495 154 R N 0.263 120.874 120.500 0.185 0.000 2.083 154 R HA -0.149 4.191 4.340 -0.000 0.000 0.237 154 R C 2.408 178.740 176.300 0.053 0.000 1.137 154 R CA 1.283 57.422 56.100 0.066 0.000 0.951 154 R CB -0.361 29.954 30.300 0.026 0.000 0.851 154 R HN 0.174 nan 8.270 nan 0.000 0.434 155 L N 0.667 121.935 121.223 0.075 0.000 1.970 155 L HA -0.161 4.179 4.340 -0.000 0.000 0.212 155 L C 2.283 179.212 176.870 0.099 0.000 1.071 155 L CA 2.241 57.120 54.840 0.066 0.000 0.751 155 L CB -0.770 41.330 42.059 0.068 0.000 0.889 155 L HN 0.166 nan 8.230 nan 0.000 0.432 156 A N -0.766 122.167 122.820 0.188 0.000 1.883 156 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 156 A C 2.193 179.890 177.584 0.189 0.000 1.186 156 A CA 2.027 54.232 52.037 0.279 0.000 0.624 156 A CB -1.062 18.209 19.000 0.451 0.000 0.822 156 A HN 0.457 nan 8.150 nan 0.000 0.444 157 L N -0.239 121.069 121.223 0.141 0.000 2.191 157 L HA -0.113 4.227 4.340 -0.000 0.000 0.212 157 L C 2.274 179.024 176.870 -0.200 0.000 1.103 157 L CA 2.224 56.977 54.840 -0.145 0.000 0.769 157 L CB -0.777 41.120 42.059 -0.269 0.000 0.908 157 L HN 0.571 nan 8.230 nan 0.000 0.438 158 K N -0.583 119.747 120.400 -0.115 0.000 2.007 158 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 158 K C 1.831 178.348 176.600 -0.139 0.000 1.047 158 K CA 1.536 57.729 56.287 -0.156 0.000 0.937 158 K CB -0.027 32.423 32.500 -0.083 0.000 0.718 158 K HN 0.389 nan 8.250 nan 0.000 0.438 159 N N 0.580 119.254 118.700 -0.044 0.000 2.069 159 N HA -0.161 4.579 4.740 -0.000 0.000 0.191 159 N C 1.907 177.401 175.510 -0.026 0.000 1.031 159 N CA 1.568 54.616 53.050 -0.003 0.000 0.852 159 N CB -0.144 38.385 38.487 0.071 0.000 1.018 159 N HN 0.129 nan 8.380 nan 0.000 0.423 160 I N 1.122 121.662 120.570 -0.050 0.000 2.163 160 I HA -0.297 3.873 4.170 -0.000 0.000 0.243 160 I C 2.448 178.485 176.117 -0.134 0.000 1.085 160 I CA 1.051 62.301 61.300 -0.084 0.000 1.347 160 I CB -0.314 37.585 38.000 -0.168 0.000 1.044 160 I HN 0.198 nan 8.210 nan 0.000 0.408 161 A N 0.094 122.732 122.820 -0.303 0.000 1.933 161 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 161 A C 2.421 179.834 177.584 -0.286 0.000 1.175 161 A CA 1.899 53.602 52.037 -0.556 0.000 0.628 161 A CB -0.838 17.323 19.000 -1.399 0.000 0.814 161 A HN 0.506 nan 8.150 nan 0.000 0.444 162 S N -0.775 114.812 115.700 -0.187 0.000 2.500 162 S HA -0.091 4.379 4.470 -0.000 0.000 0.239 162 S C 1.590 176.208 174.600 0.030 0.000 0.989 162 S CA 1.429 59.589 58.200 -0.067 0.000 0.951 162 S CB -0.478 62.698 63.200 -0.040 0.000 0.759 162 S HN 0.450 nan 8.310 nan 0.000 0.523 163 M N 1.318 120.958 119.600 0.066 0.000 2.502 163 M HA 0.249 4.729 4.480 -0.000 0.000 0.243 163 M C -0.058 176.392 176.300 0.251 0.000 1.130 163 M CA 0.214 55.634 55.300 0.201 0.000 1.055 163 M CB 0.105 32.828 32.600 0.204 0.000 1.457 163 M HN 0.100 nan 8.290 nan 0.000 0.488 164 V N 3.309 123.324 119.914 0.168 0.000 2.408 164 V HA 0.180 4.300 4.120 -0.000 0.000 0.267 164 V C 0.816 177.008 176.094 0.163 0.000 1.047 164 V CA -0.733 61.685 62.300 0.197 0.000 0.937 164 V CB 0.628 32.610 31.823 0.265 0.000 0.999 164 V HN 0.400 nan 8.190 nan 0.000 0.472 165 R N 6.485 127.072 120.500 0.145 0.000 2.643 165 R HA 0.198 4.538 4.340 -0.000 0.000 0.270 165 R C -2.612 173.746 176.300 0.097 0.000 1.061 165 R CA -1.230 54.928 56.100 0.097 0.000 1.107 165 R CB 0.523 30.868 30.300 0.075 0.000 0.999 165 R HN 0.358 nan 8.270 nan 0.000 0.460 166 P HA -0.007 nan 4.420 nan 0.000 0.266 166 P C 0.321 177.661 177.300 0.067 0.000 1.193 166 P CA 1.312 64.459 63.100 0.077 0.000 0.770 166 P CB 0.447 32.183 31.700 0.061 0.000 0.836 167 G N 1.212 110.048 108.800 0.060 0.000 2.189 167 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.267 167 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.267 167 G C 0.679 175.611 174.900 0.054 0.000 0.975 167 G CA 0.086 45.221 45.100 0.059 0.000 0.644 167 G HN 0.900 nan 8.290 nan 0.000 0.537 168 G N -1.149 107.683 108.800 0.053 0.000 2.588 168 G HA2 0.638 4.598 3.960 -0.000 0.000 0.281 168 G HA3 0.638 4.598 3.960 -0.000 0.000 0.281 168 G C -0.600 174.291 174.900 -0.015 0.000 1.236 168 G CA -0.441 44.685 45.100 0.043 0.000 0.969 168 G HN 0.571 nan 8.290 nan 0.000 0.504 169 L N -0.921 120.284 121.223 -0.030 0.000 2.341 169 L HA 0.691 5.031 4.340 -0.000 0.000 0.267 169 L C -0.743 176.128 176.870 0.002 0.000 1.009 169 L CA -0.924 53.863 54.840 -0.088 0.000 0.819 169 L CB 1.963 43.908 42.059 -0.190 0.000 1.323 169 L HN 0.439 nan 8.230 nan 0.000 0.425 170 L N 2.923 124.151 121.223 0.010 0.000 2.406 170 L HA 0.714 5.054 4.340 -0.000 0.000 0.272 170 L C -1.447 175.465 176.870 0.069 0.000 0.980 170 L CA -0.315 54.575 54.840 0.084 0.000 0.831 170 L CB 1.956 44.163 42.059 0.246 0.000 1.253 170 L HN 0.242 nan 8.230 nan 0.000 0.406 171 V N 6.992 126.950 119.914 0.073 0.000 2.325 171 V HA 0.510 4.630 4.120 -0.000 0.000 0.280 171 V C -0.291 175.848 176.094 0.075 0.000 1.016 171 V CA -0.327 62.041 62.300 0.113 0.000 0.818 171 V CB 1.247 33.178 31.823 0.181 0.000 1.019 171 V HN 0.728 nan 8.190 nan 0.000 0.434 172 I N 4.920 125.540 120.570 0.084 0.000 2.498 172 I HA 0.672 4.842 4.170 -0.000 0.000 0.290 172 I C -0.890 175.245 176.117 0.031 0.000 1.032 172 I CA -0.191 61.135 61.300 0.043 0.000 1.073 172 I CB 2.048 40.072 38.000 0.041 0.000 1.251 172 I HN 0.786 nan 8.210 nan 0.000 0.426 173 D N 5.837 126.207 120.400 -0.049 0.000 2.553 173 D HA 0.586 5.226 4.640 -0.000 0.000 0.249 173 D C -1.179 175.062 176.300 -0.099 0.000 1.062 173 D CA -0.231 53.688 54.000 -0.135 0.000 1.085 173 D CB 1.201 41.920 40.800 -0.134 0.000 1.350 173 D HN 0.655 nan 8.370 nan 0.000 0.575 174 H N -3.166 115.913 119.070 0.016 0.000 3.060 174 H HA 0.412 4.968 4.556 -0.000 0.000 0.330 174 H C -0.748 174.631 175.328 0.086 0.000 1.305 174 H CA -0.992 55.100 56.048 0.074 0.000 1.209 174 H CB 0.873 30.596 29.762 -0.064 0.000 1.913 174 H HN 0.347 nan 8.280 nan 0.000 0.534 175 R N 0.891 121.445 120.500 0.089 0.000 2.811 175 R HA -0.035 4.305 4.340 -0.000 0.000 0.265 175 R C 0.335 176.396 176.300 -0.399 0.000 1.026 175 R CA 0.049 55.879 56.100 -0.450 0.000 1.142 175 R CB 0.274 30.037 30.300 -0.895 0.000 1.027 175 R HN 0.681 nan 8.270 nan 0.000 0.465 176 N N 1.538 119.979 118.700 -0.432 0.000 2.448 176 N HA -0.020 4.720 4.740 -0.000 0.000 0.250 176 N C -0.187 175.264 175.510 -0.098 0.000 1.136 176 N CA -0.157 52.831 53.050 -0.104 0.000 0.953 176 N CB 0.380 38.663 38.487 -0.341 0.000 1.251 176 N HN 0.469 nan 8.380 nan 0.000 0.502 177 Y N 1.871 122.278 120.300 0.177 0.000 2.517 177 Y HA 0.053 4.603 4.550 -0.000 0.000 0.281 177 Y C 1.204 177.164 175.900 0.101 0.000 1.125 177 Y CA 0.139 58.295 58.100 0.092 0.000 1.283 177 Y CB 0.282 38.760 38.460 0.031 0.000 1.042 177 Y HN 0.568 nan 8.280 nan 0.000 0.547 178 D N -1.148 119.424 120.400 0.288 0.000 2.218 178 D HA -0.220 4.420 4.640 -0.000 0.000 0.204 178 D C 1.597 178.013 176.300 0.193 0.000 0.976 178 D CA 1.296 55.427 54.000 0.218 0.000 0.853 178 D CB -0.217 40.724 40.800 0.236 0.000 0.939 178 D HN 0.443 nan 8.370 nan 0.000 0.481 179 Y N 0.290 120.631 120.300 0.068 0.000 2.343 179 Y HA 0.150 4.700 4.550 -0.000 0.000 0.294 179 Y C 1.797 177.697 175.900 0.001 0.000 1.122 179 Y CA 0.604 58.710 58.100 0.011 0.000 1.173 179 Y CB -0.037 38.394 38.460 -0.050 0.000 1.077 179 Y HN -0.124 nan 8.280 nan 0.000 0.542 180 I N -0.306 120.330 120.570 0.110 0.000 2.226 180 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 180 I C 1.920 178.007 176.117 -0.050 0.000 1.100 180 I CA 0.920 62.230 61.300 0.017 0.000 1.374 180 I CB -0.301 37.789 38.000 0.149 0.000 1.057 180 I HN 0.265 nan 8.210 nan 0.000 0.413 181 L N 0.255 121.489 121.223 0.018 0.000 2.046 181 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 181 L C 2.794 179.622 176.870 -0.070 0.000 1.077 181 L CA 2.037 56.868 54.840 -0.015 0.000 0.747 181 L CB -1.183 40.884 42.059 0.014 0.000 0.896 181 L HN 0.286 nan 8.230 nan 0.000 0.432 182 S N -1.350 114.289 115.700 -0.102 0.000 2.355 182 S HA -0.165 4.305 4.470 -0.000 0.000 0.222 182 S C 1.956 176.433 174.600 -0.205 0.000 1.031 182 S CA 1.861 59.982 58.200 -0.131 0.000 0.993 182 S CB -0.370 62.762 63.200 -0.114 0.000 0.859 182 S HN 0.597 nan 8.310 nan 0.000 0.453 183 T N -3.128 111.206 114.554 -0.367 0.000 3.060 183 T HA 0.425 4.775 4.350 -0.000 0.000 0.249 183 T C 1.646 176.213 174.700 -0.221 0.000 1.079 183 T CA 1.013 62.901 62.100 -0.353 0.000 1.013 183 T CB -0.278 68.219 68.868 -0.618 0.000 0.975 183 T HN 1.160 nan 8.240 nan 0.000 0.518 184 G N 0.346 109.041 108.800 -0.176 0.000 2.196 184 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.268 184 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.268 184 G C 0.242 175.091 174.900 -0.085 0.000 0.975 184 G CA 0.201 45.239 45.100 -0.103 0.000 0.648 184 G HN 0.765 nan 8.290 nan 0.000 0.538 185 C N 0.560 119.793 119.300 -0.111 0.000 2.563 185 C HA 0.871 5.331 4.460 -0.000 0.000 0.314 185 C C 0.804 175.798 174.990 0.006 0.000 1.199 185 C CA -0.227 58.759 59.018 -0.053 0.000 1.564 185 C CB 1.388 29.101 27.740 -0.044 0.000 2.173 185 C HN 1.070 nan 8.230 nan 0.000 0.485 186 A N 4.282 127.118 122.820 0.027 0.000 2.354 186 A HA 0.685 5.005 4.320 -0.000 0.000 0.269 186 A C -2.210 175.418 177.584 0.073 0.000 1.109 186 A CA -0.786 51.283 52.037 0.054 0.000 0.800 186 A CB -0.169 18.831 19.000 -0.000 0.000 1.045 186 A HN 0.742 nan 8.150 nan 0.000 0.489 187 P HA 0.227 nan 4.420 nan 0.000 0.265 187 P C -2.562 174.730 177.300 -0.013 0.000 1.193 187 P CA -0.416 62.675 63.100 -0.016 0.000 0.765 187 P CB -0.119 31.460 31.700 -0.202 0.000 0.823 188 P HA 0.407 nan 4.420 nan 0.000 0.283 188 P C 0.498 177.808 177.300 0.017 0.000 1.271 188 P CA 0.162 63.271 63.100 0.015 0.000 0.841 188 P CB 1.046 32.755 31.700 0.014 0.000 1.122 189 G N 1.648 110.473 108.800 0.042 0.000 2.528 189 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.262 189 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.262 189 G C -0.736 174.195 174.900 0.052 0.000 1.200 189 G CA 0.231 45.359 45.100 0.046 0.000 0.951 189 G HN 0.968 nan 8.290 nan 0.000 0.566 190 K N 0.314 120.735 120.400 0.036 0.000 2.569 190 K HA 0.336 4.656 4.320 -0.000 0.000 0.280 190 K C -0.021 176.603 176.600 0.041 0.000 0.984 190 K CA 1.120 57.428 56.287 0.034 0.000 1.064 190 K CB 0.229 32.741 32.500 0.019 0.000 0.866 190 K HN 0.949 nan 8.250 nan 0.000 0.492 191 N N 1.658 120.395 118.700 0.061 0.000 2.371 191 N HA 0.213 4.953 4.740 -0.000 0.000 0.280 191 N C 0.280 175.824 175.510 0.058 0.000 1.084 191 N CA -0.849 52.265 53.050 0.107 0.000 0.892 191 N CB 1.153 39.773 38.487 0.223 0.000 1.653 191 N HN 0.743 nan 8.380 nan 0.000 0.480 192 I N -0.057 120.522 120.570 0.015 0.000 2.454 192 I HA -0.103 4.067 4.170 -0.000 0.000 0.254 192 I C 0.564 176.571 176.117 -0.183 0.000 1.156 192 I CA 1.185 62.415 61.300 -0.116 0.000 1.433 192 I CB -0.202 37.668 38.000 -0.216 0.000 1.082 192 I HN 0.562 nan 8.210 nan 0.000 0.432 193 Y N -0.428 119.756 120.300 -0.193 0.000 2.479 193 Y HA 0.201 4.751 4.550 -0.000 0.000 0.283 193 Y C 0.113 175.441 175.900 -0.954 0.000 1.109 193 Y CA -0.469 57.252 58.100 -0.632 0.000 1.239 193 Y CB 0.462 38.308 38.460 -1.023 0.000 1.108 193 Y HN 0.046 nan 8.280 nan 0.000 0.548 194 Y N 1.060 121.353 120.300 -0.011 0.000 2.488 194 Y HA 0.329 4.879 4.550 -0.000 0.000 0.330 194 Y C -1.020 174.779 175.900 -0.168 0.000 1.013 194 Y CA -1.492 56.421 58.100 -0.312 0.000 1.304 194 Y CB 0.609 38.561 38.460 -0.846 0.000 1.098 194 Y HN -0.156 nan 8.280 nan 0.000 0.498 195 K N 1.108 121.489 120.400 -0.032 0.000 2.527 195 K HA 0.701 5.021 4.320 -0.000 0.000 0.240 195 K C -0.681 175.925 176.600 0.010 0.000 0.989 195 K CA -0.755 55.537 56.287 0.008 0.000 0.985 195 K CB 1.954 34.453 32.500 -0.001 0.000 1.221 195 K HN 0.315 nan 8.250 nan 0.000 0.458 196 S N 1.877 117.602 115.700 0.042 0.000 2.614 196 S HA 0.161 4.631 4.470 -0.000 0.000 0.275 196 S C -0.338 174.311 174.600 0.082 0.000 1.161 196 S CA -0.759 57.474 58.200 0.056 0.000 0.969 196 S CB 1.017 64.256 63.200 0.066 0.000 1.059 196 S HN 0.570 nan 8.310 nan 0.000 0.482 197 D N 3.477 123.919 120.400 0.069 0.000 2.371 197 D HA -0.044 4.596 4.640 -0.000 0.000 0.221 197 D C 1.440 177.799 176.300 0.098 0.000 0.986 197 D CA 0.406 54.451 54.000 0.075 0.000 0.899 197 D CB 0.220 41.054 40.800 0.056 0.000 0.902 197 D HN 0.332 nan 8.370 nan 0.000 0.530 198 L N 0.731 122.019 121.223 0.108 0.000 2.156 198 L HA -0.022 4.318 4.340 -0.000 0.000 0.208 198 L C 0.943 177.921 176.870 0.181 0.000 1.095 198 L CA 1.163 56.081 54.840 0.130 0.000 0.770 198 L CB -0.702 41.428 42.059 0.117 0.000 0.914 198 L HN -0.184 nan 8.230 nan 0.000 0.439 199 T N 0.996 115.666 114.554 0.192 0.000 2.775 199 T HA 0.025 4.375 4.350 -0.000 0.000 0.281 199 T C 1.327 176.123 174.700 0.160 0.000 0.908 199 T CA -0.246 61.981 62.100 0.213 0.000 1.123 199 T CB 0.391 69.435 68.868 0.293 0.000 0.879 199 T HN 0.048 nan 8.240 nan 0.000 0.547 200 K N 2.099 122.589 120.400 0.149 0.000 2.116 200 K HA 0.099 4.419 4.320 -0.000 0.000 0.203 200 K C 0.631 177.241 176.600 0.017 0.000 1.052 200 K CA 0.779 57.119 56.287 0.089 0.000 0.952 200 K CB 0.171 32.719 32.500 0.081 0.000 0.729 200 K HN 0.657 nan 8.250 nan 0.000 0.446 201 D N -1.324 119.070 120.400 -0.010 0.000 2.661 201 D HA 0.422 5.062 4.640 -0.000 0.000 0.228 201 D C -1.537 174.712 176.300 -0.083 0.000 1.210 201 D CA -0.516 53.452 54.000 -0.053 0.000 0.826 201 D CB 1.685 42.422 40.800 -0.104 0.000 1.542 201 D HN -0.128 nan 8.370 nan 0.000 0.447 202 I N 2.358 122.862 120.570 -0.109 0.000 2.529 202 I HA 0.233 4.403 4.170 -0.000 0.000 0.284 202 I C -0.788 175.213 176.117 -0.193 0.000 1.088 202 I CA -0.487 60.681 61.300 -0.219 0.000 1.062 202 I CB 2.217 40.119 38.000 -0.163 0.000 1.218 202 I HN 0.299 nan 8.210 nan 0.000 0.442 203 T N 4.281 118.698 114.554 -0.227 0.000 2.753 203 T HA 0.275 4.625 4.350 -0.000 0.000 0.297 203 T C 0.207 174.816 174.700 -0.152 0.000 0.981 203 T CA -0.234 61.772 62.100 -0.157 0.000 0.956 203 T CB 0.851 69.638 68.868 -0.136 0.000 0.936 203 T HN 0.422 nan 8.240 nan 0.000 0.463 204 T N 3.126 117.618 114.554 -0.103 0.000 2.907 204 T HA 0.349 4.699 4.350 -0.000 0.000 0.298 204 T C 0.262 174.929 174.700 -0.054 0.000 1.017 204 T CA -0.397 61.662 62.100 -0.067 0.000 1.118 204 T CB 0.678 69.525 68.868 -0.036 0.000 0.948 204 T HN 0.399 nan 8.240 nan 0.000 0.531 205 S N 2.095 117.773 115.700 -0.037 0.000 2.746 205 S HA 0.390 4.860 4.470 -0.000 0.000 0.273 205 S C -0.311 174.274 174.600 -0.024 0.000 1.172 205 S CA -0.723 57.456 58.200 -0.035 0.000 1.116 205 S CB 0.727 63.902 63.200 -0.041 0.000 1.057 205 S HN 0.515 nan 8.310 nan 0.000 0.483 206 V N 4.363 124.261 119.914 -0.027 0.000 2.432 206 V HA 0.477 4.597 4.120 -0.000 0.000 0.275 206 V C -0.173 175.904 176.094 -0.028 0.000 1.043 206 V CA -0.689 61.593 62.300 -0.031 0.000 0.925 206 V CB 1.047 32.850 31.823 -0.034 0.000 0.985 206 V HN 0.691 nan 8.190 nan 0.000 0.466 207 L N 5.080 126.287 121.223 -0.027 0.000 2.316 207 L HA 0.629 4.969 4.340 -0.000 0.000 0.280 207 L C 0.068 176.946 176.870 0.012 0.000 1.006 207 L CA 0.464 55.303 54.840 -0.001 0.000 0.836 207 L CB 1.746 43.821 42.059 0.025 0.000 1.221 207 L HN 0.686 nan 8.230 nan 0.000 0.418 208 T N 4.778 119.332 114.554 0.000 0.000 2.770 208 T HA 0.416 4.766 4.350 -0.000 0.000 0.297 208 T C -0.278 174.416 174.700 -0.010 0.000 0.997 208 T CA -0.316 61.782 62.100 -0.003 0.000 0.949 208 T CB 1.003 69.860 68.868 -0.019 0.000 0.941 208 T HN 0.319 nan 8.240 nan 0.000 0.457 209 V N 5.741 125.644 119.914 -0.019 0.000 2.488 209 V HA 0.233 4.353 4.120 -0.000 0.000 0.277 209 V C 1.138 177.198 176.094 -0.056 0.000 1.046 209 V CA -0.055 62.201 62.300 -0.074 0.000 0.986 209 V CB -0.185 31.518 31.823 -0.200 0.000 0.989 209 V HN 1.057 nan 8.190 nan 0.000 0.475 210 N N 3.179 121.850 118.700 -0.048 0.000 1.222 210 N HA -0.322 4.418 4.740 -0.000 0.000 0.134 210 N C 0.942 176.437 175.510 -0.025 0.000 0.787 210 N CA 1.582 54.611 53.050 -0.034 0.000 0.929 210 N CB -0.678 37.787 38.487 -0.035 0.000 1.170 210 N HN 0.813 nan 8.380 nan 0.000 0.541 211 N N 1.108 119.797 118.700 -0.019 0.000 2.214 211 N HA 0.006 4.746 4.740 -0.000 0.000 0.214 211 N C -1.042 174.461 175.510 -0.012 0.000 1.132 211 N CA -0.102 52.940 53.050 -0.014 0.000 0.856 211 N CB 0.283 38.764 38.487 -0.010 0.000 1.020 211 N HN 0.213 nan 8.380 nan 0.000 0.509 212 K N 1.094 121.487 120.400 -0.012 0.000 2.182 212 K HA 0.361 4.680 4.320 -0.000 0.000 0.262 212 K C -0.922 175.668 176.600 -0.017 0.000 0.957 212 K CA -0.337 55.946 56.287 -0.007 0.000 0.842 212 K CB 1.694 34.201 32.500 0.011 0.000 1.099 212 K HN -0.097 nan 8.250 nan 0.000 0.438 213 A N 3.180 125.970 122.820 -0.050 0.000 2.524 213 A HA 0.036 4.356 4.320 -0.000 0.000 0.250 213 A C 0.359 177.865 177.584 -0.131 0.000 1.078 213 A CA 0.213 52.193 52.037 -0.096 0.000 0.761 213 A CB -0.195 18.718 19.000 -0.145 0.000 1.012 213 A HN 1.000 nan 8.150 nan 0.000 0.500 214 H N 1.869 120.813 119.070 -0.210 0.000 2.695 214 H HA 0.479 5.035 4.556 -0.000 0.000 0.267 214 H C 0.093 175.270 175.328 -0.252 0.000 0.973 214 H CA 1.120 57.042 56.048 -0.209 0.000 1.223 214 H CB 0.295 30.008 29.762 -0.082 0.000 1.442 214 H HN 0.693 nan 8.280 nan 0.000 0.478 215 M N 0.525 119.965 119.600 -0.266 0.000 2.426 215 M HA 0.409 4.889 4.480 -0.000 0.000 0.289 215 M C -2.214 173.997 176.300 -0.149 0.000 1.168 215 M CA -0.775 54.360 55.300 -0.275 0.000 0.933 215 M CB 1.956 34.406 32.600 -0.250 0.000 1.750 215 M HN -0.159 nan 8.290 nan 0.000 0.494 216 V N 2.988 122.839 119.914 -0.106 0.000 2.378 216 V HA 0.547 4.667 4.120 -0.000 0.000 0.288 216 V C -0.383 175.759 176.094 0.079 0.000 1.016 216 V CA -0.355 61.950 62.300 0.010 0.000 0.840 216 V CB 1.740 33.614 31.823 0.085 0.000 0.994 216 V HN 0.925 nan 8.190 nan 0.000 0.431 217 T N 6.882 121.454 114.554 0.032 0.000 2.770 217 T HA 0.631 4.981 4.350 -0.000 0.000 0.283 217 T C -0.344 174.351 174.700 -0.008 0.000 0.988 217 T CA -0.254 61.849 62.100 0.006 0.000 0.957 217 T CB 0.744 69.592 68.868 -0.033 0.000 0.930 217 T HN 0.339 nan 8.240 nan 0.000 0.443 218 L N 3.234 124.453 121.223 -0.006 0.000 2.325 218 L HA 0.545 4.885 4.340 -0.000 0.000 0.278 218 L C -0.076 176.570 176.870 -0.373 0.000 1.023 218 L CA -0.848 53.859 54.840 -0.222 0.000 0.811 218 L CB 1.314 43.192 42.059 -0.301 0.000 1.249 218 L HN 0.516 nan 8.230 nan 0.000 0.431 219 D N 2.550 122.678 120.400 -0.453 0.000 2.453 219 D HA 0.294 4.934 4.640 -0.000 0.000 0.238 219 D C -0.992 174.997 176.300 -0.518 0.000 1.088 219 D CA -0.252 53.529 54.000 -0.364 0.000 0.854 219 D CB 1.501 42.178 40.800 -0.206 0.000 1.076 219 D HN 0.205 nan 8.370 nan 0.000 0.533 220 Y N 0.417 120.390 120.300 -0.546 0.000 2.320 220 Y HA 0.317 4.867 4.550 -0.000 0.000 0.324 220 Y C 1.109 176.675 175.900 -0.556 0.000 1.190 220 Y CA -0.458 57.231 58.100 -0.684 0.000 1.215 220 Y CB 1.250 38.941 38.460 -1.283 0.000 1.221 220 Y HN 0.011 nan 8.280 nan 0.000 0.486 221 T N 2.376 116.833 114.554 -0.163 0.000 3.009 221 T HA 0.439 4.789 4.350 -0.000 0.000 0.346 221 T C -1.001 173.747 174.700 0.080 0.000 1.092 221 T CA -0.623 61.439 62.100 -0.064 0.000 1.080 221 T CB 0.071 68.865 68.868 -0.125 0.000 1.037 221 T HN 0.317 nan 8.240 nan 0.000 0.487 222 V N 3.377 123.393 119.914 0.170 0.000 2.398 222 V HA 0.391 4.511 4.120 -0.000 0.000 0.286 222 V C 0.391 176.672 176.094 0.313 0.000 1.026 222 V CA -0.936 61.516 62.300 0.252 0.000 0.868 222 V CB 1.707 33.695 31.823 0.276 0.000 0.982 222 V HN 0.776 nan 8.190 nan 0.000 0.443 223 Q N 3.402 123.389 119.800 0.311 0.000 2.296 223 Q HA 0.267 4.607 4.340 -0.000 0.000 0.263 223 Q C -0.714 175.288 176.000 0.003 0.000 1.026 223 Q CA -0.229 55.630 55.803 0.093 0.000 0.912 223 Q CB 1.309 30.038 28.738 -0.016 0.000 1.198 223 Q HN 0.627 nan 8.270 nan 0.000 0.407 224 V N 8.214 128.104 119.914 -0.040 0.000 2.508 224 V HA 0.112 4.232 4.120 -0.000 0.000 0.281 224 V C -2.001 174.056 176.094 -0.063 0.000 1.041 224 V CA -1.378 60.916 62.300 -0.010 0.000 1.016 224 V CB 0.882 32.710 31.823 0.008 0.000 0.984 224 V HN 0.802 nan 8.190 nan 0.000 0.478 225 P HA 0.103 nan 4.420 nan 0.000 0.258 225 P C 0.935 178.207 177.300 -0.048 0.000 1.172 225 P CA 1.867 64.947 63.100 -0.034 0.000 0.762 225 P CB 0.136 31.834 31.700 -0.003 0.000 0.764 226 G N 4.344 113.100 108.800 -0.073 0.000 4.163 226 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.300 226 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.300 226 G C 0.731 175.574 174.900 -0.096 0.000 1.488 226 G CA 0.575 45.634 45.100 -0.068 0.000 1.052 226 G HN 1.045 nan 8.290 nan 0.000 0.687 227 A N -0.050 122.730 122.820 -0.067 0.000 2.799 227 A HA 0.440 4.760 4.320 -0.000 0.000 0.287 227 A C 1.901 179.454 177.584 -0.051 0.000 1.484 227 A CA 2.082 54.083 52.037 -0.060 0.000 0.813 227 A CB -1.589 17.353 19.000 -0.097 0.000 1.009 227 A HN 3.054 nan 8.150 nan 0.000 0.545 228 G N -2.230 106.547 108.800 -0.039 0.000 2.368 228 G HA2 0.583 4.543 3.960 -0.000 0.000 0.301 228 G HA3 0.583 4.543 3.960 -0.000 0.000 0.301 228 G C -0.541 174.346 174.900 -0.020 0.000 1.640 228 G CA 0.089 45.175 45.100 -0.024 0.000 0.941 228 G HN 1.485 nan 8.290 nan 0.000 0.695 229 R N 0.981 121.476 120.500 -0.009 0.000 2.896 229 R HA 0.477 4.817 4.340 -0.000 0.000 0.283 229 R C 0.445 176.742 176.300 -0.005 0.000 1.201 229 R CA -0.229 55.868 56.100 -0.005 0.000 1.178 229 R CB 0.328 30.628 30.300 0.001 0.000 1.152 229 R HN 0.475 nan 8.270 nan 0.000 0.590 230 D N -0.509 119.890 120.400 -0.001 0.000 2.520 230 D HA -0.011 4.629 4.640 -0.000 0.000 0.243 230 D C 0.687 176.990 176.300 0.005 0.000 1.160 230 D CA 1.894 55.895 54.000 0.001 0.000 0.877 230 D CB 0.435 41.237 40.800 0.004 0.000 1.150 230 D HN 0.750 nan 8.370 nan 0.000 0.494 231 G N 2.463 111.268 108.800 0.007 0.000 2.232 231 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.226 231 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.226 231 G C 0.121 175.032 174.900 0.018 0.000 0.996 231 G CA 0.236 45.344 45.100 0.014 0.000 0.626 231 G HN 1.090 nan 8.290 nan 0.000 0.509 232 A N 1.456 124.281 122.820 0.009 0.000 2.363 232 A HA 0.821 5.141 4.320 -0.000 0.000 0.296 232 A C -2.674 174.897 177.584 -0.021 0.000 1.237 232 A CA -1.123 50.920 52.037 0.010 0.000 0.773 232 A CB 2.060 21.067 19.000 0.012 0.000 1.153 232 A HN 0.191 nan 8.150 nan 0.000 0.473 233 P HA 0.622 nan 4.420 nan 0.000 0.285 233 P C 0.036 177.170 177.300 -0.276 0.000 1.269 233 P CA -0.259 62.738 63.100 -0.172 0.000 0.844 233 P CB 2.011 33.606 31.700 -0.174 0.000 1.094 234 G N 0.535 109.054 108.800 -0.469 0.000 2.524 234 G HA2 0.701 4.661 3.960 -0.000 0.000 0.310 234 G HA3 0.701 4.661 3.960 -0.000 0.000 0.310 234 G C -1.649 172.865 174.900 -0.643 0.000 1.279 234 G CA -0.507 44.366 45.100 -0.378 0.000 0.974 234 G HN 0.283 nan 8.290 nan 0.000 0.484 235 F N 0.015 119.992 119.950 0.046 0.000 2.631 235 F HA 0.773 5.300 4.527 -0.000 0.000 0.328 235 F C 0.486 176.329 175.800 0.071 0.000 1.067 235 F CA -1.059 56.974 58.000 0.056 0.000 0.969 235 F CB 2.627 41.652 39.000 0.042 0.000 1.332 235 F HN 0.490 nan 8.300 nan 0.000 0.490 236 S N 0.959 116.841 115.700 0.305 0.000 2.521 236 S HA 0.668 5.138 4.470 -0.000 0.000 0.295 236 S C -1.420 173.331 174.600 0.253 0.000 1.098 236 S CA -0.777 57.575 58.200 0.252 0.000 0.999 236 S CB 1.000 64.352 63.200 0.254 0.000 1.034 236 S HN 0.618 nan 8.310 nan 0.000 0.483 237 K N 3.298 123.826 120.400 0.213 0.000 2.376 237 K HA 0.620 4.940 4.320 -0.000 0.000 0.257 237 K C -1.242 175.486 176.600 0.212 0.000 0.939 237 K CA -0.575 55.779 56.287 0.112 0.000 0.809 237 K CB 1.458 33.983 32.500 0.042 0.000 1.121 237 K HN 0.672 nan 8.250 nan 0.000 0.425 238 F N -0.602 119.396 119.950 0.079 0.000 2.626 238 F HA 0.621 5.148 4.527 -0.000 0.000 0.311 238 F C -0.974 174.905 175.800 0.131 0.000 1.088 238 F CA -1.310 56.729 58.000 0.066 0.000 0.949 238 F CB 1.507 40.525 39.000 0.031 0.000 1.322 238 F HN 0.356 nan 8.300 nan 0.000 0.461 239 R N 2.416 123.068 120.500 0.253 0.000 2.686 239 R HA 0.788 5.128 4.340 -0.000 0.000 0.286 239 R C -2.409 173.996 176.300 0.175 0.000 0.969 239 R CA -0.676 55.517 56.100 0.154 0.000 0.898 239 R CB 1.889 32.208 30.300 0.032 0.000 1.183 239 R HN 0.763 nan 8.270 nan 0.000 0.456 240 L N 1.923 123.264 121.223 0.197 0.000 2.401 240 L HA 0.507 4.847 4.340 -0.000 0.000 0.266 240 L C -0.840 175.894 176.870 -0.228 0.000 0.991 240 L CA -0.536 54.328 54.840 0.041 0.000 0.818 240 L CB 2.379 44.620 42.059 0.303 0.000 1.321 240 L HN 0.797 nan 8.230 nan 0.000 0.413 241 S N 2.130 117.600 115.700 -0.383 0.000 2.500 241 S HA 0.840 5.310 4.470 -0.000 0.000 0.301 241 S C -1.173 173.088 174.600 -0.565 0.000 1.092 241 S CA -0.665 57.315 58.200 -0.366 0.000 1.030 241 S CB 1.395 64.511 63.200 -0.140 0.000 1.031 241 S HN 0.331 nan 8.310 nan 0.000 0.483 242 Y N 0.119 120.430 120.300 0.018 0.000 2.570 242 Y HA 0.511 5.061 4.550 -0.000 0.000 0.345 242 Y C -0.575 175.244 175.900 -0.135 0.000 1.014 242 Y CA -1.403 56.685 58.100 -0.021 0.000 1.063 242 Y CB 0.966 39.452 38.460 0.044 0.000 1.272 242 Y HN 0.757 nan 8.280 nan 0.000 0.477 243 Y N 4.767 125.002 120.300 -0.108 0.000 2.327 243 Y HA 0.424 4.974 4.550 -0.000 0.000 0.336 243 Y C -2.483 173.026 175.900 -0.652 0.000 1.035 243 Y CA -2.864 55.038 58.100 -0.330 0.000 1.165 243 Y CB 1.316 39.597 38.460 -0.297 0.000 1.181 243 Y HN 0.270 nan 8.280 nan 0.000 0.494 244 P HA 0.103 nan 4.420 nan 0.000 0.273 244 P C -1.442 175.507 177.300 -0.585 0.000 1.428 244 P CA 0.198 62.620 63.100 -1.129 0.000 0.995 244 P CB -0.299 30.999 31.700 -0.669 0.000 1.286 245 H N 1.494 120.448 119.070 -0.193 0.000 2.864 245 H HA 0.164 4.720 4.556 -0.000 0.000 0.281 245 H C 0.429 175.785 175.328 0.047 0.000 1.093 245 H CA -0.066 56.054 56.048 0.120 0.000 1.453 245 H CB 0.166 30.012 29.762 0.140 0.000 1.462 245 H HN 0.399 nan 8.280 nan 0.000 0.480 246 C N 4.539 123.962 119.300 0.206 0.000 2.644 246 C HA -0.058 4.402 4.460 -0.000 0.000 0.417 246 C C 2.052 177.136 174.990 0.157 0.000 1.304 246 C CA -0.414 58.702 59.018 0.163 0.000 2.035 246 C CB -0.159 27.659 27.740 0.130 0.000 2.673 246 C HN 0.865 nan 8.230 nan 0.000 0.602 247 L N 5.110 126.392 121.223 0.098 0.000 1.965 247 L HA -0.216 4.124 4.340 -0.000 0.000 0.226 247 L C 2.498 179.454 176.870 0.144 0.000 1.083 247 L CA 2.898 57.763 54.840 0.041 0.000 0.790 247 L CB -1.363 40.465 42.059 -0.386 0.000 0.898 247 L HN 0.821 nan 8.230 nan 0.000 0.439 248 A N -1.496 121.375 122.820 0.085 0.000 1.915 248 A HA -0.346 3.974 4.320 -0.000 0.000 0.220 248 A C 2.557 180.206 177.584 0.108 0.000 1.198 248 A CA 2.887 54.979 52.037 0.092 0.000 0.647 248 A CB -1.445 17.599 19.000 0.073 0.000 0.825 248 A HN 0.681 nan 8.150 nan 0.000 0.456 249 S N -2.017 113.768 115.700 0.141 0.000 2.356 249 S HA -0.147 4.323 4.470 -0.000 0.000 0.223 249 S C 1.782 176.458 174.600 0.127 0.000 1.032 249 S CA 1.543 59.831 58.200 0.146 0.000 1.005 249 S CB -0.506 62.822 63.200 0.214 0.000 0.867 249 S HN 0.537 nan 8.310 nan 0.000 0.449 250 F N 2.158 122.128 119.950 0.034 0.000 2.102 250 F HA -0.063 4.463 4.527 -0.000 0.000 0.298 250 F C 2.539 178.215 175.800 -0.207 0.000 1.105 250 F CA 2.045 59.980 58.000 -0.110 0.000 1.239 250 F CB -0.956 38.008 39.000 -0.060 0.000 0.991 250 F HN 0.190 nan 8.300 nan 0.000 0.474 251 T N -0.300 114.318 114.554 0.106 0.000 2.665 251 T HA -0.315 4.035 4.350 -0.000 0.000 0.268 251 T C 1.878 176.419 174.700 -0.265 0.000 1.035 251 T CA 1.903 63.951 62.100 -0.087 0.000 1.151 251 T CB -0.453 68.442 68.868 0.046 0.000 0.862 251 T HN 0.457 nan 8.240 nan 0.000 0.438 252 E N 0.035 120.151 120.200 -0.140 0.000 2.047 252 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 252 E C 2.191 178.687 176.600 -0.172 0.000 0.987 252 E CA 0.745 57.070 56.400 -0.125 0.000 0.799 252 E CB -0.131 29.540 29.700 -0.047 0.000 0.752 252 E HN 0.205 nan 8.360 nan 0.000 0.449 253 L N 0.688 121.772 121.223 -0.232 0.000 1.994 253 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 253 L C 2.527 179.163 176.870 -0.389 0.000 1.071 253 L CA 1.373 56.034 54.840 -0.298 0.000 0.745 253 L CB -1.006 40.822 42.059 -0.386 0.000 0.892 253 L HN 0.127 nan 8.230 nan 0.000 0.431 254 V N -0.768 118.783 119.914 -0.605 0.000 2.343 254 V HA -0.342 3.778 4.120 -0.000 0.000 0.247 254 V C 2.509 178.550 176.094 -0.088 0.000 1.051 254 V CA 1.916 63.937 62.300 -0.466 0.000 1.036 254 V CB -0.183 31.305 31.823 -0.558 0.000 0.654 254 V HN 0.625 nan 8.190 nan 0.000 0.451 255 Q N -0.574 119.142 119.800 -0.140 0.000 2.084 255 Q HA -0.272 4.068 4.340 -0.000 0.000 0.202 255 Q C 2.261 178.293 176.000 0.054 0.000 0.978 255 Q CA 1.978 57.766 55.803 -0.024 0.000 0.844 255 Q CB -0.252 28.402 28.738 -0.140 0.000 0.898 255 Q HN 0.829 nan 8.270 nan 0.000 0.426 256 E N 0.599 120.778 120.200 -0.036 0.000 2.153 256 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 256 E C 1.743 178.325 176.600 -0.030 0.000 0.988 256 E CA 0.913 57.296 56.400 -0.028 0.000 0.811 256 E CB -0.051 29.613 29.700 -0.060 0.000 0.746 256 E HN 0.309 nan 8.360 nan 0.000 0.466 257 A N 0.050 122.827 122.820 -0.072 0.000 2.070 257 A HA -0.095 4.225 4.320 -0.000 0.000 0.220 257 A C 1.363 178.772 177.584 -0.292 0.000 1.159 257 A CA 0.801 52.715 52.037 -0.205 0.000 0.656 257 A CB -0.504 18.296 19.000 -0.333 0.000 0.800 257 A HN 0.366 nan 8.150 nan 0.000 0.453 258 F N -0.841 119.067 119.950 -0.069 0.000 2.664 258 F HA 0.356 4.883 4.527 -0.000 0.000 0.303 258 F C 1.707 177.491 175.800 -0.026 0.000 1.092 258 F CA 0.363 58.340 58.000 -0.038 0.000 1.305 258 F CB 0.153 39.135 39.000 -0.028 0.000 1.054 258 F HN 0.289 nan 8.300 nan 0.000 0.565 259 G N 0.700 109.555 108.800 0.093 0.000 2.296 259 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.282 259 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.282 259 G C 1.403 176.345 174.900 0.071 0.000 1.014 259 G CA 0.368 45.501 45.100 0.056 0.000 0.812 259 G HN 1.095 nan 8.290 nan 0.000 0.508 260 G N -1.224 107.632 108.800 0.092 0.000 2.267 260 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.257 260 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.257 260 G C 0.692 175.629 174.900 0.062 0.000 0.998 260 G CA 0.688 45.825 45.100 0.061 0.000 0.620 260 G HN 1.156 nan 8.290 nan 0.000 0.529 261 R N 0.965 121.522 120.500 0.094 0.000 2.893 261 R HA 0.483 4.823 4.340 -0.000 0.000 0.243 261 R C 0.533 176.867 176.300 0.056 0.000 1.481 261 R CA 0.795 56.940 56.100 0.075 0.000 1.250 261 R CB -1.045 29.309 30.300 0.090 0.000 1.213 261 R HN 1.149 nan 8.270 nan 0.000 0.609 262 C N -1.299 117.988 119.300 -0.022 0.000 3.253 262 C HA 0.405 4.865 4.460 -0.000 0.000 0.342 262 C C -1.195 173.737 174.990 -0.097 0.000 1.306 262 C CA -1.156 57.770 59.018 -0.153 0.000 1.207 262 C CB 1.791 29.267 27.740 -0.439 0.000 1.479 262 C HN 0.635 nan 8.230 nan 0.000 0.469 263 Q N 0.746 120.476 119.800 -0.117 0.000 2.341 263 Q HA 0.564 4.904 4.340 -0.000 0.000 0.268 263 Q C -0.963 175.016 176.000 -0.034 0.000 1.013 263 Q CA 0.059 55.837 55.803 -0.041 0.000 0.798 263 Q CB 0.973 29.695 28.738 -0.026 0.000 1.253 263 Q HN 0.836 nan 8.270 nan 0.000 0.457 264 H N 0.968 120.000 119.070 -0.065 0.000 2.502 264 H HA 0.762 5.317 4.556 -0.000 0.000 0.338 264 H C -1.007 174.332 175.328 0.018 0.000 1.155 264 H CA -0.028 56.001 56.048 -0.032 0.000 1.237 264 H CB 1.256 31.013 29.762 -0.008 0.000 1.534 264 H HN 0.576 nan 8.280 nan 0.000 0.523 265 S N 3.555 118.771 115.700 -0.806 0.000 2.565 265 S HA 0.492 4.961 4.470 -0.000 0.000 0.274 265 S C -1.731 172.547 174.600 -0.536 0.000 1.144 265 S CA -0.323 57.609 58.200 -0.447 0.000 0.849 265 S CB 0.842 63.955 63.200 -0.145 0.000 1.103 265 S HN 0.988 nan 8.310 nan 0.000 0.455 266 V N 2.693 122.449 119.914 -0.264 0.000 2.888 266 V HA 0.832 4.952 4.120 -0.000 0.000 0.309 266 V C -1.751 174.270 176.094 -0.121 0.000 1.114 266 V CA -0.910 61.226 62.300 -0.273 0.000 0.940 266 V CB 1.525 33.137 31.823 -0.352 0.000 1.021 266 V HN 1.098 nan 8.190 nan 0.000 0.426 267 L N 4.878 125.976 121.223 -0.209 0.000 2.303 267 L HA 0.872 5.212 4.340 -0.000 0.000 0.266 267 L C 1.361 178.117 176.870 -0.190 0.000 1.011 267 L CA -0.217 54.529 54.840 -0.157 0.000 0.818 267 L CB 1.423 43.283 42.059 -0.333 0.000 1.326 267 L HN 0.760 nan 8.230 nan 0.000 0.435 268 G N -0.639 108.120 108.800 -0.068 0.000 2.630 268 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.195 268 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.195 268 G C 0.137 174.836 174.900 -0.336 0.000 1.493 268 G CA 0.316 45.315 45.100 -0.169 0.000 0.890 268 G HN 0.686 nan 8.290 nan 0.000 0.475 269 D N -0.112 120.189 120.400 -0.165 0.000 3.071 269 D HA 0.365 5.005 4.640 -0.000 0.000 0.259 269 D C -0.249 175.965 176.300 -0.143 0.000 1.331 269 D CA -0.455 53.426 54.000 -0.199 0.000 0.861 269 D CB -0.308 40.501 40.800 0.014 0.000 1.059 269 D HN 0.283 nan 8.370 nan 0.000 0.486 270 F N -0.411 119.305 119.950 -0.390 0.000 2.599 270 F HA -0.266 4.261 4.527 -0.000 0.000 0.287 270 F C 0.436 175.963 175.800 -0.455 0.000 0.685 270 F CA 0.350 57.986 58.000 -0.606 0.000 1.610 270 F CB -0.797 37.900 39.000 -0.505 0.000 1.930 270 F HN -0.017 nan 8.300 nan 0.000 0.333 271 K N -0.448 119.854 120.400 -0.165 0.000 2.395 271 K HA 0.634 4.954 4.320 -0.000 0.000 0.247 271 K C -2.788 173.785 176.600 -0.044 0.000 0.973 271 K CA -2.012 54.220 56.287 -0.092 0.000 0.828 271 K CB 1.358 33.791 32.500 -0.112 0.000 1.272 271 K HN -0.339 nan 8.250 nan 0.000 0.439 272 P HA -0.059 nan 4.420 nan 0.000 0.266 272 P C -1.234 176.128 177.300 0.102 0.000 1.193 272 P CA 0.291 63.416 63.100 0.041 0.000 0.770 272 P CB 0.126 31.841 31.700 0.026 0.000 0.836 273 Y N 2.643 122.943 120.300 0.000 0.000 2.346 273 Y HA 0.500 5.050 4.550 -0.000 0.000 0.332 273 Y C -0.575 175.356 175.900 0.052 0.000 0.985 273 Y CA -0.906 57.221 58.100 0.044 0.000 1.112 273 Y CB 1.517 40.029 38.460 0.088 0.000 1.170 273 Y HN 0.240 nan 8.280 nan 0.000 0.447 274 R N 6.849 126.935 120.500 -0.690 0.000 2.480 274 R HA 0.454 4.794 4.340 -0.000 0.000 0.306 274 R C -2.886 172.952 176.300 -0.769 0.000 0.958 274 R CA -2.114 53.669 56.100 -0.529 0.000 0.861 274 R CB 1.418 31.577 30.300 -0.236 0.000 1.171 274 R HN 0.444 nan 8.270 nan 0.000 0.445 275 P HA 0.010 nan 4.420 nan 0.000 0.265 275 P C 0.658 177.879 177.300 -0.132 0.000 1.193 275 P CA 0.819 63.771 63.100 -0.246 0.000 0.765 275 P CB 0.766 32.458 31.700 -0.014 0.000 0.823 276 G N 1.375 110.150 108.800 -0.042 0.000 2.195 276 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.246 276 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.246 276 G C 0.200 175.087 174.900 -0.022 0.000 0.984 276 G CA 0.157 45.251 45.100 -0.011 0.000 0.633 276 G HN 0.762 nan 8.290 nan 0.000 0.525 277 Q N 0.157 119.916 119.800 -0.069 0.000 2.474 277 Q HA 0.655 4.995 4.340 -0.000 0.000 0.256 277 Q C 1.680 177.699 176.000 0.031 0.000 1.048 277 Q CA 0.520 56.303 55.803 -0.033 0.000 0.922 277 Q CB 0.848 29.547 28.738 -0.067 0.000 1.288 277 Q HN 0.923 nan 8.270 nan 0.000 0.484 278 A N 2.527 125.374 122.820 0.046 0.000 1.841 278 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 278 A C 0.684 178.321 177.584 0.088 0.000 1.199 278 A CA 1.139 53.212 52.037 0.060 0.000 0.621 278 A CB -1.045 17.989 19.000 0.057 0.000 0.835 278 A HN 0.825 nan 8.150 nan 0.000 0.445 279 Y N 0.522 120.813 120.300 -0.016 0.000 2.717 279 Y HA 0.273 4.823 4.550 -0.000 0.000 0.330 279 Y C -0.396 175.491 175.900 -0.021 0.000 1.217 279 Y CA 0.085 58.166 58.100 -0.031 0.000 1.506 279 Y CB 0.459 38.899 38.460 -0.034 0.000 1.268 279 Y HN 0.068 nan 8.280 nan 0.000 0.561 280 V N 9.591 129.124 119.914 -0.635 0.000 2.311 280 V HA 0.262 4.382 4.120 -0.000 0.000 0.275 280 V C -1.959 173.556 176.094 -0.964 0.000 1.022 280 V CA -1.896 60.064 62.300 -0.565 0.000 0.830 280 V CB 0.716 32.270 31.823 -0.450 0.000 1.012 280 V HN 0.711 nan 8.190 nan 0.000 0.452 281 P HA 0.139 nan 4.420 nan 0.000 0.271 281 P C 0.483 177.313 177.300 -0.783 0.000 1.218 281 P CA -0.165 62.480 63.100 -0.758 0.000 0.780 281 P CB 1.237 32.475 31.700 -0.770 0.000 0.901 282 C N 0.942 119.860 119.300 -0.636 0.000 2.512 282 C HA 0.119 4.579 4.460 -0.000 0.000 0.276 282 C C 0.818 175.267 174.990 -0.903 0.000 1.368 282 C CA 0.566 59.160 59.018 -0.707 0.000 1.755 282 C CB -1.165 26.228 27.740 -0.579 0.000 2.008 282 C HN 0.519 nan 8.230 nan 0.000 0.511 283 Y N -2.066 117.918 120.300 -0.526 0.000 2.576 283 Y HA 0.563 5.113 4.550 -0.000 0.000 0.346 283 Y C -0.492 174.958 175.900 -0.750 0.000 1.018 283 Y CA -1.022 56.791 58.100 -0.478 0.000 1.050 283 Y CB 1.024 39.301 38.460 -0.306 0.000 1.280 283 Y HN -0.068 nan 8.280 nan 0.000 0.474 284 F N 3.028 122.764 119.950 -0.357 0.000 2.460 284 F HA 0.459 4.986 4.527 -0.000 0.000 0.341 284 F C -0.809 174.576 175.800 -0.690 0.000 1.130 284 F CA -0.889 56.740 58.000 -0.618 0.000 0.962 284 F CB 1.063 39.628 39.000 -0.724 0.000 1.171 284 F HN 0.123 nan 8.300 nan 0.000 0.436 285 I N 4.190 124.456 120.570 -0.508 0.000 2.304 285 I HA 0.201 4.371 4.170 -0.000 0.000 0.291 285 I C 0.061 175.934 176.117 -0.407 0.000 1.018 285 I CA -0.460 60.529 61.300 -0.518 0.000 1.260 285 I CB 0.417 37.884 38.000 -0.889 0.000 1.390 285 I HN 0.517 nan 8.210 nan 0.000 0.475 286 H N 5.463 124.436 119.070 -0.162 0.000 2.562 286 H HA 0.413 4.969 4.556 -0.000 0.000 0.314 286 H C -0.582 174.728 175.328 -0.029 0.000 1.079 286 H CA -0.445 55.578 56.048 -0.041 0.000 1.349 286 H CB 2.341 32.224 29.762 0.201 0.000 1.432 286 H HN 0.257 nan 8.280 nan 0.000 0.479 287 V N 6.049 125.952 119.914 -0.019 0.000 2.357 287 V HA 0.178 4.298 4.120 -0.000 0.000 0.284 287 V C -0.153 175.891 176.094 -0.083 0.000 1.018 287 V CA -0.650 61.661 62.300 0.019 0.000 0.841 287 V CB 1.652 33.537 31.823 0.103 0.000 0.991 287 V HN 0.500 nan 8.190 nan 0.000 0.437 288 L N 4.692 125.868 121.223 -0.079 0.000 2.365 288 L HA 0.619 4.959 4.340 -0.000 0.000 0.273 288 L C -0.177 176.523 176.870 -0.283 0.000 1.000 288 L CA -0.433 54.272 54.840 -0.225 0.000 0.819 288 L CB 2.007 43.818 42.059 -0.415 0.000 1.284 288 L HN 0.646 nan 8.230 nan 0.000 0.418 289 K N 3.955 124.181 120.400 -0.290 0.000 2.507 289 K HA 0.237 4.557 4.320 -0.000 0.000 0.253 289 K C -0.328 176.146 176.600 -0.211 0.000 0.969 289 K CA -0.600 55.558 56.287 -0.216 0.000 0.908 289 K CB 1.370 33.784 32.500 -0.142 0.000 1.127 289 K HN 0.554 nan 8.250 nan 0.000 0.437 290 K N 2.530 122.832 120.400 -0.163 0.000 2.448 290 K HA 0.001 4.321 4.320 -0.000 0.000 0.278 290 K C -0.506 176.102 176.600 0.014 0.000 1.009 290 K CA 0.425 56.692 56.287 -0.034 0.000 0.995 290 K CB 0.543 33.156 32.500 0.189 0.000 0.917 290 K HN 0.630 nan 8.250 nan 0.000 0.481 291 T N 1.577 116.150 114.554 0.032 0.000 2.991 291 T HA 0.529 4.879 4.350 -0.000 0.000 0.347 291 T C 0.161 174.893 174.700 0.054 0.000 1.122 291 T CA 0.121 62.243 62.100 0.036 0.000 1.062 291 T CB 0.594 69.475 68.868 0.021 0.000 1.043 291 T HN 0.988 nan 8.240 nan 0.000 0.491 292 G N 0.000 108.835 108.800 0.058 0.000 5.446 292 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 292 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 292 G CA 0.000 45.133 45.100 0.055 0.000 0.502 292 G HN 0.000 nan 8.290 nan 0.000 0.925