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 3dyi_1_A DATA FIRST_RESID 3 DATA SEQUENCE FRKPQPFEYE GTDTGVVLLH AYTGSPNDMN FMARALQRSG YGVYVPLFSG DATA SEQUENCE HGTVEPLDIL TKGNPDIWWA ESSAAVAHMT AKYAKVFVFG LSLGGIFAMK DATA SEQUENCE ALETLPGITA GGVFSSPILP GKHHLVPGFL KYAEYMNRLA GKSDESTQIL DATA SEQUENCE AYLPGQLAAI DQFATTVAAD LNLVKQPTFI GQAGQDELVD GRLAYQLRDA DATA SEQUENCE LINAARVDFH WYDDAKHVIT VNSAHHALEE DVIAFMQQEN 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.775 175.800 -0.041 0.000 0.967 3 F CA 0.000 57.965 58.000 -0.058 0.000 1.383 3 F CB 0.000 38.955 39.000 -0.075 0.000 1.145 4 R N 4.628 124.592 120.500 -0.893 0.000 2.246 4 R HA 0.363 4.731 4.340 0.047 0.000 0.332 4 R C -0.803 174.903 176.300 -0.989 0.000 0.974 4 R CA -0.988 54.699 56.100 -0.688 0.000 0.837 4 R CB 1.540 31.602 30.300 -0.396 0.000 1.145 4 R HN 0.553 nan 8.270 nan 0.000 0.467 5 K N 4.677 124.783 120.400 -0.491 0.000 2.402 5 K HA 0.088 4.436 4.320 0.047 0.000 0.285 5 K C -1.985 174.519 176.600 -0.161 0.000 1.054 5 K CA -1.164 55.010 56.287 -0.189 0.000 1.001 5 K CB 0.327 32.850 32.500 0.039 0.000 0.946 5 K HN 0.278 nan 8.250 nan 0.000 0.473 6 P HA 0.015 nan 4.420 nan 0.000 0.276 6 P C -0.770 176.511 177.300 -0.031 0.000 1.243 6 P CA -0.151 62.892 63.100 -0.096 0.000 0.768 6 P CB 0.941 32.583 31.700 -0.098 0.000 0.856 7 Q N 3.626 123.424 119.800 -0.004 0.000 2.204 7 Q HA 0.433 4.801 4.340 0.047 0.000 0.254 7 Q C -2.071 173.972 176.000 0.072 0.000 0.981 7 Q CA -1.978 53.842 55.803 0.028 0.000 0.897 7 Q CB 0.662 29.419 28.738 0.031 0.000 1.273 7 Q HN 0.409 nan 8.270 nan 0.000 0.464 8 P HA 0.140 nan 4.420 nan 0.000 0.269 8 P C -0.880 176.485 177.300 0.109 0.000 1.215 8 P CA 0.153 63.228 63.100 -0.042 0.000 0.780 8 P CB 0.255 31.899 31.700 -0.092 0.000 0.898 9 F N -1.808 118.080 119.950 -0.102 0.000 2.643 9 F HA 0.775 5.329 4.527 0.046 0.000 0.314 9 F C -1.000 174.771 175.800 -0.047 0.000 1.096 9 F CA -1.364 56.592 58.000 -0.074 0.000 0.953 9 F CB 1.949 40.867 39.000 -0.138 0.000 1.345 9 F HN 0.334 nan 8.300 nan 0.000 0.468 10 E N 1.120 121.404 120.200 0.139 0.000 2.308 10 E HA 0.458 4.836 4.350 0.047 0.000 0.275 10 E C -2.314 174.395 176.600 0.182 0.000 0.890 10 E CA -0.789 55.672 56.400 0.102 0.000 0.754 10 E CB 1.875 31.702 29.700 0.212 0.000 1.207 10 E HN 0.627 nan 8.360 nan 0.000 0.426 11 Y N 1.512 121.964 120.300 0.253 0.000 2.377 11 Y HA 0.324 4.902 4.550 0.047 0.000 0.339 11 Y C 0.173 176.187 175.900 0.191 0.000 1.011 11 Y CA -1.232 56.992 58.100 0.206 0.000 1.093 11 Y CB 1.368 39.946 38.460 0.196 0.000 1.201 11 Y HN 0.379 nan 8.280 nan 0.000 0.455 12 E N 1.435 121.837 120.200 0.338 0.000 2.354 12 E HA 0.460 4.838 4.350 0.047 0.000 0.269 12 E C 0.299 177.058 176.600 0.266 0.000 1.036 12 E CA -0.085 56.490 56.400 0.293 0.000 0.876 12 E CB 1.610 31.431 29.700 0.202 0.000 1.009 12 E HN 0.905 nan 8.360 nan 0.000 0.416 13 G N 0.280 109.290 108.800 0.349 0.000 3.262 13 G HA2 0.449 4.437 3.960 0.047 0.000 0.229 13 G HA3 0.449 4.437 3.960 0.047 0.000 0.229 13 G C 0.421 175.530 174.900 0.348 0.000 1.280 13 G CA 0.314 45.560 45.100 0.244 0.000 0.951 13 G HN 0.490 nan 8.290 nan 0.000 0.589 14 T N -2.734 111.986 114.554 0.276 0.000 3.447 14 T HA 0.152 4.530 4.350 0.047 0.000 0.218 14 T C 1.441 176.329 174.700 0.314 0.000 0.972 14 T CA 1.313 63.554 62.100 0.235 0.000 1.264 14 T CB -0.119 68.812 68.868 0.106 0.000 1.284 14 T HN 0.440 nan 8.240 nan 0.000 0.361 15 D N 1.351 121.885 120.400 0.223 0.000 2.240 15 D HA 0.072 4.740 4.640 0.047 0.000 0.206 15 D C 0.218 176.694 176.300 0.294 0.000 0.963 15 D CA 0.669 54.807 54.000 0.230 0.000 0.863 15 D CB -0.147 40.739 40.800 0.142 0.000 0.973 15 D HN 0.411 nan 8.370 nan 0.000 0.501 16 T N -0.052 114.625 114.554 0.204 0.000 2.848 16 T HA 0.621 4.999 4.350 0.047 0.000 0.285 16 T C -0.163 174.407 174.700 -0.217 0.000 0.995 16 T CA -0.613 61.589 62.100 0.170 0.000 0.970 16 T CB 2.060 71.170 68.868 0.404 0.000 0.976 16 T HN 0.223 nan 8.240 nan 0.000 0.441 17 G N 0.897 109.492 108.800 -0.343 0.000 2.498 17 G HA2 0.687 4.675 3.960 0.047 0.000 0.312 17 G HA3 0.687 4.675 3.960 0.047 0.000 0.312 17 G C -1.383 173.502 174.900 -0.026 0.000 1.230 17 G CA -0.659 44.130 45.100 -0.519 0.000 0.968 17 G HN 0.690 nan 8.290 nan 0.000 0.481 18 V N 0.691 120.615 119.914 0.017 0.000 2.638 18 V HA 0.446 4.594 4.120 0.047 0.000 0.306 18 V C -0.304 175.864 176.094 0.124 0.000 1.052 18 V CA -0.781 61.590 62.300 0.119 0.000 0.885 18 V CB 1.735 33.626 31.823 0.114 0.000 0.999 18 V HN 0.570 nan 8.190 nan 0.000 0.424 19 V N 6.075 126.063 119.914 0.124 0.000 2.407 19 V HA 0.487 4.635 4.120 0.047 0.000 0.278 19 V C -0.231 175.898 176.094 0.057 0.000 1.037 19 V CA -0.358 61.991 62.300 0.082 0.000 0.900 19 V CB 1.475 33.351 31.823 0.087 0.000 0.983 19 V HN 0.641 nan 8.190 nan 0.000 0.459 20 L N 6.429 127.631 121.223 -0.035 0.000 2.325 20 L HA 0.584 4.952 4.340 0.047 0.000 0.281 20 L C -0.739 176.056 176.870 -0.126 0.000 1.004 20 L CA -0.379 54.456 54.840 -0.008 0.000 0.823 20 L CB 1.607 43.671 42.059 0.008 0.000 1.236 20 L HN 0.408 nan 8.230 nan 0.000 0.415 21 L N 3.251 124.440 121.223 -0.057 0.000 2.287 21 L HA 0.424 4.792 4.340 0.047 0.000 0.287 21 L C 0.101 176.940 176.870 -0.052 0.000 1.022 21 L CA -0.894 53.872 54.840 -0.123 0.000 0.814 21 L CB 1.205 43.337 42.059 0.122 0.000 1.217 21 L HN 0.635 nan 8.230 nan 0.000 0.420 22 H N 2.196 121.156 119.070 -0.184 0.000 2.509 22 H HA 0.700 5.283 4.556 0.045 0.000 0.360 22 H C -0.082 175.278 175.328 0.053 0.000 1.398 22 H CA -0.395 55.595 56.048 -0.096 0.000 1.429 22 H CB 0.566 30.197 29.762 -0.218 0.000 1.611 22 H HN 0.623 nan 8.280 nan 0.000 0.606 23 A N 0.042 123.022 122.820 0.266 0.000 2.271 23 A HA 0.291 4.639 4.320 0.047 0.000 0.288 23 A C -1.009 176.694 177.584 0.198 0.000 1.094 23 A CA -0.632 51.516 52.037 0.185 0.000 0.828 23 A CB -0.165 18.923 19.000 0.146 0.000 1.091 23 A HN 0.737 nan 8.150 nan 0.000 0.493 24 Y N 1.491 121.792 120.300 0.001 0.000 2.544 24 Y HA 0.266 4.834 4.550 0.030 0.000 0.330 24 Y C 1.650 177.578 175.900 0.047 0.000 1.136 24 Y CA 1.316 59.444 58.100 0.047 0.000 1.417 24 Y CB 0.059 38.532 38.460 0.022 0.000 1.229 24 Y HN 1.487 nan 8.280 nan 0.000 0.532 25 T N 0.526 114.915 114.554 -0.275 0.000 7.679 25 T HA -0.226 4.152 4.350 0.047 0.000 0.300 25 T C 0.622 175.072 174.700 -0.417 0.000 2.098 25 T CA 0.946 62.600 62.100 -0.744 0.000 3.313 25 T CB -2.158 65.832 68.868 -1.464 0.000 1.898 25 T HN 1.259 nan 8.240 nan 0.000 1.144 26 G N 0.823 109.579 108.800 -0.073 0.000 2.504 26 G HA2 0.687 4.675 3.960 0.047 0.000 0.257 26 G HA3 0.687 4.675 3.960 0.047 0.000 0.257 26 G C 0.066 174.756 174.900 -0.351 0.000 1.451 26 G CA 0.318 45.350 45.100 -0.114 0.000 1.059 26 G HN 1.960 nan 8.290 nan 0.000 0.550 27 S N -2.402 112.885 115.700 -0.689 0.000 2.656 27 S HA 0.411 4.909 4.470 0.047 0.000 0.265 27 S C -2.665 171.546 174.600 -0.648 0.000 1.132 27 S CA -0.502 57.123 58.200 -0.959 0.000 0.819 27 S CB 1.259 64.260 63.200 -0.333 0.000 1.119 27 S HN 0.152 nan 8.310 nan 0.000 0.476 28 P HA -0.048 nan 4.420 nan 0.000 0.218 28 P C 0.916 178.224 177.300 0.014 0.000 1.146 28 P CA 1.571 64.614 63.100 -0.095 0.000 0.813 28 P CB -0.447 31.283 31.700 0.050 0.000 0.778 29 N N -0.703 117.942 118.700 -0.091 0.000 2.192 29 N HA -0.178 4.590 4.740 0.047 0.000 0.188 29 N C 1.112 176.504 175.510 -0.197 0.000 1.013 29 N CA 0.912 53.878 53.050 -0.141 0.000 0.863 29 N CB -0.472 37.921 38.487 -0.158 0.000 0.990 29 N HN 0.168 nan 8.380 nan 0.000 0.430 30 D N 0.208 120.507 120.400 -0.168 0.000 2.228 30 D HA -0.134 4.534 4.640 0.047 0.000 0.203 30 D C 1.240 177.440 176.300 -0.167 0.000 0.988 30 D CA 1.083 54.985 54.000 -0.163 0.000 0.864 30 D CB 0.017 40.771 40.800 -0.076 0.000 0.928 30 D HN 0.331 nan 8.370 nan 0.000 0.469 31 M N -0.035 119.511 119.600 -0.090 0.000 2.346 31 M HA 0.115 4.623 4.480 0.047 0.000 0.280 31 M C 0.901 177.238 176.300 0.061 0.000 1.075 31 M CA -0.046 55.242 55.300 -0.019 0.000 0.989 31 M CB 0.130 32.731 32.600 0.002 0.000 1.447 31 M HN -0.127 nan 8.290 nan 0.000 0.511 32 N N 1.362 120.030 118.700 -0.053 0.000 2.043 32 N HA -0.135 4.633 4.740 0.047 0.000 0.193 32 N C 1.414 176.990 175.510 0.111 0.000 1.037 32 N CA 1.606 54.644 53.050 -0.020 0.000 0.851 32 N CB -0.350 37.998 38.487 -0.232 0.000 1.027 32 N HN 0.210 nan 8.380 nan 0.000 0.422 33 F N 0.760 120.658 119.950 -0.086 0.000 2.113 33 F HA -0.022 4.534 4.527 0.048 0.000 0.297 33 F C 2.360 178.147 175.800 -0.023 0.000 1.103 33 F CA 0.538 58.464 58.000 -0.122 0.000 1.248 33 F CB -1.141 37.609 39.000 -0.417 0.000 0.999 33 F HN 0.014 nan 8.300 nan 0.000 0.475 34 M N 0.898 120.576 119.600 0.130 0.000 2.067 34 M HA -0.067 4.441 4.480 0.047 0.000 0.260 34 M C 2.276 178.652 176.300 0.127 0.000 1.069 34 M CA 2.053 57.382 55.300 0.048 0.000 1.117 34 M CB -1.024 31.536 32.600 -0.067 0.000 1.334 34 M HN 0.045 nan 8.290 nan 0.000 0.407 35 A N 0.256 123.201 122.820 0.209 0.000 1.908 35 A HA -0.180 4.168 4.320 0.047 0.000 0.218 35 A C 2.234 180.103 177.584 0.474 0.000 1.181 35 A CA 1.754 53.995 52.037 0.340 0.000 0.627 35 A CB -0.649 18.615 19.000 0.439 0.000 0.818 35 A HN 0.525 nan 8.150 nan 0.000 0.445 36 R N -0.527 120.211 120.500 0.396 0.000 2.075 36 R HA -0.013 4.355 4.340 0.047 0.000 0.232 36 R C 2.470 178.854 176.300 0.140 0.000 1.126 36 R CA 1.338 57.577 56.100 0.232 0.000 0.963 36 R CB -1.196 29.205 30.300 0.168 0.000 0.858 36 R HN 0.530 nan 8.270 nan 0.000 0.435 37 A N 1.413 124.320 122.820 0.144 0.000 1.908 37 A HA -0.136 4.212 4.320 0.047 0.000 0.218 37 A C 2.392 180.044 177.584 0.114 0.000 1.181 37 A CA 1.246 53.343 52.037 0.100 0.000 0.627 37 A CB -0.641 18.408 19.000 0.082 0.000 0.818 37 A HN 0.195 nan 8.150 nan 0.000 0.445 38 L N -1.010 120.305 121.223 0.153 0.000 2.046 38 L HA -0.248 4.120 4.340 0.047 0.000 0.208 38 L C 2.909 179.936 176.870 0.260 0.000 1.077 38 L CA 1.813 56.797 54.840 0.240 0.000 0.747 38 L CB -0.550 41.619 42.059 0.184 0.000 0.896 38 L HN 0.596 nan 8.230 nan 0.000 0.432 39 Q N 0.347 120.268 119.800 0.201 0.000 2.096 39 Q HA -0.225 4.143 4.340 0.047 0.000 0.204 39 Q C 2.350 178.357 176.000 0.011 0.000 0.982 39 Q CA 1.532 57.391 55.803 0.094 0.000 0.850 39 Q CB 0.057 28.748 28.738 -0.077 0.000 0.901 39 Q HN 0.409 nan 8.270 nan 0.000 0.422 40 R N -0.508 119.998 120.500 0.010 0.000 2.152 40 R HA -0.034 4.334 4.340 0.047 0.000 0.232 40 R C 1.812 178.093 176.300 -0.031 0.000 1.117 40 R CA 1.219 57.308 56.100 -0.018 0.000 0.981 40 R CB 0.011 30.305 30.300 -0.009 0.000 0.870 40 R HN 0.079 nan 8.270 nan 0.000 0.451 41 S N -0.762 114.930 115.700 -0.014 0.000 2.605 41 S HA 0.154 4.652 4.470 0.047 0.000 0.217 41 S C 0.925 175.334 174.600 -0.319 0.000 0.958 41 S CA 0.546 58.685 58.200 -0.101 0.000 0.919 41 S CB 1.065 64.273 63.200 0.013 0.000 0.780 41 S HN 0.660 nan 8.310 nan 0.000 0.507 42 G N 0.692 109.368 108.800 -0.207 0.000 2.141 42 G HA2 -0.254 3.734 3.960 0.047 0.000 0.242 42 G HA3 -0.254 3.734 3.960 0.047 0.000 0.242 42 G C -0.223 174.527 174.900 -0.250 0.000 0.982 42 G CA -0.325 44.639 45.100 -0.228 0.000 0.662 42 G HN 0.477 nan 8.290 nan 0.000 0.527 43 Y N 0.841 121.140 120.300 -0.001 0.000 2.299 43 Y HA 0.536 5.115 4.550 0.047 0.000 0.326 43 Y C 1.370 177.261 175.900 -0.015 0.000 1.164 43 Y CA -0.072 58.010 58.100 -0.031 0.000 1.234 43 Y CB 1.113 39.555 38.460 -0.031 0.000 1.219 43 Y HN 0.272 nan 8.280 nan 0.000 0.497 44 G N 1.309 110.116 108.800 0.010 0.000 2.483 44 G HA2 0.471 4.459 3.960 0.047 0.000 0.248 44 G HA3 0.471 4.459 3.960 0.047 0.000 0.248 44 G C -1.213 173.710 174.900 0.038 0.000 1.248 44 G CA -0.350 44.725 45.100 -0.042 0.000 0.838 44 G HN 0.471 nan 8.290 nan 0.000 0.566 45 V N 1.778 121.787 119.914 0.157 0.000 2.808 45 V HA 0.447 4.595 4.120 0.047 0.000 0.308 45 V C -1.435 174.705 176.094 0.077 0.000 1.099 45 V CA -0.894 61.470 62.300 0.108 0.000 0.920 45 V CB 1.856 33.758 31.823 0.132 0.000 1.014 45 V HN 0.737 nan 8.190 nan 0.000 0.425 46 Y N 3.675 123.898 120.300 -0.129 0.000 2.373 46 Y HA 0.755 5.334 4.550 0.048 0.000 0.336 46 Y C -0.904 174.792 175.900 -0.339 0.000 0.979 46 Y CA -1.349 56.631 58.100 -0.200 0.000 1.080 46 Y CB 2.209 40.671 38.460 0.004 0.000 1.190 46 Y HN 0.366 nan 8.280 nan 0.000 0.446 47 V N 9.118 128.488 119.914 -0.907 0.000 2.327 47 V HA 0.385 4.533 4.120 0.047 0.000 0.272 47 V C -2.331 173.189 176.094 -0.956 0.000 1.019 47 V CA -1.619 60.109 62.300 -0.954 0.000 0.814 47 V CB 0.910 32.013 31.823 -1.200 0.000 1.040 47 V HN 0.625 nan 8.190 nan 0.000 0.440 48 P HA 0.319 nan 4.420 nan 0.000 0.276 48 P C -0.825 176.166 177.300 -0.515 0.000 1.261 48 P CA -0.533 62.106 63.100 -0.769 0.000 0.800 48 P CB 1.757 33.020 31.700 -0.729 0.000 1.066 49 L N 1.436 122.472 121.223 -0.311 0.000 2.296 49 L HA 0.479 4.846 4.340 0.047 0.000 0.286 49 L C -0.833 176.004 176.870 -0.055 0.000 1.023 49 L CA -0.627 54.139 54.840 -0.124 0.000 0.812 49 L CB -0.040 42.004 42.059 -0.025 0.000 1.223 49 L HN 0.039 nan 8.230 nan 0.000 0.421 50 F N 2.562 122.563 119.950 0.085 0.000 2.429 50 F HA 0.294 4.850 4.527 0.048 0.000 0.348 50 F C 1.345 177.295 175.800 0.250 0.000 1.109 50 F CA -0.083 57.873 58.000 -0.075 0.000 1.232 50 F CB 0.584 39.117 39.000 -0.778 0.000 1.157 50 F HN 0.510 nan 8.300 nan 0.000 0.564 51 S N 1.597 117.698 115.700 0.668 0.000 2.558 51 S HA 0.311 4.809 4.470 0.047 0.000 0.293 51 S C 1.146 176.156 174.600 0.683 0.000 1.292 51 S CA 0.856 59.392 58.200 0.561 0.000 1.063 51 S CB 0.017 63.465 63.200 0.413 0.000 0.831 51 S HN 1.115 nan 8.310 nan 0.000 0.499 52 G N 2.320 111.361 108.800 0.402 0.000 2.234 52 G HA2 -0.234 3.754 3.960 0.047 0.000 0.260 52 G HA3 -0.234 3.754 3.960 0.047 0.000 0.260 52 G C -0.092 174.910 174.900 0.171 0.000 0.987 52 G CA 0.415 45.683 45.100 0.279 0.000 0.625 52 G HN 0.762 nan 8.290 nan 0.000 0.532 53 H N -0.841 118.359 119.070 0.217 0.000 2.499 53 H HA 0.519 5.104 4.556 0.048 0.000 0.352 53 H C 1.334 176.728 175.328 0.110 0.000 1.237 53 H CA 0.783 56.913 56.048 0.137 0.000 1.343 53 H CB 1.269 31.113 29.762 0.137 0.000 1.578 53 H HN 1.157 nan 8.280 nan 0.000 0.577 54 G N 0.475 109.407 108.800 0.220 0.000 2.143 54 G HA2 -0.273 3.715 3.960 0.047 0.000 0.248 54 G HA3 -0.273 3.715 3.960 0.047 0.000 0.248 54 G C 0.376 175.453 174.900 0.295 0.000 0.991 54 G CA 0.561 45.788 45.100 0.211 0.000 0.689 54 G HN 0.937 nan 8.290 nan 0.000 0.522 55 T N -4.067 110.606 114.554 0.200 0.000 2.940 55 T HA 0.651 5.029 4.350 0.047 0.000 0.288 55 T C 1.043 175.593 174.700 -0.250 0.000 1.045 55 T CA 0.146 62.306 62.100 0.101 0.000 1.018 55 T CB 2.139 71.032 68.868 0.041 0.000 1.151 55 T HN 0.822 nan 8.240 nan 0.000 0.529 56 V N 0.139 119.739 119.914 -0.523 0.000 3.380 56 V HA 0.180 4.328 4.120 0.047 0.000 0.268 56 V C 0.593 176.435 176.094 -0.421 0.000 1.168 56 V CA 1.134 62.957 62.300 -0.795 0.000 1.156 56 V CB -0.760 30.593 31.823 -0.783 0.000 0.785 56 V HN 0.932 nan 8.190 nan 0.000 0.487 57 E N 0.394 120.450 120.200 -0.241 0.000 2.063 57 E HA 0.330 4.708 4.350 0.047 0.000 0.265 57 E C -1.858 174.695 176.600 -0.079 0.000 0.919 57 E CA -2.708 53.606 56.400 -0.145 0.000 0.756 57 E CB 1.659 31.306 29.700 -0.088 0.000 1.120 57 E HN 0.191 nan 8.360 nan 0.000 0.414 58 P HA -0.124 nan 4.420 nan 0.000 0.219 58 P C 1.031 178.432 177.300 0.169 0.000 1.146 58 P CA 0.882 64.009 63.100 0.045 0.000 0.808 58 P CB 0.205 31.905 31.700 -0.000 0.000 0.779 59 L N -0.713 120.566 121.223 0.093 0.000 2.265 59 L HA -0.180 4.188 4.340 0.047 0.000 0.215 59 L C 1.806 178.674 176.870 -0.003 0.000 1.117 59 L CA 1.223 56.090 54.840 0.045 0.000 0.782 59 L CB -0.879 41.175 42.059 -0.009 0.000 0.914 59 L HN -0.021 nan 8.230 nan 0.000 0.441 60 D N 0.369 120.777 120.400 0.013 0.000 2.149 60 D HA -0.185 4.483 4.640 0.047 0.000 0.198 60 D C 2.204 178.536 176.300 0.054 0.000 0.990 60 D CA 1.308 55.319 54.000 0.019 0.000 0.839 60 D CB -0.063 40.754 40.800 0.027 0.000 0.948 60 D HN 0.336 nan 8.370 nan 0.000 0.460 61 I N 0.261 120.867 120.570 0.061 0.000 2.179 61 I HA -0.232 3.966 4.170 0.047 0.000 0.242 61 I C 2.278 178.530 176.117 0.224 0.000 1.088 61 I CA 0.766 62.120 61.300 0.091 0.000 1.357 61 I CB -0.141 37.822 38.000 -0.063 0.000 1.051 61 I HN -0.029 nan 8.210 nan 0.000 0.409 62 L N -0.059 121.239 121.223 0.124 0.000 2.217 62 L HA -0.124 4.244 4.340 0.047 0.000 0.211 62 L C 2.410 179.178 176.870 -0.170 0.000 1.107 62 L CA 1.693 56.538 54.840 0.008 0.000 0.783 62 L CB -0.670 41.335 42.059 -0.090 0.000 0.919 62 L HN 0.429 nan 8.230 nan 0.000 0.442 63 T N -5.436 108.996 114.554 -0.203 0.000 2.971 63 T HA 0.119 4.497 4.350 0.047 0.000 0.252 63 T C 1.471 176.116 174.700 -0.092 0.000 1.022 63 T CA -0.218 61.730 62.100 -0.255 0.000 0.980 63 T CB 0.275 68.942 68.868 -0.335 0.000 1.044 63 T HN 0.147 nan 8.240 nan 0.000 0.501 64 K N 0.554 120.945 120.400 -0.016 0.000 2.402 64 K HA 0.417 4.765 4.320 0.047 0.000 0.203 64 K C 0.793 177.433 176.600 0.066 0.000 1.077 64 K CA -0.168 56.137 56.287 0.029 0.000 1.051 64 K CB 1.373 33.909 32.500 0.061 0.000 0.907 64 K HN 0.379 nan 8.250 nan 0.000 0.554 65 G N 1.525 110.376 108.800 0.084 0.000 2.533 65 G HA2 0.472 4.460 3.960 0.047 0.000 0.304 65 G HA3 0.472 4.460 3.960 0.047 0.000 0.304 65 G C -1.359 173.202 174.900 -0.565 0.000 1.263 65 G CA -0.527 44.557 45.100 -0.027 0.000 0.964 65 G HN 0.210 nan 8.290 nan 0.000 0.479 66 N N -0.100 117.782 118.700 -1.364 0.000 2.823 66 N HA 0.472 5.240 4.740 0.047 0.000 0.251 66 N C -2.684 171.944 175.510 -1.470 0.000 1.392 66 N CA -1.501 50.790 53.050 -1.265 0.000 0.864 66 N CB 1.902 40.084 38.487 -0.509 0.000 1.481 66 N HN 0.076 nan 8.380 nan 0.000 0.508 67 P HA -0.128 nan 4.420 nan 0.000 0.216 67 P C 0.143 177.245 177.300 -0.331 0.000 1.150 67 P CA 1.333 64.238 63.100 -0.324 0.000 0.843 67 P CB 0.118 31.700 31.700 -0.196 0.000 0.787 68 D N -0.756 119.536 120.400 -0.181 0.000 2.117 68 D HA -0.100 4.568 4.640 0.047 0.000 0.198 68 D C 2.054 178.310 176.300 -0.073 0.000 0.982 68 D CA 1.054 55.067 54.000 0.022 0.000 0.828 68 D CB -0.511 40.322 40.800 0.055 0.000 0.967 68 D HN 0.215 nan 8.370 nan 0.000 0.464 69 I N 0.361 120.778 120.570 -0.255 0.000 2.179 69 I HA -0.237 3.961 4.170 0.047 0.000 0.242 69 I C 2.410 178.429 176.117 -0.164 0.000 1.088 69 I CA 0.830 62.000 61.300 -0.217 0.000 1.357 69 I CB -0.259 37.577 38.000 -0.272 0.000 1.051 69 I HN 0.078 nan 8.210 nan 0.000 0.409 70 W N 0.336 121.429 121.300 -0.345 0.000 2.374 70 W HA -0.202 4.479 4.660 0.037 0.000 0.288 70 W C 2.414 178.336 176.519 -0.995 0.000 1.218 70 W CA 0.353 57.252 57.345 -0.743 0.000 1.245 70 W CB -1.467 27.299 29.460 -1.156 0.000 1.126 70 W HN 0.422 nan 8.180 nan 0.000 0.545 71 W N 1.225 121.981 121.300 -0.907 0.000 2.379 71 W HA -0.142 4.546 4.660 0.046 0.000 0.307 71 W C 2.162 178.557 176.519 -0.207 0.000 1.200 71 W CA 2.046 59.029 57.345 -0.603 0.000 1.297 71 W CB -0.462 28.935 29.460 -0.105 0.000 1.140 71 W HN -0.144 nan 8.180 nan 0.000 0.507 72 A N 1.007 123.657 122.820 -0.284 0.000 1.908 72 A HA -0.267 4.081 4.320 0.047 0.000 0.218 72 A C 1.752 179.191 177.584 -0.241 0.000 1.181 72 A CA 2.076 53.922 52.037 -0.319 0.000 0.627 72 A CB -1.000 17.913 19.000 -0.145 0.000 0.818 72 A HN 0.506 nan 8.150 nan 0.000 0.445 73 E N -0.208 119.924 120.200 -0.113 0.000 2.106 73 E HA -0.104 4.274 4.350 0.047 0.000 0.192 73 E C 2.321 178.906 176.600 -0.026 0.000 0.984 73 E CA 1.237 57.634 56.400 -0.006 0.000 0.806 73 E CB -0.139 29.662 29.700 0.168 0.000 0.750 73 E HN 0.592 nan 8.360 nan 0.000 0.458 74 S N 0.639 116.313 115.700 -0.043 0.000 2.356 74 S HA -0.133 4.365 4.470 0.047 0.000 0.223 74 S C 2.184 176.699 174.600 -0.141 0.000 1.032 74 S CA 1.082 59.280 58.200 -0.003 0.000 1.005 74 S CB -0.148 63.133 63.200 0.135 0.000 0.867 74 S HN 0.145 nan 8.310 nan 0.000 0.449 75 S N 1.789 117.229 115.700 -0.433 0.000 2.368 75 S HA -0.060 4.438 4.470 0.047 0.000 0.225 75 S C 2.261 176.742 174.600 -0.198 0.000 1.030 75 S CA 1.017 58.940 58.200 -0.461 0.000 0.999 75 S CB -0.528 62.210 63.200 -0.771 0.000 0.844 75 S HN 0.609 nan 8.310 nan 0.000 0.459 76 A N 1.507 124.239 122.820 -0.148 0.000 1.933 76 A HA 0.142 4.490 4.320 0.047 0.000 0.218 76 A C 2.345 179.966 177.584 0.061 0.000 1.175 76 A CA 1.634 53.645 52.037 -0.043 0.000 0.628 76 A CB -1.018 17.960 19.000 -0.036 0.000 0.814 76 A HN 0.509 nan 8.150 nan 0.000 0.444 77 A N -0.476 122.401 122.820 0.095 0.000 1.877 77 A HA -0.003 4.345 4.320 0.047 0.000 0.216 77 A C 2.229 179.965 177.584 0.254 0.000 1.186 77 A CA 1.778 53.984 52.037 0.282 0.000 0.620 77 A CB -0.974 18.097 19.000 0.118 0.000 0.822 77 A HN 0.380 nan 8.150 nan 0.000 0.443 78 V N -0.047 119.937 119.914 0.117 0.000 2.287 78 V HA -0.282 3.866 4.120 0.047 0.000 0.248 78 V C 3.073 179.215 176.094 0.079 0.000 1.053 78 V CA 2.076 64.431 62.300 0.091 0.000 1.027 78 V CB -1.303 30.545 31.823 0.041 0.000 0.646 78 V HN 0.623 nan 8.190 nan 0.000 0.447 79 A N -0.509 122.340 122.820 0.049 0.000 1.933 79 A HA -0.315 4.033 4.320 0.047 0.000 0.218 79 A C 2.098 179.709 177.584 0.045 0.000 1.175 79 A CA 2.315 54.370 52.037 0.030 0.000 0.628 79 A CB -0.906 18.097 19.000 0.004 0.000 0.814 79 A HN 0.771 nan 8.150 nan 0.000 0.444 80 H N -0.866 118.188 119.070 -0.026 0.000 2.353 80 H HA -0.124 4.460 4.556 0.047 0.000 0.298 80 H C 1.864 177.154 175.328 -0.063 0.000 1.103 80 H CA 2.411 58.406 56.048 -0.087 0.000 1.293 80 H CB -0.083 29.565 29.762 -0.191 0.000 1.372 80 H HN 0.330 nan 8.280 nan 0.000 0.501 81 M N -0.320 119.274 119.600 -0.011 0.000 2.287 81 M HA -0.032 4.476 4.480 0.047 0.000 0.266 81 M C 2.363 178.712 176.300 0.083 0.000 1.079 81 M CA 1.544 56.878 55.300 0.056 0.000 1.146 81 M CB -1.009 31.716 32.600 0.209 0.000 1.374 81 M HN 0.537 nan 8.290 nan 0.000 0.435 82 T N -1.110 113.472 114.554 0.047 0.000 2.962 82 T HA 0.058 4.436 4.350 0.047 0.000 0.270 82 T C 1.788 176.475 174.700 -0.023 0.000 1.088 82 T CA 1.140 63.259 62.100 0.031 0.000 1.127 82 T CB -0.432 68.447 68.868 0.018 0.000 0.883 82 T HN 0.288 nan 8.240 nan 0.000 0.493 83 A N 1.635 124.411 122.820 -0.074 0.000 2.066 83 A HA 0.120 4.468 4.320 0.047 0.000 0.218 83 A C 2.300 179.780 177.584 -0.173 0.000 1.157 83 A CA 0.958 52.929 52.037 -0.110 0.000 0.670 83 A CB -0.269 18.659 19.000 -0.119 0.000 0.804 83 A HN 0.607 nan 8.150 nan 0.000 0.453 84 K N -2.324 117.922 120.400 -0.257 0.000 2.329 84 K HA 0.208 4.556 4.320 0.047 0.000 0.198 84 K C -0.693 175.581 176.600 -0.544 0.000 1.085 84 K CA 0.224 56.220 56.287 -0.486 0.000 0.961 84 K CB 0.303 32.325 32.500 -0.796 0.000 0.971 84 K HN 0.440 nan 8.250 nan 0.000 0.502 85 Y N -0.236 120.048 120.300 -0.027 0.000 2.409 85 Y HA 0.345 4.923 4.550 0.047 0.000 0.339 85 Y C 1.042 176.953 175.900 0.019 0.000 1.033 85 Y CA -0.926 57.184 58.100 0.016 0.000 1.094 85 Y CB 1.553 40.046 38.460 0.055 0.000 1.210 85 Y HN -0.076 nan 8.280 nan 0.000 0.456 86 A N 2.477 125.412 122.820 0.193 0.000 1.940 86 A HA -0.088 4.260 4.320 0.047 0.000 0.219 86 A C 0.454 178.103 177.584 0.108 0.000 1.176 86 A CA 1.396 53.502 52.037 0.116 0.000 0.631 86 A CB -0.261 18.801 19.000 0.104 0.000 0.814 86 A HN 0.710 nan 8.150 nan 0.000 0.446 87 K N -1.198 119.296 120.400 0.158 0.000 2.427 87 K HA 0.630 4.978 4.320 0.047 0.000 0.252 87 K C -1.719 174.956 176.600 0.125 0.000 0.931 87 K CA -0.443 55.901 56.287 0.095 0.000 0.793 87 K CB 2.973 35.555 32.500 0.137 0.000 1.211 87 K HN -0.037 nan 8.250 nan 0.000 0.426 88 V N 3.826 123.731 119.914 -0.015 0.000 2.638 88 V HA 0.500 4.648 4.120 0.047 0.000 0.306 88 V C -1.203 174.793 176.094 -0.163 0.000 1.052 88 V CA -0.817 61.500 62.300 0.028 0.000 0.885 88 V CB 1.156 33.010 31.823 0.051 0.000 0.999 88 V HN 0.587 nan 8.190 nan 0.000 0.424 89 F N 3.071 122.980 119.950 -0.070 0.000 2.492 89 F HA 0.772 5.327 4.527 0.046 0.000 0.327 89 F C -0.040 175.591 175.800 -0.281 0.000 1.079 89 F CA -0.963 56.919 58.000 -0.197 0.000 0.967 89 F CB 2.200 41.114 39.000 -0.143 0.000 1.169 89 F HN 0.156 nan 8.300 nan 0.000 0.472 90 V N 3.323 123.029 119.914 -0.346 0.000 2.525 90 V HA 0.460 4.608 4.120 0.047 0.000 0.299 90 V C -0.986 174.775 176.094 -0.554 0.000 1.034 90 V CA -0.898 61.238 62.300 -0.273 0.000 0.863 90 V CB 1.354 33.122 31.823 -0.091 0.000 0.999 90 V HN 0.510 nan 8.190 nan 0.000 0.423 91 F N 1.815 121.738 119.950 -0.046 0.000 2.577 91 F HA 0.922 5.476 4.527 0.045 0.000 0.318 91 F C 0.651 176.279 175.800 -0.288 0.000 1.065 91 F CA -0.731 57.101 58.000 -0.279 0.000 0.929 91 F CB 2.559 41.270 39.000 -0.482 0.000 1.237 91 F HN 0.599 nan 8.300 nan 0.000 0.468 92 G N 1.244 109.905 108.800 -0.232 0.000 2.682 92 G HA2 0.570 4.558 3.960 0.047 0.000 0.300 92 G HA3 0.570 4.558 3.960 0.047 0.000 0.300 92 G C -2.465 172.350 174.900 -0.142 0.000 1.391 92 G CA -0.789 44.247 45.100 -0.106 0.000 0.990 92 G HN 0.613 nan 8.290 nan 0.000 0.501 93 L N 2.533 123.782 121.223 0.043 0.000 2.264 93 L HA 0.635 5.003 4.340 0.047 0.000 0.289 93 L C 1.176 178.082 176.870 0.061 0.000 1.044 93 L CA 1.155 56.058 54.840 0.105 0.000 0.807 93 L CB 0.877 43.026 42.059 0.149 0.000 1.192 93 L HN 1.001 nan 8.230 nan 0.000 0.425 94 S N 3.266 118.998 115.700 0.052 0.000 4.150 94 S HA -0.379 4.119 4.470 0.047 0.000 0.551 94 S C 1.196 175.795 174.600 -0.002 0.000 1.874 94 S CA 2.039 60.295 58.200 0.093 0.000 4.241 94 S CB -1.498 61.856 63.200 0.256 0.000 0.292 94 S HN 1.007 nan 8.310 nan 0.000 0.469 95 L N 2.553 123.767 121.223 -0.014 0.000 2.010 95 L HA -0.026 4.342 4.340 0.047 0.000 0.219 95 L C 2.480 179.221 176.870 -0.215 0.000 1.077 95 L CA 3.309 58.054 54.840 -0.158 0.000 0.773 95 L CB -1.362 40.630 42.059 -0.112 0.000 0.892 95 L HN 0.731 nan 8.230 nan 0.000 0.436 96 G N -1.470 107.341 108.800 0.019 0.000 2.475 96 G HA2 -0.245 3.743 3.960 0.047 0.000 0.220 96 G HA3 -0.245 3.743 3.960 0.047 0.000 0.220 96 G C 1.496 176.437 174.900 0.067 0.000 1.125 96 G CA 0.679 45.889 45.100 0.184 0.000 0.755 96 G HN 0.667 nan 8.290 nan 0.000 0.565 97 G N 1.008 109.787 108.800 -0.035 0.000 2.422 97 G HA2 -0.149 3.839 3.960 0.047 0.000 0.218 97 G HA3 -0.149 3.839 3.960 0.047 0.000 0.218 97 G C 1.739 176.590 174.900 -0.080 0.000 1.146 97 G CA 0.781 45.846 45.100 -0.059 0.000 0.769 97 G HN 0.467 nan 8.290 nan 0.000 0.547 98 I N -0.006 120.437 120.570 -0.211 0.000 2.163 98 I HA -0.163 4.035 4.170 0.047 0.000 0.243 98 I C 2.374 178.379 176.117 -0.187 0.000 1.085 98 I CA 1.045 62.175 61.300 -0.284 0.000 1.347 98 I CB -0.312 37.378 38.000 -0.517 0.000 1.044 98 I HN 0.068 nan 8.210 nan 0.000 0.408 99 F N 0.919 120.925 119.950 0.094 0.000 2.259 99 F HA -0.056 4.498 4.527 0.045 0.000 0.298 99 F C 2.592 178.543 175.800 0.252 0.000 1.088 99 F CA 0.818 58.953 58.000 0.225 0.000 1.358 99 F CB -1.294 37.894 39.000 0.314 0.000 1.040 99 F HN -0.020 nan 8.300 nan 0.000 0.505 100 A N 0.208 123.194 122.820 0.277 0.000 1.883 100 A HA -0.194 4.154 4.320 0.047 0.000 0.217 100 A C 2.259 179.912 177.584 0.115 0.000 1.186 100 A CA 1.745 53.876 52.037 0.157 0.000 0.624 100 A CB -0.608 18.414 19.000 0.036 0.000 0.822 100 A HN 0.180 nan 8.150 nan 0.000 0.444 101 M N -0.575 119.067 119.600 0.069 0.000 2.175 101 M HA -0.071 4.437 4.480 0.047 0.000 0.264 101 M C 2.045 178.371 176.300 0.043 0.000 1.063 101 M CA 1.696 57.019 55.300 0.039 0.000 1.119 101 M CB -1.170 31.433 32.600 0.005 0.000 1.377 101 M HN 0.517 nan 8.290 nan 0.000 0.415 102 K N 0.128 120.548 120.400 0.034 0.000 2.097 102 K HA -0.074 4.274 4.320 0.047 0.000 0.206 102 K C 1.968 178.668 176.600 0.167 0.000 1.049 102 K CA 1.276 57.521 56.287 -0.069 0.000 0.933 102 K CB 0.044 32.269 32.500 -0.458 0.000 0.717 102 K HN 0.232 nan 8.250 nan 0.000 0.442 103 A N 1.386 124.432 122.820 0.376 0.000 1.865 103 A HA -0.167 4.181 4.320 0.047 0.000 0.217 103 A C 2.079 179.782 177.584 0.200 0.000 1.191 103 A CA 1.386 53.665 52.037 0.403 0.000 0.623 103 A CB -0.723 18.466 19.000 0.316 0.000 0.826 103 A HN 0.299 nan 8.150 nan 0.000 0.444 104 L N -0.787 120.508 121.223 0.119 0.000 2.042 104 L HA -0.246 4.122 4.340 0.047 0.000 0.210 104 L C 2.622 179.531 176.870 0.064 0.000 1.076 104 L CA 1.848 56.727 54.840 0.065 0.000 0.749 104 L CB -0.647 41.438 42.059 0.044 0.000 0.893 104 L HN 0.506 nan 8.230 nan 0.000 0.432 105 E N -0.781 119.458 120.200 0.065 0.000 2.106 105 E HA -0.174 4.204 4.350 0.047 0.000 0.192 105 E C 1.880 178.517 176.600 0.062 0.000 0.984 105 E CA 1.856 58.281 56.400 0.041 0.000 0.806 105 E CB 0.074 29.775 29.700 0.002 0.000 0.750 105 E HN 0.598 nan 8.360 nan 0.000 0.458 106 T N -2.813 111.812 114.554 0.118 0.000 2.969 106 T HA 0.246 4.624 4.350 0.047 0.000 0.258 106 T C 0.522 175.320 174.700 0.164 0.000 0.962 106 T CA -0.352 61.835 62.100 0.144 0.000 0.903 106 T CB 0.155 69.140 68.868 0.195 0.000 1.177 106 T HN -0.133 nan 8.240 nan 0.000 0.511 107 L N 3.156 124.484 121.223 0.175 0.000 2.334 107 L HA 0.608 4.976 4.340 0.047 0.000 0.275 107 L C -2.232 174.679 176.870 0.068 0.000 1.036 107 L CA -2.465 52.449 54.840 0.125 0.000 0.807 107 L CB 1.341 43.479 42.059 0.132 0.000 1.231 107 L HN 0.071 nan 8.230 nan 0.000 0.438 108 P HA 0.245 nan 4.420 nan 0.000 0.279 108 P C 0.399 177.704 177.300 0.009 0.000 1.252 108 P CA -0.092 63.021 63.100 0.022 0.000 0.811 108 P CB 1.453 33.163 31.700 0.017 0.000 1.035 109 G N 0.797 109.594 108.800 -0.004 0.000 2.143 109 G HA2 -0.206 3.782 3.960 0.047 0.000 0.249 109 G HA3 -0.206 3.782 3.960 0.047 0.000 0.249 109 G C -0.080 174.797 174.900 -0.039 0.000 0.981 109 G CA -0.131 44.959 45.100 -0.016 0.000 0.665 109 G HN 0.498 nan 8.290 nan 0.000 0.528 110 I N 1.130 121.668 120.570 -0.052 0.000 2.336 110 I HA 0.300 4.498 4.170 0.047 0.000 0.292 110 I C 1.760 177.772 176.117 -0.174 0.000 0.991 110 I CA -0.375 60.861 61.300 -0.106 0.000 1.227 110 I CB 1.480 39.438 38.000 -0.071 0.000 1.366 110 I HN 0.024 nan 8.210 nan 0.000 0.466 111 T N 4.667 119.025 114.554 -0.327 0.000 2.770 111 T HA 0.119 4.497 4.350 0.047 0.000 0.263 111 T C 0.596 175.057 174.700 -0.398 0.000 1.039 111 T CA 1.206 63.051 62.100 -0.424 0.000 1.142 111 T CB 0.119 68.566 68.868 -0.703 0.000 0.868 111 T HN 0.788 nan 8.240 nan 0.000 0.435 112 A N -1.171 121.347 122.820 -0.503 0.000 2.511 112 A HA 0.735 5.083 4.320 0.047 0.000 0.293 112 A C -0.367 177.181 177.584 -0.060 0.000 1.098 112 A CA -0.179 51.782 52.037 -0.126 0.000 0.643 112 A CB 0.703 19.747 19.000 0.072 0.000 1.302 112 A HN 0.632 nan 8.150 nan 0.000 0.446 113 G N -2.060 106.814 108.800 0.124 0.000 2.348 113 G HA2 0.861 4.849 3.960 0.047 0.000 0.296 113 G HA3 0.861 4.849 3.960 0.047 0.000 0.296 113 G C -0.001 174.865 174.900 -0.057 0.000 1.258 113 G CA 0.894 45.791 45.100 -0.339 0.000 0.868 113 G HN 2.659 nan 8.290 nan 0.000 0.488 114 G N -2.259 106.485 108.800 -0.092 0.000 2.368 114 G HA2 0.654 4.642 3.960 0.047 0.000 0.269 114 G HA3 0.654 4.642 3.960 0.047 0.000 0.269 114 G C -1.108 173.820 174.900 0.047 0.000 1.291 114 G CA 0.894 46.066 45.100 0.121 0.000 0.903 114 G HN 2.159 nan 8.290 nan 0.000 0.483 115 V N -2.573 117.370 119.914 0.047 0.000 2.914 115 V HA 0.919 5.067 4.120 0.047 0.000 0.314 115 V C -1.259 174.816 176.094 -0.032 0.000 1.084 115 V CA -1.295 60.938 62.300 -0.112 0.000 0.963 115 V CB 1.743 33.555 31.823 -0.019 0.000 1.025 115 V HN 0.890 nan 8.190 nan 0.000 0.432 116 F N 1.450 121.452 119.950 0.087 0.000 2.427 116 F HA 0.690 5.244 4.527 0.045 0.000 0.348 116 F C 1.061 176.816 175.800 -0.075 0.000 1.125 116 F CA -1.205 56.794 58.000 -0.003 0.000 0.989 116 F CB 1.046 40.005 39.000 -0.069 0.000 1.165 116 F HN 0.758 nan 8.300 nan 0.000 0.442 117 S N 1.553 117.296 115.700 0.072 0.000 3.447 117 S HA -0.200 4.298 4.470 0.047 0.000 0.371 117 S C 0.161 174.810 174.600 0.082 0.000 0.951 117 S CA 0.969 59.171 58.200 0.004 0.000 1.269 117 S CB -1.123 61.970 63.200 -0.177 0.000 0.919 117 S HN 0.673 nan 8.310 nan 0.000 0.516 118 S N 0.420 116.155 115.700 0.058 0.000 2.312 118 S HA 0.521 5.019 4.470 0.047 0.000 0.173 118 S C -1.988 172.634 174.600 0.037 0.000 1.488 118 S CA -1.245 56.983 58.200 0.047 0.000 1.239 118 S CB 0.781 63.984 63.200 0.006 0.000 1.215 118 S HN 0.090 nan 8.310 nan 0.000 0.438 119 P HA 0.014 nan 4.420 nan 0.000 0.225 119 P C 1.146 178.473 177.300 0.046 0.000 1.148 119 P CA 0.456 63.598 63.100 0.069 0.000 0.779 119 P CB -0.024 31.733 31.700 0.094 0.000 0.780 120 I N -5.872 114.708 120.570 0.017 0.000 4.519 120 I HA -0.291 3.907 4.170 0.047 0.000 0.056 120 I C 0.439 176.555 176.117 -0.002 0.000 0.610 120 I CA 0.861 62.156 61.300 -0.008 0.000 0.951 120 I CB -2.209 35.785 38.000 -0.010 0.000 0.858 120 I HN -0.047 nan 8.210 nan 0.000 0.164 121 L N 4.522 125.756 121.223 0.018 0.000 2.584 121 L HA 0.168 4.536 4.340 0.047 0.000 0.272 121 L C -1.794 175.094 176.870 0.029 0.000 1.195 121 L CA -0.190 54.663 54.840 0.021 0.000 0.920 121 L CB -0.701 41.380 42.059 0.035 0.000 1.173 121 L HN 0.119 nan 8.230 nan 0.000 0.489 122 P HA 0.432 nan 4.420 nan 0.000 0.271 122 P C 0.072 177.399 177.300 0.045 0.000 1.218 122 P CA -0.164 62.959 63.100 0.038 0.000 0.780 122 P CB 1.142 32.859 31.700 0.029 0.000 0.901 123 G N 0.066 108.905 108.800 0.064 0.000 2.561 123 G HA2 0.463 4.451 3.960 0.047 0.000 0.310 123 G HA3 0.463 4.451 3.960 0.047 0.000 0.310 123 G C -1.248 173.648 174.900 -0.006 0.000 1.292 123 G CA -0.764 44.354 45.100 0.031 0.000 0.811 123 G HN 0.452 nan 8.290 nan 0.000 0.482 124 K N -0.524 119.838 120.400 -0.063 0.000 2.484 124 K HA 0.517 4.865 4.320 0.047 0.000 0.280 124 K C -0.098 176.393 176.600 -0.182 0.000 1.013 124 K CA 0.501 56.679 56.287 -0.181 0.000 1.029 124 K CB 0.075 32.493 32.500 -0.137 0.000 0.902 124 K HN 1.675 nan 8.250 nan 0.000 0.481 125 H N -1.823 117.091 119.070 -0.260 0.000 2.966 125 H HA 0.524 5.097 4.556 0.028 0.000 0.330 125 H C -0.789 174.258 175.328 -0.469 0.000 1.292 125 H CA -1.142 54.724 56.048 -0.303 0.000 1.127 125 H CB 0.961 30.648 29.762 -0.126 0.000 1.863 125 H HN 0.763 nan 8.280 nan 0.000 0.543 126 H N 0.203 119.440 119.070 0.279 0.000 2.562 126 H HA 0.294 4.874 4.556 0.039 0.000 0.249 126 H C 0.544 176.002 175.328 0.217 0.000 1.195 126 H CA -0.093 56.073 56.048 0.197 0.000 0.938 126 H CB 0.213 30.032 29.762 0.094 0.000 1.891 126 H HN 0.397 nan 8.280 nan 0.000 0.595 127 L N -0.406 121.049 121.223 0.387 0.000 2.217 127 L HA -0.092 4.276 4.340 0.047 0.000 0.211 127 L C 1.794 178.839 176.870 0.291 0.000 1.107 127 L CA 0.530 55.491 54.840 0.201 0.000 0.783 127 L CB -0.057 41.924 42.059 -0.130 0.000 0.919 127 L HN 0.286 nan 8.230 nan 0.000 0.442 128 V N 0.362 120.460 119.914 0.306 0.000 2.244 128 V HA -0.153 3.995 4.120 0.047 0.000 0.244 128 V C -0.126 176.119 176.094 0.253 0.000 1.042 128 V CA 1.930 64.383 62.300 0.254 0.000 1.006 128 V CB -1.596 30.340 31.823 0.190 0.000 0.641 128 V HN 0.331 nan 8.190 nan 0.000 0.446 129 P HA -0.109 nan 4.420 nan 0.000 0.216 129 P C 1.721 179.136 177.300 0.191 0.000 1.150 129 P CA 1.828 65.038 63.100 0.184 0.000 0.837 129 P CB -0.359 31.434 31.700 0.154 0.000 0.786 130 G N -0.813 108.111 108.800 0.207 0.000 2.491 130 G HA2 -0.309 3.679 3.960 0.047 0.000 0.218 130 G HA3 -0.309 3.679 3.960 0.047 0.000 0.218 130 G C 1.457 176.482 174.900 0.208 0.000 1.180 130 G CA 0.528 45.733 45.100 0.176 0.000 0.774 130 G HN 0.214 nan 8.290 nan 0.000 0.562 131 F N 0.973 121.006 119.950 0.139 0.000 2.134 131 F HA -0.003 4.567 4.527 0.071 0.000 0.299 131 F C 2.568 178.479 175.800 0.186 0.000 1.097 131 F CA 1.203 59.291 58.000 0.146 0.000 1.264 131 F CB -0.065 39.027 39.000 0.154 0.000 1.001 131 F HN 0.044 nan 8.300 nan 0.000 0.479 132 L N -0.266 121.209 121.223 0.419 0.000 2.046 132 L HA -0.252 4.116 4.340 0.047 0.000 0.208 132 L C 2.562 179.529 176.870 0.161 0.000 1.077 132 L CA 1.403 56.417 54.840 0.290 0.000 0.747 132 L CB -0.876 41.316 42.059 0.222 0.000 0.896 132 L HN -0.125 nan 8.230 nan 0.000 0.432 133 K N -0.885 119.601 120.400 0.142 0.000 2.057 133 K HA -0.228 4.120 4.320 0.047 0.000 0.207 133 K C 1.907 178.561 176.600 0.090 0.000 1.049 133 K CA 1.495 57.840 56.287 0.097 0.000 0.931 133 K CB -0.819 31.731 32.500 0.083 0.000 0.714 133 K HN 0.464 nan 8.250 nan 0.000 0.440 134 Y N 1.016 121.283 120.300 -0.055 0.000 2.128 134 Y HA -0.207 4.365 4.550 0.038 0.000 0.284 134 Y C 2.300 178.131 175.900 -0.115 0.000 1.154 134 Y CA 1.465 59.498 58.100 -0.111 0.000 1.149 134 Y CB -0.799 37.491 38.460 -0.284 0.000 0.976 134 Y HN 0.145 nan 8.280 nan 0.000 0.505 135 A N 0.266 122.942 122.820 -0.239 0.000 1.877 135 A HA -0.259 4.089 4.320 0.047 0.000 0.216 135 A C 2.252 179.723 177.584 -0.189 0.000 1.186 135 A CA 1.921 53.796 52.037 -0.271 0.000 0.620 135 A CB -1.054 17.941 19.000 -0.009 0.000 0.822 135 A HN 0.681 nan 8.150 nan 0.000 0.443 136 E N -1.584 118.576 120.200 -0.065 0.000 2.058 136 E HA -0.269 4.109 4.350 0.047 0.000 0.194 136 E C 1.859 178.431 176.600 -0.047 0.000 0.997 136 E CA 1.689 58.069 56.400 -0.032 0.000 0.801 136 E CB -0.353 29.361 29.700 0.024 0.000 0.746 136 E HN 0.717 nan 8.360 nan 0.000 0.450 137 Y N 0.361 120.557 120.300 -0.173 0.000 2.224 137 Y HA -0.195 4.381 4.550 0.043 0.000 0.289 137 Y C 2.005 177.758 175.900 -0.244 0.000 1.146 137 Y CA 1.553 59.547 58.100 -0.175 0.000 1.182 137 Y CB -0.051 38.318 38.460 -0.152 0.000 0.983 137 Y HN 0.100 nan 8.280 nan 0.000 0.524 138 M N 0.424 119.738 119.600 -0.477 0.000 2.175 138 M HA -0.187 4.321 4.480 0.047 0.000 0.264 138 M C 1.634 177.667 176.300 -0.444 0.000 1.063 138 M CA 1.243 56.183 55.300 -0.600 0.000 1.119 138 M CB -1.341 30.841 32.600 -0.695 0.000 1.377 138 M HN 0.340 nan 8.290 nan 0.000 0.415 139 N N 0.293 118.807 118.700 -0.310 0.000 2.166 139 N HA -0.169 4.599 4.740 0.047 0.000 0.186 139 N C 1.804 177.193 175.510 -0.202 0.000 1.019 139 N CA 1.088 54.010 53.050 -0.214 0.000 0.856 139 N CB -0.510 37.897 38.487 -0.134 0.000 0.993 139 N HN 0.248 nan 8.380 nan 0.000 0.426 140 R N 0.969 121.339 120.500 -0.217 0.000 2.081 140 R HA 0.096 4.464 4.340 0.047 0.000 0.235 140 R C 2.163 178.331 176.300 -0.221 0.000 1.131 140 R CA 0.817 56.809 56.100 -0.180 0.000 0.960 140 R CB -0.455 29.764 30.300 -0.135 0.000 0.856 140 R HN 0.206 nan 8.270 nan 0.000 0.436 141 L N -0.772 120.240 121.223 -0.352 0.000 2.093 141 L HA -0.031 4.337 4.340 0.047 0.000 0.208 141 L C 2.277 179.022 176.870 -0.209 0.000 1.085 141 L CA 1.261 55.921 54.840 -0.299 0.000 0.755 141 L CB -0.428 41.389 42.059 -0.404 0.000 0.904 141 L HN 0.285 nan 8.230 nan 0.000 0.435 142 A N -0.433 122.242 122.820 -0.240 0.000 2.123 142 A HA 0.188 4.536 4.320 0.047 0.000 0.214 142 A C 1.708 179.217 177.584 -0.126 0.000 1.152 142 A CA 0.744 52.667 52.037 -0.188 0.000 0.728 142 A CB -0.535 18.329 19.000 -0.226 0.000 0.814 142 A HN 0.497 nan 8.150 nan 0.000 0.464 143 G N -1.938 106.791 108.800 -0.120 0.000 2.273 143 G HA2 0.080 4.068 3.960 0.047 0.000 0.280 143 G HA3 0.080 4.068 3.960 0.047 0.000 0.280 143 G C 0.186 175.041 174.900 -0.075 0.000 1.047 143 G CA 1.161 46.211 45.100 -0.084 0.000 0.869 143 G HN 1.272 nan 8.290 nan 0.000 0.502 144 K N -0.325 120.020 120.400 -0.091 0.000 2.208 144 K HA 0.924 5.272 4.320 0.047 0.000 0.247 144 K C 0.836 177.400 176.600 -0.061 0.000 0.953 144 K CA 0.267 56.509 56.287 -0.075 0.000 0.837 144 K CB 1.050 33.496 32.500 -0.090 0.000 1.131 144 K HN 1.690 nan 8.250 nan 0.000 0.431 145 S N 0.041 115.715 115.700 -0.042 0.000 2.584 145 S HA 0.182 4.680 4.470 0.047 0.000 0.270 145 S C 0.103 174.688 174.600 -0.025 0.000 1.346 145 S CA -0.132 58.051 58.200 -0.028 0.000 1.018 145 S CB 0.642 63.832 63.200 -0.017 0.000 0.899 145 S HN 0.736 nan 8.310 nan 0.000 0.542 146 D N 0.105 120.498 120.400 -0.013 0.000 2.455 146 D HA 0.093 4.761 4.640 0.047 0.000 0.241 146 D C 0.303 176.611 176.300 0.013 0.000 1.138 146 D CA 0.271 54.270 54.000 -0.001 0.000 0.877 146 D CB 0.469 41.275 40.800 0.009 0.000 1.187 146 D HN 0.682 nan 8.370 nan 0.000 0.451 147 E N 1.443 121.659 120.200 0.028 0.000 2.624 147 E HA 0.070 4.448 4.350 0.047 0.000 0.210 147 E C 1.103 177.749 176.600 0.077 0.000 0.997 147 E CA -0.120 56.308 56.400 0.047 0.000 0.999 147 E CB 0.545 30.273 29.700 0.046 0.000 1.040 147 E HN 0.338 nan 8.360 nan 0.000 0.469 148 S N 0.472 116.217 115.700 0.074 0.000 2.374 148 S HA -0.192 4.306 4.470 0.047 0.000 0.227 148 S C 1.999 176.647 174.600 0.080 0.000 1.037 148 S CA 1.709 59.964 58.200 0.091 0.000 1.024 148 S CB -0.160 63.086 63.200 0.077 0.000 0.861 148 S HN 0.321 nan 8.310 nan 0.000 0.456 149 T N 2.190 116.781 114.554 0.062 0.000 2.746 149 T HA -0.122 4.256 4.350 0.047 0.000 0.267 149 T C 1.945 176.683 174.700 0.064 0.000 1.039 149 T CA 1.262 63.393 62.100 0.052 0.000 1.142 149 T CB -0.314 68.577 68.868 0.038 0.000 0.866 149 T HN 0.464 nan 8.240 nan 0.000 0.444 150 Q N 0.145 119.994 119.800 0.081 0.000 2.084 150 Q HA -0.010 4.358 4.340 0.047 0.000 0.202 150 Q C 2.331 178.435 176.000 0.173 0.000 0.978 150 Q CA 1.206 57.081 55.803 0.120 0.000 0.844 150 Q CB -0.348 28.455 28.738 0.108 0.000 0.898 150 Q HN 0.512 nan 8.270 nan 0.000 0.426 151 I N 0.413 121.069 120.570 0.144 0.000 2.179 151 I HA -0.284 3.914 4.170 0.047 0.000 0.242 151 I C 1.943 178.117 176.117 0.094 0.000 1.088 151 I CA 1.079 62.463 61.300 0.141 0.000 1.357 151 I CB -0.127 37.978 38.000 0.176 0.000 1.051 151 I HN 0.200 nan 8.210 nan 0.000 0.409 152 L N 0.373 121.639 121.223 0.072 0.000 2.456 152 L HA -0.120 4.248 4.340 0.047 0.000 0.224 152 L C 2.626 179.498 176.870 0.003 0.000 1.148 152 L CA 0.629 55.489 54.840 0.034 0.000 0.825 152 L CB -0.577 41.504 42.059 0.036 0.000 0.937 152 L HN 0.231 nan 8.230 nan 0.000 0.450 153 A N -0.962 121.859 122.820 0.001 0.000 2.015 153 A HA -0.166 4.182 4.320 0.047 0.000 0.219 153 A C 1.728 179.139 177.584 -0.288 0.000 1.163 153 A CA 1.400 53.352 52.037 -0.141 0.000 0.646 153 A CB -0.323 18.574 19.000 -0.172 0.000 0.806 153 A HN 0.431 nan 8.150 nan 0.000 0.448 154 Y N -2.566 117.715 120.300 -0.031 0.000 2.581 154 Y HA 0.198 4.770 4.550 0.038 0.000 0.271 154 Y C 1.866 177.725 175.900 -0.069 0.000 1.100 154 Y CA 0.130 58.206 58.100 -0.040 0.000 1.281 154 Y CB -0.023 38.418 38.460 -0.031 0.000 1.237 154 Y HN 0.244 nan 8.280 nan 0.000 0.514 155 L N 1.777 123.016 121.223 0.028 0.000 1.989 155 L HA -0.066 4.302 4.340 0.047 0.000 0.211 155 L C -0.935 175.924 176.870 -0.019 0.000 1.071 155 L CA 2.186 56.975 54.840 -0.086 0.000 0.749 155 L CB -1.525 40.415 42.059 -0.198 0.000 0.890 155 L HN -0.027 nan 8.230 nan 0.000 0.431 156 P HA -0.094 nan 4.420 nan 0.000 0.216 156 P C 1.625 178.929 177.300 0.007 0.000 1.150 156 P CA 1.737 64.844 63.100 0.011 0.000 0.837 156 P CB -0.400 31.302 31.700 0.003 0.000 0.786 157 G N -0.198 108.603 108.800 0.002 0.000 2.421 157 G HA2 -0.302 3.686 3.960 0.047 0.000 0.216 157 G HA3 -0.302 3.686 3.960 0.047 0.000 0.216 157 G C 1.696 176.607 174.900 0.018 0.000 1.171 157 G CA 0.738 45.841 45.100 0.006 0.000 0.775 157 G HN 0.303 nan 8.290 nan 0.000 0.543 158 Q N -0.391 119.432 119.800 0.037 0.000 2.119 158 Q HA 0.074 4.442 4.340 0.047 0.000 0.201 158 Q C 2.594 178.573 176.000 -0.035 0.000 0.972 158 Q CA 0.700 56.522 55.803 0.032 0.000 0.847 158 Q CB -0.180 28.625 28.738 0.112 0.000 0.903 158 Q HN 0.502 nan 8.270 nan 0.000 0.433 159 L N -0.016 121.177 121.223 -0.051 0.000 2.083 159 L HA -0.156 4.212 4.340 0.047 0.000 0.209 159 L C 2.527 179.374 176.870 -0.039 0.000 1.083 159 L CA 0.940 55.724 54.840 -0.095 0.000 0.752 159 L CB -0.586 41.456 42.059 -0.027 0.000 0.899 159 L HN 0.287 nan 8.230 nan 0.000 0.433 160 A N 0.086 122.904 122.820 -0.003 0.000 1.902 160 A HA -0.173 4.175 4.320 0.047 0.000 0.217 160 A C 2.530 180.116 177.584 0.005 0.000 1.181 160 A CA 1.737 53.778 52.037 0.008 0.000 0.623 160 A CB -0.649 18.356 19.000 0.008 0.000 0.818 160 A HN 0.402 nan 8.150 nan 0.000 0.443 161 A N -0.167 122.654 122.820 0.000 0.000 1.930 161 A HA -0.042 4.306 4.320 0.047 0.000 0.217 161 A C 2.102 179.708 177.584 0.036 0.000 1.175 161 A CA 1.440 53.486 52.037 0.015 0.000 0.627 161 A CB -0.567 18.431 19.000 -0.003 0.000 0.815 161 A HN 0.497 nan 8.150 nan 0.000 0.443 162 I N -0.179 120.384 120.570 -0.013 0.000 2.179 162 I HA -0.240 3.958 4.170 0.047 0.000 0.242 162 I C 1.955 178.072 176.117 0.000 0.000 1.088 162 I CA 1.519 62.800 61.300 -0.032 0.000 1.357 162 I CB -0.443 37.462 38.000 -0.159 0.000 1.051 162 I HN 0.214 nan 8.210 nan 0.000 0.409 163 D N 0.326 120.717 120.400 -0.015 0.000 2.123 163 D HA -0.250 4.418 4.640 0.047 0.000 0.196 163 D C 2.069 178.380 176.300 0.019 0.000 0.992 163 D CA 1.205 55.206 54.000 0.002 0.000 0.833 163 D CB -0.279 40.531 40.800 0.015 0.000 0.954 163 D HN 0.393 nan 8.370 nan 0.000 0.455 164 Q N -0.732 119.086 119.800 0.031 0.000 2.061 164 Q HA -0.186 4.182 4.340 0.047 0.000 0.204 164 Q C 2.180 178.195 176.000 0.024 0.000 0.984 164 Q CA 1.110 56.926 55.803 0.022 0.000 0.846 164 Q CB -0.295 28.459 28.738 0.027 0.000 0.902 164 Q HN 0.283 nan 8.270 nan 0.000 0.421 165 F N 0.471 120.379 119.950 -0.070 0.000 2.102 165 F HA -0.185 4.369 4.527 0.045 0.000 0.298 165 F C 2.112 177.832 175.800 -0.134 0.000 1.105 165 F CA 1.503 59.449 58.000 -0.091 0.000 1.239 165 F CB -0.363 38.604 39.000 -0.055 0.000 0.991 165 F HN 0.188 nan 8.300 nan 0.000 0.474 166 A N -0.240 122.647 122.820 0.112 0.000 1.940 166 A HA -0.241 4.107 4.320 0.047 0.000 0.219 166 A C 2.208 179.751 177.584 -0.068 0.000 1.176 166 A CA 2.421 54.459 52.037 0.002 0.000 0.631 166 A CB -1.631 17.358 19.000 -0.018 0.000 0.814 166 A HN 0.535 nan 8.150 nan 0.000 0.446 167 T N -3.416 111.100 114.554 -0.065 0.000 2.867 167 T HA -0.121 4.257 4.350 0.047 0.000 0.268 167 T C 1.766 176.399 174.700 -0.112 0.000 1.057 167 T CA 2.012 64.070 62.100 -0.070 0.000 1.136 167 T CB -0.900 67.938 68.868 -0.050 0.000 0.874 167 T HN 0.324 nan 8.240 nan 0.000 0.466 168 T N 1.897 116.344 114.554 -0.180 0.000 2.737 168 T HA -0.020 4.358 4.350 0.047 0.000 0.265 168 T C 2.156 176.716 174.700 -0.232 0.000 1.038 168 T CA 1.235 63.197 62.100 -0.230 0.000 1.144 168 T CB -0.585 68.077 68.868 -0.344 0.000 0.866 168 T HN 0.272 nan 8.240 nan 0.000 0.434 169 V N 1.950 121.701 119.914 -0.271 0.000 2.332 169 V HA -0.212 3.936 4.120 0.047 0.000 0.248 169 V C 2.905 178.930 176.094 -0.115 0.000 1.055 169 V CA 1.797 63.975 62.300 -0.203 0.000 1.038 169 V CB -1.285 30.437 31.823 -0.168 0.000 0.651 169 V HN 0.533 nan 8.190 nan 0.000 0.450 170 A N 0.057 122.823 122.820 -0.090 0.000 1.902 170 A HA -0.105 4.243 4.320 0.047 0.000 0.217 170 A C 2.397 179.952 177.584 -0.049 0.000 1.181 170 A CA 2.057 54.063 52.037 -0.052 0.000 0.623 170 A CB -0.792 18.185 19.000 -0.037 0.000 0.818 170 A HN 0.603 nan 8.150 nan 0.000 0.443 171 A N -0.750 122.031 122.820 -0.065 0.000 2.067 171 A HA -0.094 4.254 4.320 0.047 0.000 0.219 171 A C 1.400 178.952 177.584 -0.053 0.000 1.158 171 A CA 1.680 53.684 52.037 -0.055 0.000 0.661 171 A CB -0.309 18.652 19.000 -0.065 0.000 0.801 171 A HN 0.395 nan 8.150 nan 0.000 0.452 172 D N -0.648 119.712 120.400 -0.067 0.000 2.340 172 D HA 0.174 4.842 4.640 0.047 0.000 0.217 172 D C 1.478 177.757 176.300 -0.036 0.000 1.081 172 D CA 0.018 53.984 54.000 -0.057 0.000 0.842 172 D CB 0.098 40.848 40.800 -0.083 0.000 0.934 172 D HN 0.409 nan 8.370 nan 0.000 0.511 173 L N 1.320 122.526 121.223 -0.028 0.000 2.191 173 L HA -0.163 4.205 4.340 0.047 0.000 0.212 173 L C 2.239 179.110 176.870 0.002 0.000 1.103 173 L CA 0.835 55.670 54.840 -0.008 0.000 0.769 173 L CB -0.423 41.636 42.059 -0.001 0.000 0.908 173 L HN 0.181 nan 8.230 nan 0.000 0.438 174 N N 0.796 119.495 118.700 -0.002 0.000 2.364 174 N HA -0.203 4.565 4.740 0.047 0.000 0.183 174 N C 1.646 177.159 175.510 0.006 0.000 1.022 174 N CA 1.187 54.239 53.050 0.003 0.000 0.883 174 N CB -0.297 38.189 38.487 -0.002 0.000 0.965 174 N HN 0.434 nan 8.380 nan 0.000 0.438 175 L N 0.941 122.165 121.223 0.003 0.000 2.395 175 L HA 0.113 4.481 4.340 0.047 0.000 0.218 175 L C 0.474 177.354 176.870 0.017 0.000 1.130 175 L CA -0.017 54.828 54.840 0.007 0.000 0.826 175 L CB 0.009 42.069 42.059 0.002 0.000 0.941 175 L HN -0.069 nan 8.230 nan 0.000 0.451 176 V N 1.673 121.600 119.914 0.021 0.000 2.446 176 V HA -0.013 4.135 4.120 0.047 0.000 0.276 176 V C 1.081 177.197 176.094 0.038 0.000 1.030 176 V CA 0.283 62.602 62.300 0.033 0.000 1.033 176 V CB 0.766 32.614 31.823 0.041 0.000 0.993 176 V HN 0.258 nan 8.190 nan 0.000 0.477 177 K N 2.719 123.140 120.400 0.036 0.000 2.348 177 K HA 0.165 4.513 4.320 0.047 0.000 0.194 177 K C 0.685 177.313 176.600 0.046 0.000 1.052 177 K CA 0.149 56.457 56.287 0.036 0.000 1.004 177 K CB 0.310 32.825 32.500 0.024 0.000 0.873 177 K HN 0.651 nan 8.250 nan 0.000 0.523 178 Q N 1.438 121.267 119.800 0.048 0.000 2.394 178 Q HA 0.138 4.506 4.340 0.047 0.000 0.248 178 Q C -2.452 173.623 176.000 0.125 0.000 0.992 178 Q CA -1.672 54.165 55.803 0.057 0.000 0.888 178 Q CB -0.159 28.597 28.738 0.030 0.000 1.257 178 Q HN -0.091 nan 8.270 nan 0.000 0.462 179 P HA -0.047 nan 4.420 nan 0.000 0.264 179 P C -1.017 176.588 177.300 0.509 0.000 1.183 179 P CA 0.415 63.701 63.100 0.309 0.000 0.763 179 P CB 0.574 32.406 31.700 0.220 0.000 0.807 180 T N 3.854 118.692 114.554 0.473 0.000 2.841 180 T HA 0.427 4.805 4.350 0.047 0.000 0.285 180 T C -0.859 173.938 174.700 0.161 0.000 0.991 180 T CA -0.243 62.049 62.100 0.321 0.000 0.966 180 T CB 0.412 69.387 68.868 0.179 0.000 0.962 180 T HN 0.122 nan 8.240 nan 0.000 0.438 181 F N 3.940 123.721 119.950 -0.282 0.000 2.408 181 F HA 0.704 5.258 4.527 0.046 0.000 0.344 181 F C -0.770 174.972 175.800 -0.097 0.000 1.112 181 F CA -0.997 56.740 58.000 -0.439 0.000 1.096 181 F CB 0.518 39.048 39.000 -0.784 0.000 1.129 181 F HN 0.435 nan 8.300 nan 0.000 0.486 182 I N 5.523 125.753 120.570 -0.566 0.000 2.439 182 I HA 0.431 4.629 4.170 0.047 0.000 0.285 182 I C -0.027 175.690 176.117 -0.667 0.000 1.021 182 I CA -0.615 60.462 61.300 -0.372 0.000 1.091 182 I CB 1.713 39.612 38.000 -0.168 0.000 1.242 182 I HN 0.739 nan 8.210 nan 0.000 0.439 183 G N 4.203 112.896 108.800 -0.178 0.000 2.470 183 G HA2 0.647 4.635 3.960 0.047 0.000 0.320 183 G HA3 0.647 4.635 3.960 0.047 0.000 0.320 183 G C -1.314 173.574 174.900 -0.020 0.000 1.245 183 G CA -0.304 44.834 45.100 0.064 0.000 0.935 183 G HN 0.425 nan 8.290 nan 0.000 0.476 184 Q N 0.948 120.646 119.800 -0.171 0.000 2.305 184 Q HA 0.632 5.000 4.340 0.047 0.000 0.271 184 Q C -0.267 175.414 176.000 -0.530 0.000 1.046 184 Q CA -0.561 55.030 55.803 -0.354 0.000 0.798 184 Q CB 1.868 30.305 28.738 -0.501 0.000 1.286 184 Q HN 0.912 nan 8.270 nan 0.000 0.435 185 A N 2.194 124.790 122.820 -0.374 0.000 2.520 185 A HA 0.469 4.817 4.320 0.047 0.000 0.245 185 A C 1.008 178.219 177.584 -0.622 0.000 1.072 185 A CA 0.525 52.354 52.037 -0.346 0.000 0.761 185 A CB 0.087 19.001 19.000 -0.143 0.000 1.004 185 A HN 0.995 nan 8.150 nan 0.000 0.499 186 G N 0.398 108.878 108.800 -0.534 0.000 2.880 186 G HA2 0.160 4.148 3.960 0.047 0.000 0.209 186 G HA3 0.160 4.148 3.960 0.047 0.000 0.209 186 G C 0.552 175.517 174.900 0.107 0.000 1.157 186 G CA 0.212 45.158 45.100 -0.257 0.000 0.779 186 G HN 0.640 nan 8.290 nan 0.000 0.539 187 Q N 1.163 120.984 119.800 0.036 0.000 2.333 187 Q HA 0.120 4.488 4.340 0.047 0.000 0.365 187 Q C -1.219 174.825 176.000 0.073 0.000 0.882 187 Q CA -0.328 55.527 55.803 0.087 0.000 1.124 187 Q CB 0.979 29.763 28.738 0.077 0.000 1.345 187 Q HN 0.250 nan 8.270 nan 0.000 0.409 188 D N 2.422 122.867 120.400 0.076 0.000 2.338 188 D HA -0.035 4.633 4.640 0.047 0.000 0.255 188 D C 1.083 177.457 176.300 0.123 0.000 1.237 188 D CA 0.243 54.306 54.000 0.106 0.000 0.883 188 D CB 0.982 41.849 40.800 0.111 0.000 1.087 188 D HN 0.231 nan 8.370 nan 0.000 0.485 189 E N 4.743 125.007 120.200 0.106 0.000 2.489 189 E HA -0.075 4.303 4.350 0.047 0.000 0.193 189 E C 0.925 177.617 176.600 0.153 0.000 1.057 189 E CA -0.030 56.427 56.400 0.094 0.000 0.866 189 E CB 0.248 29.970 29.700 0.036 0.000 0.916 189 E HN 0.451 nan 8.360 nan 0.000 0.500 190 L N 1.054 122.313 121.223 0.061 0.000 2.515 190 L HA 0.189 4.557 4.340 0.047 0.000 0.202 190 L C 0.871 177.728 176.870 -0.021 0.000 1.056 190 L CA 0.662 55.475 54.840 -0.045 0.000 0.847 190 L CB 0.871 42.645 42.059 -0.475 0.000 1.131 190 L HN 0.061 nan 8.230 nan 0.000 0.484 191 V N -2.985 116.904 119.914 -0.041 0.000 3.113 191 V HA 0.484 4.632 4.120 0.047 0.000 0.316 191 V C -0.653 175.501 176.094 0.099 0.000 1.125 191 V CA -1.034 61.288 62.300 0.037 0.000 1.026 191 V CB 1.920 33.763 31.823 0.033 0.000 1.080 191 V HN 0.072 nan 8.190 nan 0.000 0.444 192 D N 1.592 122.054 120.400 0.103 0.000 2.402 192 D HA 0.328 4.996 4.640 0.047 0.000 0.235 192 D C 1.351 177.762 176.300 0.186 0.000 1.226 192 D CA 0.800 54.881 54.000 0.135 0.000 0.918 192 D CB 0.983 41.845 40.800 0.104 0.000 1.043 192 D HN 0.864 nan 8.370 nan 0.000 0.506 193 G N 3.936 112.877 108.800 0.234 0.000 2.450 193 G HA2 -0.293 3.695 3.960 0.047 0.000 0.220 193 G HA3 -0.293 3.695 3.960 0.047 0.000 0.220 193 G C 1.577 176.782 174.900 0.508 0.000 1.130 193 G CA 0.313 45.603 45.100 0.316 0.000 0.760 193 G HN 0.492 nan 8.290 nan 0.000 0.557 194 R N -0.721 120.056 120.500 0.462 0.000 2.139 194 R HA -0.050 4.317 4.340 0.047 0.000 0.243 194 R C 2.185 178.735 176.300 0.417 0.000 1.145 194 R CA 0.729 57.114 56.100 0.475 0.000 0.976 194 R CB -0.340 30.124 30.300 0.273 0.000 0.866 194 R HN 0.266 nan 8.270 nan 0.000 0.449 195 L N 0.163 121.552 121.223 0.278 0.000 2.275 195 L HA -0.047 4.321 4.340 0.047 0.000 0.215 195 L C 2.318 179.311 176.870 0.205 0.000 1.119 195 L CA 1.371 56.332 54.840 0.202 0.000 0.790 195 L CB -0.880 41.262 42.059 0.138 0.000 0.919 195 L HN 0.151 nan 8.230 nan 0.000 0.443 196 A N -1.459 121.500 122.820 0.232 0.000 1.972 196 A HA -0.227 4.121 4.320 0.047 0.000 0.219 196 A C 2.094 179.817 177.584 0.232 0.000 1.169 196 A CA 1.353 53.519 52.037 0.215 0.000 0.635 196 A CB -0.755 18.369 19.000 0.207 0.000 0.810 196 A HN 0.420 nan 8.150 nan 0.000 0.446 197 Y N -0.108 120.349 120.300 0.263 0.000 2.242 197 Y HA -0.174 4.404 4.550 0.046 0.000 0.291 197 Y C 2.683 178.581 175.900 -0.003 0.000 1.137 197 Y CA 1.682 59.789 58.100 0.013 0.000 1.181 197 Y CB -0.387 38.027 38.460 -0.077 0.000 0.989 197 Y HN 0.403 nan 8.280 nan 0.000 0.527 198 Q N -0.593 119.321 119.800 0.191 0.000 2.123 198 Q HA -0.145 4.223 4.340 0.047 0.000 0.199 198 Q C 2.200 178.249 176.000 0.082 0.000 0.966 198 Q CA 1.188 57.055 55.803 0.107 0.000 0.845 198 Q CB -0.315 28.479 28.738 0.093 0.000 0.907 198 Q HN 0.424 nan 8.270 nan 0.000 0.439 199 L N 1.249 122.532 121.223 0.101 0.000 1.989 199 L HA -0.227 4.141 4.340 0.047 0.000 0.211 199 L C 2.387 179.307 176.870 0.083 0.000 1.071 199 L CA 1.890 56.782 54.840 0.086 0.000 0.749 199 L CB -0.540 41.578 42.059 0.098 0.000 0.890 199 L HN 0.077 nan 8.230 nan 0.000 0.431 200 R N -0.521 120.042 120.500 0.104 0.000 2.112 200 R HA -0.224 4.144 4.340 0.047 0.000 0.242 200 R C 1.784 178.100 176.300 0.026 0.000 1.137 200 R CA 2.291 58.431 56.100 0.066 0.000 0.944 200 R CB -0.543 29.728 30.300 -0.048 0.000 0.857 200 R HN 0.480 nan 8.270 nan 0.000 0.435 201 D N -0.273 120.137 120.400 0.017 0.000 2.269 201 D HA -0.044 4.624 4.640 0.047 0.000 0.208 201 D C 1.453 177.762 176.300 0.014 0.000 0.963 201 D CA 1.141 55.144 54.000 0.006 0.000 0.864 201 D CB 0.011 40.812 40.800 0.002 0.000 0.936 201 D HN 0.419 nan 8.370 nan 0.000 0.505 202 A N 0.149 122.983 122.820 0.024 0.000 2.119 202 A HA 0.050 4.398 4.320 0.047 0.000 0.216 202 A C 1.498 179.095 177.584 0.022 0.000 1.152 202 A CA 0.099 52.148 52.037 0.020 0.000 0.708 202 A CB -0.331 18.681 19.000 0.021 0.000 0.805 202 A HN 0.177 nan 8.150 nan 0.000 0.460 203 L N 1.566 122.808 121.223 0.032 0.000 2.672 203 L HA 0.130 4.498 4.340 0.047 0.000 0.238 203 L C 1.469 178.360 176.870 0.035 0.000 1.392 203 L CA -0.258 54.605 54.840 0.038 0.000 1.238 203 L CB -0.358 41.736 42.059 0.057 0.000 1.548 203 L HN 0.605 nan 8.230 nan 0.000 0.423 204 I N -3.123 117.462 120.570 0.024 0.000 2.614 204 I HA -0.117 4.081 4.170 0.047 0.000 0.258 204 I C 1.351 177.482 176.117 0.024 0.000 1.189 204 I CA 1.265 62.577 61.300 0.020 0.000 1.462 204 I CB -0.133 37.874 38.000 0.012 0.000 1.092 204 I HN 0.386 nan 8.210 nan 0.000 0.442 205 N N 1.556 120.272 118.700 0.027 0.000 2.205 205 N HA 0.311 5.079 4.740 0.047 0.000 0.201 205 N C 0.582 176.116 175.510 0.040 0.000 1.128 205 N CA 0.333 53.401 53.050 0.029 0.000 0.867 205 N CB 0.678 39.178 38.487 0.022 0.000 0.996 205 N HN 0.402 nan 8.380 nan 0.000 0.503 206 A N 0.711 123.561 122.820 0.051 0.000 2.511 206 A HA 0.447 4.795 4.320 0.047 0.000 0.242 206 A C 1.522 179.151 177.584 0.076 0.000 1.069 206 A CA 0.288 52.368 52.037 0.072 0.000 0.763 206 A CB 0.362 19.418 19.000 0.093 0.000 1.001 206 A HN 0.252 nan 8.150 nan 0.000 0.498 207 A N 2.809 125.677 122.820 0.080 0.000 1.940 207 A HA 0.037 4.385 4.320 0.047 0.000 0.219 207 A C 1.187 178.828 177.584 0.095 0.000 1.176 207 A CA 1.868 53.950 52.037 0.075 0.000 0.631 207 A CB -0.255 18.786 19.000 0.067 0.000 0.814 207 A HN 1.121 nan 8.150 nan 0.000 0.446 208 R N -3.264 117.318 120.500 0.136 0.000 2.663 208 R HA 0.607 4.975 4.340 0.047 0.000 0.267 208 R C -2.156 174.266 176.300 0.204 0.000 1.038 208 R CA -0.795 55.401 56.100 0.160 0.000 0.886 208 R CB 1.272 31.681 30.300 0.182 0.000 1.249 208 R HN -0.062 nan 8.270 nan 0.000 0.463 209 V N 1.642 121.660 119.914 0.173 0.000 2.407 209 V HA 0.248 4.396 4.120 0.047 0.000 0.291 209 V C -1.035 175.156 176.094 0.162 0.000 1.018 209 V CA -0.576 61.825 62.300 0.169 0.000 0.842 209 V CB 1.479 33.371 31.823 0.116 0.000 0.996 209 V HN 0.767 nan 8.190 nan 0.000 0.426 210 D N 4.192 124.693 120.400 0.169 0.000 2.443 210 D HA 0.285 4.953 4.640 0.047 0.000 0.221 210 D C -0.991 175.202 176.300 -0.179 0.000 1.097 210 D CA -0.183 53.880 54.000 0.105 0.000 0.865 210 D CB 0.742 41.768 40.800 0.377 0.000 1.034 210 D HN 0.320 nan 8.370 nan 0.000 0.511 211 F N 4.684 124.418 119.950 -0.361 0.000 2.427 211 F HA 0.389 4.943 4.527 0.046 0.000 0.346 211 F C -0.581 174.857 175.800 -0.602 0.000 1.120 211 F CA -0.481 57.281 58.000 -0.397 0.000 1.033 211 F CB 0.864 39.731 39.000 -0.221 0.000 1.126 211 F HN 0.312 nan 8.300 nan 0.000 0.462 212 H N 5.781 124.395 119.070 -0.761 0.000 2.667 212 H HA 0.133 4.716 4.556 0.046 0.000 0.353 212 H C -1.431 173.450 175.328 -0.744 0.000 1.072 212 H CA -0.672 55.014 56.048 -0.603 0.000 1.214 212 H CB 2.068 31.511 29.762 -0.532 0.000 1.600 212 H HN 0.705 nan 8.280 nan 0.000 0.527 213 W N 4.899 125.836 121.300 -0.606 0.000 2.417 213 W HA 0.243 4.931 4.660 0.046 0.000 0.315 213 W C -1.565 174.661 176.519 -0.488 0.000 1.045 213 W CA -0.746 56.344 57.345 -0.424 0.000 1.221 213 W CB 0.982 30.387 29.460 -0.093 0.000 1.309 213 W HN 0.606 nan 8.180 nan 0.000 0.453 214 Y N 5.717 125.843 120.300 -0.289 0.000 2.700 214 Y HA 0.075 4.653 4.550 0.046 0.000 0.333 214 Y C 1.356 177.177 175.900 -0.132 0.000 1.036 214 Y CA -0.411 57.600 58.100 -0.147 0.000 1.287 214 Y CB 0.248 38.605 38.460 -0.172 0.000 1.132 214 Y HN 0.341 nan 8.280 nan 0.000 0.510 215 D N 1.247 121.739 120.400 0.153 0.000 2.126 215 D HA -0.234 4.434 4.640 0.047 0.000 0.190 215 D C 1.515 177.912 176.300 0.163 0.000 1.001 215 D CA 2.208 56.355 54.000 0.246 0.000 0.841 215 D CB 0.001 40.938 40.800 0.228 0.000 0.949 215 D HN 0.700 nan 8.370 nan 0.000 0.446 216 D N -0.602 119.866 120.400 0.114 0.000 2.363 216 D HA 0.186 4.854 4.640 0.047 0.000 0.214 216 D C 0.056 176.388 176.300 0.054 0.000 1.093 216 D CA -0.209 53.843 54.000 0.087 0.000 0.837 216 D CB -0.255 40.590 40.800 0.076 0.000 0.948 216 D HN 0.076 nan 8.370 nan 0.000 0.507 217 A N 0.919 123.759 122.820 0.035 0.000 2.354 217 A HA 0.432 4.780 4.320 0.047 0.000 0.269 217 A C 0.605 178.184 177.584 -0.007 0.000 1.109 217 A CA -0.580 51.458 52.037 0.001 0.000 0.800 217 A CB 0.920 19.906 19.000 -0.023 0.000 1.045 217 A HN -0.069 nan 8.150 nan 0.000 0.489 218 K N 0.323 120.725 120.400 0.002 0.000 2.140 218 K HA 0.076 4.424 4.320 0.047 0.000 0.237 218 K C 1.150 177.767 176.600 0.028 0.000 1.045 218 K CA -0.181 56.123 56.287 0.029 0.000 0.896 218 K CB -0.091 32.430 32.500 0.035 0.000 1.122 218 K HN 0.895 nan 8.250 nan 0.000 0.503 219 H N 0.240 119.294 119.070 -0.026 0.000 2.319 219 H HA -0.097 4.490 4.556 0.052 0.000 0.297 219 H C 0.174 175.477 175.328 -0.042 0.000 1.097 219 H CA 1.666 57.699 56.048 -0.026 0.000 1.285 219 H CB 0.008 29.773 29.762 0.006 0.000 1.368 219 H HN 0.117 nan 8.280 nan 0.000 0.495 220 V N 4.146 123.978 119.914 -0.136 0.000 2.071 220 V HA 0.017 4.165 4.120 0.047 0.000 0.254 220 V C 1.676 177.650 176.094 -0.200 0.000 1.456 220 V CA 0.452 62.623 62.300 -0.216 0.000 1.383 220 V CB -1.114 30.647 31.823 -0.102 0.000 1.433 220 V HN 0.521 nan 8.190 nan 0.000 0.499 221 I N 0.593 121.007 120.570 -0.261 0.000 2.916 221 I HA -0.098 4.100 4.170 0.047 0.000 0.267 221 I C 2.127 178.051 176.117 -0.322 0.000 1.263 221 I CA 1.500 62.619 61.300 -0.302 0.000 1.471 221 I CB -0.659 37.091 38.000 -0.416 0.000 1.089 221 I HN 0.551 nan 8.210 nan 0.000 0.468 222 T N -1.926 112.447 114.554 -0.302 0.000 3.055 222 T HA 0.117 4.495 4.350 0.047 0.000 0.265 222 T C 1.492 176.080 174.700 -0.187 0.000 1.111 222 T CA 0.859 62.785 62.100 -0.289 0.000 1.118 222 T CB 0.108 68.816 68.868 -0.266 0.000 0.909 222 T HN 0.307 nan 8.240 nan 0.000 0.501 223 V N 1.297 121.111 119.914 -0.167 0.000 3.371 223 V HA 0.202 4.350 4.120 0.047 0.000 0.246 223 V C 1.197 177.311 176.094 0.032 0.000 1.303 223 V CA 0.266 62.469 62.300 -0.163 0.000 1.156 223 V CB 0.084 31.743 31.823 -0.272 0.000 0.929 223 V HN 0.603 nan 8.190 nan 0.000 0.459 224 N N 0.862 119.562 118.700 0.001 0.000 2.385 224 N HA -0.022 4.746 4.740 0.047 0.000 0.291 224 N C 1.518 177.068 175.510 0.067 0.000 1.298 224 N CA 0.560 53.628 53.050 0.030 0.000 0.955 224 N CB -0.351 38.125 38.487 -0.018 0.000 1.096 224 N HN 0.095 nan 8.380 nan 0.000 0.543 225 S N -2.590 113.118 115.700 0.013 0.000 2.440 225 S HA -0.118 4.380 4.470 0.047 0.000 0.238 225 S C 1.663 176.217 174.600 -0.077 0.000 1.010 225 S CA 0.727 58.917 58.200 -0.017 0.000 0.972 225 S CB -1.046 62.152 63.200 -0.004 0.000 0.774 225 S HN 0.774 nan 8.310 nan 0.000 0.501 226 A N 2.290 125.048 122.820 -0.103 0.000 2.208 226 A HA 0.023 4.371 4.320 0.047 0.000 0.209 226 A C 1.972 179.372 177.584 -0.307 0.000 1.161 226 A CA 0.766 52.684 52.037 -0.197 0.000 0.782 226 A CB -1.044 17.774 19.000 -0.302 0.000 0.816 226 A HN 0.901 nan 8.150 nan 0.000 0.477 227 H N -0.863 118.024 119.070 -0.306 0.000 2.353 227 H HA -0.185 4.399 4.556 0.047 0.000 0.300 227 H C 1.648 176.804 175.328 -0.286 0.000 1.090 227 H CA 1.842 57.688 56.048 -0.336 0.000 1.327 227 H CB -0.680 28.948 29.762 -0.224 0.000 1.383 227 H HN 0.703 nan 8.280 nan 0.000 0.508 228 H N 0.947 119.595 119.070 -0.704 0.000 2.319 228 H HA -0.029 4.555 4.556 0.048 0.000 0.299 228 H C 2.626 177.807 175.328 -0.244 0.000 1.092 228 H CA 1.390 57.163 56.048 -0.457 0.000 1.302 228 H CB 0.098 29.601 29.762 -0.433 0.000 1.373 228 H HN 0.561 nan 8.280 nan 0.000 0.497 229 A N 0.824 123.600 122.820 -0.073 0.000 1.902 229 A HA -0.153 4.194 4.320 0.047 0.000 0.217 229 A C 2.275 179.843 177.584 -0.027 0.000 1.181 229 A CA 1.447 53.491 52.037 0.011 0.000 0.623 229 A CB -0.676 18.412 19.000 0.145 0.000 0.818 229 A HN 0.343 nan 8.150 nan 0.000 0.443 230 L N 0.159 121.223 121.223 -0.264 0.000 2.017 230 L HA -0.164 4.204 4.340 0.047 0.000 0.208 230 L C 2.163 178.845 176.870 -0.313 0.000 1.073 230 L CA 2.581 57.190 54.840 -0.385 0.000 0.745 230 L CB -0.738 40.884 42.059 -0.728 0.000 0.894 230 L HN 0.529 nan 8.230 nan 0.000 0.432 231 E N -0.394 119.647 120.200 -0.265 0.000 2.058 231 E HA -0.266 4.112 4.350 0.047 0.000 0.194 231 E C 2.068 178.579 176.600 -0.147 0.000 0.997 231 E CA 1.801 58.079 56.400 -0.204 0.000 0.801 231 E CB -0.202 29.449 29.700 -0.081 0.000 0.746 231 E HN 0.622 nan 8.360 nan 0.000 0.450 232 E N 0.595 120.742 120.200 -0.089 0.000 2.058 232 E HA -0.202 4.176 4.350 0.047 0.000 0.194 232 E C 1.738 178.312 176.600 -0.044 0.000 0.997 232 E CA 1.256 57.628 56.400 -0.047 0.000 0.801 232 E CB -0.028 29.660 29.700 -0.021 0.000 0.746 232 E HN 0.249 nan 8.360 nan 0.000 0.450 233 D N 0.175 120.535 120.400 -0.066 0.000 2.144 233 D HA -0.105 4.563 4.640 0.047 0.000 0.200 233 D C 2.084 178.361 176.300 -0.038 0.000 0.978 233 D CA 0.674 54.644 54.000 -0.050 0.000 0.833 233 D CB -0.164 40.527 40.800 -0.181 0.000 0.961 233 D HN 0.020 nan 8.370 nan 0.000 0.470 234 V N 1.124 120.829 119.914 -0.348 0.000 2.358 234 V HA -0.177 3.971 4.120 0.047 0.000 0.246 234 V C 2.504 178.442 176.094 -0.260 0.000 1.047 234 V CA 0.991 62.905 62.300 -0.644 0.000 1.035 234 V CB -0.266 31.018 31.823 -0.898 0.000 0.658 234 V HN 0.161 nan 8.190 nan 0.000 0.452 235 I N 0.399 120.867 120.570 -0.171 0.000 2.226 235 I HA -0.222 3.976 4.170 0.047 0.000 0.245 235 I C 2.659 178.792 176.117 0.026 0.000 1.100 235 I CA 1.408 62.671 61.300 -0.061 0.000 1.374 235 I CB -0.550 37.461 38.000 0.018 0.000 1.057 235 I HN 0.284 nan 8.210 nan 0.000 0.413 236 A N 0.744 123.603 122.820 0.065 0.000 1.908 236 A HA -0.278 4.070 4.320 0.047 0.000 0.218 236 A C 2.241 179.940 177.584 0.192 0.000 1.181 236 A CA 1.600 53.712 52.037 0.125 0.000 0.627 236 A CB -1.020 18.066 19.000 0.144 0.000 0.818 236 A HN 0.471 nan 8.150 nan 0.000 0.445 237 F N 0.423 120.434 119.950 0.102 0.000 2.069 237 F HA -0.213 4.342 4.527 0.048 0.000 0.298 237 F C 2.296 178.176 175.800 0.133 0.000 1.113 237 F CA 2.264 60.383 58.000 0.197 0.000 1.214 237 F CB -0.338 38.848 39.000 0.310 0.000 0.978 237 F HN 0.172 nan 8.300 nan 0.000 0.474 238 M N -0.174 119.383 119.600 -0.071 0.000 2.117 238 M HA -0.250 4.258 4.480 0.047 0.000 0.262 238 M C 2.216 178.438 176.300 -0.131 0.000 1.065 238 M CA 1.833 56.877 55.300 -0.426 0.000 1.114 238 M CB -0.656 31.450 32.600 -0.823 0.000 1.361 238 M HN 0.255 nan 8.290 nan 0.000 0.408 239 Q N -0.255 119.543 119.800 -0.004 0.000 2.167 239 Q HA -0.218 4.150 4.340 0.047 0.000 0.202 239 Q C 2.083 178.116 176.000 0.055 0.000 0.970 239 Q CA 1.157 57.001 55.803 0.069 0.000 0.855 239 Q CB -0.101 28.688 28.738 0.084 0.000 0.911 239 Q HN 0.366 nan 8.270 nan 0.000 0.438 240 Q N 0.635 120.454 119.800 0.032 0.000 2.167 240 Q HA -0.142 4.226 4.340 0.047 0.000 0.202 240 Q C 0.690 176.696 176.000 0.010 0.000 0.970 240 Q CA 1.128 56.950 55.803 0.031 0.000 0.855 240 Q CB 0.358 29.127 28.738 0.051 0.000 0.911 240 Q HN 0.212 nan 8.270 nan 0.000 0.438 241 E N -0.125 120.066 120.200 -0.015 0.000 2.451 241 E HA 0.098 4.476 4.350 0.047 0.000 0.194 241 E C -0.284 176.398 176.600 0.137 0.000 1.027 241 E CA -0.155 56.261 56.400 0.026 0.000 0.914 241 E CB -0.317 29.355 29.700 -0.045 0.000 1.054 241 E HN 0.253 nan 8.360 nan 0.000 0.461 242 N N 0.000 118.784 118.700 0.140 0.000 1.763 242 N HA 0.000 4.768 4.740 0.047 0.000 0.220 242 N CA 0.000 53.148 53.050 0.164 0.000 0.885 242 N CB 0.000 38.577 38.487 0.150 0.000 1.341 242 N HN 0.000 nan 8.380 nan 0.000 0.667