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 2xqd_1_D DATA FIRST_RESID 2 DATA SEQUENCE GRYIGPVCRL CRREGVKLYL KGERCYSPKC AMERRPYPPG QHGQKRARRP DATA SEQUENCE SDYAVRLREK QKLRRIYGIS ERQFRNLFEE ASKKKGVTGS VFLGLLESRL DATA SEQUENCE DNVVYRLGFA VSRRQARQLV RHGHITVNGR RVDLPSYRVR PGDEIAVAEK DATA SEQUENCE SRNLELIRQN LEAMKGRKVG PWLSLDVEGM KGKFLRLPDR EDLALPVNEQ DATA SEQUENCE LVIEFYSR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.951 174.900 0.084 0.000 0.946 2 G CA 0.000 45.141 45.100 0.068 0.000 0.502 3 R N 0.459 121.010 120.500 0.084 0.000 4.326 3 R HA -0.212 4.128 4.340 -0.000 0.000 0.141 3 R C 0.939 177.320 176.300 0.134 0.000 0.356 3 R CA 0.663 56.822 56.100 0.100 0.000 0.851 3 R CB -1.448 28.894 30.300 0.070 0.000 1.039 3 R HN 1.275 nan 8.270 nan 0.000 0.246 4 Y N 3.841 124.145 120.300 0.008 0.000 2.031 4 Y HA -0.433 4.117 4.550 -0.000 0.000 0.169 4 Y C 0.991 176.892 175.900 0.001 0.000 1.168 4 Y CA 2.034 60.134 58.100 -0.001 0.000 0.813 4 Y CB -0.387 38.065 38.460 -0.013 0.000 0.648 4 Y HN 0.802 nan 8.280 nan 0.000 0.607 5 I N -0.198 120.191 120.570 -0.303 0.000 8.192 5 I HA -0.076 4.094 4.170 -0.000 0.000 0.126 5 I C 0.302 176.037 176.117 -0.638 0.000 1.847 5 I CA 1.064 62.142 61.300 -0.370 0.000 2.049 5 I CB -1.398 36.525 38.000 -0.128 0.000 3.776 5 I HN 0.959 nan 8.210 nan 0.000 0.173 6 G N 5.142 113.469 108.800 -0.789 0.000 2.341 6 G HA2 0.444 4.404 3.960 -0.000 0.000 0.293 6 G HA3 0.444 4.404 3.960 -0.000 0.000 0.293 6 G C -3.233 171.399 174.900 -0.445 0.000 1.298 6 G CA -0.924 43.828 45.100 -0.579 0.000 0.868 6 G HN 0.283 nan 8.290 nan 0.000 0.540 7 P HA 0.207 nan 4.420 nan 0.000 0.261 7 P C 1.027 178.346 177.300 0.032 0.000 1.173 7 P CA 0.444 63.527 63.100 -0.029 0.000 0.760 7 P CB 0.951 32.676 31.700 0.042 0.000 0.783 8 V N 0.631 120.545 119.914 0.000 0.000 2.911 8 V HA -0.026 4.094 4.120 -0.000 0.000 0.237 8 V C 1.886 177.990 176.094 0.017 0.000 1.156 8 V CA 0.682 63.010 62.300 0.047 0.000 1.180 8 V CB -0.976 30.840 31.823 -0.012 0.000 0.932 8 V HN 0.447 nan 8.190 nan 0.000 0.483 9 C N 1.464 120.750 119.300 -0.023 0.000 2.430 9 C HA -0.048 4.412 4.460 -0.000 0.000 0.288 9 C C 2.994 177.960 174.990 -0.040 0.000 1.448 9 C CA 1.750 60.736 59.018 -0.053 0.000 1.784 9 C CB -1.532 26.168 27.740 -0.067 0.000 1.776 9 C HN 0.679 nan 8.230 nan 0.000 0.547 10 R N 0.737 121.234 120.500 -0.003 0.000 2.092 10 R HA -0.080 4.260 4.340 -0.000 0.000 0.231 10 R C 1.837 178.138 176.300 0.001 0.000 1.119 10 R CA 1.555 57.660 56.100 0.009 0.000 0.970 10 R CB -0.372 29.953 30.300 0.041 0.000 0.864 10 R HN 0.456 nan 8.270 nan 0.000 0.440 11 L N 0.254 121.484 121.223 0.011 0.000 2.044 11 L HA -0.141 4.199 4.340 -0.000 0.000 0.205 11 L C 2.846 179.685 176.870 -0.052 0.000 1.075 11 L CA 0.902 55.729 54.840 -0.023 0.000 0.747 11 L CB -0.796 41.257 42.059 -0.011 0.000 0.903 11 L HN 0.280 nan 8.230 nan 0.000 0.435 12 C N 0.264 119.525 119.300 -0.064 0.000 2.349 12 C HA -0.229 4.231 4.460 -0.000 0.000 0.274 12 C C 3.050 177.982 174.990 -0.096 0.000 1.178 12 C CA 1.028 59.982 59.018 -0.107 0.000 1.769 12 C CB -0.934 26.727 27.740 -0.133 0.000 2.047 12 C HN 0.427 nan 8.230 nan 0.000 0.448 13 R N 0.172 120.624 120.500 -0.080 0.000 2.151 13 R HA -0.168 4.172 4.340 -0.000 0.000 0.220 13 R C 2.241 178.517 176.300 -0.040 0.000 1.120 13 R CA 1.843 57.901 56.100 -0.069 0.000 0.882 13 R CB -0.908 29.358 30.300 -0.057 0.000 0.806 13 R HN 0.388 nan 8.270 nan 0.000 0.440 14 R N 1.454 121.942 120.500 -0.019 0.000 2.301 14 R HA -0.279 4.061 4.340 -0.000 0.000 0.250 14 R C 1.863 178.146 176.300 -0.028 0.000 1.102 14 R CA 2.511 58.603 56.100 -0.013 0.000 0.933 14 R CB -0.910 29.374 30.300 -0.026 0.000 0.955 14 R HN 0.275 nan 8.270 nan 0.000 0.439 15 E N -1.423 118.747 120.200 -0.050 0.000 2.204 15 E HA 0.047 4.397 4.350 -0.000 0.000 0.195 15 E C 1.421 177.993 176.600 -0.046 0.000 0.990 15 E CA 1.532 57.898 56.400 -0.057 0.000 0.821 15 E CB -0.362 29.295 29.700 -0.072 0.000 0.750 15 E HN 0.646 nan 8.360 nan 0.000 0.477 16 G N -0.724 108.048 108.800 -0.047 0.000 3.206 16 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.217 16 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.217 16 G C 0.270 175.134 174.900 -0.060 0.000 1.350 16 G CA 0.090 45.165 45.100 -0.042 0.000 0.836 16 G HN 0.200 nan 8.290 nan 0.000 0.548 17 V N 3.345 123.223 119.914 -0.061 0.000 2.485 17 V HA 0.245 4.365 4.120 -0.000 0.000 0.287 17 V C 1.271 177.287 176.094 -0.130 0.000 1.022 17 V CA 0.537 62.793 62.300 -0.073 0.000 1.067 17 V CB 1.302 33.095 31.823 -0.050 0.000 0.967 17 V HN 0.522 nan 8.190 nan 0.000 0.479 18 K N 4.881 125.181 120.400 -0.166 0.000 2.320 18 K HA -0.023 4.297 4.320 -0.000 0.000 0.269 18 K C -0.482 175.842 176.600 -0.461 0.000 1.182 18 K CA -0.173 55.939 56.287 -0.293 0.000 1.190 18 K CB -0.117 32.208 32.500 -0.292 0.000 0.850 18 K HN 0.425 nan 8.250 nan 0.000 0.467 19 L N 4.994 125.985 121.223 -0.387 0.000 2.379 19 L HA 0.212 4.552 4.340 -0.000 0.000 0.269 19 L C -0.774 175.789 176.870 -0.513 0.000 1.084 19 L CA -0.132 54.492 54.840 -0.360 0.000 0.802 19 L CB 0.809 42.757 42.059 -0.185 0.000 1.175 19 L HN 0.444 nan 8.230 nan 0.000 0.448 20 Y N 4.685 124.915 120.300 -0.117 0.000 2.717 20 Y HA 0.347 4.897 4.550 -0.000 0.000 0.329 20 Y C 0.337 176.142 175.900 -0.157 0.000 1.017 20 Y CA -0.307 57.699 58.100 -0.157 0.000 1.275 20 Y CB 0.370 38.745 38.460 -0.143 0.000 1.109 20 Y HN 0.388 nan 8.280 nan 0.000 0.511 21 L N 1.839 123.033 121.223 -0.047 0.000 2.959 21 L HA 0.355 4.695 4.340 -0.000 0.000 0.259 21 L C 0.943 177.786 176.870 -0.045 0.000 1.185 21 L CA 0.227 55.028 54.840 -0.064 0.000 0.998 21 L CB 0.271 42.295 42.059 -0.058 0.000 1.337 21 L HN 0.445 nan 8.230 nan 0.000 0.555 22 K N -0.514 119.871 120.400 -0.025 0.000 2.562 22 K HA 0.292 4.612 4.320 -0.000 0.000 0.218 22 K C 1.426 178.039 176.600 0.021 0.000 1.374 22 K CA 0.482 56.762 56.287 -0.011 0.000 0.996 22 K CB 1.573 34.056 32.500 -0.027 0.000 1.127 22 K HN 0.166 nan 8.250 nan 0.000 0.603 23 G N 2.329 111.138 108.800 0.015 0.000 5.186 23 G HA2 -0.437 3.523 3.960 -0.000 0.000 0.291 23 G HA3 -0.437 3.523 3.960 -0.000 0.000 0.291 23 G C 1.002 175.915 174.900 0.023 0.000 1.394 23 G CA 1.102 46.227 45.100 0.041 0.000 1.121 23 G HN 0.310 nan 8.290 nan 0.000 0.802 24 E N 0.609 120.861 120.200 0.087 0.000 1.949 24 E HA -0.133 4.217 4.350 -0.000 0.000 0.205 24 E C 2.475 179.129 176.600 0.090 0.000 0.957 24 E CA 1.307 57.777 56.400 0.118 0.000 0.886 24 E CB -0.589 29.155 29.700 0.074 0.000 0.824 24 E HN 0.528 nan 8.360 nan 0.000 0.555 25 R N 0.261 120.787 120.500 0.044 0.000 2.174 25 R HA -0.186 4.154 4.340 -0.000 0.000 0.253 25 R C 2.242 178.543 176.300 0.002 0.000 1.165 25 R CA 1.730 57.847 56.100 0.028 0.000 0.984 25 R CB -0.626 29.678 30.300 0.007 0.000 0.873 25 R HN 0.259 nan 8.270 nan 0.000 0.456 26 C N 0.212 119.473 119.300 -0.064 0.000 2.485 26 C HA -0.017 4.443 4.460 -0.000 0.000 0.283 26 C C 1.259 176.173 174.990 -0.126 0.000 1.478 26 C CA 0.274 59.224 59.018 -0.114 0.000 1.741 26 C CB -1.377 26.291 27.740 -0.119 0.000 1.675 26 C HN 0.538 nan 8.230 nan 0.000 0.573 27 Y N -1.117 119.260 120.300 0.128 0.000 2.430 27 Y HA 0.155 4.705 4.550 -0.000 0.000 0.248 27 Y C 1.761 177.699 175.900 0.063 0.000 1.108 27 Y CA -0.307 57.857 58.100 0.107 0.000 1.264 27 Y CB 0.020 38.510 38.460 0.050 0.000 1.172 27 Y HN 0.060 nan 8.280 nan 0.000 0.520 28 S N 2.434 118.230 115.700 0.158 0.000 2.606 28 S HA 0.044 4.514 4.470 -0.000 0.000 0.257 28 S C -2.071 172.569 174.600 0.068 0.000 1.327 28 S CA -0.718 57.539 58.200 0.095 0.000 0.984 28 S CB -0.023 63.212 63.200 0.059 0.000 0.941 28 S HN 0.079 nan 8.310 nan 0.000 0.576 29 P HA 0.224 nan 4.420 nan 0.000 0.218 29 P C -0.805 176.502 177.300 0.012 0.000 1.793 29 P CA -0.065 63.053 63.100 0.029 0.000 0.941 29 P CB -0.866 30.849 31.700 0.025 0.000 1.919 30 K N -1.456 118.947 120.400 0.006 0.000 3.409 30 K HA 0.072 4.392 4.320 -0.000 0.000 0.141 30 K C 0.350 176.931 176.600 -0.031 0.000 0.943 30 K CA -0.371 55.908 56.287 -0.014 0.000 0.969 30 K CB -1.217 31.278 32.500 -0.009 0.000 0.637 30 K HN 0.001 nan 8.250 nan 0.000 0.386 31 C N 1.088 120.362 119.300 -0.042 0.000 2.485 31 C HA 0.278 4.738 4.460 -0.000 0.000 0.283 31 C C 1.868 176.804 174.990 -0.089 0.000 1.478 31 C CA 1.319 60.293 59.018 -0.075 0.000 1.741 31 C CB -1.728 25.945 27.740 -0.112 0.000 1.675 31 C HN 0.869 nan 8.230 nan 0.000 0.573 32 A N -0.928 121.844 122.820 -0.079 0.000 2.640 32 A HA -0.395 3.925 4.320 -0.000 0.000 0.233 32 A C 1.499 179.002 177.584 -0.135 0.000 0.621 32 A CA 1.954 53.932 52.037 -0.097 0.000 1.214 32 A CB -2.140 16.805 19.000 -0.092 0.000 1.351 32 A HN 0.668 nan 8.150 nan 0.000 0.694 33 M N -0.057 119.462 119.600 -0.135 0.000 2.213 33 M HA 0.031 4.511 4.480 -0.000 0.000 0.263 33 M C 1.285 177.511 176.300 -0.124 0.000 1.062 33 M CA 2.729 57.940 55.300 -0.149 0.000 1.105 33 M CB -0.260 32.249 32.600 -0.152 0.000 1.385 33 M HN 0.526 nan 8.290 nan 0.000 0.417 34 E N -0.567 119.576 120.200 -0.094 0.000 2.463 34 E HA 0.015 4.365 4.350 -0.000 0.000 0.191 34 E C 1.539 178.102 176.600 -0.062 0.000 1.083 34 E CA 0.407 56.771 56.400 -0.060 0.000 0.872 34 E CB -0.079 29.603 29.700 -0.031 0.000 0.966 34 E HN 0.546 nan 8.360 nan 0.000 0.491 35 R N -0.714 119.728 120.500 -0.097 0.000 2.702 35 R HA 0.296 4.636 4.340 -0.000 0.000 0.223 35 R C -0.397 175.815 176.300 -0.146 0.000 0.953 35 R CA 0.137 56.182 56.100 -0.091 0.000 1.068 35 R CB 0.666 30.922 30.300 -0.072 0.000 1.600 35 R HN -0.079 nan 8.270 nan 0.000 0.602 36 R N 0.125 120.460 120.500 -0.275 0.000 3.033 36 R HA 0.241 4.581 4.340 -0.000 0.000 0.236 36 R C -2.693 173.147 176.300 -0.767 0.000 1.774 36 R CA -1.350 54.381 56.100 -0.614 0.000 1.401 36 R CB 1.520 31.417 30.300 -0.672 0.000 1.539 36 R HN -0.056 nan 8.270 nan 0.000 0.618 37 P HA -0.083 nan 4.420 nan 0.000 0.285 37 P C -1.121 176.082 177.300 -0.162 0.000 1.521 37 P CA 0.561 63.509 63.100 -0.254 0.000 0.792 37 P CB -0.380 31.252 31.700 -0.114 0.000 1.613 38 Y N -3.774 116.519 120.300 -0.012 0.000 2.602 38 Y HA 0.793 5.343 4.550 -0.000 0.000 0.342 38 Y C -2.946 172.950 175.900 -0.008 0.000 1.029 38 Y CA -4.460 53.636 58.100 -0.007 0.000 1.080 38 Y CB -0.535 37.926 38.460 0.000 0.000 1.284 38 Y HN -0.296 nan 8.280 nan 0.000 0.485 39 P HA 0.111 nan 4.420 nan 0.000 0.269 39 P C -2.390 175.038 177.300 0.213 0.000 1.215 39 P CA -0.581 62.613 63.100 0.157 0.000 0.780 39 P CB 0.242 32.005 31.700 0.105 0.000 0.898 40 P HA 0.207 nan 4.420 nan 0.000 0.282 40 P C 0.054 177.406 177.300 0.085 0.000 1.286 40 P CA 0.369 63.538 63.100 0.115 0.000 0.777 40 P CB 0.216 31.955 31.700 0.064 0.000 1.184 41 G N -0.557 108.273 108.800 0.051 0.000 2.730 41 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.686 41 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.686 41 G C 0.637 175.499 174.900 -0.064 0.000 1.343 41 G CA 0.204 45.306 45.100 0.004 0.000 0.826 41 G HN 0.639 nan 8.290 nan 0.000 0.582 42 Q N -0.795 118.904 119.800 -0.168 0.000 2.376 42 Q HA -0.201 4.139 4.340 -0.000 0.000 0.211 42 Q C 1.645 177.393 176.000 -0.421 0.000 0.986 42 Q CA 2.342 57.954 55.803 -0.318 0.000 0.886 42 Q CB -0.075 28.395 28.738 -0.447 0.000 0.927 42 Q HN 0.789 nan 8.270 nan 0.000 0.457 43 H N -1.897 117.148 119.070 -0.043 0.000 2.334 43 H HA 0.158 4.714 4.556 -0.000 0.000 0.307 43 H C 1.859 177.125 175.328 -0.103 0.000 1.092 43 H CA 0.940 56.950 56.048 -0.063 0.000 1.567 43 H CB -0.673 29.067 29.762 -0.038 0.000 1.505 43 H HN 0.374 nan 8.280 nan 0.000 0.637 44 G N 1.393 110.242 108.800 0.081 0.000 3.237 44 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.235 44 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.235 44 G C 0.785 175.642 174.900 -0.071 0.000 1.389 44 G CA 1.653 46.769 45.100 0.026 0.000 1.348 44 G HN 0.605 nan 8.290 nan 0.000 0.723 45 Q N -0.377 119.280 119.800 -0.238 0.000 2.769 45 Q HA 0.650 4.990 4.340 -0.000 0.000 0.375 45 Q C -0.421 175.511 176.000 -0.113 0.000 0.996 45 Q CA -0.396 55.255 55.803 -0.254 0.000 1.042 45 Q CB 0.443 28.831 28.738 -0.584 0.000 1.329 45 Q HN 0.458 nan 8.270 nan 0.000 0.427 46 K N 0.630 121.004 120.400 -0.044 0.000 2.512 46 K HA 0.397 4.717 4.320 -0.000 0.000 0.263 46 K C -0.905 175.686 176.600 -0.014 0.000 0.966 46 K CA -1.120 55.152 56.287 -0.024 0.000 0.851 46 K CB 2.413 34.907 32.500 -0.009 0.000 1.395 46 K HN 0.191 nan 8.250 nan 0.000 0.440 47 R N 1.379 121.871 120.500 -0.014 0.000 3.150 47 R HA -0.145 4.195 4.340 -0.000 0.000 0.279 47 R C -0.682 175.611 176.300 -0.012 0.000 0.742 47 R CA 0.281 56.374 56.100 -0.011 0.000 1.080 47 R CB -0.122 30.170 30.300 -0.014 0.000 0.918 47 R HN 0.671 nan 8.270 nan 0.000 0.386 48 A N 7.069 129.887 122.820 -0.002 0.000 2.347 48 A HA 0.204 4.524 4.320 -0.000 0.000 0.287 48 A C 0.151 177.733 177.584 -0.003 0.000 1.199 48 A CA -0.543 51.494 52.037 -0.001 0.000 0.851 48 A CB 0.311 19.316 19.000 0.009 0.000 1.118 48 A HN 0.718 nan 8.150 nan 0.000 0.525 49 R N 1.544 122.039 120.500 -0.008 0.000 2.893 49 R HA 0.138 4.478 4.340 -0.000 0.000 0.279 49 R C 0.206 176.506 176.300 0.001 0.000 1.076 49 R CA -0.431 55.665 56.100 -0.007 0.000 1.203 49 R CB 0.307 30.600 30.300 -0.012 0.000 1.137 49 R HN 0.649 nan 8.270 nan 0.000 0.541 50 R N 1.913 122.415 120.500 0.002 0.000 2.347 50 R HA 0.188 4.528 4.340 -0.000 0.000 0.304 50 R C -2.060 174.248 176.300 0.013 0.000 1.072 50 R CA -1.543 54.561 56.100 0.007 0.000 0.980 50 R CB 0.038 30.342 30.300 0.007 0.000 0.986 50 R HN 0.372 nan 8.270 nan 0.000 0.448 51 P HA 0.072 nan 4.420 nan 0.000 0.282 51 P C -0.576 176.747 177.300 0.037 0.000 1.262 51 P CA -0.192 62.924 63.100 0.026 0.000 0.773 51 P CB 0.871 32.582 31.700 0.019 0.000 0.879 52 S N 1.482 117.216 115.700 0.057 0.000 2.568 52 S HA 0.005 4.475 4.470 -0.000 0.000 0.282 52 S C 0.914 175.566 174.600 0.087 0.000 1.338 52 S CA -0.363 57.880 58.200 0.072 0.000 1.045 52 S CB 0.478 63.735 63.200 0.095 0.000 0.873 52 S HN 0.419 nan 8.310 nan 0.000 0.516 53 D N 0.749 121.194 120.400 0.076 0.000 2.239 53 D HA -0.202 4.438 4.640 -0.000 0.000 0.202 53 D C 1.257 177.615 176.300 0.097 0.000 0.993 53 D CA 1.744 55.786 54.000 0.069 0.000 0.874 53 D CB -0.210 40.625 40.800 0.058 0.000 0.922 53 D HN 0.842 nan 8.370 nan 0.000 0.464 54 Y N 1.559 121.863 120.300 0.005 0.000 2.263 54 Y HA -0.035 4.515 4.550 -0.000 0.000 0.292 54 Y C 2.386 178.321 175.900 0.058 0.000 1.130 54 Y CA 1.283 59.392 58.100 0.015 0.000 1.179 54 Y CB -0.175 38.274 38.460 -0.020 0.000 0.998 54 Y HN -0.066 nan 8.280 nan 0.000 0.532 55 A N -0.275 122.613 122.820 0.112 0.000 1.858 55 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 55 A C 2.293 179.845 177.584 -0.053 0.000 1.190 55 A CA 2.163 54.212 52.037 0.021 0.000 0.617 55 A CB -1.394 17.645 19.000 0.065 0.000 0.827 55 A HN 0.310 nan 8.150 nan 0.000 0.443 56 V N 0.457 120.362 119.914 -0.015 0.000 2.317 56 V HA -0.346 3.774 4.120 -0.000 0.000 0.251 56 V C 2.691 178.754 176.094 -0.052 0.000 1.065 56 V CA 2.464 64.751 62.300 -0.023 0.000 1.049 56 V CB -0.943 30.882 31.823 0.003 0.000 0.651 56 V HN 0.529 nan 8.190 nan 0.000 0.450 57 R N -0.743 119.724 120.500 -0.055 0.000 2.062 57 R HA 0.001 4.341 4.340 -0.000 0.000 0.226 57 R C 2.355 178.556 176.300 -0.164 0.000 1.125 57 R CA 1.073 57.150 56.100 -0.039 0.000 0.966 57 R CB -0.579 29.757 30.300 0.059 0.000 0.861 57 R HN 0.378 nan 8.270 nan 0.000 0.433 58 L N 1.473 122.553 121.223 -0.237 0.000 1.990 58 L HA -0.215 4.125 4.340 -0.000 0.000 0.213 58 L C 2.297 178.930 176.870 -0.396 0.000 1.072 58 L CA 1.873 56.438 54.840 -0.459 0.000 0.755 58 L CB -0.468 41.373 42.059 -0.364 0.000 0.889 58 L HN 0.191 nan 8.230 nan 0.000 0.432 59 R N -0.027 120.334 120.500 -0.231 0.000 2.091 59 R HA -0.224 4.116 4.340 -0.000 0.000 0.238 59 R C 2.063 178.264 176.300 -0.164 0.000 1.136 59 R CA 1.544 57.543 56.100 -0.169 0.000 0.959 59 R CB -0.589 29.652 30.300 -0.099 0.000 0.856 59 R HN 0.409 nan 8.270 nan 0.000 0.437 60 E N 0.807 120.920 120.200 -0.145 0.000 2.150 60 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 60 E C 1.835 178.363 176.600 -0.119 0.000 0.985 60 E CA 1.175 57.519 56.400 -0.094 0.000 0.814 60 E CB -0.003 29.670 29.700 -0.044 0.000 0.752 60 E HN 0.165 nan 8.360 nan 0.000 0.466 61 K N -0.248 119.998 120.400 -0.258 0.000 2.031 61 K HA -0.127 4.193 4.320 -0.000 0.000 0.205 61 K C 1.938 178.337 176.600 -0.336 0.000 1.049 61 K CA 0.930 57.042 56.287 -0.292 0.000 0.939 61 K CB 0.037 32.138 32.500 -0.665 0.000 0.717 61 K HN 0.042 nan 8.250 nan 0.000 0.438 62 Q N 1.247 120.818 119.800 -0.382 0.000 2.152 62 Q HA -0.205 4.135 4.340 -0.000 0.000 0.206 62 Q C 1.979 177.842 176.000 -0.228 0.000 0.985 62 Q CA 1.448 57.053 55.803 -0.330 0.000 0.863 62 Q CB -0.216 28.359 28.738 -0.272 0.000 0.904 62 Q HN 0.333 nan 8.270 nan 0.000 0.422 63 K N 0.263 120.568 120.400 -0.159 0.000 1.965 63 K HA -0.205 4.115 4.320 -0.000 0.000 0.218 63 K C 2.148 178.721 176.600 -0.045 0.000 1.048 63 K CA 1.341 57.574 56.287 -0.089 0.000 0.960 63 K CB -0.394 32.072 32.500 -0.057 0.000 0.732 63 K HN 0.098 nan 8.250 nan 0.000 0.444 64 L N 1.811 123.043 121.223 0.015 0.000 1.965 64 L HA -0.295 4.045 4.340 -0.000 0.000 0.226 64 L C 2.426 179.400 176.870 0.173 0.000 1.083 64 L CA 2.270 57.203 54.840 0.155 0.000 0.790 64 L CB -0.943 41.279 42.059 0.272 0.000 0.898 64 L HN 0.274 nan 8.230 nan 0.000 0.439 65 R N -0.771 119.649 120.500 -0.133 0.000 2.113 65 R HA -0.225 4.115 4.340 -0.000 0.000 0.244 65 R C 2.443 178.692 176.300 -0.085 0.000 1.142 65 R CA 2.236 58.100 56.100 -0.392 0.000 0.953 65 R CB -0.267 29.301 30.300 -1.221 0.000 0.860 65 R HN 0.444 nan 8.270 nan 0.000 0.438 66 R N -0.095 120.333 120.500 -0.120 0.000 2.148 66 R HA -0.041 4.299 4.340 -0.000 0.000 0.227 66 R C 2.185 178.473 176.300 -0.019 0.000 1.103 66 R CA 1.257 57.316 56.100 -0.067 0.000 0.983 66 R CB -0.210 30.029 30.300 -0.102 0.000 0.874 66 R HN 0.340 nan 8.270 nan 0.000 0.451 67 I N -0.329 120.237 120.570 -0.008 0.000 2.916 67 I HA -0.240 3.930 4.170 -0.000 0.000 0.267 67 I C 0.929 176.863 176.117 -0.305 0.000 1.263 67 I CA 1.243 62.468 61.300 -0.125 0.000 1.471 67 I CB 0.063 37.992 38.000 -0.118 0.000 1.089 67 I HN 0.190 nan 8.210 nan 0.000 0.468 68 Y N -0.370 119.916 120.300 -0.022 0.000 2.444 68 Y HA 0.307 4.857 4.550 0.000 0.000 0.252 68 Y C 1.828 177.724 175.900 -0.008 0.000 1.091 68 Y CA 0.362 58.454 58.100 -0.014 0.000 1.276 68 Y CB 0.537 39.021 38.460 0.041 0.000 1.170 68 Y HN 0.121 nan 8.280 nan 0.000 0.517 69 G N 1.271 110.148 108.800 0.128 0.000 2.147 69 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.244 69 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.244 69 G C 0.111 175.085 174.900 0.124 0.000 1.005 69 G CA 0.183 45.344 45.100 0.102 0.000 0.713 69 G HN 0.273 nan 8.290 nan 0.000 0.515 70 I N 1.252 121.914 120.570 0.154 0.000 2.713 70 I HA 0.430 4.600 4.170 -0.000 0.000 0.300 70 I C 1.343 177.524 176.117 0.107 0.000 1.009 70 I CA -0.134 61.259 61.300 0.155 0.000 1.305 70 I CB 1.447 39.590 38.000 0.238 0.000 1.430 70 I HN 0.364 nan 8.210 nan 0.000 0.546 71 S N 1.987 117.756 115.700 0.114 0.000 2.672 71 S HA 0.170 4.640 4.470 -0.000 0.000 0.276 71 S C 0.678 175.348 174.600 0.116 0.000 1.207 71 S CA -0.595 57.655 58.200 0.084 0.000 1.002 71 S CB 1.922 65.171 63.200 0.082 0.000 0.998 71 S HN 0.662 nan 8.310 nan 0.000 0.542 72 E N 1.246 121.492 120.200 0.076 0.000 2.058 72 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 72 E C 2.064 178.769 176.600 0.174 0.000 0.997 72 E CA 1.621 58.094 56.400 0.122 0.000 0.801 72 E CB -0.331 29.419 29.700 0.082 0.000 0.746 72 E HN 0.709 nan 8.360 nan 0.000 0.450 73 R N 0.524 121.096 120.500 0.120 0.000 2.112 73 R HA -0.191 4.149 4.340 -0.000 0.000 0.242 73 R C 2.374 178.740 176.300 0.109 0.000 1.137 73 R CA 2.476 58.636 56.100 0.101 0.000 0.944 73 R CB -0.666 29.678 30.300 0.075 0.000 0.857 73 R HN 0.358 nan 8.270 nan 0.000 0.435 74 Q N -1.265 118.609 119.800 0.124 0.000 2.016 74 Q HA -0.141 4.199 4.340 -0.000 0.000 0.200 74 Q C 2.040 178.135 176.000 0.159 0.000 0.978 74 Q CA 1.717 57.590 55.803 0.116 0.000 0.833 74 Q CB -0.325 28.479 28.738 0.111 0.000 0.895 74 Q HN 0.342 nan 8.270 nan 0.000 0.427 75 F N 1.510 121.503 119.950 0.071 0.000 2.063 75 F HA -0.326 4.201 4.527 -0.000 0.000 0.298 75 F C 2.549 178.430 175.800 0.134 0.000 1.109 75 F CA 2.112 60.190 58.000 0.131 0.000 1.212 75 F CB -0.105 38.971 39.000 0.127 0.000 0.973 75 F HN -0.082 nan 8.300 nan 0.000 0.480 76 R N 0.384 121.006 120.500 0.203 0.000 2.061 76 R HA -0.214 4.126 4.340 -0.000 0.000 0.230 76 R C 2.344 178.583 176.300 -0.102 0.000 1.140 76 R CA 1.725 57.751 56.100 -0.125 0.000 0.940 76 R CB -0.929 29.327 30.300 -0.073 0.000 0.839 76 R HN 0.325 nan 8.270 nan 0.000 0.429 77 N N 0.713 119.403 118.700 -0.017 0.000 2.182 77 N HA -0.234 4.506 4.740 -0.000 0.000 0.192 77 N C 1.826 177.312 175.510 -0.040 0.000 1.007 77 N CA 1.493 54.532 53.050 -0.019 0.000 0.873 77 N CB -0.058 38.436 38.487 0.011 0.000 0.998 77 N HN 0.326 nan 8.380 nan 0.000 0.436 78 L N -0.491 120.718 121.223 -0.024 0.000 2.068 78 L HA -0.106 4.234 4.340 -0.000 0.000 0.204 78 L C 2.291 179.119 176.870 -0.071 0.000 1.076 78 L CA 0.730 55.566 54.840 -0.008 0.000 0.753 78 L CB -0.407 41.682 42.059 0.051 0.000 0.910 78 L HN 0.095 nan 8.230 nan 0.000 0.439 79 F N 0.859 120.540 119.950 -0.448 0.000 2.095 79 F HA -0.269 4.258 4.527 -0.000 0.000 0.298 79 F C 2.466 177.929 175.800 -0.562 0.000 1.104 79 F CA 1.706 59.108 58.000 -0.996 0.000 1.232 79 F CB -0.131 38.057 39.000 -1.353 0.000 0.987 79 F HN 0.057 nan 8.300 nan 0.000 0.475 80 E N 0.500 120.557 120.200 -0.239 0.000 2.160 80 E HA -0.290 4.060 4.350 -0.000 0.000 0.195 80 E C 2.102 178.544 176.600 -0.263 0.000 0.991 80 E CA 1.554 57.824 56.400 -0.218 0.000 0.810 80 E CB -0.596 29.061 29.700 -0.072 0.000 0.742 80 E HN 0.720 nan 8.360 nan 0.000 0.466 81 E N 0.598 120.667 120.200 -0.218 0.000 2.107 81 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 81 E C 2.012 178.484 176.600 -0.212 0.000 0.982 81 E CA 0.811 57.111 56.400 -0.168 0.000 0.809 81 E CB -0.003 29.630 29.700 -0.111 0.000 0.756 81 E HN 0.148 nan 8.360 nan 0.000 0.459 82 A N 0.652 123.296 122.820 -0.293 0.000 1.978 82 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 82 A C 2.340 179.715 177.584 -0.348 0.000 1.170 82 A CA 1.713 53.576 52.037 -0.290 0.000 0.636 82 A CB -0.496 18.308 19.000 -0.327 0.000 0.810 82 A HN 0.286 nan 8.150 nan 0.000 0.448 83 S N -0.026 115.384 115.700 -0.482 0.000 2.343 83 S HA -0.140 4.330 4.470 -0.000 0.000 0.219 83 S C 2.074 176.544 174.600 -0.217 0.000 1.033 83 S CA 1.457 59.424 58.200 -0.388 0.000 1.014 83 S CB -0.211 62.751 63.200 -0.397 0.000 0.915 83 S HN 0.526 nan 8.310 nan 0.000 0.435 84 K N 1.716 122.007 120.400 -0.181 0.000 2.032 84 K HA -0.011 4.309 4.320 -0.000 0.000 0.209 84 K C 1.039 177.579 176.600 -0.100 0.000 1.048 84 K CA 0.753 56.969 56.287 -0.118 0.000 0.927 84 K CB -0.583 31.858 32.500 -0.098 0.000 0.712 84 K HN 0.348 nan 8.250 nan 0.000 0.441 85 K N 2.113 122.449 120.400 -0.106 0.000 2.469 85 K HA -0.067 4.253 4.320 -0.000 0.000 0.274 85 K C -0.109 176.446 176.600 -0.075 0.000 0.983 85 K CA 0.153 56.392 56.287 -0.081 0.000 0.974 85 K CB 0.508 32.961 32.500 -0.077 0.000 0.913 85 K HN -0.186 nan 8.250 nan 0.000 0.493 86 K N 1.596 121.963 120.400 -0.055 0.000 2.355 86 K HA 0.228 4.548 4.320 -0.000 0.000 0.270 86 K C 0.268 176.842 176.600 -0.045 0.000 1.003 86 K CA 0.596 56.855 56.287 -0.046 0.000 0.957 86 K CB 0.596 33.075 32.500 -0.034 0.000 0.939 86 K HN 0.937 nan 8.250 nan 0.000 0.482 87 G N -0.308 108.467 108.800 -0.041 0.000 2.619 87 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.686 87 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.686 87 G C -0.719 174.157 174.900 -0.041 0.000 1.256 87 G CA -0.818 44.261 45.100 -0.035 0.000 0.826 87 G HN 0.301 nan 8.290 nan 0.000 0.619 88 V N 1.836 121.733 119.914 -0.029 0.000 2.486 88 V HA 0.152 4.272 4.120 -0.000 0.000 0.290 88 V C 2.349 178.423 176.094 -0.033 0.000 0.991 88 V CA 1.676 63.962 62.300 -0.024 0.000 1.142 88 V CB 0.236 32.054 31.823 -0.007 0.000 0.926 88 V HN 1.665 nan 8.190 nan 0.000 0.472 89 T N 2.317 116.834 114.554 -0.062 0.000 2.915 89 T HA -0.098 4.252 4.350 -0.000 0.000 0.269 89 T C 2.002 176.690 174.700 -0.019 0.000 1.071 89 T CA 1.223 63.262 62.100 -0.102 0.000 1.132 89 T CB -0.359 68.365 68.868 -0.240 0.000 0.878 89 T HN 0.751 nan 8.240 nan 0.000 0.479 90 G N 1.036 109.851 108.800 0.026 0.000 2.503 90 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.221 90 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.221 90 G C 1.762 176.725 174.900 0.106 0.000 1.131 90 G CA 1.186 46.347 45.100 0.103 0.000 0.756 90 G HN 0.596 nan 8.290 nan 0.000 0.572 91 S N -0.118 115.610 115.700 0.047 0.000 2.294 91 S HA -0.037 4.433 4.470 -0.000 0.000 0.203 91 S C 2.458 177.066 174.600 0.014 0.000 1.022 91 S CA 0.918 59.129 58.200 0.018 0.000 0.955 91 S CB -0.700 62.495 63.200 -0.008 0.000 0.943 91 S HN 0.163 nan 8.310 nan 0.000 0.472 92 V N 2.505 122.417 119.914 -0.003 0.000 2.285 92 V HA -0.355 3.765 4.120 -0.000 0.000 0.260 92 V C 1.806 177.917 176.094 0.028 0.000 1.089 92 V CA 2.519 64.812 62.300 -0.010 0.000 1.082 92 V CB -1.111 30.692 31.823 -0.033 0.000 0.681 92 V HN 0.495 nan 8.190 nan 0.000 0.452 93 F N 0.067 119.934 119.950 -0.138 0.000 2.043 93 F HA -0.288 4.239 4.527 -0.000 0.000 0.297 93 F C 2.257 177.963 175.800 -0.157 0.000 1.118 93 F CA 2.115 60.017 58.000 -0.163 0.000 1.202 93 F CB -0.082 38.845 39.000 -0.121 0.000 0.965 93 F HN 0.080 nan 8.300 nan 0.000 0.482 94 L N 0.095 121.193 121.223 -0.208 0.000 2.079 94 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 94 L C 2.826 179.564 176.870 -0.219 0.000 1.081 94 L CA 1.338 56.006 54.840 -0.287 0.000 0.752 94 L CB -1.478 40.507 42.059 -0.124 0.000 0.896 94 L HN 0.327 nan 8.230 nan 0.000 0.433 95 G N -0.079 108.637 108.800 -0.141 0.000 2.442 95 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.219 95 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.219 95 G C 1.519 176.369 174.900 -0.083 0.000 1.141 95 G CA 0.629 45.666 45.100 -0.106 0.000 0.763 95 G HN 0.135 nan 8.290 nan 0.000 0.554 96 L N 0.054 121.208 121.223 -0.114 0.000 2.072 96 L HA 0.213 4.553 4.340 -0.000 0.000 0.205 96 L C 2.796 179.546 176.870 -0.199 0.000 1.079 96 L CA 0.849 55.618 54.840 -0.118 0.000 0.752 96 L CB -0.620 41.395 42.059 -0.074 0.000 0.906 96 L HN 0.148 nan 8.230 nan 0.000 0.436 97 L N -1.078 119.916 121.223 -0.382 0.000 2.191 97 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 97 L C 2.434 179.150 176.870 -0.256 0.000 1.103 97 L CA 0.772 55.275 54.840 -0.563 0.000 0.769 97 L CB -0.118 41.269 42.059 -1.120 0.000 0.908 97 L HN 0.269 nan 8.230 nan 0.000 0.438 98 E N -0.465 119.678 120.200 -0.095 0.000 2.086 98 E HA -0.093 4.257 4.350 -0.000 0.000 0.190 98 E C 2.203 178.873 176.600 0.117 0.000 0.975 98 E CA 0.874 57.344 56.400 0.117 0.000 0.813 98 E CB 0.053 29.787 29.700 0.056 0.000 0.768 98 E HN 0.138 nan 8.360 nan 0.000 0.457 99 S N 0.441 116.153 115.700 0.021 0.000 2.500 99 S HA -0.103 4.367 4.470 -0.000 0.000 0.239 99 S C 0.960 175.459 174.600 -0.167 0.000 0.989 99 S CA 0.164 58.275 58.200 -0.150 0.000 0.951 99 S CB -0.333 62.796 63.200 -0.118 0.000 0.759 99 S HN 0.169 nan 8.310 nan 0.000 0.523 100 R N 1.180 121.647 120.500 -0.055 0.000 2.640 100 R HA 0.001 4.341 4.340 -0.000 0.000 0.270 100 R C 1.377 177.698 176.300 0.034 0.000 1.024 100 R CA -0.199 55.896 56.100 -0.009 0.000 1.085 100 R CB 0.185 30.503 30.300 0.030 0.000 0.963 100 R HN 0.156 nan 8.270 nan 0.000 0.426 101 L N 4.171 125.443 121.223 0.081 0.000 1.932 101 L HA -0.225 4.115 4.340 -0.000 0.000 0.217 101 L C 1.803 178.742 176.870 0.115 0.000 1.077 101 L CA 2.470 57.381 54.840 0.118 0.000 0.765 101 L CB -0.830 41.342 42.059 0.187 0.000 0.888 101 L HN 0.918 nan 8.230 nan 0.000 0.433 102 D N -1.089 119.384 120.400 0.121 0.000 2.292 102 D HA -0.291 4.349 4.640 -0.000 0.000 0.205 102 D C 1.731 178.120 176.300 0.149 0.000 0.994 102 D CA 1.747 55.822 54.000 0.125 0.000 0.897 102 D CB -0.951 39.913 40.800 0.106 0.000 0.907 102 D HN 0.619 nan 8.370 nan 0.000 0.467 103 N N 0.173 118.969 118.700 0.160 0.000 2.173 103 N HA -0.115 4.625 4.740 -0.000 0.000 0.184 103 N C 1.689 177.345 175.510 0.244 0.000 1.025 103 N CA 1.477 54.655 53.050 0.213 0.000 0.852 103 N CB -0.137 38.505 38.487 0.259 0.000 0.998 103 N HN 0.060 nan 8.380 nan 0.000 0.427 104 V N 0.217 120.237 119.914 0.177 0.000 2.490 104 V HA -0.162 3.958 4.120 -0.000 0.000 0.250 104 V C 2.220 178.325 176.094 0.019 0.000 1.061 104 V CA 1.191 63.574 62.300 0.138 0.000 1.064 104 V CB -0.456 31.421 31.823 0.090 0.000 0.670 104 V HN 0.215 nan 8.190 nan 0.000 0.461 105 V N -0.832 119.120 119.914 0.062 0.000 2.407 105 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 105 V C 2.148 178.224 176.094 -0.031 0.000 1.055 105 V CA 2.400 64.715 62.300 0.025 0.000 1.049 105 V CB -0.794 31.142 31.823 0.188 0.000 0.662 105 V HN 0.684 nan 8.190 nan 0.000 0.455 106 Y N 1.121 121.403 120.300 -0.030 0.000 2.220 106 Y HA -0.077 4.473 4.550 -0.000 0.000 0.291 106 Y C 2.463 178.321 175.900 -0.071 0.000 1.129 106 Y CA 1.337 59.421 58.100 -0.027 0.000 1.161 106 Y CB -0.078 38.388 38.460 0.011 0.000 0.997 106 Y HN -0.020 nan 8.280 nan 0.000 0.522 107 R N 0.244 120.740 120.500 -0.007 0.000 2.357 107 R HA -0.012 4.328 4.340 -0.000 0.000 0.202 107 R C 0.664 176.784 176.300 -0.301 0.000 1.047 107 R CA 0.451 56.487 56.100 -0.107 0.000 1.034 107 R CB -0.475 29.915 30.300 0.149 0.000 0.875 107 R HN 0.363 nan 8.270 nan 0.000 0.473 108 L N -1.792 119.174 121.223 -0.429 0.000 2.966 108 L HA 0.289 4.629 4.340 -0.000 0.000 0.262 108 L C 1.249 177.788 176.870 -0.552 0.000 1.165 108 L CA 0.779 55.257 54.840 -0.604 0.000 0.978 108 L CB 0.636 42.081 42.059 -1.023 0.000 1.337 108 L HN 0.339 nan 8.230 nan 0.000 0.563 109 G N -0.908 107.647 108.800 -0.409 0.000 2.225 109 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.254 109 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.254 109 G C 0.988 175.906 174.900 0.029 0.000 0.988 109 G CA 0.451 45.430 45.100 -0.201 0.000 0.625 109 G HN 0.145 nan 8.290 nan 0.000 0.527 110 F N 1.402 121.318 119.950 -0.057 0.000 2.346 110 F HA 0.402 4.929 4.527 -0.000 0.000 0.301 110 F C 1.731 177.520 175.800 -0.017 0.000 1.070 110 F CA 0.782 58.766 58.000 -0.028 0.000 1.407 110 F CB -0.642 38.356 39.000 -0.003 0.000 1.072 110 F HN 0.763 nan 8.300 nan 0.000 0.543 111 A N -1.017 121.895 122.820 0.153 0.000 2.488 111 A HA 0.544 4.864 4.320 -0.000 0.000 0.298 111 A C 0.523 178.169 177.584 0.102 0.000 1.044 111 A CA -0.226 51.886 52.037 0.124 0.000 0.693 111 A CB 1.035 20.130 19.000 0.159 0.000 1.272 111 A HN -0.096 nan 8.150 nan 0.000 0.402 112 V N 1.962 121.936 119.914 0.101 0.000 2.407 112 V HA -0.004 4.116 4.120 -0.000 0.000 0.248 112 V C 0.963 177.232 176.094 0.292 0.000 1.055 112 V CA 2.812 65.184 62.300 0.119 0.000 1.049 112 V CB -0.141 31.741 31.823 0.099 0.000 0.662 112 V HN 1.482 nan 8.190 nan 0.000 0.455 113 S N -1.827 114.050 115.700 0.295 0.000 2.548 113 S HA 0.502 4.972 4.470 -0.000 0.000 0.286 113 S C 0.482 175.161 174.600 0.130 0.000 1.098 113 S CA -0.795 57.559 58.200 0.256 0.000 0.930 113 S CB 1.732 64.983 63.200 0.085 0.000 1.070 113 S HN 0.348 nan 8.310 nan 0.000 0.480 114 R N 0.782 121.147 120.500 -0.225 0.000 2.117 114 R HA -0.092 4.248 4.340 -0.000 0.000 0.243 114 R C 2.138 178.411 176.300 -0.045 0.000 1.143 114 R CA 1.563 57.542 56.100 -0.200 0.000 0.968 114 R CB -0.309 29.761 30.300 -0.384 0.000 0.863 114 R HN 0.630 nan 8.270 nan 0.000 0.444 115 R N 0.647 121.120 120.500 -0.044 0.000 2.083 115 R HA -0.192 4.148 4.340 -0.000 0.000 0.237 115 R C 2.245 178.544 176.300 -0.001 0.000 1.137 115 R CA 1.415 57.503 56.100 -0.019 0.000 0.951 115 R CB -0.514 29.767 30.300 -0.031 0.000 0.851 115 R HN 0.442 nan 8.270 nan 0.000 0.434 116 Q N 0.483 120.294 119.800 0.019 0.000 2.046 116 Q HA -0.101 4.239 4.340 -0.000 0.000 0.200 116 Q C 2.149 178.178 176.000 0.048 0.000 0.975 116 Q CA 1.499 57.318 55.803 0.027 0.000 0.836 116 Q CB -0.083 28.686 28.738 0.051 0.000 0.896 116 Q HN 0.361 nan 8.270 nan 0.000 0.428 117 A N 1.419 124.298 122.820 0.098 0.000 1.903 117 A HA -0.289 4.030 4.320 -0.000 0.000 0.219 117 A C 2.076 179.712 177.584 0.087 0.000 1.191 117 A CA 1.799 53.914 52.037 0.130 0.000 0.638 117 A CB -0.780 18.331 19.000 0.184 0.000 0.823 117 A HN 0.407 nan 8.150 nan 0.000 0.451 118 R N -0.836 119.697 120.500 0.055 0.000 2.147 118 R HA -0.261 4.079 4.340 -0.000 0.000 0.225 118 R C 2.522 178.818 176.300 -0.007 0.000 1.120 118 R CA 2.216 58.338 56.100 0.037 0.000 0.891 118 R CB -0.625 29.691 30.300 0.027 0.000 0.822 118 R HN 0.701 nan 8.270 nan 0.000 0.433 119 Q N 0.313 120.069 119.800 -0.073 0.000 2.182 119 Q HA -0.245 4.095 4.340 -0.000 0.000 0.213 119 Q C 2.208 178.063 176.000 -0.242 0.000 1.000 119 Q CA 2.309 57.955 55.803 -0.261 0.000 0.889 119 Q CB -0.239 28.337 28.738 -0.270 0.000 0.932 119 Q HN 0.485 nan 8.270 nan 0.000 0.415 120 L N -0.581 120.620 121.223 -0.037 0.000 1.955 120 L HA -0.239 4.101 4.340 -0.000 0.000 0.213 120 L C 2.444 179.402 176.870 0.146 0.000 1.072 120 L CA 1.712 56.620 54.840 0.112 0.000 0.755 120 L CB -0.778 41.346 42.059 0.107 0.000 0.888 120 L HN 0.246 nan 8.230 nan 0.000 0.432 121 V N -0.073 119.902 119.914 0.101 0.000 2.282 121 V HA -0.346 3.774 4.120 -0.000 0.000 0.249 121 V C 2.615 178.753 176.094 0.073 0.000 1.057 121 V CA 2.294 64.649 62.300 0.092 0.000 1.032 121 V CB -0.840 31.036 31.823 0.088 0.000 0.645 121 V HN 0.488 nan 8.190 nan 0.000 0.447 122 R N 0.132 120.670 120.500 0.064 0.000 2.105 122 R HA -0.171 4.169 4.340 -0.000 0.000 0.239 122 R C 1.769 178.207 176.300 0.229 0.000 1.135 122 R CA 1.796 57.969 56.100 0.122 0.000 0.967 122 R CB -0.468 29.904 30.300 0.121 0.000 0.861 122 R HN 0.720 nan 8.270 nan 0.000 0.442 123 H N -1.177 117.878 119.070 -0.024 0.000 2.704 123 H HA 0.211 4.767 4.556 -0.000 0.000 0.315 123 H C 0.919 176.000 175.328 -0.411 0.000 1.117 123 H CA -0.290 55.653 56.048 -0.174 0.000 1.129 123 H CB 0.463 30.150 29.762 -0.124 0.000 1.439 123 H HN 0.607 nan 8.280 nan 0.000 0.528 124 G N 1.246 109.985 108.800 -0.102 0.000 2.674 124 G HA2 -0.465 3.495 3.960 -0.000 0.000 0.236 124 G HA3 -0.465 3.495 3.960 -0.000 0.000 0.236 124 G C 1.054 175.899 174.900 -0.093 0.000 1.178 124 G CA 0.646 45.669 45.100 -0.129 0.000 0.721 124 G HN 0.573 nan 8.290 nan 0.000 0.515 125 H N 0.366 119.462 119.070 0.043 0.000 2.523 125 H HA -0.144 4.412 4.556 -0.000 0.000 0.291 125 H C 1.351 176.669 175.328 -0.017 0.000 1.119 125 H CA 1.641 57.694 56.048 0.009 0.000 1.146 125 H CB -0.287 29.486 29.762 0.018 0.000 1.334 125 H HN 0.510 nan 8.280 nan 0.000 0.537 126 I N -0.431 120.195 120.570 0.092 0.000 2.863 126 I HA 0.249 4.419 4.170 -0.000 0.000 0.311 126 I C 0.409 176.532 176.117 0.011 0.000 1.026 126 I CA -0.284 61.052 61.300 0.060 0.000 1.077 126 I CB 2.245 40.313 38.000 0.114 0.000 1.262 126 I HN -0.227 nan 8.210 nan 0.000 0.461 127 T N 2.875 117.434 114.554 0.008 0.000 3.011 127 T HA 0.489 4.839 4.350 -0.000 0.000 0.303 127 T C -1.146 173.545 174.700 -0.014 0.000 0.997 127 T CA -0.403 61.684 62.100 -0.020 0.000 1.007 127 T CB 1.440 70.295 68.868 -0.021 0.000 1.017 127 T HN 0.177 nan 8.240 nan 0.000 0.443 128 V N 4.634 124.506 119.914 -0.070 0.000 2.370 128 V HA 0.385 4.505 4.120 -0.000 0.000 0.283 128 V C 0.794 176.864 176.094 -0.041 0.000 1.023 128 V CA -0.630 61.626 62.300 -0.073 0.000 0.857 128 V CB 0.780 32.466 31.823 -0.229 0.000 0.985 128 V HN 1.103 nan 8.190 nan 0.000 0.443 129 N N 4.306 123.011 118.700 0.009 0.000 2.710 129 N HA -0.280 4.460 4.740 -0.000 0.000 0.249 129 N C 1.156 176.670 175.510 0.007 0.000 1.059 129 N CA 0.459 53.522 53.050 0.021 0.000 0.720 129 N CB -0.694 37.812 38.487 0.032 0.000 0.983 129 N HN 1.274 nan 8.380 nan 0.000 0.544 130 G N -0.652 108.148 108.800 0.001 0.000 2.729 130 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.216 130 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.216 130 G C 0.176 175.066 174.900 -0.017 0.000 1.252 130 G CA 0.371 45.468 45.100 -0.005 0.000 0.751 130 G HN 0.382 nan 8.290 nan 0.000 0.527 131 R N 1.187 121.672 120.500 -0.025 0.000 2.539 131 R HA 0.638 4.978 4.340 -0.000 0.000 0.275 131 R C 0.579 176.845 176.300 -0.057 0.000 1.077 131 R CA -0.010 56.068 56.100 -0.036 0.000 1.097 131 R CB 0.465 30.745 30.300 -0.034 0.000 1.018 131 R HN 0.735 nan 8.270 nan 0.000 0.483 132 R N 0.250 120.718 120.500 -0.053 0.000 2.297 132 R HA 0.448 4.788 4.340 -0.000 0.000 0.308 132 R C -1.108 175.144 176.300 -0.080 0.000 1.029 132 R CA -0.563 55.501 56.100 -0.062 0.000 0.929 132 R CB 0.863 31.137 30.300 -0.044 0.000 1.046 132 R HN 0.288 nan 8.270 nan 0.000 0.461 133 V N 3.486 123.333 119.914 -0.110 0.000 2.547 133 V HA 0.296 4.416 4.120 -0.000 0.000 0.299 133 V C -0.156 175.906 176.094 -0.053 0.000 1.040 133 V CA -0.577 61.646 62.300 -0.128 0.000 0.913 133 V CB 1.829 33.472 31.823 -0.302 0.000 0.992 133 V HN 1.067 nan 8.190 nan 0.000 0.449 134 D N 2.797 123.188 120.400 -0.014 0.000 2.599 134 D HA 0.125 4.765 4.640 -0.000 0.000 0.249 134 D C -0.401 175.931 176.300 0.052 0.000 1.313 134 D CA -0.277 53.738 54.000 0.024 0.000 0.815 134 D CB 0.720 41.535 40.800 0.024 0.000 1.077 134 D HN 0.213 nan 8.370 nan 0.000 0.492 135 L N 1.808 123.069 121.223 0.064 0.000 2.297 135 L HA 0.364 4.704 4.340 -0.000 0.000 0.277 135 L C -1.594 175.354 176.870 0.130 0.000 1.040 135 L CA -2.213 52.691 54.840 0.107 0.000 0.867 135 L CB 1.388 43.539 42.059 0.153 0.000 1.244 135 L HN -0.279 nan 8.230 nan 0.000 0.433 136 P HA -0.199 nan 4.420 nan 0.000 0.216 136 P C 1.471 178.839 177.300 0.113 0.000 1.154 136 P CA 1.528 64.690 63.100 0.104 0.000 0.865 136 P CB 0.324 32.076 31.700 0.087 0.000 0.789 137 S N -2.863 112.897 115.700 0.102 0.000 2.447 137 S HA -0.171 4.299 4.470 -0.000 0.000 0.233 137 S C 0.802 175.439 174.600 0.061 0.000 1.006 137 S CA -0.032 58.211 58.200 0.071 0.000 0.957 137 S CB -1.587 61.645 63.200 0.053 0.000 0.773 137 S HN 0.126 nan 8.310 nan 0.000 0.507 138 Y N 3.445 123.746 120.300 0.003 0.000 3.032 138 Y HA -0.034 4.516 4.550 -0.000 0.000 0.344 138 Y C 0.678 176.555 175.900 -0.039 0.000 1.273 138 Y CA 0.040 58.133 58.100 -0.011 0.000 1.588 138 Y CB 0.248 38.706 38.460 -0.004 0.000 1.209 138 Y HN 0.124 nan 8.280 nan 0.000 0.597 139 R N 5.400 125.479 120.500 -0.701 0.000 2.198 139 R HA 0.401 4.741 4.340 -0.000 0.000 0.339 139 R C -1.249 174.802 176.300 -0.415 0.000 1.020 139 R CA -0.581 55.263 56.100 -0.428 0.000 0.864 139 R CB 0.458 30.563 30.300 -0.325 0.000 1.105 139 R HN 0.575 nan 8.270 nan 0.000 0.463 140 V N 5.489 125.283 119.914 -0.201 0.000 2.572 140 V HA 0.137 4.257 4.120 -0.000 0.000 0.291 140 V C 0.735 176.693 176.094 -0.225 0.000 1.039 140 V CA 0.175 62.374 62.300 -0.168 0.000 1.055 140 V CB 0.857 32.387 31.823 -0.488 0.000 0.969 140 V HN 0.730 nan 8.190 nan 0.000 0.482 141 R N 4.666 125.178 120.500 0.019 0.000 2.598 141 R HA 0.448 4.788 4.340 -0.000 0.000 0.279 141 R C -2.611 173.903 176.300 0.356 0.000 0.984 141 R CA -1.932 54.252 56.100 0.140 0.000 0.999 141 R CB 0.876 31.236 30.300 0.101 0.000 1.114 141 R HN 0.419 nan 8.270 nan 0.000 0.493 142 P HA -0.037 nan 4.420 nan 0.000 0.268 142 P C 0.474 177.911 177.300 0.229 0.000 1.208 142 P CA 0.848 64.156 63.100 0.347 0.000 0.777 142 P CB 0.545 32.344 31.700 0.167 0.000 0.875 143 G N 0.660 109.569 108.800 0.182 0.000 2.184 143 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.264 143 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.264 143 G C -0.063 174.926 174.900 0.148 0.000 0.975 143 G CA 0.080 45.257 45.100 0.128 0.000 0.642 143 G HN 0.513 nan 8.290 nan 0.000 0.536 144 D N 0.805 121.332 120.400 0.212 0.000 2.329 144 D HA 0.545 5.185 4.640 -0.000 0.000 0.246 144 D C 0.524 176.928 176.300 0.174 0.000 1.111 144 D CA 0.084 54.193 54.000 0.180 0.000 0.941 144 D CB 0.668 41.584 40.800 0.193 0.000 1.169 144 D HN 0.463 nan 8.370 nan 0.000 0.441 145 E N 0.788 121.064 120.200 0.127 0.000 2.158 145 E HA 0.375 4.725 4.350 -0.000 0.000 0.271 145 E C -0.491 176.178 176.600 0.115 0.000 0.911 145 E CA -0.734 55.737 56.400 0.118 0.000 0.767 145 E CB 1.608 31.359 29.700 0.086 0.000 1.120 145 E HN 0.230 nan 8.360 nan 0.000 0.405 146 I N 2.051 122.713 120.570 0.153 0.000 2.377 146 I HA 0.701 4.871 4.170 -0.000 0.000 0.293 146 I C -0.029 176.256 176.117 0.279 0.000 0.987 146 I CA -0.741 60.670 61.300 0.185 0.000 1.185 146 I CB 0.800 38.918 38.000 0.197 0.000 1.341 146 I HN 0.548 nan 8.210 nan 0.000 0.455 147 A N 5.301 128.236 122.820 0.192 0.000 2.604 147 A HA 0.651 4.971 4.320 -0.000 0.000 0.295 147 A C -0.983 176.533 177.584 -0.114 0.000 1.067 147 A CA -0.588 51.485 52.037 0.059 0.000 0.683 147 A CB 1.234 20.251 19.000 0.028 0.000 1.281 147 A HN 0.318 nan 8.150 nan 0.000 0.407 148 V N 1.382 121.076 119.914 -0.368 0.000 2.673 148 V HA 0.391 4.511 4.120 -0.000 0.000 0.303 148 V C 1.150 177.165 176.094 -0.131 0.000 1.046 148 V CA 0.477 62.598 62.300 -0.298 0.000 1.126 148 V CB 0.793 32.366 31.823 -0.417 0.000 0.934 148 V HN 1.369 nan 8.190 nan 0.000 0.487 149 A N 4.159 126.944 122.820 -0.059 0.000 2.401 149 A HA 0.331 4.651 4.320 -0.000 0.000 0.259 149 A C 1.467 179.038 177.584 -0.022 0.000 1.103 149 A CA -0.039 51.982 52.037 -0.027 0.000 0.789 149 A CB 0.367 19.365 19.000 -0.003 0.000 1.035 149 A HN 0.996 nan 8.150 nan 0.000 0.491 150 E N 3.122 123.307 120.200 -0.024 0.000 2.113 150 E HA -0.316 4.034 4.350 -0.000 0.000 0.210 150 E C 1.381 177.978 176.600 -0.007 0.000 1.040 150 E CA 2.315 58.703 56.400 -0.020 0.000 0.847 150 E CB -0.369 29.321 29.700 -0.017 0.000 0.755 150 E HN 0.777 nan 8.360 nan 0.000 0.459 151 K N 0.029 120.433 120.400 0.007 0.000 2.520 151 K HA -0.068 4.252 4.320 -0.000 0.000 0.197 151 K C 1.574 178.203 176.600 0.047 0.000 1.044 151 K CA 1.283 57.583 56.287 0.022 0.000 0.938 151 K CB 0.079 32.592 32.500 0.022 0.000 0.767 151 K HN 0.144 nan 8.250 nan 0.000 0.481 152 S N -0.270 115.458 115.700 0.047 0.000 2.545 152 S HA 0.114 4.584 4.470 -0.000 0.000 0.232 152 S C 1.326 175.909 174.600 -0.030 0.000 1.070 152 S CA -0.319 57.909 58.200 0.047 0.000 0.923 152 S CB 0.098 63.370 63.200 0.120 0.000 0.806 152 S HN 0.317 nan 8.310 nan 0.000 0.506 153 R N 2.559 123.031 120.500 -0.047 0.000 2.196 153 R HA -0.216 4.124 4.340 -0.000 0.000 0.259 153 R C 1.205 177.475 176.300 -0.051 0.000 1.154 153 R CA 1.956 58.017 56.100 -0.065 0.000 0.976 153 R CB -0.853 29.412 30.300 -0.057 0.000 0.888 153 R HN 0.589 nan 8.270 nan 0.000 0.453 154 N N 0.619 119.299 118.700 -0.033 0.000 2.501 154 N HA -0.003 4.737 4.740 -0.000 0.000 0.195 154 N C -0.030 175.463 175.510 -0.028 0.000 1.213 154 N CA 0.338 53.372 53.050 -0.026 0.000 0.864 154 N CB -0.057 38.420 38.487 -0.016 0.000 0.999 154 N HN 0.136 nan 8.380 nan 0.000 0.454 155 L N 0.661 121.859 121.223 -0.043 0.000 2.326 155 L HA 0.177 4.517 4.340 -0.000 0.000 0.278 155 L C 1.316 178.156 176.870 -0.051 0.000 1.092 155 L CA -0.463 54.347 54.840 -0.051 0.000 0.810 155 L CB 0.994 43.000 42.059 -0.089 0.000 1.153 155 L HN 0.156 nan 8.230 nan 0.000 0.439 156 E N 2.143 122.320 120.200 -0.037 0.000 2.136 156 E HA -0.287 4.063 4.350 -0.000 0.000 0.202 156 E C 1.643 178.222 176.600 -0.035 0.000 1.019 156 E CA 1.439 57.821 56.400 -0.030 0.000 0.819 156 E CB -0.102 29.586 29.700 -0.021 0.000 0.739 156 E HN 0.496 nan 8.360 nan 0.000 0.458 157 L N 0.517 121.710 121.223 -0.050 0.000 2.007 157 L HA -0.164 4.176 4.340 -0.000 0.000 0.205 157 L C 2.286 179.127 176.870 -0.049 0.000 1.073 157 L CA 1.096 55.908 54.840 -0.048 0.000 0.744 157 L CB -0.672 41.347 42.059 -0.066 0.000 0.898 157 L HN 0.157 nan 8.230 nan 0.000 0.435 158 I N -0.411 120.110 120.570 -0.081 0.000 2.236 158 I HA -0.304 3.866 4.170 -0.000 0.000 0.249 158 I C 2.562 178.647 176.117 -0.054 0.000 1.102 158 I CA 1.341 62.590 61.300 -0.085 0.000 1.365 158 I CB -1.426 36.500 38.000 -0.122 0.000 1.051 158 I HN 0.344 nan 8.210 nan 0.000 0.420 159 R N 1.212 121.685 120.500 -0.045 0.000 2.151 159 R HA -0.175 4.165 4.340 -0.000 0.000 0.220 159 R C 2.243 178.532 176.300 -0.017 0.000 1.120 159 R CA 1.552 57.633 56.100 -0.031 0.000 0.882 159 R CB -1.063 29.220 30.300 -0.028 0.000 0.806 159 R HN 0.451 nan 8.270 nan 0.000 0.440 160 Q N 0.836 120.628 119.800 -0.014 0.000 2.047 160 Q HA -0.203 4.137 4.340 -0.000 0.000 0.211 160 Q C 1.896 177.895 176.000 -0.001 0.000 1.005 160 Q CA 2.032 57.830 55.803 -0.008 0.000 0.866 160 Q CB -0.346 28.389 28.738 -0.005 0.000 0.938 160 Q HN 0.364 nan 8.270 nan 0.000 0.414 161 N N -0.025 118.679 118.700 0.007 0.000 2.192 161 N HA -0.152 4.588 4.740 -0.000 0.000 0.188 161 N C 1.490 177.016 175.510 0.026 0.000 1.013 161 N CA 0.883 53.944 53.050 0.019 0.000 0.863 161 N CB -0.147 38.365 38.487 0.042 0.000 0.990 161 N HN 0.185 nan 8.380 nan 0.000 0.430 162 L N 1.291 122.531 121.223 0.029 0.000 2.131 162 L HA -0.048 4.292 4.340 -0.000 0.000 0.206 162 L C 2.139 179.014 176.870 0.007 0.000 1.087 162 L CA 1.260 56.121 54.840 0.034 0.000 0.767 162 L CB -0.954 41.115 42.059 0.017 0.000 0.917 162 L HN 0.063 nan 8.230 nan 0.000 0.441 163 E N 0.267 120.465 120.200 -0.004 0.000 2.204 163 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 163 E C 1.999 178.588 176.600 -0.018 0.000 0.990 163 E CA 1.355 57.748 56.400 -0.012 0.000 0.821 163 E CB 0.050 29.742 29.700 -0.013 0.000 0.750 163 E HN 0.388 nan 8.360 nan 0.000 0.477 164 A N -0.072 122.735 122.820 -0.020 0.000 2.016 164 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 164 A C 1.716 179.272 177.584 -0.047 0.000 1.162 164 A CA 0.934 52.950 52.037 -0.036 0.000 0.662 164 A CB -0.212 18.764 19.000 -0.039 0.000 0.812 164 A HN 0.231 nan 8.150 nan 0.000 0.450 165 M N 0.851 120.428 119.600 -0.038 0.000 2.700 165 M HA 0.053 4.533 4.480 -0.000 0.000 0.249 165 M C -0.087 176.187 176.300 -0.044 0.000 1.082 165 M CA 0.448 55.719 55.300 -0.048 0.000 1.077 165 M CB -1.020 31.563 32.600 -0.029 0.000 1.477 165 M HN 0.124 nan 8.290 nan 0.000 0.529 166 K N 1.182 121.559 120.400 -0.037 0.000 2.378 166 K HA 0.306 4.626 4.320 -0.000 0.000 0.288 166 K C 1.196 177.770 176.600 -0.042 0.000 1.057 166 K CA 0.599 56.865 56.287 -0.034 0.000 0.971 166 K CB 0.299 32.782 32.500 -0.028 0.000 0.975 166 K HN 0.494 nan 8.250 nan 0.000 0.475 167 G N 2.992 111.766 108.800 -0.042 0.000 2.234 167 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.260 167 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.260 167 G C 0.165 175.031 174.900 -0.057 0.000 0.987 167 G CA 0.146 45.219 45.100 -0.045 0.000 0.625 167 G HN 0.468 nan 8.290 nan 0.000 0.532 168 R N 0.433 120.893 120.500 -0.067 0.000 2.573 168 R HA 0.780 5.120 4.340 -0.000 0.000 0.272 168 R C 0.158 176.404 176.300 -0.090 0.000 1.009 168 R CA -0.298 55.751 56.100 -0.084 0.000 1.059 168 R CB 0.740 30.980 30.300 -0.099 0.000 1.112 168 R HN 0.309 nan 8.270 nan 0.000 0.517 169 K N 0.390 120.728 120.400 -0.103 0.000 2.345 169 K HA 0.443 4.763 4.320 -0.000 0.000 0.255 169 K C -0.782 175.724 176.600 -0.157 0.000 0.934 169 K CA -0.805 55.413 56.287 -0.115 0.000 0.801 169 K CB 2.303 34.747 32.500 -0.094 0.000 1.137 169 K HN 0.143 nan 8.250 nan 0.000 0.424 170 V N 1.744 121.541 119.914 -0.196 0.000 3.003 170 V HA 0.174 4.294 4.120 -0.000 0.000 0.305 170 V C 1.065 176.940 176.094 -0.364 0.000 1.078 170 V CA -0.471 61.655 62.300 -0.289 0.000 1.083 170 V CB 1.185 32.817 31.823 -0.318 0.000 1.039 170 V HN 0.951 nan 8.190 nan 0.000 0.481 171 G N 3.021 111.487 108.800 -0.557 0.000 2.257 171 G HA2 0.032 3.992 3.960 -0.000 0.000 0.235 171 G HA3 0.032 3.992 3.960 -0.000 0.000 0.235 171 G C -1.502 173.054 174.900 -0.573 0.000 1.225 171 G CA -0.455 44.218 45.100 -0.711 0.000 0.878 171 G HN 0.726 nan 8.290 nan 0.000 0.505 172 P HA -0.141 nan 4.420 nan 0.000 0.224 172 P C 0.849 178.176 177.300 0.045 0.000 1.138 172 P CA 1.563 64.662 63.100 -0.003 0.000 0.780 172 P CB -0.040 31.732 31.700 0.119 0.000 0.755 173 W N -2.462 118.787 121.300 -0.085 0.000 3.005 173 W HA 0.442 5.102 4.660 -0.000 0.000 0.374 173 W C -0.600 175.811 176.519 -0.181 0.000 1.076 173 W CA -0.367 56.889 57.345 -0.149 0.000 1.794 173 W CB -0.357 28.991 29.460 -0.188 0.000 1.113 173 W HN -0.298 nan 8.180 nan 0.000 0.584 174 L N 2.396 123.278 121.223 -0.569 0.000 2.354 174 L HA 0.660 5.000 4.340 -0.000 0.000 0.264 174 L C 0.322 177.044 176.870 -0.247 0.000 1.008 174 L CA -1.234 53.356 54.840 -0.416 0.000 0.819 174 L CB 2.158 43.883 42.059 -0.557 0.000 1.339 174 L HN 0.006 nan 8.230 nan 0.000 0.420 175 S N 1.564 117.180 115.700 -0.141 0.000 2.578 175 S HA 0.867 5.337 4.470 -0.000 0.000 0.301 175 S C -1.066 173.491 174.600 -0.072 0.000 1.091 175 S CA -0.703 57.442 58.200 -0.091 0.000 1.032 175 S CB 2.310 65.485 63.200 -0.043 0.000 1.064 175 S HN 0.440 nan 8.310 nan 0.000 0.508 176 L N 1.638 122.827 121.223 -0.056 0.000 2.493 176 L HA 0.542 4.882 4.340 -0.000 0.000 0.265 176 L C -1.625 175.246 176.870 0.002 0.000 0.954 176 L CA -0.176 54.649 54.840 -0.025 0.000 0.844 176 L CB 2.199 44.221 42.059 -0.062 0.000 1.302 176 L HN 0.971 nan 8.230 nan 0.000 0.405 177 D N 4.027 124.450 120.400 0.038 0.000 2.485 177 D HA 0.164 4.804 4.640 -0.000 0.000 0.256 177 D C 0.903 177.229 176.300 0.043 0.000 1.141 177 D CA -0.145 53.873 54.000 0.031 0.000 0.942 177 D CB 1.250 42.069 40.800 0.032 0.000 1.003 177 D HN 0.430 nan 8.370 nan 0.000 0.507 178 V N 3.229 123.160 119.914 0.029 0.000 2.546 178 V HA -0.245 3.875 4.120 -0.000 0.000 0.254 178 V C 2.168 178.271 176.094 0.015 0.000 1.076 178 V CA 1.633 63.951 62.300 0.030 0.000 1.087 178 V CB -0.378 31.449 31.823 0.008 0.000 0.674 178 V HN 0.513 nan 8.190 nan 0.000 0.470 179 E N 0.674 120.877 120.200 0.006 0.000 2.046 179 E HA -0.071 4.279 4.350 -0.000 0.000 0.190 179 E C 2.071 178.665 176.600 -0.010 0.000 0.982 179 E CA 1.216 57.613 56.400 -0.004 0.000 0.800 179 E CB -0.306 29.391 29.700 -0.005 0.000 0.756 179 E HN 0.619 nan 8.360 nan 0.000 0.449 180 G N -0.038 108.759 108.800 -0.005 0.000 3.605 180 G HA2 0.207 4.167 3.960 -0.000 0.000 0.277 180 G HA3 0.207 4.167 3.960 -0.000 0.000 0.277 180 G C 0.185 175.065 174.900 -0.034 0.000 1.093 180 G CA -0.391 44.699 45.100 -0.017 0.000 0.821 180 G HN 0.036 nan 8.290 nan 0.000 0.532 181 M N -0.486 119.092 119.600 -0.037 0.000 2.333 181 M HA -0.218 4.262 4.480 -0.000 0.000 0.199 181 M C 1.210 177.468 176.300 -0.070 0.000 0.376 181 M CA 0.885 56.114 55.300 -0.119 0.000 0.440 181 M CB -1.317 31.117 32.600 -0.276 0.000 1.506 181 M HN 0.355 nan 8.290 nan 0.000 0.889 182 K N -0.225 120.226 120.400 0.085 0.000 4.253 182 K HA 0.803 5.123 4.320 -0.000 0.000 0.209 182 K C 0.701 177.471 176.600 0.284 0.000 1.106 182 K CA -0.005 56.366 56.287 0.140 0.000 1.876 182 K CB 0.338 32.884 32.500 0.076 0.000 2.732 182 K HN 0.436 nan 8.250 nan 0.000 0.648 183 G N 1.712 110.609 108.800 0.162 0.000 3.233 183 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.686 183 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.686 183 G C -1.417 173.547 174.900 0.107 0.000 1.153 183 G CA -0.784 44.386 45.100 0.116 0.000 0.853 183 G HN 0.215 nan 8.290 nan 0.000 0.582 184 K N 0.801 121.244 120.400 0.071 0.000 2.156 184 K HA 0.613 4.933 4.320 -0.000 0.000 0.250 184 K C -0.475 176.209 176.600 0.140 0.000 0.955 184 K CA -0.975 55.376 56.287 0.107 0.000 0.855 184 K CB 1.746 34.289 32.500 0.073 0.000 1.101 184 K HN 0.377 nan 8.250 nan 0.000 0.434 185 F N 4.265 124.249 119.950 0.056 0.000 2.541 185 F HA 0.180 4.707 4.527 -0.000 0.000 0.351 185 F C 0.606 176.472 175.800 0.110 0.000 1.209 185 F CA -0.480 57.579 58.000 0.098 0.000 1.277 185 F CB -0.481 38.599 39.000 0.132 0.000 1.632 185 F HN 0.518 nan 8.300 nan 0.000 0.619 186 L N 1.887 123.038 121.223 -0.121 0.000 1.971 186 L HA -0.129 4.211 4.340 -0.000 0.000 0.215 186 L C 1.381 178.150 176.870 -0.168 0.000 1.072 186 L CA 1.497 56.273 54.840 -0.106 0.000 0.758 186 L CB -0.299 41.714 42.059 -0.077 0.000 0.889 186 L HN 0.412 nan 8.230 nan 0.000 0.433 187 R N -0.752 119.581 120.500 -0.278 0.000 2.740 187 R HA 0.382 4.722 4.340 -0.000 0.000 0.273 187 R C -1.257 174.805 176.300 -0.398 0.000 0.998 187 R CA -0.798 55.164 56.100 -0.230 0.000 0.900 187 R CB 1.596 31.855 30.300 -0.068 0.000 1.223 187 R HN -0.008 nan 8.270 nan 0.000 0.466 188 L N 5.697 126.776 121.223 -0.240 0.000 2.456 188 L HA 0.288 4.628 4.340 -0.000 0.000 0.277 188 L C -1.803 174.900 176.870 -0.279 0.000 1.124 188 L CA -1.474 53.269 54.840 -0.162 0.000 0.880 188 L CB 0.694 42.752 42.059 -0.003 0.000 1.192 188 L HN 0.525 nan 8.230 nan 0.000 0.463 189 P HA -0.067 nan 4.420 nan 0.000 0.263 189 P C -1.123 175.912 177.300 -0.443 0.000 1.175 189 P CA 0.010 62.590 63.100 -0.866 0.000 0.761 189 P CB 0.641 31.262 31.700 -1.799 0.000 0.794 190 D N 2.006 122.217 120.400 -0.315 0.000 2.225 190 D HA 0.130 4.770 4.640 -0.000 0.000 0.249 190 D C 1.432 177.642 176.300 -0.149 0.000 1.052 190 D CA -0.726 53.173 54.000 -0.169 0.000 0.909 190 D CB 1.000 41.746 40.800 -0.090 0.000 1.186 190 D HN 0.128 nan 8.370 nan 0.000 0.431 191 R N 2.355 122.800 120.500 -0.091 0.000 2.165 191 R HA -0.290 4.050 4.340 -0.000 0.000 0.254 191 R C 1.386 177.668 176.300 -0.031 0.000 1.153 191 R CA 2.383 58.452 56.100 -0.051 0.000 0.971 191 R CB -0.472 29.818 30.300 -0.017 0.000 0.878 191 R HN 0.611 nan 8.270 nan 0.000 0.449 192 E N 0.419 120.605 120.200 -0.023 0.000 2.007 192 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 192 E C 1.570 178.180 176.600 0.017 0.000 0.999 192 E CA 1.951 58.353 56.400 0.004 0.000 0.811 192 E CB -0.355 29.350 29.700 0.009 0.000 0.762 192 E HN 0.420 nan 8.360 nan 0.000 0.450 193 D N -0.208 120.196 120.400 0.007 0.000 2.244 193 D HA -0.175 4.465 4.640 -0.000 0.000 0.197 193 D C -0.004 176.359 176.300 0.105 0.000 1.006 193 D CA 0.765 54.811 54.000 0.077 0.000 0.888 193 D CB -0.060 40.766 40.800 0.044 0.000 0.912 193 D HN 0.129 nan 8.370 nan 0.000 0.452 194 L N 0.697 121.918 121.223 -0.002 0.000 2.255 194 L HA 0.382 4.722 4.340 -0.000 0.000 0.289 194 L C 0.314 177.226 176.870 0.071 0.000 1.046 194 L CA -0.798 54.070 54.840 0.046 0.000 0.816 194 L CB 0.669 42.718 42.059 -0.016 0.000 1.197 194 L HN -0.205 nan 8.230 nan 0.000 0.427 195 A N 5.500 128.381 122.820 0.102 0.000 2.923 195 A HA 0.520 4.840 4.320 -0.000 0.000 0.306 195 A C -0.160 177.483 177.584 0.097 0.000 1.542 195 A CA -0.305 51.785 52.037 0.089 0.000 1.225 195 A CB -0.383 18.670 19.000 0.089 0.000 1.147 195 A HN 0.512 nan 8.150 nan 0.000 0.542 196 L N 3.350 124.626 121.223 0.087 0.000 2.309 196 L HA 0.475 4.815 4.340 -0.000 0.000 0.282 196 L C -1.362 175.556 176.870 0.079 0.000 1.036 196 L CA -1.364 53.531 54.840 0.091 0.000 0.806 196 L CB 1.509 43.627 42.059 0.098 0.000 1.220 196 L HN 0.407 nan 8.230 nan 0.000 0.429 197 P HA 0.070 nan 4.420 nan 0.000 0.258 197 P C -0.473 176.855 177.300 0.047 0.000 1.559 197 P CA 0.300 63.433 63.100 0.055 0.000 0.855 197 P CB 0.347 32.074 31.700 0.043 0.000 1.594 198 V N 1.505 121.456 119.914 0.062 0.000 2.588 198 V HA 0.288 4.408 4.120 -0.000 0.000 0.304 198 V C -0.191 175.948 176.094 0.074 0.000 1.042 198 V CA -0.887 61.454 62.300 0.068 0.000 0.877 198 V CB 2.254 34.134 31.823 0.094 0.000 0.996 198 V HN 0.034 nan 8.190 nan 0.000 0.425 199 N N 4.803 123.543 118.700 0.068 0.000 2.807 199 N HA 0.061 4.801 4.740 -0.000 0.000 0.259 199 N C 1.367 176.938 175.510 0.102 0.000 1.149 199 N CA -0.190 52.903 53.050 0.072 0.000 1.042 199 N CB 0.834 39.354 38.487 0.055 0.000 1.367 199 N HN 0.806 nan 8.380 nan 0.000 0.516 200 E N 1.759 122.035 120.200 0.126 0.000 2.187 200 E HA -0.287 4.063 4.350 -0.000 0.000 0.199 200 E C 0.805 177.511 176.600 0.177 0.000 1.004 200 E CA 1.133 57.645 56.400 0.185 0.000 0.813 200 E CB -0.099 29.716 29.700 0.192 0.000 0.736 200 E HN 0.462 nan 8.360 nan 0.000 0.468 201 Q N 0.755 120.630 119.800 0.125 0.000 2.112 201 Q HA -0.066 4.274 4.340 -0.000 0.000 0.206 201 Q C 2.532 178.603 176.000 0.119 0.000 0.987 201 Q CA 1.270 57.140 55.803 0.112 0.000 0.858 201 Q CB -0.357 28.428 28.738 0.078 0.000 0.905 201 Q HN 0.463 nan 8.270 nan 0.000 0.420 202 L N -0.704 120.580 121.223 0.102 0.000 2.056 202 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 202 L C 2.437 179.372 176.870 0.108 0.000 1.078 202 L CA 0.700 55.592 54.840 0.087 0.000 0.749 202 L CB -0.605 41.486 42.059 0.053 0.000 0.901 202 L HN 0.029 nan 8.230 nan 0.000 0.433 203 V N 0.594 120.590 119.914 0.138 0.000 2.453 203 V HA -0.316 3.804 4.120 -0.000 0.000 0.252 203 V C 2.336 178.558 176.094 0.213 0.000 1.068 203 V CA 1.799 64.196 62.300 0.162 0.000 1.070 203 V CB -0.336 31.676 31.823 0.315 0.000 0.664 203 V HN 0.347 nan 8.190 nan 0.000 0.461 204 I N -0.529 120.214 120.570 0.288 0.000 2.315 204 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 204 I C 2.453 178.725 176.117 0.259 0.000 1.117 204 I CA 1.511 63.042 61.300 0.385 0.000 1.404 204 I CB -0.413 37.760 38.000 0.289 0.000 1.071 204 I HN 0.387 nan 8.210 nan 0.000 0.419 205 E N 0.582 120.880 120.200 0.165 0.000 2.106 205 E HA -0.223 4.127 4.350 -0.000 0.000 0.192 205 E C 2.075 178.717 176.600 0.070 0.000 0.984 205 E CA 1.106 57.571 56.400 0.108 0.000 0.806 205 E CB -0.159 29.589 29.700 0.079 0.000 0.750 205 E HN 0.424 nan 8.360 nan 0.000 0.458 206 F N 0.291 120.153 119.950 -0.146 0.000 2.161 206 F HA -0.241 4.286 4.527 -0.000 0.000 0.300 206 F C 1.449 177.034 175.800 -0.358 0.000 1.089 206 F CA 1.422 59.238 58.000 -0.306 0.000 1.282 206 F CB -0.036 38.663 39.000 -0.501 0.000 1.010 206 F HN 0.011 nan 8.300 nan 0.000 0.485 207 Y N -0.482 119.856 120.300 0.063 0.000 2.490 207 Y HA 0.011 4.561 4.550 -0.000 0.000 0.281 207 Y C 2.126 178.016 175.900 -0.016 0.000 1.174 207 Y CA 0.257 58.307 58.100 -0.082 0.000 1.295 207 Y CB -0.070 38.089 38.460 -0.501 0.000 1.062 207 Y HN 0.041 nan 8.280 nan 0.000 0.522 208 S N -0.755 115.009 115.700 0.108 0.000 2.370 208 S HA 0.083 4.553 4.470 -0.000 0.000 0.214 208 S C 1.039 175.650 174.600 0.019 0.000 1.033 208 S CA 0.188 58.443 58.200 0.093 0.000 0.941 208 S CB 0.260 63.512 63.200 0.086 0.000 0.886 208 S HN 0.199 nan 8.310 nan 0.000 0.521 209 R N 0.000 120.481 120.500 -0.032 0.000 2.786 209 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 209 R CA 0.000 56.064 56.100 -0.060 0.000 0.921 209 R CB 0.000 30.279 30.300 -0.036 0.000 0.687 209 R HN 0.000 nan 8.270 nan 0.000 0.535