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 2f3m_1_D DATA FIRST_RESID 0 DATA SEQUENCE MPMILGYWDI RGLAHAIRLL LEYTDSSYEE KKYTMGDAPD YDRSQWLNEK DATA SEQUENCE FKLGLDFPNL PYLIDGAHKI TQSNAILcYI ARKHNLcGET EEEKIRVDIL DATA SEQUENCE ENQTMDNHMQ LGMICYNPEF EKLKPKYLEE LPEKLKLYSE FLGKRPWFAG DATA SEQUENCE NKITFVDFLV YDVLDLHRIF EPKCLDAFPN LKDFISRFEG LEKISAYMKS DATA SEQUENCE SRFLPRPVFS KMAVWGNK 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.335 176.300 0.058 0.000 1.140 0 M CA 0.000 55.325 55.300 0.042 0.000 0.988 0 M CB 0.000 32.625 32.600 0.042 0.000 1.302 1 P HA 0.257 nan 4.420 nan 0.000 0.270 1 P C -0.908 176.456 177.300 0.107 0.000 1.223 1 P CA -0.114 63.031 63.100 0.076 0.000 0.785 1 P CB 0.558 32.287 31.700 0.048 0.000 0.923 2 M N 1.032 120.721 119.600 0.149 0.000 2.243 2 M HA 0.198 4.679 4.480 0.001 0.000 0.341 2 M C 0.227 176.632 176.300 0.175 0.000 1.130 2 M CA -0.196 55.200 55.300 0.161 0.000 1.162 2 M CB 0.258 32.959 32.600 0.167 0.000 1.497 2 M HN 0.142 nan 8.290 nan 0.000 0.456 3 I N 3.626 124.291 120.570 0.160 0.000 2.336 3 I HA 0.341 4.512 4.170 0.001 0.000 0.292 3 I C -0.601 175.584 176.117 0.114 0.000 0.991 3 I CA -0.823 60.574 61.300 0.161 0.000 1.227 3 I CB 0.730 38.850 38.000 0.200 0.000 1.366 3 I HN 0.504 nan 8.210 nan 0.000 0.466 4 L N 6.218 127.472 121.223 0.051 0.000 2.280 4 L HA 0.789 5.130 4.340 0.001 0.000 0.287 4 L C 0.200 176.915 176.870 -0.260 0.000 1.023 4 L CA 0.169 54.942 54.840 -0.111 0.000 0.819 4 L CB 1.266 43.276 42.059 -0.081 0.000 1.212 4 L HN 0.684 nan 8.230 nan 0.000 0.420 5 G N 3.617 111.964 108.800 -0.756 0.000 2.343 5 G HA2 0.530 4.491 3.960 0.001 0.000 0.319 5 G HA3 0.530 4.491 3.960 0.001 0.000 0.319 5 G C -1.860 172.761 174.900 -0.466 0.000 1.126 5 G CA -0.157 44.434 45.100 -0.849 0.000 0.889 5 G HN 0.591 nan 8.290 nan 0.000 0.457 6 Y N 0.240 120.334 120.300 -0.344 0.000 2.732 6 Y HA 0.379 4.930 4.550 0.001 0.000 0.342 6 Y C -1.017 174.770 175.900 -0.189 0.000 1.203 6 Y CA -2.008 55.879 58.100 -0.355 0.000 1.092 6 Y CB 0.650 38.992 38.460 -0.196 0.000 1.345 6 Y HN 0.704 nan 8.280 nan 0.000 0.458 7 W N 3.273 124.156 121.300 -0.696 0.000 2.160 7 W HA 0.115 4.776 4.660 0.002 0.000 0.352 7 W C 0.919 177.341 176.519 -0.163 0.000 1.288 7 W CA 0.302 57.406 57.345 -0.403 0.000 1.279 7 W CB 0.550 29.679 29.460 -0.552 0.000 1.181 7 W HN 0.548 nan 8.180 nan 0.000 0.593 8 D N 2.019 122.559 120.400 0.233 0.000 2.826 8 D HA 0.012 4.653 4.640 0.001 0.000 0.247 8 D C 0.044 176.414 176.300 0.118 0.000 1.238 8 D CA 0.300 54.389 54.000 0.149 0.000 0.894 8 D CB -1.143 39.731 40.800 0.124 0.000 1.100 8 D HN 0.415 nan 8.370 nan 0.000 0.453 9 I N -5.134 115.526 120.570 0.149 0.000 3.466 9 I HA 0.481 4.652 4.170 0.001 0.000 0.311 9 I C 1.028 177.276 176.117 0.219 0.000 1.155 9 I CA -1.531 59.841 61.300 0.119 0.000 0.959 9 I CB 2.247 40.294 38.000 0.078 0.000 1.332 9 I HN -0.220 nan 8.210 nan 0.000 0.483 10 R N 1.103 121.672 120.500 0.114 0.000 2.054 10 R HA 0.204 4.545 4.340 0.001 0.000 0.223 10 R C 1.457 177.912 176.300 0.259 0.000 1.176 10 R CA 1.765 57.927 56.100 0.103 0.000 0.934 10 R CB -1.028 29.169 30.300 -0.172 0.000 0.828 10 R HN 1.082 nan 8.270 nan 0.000 0.441 11 G N 0.719 109.648 108.800 0.215 0.000 2.684 11 G HA2 -0.376 3.585 3.960 0.001 0.000 0.332 11 G HA3 -0.376 3.585 3.960 0.001 0.000 0.332 11 G C 0.609 175.648 174.900 0.231 0.000 1.306 11 G CA 0.758 46.095 45.100 0.394 0.000 1.002 11 G HN 0.390 nan 8.290 nan 0.000 0.545 12 L N 1.600 122.871 121.223 0.080 0.000 2.591 12 L HA 0.389 4.730 4.340 0.001 0.000 0.228 12 L C 2.849 179.505 176.870 -0.356 0.000 1.133 12 L CA 0.863 55.584 54.840 -0.197 0.000 0.880 12 L CB -0.133 41.816 42.059 -0.183 0.000 1.033 12 L HN 0.639 nan 8.230 nan 0.000 0.450 13 A N -1.597 120.955 122.820 -0.446 0.000 2.220 13 A HA -0.091 4.230 4.320 0.001 0.000 0.211 13 A C 1.882 179.442 177.584 -0.040 0.000 1.176 13 A CA 0.229 52.049 52.037 -0.362 0.000 0.834 13 A CB -0.349 18.392 19.000 -0.431 0.000 0.868 13 A HN 0.347 nan 8.150 nan 0.000 0.488 14 H N 0.771 119.828 119.070 -0.021 0.000 2.319 14 H HA -0.088 4.469 4.556 0.002 0.000 0.299 14 H C 2.231 177.658 175.328 0.164 0.000 1.092 14 H CA 2.105 58.219 56.048 0.110 0.000 1.302 14 H CB -0.124 29.719 29.762 0.134 0.000 1.373 14 H HN 0.405 nan 8.280 nan 0.000 0.497 15 A N 0.115 123.035 122.820 0.166 0.000 1.933 15 A HA -0.091 4.230 4.320 0.001 0.000 0.218 15 A C 2.583 180.207 177.584 0.067 0.000 1.175 15 A CA 1.543 53.694 52.037 0.190 0.000 0.628 15 A CB -0.710 18.406 19.000 0.194 0.000 0.814 15 A HN 0.480 nan 8.150 nan 0.000 0.444 16 I N -0.847 119.695 120.570 -0.047 0.000 2.202 16 I HA -0.266 3.905 4.170 0.001 0.000 0.242 16 I C 2.775 178.763 176.117 -0.215 0.000 1.091 16 I CA 1.344 62.551 61.300 -0.155 0.000 1.368 16 I CB -0.352 37.533 38.000 -0.191 0.000 1.058 16 I HN 0.282 nan 8.210 nan 0.000 0.410 17 R N 0.739 121.138 120.500 -0.168 0.000 2.082 17 R HA -0.165 4.175 4.340 0.001 0.000 0.234 17 R C 2.358 178.482 176.300 -0.293 0.000 1.136 17 R CA 1.456 57.425 56.100 -0.218 0.000 0.935 17 R CB -0.757 29.551 30.300 0.013 0.000 0.842 17 R HN 0.261 nan 8.270 nan 0.000 0.430 18 L N 0.592 121.733 121.223 -0.137 0.000 2.021 18 L HA -0.257 4.084 4.340 0.001 0.000 0.215 18 L C 2.518 179.463 176.870 0.125 0.000 1.074 18 L CA 1.094 55.941 54.840 0.011 0.000 0.760 18 L CB -0.567 41.696 42.059 0.340 0.000 0.889 18 L HN 0.193 nan 8.230 nan 0.000 0.433 19 L N -0.573 120.616 121.223 -0.058 0.000 2.046 19 L HA -0.198 4.143 4.340 0.001 0.000 0.208 19 L C 2.328 179.024 176.870 -0.289 0.000 1.077 19 L CA 1.617 56.172 54.840 -0.475 0.000 0.747 19 L CB -0.374 41.279 42.059 -0.676 0.000 0.896 19 L HN 0.101 nan 8.230 nan 0.000 0.432 20 L N -0.714 120.315 121.223 -0.323 0.000 2.012 20 L HA -0.218 4.123 4.340 0.001 0.000 0.210 20 L C 2.691 179.434 176.870 -0.211 0.000 1.073 20 L CA 1.397 56.022 54.840 -0.358 0.000 0.748 20 L CB -0.711 40.909 42.059 -0.732 0.000 0.891 20 L HN 0.307 nan 8.230 nan 0.000 0.431 21 E N -0.608 119.461 120.200 -0.218 0.000 2.051 21 E HA -0.280 4.071 4.350 0.001 0.000 0.192 21 E C 2.029 178.573 176.600 -0.094 0.000 0.991 21 E CA 1.540 57.848 56.400 -0.154 0.000 0.799 21 E CB -0.569 28.888 29.700 -0.405 0.000 0.748 21 E HN 0.497 nan 8.360 nan 0.000 0.449 22 Y N 2.311 122.518 120.300 -0.155 0.000 2.207 22 Y HA -0.225 4.326 4.550 0.001 0.000 0.287 22 Y C 2.323 178.113 175.900 -0.183 0.000 1.156 22 Y CA 2.357 60.391 58.100 -0.111 0.000 1.182 22 Y CB -0.316 38.186 38.460 0.069 0.000 0.979 22 Y HN 0.078 nan 8.280 nan 0.000 0.521 23 T N -3.419 110.973 114.554 -0.269 0.000 3.129 23 T HA 0.084 4.434 4.350 0.001 0.000 0.251 23 T C 0.701 175.157 174.700 -0.407 0.000 1.117 23 T CA 0.701 62.469 62.100 -0.552 0.000 1.034 23 T CB -0.208 68.153 68.868 -0.844 0.000 0.968 23 T HN 0.387 nan 8.240 nan 0.000 0.526 24 D N 0.434 120.694 120.400 -0.234 0.000 3.076 24 D HA -0.148 4.493 4.640 0.001 0.000 0.218 24 D C -0.345 175.936 176.300 -0.032 0.000 1.156 24 D CA 0.438 54.369 54.000 -0.115 0.000 0.921 24 D CB -1.831 38.895 40.800 -0.122 0.000 1.113 24 D HN 0.503 nan 8.370 nan 0.000 0.418 25 S N -0.350 115.329 115.700 -0.034 0.000 2.558 25 S HA 0.145 4.616 4.470 0.001 0.000 0.287 25 S C 0.373 175.079 174.600 0.176 0.000 1.321 25 S CA 0.261 58.500 58.200 0.066 0.000 1.048 25 S CB 1.412 64.623 63.200 0.017 0.000 0.844 25 S HN 0.302 nan 8.310 nan 0.000 0.512 26 S N 2.770 118.562 115.700 0.153 0.000 2.404 26 S HA 0.564 5.034 4.470 0.001 0.000 0.309 26 S C -0.908 173.808 174.600 0.194 0.000 1.076 26 S CA -0.693 57.584 58.200 0.128 0.000 1.095 26 S CB -0.555 62.688 63.200 0.072 0.000 0.972 26 S HN 0.609 nan 8.310 nan 0.000 0.484 27 Y N 1.648 121.957 120.300 0.015 0.000 2.609 27 Y HA 0.719 5.269 4.550 0.001 0.000 0.336 27 Y C -1.293 174.621 175.900 0.023 0.000 1.129 27 Y CA -1.213 56.900 58.100 0.020 0.000 1.040 27 Y CB 0.753 39.220 38.460 0.011 0.000 1.310 27 Y HN 0.579 nan 8.280 nan 0.000 0.460 28 E N 1.068 121.307 120.200 0.065 0.000 2.317 28 E HA 0.482 4.833 4.350 0.001 0.000 0.270 28 E C -1.634 175.058 176.600 0.154 0.000 0.885 28 E CA -1.068 55.322 56.400 -0.017 0.000 0.760 28 E CB 2.818 32.511 29.700 -0.011 0.000 1.227 28 E HN 0.716 nan 8.360 nan 0.000 0.434 29 E N 1.667 121.938 120.200 0.118 0.000 2.197 29 E HA 0.178 4.528 4.350 0.001 0.000 0.281 29 E C -0.839 175.772 176.600 0.018 0.000 0.995 29 E CA -0.925 55.542 56.400 0.112 0.000 0.808 29 E CB 1.574 31.361 29.700 0.146 0.000 1.093 29 E HN 0.275 nan 8.360 nan 0.000 0.394 30 K N 3.772 124.151 120.400 -0.036 0.000 2.300 30 K HA 0.129 4.450 4.320 0.001 0.000 0.264 30 K C -0.881 175.555 176.600 -0.273 0.000 1.083 30 K CA -0.299 55.903 56.287 -0.143 0.000 0.958 30 K CB 0.144 32.590 32.500 -0.091 0.000 1.318 30 K HN 0.196 nan 8.250 nan 0.000 0.448 31 K N 3.371 123.642 120.400 -0.215 0.000 2.205 31 K HA 0.221 4.542 4.320 0.001 0.000 0.279 31 K C -0.824 175.624 176.600 -0.254 0.000 1.027 31 K CA -0.567 55.635 56.287 -0.140 0.000 0.932 31 K CB 0.844 33.339 32.500 -0.008 0.000 1.032 31 K HN 0.367 nan 8.250 nan 0.000 0.466 32 Y N 0.470 120.769 120.300 -0.001 0.000 2.364 32 Y HA 0.212 4.763 4.550 0.001 0.000 0.340 32 Y C 0.291 176.376 175.900 0.307 0.000 0.975 32 Y CA -0.723 57.426 58.100 0.081 0.000 1.089 32 Y CB 2.106 40.448 38.460 -0.196 0.000 1.192 32 Y HN 0.480 nan 8.280 nan 0.000 0.454 33 T N 4.581 119.398 114.554 0.439 0.000 2.875 33 T HA 0.434 4.785 4.350 0.001 0.000 0.284 33 T C -0.460 174.471 174.700 0.384 0.000 0.995 33 T CA -0.691 61.618 62.100 0.348 0.000 1.060 33 T CB 0.930 69.916 68.868 0.197 0.000 0.967 33 T HN 0.552 nan 8.240 nan 0.000 0.476 34 M N 2.171 121.882 119.600 0.186 0.000 2.336 34 M HA 0.565 5.046 4.480 0.001 0.000 0.342 34 M C 0.661 177.001 176.300 0.067 0.000 1.128 34 M CA -0.532 54.786 55.300 0.030 0.000 1.016 34 M CB 1.006 33.413 32.600 -0.321 0.000 1.665 34 M HN 0.808 nan 8.290 nan 0.000 0.445 35 G N 2.616 111.470 108.800 0.091 0.000 2.712 35 G HA2 0.144 4.105 3.960 0.001 0.000 0.258 35 G HA3 0.144 4.105 3.960 0.001 0.000 0.258 35 G C -0.604 174.337 174.900 0.068 0.000 1.241 35 G CA -0.470 44.671 45.100 0.069 0.000 0.923 35 G HN 0.752 nan 8.290 nan 0.000 0.548 36 D N -0.615 119.775 120.400 -0.017 0.000 2.487 36 D HA 0.498 5.139 4.640 0.001 0.000 0.262 36 D C 0.801 176.881 176.300 -0.367 0.000 1.130 36 D CA -0.009 53.938 54.000 -0.088 0.000 1.038 36 D CB 1.235 42.000 40.800 -0.058 0.000 1.142 36 D HN 0.553 nan 8.370 nan 0.000 0.575 37 A N 1.003 123.520 122.820 -0.505 0.000 2.555 37 A HA 0.215 4.536 4.320 0.001 0.000 0.233 37 A C -1.633 175.733 177.584 -0.363 0.000 1.060 37 A CA -0.241 51.396 52.037 -0.666 0.000 0.759 37 A CB -0.189 18.591 19.000 -0.366 0.000 0.995 37 A HN 0.435 nan 8.150 nan 0.000 0.506 38 P HA 0.228 nan 4.420 nan 0.000 0.289 38 P C -0.788 176.309 177.300 -0.339 0.000 1.599 38 P CA 0.157 63.014 63.100 -0.405 0.000 1.239 38 P CB 0.436 32.030 31.700 -0.177 0.000 1.581 39 D N -1.521 118.699 120.400 -0.300 0.000 2.392 39 D HA 0.008 4.649 4.640 0.001 0.000 0.206 39 D C -0.191 176.111 176.300 0.003 0.000 1.046 39 D CA -0.148 53.793 54.000 -0.099 0.000 0.865 39 D CB -0.643 40.130 40.800 -0.046 0.000 0.969 39 D HN -0.130 nan 8.370 nan 0.000 0.509 40 Y N 1.346 121.638 120.300 -0.013 0.000 2.981 40 Y HA -0.255 4.295 4.550 0.001 0.000 0.204 40 Y C 0.176 176.065 175.900 -0.020 0.000 1.265 40 Y CA -0.312 57.765 58.100 -0.038 0.000 0.941 40 Y CB -2.393 36.031 38.460 -0.061 0.000 1.254 40 Y HN 0.066 nan 8.280 nan 0.000 0.469 41 D N 1.231 121.693 120.400 0.105 0.000 2.525 41 D HA 0.077 4.718 4.640 0.001 0.000 0.235 41 D C 0.856 177.252 176.300 0.160 0.000 1.137 41 D CA 0.386 54.455 54.000 0.115 0.000 0.868 41 D CB 0.643 41.497 40.800 0.090 0.000 1.180 41 D HN 0.462 nan 8.370 nan 0.000 0.465 42 R N 1.960 122.587 120.500 0.212 0.000 2.629 42 R HA 0.111 4.452 4.340 0.001 0.000 0.408 42 R C 1.306 177.820 176.300 0.356 0.000 1.057 42 R CA 0.011 56.334 56.100 0.372 0.000 1.119 42 R CB 0.028 30.595 30.300 0.445 0.000 1.403 42 R HN 0.405 nan 8.270 nan 0.000 0.576 43 S N 0.596 116.436 115.700 0.233 0.000 2.423 43 S HA -0.242 4.229 4.470 0.001 0.000 0.231 43 S C 1.964 176.679 174.600 0.192 0.000 1.014 43 S CA 0.845 59.144 58.200 0.165 0.000 0.965 43 S CB -0.007 63.265 63.200 0.119 0.000 0.785 43 S HN 0.367 nan 8.310 nan 0.000 0.495 44 Q N 0.058 120.028 119.800 0.283 0.000 2.181 44 Q HA -0.129 4.212 4.340 0.001 0.000 0.205 44 Q C 1.862 178.125 176.000 0.438 0.000 0.980 44 Q CA 1.631 57.640 55.803 0.342 0.000 0.862 44 Q CB -0.225 28.749 28.738 0.393 0.000 0.905 44 Q HN 0.916 nan 8.270 nan 0.000 0.429 45 W N -0.133 121.242 121.300 0.125 0.000 2.539 45 W HA -0.026 4.635 4.660 0.002 0.000 0.281 45 W C 1.075 177.508 176.519 -0.142 0.000 1.220 45 W CA 0.187 57.339 57.345 -0.322 0.000 1.332 45 W CB -0.011 29.007 29.460 -0.736 0.000 1.095 45 W HN 0.110 nan 8.180 nan 0.000 0.571 46 L N 1.684 122.744 121.223 -0.271 0.000 2.141 46 L HA -0.230 4.110 4.340 0.001 0.000 0.209 46 L C 1.998 178.738 176.870 -0.215 0.000 1.094 46 L CA 1.055 55.675 54.840 -0.367 0.000 0.763 46 L CB -0.935 41.075 42.059 -0.082 0.000 0.908 46 L HN -0.025 nan 8.230 nan 0.000 0.437 47 N N -0.161 118.492 118.700 -0.079 0.000 2.453 47 N HA -0.170 4.571 4.740 0.001 0.000 0.183 47 N C 1.455 176.939 175.510 -0.043 0.000 1.041 47 N CA 1.017 54.055 53.050 -0.019 0.000 0.900 47 N CB 0.149 38.664 38.487 0.047 0.000 0.961 47 N HN 0.468 nan 8.380 nan 0.000 0.443 48 E N -0.608 119.510 120.200 -0.138 0.000 2.508 48 E HA 0.089 4.440 4.350 0.001 0.000 0.217 48 E C 1.397 177.791 176.600 -0.344 0.000 0.896 48 E CA -0.147 56.189 56.400 -0.106 0.000 1.118 48 E CB 0.539 30.309 29.700 0.118 0.000 1.133 48 E HN 0.088 nan 8.360 nan 0.000 0.526 49 K N 0.252 120.180 120.400 -0.785 0.000 2.059 49 K HA -0.171 4.150 4.320 0.001 0.000 0.212 49 K C 0.860 176.963 176.600 -0.828 0.000 1.050 49 K CA 1.624 57.117 56.287 -1.323 0.000 0.927 49 K CB -0.078 31.464 32.500 -1.597 0.000 0.714 49 K HN 0.064 nan 8.250 nan 0.000 0.447 50 F N 0.117 119.869 119.950 -0.329 0.000 2.693 50 F HA 0.181 4.709 4.527 0.002 0.000 0.303 50 F C 0.538 176.245 175.800 -0.156 0.000 1.097 50 F CA 0.092 57.969 58.000 -0.206 0.000 1.330 50 F CB 0.622 39.521 39.000 -0.168 0.000 1.067 50 F HN -0.142 nan 8.300 nan 0.000 0.565 51 K N 0.291 120.664 120.400 -0.045 0.000 2.699 51 K HA 0.343 4.664 4.320 0.001 0.000 0.210 51 K C 0.570 177.130 176.600 -0.066 0.000 1.076 51 K CA 0.124 56.391 56.287 -0.034 0.000 1.109 51 K CB 0.307 32.798 32.500 -0.016 0.000 0.862 51 K HN 0.304 nan 8.250 nan 0.000 0.470 52 L N -0.242 120.911 121.223 -0.116 0.000 2.906 52 L HA 0.244 4.585 4.340 0.001 0.000 0.255 52 L C 0.832 177.624 176.870 -0.129 0.000 1.166 52 L CA -0.175 54.580 54.840 -0.142 0.000 0.977 52 L CB 0.835 42.736 42.059 -0.264 0.000 1.313 52 L HN 0.457 nan 8.230 nan 0.000 0.549 53 G N 1.321 110.061 108.800 -0.100 0.000 2.225 53 G HA2 -0.283 3.678 3.960 0.001 0.000 0.267 53 G HA3 -0.283 3.678 3.960 0.001 0.000 0.267 53 G C 0.140 174.981 174.900 -0.099 0.000 1.024 53 G CA 0.090 45.139 45.100 -0.086 0.000 0.784 53 G HN 0.249 nan 8.290 nan 0.000 0.507 54 L N -0.120 121.028 121.223 -0.125 0.000 2.371 54 L HA 0.327 4.668 4.340 0.001 0.000 0.272 54 L C 1.245 178.048 176.870 -0.112 0.000 1.124 54 L CA -0.796 53.981 54.840 -0.105 0.000 0.816 54 L CB 0.680 42.669 42.059 -0.116 0.000 1.129 54 L HN 0.030 nan 8.230 nan 0.000 0.448 55 D N 1.861 122.204 120.400 -0.095 0.000 2.162 55 D HA -0.047 4.594 4.640 0.001 0.000 0.203 55 D C 0.101 176.102 176.300 -0.500 0.000 0.967 55 D CA 1.780 55.621 54.000 -0.264 0.000 0.840 55 D CB 0.266 40.962 40.800 -0.173 0.000 0.972 55 D HN 0.285 nan 8.370 nan 0.000 0.482 56 F N 0.662 120.608 119.950 -0.007 0.000 2.531 56 F HA 0.301 4.829 4.527 0.001 0.000 0.333 56 F C -2.324 173.472 175.800 -0.006 0.000 1.292 56 F CA -2.107 55.895 58.000 0.004 0.000 1.184 56 F CB 1.371 40.381 39.000 0.017 0.000 1.426 56 F HN -0.361 nan 8.300 nan 0.000 0.559 57 P HA -0.058 nan 4.420 nan 0.000 0.257 57 P C -0.224 177.167 177.300 0.152 0.000 1.162 57 P CA 0.816 63.894 63.100 -0.037 0.000 0.762 57 P CB 0.378 31.806 31.700 -0.455 0.000 0.753 58 N N 2.353 121.217 118.700 0.274 0.000 3.046 58 N HA 0.449 5.190 4.740 0.001 0.000 0.243 58 N C -1.897 173.638 175.510 0.041 0.000 1.452 58 N CA -0.518 52.664 53.050 0.221 0.000 0.882 58 N CB 1.101 39.677 38.487 0.148 0.000 1.425 58 N HN 0.069 nan 8.380 nan 0.000 0.517 59 L N 1.898 123.036 121.223 -0.141 0.000 2.385 59 L HA 0.589 4.930 4.340 0.001 0.000 0.273 59 L C -2.090 174.804 176.870 0.040 0.000 0.990 59 L CA -1.555 53.138 54.840 -0.246 0.000 0.821 59 L CB 2.415 44.031 42.059 -0.738 0.000 1.279 59 L HN 0.423 nan 8.230 nan 0.000 0.412 60 P HA 0.244 nan 4.420 nan 0.000 0.276 60 P C -1.718 175.527 177.300 -0.092 0.000 1.252 60 P CA -0.180 62.825 63.100 -0.158 0.000 0.802 60 P CB 0.872 32.350 31.700 -0.370 0.000 1.035 61 Y N -0.702 119.549 120.300 -0.083 0.000 2.581 61 Y HA 0.769 5.320 4.550 0.002 0.000 0.345 61 Y C -1.699 174.180 175.900 -0.036 0.000 1.036 61 Y CA -1.825 56.246 58.100 -0.048 0.000 1.042 61 Y CB 1.027 39.483 38.460 -0.007 0.000 1.289 61 Y HN 0.245 nan 8.280 nan 0.000 0.471 62 L N 3.334 124.672 121.223 0.191 0.000 2.385 62 L HA 0.698 5.039 4.340 0.001 0.000 0.273 62 L C -1.643 175.331 176.870 0.173 0.000 0.990 62 L CA -0.697 54.211 54.840 0.114 0.000 0.821 62 L CB 1.529 43.588 42.059 0.000 0.000 1.279 62 L HN 0.774 nan 8.230 nan 0.000 0.412 63 I N 4.015 124.708 120.570 0.207 0.000 2.389 63 I HA 0.352 4.523 4.170 0.001 0.000 0.288 63 I C -1.102 175.089 176.117 0.124 0.000 0.999 63 I CA -0.358 61.031 61.300 0.147 0.000 1.129 63 I CB 1.753 39.855 38.000 0.169 0.000 1.288 63 I HN 0.562 nan 8.210 nan 0.000 0.444 64 D N 5.633 126.099 120.400 0.110 0.000 2.400 64 D HA 0.436 5.077 4.640 0.001 0.000 0.272 64 D C 0.572 176.966 176.300 0.157 0.000 1.220 64 D CA 0.467 54.562 54.000 0.157 0.000 0.897 64 D CB 0.795 41.739 40.800 0.240 0.000 1.134 64 D HN 0.782 nan 8.370 nan 0.000 0.507 65 G N 2.509 111.373 108.800 0.105 0.000 2.629 65 G HA2 -0.384 3.577 3.960 0.001 0.000 0.313 65 G HA3 -0.384 3.577 3.960 0.001 0.000 0.313 65 G C 1.372 176.286 174.900 0.024 0.000 1.217 65 G CA 0.985 46.126 45.100 0.068 0.000 0.994 65 G HN 0.984 nan 8.290 nan 0.000 0.549 66 A N -0.385 122.417 122.820 -0.030 0.000 1.933 66 A HA 0.188 4.509 4.320 0.001 0.000 0.218 66 A C 1.242 178.702 177.584 -0.206 0.000 1.175 66 A CA 2.040 53.984 52.037 -0.155 0.000 0.628 66 A CB -0.544 18.296 19.000 -0.267 0.000 0.814 66 A HN 0.870 nan 8.150 nan 0.000 0.444 67 H N 0.304 119.362 119.070 -0.019 0.000 2.878 67 H HA 0.402 4.959 4.556 0.001 0.000 0.290 67 H C -0.523 174.736 175.328 -0.115 0.000 1.065 67 H CA 0.385 56.381 56.048 -0.088 0.000 1.477 67 H CB 0.459 30.134 29.762 -0.144 0.000 1.484 67 H HN 0.235 nan 8.280 nan 0.000 0.504 68 K N 4.269 124.661 120.400 -0.014 0.000 2.425 68 K HA 0.413 4.733 4.320 0.001 0.000 0.259 68 K C -0.813 175.766 176.600 -0.035 0.000 0.978 68 K CA -0.219 56.052 56.287 -0.027 0.000 0.883 68 K CB 1.455 33.929 32.500 -0.043 0.000 1.110 68 K HN 0.432 nan 8.250 nan 0.000 0.436 69 I N 1.942 122.486 120.570 -0.042 0.000 2.530 69 I HA 0.376 4.547 4.170 0.001 0.000 0.297 69 I C 0.354 176.496 176.117 0.042 0.000 1.011 69 I CA -0.479 60.790 61.300 -0.052 0.000 1.107 69 I CB 2.185 40.066 38.000 -0.199 0.000 1.285 69 I HN 0.651 nan 8.210 nan 0.000 0.436 70 T N 1.046 115.632 114.554 0.054 0.000 2.858 70 T HA 0.577 4.927 4.350 0.001 0.000 0.285 70 T C -1.054 173.660 174.700 0.023 0.000 1.052 70 T CA -0.744 61.401 62.100 0.075 0.000 1.009 70 T CB 1.749 70.694 68.868 0.128 0.000 1.241 70 T HN 0.465 nan 8.240 nan 0.000 0.542 71 Q N 0.437 120.244 119.800 0.012 0.000 2.476 71 Q HA -0.137 4.204 4.340 0.001 0.000 0.256 71 Q C 1.209 177.183 176.000 -0.044 0.000 1.269 71 Q CA 0.715 56.507 55.803 -0.019 0.000 0.627 71 Q CB -1.561 27.158 28.738 -0.032 0.000 0.751 71 Q HN 1.262 nan 8.270 nan 0.000 0.317 72 S N 1.616 117.281 115.700 -0.059 0.000 2.372 72 S HA -0.256 4.215 4.470 0.001 0.000 0.227 72 S C 1.237 175.794 174.600 -0.071 0.000 1.044 72 S CA 1.790 59.936 58.200 -0.090 0.000 1.050 72 S CB 0.037 63.167 63.200 -0.116 0.000 0.901 72 S HN 0.609 nan 8.310 nan 0.000 0.447 73 N N 2.447 121.125 118.700 -0.036 0.000 2.223 73 N HA 0.105 4.846 4.740 0.001 0.000 0.185 73 N C 1.979 177.435 175.510 -0.091 0.000 1.016 73 N CA 1.400 54.442 53.050 -0.013 0.000 0.863 73 N CB -1.044 37.474 38.487 0.052 0.000 0.983 73 N HN 0.664 nan 8.380 nan 0.000 0.429 74 A N 1.191 123.968 122.820 -0.071 0.000 1.877 74 A HA -0.063 4.258 4.320 0.001 0.000 0.216 74 A C 2.284 179.818 177.584 -0.085 0.000 1.186 74 A CA 0.900 52.893 52.037 -0.074 0.000 0.620 74 A CB -0.690 18.282 19.000 -0.047 0.000 0.822 74 A HN 0.219 nan 8.150 nan 0.000 0.443 75 I N -0.344 120.174 120.570 -0.086 0.000 2.151 75 I HA -0.307 3.864 4.170 0.001 0.000 0.243 75 I C 2.463 178.513 176.117 -0.111 0.000 1.080 75 I CA 1.291 62.547 61.300 -0.073 0.000 1.339 75 I CB -0.462 37.482 38.000 -0.093 0.000 1.039 75 I HN 0.301 nan 8.210 nan 0.000 0.409 76 L N -0.164 120.932 121.223 -0.211 0.000 1.989 76 L HA -0.302 4.039 4.340 0.001 0.000 0.211 76 L C 2.816 179.280 176.870 -0.676 0.000 1.071 76 L CA 1.495 56.105 54.840 -0.383 0.000 0.749 76 L CB -0.540 41.333 42.059 -0.310 0.000 0.890 76 L HN 0.473 nan 8.230 nan 0.000 0.431 77 c N -1.149 117.005 118.600 -0.745 0.000 2.435 77 c HA -0.210 4.361 4.570 0.001 0.000 0.279 77 c C 2.821 176.729 174.090 -0.303 0.000 1.321 77 c CA 0.345 56.258 56.329 -0.693 0.000 1.752 77 c CB -0.722 41.521 42.510 -0.445 0.000 1.959 77 c HN 0.600 nan 8.230 nan 0.000 0.500 78 Y N 1.545 121.674 120.300 -0.285 0.000 2.128 78 Y HA -0.137 4.414 4.550 0.001 0.000 0.284 78 Y C 2.007 177.801 175.900 -0.177 0.000 1.154 78 Y CA 2.156 60.136 58.100 -0.200 0.000 1.149 78 Y CB -0.479 37.882 38.460 -0.165 0.000 0.976 78 Y HN 0.342 nan 8.280 nan 0.000 0.505 79 I N 0.165 120.621 120.570 -0.190 0.000 2.163 79 I HA -0.299 3.872 4.170 0.001 0.000 0.240 79 I C 2.722 178.740 176.117 -0.164 0.000 1.081 79 I CA 1.243 62.414 61.300 -0.214 0.000 1.353 79 I CB -0.916 37.002 38.000 -0.137 0.000 1.054 79 I HN 0.317 nan 8.210 nan 0.000 0.407 80 A N 0.720 123.413 122.820 -0.212 0.000 1.986 80 A HA -0.247 4.074 4.320 0.001 0.000 0.220 80 A C 2.413 179.955 177.584 -0.069 0.000 1.171 80 A CA 1.684 53.650 52.037 -0.118 0.000 0.640 80 A CB -0.653 18.257 19.000 -0.150 0.000 0.811 80 A HN 0.337 nan 8.150 nan 0.000 0.451 81 R N -0.462 119.939 120.500 -0.164 0.000 2.075 81 R HA -0.080 4.261 4.340 0.001 0.000 0.232 81 R C 1.988 178.167 176.300 -0.201 0.000 1.126 81 R CA 1.471 57.477 56.100 -0.157 0.000 0.963 81 R CB -0.268 29.919 30.300 -0.188 0.000 0.858 81 R HN 0.511 nan 8.270 nan 0.000 0.435 82 K N -0.369 119.844 120.400 -0.313 0.000 2.362 82 K HA -0.144 4.177 4.320 0.001 0.000 0.202 82 K C 0.584 176.820 176.600 -0.607 0.000 1.045 82 K CA 1.018 57.026 56.287 -0.464 0.000 0.936 82 K CB -0.019 32.142 32.500 -0.565 0.000 0.747 82 K HN 0.457 nan 8.250 nan 0.000 0.467 83 H N -0.764 118.235 119.070 -0.119 0.000 2.777 83 H HA 0.147 4.704 4.556 0.002 0.000 0.244 83 H C -0.558 174.749 175.328 -0.035 0.000 1.185 83 H CA -0.342 55.663 56.048 -0.071 0.000 0.945 83 H CB 0.225 29.949 29.762 -0.064 0.000 1.994 83 H HN 0.166 nan 8.280 nan 0.000 0.638 84 N N 1.487 120.207 118.700 0.034 0.000 2.696 84 N HA -0.167 4.574 4.740 0.001 0.000 0.256 84 N C -0.212 175.341 175.510 0.071 0.000 1.031 84 N CA 0.328 53.402 53.050 0.039 0.000 0.730 84 N CB -0.873 37.634 38.487 0.033 0.000 0.894 84 N HN 0.443 nan 8.380 nan 0.000 0.544 85 L N -1.090 120.183 121.223 0.084 0.000 3.431 85 L HA 0.218 4.559 4.340 0.001 0.000 0.316 85 L C 0.969 177.970 176.870 0.218 0.000 1.305 85 L CA -0.277 54.635 54.840 0.120 0.000 0.995 85 L CB 0.749 42.872 42.059 0.107 0.000 1.411 85 L HN 0.228 nan 8.230 nan 0.000 0.610 86 c N 0.883 119.592 118.600 0.182 0.000 3.038 86 c HA 0.613 5.183 4.570 0.001 0.000 0.279 86 c C 1.242 175.444 174.090 0.186 0.000 1.276 86 c CA 0.378 56.869 56.329 0.271 0.000 1.697 86 c CB -0.766 41.833 42.510 0.149 0.000 2.032 86 c HN 0.760 nan 8.230 nan 0.000 0.636 87 G N 1.394 110.268 108.800 0.123 0.000 3.067 87 G HA2 -0.072 3.889 3.960 0.001 0.000 0.686 87 G HA3 -0.072 3.889 3.960 0.001 0.000 0.686 87 G C 0.049 174.990 174.900 0.068 0.000 1.119 87 G CA -0.263 44.890 45.100 0.088 0.000 0.790 87 G HN 0.297 nan 8.290 nan 0.000 0.605 88 E N 0.552 120.786 120.200 0.057 0.000 2.022 88 E HA 0.032 4.383 4.350 0.001 0.000 0.193 88 E C 2.108 178.733 176.600 0.041 0.000 0.969 88 E CA 1.230 57.657 56.400 0.045 0.000 0.834 88 E CB -0.735 28.990 29.700 0.042 0.000 0.798 88 E HN 1.034 nan 8.360 nan 0.000 0.467 89 T N -0.178 114.401 114.554 0.041 0.000 2.698 89 T HA 0.003 4.354 4.350 0.001 0.000 0.295 89 T C 1.236 175.959 174.700 0.038 0.000 1.007 89 T CA 0.172 62.293 62.100 0.036 0.000 0.980 89 T CB 1.319 70.207 68.868 0.033 0.000 1.036 89 T HN 0.015 nan 8.240 nan 0.000 0.526 90 E N -0.049 120.171 120.200 0.034 0.000 2.047 90 E HA -0.103 4.248 4.350 0.001 0.000 0.191 90 E C 2.130 178.755 176.600 0.041 0.000 0.987 90 E CA 1.328 57.749 56.400 0.036 0.000 0.799 90 E CB -0.439 29.278 29.700 0.030 0.000 0.752 90 E HN 0.671 nan 8.360 nan 0.000 0.449 91 E N 0.751 120.975 120.200 0.038 0.000 2.097 91 E HA -0.223 4.128 4.350 0.001 0.000 0.196 91 E C 1.990 178.622 176.600 0.053 0.000 1.000 91 E CA 1.330 57.755 56.400 0.043 0.000 0.804 91 E CB -0.134 29.586 29.700 0.032 0.000 0.740 91 E HN 0.483 nan 8.360 nan 0.000 0.454 92 E N 0.337 120.567 120.200 0.050 0.000 2.085 92 E HA -0.191 4.160 4.350 0.001 0.000 0.194 92 E C 2.173 178.813 176.600 0.068 0.000 0.994 92 E CA 1.059 57.494 56.400 0.059 0.000 0.801 92 E CB -0.070 29.664 29.700 0.057 0.000 0.743 92 E HN 0.146 nan 8.360 nan 0.000 0.453 93 K N 0.569 121.007 120.400 0.065 0.000 2.057 93 K HA -0.123 4.198 4.320 0.001 0.000 0.207 93 K C 2.169 178.811 176.600 0.071 0.000 1.049 93 K CA 1.041 57.370 56.287 0.070 0.000 0.931 93 K CB -0.105 32.433 32.500 0.063 0.000 0.714 93 K HN 0.101 nan 8.250 nan 0.000 0.440 94 I N 0.809 121.420 120.570 0.068 0.000 2.127 94 I HA -0.347 3.824 4.170 0.001 0.000 0.241 94 I C 2.359 178.533 176.117 0.096 0.000 1.075 94 I CA 1.475 62.817 61.300 0.070 0.000 1.334 94 I CB -0.328 37.713 38.000 0.069 0.000 1.040 94 I HN 0.171 nan 8.210 nan 0.000 0.405 95 R N 0.229 120.813 120.500 0.141 0.000 2.091 95 R HA -0.145 4.196 4.340 0.001 0.000 0.238 95 R C 2.300 178.696 176.300 0.160 0.000 1.136 95 R CA 1.392 57.639 56.100 0.245 0.000 0.959 95 R CB -0.671 29.773 30.300 0.240 0.000 0.856 95 R HN 0.225 nan 8.270 nan 0.000 0.437 96 V N 1.764 121.726 119.914 0.080 0.000 2.255 96 V HA -0.275 3.846 4.120 0.001 0.000 0.247 96 V C 1.659 177.754 176.094 0.002 0.000 1.051 96 V CA 2.089 64.382 62.300 -0.012 0.000 1.018 96 V CB -0.468 31.350 31.823 -0.008 0.000 0.641 96 V HN 0.285 nan 8.190 nan 0.000 0.445 97 D N -0.153 120.276 120.400 0.048 0.000 2.123 97 D HA -0.147 4.494 4.640 0.001 0.000 0.196 97 D C 2.046 178.355 176.300 0.015 0.000 0.992 97 D CA 1.444 55.474 54.000 0.049 0.000 0.833 97 D CB -0.241 40.588 40.800 0.048 0.000 0.954 97 D HN 0.411 nan 8.370 nan 0.000 0.455 98 I N 0.480 121.049 120.570 -0.002 0.000 2.113 98 I HA -0.251 3.920 4.170 0.001 0.000 0.238 98 I C 2.522 178.588 176.117 -0.085 0.000 1.070 98 I CA 0.805 62.067 61.300 -0.063 0.000 1.332 98 I CB -0.279 37.651 38.000 -0.118 0.000 1.044 98 I HN -0.018 nan 8.210 nan 0.000 0.402 99 L N 0.426 121.611 121.223 -0.063 0.000 2.079 99 L HA -0.255 4.085 4.340 0.001 0.000 0.210 99 L C 2.619 179.459 176.870 -0.049 0.000 1.081 99 L CA 1.445 56.247 54.840 -0.064 0.000 0.752 99 L CB -0.595 41.457 42.059 -0.013 0.000 0.896 99 L HN 0.372 nan 8.230 nan 0.000 0.433 100 E N 0.325 120.501 120.200 -0.040 0.000 2.085 100 E HA -0.242 4.109 4.350 0.001 0.000 0.194 100 E C 1.783 178.404 176.600 0.035 0.000 0.994 100 E CA 1.527 57.940 56.400 0.021 0.000 0.801 100 E CB 0.129 29.891 29.700 0.103 0.000 0.743 100 E HN 0.531 nan 8.360 nan 0.000 0.453 101 N N -0.176 118.531 118.700 0.011 0.000 2.368 101 N HA -0.112 4.629 4.740 0.001 0.000 0.176 101 N C 1.831 177.338 175.510 -0.006 0.000 1.021 101 N CA 0.570 53.623 53.050 0.006 0.000 0.888 101 N CB -0.124 38.360 38.487 -0.005 0.000 0.995 101 N HN 0.132 nan 8.380 nan 0.000 0.437 102 Q N 1.438 121.216 119.800 -0.038 0.000 2.050 102 Q HA -0.109 4.232 4.340 0.001 0.000 0.202 102 Q C 2.023 178.048 176.000 0.040 0.000 0.980 102 Q CA 2.286 58.056 55.803 -0.054 0.000 0.840 102 Q CB -0.761 27.876 28.738 -0.168 0.000 0.898 102 Q HN 0.490 nan 8.270 nan 0.000 0.424 103 T N -1.837 112.759 114.554 0.071 0.000 2.746 103 T HA -0.193 4.158 4.350 0.001 0.000 0.267 103 T C 1.885 176.661 174.700 0.126 0.000 1.039 103 T CA 1.485 63.657 62.100 0.120 0.000 1.142 103 T CB -0.425 68.478 68.868 0.059 0.000 0.866 103 T HN 0.334 nan 8.240 nan 0.000 0.444 104 M N 1.227 120.877 119.600 0.083 0.000 2.149 104 M HA -0.128 4.353 4.480 0.001 0.000 0.261 104 M C 1.551 177.926 176.300 0.125 0.000 1.064 104 M CA 1.938 57.289 55.300 0.085 0.000 1.102 104 M CB -0.303 32.322 32.600 0.042 0.000 1.369 104 M HN 0.146 nan 8.290 nan 0.000 0.408 105 D N 0.058 120.512 120.400 0.091 0.000 2.084 105 D HA -0.126 4.514 4.640 0.001 0.000 0.196 105 D C 1.503 177.874 176.300 0.120 0.000 0.985 105 D CA 1.570 55.619 54.000 0.081 0.000 0.826 105 D CB -0.631 40.189 40.800 0.033 0.000 0.978 105 D HN 0.511 nan 8.370 nan 0.000 0.456 106 N N -0.870 117.913 118.700 0.139 0.000 2.205 106 N HA -0.186 4.555 4.740 0.001 0.000 0.186 106 N C 1.688 177.329 175.510 0.217 0.000 1.015 106 N CA 0.815 53.969 53.050 0.174 0.000 0.862 106 N CB -0.063 38.552 38.487 0.213 0.000 0.986 106 N HN 0.308 nan 8.380 nan 0.000 0.429 107 H N 0.418 119.566 119.070 0.129 0.000 2.276 107 H HA 0.001 4.558 4.556 0.002 0.000 0.301 107 H C 1.941 177.346 175.328 0.129 0.000 1.073 107 H CA 1.496 57.624 56.048 0.134 0.000 1.311 107 H CB 0.130 29.965 29.762 0.122 0.000 1.379 107 H HN 0.020 nan 8.280 nan 0.000 0.494 108 M N 0.749 120.524 119.600 0.292 0.000 2.149 108 M HA -0.191 4.290 4.480 0.001 0.000 0.261 108 M C 2.203 178.541 176.300 0.063 0.000 1.064 108 M CA 1.491 56.894 55.300 0.172 0.000 1.102 108 M CB -1.031 31.645 32.600 0.127 0.000 1.369 108 M HN 0.484 nan 8.290 nan 0.000 0.408 109 Q N -0.373 119.486 119.800 0.097 0.000 2.030 109 Q HA -0.215 4.126 4.340 0.001 0.000 0.204 109 Q C 2.091 178.140 176.000 0.082 0.000 0.986 109 Q CA 1.501 57.379 55.803 0.125 0.000 0.843 109 Q CB -0.482 28.373 28.738 0.194 0.000 0.904 109 Q HN 0.361 nan 8.270 nan 0.000 0.420 110 L N 0.365 121.616 121.223 0.046 0.000 2.012 110 L HA -0.086 4.255 4.340 0.001 0.000 0.210 110 L C 2.094 178.760 176.870 -0.339 0.000 1.073 110 L CA 2.426 57.121 54.840 -0.241 0.000 0.748 110 L CB -1.108 40.828 42.059 -0.206 0.000 0.891 110 L HN 0.223 nan 8.230 nan 0.000 0.431 111 G N -1.189 107.430 108.800 -0.302 0.000 2.471 111 G HA2 -0.233 3.728 3.960 0.001 0.000 0.219 111 G HA3 -0.233 3.728 3.960 0.001 0.000 0.219 111 G C 1.523 176.306 174.900 -0.195 0.000 1.125 111 G CA 0.862 45.672 45.100 -0.482 0.000 0.775 111 G HN 0.416 nan 8.290 nan 0.000 0.548 112 M N 0.197 119.723 119.600 -0.123 0.000 2.156 112 M HA 0.086 4.567 4.480 0.001 0.000 0.264 112 M C 2.562 178.843 176.300 -0.033 0.000 1.067 112 M CA 1.197 56.463 55.300 -0.057 0.000 1.131 112 M CB -0.211 32.373 32.600 -0.026 0.000 1.368 112 M HN 0.482 nan 8.290 nan 0.000 0.416 113 I N -2.804 117.713 120.570 -0.087 0.000 2.480 113 I HA -0.130 4.041 4.170 0.001 0.000 0.251 113 I C 2.044 178.258 176.117 0.162 0.000 1.124 113 I CA 1.014 62.309 61.300 -0.009 0.000 1.444 113 I CB -0.657 37.254 38.000 -0.148 0.000 1.098 113 I HN 0.127 nan 8.210 nan 0.000 0.428 114 C N 0.558 119.854 119.300 -0.007 0.000 2.430 114 C HA -0.054 4.407 4.460 0.001 0.000 0.288 114 C C 2.163 176.976 174.990 -0.296 0.000 1.448 114 C CA 0.664 59.607 59.018 -0.124 0.000 1.784 114 C CB -1.776 25.844 27.740 -0.200 0.000 1.776 114 C HN 0.606 nan 8.230 nan 0.000 0.547 115 Y N -0.542 119.626 120.300 -0.220 0.000 2.444 115 Y HA 0.238 4.789 4.550 0.002 0.000 0.249 115 Y C 1.063 176.914 175.900 -0.082 0.000 1.134 115 Y CA -0.012 57.977 58.100 -0.184 0.000 1.261 115 Y CB -0.114 38.210 38.460 -0.228 0.000 1.143 115 Y HN 0.163 nan 8.280 nan 0.000 0.523 116 N N 1.432 120.198 118.700 0.111 0.000 2.422 116 N HA 0.101 4.842 4.740 0.001 0.000 0.264 116 N C -2.072 173.513 175.510 0.124 0.000 1.063 116 N CA -2.202 50.909 53.050 0.103 0.000 0.959 116 N CB 1.487 40.027 38.487 0.088 0.000 1.087 116 N HN -0.094 nan 8.380 nan 0.000 0.483 117 P HA -0.163 nan 4.420 nan 0.000 0.217 117 P C 0.468 177.839 177.300 0.118 0.000 1.151 117 P CA 1.251 64.407 63.100 0.093 0.000 0.849 117 P CB 0.332 32.074 31.700 0.069 0.000 0.787 118 E N -2.042 118.218 120.200 0.101 0.000 2.533 118 E HA -0.100 4.251 4.350 0.001 0.000 0.201 118 E C 1.291 177.952 176.600 0.102 0.000 1.097 118 E CA -0.078 56.371 56.400 0.081 0.000 0.887 118 E CB -1.335 28.392 29.700 0.044 0.000 0.855 118 E HN 0.143 nan 8.360 nan 0.000 0.540 119 F N 1.271 121.226 119.950 0.008 0.000 2.106 119 F HA -0.344 4.184 4.527 0.001 0.000 0.299 119 F C 1.865 177.671 175.800 0.011 0.000 1.082 119 F CA 1.831 59.833 58.000 0.003 0.000 1.244 119 F CB 0.168 39.182 39.000 0.024 0.000 0.997 119 F HN 0.100 nan 8.300 nan 0.000 0.486 120 E N 0.420 120.636 120.200 0.027 0.000 2.150 120 E HA -0.151 4.200 4.350 0.001 0.000 0.193 120 E C 2.112 178.627 176.600 -0.141 0.000 0.985 120 E CA 1.095 57.444 56.400 -0.086 0.000 0.814 120 E CB -0.191 29.551 29.700 0.071 0.000 0.752 120 E HN 0.522 nan 8.360 nan 0.000 0.466 121 K N 0.127 120.478 120.400 -0.083 0.000 2.186 121 K HA -0.010 4.311 4.320 0.001 0.000 0.202 121 K C 2.029 178.577 176.600 -0.087 0.000 1.052 121 K CA 0.261 56.510 56.287 -0.064 0.000 0.965 121 K CB -0.072 32.413 32.500 -0.025 0.000 0.746 121 K HN 0.073 nan 8.250 nan 0.000 0.457 122 L N 1.938 123.089 121.223 -0.121 0.000 2.217 122 L HA -0.013 4.328 4.340 0.001 0.000 0.211 122 L C 2.420 179.209 176.870 -0.135 0.000 1.107 122 L CA 1.402 56.179 54.840 -0.105 0.000 0.783 122 L CB -0.876 41.127 42.059 -0.094 0.000 0.919 122 L HN 0.152 nan 8.230 nan 0.000 0.442 123 K N 0.009 120.236 120.400 -0.289 0.000 2.032 123 K HA -0.176 4.145 4.320 0.001 0.000 0.209 123 K C -0.472 176.090 176.600 -0.063 0.000 1.048 123 K CA 1.562 57.679 56.287 -0.283 0.000 0.927 123 K CB -0.800 31.387 32.500 -0.521 0.000 0.712 123 K HN 0.202 nan 8.250 nan 0.000 0.441 124 P HA -0.192 nan 4.420 nan 0.000 0.215 124 P C 0.715 178.023 177.300 0.013 0.000 1.157 124 P CA 1.461 64.549 63.100 -0.019 0.000 0.868 124 P CB 0.032 31.714 31.700 -0.029 0.000 0.788 125 K N -1.039 119.370 120.400 0.014 0.000 2.026 125 K HA -0.194 4.127 4.320 0.001 0.000 0.208 125 K C 2.245 178.873 176.600 0.048 0.000 1.048 125 K CA 1.339 57.639 56.287 0.021 0.000 0.929 125 K CB -1.356 31.154 32.500 0.016 0.000 0.713 125 K HN 0.001 nan 8.250 nan 0.000 0.439 126 Y N 0.715 120.986 120.300 -0.047 0.000 2.207 126 Y HA -0.158 4.393 4.550 0.001 0.000 0.287 126 Y C 1.560 177.457 175.900 -0.006 0.000 1.156 126 Y CA 1.726 59.804 58.100 -0.037 0.000 1.182 126 Y CB 0.034 38.460 38.460 -0.057 0.000 0.979 126 Y HN 0.037 nan 8.280 nan 0.000 0.521 127 L N -0.322 121.007 121.223 0.176 0.000 2.156 127 L HA -0.166 4.175 4.340 0.001 0.000 0.208 127 L C 2.368 179.245 176.870 0.012 0.000 1.095 127 L CA 1.227 56.136 54.840 0.115 0.000 0.770 127 L CB -0.462 41.671 42.059 0.123 0.000 0.914 127 L HN 0.264 nan 8.230 nan 0.000 0.439 128 E N 0.271 120.468 120.200 -0.005 0.000 2.085 128 E HA -0.250 4.101 4.350 0.001 0.000 0.194 128 E C 1.784 178.352 176.600 -0.053 0.000 0.994 128 E CA 1.456 57.842 56.400 -0.023 0.000 0.801 128 E CB 0.113 29.801 29.700 -0.021 0.000 0.743 128 E HN 0.544 nan 8.360 nan 0.000 0.453 129 E N -0.065 120.072 120.200 -0.105 0.000 2.447 129 E HA -0.073 4.278 4.350 0.001 0.000 0.195 129 E C 1.847 178.336 176.600 -0.185 0.000 1.028 129 E CA -0.173 56.142 56.400 -0.141 0.000 0.876 129 E CB 0.198 29.796 29.700 -0.170 0.000 0.885 129 E HN 0.091 nan 8.360 nan 0.000 0.500 130 L N 2.078 123.169 121.223 -0.221 0.000 2.012 130 L HA -0.102 4.239 4.340 0.001 0.000 0.210 130 L C -0.991 175.822 176.870 -0.096 0.000 1.073 130 L CA 2.076 56.769 54.840 -0.245 0.000 0.748 130 L CB -1.012 40.928 42.059 -0.198 0.000 0.891 130 L HN -0.023 nan 8.230 nan 0.000 0.431 131 P HA -0.220 nan 4.420 nan 0.000 0.217 131 P C 1.430 178.818 177.300 0.147 0.000 1.151 131 P CA 1.558 64.734 63.100 0.127 0.000 0.849 131 P CB 0.067 31.807 31.700 0.067 0.000 0.787 132 E N 0.384 120.603 120.200 0.031 0.000 2.031 132 E HA -0.183 4.168 4.350 0.001 0.000 0.193 132 E C 1.829 178.414 176.600 -0.026 0.000 0.994 132 E CA 1.670 58.075 56.400 0.008 0.000 0.800 132 E CB -0.692 28.986 29.700 -0.036 0.000 0.752 132 E HN 0.083 nan 8.360 nan 0.000 0.447 133 K N -0.306 120.048 120.400 -0.078 0.000 2.044 133 K HA -0.153 4.168 4.320 0.001 0.000 0.210 133 K C 1.960 178.545 176.600 -0.025 0.000 1.049 133 K CA 1.410 57.647 56.287 -0.083 0.000 0.927 133 K CB -0.233 32.192 32.500 -0.125 0.000 0.713 133 K HN 0.141 nan 8.250 nan 0.000 0.443 134 L N 1.532 122.701 121.223 -0.090 0.000 2.141 134 L HA -0.110 4.231 4.340 0.001 0.000 0.209 134 L C 2.180 178.710 176.870 -0.566 0.000 1.094 134 L CA 1.593 56.245 54.840 -0.312 0.000 0.763 134 L CB -0.937 40.837 42.059 -0.474 0.000 0.908 134 L HN 0.175 nan 8.230 nan 0.000 0.437 135 K N -0.061 120.227 120.400 -0.187 0.000 2.057 135 K HA -0.157 4.164 4.320 0.001 0.000 0.207 135 K C 2.170 178.752 176.600 -0.030 0.000 1.049 135 K CA 1.073 57.391 56.287 0.052 0.000 0.931 135 K CB -0.035 32.613 32.500 0.246 0.000 0.714 135 K HN 0.232 nan 8.250 nan 0.000 0.440 136 L N -0.166 121.008 121.223 -0.082 0.000 2.042 136 L HA -0.243 4.098 4.340 0.001 0.000 0.210 136 L C 2.341 179.138 176.870 -0.122 0.000 1.076 136 L CA 1.505 56.258 54.840 -0.144 0.000 0.749 136 L CB -0.689 41.203 42.059 -0.279 0.000 0.893 136 L HN 0.220 nan 8.230 nan 0.000 0.432 137 Y N -0.539 119.714 120.300 -0.078 0.000 2.114 137 Y HA -0.269 4.282 4.550 0.002 0.000 0.284 137 Y C 3.119 179.076 175.900 0.095 0.000 1.143 137 Y CA 1.781 59.908 58.100 0.045 0.000 1.135 137 Y CB -0.793 37.616 38.460 -0.084 0.000 0.980 137 Y HN 0.089 nan 8.280 nan 0.000 0.499 138 S N -0.019 115.708 115.700 0.045 0.000 2.369 138 S HA -0.287 4.184 4.470 0.001 0.000 0.225 138 S C 1.941 176.585 174.600 0.074 0.000 1.043 138 S CA 2.038 60.256 58.200 0.030 0.000 1.074 138 S CB -0.370 62.863 63.200 0.054 0.000 0.962 138 S HN 0.553 nan 8.310 nan 0.000 0.433 139 E N -0.646 119.609 120.200 0.092 0.000 2.118 139 E HA -0.144 4.207 4.350 0.001 0.000 0.195 139 E C 1.816 178.483 176.600 0.111 0.000 0.992 139 E CA 1.262 57.714 56.400 0.086 0.000 0.804 139 E CB -0.271 29.478 29.700 0.082 0.000 0.741 139 E HN 0.605 nan 8.360 nan 0.000 0.458 140 F N 1.282 121.225 119.950 -0.011 0.000 2.146 140 F HA -0.139 4.389 4.527 0.001 0.000 0.298 140 F C 2.028 177.815 175.800 -0.021 0.000 1.096 140 F CA 0.826 58.829 58.000 0.005 0.000 1.275 140 F CB -0.225 38.792 39.000 0.027 0.000 1.008 140 F HN -0.009 nan 8.300 nan 0.000 0.480 141 L N 0.131 121.276 121.223 -0.129 0.000 2.027 141 L HA 0.148 4.489 4.340 0.001 0.000 0.206 141 L C 1.928 178.582 176.870 -0.359 0.000 1.074 141 L CA 1.759 56.273 54.840 -0.545 0.000 0.745 141 L CB -1.246 40.330 42.059 -0.805 0.000 0.898 141 L HN 0.443 nan 8.230 nan 0.000 0.433 142 G N -0.024 108.662 108.800 -0.190 0.000 2.602 142 G HA2 -0.469 3.492 3.960 0.001 0.000 0.310 142 G HA3 -0.469 3.492 3.960 0.001 0.000 0.310 142 G C 0.849 175.665 174.900 -0.140 0.000 1.183 142 G CA 0.700 45.724 45.100 -0.127 0.000 0.979 142 G HN 0.510 nan 8.290 nan 0.000 0.545 143 K N 0.899 121.217 120.400 -0.137 0.000 2.358 143 K HA 0.303 4.623 4.320 0.001 0.000 0.200 143 K C 1.084 177.592 176.600 -0.154 0.000 1.030 143 K CA -0.236 55.978 56.287 -0.121 0.000 1.097 143 K CB 0.570 33.020 32.500 -0.083 0.000 0.862 143 K HN 0.433 nan 8.250 nan 0.000 0.534 144 R N 2.265 122.645 120.500 -0.200 0.000 2.643 144 R HA 0.039 4.380 4.340 0.001 0.000 0.270 144 R C -1.584 174.545 176.300 -0.286 0.000 1.061 144 R CA -1.241 54.733 56.100 -0.211 0.000 1.107 144 R CB 0.015 30.182 30.300 -0.222 0.000 0.999 144 R HN -0.045 nan 8.270 nan 0.000 0.460 145 P HA -0.100 nan 4.420 nan 0.000 0.221 145 P C -0.614 176.124 177.300 -0.937 0.000 1.150 145 P CA 1.212 63.931 63.100 -0.635 0.000 0.800 145 P CB 0.296 31.627 31.700 -0.614 0.000 0.787 146 W N -2.920 118.367 121.300 -0.023 0.000 3.032 146 W HA 0.417 5.078 4.660 0.001 0.000 0.341 146 W C 0.844 177.281 176.519 -0.136 0.000 1.202 146 W CA -0.893 56.480 57.345 0.047 0.000 1.132 146 W CB 0.072 29.614 29.460 0.136 0.000 1.465 146 W HN -0.360 nan 8.180 nan 0.000 0.576 147 F N 0.900 120.988 119.950 0.229 0.000 2.325 147 F HA -0.055 4.473 4.527 0.001 0.000 0.299 147 F C 2.204 177.978 175.800 -0.043 0.000 1.090 147 F CA 1.768 59.763 58.000 -0.008 0.000 1.392 147 F CB -0.621 38.381 39.000 0.005 0.000 1.053 147 F HN 0.497 nan 8.300 nan 0.000 0.521 148 A N -0.470 122.478 122.820 0.213 0.000 1.968 148 A HA 0.411 4.732 4.320 0.001 0.000 0.217 148 A C 1.717 179.337 177.584 0.060 0.000 1.169 148 A CA 1.590 53.695 52.037 0.114 0.000 0.638 148 A CB -0.830 18.237 19.000 0.112 0.000 0.812 148 A HN 0.476 nan 8.150 nan 0.000 0.446 149 G N -1.330 107.523 108.800 0.088 0.000 2.374 149 G HA2 -0.059 3.901 3.960 0.001 0.000 0.067 149 G HA3 -0.059 3.901 3.960 0.001 0.000 0.067 149 G C 0.196 175.177 174.900 0.135 0.000 1.023 149 G CA 0.159 45.292 45.100 0.054 0.000 1.131 149 G HN 0.209 nan 8.290 nan 0.000 0.436 150 N N 0.405 119.190 118.700 0.143 0.000 2.405 150 N HA 0.171 4.912 4.740 0.001 0.000 0.175 150 N C 0.216 175.927 175.510 0.335 0.000 1.051 150 N CA 0.317 53.487 53.050 0.199 0.000 0.899 150 N CB 0.270 38.825 38.487 0.113 0.000 1.000 150 N HN 0.016 nan 8.380 nan 0.000 0.451 151 K N 1.438 121.980 120.400 0.237 0.000 2.156 151 K HA 0.228 4.549 4.320 0.001 0.000 0.271 151 K C -0.320 176.270 176.600 -0.016 0.000 0.995 151 K CA -0.694 55.676 56.287 0.137 0.000 0.890 151 K CB 2.133 34.677 32.500 0.074 0.000 1.073 151 K HN 0.052 nan 8.250 nan 0.000 0.454 152 I N 1.878 122.156 120.570 -0.487 0.000 2.752 152 I HA -0.051 4.120 4.170 0.001 0.000 0.287 152 I C 0.203 176.169 176.117 -0.251 0.000 1.188 152 I CA 0.821 61.609 61.300 -0.853 0.000 1.427 152 I CB 0.567 37.797 38.000 -1.284 0.000 1.365 152 I HN 0.781 nan 8.210 nan 0.000 0.585 153 T N 2.792 117.287 114.554 -0.098 0.000 2.778 153 T HA 0.301 4.652 4.350 0.001 0.000 0.293 153 T C 0.444 175.217 174.700 0.122 0.000 1.144 153 T CA -0.205 61.915 62.100 0.034 0.000 1.010 153 T CB 0.732 69.618 68.868 0.029 0.000 1.325 153 T HN 0.588 nan 8.240 nan 0.000 0.515 154 F N 1.150 121.120 119.950 0.033 0.000 2.365 154 F HA 0.068 4.596 4.527 0.001 0.000 0.300 154 F C 1.854 177.747 175.800 0.155 0.000 1.090 154 F CA 0.930 58.925 58.000 -0.008 0.000 1.408 154 F CB -1.170 37.751 39.000 -0.131 0.000 1.060 154 F HN 0.348 nan 8.300 nan 0.000 0.534 155 V N -1.714 117.835 119.914 -0.609 0.000 2.809 155 V HA -0.172 3.948 4.120 0.001 0.000 0.256 155 V C 1.863 177.940 176.094 -0.027 0.000 1.080 155 V CA 1.762 63.818 62.300 -0.407 0.000 1.102 155 V CB -0.953 30.621 31.823 -0.415 0.000 0.705 155 V HN 0.266 nan 8.190 nan 0.000 0.475 156 D N 0.733 121.235 120.400 0.170 0.000 2.149 156 D HA -0.147 4.494 4.640 0.001 0.000 0.198 156 D C 1.933 178.315 176.300 0.137 0.000 0.990 156 D CA 1.619 55.820 54.000 0.334 0.000 0.839 156 D CB -0.216 40.852 40.800 0.445 0.000 0.948 156 D HN 0.547 nan 8.370 nan 0.000 0.460 157 F N 0.889 120.835 119.950 -0.008 0.000 2.146 157 F HA -0.050 4.478 4.527 0.002 0.000 0.298 157 F C 2.509 178.317 175.800 0.014 0.000 1.096 157 F CA 0.471 58.444 58.000 -0.045 0.000 1.275 157 F CB -0.721 38.335 39.000 0.094 0.000 1.008 157 F HN -0.090 nan 8.300 nan 0.000 0.480 158 L N -0.802 120.544 121.223 0.205 0.000 2.027 158 L HA -0.194 4.147 4.340 0.001 0.000 0.206 158 L C 2.393 179.259 176.870 -0.008 0.000 1.074 158 L CA 0.796 55.696 54.840 0.099 0.000 0.745 158 L CB -0.774 41.320 42.059 0.059 0.000 0.898 158 L HN -0.050 nan 8.230 nan 0.000 0.433 159 V N -0.786 119.056 119.914 -0.121 0.000 2.295 159 V HA -0.358 3.763 4.120 0.001 0.000 0.246 159 V C 2.220 178.212 176.094 -0.170 0.000 1.049 159 V CA 2.079 64.174 62.300 -0.342 0.000 1.024 159 V CB -0.795 30.519 31.823 -0.848 0.000 0.648 159 V HN 0.450 nan 8.190 nan 0.000 0.447 160 Y N 1.716 121.972 120.300 -0.073 0.000 2.114 160 Y HA -0.339 4.212 4.550 0.001 0.000 0.282 160 Y C 2.387 178.268 175.900 -0.033 0.000 1.165 160 Y CA 2.388 60.468 58.100 -0.032 0.000 1.148 160 Y CB -0.444 37.606 38.460 -0.683 0.000 0.972 160 Y HN 0.424 nan 8.280 nan 0.000 0.504 161 D N -0.414 119.945 120.400 -0.069 0.000 2.123 161 D HA -0.199 4.442 4.640 0.001 0.000 0.196 161 D C 2.171 178.396 176.300 -0.126 0.000 0.992 161 D CA 1.688 55.656 54.000 -0.053 0.000 0.833 161 D CB -0.409 40.511 40.800 0.199 0.000 0.954 161 D HN 0.293 nan 8.370 nan 0.000 0.455 162 V N 0.166 120.026 119.914 -0.090 0.000 2.343 162 V HA -0.198 3.923 4.120 0.001 0.000 0.247 162 V C 2.550 178.605 176.094 -0.066 0.000 1.051 162 V CA 1.336 63.597 62.300 -0.065 0.000 1.036 162 V CB -0.366 31.405 31.823 -0.086 0.000 0.654 162 V HN 0.318 nan 8.190 nan 0.000 0.451 163 L N -0.276 120.843 121.223 -0.173 0.000 1.994 163 L HA -0.189 4.152 4.340 0.001 0.000 0.208 163 L C 2.420 179.248 176.870 -0.070 0.000 1.071 163 L CA 2.118 56.898 54.840 -0.100 0.000 0.745 163 L CB -0.838 41.167 42.059 -0.089 0.000 0.892 163 L HN 0.382 nan 8.230 nan 0.000 0.431 164 D N 0.529 120.770 120.400 -0.264 0.000 2.126 164 D HA -0.232 4.409 4.640 0.001 0.000 0.190 164 D C 2.316 178.566 176.300 -0.084 0.000 1.001 164 D CA 1.479 55.337 54.000 -0.238 0.000 0.841 164 D CB -0.125 40.352 40.800 -0.537 0.000 0.949 164 D HN 0.169 nan 8.370 nan 0.000 0.446 165 L N -0.800 120.346 121.223 -0.129 0.000 2.051 165 L HA -0.255 4.086 4.340 0.001 0.000 0.214 165 L C 2.381 179.207 176.870 -0.073 0.000 1.076 165 L CA 1.760 56.524 54.840 -0.127 0.000 0.758 165 L CB -0.556 41.355 42.059 -0.247 0.000 0.890 165 L HN 0.315 nan 8.230 nan 0.000 0.433 166 H N -1.092 118.008 119.070 0.049 0.000 2.372 166 H HA -0.084 4.472 4.556 0.001 0.000 0.301 166 H C 2.301 177.739 175.328 0.182 0.000 1.065 166 H CA 1.116 57.238 56.048 0.123 0.000 1.364 166 H CB 0.018 29.818 29.762 0.063 0.000 1.406 166 H HN 0.225 nan 8.280 nan 0.000 0.521 167 R N 1.263 121.902 120.500 0.232 0.000 2.170 167 R HA -0.143 4.198 4.340 0.001 0.000 0.242 167 R C 1.412 177.829 176.300 0.195 0.000 1.145 167 R CA 1.883 58.096 56.100 0.189 0.000 0.984 167 R CB -0.559 29.825 30.300 0.140 0.000 0.869 167 R HN 0.369 nan 8.270 nan 0.000 0.455 168 I N -0.175 120.525 120.570 0.216 0.000 2.584 168 I HA -0.105 4.066 4.170 0.001 0.000 0.255 168 I C 2.033 178.374 176.117 0.375 0.000 1.145 168 I CA 0.650 62.101 61.300 0.252 0.000 1.462 168 I CB -0.150 37.993 38.000 0.239 0.000 1.102 168 I HN 0.077 nan 8.210 nan 0.000 0.433 169 F N 1.556 121.628 119.950 0.202 0.000 2.234 169 F HA -0.059 4.470 4.527 0.003 0.000 0.296 169 F C 1.282 177.139 175.800 0.096 0.000 1.089 169 F CA 0.876 58.925 58.000 0.082 0.000 1.343 169 F CB 0.455 39.353 39.000 -0.171 0.000 1.040 169 F HN -0.045 nan 8.300 nan 0.000 0.498 170 E N -0.048 120.304 120.200 0.254 0.000 3.284 170 E HA 0.262 4.613 4.350 0.001 0.000 0.277 170 E C -2.241 174.453 176.600 0.156 0.000 1.218 170 E CA -2.561 53.929 56.400 0.149 0.000 0.925 170 E CB 0.401 30.229 29.700 0.213 0.000 1.409 170 E HN -0.067 nan 8.360 nan 0.000 0.388 171 P HA -0.380 nan 4.420 nan 0.000 0.235 171 P C 0.563 177.934 177.300 0.118 0.000 0.775 171 P CA 2.554 65.725 63.100 0.117 0.000 1.099 171 P CB 0.061 31.811 31.700 0.085 0.000 0.733 172 K N -0.606 119.848 120.400 0.090 0.000 2.259 172 K HA -0.289 4.032 4.320 0.001 0.000 0.206 172 K C 2.192 178.855 176.600 0.105 0.000 1.044 172 K CA 1.875 58.211 56.287 0.081 0.000 0.931 172 K CB -1.919 30.611 32.500 0.050 0.000 0.726 172 K HN 0.455 nan 8.250 nan 0.000 0.467 173 C N 0.558 119.938 119.300 0.133 0.000 2.403 173 C HA -0.151 4.309 4.460 0.001 0.000 0.282 173 C C 2.000 177.143 174.990 0.254 0.000 1.200 173 C CA 0.616 59.736 59.018 0.171 0.000 1.846 173 C CB -1.118 26.734 27.740 0.185 0.000 2.115 173 C HN 0.358 nan 8.230 nan 0.000 0.497 174 L N 0.889 122.253 121.223 0.235 0.000 2.477 174 L HA 0.192 4.533 4.340 0.001 0.000 0.220 174 L C 2.112 179.128 176.870 0.244 0.000 1.106 174 L CA 1.368 56.404 54.840 0.326 0.000 0.851 174 L CB -0.835 41.365 42.059 0.235 0.000 0.994 174 L HN 0.217 nan 8.230 nan 0.000 0.462 175 D N 0.835 121.302 120.400 0.112 0.000 2.133 175 D HA -0.189 4.451 4.640 0.001 0.000 0.195 175 D C 2.126 178.378 176.300 -0.080 0.000 0.997 175 D CA 1.526 55.545 54.000 0.032 0.000 0.840 175 D CB -0.163 40.644 40.800 0.013 0.000 0.947 175 D HN 0.275 nan 8.370 nan 0.000 0.452 176 A N -0.540 122.128 122.820 -0.254 0.000 2.277 176 A HA 0.008 4.329 4.320 0.001 0.000 0.208 176 A C -0.170 176.850 177.584 -0.940 0.000 1.202 176 A CA 0.458 52.123 52.037 -0.619 0.000 0.762 176 A CB -0.711 17.792 19.000 -0.829 0.000 0.770 176 A HN 0.138 nan 8.150 nan 0.000 0.487 177 F N -2.328 117.645 119.950 0.037 0.000 2.617 177 F HA 0.414 4.942 4.527 0.002 0.000 0.325 177 F C -2.385 173.443 175.800 0.047 0.000 1.179 177 F CA -2.041 55.985 58.000 0.043 0.000 0.965 177 F CB 1.914 40.950 39.000 0.059 0.000 1.232 177 F HN -0.150 nan 8.300 nan 0.000 0.461 178 P HA -0.002 nan 4.420 nan 0.000 0.216 178 P C 1.092 178.462 177.300 0.117 0.000 1.151 178 P CA 1.066 64.235 63.100 0.114 0.000 0.863 178 P CB 0.195 31.933 31.700 0.063 0.000 0.790 179 N N 0.075 118.840 118.700 0.109 0.000 2.289 179 N HA -0.114 4.627 4.740 0.001 0.000 0.184 179 N C 1.630 177.201 175.510 0.102 0.000 1.016 179 N CA 0.789 53.878 53.050 0.064 0.000 0.872 179 N CB -0.958 37.537 38.487 0.013 0.000 0.973 179 N HN 0.081 nan 8.380 nan 0.000 0.433 180 L N 0.414 121.733 121.223 0.161 0.000 2.109 180 L HA -0.013 4.328 4.340 0.001 0.000 0.207 180 L C 2.356 179.389 176.870 0.271 0.000 1.086 180 L CA 1.019 55.984 54.840 0.209 0.000 0.760 180 L CB -0.258 41.891 42.059 0.150 0.000 0.910 180 L HN 0.204 nan 8.230 nan 0.000 0.437 181 K N -0.140 120.388 120.400 0.213 0.000 2.097 181 K HA -0.147 4.174 4.320 0.001 0.000 0.205 181 K C 1.583 178.273 176.600 0.149 0.000 1.050 181 K CA 1.147 57.542 56.287 0.181 0.000 0.938 181 K CB -0.138 32.449 32.500 0.144 0.000 0.718 181 K HN 0.298 nan 8.250 nan 0.000 0.442 182 D N 0.580 121.052 120.400 0.121 0.000 2.144 182 D HA -0.155 4.486 4.640 0.001 0.000 0.199 182 D C 1.693 178.033 176.300 0.067 0.000 0.984 182 D CA 0.893 54.931 54.000 0.064 0.000 0.834 182 D CB -0.109 40.703 40.800 0.020 0.000 0.955 182 D HN 0.093 nan 8.370 nan 0.000 0.465 183 F N 1.871 121.819 119.950 -0.003 0.000 2.102 183 F HA -0.140 4.388 4.527 0.001 0.000 0.298 183 F C 2.221 178.118 175.800 0.162 0.000 1.105 183 F CA 1.113 59.126 58.000 0.022 0.000 1.239 183 F CB -0.351 38.705 39.000 0.093 0.000 0.991 183 F HN -0.163 nan 8.300 nan 0.000 0.474 184 I N -0.558 120.112 120.570 0.166 0.000 2.264 184 I HA -0.325 3.846 4.170 0.001 0.000 0.248 184 I C 2.478 178.650 176.117 0.091 0.000 1.111 184 I CA 1.322 62.725 61.300 0.172 0.000 1.382 184 I CB -0.832 37.341 38.000 0.288 0.000 1.060 184 I HN 0.161 nan 8.210 nan 0.000 0.418 185 S N 0.465 116.199 115.700 0.056 0.000 2.354 185 S HA -0.197 4.274 4.470 0.001 0.000 0.219 185 S C 2.083 176.663 174.600 -0.033 0.000 1.035 185 S CA 1.273 59.484 58.200 0.018 0.000 1.037 185 S CB -0.311 62.897 63.200 0.013 0.000 0.956 185 S HN 0.327 nan 8.310 nan 0.000 0.428 186 R N -0.466 119.983 120.500 -0.084 0.000 2.133 186 R HA -0.187 4.154 4.340 0.001 0.000 0.245 186 R C 2.155 178.449 176.300 -0.011 0.000 1.137 186 R CA 2.071 58.114 56.100 -0.095 0.000 0.947 186 R CB -0.576 29.539 30.300 -0.309 0.000 0.865 186 R HN 0.423 nan 8.270 nan 0.000 0.437 187 F N 1.588 121.382 119.950 -0.260 0.000 2.075 187 F HA -0.168 4.360 4.527 0.001 0.000 0.297 187 F C 2.010 177.608 175.800 -0.337 0.000 1.113 187 F CA 1.708 59.497 58.000 -0.352 0.000 1.218 187 F CB -0.134 38.429 39.000 -0.729 0.000 0.984 187 F HN 0.010 nan 8.300 nan 0.000 0.472 188 E N -0.494 119.595 120.200 -0.185 0.000 2.333 188 E HA -0.113 4.238 4.350 0.001 0.000 0.198 188 E C 2.212 178.707 176.600 -0.174 0.000 1.007 188 E CA 0.700 56.986 56.400 -0.190 0.000 0.845 188 E CB -0.489 29.217 29.700 0.009 0.000 0.766 188 E HN 0.572 nan 8.360 nan 0.000 0.507 189 G N 0.542 109.264 108.800 -0.129 0.000 2.813 189 G HA2 -0.000 3.961 3.960 0.001 0.000 0.209 189 G HA3 -0.000 3.961 3.960 0.001 0.000 0.209 189 G C 0.577 175.421 174.900 -0.093 0.000 1.150 189 G CA -0.273 44.777 45.100 -0.083 0.000 0.785 189 G HN 0.033 nan 8.290 nan 0.000 0.535 190 L N 0.887 122.011 121.223 -0.165 0.000 2.453 190 L HA 0.096 4.437 4.340 0.001 0.000 0.272 190 L C 1.779 178.583 176.870 -0.110 0.000 1.182 190 L CA -0.255 54.511 54.840 -0.124 0.000 0.858 190 L CB 1.121 43.042 42.059 -0.230 0.000 1.120 190 L HN 0.280 nan 8.230 nan 0.000 0.474 191 E N 3.028 123.197 120.200 -0.053 0.000 2.021 191 E HA -0.236 4.115 4.350 0.001 0.000 0.200 191 E C 1.558 178.120 176.600 -0.064 0.000 1.015 191 E CA 1.579 57.946 56.400 -0.056 0.000 0.824 191 E CB 0.226 29.898 29.700 -0.046 0.000 0.762 191 E HN 0.505 nan 8.360 nan 0.000 0.454 192 K N 0.212 120.573 120.400 -0.064 0.000 2.209 192 K HA -0.125 4.196 4.320 0.001 0.000 0.204 192 K C 2.158 178.739 176.600 -0.030 0.000 1.048 192 K CA 0.648 56.905 56.287 -0.050 0.000 0.940 192 K CB -0.108 32.337 32.500 -0.091 0.000 0.729 192 K HN 0.329 nan 8.250 nan 0.000 0.451 193 I N 0.655 121.165 120.570 -0.101 0.000 2.286 193 I HA -0.182 3.989 4.170 0.001 0.000 0.245 193 I C 2.575 178.611 176.117 -0.135 0.000 1.104 193 I CA 1.005 62.198 61.300 -0.178 0.000 1.397 193 I CB -1.225 36.459 38.000 -0.526 0.000 1.072 193 I HN 0.103 nan 8.210 nan 0.000 0.417 194 S N 0.885 116.496 115.700 -0.147 0.000 2.343 194 S HA -0.179 4.291 4.470 0.001 0.000 0.219 194 S C 2.317 176.852 174.600 -0.108 0.000 1.033 194 S CA 1.754 59.875 58.200 -0.132 0.000 1.014 194 S CB -0.298 62.841 63.200 -0.101 0.000 0.915 194 S HN 0.456 nan 8.310 nan 0.000 0.435 195 A N 0.539 123.324 122.820 -0.058 0.000 1.884 195 A HA -0.205 4.116 4.320 0.001 0.000 0.219 195 A C 2.103 179.677 177.584 -0.017 0.000 1.197 195 A CA 2.276 54.295 52.037 -0.030 0.000 0.637 195 A CB -1.555 17.442 19.000 -0.005 0.000 0.827 195 A HN 0.824 nan 8.150 nan 0.000 0.450 196 Y N -0.091 120.142 120.300 -0.112 0.000 2.181 196 Y HA -0.182 4.369 4.550 0.002 0.000 0.288 196 Y C 2.322 178.098 175.900 -0.207 0.000 1.146 196 Y CA 2.108 60.157 58.100 -0.085 0.000 1.164 196 Y CB -0.352 38.086 38.460 -0.037 0.000 0.982 196 Y HN 0.305 nan 8.280 nan 0.000 0.515 197 M N -0.191 119.115 119.600 -0.491 0.000 2.279 197 M HA -0.210 4.271 4.480 0.001 0.000 0.264 197 M C 1.791 177.700 176.300 -0.651 0.000 1.062 197 M CA 1.778 56.387 55.300 -1.152 0.000 1.099 197 M CB -0.145 31.907 32.600 -0.913 0.000 1.394 197 M HN 0.133 nan 8.290 nan 0.000 0.426 198 K N -0.096 120.115 120.400 -0.315 0.000 2.365 198 K HA 0.029 4.350 4.320 0.001 0.000 0.197 198 K C 1.005 177.543 176.600 -0.103 0.000 1.042 198 K CA 0.226 56.421 56.287 -0.154 0.000 0.987 198 K CB 0.103 32.545 32.500 -0.096 0.000 0.779 198 K HN 0.318 nan 8.250 nan 0.000 0.484 199 S N 0.223 115.842 115.700 -0.135 0.000 2.608 199 S HA -0.006 4.465 4.470 0.001 0.000 0.261 199 S C 1.187 175.762 174.600 -0.042 0.000 1.314 199 S CA -0.159 57.998 58.200 -0.072 0.000 0.992 199 S CB 1.376 64.547 63.200 -0.048 0.000 0.935 199 S HN 0.203 nan 8.310 nan 0.000 0.564 200 S N 0.344 116.039 115.700 -0.008 0.000 2.603 200 S HA 0.101 4.572 4.470 0.001 0.000 0.220 200 S C 1.423 176.037 174.600 0.023 0.000 0.967 200 S CA -0.268 57.940 58.200 0.013 0.000 0.920 200 S CB -0.393 62.815 63.200 0.014 0.000 0.773 200 S HN 0.744 nan 8.310 nan 0.000 0.529 201 R N -0.316 120.191 120.500 0.011 0.000 2.200 201 R HA 0.242 4.583 4.340 0.001 0.000 0.208 201 R C 0.017 176.334 176.300 0.028 0.000 1.033 201 R CA -0.048 56.093 56.100 0.067 0.000 1.000 201 R CB -0.203 30.216 30.300 0.199 0.000 0.906 201 R HN 0.428 nan 8.270 nan 0.000 0.462 202 F N 1.839 121.557 119.950 -0.386 0.000 2.623 202 F HA -0.022 4.506 4.527 0.001 0.000 0.383 202 F C 0.119 175.884 175.800 -0.059 0.000 1.077 202 F CA -0.281 57.490 58.000 -0.381 0.000 1.268 202 F CB 0.430 39.221 39.000 -0.348 0.000 1.053 202 F HN -0.145 nan 8.300 nan 0.000 0.571 203 L N 9.789 130.825 121.223 -0.312 0.000 2.470 203 L HA 0.468 4.809 4.340 0.001 0.000 0.256 203 L C -2.354 174.312 176.870 -0.341 0.000 1.357 203 L CA -1.419 53.287 54.840 -0.223 0.000 0.902 203 L CB 0.966 43.031 42.059 0.009 0.000 1.121 203 L HN 0.318 nan 8.230 nan 0.000 0.507 204 P HA 0.100 nan 4.420 nan 0.000 0.245 204 P C -0.721 176.370 177.300 -0.347 0.000 1.206 204 P CA 0.452 63.238 63.100 -0.524 0.000 0.781 204 P CB 0.180 31.559 31.700 -0.535 0.000 0.994 205 R N -2.416 117.926 120.500 -0.263 0.000 2.690 205 R HA 0.499 4.840 4.340 0.001 0.000 0.269 205 R C -3.371 172.832 176.300 -0.161 0.000 1.037 205 R CA -2.181 53.781 56.100 -0.230 0.000 0.877 205 R CB -0.577 29.583 30.300 -0.233 0.000 1.255 205 R HN -0.312 nan 8.270 nan 0.000 0.467 206 P HA -0.002 nan 4.420 nan 0.000 0.267 206 P C 0.780 177.929 177.300 -0.252 0.000 1.200 206 P CA -0.419 62.556 63.100 -0.208 0.000 0.772 206 P CB 0.695 32.302 31.700 -0.155 0.000 0.855 207 V N 1.105 120.784 119.914 -0.392 0.000 2.323 207 V HA -0.084 4.037 4.120 0.001 0.000 0.244 207 V C 0.778 176.502 176.094 -0.616 0.000 1.041 207 V CA 1.712 63.666 62.300 -0.576 0.000 1.025 207 V CB -0.720 30.621 31.823 -0.802 0.000 0.656 207 V HN 0.388 nan 8.190 nan 0.000 0.451 208 F N -0.745 119.136 119.950 -0.114 0.000 2.613 208 F HA 0.578 5.106 4.527 0.001 0.000 0.342 208 F C 0.826 176.535 175.800 -0.152 0.000 1.066 208 F CA -0.868 57.078 58.000 -0.091 0.000 1.002 208 F CB 0.901 39.716 39.000 -0.308 0.000 1.319 208 F HN -0.074 nan 8.300 nan 0.000 0.495 209 S N 0.216 115.987 115.700 0.119 0.000 2.606 209 S HA 0.144 4.615 4.470 0.001 0.000 0.257 209 S C 0.915 175.401 174.600 -0.190 0.000 1.327 209 S CA -0.336 57.803 58.200 -0.102 0.000 0.984 209 S CB 0.542 63.626 63.200 -0.193 0.000 0.941 209 S HN 0.660 nan 8.310 nan 0.000 0.576 210 K N 0.139 120.402 120.400 -0.229 0.000 2.209 210 K HA 0.007 4.328 4.320 0.001 0.000 0.204 210 K C 2.009 178.422 176.600 -0.311 0.000 1.048 210 K CA 1.481 57.666 56.287 -0.171 0.000 0.940 210 K CB -0.416 32.090 32.500 0.011 0.000 0.729 210 K HN 0.607 nan 8.250 nan 0.000 0.451 211 M N 0.880 120.105 119.600 -0.625 0.000 2.530 211 M HA -0.098 4.383 4.480 0.001 0.000 0.261 211 M C 0.732 176.848 176.300 -0.306 0.000 1.067 211 M CA 0.417 55.301 55.300 -0.694 0.000 1.071 211 M CB -0.233 32.062 32.600 -0.509 0.000 1.405 211 M HN 0.064 nan 8.290 nan 0.000 0.478 212 A N -0.153 122.429 122.820 -0.397 0.000 2.332 212 A HA 0.288 4.609 4.320 0.001 0.000 0.258 212 A C 1.131 178.549 177.584 -0.277 0.000 1.087 212 A CA -0.547 51.183 52.037 -0.512 0.000 0.802 212 A CB 0.579 19.188 19.000 -0.652 0.000 1.042 212 A HN 0.070 nan 8.150 nan 0.000 0.489 213 V N -0.426 119.324 119.914 -0.274 0.000 2.992 213 V HA 0.045 4.166 4.120 0.001 0.000 0.250 213 V C 0.307 176.213 176.094 -0.314 0.000 1.090 213 V CA 1.036 63.194 62.300 -0.237 0.000 1.101 213 V CB -0.467 31.241 31.823 -0.192 0.000 0.743 213 V HN 0.791 nan 8.190 nan 0.000 0.468 214 W N -0.875 120.077 121.300 -0.580 0.000 2.915 214 W HA 0.571 5.231 4.660 0.001 0.000 0.337 214 W C 0.835 177.247 176.519 -0.178 0.000 1.102 214 W CA 0.006 57.064 57.345 -0.479 0.000 1.224 214 W CB 1.662 30.656 29.460 -0.776 0.000 1.416 214 W HN 0.172 nan 8.180 nan 0.000 0.503 215 G N 3.446 111.604 108.800 -1.070 0.000 2.203 215 G HA2 -0.473 3.488 3.960 0.001 0.000 0.263 215 G HA3 -0.473 3.488 3.960 0.001 0.000 0.263 215 G C 0.601 175.255 174.900 -0.411 0.000 1.012 215 G CA 0.975 45.510 45.100 -0.942 0.000 0.749 215 G HN 0.927 nan 8.290 nan 0.000 0.512 216 N N -1.523 116.982 118.700 -0.325 0.000 2.422 216 N HA 0.135 4.876 4.740 0.001 0.000 0.181 216 N C 1.200 176.582 175.510 -0.213 0.000 1.080 216 N CA 0.323 53.235 53.050 -0.230 0.000 0.893 216 N CB 0.289 38.648 38.487 -0.212 0.000 0.973 216 N HN 0.288 nan 8.380 nan 0.000 0.456 217 K N 0.000 120.239 120.400 -0.269 0.000 2.780 217 K HA 0.000 4.321 4.320 0.001 0.000 0.191 217 K CA 0.000 56.157 56.287 -0.216 0.000 0.838 217 K CB 0.000 32.370 32.500 -0.216 0.000 1.064 217 K HN 0.000 nan 8.250 nan 0.000 0.543