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 2xee_1_A DATA FIRST_RESID 13 DATA SEQUENCE DLGKKLLEAA RAGQDDEVRI LMANGADVNA KDKDGYTPLH LAAREGHLEI DATA SEQUENCE VEVLLKAGAD VNAKDKDGYT PLHLAAREGH LEIVEVLLKA GADVNAKDKD DATA SEQUENCE GYTPLHLAAR EGHLEIVEVL LKAGADVNAQ DKFGKTPFDL AIDNGNEDIA DATA SEQUENCE EVLQKAA 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 13 D HA 0.000 nan 4.640 nan 0.000 0.175 13 D C 0.000 176.305 176.300 0.008 0.000 2.045 13 D CA 0.000 54.005 54.000 0.008 0.000 0.868 13 D CB 0.000 40.805 40.800 0.009 0.000 0.688 14 L N 2.590 123.818 121.223 0.009 0.000 2.201 14 L HA 0.082 4.422 4.340 -0.001 0.000 0.212 14 L C 2.576 179.454 176.870 0.013 0.000 1.105 14 L CA 1.565 56.411 54.840 0.009 0.000 0.775 14 L CB -0.154 41.910 42.059 0.009 0.000 0.913 14 L HN 0.538 nan 8.230 nan 0.000 0.440 15 G N 0.242 109.051 108.800 0.016 0.000 2.453 15 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.215 15 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.215 15 G C 1.644 176.558 174.900 0.023 0.000 1.201 15 G CA 0.796 45.909 45.100 0.022 0.000 0.784 15 G HN 0.271 nan 8.290 nan 0.000 0.545 16 K N 0.618 121.029 120.400 0.019 0.000 2.063 16 K HA -0.115 4.205 4.320 -0.001 0.000 0.208 16 K C 2.443 179.051 176.600 0.013 0.000 1.048 16 K CA 1.451 57.749 56.287 0.017 0.000 0.928 16 K CB -0.189 32.319 32.500 0.013 0.000 0.713 16 K HN 0.228 nan 8.250 nan 0.000 0.442 17 K N 0.347 120.753 120.400 0.010 0.000 2.148 17 K HA -0.123 4.197 4.320 -0.001 0.000 0.204 17 K C 2.058 178.661 176.600 0.005 0.000 1.050 17 K CA 0.773 57.062 56.287 0.005 0.000 0.942 17 K CB -0.079 32.422 32.500 0.002 0.000 0.724 17 K HN 0.104 nan 8.250 nan 0.000 0.446 18 L N 1.237 122.467 121.223 0.012 0.000 2.156 18 L HA -0.077 4.262 4.340 -0.001 0.000 0.208 18 L C 1.775 178.658 176.870 0.023 0.000 1.095 18 L CA 1.299 56.148 54.840 0.015 0.000 0.770 18 L CB -0.120 41.951 42.059 0.021 0.000 0.914 18 L HN 0.100 nan 8.230 nan 0.000 0.439 19 L N -0.871 120.369 121.223 0.029 0.000 2.072 19 L HA -0.155 4.185 4.340 -0.001 0.000 0.205 19 L C 2.522 179.405 176.870 0.022 0.000 1.079 19 L CA 1.287 56.149 54.840 0.038 0.000 0.752 19 L CB -0.469 41.616 42.059 0.042 0.000 0.906 19 L HN 0.293 nan 8.230 nan 0.000 0.436 20 E N 0.719 120.924 120.200 0.009 0.000 2.072 20 E HA -0.192 4.157 4.350 -0.001 0.000 0.191 20 E C 2.083 178.675 176.600 -0.013 0.000 0.985 20 E CA 1.569 57.967 56.400 -0.003 0.000 0.801 20 E CB -0.101 29.596 29.700 -0.006 0.000 0.750 20 E HN 0.336 nan 8.360 nan 0.000 0.452 21 A N 0.646 123.455 122.820 -0.018 0.000 1.969 21 A HA 0.069 4.389 4.320 -0.001 0.000 0.218 21 A C 2.398 179.946 177.584 -0.059 0.000 1.169 21 A CA 1.739 53.751 52.037 -0.041 0.000 0.635 21 A CB -0.838 18.142 19.000 -0.033 0.000 0.810 21 A HN 0.396 nan 8.150 nan 0.000 0.445 22 A N 0.569 123.379 122.820 -0.017 0.000 1.930 22 A HA -0.105 4.215 4.320 -0.001 0.000 0.217 22 A C 2.192 179.808 177.584 0.053 0.000 1.175 22 A CA 1.670 53.712 52.037 0.009 0.000 0.627 22 A CB -0.370 18.660 19.000 0.050 0.000 0.815 22 A HN 0.698 nan 8.150 nan 0.000 0.443 23 R N -0.904 119.628 120.500 0.053 0.000 2.140 23 R HA 0.342 4.682 4.340 -0.001 0.000 0.213 23 R C 1.855 178.230 176.300 0.125 0.000 1.059 23 R CA 1.214 57.385 56.100 0.119 0.000 1.000 23 R CB -0.429 29.902 30.300 0.052 0.000 0.910 23 R HN 0.212 nan 8.270 nan 0.000 0.455 24 A N 0.755 123.565 122.820 -0.016 0.000 2.167 24 A HA 0.262 4.581 4.320 -0.001 0.000 0.214 24 A C 1.481 178.909 177.584 -0.259 0.000 1.151 24 A CA 0.527 52.530 52.037 -0.057 0.000 0.735 24 A CB -0.491 18.477 19.000 -0.053 0.000 0.802 24 A HN 0.672 nan 8.150 nan 0.000 0.467 25 G N -0.482 107.947 108.800 -0.619 0.000 2.212 25 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.255 25 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.255 25 G C -0.214 174.434 174.900 -0.420 0.000 1.062 25 G CA 0.145 44.588 45.100 -1.096 0.000 0.815 25 G HN 0.651 nan 8.290 nan 0.000 0.497 26 Q N 0.227 119.876 119.800 -0.252 0.000 2.571 26 Q HA 0.349 4.689 4.340 -0.001 0.000 0.222 26 Q C 0.529 176.468 176.000 -0.102 0.000 1.167 26 Q CA -0.579 55.142 55.803 -0.137 0.000 0.966 26 Q CB 0.771 29.454 28.738 -0.092 0.000 1.274 26 Q HN 0.321 nan 8.270 nan 0.000 0.552 27 D N 1.849 122.193 120.400 -0.093 0.000 2.103 27 D HA -0.207 4.433 4.640 -0.001 0.000 0.190 27 D C 1.000 177.276 176.300 -0.040 0.000 0.997 27 D CA 1.475 55.439 54.000 -0.059 0.000 0.833 27 D CB 0.185 40.958 40.800 -0.045 0.000 0.961 27 D HN 0.432 nan 8.370 nan 0.000 0.447 28 D N 0.614 120.993 120.400 -0.035 0.000 2.123 28 D HA -0.140 4.500 4.640 -0.001 0.000 0.196 28 D C 1.923 178.209 176.300 -0.023 0.000 0.992 28 D CA 0.813 54.798 54.000 -0.025 0.000 0.833 28 D CB -0.285 40.502 40.800 -0.022 0.000 0.954 28 D HN 0.435 nan 8.370 nan 0.000 0.455 29 E N 0.268 120.451 120.200 -0.029 0.000 2.110 29 E HA -0.108 4.242 4.350 -0.001 0.000 0.193 29 E C 2.327 178.916 176.600 -0.020 0.000 0.988 29 E CA 0.540 56.926 56.400 -0.024 0.000 0.804 29 E CB 0.100 29.783 29.700 -0.029 0.000 0.745 29 E HN 0.117 nan 8.360 nan 0.000 0.458 30 V N 1.394 121.293 119.914 -0.025 0.000 2.295 30 V HA -0.268 3.852 4.120 -0.001 0.000 0.246 30 V C 2.271 178.360 176.094 -0.009 0.000 1.049 30 V CA 1.860 64.151 62.300 -0.016 0.000 1.024 30 V CB -0.481 31.330 31.823 -0.020 0.000 0.648 30 V HN 0.199 nan 8.190 nan 0.000 0.447 31 R N -0.351 120.143 120.500 -0.011 0.000 2.096 31 R HA -0.087 4.253 4.340 -0.001 0.000 0.235 31 R C 2.233 178.530 176.300 -0.005 0.000 1.127 31 R CA 1.625 57.721 56.100 -0.007 0.000 0.968 31 R CB -0.417 29.878 30.300 -0.009 0.000 0.861 31 R HN 0.448 nan 8.270 nan 0.000 0.440 32 I N 0.737 121.303 120.570 -0.007 0.000 2.202 32 I HA -0.269 3.901 4.170 -0.001 0.000 0.242 32 I C 2.255 178.371 176.117 -0.003 0.000 1.091 32 I CA 1.182 62.479 61.300 -0.005 0.000 1.368 32 I CB -0.263 37.732 38.000 -0.007 0.000 1.058 32 I HN 0.115 nan 8.210 nan 0.000 0.410 33 L N -0.114 121.107 121.223 -0.003 0.000 1.990 33 L HA -0.286 4.054 4.340 -0.001 0.000 0.213 33 L C 2.719 179.591 176.870 0.003 0.000 1.072 33 L CA 1.701 56.542 54.840 0.000 0.000 0.755 33 L CB -0.440 41.620 42.059 0.001 0.000 0.889 33 L HN 0.267 nan 8.230 nan 0.000 0.432 34 M N -1.115 118.486 119.600 0.003 0.000 2.159 34 M HA -0.219 4.261 4.480 -0.001 0.000 0.263 34 M C 2.458 178.761 176.300 0.004 0.000 1.063 34 M CA 1.809 57.112 55.300 0.005 0.000 1.110 34 M CB -0.479 32.124 32.600 0.006 0.000 1.374 34 M HN 0.371 nan 8.290 nan 0.000 0.411 35 A N 0.453 123.275 122.820 0.002 0.000 1.933 35 A HA -0.137 4.183 4.320 -0.001 0.000 0.218 35 A C 1.480 179.066 177.584 0.002 0.000 1.175 35 A CA 1.561 53.599 52.037 0.002 0.000 0.628 35 A CB -0.610 18.390 19.000 0.000 0.000 0.814 35 A HN 0.476 nan 8.150 nan 0.000 0.444 36 N N -0.239 118.463 118.700 0.002 0.000 2.362 36 N HA 0.237 4.976 4.740 -0.001 0.000 0.211 36 N C 0.812 176.325 175.510 0.004 0.000 1.170 36 N CA 0.881 53.932 53.050 0.003 0.000 0.828 36 N CB 0.103 38.591 38.487 0.002 0.000 1.034 36 N HN 0.624 nan 8.380 nan 0.000 0.475 37 G N -0.129 108.675 108.800 0.005 0.000 2.212 37 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.255 37 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.255 37 G C 0.160 175.066 174.900 0.009 0.000 1.062 37 G CA 0.082 45.186 45.100 0.007 0.000 0.815 37 G HN 0.573 nan 8.290 nan 0.000 0.497 38 A N -0.056 122.770 122.820 0.010 0.000 2.450 38 A HA 0.530 4.850 4.320 -0.001 0.000 0.255 38 A C 0.503 178.096 177.584 0.016 0.000 1.096 38 A CA 0.412 52.457 52.037 0.012 0.000 0.778 38 A CB 0.441 19.448 19.000 0.012 0.000 1.031 38 A HN 0.596 nan 8.150 nan 0.000 0.494 39 D N 2.244 122.655 120.400 0.019 0.000 2.363 39 D HA 0.161 4.801 4.640 -0.001 0.000 0.263 39 D C 1.365 177.683 176.300 0.029 0.000 1.258 39 D CA 0.485 54.498 54.000 0.023 0.000 0.907 39 D CB 0.758 41.572 40.800 0.024 0.000 1.107 39 D HN 0.384 nan 8.370 nan 0.000 0.495 40 V N 1.907 121.839 119.914 0.029 0.000 2.809 40 V HA -0.026 4.094 4.120 -0.001 0.000 0.256 40 V C 0.853 176.975 176.094 0.048 0.000 1.080 40 V CA 0.923 63.244 62.300 0.035 0.000 1.102 40 V CB -0.410 31.430 31.823 0.028 0.000 0.705 40 V HN 0.378 nan 8.190 nan 0.000 0.475 41 N N 1.738 120.466 118.700 0.046 0.000 2.376 41 N HA 0.485 5.225 4.740 -0.001 0.000 0.249 41 N C 0.342 175.888 175.510 0.059 0.000 1.140 41 N CA 0.562 53.646 53.050 0.058 0.000 0.870 41 N CB 0.606 39.122 38.487 0.048 0.000 1.124 41 N HN 0.666 nan 8.380 nan 0.000 0.505 42 A N 0.667 123.522 122.820 0.059 0.000 2.440 42 A HA 0.260 4.579 4.320 -0.001 0.000 0.251 42 A C 0.489 178.113 177.584 0.068 0.000 1.089 42 A CA 0.133 52.202 52.037 0.054 0.000 0.779 42 A CB 0.660 19.688 19.000 0.047 0.000 1.022 42 A HN 0.120 nan 8.150 nan 0.000 0.492 43 K N 1.304 121.738 120.400 0.055 0.000 2.259 43 K HA 0.386 4.706 4.320 -0.001 0.000 0.249 43 K C -0.730 175.902 176.600 0.054 0.000 0.942 43 K CA -0.803 55.519 56.287 0.057 0.000 0.816 43 K CB 1.588 34.109 32.500 0.036 0.000 1.155 43 K HN 0.896 nan 8.250 nan 0.000 0.428 44 D N 1.001 121.444 120.400 0.071 0.000 2.509 44 D HA 0.039 4.679 4.640 -0.001 0.000 0.275 44 D C 0.840 177.175 176.300 0.058 0.000 1.189 44 D CA -0.239 53.800 54.000 0.064 0.000 1.098 44 D CB 0.154 40.999 40.800 0.075 0.000 1.177 44 D HN 0.478 nan 8.370 nan 0.000 0.599 45 K N -0.894 119.542 120.400 0.060 0.000 2.103 45 K HA -0.056 4.263 4.320 -0.001 0.000 0.204 45 K C 0.432 177.073 176.600 0.069 0.000 1.052 45 K CA 1.089 57.407 56.287 0.051 0.000 0.945 45 K CB -0.237 32.288 32.500 0.042 0.000 0.722 45 K HN 0.090 nan 8.250 nan 0.000 0.443 46 D N 0.432 120.910 120.400 0.129 0.000 2.340 46 D HA 0.097 4.737 4.640 -0.001 0.000 0.220 46 D C 0.765 177.116 176.300 0.085 0.000 1.039 46 D CA 0.911 55.021 54.000 0.183 0.000 0.866 46 D CB 0.644 41.668 40.800 0.373 0.000 0.913 46 D HN 0.559 nan 8.370 nan 0.000 0.523 47 G N -0.060 108.762 108.800 0.036 0.000 2.143 47 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.249 47 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.249 47 G C -0.062 174.707 174.900 -0.218 0.000 0.981 47 G CA -0.297 44.749 45.100 -0.091 0.000 0.665 47 G HN 0.317 nan 8.290 nan 0.000 0.528 48 Y N 1.591 121.804 120.300 -0.145 0.000 2.336 48 Y HA 0.497 5.046 4.550 -0.001 0.000 0.331 48 Y C 1.446 177.317 175.900 -0.048 0.000 1.211 48 Y CA 0.634 58.606 58.100 -0.214 0.000 1.346 48 Y CB 1.123 39.532 38.460 -0.086 0.000 1.271 48 Y HN 0.309 nan 8.280 nan 0.000 0.538 49 T N -0.466 114.238 114.554 0.250 0.000 2.950 49 T HA 0.344 4.694 4.350 -0.001 0.000 0.288 49 T C -2.232 172.637 174.700 0.282 0.000 1.035 49 T CA -2.501 59.769 62.100 0.283 0.000 1.028 49 T CB 1.894 70.950 68.868 0.315 0.000 1.109 49 T HN 0.235 nan 8.240 nan 0.000 0.514 50 P HA -0.054 nan 4.420 nan 0.000 0.217 50 P C 1.538 178.922 177.300 0.139 0.000 1.148 50 P CA 0.323 63.504 63.100 0.134 0.000 0.828 50 P CB -0.005 31.746 31.700 0.086 0.000 0.783 51 L N -1.437 119.865 121.223 0.132 0.000 2.056 51 L HA -0.154 4.186 4.340 -0.001 0.000 0.207 51 L C 2.181 179.094 176.870 0.071 0.000 1.078 51 L CA 1.988 56.867 54.840 0.066 0.000 0.749 51 L CB -1.333 40.727 42.059 0.002 0.000 0.901 51 L HN 0.008 nan 8.230 nan 0.000 0.433 52 H N -0.857 118.294 119.070 0.135 0.000 2.265 52 H HA -0.180 4.375 4.556 -0.001 0.000 0.295 52 H C 2.168 177.604 175.328 0.180 0.000 1.084 52 H CA 2.532 58.694 56.048 0.191 0.000 1.261 52 H CB -0.388 29.562 29.762 0.313 0.000 1.360 52 H HN 0.252 nan 8.280 nan 0.000 0.487 53 L N -0.278 121.130 121.223 0.308 0.000 2.042 53 L HA -0.200 4.139 4.340 -0.001 0.000 0.210 53 L C 2.797 179.741 176.870 0.122 0.000 1.076 53 L CA 0.990 55.928 54.840 0.165 0.000 0.749 53 L CB -0.689 41.437 42.059 0.112 0.000 0.893 53 L HN 0.350 nan 8.230 nan 0.000 0.432 54 A N 0.235 123.134 122.820 0.132 0.000 1.902 54 A HA -0.163 4.156 4.320 -0.001 0.000 0.217 54 A C 2.548 180.125 177.584 -0.012 0.000 1.181 54 A CA 1.863 53.972 52.037 0.119 0.000 0.623 54 A CB -0.702 18.362 19.000 0.106 0.000 0.818 54 A HN 0.409 nan 8.150 nan 0.000 0.443 55 A N -0.664 122.166 122.820 0.016 0.000 1.930 55 A HA -0.110 4.209 4.320 -0.001 0.000 0.217 55 A C 2.260 179.869 177.584 0.041 0.000 1.175 55 A CA 1.591 53.629 52.037 0.001 0.000 0.627 55 A CB -0.440 18.574 19.000 0.023 0.000 0.815 55 A HN 0.546 nan 8.150 nan 0.000 0.443 56 R N -0.424 120.118 120.500 0.070 0.000 2.062 56 R HA -0.091 4.248 4.340 -0.001 0.000 0.229 56 R C 1.407 177.751 176.300 0.073 0.000 1.128 56 R CA 1.440 57.604 56.100 0.106 0.000 0.960 56 R CB -0.122 30.239 30.300 0.101 0.000 0.855 56 R HN 0.376 nan 8.270 nan 0.000 0.432 57 E N -0.510 119.624 120.200 -0.110 0.000 2.482 57 E HA 0.031 4.381 4.350 -0.001 0.000 0.196 57 E C 0.653 176.816 176.600 -0.728 0.000 1.047 57 E CA 0.832 57.053 56.400 -0.299 0.000 0.869 57 E CB 0.333 29.868 29.700 -0.275 0.000 0.836 57 E HN 0.610 nan 8.360 nan 0.000 0.520 58 G N 2.510 110.783 108.800 -0.880 0.000 2.291 58 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.271 58 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.271 58 G C -0.375 174.108 174.900 -0.695 0.000 1.099 58 G CA -0.200 44.160 45.100 -1.232 0.000 0.919 58 G HN 0.290 nan 8.290 nan 0.000 0.496 59 H N 0.008 118.944 119.070 -0.222 0.000 2.741 59 H HA 0.311 4.867 4.556 -0.001 0.000 0.261 59 H C 1.498 176.768 175.328 -0.096 0.000 1.365 59 H CA -0.349 55.623 56.048 -0.125 0.000 1.266 59 H CB 1.061 30.776 29.762 -0.078 0.000 1.485 59 H HN 0.265 nan 8.280 nan 0.000 0.529 60 L N 2.639 123.854 121.223 -0.012 0.000 1.971 60 L HA -0.206 4.133 4.340 -0.001 0.000 0.215 60 L C 2.364 179.238 176.870 0.007 0.000 1.072 60 L CA 2.018 56.848 54.840 -0.016 0.000 0.758 60 L CB -0.272 41.775 42.059 -0.021 0.000 0.889 60 L HN 0.553 nan 8.230 nan 0.000 0.433 61 E N -0.666 119.543 120.200 0.015 0.000 2.160 61 E HA -0.233 4.116 4.350 -0.001 0.000 0.195 61 E C 2.188 178.795 176.600 0.011 0.000 0.991 61 E CA 1.597 58.002 56.400 0.009 0.000 0.810 61 E CB -0.203 29.499 29.700 0.004 0.000 0.742 61 E HN 0.660 nan 8.360 nan 0.000 0.466 62 I N 0.069 120.654 120.570 0.025 0.000 2.394 62 I HA -0.211 3.959 4.170 -0.001 0.000 0.251 62 I C 2.171 178.304 176.117 0.027 0.000 1.136 62 I CA 0.408 61.722 61.300 0.023 0.000 1.425 62 I CB -0.107 37.915 38.000 0.035 0.000 1.079 62 I HN 0.086 nan 8.210 nan 0.000 0.425 63 V N 1.205 121.135 119.914 0.027 0.000 2.270 63 V HA -0.255 3.864 4.120 -0.001 0.000 0.245 63 V C 2.352 178.451 176.094 0.008 0.000 1.043 63 V CA 1.979 64.288 62.300 0.014 0.000 1.014 63 V CB -0.666 31.157 31.823 0.000 0.000 0.645 63 V HN 0.442 nan 8.190 nan 0.000 0.447 64 E N -0.044 120.159 120.200 0.005 0.000 2.077 64 E HA -0.176 4.173 4.350 -0.001 0.000 0.193 64 E C 2.234 178.837 176.600 0.004 0.000 0.989 64 E CA 1.401 57.803 56.400 0.002 0.000 0.800 64 E CB -0.350 29.350 29.700 0.001 0.000 0.746 64 E HN 0.417 nan 8.360 nan 0.000 0.452 65 V N 1.662 121.579 119.914 0.005 0.000 2.324 65 V HA -0.275 3.844 4.120 -0.001 0.000 0.250 65 V C 2.295 178.394 176.094 0.008 0.000 1.060 65 V CA 1.638 63.941 62.300 0.005 0.000 1.042 65 V CB -0.428 31.396 31.823 0.003 0.000 0.650 65 V HN 0.262 nan 8.190 nan 0.000 0.450 66 L N -1.017 120.213 121.223 0.011 0.000 2.093 66 L HA -0.138 4.202 4.340 -0.001 0.000 0.208 66 L C 2.334 179.211 176.870 0.012 0.000 1.085 66 L CA 1.240 56.089 54.840 0.015 0.000 0.755 66 L CB -0.453 41.619 42.059 0.022 0.000 0.904 66 L HN 0.298 nan 8.230 nan 0.000 0.435 67 L N -0.535 120.693 121.223 0.008 0.000 2.131 67 L HA -0.181 4.159 4.340 -0.001 0.000 0.210 67 L C 2.648 179.521 176.870 0.005 0.000 1.092 67 L CA 0.967 55.810 54.840 0.005 0.000 0.759 67 L CB -0.530 41.529 42.059 0.001 0.000 0.903 67 L HN 0.231 nan 8.230 nan 0.000 0.435 68 K N 0.349 120.752 120.400 0.005 0.000 2.097 68 K HA -0.037 4.282 4.320 -0.001 0.000 0.205 68 K C 2.137 178.741 176.600 0.006 0.000 1.050 68 K CA 1.280 57.570 56.287 0.005 0.000 0.938 68 K CB -0.282 32.221 32.500 0.004 0.000 0.718 68 K HN 0.236 nan 8.250 nan 0.000 0.442 69 A N 0.350 123.175 122.820 0.008 0.000 2.070 69 A HA 0.027 4.347 4.320 -0.001 0.000 0.220 69 A C 1.431 179.021 177.584 0.011 0.000 1.159 69 A CA 1.694 53.737 52.037 0.010 0.000 0.656 69 A CB -0.357 18.651 19.000 0.012 0.000 0.800 69 A HN 0.426 nan 8.150 nan 0.000 0.453 70 G N -2.644 106.163 108.800 0.011 0.000 2.138 70 G HA2 0.209 4.169 3.960 -0.001 0.000 0.193 70 G HA3 0.209 4.169 3.960 -0.001 0.000 0.193 70 G C 0.307 175.216 174.900 0.015 0.000 0.998 70 G CA 0.149 45.256 45.100 0.012 0.000 0.668 70 G HN 1.519 nan 8.290 nan 0.000 0.516 71 A N 0.098 122.928 122.820 0.017 0.000 2.483 71 A HA 0.469 4.789 4.320 -0.001 0.000 0.238 71 A C 0.537 178.132 177.584 0.019 0.000 1.070 71 A CA 0.684 52.735 52.037 0.023 0.000 0.770 71 A CB 0.314 19.329 19.000 0.026 0.000 1.008 71 A HN 0.543 nan 8.150 nan 0.000 0.497 72 D N 2.092 122.508 120.400 0.027 0.000 2.346 72 D HA 0.074 4.713 4.640 -0.001 0.000 0.260 72 D C 0.962 177.267 176.300 0.008 0.000 1.252 72 D CA 0.235 54.249 54.000 0.024 0.000 0.895 72 D CB 1.001 41.824 40.800 0.039 0.000 1.097 72 D HN 0.192 nan 8.370 nan 0.000 0.489 73 V N 4.633 124.546 119.914 -0.002 0.000 2.759 73 V HA -0.112 4.007 4.120 -0.001 0.000 0.256 73 V C 1.051 177.130 176.094 -0.025 0.000 1.080 73 V CA 1.355 63.643 62.300 -0.021 0.000 1.101 73 V CB -0.300 31.516 31.823 -0.013 0.000 0.698 73 V HN 0.497 nan 8.190 nan 0.000 0.477 74 N N 0.494 119.196 118.700 0.005 0.000 2.205 74 N HA 0.301 5.040 4.740 -0.001 0.000 0.201 74 N C 0.560 176.108 175.510 0.063 0.000 1.128 74 N CA 0.645 53.713 53.050 0.030 0.000 0.867 74 N CB 0.453 38.962 38.487 0.036 0.000 0.996 74 N HN 0.494 nan 8.380 nan 0.000 0.503 75 A N 1.180 124.041 122.820 0.068 0.000 2.586 75 A HA 0.062 4.382 4.320 -0.001 0.000 0.231 75 A C 0.295 178.046 177.584 0.279 0.000 1.055 75 A CA 0.622 52.755 52.037 0.161 0.000 0.756 75 A CB 0.193 19.325 19.000 0.220 0.000 0.988 75 A HN 0.163 nan 8.150 nan 0.000 0.509 76 K N 1.217 121.734 120.400 0.195 0.000 2.371 76 K HA 0.412 4.731 4.320 -0.001 0.000 0.251 76 K C -0.863 175.693 176.600 -0.074 0.000 0.934 76 K CA -0.824 55.539 56.287 0.128 0.000 0.798 76 K CB 1.680 34.208 32.500 0.046 0.000 1.204 76 K HN 0.842 nan 8.250 nan 0.000 0.427 77 D N 0.908 121.159 120.400 -0.247 0.000 2.478 77 D HA 0.068 4.707 4.640 -0.001 0.000 0.274 77 D C 0.183 176.340 176.300 -0.238 0.000 1.234 77 D CA -0.435 53.322 54.000 -0.404 0.000 1.069 77 D CB 0.494 40.803 40.800 -0.818 0.000 1.113 77 D HN 0.280 nan 8.370 nan 0.000 0.571 78 K N -0.953 119.326 120.400 -0.203 0.000 2.611 78 K HA 0.020 4.339 4.320 -0.001 0.000 0.193 78 K C -0.170 176.339 176.600 -0.151 0.000 1.026 78 K CA 0.358 56.568 56.287 -0.129 0.000 1.063 78 K CB 0.076 32.536 32.500 -0.068 0.000 0.839 78 K HN 0.294 nan 8.250 nan 0.000 0.505 79 D N -0.844 119.415 120.400 -0.234 0.000 2.500 79 D HA 0.080 4.719 4.640 -0.001 0.000 0.217 79 D C 1.004 176.977 176.300 -0.545 0.000 1.159 79 D CA 0.422 54.197 54.000 -0.376 0.000 0.828 79 D CB 1.292 41.831 40.800 -0.436 0.000 1.039 79 D HN 0.269 nan 8.370 nan 0.000 0.512 80 G N 0.725 109.302 108.800 -0.373 0.000 2.175 80 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.244 80 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.244 80 G C -0.115 174.619 174.900 -0.276 0.000 0.982 80 G CA -0.342 44.578 45.100 -0.299 0.000 0.641 80 G HN 0.208 nan 8.290 nan 0.000 0.527 81 Y N 2.268 122.484 120.300 -0.140 0.000 2.442 81 Y HA 0.458 5.007 4.550 -0.001 0.000 0.330 81 Y C 1.498 177.525 175.900 0.211 0.000 1.129 81 Y CA 0.182 58.245 58.100 -0.062 0.000 1.365 81 Y CB 0.672 39.130 38.460 -0.003 0.000 1.233 81 Y HN 0.320 nan 8.280 nan 0.000 0.529 82 T N 0.756 115.636 114.554 0.544 0.000 2.944 82 T HA 0.334 4.684 4.350 -0.001 0.000 0.284 82 T C -2.043 172.747 174.700 0.151 0.000 1.010 82 T CA -2.460 59.845 62.100 0.341 0.000 1.025 82 T CB 1.900 70.936 68.868 0.281 0.000 1.079 82 T HN 0.231 nan 8.240 nan 0.000 0.516 83 P HA -0.082 nan 4.420 nan 0.000 0.217 83 P C 1.540 178.837 177.300 -0.005 0.000 1.148 83 P CA 0.405 63.401 63.100 -0.174 0.000 0.828 83 P CB -0.026 31.534 31.700 -0.233 0.000 0.783 84 L N -1.521 119.701 121.223 -0.003 0.000 2.141 84 L HA -0.131 4.208 4.340 -0.001 0.000 0.209 84 L C 2.127 178.989 176.870 -0.013 0.000 1.094 84 L CA 1.934 56.757 54.840 -0.028 0.000 0.763 84 L CB -1.292 40.717 42.059 -0.083 0.000 0.908 84 L HN 0.016 nan 8.230 nan 0.000 0.437 85 H N -1.054 118.073 119.070 0.094 0.000 2.353 85 H HA -0.102 4.454 4.556 -0.001 0.000 0.300 85 H C 2.116 177.472 175.328 0.047 0.000 1.090 85 H CA 2.219 58.347 56.048 0.132 0.000 1.327 85 H CB -0.094 29.841 29.762 0.289 0.000 1.383 85 H HN 0.296 nan 8.280 nan 0.000 0.508 86 L N -0.502 120.812 121.223 0.151 0.000 2.109 86 L HA -0.047 4.292 4.340 -0.001 0.000 0.207 86 L C 2.709 179.611 176.870 0.053 0.000 1.086 86 L CA 0.716 55.589 54.840 0.055 0.000 0.760 86 L CB -0.416 41.705 42.059 0.103 0.000 0.910 86 L HN 0.308 nan 8.230 nan 0.000 0.437 87 A N 0.337 123.195 122.820 0.064 0.000 1.930 87 A HA -0.074 4.246 4.320 -0.001 0.000 0.217 87 A C 2.541 180.101 177.584 -0.040 0.000 1.175 87 A CA 1.565 53.636 52.037 0.058 0.000 0.627 87 A CB -0.557 18.473 19.000 0.051 0.000 0.815 87 A HN 0.364 nan 8.150 nan 0.000 0.443 88 A N -0.373 122.438 122.820 -0.016 0.000 1.930 88 A HA -0.097 4.222 4.320 -0.001 0.000 0.217 88 A C 2.230 179.835 177.584 0.035 0.000 1.175 88 A CA 1.551 53.580 52.037 -0.013 0.000 0.627 88 A CB -0.447 18.563 19.000 0.018 0.000 0.815 88 A HN 0.549 nan 8.150 nan 0.000 0.443 89 R N -0.335 120.186 120.500 0.035 0.000 2.061 89 R HA -0.130 4.210 4.340 -0.001 0.000 0.230 89 R C 1.847 178.184 176.300 0.061 0.000 1.140 89 R CA 1.645 57.778 56.100 0.056 0.000 0.940 89 R CB -0.216 30.083 30.300 -0.001 0.000 0.839 89 R HN 0.411 nan 8.270 nan 0.000 0.429 90 E N -0.647 119.493 120.200 -0.099 0.000 2.204 90 E HA -0.034 4.316 4.350 -0.001 0.000 0.194 90 E C 0.837 177.095 176.600 -0.570 0.000 0.989 90 E CA 1.129 57.375 56.400 -0.257 0.000 0.824 90 E CB 0.048 29.572 29.700 -0.293 0.000 0.756 90 E HN 0.662 nan 8.360 nan 0.000 0.477 91 G N 2.113 110.445 108.800 -0.780 0.000 2.356 91 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.233 91 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.233 91 G C -0.452 174.014 174.900 -0.724 0.000 1.105 91 G CA -0.332 44.059 45.100 -1.182 0.000 0.861 91 G HN 0.237 nan 8.290 nan 0.000 0.493 92 H N 0.302 119.225 119.070 -0.244 0.000 2.741 92 H HA 0.318 4.874 4.556 -0.001 0.000 0.261 92 H C 1.519 176.774 175.328 -0.122 0.000 1.365 92 H CA -0.276 55.680 56.048 -0.153 0.000 1.266 92 H CB 1.138 30.830 29.762 -0.117 0.000 1.485 92 H HN 0.284 nan 8.280 nan 0.000 0.529 93 L N 2.330 123.531 121.223 -0.035 0.000 1.971 93 L HA -0.215 4.124 4.340 -0.001 0.000 0.215 93 L C 2.299 179.166 176.870 -0.005 0.000 1.072 93 L CA 1.942 56.762 54.840 -0.033 0.000 0.758 93 L CB -0.121 41.918 42.059 -0.033 0.000 0.889 93 L HN 0.389 nan 8.230 nan 0.000 0.433 94 E N -0.248 119.955 120.200 0.005 0.000 2.118 94 E HA -0.223 4.127 4.350 -0.001 0.000 0.195 94 E C 2.107 178.707 176.600 0.001 0.000 0.992 94 E CA 1.895 58.296 56.400 0.001 0.000 0.804 94 E CB -0.338 29.362 29.700 -0.000 0.000 0.741 94 E HN 0.647 nan 8.360 nan 0.000 0.458 95 I N -0.685 119.891 120.570 0.010 0.000 2.315 95 I HA -0.224 3.946 4.170 -0.001 0.000 0.248 95 I C 2.114 178.233 176.117 0.003 0.000 1.117 95 I CA 0.521 61.823 61.300 0.003 0.000 1.404 95 I CB -0.211 37.791 38.000 0.003 0.000 1.071 95 I HN 0.030 nan 8.210 nan 0.000 0.419 96 V N 1.267 121.183 119.914 0.005 0.000 2.287 96 V HA -0.294 3.826 4.120 -0.001 0.000 0.248 96 V C 2.355 178.442 176.094 -0.012 0.000 1.053 96 V CA 2.048 64.343 62.300 -0.009 0.000 1.027 96 V CB -0.684 31.127 31.823 -0.019 0.000 0.646 96 V HN 0.478 nan 8.190 nan 0.000 0.447 97 E N -0.165 120.030 120.200 -0.009 0.000 2.077 97 E HA -0.176 4.174 4.350 -0.001 0.000 0.193 97 E C 2.200 178.795 176.600 -0.008 0.000 0.989 97 E CA 1.530 57.925 56.400 -0.008 0.000 0.800 97 E CB -0.303 29.393 29.700 -0.007 0.000 0.746 97 E HN 0.487 nan 8.360 nan 0.000 0.452 98 V N 1.640 121.549 119.914 -0.007 0.000 2.407 98 V HA -0.238 3.881 4.120 -0.001 0.000 0.248 98 V C 2.318 178.406 176.094 -0.009 0.000 1.055 98 V CA 1.407 63.702 62.300 -0.007 0.000 1.049 98 V CB -0.486 31.333 31.823 -0.007 0.000 0.662 98 V HN 0.245 nan 8.190 nan 0.000 0.455 99 L N -0.727 120.489 121.223 -0.012 0.000 2.046 99 L HA -0.158 4.182 4.340 -0.001 0.000 0.208 99 L C 2.396 179.258 176.870 -0.014 0.000 1.077 99 L CA 1.459 56.290 54.840 -0.016 0.000 0.747 99 L CB -0.464 41.583 42.059 -0.022 0.000 0.896 99 L HN 0.302 nan 8.230 nan 0.000 0.432 100 L N -0.402 120.813 121.223 -0.014 0.000 2.093 100 L HA -0.180 4.159 4.340 -0.001 0.000 0.208 100 L C 2.653 179.518 176.870 -0.008 0.000 1.085 100 L CA 0.958 55.790 54.840 -0.012 0.000 0.755 100 L CB -0.554 41.497 42.059 -0.013 0.000 0.904 100 L HN 0.228 nan 8.230 nan 0.000 0.435 101 K N 0.862 121.258 120.400 -0.007 0.000 2.288 101 K HA -0.061 4.258 4.320 -0.001 0.000 0.201 101 K C 1.823 178.421 176.600 -0.004 0.000 1.048 101 K CA 1.149 57.433 56.287 -0.005 0.000 0.956 101 K CB 0.176 32.674 32.500 -0.004 0.000 0.746 101 K HN 0.261 nan 8.250 nan 0.000 0.461 102 A N -0.092 122.725 122.820 -0.005 0.000 2.072 102 A HA 0.194 4.514 4.320 -0.001 0.000 0.216 102 A C 1.063 178.645 177.584 -0.002 0.000 1.156 102 A CA 1.046 53.081 52.037 -0.004 0.000 0.701 102 A CB 0.045 19.042 19.000 -0.005 0.000 0.816 102 A HN 0.380 nan 8.150 nan 0.000 0.458 103 G N -1.661 107.137 108.800 -0.004 0.000 2.337 103 G HA2 0.314 4.274 3.960 -0.001 0.000 0.134 103 G HA3 0.314 4.274 3.960 -0.001 0.000 0.134 103 G C 0.070 174.969 174.900 -0.002 0.000 1.052 103 G CA -0.038 45.061 45.100 -0.001 0.000 0.737 103 G HN 1.281 nan 8.290 nan 0.000 0.485 104 A N 0.060 122.876 122.820 -0.007 0.000 2.371 104 A HA 0.591 4.911 4.320 -0.001 0.000 0.257 104 A C 0.403 177.983 177.584 -0.007 0.000 1.089 104 A CA 0.093 52.124 52.037 -0.010 0.000 0.794 104 A CB 0.594 19.581 19.000 -0.021 0.000 1.029 104 A HN 0.447 nan 8.150 nan 0.000 0.488 105 D N 2.382 122.782 120.400 -0.000 0.000 2.348 105 D HA 0.054 4.694 4.640 -0.001 0.000 0.259 105 D C 1.033 177.326 176.300 -0.012 0.000 1.296 105 D CA 0.200 54.204 54.000 0.006 0.000 0.931 105 D CB 0.835 41.652 40.800 0.029 0.000 1.067 105 D HN 0.193 nan 8.370 nan 0.000 0.503 106 V N 4.347 124.254 119.914 -0.011 0.000 2.867 106 V HA -0.135 3.985 4.120 -0.001 0.000 0.260 106 V C 0.548 176.636 176.094 -0.010 0.000 1.099 106 V CA 1.383 63.671 62.300 -0.020 0.000 1.122 106 V CB -0.298 31.519 31.823 -0.010 0.000 0.708 106 V HN 0.483 nan 8.190 nan 0.000 0.490 107 N N 0.468 119.178 118.700 0.015 0.000 2.433 107 N HA 0.379 5.118 4.740 -0.001 0.000 0.270 107 N C 0.064 175.627 175.510 0.088 0.000 1.354 107 N CA 0.522 53.603 53.050 0.052 0.000 0.889 107 N CB 0.915 39.433 38.487 0.052 0.000 1.285 107 N HN 0.465 nan 8.380 nan 0.000 0.503 108 A N 0.839 123.710 122.820 0.084 0.000 2.425 108 A HA 0.343 4.663 4.320 -0.001 0.000 0.242 108 A C 0.349 178.139 177.584 0.344 0.000 1.077 108 A CA 0.319 52.469 52.037 0.188 0.000 0.781 108 A CB 0.634 19.769 19.000 0.225 0.000 1.020 108 A HN 0.135 nan 8.150 nan 0.000 0.494 109 K N 0.791 121.349 120.400 0.263 0.000 2.378 109 K HA 0.350 4.670 4.320 -0.001 0.000 0.252 109 K C -0.960 175.620 176.600 -0.032 0.000 0.931 109 K CA -0.831 55.555 56.287 0.165 0.000 0.794 109 K CB 1.781 34.322 32.500 0.067 0.000 1.181 109 K HN 0.883 nan 8.250 nan 0.000 0.425 110 D N 1.254 121.534 120.400 -0.200 0.000 2.475 110 D HA 0.091 4.731 4.640 -0.001 0.000 0.286 110 D C 0.533 176.658 176.300 -0.291 0.000 1.205 110 D CA -0.228 53.552 54.000 -0.367 0.000 1.092 110 D CB 0.498 40.936 40.800 -0.605 0.000 1.147 110 D HN 0.255 nan 8.370 nan 0.000 0.575 111 K N -1.184 119.010 120.400 -0.344 0.000 2.365 111 K HA -0.037 4.282 4.320 -0.001 0.000 0.199 111 K C 0.312 176.736 176.600 -0.294 0.000 1.045 111 K CA 0.856 56.980 56.287 -0.271 0.000 0.962 111 K CB 0.073 32.427 32.500 -0.244 0.000 0.759 111 K HN 0.318 nan 8.250 nan 0.000 0.469 112 D N -0.802 119.382 120.400 -0.362 0.000 2.369 112 D HA 0.082 4.722 4.640 -0.001 0.000 0.211 112 D C 0.831 176.745 176.300 -0.643 0.000 1.077 112 D CA 0.396 54.079 54.000 -0.528 0.000 0.842 112 D CB 0.900 41.317 40.800 -0.637 0.000 0.947 112 D HN 0.280 nan 8.370 nan 0.000 0.509 113 G N 0.507 109.062 108.800 -0.408 0.000 2.148 113 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.254 113 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.254 113 G C 0.037 174.804 174.900 -0.222 0.000 0.981 113 G CA -0.311 44.617 45.100 -0.287 0.000 0.670 113 G HN 0.428 nan 8.290 nan 0.000 0.528 114 Y N 2.031 122.259 120.300 -0.120 0.000 2.465 114 Y HA 0.381 4.930 4.550 -0.001 0.000 0.331 114 Y C 1.634 177.695 175.900 0.269 0.000 1.102 114 Y CA 0.101 58.170 58.100 -0.052 0.000 1.358 114 Y CB 0.777 39.292 38.460 0.092 0.000 1.213 114 Y HN 0.289 nan 8.280 nan 0.000 0.525 115 T N 0.451 115.395 114.554 0.650 0.000 2.912 115 T HA 0.241 4.591 4.350 -0.001 0.000 0.280 115 T C -2.081 172.841 174.700 0.370 0.000 0.989 115 T CA -2.381 60.044 62.100 0.540 0.000 0.995 115 T CB 1.702 70.817 68.868 0.410 0.000 1.077 115 T HN 0.248 nan 8.240 nan 0.000 0.531 116 P HA -0.074 nan 4.420 nan 0.000 0.216 116 P C 1.595 178.929 177.300 0.056 0.000 1.150 116 P CA 0.395 63.472 63.100 -0.039 0.000 0.843 116 P CB -0.051 31.552 31.700 -0.163 0.000 0.787 117 L N -1.557 119.693 121.223 0.045 0.000 2.201 117 L HA -0.154 4.186 4.340 -0.001 0.000 0.212 117 L C 2.104 178.965 176.870 -0.016 0.000 1.105 117 L CA 1.937 56.774 54.840 -0.006 0.000 0.775 117 L CB -1.223 40.802 42.059 -0.057 0.000 0.913 117 L HN 0.025 nan 8.230 nan 0.000 0.440 118 H N -1.143 117.977 119.070 0.085 0.000 2.326 118 H HA -0.086 4.470 4.556 -0.000 0.000 0.301 118 H C 2.148 177.444 175.328 -0.053 0.000 1.081 118 H CA 2.229 58.312 56.048 0.058 0.000 1.334 118 H CB -0.126 29.738 29.762 0.170 0.000 1.385 118 H HN 0.267 nan 8.280 nan 0.000 0.504 119 L N -0.299 120.980 121.223 0.092 0.000 2.093 119 L HA -0.117 4.223 4.340 -0.001 0.000 0.208 119 L C 2.740 179.617 176.870 0.012 0.000 1.085 119 L CA 0.824 55.661 54.840 -0.004 0.000 0.755 119 L CB -0.541 41.561 42.059 0.072 0.000 0.904 119 L HN 0.331 nan 8.230 nan 0.000 0.435 120 A N 0.345 123.196 122.820 0.053 0.000 1.898 120 A HA -0.119 4.201 4.320 -0.001 0.000 0.216 120 A C 2.527 180.109 177.584 -0.003 0.000 1.181 120 A CA 1.678 53.761 52.037 0.077 0.000 0.620 120 A CB -0.656 18.391 19.000 0.078 0.000 0.819 120 A HN 0.378 nan 8.150 nan 0.000 0.442 121 A N -0.759 122.053 122.820 -0.013 0.000 2.015 121 A HA -0.093 4.226 4.320 -0.001 0.000 0.219 121 A C 2.221 179.765 177.584 -0.068 0.000 1.163 121 A CA 1.511 53.528 52.037 -0.034 0.000 0.646 121 A CB -0.407 18.581 19.000 -0.020 0.000 0.806 121 A HN 0.533 nan 8.150 nan 0.000 0.448 122 R N -0.648 119.806 120.500 -0.077 0.000 2.119 122 R HA -0.035 4.304 4.340 -0.001 0.000 0.222 122 R C 1.228 177.442 176.300 -0.144 0.000 1.088 122 R CA 1.091 57.129 56.100 -0.104 0.000 0.984 122 R CB 0.016 30.240 30.300 -0.127 0.000 0.884 122 R HN 0.374 nan 8.270 nan 0.000 0.447 123 E N -0.826 119.257 120.200 -0.194 0.000 2.385 123 E HA 0.067 4.416 4.350 -0.001 0.000 0.194 123 E C 0.791 177.104 176.600 -0.479 0.000 1.013 123 E CA 0.833 57.037 56.400 -0.327 0.000 0.866 123 E CB 0.850 30.330 29.700 -0.365 0.000 0.832 123 E HN 0.565 nan 8.360 nan 0.000 0.500 124 G N 2.052 110.635 108.800 -0.362 0.000 2.130 124 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.216 124 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.216 124 G C -0.196 174.560 174.900 -0.241 0.000 0.999 124 G CA -0.308 44.636 45.100 -0.260 0.000 0.686 124 G HN 0.244 nan 8.290 nan 0.000 0.515 125 H N 0.331 119.376 119.070 -0.041 0.000 3.008 125 H HA 0.328 4.884 4.556 -0.001 0.000 0.268 125 H C 1.444 176.756 175.328 -0.028 0.000 1.323 125 H CA -0.208 55.816 56.048 -0.040 0.000 1.401 125 H CB 1.189 30.920 29.762 -0.053 0.000 1.556 125 H HN 0.209 nan 8.280 nan 0.000 0.502 126 L N 2.787 124.055 121.223 0.075 0.000 2.093 126 L HA -0.090 4.249 4.340 -0.001 0.000 0.208 126 L C 2.085 178.979 176.870 0.040 0.000 1.085 126 L CA 1.598 56.462 54.840 0.041 0.000 0.755 126 L CB -0.154 41.920 42.059 0.025 0.000 0.904 126 L HN 0.400 nan 8.230 nan 0.000 0.435 127 E N -0.249 119.976 120.200 0.043 0.000 2.031 127 E HA -0.202 4.148 4.350 -0.001 0.000 0.193 127 E C 2.183 178.793 176.600 0.016 0.000 0.994 127 E CA 1.925 58.338 56.400 0.022 0.000 0.800 127 E CB -0.235 29.472 29.700 0.011 0.000 0.752 127 E HN 0.552 nan 8.360 nan 0.000 0.447 128 I N -0.351 120.233 120.570 0.023 0.000 2.315 128 I HA -0.233 3.936 4.170 -0.001 0.000 0.248 128 I C 2.133 178.261 176.117 0.018 0.000 1.117 128 I CA 0.488 61.794 61.300 0.010 0.000 1.404 128 I CB -0.226 37.773 38.000 -0.002 0.000 1.071 128 I HN 0.033 nan 8.210 nan 0.000 0.419 129 V N 0.914 120.848 119.914 0.034 0.000 2.324 129 V HA -0.288 3.832 4.120 -0.001 0.000 0.250 129 V C 2.554 178.655 176.094 0.011 0.000 1.060 129 V CA 1.848 64.161 62.300 0.021 0.000 1.042 129 V CB -0.598 31.240 31.823 0.024 0.000 0.650 129 V HN 0.429 nan 8.190 nan 0.000 0.450 130 E N -0.088 120.119 120.200 0.012 0.000 2.017 130 E HA -0.178 4.171 4.350 -0.001 0.000 0.193 130 E C 2.335 178.936 176.600 0.001 0.000 0.997 130 E CA 1.585 57.988 56.400 0.006 0.000 0.804 130 E CB -0.570 29.134 29.700 0.007 0.000 0.757 130 E HN 0.482 nan 8.360 nan 0.000 0.448 131 V N 1.976 121.890 119.914 -0.000 0.000 2.324 131 V HA -0.259 3.861 4.120 -0.001 0.000 0.250 131 V C 2.563 178.653 176.094 -0.006 0.000 1.060 131 V CA 1.469 63.767 62.300 -0.004 0.000 1.042 131 V CB -0.564 31.255 31.823 -0.007 0.000 0.650 131 V HN 0.216 nan 8.190 nan 0.000 0.450 132 L N -0.923 120.296 121.223 -0.006 0.000 2.093 132 L HA -0.147 4.193 4.340 -0.001 0.000 0.208 132 L C 2.341 179.207 176.870 -0.008 0.000 1.085 132 L CA 1.367 56.202 54.840 -0.009 0.000 0.755 132 L CB -0.457 41.596 42.059 -0.010 0.000 0.904 132 L HN 0.310 nan 8.230 nan 0.000 0.435 133 L N -0.535 120.685 121.223 -0.006 0.000 2.275 133 L HA -0.148 4.192 4.340 -0.001 0.000 0.215 133 L C 2.494 179.361 176.870 -0.005 0.000 1.119 133 L CA 0.775 55.611 54.840 -0.006 0.000 0.790 133 L CB -0.401 41.655 42.059 -0.005 0.000 0.919 133 L HN 0.218 nan 8.230 nan 0.000 0.443 134 K N 0.071 120.468 120.400 -0.005 0.000 2.305 134 K HA 0.080 4.399 4.320 -0.001 0.000 0.199 134 K C 1.980 178.577 176.600 -0.004 0.000 1.047 134 K CA 0.968 57.253 56.287 -0.004 0.000 0.976 134 K CB 0.172 32.669 32.500 -0.004 0.000 0.765 134 K HN 0.198 nan 8.250 nan 0.000 0.474 135 A N 0.059 122.876 122.820 -0.005 0.000 2.072 135 A HA 0.186 4.505 4.320 -0.001 0.000 0.216 135 A C 1.246 178.828 177.584 -0.004 0.000 1.156 135 A CA 1.303 53.337 52.037 -0.006 0.000 0.701 135 A CB 0.056 19.051 19.000 -0.009 0.000 0.816 135 A HN 0.332 nan 8.150 nan 0.000 0.458 136 G N -2.177 106.621 108.800 -0.003 0.000 2.147 136 G HA2 0.255 4.215 3.960 -0.001 0.000 0.128 136 G HA3 0.255 4.215 3.960 -0.001 0.000 0.128 136 G C 0.192 175.093 174.900 0.001 0.000 1.026 136 G CA -0.047 45.053 45.100 -0.001 0.000 0.693 136 G HN 1.355 nan 8.290 nan 0.000 0.499 137 A N 0.643 123.462 122.820 -0.002 0.000 2.491 137 A HA 0.480 4.799 4.320 -0.001 0.000 0.261 137 A C 0.460 178.044 177.584 -0.001 0.000 1.101 137 A CA 0.528 52.565 52.037 -0.001 0.000 0.772 137 A CB 0.290 19.285 19.000 -0.009 0.000 1.043 137 A HN 0.428 nan 8.150 nan 0.000 0.501 138 D N 3.103 123.509 120.400 0.010 0.000 2.349 138 D HA 0.139 4.779 4.640 -0.001 0.000 0.266 138 D C 1.476 177.775 176.300 -0.002 0.000 1.293 138 D CA 0.319 54.326 54.000 0.012 0.000 0.926 138 D CB 0.616 41.434 40.800 0.031 0.000 1.090 138 D HN 0.356 nan 8.370 nan 0.000 0.502 139 V N 2.378 122.284 119.914 -0.013 0.000 2.469 139 V HA -0.181 3.938 4.120 -0.001 0.000 0.251 139 V C 1.393 177.483 176.094 -0.008 0.000 1.064 139 V CA 1.205 63.491 62.300 -0.024 0.000 1.066 139 V CB -0.540 31.268 31.823 -0.025 0.000 0.667 139 V HN 0.404 nan 8.190 nan 0.000 0.461 140 N N 1.406 120.113 118.700 0.012 0.000 2.434 140 N HA 0.308 5.047 4.740 -0.001 0.000 0.196 140 N C 0.711 176.266 175.510 0.076 0.000 1.183 140 N CA 0.748 53.821 53.050 0.038 0.000 0.849 140 N CB -0.019 38.484 38.487 0.026 0.000 0.992 140 N HN 0.699 nan 8.380 nan 0.000 0.460 141 A N 0.669 123.540 122.820 0.085 0.000 2.511 141 A HA 0.122 4.441 4.320 -0.001 0.000 0.242 141 A C 0.303 178.076 177.584 0.315 0.000 1.069 141 A CA 0.201 52.347 52.037 0.183 0.000 0.763 141 A CB 0.346 19.480 19.000 0.223 0.000 1.001 141 A HN 0.245 nan 8.150 nan 0.000 0.498 142 Q N 0.982 120.940 119.800 0.264 0.000 2.340 142 Q HA 0.370 4.709 4.340 -0.001 0.000 0.268 142 Q C -0.965 175.079 176.000 0.072 0.000 1.031 142 Q CA -0.903 55.035 55.803 0.225 0.000 0.804 142 Q CB 1.914 30.727 28.738 0.126 0.000 1.286 142 Q HN 0.900 nan 8.270 nan 0.000 0.448 143 D N 0.691 121.067 120.400 -0.039 0.000 2.414 143 D HA -0.031 4.609 4.640 -0.001 0.000 0.251 143 D C 0.524 176.699 176.300 -0.209 0.000 1.252 143 D CA -0.460 53.405 54.000 -0.224 0.000 0.999 143 D CB 0.581 41.225 40.800 -0.259 0.000 1.093 143 D HN 0.517 nan 8.370 nan 0.000 0.515 144 K N -0.874 119.260 120.400 -0.444 0.000 2.589 144 K HA 0.028 4.348 4.320 -0.001 0.000 0.192 144 K C 0.153 176.371 176.600 -0.636 0.000 1.029 144 K CA 0.564 56.531 56.287 -0.534 0.000 1.031 144 K CB -0.526 31.587 32.500 -0.645 0.000 0.821 144 K HN 0.385 nan 8.250 nan 0.000 0.502 145 F N -0.158 119.739 119.950 -0.089 0.000 2.682 145 F HA 0.338 4.864 4.527 -0.001 0.000 0.308 145 F C 1.437 177.236 175.800 -0.002 0.000 1.093 145 F CA -0.054 57.923 58.000 -0.038 0.000 1.244 145 F CB 1.282 40.268 39.000 -0.023 0.000 1.052 145 F HN 0.259 nan 8.300 nan 0.000 0.573 146 G N 0.801 109.672 108.800 0.118 0.000 2.176 146 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.253 146 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.253 146 G C 0.375 175.368 174.900 0.154 0.000 0.979 146 G CA -0.270 44.895 45.100 0.109 0.000 0.641 146 G HN 0.303 nan 8.290 nan 0.000 0.530 147 K N 1.306 121.831 120.400 0.208 0.000 2.185 147 K HA 0.536 4.856 4.320 -0.001 0.000 0.271 147 K C 0.824 177.620 176.600 0.325 0.000 1.013 147 K CA 0.395 56.821 56.287 0.232 0.000 0.943 147 K CB 0.914 33.554 32.500 0.232 0.000 0.998 147 K HN 0.360 nan 8.250 nan 0.000 0.468 148 T N -1.269 113.462 114.554 0.295 0.000 2.952 148 T HA 0.273 4.622 4.350 -0.001 0.000 0.286 148 T C -2.126 172.692 174.700 0.196 0.000 1.024 148 T CA -2.241 60.039 62.100 0.299 0.000 1.029 148 T CB 1.572 70.563 68.868 0.205 0.000 1.094 148 T HN 0.172 nan 8.240 nan 0.000 0.515 149 P HA -0.080 nan 4.420 nan 0.000 0.217 149 P C 1.098 178.436 177.300 0.064 0.000 1.148 149 P CA 0.735 63.770 63.100 -0.108 0.000 0.834 149 P CB -0.127 31.435 31.700 -0.230 0.000 0.783 150 F N 1.032 120.967 119.950 -0.024 0.000 2.146 150 F HA -0.149 4.378 4.527 0.000 0.000 0.298 150 F C 1.546 177.355 175.800 0.017 0.000 1.096 150 F CA 1.569 59.566 58.000 -0.005 0.000 1.275 150 F CB -0.724 38.275 39.000 -0.001 0.000 1.008 150 F HN -0.176 nan 8.300 nan 0.000 0.480 151 D N 0.785 121.157 120.400 -0.047 0.000 2.097 151 D HA -0.187 4.452 4.640 -0.001 0.000 0.195 151 D C 2.456 178.678 176.300 -0.129 0.000 0.989 151 D CA 1.763 55.687 54.000 -0.128 0.000 0.827 151 D CB -0.654 40.176 40.800 0.050 0.000 0.966 151 D HN 0.338 nan 8.370 nan 0.000 0.456 152 L N 0.577 121.783 121.223 -0.029 0.000 2.056 152 L HA -0.066 4.273 4.340 -0.001 0.000 0.207 152 L C 2.559 179.375 176.870 -0.091 0.000 1.078 152 L CA 0.998 55.821 54.840 -0.028 0.000 0.749 152 L CB -0.596 41.488 42.059 0.041 0.000 0.901 152 L HN -0.029 nan 8.230 nan 0.000 0.433 153 A N 0.428 123.181 122.820 -0.111 0.000 1.978 153 A HA -0.178 4.142 4.320 -0.001 0.000 0.220 153 A C 2.221 179.705 177.584 -0.168 0.000 1.170 153 A CA 1.576 53.541 52.037 -0.120 0.000 0.636 153 A CB -0.583 18.368 19.000 -0.081 0.000 0.810 153 A HN 0.389 nan 8.150 nan 0.000 0.448 154 I N -0.564 119.845 120.570 -0.269 0.000 2.406 154 I HA -0.132 4.038 4.170 -0.001 0.000 0.249 154 I C 1.302 177.324 176.117 -0.160 0.000 1.122 154 I CA 0.985 62.131 61.300 -0.256 0.000 1.431 154 I CB -0.383 37.378 38.000 -0.398 0.000 1.087 154 I HN 0.183 nan 8.210 nan 0.000 0.424 155 D N 0.930 121.246 120.400 -0.140 0.000 2.310 155 D HA -0.107 4.533 4.640 -0.001 0.000 0.212 155 D C 1.237 177.487 176.300 -0.082 0.000 0.965 155 D CA 0.951 54.893 54.000 -0.096 0.000 0.879 155 D CB -0.217 40.536 40.800 -0.078 0.000 0.921 155 D HN 0.327 nan 8.370 nan 0.000 0.510 156 N N -0.681 117.965 118.700 -0.089 0.000 2.204 156 N HA 0.143 4.883 4.740 -0.001 0.000 0.219 156 N C 0.968 176.432 175.510 -0.076 0.000 1.151 156 N CA 0.433 53.435 53.050 -0.080 0.000 0.867 156 N CB 1.627 40.062 38.487 -0.087 0.000 1.043 156 N HN 0.117 nan 8.380 nan 0.000 0.516 157 G N 1.722 110.476 108.800 -0.076 0.000 2.155 157 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.257 157 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.257 157 G C -0.130 174.734 174.900 -0.062 0.000 0.983 157 G CA -0.231 44.831 45.100 -0.064 0.000 0.676 157 G HN 0.278 nan 8.290 nan 0.000 0.528 158 N N 1.120 119.777 118.700 -0.073 0.000 2.895 158 N HA 0.288 5.027 4.740 -0.001 0.000 0.277 158 N C 1.268 176.749 175.510 -0.047 0.000 1.185 158 N CA 0.444 53.456 53.050 -0.062 0.000 1.106 158 N CB 0.606 39.048 38.487 -0.074 0.000 1.422 158 N HN 0.648 nan 8.380 nan 0.000 0.521 159 E N 0.687 120.868 120.200 -0.031 0.000 2.028 159 E HA -0.127 4.223 4.350 -0.001 0.000 0.190 159 E C 0.605 177.214 176.600 0.015 0.000 0.984 159 E CA 0.821 57.215 56.400 -0.010 0.000 0.800 159 E CB 0.192 29.888 29.700 -0.006 0.000 0.758 159 E HN 0.369 nan 8.360 nan 0.000 0.448 160 D N 0.876 121.281 120.400 0.009 0.000 2.172 160 D HA -0.188 4.451 4.640 -0.001 0.000 0.196 160 D C 1.969 178.286 176.300 0.028 0.000 0.999 160 D CA 1.057 55.067 54.000 0.017 0.000 0.856 160 D CB -0.162 40.643 40.800 0.008 0.000 0.934 160 D HN 0.232 nan 8.370 nan 0.000 0.453 161 I N 0.844 121.427 120.570 0.021 0.000 2.353 161 I HA -0.174 3.995 4.170 -0.001 0.000 0.248 161 I C 2.495 178.661 176.117 0.082 0.000 1.119 161 I CA 0.677 61.997 61.300 0.033 0.000 1.417 161 I CB -0.194 37.810 38.000 0.006 0.000 1.078 161 I HN -0.087 nan 8.210 nan 0.000 0.421 162 A N 0.764 123.639 122.820 0.093 0.000 1.933 162 A HA -0.202 4.118 4.320 -0.001 0.000 0.218 162 A C 2.163 179.944 177.584 0.329 0.000 1.175 162 A CA 1.527 53.706 52.037 0.238 0.000 0.628 162 A CB -0.481 18.556 19.000 0.061 0.000 0.814 162 A HN 0.448 nan 8.150 nan 0.000 0.444 163 E N -0.319 119.981 120.200 0.167 0.000 2.072 163 E HA -0.106 4.243 4.350 -0.001 0.000 0.191 163 E C 1.922 178.558 176.600 0.060 0.000 0.985 163 E CA 1.235 57.699 56.400 0.107 0.000 0.801 163 E CB -0.281 29.458 29.700 0.064 0.000 0.750 163 E HN 0.396 nan 8.360 nan 0.000 0.452 164 V N 1.611 121.559 119.914 0.057 0.000 2.407 164 V HA -0.232 3.888 4.120 -0.001 0.000 0.248 164 V C 2.235 178.342 176.094 0.021 0.000 1.055 164 V CA 1.390 63.708 62.300 0.030 0.000 1.049 164 V CB -0.403 31.437 31.823 0.028 0.000 0.662 164 V HN 0.257 nan 8.190 nan 0.000 0.455 165 L N -0.629 120.629 121.223 0.059 0.000 2.109 165 L HA -0.151 4.189 4.340 -0.001 0.000 0.207 165 L C 2.575 179.383 176.870 -0.104 0.000 1.086 165 L CA 1.353 56.214 54.840 0.035 0.000 0.760 165 L CB -0.481 41.680 42.059 0.170 0.000 0.910 165 L HN 0.324 nan 8.230 nan 0.000 0.437 166 Q N 0.569 120.257 119.800 -0.186 0.000 2.224 166 Q HA -0.225 4.115 4.340 -0.001 0.000 0.203 166 Q C 2.039 177.926 176.000 -0.188 0.000 0.970 166 Q CA 1.493 57.068 55.803 -0.380 0.000 0.865 166 Q CB 0.110 28.622 28.738 -0.378 0.000 0.922 166 Q HN 0.138 nan 8.270 nan 0.000 0.445 167 K N -0.718 119.624 120.400 -0.097 0.000 2.116 167 K HA 0.113 4.433 4.320 -0.001 0.000 0.203 167 K C 1.687 178.252 176.600 -0.058 0.000 1.052 167 K CA 1.157 57.406 56.287 -0.063 0.000 0.952 167 K CB -0.340 32.141 32.500 -0.032 0.000 0.729 167 K HN 0.214 nan 8.250 nan 0.000 0.446 168 A N 0.456 123.244 122.820 -0.054 0.000 2.014 168 A HA 0.261 4.581 4.320 -0.001 0.000 0.218 168 A C 1.274 178.825 177.584 -0.055 0.000 1.163 168 A CA 0.996 53.008 52.037 -0.042 0.000 0.652 168 A CB -0.652 18.331 19.000 -0.028 0.000 0.808 168 A HN 0.403 nan 8.150 nan 0.000 0.449 169 A N 0.000 122.767 122.820 -0.089 0.000 2.254 169 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 169 A CA 0.000 51.979 52.037 -0.097 0.000 0.836 169 A CB 0.000 18.907 19.000 -0.156 0.000 0.831 169 A HN 0.000 nan 8.150 nan 0.000 0.486