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 2xeh_1_C DATA FIRST_RESID 13 DATA SEQUENCE DLGKKLLEAA RAGQDDEVRI LMANGADVNA KDKDGYTPLH LAAREGHLEI DATA SEQUENCE VEVLLKAGAD VNAKDKDGYT PLHLAAREGH LEIVEVLLKA GADVNAKDKD DATA SEQUENCE GYTPLHLAAR EGHLEIVEVL LKAGADVNAQ DKFGKTPFDL AIREGHEDIA 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 0.009 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 2.583 123.811 121.223 0.009 0.000 2.141 14 L HA 0.106 4.447 4.340 0.003 0.000 0.209 14 L C 2.434 179.311 176.870 0.012 0.000 1.094 14 L CA 1.495 56.340 54.840 0.009 0.000 0.763 14 L CB -0.469 41.595 42.059 0.008 0.000 0.908 14 L HN 0.618 nan 8.230 nan 0.000 0.437 15 G N 0.440 109.250 108.800 0.015 0.000 2.446 15 G HA2 -0.325 3.637 3.960 0.003 0.000 0.217 15 G HA3 -0.325 3.637 3.960 0.003 0.000 0.217 15 G C 1.703 176.618 174.900 0.024 0.000 1.168 15 G CA 0.907 46.020 45.100 0.021 0.000 0.771 15 G HN 0.301 nan 8.290 nan 0.000 0.551 16 K N 0.534 120.946 120.400 0.020 0.000 2.147 16 K HA -0.062 4.259 4.320 0.003 0.000 0.205 16 K C 2.450 179.062 176.600 0.019 0.000 1.049 16 K CA 1.264 57.564 56.287 0.021 0.000 0.936 16 K CB -0.129 32.381 32.500 0.017 0.000 0.722 16 K HN 0.247 nan 8.250 nan 0.000 0.446 17 K N 0.409 120.818 120.400 0.014 0.000 2.103 17 K HA -0.122 4.200 4.320 0.003 0.000 0.204 17 K C 2.023 178.629 176.600 0.009 0.000 1.052 17 K CA 0.923 57.216 56.287 0.009 0.000 0.945 17 K CB -0.129 32.374 32.500 0.005 0.000 0.722 17 K HN 0.064 nan 8.250 nan 0.000 0.443 18 L N 1.450 122.681 121.223 0.013 0.000 2.083 18 L HA -0.120 4.222 4.340 0.003 0.000 0.209 18 L C 1.778 178.661 176.870 0.021 0.000 1.083 18 L CA 1.459 56.307 54.840 0.013 0.000 0.752 18 L CB -0.306 41.764 42.059 0.017 0.000 0.899 18 L HN 0.122 nan 8.230 nan 0.000 0.433 19 L N -0.542 120.701 121.223 0.032 0.000 1.989 19 L HA -0.235 4.107 4.340 0.003 0.000 0.211 19 L C 2.628 179.519 176.870 0.036 0.000 1.071 19 L CA 1.725 56.593 54.840 0.046 0.000 0.749 19 L CB -0.611 41.482 42.059 0.056 0.000 0.890 19 L HN 0.345 nan 8.230 nan 0.000 0.431 20 E N 0.377 120.592 120.200 0.026 0.000 2.051 20 E HA -0.203 4.149 4.350 0.003 0.000 0.192 20 E C 2.079 178.680 176.600 0.002 0.000 0.991 20 E CA 1.565 57.976 56.400 0.018 0.000 0.799 20 E CB -0.197 29.511 29.700 0.013 0.000 0.748 20 E HN 0.354 nan 8.360 nan 0.000 0.449 21 A N 0.975 123.790 122.820 -0.008 0.000 1.908 21 A HA -0.099 4.222 4.320 0.003 0.000 0.218 21 A C 2.481 180.034 177.584 -0.052 0.000 1.181 21 A CA 2.424 54.441 52.037 -0.032 0.000 0.627 21 A CB -1.167 17.816 19.000 -0.028 0.000 0.818 21 A HN 0.424 nan 8.150 nan 0.000 0.445 22 A N -0.429 122.379 122.820 -0.019 0.000 1.877 22 A HA -0.170 4.152 4.320 0.003 0.000 0.216 22 A C 2.276 179.885 177.584 0.042 0.000 1.186 22 A CA 1.780 53.816 52.037 -0.002 0.000 0.620 22 A CB -0.533 18.486 19.000 0.032 0.000 0.822 22 A HN 0.559 nan 8.150 nan 0.000 0.443 23 R N -0.354 120.178 120.500 0.054 0.000 2.081 23 R HA -0.096 4.246 4.340 0.003 0.000 0.235 23 R C 2.090 178.466 176.300 0.127 0.000 1.131 23 R CA 1.437 57.594 56.100 0.096 0.000 0.960 23 R CB -0.364 29.970 30.300 0.056 0.000 0.856 23 R HN 0.429 nan 8.270 nan 0.000 0.436 24 A N -0.159 122.671 122.820 0.016 0.000 2.168 24 A HA 0.136 4.458 4.320 0.003 0.000 0.215 24 A C 1.318 178.769 177.584 -0.222 0.000 1.152 24 A CA 0.877 52.900 52.037 -0.023 0.000 0.716 24 A CB -0.359 18.620 19.000 -0.035 0.000 0.794 24 A HN 0.611 nan 8.150 nan 0.000 0.465 25 G N -0.707 107.750 108.800 -0.573 0.000 2.225 25 G HA2 -0.265 3.697 3.960 0.003 0.000 0.264 25 G HA3 -0.265 3.697 3.960 0.003 0.000 0.264 25 G C -0.083 174.532 174.900 -0.476 0.000 1.060 25 G CA 0.333 44.699 45.100 -1.222 0.000 0.833 25 G HN 0.646 nan 8.290 nan 0.000 0.498 26 Q N 0.174 119.817 119.800 -0.262 0.000 2.678 26 Q HA 0.332 4.674 4.340 0.003 0.000 0.222 26 Q C 0.904 176.836 176.000 -0.114 0.000 1.281 26 Q CA -0.457 55.259 55.803 -0.146 0.000 0.994 26 Q CB 0.520 29.203 28.738 -0.091 0.000 1.452 26 Q HN 0.376 nan 8.270 nan 0.000 0.570 27 D N 1.383 121.716 120.400 -0.112 0.000 2.092 27 D HA -0.197 4.445 4.640 0.003 0.000 0.193 27 D C 0.869 177.139 176.300 -0.050 0.000 0.994 27 D CA 1.393 55.348 54.000 -0.076 0.000 0.828 27 D CB 0.193 40.956 40.800 -0.061 0.000 0.963 27 D HN 0.423 nan 8.370 nan 0.000 0.450 28 D N 0.043 120.417 120.400 -0.043 0.000 2.149 28 D HA -0.146 4.496 4.640 0.003 0.000 0.198 28 D C 1.907 178.190 176.300 -0.028 0.000 0.990 28 D CA 0.857 54.839 54.000 -0.030 0.000 0.839 28 D CB -0.197 40.587 40.800 -0.026 0.000 0.948 28 D HN 0.352 nan 8.370 nan 0.000 0.460 29 E N -0.004 120.175 120.200 -0.034 0.000 2.047 29 E HA -0.126 4.225 4.350 0.003 0.000 0.191 29 E C 2.066 178.651 176.600 -0.025 0.000 0.987 29 E CA 0.725 57.108 56.400 -0.028 0.000 0.799 29 E CB 0.136 29.817 29.700 -0.033 0.000 0.752 29 E HN -0.010 nan 8.360 nan 0.000 0.449 30 V N 1.398 121.293 119.914 -0.032 0.000 2.252 30 V HA -0.329 3.793 4.120 0.003 0.000 0.249 30 V C 2.609 178.693 176.094 -0.017 0.000 1.056 30 V CA 2.372 64.657 62.300 -0.024 0.000 1.022 30 V CB -0.721 31.083 31.823 -0.032 0.000 0.641 30 V HN 0.339 nan 8.190 nan 0.000 0.445 31 R N 0.003 120.492 120.500 -0.019 0.000 2.096 31 R HA -0.186 4.155 4.340 0.003 0.000 0.240 31 R C 2.251 178.544 176.300 -0.010 0.000 1.139 31 R CA 2.227 58.319 56.100 -0.014 0.000 0.952 31 R CB -0.390 29.901 30.300 -0.015 0.000 0.854 31 R HN 0.507 nan 8.270 nan 0.000 0.436 32 I N 0.811 121.374 120.570 -0.012 0.000 2.252 32 I HA -0.282 3.889 4.170 0.003 0.000 0.245 32 I C 2.300 178.414 176.117 -0.006 0.000 1.102 32 I CA 1.014 62.309 61.300 -0.009 0.000 1.385 32 I CB -0.209 37.786 38.000 -0.010 0.000 1.064 32 I HN 0.231 nan 8.210 nan 0.000 0.414 33 L N -0.383 120.836 121.223 -0.006 0.000 2.017 33 L HA -0.246 4.096 4.340 0.003 0.000 0.208 33 L C 2.747 179.616 176.870 -0.000 0.000 1.073 33 L CA 1.185 56.023 54.840 -0.003 0.000 0.745 33 L CB -0.476 41.581 42.059 -0.002 0.000 0.894 33 L HN 0.263 nan 8.230 nan 0.000 0.432 34 M N -0.343 119.257 119.600 -0.001 0.000 2.065 34 M HA -0.211 4.271 4.480 0.003 0.000 0.259 34 M C 2.547 178.847 176.300 0.001 0.000 1.069 34 M CA 2.174 57.474 55.300 0.001 0.000 1.110 34 M CB -1.451 31.149 32.600 -0.000 0.000 1.328 34 M HN 0.309 nan 8.290 nan 0.000 0.405 35 A N 0.106 122.925 122.820 -0.001 0.000 2.131 35 A HA -0.134 4.188 4.320 0.003 0.000 0.220 35 A C 1.532 179.116 177.584 -0.000 0.000 1.158 35 A CA 1.367 53.403 52.037 -0.001 0.000 0.665 35 A CB -0.659 18.339 19.000 -0.003 0.000 0.795 35 A HN 0.628 nan 8.150 nan 0.000 0.460 36 N N -1.242 117.458 118.700 0.000 0.000 2.282 36 N HA 0.260 5.002 4.740 0.003 0.000 0.240 36 N C 0.753 176.265 175.510 0.002 0.000 1.182 36 N CA 0.751 53.802 53.050 0.001 0.000 0.874 36 N CB 0.928 39.415 38.487 -0.000 0.000 1.126 36 N HN 0.553 nan 8.380 nan 0.000 0.516 37 G N 0.533 109.335 108.800 0.003 0.000 2.144 37 G HA2 -0.234 3.727 3.960 0.003 0.000 0.218 37 G HA3 -0.234 3.727 3.960 0.003 0.000 0.218 37 G C 0.249 175.153 174.900 0.007 0.000 0.988 37 G CA -0.064 45.039 45.100 0.005 0.000 0.659 37 G HN 0.518 nan 8.290 nan 0.000 0.522 38 A N 0.328 123.152 122.820 0.007 0.000 2.520 38 A HA 0.470 4.792 4.320 0.003 0.000 0.245 38 A C 0.484 178.076 177.584 0.013 0.000 1.072 38 A CA 0.767 52.810 52.037 0.010 0.000 0.761 38 A CB 0.310 19.315 19.000 0.009 0.000 1.004 38 A HN 0.633 nan 8.150 nan 0.000 0.499 39 D N 2.515 122.925 120.400 0.017 0.000 2.338 39 D HA 0.177 4.818 4.640 0.003 0.000 0.255 39 D C 1.359 177.675 176.300 0.027 0.000 1.237 39 D CA 0.265 54.277 54.000 0.021 0.000 0.883 39 D CB 0.706 41.519 40.800 0.022 0.000 1.087 39 D HN 0.384 nan 8.370 nan 0.000 0.485 40 V N 2.047 121.976 119.914 0.026 0.000 2.720 40 V HA -0.096 4.026 4.120 0.003 0.000 0.256 40 V C 0.979 177.099 176.094 0.045 0.000 1.082 40 V CA 1.119 63.437 62.300 0.031 0.000 1.101 40 V CB -0.510 31.328 31.823 0.024 0.000 0.693 40 V HN 0.472 nan 8.190 nan 0.000 0.479 41 N N 1.255 119.982 118.700 0.046 0.000 2.321 41 N HA 0.456 5.198 4.740 0.003 0.000 0.242 41 N C 0.582 176.130 175.510 0.064 0.000 1.141 41 N CA 0.613 53.700 53.050 0.061 0.000 0.864 41 N CB 0.852 39.371 38.487 0.053 0.000 1.100 41 N HN 0.640 nan 8.380 nan 0.000 0.510 42 A N 1.055 123.910 122.820 0.058 0.000 2.520 42 A HA 0.135 4.457 4.320 0.003 0.000 0.235 42 A C 0.399 178.026 177.584 0.072 0.000 1.065 42 A CA 0.487 52.557 52.037 0.054 0.000 0.764 42 A CB 0.447 19.475 19.000 0.047 0.000 1.002 42 A HN 0.157 nan 8.150 nan 0.000 0.502 43 K N 1.203 121.637 120.400 0.056 0.000 2.324 43 K HA 0.369 4.691 4.320 0.003 0.000 0.253 43 K C -0.911 175.711 176.600 0.036 0.000 0.932 43 K CA -0.829 55.490 56.287 0.053 0.000 0.799 43 K CB 1.705 34.223 32.500 0.031 0.000 1.154 43 K HN 0.884 nan 8.250 nan 0.000 0.425 44 D N 1.376 121.801 120.400 0.042 0.000 2.478 44 D HA 0.007 4.649 4.640 0.003 0.000 0.274 44 D C 0.822 177.109 176.300 -0.022 0.000 1.234 44 D CA -0.416 53.599 54.000 0.026 0.000 1.069 44 D CB 0.523 41.362 40.800 0.066 0.000 1.113 44 D HN 0.509 nan 8.370 nan 0.000 0.571 45 K N -1.065 119.319 120.400 -0.027 0.000 2.280 45 K HA -0.134 4.187 4.320 0.003 0.000 0.202 45 K C 0.011 176.548 176.600 -0.106 0.000 1.047 45 K CA 1.235 57.491 56.287 -0.052 0.000 0.942 45 K CB -0.154 32.323 32.500 -0.037 0.000 0.739 45 K HN 0.199 nan 8.250 nan 0.000 0.457 46 D N 0.042 120.340 120.400 -0.169 0.000 2.363 46 D HA 0.113 4.755 4.640 0.003 0.000 0.214 46 D C 0.760 176.807 176.300 -0.421 0.000 1.093 46 D CA 0.674 54.482 54.000 -0.320 0.000 0.837 46 D CB 0.977 41.503 40.800 -0.457 0.000 0.948 46 D HN 0.496 nan 8.370 nan 0.000 0.507 47 G N 0.717 109.361 108.800 -0.260 0.000 2.159 47 G HA2 -0.307 3.655 3.960 0.003 0.000 0.256 47 G HA3 -0.307 3.655 3.960 0.003 0.000 0.256 47 G C 0.168 174.932 174.900 -0.226 0.000 0.977 47 G CA -0.299 44.676 45.100 -0.209 0.000 0.652 47 G HN 0.407 nan 8.290 nan 0.000 0.531 48 Y N 1.885 122.063 120.300 -0.204 0.000 2.497 48 Y HA 0.379 4.930 4.550 0.002 0.000 0.334 48 Y C 1.637 177.530 175.900 -0.012 0.000 1.199 48 Y CA 0.308 58.253 58.100 -0.259 0.000 1.425 48 Y CB 0.814 39.199 38.460 -0.125 0.000 1.291 48 Y HN 0.299 nan 8.280 nan 0.000 0.562 49 T N -0.178 114.626 114.554 0.416 0.000 2.948 49 T HA 0.270 4.622 4.350 0.003 0.000 0.285 49 T C -2.162 172.680 174.700 0.236 0.000 1.019 49 T CA -2.395 59.892 62.100 0.311 0.000 1.013 49 T CB 1.738 70.803 68.868 0.329 0.000 1.117 49 T HN 0.242 nan 8.240 nan 0.000 0.533 50 P HA -0.075 nan 4.420 nan 0.000 0.216 50 P C 1.609 178.958 177.300 0.082 0.000 1.150 50 P CA 0.413 63.568 63.100 0.093 0.000 0.843 50 P CB -0.040 31.697 31.700 0.061 0.000 0.787 51 L N -1.360 119.908 121.223 0.076 0.000 2.056 51 L HA -0.171 4.171 4.340 0.003 0.000 0.207 51 L C 2.168 179.035 176.870 -0.005 0.000 1.078 51 L CA 2.009 56.857 54.840 0.014 0.000 0.749 51 L CB -1.365 40.676 42.059 -0.030 0.000 0.901 51 L HN 0.020 nan 8.230 nan 0.000 0.433 52 H N -0.986 118.103 119.070 0.033 0.000 2.290 52 H HA -0.162 4.396 4.556 0.002 0.000 0.298 52 H C 2.175 177.420 175.328 -0.138 0.000 1.087 52 H CA 2.436 58.471 56.048 -0.021 0.000 1.291 52 H CB -0.244 29.531 29.762 0.022 0.000 1.369 52 H HN 0.278 nan 8.280 nan 0.000 0.492 53 L N -0.385 120.844 121.223 0.010 0.000 2.027 53 L HA -0.150 4.191 4.340 0.003 0.000 0.206 53 L C 2.799 179.670 176.870 0.001 0.000 1.074 53 L CA 0.895 55.699 54.840 -0.059 0.000 0.745 53 L CB -0.600 41.457 42.059 -0.003 0.000 0.898 53 L HN 0.341 nan 8.230 nan 0.000 0.433 54 A N 0.195 123.042 122.820 0.044 0.000 1.908 54 A HA -0.187 4.135 4.320 0.003 0.000 0.218 54 A C 2.514 180.075 177.584 -0.039 0.000 1.181 54 A CA 1.894 53.973 52.037 0.071 0.000 0.627 54 A CB -0.705 18.337 19.000 0.069 0.000 0.818 54 A HN 0.414 nan 8.150 nan 0.000 0.445 55 A N -0.689 122.111 122.820 -0.033 0.000 1.930 55 A HA -0.105 4.216 4.320 0.003 0.000 0.217 55 A C 2.249 179.841 177.584 0.014 0.000 1.175 55 A CA 1.522 53.539 52.037 -0.034 0.000 0.627 55 A CB -0.450 18.542 19.000 -0.015 0.000 0.815 55 A HN 0.536 nan 8.150 nan 0.000 0.443 56 R N -0.481 120.023 120.500 0.008 0.000 2.092 56 R HA -0.102 4.239 4.340 0.003 0.000 0.231 56 R C 1.363 177.708 176.300 0.075 0.000 1.119 56 R CA 1.455 57.589 56.100 0.057 0.000 0.970 56 R CB -0.061 30.219 30.300 -0.034 0.000 0.864 56 R HN 0.398 nan 8.270 nan 0.000 0.440 57 E N -1.022 119.103 120.200 -0.126 0.000 2.385 57 E HA 0.046 4.398 4.350 0.003 0.000 0.194 57 E C 0.935 177.130 176.600 -0.675 0.000 1.013 57 E CA 0.880 57.103 56.400 -0.295 0.000 0.866 57 E CB 0.685 30.173 29.700 -0.353 0.000 0.832 57 E HN 0.604 nan 8.360 nan 0.000 0.500 58 G N 1.847 110.089 108.800 -0.930 0.000 2.134 58 G HA2 -0.189 3.772 3.960 0.003 0.000 0.209 58 G HA3 -0.189 3.772 3.960 0.003 0.000 0.209 58 G C -0.122 174.391 174.900 -0.647 0.000 0.993 58 G CA -0.273 44.036 45.100 -1.319 0.000 0.669 58 G HN 0.262 nan 8.290 nan 0.000 0.519 59 H N 0.545 119.465 119.070 -0.250 0.000 3.092 59 H HA 0.312 4.869 4.556 0.002 0.000 0.263 59 H C 1.671 176.929 175.328 -0.117 0.000 1.611 59 H CA 0.157 56.118 56.048 -0.144 0.000 1.457 59 H CB 0.672 30.377 29.762 -0.095 0.000 1.731 59 H HN 0.299 nan 8.280 nan 0.000 0.532 60 L N 2.231 123.435 121.223 -0.032 0.000 2.012 60 L HA -0.153 4.188 4.340 0.003 0.000 0.210 60 L C 2.055 178.920 176.870 -0.007 0.000 1.073 60 L CA 1.782 56.601 54.840 -0.034 0.000 0.748 60 L CB -0.167 41.867 42.059 -0.041 0.000 0.891 60 L HN 0.433 nan 8.230 nan 0.000 0.431 61 E N -0.374 119.828 120.200 0.003 0.000 2.097 61 E HA -0.264 4.088 4.350 0.003 0.000 0.196 61 E C 2.235 178.834 176.600 -0.001 0.000 1.000 61 E CA 2.024 58.423 56.400 -0.002 0.000 0.804 61 E CB -0.267 29.430 29.700 -0.005 0.000 0.740 61 E HN 0.616 nan 8.360 nan 0.000 0.454 62 I N 0.322 120.897 120.570 0.009 0.000 2.353 62 I HA -0.219 3.953 4.170 0.003 0.000 0.248 62 I C 2.350 178.472 176.117 0.008 0.000 1.119 62 I CA 0.409 61.712 61.300 0.005 0.000 1.417 62 I CB -0.093 37.912 38.000 0.007 0.000 1.078 62 I HN -0.029 nan 8.210 nan 0.000 0.421 63 V N 0.962 120.882 119.914 0.009 0.000 2.255 63 V HA -0.322 3.800 4.120 0.003 0.000 0.247 63 V C 2.384 178.473 176.094 -0.007 0.000 1.051 63 V CA 2.123 64.420 62.300 -0.004 0.000 1.018 63 V CB -0.654 31.158 31.823 -0.018 0.000 0.641 63 V HN 0.442 nan 8.190 nan 0.000 0.445 64 E N -0.315 119.880 120.200 -0.008 0.000 2.058 64 E HA -0.208 4.144 4.350 0.003 0.000 0.194 64 E C 2.232 178.828 176.600 -0.006 0.000 0.997 64 E CA 1.674 58.069 56.400 -0.008 0.000 0.801 64 E CB -0.330 29.365 29.700 -0.009 0.000 0.746 64 E HN 0.434 nan 8.360 nan 0.000 0.450 65 V N 1.448 121.359 119.914 -0.005 0.000 2.282 65 V HA -0.290 3.832 4.120 0.003 0.000 0.249 65 V C 2.320 178.413 176.094 -0.002 0.000 1.057 65 V CA 1.681 63.978 62.300 -0.004 0.000 1.032 65 V CB -0.464 31.356 31.823 -0.006 0.000 0.645 65 V HN 0.266 nan 8.190 nan 0.000 0.447 66 L N -1.095 120.128 121.223 -0.000 0.000 2.056 66 L HA -0.176 4.166 4.340 0.003 0.000 0.207 66 L C 2.414 179.285 176.870 0.002 0.000 1.078 66 L CA 1.395 56.237 54.840 0.004 0.000 0.749 66 L CB -0.524 41.539 42.059 0.007 0.000 0.901 66 L HN 0.288 nan 8.230 nan 0.000 0.433 67 L N -0.197 121.024 121.223 -0.003 0.000 2.012 67 L HA -0.244 4.098 4.340 0.003 0.000 0.210 67 L C 2.711 179.580 176.870 -0.002 0.000 1.073 67 L CA 1.454 56.291 54.840 -0.005 0.000 0.748 67 L CB -0.502 41.551 42.059 -0.009 0.000 0.891 67 L HN 0.254 nan 8.230 nan 0.000 0.431 68 K N 0.014 120.413 120.400 -0.002 0.000 2.209 68 K HA -0.102 4.219 4.320 0.003 0.000 0.204 68 K C 1.818 178.418 176.600 0.001 0.000 1.048 68 K CA 1.306 57.592 56.287 -0.001 0.000 0.940 68 K CB -0.233 32.265 32.500 -0.002 0.000 0.729 68 K HN 0.284 nan 8.250 nan 0.000 0.451 69 A N 0.844 123.666 122.820 0.002 0.000 2.238 69 A HA 0.211 4.532 4.320 0.003 0.000 0.208 69 A C 1.249 178.837 177.584 0.007 0.000 1.177 69 A CA 0.738 52.778 52.037 0.004 0.000 0.804 69 A CB -0.330 18.673 19.000 0.006 0.000 0.823 69 A HN 0.411 nan 8.150 nan 0.000 0.482 70 G N -1.625 107.178 108.800 0.006 0.000 2.142 70 G HA2 0.123 4.084 3.960 0.003 0.000 0.225 70 G HA3 0.123 4.084 3.960 0.003 0.000 0.225 70 G C 0.334 175.241 174.900 0.011 0.000 1.015 70 G CA 0.179 45.284 45.100 0.008 0.000 0.716 70 G HN 1.600 nan 8.290 nan 0.000 0.508 71 A N 0.183 123.009 122.820 0.010 0.000 2.520 71 A HA 0.452 4.774 4.320 0.003 0.000 0.245 71 A C 0.681 178.272 177.584 0.012 0.000 1.072 71 A CA 0.709 52.755 52.037 0.015 0.000 0.761 71 A CB 0.297 19.304 19.000 0.011 0.000 1.004 71 A HN 0.747 nan 8.150 nan 0.000 0.499 72 D N 2.780 123.193 120.400 0.023 0.000 2.368 72 D HA 0.011 4.653 4.640 0.003 0.000 0.268 72 D C 0.943 177.246 176.300 0.006 0.000 1.298 72 D CA 0.381 54.395 54.000 0.023 0.000 0.938 72 D CB 0.706 41.532 40.800 0.042 0.000 1.101 72 D HN 0.213 nan 8.370 nan 0.000 0.509 73 V N 4.366 124.277 119.914 -0.005 0.000 2.913 73 V HA -0.099 4.023 4.120 0.003 0.000 0.260 73 V C 0.773 176.851 176.094 -0.028 0.000 1.098 73 V CA 1.259 63.543 62.300 -0.027 0.000 1.121 73 V CB -0.345 31.466 31.823 -0.020 0.000 0.714 73 V HN 0.511 nan 8.190 nan 0.000 0.487 74 N N 0.734 119.437 118.700 0.005 0.000 2.275 74 N HA 0.332 5.074 4.740 0.003 0.000 0.236 74 N C 0.278 175.836 175.510 0.079 0.000 1.154 74 N CA 0.555 53.625 53.050 0.034 0.000 0.866 74 N CB 0.746 39.256 38.487 0.038 0.000 1.093 74 N HN 0.455 nan 8.380 nan 0.000 0.515 75 A N 1.052 123.920 122.820 0.080 0.000 2.540 75 A HA 0.098 4.420 4.320 0.003 0.000 0.239 75 A C 0.419 178.209 177.584 0.343 0.000 1.061 75 A CA 0.450 52.602 52.037 0.191 0.000 0.758 75 A CB 0.334 19.475 19.000 0.236 0.000 0.991 75 A HN 0.116 nan 8.150 nan 0.000 0.502 76 K N 1.772 122.341 120.400 0.281 0.000 2.182 76 K HA 0.326 4.647 4.320 0.003 0.000 0.262 76 K C -0.529 176.148 176.600 0.128 0.000 0.957 76 K CA -0.794 55.649 56.287 0.260 0.000 0.842 76 K CB 1.381 33.973 32.500 0.153 0.000 1.099 76 K HN 0.888 nan 8.250 nan 0.000 0.438 77 D N 1.763 122.177 120.400 0.023 0.000 2.440 77 D HA -0.045 4.597 4.640 0.003 0.000 0.269 77 D C 0.845 177.049 176.300 -0.160 0.000 1.249 77 D CA -0.290 53.567 54.000 -0.239 0.000 1.055 77 D CB 0.507 40.984 40.800 -0.539 0.000 1.104 77 D HN 0.521 nan 8.370 nan 0.000 0.561 78 K N -1.192 119.061 120.400 -0.245 0.000 2.280 78 K HA -0.138 4.184 4.320 0.003 0.000 0.202 78 K C -0.005 176.525 176.600 -0.118 0.000 1.047 78 K CA 1.310 57.499 56.287 -0.164 0.000 0.942 78 K CB -0.115 32.272 32.500 -0.187 0.000 0.739 78 K HN 0.166 nan 8.250 nan 0.000 0.457 79 D N -0.188 120.133 120.400 -0.132 0.000 2.440 79 D HA 0.146 4.787 4.640 0.003 0.000 0.216 79 D C 0.635 176.966 176.300 0.052 0.000 1.150 79 D CA 0.571 54.529 54.000 -0.070 0.000 0.832 79 D CB 1.021 41.726 40.800 -0.159 0.000 0.992 79 D HN 0.464 nan 8.370 nan 0.000 0.502 80 G N 0.565 109.406 108.800 0.068 0.000 2.176 80 G HA2 -0.312 3.649 3.960 0.003 0.000 0.253 80 G HA3 -0.312 3.649 3.960 0.003 0.000 0.253 80 G C 0.140 175.135 174.900 0.159 0.000 0.979 80 G CA -0.357 44.809 45.100 0.110 0.000 0.641 80 G HN 0.416 nan 8.290 nan 0.000 0.530 81 Y N 2.277 122.546 120.300 -0.052 0.000 2.442 81 Y HA 0.381 4.933 4.550 0.003 0.000 0.330 81 Y C 1.668 177.787 175.900 0.364 0.000 1.129 81 Y CA 0.386 58.480 58.100 -0.010 0.000 1.365 81 Y CB 0.828 39.352 38.460 0.107 0.000 1.233 81 Y HN 0.305 nan 8.280 nan 0.000 0.529 82 T N 0.556 115.464 114.554 0.590 0.000 2.936 82 T HA 0.270 4.621 4.350 0.003 0.000 0.282 82 T C -2.114 172.727 174.700 0.236 0.000 1.003 82 T CA -2.316 60.031 62.100 0.412 0.000 1.005 82 T CB 1.670 70.689 68.868 0.251 0.000 1.097 82 T HN 0.255 nan 8.240 nan 0.000 0.532 83 P HA -0.049 nan 4.420 nan 0.000 0.218 83 P C 1.636 178.936 177.300 0.001 0.000 1.148 83 P CA 0.323 63.342 63.100 -0.135 0.000 0.822 83 P CB -0.056 31.495 31.700 -0.249 0.000 0.784 84 L N -1.165 120.045 121.223 -0.022 0.000 2.083 84 L HA -0.178 4.163 4.340 0.003 0.000 0.209 84 L C 2.124 178.957 176.870 -0.061 0.000 1.083 84 L CA 2.012 56.817 54.840 -0.058 0.000 0.752 84 L CB -1.390 40.601 42.059 -0.114 0.000 0.899 84 L HN 0.028 nan 8.230 nan 0.000 0.433 85 H N -1.036 118.014 119.070 -0.033 0.000 2.319 85 H HA -0.157 4.401 4.556 0.002 0.000 0.299 85 H C 2.203 177.517 175.328 -0.023 0.000 1.092 85 H CA 2.340 58.321 56.048 -0.111 0.000 1.302 85 H CB -0.189 29.357 29.762 -0.360 0.000 1.373 85 H HN 0.290 nan 8.280 nan 0.000 0.497 86 L N -0.366 120.990 121.223 0.221 0.000 2.017 86 L HA -0.165 4.177 4.340 0.003 0.000 0.208 86 L C 2.757 179.693 176.870 0.109 0.000 1.073 86 L CA 0.942 55.905 54.840 0.205 0.000 0.745 86 L CB -0.519 41.665 42.059 0.208 0.000 0.894 86 L HN 0.349 nan 8.230 nan 0.000 0.432 87 A N -0.120 122.749 122.820 0.081 0.000 1.930 87 A HA -0.120 4.202 4.320 0.003 0.000 0.217 87 A C 2.486 180.057 177.584 -0.021 0.000 1.175 87 A CA 1.630 53.707 52.037 0.066 0.000 0.627 87 A CB -0.595 18.438 19.000 0.056 0.000 0.815 87 A HN 0.409 nan 8.150 nan 0.000 0.443 88 A N -0.453 122.361 122.820 -0.011 0.000 1.929 88 A HA -0.099 4.223 4.320 0.003 0.000 0.216 88 A C 2.250 179.857 177.584 0.038 0.000 1.176 88 A CA 1.495 53.521 52.037 -0.018 0.000 0.628 88 A CB -0.447 18.543 19.000 -0.017 0.000 0.816 88 A HN 0.526 nan 8.150 nan 0.000 0.444 89 R N -0.449 120.089 120.500 0.063 0.000 2.075 89 R HA -0.105 4.236 4.340 0.003 0.000 0.232 89 R C 1.427 177.793 176.300 0.111 0.000 1.126 89 R CA 1.464 57.633 56.100 0.114 0.000 0.963 89 R CB -0.113 30.258 30.300 0.117 0.000 0.858 89 R HN 0.374 nan 8.270 nan 0.000 0.435 90 E N -0.732 119.433 120.200 -0.057 0.000 2.358 90 E HA 0.013 4.364 4.350 0.003 0.000 0.195 90 E C 0.919 177.165 176.600 -0.589 0.000 1.010 90 E CA 0.904 57.157 56.400 -0.244 0.000 0.856 90 E CB 0.404 29.913 29.700 -0.317 0.000 0.795 90 E HN 0.635 nan 8.360 nan 0.000 0.504 91 G N 1.879 110.234 108.800 -0.742 0.000 2.132 91 G HA2 -0.210 3.752 3.960 0.003 0.000 0.228 91 G HA3 -0.210 3.752 3.960 0.003 0.000 0.228 91 G C -0.137 174.395 174.900 -0.613 0.000 1.000 91 G CA -0.170 44.223 45.100 -1.178 0.000 0.693 91 G HN 0.276 nan 8.290 nan 0.000 0.515 92 H N 0.372 119.297 119.070 -0.241 0.000 2.982 92 H HA 0.300 4.858 4.556 0.002 0.000 0.261 92 H C 1.624 176.877 175.328 -0.126 0.000 1.603 92 H CA 0.068 56.022 56.048 -0.155 0.000 1.398 92 H CB 0.788 30.477 29.762 -0.120 0.000 1.693 92 H HN 0.279 nan 8.280 nan 0.000 0.535 93 L N 2.836 124.039 121.223 -0.034 0.000 2.012 93 L HA -0.177 4.164 4.340 0.003 0.000 0.210 93 L C 1.686 178.547 176.870 -0.015 0.000 1.073 93 L CA 1.835 56.651 54.840 -0.040 0.000 0.748 93 L CB -0.099 41.934 42.059 -0.045 0.000 0.891 93 L HN 0.324 nan 8.230 nan 0.000 0.431 94 E N -0.160 120.037 120.200 -0.005 0.000 2.118 94 E HA -0.205 4.147 4.350 0.003 0.000 0.195 94 E C 2.216 178.810 176.600 -0.011 0.000 0.992 94 E CA 1.863 58.258 56.400 -0.009 0.000 0.804 94 E CB -0.372 29.322 29.700 -0.011 0.000 0.741 94 E HN 0.581 nan 8.360 nan 0.000 0.458 95 I N -0.071 120.497 120.570 -0.003 0.000 2.315 95 I HA -0.223 3.948 4.170 0.003 0.000 0.248 95 I C 2.023 178.135 176.117 -0.009 0.000 1.117 95 I CA 0.529 61.823 61.300 -0.010 0.000 1.404 95 I CB -0.139 37.855 38.000 -0.010 0.000 1.071 95 I HN 0.015 nan 8.210 nan 0.000 0.419 96 V N 0.974 120.884 119.914 -0.007 0.000 2.255 96 V HA -0.327 3.794 4.120 0.003 0.000 0.247 96 V C 2.363 178.443 176.094 -0.023 0.000 1.051 96 V CA 2.091 64.378 62.300 -0.021 0.000 1.018 96 V CB -0.630 31.176 31.823 -0.029 0.000 0.641 96 V HN 0.443 nan 8.190 nan 0.000 0.445 97 E N -0.396 119.793 120.200 -0.019 0.000 2.038 97 E HA -0.210 4.142 4.350 0.003 0.000 0.195 97 E C 2.229 178.819 176.600 -0.018 0.000 1.000 97 E CA 1.718 58.107 56.400 -0.018 0.000 0.803 97 E CB -0.303 29.388 29.700 -0.015 0.000 0.750 97 E HN 0.427 nan 8.360 nan 0.000 0.448 98 V N 1.298 121.201 119.914 -0.017 0.000 2.332 98 V HA -0.265 3.856 4.120 0.003 0.000 0.248 98 V C 2.261 178.343 176.094 -0.019 0.000 1.055 98 V CA 1.511 63.801 62.300 -0.017 0.000 1.038 98 V CB -0.401 31.412 31.823 -0.017 0.000 0.651 98 V HN 0.262 nan 8.190 nan 0.000 0.450 99 L N -1.064 120.145 121.223 -0.023 0.000 2.027 99 L HA -0.170 4.172 4.340 0.003 0.000 0.206 99 L C 2.401 179.255 176.870 -0.027 0.000 1.074 99 L CA 1.440 56.263 54.840 -0.028 0.000 0.745 99 L CB -0.525 41.513 42.059 -0.035 0.000 0.898 99 L HN 0.279 nan 8.230 nan 0.000 0.433 100 L N -0.063 121.144 121.223 -0.027 0.000 2.012 100 L HA -0.273 4.069 4.340 0.003 0.000 0.210 100 L C 2.754 179.613 176.870 -0.019 0.000 1.073 100 L CA 1.511 56.336 54.840 -0.025 0.000 0.748 100 L CB -0.545 41.499 42.059 -0.025 0.000 0.891 100 L HN 0.278 nan 8.230 nan 0.000 0.431 101 K N 0.406 120.796 120.400 -0.016 0.000 2.113 101 K HA -0.210 4.112 4.320 0.003 0.000 0.208 101 K C 1.775 178.368 176.600 -0.012 0.000 1.047 101 K CA 1.542 57.821 56.287 -0.013 0.000 0.928 101 K CB -0.071 32.422 32.500 -0.012 0.000 0.716 101 K HN 0.319 nan 8.250 nan 0.000 0.446 102 A N -0.246 122.566 122.820 -0.013 0.000 2.238 102 A HA 0.195 4.517 4.320 0.003 0.000 0.208 102 A C 1.175 178.753 177.584 -0.011 0.000 1.177 102 A CA 0.860 52.890 52.037 -0.012 0.000 0.804 102 A CB -0.153 18.838 19.000 -0.013 0.000 0.823 102 A HN 0.577 nan 8.150 nan 0.000 0.482 103 G N -2.160 106.633 108.800 -0.012 0.000 2.154 103 G HA2 0.174 4.136 3.960 0.003 0.000 0.186 103 G HA3 0.174 4.136 3.960 0.003 0.000 0.186 103 G C 0.390 175.283 174.900 -0.012 0.000 1.000 103 G CA 0.005 45.099 45.100 -0.010 0.000 0.664 103 G HN 1.551 nan 8.290 nan 0.000 0.513 104 A N 0.396 123.204 122.820 -0.020 0.000 2.567 104 A HA 0.400 4.722 4.320 0.003 0.000 0.240 104 A C 0.605 178.173 177.584 -0.026 0.000 1.053 104 A CA 0.970 52.991 52.037 -0.026 0.000 0.755 104 A CB 0.222 19.199 19.000 -0.039 0.000 0.978 104 A HN 0.619 nan 8.150 nan 0.000 0.507 105 D N 2.829 123.216 120.400 -0.021 0.000 2.348 105 D HA 0.065 4.707 4.640 0.003 0.000 0.259 105 D C 0.981 177.254 176.300 -0.045 0.000 1.296 105 D CA 0.191 54.180 54.000 -0.018 0.000 0.931 105 D CB 0.659 41.462 40.800 0.004 0.000 1.067 105 D HN 0.196 nan 8.370 nan 0.000 0.503 106 V N 4.427 124.315 119.914 -0.043 0.000 2.867 106 V HA -0.137 3.985 4.120 0.003 0.000 0.260 106 V C 0.881 176.938 176.094 -0.061 0.000 1.099 106 V CA 1.336 63.600 62.300 -0.060 0.000 1.122 106 V CB -0.322 31.476 31.823 -0.041 0.000 0.708 106 V HN 0.525 nan 8.190 nan 0.000 0.490 107 N N 0.393 119.073 118.700 -0.032 0.000 2.282 107 N HA 0.302 5.044 4.740 0.003 0.000 0.240 107 N C 0.282 175.806 175.510 0.024 0.000 1.182 107 N CA 0.535 53.584 53.050 -0.002 0.000 0.874 107 N CB 0.799 39.294 38.487 0.013 0.000 1.126 107 N HN 0.430 nan 8.380 nan 0.000 0.516 108 A N 1.165 123.986 122.820 0.002 0.000 2.540 108 A HA 0.115 4.437 4.320 0.003 0.000 0.239 108 A C 0.391 178.106 177.584 0.218 0.000 1.061 108 A CA 0.471 52.564 52.037 0.094 0.000 0.758 108 A CB 0.337 19.402 19.000 0.109 0.000 0.991 108 A HN 0.110 nan 8.150 nan 0.000 0.502 109 K N 1.798 122.321 120.400 0.204 0.000 2.221 109 K HA 0.343 4.665 4.320 0.003 0.000 0.258 109 K C -0.605 176.067 176.600 0.121 0.000 0.944 109 K CA -0.815 55.581 56.287 0.182 0.000 0.823 109 K CB 1.442 33.992 32.500 0.084 0.000 1.113 109 K HN 0.884 nan 8.250 nan 0.000 0.431 110 D N 1.653 122.070 120.400 0.027 0.000 2.440 110 D HA -0.029 4.613 4.640 0.003 0.000 0.269 110 D C 0.826 177.148 176.300 0.035 0.000 1.249 110 D CA -0.354 53.643 54.000 -0.005 0.000 1.055 110 D CB 0.509 41.303 40.800 -0.011 0.000 1.104 110 D HN 0.516 nan 8.370 nan 0.000 0.561 111 K N -1.101 119.330 120.400 0.052 0.000 2.280 111 K HA -0.129 4.193 4.320 0.003 0.000 0.202 111 K C 0.049 176.632 176.600 -0.030 0.000 1.047 111 K CA 1.210 57.503 56.287 0.010 0.000 0.942 111 K CB -0.127 32.377 32.500 0.007 0.000 0.739 111 K HN 0.173 nan 8.250 nan 0.000 0.457 112 D N 0.036 120.428 120.400 -0.014 0.000 2.363 112 D HA 0.116 4.758 4.640 0.003 0.000 0.214 112 D C 0.797 176.884 176.300 -0.354 0.000 1.093 112 D CA 0.691 54.599 54.000 -0.152 0.000 0.837 112 D CB 0.961 41.746 40.800 -0.026 0.000 0.948 112 D HN 0.495 nan 8.370 nan 0.000 0.507 113 G N 0.590 109.261 108.800 -0.215 0.000 2.176 113 G HA2 -0.312 3.650 3.960 0.003 0.000 0.253 113 G HA3 -0.312 3.650 3.960 0.003 0.000 0.253 113 G C 0.056 174.770 174.900 -0.310 0.000 0.979 113 G CA -0.323 44.631 45.100 -0.243 0.000 0.641 113 G HN 0.362 nan 8.290 nan 0.000 0.530 114 Y N 2.277 122.466 120.300 -0.184 0.000 2.442 114 Y HA 0.407 4.959 4.550 0.003 0.000 0.330 114 Y C 1.629 177.598 175.900 0.115 0.000 1.129 114 Y CA 0.651 58.623 58.100 -0.213 0.000 1.365 114 Y CB 0.792 39.184 38.460 -0.113 0.000 1.233 114 Y HN 0.302 nan 8.280 nan 0.000 0.529 115 T N 0.412 115.259 114.554 0.489 0.000 2.923 115 T HA 0.306 4.657 4.350 0.003 0.000 0.281 115 T C -2.100 172.726 174.700 0.211 0.000 0.995 115 T CA -2.349 59.978 62.100 0.379 0.000 0.985 115 T CB 1.713 70.761 68.868 0.299 0.000 1.114 115 T HN 0.231 nan 8.240 nan 0.000 0.548 116 P HA -0.009 nan 4.420 nan 0.000 0.218 116 P C 1.649 178.954 177.300 0.009 0.000 1.149 116 P CA 0.259 63.273 63.100 -0.144 0.000 0.817 116 P CB -0.050 31.495 31.700 -0.258 0.000 0.785 117 L N -1.088 120.144 121.223 0.015 0.000 2.046 117 L HA -0.190 4.151 4.340 0.003 0.000 0.208 117 L C 2.171 179.057 176.870 0.027 0.000 1.077 117 L CA 2.047 56.885 54.840 -0.003 0.000 0.747 117 L CB -1.367 40.660 42.059 -0.053 0.000 0.896 117 L HN 0.023 nan 8.230 nan 0.000 0.432 118 H N -1.018 118.117 119.070 0.109 0.000 2.289 118 H HA -0.192 4.366 4.556 0.002 0.000 0.296 118 H C 2.175 177.577 175.328 0.123 0.000 1.091 118 H CA 2.456 58.606 56.048 0.170 0.000 1.274 118 H CB -0.264 29.693 29.762 0.324 0.000 1.364 118 H HN 0.288 nan 8.280 nan 0.000 0.490 119 L N -0.431 120.928 121.223 0.226 0.000 2.027 119 L HA -0.139 4.203 4.340 0.003 0.000 0.206 119 L C 2.816 179.734 176.870 0.080 0.000 1.074 119 L CA 0.824 55.732 54.840 0.114 0.000 0.745 119 L CB -0.605 41.505 42.059 0.085 0.000 0.898 119 L HN 0.345 nan 8.230 nan 0.000 0.433 120 A N 0.306 123.172 122.820 0.077 0.000 1.883 120 A HA -0.216 4.105 4.320 0.003 0.000 0.217 120 A C 2.525 180.099 177.584 -0.015 0.000 1.186 120 A CA 2.015 54.092 52.037 0.067 0.000 0.624 120 A CB -0.744 18.287 19.000 0.053 0.000 0.822 120 A HN 0.415 nan 8.150 nan 0.000 0.444 121 A N -0.736 122.089 122.820 0.009 0.000 1.898 121 A HA -0.120 4.202 4.320 0.003 0.000 0.216 121 A C 2.261 179.865 177.584 0.033 0.000 1.181 121 A CA 1.579 53.614 52.037 -0.003 0.000 0.620 121 A CB -0.483 18.535 19.000 0.030 0.000 0.819 121 A HN 0.539 nan 8.150 nan 0.000 0.442 122 R N -0.444 120.103 120.500 0.079 0.000 2.081 122 R HA -0.131 4.210 4.340 0.003 0.000 0.235 122 R C 1.511 177.865 176.300 0.089 0.000 1.131 122 R CA 1.577 57.752 56.100 0.124 0.000 0.960 122 R CB -0.116 30.245 30.300 0.101 0.000 0.856 122 R HN 0.408 nan 8.270 nan 0.000 0.436 123 E N -0.952 119.187 120.200 -0.102 0.000 2.358 123 E HA 0.012 4.363 4.350 0.003 0.000 0.195 123 E C 0.981 177.199 176.600 -0.636 0.000 1.010 123 E CA 0.926 57.152 56.400 -0.289 0.000 0.856 123 E CB 0.408 29.892 29.700 -0.361 0.000 0.795 123 E HN 0.628 nan 8.360 nan 0.000 0.504 124 G N 1.829 110.119 108.800 -0.850 0.000 2.132 124 G HA2 -0.202 3.759 3.960 0.003 0.000 0.228 124 G HA3 -0.202 3.759 3.960 0.003 0.000 0.228 124 G C -0.160 174.401 174.900 -0.564 0.000 1.000 124 G CA -0.205 44.197 45.100 -1.163 0.000 0.693 124 G HN 0.264 nan 8.290 nan 0.000 0.515 125 H N 0.421 119.348 119.070 -0.237 0.000 3.014 125 H HA 0.317 4.875 4.556 0.002 0.000 0.266 125 H C 1.560 176.821 175.328 -0.112 0.000 1.455 125 H CA 0.050 56.012 56.048 -0.143 0.000 1.402 125 H CB 0.936 30.631 29.762 -0.111 0.000 1.626 125 H HN 0.271 nan 8.280 nan 0.000 0.520 126 L N 3.075 124.295 121.223 -0.006 0.000 1.994 126 L HA -0.157 4.185 4.340 0.003 0.000 0.208 126 L C 1.720 178.594 176.870 0.006 0.000 1.071 126 L CA 1.809 56.642 54.840 -0.012 0.000 0.745 126 L CB -0.166 41.884 42.059 -0.015 0.000 0.892 126 L HN 0.335 nan 8.230 nan 0.000 0.431 127 E N -0.025 120.181 120.200 0.010 0.000 2.097 127 E HA -0.240 4.112 4.350 0.003 0.000 0.196 127 E C 2.203 178.801 176.600 -0.003 0.000 1.000 127 E CA 2.103 58.504 56.400 0.001 0.000 0.804 127 E CB -0.428 29.270 29.700 -0.004 0.000 0.740 127 E HN 0.589 nan 8.360 nan 0.000 0.454 128 I N -0.078 120.493 120.570 0.001 0.000 2.252 128 I HA -0.233 3.938 4.170 0.003 0.000 0.245 128 I C 2.077 178.193 176.117 -0.001 0.000 1.102 128 I CA 0.581 61.876 61.300 -0.008 0.000 1.385 128 I CB -0.189 37.803 38.000 -0.014 0.000 1.064 128 I HN 0.015 nan 8.210 nan 0.000 0.414 129 V N 0.958 120.877 119.914 0.008 0.000 2.282 129 V HA -0.329 3.792 4.120 0.003 0.000 0.249 129 V C 2.366 178.459 176.094 -0.001 0.000 1.057 129 V CA 2.098 64.399 62.300 0.002 0.000 1.032 129 V CB -0.635 31.189 31.823 0.002 0.000 0.645 129 V HN 0.450 nan 8.190 nan 0.000 0.447 130 E N -0.463 119.737 120.200 0.000 0.000 2.077 130 E HA -0.189 4.163 4.350 0.003 0.000 0.193 130 E C 2.225 178.822 176.600 -0.006 0.000 0.989 130 E CA 1.544 57.944 56.400 -0.001 0.000 0.800 130 E CB -0.234 29.466 29.700 0.001 0.000 0.746 130 E HN 0.445 nan 8.360 nan 0.000 0.452 131 V N 1.357 121.266 119.914 -0.009 0.000 2.343 131 V HA -0.254 3.868 4.120 0.003 0.000 0.247 131 V C 2.247 178.332 176.094 -0.016 0.000 1.051 131 V CA 1.445 63.737 62.300 -0.013 0.000 1.036 131 V CB -0.383 31.430 31.823 -0.016 0.000 0.654 131 V HN 0.277 nan 8.190 nan 0.000 0.451 132 L N -0.921 120.292 121.223 -0.017 0.000 2.083 132 L HA -0.171 4.170 4.340 0.003 0.000 0.209 132 L C 2.395 179.254 176.870 -0.019 0.000 1.083 132 L CA 1.385 56.211 54.840 -0.023 0.000 0.752 132 L CB -0.523 41.521 42.059 -0.026 0.000 0.899 132 L HN 0.300 nan 8.230 nan 0.000 0.433 133 L N -0.294 120.921 121.223 -0.013 0.000 2.046 133 L HA -0.236 4.106 4.340 0.003 0.000 0.208 133 L C 2.648 179.511 176.870 -0.010 0.000 1.077 133 L CA 1.439 56.273 54.840 -0.011 0.000 0.747 133 L CB -0.481 41.575 42.059 -0.005 0.000 0.896 133 L HN 0.228 nan 8.230 nan 0.000 0.432 134 K N 0.041 120.435 120.400 -0.010 0.000 2.147 134 K HA -0.122 4.200 4.320 0.003 0.000 0.205 134 K C 1.862 178.456 176.600 -0.011 0.000 1.049 134 K CA 1.321 57.602 56.287 -0.009 0.000 0.936 134 K CB -0.177 32.318 32.500 -0.009 0.000 0.722 134 K HN 0.278 nan 8.250 nan 0.000 0.446 135 A N 0.428 123.240 122.820 -0.014 0.000 2.238 135 A HA 0.198 4.519 4.320 0.003 0.000 0.208 135 A C 0.986 178.561 177.584 -0.014 0.000 1.177 135 A CA 0.703 52.731 52.037 -0.015 0.000 0.804 135 A CB -0.208 18.780 19.000 -0.020 0.000 0.823 135 A HN 0.389 nan 8.150 nan 0.000 0.482 136 G N -1.435 107.357 108.800 -0.013 0.000 2.255 136 G HA2 0.186 4.148 3.960 0.003 0.000 0.239 136 G HA3 0.186 4.148 3.960 0.003 0.000 0.239 136 G C 0.197 175.089 174.900 -0.013 0.000 1.083 136 G CA 0.102 45.195 45.100 -0.011 0.000 0.826 136 G HN 1.501 nan 8.290 nan 0.000 0.493 137 A N 0.015 122.825 122.820 -0.016 0.000 2.440 137 A HA 0.546 4.868 4.320 0.003 0.000 0.251 137 A C 0.448 178.022 177.584 -0.016 0.000 1.089 137 A CA 0.336 52.362 52.037 -0.018 0.000 0.779 137 A CB 0.551 19.537 19.000 -0.024 0.000 1.022 137 A HN 0.540 nan 8.150 nan 0.000 0.492 138 D N 2.479 122.872 120.400 -0.011 0.000 2.374 138 D HA 0.206 4.848 4.640 0.003 0.000 0.240 138 D C 1.349 177.635 176.300 -0.023 0.000 1.229 138 D CA 0.116 54.111 54.000 -0.008 0.000 0.895 138 D CB 0.746 41.551 40.800 0.008 0.000 1.046 138 D HN 0.347 nan 8.370 nan 0.000 0.498 139 V N 2.047 121.946 119.914 -0.026 0.000 2.867 139 V HA -0.102 4.020 4.120 0.003 0.000 0.260 139 V C 1.166 177.244 176.094 -0.026 0.000 1.099 139 V CA 1.075 63.356 62.300 -0.032 0.000 1.122 139 V CB -0.451 31.360 31.823 -0.020 0.000 0.708 139 V HN 0.377 nan 8.190 nan 0.000 0.490 140 N N 1.202 119.894 118.700 -0.012 0.000 2.336 140 N HA 0.317 5.059 4.740 0.003 0.000 0.189 140 N C 0.878 176.410 175.510 0.037 0.000 1.113 140 N CA 0.781 53.835 53.050 0.006 0.000 0.858 140 N CB 0.288 38.775 38.487 -0.000 0.000 0.970 140 N HN 0.658 nan 8.380 nan 0.000 0.471 141 A N 1.052 123.900 122.820 0.046 0.000 2.511 141 A HA 0.105 4.426 4.320 0.003 0.000 0.242 141 A C 0.234 177.954 177.584 0.226 0.000 1.069 141 A CA 0.233 52.344 52.037 0.124 0.000 0.763 141 A CB 0.221 19.325 19.000 0.172 0.000 1.001 141 A HN 0.212 nan 8.150 nan 0.000 0.498 142 Q N 1.150 121.047 119.800 0.161 0.000 2.312 142 Q HA 0.392 4.733 4.340 0.003 0.000 0.263 142 Q C -0.814 175.153 176.000 -0.055 0.000 0.995 142 Q CA -0.946 54.931 55.803 0.123 0.000 0.853 142 Q CB 1.854 30.627 28.738 0.058 0.000 1.300 142 Q HN 0.889 nan 8.270 nan 0.000 0.448 143 D N 0.749 121.018 120.400 -0.220 0.000 2.447 143 D HA -0.024 4.617 4.640 0.003 0.000 0.265 143 D C 0.673 176.725 176.300 -0.412 0.000 1.250 143 D CA -0.491 53.172 54.000 -0.563 0.000 1.046 143 D CB 0.557 40.730 40.800 -1.045 0.000 1.095 143 D HN 0.553 nan 8.370 nan 0.000 0.555 144 K N -0.885 119.152 120.400 -0.605 0.000 2.515 144 K HA -0.046 4.276 4.320 0.003 0.000 0.196 144 K C 0.612 176.904 176.600 -0.513 0.000 1.038 144 K CA 0.883 56.844 56.287 -0.542 0.000 0.967 144 K CB -0.541 31.583 32.500 -0.626 0.000 0.780 144 K HN 0.403 nan 8.250 nan 0.000 0.483 145 F N 0.589 120.470 119.950 -0.115 0.000 2.639 145 F HA 0.316 4.844 4.527 0.002 0.000 0.302 145 F C 1.244 177.030 175.800 -0.024 0.000 1.097 145 F CA -0.149 57.823 58.000 -0.046 0.000 1.294 145 F CB 1.016 40.004 39.000 -0.019 0.000 1.027 145 F HN 0.246 nan 8.300 nan 0.000 0.550 146 G N 0.757 109.602 108.800 0.074 0.000 2.168 146 G HA2 -0.284 3.678 3.960 0.003 0.000 0.257 146 G HA3 -0.284 3.678 3.960 0.003 0.000 0.257 146 G C 0.195 175.165 174.900 0.117 0.000 0.997 146 G CA -0.133 45.011 45.100 0.074 0.000 0.708 146 G HN 0.143 nan 8.290 nan 0.000 0.520 147 K N 1.566 122.058 120.400 0.152 0.000 2.234 147 K HA 0.462 4.784 4.320 0.003 0.000 0.282 147 K C 1.035 177.814 176.600 0.298 0.000 1.039 147 K CA 0.358 56.769 56.287 0.207 0.000 0.928 147 K CB 1.200 33.847 32.500 0.246 0.000 1.039 147 K HN 0.493 nan 8.250 nan 0.000 0.470 148 T N -0.545 114.163 114.554 0.257 0.000 2.881 148 T HA 0.256 4.608 4.350 0.003 0.000 0.278 148 T C -1.793 172.975 174.700 0.113 0.000 0.982 148 T CA -1.827 60.396 62.100 0.205 0.000 0.989 148 T CB 1.078 70.033 68.868 0.145 0.000 1.058 148 T HN 0.115 nan 8.240 nan 0.000 0.529 149 P HA -0.038 nan 4.420 nan 0.000 0.216 149 P C 1.249 178.592 177.300 0.071 0.000 1.150 149 P CA 0.704 63.733 63.100 -0.118 0.000 0.837 149 P CB -0.157 31.421 31.700 -0.204 0.000 0.786 150 F N 1.075 121.012 119.950 -0.021 0.000 2.126 150 F HA -0.220 4.309 4.527 0.003 0.000 0.299 150 F C 1.673 177.496 175.800 0.038 0.000 1.096 150 F CA 1.737 59.744 58.000 0.012 0.000 1.255 150 F CB -0.687 38.315 39.000 0.004 0.000 0.997 150 F HN -0.165 nan 8.300 nan 0.000 0.479 151 D N 0.734 121.226 120.400 0.153 0.000 2.092 151 D HA -0.214 4.428 4.640 0.003 0.000 0.193 151 D C 2.484 178.782 176.300 -0.003 0.000 0.994 151 D CA 1.830 55.869 54.000 0.065 0.000 0.828 151 D CB -0.702 40.193 40.800 0.159 0.000 0.963 151 D HN 0.337 nan 8.370 nan 0.000 0.450 152 L N 0.634 121.906 121.223 0.082 0.000 2.046 152 L HA -0.152 4.189 4.340 0.003 0.000 0.208 152 L C 2.597 179.481 176.870 0.024 0.000 1.077 152 L CA 1.109 56.007 54.840 0.097 0.000 0.747 152 L CB -0.562 41.623 42.059 0.210 0.000 0.896 152 L HN -0.016 nan 8.230 nan 0.000 0.432 153 A N 0.495 123.306 122.820 -0.015 0.000 1.908 153 A HA -0.199 4.122 4.320 0.003 0.000 0.218 153 A C 2.210 179.695 177.584 -0.166 0.000 1.181 153 A CA 1.598 53.619 52.037 -0.027 0.000 0.627 153 A CB -0.634 18.326 19.000 -0.066 0.000 0.818 153 A HN 0.360 nan 8.150 nan 0.000 0.445 154 I N -1.248 119.141 120.570 -0.301 0.000 2.315 154 I HA -0.217 3.955 4.170 0.003 0.000 0.248 154 I C 2.539 178.544 176.117 -0.187 0.000 1.117 154 I CA 1.281 62.405 61.300 -0.294 0.000 1.404 154 I CB -0.323 37.455 38.000 -0.370 0.000 1.071 154 I HN 0.270 nan 8.210 nan 0.000 0.419 155 R N 0.721 121.138 120.500 -0.138 0.000 2.316 155 R HA -0.061 4.280 4.340 0.003 0.000 0.202 155 R C 0.885 177.101 176.300 -0.140 0.000 1.029 155 R CA 0.649 56.687 56.100 -0.103 0.000 1.018 155 R CB 0.095 30.366 30.300 -0.048 0.000 0.888 155 R HN 0.373 nan 8.270 nan 0.000 0.471 156 E N -1.048 119.017 120.200 -0.226 0.000 2.603 156 E HA 0.165 4.516 4.350 0.003 0.000 0.211 156 E C 0.836 177.065 176.600 -0.618 0.000 0.995 156 E CA 0.410 56.564 56.400 -0.411 0.000 0.990 156 E CB 1.176 30.581 29.700 -0.492 0.000 1.036 156 E HN 0.308 nan 8.360 nan 0.000 0.475 157 G N 2.429 111.007 108.800 -0.370 0.000 2.175 157 G HA2 -0.281 3.681 3.960 0.003 0.000 0.265 157 G HA3 -0.281 3.681 3.960 0.003 0.000 0.265 157 G C 0.149 174.913 174.900 -0.226 0.000 0.979 157 G CA 0.212 45.152 45.100 -0.267 0.000 0.663 157 G HN 0.387 nan 8.290 nan 0.000 0.533 158 H N 1.198 120.217 119.070 -0.084 0.000 3.392 158 H HA 0.204 4.762 4.556 0.002 0.000 0.253 158 H C 1.575 176.857 175.328 -0.077 0.000 1.682 158 H CA 0.691 56.694 56.048 -0.075 0.000 1.535 158 H CB -0.022 29.694 29.762 -0.077 0.000 1.823 158 H HN 0.650 nan 8.280 nan 0.000 0.576 159 E N 1.039 121.257 120.200 0.030 0.000 2.106 159 E HA -0.133 4.219 4.350 0.003 0.000 0.192 159 E C 0.862 177.481 176.600 0.032 0.000 0.984 159 E CA 0.767 57.170 56.400 0.005 0.000 0.806 159 E CB 0.304 30.004 29.700 0.000 0.000 0.750 159 E HN 0.476 nan 8.360 nan 0.000 0.458 160 D N 1.125 121.549 120.400 0.040 0.000 2.123 160 D HA -0.140 4.501 4.640 0.003 0.000 0.196 160 D C 1.957 178.281 176.300 0.041 0.000 0.992 160 D CA 0.929 54.950 54.000 0.036 0.000 0.833 160 D CB -0.192 40.624 40.800 0.026 0.000 0.954 160 D HN 0.183 nan 8.370 nan 0.000 0.455 161 I N 0.819 121.412 120.570 0.039 0.000 2.315 161 I HA -0.218 3.954 4.170 0.003 0.000 0.248 161 I C 2.412 178.570 176.117 0.068 0.000 1.117 161 I CA 0.809 62.131 61.300 0.037 0.000 1.404 161 I CB -0.304 37.704 38.000 0.014 0.000 1.071 161 I HN -0.063 nan 8.210 nan 0.000 0.419 162 A N 0.521 123.367 122.820 0.043 0.000 1.917 162 A HA -0.288 4.034 4.320 0.003 0.000 0.219 162 A C 2.369 180.117 177.584 0.274 0.000 1.182 162 A CA 2.119 54.192 52.037 0.059 0.000 0.633 162 A CB -0.645 18.273 19.000 -0.136 0.000 0.819 162 A HN 0.520 nan 8.150 nan 0.000 0.448 163 E N -0.062 120.234 120.200 0.159 0.000 2.047 163 E HA -0.120 4.231 4.350 0.003 0.000 0.191 163 E C 1.964 178.626 176.600 0.103 0.000 0.987 163 E CA 1.558 58.040 56.400 0.136 0.000 0.799 163 E CB -0.144 29.605 29.700 0.082 0.000 0.752 163 E HN 0.350 nan 8.360 nan 0.000 0.449 164 V N 1.768 121.730 119.914 0.080 0.000 2.392 164 V HA -0.274 3.848 4.120 0.003 0.000 0.249 164 V C 2.562 178.692 176.094 0.060 0.000 1.059 164 V CA 1.459 63.791 62.300 0.054 0.000 1.051 164 V CB -0.562 31.284 31.823 0.039 0.000 0.658 164 V HN 0.310 nan 8.190 nan 0.000 0.455 165 L N -0.663 120.623 121.223 0.104 0.000 2.141 165 L HA -0.159 4.183 4.340 0.003 0.000 0.209 165 L C 2.575 179.480 176.870 0.059 0.000 1.094 165 L CA 1.239 56.144 54.840 0.109 0.000 0.763 165 L CB -0.360 41.823 42.059 0.206 0.000 0.908 165 L HN 0.331 nan 8.230 nan 0.000 0.437 166 Q N 0.183 120.019 119.800 0.061 0.000 2.212 166 Q HA -0.083 4.259 4.340 0.003 0.000 0.199 166 Q C 2.014 177.986 176.000 -0.047 0.000 0.950 166 Q CA 1.208 56.967 55.803 -0.074 0.000 0.863 166 Q CB 0.168 28.841 28.738 -0.108 0.000 0.944 166 Q HN 0.232 nan 8.270 nan 0.000 0.465 167 K N -0.681 119.717 120.400 -0.005 0.000 2.283 167 K HA -0.000 4.322 4.320 0.003 0.000 0.202 167 K C 1.439 178.031 176.600 -0.014 0.000 1.048 167 K CA 0.966 57.248 56.287 -0.008 0.000 0.948 167 K CB 0.060 32.564 32.500 0.006 0.000 0.742 167 K HN 0.175 nan 8.250 nan 0.000 0.458 168 A N 1.056 123.869 122.820 -0.012 0.000 2.238 168 A HA 0.277 4.598 4.320 0.003 0.000 0.210 168 A C 1.021 178.590 177.584 -0.026 0.000 1.179 168 A CA 0.183 52.212 52.037 -0.014 0.000 0.827 168 A CB -0.037 18.960 19.000 -0.005 0.000 0.856 168 A HN 0.253 nan 8.150 nan 0.000 0.488 169 A N 0.000 122.794 122.820 -0.044 0.000 2.254 169 A HA 0.000 4.322 4.320 0.003 0.000 0.244 169 A CA 0.000 52.002 52.037 -0.059 0.000 0.836 169 A CB 0.000 18.939 19.000 -0.102 0.000 0.831 169 A HN 0.000 nan 8.150 nan 0.000 0.486