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 2hh0_1_H DATA FIRST_RESID 1 DATA SEQUENCE VQLLEQSXGA ELVKPGASVK LScTASGXFN IEDXXXXXSY IHWVKQRPEQ DATA SEQUENCE GLEWIGRIDP EXXXDGETKY APKFQGKATI TADTSSNTAY LHLRRLTSED DATA SEQUENCE TAIYYcGRGA YYXXXXXXXX XXXXXXXXXX XXXIKEDFWG QGTTLTVSSX DATA SEQUENCE XASTKGPSVF PLAPSSKAGX XXXXGTAALG cLVKDYFPXX EPVTVSWNSG DATA SEQUENCE ALXXXXTSGV HTFPAVLQSS XXXXXXGLYS LSSVVTVPSS SLXXXGTQTY DATA SEQUENCE IcNVNHKPXX SNTKVDKKVE PA 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.098 176.094 0.007 0.000 1.182 1 V CA 0.000 62.289 62.300 -0.018 0.000 1.235 1 V CB 0.000 31.824 31.823 0.001 0.000 1.184 2 Q N 3.181 122.973 119.800 -0.014 0.000 2.290 2 Q HA 0.878 5.218 4.340 0.000 0.000 0.259 2 Q C -0.623 175.324 176.000 -0.089 0.000 0.941 2 Q CA -0.605 55.254 55.803 0.092 0.000 0.912 2 Q CB 2.608 31.463 28.738 0.195 0.000 1.244 2 Q HN 0.799 nan 8.270 nan 0.000 0.441 3 L N -0.593 120.728 121.223 0.164 0.000 2.671 3 L HA 0.610 4.950 4.340 0.000 0.000 0.259 3 L C -1.723 175.431 176.870 0.473 0.000 1.021 3 L CA -1.428 53.507 54.840 0.158 0.000 0.871 3 L CB 1.584 43.638 42.059 -0.008 0.000 1.472 3 L HN 0.656 nan 8.230 nan 0.000 0.410 4 L N 2.010 123.567 121.223 0.557 0.000 2.277 4 L HA 0.431 4.772 4.340 0.000 0.000 0.284 4 L C -0.249 176.727 176.870 0.176 0.000 1.028 4 L CA -0.274 54.755 54.840 0.315 0.000 0.835 4 L CB 1.440 43.643 42.059 0.240 0.000 1.215 4 L HN 0.669 nan 8.230 nan 0.000 0.425 5 E N 3.874 124.134 120.200 0.101 0.000 2.109 5 E HA 0.358 4.708 4.350 0.000 0.000 0.278 5 E C -1.027 175.603 176.600 0.050 0.000 0.954 5 E CA -0.818 55.625 56.400 0.073 0.000 0.779 5 E CB 1.320 31.052 29.700 0.052 0.000 1.093 5 E HN 0.499 nan 8.360 nan 0.000 0.401 6 Q N 1.907 121.747 119.800 0.066 0.000 2.260 6 Q HA 0.219 4.560 4.340 0.000 0.000 0.242 6 Q C 0.292 176.331 176.000 0.065 0.000 0.932 6 Q CA -0.657 55.191 55.803 0.074 0.000 0.891 6 Q CB 1.508 30.308 28.738 0.104 0.000 1.222 6 Q HN 0.797 nan 8.270 nan 0.000 0.453 10 A N 0.152 122.943 122.820 -0.047 0.000 2.520 10 A HA 0.594 4.914 4.320 0.000 0.000 0.235 10 A C 0.563 178.095 177.584 -0.086 0.000 1.065 10 A CA 1.099 53.096 52.037 -0.066 0.000 0.764 10 A CB 0.040 18.986 19.000 -0.090 0.000 1.002 10 A HN 1.355 nan 8.150 nan 0.000 0.502 11 E N 0.895 121.048 120.200 -0.078 0.000 2.407 11 E HA 0.619 4.969 4.350 0.000 0.000 0.279 11 E C -1.532 175.031 176.600 -0.062 0.000 1.012 11 E CA -0.924 55.431 56.400 -0.075 0.000 0.800 11 E CB 1.206 30.872 29.700 -0.058 0.000 1.276 11 E HN 0.599 nan 8.360 nan 0.000 0.452 12 L N 1.899 123.097 121.223 -0.042 0.000 2.325 12 L HA 0.757 5.097 4.340 0.000 0.000 0.278 12 L C -1.135 175.737 176.870 0.003 0.000 1.023 12 L CA -0.855 53.980 54.840 -0.009 0.000 0.811 12 L CB 1.568 43.648 42.059 0.034 0.000 1.249 12 L HN 0.631 nan 8.230 nan 0.000 0.431 13 V N 0.830 120.751 119.914 0.012 0.000 2.888 13 V HA 0.576 4.696 4.120 0.000 0.000 0.309 13 V C -0.836 175.272 176.094 0.023 0.000 1.114 13 V CA -1.151 61.150 62.300 0.002 0.000 0.940 13 V CB 1.586 33.388 31.823 -0.035 0.000 1.021 13 V HN 0.616 nan 8.190 nan 0.000 0.426 14 K N 2.466 122.878 120.400 0.020 0.000 2.258 14 K HA 0.467 4.787 4.320 0.000 0.000 0.264 14 K C -2.525 174.085 176.600 0.017 0.000 1.007 14 K CA -1.748 54.554 56.287 0.026 0.000 0.941 14 K CB 0.594 33.106 32.500 0.020 0.000 0.966 14 K HN 0.524 nan 8.250 nan 0.000 0.480 15 P HA 0.020 nan 4.420 nan 0.000 0.271 15 P C 0.752 178.058 177.300 0.010 0.000 1.233 15 P CA 0.444 63.556 63.100 0.019 0.000 0.789 15 P CB 0.418 32.132 31.700 0.024 0.000 0.951 16 G N -0.562 108.242 108.800 0.007 0.000 2.302 16 G HA2 -0.282 3.679 3.960 0.000 0.000 0.263 16 G HA3 -0.282 3.679 3.960 0.000 0.000 0.263 16 G C 0.635 175.533 174.900 -0.002 0.000 0.995 16 G CA 0.462 45.564 45.100 0.003 0.000 0.622 16 G HN 0.856 nan 8.290 nan 0.000 0.538 17 A N -0.521 122.294 122.820 -0.009 0.000 2.260 17 A HA 0.837 5.158 4.320 0.000 0.000 0.278 17 A C 0.679 178.239 177.584 -0.040 0.000 1.269 17 A CA 1.010 53.036 52.037 -0.019 0.000 0.824 17 A CB 0.616 19.602 19.000 -0.023 0.000 1.238 17 A HN 1.131 nan 8.150 nan 0.000 0.507 18 S N -2.448 113.212 115.700 -0.067 0.000 2.570 18 S HA 0.628 5.099 4.470 0.000 0.000 0.286 18 S C -1.088 173.370 174.600 -0.237 0.000 1.099 18 S CA -0.404 57.706 58.200 -0.149 0.000 0.913 18 S CB 1.688 64.846 63.200 -0.070 0.000 1.085 18 S HN 1.178 nan 8.310 nan 0.000 0.480 19 V N 1.722 121.395 119.914 -0.402 0.000 3.078 19 V HA 0.725 4.846 4.120 0.000 0.000 0.311 19 V C -1.582 174.194 176.094 -0.530 0.000 1.138 19 V CA -0.742 61.342 62.300 -0.359 0.000 1.007 19 V CB 2.199 33.864 31.823 -0.264 0.000 1.045 19 V HN 0.833 nan 8.190 nan 0.000 0.432 20 K N 4.415 124.624 120.400 -0.318 0.000 2.626 20 K HA 0.472 4.793 4.320 0.000 0.000 0.223 20 K C -1.557 174.990 176.600 -0.088 0.000 0.992 20 K CA -0.625 55.531 56.287 -0.217 0.000 1.024 20 K CB 0.960 33.413 32.500 -0.078 0.000 1.225 20 K HN 0.516 nan 8.250 nan 0.000 0.498 21 L N 2.166 123.286 121.223 -0.172 0.000 2.452 21 L HA 0.264 4.604 4.340 0.000 0.000 0.267 21 L C 0.627 177.571 176.870 0.123 0.000 1.188 21 L CA 0.462 55.255 54.840 -0.078 0.000 0.821 21 L CB 1.215 43.131 42.059 -0.238 0.000 1.102 21 L HN 0.694 nan 8.230 nan 0.000 0.470 22 S N 0.443 116.271 115.700 0.212 0.000 2.677 22 S HA 0.739 5.209 4.470 0.000 0.000 0.304 22 S C -0.784 173.938 174.600 0.204 0.000 1.108 22 S CA -0.811 57.486 58.200 0.161 0.000 0.944 22 S CB 1.848 65.085 63.200 0.061 0.000 1.127 22 S HN 0.755 nan 8.310 nan 0.000 0.511 23 c N 2.476 121.083 118.600 0.012 0.000 3.102 23 c HA 0.600 5.170 4.570 0.000 0.000 0.363 23 c C -0.589 173.424 174.090 -0.129 0.000 1.048 23 c CA -0.128 56.168 56.329 -0.055 0.000 1.330 23 c CB -0.448 41.938 42.510 -0.208 0.000 1.771 23 c HN 0.944 nan 8.230 nan 0.000 0.526 24 T N 4.944 119.444 114.554 -0.091 0.000 2.743 24 T HA 0.596 4.947 4.350 0.000 0.000 0.293 24 T C 0.487 175.138 174.700 -0.082 0.000 0.945 24 T CA 0.064 62.100 62.100 -0.106 0.000 1.030 24 T CB 1.224 70.046 68.868 -0.075 0.000 0.912 24 T HN 1.059 nan 8.240 nan 0.000 0.483 25 A N 3.138 125.860 122.820 -0.164 0.000 2.388 25 A HA 0.644 4.964 4.320 0.000 0.000 0.257 25 A C 0.470 177.890 177.584 -0.273 0.000 1.095 25 A CA -0.498 51.381 52.037 -0.264 0.000 0.791 25 A CB 0.486 19.084 19.000 -0.670 0.000 1.029 25 A HN 0.689 nan 8.150 nan 0.000 0.489 26 S N 1.051 116.677 115.700 -0.125 0.000 2.547 26 S HA 0.724 5.195 4.470 0.000 0.000 0.281 26 S C -0.025 174.633 174.600 0.097 0.000 1.118 26 S CA 0.696 58.868 58.200 -0.046 0.000 0.947 26 S CB 0.758 63.970 63.200 0.019 0.000 1.053 26 S HN 2.765 nan 8.310 nan 0.000 0.482 30 N N 2.972 121.704 118.700 0.054 0.000 2.470 30 N HA 0.226 4.967 4.740 0.000 0.000 0.268 30 N C 0.917 176.412 175.510 -0.025 0.000 1.136 30 N CA -0.246 52.770 53.050 -0.056 0.000 0.961 30 N CB 1.264 39.770 38.487 0.032 0.000 1.067 30 N HN 0.909 nan 8.380 nan 0.000 0.468 31 I N 3.557 124.007 120.570 -0.200 0.000 2.423 31 I HA -0.250 3.920 4.170 0.000 0.000 0.254 31 I C 2.117 178.288 176.117 0.089 0.000 1.151 31 I CA 1.290 62.547 61.300 -0.072 0.000 1.421 31 I CB 0.031 37.944 38.000 -0.145 0.000 1.079 31 I HN 0.705 nan 8.210 nan 0.000 0.431 32 E N 0.877 121.114 120.200 0.063 0.000 2.418 32 E HA -0.155 4.195 4.350 0.000 0.000 0.197 32 E C 0.448 177.110 176.600 0.103 0.000 1.026 32 E CA 0.299 56.746 56.400 0.078 0.000 0.862 32 E CB -0.615 29.114 29.700 0.048 0.000 0.799 32 E HN 0.622 nan 8.360 nan 0.000 0.518 40 Y N 1.206 121.488 120.300 -0.030 0.000 2.320 40 Y HA 0.474 5.024 4.550 0.000 0.000 0.334 40 Y C -0.263 175.544 175.900 -0.155 0.000 1.055 40 Y CA -0.879 57.163 58.100 -0.097 0.000 1.143 40 Y CB 0.799 39.204 38.460 -0.092 0.000 1.193 40 Y HN 0.361 nan 8.280 nan 0.000 0.477 41 I N 4.991 125.499 120.570 -0.103 0.000 2.330 41 I HA 0.192 4.362 4.170 0.000 0.000 0.289 41 I C 0.094 176.040 176.117 -0.284 0.000 1.001 41 I CA -0.614 60.574 61.300 -0.188 0.000 1.193 41 I CB 0.600 38.498 38.000 -0.170 0.000 1.345 41 I HN 0.602 nan 8.210 nan 0.000 0.461 42 H N 4.536 123.480 119.070 -0.209 0.000 2.496 42 H HA 0.315 4.872 4.556 0.000 0.000 0.342 42 H C -1.231 173.953 175.328 -0.240 0.000 1.170 42 H CA -0.264 55.733 56.048 -0.085 0.000 1.274 42 H CB 1.729 31.534 29.762 0.071 0.000 1.538 42 H HN 0.490 nan 8.280 nan 0.000 0.542 43 W N 1.270 122.583 121.300 0.020 0.000 2.619 43 W HA 0.413 5.073 4.660 0.000 0.000 0.327 43 W C -0.987 175.538 176.519 0.009 0.000 1.027 43 W CA -0.479 56.872 57.345 0.009 0.000 1.233 43 W CB 1.545 30.955 29.460 -0.084 0.000 1.370 43 W HN 0.148 nan 8.180 nan 0.000 0.453 44 V N 4.278 124.456 119.914 0.440 0.000 2.604 44 V HA 0.454 4.575 4.120 0.000 0.000 0.305 44 V C -0.089 176.158 176.094 0.255 0.000 1.043 44 V CA -1.360 61.157 62.300 0.361 0.000 0.888 44 V CB 1.689 33.827 31.823 0.525 0.000 0.995 44 V HN 0.353 nan 8.190 nan 0.000 0.429 45 K N 3.687 124.105 120.400 0.029 0.000 2.156 45 K HA 0.602 4.923 4.320 0.000 0.000 0.254 45 K C -1.052 175.499 176.600 -0.083 0.000 0.950 45 K CA -0.588 55.541 56.287 -0.265 0.000 0.849 45 K CB 1.912 34.168 32.500 -0.408 0.000 1.100 45 K HN 0.797 nan 8.250 nan 0.000 0.434 46 Q N 4.161 123.861 119.800 -0.166 0.000 2.444 46 Q HA 0.220 4.560 4.340 0.000 0.000 0.251 46 Q C -1.212 174.756 176.000 -0.055 0.000 0.939 46 Q CA -0.531 55.259 55.803 -0.022 0.000 0.740 46 Q CB 1.177 29.982 28.738 0.112 0.000 1.308 46 Q HN 0.548 nan 8.270 nan 0.000 0.461 47 R N 3.258 123.749 120.500 -0.015 0.000 2.643 47 R HA 0.217 4.557 4.340 0.000 0.000 0.270 47 R C -2.276 174.034 176.300 0.016 0.000 1.061 47 R CA -1.434 54.669 56.100 0.004 0.000 1.107 47 R CB 0.147 30.468 30.300 0.035 0.000 0.999 47 R HN 0.421 nan 8.270 nan 0.000 0.460 48 P HA -0.133 nan 4.420 nan 0.000 0.260 48 P C -0.737 176.582 177.300 0.032 0.000 1.172 48 P CA 0.868 63.984 63.100 0.026 0.000 0.760 48 P CB 0.260 31.981 31.700 0.035 0.000 0.773 49 E N -0.527 119.691 120.200 0.030 0.000 2.476 49 E HA -0.257 4.093 4.350 0.000 0.000 0.251 49 E C 0.100 176.717 176.600 0.029 0.000 1.130 49 E CA 0.531 56.949 56.400 0.029 0.000 0.736 49 E CB -0.904 28.816 29.700 0.033 0.000 1.298 49 E HN 0.481 nan 8.360 nan 0.000 0.400 50 Q N -1.120 118.698 119.800 0.030 0.000 2.668 50 Q HA 0.637 4.977 4.340 0.000 0.000 0.298 50 Q C 0.401 176.421 176.000 0.033 0.000 1.071 50 Q CA -0.174 55.649 55.803 0.033 0.000 0.789 50 Q CB 1.460 30.222 28.738 0.040 0.000 1.497 50 Q HN 0.152 nan 8.270 nan 0.000 0.460 51 G N -0.056 108.767 108.800 0.039 0.000 2.528 51 G HA2 0.563 4.523 3.960 0.000 0.000 0.289 51 G HA3 0.563 4.523 3.960 0.000 0.000 0.289 51 G C -0.370 174.565 174.900 0.058 0.000 1.192 51 G CA -0.585 44.538 45.100 0.038 0.000 0.921 51 G HN 0.327 nan 8.290 nan 0.000 0.512 52 L N 0.086 121.340 121.223 0.052 0.000 2.439 52 L HA 0.359 4.699 4.340 0.000 0.000 0.269 52 L C 0.327 177.285 176.870 0.147 0.000 1.179 52 L CA 0.106 54.997 54.840 0.085 0.000 0.828 52 L CB 0.579 42.657 42.059 0.032 0.000 1.106 52 L HN 0.475 nan 8.230 nan 0.000 0.467 53 E N 1.085 121.404 120.200 0.200 0.000 2.292 53 E HA 0.163 4.513 4.350 0.000 0.000 0.272 53 E C -1.718 175.087 176.600 0.341 0.000 0.881 53 E CA -0.740 55.834 56.400 0.290 0.000 0.754 53 E CB 2.347 32.255 29.700 0.347 0.000 1.201 53 E HN 0.432 nan 8.360 nan 0.000 0.425 54 W N 4.413 125.845 121.300 0.220 0.000 2.322 54 W HA 0.312 4.972 4.660 0.000 0.000 0.307 54 W C -0.073 176.574 176.519 0.213 0.000 1.220 54 W CA -0.114 57.356 57.345 0.207 0.000 1.210 54 W CB 0.447 30.023 29.460 0.193 0.000 1.223 54 W HN 0.640 nan 8.180 nan 0.000 0.511 55 I N 4.333 124.589 120.570 -0.524 0.000 2.729 55 I HA 0.383 4.553 4.170 0.000 0.000 0.256 55 I C 1.368 176.981 176.117 -0.840 0.000 1.115 55 I CA 0.817 61.723 61.300 -0.657 0.000 1.446 55 I CB -0.292 37.311 38.000 -0.662 0.000 1.176 55 I HN 0.553 nan 8.210 nan 0.000 0.446 56 G N 0.733 108.700 108.800 -1.388 0.000 2.316 56 G HA2 0.504 4.464 3.960 0.000 0.000 0.296 56 G HA3 0.504 4.464 3.960 0.000 0.000 0.296 56 G C -1.751 172.747 174.900 -0.670 0.000 1.399 56 G CA -0.898 43.393 45.100 -1.348 0.000 0.833 56 G HN 0.217 nan 8.290 nan 0.000 0.565 57 R N -0.962 119.318 120.500 -0.366 0.000 2.698 57 R HA 0.853 5.193 4.340 0.000 0.000 0.275 57 R C -1.392 174.684 176.300 -0.374 0.000 1.001 57 R CA -0.916 54.999 56.100 -0.308 0.000 0.896 57 R CB 1.797 31.808 30.300 -0.483 0.000 1.218 57 R HN 0.872 nan 8.270 nan 0.000 0.462 58 I N 1.077 121.457 120.570 -0.317 0.000 2.646 58 I HA 0.422 4.592 4.170 0.000 0.000 0.299 58 I C -1.060 174.901 176.117 -0.260 0.000 1.036 58 I CA -0.924 60.228 61.300 -0.247 0.000 1.074 58 I CB 2.262 40.212 38.000 -0.084 0.000 1.258 58 I HN 0.824 nan 8.210 nan 0.000 0.430 59 D N 8.316 128.597 120.400 -0.198 0.000 2.479 59 D HA 0.313 4.953 4.640 0.000 0.000 0.247 59 D C -1.681 174.621 176.300 0.002 0.000 1.119 59 D CA -2.407 51.554 54.000 -0.065 0.000 0.922 59 D CB 1.180 41.956 40.800 -0.041 0.000 1.014 59 D HN 0.253 nan 8.370 nan 0.000 0.510 60 P HA -0.192 nan 4.420 nan 0.000 0.219 60 P C 0.689 178.010 177.300 0.035 0.000 1.144 60 P CA 0.727 63.846 63.100 0.032 0.000 0.806 60 P CB 0.626 32.346 31.700 0.033 0.000 0.771 66 G N 0.967 109.774 108.800 0.013 0.000 2.162 66 G HA2 -0.321 3.639 3.960 0.000 0.000 0.260 66 G HA3 -0.321 3.639 3.960 0.000 0.000 0.260 66 G C -0.026 174.869 174.900 -0.008 0.000 0.976 66 G CA 0.430 45.536 45.100 0.009 0.000 0.655 66 G HN 0.519 nan 8.290 nan 0.000 0.533 67 E N 1.705 121.892 120.200 -0.021 0.000 2.366 67 E HA 0.369 4.720 4.350 0.000 0.000 0.266 67 E C 0.599 177.141 176.600 -0.097 0.000 1.015 67 E CA 1.002 57.382 56.400 -0.034 0.000 0.906 67 E CB 0.354 30.040 29.700 -0.023 0.000 0.979 67 E HN 0.558 nan 8.360 nan 0.000 0.443 68 T N 2.260 116.762 114.554 -0.086 0.000 2.887 68 T HA 0.580 4.930 4.350 0.000 0.000 0.288 68 T C -0.378 174.193 174.700 -0.216 0.000 1.021 68 T CA -1.117 60.846 62.100 -0.227 0.000 1.000 68 T CB 1.965 70.666 68.868 -0.278 0.000 1.034 68 T HN 0.160 nan 8.240 nan 0.000 0.467 69 K N 2.097 122.296 120.400 -0.336 0.000 2.378 69 K HA 0.509 4.829 4.320 0.000 0.000 0.252 69 K C -1.473 174.972 176.600 -0.258 0.000 0.931 69 K CA -0.557 55.680 56.287 -0.082 0.000 0.794 69 K CB 2.215 34.783 32.500 0.114 0.000 1.181 69 K HN 0.771 nan 8.250 nan 0.000 0.425 70 Y N -0.523 119.847 120.300 0.116 0.000 2.602 70 Y HA 0.553 5.104 4.550 0.000 0.000 0.342 70 Y C 0.327 176.351 175.900 0.206 0.000 1.029 70 Y CA -1.294 56.805 58.100 -0.002 0.000 1.080 70 Y CB 1.700 40.165 38.460 0.009 0.000 1.284 70 Y HN 0.611 nan 8.280 nan 0.000 0.485 71 A N 1.727 124.755 122.820 0.346 0.000 2.340 71 A HA 0.402 4.722 4.320 0.000 0.000 0.268 71 A C -1.985 175.792 177.584 0.323 0.000 1.100 71 A CA -1.353 50.973 52.037 0.481 0.000 0.803 71 A CB 0.178 19.521 19.000 0.572 0.000 1.043 71 A HN 0.634 nan 8.150 nan 0.000 0.488 72 P HA -0.237 nan 4.420 nan 0.000 0.214 72 P C 1.197 178.516 177.300 0.032 0.000 1.163 72 P CA 2.211 65.381 63.100 0.118 0.000 0.889 72 P CB 0.034 31.789 31.700 0.092 0.000 0.790 73 K N -1.497 118.871 120.400 -0.053 0.000 2.147 73 K HA -0.109 4.212 4.320 0.000 0.000 0.205 73 K C 1.431 177.845 176.600 -0.311 0.000 1.049 73 K CA 1.581 57.726 56.287 -0.237 0.000 0.936 73 K CB -1.022 31.239 32.500 -0.398 0.000 0.722 73 K HN 0.125 nan 8.250 nan 0.000 0.446 74 F N 1.746 121.722 119.950 0.043 0.000 2.754 74 F HA 0.148 4.675 4.527 0.000 0.000 0.297 74 F C 2.468 178.227 175.800 -0.068 0.000 1.122 74 F CA 0.116 58.124 58.000 0.014 0.000 1.400 74 F CB -0.182 38.845 39.000 0.046 0.000 1.117 74 F HN 0.048 nan 8.300 nan 0.000 0.587 75 Q N 0.336 120.162 119.800 0.043 0.000 2.297 75 Q HA -0.119 4.222 4.340 0.000 0.000 0.208 75 Q C 2.145 178.027 176.000 -0.198 0.000 0.981 75 Q CA 1.394 57.088 55.803 -0.181 0.000 0.876 75 Q CB -0.328 28.346 28.738 -0.106 0.000 0.921 75 Q HN 0.451 nan 8.270 nan 0.000 0.446 76 G N -0.412 108.333 108.800 -0.092 0.000 3.189 76 G HA2 -0.014 3.946 3.960 0.000 0.000 0.225 76 G HA3 -0.014 3.946 3.960 0.000 0.000 0.225 76 G C 0.958 175.827 174.900 -0.052 0.000 1.159 76 G CA 0.077 45.130 45.100 -0.078 0.000 0.763 76 G HN 0.195 nan 8.290 nan 0.000 0.549 77 K N -0.842 119.541 120.400 -0.028 0.000 2.556 77 K HA 0.493 4.814 4.320 0.000 0.000 0.201 77 K C 0.969 177.575 176.600 0.010 0.000 1.423 77 K CA 0.221 56.517 56.287 0.014 0.000 1.010 77 K CB 0.546 33.089 32.500 0.072 0.000 1.409 77 K HN 0.110 nan 8.250 nan 0.000 0.538 78 A N 0.820 123.640 122.820 -0.001 0.000 2.302 78 A HA 0.533 4.854 4.320 0.000 0.000 0.285 78 A C -0.786 176.757 177.584 -0.068 0.000 1.105 78 A CA -0.038 51.991 52.037 -0.013 0.000 0.816 78 A CB 1.016 20.048 19.000 0.054 0.000 1.067 78 A HN 0.194 nan 8.150 nan 0.000 0.489 79 T N 2.564 117.140 114.554 0.036 0.000 3.313 79 T HA 0.333 4.683 4.350 0.000 0.000 0.333 79 T C -0.501 174.259 174.700 0.101 0.000 0.904 79 T CA -0.055 62.091 62.100 0.078 0.000 1.079 79 T CB -0.098 68.749 68.868 -0.036 0.000 1.017 79 T HN 0.490 nan 8.240 nan 0.000 0.471 80 I N 3.503 124.181 120.570 0.179 0.000 2.472 80 I HA 0.563 4.733 4.170 0.000 0.000 0.290 80 I C 1.027 177.199 176.117 0.092 0.000 1.016 80 I CA -0.320 61.008 61.300 0.047 0.000 1.348 80 I CB 1.267 39.256 38.000 -0.019 0.000 1.417 80 I HN 0.638 nan 8.210 nan 0.000 0.521 81 T N 2.041 116.681 114.554 0.142 0.000 2.696 81 T HA 0.916 5.266 4.350 0.000 0.000 0.291 81 T C -0.815 174.030 174.700 0.242 0.000 1.095 81 T CA -0.878 61.314 62.100 0.153 0.000 1.026 81 T CB 2.077 71.010 68.868 0.109 0.000 1.390 81 T HN 0.822 nan 8.240 nan 0.000 0.513 82 A N -0.063 122.886 122.820 0.216 0.000 2.610 82 A HA 0.742 5.062 4.320 0.000 0.000 0.291 82 A C -2.023 175.682 177.584 0.200 0.000 1.086 82 A CA -0.640 51.524 52.037 0.212 0.000 0.677 82 A CB 1.824 20.884 19.000 0.100 0.000 1.278 82 A HN 0.857 nan 8.150 nan 0.000 0.414 83 D N 0.606 121.114 120.400 0.181 0.000 2.346 83 D HA 0.347 4.987 4.640 0.000 0.000 0.255 83 D C 1.383 177.720 176.300 0.062 0.000 1.276 83 D CA 0.505 54.590 54.000 0.141 0.000 0.941 83 D CB 0.969 41.904 40.800 0.225 0.000 1.199 83 D HN 0.636 nan 8.370 nan 0.000 0.537 84 T N 0.209 114.786 114.554 0.039 0.000 2.649 84 T HA -0.308 4.042 4.350 0.000 0.000 0.268 84 T C 1.845 176.544 174.700 -0.001 0.000 1.036 84 T CA 2.165 64.271 62.100 0.011 0.000 1.157 84 T CB -0.512 68.364 68.868 0.014 0.000 0.861 84 T HN 0.293 nan 8.240 nan 0.000 0.445 85 S N 1.493 117.200 115.700 0.012 0.000 2.356 85 S HA -0.101 4.369 4.470 0.000 0.000 0.223 85 S C 2.356 176.957 174.600 0.001 0.000 1.032 85 S CA 1.395 59.598 58.200 0.006 0.000 1.005 85 S CB -1.064 62.144 63.200 0.014 0.000 0.867 85 S HN 0.617 nan 8.310 nan 0.000 0.449 86 S N 1.593 117.304 115.700 0.019 0.000 2.515 86 S HA -0.026 4.445 4.470 0.000 0.000 0.231 86 S C 0.744 175.325 174.600 -0.032 0.000 0.987 86 S CA 0.787 58.996 58.200 0.016 0.000 0.936 86 S CB -1.116 62.129 63.200 0.075 0.000 0.766 86 S HN 0.586 nan 8.310 nan 0.000 0.528 87 N N 0.462 119.131 118.700 -0.052 0.000 2.735 87 N HA -0.126 4.614 4.740 0.000 0.000 0.248 87 N C -1.069 174.353 175.510 -0.147 0.000 1.083 87 N CA 1.279 54.260 53.050 -0.114 0.000 0.703 87 N CB -1.612 36.782 38.487 -0.154 0.000 1.005 87 N HN 0.411 nan 8.380 nan 0.000 0.550 88 T N -0.479 113.994 114.554 -0.135 0.000 2.893 88 T HA 0.823 5.174 4.350 0.000 0.000 0.291 88 T C -0.415 174.107 174.700 -0.296 0.000 1.028 88 T CA -0.027 61.914 62.100 -0.265 0.000 0.995 88 T CB 1.937 70.555 68.868 -0.418 0.000 1.051 88 T HN 0.332 nan 8.240 nan 0.000 0.470 89 A N 2.172 124.811 122.820 -0.301 0.000 2.331 89 A HA 0.811 5.131 4.320 0.000 0.000 0.320 89 A C -1.636 175.933 177.584 -0.026 0.000 1.138 89 A CA -0.667 51.330 52.037 -0.067 0.000 0.790 89 A CB 0.597 19.629 19.000 0.053 0.000 1.206 89 A HN 0.776 nan 8.150 nan 0.000 0.470 90 Y N 0.923 121.377 120.300 0.256 0.000 2.468 90 Y HA 0.616 5.167 4.550 0.000 0.000 0.342 90 Y C -0.247 175.601 175.900 -0.087 0.000 1.021 90 Y CA -1.077 57.117 58.100 0.155 0.000 1.079 90 Y CB 1.999 40.490 38.460 0.053 0.000 1.226 90 Y HN 0.592 nan 8.280 nan 0.000 0.460 91 L N 3.690 124.686 121.223 -0.378 0.000 2.319 91 L HA 0.441 4.781 4.340 0.000 0.000 0.281 91 L C -1.259 175.362 176.870 -0.416 0.000 1.005 91 L CA -0.411 53.923 54.840 -0.843 0.000 0.828 91 L CB 0.629 41.492 42.059 -1.992 0.000 1.227 91 L HN 0.697 nan 8.230 nan 0.000 0.415 92 H N 6.469 125.356 119.070 -0.306 0.000 2.551 92 H HA 0.445 5.001 4.556 0.001 0.000 0.321 92 H C -1.541 173.666 175.328 -0.202 0.000 1.028 92 H CA -0.489 55.428 56.048 -0.218 0.000 1.215 92 H CB 1.231 30.907 29.762 -0.143 0.000 1.414 92 H HN 0.683 nan 8.280 nan 0.000 0.480 93 L N 6.555 127.569 121.223 -0.349 0.000 2.307 93 L HA 0.471 4.811 4.340 0.000 0.000 0.284 93 L C 0.528 177.313 176.870 -0.141 0.000 1.023 93 L CA -0.796 53.934 54.840 -0.185 0.000 0.810 93 L CB 1.390 43.304 42.059 -0.242 0.000 1.231 93 L HN 0.558 nan 8.230 nan 0.000 0.423 94 R N 2.263 122.770 120.500 0.013 0.000 2.828 94 R HA 0.651 4.991 4.340 0.000 0.000 0.264 94 R C -0.505 175.799 176.300 0.008 0.000 1.022 94 R CA -1.034 55.089 56.100 0.038 0.000 1.021 94 R CB 0.913 31.263 30.300 0.084 0.000 1.163 94 R HN 0.451 nan 8.270 nan 0.000 0.494 95 R N 0.736 121.240 120.500 0.006 0.000 3.127 95 R HA -0.166 4.174 4.340 0.000 0.000 0.247 95 R C -0.559 175.744 176.300 0.005 0.000 0.896 95 R CA 0.191 56.293 56.100 0.004 0.000 0.624 95 R CB -1.435 28.869 30.300 0.006 0.000 1.154 95 R HN 0.504 nan 8.270 nan 0.000 0.474 96 L N 0.553 121.773 121.223 -0.005 0.000 2.456 96 L HA 0.238 4.579 4.340 0.000 0.000 0.272 96 L C 1.373 178.255 176.870 0.020 0.000 1.189 96 L CA 0.631 55.473 54.840 0.003 0.000 0.846 96 L CB 0.902 42.950 42.059 -0.018 0.000 1.111 96 L HN 0.519 nan 8.230 nan 0.000 0.475 97 T N -2.418 112.159 114.554 0.037 0.000 2.778 97 T HA 0.135 4.486 4.350 0.000 0.000 0.293 97 T C 0.647 175.381 174.700 0.058 0.000 1.144 97 T CA -0.221 61.904 62.100 0.042 0.000 1.010 97 T CB 1.431 70.321 68.868 0.038 0.000 1.325 97 T HN 0.330 nan 8.240 nan 0.000 0.515 98 S N -0.723 115.012 115.700 0.057 0.000 2.419 98 S HA -0.135 4.335 4.470 0.000 0.000 0.235 98 S C 1.572 176.217 174.600 0.075 0.000 1.019 98 S CA 1.849 60.090 58.200 0.067 0.000 0.982 98 S CB -0.730 62.505 63.200 0.059 0.000 0.789 98 S HN 0.756 nan 8.310 nan 0.000 0.490 99 E N -0.200 120.042 120.200 0.071 0.000 2.478 99 E HA -0.094 4.256 4.350 0.000 0.000 0.198 99 E C 0.304 176.976 176.600 0.121 0.000 1.046 99 E CA 0.742 57.190 56.400 0.081 0.000 0.870 99 E CB 0.056 29.793 29.700 0.063 0.000 0.818 99 E HN 0.477 nan 8.360 nan 0.000 0.527 100 D N 0.074 120.554 120.400 0.134 0.000 2.349 100 D HA 0.009 4.649 4.640 0.000 0.000 0.214 100 D C -0.230 176.202 176.300 0.219 0.000 1.063 100 D CA 0.277 54.400 54.000 0.204 0.000 0.847 100 D CB 0.536 41.433 40.800 0.161 0.000 0.933 100 D HN -0.059 nan 8.370 nan 0.000 0.513 101 T N 1.481 116.120 114.554 0.142 0.000 2.752 101 T HA 0.550 4.901 4.350 0.000 0.000 0.295 101 T C 0.121 174.878 174.700 0.095 0.000 0.923 101 T CA -0.062 62.110 62.100 0.121 0.000 1.112 101 T CB 0.843 69.764 68.868 0.088 0.000 0.884 101 T HN 0.155 nan 8.240 nan 0.000 0.525 102 A N 3.677 126.556 122.820 0.098 0.000 2.452 102 A HA 0.602 4.922 4.320 0.000 0.000 0.294 102 A C -1.497 176.045 177.584 -0.070 0.000 1.010 102 A CA -0.919 51.092 52.037 -0.044 0.000 0.613 102 A CB 0.580 19.469 19.000 -0.185 0.000 1.363 102 A HN 0.835 nan 8.150 nan 0.000 0.463 103 I N 0.479 120.934 120.570 -0.193 0.000 2.353 103 I HA 0.688 4.858 4.170 0.000 0.000 0.293 103 I C -1.527 174.337 176.117 -0.421 0.000 0.992 103 I CA -0.647 60.516 61.300 -0.228 0.000 1.268 103 I CB 0.666 38.479 38.000 -0.311 0.000 1.387 103 I HN 0.546 nan 8.210 nan 0.000 0.478 104 Y N 6.853 127.037 120.300 -0.194 0.000 2.328 104 Y HA 0.452 5.002 4.550 0.000 0.000 0.337 104 Y C -0.885 175.023 175.900 0.013 0.000 1.008 104 Y CA -0.232 57.867 58.100 -0.001 0.000 1.129 104 Y CB 0.966 39.495 38.460 0.114 0.000 1.185 104 Y HN 0.402 nan 8.280 nan 0.000 0.476 105 Y N 1.663 122.178 120.300 0.357 0.000 2.409 105 Y HA 0.539 5.089 4.550 0.000 0.000 0.339 105 Y C -0.016 175.972 175.900 0.147 0.000 1.033 105 Y CA -1.440 56.830 58.100 0.283 0.000 1.094 105 Y CB 1.434 40.083 38.460 0.314 0.000 1.210 105 Y HN 0.693 nan 8.280 nan 0.000 0.456 106 c N 0.529 119.154 118.600 0.041 0.000 2.298 106 c HA 0.976 5.546 4.570 0.000 0.000 0.323 106 c C 0.399 174.330 174.090 -0.264 0.000 1.284 106 c CA -0.684 55.356 56.329 -0.481 0.000 1.577 106 c CB 0.103 41.966 42.510 -1.079 0.000 2.249 106 c HN 1.056 nan 8.230 nan 0.000 0.497 107 G N 3.096 111.602 108.800 -0.490 0.000 2.416 107 G HA2 0.618 4.578 3.960 0.000 0.000 0.329 107 G HA3 0.618 4.578 3.960 0.000 0.000 0.329 107 G C -0.941 173.564 174.900 -0.658 0.000 1.173 107 G CA -0.751 43.799 45.100 -0.916 0.000 0.929 107 G HN 1.082 nan 8.290 nan 0.000 0.475 108 R N 0.816 120.885 120.500 -0.718 0.000 2.410 108 R HA 0.495 4.835 4.340 0.000 0.000 0.288 108 R C 0.181 176.261 176.300 -0.367 0.000 1.051 108 R CA -0.298 55.479 56.100 -0.539 0.000 1.021 108 R CB 1.030 30.813 30.300 -0.862 0.000 1.032 108 R HN 0.536 nan 8.270 nan 0.000 0.481 109 G N 2.719 111.437 108.800 -0.137 0.000 4.487 109 G HA2 0.445 4.405 3.960 0.000 0.000 0.339 109 G HA3 0.445 4.405 3.960 0.000 0.000 0.339 109 G C -0.263 174.599 174.900 -0.063 0.000 1.482 109 G CA -0.328 44.754 45.100 -0.031 0.000 1.069 109 G HN 0.792 nan 8.290 nan 0.000 0.515 110 A N 0.805 123.554 122.820 -0.117 0.000 2.366 110 A HA 0.387 4.707 4.320 0.000 0.000 0.250 110 A C 1.041 178.624 177.584 -0.002 0.000 1.099 110 A CA -0.237 51.766 52.037 -0.056 0.000 0.794 110 A CB 0.407 19.358 19.000 -0.081 0.000 1.056 110 A HN 0.650 nan 8.150 nan 0.000 0.499 111 Y N 0.524 120.788 120.300 -0.059 0.000 2.089 111 Y HA -0.095 4.455 4.550 0.000 0.000 0.282 111 Y C 0.655 176.463 175.900 -0.153 0.000 1.139 111 Y CA 1.469 59.495 58.100 -0.122 0.000 1.123 111 Y CB -0.723 37.685 38.460 -0.087 0.000 0.980 111 Y HN 0.588 nan 8.280 nan 0.000 0.493 135 K N 2.416 122.818 120.400 0.005 0.000 2.362 135 K HA 0.018 4.338 4.320 0.000 0.000 0.200 135 K C 1.173 177.791 176.600 0.030 0.000 1.046 135 K CA 1.377 57.675 56.287 0.019 0.000 0.952 135 K CB 0.035 32.552 32.500 0.028 0.000 0.753 135 K HN 0.319 nan 8.250 nan 0.000 0.466 136 E N 0.924 121.145 120.200 0.035 0.000 2.394 136 E HA 0.015 4.365 4.350 0.000 0.000 0.191 136 E C -0.797 175.833 176.600 0.050 0.000 1.044 136 E CA -0.161 56.264 56.400 0.041 0.000 0.939 136 E CB 0.313 30.019 29.700 0.010 0.000 1.089 136 E HN 0.275 nan 8.360 nan 0.000 0.456 137 D N 0.905 121.311 120.400 0.011 0.000 2.210 137 D HA 0.319 4.959 4.640 0.000 0.000 0.249 137 D C -0.261 176.080 176.300 0.069 0.000 1.062 137 D CA -0.042 53.900 54.000 -0.097 0.000 0.891 137 D CB 0.643 41.358 40.800 -0.141 0.000 1.186 137 D HN -0.001 nan 8.370 nan 0.000 0.432 138 F N -1.405 118.472 119.950 -0.122 0.000 2.686 138 F HA 0.733 5.260 4.527 0.000 0.000 0.311 138 F C -1.599 174.172 175.800 -0.049 0.000 1.128 138 F CA -1.422 56.581 58.000 0.005 0.000 0.946 138 F CB 0.903 39.915 39.000 0.019 0.000 1.336 138 F HN 0.153 nan 8.300 nan 0.000 0.457 139 W N 0.574 121.976 121.300 0.171 0.000 2.671 139 W HA 0.763 5.423 4.660 0.001 0.000 0.360 139 W C 0.248 176.873 176.519 0.177 0.000 1.128 139 W CA -1.002 56.383 57.345 0.067 0.000 1.184 139 W CB 1.565 31.018 29.460 -0.012 0.000 1.415 139 W HN 0.822 nan 8.180 nan 0.000 0.604 140 G N 0.158 109.204 108.800 0.410 0.000 2.451 140 G HA2 0.269 4.229 3.960 0.000 0.000 0.303 140 G HA3 0.269 4.229 3.960 0.000 0.000 0.303 140 G C 0.119 175.235 174.900 0.359 0.000 1.166 140 G CA -0.370 44.918 45.100 0.313 0.000 0.884 140 G HN 0.497 nan 8.290 nan 0.000 0.514 141 Q N -0.374 119.580 119.800 0.257 0.000 2.181 141 Q HA 0.231 4.571 4.340 0.000 0.000 0.205 141 Q C 1.388 177.539 176.000 0.251 0.000 0.980 141 Q CA 1.748 57.689 55.803 0.231 0.000 0.862 141 Q CB -0.229 28.590 28.738 0.135 0.000 0.905 141 Q HN 1.326 nan 8.270 nan 0.000 0.429 142 G N -1.937 106.969 108.800 0.176 0.000 2.587 142 G HA2 -0.077 3.883 3.960 0.000 0.000 0.686 142 G HA3 -0.077 3.883 3.960 0.000 0.000 0.686 142 G C -0.859 174.013 174.900 -0.046 0.000 1.236 142 G CA -0.530 44.507 45.100 -0.104 0.000 0.820 142 G HN -0.020 nan 8.290 nan 0.000 0.645 143 T N 1.672 116.198 114.554 -0.046 0.000 2.930 143 T HA 0.567 4.917 4.350 0.000 0.000 0.313 143 T C 0.245 174.962 174.700 0.030 0.000 1.019 143 T CA -0.146 61.970 62.100 0.026 0.000 1.004 143 T CB 1.284 70.210 68.868 0.098 0.000 0.987 143 T HN 0.792 nan 8.240 nan 0.000 0.456 144 T N 4.063 118.608 114.554 -0.016 0.000 2.799 144 T HA 0.341 4.691 4.350 0.000 0.000 0.296 144 T C -0.082 174.624 174.700 0.009 0.000 0.947 144 T CA -0.198 61.895 62.100 -0.011 0.000 1.141 144 T CB 0.052 68.891 68.868 -0.048 0.000 0.891 144 T HN 0.392 nan 8.240 nan 0.000 0.533 145 L N 4.520 125.782 121.223 0.065 0.000 2.342 145 L HA 0.464 4.804 4.340 0.000 0.000 0.276 145 L C -0.275 176.619 176.870 0.039 0.000 0.997 145 L CA -0.196 54.667 54.840 0.038 0.000 0.838 145 L CB 1.391 43.473 42.059 0.039 0.000 1.224 145 L HN 0.503 nan 8.230 nan 0.000 0.416 146 T N 4.263 118.812 114.554 -0.009 0.000 2.767 146 T HA 0.436 4.786 4.350 0.000 0.000 0.284 146 T C -0.327 174.392 174.700 0.030 0.000 0.973 146 T CA -0.328 61.771 62.100 -0.002 0.000 0.996 146 T CB 1.421 70.235 68.868 -0.089 0.000 0.927 146 T HN 0.294 nan 8.240 nan 0.000 0.456 147 V N 3.701 123.653 119.914 0.063 0.000 2.318 147 V HA 0.590 4.710 4.120 0.000 0.000 0.271 147 V C 0.211 176.368 176.094 0.106 0.000 1.030 147 V CA -0.228 62.113 62.300 0.068 0.000 0.844 147 V CB 0.920 32.779 31.823 0.059 0.000 1.015 147 V HN 0.916 nan 8.190 nan 0.000 0.460 148 S N 3.244 119.021 115.700 0.129 0.000 2.588 148 S HA 0.707 5.177 4.470 0.000 0.000 0.275 148 S C 0.039 174.708 174.600 0.114 0.000 1.130 148 S CA -0.269 58.029 58.200 0.164 0.000 0.855 148 S CB 2.143 65.545 63.200 0.335 0.000 1.116 148 S HN 0.876 nan 8.310 nan 0.000 0.472 153 S N -0.614 115.130 115.700 0.074 0.000 2.638 153 S HA 0.784 5.254 4.470 0.000 0.000 0.302 153 S C 0.061 174.809 174.600 0.246 0.000 1.096 153 S CA 0.146 58.428 58.200 0.137 0.000 0.953 153 S CB 1.249 64.495 63.200 0.077 0.000 1.107 153 S HN 2.125 nan 8.310 nan 0.000 0.503 154 T N -1.061 113.638 114.554 0.241 0.000 2.919 154 T HA 0.442 4.792 4.350 0.000 0.000 0.302 154 T C -0.452 174.409 174.700 0.269 0.000 1.031 154 T CA -0.532 61.755 62.100 0.312 0.000 1.127 154 T CB 0.298 69.304 68.868 0.230 0.000 0.952 154 T HN 0.788 nan 8.240 nan 0.000 0.540 155 K N 2.098 122.695 120.400 0.329 0.000 2.637 155 K HA 0.485 4.806 4.320 0.000 0.000 0.248 155 K C 0.476 177.160 176.600 0.140 0.000 0.971 155 K CA -0.723 55.687 56.287 0.204 0.000 0.858 155 K CB 1.141 33.735 32.500 0.156 0.000 1.170 155 K HN 0.968 nan 8.250 nan 0.000 0.443 156 G N 4.100 112.967 108.800 0.113 0.000 2.664 156 G HA2 0.177 4.137 3.960 0.000 0.000 0.242 156 G HA3 0.177 4.137 3.960 0.000 0.000 0.242 156 G C -2.351 172.517 174.900 -0.053 0.000 1.225 156 G CA -0.687 44.420 45.100 0.013 0.000 0.849 156 G HN 0.433 nan 8.290 nan 0.000 0.581 157 P HA 0.339 nan 4.420 nan 0.000 0.283 157 P C -0.791 176.424 177.300 -0.141 0.000 1.278 157 P CA -0.590 62.453 63.100 -0.096 0.000 0.834 157 P CB 1.782 33.346 31.700 -0.227 0.000 1.150 158 S N -0.065 115.518 115.700 -0.196 0.000 2.433 158 S HA 0.347 4.817 4.470 0.000 0.000 0.310 158 S C -0.136 174.039 174.600 -0.708 0.000 1.097 158 S CA -0.571 57.381 58.200 -0.413 0.000 1.103 158 S CB 0.550 63.524 63.200 -0.376 0.000 0.992 158 S HN 0.163 nan 8.310 nan 0.000 0.469 159 V N 5.271 124.803 119.914 -0.637 0.000 2.318 159 V HA 0.430 4.550 4.120 0.000 0.000 0.271 159 V C -0.920 174.864 176.094 -0.518 0.000 1.030 159 V CA -0.505 61.486 62.300 -0.516 0.000 0.844 159 V CB -0.381 31.277 31.823 -0.275 0.000 1.015 159 V HN 0.678 nan 8.190 nan 0.000 0.460 160 F N 6.752 126.708 119.950 0.010 0.000 2.422 160 F HA 0.621 5.148 4.527 0.001 0.000 0.333 160 F C -1.813 174.005 175.800 0.031 0.000 1.095 160 F CA -3.135 54.877 58.000 0.020 0.000 1.038 160 F CB 1.214 40.229 39.000 0.025 0.000 1.156 160 F HN 0.273 nan 8.300 nan 0.000 0.483 161 P HA 0.297 nan 4.420 nan 0.000 0.281 161 P C -1.001 176.398 177.300 0.166 0.000 1.249 161 P CA -0.318 62.879 63.100 0.161 0.000 0.810 161 P CB 1.693 33.476 31.700 0.139 0.000 1.008 162 L N 1.881 123.206 121.223 0.169 0.000 2.335 162 L HA 0.418 4.758 4.340 0.000 0.000 0.268 162 L C 0.830 177.778 176.870 0.129 0.000 1.037 162 L CA -0.830 54.094 54.840 0.140 0.000 0.895 162 L CB 0.739 42.885 42.059 0.144 0.000 1.266 162 L HN 0.412 nan 8.230 nan 0.000 0.439 163 A N 4.842 127.725 122.820 0.106 0.000 2.531 163 A HA 0.281 4.601 4.320 0.000 0.000 0.236 163 A C -1.733 175.897 177.584 0.078 0.000 1.062 163 A CA -0.637 51.457 52.037 0.095 0.000 0.760 163 A CB -0.026 19.020 19.000 0.076 0.000 0.995 163 A HN 0.481 nan 8.150 nan 0.000 0.501 164 P HA -0.137 nan 4.420 nan 0.000 0.204 164 P C 0.767 178.093 177.300 0.044 0.000 1.012 164 P CA 2.208 65.342 63.100 0.058 0.000 0.835 164 P CB -0.147 31.597 31.700 0.073 0.000 0.603 165 S N -3.074 112.651 115.700 0.042 0.000 3.559 165 S HA -0.147 4.323 4.470 0.000 0.000 0.369 165 S C -0.071 174.544 174.600 0.025 0.000 0.987 165 S CA 0.493 58.712 58.200 0.033 0.000 1.187 165 S CB -2.754 60.464 63.200 0.031 0.000 0.914 165 S HN 0.220 nan 8.310 nan 0.000 0.480 166 S N 0.781 116.495 115.700 0.023 0.000 2.566 166 S HA 0.762 5.232 4.470 0.000 0.000 0.298 166 S C -0.458 174.150 174.600 0.014 0.000 1.083 166 S CA -1.011 57.199 58.200 0.017 0.000 0.978 166 S CB 1.988 65.197 63.200 0.014 0.000 1.073 166 S HN 0.595 nan 8.310 nan 0.000 0.491 167 K N 1.020 121.426 120.400 0.011 0.000 2.545 167 K HA 0.681 5.001 4.320 0.000 0.000 0.252 167 K C -1.637 174.967 176.600 0.007 0.000 0.948 167 K CA -0.670 55.623 56.287 0.009 0.000 0.827 167 K CB 1.206 33.711 32.500 0.010 0.000 1.128 167 K HN 0.768 nan 8.250 nan 0.000 0.429 168 A N 3.758 126.581 122.820 0.005 0.000 3.200 168 A HA 0.520 4.840 4.320 0.000 0.000 0.274 168 A C 0.105 177.690 177.584 0.002 0.000 1.220 168 A CA -0.028 52.011 52.037 0.003 0.000 0.904 168 A CB 0.006 19.008 19.000 0.003 0.000 1.415 168 A HN 1.100 nan 8.150 nan 0.000 0.630 176 T N 1.287 115.838 114.554 -0.005 0.000 2.792 176 T HA 0.740 5.090 4.350 0.000 0.000 0.280 176 T C -0.248 174.443 174.700 -0.015 0.000 0.990 176 T CA 0.126 62.217 62.100 -0.015 0.000 0.960 176 T CB 2.027 70.883 68.868 -0.020 0.000 0.939 176 T HN 0.782 nan 8.240 nan 0.000 0.439 177 A N 2.323 125.128 122.820 -0.025 0.000 2.343 177 A HA 0.891 5.212 4.320 0.000 0.000 0.316 177 A C -0.138 177.411 177.584 -0.059 0.000 1.104 177 A CA -0.907 51.117 52.037 -0.023 0.000 0.768 177 A CB 1.047 20.047 19.000 0.000 0.000 1.213 177 A HN 1.037 nan 8.150 nan 0.000 0.456 178 A N 1.632 124.427 122.820 -0.042 0.000 2.303 178 A HA 0.831 5.152 4.320 0.000 0.000 0.317 178 A C -0.356 177.199 177.584 -0.048 0.000 1.149 178 A CA -0.275 51.725 52.037 -0.061 0.000 0.822 178 A CB 0.249 19.241 19.000 -0.013 0.000 1.131 178 A HN 2.015 nan 8.150 nan 0.000 0.493 179 L N -0.940 120.229 121.223 -0.090 0.000 2.630 179 L HA 1.068 5.408 4.340 0.000 0.000 0.258 179 L C -0.013 176.873 176.870 0.028 0.000 1.072 179 L CA 0.068 54.898 54.840 -0.018 0.000 0.885 179 L CB 1.326 43.368 42.059 -0.028 0.000 1.502 179 L HN 1.422 nan 8.230 nan 0.000 0.406 180 G N -1.441 107.499 108.800 0.234 0.000 2.364 180 G HA2 0.534 4.494 3.960 0.000 0.000 0.286 180 G HA3 0.534 4.494 3.960 0.000 0.000 0.286 180 G C -2.023 173.145 174.900 0.446 0.000 1.241 180 G CA -0.081 45.309 45.100 0.483 0.000 0.887 180 G HN 0.845 nan 8.290 nan 0.000 0.484 181 c N -0.381 118.427 118.600 0.346 0.000 2.608 181 c HA 0.654 5.225 4.570 0.000 0.000 0.325 181 c C -0.620 173.550 174.090 0.133 0.000 1.147 181 c CA -0.585 55.834 56.329 0.150 0.000 1.359 181 c CB 0.658 43.145 42.510 -0.038 0.000 1.912 181 c HN 0.814 nan 8.230 nan 0.000 0.466 182 L N 4.490 125.786 121.223 0.120 0.000 2.257 182 L HA 0.619 4.959 4.340 0.000 0.000 0.290 182 L C -0.446 176.452 176.870 0.047 0.000 1.044 182 L CA 0.220 55.136 54.840 0.126 0.000 0.810 182 L CB 0.950 43.130 42.059 0.201 0.000 1.193 182 L HN 0.519 nan 8.230 nan 0.000 0.425 183 V N 6.323 126.259 119.914 0.037 0.000 2.270 183 V HA 0.339 4.460 4.120 0.000 0.000 0.263 183 V C 0.310 176.456 176.094 0.087 0.000 1.066 183 V CA -0.540 61.737 62.300 -0.038 0.000 0.857 183 V CB 0.512 32.271 31.823 -0.106 0.000 1.099 183 V HN 0.758 nan 8.190 nan 0.000 0.476 184 K N 3.100 123.532 120.400 0.054 0.000 2.118 184 K HA 0.342 4.662 4.320 0.000 0.000 0.254 184 K C -0.342 176.365 176.600 0.178 0.000 0.961 184 K CA -0.563 55.821 56.287 0.162 0.000 0.876 184 K CB 0.791 33.426 32.500 0.226 0.000 1.077 184 K HN 0.651 nan 8.250 nan 0.000 0.440 185 D N 2.597 123.106 120.400 0.182 0.000 3.301 185 D HA -0.249 4.391 4.640 0.000 0.000 0.220 185 D C -1.132 175.264 176.300 0.159 0.000 1.173 185 D CA 1.352 55.423 54.000 0.119 0.000 0.974 185 D CB -1.095 39.759 40.800 0.090 0.000 0.853 185 D HN 0.517 nan 8.370 nan 0.000 0.396 186 Y N -0.788 119.540 120.300 0.045 0.000 2.644 186 Y HA 0.806 5.356 4.550 0.000 0.000 0.338 186 Y C -1.341 174.691 175.900 0.220 0.000 1.119 186 Y CA -1.675 56.412 58.100 -0.022 0.000 1.060 186 Y CB 1.745 40.031 38.460 -0.290 0.000 1.294 186 Y HN 0.062 nan 8.280 nan 0.000 0.472 187 F N 2.538 122.528 119.950 0.066 0.000 2.704 187 F HA 0.593 5.121 4.527 0.000 0.000 0.312 187 F C -3.150 172.888 175.800 0.397 0.000 1.108 187 F CA -1.595 56.523 58.000 0.197 0.000 1.005 187 F CB 2.185 41.225 39.000 0.067 0.000 1.277 187 F HN 0.474 nan 8.300 nan 0.000 0.445 192 P HA 0.579 nan 4.420 nan 0.000 0.296 192 P C -1.021 176.342 177.300 0.105 0.000 1.297 192 P CA -0.685 62.450 63.100 0.058 0.000 0.947 192 P CB 1.991 33.685 31.700 -0.011 0.000 1.366 193 V N 0.127 120.057 119.914 0.026 0.000 2.715 193 V HA 0.584 4.704 4.120 0.000 0.000 0.310 193 V C -0.142 175.910 176.094 -0.071 0.000 1.054 193 V CA -0.294 61.944 62.300 -0.104 0.000 0.928 193 V CB 2.070 33.609 31.823 -0.473 0.000 1.007 193 V HN 0.856 nan 8.190 nan 0.000 0.437 194 T N 1.539 116.050 114.554 -0.072 0.000 2.840 194 T HA 0.734 5.084 4.350 0.000 0.000 0.287 194 T C -0.970 173.689 174.700 -0.069 0.000 0.991 194 T CA -0.622 61.450 62.100 -0.047 0.000 0.964 194 T CB 1.281 70.132 68.868 -0.029 0.000 0.954 194 T HN 0.309 nan 8.240 nan 0.000 0.438 195 V N 3.654 123.536 119.914 -0.052 0.000 2.435 195 V HA 0.793 4.914 4.120 0.000 0.000 0.290 195 V C 0.436 176.500 176.094 -0.050 0.000 1.030 195 V CA -0.611 61.632 62.300 -0.096 0.000 0.881 195 V CB 1.279 33.059 31.823 -0.072 0.000 0.983 195 V HN 1.211 nan 8.190 nan 0.000 0.445 196 S N 3.209 118.831 115.700 -0.129 0.000 2.671 196 S HA 0.827 5.297 4.470 0.000 0.000 0.299 196 S C -1.729 172.792 174.600 -0.133 0.000 1.116 196 S CA -0.780 57.415 58.200 -0.009 0.000 0.912 196 S CB 1.919 65.124 63.200 0.008 0.000 1.130 196 S HN 0.514 nan 8.310 nan 0.000 0.501 197 W N 0.550 121.854 121.300 0.006 0.000 2.785 197 W HA 0.542 5.203 4.660 0.000 0.000 0.333 197 W C -0.347 176.195 176.519 0.039 0.000 1.062 197 W CA -0.308 57.051 57.345 0.024 0.000 1.233 197 W CB 0.934 30.402 29.460 0.014 0.000 1.413 197 W HN 0.834 nan 8.180 nan 0.000 0.489 198 N N 1.761 120.620 118.700 0.265 0.000 2.725 198 N HA -0.238 4.503 4.740 0.000 0.000 0.251 198 N C 0.327 175.901 175.510 0.107 0.000 1.031 198 N CA 1.590 54.747 53.050 0.178 0.000 0.720 198 N CB -1.642 36.974 38.487 0.214 0.000 0.930 198 N HN 0.544 nan 8.380 nan 0.000 0.543 199 S N -2.777 112.962 115.700 0.064 0.000 3.402 199 S HA -0.184 4.286 4.470 0.000 0.000 0.329 199 S C 1.353 175.982 174.600 0.048 0.000 1.194 199 S CA 2.040 60.261 58.200 0.035 0.000 0.951 199 S CB -1.398 61.817 63.200 0.024 0.000 0.975 199 S HN 1.641 nan 8.310 nan 0.000 0.574 200 G N -1.002 107.845 108.800 0.079 0.000 2.192 200 G HA2 -0.006 3.954 3.960 0.000 0.000 0.193 200 G HA3 -0.006 3.954 3.960 0.000 0.000 0.193 200 G C 0.697 175.642 174.900 0.076 0.000 0.999 200 G CA 0.773 45.918 45.100 0.075 0.000 0.659 200 G HN 1.496 nan 8.290 nan 0.000 0.503 201 A N -0.844 122.028 122.820 0.087 0.000 2.067 201 A HA 0.652 4.972 4.320 0.000 0.000 0.217 201 A C 1.270 178.901 177.584 0.079 0.000 1.156 201 A CA 1.728 53.809 52.037 0.074 0.000 0.683 201 A CB 0.052 19.096 19.000 0.072 0.000 0.808 201 A HN 1.288 nan 8.150 nan 0.000 0.455 208 S N 1.310 116.940 115.700 -0.116 0.000 2.481 208 S HA 0.425 4.895 4.470 0.000 0.000 0.282 208 S C 1.503 175.972 174.600 -0.219 0.000 1.243 208 S CA 1.432 59.547 58.200 -0.141 0.000 1.078 208 S CB -0.271 62.870 63.200 -0.099 0.000 0.916 208 S HN 1.138 nan 8.310 nan 0.000 0.495 209 G N 3.215 111.850 108.800 -0.276 0.000 2.175 209 G HA2 -0.230 3.730 3.960 0.000 0.000 0.244 209 G HA3 -0.230 3.730 3.960 0.000 0.000 0.244 209 G C 0.114 174.691 174.900 -0.538 0.000 0.982 209 G CA -0.024 44.845 45.100 -0.384 0.000 0.641 209 G HN 0.926 nan 8.290 nan 0.000 0.527 210 V N 2.930 122.574 119.914 -0.450 0.000 2.479 210 V HA 0.364 4.484 4.120 0.000 0.000 0.281 210 V C 0.233 176.111 176.094 -0.359 0.000 1.031 210 V CA -0.079 61.990 62.300 -0.385 0.000 1.038 210 V CB 0.833 32.528 31.823 -0.213 0.000 0.981 210 V HN 0.346 nan 8.190 nan 0.000 0.478 211 H N 2.678 121.669 119.070 -0.132 0.000 2.762 211 H HA 0.362 4.919 4.556 0.000 0.000 0.310 211 H C -0.101 175.110 175.328 -0.194 0.000 1.004 211 H CA -0.445 55.468 56.048 -0.225 0.000 1.267 211 H CB 1.635 31.195 29.762 -0.336 0.000 1.437 211 H HN 0.532 nan 8.280 nan 0.000 0.498 212 T N 5.293 119.839 114.554 -0.012 0.000 2.743 212 T HA 0.275 4.625 4.350 0.000 0.000 0.292 212 T C 0.506 175.188 174.700 -0.030 0.000 0.972 212 T CA -0.431 61.716 62.100 0.078 0.000 0.967 212 T CB -0.038 68.898 68.868 0.113 0.000 0.926 212 T HN 0.179 nan 8.240 nan 0.000 0.459 213 F N 4.790 124.803 119.950 0.105 0.000 2.406 213 F HA 0.341 4.868 4.527 0.000 0.000 0.327 213 F C -1.237 174.608 175.800 0.075 0.000 1.153 213 F CA -2.035 56.011 58.000 0.076 0.000 1.218 213 F CB 0.204 39.247 39.000 0.071 0.000 1.215 213 F HN 0.334 nan 8.300 nan 0.000 0.570 214 P HA 0.181 nan 4.420 nan 0.000 0.275 214 P C -1.058 176.355 177.300 0.188 0.000 1.228 214 P CA -0.402 62.795 63.100 0.162 0.000 0.786 214 P CB 0.830 32.602 31.700 0.121 0.000 0.927 215 A N 2.853 125.767 122.820 0.157 0.000 2.511 215 A HA 0.211 4.532 4.320 0.000 0.000 0.242 215 A C 0.166 177.877 177.584 0.212 0.000 1.069 215 A CA -0.108 52.048 52.037 0.198 0.000 0.763 215 A CB -0.107 18.970 19.000 0.128 0.000 1.001 215 A HN 0.453 nan 8.150 nan 0.000 0.498 216 V N 3.638 123.689 119.914 0.229 0.000 2.630 216 V HA 0.481 4.601 4.120 0.000 0.000 0.305 216 V C -0.340 175.880 176.094 0.210 0.000 1.046 216 V CA -0.763 61.650 62.300 0.188 0.000 0.934 216 V CB 1.613 33.505 31.823 0.115 0.000 1.003 216 V HN 0.882 nan 8.190 nan 0.000 0.451 217 L N 5.709 127.012 121.223 0.133 0.000 2.292 217 L HA 0.462 4.802 4.340 0.000 0.000 0.284 217 L C 0.109 176.946 176.870 -0.055 0.000 1.065 217 L CA 0.626 55.445 54.840 -0.034 0.000 0.806 217 L CB 1.248 43.273 42.059 -0.057 0.000 1.175 217 L HN 0.749 nan 8.230 nan 0.000 0.431 218 Q N 2.052 121.785 119.800 -0.112 0.000 2.194 218 Q HA 0.354 4.694 4.340 0.000 0.000 0.245 218 Q C 1.075 177.024 176.000 -0.085 0.000 0.993 218 Q CA -0.534 55.226 55.803 -0.073 0.000 0.930 218 Q CB 1.503 30.209 28.738 -0.053 0.000 1.238 218 Q HN 0.771 nan 8.270 nan 0.000 0.486 219 S N 0.297 115.963 115.700 -0.057 0.000 2.383 219 S HA -0.140 4.330 4.470 0.000 0.000 0.229 219 S C 1.014 175.570 174.600 -0.073 0.000 1.030 219 S CA 1.208 59.375 58.200 -0.055 0.000 1.002 219 S CB -0.224 62.954 63.200 -0.037 0.000 0.829 219 S HN 0.715 nan 8.310 nan 0.000 0.467 228 L N 0.804 121.854 121.223 -0.288 0.000 2.334 228 L HA 0.648 4.988 4.340 0.000 0.000 0.272 228 L C -0.183 176.496 176.870 -0.318 0.000 1.020 228 L CA -1.459 53.226 54.840 -0.258 0.000 0.812 228 L CB 1.368 43.350 42.059 -0.128 0.000 1.264 228 L HN 0.060 nan 8.230 nan 0.000 0.439 229 Y N 0.421 120.559 120.300 -0.269 0.000 2.316 229 Y HA 0.489 5.039 4.550 0.000 0.000 0.324 229 Y C 0.512 176.224 175.900 -0.313 0.000 1.267 229 Y CA -0.148 57.713 58.100 -0.398 0.000 1.311 229 Y CB 1.732 39.763 38.460 -0.715 0.000 1.267 229 Y HN 0.443 nan 8.280 nan 0.000 0.516 230 S N 2.228 118.039 115.700 0.184 0.000 2.543 230 S HA 0.750 5.220 4.470 0.000 0.000 0.273 230 S C -1.791 172.990 174.600 0.301 0.000 1.152 230 S CA -0.674 57.706 58.200 0.300 0.000 0.910 230 S CB 0.380 63.684 63.200 0.174 0.000 1.105 230 S HN 0.648 nan 8.310 nan 0.000 0.465 231 L N 1.622 123.029 121.223 0.306 0.000 2.397 231 L HA 1.052 5.393 4.340 0.000 0.000 0.251 231 L C -0.795 176.181 176.870 0.175 0.000 1.064 231 L CA -0.598 54.379 54.840 0.229 0.000 0.859 231 L CB 1.601 43.812 42.059 0.252 0.000 1.468 231 L HN 0.657 nan 8.230 nan 0.000 0.411 232 S N -0.645 115.173 115.700 0.197 0.000 2.546 232 S HA 0.817 5.287 4.470 0.000 0.000 0.274 232 S C -0.880 173.944 174.600 0.373 0.000 1.121 232 S CA -0.334 57.990 58.200 0.206 0.000 0.887 232 S CB 1.453 64.720 63.200 0.111 0.000 1.094 232 S HN 1.096 nan 8.310 nan 0.000 0.474 233 S N 1.428 117.340 115.700 0.354 0.000 2.478 233 S HA 0.767 5.237 4.470 0.000 0.000 0.312 233 S C -0.224 174.677 174.600 0.502 0.000 1.094 233 S CA -0.357 58.110 58.200 0.445 0.000 1.081 233 S CB 0.487 63.938 63.200 0.418 0.000 1.007 233 S HN 1.613 nan 8.310 nan 0.000 0.475 234 V N 2.462 122.613 119.914 0.394 0.000 3.181 234 V HA 1.034 5.154 4.120 0.000 0.000 0.314 234 V C -0.455 175.566 176.094 -0.122 0.000 1.173 234 V CA -0.698 61.721 62.300 0.200 0.000 1.052 234 V CB 1.429 33.403 31.823 0.251 0.000 1.123 234 V HN 0.867 nan 8.190 nan 0.000 0.454 235 V N 0.510 120.240 119.914 -0.306 0.000 3.036 235 V HA 0.635 4.755 4.120 0.000 0.000 0.288 235 V C -0.463 175.397 176.094 -0.389 0.000 1.407 235 V CA 0.479 62.480 62.300 -0.498 0.000 0.983 235 V CB 2.496 33.730 31.823 -0.982 0.000 1.128 235 V HN 1.509 nan 8.190 nan 0.000 0.439 236 T N 3.452 117.820 114.554 -0.310 0.000 2.867 236 T HA 0.877 5.227 4.350 0.000 0.000 0.282 236 T C -0.368 174.176 174.700 -0.261 0.000 1.000 236 T CA -0.247 61.718 62.100 -0.226 0.000 1.042 236 T CB 1.526 70.316 68.868 -0.129 0.000 0.973 236 T HN 1.691 nan 8.240 nan 0.000 0.465 237 V N -1.646 118.136 119.914 -0.219 0.000 3.159 237 V HA 0.829 4.949 4.120 0.000 0.000 0.308 237 V C -3.089 172.965 176.094 -0.065 0.000 1.190 237 V CA -3.056 59.142 62.300 -0.170 0.000 1.037 237 V CB 2.001 33.663 31.823 -0.268 0.000 1.060 237 V HN 0.780 nan 8.190 nan 0.000 0.437 238 P HA 0.193 nan 4.420 nan 0.000 0.276 238 P C 0.892 178.213 177.300 0.035 0.000 1.243 238 P CA 0.401 63.505 63.100 0.008 0.000 0.768 238 P CB 1.600 33.308 31.700 0.014 0.000 0.856 239 S N 2.237 117.953 115.700 0.025 0.000 2.420 239 S HA -0.196 4.275 4.470 0.000 0.000 0.237 239 S C 1.808 176.435 174.600 0.044 0.000 1.023 239 S CA 1.588 59.811 58.200 0.039 0.000 0.991 239 S CB -1.444 61.771 63.200 0.025 0.000 0.792 239 S HN 0.590 nan 8.310 nan 0.000 0.488 240 S N 2.209 117.930 115.700 0.034 0.000 2.442 240 S HA -0.078 4.392 4.470 0.000 0.000 0.236 240 S C 1.794 176.415 174.600 0.034 0.000 1.007 240 S CA 0.963 59.180 58.200 0.029 0.000 0.965 240 S CB -0.824 62.388 63.200 0.020 0.000 0.773 240 S HN 0.818 nan 8.310 nan 0.000 0.504 241 S N 0.453 116.187 115.700 0.056 0.000 2.556 241 S HA 0.389 4.860 4.470 0.000 0.000 0.216 241 S C 0.616 175.252 174.600 0.060 0.000 0.970 241 S CA -0.672 57.561 58.200 0.056 0.000 0.912 241 S CB -0.565 62.686 63.200 0.086 0.000 0.790 241 S HN 0.440 nan 8.310 nan 0.000 0.504 247 T N -1.047 113.475 114.554 -0.053 0.000 3.048 247 T HA 0.248 4.598 4.350 0.000 0.000 0.254 247 T C 0.285 174.915 174.700 -0.118 0.000 0.942 247 T CA 0.376 62.438 62.100 -0.064 0.000 0.931 247 T CB 0.137 68.981 68.868 -0.039 0.000 1.220 247 T HN 0.060 nan 8.240 nan 0.000 0.503 248 Q N 2.118 121.796 119.800 -0.202 0.000 2.235 248 Q HA 0.387 4.727 4.340 0.000 0.000 0.250 248 Q C -0.895 174.784 176.000 -0.535 0.000 0.909 248 Q CA 0.295 55.882 55.803 -0.359 0.000 0.910 248 Q CB 1.592 30.060 28.738 -0.450 0.000 1.223 248 Q HN 0.225 nan 8.270 nan 0.000 0.432 249 T N 4.197 118.515 114.554 -0.392 0.000 2.738 249 T HA 0.349 4.699 4.350 0.000 0.000 0.298 249 T C -0.658 173.910 174.700 -0.220 0.000 0.962 249 T CA -0.101 61.843 62.100 -0.260 0.000 0.972 249 T CB -0.189 68.622 68.868 -0.095 0.000 0.928 249 T HN 0.250 nan 8.240 nan 0.000 0.474 250 Y N 4.047 124.418 120.300 0.119 0.000 2.404 250 Y HA 0.526 5.076 4.550 0.000 0.000 0.344 250 Y C 0.435 176.481 175.900 0.244 0.000 0.970 250 Y CA -0.955 57.274 58.100 0.214 0.000 1.180 250 Y CB 0.573 39.165 38.460 0.220 0.000 1.138 250 Y HN 0.437 nan 8.280 nan 0.000 0.510 251 I N 4.105 124.906 120.570 0.384 0.000 2.545 251 I HA 0.367 4.537 4.170 0.000 0.000 0.292 251 I C -0.515 175.560 176.117 -0.070 0.000 1.040 251 I CA -0.924 60.456 61.300 0.134 0.000 1.068 251 I CB 1.560 39.596 38.000 0.059 0.000 1.251 251 I HN 0.628 nan 8.210 nan 0.000 0.424 252 c N 2.933 121.237 118.600 -0.493 0.000 2.376 252 c HA 0.638 5.208 4.570 0.000 0.000 0.335 252 c C -0.426 173.350 174.090 -0.523 0.000 1.229 252 c CA -0.780 54.917 56.329 -1.053 0.000 1.867 252 c CB 0.199 41.695 42.510 -1.689 0.000 2.319 252 c HN 0.842 nan 8.230 nan 0.000 0.515 253 N N 1.935 120.365 118.700 -0.450 0.000 2.518 253 N HA 0.538 5.279 4.740 0.000 0.000 0.254 253 N C -0.855 174.519 175.510 -0.227 0.000 0.979 253 N CA -0.488 52.412 53.050 -0.250 0.000 0.930 253 N CB 1.709 40.105 38.487 -0.152 0.000 1.152 253 N HN 0.640 nan 8.380 nan 0.000 0.505 254 V N 1.826 121.616 119.914 -0.206 0.000 2.644 254 V HA 0.451 4.571 4.120 0.000 0.000 0.295 254 V C 0.015 176.035 176.094 -0.123 0.000 1.053 254 V CA -0.597 61.596 62.300 -0.178 0.000 0.987 254 V CB 1.416 33.118 31.823 -0.202 0.000 1.006 254 V HN 0.708 nan 8.190 nan 0.000 0.472 255 N N 1.676 120.317 118.700 -0.099 0.000 2.425 255 N HA 0.263 5.003 4.740 0.000 0.000 0.289 255 N C -1.470 174.036 175.510 -0.008 0.000 1.074 255 N CA -0.473 52.546 53.050 -0.051 0.000 0.905 255 N CB 1.730 40.188 38.487 -0.048 0.000 1.586 255 N HN 0.900 nan 8.380 nan 0.000 0.490 256 H N 4.384 123.393 119.070 -0.101 0.000 2.791 256 H HA 0.217 4.774 4.556 0.001 0.000 0.272 256 H C 0.378 175.685 175.328 -0.036 0.000 1.188 256 H CA -0.442 55.556 56.048 -0.083 0.000 1.436 256 H CB 0.856 30.569 29.762 -0.081 0.000 1.467 256 H HN 0.443 nan 8.280 nan 0.000 0.500 257 K N 2.454 122.723 120.400 -0.218 0.000 2.032 257 K HA -0.022 4.298 4.320 0.000 0.000 0.209 257 K C -1.557 174.901 176.600 -0.237 0.000 1.048 257 K CA 0.553 56.732 56.287 -0.180 0.000 0.927 257 K CB -1.205 31.217 32.500 -0.130 0.000 0.712 257 K HN 0.502 nan 8.250 nan 0.000 0.441 262 N N 2.360 121.068 118.700 0.014 0.000 2.705 262 N HA -0.128 4.613 4.740 0.000 0.000 0.255 262 N C -0.182 175.345 175.510 0.029 0.000 1.008 262 N CA 1.882 54.939 53.050 0.011 0.000 0.742 262 N CB -1.684 36.808 38.487 0.008 0.000 0.906 262 N HN 1.075 nan 8.380 nan 0.000 0.541 263 T N -2.432 112.151 114.554 0.049 0.000 2.856 263 T HA 0.692 5.042 4.350 0.000 0.000 0.283 263 T C -0.231 174.473 174.700 0.007 0.000 1.008 263 T CA -0.761 61.360 62.100 0.034 0.000 0.997 263 T CB 2.672 71.571 68.868 0.051 0.000 0.992 263 T HN 0.137 nan 8.240 nan 0.000 0.454 264 K N 2.195 122.586 120.400 -0.016 0.000 2.541 264 K HA 0.642 4.963 4.320 0.000 0.000 0.250 264 K C -1.502 175.066 176.600 -0.052 0.000 0.950 264 K CA -0.834 55.431 56.287 -0.037 0.000 0.805 264 K CB 2.563 35.044 32.500 -0.031 0.000 1.166 264 K HN 0.527 nan 8.250 nan 0.000 0.430 265 V N 2.042 121.909 119.914 -0.080 0.000 2.656 265 V HA 0.372 4.492 4.120 0.000 0.000 0.307 265 V C -1.002 175.027 176.094 -0.109 0.000 1.051 265 V CA -0.916 61.328 62.300 -0.092 0.000 0.893 265 V CB 2.077 33.830 31.823 -0.117 0.000 0.999 265 V HN 0.694 nan 8.190 nan 0.000 0.426 266 D N 3.467 123.813 120.400 -0.091 0.000 2.454 266 D HA 0.346 4.986 4.640 0.000 0.000 0.247 266 D C -0.429 175.822 176.300 -0.080 0.000 1.129 266 D CA -0.428 53.514 54.000 -0.096 0.000 0.877 266 D CB 1.628 42.390 40.800 -0.064 0.000 1.082 266 D HN 0.273 nan 8.370 nan 0.000 0.537 267 K N 1.525 121.862 120.400 -0.106 0.000 2.213 267 K HA 0.262 4.582 4.320 0.000 0.000 0.270 267 K C 0.098 176.682 176.600 -0.027 0.000 1.002 267 K CA -0.578 55.673 56.287 -0.061 0.000 0.868 267 K CB 2.547 35.007 32.500 -0.067 0.000 1.093 267 K HN 0.191 nan 8.250 nan 0.000 0.454 268 K N 2.552 122.964 120.400 0.020 0.000 2.258 268 K HA 0.194 4.514 4.320 0.000 0.000 0.284 268 K C -0.716 175.947 176.600 0.105 0.000 1.051 268 K CA -0.468 55.858 56.287 0.065 0.000 0.923 268 K CB 0.854 33.385 32.500 0.052 0.000 1.046 268 K HN 0.190 nan 8.250 nan 0.000 0.474 269 V N 5.080 125.100 119.914 0.177 0.000 2.350 269 V HA 0.201 4.322 4.120 0.000 0.000 0.276 269 V C -0.327 175.880 176.094 0.188 0.000 1.028 269 V CA -0.565 61.856 62.300 0.203 0.000 0.860 269 V CB 1.060 33.064 31.823 0.302 0.000 0.990 269 V HN 0.816 nan 8.190 nan 0.000 0.453 270 E N 5.639 125.919 120.200 0.133 0.000 2.191 270 E HA 0.338 4.688 4.350 0.000 0.000 0.274 270 E C -1.788 174.872 176.600 0.100 0.000 0.948 270 E CA -1.716 54.748 56.400 0.106 0.000 0.802 270 E CB 1.947 31.690 29.700 0.072 0.000 1.137 270 E HN 0.350 nan 8.360 nan 0.000 0.397 271 P HA -0.304 nan 4.420 nan 0.000 0.212 271 P C 0.018 177.355 177.300 0.063 0.000 1.128 271 P CA 1.766 64.914 63.100 0.079 0.000 0.961 271 P CB 0.075 31.813 31.700 0.063 0.000 0.782 272 A N 0.000 122.850 122.820 0.050 0.000 2.254 272 A HA 0.000 4.320 4.320 0.000 0.000 0.244 272 A CA 0.000 52.062 52.037 0.041 0.000 0.836 272 A CB 0.000 19.019 19.000 0.032 0.000 0.831 272 A HN 0.000 nan 8.150 nan 0.000 0.486