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 3f8x_1_B DATA FIRST_RESID 16 DATA SEQUENCE SPNAAVQSGL QEWHRIIAEA DWERLPDLLA EDVVFSNPST FDPYHGKGPL DATA SEQUENCE XVILPAVFSV LENFQYARHF SSKSGYVLEF NANXGDELLT GVDLIEFNDA DATA SEQUENCE GKITDLVVXX RPASVVIDLS VEVGKRIAAA QS 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 16 S HA 0.000 nan 4.470 nan 0.000 0.327 16 S C 0.000 174.584 174.600 -0.027 0.000 1.055 16 S CA 0.000 58.193 58.200 -0.011 0.000 1.107 16 S CB 0.000 63.205 63.200 0.008 0.000 0.593 17 P HA 0.363 nan 4.420 nan 0.000 0.272 17 P C 0.003 177.291 177.300 -0.019 0.000 1.223 17 P CA -0.392 62.674 63.100 -0.056 0.000 0.784 17 P CB 0.425 32.060 31.700 -0.107 0.000 0.923 18 N N 0.552 119.239 118.700 -0.022 0.000 2.294 18 N HA 0.142 4.882 4.740 -0.000 0.000 0.248 18 N C 1.067 176.566 175.510 -0.019 0.000 1.300 18 N CA 0.052 53.094 53.050 -0.014 0.000 0.925 18 N CB -0.470 38.012 38.487 -0.009 0.000 1.188 18 N HN 0.308 nan 8.380 nan 0.000 0.512 19 A N -0.446 122.365 122.820 -0.015 0.000 1.908 19 A HA -0.053 4.266 4.320 -0.000 0.000 0.218 19 A C 2.202 179.766 177.584 -0.034 0.000 1.181 19 A CA 2.299 54.324 52.037 -0.019 0.000 0.627 19 A CB -1.606 17.387 19.000 -0.012 0.000 0.818 19 A HN 0.880 nan 8.150 nan 0.000 0.445 20 A N -0.674 122.128 122.820 -0.030 0.000 1.898 20 A HA 0.030 4.350 4.320 -0.000 0.000 0.216 20 A C 2.237 179.766 177.584 -0.091 0.000 1.181 20 A CA 1.732 53.749 52.037 -0.034 0.000 0.620 20 A CB -0.904 18.094 19.000 -0.003 0.000 0.819 20 A HN 0.386 nan 8.150 nan 0.000 0.442 21 V N 0.024 119.867 119.914 -0.119 0.000 2.295 21 V HA -0.325 3.795 4.120 -0.000 0.000 0.246 21 V C 2.640 178.528 176.094 -0.342 0.000 1.049 21 V CA 2.263 64.387 62.300 -0.294 0.000 1.024 21 V CB -0.995 30.728 31.823 -0.167 0.000 0.648 21 V HN 0.637 nan 8.190 nan 0.000 0.447 22 Q N -0.416 119.305 119.800 -0.131 0.000 2.096 22 Q HA -0.222 4.118 4.340 -0.000 0.000 0.204 22 Q C 2.534 178.451 176.000 -0.138 0.000 0.982 22 Q CA 1.946 57.695 55.803 -0.089 0.000 0.850 22 Q CB -0.348 28.375 28.738 -0.025 0.000 0.901 22 Q HN 0.601 nan 8.270 nan 0.000 0.422 23 S N -0.197 115.434 115.700 -0.115 0.000 2.383 23 S HA -0.106 4.364 4.470 -0.000 0.000 0.227 23 S C 1.909 176.458 174.600 -0.084 0.000 1.026 23 S CA 1.224 59.378 58.200 -0.077 0.000 0.981 23 S CB -0.428 62.746 63.200 -0.044 0.000 0.818 23 S HN 0.557 nan 8.310 nan 0.000 0.472 24 G N 1.417 110.110 108.800 -0.177 0.000 2.418 24 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.217 24 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.217 24 G C 1.366 176.225 174.900 -0.068 0.000 1.158 24 G CA 1.028 46.062 45.100 -0.109 0.000 0.771 24 G HN 0.508 nan 8.290 nan 0.000 0.545 25 L N 0.415 121.425 121.223 -0.356 0.000 2.046 25 L HA -0.022 4.318 4.340 -0.000 0.000 0.208 25 L C 2.802 179.674 176.870 0.003 0.000 1.077 25 L CA 2.493 57.218 54.840 -0.191 0.000 0.747 25 L CB -0.644 41.109 42.059 -0.511 0.000 0.896 25 L HN 0.411 nan 8.230 nan 0.000 0.432 26 Q N -0.778 119.018 119.800 -0.007 0.000 2.061 26 Q HA -0.297 4.043 4.340 -0.000 0.000 0.204 26 Q C 2.147 178.190 176.000 0.072 0.000 0.984 26 Q CA 2.040 57.875 55.803 0.052 0.000 0.846 26 Q CB -0.120 28.615 28.738 -0.005 0.000 0.902 26 Q HN 0.591 nan 8.270 nan 0.000 0.421 27 E N 0.338 120.575 120.200 0.062 0.000 2.072 27 E HA -0.194 4.156 4.350 -0.000 0.000 0.191 27 E C 1.519 178.159 176.600 0.065 0.000 0.985 27 E CA 1.530 57.961 56.400 0.052 0.000 0.801 27 E CB -0.715 29.025 29.700 0.068 0.000 0.750 27 E HN 0.622 nan 8.360 nan 0.000 0.452 28 W N 0.899 122.187 121.300 -0.019 0.000 2.318 28 W HA -0.266 4.394 4.660 -0.000 0.000 0.313 28 W C 1.706 178.156 176.519 -0.115 0.000 1.221 28 W CA 2.059 59.367 57.345 -0.062 0.000 1.266 28 W CB -0.667 28.770 29.460 -0.039 0.000 1.150 28 W HN 0.267 nan 8.180 nan 0.000 0.496 29 H N 0.112 119.192 119.070 0.016 0.000 2.353 29 H HA -0.142 4.414 4.556 -0.000 0.000 0.300 29 H C 2.396 177.604 175.328 -0.200 0.000 1.090 29 H CA 2.147 58.150 56.048 -0.076 0.000 1.327 29 H CB -0.436 29.325 29.762 -0.002 0.000 1.383 29 H HN 0.223 nan 8.280 nan 0.000 0.508 30 R N 0.602 121.068 120.500 -0.055 0.000 2.066 30 R HA -0.082 4.258 4.340 -0.000 0.000 0.232 30 R C 2.444 178.560 176.300 -0.306 0.000 1.131 30 R CA 1.126 57.141 56.100 -0.143 0.000 0.955 30 R CB -0.208 30.029 30.300 -0.104 0.000 0.851 30 R HN 0.213 nan 8.270 nan 0.000 0.432 31 I N 0.923 121.250 120.570 -0.406 0.000 2.226 31 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 31 I C 2.080 177.627 176.117 -0.951 0.000 1.100 31 I CA 0.841 61.757 61.300 -0.640 0.000 1.374 31 I CB -0.188 37.458 38.000 -0.589 0.000 1.057 31 I HN 0.201 nan 8.210 nan 0.000 0.413 32 I N 1.050 121.051 120.570 -0.950 0.000 2.202 32 I HA -0.226 3.944 4.170 -0.000 0.000 0.242 32 I C 2.866 178.602 176.117 -0.636 0.000 1.091 32 I CA 1.677 62.361 61.300 -1.026 0.000 1.368 32 I CB -1.746 35.667 38.000 -0.977 0.000 1.058 32 I HN 0.154 nan 8.210 nan 0.000 0.410 33 A N 0.300 122.899 122.820 -0.367 0.000 1.940 33 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 33 A C 2.054 179.485 177.584 -0.255 0.000 1.176 33 A CA 1.652 53.562 52.037 -0.212 0.000 0.631 33 A CB -0.579 18.359 19.000 -0.104 0.000 0.814 33 A HN 0.564 nan 8.150 nan 0.000 0.446 34 E N -1.354 118.642 120.200 -0.340 0.000 2.481 34 E HA 0.424 4.774 4.350 -0.000 0.000 0.198 34 E C 0.565 176.911 176.600 -0.423 0.000 1.027 34 E CA 0.239 56.452 56.400 -0.311 0.000 0.900 34 E CB 0.106 29.649 29.700 -0.262 0.000 0.993 34 E HN 0.676 nan 8.360 nan 0.000 0.482 35 A N 2.520 124.954 122.820 -0.644 0.000 2.704 35 A HA -0.221 4.099 4.320 -0.000 0.000 0.299 35 A C 0.304 177.238 177.584 -1.083 0.000 1.507 35 A CA 1.077 52.547 52.037 -0.945 0.000 0.776 35 A CB -1.856 16.929 19.000 -0.359 0.000 1.027 35 A HN 0.310 nan 8.150 nan 0.000 0.475 36 D N -0.919 118.898 120.400 -0.973 0.000 2.741 36 D HA 0.388 5.028 4.640 -0.000 0.000 0.233 36 D C 0.915 176.900 176.300 -0.524 0.000 1.160 36 D CA -0.398 53.251 54.000 -0.586 0.000 1.003 36 D CB -0.556 40.013 40.800 -0.385 0.000 1.064 36 D HN 0.592 nan 8.370 nan 0.000 0.503 37 W N 0.599 121.810 121.300 -0.148 0.000 2.465 37 W HA -0.031 4.629 4.660 -0.000 0.000 0.268 37 W C 2.112 178.573 176.519 -0.096 0.000 1.242 37 W CA 0.033 57.295 57.345 -0.138 0.000 1.248 37 W CB 0.039 29.423 29.460 -0.127 0.000 1.118 37 W HN 0.340 nan 8.180 nan 0.000 0.587 38 E N 0.832 121.078 120.200 0.077 0.000 2.265 38 E HA -0.218 4.132 4.350 -0.000 0.000 0.196 38 E C 1.880 178.490 176.600 0.017 0.000 0.996 38 E CA 0.940 57.366 56.400 0.042 0.000 0.832 38 E CB 0.059 29.766 29.700 0.011 0.000 0.756 38 E HN 0.001 nan 8.360 nan 0.000 0.491 39 R N -0.252 120.237 120.500 -0.019 0.000 2.300 39 R HA 0.092 4.432 4.340 -0.000 0.000 0.199 39 R C 1.756 178.061 176.300 0.008 0.000 0.920 39 R CA 0.014 56.100 56.100 -0.024 0.000 1.046 39 R CB -0.228 30.031 30.300 -0.068 0.000 0.984 39 R HN 0.195 nan 8.270 nan 0.000 0.493 40 L N 1.059 122.311 121.223 0.048 0.000 2.017 40 L HA -0.014 4.326 4.340 -0.000 0.000 0.208 40 L C -1.075 175.844 176.870 0.081 0.000 1.073 40 L CA 2.003 56.901 54.840 0.096 0.000 0.745 40 L CB -0.849 41.332 42.059 0.202 0.000 0.894 40 L HN 0.068 nan 8.230 nan 0.000 0.432 41 P HA -0.179 nan 4.420 nan 0.000 0.216 41 P C 1.072 178.402 177.300 0.050 0.000 1.150 41 P CA 1.745 64.874 63.100 0.048 0.000 0.843 41 P CB -0.049 31.672 31.700 0.036 0.000 0.787 42 D N -1.272 119.156 120.400 0.047 0.000 2.218 42 D HA -0.146 4.494 4.640 -0.000 0.000 0.204 42 D C 1.574 177.914 176.300 0.067 0.000 0.976 42 D CA 0.638 54.667 54.000 0.047 0.000 0.853 42 D CB -0.568 40.254 40.800 0.036 0.000 0.939 42 D HN -0.056 nan 8.370 nan 0.000 0.481 43 L N -0.098 121.177 121.223 0.086 0.000 2.418 43 L HA 0.254 4.594 4.340 -0.000 0.000 0.218 43 L C 0.103 177.044 176.870 0.118 0.000 1.125 43 L CA 0.584 55.501 54.840 0.129 0.000 0.835 43 L CB -0.042 42.120 42.059 0.170 0.000 0.953 43 L HN 0.012 nan 8.230 nan 0.000 0.454 44 L N 0.254 121.526 121.223 0.082 0.000 2.334 44 L HA 0.515 4.855 4.340 -0.000 0.000 0.277 44 L C 0.586 177.483 176.870 0.045 0.000 1.075 44 L CA -0.602 54.268 54.840 0.050 0.000 0.804 44 L CB 1.028 43.112 42.059 0.041 0.000 1.174 44 L HN 0.026 nan 8.230 nan 0.000 0.438 45 A N 1.819 124.658 122.820 0.031 0.000 2.386 45 A HA 0.090 4.410 4.320 -0.000 0.000 0.248 45 A C 1.150 178.756 177.584 0.037 0.000 1.082 45 A CA -0.257 51.801 52.037 0.036 0.000 0.789 45 A CB 0.495 19.512 19.000 0.029 0.000 1.025 45 A HN 0.879 nan 8.150 nan 0.000 0.490 46 E N 0.542 120.765 120.200 0.039 0.000 2.153 46 E HA -0.177 4.172 4.350 -0.000 0.000 0.194 46 E C 0.879 177.511 176.600 0.052 0.000 0.988 46 E CA 1.787 58.211 56.400 0.041 0.000 0.811 46 E CB -0.080 29.642 29.700 0.036 0.000 0.746 46 E HN 0.783 nan 8.360 nan 0.000 0.466 47 D N -0.200 120.232 120.400 0.052 0.000 2.395 47 D HA 0.110 4.750 4.640 -0.000 0.000 0.226 47 D C 0.743 177.093 176.300 0.084 0.000 1.146 47 D CA 0.089 54.132 54.000 0.071 0.000 0.830 47 D CB -0.336 40.499 40.800 0.057 0.000 0.958 47 D HN 0.083 nan 8.370 nan 0.000 0.501 48 V N 0.328 120.281 119.914 0.064 0.000 2.788 48 V HA 0.197 4.317 4.120 -0.000 0.000 0.307 48 V C 0.199 176.334 176.094 0.069 0.000 1.069 48 V CA 0.144 62.471 62.300 0.046 0.000 1.173 48 V CB 1.349 33.185 31.823 0.021 0.000 0.925 48 V HN 0.367 nan 8.190 nan 0.000 0.492 49 V N 8.165 128.101 119.914 0.038 0.000 2.540 49 V HA 0.603 4.723 4.120 -0.000 0.000 0.302 49 V C -1.056 175.081 176.094 0.071 0.000 1.035 49 V CA -0.737 61.555 62.300 -0.014 0.000 0.873 49 V CB 1.564 33.343 31.823 -0.074 0.000 0.992 49 V HN 0.842 nan 8.190 nan 0.000 0.428 50 F N 5.731 125.625 119.950 -0.093 0.000 2.477 50 F HA 0.726 5.253 4.527 -0.000 0.000 0.335 50 F C -0.111 175.688 175.800 -0.001 0.000 1.130 50 F CA -0.677 57.310 58.000 -0.023 0.000 0.948 50 F CB 1.941 40.955 39.000 0.024 0.000 1.154 50 F HN 0.417 nan 8.300 nan 0.000 0.439 51 S N 6.172 121.684 115.700 -0.312 0.000 2.474 51 S HA 0.382 4.852 4.470 -0.000 0.000 0.321 51 S C -0.514 173.752 174.600 -0.557 0.000 1.080 51 S CA -0.802 57.138 58.200 -0.433 0.000 1.106 51 S CB 0.756 63.800 63.200 -0.260 0.000 0.984 51 S HN 0.763 nan 8.310 nan 0.000 0.464 52 N N 2.836 121.169 118.700 -0.611 0.000 2.518 52 N HA 0.537 5.277 4.740 -0.000 0.000 0.284 52 N C -2.524 172.899 175.510 -0.146 0.000 1.230 52 N CA -2.092 50.696 53.050 -0.438 0.000 0.941 52 N CB -0.057 38.138 38.487 -0.487 0.000 1.219 52 N HN 0.092 nan 8.380 nan 0.000 0.560 53 P HA 0.052 nan 4.420 nan 0.000 0.229 53 P C 0.501 177.808 177.300 0.012 0.000 1.160 53 P CA 0.981 64.088 63.100 0.011 0.000 0.777 53 P CB 0.124 31.858 31.700 0.057 0.000 0.814 54 S N -2.761 112.943 115.700 0.008 0.000 2.520 54 S HA 0.141 4.611 4.470 -0.000 0.000 0.219 54 S C 0.750 175.366 174.600 0.026 0.000 1.028 54 S CA 0.026 58.240 58.200 0.023 0.000 0.921 54 S CB -0.643 62.576 63.200 0.031 0.000 0.844 54 S HN 0.202 nan 8.310 nan 0.000 0.495 55 T N -1.445 113.114 114.554 0.009 0.000 2.900 55 T HA 0.630 4.980 4.350 -0.000 0.000 0.295 55 T C 0.032 174.734 174.700 0.003 0.000 1.044 55 T CA -0.771 61.339 62.100 0.016 0.000 0.995 55 T CB 1.284 70.148 68.868 -0.006 0.000 1.072 55 T HN -0.018 nan 8.240 nan 0.000 0.473 56 F N 1.501 121.395 119.950 -0.094 0.000 2.163 56 F HA 0.139 4.666 4.527 -0.000 0.000 0.297 56 F C 0.569 176.288 175.800 -0.134 0.000 1.094 56 F CA 0.662 58.603 58.000 -0.097 0.000 1.290 56 F CB -0.084 38.874 39.000 -0.071 0.000 1.017 56 F HN 0.535 nan 8.300 nan 0.000 0.483 57 D N 3.321 123.660 120.400 -0.103 0.000 2.424 57 D HA 0.109 4.749 4.640 -0.000 0.000 0.244 57 D C -2.078 173.975 176.300 -0.412 0.000 1.134 57 D CA -1.323 52.538 54.000 -0.232 0.000 0.881 57 D CB 0.220 40.931 40.800 -0.147 0.000 1.191 57 D HN 0.129 nan 8.370 nan 0.000 0.445 58 P HA 0.109 nan 4.420 nan 0.000 0.274 58 P C -0.825 176.184 177.300 -0.486 0.000 1.237 58 P CA -0.246 62.593 63.100 -0.435 0.000 0.793 58 P CB 0.461 31.904 31.700 -0.427 0.000 0.977 59 Y N -0.022 120.113 120.300 -0.274 0.000 2.310 59 Y HA 0.279 4.829 4.550 -0.000 0.000 0.326 59 Y C 1.293 177.037 175.900 -0.260 0.000 1.151 59 Y CA 0.127 58.148 58.100 -0.131 0.000 1.195 59 Y CB 0.847 39.346 38.460 0.066 0.000 1.210 59 Y HN 0.323 nan 8.280 nan 0.000 0.483 60 H N 1.210 120.400 119.070 0.199 0.000 2.469 60 H HA 0.576 5.132 4.556 -0.000 0.000 0.342 60 H C 0.380 175.779 175.328 0.119 0.000 1.115 60 H CA -0.184 55.940 56.048 0.126 0.000 1.204 60 H CB 1.671 31.474 29.762 0.068 0.000 1.492 60 H HN 0.893 nan 8.280 nan 0.000 0.499 61 G N 1.723 110.639 108.800 0.194 0.000 2.712 61 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.683 61 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.683 61 G C 0.537 175.485 174.900 0.081 0.000 1.320 61 G CA -0.298 44.877 45.100 0.125 0.000 0.847 61 G HN 0.591 nan 8.290 nan 0.000 0.553 62 K N 0.384 120.815 120.400 0.052 0.000 2.103 62 K HA 0.021 4.341 4.320 -0.000 0.000 0.204 62 K C 2.820 179.419 176.600 -0.001 0.000 1.052 62 K CA 1.295 57.595 56.287 0.021 0.000 0.945 62 K CB -0.290 32.223 32.500 0.022 0.000 0.722 62 K HN 0.742 nan 8.250 nan 0.000 0.443 63 G N 2.813 111.621 108.800 0.014 0.000 2.514 63 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 63 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 63 G C -0.903 173.974 174.900 -0.038 0.000 1.198 63 G CA 0.803 45.900 45.100 -0.004 0.000 0.780 63 G HN 0.237 nan 8.290 nan 0.000 0.565 64 P HA 0.006 nan 4.420 nan 0.000 0.216 64 P C 1.113 178.302 177.300 -0.185 0.000 1.150 64 P CA 0.570 63.610 63.100 -0.101 0.000 0.837 64 P CB 0.019 31.706 31.700 -0.022 0.000 0.786 68 I N 0.377 120.799 120.570 -0.247 0.000 2.339 68 I HA -0.055 4.115 4.170 -0.000 0.000 0.245 68 I C 2.245 178.204 176.117 -0.262 0.000 1.096 68 I CA 1.371 62.546 61.300 -0.207 0.000 1.408 68 I CB -0.022 37.909 38.000 -0.114 0.000 1.092 68 I HN 0.250 nan 8.210 nan 0.000 0.423 69 L N 0.908 121.903 121.223 -0.380 0.000 2.012 69 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 69 L C -0.266 176.246 176.870 -0.597 0.000 1.073 69 L CA 1.897 56.501 54.840 -0.394 0.000 0.748 69 L CB -1.932 39.883 42.059 -0.407 0.000 0.891 69 L HN 0.185 nan 8.230 nan 0.000 0.431 70 P HA -0.151 nan 4.420 nan 0.000 0.218 70 P C 1.385 178.438 177.300 -0.412 0.000 1.149 70 P CA 1.661 64.049 63.100 -1.187 0.000 0.817 70 P CB 0.015 30.985 31.700 -1.218 0.000 0.785 71 A N -0.698 121.938 122.820 -0.306 0.000 1.898 71 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 71 A C 2.318 179.829 177.584 -0.121 0.000 1.181 71 A CA 1.555 53.496 52.037 -0.161 0.000 0.620 71 A CB -1.636 17.284 19.000 -0.134 0.000 0.819 71 A HN 0.000 nan 8.150 nan 0.000 0.442 72 V N -1.139 118.684 119.914 -0.151 0.000 2.255 72 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 72 V C 2.314 178.260 176.094 -0.246 0.000 1.051 72 V CA 2.208 64.396 62.300 -0.187 0.000 1.018 72 V CB -0.986 30.701 31.823 -0.227 0.000 0.641 72 V HN 0.573 nan 8.190 nan 0.000 0.445 73 F N 1.198 121.047 119.950 -0.168 0.000 2.293 73 F HA -0.159 4.368 4.527 -0.000 0.000 0.300 73 F C 2.738 178.488 175.800 -0.083 0.000 1.086 73 F CA 1.436 59.340 58.000 -0.160 0.000 1.375 73 F CB -0.681 38.259 39.000 -0.100 0.000 1.045 73 F HN 0.274 nan 8.300 nan 0.000 0.516 74 S N -0.558 115.191 115.700 0.081 0.000 2.399 74 S HA -0.133 4.337 4.470 -0.000 0.000 0.231 74 S C 1.922 176.538 174.600 0.027 0.000 1.022 74 S CA 1.400 59.633 58.200 0.055 0.000 0.983 74 S CB -1.056 62.156 63.200 0.020 0.000 0.803 74 S HN 0.160 nan 8.310 nan 0.000 0.480 75 V N 1.508 121.420 119.914 -0.004 0.000 2.719 75 V HA 0.208 4.328 4.120 -0.000 0.000 0.252 75 V C 1.079 177.184 176.094 0.018 0.000 1.065 75 V CA 0.596 62.897 62.300 0.001 0.000 1.086 75 V CB -0.827 30.989 31.823 -0.013 0.000 0.700 75 V HN 0.451 nan 8.190 nan 0.000 0.467 76 L N 1.654 122.883 121.223 0.010 0.000 2.369 76 L HA 0.246 4.586 4.340 -0.000 0.000 0.279 76 L C 0.290 177.229 176.870 0.115 0.000 1.108 76 L CA 0.274 55.154 54.840 0.068 0.000 0.852 76 L CB 0.239 42.333 42.059 0.058 0.000 1.169 76 L HN 0.315 nan 8.230 nan 0.000 0.452 77 E N 3.466 123.732 120.200 0.110 0.000 2.248 77 E HA 0.214 4.564 4.350 -0.000 0.000 0.272 77 E C -0.068 176.606 176.600 0.123 0.000 1.008 77 E CA -0.758 55.703 56.400 0.102 0.000 0.856 77 E CB 0.719 30.460 29.700 0.069 0.000 1.120 77 E HN 0.478 nan 8.360 nan 0.000 0.397 78 N N 1.269 120.035 118.700 0.110 0.000 2.721 78 N HA -0.249 4.491 4.740 -0.000 0.000 0.249 78 N C -0.742 174.837 175.510 0.116 0.000 1.072 78 N CA 0.680 53.787 53.050 0.095 0.000 0.710 78 N CB -1.342 37.181 38.487 0.061 0.000 0.993 78 N HN 0.433 nan 8.380 nan 0.000 0.547 79 F N 1.491 121.451 119.950 0.017 0.000 2.578 79 F HA 0.120 4.647 4.527 -0.000 0.000 0.381 79 F C 0.784 176.572 175.800 -0.019 0.000 1.069 79 F CA 0.368 58.362 58.000 -0.010 0.000 1.231 79 F CB 0.537 39.514 39.000 -0.039 0.000 1.086 79 F HN 0.102 nan 8.300 nan 0.000 0.564 80 Q N 5.515 124.981 119.800 -0.557 0.000 2.263 80 Q HA 0.288 4.628 4.340 -0.000 0.000 0.266 80 Q C -1.890 173.894 176.000 -0.359 0.000 1.002 80 Q CA -0.620 55.011 55.803 -0.287 0.000 0.790 80 Q CB 0.703 29.389 28.738 -0.087 0.000 1.272 80 Q HN 0.565 nan 8.270 nan 0.000 0.435 81 Y N 1.818 122.100 120.300 -0.029 0.000 2.497 81 Y HA 0.491 5.041 4.550 -0.000 0.000 0.334 81 Y C 0.781 176.748 175.900 0.111 0.000 1.199 81 Y CA 0.965 59.141 58.100 0.127 0.000 1.425 81 Y CB 0.949 39.587 38.460 0.297 0.000 1.291 81 Y HN 0.813 nan 8.280 nan 0.000 0.562 82 A N 3.909 126.933 122.820 0.341 0.000 3.324 82 A HA 0.546 4.866 4.320 -0.000 0.000 0.196 82 A C -0.008 177.708 177.584 0.220 0.000 1.506 82 A CA -0.689 51.475 52.037 0.211 0.000 1.687 82 A CB 0.215 19.296 19.000 0.135 0.000 1.570 82 A HN 0.681 nan 8.150 nan 0.000 0.533 83 R N 0.470 121.059 120.500 0.149 0.000 2.643 83 R HA 0.428 4.768 4.340 -0.000 0.000 0.270 83 R C -0.775 175.539 176.300 0.023 0.000 1.061 83 R CA 0.372 56.458 56.100 -0.023 0.000 1.107 83 R CB 0.173 30.470 30.300 -0.005 0.000 0.999 83 R HN 0.893 nan 8.270 nan 0.000 0.460 84 H N -0.668 118.219 119.070 -0.305 0.000 2.928 84 H HA 0.639 5.195 4.556 -0.000 0.000 0.371 84 H C -1.242 173.765 175.328 -0.536 0.000 1.186 84 H CA -1.002 54.946 56.048 -0.167 0.000 1.134 84 H CB 1.138 30.899 29.762 -0.003 0.000 1.824 84 H HN 0.329 nan 8.280 nan 0.000 0.554 85 F N 0.273 120.375 119.950 0.255 0.000 2.619 85 F HA 0.605 5.132 4.527 -0.000 0.000 0.308 85 F C -0.475 175.462 175.800 0.229 0.000 1.097 85 F CA -0.725 57.376 58.000 0.167 0.000 0.953 85 F CB 2.680 41.737 39.000 0.096 0.000 1.287 85 F HN 0.901 nan 8.300 nan 0.000 0.446 86 S N 0.154 116.035 115.700 0.302 0.000 2.599 86 S HA 0.932 5.402 4.470 -0.000 0.000 0.287 86 S C -0.722 173.886 174.600 0.014 0.000 1.105 86 S CA -0.412 57.849 58.200 0.103 0.000 0.899 86 S CB 1.901 65.145 63.200 0.073 0.000 1.100 86 S HN 0.886 nan 8.310 nan 0.000 0.482 87 S N 0.340 115.972 115.700 -0.114 0.000 2.823 87 S HA 0.546 5.016 4.470 -0.000 0.000 0.316 87 S C 1.080 175.604 174.600 -0.126 0.000 1.116 87 S CA -0.112 58.040 58.200 -0.080 0.000 0.911 87 S CB 0.940 64.104 63.200 -0.060 0.000 1.276 87 S HN 1.249 nan 8.310 nan 0.000 0.565 88 K N -0.586 119.767 120.400 -0.078 0.000 2.209 88 K HA 0.128 4.448 4.320 -0.000 0.000 0.204 88 K C 1.278 177.824 176.600 -0.090 0.000 1.048 88 K CA 1.407 57.653 56.287 -0.069 0.000 0.940 88 K CB -1.124 31.356 32.500 -0.034 0.000 0.729 88 K HN 0.671 nan 8.250 nan 0.000 0.451 89 S N -0.221 115.423 115.700 -0.094 0.000 3.025 89 S HA 0.511 4.981 4.470 -0.000 0.000 0.251 89 S C -0.178 174.406 174.600 -0.027 0.000 0.954 89 S CA -0.103 58.065 58.200 -0.053 0.000 1.092 89 S CB 0.302 63.511 63.200 0.014 0.000 1.079 89 S HN 0.980 nan 8.310 nan 0.000 0.543 90 G N 0.487 109.165 108.800 -0.204 0.000 2.548 90 G HA2 0.604 4.564 3.960 -0.000 0.000 0.301 90 G HA3 0.604 4.564 3.960 -0.000 0.000 0.301 90 G C -2.351 172.282 174.900 -0.445 0.000 1.349 90 G CA -0.439 44.568 45.100 -0.154 0.000 0.792 90 G HN 0.203 nan 8.290 nan 0.000 0.481 91 Y N -1.852 118.525 120.300 0.128 0.000 2.588 91 Y HA 0.637 5.187 4.550 -0.000 0.000 0.343 91 Y C -0.308 175.663 175.900 0.117 0.000 1.065 91 Y CA -0.963 57.215 58.100 0.130 0.000 1.038 91 Y CB 2.636 41.163 38.460 0.113 0.000 1.297 91 Y HN 0.385 nan 8.280 nan 0.000 0.467 92 V N 3.687 123.824 119.914 0.372 0.000 2.487 92 V HA 0.463 4.583 4.120 -0.000 0.000 0.298 92 V C -0.807 175.541 176.094 0.424 0.000 1.028 92 V CA -0.796 61.692 62.300 0.314 0.000 0.860 92 V CB 1.605 33.551 31.823 0.205 0.000 0.991 92 V HN 0.521 nan 8.190 nan 0.000 0.427 93 L N 4.384 125.826 121.223 0.365 0.000 2.318 93 L HA 0.541 4.881 4.340 -0.000 0.000 0.277 93 L C 0.265 177.463 176.870 0.548 0.000 1.008 93 L CA -0.281 54.800 54.840 0.403 0.000 0.846 93 L CB 1.597 43.770 42.059 0.191 0.000 1.220 93 L HN 0.660 nan 8.230 nan 0.000 0.423 94 E N 3.668 124.151 120.200 0.473 0.000 2.383 94 E HA 0.383 4.733 4.350 -0.000 0.000 0.264 94 E C -1.306 175.561 176.600 0.444 0.000 1.050 94 E CA -0.319 56.273 56.400 0.320 0.000 0.896 94 E CB 0.897 30.750 29.700 0.256 0.000 0.982 94 E HN 0.385 nan 8.360 nan 0.000 0.424 95 F N 0.959 121.014 119.950 0.175 0.000 2.643 95 F HA 0.535 5.062 4.527 -0.000 0.000 0.314 95 F C -1.389 174.328 175.800 -0.139 0.000 1.096 95 F CA -1.350 56.592 58.000 -0.097 0.000 0.953 95 F CB 0.797 39.513 39.000 -0.473 0.000 1.345 95 F HN 0.403 nan 8.300 nan 0.000 0.468 96 N N 0.713 119.413 118.700 -0.001 0.000 2.262 96 N HA 0.891 5.631 4.740 -0.000 0.000 0.295 96 N C -1.389 174.130 175.510 0.014 0.000 1.161 96 N CA -0.459 52.597 53.050 0.010 0.000 0.767 96 N CB 2.418 40.897 38.487 -0.013 0.000 1.499 96 N HN 1.218 nan 8.380 nan 0.000 0.476 97 A N 0.327 123.205 122.820 0.096 0.000 2.511 97 A HA 0.682 5.002 4.320 -0.000 0.000 0.293 97 A C -1.797 175.850 177.584 0.104 0.000 1.098 97 A CA -0.842 51.268 52.037 0.121 0.000 0.643 97 A CB 0.931 20.075 19.000 0.240 0.000 1.302 97 A HN 1.063 nan 8.150 nan 0.000 0.446 101 D N 0.757 121.170 120.400 0.023 0.000 2.319 101 D HA 0.116 4.756 4.640 -0.000 0.000 0.230 101 D C 0.149 176.462 176.300 0.022 0.000 1.094 101 D CA 0.211 54.223 54.000 0.021 0.000 0.856 101 D CB 0.107 40.918 40.800 0.017 0.000 0.915 101 D HN 0.459 nan 8.370 nan 0.000 0.517 102 E N 0.768 120.984 120.200 0.026 0.000 2.046 102 E HA 0.304 4.654 4.350 -0.000 0.000 0.279 102 E C -0.156 176.464 176.600 0.034 0.000 0.989 102 E CA -0.483 55.934 56.400 0.027 0.000 0.798 102 E CB 1.485 31.202 29.700 0.027 0.000 1.086 102 E HN 0.257 nan 8.360 nan 0.000 0.399 103 L N 4.386 125.626 121.223 0.029 0.000 2.418 103 L HA 0.475 4.815 4.340 -0.000 0.000 0.265 103 L C -0.176 176.714 176.870 0.034 0.000 1.143 103 L CA -0.656 54.203 54.840 0.032 0.000 0.809 103 L CB 0.249 42.322 42.059 0.023 0.000 1.124 103 L HN 0.428 nan 8.230 nan 0.000 0.456 104 L N -0.069 121.180 121.223 0.042 0.000 2.540 104 L HA 0.870 5.210 4.340 -0.000 0.000 0.256 104 L C -0.426 176.452 176.870 0.012 0.000 1.001 104 L CA -0.401 54.460 54.840 0.036 0.000 0.843 104 L CB 2.054 44.154 42.059 0.070 0.000 1.436 104 L HN 0.594 nan 8.230 nan 0.000 0.410 105 T N -1.898 112.624 114.554 -0.054 0.000 2.907 105 T HA 1.022 5.372 4.350 -0.000 0.000 0.290 105 T C -0.129 174.355 174.700 -0.360 0.000 1.066 105 T CA -0.255 61.741 62.100 -0.174 0.000 1.012 105 T CB 1.693 70.479 68.868 -0.137 0.000 1.184 105 T HN 1.524 nan 8.240 nan 0.000 0.522 106 G N -0.570 107.733 108.800 -0.828 0.000 2.550 106 G HA2 0.650 4.610 3.960 -0.000 0.000 0.293 106 G HA3 0.650 4.610 3.960 -0.000 0.000 0.293 106 G C -1.213 173.114 174.900 -0.955 0.000 1.402 106 G CA -0.195 44.319 45.100 -0.977 0.000 0.784 106 G HN 1.749 nan 8.290 nan 0.000 0.482 107 V N -2.461 117.248 119.914 -0.341 0.000 2.876 107 V HA 0.811 4.931 4.120 -0.000 0.000 0.312 107 V C -1.666 174.694 176.094 0.443 0.000 1.085 107 V CA -1.162 61.196 62.300 0.096 0.000 0.945 107 V CB 2.340 34.216 31.823 0.088 0.000 1.017 107 V HN 0.531 nan 8.190 nan 0.000 0.428 108 D N 3.534 124.284 120.400 0.584 0.000 2.349 108 D HA 0.465 5.105 4.640 -0.000 0.000 0.232 108 D C -0.625 175.810 176.300 0.225 0.000 1.071 108 D CA 0.138 54.404 54.000 0.444 0.000 0.832 108 D CB 2.250 43.384 40.800 0.556 0.000 1.086 108 D HN 0.786 nan 8.370 nan 0.000 0.504 109 L N 3.659 124.960 121.223 0.130 0.000 2.272 109 L HA 0.508 4.848 4.340 -0.000 0.000 0.289 109 L C -1.038 175.814 176.870 -0.031 0.000 1.032 109 L CA -0.459 54.420 54.840 0.064 0.000 0.810 109 L CB 0.394 42.482 42.059 0.049 0.000 1.205 109 L HN 0.267 nan 8.230 nan 0.000 0.422 110 I N 4.780 125.314 120.570 -0.061 0.000 2.447 110 I HA 0.410 4.580 4.170 -0.000 0.000 0.287 110 I C -0.723 175.304 176.117 -0.150 0.000 1.023 110 I CA -0.694 60.466 61.300 -0.234 0.000 1.083 110 I CB 1.879 39.626 38.000 -0.422 0.000 1.245 110 I HN 0.494 nan 8.210 nan 0.000 0.434 111 E N 5.530 125.577 120.200 -0.255 0.000 2.183 111 E HA 0.557 4.907 4.350 -0.000 0.000 0.271 111 E C -1.318 175.099 176.600 -0.305 0.000 0.919 111 E CA -0.528 55.787 56.400 -0.141 0.000 0.781 111 E CB 2.662 32.316 29.700 -0.077 0.000 1.140 111 E HN 0.261 nan 8.360 nan 0.000 0.402 112 F N 1.697 121.641 119.950 -0.011 0.000 2.538 112 F HA 0.240 4.767 4.527 -0.000 0.000 0.325 112 F C 0.961 176.764 175.800 0.004 0.000 1.066 112 F CA -1.036 56.969 58.000 0.009 0.000 0.946 112 F CB 1.149 40.171 39.000 0.037 0.000 1.199 112 F HN 0.315 nan 8.300 nan 0.000 0.473 113 N N -0.255 118.564 118.700 0.199 0.000 2.405 113 N HA 0.111 4.851 4.740 -0.000 0.000 0.269 113 N C 0.234 175.820 175.510 0.126 0.000 1.249 113 N CA -0.407 52.717 53.050 0.122 0.000 0.974 113 N CB 0.273 38.809 38.487 0.081 0.000 1.204 113 N HN 0.446 nan 8.380 nan 0.000 0.565 114 D N -0.927 119.519 120.400 0.077 0.000 2.263 114 D HA -0.042 4.598 4.640 -0.000 0.000 0.208 114 D C 1.112 177.445 176.300 0.055 0.000 0.971 114 D CA 1.153 55.187 54.000 0.056 0.000 0.867 114 D CB -0.363 40.459 40.800 0.037 0.000 0.929 114 D HN 0.701 nan 8.370 nan 0.000 0.492 115 A N -0.510 122.352 122.820 0.069 0.000 2.251 115 A HA 0.420 4.740 4.320 -0.000 0.000 0.209 115 A C 1.639 179.276 177.584 0.088 0.000 1.187 115 A CA 0.834 52.910 52.037 0.065 0.000 0.823 115 A CB -0.192 18.845 19.000 0.062 0.000 0.846 115 A HN 0.200 nan 8.150 nan 0.000 0.486 116 G N -0.399 108.477 108.800 0.126 0.000 2.160 116 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.244 116 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.244 116 G C -0.124 174.990 174.900 0.357 0.000 1.022 116 G CA 0.385 45.585 45.100 0.166 0.000 0.741 116 G HN 0.379 nan 8.290 nan 0.000 0.508 117 K N -0.041 120.551 120.400 0.321 0.000 2.156 117 K HA 0.599 4.919 4.320 -0.000 0.000 0.254 117 K C 0.685 177.357 176.600 0.120 0.000 0.950 117 K CA -1.141 55.290 56.287 0.240 0.000 0.849 117 K CB 1.661 34.236 32.500 0.124 0.000 1.100 117 K HN 0.238 nan 8.250 nan 0.000 0.434 118 I N 2.252 122.779 120.570 -0.071 0.000 2.517 118 I HA -0.058 4.112 4.170 -0.000 0.000 0.285 118 I C 1.566 177.583 176.117 -0.167 0.000 1.106 118 I CA 0.254 61.340 61.300 -0.358 0.000 1.402 118 I CB 0.604 38.370 38.000 -0.390 0.000 1.399 118 I HN 0.728 nan 8.210 nan 0.000 0.535 119 T N -0.074 114.378 114.554 -0.170 0.000 3.015 119 T HA 0.135 4.485 4.350 -0.000 0.000 0.250 119 T C 0.199 174.858 174.700 -0.069 0.000 1.057 119 T CA -0.021 62.035 62.100 -0.073 0.000 1.066 119 T CB 0.257 69.104 68.868 -0.034 0.000 0.959 119 T HN 0.534 nan 8.240 nan 0.000 0.488 120 D N -0.061 120.266 120.400 -0.122 0.000 2.977 120 D HA 0.499 5.139 4.640 -0.000 0.000 0.220 120 D C -2.059 174.178 176.300 -0.106 0.000 1.267 120 D CA -0.662 53.293 54.000 -0.075 0.000 0.884 120 D CB 2.072 42.840 40.800 -0.055 0.000 1.667 120 D HN 0.203 nan 8.370 nan 0.000 0.536 121 L N 4.076 125.294 121.223 -0.008 0.000 2.376 121 L HA 0.697 5.037 4.340 -0.000 0.000 0.275 121 L C -1.741 175.236 176.870 0.179 0.000 0.987 121 L CA -0.575 54.285 54.840 0.033 0.000 0.828 121 L CB 1.725 43.808 42.059 0.040 0.000 1.249 121 L HN 0.242 nan 8.230 nan 0.000 0.409 122 V N 5.811 125.789 119.914 0.107 0.000 2.495 122 V HA 0.704 4.824 4.120 -0.000 0.000 0.298 122 V C -0.064 176.132 176.094 0.170 0.000 1.031 122 V CA -0.517 61.841 62.300 0.097 0.000 0.871 122 V CB 1.705 33.540 31.823 0.020 0.000 0.988 122 V HN 0.626 nan 8.190 nan 0.000 0.432 127 P HA 0.112 nan 4.420 nan 0.000 0.277 127 P C 0.350 177.656 177.300 0.010 0.000 1.240 127 P CA -0.090 63.012 63.100 0.003 0.000 0.798 127 P CB 1.402 33.104 31.700 0.004 0.000 0.979 128 A N 2.717 125.542 122.820 0.008 0.000 1.948 128 A HA -0.231 4.089 4.320 -0.000 0.000 0.220 128 A C 2.257 179.850 177.584 0.015 0.000 1.177 128 A CA 2.649 54.693 52.037 0.012 0.000 0.636 128 A CB -1.827 17.179 19.000 0.009 0.000 0.815 128 A HN 0.694 nan 8.150 nan 0.000 0.449 129 S N -0.473 115.234 115.700 0.012 0.000 2.382 129 S HA -0.131 4.339 4.470 -0.000 0.000 0.228 129 S C 1.702 176.311 174.600 0.017 0.000 1.027 129 S CA 1.491 59.699 58.200 0.013 0.000 0.991 129 S CB -0.945 62.261 63.200 0.010 0.000 0.823 129 S HN 0.287 nan 8.310 nan 0.000 0.469 130 V N 1.679 121.605 119.914 0.020 0.000 2.453 130 V HA -0.081 4.039 4.120 -0.000 0.000 0.247 130 V C 2.614 178.726 176.094 0.030 0.000 1.048 130 V CA 1.344 63.660 62.300 0.025 0.000 1.049 130 V CB -0.680 31.161 31.823 0.029 0.000 0.672 130 V HN 0.458 nan 8.190 nan 0.000 0.457 131 V N -0.097 119.836 119.914 0.031 0.000 2.407 131 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 131 V C 2.337 178.448 176.094 0.029 0.000 1.055 131 V CA 1.455 63.777 62.300 0.036 0.000 1.049 131 V CB -0.534 31.311 31.823 0.036 0.000 0.662 131 V HN 0.376 nan 8.190 nan 0.000 0.455 132 I N 0.471 121.055 120.570 0.023 0.000 2.127 132 I HA -0.205 3.965 4.170 -0.000 0.000 0.241 132 I C 2.334 178.463 176.117 0.019 0.000 1.075 132 I CA 1.755 63.067 61.300 0.020 0.000 1.334 132 I CB -1.312 36.697 38.000 0.016 0.000 1.040 132 I HN 0.347 nan 8.210 nan 0.000 0.405 133 D N 0.705 121.117 120.400 0.019 0.000 2.097 133 D HA -0.182 4.458 4.640 -0.000 0.000 0.195 133 D C 2.304 178.615 176.300 0.018 0.000 0.989 133 D CA 0.940 54.950 54.000 0.018 0.000 0.827 133 D CB -0.435 40.376 40.800 0.018 0.000 0.966 133 D HN 0.282 nan 8.370 nan 0.000 0.456 134 L N 0.434 121.670 121.223 0.022 0.000 2.083 134 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 134 L C 2.331 179.211 176.870 0.015 0.000 1.083 134 L CA 1.432 56.284 54.840 0.021 0.000 0.752 134 L CB -0.248 41.829 42.059 0.030 0.000 0.899 134 L HN -0.064 nan 8.230 nan 0.000 0.433 135 S N -1.137 114.575 115.700 0.020 0.000 2.382 135 S HA -0.163 4.307 4.470 -0.000 0.000 0.228 135 S C 1.902 176.511 174.600 0.015 0.000 1.027 135 S CA 1.458 59.669 58.200 0.020 0.000 0.991 135 S CB -0.338 62.877 63.200 0.026 0.000 0.823 135 S HN 0.352 nan 8.310 nan 0.000 0.469 136 V N 1.592 121.514 119.914 0.014 0.000 2.287 136 V HA -0.131 3.989 4.120 -0.000 0.000 0.248 136 V C 2.680 178.778 176.094 0.007 0.000 1.053 136 V CA 2.319 64.626 62.300 0.011 0.000 1.027 136 V CB -0.853 30.977 31.823 0.011 0.000 0.646 136 V HN 0.531 nan 8.190 nan 0.000 0.447 137 E N 0.187 120.391 120.200 0.006 0.000 2.106 137 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 137 E C 2.012 178.608 176.600 -0.006 0.000 0.984 137 E CA 1.274 57.675 56.400 0.001 0.000 0.806 137 E CB -0.338 29.364 29.700 0.003 0.000 0.750 137 E HN 0.344 nan 8.360 nan 0.000 0.458 138 V N 0.247 120.156 119.914 -0.008 0.000 2.343 138 V HA -0.204 3.916 4.120 -0.000 0.000 0.247 138 V C 2.281 178.363 176.094 -0.020 0.000 1.051 138 V CA 1.919 64.206 62.300 -0.021 0.000 1.036 138 V CB -1.100 30.711 31.823 -0.020 0.000 0.654 138 V HN 0.506 nan 8.190 nan 0.000 0.451 139 G N -0.222 108.574 108.800 -0.007 0.000 2.440 139 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.218 139 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.218 139 G C 1.661 176.556 174.900 -0.009 0.000 1.154 139 G CA 0.966 46.064 45.100 -0.004 0.000 0.767 139 G HN 0.491 nan 8.290 nan 0.000 0.552 140 K N -0.115 120.281 120.400 -0.007 0.000 2.097 140 K HA 0.017 4.337 4.320 -0.000 0.000 0.205 140 K C 2.745 179.336 176.600 -0.014 0.000 1.050 140 K CA 0.574 56.856 56.287 -0.007 0.000 0.938 140 K CB -0.100 32.398 32.500 -0.003 0.000 0.718 140 K HN 0.068 nan 8.250 nan 0.000 0.442 141 R N 0.856 121.344 120.500 -0.020 0.000 2.096 141 R HA -0.063 4.277 4.340 -0.000 0.000 0.235 141 R C 2.272 178.548 176.300 -0.040 0.000 1.127 141 R CA 1.148 57.230 56.100 -0.029 0.000 0.968 141 R CB -0.578 29.700 30.300 -0.037 0.000 0.861 141 R HN 0.275 nan 8.270 nan 0.000 0.440 142 I N 0.754 121.297 120.570 -0.044 0.000 2.179 142 I HA -0.237 3.933 4.170 -0.000 0.000 0.242 142 I C 2.588 178.683 176.117 -0.036 0.000 1.088 142 I CA 1.334 62.603 61.300 -0.052 0.000 1.357 142 I CB -0.491 37.477 38.000 -0.052 0.000 1.051 142 I HN 0.090 nan 8.210 nan 0.000 0.409 143 A N 0.607 123.413 122.820 -0.023 0.000 1.978 143 A HA -0.129 4.191 4.320 -0.000 0.000 0.220 143 A C 2.274 179.848 177.584 -0.015 0.000 1.170 143 A CA 1.891 53.919 52.037 -0.015 0.000 0.636 143 A CB -0.668 18.327 19.000 -0.008 0.000 0.810 143 A HN 0.456 nan 8.150 nan 0.000 0.448 144 A N -0.886 121.924 122.820 -0.017 0.000 2.307 144 A HA 0.622 4.942 4.320 -0.000 0.000 0.218 144 A C 1.154 178.728 177.584 -0.018 0.000 1.228 144 A CA 0.543 52.572 52.037 -0.014 0.000 0.857 144 A CB -0.884 18.109 19.000 -0.011 0.000 0.897 144 A HN 0.990 nan 8.150 nan 0.000 0.495 145 A N -0.206 122.598 122.820 -0.027 0.000 2.540 145 A HA 0.326 4.646 4.320 -0.000 0.000 0.239 145 A C 0.919 178.491 177.584 -0.020 0.000 1.061 145 A CA 0.086 52.105 52.037 -0.031 0.000 0.758 145 A CB 0.249 19.220 19.000 -0.048 0.000 0.991 145 A HN 0.399 nan 8.150 nan 0.000 0.502 146 Q N 0.305 120.097 119.800 -0.014 0.000 2.352 146 Q HA 0.153 4.493 4.340 -0.000 0.000 0.212 146 Q C 0.294 176.292 176.000 -0.004 0.000 0.888 146 Q CA 0.971 56.770 55.803 -0.006 0.000 0.934 146 Q CB 0.327 29.064 28.738 -0.001 0.000 1.093 146 Q HN 1.042 nan 8.270 nan 0.000 0.523 147 S N 0.000 115.697 115.700 -0.006 0.000 2.498 147 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 147 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 147 S CB 0.000 63.209 63.200 0.014 0.000 0.593 147 S HN 0.000 nan 8.310 nan 0.000 0.517