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 2r0o_1_A DATA FIRST_RESID 46 DATA SEQUENCE FAWEKQQRKT FTAWCNSHLR KAGTQIENID EDFRDGLKLM LLLEVISGER DATA SEQUENCE LPKPERGKMR VHKINNVNKA LDFIASKGVK LVSIGAEEIV DGNAKMTLGM DATA SEQUENCE IWTIILRFAI QDISVEETSA KEGLLLWCQR KTAPYKNVNV QNFHISWKDG DATA SEQUENCE LAFNALIHRH RPELIEYDKL RKDDPVTNLN NAFEVAEKYL DIPKMLDAED DATA SEQUENCE IVNTARPDEE AIMTYVSSFY HAFSGAL 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 46 F HA 0.000 nan 4.527 nan 0.000 0.279 46 F C 0.000 175.714 175.800 -0.143 0.000 0.967 46 F CA 0.000 57.941 58.000 -0.098 0.000 1.383 46 F CB 0.000 39.104 39.000 0.173 0.000 1.145 47 A N -0.124 122.835 122.820 0.230 0.000 2.209 47 A HA -0.068 4.253 4.320 0.001 0.000 0.212 47 A C 1.491 179.148 177.584 0.122 0.000 1.158 47 A CA 1.250 53.350 52.037 0.105 0.000 0.742 47 A CB -1.235 17.828 19.000 0.106 0.000 0.790 47 A HN 0.788 nan 8.150 nan 0.000 0.472 48 W N 0.957 122.302 121.300 0.073 0.000 2.358 48 W HA -0.149 4.513 4.660 0.003 0.000 0.303 48 W C 1.376 177.859 176.519 -0.061 0.000 1.208 48 W CA 1.604 58.945 57.345 -0.006 0.000 1.274 48 W CB -0.627 28.847 29.460 0.023 0.000 1.138 48 W HN 0.367 nan 8.180 nan 0.000 0.515 49 E N 0.554 120.477 120.200 -0.460 0.000 2.072 49 E HA -0.197 4.153 4.350 0.001 0.000 0.190 49 E C 2.356 178.812 176.600 -0.240 0.000 0.982 49 E CA 1.718 57.772 56.400 -0.576 0.000 0.803 49 E CB -0.343 28.911 29.700 -0.744 0.000 0.755 49 E HN 0.247 nan 8.360 nan 0.000 0.453 50 K N 0.389 120.689 120.400 -0.167 0.000 2.063 50 K HA -0.242 4.079 4.320 0.001 0.000 0.208 50 K C 2.118 178.668 176.600 -0.083 0.000 1.048 50 K CA 1.599 57.826 56.287 -0.100 0.000 0.928 50 K CB -0.018 32.443 32.500 -0.066 0.000 0.713 50 K HN 0.186 nan 8.250 nan 0.000 0.442 51 Q N 0.127 119.889 119.800 -0.063 0.000 2.046 51 Q HA -0.177 4.164 4.340 0.001 0.000 0.200 51 Q C 2.291 178.195 176.000 -0.159 0.000 0.975 51 Q CA 1.549 57.312 55.803 -0.067 0.000 0.836 51 Q CB 0.011 28.739 28.738 -0.017 0.000 0.896 51 Q HN 0.456 nan 8.270 nan 0.000 0.428 52 Q N 0.036 119.693 119.800 -0.238 0.000 2.119 52 Q HA -0.122 4.219 4.340 0.001 0.000 0.201 52 Q C 2.119 177.833 176.000 -0.477 0.000 0.972 52 Q CA 0.852 56.276 55.803 -0.632 0.000 0.847 52 Q CB 0.000 28.358 28.738 -0.633 0.000 0.903 52 Q HN 0.264 nan 8.270 nan 0.000 0.433 53 R N 0.729 121.111 120.500 -0.197 0.000 2.083 53 R HA -0.143 4.198 4.340 0.001 0.000 0.237 53 R C 2.380 178.675 176.300 -0.008 0.000 1.137 53 R CA 1.357 57.424 56.100 -0.055 0.000 0.951 53 R CB -0.204 30.072 30.300 -0.040 0.000 0.851 53 R HN 0.112 nan 8.270 nan 0.000 0.434 54 K N 0.147 120.523 120.400 -0.041 0.000 2.002 54 K HA -0.134 4.187 4.320 0.001 0.000 0.209 54 K C 1.862 178.481 176.600 0.032 0.000 1.048 54 K CA 2.042 58.322 56.287 -0.012 0.000 0.930 54 K CB -0.114 32.362 32.500 -0.041 0.000 0.714 54 K HN 0.093 nan 8.250 nan 0.000 0.438 55 T N 1.157 115.715 114.554 0.006 0.000 2.746 55 T HA -0.102 4.249 4.350 0.001 0.000 0.267 55 T C 1.652 176.590 174.700 0.397 0.000 1.039 55 T CA 1.293 63.468 62.100 0.125 0.000 1.142 55 T CB -0.244 68.673 68.868 0.082 0.000 0.866 55 T HN 0.128 nan 8.240 nan 0.000 0.444 56 F N 1.854 121.916 119.950 0.187 0.000 2.206 56 F HA 0.010 4.537 4.527 0.001 0.000 0.298 56 F C 2.760 178.761 175.800 0.335 0.000 1.090 56 F CA 0.369 58.533 58.000 0.273 0.000 1.323 56 F CB -1.840 37.304 39.000 0.240 0.000 1.028 56 F HN 0.141 nan 8.300 nan 0.000 0.492 57 T N 0.441 115.237 114.554 0.403 0.000 2.674 57 T HA -0.164 4.186 4.350 0.001 0.000 0.265 57 T C 2.349 177.187 174.700 0.230 0.000 1.039 57 T CA 1.607 63.867 62.100 0.266 0.000 1.150 57 T CB -0.713 68.237 68.868 0.136 0.000 0.864 57 T HN 0.232 nan 8.240 nan 0.000 0.427 58 A N 0.444 123.384 122.820 0.200 0.000 1.908 58 A HA -0.149 4.172 4.320 0.001 0.000 0.218 58 A C 2.070 179.771 177.584 0.196 0.000 1.181 58 A CA 1.804 53.927 52.037 0.143 0.000 0.627 58 A CB -1.235 17.818 19.000 0.088 0.000 0.818 58 A HN 0.715 nan 8.150 nan 0.000 0.445 59 W N 0.200 121.589 121.300 0.148 0.000 2.354 59 W HA -0.245 4.417 4.660 0.003 0.000 0.315 59 W C 2.398 179.016 176.519 0.165 0.000 1.206 59 W CA 2.035 59.475 57.345 0.158 0.000 1.290 59 W CB -0.725 28.875 29.460 0.233 0.000 1.152 59 W HN 0.369 nan 8.180 nan 0.000 0.489 60 C N 0.980 120.542 119.300 0.437 0.000 2.413 60 C HA -0.233 4.228 4.460 0.001 0.000 0.276 60 C C 2.432 177.433 174.990 0.017 0.000 1.248 60 C CA 1.534 60.694 59.018 0.238 0.000 1.742 60 C CB -1.621 26.402 27.740 0.471 0.000 2.017 60 C HN 0.436 nan 8.230 nan 0.000 0.481 61 N N 1.151 119.862 118.700 0.019 0.000 2.244 61 N HA -0.093 4.648 4.740 0.001 0.000 0.183 61 N C 1.996 177.418 175.510 -0.146 0.000 1.016 61 N CA 1.686 54.708 53.050 -0.047 0.000 0.866 61 N CB -0.564 37.909 38.487 -0.023 0.000 0.980 61 N HN 0.697 nan 8.380 nan 0.000 0.430 62 S N 0.092 115.643 115.700 -0.248 0.000 2.419 62 S HA -0.147 4.324 4.470 0.001 0.000 0.235 62 S C 1.533 175.784 174.600 -0.582 0.000 1.019 62 S CA 0.943 58.896 58.200 -0.411 0.000 0.982 62 S CB -0.386 62.512 63.200 -0.504 0.000 0.789 62 S HN 0.391 nan 8.310 nan 0.000 0.490 63 H N 0.770 119.617 119.070 -0.371 0.000 2.451 63 H HA 0.330 4.887 4.556 0.001 0.000 0.294 63 H C 2.130 177.331 175.328 -0.212 0.000 1.028 63 H CA 0.906 56.749 56.048 -0.341 0.000 1.349 63 H CB -0.303 29.154 29.762 -0.507 0.000 1.444 63 H HN 0.352 nan 8.280 nan 0.000 0.538 64 L N 1.525 122.712 121.223 -0.060 0.000 2.191 64 L HA -0.156 4.185 4.340 0.001 0.000 0.212 64 L C 2.748 179.583 176.870 -0.057 0.000 1.103 64 L CA 0.952 55.768 54.840 -0.039 0.000 0.769 64 L CB -0.235 41.820 42.059 -0.008 0.000 0.908 64 L HN 0.285 nan 8.230 nan 0.000 0.438 65 R N 0.558 121.010 120.500 -0.081 0.000 2.127 65 R HA -0.198 4.143 4.340 0.001 0.000 0.238 65 R C 1.809 178.068 176.300 -0.069 0.000 1.134 65 R CA 1.312 57.366 56.100 -0.076 0.000 0.975 65 R CB -0.508 29.736 30.300 -0.092 0.000 0.865 65 R HN 0.308 nan 8.270 nan 0.000 0.447 66 K N 0.456 120.812 120.400 -0.073 0.000 2.365 66 K HA 0.072 4.393 4.320 0.001 0.000 0.199 66 K C 1.340 177.908 176.600 -0.054 0.000 1.045 66 K CA 0.915 57.165 56.287 -0.062 0.000 0.962 66 K CB 0.324 32.789 32.500 -0.059 0.000 0.759 66 K HN 0.303 nan 8.250 nan 0.000 0.469 67 A N 0.308 123.096 122.820 -0.053 0.000 2.500 67 A HA 0.341 4.662 4.320 0.001 0.000 0.267 67 A C 1.014 178.572 177.584 -0.044 0.000 1.290 67 A CA 0.319 52.326 52.037 -0.050 0.000 0.928 67 A CB -0.021 18.948 19.000 -0.053 0.000 1.066 67 A HN 0.296 nan 8.150 nan 0.000 0.516 68 G N -1.109 107.664 108.800 -0.044 0.000 2.160 68 G HA2 -0.186 3.775 3.960 0.001 0.000 0.251 68 G HA3 -0.186 3.775 3.960 0.001 0.000 0.251 68 G C 0.348 175.224 174.900 -0.039 0.000 1.008 68 G CA 1.062 46.137 45.100 -0.041 0.000 0.724 68 G HN 1.222 nan 8.290 nan 0.000 0.514 69 T N -1.460 113.070 114.554 -0.040 0.000 2.598 69 T HA 0.744 5.095 4.350 0.001 0.000 0.289 69 T C -0.974 173.701 174.700 -0.042 0.000 1.056 69 T CA 0.805 62.881 62.100 -0.039 0.000 1.088 69 T CB 1.560 70.408 68.868 -0.033 0.000 1.519 69 T HN 1.378 nan 8.240 nan 0.000 0.488 70 Q N 0.401 120.174 119.800 -0.045 0.000 2.702 70 Q HA 0.606 4.947 4.340 0.001 0.000 0.289 70 Q C -1.598 174.355 176.000 -0.079 0.000 0.923 70 Q CA -1.030 54.742 55.803 -0.053 0.000 0.787 70 Q CB 1.122 29.830 28.738 -0.051 0.000 1.476 70 Q HN 0.872 nan 8.270 nan 0.000 0.402 71 I N -2.449 118.058 120.570 -0.105 0.000 2.910 71 I HA 0.582 4.753 4.170 0.001 0.000 0.310 71 I C -0.255 175.795 176.117 -0.112 0.000 1.043 71 I CA -0.735 60.460 61.300 -0.174 0.000 1.053 71 I CB 2.399 40.179 38.000 -0.368 0.000 1.242 71 I HN 0.892 nan 8.210 nan 0.000 0.452 72 E N 1.004 121.137 120.200 -0.112 0.000 2.399 72 E HA 0.156 4.507 4.350 0.001 0.000 0.206 72 E C -0.185 176.377 176.600 -0.063 0.000 0.812 72 E CA 0.009 56.367 56.400 -0.070 0.000 1.138 72 E CB 0.769 30.434 29.700 -0.058 0.000 1.140 72 E HN 0.743 nan 8.360 nan 0.000 0.536 73 N N 1.140 119.788 118.700 -0.086 0.000 2.573 73 N HA 0.219 4.960 4.740 0.001 0.000 0.262 73 N C 0.200 175.661 175.510 -0.081 0.000 1.029 73 N CA -0.057 52.956 53.050 -0.062 0.000 0.882 73 N CB 1.009 39.467 38.487 -0.047 0.000 1.204 73 N HN 0.002 nan 8.380 nan 0.000 0.519 74 I N 2.443 122.992 120.570 -0.035 0.000 2.567 74 I HA -0.209 3.962 4.170 0.001 0.000 0.257 74 I C 0.813 176.981 176.117 0.085 0.000 1.184 74 I CA 1.426 62.733 61.300 0.013 0.000 1.451 74 I CB 0.171 38.269 38.000 0.164 0.000 1.089 74 I HN 0.636 nan 8.210 nan 0.000 0.441 75 D N -1.211 119.222 120.400 0.055 0.000 2.339 75 D HA -0.112 4.529 4.640 0.001 0.000 0.217 75 D C 1.604 177.932 176.300 0.046 0.000 1.050 75 D CA 0.239 54.282 54.000 0.072 0.000 0.856 75 D CB 0.201 41.034 40.800 0.056 0.000 0.922 75 D HN 0.328 nan 8.370 nan 0.000 0.518 76 E N 0.177 120.380 120.200 0.006 0.000 2.367 76 E HA 0.007 4.358 4.350 0.001 0.000 0.204 76 E C 0.729 177.312 176.600 -0.027 0.000 0.840 76 E CA 0.447 56.845 56.400 -0.004 0.000 1.051 76 E CB 0.039 29.728 29.700 -0.018 0.000 1.051 76 E HN -0.054 nan 8.360 nan 0.000 0.509 77 D N -0.286 120.042 120.400 -0.120 0.000 2.363 77 D HA 0.009 4.650 4.640 0.001 0.000 0.226 77 D C 0.412 176.565 176.300 -0.246 0.000 1.020 77 D CA 0.492 54.364 54.000 -0.213 0.000 0.892 77 D CB 0.040 40.653 40.800 -0.312 0.000 0.900 77 D HN 0.296 nan 8.370 nan 0.000 0.531 78 F N -0.230 119.743 119.950 0.039 0.000 2.682 78 F HA 0.258 4.786 4.527 0.002 0.000 0.308 78 F C 2.051 177.872 175.800 0.035 0.000 1.093 78 F CA -0.508 57.515 58.000 0.039 0.000 1.244 78 F CB 0.553 39.587 39.000 0.056 0.000 1.052 78 F HN -0.244 nan 8.300 nan 0.000 0.573 79 R N 0.791 121.396 120.500 0.175 0.000 2.120 79 R HA -0.157 4.184 4.340 0.001 0.000 0.234 79 R C 1.548 177.907 176.300 0.098 0.000 1.123 79 R CA 1.731 57.902 56.100 0.119 0.000 0.975 79 R CB -0.412 29.934 30.300 0.077 0.000 0.866 79 R HN 0.315 nan 8.270 nan 0.000 0.446 80 D N -1.133 119.322 120.400 0.092 0.000 2.349 80 D HA 0.016 4.656 4.640 0.001 0.000 0.224 80 D C 1.224 177.576 176.300 0.085 0.000 1.029 80 D CA 0.895 54.943 54.000 0.079 0.000 0.879 80 D CB 0.111 40.947 40.800 0.061 0.000 0.906 80 D HN 0.264 nan 8.370 nan 0.000 0.528 81 G N 0.410 109.279 108.800 0.114 0.000 2.245 81 G HA2 -0.383 3.578 3.960 0.001 0.000 0.264 81 G HA3 -0.383 3.578 3.960 0.001 0.000 0.264 81 G C 1.103 176.052 174.900 0.083 0.000 0.985 81 G CA 0.650 45.807 45.100 0.095 0.000 0.625 81 G HN 0.435 nan 8.290 nan 0.000 0.536 82 L N -0.325 120.947 121.223 0.082 0.000 2.027 82 L HA 0.039 4.380 4.340 0.001 0.000 0.206 82 L C 2.875 179.783 176.870 0.064 0.000 1.074 82 L CA 2.025 56.894 54.840 0.048 0.000 0.745 82 L CB -0.429 41.648 42.059 0.029 0.000 0.898 82 L HN 0.204 nan 8.230 nan 0.000 0.433 83 K N -0.397 120.086 120.400 0.138 0.000 2.296 83 K HA -0.087 4.234 4.320 0.001 0.000 0.200 83 K C 1.940 178.712 176.600 0.287 0.000 1.048 83 K CA 0.479 56.876 56.287 0.183 0.000 0.966 83 K CB 0.029 32.616 32.500 0.146 0.000 0.754 83 K HN 0.074 nan 8.250 nan 0.000 0.466 84 L N 1.151 122.533 121.223 0.265 0.000 2.027 84 L HA -0.103 4.238 4.340 0.001 0.000 0.206 84 L C 2.039 178.841 176.870 -0.114 0.000 1.074 84 L CA 1.647 56.441 54.840 -0.076 0.000 0.745 84 L CB -0.235 41.726 42.059 -0.163 0.000 0.898 84 L HN 0.129 nan 8.230 nan 0.000 0.433 85 M N -1.387 118.167 119.600 -0.076 0.000 2.108 85 M HA -0.260 4.221 4.480 0.001 0.000 0.261 85 M C 2.256 178.456 176.300 -0.167 0.000 1.066 85 M CA 1.790 57.007 55.300 -0.139 0.000 1.107 85 M CB -0.470 32.068 32.600 -0.103 0.000 1.356 85 M HN 0.288 nan 8.290 nan 0.000 0.406 86 L N -0.093 121.074 121.223 -0.092 0.000 2.012 86 L HA -0.246 4.095 4.340 0.001 0.000 0.210 86 L C 2.541 179.340 176.870 -0.118 0.000 1.073 86 L CA 1.012 55.797 54.840 -0.092 0.000 0.748 86 L CB -0.573 41.464 42.059 -0.036 0.000 0.891 86 L HN 0.324 nan 8.230 nan 0.000 0.431 87 L N -0.073 121.100 121.223 -0.084 0.000 2.013 87 L HA -0.253 4.088 4.340 0.001 0.000 0.212 87 L C 2.315 179.033 176.870 -0.253 0.000 1.073 87 L CA 1.826 56.594 54.840 -0.119 0.000 0.753 87 L CB -0.446 41.586 42.059 -0.044 0.000 0.890 87 L HN 0.123 nan 8.230 nan 0.000 0.432 88 L N -0.792 120.243 121.223 -0.312 0.000 2.083 88 L HA -0.189 4.152 4.340 0.001 0.000 0.209 88 L C 2.553 179.148 176.870 -0.458 0.000 1.083 88 L CA 1.366 55.928 54.840 -0.463 0.000 0.752 88 L CB -0.628 41.154 42.059 -0.462 0.000 0.899 88 L HN 0.377 nan 8.230 nan 0.000 0.433 89 E N -0.367 119.601 120.200 -0.386 0.000 2.077 89 E HA -0.191 4.159 4.350 0.001 0.000 0.193 89 E C 2.294 178.772 176.600 -0.204 0.000 0.989 89 E CA 1.330 57.548 56.400 -0.303 0.000 0.800 89 E CB -0.078 29.478 29.700 -0.240 0.000 0.746 89 E HN 0.277 nan 8.360 nan 0.000 0.452 90 V N 2.331 122.128 119.914 -0.194 0.000 2.307 90 V HA -0.232 3.889 4.120 0.001 0.000 0.245 90 V C 2.434 178.418 176.094 -0.184 0.000 1.045 90 V CA 1.862 64.069 62.300 -0.155 0.000 1.024 90 V CB -0.553 31.192 31.823 -0.131 0.000 0.651 90 V HN 0.382 nan 8.190 nan 0.000 0.449 91 I N -0.382 120.014 120.570 -0.289 0.000 2.928 91 I HA -0.043 4.127 4.170 0.001 0.000 0.266 91 I C 2.188 178.248 176.117 -0.096 0.000 1.234 91 I CA 1.650 62.760 61.300 -0.316 0.000 1.483 91 I CB -0.390 37.330 38.000 -0.468 0.000 1.097 91 I HN 0.399 nan 8.210 nan 0.000 0.455 92 S N 0.381 116.046 115.700 -0.058 0.000 2.497 92 S HA 0.354 4.825 4.470 0.001 0.000 0.218 92 S C 1.785 176.434 174.600 0.081 0.000 1.023 92 S CA 0.432 58.719 58.200 0.146 0.000 0.913 92 S CB 0.257 63.673 63.200 0.359 0.000 0.800 92 S HN 0.737 nan 8.310 nan 0.000 0.505 93 G N 0.865 109.663 108.800 -0.003 0.000 2.162 93 G HA2 -0.225 3.735 3.960 0.001 0.000 0.260 93 G HA3 -0.225 3.735 3.960 0.001 0.000 0.260 93 G C -0.254 174.645 174.900 -0.002 0.000 0.976 93 G CA 0.388 45.482 45.100 -0.009 0.000 0.655 93 G HN 0.626 nan 8.290 nan 0.000 0.533 94 E N -0.625 119.576 120.200 0.001 0.000 2.263 94 E HA 0.622 4.973 4.350 0.001 0.000 0.264 94 E C 0.165 176.702 176.600 -0.104 0.000 0.923 94 E CA -1.057 55.351 56.400 0.013 0.000 0.802 94 E CB 1.467 31.268 29.700 0.170 0.000 1.228 94 E HN 0.232 nan 8.360 nan 0.000 0.417 95 R N 1.303 121.757 120.500 -0.076 0.000 2.357 95 R HA 0.340 4.681 4.340 0.001 0.000 0.296 95 R C -0.700 175.500 176.300 -0.168 0.000 1.052 95 R CA -0.505 55.524 56.100 -0.118 0.000 0.988 95 R CB 0.520 30.783 30.300 -0.062 0.000 1.025 95 R HN 0.227 nan 8.270 nan 0.000 0.469 96 L N 4.078 125.158 121.223 -0.239 0.000 2.365 96 L HA 0.484 4.825 4.340 0.001 0.000 0.267 96 L C -1.938 174.864 176.870 -0.113 0.000 1.033 96 L CA -1.992 52.703 54.840 -0.242 0.000 0.802 96 L CB 0.760 42.597 42.059 -0.370 0.000 1.267 96 L HN 0.478 nan 8.230 nan 0.000 0.457 97 P HA 0.018 nan 4.420 nan 0.000 0.270 97 P C -0.967 176.305 177.300 -0.047 0.000 1.227 97 P CA -0.420 62.658 63.100 -0.036 0.000 0.788 97 P CB 0.309 32.003 31.700 -0.010 0.000 0.926 98 K N 2.731 123.110 120.400 -0.035 0.000 2.484 98 K HA 0.063 4.384 4.320 0.001 0.000 0.280 98 K C -1.985 174.594 176.600 -0.034 0.000 1.013 98 K CA -1.021 55.243 56.287 -0.037 0.000 1.029 98 K CB -0.257 32.224 32.500 -0.031 0.000 0.902 98 K HN 0.335 nan 8.250 nan 0.000 0.481 99 P HA 0.136 nan 4.420 nan 0.000 0.276 99 P C -1.126 176.149 177.300 -0.043 0.000 1.244 99 P CA -0.220 62.861 63.100 -0.032 0.000 0.801 99 P CB 0.797 32.477 31.700 -0.033 0.000 1.006 100 E N 0.826 121.001 120.200 -0.041 0.000 2.175 100 E HA 0.252 4.602 4.350 0.001 0.000 0.278 100 E C 0.536 177.053 176.600 -0.138 0.000 0.969 100 E CA -0.424 55.908 56.400 -0.113 0.000 0.796 100 E CB 1.209 30.848 29.700 -0.102 0.000 1.104 100 E HN 0.317 nan 8.360 nan 0.000 0.395 101 R N 2.013 122.399 120.500 -0.190 0.000 2.468 101 R HA 0.100 4.441 4.340 0.001 0.000 0.280 101 R C 1.550 177.761 176.300 -0.148 0.000 0.963 101 R CA -0.036 55.990 56.100 -0.124 0.000 1.083 101 R CB 0.570 30.820 30.300 -0.084 0.000 1.200 101 R HN 0.614 nan 8.270 nan 0.000 0.541 102 G N 1.335 109.919 108.800 -0.359 0.000 2.509 102 G HA2 -0.221 3.739 3.960 0.001 0.000 0.218 102 G HA3 -0.221 3.739 3.960 0.001 0.000 0.218 102 G C 0.522 175.511 174.900 0.149 0.000 1.124 102 G CA 0.406 45.344 45.100 -0.269 0.000 0.776 102 G HN 0.294 nan 8.290 nan 0.000 0.547 103 K N -2.201 118.316 120.400 0.194 0.000 3.547 103 K HA -0.166 4.155 4.320 0.001 0.000 0.309 103 K C 0.606 177.301 176.600 0.158 0.000 1.324 103 K CA 0.919 57.297 56.287 0.152 0.000 0.988 103 K CB -1.416 31.130 32.500 0.077 0.000 1.261 103 K HN 0.384 nan 8.250 nan 0.000 0.444 104 M N 0.244 119.988 119.600 0.240 0.000 2.291 104 M HA 0.195 4.676 4.480 0.001 0.000 0.324 104 M C 1.685 177.938 176.300 -0.079 0.000 1.148 104 M CA -0.112 55.172 55.300 -0.028 0.000 1.104 104 M CB 0.839 33.299 32.600 -0.233 0.000 1.483 104 M HN 0.093 nan 8.290 nan 0.000 0.467 105 R N 0.777 121.229 120.500 -0.081 0.000 2.105 105 R HA -0.122 4.219 4.340 0.001 0.000 0.239 105 R C 1.569 177.823 176.300 -0.076 0.000 1.135 105 R CA 1.817 57.887 56.100 -0.050 0.000 0.967 105 R CB -0.323 29.957 30.300 -0.033 0.000 0.861 105 R HN 0.725 nan 8.270 nan 0.000 0.442 106 V N -1.114 118.698 119.914 -0.170 0.000 2.332 106 V HA -0.279 3.842 4.120 0.001 0.000 0.248 106 V C 1.806 177.856 176.094 -0.074 0.000 1.055 106 V CA 2.216 64.426 62.300 -0.151 0.000 1.038 106 V CB -1.242 30.445 31.823 -0.225 0.000 0.651 106 V HN 0.455 nan 8.190 nan 0.000 0.450 107 H N 0.985 120.060 119.070 0.010 0.000 2.353 107 H HA -0.099 4.458 4.556 0.001 0.000 0.300 107 H C 2.405 177.741 175.328 0.012 0.000 1.090 107 H CA 1.798 57.851 56.048 0.009 0.000 1.327 107 H CB -0.125 29.641 29.762 0.007 0.000 1.383 107 H HN 0.426 nan 8.280 nan 0.000 0.508 108 K N 0.491 120.967 120.400 0.127 0.000 2.057 108 K HA -0.072 4.249 4.320 0.001 0.000 0.206 108 K C 2.120 178.757 176.600 0.061 0.000 1.050 108 K CA 1.163 57.501 56.287 0.085 0.000 0.935 108 K CB 0.032 32.573 32.500 0.068 0.000 0.715 108 K HN 0.253 nan 8.250 nan 0.000 0.439 109 I N 1.930 122.526 120.570 0.043 0.000 2.226 109 I HA -0.296 3.875 4.170 0.001 0.000 0.245 109 I C 1.757 177.897 176.117 0.038 0.000 1.100 109 I CA 1.078 62.397 61.300 0.033 0.000 1.374 109 I CB -0.360 37.649 38.000 0.015 0.000 1.057 109 I HN 0.187 nan 8.210 nan 0.000 0.413 110 N N 1.043 119.772 118.700 0.047 0.000 2.120 110 N HA -0.151 4.590 4.740 0.001 0.000 0.188 110 N C 1.563 177.100 175.510 0.045 0.000 1.024 110 N CA 1.193 54.273 53.050 0.049 0.000 0.852 110 N CB -0.638 37.890 38.487 0.068 0.000 1.003 110 N HN 0.332 nan 8.380 nan 0.000 0.424 111 N N 0.579 119.309 118.700 0.051 0.000 2.084 111 N HA -0.084 4.657 4.740 0.001 0.000 0.190 111 N C 1.850 177.376 175.510 0.027 0.000 1.030 111 N CA 0.647 53.718 53.050 0.035 0.000 0.849 111 N CB -0.642 37.870 38.487 0.042 0.000 1.012 111 N HN 0.042 nan 8.380 nan 0.000 0.423 112 V N 1.917 121.852 119.914 0.035 0.000 2.427 112 V HA -0.152 3.969 4.120 0.001 0.000 0.248 112 V C 1.922 178.032 176.094 0.026 0.000 1.051 112 V CA 1.245 63.561 62.300 0.028 0.000 1.048 112 V CB -0.493 31.352 31.823 0.038 0.000 0.666 112 V HN 0.304 nan 8.190 nan 0.000 0.456 113 N N 0.367 119.085 118.700 0.031 0.000 2.166 113 N HA -0.162 4.579 4.740 0.001 0.000 0.186 113 N C 1.836 177.371 175.510 0.041 0.000 1.019 113 N CA 1.278 54.347 53.050 0.033 0.000 0.856 113 N CB -0.246 38.260 38.487 0.031 0.000 0.993 113 N HN 0.515 nan 8.380 nan 0.000 0.426 114 K N 0.699 121.121 120.400 0.036 0.000 2.063 114 K HA -0.044 4.277 4.320 0.001 0.000 0.208 114 K C 2.046 178.682 176.600 0.060 0.000 1.048 114 K CA 1.323 57.634 56.287 0.040 0.000 0.928 114 K CB -0.088 32.419 32.500 0.013 0.000 0.713 114 K HN 0.132 nan 8.250 nan 0.000 0.442 115 A N 1.181 124.021 122.820 0.033 0.000 1.873 115 A HA -0.099 4.221 4.320 0.001 0.000 0.215 115 A C 2.090 179.734 177.584 0.101 0.000 1.186 115 A CA 1.132 53.192 52.037 0.037 0.000 0.616 115 A CB -0.553 18.430 19.000 -0.028 0.000 0.823 115 A HN 0.142 nan 8.150 nan 0.000 0.442 116 L N -0.517 120.746 121.223 0.065 0.000 2.093 116 L HA -0.165 4.176 4.340 0.001 0.000 0.208 116 L C 1.992 178.907 176.870 0.074 0.000 1.085 116 L CA 1.329 56.206 54.840 0.061 0.000 0.755 116 L CB -0.754 41.326 42.059 0.036 0.000 0.904 116 L HN 0.287 nan 8.230 nan 0.000 0.435 117 D N -0.112 120.338 120.400 0.083 0.000 2.144 117 D HA -0.212 4.429 4.640 0.001 0.000 0.199 117 D C 1.886 178.247 176.300 0.102 0.000 0.984 117 D CA 1.175 55.220 54.000 0.075 0.000 0.834 117 D CB -0.181 40.663 40.800 0.073 0.000 0.955 117 D HN 0.196 nan 8.370 nan 0.000 0.465 118 F N 1.258 121.214 119.950 0.010 0.000 2.113 118 F HA -0.101 4.427 4.527 0.002 0.000 0.297 118 F C 2.150 177.997 175.800 0.078 0.000 1.103 118 F CA 1.027 59.043 58.000 0.028 0.000 1.248 118 F CB -0.282 38.721 39.000 0.003 0.000 0.999 118 F HN -0.145 nan 8.300 nan 0.000 0.475 119 I N 0.490 121.149 120.570 0.148 0.000 2.151 119 I HA -0.373 3.798 4.170 0.001 0.000 0.243 119 I C 2.697 178.775 176.117 -0.065 0.000 1.080 119 I CA 1.467 62.827 61.300 0.099 0.000 1.339 119 I CB -1.064 37.024 38.000 0.148 0.000 1.039 119 I HN 0.244 nan 8.210 nan 0.000 0.409 120 A N 0.615 123.407 122.820 -0.047 0.000 1.972 120 A HA -0.224 4.097 4.320 0.001 0.000 0.219 120 A C 2.435 179.948 177.584 -0.118 0.000 1.169 120 A CA 2.062 54.056 52.037 -0.072 0.000 0.635 120 A CB -0.848 18.131 19.000 -0.034 0.000 0.810 120 A HN 0.554 nan 8.150 nan 0.000 0.446 121 S N -0.922 114.685 115.700 -0.156 0.000 2.507 121 S HA -0.042 4.429 4.470 0.001 0.000 0.235 121 S C 1.203 175.657 174.600 -0.243 0.000 0.988 121 S CA 1.070 59.161 58.200 -0.182 0.000 0.944 121 S CB -0.097 62.995 63.200 -0.180 0.000 0.762 121 S HN 0.377 nan 8.310 nan 0.000 0.526 122 K N 0.845 121.064 120.400 -0.301 0.000 2.410 122 K HA 0.333 4.654 4.320 0.001 0.000 0.200 122 K C 1.192 177.637 176.600 -0.259 0.000 1.023 122 K CA 0.432 56.526 56.287 -0.320 0.000 1.149 122 K CB -0.119 32.112 32.500 -0.448 0.000 0.859 122 K HN 0.554 nan 8.250 nan 0.000 0.514 123 G N 0.691 109.376 108.800 -0.192 0.000 2.141 123 G HA2 -0.226 3.735 3.960 0.001 0.000 0.231 123 G HA3 -0.226 3.735 3.960 0.001 0.000 0.231 123 G C 0.018 174.832 174.900 -0.144 0.000 0.984 123 G CA -0.011 44.999 45.100 -0.150 0.000 0.660 123 G HN 0.108 nan 8.290 nan 0.000 0.525 124 V N 1.086 120.908 119.914 -0.153 0.000 2.488 124 V HA 0.335 4.456 4.120 0.001 0.000 0.277 124 V C 0.708 176.750 176.094 -0.086 0.000 1.046 124 V CA -0.073 62.148 62.300 -0.131 0.000 0.986 124 V CB 1.330 33.073 31.823 -0.134 0.000 0.989 124 V HN 0.320 nan 8.190 nan 0.000 0.475 125 K N 6.173 126.530 120.400 -0.072 0.000 2.250 125 K HA 0.452 4.773 4.320 0.001 0.000 0.280 125 K C -0.662 175.917 176.600 -0.035 0.000 1.098 125 K CA -0.247 56.011 56.287 -0.047 0.000 0.916 125 K CB 0.645 33.121 32.500 -0.040 0.000 1.209 125 K HN 0.529 nan 8.250 nan 0.000 0.461 126 L N 3.095 124.303 121.223 -0.025 0.000 2.416 126 L HA 0.147 4.488 4.340 0.001 0.000 0.272 126 L C -0.147 176.724 176.870 0.001 0.000 1.161 126 L CA -0.428 54.406 54.840 -0.010 0.000 0.845 126 L CB 0.625 42.683 42.059 -0.001 0.000 1.119 126 L HN 0.277 nan 8.230 nan 0.000 0.464 127 V N 1.966 121.887 119.914 0.012 0.000 2.483 127 V HA 0.206 4.327 4.120 0.001 0.000 0.297 127 V C 0.288 176.402 176.094 0.034 0.000 1.027 127 V CA -0.619 61.694 62.300 0.020 0.000 0.855 127 V CB 1.533 33.369 31.823 0.020 0.000 0.995 127 V HN 0.907 nan 8.190 nan 0.000 0.424 128 S N 3.883 119.603 115.700 0.033 0.000 3.614 128 S HA -0.176 4.295 4.470 0.001 0.000 0.360 128 S C -0.227 174.402 174.600 0.049 0.000 1.023 128 S CA 0.695 58.920 58.200 0.041 0.000 1.114 128 S CB -1.165 62.064 63.200 0.049 0.000 0.907 128 S HN 0.606 nan 8.310 nan 0.000 0.470 129 I N 0.542 121.137 120.570 0.041 0.000 2.478 129 I HA 0.640 4.811 4.170 0.001 0.000 0.287 129 I C 0.477 176.616 176.117 0.035 0.000 1.042 129 I CA -0.449 60.877 61.300 0.044 0.000 1.067 129 I CB 2.132 40.158 38.000 0.042 0.000 1.233 129 I HN 0.277 nan 8.210 nan 0.000 0.431 130 G N 2.907 111.729 108.800 0.038 0.000 2.571 130 G HA2 0.584 4.545 3.960 0.001 0.000 0.304 130 G HA3 0.584 4.545 3.960 0.001 0.000 0.304 130 G C 0.409 175.329 174.900 0.034 0.000 1.314 130 G CA -0.185 44.934 45.100 0.032 0.000 0.975 130 G HN 0.700 nan 8.290 nan 0.000 0.485 131 A N 0.831 123.669 122.820 0.031 0.000 1.933 131 A HA 0.018 4.339 4.320 0.001 0.000 0.218 131 A C 1.997 179.602 177.584 0.035 0.000 1.175 131 A CA 2.088 54.144 52.037 0.033 0.000 0.628 131 A CB -0.281 18.736 19.000 0.030 0.000 0.814 131 A HN 0.620 nan 8.150 nan 0.000 0.444 132 E N 0.044 120.262 120.200 0.030 0.000 2.077 132 E HA -0.134 4.217 4.350 0.001 0.000 0.193 132 E C 2.016 178.636 176.600 0.033 0.000 0.989 132 E CA 1.257 57.674 56.400 0.027 0.000 0.800 132 E CB -0.115 29.598 29.700 0.021 0.000 0.746 132 E HN 0.528 nan 8.360 nan 0.000 0.452 133 E N 0.046 120.269 120.200 0.037 0.000 2.152 133 E HA -0.097 4.254 4.350 0.001 0.000 0.192 133 E C 1.975 178.607 176.600 0.055 0.000 0.983 133 E CA 0.461 56.886 56.400 0.043 0.000 0.818 133 E CB 0.034 29.761 29.700 0.045 0.000 0.758 133 E HN 0.253 nan 8.360 nan 0.000 0.467 134 I N 0.620 121.226 120.570 0.059 0.000 2.202 134 I HA -0.196 3.975 4.170 0.001 0.000 0.242 134 I C 2.501 178.665 176.117 0.077 0.000 1.091 134 I CA 0.768 62.114 61.300 0.075 0.000 1.368 134 I CB -1.297 36.744 38.000 0.070 0.000 1.058 134 I HN -0.067 nan 8.210 nan 0.000 0.410 135 V N 1.246 121.197 119.914 0.062 0.000 2.407 135 V HA -0.249 3.872 4.120 0.001 0.000 0.248 135 V C 1.737 177.860 176.094 0.049 0.000 1.055 135 V CA 1.834 64.168 62.300 0.057 0.000 1.049 135 V CB -0.698 31.152 31.823 0.044 0.000 0.662 135 V HN 0.336 nan 8.190 nan 0.000 0.455 136 D N -0.073 120.353 120.400 0.042 0.000 2.363 136 D HA 0.173 4.814 4.640 0.001 0.000 0.226 136 D C 1.640 177.963 176.300 0.038 0.000 1.020 136 D CA 1.055 55.075 54.000 0.034 0.000 0.892 136 D CB 0.169 40.985 40.800 0.028 0.000 0.900 136 D HN 0.541 nan 8.370 nan 0.000 0.531 137 G N 1.557 110.388 108.800 0.052 0.000 2.142 137 G HA2 -0.288 3.673 3.960 0.001 0.000 0.225 137 G HA3 -0.288 3.673 3.960 0.001 0.000 0.225 137 G C 0.166 175.098 174.900 0.054 0.000 1.015 137 G CA -0.284 44.849 45.100 0.055 0.000 0.716 137 G HN 0.301 nan 8.290 nan 0.000 0.508 138 N N 0.809 119.545 118.700 0.060 0.000 2.416 138 N HA 0.429 5.170 4.740 0.001 0.000 0.271 138 N C 1.537 177.095 175.510 0.080 0.000 1.245 138 N CA 0.864 53.950 53.050 0.061 0.000 0.940 138 N CB 0.771 39.296 38.487 0.063 0.000 1.175 138 N HN 0.570 nan 8.380 nan 0.000 0.483 139 A N 4.941 127.800 122.820 0.065 0.000 1.873 139 A HA -0.150 4.171 4.320 0.001 0.000 0.215 139 A C 2.078 179.727 177.584 0.109 0.000 1.186 139 A CA 1.489 53.571 52.037 0.075 0.000 0.616 139 A CB -0.387 18.630 19.000 0.028 0.000 0.823 139 A HN 0.767 nan 8.150 nan 0.000 0.442 140 K N -0.775 119.685 120.400 0.101 0.000 2.057 140 K HA -0.121 4.200 4.320 0.001 0.000 0.207 140 K C 2.098 178.823 176.600 0.208 0.000 1.049 140 K CA 1.836 58.228 56.287 0.175 0.000 0.931 140 K CB -0.270 32.334 32.500 0.173 0.000 0.714 140 K HN 0.464 nan 8.250 nan 0.000 0.440 141 M N 0.443 120.137 119.600 0.157 0.000 2.175 141 M HA -0.157 4.324 4.480 0.001 0.000 0.264 141 M C 1.526 177.921 176.300 0.158 0.000 1.063 141 M CA 1.797 57.184 55.300 0.145 0.000 1.119 141 M CB -0.074 32.590 32.600 0.107 0.000 1.377 141 M HN 0.223 nan 8.290 nan 0.000 0.415 142 T N 1.422 116.076 114.554 0.166 0.000 2.708 142 T HA -0.131 4.219 4.350 0.001 0.000 0.266 142 T C 1.735 176.588 174.700 0.254 0.000 1.037 142 T CA 1.373 63.587 62.100 0.191 0.000 1.146 142 T CB -0.396 68.599 68.868 0.212 0.000 0.865 142 T HN 0.376 nan 8.240 nan 0.000 0.435 143 L N 0.717 122.121 121.223 0.301 0.000 2.042 143 L HA -0.060 4.281 4.340 0.001 0.000 0.210 143 L C 3.023 180.172 176.870 0.464 0.000 1.076 143 L CA 1.430 56.538 54.840 0.446 0.000 0.749 143 L CB -1.042 41.266 42.059 0.414 0.000 0.893 143 L HN 0.376 nan 8.230 nan 0.000 0.432 144 G N -0.454 108.552 108.800 0.344 0.000 2.440 144 G HA2 -0.329 3.632 3.960 0.001 0.000 0.218 144 G HA3 -0.329 3.632 3.960 0.001 0.000 0.218 144 G C 1.636 176.665 174.900 0.214 0.000 1.154 144 G CA 0.939 46.216 45.100 0.296 0.000 0.767 144 G HN 0.297 nan 8.290 nan 0.000 0.552 145 M N 0.103 119.791 119.600 0.147 0.000 2.132 145 M HA 0.020 4.501 4.480 0.001 0.000 0.263 145 M C 2.268 178.563 176.300 -0.008 0.000 1.065 145 M CA 1.251 56.584 55.300 0.055 0.000 1.122 145 M CB -0.133 32.486 32.600 0.032 0.000 1.365 145 M HN 0.092 nan 8.290 nan 0.000 0.411 146 I N -0.114 120.472 120.570 0.026 0.000 2.226 146 I HA -0.320 3.851 4.170 0.001 0.000 0.245 146 I C 2.370 178.283 176.117 -0.340 0.000 1.100 146 I CA 1.410 62.651 61.300 -0.098 0.000 1.374 146 I CB -1.719 36.323 38.000 0.070 0.000 1.057 146 I HN 0.697 nan 8.210 nan 0.000 0.413 147 W N 2.347 123.354 121.300 -0.489 0.000 2.338 147 W HA -0.274 4.385 4.660 -0.000 0.000 0.304 147 W C 2.270 178.592 176.519 -0.328 0.000 1.212 147 W CA 1.971 58.982 57.345 -0.557 0.000 1.264 147 W CB -0.353 28.999 29.460 -0.179 0.000 1.142 147 W HN 0.100 nan 8.180 nan 0.000 0.512 148 T N 2.030 116.353 114.554 -0.385 0.000 2.699 148 T HA -0.260 4.091 4.350 0.001 0.000 0.268 148 T C 1.779 176.260 174.700 -0.364 0.000 1.036 148 T CA 2.354 64.215 62.100 -0.398 0.000 1.147 148 T CB -0.497 68.285 68.868 -0.144 0.000 0.862 148 T HN 0.186 nan 8.240 nan 0.000 0.446 149 I N 0.370 120.794 120.570 -0.242 0.000 2.179 149 I HA -0.141 4.030 4.170 0.001 0.000 0.242 149 I C 2.255 178.260 176.117 -0.186 0.000 1.088 149 I CA 1.315 62.583 61.300 -0.053 0.000 1.357 149 I CB -0.419 37.545 38.000 -0.061 0.000 1.051 149 I HN 0.220 nan 8.210 nan 0.000 0.409 150 I N 0.100 120.283 120.570 -0.645 0.000 2.163 150 I HA -0.326 3.845 4.170 0.001 0.000 0.243 150 I C 2.526 178.235 176.117 -0.681 0.000 1.085 150 I CA 1.313 62.066 61.300 -0.911 0.000 1.347 150 I CB -0.385 36.884 38.000 -1.220 0.000 1.044 150 I HN 0.231 nan 8.210 nan 0.000 0.408 151 L N 0.881 121.522 121.223 -0.971 0.000 2.017 151 L HA -0.212 4.129 4.340 0.001 0.000 0.208 151 L C 2.608 179.184 176.870 -0.490 0.000 1.073 151 L CA 1.851 56.170 54.840 -0.867 0.000 0.745 151 L CB -0.659 40.727 42.059 -1.121 0.000 0.894 151 L HN 0.099 nan 8.230 nan 0.000 0.432 152 R N -1.018 119.218 120.500 -0.440 0.000 2.062 152 R HA -0.099 4.242 4.340 0.001 0.000 0.229 152 R C 1.938 177.928 176.300 -0.516 0.000 1.128 152 R CA 1.951 57.757 56.100 -0.490 0.000 0.960 152 R CB -0.712 29.216 30.300 -0.618 0.000 0.855 152 R HN 0.370 nan 8.270 nan 0.000 0.432 153 F N -1.097 118.757 119.950 -0.160 0.000 2.754 153 F HA 0.367 4.896 4.527 0.002 0.000 0.297 153 F C 1.810 177.592 175.800 -0.030 0.000 1.122 153 F CA 0.522 58.478 58.000 -0.074 0.000 1.400 153 F CB 0.386 39.373 39.000 -0.022 0.000 1.117 153 F HN 0.193 nan 8.300 nan 0.000 0.587 154 A N -0.954 121.933 122.820 0.111 0.000 2.138 154 A HA 0.330 4.650 4.320 0.001 0.000 0.203 154 A C 1.718 179.423 177.584 0.202 0.000 1.286 154 A CA 0.295 52.465 52.037 0.221 0.000 0.929 154 A CB -0.097 19.098 19.000 0.325 0.000 0.975 154 A HN 0.251 nan 8.150 nan 0.000 0.480 155 I N -1.454 119.090 120.570 -0.044 0.000 3.194 155 I HA -0.018 4.152 4.170 0.001 0.000 0.271 155 I C 2.430 178.458 176.117 -0.147 0.000 1.150 155 I CA 0.689 61.915 61.300 -0.124 0.000 1.440 155 I CB -0.127 37.748 38.000 -0.208 0.000 1.276 155 I HN 0.369 nan 8.210 nan 0.000 0.457 156 Q N 1.239 120.931 119.800 -0.179 0.000 2.096 156 Q HA -0.275 4.066 4.340 0.001 0.000 0.208 156 Q C 1.119 177.041 176.000 -0.130 0.000 0.993 156 Q CA 2.087 57.787 55.803 -0.173 0.000 0.862 156 Q CB 0.074 28.677 28.738 -0.226 0.000 0.915 156 Q HN 0.413 nan 8.270 nan 0.000 0.416 157 D N 0.018 120.354 120.400 -0.106 0.000 2.349 157 D HA 0.059 4.700 4.640 0.001 0.000 0.224 157 D C 0.107 176.382 176.300 -0.042 0.000 1.029 157 D CA 0.187 54.149 54.000 -0.064 0.000 0.879 157 D CB 0.010 40.785 40.800 -0.043 0.000 0.906 157 D HN 0.337 nan 8.370 nan 0.000 0.528 158 I N 1.169 121.675 120.570 -0.107 0.000 2.741 158 I HA -0.124 4.046 4.170 0.001 0.000 0.288 158 I C 0.686 176.715 176.117 -0.146 0.000 1.192 158 I CA 0.654 61.804 61.300 -0.251 0.000 1.426 158 I CB 0.332 37.983 38.000 -0.581 0.000 1.367 158 I HN -0.191 nan 8.210 nan 0.000 0.563 159 S N 6.624 122.285 115.700 -0.064 0.000 2.756 159 S HA 0.592 5.063 4.470 0.001 0.000 0.303 159 S C -0.874 173.764 174.600 0.063 0.000 1.135 159 S CA -0.573 57.630 58.200 0.004 0.000 1.066 159 S CB 0.902 64.120 63.200 0.030 0.000 1.008 159 S HN 0.311 nan 8.310 nan 0.000 0.482 160 V N 5.354 125.310 119.914 0.070 0.000 2.443 160 V HA 0.491 4.612 4.120 0.001 0.000 0.293 160 V C 0.474 176.637 176.094 0.115 0.000 1.021 160 V CA -0.609 61.775 62.300 0.140 0.000 0.848 160 V CB 0.762 32.707 31.823 0.204 0.000 0.998 160 V HN 1.119 nan 8.190 nan 0.000 0.424 161 E N 2.583 122.852 120.200 0.113 0.000 3.374 161 E HA -0.351 3.999 4.350 0.001 0.000 0.375 161 E C 0.949 177.586 176.600 0.061 0.000 1.535 161 E CA 1.969 58.418 56.400 0.082 0.000 1.664 161 E CB -0.334 29.413 29.700 0.079 0.000 1.707 161 E HN 1.062 nan 8.360 nan 0.000 0.469 162 E N 1.152 121.382 120.200 0.050 0.000 2.437 162 E HA 0.143 4.494 4.350 0.001 0.000 0.195 162 E C -0.257 176.363 176.600 0.034 0.000 1.029 162 E CA 0.453 56.875 56.400 0.037 0.000 0.948 162 E CB 0.351 30.068 29.700 0.029 0.000 1.082 162 E HN 0.347 nan 8.360 nan 0.000 0.456 163 T N -1.160 113.420 114.554 0.043 0.000 2.918 163 T HA 0.611 4.962 4.350 0.001 0.000 0.286 163 T C 0.088 174.802 174.700 0.024 0.000 1.026 163 T CA -0.476 61.646 62.100 0.037 0.000 1.031 163 T CB 1.816 70.717 68.868 0.054 0.000 1.046 163 T HN 0.181 nan 8.240 nan 0.000 0.479 164 S N 0.802 116.507 115.700 0.008 0.000 2.704 164 S HA 0.907 5.378 4.470 0.001 0.000 0.296 164 S C 0.542 175.124 174.600 -0.031 0.000 1.138 164 S CA -0.273 57.914 58.200 -0.021 0.000 0.875 164 S CB 0.972 64.154 63.200 -0.030 0.000 1.151 164 S HN 2.404 nan 8.310 nan 0.000 0.500 165 A N 1.661 124.437 122.820 -0.074 0.000 5.699 165 A HA -0.267 4.054 4.320 0.001 0.000 0.280 165 A C 1.431 178.987 177.584 -0.047 0.000 2.071 165 A CA 1.325 53.312 52.037 -0.084 0.000 0.714 165 A CB -2.149 16.809 19.000 -0.071 0.000 1.162 165 A HN 1.252 nan 8.150 nan 0.000 0.363 166 K N -0.406 119.988 120.400 -0.009 0.000 2.063 166 K HA -0.228 4.093 4.320 0.001 0.000 0.208 166 K C 1.773 178.493 176.600 0.200 0.000 1.048 166 K CA 2.403 58.731 56.287 0.069 0.000 0.928 166 K CB -0.270 32.293 32.500 0.105 0.000 0.713 166 K HN 0.593 nan 8.250 nan 0.000 0.442 167 E N -0.455 119.827 120.200 0.137 0.000 2.106 167 E HA -0.086 4.265 4.350 0.001 0.000 0.192 167 E C 1.845 178.528 176.600 0.138 0.000 0.984 167 E CA 1.269 57.754 56.400 0.141 0.000 0.806 167 E CB -0.382 29.370 29.700 0.086 0.000 0.750 167 E HN 0.534 nan 8.360 nan 0.000 0.458 168 G N 0.571 109.425 108.800 0.090 0.000 2.394 168 G HA2 -0.210 3.751 3.960 0.001 0.000 0.215 168 G HA3 -0.210 3.751 3.960 0.001 0.000 0.215 168 G C 1.506 176.484 174.900 0.130 0.000 1.165 168 G CA 0.584 45.730 45.100 0.075 0.000 0.784 168 G HN 0.225 nan 8.290 nan 0.000 0.535 169 L N 0.164 121.451 121.223 0.107 0.000 2.042 169 L HA 0.028 4.369 4.340 0.001 0.000 0.210 169 L C 2.557 179.761 176.870 0.557 0.000 1.076 169 L CA 1.502 56.483 54.840 0.236 0.000 0.749 169 L CB -0.559 41.573 42.059 0.122 0.000 0.893 169 L HN 0.193 nan 8.230 nan 0.000 0.432 170 L N -0.990 120.560 121.223 0.546 0.000 1.989 170 L HA -0.205 4.136 4.340 0.001 0.000 0.211 170 L C 2.381 179.370 176.870 0.198 0.000 1.071 170 L CA 2.032 57.033 54.840 0.268 0.000 0.749 170 L CB -0.935 41.172 42.059 0.080 0.000 0.890 170 L HN 0.403 nan 8.230 nan 0.000 0.431 171 L N -1.113 120.226 121.223 0.194 0.000 2.013 171 L HA -0.260 4.081 4.340 0.001 0.000 0.212 171 L C 2.261 179.266 176.870 0.225 0.000 1.073 171 L CA 2.261 57.196 54.840 0.159 0.000 0.753 171 L CB -1.212 40.933 42.059 0.142 0.000 0.890 171 L HN 0.591 nan 8.230 nan 0.000 0.432 172 W N -0.134 121.251 121.300 0.142 0.000 2.318 172 W HA -0.296 4.364 4.660 0.000 0.000 0.313 172 W C 2.645 179.287 176.519 0.205 0.000 1.221 172 W CA 2.450 59.917 57.345 0.202 0.000 1.266 172 W CB -0.812 28.829 29.460 0.302 0.000 1.150 172 W HN 0.279 nan 8.180 nan 0.000 0.496 173 C N 0.148 119.588 119.300 0.233 0.000 2.425 173 C HA -0.195 4.266 4.460 0.001 0.000 0.277 173 C C 2.554 177.471 174.990 -0.121 0.000 1.280 173 C CA 1.500 60.518 59.018 -0.001 0.000 1.744 173 C CB -1.351 26.576 27.740 0.311 0.000 1.989 173 C HN 0.469 nan 8.230 nan 0.000 0.491 174 Q N 0.135 119.900 119.800 -0.059 0.000 2.119 174 Q HA -0.114 4.227 4.340 0.001 0.000 0.201 174 Q C 2.534 178.477 176.000 -0.095 0.000 0.972 174 Q CA 1.058 56.805 55.803 -0.094 0.000 0.847 174 Q CB -0.154 28.548 28.738 -0.061 0.000 0.903 174 Q HN 0.569 nan 8.270 nan 0.000 0.433 175 R N 0.834 121.287 120.500 -0.078 0.000 2.073 175 R HA -0.057 4.284 4.340 0.001 0.000 0.234 175 R C 1.995 178.210 176.300 -0.143 0.000 1.134 175 R CA 1.066 57.118 56.100 -0.080 0.000 0.952 175 R CB -0.324 29.962 30.300 -0.024 0.000 0.850 175 R HN 0.139 nan 8.270 nan 0.000 0.433 176 K N 0.216 120.454 120.400 -0.270 0.000 2.148 176 K HA -0.039 4.282 4.320 0.001 0.000 0.204 176 K C 1.814 178.312 176.600 -0.171 0.000 1.050 176 K CA 1.648 57.747 56.287 -0.314 0.000 0.942 176 K CB -0.433 31.722 32.500 -0.576 0.000 0.724 176 K HN 0.398 nan 8.250 nan 0.000 0.446 177 T N -2.339 112.114 114.554 -0.168 0.000 3.122 177 T HA 0.357 4.708 4.350 0.001 0.000 0.250 177 T C 1.802 176.519 174.700 0.028 0.000 1.067 177 T CA 0.460 62.516 62.100 -0.075 0.000 0.966 177 T CB 0.316 69.040 68.868 -0.240 0.000 1.002 177 T HN 0.043 nan 8.240 nan 0.000 0.542 178 A N 3.482 126.284 122.820 -0.031 0.000 1.903 178 A HA -0.011 4.310 4.320 0.001 0.000 0.219 178 A C 0.559 178.095 177.584 -0.079 0.000 1.191 178 A CA 1.473 53.473 52.037 -0.061 0.000 0.638 178 A CB -1.647 17.310 19.000 -0.072 0.000 0.823 178 A HN 0.610 nan 8.150 nan 0.000 0.451 179 P HA 0.074 nan 4.420 nan 0.000 0.245 179 P C -0.533 176.550 177.300 -0.363 0.000 1.206 179 P CA 0.245 63.182 63.100 -0.271 0.000 0.781 179 P CB -0.161 31.314 31.700 -0.376 0.000 0.994 180 Y N 1.242 121.407 120.300 -0.225 0.000 2.402 180 Y HA 0.154 4.705 4.550 0.001 0.000 0.333 180 Y C 1.424 177.246 175.900 -0.129 0.000 1.076 180 Y CA -0.509 57.415 58.100 -0.293 0.000 1.299 180 Y CB 0.438 38.594 38.460 -0.506 0.000 1.197 180 Y HN -0.216 nan 8.280 nan 0.000 0.517 181 K N 3.119 123.574 120.400 0.091 0.000 2.451 181 K HA -0.048 4.273 4.320 0.001 0.000 0.280 181 K C 0.099 176.780 176.600 0.135 0.000 1.020 181 K CA 0.449 56.796 56.287 0.101 0.000 1.008 181 K CB -0.126 32.443 32.500 0.115 0.000 0.917 181 K HN 0.944 nan 8.250 nan 0.000 0.478 182 N N 0.759 119.485 118.700 0.044 0.000 2.800 182 N HA -0.183 4.558 4.740 0.001 0.000 0.250 182 N C -1.361 174.142 175.510 -0.012 0.000 1.078 182 N CA 0.456 53.513 53.050 0.012 0.000 0.804 182 N CB -0.508 37.985 38.487 0.011 0.000 1.135 182 N HN 0.153 nan 8.380 nan 0.000 0.565 183 V N 0.933 120.835 119.914 -0.020 0.000 2.459 183 V HA 0.418 4.538 4.120 0.001 0.000 0.295 183 V C 0.150 176.155 176.094 -0.147 0.000 1.029 183 V CA -0.542 61.692 62.300 -0.111 0.000 0.874 183 V CB 1.824 33.577 31.823 -0.117 0.000 0.985 183 V HN 0.246 nan 8.190 nan 0.000 0.438 184 N N 3.536 122.108 118.700 -0.213 0.000 2.621 184 N HA 0.280 5.021 4.740 0.001 0.000 0.271 184 N C -1.377 173.955 175.510 -0.295 0.000 1.181 184 N CA -0.329 52.596 53.050 -0.207 0.000 0.805 184 N CB 1.858 40.257 38.487 -0.146 0.000 1.351 184 N HN 0.418 nan 8.380 nan 0.000 0.539 185 V N 3.583 123.287 119.914 -0.351 0.000 2.439 185 V HA 0.152 4.273 4.120 0.001 0.000 0.271 185 V C 0.744 176.656 176.094 -0.303 0.000 1.040 185 V CA 0.210 62.244 62.300 -0.443 0.000 1.002 185 V CB 1.298 32.829 31.823 -0.486 0.000 1.000 185 V HN 0.685 nan 8.190 nan 0.000 0.477 186 Q N 3.294 122.911 119.800 -0.304 0.000 2.113 186 Q HA 0.243 4.584 4.340 0.001 0.000 0.225 186 Q C -0.105 175.742 176.000 -0.255 0.000 0.786 186 Q CA 0.012 55.681 55.803 -0.223 0.000 0.989 186 Q CB 1.139 29.779 28.738 -0.163 0.000 1.174 186 Q HN 1.074 nan 8.270 nan 0.000 0.470 187 N N -2.163 116.319 118.700 -0.363 0.000 3.373 187 N HA 0.185 4.926 4.740 0.001 0.000 0.275 187 N C -1.143 174.157 175.510 -0.350 0.000 1.489 187 N CA -0.649 52.156 53.050 -0.408 0.000 0.872 187 N CB -0.303 37.818 38.487 -0.611 0.000 1.555 187 N HN -0.168 nan 8.380 nan 0.000 0.500 188 F N -0.382 119.606 119.950 0.065 0.000 2.923 188 F HA 0.419 4.946 4.527 0.000 0.000 0.314 188 F C 0.526 176.457 175.800 0.219 0.000 1.196 188 F CA -0.125 57.995 58.000 0.199 0.000 1.320 188 F CB -0.445 38.606 39.000 0.084 0.000 0.953 188 F HN 0.686 nan 8.300 nan 0.000 0.505 189 H N -3.135 116.178 119.070 0.405 0.000 5.120 189 H HA 0.361 4.918 4.556 0.001 0.000 0.090 189 H C 1.716 177.206 175.328 0.270 0.000 1.292 189 H CA -0.204 56.015 56.048 0.285 0.000 0.528 189 H CB -0.129 29.727 29.762 0.157 0.000 1.593 189 H HN -0.059 nan 8.280 nan 0.000 0.138 190 I N 1.420 122.175 120.570 0.309 0.000 2.423 190 I HA -0.206 3.965 4.170 0.001 0.000 0.254 190 I C 1.540 177.670 176.117 0.021 0.000 1.151 190 I CA 1.324 62.734 61.300 0.183 0.000 1.421 190 I CB -0.301 37.815 38.000 0.193 0.000 1.079 190 I HN 0.376 nan 8.210 nan 0.000 0.431 191 S N -0.436 115.190 115.700 -0.123 0.000 2.442 191 S HA -0.179 4.292 4.470 0.001 0.000 0.236 191 S C 1.183 175.447 174.600 -0.559 0.000 1.007 191 S CA 1.284 59.253 58.200 -0.385 0.000 0.965 191 S CB -0.260 62.581 63.200 -0.597 0.000 0.773 191 S HN 0.545 nan 8.310 nan 0.000 0.504 192 W N 0.867 122.105 121.300 -0.103 0.000 3.103 192 W HA 0.391 5.051 4.660 0.000 0.000 0.325 192 W C 1.935 178.480 176.519 0.043 0.000 1.170 192 W CA -0.714 56.541 57.345 -0.149 0.000 1.712 192 W CB 0.079 29.445 29.460 -0.157 0.000 1.068 192 W HN 0.080 nan 8.180 nan 0.000 0.592 193 K N 1.269 121.810 120.400 0.234 0.000 2.097 193 K HA -0.193 4.128 4.320 0.001 0.000 0.205 193 K C 1.443 178.139 176.600 0.160 0.000 1.050 193 K CA 1.947 58.368 56.287 0.222 0.000 0.938 193 K CB -0.118 32.477 32.500 0.159 0.000 0.718 193 K HN 0.119 nan 8.250 nan 0.000 0.442 194 D N -1.658 118.793 120.400 0.086 0.000 2.349 194 D HA 0.017 4.658 4.640 0.001 0.000 0.224 194 D C 1.134 177.474 176.300 0.068 0.000 1.029 194 D CA 0.929 54.961 54.000 0.053 0.000 0.879 194 D CB 0.298 41.102 40.800 0.005 0.000 0.906 194 D HN 0.370 nan 8.370 nan 0.000 0.528 195 G N 0.318 109.208 108.800 0.149 0.000 2.268 195 G HA2 -0.360 3.601 3.960 0.001 0.000 0.240 195 G HA3 -0.360 3.601 3.960 0.001 0.000 0.240 195 G C 1.125 176.128 174.900 0.171 0.000 1.010 195 G CA 0.392 45.622 45.100 0.217 0.000 0.618 195 G HN 0.403 nan 8.290 nan 0.000 0.516 196 L N 0.564 121.820 121.223 0.055 0.000 2.046 196 L HA 0.076 4.416 4.340 0.001 0.000 0.208 196 L C 3.363 180.273 176.870 0.067 0.000 1.077 196 L CA 1.943 56.820 54.840 0.061 0.000 0.747 196 L CB -0.710 41.365 42.059 0.027 0.000 0.896 196 L HN 0.445 nan 8.230 nan 0.000 0.432 197 A N 0.050 122.780 122.820 -0.150 0.000 1.902 197 A HA -0.207 4.114 4.320 0.001 0.000 0.217 197 A C 2.020 179.527 177.584 -0.129 0.000 1.181 197 A CA 1.435 53.244 52.037 -0.380 0.000 0.623 197 A CB -0.785 17.588 19.000 -1.044 0.000 0.818 197 A HN 0.263 nan 8.150 nan 0.000 0.443 198 F N 0.982 121.072 119.950 0.233 0.000 2.065 198 F HA -0.241 4.287 4.527 0.002 0.000 0.298 198 F C 2.455 178.334 175.800 0.133 0.000 1.112 198 F CA 1.680 59.819 58.000 0.231 0.000 1.212 198 F CB -0.757 38.413 39.000 0.284 0.000 0.975 198 F HN 0.268 nan 8.300 nan 0.000 0.476 199 N N 0.107 119.004 118.700 0.328 0.000 2.120 199 N HA -0.156 4.585 4.740 0.001 0.000 0.188 199 N C 2.050 177.655 175.510 0.160 0.000 1.024 199 N CA 1.370 54.588 53.050 0.280 0.000 0.852 199 N CB -0.541 38.106 38.487 0.267 0.000 1.003 199 N HN 0.292 nan 8.380 nan 0.000 0.424 200 A N 2.088 124.867 122.820 -0.069 0.000 1.877 200 A HA -0.092 4.229 4.320 0.001 0.000 0.216 200 A C 2.359 179.582 177.584 -0.602 0.000 1.186 200 A CA 0.850 52.393 52.037 -0.823 0.000 0.620 200 A CB -0.825 17.560 19.000 -1.024 0.000 0.822 200 A HN 0.212 nan 8.150 nan 0.000 0.443 201 L N -0.492 120.596 121.223 -0.225 0.000 2.012 201 L HA -0.216 4.125 4.340 0.001 0.000 0.210 201 L C 2.501 179.481 176.870 0.185 0.000 1.073 201 L CA 1.876 56.697 54.840 -0.030 0.000 0.748 201 L CB -0.408 41.722 42.059 0.119 0.000 0.891 201 L HN 0.456 nan 8.230 nan 0.000 0.431 202 I N -1.508 119.240 120.570 0.298 0.000 2.252 202 I HA -0.324 3.847 4.170 0.001 0.000 0.245 202 I C 2.597 178.852 176.117 0.229 0.000 1.102 202 I CA 0.973 62.536 61.300 0.439 0.000 1.385 202 I CB -0.640 37.674 38.000 0.523 0.000 1.064 202 I HN 0.373 nan 8.210 nan 0.000 0.414 203 H N 2.127 121.225 119.070 0.046 0.000 2.353 203 H HA -0.202 4.355 4.556 0.001 0.000 0.300 203 H C 2.344 177.659 175.328 -0.023 0.000 1.090 203 H CA 1.964 58.021 56.048 0.016 0.000 1.327 203 H CB 0.074 29.833 29.762 -0.005 0.000 1.383 203 H HN 0.212 nan 8.280 nan 0.000 0.508 204 R N -0.363 120.117 120.500 -0.033 0.000 2.152 204 R HA -0.135 4.206 4.340 0.001 0.000 0.232 204 R C 1.514 177.597 176.300 -0.362 0.000 1.117 204 R CA 1.874 57.899 56.100 -0.124 0.000 0.981 204 R CB -0.242 29.941 30.300 -0.195 0.000 0.870 204 R HN 0.411 nan 8.270 nan 0.000 0.451 205 H N -0.984 117.873 119.070 -0.355 0.000 2.451 205 H HA 0.323 4.879 4.556 0.001 0.000 0.294 205 H C 0.182 175.371 175.328 -0.231 0.000 1.028 205 H CA 0.481 56.267 56.048 -0.436 0.000 1.349 205 H CB 0.600 29.667 29.762 -1.158 0.000 1.444 205 H HN -0.099 nan 8.280 nan 0.000 0.538 206 R N 1.283 121.756 120.500 -0.046 0.000 2.629 206 R HA 0.165 4.506 4.340 0.001 0.000 0.277 206 R C -2.361 173.876 176.300 -0.105 0.000 1.637 206 R CA -1.426 54.671 56.100 -0.006 0.000 1.663 206 R CB 0.851 31.232 30.300 0.136 0.000 1.228 206 R HN 0.274 nan 8.270 nan 0.000 0.632 207 P HA -0.178 nan 4.420 nan 0.000 0.220 207 P C 1.060 178.268 177.300 -0.153 0.000 1.148 207 P CA 1.077 63.873 63.100 -0.506 0.000 0.803 207 P CB 0.372 31.753 31.700 -0.532 0.000 0.782 208 E N 0.705 120.853 120.200 -0.087 0.000 2.338 208 E HA -0.115 4.236 4.350 0.001 0.000 0.197 208 E C 1.697 178.267 176.600 -0.050 0.000 1.007 208 E CA 0.817 57.191 56.400 -0.044 0.000 0.849 208 E CB -0.969 28.699 29.700 -0.053 0.000 0.774 208 E HN 0.322 nan 8.360 nan 0.000 0.506 209 L N 0.262 121.456 121.223 -0.049 0.000 2.477 209 L HA 0.205 4.546 4.340 0.001 0.000 0.220 209 L C 0.694 177.603 176.870 0.066 0.000 1.106 209 L CA 0.132 54.925 54.840 -0.078 0.000 0.851 209 L CB 0.224 42.228 42.059 -0.092 0.000 0.994 209 L HN 0.020 nan 8.230 nan 0.000 0.462 210 I N 0.376 121.041 120.570 0.159 0.000 2.499 210 I HA 0.170 4.340 4.170 0.001 0.000 0.288 210 I C -0.218 176.072 176.117 0.289 0.000 1.048 210 I CA -0.318 61.133 61.300 0.251 0.000 1.062 210 I CB 1.807 40.022 38.000 0.358 0.000 1.238 210 I HN 0.109 nan 8.210 nan 0.000 0.426 211 E N 5.487 125.798 120.200 0.186 0.000 1.932 211 E HA 0.052 4.403 4.350 0.001 0.000 0.259 211 E C 0.307 176.974 176.600 0.112 0.000 1.099 211 E CA -0.262 56.227 56.400 0.149 0.000 0.970 211 E CB 0.499 30.252 29.700 0.087 0.000 1.143 211 E HN 0.528 nan 8.360 nan 0.000 0.441 212 Y N 3.028 123.328 120.300 -0.001 0.000 2.224 212 Y HA -0.223 4.328 4.550 0.001 0.000 0.289 212 Y C 1.395 177.271 175.900 -0.040 0.000 1.146 212 Y CA 1.795 59.852 58.100 -0.071 0.000 1.182 212 Y CB 0.368 38.679 38.460 -0.248 0.000 0.983 212 Y HN 0.336 nan 8.280 nan 0.000 0.524 213 D N -0.220 120.196 120.400 0.027 0.000 2.312 213 D HA -0.115 4.526 4.640 0.001 0.000 0.211 213 D C 1.796 178.051 176.300 -0.076 0.000 0.964 213 D CA 0.849 54.839 54.000 -0.016 0.000 0.877 213 D CB -0.164 40.659 40.800 0.038 0.000 0.924 213 D HN 0.356 nan 8.370 nan 0.000 0.515 214 K N 0.047 120.403 120.400 -0.073 0.000 2.288 214 K HA 0.041 4.362 4.320 0.001 0.000 0.201 214 K C 0.448 176.985 176.600 -0.105 0.000 1.048 214 K CA 0.133 56.382 56.287 -0.062 0.000 0.956 214 K CB 0.173 32.657 32.500 -0.027 0.000 0.746 214 K HN 0.099 nan 8.250 nan 0.000 0.461 215 L N 2.683 123.787 121.223 -0.197 0.000 2.367 215 L HA 0.170 4.510 4.340 0.001 0.000 0.275 215 L C 0.096 176.851 176.870 -0.192 0.000 1.129 215 L CA -0.529 54.179 54.840 -0.218 0.000 0.839 215 L CB 0.730 42.580 42.059 -0.348 0.000 1.133 215 L HN -0.026 nan 8.230 nan 0.000 0.453 216 R N 3.016 123.443 120.500 -0.122 0.000 2.255 216 R HA 0.151 4.492 4.340 0.001 0.000 0.326 216 R C 0.814 177.068 176.300 -0.077 0.000 0.986 216 R CA -0.441 55.606 56.100 -0.088 0.000 0.847 216 R CB 1.314 31.580 30.300 -0.057 0.000 1.111 216 R HN 0.557 nan 8.270 nan 0.000 0.452 217 K N 1.708 122.065 120.400 -0.072 0.000 2.089 217 K HA -0.193 4.127 4.320 0.001 0.000 0.210 217 K C 0.282 176.862 176.600 -0.032 0.000 1.048 217 K CA 2.128 58.385 56.287 -0.051 0.000 0.926 217 K CB 0.250 32.725 32.500 -0.041 0.000 0.714 217 K HN 0.538 nan 8.250 nan 0.000 0.448 218 D N -0.281 120.102 120.400 -0.028 0.000 2.323 218 D HA -0.067 4.574 4.640 0.001 0.000 0.239 218 D C -0.149 176.142 176.300 -0.015 0.000 1.129 218 D CA 0.271 54.260 54.000 -0.017 0.000 0.865 218 D CB 0.029 40.820 40.800 -0.015 0.000 0.913 218 D HN 0.032 nan 8.370 nan 0.000 0.517 219 D N 0.680 121.067 120.400 -0.022 0.000 2.749 219 D HA 0.131 4.772 4.640 0.001 0.000 0.338 219 D C -1.618 174.671 176.300 -0.019 0.000 1.236 219 D CA -2.003 51.985 54.000 -0.020 0.000 0.845 219 D CB 1.168 41.951 40.800 -0.028 0.000 1.080 219 D HN -0.086 nan 8.370 nan 0.000 0.497 220 P HA -0.113 nan 4.420 nan 0.000 0.217 220 P C 1.592 178.887 177.300 -0.009 0.000 1.151 220 P CA 0.419 63.521 63.100 0.003 0.000 0.828 220 P CB 0.602 32.317 31.700 0.026 0.000 0.788 221 V N 0.493 120.403 119.914 -0.007 0.000 2.343 221 V HA -0.202 3.919 4.120 0.001 0.000 0.247 221 V C 2.634 178.700 176.094 -0.046 0.000 1.051 221 V CA 2.562 64.851 62.300 -0.018 0.000 1.036 221 V CB -1.998 29.827 31.823 0.004 0.000 0.654 221 V HN 0.179 nan 8.190 nan 0.000 0.451 222 T N 0.500 115.034 114.554 -0.034 0.000 2.708 222 T HA -0.161 4.190 4.350 0.001 0.000 0.266 222 T C 1.848 176.513 174.700 -0.058 0.000 1.037 222 T CA 1.668 63.746 62.100 -0.037 0.000 1.146 222 T CB -0.393 68.461 68.868 -0.024 0.000 0.865 222 T HN 0.471 nan 8.240 nan 0.000 0.435 223 N N 1.485 120.150 118.700 -0.059 0.000 2.069 223 N HA -0.017 4.723 4.740 0.001 0.000 0.191 223 N C 1.938 177.382 175.510 -0.111 0.000 1.031 223 N CA 0.945 53.961 53.050 -0.056 0.000 0.852 223 N CB -0.710 37.756 38.487 -0.034 0.000 1.018 223 N HN 0.322 nan 8.380 nan 0.000 0.423 224 L N 1.100 122.201 121.223 -0.204 0.000 2.012 224 L HA -0.153 4.188 4.340 0.001 0.000 0.210 224 L C 1.951 178.226 176.870 -0.991 0.000 1.073 224 L CA 1.068 55.548 54.840 -0.601 0.000 0.748 224 L CB -0.436 41.325 42.059 -0.496 0.000 0.891 224 L HN 0.152 nan 8.230 nan 0.000 0.431 225 N N -0.051 118.365 118.700 -0.474 0.000 2.166 225 N HA -0.192 4.549 4.740 0.001 0.000 0.186 225 N C 1.638 177.110 175.510 -0.062 0.000 1.019 225 N CA 1.262 54.184 53.050 -0.212 0.000 0.856 225 N CB -0.518 37.941 38.487 -0.046 0.000 0.993 225 N HN 0.307 nan 8.380 nan 0.000 0.426 226 N N 0.933 119.603 118.700 -0.051 0.000 2.069 226 N HA -0.110 4.631 4.740 0.001 0.000 0.191 226 N C 1.548 177.132 175.510 0.123 0.000 1.031 226 N CA 1.747 54.827 53.050 0.049 0.000 0.852 226 N CB -0.218 38.295 38.487 0.043 0.000 1.018 226 N HN 0.223 nan 8.380 nan 0.000 0.423 227 A N -0.405 122.469 122.820 0.090 0.000 1.898 227 A HA -0.023 4.298 4.320 0.001 0.000 0.216 227 A C 1.867 179.719 177.584 0.445 0.000 1.181 227 A CA 1.010 53.205 52.037 0.263 0.000 0.620 227 A CB -0.916 18.246 19.000 0.270 0.000 0.819 227 A HN 0.326 nan 8.150 nan 0.000 0.442 228 F N 0.432 120.499 119.950 0.195 0.000 2.095 228 F HA -0.134 4.393 4.527 0.001 0.000 0.298 228 F C 2.388 178.294 175.800 0.178 0.000 1.104 228 F CA 1.268 59.386 58.000 0.196 0.000 1.232 228 F CB -1.315 37.720 39.000 0.058 0.000 0.987 228 F HN 0.356 nan 8.300 nan 0.000 0.475 229 E N -0.025 120.374 120.200 0.332 0.000 2.072 229 E HA -0.137 4.214 4.350 0.001 0.000 0.191 229 E C 2.414 179.147 176.600 0.222 0.000 0.985 229 E CA 1.254 57.784 56.400 0.216 0.000 0.801 229 E CB -0.310 29.485 29.700 0.159 0.000 0.750 229 E HN 0.115 nan 8.360 nan 0.000 0.452 230 V N 1.272 121.364 119.914 0.297 0.000 2.295 230 V HA -0.285 3.836 4.120 0.001 0.000 0.246 230 V C 2.291 178.605 176.094 0.367 0.000 1.049 230 V CA 1.889 64.427 62.300 0.397 0.000 1.024 230 V CB -0.678 31.374 31.823 0.382 0.000 0.648 230 V HN 0.337 nan 8.190 nan 0.000 0.447 231 A N -0.522 122.501 122.820 0.338 0.000 1.902 231 A HA -0.280 4.040 4.320 0.001 0.000 0.217 231 A C 2.310 179.932 177.584 0.063 0.000 1.181 231 A CA 2.024 54.174 52.037 0.189 0.000 0.623 231 A CB -0.513 18.618 19.000 0.219 0.000 0.818 231 A HN 0.641 nan 8.150 nan 0.000 0.443 232 E N -0.334 119.928 120.200 0.104 0.000 2.072 232 E HA -0.225 4.126 4.350 0.001 0.000 0.191 232 E C 2.082 178.656 176.600 -0.043 0.000 0.985 232 E CA 1.512 57.926 56.400 0.025 0.000 0.801 232 E CB -0.120 29.610 29.700 0.050 0.000 0.750 232 E HN 0.632 nan 8.360 nan 0.000 0.452 233 K N -1.010 119.345 120.400 -0.075 0.000 2.098 233 K HA -0.077 4.244 4.320 0.001 0.000 0.203 233 K C 1.575 177.966 176.600 -0.349 0.000 1.051 233 K CA 0.956 57.077 56.287 -0.277 0.000 0.957 233 K CB 0.073 32.298 32.500 -0.458 0.000 0.738 233 K HN 0.177 nan 8.250 nan 0.000 0.447 234 Y N -0.348 119.974 120.300 0.037 0.000 2.524 234 Y HA 0.157 4.708 4.550 0.001 0.000 0.270 234 Y C 1.442 177.345 175.900 0.004 0.000 1.094 234 Y CA 0.076 58.199 58.100 0.038 0.000 1.276 234 Y CB 0.632 39.141 38.460 0.080 0.000 1.130 234 Y HN -0.087 nan 8.280 nan 0.000 0.536 235 L N -0.750 120.520 121.223 0.079 0.000 2.766 235 L HA 0.186 4.526 4.340 0.001 0.000 0.242 235 L C 0.053 176.835 176.870 -0.146 0.000 1.136 235 L CA 0.089 54.889 54.840 -0.068 0.000 0.933 235 L CB 0.234 42.166 42.059 -0.212 0.000 1.241 235 L HN 0.026 nan 8.230 nan 0.000 0.522 236 D N 1.792 122.128 120.400 -0.106 0.000 2.751 236 D HA -0.220 4.421 4.640 0.001 0.000 0.233 236 D C -0.202 175.994 176.300 -0.174 0.000 1.149 236 D CA 0.744 54.670 54.000 -0.124 0.000 0.682 236 D CB -0.924 39.809 40.800 -0.112 0.000 1.068 236 D HN 0.326 nan 8.370 nan 0.000 0.429 237 I N 0.516 120.962 120.570 -0.206 0.000 2.306 237 I HA 0.309 4.480 4.170 0.001 0.000 0.288 237 I C -1.874 174.195 176.117 -0.079 0.000 1.036 237 I CA -1.959 59.202 61.300 -0.233 0.000 1.221 237 I CB 1.262 38.955 38.000 -0.512 0.000 1.385 237 I HN -0.137 nan 8.210 nan 0.000 0.472 238 P HA 0.035 nan 4.420 nan 0.000 0.268 238 P C -0.693 176.641 177.300 0.056 0.000 1.208 238 P CA -0.304 62.788 63.100 -0.012 0.000 0.777 238 P CB 0.448 32.122 31.700 -0.044 0.000 0.875 239 K N 2.586 122.982 120.400 -0.006 0.000 2.447 239 K HA 0.078 4.399 4.320 0.001 0.000 0.281 239 K C 0.834 177.306 176.600 -0.215 0.000 1.031 239 K CA 0.745 56.946 56.287 -0.144 0.000 1.019 239 K CB 0.123 32.547 32.500 -0.127 0.000 0.918 239 K HN 0.515 nan 8.250 nan 0.000 0.476 240 M N 2.591 121.898 119.600 -0.488 0.000 2.249 240 M HA 0.169 4.649 4.480 0.001 0.000 0.318 240 M C -0.291 175.713 176.300 -0.493 0.000 0.930 240 M CA 0.092 55.190 55.300 -0.336 0.000 1.080 240 M CB 0.623 33.184 32.600 -0.066 0.000 1.797 240 M HN 0.372 nan 8.290 nan 0.000 0.619 241 L N -0.006 120.677 121.223 -0.899 0.000 2.354 241 L HA 0.492 4.833 4.340 0.001 0.000 0.269 241 L C -1.048 175.569 176.870 -0.421 0.000 1.005 241 L CA -0.797 53.649 54.840 -0.658 0.000 0.819 241 L CB 2.108 43.702 42.059 -0.775 0.000 1.311 241 L HN -0.107 nan 8.230 nan 0.000 0.423 242 D N 0.641 120.984 120.400 -0.096 0.000 2.280 242 D HA 0.449 5.090 4.640 0.001 0.000 0.236 242 D C 0.731 177.156 176.300 0.208 0.000 1.082 242 D CA -0.094 53.942 54.000 0.060 0.000 0.834 242 D CB 2.047 42.862 40.800 0.026 0.000 1.100 242 D HN 0.599 nan 8.370 nan 0.000 0.486 243 A N 4.195 127.208 122.820 0.322 0.000 1.883 243 A HA -0.224 4.097 4.320 0.001 0.000 0.217 243 A C 1.907 179.574 177.584 0.138 0.000 1.186 243 A CA 1.296 53.475 52.037 0.237 0.000 0.624 243 A CB -0.459 18.602 19.000 0.102 0.000 0.822 243 A HN 0.730 nan 8.150 nan 0.000 0.444 244 E N 0.315 120.576 120.200 0.102 0.000 2.049 244 E HA -0.229 4.121 4.350 0.001 0.000 0.198 244 E C 1.639 178.285 176.600 0.076 0.000 1.007 244 E CA 1.570 58.014 56.400 0.073 0.000 0.809 244 E CB -0.588 29.145 29.700 0.054 0.000 0.749 244 E HN 0.596 nan 8.360 nan 0.000 0.450 245 D N 0.855 121.302 120.400 0.078 0.000 2.116 245 D HA -0.160 4.481 4.640 0.001 0.000 0.193 245 D C 2.043 178.401 176.300 0.098 0.000 0.998 245 D CA 0.739 54.783 54.000 0.073 0.000 0.836 245 D CB -0.274 40.562 40.800 0.060 0.000 0.951 245 D HN 0.137 nan 8.370 nan 0.000 0.449 246 I N 0.682 121.333 120.570 0.135 0.000 2.179 246 I HA -0.191 3.980 4.170 0.001 0.000 0.242 246 I C 2.535 178.738 176.117 0.143 0.000 1.088 246 I CA 0.783 62.187 61.300 0.174 0.000 1.357 246 I CB -1.066 37.091 38.000 0.261 0.000 1.051 246 I HN -0.059 nan 8.210 nan 0.000 0.409 247 V N 1.185 121.170 119.914 0.118 0.000 2.427 247 V HA -0.212 3.909 4.120 0.001 0.000 0.248 247 V C 1.654 177.791 176.094 0.071 0.000 1.051 247 V CA 1.758 64.111 62.300 0.088 0.000 1.048 247 V CB -0.943 30.921 31.823 0.068 0.000 0.666 247 V HN 0.475 nan 8.190 nan 0.000 0.456 248 N N -0.712 118.028 118.700 0.067 0.000 2.398 248 N HA 0.020 4.761 4.740 0.001 0.000 0.188 248 N C 0.019 175.561 175.510 0.054 0.000 1.122 248 N CA 0.041 53.123 53.050 0.053 0.000 0.866 248 N CB 0.267 38.782 38.487 0.046 0.000 0.970 248 N HN 0.411 nan 8.380 nan 0.000 0.462 249 T N -0.292 114.302 114.554 0.065 0.000 2.824 249 T HA 0.420 4.771 4.350 0.001 0.000 0.280 249 T C 1.258 175.993 174.700 0.059 0.000 0.995 249 T CA -0.758 61.379 62.100 0.061 0.000 1.009 249 T CB 1.988 70.898 68.868 0.070 0.000 0.955 249 T HN 0.032 nan 8.240 nan 0.000 0.452 250 A N 2.768 125.612 122.820 0.041 0.000 1.851 250 A HA -0.038 4.283 4.320 0.001 0.000 0.216 250 A C 1.382 178.993 177.584 0.044 0.000 1.195 250 A CA 1.221 53.278 52.037 0.034 0.000 0.622 250 A CB -0.097 18.910 19.000 0.013 0.000 0.831 250 A HN 0.630 nan 8.150 nan 0.000 0.444 251 R N 0.279 120.794 120.500 0.025 0.000 2.371 251 R HA 0.374 4.715 4.340 0.001 0.000 0.312 251 R C -3.091 173.239 176.300 0.049 0.000 0.980 251 R CA -2.135 53.980 56.100 0.025 0.000 0.867 251 R CB 1.107 31.357 30.300 -0.083 0.000 1.163 251 R HN 0.168 nan 8.270 nan 0.000 0.492 252 P HA 0.003 nan 4.420 nan 0.000 0.269 252 P C -0.800 176.566 177.300 0.111 0.000 1.215 252 P CA -0.237 62.945 63.100 0.137 0.000 0.780 252 P CB 0.600 32.426 31.700 0.211 0.000 0.898 253 D N 0.558 121.004 120.400 0.075 0.000 2.401 253 D HA -0.054 4.587 4.640 0.001 0.000 0.254 253 D C 1.382 177.699 176.300 0.027 0.000 1.192 253 D CA 0.123 54.133 54.000 0.017 0.000 0.885 253 D CB 0.587 41.387 40.800 0.001 0.000 1.147 253 D HN 0.427 nan 8.370 nan 0.000 0.478 254 E N 2.492 122.697 120.200 0.009 0.000 2.152 254 E HA -0.227 4.124 4.350 0.001 0.000 0.192 254 E C 1.117 177.662 176.600 -0.091 0.000 0.983 254 E CA 0.784 57.230 56.400 0.077 0.000 0.818 254 E CB 0.001 29.827 29.700 0.210 0.000 0.758 254 E HN 0.499 nan 8.360 nan 0.000 0.467 255 E N 1.336 121.340 120.200 -0.326 0.000 2.085 255 E HA -0.163 4.188 4.350 0.001 0.000 0.194 255 E C 2.049 178.569 176.600 -0.133 0.000 0.994 255 E CA 1.768 57.769 56.400 -0.664 0.000 0.801 255 E CB -0.281 28.796 29.700 -1.038 0.000 0.743 255 E HN 0.475 nan 8.360 nan 0.000 0.453 256 A N 0.320 123.124 122.820 -0.027 0.000 1.898 256 A HA -0.142 4.178 4.320 0.001 0.000 0.216 256 A C 2.223 179.889 177.584 0.136 0.000 1.181 256 A CA 1.142 53.235 52.037 0.094 0.000 0.620 256 A CB -0.543 18.444 19.000 -0.021 0.000 0.819 256 A HN 0.188 nan 8.150 nan 0.000 0.442 257 I N -0.963 119.666 120.570 0.099 0.000 2.202 257 I HA -0.277 3.894 4.170 0.001 0.000 0.242 257 I C 2.763 178.899 176.117 0.032 0.000 1.091 257 I CA 1.390 62.762 61.300 0.120 0.000 1.368 257 I CB -0.257 37.809 38.000 0.110 0.000 1.058 257 I HN 0.334 nan 8.210 nan 0.000 0.410 258 M N -0.081 119.456 119.600 -0.105 0.000 2.082 258 M HA -0.245 4.236 4.480 0.001 0.000 0.258 258 M C 2.374 178.664 176.300 -0.017 0.000 1.069 258 M CA 2.146 57.266 55.300 -0.300 0.000 1.102 258 M CB -0.606 31.794 32.600 -0.332 0.000 1.336 258 M HN 0.287 nan 8.290 nan 0.000 0.404 259 T N -0.518 114.125 114.554 0.148 0.000 2.635 259 T HA -0.247 4.104 4.350 0.001 0.000 0.267 259 T C 1.495 176.378 174.700 0.306 0.000 1.040 259 T CA 1.805 64.005 62.100 0.166 0.000 1.156 259 T CB -0.580 68.420 68.868 0.221 0.000 0.863 259 T HN 0.383 nan 8.240 nan 0.000 0.430 260 Y N 1.633 122.053 120.300 0.200 0.000 2.163 260 Y HA -0.093 4.458 4.550 0.001 0.000 0.288 260 Y C 2.398 178.549 175.900 0.419 0.000 1.136 260 Y CA 0.390 58.657 58.100 0.278 0.000 1.147 260 Y CB -0.746 37.825 38.460 0.185 0.000 0.987 260 Y HN -0.018 nan 8.280 nan 0.000 0.509 261 V N 0.262 120.334 119.914 0.264 0.000 2.392 261 V HA -0.313 3.807 4.120 0.001 0.000 0.249 261 V C 2.630 178.901 176.094 0.295 0.000 1.059 261 V CA 2.095 64.521 62.300 0.211 0.000 1.051 261 V CB -1.302 30.511 31.823 -0.017 0.000 0.658 261 V HN 0.634 nan 8.190 nan 0.000 0.455 262 S N -0.482 115.326 115.700 0.181 0.000 2.399 262 S HA -0.204 4.267 4.470 0.001 0.000 0.231 262 S C 2.022 176.745 174.600 0.205 0.000 1.022 262 S CA 1.780 60.055 58.200 0.124 0.000 0.983 262 S CB -0.507 62.753 63.200 0.100 0.000 0.803 262 S HN 0.500 nan 8.310 nan 0.000 0.480 263 S N 0.960 116.823 115.700 0.271 0.000 2.402 263 S HA 0.150 4.621 4.470 0.001 0.000 0.229 263 S C 1.286 175.843 174.600 -0.071 0.000 1.021 263 S CA 0.969 59.265 58.200 0.160 0.000 0.974 263 S CB -0.533 62.715 63.200 0.081 0.000 0.800 263 S HN 0.587 nan 8.310 nan 0.000 0.484 264 F N 0.355 120.259 119.950 -0.077 0.000 2.134 264 F HA -0.079 4.449 4.527 0.001 0.000 0.299 264 F C 2.159 177.922 175.800 -0.062 0.000 1.097 264 F CA 1.141 59.091 58.000 -0.084 0.000 1.264 264 F CB -0.794 38.327 39.000 0.202 0.000 1.001 264 F HN 0.227 nan 8.300 nan 0.000 0.479 265 Y N 0.308 120.555 120.300 -0.088 0.000 2.128 265 Y HA -0.305 4.247 4.550 0.002 0.000 0.284 265 Y C 2.756 178.366 175.900 -0.483 0.000 1.154 265 Y CA 2.075 59.732 58.100 -0.738 0.000 1.149 265 Y CB -0.645 37.215 38.460 -1.000 0.000 0.976 265 Y HN 0.075 nan 8.280 nan 0.000 0.505 266 H N -0.694 118.322 119.070 -0.090 0.000 2.462 266 H HA 0.067 4.624 4.556 0.001 0.000 0.292 266 H C 2.315 177.520 175.328 -0.205 0.000 1.049 266 H CA 0.945 56.923 56.048 -0.116 0.000 1.334 266 H CB -0.566 29.219 29.762 0.038 0.000 1.404 266 H HN 0.523 nan 8.280 nan 0.000 0.544 267 A N 0.729 123.419 122.820 -0.216 0.000 1.930 267 A HA -0.122 4.199 4.320 0.001 0.000 0.217 267 A C 1.508 178.913 177.584 -0.298 0.000 1.175 267 A CA 1.101 52.917 52.037 -0.368 0.000 0.627 267 A CB -0.596 17.988 19.000 -0.692 0.000 0.815 267 A HN 0.177 nan 8.150 nan 0.000 0.443 268 F N 0.289 120.149 119.950 -0.150 0.000 2.727 268 F HA 0.089 4.617 4.527 0.001 0.000 0.302 268 F C 2.393 178.113 175.800 -0.133 0.000 1.097 268 F CA 0.259 58.181 58.000 -0.130 0.000 1.330 268 F CB -0.215 38.627 39.000 -0.263 0.000 1.084 268 F HN 0.312 nan 8.300 nan 0.000 0.578 269 S N -0.980 114.651 115.700 -0.116 0.000 2.470 269 S HA 0.031 4.502 4.470 0.001 0.000 0.225 269 S C 2.167 176.748 174.600 -0.031 0.000 1.006 269 S CA 0.745 58.821 58.200 -0.207 0.000 0.934 269 S CB -0.714 62.246 63.200 -0.400 0.000 0.778 269 S HN 0.267 nan 8.310 nan 0.000 0.517 270 G N 0.876 109.686 108.800 0.017 0.000 2.882 270 G HA2 0.483 4.444 3.960 0.001 0.000 0.206 270 G HA3 0.483 4.444 3.960 0.001 0.000 0.206 270 G C 0.344 175.282 174.900 0.063 0.000 1.155 270 G CA 0.231 45.354 45.100 0.039 0.000 0.800 270 G HN 0.807 nan 8.290 nan 0.000 0.524 271 A N -0.412 122.462 122.820 0.090 0.000 2.281 271 A HA 0.870 5.191 4.320 0.001 0.000 0.329 271 A C 0.111 177.745 177.584 0.083 0.000 1.122 271 A CA -0.062 52.035 52.037 0.100 0.000 0.850 271 A CB 1.193 20.282 19.000 0.148 0.000 1.207 271 A HN 1.521 nan 8.150 nan 0.000 0.495 272 L N 0.000 121.265 121.223 0.069 0.000 2.949 272 L HA 0.000 4.341 4.340 0.001 0.000 0.249 272 L CA 0.000 54.874 54.840 0.057 0.000 0.813 272 L CB 0.000 42.099 42.059 0.067 0.000 0.961 272 L HN 0.000 nan 8.230 nan 0.000 0.502