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 1hl5_1_L DATA FIRST_RESID 2 DATA SEQUENCE TKAVCVLKGD GPVQGIINFE QKESNGPVKV WGSIKGLTEG LHGFHVHEFG DATA SEQUENCE DNTAGcTSAG PHFNPLSRKH GGPKDEERHV GDLGNVTADK DGVADVSIED DATA SEQUENCE SVISLSGDHC IIGRTLVVHE KADDLGKGGN EESTKTGNAG SRLAcGVIGI DATA SEQUENCE AQ 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.748 174.700 0.080 0.000 1.109 2 T CA 0.000 62.131 62.100 0.052 0.000 1.349 2 T CB 0.000 68.891 68.868 0.038 0.000 0.612 3 K N 0.539 120.984 120.400 0.074 0.000 2.435 3 K HA 1.029 5.349 4.320 0.000 0.000 0.251 3 K C -0.680 175.962 176.600 0.070 0.000 0.954 3 K CA -0.602 55.747 56.287 0.103 0.000 0.820 3 K CB 2.549 35.114 32.500 0.107 0.000 1.292 3 K HN 1.174 nan 8.250 nan 0.000 0.436 4 A N 0.267 123.148 122.820 0.103 0.000 2.593 4 A HA 0.928 5.248 4.320 0.000 0.000 0.290 4 A C -1.455 176.227 177.584 0.164 0.000 1.126 4 A CA -0.656 51.421 52.037 0.067 0.000 0.695 4 A CB 1.939 20.889 19.000 -0.084 0.000 1.290 4 A HN 0.783 nan 8.150 nan 0.000 0.414 5 V N -0.948 119.038 119.914 0.121 0.000 3.178 5 V HA 0.698 4.818 4.120 0.000 0.000 0.302 5 V C -1.572 174.589 176.094 0.111 0.000 1.262 5 V CA -0.198 62.169 62.300 0.111 0.000 1.030 5 V CB 1.885 33.710 31.823 0.004 0.000 1.074 5 V HN 1.845 nan 8.190 nan 0.000 0.438 6 C N 4.863 124.227 119.300 0.105 0.000 2.642 6 C HA 0.759 5.219 4.460 0.000 0.000 0.344 6 C C -0.959 174.048 174.990 0.029 0.000 1.110 6 C CA -0.329 58.740 59.018 0.085 0.000 1.298 6 C CB 0.805 28.654 27.740 0.181 0.000 1.827 6 C HN 0.821 nan 8.230 nan 0.000 0.467 7 V N 7.155 127.075 119.914 0.010 0.000 2.350 7 V HA 0.404 4.524 4.120 0.000 0.000 0.276 7 V C -0.301 175.792 176.094 -0.001 0.000 1.028 7 V CA -0.300 61.998 62.300 -0.003 0.000 0.860 7 V CB 1.044 32.861 31.823 -0.010 0.000 0.990 7 V HN 0.673 nan 8.190 nan 0.000 0.453 8 L N 6.842 128.064 121.223 -0.001 0.000 2.265 8 L HA 0.553 4.893 4.340 0.000 0.000 0.288 8 L C 0.239 177.098 176.870 -0.019 0.000 1.058 8 L CA 0.427 55.264 54.840 -0.004 0.000 0.809 8 L CB 0.676 42.741 42.059 0.010 0.000 1.179 8 L HN 0.588 nan 8.230 nan 0.000 0.429 9 K N 1.376 121.761 120.400 -0.024 0.000 2.509 9 K HA 0.897 5.217 4.320 0.000 0.000 0.266 9 K C -0.285 176.296 176.600 -0.033 0.000 0.987 9 K CA -0.954 55.316 56.287 -0.027 0.000 0.868 9 K CB 2.619 35.105 32.500 -0.022 0.000 1.421 9 K HN 0.655 nan 8.250 nan 0.000 0.444 10 G N -0.354 108.427 108.800 -0.032 0.000 2.947 10 G HA2 0.180 4.140 3.960 0.000 0.000 0.293 10 G HA3 0.180 4.140 3.960 0.000 0.000 0.293 10 G C -0.817 174.068 174.900 -0.025 0.000 1.243 10 G CA -0.375 44.705 45.100 -0.033 0.000 0.802 10 G HN 0.504 nan 8.290 nan 0.000 0.560 11 D N -0.242 120.145 120.400 -0.022 0.000 2.339 11 D HA 0.212 4.852 4.640 0.000 0.000 0.217 11 D C 1.287 177.579 176.300 -0.014 0.000 1.050 11 D CA 0.714 54.704 54.000 -0.015 0.000 0.856 11 D CB 0.999 41.792 40.800 -0.012 0.000 0.922 11 D HN 0.411 nan 8.370 nan 0.000 0.518 12 G N 1.059 109.848 108.800 -0.018 0.000 3.008 12 G HA2 0.317 4.277 3.960 0.000 0.000 0.181 12 G HA3 0.317 4.277 3.960 0.000 0.000 0.181 12 G C -1.629 173.259 174.900 -0.021 0.000 1.309 12 G CA -0.498 44.592 45.100 -0.016 0.000 1.009 12 G HN -0.113 nan 8.290 nan 0.000 0.584 13 P HA 0.152 nan 4.420 nan 0.000 0.249 13 P C 0.050 177.328 177.300 -0.037 0.000 1.229 13 P CA 0.057 63.141 63.100 -0.026 0.000 0.788 13 P CB 0.358 32.044 31.700 -0.022 0.000 1.072 14 V N 1.754 121.640 119.914 -0.047 0.000 2.508 14 V HA 0.187 4.307 4.120 0.000 0.000 0.281 14 V C 0.401 176.464 176.094 -0.052 0.000 1.041 14 V CA 0.083 62.345 62.300 -0.064 0.000 1.016 14 V CB 0.695 32.466 31.823 -0.088 0.000 0.984 14 V HN 0.287 nan 8.190 nan 0.000 0.478 15 Q N 2.732 122.501 119.800 -0.051 0.000 2.377 15 Q HA 0.906 5.246 4.340 0.000 0.000 0.279 15 Q C -0.388 175.587 176.000 -0.042 0.000 1.049 15 Q CA -0.434 55.345 55.803 -0.040 0.000 0.825 15 Q CB 2.124 30.843 28.738 -0.031 0.000 1.401 15 Q HN 1.398 nan 8.270 nan 0.000 0.404 16 G N -0.259 108.521 108.800 -0.034 0.000 2.559 16 G HA2 0.697 4.657 3.960 0.000 0.000 0.291 16 G HA3 0.697 4.657 3.960 0.000 0.000 0.291 16 G C -1.642 173.238 174.900 -0.032 0.000 1.424 16 G CA -0.775 44.303 45.100 -0.037 0.000 0.786 16 G HN 0.836 nan 8.290 nan 0.000 0.485 17 I N 0.673 121.213 120.570 -0.050 0.000 2.569 17 I HA 0.448 4.618 4.170 0.000 0.000 0.290 17 I C -1.019 175.024 176.117 -0.124 0.000 1.088 17 I CA -0.814 60.446 61.300 -0.067 0.000 1.047 17 I CB 2.172 40.132 38.000 -0.067 0.000 1.237 17 I HN 0.151 nan 8.210 nan 0.000 0.421 18 I N 4.873 125.354 120.570 -0.148 0.000 2.498 18 I HA 0.361 4.531 4.170 0.000 0.000 0.290 18 I C -0.712 175.119 176.117 -0.477 0.000 1.032 18 I CA -0.702 60.415 61.300 -0.305 0.000 1.073 18 I CB 1.832 39.725 38.000 -0.178 0.000 1.251 18 I HN 0.567 nan 8.210 nan 0.000 0.426 19 N N 5.488 123.661 118.700 -0.879 0.000 2.417 19 N HA 0.697 5.437 4.740 0.000 0.000 0.300 19 N C -1.251 173.600 175.510 -1.098 0.000 1.102 19 N CA -0.323 52.126 53.050 -1.002 0.000 0.886 19 N CB 1.596 39.064 38.487 -1.698 0.000 1.203 19 N HN 0.218 nan 8.380 nan 0.000 0.496 20 F N 0.020 119.737 119.950 -0.389 0.000 2.546 20 F HA 0.510 5.037 4.527 -0.000 0.000 0.320 20 F C 0.186 176.023 175.800 0.061 0.000 1.076 20 F CA -0.748 57.192 58.000 -0.101 0.000 0.928 20 F CB 1.931 40.907 39.000 -0.040 0.000 1.189 20 F HN 0.320 nan 8.300 nan 0.000 0.465 21 E N 1.731 122.172 120.200 0.403 0.000 2.304 21 E HA 0.272 4.622 4.350 0.000 0.000 0.277 21 E C -1.814 174.932 176.600 0.244 0.000 0.898 21 E CA -0.690 55.912 56.400 0.338 0.000 0.764 21 E CB 2.077 32.036 29.700 0.432 0.000 1.216 21 E HN 0.723 nan 8.360 nan 0.000 0.419 22 Q N 4.321 124.224 119.800 0.171 0.000 2.303 22 Q HA 0.276 4.616 4.340 0.000 0.000 0.267 22 Q C -0.096 175.959 176.000 0.090 0.000 1.011 22 Q CA -0.379 55.499 55.803 0.124 0.000 0.740 22 Q CB 1.177 29.980 28.738 0.108 0.000 1.250 22 Q HN 0.519 nan 8.270 nan 0.000 0.458 23 K N 1.714 122.160 120.400 0.076 0.000 2.103 23 K HA -0.015 4.305 4.320 0.000 0.000 0.204 23 K C -0.224 176.402 176.600 0.043 0.000 1.052 23 K CA 1.075 57.395 56.287 0.055 0.000 0.945 23 K CB 0.354 32.880 32.500 0.044 0.000 0.722 23 K HN 0.586 nan 8.250 nan 0.000 0.443 24 E N 0.436 120.661 120.200 0.041 0.000 2.312 24 E HA 0.170 4.520 4.350 0.000 0.000 0.267 24 E C -1.159 175.459 176.600 0.031 0.000 0.894 24 E CA -0.629 55.789 56.400 0.031 0.000 0.773 24 E CB 1.943 31.658 29.700 0.025 0.000 1.241 24 E HN -0.150 nan 8.360 nan 0.000 0.432 25 S N 2.142 117.856 115.700 0.022 0.000 2.544 25 S HA -0.067 4.403 4.470 0.000 0.000 0.290 25 S C 0.826 175.434 174.600 0.013 0.000 1.276 25 S CA 0.393 58.603 58.200 0.017 0.000 1.075 25 S CB -0.203 63.003 63.200 0.010 0.000 0.849 25 S HN 0.739 nan 8.310 nan 0.000 0.494 26 N N 2.016 120.724 118.700 0.013 0.000 2.828 26 N HA -0.136 4.604 4.740 0.000 0.000 0.248 26 N C 0.136 175.657 175.510 0.018 0.000 1.044 26 N CA 1.383 54.435 53.050 0.003 0.000 0.851 26 N CB -1.570 36.905 38.487 -0.020 0.000 1.136 26 N HN 0.839 nan 8.380 nan 0.000 0.572 27 G N -0.450 108.369 108.800 0.032 0.000 2.537 27 G HA2 0.605 4.565 3.960 0.000 0.000 0.297 27 G HA3 0.605 4.565 3.960 0.000 0.000 0.297 27 G C -2.621 172.315 174.900 0.059 0.000 1.310 27 G CA -0.797 44.327 45.100 0.040 0.000 1.027 27 G HN 0.130 nan 8.290 nan 0.000 0.505 28 P HA 0.244 nan 4.420 nan 0.000 0.269 28 P C -0.536 176.829 177.300 0.108 0.000 1.209 28 P CA -0.267 62.882 63.100 0.081 0.000 0.776 28 P CB 1.111 32.852 31.700 0.067 0.000 0.876 29 V N 4.107 124.104 119.914 0.139 0.000 2.384 29 V HA 0.255 4.375 4.120 0.000 0.000 0.287 29 V C 0.461 176.681 176.094 0.210 0.000 1.020 29 V CA -0.559 61.855 62.300 0.191 0.000 0.850 29 V CB 1.127 33.088 31.823 0.229 0.000 0.987 29 V HN 0.416 nan 8.190 nan 0.000 0.436 30 K N 3.093 123.639 120.400 0.243 0.000 2.234 30 K HA 0.604 4.924 4.320 0.000 0.000 0.282 30 K C -0.649 176.165 176.600 0.357 0.000 1.039 30 K CA -0.293 56.159 56.287 0.274 0.000 0.928 30 K CB 1.872 34.516 32.500 0.239 0.000 1.039 30 K HN 0.537 nan 8.250 nan 0.000 0.470 31 V N 4.584 124.660 119.914 0.269 0.000 2.483 31 V HA 0.764 4.884 4.120 0.000 0.000 0.297 31 V C -1.967 174.230 176.094 0.171 0.000 1.027 31 V CA -0.384 61.930 62.300 0.022 0.000 0.855 31 V CB 0.444 32.152 31.823 -0.192 0.000 0.995 31 V HN 0.917 nan 8.190 nan 0.000 0.424 32 W N 4.825 126.014 121.300 -0.185 0.000 3.137 32 W HA 0.992 5.652 4.660 -0.000 0.000 0.324 32 W C -0.406 176.044 176.519 -0.116 0.000 1.253 32 W CA -0.189 57.088 57.345 -0.114 0.000 1.183 32 W CB 0.866 30.284 29.460 -0.071 0.000 1.424 32 W HN 1.292 nan 8.180 nan 0.000 0.566 33 G N 0.445 109.240 108.800 -0.008 0.000 2.368 33 G HA2 0.452 4.412 3.960 0.000 0.000 0.269 33 G HA3 0.452 4.412 3.960 0.000 0.000 0.269 33 G C -1.634 173.243 174.900 -0.039 0.000 1.291 33 G CA -0.222 44.816 45.100 -0.102 0.000 0.903 33 G HN 1.088 nan 8.290 nan 0.000 0.483 34 S N -1.103 114.558 115.700 -0.065 0.000 2.541 34 S HA 0.790 5.260 4.470 0.000 0.000 0.271 34 S C -1.265 173.290 174.600 -0.075 0.000 1.133 34 S CA -0.626 57.538 58.200 -0.059 0.000 0.876 34 S CB 1.170 64.353 63.200 -0.028 0.000 1.105 34 S HN 0.734 nan 8.310 nan 0.000 0.470 35 I N 3.929 124.444 120.570 -0.090 0.000 2.533 35 I HA 0.490 4.660 4.170 0.000 0.000 0.290 35 I C -0.352 175.715 176.117 -0.084 0.000 1.056 35 I CA -0.745 60.500 61.300 -0.091 0.000 1.057 35 I CB 2.167 40.091 38.000 -0.126 0.000 1.240 35 I HN 0.627 nan 8.210 nan 0.000 0.423 36 K N 3.332 123.690 120.400 -0.070 0.000 2.352 36 K HA 0.822 5.142 4.320 0.000 0.000 0.240 36 K C 0.509 177.067 176.600 -0.068 0.000 1.017 36 K CA -0.281 55.970 56.287 -0.061 0.000 0.851 36 K CB 2.036 34.512 32.500 -0.041 0.000 1.261 36 K HN 0.741 nan 8.250 nan 0.000 0.451 37 G N 0.328 109.094 108.800 -0.057 0.000 2.136 37 G HA2 -0.201 3.759 3.960 0.000 0.000 0.242 37 G HA3 -0.201 3.759 3.960 0.000 0.000 0.242 37 G C -0.359 174.497 174.900 -0.074 0.000 0.989 37 G CA 0.259 45.327 45.100 -0.053 0.000 0.682 37 G HN 0.358 nan 8.290 nan 0.000 0.522 38 L N 1.283 122.446 121.223 -0.100 0.000 2.360 38 L HA 0.630 4.970 4.340 0.000 0.000 0.271 38 L C 1.425 178.289 176.870 -0.010 0.000 1.057 38 L CA -0.456 54.289 54.840 -0.158 0.000 0.803 38 L CB 1.454 43.319 42.059 -0.323 0.000 1.207 38 L HN 0.330 nan 8.230 nan 0.000 0.445 39 T N -1.685 112.927 114.554 0.097 0.000 2.918 39 T HA 0.105 4.455 4.350 0.000 0.000 0.302 39 T C 0.020 174.849 174.700 0.215 0.000 1.045 39 T CA -0.736 61.458 62.100 0.157 0.000 1.114 39 T CB 0.947 69.914 68.868 0.164 0.000 0.965 39 T HN 0.646 nan 8.240 nan 0.000 0.540 40 E N 0.991 121.253 120.200 0.104 0.000 2.442 40 E HA 0.402 4.752 4.350 0.000 0.000 0.262 40 E C 0.770 177.403 176.600 0.054 0.000 1.004 40 E CA 0.713 57.157 56.400 0.074 0.000 0.928 40 E CB -0.491 29.230 29.700 0.036 0.000 0.937 40 E HN 1.158 nan 8.360 nan 0.000 0.446 41 G N 2.297 111.117 108.800 0.035 0.000 2.362 41 G HA2 -0.131 3.829 3.960 0.000 0.000 0.517 41 G HA3 -0.131 3.829 3.960 0.000 0.000 0.517 41 G C -1.041 173.804 174.900 -0.092 0.000 1.256 41 G CA -0.542 44.533 45.100 -0.042 0.000 1.027 41 G HN 0.562 nan 8.290 nan 0.000 0.491 42 L N 1.157 122.268 121.223 -0.187 0.000 2.350 42 L HA 0.620 4.960 4.340 0.000 0.000 0.275 42 L C 0.087 176.717 176.870 -0.400 0.000 1.099 42 L CA -0.733 54.008 54.840 -0.165 0.000 0.808 42 L CB 1.223 43.233 42.059 -0.083 0.000 1.149 42 L HN 0.568 nan 8.230 nan 0.000 0.442 43 H N 1.454 120.536 119.070 0.020 0.000 2.877 43 H HA 0.219 4.775 4.556 0.000 0.000 0.347 43 H C -0.051 175.321 175.328 0.072 0.000 1.042 43 H CA -0.660 55.418 56.048 0.051 0.000 1.276 43 H CB 1.978 31.756 29.762 0.027 0.000 1.681 43 H HN 0.766 nan 8.280 nan 0.000 0.521 44 G N 1.635 110.556 108.800 0.201 0.000 2.484 44 G HA2 0.162 4.122 3.960 0.000 0.000 0.235 44 G HA3 0.162 4.122 3.960 0.000 0.000 0.235 44 G C -0.936 174.005 174.900 0.069 0.000 1.282 44 G CA 0.193 45.346 45.100 0.088 0.000 0.857 44 G HN 0.365 nan 8.290 nan 0.000 0.571 45 F N 2.133 121.825 119.950 -0.430 0.000 2.745 45 F HA 0.478 5.005 4.527 -0.000 0.000 0.343 45 F C -0.488 175.141 175.800 -0.286 0.000 1.196 45 F CA -1.094 56.760 58.000 -0.244 0.000 1.021 45 F CB 1.060 40.026 39.000 -0.057 0.000 1.297 45 F HN 0.637 nan 8.300 nan 0.000 0.486 46 H N 2.756 121.809 119.070 -0.028 0.000 2.928 46 H HA 0.669 5.225 4.556 0.000 0.000 0.371 46 H C -1.253 174.014 175.328 -0.100 0.000 1.186 46 H CA -1.437 54.529 56.048 -0.137 0.000 1.134 46 H CB 2.209 31.789 29.762 -0.304 0.000 1.824 46 H HN 0.207 nan 8.280 nan 0.000 0.554 47 V N 2.878 122.809 119.914 0.029 0.000 2.385 47 V HA 0.103 4.223 4.120 0.000 0.000 0.269 47 V C 0.191 176.335 176.094 0.083 0.000 1.043 47 V CA -0.338 61.987 62.300 0.041 0.000 0.906 47 V CB 0.100 31.926 31.823 0.004 0.000 0.995 47 V HN 0.714 nan 8.190 nan 0.000 0.467 48 H N 2.713 121.778 119.070 -0.009 0.000 2.508 48 H HA 0.226 4.782 4.556 0.000 0.000 0.344 48 H C 0.865 176.120 175.328 -0.121 0.000 1.192 48 H CA -0.413 55.640 56.048 0.009 0.000 1.290 48 H CB 2.240 32.036 29.762 0.057 0.000 1.571 48 H HN 0.736 nan 8.280 nan 0.000 0.555 49 E N 1.683 121.797 120.200 -0.144 0.000 2.051 49 E HA -0.102 4.248 4.350 0.000 0.000 0.192 49 E C -0.435 175.848 176.600 -0.528 0.000 0.991 49 E CA 1.019 57.146 56.400 -0.455 0.000 0.799 49 E CB 0.256 29.432 29.700 -0.873 0.000 0.748 49 E HN 0.246 nan 8.360 nan 0.000 0.449 50 F N -0.642 119.322 119.950 0.023 0.000 2.422 50 F HA 0.432 4.959 4.527 0.000 0.000 0.333 50 F C 0.981 176.762 175.800 -0.031 0.000 1.095 50 F CA -0.835 57.156 58.000 -0.015 0.000 1.038 50 F CB 1.705 40.708 39.000 0.006 0.000 1.156 50 F HN -0.121 nan 8.300 nan 0.000 0.483 51 G N 1.042 109.921 108.800 0.132 0.000 3.741 51 G HA2 0.101 4.061 3.960 0.000 0.000 0.263 51 G HA3 0.101 4.061 3.960 0.000 0.000 0.263 51 G C -0.794 174.137 174.900 0.052 0.000 1.175 51 G CA -0.141 44.985 45.100 0.042 0.000 1.642 51 G HN 0.497 nan 8.290 nan 0.000 0.644 52 D N 0.217 120.671 120.400 0.090 0.000 2.441 52 D HA 0.111 4.751 4.640 0.000 0.000 0.231 52 D C 0.254 176.574 176.300 0.033 0.000 1.073 52 D CA -0.537 53.492 54.000 0.049 0.000 0.850 52 D CB 0.579 41.404 40.800 0.042 0.000 1.062 52 D HN 0.225 nan 8.370 nan 0.000 0.524 53 N N 2.367 121.072 118.700 0.009 0.000 2.214 53 N HA -0.063 4.677 4.740 0.000 0.000 0.214 53 N C 1.171 176.677 175.510 -0.006 0.000 1.132 53 N CA 0.136 53.185 53.050 -0.002 0.000 0.856 53 N CB 0.551 39.033 38.487 -0.009 0.000 1.020 53 N HN 0.425 nan 8.380 nan 0.000 0.509 54 T N -2.364 112.186 114.554 -0.007 0.000 2.833 54 T HA -0.034 4.316 4.350 0.000 0.000 0.269 54 T C 1.236 175.930 174.700 -0.010 0.000 1.054 54 T CA 0.981 63.073 62.100 -0.012 0.000 1.135 54 T CB -0.084 68.773 68.868 -0.019 0.000 0.869 54 T HN 0.153 nan 8.240 nan 0.000 0.466 55 A N 0.709 123.526 122.820 -0.006 0.000 2.965 55 A HA 0.735 5.055 4.320 0.000 0.000 0.304 55 A C 1.232 178.814 177.584 -0.004 0.000 1.214 55 A CA 0.027 52.062 52.037 -0.004 0.000 0.977 55 A CB -0.936 18.064 19.000 -0.000 0.000 1.127 55 A HN 1.201 nan 8.150 nan 0.000 0.572 56 G N -0.825 107.970 108.800 -0.008 0.000 2.569 56 G HA2 -0.314 3.646 3.960 0.000 0.000 0.259 56 G HA3 -0.314 3.646 3.960 0.000 0.000 0.259 56 G C 1.004 175.893 174.900 -0.019 0.000 1.263 56 G CA -0.038 45.053 45.100 -0.015 0.000 0.928 56 G HN 0.786 nan 8.290 nan 0.000 0.572 57 c N 0.298 118.877 118.600 -0.036 0.000 2.456 57 c HA 0.140 4.710 4.570 0.000 0.000 0.279 57 c C 3.126 177.189 174.090 -0.045 0.000 1.427 57 c CA 1.792 58.083 56.329 -0.064 0.000 1.778 57 c CB -1.543 40.903 42.510 -0.107 0.000 1.842 57 c HN 0.828 nan 8.230 nan 0.000 0.531 58 T N 1.419 115.967 114.554 -0.009 0.000 2.788 58 T HA -0.136 4.214 4.350 0.000 0.000 0.268 58 T C 1.875 176.609 174.700 0.057 0.000 1.044 58 T CA 1.930 64.044 62.100 0.025 0.000 1.139 58 T CB -0.298 68.585 68.868 0.025 0.000 0.867 58 T HN 0.768 nan 8.240 nan 0.000 0.454 59 S N 1.317 117.046 115.700 0.047 0.000 2.607 59 S HA 0.266 4.736 4.470 0.000 0.000 0.224 59 S C 2.108 176.801 174.600 0.157 0.000 0.969 59 S CA 0.415 58.660 58.200 0.074 0.000 0.927 59 S CB -0.313 62.904 63.200 0.029 0.000 0.772 59 S HN 0.475 nan 8.310 nan 0.000 0.533 60 A N 1.455 124.356 122.820 0.135 0.000 2.168 60 A HA 0.490 4.810 4.320 0.000 0.000 0.215 60 A C 1.595 179.362 177.584 0.304 0.000 1.152 60 A CA 0.675 52.823 52.037 0.185 0.000 0.716 60 A CB -1.273 17.750 19.000 0.039 0.000 0.794 60 A HN 1.401 nan 8.150 nan 0.000 0.465 61 G N -0.839 108.159 108.800 0.330 0.000 2.642 61 G HA2 -0.162 3.798 3.960 0.000 0.000 0.231 61 G HA3 -0.162 3.798 3.960 0.000 0.000 0.231 61 G C -2.490 172.585 174.900 0.292 0.000 1.338 61 G CA -0.188 45.111 45.100 0.331 0.000 0.883 61 G HN 0.510 nan 8.290 nan 0.000 0.570 62 P HA 0.300 nan 4.420 nan 0.000 0.293 62 P C -0.117 177.079 177.300 -0.173 0.000 1.304 62 P CA -0.487 62.598 63.100 -0.024 0.000 0.767 62 P CB 0.363 31.987 31.700 -0.127 0.000 1.247 63 H N -1.191 117.568 119.070 -0.519 0.000 2.897 63 H HA 0.032 4.588 4.556 0.000 0.000 0.347 63 H C 0.023 175.140 175.328 -0.353 0.000 1.068 63 H CA -0.618 55.091 56.048 -0.565 0.000 1.426 63 H CB -0.026 29.438 29.762 -0.497 0.000 1.410 63 H HN 0.279 nan 8.280 nan 0.000 0.597 64 F N 3.420 123.223 119.950 -0.244 0.000 2.557 64 F HA -0.019 4.508 4.527 0.000 0.000 0.384 64 F C 0.173 175.846 175.800 -0.211 0.000 1.057 64 F CA -0.421 57.441 58.000 -0.231 0.000 1.169 64 F CB -0.175 38.718 39.000 -0.178 0.000 1.070 64 F HN 0.484 nan 8.300 nan 0.000 0.554 65 N N 7.885 126.263 118.700 -0.536 0.000 2.673 65 N HA 0.289 5.029 4.740 0.000 0.000 0.265 65 N C -2.166 173.082 175.510 -0.437 0.000 1.709 65 N CA -1.326 51.432 53.050 -0.486 0.000 0.792 65 N CB 0.565 38.806 38.487 -0.411 0.000 1.286 65 N HN 0.263 nan 8.380 nan 0.000 0.506 66 P HA -0.031 nan 4.420 nan 0.000 0.226 66 P C 0.693 177.868 177.300 -0.209 0.000 1.153 66 P CA 0.690 63.573 63.100 -0.362 0.000 0.777 66 P CB 0.535 31.985 31.700 -0.417 0.000 0.794 67 L N -0.946 120.142 121.223 -0.225 0.000 2.628 67 L HA 0.179 4.519 4.340 0.000 0.000 0.229 67 L C 0.474 177.302 176.870 -0.070 0.000 1.137 67 L CA -0.126 54.650 54.840 -0.107 0.000 0.909 67 L CB -0.616 41.393 42.059 -0.084 0.000 1.137 67 L HN -0.181 nan 8.230 nan 0.000 0.470 68 S N 0.922 116.574 115.700 -0.080 0.000 3.631 68 S HA -0.166 4.304 4.470 0.000 0.000 0.366 68 S C 0.522 175.120 174.600 -0.003 0.000 0.993 68 S CA 0.680 58.856 58.200 -0.039 0.000 1.167 68 S CB -1.105 62.077 63.200 -0.031 0.000 0.909 68 S HN 0.477 nan 8.310 nan 0.000 0.478 69 R N 0.463 120.981 120.500 0.030 0.000 2.700 69 R HA 0.496 4.836 4.340 0.000 0.000 0.253 69 R C 0.384 176.724 176.300 0.066 0.000 1.091 69 R CA -0.879 55.235 56.100 0.023 0.000 1.104 69 R CB 0.777 31.062 30.300 -0.025 0.000 1.202 69 R HN 0.202 nan 8.270 nan 0.000 0.532 70 K N 0.590 120.962 120.400 -0.046 0.000 2.107 70 K HA 0.094 4.414 4.320 0.000 0.000 0.251 70 K C -0.111 176.220 176.600 -0.448 0.000 1.012 70 K CA -0.482 55.745 56.287 -0.099 0.000 0.920 70 K CB 0.457 32.918 32.500 -0.065 0.000 1.033 70 K HN 0.437 nan 8.250 nan 0.000 0.478 71 H N -0.512 118.176 119.070 -0.636 0.000 2.897 71 H HA 0.237 4.793 4.556 0.000 0.000 0.347 71 H C -0.037 175.077 175.328 -0.356 0.000 1.068 71 H CA 1.081 56.661 56.048 -0.779 0.000 1.426 71 H CB 0.525 30.094 29.762 -0.322 0.000 1.410 71 H HN 0.657 nan 8.280 nan 0.000 0.597 72 G N 1.846 110.080 108.800 -0.942 0.000 2.687 72 G HA2 0.504 4.464 3.960 0.000 0.000 0.291 72 G HA3 0.504 4.464 3.960 0.000 0.000 0.291 72 G C -0.444 174.160 174.900 -0.493 0.000 1.420 72 G CA -0.537 44.243 45.100 -0.533 0.000 0.796 72 G HN 0.889 nan 8.290 nan 0.000 0.485 73 G N -0.859 107.810 108.800 -0.219 0.000 2.528 73 G HA2 0.540 4.500 3.960 0.000 0.000 0.289 73 G HA3 0.540 4.500 3.960 0.000 0.000 0.289 73 G C -1.047 173.810 174.900 -0.071 0.000 1.192 73 G CA -0.991 44.049 45.100 -0.099 0.000 0.921 73 G HN 0.325 nan 8.290 nan 0.000 0.512 74 P HA -0.082 nan 4.420 nan 0.000 0.218 74 P C 1.257 178.560 177.300 0.005 0.000 1.148 74 P CA 1.262 64.371 63.100 0.015 0.000 0.822 74 P CB 0.266 32.002 31.700 0.060 0.000 0.784 75 K N -0.889 119.511 120.400 -0.000 0.000 2.418 75 K HA 0.036 4.356 4.320 0.000 0.000 0.195 75 K C 0.235 176.826 176.600 -0.016 0.000 1.035 75 K CA 0.213 56.500 56.287 -0.001 0.000 1.003 75 K CB -0.106 32.396 32.500 0.004 0.000 0.793 75 K HN 0.244 nan 8.250 nan 0.000 0.494 76 D N 1.402 121.779 120.400 -0.038 0.000 2.350 76 D HA -0.037 4.603 4.640 0.000 0.000 0.249 76 D C 0.975 177.246 176.300 -0.049 0.000 1.119 76 D CA 0.192 54.161 54.000 -0.051 0.000 0.886 76 D CB 1.701 42.452 40.800 -0.082 0.000 1.195 76 D HN -0.019 nan 8.370 nan 0.000 0.437 77 E N 1.422 121.599 120.200 -0.038 0.000 2.077 77 E HA -0.207 4.143 4.350 0.000 0.000 0.193 77 E C 0.225 176.796 176.600 -0.049 0.000 0.989 77 E CA 1.060 57.441 56.400 -0.031 0.000 0.800 77 E CB 0.098 29.785 29.700 -0.022 0.000 0.746 77 E HN 0.377 nan 8.360 nan 0.000 0.452 78 E N 0.801 120.961 120.200 -0.066 0.000 1.941 78 E HA 0.168 4.518 4.350 0.000 0.000 0.275 78 E C -0.758 175.752 176.600 -0.150 0.000 1.113 78 E CA -0.248 56.098 56.400 -0.090 0.000 0.878 78 E CB -0.056 29.596 29.700 -0.080 0.000 1.070 78 E HN 0.236 nan 8.360 nan 0.000 0.399 79 R N 1.944 122.345 120.500 -0.165 0.000 2.733 79 R HA 0.447 4.787 4.340 0.000 0.000 0.272 79 R C -0.855 175.332 176.300 -0.189 0.000 1.029 79 R CA -0.979 54.967 56.100 -0.256 0.000 0.888 79 R CB 0.688 30.869 30.300 -0.198 0.000 1.251 79 R HN 0.354 nan 8.270 nan 0.000 0.464 80 H N -0.277 118.716 119.070 -0.128 0.000 2.562 80 H HA 0.117 4.673 4.556 0.000 0.000 0.352 80 H C 1.148 176.370 175.328 -0.178 0.000 1.125 80 H CA -0.674 55.289 56.048 -0.142 0.000 1.379 80 H CB 1.731 31.468 29.762 -0.042 0.000 1.464 80 H HN 0.292 nan 8.280 nan 0.000 0.563 81 V N 2.472 122.279 119.914 -0.179 0.000 2.317 81 V HA -0.261 3.859 4.120 0.000 0.000 0.251 81 V C 2.275 178.359 176.094 -0.017 0.000 1.065 81 V CA 2.385 64.547 62.300 -0.229 0.000 1.049 81 V CB -0.729 30.739 31.823 -0.591 0.000 0.651 81 V HN 1.078 nan 8.190 nan 0.000 0.450 82 G N -0.643 108.184 108.800 0.045 0.000 2.956 82 G HA2 -0.058 3.902 3.960 0.000 0.000 0.207 82 G HA3 -0.058 3.902 3.960 0.000 0.000 0.207 82 G C 0.116 175.041 174.900 0.042 0.000 1.162 82 G CA -0.094 45.060 45.100 0.089 0.000 0.796 82 G HN 0.466 nan 8.290 nan 0.000 0.527 83 D N 0.881 121.311 120.400 0.050 0.000 2.402 83 D HA 0.190 4.830 4.640 0.000 0.000 0.235 83 D C 1.022 177.387 176.300 0.109 0.000 1.226 83 D CA 0.025 54.070 54.000 0.075 0.000 0.918 83 D CB 1.196 41.947 40.800 -0.081 0.000 1.043 83 D HN 0.136 nan 8.370 nan 0.000 0.506 84 L N 1.311 122.641 121.223 0.179 0.000 2.818 84 L HA 0.249 4.589 4.340 0.000 0.000 0.243 84 L C 1.563 178.587 176.870 0.257 0.000 1.185 84 L CA -0.304 54.646 54.840 0.182 0.000 0.988 84 L CB -0.185 41.949 42.059 0.124 0.000 1.292 84 L HN 0.536 nan 8.230 nan 0.000 0.519 85 G N 1.064 110.014 108.800 0.251 0.000 2.514 85 G HA2 -0.262 3.698 3.960 0.000 0.000 0.265 85 G HA3 -0.262 3.698 3.960 0.000 0.000 0.265 85 G C -0.178 174.853 174.900 0.218 0.000 1.150 85 G CA -0.339 44.890 45.100 0.216 0.000 0.959 85 G HN 0.307 nan 8.290 nan 0.000 0.556 86 N N 0.163 118.957 118.700 0.157 0.000 2.272 86 N HA 0.615 5.355 4.740 0.000 0.000 0.305 86 N C 0.051 175.578 175.510 0.029 0.000 1.103 86 N CA 0.267 53.382 53.050 0.107 0.000 0.791 86 N CB 2.312 40.840 38.487 0.068 0.000 1.356 86 N HN 1.256 nan 8.380 nan 0.000 0.486 87 V N -1.210 118.675 119.914 -0.048 0.000 2.850 87 V HA 0.731 4.851 4.120 0.000 0.000 0.315 87 V C 0.051 176.126 176.094 -0.032 0.000 1.064 87 V CA -0.355 61.854 62.300 -0.151 0.000 0.979 87 V CB 1.684 33.260 31.823 -0.411 0.000 1.039 87 V HN 0.548 nan 8.190 nan 0.000 0.452 88 T N 2.922 117.455 114.554 -0.035 0.000 2.815 88 T HA 0.750 5.100 4.350 0.000 0.000 0.289 88 T C -0.033 174.678 174.700 0.019 0.000 1.000 88 T CA 0.129 62.235 62.100 0.010 0.000 0.958 88 T CB 1.099 69.964 68.868 -0.005 0.000 0.944 88 T HN 1.320 nan 8.240 nan 0.000 0.442 89 A N 3.573 126.439 122.820 0.077 0.000 2.309 89 A HA 0.624 4.944 4.320 0.000 0.000 0.298 89 A C 0.409 178.014 177.584 0.035 0.000 1.165 89 A CA -0.830 51.238 52.037 0.051 0.000 0.821 89 A CB 0.256 19.310 19.000 0.090 0.000 1.102 89 A HN 0.860 nan 8.150 nan 0.000 0.500 90 D N 1.498 121.906 120.400 0.013 0.000 2.440 90 D HA 0.181 4.821 4.640 0.000 0.000 0.269 90 D C 0.889 177.197 176.300 0.013 0.000 1.249 90 D CA -0.184 53.822 54.000 0.010 0.000 1.055 90 D CB 0.260 41.061 40.800 0.001 0.000 1.104 90 D HN 0.394 nan 8.370 nan 0.000 0.561 91 K N -1.163 119.242 120.400 0.009 0.000 2.280 91 K HA -0.059 4.261 4.320 0.000 0.000 0.202 91 K C 0.490 177.095 176.600 0.008 0.000 1.047 91 K CA 1.266 57.559 56.287 0.010 0.000 0.942 91 K CB -0.239 32.265 32.500 0.006 0.000 0.739 91 K HN 0.208 nan 8.250 nan 0.000 0.457 92 D N 0.276 120.678 120.400 0.004 0.000 2.328 92 D HA 0.120 4.760 4.640 0.000 0.000 0.221 92 D C 0.740 177.039 176.300 -0.002 0.000 1.072 92 D CA 0.792 54.792 54.000 0.000 0.000 0.850 92 D CB 0.462 41.260 40.800 -0.003 0.000 0.922 92 D HN 0.457 nan 8.370 nan 0.000 0.516 93 G N 0.409 109.210 108.800 0.002 0.000 2.136 93 G HA2 -0.259 3.701 3.960 0.000 0.000 0.242 93 G HA3 -0.259 3.701 3.960 0.000 0.000 0.242 93 G C 0.195 175.080 174.900 -0.024 0.000 0.989 93 G CA 0.149 45.246 45.100 -0.004 0.000 0.682 93 G HN 0.277 nan 8.290 nan 0.000 0.522 94 V N 0.392 120.295 119.914 -0.019 0.000 2.398 94 V HA 0.800 4.920 4.120 0.000 0.000 0.286 94 V C 0.522 176.596 176.094 -0.034 0.000 1.026 94 V CA -0.228 62.053 62.300 -0.031 0.000 0.868 94 V CB 1.694 33.504 31.823 -0.023 0.000 0.982 94 V HN 1.181 nan 8.190 nan 0.000 0.443 95 A N 3.601 126.386 122.820 -0.059 0.000 2.267 95 A HA 0.615 4.935 4.320 0.000 0.000 0.315 95 A C -0.486 177.048 177.584 -0.084 0.000 1.297 95 A CA -0.615 51.378 52.037 -0.073 0.000 0.865 95 A CB 0.303 19.237 19.000 -0.110 0.000 1.165 95 A HN 0.754 nan 8.150 nan 0.000 0.513 96 D N 1.848 122.213 120.400 -0.058 0.000 2.225 96 D HA 0.420 5.060 4.640 0.000 0.000 0.248 96 D C -0.468 175.797 176.300 -0.057 0.000 1.096 96 D CA 0.270 54.245 54.000 -0.041 0.000 0.863 96 D CB 1.932 42.724 40.800 -0.013 0.000 1.156 96 D HN 0.203 nan 8.370 nan 0.000 0.450 97 V N 1.574 121.457 119.914 -0.051 0.000 2.495 97 V HA 0.447 4.567 4.120 0.000 0.000 0.298 97 V C 0.172 176.300 176.094 0.056 0.000 1.031 97 V CA -0.533 61.731 62.300 -0.060 0.000 0.871 97 V CB 1.805 33.536 31.823 -0.154 0.000 0.988 97 V HN 0.492 nan 8.190 nan 0.000 0.432 98 S N 5.365 121.101 115.700 0.061 0.000 2.381 98 S HA 0.608 5.078 4.470 0.000 0.000 0.193 98 S C -0.871 173.781 174.600 0.087 0.000 1.287 98 S CA -0.319 57.947 58.200 0.109 0.000 1.199 98 S CB 0.051 63.286 63.200 0.059 0.000 1.214 98 S HN 0.575 nan 8.310 nan 0.000 0.444 99 I N 2.346 122.990 120.570 0.122 0.000 2.750 99 I HA 0.556 4.726 4.170 0.000 0.000 0.308 99 I C -0.042 176.151 176.117 0.126 0.000 1.016 99 I CA -0.761 60.610 61.300 0.119 0.000 1.098 99 I CB 2.162 40.258 38.000 0.161 0.000 1.279 99 I HN 0.462 nan 8.210 nan 0.000 0.454 100 E N 2.919 123.183 120.200 0.107 0.000 2.256 100 E HA 0.411 4.761 4.350 0.000 0.000 0.268 100 E C -1.871 174.795 176.600 0.109 0.000 0.877 100 E CA -0.548 55.917 56.400 0.109 0.000 0.757 100 E CB 2.179 31.925 29.700 0.077 0.000 1.183 100 E HN 0.542 nan 8.360 nan 0.000 0.418 101 D N 1.310 121.785 120.400 0.125 0.000 2.934 101 D HA 0.322 4.962 4.640 0.000 0.000 0.230 101 D C -0.735 175.634 176.300 0.114 0.000 1.204 101 D CA -0.402 53.668 54.000 0.117 0.000 0.873 101 D CB 1.928 42.810 40.800 0.136 0.000 1.645 101 D HN 0.219 nan 8.370 nan 0.000 0.502 102 S N 1.296 117.053 115.700 0.096 0.000 2.578 102 S HA 0.119 4.589 4.470 0.000 0.000 0.231 102 S C 1.147 175.812 174.600 0.110 0.000 0.994 102 S CA -0.252 58.003 58.200 0.091 0.000 0.956 102 S CB 0.613 63.852 63.200 0.066 0.000 0.870 102 S HN 0.399 nan 8.310 nan 0.000 0.494 103 V N 2.052 122.042 119.914 0.127 0.000 2.672 103 V HA 0.215 4.335 4.120 0.000 0.000 0.242 103 V C 1.086 177.328 176.094 0.246 0.000 1.059 103 V CA 0.422 62.829 62.300 0.179 0.000 1.081 103 V CB -0.295 31.589 31.823 0.101 0.000 0.752 103 V HN 0.552 nan 8.190 nan 0.000 0.472 104 I N -1.143 119.533 120.570 0.176 0.000 3.060 104 I HA 0.468 4.638 4.170 0.000 0.000 0.285 104 I C 0.162 176.390 176.117 0.185 0.000 1.190 104 I CA 0.508 61.922 61.300 0.190 0.000 1.363 104 I CB 0.767 38.861 38.000 0.157 0.000 1.396 104 I HN 0.136 nan 8.210 nan 0.000 0.607 105 S N 2.253 118.052 115.700 0.165 0.000 2.596 105 S HA 0.563 5.033 4.470 0.000 0.000 0.270 105 S C -0.183 174.446 174.600 0.050 0.000 1.155 105 S CA -0.884 57.384 58.200 0.113 0.000 0.827 105 S CB 1.620 64.888 63.200 0.114 0.000 1.130 105 S HN 0.694 nan 8.310 nan 0.000 0.467 106 L N 1.761 123.003 121.223 0.031 0.000 2.769 106 L HA 0.449 4.789 4.340 0.000 0.000 0.240 106 L C -0.051 176.817 176.870 -0.002 0.000 1.163 106 L CA 0.030 54.862 54.840 -0.013 0.000 0.962 106 L CB 0.528 42.584 42.059 -0.005 0.000 1.258 106 L HN 0.376 nan 8.230 nan 0.000 0.513 107 S N -1.080 114.631 115.700 0.019 0.000 2.596 107 S HA 0.799 5.269 4.470 0.000 0.000 0.270 107 S C 0.001 174.619 174.600 0.031 0.000 1.155 107 S CA -0.028 58.182 58.200 0.017 0.000 0.827 107 S CB 2.289 65.498 63.200 0.015 0.000 1.130 107 S HN 0.431 nan 8.310 nan 0.000 0.467 108 G N 1.728 110.545 108.800 0.028 0.000 2.632 108 G HA2 -0.179 3.781 3.960 0.000 0.000 0.224 108 G HA3 -0.179 3.781 3.960 0.000 0.000 0.224 108 G C -0.308 174.638 174.900 0.077 0.000 1.341 108 G CA 0.426 45.545 45.100 0.031 0.000 0.880 108 G HN 0.664 nan 8.290 nan 0.000 0.566 109 D N -0.425 120.024 120.400 0.082 0.000 2.269 109 D HA 0.090 4.730 4.640 0.000 0.000 0.208 109 D C 1.738 178.267 176.300 0.382 0.000 0.963 109 D CA 1.288 55.395 54.000 0.179 0.000 0.864 109 D CB -0.120 40.763 40.800 0.138 0.000 0.936 109 D HN 0.595 nan 8.370 nan 0.000 0.505 110 H N -1.066 118.083 119.070 0.131 0.000 2.517 110 H HA 0.207 4.763 4.556 0.000 0.000 0.282 110 H C 0.226 175.714 175.328 0.266 0.000 1.023 110 H CA -0.799 55.380 56.048 0.217 0.000 1.169 110 H CB 0.249 30.077 29.762 0.110 0.000 1.454 110 H HN 0.068 nan 8.280 nan 0.000 0.556 111 C N 2.449 121.901 119.300 0.253 0.000 2.590 111 C HA -0.031 4.429 4.460 0.000 0.000 0.411 111 C C 2.041 176.965 174.990 -0.109 0.000 1.420 111 C CA 0.023 59.079 59.018 0.063 0.000 1.643 111 C CB -1.311 26.439 27.740 0.015 0.000 2.528 111 C HN 0.668 nan 8.230 nan 0.000 0.606 112 I N 5.045 125.500 120.570 -0.191 0.000 4.018 112 I HA 0.347 4.517 4.170 0.000 0.000 0.337 112 I C 0.320 176.221 176.117 -0.360 0.000 1.327 112 I CA -0.214 60.863 61.300 -0.372 0.000 1.100 112 I CB -0.362 37.451 38.000 -0.312 0.000 1.025 112 I HN 0.348 nan 8.210 nan 0.000 0.396 113 I N 3.645 124.052 120.570 -0.271 0.000 2.618 113 I HA 0.143 4.313 4.170 0.000 0.000 0.284 113 I C 1.547 177.549 176.117 -0.191 0.000 1.146 113 I CA 1.372 62.537 61.300 -0.225 0.000 1.425 113 I CB 0.109 38.018 38.000 -0.151 0.000 1.383 113 I HN 0.606 nan 8.210 nan 0.000 0.562 114 G N 6.096 114.799 108.800 -0.162 0.000 2.179 114 G HA2 -0.257 3.703 3.960 0.000 0.000 0.260 114 G HA3 -0.257 3.703 3.960 0.000 0.000 0.260 114 G C 0.625 175.447 174.900 -0.130 0.000 0.977 114 G CA -0.073 44.956 45.100 -0.117 0.000 0.641 114 G HN 0.604 nan 8.290 nan 0.000 0.533 115 R N -0.620 119.759 120.500 -0.202 0.000 2.730 115 R HA 0.704 5.044 4.340 0.000 0.000 0.228 115 R C -0.437 175.785 176.300 -0.131 0.000 1.312 115 R CA -0.244 55.732 56.100 -0.206 0.000 1.093 115 R CB 0.555 30.618 30.300 -0.395 0.000 1.583 115 R HN 0.118 nan 8.270 nan 0.000 0.535 116 T N 1.490 115.994 114.554 -0.083 0.000 2.807 116 T HA 0.312 4.662 4.350 0.000 0.000 0.279 116 T C -1.010 173.677 174.700 -0.022 0.000 0.993 116 T CA -0.606 61.470 62.100 -0.040 0.000 0.970 116 T CB 1.222 70.084 68.868 -0.011 0.000 0.950 116 T HN 0.153 nan 8.240 nan 0.000 0.441 117 L N 5.161 126.366 121.223 -0.031 0.000 2.292 117 L HA 0.715 5.055 4.340 0.000 0.000 0.284 117 L C -0.967 175.877 176.870 -0.043 0.000 1.065 117 L CA -0.096 54.722 54.840 -0.037 0.000 0.806 117 L CB 0.822 42.885 42.059 0.007 0.000 1.175 117 L HN 0.429 nan 8.230 nan 0.000 0.431 118 V N 5.453 125.337 119.914 -0.049 0.000 2.709 118 V HA 0.537 4.657 4.120 0.000 0.000 0.308 118 V C -0.718 175.362 176.094 -0.024 0.000 1.062 118 V CA -0.797 61.435 62.300 -0.113 0.000 0.901 118 V CB 1.970 33.597 31.823 -0.327 0.000 1.003 118 V HN 0.561 nan 8.190 nan 0.000 0.425 119 V N 4.292 124.183 119.914 -0.038 0.000 2.555 119 V HA 0.612 4.732 4.120 0.000 0.000 0.302 119 V C -0.550 175.498 176.094 -0.076 0.000 1.038 119 V CA -0.198 62.144 62.300 0.070 0.000 0.887 119 V CB 1.540 33.419 31.823 0.092 0.000 0.991 119 V HN 0.926 nan 8.190 nan 0.000 0.434 120 H N 3.365 122.504 119.070 0.113 0.000 2.615 120 H HA 0.337 4.893 4.556 0.000 0.000 0.346 120 H C 0.631 176.096 175.328 0.227 0.000 1.200 120 H CA -0.009 56.126 56.048 0.144 0.000 1.264 120 H CB 2.069 31.932 29.762 0.169 0.000 1.699 120 H HN 0.841 nan 8.280 nan 0.000 0.567 121 E N 1.054 121.457 120.200 0.339 0.000 2.077 121 E HA -0.092 4.258 4.350 0.000 0.000 0.193 121 E C -0.332 176.431 176.600 0.272 0.000 0.989 121 E CA 1.184 57.753 56.400 0.281 0.000 0.800 121 E CB 0.377 30.186 29.700 0.182 0.000 0.746 121 E HN 0.412 nan 8.360 nan 0.000 0.452 122 K N -0.659 119.851 120.400 0.184 0.000 2.346 122 K HA 0.564 4.884 4.320 0.000 0.000 0.238 122 K C -0.853 175.752 176.600 0.009 0.000 1.039 122 K CA -0.631 55.678 56.287 0.037 0.000 0.861 122 K CB 1.689 34.215 32.500 0.043 0.000 1.278 122 K HN 0.033 nan 8.250 nan 0.000 0.460 123 A N 1.061 123.852 122.820 -0.047 0.000 2.407 123 A HA 0.040 4.360 4.320 0.000 0.000 0.248 123 A C -0.309 177.302 177.584 0.045 0.000 1.082 123 A CA -0.001 52.027 52.037 -0.016 0.000 0.785 123 A CB 0.101 19.081 19.000 -0.032 0.000 1.020 123 A HN 0.669 nan 8.150 nan 0.000 0.489 124 D N 1.146 121.603 120.400 0.096 0.000 2.317 124 D HA 0.121 4.761 4.640 0.000 0.000 0.252 124 D C 0.196 176.579 176.300 0.138 0.000 1.174 124 D CA -0.185 53.916 54.000 0.168 0.000 0.866 124 D CB 1.001 41.985 40.800 0.307 0.000 1.127 124 D HN 0.529 nan 8.370 nan 0.000 0.467 125 D N 4.061 124.532 120.400 0.118 0.000 2.336 125 D HA -0.071 4.569 4.640 0.000 0.000 0.229 125 D C 1.234 177.598 176.300 0.106 0.000 1.061 125 D CA -0.096 53.956 54.000 0.087 0.000 0.875 125 D CB -0.523 40.309 40.800 0.053 0.000 0.904 125 D HN 0.570 nan 8.370 nan 0.000 0.525 126 L N -1.570 119.755 121.223 0.170 0.000 4.429 126 L HA -0.246 4.094 4.340 0.000 0.000 0.422 126 L C 1.330 178.227 176.870 0.045 0.000 1.149 126 L CA 0.279 55.172 54.840 0.088 0.000 0.972 126 L CB -2.131 39.949 42.059 0.035 0.000 2.059 126 L HN 0.448 nan 8.230 nan 0.000 0.870 127 G N -0.924 107.986 108.800 0.183 0.000 2.143 127 G HA2 -0.272 3.688 3.960 0.000 0.000 0.249 127 G HA3 -0.272 3.688 3.960 0.000 0.000 0.249 127 G C 0.501 175.428 174.900 0.045 0.000 0.981 127 G CA 0.495 45.676 45.100 0.136 0.000 0.665 127 G HN 0.289 nan 8.290 nan 0.000 0.528 128 K N 0.273 120.696 120.400 0.040 0.000 2.537 128 K HA 0.351 4.671 4.320 0.000 0.000 0.206 128 K C 1.803 178.413 176.600 0.017 0.000 1.041 128 K CA 0.358 56.655 56.287 0.017 0.000 1.090 128 K CB 0.675 33.181 32.500 0.009 0.000 0.833 128 K HN 0.361 nan 8.250 nan 0.000 0.493 129 G N 0.476 109.290 108.800 0.022 0.000 2.813 129 G HA2 0.094 4.054 3.960 0.000 0.000 0.209 129 G HA3 0.094 4.054 3.960 0.000 0.000 0.209 129 G C 0.925 175.829 174.900 0.007 0.000 1.150 129 G CA 0.364 45.473 45.100 0.014 0.000 0.785 129 G HN 0.372 nan 8.290 nan 0.000 0.535 130 G N -0.038 108.766 108.800 0.006 0.000 2.182 130 G HA2 -0.202 3.758 3.960 0.000 0.000 0.248 130 G HA3 -0.202 3.758 3.960 0.000 0.000 0.248 130 G C -0.068 174.832 174.900 0.000 0.000 1.042 130 G CA 0.407 45.508 45.100 0.002 0.000 0.775 130 G HN 1.167 nan 8.290 nan 0.000 0.501 131 N N -1.949 116.751 118.700 -0.001 0.000 2.732 131 N HA 0.497 5.237 4.740 0.000 0.000 0.259 131 N C 0.562 176.067 175.510 -0.007 0.000 1.402 131 N CA -0.305 52.743 53.050 -0.004 0.000 0.829 131 N CB 0.718 39.202 38.487 -0.004 0.000 1.495 131 N HN 0.056 nan 8.380 nan 0.000 0.511 132 E N -0.299 119.896 120.200 -0.009 0.000 2.077 132 E HA -0.292 4.058 4.350 0.000 0.000 0.193 132 E C 0.898 177.485 176.600 -0.022 0.000 0.989 132 E CA 1.371 57.764 56.400 -0.012 0.000 0.800 132 E CB 0.077 29.770 29.700 -0.011 0.000 0.746 132 E HN 0.663 nan 8.360 nan 0.000 0.452 133 E N 0.480 120.664 120.200 -0.027 0.000 2.110 133 E HA -0.166 4.184 4.350 0.000 0.000 0.193 133 E C 1.960 178.521 176.600 -0.064 0.000 0.988 133 E CA 1.377 57.749 56.400 -0.046 0.000 0.804 133 E CB -0.454 29.223 29.700 -0.037 0.000 0.745 133 E HN 0.176 nan 8.360 nan 0.000 0.458 134 S N -0.918 114.761 115.700 -0.035 0.000 2.370 134 S HA -0.183 4.287 4.470 0.000 0.000 0.226 134 S C 1.967 176.568 174.600 0.001 0.000 1.033 134 S CA 2.147 60.336 58.200 -0.018 0.000 1.011 134 S CB -0.780 62.428 63.200 0.012 0.000 0.852 134 S HN 0.600 nan 8.310 nan 0.000 0.457 135 T N -1.565 112.990 114.554 0.002 0.000 3.160 135 T HA 0.192 4.542 4.350 0.000 0.000 0.257 135 T C 1.395 176.116 174.700 0.035 0.000 1.147 135 T CA 0.409 62.523 62.100 0.025 0.000 1.064 135 T CB -0.082 68.789 68.868 0.005 0.000 0.949 135 T HN 0.439 nan 8.240 nan 0.000 0.526 136 K N 0.852 121.227 120.400 -0.041 0.000 2.286 136 K HA 0.118 4.438 4.320 0.000 0.000 0.203 136 K C 2.098 178.499 176.600 -0.331 0.000 1.078 136 K CA 1.219 57.458 56.287 -0.081 0.000 0.957 136 K CB 0.351 32.780 32.500 -0.119 0.000 1.018 136 K HN 0.487 nan 8.250 nan 0.000 0.484 137 T N -3.456 110.812 114.554 -0.477 0.000 3.016 137 T HA 0.244 4.594 4.350 0.000 0.000 0.271 137 T C 1.224 175.472 174.700 -0.753 0.000 0.968 137 T CA 0.449 62.120 62.100 -0.714 0.000 0.891 137 T CB 1.039 69.688 68.868 -0.365 0.000 1.149 137 T HN 0.323 nan 8.240 nan 0.000 0.524 138 G N 2.618 111.042 108.800 -0.628 0.000 2.162 138 G HA2 -0.332 3.628 3.960 0.000 0.000 0.260 138 G HA3 -0.332 3.628 3.960 0.000 0.000 0.260 138 G C 0.385 175.238 174.900 -0.078 0.000 0.976 138 G CA 0.074 45.033 45.100 -0.234 0.000 0.655 138 G HN 0.640 nan 8.290 nan 0.000 0.533 139 N N -1.939 116.696 118.700 -0.108 0.000 2.735 139 N HA -0.258 4.482 4.740 0.000 0.000 0.248 139 N C 1.351 176.845 175.510 -0.026 0.000 1.083 139 N CA 1.470 54.492 53.050 -0.048 0.000 0.703 139 N CB -1.326 37.151 38.487 -0.017 0.000 1.005 139 N HN 1.567 nan 8.380 nan 0.000 0.550 140 A N -0.252 122.528 122.820 -0.066 0.000 2.238 140 A HA 0.438 4.758 4.320 0.000 0.000 0.208 140 A C 1.586 179.195 177.584 0.041 0.000 1.177 140 A CA 1.567 53.574 52.037 -0.050 0.000 0.804 140 A CB -0.141 18.738 19.000 -0.202 0.000 0.823 140 A HN 1.149 nan 8.150 nan 0.000 0.482 141 G N -0.221 108.614 108.800 0.059 0.000 2.562 141 G HA2 -0.142 3.818 3.960 0.000 0.000 0.250 141 G HA3 -0.142 3.818 3.960 0.000 0.000 0.250 141 G C 0.454 175.523 174.900 0.282 0.000 1.269 141 G CA 0.433 45.615 45.100 0.137 0.000 0.919 141 G HN 1.783 nan 8.290 nan 0.000 0.574 142 S N -0.183 115.649 115.700 0.220 0.000 2.589 142 S HA 0.531 5.001 4.470 0.000 0.000 0.265 142 S C 0.467 175.176 174.600 0.183 0.000 1.342 142 S CA 0.527 58.839 58.200 0.187 0.000 1.005 142 S CB 0.837 64.098 63.200 0.100 0.000 0.909 142 S HN 0.829 nan 8.310 nan 0.000 0.555 143 R N 1.490 122.003 120.500 0.021 0.000 2.215 143 R HA 0.379 4.719 4.340 0.000 0.000 0.336 143 R C 0.451 176.689 176.300 -0.104 0.000 0.996 143 R CA -0.373 55.619 56.100 -0.181 0.000 0.847 143 R CB 0.595 30.763 30.300 -0.221 0.000 1.127 143 R HN 0.641 nan 8.270 nan 0.000 0.465 144 L N 1.313 122.476 121.223 -0.100 0.000 2.162 144 L HA 0.238 4.578 4.340 0.000 0.000 0.205 144 L C 0.819 177.646 176.870 -0.071 0.000 1.086 144 L CA 0.542 55.345 54.840 -0.061 0.000 0.778 144 L CB 0.059 42.085 42.059 -0.056 0.000 0.928 144 L HN 0.619 nan 8.230 nan 0.000 0.446 145 A N -0.941 121.824 122.820 -0.091 0.000 2.604 145 A HA 0.621 4.941 4.320 0.000 0.000 0.295 145 A C -1.108 176.429 177.584 -0.080 0.000 1.067 145 A CA -0.566 51.428 52.037 -0.071 0.000 0.683 145 A CB 1.257 20.224 19.000 -0.054 0.000 1.281 145 A HN 0.246 nan 8.150 nan 0.000 0.407 146 c N -0.887 117.676 118.600 -0.062 0.000 3.320 146 c HA 1.066 5.636 4.570 0.000 0.000 0.335 146 c C 0.105 174.175 174.090 -0.034 0.000 1.430 146 c CA -0.075 56.217 56.329 -0.061 0.000 1.271 146 c CB 1.217 43.666 42.510 -0.101 0.000 1.609 146 c HN 2.500 nan 8.230 nan 0.000 0.457 147 G N -0.283 108.502 108.800 -0.025 0.000 2.601 147 G HA2 0.614 4.574 3.960 0.000 0.000 0.291 147 G HA3 0.614 4.574 3.960 0.000 0.000 0.291 147 G C -1.706 173.183 174.900 -0.019 0.000 1.456 147 G CA -0.465 44.626 45.100 -0.016 0.000 0.804 147 G HN 1.289 nan 8.290 nan 0.000 0.499 148 V N 1.262 121.163 119.914 -0.023 0.000 2.583 148 V HA 0.306 4.426 4.120 0.000 0.000 0.287 148 V C 0.612 176.677 176.094 -0.047 0.000 1.051 148 V CA -0.355 61.923 62.300 -0.038 0.000 1.010 148 V CB 1.267 33.071 31.823 -0.033 0.000 0.988 148 V HN 0.539 nan 8.190 nan 0.000 0.478 149 I N 4.274 124.789 120.570 -0.092 0.000 2.452 149 I HA 0.430 4.600 4.170 0.000 0.000 0.287 149 I C 0.941 176.984 176.117 -0.124 0.000 1.079 149 I CA 0.566 61.784 61.300 -0.137 0.000 1.387 149 I CB 0.700 38.518 38.000 -0.302 0.000 1.404 149 I HN 0.752 nan 8.210 nan 0.000 0.522 150 G N 6.531 115.285 108.800 -0.078 0.000 2.498 150 G HA2 0.660 4.620 3.960 0.000 0.000 0.312 150 G HA3 0.660 4.620 3.960 0.000 0.000 0.312 150 G C -0.522 174.349 174.900 -0.049 0.000 1.230 150 G CA -0.809 44.256 45.100 -0.058 0.000 0.968 150 G HN 0.469 nan 8.290 nan 0.000 0.481 151 I N 1.141 121.687 120.570 -0.040 0.000 2.618 151 I HA 0.326 4.496 4.170 0.000 0.000 0.284 151 I C 0.912 177.027 176.117 -0.004 0.000 1.146 151 I CA 0.195 61.481 61.300 -0.023 0.000 1.425 151 I CB 1.076 39.065 38.000 -0.019 0.000 1.383 151 I HN 0.504 nan 8.210 nan 0.000 0.562 152 A N 6.196 129.023 122.820 0.011 0.000 2.354 152 A HA 0.498 4.818 4.320 0.000 0.000 0.321 152 A C -0.365 177.237 177.584 0.030 0.000 1.125 152 A CA -0.589 51.461 52.037 0.021 0.000 0.799 152 A CB 1.419 20.437 19.000 0.030 0.000 1.293 152 A HN 0.726 nan 8.150 nan 0.000 0.452 153 Q N 0.000 119.818 119.800 0.030 0.000 2.315 153 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 153 Q CA 0.000 55.823 55.803 0.034 0.000 1.022 153 Q CB 0.000 28.755 28.738 0.029 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481