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 1xju_1_A DATA FIRST_RESID 29 DATA SEQUENCE RTNQAGLELI GNAEGcRRDP YMcPAGVWTD GIGNXXGVTP GVRKTDQQIA DATA SEQUENCE ADWEKNILIA ERcINQHFRG KDMPDNAFSA MTSAAFNMGc NSLRTYYSKA DATA SEQUENCE RGMRVETSIH KWAQKGEWVN McNHLPDFVN SNGVPLRGLK IRREKERQLc DATA SEQUENCE LTGLVNEH 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 29 R HA 0.000 nan 4.340 nan 0.000 0.208 29 R C 0.000 176.358 176.300 0.096 0.000 0.893 29 R CA 0.000 56.090 56.100 -0.017 0.000 0.921 29 R CB 0.000 30.138 30.300 -0.270 0.000 0.687 30 T N 3.465 118.151 114.554 0.220 0.000 2.891 30 T HA -0.035 4.307 4.350 -0.013 0.000 0.296 30 T C 0.113 174.860 174.700 0.079 0.000 1.025 30 T CA 0.624 62.829 62.100 0.175 0.000 1.149 30 T CB 0.262 69.174 68.868 0.073 0.000 1.007 30 T HN 0.396 nan 8.240 nan 0.000 0.528 31 N N 3.334 122.073 118.700 0.065 0.000 2.364 31 N HA 0.099 4.831 4.740 -0.013 0.000 0.264 31 N C 1.117 176.637 175.510 0.017 0.000 1.263 31 N CA -0.593 52.476 53.050 0.031 0.000 0.959 31 N CB 0.425 38.927 38.487 0.025 0.000 1.204 31 N HN 0.328 nan 8.380 nan 0.000 0.550 32 Q N -0.462 119.344 119.800 0.010 0.000 2.096 32 Q HA -0.106 4.226 4.340 -0.013 0.000 0.204 32 Q C 1.869 177.871 176.000 0.004 0.000 0.982 32 Q CA 2.231 58.038 55.803 0.007 0.000 0.850 32 Q CB -0.911 27.829 28.738 0.005 0.000 0.901 32 Q HN 0.812 nan 8.270 nan 0.000 0.422 33 A N 0.818 123.641 122.820 0.004 0.000 1.902 33 A HA -0.072 4.241 4.320 -0.013 0.000 0.217 33 A C 2.381 179.963 177.584 -0.004 0.000 1.181 33 A CA 1.772 53.810 52.037 0.001 0.000 0.623 33 A CB -1.071 17.930 19.000 0.001 0.000 0.818 33 A HN 0.452 nan 8.150 nan 0.000 0.443 34 G N -0.182 108.613 108.800 -0.008 0.000 2.418 34 G HA2 -0.158 3.794 3.960 -0.013 0.000 0.217 34 G HA3 -0.158 3.794 3.960 -0.013 0.000 0.217 34 G C 1.521 176.401 174.900 -0.034 0.000 1.158 34 G CA 1.016 46.100 45.100 -0.027 0.000 0.771 34 G HN 0.437 nan 8.290 nan 0.000 0.545 35 L N 0.098 121.309 121.223 -0.019 0.000 2.201 35 L HA -0.028 4.305 4.340 -0.013 0.000 0.212 35 L C 2.815 179.686 176.870 0.003 0.000 1.105 35 L CA 0.920 55.752 54.840 -0.014 0.000 0.775 35 L CB -0.347 41.714 42.059 0.004 0.000 0.913 35 L HN 0.305 nan 8.230 nan 0.000 0.440 36 E N 0.241 120.444 120.200 0.005 0.000 2.110 36 E HA -0.202 4.140 4.350 -0.013 0.000 0.193 36 E C 2.324 178.938 176.600 0.024 0.000 0.988 36 E CA 1.027 57.436 56.400 0.014 0.000 0.804 36 E CB -0.081 29.626 29.700 0.011 0.000 0.745 36 E HN 0.489 nan 8.360 nan 0.000 0.458 37 L N 0.486 121.718 121.223 0.014 0.000 2.056 37 L HA -0.139 4.193 4.340 -0.013 0.000 0.207 37 L C 2.420 179.314 176.870 0.039 0.000 1.078 37 L CA 0.821 55.677 54.840 0.026 0.000 0.749 37 L CB -0.288 41.777 42.059 0.010 0.000 0.901 37 L HN 0.141 nan 8.230 nan 0.000 0.433 38 I N -0.649 119.911 120.570 -0.016 0.000 2.315 38 I HA -0.095 4.067 4.170 -0.013 0.000 0.248 38 I C 1.624 177.823 176.117 0.136 0.000 1.117 38 I CA 0.823 62.077 61.300 -0.077 0.000 1.404 38 I CB -0.699 37.096 38.000 -0.342 0.000 1.071 38 I HN 0.445 nan 8.210 nan 0.000 0.419 39 G N 1.592 110.470 108.800 0.130 0.000 2.562 39 G HA2 -0.307 3.645 3.960 -0.013 0.000 0.250 39 G HA3 -0.307 3.645 3.960 -0.013 0.000 0.250 39 G C -0.403 174.606 174.900 0.182 0.000 1.269 39 G CA 0.209 45.397 45.100 0.147 0.000 0.919 39 G HN 0.636 nan 8.290 nan 0.000 0.574 40 N N -1.582 117.059 118.700 -0.097 0.000 2.697 40 N HA 0.779 5.511 4.740 -0.013 0.000 0.272 40 N C 0.979 175.771 175.510 -1.198 0.000 1.381 40 N CA 0.626 53.243 53.050 -0.722 0.000 0.797 40 N CB 1.081 39.309 38.487 -0.433 0.000 1.523 40 N HN 1.493 nan 8.380 nan 0.000 0.518 41 A N -0.230 121.626 122.820 -1.607 0.000 1.930 41 A HA -0.106 4.206 4.320 -0.013 0.000 0.217 41 A C 1.438 178.776 177.584 -0.410 0.000 1.175 41 A CA 1.458 52.858 52.037 -1.061 0.000 0.627 41 A CB -0.854 17.772 19.000 -0.623 0.000 0.815 41 A HN 0.757 nan 8.150 nan 0.000 0.443 42 E N -0.020 119.980 120.200 -0.334 0.000 2.150 42 E HA -0.028 4.314 4.350 -0.013 0.000 0.193 42 E C 2.040 178.571 176.600 -0.116 0.000 0.985 42 E CA 1.031 57.328 56.400 -0.172 0.000 0.814 42 E CB -0.762 28.851 29.700 -0.145 0.000 0.752 42 E HN 0.538 nan 8.360 nan 0.000 0.466 43 G N 0.345 109.065 108.800 -0.133 0.000 2.422 43 G HA2 -0.313 3.639 3.960 -0.013 0.000 0.218 43 G HA3 -0.313 3.639 3.960 -0.013 0.000 0.218 43 G C 1.858 176.783 174.900 0.042 0.000 1.146 43 G CA 0.926 46.009 45.100 -0.029 0.000 0.769 43 G HN 0.490 nan 8.290 nan 0.000 0.547 44 c N 0.624 119.263 118.600 0.066 0.000 2.425 44 c HA 0.074 4.636 4.570 -0.013 0.000 0.277 44 c C 2.882 177.002 174.090 0.050 0.000 1.280 44 c CA 1.069 57.486 56.329 0.146 0.000 1.744 44 c CB -0.911 41.791 42.510 0.320 0.000 1.989 44 c HN 0.452 nan 8.230 nan 0.000 0.491 45 R N 0.536 121.041 120.500 0.007 0.000 2.092 45 R HA -0.108 4.224 4.340 -0.013 0.000 0.231 45 R C 2.551 178.847 176.300 -0.007 0.000 1.119 45 R CA 1.924 58.018 56.100 -0.010 0.000 0.970 45 R CB -0.402 29.882 30.300 -0.026 0.000 0.864 45 R HN 0.760 nan 8.270 nan 0.000 0.440 46 R N -0.158 120.343 120.500 0.001 0.000 2.140 46 R HA 0.034 4.367 4.340 -0.013 0.000 0.213 46 R C 0.016 176.334 176.300 0.029 0.000 1.059 46 R CA 0.903 57.008 56.100 0.008 0.000 1.000 46 R CB 0.204 30.506 30.300 0.004 0.000 0.910 46 R HN -0.110 nan 8.270 nan 0.000 0.455 47 D N 1.117 121.550 120.400 0.054 0.000 2.421 47 D HA 0.207 4.839 4.640 -0.013 0.000 0.254 47 D C -2.012 174.350 176.300 0.104 0.000 1.238 47 D CA -2.785 51.278 54.000 0.105 0.000 0.919 47 D CB 2.111 42.991 40.800 0.133 0.000 1.152 47 D HN -0.083 nan 8.370 nan 0.000 0.552 48 P HA -0.082 nan 4.420 nan 0.000 0.237 48 P C 0.909 178.015 177.300 -0.323 0.000 1.178 48 P CA 0.333 63.322 63.100 -0.186 0.000 0.766 48 P CB 0.088 31.597 31.700 -0.318 0.000 0.876 49 Y N -0.388 119.892 120.300 -0.033 0.000 2.483 49 Y HA -0.050 4.491 4.550 -0.014 0.000 0.291 49 Y C 2.415 178.549 175.900 0.390 0.000 1.143 49 Y CA 0.958 59.196 58.100 0.230 0.000 1.289 49 Y CB -0.709 37.887 38.460 0.226 0.000 0.983 49 Y HN -0.107 nan 8.280 nan 0.000 0.556 50 M N -1.662 118.169 119.600 0.385 0.000 2.556 50 M HA 0.010 4.482 4.480 -0.013 0.000 0.245 50 M C 0.439 177.067 176.300 0.547 0.000 1.128 50 M CA -0.025 55.536 55.300 0.434 0.000 1.069 50 M CB -1.206 31.604 32.600 0.351 0.000 1.469 50 M HN 0.059 nan 8.290 nan 0.000 0.494 51 c N 3.305 122.159 118.600 0.424 0.000 2.657 51 c HA 0.276 4.838 4.570 -0.013 0.000 0.404 51 c C -1.491 172.816 174.090 0.361 0.000 1.291 51 c CA -0.919 55.640 56.329 0.382 0.000 2.218 51 c CB 0.261 42.817 42.510 0.076 0.000 2.687 51 c HN 0.275 nan 8.230 nan 0.000 0.634 52 P HA 0.102 nan 4.420 nan 0.000 0.269 52 P C 0.246 177.464 177.300 -0.136 0.000 1.215 52 P CA 0.357 63.075 63.100 -0.637 0.000 0.780 52 P CB 0.517 31.666 31.700 -0.918 0.000 0.898 53 A N 3.522 126.159 122.820 -0.304 0.000 1.927 53 A HA -0.181 4.131 4.320 -0.013 0.000 0.220 53 A C 2.349 179.930 177.584 -0.005 0.000 1.185 53 A CA 2.386 54.287 52.037 -0.227 0.000 0.639 53 A CB -1.987 16.835 19.000 -0.297 0.000 0.820 53 A HN 0.666 nan 8.150 nan 0.000 0.451 54 G N -0.818 107.946 108.800 -0.060 0.000 2.535 54 G HA2 0.028 3.980 3.960 -0.013 0.000 0.218 54 G HA3 0.028 3.980 3.960 -0.013 0.000 0.218 54 G C 1.192 176.122 174.900 0.050 0.000 1.122 54 G CA 1.359 46.450 45.100 -0.016 0.000 0.769 54 G HN 1.206 nan 8.290 nan 0.000 0.549 55 V N -4.652 115.329 119.914 0.112 0.000 3.542 55 V HA 0.366 4.478 4.120 -0.013 0.000 0.296 55 V C 0.494 176.633 176.094 0.074 0.000 1.364 55 V CA -0.946 61.396 62.300 0.070 0.000 1.118 55 V CB -0.683 31.152 31.823 0.019 0.000 0.972 55 V HN 0.255 nan 8.190 nan 0.000 0.430 56 W N 2.384 123.638 121.300 -0.077 0.000 1.496 56 W HA 0.532 5.183 4.660 -0.015 0.000 0.422 56 W C 1.255 177.741 176.519 -0.056 0.000 0.638 56 W CA 0.278 57.577 57.345 -0.076 0.000 2.105 56 W CB -0.490 28.918 29.460 -0.086 0.000 1.639 56 W HN 0.438 nan 8.180 nan 0.000 0.304 57 T N -4.349 110.264 114.554 0.098 0.000 3.144 57 T HA 0.092 4.434 4.350 -0.013 0.000 0.290 57 T C -0.061 174.651 174.700 0.020 0.000 0.966 57 T CA -0.425 61.710 62.100 0.058 0.000 0.907 57 T CB -0.001 68.891 68.868 0.041 0.000 1.152 57 T HN -0.238 nan 8.240 nan 0.000 0.532 58 D N 2.185 122.580 120.400 -0.008 0.000 2.371 58 D HA 0.473 5.105 4.640 -0.013 0.000 0.256 58 D C 1.480 177.774 176.300 -0.009 0.000 1.193 58 D CA 1.399 55.385 54.000 -0.023 0.000 0.881 58 D CB 0.587 41.354 40.800 -0.055 0.000 1.143 58 D HN 0.459 nan 8.370 nan 0.000 0.473 59 G N 2.437 111.234 108.800 -0.004 0.000 2.148 59 G HA2 -0.291 3.661 3.960 -0.013 0.000 0.254 59 G HA3 -0.291 3.661 3.960 -0.013 0.000 0.254 59 G C 0.855 175.760 174.900 0.007 0.000 0.981 59 G CA 0.479 45.579 45.100 -0.001 0.000 0.670 59 G HN 0.688 nan 8.290 nan 0.000 0.528 60 I N -1.014 119.564 120.570 0.013 0.000 3.861 60 I HA 0.513 4.675 4.170 -0.013 0.000 0.329 60 I C 1.185 177.308 176.117 0.011 0.000 1.321 60 I CA -0.091 61.220 61.300 0.018 0.000 1.126 60 I CB -0.167 37.851 38.000 0.030 0.000 1.018 60 I HN 0.190 nan 8.210 nan 0.000 0.407 61 G N 1.738 110.542 108.800 0.006 0.000 2.484 61 G HA2 0.190 4.142 3.960 -0.013 0.000 0.235 61 G HA3 0.190 4.142 3.960 -0.013 0.000 0.235 61 G C -0.737 174.163 174.900 0.001 0.000 1.282 61 G CA -0.178 44.924 45.100 0.002 0.000 0.857 61 G HN 0.609 nan 8.290 nan 0.000 0.571 66 V N 1.637 121.545 119.914 -0.010 0.000 2.901 66 V HA 0.470 4.582 4.120 -0.013 0.000 0.307 66 V C 1.072 177.163 176.094 -0.005 0.000 1.084 66 V CA 0.337 62.633 62.300 -0.007 0.000 1.184 66 V CB 0.047 31.866 31.823 -0.007 0.000 0.941 66 V HN 1.511 nan 8.190 nan 0.000 0.493 67 T N 2.661 117.212 114.554 -0.004 0.000 2.856 67 T HA 0.305 4.647 4.350 -0.013 0.000 0.329 67 T C -1.773 172.925 174.700 -0.002 0.000 1.094 67 T CA -0.561 61.537 62.100 -0.003 0.000 1.112 67 T CB -0.560 68.307 68.868 -0.003 0.000 1.009 67 T HN 0.892 nan 8.240 nan 0.000 0.550 68 P HA 0.516 nan 4.420 nan 0.000 0.272 68 P C 0.048 177.347 177.300 -0.001 0.000 1.223 68 P CA -0.299 62.800 63.100 -0.001 0.000 0.784 68 P CB 0.411 32.110 31.700 -0.002 0.000 0.923 69 G N -0.186 108.614 108.800 -0.001 0.000 2.619 69 G HA2 0.535 4.487 3.960 -0.013 0.000 0.296 69 G HA3 0.535 4.487 3.960 -0.013 0.000 0.296 69 G C -0.599 174.301 174.900 -0.000 0.000 1.334 69 G CA -0.815 44.285 45.100 -0.000 0.000 0.934 69 G HN 0.518 nan 8.290 nan 0.000 0.476 70 V N -0.531 119.383 119.914 0.000 0.000 2.843 70 V HA 0.484 4.596 4.120 -0.013 0.000 0.305 70 V C 0.909 177.003 176.094 -0.000 0.000 1.065 70 V CA -0.757 61.543 62.300 -0.000 0.000 1.116 70 V CB 0.466 32.289 31.823 0.000 0.000 0.968 70 V HN 1.029 nan 8.190 nan 0.000 0.487 71 R N 3.204 123.702 120.500 -0.002 0.000 2.649 71 R HA 0.405 4.737 4.340 -0.013 0.000 0.270 71 R C -0.273 176.028 176.300 0.002 0.000 1.105 71 R CA -0.756 55.343 56.100 -0.003 0.000 1.193 71 R CB 0.568 30.862 30.300 -0.010 0.000 1.120 71 R HN 0.771 nan 8.270 nan 0.000 0.561 72 K N 1.036 121.439 120.400 0.005 0.000 2.237 72 K HA 0.094 4.406 4.320 -0.013 0.000 0.270 72 K C 0.083 176.690 176.600 0.013 0.000 1.015 72 K CA -0.143 56.152 56.287 0.013 0.000 0.949 72 K CB 1.119 33.633 32.500 0.023 0.000 0.976 72 K HN 0.759 nan 8.250 nan 0.000 0.472 73 T N -1.363 113.201 114.554 0.017 0.000 2.868 73 T HA 0.049 4.391 4.350 -0.013 0.000 0.292 73 T C 0.762 175.477 174.700 0.025 0.000 1.028 73 T CA -0.767 61.343 62.100 0.015 0.000 1.059 73 T CB 0.695 69.572 68.868 0.014 0.000 0.991 73 T HN 0.404 nan 8.240 nan 0.000 0.531 74 D N 0.982 121.393 120.400 0.018 0.000 2.149 74 D HA -0.117 4.515 4.640 -0.013 0.000 0.198 74 D C 2.081 178.399 176.300 0.030 0.000 0.990 74 D CA 1.403 55.416 54.000 0.022 0.000 0.839 74 D CB -0.141 40.661 40.800 0.003 0.000 0.948 74 D HN 0.595 nan 8.370 nan 0.000 0.460 75 Q N 0.378 120.192 119.800 0.024 0.000 2.167 75 Q HA -0.101 4.231 4.340 -0.013 0.000 0.202 75 Q C 2.060 178.088 176.000 0.046 0.000 0.970 75 Q CA 0.843 56.662 55.803 0.026 0.000 0.855 75 Q CB -0.252 28.496 28.738 0.017 0.000 0.911 75 Q HN 0.400 nan 8.270 nan 0.000 0.438 76 Q N 0.124 119.953 119.800 0.049 0.000 2.079 76 Q HA -0.125 4.207 4.340 -0.013 0.000 0.200 76 Q C 1.868 177.928 176.000 0.100 0.000 0.974 76 Q CA 1.039 56.879 55.803 0.062 0.000 0.840 76 Q CB -0.044 28.723 28.738 0.048 0.000 0.898 76 Q HN 0.428 nan 8.270 nan 0.000 0.430 77 I N 0.671 121.311 120.570 0.117 0.000 2.208 77 I HA -0.295 3.867 4.170 -0.013 0.000 0.245 77 I C 2.423 178.710 176.117 0.284 0.000 1.097 77 I CA 1.124 62.547 61.300 0.206 0.000 1.363 77 I CB -0.412 37.713 38.000 0.209 0.000 1.051 77 I HN 0.281 nan 8.210 nan 0.000 0.413 78 A N 0.582 123.501 122.820 0.165 0.000 1.898 78 A HA -0.112 4.200 4.320 -0.013 0.000 0.216 78 A C 2.523 180.205 177.584 0.162 0.000 1.181 78 A CA 1.702 53.811 52.037 0.120 0.000 0.620 78 A CB -0.777 18.230 19.000 0.013 0.000 0.819 78 A HN 0.430 nan 8.150 nan 0.000 0.442 79 A N -0.351 122.545 122.820 0.127 0.000 1.969 79 A HA -0.113 4.199 4.320 -0.013 0.000 0.218 79 A C 1.441 179.114 177.584 0.147 0.000 1.169 79 A CA 1.770 53.874 52.037 0.112 0.000 0.635 79 A CB -0.346 18.700 19.000 0.077 0.000 0.810 79 A HN 0.400 nan 8.150 nan 0.000 0.445 80 D N -1.966 118.540 120.400 0.177 0.000 2.349 80 D HA -0.017 4.615 4.640 -0.013 0.000 0.214 80 D C 1.253 177.692 176.300 0.232 0.000 1.063 80 D CA -0.310 53.787 54.000 0.162 0.000 0.847 80 D CB -0.257 40.608 40.800 0.107 0.000 0.933 80 D HN 0.674 nan 8.370 nan 0.000 0.513 81 W N 1.803 123.170 121.300 0.112 0.000 2.354 81 W HA -0.170 4.478 4.660 -0.019 0.000 0.315 81 W C 1.406 178.035 176.519 0.185 0.000 1.206 81 W CA 1.009 58.465 57.345 0.185 0.000 1.290 81 W CB 0.247 29.791 29.460 0.140 0.000 1.152 81 W HN -0.064 nan 8.180 nan 0.000 0.489 82 E N 0.438 120.836 120.200 0.329 0.000 2.110 82 E HA -0.238 4.104 4.350 -0.013 0.000 0.193 82 E C 1.967 178.632 176.600 0.110 0.000 0.988 82 E CA 1.372 57.884 56.400 0.187 0.000 0.804 82 E CB -0.641 29.160 29.700 0.168 0.000 0.745 82 E HN 0.384 nan 8.360 nan 0.000 0.458 83 K N 0.875 121.338 120.400 0.106 0.000 2.063 83 K HA -0.149 4.163 4.320 -0.013 0.000 0.208 83 K C 1.640 178.271 176.600 0.052 0.000 1.048 83 K CA 1.205 57.534 56.287 0.070 0.000 0.928 83 K CB 0.034 32.572 32.500 0.063 0.000 0.713 83 K HN -0.030 nan 8.250 nan 0.000 0.442 84 N N 1.043 119.772 118.700 0.049 0.000 2.270 84 N HA -0.080 4.652 4.740 -0.013 0.000 0.181 84 N C 1.913 177.495 175.510 0.121 0.000 1.016 84 N CA 1.011 54.068 53.050 0.012 0.000 0.870 84 N CB -0.111 38.296 38.487 -0.133 0.000 0.979 84 N HN 0.287 nan 8.380 nan 0.000 0.431 85 I N 0.532 121.172 120.570 0.117 0.000 2.226 85 I HA -0.246 3.916 4.170 -0.013 0.000 0.245 85 I C 2.196 178.343 176.117 0.051 0.000 1.100 85 I CA 0.647 61.975 61.300 0.046 0.000 1.374 85 I CB -0.158 37.793 38.000 -0.083 0.000 1.057 85 I HN 0.058 nan 8.210 nan 0.000 0.413 86 L N 1.006 122.262 121.223 0.054 0.000 2.046 86 L HA -0.182 4.150 4.340 -0.013 0.000 0.208 86 L C 2.303 179.205 176.870 0.053 0.000 1.077 86 L CA 1.862 56.736 54.840 0.057 0.000 0.747 86 L CB -0.408 41.683 42.059 0.052 0.000 0.896 86 L HN 0.116 nan 8.230 nan 0.000 0.432 87 I N -0.729 119.865 120.570 0.041 0.000 2.286 87 I HA -0.290 3.872 4.170 -0.013 0.000 0.248 87 I C 2.546 178.679 176.117 0.028 0.000 1.115 87 I CA 1.091 62.409 61.300 0.030 0.000 1.392 87 I CB -0.586 37.418 38.000 0.007 0.000 1.065 87 I HN 0.350 nan 8.210 nan 0.000 0.418 88 A N 0.469 123.303 122.820 0.022 0.000 1.877 88 A HA -0.222 4.090 4.320 -0.013 0.000 0.216 88 A C 2.232 179.794 177.584 -0.036 0.000 1.186 88 A CA 1.632 53.662 52.037 -0.011 0.000 0.620 88 A CB -0.569 18.445 19.000 0.022 0.000 0.822 88 A HN 0.422 nan 8.150 nan 0.000 0.443 89 E N -0.869 119.335 120.200 0.008 0.000 2.077 89 E HA -0.230 4.112 4.350 -0.013 0.000 0.193 89 E C 2.306 178.990 176.600 0.141 0.000 0.989 89 E CA 1.268 57.724 56.400 0.094 0.000 0.800 89 E CB -0.190 29.661 29.700 0.252 0.000 0.746 89 E HN 0.614 nan 8.360 nan 0.000 0.452 90 R N 0.686 121.245 120.500 0.098 0.000 2.096 90 R HA -0.152 4.180 4.340 -0.013 0.000 0.235 90 R C 2.560 178.911 176.300 0.086 0.000 1.127 90 R CA 1.440 57.589 56.100 0.083 0.000 0.968 90 R CB -0.570 29.765 30.300 0.058 0.000 0.861 90 R HN 0.274 nan 8.270 nan 0.000 0.440 91 c N 0.511 119.174 118.600 0.106 0.000 2.393 91 c HA -0.117 4.445 4.570 -0.013 0.000 0.276 91 c C 2.510 176.767 174.090 0.280 0.000 1.215 91 c CA 0.642 57.096 56.329 0.208 0.000 1.743 91 c CB -0.933 41.659 42.510 0.137 0.000 2.044 91 c HN 0.568 nan 8.230 nan 0.000 0.464 92 I N 1.872 122.523 120.570 0.136 0.000 2.226 92 I HA -0.115 4.047 4.170 -0.013 0.000 0.245 92 I C 2.276 178.557 176.117 0.273 0.000 1.100 92 I CA 1.560 62.958 61.300 0.163 0.000 1.374 92 I CB -1.833 36.050 38.000 -0.197 0.000 1.057 92 I HN 0.478 nan 8.210 nan 0.000 0.413 93 N N 0.766 119.605 118.700 0.231 0.000 2.084 93 N HA -0.172 4.560 4.740 -0.013 0.000 0.190 93 N C 1.812 177.360 175.510 0.063 0.000 1.030 93 N CA 1.126 54.279 53.050 0.171 0.000 0.849 93 N CB -0.236 38.330 38.487 0.133 0.000 1.012 93 N HN 0.405 nan 8.380 nan 0.000 0.423 94 Q N -0.156 119.613 119.800 -0.053 0.000 2.187 94 Q HA -0.018 4.314 4.340 -0.013 0.000 0.199 94 Q C 0.856 176.600 176.000 -0.427 0.000 0.957 94 Q CA 1.115 56.721 55.803 -0.327 0.000 0.857 94 Q CB -0.030 28.338 28.738 -0.615 0.000 0.929 94 Q HN 0.620 nan 8.270 nan 0.000 0.453 95 H N -2.801 116.361 119.070 0.153 0.000 3.170 95 H HA 0.215 4.765 4.556 -0.010 0.000 0.264 95 H C 0.192 175.347 175.328 -0.288 0.000 1.113 95 H CA 0.001 56.057 56.048 0.012 0.000 1.194 95 H CB 0.517 30.288 29.762 0.014 0.000 1.553 95 H HN 0.111 nan 8.280 nan 0.000 0.538 96 F N 0.141 120.193 119.950 0.170 0.000 2.817 96 F HA 0.311 4.829 4.527 -0.015 0.000 0.319 96 F C 0.601 176.512 175.800 0.184 0.000 1.136 96 F CA -0.265 57.816 58.000 0.136 0.000 1.177 96 F CB 0.700 39.779 39.000 0.131 0.000 1.088 96 F HN -0.218 nan 8.300 nan 0.000 0.520 97 R N -0.092 120.561 120.500 0.254 0.000 3.651 97 R HA -0.198 4.134 4.340 -0.013 0.000 0.292 97 R C 1.639 178.089 176.300 0.250 0.000 1.161 97 R CA 0.294 56.557 56.100 0.272 0.000 0.787 97 R CB -2.037 28.488 30.300 0.376 0.000 1.249 97 R HN 0.577 nan 8.270 nan 0.000 0.476 98 G N 0.969 109.904 108.800 0.226 0.000 2.469 98 G HA2 -0.309 3.643 3.960 -0.013 0.000 0.220 98 G HA3 -0.309 3.643 3.960 -0.013 0.000 0.220 98 G C 1.193 176.148 174.900 0.093 0.000 1.136 98 G CA 1.126 46.377 45.100 0.251 0.000 0.759 98 G HN 0.390 nan 8.290 nan 0.000 0.562 99 K N 0.218 120.647 120.400 0.048 0.000 2.280 99 K HA -0.042 4.270 4.320 -0.013 0.000 0.202 99 K C 1.421 178.011 176.600 -0.018 0.000 1.047 99 K CA 1.108 57.370 56.287 -0.041 0.000 0.942 99 K CB 0.073 32.564 32.500 -0.015 0.000 0.739 99 K HN 0.216 nan 8.250 nan 0.000 0.457 100 D N 0.064 120.503 120.400 0.065 0.000 2.350 100 D HA 0.040 4.673 4.640 -0.013 0.000 0.213 100 D C 0.587 176.922 176.300 0.059 0.000 1.031 100 D CA 0.481 54.577 54.000 0.160 0.000 0.861 100 D CB 0.233 41.258 40.800 0.374 0.000 0.926 100 D HN 0.169 nan 8.370 nan 0.000 0.520 101 M N 1.379 120.784 119.600 -0.326 0.000 2.241 101 M HA 0.236 4.708 4.480 -0.013 0.000 0.335 101 M C -2.114 173.967 176.300 -0.365 0.000 1.122 101 M CA -1.491 53.330 55.300 -0.799 0.000 1.164 101 M CB 0.543 32.681 32.600 -0.769 0.000 1.459 101 M HN -0.301 nan 8.290 nan 0.000 0.461 102 P HA 0.066 nan 4.420 nan 0.000 0.272 102 P C -0.329 176.906 177.300 -0.109 0.000 1.240 102 P CA -0.184 62.826 63.100 -0.151 0.000 0.791 102 P CB 0.455 32.099 31.700 -0.093 0.000 0.978 103 D N 0.082 120.447 120.400 -0.059 0.000 2.149 103 D HA -0.152 4.480 4.640 -0.013 0.000 0.198 103 D C 1.444 177.765 176.300 0.035 0.000 0.990 103 D CA 1.397 55.396 54.000 -0.002 0.000 0.839 103 D CB -0.395 40.396 40.800 -0.016 0.000 0.948 103 D HN 0.316 nan 8.370 nan 0.000 0.460 104 N N 0.460 119.157 118.700 -0.005 0.000 2.106 104 N HA -0.076 4.656 4.740 -0.013 0.000 0.188 104 N C 1.739 177.233 175.510 -0.026 0.000 1.029 104 N CA 1.282 54.328 53.050 -0.006 0.000 0.848 104 N CB -0.444 38.038 38.487 -0.008 0.000 1.007 104 N HN 0.127 nan 8.380 nan 0.000 0.423 105 A N 0.628 123.410 122.820 -0.063 0.000 1.902 105 A HA -0.129 4.183 4.320 -0.013 0.000 0.217 105 A C 2.135 179.646 177.584 -0.122 0.000 1.181 105 A CA 1.003 52.979 52.037 -0.103 0.000 0.623 105 A CB -1.022 17.862 19.000 -0.194 0.000 0.818 105 A HN 0.296 nan 8.150 nan 0.000 0.443 106 F N 1.389 121.208 119.950 -0.219 0.000 2.126 106 F HA -0.184 4.342 4.527 -0.001 0.000 0.299 106 F C 2.516 178.241 175.800 -0.127 0.000 1.096 106 F CA 2.022 59.912 58.000 -0.184 0.000 1.255 106 F CB -0.293 38.604 39.000 -0.172 0.000 0.997 106 F HN 0.198 nan 8.300 nan 0.000 0.479 107 S N 0.298 115.966 115.700 -0.052 0.000 2.387 107 S HA -0.067 4.395 4.470 -0.013 0.000 0.226 107 S C 2.298 176.798 174.600 -0.167 0.000 1.026 107 S CA 0.840 58.985 58.200 -0.092 0.000 0.972 107 S CB -0.757 62.459 63.200 0.028 0.000 0.814 107 S HN 0.528 nan 8.310 nan 0.000 0.477 108 A N 1.905 124.646 122.820 -0.130 0.000 1.902 108 A HA -0.060 4.252 4.320 -0.013 0.000 0.217 108 A C 2.114 179.591 177.584 -0.178 0.000 1.181 108 A CA 1.335 53.302 52.037 -0.117 0.000 0.623 108 A CB -0.504 18.454 19.000 -0.068 0.000 0.818 108 A HN 0.351 nan 8.150 nan 0.000 0.443 109 M N -0.486 118.960 119.600 -0.257 0.000 2.175 109 M HA -0.084 4.388 4.480 -0.013 0.000 0.264 109 M C 2.167 178.229 176.300 -0.397 0.000 1.063 109 M CA 1.814 56.913 55.300 -0.334 0.000 1.119 109 M CB -1.840 30.537 32.600 -0.372 0.000 1.377 109 M HN 0.431 nan 8.290 nan 0.000 0.415 110 T N 0.271 114.536 114.554 -0.482 0.000 2.708 110 T HA -0.126 4.216 4.350 -0.013 0.000 0.266 110 T C 2.067 176.638 174.700 -0.215 0.000 1.037 110 T CA 1.957 63.812 62.100 -0.408 0.000 1.146 110 T CB -0.263 68.311 68.868 -0.490 0.000 0.865 110 T HN 0.437 nan 8.240 nan 0.000 0.435 111 S N 1.072 116.661 115.700 -0.184 0.000 2.365 111 S HA -0.158 4.305 4.470 -0.013 0.000 0.225 111 S C 2.378 176.949 174.600 -0.048 0.000 1.039 111 S CA 1.585 59.727 58.200 -0.097 0.000 1.033 111 S CB -0.585 62.565 63.200 -0.083 0.000 0.887 111 S HN 0.521 nan 8.310 nan 0.000 0.447 112 A N 1.283 124.032 122.820 -0.118 0.000 1.902 112 A HA 0.207 4.519 4.320 -0.013 0.000 0.217 112 A C 2.495 179.970 177.584 -0.182 0.000 1.181 112 A CA 1.929 53.880 52.037 -0.142 0.000 0.623 112 A CB -1.406 17.476 19.000 -0.196 0.000 0.818 112 A HN 0.825 nan 8.150 nan 0.000 0.443 113 A N -1.335 121.355 122.820 -0.216 0.000 1.930 113 A HA -0.020 4.292 4.320 -0.013 0.000 0.217 113 A C 2.043 179.554 177.584 -0.121 0.000 1.175 113 A CA 1.487 53.401 52.037 -0.206 0.000 0.627 113 A CB -0.696 18.171 19.000 -0.222 0.000 0.815 113 A HN 0.679 nan 8.150 nan 0.000 0.443 114 F N 1.039 120.859 119.950 -0.217 0.000 2.102 114 F HA -0.193 4.326 4.527 -0.012 0.000 0.298 114 F C 2.073 177.757 175.800 -0.194 0.000 1.105 114 F CA 2.110 59.982 58.000 -0.214 0.000 1.239 114 F CB -0.236 38.622 39.000 -0.236 0.000 0.991 114 F HN 0.366 nan 8.300 nan 0.000 0.474 115 N N -0.824 117.871 118.700 -0.008 0.000 2.250 115 N HA -0.105 4.627 4.740 -0.013 0.000 0.181 115 N C 1.434 176.728 175.510 -0.361 0.000 1.017 115 N CA 1.068 54.057 53.050 -0.102 0.000 0.866 115 N CB 0.126 38.630 38.487 0.027 0.000 0.985 115 N HN 0.235 nan 8.380 nan 0.000 0.429 116 M N -0.075 119.340 119.600 -0.309 0.000 2.379 116 M HA 0.280 4.752 4.480 -0.013 0.000 0.265 116 M C 0.716 176.856 176.300 -0.268 0.000 1.095 116 M CA 0.287 55.383 55.300 -0.339 0.000 1.075 116 M CB 0.146 32.586 32.600 -0.267 0.000 1.443 116 M HN 0.066 nan 8.290 nan 0.000 0.519 117 G N 0.253 108.912 108.800 -0.235 0.000 2.705 117 G HA2 -0.186 3.766 3.960 -0.013 0.000 0.686 117 G HA3 -0.186 3.766 3.960 -0.013 0.000 0.686 117 G C 0.386 175.206 174.900 -0.134 0.000 1.285 117 G CA -0.407 44.590 45.100 -0.172 0.000 0.800 117 G HN 0.317 nan 8.290 nan 0.000 0.611 118 c N 1.212 119.768 118.600 -0.074 0.000 2.432 118 c HA -0.055 4.508 4.570 -0.013 0.000 0.277 118 c C 2.760 176.854 174.090 0.008 0.000 1.249 118 c CA 1.792 58.122 56.329 0.001 0.000 1.725 118 c CB -1.333 41.224 42.510 0.078 0.000 2.028 118 c HN 0.795 nan 8.230 nan 0.000 0.477 119 N N 0.974 119.657 118.700 -0.027 0.000 2.104 119 N HA -0.096 4.636 4.740 -0.013 0.000 0.190 119 N C 1.904 177.410 175.510 -0.006 0.000 1.024 119 N CA 1.694 54.724 53.050 -0.032 0.000 0.853 119 N CB -0.616 37.849 38.487 -0.036 0.000 1.008 119 N HN 0.492 nan 8.380 nan 0.000 0.424 120 S N 0.735 116.423 115.700 -0.021 0.000 2.419 120 S HA 0.048 4.510 4.470 -0.013 0.000 0.233 120 S C 1.919 176.506 174.600 -0.022 0.000 1.016 120 S CA 0.531 58.741 58.200 0.016 0.000 0.974 120 S CB -0.046 63.141 63.200 -0.022 0.000 0.786 120 S HN 0.292 nan 8.310 nan 0.000 0.492 121 L N 0.223 121.360 121.223 -0.143 0.000 2.418 121 L HA 0.126 4.458 4.340 -0.013 0.000 0.218 121 L C 2.426 179.425 176.870 0.214 0.000 1.125 121 L CA 0.545 55.235 54.840 -0.251 0.000 0.835 121 L CB -0.190 41.649 42.059 -0.367 0.000 0.953 121 L HN 0.184 nan 8.230 nan 0.000 0.454 122 R N -0.509 120.095 120.500 0.173 0.000 2.090 122 R HA 0.047 4.379 4.340 -0.013 0.000 0.219 122 R C 0.727 176.989 176.300 -0.064 0.000 1.100 122 R CA 1.203 57.287 56.100 -0.027 0.000 0.991 122 R CB 0.185 30.357 30.300 -0.212 0.000 0.893 122 R HN 0.343 nan 8.270 nan 0.000 0.443 123 T N -2.099 112.479 114.554 0.041 0.000 2.841 123 T HA 0.517 4.860 4.350 -0.013 0.000 0.296 123 T C -1.107 173.731 174.700 0.230 0.000 1.166 123 T CA -0.936 61.206 62.100 0.069 0.000 1.007 123 T CB 1.830 70.667 68.868 -0.052 0.000 1.253 123 T HN 0.211 nan 8.240 nan 0.000 0.511 124 Y N -0.943 119.399 120.300 0.070 0.000 2.588 124 Y HA 0.735 5.277 4.550 -0.014 0.000 0.343 124 Y C -1.640 174.308 175.900 0.079 0.000 1.065 124 Y CA -2.164 55.994 58.100 0.098 0.000 1.038 124 Y CB 1.184 39.704 38.460 0.099 0.000 1.297 124 Y HN 0.894 nan 8.280 nan 0.000 0.467 125 Y N 2.353 122.661 120.300 0.014 0.000 2.404 125 Y HA 0.448 4.990 4.550 -0.014 0.000 0.344 125 Y C 0.210 176.080 175.900 -0.050 0.000 0.995 125 Y CA -0.048 57.999 58.100 -0.088 0.000 1.201 125 Y CB 0.965 39.423 38.460 -0.002 0.000 1.151 125 Y HN 0.785 nan 8.280 nan 0.000 0.517 126 S N 6.543 121.771 115.700 -0.787 0.000 2.411 126 S HA 0.143 4.605 4.470 -0.013 0.000 0.294 126 S C 1.138 175.409 174.600 -0.548 0.000 1.115 126 S CA -0.656 57.268 58.200 -0.459 0.000 1.071 126 S CB 0.517 63.446 63.200 -0.452 0.000 0.967 126 S HN 0.979 nan 8.310 nan 0.000 0.488 127 K N 4.522 124.833 120.400 -0.148 0.000 2.097 127 K HA -0.048 4.264 4.320 -0.013 0.000 0.205 127 K C 1.992 178.563 176.600 -0.048 0.000 1.050 127 K CA 1.353 57.638 56.287 -0.005 0.000 0.938 127 K CB -0.449 32.126 32.500 0.126 0.000 0.718 127 K HN 0.742 nan 8.250 nan 0.000 0.442 128 A N 1.296 124.088 122.820 -0.048 0.000 1.933 128 A HA -0.133 4.179 4.320 -0.013 0.000 0.218 128 A C 1.917 179.458 177.584 -0.071 0.000 1.175 128 A CA 1.428 53.443 52.037 -0.037 0.000 0.628 128 A CB -0.290 18.700 19.000 -0.016 0.000 0.814 128 A HN 0.354 nan 8.150 nan 0.000 0.444 129 R N -2.024 118.393 120.500 -0.138 0.000 2.290 129 R HA 0.266 4.598 4.340 -0.013 0.000 0.197 129 R C 1.101 177.297 176.300 -0.172 0.000 0.913 129 R CA 0.501 56.513 56.100 -0.148 0.000 1.040 129 R CB 0.163 30.360 30.300 -0.171 0.000 0.992 129 R HN 0.647 nan 8.270 nan 0.000 0.500 130 G N 2.395 111.054 108.800 -0.235 0.000 2.198 130 G HA2 -0.290 3.662 3.960 -0.013 0.000 0.257 130 G HA3 -0.290 3.662 3.960 -0.013 0.000 0.257 130 G C -0.015 174.767 174.900 -0.196 0.000 1.042 130 G CA 0.895 45.907 45.100 -0.148 0.000 0.791 130 G HN 0.386 nan 8.290 nan 0.000 0.502 131 M N -3.208 116.060 119.600 -0.553 0.000 3.012 131 M HA 0.614 5.086 4.480 -0.013 0.000 0.272 131 M C -0.586 175.435 176.300 -0.465 0.000 1.187 131 M CA -1.252 53.857 55.300 -0.319 0.000 0.813 131 M CB 0.924 33.429 32.600 -0.159 0.000 1.626 131 M HN 0.095 nan 8.290 nan 0.000 0.507 132 R N 1.683 122.090 120.500 -0.154 0.000 2.442 132 R HA 0.615 4.947 4.340 -0.013 0.000 0.291 132 R C -0.911 175.232 176.300 -0.262 0.000 1.069 132 R CA -0.259 55.741 56.100 -0.167 0.000 1.022 132 R CB 0.673 30.954 30.300 -0.031 0.000 0.976 132 R HN 0.663 nan 8.270 nan 0.000 0.443 133 V N 0.346 120.020 119.914 -0.400 0.000 3.102 133 V HA 0.476 4.588 4.120 -0.013 0.000 0.312 133 V C -0.442 175.506 176.094 -0.243 0.000 1.135 133 V CA -1.140 60.954 62.300 -0.343 0.000 1.022 133 V CB 1.745 33.318 31.823 -0.416 0.000 1.056 133 V HN 0.884 nan 8.190 nan 0.000 0.436 134 E N 1.687 121.810 120.200 -0.129 0.000 2.384 134 E HA 0.316 4.658 4.350 -0.013 0.000 0.266 134 E C 0.210 176.881 176.600 0.119 0.000 1.012 134 E CA -0.030 56.344 56.400 -0.043 0.000 0.901 134 E CB 0.888 30.564 29.700 -0.041 0.000 0.967 134 E HN 1.056 nan 8.360 nan 0.000 0.435 135 T N 1.546 116.234 114.554 0.223 0.000 2.898 135 T HA 0.081 4.423 4.350 -0.013 0.000 0.301 135 T C 1.146 175.956 174.700 0.184 0.000 1.049 135 T CA -0.437 61.870 62.100 0.345 0.000 1.095 135 T CB 1.498 70.659 68.868 0.490 0.000 0.976 135 T HN 0.377 nan 8.240 nan 0.000 0.539 136 S N 1.005 116.748 115.700 0.071 0.000 2.382 136 S HA -0.083 4.379 4.470 -0.013 0.000 0.228 136 S C 1.829 176.417 174.600 -0.020 0.000 1.027 136 S CA 0.860 58.957 58.200 -0.172 0.000 0.991 136 S CB -0.631 62.282 63.200 -0.478 0.000 0.823 136 S HN 0.719 nan 8.310 nan 0.000 0.469 137 I N 1.003 121.718 120.570 0.241 0.000 2.264 137 I HA -0.257 3.905 4.170 -0.013 0.000 0.248 137 I C 2.527 178.918 176.117 0.457 0.000 1.111 137 I CA 1.567 63.125 61.300 0.430 0.000 1.382 137 I CB -0.157 38.155 38.000 0.520 0.000 1.060 137 I HN 0.428 nan 8.210 nan 0.000 0.418 138 H N 1.448 120.707 119.070 0.316 0.000 2.357 138 H HA -0.166 4.382 4.556 -0.014 0.000 0.301 138 H C 2.109 177.444 175.328 0.012 0.000 1.082 138 H CA 1.657 57.786 56.048 0.135 0.000 1.342 138 H CB 0.140 29.868 29.762 -0.057 0.000 1.389 138 H HN 0.322 nan 8.280 nan 0.000 0.511 139 K N -0.044 120.358 120.400 0.003 0.000 2.044 139 K HA -0.212 4.100 4.320 -0.013 0.000 0.210 139 K C 2.292 178.764 176.600 -0.213 0.000 1.049 139 K CA 2.007 58.166 56.287 -0.213 0.000 0.927 139 K CB -0.317 31.934 32.500 -0.415 0.000 0.713 139 K HN 0.379 nan 8.250 nan 0.000 0.443 140 W N 0.477 121.772 121.300 -0.008 0.000 2.388 140 W HA -0.107 4.545 4.660 -0.015 0.000 0.294 140 W C 2.464 178.970 176.519 -0.021 0.000 1.212 140 W CA 0.462 57.800 57.345 -0.012 0.000 1.271 140 W CB -0.172 29.317 29.460 0.049 0.000 1.126 140 W HN 0.148 nan 8.180 nan 0.000 0.535 141 A N -0.018 122.988 122.820 0.309 0.000 1.902 141 A HA -0.242 4.071 4.320 -0.013 0.000 0.217 141 A C 1.950 179.593 177.584 0.099 0.000 1.181 141 A CA 1.370 53.619 52.037 0.353 0.000 0.623 141 A CB -0.686 18.610 19.000 0.493 0.000 0.818 141 A HN 0.226 nan 8.150 nan 0.000 0.443 142 Q N -0.223 119.514 119.800 -0.105 0.000 2.291 142 Q HA -0.089 4.243 4.340 -0.013 0.000 0.205 142 Q C 1.310 177.249 176.000 -0.102 0.000 0.970 142 Q CA 1.309 57.022 55.803 -0.151 0.000 0.876 142 Q CB -0.179 28.399 28.738 -0.266 0.000 0.935 142 Q HN 0.715 nan 8.270 nan 0.000 0.455 143 K N -0.792 119.552 120.400 -0.093 0.000 2.404 143 K HA 0.137 4.449 4.320 -0.013 0.000 0.194 143 K C 0.822 177.274 176.600 -0.247 0.000 1.023 143 K CA 0.440 56.670 56.287 -0.095 0.000 1.094 143 K CB 0.477 32.988 32.500 0.019 0.000 0.841 143 K HN 0.256 nan 8.250 nan 0.000 0.523 144 G N 2.090 110.577 108.800 -0.522 0.000 2.168 144 G HA2 -0.243 3.710 3.960 -0.013 0.000 0.257 144 G HA3 -0.243 3.710 3.960 -0.013 0.000 0.257 144 G C -0.316 173.739 174.900 -1.408 0.000 0.997 144 G CA -0.004 44.308 45.100 -1.312 0.000 0.708 144 G HN 0.275 nan 8.290 nan 0.000 0.520 145 E N -0.131 119.660 120.200 -0.682 0.000 1.964 145 E HA 0.269 4.611 4.350 -0.013 0.000 0.264 145 E C 0.971 177.459 176.600 -0.186 0.000 1.120 145 E CA -0.574 55.608 56.400 -0.363 0.000 1.061 145 E CB -0.356 29.304 29.700 -0.066 0.000 1.190 145 E HN 0.743 nan 8.360 nan 0.000 0.459 146 W N 0.827 122.149 121.300 0.037 0.000 2.388 146 W HA -0.158 4.499 4.660 -0.005 0.000 0.294 146 W C 1.890 178.408 176.519 -0.001 0.000 1.212 146 W CA -0.066 57.306 57.345 0.044 0.000 1.271 146 W CB -0.282 29.206 29.460 0.047 0.000 1.126 146 W HN 0.194 nan 8.180 nan 0.000 0.535 147 V N 1.648 121.643 119.914 0.135 0.000 2.287 147 V HA -0.365 3.747 4.120 -0.013 0.000 0.248 147 V C 2.064 178.125 176.094 -0.056 0.000 1.053 147 V CA 2.176 64.492 62.300 0.028 0.000 1.027 147 V CB -0.907 30.896 31.823 -0.033 0.000 0.646 147 V HN 0.218 nan 8.190 nan 0.000 0.447 148 N N -0.395 118.169 118.700 -0.225 0.000 2.120 148 N HA -0.171 4.561 4.740 -0.013 0.000 0.188 148 N C 1.765 177.248 175.510 -0.046 0.000 1.024 148 N CA 1.778 54.569 53.050 -0.431 0.000 0.852 148 N CB -0.466 37.166 38.487 -1.425 0.000 1.003 148 N HN 0.501 nan 8.380 nan 0.000 0.424 149 M N 0.534 120.215 119.600 0.135 0.000 2.082 149 M HA -0.204 4.268 4.480 -0.013 0.000 0.258 149 M C 1.851 178.323 176.300 0.288 0.000 1.071 149 M CA 1.676 57.192 55.300 0.361 0.000 1.103 149 M CB -0.291 32.575 32.600 0.443 0.000 1.307 149 M HN 0.173 nan 8.290 nan 0.000 0.409 150 c N 1.249 119.967 118.600 0.196 0.000 2.401 150 c HA -0.150 4.412 4.570 -0.013 0.000 0.276 150 c C 2.278 176.426 174.090 0.097 0.000 1.233 150 c CA 1.182 57.588 56.329 0.128 0.000 1.753 150 c CB -1.873 40.690 42.510 0.088 0.000 2.029 150 c HN 0.642 nan 8.230 nan 0.000 0.478 151 N N -0.114 118.619 118.700 0.055 0.000 2.520 151 N HA -0.068 4.664 4.740 -0.013 0.000 0.185 151 N C 1.242 176.680 175.510 -0.120 0.000 1.068 151 N CA 0.817 53.840 53.050 -0.046 0.000 0.911 151 N CB -0.498 37.918 38.487 -0.118 0.000 0.961 151 N HN 0.683 nan 8.380 nan 0.000 0.446 152 H N -0.235 118.911 119.070 0.127 0.000 2.551 152 H HA 0.200 4.747 4.556 -0.014 0.000 0.271 152 H C 1.840 177.305 175.328 0.228 0.000 0.984 152 H CA -0.126 56.028 56.048 0.177 0.000 1.164 152 H CB 0.579 30.510 29.762 0.281 0.000 1.437 152 H HN 0.158 nan 8.280 nan 0.000 0.550 153 L N 0.959 122.338 121.223 0.261 0.000 2.043 153 L HA -0.135 4.197 4.340 -0.013 0.000 0.212 153 L C -0.651 176.362 176.870 0.237 0.000 1.075 153 L CA 1.339 56.337 54.840 0.263 0.000 0.752 153 L CB -1.127 41.010 42.059 0.130 0.000 0.891 153 L HN 0.154 nan 8.230 nan 0.000 0.432 154 P HA -0.068 nan 4.420 nan 0.000 0.244 154 P C 0.227 177.497 177.300 -0.049 0.000 1.211 154 P CA 0.734 63.854 63.100 0.033 0.000 0.760 154 P CB -0.064 31.632 31.700 -0.006 0.000 0.961 155 D N -1.224 119.102 120.400 -0.123 0.000 2.363 155 D HA 0.004 4.636 4.640 -0.013 0.000 0.220 155 D C -0.002 175.799 176.300 -0.831 0.000 0.994 155 D CA 0.735 54.449 54.000 -0.477 0.000 0.890 155 D CB -0.227 40.179 40.800 -0.657 0.000 0.906 155 D HN 0.262 nan 8.370 nan 0.000 0.530 156 F N 0.347 120.294 119.950 -0.006 0.000 2.449 156 F HA 0.181 4.701 4.527 -0.010 0.000 0.344 156 F C 0.861 176.642 175.800 -0.032 0.000 1.180 156 F CA -0.703 57.281 58.000 -0.028 0.000 1.209 156 F CB 1.078 40.056 39.000 -0.035 0.000 1.440 156 F HN -0.269 nan 8.300 nan 0.000 0.526 157 V N -2.203 117.725 119.914 0.023 0.000 3.166 157 V HA 0.456 4.569 4.120 -0.013 0.000 0.332 157 V C -0.087 176.037 176.094 0.050 0.000 1.434 157 V CA -0.237 62.090 62.300 0.045 0.000 1.121 157 V CB -0.376 31.464 31.823 0.029 0.000 1.062 157 V HN 0.336 nan 8.190 nan 0.000 0.489 158 N N 1.294 120.013 118.700 0.031 0.000 2.417 158 N HA 0.661 5.393 4.740 -0.013 0.000 0.300 158 N C -0.806 174.722 175.510 0.030 0.000 1.102 158 N CA 0.018 53.094 53.050 0.043 0.000 0.886 158 N CB 1.939 40.444 38.487 0.030 0.000 1.203 158 N HN 0.333 nan 8.380 nan 0.000 0.496 159 S N 1.065 116.812 115.700 0.078 0.000 2.561 159 S HA 0.321 4.783 4.470 -0.013 0.000 0.303 159 S C -0.110 174.549 174.600 0.099 0.000 1.110 159 S CA -0.485 57.770 58.200 0.092 0.000 1.034 159 S CB -0.000 63.353 63.200 0.255 0.000 1.010 159 S HN 0.645 nan 8.310 nan 0.000 0.482 160 N N 3.167 121.911 118.700 0.074 0.000 2.721 160 N HA -0.191 4.541 4.740 -0.013 0.000 0.249 160 N C 0.789 176.331 175.510 0.054 0.000 1.072 160 N CA 2.128 55.214 53.050 0.061 0.000 0.710 160 N CB -1.327 37.200 38.487 0.067 0.000 0.993 160 N HN 1.609 nan 8.380 nan 0.000 0.547 161 G N -2.912 105.920 108.800 0.054 0.000 2.184 161 G HA2 -0.283 3.669 3.960 -0.013 0.000 0.264 161 G HA3 -0.283 3.669 3.960 -0.013 0.000 0.264 161 G C 0.015 174.945 174.900 0.051 0.000 0.975 161 G CA 0.412 45.543 45.100 0.052 0.000 0.642 161 G HN 0.808 nan 8.290 nan 0.000 0.536 162 V N 2.834 122.785 119.914 0.063 0.000 2.370 162 V HA 0.496 4.608 4.120 -0.013 0.000 0.279 162 V C -1.617 174.525 176.094 0.079 0.000 1.029 162 V CA -1.736 60.605 62.300 0.068 0.000 0.870 162 V CB 1.740 33.610 31.823 0.079 0.000 0.984 162 V HN 0.166 nan 8.190 nan 0.000 0.451 163 P HA 0.298 nan 4.420 nan 0.000 0.271 163 P C -1.034 176.327 177.300 0.102 0.000 1.216 163 P CA -0.015 63.126 63.100 0.067 0.000 0.771 163 P CB 0.829 32.554 31.700 0.042 0.000 0.864 164 L N 3.361 124.664 121.223 0.134 0.000 2.376 164 L HA 0.429 4.761 4.340 -0.013 0.000 0.275 164 L C 1.958 178.911 176.870 0.138 0.000 0.987 164 L CA -0.759 54.196 54.840 0.193 0.000 0.828 164 L CB 2.441 44.724 42.059 0.375 0.000 1.249 164 L HN 0.349 nan 8.230 nan 0.000 0.409 165 R N 2.478 123.022 120.500 0.074 0.000 2.091 165 R HA -0.148 4.184 4.340 -0.013 0.000 0.238 165 R C 1.760 178.042 176.300 -0.031 0.000 1.136 165 R CA 2.092 58.199 56.100 0.012 0.000 0.959 165 R CB -0.158 30.131 30.300 -0.018 0.000 0.856 165 R HN 0.934 nan 8.270 nan 0.000 0.437 166 G N 0.878 109.590 108.800 -0.147 0.000 2.432 166 G HA2 -0.212 3.740 3.960 -0.013 0.000 0.219 166 G HA3 -0.212 3.740 3.960 -0.013 0.000 0.219 166 G C 1.443 176.374 174.900 0.051 0.000 1.135 166 G CA 0.668 45.571 45.100 -0.329 0.000 0.767 166 G HN 0.267 nan 8.290 nan 0.000 0.550 167 L N -0.208 121.163 121.223 0.245 0.000 2.109 167 L HA 0.050 4.382 4.340 -0.013 0.000 0.207 167 L C 2.764 179.703 176.870 0.116 0.000 1.086 167 L CA 1.122 56.098 54.840 0.226 0.000 0.760 167 L CB -0.290 41.893 42.059 0.206 0.000 0.910 167 L HN 0.193 nan 8.230 nan 0.000 0.437 168 K N 1.022 121.469 120.400 0.078 0.000 2.057 168 K HA -0.185 4.127 4.320 -0.013 0.000 0.207 168 K C 2.109 178.730 176.600 0.034 0.000 1.049 168 K CA 1.443 57.756 56.287 0.044 0.000 0.931 168 K CB -0.074 32.441 32.500 0.025 0.000 0.714 168 K HN 0.198 nan 8.250 nan 0.000 0.440 169 I N 0.614 121.198 120.570 0.023 0.000 2.179 169 I HA -0.290 3.872 4.170 -0.013 0.000 0.242 169 I C 2.623 178.761 176.117 0.034 0.000 1.088 169 I CA 1.076 62.384 61.300 0.015 0.000 1.357 169 I CB -0.264 37.731 38.000 -0.010 0.000 1.051 169 I HN 0.179 nan 8.210 nan 0.000 0.409 170 R N 1.369 121.905 120.500 0.059 0.000 2.080 170 R HA -0.167 4.166 4.340 -0.013 0.000 0.236 170 R C 2.333 178.669 176.300 0.060 0.000 1.137 170 R CA 1.689 57.836 56.100 0.077 0.000 0.943 170 R CB -0.434 29.944 30.300 0.130 0.000 0.846 170 R HN 0.127 nan 8.270 nan 0.000 0.431 171 R N 0.829 121.368 120.500 0.064 0.000 2.105 171 R HA -0.109 4.223 4.340 -0.013 0.000 0.239 171 R C 2.198 178.523 176.300 0.042 0.000 1.135 171 R CA 1.921 58.058 56.100 0.061 0.000 0.967 171 R CB -0.491 29.858 30.300 0.081 0.000 0.861 171 R HN 0.544 nan 8.270 nan 0.000 0.442 172 E N 0.458 120.677 120.200 0.031 0.000 2.106 172 E HA -0.121 4.221 4.350 -0.013 0.000 0.192 172 E C 1.969 178.578 176.600 0.016 0.000 0.984 172 E CA 0.941 57.352 56.400 0.018 0.000 0.806 172 E CB 0.008 29.714 29.700 0.010 0.000 0.750 172 E HN 0.318 nan 8.360 nan 0.000 0.458 173 K N 0.940 121.352 120.400 0.019 0.000 2.057 173 K HA -0.146 4.166 4.320 -0.013 0.000 0.206 173 K C 2.053 178.661 176.600 0.013 0.000 1.050 173 K CA 1.179 57.476 56.287 0.016 0.000 0.935 173 K CB -0.022 32.490 32.500 0.021 0.000 0.715 173 K HN 0.110 nan 8.250 nan 0.000 0.439 174 E N 0.547 120.757 120.200 0.015 0.000 2.085 174 E HA -0.217 4.125 4.350 -0.013 0.000 0.194 174 E C 2.124 178.728 176.600 0.006 0.000 0.994 174 E CA 0.983 57.385 56.400 0.004 0.000 0.801 174 E CB -0.045 29.655 29.700 -0.000 0.000 0.743 174 E HN 0.207 nan 8.360 nan 0.000 0.453 175 R N 0.709 121.219 120.500 0.016 0.000 2.081 175 R HA -0.197 4.135 4.340 -0.013 0.000 0.235 175 R C 2.134 178.441 176.300 0.012 0.000 1.131 175 R CA 1.380 57.491 56.100 0.019 0.000 0.960 175 R CB 0.074 30.386 30.300 0.020 0.000 0.856 175 R HN 0.104 nan 8.270 nan 0.000 0.436 176 Q N 0.661 120.465 119.800 0.008 0.000 2.119 176 Q HA -0.151 4.181 4.340 -0.013 0.000 0.201 176 Q C 2.113 178.116 176.000 0.005 0.000 0.972 176 Q CA 0.992 56.799 55.803 0.006 0.000 0.847 176 Q CB -0.466 28.274 28.738 0.004 0.000 0.903 176 Q HN 0.307 nan 8.270 nan 0.000 0.433 177 L N 0.336 121.561 121.223 0.003 0.000 2.017 177 L HA -0.154 4.178 4.340 -0.013 0.000 0.208 177 L C 2.460 179.330 176.870 -0.000 0.000 1.073 177 L CA 1.833 56.672 54.840 -0.000 0.000 0.745 177 L CB -1.149 40.906 42.059 -0.006 0.000 0.894 177 L HN 0.319 nan 8.230 nan 0.000 0.432 178 c N -0.465 118.134 118.600 -0.000 0.000 2.401 178 c HA -0.185 4.377 4.570 -0.013 0.000 0.276 178 c C 2.692 176.794 174.090 0.020 0.000 1.233 178 c CA 1.233 57.564 56.329 0.003 0.000 1.753 178 c CB -1.156 41.362 42.510 0.013 0.000 2.029 178 c HN 0.614 nan 8.230 nan 0.000 0.478 179 L N -0.068 121.169 121.223 0.023 0.000 2.492 179 L HA 0.041 4.373 4.340 -0.013 0.000 0.223 179 L C 1.048 177.932 176.870 0.023 0.000 1.132 179 L CA 0.319 55.177 54.840 0.029 0.000 0.850 179 L CB -0.619 41.451 42.059 0.019 0.000 0.966 179 L HN 0.244 nan 8.230 nan 0.000 0.454 180 T N 0.568 115.131 114.554 0.015 0.000 2.817 180 T HA 0.314 4.656 4.350 -0.013 0.000 0.295 180 T C 1.130 175.839 174.700 0.016 0.000 0.958 180 T CA 0.853 62.961 62.100 0.012 0.000 1.157 180 T CB 0.908 69.780 68.868 0.007 0.000 0.898 180 T HN 0.556 nan 8.240 nan 0.000 0.536 181 G N 2.793 111.604 108.800 0.018 0.000 2.217 181 G HA2 -0.226 3.726 3.960 -0.013 0.000 0.246 181 G HA3 -0.226 3.726 3.960 -0.013 0.000 0.246 181 G C 0.777 175.698 174.900 0.036 0.000 0.990 181 G CA 0.108 45.222 45.100 0.023 0.000 0.627 181 G HN 0.653 nan 8.290 nan 0.000 0.522 182 L N 0.507 121.756 121.223 0.043 0.000 2.513 182 L HA 0.415 4.747 4.340 -0.013 0.000 0.222 182 L C 1.280 178.173 176.870 0.038 0.000 1.096 182 L CA 0.873 55.749 54.840 0.061 0.000 0.857 182 L CB 0.408 42.519 42.059 0.086 0.000 1.026 182 L HN 0.449 nan 8.230 nan 0.000 0.469 183 V N -4.913 115.015 119.914 0.024 0.000 3.102 183 V HA 0.457 4.569 4.120 -0.013 0.000 0.312 183 V C -0.139 175.961 176.094 0.009 0.000 1.135 183 V CA -1.266 61.041 62.300 0.012 0.000 1.022 183 V CB 1.727 33.553 31.823 0.005 0.000 1.056 183 V HN 0.009 nan 8.190 nan 0.000 0.436 184 N N 1.284 119.986 118.700 0.004 0.000 2.374 184 N HA -0.012 4.721 4.740 -0.013 0.000 0.269 184 N C 0.773 176.285 175.510 0.003 0.000 1.310 184 N CA 0.636 53.688 53.050 0.003 0.000 0.877 184 N CB 1.074 39.561 38.487 0.000 0.000 1.096 184 N HN 0.856 nan 8.380 nan 0.000 0.484 185 E N 2.033 122.236 120.200 0.004 0.000 2.338 185 E HA -0.040 4.302 4.350 -0.013 0.000 0.197 185 E C 0.576 177.177 176.600 0.002 0.000 1.007 185 E CA 1.421 57.824 56.400 0.004 0.000 0.849 185 E CB -0.131 29.571 29.700 0.004 0.000 0.774 185 E HN 0.788 nan 8.360 nan 0.000 0.506 186 H N 0.000 119.071 119.070 0.001 0.000 2.539 186 H HA 0.000 4.548 4.556 -0.013 0.000 0.296 186 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 186 H CB 0.000 29.762 29.762 0.000 0.000 1.292 186 H HN 0.000 nan 8.280 nan 0.000 0.496