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 3l6n_1_A DATA FIRST_RESID 21 DATA SEQUENCE QVKDFVIEPP IKNNLHIYKT FGVFGGKEYS ANSMYLVTKK GVVLFDVPWE DATA SEQUENCE KVQYQSLMDT IKKRHNLPVV AVFATHSHDD RAGDLSFFNN KGIKTYATAK DATA SEQUENCE TNEFLKKDGK ATSTEIIKTG KPYRIGGEEF VVDFLGEGHT ADNVVVWFPK DATA SEQUENCE YNVLDGGCLV KSNSATDLGY IKEANVEQWP KTINKLKAKY SKATLIIPGH DATA SEQUENCE DEWKGGGHVE HTLELLNK 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 21 Q HA 0.000 nan 4.340 nan 0.000 0.214 21 Q C 0.000 176.018 176.000 0.031 0.000 1.003 21 Q CA 0.000 55.817 55.803 0.023 0.000 1.022 21 Q CB 0.000 28.761 28.738 0.038 0.000 1.108 22 V N 1.211 121.130 119.914 0.008 0.000 2.673 22 V HA 0.238 4.734 4.120 0.628 0.000 0.303 22 V C -0.135 175.945 176.094 -0.024 0.000 1.046 22 V CA 0.051 62.340 62.300 -0.018 0.000 1.126 22 V CB 0.530 32.330 31.823 -0.039 0.000 0.934 22 V HN 0.712 nan 8.190 nan 0.000 0.487 23 K N 3.814 124.149 120.400 -0.108 0.000 2.111 23 K HA 0.143 4.840 4.320 0.628 0.000 0.249 23 K C 0.197 176.557 176.600 -0.400 0.000 1.157 23 K CA 0.305 56.383 56.287 -0.349 0.000 1.048 23 K CB -0.036 32.212 32.500 -0.420 0.000 1.498 23 K HN 0.960 nan 8.250 nan 0.000 0.344 24 D N 1.259 121.545 120.400 -0.190 0.000 2.349 24 D HA -0.059 4.958 4.640 0.628 0.000 0.214 24 D C 0.347 176.761 176.300 0.190 0.000 1.063 24 D CA -0.400 53.571 54.000 -0.048 0.000 0.847 24 D CB -0.172 40.613 40.800 -0.026 0.000 0.933 24 D HN 0.265 nan 8.370 nan 0.000 0.513 25 F N 0.433 120.576 119.950 0.322 0.000 2.450 25 F HA 0.497 5.401 4.527 0.629 0.000 0.339 25 F C 0.007 176.002 175.800 0.324 0.000 1.146 25 F CA -1.399 56.828 58.000 0.380 0.000 1.267 25 F CB 0.475 39.671 39.000 0.326 0.000 1.178 25 F HN -0.312 nan 8.300 nan 0.000 0.585 26 V N 4.240 124.484 119.914 0.551 0.000 2.407 26 V HA 0.350 4.846 4.120 0.628 0.000 0.291 26 V C -0.051 176.291 176.094 0.412 0.000 1.018 26 V CA -0.765 61.774 62.300 0.399 0.000 0.842 26 V CB 1.322 33.371 31.823 0.376 0.000 0.996 26 V HN 0.688 nan 8.190 nan 0.000 0.426 27 I N 4.703 125.493 120.570 0.366 0.000 2.304 27 I HA 0.362 4.908 4.170 0.628 0.000 0.291 27 I C 0.470 176.734 176.117 0.245 0.000 1.018 27 I CA -0.419 61.080 61.300 0.331 0.000 1.260 27 I CB 1.047 39.262 38.000 0.358 0.000 1.390 27 I HN 0.543 nan 8.210 nan 0.000 0.475 28 E N 7.192 127.499 120.200 0.179 0.000 2.374 28 E HA 0.278 5.005 4.350 0.628 0.000 0.260 28 E C -2.249 174.399 176.600 0.081 0.000 1.101 28 E CA -1.777 54.715 56.400 0.154 0.000 0.907 28 E CB 0.195 29.964 29.700 0.115 0.000 1.014 28 E HN 0.262 nan 8.360 nan 0.000 0.427 29 P HA 0.055 nan 4.420 nan 0.000 0.264 29 P C -2.293 174.929 177.300 -0.131 0.000 1.193 29 P CA -0.614 62.496 63.100 0.016 0.000 0.763 29 P CB -0.165 31.569 31.700 0.057 0.000 0.810 30 P HA 0.202 nan 4.420 nan 0.000 0.274 30 P C -0.478 176.639 177.300 -0.304 0.000 1.246 30 P CA -0.182 62.582 63.100 -0.560 0.000 0.795 30 P CB 0.639 31.779 31.700 -0.932 0.000 1.006 31 I N 1.624 121.999 120.570 -0.325 0.000 2.352 31 I HA 0.129 4.676 4.170 0.628 0.000 0.290 31 I C 1.011 177.130 176.117 0.003 0.000 1.036 31 I CA -0.071 61.145 61.300 -0.140 0.000 1.336 31 I CB -0.152 37.757 38.000 -0.152 0.000 1.407 31 I HN 0.358 nan 8.210 nan 0.000 0.497 32 K N 5.243 125.674 120.400 0.053 0.000 3.490 32 K HA -0.347 4.349 4.320 0.628 0.000 0.273 32 K C 0.689 177.359 176.600 0.116 0.000 0.916 32 K CA 0.801 57.139 56.287 0.085 0.000 0.718 32 K CB -1.140 31.384 32.500 0.039 0.000 1.477 32 K HN 0.879 nan 8.250 nan 0.000 0.452 33 N N -0.611 118.100 118.700 0.019 0.000 1.710 33 N HA -0.231 4.885 4.740 0.628 0.000 0.213 33 N C 0.378 175.898 175.510 0.017 0.000 1.023 33 N CA 2.436 55.505 53.050 0.032 0.000 4.075 33 N CB -1.113 37.418 38.487 0.073 0.000 0.686 33 N HN 0.458 nan 8.380 nan 0.000 0.276 34 N N -0.579 118.141 118.700 0.033 0.000 2.348 34 N HA 0.227 5.344 4.740 0.628 0.000 0.183 34 N C -0.421 174.998 175.510 -0.152 0.000 1.094 34 N CA -0.008 53.064 53.050 0.036 0.000 0.885 34 N CB 0.382 38.939 38.487 0.117 0.000 1.065 34 N HN 0.427 nan 8.380 nan 0.000 0.472 35 L N 2.064 122.971 121.223 -0.527 0.000 2.260 35 L HA 0.299 5.015 4.340 0.628 0.000 0.289 35 L C -1.113 175.323 176.870 -0.722 0.000 1.057 35 L CA -0.391 53.962 54.840 -0.812 0.000 0.811 35 L CB 0.112 41.300 42.059 -1.453 0.000 1.184 35 L HN 0.112 nan 8.230 nan 0.000 0.429 36 H N 4.477 123.117 119.070 -0.718 0.000 2.495 36 H HA 0.550 5.482 4.556 0.627 0.000 0.348 36 H C -0.614 174.352 175.328 -0.603 0.000 1.113 36 H CA -0.454 55.168 56.048 -0.709 0.000 1.195 36 H CB 1.469 30.519 29.762 -1.187 0.000 1.521 36 H HN 0.525 nan 8.280 nan 0.000 0.509 37 I N 3.899 124.216 120.570 -0.422 0.000 2.365 37 I HA 0.181 4.727 4.170 0.628 0.000 0.291 37 I C -0.696 175.332 176.117 -0.147 0.000 1.004 37 I CA -0.629 60.409 61.300 -0.437 0.000 1.311 37 I CB 0.328 37.810 38.000 -0.864 0.000 1.401 37 I HN 0.565 nan 8.210 nan 0.000 0.491 38 Y N 4.092 124.289 120.300 -0.171 0.000 2.462 38 Y HA 0.713 5.639 4.550 0.627 0.000 0.346 38 Y C -1.215 174.691 175.900 0.010 0.000 0.976 38 Y CA -1.274 56.826 58.100 0.001 0.000 1.044 38 Y CB 1.179 39.713 38.460 0.123 0.000 1.230 38 Y HN 0.344 nan 8.280 nan 0.000 0.455 39 K N 3.145 123.629 120.400 0.139 0.000 2.244 39 K HA 0.563 5.259 4.320 0.628 0.000 0.260 39 K C -0.785 175.814 176.600 -0.003 0.000 0.951 39 K CA -0.808 55.450 56.287 -0.048 0.000 0.826 39 K CB 2.105 34.589 32.500 -0.026 0.000 1.108 39 K HN 0.936 nan 8.250 nan 0.000 0.433 40 T N -0.988 113.485 114.554 -0.136 0.000 2.916 40 T HA 0.680 5.407 4.350 0.628 0.000 0.292 40 T C -0.656 173.955 174.700 -0.150 0.000 1.064 40 T CA -0.757 61.370 62.100 0.044 0.000 1.011 40 T CB 0.691 69.734 68.868 0.290 0.000 1.152 40 T HN 0.273 nan 8.240 nan 0.000 0.510 41 F N -0.438 119.728 119.950 0.359 0.000 2.563 41 F HA 0.788 5.692 4.527 0.629 0.000 0.316 41 F C 0.715 176.600 175.800 0.143 0.000 1.076 41 F CA -0.588 57.576 58.000 0.274 0.000 0.921 41 F CB 2.796 41.889 39.000 0.155 0.000 1.209 41 F HN 1.102 nan 8.300 nan 0.000 0.462 42 G N 0.672 109.542 108.800 0.116 0.000 2.706 42 G HA2 0.571 4.908 3.960 0.628 0.000 0.297 42 G HA3 0.571 4.908 3.960 0.628 0.000 0.297 42 G C -2.167 172.442 174.900 -0.485 0.000 1.403 42 G CA -0.753 44.125 45.100 -0.369 0.000 0.954 42 G HN 0.469 nan 8.290 nan 0.000 0.500 43 V N 1.344 120.839 119.914 -0.699 0.000 2.383 43 V HA 0.629 5.125 4.120 0.628 0.000 0.275 43 V C -0.862 174.704 176.094 -0.880 0.000 1.036 43 V CA -0.225 61.764 62.300 -0.519 0.000 0.889 43 V CB 0.328 31.957 31.823 -0.322 0.000 0.985 43 V HN 0.526 nan 8.190 nan 0.000 0.459 44 F N 1.520 121.476 119.950 0.011 0.000 2.561 44 F HA 0.633 5.539 4.527 0.632 0.000 0.313 44 F C 0.892 176.765 175.800 0.122 0.000 1.126 44 F CA -0.380 57.628 58.000 0.014 0.000 0.918 44 F CB 2.065 41.015 39.000 -0.084 0.000 1.199 44 F HN 0.674 nan 8.300 nan 0.000 0.444 45 G N 1.580 110.501 108.800 0.202 0.000 2.356 45 G HA2 0.094 4.431 3.960 0.628 0.000 0.296 45 G HA3 0.094 4.431 3.960 0.628 0.000 0.296 45 G C 1.088 176.055 174.900 0.112 0.000 1.022 45 G CA 0.715 45.906 45.100 0.152 0.000 0.961 45 G HN 2.013 nan 8.290 nan 0.000 0.510 46 G N -1.481 107.348 108.800 0.047 0.000 2.162 46 G HA2 -0.277 4.059 3.960 0.628 0.000 0.260 46 G HA3 -0.277 4.059 3.960 0.628 0.000 0.260 46 G C 0.271 175.155 174.900 -0.027 0.000 0.976 46 G CA 1.478 46.578 45.100 0.000 0.000 0.655 46 G HN 1.270 nan 8.290 nan 0.000 0.533 47 K N 0.255 120.643 120.400 -0.021 0.000 2.375 47 K HA 0.526 5.223 4.320 0.628 0.000 0.249 47 K C -0.610 175.830 176.600 -0.267 0.000 0.942 47 K CA -0.767 55.418 56.287 -0.171 0.000 0.806 47 K CB 1.571 33.916 32.500 -0.258 0.000 1.227 47 K HN 0.170 nan 8.250 nan 0.000 0.430 48 E N 2.462 122.481 120.200 -0.302 0.000 2.259 48 E HA 0.189 4.916 4.350 0.628 0.000 0.281 48 E C -1.431 174.996 176.600 -0.289 0.000 1.027 48 E CA -0.398 55.884 56.400 -0.195 0.000 0.838 48 E CB 0.622 30.264 29.700 -0.097 0.000 1.066 48 E HN 0.353 nan 8.360 nan 0.000 0.401 49 Y N 0.987 121.373 120.300 0.142 0.000 2.562 49 Y HA 0.343 5.272 4.550 0.632 0.000 0.343 49 Y C 0.059 176.172 175.900 0.356 0.000 1.025 49 Y CA -0.809 57.424 58.100 0.222 0.000 1.082 49 Y CB 2.200 40.766 38.460 0.177 0.000 1.264 49 Y HN 0.484 nan 8.280 nan 0.000 0.478 50 S N 0.987 116.965 115.700 0.463 0.000 2.500 50 S HA 0.937 5.783 4.470 0.628 0.000 0.301 50 S C -1.040 173.624 174.600 0.105 0.000 1.092 50 S CA -0.711 57.581 58.200 0.154 0.000 1.030 50 S CB 1.568 64.757 63.200 -0.018 0.000 1.031 50 S HN 0.904 nan 8.310 nan 0.000 0.483 51 A N 3.040 125.863 122.820 0.004 0.000 2.342 51 A HA 0.726 5.422 4.320 0.628 0.000 0.323 51 A C -0.607 176.897 177.584 -0.134 0.000 1.125 51 A CA -0.989 50.993 52.037 -0.093 0.000 0.785 51 A CB 0.754 19.515 19.000 -0.399 0.000 1.221 51 A HN 0.838 nan 8.150 nan 0.000 0.463 52 N N 1.500 120.135 118.700 -0.107 0.000 2.422 52 N HA 0.500 5.617 4.740 0.628 0.000 0.266 52 N C -0.501 174.815 175.510 -0.322 0.000 1.007 52 N CA 0.008 52.935 53.050 -0.205 0.000 0.941 52 N CB 1.699 40.118 38.487 -0.113 0.000 1.115 52 N HN 0.530 nan 8.380 nan 0.000 0.492 53 S N 1.289 116.657 115.700 -0.554 0.000 2.806 53 S HA 0.672 5.518 4.470 0.628 0.000 0.315 53 S C -0.204 174.113 174.600 -0.471 0.000 1.127 53 S CA -0.672 57.177 58.200 -0.584 0.000 0.918 53 S CB 1.646 64.306 63.200 -0.899 0.000 1.240 53 S HN 0.388 nan 8.310 nan 0.000 0.552 54 M N 1.306 120.834 119.600 -0.119 0.000 2.593 54 M HA 0.542 5.399 4.480 0.628 0.000 0.290 54 M C -1.802 174.730 176.300 0.387 0.000 1.244 54 M CA -0.739 54.581 55.300 0.033 0.000 0.857 54 M CB 2.204 34.703 32.600 -0.169 0.000 1.738 54 M HN 0.856 nan 8.290 nan 0.000 0.461 55 Y N 0.261 120.664 120.300 0.171 0.000 2.553 55 Y HA 0.878 5.804 4.550 0.626 0.000 0.347 55 Y C -2.150 173.723 175.900 -0.045 0.000 1.019 55 Y CA -1.597 56.543 58.100 0.066 0.000 1.032 55 Y CB 1.321 39.730 38.460 -0.083 0.000 1.284 55 Y HN 0.599 nan 8.280 nan 0.000 0.466 56 L N 3.425 124.772 121.223 0.207 0.000 2.376 56 L HA 0.705 5.422 4.340 0.628 0.000 0.275 56 L C -1.414 175.506 176.870 0.084 0.000 0.987 56 L CA -0.826 54.041 54.840 0.046 0.000 0.828 56 L CB 1.727 43.825 42.059 0.065 0.000 1.249 56 L HN 0.687 nan 8.230 nan 0.000 0.409 57 V N 4.067 124.006 119.914 0.042 0.000 2.555 57 V HA 0.552 5.049 4.120 0.628 0.000 0.286 57 V C 0.662 176.780 176.094 0.041 0.000 1.044 57 V CA 0.251 62.532 62.300 -0.031 0.000 1.026 57 V CB 1.007 32.749 31.823 -0.134 0.000 0.981 57 V HN 0.942 nan 8.190 nan 0.000 0.480 58 T N 1.495 116.078 114.554 0.048 0.000 2.907 58 T HA 0.435 5.161 4.350 0.628 0.000 0.290 58 T C 0.633 175.372 174.700 0.065 0.000 1.066 58 T CA -0.896 61.256 62.100 0.087 0.000 1.012 58 T CB 1.759 70.704 68.868 0.128 0.000 1.184 58 T HN 0.471 nan 8.240 nan 0.000 0.522 59 K N 0.017 120.459 120.400 0.070 0.000 2.360 59 K HA 0.035 4.731 4.320 0.628 0.000 0.201 59 K C 1.207 177.838 176.600 0.053 0.000 1.046 59 K CA 0.766 57.087 56.287 0.057 0.000 0.945 59 K CB 0.060 32.591 32.500 0.052 0.000 0.750 59 K HN 0.331 nan 8.250 nan 0.000 0.464 60 K N 0.103 120.540 120.400 0.061 0.000 2.414 60 K HA 0.185 4.882 4.320 0.628 0.000 0.204 60 K C 0.292 176.925 176.600 0.055 0.000 1.026 60 K CA 0.175 56.497 56.287 0.059 0.000 1.108 60 K CB 1.480 34.022 32.500 0.071 0.000 0.855 60 K HN 0.282 nan 8.250 nan 0.000 0.517 61 G N 0.044 108.869 108.800 0.043 0.000 2.353 61 G HA2 -0.124 4.212 3.960 0.628 0.000 0.615 61 G HA3 -0.124 4.212 3.960 0.628 0.000 0.615 61 G C -1.448 173.452 174.900 0.001 0.000 1.280 61 G CA -0.975 44.136 45.100 0.019 0.000 1.000 61 G HN -0.117 nan 8.290 nan 0.000 0.516 62 V N -0.125 119.761 119.914 -0.047 0.000 2.472 62 V HA 0.619 5.115 4.120 0.628 0.000 0.290 62 V C 0.497 176.535 176.094 -0.094 0.000 1.037 62 V CA -0.694 61.549 62.300 -0.094 0.000 0.908 62 V CB 1.532 33.216 31.823 -0.231 0.000 0.985 62 V HN 0.859 nan 8.190 nan 0.000 0.454 63 V N 6.168 126.028 119.914 -0.089 0.000 2.370 63 V HA 0.413 4.909 4.120 0.628 0.000 0.283 63 V C -0.003 175.891 176.094 -0.334 0.000 1.023 63 V CA -0.479 61.686 62.300 -0.225 0.000 0.857 63 V CB 1.422 33.069 31.823 -0.293 0.000 0.985 63 V HN 0.599 nan 8.190 nan 0.000 0.443 64 L N 5.051 126.046 121.223 -0.381 0.000 2.326 64 L HA 0.520 5.236 4.340 0.628 0.000 0.278 64 L C -0.827 175.727 176.870 -0.526 0.000 1.092 64 L CA -0.140 54.528 54.840 -0.287 0.000 0.810 64 L CB 0.883 42.778 42.059 -0.273 0.000 1.153 64 L HN 0.499 nan 8.230 nan 0.000 0.439 65 F N 2.146 122.099 119.950 0.005 0.000 2.325 65 F HA 0.337 5.239 4.527 0.625 0.000 0.369 65 F C -0.092 175.686 175.800 -0.037 0.000 1.095 65 F CA -0.680 57.301 58.000 -0.031 0.000 1.082 65 F CB 0.589 39.544 39.000 -0.076 0.000 1.289 65 F HN 0.484 nan 8.300 nan 0.000 0.462 66 D N 0.218 120.645 120.400 0.045 0.000 10.822 66 D HA -0.115 4.901 4.640 0.628 0.000 0.356 66 D C -0.747 175.556 176.300 0.005 0.000 3.123 66 D CA 0.550 54.534 54.000 -0.026 0.000 2.621 66 D CB -0.030 40.727 40.800 -0.072 0.000 1.197 66 D HN 0.402 nan 8.370 nan 0.000 0.942 67 V N -3.381 116.536 119.914 0.005 0.000 3.019 67 V HA 0.805 5.301 4.120 0.628 0.000 0.317 67 V C -2.538 173.697 176.094 0.236 0.000 1.094 67 V CA -1.993 60.361 62.300 0.089 0.000 1.000 67 V CB 1.815 33.592 31.823 -0.078 0.000 1.060 67 V HN 0.359 nan 8.190 nan 0.000 0.443 68 P HA -0.030 nan 4.420 nan 0.000 0.265 68 P C -0.019 177.549 177.300 0.448 0.000 1.187 68 P CA 0.298 63.639 63.100 0.401 0.000 0.766 68 P CB 0.241 32.156 31.700 0.359 0.000 0.820 69 W N 2.979 124.398 121.300 0.198 0.000 2.342 69 W HA -0.109 4.927 4.660 0.626 0.000 0.297 69 W C 0.193 176.816 176.519 0.174 0.000 1.213 69 W CA 1.459 58.921 57.345 0.196 0.000 1.251 69 W CB -0.245 29.340 29.460 0.209 0.000 1.136 69 W HN 0.339 nan 8.180 nan 0.000 0.526 70 E N 0.847 121.250 120.200 0.339 0.000 2.115 70 E HA 0.026 4.753 4.350 0.628 0.000 0.282 70 E C 1.219 177.718 176.600 -0.168 0.000 0.987 70 E CA -0.129 56.320 56.400 0.082 0.000 0.797 70 E CB 1.182 30.902 29.700 0.033 0.000 1.086 70 E HN 0.303 nan 8.360 nan 0.000 0.397 71 K N 1.156 121.310 120.400 -0.409 0.000 2.211 71 K HA -0.149 4.548 4.320 0.628 0.000 0.204 71 K C 1.399 177.479 176.600 -0.868 0.000 1.047 71 K CA 1.596 57.176 56.287 -1.179 0.000 0.935 71 K CB -0.455 31.590 32.500 -0.758 0.000 0.728 71 K HN 0.266 nan 8.250 nan 0.000 0.452 72 V N -1.284 118.396 119.914 -0.390 0.000 3.186 72 V HA -0.133 4.363 4.120 0.628 0.000 0.270 72 V C 1.474 177.469 176.094 -0.166 0.000 1.149 72 V CA 1.246 63.409 62.300 -0.229 0.000 1.160 72 V CB -0.743 31.012 31.823 -0.114 0.000 0.758 72 V HN 0.351 nan 8.190 nan 0.000 0.516 73 Q N -1.709 117.988 119.800 -0.172 0.000 2.282 73 Q HA 0.256 4.972 4.340 0.628 0.000 0.206 73 Q C 1.536 177.518 176.000 -0.030 0.000 0.878 73 Q CA 0.024 55.820 55.803 -0.012 0.000 0.944 73 Q CB 0.155 28.970 28.738 0.129 0.000 1.100 73 Q HN 0.800 nan 8.270 nan 0.000 0.509 74 Y N 0.433 120.536 120.300 -0.328 0.000 2.114 74 Y HA -0.325 4.600 4.550 0.625 0.000 0.284 74 Y C 2.578 178.242 175.900 -0.393 0.000 1.143 74 Y CA 0.817 58.581 58.100 -0.561 0.000 1.135 74 Y CB 0.199 37.773 38.460 -1.477 0.000 0.980 74 Y HN 0.204 nan 8.280 nan 0.000 0.499 75 Q N 0.577 120.306 119.800 -0.119 0.000 2.084 75 Q HA -0.146 4.571 4.340 0.628 0.000 0.202 75 Q C 2.194 178.248 176.000 0.091 0.000 0.978 75 Q CA 1.962 57.852 55.803 0.145 0.000 0.844 75 Q CB -0.329 28.538 28.738 0.215 0.000 0.898 75 Q HN 0.233 nan 8.270 nan 0.000 0.426 76 S N 0.182 115.928 115.700 0.077 0.000 2.365 76 S HA -0.183 4.664 4.470 0.628 0.000 0.225 76 S C 1.665 176.335 174.600 0.116 0.000 1.039 76 S CA 1.347 59.641 58.200 0.156 0.000 1.033 76 S CB -0.557 62.814 63.200 0.285 0.000 0.887 76 S HN 0.458 nan 8.310 nan 0.000 0.447 77 L N 1.371 122.516 121.223 -0.131 0.000 2.046 77 L HA 0.012 4.729 4.340 0.628 0.000 0.208 77 L C 2.196 178.957 176.870 -0.182 0.000 1.077 77 L CA 1.713 56.325 54.840 -0.379 0.000 0.747 77 L CB -0.562 41.167 42.059 -0.550 0.000 0.896 77 L HN 0.295 nan 8.230 nan 0.000 0.432 78 M N -0.750 118.813 119.600 -0.062 0.000 2.108 78 M HA -0.224 4.633 4.480 0.628 0.000 0.261 78 M C 1.794 178.090 176.300 -0.006 0.000 1.066 78 M CA 1.885 57.178 55.300 -0.012 0.000 1.107 78 M CB -0.596 32.072 32.600 0.112 0.000 1.356 78 M HN 0.250 nan 8.290 nan 0.000 0.406 79 D N -0.253 120.168 120.400 0.036 0.000 2.117 79 D HA -0.120 4.897 4.640 0.628 0.000 0.197 79 D C 1.972 178.293 176.300 0.035 0.000 0.987 79 D CA 1.574 55.600 54.000 0.044 0.000 0.829 79 D CB -0.534 40.307 40.800 0.069 0.000 0.961 79 D HN 0.310 nan 8.370 nan 0.000 0.460 80 T N 0.954 115.546 114.554 0.063 0.000 2.746 80 T HA -0.052 4.675 4.350 0.628 0.000 0.267 80 T C 2.223 176.913 174.700 -0.017 0.000 1.039 80 T CA 0.526 62.673 62.100 0.079 0.000 1.142 80 T CB -0.180 68.841 68.868 0.255 0.000 0.866 80 T HN 0.146 nan 8.240 nan 0.000 0.444 81 I N 0.845 121.360 120.570 -0.092 0.000 2.226 81 I HA -0.166 4.380 4.170 0.628 0.000 0.245 81 I C 2.547 178.636 176.117 -0.047 0.000 1.100 81 I CA 1.100 62.317 61.300 -0.138 0.000 1.374 81 I CB -0.254 37.537 38.000 -0.349 0.000 1.057 81 I HN 0.123 nan 8.210 nan 0.000 0.413 82 K N 1.786 122.164 120.400 -0.037 0.000 2.057 82 K HA -0.230 4.467 4.320 0.628 0.000 0.207 82 K C 2.056 178.649 176.600 -0.012 0.000 1.049 82 K CA 1.729 58.012 56.287 -0.008 0.000 0.931 82 K CB -0.264 32.237 32.500 0.001 0.000 0.714 82 K HN 0.108 nan 8.250 nan 0.000 0.440 83 K N -0.036 120.350 120.400 -0.023 0.000 2.097 83 K HA -0.127 4.569 4.320 0.628 0.000 0.205 83 K C 2.344 178.900 176.600 -0.073 0.000 1.050 83 K CA 1.308 57.578 56.287 -0.029 0.000 0.938 83 K CB -0.099 32.392 32.500 -0.013 0.000 0.718 83 K HN 0.111 nan 8.250 nan 0.000 0.442 84 R N -0.805 119.602 120.500 -0.155 0.000 2.073 84 R HA -0.082 4.635 4.340 0.628 0.000 0.229 84 R C 1.412 177.461 176.300 -0.418 0.000 1.120 84 R CA 1.477 57.370 56.100 -0.346 0.000 0.967 84 R CB 0.094 30.049 30.300 -0.574 0.000 0.862 84 R HN 0.376 nan 8.270 nan 0.000 0.436 85 H N -1.768 117.299 119.070 -0.005 0.000 2.986 85 H HA 0.155 5.087 4.556 0.628 0.000 0.267 85 H C 0.188 175.519 175.328 0.004 0.000 1.072 85 H CA 0.007 56.058 56.048 0.005 0.000 1.202 85 H CB 0.677 30.429 29.762 -0.016 0.000 1.535 85 H HN 0.185 nan 8.280 nan 0.000 0.522 86 N N 0.690 119.436 118.700 0.076 0.000 2.741 86 N HA -0.172 4.944 4.740 0.628 0.000 0.250 86 N C -0.973 174.569 175.510 0.053 0.000 1.115 86 N CA 0.414 53.495 53.050 0.051 0.000 0.724 86 N CB -1.418 37.097 38.487 0.046 0.000 1.090 86 N HN 0.333 nan 8.380 nan 0.000 0.558 87 L N -0.145 121.113 121.223 0.060 0.000 2.388 87 L HA 0.674 5.390 4.340 0.628 0.000 0.264 87 L C -2.088 174.784 176.870 0.004 0.000 0.998 87 L CA -1.660 53.200 54.840 0.033 0.000 0.817 87 L CB 2.394 44.471 42.059 0.030 0.000 1.338 87 L HN -0.118 nan 8.230 nan 0.000 0.414 88 P HA 0.194 nan 4.420 nan 0.000 0.281 88 P C -0.790 176.493 177.300 -0.028 0.000 1.264 88 P CA -0.450 62.646 63.100 -0.006 0.000 0.824 88 P CB 1.467 33.173 31.700 0.010 0.000 1.092 89 V N 2.276 122.174 119.914 -0.027 0.000 2.521 89 V HA 0.017 4.513 4.120 0.628 0.000 0.286 89 V C 1.654 177.748 176.094 0.001 0.000 1.034 89 V CA 0.337 62.612 62.300 -0.042 0.000 1.045 89 V CB 0.756 32.566 31.823 -0.022 0.000 0.974 89 V HN 0.522 nan 8.190 nan 0.000 0.480 90 V N 1.866 121.777 119.914 -0.006 0.000 3.556 90 V HA 0.804 5.300 4.120 0.628 0.000 0.287 90 V C 0.460 176.587 176.094 0.054 0.000 1.422 90 V CA 0.591 62.913 62.300 0.036 0.000 1.038 90 V CB 0.206 32.064 31.823 0.059 0.000 0.850 90 V HN 0.940 nan 8.190 nan 0.000 0.437 91 A N -0.343 122.477 122.820 0.001 0.000 2.589 91 A HA 0.803 5.500 4.320 0.628 0.000 0.296 91 A C -1.357 176.135 177.584 -0.154 0.000 1.062 91 A CA -0.372 51.675 52.037 0.017 0.000 0.686 91 A CB 2.115 21.197 19.000 0.137 0.000 1.282 91 A HN 0.548 nan 8.150 nan 0.000 0.404 92 V N 1.726 121.513 119.914 -0.213 0.000 2.525 92 V HA 0.568 5.065 4.120 0.628 0.000 0.299 92 V C -1.369 174.561 176.094 -0.274 0.000 1.034 92 V CA -0.278 61.805 62.300 -0.362 0.000 0.863 92 V CB 1.254 32.679 31.823 -0.664 0.000 0.999 92 V HN 0.709 nan 8.190 nan 0.000 0.423 93 F N 2.955 122.667 119.950 -0.396 0.000 2.436 93 F HA 0.778 5.681 4.527 0.627 0.000 0.340 93 F C 0.590 176.323 175.800 -0.111 0.000 1.113 93 F CA -0.521 57.353 58.000 -0.211 0.000 1.022 93 F CB 1.853 40.686 39.000 -0.279 0.000 1.128 93 F HN 0.546 nan 8.300 nan 0.000 0.466 94 A N 1.343 124.215 122.820 0.088 0.000 2.292 94 A HA 0.514 5.211 4.320 0.628 0.000 0.319 94 A C 0.711 178.361 177.584 0.109 0.000 1.206 94 A CA -0.153 51.914 52.037 0.050 0.000 0.835 94 A CB 0.463 19.462 19.000 -0.002 0.000 1.164 94 A HN 0.869 nan 8.150 nan 0.000 0.505 95 T N -0.912 113.692 114.554 0.085 0.000 3.081 95 T HA 0.275 5.002 4.350 0.628 0.000 0.250 95 T C 0.547 175.383 174.700 0.226 0.000 1.100 95 T CA 1.015 63.200 62.100 0.142 0.000 1.038 95 T CB -0.509 68.436 68.868 0.128 0.000 0.962 95 T HN 1.062 nan 8.240 nan 0.000 0.516 96 H N -1.108 117.979 119.070 0.029 0.000 2.865 96 H HA 0.315 5.242 4.556 0.619 0.000 0.265 96 H C 0.442 175.783 175.328 0.021 0.000 1.477 96 H CA 0.018 56.074 56.048 0.014 0.000 1.157 96 H CB 0.556 30.307 29.762 -0.018 0.000 1.858 96 H HN 0.060 nan 8.280 nan 0.000 0.594 97 S N -1.039 114.722 115.700 0.100 0.000 2.527 97 S HA 0.041 4.888 4.470 0.628 0.000 0.222 97 S C 0.317 174.975 174.600 0.097 0.000 0.985 97 S CA -0.054 58.208 58.200 0.103 0.000 0.921 97 S CB -0.877 62.473 63.200 0.250 0.000 0.772 97 S HN 0.571 nan 8.310 nan 0.000 0.529 98 H N 1.365 120.420 119.070 -0.025 0.000 2.745 98 H HA 0.137 5.069 4.556 0.626 0.000 0.373 98 H C 0.633 175.927 175.328 -0.057 0.000 1.226 98 H CA -0.262 55.770 56.048 -0.026 0.000 1.435 98 H CB 0.470 30.246 29.762 0.023 0.000 1.461 98 H HN 0.160 nan 8.280 nan 0.000 0.616 99 D N 0.492 120.984 120.400 0.153 0.000 2.182 99 D HA -0.163 4.853 4.640 0.628 0.000 0.201 99 D C 1.352 177.731 176.300 0.132 0.000 0.986 99 D CA 1.319 55.429 54.000 0.184 0.000 0.847 99 D CB -0.230 40.738 40.800 0.280 0.000 0.942 99 D HN 0.649 nan 8.370 nan 0.000 0.467 100 D N -0.546 119.772 120.400 -0.136 0.000 2.340 100 D HA -0.041 4.976 4.640 0.628 0.000 0.220 100 D C 1.356 177.483 176.300 -0.287 0.000 1.039 100 D CA 0.170 53.877 54.000 -0.488 0.000 0.866 100 D CB 0.467 40.495 40.800 -1.288 0.000 0.913 100 D HN 0.064 nan 8.370 nan 0.000 0.523 101 R N 0.492 120.874 120.500 -0.198 0.000 2.242 101 R HA 0.383 5.099 4.340 0.628 0.000 0.138 101 R C 2.166 178.409 176.300 -0.094 0.000 2.004 101 R CA 0.751 56.722 56.100 -0.215 0.000 1.618 101 R CB -1.255 28.763 30.300 -0.469 0.000 1.371 101 R HN 0.116 nan 8.270 nan 0.000 0.480 102 A N 1.163 123.941 122.820 -0.069 0.000 1.930 102 A HA 0.136 4.832 4.320 0.628 0.000 0.217 102 A C 1.351 178.979 177.584 0.073 0.000 1.175 102 A CA 1.976 54.012 52.037 -0.001 0.000 0.627 102 A CB -0.987 18.027 19.000 0.023 0.000 0.815 102 A HN 0.619 nan 8.150 nan 0.000 0.443 103 G N -0.426 108.450 108.800 0.126 0.000 2.596 103 G HA2 -0.321 4.016 3.960 0.628 0.000 0.295 103 G HA3 -0.321 4.016 3.960 0.628 0.000 0.295 103 G C -0.094 174.960 174.900 0.257 0.000 1.240 103 G CA 0.533 45.786 45.100 0.255 0.000 0.985 103 G HN 0.814 nan 8.290 nan 0.000 0.555 104 D N 0.955 121.583 120.400 0.380 0.000 2.485 104 D HA 0.490 5.506 4.640 0.628 0.000 0.229 104 D C 1.718 178.217 176.300 0.331 0.000 1.101 104 D CA -0.386 53.806 54.000 0.319 0.000 0.906 104 D CB 0.113 41.104 40.800 0.319 0.000 1.019 104 D HN 0.374 nan 8.370 nan 0.000 0.516 105 L N 2.248 123.612 121.223 0.235 0.000 2.456 105 L HA -0.119 4.598 4.340 0.628 0.000 0.224 105 L C 2.351 179.363 176.870 0.235 0.000 1.148 105 L CA 0.807 55.795 54.840 0.246 0.000 0.825 105 L CB -0.373 41.759 42.059 0.122 0.000 0.937 105 L HN 0.376 nan 8.230 nan 0.000 0.450 106 S N 0.007 115.819 115.700 0.187 0.000 2.399 106 S HA -0.263 4.584 4.470 0.628 0.000 0.231 106 S C 1.935 176.597 174.600 0.103 0.000 1.022 106 S CA 0.850 59.123 58.200 0.122 0.000 0.983 106 S CB -0.792 62.467 63.200 0.098 0.000 0.803 106 S HN 0.462 nan 8.310 nan 0.000 0.480 107 F N 1.840 121.780 119.950 -0.016 0.000 2.095 107 F HA -0.054 4.849 4.527 0.625 0.000 0.298 107 F C 1.613 177.213 175.800 -0.333 0.000 1.104 107 F CA 1.588 59.472 58.000 -0.195 0.000 1.232 107 F CB -0.382 38.462 39.000 -0.259 0.000 0.987 107 F HN 0.206 nan 8.300 nan 0.000 0.475 108 F N 0.267 120.286 119.950 0.114 0.000 2.219 108 F HA -0.071 4.831 4.527 0.625 0.000 0.294 108 F C 2.233 177.981 175.800 -0.087 0.000 1.086 108 F CA 0.885 58.872 58.000 -0.021 0.000 1.330 108 F CB -1.167 37.842 39.000 0.016 0.000 1.047 108 F HN -0.097 nan 8.300 nan 0.000 0.495 109 N N 0.684 119.449 118.700 0.109 0.000 2.104 109 N HA -0.184 4.932 4.740 0.628 0.000 0.190 109 N C 1.422 176.910 175.510 -0.037 0.000 1.024 109 N CA 1.339 54.401 53.050 0.020 0.000 0.853 109 N CB -0.742 37.754 38.487 0.016 0.000 1.008 109 N HN 0.221 nan 8.380 nan 0.000 0.424 110 N N 0.910 119.564 118.700 -0.077 0.000 2.289 110 N HA -0.075 5.041 4.740 0.628 0.000 0.184 110 N C 0.938 176.363 175.510 -0.142 0.000 1.016 110 N CA 0.825 53.808 53.050 -0.112 0.000 0.872 110 N CB -0.054 38.351 38.487 -0.137 0.000 0.973 110 N HN 0.396 nan 8.380 nan 0.000 0.433 111 K N -0.325 119.962 120.400 -0.188 0.000 2.458 111 K HA 0.180 4.877 4.320 0.628 0.000 0.194 111 K C 0.719 177.272 176.600 -0.078 0.000 1.024 111 K CA 0.281 56.467 56.287 -0.168 0.000 1.108 111 K CB 0.324 32.667 32.500 -0.262 0.000 0.846 111 K HN 0.160 nan 8.250 nan 0.000 0.518 112 G N 1.970 110.739 108.800 -0.052 0.000 2.153 112 G HA2 -0.276 4.061 3.960 0.628 0.000 0.252 112 G HA3 -0.276 4.061 3.960 0.628 0.000 0.252 112 G C 0.087 174.984 174.900 -0.005 0.000 0.994 112 G CA -0.124 44.959 45.100 -0.028 0.000 0.698 112 G HN 0.282 nan 8.290 nan 0.000 0.521 113 I N 1.086 121.670 120.570 0.022 0.000 2.396 113 I HA 0.183 4.729 4.170 0.628 0.000 0.289 113 I C 1.005 177.129 176.117 0.012 0.000 1.056 113 I CA -0.398 60.932 61.300 0.051 0.000 1.365 113 I CB 0.802 38.888 38.000 0.144 0.000 1.407 113 I HN -0.013 nan 8.210 nan 0.000 0.509 114 K N 5.061 125.453 120.400 -0.013 0.000 2.484 114 K HA 0.113 4.810 4.320 0.628 0.000 0.280 114 K C 0.151 176.651 176.600 -0.168 0.000 1.013 114 K CA 0.132 56.352 56.287 -0.112 0.000 1.029 114 K CB 0.311 32.778 32.500 -0.056 0.000 0.902 114 K HN 0.667 nan 8.250 nan 0.000 0.481 115 T N 0.011 114.378 114.554 -0.312 0.000 2.885 115 T HA 0.487 5.213 4.350 0.628 0.000 0.285 115 T C -0.906 173.467 174.700 -0.546 0.000 1.019 115 T CA -0.837 61.082 62.100 -0.303 0.000 1.010 115 T CB 0.651 69.416 68.868 -0.171 0.000 1.022 115 T HN 0.335 nan 8.240 nan 0.000 0.466 116 Y N 0.341 120.327 120.300 -0.523 0.000 2.373 116 Y HA 0.717 5.642 4.550 0.626 0.000 0.336 116 Y C 0.134 175.830 175.900 -0.339 0.000 0.979 116 Y CA -0.796 56.946 58.100 -0.596 0.000 1.080 116 Y CB 2.211 39.822 38.460 -1.415 0.000 1.190 116 Y HN 1.220 nan 8.280 nan 0.000 0.446 117 A N 1.002 123.780 122.820 -0.071 0.000 2.606 117 A HA 0.720 5.417 4.320 0.628 0.000 0.293 117 A C -0.317 177.264 177.584 -0.005 0.000 1.082 117 A CA -0.719 51.310 52.037 -0.012 0.000 0.685 117 A CB 0.778 19.759 19.000 -0.032 0.000 1.284 117 A HN 0.684 nan 8.150 nan 0.000 0.408 118 T N -0.741 113.814 114.554 0.001 0.000 2.813 118 T HA 0.482 5.208 4.350 0.628 0.000 0.297 118 T C 1.474 176.120 174.700 -0.091 0.000 1.036 118 T CA 0.284 62.360 62.100 -0.040 0.000 1.044 118 T CB 0.974 69.796 68.868 -0.077 0.000 0.993 118 T HN 1.810 nan 8.240 nan 0.000 0.535 119 A N 1.624 124.379 122.820 -0.109 0.000 1.917 119 A HA -0.109 4.587 4.320 0.628 0.000 0.219 119 A C 2.402 179.871 177.584 -0.192 0.000 1.182 119 A CA 1.298 53.259 52.037 -0.127 0.000 0.633 119 A CB -0.712 18.217 19.000 -0.117 0.000 0.819 119 A HN 0.815 nan 8.150 nan 0.000 0.448 120 K N -0.707 119.529 120.400 -0.274 0.000 2.057 120 K HA -0.098 4.598 4.320 0.628 0.000 0.207 120 K C 2.096 178.385 176.600 -0.519 0.000 1.049 120 K CA 1.807 57.824 56.287 -0.450 0.000 0.931 120 K CB -1.080 31.107 32.500 -0.523 0.000 0.714 120 K HN 0.508 nan 8.250 nan 0.000 0.440 121 T N 2.079 116.459 114.554 -0.291 0.000 2.746 121 T HA -0.080 4.646 4.350 0.628 0.000 0.267 121 T C 1.658 176.325 174.700 -0.056 0.000 1.039 121 T CA 1.161 63.181 62.100 -0.132 0.000 1.142 121 T CB -0.163 68.690 68.868 -0.025 0.000 0.866 121 T HN 0.182 nan 8.240 nan 0.000 0.444 122 N N 1.090 119.744 118.700 -0.076 0.000 2.166 122 N HA -0.072 5.044 4.740 0.628 0.000 0.186 122 N C 1.895 177.396 175.510 -0.015 0.000 1.019 122 N CA 1.019 54.049 53.050 -0.034 0.000 0.856 122 N CB -0.233 38.223 38.487 -0.051 0.000 0.993 122 N HN 0.562 nan 8.380 nan 0.000 0.426 123 E N -0.234 119.920 120.200 -0.076 0.000 2.110 123 E HA -0.089 4.638 4.350 0.628 0.000 0.193 123 E C 1.744 178.427 176.600 0.139 0.000 0.988 123 E CA 0.746 57.130 56.400 -0.027 0.000 0.804 123 E CB -0.158 29.468 29.700 -0.122 0.000 0.745 123 E HN 0.422 nan 8.360 nan 0.000 0.458 124 F N 0.515 120.463 119.950 -0.002 0.000 2.146 124 F HA -0.165 4.361 4.527 -0.001 0.000 0.298 124 F C 2.212 178.029 175.800 0.030 0.000 1.096 124 F CA 0.190 58.199 58.000 0.015 0.000 1.275 124 F CB -0.071 38.936 39.000 0.012 0.000 1.008 124 F HN 0.002 nan 8.300 nan 0.000 0.480 125 L N 0.174 121.532 121.223 0.224 0.000 2.012 125 L HA -0.263 4.453 4.340 0.628 0.000 0.210 125 L C 2.424 179.358 176.870 0.108 0.000 1.073 125 L CA 1.332 56.257 54.840 0.141 0.000 0.748 125 L CB -0.564 41.554 42.059 0.098 0.000 0.891 125 L HN 0.025 nan 8.230 nan 0.000 0.431 126 K N 0.867 121.321 120.400 0.091 0.000 2.026 126 K HA -0.234 4.463 4.320 0.628 0.000 0.208 126 K C 2.064 178.709 176.600 0.075 0.000 1.048 126 K CA 1.596 57.923 56.287 0.067 0.000 0.929 126 K CB -0.173 32.355 32.500 0.047 0.000 0.713 126 K HN -0.077 nan 8.250 nan 0.000 0.439 127 K N 0.846 121.306 120.400 0.101 0.000 2.103 127 K HA -0.134 4.563 4.320 0.628 0.000 0.207 127 K C 0.777 177.419 176.600 0.070 0.000 1.048 127 K CA 2.072 58.413 56.287 0.091 0.000 0.930 127 K CB -0.325 32.252 32.500 0.128 0.000 0.716 127 K HN 0.200 nan 8.250 nan 0.000 0.444 128 D N -0.940 119.509 120.400 0.081 0.000 2.340 128 D HA 0.146 5.162 4.640 0.628 0.000 0.220 128 D C 0.547 176.884 176.300 0.062 0.000 1.039 128 D CA 0.910 54.950 54.000 0.066 0.000 0.866 128 D CB 0.330 41.176 40.800 0.076 0.000 0.913 128 D HN 0.445 nan 8.370 nan 0.000 0.523 129 G N 1.014 109.850 108.800 0.060 0.000 2.147 129 G HA2 -0.308 4.029 3.960 0.628 0.000 0.244 129 G HA3 -0.308 4.029 3.960 0.628 0.000 0.244 129 G C 0.260 175.195 174.900 0.059 0.000 1.005 129 G CA 0.083 45.215 45.100 0.052 0.000 0.713 129 G HN 0.323 nan 8.290 nan 0.000 0.515 130 K N -0.135 120.307 120.400 0.070 0.000 2.185 130 K HA 0.793 5.489 4.320 0.628 0.000 0.240 130 K C 0.710 177.352 176.600 0.069 0.000 0.983 130 K CA -0.328 56.005 56.287 0.078 0.000 0.873 130 K CB 1.545 34.102 32.500 0.096 0.000 1.118 130 K HN 0.526 nan 8.250 nan 0.000 0.441 131 A N 1.091 123.956 122.820 0.075 0.000 2.483 131 A HA 0.206 4.902 4.320 0.628 0.000 0.238 131 A C 0.254 177.869 177.584 0.051 0.000 1.070 131 A CA -0.033 52.040 52.037 0.061 0.000 0.770 131 A CB -0.223 18.822 19.000 0.075 0.000 1.008 131 A HN 0.721 nan 8.150 nan 0.000 0.497 132 T N -0.202 114.367 114.554 0.025 0.000 2.936 132 T HA 0.639 5.365 4.350 0.628 0.000 0.282 132 T C 0.467 175.152 174.700 -0.024 0.000 1.003 132 T CA -0.046 62.056 62.100 0.003 0.000 1.005 132 T CB 0.974 69.837 68.868 -0.008 0.000 1.097 132 T HN 1.299 nan 8.240 nan 0.000 0.532 133 S N 0.070 115.735 115.700 -0.058 0.000 2.600 133 S HA 0.261 5.108 4.470 0.628 0.000 0.265 133 S C 1.340 175.855 174.600 -0.142 0.000 1.325 133 S CA -0.006 58.123 58.200 -0.117 0.000 1.002 133 S CB 0.431 63.534 63.200 -0.161 0.000 0.921 133 S HN 1.054 nan 8.310 nan 0.000 0.554 134 T N -2.109 112.321 114.554 -0.206 0.000 3.057 134 T HA 0.221 4.948 4.350 0.628 0.000 0.254 134 T C 0.026 174.566 174.700 -0.268 0.000 1.094 134 T CA -0.056 61.925 62.100 -0.199 0.000 1.088 134 T CB -0.250 68.514 68.868 -0.174 0.000 0.934 134 T HN 0.660 nan 8.240 nan 0.000 0.497 135 E N 1.221 121.165 120.200 -0.427 0.000 2.256 135 E HA 0.509 5.235 4.350 0.628 0.000 0.267 135 E C -0.916 175.510 176.600 -0.290 0.000 0.892 135 E CA -1.027 55.100 56.400 -0.456 0.000 0.775 135 E CB 1.961 31.080 29.700 -0.968 0.000 1.207 135 E HN 0.140 nan 8.360 nan 0.000 0.420 136 I N 2.444 122.942 120.570 -0.120 0.000 2.339 136 I HA 0.327 4.873 4.170 0.628 0.000 0.290 136 I C 0.685 176.846 176.117 0.073 0.000 0.994 136 I CA -0.819 60.461 61.300 -0.032 0.000 1.191 136 I CB 0.427 38.410 38.000 -0.028 0.000 1.343 136 I HN 0.459 nan 8.210 nan 0.000 0.458 137 I N 6.293 126.925 120.570 0.105 0.000 2.618 137 I HA -0.008 4.539 4.170 0.628 0.000 0.284 137 I C 0.773 176.974 176.117 0.140 0.000 1.146 137 I CA 0.124 61.539 61.300 0.192 0.000 1.425 137 I CB 0.232 38.358 38.000 0.211 0.000 1.383 137 I HN 0.378 nan 8.210 nan 0.000 0.562 138 K N 5.596 126.098 120.400 0.170 0.000 2.268 138 K HA 0.239 4.936 4.320 0.628 0.000 0.276 138 K C 0.001 176.677 176.600 0.127 0.000 1.080 138 K CA -0.498 55.861 56.287 0.120 0.000 0.910 138 K CB 0.872 33.440 32.500 0.112 0.000 1.163 138 K HN 0.639 nan 8.250 nan 0.000 0.465 139 T N -1.011 113.607 114.554 0.106 0.000 2.919 139 T HA 0.282 5.009 4.350 0.628 0.000 0.302 139 T C 1.227 175.991 174.700 0.107 0.000 1.031 139 T CA 0.134 62.309 62.100 0.124 0.000 1.127 139 T CB 1.175 70.127 68.868 0.141 0.000 0.952 139 T HN 0.840 nan 8.240 nan 0.000 0.540 140 G N 1.764 110.631 108.800 0.112 0.000 2.179 140 G HA2 -0.228 4.108 3.960 0.628 0.000 0.260 140 G HA3 -0.228 4.108 3.960 0.628 0.000 0.260 140 G C -0.020 174.924 174.900 0.073 0.000 0.977 140 G CA 0.240 45.394 45.100 0.090 0.000 0.641 140 G HN 0.890 nan 8.290 nan 0.000 0.533 141 K N 0.908 121.352 120.400 0.074 0.000 2.221 141 K HA 0.479 5.176 4.320 0.628 0.000 0.258 141 K C -2.767 173.851 176.600 0.030 0.000 0.944 141 K CA -2.143 54.175 56.287 0.050 0.000 0.823 141 K CB 2.177 34.709 32.500 0.053 0.000 1.113 141 K HN -0.062 nan 8.250 nan 0.000 0.431 142 P HA -0.070 nan 4.420 nan 0.000 0.265 142 P C -1.338 175.881 177.300 -0.135 0.000 1.193 142 P CA 0.241 63.296 63.100 -0.075 0.000 0.765 142 P CB 0.196 31.856 31.700 -0.067 0.000 0.823 143 Y N 3.583 123.603 120.300 -0.467 0.000 2.335 143 Y HA 0.453 5.380 4.550 0.629 0.000 0.338 143 Y C 0.177 175.689 175.900 -0.646 0.000 0.977 143 Y CA -0.618 57.131 58.100 -0.585 0.000 1.114 143 Y CB 1.351 39.306 38.460 -0.842 0.000 1.182 143 Y HN 0.231 nan 8.280 nan 0.000 0.463 144 R N 7.042 127.190 120.500 -0.586 0.000 2.439 144 R HA 0.636 5.353 4.340 0.628 0.000 0.310 144 R C -1.714 174.470 176.300 -0.194 0.000 0.955 144 R CA -0.917 55.019 56.100 -0.275 0.000 0.853 144 R CB 2.180 32.361 30.300 -0.199 0.000 1.171 144 R HN 0.777 nan 8.270 nan 0.000 0.449 145 I N -0.229 120.381 120.570 0.066 0.000 2.644 145 I HA 0.385 4.931 4.170 0.628 0.000 0.291 145 I C 0.498 176.704 176.117 0.149 0.000 1.180 145 I CA 0.064 61.455 61.300 0.153 0.000 1.040 145 I CB 2.089 40.309 38.000 0.367 0.000 1.255 145 I HN 0.798 nan 8.210 nan 0.000 0.422 146 G N 4.707 113.568 108.800 0.102 0.000 2.379 146 G HA2 -0.059 4.278 3.960 0.628 0.000 0.297 146 G HA3 -0.059 4.278 3.960 0.628 0.000 0.297 146 G C 1.075 176.027 174.900 0.085 0.000 1.004 146 G CA 0.647 45.800 45.100 0.089 0.000 0.921 146 G HN 2.237 nan 8.290 nan 0.000 0.511 147 G N -2.037 106.805 108.800 0.069 0.000 2.159 147 G HA2 -0.217 4.119 3.960 0.628 0.000 0.256 147 G HA3 -0.217 4.119 3.960 0.628 0.000 0.256 147 G C 0.127 175.079 174.900 0.087 0.000 0.977 147 G CA 0.936 46.072 45.100 0.060 0.000 0.652 147 G HN 0.898 nan 8.290 nan 0.000 0.531 148 E N 0.100 120.382 120.200 0.137 0.000 2.249 148 E HA 0.682 5.408 4.350 0.628 0.000 0.263 148 E C -0.180 176.541 176.600 0.201 0.000 0.950 148 E CA -0.616 55.913 56.400 0.214 0.000 0.827 148 E CB 2.009 31.892 29.700 0.306 0.000 1.220 148 E HN 0.479 nan 8.360 nan 0.000 0.411 149 E N 1.172 121.517 120.200 0.242 0.000 2.331 149 E HA 0.516 5.243 4.350 0.628 0.000 0.275 149 E C -1.521 175.201 176.600 0.204 0.000 0.895 149 E CA -0.523 55.933 56.400 0.093 0.000 0.753 149 E CB 1.217 30.928 29.700 0.017 0.000 1.216 149 E HN 0.367 nan 8.360 nan 0.000 0.434 150 F N 0.688 120.617 119.950 -0.036 0.000 2.741 150 F HA 0.699 5.601 4.527 0.625 0.000 0.313 150 F C -1.826 173.874 175.800 -0.167 0.000 1.153 150 F CA -1.124 56.717 58.000 -0.266 0.000 0.931 150 F CB 1.271 39.911 39.000 -0.600 0.000 1.335 150 F HN 0.150 nan 8.300 nan 0.000 0.460 151 V N 2.289 122.194 119.914 -0.015 0.000 2.569 151 V HA 0.666 5.162 4.120 0.628 0.000 0.301 151 V C -1.574 174.567 176.094 0.077 0.000 1.044 151 V CA -0.672 61.659 62.300 0.052 0.000 0.874 151 V CB 1.788 33.694 31.823 0.138 0.000 1.002 151 V HN 0.841 nan 8.190 nan 0.000 0.424 152 V N 6.609 126.591 119.914 0.113 0.000 2.432 152 V HA 0.491 4.987 4.120 0.628 0.000 0.271 152 V C -0.098 176.083 176.094 0.144 0.000 1.046 152 V CA -0.181 62.194 62.300 0.125 0.000 0.945 152 V CB 1.191 33.139 31.823 0.207 0.000 0.992 152 V HN 0.845 nan 8.190 nan 0.000 0.471 153 D N 3.414 123.898 120.400 0.140 0.000 2.362 153 D HA 0.368 5.385 4.640 0.628 0.000 0.247 153 D C -0.901 175.513 176.300 0.190 0.000 1.050 153 D CA -0.290 53.809 54.000 0.165 0.000 0.839 153 D CB 2.318 43.231 40.800 0.188 0.000 1.283 153 D HN 0.401 nan 8.370 nan 0.000 0.477 154 F N 2.858 122.836 119.950 0.048 0.000 2.361 154 F HA 0.284 5.192 4.527 0.635 0.000 0.364 154 F C 0.283 176.096 175.800 0.022 0.000 1.120 154 F CA -0.492 57.523 58.000 0.025 0.000 1.102 154 F CB 0.549 39.554 39.000 0.007 0.000 1.183 154 F HN 0.285 nan 8.300 nan 0.000 0.476 155 L N 5.475 126.359 121.223 -0.564 0.000 2.640 155 L HA 0.495 5.212 4.340 0.628 0.000 0.230 155 L C 0.837 177.356 176.870 -0.586 0.000 1.123 155 L CA 0.358 54.958 54.840 -0.400 0.000 0.900 155 L CB -0.516 41.435 42.059 -0.179 0.000 1.146 155 L HN 0.884 nan 8.230 nan 0.000 0.484 156 G N 0.042 108.073 108.800 -1.282 0.000 2.355 156 G HA2 -0.067 4.270 3.960 0.628 0.000 0.619 156 G HA3 -0.067 4.270 3.960 0.628 0.000 0.619 156 G C -1.109 173.423 174.900 -0.612 0.000 1.337 156 G CA -0.964 43.648 45.100 -0.814 0.000 0.993 156 G HN 0.014 nan 8.290 nan 0.000 0.599 157 E N -0.404 119.689 120.200 -0.179 0.000 2.373 157 E HA 0.542 5.268 4.350 0.628 0.000 0.263 157 E C 0.921 177.392 176.600 -0.215 0.000 1.073 157 E CA 0.350 56.698 56.400 -0.087 0.000 0.894 157 E CB 1.521 31.235 29.700 0.022 0.000 1.008 157 E HN 1.076 nan 8.360 nan 0.000 0.420 158 G N 0.578 109.140 108.800 -0.397 0.000 3.504 158 G HA2 -0.144 4.193 3.960 0.628 0.000 0.157 158 G HA3 -0.144 4.193 3.960 0.628 0.000 0.157 158 G C 0.620 174.719 174.900 -1.335 0.000 1.245 158 G CA 0.151 44.716 45.100 -0.891 0.000 1.410 158 G HN 0.660 nan 8.290 nan 0.000 0.731 159 H N 1.359 119.327 119.070 -1.837 0.000 2.353 159 H HA 0.101 5.038 4.556 0.635 0.000 0.298 159 H C 1.309 176.254 175.328 -0.638 0.000 1.103 159 H CA 2.789 58.035 56.048 -1.337 0.000 1.293 159 H CB -0.093 29.168 29.762 -0.834 0.000 1.372 159 H HN 0.610 nan 8.280 nan 0.000 0.501 160 T N -4.693 109.477 114.554 -0.639 0.000 2.804 160 T HA 0.650 5.377 4.350 0.628 0.000 0.290 160 T C 1.106 175.712 174.700 -0.157 0.000 1.099 160 T CA -0.492 61.366 62.100 -0.402 0.000 1.011 160 T CB 1.102 69.733 68.868 -0.394 0.000 1.291 160 T HN 0.168 nan 8.240 nan 0.000 0.523 161 A N 0.378 123.233 122.820 0.058 0.000 2.066 161 A HA 0.088 4.785 4.320 0.628 0.000 0.218 161 A C 1.640 179.325 177.584 0.169 0.000 1.157 161 A CA 1.441 53.566 52.037 0.146 0.000 0.670 161 A CB -0.722 18.420 19.000 0.237 0.000 0.804 161 A HN 0.906 nan 8.150 nan 0.000 0.453 162 D N -0.156 120.328 120.400 0.139 0.000 2.398 162 D HA -0.042 4.975 4.640 0.628 0.000 0.210 162 D C 0.010 176.409 176.300 0.166 0.000 1.094 162 D CA -0.316 53.711 54.000 0.045 0.000 0.839 162 D CB -1.259 39.475 40.800 -0.111 0.000 0.963 162 D HN 0.685 nan 8.370 nan 0.000 0.506 163 N N 1.018 119.782 118.700 0.107 0.000 2.412 163 N HA 0.147 5.264 4.740 0.628 0.000 0.254 163 N C 0.283 175.895 175.510 0.171 0.000 1.232 163 N CA -0.396 52.685 53.050 0.050 0.000 0.880 163 N CB 1.461 39.840 38.487 -0.180 0.000 1.076 163 N HN 0.020 nan 8.380 nan 0.000 0.458 164 V N -0.901 119.113 119.914 0.166 0.000 3.074 164 V HA 0.753 5.249 4.120 0.628 0.000 0.314 164 V C 0.251 176.393 176.094 0.079 0.000 1.117 164 V CA -1.048 61.351 62.300 0.164 0.000 1.014 164 V CB 1.263 33.211 31.823 0.210 0.000 1.057 164 V HN 0.622 nan 8.190 nan 0.000 0.438 165 V N -0.105 119.835 119.914 0.044 0.000 3.019 165 V HA 0.938 5.434 4.120 0.628 0.000 0.317 165 V C -0.457 175.598 176.094 -0.065 0.000 1.094 165 V CA -0.772 61.511 62.300 -0.029 0.000 1.000 165 V CB 1.791 33.569 31.823 -0.075 0.000 1.060 165 V HN 0.924 nan 8.190 nan 0.000 0.443 166 V N 2.596 122.403 119.914 -0.179 0.000 2.483 166 V HA 0.390 4.887 4.120 0.628 0.000 0.297 166 V C -0.669 175.149 176.094 -0.461 0.000 1.027 166 V CA -0.368 61.704 62.300 -0.380 0.000 0.855 166 V CB 1.593 32.996 31.823 -0.700 0.000 0.995 166 V HN 1.070 nan 8.190 nan 0.000 0.424 167 W N 6.086 127.031 121.300 -0.592 0.000 2.433 167 W HA 0.627 5.663 4.660 0.626 0.000 0.315 167 W C -1.854 174.350 176.519 -0.526 0.000 1.087 167 W CA -0.889 56.186 57.345 -0.450 0.000 1.205 167 W CB 1.522 30.877 29.460 -0.174 0.000 1.288 167 W HN 0.505 nan 8.180 nan 0.000 0.504 168 F N 8.181 127.656 119.950 -0.792 0.000 2.307 168 F HA 0.243 5.146 4.527 0.628 0.000 0.369 168 F C -1.322 173.895 175.800 -0.971 0.000 1.076 168 F CA -2.167 55.453 58.000 -0.634 0.000 1.149 168 F CB 0.731 39.492 39.000 -0.398 0.000 1.410 168 F HN 0.187 nan 8.300 nan 0.000 0.481 169 P HA -0.194 nan 4.420 nan 0.000 0.218 169 P C 1.133 178.272 177.300 -0.267 0.000 1.149 169 P CA 1.370 64.126 63.100 -0.574 0.000 0.817 169 P CB 0.345 31.988 31.700 -0.095 0.000 0.785 170 K N -1.255 119.024 120.400 -0.202 0.000 2.432 170 K HA -0.035 4.661 4.320 0.628 0.000 0.196 170 K C 1.526 177.814 176.600 -0.520 0.000 1.038 170 K CA 0.898 56.990 56.287 -0.325 0.000 0.986 170 K CB -0.475 31.794 32.500 -0.384 0.000 0.782 170 K HN 0.382 nan 8.250 nan 0.000 0.485 171 Y N 0.248 120.429 120.300 -0.199 0.000 2.430 171 Y HA 0.172 5.099 4.550 0.628 0.000 0.248 171 Y C 0.162 175.951 175.900 -0.185 0.000 1.108 171 Y CA -0.676 57.310 58.100 -0.190 0.000 1.264 171 Y CB 0.215 38.530 38.460 -0.242 0.000 1.172 171 Y HN 0.010 nan 8.280 nan 0.000 0.520 172 N N 0.603 119.205 118.700 -0.163 0.000 2.721 172 N HA -0.149 4.968 4.740 0.628 0.000 0.249 172 N C -1.203 174.324 175.510 0.028 0.000 1.072 172 N CA 0.670 53.675 53.050 -0.074 0.000 0.710 172 N CB -1.418 37.153 38.487 0.141 0.000 0.993 172 N HN 0.052 nan 8.380 nan 0.000 0.547 173 V N 0.852 120.689 119.914 -0.128 0.000 2.495 173 V HA 0.518 5.015 4.120 0.628 0.000 0.298 173 V C 0.177 176.363 176.094 0.155 0.000 1.031 173 V CA -0.900 61.421 62.300 0.036 0.000 0.871 173 V CB 2.204 33.966 31.823 -0.102 0.000 0.988 173 V HN 0.173 nan 8.190 nan 0.000 0.432 174 L N 3.896 125.257 121.223 0.229 0.000 2.287 174 L HA 0.596 5.312 4.340 0.628 0.000 0.287 174 L C -0.283 176.605 176.870 0.031 0.000 1.022 174 L CA -0.024 54.902 54.840 0.144 0.000 0.814 174 L CB 1.486 43.535 42.059 -0.017 0.000 1.217 174 L HN 0.656 nan 8.230 nan 0.000 0.420 175 D N 3.209 123.607 120.400 -0.003 0.000 2.374 175 D HA 0.248 5.265 4.640 0.628 0.000 0.240 175 D C 1.072 177.327 176.300 -0.075 0.000 1.229 175 D CA 0.354 54.322 54.000 -0.053 0.000 0.895 175 D CB 1.581 42.344 40.800 -0.062 0.000 1.046 175 D HN 0.729 nan 8.370 nan 0.000 0.498 176 G N 2.727 111.493 108.800 -0.057 0.000 2.464 176 G HA2 0.242 4.579 3.960 0.628 0.000 0.217 176 G HA3 0.242 4.579 3.960 0.628 0.000 0.217 176 G C 0.991 175.864 174.900 -0.044 0.000 1.138 176 G CA 0.472 45.547 45.100 -0.042 0.000 0.793 176 G HN 0.909 nan 8.290 nan 0.000 0.539 177 G N -0.940 107.821 108.800 -0.065 0.000 2.598 177 G HA2 -0.334 4.003 3.960 0.628 0.000 0.269 177 G HA3 -0.334 4.003 3.960 0.628 0.000 0.269 177 G C 1.037 175.862 174.900 -0.125 0.000 1.289 177 G CA 0.140 45.194 45.100 -0.076 0.000 0.926 177 G HN 0.566 nan 8.290 nan 0.000 0.567 178 C N -0.106 119.078 119.300 -0.193 0.000 2.491 178 C HA 0.129 4.966 4.460 0.628 0.000 0.277 178 C C 2.935 177.769 174.990 -0.261 0.000 1.455 178 C CA 1.071 59.834 59.018 -0.426 0.000 1.758 178 C CB -1.509 25.676 27.740 -0.926 0.000 1.745 178 C HN 0.656 nan 8.230 nan 0.000 0.558 179 L N 0.974 122.121 121.223 -0.127 0.000 2.131 179 L HA 0.014 4.731 4.340 0.628 0.000 0.210 179 L C 0.812 177.869 176.870 0.311 0.000 1.092 179 L CA 1.968 56.820 54.840 0.021 0.000 0.759 179 L CB -0.190 41.842 42.059 -0.045 0.000 0.903 179 L HN 0.119 nan 8.230 nan 0.000 0.435 180 V N 2.169 122.167 119.914 0.141 0.000 2.350 180 V HA 0.295 4.791 4.120 0.628 0.000 0.276 180 V C 0.075 176.222 176.094 0.088 0.000 1.028 180 V CA -1.072 61.311 62.300 0.138 0.000 0.860 180 V CB 1.059 32.930 31.823 0.079 0.000 0.990 180 V HN 0.042 nan 8.190 nan 0.000 0.453 181 K N 2.312 122.784 120.400 0.120 0.000 2.185 181 K HA 0.346 5.043 4.320 0.628 0.000 0.271 181 K C 0.430 177.107 176.600 0.128 0.000 1.013 181 K CA -0.059 56.290 56.287 0.103 0.000 0.943 181 K CB 1.396 33.941 32.500 0.075 0.000 0.998 181 K HN 0.655 nan 8.250 nan 0.000 0.468 182 S N 1.258 117.030 115.700 0.120 0.000 2.576 182 S HA -0.028 4.818 4.470 0.628 0.000 0.276 182 S C 1.258 176.064 174.600 0.342 0.000 1.339 182 S CA -0.337 57.956 58.200 0.155 0.000 1.039 182 S CB 0.268 63.535 63.200 0.111 0.000 0.902 182 S HN 0.615 nan 8.310 nan 0.000 0.516 183 N N 2.908 121.877 118.700 0.449 0.000 2.334 183 N HA -0.171 4.946 4.740 0.628 0.000 0.187 183 N C 1.309 176.682 175.510 -0.227 0.000 1.016 183 N CA 1.883 54.925 53.050 -0.013 0.000 0.879 183 N CB -0.504 37.933 38.487 -0.083 0.000 0.965 183 N HN 0.526 nan 8.380 nan 0.000 0.438 184 S N -1.926 113.782 115.700 0.013 0.000 2.535 184 S HA 0.456 5.303 4.470 0.628 0.000 0.214 184 S C 0.777 175.441 174.600 0.106 0.000 0.980 184 S CA -0.342 57.870 58.200 0.020 0.000 0.907 184 S CB -0.277 62.955 63.200 0.054 0.000 0.790 184 S HN 0.530 nan 8.310 nan 0.000 0.510 185 A N 1.949 124.886 122.820 0.195 0.000 2.425 185 A HA 0.513 5.209 4.320 0.628 0.000 0.249 185 A C 1.233 178.984 177.584 0.279 0.000 1.084 185 A CA 0.183 52.362 52.037 0.237 0.000 0.781 185 A CB 0.253 19.393 19.000 0.232 0.000 1.019 185 A HN 0.566 nan 8.150 nan 0.000 0.490 186 T N -1.791 112.879 114.554 0.194 0.000 3.023 186 T HA 0.346 5.072 4.350 0.628 0.000 0.253 186 T C -0.012 174.748 174.700 0.100 0.000 1.038 186 T CA 0.580 62.774 62.100 0.156 0.000 0.962 186 T CB -0.468 68.474 68.868 0.123 0.000 1.018 186 T HN 0.815 nan 8.240 nan 0.000 0.521 187 D N -0.434 120.024 120.400 0.097 0.000 2.752 187 D HA 0.371 5.387 4.640 0.628 0.000 0.313 187 D C 0.594 176.923 176.300 0.049 0.000 1.225 187 D CA -1.021 53.010 54.000 0.052 0.000 0.976 187 D CB 0.383 41.224 40.800 0.068 0.000 1.443 187 D HN -0.054 nan 8.370 nan 0.000 0.515 188 L N 0.018 121.254 121.223 0.023 0.000 2.478 188 L HA 0.319 5.036 4.340 0.628 0.000 0.223 188 L C 1.500 178.484 176.870 0.190 0.000 1.140 188 L CA 0.890 55.751 54.840 0.035 0.000 0.842 188 L CB -1.101 40.937 42.059 -0.036 0.000 0.953 188 L HN 0.841 nan 8.230 nan 0.000 0.452 189 G N -0.386 108.522 108.800 0.180 0.000 2.525 189 G HA2 -0.400 3.936 3.960 0.628 0.000 0.248 189 G HA3 -0.400 3.936 3.960 0.628 0.000 0.248 189 G C -0.416 174.636 174.900 0.254 0.000 1.238 189 G CA 0.077 45.315 45.100 0.230 0.000 0.926 189 G HN 0.135 nan 8.290 nan 0.000 0.574 190 Y N 2.071 122.476 120.300 0.175 0.000 2.587 190 Y HA 0.458 5.378 4.550 0.616 0.000 0.344 190 Y C 1.702 177.686 175.900 0.139 0.000 1.061 190 Y CA 0.558 58.730 58.100 0.121 0.000 1.370 190 Y CB -0.019 38.485 38.460 0.073 0.000 1.163 190 Y HN 0.691 nan 8.280 nan 0.000 0.527 191 I N 1.765 122.131 120.570 -0.341 0.000 4.081 191 I HA 0.258 4.804 4.170 0.628 0.000 0.333 191 I C 1.166 177.034 176.117 -0.416 0.000 1.413 191 I CA -0.273 60.880 61.300 -0.243 0.000 1.110 191 I CB 0.302 38.310 38.000 0.012 0.000 1.082 191 I HN 0.235 nan 8.210 nan 0.000 0.402 192 K N 2.085 122.005 120.400 -0.799 0.000 2.209 192 K HA -0.068 4.628 4.320 0.628 0.000 0.204 192 K C 0.828 177.226 176.600 -0.337 0.000 1.048 192 K CA 1.335 57.315 56.287 -0.511 0.000 0.940 192 K CB -0.103 32.105 32.500 -0.487 0.000 0.729 192 K HN 0.614 nan 8.250 nan 0.000 0.451 193 E N -0.042 119.929 120.200 -0.382 0.000 2.558 193 E HA 0.205 4.931 4.350 0.628 0.000 0.205 193 E C -0.334 176.121 176.600 -0.241 0.000 1.006 193 E CA -0.354 55.917 56.400 -0.216 0.000 0.961 193 E CB 0.922 30.567 29.700 -0.093 0.000 1.044 193 E HN 0.124 nan 8.360 nan 0.000 0.465 194 A N 1.638 124.308 122.820 -0.250 0.000 2.286 194 A HA 0.314 5.010 4.320 0.628 0.000 0.286 194 A C 0.084 177.605 177.584 -0.104 0.000 1.097 194 A CA -0.509 51.391 52.037 -0.229 0.000 0.821 194 A CB 0.483 19.418 19.000 -0.108 0.000 1.076 194 A HN 0.081 nan 8.150 nan 0.000 0.490 195 N N 1.679 120.323 118.700 -0.092 0.000 2.816 195 N HA 0.202 5.319 4.740 0.628 0.000 0.236 195 N C 0.831 176.410 175.510 0.115 0.000 1.076 195 N CA 0.026 53.077 53.050 0.001 0.000 0.902 195 N CB 0.968 39.447 38.487 -0.014 0.000 1.149 195 N HN 0.503 nan 8.380 nan 0.000 0.506 196 V N 0.426 120.437 119.914 0.162 0.000 2.626 196 V HA -0.028 4.469 4.120 0.628 0.000 0.252 196 V C 1.940 178.134 176.094 0.167 0.000 1.067 196 V CA 1.228 63.677 62.300 0.249 0.000 1.081 196 V CB -0.337 31.585 31.823 0.165 0.000 0.686 196 V HN 0.470 nan 8.190 nan 0.000 0.468 197 E N 0.198 120.459 120.200 0.102 0.000 2.072 197 E HA -0.229 4.498 4.350 0.628 0.000 0.191 197 E C 2.252 178.902 176.600 0.083 0.000 0.985 197 E CA 1.603 58.045 56.400 0.070 0.000 0.801 197 E CB -0.109 29.617 29.700 0.044 0.000 0.750 197 E HN 0.663 nan 8.360 nan 0.000 0.452 198 Q N -0.762 119.095 119.800 0.095 0.000 2.269 198 Q HA -0.081 4.635 4.340 0.628 0.000 0.201 198 Q C 1.758 177.844 176.000 0.144 0.000 0.946 198 Q CA 0.274 56.126 55.803 0.082 0.000 0.877 198 Q CB -0.423 28.340 28.738 0.043 0.000 0.963 198 Q HN 0.403 nan 8.270 nan 0.000 0.472 199 W N 3.269 124.552 121.300 -0.027 0.000 2.317 199 W HA -0.151 4.894 4.660 0.643 0.000 0.318 199 W C -0.925 175.576 176.519 -0.031 0.000 1.227 199 W CA 1.521 58.848 57.345 -0.029 0.000 1.269 199 W CB -1.632 27.816 29.460 -0.020 0.000 1.155 199 W HN 0.147 nan 8.180 nan 0.000 0.484 200 P HA -0.160 nan 4.420 nan 0.000 0.219 200 P C 1.252 178.590 177.300 0.064 0.000 1.150 200 P CA 2.163 65.298 63.100 0.058 0.000 0.814 200 P CB -0.146 31.551 31.700 -0.006 0.000 0.787 201 K N -0.448 119.990 120.400 0.064 0.000 2.057 201 K HA -0.056 4.641 4.320 0.628 0.000 0.207 201 K C 2.237 178.851 176.600 0.023 0.000 1.049 201 K CA 1.752 58.057 56.287 0.031 0.000 0.931 201 K CB -0.919 31.594 32.500 0.021 0.000 0.714 201 K HN 0.096 nan 8.250 nan 0.000 0.440 202 T N 1.772 116.351 114.554 0.041 0.000 2.746 202 T HA -0.080 4.646 4.350 0.628 0.000 0.267 202 T C 1.789 176.514 174.700 0.043 0.000 1.039 202 T CA 0.903 63.003 62.100 -0.000 0.000 1.142 202 T CB -0.082 68.761 68.868 -0.042 0.000 0.866 202 T HN 0.057 nan 8.240 nan 0.000 0.444 203 I N 2.175 122.817 120.570 0.120 0.000 2.226 203 I HA -0.126 4.420 4.170 0.628 0.000 0.245 203 I C 2.148 178.297 176.117 0.054 0.000 1.100 203 I CA 1.239 62.605 61.300 0.110 0.000 1.374 203 I CB -1.029 37.044 38.000 0.120 0.000 1.057 203 I HN 0.260 nan 8.210 nan 0.000 0.413 204 N N 1.075 119.793 118.700 0.031 0.000 2.244 204 N HA -0.142 4.974 4.740 0.628 0.000 0.183 204 N C 1.752 177.254 175.510 -0.013 0.000 1.016 204 N CA 0.920 53.974 53.050 0.007 0.000 0.866 204 N CB -0.103 38.383 38.487 -0.001 0.000 0.980 204 N HN 0.434 nan 8.380 nan 0.000 0.430 205 K N 0.976 121.364 120.400 -0.021 0.000 2.057 205 K HA -0.061 4.635 4.320 0.628 0.000 0.207 205 K C 2.100 178.662 176.600 -0.062 0.000 1.049 205 K CA 0.548 56.802 56.287 -0.055 0.000 0.931 205 K CB -0.190 32.269 32.500 -0.067 0.000 0.714 205 K HN 0.120 nan 8.250 nan 0.000 0.440 206 L N 1.714 122.939 121.223 0.004 0.000 1.994 206 L HA -0.239 4.477 4.340 0.628 0.000 0.208 206 L C 2.549 179.465 176.870 0.077 0.000 1.071 206 L CA 1.635 56.534 54.840 0.098 0.000 0.745 206 L CB -0.248 41.898 42.059 0.144 0.000 0.892 206 L HN 0.081 nan 8.230 nan 0.000 0.431 207 K N -0.239 120.188 120.400 0.046 0.000 2.103 207 K HA -0.224 4.473 4.320 0.628 0.000 0.207 207 K C 1.839 178.427 176.600 -0.020 0.000 1.048 207 K CA 1.510 57.815 56.287 0.031 0.000 0.930 207 K CB -0.168 32.346 32.500 0.024 0.000 0.716 207 K HN 0.508 nan 8.250 nan 0.000 0.444 208 A N 0.917 123.700 122.820 -0.061 0.000 1.970 208 A HA -0.096 4.601 4.320 0.628 0.000 0.216 208 A C 1.971 179.446 177.584 -0.182 0.000 1.170 208 A CA 1.306 53.284 52.037 -0.098 0.000 0.645 208 A CB -0.247 18.699 19.000 -0.089 0.000 0.816 208 A HN 0.342 nan 8.150 nan 0.000 0.447 209 K N -1.648 118.575 120.400 -0.295 0.000 2.137 209 K HA -0.006 4.690 4.320 0.628 0.000 0.202 209 K C -0.206 175.940 176.600 -0.757 0.000 1.052 209 K CA 0.719 56.658 56.287 -0.579 0.000 0.961 209 K CB -0.061 31.941 32.500 -0.830 0.000 0.741 209 K HN 0.523 nan 8.250 nan 0.000 0.452 210 Y N 1.115 121.265 120.300 -0.250 0.000 2.724 210 Y HA 0.128 5.054 4.550 0.626 0.000 0.370 210 Y C 1.240 177.031 175.900 -0.181 0.000 0.978 210 Y CA -0.647 57.242 58.100 -0.353 0.000 1.443 210 Y CB 0.629 38.871 38.460 -0.364 0.000 1.386 210 Y HN 0.122 nan 8.280 nan 0.000 0.557 211 S N -0.765 114.897 115.700 -0.063 0.000 2.399 211 S HA -0.185 4.662 4.470 0.628 0.000 0.231 211 S C 1.681 176.309 174.600 0.047 0.000 1.022 211 S CA 0.883 59.080 58.200 -0.004 0.000 0.983 211 S CB -0.041 63.141 63.200 -0.029 0.000 0.803 211 S HN 0.504 nan 8.310 nan 0.000 0.480 212 K N 1.677 122.106 120.400 0.049 0.000 2.365 212 K HA 0.237 4.934 4.320 0.628 0.000 0.199 212 K C 0.757 177.548 176.600 0.318 0.000 1.045 212 K CA 0.500 56.890 56.287 0.172 0.000 0.962 212 K CB -0.300 32.340 32.500 0.233 0.000 0.759 212 K HN 0.499 nan 8.250 nan 0.000 0.469 213 A N 1.707 124.714 122.820 0.313 0.000 2.491 213 A HA 0.040 4.736 4.320 0.628 0.000 0.261 213 A C 1.041 178.773 177.584 0.247 0.000 1.101 213 A CA 0.070 52.356 52.037 0.416 0.000 0.772 213 A CB 0.064 19.286 19.000 0.370 0.000 1.043 213 A HN 0.337 nan 8.150 nan 0.000 0.501 214 T N 0.166 114.851 114.554 0.219 0.000 3.040 214 T HA 0.391 5.118 4.350 0.628 0.000 0.250 214 T C 0.031 174.815 174.700 0.140 0.000 1.058 214 T CA 0.184 62.372 62.100 0.147 0.000 0.988 214 T CB -0.217 68.721 68.868 0.117 0.000 0.993 214 T HN 0.631 nan 8.240 nan 0.000 0.519 215 L N 0.826 122.147 121.223 0.163 0.000 2.505 215 L HA 0.632 5.348 4.340 0.628 0.000 0.266 215 L C -1.984 174.988 176.870 0.170 0.000 0.954 215 L CA -1.162 53.776 54.840 0.164 0.000 0.852 215 L CB 1.968 44.104 42.059 0.127 0.000 1.282 215 L HN 0.159 nan 8.230 nan 0.000 0.403 216 I N 5.998 126.692 120.570 0.207 0.000 2.418 216 I HA 0.426 4.973 4.170 0.628 0.000 0.287 216 I C -0.658 175.570 176.117 0.185 0.000 1.008 216 I CA -0.727 60.681 61.300 0.179 0.000 1.104 216 I CB 1.814 39.926 38.000 0.187 0.000 1.264 216 I HN 0.375 nan 8.210 nan 0.000 0.438 217 I N 8.459 129.061 120.570 0.052 0.000 2.312 217 I HA 0.307 4.854 4.170 0.628 0.000 0.291 217 I C -2.095 173.976 176.117 -0.078 0.000 1.031 217 I CA -2.578 58.711 61.300 -0.018 0.000 1.293 217 I CB 0.641 38.563 38.000 -0.131 0.000 1.403 217 I HN 0.223 nan 8.210 nan 0.000 0.484 218 P HA 0.169 nan 4.420 nan 0.000 0.277 218 P C 0.880 178.110 177.300 -0.116 0.000 1.240 218 P CA -0.247 62.749 63.100 -0.172 0.000 0.798 218 P CB 1.258 32.763 31.700 -0.326 0.000 0.979 219 G N 1.054 109.769 108.800 -0.142 0.000 2.422 219 G HA2 -0.106 4.230 3.960 0.628 0.000 0.218 219 G HA3 -0.106 4.230 3.960 0.628 0.000 0.218 219 G C 0.394 175.254 174.900 -0.067 0.000 1.146 219 G CA 0.738 45.718 45.100 -0.200 0.000 0.769 219 G HN 0.649 nan 8.290 nan 0.000 0.547 220 H N -1.222 117.805 119.070 -0.073 0.000 2.855 220 H HA 0.367 5.300 4.556 0.628 0.000 0.363 220 H C -0.209 175.154 175.328 0.059 0.000 1.185 220 H CA -1.142 54.903 56.048 -0.004 0.000 1.174 220 H CB 1.996 31.787 29.762 0.048 0.000 1.857 220 H HN 0.070 nan 8.280 nan 0.000 0.565 221 D N -0.007 120.544 120.400 0.253 0.000 3.496 221 D HA -0.198 4.819 4.640 0.628 0.000 0.238 221 D C -0.325 176.071 176.300 0.161 0.000 1.707 221 D CA 0.491 54.613 54.000 0.203 0.000 1.150 221 D CB -0.335 40.590 40.800 0.208 0.000 0.759 221 D HN 0.524 nan 8.370 nan 0.000 0.936 222 E N 1.493 121.766 120.200 0.122 0.000 2.366 222 E HA -0.003 4.724 4.350 0.628 0.000 0.266 222 E C 1.072 177.734 176.600 0.103 0.000 1.015 222 E CA 0.051 56.489 56.400 0.063 0.000 0.906 222 E CB 0.099 29.815 29.700 0.027 0.000 0.979 222 E HN 0.497 nan 8.360 nan 0.000 0.443 223 W N 3.899 125.232 121.300 0.054 0.000 2.812 223 W HA 0.146 5.182 4.660 0.627 0.000 0.263 223 W C 0.095 176.760 176.519 0.242 0.000 1.284 223 W CA -0.389 56.981 57.345 0.042 0.000 1.430 223 W CB 0.149 29.598 29.460 -0.017 0.000 1.088 223 W HN 0.142 nan 8.180 nan 0.000 0.623 224 K N 0.666 120.760 120.400 -0.510 0.000 2.168 224 K HA 0.363 5.060 4.320 0.628 0.000 0.258 224 K C 1.105 177.622 176.600 -0.138 0.000 1.010 224 K CA 0.769 56.768 56.287 -0.480 0.000 0.929 224 K CB 0.773 32.827 32.500 -0.744 0.000 0.998 224 K HN 0.138 nan 8.250 nan 0.000 0.479 225 G N 0.370 109.089 108.800 -0.134 0.000 2.232 225 G HA2 -0.144 4.192 3.960 0.628 0.000 0.226 225 G HA3 -0.144 4.192 3.960 0.628 0.000 0.226 225 G C 0.541 175.321 174.900 -0.200 0.000 0.996 225 G CA 0.062 45.075 45.100 -0.145 0.000 0.626 225 G HN 1.217 nan 8.290 nan 0.000 0.509 226 G N -0.565 108.044 108.800 -0.318 0.000 2.698 226 G HA2 0.408 4.745 3.960 0.628 0.000 0.233 226 G HA3 0.408 4.745 3.960 0.628 0.000 0.233 226 G C 1.697 176.289 174.900 -0.513 0.000 1.352 226 G CA 1.558 46.429 45.100 -0.382 0.000 0.879 226 G HN 2.457 nan 8.290 nan 0.000 0.567 227 G N -2.011 106.632 108.800 -0.261 0.000 2.168 227 G HA2 -0.260 4.077 3.960 0.628 0.000 0.257 227 G HA3 -0.260 4.077 3.960 0.628 0.000 0.257 227 G C 0.925 175.787 174.900 -0.064 0.000 0.997 227 G CA 1.545 46.565 45.100 -0.135 0.000 0.708 227 G HN 1.522 nan 8.290 nan 0.000 0.520 228 H N -0.432 118.684 119.070 0.077 0.000 2.326 228 H HA -0.002 4.932 4.556 0.629 0.000 0.301 228 H C 2.781 178.170 175.328 0.102 0.000 1.081 228 H CA 1.521 57.631 56.048 0.103 0.000 1.334 228 H CB -0.612 29.210 29.762 0.101 0.000 1.385 228 H HN 0.343 nan 8.280 nan 0.000 0.504 229 V N 1.628 121.661 119.914 0.198 0.000 2.287 229 V HA -0.205 4.292 4.120 0.628 0.000 0.248 229 V C 2.465 178.607 176.094 0.079 0.000 1.053 229 V CA 1.828 64.203 62.300 0.125 0.000 1.027 229 V CB -0.243 31.642 31.823 0.103 0.000 0.646 229 V HN 0.332 nan 8.190 nan 0.000 0.447 230 E N -0.783 119.462 120.200 0.075 0.000 2.106 230 E HA -0.201 4.526 4.350 0.628 0.000 0.192 230 E C 2.168 178.808 176.600 0.068 0.000 0.984 230 E CA 1.173 57.604 56.400 0.052 0.000 0.806 230 E CB -0.446 29.280 29.700 0.044 0.000 0.750 230 E HN 0.721 nan 8.360 nan 0.000 0.458 231 H N 0.195 119.270 119.070 0.007 0.000 2.428 231 H HA -0.030 4.902 4.556 0.628 0.000 0.296 231 H C 1.490 176.801 175.328 -0.028 0.000 1.062 231 H CA 1.529 57.578 56.048 0.002 0.000 1.350 231 H CB 0.559 30.341 29.762 0.034 0.000 1.403 231 H HN 0.078 nan 8.280 nan 0.000 0.533 232 T N 1.427 115.953 114.554 -0.045 0.000 2.684 232 T HA -0.141 4.585 4.350 0.628 0.000 0.267 232 T C 2.348 176.882 174.700 -0.276 0.000 1.036 232 T CA 1.197 63.191 62.100 -0.177 0.000 1.148 232 T CB -0.322 68.500 68.868 -0.078 0.000 0.863 232 T HN 0.242 nan 8.240 nan 0.000 0.436 233 L N 0.653 121.773 121.223 -0.171 0.000 2.042 233 L HA -0.133 4.584 4.340 0.628 0.000 0.210 233 L C 2.801 179.564 176.870 -0.177 0.000 1.076 233 L CA 1.522 56.265 54.840 -0.161 0.000 0.749 233 L CB -0.532 41.479 42.059 -0.081 0.000 0.893 233 L HN 0.363 nan 8.230 nan 0.000 0.432 234 E N 0.634 120.727 120.200 -0.179 0.000 2.051 234 E HA -0.231 4.496 4.350 0.628 0.000 0.192 234 E C 2.355 178.809 176.600 -0.244 0.000 0.991 234 E CA 1.147 57.438 56.400 -0.183 0.000 0.799 234 E CB -0.051 29.559 29.700 -0.151 0.000 0.748 234 E HN 0.443 nan 8.360 nan 0.000 0.449 235 L N 0.517 121.520 121.223 -0.368 0.000 2.131 235 L HA -0.179 4.538 4.340 0.628 0.000 0.210 235 L C 2.512 179.217 176.870 -0.275 0.000 1.092 235 L CA 0.638 55.283 54.840 -0.326 0.000 0.759 235 L CB -0.253 41.582 42.059 -0.373 0.000 0.903 235 L HN 0.255 nan 8.230 nan 0.000 0.435 236 L N -0.551 120.477 121.223 -0.325 0.000 2.093 236 L HA -0.190 4.527 4.340 0.628 0.000 0.208 236 L C 2.031 178.797 176.870 -0.173 0.000 1.085 236 L CA 1.468 56.129 54.840 -0.299 0.000 0.755 236 L CB -0.484 41.358 42.059 -0.361 0.000 0.904 236 L HN 0.338 nan 8.230 nan 0.000 0.435 237 N N -0.810 117.802 118.700 -0.147 0.000 2.270 237 N HA -0.080 5.037 4.740 0.628 0.000 0.181 237 N C 0.504 175.967 175.510 -0.078 0.000 1.016 237 N CA 0.578 53.572 53.050 -0.095 0.000 0.870 237 N CB 0.199 38.638 38.487 -0.080 0.000 0.979 237 N HN 0.270 nan 8.380 nan 0.000 0.431 238 K N 0.000 120.345 120.400 -0.092 0.000 2.780 238 K HA 0.000 4.697 4.320 0.628 0.000 0.191 238 K CA 0.000 56.247 56.287 -0.066 0.000 0.838 238 K CB 0.000 32.459 32.500 -0.068 0.000 1.064 238 K HN 0.000 nan 8.250 nan 0.000 0.543