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 3al4_1_F DATA FIRST_RESID 2 DATA SEQUENCE LFGAIAGFIE GGWTGMVDGW YGYHHQNEQG SGYAADLKST QNAIDEITNK DATA SEQUENCE VNSVIEKMNT QFTAVGKEFN HLEKRIENLN KKVDDGFLDI WTYNAELLVL DATA SEQUENCE LENERTLDYH DSNVKNLYEK VRSQLKNNAK EIGNGCFEFY HKcDNTcMES DATA SEQUENCE VKNGTYDYPK Y VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.667 176.870 -0.339 0.000 1.165 2 L CA 0.000 54.725 54.840 -0.192 0.000 0.813 2 L CB 0.000 41.913 42.059 -0.243 0.000 0.961 3 F N 0.607 120.508 119.950 -0.082 0.000 2.695 3 F HA 0.382 4.909 4.527 -0.000 0.000 0.303 3 F C 1.750 177.478 175.800 -0.119 0.000 1.091 3 F CA 0.934 58.884 58.000 -0.084 0.000 1.300 3 F CB 0.799 39.743 39.000 -0.094 0.000 1.071 3 F HN 0.183 nan 8.300 nan 0.000 0.578 4 G N 0.406 109.187 108.800 -0.031 0.000 2.189 4 G HA2 -0.373 3.586 3.960 -0.000 0.000 0.267 4 G HA3 -0.373 3.586 3.960 -0.000 0.000 0.267 4 G C 1.239 175.890 174.900 -0.415 0.000 0.975 4 G CA 0.566 45.590 45.100 -0.125 0.000 0.644 4 G HN 0.553 nan 8.290 nan 0.000 0.537 5 A N 0.025 122.558 122.820 -0.477 0.000 1.849 5 A HA 0.587 4.907 4.320 -0.000 0.000 0.214 5 A C 1.301 178.525 177.584 -0.600 0.000 1.269 5 A CA 0.972 52.477 52.037 -0.888 0.000 0.605 5 A CB -0.129 18.536 19.000 -0.557 0.000 0.937 5 A HN 0.762 nan 8.150 nan 0.000 0.461 6 I N 0.040 120.408 120.570 -0.338 0.000 2.598 6 I HA 0.244 4.413 4.170 -0.000 0.000 0.284 6 I C 1.233 177.229 176.117 -0.200 0.000 1.140 6 I CA 0.662 61.815 61.300 -0.245 0.000 1.420 6 I CB 0.560 38.462 38.000 -0.164 0.000 1.387 6 I HN 0.663 nan 8.210 nan 0.000 0.553 7 A N 4.402 127.112 122.820 -0.184 0.000 2.860 7 A HA -0.162 4.157 4.320 -0.000 0.000 0.267 7 A C 0.895 178.399 177.584 -0.134 0.000 1.421 7 A CA 1.064 53.022 52.037 -0.133 0.000 0.831 7 A CB -2.089 16.850 19.000 -0.101 0.000 1.041 7 A HN 1.009 nan 8.150 nan 0.000 0.623 8 G N -1.142 107.537 108.800 -0.201 0.000 3.069 8 G HA2 0.498 4.458 3.960 -0.000 0.000 0.205 8 G HA3 0.498 4.458 3.960 -0.000 0.000 0.205 8 G C 0.650 175.477 174.900 -0.121 0.000 1.771 8 G CA 0.294 45.285 45.100 -0.182 0.000 0.739 8 G HN 1.171 nan 8.290 nan 0.000 0.784 9 F N 0.875 120.769 119.950 -0.094 0.000 2.802 9 F HA 0.471 4.998 4.527 -0.000 0.000 0.300 9 F C 0.456 176.189 175.800 -0.112 0.000 1.168 9 F CA -0.889 57.048 58.000 -0.104 0.000 1.433 9 F CB -0.334 38.581 39.000 -0.142 0.000 1.115 9 F HN -0.094 nan 8.300 nan 0.000 0.582 10 I N 1.503 121.998 120.570 -0.125 0.000 2.502 10 I HA 0.210 4.380 4.170 -0.000 0.000 0.276 10 I C 0.456 176.505 176.117 -0.114 0.000 1.057 10 I CA -0.362 60.897 61.300 -0.068 0.000 1.163 10 I CB 1.098 38.991 38.000 -0.179 0.000 1.288 10 I HN 0.078 nan 8.210 nan 0.000 0.479 11 E N 3.658 123.836 120.200 -0.037 0.000 2.118 11 E HA -0.063 4.286 4.350 -0.000 0.000 0.195 11 E C 1.161 177.723 176.600 -0.063 0.000 0.992 11 E CA 0.730 57.104 56.400 -0.043 0.000 0.804 11 E CB 0.204 29.904 29.700 -0.001 0.000 0.741 11 E HN 0.754 nan 8.360 nan 0.000 0.458 12 G N -0.312 108.452 108.800 -0.060 0.000 2.658 12 G HA2 0.560 4.520 3.960 -0.000 0.000 0.292 12 G HA3 0.560 4.520 3.960 -0.000 0.000 0.292 12 G C -0.608 174.188 174.900 -0.174 0.000 1.320 12 G CA -0.325 44.734 45.100 -0.067 0.000 0.933 12 G HN 0.157 nan 8.290 nan 0.000 0.476 13 G N -1.546 107.164 108.800 -0.151 0.000 2.521 13 G HA2 0.527 4.486 3.960 -0.000 0.000 0.323 13 G HA3 0.527 4.486 3.960 -0.000 0.000 0.323 13 G C -1.273 173.594 174.900 -0.055 0.000 1.211 13 G CA -0.649 44.303 45.100 -0.247 0.000 0.979 13 G HN 0.404 nan 8.290 nan 0.000 0.490 14 W N 1.326 122.563 121.300 -0.105 0.000 2.336 14 W HA 0.331 4.990 4.660 -0.000 0.000 0.315 14 W C 1.326 177.697 176.519 -0.247 0.000 1.016 14 W CA -1.089 56.133 57.345 -0.206 0.000 1.318 14 W CB 0.404 29.684 29.460 -0.301 0.000 1.247 14 W HN 0.733 nan 8.180 nan 0.000 0.414 15 T N -1.247 113.310 114.554 0.006 0.000 2.849 15 T HA -0.140 4.210 4.350 -0.000 0.000 0.270 15 T C 1.974 176.593 174.700 -0.134 0.000 1.066 15 T CA 1.723 63.793 62.100 -0.050 0.000 1.130 15 T CB -0.112 68.737 68.868 -0.032 0.000 0.864 15 T HN 0.399 nan 8.240 nan 0.000 0.481 16 G N 0.981 109.591 108.800 -0.318 0.000 2.422 16 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.218 16 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.218 16 G C 0.732 175.364 174.900 -0.447 0.000 1.146 16 G CA 0.299 45.093 45.100 -0.510 0.000 0.769 16 G HN 0.605 nan 8.290 nan 0.000 0.547 17 M N 2.139 121.471 119.600 -0.447 0.000 2.193 17 M HA 0.345 4.825 4.480 -0.000 0.000 0.342 17 M C 0.625 176.918 176.300 -0.012 0.000 1.413 17 M CA -0.295 54.954 55.300 -0.085 0.000 1.191 17 M CB 1.154 33.839 32.600 0.140 0.000 1.633 17 M HN 0.023 nan 8.290 nan 0.000 0.458 18 V N 0.867 120.786 119.914 0.008 0.000 3.159 18 V HA 0.302 4.421 4.120 -0.000 0.000 0.333 18 V C 0.286 176.377 176.094 -0.005 0.000 1.424 18 V CA -0.121 62.178 62.300 -0.002 0.000 1.125 18 V CB -0.106 31.713 31.823 -0.006 0.000 1.075 18 V HN 0.729 nan 8.190 nan 0.000 0.482 19 D N 1.881 122.292 120.400 0.017 0.000 2.277 19 D HA 0.377 5.016 4.640 -0.000 0.000 0.209 19 D C 1.151 177.420 176.300 -0.053 0.000 0.970 19 D CA 1.676 55.678 54.000 0.004 0.000 0.874 19 D CB 1.154 41.987 40.800 0.055 0.000 0.982 19 D HN 0.665 nan 8.370 nan 0.000 0.504 20 G N -1.361 107.405 108.800 -0.057 0.000 2.706 20 G HA2 0.224 4.183 3.960 -0.000 0.000 0.307 20 G HA3 0.224 4.183 3.960 -0.000 0.000 0.307 20 G C -0.715 174.106 174.900 -0.131 0.000 1.307 20 G CA -0.585 44.420 45.100 -0.158 0.000 0.790 20 G HN -0.109 nan 8.290 nan 0.000 0.503 21 W N -0.387 120.707 121.300 -0.344 0.000 2.494 21 W HA 0.297 4.957 4.660 -0.000 0.000 0.286 21 W C 0.121 176.229 176.519 -0.686 0.000 1.218 21 W CA 0.408 57.368 57.345 -0.642 0.000 1.313 21 W CB -0.360 28.488 29.460 -1.019 0.000 1.105 21 W HN 0.334 nan 8.180 nan 0.000 0.561 22 Y N -0.664 119.737 120.300 0.167 0.000 2.499 22 Y HA 0.746 5.296 4.550 -0.000 0.000 0.347 22 Y C 0.681 176.562 175.900 -0.032 0.000 0.987 22 Y CA -0.838 57.267 58.100 0.009 0.000 1.044 22 Y CB 1.388 39.832 38.460 -0.026 0.000 1.245 22 Y HN -0.123 nan 8.280 nan 0.000 0.461 23 G N 0.293 109.113 108.800 0.034 0.000 2.494 23 G HA2 0.521 4.481 3.960 -0.000 0.000 0.308 23 G HA3 0.521 4.481 3.960 -0.000 0.000 0.308 23 G C -2.308 172.540 174.900 -0.087 0.000 1.263 23 G CA -0.893 44.175 45.100 -0.054 0.000 0.840 23 G HN 0.428 nan 8.290 nan 0.000 0.479 24 Y N -0.826 119.754 120.300 0.468 0.000 2.630 24 Y HA 0.747 5.296 4.550 -0.000 0.000 0.337 24 Y C 0.016 176.206 175.900 0.485 0.000 1.051 24 Y CA -0.973 57.421 58.100 0.491 0.000 1.121 24 Y CB 2.126 40.768 38.460 0.304 0.000 1.299 24 Y HN 0.609 nan 8.280 nan 0.000 0.498 25 H N 2.079 121.358 119.070 0.348 0.000 3.108 25 H HA 0.166 4.722 4.556 -0.000 0.000 0.301 25 H C -0.899 174.397 175.328 -0.054 0.000 1.139 25 H CA -0.613 55.373 56.048 -0.103 0.000 1.552 25 H CB 0.421 29.760 29.762 -0.705 0.000 1.663 25 H HN 0.985 nan 8.280 nan 0.000 0.517 26 H N 3.119 121.961 119.070 -0.380 0.000 2.660 26 H HA 0.240 4.795 4.556 -0.000 0.000 0.374 26 H C -0.834 174.165 175.328 -0.548 0.000 1.291 26 H CA -0.465 55.397 56.048 -0.309 0.000 1.437 26 H CB 1.746 31.407 29.762 -0.168 0.000 1.509 26 H HN 0.529 nan 8.280 nan 0.000 0.614 27 Q N 1.713 121.318 119.800 -0.324 0.000 3.737 27 Q HA 0.200 4.540 4.340 -0.000 0.000 0.182 27 Q C -1.550 174.403 176.000 -0.079 0.000 0.855 27 Q CA -0.349 55.266 55.803 -0.314 0.000 0.781 27 Q CB 0.016 28.613 28.738 -0.236 0.000 1.464 27 Q HN 0.987 nan 8.270 nan 0.000 0.462 28 N N -0.393 118.298 118.700 -0.015 0.000 3.254 28 N HA 0.391 5.131 4.740 -0.000 0.000 0.344 28 N C 0.176 175.675 175.510 -0.019 0.000 1.417 28 N CA -0.640 52.404 53.050 -0.010 0.000 0.646 28 N CB 0.700 39.171 38.487 -0.028 0.000 1.493 28 N HN 0.201 nan 8.380 nan 0.000 0.547 29 E N -0.726 119.459 120.200 -0.024 0.000 2.452 29 E HA 0.037 4.387 4.350 -0.000 0.000 0.197 29 E C 0.584 177.175 176.600 -0.014 0.000 1.022 29 E CA 0.330 56.716 56.400 -0.022 0.000 0.890 29 E CB 0.365 30.047 29.700 -0.030 0.000 0.918 29 E HN 0.459 nan 8.360 nan 0.000 0.496 30 Q N 0.048 119.846 119.800 -0.003 0.000 2.247 30 Q HA 0.255 4.594 4.340 -0.000 0.000 0.204 30 Q C 0.267 176.287 176.000 0.034 0.000 0.872 30 Q CA 0.146 55.952 55.803 0.005 0.000 0.951 30 Q CB 1.670 30.402 28.738 -0.011 0.000 1.099 30 Q HN 0.219 nan 8.270 nan 0.000 0.501 31 G N -1.106 107.713 108.800 0.032 0.000 2.331 31 G HA2 0.009 3.969 3.960 -0.000 0.000 0.402 31 G HA3 0.009 3.969 3.960 -0.000 0.000 0.402 31 G C -0.727 174.116 174.900 -0.095 0.000 1.275 31 G CA -0.530 44.575 45.100 0.007 0.000 1.003 31 G HN 0.051 nan 8.290 nan 0.000 0.500 32 S N -1.507 114.054 115.700 -0.231 0.000 2.921 32 S HA 1.049 5.519 4.470 -0.000 0.000 0.315 32 S C 0.457 174.725 174.600 -0.554 0.000 1.087 32 S CA 0.681 58.494 58.200 -0.646 0.000 0.877 32 S CB 1.321 64.297 63.200 -0.372 0.000 1.340 32 S HN 2.725 nan 8.310 nan 0.000 0.622 33 G N -0.421 108.053 108.800 -0.543 0.000 2.357 33 G HA2 0.216 4.176 3.960 -0.000 0.000 0.643 33 G HA3 0.216 4.176 3.960 -0.000 0.000 0.643 33 G C -2.204 172.566 174.900 -0.216 0.000 1.358 33 G CA -1.056 43.904 45.100 -0.234 0.000 0.986 33 G HN 0.459 nan 8.290 nan 0.000 0.620 34 Y N -0.287 120.105 120.300 0.154 0.000 2.420 34 Y HA 0.735 5.285 4.550 -0.000 0.000 0.334 34 Y C 0.732 176.763 175.900 0.219 0.000 1.094 34 Y CA 0.018 58.227 58.100 0.183 0.000 1.126 34 Y CB 2.456 40.986 38.460 0.118 0.000 1.217 34 Y HN 1.201 nan 8.280 nan 0.000 0.462 35 A N 1.651 124.733 122.820 0.436 0.000 2.446 35 A HA 0.765 5.085 4.320 -0.000 0.000 0.282 35 A C -0.816 176.997 177.584 0.381 0.000 1.102 35 A CA -0.669 51.579 52.037 0.352 0.000 0.737 35 A CB 0.189 19.369 19.000 0.300 0.000 1.212 35 A HN 0.883 nan 8.150 nan 0.000 0.434 36 A N 2.178 125.161 122.820 0.271 0.000 2.440 36 A HA 0.482 4.802 4.320 -0.000 0.000 0.251 36 A C 0.159 177.878 177.584 0.224 0.000 1.089 36 A CA -0.111 52.053 52.037 0.211 0.000 0.779 36 A CB 0.035 19.109 19.000 0.122 0.000 1.022 36 A HN 0.805 nan 8.150 nan 0.000 0.492 37 D N 2.027 122.546 120.400 0.198 0.000 2.401 37 D HA 0.067 4.707 4.640 -0.000 0.000 0.254 37 D C 1.002 177.415 176.300 0.188 0.000 1.192 37 D CA -0.318 53.830 54.000 0.248 0.000 0.885 37 D CB 0.551 41.458 40.800 0.179 0.000 1.147 37 D HN 0.304 nan 8.370 nan 0.000 0.478 38 L N 5.570 126.896 121.223 0.173 0.000 1.961 38 L HA -0.092 4.248 4.340 -0.000 0.000 0.210 38 L C 2.094 179.029 176.870 0.107 0.000 1.072 38 L CA 1.933 56.842 54.840 0.115 0.000 0.749 38 L CB -0.904 41.215 42.059 0.099 0.000 0.889 38 L HN 0.568 nan 8.230 nan 0.000 0.432 39 K N -1.464 119.007 120.400 0.117 0.000 2.097 39 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 39 K C 2.331 179.006 176.600 0.124 0.000 1.049 39 K CA 1.447 57.796 56.287 0.104 0.000 0.933 39 K CB -0.148 32.409 32.500 0.095 0.000 0.717 39 K HN 0.393 nan 8.250 nan 0.000 0.442 40 S N -0.389 115.405 115.700 0.158 0.000 2.345 40 S HA -0.110 4.360 4.470 -0.000 0.000 0.220 40 S C 1.806 176.605 174.600 0.333 0.000 1.031 40 S CA 1.920 60.240 58.200 0.200 0.000 0.996 40 S CB -0.451 62.856 63.200 0.180 0.000 0.882 40 S HN 0.443 nan 8.310 nan 0.000 0.445 41 T N 1.544 116.286 114.554 0.313 0.000 2.759 41 T HA -0.118 4.232 4.350 -0.000 0.000 0.269 41 T C 1.915 176.666 174.700 0.086 0.000 1.042 41 T CA 1.711 63.928 62.100 0.196 0.000 1.140 41 T CB -0.437 68.427 68.868 -0.006 0.000 0.864 41 T HN 0.407 nan 8.240 nan 0.000 0.455 42 Q N 1.533 121.377 119.800 0.074 0.000 2.050 42 Q HA -0.063 4.277 4.340 -0.000 0.000 0.202 42 Q C 2.039 178.090 176.000 0.086 0.000 0.980 42 Q CA 1.753 57.578 55.803 0.037 0.000 0.840 42 Q CB -0.560 28.201 28.738 0.038 0.000 0.898 42 Q HN 0.447 nan 8.270 nan 0.000 0.424 43 N N -0.295 118.487 118.700 0.138 0.000 2.084 43 N HA -0.114 4.625 4.740 -0.000 0.000 0.190 43 N C 1.439 177.098 175.510 0.249 0.000 1.030 43 N CA 1.650 54.798 53.050 0.162 0.000 0.849 43 N CB -0.475 38.103 38.487 0.153 0.000 1.012 43 N HN 0.398 nan 8.380 nan 0.000 0.423 44 A N 0.855 123.907 122.820 0.386 0.000 1.865 44 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 44 A C 2.214 180.105 177.584 0.511 0.000 1.191 44 A CA 1.218 53.627 52.037 0.621 0.000 0.623 44 A CB -0.878 18.704 19.000 0.970 0.000 0.826 44 A HN 0.271 nan 8.150 nan 0.000 0.444 45 I N -0.172 120.573 120.570 0.293 0.000 2.163 45 I HA -0.290 3.880 4.170 -0.000 0.000 0.243 45 I C 2.034 178.216 176.117 0.108 0.000 1.085 45 I CA 1.760 63.116 61.300 0.094 0.000 1.347 45 I CB -0.584 37.308 38.000 -0.180 0.000 1.044 45 I HN 0.301 nan 8.210 nan 0.000 0.408 46 D N 0.708 121.159 120.400 0.085 0.000 2.104 46 D HA -0.189 4.451 4.640 -0.000 0.000 0.194 46 D C 2.137 178.469 176.300 0.054 0.000 0.994 46 D CA 1.384 55.419 54.000 0.059 0.000 0.830 46 D CB -0.244 40.589 40.800 0.055 0.000 0.959 46 D HN 0.442 nan 8.370 nan 0.000 0.452 47 E N -0.098 120.142 120.200 0.066 0.000 2.107 47 E HA -0.080 4.270 4.350 -0.000 0.000 0.191 47 E C 2.156 178.706 176.600 -0.082 0.000 0.982 47 E CA 0.213 56.604 56.400 -0.015 0.000 0.809 47 E CB 0.182 29.863 29.700 -0.032 0.000 0.756 47 E HN 0.207 nan 8.360 nan 0.000 0.459 48 I N 1.294 121.848 120.570 -0.026 0.000 2.315 48 I HA -0.189 3.981 4.170 -0.000 0.000 0.248 48 I C 2.282 178.419 176.117 0.032 0.000 1.117 48 I CA 1.332 62.624 61.300 -0.013 0.000 1.404 48 I CB -1.280 36.826 38.000 0.176 0.000 1.071 48 I HN 0.091 nan 8.210 nan 0.000 0.419 49 T N 0.772 115.364 114.554 0.063 0.000 2.652 49 T HA -0.228 4.122 4.350 -0.000 0.000 0.267 49 T C 1.756 176.465 174.700 0.014 0.000 1.039 49 T CA 2.083 64.209 62.100 0.043 0.000 1.153 49 T CB -0.465 68.426 68.868 0.037 0.000 0.863 49 T HN 0.308 nan 8.240 nan 0.000 0.428 50 N N 0.670 119.372 118.700 0.003 0.000 2.149 50 N HA -0.128 4.612 4.740 -0.000 0.000 0.188 50 N C 1.789 177.287 175.510 -0.019 0.000 1.019 50 N CA 1.329 54.374 53.050 -0.008 0.000 0.857 50 N CB -0.093 38.387 38.487 -0.011 0.000 0.997 50 N HN 0.356 nan 8.380 nan 0.000 0.426 51 K N -0.159 120.218 120.400 -0.039 0.000 2.002 51 K HA -0.107 4.213 4.320 -0.000 0.000 0.209 51 K C 1.665 178.251 176.600 -0.024 0.000 1.048 51 K CA 1.491 57.748 56.287 -0.049 0.000 0.930 51 K CB -0.137 32.308 32.500 -0.092 0.000 0.714 51 K HN 0.034 nan 8.250 nan 0.000 0.438 52 V N 2.036 121.944 119.914 -0.011 0.000 2.343 52 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 52 V C 1.962 178.056 176.094 -0.000 0.000 1.051 52 V CA 1.906 64.207 62.300 0.000 0.000 1.036 52 V CB -0.728 31.104 31.823 0.015 0.000 0.654 52 V HN 0.397 nan 8.190 nan 0.000 0.451 53 N N 0.296 118.996 118.700 0.000 0.000 2.166 53 N HA -0.118 4.622 4.740 -0.000 0.000 0.186 53 N C 2.118 177.628 175.510 -0.001 0.000 1.019 53 N CA 1.686 54.736 53.050 0.000 0.000 0.856 53 N CB -0.368 38.120 38.487 0.002 0.000 0.993 53 N HN 0.424 nan 8.380 nan 0.000 0.426 54 S N 0.182 115.880 115.700 -0.003 0.000 2.348 54 S HA -0.052 4.417 4.470 -0.000 0.000 0.221 54 S C 2.200 176.802 174.600 0.004 0.000 1.033 54 S CA 0.838 59.038 58.200 -0.000 0.000 1.010 54 S CB -0.385 62.812 63.200 -0.004 0.000 0.891 54 S HN 0.083 nan 8.310 nan 0.000 0.442 55 V N 1.887 121.803 119.914 0.003 0.000 2.453 55 V HA -0.187 3.933 4.120 -0.000 0.000 0.252 55 V C 1.895 177.993 176.094 0.006 0.000 1.068 55 V CA 1.549 63.854 62.300 0.009 0.000 1.070 55 V CB -0.712 31.114 31.823 0.006 0.000 0.664 55 V HN 0.439 nan 8.190 nan 0.000 0.461 56 I N -0.995 119.575 120.570 -0.001 0.000 2.512 56 I HA -0.062 4.108 4.170 -0.000 0.000 0.247 56 I C 2.579 178.689 176.117 -0.011 0.000 1.094 56 I CA 0.859 62.152 61.300 -0.010 0.000 1.427 56 I CB -0.378 37.615 38.000 -0.011 0.000 1.149 56 I HN 0.223 nan 8.210 nan 0.000 0.438 57 E N 1.565 121.763 120.200 -0.004 0.000 2.204 57 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 57 E C 1.495 178.095 176.600 0.000 0.000 0.990 57 E CA 0.952 57.350 56.400 -0.003 0.000 0.821 57 E CB 0.200 29.901 29.700 0.000 0.000 0.750 57 E HN 0.216 nan 8.360 nan 0.000 0.477 58 K N 0.202 120.607 120.400 0.007 0.000 2.525 58 K HA -0.035 4.285 4.320 -0.000 0.000 0.192 58 K C 0.771 177.382 176.600 0.018 0.000 1.029 58 K CA 0.064 56.361 56.287 0.017 0.000 1.029 58 K CB -0.233 32.284 32.500 0.028 0.000 0.814 58 K HN 0.085 nan 8.250 nan 0.000 0.503 59 M N 2.299 121.896 119.600 -0.004 0.000 3.117 59 M HA 0.065 4.544 4.480 -0.000 0.000 0.292 59 M C -0.891 175.385 176.300 -0.041 0.000 1.357 59 M CA -1.015 54.265 55.300 -0.033 0.000 1.463 59 M CB -0.671 31.882 32.600 -0.078 0.000 1.105 59 M HN 0.062 nan 8.290 nan 0.000 0.553 60 N N 1.061 119.751 118.700 -0.018 0.000 2.589 60 N HA 0.394 5.134 4.740 -0.000 0.000 0.232 60 N C -0.556 174.942 175.510 -0.020 0.000 1.015 60 N CA -0.547 52.493 53.050 -0.015 0.000 0.931 60 N CB 0.646 39.134 38.487 0.002 0.000 1.150 60 N HN 0.479 nan 8.380 nan 0.000 0.512 61 T N -0.251 114.276 114.554 -0.044 0.000 2.882 61 T HA 0.211 4.561 4.350 -0.000 0.000 0.287 61 T C 0.251 174.944 174.700 -0.013 0.000 1.014 61 T CA -0.839 61.228 62.100 -0.056 0.000 1.049 61 T CB 0.989 69.789 68.868 -0.113 0.000 1.001 61 T HN 0.368 nan 8.240 nan 0.000 0.525 62 Q N 0.596 120.393 119.800 -0.005 0.000 2.312 62 Q HA 0.286 4.626 4.340 -0.000 0.000 0.236 62 Q C -0.753 175.285 176.000 0.063 0.000 0.965 62 Q CA -0.491 55.339 55.803 0.045 0.000 0.894 62 Q CB 0.896 29.661 28.738 0.045 0.000 1.225 62 Q HN 0.787 nan 8.270 nan 0.000 0.478 63 F N 2.419 122.362 119.950 -0.012 0.000 2.462 63 F HA 0.122 4.648 4.527 -0.000 0.000 0.360 63 F C -0.216 175.584 175.800 -0.001 0.000 1.134 63 F CA -0.002 57.992 58.000 -0.010 0.000 1.148 63 F CB 0.257 39.253 39.000 -0.007 0.000 1.147 63 F HN 0.307 nan 8.300 nan 0.000 0.550 64 T N 2.762 117.172 114.554 -0.241 0.000 2.909 64 T HA 0.725 5.075 4.350 -0.000 0.000 0.299 64 T C -0.616 173.945 174.700 -0.232 0.000 1.073 64 T CA -0.932 61.102 62.100 -0.112 0.000 0.999 64 T CB 1.750 70.601 68.868 -0.027 0.000 1.098 64 T HN 0.659 nan 8.240 nan 0.000 0.477 65 A N 2.487 125.250 122.820 -0.095 0.000 2.838 65 A HA 0.639 4.959 4.320 -0.000 0.000 0.337 65 A C 0.562 178.130 177.584 -0.028 0.000 1.383 65 A CA -0.760 51.226 52.037 -0.085 0.000 0.985 65 A CB -0.520 18.464 19.000 -0.027 0.000 1.157 65 A HN 1.276 nan 8.150 nan 0.000 0.497 66 V N 2.344 122.243 119.914 -0.024 0.000 3.032 66 V HA 0.509 4.629 4.120 -0.000 0.000 0.307 66 V C 0.607 176.708 176.094 0.012 0.000 1.097 66 V CA 1.438 63.750 62.300 0.021 0.000 1.191 66 V CB 0.699 32.544 31.823 0.038 0.000 0.964 66 V HN 2.467 nan 8.190 nan 0.000 0.494 67 G N 4.941 113.760 108.800 0.033 0.000 3.421 67 G HA2 -0.024 3.935 3.960 -0.000 0.000 0.686 67 G HA3 -0.024 3.935 3.960 -0.000 0.000 0.686 67 G C -0.899 173.989 174.900 -0.019 0.000 1.056 67 G CA -0.208 44.903 45.100 0.018 0.000 0.891 67 G HN 0.974 nan 8.290 nan 0.000 0.514 68 K N 1.170 121.544 120.400 -0.042 0.000 2.395 68 K HA 0.639 4.959 4.320 -0.000 0.000 0.245 68 K C -0.218 176.144 176.600 -0.397 0.000 1.017 68 K CA -0.838 55.303 56.287 -0.243 0.000 0.852 68 K CB 2.366 34.681 32.500 -0.308 0.000 1.311 68 K HN 0.637 nan 8.250 nan 0.000 0.452 69 E N 0.979 120.797 120.200 -0.637 0.000 2.176 69 E HA 0.454 4.804 4.350 -0.000 0.000 0.267 69 E C -1.236 174.926 176.600 -0.730 0.000 0.893 69 E CA -0.516 55.599 56.400 -0.474 0.000 0.761 69 E CB 1.196 30.757 29.700 -0.232 0.000 1.133 69 E HN 0.224 nan 8.360 nan 0.000 0.409 70 F N 1.689 121.640 119.950 0.002 0.000 2.565 70 F HA 0.271 4.797 4.527 -0.000 0.000 0.313 70 F C 0.442 176.237 175.800 -0.008 0.000 1.091 70 F CA -1.277 56.717 58.000 -0.009 0.000 0.915 70 F CB 1.245 40.238 39.000 -0.012 0.000 1.208 70 F HN 0.383 nan 8.300 nan 0.000 0.453 71 N N 0.569 119.353 118.700 0.140 0.000 2.327 71 N HA 0.049 4.788 4.740 -0.000 0.000 0.257 71 N C 1.104 176.626 175.510 0.020 0.000 1.281 71 N CA -0.256 52.826 53.050 0.054 0.000 0.942 71 N CB 0.035 38.490 38.487 -0.054 0.000 1.199 71 N HN 0.723 nan 8.380 nan 0.000 0.532 72 H N -1.023 118.081 119.070 0.056 0.000 2.489 72 H HA -0.040 4.516 4.556 -0.000 0.000 0.293 72 H C 0.744 176.090 175.328 0.030 0.000 1.066 72 H CA 0.988 57.060 56.048 0.039 0.000 1.305 72 H CB -0.249 29.529 29.762 0.027 0.000 1.386 72 H HN 0.427 nan 8.280 nan 0.000 0.551 73 L N 0.997 121.995 121.223 -0.376 0.000 2.791 73 L HA 0.188 4.528 4.340 -0.000 0.000 0.239 73 L C 0.234 177.041 176.870 -0.104 0.000 1.203 73 L CA 0.230 54.950 54.840 -0.201 0.000 1.002 73 L CB 0.278 42.178 42.059 -0.264 0.000 1.295 73 L HN 0.178 nan 8.230 nan 0.000 0.504 74 E N -0.670 119.492 120.200 -0.063 0.000 3.105 74 E HA 0.005 4.354 4.350 -0.000 0.000 0.198 74 E C 0.941 177.468 176.600 -0.122 0.000 0.976 74 E CA -0.134 56.233 56.400 -0.054 0.000 1.219 74 E CB 0.759 30.497 29.700 0.063 0.000 1.081 74 E HN 0.004 nan 8.360 nan 0.000 0.464 75 K N 1.418 121.769 120.400 -0.082 0.000 2.209 75 K HA -0.068 4.252 4.320 -0.000 0.000 0.204 75 K C 1.705 178.213 176.600 -0.153 0.000 1.048 75 K CA 1.365 57.599 56.287 -0.089 0.000 0.940 75 K CB 0.132 32.611 32.500 -0.034 0.000 0.729 75 K HN 0.058 nan 8.250 nan 0.000 0.451 76 R N 0.279 120.688 120.500 -0.151 0.000 2.062 76 R HA -0.025 4.314 4.340 -0.000 0.000 0.231 76 R C 2.368 178.525 176.300 -0.238 0.000 1.136 76 R CA 1.953 57.961 56.100 -0.154 0.000 0.948 76 R CB -0.630 29.605 30.300 -0.110 0.000 0.845 76 R HN 0.399 nan 8.270 nan 0.000 0.430 77 I N -1.094 119.273 120.570 -0.338 0.000 2.493 77 I HA -0.132 4.037 4.170 -0.000 0.000 0.254 77 I C 2.221 177.831 176.117 -0.844 0.000 1.160 77 I CA 1.416 62.421 61.300 -0.492 0.000 1.445 77 I CB -0.533 37.188 38.000 -0.465 0.000 1.086 77 I HN 0.198 nan 8.210 nan 0.000 0.433 78 E N 2.028 121.643 120.200 -0.975 0.000 2.110 78 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 78 E C 1.804 178.231 176.600 -0.288 0.000 0.988 78 E CA 1.431 57.384 56.400 -0.745 0.000 0.804 78 E CB 0.038 29.558 29.700 -0.302 0.000 0.745 78 E HN 0.530 nan 8.360 nan 0.000 0.458 79 N N 0.769 119.332 118.700 -0.229 0.000 2.300 79 N HA -0.098 4.642 4.740 -0.000 0.000 0.179 79 N C 1.921 177.355 175.510 -0.127 0.000 1.016 79 N CA 0.386 53.357 53.050 -0.132 0.000 0.876 79 N CB -0.243 38.183 38.487 -0.103 0.000 0.979 79 N HN 0.246 nan 8.380 nan 0.000 0.432 80 L N 1.112 122.237 121.223 -0.163 0.000 2.012 80 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 80 L C 2.064 178.870 176.870 -0.108 0.000 1.073 80 L CA 1.570 56.333 54.840 -0.130 0.000 0.748 80 L CB -0.345 41.633 42.059 -0.134 0.000 0.891 80 L HN 0.141 nan 8.230 nan 0.000 0.431 81 N N 0.458 119.093 118.700 -0.110 0.000 2.104 81 N HA -0.307 4.433 4.740 -0.000 0.000 0.190 81 N C 1.881 177.381 175.510 -0.016 0.000 1.024 81 N CA 1.974 55.016 53.050 -0.012 0.000 0.853 81 N CB -0.195 38.366 38.487 0.123 0.000 1.008 81 N HN 0.232 nan 8.380 nan 0.000 0.424 82 K N 0.567 120.950 120.400 -0.029 0.000 2.147 82 K HA -0.189 4.131 4.320 -0.000 0.000 0.205 82 K C 2.004 178.572 176.600 -0.053 0.000 1.049 82 K CA 1.213 57.487 56.287 -0.021 0.000 0.936 82 K CB -0.145 32.343 32.500 -0.019 0.000 0.722 82 K HN 0.171 nan 8.250 nan 0.000 0.446 83 K N 0.443 120.795 120.400 -0.080 0.000 2.057 83 K HA -0.100 4.220 4.320 -0.000 0.000 0.206 83 K C 1.923 178.423 176.600 -0.166 0.000 1.050 83 K CA 1.224 57.449 56.287 -0.103 0.000 0.935 83 K CB -0.102 32.339 32.500 -0.100 0.000 0.715 83 K HN 0.085 nan 8.250 nan 0.000 0.439 84 V N 1.413 121.202 119.914 -0.208 0.000 2.626 84 V HA -0.190 3.930 4.120 -0.000 0.000 0.252 84 V C 1.134 176.937 176.094 -0.484 0.000 1.067 84 V CA 2.104 64.154 62.300 -0.417 0.000 1.081 84 V CB -0.271 31.348 31.823 -0.341 0.000 0.686 84 V HN 0.382 nan 8.190 nan 0.000 0.468 85 D N -0.015 120.278 120.400 -0.178 0.000 2.123 85 D HA -0.109 4.531 4.640 -0.000 0.000 0.200 85 D C 1.852 178.151 176.300 -0.002 0.000 0.976 85 D CA 1.445 55.427 54.000 -0.029 0.000 0.831 85 D CB -0.281 40.538 40.800 0.031 0.000 0.974 85 D HN 0.455 nan 8.370 nan 0.000 0.469 86 D N -0.165 120.213 120.400 -0.038 0.000 2.224 86 D HA -0.033 4.606 4.640 -0.000 0.000 0.205 86 D C 2.038 178.330 176.300 -0.013 0.000 0.965 86 D CA 0.823 54.818 54.000 -0.008 0.000 0.852 86 D CB -0.335 40.453 40.800 -0.021 0.000 0.947 86 D HN 0.237 nan 8.370 nan 0.000 0.494 87 G N -0.147 108.593 108.800 -0.099 0.000 2.404 87 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.214 87 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.214 87 G C 1.569 176.505 174.900 0.059 0.000 1.189 87 G CA -0.019 45.023 45.100 -0.097 0.000 0.789 87 G HN 0.267 nan 8.290 nan 0.000 0.533 88 F N -0.001 119.994 119.950 0.074 0.000 2.171 88 F HA -0.060 4.467 4.527 -0.000 0.000 0.300 88 F C 2.494 178.438 175.800 0.240 0.000 1.090 88 F CA 0.254 58.349 58.000 0.158 0.000 1.293 88 F CB -0.113 39.034 39.000 0.245 0.000 1.013 88 F HN 0.133 nan 8.300 nan 0.000 0.486 89 L N 0.582 122.011 121.223 0.345 0.000 2.046 89 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 89 L C 1.729 178.727 176.870 0.213 0.000 1.077 89 L CA 1.941 56.936 54.840 0.258 0.000 0.747 89 L CB -0.901 41.252 42.059 0.155 0.000 0.896 89 L HN -0.061 nan 8.230 nan 0.000 0.432 90 D N -0.525 119.962 120.400 0.146 0.000 2.149 90 D HA -0.108 4.531 4.640 -0.000 0.000 0.201 90 D C 2.353 178.719 176.300 0.111 0.000 0.972 90 D CA 1.568 55.629 54.000 0.102 0.000 0.835 90 D CB -0.015 40.805 40.800 0.033 0.000 0.966 90 D HN 0.429 nan 8.370 nan 0.000 0.476 91 I N -0.492 120.123 120.570 0.076 0.000 2.142 91 I HA -0.230 3.940 4.170 -0.000 0.000 0.240 91 I C 2.256 178.360 176.117 -0.022 0.000 1.078 91 I CA 1.045 62.326 61.300 -0.032 0.000 1.343 91 I CB -0.296 37.596 38.000 -0.180 0.000 1.046 91 I HN 0.076 nan 8.210 nan 0.000 0.405 92 W N 0.899 122.269 121.300 0.116 0.000 2.381 92 W HA -0.172 4.488 4.660 -0.000 0.000 0.301 92 W C 2.804 179.367 176.519 0.074 0.000 1.205 92 W CA 1.213 58.603 57.345 0.076 0.000 1.285 92 W CB -0.700 28.791 29.460 0.052 0.000 1.133 92 W HN 0.001 nan 8.180 nan 0.000 0.521 93 T N -0.449 114.293 114.554 0.312 0.000 2.674 93 T HA -0.320 4.030 4.350 -0.000 0.000 0.265 93 T C 1.348 176.158 174.700 0.183 0.000 1.039 93 T CA 1.731 63.957 62.100 0.210 0.000 1.150 93 T CB -0.857 68.114 68.868 0.172 0.000 0.864 93 T HN 0.146 nan 8.240 nan 0.000 0.427 94 Y N 2.553 122.893 120.300 0.066 0.000 2.145 94 Y HA -0.180 4.369 4.550 -0.000 0.000 0.286 94 Y C 2.260 178.177 175.900 0.029 0.000 1.145 94 Y CA 1.437 59.556 58.100 0.032 0.000 1.148 94 Y CB -0.475 37.989 38.460 0.006 0.000 0.981 94 Y HN 0.127 nan 8.280 nan 0.000 0.507 95 N N 0.239 118.996 118.700 0.096 0.000 2.120 95 N HA -0.164 4.576 4.740 -0.000 0.000 0.188 95 N C 1.964 177.481 175.510 0.013 0.000 1.024 95 N CA 1.588 54.644 53.050 0.010 0.000 0.852 95 N CB -0.873 37.614 38.487 -0.001 0.000 1.003 95 N HN 0.494 nan 8.380 nan 0.000 0.424 96 A N 1.427 124.308 122.820 0.101 0.000 1.902 96 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 96 A C 2.049 179.637 177.584 0.007 0.000 1.181 96 A CA 1.251 53.342 52.037 0.089 0.000 0.623 96 A CB -0.363 18.717 19.000 0.134 0.000 0.818 96 A HN 0.157 nan 8.150 nan 0.000 0.443 97 E N -0.090 120.093 120.200 -0.028 0.000 2.051 97 E HA -0.146 4.203 4.350 -0.000 0.000 0.192 97 E C 2.054 178.579 176.600 -0.124 0.000 0.991 97 E CA 0.837 57.195 56.400 -0.070 0.000 0.799 97 E CB -0.395 29.257 29.700 -0.080 0.000 0.748 97 E HN 0.465 nan 8.360 nan 0.000 0.449 98 L N 0.581 121.671 121.223 -0.221 0.000 2.093 98 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 98 L C 2.583 179.384 176.870 -0.114 0.000 1.085 98 L CA 0.815 55.521 54.840 -0.224 0.000 0.755 98 L CB -0.870 40.971 42.059 -0.362 0.000 0.904 98 L HN 0.180 nan 8.230 nan 0.000 0.435 99 L N -0.440 120.737 121.223 -0.076 0.000 2.012 99 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 99 L C 2.463 179.316 176.870 -0.028 0.000 1.073 99 L CA 1.611 56.432 54.840 -0.033 0.000 0.748 99 L CB -0.542 41.519 42.059 0.003 0.000 0.891 99 L HN -0.066 nan 8.230 nan 0.000 0.431 100 V N -0.374 119.524 119.914 -0.027 0.000 2.295 100 V HA -0.307 3.813 4.120 -0.000 0.000 0.246 100 V C 2.564 178.640 176.094 -0.029 0.000 1.049 100 V CA 2.001 64.287 62.300 -0.022 0.000 1.024 100 V CB -0.556 31.256 31.823 -0.018 0.000 0.648 100 V HN 0.432 nan 8.190 nan 0.000 0.447 101 L N -0.988 120.210 121.223 -0.041 0.000 1.970 101 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 101 L C 2.519 179.368 176.870 -0.034 0.000 1.071 101 L CA 1.384 56.200 54.840 -0.040 0.000 0.751 101 L CB -0.767 41.259 42.059 -0.055 0.000 0.889 101 L HN 0.289 nan 8.230 nan 0.000 0.432 102 L N -0.247 120.953 121.223 -0.039 0.000 2.012 102 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 102 L C 2.733 179.592 176.870 -0.019 0.000 1.073 102 L CA 1.740 56.563 54.840 -0.028 0.000 0.748 102 L CB -0.937 41.103 42.059 -0.031 0.000 0.891 102 L HN 0.239 nan 8.230 nan 0.000 0.431 103 E N -0.632 119.556 120.200 -0.020 0.000 2.106 103 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 103 E C 2.021 178.612 176.600 -0.015 0.000 0.984 103 E CA 0.706 57.095 56.400 -0.018 0.000 0.806 103 E CB -0.415 29.273 29.700 -0.020 0.000 0.750 103 E HN 0.476 nan 8.360 nan 0.000 0.458 104 N N 1.153 119.845 118.700 -0.013 0.000 2.120 104 N HA -0.182 4.558 4.740 -0.000 0.000 0.188 104 N C 1.777 177.288 175.510 0.001 0.000 1.024 104 N CA 1.186 54.231 53.050 -0.008 0.000 0.852 104 N CB -0.318 38.161 38.487 -0.013 0.000 1.003 104 N HN 0.160 nan 8.380 nan 0.000 0.424 105 E N 1.405 121.604 120.200 -0.002 0.000 2.085 105 E HA -0.101 4.249 4.350 -0.000 0.000 0.194 105 E C 1.750 178.365 176.600 0.025 0.000 0.994 105 E CA 1.243 57.646 56.400 0.005 0.000 0.801 105 E CB 0.038 29.735 29.700 -0.004 0.000 0.743 105 E HN 0.261 nan 8.360 nan 0.000 0.453 106 R N -0.487 120.026 120.500 0.021 0.000 2.075 106 R HA -0.032 4.308 4.340 -0.000 0.000 0.232 106 R C 2.430 178.764 176.300 0.056 0.000 1.126 106 R CA 1.696 57.820 56.100 0.039 0.000 0.963 106 R CB -0.949 29.359 30.300 0.013 0.000 0.858 106 R HN 0.228 nan 8.270 nan 0.000 0.435 107 T N 2.373 116.941 114.554 0.023 0.000 2.746 107 T HA -0.042 4.307 4.350 -0.000 0.000 0.267 107 T C 2.065 176.837 174.700 0.120 0.000 1.039 107 T CA 0.991 63.103 62.100 0.019 0.000 1.142 107 T CB -0.149 68.722 68.868 0.005 0.000 0.866 107 T HN 0.123 nan 8.240 nan 0.000 0.444 108 L N 0.804 122.092 121.223 0.108 0.000 2.056 108 L HA -0.092 4.248 4.340 -0.000 0.000 0.207 108 L C 2.434 179.378 176.870 0.122 0.000 1.078 108 L CA 1.156 56.066 54.840 0.116 0.000 0.749 108 L CB -0.604 41.480 42.059 0.043 0.000 0.901 108 L HN 0.151 nan 8.230 nan 0.000 0.433 109 D N -0.827 119.649 120.400 0.127 0.000 2.178 109 D HA -0.218 4.422 4.640 -0.000 0.000 0.201 109 D C 1.859 178.265 176.300 0.177 0.000 0.980 109 D CA 1.077 55.198 54.000 0.202 0.000 0.842 109 D CB -0.122 40.802 40.800 0.207 0.000 0.948 109 D HN 0.324 nan 8.370 nan 0.000 0.472 110 Y N 1.209 121.492 120.300 -0.029 0.000 2.145 110 Y HA -0.239 4.310 4.550 -0.000 0.000 0.286 110 Y C 2.412 178.173 175.900 -0.232 0.000 1.145 110 Y CA 1.752 59.755 58.100 -0.162 0.000 1.148 110 Y CB -0.221 38.102 38.460 -0.228 0.000 0.981 110 Y HN 0.090 nan 8.280 nan 0.000 0.507 111 H N -0.679 118.372 119.070 -0.031 0.000 2.326 111 H HA -0.150 4.405 4.556 -0.000 0.000 0.301 111 H C 1.887 177.093 175.328 -0.204 0.000 1.081 111 H CA 1.724 57.720 56.048 -0.086 0.000 1.334 111 H CB -0.610 29.136 29.762 -0.026 0.000 1.385 111 H HN 0.418 nan 8.280 nan 0.000 0.504 112 D N 0.361 120.745 120.400 -0.026 0.000 2.133 112 D HA -0.152 4.488 4.640 -0.000 0.000 0.195 112 D C 2.441 178.555 176.300 -0.310 0.000 0.997 112 D CA 1.497 55.441 54.000 -0.093 0.000 0.840 112 D CB -0.127 40.708 40.800 0.058 0.000 0.947 112 D HN 0.186 nan 8.370 nan 0.000 0.452 113 S N -0.522 114.817 115.700 -0.602 0.000 2.356 113 S HA -0.164 4.306 4.470 -0.000 0.000 0.223 113 S C 1.811 175.965 174.600 -0.744 0.000 1.032 113 S CA 1.388 58.886 58.200 -1.168 0.000 1.005 113 S CB -0.362 62.018 63.200 -1.365 0.000 0.867 113 S HN 0.251 nan 8.310 nan 0.000 0.449 114 N N 1.179 119.442 118.700 -0.728 0.000 2.149 114 N HA -0.068 4.672 4.740 -0.000 0.000 0.188 114 N C 1.793 176.917 175.510 -0.643 0.000 1.019 114 N CA 1.366 53.959 53.050 -0.761 0.000 0.857 114 N CB -0.923 36.893 38.487 -1.119 0.000 0.997 114 N HN 0.316 nan 8.380 nan 0.000 0.426 115 V N 1.471 121.065 119.914 -0.534 0.000 2.237 115 V HA -0.245 3.875 4.120 -0.000 0.000 0.245 115 V C 2.443 178.449 176.094 -0.148 0.000 1.046 115 V CA 1.724 63.846 62.300 -0.297 0.000 1.007 115 V CB -0.546 31.151 31.823 -0.211 0.000 0.638 115 V HN 0.271 nan 8.190 nan 0.000 0.445 116 K N 0.893 121.194 120.400 -0.165 0.000 2.089 116 K HA -0.243 4.077 4.320 -0.000 0.000 0.210 116 K C 1.838 178.474 176.600 0.059 0.000 1.048 116 K CA 2.213 58.499 56.287 -0.002 0.000 0.926 116 K CB -0.415 32.062 32.500 -0.039 0.000 0.714 116 K HN 0.445 nan 8.250 nan 0.000 0.448 117 N N 0.216 118.856 118.700 -0.102 0.000 2.188 117 N HA -0.128 4.612 4.740 -0.000 0.000 0.184 117 N C 1.525 177.035 175.510 -0.001 0.000 1.018 117 N CA 1.034 54.044 53.050 -0.067 0.000 0.858 117 N CB -0.324 38.060 38.487 -0.171 0.000 0.989 117 N HN 0.129 nan 8.380 nan 0.000 0.426 118 L N 0.094 121.297 121.223 -0.033 0.000 2.046 118 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 118 L C 2.102 179.057 176.870 0.143 0.000 1.077 118 L CA 1.426 56.282 54.840 0.028 0.000 0.747 118 L CB -0.956 41.068 42.059 -0.059 0.000 0.896 118 L HN 0.195 nan 8.230 nan 0.000 0.432 119 Y N 0.104 120.444 120.300 0.066 0.000 2.114 119 Y HA -0.253 4.297 4.550 -0.000 0.000 0.284 119 Y C 2.521 178.538 175.900 0.195 0.000 1.143 119 Y CA 1.992 60.183 58.100 0.152 0.000 1.135 119 Y CB -0.032 38.554 38.460 0.209 0.000 0.980 119 Y HN 0.205 nan 8.280 nan 0.000 0.499 120 E N 0.690 121.070 120.200 0.301 0.000 2.085 120 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 120 E C 2.178 178.801 176.600 0.038 0.000 0.994 120 E CA 1.405 57.900 56.400 0.159 0.000 0.801 120 E CB -0.337 29.461 29.700 0.163 0.000 0.743 120 E HN 0.495 nan 8.360 nan 0.000 0.453 121 K N 0.773 121.205 120.400 0.054 0.000 2.063 121 K HA -0.150 4.170 4.320 -0.000 0.000 0.208 121 K C 2.248 178.854 176.600 0.010 0.000 1.048 121 K CA 1.642 57.951 56.287 0.036 0.000 0.928 121 K CB -0.063 32.474 32.500 0.061 0.000 0.713 121 K HN 0.134 nan 8.250 nan 0.000 0.442 122 V N -0.043 119.892 119.914 0.036 0.000 2.453 122 V HA -0.166 3.953 4.120 -0.000 0.000 0.247 122 V C 2.368 178.392 176.094 -0.116 0.000 1.048 122 V CA 1.743 64.056 62.300 0.022 0.000 1.049 122 V CB -0.679 31.242 31.823 0.163 0.000 0.672 122 V HN 0.365 nan 8.190 nan 0.000 0.457 123 R N 2.250 122.635 120.500 -0.191 0.000 2.062 123 R HA -0.137 4.203 4.340 -0.000 0.000 0.231 123 R C 2.523 178.630 176.300 -0.320 0.000 1.136 123 R CA 2.334 58.150 56.100 -0.473 0.000 0.948 123 R CB -1.234 28.762 30.300 -0.506 0.000 0.845 123 R HN 0.654 nan 8.270 nan 0.000 0.430 124 S N -0.396 115.195 115.700 -0.182 0.000 2.440 124 S HA -0.214 4.255 4.470 -0.000 0.000 0.240 124 S C 1.839 176.356 174.600 -0.138 0.000 1.014 124 S CA 1.513 59.638 58.200 -0.126 0.000 0.980 124 S CB -0.152 63.011 63.200 -0.061 0.000 0.775 124 S HN 0.627 nan 8.310 nan 0.000 0.499 125 Q N 0.198 119.892 119.800 -0.177 0.000 2.280 125 Q HA 0.299 4.639 4.340 -0.000 0.000 0.228 125 Q C -0.482 175.291 176.000 -0.379 0.000 0.857 125 Q CA 0.008 55.698 55.803 -0.189 0.000 0.939 125 Q CB 0.351 29.015 28.738 -0.123 0.000 1.114 125 Q HN 0.683 nan 8.270 nan 0.000 0.514 126 L N 1.283 122.267 121.223 -0.398 0.000 2.316 126 L HA 0.446 4.786 4.340 -0.000 0.000 0.280 126 L C 0.229 176.897 176.870 -0.336 0.000 1.006 126 L CA -0.534 54.067 54.840 -0.398 0.000 0.836 126 L CB 1.668 43.469 42.059 -0.430 0.000 1.221 126 L HN -0.206 nan 8.230 nan 0.000 0.418 127 K N 1.083 121.351 120.400 -0.221 0.000 2.253 127 K HA 0.215 4.535 4.320 -0.000 0.000 0.225 127 K C 1.218 177.727 176.600 -0.152 0.000 1.037 127 K CA 0.177 56.350 56.287 -0.190 0.000 0.928 127 K CB 0.092 32.514 32.500 -0.130 0.000 1.057 127 K HN 0.380 nan 8.250 nan 0.000 0.462 128 N N 1.139 119.778 118.700 -0.102 0.000 2.395 128 N HA -0.002 4.738 4.740 -0.000 0.000 0.175 128 N C 0.713 176.256 175.510 0.054 0.000 1.029 128 N CA 0.637 53.663 53.050 -0.040 0.000 0.897 128 N CB -0.123 38.315 38.487 -0.083 0.000 0.991 128 N HN 0.253 nan 8.380 nan 0.000 0.441 129 N N 0.532 119.234 118.700 0.002 0.000 2.626 129 N HA 0.091 4.831 4.740 -0.000 0.000 0.193 129 N C 0.139 175.722 175.510 0.122 0.000 1.213 129 N CA -0.024 53.100 53.050 0.124 0.000 0.914 129 N CB 0.288 38.861 38.487 0.143 0.000 0.994 129 N HN 0.150 nan 8.380 nan 0.000 0.447 130 A N 0.883 123.626 122.820 -0.129 0.000 2.544 130 A HA 0.442 4.761 4.320 -0.000 0.000 0.291 130 A C -1.600 175.676 177.584 -0.514 0.000 1.055 130 A CA -1.002 50.711 52.037 -0.539 0.000 0.651 130 A CB 1.121 19.776 19.000 -0.576 0.000 1.296 130 A HN 0.174 nan 8.150 nan 0.000 0.431 131 K N 0.549 120.619 120.400 -0.550 0.000 2.385 131 K HA 0.707 5.026 4.320 -0.000 0.000 0.248 131 K C -0.557 175.963 176.600 -0.133 0.000 0.955 131 K CA -0.602 55.519 56.287 -0.277 0.000 0.816 131 K CB 2.282 34.706 32.500 -0.126 0.000 1.250 131 K HN 0.742 nan 8.250 nan 0.000 0.434 132 E N 2.772 122.944 120.200 -0.047 0.000 2.338 132 E HA 0.043 4.392 4.350 -0.000 0.000 0.272 132 E C 0.256 176.950 176.600 0.157 0.000 1.029 132 E CA -0.585 55.957 56.400 0.238 0.000 0.872 132 E CB 0.627 30.448 29.700 0.203 0.000 1.015 132 E HN 0.633 nan 8.360 nan 0.000 0.417 133 I N 2.848 123.522 120.570 0.174 0.000 2.867 133 I HA 0.098 4.268 4.170 -0.000 0.000 0.265 133 I C 1.596 177.753 176.117 0.066 0.000 1.162 133 I CA 1.429 62.782 61.300 0.088 0.000 1.471 133 I CB -0.541 37.501 38.000 0.070 0.000 1.123 133 I HN 0.917 nan 8.210 nan 0.000 0.440 134 G N 1.297 110.132 108.800 0.058 0.000 2.253 134 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.209 134 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.209 134 G C 0.710 175.606 174.900 -0.006 0.000 0.997 134 G CA 0.255 45.351 45.100 -0.007 0.000 0.640 134 G HN 0.290 nan 8.290 nan 0.000 0.496 135 N N 1.147 119.876 118.700 0.047 0.000 2.327 135 N HA 0.419 5.158 4.740 -0.000 0.000 0.231 135 N C 1.673 177.262 175.510 0.132 0.000 1.130 135 N CA 1.098 54.209 53.050 0.103 0.000 0.845 135 N CB -0.355 38.192 38.487 0.101 0.000 1.073 135 N HN 1.488 nan 8.380 nan 0.000 0.496 136 G N -0.653 108.186 108.800 0.066 0.000 2.199 136 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.254 136 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.254 136 G C 0.156 175.006 174.900 -0.082 0.000 0.982 136 G CA 0.313 45.488 45.100 0.124 0.000 0.632 136 G HN 0.466 nan 8.290 nan 0.000 0.529 137 C N 0.453 119.678 119.300 -0.126 0.000 2.391 137 C HA 0.827 5.286 4.460 -0.000 0.000 0.339 137 C C 0.101 174.947 174.990 -0.240 0.000 1.205 137 C CA -0.640 58.247 59.018 -0.219 0.000 1.937 137 C CB 0.294 28.043 27.740 0.015 0.000 2.341 137 C HN 0.297 nan 8.230 nan 0.000 0.516 138 F N 1.815 121.717 119.950 -0.081 0.000 2.532 138 F HA 0.443 4.969 4.527 -0.000 0.000 0.321 138 F C 0.116 175.712 175.800 -0.341 0.000 1.089 138 F CA -0.704 57.143 58.000 -0.256 0.000 0.926 138 F CB 1.240 39.996 39.000 -0.406 0.000 1.168 138 F HN 0.514 nan 8.300 nan 0.000 0.459 139 E N 3.028 123.133 120.200 -0.157 0.000 2.133 139 E HA 0.353 4.702 4.350 -0.000 0.000 0.274 139 E C -1.412 174.950 176.600 -0.396 0.000 0.930 139 E CA -0.666 55.612 56.400 -0.203 0.000 0.770 139 E CB 0.974 30.607 29.700 -0.112 0.000 1.104 139 E HN 0.406 nan 8.360 nan 0.000 0.403 140 F N 3.391 123.268 119.950 -0.121 0.000 2.443 140 F HA 0.117 4.644 4.527 -0.000 0.000 0.353 140 F C 0.667 176.407 175.800 -0.101 0.000 1.101 140 F CA 0.056 57.991 58.000 -0.107 0.000 1.226 140 F CB 0.513 39.505 39.000 -0.013 0.000 1.140 140 F HN 0.648 nan 8.300 nan 0.000 0.557 141 Y N -0.336 120.133 120.300 0.282 0.000 2.517 141 Y HA -0.020 4.530 4.550 -0.000 0.000 0.281 141 Y C 0.628 176.685 175.900 0.262 0.000 1.125 141 Y CA -0.223 58.002 58.100 0.208 0.000 1.283 141 Y CB 0.048 38.595 38.460 0.145 0.000 1.042 141 Y HN 0.547 nan 8.280 nan 0.000 0.547 142 H N -0.501 118.780 119.070 0.352 0.000 2.587 142 H HA 0.314 4.870 4.556 -0.000 0.000 0.325 142 H C -0.533 174.874 175.328 0.132 0.000 1.012 142 H CA -1.226 54.972 56.048 0.249 0.000 1.213 142 H CB 0.715 30.649 29.762 0.287 0.000 1.431 142 H HN -0.284 nan 8.280 nan 0.000 0.492 143 K N 4.181 124.459 120.400 -0.204 0.000 2.404 143 K HA -0.072 4.248 4.320 -0.000 0.000 0.271 143 K C -0.649 175.574 176.600 -0.627 0.000 1.130 143 K CA 0.227 56.335 56.287 -0.298 0.000 1.181 143 K CB -0.363 32.059 32.500 -0.130 0.000 0.840 143 K HN 0.619 nan 8.250 nan 0.000 0.483 144 c N 6.440 124.651 118.600 -0.648 0.000 2.301 144 c HA 0.157 4.727 4.570 -0.000 0.000 0.313 144 c C 0.297 174.144 174.090 -0.405 0.000 1.121 144 c CA -0.970 54.934 56.329 -0.708 0.000 1.507 144 c CB -0.959 40.780 42.510 -1.286 0.000 1.975 144 c HN 0.823 nan 8.230 nan 0.000 0.425 145 D N 3.182 123.426 120.400 -0.260 0.000 2.348 145 D HA 0.019 4.659 4.640 -0.000 0.000 0.272 145 D C 0.998 177.199 176.300 -0.165 0.000 1.237 145 D CA -0.362 53.537 54.000 -0.168 0.000 1.042 145 D CB 0.209 40.938 40.800 -0.118 0.000 1.117 145 D HN 0.618 nan 8.370 nan 0.000 0.548 146 N N -1.221 117.395 118.700 -0.140 0.000 2.120 146 N HA -0.151 4.589 4.740 -0.000 0.000 0.188 146 N C 1.625 177.051 175.510 -0.140 0.000 1.024 146 N CA 1.754 54.701 53.050 -0.172 0.000 0.852 146 N CB -0.170 38.224 38.487 -0.155 0.000 1.003 146 N HN 0.645 nan 8.380 nan 0.000 0.424 147 T N -2.358 112.135 114.554 -0.102 0.000 3.088 147 T HA 0.002 4.352 4.350 -0.000 0.000 0.259 147 T C 2.112 176.776 174.700 -0.060 0.000 1.122 147 T CA 0.138 62.194 62.100 -0.073 0.000 1.095 147 T CB -0.445 68.389 68.868 -0.056 0.000 0.930 147 T HN 0.313 nan 8.240 nan 0.000 0.508 148 c N 1.307 119.859 118.600 -0.080 0.000 2.500 148 c HA 0.208 4.778 4.570 -0.000 0.000 0.279 148 c C 2.620 176.701 174.090 -0.015 0.000 1.288 148 c CA 0.155 56.453 56.329 -0.051 0.000 1.710 148 c CB -1.151 41.285 42.510 -0.122 0.000 2.052 148 c HN 0.486 nan 8.230 nan 0.000 0.488 149 M N 0.756 120.297 119.600 -0.097 0.000 2.260 149 M HA -0.135 4.345 4.480 -0.000 0.000 0.261 149 M C 1.808 178.069 176.300 -0.065 0.000 1.066 149 M CA 1.634 56.886 55.300 -0.080 0.000 1.082 149 M CB -1.428 31.082 32.600 -0.149 0.000 1.388 149 M HN 0.526 nan 8.290 nan 0.000 0.419 150 E N 0.281 120.447 120.200 -0.058 0.000 2.076 150 E HA -0.087 4.262 4.350 -0.000 0.000 0.190 150 E C 2.001 178.608 176.600 0.012 0.000 0.979 150 E CA 1.498 57.871 56.400 -0.046 0.000 0.807 150 E CB 0.025 29.699 29.700 -0.044 0.000 0.761 150 E HN 0.550 nan 8.360 nan 0.000 0.454 151 S N -0.522 115.216 115.700 0.063 0.000 2.420 151 S HA -0.177 4.293 4.470 -0.000 0.000 0.237 151 S C 1.975 176.700 174.600 0.208 0.000 1.023 151 S CA 1.352 59.632 58.200 0.134 0.000 0.991 151 S CB -0.547 62.732 63.200 0.132 0.000 0.792 151 S HN 0.103 nan 8.310 nan 0.000 0.488 152 V N 1.829 121.853 119.914 0.183 0.000 2.346 152 V HA -0.061 4.059 4.120 -0.000 0.000 0.244 152 V C 2.678 178.771 176.094 -0.002 0.000 1.037 152 V CA 1.691 64.048 62.300 0.095 0.000 1.029 152 V CB -0.691 31.172 31.823 0.067 0.000 0.663 152 V HN 0.440 nan 8.190 nan 0.000 0.454 153 K N 0.797 121.135 120.400 -0.104 0.000 1.985 153 K HA -0.172 4.148 4.320 -0.000 0.000 0.210 153 K C 1.942 178.565 176.600 0.037 0.000 1.047 153 K CA 1.995 58.212 56.287 -0.117 0.000 0.932 153 K CB -0.426 31.957 32.500 -0.195 0.000 0.716 153 K HN 0.405 nan 8.250 nan 0.000 0.439 154 N N -0.330 118.392 118.700 0.037 0.000 2.513 154 N HA -0.106 4.634 4.740 -0.000 0.000 0.187 154 N C 0.908 176.462 175.510 0.073 0.000 1.056 154 N CA 1.073 54.157 53.050 0.058 0.000 0.907 154 N CB 0.037 38.552 38.487 0.047 0.000 0.954 154 N HN 0.470 nan 8.380 nan 0.000 0.445 155 G N -0.501 108.348 108.800 0.083 0.000 2.184 155 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.264 155 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.264 155 G C 0.287 175.251 174.900 0.106 0.000 0.975 155 G CA 0.855 46.009 45.100 0.089 0.000 0.642 155 G HN 0.478 nan 8.290 nan 0.000 0.536 156 T N -2.653 111.969 114.554 0.114 0.000 3.262 156 T HA 0.547 4.896 4.350 -0.000 0.000 0.374 156 T C -0.147 174.655 174.700 0.171 0.000 1.504 156 T CA -0.456 61.716 62.100 0.120 0.000 1.158 156 T CB 0.661 69.576 68.868 0.078 0.000 1.157 156 T HN 0.677 nan 8.240 nan 0.000 0.644 157 Y N 1.060 121.392 120.300 0.054 0.000 2.634 157 Y HA 0.325 4.875 4.550 -0.000 0.000 0.292 157 Y C 0.486 176.421 175.900 0.059 0.000 0.996 157 Y CA -0.799 57.337 58.100 0.060 0.000 1.165 157 Y CB 0.441 38.937 38.460 0.060 0.000 1.194 157 Y HN 0.436 nan 8.280 nan 0.000 0.585 158 D N 0.143 120.653 120.400 0.183 0.000 2.249 158 D HA -0.098 4.542 4.640 -0.000 0.000 0.205 158 D C -0.391 175.999 176.300 0.149 0.000 0.962 158 D CA 1.353 55.447 54.000 0.156 0.000 0.860 158 D CB 0.163 41.042 40.800 0.132 0.000 0.955 158 D HN 0.450 nan 8.370 nan 0.000 0.505 159 Y N 0.919 121.211 120.300 -0.014 0.000 2.836 159 Y HA 0.323 4.873 4.550 -0.000 0.000 0.359 159 Y C -2.359 173.477 175.900 -0.107 0.000 1.060 159 Y CA -2.373 55.703 58.100 -0.040 0.000 1.161 159 Y CB 0.441 38.879 38.460 -0.037 0.000 1.225 159 Y HN -0.148 nan 8.280 nan 0.000 0.621 160 P HA 0.230 nan 4.420 nan 0.000 0.272 160 P C -1.078 176.090 177.300 -0.220 0.000 1.223 160 P CA -0.240 62.686 63.100 -0.291 0.000 0.784 160 P CB 0.754 32.376 31.700 -0.129 0.000 0.923 161 K N 2.508 122.781 120.400 -0.213 0.000 2.705 161 K HA 0.207 4.527 4.320 -0.000 0.000 0.238 161 K C -0.618 175.877 176.600 -0.175 0.000 0.996 161 K CA -0.534 55.655 56.287 -0.162 0.000 1.007 161 K CB 0.763 33.201 32.500 -0.103 0.000 1.206 161 K HN 0.507 nan 8.250 nan 0.000 0.488 162 Y N 0.000 120.160 120.300 -0.233 0.000 2.660 162 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 162 Y CA 0.000 57.978 58.100 -0.203 0.000 1.940 162 Y CB 0.000 38.366 38.460 -0.157 0.000 1.050 162 Y HN 0.000 nan 8.280 nan 0.000 0.758