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 1vbp_1_B DATA FIRST_RESID 2 DATA SEQUENCE SQTITVGSWG GPGGNGWDDG SYTGIRQIEL SYKEAIGSFS VIYDLNGDPF DATA SEQUENCE SGPKHTSKLP YKNVKIELKF PDEFLESVSG YTGPFSALAT PTPVVRSLTF DATA SEQUENCE KTNKGRTFGP YGDEEGTYFN LPIENGLIVG FKGRTGDLLD AIGIHMSL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.538 174.600 -0.103 0.000 1.055 2 S CA 0.000 58.148 58.200 -0.088 0.000 1.107 2 S CB 0.000 63.136 63.200 -0.106 0.000 0.593 3 Q N 1.095 120.835 119.800 -0.100 0.000 2.683 3 Q HA 0.869 5.209 4.340 0.000 0.000 0.302 3 Q C -1.070 174.863 176.000 -0.112 0.000 1.042 3 Q CA -1.126 54.614 55.803 -0.106 0.000 0.773 3 Q CB 1.748 30.447 28.738 -0.065 0.000 1.508 3 Q HN 0.747 nan 8.270 nan 0.000 0.459 4 T N -2.540 111.953 114.554 -0.101 0.000 2.894 4 T HA 0.538 4.888 4.350 0.000 0.000 0.309 4 T C -0.414 174.295 174.700 0.015 0.000 1.208 4 T CA -0.819 61.242 62.100 -0.065 0.000 1.016 4 T CB 0.881 69.677 68.868 -0.121 0.000 1.192 4 T HN 0.587 nan 8.240 nan 0.000 0.491 5 I N 2.582 123.163 120.570 0.018 0.000 2.662 5 I HA 0.168 4.338 4.170 0.000 0.000 0.285 5 I C 0.144 176.302 176.117 0.069 0.000 1.161 5 I CA 0.444 61.761 61.300 0.028 0.000 1.415 5 I CB 0.592 38.602 38.000 0.017 0.000 1.385 5 I HN 0.746 nan 8.210 nan 0.000 0.552 6 T N 6.473 121.058 114.554 0.050 0.000 2.864 6 T HA 0.312 4.662 4.350 0.000 0.000 0.310 6 T C -0.286 174.369 174.700 -0.075 0.000 1.040 6 T CA -0.370 61.738 62.100 0.013 0.000 0.977 6 T CB 1.499 70.384 68.868 0.029 0.000 0.976 6 T HN 0.308 nan 8.240 nan 0.000 0.459 7 V N 2.867 122.739 119.914 -0.069 0.000 2.834 7 V HA 0.995 5.115 4.120 0.000 0.000 0.313 7 V C 0.411 176.356 176.094 -0.249 0.000 1.060 7 V CA 0.758 62.991 62.300 -0.112 0.000 0.989 7 V CB 1.214 33.055 31.823 0.030 0.000 1.041 7 V HN 1.221 nan 8.190 nan 0.000 0.459 8 G N 2.451 110.875 108.800 -0.626 0.000 2.347 8 G HA2 0.382 4.342 3.960 0.000 0.000 0.341 8 G HA3 0.382 4.342 3.960 0.000 0.000 0.341 8 G C -0.305 174.025 174.900 -0.949 0.000 1.287 8 G CA -0.043 44.424 45.100 -1.055 0.000 0.984 8 G HN 1.802 nan 8.290 nan 0.000 0.526 9 S N -0.815 114.400 115.700 -0.808 0.000 4.163 9 S HA -0.076 4.394 4.470 0.000 0.000 0.380 9 S C -0.435 173.782 174.600 -0.638 0.000 0.924 9 S CA 0.242 58.105 58.200 -0.563 0.000 0.960 9 S CB -1.456 61.464 63.200 -0.466 0.000 0.728 9 S HN 0.967 nan 8.310 nan 0.000 0.591 10 W N 1.702 122.771 121.300 -0.385 0.000 2.332 10 W HA 0.568 5.228 4.660 0.000 0.000 0.306 10 W C 0.894 177.204 176.519 -0.348 0.000 1.149 10 W CA 0.836 57.876 57.345 -0.509 0.000 1.271 10 W CB 0.993 29.773 29.460 -1.133 0.000 1.243 10 W HN 0.926 nan 8.180 nan 0.000 0.459 11 G N 1.613 110.386 108.800 -0.045 0.000 2.293 11 G HA2 0.185 4.145 3.960 0.000 0.000 0.282 11 G HA3 0.185 4.145 3.960 0.000 0.000 0.282 11 G C -0.518 174.372 174.900 -0.016 0.000 1.299 11 G CA -0.569 44.533 45.100 0.004 0.000 1.018 11 G HN 0.634 nan 8.290 nan 0.000 0.478 12 G N -0.493 108.311 108.800 0.008 0.000 2.504 12 G HA2 0.658 4.618 3.960 0.000 0.000 0.288 12 G HA3 0.658 4.618 3.960 0.000 0.000 0.288 12 G C -0.970 173.919 174.900 -0.018 0.000 1.182 12 G CA -0.336 44.768 45.100 0.007 0.000 0.894 12 G HN 0.600 nan 8.290 nan 0.000 0.521 13 P HA 0.131 nan 4.420 nan 0.000 0.255 13 P C 1.068 178.368 177.300 -0.001 0.000 1.248 13 P CA 0.133 63.218 63.100 -0.024 0.000 0.807 13 P CB 0.579 32.265 31.700 -0.025 0.000 1.150 14 G N 0.230 109.042 108.800 0.020 0.000 2.485 14 G HA2 0.441 4.401 3.960 0.000 0.000 0.260 14 G HA3 0.441 4.401 3.960 0.000 0.000 0.260 14 G C 0.404 175.336 174.900 0.052 0.000 1.459 14 G CA 0.218 45.341 45.100 0.039 0.000 1.060 14 G HN 0.405 nan 8.290 nan 0.000 0.546 15 G N -1.122 107.720 108.800 0.070 0.000 2.791 15 G HA2 -0.255 3.705 3.960 0.000 0.000 0.256 15 G HA3 -0.255 3.705 3.960 0.000 0.000 0.256 15 G C -0.118 174.841 174.900 0.099 0.000 1.380 15 G CA 0.227 45.384 45.100 0.094 0.000 0.904 15 G HN 0.877 nan 8.290 nan 0.000 0.563 16 N N 0.263 119.047 118.700 0.139 0.000 2.456 16 N HA 0.534 5.274 4.740 0.000 0.000 0.288 16 N C 0.700 176.349 175.510 0.231 0.000 1.059 16 N CA -0.091 53.051 53.050 0.153 0.000 0.946 16 N CB 1.187 39.762 38.487 0.148 0.000 1.150 16 N HN 0.887 nan 8.380 nan 0.000 0.479 17 G N 1.586 110.487 108.800 0.168 0.000 2.569 17 G HA2 0.334 4.294 3.960 0.000 0.000 0.249 17 G HA3 0.334 4.294 3.960 0.000 0.000 0.249 17 G C -0.830 174.264 174.900 0.324 0.000 1.216 17 G CA -0.389 44.799 45.100 0.146 0.000 0.845 17 G HN 0.681 nan 8.290 nan 0.000 0.568 18 W N 0.095 121.450 121.300 0.091 0.000 2.937 18 W HA 0.613 5.273 4.660 0.000 0.000 0.360 18 W C -2.270 174.328 176.519 0.131 0.000 1.215 18 W CA -1.078 56.363 57.345 0.160 0.000 1.183 18 W CB 1.650 31.305 29.460 0.325 0.000 1.458 18 W HN 0.537 nan 8.180 nan 0.000 0.574 19 D N 0.541 121.284 120.400 0.571 0.000 2.419 19 D HA 0.138 4.778 4.640 0.000 0.000 0.219 19 D C -0.112 176.548 176.300 0.600 0.000 1.349 19 D CA -0.235 54.017 54.000 0.420 0.000 0.964 19 D CB 1.264 42.197 40.800 0.221 0.000 1.463 19 D HN 0.190 nan 8.370 nan 0.000 0.573 20 D N 2.083 122.957 120.400 0.791 0.000 2.104 20 D HA 0.241 4.881 4.640 0.000 0.000 0.194 20 D C 1.294 177.980 176.300 0.642 0.000 0.994 20 D CA 2.253 56.713 54.000 0.766 0.000 0.830 20 D CB -0.072 41.298 40.800 0.951 0.000 0.959 20 D HN 0.753 nan 8.370 nan 0.000 0.452 21 G N -1.800 107.333 108.800 0.555 0.000 2.343 21 G HA2 0.046 4.006 3.960 0.000 0.000 0.562 21 G HA3 0.046 4.006 3.960 0.000 0.000 0.562 21 G C -1.036 173.881 174.900 0.030 0.000 1.269 21 G CA -0.309 44.917 45.100 0.210 0.000 1.011 21 G HN 0.081 nan 8.290 nan 0.000 0.498 22 S N 0.180 115.610 115.700 -0.451 0.000 2.442 22 S HA 0.815 5.285 4.470 0.000 0.000 0.297 22 S C -0.775 173.432 174.600 -0.655 0.000 1.131 22 S CA -0.342 57.602 58.200 -0.427 0.000 1.092 22 S CB 1.191 64.114 63.200 -0.461 0.000 0.998 22 S HN 0.542 nan 8.310 nan 0.000 0.478 23 Y N 0.622 120.714 120.300 -0.348 0.000 3.175 23 Y HA 0.432 4.982 4.550 0.000 0.000 0.313 23 Y C 1.945 177.764 175.900 -0.135 0.000 1.525 23 Y CA -1.094 56.844 58.100 -0.270 0.000 0.992 23 Y CB -0.047 38.212 38.460 -0.334 0.000 1.347 23 Y HN 0.488 nan 8.280 nan 0.000 0.691 24 T N -0.704 113.930 114.554 0.132 0.000 3.040 24 T HA 0.453 4.803 4.350 0.000 0.000 0.252 24 T C 0.296 175.109 174.700 0.188 0.000 1.064 24 T CA 0.854 63.025 62.100 0.118 0.000 1.110 24 T CB 0.137 69.086 68.868 0.135 0.000 0.921 24 T HN 0.849 nan 8.240 nan 0.000 0.480 25 G N 0.314 109.257 108.800 0.239 0.000 2.328 25 G HA2 0.490 4.450 3.960 0.000 0.000 0.295 25 G HA3 0.490 4.450 3.960 0.000 0.000 0.295 25 G C -2.034 173.056 174.900 0.317 0.000 1.413 25 G CA -1.069 44.227 45.100 0.327 0.000 0.817 25 G HN 0.201 nan 8.290 nan 0.000 0.546 26 I N 0.752 121.538 120.570 0.360 0.000 2.336 26 I HA 0.388 4.558 4.170 0.000 0.000 0.292 26 I C 1.194 177.410 176.117 0.165 0.000 0.991 26 I CA -0.742 60.730 61.300 0.286 0.000 1.227 26 I CB 1.986 40.167 38.000 0.302 0.000 1.366 26 I HN 0.622 nan 8.210 nan 0.000 0.466 27 R N 3.282 123.760 120.500 -0.036 0.000 2.191 27 R HA 0.254 4.594 4.340 0.000 0.000 0.196 27 R C 0.422 176.671 176.300 -0.084 0.000 0.991 27 R CA 0.060 56.089 56.100 -0.119 0.000 1.075 27 R CB 0.532 30.663 30.300 -0.283 0.000 1.040 27 R HN 0.571 nan 8.270 nan 0.000 0.526 28 Q N 0.660 120.370 119.800 -0.149 0.000 2.426 28 Q HA 0.380 4.720 4.340 0.000 0.000 0.278 28 Q C -1.820 173.996 176.000 -0.307 0.000 1.007 28 Q CA -0.481 55.207 55.803 -0.192 0.000 0.850 28 Q CB 2.463 31.108 28.738 -0.155 0.000 1.427 28 Q HN 0.093 nan 8.270 nan 0.000 0.391 29 I N 2.362 122.718 120.570 -0.356 0.000 2.447 29 I HA 0.381 4.551 4.170 0.000 0.000 0.287 29 I C -0.406 175.458 176.117 -0.421 0.000 1.023 29 I CA -0.520 60.471 61.300 -0.515 0.000 1.083 29 I CB 2.092 39.694 38.000 -0.662 0.000 1.245 29 I HN 0.568 nan 8.210 nan 0.000 0.434 30 E N 7.174 127.106 120.200 -0.446 0.000 2.202 30 E HA 0.791 5.141 4.350 0.000 0.000 0.272 30 E C -1.567 174.850 176.600 -0.305 0.000 0.951 30 E CA -0.707 55.512 56.400 -0.301 0.000 0.813 30 E CB 2.254 31.817 29.700 -0.229 0.000 1.151 30 E HN 0.503 nan 8.360 nan 0.000 0.398 31 L N 0.204 121.335 121.223 -0.152 0.000 2.866 31 L HA 0.473 4.813 4.340 0.000 0.000 0.262 31 L C -1.549 175.367 176.870 0.077 0.000 0.986 31 L CA -0.734 54.089 54.840 -0.027 0.000 0.925 31 L CB 1.602 43.692 42.059 0.051 0.000 1.484 31 L HN 0.405 nan 8.230 nan 0.000 0.414 32 S N 0.961 116.754 115.700 0.155 0.000 2.454 32 S HA 0.883 5.353 4.470 0.000 0.000 0.306 32 S C -0.906 173.947 174.600 0.421 0.000 1.100 32 S CA -0.373 57.971 58.200 0.240 0.000 1.087 32 S CB 1.058 64.343 63.200 0.141 0.000 1.019 32 S HN 1.558 nan 8.310 nan 0.000 0.480 33 Y N 0.697 121.181 120.300 0.306 0.000 2.553 33 Y HA 0.804 5.354 4.550 0.000 0.000 0.347 33 Y C -0.312 175.673 175.900 0.141 0.000 1.019 33 Y CA -1.105 57.214 58.100 0.366 0.000 1.032 33 Y CB 1.495 40.095 38.460 0.235 0.000 1.284 33 Y HN 0.795 nan 8.280 nan 0.000 0.466 34 K N 0.398 120.657 120.400 -0.235 0.000 2.974 34 K HA 0.241 4.561 4.320 0.000 0.000 0.295 34 K C 0.137 176.607 176.600 -0.217 0.000 1.620 34 K CA 0.027 55.926 56.287 -0.646 0.000 1.124 34 K CB 0.364 31.948 32.500 -1.527 0.000 3.020 34 K HN 0.708 nan 8.250 nan 0.000 0.895 35 E N 0.968 121.046 120.200 -0.203 0.000 2.479 35 E HA 0.286 4.636 4.350 0.000 0.000 0.193 35 E C -0.232 176.271 176.600 -0.162 0.000 1.049 35 E CA 0.101 56.458 56.400 -0.071 0.000 0.870 35 E CB 1.299 31.048 29.700 0.080 0.000 0.944 35 E HN 0.418 nan 8.360 nan 0.000 0.492 36 A N 0.052 122.873 122.820 0.003 0.000 2.467 36 A HA 0.574 4.894 4.320 0.000 0.000 0.301 36 A C -1.485 176.281 177.584 0.304 0.000 1.126 36 A CA -0.714 51.332 52.037 0.014 0.000 0.632 36 A CB 0.568 19.405 19.000 -0.271 0.000 1.331 36 A HN 0.033 nan 8.150 nan 0.000 0.482 37 I N 0.910 121.608 120.570 0.214 0.000 2.336 37 I HA 0.547 4.717 4.170 0.000 0.000 0.292 37 I C 1.028 177.231 176.117 0.144 0.000 0.991 37 I CA 0.895 62.347 61.300 0.253 0.000 1.227 37 I CB 1.741 39.873 38.000 0.219 0.000 1.366 37 I HN 0.860 nan 8.210 nan 0.000 0.466 38 G N 3.387 112.233 108.800 0.076 0.000 2.529 38 G HA2 0.119 4.079 3.960 0.000 0.000 0.220 38 G HA3 0.119 4.079 3.960 0.000 0.000 0.220 38 G C 0.004 174.925 174.900 0.034 0.000 1.976 38 G CA -0.100 44.944 45.100 -0.093 0.000 0.789 38 G HN 0.506 nan 8.290 nan 0.000 0.695 39 S N 0.116 115.827 115.700 0.018 0.000 2.560 39 S HA 0.432 4.902 4.470 0.000 0.000 0.284 39 S C -1.085 173.619 174.600 0.173 0.000 1.327 39 S CA 0.200 58.437 58.200 0.061 0.000 1.055 39 S CB 0.693 63.898 63.200 0.008 0.000 0.868 39 S HN 0.402 nan 8.310 nan 0.000 0.506 40 F N 2.313 122.240 119.950 -0.039 0.000 3.152 40 F HA 0.435 4.962 4.527 0.000 0.000 0.367 40 F C -0.354 175.376 175.800 -0.118 0.000 1.272 40 F CA -0.232 57.730 58.000 -0.063 0.000 1.172 40 F CB 0.791 39.787 39.000 -0.008 0.000 1.552 40 F HN 0.573 nan 8.300 nan 0.000 0.616 41 S N 4.179 119.616 115.700 -0.439 0.000 2.759 41 S HA 0.969 5.439 4.470 0.000 0.000 0.310 41 S C -1.632 172.564 174.600 -0.674 0.000 1.123 41 S CA -0.271 57.692 58.200 -0.394 0.000 0.959 41 S CB 1.865 64.904 63.200 -0.268 0.000 1.172 41 S HN 1.217 nan 8.310 nan 0.000 0.539 42 V N 1.686 121.264 119.914 -0.560 0.000 3.098 42 V HA 0.521 4.641 4.120 0.000 0.000 0.294 42 V C -1.991 173.711 176.094 -0.654 0.000 1.351 42 V CA -0.702 61.192 62.300 -0.677 0.000 0.999 42 V CB 1.912 33.234 31.823 -0.834 0.000 1.104 42 V HN 0.925 nan 8.190 nan 0.000 0.438 43 I N 6.633 126.894 120.570 -0.515 0.000 2.359 43 I HA 0.430 4.600 4.170 0.000 0.000 0.284 43 I C -0.947 174.992 176.117 -0.296 0.000 1.018 43 I CA -0.464 60.620 61.300 -0.360 0.000 1.173 43 I CB 1.161 39.026 38.000 -0.225 0.000 1.326 43 I HN 0.589 nan 8.210 nan 0.000 0.462 44 Y N 3.519 123.750 120.300 -0.116 0.000 2.326 44 Y HA 0.255 4.805 4.550 0.000 0.000 0.324 44 Y C 0.401 176.261 175.900 -0.067 0.000 1.291 44 Y CA -0.821 57.204 58.100 -0.123 0.000 1.348 44 Y CB 0.502 38.740 38.460 -0.370 0.000 1.294 44 Y HN 0.477 nan 8.280 nan 0.000 0.525 45 D N 0.479 120.939 120.400 0.100 0.000 2.168 45 D HA 0.409 5.049 4.640 0.000 0.000 0.246 45 D C -1.593 174.788 176.300 0.134 0.000 1.050 45 D CA -0.406 53.559 54.000 -0.057 0.000 0.857 45 D CB 0.884 41.442 40.800 -0.404 0.000 1.169 45 D HN 0.380 nan 8.370 nan 0.000 0.453 46 L N 3.832 125.138 121.223 0.139 0.000 2.457 46 L HA 0.427 4.767 4.340 0.000 0.000 0.252 46 L C -0.877 176.058 176.870 0.109 0.000 1.132 46 L CA -0.266 54.664 54.840 0.151 0.000 0.938 46 L CB -0.364 41.824 42.059 0.215 0.000 1.246 46 L HN 0.667 nan 8.230 nan 0.000 0.476 47 N N 3.300 122.061 118.700 0.101 0.000 2.726 47 N HA -0.155 4.585 4.740 0.000 0.000 0.253 47 N C 1.002 176.573 175.510 0.101 0.000 1.059 47 N CA 0.875 53.980 53.050 0.091 0.000 0.701 47 N CB -1.014 37.510 38.487 0.061 0.000 0.899 47 N HN 1.031 nan 8.380 nan 0.000 0.548 48 G N -1.380 107.503 108.800 0.137 0.000 2.304 48 G HA2 -0.314 3.646 3.960 0.000 0.000 0.252 48 G HA3 -0.314 3.646 3.960 0.000 0.000 0.252 48 G C -0.252 174.688 174.900 0.067 0.000 1.014 48 G CA 0.609 45.790 45.100 0.135 0.000 0.619 48 G HN 0.527 nan 8.290 nan 0.000 0.525 49 D N 1.327 121.760 120.400 0.054 0.000 2.248 49 D HA 0.565 5.205 4.640 0.000 0.000 0.246 49 D C -2.548 173.771 176.300 0.032 0.000 1.027 49 D CA -1.615 52.406 54.000 0.034 0.000 0.853 49 D CB 1.834 42.666 40.800 0.053 0.000 1.243 49 D HN -0.009 nan 8.370 nan 0.000 0.462 50 P HA 0.084 nan 4.420 nan 0.000 0.263 50 P C -0.840 176.501 177.300 0.069 0.000 1.195 50 P CA 0.073 63.163 63.100 -0.015 0.000 0.762 50 P CB 0.102 31.764 31.700 -0.063 0.000 0.799 51 F N 3.253 123.193 119.950 -0.016 0.000 2.499 51 F HA 0.325 4.852 4.527 0.000 0.000 0.333 51 F C -0.289 175.491 175.800 -0.034 0.000 1.138 51 F CA -0.659 57.363 58.000 0.036 0.000 0.945 51 F CB 1.016 40.119 39.000 0.171 0.000 1.181 51 F HN 0.109 nan 8.300 nan 0.000 0.435 52 S N 4.443 119.964 115.700 -0.298 0.000 2.443 52 S HA 0.416 4.886 4.470 0.000 0.000 0.284 52 S C 0.616 175.207 174.600 -0.016 0.000 1.206 52 S CA -0.302 57.778 58.200 -0.200 0.000 1.074 52 S CB 0.338 63.378 63.200 -0.267 0.000 0.963 52 S HN 0.952 nan 8.310 nan 0.000 0.501 53 G N 3.733 112.522 108.800 -0.019 0.000 2.527 53 G HA2 0.427 4.387 3.960 0.000 0.000 0.248 53 G HA3 0.427 4.387 3.960 0.000 0.000 0.248 53 G C -2.626 172.297 174.900 0.040 0.000 1.231 53 G CA -1.454 43.695 45.100 0.083 0.000 0.838 53 G HN 0.366 nan 8.290 nan 0.000 0.570 54 P HA 0.040 nan 4.420 nan 0.000 0.267 54 P C -0.201 176.947 177.300 -0.254 0.000 1.195 54 P CA 0.162 63.236 63.100 -0.044 0.000 0.773 54 P CB 0.433 32.141 31.700 0.012 0.000 0.837 55 K N 2.134 122.326 120.400 -0.347 0.000 2.205 55 K HA 0.228 4.548 4.320 0.000 0.000 0.279 55 K C -0.170 176.021 176.600 -0.681 0.000 1.027 55 K CA -0.041 56.020 56.287 -0.378 0.000 0.932 55 K CB 0.357 32.719 32.500 -0.231 0.000 1.032 55 K HN 0.537 nan 8.250 nan 0.000 0.466 56 H N -0.236 118.675 119.070 -0.265 0.000 2.535 56 H HA 0.121 4.677 4.556 0.000 0.000 0.232 56 H C -0.586 174.651 175.328 -0.152 0.000 1.405 56 H CA -0.407 55.452 56.048 -0.315 0.000 1.224 56 H CB 0.433 29.840 29.762 -0.591 0.000 1.763 56 H HN 0.480 nan 8.280 nan 0.000 0.529 57 T N -1.603 112.909 114.554 -0.069 0.000 2.856 57 T HA 0.354 4.704 4.350 0.000 0.000 0.292 57 T C 0.537 175.214 174.700 -0.037 0.000 0.980 57 T CA -0.875 61.197 62.100 -0.046 0.000 1.091 57 T CB 1.912 70.741 68.868 -0.066 0.000 0.936 57 T HN 0.279 nan 8.240 nan 0.000 0.503 58 S N 1.331 117.003 115.700 -0.047 0.000 2.462 58 S HA 0.323 4.793 4.470 0.000 0.000 0.294 58 S C 1.137 175.687 174.600 -0.083 0.000 1.144 58 S CA -0.844 57.312 58.200 -0.074 0.000 1.088 58 S CB 0.906 64.022 63.200 -0.141 0.000 1.009 58 S HN 0.707 nan 8.310 nan 0.000 0.484 59 K N 3.428 123.795 120.400 -0.055 0.000 2.089 59 K HA 0.017 4.337 4.320 0.000 0.000 0.210 59 K C 0.597 177.178 176.600 -0.031 0.000 1.048 59 K CA 1.031 57.298 56.287 -0.033 0.000 0.926 59 K CB -0.489 32.003 32.500 -0.014 0.000 0.714 59 K HN 0.582 nan 8.250 nan 0.000 0.448 60 L N 1.933 123.118 121.223 -0.064 0.000 2.586 60 L HA -0.106 4.234 4.340 0.000 0.000 0.307 60 L C -1.750 175.167 176.870 0.078 0.000 1.274 60 L CA 0.106 54.936 54.840 -0.017 0.000 0.857 60 L CB -0.661 41.271 42.059 -0.212 0.000 1.099 60 L HN 0.216 nan 8.230 nan 0.000 0.525 61 P HA 0.155 nan 4.420 nan 0.000 0.219 61 P C -0.755 176.742 177.300 0.328 0.000 1.832 61 P CA -0.275 62.951 63.100 0.210 0.000 1.014 61 P CB 0.010 31.782 31.700 0.121 0.000 1.939 62 Y N 0.674 120.955 120.300 -0.032 0.000 2.408 62 Y HA 0.325 4.875 4.550 0.000 0.000 0.324 62 Y C 1.412 177.239 175.900 -0.122 0.000 1.302 62 Y CA -1.481 56.566 58.100 -0.089 0.000 1.384 62 Y CB 0.832 39.257 38.460 -0.058 0.000 1.367 62 Y HN 0.009 nan 8.280 nan 0.000 0.525 63 K N 1.884 122.197 120.400 -0.145 0.000 2.297 63 K HA 0.205 4.525 4.320 0.000 0.000 0.286 63 K C -0.467 176.155 176.600 0.037 0.000 1.053 63 K CA -0.501 55.702 56.287 -0.140 0.000 0.940 63 K CB 0.385 32.680 32.500 -0.340 0.000 1.019 63 K HN 0.499 nan 8.250 nan 0.000 0.475 64 N N 1.669 120.418 118.700 0.082 0.000 2.515 64 N HA 0.340 5.080 4.740 0.000 0.000 0.279 64 N C -0.728 174.846 175.510 0.107 0.000 1.164 64 N CA -0.350 52.759 53.050 0.097 0.000 0.982 64 N CB 1.758 40.270 38.487 0.040 0.000 1.170 64 N HN 0.341 nan 8.380 nan 0.000 0.474 65 V N -1.637 118.304 119.914 0.045 0.000 2.932 65 V HA 0.515 4.635 4.120 0.000 0.000 0.307 65 V C -0.723 175.338 176.094 -0.054 0.000 1.147 65 V CA -1.030 61.267 62.300 -0.006 0.000 0.951 65 V CB 2.083 33.842 31.823 -0.107 0.000 1.031 65 V HN 0.428 nan 8.190 nan 0.000 0.426 66 K N 3.812 124.201 120.400 -0.017 0.000 2.235 66 K HA 0.657 4.977 4.320 0.000 0.000 0.266 66 K C -1.088 175.537 176.600 0.042 0.000 0.980 66 K CA -0.576 55.694 56.287 -0.028 0.000 0.849 66 K CB 2.153 34.644 32.500 -0.015 0.000 1.098 66 K HN 0.722 nan 8.250 nan 0.000 0.445 67 I N 3.846 124.412 120.570 -0.006 0.000 2.347 67 I HA 0.099 4.269 4.170 0.000 0.000 0.283 67 I C -0.236 175.875 176.117 -0.010 0.000 1.058 67 I CA -0.289 61.063 61.300 0.086 0.000 1.202 67 I CB 0.842 38.738 38.000 -0.174 0.000 1.386 67 I HN 0.449 nan 8.210 nan 0.000 0.475 68 E N 5.997 126.269 120.200 0.120 0.000 2.044 68 E HA 0.272 4.622 4.350 0.000 0.000 0.282 68 E C -0.788 175.867 176.600 0.090 0.000 1.031 68 E CA -0.811 55.625 56.400 0.061 0.000 0.824 68 E CB 1.429 31.172 29.700 0.071 0.000 1.076 68 E HN 0.323 nan 8.360 nan 0.000 0.395 69 L N 3.155 124.390 121.223 0.020 0.000 2.397 69 L HA 0.078 4.418 4.340 0.000 0.000 0.271 69 L C 0.772 177.727 176.870 0.142 0.000 1.148 69 L CA 0.307 55.182 54.840 0.058 0.000 0.825 69 L CB 0.591 42.676 42.059 0.042 0.000 1.117 69 L HN 0.344 nan 8.230 nan 0.000 0.456 70 K N 4.532 125.025 120.400 0.154 0.000 3.006 70 K HA 0.071 4.391 4.320 0.000 0.000 0.265 70 K C -0.173 176.552 176.600 0.208 0.000 1.279 70 K CA -0.207 56.177 56.287 0.160 0.000 1.229 70 K CB -0.441 32.133 32.500 0.123 0.000 1.555 70 K HN 0.373 nan 8.250 nan 0.000 0.300 71 F N 2.479 122.477 119.950 0.080 0.000 2.545 71 F HA 0.039 4.566 4.527 0.000 0.000 0.348 71 F C -1.116 174.730 175.800 0.076 0.000 1.163 71 F CA -1.301 56.755 58.000 0.094 0.000 1.331 71 F CB 0.795 39.842 39.000 0.079 0.000 1.138 71 F HN 0.253 nan 8.300 nan 0.000 0.602 72 P HA 0.056 nan 4.420 nan 0.000 0.262 72 P C 0.101 177.153 177.300 -0.412 0.000 1.304 72 P CA 0.394 62.748 63.100 -1.244 0.000 0.859 72 P CB 0.232 31.146 31.700 -1.310 0.000 1.310 73 D N 0.548 120.881 120.400 -0.112 0.000 2.149 73 D HA -0.054 4.586 4.640 0.000 0.000 0.201 73 D C 0.699 177.109 176.300 0.185 0.000 0.972 73 D CA 1.042 55.056 54.000 0.024 0.000 0.835 73 D CB 0.615 41.441 40.800 0.042 0.000 0.966 73 D HN 0.392 nan 8.370 nan 0.000 0.476 74 E N -0.331 119.984 120.200 0.192 0.000 2.207 74 E HA 0.439 4.789 4.350 0.000 0.000 0.270 74 E C -1.227 175.582 176.600 0.348 0.000 0.927 74 E CA -0.571 55.950 56.400 0.202 0.000 0.799 74 E CB 1.258 31.015 29.700 0.095 0.000 1.172 74 E HN -0.073 nan 8.360 nan 0.000 0.404 75 F N 0.490 120.461 119.950 0.036 0.000 2.725 75 F HA 0.344 4.871 4.527 0.000 0.000 0.309 75 F C -1.742 174.090 175.800 0.054 0.000 1.132 75 F CA -1.492 56.543 58.000 0.058 0.000 0.957 75 F CB 0.232 39.264 39.000 0.055 0.000 1.286 75 F HN 0.160 nan 8.300 nan 0.000 0.440 76 L N 2.034 123.278 121.223 0.036 0.000 2.514 76 L HA 0.146 4.486 4.340 0.000 0.000 0.280 76 L C 1.278 178.125 176.870 -0.037 0.000 1.223 76 L CA 0.710 55.549 54.840 -0.001 0.000 0.864 76 L CB 0.232 42.380 42.059 0.148 0.000 1.118 76 L HN 0.955 nan 8.230 nan 0.000 0.494 77 E N 0.322 120.483 120.200 -0.066 0.000 2.511 77 E HA 0.146 4.496 4.350 0.000 0.000 0.209 77 E C -0.047 176.578 176.600 0.040 0.000 0.986 77 E CA 0.182 56.556 56.400 -0.043 0.000 0.974 77 E CB 0.699 30.333 29.700 -0.110 0.000 1.030 77 E HN 0.609 nan 8.360 nan 0.000 0.490 78 S N -0.732 115.017 115.700 0.083 0.000 2.578 78 S HA 0.427 4.897 4.470 0.000 0.000 0.272 78 S C -1.981 172.700 174.600 0.134 0.000 1.145 78 S CA -0.666 57.583 58.200 0.081 0.000 0.835 78 S CB 1.814 65.038 63.200 0.041 0.000 1.104 78 S HN -0.074 nan 8.310 nan 0.000 0.458 79 V N 3.116 123.059 119.914 0.048 0.000 2.532 79 V HA 0.603 4.723 4.120 0.000 0.000 0.294 79 V C -0.148 175.837 176.094 -0.181 0.000 1.036 79 V CA -0.512 61.786 62.300 -0.003 0.000 0.876 79 V CB 1.318 33.222 31.823 0.136 0.000 1.012 79 V HN 0.892 nan 8.190 nan 0.000 0.432 80 S N 2.226 117.751 115.700 -0.292 0.000 2.786 80 S HA 1.028 5.498 4.470 0.000 0.000 0.307 80 S C 0.255 174.386 174.600 -0.782 0.000 1.121 80 S CA -0.231 57.683 58.200 -0.478 0.000 0.975 80 S CB 2.062 65.240 63.200 -0.035 0.000 1.220 80 S HN 1.509 nan 8.310 nan 0.000 0.550 81 G N -0.542 107.683 108.800 -0.959 0.000 2.350 81 G HA2 0.391 4.351 3.960 0.000 0.000 0.304 81 G HA3 0.391 4.351 3.960 0.000 0.000 0.304 81 G C -2.501 172.054 174.900 -0.574 0.000 1.421 81 G CA -0.851 43.830 45.100 -0.698 0.000 0.934 81 G HN 0.398 nan 8.290 nan 0.000 0.632 82 Y N -0.136 120.062 120.300 -0.169 0.000 2.562 82 Y HA 0.846 5.396 4.550 0.000 0.000 0.343 82 Y C 0.869 176.886 175.900 0.195 0.000 1.025 82 Y CA -0.081 58.047 58.100 0.046 0.000 1.082 82 Y CB 2.757 41.231 38.460 0.024 0.000 1.264 82 Y HN 0.952 nan 8.280 nan 0.000 0.478 83 T N -1.085 113.682 114.554 0.355 0.000 2.883 83 T HA 0.934 5.284 4.350 0.000 0.000 0.301 83 T C -0.342 174.477 174.700 0.199 0.000 1.158 83 T CA -0.526 61.729 62.100 0.259 0.000 1.007 83 T CB 2.052 71.073 68.868 0.254 0.000 1.186 83 T HN 1.268 nan 8.240 nan 0.000 0.499 84 G N 0.730 109.623 108.800 0.155 0.000 2.336 84 G HA2 0.485 4.445 3.960 0.000 0.000 0.300 84 G HA3 0.485 4.445 3.960 0.000 0.000 0.300 84 G C -3.381 171.607 174.900 0.147 0.000 1.375 84 G CA -0.841 44.343 45.100 0.140 0.000 0.885 84 G HN 0.754 nan 8.290 nan 0.000 0.599 85 P HA 0.523 nan 4.420 nan 0.000 0.282 85 P C -0.700 176.777 177.300 0.295 0.000 1.273 85 P CA 0.176 63.384 63.100 0.180 0.000 0.809 85 P CB 0.231 32.014 31.700 0.138 0.000 1.246 86 F N -2.068 117.924 119.950 0.069 0.000 2.680 86 F HA 0.250 4.777 4.527 0.000 0.000 0.315 86 F C -0.157 175.679 175.800 0.061 0.000 1.099 86 F CA -0.503 57.540 58.000 0.072 0.000 1.033 86 F CB 0.201 39.254 39.000 0.089 0.000 1.285 86 F HN 0.168 nan 8.300 nan 0.000 0.457 87 S N 3.082 118.682 115.700 -0.166 0.000 2.375 87 S HA 0.443 4.913 4.470 0.000 0.000 0.231 87 S C 1.135 175.317 174.600 -0.697 0.000 1.319 87 S CA 0.208 58.216 58.200 -0.321 0.000 0.983 87 S CB -0.522 62.572 63.200 -0.177 0.000 0.889 87 S HN 1.789 nan 8.310 nan 0.000 0.489 88 A N -0.414 122.107 122.820 -0.497 0.000 2.655 88 A HA -0.187 4.133 4.320 0.000 0.000 0.321 88 A C 0.061 177.435 177.584 -0.351 0.000 1.525 88 A CA 1.111 52.901 52.037 -0.412 0.000 1.008 88 A CB -1.826 16.922 19.000 -0.422 0.000 0.923 88 A HN 0.460 nan 8.150 nan 0.000 0.461 89 L N -3.304 117.750 121.223 -0.282 0.000 2.505 89 L HA 0.513 4.853 4.340 0.000 0.000 0.266 89 L C 1.255 178.090 176.870 -0.057 0.000 0.954 89 L CA -0.266 54.498 54.840 -0.127 0.000 0.852 89 L CB 1.745 43.763 42.059 -0.068 0.000 1.282 89 L HN 0.218 nan 8.230 nan 0.000 0.403 90 A N 1.493 124.299 122.820 -0.024 0.000 1.902 90 A HA -0.067 4.253 4.320 0.000 0.000 0.217 90 A C 1.146 178.735 177.584 0.009 0.000 1.181 90 A CA 1.743 53.776 52.037 -0.008 0.000 0.623 90 A CB -0.635 18.365 19.000 0.001 0.000 0.818 90 A HN 0.740 nan 8.150 nan 0.000 0.443 91 T N -1.646 112.922 114.554 0.024 0.000 2.901 91 T HA 0.399 4.749 4.350 0.000 0.000 0.301 91 T C -1.359 173.370 174.700 0.050 0.000 1.012 91 T CA -0.889 61.234 62.100 0.040 0.000 1.135 91 T CB 1.338 70.239 68.868 0.054 0.000 0.936 91 T HN 0.257 nan 8.240 nan 0.000 0.539 92 P HA 0.092 nan 4.420 nan 0.000 0.257 92 P C 0.796 178.137 177.300 0.069 0.000 1.241 92 P CA -0.030 63.104 63.100 0.055 0.000 0.816 92 P CB -0.115 31.609 31.700 0.040 0.000 1.150 93 T N -0.849 113.746 114.554 0.068 0.000 2.734 93 T HA 0.273 4.623 4.350 0.000 0.000 0.314 93 T C -2.555 172.202 174.700 0.095 0.000 1.057 93 T CA -1.157 60.984 62.100 0.068 0.000 1.047 93 T CB -0.239 68.663 68.868 0.057 0.000 0.991 93 T HN -0.084 nan 8.240 nan 0.000 0.540 94 P HA 0.578 nan 4.420 nan 0.000 0.282 94 P C -0.801 176.561 177.300 0.103 0.000 1.259 94 P CA -0.692 62.470 63.100 0.104 0.000 0.826 94 P CB 1.237 32.989 31.700 0.086 0.000 1.064 95 V N -1.862 118.122 119.914 0.117 0.000 3.206 95 V HA 0.477 4.597 4.120 0.000 0.000 0.305 95 V C -0.720 175.439 176.094 0.108 0.000 1.257 95 V CA -1.171 61.193 62.300 0.105 0.000 1.057 95 V CB 1.591 33.485 31.823 0.119 0.000 1.075 95 V HN 0.151 nan 8.190 nan 0.000 0.443 96 V N 3.287 123.268 119.914 0.112 0.000 2.446 96 V HA 0.316 4.436 4.120 0.000 0.000 0.276 96 V C 1.372 177.528 176.094 0.103 0.000 1.030 96 V CA -0.081 62.309 62.300 0.151 0.000 1.033 96 V CB 0.124 32.035 31.823 0.148 0.000 0.993 96 V HN 0.924 nan 8.190 nan 0.000 0.477 97 R N 2.307 122.869 120.500 0.103 0.000 2.237 97 R HA 0.248 4.588 4.340 0.000 0.000 0.195 97 R C 0.732 177.063 176.300 0.052 0.000 0.956 97 R CA 0.385 56.488 56.100 0.005 0.000 1.029 97 R CB 0.562 30.846 30.300 -0.027 0.000 0.972 97 R HN 0.658 nan 8.270 nan 0.000 0.493 98 S N -0.323 115.444 115.700 0.113 0.000 2.547 98 S HA 0.590 5.060 4.470 0.000 0.000 0.270 98 S C -1.993 172.652 174.600 0.075 0.000 1.150 98 S CA -0.684 57.564 58.200 0.080 0.000 0.850 98 S CB 1.009 64.185 63.200 -0.040 0.000 1.118 98 S HN -0.053 nan 8.310 nan 0.000 0.461 99 L N 2.077 123.324 121.223 0.039 0.000 2.393 99 L HA 0.809 5.149 4.340 0.000 0.000 0.260 99 L C -0.701 176.052 176.870 -0.194 0.000 1.002 99 L CA -0.033 54.749 54.840 -0.096 0.000 0.818 99 L CB 2.248 44.281 42.059 -0.043 0.000 1.369 99 L HN 0.864 nan 8.230 nan 0.000 0.412 100 T N 2.132 116.438 114.554 -0.412 0.000 3.143 100 T HA 0.524 4.874 4.350 0.000 0.000 0.312 100 T C -1.122 173.371 174.700 -0.345 0.000 0.986 100 T CA -0.204 61.721 62.100 -0.291 0.000 1.024 100 T CB 0.484 69.249 68.868 -0.171 0.000 1.030 100 T HN 0.064 nan 8.240 nan 0.000 0.448 101 F N 2.811 122.858 119.950 0.161 0.000 2.361 101 F HA 0.499 5.026 4.527 0.000 0.000 0.364 101 F C 0.763 176.635 175.800 0.120 0.000 1.117 101 F CA -1.000 57.074 58.000 0.124 0.000 1.071 101 F CB 1.232 40.276 39.000 0.074 0.000 1.188 101 F HN 0.185 nan 8.300 nan 0.000 0.464 102 K N 1.452 121.995 120.400 0.238 0.000 2.110 102 K HA 0.605 4.925 4.320 0.000 0.000 0.263 102 K C -0.060 176.596 176.600 0.092 0.000 0.975 102 K CA -0.714 55.665 56.287 0.153 0.000 0.895 102 K CB 2.051 34.599 32.500 0.081 0.000 1.060 102 K HN 0.557 nan 8.250 nan 0.000 0.448 103 T N -0.075 114.511 114.554 0.053 0.000 2.916 103 T HA 0.121 4.471 4.350 0.000 0.000 0.292 103 T C 0.875 175.492 174.700 -0.138 0.000 1.055 103 T CA -0.798 61.259 62.100 -0.072 0.000 1.009 103 T CB 0.876 69.717 68.868 -0.045 0.000 1.118 103 T HN 0.749 nan 8.240 nan 0.000 0.497 104 N N 2.048 120.541 118.700 -0.345 0.000 2.348 104 N HA -0.085 4.655 4.740 0.000 0.000 0.185 104 N C 1.085 176.510 175.510 -0.141 0.000 1.019 104 N CA 0.991 53.844 53.050 -0.329 0.000 0.880 104 N CB 0.032 38.102 38.487 -0.695 0.000 0.965 104 N HN 0.282 nan 8.380 nan 0.000 0.437 105 K N -0.443 119.902 120.400 -0.091 0.000 2.437 105 K HA 0.171 4.491 4.320 0.000 0.000 0.198 105 K C 0.960 177.565 176.600 0.008 0.000 1.024 105 K CA 0.496 56.773 56.287 -0.016 0.000 1.148 105 K CB 0.048 32.559 32.500 0.017 0.000 0.860 105 K HN 0.460 nan 8.250 nan 0.000 0.515 106 G N 1.929 110.730 108.800 0.002 0.000 2.148 106 G HA2 -0.315 3.645 3.960 0.000 0.000 0.254 106 G HA3 -0.315 3.645 3.960 0.000 0.000 0.254 106 G C -0.028 174.899 174.900 0.045 0.000 0.981 106 G CA 0.069 45.180 45.100 0.018 0.000 0.670 106 G HN 0.314 nan 8.290 nan 0.000 0.528 107 R N 0.210 120.764 120.500 0.090 0.000 2.404 107 R HA 0.603 4.943 4.340 0.000 0.000 0.291 107 R C -0.326 176.112 176.300 0.230 0.000 1.025 107 R CA 0.035 56.219 56.100 0.141 0.000 0.991 107 R CB 1.046 31.480 30.300 0.222 0.000 1.053 107 R HN 0.140 nan 8.270 nan 0.000 0.479 108 T N 3.241 117.886 114.554 0.152 0.000 2.824 108 T HA 0.442 4.792 4.350 0.000 0.000 0.282 108 T C -1.084 173.720 174.700 0.173 0.000 0.993 108 T CA -0.494 61.731 62.100 0.210 0.000 0.967 108 T CB 0.613 69.516 68.868 0.058 0.000 0.960 108 T HN 0.194 nan 8.240 nan 0.000 0.441 109 F N 2.368 122.371 119.950 0.088 0.000 2.426 109 F HA 0.700 5.227 4.527 0.000 0.000 0.348 109 F C 1.109 176.806 175.800 -0.171 0.000 1.124 109 F CA -0.249 57.841 58.000 0.150 0.000 1.008 109 F CB 1.163 40.428 39.000 0.442 0.000 1.139 109 F HN 0.982 nan 8.300 nan 0.000 0.452 110 G N 3.880 112.232 108.800 -0.748 0.000 2.500 110 G HA2 -0.059 3.901 3.960 0.000 0.000 0.209 110 G HA3 -0.059 3.901 3.960 0.000 0.000 0.209 110 G C -2.982 171.541 174.900 -0.628 0.000 1.283 110 G CA -1.238 42.991 45.100 -1.452 0.000 0.960 110 G HN 0.539 nan 8.290 nan 0.000 0.528 111 P HA 0.405 nan 4.420 nan 0.000 0.268 111 P C -1.324 175.619 177.300 -0.594 0.000 1.204 111 P CA 0.284 63.104 63.100 -0.467 0.000 0.768 111 P CB 0.279 31.811 31.700 -0.279 0.000 0.842 112 Y N 1.554 121.731 120.300 -0.204 0.000 2.331 112 Y HA 0.551 5.101 4.550 0.000 0.000 0.338 112 Y C 1.418 177.271 175.900 -0.079 0.000 0.992 112 Y CA 0.663 58.546 58.100 -0.361 0.000 1.121 112 Y CB 1.333 39.549 38.460 -0.408 0.000 1.184 112 Y HN 0.927 nan 8.280 nan 0.000 0.469 113 G N 2.507 111.472 108.800 0.275 0.000 2.526 113 G HA2 -0.181 3.779 3.960 0.000 0.000 0.250 113 G HA3 -0.181 3.779 3.960 0.000 0.000 0.250 113 G C -1.498 173.437 174.900 0.058 0.000 1.289 113 G CA -0.958 44.294 45.100 0.254 0.000 0.947 113 G HN 0.620 nan 8.290 nan 0.000 0.517 114 D N 0.530 120.917 120.400 -0.022 0.000 2.225 114 D HA 0.489 5.129 4.640 0.000 0.000 0.248 114 D C 0.587 176.757 176.300 -0.217 0.000 1.096 114 D CA -0.194 53.746 54.000 -0.100 0.000 0.863 114 D CB 0.695 41.444 40.800 -0.085 0.000 1.156 114 D HN 0.364 nan 8.370 nan 0.000 0.450 115 E N 2.806 122.790 120.200 -0.360 0.000 2.148 115 E HA 0.066 4.417 4.350 0.000 0.000 0.308 115 E C -0.572 175.599 176.600 -0.714 0.000 1.278 115 E CA -0.052 55.852 56.400 -0.827 0.000 1.368 115 E CB 0.305 29.489 29.700 -0.860 0.000 1.229 115 E HN 0.312 nan 8.360 nan 0.000 0.494 116 E N 0.655 120.667 120.200 -0.313 0.000 2.176 116 E HA 0.508 4.858 4.350 0.000 0.000 0.267 116 E C 0.177 176.909 176.600 0.219 0.000 0.893 116 E CA -0.106 56.281 56.400 -0.021 0.000 0.761 116 E CB 1.146 30.846 29.700 -0.001 0.000 1.133 116 E HN 0.305 nan 8.360 nan 0.000 0.409 117 G N 2.680 111.664 108.800 0.306 0.000 2.348 117 G HA2 -0.054 3.906 3.960 0.000 0.000 0.199 117 G HA3 -0.054 3.906 3.960 0.000 0.000 0.199 117 G C -0.809 174.243 174.900 0.254 0.000 1.235 117 G CA -0.251 45.016 45.100 0.278 0.000 1.264 117 G HN 0.977 nan 8.290 nan 0.000 0.543 118 T N -1.350 113.297 114.554 0.156 0.000 2.772 118 T HA 0.571 4.921 4.350 0.000 0.000 0.288 118 T C -0.416 174.188 174.700 -0.159 0.000 0.994 118 T CA -0.326 61.788 62.100 0.023 0.000 0.951 118 T CB 1.863 70.774 68.868 0.072 0.000 0.933 118 T HN 1.222 nan 8.240 nan 0.000 0.447 119 Y N 4.750 124.658 120.300 -0.653 0.000 2.480 119 Y HA 0.487 5.037 4.550 0.000 0.000 0.338 119 Y C -0.628 175.061 175.900 -0.351 0.000 1.220 119 Y CA -1.432 56.111 58.100 -0.928 0.000 1.430 119 Y CB 0.353 38.262 38.460 -0.918 0.000 1.311 119 Y HN 0.737 nan 8.280 nan 0.000 0.575 120 F N 3.539 122.896 119.950 -0.989 0.000 2.581 120 F HA 0.525 5.052 4.527 0.000 0.000 0.311 120 F C -1.891 173.148 175.800 -1.268 0.000 1.113 120 F CA -1.501 55.956 58.000 -0.906 0.000 0.935 120 F CB 1.142 39.795 39.000 -0.578 0.000 1.232 120 F HN 0.439 nan 8.300 nan 0.000 0.445 121 N N 3.558 121.800 118.700 -0.763 0.000 2.352 121 N HA 0.444 5.184 4.740 0.000 0.000 0.291 121 N C -2.215 173.126 175.510 -0.281 0.000 1.040 121 N CA -0.612 52.101 53.050 -0.561 0.000 0.864 121 N CB 1.810 40.036 38.487 -0.435 0.000 1.440 121 N HN 0.910 nan 8.380 nan 0.000 0.483 122 L N 5.776 126.847 121.223 -0.253 0.000 2.335 122 L HA 0.617 4.957 4.340 0.000 0.000 0.268 122 L C -2.651 174.192 176.870 -0.045 0.000 1.037 122 L CA -1.703 53.047 54.840 -0.149 0.000 0.895 122 L CB 1.017 42.934 42.059 -0.237 0.000 1.266 122 L HN 0.567 nan 8.230 nan 0.000 0.439 123 P HA 0.324 nan 4.420 nan 0.000 0.295 123 P C -0.528 176.797 177.300 0.041 0.000 1.354 123 P CA -0.439 62.671 63.100 0.016 0.000 0.814 123 P CB 1.249 32.957 31.700 0.013 0.000 0.935 124 I N 3.430 124.034 120.570 0.057 0.000 2.352 124 I HA 0.149 4.319 4.170 0.000 0.000 0.290 124 I C 1.655 177.816 176.117 0.074 0.000 1.036 124 I CA -0.216 61.130 61.300 0.076 0.000 1.336 124 I CB 1.148 39.212 38.000 0.107 0.000 1.407 124 I HN 0.315 nan 8.210 nan 0.000 0.497 125 E N 4.114 124.354 120.200 0.067 0.000 2.057 125 E HA -0.009 4.341 4.350 0.000 0.000 0.190 125 E C 0.111 176.757 176.600 0.075 0.000 0.969 125 E CA 0.829 57.265 56.400 0.061 0.000 0.812 125 E CB 0.322 30.050 29.700 0.047 0.000 0.777 125 E HN 0.624 nan 8.360 nan 0.000 0.455 126 N N -0.531 118.213 118.700 0.073 0.000 2.533 126 N HA 0.403 5.143 4.740 0.000 0.000 0.289 126 N C -0.990 174.560 175.510 0.067 0.000 1.103 126 N CA 0.296 53.388 53.050 0.071 0.000 0.877 126 N CB 1.620 40.134 38.487 0.046 0.000 1.419 126 N HN 0.194 nan 8.380 nan 0.000 0.517 127 G N 0.747 109.596 108.800 0.082 0.000 2.361 127 G HA2 0.307 4.267 3.960 0.000 0.000 0.305 127 G HA3 0.307 4.267 3.960 0.000 0.000 0.305 127 G C -2.451 172.508 174.900 0.098 0.000 1.367 127 G CA -0.915 44.221 45.100 0.061 0.000 0.951 127 G HN 0.438 nan 8.290 nan 0.000 0.615 128 L N -0.048 121.212 121.223 0.062 0.000 2.370 128 L HA 0.688 5.028 4.340 0.000 0.000 0.266 128 L C 0.378 177.301 176.870 0.089 0.000 1.002 128 L CA -0.731 54.166 54.840 0.096 0.000 0.818 128 L CB 1.963 44.023 42.059 0.001 0.000 1.325 128 L HN 0.618 nan 8.230 nan 0.000 0.418 129 I N 2.330 122.974 120.570 0.123 0.000 2.428 129 I HA 0.255 4.425 4.170 0.000 0.000 0.289 129 I C 0.788 176.932 176.117 0.045 0.000 1.019 129 I CA -0.232 61.094 61.300 0.044 0.000 1.351 129 I CB 1.218 39.233 38.000 0.026 0.000 1.412 129 I HN 0.521 nan 8.210 nan 0.000 0.513 130 V N 1.968 121.876 119.914 -0.011 0.000 3.337 130 V HA 0.663 4.783 4.120 0.000 0.000 0.307 130 V C 0.176 176.214 176.094 -0.093 0.000 1.505 130 V CA 0.176 62.476 62.300 0.000 0.000 1.072 130 V CB 0.217 32.041 31.823 0.002 0.000 0.929 130 V HN 0.852 nan 8.190 nan 0.000 0.455 131 G N -0.179 108.541 108.800 -0.133 0.000 2.579 131 G HA2 0.598 4.558 3.960 0.000 0.000 0.292 131 G HA3 0.598 4.558 3.960 0.000 0.000 0.292 131 G C -2.077 172.728 174.900 -0.158 0.000 1.484 131 G CA -0.601 44.477 45.100 -0.037 0.000 0.813 131 G HN 0.082 nan 8.290 nan 0.000 0.515 132 F N 0.720 120.950 119.950 0.467 0.000 2.507 132 F HA 0.629 5.156 4.527 0.000 0.000 0.328 132 F C 0.434 176.353 175.800 0.198 0.000 1.136 132 F CA -0.706 57.531 58.000 0.395 0.000 0.930 132 F CB 2.803 42.234 39.000 0.717 0.000 1.166 132 F HN 0.445 nan 8.300 nan 0.000 0.436 133 K N 1.608 121.943 120.400 -0.108 0.000 2.211 133 K HA 0.927 5.247 4.320 0.000 0.000 0.237 133 K C -0.127 175.803 176.600 -1.117 0.000 1.002 133 K CA -0.557 55.415 56.287 -0.525 0.000 0.885 133 K CB 1.953 34.180 32.500 -0.455 0.000 1.136 133 K HN 0.851 nan 8.250 nan 0.000 0.448 134 G N 0.749 108.598 108.800 -1.585 0.000 2.324 134 G HA2 0.240 4.200 3.960 0.000 0.000 0.293 134 G HA3 0.240 4.200 3.960 0.000 0.000 0.293 134 G C -1.835 172.201 174.900 -1.439 0.000 1.297 134 G CA -0.960 43.241 45.100 -1.498 0.000 0.853 134 G HN 0.514 nan 8.290 nan 0.000 0.535 135 R N -0.459 119.736 120.500 -0.508 0.000 2.574 135 R HA 0.705 5.045 4.340 0.000 0.000 0.288 135 R C -1.435 175.078 176.300 0.354 0.000 1.004 135 R CA -0.718 55.368 56.100 -0.022 0.000 0.895 135 R CB 2.473 32.743 30.300 -0.049 0.000 1.191 135 R HN 0.537 nan 8.270 nan 0.000 0.444 136 T N 0.865 115.716 114.554 0.495 0.000 2.921 136 T HA 0.464 4.814 4.350 0.000 0.000 0.297 136 T C 0.105 174.932 174.700 0.212 0.000 1.013 136 T CA -0.680 61.622 62.100 0.335 0.000 0.990 136 T CB 2.084 71.142 68.868 0.316 0.000 1.023 136 T HN 0.747 nan 8.240 nan 0.000 0.447 137 G N 1.312 110.198 108.800 0.144 0.000 2.887 137 G HA2 0.241 4.201 3.960 0.000 0.000 0.210 137 G HA3 0.241 4.201 3.960 0.000 0.000 0.210 137 G C 0.503 175.448 174.900 0.074 0.000 1.964 137 G CA -0.077 45.085 45.100 0.104 0.000 0.738 137 G HN 0.579 nan 8.290 nan 0.000 0.790 138 D N -0.160 120.279 120.400 0.064 0.000 2.183 138 D HA 0.114 4.754 4.640 0.000 0.000 0.203 138 D C 1.250 177.561 176.300 0.019 0.000 0.969 138 D CA 0.854 54.878 54.000 0.040 0.000 0.842 138 D CB 0.148 40.976 40.800 0.048 0.000 0.957 138 D HN 0.320 nan 8.370 nan 0.000 0.484 139 L N -3.446 117.804 121.223 0.045 0.000 2.485 139 L HA 0.459 4.799 4.340 0.000 0.000 0.245 139 L C -1.287 175.635 176.870 0.086 0.000 1.137 139 L CA -1.148 53.705 54.840 0.022 0.000 0.954 139 L CB 0.813 42.865 42.059 -0.013 0.000 1.560 139 L HN -0.303 nan 8.230 nan 0.000 0.403 140 L N 2.090 123.369 121.223 0.093 0.000 2.515 140 L HA 0.212 4.552 4.340 0.000 0.000 0.281 140 L C 0.295 177.235 176.870 0.116 0.000 1.131 140 L CA 0.749 55.668 54.840 0.131 0.000 0.905 140 L CB -0.296 41.834 42.059 0.119 0.000 1.246 140 L HN 0.670 nan 8.230 nan 0.000 0.463 141 D N 2.957 123.431 120.400 0.123 0.000 2.075 141 D HA 0.120 4.760 4.640 0.000 0.000 0.196 141 D C 0.514 176.843 176.300 0.049 0.000 0.985 141 D CA 1.886 55.939 54.000 0.088 0.000 0.834 141 D CB 0.177 41.024 40.800 0.079 0.000 0.987 141 D HN 0.688 nan 8.370 nan 0.000 0.452 142 A N -1.076 121.744 122.820 0.001 0.000 2.504 142 A HA 0.744 5.064 4.320 0.000 0.000 0.285 142 A C -1.590 175.909 177.584 -0.141 0.000 1.261 142 A CA -0.424 51.573 52.037 -0.067 0.000 0.741 142 A CB 1.514 20.442 19.000 -0.120 0.000 1.327 142 A HN 0.112 nan 8.150 nan 0.000 0.441 143 I N -1.526 118.948 120.570 -0.159 0.000 2.787 143 I HA 0.688 4.858 4.170 0.000 0.000 0.294 143 I C -0.230 175.854 176.117 -0.055 0.000 1.365 143 I CA 0.381 61.579 61.300 -0.170 0.000 1.029 143 I CB 1.864 39.807 38.000 -0.096 0.000 1.313 143 I HN 1.244 nan 8.210 nan 0.000 0.431 144 G N 6.286 115.029 108.800 -0.095 0.000 2.725 144 G HA2 0.817 4.777 3.960 0.000 0.000 0.288 144 G HA3 0.817 4.777 3.960 0.000 0.000 0.288 144 G C -1.599 173.292 174.900 -0.015 0.000 1.399 144 G CA -0.567 44.502 45.100 -0.052 0.000 0.859 144 G HN 1.180 nan 8.290 nan 0.000 0.479 145 I N -2.471 118.058 120.570 -0.068 0.000 2.802 145 I HA 0.576 4.746 4.170 0.000 0.000 0.298 145 I C -1.347 174.626 176.117 -0.240 0.000 1.176 145 I CA -1.180 59.990 61.300 -0.218 0.000 1.025 145 I CB 2.571 40.469 38.000 -0.169 0.000 1.243 145 I HN 0.386 nan 8.210 nan 0.000 0.424 146 H N 5.616 124.601 119.070 -0.142 0.000 2.487 146 H HA 0.660 5.216 4.556 0.000 0.000 0.333 146 H C -0.759 174.517 175.328 -0.087 0.000 1.114 146 H CA -0.200 55.791 56.048 -0.096 0.000 1.310 146 H CB 1.775 31.481 29.762 -0.093 0.000 1.462 146 H HN 0.571 nan 8.280 nan 0.000 0.516 147 M N 0.964 120.617 119.600 0.088 0.000 2.619 147 M HA 0.412 4.892 4.480 0.000 0.000 0.297 147 M C -0.222 176.091 176.300 0.022 0.000 1.229 147 M CA -0.678 54.648 55.300 0.044 0.000 0.860 147 M CB 2.777 35.405 32.600 0.046 0.000 1.741 147 M HN 0.510 nan 8.290 nan 0.000 0.462 148 S N 0.481 116.187 115.700 0.011 0.000 2.611 148 S HA 0.680 5.150 4.470 0.000 0.000 0.268 148 S C -1.662 172.932 174.600 -0.011 0.000 1.156 148 S CA -0.814 57.381 58.200 -0.008 0.000 0.817 148 S CB 1.272 64.456 63.200 -0.027 0.000 1.122 148 S HN 0.570 nan 8.310 nan 0.000 0.466 149 L N 0.000 121.210 121.223 -0.021 0.000 2.949 149 L HA 0.000 4.340 4.340 0.000 0.000 0.249 149 L CA 0.000 54.822 54.840 -0.031 0.000 0.813 149 L CB 0.000 42.044 42.059 -0.025 0.000 0.961 149 L HN 0.000 nan 8.230 nan 0.000 0.502