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 1ouw_1_B DATA FIRST_RESID 3 DATA SEQUENCE VPMDTISGPW GNNGGNFWSF RPVNKINQIV ISYGGGGNNP IALTFSSTKX DATA SEQUENCE XGSKDTITVG GGGPDSITGT EMVNIGTDEY LTGISGTFGI YLDNNVLRSI DATA SEQUENCE TFTTNLKAHG PYGQKVGTPF SSANVVGNEI VGFLGRSGYY VDAIGTYNRH DATA SEQUENCE K 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.085 176.094 -0.015 0.000 1.182 3 V CA 0.000 62.291 62.300 -0.015 0.000 1.235 3 V CB 0.000 31.813 31.823 -0.017 0.000 1.184 4 P HA 0.684 nan 4.420 nan 0.000 0.272 4 P C -0.700 176.589 177.300 -0.019 0.000 1.223 4 P CA -0.298 62.794 63.100 -0.014 0.000 0.784 4 P CB 0.457 32.148 31.700 -0.014 0.000 0.923 5 M N 0.257 119.851 119.600 -0.010 0.000 2.593 5 M HA 0.273 4.755 4.480 0.003 0.000 0.290 5 M C -0.834 175.471 176.300 0.008 0.000 1.244 5 M CA -1.001 54.290 55.300 -0.015 0.000 0.857 5 M CB 2.033 34.632 32.600 -0.001 0.000 1.738 5 M HN 0.209 nan 8.290 nan 0.000 0.461 6 D N 1.751 122.153 120.400 0.003 0.000 2.414 6 D HA 0.132 4.774 4.640 0.003 0.000 0.242 6 D C -0.264 176.121 176.300 0.141 0.000 1.129 6 D CA 0.462 54.497 54.000 0.057 0.000 0.885 6 D CB 0.895 41.718 40.800 0.039 0.000 1.198 6 D HN 0.450 nan 8.370 nan 0.000 0.437 7 T N 2.075 116.688 114.554 0.098 0.000 2.888 7 T HA 0.183 4.535 4.350 0.003 0.000 0.301 7 T C 0.784 175.516 174.700 0.053 0.000 1.001 7 T CA -0.085 62.056 62.100 0.068 0.000 1.147 7 T CB 0.177 69.073 68.868 0.046 0.000 0.931 7 T HN 0.137 nan 8.240 nan 0.000 0.541 8 I N 2.858 123.418 120.570 -0.017 0.000 2.365 8 I HA 0.226 4.398 4.170 0.003 0.000 0.291 8 I C 0.542 176.562 176.117 -0.162 0.000 1.004 8 I CA -0.226 60.974 61.300 -0.167 0.000 1.311 8 I CB 1.214 39.090 38.000 -0.207 0.000 1.401 8 I HN 0.523 nan 8.210 nan 0.000 0.491 9 S N 3.715 119.291 115.700 -0.206 0.000 2.501 9 S HA 0.775 5.247 4.470 0.003 0.000 0.301 9 S C 0.446 174.625 174.600 -0.701 0.000 1.096 9 S CA 0.029 58.094 58.200 -0.225 0.000 1.063 9 S CB 1.782 65.030 63.200 0.079 0.000 1.042 9 S HN 1.103 nan 8.310 nan 0.000 0.494 10 G N 3.974 112.172 108.800 -1.003 0.000 2.528 10 G HA2 -0.189 3.773 3.960 0.003 0.000 0.262 10 G HA3 -0.189 3.773 3.960 0.003 0.000 0.262 10 G C -2.936 171.505 174.900 -0.765 0.000 1.200 10 G CA -0.875 43.312 45.100 -1.523 0.000 0.951 10 G HN 0.606 nan 8.290 nan 0.000 0.566 11 P HA 0.296 nan 4.420 nan 0.000 0.270 11 P C -0.158 176.673 177.300 -0.781 0.000 1.223 11 P CA -0.003 62.683 63.100 -0.690 0.000 0.785 11 P CB 0.344 31.823 31.700 -0.369 0.000 0.923 12 W N 1.183 122.350 121.300 -0.222 0.000 2.438 12 W HA 0.540 5.202 4.660 0.002 0.000 0.324 12 W C 0.824 176.961 176.519 -0.637 0.000 1.119 12 W CA 0.307 57.424 57.345 -0.380 0.000 1.221 12 W CB 1.177 30.335 29.460 -0.504 0.000 1.253 12 W HN 0.772 nan 8.180 nan 0.000 0.555 13 G N 2.597 110.967 108.800 -0.717 0.000 2.250 13 G HA2 -0.146 3.816 3.960 0.003 0.000 0.196 13 G HA3 -0.146 3.816 3.960 0.003 0.000 0.196 13 G C -1.219 173.334 174.900 -0.579 0.000 1.308 13 G CA -0.857 43.431 45.100 -1.354 0.000 1.207 13 G HN 0.495 nan 8.290 nan 0.000 0.505 14 N N -0.358 118.122 118.700 -0.366 0.000 2.701 14 N HA 0.539 5.282 4.740 0.003 0.000 0.290 14 N C -0.005 175.462 175.510 -0.072 0.000 1.338 14 N CA -0.926 52.030 53.050 -0.157 0.000 0.799 14 N CB 1.100 39.545 38.487 -0.071 0.000 1.491 14 N HN 0.339 nan 8.380 nan 0.000 0.540 15 N N -0.592 118.087 118.700 -0.035 0.000 2.336 15 N HA 0.128 4.870 4.740 0.003 0.000 0.189 15 N C 0.419 175.940 175.510 0.018 0.000 1.113 15 N CA -0.039 53.001 53.050 -0.016 0.000 0.858 15 N CB 0.108 38.581 38.487 -0.024 0.000 0.970 15 N HN 0.533 nan 8.380 nan 0.000 0.471 16 G N -0.684 108.140 108.800 0.040 0.000 2.684 16 G HA2 0.439 4.401 3.960 0.003 0.000 0.255 16 G HA3 0.439 4.401 3.960 0.003 0.000 0.255 16 G C 0.765 175.714 174.900 0.081 0.000 1.219 16 G CA 0.203 45.337 45.100 0.057 0.000 0.901 16 G HN 0.358 nan 8.290 nan 0.000 0.548 17 G N -0.112 108.728 108.800 0.067 0.000 2.645 17 G HA2 -0.214 3.748 3.960 0.003 0.000 0.246 17 G HA3 -0.214 3.748 3.960 0.003 0.000 0.246 17 G C -0.203 174.764 174.900 0.111 0.000 1.322 17 G CA 0.049 45.203 45.100 0.090 0.000 0.898 17 G HN 0.958 nan 8.290 nan 0.000 0.573 18 N N -0.556 118.239 118.700 0.159 0.000 2.319 18 N HA 0.536 5.278 4.740 0.003 0.000 0.305 18 N C -0.483 175.188 175.510 0.269 0.000 1.103 18 N CA -0.533 52.630 53.050 0.188 0.000 0.815 18 N CB 1.866 40.453 38.487 0.167 0.000 1.288 18 N HN 0.482 nan 8.380 nan 0.000 0.493 19 F N 3.050 123.054 119.950 0.090 0.000 2.563 19 F HA 0.218 4.747 4.527 0.003 0.000 0.363 19 F C 0.013 175.924 175.800 0.185 0.000 1.123 19 F CA -0.289 57.736 58.000 0.042 0.000 1.307 19 F CB 0.409 39.407 39.000 -0.005 0.000 1.115 19 F HN 0.408 nan 8.300 nan 0.000 0.592 20 W N 4.089 124.936 121.300 -0.755 0.000 3.083 20 W HA 0.650 5.311 4.660 0.003 0.000 0.333 20 W C -1.896 174.124 176.519 -0.831 0.000 1.217 20 W CA -1.265 55.729 57.345 -0.586 0.000 1.170 20 W CB 1.127 30.477 29.460 -0.182 0.000 1.437 20 W HN 0.640 nan 8.180 nan 0.000 0.557 21 S N 1.606 117.302 115.700 -0.008 0.000 2.543 21 S HA 0.703 5.175 4.470 0.003 0.000 0.273 21 S C -2.339 172.547 174.600 0.476 0.000 1.152 21 S CA -0.373 57.907 58.200 0.133 0.000 0.910 21 S CB 1.396 64.635 63.200 0.065 0.000 1.105 21 S HN 0.506 nan 8.310 nan 0.000 0.465 22 F N 5.065 125.226 119.950 0.352 0.000 2.915 22 F HA 0.606 5.135 4.527 0.003 0.000 0.350 22 F C -0.710 175.194 175.800 0.173 0.000 1.248 22 F CA -0.362 57.789 58.000 0.251 0.000 1.084 22 F CB 1.069 40.257 39.000 0.313 0.000 1.391 22 F HN 0.548 nan 8.300 nan 0.000 0.548 23 R N 7.547 127.840 120.500 -0.345 0.000 2.487 23 R HA 0.453 4.795 4.340 0.003 0.000 0.288 23 R C -3.038 172.935 176.300 -0.545 0.000 1.394 23 R CA -1.900 53.933 56.100 -0.445 0.000 1.155 23 R CB 0.899 30.860 30.300 -0.564 0.000 1.156 23 R HN 0.416 nan 8.270 nan 0.000 0.553 24 P HA 0.152 nan 4.420 nan 0.000 0.278 24 P C 0.804 177.948 177.300 -0.260 0.000 1.258 24 P CA -0.516 62.287 63.100 -0.496 0.000 0.811 24 P CB 1.442 32.825 31.700 -0.528 0.000 1.063 25 V N 0.119 119.931 119.914 -0.171 0.000 2.427 25 V HA -0.104 4.018 4.120 0.003 0.000 0.248 25 V C 1.283 177.325 176.094 -0.087 0.000 1.051 25 V CA 1.517 63.748 62.300 -0.116 0.000 1.048 25 V CB -0.894 30.880 31.823 -0.081 0.000 0.666 25 V HN 0.591 nan 8.190 nan 0.000 0.456 26 N N -0.123 118.537 118.700 -0.067 0.000 2.530 26 N HA 0.252 4.994 4.740 0.003 0.000 0.283 26 N C -0.184 175.311 175.510 -0.025 0.000 1.238 26 N CA -0.626 52.402 53.050 -0.036 0.000 0.971 26 N CB 0.888 39.367 38.487 -0.013 0.000 1.195 26 N HN 0.185 nan 8.380 nan 0.000 0.583 27 K N 0.954 121.356 120.400 0.003 0.000 2.401 27 K HA 0.161 4.483 4.320 0.003 0.000 0.278 27 K C -0.132 176.510 176.600 0.070 0.000 1.018 27 K CA -0.179 56.127 56.287 0.032 0.000 0.981 27 K CB 0.313 32.842 32.500 0.048 0.000 0.933 27 K HN 0.414 nan 8.250 nan 0.000 0.477 28 I N 4.986 125.619 120.570 0.106 0.000 2.581 28 I HA -0.107 4.065 4.170 0.003 0.000 0.285 28 I C 0.972 177.169 176.117 0.133 0.000 1.129 28 I CA 0.009 61.416 61.300 0.178 0.000 1.397 28 I CB 0.240 38.407 38.000 0.277 0.000 1.399 28 I HN 0.711 nan 8.210 nan 0.000 0.537 29 N N 5.487 124.249 118.700 0.103 0.000 2.171 29 N HA 0.048 4.790 4.740 0.003 0.000 0.212 29 N C -0.100 175.421 175.510 0.017 0.000 1.184 29 N CA -0.213 52.872 53.050 0.058 0.000 0.888 29 N CB 0.620 39.138 38.487 0.052 0.000 1.038 29 N HN 0.679 nan 8.380 nan 0.000 0.517 30 Q N 0.266 120.074 119.800 0.013 0.000 2.340 30 Q HA 0.563 4.905 4.340 0.003 0.000 0.276 30 Q C -1.840 174.095 176.000 -0.108 0.000 1.048 30 Q CA -0.637 55.129 55.803 -0.060 0.000 0.832 30 Q CB 2.019 30.721 28.738 -0.060 0.000 1.373 30 Q HN 0.167 nan 8.270 nan 0.000 0.409 31 I N 2.749 123.175 120.570 -0.241 0.000 2.498 31 I HA 0.479 4.651 4.170 0.003 0.000 0.290 31 I C -0.887 174.965 176.117 -0.441 0.000 1.032 31 I CA -1.083 59.963 61.300 -0.422 0.000 1.073 31 I CB 2.214 39.806 38.000 -0.680 0.000 1.251 31 I HN 0.304 nan 8.210 nan 0.000 0.426 32 V N 6.717 126.342 119.914 -0.481 0.000 2.448 32 V HA 0.450 4.572 4.120 0.003 0.000 0.295 32 V C -0.275 175.522 176.094 -0.495 0.000 1.025 32 V CA -0.518 61.531 62.300 -0.419 0.000 0.859 32 V CB 1.812 33.444 31.823 -0.318 0.000 0.988 32 V HN 0.415 nan 8.190 nan 0.000 0.431 33 I N 3.598 123.867 120.570 -0.502 0.000 2.321 33 I HA 0.414 4.586 4.170 0.003 0.000 0.291 33 I C 0.478 176.208 176.117 -0.644 0.000 0.998 33 I CA 0.556 61.517 61.300 -0.565 0.000 1.227 33 I CB 1.643 39.282 38.000 -0.601 0.000 1.368 33 I HN 0.514 nan 8.210 nan 0.000 0.466 34 S N 5.277 120.635 115.700 -0.570 0.000 2.489 34 S HA 0.648 5.120 4.470 0.003 0.000 0.291 34 S C -0.886 173.421 174.600 -0.488 0.000 1.151 34 S CA -0.470 57.470 58.200 -0.433 0.000 1.082 34 S CB 0.663 63.710 63.200 -0.256 0.000 1.019 34 S HN 0.289 nan 8.310 nan 0.000 0.492 35 Y N 0.399 120.658 120.300 -0.069 0.000 2.549 35 Y HA 0.747 5.299 4.550 0.003 0.000 0.339 35 Y C 0.814 176.691 175.900 -0.038 0.000 1.053 35 Y CA -0.711 57.348 58.100 -0.070 0.000 1.105 35 Y CB 1.614 40.037 38.460 -0.061 0.000 1.258 35 Y HN 0.778 nan 8.280 nan 0.000 0.478 36 G N -1.116 107.768 108.800 0.140 0.000 2.818 36 G HA2 0.475 4.437 3.960 0.003 0.000 0.286 36 G HA3 0.475 4.437 3.960 0.003 0.000 0.286 36 G C 0.344 175.342 174.900 0.164 0.000 1.364 36 G CA -0.686 44.504 45.100 0.151 0.000 0.938 36 G HN 1.240 nan 8.290 nan 0.000 0.490 37 G N -1.673 107.241 108.800 0.190 0.000 2.162 37 G HA2 0.211 4.173 3.960 0.003 0.000 0.260 37 G HA3 0.211 4.173 3.960 0.003 0.000 0.260 37 G C 1.554 176.517 174.900 0.104 0.000 0.976 37 G CA 1.169 46.385 45.100 0.192 0.000 0.655 37 G HN 2.651 nan 8.290 nan 0.000 0.533 38 G N -1.737 107.105 108.800 0.069 0.000 2.153 38 G HA2 0.247 4.209 3.960 0.003 0.000 0.252 38 G HA3 0.247 4.209 3.960 0.003 0.000 0.252 38 G C 1.323 176.221 174.900 -0.004 0.000 0.994 38 G CA 1.158 46.275 45.100 0.029 0.000 0.698 38 G HN 2.269 nan 8.290 nan 0.000 0.521 39 G N -0.627 108.163 108.800 -0.016 0.000 3.135 39 G HA2 0.585 4.547 3.960 0.003 0.000 0.278 39 G HA3 0.585 4.547 3.960 0.003 0.000 0.278 39 G C -0.036 174.753 174.900 -0.185 0.000 1.302 39 G CA 0.065 45.117 45.100 -0.080 0.000 0.880 39 G HN 0.857 nan 8.290 nan 0.000 0.574 40 N N 0.635 119.189 118.700 -0.243 0.000 3.091 40 N HA 0.124 4.866 4.740 0.003 0.000 0.301 40 N C -0.709 174.730 175.510 -0.120 0.000 1.325 40 N CA -0.472 52.328 53.050 -0.416 0.000 1.143 40 N CB -0.082 38.213 38.487 -0.320 0.000 1.450 40 N HN 0.220 nan 8.380 nan 0.000 0.542 41 N N 1.632 120.319 118.700 -0.023 0.000 2.546 41 N HA 0.250 4.992 4.740 0.003 0.000 0.238 41 N C -2.812 172.658 175.510 -0.067 0.000 0.984 41 N CA -1.217 51.698 53.050 -0.225 0.000 0.935 41 N CB 1.526 39.578 38.487 -0.725 0.000 1.122 41 N HN 0.244 nan 8.380 nan 0.000 0.510 42 P HA 0.117 nan 4.420 nan 0.000 0.267 42 P C 0.849 178.067 177.300 -0.136 0.000 1.205 42 P CA -0.058 62.958 63.100 -0.140 0.000 0.765 42 P CB 0.623 32.254 31.700 -0.115 0.000 0.828 43 I N 0.163 120.675 120.570 -0.097 0.000 4.456 43 I HA 0.622 4.794 4.170 0.003 0.000 0.329 43 I C 0.280 176.399 176.117 0.003 0.000 1.313 43 I CA -0.212 61.127 61.300 0.065 0.000 1.205 43 I CB 0.659 38.777 38.000 0.196 0.000 1.179 43 I HN 0.163 nan 8.210 nan 0.000 0.419 44 A N 1.496 124.234 122.820 -0.137 0.000 2.587 44 A HA 0.860 5.183 4.320 0.003 0.000 0.293 44 A C -1.539 175.852 177.584 -0.322 0.000 1.087 44 A CA -0.506 51.407 52.037 -0.206 0.000 0.692 44 A CB 1.716 20.592 19.000 -0.206 0.000 1.291 44 A HN 0.225 nan 8.150 nan 0.000 0.407 45 L N 0.773 121.741 121.223 -0.425 0.000 2.408 45 L HA 0.652 4.994 4.340 0.003 0.000 0.268 45 L C -0.552 175.824 176.870 -0.823 0.000 0.986 45 L CA -0.492 53.961 54.840 -0.646 0.000 0.820 45 L CB 2.688 44.340 42.059 -0.678 0.000 1.303 45 L HN 0.722 nan 8.230 nan 0.000 0.411 46 T N 2.222 116.254 114.554 -0.869 0.000 2.792 46 T HA 0.652 5.004 4.350 0.003 0.000 0.280 46 T C -0.869 173.286 174.700 -0.909 0.000 0.990 46 T CA -0.316 61.332 62.100 -0.753 0.000 0.960 46 T CB 0.793 69.380 68.868 -0.469 0.000 0.939 46 T HN 0.092 nan 8.240 nan 0.000 0.439 47 F N 2.130 121.863 119.950 -0.361 0.000 2.482 47 F HA 0.652 5.181 4.527 0.003 0.000 0.331 47 F C 0.683 176.378 175.800 -0.175 0.000 1.115 47 F CA -0.873 57.002 58.000 -0.209 0.000 0.955 47 F CB 1.854 40.850 39.000 -0.007 0.000 1.136 47 F HN 0.541 nan 8.300 nan 0.000 0.452 48 S N 0.564 116.358 115.700 0.156 0.000 2.549 48 S HA 0.734 5.206 4.470 0.003 0.000 0.280 48 S C -0.974 173.759 174.600 0.221 0.000 1.109 48 S CA -0.845 57.452 58.200 0.162 0.000 0.905 48 S CB 1.848 65.063 63.200 0.025 0.000 1.081 48 S HN 0.540 nan 8.310 nan 0.000 0.477 49 S N 1.444 117.284 115.700 0.233 0.000 2.669 49 S HA 0.617 5.089 4.470 0.003 0.000 0.315 49 S C -1.080 173.580 174.600 0.100 0.000 1.106 49 S CA -0.368 57.923 58.200 0.152 0.000 1.107 49 S CB 0.418 63.701 63.200 0.138 0.000 0.990 49 S HN 0.771 nan 8.310 nan 0.000 0.471 50 T N 4.512 119.106 114.554 0.066 0.000 2.791 50 T HA 0.685 5.037 4.350 0.003 0.000 0.288 50 T C 0.383 175.104 174.700 0.034 0.000 0.999 50 T CA -0.592 61.535 62.100 0.044 0.000 0.952 50 T CB 1.350 70.236 68.868 0.030 0.000 0.938 50 T HN 0.760 nan 8.240 nan 0.000 0.444 55 S N 0.332 116.040 115.700 0.015 0.000 2.568 55 S HA 0.578 5.050 4.470 0.003 0.000 0.282 55 S C -0.201 174.416 174.600 0.029 0.000 1.338 55 S CA 0.205 58.416 58.200 0.019 0.000 1.045 55 S CB 2.060 65.271 63.200 0.018 0.000 0.873 55 S HN 0.424 nan 8.310 nan 0.000 0.516 56 K N 0.987 121.410 120.400 0.037 0.000 2.525 56 K HA 0.314 4.636 4.320 0.003 0.000 0.254 56 K C -2.036 174.615 176.600 0.085 0.000 0.934 56 K CA -0.638 55.682 56.287 0.056 0.000 0.802 56 K CB 1.473 33.996 32.500 0.039 0.000 1.295 56 K HN 0.735 nan 8.250 nan 0.000 0.433 57 D N 1.694 122.178 120.400 0.140 0.000 2.192 57 D HA 0.363 5.005 4.640 0.003 0.000 0.246 57 D C -0.787 175.710 176.300 0.328 0.000 1.042 57 D CA -0.033 54.115 54.000 0.247 0.000 0.847 57 D CB 2.212 43.174 40.800 0.271 0.000 1.186 57 D HN 0.461 nan 8.370 nan 0.000 0.461 58 T N 1.066 115.745 114.554 0.208 0.000 2.942 58 T HA 0.583 4.935 4.350 0.003 0.000 0.327 58 T C -1.629 172.836 174.700 -0.392 0.000 1.360 58 T CA -0.582 61.441 62.100 -0.127 0.000 1.055 58 T CB 1.110 69.929 68.868 -0.081 0.000 1.261 58 T HN 0.362 nan 8.240 nan 0.000 0.485 59 I N 2.258 122.401 120.570 -0.711 0.000 2.802 59 I HA 0.655 4.827 4.170 0.003 0.000 0.298 59 I C -1.038 174.806 176.117 -0.456 0.000 1.176 59 I CA -0.455 60.514 61.300 -0.552 0.000 1.025 59 I CB 2.482 40.078 38.000 -0.674 0.000 1.243 59 I HN 0.634 nan 8.210 nan 0.000 0.424 60 T N 5.921 120.257 114.554 -0.363 0.000 2.848 60 T HA 0.575 4.927 4.350 0.003 0.000 0.285 60 T C -0.930 173.532 174.700 -0.397 0.000 0.995 60 T CA -0.467 61.399 62.100 -0.389 0.000 0.970 60 T CB 1.618 70.309 68.868 -0.295 0.000 0.976 60 T HN 0.433 nan 8.240 nan 0.000 0.441 61 V N 0.202 119.802 119.914 -0.523 0.000 2.823 61 V HA 1.056 5.179 4.120 0.003 0.000 0.312 61 V C 0.316 176.184 176.094 -0.376 0.000 1.072 61 V CA -0.071 61.883 62.300 -0.578 0.000 0.937 61 V CB 0.805 31.857 31.823 -1.286 0.000 1.013 61 V HN 1.362 nan 8.190 nan 0.000 0.430 62 G N 1.854 110.527 108.800 -0.211 0.000 2.760 62 G HA2 0.385 4.347 3.960 0.003 0.000 0.246 62 G HA3 0.385 4.347 3.960 0.003 0.000 0.246 62 G C 0.812 175.655 174.900 -0.094 0.000 1.359 62 G CA 0.192 45.243 45.100 -0.083 0.000 0.861 62 G HN 2.830 nan 8.290 nan 0.000 0.541 63 G N -1.912 106.858 108.800 -0.051 0.000 2.160 63 G HA2 0.159 4.121 3.960 0.003 0.000 0.251 63 G HA3 0.159 4.121 3.960 0.003 0.000 0.251 63 G C 1.739 176.560 174.900 -0.131 0.000 1.008 63 G CA 1.363 46.412 45.100 -0.084 0.000 0.724 63 G HN 2.393 nan 8.290 nan 0.000 0.514 64 G N -0.431 108.295 108.800 -0.123 0.000 2.813 64 G HA2 0.491 4.453 3.960 0.003 0.000 0.209 64 G HA3 0.491 4.453 3.960 0.003 0.000 0.209 64 G C 0.951 175.618 174.900 -0.389 0.000 1.150 64 G CA 1.064 46.091 45.100 -0.122 0.000 0.785 64 G HN 1.163 nan 8.290 nan 0.000 0.535 65 G N 0.105 108.409 108.800 -0.828 0.000 2.642 65 G HA2 0.520 4.482 3.960 0.003 0.000 0.291 65 G HA3 0.520 4.482 3.960 0.003 0.000 0.291 65 G C -0.902 173.642 174.900 -0.594 0.000 1.345 65 G CA -0.553 43.671 45.100 -1.460 0.000 1.043 65 G HN -0.025 nan 8.290 nan 0.000 0.528 66 P HA 0.092 nan 4.420 nan 0.000 0.231 66 P C -0.381 176.853 177.300 -0.110 0.000 1.168 66 P CA 0.240 63.225 63.100 -0.191 0.000 0.779 66 P CB 0.237 31.869 31.700 -0.113 0.000 0.844 67 D N 1.276 121.624 120.400 -0.087 0.000 2.425 67 D HA 0.079 4.721 4.640 0.003 0.000 0.247 67 D C 0.723 177.029 176.300 0.010 0.000 1.147 67 D CA 0.327 54.334 54.000 0.012 0.000 0.879 67 D CB 0.589 41.455 40.800 0.109 0.000 1.179 67 D HN 0.140 nan 8.370 nan 0.000 0.456 68 S N 1.862 117.573 115.700 0.018 0.000 2.572 68 S HA 0.168 4.640 4.470 0.003 0.000 0.279 68 S C 0.497 175.114 174.600 0.029 0.000 1.341 68 S CA -0.747 57.459 58.200 0.010 0.000 1.043 68 S CB 0.453 63.659 63.200 0.010 0.000 0.887 68 S HN 0.360 nan 8.310 nan 0.000 0.516 69 I N 3.137 123.713 120.570 0.009 0.000 2.452 69 I HA 0.094 4.266 4.170 0.003 0.000 0.287 69 I C 1.462 177.597 176.117 0.030 0.000 1.079 69 I CA -0.190 61.120 61.300 0.016 0.000 1.387 69 I CB 0.950 38.936 38.000 -0.023 0.000 1.404 69 I HN 1.007 nan 8.210 nan 0.000 0.522 70 T N 1.112 115.702 114.554 0.060 0.000 3.054 70 T HA 0.413 4.765 4.350 0.003 0.000 0.255 70 T C 0.523 175.262 174.700 0.066 0.000 1.035 70 T CA -0.126 62.007 62.100 0.055 0.000 0.941 70 T CB 0.482 69.383 68.868 0.056 0.000 1.026 70 T HN 0.745 nan 8.240 nan 0.000 0.533 71 G N 0.600 109.469 108.800 0.115 0.000 2.547 71 G HA2 0.529 4.491 3.960 0.003 0.000 0.291 71 G HA3 0.529 4.491 3.960 0.003 0.000 0.291 71 G C -1.211 173.828 174.900 0.233 0.000 1.471 71 G CA -0.228 44.963 45.100 0.151 0.000 0.798 71 G HN 0.599 nan 8.290 nan 0.000 0.504 72 T N -2.081 112.587 114.554 0.190 0.000 2.864 72 T HA 0.827 5.179 4.350 0.003 0.000 0.299 72 T C -0.981 173.817 174.700 0.163 0.000 1.166 72 T CA -0.791 61.371 62.100 0.104 0.000 1.007 72 T CB 2.850 71.688 68.868 -0.051 0.000 1.219 72 T HN 0.562 nan 8.240 nan 0.000 0.506 73 E N 0.435 120.676 120.200 0.068 0.000 2.343 73 E HA 0.581 4.934 4.350 0.003 0.000 0.270 73 E C -1.312 175.182 176.600 -0.177 0.000 0.895 73 E CA -0.967 55.458 56.400 0.042 0.000 0.767 73 E CB 2.893 32.737 29.700 0.241 0.000 1.248 73 E HN 0.703 nan 8.360 nan 0.000 0.440 74 M N 2.135 121.663 119.600 -0.121 0.000 2.393 74 M HA 0.412 4.894 4.480 0.003 0.000 0.299 74 M C -1.885 174.341 176.300 -0.123 0.000 1.103 74 M CA -0.853 54.346 55.300 -0.168 0.000 0.910 74 M CB 1.790 34.330 32.600 -0.099 0.000 1.659 74 M HN 0.284 nan 8.290 nan 0.000 0.445 75 V N 4.767 124.557 119.914 -0.206 0.000 2.347 75 V HA 0.441 4.563 4.120 0.003 0.000 0.280 75 V C -0.446 175.553 176.094 -0.158 0.000 1.021 75 V CA -0.819 61.377 62.300 -0.174 0.000 0.847 75 V CB 1.304 32.949 31.823 -0.297 0.000 0.990 75 V HN 0.777 nan 8.190 nan 0.000 0.444 76 N N 5.071 123.719 118.700 -0.087 0.000 2.469 76 N HA 0.503 5.246 4.740 0.003 0.000 0.253 76 N C -0.617 174.869 175.510 -0.040 0.000 0.970 76 N CA -0.276 52.744 53.050 -0.050 0.000 0.940 76 N CB 2.115 40.598 38.487 -0.007 0.000 1.128 76 N HN 0.575 nan 8.380 nan 0.000 0.503 77 I N 1.247 121.793 120.570 -0.040 0.000 2.371 77 I HA 0.206 4.378 4.170 0.003 0.000 0.290 77 I C 1.494 177.635 176.117 0.040 0.000 1.028 77 I CA -0.505 60.791 61.300 -0.006 0.000 1.345 77 I CB 0.903 38.905 38.000 0.004 0.000 1.407 77 I HN 0.335 nan 8.210 nan 0.000 0.501 78 G N 3.580 112.418 108.800 0.063 0.000 2.634 78 G HA2 0.120 4.082 3.960 0.003 0.000 0.255 78 G HA3 0.120 4.082 3.960 0.003 0.000 0.255 78 G C 0.861 175.804 174.900 0.072 0.000 1.205 78 G CA -0.346 44.794 45.100 0.065 0.000 0.884 78 G HN 0.658 nan 8.290 nan 0.000 0.549 79 T N 0.194 114.786 114.554 0.063 0.000 2.720 79 T HA -0.106 4.246 4.350 0.003 0.000 0.268 79 T C 1.298 176.050 174.700 0.087 0.000 1.037 79 T CA 1.704 63.843 62.100 0.066 0.000 1.144 79 T CB -0.105 68.793 68.868 0.051 0.000 0.864 79 T HN 0.446 nan 8.240 nan 0.000 0.444 80 D N 0.866 121.320 120.400 0.091 0.000 2.342 80 D HA 0.167 4.809 4.640 0.003 0.000 0.221 80 D C 0.402 176.793 176.300 0.150 0.000 1.101 80 D CA 0.100 54.171 54.000 0.117 0.000 0.837 80 D CB 0.159 41.012 40.800 0.088 0.000 0.938 80 D HN 0.512 nan 8.370 nan 0.000 0.508 81 E N 0.620 120.903 120.200 0.139 0.000 2.191 81 E HA 0.391 4.743 4.350 0.003 0.000 0.274 81 E C -1.200 175.514 176.600 0.189 0.000 0.948 81 E CA -0.827 55.632 56.400 0.098 0.000 0.802 81 E CB 1.188 30.939 29.700 0.084 0.000 1.137 81 E HN 0.021 nan 8.360 nan 0.000 0.397 82 Y N 0.849 121.195 120.300 0.077 0.000 2.571 82 Y HA 0.425 4.977 4.550 0.003 0.000 0.341 82 Y C -1.346 174.614 175.900 0.100 0.000 1.076 82 Y CA -1.375 56.769 58.100 0.074 0.000 1.029 82 Y CB 0.534 39.025 38.460 0.052 0.000 1.308 82 Y HN 0.316 nan 8.280 nan 0.000 0.461 83 L N 2.504 123.878 121.223 0.252 0.000 2.490 83 L HA 0.225 4.567 4.340 0.003 0.000 0.274 83 L C 0.901 177.908 176.870 0.229 0.000 1.201 83 L CA 0.985 55.962 54.840 0.229 0.000 0.869 83 L CB 0.936 43.159 42.059 0.273 0.000 1.123 83 L HN 1.088 nan 8.230 nan 0.000 0.484 84 T N -2.009 112.643 114.554 0.164 0.000 2.992 84 T HA 0.356 4.708 4.350 0.003 0.000 0.255 84 T C 0.443 175.228 174.700 0.143 0.000 0.938 84 T CA 0.246 62.432 62.100 0.142 0.000 0.895 84 T CB 0.728 69.631 68.868 0.059 0.000 1.221 84 T HN 0.682 nan 8.240 nan 0.000 0.512 85 G N 1.405 110.308 108.800 0.171 0.000 2.698 85 G HA2 0.676 4.638 3.960 0.003 0.000 0.293 85 G HA3 0.676 4.638 3.960 0.003 0.000 0.293 85 G C -1.619 173.404 174.900 0.206 0.000 1.437 85 G CA -1.045 44.150 45.100 0.158 0.000 0.852 85 G HN 0.724 nan 8.290 nan 0.000 0.499 86 I N -1.389 119.281 120.570 0.168 0.000 2.934 86 I HA 0.945 5.117 4.170 0.003 0.000 0.306 86 I C -0.216 175.806 176.117 -0.159 0.000 1.110 86 I CA -1.059 60.288 61.300 0.079 0.000 1.019 86 I CB 2.557 40.725 38.000 0.280 0.000 1.227 86 I HN 0.759 nan 8.210 nan 0.000 0.434 87 S N 1.885 117.356 115.700 -0.383 0.000 2.625 87 S HA 1.031 5.503 4.470 0.003 0.000 0.271 87 S C -0.469 173.490 174.600 -1.068 0.000 1.161 87 S CA -0.152 57.546 58.200 -0.836 0.000 0.820 87 S CB 1.540 64.424 63.200 -0.525 0.000 1.137 87 S HN 1.728 nan 8.310 nan 0.000 0.470 88 G N 0.037 107.962 108.800 -1.458 0.000 2.360 88 G HA2 0.593 4.555 3.960 0.003 0.000 0.276 88 G HA3 0.593 4.555 3.960 0.003 0.000 0.276 88 G C -0.899 173.742 174.900 -0.431 0.000 1.256 88 G CA 0.157 44.797 45.100 -0.767 0.000 0.890 88 G HN 1.854 nan 8.290 nan 0.000 0.486 89 T N -2.277 112.255 114.554 -0.037 0.000 2.883 89 T HA 0.775 5.127 4.350 0.003 0.000 0.301 89 T C -1.519 173.204 174.700 0.038 0.000 1.158 89 T CA -0.685 61.493 62.100 0.130 0.000 1.007 89 T CB 2.190 71.079 68.868 0.035 0.000 1.186 89 T HN 0.599 nan 8.240 nan 0.000 0.499 90 F N 0.069 120.153 119.950 0.223 0.000 2.532 90 F HA 0.849 5.378 4.527 0.003 0.000 0.321 90 F C 0.908 176.776 175.800 0.113 0.000 1.089 90 F CA 0.112 58.208 58.000 0.160 0.000 0.926 90 F CB 2.546 41.630 39.000 0.140 0.000 1.168 90 F HN 1.232 nan 8.300 nan 0.000 0.459 91 G N 2.052 111.002 108.800 0.252 0.000 2.428 91 G HA2 0.384 4.346 3.960 0.003 0.000 0.304 91 G HA3 0.384 4.346 3.960 0.003 0.000 0.304 91 G C -1.980 173.010 174.900 0.149 0.000 1.303 91 G CA -0.910 44.293 45.100 0.172 0.000 0.825 91 G HN 0.301 nan 8.290 nan 0.000 0.484 92 I N 0.858 121.498 120.570 0.116 0.000 2.416 92 I HA 0.370 4.542 4.170 0.003 0.000 0.288 92 I C -0.868 175.328 176.117 0.133 0.000 1.051 92 I CA -0.376 60.986 61.300 0.103 0.000 1.375 92 I CB 0.734 38.775 38.000 0.070 0.000 1.407 92 I HN 0.483 nan 8.210 nan 0.000 0.516 93 Y N 6.833 127.090 120.300 -0.072 0.000 2.354 93 Y HA 0.415 4.967 4.550 0.004 0.000 0.330 93 Y C 0.208 175.995 175.900 -0.189 0.000 1.011 93 Y CA -1.182 56.830 58.100 -0.147 0.000 1.099 93 Y CB 1.132 39.448 38.460 -0.239 0.000 1.179 93 Y HN 0.481 nan 8.280 nan 0.000 0.442 94 L N 7.014 127.916 121.223 -0.535 0.000 3.660 94 L HA -0.366 3.976 4.340 0.003 0.000 0.440 94 L C -0.146 176.630 176.870 -0.156 0.000 1.262 94 L CA 1.079 55.669 54.840 -0.418 0.000 0.837 94 L CB -1.199 40.498 42.059 -0.603 0.000 1.689 94 L HN 0.837 nan 8.230 nan 0.000 0.890 95 D N -2.237 118.115 120.400 -0.080 0.000 2.978 95 D HA -0.185 4.457 4.640 0.003 0.000 0.205 95 D C 0.292 176.612 176.300 0.033 0.000 1.093 95 D CA 1.823 55.818 54.000 -0.009 0.000 1.006 95 D CB -0.700 40.100 40.800 -0.000 0.000 1.116 95 D HN 0.719 nan 8.370 nan 0.000 0.419 96 N N 0.419 119.146 118.700 0.046 0.000 2.361 96 N HA 0.247 4.989 4.740 0.003 0.000 0.302 96 N C -0.412 175.177 175.510 0.133 0.000 1.074 96 N CA -0.595 52.529 53.050 0.123 0.000 0.850 96 N CB 0.953 39.596 38.487 0.260 0.000 1.228 96 N HN -0.039 nan 8.380 nan 0.000 0.491 97 N N 1.997 120.789 118.700 0.154 0.000 2.401 97 N HA 0.274 5.016 4.740 0.003 0.000 0.255 97 N C -1.043 174.636 175.510 0.283 0.000 1.110 97 N CA -0.052 53.111 53.050 0.189 0.000 0.949 97 N CB 0.293 38.871 38.487 0.151 0.000 1.110 97 N HN 0.396 nan 8.380 nan 0.000 0.490 98 V N 1.095 121.207 119.914 0.330 0.000 3.165 98 V HA 0.516 4.638 4.120 0.003 0.000 0.309 98 V C -0.246 175.999 176.094 0.252 0.000 1.267 98 V CA -1.293 61.248 62.300 0.400 0.000 1.067 98 V CB 1.305 33.317 31.823 0.316 0.000 1.082 98 V HN 0.329 nan 8.190 nan 0.000 0.451 99 L N 2.235 123.456 121.223 -0.002 0.000 2.513 99 L HA 0.399 4.741 4.340 0.003 0.000 0.272 99 L C 1.224 177.960 176.870 -0.222 0.000 1.187 99 L CA 0.774 55.299 54.840 -0.525 0.000 0.895 99 L CB 0.188 42.050 42.059 -0.328 0.000 1.147 99 L HN 0.731 nan 8.230 nan 0.000 0.483 100 R N 2.033 122.403 120.500 -0.217 0.000 2.287 100 R HA 0.295 4.637 4.340 0.003 0.000 0.197 100 R C -0.115 176.141 176.300 -0.074 0.000 0.900 100 R CA 0.740 56.776 56.100 -0.106 0.000 1.052 100 R CB 0.007 30.280 30.300 -0.045 0.000 1.117 100 R HN 0.778 nan 8.270 nan 0.000 0.568 101 S N -0.543 115.104 115.700 -0.089 0.000 2.550 101 S HA 0.654 5.126 4.470 0.003 0.000 0.270 101 S C -0.791 173.766 174.600 -0.072 0.000 1.145 101 S CA -0.839 57.332 58.200 -0.048 0.000 0.852 101 S CB 2.136 65.299 63.200 -0.063 0.000 1.119 101 S HN 0.108 nan 8.310 nan 0.000 0.465 102 I N 0.943 121.486 120.570 -0.045 0.000 2.827 102 I HA 0.662 4.834 4.170 0.003 0.000 0.298 102 I C -1.523 174.499 176.117 -0.158 0.000 1.235 102 I CA -0.125 61.088 61.300 -0.145 0.000 1.021 102 I CB 2.371 40.283 38.000 -0.147 0.000 1.259 102 I HN 0.843 nan 8.210 nan 0.000 0.427 103 T N 6.325 120.690 114.554 -0.314 0.000 2.861 103 T HA 0.558 4.910 4.350 0.003 0.000 0.287 103 T C -1.151 173.376 174.700 -0.288 0.000 1.003 103 T CA -0.143 61.836 62.100 -0.201 0.000 0.977 103 T CB 0.878 69.639 68.868 -0.178 0.000 0.996 103 T HN 0.220 nan 8.240 nan 0.000 0.448 104 F N 2.140 122.244 119.950 0.258 0.000 2.347 104 F HA 0.393 4.922 4.527 0.004 0.000 0.366 104 F C 0.962 176.916 175.800 0.257 0.000 1.107 104 F CA -0.726 57.437 58.000 0.272 0.000 1.058 104 F CB 1.255 40.422 39.000 0.278 0.000 1.236 104 F HN 0.352 nan 8.300 nan 0.000 0.456 105 T N 1.929 116.670 114.554 0.311 0.000 2.837 105 T HA 0.530 4.882 4.350 0.003 0.000 0.285 105 T C 0.365 175.190 174.700 0.208 0.000 0.984 105 T CA -0.568 61.663 62.100 0.218 0.000 1.049 105 T CB 1.219 70.147 68.868 0.099 0.000 0.947 105 T HN 0.661 nan 8.240 nan 0.000 0.472 106 T N -0.492 114.159 114.554 0.161 0.000 2.841 106 T HA 0.334 4.686 4.350 0.003 0.000 0.276 106 T C 1.429 176.065 174.700 -0.105 0.000 1.003 106 T CA -0.912 61.207 62.100 0.032 0.000 0.995 106 T CB 0.827 69.741 68.868 0.076 0.000 1.260 106 T HN 0.438 nan 8.240 nan 0.000 0.581 107 N N 0.421 118.912 118.700 -0.348 0.000 2.430 107 N HA -0.084 4.658 4.740 0.003 0.000 0.186 107 N C 1.460 176.875 175.510 -0.158 0.000 1.032 107 N CA 1.109 53.946 53.050 -0.354 0.000 0.893 107 N CB -0.619 37.447 38.487 -0.702 0.000 0.957 107 N HN 0.690 nan 8.380 nan 0.000 0.442 108 L N -1.108 120.059 121.223 -0.094 0.000 2.388 108 L HA 0.241 4.583 4.340 0.003 0.000 0.209 108 L C 0.710 177.559 176.870 -0.035 0.000 1.061 108 L CA 0.304 55.121 54.840 -0.039 0.000 0.834 108 L CB -0.029 42.029 42.059 -0.001 0.000 1.029 108 L HN 0.249 nan 8.230 nan 0.000 0.473 109 K N -0.568 119.818 120.400 -0.023 0.000 2.711 109 K HA 0.580 4.902 4.320 0.003 0.000 0.294 109 K C -1.579 174.999 176.600 -0.038 0.000 1.037 109 K CA -0.735 55.506 56.287 -0.077 0.000 0.858 109 K CB 1.621 34.012 32.500 -0.182 0.000 1.521 109 K HN -0.190 nan 8.250 nan 0.000 0.386 110 A N 1.769 124.547 122.820 -0.071 0.000 2.328 110 A HA 0.396 4.718 4.320 0.003 0.000 0.284 110 A C -0.783 176.748 177.584 -0.088 0.000 1.160 110 A CA -0.426 51.603 52.037 -0.013 0.000 0.818 110 A CB -0.039 18.937 19.000 -0.041 0.000 1.087 110 A HN 0.619 nan 8.150 nan 0.000 0.504 111 H N 1.231 120.367 119.070 0.109 0.000 2.481 111 H HA 0.587 5.145 4.556 0.003 0.000 0.333 111 H C 0.711 176.060 175.328 0.034 0.000 1.066 111 H CA 0.720 56.863 56.048 0.158 0.000 1.209 111 H CB 1.621 31.592 29.762 0.349 0.000 1.445 111 H HN 1.285 nan 8.280 nan 0.000 0.488 112 G N 3.657 112.279 108.800 -0.297 0.000 2.280 112 G HA2 -0.132 3.830 3.960 0.003 0.000 0.277 112 G HA3 -0.132 3.830 3.960 0.003 0.000 0.277 112 G C -2.715 171.891 174.900 -0.491 0.000 1.288 112 G CA -1.137 43.386 45.100 -0.963 0.000 1.075 112 G HN 0.496 nan 8.290 nan 0.000 0.480 113 P HA 0.513 nan 4.420 nan 0.000 0.275 113 P C -1.428 175.595 177.300 -0.460 0.000 1.228 113 P CA -0.053 62.814 63.100 -0.388 0.000 0.786 113 P CB 0.364 31.939 31.700 -0.208 0.000 0.927 114 Y N 1.049 121.385 120.300 0.059 0.000 2.417 114 Y HA 0.537 5.088 4.550 0.003 0.000 0.336 114 Y C 1.332 177.324 175.900 0.153 0.000 0.961 114 Y CA 0.204 58.403 58.100 0.165 0.000 1.215 114 Y CB 1.077 39.647 38.460 0.183 0.000 1.120 114 Y HN 0.866 nan 8.280 nan 0.000 0.499 115 G N 2.189 111.144 108.800 0.260 0.000 2.612 115 G HA2 -0.097 3.865 3.960 0.003 0.000 0.686 115 G HA3 -0.097 3.865 3.960 0.003 0.000 0.686 115 G C -1.509 173.387 174.900 -0.006 0.000 1.274 115 G CA -1.133 44.037 45.100 0.116 0.000 0.849 115 G HN 0.366 nan 8.290 nan 0.000 0.595 116 Q N -0.139 119.640 119.800 -0.034 0.000 2.221 116 Q HA 0.369 4.711 4.340 0.003 0.000 0.242 116 Q C 0.621 176.593 176.000 -0.046 0.000 0.940 116 Q CA -0.614 55.159 55.803 -0.049 0.000 0.896 116 Q CB 1.340 30.049 28.738 -0.048 0.000 1.226 116 Q HN 0.624 nan 8.270 nan 0.000 0.463 117 K N 2.179 122.548 120.400 -0.051 0.000 2.054 117 K HA 0.168 4.490 4.320 0.003 0.000 0.242 117 K C -0.650 175.934 176.600 -0.027 0.000 1.157 117 K CA -0.039 56.219 56.287 -0.048 0.000 1.079 117 K CB -0.759 31.708 32.500 -0.056 0.000 1.331 117 K HN 0.390 nan 8.250 nan 0.000 0.317 118 V N -0.414 119.492 119.914 -0.014 0.000 2.925 118 V HA 0.890 5.012 4.120 0.003 0.000 0.311 118 V C 0.096 176.208 176.094 0.030 0.000 1.104 118 V CA 0.053 62.357 62.300 0.007 0.000 0.954 118 V CB 1.257 33.087 31.823 0.011 0.000 1.022 118 V HN 0.826 nan 8.190 nan 0.000 0.427 119 G N 2.565 111.393 108.800 0.047 0.000 2.587 119 G HA2 0.004 3.966 3.960 0.003 0.000 0.212 119 G HA3 0.004 3.966 3.960 0.003 0.000 0.212 119 G C -0.214 174.741 174.900 0.091 0.000 1.327 119 G CA -0.229 44.920 45.100 0.082 0.000 0.898 119 G HN 1.520 nan 8.290 nan 0.000 0.551 120 T N 4.355 118.997 114.554 0.146 0.000 2.767 120 T HA 0.627 4.979 4.350 0.003 0.000 0.288 120 T C -1.982 172.836 174.700 0.196 0.000 0.963 120 T CA -0.314 61.876 62.100 0.151 0.000 1.019 120 T CB 1.849 70.816 68.868 0.165 0.000 0.923 120 T HN 0.617 nan 8.240 nan 0.000 0.468 121 P HA 0.392 nan 4.420 nan 0.000 0.274 121 P C -1.027 176.364 177.300 0.152 0.000 1.231 121 P CA -0.491 62.649 63.100 0.066 0.000 0.790 121 P CB 0.515 32.197 31.700 -0.031 0.000 0.951 122 F N -1.432 118.491 119.950 -0.045 0.000 2.613 122 F HA 0.808 5.337 4.527 0.003 0.000 0.314 122 F C -1.027 174.562 175.800 -0.351 0.000 1.075 122 F CA -1.166 56.711 58.000 -0.204 0.000 0.945 122 F CB 1.635 40.528 39.000 -0.179 0.000 1.310 122 F HN 0.317 nan 8.300 nan 0.000 0.467 123 S N 1.036 116.430 115.700 -0.511 0.000 2.533 123 S HA 0.605 5.077 4.470 0.003 0.000 0.271 123 S C -0.842 173.384 174.600 -0.625 0.000 1.143 123 S CA -0.289 57.575 58.200 -0.559 0.000 0.891 123 S CB 1.266 64.263 63.200 -0.337 0.000 1.105 123 S HN 1.310 nan 8.310 nan 0.000 0.468 124 S N 2.930 118.311 115.700 -0.531 0.000 2.608 124 S HA 0.707 5.179 4.470 0.003 0.000 0.261 124 S C 0.303 174.887 174.600 -0.026 0.000 1.314 124 S CA -0.266 57.825 58.200 -0.183 0.000 0.992 124 S CB 0.751 64.019 63.200 0.114 0.000 0.935 124 S HN 1.299 nan 8.310 nan 0.000 0.564 125 A N 0.958 123.834 122.820 0.093 0.000 2.279 125 A HA 0.584 4.906 4.320 0.003 0.000 0.306 125 A C 0.625 178.248 177.584 0.065 0.000 1.300 125 A CA -0.233 51.843 52.037 0.065 0.000 0.925 125 A CB -1.316 17.737 19.000 0.087 0.000 1.152 125 A HN 1.270 nan 8.150 nan 0.000 0.544 126 N N 1.405 120.126 118.700 0.036 0.000 2.399 126 N HA 0.504 5.246 4.740 0.003 0.000 0.259 126 N C -0.269 175.262 175.510 0.036 0.000 1.160 126 N CA 0.478 53.551 53.050 0.039 0.000 0.946 126 N CB 0.555 39.053 38.487 0.019 0.000 1.156 126 N HN 1.594 nan 8.380 nan 0.000 0.489 127 V N 0.364 120.304 119.914 0.044 0.000 2.864 127 V HA 0.888 5.010 4.120 0.003 0.000 0.314 127 V C 0.842 176.948 176.094 0.019 0.000 1.073 127 V CA -0.956 61.364 62.300 0.033 0.000 0.956 127 V CB 1.226 33.073 31.823 0.040 0.000 1.023 127 V HN 1.138 nan 8.190 nan 0.000 0.435 128 V N 3.135 123.055 119.914 0.010 0.000 2.493 128 V HA 0.503 4.626 4.120 0.003 0.000 0.292 128 V C 1.560 177.618 176.094 -0.060 0.000 1.016 128 V CA 1.075 63.373 62.300 -0.004 0.000 1.097 128 V CB 0.103 31.931 31.823 0.008 0.000 0.947 128 V HN 2.725 nan 8.190 nan 0.000 0.479 129 G N 3.482 112.233 108.800 -0.082 0.000 2.179 129 G HA2 -0.256 3.707 3.960 0.003 0.000 0.260 129 G HA3 -0.256 3.707 3.960 0.003 0.000 0.260 129 G C 0.340 175.047 174.900 -0.320 0.000 0.977 129 G CA 0.502 45.447 45.100 -0.258 0.000 0.641 129 G HN 1.470 nan 8.290 nan 0.000 0.533 130 N N 0.345 118.980 118.700 -0.108 0.000 2.487 130 N HA 0.543 5.285 4.740 0.003 0.000 0.292 130 N C -0.480 175.077 175.510 0.079 0.000 1.108 130 N CA -0.284 52.742 53.050 -0.040 0.000 0.956 130 N CB 1.001 39.494 38.487 0.009 0.000 1.176 130 N HN 0.397 nan 8.380 nan 0.000 0.484 131 E N 2.883 123.119 120.200 0.060 0.000 2.248 131 E HA 0.335 4.687 4.350 0.003 0.000 0.267 131 E C -0.900 175.748 176.600 0.080 0.000 0.877 131 E CA -0.650 55.825 56.400 0.125 0.000 0.759 131 E CB 1.068 30.747 29.700 -0.034 0.000 1.182 131 E HN 0.547 nan 8.360 nan 0.000 0.418 132 I N 4.941 125.570 120.570 0.099 0.000 2.396 132 I HA 0.038 4.210 4.170 0.003 0.000 0.289 132 I C 1.002 177.087 176.117 -0.054 0.000 1.056 132 I CA -0.126 61.167 61.300 -0.011 0.000 1.365 132 I CB 1.059 39.030 38.000 -0.049 0.000 1.407 132 I HN 0.503 nan 8.210 nan 0.000 0.509 133 V N 2.459 122.318 119.914 -0.090 0.000 3.477 133 V HA 0.652 4.774 4.120 0.003 0.000 0.297 133 V C 0.532 176.545 176.094 -0.135 0.000 1.433 133 V CA 0.204 62.452 62.300 -0.087 0.000 1.052 133 V CB -0.160 31.623 31.823 -0.066 0.000 0.895 133 V HN 0.861 nan 8.190 nan 0.000 0.438 134 G N -0.415 108.259 108.800 -0.210 0.000 2.441 134 G HA2 0.590 4.552 3.960 0.003 0.000 0.294 134 G HA3 0.590 4.552 3.960 0.003 0.000 0.294 134 G C -2.006 172.676 174.900 -0.365 0.000 1.393 134 G CA -0.634 44.382 45.100 -0.139 0.000 0.796 134 G HN 0.054 nan 8.290 nan 0.000 0.494 135 F N -0.320 119.756 119.950 0.209 0.000 2.613 135 F HA 0.849 5.378 4.527 0.003 0.000 0.314 135 F C 0.300 176.118 175.800 0.031 0.000 1.075 135 F CA -0.798 57.246 58.000 0.073 0.000 0.945 135 F CB 2.419 41.398 39.000 -0.035 0.000 1.310 135 F HN 0.618 nan 8.300 nan 0.000 0.467 136 L N -0.279 120.775 121.223 -0.283 0.000 2.502 136 L HA 1.152 5.494 4.340 0.003 0.000 0.253 136 L C -0.498 175.506 176.870 -1.443 0.000 1.070 136 L CA -0.684 53.621 54.840 -0.892 0.000 0.871 136 L CB 2.154 43.912 42.059 -0.502 0.000 1.487 136 L HN 0.829 nan 8.230 nan 0.000 0.408 137 G N 0.186 107.918 108.800 -1.781 0.000 2.360 137 G HA2 0.405 4.367 3.960 0.003 0.000 0.276 137 G HA3 0.405 4.367 3.960 0.003 0.000 0.276 137 G C -1.949 172.427 174.900 -0.874 0.000 1.256 137 G CA -1.007 43.414 45.100 -1.131 0.000 0.890 137 G HN 0.711 nan 8.290 nan 0.000 0.486 138 R N -0.551 119.859 120.500 -0.150 0.000 2.725 138 R HA 0.799 5.141 4.340 0.003 0.000 0.277 138 R C -0.829 175.788 176.300 0.529 0.000 0.987 138 R CA -0.355 55.865 56.100 0.199 0.000 0.901 138 R CB 2.226 32.615 30.300 0.148 0.000 1.207 138 R HN 1.100 nan 8.270 nan 0.000 0.463 139 S N -0.631 115.350 115.700 0.468 0.000 2.588 139 S HA 0.805 5.277 4.470 0.003 0.000 0.269 139 S C -0.431 174.282 174.600 0.189 0.000 1.157 139 S CA -0.261 58.132 58.200 0.322 0.000 0.824 139 S CB 2.264 65.588 63.200 0.207 0.000 1.126 139 S HN 0.765 nan 8.310 nan 0.000 0.464 140 G N -0.055 108.817 108.800 0.119 0.000 3.551 140 G HA2 0.348 4.310 3.960 0.003 0.000 0.174 140 G HA3 0.348 4.310 3.960 0.003 0.000 0.174 140 G C -0.190 174.768 174.900 0.096 0.000 1.280 140 G CA -0.180 44.965 45.100 0.075 0.000 1.236 140 G HN 0.555 nan 8.290 nan 0.000 0.731 141 Y N 0.733 120.830 120.300 -0.337 0.000 2.293 141 Y HA 0.230 4.782 4.550 0.004 0.000 0.291 141 Y C 1.055 176.667 175.900 -0.480 0.000 1.137 141 Y CA -0.044 57.723 58.100 -0.555 0.000 1.202 141 Y CB -0.569 37.289 38.460 -1.003 0.000 0.990 141 Y HN 0.273 nan 8.280 nan 0.000 0.537 142 Y N -3.199 117.251 120.300 0.250 0.000 2.833 142 Y HA 0.585 5.137 4.550 0.003 0.000 0.319 142 Y C -0.454 175.542 175.900 0.161 0.000 1.254 142 Y CA -1.980 56.230 58.100 0.184 0.000 1.138 142 Y CB 0.612 39.213 38.460 0.235 0.000 1.352 142 Y HN -0.566 nan 8.280 nan 0.000 0.546 143 V N 1.789 121.901 119.914 0.330 0.000 2.364 143 V HA 0.106 4.228 4.120 0.003 0.000 0.272 143 V C -0.290 176.051 176.094 0.412 0.000 1.036 143 V CA -0.313 62.174 62.300 0.311 0.000 0.880 143 V CB 0.901 32.864 31.823 0.233 0.000 0.991 143 V HN 0.852 nan 8.190 nan 0.000 0.460 144 D N 3.458 124.106 120.400 0.414 0.000 2.301 144 D HA 0.297 4.939 4.640 0.003 0.000 0.206 144 D C 0.610 177.124 176.300 0.356 0.000 0.979 144 D CA 0.981 55.207 54.000 0.377 0.000 0.874 144 D CB 1.196 42.143 40.800 0.245 0.000 0.968 144 D HN 0.652 nan 8.370 nan 0.000 0.510 145 A N 0.472 123.513 122.820 0.368 0.000 2.605 145 A HA 0.646 4.968 4.320 0.003 0.000 0.294 145 A C -1.717 176.038 177.584 0.286 0.000 1.062 145 A CA -0.570 51.592 52.037 0.209 0.000 0.682 145 A CB 1.726 20.708 19.000 -0.029 0.000 1.278 145 A HN 0.084 nan 8.150 nan 0.000 0.410 146 I N 0.490 121.198 120.570 0.231 0.000 2.752 146 I HA 0.739 4.911 4.170 0.003 0.000 0.295 146 I C -0.028 176.175 176.117 0.143 0.000 1.219 146 I CA -0.060 61.382 61.300 0.236 0.000 1.030 146 I CB 2.231 40.532 38.000 0.501 0.000 1.259 146 I HN 1.159 nan 8.210 nan 0.000 0.423 147 G N 2.908 111.713 108.800 0.009 0.000 2.866 147 G HA2 0.732 4.695 3.960 0.003 0.000 0.289 147 G HA3 0.732 4.695 3.960 0.003 0.000 0.289 147 G C -1.271 173.637 174.900 0.012 0.000 1.396 147 G CA -0.297 44.721 45.100 -0.137 0.000 0.848 147 G HN 0.619 nan 8.290 nan 0.000 0.515 148 T N -2.514 111.965 114.554 -0.126 0.000 2.907 148 T HA 0.677 5.029 4.350 0.003 0.000 0.292 148 T C -1.424 173.056 174.700 -0.365 0.000 1.043 148 T CA -0.645 61.355 62.100 -0.166 0.000 1.003 148 T CB 1.790 70.677 68.868 0.032 0.000 1.084 148 T HN 0.349 nan 8.240 nan 0.000 0.483 149 Y N 1.111 121.318 120.300 -0.154 0.000 2.342 149 Y HA 0.557 5.110 4.550 0.004 0.000 0.334 149 Y C 0.836 176.674 175.900 -0.104 0.000 1.067 149 Y CA -0.832 57.199 58.100 -0.115 0.000 1.128 149 Y CB 1.451 39.837 38.460 -0.123 0.000 1.200 149 Y HN 0.615 nan 8.280 nan 0.000 0.464 150 N N 3.017 121.782 118.700 0.107 0.000 2.225 150 N HA 0.527 5.269 4.740 0.003 0.000 0.298 150 N C -1.412 174.131 175.510 0.055 0.000 1.076 150 N CA -0.897 52.188 53.050 0.060 0.000 0.792 150 N CB 3.049 41.571 38.487 0.058 0.000 1.498 150 N HN 0.591 nan 8.380 nan 0.000 0.474 151 R N 0.812 121.335 120.500 0.039 0.000 2.566 151 R HA 0.140 4.483 4.340 0.003 0.000 0.271 151 R C -1.164 175.169 176.300 0.055 0.000 1.071 151 R CA -0.580 55.546 56.100 0.043 0.000 0.915 151 R CB 1.451 31.758 30.300 0.012 0.000 1.228 151 R HN 0.564 nan 8.270 nan 0.000 0.449 152 H N 4.151 123.217 119.070 -0.007 0.000 2.964 152 H HA 0.050 4.608 4.556 0.004 0.000 0.328 152 H C -0.344 174.960 175.328 -0.040 0.000 1.030 152 H CA 0.790 56.832 56.048 -0.010 0.000 1.445 152 H CB 0.886 30.645 29.762 -0.005 0.000 1.449 152 H HN 0.360 nan 8.280 nan 0.000 0.581 153 K N 0.000 120.392 120.400 -0.013 0.000 2.780 153 K HA 0.000 4.322 4.320 0.003 0.000 0.191 153 K CA 0.000 56.266 56.287 -0.036 0.000 0.838 153 K CB 0.000 32.390 32.500 -0.184 0.000 1.064 153 K HN 0.000 nan 8.250 nan 0.000 0.543