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 1xxr_1_B DATA FIRST_RESID 8 DATA SEQUENCE TQTTGTSQTI EVGLWGGPGG NAWDDGSYTG IREINLSHGD AIGAFSVIYD DATA SEQUENCE LNGQPFTGPT HPGNEPSFKT VKITLDFPNE FLVSVSGYTG VLARLATGKD DATA SEQUENCE VIRSLTFKTN KKTYGPYGKE EGTPFSLPIE NGLIVGFKGR SGFVVDAIGF DATA SEQUENCE HLSL 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 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.695 174.700 -0.009 0.000 1.109 8 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 8 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 9 Q N 1.876 121.670 119.800 -0.010 0.000 2.288 9 Q HA 0.540 4.880 4.340 0.000 0.000 0.258 9 Q C 0.988 176.982 176.000 -0.010 0.000 0.957 9 Q CA 0.300 56.097 55.803 -0.011 0.000 0.919 9 Q CB 0.781 29.512 28.738 -0.012 0.000 1.185 9 Q HN 0.871 nan 8.270 nan 0.000 0.408 10 T N -0.892 113.656 114.554 -0.011 0.000 3.043 10 T HA 0.273 4.623 4.350 0.000 0.000 0.272 10 T C 0.324 175.017 174.700 -0.011 0.000 0.990 10 T CA 0.151 62.245 62.100 -0.010 0.000 0.897 10 T CB 0.417 69.279 68.868 -0.010 0.000 1.111 10 T HN 0.454 nan 8.240 nan 0.000 0.529 11 T N -0.596 113.950 114.554 -0.013 0.000 2.883 11 T HA 0.594 4.944 4.350 0.000 0.000 0.301 11 T C 0.798 175.488 174.700 -0.017 0.000 1.158 11 T CA 0.066 62.157 62.100 -0.014 0.000 1.007 11 T CB 1.480 70.339 68.868 -0.015 0.000 1.186 11 T HN 0.079 nan 8.240 nan 0.000 0.499 12 G N 1.271 110.060 108.800 -0.019 0.000 2.985 12 G HA2 0.229 4.189 3.960 0.000 0.000 0.209 12 G HA3 0.229 4.189 3.960 0.000 0.000 0.209 12 G C 0.340 175.222 174.900 -0.031 0.000 1.165 12 G CA 0.081 45.167 45.100 -0.023 0.000 0.776 12 G HN 0.691 nan 8.290 nan 0.000 0.541 13 T N 1.543 116.078 114.554 -0.032 0.000 2.767 13 T HA 0.461 4.811 4.350 0.000 0.000 0.288 13 T C 0.689 175.361 174.700 -0.046 0.000 0.963 13 T CA -0.395 61.679 62.100 -0.044 0.000 1.019 13 T CB 1.544 70.387 68.868 -0.041 0.000 0.923 13 T HN 0.291 nan 8.240 nan 0.000 0.468 14 S N 3.529 119.192 115.700 -0.061 0.000 2.606 14 S HA 0.400 4.870 4.470 0.000 0.000 0.257 14 S C -0.179 174.386 174.600 -0.058 0.000 1.327 14 S CA -0.721 57.444 58.200 -0.058 0.000 0.984 14 S CB 0.483 63.641 63.200 -0.070 0.000 0.941 14 S HN 0.859 nan 8.310 nan 0.000 0.576 15 Q N -1.041 118.734 119.800 -0.043 0.000 2.553 15 Q HA 0.711 5.051 4.340 0.000 0.000 0.293 15 Q C -1.387 174.609 176.000 -0.007 0.000 1.038 15 Q CA -1.112 54.677 55.803 -0.023 0.000 0.777 15 Q CB 1.731 30.467 28.738 -0.004 0.000 1.487 15 Q HN 0.833 nan 8.270 nan 0.000 0.426 16 T N -1.962 112.617 114.554 0.042 0.000 2.883 16 T HA 0.614 4.964 4.350 0.000 0.000 0.296 16 T C -0.034 174.722 174.700 0.092 0.000 1.117 16 T CA -0.845 61.297 62.100 0.069 0.000 1.006 16 T CB 0.883 69.811 68.868 0.101 0.000 1.191 16 T HN 0.573 nan 8.240 nan 0.000 0.508 17 I N 1.217 121.829 120.570 0.071 0.000 2.692 17 I HA 0.235 4.405 4.170 0.000 0.000 0.284 17 I C 0.378 176.520 176.117 0.042 0.000 1.159 17 I CA 0.166 61.494 61.300 0.046 0.000 1.423 17 I CB 0.515 38.542 38.000 0.044 0.000 1.380 17 I HN 0.680 nan 8.210 nan 0.000 0.580 18 E N 4.960 125.145 120.200 -0.025 0.000 2.241 18 E HA 0.412 4.762 4.350 0.000 0.000 0.263 18 E C -1.223 175.305 176.600 -0.120 0.000 0.882 18 E CA -0.615 55.708 56.400 -0.128 0.000 0.769 18 E CB 2.237 31.798 29.700 -0.231 0.000 1.185 18 E HN 0.398 nan 8.360 nan 0.000 0.415 19 V N 0.245 120.114 119.914 -0.074 0.000 2.769 19 V HA 1.020 5.140 4.120 0.000 0.000 0.312 19 V C 0.536 176.421 176.094 -0.348 0.000 1.058 19 V CA 0.158 62.395 62.300 -0.105 0.000 0.952 19 V CB 1.074 32.998 31.823 0.169 0.000 1.019 19 V HN 0.876 nan 8.190 nan 0.000 0.445 20 G N 1.920 110.245 108.800 -0.792 0.000 2.409 20 G HA2 -0.001 3.959 3.960 0.000 0.000 0.421 20 G HA3 -0.001 3.959 3.960 0.000 0.000 0.421 20 G C -1.106 173.341 174.900 -0.755 0.000 1.259 20 G CA -0.539 43.852 45.100 -1.183 0.000 1.011 20 G HN 1.045 nan 8.290 nan 0.000 0.497 21 L N -0.324 120.524 121.223 -0.625 0.000 2.399 21 L HA 0.575 4.915 4.340 0.000 0.000 0.266 21 L C 0.197 176.659 176.870 -0.680 0.000 1.114 21 L CA -0.757 53.725 54.840 -0.598 0.000 0.804 21 L CB 1.066 42.883 42.059 -0.403 0.000 1.146 21 L HN 0.540 nan 8.230 nan 0.000 0.451 22 W N 1.342 122.349 121.300 -0.489 0.000 2.478 22 W HA 0.581 5.241 4.660 0.000 0.000 0.318 22 W C 0.448 176.683 176.519 -0.472 0.000 1.062 22 W CA -0.110 56.878 57.345 -0.595 0.000 1.210 22 W CB 1.681 30.411 29.460 -1.217 0.000 1.325 22 W HN 0.729 nan 8.180 nan 0.000 0.496 23 G N 1.048 109.775 108.800 -0.123 0.000 2.298 23 G HA2 0.236 4.196 3.960 0.000 0.000 0.309 23 G HA3 0.236 4.196 3.960 0.000 0.000 0.309 23 G C -0.697 174.171 174.900 -0.052 0.000 1.279 23 G CA -0.502 44.561 45.100 -0.061 0.000 1.042 23 G HN 0.719 nan 8.290 nan 0.000 0.480 24 G N -0.892 107.896 108.800 -0.020 0.000 2.552 24 G HA2 0.759 4.719 3.960 0.000 0.000 0.318 24 G HA3 0.759 4.719 3.960 0.000 0.000 0.318 24 G C -1.037 173.843 174.900 -0.033 0.000 1.240 24 G CA -0.242 44.847 45.100 -0.017 0.000 1.002 24 G HN 0.658 nan 8.290 nan 0.000 0.493 25 P HA 0.131 nan 4.420 nan 0.000 0.255 25 P C 1.060 178.357 177.300 -0.006 0.000 1.248 25 P CA 0.194 63.277 63.100 -0.030 0.000 0.807 25 P CB 0.396 32.079 31.700 -0.029 0.000 1.150 26 G N 0.101 108.911 108.800 0.016 0.000 2.631 26 G HA2 0.403 4.363 3.960 0.000 0.000 0.271 26 G HA3 0.403 4.363 3.960 0.000 0.000 0.271 26 G C 0.461 175.393 174.900 0.053 0.000 1.302 26 G CA 0.367 45.490 45.100 0.038 0.000 1.002 26 G HN 0.452 nan 8.290 nan 0.000 0.519 27 G N -0.451 108.395 108.800 0.077 0.000 2.697 27 G HA2 -0.186 3.774 3.960 0.000 0.000 0.240 27 G HA3 -0.186 3.774 3.960 0.000 0.000 0.240 27 G C -0.339 174.618 174.900 0.094 0.000 1.346 27 G CA 0.025 45.188 45.100 0.105 0.000 0.887 27 G HN 0.984 nan 8.290 nan 0.000 0.569 28 N N 0.419 119.200 118.700 0.134 0.000 2.284 28 N HA 0.619 5.359 4.740 0.000 0.000 0.300 28 N C 0.389 175.994 175.510 0.159 0.000 1.047 28 N CA 0.179 53.306 53.050 0.129 0.000 0.821 28 N CB 1.921 40.495 38.487 0.145 0.000 1.337 28 N HN 1.204 nan 8.380 nan 0.000 0.482 29 A N 2.099 124.968 122.820 0.080 0.000 2.445 29 A HA 0.431 4.751 4.320 0.000 0.000 0.242 29 A C -0.341 177.337 177.584 0.157 0.000 1.075 29 A CA -0.209 51.832 52.037 0.007 0.000 0.777 29 A CB 0.193 19.170 19.000 -0.039 0.000 1.013 29 A HN 0.740 nan 8.150 nan 0.000 0.493 30 W N 0.641 121.950 121.300 0.015 0.000 3.167 30 W HA 0.677 5.337 4.660 -0.000 0.000 0.324 30 W C -1.940 174.614 176.519 0.059 0.000 1.230 30 W CA -0.847 56.526 57.345 0.047 0.000 1.184 30 W CB 1.505 30.961 29.460 -0.007 0.000 1.414 30 W HN 0.582 nan 8.180 nan 0.000 0.551 31 D N 1.452 122.138 120.400 0.476 0.000 2.613 31 D HA 0.118 4.758 4.640 0.000 0.000 0.230 31 D C 0.013 176.633 176.300 0.533 0.000 1.365 31 D CA -0.264 53.976 54.000 0.401 0.000 0.976 31 D CB 1.609 42.546 40.800 0.229 0.000 1.415 31 D HN 0.243 nan 8.370 nan 0.000 0.589 32 D N 2.155 122.977 120.400 0.704 0.000 2.269 32 D HA 0.178 4.818 4.640 0.000 0.000 0.208 32 D C 1.361 177.868 176.300 0.345 0.000 0.963 32 D CA 1.490 55.875 54.000 0.643 0.000 0.864 32 D CB 0.090 41.413 40.800 0.871 0.000 0.936 32 D HN 0.773 nan 8.370 nan 0.000 0.505 33 G N 0.009 108.899 108.800 0.150 0.000 2.587 33 G HA2 -0.118 3.842 3.960 0.000 0.000 0.212 33 G HA3 -0.118 3.842 3.960 0.000 0.000 0.212 33 G C -0.300 174.222 174.900 -0.630 0.000 1.327 33 G CA -0.116 44.793 45.100 -0.320 0.000 0.898 33 G HN 0.516 nan 8.290 nan 0.000 0.551 34 S N -0.867 114.335 115.700 -0.830 0.000 2.568 34 S HA 0.937 5.407 4.470 0.000 0.000 0.302 34 S C -0.615 173.398 174.600 -0.977 0.000 1.082 34 S CA -0.333 57.456 58.200 -0.685 0.000 1.009 34 S CB 2.411 65.334 63.200 -0.462 0.000 1.069 34 S HN 1.172 nan 8.310 nan 0.000 0.500 35 Y N -0.559 119.570 120.300 -0.286 0.000 3.265 35 Y HA 0.530 5.080 4.550 0.000 0.000 0.285 35 Y C 1.777 177.627 175.900 -0.083 0.000 1.889 35 Y CA -0.380 57.589 58.100 -0.218 0.000 1.021 35 Y CB 0.281 38.590 38.460 -0.252 0.000 1.513 35 Y HN 0.740 nan 8.280 nan 0.000 0.543 36 T N -2.327 112.331 114.554 0.174 0.000 3.054 36 T HA 0.641 4.991 4.350 0.000 0.000 0.255 36 T C 0.371 175.197 174.700 0.209 0.000 1.035 36 T CA 0.375 62.561 62.100 0.144 0.000 0.941 36 T CB 0.010 68.953 68.868 0.126 0.000 1.026 36 T HN 1.032 nan 8.240 nan 0.000 0.533 37 G N 0.530 109.461 108.800 0.218 0.000 2.320 37 G HA2 0.505 4.465 3.960 0.000 0.000 0.296 37 G HA3 0.505 4.465 3.960 0.000 0.000 0.296 37 G C -2.207 172.794 174.900 0.167 0.000 1.306 37 G CA -1.061 44.189 45.100 0.250 0.000 0.836 37 G HN 0.313 nan 8.290 nan 0.000 0.517 38 I N 0.373 121.033 120.570 0.150 0.000 2.436 38 I HA 0.459 4.629 4.170 0.000 0.000 0.289 38 I C 0.987 177.055 176.117 -0.082 0.000 1.010 38 I CA -0.747 60.591 61.300 0.064 0.000 1.098 38 I CB 2.452 40.580 38.000 0.213 0.000 1.266 38 I HN 0.595 nan 8.210 nan 0.000 0.434 39 R N 2.738 123.098 120.500 -0.234 0.000 2.142 39 R HA 0.250 4.590 4.340 0.000 0.000 0.204 39 R C 0.212 176.414 176.300 -0.163 0.000 1.059 39 R CA 0.342 56.324 56.100 -0.197 0.000 1.055 39 R CB 0.753 30.891 30.300 -0.270 0.000 0.976 39 R HN 0.620 nan 8.270 nan 0.000 0.483 40 E N 0.306 120.352 120.200 -0.257 0.000 2.372 40 E HA 0.367 4.717 4.350 0.000 0.000 0.279 40 E C -1.571 174.774 176.600 -0.424 0.000 0.946 40 E CA -0.522 55.697 56.400 -0.300 0.000 0.769 40 E CB 1.891 31.436 29.700 -0.257 0.000 1.230 40 E HN -0.044 nan 8.360 nan 0.000 0.442 41 I N 3.036 123.317 120.570 -0.482 0.000 2.466 41 I HA 0.379 4.549 4.170 0.000 0.000 0.289 41 I C -0.781 175.006 176.117 -0.551 0.000 1.026 41 I CA -0.895 60.020 61.300 -0.642 0.000 1.078 41 I CB 1.859 39.382 38.000 -0.794 0.000 1.249 41 I HN 0.346 nan 8.210 nan 0.000 0.429 42 N N 7.440 125.808 118.700 -0.553 0.000 2.407 42 N HA 0.664 5.404 4.740 0.000 0.000 0.277 42 N C -1.171 174.123 175.510 -0.360 0.000 0.995 42 N CA -0.443 52.370 53.050 -0.394 0.000 0.903 42 N CB 2.555 40.851 38.487 -0.318 0.000 1.218 42 N HN 0.379 nan 8.380 nan 0.000 0.487 43 L N -0.628 120.444 121.223 -0.252 0.000 2.301 43 L HA 0.839 5.179 4.340 0.000 0.000 0.249 43 L C -0.091 176.763 176.870 -0.027 0.000 1.069 43 L CA -0.949 53.832 54.840 -0.098 0.000 0.865 43 L CB 1.359 43.404 42.059 -0.023 0.000 1.467 43 L HN 0.418 nan 8.230 nan 0.000 0.419 44 S N -1.029 114.736 115.700 0.109 0.000 2.569 44 S HA 0.919 5.389 4.470 0.000 0.000 0.280 44 S C -1.239 173.534 174.600 0.288 0.000 1.111 44 S CA -0.434 57.895 58.200 0.214 0.000 0.887 44 S CB 1.515 64.860 63.200 0.243 0.000 1.095 44 S HN 1.427 nan 8.310 nan 0.000 0.476 45 H N -0.403 118.615 119.070 -0.086 0.000 3.037 45 H HA 0.790 5.346 4.556 0.000 0.000 0.355 45 H C -0.167 174.623 175.328 -0.896 0.000 1.263 45 H CA -0.445 55.312 56.048 -0.486 0.000 1.129 45 H CB 1.152 30.832 29.762 -0.137 0.000 1.861 45 H HN 1.030 nan 8.280 nan 0.000 0.546 46 G N 1.054 109.009 108.800 -1.408 0.000 3.504 46 G HA2 0.035 3.995 3.960 0.000 0.000 0.157 46 G HA3 0.035 3.995 3.960 0.000 0.000 0.157 46 G C -0.337 174.286 174.900 -0.461 0.000 1.245 46 G CA 0.213 44.748 45.100 -0.942 0.000 1.410 46 G HN 0.590 nan 8.290 nan 0.000 0.731 47 D N 1.220 121.472 120.400 -0.248 0.000 2.339 47 D HA 0.578 5.218 4.640 0.000 0.000 0.217 47 D C 0.759 177.079 176.300 0.032 0.000 1.050 47 D CA 0.789 54.779 54.000 -0.017 0.000 0.856 47 D CB 0.826 41.691 40.800 0.109 0.000 0.922 47 D HN 0.700 nan 8.370 nan 0.000 0.518 48 A N -0.320 122.463 122.820 -0.062 0.000 2.506 48 A HA 0.536 4.856 4.320 0.000 0.000 0.305 48 A C -1.692 175.915 177.584 0.039 0.000 1.166 48 A CA -0.832 51.268 52.037 0.106 0.000 0.638 48 A CB 0.635 19.820 19.000 0.309 0.000 1.336 48 A HN 0.010 nan 8.150 nan 0.000 0.493 49 I N 1.592 122.298 120.570 0.227 0.000 2.321 49 I HA 0.438 4.608 4.170 0.000 0.000 0.291 49 I C 1.191 177.552 176.117 0.407 0.000 0.998 49 I CA 0.443 61.904 61.300 0.268 0.000 1.227 49 I CB 0.356 38.505 38.000 0.248 0.000 1.368 49 I HN 0.886 nan 8.210 nan 0.000 0.466 50 G N 5.282 114.400 108.800 0.530 0.000 2.724 50 G HA2 0.327 4.287 3.960 0.000 0.000 0.217 50 G HA3 0.327 4.287 3.960 0.000 0.000 0.217 50 G C 0.450 175.462 174.900 0.186 0.000 1.251 50 G CA 0.386 45.691 45.100 0.343 0.000 0.867 50 G HN 0.641 nan 8.290 nan 0.000 0.590 51 A N -0.734 122.189 122.820 0.172 0.000 2.293 51 A HA 0.701 5.021 4.320 0.000 0.000 0.302 51 A C -1.570 176.129 177.584 0.191 0.000 1.119 51 A CA -0.411 51.688 52.037 0.104 0.000 0.823 51 A CB 0.801 19.809 19.000 0.012 0.000 1.097 51 A HN 0.629 nan 8.150 nan 0.000 0.491 52 F N 1.247 121.176 119.950 -0.034 0.000 2.915 52 F HA 0.505 5.032 4.527 -0.000 0.000 0.350 52 F C -0.589 175.133 175.800 -0.129 0.000 1.248 52 F CA 0.039 58.006 58.000 -0.055 0.000 1.084 52 F CB 1.450 40.490 39.000 0.067 0.000 1.391 52 F HN 0.449 nan 8.300 nan 0.000 0.548 53 S N 3.970 119.268 115.700 -0.671 0.000 2.541 53 S HA 0.866 5.336 4.470 0.000 0.000 0.280 53 S C -1.330 172.826 174.600 -0.740 0.000 1.112 53 S CA -0.758 57.096 58.200 -0.576 0.000 0.925 53 S CB 2.299 65.254 63.200 -0.409 0.000 1.067 53 S HN 0.378 nan 8.310 nan 0.000 0.479 54 V N 2.906 122.447 119.914 -0.622 0.000 2.823 54 V HA 0.563 4.684 4.120 0.000 0.000 0.312 54 V C -0.758 174.938 176.094 -0.663 0.000 1.072 54 V CA -0.692 61.164 62.300 -0.739 0.000 0.937 54 V CB 1.855 33.125 31.823 -0.921 0.000 1.013 54 V HN 0.821 nan 8.190 nan 0.000 0.430 55 I N 3.887 124.096 120.570 -0.602 0.000 2.354 55 I HA 0.417 4.587 4.170 0.000 0.000 0.286 55 I C -0.776 175.063 176.117 -0.463 0.000 1.007 55 I CA -0.322 60.722 61.300 -0.427 0.000 1.167 55 I CB 0.842 38.661 38.000 -0.302 0.000 1.320 55 I HN 0.555 nan 8.210 nan 0.000 0.458 56 Y N 3.563 123.717 120.300 -0.243 0.000 2.408 56 Y HA 0.280 4.830 4.550 0.000 0.000 0.324 56 Y C 0.342 176.096 175.900 -0.243 0.000 1.302 56 Y CA -0.434 57.501 58.100 -0.274 0.000 1.384 56 Y CB 0.704 38.816 38.460 -0.580 0.000 1.367 56 Y HN 0.467 nan 8.280 nan 0.000 0.525 57 D N 0.535 120.881 120.400 -0.090 0.000 2.192 57 D HA 0.410 5.050 4.640 0.000 0.000 0.246 57 D C -1.805 174.515 176.300 0.033 0.000 1.042 57 D CA -0.450 53.417 54.000 -0.221 0.000 0.847 57 D CB 1.168 41.531 40.800 -0.729 0.000 1.186 57 D HN 0.344 nan 8.370 nan 0.000 0.461 58 L N 3.827 125.094 121.223 0.073 0.000 2.442 58 L HA 0.445 4.785 4.340 0.000 0.000 0.261 58 L C -0.724 176.190 176.870 0.074 0.000 1.000 58 L CA -0.248 54.646 54.840 0.090 0.000 0.882 58 L CB 0.095 42.198 42.059 0.072 0.000 1.207 58 L HN 0.704 nan 8.230 nan 0.000 0.443 59 N N 3.886 122.634 118.700 0.080 0.000 2.727 59 N HA -0.193 4.547 4.740 0.000 0.000 0.249 59 N C 0.935 176.508 175.510 0.105 0.000 1.048 59 N CA 0.861 53.961 53.050 0.082 0.000 0.714 59 N CB -1.026 37.489 38.487 0.047 0.000 0.959 59 N HN 1.190 nan 8.380 nan 0.000 0.544 60 G N -2.074 106.818 108.800 0.152 0.000 2.175 60 G HA2 -0.307 3.653 3.960 0.000 0.000 0.244 60 G HA3 -0.307 3.653 3.960 0.000 0.000 0.244 60 G C -0.279 174.700 174.900 0.131 0.000 0.982 60 G CA 0.327 45.533 45.100 0.176 0.000 0.641 60 G HN 0.370 nan 8.290 nan 0.000 0.527 61 Q N 0.040 119.896 119.800 0.092 0.000 2.394 61 Q HA 0.515 4.855 4.340 0.000 0.000 0.273 61 Q C -2.805 173.229 176.000 0.057 0.000 1.089 61 Q CA -1.953 53.895 55.803 0.074 0.000 0.812 61 Q CB 2.341 31.129 28.738 0.084 0.000 1.353 61 Q HN 0.140 nan 8.270 nan 0.000 0.438 62 P HA 0.169 nan 4.420 nan 0.000 0.269 62 P C -1.040 176.319 177.300 0.098 0.000 1.209 62 P CA 0.126 63.226 63.100 0.000 0.000 0.776 62 P CB 0.286 31.960 31.700 -0.044 0.000 0.876 63 F N 1.541 121.447 119.950 -0.073 0.000 2.617 63 F HA 0.270 4.797 4.527 -0.000 0.000 0.325 63 F C -0.536 175.219 175.800 -0.074 0.000 1.179 63 F CA -0.301 57.678 58.000 -0.035 0.000 0.965 63 F CB 1.058 40.077 39.000 0.032 0.000 1.232 63 F HN 0.048 nan 8.300 nan 0.000 0.461 64 T N 5.063 119.319 114.554 -0.498 0.000 2.752 64 T HA 0.422 4.772 4.350 0.000 0.000 0.295 64 T C 0.671 175.196 174.700 -0.292 0.000 0.923 64 T CA 0.084 61.967 62.100 -0.362 0.000 1.112 64 T CB 0.641 69.302 68.868 -0.346 0.000 0.884 64 T HN 0.799 nan 8.240 nan 0.000 0.525 65 G N 4.271 113.050 108.800 -0.035 0.000 2.616 65 G HA2 0.478 4.438 3.960 0.000 0.000 0.268 65 G HA3 0.478 4.438 3.960 0.000 0.000 0.268 65 G C -2.488 172.418 174.900 0.010 0.000 1.213 65 G CA -1.398 43.821 45.100 0.198 0.000 0.926 65 G HN 0.402 nan 8.290 nan 0.000 0.523 66 P HA 0.169 nan 4.420 nan 0.000 0.267 66 P C 0.447 177.441 177.300 -0.511 0.000 1.200 66 P CA -0.007 63.008 63.100 -0.141 0.000 0.772 66 P CB 0.570 32.272 31.700 0.004 0.000 0.855 67 T N -0.818 113.411 114.554 -0.543 0.000 2.913 67 T HA 0.331 4.681 4.350 0.000 0.000 0.287 67 T C -0.108 174.002 174.700 -0.983 0.000 1.008 67 T CA -0.486 61.227 62.100 -0.646 0.000 1.067 67 T CB 0.477 69.133 68.868 -0.353 0.000 0.996 67 T HN 0.377 nan 8.240 nan 0.000 0.513 68 H N 1.806 120.676 119.070 -0.333 0.000 2.429 68 H HA 0.260 4.816 4.556 -0.000 0.000 0.231 68 H C -2.181 173.026 175.328 -0.201 0.000 1.416 68 H CA -1.757 54.060 56.048 -0.384 0.000 1.443 68 H CB 1.048 30.333 29.762 -0.795 0.000 1.591 68 H HN 0.567 nan 8.280 nan 0.000 0.507 69 P HA -0.004 nan 4.420 nan 0.000 0.229 69 P C 1.039 178.301 177.300 -0.064 0.000 1.160 69 P CA 1.231 64.282 63.100 -0.081 0.000 0.777 69 P CB 0.993 32.630 31.700 -0.104 0.000 0.814 70 G N 1.227 110.003 108.800 -0.039 0.000 2.697 70 G HA2 -0.238 3.722 3.960 0.000 0.000 0.240 70 G HA3 -0.238 3.722 3.960 0.000 0.000 0.240 70 G C -0.010 174.810 174.900 -0.133 0.000 1.346 70 G CA -0.054 45.008 45.100 -0.062 0.000 0.887 70 G HN 0.309 nan 8.290 nan 0.000 0.569 71 N N 0.507 119.054 118.700 -0.257 0.000 2.377 71 N HA 0.205 4.945 4.740 0.000 0.000 0.259 71 N C -0.241 174.963 175.510 -0.510 0.000 1.332 71 N CA 0.161 53.084 53.050 -0.213 0.000 0.877 71 N CB 1.442 39.966 38.487 0.063 0.000 1.299 71 N HN 0.658 nan 8.380 nan 0.000 0.501 72 E N 2.670 122.305 120.200 -0.940 0.000 2.035 72 E HA 0.262 4.612 4.350 0.000 0.000 0.271 72 E C -1.644 174.625 176.600 -0.552 0.000 0.953 72 E CA -1.748 53.983 56.400 -1.115 0.000 0.777 72 E CB 1.134 29.807 29.700 -1.712 0.000 1.104 72 E HN 0.027 nan 8.360 nan 0.000 0.408 73 P HA -0.017 nan 4.420 nan 0.000 0.245 73 P C 0.458 177.703 177.300 -0.093 0.000 1.206 73 P CA 0.376 63.388 63.100 -0.147 0.000 0.781 73 P CB 0.438 32.095 31.700 -0.072 0.000 0.994 74 S N -1.909 113.724 115.700 -0.112 0.000 2.575 74 S HA 0.104 4.574 4.470 0.000 0.000 0.215 74 S C 0.706 175.396 174.600 0.149 0.000 0.966 74 S CA -0.558 57.648 58.200 0.010 0.000 0.911 74 S CB -0.724 62.499 63.200 0.039 0.000 0.780 74 S HN -0.202 nan 8.310 nan 0.000 0.514 75 F N 3.023 122.947 119.950 -0.045 0.000 2.485 75 F HA 0.503 5.030 4.527 0.000 0.000 0.327 75 F C 0.764 176.526 175.800 -0.063 0.000 1.203 75 F CA -1.626 56.338 58.000 -0.059 0.000 1.295 75 F CB 0.394 39.367 39.000 -0.045 0.000 1.191 75 F HN 0.081 nan 8.300 nan 0.000 0.588 76 K N 1.255 121.680 120.400 0.043 0.000 2.339 76 K HA 0.202 4.522 4.320 0.000 0.000 0.286 76 K C -0.477 176.182 176.600 0.099 0.000 1.050 76 K CA -0.218 56.065 56.287 -0.006 0.000 0.956 76 K CB 0.166 32.562 32.500 -0.173 0.000 0.990 76 K HN 0.680 nan 8.250 nan 0.000 0.475 77 T N 0.799 115.400 114.554 0.079 0.000 2.889 77 T HA 0.567 4.917 4.350 0.000 0.000 0.291 77 T C -0.279 174.444 174.700 0.038 0.000 0.995 77 T CA -0.887 61.246 62.100 0.055 0.000 1.092 77 T CB 1.120 69.994 68.868 0.009 0.000 0.954 77 T HN 0.213 nan 8.240 nan 0.000 0.506 78 V N 2.562 122.457 119.914 -0.032 0.000 2.709 78 V HA 0.585 4.705 4.120 0.000 0.000 0.308 78 V C -0.317 175.672 176.094 -0.175 0.000 1.062 78 V CA -1.023 61.219 62.300 -0.096 0.000 0.901 78 V CB 2.181 33.868 31.823 -0.227 0.000 1.003 78 V HN 1.028 nan 8.190 nan 0.000 0.425 79 K N 4.707 125.023 120.400 -0.141 0.000 2.358 79 K HA 0.671 4.991 4.320 0.000 0.000 0.260 79 K C -1.447 175.037 176.600 -0.193 0.000 0.956 79 K CA -0.557 55.621 56.287 -0.181 0.000 0.834 79 K CB 1.301 33.721 32.500 -0.133 0.000 1.102 79 K HN 0.662 nan 8.250 nan 0.000 0.431 80 I N 4.004 124.392 120.570 -0.304 0.000 2.359 80 I HA 0.159 4.329 4.170 0.000 0.000 0.284 80 I C -0.504 175.404 176.117 -0.349 0.000 1.018 80 I CA -0.581 60.484 61.300 -0.392 0.000 1.173 80 I CB 1.930 39.553 38.000 -0.629 0.000 1.326 80 I HN 0.515 nan 8.210 nan 0.000 0.462 81 T N 7.317 121.733 114.554 -0.231 0.000 2.770 81 T HA 0.485 4.835 4.350 0.000 0.000 0.297 81 T C 0.095 174.733 174.700 -0.104 0.000 0.997 81 T CA -0.460 61.548 62.100 -0.152 0.000 0.949 81 T CB 0.527 69.346 68.868 -0.082 0.000 0.941 81 T HN 0.269 nan 8.240 nan 0.000 0.457 82 L N 2.615 123.785 121.223 -0.087 0.000 2.375 82 L HA 0.335 4.675 4.340 0.000 0.000 0.271 82 L C 0.878 177.806 176.870 0.096 0.000 1.107 82 L CA -0.791 54.057 54.840 0.014 0.000 0.806 82 L CB 0.565 42.653 42.059 0.049 0.000 1.146 82 L HN 0.534 nan 8.230 nan 0.000 0.447 83 D N 2.391 122.855 120.400 0.107 0.000 2.671 83 D HA 0.021 4.662 4.640 0.000 0.000 0.228 83 D C -0.287 176.093 176.300 0.134 0.000 1.102 83 D CA -0.199 53.862 54.000 0.102 0.000 1.044 83 D CB -0.435 40.404 40.800 0.064 0.000 1.113 83 D HN 0.170 nan 8.370 nan 0.000 0.480 84 F N 2.722 122.703 119.950 0.052 0.000 2.529 84 F HA 0.254 4.781 4.527 0.000 0.000 0.365 84 F C -1.078 174.766 175.800 0.074 0.000 1.102 84 F CA -1.566 56.482 58.000 0.080 0.000 1.271 84 F CB 1.025 40.064 39.000 0.066 0.000 1.120 84 F HN 0.201 nan 8.300 nan 0.000 0.579 85 P HA 0.066 nan 4.420 nan 0.000 0.261 85 P C 0.211 177.343 177.300 -0.280 0.000 1.268 85 P CA 0.385 62.786 63.100 -1.166 0.000 0.833 85 P CB 0.256 31.190 31.700 -1.278 0.000 1.231 86 N N 0.891 119.527 118.700 -0.106 0.000 2.244 86 N HA -0.097 4.643 4.740 0.000 0.000 0.183 86 N C 0.794 176.337 175.510 0.055 0.000 1.016 86 N CA 0.855 53.920 53.050 0.026 0.000 0.866 86 N CB 0.012 38.498 38.487 -0.001 0.000 0.980 86 N HN 0.496 nan 8.380 nan 0.000 0.430 87 E N -0.112 120.110 120.200 0.037 0.000 2.175 87 E HA 0.359 4.709 4.350 0.000 0.000 0.278 87 E C -1.205 175.453 176.600 0.097 0.000 0.969 87 E CA -0.602 55.763 56.400 -0.059 0.000 0.796 87 E CB 0.654 30.363 29.700 0.014 0.000 1.104 87 E HN 0.030 nan 8.360 nan 0.000 0.395 88 F N 1.439 121.454 119.950 0.108 0.000 2.668 88 F HA 0.424 4.951 4.527 0.000 0.000 0.309 88 F C -1.552 174.330 175.800 0.136 0.000 1.117 88 F CA -1.414 56.669 58.000 0.138 0.000 0.951 88 F CB 0.547 39.618 39.000 0.119 0.000 1.323 88 F HN 0.223 nan 8.300 nan 0.000 0.451 89 L N 2.388 123.828 121.223 0.361 0.000 2.455 89 L HA 0.335 4.675 4.340 0.000 0.000 0.272 89 L C 1.078 178.114 176.870 0.276 0.000 1.174 89 L CA -0.402 54.599 54.840 0.268 0.000 0.869 89 L CB 1.161 43.380 42.059 0.267 0.000 1.130 89 L HN 0.848 nan 8.230 nan 0.000 0.474 90 V N -1.220 118.792 119.914 0.163 0.000 3.556 90 V HA 0.347 4.467 4.120 0.000 0.000 0.287 90 V C 0.359 176.494 176.094 0.068 0.000 1.422 90 V CA 0.081 62.466 62.300 0.142 0.000 1.038 90 V CB 0.716 32.597 31.823 0.097 0.000 0.850 90 V HN 0.690 nan 8.190 nan 0.000 0.437 91 S N -0.712 115.016 115.700 0.048 0.000 2.556 91 S HA 0.708 5.178 4.470 0.000 0.000 0.280 91 S C -1.635 172.937 174.600 -0.047 0.000 1.141 91 S CA -0.192 57.996 58.200 -0.020 0.000 0.883 91 S CB 2.042 65.222 63.200 -0.033 0.000 1.103 91 S HN 0.459 nan 8.310 nan 0.000 0.453 92 V N 3.850 123.673 119.914 -0.152 0.000 2.623 92 V HA 0.830 4.951 4.120 0.000 0.000 0.304 92 V C -0.196 175.711 176.094 -0.313 0.000 1.054 92 V CA -0.354 61.808 62.300 -0.230 0.000 0.882 92 V CB 1.605 33.269 31.823 -0.265 0.000 1.002 92 V HN 1.065 nan 8.190 nan 0.000 0.424 93 S N 2.715 118.137 115.700 -0.464 0.000 2.697 93 S HA 1.055 5.525 4.470 0.000 0.000 0.289 93 S C -0.224 173.793 174.600 -0.973 0.000 1.149 93 S CA -0.156 57.595 58.200 -0.750 0.000 0.850 93 S CB 2.502 65.388 63.200 -0.524 0.000 1.151 93 S HN 1.585 nan 8.310 nan 0.000 0.491 94 G N -0.700 107.247 108.800 -1.422 0.000 2.348 94 G HA2 0.503 4.463 3.960 0.000 0.000 0.296 94 G HA3 0.503 4.463 3.960 0.000 0.000 0.296 94 G C -2.569 171.933 174.900 -0.664 0.000 1.258 94 G CA -0.675 43.902 45.100 -0.872 0.000 0.868 94 G HN 0.669 nan 8.290 nan 0.000 0.488 95 Y N 0.089 120.336 120.300 -0.088 0.000 2.492 95 Y HA 0.635 5.185 4.550 0.000 0.000 0.346 95 Y C 0.252 176.320 175.900 0.280 0.000 0.997 95 Y CA -0.260 57.911 58.100 0.118 0.000 1.025 95 Y CB 2.902 41.387 38.460 0.041 0.000 1.263 95 Y HN 0.727 nan 8.280 nan 0.000 0.454 96 T N -0.135 114.665 114.554 0.410 0.000 2.841 96 T HA 0.950 5.300 4.350 0.000 0.000 0.283 96 T C -0.216 174.619 174.700 0.224 0.000 1.000 96 T CA -0.604 61.664 62.100 0.281 0.000 0.977 96 T CB 1.790 70.774 68.868 0.193 0.000 0.979 96 T HN 1.049 nan 8.240 nan 0.000 0.446 97 G N 0.871 109.776 108.800 0.175 0.000 2.451 97 G HA2 0.496 4.456 3.960 0.000 0.000 0.292 97 G HA3 0.496 4.456 3.960 0.000 0.000 0.292 97 G C -1.366 173.603 174.900 0.116 0.000 1.427 97 G CA -0.736 44.448 45.100 0.140 0.000 0.792 97 G HN 0.845 nan 8.290 nan 0.000 0.498 98 V N 0.284 120.254 119.914 0.094 0.000 2.715 98 V HA 0.433 4.553 4.120 0.000 0.000 0.299 98 V C -0.015 176.133 176.094 0.089 0.000 1.054 98 V CA -0.233 62.116 62.300 0.082 0.000 1.077 98 V CB 1.354 33.215 31.823 0.063 0.000 0.972 98 V HN 0.666 nan 8.190 nan 0.000 0.484 99 L N 5.183 126.464 121.223 0.096 0.000 2.324 99 L HA 0.609 4.949 4.340 0.000 0.000 0.274 99 L C 1.047 177.965 176.870 0.081 0.000 1.012 99 L CA 0.295 55.198 54.840 0.106 0.000 0.859 99 L CB 0.752 42.902 42.059 0.151 0.000 1.224 99 L HN 0.714 nan 8.230 nan 0.000 0.429 100 A N 5.738 128.596 122.820 0.064 0.000 1.915 100 A HA -0.236 4.084 4.320 0.000 0.000 0.220 100 A C 2.044 179.647 177.584 0.032 0.000 1.198 100 A CA 2.212 54.275 52.037 0.043 0.000 0.647 100 A CB -0.582 18.441 19.000 0.037 0.000 0.825 100 A HN 0.882 nan 8.150 nan 0.000 0.456 101 R N -0.948 119.575 120.500 0.038 0.000 2.341 101 R HA 0.001 4.341 4.340 0.000 0.000 0.213 101 R C 1.104 177.385 176.300 -0.032 0.000 1.082 101 R CA 1.221 57.327 56.100 0.009 0.000 1.017 101 R CB -0.467 29.848 30.300 0.026 0.000 0.860 101 R HN 0.368 nan 8.270 nan 0.000 0.473 102 L N 0.791 122.011 121.223 -0.004 0.000 2.341 102 L HA 0.226 4.566 4.340 0.000 0.000 0.214 102 L C 1.125 177.975 176.870 -0.033 0.000 1.115 102 L CA 1.163 55.983 54.840 -0.033 0.000 0.820 102 L CB -0.368 41.716 42.059 0.042 0.000 0.944 102 L HN 0.434 nan 8.230 nan 0.000 0.452 103 A N -0.643 122.170 122.820 -0.011 0.000 2.791 103 A HA -0.262 4.058 4.320 0.000 0.000 0.292 103 A C 1.472 179.055 177.584 -0.001 0.000 1.487 103 A CA 1.167 53.199 52.037 -0.009 0.000 0.760 103 A CB -2.335 16.650 19.000 -0.025 0.000 1.031 103 A HN 0.494 nan 8.150 nan 0.000 0.503 104 T N -5.016 109.546 114.554 0.013 0.000 2.987 104 T HA 0.480 4.830 4.350 0.000 0.000 0.248 104 T C 2.392 177.105 174.700 0.023 0.000 0.997 104 T CA 1.496 63.607 62.100 0.019 0.000 1.013 104 T CB 0.213 69.099 68.868 0.031 0.000 1.077 104 T HN 2.354 nan 8.240 nan 0.000 0.483 105 G N 1.895 110.712 108.800 0.028 0.000 2.155 105 G HA2 -0.244 3.716 3.960 0.000 0.000 0.257 105 G HA3 -0.244 3.716 3.960 0.000 0.000 0.257 105 G C -0.130 174.789 174.900 0.033 0.000 0.983 105 G CA 0.494 45.612 45.100 0.029 0.000 0.676 105 G HN 0.725 nan 8.290 nan 0.000 0.528 106 K N 0.491 120.914 120.400 0.038 0.000 2.203 106 K HA 0.448 4.768 4.320 0.000 0.000 0.251 106 K C -0.673 175.959 176.600 0.054 0.000 0.944 106 K CA -1.100 55.210 56.287 0.039 0.000 0.829 106 K CB 1.232 33.751 32.500 0.032 0.000 1.125 106 K HN 0.046 nan 8.250 nan 0.000 0.430 107 D N 1.747 122.179 120.400 0.052 0.000 2.423 107 D HA 0.129 4.769 4.640 0.000 0.000 0.238 107 D C 0.024 176.371 176.300 0.080 0.000 1.142 107 D CA 0.054 54.096 54.000 0.071 0.000 0.884 107 D CB 0.941 41.780 40.800 0.064 0.000 1.199 107 D HN 0.275 nan 8.370 nan 0.000 0.438 108 V N -1.728 118.252 119.914 0.110 0.000 3.167 108 V HA 0.479 4.599 4.120 0.000 0.000 0.310 108 V C -0.426 175.762 176.094 0.156 0.000 1.207 108 V CA -1.142 61.235 62.300 0.128 0.000 1.059 108 V CB 1.826 33.743 31.823 0.158 0.000 1.079 108 V HN 0.244 nan 8.190 nan 0.000 0.446 109 I N 3.045 123.718 120.570 0.172 0.000 2.347 109 I HA 0.405 4.575 4.170 0.000 0.000 0.294 109 I C 1.330 177.581 176.117 0.223 0.000 1.090 109 I CA 0.070 61.500 61.300 0.216 0.000 1.314 109 I CB 0.788 38.910 38.000 0.204 0.000 1.423 109 I HN 0.734 nan 8.210 nan 0.000 0.503 110 R N 3.002 123.640 120.500 0.231 0.000 2.100 110 R HA 0.097 4.437 4.340 0.000 0.000 0.220 110 R C 0.727 177.122 176.300 0.158 0.000 1.091 110 R CA 0.435 56.645 56.100 0.182 0.000 0.986 110 R CB 0.047 30.443 30.300 0.160 0.000 0.888 110 R HN 0.589 nan 8.270 nan 0.000 0.444 111 S N -0.607 115.214 115.700 0.201 0.000 2.579 111 S HA 0.623 5.093 4.470 0.000 0.000 0.272 111 S C -1.925 172.745 174.600 0.117 0.000 1.141 111 S CA -0.687 57.605 58.200 0.152 0.000 0.843 111 S CB 1.080 64.346 63.200 0.110 0.000 1.122 111 S HN -0.040 nan 8.310 nan 0.000 0.468 112 L N 2.106 123.373 121.223 0.073 0.000 2.445 112 L HA 0.741 5.081 4.340 0.000 0.000 0.262 112 L C -0.723 176.071 176.870 -0.128 0.000 0.974 112 L CA 0.057 54.847 54.840 -0.082 0.000 0.822 112 L CB 2.213 44.272 42.059 0.000 0.000 1.339 112 L HN 0.820 nan 8.230 nan 0.000 0.409 113 T N 3.042 117.369 114.554 -0.377 0.000 2.921 113 T HA 0.634 4.984 4.350 0.000 0.000 0.297 113 T C -1.185 173.279 174.700 -0.394 0.000 1.013 113 T CA -0.189 61.756 62.100 -0.259 0.000 0.990 113 T CB 0.762 69.505 68.868 -0.207 0.000 1.023 113 T HN 0.121 nan 8.240 nan 0.000 0.447 114 F N 2.569 122.620 119.950 0.168 0.000 2.449 114 F HA 0.535 5.062 4.527 0.000 0.000 0.342 114 F C 0.427 176.350 175.800 0.205 0.000 1.127 114 F CA -0.932 57.190 58.000 0.204 0.000 0.975 114 F CB 1.567 40.734 39.000 0.277 0.000 1.146 114 F HN 0.206 nan 8.300 nan 0.000 0.444 115 K N 3.029 123.579 120.400 0.249 0.000 2.358 115 K HA 0.525 4.845 4.320 0.000 0.000 0.260 115 K C -0.291 176.399 176.600 0.152 0.000 0.956 115 K CA -0.382 55.994 56.287 0.148 0.000 0.834 115 K CB 1.257 33.776 32.500 0.032 0.000 1.102 115 K HN 0.793 nan 8.250 nan 0.000 0.431 116 T N -0.262 114.373 114.554 0.135 0.000 2.889 116 T HA 0.183 4.533 4.350 0.000 0.000 0.278 116 T C 1.116 175.760 174.700 -0.093 0.000 0.995 116 T CA -0.704 61.423 62.100 0.046 0.000 0.966 116 T CB 0.762 69.691 68.868 0.103 0.000 1.237 116 T HN 0.657 nan 8.240 nan 0.000 0.591 117 N N 0.162 118.690 118.700 -0.286 0.000 2.521 117 N HA -0.030 4.710 4.740 0.000 0.000 0.188 117 N C 0.891 176.287 175.510 -0.191 0.000 1.146 117 N CA 0.265 53.139 53.050 -0.293 0.000 0.893 117 N CB -0.090 38.056 38.487 -0.567 0.000 0.975 117 N HN 0.414 nan 8.380 nan 0.000 0.451 118 K N 0.287 120.600 120.400 -0.146 0.000 2.306 118 K HA 0.158 4.478 4.320 0.000 0.000 0.200 118 K C 0.676 177.215 176.600 -0.103 0.000 1.083 118 K CA 0.764 56.992 56.287 -0.098 0.000 0.959 118 K CB 0.785 33.250 32.500 -0.059 0.000 0.994 118 K HN 0.543 nan 8.250 nan 0.000 0.492 119 K N -0.922 119.402 120.400 -0.127 0.000 2.580 119 K HA 0.355 4.675 4.320 0.000 0.000 0.288 119 K C -1.207 175.224 176.600 -0.282 0.000 1.041 119 K CA -0.769 55.380 56.287 -0.230 0.000 0.855 119 K CB 1.004 33.300 32.500 -0.340 0.000 1.543 119 K HN -0.266 nan 8.250 nan 0.000 0.388 120 T N 1.210 115.557 114.554 -0.344 0.000 2.797 120 T HA 0.462 4.812 4.350 0.000 0.000 0.279 120 T C -1.562 172.915 174.700 -0.372 0.000 0.991 120 T CA -0.419 61.538 62.100 -0.238 0.000 0.979 120 T CB 0.259 69.044 68.868 -0.138 0.000 0.943 120 T HN 0.360 nan 8.240 nan 0.000 0.444 121 Y N 1.648 121.994 120.300 0.077 0.000 2.334 121 Y HA 0.624 5.174 4.550 0.000 0.000 0.336 121 Y C 0.944 176.799 175.900 -0.075 0.000 0.960 121 Y CA -0.142 58.027 58.100 0.115 0.000 1.164 121 Y CB 1.604 40.257 38.460 0.321 0.000 1.155 121 Y HN 1.090 nan 8.280 nan 0.000 0.478 122 G N 3.397 111.914 108.800 -0.471 0.000 2.409 122 G HA2 -0.070 3.890 3.960 0.000 0.000 0.421 122 G HA3 -0.070 3.890 3.960 0.000 0.000 0.421 122 G C -3.031 171.589 174.900 -0.465 0.000 1.259 122 G CA -1.400 43.096 45.100 -1.007 0.000 1.011 122 G HN 0.494 nan 8.290 nan 0.000 0.497 123 P HA 0.475 nan 4.420 nan 0.000 0.271 123 P C -1.237 175.808 177.300 -0.426 0.000 1.216 123 P CA 0.191 63.093 63.100 -0.331 0.000 0.776 123 P CB 0.407 32.015 31.700 -0.152 0.000 0.881 124 Y N 0.805 121.060 120.300 -0.075 0.000 2.419 124 Y HA 0.524 5.074 4.550 0.000 0.000 0.328 124 Y C 1.577 177.486 175.900 0.015 0.000 1.162 124 Y CA 0.835 58.818 58.100 -0.194 0.000 1.174 124 Y CB 1.230 39.471 38.460 -0.364 0.000 1.228 124 Y HN 0.904 nan 8.280 nan 0.000 0.473 125 G N 1.810 110.849 108.800 0.398 0.000 2.553 125 G HA2 -0.230 3.730 3.960 0.000 0.000 0.242 125 G HA3 -0.230 3.730 3.960 0.000 0.000 0.242 125 G C -1.029 173.903 174.900 0.053 0.000 1.277 125 G CA -0.311 44.884 45.100 0.159 0.000 0.910 125 G HN 0.700 nan 8.290 nan 0.000 0.576 126 K N 1.257 121.655 120.400 -0.003 0.000 2.307 126 K HA 0.549 4.869 4.320 0.000 0.000 0.263 126 K C -0.048 176.452 176.600 -0.167 0.000 0.973 126 K CA -0.187 56.060 56.287 -0.067 0.000 0.846 126 K CB 0.980 33.452 32.500 -0.046 0.000 1.100 126 K HN 0.459 nan 8.250 nan 0.000 0.438 127 E N 3.713 123.724 120.200 -0.314 0.000 1.802 127 E HA 0.033 4.383 4.350 0.000 0.000 0.265 127 E C -0.798 175.237 176.600 -0.941 0.000 1.168 127 E CA 0.025 55.929 56.400 -0.826 0.000 1.033 127 E CB 0.337 29.624 29.700 -0.688 0.000 1.095 127 E HN 0.474 nan 8.360 nan 0.000 0.436 128 E N 1.441 121.248 120.200 -0.655 0.000 2.308 128 E HA 0.499 4.849 4.350 0.000 0.000 0.275 128 E C -0.041 176.576 176.600 0.028 0.000 0.890 128 E CA -0.321 55.916 56.400 -0.272 0.000 0.754 128 E CB 1.445 31.075 29.700 -0.117 0.000 1.207 128 E HN 0.421 nan 8.360 nan 0.000 0.426 129 G N 1.760 110.660 108.800 0.167 0.000 2.408 129 G HA2 -0.157 3.803 3.960 0.000 0.000 0.204 129 G HA3 -0.157 3.803 3.960 0.000 0.000 0.204 129 G C -0.827 174.282 174.900 0.348 0.000 1.186 129 G CA -0.314 44.935 45.100 0.250 0.000 1.139 129 G HN 0.535 nan 8.290 nan 0.000 0.563 130 T N 4.624 119.343 114.554 0.274 0.000 2.749 130 T HA 0.642 4.992 4.350 0.000 0.000 0.287 130 T C -2.163 172.528 174.700 -0.015 0.000 0.970 130 T CA -0.452 61.736 62.100 0.146 0.000 0.980 130 T CB 2.046 70.988 68.868 0.123 0.000 0.924 130 T HN 0.577 nan 8.240 nan 0.000 0.456 131 P HA 0.450 nan 4.420 nan 0.000 0.274 131 P C -1.007 176.159 177.300 -0.223 0.000 1.237 131 P CA -0.492 62.155 63.100 -0.755 0.000 0.793 131 P CB 0.615 31.768 31.700 -0.912 0.000 0.977 132 F N -1.757 117.958 119.950 -0.392 0.000 2.631 132 F HA 0.729 5.256 4.527 0.000 0.000 0.308 132 F C -1.401 174.151 175.800 -0.413 0.000 1.097 132 F CA -0.964 56.830 58.000 -0.343 0.000 0.952 132 F CB 1.518 40.265 39.000 -0.421 0.000 1.307 132 F HN 0.465 nan 8.300 nan 0.000 0.450 133 S N 3.424 118.965 115.700 -0.265 0.000 2.537 133 S HA 0.658 5.128 4.470 0.000 0.000 0.271 133 S C -2.196 172.302 174.600 -0.170 0.000 1.148 133 S CA -0.785 57.227 58.200 -0.312 0.000 0.868 133 S CB 1.967 65.022 63.200 -0.242 0.000 1.115 133 S HN 1.267 nan 8.310 nan 0.000 0.461 134 L N 2.880 124.006 121.223 -0.161 0.000 2.470 134 L HA 0.526 4.866 4.340 0.000 0.000 0.253 134 L C -2.799 174.053 176.870 -0.029 0.000 1.163 134 L CA -1.632 53.188 54.840 -0.034 0.000 0.932 134 L CB 1.322 43.396 42.059 0.025 0.000 1.213 134 L HN 0.585 nan 8.230 nan 0.000 0.485 135 P HA 0.321 nan 4.420 nan 0.000 0.280 135 P C -0.627 176.693 177.300 0.033 0.000 1.244 135 P CA -0.231 62.870 63.100 0.001 0.000 0.784 135 P CB 1.718 33.417 31.700 -0.000 0.000 0.913 136 I N 2.734 123.329 120.570 0.041 0.000 2.362 136 I HA 0.221 4.391 4.170 0.000 0.000 0.289 136 I C 1.277 177.435 176.117 0.069 0.000 0.994 136 I CA -0.367 60.969 61.300 0.060 0.000 1.158 136 I CB 1.905 39.946 38.000 0.068 0.000 1.315 136 I HN 0.325 nan 8.210 nan 0.000 0.451 137 E N 3.252 123.488 120.200 0.060 0.000 2.201 137 E HA 0.058 4.408 4.350 0.000 0.000 0.193 137 E C 0.037 176.670 176.600 0.055 0.000 0.957 137 E CA 0.416 56.850 56.400 0.057 0.000 0.858 137 E CB 0.398 30.125 29.700 0.044 0.000 0.816 137 E HN 0.491 nan 8.360 nan 0.000 0.475 138 N N -0.539 118.188 118.700 0.045 0.000 2.369 138 N HA 0.423 5.163 4.740 0.000 0.000 0.287 138 N C -0.913 174.609 175.510 0.020 0.000 1.067 138 N CA 0.524 53.590 53.050 0.026 0.000 0.888 138 N CB 1.978 40.477 38.487 0.020 0.000 1.616 138 N HN 0.184 nan 8.380 nan 0.000 0.482 139 G N 0.733 109.529 108.800 -0.006 0.000 2.408 139 G HA2 0.102 4.062 3.960 0.000 0.000 0.682 139 G HA3 0.102 4.062 3.960 0.000 0.000 0.682 139 G C -2.022 172.870 174.900 -0.013 0.000 1.303 139 G CA -0.728 44.369 45.100 -0.006 0.000 0.966 139 G HN 0.573 nan 8.290 nan 0.000 0.560 140 L N -0.530 120.696 121.223 0.004 0.000 2.393 140 L HA 0.623 4.963 4.340 0.000 0.000 0.260 140 L C 0.211 177.118 176.870 0.062 0.000 1.002 140 L CA -1.053 53.803 54.840 0.026 0.000 0.818 140 L CB 2.350 44.410 42.059 0.002 0.000 1.369 140 L HN 0.587 nan 8.230 nan 0.000 0.412 141 I N 2.427 123.037 120.570 0.067 0.000 2.396 141 I HA 0.062 4.232 4.170 0.000 0.000 0.289 141 I C 0.854 177.030 176.117 0.098 0.000 1.056 141 I CA -0.122 61.197 61.300 0.031 0.000 1.365 141 I CB 1.220 39.152 38.000 -0.113 0.000 1.407 141 I HN 0.440 nan 8.210 nan 0.000 0.509 142 V N 2.678 122.670 119.914 0.130 0.000 3.276 142 V HA 0.652 4.772 4.120 0.000 0.000 0.319 142 V C 0.443 176.673 176.094 0.227 0.000 1.427 142 V CA -0.007 62.404 62.300 0.184 0.000 1.102 142 V CB -0.090 31.801 31.823 0.113 0.000 1.020 142 V HN 0.829 nan 8.190 nan 0.000 0.456 143 G N -0.388 108.558 108.800 0.244 0.000 2.442 143 G HA2 0.554 4.514 3.960 0.000 0.000 0.296 143 G HA3 0.554 4.514 3.960 0.000 0.000 0.296 143 G C -1.752 173.402 174.900 0.422 0.000 1.564 143 G CA -0.609 44.726 45.100 0.391 0.000 0.828 143 G HN 0.060 nan 8.290 nan 0.000 0.571 144 F N 0.754 121.225 119.950 0.868 0.000 2.538 144 F HA 0.804 5.331 4.527 -0.000 0.000 0.325 144 F C 0.645 176.798 175.800 0.589 0.000 1.066 144 F CA -0.556 57.917 58.000 0.787 0.000 0.946 144 F CB 2.803 42.436 39.000 1.054 0.000 1.199 144 F HN 0.658 nan 8.300 nan 0.000 0.473 145 K N 0.602 121.138 120.400 0.226 0.000 2.522 145 K HA 0.955 5.275 4.320 0.000 0.000 0.275 145 K C -0.874 175.054 176.600 -1.120 0.000 1.006 145 K CA -1.024 55.011 56.287 -0.420 0.000 0.890 145 K CB 2.443 34.805 32.500 -0.229 0.000 1.475 145 K HN 0.856 nan 8.250 nan 0.000 0.441 146 G N 0.324 108.145 108.800 -1.632 0.000 2.399 146 G HA2 0.306 4.266 3.960 0.000 0.000 0.256 146 G HA3 0.306 4.266 3.960 0.000 0.000 0.256 146 G C -1.781 172.414 174.900 -1.174 0.000 1.236 146 G CA -1.031 43.306 45.100 -1.271 0.000 0.914 146 G HN 0.510 nan 8.290 nan 0.000 0.482 147 R N -0.564 119.608 120.500 -0.547 0.000 2.621 147 R HA 0.748 5.088 4.340 0.000 0.000 0.284 147 R C -1.375 175.078 176.300 0.255 0.000 0.998 147 R CA -0.646 55.381 56.100 -0.122 0.000 0.895 147 R CB 2.295 32.546 30.300 -0.082 0.000 1.195 147 R HN 0.503 nan 8.270 nan 0.000 0.450 148 S N -0.159 115.783 115.700 0.403 0.000 2.546 148 S HA 0.738 5.209 4.470 0.000 0.000 0.274 148 S C -0.349 174.392 174.600 0.235 0.000 1.121 148 S CA -0.581 57.829 58.200 0.350 0.000 0.887 148 S CB 2.215 65.646 63.200 0.385 0.000 1.094 148 S HN 0.832 nan 8.310 nan 0.000 0.474 149 G N 0.614 109.531 108.800 0.195 0.000 3.009 149 G HA2 0.321 4.281 3.960 0.000 0.000 0.193 149 G HA3 0.321 4.281 3.960 0.000 0.000 0.193 149 G C 0.339 175.356 174.900 0.195 0.000 1.636 149 G CA -0.175 45.033 45.100 0.180 0.000 0.832 149 G HN 0.530 nan 8.290 nan 0.000 0.795 150 F N 1.446 121.429 119.950 0.055 0.000 2.206 150 F HA 0.280 4.807 4.527 -0.000 0.000 0.298 150 F C 1.071 176.887 175.800 0.027 0.000 1.090 150 F CA 1.138 59.149 58.000 0.019 0.000 1.323 150 F CB 0.137 39.139 39.000 0.004 0.000 1.028 150 F HN 0.216 nan 8.300 nan 0.000 0.492 151 V N -3.005 116.973 119.914 0.107 0.000 3.084 151 V HA 0.529 4.649 4.120 0.000 0.000 0.311 151 V C -0.376 175.825 176.094 0.178 0.000 1.311 151 V CA -1.256 61.093 62.300 0.081 0.000 1.062 151 V CB 1.032 32.967 31.823 0.186 0.000 1.113 151 V HN -0.320 nan 8.190 nan 0.000 0.468 152 V N 1.448 121.491 119.914 0.216 0.000 2.439 152 V HA 0.183 4.303 4.120 0.000 0.000 0.271 152 V C 0.602 176.809 176.094 0.188 0.000 1.040 152 V CA 0.637 63.079 62.300 0.236 0.000 1.002 152 V CB -0.085 31.879 31.823 0.235 0.000 1.000 152 V HN 1.020 nan 8.190 nan 0.000 0.477 153 D N 3.120 123.617 120.400 0.162 0.000 2.183 153 D HA 0.352 4.992 4.640 0.000 0.000 0.205 153 D C 0.696 177.021 176.300 0.041 0.000 0.962 153 D CA 1.292 55.354 54.000 0.103 0.000 0.849 153 D CB 0.300 41.151 40.800 0.084 0.000 0.978 153 D HN 0.730 nan 8.370 nan 0.000 0.488 154 A N -0.290 122.527 122.820 -0.005 0.000 2.612 154 A HA 0.684 5.004 4.320 0.000 0.000 0.293 154 A C -1.780 175.701 177.584 -0.172 0.000 1.075 154 A CA -0.568 51.409 52.037 -0.101 0.000 0.680 154 A CB 1.166 20.070 19.000 -0.159 0.000 1.279 154 A HN 0.088 nan 8.150 nan 0.000 0.411 155 I N -0.117 120.322 120.570 -0.218 0.000 2.894 155 I HA 0.766 4.936 4.170 0.000 0.000 0.302 155 I C -0.045 175.831 176.117 -0.401 0.000 1.188 155 I CA -0.280 60.850 61.300 -0.284 0.000 1.014 155 I CB 2.394 40.307 38.000 -0.145 0.000 1.242 155 I HN 1.127 nan 8.210 nan 0.000 0.430 156 G N 4.375 112.839 108.800 -0.561 0.000 2.684 156 G HA2 0.710 4.670 3.960 0.000 0.000 0.290 156 G HA3 0.710 4.670 3.960 0.000 0.000 0.290 156 G C -2.041 172.410 174.900 -0.748 0.000 1.425 156 G CA -0.548 44.122 45.100 -0.716 0.000 0.822 156 G HN 0.426 nan 8.290 nan 0.000 0.482 157 F N -1.039 118.943 119.950 0.054 0.000 2.588 157 F HA 0.506 5.033 4.527 0.000 0.000 0.310 157 F C -0.216 175.507 175.800 -0.129 0.000 1.082 157 F CA -1.032 56.950 58.000 -0.030 0.000 0.929 157 F CB 2.224 41.239 39.000 0.026 0.000 1.254 157 F HN 0.356 nan 8.300 nan 0.000 0.455 158 H N 2.286 121.452 119.070 0.161 0.000 2.527 158 H HA 0.659 5.215 4.556 0.000 0.000 0.321 158 H C -0.671 174.709 175.328 0.087 0.000 1.087 158 H CA -0.298 55.802 56.048 0.088 0.000 1.337 158 H CB 1.082 30.874 29.762 0.049 0.000 1.440 158 H HN 0.387 nan 8.280 nan 0.000 0.490 159 L N 2.039 123.367 121.223 0.176 0.000 2.341 159 L HA 0.657 4.997 4.340 0.000 0.000 0.267 159 L C -0.352 176.570 176.870 0.086 0.000 1.009 159 L CA -0.621 54.291 54.840 0.120 0.000 0.819 159 L CB 1.979 44.102 42.059 0.108 0.000 1.323 159 L HN 0.598 nan 8.230 nan 0.000 0.425 160 S N 1.020 116.756 115.700 0.060 0.000 2.565 160 S HA 0.599 5.069 4.470 0.000 0.000 0.269 160 S C -0.639 173.971 174.600 0.017 0.000 1.153 160 S CA -0.759 57.462 58.200 0.035 0.000 0.835 160 S CB 1.941 65.158 63.200 0.029 0.000 1.122 160 S HN 0.361 nan 8.310 nan 0.000 0.462 161 L N 0.000 121.227 121.223 0.006 0.000 2.949 161 L HA 0.000 4.340 4.340 0.000 0.000 0.249 161 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 161 L CB 0.000 42.055 42.059 -0.006 0.000 0.961 161 L HN 0.000 nan 8.230 nan 0.000 0.502