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 1j4t_1_H DATA FIRST_RESID 2 DATA SEQUENCE SQTITVGSWG GPGGNGWDEG 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 0.000 174.533 174.600 -0.112 0.000 1.055 2 S CA 0.000 58.146 58.200 -0.091 0.000 1.107 2 S CB 0.000 63.145 63.200 -0.092 0.000 0.593 3 Q N 0.891 120.628 119.800 -0.105 0.000 2.333 3 Q HA 0.852 5.191 4.340 -0.000 0.000 0.266 3 Q C -0.647 175.274 176.000 -0.132 0.000 1.053 3 Q CA -0.907 54.822 55.803 -0.124 0.000 0.890 3 Q CB 1.919 30.599 28.738 -0.097 0.000 1.337 3 Q HN 0.776 nan 8.270 nan 0.000 0.474 4 T N -0.500 113.962 114.554 -0.153 0.000 2.883 4 T HA 0.443 4.793 4.350 -0.000 0.000 0.301 4 T C -0.841 173.807 174.700 -0.087 0.000 1.158 4 T CA -0.847 61.177 62.100 -0.126 0.000 1.007 4 T CB 1.179 69.941 68.868 -0.176 0.000 1.186 4 T HN 0.570 nan 8.240 nan 0.000 0.499 5 I N 3.948 124.494 120.570 -0.041 0.000 2.494 5 I HA 0.164 4.334 4.170 -0.000 0.000 0.289 5 I C 0.357 176.481 176.117 0.012 0.000 1.106 5 I CA 0.200 61.489 61.300 -0.019 0.000 1.369 5 I CB 0.828 38.826 38.000 -0.003 0.000 1.410 5 I HN 0.617 nan 8.210 nan 0.000 0.523 6 T N 6.282 120.842 114.554 0.011 0.000 2.795 6 T HA 0.441 4.791 4.350 -0.000 0.000 0.282 6 T C -0.176 174.514 174.700 -0.017 0.000 0.980 6 T CA -0.355 61.785 62.100 0.067 0.000 1.012 6 T CB 2.162 71.085 68.868 0.093 0.000 0.936 6 T HN 0.242 nan 8.240 nan 0.000 0.457 7 V N 2.390 122.279 119.914 -0.042 0.000 2.960 7 V HA 0.877 4.997 4.120 -0.000 0.000 0.315 7 V C 0.608 176.485 176.094 -0.363 0.000 1.087 7 V CA 0.594 62.821 62.300 -0.122 0.000 0.982 7 V CB 1.572 33.406 31.823 0.017 0.000 1.039 7 V HN 1.268 nan 8.190 nan 0.000 0.437 8 G N 3.548 111.942 108.800 -0.676 0.000 2.752 8 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.234 8 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.234 8 G C -0.248 174.029 174.900 -1.038 0.000 1.367 8 G CA -0.011 44.177 45.100 -1.519 0.000 0.879 8 G HN 1.511 nan 8.290 nan 0.000 0.563 9 S N -0.443 114.603 115.700 -1.090 0.000 2.333 9 S HA 0.341 4.811 4.470 -0.000 0.000 0.208 9 S C -1.025 173.170 174.600 -0.675 0.000 0.911 9 S CA -0.518 57.309 58.200 -0.622 0.000 1.075 9 S CB 0.343 63.280 63.200 -0.439 0.000 1.293 9 S HN 0.665 nan 8.310 nan 0.000 0.396 10 W N 2.296 123.345 121.300 -0.417 0.000 2.329 10 W HA 0.638 5.297 4.660 -0.000 0.000 0.312 10 W C 0.684 176.992 176.519 -0.350 0.000 1.054 10 W CA -0.293 56.739 57.345 -0.521 0.000 1.245 10 W CB 1.247 29.993 29.460 -1.190 0.000 1.255 10 W HN 0.979 nan 8.180 nan 0.000 0.436 11 G N 1.152 109.939 108.800 -0.022 0.000 2.346 11 G HA2 0.252 4.212 3.960 -0.000 0.000 0.294 11 G HA3 0.252 4.212 3.960 -0.000 0.000 0.294 11 G C -0.523 174.366 174.900 -0.019 0.000 1.294 11 G CA -0.514 44.587 45.100 0.002 0.000 0.962 11 G HN 0.629 nan 8.290 nan 0.000 0.508 12 G N -0.887 107.911 108.800 -0.003 0.000 2.543 12 G HA2 0.694 4.654 3.960 -0.000 0.000 0.290 12 G HA3 0.694 4.654 3.960 -0.000 0.000 0.290 12 G C -1.440 173.438 174.900 -0.036 0.000 1.310 12 G CA -0.288 44.809 45.100 -0.006 0.000 1.025 12 G HN 0.664 nan 8.290 nan 0.000 0.502 13 P HA 0.212 nan 4.420 nan 0.000 0.278 13 P C 0.775 178.063 177.300 -0.019 0.000 1.502 13 P CA -0.007 63.070 63.100 -0.039 0.000 1.114 13 P CB 0.905 32.582 31.700 -0.037 0.000 1.541 14 G N 0.059 108.859 108.800 -0.001 0.000 2.531 14 G HA2 0.500 4.460 3.960 -0.000 0.000 0.253 14 G HA3 0.500 4.460 3.960 -0.000 0.000 0.253 14 G C 0.409 175.320 174.900 0.019 0.000 1.439 14 G CA 0.177 45.286 45.100 0.015 0.000 1.056 14 G HN 0.396 nan 8.290 nan 0.000 0.555 15 G N -0.660 108.164 108.800 0.039 0.000 2.692 15 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.248 15 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.248 15 G C -0.470 174.465 174.900 0.058 0.000 1.340 15 G CA 0.198 45.331 45.100 0.056 0.000 0.896 15 G HN 1.005 nan 8.290 nan 0.000 0.570 16 N N 0.221 118.977 118.700 0.093 0.000 2.342 16 N HA 0.598 5.338 4.740 -0.000 0.000 0.293 16 N C 0.481 176.069 175.510 0.130 0.000 1.026 16 N CA 0.335 53.449 53.050 0.107 0.000 0.857 16 N CB 1.777 40.343 38.487 0.133 0.000 1.256 16 N HN 0.998 nan 8.380 nan 0.000 0.484 17 G N 0.312 109.162 108.800 0.082 0.000 2.467 17 G HA2 0.447 4.407 3.960 -0.000 0.000 0.257 17 G HA3 0.447 4.407 3.960 -0.000 0.000 0.257 17 G C -0.993 174.006 174.900 0.164 0.000 1.227 17 G CA -0.399 44.720 45.100 0.030 0.000 0.835 17 G HN 0.652 nan 8.290 nan 0.000 0.556 18 W N 0.925 122.215 121.300 -0.016 0.000 3.075 18 W HA 0.723 5.383 4.660 -0.000 0.000 0.334 18 W C -2.089 174.456 176.519 0.043 0.000 1.243 18 W CA -1.646 55.714 57.345 0.025 0.000 1.170 18 W CB 1.742 31.189 29.460 -0.020 0.000 1.452 18 W HN 0.474 nan 8.180 nan 0.000 0.572 19 D N 0.957 121.707 120.400 0.583 0.000 2.613 19 D HA 0.158 4.798 4.640 -0.000 0.000 0.230 19 D C 0.052 176.690 176.300 0.564 0.000 1.365 19 D CA -0.255 54.015 54.000 0.451 0.000 0.976 19 D CB 1.554 42.508 40.800 0.258 0.000 1.415 19 D HN 0.651 nan 8.370 nan 0.000 0.589 20 E N 1.530 122.132 120.200 0.669 0.000 2.285 20 E HA 0.288 4.638 4.350 -0.000 0.000 0.194 20 E C 1.149 178.017 176.600 0.446 0.000 0.997 20 E CA 0.492 57.237 56.400 0.575 0.000 0.845 20 E CB 0.285 30.401 29.700 0.693 0.000 0.782 20 E HN 0.697 nan 8.360 nan 0.000 0.491 21 G N 0.799 109.832 108.800 0.388 0.000 2.566 21 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.599 21 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.599 21 G C -0.487 174.385 174.900 -0.046 0.000 1.292 21 G CA -0.468 44.690 45.100 0.096 0.000 0.922 21 G HN 0.092 nan 8.290 nan 0.000 0.514 22 S N -0.062 115.395 115.700 -0.405 0.000 2.537 22 S HA 0.798 5.267 4.470 -0.000 0.000 0.275 22 S C -0.631 173.424 174.600 -0.908 0.000 1.272 22 S CA -0.066 57.879 58.200 -0.424 0.000 1.050 22 S CB 0.691 63.688 63.200 -0.338 0.000 0.961 22 S HN 0.535 nan 8.310 nan 0.000 0.496 23 Y N 0.105 120.245 120.300 -0.268 0.000 3.068 23 Y HA 0.367 4.917 4.550 -0.000 0.000 0.302 23 Y C 1.569 177.398 175.900 -0.118 0.000 1.610 23 Y CA -0.835 57.104 58.100 -0.268 0.000 1.078 23 Y CB 0.686 38.899 38.460 -0.412 0.000 1.418 23 Y HN 0.498 nan 8.280 nan 0.000 0.525 24 T N -0.841 113.783 114.554 0.116 0.000 2.990 24 T HA 0.478 4.828 4.350 -0.000 0.000 0.249 24 T C 0.274 175.037 174.700 0.105 0.000 1.039 24 T CA 0.638 62.790 62.100 0.086 0.000 1.036 24 T CB 0.540 69.473 68.868 0.108 0.000 0.994 24 T HN 0.873 nan 8.240 nan 0.000 0.489 25 G N 0.474 109.336 108.800 0.103 0.000 2.428 25 G HA2 0.596 4.555 3.960 -0.000 0.000 0.304 25 G HA3 0.596 4.555 3.960 -0.000 0.000 0.304 25 G C -2.251 172.685 174.900 0.061 0.000 1.303 25 G CA -0.881 44.240 45.100 0.036 0.000 0.825 25 G HN 0.200 nan 8.290 nan 0.000 0.484 26 I N 0.790 121.311 120.570 -0.083 0.000 2.499 26 I HA 0.403 4.573 4.170 -0.000 0.000 0.288 26 I C 0.970 176.919 176.117 -0.279 0.000 1.048 26 I CA -0.959 60.245 61.300 -0.159 0.000 1.062 26 I CB 2.484 40.454 38.000 -0.051 0.000 1.238 26 I HN 0.482 nan 8.210 nan 0.000 0.426 27 R N 3.246 123.553 120.500 -0.321 0.000 2.105 27 R HA 0.148 4.488 4.340 -0.000 0.000 0.214 27 R C 0.385 176.581 176.300 -0.175 0.000 1.091 27 R CA 0.518 56.481 56.100 -0.228 0.000 1.007 27 R CB 0.350 30.539 30.300 -0.185 0.000 0.912 27 R HN 0.680 nan 8.270 nan 0.000 0.450 28 Q N 0.623 120.275 119.800 -0.246 0.000 2.309 28 Q HA 0.368 4.708 4.340 -0.000 0.000 0.273 28 Q C -1.629 174.143 176.000 -0.379 0.000 1.040 28 Q CA -0.431 55.206 55.803 -0.277 0.000 0.834 28 Q CB 2.060 30.674 28.738 -0.207 0.000 1.345 28 Q HN 0.055 nan 8.270 nan 0.000 0.414 29 I N 2.973 123.263 120.570 -0.467 0.000 2.339 29 I HA 0.323 4.493 4.170 -0.000 0.000 0.290 29 I C -0.622 175.180 176.117 -0.524 0.000 0.994 29 I CA -0.484 60.464 61.300 -0.587 0.000 1.191 29 I CB 1.670 39.224 38.000 -0.744 0.000 1.343 29 I HN 0.620 nan 8.210 nan 0.000 0.458 30 E N 7.485 127.392 120.200 -0.488 0.000 2.182 30 E HA 0.476 4.826 4.350 -0.000 0.000 0.258 30 E C -1.034 175.388 176.600 -0.298 0.000 0.879 30 E CA -0.612 55.584 56.400 -0.340 0.000 0.754 30 E CB 1.770 31.316 29.700 -0.256 0.000 1.162 30 E HN 0.405 nan 8.360 nan 0.000 0.419 31 L N -0.224 120.890 121.223 -0.181 0.000 2.216 31 L HA 0.806 5.146 4.340 -0.000 0.000 0.260 31 L C -0.255 176.658 176.870 0.073 0.000 1.036 31 L CA -0.886 53.963 54.840 0.015 0.000 0.914 31 L CB 1.281 43.434 42.059 0.157 0.000 1.501 31 L HN 0.332 nan 8.230 nan 0.000 0.485 32 S N -1.167 114.646 115.700 0.188 0.000 2.536 32 S HA 0.817 5.287 4.470 -0.000 0.000 0.271 32 S C -1.195 173.601 174.600 0.327 0.000 1.134 32 S CA -0.573 57.749 58.200 0.203 0.000 0.897 32 S CB 1.262 64.557 63.200 0.158 0.000 1.094 32 S HN 1.118 nan 8.310 nan 0.000 0.473 33 Y N 0.285 120.651 120.300 0.109 0.000 2.677 33 Y HA 0.893 5.443 4.550 -0.000 0.000 0.334 33 Y C -0.001 175.666 175.900 -0.389 0.000 1.154 33 Y CA -0.971 57.127 58.100 -0.003 0.000 1.070 33 Y CB 1.331 39.848 38.460 0.096 0.000 1.294 33 Y HN 0.880 nan 8.280 nan 0.000 0.475 34 K N -0.174 119.865 120.400 -0.602 0.000 3.114 34 K HA 0.231 4.551 4.320 -0.000 0.000 0.265 34 K C 0.645 177.074 176.600 -0.286 0.000 2.535 34 K CA 0.778 56.669 56.287 -0.660 0.000 1.519 34 K CB -0.143 31.669 32.500 -1.147 0.000 2.789 34 K HN 0.691 nan 8.250 nan 0.000 0.450 35 E N 0.249 120.262 120.200 -0.311 0.000 2.244 35 E HA 0.406 4.756 4.350 -0.000 0.000 0.196 35 E C -0.301 176.157 176.600 -0.237 0.000 0.939 35 E CA 0.522 56.830 56.400 -0.153 0.000 0.884 35 E CB 1.297 30.982 29.700 -0.026 0.000 0.850 35 E HN 0.357 nan 8.360 nan 0.000 0.481 36 A N 0.213 122.856 122.820 -0.295 0.000 2.389 36 A HA 0.610 4.930 4.320 -0.000 0.000 0.293 36 A C -0.895 176.760 177.584 0.119 0.000 1.186 36 A CA -0.643 51.296 52.037 -0.162 0.000 0.828 36 A CB 0.939 19.718 19.000 -0.368 0.000 1.369 36 A HN 0.059 nan 8.150 nan 0.000 0.446 37 I N 1.557 122.238 120.570 0.185 0.000 2.304 37 I HA 0.283 4.453 4.170 -0.000 0.000 0.291 37 I C 1.146 177.446 176.117 0.305 0.000 1.018 37 I CA 0.229 61.700 61.300 0.285 0.000 1.260 37 I CB 0.834 38.983 38.000 0.247 0.000 1.390 37 I HN 0.858 nan 8.210 nan 0.000 0.475 38 G N 5.053 114.087 108.800 0.391 0.000 2.682 38 G HA2 0.004 3.964 3.960 -0.000 0.000 0.221 38 G HA3 0.004 3.964 3.960 -0.000 0.000 0.221 38 G C 0.506 175.513 174.900 0.179 0.000 1.386 38 G CA 0.087 45.313 45.100 0.210 0.000 0.909 38 G HN 0.518 nan 8.290 nan 0.000 0.558 39 S N -0.440 115.362 115.700 0.169 0.000 2.603 39 S HA 0.566 5.036 4.470 -0.000 0.000 0.268 39 S C -1.208 173.540 174.600 0.247 0.000 1.317 39 S CA -0.072 58.216 58.200 0.145 0.000 1.012 39 S CB 0.999 64.240 63.200 0.068 0.000 0.926 39 S HN 0.335 nan 8.310 nan 0.000 0.539 40 F N 1.801 121.760 119.950 0.015 0.000 2.881 40 F HA 0.444 4.971 4.527 -0.000 0.000 0.348 40 F C -0.500 175.260 175.800 -0.067 0.000 1.240 40 F CA -0.138 57.861 58.000 -0.002 0.000 1.130 40 F CB 0.892 39.947 39.000 0.091 0.000 1.417 40 F HN 0.541 nan 8.300 nan 0.000 0.585 41 S N 4.822 120.299 115.700 -0.372 0.000 2.627 41 S HA 0.931 5.401 4.470 -0.000 0.000 0.283 41 S C -1.907 172.358 174.600 -0.558 0.000 1.127 41 S CA -0.206 57.785 58.200 -0.348 0.000 0.863 41 S CB 1.870 64.906 63.200 -0.273 0.000 1.121 41 S HN 1.566 nan 8.310 nan 0.000 0.479 42 V N 2.923 122.565 119.914 -0.453 0.000 2.891 42 V HA 0.599 4.719 4.120 -0.000 0.000 0.304 42 V C -1.691 174.080 176.094 -0.538 0.000 1.171 42 V CA -0.772 61.184 62.300 -0.575 0.000 0.943 42 V CB 1.594 33.000 31.823 -0.695 0.000 1.037 42 V HN 0.937 nan 8.190 nan 0.000 0.427 43 I N 7.403 127.703 120.570 -0.451 0.000 2.291 43 I HA 0.370 4.540 4.170 -0.000 0.000 0.292 43 I C -0.515 175.385 176.117 -0.362 0.000 1.064 43 I CA -0.315 60.799 61.300 -0.309 0.000 1.269 43 I CB 0.514 38.390 38.000 -0.206 0.000 1.418 43 I HN 0.619 nan 8.210 nan 0.000 0.485 44 Y N 3.827 124.027 120.300 -0.167 0.000 2.299 44 Y HA 0.128 4.678 4.550 -0.000 0.000 0.335 44 Y C 0.546 176.342 175.900 -0.173 0.000 1.287 44 Y CA -0.241 57.717 58.100 -0.236 0.000 1.424 44 Y CB 0.479 38.579 38.460 -0.600 0.000 1.326 44 Y HN 0.471 nan 8.280 nan 0.000 0.567 45 D N 1.467 121.848 120.400 -0.032 0.000 2.280 45 D HA 0.307 4.947 4.640 -0.000 0.000 0.236 45 D C -1.675 174.681 176.300 0.093 0.000 1.082 45 D CA -0.491 53.442 54.000 -0.111 0.000 0.834 45 D CB 0.722 41.245 40.800 -0.461 0.000 1.100 45 D HN 0.316 nan 8.370 nan 0.000 0.486 46 L N 4.249 125.573 121.223 0.167 0.000 2.301 46 L HA 0.460 4.800 4.340 -0.000 0.000 0.278 46 L C -0.421 176.533 176.870 0.140 0.000 1.022 46 L CA -0.217 54.720 54.840 0.161 0.000 0.854 46 L CB -0.134 42.021 42.059 0.160 0.000 1.226 46 L HN 0.667 nan 8.230 nan 0.000 0.429 47 N N 4.259 123.029 118.700 0.116 0.000 2.738 47 N HA -0.191 4.549 4.740 -0.000 0.000 0.249 47 N C 1.000 176.595 175.510 0.142 0.000 1.047 47 N CA 0.995 54.113 53.050 0.112 0.000 0.707 47 N CB -0.937 37.597 38.487 0.079 0.000 0.937 47 N HN 1.230 nan 8.380 nan 0.000 0.545 48 G N -1.231 107.690 108.800 0.202 0.000 2.267 48 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.257 48 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.257 48 G C -0.282 174.739 174.900 0.200 0.000 0.998 48 G CA 0.549 45.782 45.100 0.222 0.000 0.620 48 G HN 0.538 nan 8.290 nan 0.000 0.529 49 D N 1.372 121.875 120.400 0.171 0.000 2.217 49 D HA 0.460 5.100 4.640 -0.000 0.000 0.243 49 D C -2.606 173.789 176.300 0.157 0.000 1.054 49 D CA -1.368 52.721 54.000 0.148 0.000 0.838 49 D CB 1.985 42.868 40.800 0.138 0.000 1.162 49 D HN -0.011 nan 8.370 nan 0.000 0.472 50 P HA 0.053 nan 4.420 nan 0.000 0.264 50 P C -0.891 176.486 177.300 0.129 0.000 1.193 50 P CA 0.147 63.295 63.100 0.081 0.000 0.763 50 P CB 0.174 31.895 31.700 0.035 0.000 0.810 51 F N 2.882 122.817 119.950 -0.025 0.000 2.518 51 F HA 0.373 4.900 4.527 -0.000 0.000 0.323 51 F C -0.214 175.548 175.800 -0.064 0.000 1.129 51 F CA -0.703 57.290 58.000 -0.011 0.000 0.920 51 F CB 1.259 40.288 39.000 0.048 0.000 1.160 51 F HN 0.203 nan 8.300 nan 0.000 0.440 52 S N 4.029 119.578 115.700 -0.251 0.000 2.455 52 S HA 0.569 5.039 4.470 -0.000 0.000 0.278 52 S C 0.429 175.069 174.600 0.066 0.000 1.216 52 S CA -0.408 57.706 58.200 -0.144 0.000 1.055 52 S CB 0.606 63.657 63.200 -0.249 0.000 0.939 52 S HN 1.008 nan 8.310 nan 0.000 0.494 53 G N 3.247 112.125 108.800 0.129 0.000 2.606 53 G HA2 0.482 4.442 3.960 -0.000 0.000 0.252 53 G HA3 0.482 4.442 3.960 -0.000 0.000 0.252 53 G C -2.604 172.324 174.900 0.047 0.000 1.206 53 G CA -1.601 43.646 45.100 0.245 0.000 0.861 53 G HN 0.515 nan 8.290 nan 0.000 0.561 54 P HA 0.104 nan 4.420 nan 0.000 0.271 54 P C -0.401 176.596 177.300 -0.506 0.000 1.238 54 P CA 0.129 63.113 63.100 -0.193 0.000 0.794 54 P CB 0.451 32.064 31.700 -0.145 0.000 0.959 55 K N 1.627 121.721 120.400 -0.509 0.000 2.240 55 K HA 0.297 4.617 4.320 -0.000 0.000 0.271 55 K C -0.424 175.772 176.600 -0.674 0.000 1.018 55 K CA -0.461 55.518 56.287 -0.514 0.000 0.874 55 K CB 0.902 33.242 32.500 -0.267 0.000 1.098 55 K HN 0.546 nan 8.250 nan 0.000 0.458 56 H N 2.499 121.403 119.070 -0.277 0.000 2.643 56 H HA 0.137 4.693 4.556 -0.000 0.000 0.259 56 H C -0.141 175.114 175.328 -0.122 0.000 1.298 56 H CA -0.432 55.427 56.048 -0.315 0.000 1.301 56 H CB 0.484 29.811 29.762 -0.725 0.000 1.422 56 H HN 0.571 nan 8.280 nan 0.000 0.521 57 T N -0.405 114.142 114.554 -0.011 0.000 2.859 57 T HA 0.410 4.760 4.350 -0.000 0.000 0.281 57 T C 0.472 175.182 174.700 0.017 0.000 1.005 57 T CA -1.110 60.991 62.100 0.003 0.000 1.025 57 T CB 2.156 71.001 68.868 -0.038 0.000 0.977 57 T HN 0.366 nan 8.240 nan 0.000 0.458 58 S N 1.424 117.129 115.700 0.008 0.000 2.456 58 S HA 0.385 4.855 4.470 -0.000 0.000 0.316 58 S C 0.440 174.998 174.600 -0.069 0.000 1.089 58 S CA -0.890 57.290 58.200 -0.032 0.000 1.101 58 S CB 1.071 64.234 63.200 -0.062 0.000 0.995 58 S HN 0.602 nan 8.310 nan 0.000 0.468 59 K N 2.902 123.265 120.400 -0.061 0.000 2.632 59 K HA 0.273 4.593 4.320 -0.000 0.000 0.196 59 K C -0.174 176.371 176.600 -0.092 0.000 1.023 59 K CA 0.030 56.283 56.287 -0.057 0.000 1.098 59 K CB -0.729 31.750 32.500 -0.034 0.000 0.862 59 K HN 0.566 nan 8.250 nan 0.000 0.504 60 L N 2.764 123.874 121.223 -0.188 0.000 2.433 60 L HA 0.112 4.452 4.340 -0.000 0.000 0.275 60 L C -1.977 174.793 176.870 -0.166 0.000 1.128 60 L CA -2.043 52.614 54.840 -0.305 0.000 0.875 60 L CB 0.417 41.985 42.059 -0.818 0.000 1.171 60 L HN 0.052 nan 8.230 nan 0.000 0.463 61 P HA -0.000 nan 4.420 nan 0.000 0.259 61 P C -0.994 176.438 177.300 0.219 0.000 1.635 61 P CA 0.114 63.254 63.100 0.068 0.000 1.199 61 P CB -0.176 31.556 31.700 0.053 0.000 1.850 62 Y N 1.437 121.710 120.300 -0.046 0.000 2.545 62 Y HA 0.457 5.007 4.550 -0.000 0.000 0.324 62 Y C 1.297 177.099 175.900 -0.164 0.000 1.220 62 Y CA -1.649 56.391 58.100 -0.100 0.000 1.290 62 Y CB 0.654 39.071 38.460 -0.072 0.000 1.355 62 Y HN 0.075 nan 8.280 nan 0.000 0.516 63 K N 1.112 121.342 120.400 -0.284 0.000 2.316 63 K HA 0.270 4.590 4.320 -0.000 0.000 0.289 63 K C -0.530 175.966 176.600 -0.173 0.000 1.070 63 K CA -0.381 55.719 56.287 -0.311 0.000 0.928 63 K CB -1.054 31.128 32.500 -0.529 0.000 1.039 63 K HN 0.770 nan 8.250 nan 0.000 0.480 64 N N 1.089 119.767 118.700 -0.036 0.000 2.420 64 N HA 0.309 5.049 4.740 -0.000 0.000 0.262 64 N C -0.023 175.515 175.510 0.046 0.000 1.144 64 N CA -0.096 52.963 53.050 0.015 0.000 0.952 64 N CB 1.299 39.787 38.487 0.001 0.000 1.081 64 N HN 0.622 nan 8.380 nan 0.000 0.480 65 V N 1.391 121.333 119.914 0.048 0.000 2.994 65 V HA 0.604 4.724 4.120 -0.000 0.000 0.318 65 V C -0.681 175.361 176.094 -0.088 0.000 1.085 65 V CA -0.653 61.648 62.300 0.001 0.000 0.998 65 V CB 1.943 33.722 31.823 -0.072 0.000 1.063 65 V HN 0.542 nan 8.190 nan 0.000 0.447 66 K N 3.579 123.922 120.400 -0.094 0.000 2.601 66 K HA 0.542 4.862 4.320 -0.000 0.000 0.249 66 K C -1.665 174.842 176.600 -0.155 0.000 0.966 66 K CA -0.517 55.687 56.287 -0.138 0.000 0.827 66 K CB 1.638 34.091 32.500 -0.079 0.000 1.178 66 K HN 0.816 nan 8.250 nan 0.000 0.437 67 I N 5.448 125.818 120.570 -0.335 0.000 2.388 67 I HA 0.109 4.278 4.170 -0.000 0.000 0.281 67 I C 0.134 175.995 176.117 -0.426 0.000 1.046 67 I CA -0.484 60.495 61.300 -0.534 0.000 1.187 67 I CB 1.031 38.382 38.000 -1.082 0.000 1.351 67 I HN 0.472 nan 8.210 nan 0.000 0.472 68 E N 7.252 127.335 120.200 -0.194 0.000 2.081 68 E HA 0.336 4.686 4.350 -0.000 0.000 0.276 68 E C -0.995 175.567 176.600 -0.062 0.000 0.950 68 E CA -0.841 55.480 56.400 -0.130 0.000 0.776 68 E CB 1.855 31.516 29.700 -0.066 0.000 1.094 68 E HN 0.251 nan 8.360 nan 0.000 0.402 69 L N 2.752 123.930 121.223 -0.075 0.000 2.417 69 L HA 0.174 4.514 4.340 -0.000 0.000 0.268 69 L C 1.243 178.173 176.870 0.100 0.000 1.158 69 L CA 0.114 54.965 54.840 0.019 0.000 0.819 69 L CB 0.356 42.428 42.059 0.021 0.000 1.112 69 L HN 0.776 nan 8.230 nan 0.000 0.458 70 K N 3.921 124.387 120.400 0.111 0.000 3.000 70 K HA 0.030 4.350 4.320 -0.000 0.000 0.265 70 K C -0.031 176.662 176.600 0.156 0.000 1.260 70 K CA -0.159 56.194 56.287 0.109 0.000 1.209 70 K CB -1.537 31.004 32.500 0.068 0.000 1.484 70 K HN 0.420 nan 8.250 nan 0.000 0.283 71 F N 2.213 122.199 119.950 0.060 0.000 2.553 71 F HA 0.280 4.807 4.527 -0.000 0.000 0.356 71 F C -0.949 174.898 175.800 0.078 0.000 1.142 71 F CA -1.867 56.187 58.000 0.090 0.000 1.322 71 F CB 1.365 40.412 39.000 0.077 0.000 1.126 71 F HN 0.252 nan 8.300 nan 0.000 0.599 72 P HA 0.124 nan 4.420 nan 0.000 0.259 72 P C -0.219 177.033 177.300 -0.080 0.000 1.530 72 P CA 0.250 62.864 63.100 -0.809 0.000 1.022 72 P CB 0.182 31.171 31.700 -1.185 0.000 1.514 73 D N 0.058 120.458 120.400 -0.001 0.000 2.271 73 D HA -0.013 4.627 4.640 -0.000 0.000 0.206 73 D C 0.548 176.920 176.300 0.119 0.000 0.967 73 D CA 0.703 54.750 54.000 0.077 0.000 0.867 73 D CB 0.995 41.807 40.800 0.020 0.000 0.960 73 D HN 0.398 nan 8.370 nan 0.000 0.509 74 E N 0.073 120.350 120.200 0.127 0.000 2.227 74 E HA 0.432 4.782 4.350 -0.000 0.000 0.268 74 E C -1.415 175.275 176.600 0.151 0.000 0.907 74 E CA -0.620 55.764 56.400 -0.027 0.000 0.786 74 E CB 1.476 31.180 29.700 0.006 0.000 1.191 74 E HN -0.125 nan 8.360 nan 0.000 0.411 75 F N 0.915 120.943 119.950 0.130 0.000 2.678 75 F HA 0.376 4.903 4.527 -0.000 0.000 0.308 75 F C -1.484 174.391 175.800 0.125 0.000 1.118 75 F CA -1.504 56.578 58.000 0.137 0.000 0.959 75 F CB 0.240 39.333 39.000 0.155 0.000 1.305 75 F HN 0.173 nan 8.300 nan 0.000 0.443 76 L N 2.169 123.577 121.223 0.310 0.000 2.543 76 L HA 0.085 4.425 4.340 -0.000 0.000 0.285 76 L C 1.057 178.100 176.870 0.289 0.000 1.236 76 L CA 0.805 55.803 54.840 0.263 0.000 0.871 76 L CB 0.102 42.345 42.059 0.307 0.000 1.121 76 L HN 1.046 nan 8.230 nan 0.000 0.501 77 E N 0.137 120.461 120.200 0.206 0.000 2.676 77 E HA 0.275 4.625 4.350 -0.000 0.000 0.222 77 E C 0.033 176.727 176.600 0.156 0.000 0.968 77 E CA -0.240 56.279 56.400 0.199 0.000 1.090 77 E CB 0.770 30.542 29.700 0.119 0.000 1.066 77 E HN 0.391 nan 8.360 nan 0.000 0.496 78 S N -0.313 115.483 115.700 0.159 0.000 2.586 78 S HA 0.530 5.000 4.470 -0.000 0.000 0.277 78 S C -1.995 172.666 174.600 0.101 0.000 1.131 78 S CA -0.572 57.691 58.200 0.104 0.000 0.848 78 S CB 1.799 65.045 63.200 0.076 0.000 1.091 78 S HN 0.159 nan 8.310 nan 0.000 0.453 79 V N 3.008 122.924 119.914 0.003 0.000 2.655 79 V HA 0.659 4.779 4.120 -0.000 0.000 0.301 79 V C -0.425 175.507 176.094 -0.269 0.000 1.082 79 V CA -0.545 61.708 62.300 -0.079 0.000 0.899 79 V CB 1.749 33.593 31.823 0.034 0.000 1.014 79 V HN 0.956 nan 8.190 nan 0.000 0.429 80 S N 2.019 117.456 115.700 -0.438 0.000 2.715 80 S HA 1.034 5.504 4.470 -0.000 0.000 0.307 80 S C 0.106 174.010 174.600 -1.160 0.000 1.119 80 S CA -0.319 57.400 58.200 -0.801 0.000 0.937 80 S CB 2.298 65.246 63.200 -0.419 0.000 1.150 80 S HN 1.388 nan 8.310 nan 0.000 0.521 81 G N -0.517 107.276 108.800 -1.677 0.000 2.451 81 G HA2 0.536 4.496 3.960 -0.000 0.000 0.292 81 G HA3 0.536 4.496 3.960 -0.000 0.000 0.292 81 G C -2.633 171.732 174.900 -0.892 0.000 1.427 81 G CA -0.569 43.792 45.100 -1.232 0.000 0.792 81 G HN 0.444 nan 8.290 nan 0.000 0.498 82 Y N -0.691 119.479 120.300 -0.217 0.000 2.477 82 Y HA 0.747 5.297 4.550 -0.000 0.000 0.347 82 Y C 0.247 176.222 175.900 0.126 0.000 0.981 82 Y CA -0.525 57.577 58.100 0.002 0.000 1.033 82 Y CB 3.001 41.471 38.460 0.016 0.000 1.245 82 Y HN 0.635 nan 8.280 nan 0.000 0.455 83 T N 1.691 116.402 114.554 0.261 0.000 2.886 83 T HA 0.840 5.190 4.350 -0.000 0.000 0.292 83 T C -0.649 174.168 174.700 0.196 0.000 1.012 83 T CA -0.269 61.971 62.100 0.233 0.000 0.982 83 T CB 0.917 69.926 68.868 0.236 0.000 1.018 83 T HN 0.997 nan 8.240 nan 0.000 0.451 84 G N 4.169 113.071 108.800 0.169 0.000 2.601 84 G HA2 0.630 4.590 3.960 -0.000 0.000 0.291 84 G HA3 0.630 4.590 3.960 -0.000 0.000 0.291 84 G C -3.504 171.492 174.900 0.159 0.000 1.456 84 G CA -1.008 44.186 45.100 0.158 0.000 0.804 84 G HN 0.588 nan 8.290 nan 0.000 0.499 85 P HA 0.463 nan 4.420 nan 0.000 0.276 85 P C -1.168 176.297 177.300 0.276 0.000 1.244 85 P CA -0.466 62.737 63.100 0.172 0.000 0.801 85 P CB 0.728 32.501 31.700 0.121 0.000 1.006 86 F N 1.374 121.367 119.950 0.071 0.000 2.402 86 F HA 0.332 4.859 4.527 -0.000 0.000 0.355 86 F C 1.186 177.023 175.800 0.062 0.000 1.123 86 F CA -0.362 57.684 58.000 0.076 0.000 1.021 86 F CB 1.000 40.057 39.000 0.094 0.000 1.160 86 F HN 0.146 nan 8.300 nan 0.000 0.451 87 S N 3.236 118.768 115.700 -0.281 0.000 2.496 87 S HA 0.081 4.551 4.470 -0.000 0.000 0.224 87 S C 1.946 176.227 174.600 -0.533 0.000 0.996 87 S CA 0.883 58.911 58.200 -0.286 0.000 0.927 87 S CB 0.024 63.137 63.200 -0.144 0.000 0.774 87 S HN 0.731 nan 8.310 nan 0.000 0.524 88 A N -0.099 121.981 122.820 -1.234 0.000 2.119 88 A HA 0.334 4.654 4.320 -0.000 0.000 0.216 88 A C 1.175 178.440 177.584 -0.533 0.000 1.152 88 A CA 0.618 52.126 52.037 -0.883 0.000 0.708 88 A CB 0.002 18.522 19.000 -0.799 0.000 0.805 88 A HN 0.452 nan 8.150 nan 0.000 0.460 89 L N -1.830 119.119 121.223 -0.455 0.000 3.132 89 L HA 0.494 4.834 4.340 -0.000 0.000 0.333 89 L C 0.378 177.221 176.870 -0.045 0.000 1.293 89 L CA 0.464 55.249 54.840 -0.092 0.000 0.809 89 L CB 0.378 42.495 42.059 0.096 0.000 1.244 89 L HN 0.492 nan 8.230 nan 0.000 0.586 90 A N 0.272 123.041 122.820 -0.085 0.000 2.091 90 A HA -0.205 4.115 4.320 -0.000 0.000 0.270 90 A C 0.413 178.017 177.584 0.034 0.000 1.368 90 A CA 1.488 53.514 52.037 -0.018 0.000 0.745 90 A CB -1.708 17.280 19.000 -0.020 0.000 1.173 90 A HN 0.600 nan 8.150 nan 0.000 0.322 91 T N 1.878 116.470 114.554 0.063 0.000 2.892 91 T HA 0.625 4.975 4.350 -0.000 0.000 0.311 91 T C -0.820 173.927 174.700 0.079 0.000 1.033 91 T CA -1.175 60.977 62.100 0.086 0.000 0.991 91 T CB 1.282 70.232 68.868 0.137 0.000 0.981 91 T HN 0.265 nan 8.240 nan 0.000 0.457 92 P HA 0.003 nan 4.420 nan 0.000 0.220 92 P C 0.801 178.136 177.300 0.057 0.000 1.148 92 P CA 0.676 63.803 63.100 0.045 0.000 0.803 92 P CB 0.054 31.772 31.700 0.031 0.000 0.782 93 T N 1.408 115.998 114.554 0.060 0.000 2.909 93 T HA 0.309 4.659 4.350 -0.000 0.000 0.289 93 T C -2.499 172.248 174.700 0.078 0.000 1.005 93 T CA -2.416 59.718 62.100 0.057 0.000 1.084 93 T CB 0.330 69.221 68.868 0.039 0.000 0.975 93 T HN -0.110 nan 8.240 nan 0.000 0.509 94 P HA 0.056 nan 4.420 nan 0.000 0.263 94 P C -0.853 176.501 177.300 0.089 0.000 1.168 94 P CA 0.050 63.203 63.100 0.088 0.000 0.759 94 P CB 0.412 32.155 31.700 0.072 0.000 0.782 95 V N 3.446 123.427 119.914 0.112 0.000 3.102 95 V HA 0.267 4.387 4.120 -0.000 0.000 0.312 95 V C -0.017 176.140 176.094 0.106 0.000 1.135 95 V CA -1.098 61.264 62.300 0.103 0.000 1.022 95 V CB 2.814 34.717 31.823 0.134 0.000 1.056 95 V HN 0.423 nan 8.190 nan 0.000 0.436 96 V N 4.810 124.784 119.914 0.099 0.000 2.427 96 V HA 0.370 4.490 4.120 -0.000 0.000 0.268 96 V C 1.076 177.240 176.094 0.117 0.000 1.046 96 V CA 0.069 62.452 62.300 0.138 0.000 0.970 96 V CB 0.826 32.735 31.823 0.143 0.000 1.001 96 V HN 0.870 nan 8.190 nan 0.000 0.476 97 R N 4.109 124.687 120.500 0.129 0.000 2.087 97 R HA 0.235 4.575 4.340 -0.000 0.000 0.216 97 R C 1.013 177.365 176.300 0.087 0.000 1.114 97 R CA 1.137 57.280 56.100 0.071 0.000 1.002 97 R CB -0.198 30.150 30.300 0.079 0.000 0.903 97 R HN 0.738 nan 8.270 nan 0.000 0.445 98 S N -0.457 115.320 115.700 0.127 0.000 2.667 98 S HA 0.692 5.162 4.470 -0.000 0.000 0.292 98 S C -1.466 173.169 174.600 0.059 0.000 1.126 98 S CA -0.653 57.597 58.200 0.084 0.000 0.881 98 S CB 1.343 64.557 63.200 0.024 0.000 1.132 98 S HN -0.019 nan 8.310 nan 0.000 0.492 99 L N 1.462 122.688 121.223 0.005 0.000 2.545 99 L HA 0.746 5.086 4.340 -0.000 0.000 0.258 99 L C -1.099 175.674 176.870 -0.162 0.000 0.942 99 L CA 0.306 55.073 54.840 -0.122 0.000 0.855 99 L CB 1.965 44.030 42.059 0.010 0.000 1.374 99 L HN 1.026 nan 8.230 nan 0.000 0.411 100 T N 1.711 116.058 114.554 -0.344 0.000 3.483 100 T HA 0.651 5.001 4.350 -0.000 0.000 0.329 100 T C -1.415 173.198 174.700 -0.144 0.000 1.014 100 T CA -0.305 61.708 62.100 -0.145 0.000 1.056 100 T CB 0.097 68.885 68.868 -0.134 0.000 1.090 100 T HN 0.168 nan 8.240 nan 0.000 0.460 101 F N 2.542 122.612 119.950 0.199 0.000 2.422 101 F HA 0.755 5.282 4.527 -0.000 0.000 0.333 101 F C 0.569 176.495 175.800 0.210 0.000 1.095 101 F CA -1.063 57.049 58.000 0.187 0.000 1.038 101 F CB 1.569 40.674 39.000 0.175 0.000 1.156 101 F HN 0.405 nan 8.300 nan 0.000 0.483 102 K N 1.033 121.629 120.400 0.327 0.000 2.376 102 K HA 0.461 4.781 4.320 -0.000 0.000 0.257 102 K C -0.002 176.717 176.600 0.199 0.000 0.939 102 K CA -0.769 55.658 56.287 0.234 0.000 0.809 102 K CB 1.925 34.504 32.500 0.131 0.000 1.121 102 K HN 0.786 nan 8.250 nan 0.000 0.425 103 T N -1.408 113.251 114.554 0.175 0.000 0.000 103 T HA 0.086 4.436 4.350 -0.000 0.000 0.000 103 T C 1.040 175.719 174.700 -0.036 0.000 0.000 103 T CA -0.212 61.932 62.100 0.073 0.000 0.000 103 T CB 0.666 69.577 68.868 0.072 0.000 0.000 103 T HN 0.726 nan 8.240 nan 0.000 0.000 104 N N -0.348 118.221 118.700 -0.217 0.000 2.376 104 N HA 0.002 4.742 4.740 -0.000 0.000 0.177 104 N C 1.606 177.010 175.510 -0.176 0.000 1.024 104 N CA -0.026 52.864 53.050 -0.267 0.000 0.893 104 N CB -0.117 37.983 38.487 -0.644 0.000 0.980 104 N HN 0.352 nan 8.380 nan 0.000 0.439 105 K N -0.070 120.240 120.400 -0.150 0.000 2.362 105 K HA 0.109 4.429 4.320 -0.000 0.000 0.200 105 K C 1.092 177.669 176.600 -0.039 0.000 1.046 105 K CA 0.958 57.199 56.287 -0.077 0.000 0.952 105 K CB -0.429 32.044 32.500 -0.046 0.000 0.753 105 K HN 0.493 nan 8.250 nan 0.000 0.466 106 G N 0.149 108.933 108.800 -0.026 0.000 2.163 106 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.213 106 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.213 106 G C -0.350 174.553 174.900 0.005 0.000 0.991 106 G CA -0.051 45.045 45.100 -0.007 0.000 0.653 106 G HN 0.275 nan 8.290 nan 0.000 0.518 107 R N 0.844 121.359 120.500 0.025 0.000 2.390 107 R HA 0.572 4.912 4.340 -0.000 0.000 0.291 107 R C 0.476 176.807 176.300 0.053 0.000 1.070 107 R CA 0.594 56.694 56.100 0.001 0.000 1.014 107 R CB 1.143 31.454 30.300 0.018 0.000 1.007 107 R HN 0.259 nan 8.270 nan 0.000 0.466 108 T N 0.900 115.433 114.554 -0.036 0.000 2.856 108 T HA 0.415 4.765 4.350 -0.000 0.000 0.283 108 T C -0.740 173.945 174.700 -0.025 0.000 1.008 108 T CA -0.680 61.463 62.100 0.072 0.000 0.997 108 T CB 0.620 69.502 68.868 0.024 0.000 0.992 108 T HN 0.352 nan 8.240 nan 0.000 0.454 109 F N 3.540 123.586 119.950 0.159 0.000 2.395 109 F HA 0.478 5.005 4.527 -0.000 0.000 0.347 109 F C 1.645 177.440 175.800 -0.009 0.000 1.157 109 F CA -0.606 57.535 58.000 0.235 0.000 1.272 109 F CB 0.003 39.272 39.000 0.448 0.000 1.607 109 F HN 0.996 nan 8.300 nan 0.000 0.571 110 G N 3.084 111.798 108.800 -0.143 0.000 3.291 110 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.224 110 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.224 110 G C -2.406 172.033 174.900 -0.768 0.000 1.178 110 G CA -0.998 43.897 45.100 -0.342 0.000 0.862 110 G HN 0.304 nan 8.290 nan 0.000 0.546 111 P HA -0.058 nan 4.420 nan 0.000 0.262 111 P C -0.801 175.998 177.300 -0.834 0.000 1.151 111 P CA 0.981 63.765 63.100 -0.527 0.000 0.757 111 P CB 0.014 31.525 31.700 -0.314 0.000 0.754 112 Y N 3.128 123.282 120.300 -0.243 0.000 2.842 112 Y HA 0.593 5.143 4.550 -0.000 0.000 0.334 112 Y C 1.205 176.974 175.900 -0.218 0.000 1.019 112 Y CA 0.135 57.924 58.100 -0.518 0.000 1.258 112 Y CB 0.715 39.008 38.460 -0.278 0.000 1.106 112 Y HN 0.725 nan 8.280 nan 0.000 0.545 113 G N 1.031 109.834 108.800 0.005 0.000 2.331 113 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.479 113 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.479 113 G C -1.803 173.095 174.900 -0.003 0.000 1.262 113 G CA -1.218 43.959 45.100 0.129 0.000 1.029 113 G HN 0.151 nan 8.290 nan 0.000 0.487 114 D N 1.465 121.842 120.400 -0.038 0.000 2.280 114 D HA 0.373 5.013 4.640 -0.000 0.000 0.243 114 D C 0.346 176.525 176.300 -0.201 0.000 1.129 114 D CA -0.076 53.867 54.000 -0.095 0.000 0.848 114 D CB 1.365 42.131 40.800 -0.056 0.000 1.107 114 D HN 0.443 nan 8.370 nan 0.000 0.471 115 E N 2.222 122.197 120.200 -0.376 0.000 2.323 115 E HA 0.022 4.372 4.350 -0.000 0.000 0.313 115 E C 0.161 176.194 176.600 -0.945 0.000 1.236 115 E CA 0.058 55.905 56.400 -0.922 0.000 1.333 115 E CB -0.107 29.091 29.700 -0.836 0.000 1.138 115 E HN 0.468 nan 8.360 nan 0.000 0.492 116 E N 0.638 120.559 120.200 -0.465 0.000 2.314 116 E HA 0.630 4.980 4.350 -0.000 0.000 0.272 116 E C 0.148 176.881 176.600 0.221 0.000 0.884 116 E CA -0.737 55.606 56.400 -0.096 0.000 0.753 116 E CB 1.904 31.583 29.700 -0.035 0.000 1.213 116 E HN 0.208 nan 8.360 nan 0.000 0.432 117 G N 1.093 110.058 108.800 0.275 0.000 2.396 117 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.254 117 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.254 117 G C -0.587 174.482 174.900 0.282 0.000 1.248 117 G CA -0.424 44.836 45.100 0.266 0.000 1.033 117 G HN 0.894 nan 8.290 nan 0.000 0.502 118 T N -0.302 114.366 114.554 0.192 0.000 2.749 118 T HA 0.526 4.876 4.350 -0.000 0.000 0.295 118 T C 0.173 174.898 174.700 0.042 0.000 0.936 118 T CA 0.021 62.199 62.100 0.130 0.000 1.060 118 T CB 0.322 69.260 68.868 0.116 0.000 0.904 118 T HN 1.118 nan 8.240 nan 0.000 0.500 119 Y N 5.865 125.982 120.300 -0.304 0.000 2.330 119 Y HA 0.500 5.050 4.550 -0.000 0.000 0.341 119 Y C -0.451 175.276 175.900 -0.288 0.000 1.278 119 Y CA -0.930 56.764 58.100 -0.677 0.000 1.453 119 Y CB 0.440 38.502 38.460 -0.664 0.000 1.342 119 Y HN 0.717 nan 8.280 nan 0.000 0.590 120 F N 2.027 121.313 119.950 -1.106 0.000 2.641 120 F HA 0.554 5.081 4.527 -0.000 0.000 0.308 120 F C -1.984 173.090 175.800 -1.211 0.000 1.105 120 F CA -1.361 56.070 58.000 -0.949 0.000 0.964 120 F CB 1.357 39.840 39.000 -0.862 0.000 1.294 120 F HN 0.420 nan 8.300 nan 0.000 0.442 121 N N 2.445 120.785 118.700 -0.600 0.000 2.503 121 N HA 0.498 5.238 4.740 -0.000 0.000 0.287 121 N C -2.502 172.859 175.510 -0.248 0.000 1.096 121 N CA -0.471 52.274 53.050 -0.509 0.000 0.936 121 N CB 1.964 40.215 38.487 -0.394 0.000 1.570 121 N HN 0.938 nan 8.380 nan 0.000 0.504 122 L N 5.157 126.254 121.223 -0.209 0.000 2.387 122 L HA 0.693 5.033 4.340 -0.000 0.000 0.259 122 L C -2.631 174.235 176.870 -0.007 0.000 1.050 122 L CA -1.845 52.951 54.840 -0.074 0.000 0.922 122 L CB 0.961 42.971 42.059 -0.082 0.000 1.280 122 L HN 0.446 nan 8.230 nan 0.000 0.449 123 P HA 0.317 nan 4.420 nan 0.000 0.287 123 P C -0.624 176.717 177.300 0.070 0.000 1.294 123 P CA 0.056 63.181 63.100 0.043 0.000 0.776 123 P CB 0.678 32.401 31.700 0.039 0.000 0.889 124 I N 3.044 123.671 120.570 0.095 0.000 2.301 124 I HA 0.157 4.327 4.170 -0.000 0.000 0.292 124 I C 1.504 177.686 176.117 0.108 0.000 1.046 124 I CA -0.003 61.361 61.300 0.107 0.000 1.282 124 I CB 0.980 39.061 38.000 0.134 0.000 1.409 124 I HN 0.439 nan 8.210 nan 0.000 0.484 125 E N 4.969 125.222 120.200 0.087 0.000 2.318 125 E HA -0.047 4.303 4.350 -0.000 0.000 0.193 125 E C 0.096 176.749 176.600 0.088 0.000 0.998 125 E CA 0.442 56.892 56.400 0.083 0.000 0.859 125 E CB 0.443 30.180 29.700 0.063 0.000 0.812 125 E HN 0.662 nan 8.360 nan 0.000 0.492 126 N N -0.708 118.040 118.700 0.080 0.000 2.905 126 N HA 0.365 5.105 4.740 -0.000 0.000 0.255 126 N C -1.097 174.439 175.510 0.044 0.000 1.199 126 N CA 0.432 53.521 53.050 0.064 0.000 0.911 126 N CB 1.358 39.873 38.487 0.047 0.000 1.550 126 N HN 0.201 nan 8.380 nan 0.000 0.599 127 G N 0.648 109.463 108.800 0.025 0.000 2.359 127 G HA2 0.364 4.324 3.960 -0.000 0.000 0.293 127 G HA3 0.364 4.324 3.960 -0.000 0.000 0.293 127 G C -2.582 172.303 174.900 -0.025 0.000 1.300 127 G CA -0.796 44.305 45.100 0.002 0.000 0.888 127 G HN 0.403 nan 8.290 nan 0.000 0.541 128 L N 0.621 121.827 121.223 -0.028 0.000 2.438 128 L HA 0.602 4.942 4.340 -0.000 0.000 0.270 128 L C 0.395 177.276 176.870 0.019 0.000 0.972 128 L CA -0.801 54.015 54.840 -0.040 0.000 0.831 128 L CB 1.599 43.606 42.059 -0.088 0.000 1.273 128 L HN 0.613 nan 8.230 nan 0.000 0.405 129 I N 3.855 124.457 120.570 0.053 0.000 2.648 129 I HA 0.102 4.272 4.170 -0.000 0.000 0.284 129 I C 0.727 176.864 176.117 0.034 0.000 1.153 129 I CA 0.087 61.395 61.300 0.013 0.000 1.426 129 I CB 0.959 38.947 38.000 -0.020 0.000 1.381 129 I HN 0.317 nan 8.210 nan 0.000 0.571 130 V N 4.440 124.376 119.914 0.037 0.000 3.372 130 V HA 0.420 4.540 4.120 -0.000 0.000 0.304 130 V C 0.308 176.493 176.094 0.153 0.000 1.530 130 V CA 0.400 62.759 62.300 0.100 0.000 1.080 130 V CB 0.781 32.635 31.823 0.051 0.000 0.929 130 V HN 1.037 nan 8.190 nan 0.000 0.455 131 G N -0.495 108.363 108.800 0.098 0.000 2.338 131 G HA2 0.462 4.422 3.960 -0.000 0.000 0.295 131 G HA3 0.462 4.422 3.960 -0.000 0.000 0.295 131 G C -1.872 172.926 174.900 -0.170 0.000 1.461 131 G CA -0.498 44.702 45.100 0.166 0.000 0.817 131 G HN -0.099 nan 8.290 nan 0.000 0.556 132 F N 0.257 120.391 119.950 0.308 0.000 2.579 132 F HA 0.841 5.368 4.527 -0.000 0.000 0.324 132 F C 0.456 176.288 175.800 0.053 0.000 1.058 132 F CA -0.744 57.385 58.000 0.216 0.000 0.944 132 F CB 2.884 42.248 39.000 0.606 0.000 1.245 132 F HN 0.478 nan 8.300 nan 0.000 0.477 133 K N 0.355 120.753 120.400 -0.005 0.000 2.466 133 K HA 0.853 5.173 4.320 -0.000 0.000 0.260 133 K C -0.752 175.309 176.600 -0.898 0.000 1.011 133 K CA -0.632 55.445 56.287 -0.350 0.000 0.871 133 K CB 2.601 34.918 32.500 -0.304 0.000 1.404 133 K HN 0.869 nan 8.250 nan 0.000 0.450 134 G N 0.815 108.714 108.800 -1.503 0.000 2.336 134 G HA2 0.304 4.264 3.960 -0.000 0.000 0.286 134 G HA3 0.304 4.264 3.960 -0.000 0.000 0.286 134 G C -1.871 172.279 174.900 -1.250 0.000 1.269 134 G CA -0.862 43.291 45.100 -1.578 0.000 0.873 134 G HN 0.458 nan 8.290 nan 0.000 0.494 135 R N -0.098 119.911 120.500 -0.817 0.000 2.510 135 R HA 0.622 4.962 4.340 -0.000 0.000 0.287 135 R C -1.596 174.744 176.300 0.067 0.000 1.084 135 R CA -0.662 55.307 56.100 -0.217 0.000 0.934 135 R CB 2.132 32.339 30.300 -0.156 0.000 1.201 135 R HN 0.523 nan 8.270 nan 0.000 0.431 136 T N 0.881 115.610 114.554 0.291 0.000 2.861 136 T HA 0.505 4.855 4.350 -0.000 0.000 0.287 136 T C 0.389 175.194 174.700 0.176 0.000 1.003 136 T CA -0.535 61.735 62.100 0.284 0.000 0.977 136 T CB 2.141 71.231 68.868 0.369 0.000 0.996 136 T HN 0.739 nan 8.240 nan 0.000 0.448 137 G N 0.879 109.752 108.800 0.122 0.000 2.446 137 G HA2 0.185 4.145 3.960 -0.000 0.000 0.202 137 G HA3 0.185 4.145 3.960 -0.000 0.000 0.202 137 G C 0.261 175.206 174.900 0.075 0.000 1.842 137 G CA -0.104 45.050 45.100 0.090 0.000 0.703 137 G HN 0.596 nan 8.290 nan 0.000 0.731 138 D N -0.222 120.216 120.400 0.064 0.000 2.417 138 D HA 0.313 4.953 4.640 -0.000 0.000 0.207 138 D C 0.318 176.631 176.300 0.020 0.000 1.075 138 D CA 0.348 54.368 54.000 0.033 0.000 0.851 138 D CB 1.444 42.264 40.800 0.032 0.000 0.976 138 D HN 0.074 nan 8.370 nan 0.000 0.505 139 L N -0.574 120.686 121.223 0.061 0.000 2.332 139 L HA 0.368 4.708 4.340 -0.000 0.000 0.242 139 L C -1.159 175.782 176.870 0.119 0.000 1.127 139 L CA -1.005 53.877 54.840 0.071 0.000 0.948 139 L CB 1.114 43.220 42.059 0.079 0.000 1.553 139 L HN -0.262 nan 8.230 nan 0.000 0.419 140 L N 0.511 121.814 121.223 0.134 0.000 2.268 140 L HA 0.357 4.697 4.340 -0.000 0.000 0.289 140 L C 0.086 177.000 176.870 0.074 0.000 1.064 140 L CA 0.506 55.426 54.840 0.135 0.000 0.824 140 L CB 0.336 42.469 42.059 0.123 0.000 1.202 140 L HN 0.551 nan 8.230 nan 0.000 0.433 141 D N 3.225 123.653 120.400 0.045 0.000 2.183 141 D HA 0.239 4.879 4.640 -0.000 0.000 0.205 141 D C 0.153 176.436 176.300 -0.029 0.000 0.962 141 D CA 1.277 55.290 54.000 0.020 0.000 0.849 141 D CB 0.284 41.093 40.800 0.015 0.000 0.978 141 D HN 0.613 nan 8.370 nan 0.000 0.488 142 A N -0.059 122.692 122.820 -0.115 0.000 2.572 142 A HA 0.668 4.988 4.320 -0.000 0.000 0.295 142 A C -1.584 175.841 177.584 -0.266 0.000 1.072 142 A CA -0.558 51.381 52.037 -0.165 0.000 0.691 142 A CB 1.462 20.341 19.000 -0.200 0.000 1.291 142 A HN 0.094 nan 8.150 nan 0.000 0.404 143 I N 1.049 121.495 120.570 -0.207 0.000 2.619 143 I HA 0.690 4.860 4.170 -0.000 0.000 0.292 143 I C 0.104 176.184 176.117 -0.063 0.000 1.100 143 I CA -0.267 60.907 61.300 -0.210 0.000 1.043 143 I CB 2.144 40.054 38.000 -0.150 0.000 1.239 143 I HN 0.919 nan 8.210 nan 0.000 0.420 144 G N 6.544 115.295 108.800 -0.082 0.000 2.818 144 G HA2 0.793 4.753 3.960 -0.000 0.000 0.286 144 G HA3 0.793 4.753 3.960 -0.000 0.000 0.286 144 G C -1.715 173.209 174.900 0.039 0.000 1.364 144 G CA -0.545 44.509 45.100 -0.077 0.000 0.938 144 G HN 0.503 nan 8.290 nan 0.000 0.490 145 I N 0.330 120.873 120.570 -0.046 0.000 2.610 145 I HA 0.260 4.430 4.170 -0.000 0.000 0.289 145 I C -1.061 174.991 176.117 -0.108 0.000 1.163 145 I CA -0.881 60.346 61.300 -0.123 0.000 1.044 145 I CB 2.420 40.452 38.000 0.053 0.000 1.251 145 I HN 0.417 nan 8.210 nan 0.000 0.424 146 H N 6.802 125.829 119.070 -0.072 0.000 2.511 146 H HA 0.635 5.191 4.556 -0.000 0.000 0.346 146 H C -0.517 174.779 175.328 -0.052 0.000 1.128 146 H CA -0.206 55.808 56.048 -0.057 0.000 1.342 146 H CB 1.425 31.155 29.762 -0.053 0.000 1.470 146 H HN 0.404 nan 8.280 nan 0.000 0.546 147 M N 0.624 120.276 119.600 0.087 0.000 2.631 147 M HA 0.425 4.905 4.480 -0.000 0.000 0.288 147 M C -0.105 176.204 176.300 0.014 0.000 1.260 147 M CA -0.642 54.683 55.300 0.041 0.000 0.842 147 M CB 2.830 35.453 32.600 0.039 0.000 1.743 147 M HN 0.570 nan 8.290 nan 0.000 0.461 148 S N 0.229 115.931 115.700 0.002 0.000 2.727 148 S HA 0.825 5.295 4.470 -0.000 0.000 0.278 148 S C -2.128 172.461 174.600 -0.020 0.000 1.186 148 S CA -0.550 57.642 58.200 -0.014 0.000 0.836 148 S CB 1.659 64.846 63.200 -0.021 0.000 1.186 148 S HN 0.525 nan 8.310 nan 0.000 0.499 149 L N 0.000 121.208 121.223 -0.026 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 42.047 42.059 -0.021 0.000 0.961 149 L HN 0.000 nan 8.230 nan 0.000 0.502