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_G 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 0.000 174.541 174.600 -0.099 0.000 1.055 2 S CA 0.000 58.149 58.200 -0.085 0.000 1.107 2 S CB 0.000 63.144 63.200 -0.093 0.000 0.593 3 Q N 0.331 120.082 119.800 -0.082 0.000 2.364 3 Q HA 0.896 5.236 4.340 -0.000 0.000 0.204 3 Q C -0.530 175.417 176.000 -0.089 0.000 1.002 3 Q CA -0.909 54.844 55.803 -0.084 0.000 1.012 3 Q CB 1.155 29.862 28.738 -0.052 0.000 1.188 3 Q HN 0.673 nan 8.270 nan 0.000 0.522 4 T N -0.247 114.267 114.554 -0.066 0.000 3.012 4 T HA 0.405 4.755 4.350 -0.000 0.000 0.330 4 T C -1.369 173.345 174.700 0.024 0.000 1.321 4 T CA -0.630 61.446 62.100 -0.040 0.000 1.067 4 T CB 0.819 69.621 68.868 -0.111 0.000 1.235 4 T HN 0.360 nan 8.240 nan 0.000 0.479 5 I N 3.149 123.738 120.570 0.032 0.000 2.648 5 I HA 0.248 4.418 4.170 -0.000 0.000 0.284 5 I C 0.776 176.936 176.117 0.071 0.000 1.153 5 I CA 0.809 62.130 61.300 0.035 0.000 1.426 5 I CB 1.102 39.116 38.000 0.024 0.000 1.381 5 I HN 0.505 nan 8.210 nan 0.000 0.571 6 T N 5.889 120.466 114.554 0.039 0.000 2.792 6 T HA 0.521 4.871 4.350 -0.000 0.000 0.280 6 T C -0.571 174.063 174.700 -0.110 0.000 0.990 6 T CA -0.478 61.608 62.100 -0.023 0.000 0.960 6 T CB 1.353 70.209 68.868 -0.022 0.000 0.939 6 T HN 0.169 nan 8.240 nan 0.000 0.439 7 V N 3.735 123.560 119.914 -0.148 0.000 2.409 7 V HA 0.733 4.853 4.120 -0.000 0.000 0.291 7 V C 0.928 176.694 176.094 -0.546 0.000 1.020 7 V CA 0.443 62.615 62.300 -0.213 0.000 0.848 7 V CB 0.648 32.459 31.823 -0.019 0.000 0.990 7 V HN 1.270 nan 8.190 nan 0.000 0.430 8 G N 5.246 113.644 108.800 -0.669 0.000 2.552 8 G HA2 -0.117 3.842 3.960 -0.000 0.000 0.265 8 G HA3 -0.117 3.842 3.960 -0.000 0.000 0.265 8 G C -0.019 174.410 174.900 -0.785 0.000 1.234 8 G CA 0.042 44.532 45.100 -1.016 0.000 0.944 8 G HN 1.277 nan 8.290 nan 0.000 0.568 9 S N -1.070 114.133 115.700 -0.828 0.000 2.388 9 S HA 0.369 4.839 4.470 -0.000 0.000 0.279 9 S C -1.112 173.168 174.600 -0.533 0.000 0.987 9 S CA -0.417 57.479 58.200 -0.506 0.000 0.993 9 S CB 0.277 63.262 63.200 -0.358 0.000 1.207 9 S HN 0.701 nan 8.310 nan 0.000 0.425 10 W N 2.736 123.780 121.300 -0.426 0.000 2.361 10 W HA 0.609 5.269 4.660 -0.000 0.000 0.309 10 W C 0.777 177.073 176.519 -0.372 0.000 1.122 10 W CA 0.100 57.152 57.345 -0.487 0.000 1.208 10 W CB 1.319 30.186 29.460 -0.989 0.000 1.246 10 W HN 1.065 nan 8.180 nan 0.000 0.490 11 G N 1.229 110.006 108.800 -0.039 0.000 2.302 11 G HA2 0.261 4.221 3.960 -0.000 0.000 0.276 11 G HA3 0.261 4.221 3.960 -0.000 0.000 0.276 11 G C -0.721 174.160 174.900 -0.031 0.000 1.316 11 G CA -0.476 44.605 45.100 -0.032 0.000 0.988 11 G HN 0.673 nan 8.290 nan 0.000 0.479 12 G N -0.935 107.854 108.800 -0.018 0.000 2.613 12 G HA2 0.747 4.707 3.960 -0.000 0.000 0.303 12 G HA3 0.747 4.707 3.960 -0.000 0.000 0.303 12 G C -1.627 173.253 174.900 -0.032 0.000 1.312 12 G CA -0.405 44.688 45.100 -0.012 0.000 1.036 12 G HN 0.651 nan 8.290 nan 0.000 0.513 13 P HA 0.208 nan 4.420 nan 0.000 0.263 13 P C 0.713 178.006 177.300 -0.012 0.000 1.448 13 P CA -0.026 63.056 63.100 -0.029 0.000 0.983 13 P CB 0.739 32.423 31.700 -0.027 0.000 1.481 14 G N -0.245 108.557 108.800 0.005 0.000 2.543 14 G HA2 0.528 4.488 3.960 -0.000 0.000 0.290 14 G HA3 0.528 4.488 3.960 -0.000 0.000 0.290 14 G C 0.290 175.207 174.900 0.028 0.000 1.310 14 G CA 0.138 45.251 45.100 0.021 0.000 1.025 14 G HN 0.399 nan 8.290 nan 0.000 0.502 15 G N -0.759 108.069 108.800 0.046 0.000 2.750 15 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.228 15 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.228 15 G C -0.354 174.587 174.900 0.068 0.000 1.367 15 G CA 0.027 45.168 45.100 0.068 0.000 0.871 15 G HN 0.926 nan 8.290 nan 0.000 0.560 16 N N 0.378 119.142 118.700 0.106 0.000 2.417 16 N HA 0.553 5.293 4.740 -0.000 0.000 0.274 16 N C 0.608 176.198 175.510 0.134 0.000 0.987 16 N CA 0.145 53.259 53.050 0.107 0.000 0.912 16 N CB 1.511 40.068 38.487 0.118 0.000 1.177 16 N HN 0.986 nan 8.380 nan 0.000 0.490 17 G N 1.239 110.079 108.800 0.066 0.000 2.474 17 G HA2 0.203 4.163 3.960 -0.000 0.000 0.233 17 G HA3 0.203 4.163 3.960 -0.000 0.000 0.233 17 G C -0.798 174.189 174.900 0.145 0.000 1.278 17 G CA -0.006 45.101 45.100 0.012 0.000 0.861 17 G HN 0.666 nan 8.290 nan 0.000 0.567 18 W N 0.998 122.300 121.300 0.003 0.000 3.062 18 W HA 0.717 5.377 4.660 0.000 0.000 0.336 18 W C -1.848 174.718 176.519 0.078 0.000 1.224 18 W CA -1.803 55.569 57.345 0.046 0.000 1.159 18 W CB 1.654 31.093 29.460 -0.034 0.000 1.454 18 W HN 0.445 nan 8.180 nan 0.000 0.569 19 D N 1.187 121.958 120.400 0.619 0.000 2.616 19 D HA 0.158 4.798 4.640 -0.000 0.000 0.238 19 D C 0.014 176.681 176.300 0.613 0.000 1.354 19 D CA -0.261 54.037 54.000 0.496 0.000 0.970 19 D CB 1.689 42.655 40.800 0.277 0.000 1.369 19 D HN 0.690 nan 8.370 nan 0.000 0.585 20 E N 1.623 122.279 120.200 0.759 0.000 2.418 20 E HA 0.226 4.576 4.350 -0.000 0.000 0.197 20 E C 1.158 178.026 176.600 0.446 0.000 1.026 20 E CA 0.488 57.297 56.400 0.683 0.000 0.862 20 E CB 0.185 30.420 29.700 0.892 0.000 0.799 20 E HN 0.743 nan 8.360 nan 0.000 0.518 21 G N 1.205 110.165 108.800 0.267 0.000 2.725 21 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.220 21 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.220 21 G C -0.204 174.474 174.900 -0.369 0.000 1.357 21 G CA -0.298 44.707 45.100 -0.158 0.000 0.866 21 G HN 0.299 nan 8.290 nan 0.000 0.548 22 S N -0.802 114.482 115.700 -0.693 0.000 2.578 22 S HA 0.925 5.395 4.470 -0.000 0.000 0.301 22 S C -0.621 173.452 174.600 -0.878 0.000 1.091 22 S CA -0.439 57.403 58.200 -0.596 0.000 1.032 22 S CB 2.270 65.205 63.200 -0.441 0.000 1.064 22 S HN 1.027 nan 8.310 nan 0.000 0.508 23 Y N -0.790 119.318 120.300 -0.319 0.000 3.071 23 Y HA 0.443 4.993 4.550 -0.000 0.000 0.301 23 Y C 1.526 177.342 175.900 -0.140 0.000 1.657 23 Y CA -1.130 56.797 58.100 -0.287 0.000 1.078 23 Y CB 0.533 38.726 38.460 -0.445 0.000 1.465 23 Y HN 0.600 nan 8.280 nan 0.000 0.496 24 T N -0.390 114.234 114.554 0.117 0.000 3.044 24 T HA 0.477 4.827 4.350 -0.000 0.000 0.250 24 T C 0.265 175.072 174.700 0.179 0.000 1.081 24 T CA 0.735 62.902 62.100 0.111 0.000 1.040 24 T CB 0.096 69.038 68.868 0.124 0.000 0.962 24 T HN 0.903 nan 8.240 nan 0.000 0.506 25 G N 0.388 109.313 108.800 0.208 0.000 2.322 25 G HA2 0.510 4.470 3.960 -0.000 0.000 0.295 25 G HA3 0.510 4.470 3.960 -0.000 0.000 0.295 25 G C -2.197 172.848 174.900 0.243 0.000 1.369 25 G CA -1.019 44.243 45.100 0.271 0.000 0.821 25 G HN 0.192 nan 8.290 nan 0.000 0.536 26 I N 0.218 120.928 120.570 0.234 0.000 2.433 26 I HA 0.490 4.660 4.170 -0.000 0.000 0.292 26 I C 1.063 177.178 176.117 -0.003 0.000 1.001 26 I CA -0.725 60.658 61.300 0.139 0.000 1.119 26 I CB 2.438 40.566 38.000 0.214 0.000 1.289 26 I HN 0.620 nan 8.210 nan 0.000 0.438 27 R N 2.666 123.070 120.500 -0.160 0.000 2.164 27 R HA 0.240 4.580 4.340 -0.000 0.000 0.198 27 R C 0.136 176.341 176.300 -0.157 0.000 1.028 27 R CA 0.283 56.282 56.100 -0.168 0.000 1.083 27 R CB 0.688 30.835 30.300 -0.255 0.000 1.026 27 R HN 0.598 nan 8.270 nan 0.000 0.514 28 Q N 0.619 120.277 119.800 -0.236 0.000 2.327 28 Q HA 0.330 4.670 4.340 -0.000 0.000 0.265 28 Q C -1.776 174.001 176.000 -0.371 0.000 0.993 28 Q CA -0.420 55.218 55.803 -0.273 0.000 0.885 28 Q CB 1.866 30.470 28.738 -0.224 0.000 1.379 28 Q HN 0.066 nan 8.270 nan 0.000 0.408 29 I N 2.928 123.235 120.570 -0.439 0.000 2.404 29 I HA 0.332 4.502 4.170 -0.000 0.000 0.293 29 I C -0.668 175.155 176.117 -0.490 0.000 0.992 29 I CA -0.533 60.430 61.300 -0.562 0.000 1.149 29 I CB 1.930 39.514 38.000 -0.695 0.000 1.315 29 I HN 0.610 nan 8.210 nan 0.000 0.446 30 E N 7.350 127.257 120.200 -0.488 0.000 2.489 30 E HA 0.345 4.695 4.350 -0.000 0.000 0.232 30 E C -1.043 175.404 176.600 -0.255 0.000 0.990 30 E CA -0.603 55.604 56.400 -0.322 0.000 0.768 30 E CB 1.130 30.676 29.700 -0.258 0.000 1.270 30 E HN 0.375 nan 8.360 nan 0.000 0.423 31 L N -0.480 120.651 121.223 -0.153 0.000 2.397 31 L HA 0.763 5.103 4.340 -0.000 0.000 0.266 31 L C 0.219 177.140 176.870 0.085 0.000 1.040 31 L CA -0.715 54.150 54.840 0.042 0.000 0.800 31 L CB 0.969 43.162 42.059 0.223 0.000 1.324 31 L HN 0.252 nan 8.230 nan 0.000 0.469 32 S N -1.404 114.419 115.700 0.206 0.000 2.627 32 S HA 0.906 5.376 4.470 -0.000 0.000 0.283 32 S C -1.101 173.762 174.600 0.438 0.000 1.127 32 S CA -0.413 57.944 58.200 0.262 0.000 0.863 32 S CB 1.659 64.972 63.200 0.189 0.000 1.121 32 S HN 1.194 nan 8.310 nan 0.000 0.479 33 Y N -1.429 118.958 120.300 0.145 0.000 2.750 33 Y HA 0.788 5.338 4.550 -0.000 0.000 0.335 33 Y C -0.242 175.431 175.900 -0.378 0.000 1.252 33 Y CA -0.993 57.105 58.100 -0.003 0.000 1.064 33 Y CB 0.769 39.243 38.460 0.023 0.000 1.321 33 Y HN 0.809 nan 8.280 nan 0.000 0.451 34 K N -0.553 119.498 120.400 -0.581 0.000 3.037 34 K HA 0.141 4.461 4.320 -0.000 0.000 0.267 34 K C 0.749 177.186 176.600 -0.271 0.000 2.485 34 K CA 0.466 56.460 56.287 -0.488 0.000 1.453 34 K CB 0.270 32.351 32.500 -0.698 0.000 2.739 34 K HN 0.724 nan 8.250 nan 0.000 0.418 35 E N 0.565 120.520 120.200 -0.409 0.000 2.276 35 E HA 0.247 4.597 4.350 -0.000 0.000 0.193 35 E C -0.325 176.003 176.600 -0.452 0.000 0.983 35 E CA 0.437 56.628 56.400 -0.349 0.000 0.861 35 E CB 1.238 30.715 29.700 -0.371 0.000 0.817 35 E HN 0.307 nan 8.360 nan 0.000 0.485 36 A N -0.057 122.559 122.820 -0.341 0.000 2.530 36 A HA 0.543 4.863 4.320 -0.000 0.000 0.288 36 A C -1.107 176.548 177.584 0.118 0.000 1.172 36 A CA -0.738 51.210 52.037 -0.148 0.000 0.733 36 A CB 0.985 19.872 19.000 -0.188 0.000 1.320 36 A HN -0.022 nan 8.150 nan 0.000 0.419 37 I N 1.196 121.877 120.570 0.185 0.000 2.519 37 I HA 0.359 4.529 4.170 -0.000 0.000 0.287 37 I C 1.225 177.557 176.117 0.358 0.000 1.047 37 I CA 0.784 62.248 61.300 0.272 0.000 1.381 37 I CB 0.782 38.910 38.000 0.213 0.000 1.417 37 I HN 0.847 nan 8.210 nan 0.000 0.540 38 G N 4.453 113.508 108.800 0.425 0.000 2.529 38 G HA2 0.088 4.048 3.960 -0.000 0.000 0.220 38 G HA3 0.088 4.048 3.960 -0.000 0.000 0.220 38 G C 0.114 175.156 174.900 0.237 0.000 1.976 38 G CA -0.000 45.292 45.100 0.320 0.000 0.789 38 G HN 0.545 nan 8.290 nan 0.000 0.695 39 S N 0.001 115.814 115.700 0.188 0.000 2.579 39 S HA 0.478 4.948 4.470 -0.000 0.000 0.275 39 S C -1.135 173.605 174.600 0.233 0.000 1.345 39 S CA 0.138 58.425 58.200 0.144 0.000 1.031 39 S CB 0.832 64.068 63.200 0.061 0.000 0.892 39 S HN 0.325 nan 8.310 nan 0.000 0.529 40 F N 1.369 121.330 119.950 0.019 0.000 2.588 40 F HA 0.539 5.066 4.527 0.000 0.000 0.318 40 F C -0.556 175.199 175.800 -0.075 0.000 1.155 40 F CA -0.155 57.851 58.000 0.010 0.000 0.967 40 F CB 1.303 40.383 39.000 0.133 0.000 1.236 40 F HN 0.551 nan 8.300 nan 0.000 0.455 41 S N 3.144 118.430 115.700 -0.690 0.000 2.607 41 S HA 0.912 5.382 4.470 -0.000 0.000 0.273 41 S C -1.639 172.540 174.600 -0.700 0.000 1.148 41 S CA -0.822 57.045 58.200 -0.556 0.000 0.833 41 S CB 2.274 65.238 63.200 -0.393 0.000 1.130 41 S HN 0.490 nan 8.310 nan 0.000 0.470 42 V N 1.528 121.108 119.914 -0.556 0.000 3.012 42 V HA 0.548 4.668 4.120 -0.000 0.000 0.307 42 V C -1.335 174.389 176.094 -0.616 0.000 1.166 42 V CA -0.577 61.334 62.300 -0.649 0.000 0.974 42 V CB 1.994 33.372 31.823 -0.740 0.000 1.040 42 V HN 0.836 nan 8.190 nan 0.000 0.428 43 I N 3.528 123.776 120.570 -0.537 0.000 2.382 43 I HA 0.467 4.637 4.170 -0.000 0.000 0.285 43 I C -0.900 174.982 176.117 -0.392 0.000 1.007 43 I CA -0.366 60.706 61.300 -0.380 0.000 1.142 43 I CB 1.173 39.012 38.000 -0.269 0.000 1.289 43 I HN 0.545 nan 8.210 nan 0.000 0.453 44 Y N 3.295 123.471 120.300 -0.207 0.000 2.418 44 Y HA 0.287 4.837 4.550 -0.000 0.000 0.327 44 Y C 0.344 176.111 175.900 -0.222 0.000 1.309 44 Y CA -0.557 57.405 58.100 -0.230 0.000 1.423 44 Y CB 0.593 38.796 38.460 -0.429 0.000 1.423 44 Y HN 0.431 nan 8.280 nan 0.000 0.532 45 D N 0.969 121.347 120.400 -0.037 0.000 2.349 45 D HA 0.213 4.853 4.640 -0.000 0.000 0.232 45 D C -1.532 174.778 176.300 0.017 0.000 1.071 45 D CA -0.319 53.571 54.000 -0.183 0.000 0.832 45 D CB 0.577 41.071 40.800 -0.511 0.000 1.086 45 D HN 0.310 nan 8.370 nan 0.000 0.504 46 L N 4.992 126.250 121.223 0.057 0.000 2.313 46 L HA 0.408 4.748 4.340 -0.000 0.000 0.273 46 L C -0.474 176.429 176.870 0.056 0.000 1.028 46 L CA -0.205 54.667 54.840 0.055 0.000 0.871 46 L CB -0.670 41.401 42.059 0.020 0.000 1.242 46 L HN 0.698 nan 8.230 nan 0.000 0.434 47 N N 3.959 122.696 118.700 0.063 0.000 2.714 47 N HA -0.217 4.522 4.740 -0.000 0.000 0.253 47 N C 0.987 176.554 175.510 0.096 0.000 1.024 47 N CA 0.699 53.792 53.050 0.072 0.000 0.726 47 N CB -0.862 37.649 38.487 0.041 0.000 0.908 47 N HN 1.053 nan 8.380 nan 0.000 0.542 48 G N -1.027 107.858 108.800 0.141 0.000 2.162 48 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.260 48 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.260 48 G C -0.465 174.496 174.900 0.101 0.000 0.976 48 G CA 0.456 45.655 45.100 0.166 0.000 0.655 48 G HN 0.549 nan 8.290 nan 0.000 0.533 49 D N 0.846 121.286 120.400 0.066 0.000 2.593 49 D HA 0.495 5.135 4.640 -0.000 0.000 0.251 49 D C -2.002 174.325 176.300 0.046 0.000 1.140 49 D CA -1.441 52.593 54.000 0.057 0.000 0.855 49 D CB 2.455 43.304 40.800 0.082 0.000 1.267 49 D HN 0.056 nan 8.370 nan 0.000 0.532 50 P HA 0.070 nan 4.420 nan 0.000 0.266 50 P C -0.764 176.582 177.300 0.078 0.000 1.193 50 P CA -0.130 62.955 63.100 -0.025 0.000 0.770 50 P CB 0.449 32.112 31.700 -0.063 0.000 0.836 51 F N 1.599 121.498 119.950 -0.085 0.000 2.585 51 F HA 0.289 4.816 4.527 -0.000 0.000 0.319 51 F C -0.158 175.588 175.800 -0.090 0.000 1.165 51 F CA -0.711 57.257 58.000 -0.053 0.000 0.949 51 F CB 1.715 40.709 39.000 -0.009 0.000 1.218 51 F HN 0.207 nan 8.300 nan 0.000 0.453 52 S N 4.706 120.092 115.700 -0.523 0.000 2.481 52 S HA 0.468 4.938 4.470 -0.000 0.000 0.282 52 S C 0.625 175.047 174.600 -0.296 0.000 1.243 52 S CA 0.102 58.076 58.200 -0.376 0.000 1.078 52 S CB -0.339 62.645 63.200 -0.360 0.000 0.916 52 S HN 1.059 nan 8.310 nan 0.000 0.495 53 G N 5.365 114.124 108.800 -0.068 0.000 2.634 53 G HA2 0.440 4.400 3.960 -0.000 0.000 0.255 53 G HA3 0.440 4.400 3.960 -0.000 0.000 0.255 53 G C -2.798 172.074 174.900 -0.047 0.000 1.205 53 G CA -1.300 43.893 45.100 0.156 0.000 0.884 53 G HN 0.589 nan 8.290 nan 0.000 0.549 54 P HA 0.179 nan 4.420 nan 0.000 0.271 54 P C -0.397 176.532 177.300 -0.618 0.000 1.218 54 P CA -0.324 62.622 63.100 -0.258 0.000 0.780 54 P CB 0.625 32.222 31.700 -0.171 0.000 0.901 55 K N 2.462 122.534 120.400 -0.546 0.000 2.298 55 K HA 0.194 4.514 4.320 -0.000 0.000 0.280 55 K C 0.018 176.167 176.600 -0.752 0.000 1.032 55 K CA 0.051 56.005 56.287 -0.554 0.000 0.958 55 K CB 0.298 32.615 32.500 -0.305 0.000 0.978 55 K HN 0.591 nan 8.250 nan 0.000 0.472 56 H N 1.717 120.593 119.070 -0.323 0.000 2.736 56 H HA 0.194 4.750 4.556 -0.000 0.000 0.271 56 H C -0.505 174.734 175.328 -0.148 0.000 1.184 56 H CA -0.420 55.420 56.048 -0.347 0.000 1.378 56 H CB 0.715 29.993 29.762 -0.807 0.000 1.428 56 H HN 0.326 nan 8.280 nan 0.000 0.500 57 T N 1.714 116.259 114.554 -0.015 0.000 2.799 57 T HA 0.192 4.542 4.350 -0.000 0.000 0.286 57 T C 0.572 175.287 174.700 0.025 0.000 0.973 57 T CA -0.372 61.727 62.100 -0.002 0.000 1.035 57 T CB 1.619 70.459 68.868 -0.047 0.000 0.932 57 T HN 0.447 nan 8.240 nan 0.000 0.469 58 S N 2.001 117.715 115.700 0.024 0.000 2.508 58 S HA 0.324 4.794 4.470 -0.000 0.000 0.284 58 S C 1.060 175.626 174.600 -0.057 0.000 1.192 58 S CA -0.716 57.479 58.200 -0.008 0.000 1.070 58 S CB 0.858 64.044 63.200 -0.024 0.000 1.004 58 S HN 0.691 nan 8.310 nan 0.000 0.493 59 K N 2.931 123.290 120.400 -0.068 0.000 2.305 59 K HA 0.213 4.533 4.320 -0.000 0.000 0.199 59 K C 0.241 176.772 176.600 -0.115 0.000 1.047 59 K CA 0.236 56.481 56.287 -0.070 0.000 0.976 59 K CB -0.209 32.264 32.500 -0.046 0.000 0.765 59 K HN 0.645 nan 8.250 nan 0.000 0.474 60 L N 3.015 124.113 121.223 -0.207 0.000 2.536 60 L HA -0.018 4.322 4.340 -0.000 0.000 0.294 60 L C -1.718 175.009 176.870 -0.238 0.000 1.257 60 L CA -0.939 53.719 54.840 -0.304 0.000 0.850 60 L CB -0.365 41.271 42.059 -0.705 0.000 1.105 60 L HN 0.018 nan 8.230 nan 0.000 0.517 61 P HA 0.076 nan 4.420 nan 0.000 0.230 61 P C -0.944 176.476 177.300 0.200 0.000 1.791 61 P CA 0.054 63.177 63.100 0.037 0.000 1.020 61 P CB -0.081 31.652 31.700 0.055 0.000 1.977 62 Y N 0.875 121.169 120.300 -0.010 0.000 2.458 62 Y HA 0.472 5.022 4.550 -0.000 0.000 0.322 62 Y C 1.356 177.184 175.900 -0.120 0.000 1.259 62 Y CA -1.790 56.280 58.100 -0.050 0.000 1.302 62 Y CB 0.396 38.853 38.460 -0.005 0.000 1.314 62 Y HN 0.043 nan 8.280 nan 0.000 0.509 63 K N 1.208 121.518 120.400 -0.149 0.000 2.258 63 K HA 0.444 4.764 4.320 -0.000 0.000 0.284 63 K C -0.431 176.066 176.600 -0.172 0.000 1.051 63 K CA -0.665 55.483 56.287 -0.231 0.000 0.923 63 K CB -0.609 31.652 32.500 -0.398 0.000 1.046 63 K HN 0.705 nan 8.250 nan 0.000 0.474 64 N N -0.084 118.596 118.700 -0.032 0.000 2.483 64 N HA 0.539 5.279 4.740 -0.000 0.000 0.269 64 N C -0.592 174.965 175.510 0.079 0.000 1.209 64 N CA -0.479 52.590 53.050 0.032 0.000 0.969 64 N CB 1.870 40.362 38.487 0.008 0.000 1.173 64 N HN 0.500 nan 8.380 nan 0.000 0.475 65 V N -1.737 118.211 119.914 0.056 0.000 3.012 65 V HA 0.821 4.941 4.120 -0.000 0.000 0.307 65 V C -1.434 174.625 176.094 -0.059 0.000 1.166 65 V CA -0.623 61.700 62.300 0.039 0.000 0.974 65 V CB 1.392 33.196 31.823 -0.032 0.000 1.040 65 V HN 0.760 nan 8.190 nan 0.000 0.428 66 K N 5.433 125.804 120.400 -0.048 0.000 2.324 66 K HA 0.865 5.184 4.320 -0.000 0.000 0.253 66 K C -1.045 175.478 176.600 -0.129 0.000 0.932 66 K CA -0.409 55.811 56.287 -0.112 0.000 0.799 66 K CB 1.771 34.222 32.500 -0.083 0.000 1.154 66 K HN 0.837 nan 8.250 nan 0.000 0.425 67 I N 2.688 123.099 120.570 -0.265 0.000 2.354 67 I HA 0.261 4.431 4.170 -0.000 0.000 0.286 67 I C -0.324 175.551 176.117 -0.402 0.000 1.007 67 I CA -0.719 60.313 61.300 -0.447 0.000 1.167 67 I CB 1.709 39.294 38.000 -0.692 0.000 1.320 67 I HN 0.724 nan 8.210 nan 0.000 0.458 68 E N 6.610 126.655 120.200 -0.259 0.000 2.109 68 E HA 0.471 4.821 4.350 -0.000 0.000 0.278 68 E C -0.916 175.617 176.600 -0.112 0.000 0.954 68 E CA -0.479 55.831 56.400 -0.150 0.000 0.779 68 E CB 1.651 31.320 29.700 -0.051 0.000 1.093 68 E HN 0.474 nan 8.360 nan 0.000 0.401 69 L N 3.390 124.554 121.223 -0.097 0.000 2.350 69 L HA 0.300 4.640 4.340 -0.000 0.000 0.275 69 L C 0.293 177.217 176.870 0.089 0.000 1.099 69 L CA -0.604 54.237 54.840 0.002 0.000 0.808 69 L CB 0.749 42.822 42.059 0.022 0.000 1.149 69 L HN 0.312 nan 8.230 nan 0.000 0.442 70 K N 3.343 123.815 120.400 0.119 0.000 2.155 70 K HA 0.125 4.445 4.320 -0.000 0.000 0.240 70 K C -0.505 176.207 176.600 0.187 0.000 1.193 70 K CA -0.060 56.304 56.287 0.129 0.000 1.104 70 K CB -0.357 32.199 32.500 0.094 0.000 1.558 70 K HN 0.241 nan 8.250 nan 0.000 0.313 71 F N 3.199 123.187 119.950 0.063 0.000 2.418 71 F HA 0.281 4.808 4.527 -0.000 0.000 0.341 71 F C -1.151 174.696 175.800 0.079 0.000 1.120 71 F CA -1.964 56.090 58.000 0.090 0.000 1.232 71 F CB 0.845 39.893 39.000 0.080 0.000 1.175 71 F HN 0.366 nan 8.300 nan 0.000 0.569 72 P HA 0.067 nan 4.420 nan 0.000 0.267 72 P C 0.337 177.528 177.300 -0.181 0.000 1.289 72 P CA 0.524 63.051 63.100 -0.954 0.000 0.866 72 P CB 0.034 31.046 31.700 -1.147 0.000 1.309 73 D N 0.661 121.021 120.400 -0.066 0.000 2.310 73 D HA -0.110 4.530 4.640 -0.000 0.000 0.212 73 D C 0.556 176.909 176.300 0.088 0.000 0.965 73 D CA 0.616 54.641 54.000 0.041 0.000 0.879 73 D CB 0.257 41.065 40.800 0.012 0.000 0.921 73 D HN 0.282 nan 8.370 nan 0.000 0.510 74 E N -0.449 119.811 120.200 0.100 0.000 2.234 74 E HA 0.409 4.759 4.350 -0.000 0.000 0.266 74 E C -1.334 175.339 176.600 0.121 0.000 0.877 74 E CA -0.864 55.535 56.400 -0.002 0.000 0.758 74 E CB 0.905 30.625 29.700 0.034 0.000 1.170 74 E HN 0.115 nan 8.360 nan 0.000 0.415 75 F N 1.547 121.566 119.950 0.115 0.000 2.645 75 F HA 0.456 4.983 4.527 -0.000 0.000 0.310 75 F C -1.553 174.336 175.800 0.148 0.000 1.102 75 F CA -1.550 56.535 58.000 0.142 0.000 0.952 75 F CB 0.392 39.473 39.000 0.135 0.000 1.326 75 F HN 0.194 nan 8.300 nan 0.000 0.456 76 L N 2.371 123.805 121.223 0.351 0.000 2.559 76 L HA 0.113 4.453 4.340 -0.000 0.000 0.274 76 L C 1.130 178.189 176.870 0.316 0.000 1.205 76 L CA 0.591 55.611 54.840 0.301 0.000 0.907 76 L CB 0.004 42.277 42.059 0.356 0.000 1.153 76 L HN 0.977 nan 8.230 nan 0.000 0.490 77 E N 0.924 121.242 120.200 0.196 0.000 2.526 77 E HA 0.191 4.541 4.350 -0.000 0.000 0.208 77 E C 0.155 176.845 176.600 0.150 0.000 0.997 77 E CA -0.176 56.340 56.400 0.194 0.000 0.961 77 E CB 0.669 30.432 29.700 0.106 0.000 1.030 77 E HN 0.377 nan 8.360 nan 0.000 0.483 78 S N 0.157 115.946 115.700 0.149 0.000 2.533 78 S HA 0.498 4.968 4.470 -0.000 0.000 0.271 78 S C -1.691 172.959 174.600 0.082 0.000 1.143 78 S CA -0.611 57.636 58.200 0.079 0.000 0.891 78 S CB 2.077 65.292 63.200 0.026 0.000 1.105 78 S HN 0.052 nan 8.310 nan 0.000 0.468 79 V N 3.894 123.790 119.914 -0.031 0.000 2.612 79 V HA 0.810 4.930 4.120 -0.000 0.000 0.301 79 V C -0.484 175.303 176.094 -0.512 0.000 1.059 79 V CA -0.305 61.911 62.300 -0.139 0.000 0.886 79 V CB 1.593 33.495 31.823 0.133 0.000 1.007 79 V HN 1.085 nan 8.190 nan 0.000 0.426 80 S N 3.097 118.292 115.700 -0.842 0.000 2.588 80 S HA 1.025 5.495 4.470 -0.000 0.000 0.275 80 S C -0.378 173.306 174.600 -1.527 0.000 1.130 80 S CA 0.007 57.380 58.200 -1.379 0.000 0.855 80 S CB 2.524 65.245 63.200 -0.798 0.000 1.116 80 S HN 1.518 nan 8.310 nan 0.000 0.472 81 G N 0.162 107.848 108.800 -1.856 0.000 2.494 81 G HA2 0.572 4.532 3.960 -0.000 0.000 0.308 81 G HA3 0.572 4.532 3.960 -0.000 0.000 0.308 81 G C -2.557 172.081 174.900 -0.436 0.000 1.263 81 G CA -0.619 43.998 45.100 -0.806 0.000 0.840 81 G HN 0.672 nan 8.290 nan 0.000 0.479 82 Y N -0.807 119.530 120.300 0.062 0.000 2.457 82 Y HA 0.682 5.232 4.550 -0.000 0.000 0.343 82 Y C -0.046 175.937 175.900 0.139 0.000 0.994 82 Y CA -0.544 57.632 58.100 0.126 0.000 1.031 82 Y CB 2.995 41.495 38.460 0.066 0.000 1.246 82 Y HN 0.510 nan 8.280 nan 0.000 0.449 83 T N 2.372 117.110 114.554 0.306 0.000 2.815 83 T HA 0.747 5.097 4.350 -0.000 0.000 0.289 83 T C -0.504 174.299 174.700 0.171 0.000 1.000 83 T CA -0.533 61.684 62.100 0.195 0.000 0.958 83 T CB 0.495 69.449 68.868 0.143 0.000 0.944 83 T HN 0.911 nan 8.240 nan 0.000 0.442 84 G N 4.819 113.698 108.800 0.131 0.000 2.718 84 G HA2 0.706 4.666 3.960 -0.000 0.000 0.295 84 G HA3 0.706 4.666 3.960 -0.000 0.000 0.295 84 G C -3.249 171.723 174.900 0.120 0.000 1.421 84 G CA -1.291 43.878 45.100 0.114 0.000 0.902 84 G HN 0.456 nan 8.290 nan 0.000 0.501 85 P HA 0.280 nan 4.420 nan 0.000 0.272 85 P C -1.198 176.258 177.300 0.260 0.000 1.230 85 P CA -0.299 62.897 63.100 0.160 0.000 0.788 85 P CB 1.136 32.909 31.700 0.121 0.000 0.949 86 F N 1.447 121.437 119.950 0.065 0.000 2.426 86 F HA 0.291 4.818 4.527 -0.000 0.000 0.348 86 F C 1.069 176.904 175.800 0.059 0.000 1.124 86 F CA -0.825 57.217 58.000 0.071 0.000 1.008 86 F CB 1.141 40.198 39.000 0.094 0.000 1.139 86 F HN 0.186 nan 8.300 nan 0.000 0.452 87 S N 3.359 119.120 115.700 0.102 0.000 2.486 87 S HA 0.101 4.571 4.470 -0.000 0.000 0.220 87 S C 2.045 176.481 174.600 -0.274 0.000 1.011 87 S CA 0.676 58.833 58.200 -0.073 0.000 0.921 87 S CB 0.112 63.327 63.200 0.025 0.000 0.785 87 S HN 0.736 nan 8.310 nan 0.000 0.517 88 A N 1.770 124.227 122.820 -0.604 0.000 1.902 88 A HA 0.009 4.329 4.320 -0.000 0.000 0.217 88 A C 1.409 178.702 177.584 -0.486 0.000 1.181 88 A CA 1.140 52.864 52.037 -0.523 0.000 0.623 88 A CB -0.515 18.168 19.000 -0.528 0.000 0.818 88 A HN 0.511 nan 8.150 nan 0.000 0.443 89 L N -3.407 117.443 121.223 -0.622 0.000 3.034 89 L HA 0.731 5.071 4.340 -0.000 0.000 0.245 89 L C 0.574 177.342 176.870 -0.170 0.000 1.295 89 L CA 0.023 54.699 54.840 -0.273 0.000 1.068 89 L CB -0.640 41.321 42.059 -0.164 0.000 1.426 89 L HN 0.394 nan 8.230 nan 0.000 0.531 90 A N -0.386 122.324 122.820 -0.183 0.000 1.702 90 A HA -0.127 4.193 4.320 -0.000 0.000 0.229 90 A C 0.418 177.983 177.584 -0.033 0.000 1.240 90 A CA 1.451 53.437 52.037 -0.084 0.000 0.725 90 A CB -1.478 17.488 19.000 -0.058 0.000 1.188 90 A HN 0.632 nan 8.150 nan 0.000 0.251 91 T N 3.738 118.294 114.554 0.003 0.000 2.928 91 T HA 0.670 5.020 4.350 -0.000 0.000 0.296 91 T C -1.309 173.424 174.700 0.055 0.000 1.000 91 T CA -0.797 61.327 62.100 0.040 0.000 0.989 91 T CB 1.414 70.329 68.868 0.078 0.000 1.005 91 T HN 0.301 nan 8.240 nan 0.000 0.442 92 P HA 0.082 nan 4.420 nan 0.000 0.219 92 P C 0.677 178.008 177.300 0.053 0.000 1.154 92 P CA 0.512 63.639 63.100 0.043 0.000 0.826 92 P CB -0.288 31.431 31.700 0.031 0.000 0.795 93 T N -1.879 112.707 114.554 0.053 0.000 2.910 93 T HA 0.369 4.719 4.350 -0.000 0.000 0.293 93 T C -2.620 172.125 174.700 0.075 0.000 1.015 93 T CA -2.075 60.057 62.100 0.054 0.000 1.094 93 T CB 0.259 69.151 68.868 0.040 0.000 0.968 93 T HN -0.136 nan 8.240 nan 0.000 0.521 94 P HA 0.351 nan 4.420 nan 0.000 0.268 94 P C -0.762 176.591 177.300 0.088 0.000 1.208 94 P CA -0.383 62.768 63.100 0.084 0.000 0.777 94 P CB 0.495 32.236 31.700 0.068 0.000 0.875 95 V N 1.037 121.013 119.914 0.103 0.000 3.181 95 V HA 0.313 4.432 4.120 -0.000 0.000 0.308 95 V C -0.419 175.729 176.094 0.089 0.000 1.214 95 V CA -0.974 61.388 62.300 0.103 0.000 1.053 95 V CB 2.484 34.403 31.823 0.161 0.000 1.069 95 V HN 0.397 nan 8.190 nan 0.000 0.441 96 V N 2.508 122.472 119.914 0.083 0.000 2.372 96 V HA 0.409 4.529 4.120 -0.000 0.000 0.261 96 V C 1.207 177.352 176.094 0.086 0.000 1.055 96 V CA -0.011 62.345 62.300 0.093 0.000 0.930 96 V CB 0.741 32.613 31.823 0.083 0.000 1.031 96 V HN 0.817 nan 8.190 nan 0.000 0.479 97 R N 3.737 124.282 120.500 0.075 0.000 2.062 97 R HA 0.118 4.458 4.340 -0.000 0.000 0.231 97 R C 1.135 177.455 176.300 0.033 0.000 1.136 97 R CA 1.405 57.501 56.100 -0.006 0.000 0.948 97 R CB -0.512 29.777 30.300 -0.017 0.000 0.845 97 R HN 0.758 nan 8.270 nan 0.000 0.430 98 S N -0.546 115.219 115.700 0.108 0.000 2.570 98 S HA 0.626 5.096 4.470 -0.000 0.000 0.286 98 S C -1.653 172.995 174.600 0.079 0.000 1.099 98 S CA -0.693 57.565 58.200 0.097 0.000 0.913 98 S CB 1.091 64.370 63.200 0.132 0.000 1.085 98 S HN 0.004 nan 8.310 nan 0.000 0.480 99 L N 2.873 124.103 121.223 0.011 0.000 2.470 99 L HA 0.652 4.992 4.340 -0.000 0.000 0.268 99 L C -0.608 176.109 176.870 -0.255 0.000 0.964 99 L CA 0.092 54.844 54.840 -0.146 0.000 0.839 99 L CB 1.992 44.015 42.059 -0.060 0.000 1.276 99 L HN 0.836 nan 8.230 nan 0.000 0.403 100 T N 2.948 117.223 114.554 -0.465 0.000 2.890 100 T HA 0.631 4.981 4.350 -0.000 0.000 0.295 100 T C -0.808 173.640 174.700 -0.420 0.000 0.993 100 T CA -0.263 61.627 62.100 -0.350 0.000 0.979 100 T CB 0.061 68.797 68.868 -0.221 0.000 0.967 100 T HN 0.141 nan 8.240 nan 0.000 0.441 101 F N 3.106 123.138 119.950 0.137 0.000 2.394 101 F HA 0.680 5.207 4.527 -0.000 0.000 0.340 101 F C 0.623 176.541 175.800 0.196 0.000 1.105 101 F CA -0.857 57.248 58.000 0.175 0.000 1.124 101 F CB 1.563 40.702 39.000 0.232 0.000 1.145 101 F HN 0.477 nan 8.300 nan 0.000 0.505 102 K N 1.193 121.775 120.400 0.303 0.000 2.371 102 K HA 0.570 4.890 4.320 -0.000 0.000 0.251 102 K C -0.521 176.202 176.600 0.206 0.000 0.934 102 K CA -0.548 55.864 56.287 0.208 0.000 0.798 102 K CB 1.639 34.189 32.500 0.082 0.000 1.204 102 K HN 0.760 nan 8.250 nan 0.000 0.427 103 T N -0.587 114.068 114.554 0.169 0.000 2.950 103 T HA 0.229 4.579 4.350 -0.000 0.000 0.288 103 T C 0.855 175.521 174.700 -0.057 0.000 1.035 103 T CA -0.475 61.669 62.100 0.074 0.000 1.028 103 T CB 1.107 70.047 68.868 0.121 0.000 1.109 103 T HN 0.743 nan 8.240 nan 0.000 0.514 104 N N 0.168 118.717 118.700 -0.251 0.000 2.453 104 N HA -0.076 4.664 4.740 -0.000 0.000 0.183 104 N C 1.184 176.598 175.510 -0.159 0.000 1.041 104 N CA 0.242 53.132 53.050 -0.267 0.000 0.900 104 N CB -0.178 37.979 38.487 -0.550 0.000 0.961 104 N HN 0.321 nan 8.380 nan 0.000 0.443 105 K N -0.076 120.253 120.400 -0.119 0.000 2.569 105 K HA 0.172 4.492 4.320 -0.000 0.000 0.193 105 K C 1.099 177.675 176.600 -0.039 0.000 1.026 105 K CA 0.468 56.719 56.287 -0.060 0.000 1.093 105 K CB -0.415 32.070 32.500 -0.026 0.000 0.849 105 K HN 0.436 nan 8.250 nan 0.000 0.509 106 G N 0.606 109.381 108.800 -0.041 0.000 2.179 106 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.260 106 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.260 106 G C -0.019 174.848 174.900 -0.055 0.000 0.977 106 G CA 0.202 45.278 45.100 -0.040 0.000 0.641 106 G HN 0.358 nan 8.290 nan 0.000 0.533 107 R N 0.757 121.227 120.500 -0.051 0.000 2.390 107 R HA 0.563 4.903 4.340 -0.000 0.000 0.291 107 R C 0.385 176.582 176.300 -0.171 0.000 1.070 107 R CA 0.608 56.618 56.100 -0.150 0.000 1.014 107 R CB 1.115 31.330 30.300 -0.142 0.000 1.007 107 R HN 0.305 nan 8.270 nan 0.000 0.466 108 T N 1.411 115.780 114.554 -0.308 0.000 2.848 108 T HA 0.545 4.895 4.350 -0.000 0.000 0.285 108 T C -0.920 173.576 174.700 -0.339 0.000 0.995 108 T CA -0.687 61.310 62.100 -0.172 0.000 0.970 108 T CB 0.610 69.413 68.868 -0.108 0.000 0.976 108 T HN 0.290 nan 8.240 nan 0.000 0.441 109 F N 2.738 122.733 119.950 0.075 0.000 2.469 109 F HA 0.755 5.282 4.527 -0.000 0.000 0.332 109 F C 1.274 177.000 175.800 -0.123 0.000 1.103 109 F CA 0.444 58.506 58.000 0.104 0.000 0.979 109 F CB 1.858 41.060 39.000 0.336 0.000 1.137 109 F HN 1.260 nan 8.300 nan 0.000 0.463 110 G N 2.951 111.342 108.800 -0.681 0.000 2.660 110 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.247 110 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.247 110 G C -3.018 171.540 174.900 -0.570 0.000 1.328 110 G CA -1.484 42.827 45.100 -1.315 0.000 0.884 110 G HN 0.514 nan 8.290 nan 0.000 0.531 111 P HA 0.269 nan 4.420 nan 0.000 0.261 111 P C -1.108 175.900 177.300 -0.486 0.000 1.173 111 P CA 0.680 63.571 63.100 -0.349 0.000 0.760 111 P CB -0.019 31.576 31.700 -0.175 0.000 0.783 112 Y N 2.118 122.281 120.300 -0.230 0.000 2.376 112 Y HA 0.571 5.121 4.550 -0.000 0.000 0.326 112 Y C 1.151 176.874 175.900 -0.294 0.000 0.970 112 Y CA 0.198 57.992 58.100 -0.510 0.000 1.248 112 Y CB 1.518 39.599 38.460 -0.632 0.000 1.117 112 Y HN 0.866 nan 8.280 nan 0.000 0.476 113 G N 2.113 110.920 108.800 0.012 0.000 2.434 113 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.671 113 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.671 113 G C -1.673 173.218 174.900 -0.015 0.000 1.280 113 G CA -1.310 43.827 45.100 0.063 0.000 0.975 113 G HN 0.358 nan 8.290 nan 0.000 0.510 114 D N 0.960 121.314 120.400 -0.077 0.000 2.312 114 D HA 0.431 5.071 4.640 -0.000 0.000 0.252 114 D C 0.672 176.870 176.300 -0.170 0.000 1.150 114 D CA 0.154 54.083 54.000 -0.119 0.000 0.870 114 D CB 1.123 41.837 40.800 -0.144 0.000 1.153 114 D HN 0.426 nan 8.370 nan 0.000 0.457 115 E N 2.217 122.261 120.200 -0.261 0.000 2.346 115 E HA 0.054 4.404 4.350 -0.000 0.000 0.317 115 E C -0.249 175.796 176.600 -0.925 0.000 1.404 115 E CA -0.157 55.886 56.400 -0.595 0.000 1.534 115 E CB -0.068 29.373 29.700 -0.431 0.000 1.309 115 E HN 0.451 nan 8.360 nan 0.000 0.499 116 E N 0.350 120.197 120.200 -0.588 0.000 2.234 116 E HA 0.652 5.002 4.350 -0.000 0.000 0.266 116 E C 0.301 176.805 176.600 -0.160 0.000 0.877 116 E CA -0.928 55.237 56.400 -0.391 0.000 0.758 116 E CB 1.942 31.531 29.700 -0.186 0.000 1.170 116 E HN 0.213 nan 8.360 nan 0.000 0.415 117 G N 1.571 110.364 108.800 -0.011 0.000 2.255 117 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.216 117 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.216 117 G C -0.856 174.251 174.900 0.345 0.000 1.307 117 G CA -0.382 44.827 45.100 0.181 0.000 1.162 117 G HN 0.696 nan 8.290 nan 0.000 0.494 118 T N 0.288 115.025 114.554 0.305 0.000 2.728 118 T HA 0.525 4.875 4.350 -0.000 0.000 0.296 118 T C 0.150 174.986 174.700 0.227 0.000 0.940 118 T CA -0.154 62.097 62.100 0.251 0.000 1.013 118 T CB 0.013 68.983 68.868 0.170 0.000 0.912 118 T HN 0.788 nan 8.240 nan 0.000 0.484 119 Y N 5.515 125.780 120.300 -0.058 0.000 2.394 119 Y HA 0.423 4.973 4.550 -0.000 0.000 0.351 119 Y C -0.338 175.472 175.900 -0.150 0.000 1.272 119 Y CA -0.711 57.163 58.100 -0.376 0.000 1.508 119 Y CB 0.358 38.620 38.460 -0.330 0.000 1.369 119 Y HN 0.677 nan 8.280 nan 0.000 0.639 120 F N 3.469 122.788 119.950 -1.052 0.000 2.670 120 F HA 0.386 4.913 4.527 -0.000 0.000 0.332 120 F C -2.295 172.720 175.800 -1.309 0.000 1.179 120 F CA -1.298 56.118 58.000 -0.973 0.000 1.076 120 F CB 0.564 39.007 39.000 -0.929 0.000 1.322 120 F HN 0.397 nan 8.300 nan 0.000 0.515 121 N N 4.775 122.896 118.700 -0.965 0.000 2.480 121 N HA 0.527 5.267 4.740 -0.000 0.000 0.289 121 N C -2.419 172.850 175.510 -0.401 0.000 1.073 121 N CA -0.517 52.035 53.050 -0.830 0.000 0.885 121 N CB 1.930 40.039 38.487 -0.630 0.000 1.421 121 N HN 0.894 nan 8.380 nan 0.000 0.503 122 L N 5.780 126.809 121.223 -0.324 0.000 2.387 122 L HA 0.662 5.002 4.340 -0.000 0.000 0.259 122 L C -2.521 174.331 176.870 -0.030 0.000 1.050 122 L CA -1.732 53.054 54.840 -0.091 0.000 0.922 122 L CB 0.902 42.958 42.059 -0.006 0.000 1.280 122 L HN 0.456 nan 8.230 nan 0.000 0.449 123 P HA 0.296 nan 4.420 nan 0.000 0.284 123 P C -0.651 176.686 177.300 0.062 0.000 1.253 123 P CA -0.128 62.984 63.100 0.019 0.000 0.800 123 P CB 1.559 33.266 31.700 0.011 0.000 0.961 124 I N 2.697 123.320 120.570 0.089 0.000 2.330 124 I HA 0.179 4.349 4.170 -0.000 0.000 0.289 124 I C 1.566 177.747 176.117 0.105 0.000 1.001 124 I CA -0.185 61.181 61.300 0.109 0.000 1.193 124 I CB 1.553 39.642 38.000 0.148 0.000 1.345 124 I HN 0.388 nan 8.210 nan 0.000 0.461 125 E N 4.150 124.402 120.200 0.086 0.000 2.190 125 E HA 0.011 4.361 4.350 -0.000 0.000 0.191 125 E C 0.013 176.664 176.600 0.085 0.000 0.978 125 E CA 0.461 56.908 56.400 0.078 0.000 0.839 125 E CB 0.472 30.206 29.700 0.058 0.000 0.787 125 E HN 0.619 nan 8.360 nan 0.000 0.473 126 N N -0.936 117.810 118.700 0.077 0.000 2.578 126 N HA 0.366 5.106 4.740 -0.000 0.000 0.282 126 N C -1.096 174.441 175.510 0.046 0.000 1.119 126 N CA 0.248 53.335 53.050 0.061 0.000 0.948 126 N CB 1.745 40.258 38.487 0.043 0.000 1.546 126 N HN 0.161 nan 8.380 nan 0.000 0.525 127 G N 1.092 109.910 108.800 0.029 0.000 2.353 127 G HA2 0.271 4.231 3.960 -0.000 0.000 0.308 127 G HA3 0.271 4.231 3.960 -0.000 0.000 0.308 127 G C -2.509 172.389 174.900 -0.002 0.000 1.418 127 G CA -0.876 44.231 45.100 0.011 0.000 0.966 127 G HN 0.379 nan 8.290 nan 0.000 0.638 128 L N -0.059 121.157 121.223 -0.011 0.000 2.309 128 L HA 0.675 5.015 4.340 -0.000 0.000 0.261 128 L C 0.372 177.279 176.870 0.061 0.000 1.021 128 L CA -1.040 53.795 54.840 -0.009 0.000 0.823 128 L CB 1.779 43.792 42.059 -0.076 0.000 1.366 128 L HN 0.627 nan 8.230 nan 0.000 0.423 129 I N 1.498 122.133 120.570 0.108 0.000 2.331 129 I HA 0.231 4.401 4.170 -0.000 0.000 0.292 129 I C 0.515 176.680 176.117 0.079 0.000 0.998 129 I CA -0.206 61.142 61.300 0.080 0.000 1.267 129 I CB 1.877 39.941 38.000 0.106 0.000 1.386 129 I HN 0.196 nan 8.210 nan 0.000 0.476 130 V N 5.374 125.323 119.914 0.058 0.000 3.253 130 V HA 0.463 4.583 4.120 -0.000 0.000 0.320 130 V C 0.426 176.584 176.094 0.106 0.000 1.442 130 V CA 0.210 62.566 62.300 0.092 0.000 1.097 130 V CB 0.539 32.389 31.823 0.046 0.000 1.008 130 V HN 1.000 nan 8.190 nan 0.000 0.463 131 G N -0.332 108.509 108.800 0.069 0.000 2.340 131 G HA2 0.396 4.356 3.960 -0.000 0.000 0.300 131 G HA3 0.396 4.356 3.960 -0.000 0.000 0.300 131 G C -1.758 173.146 174.900 0.007 0.000 1.488 131 G CA -0.610 44.616 45.100 0.209 0.000 0.878 131 G HN -0.095 nan 8.290 nan 0.000 0.618 132 F N 0.475 120.831 119.950 0.676 0.000 2.507 132 F HA 0.728 5.255 4.527 -0.000 0.000 0.325 132 F C 0.350 176.441 175.800 0.485 0.000 1.116 132 F CA -0.791 57.541 58.000 0.552 0.000 0.930 132 F CB 2.842 42.301 39.000 0.765 0.000 1.146 132 F HN 0.569 nan 8.300 nan 0.000 0.447 133 K N 1.649 122.193 120.400 0.240 0.000 2.203 133 K HA 0.912 5.232 4.320 -0.000 0.000 0.251 133 K C -0.368 175.845 176.600 -0.647 0.000 0.944 133 K CA -0.399 55.791 56.287 -0.161 0.000 0.829 133 K CB 1.999 34.335 32.500 -0.272 0.000 1.125 133 K HN 0.784 nan 8.250 nan 0.000 0.430 134 G N 2.052 109.845 108.800 -1.678 0.000 2.772 134 G HA2 0.558 4.518 3.960 -0.000 0.000 0.284 134 G HA3 0.558 4.518 3.960 -0.000 0.000 0.284 134 G C -1.459 172.587 174.900 -1.424 0.000 1.217 134 G CA -0.865 43.108 45.100 -1.878 0.000 0.831 134 G HN 0.509 nan 8.290 nan 0.000 0.523 135 R N -0.801 119.097 120.500 -1.003 0.000 2.633 135 R HA 0.553 4.893 4.340 -0.000 0.000 0.256 135 R C -1.846 174.505 176.300 0.085 0.000 1.131 135 R CA -0.483 55.459 56.100 -0.263 0.000 0.994 135 R CB 2.169 32.358 30.300 -0.185 0.000 1.261 135 R HN 0.565 nan 8.270 nan 0.000 0.446 136 T N 0.672 115.421 114.554 0.326 0.000 2.912 136 T HA 0.577 4.927 4.350 -0.000 0.000 0.299 136 T C 0.070 174.896 174.700 0.210 0.000 1.052 136 T CA -0.324 61.985 62.100 0.348 0.000 0.996 136 T CB 2.017 71.153 68.868 0.446 0.000 1.070 136 T HN 0.741 nan 8.240 nan 0.000 0.465 137 G N 0.712 109.605 108.800 0.155 0.000 2.474 137 G HA2 0.179 4.139 3.960 -0.000 0.000 0.182 137 G HA3 0.179 4.139 3.960 -0.000 0.000 0.182 137 G C 0.434 175.389 174.900 0.092 0.000 1.702 137 G CA 0.070 45.236 45.100 0.110 0.000 0.708 137 G HN 0.595 nan 8.290 nan 0.000 0.753 138 D N 0.121 120.570 120.400 0.083 0.000 2.324 138 D HA 0.203 4.843 4.640 -0.000 0.000 0.212 138 D C 1.226 177.563 176.300 0.063 0.000 0.984 138 D CA 0.581 54.612 54.000 0.053 0.000 0.885 138 D CB 0.770 41.596 40.800 0.044 0.000 0.996 138 D HN 0.368 nan 8.370 nan 0.000 0.505 139 L N -2.402 118.893 121.223 0.119 0.000 2.461 139 L HA 0.496 4.836 4.340 -0.000 0.000 0.242 139 L C -1.016 175.971 176.870 0.195 0.000 1.143 139 L CA -1.101 53.833 54.840 0.156 0.000 0.984 139 L CB 1.248 43.435 42.059 0.214 0.000 1.573 139 L HN -0.289 nan 8.230 nan 0.000 0.404 140 L N 1.250 122.605 121.223 0.221 0.000 2.385 140 L HA 0.266 4.606 4.340 -0.000 0.000 0.281 140 L C 0.108 177.060 176.870 0.137 0.000 1.106 140 L CA 0.689 55.663 54.840 0.223 0.000 0.856 140 L CB 0.200 42.387 42.059 0.214 0.000 1.186 140 L HN 0.626 nan 8.230 nan 0.000 0.453 141 D N 3.232 123.691 120.400 0.098 0.000 2.120 141 D HA 0.187 4.827 4.640 -0.000 0.000 0.202 141 D C 0.347 176.633 176.300 -0.022 0.000 0.972 141 D CA 1.486 55.514 54.000 0.048 0.000 0.837 141 D CB 0.211 41.035 40.800 0.039 0.000 0.989 141 D HN 0.680 nan 8.370 nan 0.000 0.469 142 A N -0.227 122.527 122.820 -0.111 0.000 2.435 142 A HA 0.752 5.072 4.320 -0.000 0.000 0.296 142 A C -1.359 176.059 177.584 -0.277 0.000 1.147 142 A CA -0.543 51.385 52.037 -0.181 0.000 0.775 142 A CB 1.466 20.333 19.000 -0.221 0.000 1.340 142 A HN 0.138 nan 8.150 nan 0.000 0.427 143 I N 0.323 120.744 120.570 -0.248 0.000 2.610 143 I HA 0.593 4.763 4.170 -0.000 0.000 0.289 143 I C 0.139 176.204 176.117 -0.087 0.000 1.163 143 I CA -0.199 60.961 61.300 -0.232 0.000 1.044 143 I CB 1.949 39.832 38.000 -0.195 0.000 1.251 143 I HN 0.898 nan 8.210 nan 0.000 0.424 144 G N 6.350 115.099 108.800 -0.085 0.000 3.175 144 G HA2 0.843 4.803 3.960 -0.000 0.000 0.255 144 G HA3 0.843 4.803 3.960 -0.000 0.000 0.255 144 G C -1.598 173.360 174.900 0.097 0.000 1.352 144 G CA -0.593 44.459 45.100 -0.081 0.000 1.037 144 G HN 0.470 nan 8.290 nan 0.000 0.556 145 I N -0.540 119.994 120.570 -0.061 0.000 2.710 145 I HA 0.268 4.438 4.170 -0.000 0.000 0.290 145 I C -1.359 174.633 176.117 -0.209 0.000 1.318 145 I CA -0.659 60.602 61.300 -0.065 0.000 1.045 145 I CB 2.525 40.628 38.000 0.172 0.000 1.307 145 I HN 0.401 nan 8.210 nan 0.000 0.424 146 H N 7.014 126.055 119.070 -0.049 0.000 2.473 146 H HA 0.650 5.206 4.556 -0.000 0.000 0.327 146 H C -0.797 174.510 175.328 -0.036 0.000 1.105 146 H CA -0.214 55.811 56.048 -0.039 0.000 1.280 146 H CB 1.655 31.392 29.762 -0.042 0.000 1.450 146 H HN 0.391 nan 8.280 nan 0.000 0.492 147 M N 1.346 121.010 119.600 0.106 0.000 2.530 147 M HA 0.365 4.845 4.480 -0.000 0.000 0.307 147 M C 0.014 176.337 176.300 0.039 0.000 1.161 147 M CA -0.540 54.798 55.300 0.063 0.000 0.903 147 M CB 2.632 35.269 32.600 0.062 0.000 1.711 147 M HN 0.487 nan 8.290 nan 0.000 0.451 148 S N 0.983 116.695 115.700 0.020 0.000 2.776 148 S HA 0.858 5.328 4.470 -0.000 0.000 0.292 148 S C -1.943 172.651 174.600 -0.011 0.000 1.187 148 S CA -0.559 57.639 58.200 -0.002 0.000 0.834 148 S CB 1.683 64.874 63.200 -0.015 0.000 1.199 148 S HN 0.552 nan 8.310 nan 0.000 0.514 149 L N 0.000 121.210 121.223 -0.021 0.000 2.949 149 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 149 L CA 0.000 54.822 54.840 -0.031 0.000 0.813 149 L CB 0.000 42.047 42.059 -0.021 0.000 0.961 149 L HN 0.000 nan 8.230 nan 0.000 0.502